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 1gbu_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 4.020 125.259 121.223 0.027 0.000 2.319 2 L HA 0.528 4.868 4.340 -0.000 0.000 0.280 2 L C 0.794 177.678 176.870 0.023 0.000 1.099 2 L CA 0.176 55.039 54.840 0.039 0.000 0.828 2 L CB 1.626 43.726 42.059 0.068 0.000 1.150 2 L HN 0.858 nan 8.230 nan 0.000 0.442 3 S N 3.078 118.789 115.700 0.017 0.000 2.632 3 S HA 0.341 4.811 4.470 -0.000 0.000 0.267 3 S C -1.861 172.744 174.600 0.007 0.000 1.276 3 S CA -1.154 57.051 58.200 0.009 0.000 0.998 3 S CB 1.236 64.439 63.200 0.005 0.000 0.953 3 S HN 0.388 nan 8.310 nan 0.000 0.547 4 P HA -0.049 nan 4.420 nan 0.000 0.215 4 P C 1.560 178.859 177.300 -0.002 0.000 1.153 4 P CA 1.948 65.048 63.100 0.000 0.000 0.853 4 P CB -0.251 31.449 31.700 -0.001 0.000 0.788 5 A N -0.314 122.505 122.820 -0.001 0.000 1.933 5 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 5 A C 2.035 179.617 177.584 -0.003 0.000 1.175 5 A CA 2.041 54.076 52.037 -0.003 0.000 0.628 5 A CB -1.362 17.636 19.000 -0.004 0.000 0.814 5 A HN 0.090 nan 8.150 nan 0.000 0.444 6 D N -0.359 120.042 120.400 0.002 0.000 2.117 6 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 6 D C 1.959 178.253 176.300 -0.009 0.000 0.982 6 D CA 1.253 55.258 54.000 0.008 0.000 0.828 6 D CB -0.228 40.587 40.800 0.025 0.000 0.967 6 D HN 0.458 nan 8.370 nan 0.000 0.464 7 K N 0.038 120.433 120.400 -0.009 0.000 2.063 7 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 7 K C 2.146 178.720 176.600 -0.044 0.000 1.048 7 K CA 1.354 57.622 56.287 -0.031 0.000 0.928 7 K CB -0.153 32.337 32.500 -0.016 0.000 0.713 7 K HN 0.045 nan 8.250 nan 0.000 0.442 8 T N 1.343 115.883 114.554 -0.024 0.000 2.652 8 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 8 T C 1.573 176.263 174.700 -0.016 0.000 1.039 8 T CA 1.547 63.637 62.100 -0.018 0.000 1.153 8 T CB -0.334 68.529 68.868 -0.008 0.000 0.863 8 T HN 0.196 nan 8.240 nan 0.000 0.428 9 N N 0.718 119.410 118.700 -0.013 0.000 2.166 9 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 9 N C 1.911 177.419 175.510 -0.003 0.000 1.019 9 N CA 0.638 53.688 53.050 -0.001 0.000 0.856 9 N CB -0.709 37.779 38.487 0.002 0.000 0.993 9 N HN 0.199 nan 8.380 nan 0.000 0.426 10 V N 1.250 121.131 119.914 -0.056 0.000 2.307 10 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 10 V C 2.114 178.153 176.094 -0.091 0.000 1.045 10 V CA 1.495 63.706 62.300 -0.149 0.000 1.024 10 V CB -0.284 31.318 31.823 -0.369 0.000 0.651 10 V HN 0.290 nan 8.190 nan 0.000 0.449 11 K N 0.097 120.450 120.400 -0.079 0.000 2.097 11 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 11 K C 2.268 178.894 176.600 0.043 0.000 1.049 11 K CA 1.400 57.676 56.287 -0.019 0.000 0.933 11 K CB -0.384 32.096 32.500 -0.034 0.000 0.717 11 K HN 0.473 nan 8.250 nan 0.000 0.442 12 A N 1.414 124.253 122.820 0.032 0.000 1.873 12 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 12 A C 2.355 179.985 177.584 0.076 0.000 1.186 12 A CA 1.825 53.890 52.037 0.046 0.000 0.616 12 A CB -0.671 18.348 19.000 0.033 0.000 0.823 12 A HN 0.322 nan 8.150 nan 0.000 0.442 13 A N -1.759 121.122 122.820 0.101 0.000 1.897 13 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 13 A C 2.146 179.833 177.584 0.171 0.000 1.181 13 A CA 1.185 53.306 52.037 0.141 0.000 0.620 13 A CB -0.834 18.278 19.000 0.186 0.000 0.821 13 A HN 0.809 nan 8.150 nan 0.000 0.443 14 W N 0.794 122.086 121.300 -0.014 0.000 2.388 14 W HA -0.124 4.536 4.660 -0.000 0.000 0.294 14 W C 2.135 178.657 176.519 0.004 0.000 1.212 14 W CA 1.335 58.674 57.345 -0.009 0.000 1.271 14 W CB -0.368 29.051 29.460 -0.068 0.000 1.126 14 W HN 0.415 nan 8.180 nan 0.000 0.535 15 G N 1.142 110.036 108.800 0.156 0.000 2.529 15 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.219 15 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.219 15 G C 1.409 176.307 174.900 -0.003 0.000 1.177 15 G CA 1.728 46.868 45.100 0.066 0.000 0.773 15 G HN 0.174 nan 8.290 nan 0.000 0.573 16 K N 0.250 120.657 120.400 0.011 0.000 2.152 16 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 16 K C 2.465 179.057 176.600 -0.013 0.000 1.048 16 K CA 1.236 57.531 56.287 0.013 0.000 0.933 16 K CB -0.681 31.846 32.500 0.045 0.000 0.721 16 K HN 0.200 nan 8.250 nan 0.000 0.447 17 V N -0.259 119.591 119.914 -0.107 0.000 2.261 17 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 17 V C 1.697 177.641 176.094 -0.250 0.000 1.047 17 V CA 1.725 63.902 62.300 -0.206 0.000 1.015 17 V CB -1.222 30.289 31.823 -0.521 0.000 0.642 17 V HN 0.759 nan 8.190 nan 0.000 0.446 18 G N -0.139 108.497 108.800 -0.273 0.000 2.583 18 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.292 18 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.292 18 G C 0.894 175.618 174.900 -0.294 0.000 1.203 18 G CA 0.341 45.311 45.100 -0.217 0.000 0.987 18 G HN 1.308 nan 8.290 nan 0.000 0.554 19 A N -0.622 121.996 122.820 -0.337 0.000 2.252 19 A HA 0.389 4.709 4.320 -0.000 0.000 0.207 19 A C 1.509 178.786 177.584 -0.513 0.000 1.194 19 A CA 1.768 53.585 52.037 -0.366 0.000 0.809 19 A CB -0.502 18.309 19.000 -0.316 0.000 0.814 19 A HN 0.766 nan 8.150 nan 0.000 0.482 20 H N -1.447 117.327 119.070 -0.494 0.000 2.551 20 H HA 0.349 4.905 4.556 -0.000 0.000 0.271 20 H C 2.186 176.971 175.328 -0.906 0.000 0.984 20 H CA 0.383 55.963 56.048 -0.779 0.000 1.164 20 H CB 0.307 29.308 29.762 -1.269 0.000 1.437 20 H HN 0.508 nan 8.280 nan 0.000 0.550 21 A N 0.822 123.318 122.820 -0.541 0.000 1.915 21 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 21 A C 2.627 180.096 177.584 -0.192 0.000 1.198 21 A CA 2.027 53.826 52.037 -0.396 0.000 0.647 21 A CB -1.325 17.520 19.000 -0.259 0.000 0.825 21 A HN 0.546 nan 8.150 nan 0.000 0.456 22 G N -0.797 107.908 108.800 -0.157 0.000 2.433 22 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 22 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 22 G C 1.513 176.384 174.900 -0.047 0.000 1.186 22 G CA 1.234 46.293 45.100 -0.069 0.000 0.779 22 G HN 0.518 nan 8.290 nan 0.000 0.543 23 E N 0.282 120.427 120.200 -0.092 0.000 2.110 23 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 23 E C 2.208 178.862 176.600 0.091 0.000 0.988 23 E CA 0.929 57.322 56.400 -0.012 0.000 0.804 23 E CB -0.452 29.231 29.700 -0.028 0.000 0.745 23 E HN 0.476 nan 8.360 nan 0.000 0.458 24 Y N 0.187 120.406 120.300 -0.136 0.000 2.242 24 Y HA 0.016 4.566 4.550 0.000 0.000 0.291 24 Y C 2.548 178.410 175.900 -0.064 0.000 1.137 24 Y CA 0.894 58.894 58.100 -0.167 0.000 1.181 24 Y CB -1.371 36.935 38.460 -0.257 0.000 0.989 24 Y HN 0.159 nan 8.280 nan 0.000 0.527 25 G N -0.260 108.615 108.800 0.125 0.000 2.446 25 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 25 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 25 G C 1.983 176.916 174.900 0.056 0.000 1.168 25 G CA 1.386 46.541 45.100 0.090 0.000 0.771 25 G HN 0.466 nan 8.290 nan 0.000 0.551 26 A N 0.667 123.525 122.820 0.063 0.000 1.877 26 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 26 A C 2.171 179.795 177.584 0.066 0.000 1.186 26 A CA 2.021 54.101 52.037 0.071 0.000 0.620 26 A CB -0.532 18.513 19.000 0.075 0.000 0.822 26 A HN 0.478 nan 8.150 nan 0.000 0.443 27 E N -0.183 120.064 120.200 0.078 0.000 2.204 27 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 27 E C 2.019 178.624 176.600 0.009 0.000 0.990 27 E CA 0.904 57.344 56.400 0.067 0.000 0.821 27 E CB -0.217 29.540 29.700 0.095 0.000 0.750 27 E HN 0.555 nan 8.360 nan 0.000 0.477 28 A N 0.882 123.700 122.820 -0.003 0.000 1.898 28 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 28 A C 2.145 179.657 177.584 -0.120 0.000 1.181 28 A CA 0.881 52.891 52.037 -0.044 0.000 0.620 28 A CB -0.502 18.492 19.000 -0.010 0.000 0.819 28 A HN 0.279 nan 8.150 nan 0.000 0.442 29 L N -0.844 120.292 121.223 -0.146 0.000 2.017 29 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 29 L C 2.659 179.263 176.870 -0.443 0.000 1.073 29 L CA 1.901 56.502 54.840 -0.399 0.000 0.745 29 L CB -0.601 41.317 42.059 -0.235 0.000 0.894 29 L HN 0.575 nan 8.230 nan 0.000 0.432 30 E N 0.470 120.616 120.200 -0.090 0.000 2.118 30 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 30 E C 2.359 178.953 176.600 -0.009 0.000 0.992 30 E CA 1.114 57.553 56.400 0.065 0.000 0.804 30 E CB 0.111 29.888 29.700 0.129 0.000 0.741 30 E HN 0.347 nan 8.360 nan 0.000 0.458 31 R N -0.077 120.382 120.500 -0.069 0.000 2.096 31 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 31 R C 2.529 178.780 176.300 -0.081 0.000 1.127 31 R CA 1.644 57.699 56.100 -0.075 0.000 0.968 31 R CB -0.305 29.946 30.300 -0.082 0.000 0.861 31 R HN 0.344 nan 8.270 nan 0.000 0.440 32 M N 0.156 119.685 119.600 -0.119 0.000 2.067 32 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 32 M C 1.468 177.778 176.300 0.017 0.000 1.069 32 M CA 1.836 57.113 55.300 -0.039 0.000 1.117 32 M CB -0.072 32.400 32.600 -0.214 0.000 1.334 32 M HN -0.002 nan 8.290 nan 0.000 0.407 33 F N 0.734 120.719 119.950 0.058 0.000 2.126 33 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 33 F C 2.113 177.922 175.800 0.015 0.000 1.096 33 F CA 1.280 59.304 58.000 0.040 0.000 1.255 33 F CB -1.170 37.828 39.000 -0.003 0.000 0.997 33 F HN 0.157 nan 8.300 nan 0.000 0.479 34 L N -1.309 119.995 121.223 0.134 0.000 2.072 34 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 34 L C 2.471 179.292 176.870 -0.082 0.000 1.079 34 L CA 1.175 56.033 54.840 0.031 0.000 0.752 34 L CB -0.817 41.237 42.059 -0.009 0.000 0.906 34 L HN 0.047 nan 8.230 nan 0.000 0.436 35 S N -0.657 114.919 115.700 -0.206 0.000 2.371 35 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 35 S C 0.344 174.544 174.600 -0.666 0.000 1.029 35 S CA 0.954 58.819 58.200 -0.558 0.000 0.978 35 S CB -0.019 62.674 63.200 -0.845 0.000 0.833 35 S HN 0.152 nan 8.310 nan 0.000 0.466 36 F N 1.459 121.458 119.950 0.081 0.000 2.451 36 F HA 0.396 4.922 4.527 -0.001 0.000 0.367 36 F C -2.058 173.821 175.800 0.132 0.000 1.100 36 F CA -2.542 55.512 58.000 0.090 0.000 1.171 36 F CB 1.237 40.285 39.000 0.081 0.000 1.405 36 F HN -0.015 nan 8.300 nan 0.000 0.482 37 P HA -0.123 nan 4.420 nan 0.000 0.226 37 P C 1.595 179.020 177.300 0.208 0.000 1.153 37 P CA 1.255 64.472 63.100 0.195 0.000 0.777 37 P CB -0.166 31.604 31.700 0.118 0.000 0.794 38 T N -2.579 112.105 114.554 0.217 0.000 2.929 38 T HA -0.133 4.217 4.350 -0.000 0.000 0.271 38 T C 1.719 176.580 174.700 0.268 0.000 1.085 38 T CA 1.951 64.166 62.100 0.192 0.000 1.125 38 T CB -1.756 67.211 68.868 0.165 0.000 0.874 38 T HN 0.235 nan 8.240 nan 0.000 0.494 39 T N -0.317 114.452 114.554 0.358 0.000 3.007 39 T HA 0.082 4.432 4.350 -0.000 0.000 0.270 39 T C 1.747 176.822 174.700 0.625 0.000 1.107 39 T CA 0.626 63.025 62.100 0.497 0.000 1.118 39 T CB -0.441 68.677 68.868 0.417 0.000 0.889 39 T HN 0.457 nan 8.240 nan 0.000 0.506 40 K N 1.382 122.039 120.400 0.428 0.000 2.365 40 K HA -0.011 4.309 4.320 -0.000 0.000 0.199 40 K C 2.515 179.219 176.600 0.174 0.000 1.045 40 K CA 1.320 57.744 56.287 0.227 0.000 0.962 40 K CB -0.335 32.195 32.500 0.050 0.000 0.759 40 K HN 0.642 nan 8.250 nan 0.000 0.469 41 T N -1.756 112.861 114.554 0.105 0.000 3.025 41 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 41 T C 1.328 175.871 174.700 -0.261 0.000 1.126 41 T CA 0.957 62.987 62.100 -0.117 0.000 1.105 41 T CB -0.305 68.424 68.868 -0.232 0.000 0.884 41 T HN 0.216 nan 8.240 nan 0.000 0.522 42 Y N -0.354 119.971 120.300 0.041 0.000 2.482 42 Y HA 0.442 4.992 4.550 -0.000 0.000 0.270 42 Y C 0.396 176.004 175.900 -0.487 0.000 1.152 42 Y CA -0.754 57.207 58.100 -0.232 0.000 1.292 42 Y CB 0.326 38.554 38.460 -0.387 0.000 1.070 42 Y HN 0.245 nan 8.280 nan 0.000 0.528 43 F N 0.454 120.386 119.950 -0.029 0.000 2.623 43 F HA 0.327 4.854 4.527 -0.000 0.000 0.361 43 F C -1.848 173.871 175.800 -0.135 0.000 1.469 43 F CA -2.071 55.760 58.000 -0.281 0.000 1.126 43 F CB 0.802 39.395 39.000 -0.680 0.000 1.221 43 F HN -0.126 nan 8.300 nan 0.000 0.536 44 P HA -0.173 nan 4.420 nan 0.000 0.226 44 P C 1.041 178.464 177.300 0.205 0.000 1.153 44 P CA 1.465 64.645 63.100 0.134 0.000 0.777 44 P CB -0.106 31.640 31.700 0.077 0.000 0.794 45 H N -2.973 116.166 119.070 0.116 0.000 2.539 45 H HA 0.236 4.792 4.556 -0.000 0.000 0.269 45 H C -0.004 175.533 175.328 0.348 0.000 0.980 45 H CA -0.547 55.616 56.048 0.192 0.000 1.152 45 H CB -0.679 29.197 29.762 0.189 0.000 1.407 45 H HN 0.007 nan 8.280 nan 0.000 0.564 46 F N 1.671 121.495 119.950 -0.210 0.000 2.483 46 F HA 0.276 4.803 4.527 -0.000 0.000 0.329 46 F C 0.411 176.134 175.800 -0.128 0.000 1.064 46 F CA -1.818 56.058 58.000 -0.207 0.000 0.986 46 F CB 1.455 40.295 39.000 -0.266 0.000 1.218 46 F HN -0.042 nan 8.300 nan 0.000 0.484 47 D N 2.322 122.746 120.400 0.039 0.000 2.313 47 D HA 0.200 4.840 4.640 -0.000 0.000 0.239 47 D C 0.224 176.524 176.300 -0.001 0.000 1.142 47 D CA 0.072 54.071 54.000 -0.002 0.000 0.847 47 D CB 0.727 41.505 40.800 -0.036 0.000 1.082 47 D HN 0.495 nan 8.370 nan 0.000 0.480 48 L N 2.392 123.594 121.223 -0.035 0.000 2.653 48 L HA 0.126 4.465 4.340 -0.000 0.000 0.231 48 L C 0.954 177.827 176.870 0.005 0.000 1.153 48 L CA -0.231 54.559 54.840 -0.083 0.000 0.933 48 L CB -0.037 41.849 42.059 -0.289 0.000 1.175 48 L HN 0.193 nan 8.230 nan 0.000 0.473 49 S N -0.659 115.051 115.700 0.016 0.000 2.566 49 S HA -0.043 4.427 4.470 -0.000 0.000 0.280 49 S C 0.162 174.808 174.600 0.077 0.000 1.343 49 S CA -0.186 58.040 58.200 0.043 0.000 1.036 49 S CB 0.183 63.392 63.200 0.015 0.000 0.866 49 S HN 0.285 nan 8.310 nan 0.000 0.526 50 H N 0.630 119.717 119.070 0.028 0.000 3.004 50 H HA 0.348 4.904 4.556 -0.000 0.000 0.316 50 H C 1.266 176.610 175.328 0.026 0.000 1.014 50 H CA 1.262 57.330 56.048 0.034 0.000 1.454 50 H CB -0.328 29.449 29.762 0.026 0.000 1.472 50 H HN 0.780 nan 8.280 nan 0.000 0.571 51 G N 2.990 111.485 108.800 -0.508 0.000 2.194 51 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.236 51 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.236 51 G C 0.525 175.329 174.900 -0.160 0.000 0.987 51 G CA 0.267 45.125 45.100 -0.404 0.000 0.635 51 G HN 0.920 nan 8.290 nan 0.000 0.520 52 S N 0.747 116.393 115.700 -0.090 0.000 2.593 52 S HA 0.431 4.901 4.470 -0.000 0.000 0.300 52 S C 1.902 176.469 174.600 -0.054 0.000 1.267 52 S CA 0.839 59.004 58.200 -0.058 0.000 1.065 52 S CB 0.791 63.973 63.200 -0.029 0.000 0.807 52 S HN 1.693 nan 8.310 nan 0.000 0.499 53 A N 4.801 127.577 122.820 -0.074 0.000 1.969 53 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 53 A C 2.120 179.647 177.584 -0.095 0.000 1.169 53 A CA 1.471 53.467 52.037 -0.069 0.000 0.635 53 A CB -0.515 18.443 19.000 -0.071 0.000 0.810 53 A HN 0.951 nan 8.150 nan 0.000 0.445 54 Q N -0.580 119.110 119.800 -0.183 0.000 2.119 54 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 54 Q C 2.088 178.000 176.000 -0.145 0.000 0.972 54 Q CA 1.531 57.096 55.803 -0.396 0.000 0.847 54 Q CB -0.275 27.962 28.738 -0.834 0.000 0.903 54 Q HN 0.502 nan 8.270 nan 0.000 0.433 55 V N 1.118 121.042 119.914 0.017 0.000 2.379 55 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 55 V C 2.042 178.247 176.094 0.184 0.000 1.044 55 V CA 1.638 64.080 62.300 0.237 0.000 1.036 55 V CB -0.391 31.574 31.823 0.236 0.000 0.664 55 V HN 0.271 nan 8.190 nan 0.000 0.453 56 K N 0.245 120.696 120.400 0.086 0.000 2.044 56 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 56 K C 2.220 178.864 176.600 0.072 0.000 1.049 56 K CA 1.734 58.056 56.287 0.060 0.000 0.927 56 K CB -0.730 31.780 32.500 0.016 0.000 0.713 56 K HN 0.562 nan 8.250 nan 0.000 0.443 57 G N -0.009 108.835 108.800 0.072 0.000 2.421 57 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.216 57 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.216 57 G C 1.335 176.337 174.900 0.170 0.000 1.171 57 G CA 1.215 46.367 45.100 0.087 0.000 0.775 57 G HN 0.344 nan 8.290 nan 0.000 0.543 58 H N 0.742 119.912 119.070 0.168 0.000 2.395 58 H HA 0.069 4.625 4.556 -0.000 0.000 0.299 58 H C 2.658 178.106 175.328 0.200 0.000 1.070 58 H CA 1.575 57.787 56.048 0.274 0.000 1.356 58 H CB -0.542 29.523 29.762 0.505 0.000 1.401 58 H HN 0.223 nan 8.280 nan 0.000 0.524 59 G N 0.886 109.733 108.800 0.078 0.000 2.446 59 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.217 59 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.217 59 G C 1.809 176.710 174.900 0.001 0.000 1.168 59 G CA 0.666 45.773 45.100 0.011 0.000 0.771 59 G HN 0.277 nan 8.290 nan 0.000 0.551 60 K N 0.746 121.162 120.400 0.027 0.000 2.063 60 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 60 K C 2.495 179.119 176.600 0.039 0.000 1.048 60 K CA 1.346 57.651 56.287 0.031 0.000 0.928 60 K CB -0.304 32.215 32.500 0.032 0.000 0.713 60 K HN 0.266 nan 8.250 nan 0.000 0.442 61 K N 0.118 120.536 120.400 0.030 0.000 2.026 61 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 61 K C 2.139 178.760 176.600 0.034 0.000 1.048 61 K CA 1.265 57.580 56.287 0.048 0.000 0.929 61 K CB -0.125 32.424 32.500 0.082 0.000 0.713 61 K HN -0.065 nan 8.250 nan 0.000 0.439 62 V N 1.327 121.208 119.914 -0.054 0.000 2.255 62 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 62 V C 2.349 178.505 176.094 0.103 0.000 1.051 62 V CA 2.102 64.400 62.300 -0.003 0.000 1.018 62 V CB -0.708 31.065 31.823 -0.083 0.000 0.641 62 V HN 0.401 nan 8.190 nan 0.000 0.445 63 A N 0.005 122.904 122.820 0.130 0.000 1.892 63 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 63 A C 1.971 179.725 177.584 0.283 0.000 1.188 63 A CA 2.330 54.519 52.037 0.254 0.000 0.631 63 A CB -0.812 18.293 19.000 0.175 0.000 0.822 63 A HN 0.568 nan 8.150 nan 0.000 0.447 64 D N -0.154 120.352 120.400 0.176 0.000 2.178 64 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 64 D C 2.132 178.523 176.300 0.152 0.000 0.980 64 D CA 1.439 55.535 54.000 0.161 0.000 0.842 64 D CB -0.393 40.472 40.800 0.109 0.000 0.948 64 D HN 0.467 nan 8.370 nan 0.000 0.472 65 A N 0.323 123.221 122.820 0.129 0.000 1.929 65 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 65 A C 2.322 179.952 177.584 0.077 0.000 1.176 65 A CA 0.618 52.715 52.037 0.101 0.000 0.628 65 A CB -0.556 18.501 19.000 0.095 0.000 0.816 65 A HN 0.192 nan 8.150 nan 0.000 0.444 66 L N -0.766 120.507 121.223 0.084 0.000 2.109 66 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 66 L C 2.743 179.516 176.870 -0.161 0.000 1.086 66 L CA 1.566 56.372 54.840 -0.056 0.000 0.760 66 L CB -0.813 41.206 42.059 -0.066 0.000 0.910 66 L HN 0.340 nan 8.230 nan 0.000 0.437 67 T N -0.455 114.164 114.554 0.108 0.000 2.652 67 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 67 T C 1.690 176.438 174.700 0.080 0.000 1.039 67 T CA 1.918 64.137 62.100 0.198 0.000 1.153 67 T CB -0.358 68.746 68.868 0.392 0.000 0.863 67 T HN 0.263 nan 8.240 nan 0.000 0.428 68 N N 1.315 120.084 118.700 0.115 0.000 2.104 68 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 68 N C 1.907 177.522 175.510 0.174 0.000 1.024 68 N CA 1.636 54.783 53.050 0.162 0.000 0.853 68 N CB -0.541 38.028 38.487 0.136 0.000 1.008 68 N HN 0.391 nan 8.380 nan 0.000 0.424 69 A N -0.012 122.867 122.820 0.097 0.000 1.883 69 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 69 A C 2.471 180.139 177.584 0.140 0.000 1.186 69 A CA 1.830 53.942 52.037 0.126 0.000 0.624 69 A CB -1.032 18.028 19.000 0.100 0.000 0.822 69 A HN 0.167 nan 8.150 nan 0.000 0.444 70 V N -0.087 119.818 119.914 -0.014 0.000 2.332 70 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 70 V C 3.007 179.037 176.094 -0.107 0.000 1.055 70 V CA 2.094 64.279 62.300 -0.192 0.000 1.038 70 V CB -1.256 30.296 31.823 -0.451 0.000 0.651 70 V HN 0.627 nan 8.190 nan 0.000 0.450 71 A N -1.218 121.546 122.820 -0.093 0.000 2.067 71 A HA -0.166 4.153 4.320 -0.000 0.000 0.219 71 A C 1.577 178.903 177.584 -0.429 0.000 1.158 71 A CA 1.513 53.413 52.037 -0.228 0.000 0.661 71 A CB -0.552 18.324 19.000 -0.207 0.000 0.801 71 A HN 0.768 nan 8.150 nan 0.000 0.452 72 H N -2.199 116.879 119.070 0.013 0.000 2.492 72 H HA 0.269 4.825 4.556 -0.000 0.000 0.264 72 H C 1.180 176.526 175.328 0.029 0.000 1.150 72 H CA 0.198 56.258 56.048 0.019 0.000 0.962 72 H CB 0.699 30.472 29.762 0.019 0.000 1.766 72 H HN 0.144 nan 8.280 nan 0.000 0.589 73 V N 0.433 120.393 119.914 0.077 0.000 2.453 73 V HA -0.250 3.870 4.120 -0.000 0.000 0.252 73 V C 1.181 177.319 176.094 0.075 0.000 1.068 73 V CA 2.276 64.631 62.300 0.092 0.000 1.070 73 V CB 0.047 31.896 31.823 0.044 0.000 0.664 73 V HN 0.562 nan 8.190 nan 0.000 0.461 74 D N -0.737 119.698 120.400 0.058 0.000 2.355 74 D HA 0.016 4.656 4.640 -0.000 0.000 0.218 74 D C 0.582 176.916 176.300 0.058 0.000 1.004 74 D CA 0.760 54.789 54.000 0.048 0.000 0.880 74 D CB 0.253 41.072 40.800 0.032 0.000 0.911 74 D HN 0.512 nan 8.370 nan 0.000 0.528 75 D N -0.340 120.112 120.400 0.087 0.000 2.940 75 D HA 0.161 4.801 4.640 -0.000 0.000 0.366 75 D C 1.508 177.838 176.300 0.050 0.000 1.446 75 D CA -0.142 53.898 54.000 0.067 0.000 0.780 75 D CB 0.127 40.977 40.800 0.084 0.000 1.206 75 D HN -0.148 nan 8.370 nan 0.000 0.454 76 M N 0.201 119.828 119.600 0.045 0.000 2.088 76 M HA -0.132 4.348 4.480 -0.000 0.000 0.256 76 M C -0.762 175.527 176.300 -0.019 0.000 1.071 76 M CA 2.117 57.428 55.300 0.018 0.000 1.097 76 M CB -1.211 31.389 32.600 -0.000 0.000 1.315 76 M HN 0.087 nan 8.290 nan 0.000 0.406 77 P HA -0.160 nan 4.420 nan 0.000 0.216 77 P C 0.820 178.102 177.300 -0.029 0.000 1.150 77 P CA 1.545 64.625 63.100 -0.033 0.000 0.843 77 P CB -0.251 31.432 31.700 -0.028 0.000 0.787 78 N N -0.321 118.360 118.700 -0.032 0.000 2.109 78 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 78 N C 1.695 177.165 175.510 -0.067 0.000 1.034 78 N CA 1.485 54.509 53.050 -0.043 0.000 0.846 78 N CB -0.979 37.481 38.487 -0.046 0.000 1.010 78 N HN -0.070 nan 8.380 nan 0.000 0.425 79 A N 0.366 123.125 122.820 -0.103 0.000 1.940 79 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 79 A C 1.928 179.476 177.584 -0.060 0.000 1.176 79 A CA 1.093 53.042 52.037 -0.146 0.000 0.631 79 A CB -0.634 18.248 19.000 -0.196 0.000 0.814 79 A HN 0.395 nan 8.150 nan 0.000 0.446 80 L N -0.722 120.480 121.223 -0.034 0.000 2.628 80 L HA 0.090 4.429 4.340 -0.000 0.000 0.229 80 L C 2.270 179.143 176.870 0.004 0.000 1.137 80 L CA 0.487 55.321 54.840 -0.010 0.000 0.909 80 L CB -0.027 42.013 42.059 -0.031 0.000 1.137 80 L HN 0.438 nan 8.230 nan 0.000 0.470 81 S N 0.894 116.592 115.700 -0.002 0.000 2.383 81 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 81 S C 2.175 176.795 174.600 0.033 0.000 1.030 81 S CA 1.623 59.829 58.200 0.010 0.000 1.002 81 S CB 0.146 63.348 63.200 0.003 0.000 0.829 81 S HN 0.523 nan 8.310 nan 0.000 0.467 82 A N 1.202 124.045 122.820 0.037 0.000 1.930 82 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 82 A C 2.224 179.858 177.584 0.083 0.000 1.175 82 A CA 1.125 53.194 52.037 0.054 0.000 0.627 82 A CB -0.665 18.363 19.000 0.046 0.000 0.815 82 A HN 0.561 nan 8.150 nan 0.000 0.443 83 L N -0.562 120.724 121.223 0.104 0.000 2.093 83 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 83 L C 2.826 179.848 176.870 0.252 0.000 1.085 83 L CA 1.509 56.469 54.840 0.200 0.000 0.755 83 L CB -0.481 41.683 42.059 0.175 0.000 0.904 83 L HN 0.368 nan 8.230 nan 0.000 0.435 84 S N -0.161 115.607 115.700 0.115 0.000 2.359 84 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 84 S C 1.476 176.104 174.600 0.046 0.000 1.035 84 S CA 1.522 59.767 58.200 0.075 0.000 1.018 84 S CB -0.257 62.953 63.200 0.017 0.000 0.876 84 S HN 0.436 nan 8.310 nan 0.000 0.448 85 D N 1.114 121.535 120.400 0.035 0.000 2.106 85 D HA -0.107 4.532 4.640 -0.000 0.000 0.191 85 D C 1.925 178.203 176.300 -0.037 0.000 0.997 85 D CA 0.779 54.788 54.000 0.014 0.000 0.834 85 D CB -0.610 40.250 40.800 0.100 0.000 0.956 85 D HN 0.209 nan 8.370 nan 0.000 0.448 86 L N 0.413 121.654 121.223 0.029 0.000 1.990 86 L HA -0.221 4.118 4.340 -0.000 0.000 0.213 86 L C 1.988 178.811 176.870 -0.078 0.000 1.072 86 L CA 2.034 56.864 54.840 -0.018 0.000 0.755 86 L CB -0.702 41.346 42.059 -0.017 0.000 0.889 86 L HN 0.116 nan 8.230 nan 0.000 0.432 87 H N -1.066 118.004 119.070 0.001 0.000 2.436 87 H HA 0.181 4.737 4.556 -0.000 0.000 0.294 87 H C 2.094 177.288 175.328 -0.223 0.000 1.048 87 H CA 1.086 57.164 56.048 0.051 0.000 1.353 87 H CB -0.238 29.708 29.762 0.307 0.000 1.414 87 H HN 0.496 nan 8.280 nan 0.000 0.536 88 A N 0.224 122.846 122.820 -0.331 0.000 1.929 88 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 88 A C 1.265 178.395 177.584 -0.756 0.000 1.176 88 A CA 1.436 52.932 52.037 -0.902 0.000 0.628 88 A CB -0.048 18.467 19.000 -0.808 0.000 0.816 88 A HN 0.461 nan 8.150 nan 0.000 0.444 89 H N -2.320 116.645 119.070 -0.174 0.000 3.046 89 H HA 0.247 4.803 4.556 -0.000 0.000 0.262 89 H C 1.544 176.812 175.328 -0.100 0.000 1.044 89 H CA 0.900 56.873 56.048 -0.126 0.000 1.209 89 H CB 0.504 30.220 29.762 -0.076 0.000 1.507 89 H HN 0.570 nan 8.280 nan 0.000 0.507 90 K N 0.825 121.209 120.400 -0.028 0.000 2.363 90 K HA 0.165 4.485 4.320 -0.000 0.000 0.215 90 K C 1.766 178.324 176.600 -0.071 0.000 1.179 90 K CA 0.010 56.272 56.287 -0.041 0.000 0.856 90 K CB 0.428 32.905 32.500 -0.039 0.000 1.371 90 K HN -0.046 nan 8.250 nan 0.000 0.455 91 L N 1.104 122.265 121.223 -0.103 0.000 1.994 91 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 91 L C 0.587 177.455 176.870 -0.004 0.000 1.071 91 L CA 1.132 55.918 54.840 -0.090 0.000 0.745 91 L CB -0.362 41.586 42.059 -0.186 0.000 0.892 91 L HN 0.321 nan 8.230 nan 0.000 0.431 92 R N -0.548 119.936 120.500 -0.027 0.000 3.336 92 R HA -0.129 4.211 4.340 -0.000 0.000 0.260 92 R C -0.718 175.701 176.300 0.199 0.000 1.032 92 R CA -0.210 55.884 56.100 -0.011 0.000 0.693 92 R CB -2.041 28.242 30.300 -0.029 0.000 1.134 92 R HN 0.103 nan 8.270 nan 0.000 0.433 93 V N 1.249 121.289 119.914 0.211 0.000 2.572 93 V HA 0.003 4.123 4.120 -0.000 0.000 0.291 93 V C 1.174 177.435 176.094 0.278 0.000 1.039 93 V CA -0.123 62.154 62.300 -0.038 0.000 1.055 93 V CB 1.220 32.846 31.823 -0.327 0.000 0.969 93 V HN 0.196 nan 8.190 nan 0.000 0.482 94 D N 6.658 127.204 120.400 0.243 0.000 2.488 94 D HA 0.031 4.671 4.640 -0.000 0.000 0.238 94 D C -1.490 174.923 176.300 0.189 0.000 1.138 94 D CA -1.200 52.952 54.000 0.253 0.000 0.873 94 D CB 1.860 42.802 40.800 0.237 0.000 1.183 94 D HN 0.251 nan 8.370 nan 0.000 0.458 95 P HA -0.215 nan 4.420 nan 0.000 0.217 95 P C 1.620 179.000 177.300 0.134 0.000 1.151 95 P CA 1.379 64.507 63.100 0.046 0.000 0.849 95 P CB -0.052 31.546 31.700 -0.170 0.000 0.787 96 V N -1.571 118.383 119.914 0.068 0.000 2.370 96 V HA -0.310 3.810 4.120 -0.000 0.000 0.252 96 V C 1.859 177.952 176.094 -0.002 0.000 1.068 96 V CA 2.296 64.611 62.300 0.025 0.000 1.061 96 V CB -1.568 30.262 31.823 0.013 0.000 0.656 96 V HN 0.100 nan 8.190 nan 0.000 0.455 97 N N 0.085 118.775 118.700 -0.017 0.000 2.309 97 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 97 N C 1.615 177.015 175.510 -0.185 0.000 1.018 97 N CA 1.896 54.864 53.050 -0.137 0.000 0.876 97 N CB -0.424 37.910 38.487 -0.254 0.000 0.972 97 N HN 0.640 nan 8.380 nan 0.000 0.434 98 F N 2.098 121.976 119.950 -0.121 0.000 2.171 98 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 98 F C 2.475 178.213 175.800 -0.104 0.000 1.090 98 F CA 1.018 58.945 58.000 -0.123 0.000 1.293 98 F CB -0.242 38.660 39.000 -0.164 0.000 1.013 98 F HN 0.022 nan 8.300 nan 0.000 0.486 99 K N 1.185 121.618 120.400 0.055 0.000 2.097 99 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 99 K C 1.907 178.480 176.600 -0.046 0.000 1.049 99 K CA 1.475 57.757 56.287 -0.009 0.000 0.933 99 K CB -0.450 32.014 32.500 -0.061 0.000 0.717 99 K HN 0.336 nan 8.250 nan 0.000 0.442 100 L N 0.774 121.906 121.223 -0.151 0.000 2.027 100 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 100 L C 2.685 179.548 176.870 -0.012 0.000 1.074 100 L CA 0.546 55.227 54.840 -0.266 0.000 0.745 100 L CB -0.615 41.148 42.059 -0.494 0.000 0.898 100 L HN 0.183 nan 8.230 nan 0.000 0.433 101 L N -0.341 120.860 121.223 -0.038 0.000 2.046 101 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 101 L C 2.618 179.513 176.870 0.043 0.000 1.077 101 L CA 1.696 56.529 54.840 -0.012 0.000 0.747 101 L CB -0.593 41.421 42.059 -0.074 0.000 0.896 101 L HN 0.081 nan 8.230 nan 0.000 0.432 102 S N -1.146 114.590 115.700 0.061 0.000 2.365 102 S HA -0.317 4.153 4.470 -0.000 0.000 0.225 102 S C 1.943 176.617 174.600 0.124 0.000 1.039 102 S CA 1.603 59.858 58.200 0.092 0.000 1.033 102 S CB -0.662 62.589 63.200 0.085 0.000 0.887 102 S HN 0.790 nan 8.310 nan 0.000 0.447 103 H N 0.738 119.845 119.070 0.061 0.000 2.290 103 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 103 H C 2.148 177.534 175.328 0.096 0.000 1.087 103 H CA 1.960 58.066 56.048 0.097 0.000 1.291 103 H CB -0.884 28.944 29.762 0.110 0.000 1.369 103 H HN 0.406 nan 8.280 nan 0.000 0.492 104 C N 0.298 119.581 119.300 -0.028 0.000 2.435 104 C HA -0.049 4.411 4.460 -0.000 0.000 0.279 104 C C 2.816 177.746 174.990 -0.100 0.000 1.321 104 C CA 0.394 59.349 59.018 -0.105 0.000 1.752 104 C CB -1.057 26.691 27.740 0.013 0.000 1.959 104 C HN 0.532 nan 8.230 nan 0.000 0.500 105 L N 0.016 121.225 121.223 -0.024 0.000 2.027 105 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 105 L C 2.433 179.287 176.870 -0.026 0.000 1.074 105 L CA 1.603 56.459 54.840 0.026 0.000 0.745 105 L CB -1.603 40.530 42.059 0.123 0.000 0.898 105 L HN 0.204 nan 8.230 nan 0.000 0.433 106 L N -0.757 120.455 121.223 -0.019 0.000 2.012 106 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 106 L C 2.622 179.309 176.870 -0.305 0.000 1.073 106 L CA 1.377 56.179 54.840 -0.062 0.000 0.748 106 L CB -0.876 41.230 42.059 0.079 0.000 0.891 106 L HN 0.004 nan 8.230 nan 0.000 0.431 107 V N -0.950 118.766 119.914 -0.331 0.000 2.282 107 V HA -0.376 3.744 4.120 -0.000 0.000 0.249 107 V C 2.424 178.313 176.094 -0.343 0.000 1.057 107 V CA 2.329 64.414 62.300 -0.359 0.000 1.032 107 V CB -1.090 30.520 31.823 -0.356 0.000 0.645 107 V HN 0.515 nan 8.190 nan 0.000 0.447 108 T N 0.356 114.756 114.554 -0.258 0.000 2.821 108 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 108 T C 1.842 176.356 174.700 -0.310 0.000 1.046 108 T CA 1.469 63.438 62.100 -0.219 0.000 1.139 108 T CB -0.265 68.523 68.868 -0.133 0.000 0.871 108 T HN 0.334 nan 8.240 nan 0.000 0.454 109 L N 0.812 121.821 121.223 -0.357 0.000 2.056 109 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 109 L C 3.117 179.623 176.870 -0.608 0.000 1.078 109 L CA 1.168 55.769 54.840 -0.397 0.000 0.749 109 L CB -0.820 41.118 42.059 -0.202 0.000 0.901 109 L HN 0.227 nan 8.230 nan 0.000 0.433 110 A N 0.398 122.618 122.820 -1.000 0.000 1.940 110 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 110 A C 2.483 179.760 177.584 -0.512 0.000 1.176 110 A CA 1.787 53.154 52.037 -1.116 0.000 0.631 110 A CB -0.632 17.734 19.000 -1.057 0.000 0.814 110 A HN 0.404 nan 8.150 nan 0.000 0.446 111 A N -2.137 120.410 122.820 -0.455 0.000 2.119 111 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 111 A C 1.881 179.147 177.584 -0.530 0.000 1.153 111 A CA 1.279 53.055 52.037 -0.435 0.000 0.692 111 A CB -0.587 18.139 19.000 -0.456 0.000 0.799 111 A HN 0.682 nan 8.150 nan 0.000 0.458 112 H N -1.645 117.190 119.070 -0.391 0.000 2.750 112 H HA 0.318 4.874 4.556 -0.000 0.000 0.263 112 H C -0.132 175.060 175.328 -0.225 0.000 0.964 112 H CA 0.263 56.085 56.048 -0.377 0.000 1.205 112 H CB 0.466 29.761 29.762 -0.778 0.000 1.454 112 H HN 0.266 nan 8.280 nan 0.000 0.503 113 L N 3.529 124.692 121.223 -0.101 0.000 2.599 113 L HA 0.185 4.525 4.340 -0.000 0.000 0.241 113 L C -1.582 175.297 176.870 0.014 0.000 1.207 113 L CA -1.388 53.444 54.840 -0.014 0.000 0.987 113 L CB 1.463 43.537 42.059 0.025 0.000 1.318 113 L HN -0.036 nan 8.230 nan 0.000 0.458 114 P HA -0.188 nan 4.420 nan 0.000 0.215 114 P C 1.284 178.617 177.300 0.056 0.000 1.153 114 P CA 1.364 64.474 63.100 0.017 0.000 0.853 114 P CB 0.554 32.247 31.700 -0.012 0.000 0.788 115 A N 0.438 123.289 122.820 0.052 0.000 1.935 115 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 115 A C 2.070 179.699 177.584 0.075 0.000 1.178 115 A CA 0.941 53.010 52.037 0.054 0.000 0.640 115 A CB -0.622 18.402 19.000 0.039 0.000 0.825 115 A HN 0.162 nan 8.150 nan 0.000 0.447 116 E N -0.836 119.423 120.200 0.098 0.000 2.299 116 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 116 E C 0.189 176.888 176.600 0.165 0.000 0.998 116 E CA 0.178 56.647 56.400 0.114 0.000 0.851 116 E CB -0.470 29.297 29.700 0.112 0.000 0.795 116 E HN 0.492 nan 8.360 nan 0.000 0.492 117 F N 3.154 123.114 119.950 0.016 0.000 2.669 117 F HA 0.184 4.711 4.527 -0.000 0.000 0.353 117 F C 0.319 176.147 175.800 0.047 0.000 1.192 117 F CA -0.215 57.798 58.000 0.022 0.000 1.317 117 F CB -0.175 38.812 39.000 -0.022 0.000 1.652 117 F HN -0.292 nan 8.300 nan 0.000 0.608 118 T N 2.857 117.368 114.554 -0.072 0.000 2.766 118 T HA 0.082 4.432 4.350 -0.000 0.000 0.295 118 T C -1.188 173.404 174.700 -0.180 0.000 1.024 118 T CA -1.045 61.008 62.100 -0.078 0.000 1.018 118 T CB 1.235 70.079 68.868 -0.040 0.000 1.002 118 T HN 0.156 nan 8.240 nan 0.000 0.532 119 P HA -0.049 nan 4.420 nan 0.000 0.215 119 P C 1.141 178.357 177.300 -0.141 0.000 1.153 119 P CA 1.128 64.150 63.100 -0.130 0.000 0.853 119 P CB -0.032 31.617 31.700 -0.085 0.000 0.788 120 A N -0.725 122.037 122.820 -0.097 0.000 1.902 120 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 120 A C 2.348 179.891 177.584 -0.068 0.000 1.181 120 A CA 1.775 53.770 52.037 -0.071 0.000 0.623 120 A CB -1.632 17.342 19.000 -0.043 0.000 0.818 120 A HN 0.041 nan 8.150 nan 0.000 0.443 121 V N -0.581 119.279 119.914 -0.090 0.000 2.379 121 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 121 V C 2.379 178.419 176.094 -0.091 0.000 1.044 121 V CA 2.144 64.406 62.300 -0.063 0.000 1.036 121 V CB -1.044 30.765 31.823 -0.025 0.000 0.664 121 V HN 0.856 nan 8.190 nan 0.000 0.453 122 H N 0.421 119.209 119.070 -0.470 0.000 2.289 122 H HA -0.253 4.303 4.556 0.000 0.000 0.296 122 H C 2.246 177.483 175.328 -0.152 0.000 1.091 122 H CA 1.751 57.460 56.048 -0.565 0.000 1.274 122 H CB 0.055 29.305 29.762 -0.854 0.000 1.364 122 H HN 0.416 nan 8.280 nan 0.000 0.490 123 A N 0.140 122.937 122.820 -0.038 0.000 1.902 123 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 123 A C 2.603 180.214 177.584 0.045 0.000 1.181 123 A CA 1.814 53.835 52.037 -0.027 0.000 0.623 123 A CB -0.767 18.186 19.000 -0.078 0.000 0.818 123 A HN 0.543 nan 8.150 nan 0.000 0.443 124 S N 0.064 115.790 115.700 0.043 0.000 2.368 124 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 124 S C 1.846 176.531 174.600 0.140 0.000 1.030 124 S CA 1.508 59.749 58.200 0.068 0.000 0.999 124 S CB -0.508 62.714 63.200 0.038 0.000 0.844 124 S HN 0.490 nan 8.310 nan 0.000 0.459 125 L N 1.206 122.531 121.223 0.170 0.000 1.994 125 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 125 L C 2.491 179.534 176.870 0.289 0.000 1.071 125 L CA 1.600 56.602 54.840 0.270 0.000 0.745 125 L CB -0.673 41.575 42.059 0.314 0.000 0.892 125 L HN 0.245 nan 8.230 nan 0.000 0.431 126 D N 0.226 120.777 120.400 0.252 0.000 2.126 126 D HA -0.234 4.406 4.640 -0.000 0.000 0.190 126 D C 2.153 178.538 176.300 0.141 0.000 1.001 126 D CA 1.612 55.738 54.000 0.209 0.000 0.841 126 D CB 0.105 41.033 40.800 0.214 0.000 0.949 126 D HN 0.124 nan 8.370 nan 0.000 0.446 127 K N -0.966 119.509 120.400 0.125 0.000 2.057 127 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 127 K C 2.139 178.801 176.600 0.103 0.000 1.049 127 K CA 1.064 57.403 56.287 0.086 0.000 0.931 127 K CB -0.378 32.166 32.500 0.074 0.000 0.714 127 K HN 0.230 nan 8.250 nan 0.000 0.440 128 F N 1.950 121.904 119.950 0.007 0.000 2.102 128 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 128 F C 1.733 177.517 175.800 -0.027 0.000 1.105 128 F CA 1.307 59.295 58.000 -0.020 0.000 1.239 128 F CB -0.303 38.681 39.000 -0.028 0.000 0.991 128 F HN -0.124 nan 8.300 nan 0.000 0.474 129 L N 0.166 121.327 121.223 -0.102 0.000 2.046 129 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 129 L C 2.830 179.588 176.870 -0.186 0.000 1.077 129 L CA 1.197 55.916 54.840 -0.201 0.000 0.747 129 L CB -1.304 40.770 42.059 0.025 0.000 0.896 129 L HN 0.296 nan 8.230 nan 0.000 0.432 130 A N -0.541 122.221 122.820 -0.097 0.000 1.933 130 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 130 A C 2.506 179.994 177.584 -0.160 0.000 1.175 130 A CA 2.028 54.006 52.037 -0.099 0.000 0.628 130 A CB -0.506 18.466 19.000 -0.046 0.000 0.814 130 A HN 0.397 nan 8.150 nan 0.000 0.444 131 S N -0.373 115.218 115.700 -0.183 0.000 2.355 131 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 131 S C 1.904 176.333 174.600 -0.286 0.000 1.031 131 S CA 1.371 59.452 58.200 -0.198 0.000 0.993 131 S CB -0.549 62.559 63.200 -0.153 0.000 0.859 131 S HN 0.339 nan 8.310 nan 0.000 0.453 132 V N 2.125 121.781 119.914 -0.431 0.000 2.255 132 V HA -0.198 3.921 4.120 -0.000 0.000 0.247 132 V C 2.480 178.379 176.094 -0.325 0.000 1.051 132 V CA 2.085 64.135 62.300 -0.417 0.000 1.018 132 V CB -1.076 30.403 31.823 -0.574 0.000 0.641 132 V HN 0.449 nan 8.190 nan 0.000 0.445 133 S N -0.402 115.119 115.700 -0.298 0.000 2.374 133 S HA -0.258 4.212 4.470 -0.000 0.000 0.227 133 S C 2.048 176.349 174.600 -0.497 0.000 1.037 133 S CA 2.077 60.038 58.200 -0.397 0.000 1.024 133 S CB -0.600 62.462 63.200 -0.230 0.000 0.861 133 S HN 0.682 nan 8.310 nan 0.000 0.456 134 T N 2.249 116.601 114.554 -0.337 0.000 2.684 134 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 134 T C 1.958 176.491 174.700 -0.278 0.000 1.036 134 T CA 1.448 63.376 62.100 -0.288 0.000 1.148 134 T CB -0.513 68.241 68.868 -0.190 0.000 0.863 134 T HN 0.202 nan 8.240 nan 0.000 0.436 135 V N 1.592 121.359 119.914 -0.245 0.000 2.287 135 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 135 V C 2.484 178.443 176.094 -0.226 0.000 1.053 135 V CA 1.522 63.706 62.300 -0.193 0.000 1.027 135 V CB -0.682 31.049 31.823 -0.154 0.000 0.646 135 V HN 0.466 nan 8.190 nan 0.000 0.447 136 L N 0.608 121.629 121.223 -0.337 0.000 2.201 136 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 136 L C 2.318 178.949 176.870 -0.399 0.000 1.105 136 L CA 1.928 56.547 54.840 -0.369 0.000 0.775 136 L CB -0.844 40.916 42.059 -0.498 0.000 0.913 136 L HN 0.605 nan 8.230 nan 0.000 0.440 137 T N -5.120 109.083 114.554 -0.584 0.000 3.105 137 T HA 0.035 4.385 4.350 -0.000 0.000 0.253 137 T C 1.768 176.295 174.700 -0.288 0.000 1.047 137 T CA 0.387 62.078 62.100 -0.682 0.000 0.944 137 T CB 0.140 68.379 68.868 -1.047 0.000 1.016 137 T HN 0.311 nan 8.240 nan 0.000 0.544 138 S N 1.985 117.590 115.700 -0.160 0.000 2.419 138 S HA -0.008 4.461 4.470 -0.000 0.000 0.233 138 S C 1.630 176.238 174.600 0.012 0.000 1.016 138 S CA 0.474 58.628 58.200 -0.077 0.000 0.974 138 S CB -0.423 62.729 63.200 -0.079 0.000 0.786 138 S HN 0.557 nan 8.310 nan 0.000 0.492 139 K N -0.515 119.925 120.400 0.068 0.000 2.397 139 K HA 0.297 4.617 4.320 -0.000 0.000 0.202 139 K C 0.561 177.229 176.600 0.114 0.000 1.022 139 K CA -0.250 56.086 56.287 0.081 0.000 1.141 139 K CB -0.030 32.490 32.500 0.033 0.000 0.857 139 K HN 0.238 nan 8.250 nan 0.000 0.514 140 Y N 1.821 122.075 120.300 -0.077 0.000 2.193 140 Y HA -0.226 4.324 4.550 0.000 0.000 0.285 140 Y C 1.106 177.017 175.900 0.018 0.000 1.166 140 Y CA 1.097 59.169 58.100 -0.047 0.000 1.181 140 Y CB -0.019 38.415 38.460 -0.044 0.000 0.976 140 Y HN 0.139 nan 8.280 nan 0.000 0.520 141 R N 0.000 120.597 120.500 0.161 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.164 56.100 0.107 0.000 0.921 141 R CB 0.000 30.357 30.300 0.095 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535