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 1ixb_1_B 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 HAYFLKFQNR 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 0.000 174.675 174.600 0.125 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 Y N 2.485 122.804 120.300 0.031 0.000 2.550 2 Y HA 0.457 5.006 4.550 -0.001 0.000 0.343 2 Y C 1.523 177.397 175.900 -0.043 0.000 1.245 2 Y CA -0.475 57.637 58.100 0.019 0.000 1.462 2 Y CB 0.202 38.594 38.460 -0.113 0.000 1.340 2 Y HN 0.760 nan 8.280 nan 0.000 0.604 3 T N -0.200 114.442 114.554 0.146 0.000 2.906 3 T HA 0.520 4.869 4.350 -0.001 0.000 0.295 3 T C -0.993 173.703 174.700 -0.005 0.000 1.075 3 T CA -1.113 61.012 62.100 0.043 0.000 1.005 3 T CB 1.640 70.545 68.868 0.061 0.000 1.136 3 T HN 0.408 nan 8.240 nan 0.000 0.498 4 L N 3.846 125.017 121.223 -0.086 0.000 2.433 4 L HA 0.404 4.743 4.340 -0.001 0.000 0.275 4 L C -2.030 174.842 176.870 0.003 0.000 1.128 4 L CA -1.336 53.401 54.840 -0.171 0.000 0.875 4 L CB -0.045 41.848 42.059 -0.275 0.000 1.171 4 L HN 0.526 nan 8.230 nan 0.000 0.463 5 P HA 0.165 nan 4.420 nan 0.000 0.275 5 P C -0.866 176.555 177.300 0.201 0.000 1.227 5 P CA -0.447 62.767 63.100 0.190 0.000 0.781 5 P CB 0.812 32.683 31.700 0.285 0.000 0.906 6 S N 3.131 118.881 115.700 0.084 0.000 2.560 6 S HA 0.176 4.646 4.470 -0.001 0.000 0.284 6 S C 0.710 175.213 174.600 -0.161 0.000 1.327 6 S CA -0.697 57.494 58.200 -0.014 0.000 1.055 6 S CB -0.057 63.111 63.200 -0.053 0.000 0.868 6 S HN 0.322 nan 8.310 nan 0.000 0.506 7 L N 2.268 123.228 121.223 -0.440 0.000 2.472 7 L HA 0.254 4.594 4.340 -0.001 0.000 0.260 7 L C -1.269 175.252 176.870 -0.582 0.000 1.209 7 L CA -1.851 52.586 54.840 -0.671 0.000 0.817 7 L CB 0.011 41.457 42.059 -1.022 0.000 1.106 7 L HN 0.516 nan 8.230 nan 0.000 0.479 8 P HA 0.007 nan 4.420 nan 0.000 0.242 8 P C -1.327 175.763 177.300 -0.350 0.000 1.197 8 P CA 0.783 63.604 63.100 -0.465 0.000 0.765 8 P CB 0.077 31.610 31.700 -0.278 0.000 0.936 9 Y N -4.064 116.156 120.300 -0.133 0.000 2.713 9 Y HA 0.710 5.259 4.550 -0.001 0.000 0.335 9 Y C -0.461 175.307 175.900 -0.221 0.000 1.222 9 Y CA -2.933 55.090 58.100 -0.128 0.000 1.061 9 Y CB 0.004 38.419 38.460 -0.075 0.000 1.314 9 Y HN -0.189 nan 8.280 nan 0.000 0.453 10 A N 0.346 123.202 122.820 0.061 0.000 2.386 10 A HA 0.296 4.615 4.320 -0.001 0.000 0.246 10 A C -0.050 177.550 177.584 0.026 0.000 1.089 10 A CA -0.163 51.835 52.037 -0.064 0.000 0.790 10 A CB -0.254 18.744 19.000 -0.003 0.000 1.042 10 A HN 0.819 nan 8.150 nan 0.000 0.497 11 Y N 0.226 120.577 120.300 0.084 0.000 2.333 11 Y HA -0.131 4.419 4.550 0.000 0.000 0.290 11 Y C 1.841 177.795 175.900 0.090 0.000 1.144 11 Y CA 1.814 59.966 58.100 0.088 0.000 1.228 11 Y CB -0.189 38.306 38.460 0.058 0.000 0.985 11 Y HN 0.769 nan 8.280 nan 0.000 0.542 12 D N -1.103 119.411 120.400 0.191 0.000 2.325 12 D HA 0.117 4.756 4.640 -0.001 0.000 0.225 12 D C 1.616 177.947 176.300 0.052 0.000 1.096 12 D CA 0.621 54.691 54.000 0.116 0.000 0.844 12 D CB -0.391 40.461 40.800 0.087 0.000 0.925 12 D HN 0.169 nan 8.370 nan 0.000 0.513 13 A N 0.220 123.051 122.820 0.019 0.000 2.168 13 A HA 0.123 4.442 4.320 -0.001 0.000 0.215 13 A C 1.938 179.437 177.584 -0.141 0.000 1.152 13 A CA 0.346 52.341 52.037 -0.070 0.000 0.716 13 A CB -0.423 18.510 19.000 -0.111 0.000 0.794 13 A HN 0.347 nan 8.150 nan 0.000 0.465 14 L N -0.287 120.871 121.223 -0.108 0.000 2.640 14 L HA 0.147 4.486 4.340 -0.001 0.000 0.230 14 L C 0.056 176.948 176.870 0.036 0.000 1.123 14 L CA -0.325 54.474 54.840 -0.068 0.000 0.900 14 L CB -0.076 41.934 42.059 -0.082 0.000 1.146 14 L HN 0.203 nan 8.230 nan 0.000 0.484 15 E N 2.321 122.526 120.200 0.009 0.000 2.398 15 E HA 0.057 4.407 4.350 -0.001 0.000 0.263 15 E C -1.662 174.814 176.600 -0.206 0.000 1.046 15 E CA -1.282 55.091 56.400 -0.046 0.000 0.908 15 E CB 0.756 30.446 29.700 -0.017 0.000 0.963 15 E HN -0.011 nan 8.360 nan 0.000 0.431 16 P HA 0.082 nan 4.420 nan 0.000 0.254 16 P C 0.307 177.445 177.300 -0.270 0.000 1.494 16 P CA 0.353 63.270 63.100 -0.305 0.000 0.961 16 P CB 0.288 31.826 31.700 -0.271 0.000 1.493 17 H N -0.599 118.553 119.070 0.137 0.000 2.337 17 H HA 0.187 4.743 4.556 -0.001 0.000 0.311 17 H C 0.359 176.022 175.328 0.558 0.000 1.054 17 H CA 0.582 56.772 56.048 0.237 0.000 1.385 17 H CB -0.315 29.466 29.762 0.030 0.000 1.437 17 H HN 0.084 nan 8.280 nan 0.000 0.553 18 F N 3.335 123.481 119.950 0.327 0.000 2.436 18 F HA 0.174 4.701 4.527 -0.001 0.000 0.340 18 F C 0.476 176.414 175.800 0.230 0.000 1.113 18 F CA -2.136 56.078 58.000 0.357 0.000 1.022 18 F CB 0.951 40.167 39.000 0.360 0.000 1.128 18 F HN 0.111 nan 8.300 nan 0.000 0.466 19 D N 2.980 123.594 120.400 0.357 0.000 2.345 19 D HA 0.069 4.708 4.640 -0.001 0.000 0.247 19 D C 0.742 177.163 176.300 0.201 0.000 1.108 19 D CA -0.350 53.768 54.000 0.197 0.000 0.894 19 D CB 1.541 42.397 40.800 0.093 0.000 1.203 19 D HN 0.715 nan 8.370 nan 0.000 0.430 20 K N 1.668 122.159 120.400 0.152 0.000 2.097 20 K HA -0.300 4.020 4.320 -0.001 0.000 0.206 20 K C 1.760 178.420 176.600 0.099 0.000 1.049 20 K CA 1.094 57.475 56.287 0.158 0.000 0.933 20 K CB -0.179 32.404 32.500 0.138 0.000 0.717 20 K HN 0.338 nan 8.250 nan 0.000 0.442 21 Q N 1.456 121.296 119.800 0.066 0.000 2.079 21 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 21 Q C 1.848 177.872 176.000 0.039 0.000 0.974 21 Q CA 2.402 58.219 55.803 0.023 0.000 0.840 21 Q CB -0.496 28.256 28.738 0.023 0.000 0.898 21 Q HN 0.399 nan 8.270 nan 0.000 0.430 22 T N 0.909 115.521 114.554 0.096 0.000 2.720 22 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 22 T C 1.656 176.494 174.700 0.231 0.000 1.037 22 T CA 1.589 63.776 62.100 0.144 0.000 1.144 22 T CB -0.166 68.793 68.868 0.153 0.000 0.864 22 T HN 0.252 nan 8.240 nan 0.000 0.444 23 M N 1.070 120.824 119.600 0.257 0.000 2.082 23 M HA -0.132 4.347 4.480 -0.001 0.000 0.258 23 M C 2.324 178.653 176.300 0.048 0.000 1.069 23 M CA 1.622 57.106 55.300 0.306 0.000 1.102 23 M CB -1.144 31.681 32.600 0.375 0.000 1.336 23 M HN 0.396 nan 8.290 nan 0.000 0.404 24 E N 0.463 120.470 120.200 -0.321 0.000 2.047 24 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 24 E C 2.044 178.501 176.600 -0.237 0.000 0.987 24 E CA 1.065 56.967 56.400 -0.829 0.000 0.799 24 E CB -0.015 29.155 29.700 -0.884 0.000 0.752 24 E HN 0.482 nan 8.360 nan 0.000 0.449 25 I N 0.242 120.788 120.570 -0.040 0.000 2.179 25 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 25 I C 2.615 178.899 176.117 0.277 0.000 1.088 25 I CA 1.652 63.003 61.300 0.085 0.000 1.357 25 I CB -0.538 37.526 38.000 0.106 0.000 1.051 25 I HN 0.312 nan 8.210 nan 0.000 0.409 26 H N -0.290 118.910 119.070 0.217 0.000 2.352 26 H HA -0.266 4.290 4.556 -0.001 0.000 0.299 26 H C 2.464 178.091 175.328 0.499 0.000 1.097 26 H CA 1.921 58.172 56.048 0.338 0.000 1.311 26 H CB 0.045 30.092 29.762 0.476 0.000 1.377 26 H HN 0.407 nan 8.280 nan 0.000 0.504 27 H N -0.381 118.873 119.070 0.306 0.000 2.284 27 H HA -0.104 4.451 4.556 -0.001 0.000 0.304 27 H C 2.284 177.703 175.328 0.152 0.000 1.069 27 H CA 1.941 58.089 56.048 0.165 0.000 1.327 27 H CB 0.020 29.696 29.762 -0.144 0.000 1.387 27 H HN 0.518 nan 8.280 nan 0.000 0.498 28 T N -1.417 113.130 114.554 -0.011 0.000 3.023 28 T HA 0.020 4.369 4.350 -0.001 0.000 0.266 28 T C 1.624 176.261 174.700 -0.104 0.000 1.093 28 T CA 0.444 62.462 62.100 -0.136 0.000 1.129 28 T CB 0.259 69.084 68.868 -0.072 0.000 0.899 28 T HN 0.167 nan 8.240 nan 0.000 0.491 29 K N 0.329 120.702 120.400 -0.046 0.000 2.274 29 K HA 0.227 4.546 4.320 -0.001 0.000 0.219 29 K C 2.374 178.834 176.600 -0.232 0.000 1.058 29 K CA 0.568 56.758 56.287 -0.162 0.000 0.920 29 K CB -0.644 31.728 32.500 -0.214 0.000 1.124 29 K HN 0.403 nan 8.250 nan 0.000 0.464 30 H N 0.489 119.469 119.070 -0.150 0.000 2.293 30 H HA -0.106 4.449 4.556 -0.002 0.000 0.300 30 H C 2.234 177.389 175.328 -0.289 0.000 1.082 30 H CA 1.733 57.588 56.048 -0.322 0.000 1.308 30 H CB -0.170 29.321 29.762 -0.452 0.000 1.375 30 H HN 0.431 nan 8.280 nan 0.000 0.495 31 H N 0.575 119.633 119.070 -0.019 0.000 2.353 31 H HA -0.164 4.391 4.556 -0.001 0.000 0.300 31 H C 2.569 177.901 175.328 0.007 0.000 1.090 31 H CA 1.168 57.244 56.048 0.046 0.000 1.327 31 H CB 0.394 30.364 29.762 0.346 0.000 1.383 31 H HN 0.177 nan 8.280 nan 0.000 0.508 32 Q N 0.307 120.095 119.800 -0.020 0.000 2.112 32 Q HA -0.136 4.204 4.340 -0.001 0.000 0.206 32 Q C 2.223 178.160 176.000 -0.105 0.000 0.987 32 Q CA 2.516 58.242 55.803 -0.128 0.000 0.858 32 Q CB -0.425 28.217 28.738 -0.160 0.000 0.905 32 Q HN 0.388 nan 8.270 nan 0.000 0.420 33 T N -0.178 114.267 114.554 -0.182 0.000 2.788 33 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 33 T C 1.134 175.755 174.700 -0.132 0.000 1.044 33 T CA 1.457 63.428 62.100 -0.216 0.000 1.139 33 T CB -0.418 68.237 68.868 -0.354 0.000 0.867 33 T HN 0.336 nan 8.240 nan 0.000 0.454 34 Y N 1.066 121.387 120.300 0.035 0.000 2.181 34 Y HA -0.069 4.480 4.550 -0.001 0.000 0.288 34 Y C 2.577 178.528 175.900 0.085 0.000 1.146 34 Y CA -0.247 57.906 58.100 0.088 0.000 1.164 34 Y CB -1.238 37.308 38.460 0.144 0.000 0.982 34 Y HN 0.002 nan 8.280 nan 0.000 0.515 35 V N 0.705 120.717 119.914 0.163 0.000 2.252 35 V HA -0.350 3.769 4.120 -0.001 0.000 0.249 35 V C 2.033 178.155 176.094 0.045 0.000 1.056 35 V CA 2.239 64.534 62.300 -0.009 0.000 1.022 35 V CB -0.645 31.076 31.823 -0.171 0.000 0.641 35 V HN 0.436 nan 8.190 nan 0.000 0.445 36 N N 0.626 119.330 118.700 0.008 0.000 2.084 36 N HA -0.126 4.614 4.740 -0.001 0.000 0.190 36 N C 1.647 177.167 175.510 0.017 0.000 1.030 36 N CA 1.462 54.508 53.050 -0.007 0.000 0.849 36 N CB -0.637 37.829 38.487 -0.036 0.000 1.012 36 N HN 0.467 nan 8.380 nan 0.000 0.423 37 N N 0.831 119.559 118.700 0.047 0.000 2.270 37 N HA 0.016 4.755 4.740 -0.001 0.000 0.181 37 N C 1.582 177.143 175.510 0.084 0.000 1.016 37 N CA 0.893 53.980 53.050 0.062 0.000 0.870 37 N CB -0.305 38.231 38.487 0.082 0.000 0.979 37 N HN 0.226 nan 8.380 nan 0.000 0.431 38 A N 1.521 124.423 122.820 0.137 0.000 1.898 38 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 38 A C 2.046 179.626 177.584 -0.007 0.000 1.181 38 A CA 1.229 53.349 52.037 0.138 0.000 0.620 38 A CB -0.456 18.756 19.000 0.353 0.000 0.819 38 A HN 0.195 nan 8.150 nan 0.000 0.442 39 N N 0.554 119.228 118.700 -0.045 0.000 2.104 39 N HA -0.136 4.604 4.740 -0.001 0.000 0.190 39 N C 1.877 177.345 175.510 -0.071 0.000 1.024 39 N CA 1.595 54.568 53.050 -0.128 0.000 0.853 39 N CB -0.576 37.856 38.487 -0.091 0.000 1.008 39 N HN 0.475 nan 8.380 nan 0.000 0.424 40 A N 0.819 123.622 122.820 -0.028 0.000 1.902 40 A HA 0.019 4.339 4.320 -0.001 0.000 0.217 40 A C 2.297 179.874 177.584 -0.012 0.000 1.181 40 A CA 1.938 53.965 52.037 -0.016 0.000 0.623 40 A CB -0.768 18.230 19.000 -0.004 0.000 0.818 40 A HN 0.321 nan 8.150 nan 0.000 0.443 41 A N -0.899 121.919 122.820 -0.003 0.000 2.066 41 A HA 0.169 4.488 4.320 -0.001 0.000 0.218 41 A C 1.964 179.543 177.584 -0.008 0.000 1.157 41 A CA 1.126 53.164 52.037 0.002 0.000 0.670 41 A CB -0.394 18.616 19.000 0.017 0.000 0.804 41 A HN 0.452 nan 8.150 nan 0.000 0.453 42 L N -1.062 120.140 121.223 -0.034 0.000 2.509 42 L HA 0.017 4.357 4.340 -0.001 0.000 0.222 42 L C 2.272 179.132 176.870 -0.017 0.000 1.123 42 L CA 0.656 55.476 54.840 -0.033 0.000 0.856 42 L CB -0.129 41.858 42.059 -0.119 0.000 0.985 42 L HN 0.539 nan 8.230 nan 0.000 0.456 43 E N 0.586 120.771 120.200 -0.024 0.000 2.118 43 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 43 E C 2.035 178.637 176.600 0.004 0.000 0.992 43 E CA 1.553 57.943 56.400 -0.016 0.000 0.804 43 E CB 0.135 29.825 29.700 -0.017 0.000 0.741 43 E HN 0.465 nan 8.360 nan 0.000 0.458 44 S N -0.294 115.415 115.700 0.015 0.000 2.607 44 S HA 0.030 4.499 4.470 -0.001 0.000 0.224 44 S C 0.857 175.487 174.600 0.050 0.000 0.969 44 S CA 0.008 58.224 58.200 0.026 0.000 0.927 44 S CB -0.018 63.197 63.200 0.025 0.000 0.772 44 S HN 0.204 nan 8.310 nan 0.000 0.533 45 L N 1.272 122.537 121.223 0.071 0.000 2.679 45 L HA 0.393 4.733 4.340 -0.001 0.000 0.238 45 L C -2.219 174.708 176.870 0.096 0.000 1.330 45 L CA -1.882 53.042 54.840 0.141 0.000 0.935 45 L CB 1.425 43.637 42.059 0.255 0.000 1.243 45 L HN 0.012 nan 8.230 nan 0.000 0.484 46 P HA -0.209 nan 4.420 nan 0.000 0.219 46 P C 1.320 178.595 177.300 -0.042 0.000 1.146 46 P CA 1.022 64.121 63.100 -0.002 0.000 0.808 46 P CB 0.203 31.895 31.700 -0.013 0.000 0.779 47 E N -1.169 118.964 120.200 -0.112 0.000 2.482 47 E HA -0.085 4.265 4.350 -0.001 0.000 0.196 47 E C 0.828 177.144 176.600 -0.473 0.000 1.047 47 E CA 1.018 57.236 56.400 -0.303 0.000 0.869 47 E CB -0.708 28.734 29.700 -0.430 0.000 0.836 47 E HN 0.290 nan 8.360 nan 0.000 0.520 48 F N 0.388 120.343 119.950 0.008 0.000 2.711 48 F HA 0.432 4.959 4.527 -0.001 0.000 0.296 48 F C 2.406 178.210 175.800 0.006 0.000 1.096 48 F CA 0.222 58.233 58.000 0.019 0.000 1.280 48 F CB -0.153 38.859 39.000 0.021 0.000 1.060 48 F HN 0.056 nan 8.300 nan 0.000 0.608 49 A N 0.255 123.148 122.820 0.122 0.000 2.019 49 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 49 A C 1.691 179.267 177.584 -0.013 0.000 1.164 49 A CA 1.820 53.856 52.037 -0.001 0.000 0.644 49 A CB -0.511 18.470 19.000 -0.031 0.000 0.805 49 A HN 0.326 nan 8.150 nan 0.000 0.449 50 N N -0.532 118.197 118.700 0.049 0.000 2.203 50 N HA 0.229 4.969 4.740 -0.001 0.000 0.207 50 N C -0.159 175.424 175.510 0.123 0.000 1.130 50 N CA -0.002 53.093 53.050 0.074 0.000 0.861 50 N CB 0.272 38.784 38.487 0.041 0.000 1.005 50 N HN 0.404 nan 8.380 nan 0.000 0.507 51 L N 1.741 123.058 121.223 0.156 0.000 2.436 51 L HA 0.293 4.633 4.340 -0.001 0.000 0.265 51 L C -1.911 175.101 176.870 0.236 0.000 1.168 51 L CA -1.531 53.412 54.840 0.170 0.000 0.815 51 L CB -0.186 41.982 42.059 0.181 0.000 1.109 51 L HN -0.241 nan 8.230 nan 0.000 0.462 52 P HA -0.063 nan 4.420 nan 0.000 0.266 52 P C 0.674 178.056 177.300 0.137 0.000 1.195 52 P CA -0.049 63.137 63.100 0.144 0.000 0.768 52 P CB 0.802 32.550 31.700 0.080 0.000 0.838 53 V N 2.704 122.632 119.914 0.022 0.000 2.490 53 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 53 V C 1.590 177.660 176.094 -0.039 0.000 1.061 53 V CA 2.108 64.369 62.300 -0.065 0.000 1.064 53 V CB -0.834 30.706 31.823 -0.472 0.000 0.670 53 V HN 0.502 nan 8.190 nan 0.000 0.461 54 E N -0.266 119.898 120.200 -0.059 0.000 2.268 54 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 54 E C 2.197 178.802 176.600 0.009 0.000 0.995 54 E CA 0.935 57.310 56.400 -0.041 0.000 0.836 54 E CB -0.134 29.550 29.700 -0.027 0.000 0.763 54 E HN 0.592 nan 8.360 nan 0.000 0.491 55 E N 0.084 120.311 120.200 0.045 0.000 2.051 55 E HA -0.080 4.269 4.350 -0.001 0.000 0.189 55 E C 2.034 178.689 176.600 0.091 0.000 0.979 55 E CA 0.323 56.764 56.400 0.069 0.000 0.803 55 E CB -0.340 29.411 29.700 0.084 0.000 0.761 55 E HN 0.187 nan 8.360 nan 0.000 0.451 56 L N 2.010 123.309 121.223 0.126 0.000 2.043 56 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 56 L C 2.266 179.174 176.870 0.063 0.000 1.075 56 L CA 1.506 56.432 54.840 0.143 0.000 0.752 56 L CB -0.641 41.544 42.059 0.209 0.000 0.891 56 L HN 0.196 nan 8.230 nan 0.000 0.432 57 I N -3.311 117.276 120.570 0.029 0.000 3.334 57 I HA -0.054 4.115 4.170 -0.001 0.000 0.282 57 I C 1.705 177.811 176.117 -0.018 0.000 1.313 57 I CA 1.143 62.435 61.300 -0.013 0.000 1.396 57 I CB -1.078 36.890 38.000 -0.053 0.000 1.054 57 I HN 0.396 nan 8.210 nan 0.000 0.495 58 T N -0.781 113.776 114.554 0.005 0.000 3.107 58 T HA 0.121 4.471 4.350 -0.001 0.000 0.249 58 T C 0.991 175.706 174.700 0.026 0.000 1.096 58 T CA 0.147 62.253 62.100 0.010 0.000 1.012 58 T CB -0.233 68.647 68.868 0.019 0.000 0.977 58 T HN 0.734 nan 8.240 nan 0.000 0.527 59 K N 0.732 121.153 120.400 0.035 0.000 3.012 59 K HA 0.397 4.716 4.320 -0.001 0.000 0.207 59 K C 0.896 177.490 176.600 -0.010 0.000 1.130 59 K CA -0.397 55.921 56.287 0.052 0.000 1.021 59 K CB -0.160 32.421 32.500 0.135 0.000 0.736 59 K HN 0.153 nan 8.250 nan 0.000 0.448 60 L N 0.727 121.926 121.223 -0.041 0.000 2.127 60 L HA -0.179 4.161 4.340 -0.001 0.000 0.211 60 L C 1.268 178.096 176.870 -0.070 0.000 1.089 60 L CA 1.286 56.076 54.840 -0.082 0.000 0.757 60 L CB -0.327 41.701 42.059 -0.053 0.000 0.899 60 L HN 0.406 nan 8.230 nan 0.000 0.434 61 D N -0.518 119.866 120.400 -0.026 0.000 2.348 61 D HA -0.125 4.514 4.640 -0.001 0.000 0.216 61 D C 2.089 178.394 176.300 0.008 0.000 0.970 61 D CA 0.674 54.669 54.000 -0.008 0.000 0.889 61 D CB 0.066 40.870 40.800 0.006 0.000 0.912 61 D HN 0.416 nan 8.370 nan 0.000 0.524 62 Q N -0.016 119.796 119.800 0.021 0.000 2.432 62 Q HA 0.100 4.440 4.340 -0.001 0.000 0.205 62 Q C 1.015 177.063 176.000 0.081 0.000 0.945 62 Q CA 0.057 55.923 55.803 0.104 0.000 0.924 62 Q CB 0.732 29.616 28.738 0.243 0.000 1.016 62 Q HN 0.356 nan 8.270 nan 0.000 0.503 63 L N 1.775 122.923 121.223 -0.125 0.000 2.472 63 L HA 0.148 4.487 4.340 -0.001 0.000 0.260 63 L C -1.939 174.905 176.870 -0.043 0.000 1.209 63 L CA -1.792 52.916 54.840 -0.219 0.000 0.817 63 L CB -0.270 41.600 42.059 -0.315 0.000 1.106 63 L HN -0.094 nan 8.230 nan 0.000 0.479 64 P HA -0.008 nan 4.420 nan 0.000 0.267 64 P C -0.033 177.262 177.300 -0.009 0.000 1.200 64 P CA -0.030 63.077 63.100 0.013 0.000 0.772 64 P CB 0.705 32.422 31.700 0.028 0.000 0.855 65 A N 3.108 125.930 122.820 0.003 0.000 1.948 65 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 65 A C 1.616 179.198 177.584 -0.002 0.000 1.177 65 A CA 2.190 54.227 52.037 -0.000 0.000 0.636 65 A CB -1.248 17.756 19.000 0.007 0.000 0.815 65 A HN 0.680 nan 8.150 nan 0.000 0.449 66 D N -1.222 119.179 120.400 0.001 0.000 2.363 66 D HA -0.052 4.587 4.640 -0.001 0.000 0.226 66 D C 1.211 177.510 176.300 -0.001 0.000 1.020 66 D CA 0.656 54.658 54.000 0.004 0.000 0.892 66 D CB -0.102 40.703 40.800 0.009 0.000 0.900 66 D HN 0.316 nan 8.370 nan 0.000 0.531 67 K N 0.358 120.748 120.400 -0.016 0.000 2.354 67 K HA 0.144 4.463 4.320 -0.001 0.000 0.194 67 K C 1.721 178.297 176.600 -0.040 0.000 1.038 67 K CA -0.053 56.216 56.287 -0.030 0.000 1.052 67 K CB 0.615 33.081 32.500 -0.055 0.000 0.861 67 K HN 0.151 nan 8.250 nan 0.000 0.535 68 K N 0.571 120.948 120.400 -0.037 0.000 2.026 68 K HA -0.070 4.250 4.320 -0.001 0.000 0.208 68 K C 1.952 178.545 176.600 -0.012 0.000 1.048 68 K CA 1.680 57.944 56.287 -0.039 0.000 0.929 68 K CB -0.046 32.437 32.500 -0.029 0.000 0.713 68 K HN -0.010 nan 8.250 nan 0.000 0.439 69 T N 0.851 115.409 114.554 0.007 0.000 2.770 69 T HA -0.096 4.254 4.350 -0.001 0.000 0.263 69 T C 1.896 176.621 174.700 0.043 0.000 1.039 69 T CA 0.986 63.102 62.100 0.028 0.000 1.142 69 T CB -0.178 68.710 68.868 0.034 0.000 0.868 69 T HN 0.023 nan 8.240 nan 0.000 0.435 70 V N 1.150 121.087 119.914 0.039 0.000 2.407 70 V HA -0.058 4.061 4.120 -0.001 0.000 0.248 70 V C 2.147 178.280 176.094 0.066 0.000 1.055 70 V CA 1.554 63.889 62.300 0.059 0.000 1.049 70 V CB -0.417 31.436 31.823 0.049 0.000 0.662 70 V HN 0.460 nan 8.190 nan 0.000 0.455 71 L N -0.431 120.813 121.223 0.035 0.000 2.162 71 L HA -0.022 4.317 4.340 -0.001 0.000 0.205 71 L C 2.676 179.570 176.870 0.040 0.000 1.086 71 L CA 1.533 56.397 54.840 0.040 0.000 0.778 71 L CB -0.628 41.426 42.059 -0.009 0.000 0.928 71 L HN 0.297 nan 8.230 nan 0.000 0.446 72 R N 0.645 121.158 120.500 0.021 0.000 2.112 72 R HA -0.227 4.113 4.340 -0.001 0.000 0.242 72 R C 2.045 178.369 176.300 0.039 0.000 1.137 72 R CA 2.227 58.340 56.100 0.021 0.000 0.944 72 R CB -0.156 30.157 30.300 0.023 0.000 0.857 72 R HN 0.370 nan 8.270 nan 0.000 0.435 73 N N 0.286 119.030 118.700 0.072 0.000 2.106 73 N HA -0.105 4.634 4.740 -0.001 0.000 0.188 73 N C 1.324 176.870 175.510 0.059 0.000 1.029 73 N CA 1.414 54.525 53.050 0.102 0.000 0.848 73 N CB -0.411 38.173 38.487 0.162 0.000 1.007 73 N HN 0.371 nan 8.380 nan 0.000 0.423 74 N N 0.526 119.297 118.700 0.120 0.000 2.305 74 N HA 0.082 4.821 4.740 -0.001 0.000 0.179 74 N C 1.599 177.207 175.510 0.164 0.000 1.019 74 N CA 0.651 53.814 53.050 0.187 0.000 0.869 74 N CB 0.017 38.659 38.487 0.258 0.000 1.000 74 N HN 0.140 nan 8.380 nan 0.000 0.431 75 A N 1.174 124.095 122.820 0.168 0.000 1.930 75 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 75 A C 2.322 179.924 177.584 0.029 0.000 1.175 75 A CA 1.820 53.966 52.037 0.183 0.000 0.627 75 A CB -1.133 17.985 19.000 0.197 0.000 0.815 75 A HN 0.333 nan 8.150 nan 0.000 0.443 76 G N -0.335 108.445 108.800 -0.033 0.000 2.446 76 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.217 76 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.217 76 G C 1.550 176.318 174.900 -0.219 0.000 1.168 76 G CA 1.323 46.349 45.100 -0.123 0.000 0.771 76 G HN 0.704 nan 8.290 nan 0.000 0.551 77 G N -0.133 108.466 108.800 -0.335 0.000 2.418 77 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 77 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 77 G C 1.646 176.454 174.900 -0.153 0.000 1.158 77 G CA 1.454 46.155 45.100 -0.665 0.000 0.771 77 G HN 0.553 nan 8.290 nan 0.000 0.545 78 H N 1.317 120.337 119.070 -0.083 0.000 2.326 78 H HA 0.165 4.721 4.556 -0.001 0.000 0.301 78 H C 2.655 177.954 175.328 -0.047 0.000 1.081 78 H CA 1.728 57.825 56.048 0.083 0.000 1.334 78 H CB -0.508 29.300 29.762 0.077 0.000 1.385 78 H HN 0.261 nan 8.280 nan 0.000 0.504 79 A N 0.728 123.406 122.820 -0.236 0.000 1.877 79 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 79 A C 2.294 179.685 177.584 -0.320 0.000 1.186 79 A CA 1.789 53.635 52.037 -0.318 0.000 0.620 79 A CB -0.472 18.379 19.000 -0.248 0.000 0.822 79 A HN 0.543 nan 8.150 nan 0.000 0.443 80 N N -0.562 117.893 118.700 -0.408 0.000 2.142 80 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 80 N C 1.532 176.634 175.510 -0.680 0.000 1.023 80 N CA 1.753 54.384 53.050 -0.699 0.000 0.852 80 N CB -0.682 37.041 38.487 -1.274 0.000 0.998 80 N HN 0.723 nan 8.380 nan 0.000 0.424 81 H N 0.103 118.876 119.070 -0.495 0.000 2.389 81 H HA 0.125 4.680 4.556 -0.001 0.000 0.299 81 H C 2.145 177.105 175.328 -0.613 0.000 1.081 81 H CA 1.453 57.115 56.048 -0.643 0.000 1.345 81 H CB -0.084 29.109 29.762 -0.948 0.000 1.393 81 H HN 0.101 nan 8.280 nan 0.000 0.520 82 S N 0.297 115.901 115.700 -0.159 0.000 2.370 82 S HA -0.157 4.312 4.470 -0.001 0.000 0.226 82 S C 2.174 176.790 174.600 0.028 0.000 1.033 82 S CA 1.187 59.449 58.200 0.104 0.000 1.011 82 S CB -0.376 62.823 63.200 -0.000 0.000 0.852 82 S HN 0.342 nan 8.310 nan 0.000 0.457 83 L N 0.210 121.393 121.223 -0.067 0.000 2.017 83 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 83 L C 2.185 179.101 176.870 0.077 0.000 1.073 83 L CA 1.513 56.354 54.840 0.002 0.000 0.745 83 L CB -0.341 41.703 42.059 -0.024 0.000 0.894 83 L HN 0.256 nan 8.230 nan 0.000 0.432 84 F N -0.011 119.821 119.950 -0.198 0.000 2.095 84 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 84 F C 1.850 177.664 175.800 0.024 0.000 1.104 84 F CA 1.667 59.588 58.000 -0.131 0.000 1.232 84 F CB -0.733 38.092 39.000 -0.292 0.000 0.987 84 F HN 0.157 nan 8.300 nan 0.000 0.475 85 W N 0.527 121.948 121.300 0.201 0.000 2.358 85 W HA -0.139 4.520 4.660 -0.002 0.000 0.303 85 W C 2.367 178.933 176.519 0.079 0.000 1.208 85 W CA 0.882 58.287 57.345 0.099 0.000 1.274 85 W CB -0.567 28.941 29.460 0.080 0.000 1.138 85 W HN -0.152 nan 8.180 nan 0.000 0.515 86 K N -0.083 120.477 120.400 0.266 0.000 2.362 86 K HA -0.019 4.300 4.320 -0.001 0.000 0.200 86 K C 2.042 178.719 176.600 0.129 0.000 1.046 86 K CA 1.038 57.427 56.287 0.170 0.000 0.952 86 K CB -0.453 32.124 32.500 0.128 0.000 0.753 86 K HN 0.204 nan 8.250 nan 0.000 0.466 87 G N 0.565 109.426 108.800 0.103 0.000 3.141 87 G HA2 0.142 4.101 3.960 -0.001 0.000 0.218 87 G HA3 0.142 4.101 3.960 -0.001 0.000 0.218 87 G C 0.070 174.939 174.900 -0.052 0.000 1.170 87 G CA -0.142 44.983 45.100 0.042 0.000 0.769 87 G HN -0.000 nan 8.290 nan 0.000 0.546 88 L N -0.080 121.129 121.223 -0.023 0.000 2.365 88 L HA 0.709 5.048 4.340 -0.001 0.000 0.273 88 L C -0.321 176.501 176.870 -0.079 0.000 1.000 88 L CA -0.884 53.876 54.840 -0.134 0.000 0.819 88 L CB 2.543 44.507 42.059 -0.157 0.000 1.284 88 L HN -0.072 nan 8.230 nan 0.000 0.418 89 K N 2.572 122.846 120.400 -0.211 0.000 2.609 89 K HA 0.281 4.601 4.320 -0.001 0.000 0.261 89 K C -1.515 174.972 176.600 -0.188 0.000 0.945 89 K CA -0.753 55.437 56.287 -0.162 0.000 0.898 89 K CB 1.742 34.223 32.500 -0.032 0.000 1.349 89 K HN 0.455 nan 8.250 nan 0.000 0.420 90 K N 0.637 120.939 120.400 -0.164 0.000 2.219 90 K HA 0.308 4.628 4.320 -0.001 0.000 0.258 90 K C 0.673 177.243 176.600 -0.049 0.000 1.008 90 K CA 0.734 56.960 56.287 -0.102 0.000 0.928 90 K CB 0.691 33.161 32.500 -0.049 0.000 0.983 90 K HN 0.860 nan 8.250 nan 0.000 0.484 91 G N 0.954 109.736 108.800 -0.029 0.000 2.160 91 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.251 91 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.251 91 G C 0.219 175.129 174.900 0.017 0.000 1.008 91 G CA 0.678 45.778 45.100 -0.000 0.000 0.724 91 G HN 0.738 nan 8.290 nan 0.000 0.514 92 T N -2.072 112.500 114.554 0.030 0.000 2.874 92 T HA 0.707 5.056 4.350 -0.001 0.000 0.281 92 T C 0.021 174.806 174.700 0.142 0.000 0.994 92 T CA 0.397 62.549 62.100 0.087 0.000 1.015 92 T CB 2.309 71.244 68.868 0.111 0.000 1.028 92 T HN 0.460 nan 8.240 nan 0.000 0.523 93 T N 2.373 117.005 114.554 0.131 0.000 2.916 93 T HA 0.438 4.787 4.350 -0.001 0.000 0.298 93 T C -0.721 173.901 174.700 -0.129 0.000 1.031 93 T CA -0.727 61.390 62.100 0.028 0.000 0.993 93 T CB 1.377 70.226 68.868 -0.032 0.000 1.045 93 T HN 0.748 nan 8.240 nan 0.000 0.454 94 L N 5.202 126.092 121.223 -0.555 0.000 2.500 94 L HA 0.407 4.746 4.340 -0.001 0.000 0.272 94 L C 0.154 176.740 176.870 -0.474 0.000 1.149 94 L CA 0.865 55.137 54.840 -0.947 0.000 0.897 94 L CB -0.615 40.504 42.059 -1.568 0.000 1.178 94 L HN 0.840 nan 8.230 nan 0.000 0.473 95 Q N 3.825 123.428 119.800 -0.330 0.000 2.782 95 Q HA 0.688 5.027 4.340 -0.001 0.000 0.308 95 Q C 0.119 176.033 176.000 -0.144 0.000 0.883 95 Q CA -0.678 55.005 55.803 -0.199 0.000 0.755 95 Q CB 0.475 29.137 28.738 -0.126 0.000 1.454 95 Q HN 0.968 nan 8.270 nan 0.000 0.452 96 G N 1.034 109.778 108.800 -0.094 0.000 2.575 96 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.267 96 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.267 96 G C 0.047 174.919 174.900 -0.046 0.000 1.264 96 G CA 0.627 45.699 45.100 -0.048 0.000 0.935 96 G HN 0.778 nan 8.290 nan 0.000 0.568 97 D N -0.466 119.943 120.400 0.015 0.000 2.149 97 D HA -0.063 4.576 4.640 -0.001 0.000 0.198 97 D C 2.536 178.826 176.300 -0.017 0.000 0.990 97 D CA 1.512 55.553 54.000 0.068 0.000 0.839 97 D CB -0.174 40.740 40.800 0.190 0.000 0.948 97 D HN 0.333 nan 8.370 nan 0.000 0.460 98 L N 1.189 122.350 121.223 -0.103 0.000 2.056 98 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 98 L C 2.049 178.670 176.870 -0.416 0.000 1.078 98 L CA 1.731 56.323 54.840 -0.414 0.000 0.749 98 L CB -0.473 41.416 42.059 -0.283 0.000 0.901 98 L HN -0.140 nan 8.230 nan 0.000 0.433 99 K N -0.585 119.618 120.400 -0.329 0.000 2.032 99 K HA -0.183 4.137 4.320 -0.001 0.000 0.209 99 K C 1.992 178.450 176.600 -0.236 0.000 1.048 99 K CA 1.490 57.573 56.287 -0.340 0.000 0.927 99 K CB -0.274 32.046 32.500 -0.299 0.000 0.712 99 K HN 0.433 nan 8.250 nan 0.000 0.441 100 A N 0.889 123.613 122.820 -0.159 0.000 1.933 100 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 100 A C 2.297 179.828 177.584 -0.088 0.000 1.175 100 A CA 1.843 53.823 52.037 -0.095 0.000 0.628 100 A CB -0.746 18.226 19.000 -0.046 0.000 0.814 100 A HN 0.504 nan 8.150 nan 0.000 0.444 101 A N -0.096 122.642 122.820 -0.137 0.000 1.898 101 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 101 A C 2.108 179.628 177.584 -0.107 0.000 1.181 101 A CA 1.399 53.363 52.037 -0.121 0.000 0.620 101 A CB -0.557 18.283 19.000 -0.266 0.000 0.819 101 A HN 0.491 nan 8.150 nan 0.000 0.442 102 I N -0.349 120.111 120.570 -0.182 0.000 2.163 102 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 102 I C 2.505 178.677 176.117 0.090 0.000 1.085 102 I CA 1.783 63.051 61.300 -0.054 0.000 1.347 102 I CB -0.455 37.314 38.000 -0.385 0.000 1.044 102 I HN 0.445 nan 8.210 nan 0.000 0.408 103 E N 0.247 120.435 120.200 -0.020 0.000 2.110 103 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 103 E C 2.288 178.910 176.600 0.037 0.000 0.988 103 E CA 0.911 57.320 56.400 0.015 0.000 0.804 103 E CB -0.162 29.518 29.700 -0.035 0.000 0.745 103 E HN 0.353 nan 8.360 nan 0.000 0.458 104 R N 0.848 121.355 120.500 0.012 0.000 2.075 104 R HA -0.152 4.188 4.340 -0.001 0.000 0.232 104 R C 1.085 177.379 176.300 -0.010 0.000 1.126 104 R CA 1.670 57.773 56.100 0.005 0.000 0.963 104 R CB 0.114 30.416 30.300 0.003 0.000 0.858 104 R HN 0.085 nan 8.270 nan 0.000 0.435 105 D N -0.976 119.408 120.400 -0.027 0.000 2.305 105 D HA -0.037 4.603 4.640 -0.001 0.000 0.206 105 D C 0.890 176.983 176.300 -0.344 0.000 0.974 105 D CA 0.884 54.765 54.000 -0.199 0.000 0.871 105 D CB 0.181 40.807 40.800 -0.290 0.000 0.947 105 D HN 0.251 nan 8.370 nan 0.000 0.516 106 F N -0.934 119.042 119.950 0.043 0.000 2.706 106 F HA 0.317 4.843 4.527 -0.001 0.000 0.308 106 F C 1.964 177.795 175.800 0.053 0.000 1.095 106 F CA 0.215 58.262 58.000 0.080 0.000 1.244 106 F CB 1.046 40.138 39.000 0.154 0.000 1.063 106 F HN 0.025 nan 8.300 nan 0.000 0.582 107 G N 0.548 109.446 108.800 0.165 0.000 2.383 107 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.229 107 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.229 107 G C 0.302 175.249 174.900 0.077 0.000 1.089 107 G CA 0.211 45.369 45.100 0.096 0.000 0.640 107 G HN 0.755 nan 8.290 nan 0.000 0.510 108 S N -1.813 113.950 115.700 0.105 0.000 2.587 108 S HA 0.634 5.104 4.470 -0.001 0.000 0.269 108 S C 0.685 175.312 174.600 0.045 0.000 1.154 108 S CA 0.283 58.508 58.200 0.043 0.000 0.824 108 S CB 1.606 64.814 63.200 0.013 0.000 1.118 108 S HN 1.022 nan 8.310 nan 0.000 0.462 109 V N 1.229 121.123 119.914 -0.034 0.000 2.332 109 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 109 V C 2.085 178.140 176.094 -0.065 0.000 1.055 109 V CA 2.481 64.744 62.300 -0.061 0.000 1.038 109 V CB -0.934 30.787 31.823 -0.169 0.000 0.651 109 V HN 0.927 nan 8.190 nan 0.000 0.450 110 D N -0.107 120.237 120.400 -0.094 0.000 2.178 110 D HA -0.132 4.508 4.640 -0.001 0.000 0.201 110 D C 2.066 178.314 176.300 -0.086 0.000 0.980 110 D CA 1.264 55.189 54.000 -0.124 0.000 0.842 110 D CB -0.463 40.278 40.800 -0.098 0.000 0.948 110 D HN 0.571 nan 8.370 nan 0.000 0.472 111 N N -0.472 118.224 118.700 -0.006 0.000 2.084 111 N HA -0.153 4.586 4.740 -0.001 0.000 0.190 111 N C 1.716 177.238 175.510 0.020 0.000 1.030 111 N CA 0.559 53.639 53.050 0.051 0.000 0.849 111 N CB -0.190 38.381 38.487 0.141 0.000 1.012 111 N HN 0.109 nan 8.380 nan 0.000 0.423 112 F N 2.525 122.366 119.950 -0.183 0.000 2.095 112 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 112 F C 1.985 177.649 175.800 -0.226 0.000 1.104 112 F CA 1.453 59.130 58.000 -0.537 0.000 1.232 112 F CB -0.196 38.301 39.000 -0.838 0.000 0.987 112 F HN -0.168 nan 8.300 nan 0.000 0.475 113 K N 0.460 120.405 120.400 -0.760 0.000 2.057 113 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 113 K C 2.395 178.872 176.600 -0.205 0.000 1.049 113 K CA 1.273 57.116 56.287 -0.739 0.000 0.931 113 K CB -0.648 31.360 32.500 -0.820 0.000 0.714 113 K HN 0.390 nan 8.250 nan 0.000 0.440 114 A N 1.745 124.480 122.820 -0.140 0.000 1.908 114 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 114 A C 1.976 179.564 177.584 0.007 0.000 1.181 114 A CA 1.528 53.550 52.037 -0.023 0.000 0.627 114 A CB -0.302 18.690 19.000 -0.013 0.000 0.818 114 A HN 0.165 nan 8.150 nan 0.000 0.445 115 E N -1.028 119.168 120.200 -0.007 0.000 2.077 115 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 115 E C 1.744 178.378 176.600 0.056 0.000 0.989 115 E CA 0.966 57.401 56.400 0.059 0.000 0.800 115 E CB -0.500 29.300 29.700 0.167 0.000 0.746 115 E HN 0.697 nan 8.360 nan 0.000 0.452 116 F N 2.030 121.892 119.950 -0.147 0.000 2.102 116 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 116 F C 2.157 177.933 175.800 -0.040 0.000 1.105 116 F CA 1.587 59.542 58.000 -0.075 0.000 1.239 116 F CB 0.099 39.026 39.000 -0.122 0.000 0.991 116 F HN -0.007 nan 8.300 nan 0.000 0.474 117 E N -0.045 120.268 120.200 0.189 0.000 2.085 117 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 117 E C 2.069 178.638 176.600 -0.053 0.000 0.994 117 E CA 1.556 58.004 56.400 0.081 0.000 0.801 117 E CB -0.174 29.622 29.700 0.160 0.000 0.743 117 E HN 0.278 nan 8.360 nan 0.000 0.453 118 K N 0.669 121.050 120.400 -0.032 0.000 2.025 118 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 118 K C 1.991 178.538 176.600 -0.089 0.000 1.049 118 K CA 1.269 57.530 56.287 -0.043 0.000 0.933 118 K CB -0.158 32.339 32.500 -0.005 0.000 0.714 118 K HN 0.111 nan 8.250 nan 0.000 0.438 119 A N 0.608 123.350 122.820 -0.130 0.000 1.902 119 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 119 A C 2.328 179.758 177.584 -0.258 0.000 1.181 119 A CA 1.897 53.835 52.037 -0.166 0.000 0.623 119 A CB -0.975 17.922 19.000 -0.173 0.000 0.818 119 A HN 0.437 nan 8.150 nan 0.000 0.443 120 A N -0.275 122.303 122.820 -0.405 0.000 1.933 120 A HA 0.191 4.511 4.320 -0.001 0.000 0.218 120 A C 2.439 179.854 177.584 -0.282 0.000 1.175 120 A CA 1.980 53.754 52.037 -0.439 0.000 0.628 120 A CB -0.842 17.820 19.000 -0.564 0.000 0.814 120 A HN 1.026 nan 8.150 nan 0.000 0.444 121 A N -1.012 121.686 122.820 -0.202 0.000 1.970 121 A HA 0.064 4.384 4.320 -0.001 0.000 0.216 121 A C 2.228 179.762 177.584 -0.084 0.000 1.170 121 A CA 1.645 53.598 52.037 -0.140 0.000 0.645 121 A CB -0.462 18.480 19.000 -0.097 0.000 0.816 121 A HN 0.403 nan 8.150 nan 0.000 0.447 122 S N -0.700 114.957 115.700 -0.072 0.000 2.562 122 S HA 0.054 4.524 4.470 -0.001 0.000 0.221 122 S C 1.069 175.672 174.600 0.005 0.000 0.975 122 S CA -0.004 58.184 58.200 -0.020 0.000 0.918 122 S CB -0.180 63.007 63.200 -0.022 0.000 0.772 122 S HN 0.483 nan 8.310 nan 0.000 0.531 123 R N 2.000 122.472 120.500 -0.046 0.000 2.351 123 R HA 0.206 4.546 4.340 -0.001 0.000 0.321 123 R C -0.919 175.369 176.300 -0.021 0.000 1.182 123 R CA -0.770 55.306 56.100 -0.040 0.000 1.011 123 R CB -1.395 28.837 30.300 -0.112 0.000 1.048 123 R HN 0.073 nan 8.270 nan 0.000 0.490 124 F N 4.504 124.396 119.950 -0.096 0.000 2.427 124 F HA 0.488 5.014 4.527 -0.001 0.000 0.352 124 F C 1.228 176.952 175.800 -0.126 0.000 1.100 124 F CA 1.436 59.378 58.000 -0.096 0.000 1.191 124 F CB 0.770 39.727 39.000 -0.070 0.000 1.128 124 F HN 0.857 nan 8.300 nan 0.000 0.533 125 G N 3.213 111.537 108.800 -0.792 0.000 2.512 125 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.240 125 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.240 125 G C -0.788 173.800 174.900 -0.520 0.000 1.246 125 G CA -0.412 44.340 45.100 -0.580 0.000 0.919 125 G HN 0.850 nan 8.290 nan 0.000 0.577 126 S N 0.445 115.772 115.700 -0.622 0.000 2.585 126 S HA 0.822 5.292 4.470 -0.001 0.000 0.277 126 S C 0.757 174.980 174.600 -0.628 0.000 1.241 126 S CA 0.916 58.518 58.200 -0.997 0.000 1.041 126 S CB 1.199 63.259 63.200 -1.900 0.000 0.987 126 S HN 2.265 nan 8.310 nan 0.000 0.512 127 G N 0.624 109.135 108.800 -0.480 0.000 2.360 127 G HA2 0.416 4.376 3.960 -0.001 0.000 0.276 127 G HA3 0.416 4.376 3.960 -0.001 0.000 0.276 127 G C -2.616 172.181 174.900 -0.173 0.000 1.256 127 G CA -0.863 44.238 45.100 0.001 0.000 0.890 127 G HN 0.558 nan 8.290 nan 0.000 0.486 128 W N -0.097 121.110 121.300 -0.155 0.000 3.127 128 W HA 0.754 5.414 4.660 -0.000 0.000 0.330 128 W C 0.053 176.214 176.519 -0.597 0.000 1.187 128 W CA -0.119 56.927 57.345 -0.498 0.000 1.198 128 W CB 2.442 31.465 29.460 -0.728 0.000 1.408 128 W HN 0.936 nan 8.180 nan 0.000 0.529 129 A N 1.829 124.295 122.820 -0.589 0.000 2.324 129 A HA 0.916 5.235 4.320 -0.001 0.000 0.330 129 A C -1.917 175.358 177.584 -0.515 0.000 1.165 129 A CA -0.512 51.169 52.037 -0.593 0.000 0.813 129 A CB 0.623 19.057 19.000 -0.943 0.000 1.197 129 A HN 0.648 nan 8.150 nan 0.000 0.484 130 W N 0.956 122.320 121.300 0.108 0.000 2.936 130 W HA 0.558 5.218 4.660 -0.000 0.000 0.338 130 W C -0.804 176.004 176.519 0.482 0.000 1.121 130 W CA -0.610 56.922 57.345 0.312 0.000 1.209 130 W CB 1.882 31.438 29.460 0.159 0.000 1.420 130 W HN 0.539 nan 8.180 nan 0.000 0.516 131 L N 4.852 126.534 121.223 0.765 0.000 2.265 131 L HA 0.744 5.083 4.340 -0.001 0.000 0.289 131 L C -0.368 176.756 176.870 0.424 0.000 1.033 131 L CA -0.784 54.418 54.840 0.604 0.000 0.814 131 L CB 0.323 42.693 42.059 0.519 0.000 1.203 131 L HN 0.318 nan 8.230 nan 0.000 0.423 132 V N 3.109 123.239 119.914 0.359 0.000 2.919 132 V HA 0.643 4.762 4.120 -0.001 0.000 0.316 132 V C -0.844 175.404 176.094 0.257 0.000 1.077 132 V CA -1.042 61.396 62.300 0.230 0.000 0.977 132 V CB 1.875 33.783 31.823 0.143 0.000 1.039 132 V HN 0.710 nan 8.190 nan 0.000 0.441 133 L N 3.452 124.832 121.223 0.262 0.000 2.276 133 L HA 0.581 4.920 4.340 -0.001 0.000 0.286 133 L C -0.072 176.919 176.870 0.201 0.000 1.024 133 L CA -0.227 54.780 54.840 0.279 0.000 0.826 133 L CB 0.751 43.035 42.059 0.375 0.000 1.211 133 L HN 0.843 nan 8.230 nan 0.000 0.422 134 K N 4.576 125.064 120.400 0.147 0.000 2.449 134 K HA 0.607 4.927 4.320 -0.001 0.000 0.257 134 K C 0.418 177.061 176.600 0.073 0.000 0.989 134 K CA -0.483 55.863 56.287 0.097 0.000 0.916 134 K CB 1.248 33.796 32.500 0.080 0.000 1.136 134 K HN 0.789 nan 8.250 nan 0.000 0.439 135 G N 4.050 112.883 108.800 0.055 0.000 2.372 135 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.290 135 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.290 135 G C 0.107 175.032 174.900 0.043 0.000 0.965 135 G CA 0.473 45.595 45.100 0.036 0.000 1.263 135 G HN 0.967 nan 8.290 nan 0.000 0.498 136 D N -1.764 118.669 120.400 0.054 0.000 3.059 136 D HA -0.209 4.430 4.640 -0.001 0.000 0.222 136 D C 0.650 177.010 176.300 0.099 0.000 1.185 136 D CA 2.153 56.195 54.000 0.069 0.000 0.904 136 D CB -0.273 40.543 40.800 0.026 0.000 1.122 136 D HN 0.876 nan 8.370 nan 0.000 0.410 137 K N 0.540 120.994 120.400 0.089 0.000 2.376 137 K HA 0.493 4.812 4.320 -0.001 0.000 0.257 137 K C -0.018 176.635 176.600 0.089 0.000 0.939 137 K CA -0.660 55.664 56.287 0.061 0.000 0.809 137 K CB 1.305 33.809 32.500 0.006 0.000 1.121 137 K HN -0.081 nan 8.250 nan 0.000 0.425 138 L N 2.974 124.248 121.223 0.084 0.000 2.426 138 L HA 0.475 4.814 4.340 -0.001 0.000 0.271 138 L C 0.002 176.935 176.870 0.104 0.000 1.169 138 L CA -0.138 54.801 54.840 0.166 0.000 0.836 138 L CB 1.262 43.465 42.059 0.240 0.000 1.112 138 L HN 0.796 nan 8.230 nan 0.000 0.465 139 A N 2.698 125.712 122.820 0.324 0.000 2.594 139 A HA 0.730 5.049 4.320 -0.001 0.000 0.295 139 A C -1.277 176.641 177.584 0.557 0.000 1.071 139 A CA -0.500 51.758 52.037 0.367 0.000 0.685 139 A CB 1.722 20.840 19.000 0.197 0.000 1.285 139 A HN 0.305 nan 8.150 nan 0.000 0.405 140 V N 1.660 121.925 119.914 0.584 0.000 2.394 140 V HA 0.634 4.753 4.120 -0.001 0.000 0.282 140 V C 0.057 176.340 176.094 0.316 0.000 1.031 140 V CA -0.079 62.517 62.300 0.492 0.000 0.881 140 V CB 1.036 33.143 31.823 0.474 0.000 0.982 140 V HN 1.344 nan 8.190 nan 0.000 0.451 141 V N 2.165 122.260 119.914 0.302 0.000 3.159 141 V HA 1.007 5.127 4.120 -0.001 0.000 0.308 141 V C -0.416 175.837 176.094 0.265 0.000 1.190 141 V CA -0.578 61.865 62.300 0.239 0.000 1.037 141 V CB 2.192 34.144 31.823 0.215 0.000 1.060 141 V HN 0.899 nan 8.190 nan 0.000 0.437 142 S N 0.665 116.492 115.700 0.213 0.000 2.599 142 S HA 0.954 5.424 4.470 -0.001 0.000 0.287 142 S C -0.352 174.413 174.600 0.275 0.000 1.105 142 S CA 0.005 58.332 58.200 0.212 0.000 0.899 142 S CB 1.991 65.209 63.200 0.030 0.000 1.100 142 S HN 2.079 nan 8.310 nan 0.000 0.482 143 T N -1.185 113.579 114.554 0.350 0.000 2.906 143 T HA 0.842 5.191 4.350 -0.001 0.000 0.295 143 T C -0.109 174.739 174.700 0.247 0.000 1.075 143 T CA -0.729 61.556 62.100 0.308 0.000 1.005 143 T CB 1.211 70.321 68.868 0.404 0.000 1.136 143 T HN 1.315 nan 8.240 nan 0.000 0.498 144 A N 2.296 125.225 122.820 0.181 0.000 2.340 144 A HA 0.708 5.027 4.320 -0.001 0.000 0.268 144 A C 0.863 178.586 177.584 0.232 0.000 1.100 144 A CA -0.428 51.689 52.037 0.133 0.000 0.803 144 A CB -0.574 18.472 19.000 0.077 0.000 1.043 144 A HN 1.065 nan 8.150 nan 0.000 0.488 145 N N -0.081 118.738 118.700 0.199 0.000 1.222 145 N HA -0.181 4.558 4.740 -0.001 0.000 0.134 145 N C 0.055 176.050 175.510 0.808 0.000 0.787 145 N CA 1.580 54.885 53.050 0.425 0.000 0.929 145 N CB -0.682 37.970 38.487 0.276 0.000 1.170 145 N HN 0.753 nan 8.380 nan 0.000 0.541 146 Q N 1.902 122.023 119.800 0.536 0.000 2.189 146 Q HA 0.249 4.588 4.340 -0.001 0.000 0.221 146 Q C -0.882 175.185 176.000 0.111 0.000 0.848 146 Q CA 0.061 56.038 55.803 0.291 0.000 1.007 146 Q CB -0.126 28.621 28.738 0.015 0.000 1.116 146 Q HN 0.398 nan 8.270 nan 0.000 0.481 147 D N 0.961 121.465 120.400 0.174 0.000 2.382 147 D HA 0.121 4.760 4.640 -0.001 0.000 0.240 147 D C -0.082 176.228 176.300 0.017 0.000 1.146 147 D CA 0.360 54.406 54.000 0.076 0.000 0.897 147 D CB 1.147 42.006 40.800 0.098 0.000 1.197 147 D HN -0.090 nan 8.370 nan 0.000 0.432 148 S N 0.423 116.042 115.700 -0.135 0.000 2.542 148 S HA 0.468 4.937 4.470 -0.001 0.000 0.293 148 S C -2.172 172.184 174.600 -0.408 0.000 1.089 148 S CA -1.735 56.231 58.200 -0.389 0.000 0.961 148 S CB 1.754 64.696 63.200 -0.430 0.000 1.062 148 S HN -0.032 nan 8.310 nan 0.000 0.483 149 P HA 0.008 nan 4.420 nan 0.000 0.221 149 P C 1.200 178.340 177.300 -0.265 0.000 1.145 149 P CA 0.823 63.684 63.100 -0.399 0.000 0.795 149 P CB 0.013 31.420 31.700 -0.487 0.000 0.775 150 L N -2.025 119.019 121.223 -0.299 0.000 2.353 150 L HA -0.104 4.235 4.340 -0.001 0.000 0.220 150 L C 2.206 179.011 176.870 -0.108 0.000 1.133 150 L CA 1.186 55.929 54.840 -0.162 0.000 0.798 150 L CB -0.745 41.219 42.059 -0.158 0.000 0.922 150 L HN 0.038 nan 8.230 nan 0.000 0.445 151 M N -0.814 118.713 119.600 -0.122 0.000 2.492 151 M HA 0.120 4.600 4.480 -0.001 0.000 0.262 151 M C 1.074 177.344 176.300 -0.050 0.000 1.090 151 M CA 0.681 55.937 55.300 -0.074 0.000 1.110 151 M CB -0.212 32.346 32.600 -0.069 0.000 1.407 151 M HN 0.328 nan 8.290 nan 0.000 0.470 152 G N 0.350 109.116 108.800 -0.058 0.000 2.707 152 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.686 152 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.686 152 G C 0.042 174.927 174.900 -0.025 0.000 1.315 152 G CA -0.561 44.518 45.100 -0.034 0.000 0.832 152 G HN 0.266 nan 8.290 nan 0.000 0.573 153 E N -0.095 120.099 120.200 -0.011 0.000 2.072 153 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 153 E C 2.974 179.576 176.600 0.003 0.000 0.985 153 E CA 1.760 58.159 56.400 -0.002 0.000 0.801 153 E CB -0.438 29.265 29.700 0.006 0.000 0.750 153 E HN 0.957 nan 8.360 nan 0.000 0.452 154 A N 1.181 124.002 122.820 0.003 0.000 1.902 154 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 154 A C 2.286 179.874 177.584 0.007 0.000 1.181 154 A CA 1.186 53.227 52.037 0.006 0.000 0.623 154 A CB -0.543 18.460 19.000 0.005 0.000 0.818 154 A HN 0.148 nan 8.150 nan 0.000 0.443 155 I N -0.998 119.573 120.570 0.001 0.000 2.235 155 I HA -0.114 4.055 4.170 -0.001 0.000 0.241 155 I C 2.253 178.377 176.117 0.010 0.000 1.085 155 I CA 1.466 62.769 61.300 0.004 0.000 1.378 155 I CB -0.085 37.912 38.000 -0.005 0.000 1.076 155 I HN 0.199 nan 8.210 nan 0.000 0.415 156 S N -0.295 115.407 115.700 0.002 0.000 2.503 156 S HA 0.210 4.679 4.470 -0.001 0.000 0.215 156 S C 1.513 176.130 174.600 0.029 0.000 1.003 156 S CA 0.615 58.822 58.200 0.012 0.000 0.910 156 S CB 0.820 64.005 63.200 -0.025 0.000 0.790 156 S HN 0.657 nan 8.310 nan 0.000 0.514 157 G N 1.251 110.064 108.800 0.022 0.000 2.162 157 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.260 157 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.260 157 G C 0.053 174.972 174.900 0.032 0.000 0.976 157 G CA 0.273 45.391 45.100 0.030 0.000 0.655 157 G HN 0.974 nan 8.290 nan 0.000 0.533 158 A N -1.337 121.491 122.820 0.014 0.000 2.583 158 A HA 1.091 5.410 4.320 -0.001 0.000 0.289 158 A C -0.010 177.557 177.584 -0.028 0.000 1.151 158 A CA 0.596 52.637 52.037 0.007 0.000 0.695 158 A CB 1.408 20.415 19.000 0.011 0.000 1.290 158 A HN 2.086 nan 8.150 nan 0.000 0.419 159 S N -1.495 114.190 115.700 -0.027 0.000 2.643 159 S HA 0.921 5.390 4.470 -0.001 0.000 0.270 159 S C -0.145 174.443 174.600 -0.020 0.000 1.166 159 S CA 0.222 58.400 58.200 -0.036 0.000 0.815 159 S CB 0.802 63.997 63.200 -0.009 0.000 1.139 159 S HN 2.915 nan 8.310 nan 0.000 0.472 160 G N -0.044 108.754 108.800 -0.004 0.000 2.497 160 G HA2 0.285 4.244 3.960 -0.001 0.000 0.686 160 G HA3 0.285 4.244 3.960 -0.001 0.000 0.686 160 G C -1.210 173.726 174.900 0.059 0.000 1.288 160 G CA -0.607 44.524 45.100 0.052 0.000 0.899 160 G HN 1.646 nan 8.290 nan 0.000 0.608 161 F N 2.856 122.795 119.950 -0.019 0.000 2.421 161 F HA 0.613 5.139 4.527 -0.001 0.000 0.358 161 F C -1.777 174.026 175.800 0.005 0.000 1.115 161 F CA -2.553 55.432 58.000 -0.025 0.000 1.160 161 F CB 1.237 40.241 39.000 0.007 0.000 1.123 161 F HN 0.270 nan 8.300 nan 0.000 0.508 162 P HA 0.038 nan 4.420 nan 0.000 0.271 162 P C 0.516 177.529 177.300 -0.478 0.000 1.226 162 P CA 0.065 62.922 63.100 -0.407 0.000 0.765 162 P CB 0.705 32.150 31.700 -0.424 0.000 0.835 163 I N 2.652 123.182 120.570 -0.067 0.000 2.556 163 I HA 0.095 4.265 4.170 -0.001 0.000 0.251 163 I C 1.119 177.301 176.117 0.109 0.000 1.105 163 I CA 1.567 62.899 61.300 0.054 0.000 1.436 163 I CB -0.786 37.338 38.000 0.207 0.000 1.139 163 I HN 0.374 nan 8.210 nan 0.000 0.438 164 M N -1.089 118.641 119.600 0.216 0.000 2.813 164 M HA 0.762 5.242 4.480 -0.001 0.000 0.270 164 M C -0.674 175.870 176.300 0.406 0.000 1.267 164 M CA -0.621 54.823 55.300 0.240 0.000 0.822 164 M CB 1.758 34.415 32.600 0.095 0.000 1.671 164 M HN -0.078 nan 8.290 nan 0.000 0.468 165 G N 0.161 109.165 108.800 0.340 0.000 2.646 165 G HA2 0.673 4.632 3.960 -0.001 0.000 0.291 165 G HA3 0.673 4.632 3.960 -0.001 0.000 0.291 165 G C -2.771 172.159 174.900 0.049 0.000 1.445 165 G CA -0.829 44.344 45.100 0.122 0.000 0.814 165 G HN 1.044 nan 8.290 nan 0.000 0.495 166 L N 0.821 121.859 121.223 -0.308 0.000 2.356 166 L HA 0.636 4.975 4.340 -0.001 0.000 0.277 166 L C -0.874 175.450 176.870 -0.909 0.000 0.996 166 L CA -0.843 53.587 54.840 -0.685 0.000 0.822 166 L CB 1.877 43.309 42.059 -1.045 0.000 1.256 166 L HN 0.476 nan 8.230 nan 0.000 0.413 167 D N 3.221 122.731 120.400 -1.483 0.000 2.343 167 D HA 0.186 4.825 4.640 -0.001 0.000 0.255 167 D C 0.591 176.347 176.300 -0.908 0.000 1.187 167 D CA 0.144 52.930 54.000 -2.023 0.000 0.875 167 D CB 1.241 40.709 40.800 -2.220 0.000 1.136 167 D HN 0.412 nan 8.370 nan 0.000 0.469 168 V N 1.547 121.018 119.914 -0.739 0.000 3.176 168 V HA 0.379 4.499 4.120 -0.001 0.000 0.332 168 V C 0.148 176.116 176.094 -0.210 0.000 1.414 168 V CA -0.977 61.129 62.300 -0.323 0.000 1.133 168 V CB -1.086 30.542 31.823 -0.324 0.000 1.088 168 V HN 0.260 nan 8.190 nan 0.000 0.473 169 W N 1.630 122.536 121.300 -0.658 0.000 2.170 169 W HA 0.296 4.954 4.660 -0.002 0.000 0.342 169 W C 1.620 177.710 176.519 -0.716 0.000 1.294 169 W CA 0.168 57.114 57.345 -0.665 0.000 1.246 169 W CB 0.259 29.134 29.460 -0.976 0.000 1.156 169 W HN 0.273 nan 8.180 nan 0.000 0.572 170 E N 0.571 120.485 120.200 -0.477 0.000 2.118 170 E HA -0.288 4.061 4.350 -0.001 0.000 0.195 170 E C 2.015 178.215 176.600 -0.667 0.000 0.992 170 E CA 1.716 57.659 56.400 -0.762 0.000 0.804 170 E CB -0.317 29.113 29.700 -0.451 0.000 0.741 170 E HN 0.652 nan 8.360 nan 0.000 0.458 171 H N -0.390 118.466 119.070 -0.357 0.000 2.489 171 H HA 0.044 4.599 4.556 -0.002 0.000 0.295 171 H C 1.853 176.853 175.328 -0.545 0.000 1.082 171 H CA 0.937 56.719 56.048 -0.444 0.000 1.295 171 H CB -0.116 29.260 29.762 -0.643 0.000 1.380 171 H HN 0.120 nan 8.280 nan 0.000 0.548 172 A N 1.040 123.519 122.820 -0.568 0.000 2.119 172 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 172 A C 1.454 178.785 177.584 -0.422 0.000 1.153 172 A CA 1.009 52.783 52.037 -0.438 0.000 0.692 172 A CB -0.656 18.115 19.000 -0.383 0.000 0.799 172 A HN 0.780 nan 8.150 nan 0.000 0.458 173 Y N -6.751 113.217 120.300 -0.553 0.000 2.666 173 Y HA 0.451 5.001 4.550 -0.001 0.000 0.260 173 Y C 1.098 176.945 175.900 -0.089 0.000 1.089 173 Y CA -0.814 56.991 58.100 -0.493 0.000 1.246 173 Y CB -0.432 37.284 38.460 -1.241 0.000 1.353 173 Y HN -0.002 nan 8.280 nan 0.000 0.558 174 F N 1.662 121.376 119.950 -0.392 0.000 2.113 174 F HA -0.081 4.444 4.527 -0.004 0.000 0.297 174 F C 1.806 177.543 175.800 -0.105 0.000 1.103 174 F CA 1.907 59.746 58.000 -0.269 0.000 1.248 174 F CB -0.116 38.718 39.000 -0.278 0.000 0.999 174 F HN 0.107 nan 8.300 nan 0.000 0.475 175 L N 0.104 121.374 121.223 0.079 0.000 2.046 175 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 175 L C 2.483 179.270 176.870 -0.138 0.000 1.077 175 L CA 1.991 56.842 54.840 0.017 0.000 0.747 175 L CB -0.622 41.467 42.059 0.050 0.000 0.896 175 L HN 0.141 nan 8.230 nan 0.000 0.432 176 K N -0.579 119.715 120.400 -0.177 0.000 2.211 176 K HA -0.028 4.292 4.320 -0.001 0.000 0.201 176 K C 1.594 177.860 176.600 -0.557 0.000 1.052 176 K CA 0.872 56.904 56.287 -0.424 0.000 0.973 176 K CB 0.213 32.329 32.500 -0.640 0.000 0.766 176 K HN 0.131 nan 8.250 nan 0.000 0.466 177 F N 0.921 120.828 119.950 -0.071 0.000 2.724 177 F HA 0.254 4.781 4.527 0.001 0.000 0.306 177 F C 0.816 176.549 175.800 -0.113 0.000 1.100 177 F CA -0.494 57.488 58.000 -0.030 0.000 1.255 177 F CB 0.308 39.355 39.000 0.080 0.000 1.072 177 F HN -0.003 nan 8.300 nan 0.000 0.589 178 Q N 0.702 120.373 119.800 -0.215 0.000 1.918 178 Q HA -0.411 3.928 4.340 -0.001 0.000 0.390 178 Q C 0.797 176.717 176.000 -0.135 0.000 0.761 178 Q CA 2.072 57.566 55.803 -0.515 0.000 0.885 178 Q CB -1.333 27.149 28.738 -0.427 0.000 3.219 178 Q HN 0.665 nan 8.270 nan 0.000 0.778 179 N N 0.423 119.098 118.700 -0.041 0.000 2.383 179 N HA 0.093 4.832 4.740 -0.001 0.000 0.192 179 N C 0.023 175.613 175.510 0.132 0.000 1.141 179 N CA -0.052 53.054 53.050 0.093 0.000 0.851 179 N CB 0.097 38.612 38.487 0.046 0.000 0.976 179 N HN 0.154 nan 8.380 nan 0.000 0.465 180 R N 1.275 121.855 120.500 0.133 0.000 4.138 180 R HA 0.154 4.493 4.340 -0.001 0.000 0.206 180 R C 1.056 177.337 176.300 -0.031 0.000 1.667 180 R CA -0.281 55.866 56.100 0.079 0.000 1.481 180 R CB 0.110 30.484 30.300 0.123 0.000 1.388 180 R HN 0.310 nan 8.270 nan 0.000 0.776 181 R N 1.531 121.934 120.500 -0.163 0.000 2.091 181 R HA -0.108 4.232 4.340 -0.001 0.000 0.238 181 R C -0.850 175.253 176.300 -0.329 0.000 1.136 181 R CA 1.448 57.239 56.100 -0.515 0.000 0.959 181 R CB -0.515 29.472 30.300 -0.522 0.000 0.856 181 R HN 0.241 nan 8.270 nan 0.000 0.437 182 P HA -0.125 nan 4.420 nan 0.000 0.218 182 P C 0.350 177.584 177.300 -0.110 0.000 1.148 182 P CA 1.296 64.322 63.100 -0.123 0.000 0.822 182 P CB -0.040 31.628 31.700 -0.054 0.000 0.784 183 D N -1.882 118.475 120.400 -0.072 0.000 2.117 183 D HA -0.186 4.453 4.640 -0.001 0.000 0.198 183 D C 1.856 178.024 176.300 -0.219 0.000 0.982 183 D CA 1.141 55.142 54.000 0.002 0.000 0.828 183 D CB -0.901 40.028 40.800 0.214 0.000 0.967 183 D HN 0.202 nan 8.370 nan 0.000 0.464 184 Y N 1.595 121.395 120.300 -0.834 0.000 2.181 184 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 184 Y C 2.156 177.743 175.900 -0.521 0.000 1.146 184 Y CA 1.077 58.416 58.100 -1.269 0.000 1.164 184 Y CB -0.533 37.095 38.460 -1.386 0.000 0.982 184 Y HN -0.109 nan 8.280 nan 0.000 0.515 185 I N 0.372 120.612 120.570 -0.548 0.000 2.208 185 I HA -0.353 3.816 4.170 -0.001 0.000 0.245 185 I C 2.361 178.274 176.117 -0.340 0.000 1.097 185 I CA 1.790 62.792 61.300 -0.496 0.000 1.363 185 I CB -0.418 37.381 38.000 -0.336 0.000 1.051 185 I HN 0.154 nan 8.210 nan 0.000 0.413 186 K N 0.366 120.679 120.400 -0.145 0.000 2.063 186 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 186 K C 2.059 178.676 176.600 0.027 0.000 1.048 186 K CA 1.186 57.497 56.287 0.040 0.000 0.928 186 K CB -0.107 32.455 32.500 0.103 0.000 0.713 186 K HN 0.238 nan 8.250 nan 0.000 0.442 187 E N 0.250 120.459 120.200 0.014 0.000 2.204 187 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 187 E C 1.737 178.303 176.600 -0.056 0.000 0.989 187 E CA 0.657 57.123 56.400 0.109 0.000 0.824 187 E CB -0.165 29.776 29.700 0.403 0.000 0.756 187 E HN 0.254 nan 8.360 nan 0.000 0.477 188 F N 0.194 119.937 119.950 -0.345 0.000 2.202 188 F HA -0.205 4.321 4.527 -0.001 0.000 0.301 188 F C 1.684 177.163 175.800 -0.535 0.000 1.082 188 F CA 1.300 58.984 58.000 -0.527 0.000 1.313 188 F CB -0.580 38.033 39.000 -0.645 0.000 1.024 188 F HN 0.019 nan 8.300 nan 0.000 0.495 189 W N 0.593 121.716 121.300 -0.295 0.000 2.421 189 W HA -0.173 4.487 4.660 -0.001 0.000 0.270 189 W C 1.988 178.261 176.519 -0.410 0.000 1.233 189 W CA 0.562 57.685 57.345 -0.371 0.000 1.226 189 W CB -0.511 28.866 29.460 -0.139 0.000 1.121 189 W HN -0.043 nan 8.180 nan 0.000 0.579 190 N N 0.123 118.647 118.700 -0.293 0.000 2.457 190 N HA -0.082 4.657 4.740 -0.001 0.000 0.180 190 N C 1.454 176.632 175.510 -0.553 0.000 1.050 190 N CA 1.671 54.408 53.050 -0.520 0.000 0.906 190 N CB -0.019 37.804 38.487 -1.106 0.000 0.968 190 N HN 0.267 nan 8.380 nan 0.000 0.445 191 V N -3.414 116.122 119.914 -0.629 0.000 3.398 191 V HA 0.293 4.412 4.120 -0.001 0.000 0.298 191 V C 0.715 176.400 176.094 -0.683 0.000 1.496 191 V CA -0.409 61.521 62.300 -0.616 0.000 1.044 191 V CB 0.022 31.396 31.823 -0.748 0.000 0.880 191 V HN -0.148 nan 8.190 nan 0.000 0.443 192 V N 3.357 122.675 119.914 -0.993 0.000 2.585 192 V HA 0.292 4.411 4.120 -0.001 0.000 0.296 192 V C 0.454 176.050 176.094 -0.830 0.000 1.035 192 V CA 0.308 61.929 62.300 -1.131 0.000 1.084 192 V CB 0.883 31.631 31.823 -1.792 0.000 0.953 192 V HN 0.681 nan 8.190 nan 0.000 0.483 193 N N 6.296 124.672 118.700 -0.540 0.000 2.508 193 N HA 0.131 4.870 4.740 -0.001 0.000 0.253 193 N C 0.415 175.785 175.510 -0.233 0.000 1.145 193 N CA 0.042 52.923 53.050 -0.283 0.000 0.973 193 N CB 0.028 38.446 38.487 -0.114 0.000 1.305 193 N HN 0.821 nan 8.380 nan 0.000 0.506 194 W N 1.548 122.808 121.300 -0.066 0.000 2.519 194 W HA -0.041 4.618 4.660 -0.001 0.000 0.266 194 W C 1.306 177.816 176.519 -0.015 0.000 1.253 194 W CA -0.266 57.050 57.345 -0.049 0.000 1.274 194 W CB 0.442 29.859 29.460 -0.071 0.000 1.114 194 W HN 0.430 nan 8.180 nan 0.000 0.596 195 D N 0.210 120.725 120.400 0.192 0.000 2.097 195 D HA -0.199 4.440 4.640 -0.001 0.000 0.197 195 D C 1.810 178.187 176.300 0.129 0.000 0.984 195 D CA 1.529 55.612 54.000 0.138 0.000 0.826 195 D CB -0.555 40.301 40.800 0.095 0.000 0.973 195 D HN 0.155 nan 8.370 nan 0.000 0.460 196 E N 1.076 121.336 120.200 0.100 0.000 2.072 196 E HA -0.057 4.293 4.350 -0.001 0.000 0.191 196 E C 1.904 178.583 176.600 0.132 0.000 0.985 196 E CA 1.272 57.733 56.400 0.101 0.000 0.801 196 E CB -0.310 29.435 29.700 0.074 0.000 0.750 196 E HN 0.139 nan 8.360 nan 0.000 0.452 197 A N 0.955 123.857 122.820 0.136 0.000 1.883 197 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 197 A C 2.474 180.215 177.584 0.261 0.000 1.186 197 A CA 2.362 54.516 52.037 0.195 0.000 0.624 197 A CB -1.174 17.966 19.000 0.234 0.000 0.822 197 A HN 0.399 nan 8.150 nan 0.000 0.444 198 A N -0.350 122.621 122.820 0.251 0.000 1.933 198 A HA 0.166 4.485 4.320 -0.001 0.000 0.218 198 A C 2.492 180.225 177.584 0.247 0.000 1.175 198 A CA 2.095 54.280 52.037 0.248 0.000 0.628 198 A CB -0.961 18.146 19.000 0.179 0.000 0.814 198 A HN 1.086 nan 8.150 nan 0.000 0.444 199 A N -0.177 122.758 122.820 0.191 0.000 1.902 199 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 199 A C 2.253 179.952 177.584 0.192 0.000 1.181 199 A CA 1.496 53.628 52.037 0.159 0.000 0.623 199 A CB -0.425 18.649 19.000 0.124 0.000 0.818 199 A HN 0.553 nan 8.150 nan 0.000 0.443 200 R N -2.067 118.581 120.500 0.245 0.000 2.092 200 R HA -0.055 4.284 4.340 -0.001 0.000 0.231 200 R C 1.992 178.541 176.300 0.416 0.000 1.119 200 R CA 1.427 57.736 56.100 0.348 0.000 0.970 200 R CB -0.459 30.015 30.300 0.290 0.000 0.864 200 R HN 0.578 nan 8.270 nan 0.000 0.440 201 F N 1.556 121.638 119.950 0.220 0.000 2.134 201 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 201 F C 2.210 178.083 175.800 0.121 0.000 1.097 201 F CA 1.286 59.396 58.000 0.183 0.000 1.264 201 F CB -0.318 38.765 39.000 0.138 0.000 1.001 201 F HN -0.033 nan 8.300 nan 0.000 0.479 202 A N 0.210 123.062 122.820 0.052 0.000 1.930 202 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 202 A C 2.373 179.890 177.584 -0.112 0.000 1.175 202 A CA 1.569 53.557 52.037 -0.082 0.000 0.627 202 A CB -1.450 17.572 19.000 0.037 0.000 0.815 202 A HN 0.477 nan 8.150 nan 0.000 0.443 203 A N -1.180 121.618 122.820 -0.037 0.000 1.968 203 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 203 A C 1.879 179.355 177.584 -0.180 0.000 1.169 203 A CA 1.861 53.854 52.037 -0.072 0.000 0.638 203 A CB -0.122 18.877 19.000 -0.001 0.000 0.812 203 A HN 0.289 nan 8.150 nan 0.000 0.446 204 K N 0.027 120.297 120.400 -0.216 0.000 2.374 204 K HA 0.128 4.448 4.320 -0.001 0.000 0.202 204 K C 0.678 177.122 176.600 -0.259 0.000 1.040 204 K CA 0.030 56.124 56.287 -0.322 0.000 1.085 204 K CB 0.351 32.487 32.500 -0.607 0.000 0.873 204 K HN 0.728 nan 8.250 nan 0.000 0.539 205 K N 0.000 120.177 120.400 -0.371 0.000 2.780 205 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 205 K CA 0.000 56.021 56.287 -0.443 0.000 0.838 205 K CB 0.000 31.922 32.500 -0.963 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543