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 1en4_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 VSTANHDSPL 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 0.000 174.515 174.600 -0.141 0.000 1.055 1 S CA 0.000 58.072 58.200 -0.214 0.000 1.107 1 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 2 Y N 1.090 121.394 120.300 0.006 0.000 2.299 2 Y HA 0.640 5.191 4.550 0.002 0.000 0.326 2 Y C 1.145 177.011 175.900 -0.057 0.000 1.164 2 Y CA -0.490 57.607 58.100 -0.005 0.000 1.234 2 Y CB 1.195 39.590 38.460 -0.109 0.000 1.219 2 Y HN 0.744 nan 8.280 nan 0.000 0.497 3 T N 4.116 118.772 114.554 0.170 0.000 2.859 3 T HA 0.325 4.676 4.350 0.001 0.000 0.281 3 T C -0.726 173.996 174.700 0.036 0.000 1.005 3 T CA -0.690 61.453 62.100 0.072 0.000 1.025 3 T CB 0.913 69.832 68.868 0.085 0.000 0.977 3 T HN 0.418 nan 8.240 nan 0.000 0.458 4 L N 7.001 128.195 121.223 -0.049 0.000 2.433 4 L HA 0.335 4.676 4.340 0.001 0.000 0.275 4 L C -1.921 174.962 176.870 0.023 0.000 1.128 4 L CA -1.334 53.432 54.840 -0.122 0.000 0.875 4 L CB -0.058 41.873 42.059 -0.215 0.000 1.171 4 L HN 0.365 nan 8.230 nan 0.000 0.463 5 P HA 0.173 nan 4.420 nan 0.000 0.275 5 P C -0.964 176.440 177.300 0.172 0.000 1.228 5 P CA -0.419 62.787 63.100 0.177 0.000 0.786 5 P CB 0.908 32.770 31.700 0.270 0.000 0.927 6 S N 2.445 118.178 115.700 0.054 0.000 2.632 6 S HA 0.387 4.858 4.470 0.001 0.000 0.271 6 S C 0.492 174.933 174.600 -0.265 0.000 1.260 6 S CA -0.905 57.263 58.200 -0.052 0.000 1.010 6 S CB 0.350 63.512 63.200 -0.064 0.000 0.965 6 S HN 0.335 nan 8.310 nan 0.000 0.534 7 L N 1.992 122.868 121.223 -0.578 0.000 2.439 7 L HA 0.302 4.643 4.340 0.001 0.000 0.269 7 L C -1.147 175.324 176.870 -0.663 0.000 1.179 7 L CA -1.667 52.699 54.840 -0.790 0.000 0.828 7 L CB 0.391 41.799 42.059 -1.085 0.000 1.106 7 L HN 0.635 nan 8.230 nan 0.000 0.467 8 P HA 0.056 nan 4.420 nan 0.000 0.255 8 P C -1.240 175.822 177.300 -0.397 0.000 1.357 8 P CA 0.434 63.254 63.100 -0.467 0.000 0.839 8 P CB -0.009 31.532 31.700 -0.266 0.000 1.356 9 Y N -3.516 116.688 120.300 -0.159 0.000 2.750 9 Y HA 0.676 5.227 4.550 0.003 0.000 0.335 9 Y C -0.655 175.099 175.900 -0.243 0.000 1.252 9 Y CA -2.588 55.423 58.100 -0.149 0.000 1.064 9 Y CB -0.094 38.309 38.460 -0.095 0.000 1.321 9 Y HN -0.072 nan 8.280 nan 0.000 0.451 10 A N 0.141 123.005 122.820 0.074 0.000 2.346 10 A HA 0.349 4.670 4.320 0.001 0.000 0.252 10 A C -0.118 177.470 177.584 0.006 0.000 1.089 10 A CA -0.263 51.737 52.037 -0.062 0.000 0.797 10 A CB -0.269 18.733 19.000 0.003 0.000 1.047 10 A HN 0.811 nan 8.150 nan 0.000 0.494 11 Y N 0.192 120.552 120.300 0.099 0.000 2.403 11 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 11 Y C 1.696 177.658 175.900 0.103 0.000 1.143 11 Y CA 1.844 60.007 58.100 0.104 0.000 1.257 11 Y CB -0.079 38.422 38.460 0.068 0.000 0.984 11 Y HN 0.759 nan 8.280 nan 0.000 0.550 12 D N -1.557 118.958 120.400 0.192 0.000 2.368 12 D HA 0.166 4.806 4.640 0.001 0.000 0.218 12 D C 1.637 177.970 176.300 0.056 0.000 1.112 12 D CA 0.564 54.638 54.000 0.123 0.000 0.834 12 D CB -0.399 40.459 40.800 0.096 0.000 0.953 12 D HN 0.143 nan 8.370 nan 0.000 0.505 13 A N 0.398 123.233 122.820 0.024 0.000 2.172 13 A HA 0.067 4.388 4.320 0.001 0.000 0.216 13 A C 1.975 179.477 177.584 -0.138 0.000 1.154 13 A CA 0.524 52.522 52.037 -0.066 0.000 0.701 13 A CB -0.473 18.473 19.000 -0.090 0.000 0.789 13 A HN 0.347 nan 8.150 nan 0.000 0.465 14 L N -0.414 120.748 121.223 -0.102 0.000 2.640 14 L HA 0.134 4.475 4.340 0.001 0.000 0.230 14 L C 0.164 177.051 176.870 0.028 0.000 1.123 14 L CA -0.364 54.429 54.840 -0.078 0.000 0.900 14 L CB -0.075 41.936 42.059 -0.081 0.000 1.146 14 L HN 0.216 nan 8.230 nan 0.000 0.484 15 E N 2.191 122.400 120.200 0.016 0.000 2.418 15 E HA 0.021 4.372 4.350 0.001 0.000 0.261 15 E C -1.630 174.865 176.600 -0.175 0.000 1.070 15 E CA -1.094 55.291 56.400 -0.024 0.000 0.931 15 E CB 0.592 30.288 29.700 -0.005 0.000 0.954 15 E HN -0.010 nan 8.360 nan 0.000 0.439 16 P HA 0.058 nan 4.420 nan 0.000 0.258 16 P C 0.399 177.596 177.300 -0.171 0.000 1.416 16 P CA 0.394 63.361 63.100 -0.221 0.000 0.927 16 P CB 0.273 31.852 31.700 -0.203 0.000 1.444 17 H N -0.343 118.808 119.070 0.134 0.000 2.287 17 H HA 0.138 4.696 4.556 0.003 0.000 0.309 17 H C 0.354 176.027 175.328 0.574 0.000 1.059 17 H CA 0.711 56.906 56.048 0.245 0.000 1.357 17 H CB -0.468 29.314 29.762 0.033 0.000 1.409 17 H HN 0.099 nan 8.280 nan 0.000 0.515 18 F N 3.356 123.501 119.950 0.324 0.000 2.427 18 F HA 0.154 4.681 4.527 -0.000 0.000 0.346 18 F C 0.464 176.397 175.800 0.222 0.000 1.120 18 F CA -2.132 56.077 58.000 0.347 0.000 1.033 18 F CB 0.777 39.988 39.000 0.351 0.000 1.126 18 F HN 0.126 nan 8.300 nan 0.000 0.462 19 D N 2.866 123.468 120.400 0.337 0.000 2.414 19 D HA -0.002 4.638 4.640 0.001 0.000 0.242 19 D C 0.882 177.306 176.300 0.207 0.000 1.129 19 D CA -0.245 53.868 54.000 0.188 0.000 0.885 19 D CB 1.416 42.264 40.800 0.081 0.000 1.198 19 D HN 0.635 nan 8.370 nan 0.000 0.437 20 K N 1.505 122.000 120.400 0.158 0.000 2.063 20 K HA -0.280 4.041 4.320 0.001 0.000 0.208 20 K C 1.973 178.643 176.600 0.117 0.000 1.048 20 K CA 1.283 57.669 56.287 0.165 0.000 0.928 20 K CB -0.006 32.570 32.500 0.127 0.000 0.713 20 K HN 0.569 nan 8.250 nan 0.000 0.442 21 Q N -0.134 119.711 119.800 0.075 0.000 2.096 21 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 21 Q C 1.649 177.684 176.000 0.059 0.000 0.982 21 Q CA 2.221 58.045 55.803 0.035 0.000 0.850 21 Q CB -0.026 28.726 28.738 0.023 0.000 0.901 21 Q HN 0.343 nan 8.270 nan 0.000 0.422 22 T N 0.916 115.539 114.554 0.116 0.000 2.777 22 T HA -0.116 4.235 4.350 0.001 0.000 0.266 22 T C 1.818 176.688 174.700 0.283 0.000 1.040 22 T CA 1.263 63.466 62.100 0.170 0.000 1.141 22 T CB -0.078 68.888 68.868 0.164 0.000 0.868 22 T HN 0.257 nan 8.240 nan 0.000 0.444 23 M N 1.209 121.001 119.600 0.320 0.000 2.106 23 M HA -0.104 4.377 4.480 0.001 0.000 0.259 23 M C 2.263 178.693 176.300 0.217 0.000 1.068 23 M CA 1.514 57.059 55.300 0.407 0.000 1.100 23 M CB -1.104 31.768 32.600 0.452 0.000 1.351 23 M HN 0.378 nan 8.290 nan 0.000 0.404 24 E N 0.323 120.463 120.200 -0.100 0.000 2.047 24 E HA -0.138 4.213 4.350 0.001 0.000 0.191 24 E C 2.080 178.570 176.600 -0.182 0.000 0.987 24 E CA 0.959 57.020 56.400 -0.564 0.000 0.799 24 E CB 0.044 29.343 29.700 -0.668 0.000 0.752 24 E HN 0.464 nan 8.360 nan 0.000 0.449 25 I N 0.035 120.590 120.570 -0.025 0.000 2.202 25 I HA -0.269 3.901 4.170 0.001 0.000 0.242 25 I C 2.539 178.766 176.117 0.183 0.000 1.091 25 I CA 1.287 62.599 61.300 0.020 0.000 1.368 25 I CB -0.468 37.556 38.000 0.039 0.000 1.058 25 I HN 0.289 nan 8.210 nan 0.000 0.410 26 H N -0.335 118.887 119.070 0.253 0.000 2.352 26 H HA -0.265 4.292 4.556 0.001 0.000 0.299 26 H C 2.423 178.061 175.328 0.517 0.000 1.097 26 H CA 1.893 58.215 56.048 0.457 0.000 1.311 26 H CB 0.112 30.262 29.762 0.646 0.000 1.377 26 H HN 0.403 nan 8.280 nan 0.000 0.504 27 H N -0.540 118.722 119.070 0.320 0.000 2.306 27 H HA -0.086 4.470 4.556 0.001 0.000 0.307 27 H C 2.304 177.685 175.328 0.089 0.000 1.061 27 H CA 1.748 57.890 56.048 0.158 0.000 1.359 27 H CB 0.053 29.713 29.762 -0.169 0.000 1.407 27 H HN 0.480 nan 8.280 nan 0.000 0.517 28 T N -1.261 113.203 114.554 -0.150 0.000 3.035 28 T HA 0.013 4.364 4.350 0.001 0.000 0.268 28 T C 1.569 176.141 174.700 -0.214 0.000 1.109 28 T CA 0.492 62.438 62.100 -0.256 0.000 1.119 28 T CB 0.218 68.984 68.868 -0.170 0.000 0.900 28 T HN 0.135 nan 8.240 nan 0.000 0.503 29 K N 0.117 120.402 120.400 -0.191 0.000 2.267 29 K HA 0.236 4.557 4.320 0.001 0.000 0.213 29 K C 2.360 178.727 176.600 -0.388 0.000 1.060 29 K CA 0.639 56.750 56.287 -0.295 0.000 0.935 29 K CB -0.718 31.558 32.500 -0.373 0.000 1.096 29 K HN 0.359 nan 8.250 nan 0.000 0.468 30 H N 0.613 119.531 119.070 -0.254 0.000 2.270 30 H HA -0.088 4.468 4.556 0.001 0.000 0.299 30 H C 2.215 177.056 175.328 -0.811 0.000 1.077 30 H CA 1.753 57.482 56.048 -0.530 0.000 1.294 30 H CB -0.375 29.161 29.762 -0.377 0.000 1.371 30 H HN 0.430 nan 8.280 nan 0.000 0.491 31 H N 0.358 119.246 119.070 -0.302 0.000 2.353 31 H HA -0.171 4.385 4.556 0.001 0.000 0.300 31 H C 2.513 177.719 175.328 -0.204 0.000 1.090 31 H CA 1.265 57.208 56.048 -0.176 0.000 1.327 31 H CB 0.421 30.336 29.762 0.254 0.000 1.383 31 H HN 0.196 nan 8.280 nan 0.000 0.508 32 Q N 0.236 119.937 119.800 -0.166 0.000 2.096 32 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 32 Q C 2.200 178.089 176.000 -0.185 0.000 0.982 32 Q CA 2.427 58.102 55.803 -0.214 0.000 0.850 32 Q CB -0.412 28.188 28.738 -0.229 0.000 0.901 32 Q HN 0.345 nan 8.270 nan 0.000 0.422 33 T N -0.007 114.375 114.554 -0.287 0.000 2.746 33 T HA -0.135 4.215 4.350 0.001 0.000 0.267 33 T C 1.121 175.760 174.700 -0.102 0.000 1.039 33 T CA 1.498 63.453 62.100 -0.241 0.000 1.142 33 T CB -0.406 68.265 68.868 -0.329 0.000 0.866 33 T HN 0.358 nan 8.240 nan 0.000 0.444 34 Y N 0.993 121.326 120.300 0.056 0.000 2.224 34 Y HA -0.027 4.524 4.550 0.001 0.000 0.289 34 Y C 2.560 178.503 175.900 0.071 0.000 1.146 34 Y CA -0.469 57.678 58.100 0.079 0.000 1.182 34 Y CB -1.412 37.084 38.460 0.060 0.000 0.983 34 Y HN 0.025 nan 8.280 nan 0.000 0.524 35 V N 0.644 120.645 119.914 0.144 0.000 2.295 35 V HA -0.292 3.829 4.120 0.001 0.000 0.246 35 V C 2.072 178.188 176.094 0.036 0.000 1.049 35 V CA 2.009 64.307 62.300 -0.003 0.000 1.024 35 V CB -0.607 31.120 31.823 -0.160 0.000 0.648 35 V HN 0.408 nan 8.190 nan 0.000 0.447 36 N N 0.816 119.523 118.700 0.011 0.000 2.084 36 N HA -0.144 4.597 4.740 0.001 0.000 0.190 36 N C 1.675 177.214 175.510 0.047 0.000 1.030 36 N CA 1.523 54.579 53.050 0.010 0.000 0.849 36 N CB -0.627 37.849 38.487 -0.019 0.000 1.012 36 N HN 0.458 nan 8.380 nan 0.000 0.423 37 N N 0.935 119.684 118.700 0.083 0.000 2.188 37 N HA -0.039 4.702 4.740 0.001 0.000 0.184 37 N C 1.609 177.188 175.510 0.116 0.000 1.018 37 N CA 1.047 54.158 53.050 0.102 0.000 0.858 37 N CB -0.336 38.236 38.487 0.143 0.000 0.989 37 N HN 0.243 nan 8.380 nan 0.000 0.426 38 A N 1.540 124.454 122.820 0.157 0.000 1.873 38 A HA -0.100 4.221 4.320 0.001 0.000 0.215 38 A C 2.074 179.740 177.584 0.138 0.000 1.186 38 A CA 1.208 53.363 52.037 0.196 0.000 0.616 38 A CB -0.468 18.728 19.000 0.326 0.000 0.823 38 A HN 0.198 nan 8.150 nan 0.000 0.442 39 N N 0.568 119.328 118.700 0.100 0.000 2.104 39 N HA -0.135 4.606 4.740 0.001 0.000 0.190 39 N C 1.890 177.401 175.510 0.002 0.000 1.024 39 N CA 1.629 54.679 53.050 0.001 0.000 0.853 39 N CB -0.597 37.882 38.487 -0.013 0.000 1.008 39 N HN 0.466 nan 8.380 nan 0.000 0.424 40 A N 0.856 123.690 122.820 0.024 0.000 1.902 40 A HA 0.004 4.325 4.320 0.001 0.000 0.217 40 A C 2.332 179.931 177.584 0.025 0.000 1.181 40 A CA 1.965 54.014 52.037 0.020 0.000 0.623 40 A CB -0.777 18.238 19.000 0.026 0.000 0.818 40 A HN 0.328 nan 8.150 nan 0.000 0.443 41 A N -0.640 122.204 122.820 0.040 0.000 1.969 41 A HA 0.094 4.414 4.320 0.001 0.000 0.218 41 A C 1.976 179.580 177.584 0.034 0.000 1.169 41 A CA 1.276 53.337 52.037 0.040 0.000 0.635 41 A CB -0.434 18.598 19.000 0.053 0.000 0.810 41 A HN 0.461 nan 8.150 nan 0.000 0.445 42 L N -0.781 120.457 121.223 0.026 0.000 2.558 42 L HA -0.004 4.337 4.340 0.001 0.000 0.225 42 L C 2.214 179.090 176.870 0.010 0.000 1.128 42 L CA 0.593 55.446 54.840 0.020 0.000 0.868 42 L CB -0.262 41.782 42.059 -0.026 0.000 1.006 42 L HN 0.559 nan 8.230 nan 0.000 0.454 43 E N 0.983 121.185 120.200 0.003 0.000 2.086 43 E HA -0.286 4.065 4.350 0.001 0.000 0.200 43 E C 1.925 178.533 176.600 0.013 0.000 1.012 43 E CA 1.938 58.338 56.400 -0.000 0.000 0.812 43 E CB 0.109 29.810 29.700 0.002 0.000 0.743 43 E HN 0.507 nan 8.360 nan 0.000 0.453 44 S N -0.616 115.100 115.700 0.026 0.000 2.593 44 S HA 0.072 4.543 4.470 0.001 0.000 0.217 44 S C 0.447 175.081 174.600 0.057 0.000 0.966 44 S CA -0.190 58.030 58.200 0.034 0.000 0.914 44 S CB 0.296 63.517 63.200 0.034 0.000 0.776 44 S HN 0.106 nan 8.310 nan 0.000 0.523 45 L N 1.588 122.858 121.223 0.078 0.000 2.679 45 L HA 0.481 4.822 4.340 0.001 0.000 0.238 45 L C -2.066 174.864 176.870 0.101 0.000 1.330 45 L CA -1.892 53.033 54.840 0.142 0.000 0.935 45 L CB 1.072 43.290 42.059 0.265 0.000 1.243 45 L HN -0.051 nan 8.230 nan 0.000 0.484 46 P HA -0.234 nan 4.420 nan 0.000 0.216 46 P C 1.447 178.730 177.300 -0.029 0.000 1.154 46 P CA 1.383 64.481 63.100 -0.002 0.000 0.865 46 P CB 0.261 31.953 31.700 -0.013 0.000 0.789 47 E N -0.576 119.575 120.200 -0.082 0.000 2.085 47 E HA -0.211 4.140 4.350 0.001 0.000 0.194 47 E C 1.739 178.184 176.600 -0.259 0.000 0.994 47 E CA 1.627 57.894 56.400 -0.222 0.000 0.801 47 E CB -1.444 28.023 29.700 -0.387 0.000 0.743 47 E HN 0.276 nan 8.360 nan 0.000 0.453 48 F N 1.381 121.336 119.950 0.008 0.000 2.473 48 F HA 0.297 4.825 4.527 0.001 0.000 0.294 48 F C 2.669 178.473 175.800 0.005 0.000 1.103 48 F CA 0.596 58.608 58.000 0.021 0.000 1.442 48 F CB -0.436 38.583 39.000 0.031 0.000 1.097 48 F HN 0.095 nan 8.300 nan 0.000 0.547 49 A N 0.212 123.106 122.820 0.123 0.000 2.070 49 A HA -0.155 4.166 4.320 0.001 0.000 0.220 49 A C 1.936 179.496 177.584 -0.040 0.000 1.159 49 A CA 1.579 53.605 52.037 -0.019 0.000 0.656 49 A CB -0.619 18.350 19.000 -0.052 0.000 0.800 49 A HN 0.327 nan 8.150 nan 0.000 0.453 50 N N -0.104 118.601 118.700 0.009 0.000 2.416 50 N HA 0.071 4.812 4.740 0.001 0.000 0.177 50 N C 0.448 175.998 175.510 0.067 0.000 1.036 50 N CA 0.267 53.327 53.050 0.017 0.000 0.901 50 N CB -0.219 38.268 38.487 -0.001 0.000 0.976 50 N HN 0.447 nan 8.380 nan 0.000 0.444 51 L N 1.991 123.280 121.223 0.109 0.000 2.439 51 L HA 0.207 4.548 4.340 0.001 0.000 0.269 51 L C -1.986 175.023 176.870 0.230 0.000 1.179 51 L CA -1.507 53.425 54.840 0.153 0.000 0.828 51 L CB -0.135 42.034 42.059 0.184 0.000 1.106 51 L HN -0.197 nan 8.230 nan 0.000 0.467 52 P HA -0.023 nan 4.420 nan 0.000 0.271 52 P C 0.672 178.102 177.300 0.216 0.000 1.218 52 P CA -0.246 62.981 63.100 0.212 0.000 0.780 52 P CB 0.962 32.738 31.700 0.126 0.000 0.901 53 V N 2.417 122.418 119.914 0.144 0.000 2.392 53 V HA -0.284 3.837 4.120 0.001 0.000 0.249 53 V C 1.586 177.666 176.094 -0.025 0.000 1.059 53 V CA 2.184 64.461 62.300 -0.038 0.000 1.051 53 V CB -0.909 30.643 31.823 -0.452 0.000 0.658 53 V HN 0.512 nan 8.190 nan 0.000 0.455 54 E N -0.077 120.105 120.200 -0.031 0.000 2.204 54 E HA -0.221 4.129 4.350 0.001 0.000 0.195 54 E C 2.120 178.733 176.600 0.021 0.000 0.990 54 E CA 1.538 57.924 56.400 -0.023 0.000 0.821 54 E CB -0.166 29.535 29.700 0.001 0.000 0.750 54 E HN 0.800 nan 8.360 nan 0.000 0.477 55 E N -0.171 120.065 120.200 0.060 0.000 2.140 55 E HA -0.074 4.277 4.350 0.001 0.000 0.191 55 E C 1.879 178.537 176.600 0.097 0.000 0.973 55 E CA 0.144 56.590 56.400 0.077 0.000 0.829 55 E CB 0.052 29.807 29.700 0.091 0.000 0.781 55 E HN 0.176 nan 8.360 nan 0.000 0.466 56 L N 1.928 123.230 121.223 0.131 0.000 2.012 56 L HA -0.170 4.171 4.340 0.001 0.000 0.210 56 L C 2.257 179.169 176.870 0.071 0.000 1.073 56 L CA 1.751 56.682 54.840 0.152 0.000 0.748 56 L CB -0.484 41.706 42.059 0.220 0.000 0.891 56 L HN 0.363 nan 8.230 nan 0.000 0.431 57 I N -3.010 117.580 120.570 0.034 0.000 3.083 57 I HA -0.096 4.075 4.170 0.001 0.000 0.273 57 I C 1.696 177.806 176.117 -0.011 0.000 1.297 57 I CA 1.269 62.565 61.300 -0.007 0.000 1.452 57 I CB -1.192 36.781 38.000 -0.045 0.000 1.078 57 I HN 0.446 nan 8.210 nan 0.000 0.484 58 T N -2.207 112.354 114.554 0.012 0.000 3.107 58 T HA 0.211 4.562 4.350 0.001 0.000 0.249 58 T C 1.044 175.760 174.700 0.027 0.000 1.096 58 T CA -0.081 62.026 62.100 0.012 0.000 1.012 58 T CB -0.124 68.757 68.868 0.023 0.000 0.977 58 T HN 0.478 nan 8.240 nan 0.000 0.527 59 K N 0.582 121.004 120.400 0.036 0.000 2.676 59 K HA 0.437 4.758 4.320 0.001 0.000 0.205 59 K C 0.941 177.529 176.600 -0.020 0.000 1.084 59 K CA -0.180 56.136 56.287 0.049 0.000 1.057 59 K CB 0.387 32.974 32.500 0.145 0.000 0.791 59 K HN 0.205 nan 8.250 nan 0.000 0.484 60 L N 0.827 122.025 121.223 -0.041 0.000 2.187 60 L HA -0.212 4.129 4.340 0.001 0.000 0.213 60 L C 1.374 178.199 176.870 -0.074 0.000 1.100 60 L CA 1.178 55.971 54.840 -0.079 0.000 0.765 60 L CB -0.254 41.777 42.059 -0.046 0.000 0.904 60 L HN 0.300 nan 8.230 nan 0.000 0.437 61 D N -0.148 120.233 120.400 -0.032 0.000 2.269 61 D HA -0.150 4.491 4.640 0.001 0.000 0.208 61 D C 1.918 178.214 176.300 -0.006 0.000 0.963 61 D CA 0.961 54.953 54.000 -0.014 0.000 0.864 61 D CB 0.014 40.817 40.800 0.005 0.000 0.936 61 D HN 0.524 nan 8.370 nan 0.000 0.505 62 Q N -0.008 119.793 119.800 0.002 0.000 2.403 62 Q HA 0.144 4.485 4.340 0.001 0.000 0.203 62 Q C 0.531 176.532 176.000 0.003 0.000 0.932 62 Q CA 0.051 55.897 55.803 0.072 0.000 0.945 62 Q CB 0.616 29.485 28.738 0.219 0.000 1.045 62 Q HN 0.250 nan 8.270 nan 0.000 0.511 63 L N 1.421 122.534 121.223 -0.183 0.000 2.421 63 L HA 0.321 4.662 4.340 0.001 0.000 0.263 63 L C -2.053 174.764 176.870 -0.089 0.000 1.122 63 L CA -2.300 52.372 54.840 -0.279 0.000 0.804 63 L CB 0.164 42.005 42.059 -0.364 0.000 1.150 63 L HN -0.162 nan 8.230 nan 0.000 0.457 64 P HA -0.007 nan 4.420 nan 0.000 0.266 64 P C 0.131 177.422 177.300 -0.015 0.000 1.195 64 P CA 0.010 63.108 63.100 -0.002 0.000 0.768 64 P CB 0.812 32.522 31.700 0.016 0.000 0.838 65 A N 3.555 126.373 122.820 -0.002 0.000 1.958 65 A HA -0.230 4.091 4.320 0.001 0.000 0.221 65 A C 1.623 179.206 177.584 -0.001 0.000 1.178 65 A CA 2.135 54.171 52.037 -0.002 0.000 0.642 65 A CB -1.061 17.942 19.000 0.005 0.000 0.816 65 A HN 0.706 nan 8.150 nan 0.000 0.453 66 D N -1.870 118.532 120.400 0.003 0.000 2.349 66 D HA -0.037 4.604 4.640 0.001 0.000 0.224 66 D C 1.030 177.333 176.300 0.005 0.000 1.029 66 D CA 0.559 54.564 54.000 0.007 0.000 0.879 66 D CB -0.021 40.787 40.800 0.012 0.000 0.906 66 D HN 0.271 nan 8.370 nan 0.000 0.528 67 K N 0.373 120.768 120.400 -0.008 0.000 2.412 67 K HA 0.098 4.419 4.320 0.001 0.000 0.202 67 K C 1.759 178.343 176.600 -0.026 0.000 1.102 67 K CA -0.151 56.127 56.287 -0.014 0.000 1.027 67 K CB 0.785 33.268 32.500 -0.029 0.000 0.931 67 K HN 0.110 nan 8.250 nan 0.000 0.557 68 K N 1.134 121.515 120.400 -0.032 0.000 2.009 68 K HA -0.107 4.214 4.320 0.001 0.000 0.210 68 K C 1.606 178.202 176.600 -0.007 0.000 1.049 68 K CA 1.952 58.219 56.287 -0.034 0.000 0.929 68 K CB 0.107 32.590 32.500 -0.029 0.000 0.714 68 K HN -0.070 nan 8.250 nan 0.000 0.440 69 T N 0.596 115.155 114.554 0.009 0.000 2.737 69 T HA -0.125 4.226 4.350 0.001 0.000 0.265 69 T C 1.746 176.473 174.700 0.044 0.000 1.038 69 T CA 1.252 63.368 62.100 0.027 0.000 1.144 69 T CB -0.222 68.663 68.868 0.029 0.000 0.866 69 T HN 0.137 nan 8.240 nan 0.000 0.434 70 V N 1.185 121.126 119.914 0.045 0.000 2.392 70 V HA -0.094 4.027 4.120 0.001 0.000 0.249 70 V C 2.184 178.324 176.094 0.076 0.000 1.059 70 V CA 1.613 63.953 62.300 0.066 0.000 1.051 70 V CB -0.470 31.389 31.823 0.060 0.000 0.658 70 V HN 0.477 nan 8.190 nan 0.000 0.455 71 L N -0.296 120.958 121.223 0.052 0.000 2.131 71 L HA -0.052 4.289 4.340 0.001 0.000 0.206 71 L C 2.746 179.648 176.870 0.054 0.000 1.087 71 L CA 1.729 56.605 54.840 0.060 0.000 0.767 71 L CB -0.613 41.460 42.059 0.023 0.000 0.917 71 L HN 0.321 nan 8.230 nan 0.000 0.441 72 R N 0.479 121.001 120.500 0.038 0.000 2.083 72 R HA -0.185 4.155 4.340 0.001 0.000 0.237 72 R C 1.993 178.335 176.300 0.070 0.000 1.137 72 R CA 1.927 58.050 56.100 0.037 0.000 0.951 72 R CB -0.097 30.222 30.300 0.032 0.000 0.851 72 R HN 0.371 nan 8.270 nan 0.000 0.434 73 N N 0.426 119.183 118.700 0.096 0.000 2.171 73 N HA -0.091 4.649 4.740 0.001 0.000 0.184 73 N C 1.231 176.830 175.510 0.148 0.000 1.021 73 N CA 1.226 54.366 53.050 0.149 0.000 0.854 73 N CB -0.324 38.252 38.487 0.149 0.000 0.994 73 N HN 0.356 nan 8.380 nan 0.000 0.426 74 N N 0.522 119.298 118.700 0.127 0.000 2.387 74 N HA 0.085 4.826 4.740 0.001 0.000 0.176 74 N C 1.550 177.129 175.510 0.115 0.000 1.022 74 N CA 0.623 53.759 53.050 0.143 0.000 0.883 74 N CB 0.057 38.669 38.487 0.208 0.000 1.019 74 N HN 0.137 nan 8.380 nan 0.000 0.435 75 A N 1.008 123.892 122.820 0.108 0.000 1.929 75 A HA 0.090 4.411 4.320 0.001 0.000 0.216 75 A C 2.299 179.873 177.584 -0.016 0.000 1.176 75 A CA 1.650 53.744 52.037 0.094 0.000 0.628 75 A CB -0.989 18.083 19.000 0.120 0.000 0.816 75 A HN 0.322 nan 8.150 nan 0.000 0.444 76 G N -0.332 108.447 108.800 -0.036 0.000 2.418 76 G HA2 0.026 3.987 3.960 0.001 0.000 0.217 76 G HA3 0.026 3.987 3.960 0.001 0.000 0.217 76 G C 1.510 176.243 174.900 -0.278 0.000 1.158 76 G CA 1.227 46.261 45.100 -0.109 0.000 0.771 76 G HN 0.660 nan 8.290 nan 0.000 0.545 77 G N -0.020 108.542 108.800 -0.396 0.000 2.418 77 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 77 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 77 G C 1.624 176.335 174.900 -0.316 0.000 1.158 77 G CA 1.415 45.955 45.100 -0.934 0.000 0.771 77 G HN 0.544 nan 8.290 nan 0.000 0.545 78 H N 1.385 120.358 119.070 -0.162 0.000 2.321 78 H HA 0.128 4.685 4.556 0.001 0.000 0.300 78 H C 2.637 177.901 175.328 -0.107 0.000 1.087 78 H CA 1.844 57.894 56.048 0.003 0.000 1.319 78 H CB -0.515 29.257 29.762 0.018 0.000 1.379 78 H HN 0.263 nan 8.280 nan 0.000 0.501 79 A N 0.644 123.258 122.820 -0.343 0.000 1.877 79 A HA -0.211 4.110 4.320 0.001 0.000 0.216 79 A C 2.299 179.662 177.584 -0.367 0.000 1.186 79 A CA 1.755 53.557 52.037 -0.392 0.000 0.620 79 A CB -0.504 18.322 19.000 -0.291 0.000 0.822 79 A HN 0.554 nan 8.150 nan 0.000 0.443 80 N N -0.374 118.038 118.700 -0.481 0.000 2.084 80 N HA -0.131 4.610 4.740 0.001 0.000 0.190 80 N C 1.506 176.606 175.510 -0.684 0.000 1.030 80 N CA 1.865 54.469 53.050 -0.744 0.000 0.849 80 N CB -0.716 36.876 38.487 -1.491 0.000 1.012 80 N HN 0.724 nan 8.380 nan 0.000 0.423 81 H N -0.233 118.463 119.070 -0.624 0.000 2.389 81 H HA 0.152 4.709 4.556 0.001 0.000 0.299 81 H C 2.095 177.024 175.328 -0.664 0.000 1.081 81 H CA 1.313 56.939 56.048 -0.702 0.000 1.345 81 H CB -0.065 29.126 29.762 -0.952 0.000 1.393 81 H HN 0.100 nan 8.280 nan 0.000 0.520 82 S N 0.202 115.786 115.700 -0.193 0.000 2.368 82 S HA -0.139 4.332 4.470 0.001 0.000 0.225 82 S C 2.149 176.770 174.600 0.036 0.000 1.030 82 S CA 1.057 59.316 58.200 0.097 0.000 0.999 82 S CB -0.321 62.873 63.200 -0.010 0.000 0.844 82 S HN 0.340 nan 8.310 nan 0.000 0.459 83 L N 0.107 121.303 121.223 -0.046 0.000 2.056 83 L HA -0.073 4.267 4.340 0.001 0.000 0.207 83 L C 2.166 179.105 176.870 0.115 0.000 1.078 83 L CA 1.354 56.216 54.840 0.037 0.000 0.749 83 L CB -0.296 41.779 42.059 0.027 0.000 0.901 83 L HN 0.251 nan 8.230 nan 0.000 0.433 84 F N 0.073 119.937 119.950 -0.144 0.000 2.069 84 F HA -0.250 4.278 4.527 0.001 0.000 0.298 84 F C 1.926 177.761 175.800 0.057 0.000 1.113 84 F CA 1.713 59.652 58.000 -0.102 0.000 1.214 84 F CB -0.820 37.991 39.000 -0.316 0.000 0.978 84 F HN 0.132 nan 8.300 nan 0.000 0.474 85 W N 0.603 122.027 121.300 0.207 0.000 2.338 85 W HA -0.202 4.459 4.660 0.001 0.000 0.304 85 W C 2.412 178.977 176.519 0.077 0.000 1.212 85 W CA 1.005 58.413 57.345 0.105 0.000 1.264 85 W CB -0.564 28.951 29.460 0.090 0.000 1.142 85 W HN -0.116 nan 8.180 nan 0.000 0.512 86 K N -0.213 120.353 120.400 0.276 0.000 2.288 86 K HA -0.025 4.296 4.320 0.001 0.000 0.201 86 K C 2.064 178.740 176.600 0.128 0.000 1.048 86 K CA 1.043 57.436 56.287 0.176 0.000 0.956 86 K CB -0.478 32.104 32.500 0.137 0.000 0.746 86 K HN 0.202 nan 8.250 nan 0.000 0.461 87 G N 0.734 109.590 108.800 0.093 0.000 3.088 87 G HA2 0.124 4.084 3.960 0.001 0.000 0.212 87 G HA3 0.124 4.084 3.960 0.001 0.000 0.212 87 G C 0.143 174.993 174.900 -0.083 0.000 1.173 87 G CA -0.129 44.982 45.100 0.019 0.000 0.779 87 G HN -0.000 nan 8.290 nan 0.000 0.540 88 L N -0.017 121.183 121.223 -0.038 0.000 2.346 88 L HA 0.717 5.058 4.340 0.001 0.000 0.276 88 L C -0.254 176.543 176.870 -0.121 0.000 1.006 88 L CA -0.890 53.857 54.840 -0.156 0.000 0.817 88 L CB 2.421 44.383 42.059 -0.162 0.000 1.272 88 L HN -0.046 nan 8.230 nan 0.000 0.421 89 K N 2.564 122.816 120.400 -0.247 0.000 2.688 89 K HA 0.259 4.580 4.320 0.001 0.000 0.270 89 K C -1.681 174.796 176.600 -0.204 0.000 1.013 89 K CA -0.765 55.403 56.287 -0.198 0.000 0.924 89 K CB 1.774 34.237 32.500 -0.062 0.000 1.378 89 K HN 0.490 nan 8.250 nan 0.000 0.402 90 K N 0.578 120.878 120.400 -0.165 0.000 2.126 90 K HA 0.403 4.724 4.320 0.001 0.000 0.257 90 K C 0.649 177.216 176.600 -0.054 0.000 1.007 90 K CA 0.559 56.781 56.287 -0.109 0.000 0.928 90 K CB 1.021 33.489 32.500 -0.053 0.000 1.013 90 K HN 0.849 nan 8.250 nan 0.000 0.473 91 G N 0.858 109.641 108.800 -0.028 0.000 2.143 91 G HA2 -0.273 3.688 3.960 0.001 0.000 0.248 91 G HA3 -0.273 3.688 3.960 0.001 0.000 0.248 91 G C 0.184 175.098 174.900 0.023 0.000 0.991 91 G CA 0.647 45.748 45.100 0.002 0.000 0.689 91 G HN 0.711 nan 8.290 nan 0.000 0.522 92 T N -2.106 112.472 114.554 0.040 0.000 2.927 92 T HA 0.740 5.091 4.350 0.001 0.000 0.281 92 T C -0.114 174.689 174.700 0.172 0.000 0.998 92 T CA 0.225 62.387 62.100 0.103 0.000 1.019 92 T CB 2.474 71.416 68.868 0.123 0.000 1.061 92 T HN 0.437 nan 8.240 nan 0.000 0.518 93 T N 2.243 116.886 114.554 0.148 0.000 2.881 93 T HA 0.462 4.813 4.350 0.001 0.000 0.290 93 T C -0.691 173.949 174.700 -0.099 0.000 1.000 93 T CA -0.702 61.421 62.100 0.038 0.000 0.978 93 T CB 1.380 70.237 68.868 -0.019 0.000 0.997 93 T HN 0.723 nan 8.240 nan 0.000 0.443 94 L N 4.919 125.855 121.223 -0.479 0.000 2.410 94 L HA 0.475 4.816 4.340 0.001 0.000 0.273 94 L C 0.169 176.809 176.870 -0.383 0.000 1.152 94 L CA 0.851 55.233 54.840 -0.764 0.000 0.855 94 L CB -0.282 40.958 42.059 -1.366 0.000 1.129 94 L HN 0.903 nan 8.230 nan 0.000 0.463 95 Q N 3.634 123.278 119.800 -0.261 0.000 2.854 95 Q HA 0.629 4.969 4.340 0.001 0.000 0.328 95 Q C 0.135 176.075 176.000 -0.100 0.000 0.808 95 Q CA -0.671 55.036 55.803 -0.159 0.000 0.817 95 Q CB 0.157 28.837 28.738 -0.097 0.000 1.377 95 Q HN 1.045 nan 8.270 nan 0.000 0.497 96 G N 0.842 109.608 108.800 -0.057 0.000 2.578 96 G HA2 -0.321 3.640 3.960 0.001 0.000 0.275 96 G HA3 -0.321 3.640 3.960 0.001 0.000 0.275 96 G C 0.094 174.990 174.900 -0.006 0.000 1.271 96 G CA 0.637 45.729 45.100 -0.014 0.000 0.941 96 G HN 0.790 nan 8.290 nan 0.000 0.564 97 D N -0.350 120.086 120.400 0.060 0.000 2.144 97 D HA -0.072 4.568 4.640 0.001 0.000 0.199 97 D C 2.572 178.908 176.300 0.059 0.000 0.984 97 D CA 1.456 55.530 54.000 0.123 0.000 0.834 97 D CB -0.140 40.809 40.800 0.248 0.000 0.955 97 D HN 0.290 nan 8.370 nan 0.000 0.465 98 L N 1.551 122.759 121.223 -0.026 0.000 2.017 98 L HA -0.163 4.178 4.340 0.001 0.000 0.208 98 L C 2.171 178.830 176.870 -0.352 0.000 1.073 98 L CA 1.820 56.443 54.840 -0.361 0.000 0.745 98 L CB -0.511 41.412 42.059 -0.227 0.000 0.894 98 L HN -0.148 nan 8.230 nan 0.000 0.432 99 K N -0.776 119.464 120.400 -0.267 0.000 2.057 99 K HA -0.175 4.146 4.320 0.001 0.000 0.207 99 K C 1.973 178.455 176.600 -0.196 0.000 1.049 99 K CA 1.372 57.488 56.287 -0.285 0.000 0.931 99 K CB -0.250 32.097 32.500 -0.255 0.000 0.714 99 K HN 0.447 nan 8.250 nan 0.000 0.440 100 A N 1.017 123.761 122.820 -0.127 0.000 1.902 100 A HA -0.102 4.219 4.320 0.001 0.000 0.217 100 A C 2.331 179.874 177.584 -0.069 0.000 1.181 100 A CA 1.872 53.866 52.037 -0.072 0.000 0.623 100 A CB -0.817 18.169 19.000 -0.023 0.000 0.818 100 A HN 0.494 nan 8.150 nan 0.000 0.443 101 A N -0.254 122.505 122.820 -0.103 0.000 1.930 101 A HA -0.039 4.281 4.320 0.001 0.000 0.217 101 A C 2.115 179.636 177.584 -0.105 0.000 1.175 101 A CA 1.445 53.424 52.037 -0.097 0.000 0.627 101 A CB -0.547 18.332 19.000 -0.202 0.000 0.815 101 A HN 0.501 nan 8.150 nan 0.000 0.443 102 I N -0.403 120.069 120.570 -0.164 0.000 2.202 102 I HA -0.240 3.930 4.170 0.001 0.000 0.242 102 I C 2.426 178.585 176.117 0.070 0.000 1.091 102 I CA 1.526 62.791 61.300 -0.058 0.000 1.368 102 I CB -0.427 37.375 38.000 -0.330 0.000 1.058 102 I HN 0.425 nan 8.210 nan 0.000 0.410 103 E N 0.369 120.556 120.200 -0.021 0.000 2.153 103 E HA -0.245 4.106 4.350 0.001 0.000 0.194 103 E C 2.227 178.839 176.600 0.020 0.000 0.988 103 E CA 0.734 57.140 56.400 0.010 0.000 0.811 103 E CB -0.148 29.532 29.700 -0.033 0.000 0.746 103 E HN 0.383 nan 8.360 nan 0.000 0.466 104 R N 1.062 121.558 120.500 -0.007 0.000 2.062 104 R HA -0.145 4.196 4.340 0.001 0.000 0.231 104 R C 1.304 177.576 176.300 -0.048 0.000 1.136 104 R CA 1.725 57.814 56.100 -0.018 0.000 0.948 104 R CB 0.075 30.365 30.300 -0.017 0.000 0.845 104 R HN 0.073 nan 8.270 nan 0.000 0.430 105 D N -0.901 119.441 120.400 -0.097 0.000 2.289 105 D HA -0.059 4.582 4.640 0.001 0.000 0.207 105 D C 0.851 176.876 176.300 -0.457 0.000 0.966 105 D CA 0.899 54.725 54.000 -0.290 0.000 0.868 105 D CB 0.216 40.762 40.800 -0.423 0.000 0.943 105 D HN 0.254 nan 8.370 nan 0.000 0.514 106 F N -0.847 119.125 119.950 0.037 0.000 2.706 106 F HA 0.299 4.827 4.527 0.002 0.000 0.313 106 F C 1.940 177.770 175.800 0.049 0.000 1.096 106 F CA 0.176 58.221 58.000 0.076 0.000 1.219 106 F CB 1.053 40.145 39.000 0.153 0.000 1.051 106 F HN 0.009 nan 8.300 nan 0.000 0.568 107 G N 0.569 109.455 108.800 0.144 0.000 2.454 107 G HA2 -0.258 3.703 3.960 0.001 0.000 0.225 107 G HA3 -0.258 3.703 3.960 0.001 0.000 0.225 107 G C 0.364 175.307 174.900 0.072 0.000 1.138 107 G CA 0.311 45.463 45.100 0.086 0.000 0.667 107 G HN 0.827 nan 8.290 nan 0.000 0.512 108 S N -2.092 113.671 115.700 0.105 0.000 2.611 108 S HA 0.616 5.087 4.470 0.001 0.000 0.268 108 S C 0.634 175.265 174.600 0.052 0.000 1.156 108 S CA 0.371 58.597 58.200 0.044 0.000 0.817 108 S CB 1.424 64.633 63.200 0.015 0.000 1.122 108 S HN 1.041 nan 8.310 nan 0.000 0.466 109 V N 1.402 121.301 119.914 -0.025 0.000 2.427 109 V HA -0.108 4.013 4.120 0.001 0.000 0.248 109 V C 2.036 178.095 176.094 -0.059 0.000 1.051 109 V CA 2.223 64.493 62.300 -0.050 0.000 1.048 109 V CB -0.868 30.859 31.823 -0.161 0.000 0.666 109 V HN 0.894 nan 8.190 nan 0.000 0.456 110 D N 0.169 120.517 120.400 -0.086 0.000 2.144 110 D HA -0.150 4.490 4.640 0.001 0.000 0.199 110 D C 1.980 178.230 176.300 -0.084 0.000 0.984 110 D CA 1.402 55.331 54.000 -0.119 0.000 0.834 110 D CB -0.362 40.386 40.800 -0.087 0.000 0.955 110 D HN 0.575 nan 8.370 nan 0.000 0.465 111 N N -0.134 118.565 118.700 -0.001 0.000 2.188 111 N HA -0.137 4.604 4.740 0.001 0.000 0.184 111 N C 1.766 177.286 175.510 0.017 0.000 1.018 111 N CA 0.408 53.488 53.050 0.050 0.000 0.858 111 N CB -0.154 38.417 38.487 0.141 0.000 0.989 111 N HN 0.075 nan 8.380 nan 0.000 0.426 112 F N 2.603 122.444 119.950 -0.182 0.000 2.102 112 F HA -0.090 4.438 4.527 0.001 0.000 0.298 112 F C 1.995 177.634 175.800 -0.268 0.000 1.105 112 F CA 1.398 59.081 58.000 -0.529 0.000 1.239 112 F CB -0.235 38.397 39.000 -0.615 0.000 0.991 112 F HN -0.196 nan 8.300 nan 0.000 0.474 113 K N 0.392 120.370 120.400 -0.703 0.000 2.063 113 K HA -0.153 4.167 4.320 0.001 0.000 0.208 113 K C 2.340 178.816 176.600 -0.208 0.000 1.048 113 K CA 1.329 57.190 56.287 -0.710 0.000 0.928 113 K CB -0.632 31.373 32.500 -0.826 0.000 0.713 113 K HN 0.403 nan 8.250 nan 0.000 0.442 114 A N 1.274 124.000 122.820 -0.157 0.000 1.902 114 A HA -0.208 4.113 4.320 0.001 0.000 0.217 114 A C 2.050 179.624 177.584 -0.015 0.000 1.181 114 A CA 1.695 53.708 52.037 -0.040 0.000 0.623 114 A CB -0.356 18.629 19.000 -0.025 0.000 0.818 114 A HN 0.237 nan 8.150 nan 0.000 0.443 115 E N -0.932 119.241 120.200 -0.046 0.000 2.072 115 E HA -0.129 4.222 4.350 0.001 0.000 0.191 115 E C 1.613 178.216 176.600 0.006 0.000 0.985 115 E CA 1.195 57.604 56.400 0.014 0.000 0.801 115 E CB -0.418 29.332 29.700 0.084 0.000 0.750 115 E HN 0.557 nan 8.360 nan 0.000 0.452 116 F N 1.399 121.220 119.950 -0.216 0.000 2.102 116 F HA -0.106 4.422 4.527 0.001 0.000 0.298 116 F C 1.975 177.740 175.800 -0.059 0.000 1.105 116 F CA 1.746 59.666 58.000 -0.132 0.000 1.239 116 F CB -0.050 38.826 39.000 -0.207 0.000 0.991 116 F HN 0.050 nan 8.300 nan 0.000 0.474 117 E N 0.021 120.307 120.200 0.143 0.000 2.110 117 E HA -0.274 4.077 4.350 0.001 0.000 0.193 117 E C 2.188 178.740 176.600 -0.079 0.000 0.988 117 E CA 1.316 57.743 56.400 0.045 0.000 0.804 117 E CB -0.235 29.558 29.700 0.154 0.000 0.745 117 E HN 0.387 nan 8.360 nan 0.000 0.458 118 K N 0.743 121.112 120.400 -0.052 0.000 2.026 118 K HA -0.138 4.182 4.320 0.001 0.000 0.208 118 K C 2.135 178.678 176.600 -0.096 0.000 1.048 118 K CA 1.196 57.452 56.287 -0.052 0.000 0.929 118 K CB -0.085 32.407 32.500 -0.013 0.000 0.713 118 K HN 0.070 nan 8.250 nan 0.000 0.439 119 A N 0.962 123.696 122.820 -0.143 0.000 1.898 119 A HA -0.050 4.271 4.320 0.001 0.000 0.216 119 A C 2.299 179.727 177.584 -0.259 0.000 1.181 119 A CA 1.726 53.660 52.037 -0.171 0.000 0.620 119 A CB -0.696 18.197 19.000 -0.178 0.000 0.819 119 A HN 0.479 nan 8.150 nan 0.000 0.442 120 A N -0.296 122.277 122.820 -0.412 0.000 1.930 120 A HA 0.225 4.545 4.320 0.001 0.000 0.217 120 A C 2.418 179.836 177.584 -0.276 0.000 1.175 120 A CA 1.906 53.682 52.037 -0.435 0.000 0.627 120 A CB -0.791 17.863 19.000 -0.578 0.000 0.815 120 A HN 0.992 nan 8.150 nan 0.000 0.443 121 A N -1.016 121.680 122.820 -0.207 0.000 2.016 121 A HA 0.095 4.416 4.320 0.001 0.000 0.217 121 A C 2.217 179.746 177.584 -0.091 0.000 1.162 121 A CA 1.558 53.506 52.037 -0.148 0.000 0.662 121 A CB -0.430 18.503 19.000 -0.111 0.000 0.812 121 A HN 0.397 nan 8.150 nan 0.000 0.450 122 S N -0.533 115.123 115.700 -0.074 0.000 2.527 122 S HA 0.044 4.515 4.470 0.001 0.000 0.222 122 S C 1.074 175.678 174.600 0.006 0.000 0.985 122 S CA 0.019 58.208 58.200 -0.017 0.000 0.921 122 S CB -0.216 62.974 63.200 -0.016 0.000 0.772 122 S HN 0.525 nan 8.310 nan 0.000 0.529 123 R N 1.922 122.393 120.500 -0.048 0.000 2.402 123 R HA 0.149 4.490 4.340 0.001 0.000 0.331 123 R C -0.909 175.378 176.300 -0.022 0.000 1.040 123 R CA -0.466 55.611 56.100 -0.039 0.000 0.980 123 R CB -1.149 29.089 30.300 -0.103 0.000 0.967 123 R HN 0.065 nan 8.270 nan 0.000 0.440 124 F N 5.106 124.994 119.950 -0.104 0.000 2.427 124 F HA 0.493 5.021 4.527 0.002 0.000 0.352 124 F C 1.209 176.921 175.800 -0.147 0.000 1.100 124 F CA 1.431 59.366 58.000 -0.108 0.000 1.191 124 F CB 0.857 39.806 39.000 -0.084 0.000 1.128 124 F HN 0.899 nan 8.300 nan 0.000 0.533 125 G N 3.070 111.506 108.800 -0.607 0.000 2.568 125 G HA2 -0.170 3.791 3.960 0.001 0.000 0.222 125 G HA3 -0.170 3.791 3.960 0.001 0.000 0.222 125 G C -0.842 173.764 174.900 -0.490 0.000 1.321 125 G CA -0.512 44.304 45.100 -0.473 0.000 0.893 125 G HN 0.820 nan 8.290 nan 0.000 0.569 126 S N 0.354 115.670 115.700 -0.641 0.000 2.584 126 S HA 0.767 5.238 4.470 0.001 0.000 0.273 126 S C 0.754 174.942 174.600 -0.688 0.000 1.311 126 S CA 0.793 58.370 58.200 -1.039 0.000 1.034 126 S CB 1.192 63.173 63.200 -2.032 0.000 0.939 126 S HN 2.188 nan 8.310 nan 0.000 0.513 127 G N 0.882 109.386 108.800 -0.493 0.000 2.340 127 G HA2 0.432 4.393 3.960 0.001 0.000 0.299 127 G HA3 0.432 4.393 3.960 0.001 0.000 0.299 127 G C -2.413 172.560 174.900 0.122 0.000 1.291 127 G CA -0.732 44.351 45.100 -0.029 0.000 0.841 127 G HN 0.549 nan 8.290 nan 0.000 0.500 128 W N 0.099 121.333 121.300 -0.110 0.000 3.032 128 W HA 0.705 5.367 4.660 0.003 0.000 0.335 128 W C -0.561 175.648 176.519 -0.517 0.000 1.154 128 W CA -0.326 56.778 57.345 -0.402 0.000 1.204 128 W CB 2.409 31.563 29.460 -0.509 0.000 1.416 128 W HN 0.951 nan 8.180 nan 0.000 0.521 129 A N 3.014 125.506 122.820 -0.546 0.000 2.342 129 A HA 0.832 5.153 4.320 0.001 0.000 0.323 129 A C -2.031 175.335 177.584 -0.364 0.000 1.125 129 A CA -0.363 51.384 52.037 -0.483 0.000 0.785 129 A CB 0.854 19.354 19.000 -0.833 0.000 1.221 129 A HN 0.529 nan 8.150 nan 0.000 0.463 130 W N 0.754 122.157 121.300 0.171 0.000 2.962 130 W HA 0.601 5.263 4.660 0.003 0.000 0.341 130 W C -0.881 175.930 176.519 0.486 0.000 1.155 130 W CA -0.682 56.884 57.345 0.369 0.000 1.165 130 W CB 1.830 31.419 29.460 0.214 0.000 1.435 130 W HN 0.523 nan 8.180 nan 0.000 0.546 131 L N 4.056 125.734 121.223 0.758 0.000 2.294 131 L HA 0.783 5.124 4.340 0.001 0.000 0.283 131 L C -0.591 176.538 176.870 0.430 0.000 1.015 131 L CA -0.944 54.261 54.840 0.608 0.000 0.831 131 L CB 0.500 42.877 42.059 0.529 0.000 1.217 131 L HN 0.342 nan 8.230 nan 0.000 0.420 132 V N 2.955 123.086 119.914 0.362 0.000 3.019 132 V HA 0.693 4.813 4.120 0.001 0.000 0.317 132 V C -0.966 175.283 176.094 0.259 0.000 1.094 132 V CA -0.991 61.453 62.300 0.240 0.000 1.000 132 V CB 1.909 33.825 31.823 0.154 0.000 1.060 132 V HN 0.751 nan 8.190 nan 0.000 0.443 133 L N 2.450 123.836 121.223 0.271 0.000 2.298 133 L HA 0.606 4.947 4.340 0.001 0.000 0.284 133 L C -0.184 176.818 176.870 0.220 0.000 1.013 133 L CA -0.246 54.771 54.840 0.295 0.000 0.824 133 L CB 0.986 43.294 42.059 0.414 0.000 1.221 133 L HN 0.793 nan 8.230 nan 0.000 0.418 134 K N 4.899 125.395 120.400 0.161 0.000 2.347 134 K HA 0.601 4.922 4.320 0.001 0.000 0.262 134 K C 0.731 177.382 176.600 0.085 0.000 1.052 134 K CA 0.096 56.449 56.287 0.110 0.000 0.946 134 K CB 1.101 33.654 32.500 0.088 0.000 1.220 134 K HN 0.918 nan 8.250 nan 0.000 0.450 135 G N 3.474 112.315 108.800 0.069 0.000 3.274 135 G HA2 -0.389 3.572 3.960 0.001 0.000 0.313 135 G HA3 -0.389 3.572 3.960 0.001 0.000 0.313 135 G C 0.390 175.321 174.900 0.051 0.000 1.295 135 G CA 0.721 45.846 45.100 0.041 0.000 1.004 135 G HN 0.753 nan 8.290 nan 0.000 0.614 136 D N 0.582 121.018 120.400 0.060 0.000 2.525 136 D HA 0.218 4.858 4.640 0.001 0.000 0.231 136 D C 0.481 176.845 176.300 0.107 0.000 1.216 136 D CA 0.177 54.222 54.000 0.077 0.000 0.813 136 D CB 0.419 41.244 40.800 0.043 0.000 1.108 136 D HN 0.567 nan 8.370 nan 0.000 0.524 137 K N 0.835 121.289 120.400 0.090 0.000 2.207 137 K HA 0.530 4.851 4.320 0.001 0.000 0.255 137 K C -0.234 176.423 176.600 0.094 0.000 0.941 137 K CA -0.720 55.604 56.287 0.062 0.000 0.825 137 K CB 2.868 35.374 32.500 0.009 0.000 1.119 137 K HN -0.071 nan 8.250 nan 0.000 0.430 138 L N 1.997 123.260 121.223 0.067 0.000 2.375 138 L HA 0.599 4.940 4.340 0.001 0.000 0.271 138 L C -0.050 176.908 176.870 0.146 0.000 1.107 138 L CA -0.365 54.568 54.840 0.156 0.000 0.806 138 L CB 1.313 43.488 42.059 0.193 0.000 1.146 138 L HN 0.758 nan 8.230 nan 0.000 0.447 139 A N 2.535 125.555 122.820 0.334 0.000 2.587 139 A HA 0.762 5.083 4.320 0.001 0.000 0.293 139 A C -1.359 176.546 177.584 0.535 0.000 1.087 139 A CA -0.480 51.795 52.037 0.396 0.000 0.692 139 A CB 1.866 20.998 19.000 0.220 0.000 1.291 139 A HN 0.318 nan 8.150 nan 0.000 0.407 140 V N 1.473 121.715 119.914 0.547 0.000 2.459 140 V HA 0.677 4.798 4.120 0.001 0.000 0.295 140 V C -0.063 176.216 176.094 0.308 0.000 1.029 140 V CA -0.122 62.459 62.300 0.468 0.000 0.874 140 V CB 1.154 33.237 31.823 0.434 0.000 0.985 140 V HN 1.392 nan 8.190 nan 0.000 0.438 141 V N 2.042 122.135 119.914 0.299 0.000 3.181 141 V HA 1.015 5.136 4.120 0.001 0.000 0.308 141 V C -0.492 175.765 176.094 0.271 0.000 1.214 141 V CA -0.615 61.827 62.300 0.235 0.000 1.053 141 V CB 2.188 34.140 31.823 0.214 0.000 1.069 141 V HN 0.930 nan 8.190 nan 0.000 0.441 142 S N 0.465 116.296 115.700 0.218 0.000 2.569 142 S HA 0.943 5.414 4.470 0.001 0.000 0.280 142 S C -0.427 174.325 174.600 0.254 0.000 1.111 142 S CA 0.023 58.355 58.200 0.220 0.000 0.887 142 S CB 1.970 65.191 63.200 0.036 0.000 1.095 142 S HN 2.091 nan 8.310 nan 0.000 0.476 143 T N -0.832 113.920 114.554 0.329 0.000 2.916 143 T HA 0.863 5.213 4.350 0.001 0.000 0.292 143 T C -0.060 174.762 174.700 0.202 0.000 1.064 143 T CA -0.741 61.523 62.100 0.273 0.000 1.011 143 T CB 1.247 70.336 68.868 0.368 0.000 1.152 143 T HN 1.339 nan 8.240 nan 0.000 0.510 144 A N 1.997 124.896 122.820 0.132 0.000 2.302 144 A HA 0.704 5.025 4.320 0.001 0.000 0.285 144 A C 0.904 178.551 177.584 0.105 0.000 1.105 144 A CA -0.527 51.545 52.037 0.059 0.000 0.816 144 A CB -0.475 18.533 19.000 0.014 0.000 1.067 144 A HN 1.032 nan 8.150 nan 0.000 0.489 145 N N 0.436 119.132 118.700 -0.007 0.000 1.276 145 N HA -0.287 4.454 4.740 0.001 0.000 0.137 145 N C 0.420 176.240 175.510 0.516 0.000 0.642 145 N CA 2.468 55.575 53.050 0.095 0.000 0.986 145 N CB -0.912 37.596 38.487 0.036 0.000 1.277 145 N HN 0.917 nan 8.380 nan 0.000 0.495 146 H N 0.831 120.135 119.070 0.391 0.000 2.486 146 H HA 0.262 4.819 4.556 0.001 0.000 0.284 146 H C -0.615 174.759 175.328 0.077 0.000 1.103 146 H CA -0.627 55.543 56.048 0.203 0.000 1.089 146 H CB 0.178 29.953 29.762 0.020 0.000 1.603 146 H HN 0.237 nan 8.280 nan 0.000 0.557 147 D N 0.746 121.282 120.400 0.227 0.000 2.368 147 D HA 0.086 4.727 4.640 0.001 0.000 0.240 147 D C 0.223 176.569 176.300 0.077 0.000 1.169 147 D CA 0.301 54.369 54.000 0.113 0.000 0.906 147 D CB 1.489 42.350 40.800 0.101 0.000 1.187 147 D HN 0.179 nan 8.370 nan 0.000 0.435 148 S N -0.080 115.570 115.700 -0.083 0.000 2.549 148 S HA 0.471 4.942 4.470 0.001 0.000 0.280 148 S C -2.244 172.135 174.600 -0.367 0.000 1.109 148 S CA -1.600 56.400 58.200 -0.334 0.000 0.905 148 S CB 1.784 64.749 63.200 -0.391 0.000 1.081 148 S HN -0.032 nan 8.310 nan 0.000 0.477 149 P HA 0.005 nan 4.420 nan 0.000 0.219 149 P C 1.203 178.359 177.300 -0.240 0.000 1.146 149 P CA 0.885 63.762 63.100 -0.373 0.000 0.808 149 P CB 0.024 31.441 31.700 -0.472 0.000 0.779 150 L N -2.131 118.927 121.223 -0.276 0.000 2.362 150 L HA -0.081 4.259 4.340 0.001 0.000 0.219 150 L C 2.184 178.996 176.870 -0.096 0.000 1.134 150 L CA 1.121 55.872 54.840 -0.148 0.000 0.807 150 L CB -0.708 41.261 42.059 -0.149 0.000 0.927 150 L HN 0.048 nan 8.230 nan 0.000 0.447 151 M N -0.751 118.783 119.600 -0.109 0.000 2.562 151 M HA 0.129 4.610 4.480 0.001 0.000 0.257 151 M C 0.924 177.200 176.300 -0.041 0.000 1.099 151 M CA 0.581 55.844 55.300 -0.063 0.000 1.099 151 M CB -0.043 32.523 32.600 -0.057 0.000 1.427 151 M HN 0.322 nan 8.290 nan 0.000 0.489 152 G N 0.604 109.376 108.800 -0.046 0.000 2.663 152 G HA2 -0.183 3.778 3.960 0.001 0.000 0.686 152 G HA3 -0.183 3.778 3.960 0.001 0.000 0.686 152 G C -0.088 174.800 174.900 -0.020 0.000 1.246 152 G CA -0.226 44.859 45.100 -0.025 0.000 0.795 152 G HN 0.397 nan 8.290 nan 0.000 0.627 153 E N 0.160 120.355 120.200 -0.008 0.000 2.106 153 E HA 0.006 4.357 4.350 0.001 0.000 0.192 153 E C 2.799 179.400 176.600 0.003 0.000 0.984 153 E CA 1.804 58.204 56.400 -0.000 0.000 0.806 153 E CB -0.207 29.497 29.700 0.007 0.000 0.750 153 E HN 1.039 nan 8.360 nan 0.000 0.458 154 A N 0.807 123.628 122.820 0.002 0.000 1.908 154 A HA -0.178 4.143 4.320 0.001 0.000 0.218 154 A C 2.078 179.664 177.584 0.004 0.000 1.181 154 A CA 1.354 53.394 52.037 0.004 0.000 0.627 154 A CB -0.424 18.579 19.000 0.004 0.000 0.818 154 A HN 0.316 nan 8.150 nan 0.000 0.445 155 I N -0.569 120.002 120.570 0.000 0.000 2.385 155 I HA -0.113 4.058 4.170 0.001 0.000 0.244 155 I C 2.662 178.783 176.117 0.007 0.000 1.089 155 I CA 1.419 62.720 61.300 0.002 0.000 1.410 155 I CB -0.104 37.894 38.000 -0.004 0.000 1.117 155 I HN 0.470 nan 8.210 nan 0.000 0.429 156 S N -0.068 115.633 115.700 0.001 0.000 2.524 156 S HA 0.197 4.668 4.470 0.001 0.000 0.216 156 S C 1.662 176.275 174.600 0.022 0.000 0.987 156 S CA 0.498 58.704 58.200 0.011 0.000 0.909 156 S CB 0.651 63.843 63.200 -0.012 0.000 0.781 156 S HN 0.599 nan 8.310 nan 0.000 0.521 157 G N 0.482 109.291 108.800 0.015 0.000 2.179 157 G HA2 0.045 4.006 3.960 0.001 0.000 0.260 157 G HA3 0.045 4.006 3.960 0.001 0.000 0.260 157 G C 0.161 175.076 174.900 0.026 0.000 0.977 157 G CA -0.051 45.063 45.100 0.023 0.000 0.641 157 G HN 1.504 nan 8.290 nan 0.000 0.533 158 A N -1.187 121.641 122.820 0.012 0.000 2.593 158 A HA 1.067 5.388 4.320 0.001 0.000 0.290 158 A C -0.070 177.500 177.584 -0.024 0.000 1.126 158 A CA 0.613 52.655 52.037 0.008 0.000 0.695 158 A CB 1.423 20.436 19.000 0.020 0.000 1.290 158 A HN 2.029 nan 8.150 nan 0.000 0.414 159 S N -1.102 114.588 115.700 -0.017 0.000 2.625 159 S HA 0.967 5.438 4.470 0.001 0.000 0.271 159 S C -0.147 174.447 174.600 -0.010 0.000 1.161 159 S CA -0.001 58.184 58.200 -0.026 0.000 0.820 159 S CB 1.066 64.266 63.200 0.000 0.000 1.137 159 S HN 2.866 nan 8.310 nan 0.000 0.470 160 G N -0.067 108.736 108.800 0.004 0.000 2.392 160 G HA2 0.295 4.256 3.960 0.001 0.000 0.677 160 G HA3 0.295 4.256 3.960 0.001 0.000 0.677 160 G C -1.435 173.509 174.900 0.074 0.000 1.334 160 G CA -0.730 44.406 45.100 0.060 0.000 0.961 160 G HN 1.485 nan 8.290 nan 0.000 0.616 161 F N 2.468 122.415 119.950 -0.006 0.000 2.411 161 F HA 0.646 5.174 4.527 0.002 0.000 0.355 161 F C -1.936 173.881 175.800 0.027 0.000 1.117 161 F CA -2.663 55.332 58.000 -0.008 0.000 1.139 161 F CB 1.578 40.594 39.000 0.027 0.000 1.120 161 F HN 0.236 nan 8.300 nan 0.000 0.493 162 P HA 0.048 nan 4.420 nan 0.000 0.271 162 P C 0.468 177.504 177.300 -0.441 0.000 1.233 162 P CA 0.099 62.957 63.100 -0.403 0.000 0.764 162 P CB 0.611 32.055 31.700 -0.427 0.000 0.825 163 I N 3.040 123.590 120.570 -0.033 0.000 2.628 163 I HA 0.126 4.297 4.170 0.001 0.000 0.255 163 I C 1.069 177.267 176.117 0.134 0.000 1.119 163 I CA 1.401 62.746 61.300 0.075 0.000 1.448 163 I CB -0.704 37.423 38.000 0.210 0.000 1.133 163 I HN 0.379 nan 8.210 nan 0.000 0.438 164 M N -1.387 118.359 119.600 0.244 0.000 2.732 164 M HA 0.730 5.211 4.480 0.001 0.000 0.272 164 M C -0.731 175.832 176.300 0.438 0.000 1.203 164 M CA -0.457 55.005 55.300 0.271 0.000 0.841 164 M CB 1.897 34.577 32.600 0.134 0.000 1.685 164 M HN -0.109 nan 8.290 nan 0.000 0.492 165 G N 0.500 109.528 108.800 0.381 0.000 2.692 165 G HA2 0.736 4.696 3.960 0.001 0.000 0.291 165 G HA3 0.736 4.696 3.960 0.001 0.000 0.291 165 G C -2.761 172.209 174.900 0.116 0.000 1.423 165 G CA -0.870 44.358 45.100 0.213 0.000 0.843 165 G HN 1.048 nan 8.290 nan 0.000 0.486 166 L N 0.740 121.766 121.223 -0.328 0.000 2.381 166 L HA 0.615 4.956 4.340 0.001 0.000 0.274 166 L C -1.020 174.925 176.870 -1.541 0.000 0.988 166 L CA -0.820 53.537 54.840 -0.806 0.000 0.824 166 L CB 2.038 43.529 42.059 -0.946 0.000 1.263 166 L HN 0.489 nan 8.230 nan 0.000 0.410 167 D N 3.344 122.555 120.400 -1.981 0.000 2.339 167 D HA 0.189 4.830 4.640 0.001 0.000 0.256 167 D C 0.536 176.257 176.300 -0.964 0.000 1.214 167 D CA 0.077 52.673 54.000 -2.339 0.000 0.877 167 D CB 1.273 40.696 40.800 -2.294 0.000 1.111 167 D HN 0.410 nan 8.370 nan 0.000 0.478 168 V N 1.593 121.109 119.914 -0.663 0.000 3.121 168 V HA 0.375 4.496 4.120 0.001 0.000 0.344 168 V C 0.217 176.216 176.094 -0.159 0.000 1.390 168 V CA -1.040 61.107 62.300 -0.255 0.000 1.177 168 V CB -1.149 30.521 31.823 -0.255 0.000 1.163 168 V HN 0.267 nan 8.190 nan 0.000 0.484 169 W N 1.508 122.457 121.300 -0.585 0.000 2.158 169 W HA 0.348 5.008 4.660 0.001 0.000 0.339 169 W C 1.581 177.604 176.519 -0.827 0.000 1.294 169 W CA 0.038 56.978 57.345 -0.675 0.000 1.231 169 W CB 0.489 29.346 29.460 -1.005 0.000 1.143 169 W HN 0.242 nan 8.180 nan 0.000 0.571 170 E N 0.378 120.223 120.200 -0.592 0.000 2.204 170 E HA -0.271 4.080 4.350 0.001 0.000 0.195 170 E C 1.945 178.087 176.600 -0.763 0.000 0.990 170 E CA 1.524 57.367 56.400 -0.928 0.000 0.821 170 E CB -0.253 29.082 29.700 -0.607 0.000 0.750 170 E HN 0.636 nan 8.360 nan 0.000 0.477 171 H N -0.660 118.170 119.070 -0.400 0.000 2.518 171 H HA 0.110 4.667 4.556 0.001 0.000 0.289 171 H C 1.787 176.822 175.328 -0.489 0.000 1.051 171 H CA 0.794 56.621 56.048 -0.369 0.000 1.280 171 H CB -0.004 29.508 29.762 -0.417 0.000 1.380 171 H HN 0.115 nan 8.280 nan 0.000 0.566 172 A N 0.990 123.487 122.820 -0.539 0.000 2.119 172 A HA -0.057 4.264 4.320 0.001 0.000 0.216 172 A C 1.337 178.648 177.584 -0.455 0.000 1.152 172 A CA 0.854 52.606 52.037 -0.474 0.000 0.708 172 A CB -0.530 18.202 19.000 -0.447 0.000 0.805 172 A HN 0.757 nan 8.150 nan 0.000 0.460 173 Y N -7.254 112.733 120.300 -0.521 0.000 2.729 173 Y HA 0.394 4.945 4.550 0.001 0.000 0.266 173 Y C 1.233 177.085 175.900 -0.080 0.000 1.064 173 Y CA -0.896 56.935 58.100 -0.448 0.000 1.251 173 Y CB -0.434 37.313 38.460 -1.188 0.000 1.379 173 Y HN 0.007 nan 8.280 nan 0.000 0.569 174 Y N 1.531 121.624 120.300 -0.346 0.000 2.242 174 Y HA -0.098 4.454 4.550 0.003 0.000 0.291 174 Y C 2.064 177.940 175.900 -0.041 0.000 1.137 174 Y CA 1.971 59.973 58.100 -0.164 0.000 1.181 174 Y CB -0.104 38.202 38.460 -0.257 0.000 0.989 174 Y HN 0.223 nan 8.280 nan 0.000 0.527 175 L N -0.139 121.102 121.223 0.031 0.000 2.042 175 L HA -0.277 4.064 4.340 0.001 0.000 0.210 175 L C 2.465 179.275 176.870 -0.101 0.000 1.076 175 L CA 2.071 56.906 54.840 -0.009 0.000 0.749 175 L CB -0.439 41.628 42.059 0.014 0.000 0.893 175 L HN 0.145 nan 8.230 nan 0.000 0.432 176 K N -0.513 119.797 120.400 -0.150 0.000 2.202 176 K HA -0.011 4.309 4.320 0.001 0.000 0.201 176 K C 1.661 177.952 176.600 -0.514 0.000 1.051 176 K CA 0.711 56.772 56.287 -0.377 0.000 0.977 176 K CB 0.210 32.362 32.500 -0.580 0.000 0.792 176 K HN 0.114 nan 8.250 nan 0.000 0.469 177 F N 1.278 121.189 119.950 -0.065 0.000 2.704 177 F HA 0.205 4.734 4.527 0.003 0.000 0.304 177 F C 0.680 176.355 175.800 -0.208 0.000 1.094 177 F CA -0.544 57.412 58.000 -0.074 0.000 1.275 177 F CB 0.291 39.288 39.000 -0.004 0.000 1.073 177 F HN -0.027 nan 8.300 nan 0.000 0.586 178 Q N 0.886 120.479 119.800 -0.346 0.000 1.932 178 Q HA -0.363 3.978 4.340 0.001 0.000 0.407 178 Q C 1.521 177.181 176.000 -0.567 0.000 0.787 178 Q CA 2.015 57.180 55.803 -1.064 0.000 0.852 178 Q CB -1.289 27.085 28.738 -0.606 0.000 3.472 178 Q HN 0.447 nan 8.270 nan 0.000 0.793 179 N N 0.922 119.492 118.700 -0.217 0.000 2.512 179 N HA -0.108 4.633 4.740 0.001 0.000 0.183 179 N C -0.097 175.445 175.510 0.052 0.000 1.073 179 N CA 0.879 53.983 53.050 0.090 0.000 0.911 179 N CB -0.071 38.470 38.487 0.090 0.000 0.964 179 N HN 0.347 nan 8.380 nan 0.000 0.447 180 R N 1.503 122.014 120.500 0.017 0.000 4.576 180 R HA 0.144 4.485 4.340 0.001 0.000 0.185 180 R C 1.385 177.585 176.300 -0.168 0.000 1.837 180 R CA -0.213 55.879 56.100 -0.014 0.000 1.520 180 R CB -0.023 30.320 30.300 0.072 0.000 1.403 180 R HN 0.260 nan 8.270 nan 0.000 0.831 181 R N 1.545 121.848 120.500 -0.327 0.000 2.105 181 R HA -0.109 4.232 4.340 0.001 0.000 0.239 181 R C -0.870 175.186 176.300 -0.407 0.000 1.135 181 R CA 1.353 57.047 56.100 -0.678 0.000 0.967 181 R CB -0.507 29.417 30.300 -0.626 0.000 0.861 181 R HN 0.237 nan 8.270 nan 0.000 0.442 182 P HA -0.113 nan 4.420 nan 0.000 0.216 182 P C 0.314 177.521 177.300 -0.154 0.000 1.150 182 P CA 1.304 64.307 63.100 -0.160 0.000 0.837 182 P CB -0.019 31.631 31.700 -0.083 0.000 0.786 183 D N -1.977 118.337 120.400 -0.143 0.000 2.144 183 D HA -0.176 4.465 4.640 0.001 0.000 0.200 183 D C 1.831 177.928 176.300 -0.339 0.000 0.978 183 D CA 1.059 55.007 54.000 -0.086 0.000 0.833 183 D CB -0.932 39.944 40.800 0.126 0.000 0.961 183 D HN 0.205 nan 8.370 nan 0.000 0.470 184 Y N 1.568 121.291 120.300 -0.961 0.000 2.145 184 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 184 Y C 2.108 177.689 175.900 -0.531 0.000 1.145 184 Y CA 1.204 58.513 58.100 -1.319 0.000 1.148 184 Y CB -0.512 37.129 38.460 -1.364 0.000 0.981 184 Y HN -0.104 nan 8.280 nan 0.000 0.507 185 I N 0.190 120.426 120.570 -0.556 0.000 2.264 185 I HA -0.313 3.857 4.170 0.001 0.000 0.248 185 I C 2.354 178.253 176.117 -0.363 0.000 1.111 185 I CA 1.309 62.299 61.300 -0.516 0.000 1.382 185 I CB -0.402 37.402 38.000 -0.326 0.000 1.060 185 I HN 0.132 nan 8.210 nan 0.000 0.418 186 K N 0.579 120.882 120.400 -0.162 0.000 2.057 186 K HA -0.130 4.191 4.320 0.001 0.000 0.206 186 K C 1.952 178.569 176.600 0.029 0.000 1.050 186 K CA 1.162 57.477 56.287 0.047 0.000 0.935 186 K CB -0.325 32.235 32.500 0.099 0.000 0.715 186 K HN 0.301 nan 8.250 nan 0.000 0.439 187 E N 0.143 120.343 120.200 -0.001 0.000 2.204 187 E HA -0.155 4.196 4.350 0.001 0.000 0.195 187 E C 1.778 178.324 176.600 -0.089 0.000 0.990 187 E CA 0.451 56.900 56.400 0.081 0.000 0.821 187 E CB -0.299 29.616 29.700 0.358 0.000 0.750 187 E HN 0.214 nan 8.360 nan 0.000 0.477 188 F N 0.284 120.020 119.950 -0.356 0.000 2.154 188 F HA -0.214 4.314 4.527 0.001 0.000 0.301 188 F C 1.734 177.217 175.800 -0.529 0.000 1.087 188 F CA 1.372 59.054 58.000 -0.530 0.000 1.274 188 F CB -0.641 37.947 39.000 -0.688 0.000 1.009 188 F HN 0.021 nan 8.300 nan 0.000 0.485 189 W N 0.653 121.744 121.300 -0.348 0.000 2.387 189 W HA -0.200 4.460 4.660 -0.000 0.000 0.272 189 W C 1.993 178.259 176.519 -0.421 0.000 1.224 189 W CA 0.676 57.782 57.345 -0.398 0.000 1.210 189 W CB -0.526 28.842 29.460 -0.153 0.000 1.125 189 W HN -0.017 nan 8.180 nan 0.000 0.572 190 N N 0.013 118.528 118.700 -0.308 0.000 2.446 190 N HA -0.068 4.673 4.740 0.001 0.000 0.179 190 N C 1.413 176.595 175.510 -0.546 0.000 1.054 190 N CA 1.564 54.325 53.050 -0.481 0.000 0.905 190 N CB 0.057 37.955 38.487 -0.983 0.000 0.973 190 N HN 0.246 nan 8.380 nan 0.000 0.448 191 V N -2.904 116.622 119.914 -0.647 0.000 3.432 191 V HA 0.292 4.413 4.120 0.001 0.000 0.298 191 V C 0.673 176.360 176.094 -0.678 0.000 1.464 191 V CA -0.444 61.486 62.300 -0.616 0.000 1.046 191 V CB 0.039 31.418 31.823 -0.741 0.000 0.887 191 V HN -0.142 nan 8.190 nan 0.000 0.441 192 V N 3.255 122.612 119.914 -0.929 0.000 2.529 192 V HA 0.320 4.441 4.120 0.001 0.000 0.292 192 V C 0.453 176.048 176.094 -0.833 0.000 1.028 192 V CA 0.192 61.843 62.300 -1.081 0.000 1.074 192 V CB 0.776 31.653 31.823 -1.577 0.000 0.958 192 V HN 0.654 nan 8.190 nan 0.000 0.481 193 N N 6.610 124.982 118.700 -0.547 0.000 2.508 193 N HA 0.106 4.847 4.740 0.001 0.000 0.253 193 N C 0.503 175.854 175.510 -0.266 0.000 1.145 193 N CA 0.116 52.984 53.050 -0.304 0.000 0.973 193 N CB 0.045 38.456 38.487 -0.127 0.000 1.305 193 N HN 0.844 nan 8.380 nan 0.000 0.506 194 W N 1.629 122.897 121.300 -0.054 0.000 2.425 194 W HA -0.067 4.593 4.660 0.000 0.000 0.277 194 W C 1.462 177.980 176.519 -0.001 0.000 1.231 194 W CA -0.149 57.176 57.345 -0.034 0.000 1.248 194 W CB 0.362 29.791 29.460 -0.051 0.000 1.117 194 W HN 0.427 nan 8.180 nan 0.000 0.568 195 D N 0.150 120.665 120.400 0.193 0.000 2.117 195 D HA -0.195 4.446 4.640 0.001 0.000 0.198 195 D C 1.819 178.198 176.300 0.132 0.000 0.982 195 D CA 1.555 55.641 54.000 0.144 0.000 0.828 195 D CB -0.513 40.346 40.800 0.100 0.000 0.967 195 D HN 0.160 nan 8.370 nan 0.000 0.464 196 E N 1.026 121.287 120.200 0.101 0.000 2.106 196 E HA -0.055 4.296 4.350 0.001 0.000 0.192 196 E C 1.879 178.561 176.600 0.135 0.000 0.984 196 E CA 1.241 57.703 56.400 0.102 0.000 0.806 196 E CB -0.272 29.472 29.700 0.074 0.000 0.750 196 E HN 0.144 nan 8.360 nan 0.000 0.458 197 A N 0.805 123.707 122.820 0.138 0.000 1.902 197 A HA -0.053 4.268 4.320 0.001 0.000 0.217 197 A C 2.445 180.186 177.584 0.263 0.000 1.181 197 A CA 2.065 54.216 52.037 0.190 0.000 0.623 197 A CB -1.029 18.097 19.000 0.211 0.000 0.818 197 A HN 0.382 nan 8.150 nan 0.000 0.443 198 A N -0.142 122.833 122.820 0.258 0.000 1.902 198 A HA 0.166 4.486 4.320 0.001 0.000 0.217 198 A C 2.512 180.258 177.584 0.269 0.000 1.181 198 A CA 2.085 54.284 52.037 0.269 0.000 0.623 198 A CB -1.032 18.089 19.000 0.201 0.000 0.818 198 A HN 1.057 nan 8.150 nan 0.000 0.443 199 A N -0.060 122.881 122.820 0.203 0.000 1.883 199 A HA -0.191 4.130 4.320 0.001 0.000 0.217 199 A C 2.252 179.956 177.584 0.200 0.000 1.186 199 A CA 1.632 53.769 52.037 0.167 0.000 0.624 199 A CB -0.481 18.599 19.000 0.133 0.000 0.822 199 A HN 0.560 nan 8.150 nan 0.000 0.444 200 R N -2.100 118.552 120.500 0.253 0.000 2.092 200 R HA -0.076 4.265 4.340 0.001 0.000 0.231 200 R C 1.984 178.549 176.300 0.442 0.000 1.119 200 R CA 1.418 57.730 56.100 0.353 0.000 0.970 200 R CB -0.459 30.029 30.300 0.314 0.000 0.864 200 R HN 0.583 nan 8.270 nan 0.000 0.440 201 F N 1.599 121.689 119.950 0.234 0.000 2.134 201 F HA -0.099 4.429 4.527 0.002 0.000 0.299 201 F C 2.197 178.075 175.800 0.130 0.000 1.097 201 F CA 1.097 59.218 58.000 0.200 0.000 1.264 201 F CB -0.416 38.673 39.000 0.149 0.000 1.001 201 F HN -0.037 nan 8.300 nan 0.000 0.479 202 A N 0.462 123.288 122.820 0.011 0.000 1.877 202 A HA -0.020 4.301 4.320 0.001 0.000 0.216 202 A C 2.463 179.969 177.584 -0.130 0.000 1.186 202 A CA 1.866 53.830 52.037 -0.121 0.000 0.620 202 A CB -1.582 17.424 19.000 0.012 0.000 0.822 202 A HN 0.482 nan 8.150 nan 0.000 0.443 203 A N -1.420 121.378 122.820 -0.037 0.000 1.877 203 A HA -0.076 4.245 4.320 0.001 0.000 0.216 203 A C 1.520 178.987 177.584 -0.195 0.000 1.186 203 A CA 2.063 54.057 52.037 -0.072 0.000 0.620 203 A CB -0.403 18.599 19.000 0.003 0.000 0.822 203 A HN 0.558 nan 8.150 nan 0.000 0.443 204 K N -3.082 117.176 120.400 -0.237 0.000 3.529 204 K HA -0.234 4.087 4.320 0.001 0.000 0.313 204 K C 0.152 176.201 176.600 -0.918 0.000 1.316 204 K CA 1.669 57.694 56.287 -0.436 0.000 0.988 204 K CB -1.005 31.317 32.500 -0.297 0.000 1.252 204 K HN 0.527 nan 8.250 nan 0.000 0.438 205 K N 0.000 119.868 120.400 -0.886 0.000 2.780 205 K HA 0.000 4.321 4.320 0.001 0.000 0.191 205 K CA 0.000 55.816 56.287 -0.786 0.000 0.838 205 K CB 0.000 32.284 32.500 -0.359 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543