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 1vew_1_D DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.518 174.600 -0.137 0.000 1.055 1 S CA 0.000 58.064 58.200 -0.227 0.000 1.107 1 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 2 Y N 1.035 121.331 120.300 -0.007 0.000 2.320 2 Y HA 0.690 5.240 4.550 0.000 0.000 0.324 2 Y C 1.064 176.922 175.900 -0.070 0.000 1.190 2 Y CA -0.634 57.449 58.100 -0.029 0.000 1.215 2 Y CB 1.503 39.858 38.460 -0.176 0.000 1.221 2 Y HN 0.776 nan 8.280 nan 0.000 0.486 3 T N 3.771 118.425 114.554 0.165 0.000 2.855 3 T HA 0.343 4.693 4.350 0.000 0.000 0.281 3 T C -0.809 173.911 174.700 0.034 0.000 1.007 3 T CA -0.683 61.459 62.100 0.070 0.000 1.009 3 T CB 1.077 70.000 68.868 0.092 0.000 0.983 3 T HN 0.400 nan 8.240 nan 0.000 0.455 4 L N 6.586 127.781 121.223 -0.046 0.000 2.418 4 L HA 0.356 4.696 4.340 0.000 0.000 0.274 4 L C -2.001 174.896 176.870 0.045 0.000 1.135 4 L CA -1.347 53.428 54.840 -0.108 0.000 0.870 4 L CB -0.053 41.882 42.059 -0.207 0.000 1.154 4 L HN 0.365 nan 8.230 nan 0.000 0.462 5 P HA 0.223 nan 4.420 nan 0.000 0.274 5 P C -1.092 176.330 177.300 0.203 0.000 1.231 5 P CA -0.464 62.756 63.100 0.201 0.000 0.790 5 P CB 0.885 32.761 31.700 0.293 0.000 0.951 6 S N 1.813 117.558 115.700 0.075 0.000 2.610 6 S HA 0.363 4.833 4.470 0.000 0.000 0.273 6 S C 0.292 174.753 174.600 -0.232 0.000 1.274 6 S CA -0.807 57.373 58.200 -0.034 0.000 1.023 6 S CB 0.266 63.437 63.200 -0.047 0.000 0.962 6 S HN 0.230 nan 8.310 nan 0.000 0.523 7 L N 2.429 123.326 121.223 -0.543 0.000 2.452 7 L HA 0.344 4.684 4.340 0.000 0.000 0.267 7 L C -1.321 175.168 176.870 -0.634 0.000 1.188 7 L CA -1.540 52.829 54.840 -0.786 0.000 0.821 7 L CB -0.238 41.136 42.059 -1.141 0.000 1.102 7 L HN 0.594 nan 8.230 nan 0.000 0.470 8 P HA 0.114 nan 4.420 nan 0.000 0.256 8 P C -1.486 175.624 177.300 -0.316 0.000 1.384 8 P CA 0.296 63.150 63.100 -0.409 0.000 0.879 8 P CB -0.063 31.520 31.700 -0.195 0.000 1.403 9 Y N -3.517 116.688 120.300 -0.158 0.000 2.750 9 Y HA 0.679 5.229 4.550 0.000 0.000 0.335 9 Y C -0.548 175.211 175.900 -0.235 0.000 1.252 9 Y CA -2.336 55.679 58.100 -0.143 0.000 1.064 9 Y CB -0.072 38.330 38.460 -0.097 0.000 1.321 9 Y HN -0.093 nan 8.280 nan 0.000 0.451 10 A N 0.032 122.881 122.820 0.049 0.000 2.346 10 A HA 0.378 4.699 4.320 0.000 0.000 0.252 10 A C -0.122 177.462 177.584 -0.000 0.000 1.089 10 A CA -0.301 51.695 52.037 -0.068 0.000 0.797 10 A CB -0.238 18.771 19.000 0.015 0.000 1.047 10 A HN 0.818 nan 8.150 nan 0.000 0.494 11 Y N 0.191 120.547 120.300 0.093 0.000 2.333 11 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 11 Y C 1.791 177.764 175.900 0.122 0.000 1.144 11 Y CA 1.952 60.116 58.100 0.106 0.000 1.228 11 Y CB -0.090 38.410 38.460 0.067 0.000 0.985 11 Y HN 0.746 nan 8.280 nan 0.000 0.542 12 D N -1.108 119.422 120.400 0.216 0.000 2.342 12 D HA 0.149 4.789 4.640 0.000 0.000 0.221 12 D C 1.617 177.968 176.300 0.086 0.000 1.101 12 D CA 0.608 54.695 54.000 0.144 0.000 0.837 12 D CB -0.341 40.525 40.800 0.109 0.000 0.938 12 D HN 0.199 nan 8.370 nan 0.000 0.508 13 A N 0.389 123.251 122.820 0.070 0.000 2.119 13 A HA 0.073 4.393 4.320 0.000 0.000 0.217 13 A C 1.983 179.515 177.584 -0.086 0.000 1.153 13 A CA 0.435 52.462 52.037 -0.016 0.000 0.692 13 A CB -0.428 18.555 19.000 -0.028 0.000 0.799 13 A HN 0.338 nan 8.150 nan 0.000 0.458 14 L N -0.031 121.160 121.223 -0.053 0.000 2.700 14 L HA 0.144 4.484 4.340 0.000 0.000 0.234 14 L C -0.001 176.904 176.870 0.059 0.000 1.156 14 L CA -0.325 54.489 54.840 -0.044 0.000 0.946 14 L CB -0.073 41.949 42.059 -0.061 0.000 1.216 14 L HN 0.227 nan 8.230 nan 0.000 0.493 15 E N 2.169 122.387 120.200 0.029 0.000 2.383 15 E HA 0.101 4.451 4.350 0.000 0.000 0.264 15 E C -1.698 174.797 176.600 -0.176 0.000 1.050 15 E CA -1.399 54.986 56.400 -0.024 0.000 0.896 15 E CB 0.998 30.700 29.700 0.004 0.000 0.982 15 E HN -0.031 nan 8.360 nan 0.000 0.424 16 P HA 0.108 nan 4.420 nan 0.000 0.259 16 P C 0.375 177.550 177.300 -0.209 0.000 1.530 16 P CA 0.228 63.188 63.100 -0.234 0.000 1.022 16 P CB 0.235 31.810 31.700 -0.210 0.000 1.514 17 H N -0.422 118.726 119.070 0.130 0.000 2.306 17 H HA 0.126 4.682 4.556 0.000 0.000 0.307 17 H C 0.314 175.973 175.328 0.552 0.000 1.061 17 H CA 0.756 56.945 56.048 0.235 0.000 1.359 17 H CB -0.443 29.340 29.762 0.034 0.000 1.407 17 H HN 0.108 nan 8.280 nan 0.000 0.517 18 F N 3.202 123.350 119.950 0.330 0.000 2.436 18 F HA 0.160 4.687 4.527 0.000 0.000 0.340 18 F C 0.522 176.470 175.800 0.245 0.000 1.113 18 F CA -2.099 56.118 58.000 0.363 0.000 1.022 18 F CB 0.881 40.097 39.000 0.359 0.000 1.128 18 F HN 0.128 nan 8.300 nan 0.000 0.466 19 D N 2.699 123.326 120.400 0.377 0.000 2.372 19 D HA 0.037 4.677 4.640 0.000 0.000 0.243 19 D C 0.839 177.277 176.300 0.230 0.000 1.121 19 D CA -0.334 53.797 54.000 0.219 0.000 0.898 19 D CB 1.428 42.299 40.800 0.120 0.000 1.202 19 D HN 0.608 nan 8.370 nan 0.000 0.428 20 K N 1.101 121.605 120.400 0.174 0.000 2.063 20 K HA -0.271 4.049 4.320 0.000 0.000 0.208 20 K C 1.948 178.627 176.600 0.131 0.000 1.048 20 K CA 1.273 57.665 56.287 0.175 0.000 0.928 20 K CB -0.014 32.564 32.500 0.130 0.000 0.713 20 K HN 0.572 nan 8.250 nan 0.000 0.442 21 Q N -0.122 119.731 119.800 0.089 0.000 2.084 21 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 21 Q C 1.636 177.683 176.000 0.078 0.000 0.978 21 Q CA 2.096 57.928 55.803 0.050 0.000 0.844 21 Q CB 0.002 28.762 28.738 0.037 0.000 0.898 21 Q HN 0.326 nan 8.270 nan 0.000 0.426 22 T N 0.940 115.576 114.554 0.136 0.000 2.777 22 T HA -0.116 4.234 4.350 0.000 0.000 0.266 22 T C 1.802 176.681 174.700 0.298 0.000 1.040 22 T CA 1.290 63.503 62.100 0.188 0.000 1.141 22 T CB -0.071 68.905 68.868 0.180 0.000 0.868 22 T HN 0.270 nan 8.240 nan 0.000 0.444 23 M N 1.126 120.927 119.600 0.335 0.000 2.108 23 M HA -0.090 4.390 4.480 0.000 0.000 0.261 23 M C 2.270 178.731 176.300 0.269 0.000 1.066 23 M CA 1.488 57.042 55.300 0.424 0.000 1.107 23 M CB -1.046 31.842 32.600 0.480 0.000 1.356 23 M HN 0.387 nan 8.290 nan 0.000 0.406 24 E N 0.454 120.622 120.200 -0.053 0.000 2.072 24 E HA -0.115 4.235 4.350 0.000 0.000 0.190 24 E C 2.056 178.577 176.600 -0.132 0.000 0.982 24 E CA 0.846 56.935 56.400 -0.518 0.000 0.803 24 E CB 0.090 29.402 29.700 -0.646 0.000 0.755 24 E HN 0.468 nan 8.360 nan 0.000 0.453 25 I N 0.048 120.631 120.570 0.021 0.000 2.286 25 I HA -0.235 3.935 4.170 0.000 0.000 0.245 25 I C 2.528 178.799 176.117 0.256 0.000 1.104 25 I CA 1.160 62.508 61.300 0.079 0.000 1.397 25 I CB -0.461 37.592 38.000 0.088 0.000 1.072 25 I HN 0.295 nan 8.210 nan 0.000 0.417 26 H N -0.260 118.985 119.070 0.292 0.000 2.353 26 H HA -0.231 4.325 4.556 0.000 0.000 0.300 26 H C 2.413 178.076 175.328 0.558 0.000 1.090 26 H CA 1.676 58.004 56.048 0.467 0.000 1.327 26 H CB 0.168 30.308 29.762 0.630 0.000 1.383 26 H HN 0.383 nan 8.280 nan 0.000 0.508 27 H N -0.388 118.886 119.070 0.340 0.000 2.276 27 H HA -0.094 4.462 4.556 0.000 0.000 0.307 27 H C 2.293 177.712 175.328 0.152 0.000 1.061 27 H CA 1.819 57.975 56.048 0.180 0.000 1.336 27 H CB 0.033 29.729 29.762 -0.110 0.000 1.396 27 H HN 0.469 nan 8.280 nan 0.000 0.503 28 T N -1.249 113.267 114.554 -0.063 0.000 3.035 28 T HA 0.011 4.361 4.350 0.000 0.000 0.268 28 T C 1.527 176.136 174.700 -0.151 0.000 1.109 28 T CA 0.523 62.511 62.100 -0.185 0.000 1.119 28 T CB 0.217 69.013 68.868 -0.121 0.000 0.900 28 T HN 0.170 nan 8.240 nan 0.000 0.503 29 K N 0.116 120.448 120.400 -0.113 0.000 2.313 29 K HA 0.228 4.548 4.320 0.000 0.000 0.215 29 K C 2.336 178.759 176.600 -0.294 0.000 1.109 29 K CA 0.571 56.723 56.287 -0.224 0.000 0.895 29 K CB -0.654 31.664 32.500 -0.304 0.000 1.234 29 K HN 0.372 nan 8.250 nan 0.000 0.463 30 H N 0.713 119.682 119.070 -0.169 0.000 2.293 30 H HA -0.097 4.459 4.556 0.000 0.000 0.300 30 H C 2.190 177.287 175.328 -0.384 0.000 1.082 30 H CA 1.696 57.527 56.048 -0.362 0.000 1.308 30 H CB -0.224 29.306 29.762 -0.388 0.000 1.375 30 H HN 0.424 nan 8.280 nan 0.000 0.495 31 H N 0.355 119.392 119.070 -0.055 0.000 2.389 31 H HA -0.150 4.406 4.556 0.000 0.000 0.299 31 H C 2.489 177.813 175.328 -0.007 0.000 1.081 31 H CA 1.049 57.130 56.048 0.056 0.000 1.345 31 H CB 0.467 30.439 29.762 0.351 0.000 1.393 31 H HN 0.180 nan 8.280 nan 0.000 0.520 32 Q N 0.315 120.077 119.800 -0.063 0.000 2.096 32 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 32 Q C 2.210 178.136 176.000 -0.124 0.000 0.982 32 Q CA 2.395 58.108 55.803 -0.149 0.000 0.850 32 Q CB -0.446 28.186 28.738 -0.177 0.000 0.901 32 Q HN 0.341 nan 8.270 nan 0.000 0.422 33 T N -0.097 114.341 114.554 -0.192 0.000 2.746 33 T HA -0.142 4.208 4.350 0.000 0.000 0.267 33 T C 1.139 175.765 174.700 -0.123 0.000 1.039 33 T CA 1.501 63.473 62.100 -0.213 0.000 1.142 33 T CB -0.416 68.247 68.868 -0.342 0.000 0.866 33 T HN 0.340 nan 8.240 nan 0.000 0.444 34 Y N 0.859 121.179 120.300 0.033 0.000 2.242 34 Y HA -0.034 4.516 4.550 0.000 0.000 0.291 34 Y C 2.535 178.479 175.900 0.075 0.000 1.137 34 Y CA -0.264 57.882 58.100 0.077 0.000 1.181 34 Y CB -1.151 37.383 38.460 0.124 0.000 0.989 34 Y HN 0.019 nan 8.280 nan 0.000 0.527 35 V N 0.466 120.473 119.914 0.155 0.000 2.307 35 V HA -0.285 3.835 4.120 0.000 0.000 0.245 35 V C 1.988 178.101 176.094 0.032 0.000 1.045 35 V CA 1.994 64.294 62.300 0.000 0.000 1.024 35 V CB -0.565 31.165 31.823 -0.155 0.000 0.651 35 V HN 0.410 nan 8.190 nan 0.000 0.449 36 N N 0.820 119.523 118.700 0.005 0.000 2.084 36 N HA -0.132 4.608 4.740 0.000 0.000 0.190 36 N C 1.644 177.170 175.510 0.026 0.000 1.030 36 N CA 1.454 54.502 53.050 -0.003 0.000 0.849 36 N CB -0.582 37.886 38.487 -0.032 0.000 1.012 36 N HN 0.454 nan 8.380 nan 0.000 0.423 37 N N 0.777 119.510 118.700 0.056 0.000 2.270 37 N HA -0.001 4.739 4.740 0.000 0.000 0.181 37 N C 1.571 177.138 175.510 0.096 0.000 1.016 37 N CA 0.931 54.026 53.050 0.076 0.000 0.870 37 N CB -0.303 38.245 38.487 0.101 0.000 0.979 37 N HN 0.228 nan 8.380 nan 0.000 0.431 38 A N 1.454 124.358 122.820 0.140 0.000 1.898 38 A HA -0.089 4.231 4.320 0.000 0.000 0.216 38 A C 2.054 179.689 177.584 0.086 0.000 1.181 38 A CA 1.173 53.313 52.037 0.172 0.000 0.620 38 A CB -0.419 18.773 19.000 0.321 0.000 0.819 38 A HN 0.182 nan 8.150 nan 0.000 0.442 39 N N 0.561 119.288 118.700 0.045 0.000 2.166 39 N HA -0.111 4.629 4.740 0.000 0.000 0.186 39 N C 1.861 177.356 175.510 -0.024 0.000 1.019 39 N CA 1.553 54.579 53.050 -0.039 0.000 0.856 39 N CB -0.556 37.909 38.487 -0.038 0.000 0.993 39 N HN 0.464 nan 8.380 nan 0.000 0.426 40 A N 0.721 123.543 122.820 0.003 0.000 1.902 40 A HA 0.033 4.353 4.320 0.000 0.000 0.217 40 A C 2.304 179.895 177.584 0.012 0.000 1.181 40 A CA 1.905 53.946 52.037 0.006 0.000 0.623 40 A CB -0.720 18.288 19.000 0.013 0.000 0.818 40 A HN 0.319 nan 8.150 nan 0.000 0.443 41 A N -0.676 122.158 122.820 0.024 0.000 1.968 41 A HA 0.137 4.457 4.320 0.000 0.000 0.217 41 A C 2.040 179.638 177.584 0.023 0.000 1.169 41 A CA 1.109 53.163 52.037 0.029 0.000 0.638 41 A CB -0.425 18.601 19.000 0.044 0.000 0.812 41 A HN 0.444 nan 8.150 nan 0.000 0.446 42 L N -0.572 120.654 121.223 0.006 0.000 2.376 42 L HA -0.105 4.235 4.340 0.000 0.000 0.219 42 L C 2.452 179.320 176.870 -0.004 0.000 1.133 42 L CA 1.014 55.850 54.840 -0.006 0.000 0.816 42 L CB -0.324 41.683 42.059 -0.087 0.000 0.933 42 L HN 0.598 nan 8.230 nan 0.000 0.449 43 E N 0.685 120.880 120.200 -0.009 0.000 2.097 43 E HA -0.258 4.093 4.350 0.000 0.000 0.196 43 E C 1.788 178.392 176.600 0.007 0.000 1.000 43 E CA 1.776 58.171 56.400 -0.008 0.000 0.804 43 E CB 0.110 29.806 29.700 -0.007 0.000 0.740 43 E HN 0.485 nan 8.360 nan 0.000 0.454 44 S N -0.315 115.397 115.700 0.020 0.000 2.671 44 S HA 0.158 4.628 4.470 0.000 0.000 0.220 44 S C 0.583 175.214 174.600 0.052 0.000 0.951 44 S CA -0.292 57.925 58.200 0.029 0.000 0.932 44 S CB -0.016 63.201 63.200 0.029 0.000 0.777 44 S HN 0.197 nan 8.310 nan 0.000 0.508 45 L N 1.584 122.848 121.223 0.067 0.000 2.502 45 L HA 0.376 4.716 4.340 0.000 0.000 0.249 45 L C -2.047 174.872 176.870 0.081 0.000 1.446 45 L CA -1.675 53.240 54.840 0.126 0.000 0.887 45 L CB 1.543 43.755 42.059 0.256 0.000 1.126 45 L HN -0.030 nan 8.230 nan 0.000 0.509 46 P HA -0.196 nan 4.420 nan 0.000 0.220 46 P C 1.172 178.436 177.300 -0.061 0.000 1.148 46 P CA 1.156 64.244 63.100 -0.020 0.000 0.803 46 P CB 0.604 32.288 31.700 -0.026 0.000 0.782 47 E N -0.471 119.647 120.200 -0.136 0.000 2.051 47 E HA -0.158 4.192 4.350 0.000 0.000 0.192 47 E C 1.469 177.865 176.600 -0.341 0.000 0.991 47 E CA 1.115 57.330 56.400 -0.309 0.000 0.799 47 E CB -0.405 28.966 29.700 -0.548 0.000 0.748 47 E HN 0.144 nan 8.360 nan 0.000 0.449 48 F N 0.176 120.129 119.950 0.004 0.000 2.512 48 F HA 0.234 4.761 4.527 0.000 0.000 0.296 48 F C 2.161 177.961 175.800 -0.000 0.000 1.110 48 F CA 0.564 58.574 58.000 0.016 0.000 1.446 48 F CB -0.352 38.663 39.000 0.025 0.000 1.092 48 F HN 0.094 nan 8.300 nan 0.000 0.554 49 A N 1.401 124.282 122.820 0.103 0.000 1.940 49 A HA -0.244 4.076 4.320 0.000 0.000 0.219 49 A C 2.101 179.665 177.584 -0.033 0.000 1.176 49 A CA 2.056 54.083 52.037 -0.017 0.000 0.631 49 A CB -0.899 18.074 19.000 -0.044 0.000 0.814 49 A HN 0.491 nan 8.150 nan 0.000 0.446 50 N N 0.173 118.878 118.700 0.009 0.000 2.446 50 N HA 0.032 4.773 4.740 0.000 0.000 0.179 50 N C 0.481 176.042 175.510 0.085 0.000 1.054 50 N CA 0.148 53.215 53.050 0.030 0.000 0.905 50 N CB -0.721 37.774 38.487 0.012 0.000 0.973 50 N HN 0.465 nan 8.380 nan 0.000 0.448 51 L N 1.277 122.572 121.223 0.119 0.000 2.461 51 L HA 0.216 4.556 4.340 0.000 0.000 0.272 51 L C -1.996 175.021 176.870 0.245 0.000 1.197 51 L CA -1.553 53.386 54.840 0.165 0.000 0.836 51 L CB -0.004 42.177 42.059 0.203 0.000 1.105 51 L HN -0.060 nan 8.230 nan 0.000 0.477 52 P HA 0.006 nan 4.420 nan 0.000 0.275 52 P C 0.664 178.072 177.300 0.179 0.000 1.227 52 P CA -0.288 62.931 63.100 0.198 0.000 0.781 52 P CB 1.126 32.894 31.700 0.114 0.000 0.906 53 V N 2.706 122.677 119.914 0.096 0.000 2.453 53 V HA -0.284 3.836 4.120 0.000 0.000 0.252 53 V C 1.608 177.680 176.094 -0.037 0.000 1.068 53 V CA 2.184 64.459 62.300 -0.042 0.000 1.070 53 V CB -0.815 30.751 31.823 -0.428 0.000 0.664 53 V HN 0.530 nan 8.190 nan 0.000 0.461 54 E N -0.253 119.919 120.200 -0.045 0.000 2.208 54 E HA -0.190 4.160 4.350 0.000 0.000 0.193 54 E C 2.118 178.722 176.600 0.007 0.000 0.988 54 E CA 1.315 57.691 56.400 -0.040 0.000 0.828 54 E CB -0.126 29.560 29.700 -0.023 0.000 0.763 54 E HN 0.792 nan 8.360 nan 0.000 0.478 55 E N 0.277 120.504 120.200 0.045 0.000 2.086 55 E HA -0.075 4.275 4.350 0.000 0.000 0.190 55 E C 1.917 178.563 176.600 0.077 0.000 0.975 55 E CA 0.225 56.664 56.400 0.064 0.000 0.813 55 E CB 0.039 29.789 29.700 0.083 0.000 0.768 55 E HN 0.176 nan 8.360 nan 0.000 0.457 56 L N 2.164 123.450 121.223 0.106 0.000 2.042 56 L HA -0.156 4.184 4.340 0.000 0.000 0.210 56 L C 2.387 179.276 176.870 0.032 0.000 1.076 56 L CA 1.727 56.632 54.840 0.109 0.000 0.749 56 L CB -0.688 41.478 42.059 0.179 0.000 0.893 56 L HN 0.393 nan 8.230 nan 0.000 0.432 57 I N -2.404 118.173 120.570 0.011 0.000 3.001 57 I HA -0.138 4.032 4.170 0.000 0.000 0.268 57 I C 1.865 177.963 176.117 -0.032 0.000 1.267 57 I CA 1.292 62.575 61.300 -0.027 0.000 1.472 57 I CB -0.713 37.251 38.000 -0.059 0.000 1.089 57 I HN 0.268 nan 8.210 nan 0.000 0.468 58 T N -2.287 112.260 114.554 -0.012 0.000 3.122 58 T HA 0.257 4.607 4.350 0.000 0.000 0.250 58 T C 0.871 175.573 174.700 0.003 0.000 1.067 58 T CA -0.230 61.865 62.100 -0.009 0.000 0.966 58 T CB -0.170 68.701 68.868 0.004 0.000 1.002 58 T HN 0.465 nan 8.240 nan 0.000 0.542 59 K N 0.639 121.039 120.400 0.000 0.000 2.972 59 K HA 0.421 4.741 4.320 0.000 0.000 0.209 59 K C 0.842 177.405 176.600 -0.062 0.000 1.128 59 K CA -0.160 56.130 56.287 0.004 0.000 1.024 59 K CB 0.452 32.993 32.500 0.069 0.000 0.754 59 K HN 0.211 nan 8.250 nan 0.000 0.454 60 L N 0.553 121.737 121.223 -0.064 0.000 2.131 60 L HA -0.190 4.150 4.340 0.000 0.000 0.210 60 L C 1.306 178.129 176.870 -0.079 0.000 1.092 60 L CA 1.149 55.936 54.840 -0.088 0.000 0.759 60 L CB -0.194 41.832 42.059 -0.054 0.000 0.903 60 L HN 0.273 nan 8.230 nan 0.000 0.435 61 D N -0.197 120.177 120.400 -0.043 0.000 2.269 61 D HA -0.149 4.491 4.640 0.000 0.000 0.208 61 D C 2.194 178.486 176.300 -0.015 0.000 0.963 61 D CA 0.885 54.871 54.000 -0.022 0.000 0.864 61 D CB -0.002 40.795 40.800 -0.004 0.000 0.936 61 D HN 0.469 nan 8.370 nan 0.000 0.505 62 Q N -0.100 119.689 119.800 -0.017 0.000 2.297 62 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 62 Q C 0.804 176.796 176.000 -0.012 0.000 0.962 62 Q CA 0.238 56.064 55.803 0.038 0.000 0.879 62 Q CB 0.408 29.232 28.738 0.142 0.000 0.947 62 Q HN 0.290 nan 8.270 nan 0.000 0.462 63 L N 1.902 123.019 121.223 -0.176 0.000 2.466 63 L HA 0.202 4.543 4.340 0.000 0.000 0.257 63 L C -1.962 174.872 176.870 -0.060 0.000 1.189 63 L CA -2.005 52.703 54.840 -0.221 0.000 0.813 63 L CB -0.239 41.647 42.059 -0.290 0.000 1.118 63 L HN -0.078 nan 8.230 nan 0.000 0.471 64 P HA 0.097 nan 4.420 nan 0.000 0.278 64 P C 0.009 177.306 177.300 -0.006 0.000 1.238 64 P CA -0.311 62.794 63.100 0.009 0.000 0.794 64 P CB 1.146 32.864 31.700 0.030 0.000 0.955 65 A N 3.344 126.167 122.820 0.004 0.000 1.948 65 A HA -0.235 4.085 4.320 0.000 0.000 0.220 65 A C 1.623 179.211 177.584 0.006 0.000 1.177 65 A CA 2.190 54.229 52.037 0.004 0.000 0.636 65 A CB -1.139 17.867 19.000 0.009 0.000 0.815 65 A HN 0.671 nan 8.150 nan 0.000 0.449 66 D N -1.240 119.166 120.400 0.010 0.000 2.317 66 D HA -0.085 4.555 4.640 0.000 0.000 0.211 66 D C 1.290 177.597 176.300 0.012 0.000 0.966 66 D CA 0.827 54.835 54.000 0.013 0.000 0.876 66 D CB -0.171 40.639 40.800 0.016 0.000 0.927 66 D HN 0.299 nan 8.370 nan 0.000 0.519 67 K N 0.470 120.871 120.400 0.003 0.000 2.354 67 K HA 0.079 4.399 4.320 0.000 0.000 0.194 67 K C 1.902 178.493 176.600 -0.014 0.000 1.045 67 K CA -0.053 56.233 56.287 -0.003 0.000 1.026 67 K CB 0.456 32.948 32.500 -0.014 0.000 0.866 67 K HN 0.162 nan 8.250 nan 0.000 0.530 68 K N 1.065 121.453 120.400 -0.020 0.000 2.032 68 K HA -0.117 4.204 4.320 0.000 0.000 0.209 68 K C 1.677 178.275 176.600 -0.003 0.000 1.048 68 K CA 1.837 58.109 56.287 -0.026 0.000 0.927 68 K CB 0.092 32.577 32.500 -0.024 0.000 0.712 68 K HN -0.058 nan 8.250 nan 0.000 0.441 69 T N 0.388 114.950 114.554 0.014 0.000 2.812 69 T HA -0.105 4.245 4.350 0.000 0.000 0.264 69 T C 1.703 176.432 174.700 0.049 0.000 1.042 69 T CA 1.158 63.278 62.100 0.033 0.000 1.140 69 T CB -0.091 68.799 68.868 0.037 0.000 0.870 69 T HN 0.121 nan 8.240 nan 0.000 0.445 70 V N 1.109 121.052 119.914 0.048 0.000 2.407 70 V HA -0.046 4.075 4.120 0.000 0.000 0.248 70 V C 2.145 178.284 176.094 0.074 0.000 1.055 70 V CA 1.521 63.861 62.300 0.067 0.000 1.049 70 V CB -0.423 31.436 31.823 0.060 0.000 0.662 70 V HN 0.468 nan 8.190 nan 0.000 0.455 71 L N -0.239 121.013 121.223 0.049 0.000 2.131 71 L HA -0.045 4.295 4.340 0.000 0.000 0.206 71 L C 2.739 179.636 176.870 0.046 0.000 1.087 71 L CA 1.738 56.610 54.840 0.054 0.000 0.767 71 L CB -0.600 41.469 42.059 0.016 0.000 0.917 71 L HN 0.314 nan 8.230 nan 0.000 0.441 72 R N 0.446 120.963 120.500 0.028 0.000 2.073 72 R HA -0.176 4.164 4.340 0.000 0.000 0.234 72 R C 2.015 178.335 176.300 0.033 0.000 1.134 72 R CA 1.875 57.987 56.100 0.020 0.000 0.952 72 R CB -0.096 30.216 30.300 0.020 0.000 0.850 72 R HN 0.359 nan 8.270 nan 0.000 0.433 73 N N 0.630 119.368 118.700 0.064 0.000 2.106 73 N HA -0.109 4.631 4.740 0.000 0.000 0.188 73 N C 1.322 176.858 175.510 0.044 0.000 1.029 73 N CA 1.414 54.515 53.050 0.086 0.000 0.848 73 N CB -0.434 38.139 38.487 0.144 0.000 1.007 73 N HN 0.356 nan 8.380 nan 0.000 0.423 74 N N 0.605 119.368 118.700 0.104 0.000 2.251 74 N HA 0.052 4.792 4.740 0.000 0.000 0.181 74 N C 1.514 177.104 175.510 0.134 0.000 1.019 74 N CA 0.773 53.920 53.050 0.162 0.000 0.862 74 N CB -0.023 38.605 38.487 0.234 0.000 0.992 74 N HN 0.165 nan 8.380 nan 0.000 0.429 75 A N 0.927 123.822 122.820 0.125 0.000 2.016 75 A HA 0.125 4.445 4.320 0.000 0.000 0.217 75 A C 2.291 179.880 177.584 0.008 0.000 1.162 75 A CA 1.453 53.567 52.037 0.130 0.000 0.662 75 A CB -0.836 18.263 19.000 0.165 0.000 0.812 75 A HN 0.326 nan 8.150 nan 0.000 0.450 76 G N -0.184 108.592 108.800 -0.040 0.000 2.402 76 G HA2 0.034 3.994 3.960 0.000 0.000 0.216 76 G HA3 0.034 3.994 3.960 0.000 0.000 0.216 76 G C 1.509 176.290 174.900 -0.197 0.000 1.162 76 G CA 1.168 46.199 45.100 -0.115 0.000 0.777 76 G HN 0.632 nan 8.290 nan 0.000 0.539 77 G N -0.113 108.516 108.800 -0.285 0.000 2.422 77 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 77 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 77 G C 1.630 176.475 174.900 -0.091 0.000 1.146 77 G CA 1.407 46.173 45.100 -0.556 0.000 0.769 77 G HN 0.553 nan 8.290 nan 0.000 0.547 78 H N 1.256 120.299 119.070 -0.045 0.000 2.326 78 H HA 0.192 4.748 4.556 0.000 0.000 0.301 78 H C 2.618 177.944 175.328 -0.003 0.000 1.081 78 H CA 1.723 57.845 56.048 0.123 0.000 1.334 78 H CB -0.438 29.364 29.762 0.067 0.000 1.385 78 H HN 0.252 nan 8.280 nan 0.000 0.504 79 A N 0.632 123.295 122.820 -0.261 0.000 1.902 79 A HA -0.186 4.134 4.320 0.000 0.000 0.217 79 A C 2.261 179.646 177.584 -0.332 0.000 1.181 79 A CA 1.660 53.489 52.037 -0.346 0.000 0.623 79 A CB -0.417 18.420 19.000 -0.271 0.000 0.818 79 A HN 0.531 nan 8.150 nan 0.000 0.443 80 N N -0.437 118.023 118.700 -0.400 0.000 2.142 80 N HA -0.118 4.622 4.740 0.000 0.000 0.186 80 N C 1.508 176.610 175.510 -0.681 0.000 1.023 80 N CA 1.750 54.380 53.050 -0.699 0.000 0.852 80 N CB -0.662 37.079 38.487 -1.243 0.000 0.998 80 N HN 0.710 nan 8.380 nan 0.000 0.424 81 H N -0.054 118.713 119.070 -0.504 0.000 2.389 81 H HA 0.151 4.707 4.556 0.000 0.000 0.299 81 H C 2.091 176.984 175.328 -0.725 0.000 1.081 81 H CA 1.305 56.939 56.048 -0.689 0.000 1.345 81 H CB -0.055 29.141 29.762 -0.942 0.000 1.393 81 H HN 0.105 nan 8.280 nan 0.000 0.520 82 S N 0.201 115.763 115.700 -0.229 0.000 2.368 82 S HA -0.130 4.340 4.470 0.000 0.000 0.225 82 S C 2.145 176.743 174.600 -0.004 0.000 1.030 82 S CA 1.031 59.260 58.200 0.048 0.000 0.999 82 S CB -0.296 62.890 63.200 -0.024 0.000 0.844 82 S HN 0.322 nan 8.310 nan 0.000 0.459 83 L N 0.133 121.301 121.223 -0.091 0.000 2.056 83 L HA -0.033 4.307 4.340 0.000 0.000 0.207 83 L C 2.151 179.054 176.870 0.055 0.000 1.078 83 L CA 1.292 56.120 54.840 -0.019 0.000 0.749 83 L CB -0.299 41.733 42.059 -0.044 0.000 0.901 83 L HN 0.238 nan 8.230 nan 0.000 0.433 84 F N -0.022 119.797 119.950 -0.218 0.000 2.095 84 F HA -0.250 4.277 4.527 0.000 0.000 0.298 84 F C 1.858 177.662 175.800 0.007 0.000 1.104 84 F CA 1.729 59.632 58.000 -0.162 0.000 1.232 84 F CB -0.693 38.114 39.000 -0.322 0.000 0.987 84 F HN 0.144 nan 8.300 nan 0.000 0.475 85 W N 0.384 121.772 121.300 0.146 0.000 2.363 85 W HA -0.126 4.535 4.660 0.000 0.000 0.296 85 W C 2.350 178.916 176.519 0.079 0.000 1.212 85 W CA 0.672 58.061 57.345 0.073 0.000 1.260 85 W CB -0.512 28.980 29.460 0.053 0.000 1.131 85 W HN -0.141 nan 8.180 nan 0.000 0.530 86 K N -0.025 120.532 120.400 0.262 0.000 2.288 86 K HA -0.004 4.316 4.320 0.000 0.000 0.201 86 K C 2.093 178.761 176.600 0.113 0.000 1.048 86 K CA 1.024 57.414 56.287 0.172 0.000 0.956 86 K CB -0.414 32.161 32.500 0.125 0.000 0.746 86 K HN 0.183 nan 8.250 nan 0.000 0.461 87 G N 0.773 109.613 108.800 0.067 0.000 3.181 87 G HA2 0.117 4.077 3.960 0.000 0.000 0.219 87 G HA3 0.117 4.077 3.960 0.000 0.000 0.219 87 G C 0.131 174.963 174.900 -0.112 0.000 1.182 87 G CA -0.081 45.014 45.100 -0.007 0.000 0.791 87 G HN 0.002 nan 8.290 nan 0.000 0.537 88 L N -0.052 121.125 121.223 -0.077 0.000 2.365 88 L HA 0.700 5.040 4.340 0.000 0.000 0.273 88 L C -0.299 176.449 176.870 -0.204 0.000 1.000 88 L CA -0.857 53.859 54.840 -0.206 0.000 0.819 88 L CB 2.502 44.440 42.059 -0.203 0.000 1.284 88 L HN -0.059 nan 8.230 nan 0.000 0.418 89 K N 2.516 122.732 120.400 -0.306 0.000 2.610 89 K HA 0.320 4.640 4.320 0.000 0.000 0.267 89 K C -1.627 174.827 176.600 -0.244 0.000 0.943 89 K CA -0.805 55.328 56.287 -0.257 0.000 0.862 89 K CB 2.144 34.574 32.500 -0.116 0.000 1.376 89 K HN 0.457 nan 8.250 nan 0.000 0.412 90 K N 0.390 120.674 120.400 -0.193 0.000 2.098 90 K HA 0.384 4.705 4.320 0.000 0.000 0.257 90 K C 0.530 177.088 176.600 -0.071 0.000 0.999 90 K CA 0.661 56.871 56.287 -0.128 0.000 0.924 90 K CB 1.082 33.545 32.500 -0.062 0.000 1.028 90 K HN 0.840 nan 8.250 nan 0.000 0.466 91 G N 1.039 109.814 108.800 -0.042 0.000 2.160 91 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 91 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 91 G C 0.189 175.099 174.900 0.017 0.000 1.008 91 G CA 0.707 45.803 45.100 -0.006 0.000 0.724 91 G HN 0.705 nan 8.290 nan 0.000 0.514 92 T N -1.915 112.660 114.554 0.035 0.000 2.912 92 T HA 0.798 5.148 4.350 0.000 0.000 0.280 92 T C 0.178 174.984 174.700 0.177 0.000 0.989 92 T CA 0.468 62.629 62.100 0.102 0.000 0.995 92 T CB 2.285 71.225 68.868 0.121 0.000 1.077 92 T HN 1.488 nan 8.240 nan 0.000 0.531 93 T N -0.191 114.454 114.554 0.152 0.000 2.912 93 T HA 0.546 4.896 4.350 0.000 0.000 0.299 93 T C -0.785 173.838 174.700 -0.128 0.000 1.052 93 T CA -1.021 61.099 62.100 0.032 0.000 0.996 93 T CB 1.351 70.198 68.868 -0.036 0.000 1.070 93 T HN 0.750 nan 8.240 nan 0.000 0.465 94 L N 3.794 124.680 121.223 -0.562 0.000 2.367 94 L HA 0.594 4.934 4.340 0.000 0.000 0.275 94 L C 0.130 176.744 176.870 -0.426 0.000 1.129 94 L CA 0.821 55.166 54.840 -0.826 0.000 0.839 94 L CB -0.112 41.037 42.059 -1.516 0.000 1.133 94 L HN 1.032 nan 8.230 nan 0.000 0.453 95 Q N 3.713 123.338 119.800 -0.291 0.000 2.854 95 Q HA 0.624 4.964 4.340 0.000 0.000 0.328 95 Q C 0.009 175.931 176.000 -0.129 0.000 0.808 95 Q CA -0.654 55.038 55.803 -0.184 0.000 0.817 95 Q CB 0.358 29.027 28.738 -0.114 0.000 1.377 95 Q HN 1.096 nan 8.270 nan 0.000 0.497 96 G N 0.829 109.580 108.800 -0.081 0.000 2.562 96 G HA2 -0.288 3.672 3.960 0.000 0.000 0.250 96 G HA3 -0.288 3.672 3.960 0.000 0.000 0.250 96 G C -0.055 174.822 174.900 -0.037 0.000 1.269 96 G CA 0.532 45.611 45.100 -0.035 0.000 0.919 96 G HN 0.726 nan 8.290 nan 0.000 0.574 97 D N -0.306 120.111 120.400 0.028 0.000 2.178 97 D HA -0.027 4.613 4.640 0.000 0.000 0.202 97 D C 2.525 178.790 176.300 -0.058 0.000 0.974 97 D CA 1.331 55.381 54.000 0.083 0.000 0.841 97 D CB -0.091 40.858 40.800 0.249 0.000 0.953 97 D HN 0.312 nan 8.370 nan 0.000 0.478 98 L N 1.194 122.292 121.223 -0.208 0.000 2.056 98 L HA -0.083 4.257 4.340 0.000 0.000 0.207 98 L C 2.023 178.627 176.870 -0.444 0.000 1.078 98 L CA 1.698 56.187 54.840 -0.585 0.000 0.749 98 L CB -0.398 41.438 42.059 -0.371 0.000 0.901 98 L HN -0.167 nan 8.230 nan 0.000 0.433 99 K N -0.700 119.510 120.400 -0.317 0.000 2.097 99 K HA -0.126 4.195 4.320 0.000 0.000 0.205 99 K C 1.942 178.413 176.600 -0.215 0.000 1.050 99 K CA 1.214 57.316 56.287 -0.307 0.000 0.938 99 K CB -0.155 32.180 32.500 -0.275 0.000 0.718 99 K HN 0.425 nan 8.250 nan 0.000 0.442 100 A N 0.937 123.663 122.820 -0.156 0.000 1.930 100 A HA -0.034 4.287 4.320 0.000 0.000 0.217 100 A C 2.276 179.812 177.584 -0.080 0.000 1.175 100 A CA 1.634 53.616 52.037 -0.090 0.000 0.627 100 A CB -0.623 18.352 19.000 -0.043 0.000 0.815 100 A HN 0.460 nan 8.150 nan 0.000 0.443 101 A N -0.282 122.462 122.820 -0.127 0.000 1.929 101 A HA 0.019 4.339 4.320 0.000 0.000 0.216 101 A C 2.087 179.622 177.584 -0.081 0.000 1.176 101 A CA 1.313 53.291 52.037 -0.097 0.000 0.628 101 A CB -0.492 18.393 19.000 -0.191 0.000 0.816 101 A HN 0.477 nan 8.150 nan 0.000 0.444 102 I N -0.584 119.901 120.570 -0.141 0.000 2.252 102 I HA -0.218 3.952 4.170 0.000 0.000 0.245 102 I C 2.431 178.609 176.117 0.102 0.000 1.102 102 I CA 1.367 62.653 61.300 -0.024 0.000 1.385 102 I CB -0.299 37.507 38.000 -0.324 0.000 1.064 102 I HN 0.422 nan 8.210 nan 0.000 0.414 103 E N 0.272 120.466 120.200 -0.010 0.000 2.150 103 E HA -0.226 4.124 4.350 0.000 0.000 0.193 103 E C 2.254 178.867 176.600 0.021 0.000 0.985 103 E CA 0.671 57.078 56.400 0.012 0.000 0.814 103 E CB -0.037 29.642 29.700 -0.035 0.000 0.752 103 E HN 0.333 nan 8.360 nan 0.000 0.466 104 R N 0.875 121.374 120.500 -0.002 0.000 2.062 104 R HA -0.135 4.205 4.340 0.000 0.000 0.229 104 R C 1.124 177.399 176.300 -0.042 0.000 1.128 104 R CA 1.627 57.718 56.100 -0.014 0.000 0.960 104 R CB 0.137 30.430 30.300 -0.011 0.000 0.855 104 R HN 0.057 nan 8.270 nan 0.000 0.432 105 D N -0.857 119.497 120.400 -0.078 0.000 2.249 105 D HA -0.048 4.592 4.640 0.000 0.000 0.205 105 D C 0.996 177.012 176.300 -0.472 0.000 0.962 105 D CA 0.951 54.780 54.000 -0.285 0.000 0.860 105 D CB 0.163 40.732 40.800 -0.385 0.000 0.955 105 D HN 0.254 nan 8.370 nan 0.000 0.505 106 F N -1.019 118.959 119.950 0.046 0.000 2.724 106 F HA 0.331 4.859 4.527 0.000 0.000 0.306 106 F C 1.969 177.801 175.800 0.054 0.000 1.100 106 F CA 0.287 58.337 58.000 0.084 0.000 1.255 106 F CB 1.067 40.166 39.000 0.166 0.000 1.072 106 F HN 0.044 nan 8.300 nan 0.000 0.589 107 G N 0.364 109.254 108.800 0.149 0.000 2.490 107 G HA2 -0.212 3.748 3.960 0.000 0.000 0.214 107 G HA3 -0.212 3.748 3.960 0.000 0.000 0.214 107 G C 0.314 175.258 174.900 0.072 0.000 1.151 107 G CA 0.126 45.278 45.100 0.088 0.000 0.684 107 G HN 0.742 nan 8.290 nan 0.000 0.518 108 S N -1.783 113.979 115.700 0.103 0.000 2.636 108 S HA 0.650 5.120 4.470 0.000 0.000 0.268 108 S C 0.681 175.316 174.600 0.059 0.000 1.159 108 S CA 0.369 58.596 58.200 0.044 0.000 0.815 108 S CB 1.478 64.687 63.200 0.014 0.000 1.130 108 S HN 1.037 nan 8.310 nan 0.000 0.471 109 V N 1.272 121.174 119.914 -0.020 0.000 2.427 109 V HA -0.102 4.018 4.120 0.000 0.000 0.248 109 V C 2.029 178.096 176.094 -0.046 0.000 1.051 109 V CA 2.217 64.491 62.300 -0.044 0.000 1.048 109 V CB -0.903 30.825 31.823 -0.159 0.000 0.666 109 V HN 0.888 nan 8.190 nan 0.000 0.456 110 D N 0.298 120.649 120.400 -0.081 0.000 2.144 110 D HA -0.130 4.510 4.640 0.000 0.000 0.199 110 D C 2.023 178.278 176.300 -0.074 0.000 0.984 110 D CA 1.045 54.978 54.000 -0.112 0.000 0.834 110 D CB -0.289 40.461 40.800 -0.085 0.000 0.955 110 D HN 0.386 nan 8.370 nan 0.000 0.465 111 N N 0.105 118.809 118.700 0.006 0.000 2.216 111 N HA -0.109 4.631 4.740 0.000 0.000 0.183 111 N C 1.637 177.173 175.510 0.043 0.000 1.017 111 N CA 0.253 53.338 53.050 0.058 0.000 0.861 111 N CB -0.498 38.074 38.487 0.141 0.000 0.986 111 N HN 0.221 nan 8.380 nan 0.000 0.428 112 F N 2.335 122.203 119.950 -0.136 0.000 2.102 112 F HA -0.064 4.463 4.527 0.000 0.000 0.298 112 F C 1.940 177.609 175.800 -0.218 0.000 1.105 112 F CA 1.420 59.151 58.000 -0.447 0.000 1.239 112 F CB -0.217 38.420 39.000 -0.605 0.000 0.991 112 F HN -0.147 nan 8.300 nan 0.000 0.474 113 K N 0.346 120.372 120.400 -0.623 0.000 2.103 113 K HA -0.142 4.178 4.320 0.000 0.000 0.207 113 K C 2.316 178.808 176.600 -0.180 0.000 1.048 113 K CA 1.245 57.150 56.287 -0.637 0.000 0.930 113 K CB -0.558 31.480 32.500 -0.770 0.000 0.716 113 K HN 0.412 nan 8.250 nan 0.000 0.444 114 A N 1.234 123.973 122.820 -0.136 0.000 1.898 114 A HA -0.198 4.122 4.320 0.000 0.000 0.216 114 A C 2.015 179.596 177.584 -0.004 0.000 1.181 114 A CA 1.499 53.519 52.037 -0.029 0.000 0.620 114 A CB -0.336 18.654 19.000 -0.017 0.000 0.819 114 A HN 0.380 nan 8.150 nan 0.000 0.442 115 E N -1.519 118.664 120.200 -0.028 0.000 2.106 115 E HA -0.156 4.194 4.350 0.000 0.000 0.192 115 E C 1.680 178.287 176.600 0.013 0.000 0.984 115 E CA 1.005 57.421 56.400 0.026 0.000 0.806 115 E CB -0.220 29.551 29.700 0.118 0.000 0.750 115 E HN 0.587 nan 8.360 nan 0.000 0.458 116 F N 1.691 121.515 119.950 -0.209 0.000 2.146 116 F HA -0.073 4.454 4.527 0.000 0.000 0.298 116 F C 1.987 177.756 175.800 -0.052 0.000 1.096 116 F CA 1.566 59.483 58.000 -0.138 0.000 1.275 116 F CB 0.061 38.924 39.000 -0.228 0.000 1.008 116 F HN 0.002 nan 8.300 nan 0.000 0.480 117 E N 0.034 120.320 120.200 0.144 0.000 2.110 117 E HA -0.279 4.071 4.350 0.000 0.000 0.193 117 E C 2.128 178.691 176.600 -0.063 0.000 0.988 117 E CA 1.383 57.821 56.400 0.062 0.000 0.804 117 E CB -0.185 29.613 29.700 0.165 0.000 0.745 117 E HN 0.360 nan 8.360 nan 0.000 0.458 118 K N 0.654 121.027 120.400 -0.044 0.000 2.057 118 K HA -0.115 4.205 4.320 0.000 0.000 0.206 118 K C 2.062 178.609 176.600 -0.089 0.000 1.050 118 K CA 1.154 57.413 56.287 -0.047 0.000 0.935 118 K CB -0.057 32.436 32.500 -0.011 0.000 0.715 118 K HN 0.074 nan 8.250 nan 0.000 0.439 119 A N 0.874 123.610 122.820 -0.141 0.000 1.898 119 A HA -0.033 4.288 4.320 0.000 0.000 0.216 119 A C 2.312 179.745 177.584 -0.251 0.000 1.181 119 A CA 1.669 53.602 52.037 -0.173 0.000 0.620 119 A CB -0.773 18.105 19.000 -0.202 0.000 0.819 119 A HN 0.462 nan 8.150 nan 0.000 0.442 120 A N -0.307 122.282 122.820 -0.386 0.000 1.930 120 A HA 0.233 4.553 4.320 0.000 0.000 0.217 120 A C 2.416 179.849 177.584 -0.252 0.000 1.175 120 A CA 1.888 53.685 52.037 -0.399 0.000 0.627 120 A CB -0.778 17.913 19.000 -0.514 0.000 0.815 120 A HN 0.975 nan 8.150 nan 0.000 0.443 121 A N 0.036 122.745 122.820 -0.185 0.000 1.970 121 A HA 0.045 4.365 4.320 0.000 0.000 0.216 121 A C 2.313 179.851 177.584 -0.077 0.000 1.170 121 A CA 1.751 53.712 52.037 -0.127 0.000 0.645 121 A CB -0.637 18.309 19.000 -0.090 0.000 0.816 121 A HN 0.914 nan 8.150 nan 0.000 0.447 122 S N -0.793 114.867 115.700 -0.067 0.000 2.562 122 S HA 0.085 4.555 4.470 0.000 0.000 0.221 122 S C 0.974 175.577 174.600 0.005 0.000 0.975 122 S CA 0.096 58.285 58.200 -0.019 0.000 0.918 122 S CB -0.291 62.897 63.200 -0.019 0.000 0.772 122 S HN 0.379 nan 8.310 nan 0.000 0.531 123 R N 1.818 122.293 120.500 -0.043 0.000 2.345 123 R HA 0.304 4.644 4.340 0.000 0.000 0.331 123 R C -0.962 175.335 176.300 -0.005 0.000 1.067 123 R CA -1.186 54.894 56.100 -0.032 0.000 0.962 123 R CB -1.363 28.877 30.300 -0.100 0.000 0.987 123 R HN 0.289 nan 8.270 nan 0.000 0.451 124 F N 5.118 125.008 119.950 -0.100 0.000 2.427 124 F HA 0.483 5.010 4.527 0.000 0.000 0.352 124 F C 1.207 176.925 175.800 -0.137 0.000 1.100 124 F CA 1.370 59.309 58.000 -0.102 0.000 1.191 124 F CB 0.725 39.679 39.000 -0.077 0.000 1.128 124 F HN 0.894 nan 8.300 nan 0.000 0.533 125 G N 3.255 111.635 108.800 -0.701 0.000 2.542 125 G HA2 -0.180 3.780 3.960 0.000 0.000 0.235 125 G HA3 -0.180 3.780 3.960 0.000 0.000 0.235 125 G C -0.758 173.833 174.900 -0.515 0.000 1.286 125 G CA -0.450 44.306 45.100 -0.573 0.000 0.904 125 G HN 0.841 nan 8.290 nan 0.000 0.577 126 S N 0.499 115.812 115.700 -0.646 0.000 2.562 126 S HA 0.760 5.230 4.470 0.000 0.000 0.275 126 S C 0.763 174.974 174.600 -0.648 0.000 1.281 126 S CA 0.850 58.432 58.200 -1.030 0.000 1.045 126 S CB 1.155 63.162 63.200 -1.988 0.000 0.962 126 S HN 2.199 nan 8.310 nan 0.000 0.503 127 G N 0.717 109.223 108.800 -0.491 0.000 2.325 127 G HA2 0.475 4.435 3.960 0.000 0.000 0.295 127 G HA3 0.475 4.435 3.960 0.000 0.000 0.295 127 G C -2.591 172.230 174.900 -0.131 0.000 1.274 127 G CA -0.871 44.210 45.100 -0.032 0.000 0.857 127 G HN 0.561 nan 8.290 nan 0.000 0.499 128 W N -0.382 120.813 121.300 -0.175 0.000 3.107 128 W HA 0.757 5.417 4.660 0.000 0.000 0.331 128 W C 0.030 176.169 176.519 -0.633 0.000 1.204 128 W CA -0.186 56.843 57.345 -0.527 0.000 1.184 128 W CB 2.499 31.468 29.460 -0.818 0.000 1.421 128 W HN 0.925 nan 8.180 nan 0.000 0.544 129 A N 1.578 124.054 122.820 -0.573 0.000 2.337 129 A HA 0.930 5.250 4.320 0.000 0.000 0.329 129 A C -1.964 175.352 177.584 -0.447 0.000 1.146 129 A CA -0.549 51.172 52.037 -0.527 0.000 0.800 129 A CB 0.684 19.187 19.000 -0.828 0.000 1.220 129 A HN 0.648 nan 8.150 nan 0.000 0.472 130 W N 0.686 122.058 121.300 0.120 0.000 3.033 130 W HA 0.569 5.230 4.660 0.000 0.000 0.336 130 W C -0.839 175.956 176.519 0.459 0.000 1.173 130 W CA -0.641 56.895 57.345 0.317 0.000 1.185 130 W CB 1.903 31.459 29.460 0.160 0.000 1.425 130 W HN 0.524 nan 8.180 nan 0.000 0.536 131 L N 4.521 126.190 121.223 0.743 0.000 2.277 131 L HA 0.723 5.063 4.340 0.000 0.000 0.284 131 L C -0.443 176.676 176.870 0.415 0.000 1.028 131 L CA -0.857 54.340 54.840 0.595 0.000 0.835 131 L CB 0.154 42.523 42.059 0.517 0.000 1.215 131 L HN 0.323 nan 8.230 nan 0.000 0.425 132 V N 3.069 123.198 119.914 0.358 0.000 2.994 132 V HA 0.658 4.778 4.120 0.000 0.000 0.318 132 V C -0.806 175.445 176.094 0.262 0.000 1.085 132 V CA -1.007 61.435 62.300 0.236 0.000 0.998 132 V CB 1.901 33.809 31.823 0.142 0.000 1.063 132 V HN 0.718 nan 8.190 nan 0.000 0.447 133 L N 2.635 124.016 121.223 0.264 0.000 2.277 133 L HA 0.567 4.907 4.340 0.000 0.000 0.284 133 L C -0.062 176.928 176.870 0.199 0.000 1.028 133 L CA -0.186 54.821 54.840 0.277 0.000 0.835 133 L CB 0.682 42.958 42.059 0.361 0.000 1.215 133 L HN 0.779 nan 8.230 nan 0.000 0.425 134 K N 4.914 125.404 120.400 0.151 0.000 2.300 134 K HA 0.598 4.918 4.320 0.000 0.000 0.264 134 K C 0.816 177.460 176.600 0.074 0.000 1.083 134 K CA 0.153 56.500 56.287 0.100 0.000 0.958 134 K CB 0.863 33.415 32.500 0.086 0.000 1.318 134 K HN 0.900 nan 8.250 nan 0.000 0.448 135 G N 3.350 112.184 108.800 0.056 0.000 4.026 135 G HA2 -0.386 3.574 3.960 0.000 0.000 0.309 135 G HA3 -0.386 3.574 3.960 0.000 0.000 0.309 135 G C 0.443 175.361 174.900 0.031 0.000 1.411 135 G CA 0.632 45.749 45.100 0.029 0.000 1.037 135 G HN 0.710 nan 8.290 nan 0.000 0.687 136 D N 0.494 120.919 120.400 0.043 0.000 2.510 136 D HA 0.215 4.855 4.640 0.000 0.000 0.234 136 D C 0.677 177.032 176.300 0.090 0.000 1.178 136 D CA 0.275 54.307 54.000 0.052 0.000 0.816 136 D CB 0.349 41.165 40.800 0.027 0.000 1.143 136 D HN 0.567 nan 8.370 nan 0.000 0.526 137 K N 0.745 121.193 120.400 0.079 0.000 2.123 137 K HA 0.528 4.848 4.320 0.000 0.000 0.259 137 K C -0.109 176.558 176.600 0.112 0.000 0.960 137 K CA -0.708 55.619 56.287 0.066 0.000 0.872 137 K CB 2.592 35.102 32.500 0.015 0.000 1.079 137 K HN -0.064 nan 8.250 nan 0.000 0.440 138 L N 1.691 122.976 121.223 0.103 0.000 2.399 138 L HA 0.595 4.935 4.340 0.000 0.000 0.266 138 L C -0.106 176.883 176.870 0.199 0.000 1.114 138 L CA -0.383 54.581 54.840 0.207 0.000 0.804 138 L CB 1.421 43.651 42.059 0.284 0.000 1.146 138 L HN 0.768 nan 8.230 nan 0.000 0.451 139 A N 2.145 125.187 122.820 0.370 0.000 2.606 139 A HA 0.718 5.038 4.320 0.000 0.000 0.293 139 A C -1.465 176.437 177.584 0.530 0.000 1.082 139 A CA -0.457 51.828 52.037 0.413 0.000 0.685 139 A CB 1.770 20.909 19.000 0.231 0.000 1.284 139 A HN 0.303 nan 8.150 nan 0.000 0.408 140 V N 1.519 121.755 119.914 0.535 0.000 2.398 140 V HA 0.672 4.792 4.120 0.000 0.000 0.286 140 V C 0.020 176.297 176.094 0.304 0.000 1.026 140 V CA -0.031 62.545 62.300 0.459 0.000 0.868 140 V CB 1.119 33.194 31.823 0.421 0.000 0.982 140 V HN 1.428 nan 8.190 nan 0.000 0.443 141 V N 2.118 122.208 119.914 0.294 0.000 3.182 141 V HA 1.020 5.141 4.120 0.000 0.000 0.308 141 V C -0.481 175.770 176.094 0.262 0.000 1.240 141 V CA -0.554 61.886 62.300 0.233 0.000 1.063 141 V CB 2.143 34.097 31.823 0.220 0.000 1.076 141 V HN 0.928 nan 8.190 nan 0.000 0.446 142 S N 0.261 116.095 115.700 0.223 0.000 2.595 142 S HA 0.962 5.432 4.470 0.000 0.000 0.281 142 S C -0.467 174.300 174.600 0.278 0.000 1.117 142 S CA 0.041 58.375 58.200 0.223 0.000 0.873 142 S CB 2.018 65.240 63.200 0.037 0.000 1.108 142 S HN 2.204 nan 8.310 nan 0.000 0.477 143 T N -1.114 113.642 114.554 0.338 0.000 2.883 143 T HA 0.863 5.213 4.350 0.000 0.000 0.296 143 T C -0.160 174.684 174.700 0.241 0.000 1.117 143 T CA -0.680 61.599 62.100 0.300 0.000 1.006 143 T CB 1.161 70.272 68.868 0.404 0.000 1.191 143 T HN 1.391 nan 8.240 nan 0.000 0.508 144 A N 1.686 124.614 122.820 0.180 0.000 2.293 144 A HA 0.750 5.070 4.320 0.000 0.000 0.302 144 A C 0.884 178.600 177.584 0.220 0.000 1.119 144 A CA -0.486 51.627 52.037 0.127 0.000 0.823 144 A CB -0.397 18.644 19.000 0.068 0.000 1.097 144 A HN 1.042 nan 8.150 nan 0.000 0.491 145 N N -0.164 118.644 118.700 0.180 0.000 1.414 145 N HA -0.203 4.537 4.740 0.000 0.000 0.142 145 N C 0.178 176.186 175.510 0.830 0.000 0.587 145 N CA 1.960 55.265 53.050 0.426 0.000 1.068 145 N CB -0.646 38.014 38.487 0.288 0.000 1.317 145 N HN 0.753 nan 8.380 nan 0.000 0.463 146 Q N 1.846 121.950 119.800 0.508 0.000 2.165 146 Q HA 0.274 4.614 4.340 0.000 0.000 0.245 146 Q C -0.919 175.146 176.000 0.108 0.000 0.841 146 Q CA -0.020 55.949 55.803 0.276 0.000 1.078 146 Q CB 0.097 28.846 28.738 0.019 0.000 1.169 146 Q HN 0.426 nan 8.270 nan 0.000 0.475 147 D N 1.019 121.520 120.400 0.168 0.000 2.362 147 D HA 0.202 4.842 4.640 0.000 0.000 0.242 147 D C -0.063 176.255 176.300 0.030 0.000 1.132 147 D CA 0.294 54.339 54.000 0.076 0.000 0.907 147 D CB 1.254 42.113 40.800 0.098 0.000 1.195 147 D HN -0.059 nan 8.370 nan 0.000 0.429 148 S N 0.236 115.867 115.700 -0.116 0.000 2.599 148 S HA 0.492 4.963 4.470 0.000 0.000 0.287 148 S C -2.238 172.142 174.600 -0.367 0.000 1.105 148 S CA -1.567 56.416 58.200 -0.360 0.000 0.899 148 S CB 1.898 64.843 63.200 -0.426 0.000 1.100 148 S HN 0.052 nan 8.310 nan 0.000 0.482 149 P HA 0.048 nan 4.420 nan 0.000 0.226 149 P C 1.403 178.554 177.300 -0.249 0.000 1.153 149 P CA 0.661 63.534 63.100 -0.380 0.000 0.777 149 P CB -0.048 31.360 31.700 -0.487 0.000 0.794 150 L N -1.459 119.596 121.223 -0.281 0.000 2.275 150 L HA -0.032 4.309 4.340 0.000 0.000 0.215 150 L C 2.516 179.323 176.870 -0.105 0.000 1.119 150 L CA 1.108 55.854 54.840 -0.157 0.000 0.790 150 L CB -0.768 41.192 42.059 -0.165 0.000 0.919 150 L HN -0.039 nan 8.230 nan 0.000 0.443 151 M N -0.654 118.874 119.600 -0.119 0.000 2.476 151 M HA 0.107 4.587 4.480 0.000 0.000 0.262 151 M C 1.001 177.271 176.300 -0.050 0.000 1.079 151 M CA 0.708 55.964 55.300 -0.074 0.000 1.104 151 M CB -0.220 32.339 32.600 -0.069 0.000 1.409 151 M HN 0.330 nan 8.290 nan 0.000 0.467 152 G N 0.694 109.460 108.800 -0.056 0.000 2.662 152 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 152 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 152 G C -0.067 174.819 174.900 -0.023 0.000 1.271 152 G CA -0.169 44.912 45.100 -0.033 0.000 0.816 152 G HN 0.412 nan 8.290 nan 0.000 0.608 153 E N 0.005 120.199 120.200 -0.011 0.000 2.153 153 E HA -0.008 4.343 4.350 0.000 0.000 0.194 153 E C 2.759 179.361 176.600 0.004 0.000 0.988 153 E CA 1.934 58.334 56.400 -0.000 0.000 0.811 153 E CB -0.205 29.499 29.700 0.006 0.000 0.746 153 E HN 1.000 nan 8.360 nan 0.000 0.466 154 A N 0.448 123.270 122.820 0.002 0.000 1.969 154 A HA -0.099 4.221 4.320 0.000 0.000 0.218 154 A C 2.018 179.605 177.584 0.005 0.000 1.169 154 A CA 0.975 53.014 52.037 0.005 0.000 0.635 154 A CB -0.252 18.750 19.000 0.003 0.000 0.810 154 A HN 0.278 nan 8.150 nan 0.000 0.445 155 I N -0.529 120.041 120.570 0.001 0.000 2.512 155 I HA -0.104 4.066 4.170 0.000 0.000 0.247 155 I C 2.700 178.823 176.117 0.010 0.000 1.094 155 I CA 1.383 62.685 61.300 0.003 0.000 1.427 155 I CB -0.137 37.860 38.000 -0.005 0.000 1.149 155 I HN 0.450 nan 8.210 nan 0.000 0.438 156 S N 0.118 115.820 115.700 0.003 0.000 2.486 156 S HA 0.169 4.640 4.470 0.000 0.000 0.220 156 S C 1.685 176.303 174.600 0.031 0.000 1.011 156 S CA 0.563 58.772 58.200 0.016 0.000 0.921 156 S CB 0.559 63.753 63.200 -0.011 0.000 0.785 156 S HN 0.603 nan 8.310 nan 0.000 0.517 157 G N 0.482 109.295 108.800 0.022 0.000 2.141 157 G HA2 0.128 4.088 3.960 0.000 0.000 0.242 157 G HA3 0.128 4.088 3.960 0.000 0.000 0.242 157 G C 0.128 175.048 174.900 0.033 0.000 0.982 157 G CA -0.103 45.016 45.100 0.030 0.000 0.662 157 G HN 1.539 nan 8.290 nan 0.000 0.527 158 A N -1.370 121.461 122.820 0.017 0.000 2.599 158 A HA 1.073 5.393 4.320 0.000 0.000 0.290 158 A C -0.103 177.468 177.584 -0.021 0.000 1.101 158 A CA 0.617 52.663 52.037 0.014 0.000 0.674 158 A CB 1.177 20.195 19.000 0.031 0.000 1.277 158 A HN 2.054 nan 8.150 nan 0.000 0.419 159 S N -1.113 114.576 115.700 -0.018 0.000 2.656 159 S HA 0.976 5.446 4.470 0.000 0.000 0.273 159 S C -0.070 174.521 174.600 -0.016 0.000 1.168 159 S CA 0.067 58.248 58.200 -0.032 0.000 0.817 159 S CB 0.900 64.096 63.200 -0.006 0.000 1.146 159 S HN 2.906 nan 8.310 nan 0.000 0.475 160 G N -0.162 108.637 108.800 -0.002 0.000 2.459 160 G HA2 0.288 4.248 3.960 0.000 0.000 0.685 160 G HA3 0.288 4.248 3.960 0.000 0.000 0.685 160 G C -1.288 173.650 174.900 0.063 0.000 1.303 160 G CA -0.665 44.468 45.100 0.055 0.000 0.907 160 G HN 1.526 nan 8.290 nan 0.000 0.632 161 F N 2.844 122.777 119.950 -0.027 0.000 2.420 161 F HA 0.647 5.174 4.527 0.000 0.000 0.352 161 F C -1.815 173.982 175.800 -0.006 0.000 1.108 161 F CA -2.550 55.428 58.000 -0.037 0.000 1.162 161 F CB 1.589 40.586 39.000 -0.005 0.000 1.118 161 F HN 0.287 nan 8.300 nan 0.000 0.510 162 P HA 0.081 nan 4.420 nan 0.000 0.276 162 P C 0.416 177.445 177.300 -0.451 0.000 1.253 162 P CA 0.023 62.863 63.100 -0.433 0.000 0.766 162 P CB 0.748 32.152 31.700 -0.493 0.000 0.845 163 I N 2.262 122.798 120.570 -0.057 0.000 2.628 163 I HA 0.196 4.366 4.170 0.000 0.000 0.255 163 I C 1.150 177.334 176.117 0.111 0.000 1.119 163 I CA 1.447 62.782 61.300 0.058 0.000 1.448 163 I CB -0.421 37.704 38.000 0.207 0.000 1.133 163 I HN 0.381 nan 8.210 nan 0.000 0.438 164 M N 0.034 119.763 119.600 0.214 0.000 2.534 164 M HA 0.550 5.030 4.480 0.000 0.000 0.280 164 M C -1.713 174.833 176.300 0.410 0.000 1.217 164 M CA -0.291 55.153 55.300 0.240 0.000 0.893 164 M CB 2.205 34.882 32.600 0.128 0.000 1.730 164 M HN 0.076 nan 8.290 nan 0.000 0.483 165 G N 2.165 111.183 108.800 0.364 0.000 2.690 165 G HA2 0.686 4.646 3.960 0.000 0.000 0.291 165 G HA3 0.686 4.646 3.960 0.000 0.000 0.291 165 G C -2.704 172.271 174.900 0.126 0.000 1.403 165 G CA -0.632 44.580 45.100 0.187 0.000 0.864 165 G HN 0.770 nan 8.290 nan 0.000 0.480 166 L N 0.550 121.667 121.223 -0.177 0.000 2.410 166 L HA 0.648 4.988 4.340 0.000 0.000 0.270 166 L C -1.139 175.237 176.870 -0.824 0.000 0.983 166 L CA -0.791 53.742 54.840 -0.512 0.000 0.822 166 L CB 2.160 43.709 42.059 -0.850 0.000 1.285 166 L HN 0.470 nan 8.230 nan 0.000 0.409 167 D N 3.043 122.608 120.400 -1.393 0.000 2.348 167 D HA 0.261 4.901 4.640 0.000 0.000 0.253 167 D C 0.426 176.187 176.300 -0.899 0.000 1.161 167 D CA 0.172 52.977 54.000 -1.993 0.000 0.876 167 D CB 1.387 40.879 40.800 -2.180 0.000 1.160 167 D HN 0.431 nan 8.370 nan 0.000 0.459 168 V N 1.555 121.027 119.914 -0.738 0.000 2.988 168 V HA 0.411 4.531 4.120 0.000 0.000 0.356 168 V C -0.120 175.833 176.094 -0.235 0.000 1.380 168 V CA -0.990 61.122 62.300 -0.314 0.000 1.184 168 V CB -0.990 30.668 31.823 -0.276 0.000 1.204 168 V HN 0.261 nan 8.190 nan 0.000 0.530 169 W N 1.247 122.126 121.300 -0.701 0.000 2.170 169 W HA 0.428 5.088 4.660 0.000 0.000 0.336 169 W C 1.567 177.559 176.519 -0.878 0.000 1.283 169 W CA -0.052 56.844 57.345 -0.748 0.000 1.224 169 W CB 0.699 29.508 29.460 -1.086 0.000 1.132 169 W HN 0.257 nan 8.180 nan 0.000 0.571 170 E N 0.336 120.158 120.200 -0.631 0.000 2.209 170 E HA -0.282 4.068 4.350 0.000 0.000 0.196 170 E C 1.979 178.105 176.600 -0.791 0.000 0.993 170 E CA 1.576 57.418 56.400 -0.930 0.000 0.819 170 E CB -0.235 29.099 29.700 -0.610 0.000 0.745 170 E HN 0.624 nan 8.360 nan 0.000 0.477 171 H N -0.594 118.205 119.070 -0.452 0.000 2.456 171 H HA 0.069 4.625 4.556 0.000 0.000 0.296 171 H C 1.854 176.850 175.328 -0.553 0.000 1.079 171 H CA 0.889 56.671 56.048 -0.444 0.000 1.322 171 H CB -0.052 29.355 29.762 -0.592 0.000 1.388 171 H HN 0.125 nan 8.280 nan 0.000 0.538 172 A N 0.975 123.408 122.820 -0.645 0.000 2.119 172 A HA -0.084 4.237 4.320 0.000 0.000 0.217 172 A C 1.443 178.731 177.584 -0.494 0.000 1.153 172 A CA 1.049 52.754 52.037 -0.553 0.000 0.692 172 A CB -0.598 18.083 19.000 -0.531 0.000 0.799 172 A HN 0.784 nan 8.150 nan 0.000 0.458 173 Y N -7.449 112.514 120.300 -0.563 0.000 2.648 173 Y HA 0.383 4.933 4.550 0.000 0.000 0.270 173 Y C 1.377 177.226 175.900 -0.084 0.000 1.043 173 Y CA -0.745 57.063 58.100 -0.487 0.000 1.238 173 Y CB -0.340 37.383 38.460 -1.228 0.000 1.385 173 Y HN 0.008 nan 8.280 nan 0.000 0.569 174 Y N 1.651 121.740 120.300 -0.353 0.000 2.224 174 Y HA -0.155 4.395 4.550 0.000 0.000 0.289 174 Y C 2.078 177.956 175.900 -0.038 0.000 1.146 174 Y CA 2.108 60.097 58.100 -0.185 0.000 1.182 174 Y CB -0.105 38.190 38.460 -0.275 0.000 0.983 174 Y HN 0.225 nan 8.280 nan 0.000 0.524 175 L N -0.228 121.032 121.223 0.061 0.000 2.046 175 L HA -0.259 4.081 4.340 0.000 0.000 0.208 175 L C 2.464 179.303 176.870 -0.052 0.000 1.077 175 L CA 1.998 56.854 54.840 0.026 0.000 0.747 175 L CB -0.427 41.658 42.059 0.044 0.000 0.896 175 L HN 0.150 nan 8.230 nan 0.000 0.432 176 K N -0.471 119.889 120.400 -0.066 0.000 2.168 176 K HA -0.010 4.310 4.320 0.000 0.000 0.201 176 K C 1.827 178.196 176.600 -0.386 0.000 1.049 176 K CA 0.730 56.856 56.287 -0.269 0.000 0.974 176 K CB 0.157 32.404 32.500 -0.422 0.000 0.792 176 K HN 0.079 nan 8.250 nan 0.000 0.463 177 F N 1.150 121.064 119.950 -0.060 0.000 2.717 177 F HA 0.181 4.709 4.527 0.000 0.000 0.295 177 F C 0.796 176.484 175.800 -0.188 0.000 1.117 177 F CA -0.331 57.632 58.000 -0.062 0.000 1.361 177 F CB 0.224 39.234 39.000 0.018 0.000 1.112 177 F HN 0.015 nan 8.300 nan 0.000 0.594 178 Q N 0.525 120.146 119.800 -0.297 0.000 1.786 178 Q HA -0.347 3.993 4.340 0.000 0.000 0.369 178 Q C 1.420 177.088 176.000 -0.553 0.000 0.796 178 Q CA 1.821 57.033 55.803 -0.984 0.000 0.877 178 Q CB -1.395 26.977 28.738 -0.610 0.000 3.276 178 Q HN 0.417 nan 8.270 nan 0.000 0.718 179 N N 1.125 119.696 118.700 -0.215 0.000 2.494 179 N HA -0.099 4.641 4.740 0.000 0.000 0.182 179 N C -0.114 175.438 175.510 0.070 0.000 1.076 179 N CA 0.924 54.022 53.050 0.078 0.000 0.908 179 N CB -0.075 38.459 38.487 0.079 0.000 0.967 179 N HN 0.377 nan 8.380 nan 0.000 0.449 180 R N 1.468 121.992 120.500 0.041 0.000 4.576 180 R HA 0.162 4.502 4.340 0.000 0.000 0.185 180 R C 1.294 177.520 176.300 -0.123 0.000 1.837 180 R CA -0.241 55.870 56.100 0.018 0.000 1.520 180 R CB -0.025 30.331 30.300 0.093 0.000 1.403 180 R HN 0.243 nan 8.270 nan 0.000 0.831 181 R N 1.575 121.895 120.500 -0.301 0.000 2.117 181 R HA -0.137 4.204 4.340 0.000 0.000 0.243 181 R C -0.845 175.230 176.300 -0.375 0.000 1.143 181 R CA 1.543 57.257 56.100 -0.644 0.000 0.968 181 R CB -0.521 29.418 30.300 -0.602 0.000 0.863 181 R HN 0.241 nan 8.270 nan 0.000 0.444 182 P HA -0.086 nan 4.420 nan 0.000 0.218 182 P C 0.297 177.541 177.300 -0.095 0.000 1.149 182 P CA 1.208 64.235 63.100 -0.122 0.000 0.817 182 P CB -0.005 31.663 31.700 -0.053 0.000 0.785 183 D N -1.912 118.447 120.400 -0.067 0.000 2.117 183 D HA -0.182 4.458 4.640 0.000 0.000 0.198 183 D C 1.818 178.021 176.300 -0.162 0.000 0.982 183 D CA 1.110 55.130 54.000 0.033 0.000 0.828 183 D CB -0.953 40.006 40.800 0.265 0.000 0.967 183 D HN 0.206 nan 8.370 nan 0.000 0.464 184 Y N 1.347 121.159 120.300 -0.813 0.000 2.200 184 Y HA -0.114 4.437 4.550 0.000 0.000 0.290 184 Y C 2.070 177.693 175.900 -0.461 0.000 1.137 184 Y CA 1.177 58.563 58.100 -1.189 0.000 1.163 184 Y CB -0.406 37.227 38.460 -1.379 0.000 0.988 184 Y HN -0.095 nan 8.280 nan 0.000 0.518 185 I N 0.283 120.563 120.570 -0.484 0.000 2.286 185 I HA -0.301 3.869 4.170 0.000 0.000 0.248 185 I C 2.249 178.203 176.117 -0.273 0.000 1.115 185 I CA 1.598 62.638 61.300 -0.433 0.000 1.392 185 I CB -0.364 37.475 38.000 -0.268 0.000 1.065 185 I HN 0.179 nan 8.210 nan 0.000 0.418 186 K N 0.256 120.606 120.400 -0.083 0.000 2.103 186 K HA -0.188 4.132 4.320 0.000 0.000 0.204 186 K C 2.029 178.687 176.600 0.097 0.000 1.052 186 K CA 1.051 57.409 56.287 0.118 0.000 0.945 186 K CB -0.065 32.524 32.500 0.147 0.000 0.722 186 K HN 0.052 nan 8.250 nan 0.000 0.443 187 E N 0.634 120.864 120.200 0.050 0.000 2.204 187 E HA -0.149 4.201 4.350 0.000 0.000 0.194 187 E C 1.464 178.035 176.600 -0.048 0.000 0.989 187 E CA 0.660 57.137 56.400 0.128 0.000 0.824 187 E CB -0.194 29.729 29.700 0.370 0.000 0.756 187 E HN 0.220 nan 8.360 nan 0.000 0.477 188 F N -0.730 119.018 119.950 -0.337 0.000 2.202 188 F HA -0.163 4.364 4.527 0.000 0.000 0.301 188 F C 1.298 176.762 175.800 -0.560 0.000 1.082 188 F CA 1.469 59.148 58.000 -0.534 0.000 1.313 188 F CB -0.498 38.105 39.000 -0.662 0.000 1.024 188 F HN 0.109 nan 8.300 nan 0.000 0.495 189 W N 0.546 121.631 121.300 -0.357 0.000 2.421 189 W HA -0.172 4.489 4.660 0.000 0.000 0.270 189 W C 2.030 178.313 176.519 -0.394 0.000 1.233 189 W CA 0.589 57.707 57.345 -0.379 0.000 1.226 189 W CB -0.580 28.801 29.460 -0.132 0.000 1.121 189 W HN -0.037 nan 8.180 nan 0.000 0.579 190 N N 0.083 118.607 118.700 -0.294 0.000 2.409 190 N HA -0.085 4.655 4.740 0.000 0.000 0.179 190 N C 1.505 176.674 175.510 -0.569 0.000 1.032 190 N CA 1.662 54.419 53.050 -0.489 0.000 0.898 190 N CB -0.251 37.621 38.487 -1.025 0.000 0.971 190 N HN 0.224 nan 8.380 nan 0.000 0.441 191 V N -2.517 116.990 119.914 -0.680 0.000 3.276 191 V HA 0.317 4.437 4.120 0.000 0.000 0.319 191 V C 0.480 176.143 176.094 -0.718 0.000 1.427 191 V CA -0.379 61.525 62.300 -0.660 0.000 1.102 191 V CB -0.102 31.269 31.823 -0.753 0.000 1.020 191 V HN -0.260 nan 8.190 nan 0.000 0.456 192 V N 2.935 122.292 119.914 -0.929 0.000 2.521 192 V HA 0.221 4.341 4.120 0.000 0.000 0.286 192 V C 0.617 176.196 176.094 -0.858 0.000 1.034 192 V CA 0.172 61.818 62.300 -1.091 0.000 1.045 192 V CB 0.715 31.615 31.823 -1.539 0.000 0.974 192 V HN 0.595 nan 8.190 nan 0.000 0.480 193 N N 4.035 122.385 118.700 -0.582 0.000 2.439 193 N HA 0.118 4.858 4.740 0.000 0.000 0.243 193 N C 0.479 175.802 175.510 -0.310 0.000 1.088 193 N CA -0.131 52.720 53.050 -0.333 0.000 0.940 193 N CB 0.366 38.760 38.487 -0.155 0.000 1.180 193 N HN 0.702 nan 8.380 nan 0.000 0.505 194 W N 1.794 123.055 121.300 -0.065 0.000 2.467 194 W HA -0.037 4.623 4.660 0.000 0.000 0.275 194 W C 1.442 177.951 176.519 -0.015 0.000 1.239 194 W CA -0.191 57.126 57.345 -0.046 0.000 1.266 194 W CB 0.366 29.788 29.460 -0.062 0.000 1.112 194 W HN 0.439 nan 8.180 nan 0.000 0.576 195 D N 0.236 120.744 120.400 0.180 0.000 2.117 195 D HA -0.198 4.442 4.640 0.000 0.000 0.198 195 D C 1.813 178.184 176.300 0.117 0.000 0.982 195 D CA 1.561 55.638 54.000 0.129 0.000 0.828 195 D CB -0.495 40.358 40.800 0.088 0.000 0.967 195 D HN 0.148 nan 8.370 nan 0.000 0.464 196 E N 0.806 121.057 120.200 0.086 0.000 2.106 196 E HA -0.036 4.314 4.350 0.000 0.000 0.192 196 E C 1.865 178.533 176.600 0.114 0.000 0.984 196 E CA 1.174 57.625 56.400 0.085 0.000 0.806 196 E CB -0.240 29.494 29.700 0.055 0.000 0.750 196 E HN 0.151 nan 8.360 nan 0.000 0.458 197 A N 0.684 123.574 122.820 0.116 0.000 1.898 197 A HA -0.014 4.306 4.320 0.000 0.000 0.216 197 A C 2.413 180.140 177.584 0.238 0.000 1.181 197 A CA 1.877 54.014 52.037 0.166 0.000 0.620 197 A CB -0.918 18.189 19.000 0.179 0.000 0.819 197 A HN 0.369 nan 8.150 nan 0.000 0.442 198 A N -0.137 122.821 122.820 0.231 0.000 1.898 198 A HA 0.198 4.518 4.320 0.000 0.000 0.216 198 A C 2.487 180.224 177.584 0.256 0.000 1.181 198 A CA 1.936 54.117 52.037 0.240 0.000 0.620 198 A CB -0.956 18.150 19.000 0.177 0.000 0.819 198 A HN 1.016 nan 8.150 nan 0.000 0.442 199 A N -0.071 122.864 122.820 0.191 0.000 1.902 199 A HA -0.166 4.154 4.320 0.000 0.000 0.217 199 A C 2.249 179.944 177.584 0.184 0.000 1.181 199 A CA 1.542 53.674 52.037 0.158 0.000 0.623 199 A CB -0.437 18.637 19.000 0.124 0.000 0.818 199 A HN 0.555 nan 8.150 nan 0.000 0.443 200 R N -2.162 118.478 120.500 0.233 0.000 2.090 200 R HA -0.035 4.305 4.340 0.000 0.000 0.228 200 R C 1.962 178.500 176.300 0.397 0.000 1.110 200 R CA 1.350 57.641 56.100 0.318 0.000 0.973 200 R CB -0.415 30.047 30.300 0.270 0.000 0.869 200 R HN 0.584 nan 8.270 nan 0.000 0.440 201 F N 1.516 121.590 119.950 0.206 0.000 2.186 201 F HA -0.060 4.467 4.527 0.000 0.000 0.299 201 F C 2.186 178.052 175.800 0.111 0.000 1.090 201 F CA 1.121 59.225 58.000 0.174 0.000 1.307 201 F CB -0.252 38.826 39.000 0.131 0.000 1.019 201 F HN -0.050 nan 8.300 nan 0.000 0.489 202 A N 0.223 123.072 122.820 0.047 0.000 1.930 202 A HA 0.041 4.361 4.320 0.000 0.000 0.217 202 A C 2.385 179.908 177.584 -0.101 0.000 1.175 202 A CA 1.530 53.528 52.037 -0.066 0.000 0.627 202 A CB -1.438 17.592 19.000 0.050 0.000 0.815 202 A HN 0.455 nan 8.150 nan 0.000 0.443 203 A N -1.365 121.437 122.820 -0.029 0.000 1.897 203 A HA 0.053 4.373 4.320 0.000 0.000 0.215 203 A C 1.475 178.950 177.584 -0.182 0.000 1.181 203 A CA 1.779 53.779 52.037 -0.062 0.000 0.620 203 A CB -0.293 18.714 19.000 0.013 0.000 0.821 203 A HN 0.518 nan 8.150 nan 0.000 0.443 204 K N -3.092 117.167 120.400 -0.234 0.000 3.572 204 K HA -0.222 4.098 4.320 0.000 0.000 0.306 204 K C 0.008 175.991 176.600 -1.027 0.000 1.286 204 K CA 1.885 57.894 56.287 -0.464 0.000 1.010 204 K CB -1.011 31.293 32.500 -0.325 0.000 1.268 204 K HN 0.501 nan 8.250 nan 0.000 0.438 205 K N 0.000 119.831 120.400 -0.948 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.772 56.287 -0.858 0.000 0.838 205 K CB 0.000 32.273 32.500 -0.379 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543