REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ot7_1_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 0.000 174.551 174.600 -0.081 0.000 1.055 1 S CA 0.000 58.106 58.200 -0.156 0.000 1.107 1 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 2 Y N 1.968 122.279 120.300 0.017 0.000 2.298 2 Y HA 0.608 5.158 4.550 0.000 0.000 0.329 2 Y C 1.336 177.208 175.900 -0.047 0.000 1.293 2 Y CA -0.620 57.486 58.100 0.010 0.000 1.388 2 Y CB 0.672 39.082 38.460 -0.084 0.000 1.309 2 Y HN 0.694 nan 8.280 nan 0.000 0.544 3 T N -0.676 113.971 114.554 0.154 0.000 2.907 3 T HA 0.501 4.851 4.350 0.000 0.000 0.292 3 T C -1.004 173.683 174.700 -0.022 0.000 1.043 3 T CA -1.036 61.085 62.100 0.036 0.000 1.003 3 T CB 1.463 70.359 68.868 0.047 0.000 1.084 3 T HN 0.487 nan 8.240 nan 0.000 0.483 4 L N 4.234 125.387 121.223 -0.116 0.000 2.500 4 L HA 0.372 4.712 4.340 0.000 0.000 0.272 4 L C -2.036 174.821 176.870 -0.022 0.000 1.149 4 L CA -1.185 53.528 54.840 -0.212 0.000 0.897 4 L CB -0.133 41.727 42.059 -0.332 0.000 1.178 4 L HN 0.514 nan 8.230 nan 0.000 0.473 5 P HA 0.151 nan 4.420 nan 0.000 0.275 5 P C -0.883 176.522 177.300 0.174 0.000 1.228 5 P CA -0.371 62.833 63.100 0.174 0.000 0.786 5 P CB 0.702 32.569 31.700 0.278 0.000 0.927 6 S N 2.306 118.035 115.700 0.049 0.000 2.562 6 S HA 0.136 4.606 4.470 0.000 0.000 0.281 6 S C 0.595 175.032 174.600 -0.272 0.000 1.333 6 S CA -0.724 57.429 58.200 -0.078 0.000 1.052 6 S CB -0.052 63.093 63.200 -0.091 0.000 0.884 6 S HN 0.291 nan 8.310 nan 0.000 0.506 7 L N 3.847 124.702 121.223 -0.613 0.000 2.483 7 L HA 0.188 4.528 4.340 0.000 0.000 0.276 7 L C -1.137 175.322 176.870 -0.685 0.000 1.213 7 L CA -1.501 52.835 54.840 -0.840 0.000 0.843 7 L CB -0.560 40.879 42.059 -1.034 0.000 1.107 7 L HN 0.501 nan 8.230 nan 0.000 0.487 8 P HA 0.061 nan 4.420 nan 0.000 0.255 8 P C -1.301 175.830 177.300 -0.282 0.000 1.357 8 P CA 0.429 63.289 63.100 -0.399 0.000 0.839 8 P CB -0.082 31.525 31.700 -0.156 0.000 1.356 9 Y N -3.764 116.471 120.300 -0.108 0.000 2.779 9 Y HA 0.676 5.226 4.550 0.000 0.000 0.340 9 Y C -0.591 175.203 175.900 -0.177 0.000 1.252 9 Y CA -2.492 55.547 58.100 -0.103 0.000 1.072 9 Y CB -0.113 38.315 38.460 -0.055 0.000 1.343 9 Y HN -0.091 nan 8.280 nan 0.000 0.450 10 A N 0.162 123.041 122.820 0.099 0.000 2.346 10 A HA 0.354 4.675 4.320 0.000 0.000 0.252 10 A C -0.010 177.616 177.584 0.071 0.000 1.089 10 A CA -0.246 51.753 52.037 -0.064 0.000 0.797 10 A CB -0.299 18.681 19.000 -0.033 0.000 1.047 10 A HN 0.801 nan 8.150 nan 0.000 0.494 11 Y N 0.233 120.586 120.300 0.088 0.000 2.315 11 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 11 Y C 1.680 177.652 175.900 0.119 0.000 1.154 11 Y CA 1.775 59.936 58.100 0.102 0.000 1.229 11 Y CB -0.375 38.124 38.460 0.066 0.000 0.980 11 Y HN 0.755 nan 8.280 nan 0.000 0.540 12 D N -1.423 119.105 120.400 0.213 0.000 2.368 12 D HA 0.196 4.836 4.640 0.000 0.000 0.218 12 D C 1.627 177.973 176.300 0.075 0.000 1.112 12 D CA 0.546 54.630 54.000 0.139 0.000 0.834 12 D CB -0.444 40.417 40.800 0.103 0.000 0.953 12 D HN 0.128 nan 8.370 nan 0.000 0.505 13 A N 0.292 123.143 122.820 0.053 0.000 2.121 13 A HA 0.070 4.391 4.320 0.000 0.000 0.218 13 A C 1.894 179.404 177.584 -0.124 0.000 1.154 13 A CA 0.575 52.579 52.037 -0.055 0.000 0.679 13 A CB -0.436 18.495 19.000 -0.115 0.000 0.795 13 A HN 0.366 nan 8.150 nan 0.000 0.458 14 L N -0.267 120.910 121.223 -0.075 0.000 2.667 14 L HA 0.150 4.490 4.340 0.000 0.000 0.232 14 L C -0.010 176.908 176.870 0.081 0.000 1.138 14 L CA -0.394 54.419 54.840 -0.044 0.000 0.921 14 L CB -0.066 41.952 42.059 -0.067 0.000 1.180 14 L HN 0.188 nan 8.230 nan 0.000 0.487 15 E N 2.575 122.806 120.200 0.051 0.000 2.415 15 E HA 0.045 4.395 4.350 0.000 0.000 0.262 15 E C -1.746 174.762 176.600 -0.152 0.000 1.038 15 E CA -1.189 55.209 56.400 -0.004 0.000 0.921 15 E CB 0.739 30.446 29.700 0.011 0.000 0.950 15 E HN -0.006 nan 8.360 nan 0.000 0.438 16 P HA 0.135 nan 4.420 nan 0.000 0.248 16 P C 0.195 177.352 177.300 -0.239 0.000 1.708 16 P CA 0.193 63.137 63.100 -0.261 0.000 1.062 16 P CB 0.239 31.793 31.700 -0.244 0.000 1.562 17 H N -0.775 118.391 119.070 0.159 0.000 2.355 17 H HA 0.199 4.755 4.556 0.000 0.000 0.312 17 H C 0.319 176.038 175.328 0.653 0.000 1.051 17 H CA 0.542 56.759 56.048 0.282 0.000 1.389 17 H CB -0.240 29.559 29.762 0.062 0.000 1.455 17 H HN 0.093 nan 8.280 nan 0.000 0.575 18 F N 3.318 123.486 119.950 0.363 0.000 2.443 18 F HA 0.179 4.706 4.527 0.000 0.000 0.335 18 F C 0.553 176.512 175.800 0.266 0.000 1.104 18 F CA -2.093 56.143 58.000 0.393 0.000 1.013 18 F CB 0.966 40.202 39.000 0.394 0.000 1.136 18 F HN 0.111 nan 8.300 nan 0.000 0.470 19 D N 2.606 123.247 120.400 0.402 0.000 2.302 19 D HA 0.091 4.731 4.640 0.000 0.000 0.248 19 D C 0.698 177.136 176.300 0.229 0.000 1.094 19 D CA -0.401 53.735 54.000 0.226 0.000 0.897 19 D CB 1.560 42.431 40.800 0.117 0.000 1.200 19 D HN 0.718 nan 8.370 nan 0.000 0.429 20 K N 1.590 122.096 120.400 0.177 0.000 2.147 20 K HA -0.291 4.029 4.320 0.000 0.000 0.205 20 K C 1.829 178.494 176.600 0.110 0.000 1.049 20 K CA 1.068 57.463 56.287 0.181 0.000 0.936 20 K CB -0.128 32.468 32.500 0.160 0.000 0.722 20 K HN 0.532 nan 8.250 nan 0.000 0.446 21 Q N 1.030 120.875 119.800 0.075 0.000 2.020 21 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 21 Q C 1.689 177.709 176.000 0.032 0.000 0.982 21 Q CA 2.241 58.057 55.803 0.022 0.000 0.838 21 Q CB -0.158 28.594 28.738 0.022 0.000 0.899 21 Q HN 0.407 nan 8.270 nan 0.000 0.423 22 T N 1.322 115.938 114.554 0.104 0.000 2.746 22 T HA -0.142 4.209 4.350 0.000 0.000 0.267 22 T C 1.826 176.682 174.700 0.259 0.000 1.039 22 T CA 1.420 63.619 62.100 0.165 0.000 1.142 22 T CB -0.108 68.870 68.868 0.183 0.000 0.866 22 T HN 0.285 nan 8.240 nan 0.000 0.444 23 M N 1.040 120.808 119.600 0.280 0.000 2.149 23 M HA -0.110 4.370 4.480 0.000 0.000 0.261 23 M C 2.302 178.643 176.300 0.068 0.000 1.064 23 M CA 1.496 56.998 55.300 0.335 0.000 1.102 23 M CB -0.966 31.861 32.600 0.379 0.000 1.369 23 M HN 0.429 nan 8.290 nan 0.000 0.408 24 E N 0.569 120.605 120.200 -0.274 0.000 2.046 24 E HA -0.118 4.232 4.350 0.000 0.000 0.190 24 E C 2.036 178.499 176.600 -0.229 0.000 0.982 24 E CA 0.867 56.822 56.400 -0.742 0.000 0.800 24 E CB 0.033 29.136 29.700 -0.996 0.000 0.756 24 E HN 0.474 nan 8.360 nan 0.000 0.449 25 I N 0.370 120.898 120.570 -0.070 0.000 2.202 25 I HA -0.263 3.907 4.170 0.000 0.000 0.242 25 I C 2.606 178.809 176.117 0.143 0.000 1.091 25 I CA 1.506 62.803 61.300 -0.005 0.000 1.368 25 I CB -0.536 37.474 38.000 0.017 0.000 1.058 25 I HN 0.317 nan 8.210 nan 0.000 0.410 26 H N -0.244 118.951 119.070 0.209 0.000 2.352 26 H HA -0.264 4.292 4.556 0.000 0.000 0.299 26 H C 2.467 178.069 175.328 0.456 0.000 1.097 26 H CA 1.890 58.181 56.048 0.404 0.000 1.311 26 H CB 0.089 30.220 29.762 0.616 0.000 1.377 26 H HN 0.380 nan 8.280 nan 0.000 0.504 27 H N -0.477 118.770 119.070 0.295 0.000 2.317 27 H HA -0.088 4.469 4.556 0.000 0.000 0.304 27 H C 2.260 177.618 175.328 0.049 0.000 1.067 27 H CA 1.850 57.957 56.048 0.098 0.000 1.352 27 H CB 0.066 29.648 29.762 -0.300 0.000 1.398 27 H HN 0.518 nan 8.280 nan 0.000 0.510 28 T N -1.497 113.008 114.554 -0.083 0.000 3.023 28 T HA 0.035 4.385 4.350 0.000 0.000 0.266 28 T C 1.643 176.228 174.700 -0.191 0.000 1.093 28 T CA 0.365 62.357 62.100 -0.180 0.000 1.129 28 T CB 0.278 69.100 68.868 -0.077 0.000 0.899 28 T HN 0.099 nan 8.240 nan 0.000 0.491 29 K N 0.184 120.470 120.400 -0.190 0.000 2.267 29 K HA 0.239 4.559 4.320 0.000 0.000 0.213 29 K C 2.367 178.727 176.600 -0.401 0.000 1.060 29 K CA 0.684 56.785 56.287 -0.311 0.000 0.935 29 K CB -0.654 31.605 32.500 -0.401 0.000 1.096 29 K HN 0.375 nan 8.250 nan 0.000 0.468 30 H N 0.360 119.286 119.070 -0.240 0.000 2.299 30 H HA -0.067 4.489 4.556 0.000 0.000 0.302 30 H C 2.196 177.191 175.328 -0.555 0.000 1.078 30 H CA 1.615 57.383 56.048 -0.466 0.000 1.323 30 H CB -0.298 29.157 29.762 -0.512 0.000 1.381 30 H HN 0.425 nan 8.280 nan 0.000 0.498 31 H N 0.425 119.362 119.070 -0.222 0.000 2.353 31 H HA -0.163 4.393 4.556 0.000 0.000 0.300 31 H C 2.469 177.709 175.328 -0.147 0.000 1.090 31 H CA 1.153 57.120 56.048 -0.135 0.000 1.327 31 H CB 0.450 30.323 29.762 0.185 0.000 1.383 31 H HN 0.162 nan 8.280 nan 0.000 0.508 32 Q N 0.308 120.004 119.800 -0.172 0.000 2.112 32 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 32 Q C 2.194 178.090 176.000 -0.174 0.000 0.987 32 Q CA 2.474 58.143 55.803 -0.225 0.000 0.858 32 Q CB -0.449 28.149 28.738 -0.232 0.000 0.905 32 Q HN 0.389 nan 8.270 nan 0.000 0.420 33 T N -0.154 114.251 114.554 -0.249 0.000 2.777 33 T HA -0.129 4.221 4.350 0.000 0.000 0.266 33 T C 1.173 175.805 174.700 -0.115 0.000 1.040 33 T CA 1.437 63.397 62.100 -0.234 0.000 1.141 33 T CB -0.426 68.237 68.868 -0.341 0.000 0.868 33 T HN 0.326 nan 8.240 nan 0.000 0.444 34 Y N 1.201 121.522 120.300 0.035 0.000 2.181 34 Y HA -0.079 4.471 4.550 0.000 0.000 0.288 34 Y C 2.599 178.542 175.900 0.070 0.000 1.146 34 Y CA -0.299 57.850 58.100 0.082 0.000 1.164 34 Y CB -1.416 37.123 38.460 0.132 0.000 0.982 34 Y HN 0.009 nan 8.280 nan 0.000 0.515 35 V N 0.710 120.710 119.914 0.143 0.000 2.287 35 V HA -0.331 3.789 4.120 0.000 0.000 0.248 35 V C 2.088 178.206 176.094 0.038 0.000 1.053 35 V CA 2.129 64.416 62.300 -0.021 0.000 1.027 35 V CB -0.691 31.008 31.823 -0.207 0.000 0.646 35 V HN 0.420 nan 8.190 nan 0.000 0.447 36 N N 0.896 119.597 118.700 0.001 0.000 2.061 36 N HA -0.166 4.574 4.740 0.000 0.000 0.193 36 N C 1.630 177.162 175.510 0.037 0.000 1.030 36 N CA 1.751 54.800 53.050 -0.000 0.000 0.856 36 N CB -0.647 37.823 38.487 -0.029 0.000 1.023 36 N HN 0.480 nan 8.380 nan 0.000 0.424 37 N N 0.632 119.376 118.700 0.072 0.000 2.216 37 N HA 0.035 4.775 4.740 0.000 0.000 0.183 37 N C 1.622 177.199 175.510 0.111 0.000 1.017 37 N CA 0.925 54.029 53.050 0.090 0.000 0.861 37 N CB -0.388 38.171 38.487 0.120 0.000 0.986 37 N HN 0.235 nan 8.380 nan 0.000 0.428 38 A N 1.713 124.633 122.820 0.166 0.000 1.858 38 A HA -0.151 4.169 4.320 0.000 0.000 0.216 38 A C 2.047 179.700 177.584 0.116 0.000 1.190 38 A CA 1.412 53.574 52.037 0.207 0.000 0.617 38 A CB -0.636 18.600 19.000 0.393 0.000 0.827 38 A HN 0.195 nan 8.150 nan 0.000 0.443 39 N N 0.561 119.309 118.700 0.080 0.000 2.060 39 N HA -0.198 4.542 4.740 0.000 0.000 0.195 39 N C 1.864 177.362 175.510 -0.019 0.000 1.028 39 N CA 1.858 54.890 53.050 -0.031 0.000 0.861 39 N CB -0.679 37.793 38.487 -0.024 0.000 1.029 39 N HN 0.493 nan 8.380 nan 0.000 0.428 40 A N 0.633 123.458 122.820 0.009 0.000 1.908 40 A HA -0.002 4.318 4.320 0.000 0.000 0.218 40 A C 2.327 179.915 177.584 0.006 0.000 1.181 40 A CA 2.140 54.181 52.037 0.006 0.000 0.627 40 A CB -0.889 18.120 19.000 0.015 0.000 0.818 40 A HN 0.350 nan 8.150 nan 0.000 0.445 41 A N -0.747 122.083 122.820 0.017 0.000 1.968 41 A HA 0.121 4.441 4.320 0.000 0.000 0.217 41 A C 2.018 179.600 177.584 -0.002 0.000 1.169 41 A CA 1.234 53.277 52.037 0.010 0.000 0.638 41 A CB -0.440 18.572 19.000 0.020 0.000 0.812 41 A HN 0.455 nan 8.150 nan 0.000 0.446 42 L N -0.844 120.374 121.223 -0.008 0.000 2.492 42 L HA -0.044 4.296 4.340 0.000 0.000 0.223 42 L C 2.303 179.166 176.870 -0.012 0.000 1.132 42 L CA 0.826 55.657 54.840 -0.015 0.000 0.850 42 L CB -0.195 41.823 42.059 -0.068 0.000 0.966 42 L HN 0.420 nan 8.230 nan 0.000 0.454 43 E N 0.988 121.178 120.200 -0.017 0.000 2.097 43 E HA -0.246 4.104 4.350 0.000 0.000 0.196 43 E C 2.110 178.713 176.600 0.005 0.000 1.000 43 E CA 1.811 58.203 56.400 -0.012 0.000 0.804 43 E CB -0.049 29.645 29.700 -0.011 0.000 0.740 43 E HN 0.397 nan 8.360 nan 0.000 0.454 44 S N -0.954 114.753 115.700 0.012 0.000 2.650 44 S HA 0.073 4.543 4.470 0.000 0.000 0.219 44 S C 0.318 174.946 174.600 0.047 0.000 0.960 44 S CA -0.180 58.033 58.200 0.022 0.000 0.925 44 S CB 0.172 63.382 63.200 0.017 0.000 0.775 44 S HN 0.134 nan 8.310 nan 0.000 0.525 45 L N 1.487 122.749 121.223 0.066 0.000 2.678 45 L HA 0.491 4.831 4.340 0.000 0.000 0.250 45 L C -2.081 174.880 176.870 0.153 0.000 1.455 45 L CA -2.075 52.854 54.840 0.147 0.000 0.823 45 L CB 1.186 43.344 42.059 0.165 0.000 1.107 45 L HN -0.043 nan 8.230 nan 0.000 0.514 46 P HA -0.237 nan 4.420 nan 0.000 0.216 46 P C 1.421 178.734 177.300 0.022 0.000 1.154 46 P CA 1.422 64.545 63.100 0.039 0.000 0.865 46 P CB 0.284 31.996 31.700 0.021 0.000 0.789 47 E N -0.564 119.638 120.200 0.003 0.000 2.110 47 E HA -0.186 4.164 4.350 0.000 0.000 0.193 47 E C 1.765 178.239 176.600 -0.209 0.000 0.988 47 E CA 1.517 57.835 56.400 -0.137 0.000 0.804 47 E CB -1.360 28.195 29.700 -0.242 0.000 0.745 47 E HN 0.294 nan 8.360 nan 0.000 0.458 48 F N 1.430 121.384 119.950 0.007 0.000 2.387 48 F HA 0.301 4.828 4.527 0.000 0.000 0.294 48 F C 2.698 178.500 175.800 0.004 0.000 1.093 48 F CA 0.625 58.636 58.000 0.017 0.000 1.420 48 F CB -0.344 38.671 39.000 0.024 0.000 1.086 48 F HN 0.080 nan 8.300 nan 0.000 0.531 49 A N 0.129 123.030 122.820 0.136 0.000 2.070 49 A HA -0.173 4.147 4.320 0.000 0.000 0.220 49 A C 1.876 179.448 177.584 -0.021 0.000 1.159 49 A CA 1.663 53.700 52.037 -0.001 0.000 0.656 49 A CB -0.613 18.365 19.000 -0.036 0.000 0.800 49 A HN 0.305 nan 8.150 nan 0.000 0.453 50 N N -0.255 118.457 118.700 0.020 0.000 2.446 50 N HA 0.102 4.842 4.740 0.000 0.000 0.179 50 N C 0.396 175.947 175.510 0.068 0.000 1.054 50 N CA 0.257 53.323 53.050 0.025 0.000 0.905 50 N CB -0.207 38.283 38.487 0.005 0.000 0.973 50 N HN 0.474 nan 8.380 nan 0.000 0.448 51 L N 1.811 123.093 121.223 0.099 0.000 2.452 51 L HA 0.251 4.591 4.340 0.000 0.000 0.267 51 L C -1.939 175.054 176.870 0.205 0.000 1.188 51 L CA -1.641 53.276 54.840 0.128 0.000 0.821 51 L CB -0.253 41.887 42.059 0.135 0.000 1.102 51 L HN -0.182 nan 8.230 nan 0.000 0.470 52 P HA -0.054 nan 4.420 nan 0.000 0.266 52 P C 0.765 178.176 177.300 0.186 0.000 1.195 52 P CA -0.071 63.136 63.100 0.179 0.000 0.768 52 P CB 0.844 32.607 31.700 0.105 0.000 0.838 53 V N 3.042 123.044 119.914 0.146 0.000 2.380 53 V HA -0.305 3.815 4.120 0.000 0.000 0.251 53 V C 1.637 177.732 176.094 0.000 0.000 1.063 53 V CA 2.220 64.533 62.300 0.022 0.000 1.055 53 V CB -0.826 30.763 31.823 -0.391 0.000 0.657 53 V HN 0.525 nan 8.190 nan 0.000 0.455 54 E N -0.164 120.021 120.200 -0.025 0.000 2.204 54 E HA -0.209 4.141 4.350 0.000 0.000 0.195 54 E C 2.127 178.742 176.600 0.024 0.000 0.990 54 E CA 1.454 57.840 56.400 -0.022 0.000 0.821 54 E CB -0.151 29.547 29.700 -0.004 0.000 0.750 54 E HN 0.823 nan 8.360 nan 0.000 0.477 55 E N -0.045 120.191 120.200 0.060 0.000 2.140 55 E HA -0.075 4.275 4.350 0.000 0.000 0.191 55 E C 1.880 178.540 176.600 0.100 0.000 0.973 55 E CA 0.106 56.549 56.400 0.073 0.000 0.829 55 E CB 0.059 29.804 29.700 0.075 0.000 0.781 55 E HN 0.186 nan 8.360 nan 0.000 0.466 56 L N 2.084 123.392 121.223 0.142 0.000 2.042 56 L HA -0.164 4.176 4.340 0.000 0.000 0.210 56 L C 2.233 179.180 176.870 0.128 0.000 1.076 56 L CA 1.786 56.741 54.840 0.192 0.000 0.749 56 L CB -0.483 41.729 42.059 0.255 0.000 0.893 56 L HN 0.409 nan 8.230 nan 0.000 0.432 57 I N -3.271 117.342 120.570 0.071 0.000 3.444 57 I HA -0.034 4.136 4.170 0.000 0.000 0.287 57 I C 1.681 177.807 176.117 0.014 0.000 1.302 57 I CA 1.101 62.416 61.300 0.025 0.000 1.368 57 I CB -1.054 36.931 38.000 -0.025 0.000 1.048 57 I HN 0.406 nan 8.210 nan 0.000 0.487 58 T N -2.194 112.381 114.554 0.034 0.000 3.107 58 T HA 0.194 4.544 4.350 0.000 0.000 0.249 58 T C 1.141 175.873 174.700 0.054 0.000 1.096 58 T CA 0.003 62.121 62.100 0.031 0.000 1.012 58 T CB -0.143 68.743 68.868 0.030 0.000 0.977 58 T HN 0.475 nan 8.240 nan 0.000 0.527 59 K N 0.593 121.045 120.400 0.087 0.000 2.564 59 K HA 0.410 4.730 4.320 0.000 0.000 0.205 59 K C 1.151 177.813 176.600 0.103 0.000 1.053 59 K CA -0.209 56.155 56.287 0.129 0.000 1.072 59 K CB 0.322 32.957 32.500 0.225 0.000 0.822 59 K HN 0.255 nan 8.250 nan 0.000 0.497 60 L N 0.975 122.224 121.223 0.044 0.000 2.129 60 L HA -0.228 4.112 4.340 0.000 0.000 0.212 60 L C 1.376 178.241 176.870 -0.009 0.000 1.087 60 L CA 1.251 56.089 54.840 -0.004 0.000 0.757 60 L CB -0.288 41.769 42.059 -0.005 0.000 0.896 60 L HN 0.250 nan 8.230 nan 0.000 0.434 61 D N -0.490 119.923 120.400 0.022 0.000 2.347 61 D HA -0.116 4.524 4.640 0.000 0.000 0.215 61 D C 2.068 178.394 176.300 0.043 0.000 0.976 61 D CA 0.745 54.760 54.000 0.023 0.000 0.884 61 D CB 0.114 40.931 40.800 0.028 0.000 0.915 61 D HN 0.495 nan 8.370 nan 0.000 0.526 62 Q N -0.166 119.685 119.800 0.085 0.000 2.424 62 Q HA 0.122 4.462 4.340 0.000 0.000 0.204 62 Q C 0.673 176.752 176.000 0.132 0.000 0.933 62 Q CA 0.073 55.975 55.803 0.166 0.000 0.929 62 Q CB 0.707 29.627 28.738 0.303 0.000 1.037 62 Q HN 0.253 nan 8.270 nan 0.000 0.511 63 L N 1.937 123.102 121.223 -0.096 0.000 2.453 63 L HA 0.196 4.536 4.340 0.000 0.000 0.261 63 L C -1.982 174.811 176.870 -0.128 0.000 1.179 63 L CA -2.062 52.584 54.840 -0.323 0.000 0.813 63 L CB -0.152 41.668 42.059 -0.398 0.000 1.110 63 L HN -0.114 nan 8.230 nan 0.000 0.466 64 P HA -0.020 nan 4.420 nan 0.000 0.266 64 P C 0.162 177.433 177.300 -0.050 0.000 1.195 64 P CA 0.029 63.100 63.100 -0.048 0.000 0.768 64 P CB 0.778 32.454 31.700 -0.039 0.000 0.838 65 A N 3.907 126.714 122.820 -0.023 0.000 1.927 65 A HA -0.247 4.074 4.320 0.000 0.000 0.220 65 A C 1.605 179.178 177.584 -0.019 0.000 1.185 65 A CA 2.239 54.265 52.037 -0.017 0.000 0.639 65 A CB -1.142 17.855 19.000 -0.005 0.000 0.820 65 A HN 0.685 nan 8.150 nan 0.000 0.451 66 D N -1.458 118.932 120.400 -0.018 0.000 2.363 66 D HA -0.036 4.605 4.640 0.000 0.000 0.226 66 D C 1.086 177.374 176.300 -0.019 0.000 1.020 66 D CA 0.578 54.571 54.000 -0.012 0.000 0.892 66 D CB -0.066 40.731 40.800 -0.006 0.000 0.900 66 D HN 0.359 nan 8.370 nan 0.000 0.531 67 K N 0.164 120.540 120.400 -0.041 0.000 2.373 67 K HA 0.093 4.413 4.320 0.000 0.000 0.200 67 K C 1.689 178.255 176.600 -0.056 0.000 1.054 67 K CA -0.160 56.094 56.287 -0.055 0.000 1.065 67 K CB 0.898 33.336 32.500 -0.102 0.000 0.886 67 K HN 0.120 nan 8.250 nan 0.000 0.546 68 K N 1.268 121.639 120.400 -0.048 0.000 2.002 68 K HA -0.088 4.232 4.320 0.000 0.000 0.209 68 K C 1.712 178.305 176.600 -0.012 0.000 1.048 68 K CA 1.838 58.101 56.287 -0.040 0.000 0.930 68 K CB 0.099 32.581 32.500 -0.029 0.000 0.714 68 K HN -0.092 nan 8.250 nan 0.000 0.438 69 T N 0.554 115.110 114.554 0.004 0.000 2.737 69 T HA -0.127 4.223 4.350 0.000 0.000 0.265 69 T C 1.745 176.467 174.700 0.038 0.000 1.038 69 T CA 1.289 63.404 62.100 0.024 0.000 1.144 69 T CB -0.224 68.662 68.868 0.029 0.000 0.866 69 T HN 0.126 nan 8.240 nan 0.000 0.434 70 V N 1.063 120.998 119.914 0.035 0.000 2.407 70 V HA -0.073 4.047 4.120 0.000 0.000 0.248 70 V C 2.181 178.312 176.094 0.062 0.000 1.055 70 V CA 1.562 63.895 62.300 0.055 0.000 1.049 70 V CB -0.454 31.396 31.823 0.046 0.000 0.662 70 V HN 0.466 nan 8.190 nan 0.000 0.455 71 L N -0.250 120.995 121.223 0.036 0.000 2.131 71 L HA -0.054 4.286 4.340 0.000 0.000 0.206 71 L C 2.743 179.640 176.870 0.045 0.000 1.087 71 L CA 1.769 56.637 54.840 0.047 0.000 0.767 71 L CB -0.640 41.425 42.059 0.009 0.000 0.917 71 L HN 0.322 nan 8.230 nan 0.000 0.441 72 R N 0.529 121.044 120.500 0.026 0.000 2.096 72 R HA -0.218 4.122 4.340 0.000 0.000 0.240 72 R C 2.013 178.329 176.300 0.027 0.000 1.139 72 R CA 2.172 58.284 56.100 0.021 0.000 0.952 72 R CB -0.187 30.125 30.300 0.020 0.000 0.854 72 R HN 0.365 nan 8.270 nan 0.000 0.436 73 N N 0.435 119.166 118.700 0.051 0.000 2.106 73 N HA -0.106 4.634 4.740 0.000 0.000 0.188 73 N C 1.299 176.813 175.510 0.006 0.000 1.029 73 N CA 1.464 54.551 53.050 0.062 0.000 0.848 73 N CB -0.380 38.180 38.487 0.121 0.000 1.007 73 N HN 0.382 nan 8.380 nan 0.000 0.423 74 N N 0.466 119.212 118.700 0.077 0.000 2.305 74 N HA 0.083 4.823 4.740 0.000 0.000 0.179 74 N C 1.605 177.195 175.510 0.132 0.000 1.019 74 N CA 0.693 53.825 53.050 0.137 0.000 0.869 74 N CB -0.048 38.574 38.487 0.225 0.000 1.000 74 N HN 0.138 nan 8.380 nan 0.000 0.431 75 A N 1.237 124.137 122.820 0.133 0.000 1.930 75 A HA 0.020 4.340 4.320 0.000 0.000 0.217 75 A C 2.333 179.928 177.584 0.018 0.000 1.175 75 A CA 1.852 53.971 52.037 0.137 0.000 0.627 75 A CB -1.152 17.944 19.000 0.160 0.000 0.815 75 A HN 0.336 nan 8.150 nan 0.000 0.443 76 G N -0.374 108.405 108.800 -0.034 0.000 2.446 76 G HA2 -0.023 3.937 3.960 0.000 0.000 0.217 76 G HA3 -0.023 3.937 3.960 0.000 0.000 0.217 76 G C 1.560 176.344 174.900 -0.192 0.000 1.168 76 G CA 1.299 46.331 45.100 -0.115 0.000 0.771 76 G HN 0.705 nan 8.290 nan 0.000 0.551 77 G N -0.063 108.577 108.800 -0.267 0.000 2.440 77 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 77 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 77 G C 1.659 176.539 174.900 -0.034 0.000 1.154 77 G CA 1.497 46.314 45.100 -0.473 0.000 0.767 77 G HN 0.554 nan 8.290 nan 0.000 0.552 78 H N 1.345 120.401 119.070 -0.023 0.000 2.326 78 H HA 0.173 4.729 4.556 0.000 0.000 0.301 78 H C 2.650 177.971 175.328 -0.011 0.000 1.081 78 H CA 1.717 57.840 56.048 0.125 0.000 1.334 78 H CB -0.559 29.242 29.762 0.066 0.000 1.385 78 H HN 0.260 nan 8.280 nan 0.000 0.504 79 A N 0.843 123.517 122.820 -0.244 0.000 1.858 79 A HA -0.223 4.097 4.320 0.000 0.000 0.216 79 A C 2.318 179.721 177.584 -0.301 0.000 1.190 79 A CA 1.773 53.618 52.037 -0.320 0.000 0.617 79 A CB -0.545 18.305 19.000 -0.251 0.000 0.827 79 A HN 0.550 nan 8.150 nan 0.000 0.443 80 N N -0.373 118.095 118.700 -0.386 0.000 2.069 80 N HA -0.159 4.581 4.740 0.000 0.000 0.191 80 N C 1.534 176.668 175.510 -0.627 0.000 1.031 80 N CA 1.948 54.586 53.050 -0.685 0.000 0.852 80 N CB -0.753 36.946 38.487 -1.314 0.000 1.018 80 N HN 0.734 nan 8.380 nan 0.000 0.423 81 H N -0.099 118.695 119.070 -0.460 0.000 2.389 81 H HA 0.143 4.700 4.556 0.000 0.000 0.299 81 H C 2.152 177.208 175.328 -0.454 0.000 1.081 81 H CA 1.355 57.072 56.048 -0.551 0.000 1.345 81 H CB -0.046 29.210 29.762 -0.844 0.000 1.393 81 H HN 0.106 nan 8.280 nan 0.000 0.520 82 S N 0.242 115.916 115.700 -0.044 0.000 2.356 82 S HA -0.145 4.325 4.470 0.000 0.000 0.223 82 S C 2.168 176.831 174.600 0.103 0.000 1.032 82 S CA 1.135 59.449 58.200 0.191 0.000 1.005 82 S CB -0.360 62.853 63.200 0.023 0.000 0.867 82 S HN 0.345 nan 8.310 nan 0.000 0.449 83 L N 0.289 121.508 121.223 -0.006 0.000 2.017 83 L HA -0.110 4.231 4.340 0.000 0.000 0.208 83 L C 2.196 179.138 176.870 0.120 0.000 1.073 83 L CA 1.568 56.437 54.840 0.047 0.000 0.745 83 L CB -0.390 41.679 42.059 0.017 0.000 0.894 83 L HN 0.244 nan 8.230 nan 0.000 0.432 84 F N 0.194 120.055 119.950 -0.148 0.000 2.063 84 F HA -0.284 4.244 4.527 0.000 0.000 0.298 84 F C 1.931 177.739 175.800 0.013 0.000 1.109 84 F CA 1.856 59.781 58.000 -0.125 0.000 1.212 84 F CB -0.934 37.870 39.000 -0.327 0.000 0.973 84 F HN 0.176 nan 8.300 nan 0.000 0.480 85 W N 0.492 121.902 121.300 0.183 0.000 2.355 85 W HA -0.163 4.497 4.660 0.000 0.000 0.309 85 W C 2.473 179.051 176.519 0.098 0.000 1.206 85 W CA 1.006 58.407 57.345 0.092 0.000 1.284 85 W CB -0.616 28.909 29.460 0.108 0.000 1.145 85 W HN -0.134 nan 8.180 nan 0.000 0.502 86 K N -0.121 120.459 120.400 0.300 0.000 2.211 86 K HA -0.061 4.260 4.320 0.000 0.000 0.203 86 K C 2.112 178.802 176.600 0.151 0.000 1.050 86 K CA 1.158 57.568 56.287 0.205 0.000 0.945 86 K CB -0.594 32.002 32.500 0.159 0.000 0.732 86 K HN 0.230 nan 8.250 nan 0.000 0.451 87 G N 0.642 109.509 108.800 0.111 0.000 3.088 87 G HA2 0.100 4.060 3.960 0.000 0.000 0.212 87 G HA3 0.100 4.060 3.960 0.000 0.000 0.212 87 G C 0.197 175.064 174.900 -0.054 0.000 1.173 87 G CA -0.083 45.044 45.100 0.045 0.000 0.779 87 G HN 0.003 nan 8.290 nan 0.000 0.540 88 L N -0.154 121.048 121.223 -0.035 0.000 2.346 88 L HA 0.713 5.053 4.340 0.000 0.000 0.274 88 L C -0.211 176.569 176.870 -0.150 0.000 1.007 88 L CA -0.902 53.841 54.840 -0.161 0.000 0.818 88 L CB 2.421 44.365 42.059 -0.192 0.000 1.284 88 L HN -0.049 nan 8.230 nan 0.000 0.424 89 K N 2.558 122.796 120.400 -0.269 0.000 2.663 89 K HA 0.224 4.544 4.320 0.000 0.000 0.267 89 K C -1.648 174.820 176.600 -0.220 0.000 1.004 89 K CA -0.738 55.415 56.287 -0.224 0.000 0.947 89 K CB 1.477 33.928 32.500 -0.082 0.000 1.372 89 K HN 0.478 nan 8.250 nan 0.000 0.411 90 K N 0.840 121.127 120.400 -0.189 0.000 2.202 90 K HA 0.355 4.675 4.320 0.000 0.000 0.264 90 K C 0.722 177.281 176.600 -0.069 0.000 1.010 90 K CA 0.845 57.056 56.287 -0.126 0.000 0.940 90 K CB 0.993 33.456 32.500 -0.062 0.000 0.983 90 K HN 0.872 nan 8.250 nan 0.000 0.475 91 G N 0.946 109.718 108.800 -0.046 0.000 2.141 91 G HA2 -0.258 3.703 3.960 0.000 0.000 0.231 91 G HA3 -0.258 3.703 3.960 0.000 0.000 0.231 91 G C 0.183 175.089 174.900 0.009 0.000 0.984 91 G CA 0.382 45.476 45.100 -0.010 0.000 0.660 91 G HN 0.710 nan 8.290 nan 0.000 0.525 92 T N -1.135 113.430 114.554 0.017 0.000 2.927 92 T HA 0.758 5.109 4.350 0.000 0.000 0.281 92 T C 0.104 174.885 174.700 0.135 0.000 0.998 92 T CA 0.438 62.584 62.100 0.077 0.000 1.019 92 T CB 2.155 71.080 68.868 0.095 0.000 1.061 92 T HN 1.338 nan 8.240 nan 0.000 0.518 93 T N 0.264 114.897 114.554 0.132 0.000 2.921 93 T HA 0.508 4.858 4.350 0.000 0.000 0.297 93 T C -0.593 174.078 174.700 -0.048 0.000 1.013 93 T CA -1.013 61.120 62.100 0.054 0.000 0.990 93 T CB 1.228 70.091 68.868 -0.009 0.000 1.023 93 T HN 0.711 nan 8.240 nan 0.000 0.447 94 L N 3.920 124.916 121.223 -0.378 0.000 2.462 94 L HA 0.433 4.773 4.340 0.000 0.000 0.272 94 L C 0.238 176.886 176.870 -0.370 0.000 1.166 94 L CA 1.025 55.441 54.840 -0.707 0.000 0.880 94 L CB -0.428 40.787 42.059 -1.406 0.000 1.142 94 L HN 1.005 nan 8.230 nan 0.000 0.473 95 Q N 3.832 123.485 119.800 -0.246 0.000 2.832 95 Q HA 0.702 5.042 4.340 0.000 0.000 0.331 95 Q C 0.202 176.145 176.000 -0.095 0.000 0.833 95 Q CA -0.700 55.015 55.803 -0.147 0.000 0.794 95 Q CB 0.354 29.043 28.738 -0.081 0.000 1.387 95 Q HN 0.982 nan 8.270 nan 0.000 0.508 96 G N 0.975 109.744 108.800 -0.052 0.000 2.578 96 G HA2 -0.367 3.593 3.960 0.000 0.000 0.275 96 G HA3 -0.367 3.593 3.960 0.000 0.000 0.275 96 G C -0.013 174.891 174.900 0.006 0.000 1.271 96 G CA 0.800 45.895 45.100 -0.007 0.000 0.941 96 G HN 0.816 nan 8.290 nan 0.000 0.564 97 D N -0.621 119.825 120.400 0.076 0.000 2.133 97 D HA -0.074 4.567 4.640 0.000 0.000 0.195 97 D C 2.475 178.842 176.300 0.112 0.000 0.997 97 D CA 1.570 55.663 54.000 0.154 0.000 0.840 97 D CB -0.133 40.829 40.800 0.270 0.000 0.947 97 D HN 0.373 nan 8.370 nan 0.000 0.452 98 L N 1.015 122.256 121.223 0.030 0.000 2.017 98 L HA -0.152 4.188 4.340 0.000 0.000 0.208 98 L C 1.992 178.655 176.870 -0.345 0.000 1.073 98 L CA 1.852 56.506 54.840 -0.309 0.000 0.745 98 L CB -0.577 41.370 42.059 -0.186 0.000 0.894 98 L HN -0.094 nan 8.230 nan 0.000 0.432 99 K N -0.833 119.402 120.400 -0.275 0.000 2.063 99 K HA -0.181 4.139 4.320 0.000 0.000 0.208 99 K C 1.956 178.433 176.600 -0.205 0.000 1.048 99 K CA 1.446 57.549 56.287 -0.307 0.000 0.928 99 K CB -0.239 32.095 32.500 -0.277 0.000 0.713 99 K HN 0.430 nan 8.250 nan 0.000 0.442 100 A N 0.943 123.688 122.820 -0.126 0.000 1.902 100 A HA -0.078 4.243 4.320 0.000 0.000 0.217 100 A C 2.332 179.880 177.584 -0.060 0.000 1.181 100 A CA 1.794 53.790 52.037 -0.068 0.000 0.623 100 A CB -0.810 18.179 19.000 -0.019 0.000 0.818 100 A HN 0.493 nan 8.150 nan 0.000 0.443 101 A N -0.171 122.599 122.820 -0.084 0.000 1.933 101 A HA -0.064 4.256 4.320 0.000 0.000 0.218 101 A C 2.111 179.637 177.584 -0.095 0.000 1.175 101 A CA 1.493 53.484 52.037 -0.078 0.000 0.628 101 A CB -0.578 18.321 19.000 -0.168 0.000 0.814 101 A HN 0.490 nan 8.150 nan 0.000 0.444 102 I N -0.455 120.017 120.570 -0.163 0.000 2.226 102 I HA -0.261 3.910 4.170 0.000 0.000 0.245 102 I C 2.490 178.663 176.117 0.093 0.000 1.100 102 I CA 1.630 62.901 61.300 -0.047 0.000 1.374 102 I CB -0.362 37.426 38.000 -0.353 0.000 1.057 102 I HN 0.416 nan 8.210 nan 0.000 0.413 103 E N 0.246 120.436 120.200 -0.016 0.000 2.110 103 E HA -0.260 4.090 4.350 0.000 0.000 0.193 103 E C 2.256 178.871 176.600 0.024 0.000 0.988 103 E CA 0.920 57.327 56.400 0.011 0.000 0.804 103 E CB -0.124 29.555 29.700 -0.035 0.000 0.745 103 E HN 0.358 nan 8.360 nan 0.000 0.458 104 R N 0.872 121.370 120.500 -0.003 0.000 2.066 104 R HA -0.146 4.194 4.340 0.000 0.000 0.232 104 R C 1.308 177.578 176.300 -0.049 0.000 1.131 104 R CA 1.737 57.828 56.100 -0.016 0.000 0.955 104 R CB 0.119 30.411 30.300 -0.013 0.000 0.851 104 R HN 0.047 nan 8.270 nan 0.000 0.432 105 D N -0.838 119.503 120.400 -0.099 0.000 2.249 105 D HA -0.053 4.587 4.640 0.000 0.000 0.205 105 D C 0.875 176.874 176.300 -0.502 0.000 0.962 105 D CA 0.986 54.796 54.000 -0.316 0.000 0.860 105 D CB 0.211 40.747 40.800 -0.440 0.000 0.955 105 D HN 0.271 nan 8.370 nan 0.000 0.505 106 F N -1.117 118.859 119.950 0.044 0.000 2.706 106 F HA 0.322 4.849 4.527 0.000 0.000 0.313 106 F C 1.939 177.772 175.800 0.055 0.000 1.096 106 F CA 0.210 58.261 58.000 0.085 0.000 1.219 106 F CB 1.043 40.147 39.000 0.174 0.000 1.051 106 F HN 0.013 nan 8.300 nan 0.000 0.568 107 G N 0.558 109.446 108.800 0.146 0.000 2.527 107 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 107 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 107 G C 0.343 175.285 174.900 0.071 0.000 1.177 107 G CA 0.207 45.358 45.100 0.086 0.000 0.695 107 G HN 0.773 nan 8.290 nan 0.000 0.517 108 S N -1.672 114.089 115.700 0.102 0.000 2.588 108 S HA 0.650 5.121 4.470 0.000 0.000 0.269 108 S C 0.806 175.438 174.600 0.053 0.000 1.157 108 S CA 0.375 58.601 58.200 0.045 0.000 0.824 108 S CB 1.558 64.766 63.200 0.014 0.000 1.126 108 S HN 1.066 nan 8.310 nan 0.000 0.464 109 V N 1.353 121.251 119.914 -0.028 0.000 2.332 109 V HA -0.155 3.965 4.120 0.000 0.000 0.248 109 V C 2.127 178.184 176.094 -0.061 0.000 1.055 109 V CA 2.396 64.659 62.300 -0.062 0.000 1.038 109 V CB -0.951 30.765 31.823 -0.178 0.000 0.651 109 V HN 0.904 nan 8.190 nan 0.000 0.450 110 D N 0.206 120.553 120.400 -0.088 0.000 2.144 110 D HA -0.142 4.498 4.640 0.000 0.000 0.199 110 D C 2.061 178.318 176.300 -0.072 0.000 0.984 110 D CA 1.178 55.110 54.000 -0.113 0.000 0.834 110 D CB -0.419 40.331 40.800 -0.084 0.000 0.955 110 D HN 0.391 nan 8.370 nan 0.000 0.465 111 N N 0.307 119.011 118.700 0.007 0.000 2.120 111 N HA -0.147 4.593 4.740 0.000 0.000 0.188 111 N C 1.640 177.180 175.510 0.049 0.000 1.024 111 N CA 0.436 53.523 53.050 0.062 0.000 0.852 111 N CB -0.622 37.949 38.487 0.140 0.000 1.003 111 N HN 0.232 nan 8.380 nan 0.000 0.424 112 F N 2.076 121.947 119.950 -0.131 0.000 2.075 112 F HA -0.100 4.427 4.527 0.000 0.000 0.297 112 F C 1.963 177.632 175.800 -0.219 0.000 1.113 112 F CA 1.455 59.188 58.000 -0.444 0.000 1.218 112 F CB -0.272 38.316 39.000 -0.685 0.000 0.984 112 F HN -0.121 nan 8.300 nan 0.000 0.472 113 K N 0.498 120.502 120.400 -0.660 0.000 2.032 113 K HA -0.191 4.129 4.320 0.000 0.000 0.209 113 K C 2.370 178.856 176.600 -0.191 0.000 1.048 113 K CA 1.466 57.353 56.287 -0.666 0.000 0.927 113 K CB -0.734 31.299 32.500 -0.780 0.000 0.712 113 K HN 0.408 nan 8.250 nan 0.000 0.441 114 A N 1.477 124.213 122.820 -0.140 0.000 1.883 114 A HA -0.272 4.048 4.320 0.000 0.000 0.217 114 A C 2.093 179.668 177.584 -0.015 0.000 1.186 114 A CA 1.972 53.990 52.037 -0.032 0.000 0.624 114 A CB -0.552 18.438 19.000 -0.017 0.000 0.822 114 A HN 0.457 nan 8.150 nan 0.000 0.444 115 E N -1.471 118.702 120.200 -0.045 0.000 2.077 115 E HA -0.202 4.149 4.350 0.000 0.000 0.193 115 E C 1.774 178.368 176.600 -0.010 0.000 0.989 115 E CA 1.331 57.736 56.400 0.008 0.000 0.800 115 E CB -0.288 29.468 29.700 0.094 0.000 0.746 115 E HN 0.597 nan 8.360 nan 0.000 0.452 116 F N 1.629 121.422 119.950 -0.262 0.000 2.134 116 F HA -0.138 4.389 4.527 0.000 0.000 0.299 116 F C 2.005 177.755 175.800 -0.083 0.000 1.097 116 F CA 1.823 59.715 58.000 -0.179 0.000 1.264 116 F CB 0.039 38.854 39.000 -0.309 0.000 1.001 116 F HN 0.038 nan 8.300 nan 0.000 0.479 117 E N 0.003 120.308 120.200 0.175 0.000 2.110 117 E HA -0.275 4.076 4.350 0.000 0.000 0.193 117 E C 2.119 178.685 176.600 -0.055 0.000 0.988 117 E CA 1.400 57.851 56.400 0.084 0.000 0.804 117 E CB -0.195 29.602 29.700 0.162 0.000 0.745 117 E HN 0.388 nan 8.360 nan 0.000 0.458 118 K N 0.737 121.111 120.400 -0.043 0.000 2.057 118 K HA -0.097 4.223 4.320 0.000 0.000 0.206 118 K C 2.136 178.678 176.600 -0.097 0.000 1.050 118 K CA 1.089 57.345 56.287 -0.051 0.000 0.935 118 K CB -0.080 32.411 32.500 -0.015 0.000 0.715 118 K HN 0.076 nan 8.250 nan 0.000 0.439 119 A N 1.026 123.759 122.820 -0.144 0.000 1.902 119 A HA -0.113 4.208 4.320 0.000 0.000 0.217 119 A C 2.323 179.748 177.584 -0.264 0.000 1.181 119 A CA 1.927 53.855 52.037 -0.182 0.000 0.623 119 A CB -0.849 18.024 19.000 -0.212 0.000 0.818 119 A HN 0.486 nan 8.150 nan 0.000 0.443 120 A N -0.394 122.189 122.820 -0.395 0.000 1.930 120 A HA 0.240 4.560 4.320 0.000 0.000 0.217 120 A C 2.444 179.866 177.584 -0.270 0.000 1.175 120 A CA 1.867 53.652 52.037 -0.421 0.000 0.627 120 A CB -0.836 17.849 19.000 -0.524 0.000 0.815 120 A HN 1.014 nan 8.150 nan 0.000 0.443 121 A N -0.845 121.857 122.820 -0.196 0.000 1.968 121 A HA 0.050 4.370 4.320 0.000 0.000 0.217 121 A C 2.209 179.740 177.584 -0.089 0.000 1.169 121 A CA 1.694 53.648 52.037 -0.137 0.000 0.638 121 A CB -0.465 18.478 19.000 -0.094 0.000 0.812 121 A HN 0.407 nan 8.150 nan 0.000 0.446 122 S N -0.675 114.979 115.700 -0.077 0.000 2.558 122 S HA 0.070 4.540 4.470 0.000 0.000 0.217 122 S C 1.007 175.606 174.600 -0.001 0.000 0.975 122 S CA -0.073 58.113 58.200 -0.022 0.000 0.912 122 S CB -0.180 63.007 63.200 -0.021 0.000 0.776 122 S HN 0.525 nan 8.310 nan 0.000 0.526 123 R N 1.972 122.437 120.500 -0.058 0.000 2.345 123 R HA 0.173 4.513 4.340 0.000 0.000 0.331 123 R C -0.918 175.361 176.300 -0.034 0.000 1.067 123 R CA -0.556 55.512 56.100 -0.053 0.000 0.962 123 R CB -1.175 29.049 30.300 -0.127 0.000 0.987 123 R HN 0.083 nan 8.270 nan 0.000 0.451 124 F N 5.352 125.233 119.950 -0.114 0.000 2.420 124 F HA 0.495 5.022 4.527 0.000 0.000 0.352 124 F C 1.167 176.875 175.800 -0.152 0.000 1.108 124 F CA 1.375 59.306 58.000 -0.115 0.000 1.162 124 F CB 0.784 39.733 39.000 -0.086 0.000 1.118 124 F HN 0.907 nan 8.300 nan 0.000 0.510 125 G N 3.276 111.673 108.800 -0.672 0.000 2.542 125 G HA2 -0.186 3.774 3.960 0.000 0.000 0.235 125 G HA3 -0.186 3.774 3.960 0.000 0.000 0.235 125 G C -0.751 173.839 174.900 -0.518 0.000 1.286 125 G CA -0.446 44.336 45.100 -0.530 0.000 0.904 125 G HN 0.830 nan 8.290 nan 0.000 0.577 126 S N 0.473 115.780 115.700 -0.655 0.000 2.586 126 S HA 0.777 5.247 4.470 0.000 0.000 0.274 126 S C 0.762 174.926 174.600 -0.728 0.000 1.281 126 S CA 0.912 58.478 58.200 -1.057 0.000 1.035 126 S CB 1.150 63.159 63.200 -1.985 0.000 0.962 126 S HN 2.257 nan 8.310 nan 0.000 0.512 127 G N 0.633 109.058 108.800 -0.624 0.000 2.323 127 G HA2 0.418 4.379 3.960 0.000 0.000 0.291 127 G HA3 0.418 4.379 3.960 0.000 0.000 0.291 127 G C -2.620 172.181 174.900 -0.166 0.000 1.278 127 G CA -0.917 44.124 45.100 -0.098 0.000 0.860 127 G HN 0.550 nan 8.290 nan 0.000 0.504 128 W N -0.031 121.155 121.300 -0.190 0.000 3.022 128 W HA 0.758 5.418 4.660 0.000 0.000 0.335 128 W C 0.122 176.252 176.519 -0.647 0.000 1.133 128 W CA -0.161 56.865 57.345 -0.531 0.000 1.219 128 W CB 2.486 31.494 29.460 -0.752 0.000 1.409 128 W HN 0.915 nan 8.180 nan 0.000 0.507 129 A N 2.042 124.487 122.820 -0.625 0.000 2.324 129 A HA 0.897 5.217 4.320 0.000 0.000 0.330 129 A C -1.869 175.372 177.584 -0.571 0.000 1.165 129 A CA -0.490 51.175 52.037 -0.620 0.000 0.813 129 A CB 0.558 19.016 19.000 -0.903 0.000 1.197 129 A HN 0.656 nan 8.150 nan 0.000 0.484 130 W N 1.036 122.365 121.300 0.049 0.000 2.936 130 W HA 0.552 5.212 4.660 0.000 0.000 0.338 130 W C -0.743 176.048 176.519 0.453 0.000 1.121 130 W CA -0.630 56.882 57.345 0.277 0.000 1.209 130 W CB 1.872 31.420 29.460 0.147 0.000 1.420 130 W HN 0.551 nan 8.180 nan 0.000 0.516 131 L N 4.913 126.607 121.223 0.785 0.000 2.265 131 L HA 0.751 5.091 4.340 0.000 0.000 0.289 131 L C -0.404 176.733 176.870 0.445 0.000 1.033 131 L CA -0.753 54.468 54.840 0.635 0.000 0.814 131 L CB 0.277 42.681 42.059 0.575 0.000 1.203 131 L HN 0.320 nan 8.230 nan 0.000 0.423 132 V N 3.123 123.262 119.914 0.375 0.000 2.919 132 V HA 0.657 4.777 4.120 0.000 0.000 0.316 132 V C -0.800 175.456 176.094 0.271 0.000 1.077 132 V CA -1.032 61.418 62.300 0.250 0.000 0.977 132 V CB 1.825 33.740 31.823 0.153 0.000 1.039 132 V HN 0.775 nan 8.190 nan 0.000 0.441 133 L N 2.373 123.768 121.223 0.287 0.000 2.280 133 L HA 0.583 4.923 4.340 0.000 0.000 0.287 133 L C -0.006 176.999 176.870 0.225 0.000 1.023 133 L CA -0.146 54.876 54.840 0.303 0.000 0.819 133 L CB 0.967 43.279 42.059 0.421 0.000 1.212 133 L HN 0.778 nan 8.230 nan 0.000 0.420 134 K N 5.025 125.524 120.400 0.164 0.000 2.290 134 K HA 0.553 4.873 4.320 0.000 0.000 0.250 134 K C 0.851 177.502 176.600 0.086 0.000 1.092 134 K CA 0.287 56.641 56.287 0.111 0.000 1.006 134 K CB 0.569 33.122 32.500 0.089 0.000 1.549 134 K HN 0.949 nan 8.250 nan 0.000 0.436 135 G N 2.926 111.770 108.800 0.075 0.000 3.181 135 G HA2 -0.426 3.534 3.960 0.000 0.000 0.322 135 G HA3 -0.426 3.534 3.960 0.000 0.000 0.322 135 G C 0.637 175.568 174.900 0.052 0.000 1.246 135 G CA 0.676 45.801 45.100 0.043 0.000 0.989 135 G HN 0.682 nan 8.290 nan 0.000 0.607 136 D N 0.986 121.418 120.400 0.054 0.000 2.392 136 D HA 0.193 4.833 4.640 0.000 0.000 0.206 136 D C 0.876 177.235 176.300 0.099 0.000 1.046 136 D CA 0.602 54.639 54.000 0.062 0.000 0.865 136 D CB 0.273 41.093 40.800 0.034 0.000 0.969 136 D HN 0.540 nan 8.370 nan 0.000 0.509 137 K N 0.812 121.266 120.400 0.090 0.000 2.274 137 K HA 0.438 4.758 4.320 0.000 0.000 0.262 137 K C -0.252 176.410 176.600 0.104 0.000 0.961 137 K CA -0.692 55.635 56.287 0.066 0.000 0.833 137 K CB 2.661 35.172 32.500 0.017 0.000 1.102 137 K HN -0.038 nan 8.250 nan 0.000 0.436 138 L N 2.261 123.539 121.223 0.092 0.000 2.439 138 L HA 0.436 4.776 4.340 0.000 0.000 0.269 138 L C 0.144 177.098 176.870 0.141 0.000 1.179 138 L CA -0.088 54.851 54.840 0.164 0.000 0.828 138 L CB 0.951 43.127 42.059 0.196 0.000 1.106 138 L HN 0.738 nan 8.230 nan 0.000 0.467 139 A N 2.508 125.531 122.820 0.338 0.000 2.606 139 A HA 0.717 5.037 4.320 0.000 0.000 0.293 139 A C -1.308 176.607 177.584 0.551 0.000 1.082 139 A CA -0.486 51.787 52.037 0.393 0.000 0.685 139 A CB 1.777 20.909 19.000 0.220 0.000 1.284 139 A HN 0.305 nan 8.150 nan 0.000 0.408 140 V N 1.856 122.108 119.914 0.563 0.000 2.370 140 V HA 0.598 4.718 4.120 0.000 0.000 0.279 140 V C 0.097 176.366 176.094 0.292 0.000 1.029 140 V CA -0.105 62.473 62.300 0.463 0.000 0.870 140 V CB 0.911 32.987 31.823 0.421 0.000 0.984 140 V HN 1.294 nan 8.190 nan 0.000 0.451 141 V N 2.476 122.560 119.914 0.283 0.000 3.141 141 V HA 1.036 5.156 4.120 0.000 0.000 0.312 141 V C -0.345 175.899 176.094 0.251 0.000 1.157 141 V CA -0.536 61.899 62.300 0.225 0.000 1.041 141 V CB 2.267 34.213 31.823 0.205 0.000 1.071 141 V HN 0.890 nan 8.190 nan 0.000 0.441 142 S N 0.561 116.388 115.700 0.212 0.000 2.627 142 S HA 0.946 5.416 4.470 0.000 0.000 0.283 142 S C -0.432 174.331 174.600 0.272 0.000 1.127 142 S CA 0.028 58.361 58.200 0.222 0.000 0.863 142 S CB 1.996 65.206 63.200 0.016 0.000 1.121 142 S HN 2.120 nan 8.310 nan 0.000 0.479 143 T N -1.139 113.619 114.554 0.339 0.000 2.906 143 T HA 0.847 5.197 4.350 0.000 0.000 0.295 143 T C -0.140 174.689 174.700 0.215 0.000 1.075 143 T CA -0.677 61.594 62.100 0.285 0.000 1.005 143 T CB 1.191 70.286 68.868 0.378 0.000 1.136 143 T HN 1.381 nan 8.240 nan 0.000 0.498 144 A N 2.222 125.129 122.820 0.146 0.000 2.316 144 A HA 0.713 5.033 4.320 0.000 0.000 0.284 144 A C 0.874 178.554 177.584 0.159 0.000 1.115 144 A CA -0.438 51.648 52.037 0.082 0.000 0.812 144 A CB -0.553 18.468 19.000 0.036 0.000 1.064 144 A HN 1.054 nan 8.150 nan 0.000 0.489 145 N N -0.003 118.743 118.700 0.077 0.000 1.241 145 N HA -0.188 4.553 4.740 0.000 0.000 0.135 145 N C 0.107 176.062 175.510 0.741 0.000 0.723 145 N CA 1.654 54.869 53.050 0.275 0.000 0.950 145 N CB -0.658 37.949 38.487 0.199 0.000 1.215 145 N HN 0.757 nan 8.380 nan 0.000 0.520 146 Q N 1.912 122.015 119.800 0.504 0.000 2.189 146 Q HA 0.250 4.590 4.340 0.000 0.000 0.221 146 Q C -0.862 175.190 176.000 0.086 0.000 0.848 146 Q CA 0.047 56.011 55.803 0.269 0.000 1.007 146 Q CB -0.146 28.581 28.738 -0.020 0.000 1.116 146 Q HN 0.399 nan 8.270 nan 0.000 0.481 147 D N 0.875 121.362 120.400 0.146 0.000 2.382 147 D HA 0.105 4.745 4.640 0.000 0.000 0.240 147 D C -0.137 176.165 176.300 0.004 0.000 1.146 147 D CA 0.384 54.419 54.000 0.059 0.000 0.897 147 D CB 1.042 41.889 40.800 0.079 0.000 1.197 147 D HN -0.110 nan 8.370 nan 0.000 0.432 148 S N 0.291 115.913 115.700 -0.131 0.000 2.536 148 S HA 0.458 4.928 4.470 0.000 0.000 0.298 148 S C -2.092 172.283 174.600 -0.374 0.000 1.083 148 S CA -1.772 56.209 58.200 -0.365 0.000 0.995 148 S CB 1.631 64.592 63.200 -0.399 0.000 1.058 148 S HN 0.001 nan 8.310 nan 0.000 0.488 149 P HA -0.008 nan 4.420 nan 0.000 0.221 149 P C 1.170 178.317 177.300 -0.256 0.000 1.145 149 P CA 0.882 63.750 63.100 -0.386 0.000 0.795 149 P CB -0.004 31.399 31.700 -0.494 0.000 0.775 150 L N -2.072 118.974 121.223 -0.294 0.000 2.353 150 L HA -0.100 4.240 4.340 0.000 0.000 0.220 150 L C 2.229 179.041 176.870 -0.097 0.000 1.133 150 L CA 1.201 55.947 54.840 -0.157 0.000 0.798 150 L CB -0.823 41.142 42.059 -0.157 0.000 0.922 150 L HN 0.027 nan 8.230 nan 0.000 0.445 151 M N -0.708 118.826 119.600 -0.110 0.000 2.562 151 M HA 0.141 4.621 4.480 0.000 0.000 0.257 151 M C 1.072 177.349 176.300 -0.039 0.000 1.099 151 M CA 0.627 55.892 55.300 -0.059 0.000 1.099 151 M CB -0.193 32.374 32.600 -0.056 0.000 1.427 151 M HN 0.327 nan 8.290 nan 0.000 0.489 152 G N 0.403 109.174 108.800 -0.049 0.000 2.707 152 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 152 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 152 G C 0.071 174.960 174.900 -0.019 0.000 1.315 152 G CA -0.541 44.543 45.100 -0.027 0.000 0.832 152 G HN 0.259 nan 8.290 nan 0.000 0.573 153 E N -0.038 120.158 120.200 -0.006 0.000 2.051 153 E HA -0.141 4.209 4.350 0.000 0.000 0.192 153 E C 3.044 179.647 176.600 0.005 0.000 0.991 153 E CA 1.937 58.338 56.400 0.002 0.000 0.799 153 E CB -0.584 29.121 29.700 0.008 0.000 0.748 153 E HN 1.041 nan 8.360 nan 0.000 0.449 154 A N 1.266 124.089 122.820 0.005 0.000 1.917 154 A HA -0.206 4.114 4.320 0.000 0.000 0.219 154 A C 2.306 179.894 177.584 0.007 0.000 1.182 154 A CA 1.619 53.660 52.037 0.007 0.000 0.633 154 A CB -0.651 18.354 19.000 0.007 0.000 0.819 154 A HN 0.192 nan 8.150 nan 0.000 0.448 155 I N -0.597 119.976 120.570 0.004 0.000 2.429 155 I HA -0.111 4.059 4.170 0.000 0.000 0.247 155 I C 2.587 178.709 176.117 0.009 0.000 1.099 155 I CA 1.486 62.789 61.300 0.005 0.000 1.422 155 I CB -0.113 37.887 38.000 0.000 0.000 1.112 155 I HN 0.484 nan 8.210 nan 0.000 0.430 156 S N -0.179 115.522 115.700 0.002 0.000 2.511 156 S HA 0.245 4.715 4.470 0.000 0.000 0.214 156 S C 1.664 176.278 174.600 0.025 0.000 0.997 156 S CA 0.436 58.642 58.200 0.011 0.000 0.908 156 S CB 0.736 63.926 63.200 -0.017 0.000 0.803 156 S HN 0.572 nan 8.310 nan 0.000 0.504 157 G N 0.666 109.477 108.800 0.019 0.000 2.184 157 G HA2 -0.013 3.947 3.960 0.000 0.000 0.264 157 G HA3 -0.013 3.947 3.960 0.000 0.000 0.264 157 G C 0.204 175.122 174.900 0.030 0.000 0.975 157 G CA 0.088 45.204 45.100 0.026 0.000 0.642 157 G HN 1.476 nan 8.290 nan 0.000 0.536 158 A N -1.220 121.609 122.820 0.016 0.000 2.569 158 A HA 1.081 5.401 4.320 0.000 0.000 0.290 158 A C 0.011 177.581 177.584 -0.023 0.000 1.136 158 A CA 0.611 52.655 52.037 0.011 0.000 0.710 158 A CB 1.544 20.556 19.000 0.020 0.000 1.303 158 A HN 2.052 nan 8.150 nan 0.000 0.413 159 S N -1.389 114.299 115.700 -0.020 0.000 2.643 159 S HA 0.926 5.396 4.470 0.000 0.000 0.270 159 S C -0.159 174.432 174.600 -0.015 0.000 1.166 159 S CA 0.078 58.260 58.200 -0.031 0.000 0.815 159 S CB 0.827 64.025 63.200 -0.003 0.000 1.139 159 S HN 2.877 nan 8.310 nan 0.000 0.472 160 G N -0.085 108.715 108.800 0.001 0.000 2.515 160 G HA2 0.284 4.244 3.960 0.000 0.000 0.686 160 G HA3 0.284 4.244 3.960 0.000 0.000 0.686 160 G C -1.180 173.752 174.900 0.053 0.000 1.274 160 G CA -0.627 44.506 45.100 0.055 0.000 0.874 160 G HN 1.659 nan 8.290 nan 0.000 0.631 161 F N 2.950 122.891 119.950 -0.016 0.000 2.421 161 F HA 0.620 5.147 4.527 0.000 0.000 0.358 161 F C -1.826 173.980 175.800 0.010 0.000 1.115 161 F CA -2.467 55.520 58.000 -0.022 0.000 1.160 161 F CB 1.347 40.357 39.000 0.017 0.000 1.123 161 F HN 0.275 nan 8.300 nan 0.000 0.508 162 P HA 0.031 nan 4.420 nan 0.000 0.271 162 P C 0.509 177.539 177.300 -0.451 0.000 1.226 162 P CA 0.075 62.923 63.100 -0.419 0.000 0.765 162 P CB 0.677 32.097 31.700 -0.468 0.000 0.835 163 I N 2.263 122.819 120.570 -0.023 0.000 2.494 163 I HA 0.161 4.331 4.170 0.000 0.000 0.250 163 I C 1.095 177.300 176.117 0.146 0.000 1.112 163 I CA 1.549 62.910 61.300 0.101 0.000 1.438 163 I CB -0.448 37.695 38.000 0.238 0.000 1.111 163 I HN 0.384 nan 8.210 nan 0.000 0.431 164 M N 0.062 119.810 119.600 0.246 0.000 2.682 164 M HA 0.561 5.042 4.480 0.000 0.000 0.272 164 M C -1.747 174.799 176.300 0.410 0.000 1.232 164 M CA -0.312 55.141 55.300 0.255 0.000 0.849 164 M CB 2.012 34.691 32.600 0.132 0.000 1.695 164 M HN 0.064 nan 8.290 nan 0.000 0.481 165 G N 2.017 111.025 108.800 0.347 0.000 2.703 165 G HA2 0.615 4.575 3.960 0.000 0.000 0.294 165 G HA3 0.615 4.575 3.960 0.000 0.000 0.294 165 G C -2.832 172.076 174.900 0.014 0.000 1.451 165 G CA -0.587 44.592 45.100 0.132 0.000 0.869 165 G HN 0.784 nan 8.290 nan 0.000 0.516 166 L N 1.121 122.134 121.223 -0.350 0.000 2.376 166 L HA 0.618 4.958 4.340 0.000 0.000 0.275 166 L C -0.983 175.264 176.870 -1.037 0.000 0.987 166 L CA -0.859 53.533 54.840 -0.747 0.000 0.828 166 L CB 1.979 43.435 42.059 -1.004 0.000 1.249 166 L HN 0.494 nan 8.230 nan 0.000 0.409 167 D N 3.346 122.764 120.400 -1.636 0.000 2.343 167 D HA 0.185 4.825 4.640 0.000 0.000 0.255 167 D C 0.629 176.400 176.300 -0.882 0.000 1.187 167 D CA 0.129 52.892 54.000 -2.061 0.000 0.875 167 D CB 1.335 40.819 40.800 -2.194 0.000 1.136 167 D HN 0.426 nan 8.370 nan 0.000 0.469 168 V N 1.596 121.089 119.914 -0.701 0.000 3.214 168 V HA 0.361 4.481 4.120 0.000 0.000 0.330 168 V C 0.303 176.262 176.094 -0.224 0.000 1.403 168 V CA -0.989 61.146 62.300 -0.275 0.000 1.143 168 V CB -1.129 30.522 31.823 -0.287 0.000 1.098 168 V HN 0.272 nan 8.190 nan 0.000 0.463 169 W N 1.752 122.647 121.300 -0.674 0.000 2.209 169 W HA 0.234 4.894 4.660 0.000 0.000 0.344 169 W C 1.619 177.618 176.519 -0.866 0.000 1.285 169 W CA 0.450 57.331 57.345 -0.774 0.000 1.267 169 W CB 0.272 29.018 29.460 -1.191 0.000 1.167 169 W HN 0.273 nan 8.180 nan 0.000 0.574 170 E N 0.497 120.298 120.200 -0.666 0.000 2.153 170 E HA -0.279 4.072 4.350 0.000 0.000 0.194 170 E C 2.003 178.139 176.600 -0.773 0.000 0.988 170 E CA 1.621 57.450 56.400 -0.951 0.000 0.811 170 E CB -0.297 28.998 29.700 -0.675 0.000 0.746 170 E HN 0.665 nan 8.360 nan 0.000 0.466 171 H N -0.609 118.197 119.070 -0.439 0.000 2.489 171 H HA 0.067 4.623 4.556 0.000 0.000 0.295 171 H C 1.814 176.842 175.328 -0.501 0.000 1.082 171 H CA 0.786 56.586 56.048 -0.413 0.000 1.295 171 H CB -0.040 29.400 29.762 -0.536 0.000 1.380 171 H HN 0.122 nan 8.280 nan 0.000 0.548 172 A N 0.924 123.456 122.820 -0.480 0.000 2.119 172 A HA -0.064 4.256 4.320 0.000 0.000 0.216 172 A C 1.381 178.708 177.584 -0.429 0.000 1.152 172 A CA 0.951 52.734 52.037 -0.423 0.000 0.708 172 A CB -0.528 18.231 19.000 -0.403 0.000 0.805 172 A HN 0.784 nan 8.150 nan 0.000 0.460 173 Y N -7.397 112.591 120.300 -0.520 0.000 2.795 173 Y HA 0.365 4.915 4.550 0.000 0.000 0.274 173 Y C 1.254 177.103 175.900 -0.086 0.000 1.035 173 Y CA -0.744 57.045 58.100 -0.519 0.000 1.252 173 Y CB -0.407 37.176 38.460 -1.461 0.000 1.399 173 Y HN 0.001 nan 8.280 nan 0.000 0.579 174 Y N 1.530 121.583 120.300 -0.412 0.000 2.242 174 Y HA -0.070 4.480 4.550 0.000 0.000 0.291 174 Y C 2.038 177.905 175.900 -0.054 0.000 1.137 174 Y CA 1.936 59.903 58.100 -0.220 0.000 1.181 174 Y CB -0.089 38.184 38.460 -0.310 0.000 0.989 174 Y HN 0.231 nan 8.280 nan 0.000 0.527 175 L N -0.061 121.182 121.223 0.033 0.000 2.042 175 L HA -0.269 4.072 4.340 0.000 0.000 0.210 175 L C 2.501 179.323 176.870 -0.081 0.000 1.076 175 L CA 2.021 56.861 54.840 0.000 0.000 0.749 175 L CB -0.413 41.661 42.059 0.026 0.000 0.893 175 L HN 0.149 nan 8.230 nan 0.000 0.432 176 K N -0.553 119.790 120.400 -0.095 0.000 2.202 176 K HA -0.023 4.298 4.320 0.000 0.000 0.201 176 K C 1.685 178.020 176.600 -0.442 0.000 1.051 176 K CA 0.815 56.925 56.287 -0.295 0.000 0.977 176 K CB 0.207 32.450 32.500 -0.428 0.000 0.792 176 K HN 0.121 nan 8.250 nan 0.000 0.469 177 F N 1.247 121.146 119.950 -0.084 0.000 2.720 177 F HA 0.168 4.695 4.527 0.000 0.000 0.301 177 F C 0.764 176.438 175.800 -0.210 0.000 1.103 177 F CA -0.528 57.428 58.000 -0.074 0.000 1.291 177 F CB 0.344 39.352 39.000 0.013 0.000 1.086 177 F HN -0.027 nan 8.300 nan 0.000 0.592 178 Q N 0.951 120.523 119.800 -0.381 0.000 2.174 178 Q HA -0.374 3.966 4.340 0.000 0.000 0.427 178 Q C 1.499 177.211 176.000 -0.481 0.000 0.692 178 Q CA 2.112 57.218 55.803 -1.162 0.000 0.909 178 Q CB -1.314 26.983 28.738 -0.734 0.000 3.026 178 Q HN 0.449 nan 8.270 nan 0.000 0.891 179 N N 0.858 119.470 118.700 -0.147 0.000 2.512 179 N HA -0.109 4.631 4.740 0.000 0.000 0.183 179 N C 0.021 175.584 175.510 0.088 0.000 1.073 179 N CA 0.914 54.042 53.050 0.129 0.000 0.911 179 N CB -0.079 38.471 38.487 0.104 0.000 0.964 179 N HN 0.336 nan 8.380 nan 0.000 0.447 180 R N 1.426 121.962 120.500 0.059 0.000 4.860 180 R HA 0.159 4.499 4.340 0.000 0.000 0.191 180 R C 1.403 177.649 176.300 -0.090 0.000 1.936 180 R CA -0.226 55.896 56.100 0.036 0.000 1.609 180 R CB -0.022 30.345 30.300 0.110 0.000 1.392 180 R HN 0.253 nan 8.270 nan 0.000 0.844 181 R N 1.415 121.767 120.500 -0.247 0.000 2.117 181 R HA -0.121 4.219 4.340 0.000 0.000 0.243 181 R C -0.869 175.210 176.300 -0.370 0.000 1.143 181 R CA 1.444 57.181 56.100 -0.605 0.000 0.968 181 R CB -0.487 29.450 30.300 -0.604 0.000 0.863 181 R HN 0.229 nan 8.270 nan 0.000 0.444 182 P HA -0.079 nan 4.420 nan 0.000 0.220 182 P C 0.267 177.506 177.300 -0.101 0.000 1.148 182 P CA 1.140 64.162 63.100 -0.130 0.000 0.803 182 P CB -0.008 31.657 31.700 -0.058 0.000 0.782 183 D N -1.738 118.624 120.400 -0.063 0.000 2.117 183 D HA -0.183 4.457 4.640 0.000 0.000 0.198 183 D C 1.831 178.050 176.300 -0.136 0.000 0.982 183 D CA 1.106 55.130 54.000 0.039 0.000 0.828 183 D CB -0.976 39.971 40.800 0.246 0.000 0.967 183 D HN 0.179 nan 8.370 nan 0.000 0.464 184 Y N 1.630 121.450 120.300 -0.801 0.000 2.128 184 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 184 Y C 2.147 177.743 175.900 -0.506 0.000 1.154 184 Y CA 1.223 58.542 58.100 -1.302 0.000 1.149 184 Y CB -0.616 36.921 38.460 -1.538 0.000 0.976 184 Y HN -0.100 nan 8.280 nan 0.000 0.505 185 I N 0.296 120.531 120.570 -0.558 0.000 2.208 185 I HA -0.354 3.816 4.170 0.000 0.000 0.245 185 I C 2.330 178.250 176.117 -0.329 0.000 1.097 185 I CA 1.443 62.452 61.300 -0.484 0.000 1.363 185 I CB -0.403 37.410 38.000 -0.313 0.000 1.051 185 I HN 0.153 nan 8.210 nan 0.000 0.413 186 K N 0.365 120.693 120.400 -0.121 0.000 2.025 186 K HA -0.180 4.140 4.320 0.000 0.000 0.207 186 K C 2.033 178.671 176.600 0.063 0.000 1.049 186 K CA 1.205 57.541 56.287 0.080 0.000 0.933 186 K CB -0.471 32.117 32.500 0.146 0.000 0.714 186 K HN 0.137 nan 8.250 nan 0.000 0.438 187 E N 0.715 120.961 120.200 0.078 0.000 2.171 187 E HA -0.174 4.176 4.350 0.000 0.000 0.197 187 E C 1.637 178.260 176.600 0.038 0.000 0.997 187 E CA 0.698 57.215 56.400 0.195 0.000 0.810 187 E CB -0.383 29.590 29.700 0.455 0.000 0.738 187 E HN 0.239 nan 8.360 nan 0.000 0.467 188 F N -0.965 118.830 119.950 -0.259 0.000 2.202 188 F HA -0.153 4.374 4.527 0.000 0.000 0.301 188 F C 1.425 176.920 175.800 -0.508 0.000 1.082 188 F CA 1.325 59.053 58.000 -0.453 0.000 1.313 188 F CB -0.511 38.126 39.000 -0.605 0.000 1.024 188 F HN 0.107 nan 8.300 nan 0.000 0.495 189 W N 0.684 121.764 121.300 -0.366 0.000 2.421 189 W HA -0.172 4.489 4.660 0.000 0.000 0.270 189 W C 2.007 178.264 176.519 -0.436 0.000 1.233 189 W CA 0.607 57.702 57.345 -0.417 0.000 1.226 189 W CB -0.469 28.898 29.460 -0.154 0.000 1.121 189 W HN -0.039 nan 8.180 nan 0.000 0.579 190 N N 0.117 118.633 118.700 -0.306 0.000 2.457 190 N HA -0.080 4.661 4.740 0.000 0.000 0.180 190 N C 1.425 176.577 175.510 -0.597 0.000 1.050 190 N CA 1.672 54.416 53.050 -0.510 0.000 0.906 190 N CB -0.036 37.828 38.487 -1.039 0.000 0.968 190 N HN 0.244 nan 8.380 nan 0.000 0.445 191 V N -2.840 116.660 119.914 -0.690 0.000 3.432 191 V HA 0.285 4.405 4.120 0.000 0.000 0.298 191 V C 0.683 176.358 176.094 -0.698 0.000 1.464 191 V CA -0.446 61.461 62.300 -0.654 0.000 1.046 191 V CB 0.038 31.402 31.823 -0.763 0.000 0.887 191 V HN -0.135 nan 8.190 nan 0.000 0.441 192 V N 3.315 122.647 119.914 -0.970 0.000 2.529 192 V HA 0.315 4.435 4.120 0.000 0.000 0.292 192 V C 0.484 176.078 176.094 -0.833 0.000 1.028 192 V CA 0.218 61.868 62.300 -1.082 0.000 1.074 192 V CB 0.728 31.593 31.823 -1.597 0.000 0.958 192 V HN 0.651 nan 8.190 nan 0.000 0.481 193 N N 6.671 125.052 118.700 -0.532 0.000 2.466 193 N HA 0.109 4.850 4.740 0.000 0.000 0.263 193 N C 0.490 175.858 175.510 -0.236 0.000 1.178 193 N CA 0.121 52.997 53.050 -0.291 0.000 0.983 193 N CB -0.050 38.367 38.487 -0.117 0.000 1.331 193 N HN 0.840 nan 8.380 nan 0.000 0.500 194 W N 1.548 122.819 121.300 -0.048 0.000 2.465 194 W HA -0.064 4.596 4.660 0.000 0.000 0.268 194 W C 1.470 177.991 176.519 0.004 0.000 1.242 194 W CA -0.247 57.080 57.345 -0.029 0.000 1.248 194 W CB 0.350 29.778 29.460 -0.053 0.000 1.118 194 W HN 0.410 nan 8.180 nan 0.000 0.587 195 D N 0.342 120.859 120.400 0.195 0.000 2.092 195 D HA -0.227 4.413 4.640 0.000 0.000 0.193 195 D C 1.820 178.202 176.300 0.136 0.000 0.994 195 D CA 1.743 55.828 54.000 0.142 0.000 0.828 195 D CB -0.560 40.297 40.800 0.095 0.000 0.963 195 D HN 0.151 nan 8.370 nan 0.000 0.450 196 E N 0.650 120.913 120.200 0.105 0.000 2.106 196 E HA -0.035 4.315 4.350 0.000 0.000 0.192 196 E C 1.870 178.558 176.600 0.146 0.000 0.984 196 E CA 1.199 57.666 56.400 0.112 0.000 0.806 196 E CB -0.272 29.480 29.700 0.087 0.000 0.750 196 E HN 0.157 nan 8.360 nan 0.000 0.458 197 A N 0.878 123.784 122.820 0.144 0.000 1.908 197 A HA -0.140 4.180 4.320 0.000 0.000 0.218 197 A C 2.445 180.198 177.584 0.282 0.000 1.181 197 A CA 2.249 54.408 52.037 0.204 0.000 0.627 197 A CB -1.083 18.055 19.000 0.229 0.000 0.818 197 A HN 0.398 nan 8.150 nan 0.000 0.445 198 A N -0.414 122.571 122.820 0.276 0.000 1.930 198 A HA 0.241 4.562 4.320 0.000 0.000 0.217 198 A C 2.490 180.236 177.584 0.271 0.000 1.175 198 A CA 1.845 54.056 52.037 0.290 0.000 0.627 198 A CB -0.956 18.177 19.000 0.221 0.000 0.815 198 A HN 1.064 nan 8.150 nan 0.000 0.443 199 A N 0.125 123.069 122.820 0.207 0.000 1.908 199 A HA -0.193 4.127 4.320 0.000 0.000 0.218 199 A C 2.259 179.964 177.584 0.202 0.000 1.181 199 A CA 1.652 53.791 52.037 0.170 0.000 0.627 199 A CB -0.436 18.647 19.000 0.138 0.000 0.818 199 A HN 0.569 nan 8.150 nan 0.000 0.445 200 R N -2.224 118.434 120.500 0.265 0.000 2.090 200 R HA -0.004 4.337 4.340 0.000 0.000 0.228 200 R C 1.986 178.554 176.300 0.447 0.000 1.110 200 R CA 1.230 57.552 56.100 0.369 0.000 0.973 200 R CB -0.458 30.055 30.300 0.354 0.000 0.869 200 R HN 0.541 nan 8.270 nan 0.000 0.440 201 F N 1.829 121.925 119.950 0.243 0.000 2.126 201 F HA -0.155 4.372 4.527 0.000 0.000 0.299 201 F C 2.188 178.064 175.800 0.125 0.000 1.096 201 F CA 1.269 59.389 58.000 0.201 0.000 1.255 201 F CB -0.402 38.692 39.000 0.157 0.000 0.997 201 F HN -0.023 nan 8.300 nan 0.000 0.479 202 A N 0.029 122.875 122.820 0.044 0.000 1.897 202 A HA 0.077 4.397 4.320 0.000 0.000 0.215 202 A C 2.397 179.920 177.584 -0.101 0.000 1.181 202 A CA 1.534 53.515 52.037 -0.094 0.000 0.620 202 A CB -1.433 17.578 19.000 0.018 0.000 0.821 202 A HN 0.453 nan 8.150 nan 0.000 0.443 203 A N -1.161 121.645 122.820 -0.024 0.000 1.929 203 A HA 0.043 4.363 4.320 0.000 0.000 0.216 203 A C 1.440 178.914 177.584 -0.185 0.000 1.176 203 A CA 1.579 53.578 52.037 -0.063 0.000 0.628 203 A CB -0.335 18.668 19.000 0.006 0.000 0.816 203 A HN 0.513 nan 8.150 nan 0.000 0.444 204 K N -2.696 117.558 120.400 -0.244 0.000 3.445 204 K HA -0.234 4.086 4.320 0.000 0.000 0.316 204 K C -0.126 175.934 176.600 -0.900 0.000 1.278 204 K CA 1.743 57.733 56.287 -0.495 0.000 0.976 204 K CB -1.008 31.307 32.500 -0.309 0.000 1.238 204 K HN 0.449 nan 8.250 nan 0.000 0.430 205 K N 0.000 119.967 120.400 -0.722 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.970 56.287 -0.528 0.000 0.838 205 K CB 0.000 32.358 32.500 -0.236 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543