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 1icx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIFAFENEQS STVAPAKLYK ALTKDSDEIV PKVIEPIQSV EIVEGNGGPG DATA SEQUENCE TIKKIIAIHD GHTSFVLHKL DAIDEANLTY NYSIIGGEGL DESLEKISYE DATA SEQUENCE SKILPGPDGG SIGKINVKFH TKGDVLSETV RDQAKFKGLG LFKAIEGYVL DATA SEQUENCE AHPDY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.843 174.900 -0.095 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 2 I N 0.423 120.756 120.570 -0.395 0.000 2.503 2 I HA 0.347 4.520 4.170 0.006 0.000 0.282 2 I C -1.319 174.482 176.117 -0.528 0.000 1.059 2 I CA -0.354 60.698 61.300 -0.414 0.000 1.081 2 I CB 1.709 39.429 38.000 -0.466 0.000 1.210 2 I HN 0.257 nan 8.210 nan 0.000 0.450 3 F N 4.980 124.866 119.950 -0.108 0.000 2.388 3 F HA 0.673 5.203 4.527 0.005 0.000 0.358 3 F C 0.683 176.387 175.800 -0.159 0.000 1.122 3 F CA -0.561 57.368 58.000 -0.118 0.000 1.056 3 F CB 1.563 40.603 39.000 0.068 0.000 1.155 3 F HN 0.426 nan 8.300 nan 0.000 0.461 4 A N 4.265 126.903 122.820 -0.303 0.000 2.312 4 A HA 0.867 5.191 4.320 0.006 0.000 0.326 4 A C -1.297 175.940 177.584 -0.578 0.000 1.172 4 A CA -0.381 51.495 52.037 -0.268 0.000 0.821 4 A CB 0.564 19.437 19.000 -0.212 0.000 1.166 4 A HN 0.623 nan 8.150 nan 0.000 0.493 5 F N -0.084 119.904 119.950 0.064 0.000 2.588 5 F HA 0.510 5.040 4.527 0.005 0.000 0.314 5 F C 0.184 175.996 175.800 0.020 0.000 1.069 5 F CA -0.335 57.705 58.000 0.067 0.000 0.931 5 F CB 2.405 41.484 39.000 0.132 0.000 1.260 5 F HN 0.608 nan 8.300 nan 0.000 0.465 6 E N 1.082 121.383 120.200 0.167 0.000 2.238 6 E HA 0.519 4.873 4.350 0.006 0.000 0.267 6 E C -1.507 175.146 176.600 0.089 0.000 0.887 6 E CA -1.099 55.352 56.400 0.084 0.000 0.769 6 E CB 2.471 32.191 29.700 0.033 0.000 1.187 6 E HN 0.544 nan 8.360 nan 0.000 0.416 7 N N 0.867 119.596 118.700 0.048 0.000 2.357 7 N HA 0.341 5.084 4.740 0.006 0.000 0.284 7 N C -1.662 173.827 175.510 -0.034 0.000 1.236 7 N CA -0.716 52.348 53.050 0.023 0.000 0.774 7 N CB 2.322 40.830 38.487 0.034 0.000 1.534 7 N HN 0.412 nan 8.380 nan 0.000 0.478 8 E N 0.970 121.141 120.200 -0.048 0.000 2.308 8 E HA 0.369 4.723 4.350 0.006 0.000 0.275 8 E C -1.905 174.643 176.600 -0.087 0.000 0.890 8 E CA -0.593 55.758 56.400 -0.081 0.000 0.754 8 E CB 1.509 31.191 29.700 -0.030 0.000 1.207 8 E HN 0.324 nan 8.360 nan 0.000 0.426 9 Q N 2.261 121.972 119.800 -0.149 0.000 2.292 9 Q HA 0.332 4.675 4.340 0.006 0.000 0.270 9 Q C -1.414 174.614 176.000 0.047 0.000 1.024 9 Q CA -0.623 55.145 55.803 -0.058 0.000 0.768 9 Q CB 1.806 30.467 28.738 -0.130 0.000 1.250 9 Q HN 0.532 nan 8.270 nan 0.000 0.447 10 S N 2.042 117.794 115.700 0.085 0.000 2.592 10 S HA 0.787 5.260 4.470 0.006 0.000 0.271 10 S C -0.109 174.591 174.600 0.168 0.000 1.326 10 S CA -0.461 57.805 58.200 0.110 0.000 1.024 10 S CB 1.469 64.715 63.200 0.076 0.000 0.921 10 S HN 0.559 nan 8.310 nan 0.000 0.527 11 S N -0.112 115.688 115.700 0.165 0.000 2.546 11 S HA 0.524 4.997 4.470 0.006 0.000 0.274 11 S C 0.638 175.302 174.600 0.106 0.000 1.121 11 S CA -0.120 58.175 58.200 0.159 0.000 0.887 11 S CB 1.386 64.713 63.200 0.211 0.000 1.094 11 S HN 1.055 nan 8.310 nan 0.000 0.474 12 T N 0.474 115.075 114.554 0.078 0.000 3.100 12 T HA 0.221 4.575 4.350 0.006 0.000 0.253 12 T C 0.592 175.325 174.700 0.054 0.000 1.118 12 T CA 0.148 62.282 62.100 0.057 0.000 1.058 12 T CB -0.335 68.556 68.868 0.039 0.000 0.953 12 T HN 0.361 nan 8.240 nan 0.000 0.515 13 V N 2.500 122.453 119.914 0.064 0.000 2.637 13 V HA 0.539 4.663 4.120 0.006 0.000 0.296 13 V C 1.110 177.248 176.094 0.073 0.000 1.046 13 V CA -1.061 61.276 62.300 0.061 0.000 1.066 13 V CB 0.183 32.041 31.823 0.059 0.000 0.968 13 V HN 0.669 nan 8.190 nan 0.000 0.483 14 A N 6.645 129.502 122.820 0.062 0.000 2.498 14 A HA 0.312 4.636 4.320 0.006 0.000 0.239 14 A C -1.036 176.599 177.584 0.085 0.000 1.068 14 A CA -0.716 51.358 52.037 0.062 0.000 0.766 14 A CB -0.247 18.782 19.000 0.047 0.000 1.003 14 A HN 0.758 nan 8.150 nan 0.000 0.497 15 P HA -0.284 nan 4.420 nan 0.000 0.216 15 P C 1.704 179.084 177.300 0.134 0.000 1.167 15 P CA 2.770 65.935 63.100 0.109 0.000 0.914 15 P CB 0.095 31.838 31.700 0.071 0.000 0.793 16 A N -0.638 122.240 122.820 0.098 0.000 1.933 16 A HA -0.244 4.080 4.320 0.006 0.000 0.218 16 A C 2.067 179.744 177.584 0.155 0.000 1.175 16 A CA 2.052 54.163 52.037 0.122 0.000 0.628 16 A CB -1.066 17.975 19.000 0.069 0.000 0.814 16 A HN 0.185 nan 8.150 nan 0.000 0.444 17 K N -0.954 119.514 120.400 0.113 0.000 2.062 17 K HA -0.021 4.302 4.320 0.006 0.000 0.205 17 K C 1.907 178.583 176.600 0.127 0.000 1.051 17 K CA 1.165 57.517 56.287 0.107 0.000 0.941 17 K CB -0.333 32.214 32.500 0.079 0.000 0.719 17 K HN 0.367 nan 8.250 nan 0.000 0.440 18 L N 0.509 121.807 121.223 0.124 0.000 2.046 18 L HA -0.187 4.156 4.340 0.006 0.000 0.208 18 L C 2.191 179.116 176.870 0.092 0.000 1.077 18 L CA 1.664 56.561 54.840 0.094 0.000 0.747 18 L CB -0.682 41.450 42.059 0.121 0.000 0.896 18 L HN 0.163 nan 8.230 nan 0.000 0.432 19 Y N 0.527 120.847 120.300 0.033 0.000 2.165 19 Y HA -0.299 4.255 4.550 0.006 0.000 0.286 19 Y C 2.718 178.574 175.900 -0.074 0.000 1.155 19 Y CA 2.457 60.550 58.100 -0.011 0.000 1.164 19 Y CB -0.239 38.234 38.460 0.021 0.000 0.978 19 Y HN 0.263 nan 8.280 nan 0.000 0.513 20 K N -0.062 120.333 120.400 -0.010 0.000 2.026 20 K HA -0.192 4.132 4.320 0.006 0.000 0.208 20 K C 2.258 178.789 176.600 -0.114 0.000 1.048 20 K CA 1.284 57.529 56.287 -0.070 0.000 0.929 20 K CB -0.444 32.095 32.500 0.066 0.000 0.713 20 K HN 0.385 nan 8.250 nan 0.000 0.439 21 A N 1.112 123.918 122.820 -0.024 0.000 1.940 21 A HA -0.122 4.201 4.320 0.006 0.000 0.219 21 A C 2.023 179.475 177.584 -0.221 0.000 1.176 21 A CA 1.273 53.272 52.037 -0.064 0.000 0.631 21 A CB -0.490 18.486 19.000 -0.040 0.000 0.814 21 A HN 0.339 nan 8.150 nan 0.000 0.446 22 L N -0.469 120.575 121.223 -0.298 0.000 2.395 22 L HA -0.045 4.298 4.340 0.006 0.000 0.218 22 L C 2.382 178.881 176.870 -0.619 0.000 1.130 22 L CA 1.299 55.906 54.840 -0.390 0.000 0.826 22 L CB -0.315 41.544 42.059 -0.333 0.000 0.941 22 L HN 0.720 nan 8.230 nan 0.000 0.451 23 T N -4.251 109.911 114.554 -0.653 0.000 3.409 23 T HA -0.002 4.352 4.350 0.006 0.000 0.188 23 T C 1.610 176.105 174.700 -0.342 0.000 0.929 23 T CA -0.090 61.631 62.100 -0.632 0.000 1.184 23 T CB -0.115 68.214 68.868 -0.899 0.000 1.570 23 T HN -0.110 nan 8.240 nan 0.000 0.367 24 K N 1.265 121.503 120.400 -0.270 0.000 2.074 24 K HA -0.176 4.148 4.320 0.006 0.000 0.209 24 K C 0.962 177.498 176.600 -0.107 0.000 1.048 24 K CA 2.163 58.367 56.287 -0.139 0.000 0.926 24 K CB -0.287 32.165 32.500 -0.080 0.000 0.713 24 K HN 0.335 nan 8.250 nan 0.000 0.444 25 D N -0.552 119.786 120.400 -0.104 0.000 2.363 25 D HA 0.006 4.649 4.640 0.006 0.000 0.214 25 D C 1.501 177.701 176.300 -0.167 0.000 1.093 25 D CA 0.470 54.429 54.000 -0.069 0.000 0.837 25 D CB 0.637 41.486 40.800 0.082 0.000 0.948 25 D HN 0.304 nan 8.370 nan 0.000 0.507 26 S N 0.518 116.088 115.700 -0.217 0.000 2.383 26 S HA -0.168 4.306 4.470 0.006 0.000 0.227 26 S C 1.507 175.963 174.600 -0.241 0.000 1.026 26 S CA 0.830 58.878 58.200 -0.254 0.000 0.981 26 S CB -0.058 62.976 63.200 -0.278 0.000 0.818 26 S HN -0.047 nan 8.310 nan 0.000 0.472 27 D N 2.520 122.794 120.400 -0.211 0.000 2.149 27 D HA -0.147 4.497 4.640 0.006 0.000 0.198 27 D C 2.161 178.358 176.300 -0.173 0.000 0.990 27 D CA 1.807 55.694 54.000 -0.188 0.000 0.839 27 D CB -0.334 40.374 40.800 -0.153 0.000 0.948 27 D HN 0.945 nan 8.370 nan 0.000 0.460 28 E N -0.181 119.919 120.200 -0.167 0.000 2.250 28 E HA 0.034 4.387 4.350 0.006 0.000 0.192 28 E C 2.116 178.564 176.600 -0.253 0.000 0.986 28 E CA 0.197 56.500 56.400 -0.162 0.000 0.849 28 E CB -0.198 29.441 29.700 -0.101 0.000 0.797 28 E HN 0.215 nan 8.360 nan 0.000 0.482 29 I N 1.154 121.522 120.570 -0.338 0.000 2.333 29 I HA -0.171 4.002 4.170 0.006 0.000 0.246 29 I C 2.315 178.145 176.117 -0.478 0.000 1.106 29 I CA 0.402 61.369 61.300 -0.555 0.000 1.411 29 I CB -0.014 37.621 38.000 -0.607 0.000 1.082 29 I HN 0.019 nan 8.210 nan 0.000 0.420 30 V N 1.909 121.625 119.914 -0.330 0.000 2.324 30 V HA -0.208 3.915 4.120 0.006 0.000 0.250 30 V C -0.416 175.550 176.094 -0.214 0.000 1.060 30 V CA 2.323 64.471 62.300 -0.252 0.000 1.042 30 V CB -1.653 30.049 31.823 -0.202 0.000 0.650 30 V HN 0.300 nan 8.190 nan 0.000 0.450 31 P HA -0.117 nan 4.420 nan 0.000 0.220 31 P C 1.448 178.648 177.300 -0.166 0.000 1.148 31 P CA 1.303 64.313 63.100 -0.150 0.000 0.803 31 P CB -0.045 31.578 31.700 -0.129 0.000 0.782 32 K N -1.100 119.150 120.400 -0.250 0.000 2.305 32 K HA 0.036 4.359 4.320 0.006 0.000 0.199 32 K C 1.406 177.864 176.600 -0.237 0.000 1.047 32 K CA 0.861 56.991 56.287 -0.261 0.000 0.976 32 K CB -0.047 32.204 32.500 -0.415 0.000 0.765 32 K HN 0.082 nan 8.250 nan 0.000 0.474 33 V N 0.559 120.319 119.914 -0.256 0.000 3.379 33 V HA 0.137 4.261 4.120 0.006 0.000 0.249 33 V C 0.799 176.840 176.094 -0.088 0.000 1.184 33 V CA 0.355 62.559 62.300 -0.161 0.000 1.106 33 V CB 0.199 31.907 31.823 -0.192 0.000 0.826 33 V HN 0.131 nan 8.190 nan 0.000 0.465 34 I N 1.165 121.678 120.570 -0.095 0.000 2.503 34 I HA 0.302 4.476 4.170 0.006 0.000 0.277 34 I C 1.278 177.368 176.117 -0.044 0.000 1.078 34 I CA -0.206 61.063 61.300 -0.052 0.000 1.184 34 I CB 1.541 39.512 38.000 -0.049 0.000 1.353 34 I HN 0.019 nan 8.210 nan 0.000 0.490 35 E N 5.802 125.984 120.200 -0.030 0.000 2.169 35 E HA -0.196 4.158 4.350 0.006 0.000 0.202 35 E C -0.859 175.735 176.600 -0.011 0.000 1.016 35 E CA 2.292 58.678 56.400 -0.024 0.000 0.817 35 E CB -0.528 29.164 29.700 -0.012 0.000 0.736 35 E HN 0.433 nan 8.360 nan 0.000 0.462 36 P HA -0.026 nan 4.420 nan 0.000 0.223 36 P C -0.126 177.184 177.300 0.017 0.000 1.151 36 P CA 0.759 63.875 63.100 0.027 0.000 0.787 36 P CB 0.079 31.819 31.700 0.067 0.000 0.788 37 I N 0.597 121.164 120.570 -0.005 0.000 2.436 37 I HA -0.012 4.162 4.170 0.006 0.000 0.289 37 I C 1.465 177.565 176.117 -0.028 0.000 1.083 37 I CA -0.131 61.159 61.300 -0.016 0.000 1.372 37 I CB 1.035 39.011 38.000 -0.040 0.000 1.408 37 I HN -0.064 nan 8.210 nan 0.000 0.516 38 Q N 4.000 123.790 119.800 -0.017 0.000 2.165 38 Q HA 0.097 4.441 4.340 0.006 0.000 0.197 38 Q C 0.454 176.430 176.000 -0.039 0.000 0.952 38 Q CA 0.594 56.383 55.803 -0.024 0.000 0.848 38 Q CB 0.327 29.060 28.738 -0.009 0.000 0.931 38 Q HN 0.820 nan 8.270 nan 0.000 0.470 39 S N -1.647 114.030 115.700 -0.038 0.000 2.611 39 S HA 0.619 5.092 4.470 0.006 0.000 0.268 39 S C -1.025 173.539 174.600 -0.060 0.000 1.156 39 S CA -0.946 57.222 58.200 -0.054 0.000 0.817 39 S CB 1.780 64.952 63.200 -0.046 0.000 1.122 39 S HN -0.132 nan 8.310 nan 0.000 0.466 40 V N 1.425 121.291 119.914 -0.081 0.000 2.447 40 V HA 0.525 4.649 4.120 0.006 0.000 0.292 40 V C -0.933 175.106 176.094 -0.092 0.000 1.021 40 V CA -0.414 61.828 62.300 -0.098 0.000 0.850 40 V CB 1.217 32.953 31.823 -0.144 0.000 1.005 40 V HN 0.926 nan 8.190 nan 0.000 0.426 41 E N 4.808 124.960 120.200 -0.081 0.000 2.187 41 E HA 0.544 4.897 4.350 0.006 0.000 0.268 41 E C -0.897 175.661 176.600 -0.069 0.000 0.896 41 E CA -0.785 55.572 56.400 -0.073 0.000 0.766 41 E CB 2.894 32.553 29.700 -0.069 0.000 1.142 41 E HN 0.550 nan 8.360 nan 0.000 0.408 42 I N 3.437 123.972 120.570 -0.058 0.000 2.494 42 I HA -0.064 4.110 4.170 0.006 0.000 0.289 42 I C 1.242 177.336 176.117 -0.037 0.000 1.106 42 I CA 0.036 61.311 61.300 -0.041 0.000 1.369 42 I CB 0.468 38.449 38.000 -0.033 0.000 1.410 42 I HN 0.486 nan 8.210 nan 0.000 0.523 43 V N 2.084 121.977 119.914 -0.034 0.000 3.660 43 V HA 0.325 4.449 4.120 0.006 0.000 0.276 43 V C 0.306 176.387 176.094 -0.022 0.000 1.317 43 V CA 0.232 62.508 62.300 -0.040 0.000 1.097 43 V CB -0.359 31.425 31.823 -0.066 0.000 0.863 43 V HN 0.842 nan 8.190 nan 0.000 0.438 44 E N -0.263 119.933 120.200 -0.007 0.000 2.378 44 E HA 0.546 4.899 4.350 0.006 0.000 0.283 44 E C -0.286 176.321 176.600 0.012 0.000 0.979 44 E CA 0.197 56.599 56.400 0.002 0.000 0.795 44 E CB 1.483 31.188 29.700 0.008 0.000 1.221 44 E HN 1.079 nan 8.360 nan 0.000 0.428 45 G N 2.431 111.237 108.800 0.011 0.000 2.746 45 G HA2 -0.197 3.767 3.960 0.006 0.000 0.685 45 G HA3 -0.197 3.767 3.960 0.006 0.000 0.685 45 G C -0.383 174.524 174.900 0.012 0.000 1.350 45 G CA -0.184 44.926 45.100 0.016 0.000 0.837 45 G HN 0.586 nan 8.290 nan 0.000 0.564 46 N N 0.513 119.222 118.700 0.015 0.000 2.416 46 N HA 0.492 5.236 4.740 0.006 0.000 0.267 46 N C 1.476 176.995 175.510 0.014 0.000 1.294 46 N CA 1.633 54.690 53.050 0.011 0.000 0.891 46 N CB 0.201 38.694 38.487 0.010 0.000 1.238 46 N HN 2.048 nan 8.380 nan 0.000 0.508 47 G N -1.697 107.116 108.800 0.021 0.000 2.234 47 G HA2 -0.215 3.748 3.960 0.006 0.000 0.235 47 G HA3 -0.215 3.748 3.960 0.006 0.000 0.235 47 G C 0.638 175.564 174.900 0.043 0.000 0.997 47 G CA -0.017 45.098 45.100 0.025 0.000 0.623 47 G HN 0.607 nan 8.290 nan 0.000 0.514 48 G N 0.600 109.428 108.800 0.047 0.000 2.574 48 G HA2 0.653 4.616 3.960 0.006 0.000 0.248 48 G HA3 0.653 4.616 3.960 0.006 0.000 0.248 48 G C -2.100 172.842 174.900 0.071 0.000 1.422 48 G CA -0.532 44.603 45.100 0.060 0.000 1.051 48 G HN 0.275 nan 8.290 nan 0.000 0.560 49 P HA 0.150 nan 4.420 nan 0.000 0.270 49 P C 1.037 178.371 177.300 0.057 0.000 1.221 49 P CA 1.691 64.833 63.100 0.069 0.000 0.788 49 P CB 0.478 32.213 31.700 0.058 0.000 0.904 50 G N -0.203 108.628 108.800 0.052 0.000 2.302 50 G HA2 -0.270 3.693 3.960 0.006 0.000 0.263 50 G HA3 -0.270 3.693 3.960 0.006 0.000 0.263 50 G C 0.383 175.314 174.900 0.051 0.000 0.995 50 G CA 0.644 45.769 45.100 0.043 0.000 0.622 50 G HN 0.646 nan 8.290 nan 0.000 0.538 51 T N 1.786 116.379 114.554 0.066 0.000 2.902 51 T HA 0.452 4.805 4.350 0.006 0.000 0.301 51 T C 0.695 175.456 174.700 0.102 0.000 1.012 51 T CA 0.472 62.614 62.100 0.071 0.000 1.151 51 T CB 0.876 69.786 68.868 0.070 0.000 0.946 51 T HN 0.354 nan 8.240 nan 0.000 0.542 52 I N 3.537 124.154 120.570 0.078 0.000 2.412 52 I HA 0.414 4.588 4.170 0.006 0.000 0.296 52 I C 0.322 176.481 176.117 0.071 0.000 0.987 52 I CA -0.792 60.567 61.300 0.097 0.000 1.180 52 I CB 1.563 39.599 38.000 0.060 0.000 1.340 52 I HN 0.374 nan 8.210 nan 0.000 0.455 53 K N 5.203 125.664 120.400 0.102 0.000 2.324 53 K HA 0.435 4.759 4.320 0.006 0.000 0.253 53 K C -0.850 175.762 176.600 0.020 0.000 0.932 53 K CA -0.932 55.361 56.287 0.009 0.000 0.799 53 K CB 2.666 35.102 32.500 -0.108 0.000 1.154 53 K HN 0.395 nan 8.250 nan 0.000 0.425 54 K N 3.934 124.313 120.400 -0.035 0.000 2.263 54 K HA 0.334 4.657 4.320 0.006 0.000 0.272 54 K C -0.889 175.704 176.600 -0.011 0.000 1.033 54 K CA -0.442 55.819 56.287 -0.042 0.000 0.884 54 K CB 0.572 32.962 32.500 -0.184 0.000 1.107 54 K HN 0.514 nan 8.250 nan 0.000 0.460 55 I N 6.623 127.232 120.570 0.065 0.000 2.291 55 I HA 0.192 4.366 4.170 0.006 0.000 0.290 55 I C -0.028 176.152 176.117 0.106 0.000 1.050 55 I CA -0.639 60.686 61.300 0.041 0.000 1.245 55 I CB 0.737 38.753 38.000 0.026 0.000 1.405 55 I HN 0.402 nan 8.210 nan 0.000 0.478 56 I N 5.878 126.486 120.570 0.064 0.000 2.371 56 I HA 0.561 4.734 4.170 0.006 0.000 0.290 56 I C 0.516 176.673 176.117 0.068 0.000 1.028 56 I CA 0.069 61.425 61.300 0.093 0.000 1.345 56 I CB 0.853 38.880 38.000 0.045 0.000 1.407 56 I HN 0.567 nan 8.210 nan 0.000 0.501 57 A N 7.446 130.321 122.820 0.091 0.000 2.569 57 A HA 0.887 5.210 4.320 0.006 0.000 0.290 57 A C -0.695 176.939 177.584 0.084 0.000 1.136 57 A CA -0.567 51.511 52.037 0.068 0.000 0.710 57 A CB 1.915 20.951 19.000 0.061 0.000 1.303 57 A HN 0.614 nan 8.150 nan 0.000 0.413 58 I N 1.531 122.147 120.570 0.077 0.000 2.698 58 I HA 0.164 4.338 4.170 0.006 0.000 0.276 58 I C -0.376 175.798 176.117 0.096 0.000 1.166 58 I CA -0.359 60.987 61.300 0.077 0.000 1.101 58 I CB 0.924 38.943 38.000 0.031 0.000 1.305 58 I HN 0.813 nan 8.210 nan 0.000 0.526 59 H N 4.773 123.856 119.070 0.023 0.000 3.629 59 H HA 0.230 4.790 4.556 0.006 0.000 0.245 59 H C 0.477 175.818 175.328 0.021 0.000 1.599 59 H CA 1.158 57.217 56.048 0.018 0.000 1.557 59 H CB -0.666 29.105 29.762 0.017 0.000 1.823 59 H HN 0.808 nan 8.280 nan 0.000 0.614 60 D N 1.939 122.269 120.400 -0.116 0.000 4.288 60 D HA 0.111 4.755 4.640 0.006 0.000 0.234 60 D C 1.266 177.522 176.300 -0.072 0.000 1.054 60 D CA 1.307 55.226 54.000 -0.135 0.000 1.227 60 D CB -1.610 39.048 40.800 -0.235 0.000 0.788 60 D HN 1.353 nan 8.370 nan 0.000 0.393 61 G N 2.134 110.886 108.800 -0.081 0.000 4.244 61 G HA2 -0.092 3.872 3.960 0.006 0.000 0.222 61 G HA3 -0.092 3.872 3.960 0.006 0.000 0.222 61 G C 0.242 174.947 174.900 -0.325 0.000 1.665 61 G CA 0.541 45.551 45.100 -0.151 0.000 1.315 61 G HN 1.651 nan 8.290 nan 0.000 0.637 62 H N 1.686 120.763 119.070 0.011 0.000 2.621 62 H HA 0.551 5.111 4.556 0.007 0.000 0.360 62 H C 0.084 175.438 175.328 0.044 0.000 1.163 62 H CA 0.182 56.246 56.048 0.026 0.000 1.194 62 H CB 1.523 31.300 29.762 0.026 0.000 1.649 62 H HN 0.621 nan 8.280 nan 0.000 0.532 63 T N 0.249 114.900 114.554 0.161 0.000 2.919 63 T HA 0.365 4.719 4.350 0.006 0.000 0.302 63 T C 0.649 175.441 174.700 0.153 0.000 1.031 63 T CA -0.636 61.543 62.100 0.131 0.000 1.127 63 T CB 0.790 69.723 68.868 0.108 0.000 0.952 63 T HN 0.668 nan 8.240 nan 0.000 0.540 64 S N 1.358 117.146 115.700 0.146 0.000 2.880 64 S HA 0.911 5.385 4.470 0.006 0.000 0.308 64 S C -1.138 173.586 174.600 0.207 0.000 1.195 64 S CA -1.129 57.139 58.200 0.113 0.000 0.866 64 S CB 1.233 64.436 63.200 0.004 0.000 1.254 64 S HN 1.215 nan 8.310 nan 0.000 0.571 65 F N -1.857 118.111 119.950 0.029 0.000 2.779 65 F HA 0.886 5.415 4.527 0.003 0.000 0.316 65 F C -1.433 174.381 175.800 0.024 0.000 1.164 65 F CA -1.170 56.843 58.000 0.021 0.000 0.924 65 F CB 1.163 40.174 39.000 0.019 0.000 1.348 65 F HN 0.709 nan 8.300 nan 0.000 0.467 66 V N 2.412 122.502 119.914 0.293 0.000 2.925 66 V HA 0.664 4.787 4.120 0.006 0.000 0.311 66 V C -1.621 174.676 176.094 0.338 0.000 1.104 66 V CA -0.969 61.445 62.300 0.190 0.000 0.954 66 V CB 2.227 34.113 31.823 0.105 0.000 1.022 66 V HN 0.868 nan 8.190 nan 0.000 0.427 67 L N 5.758 127.165 121.223 0.307 0.000 2.295 67 L HA 0.615 4.959 4.340 0.006 0.000 0.285 67 L C -0.523 176.500 176.870 0.254 0.000 1.035 67 L CA -0.492 54.512 54.840 0.273 0.000 0.806 67 L CB 1.369 43.581 42.059 0.255 0.000 1.214 67 L HN 0.887 nan 8.230 nan 0.000 0.426 68 H N 3.479 122.616 119.070 0.112 0.000 2.600 68 H HA 0.497 5.056 4.556 0.006 0.000 0.357 68 H C -1.227 174.162 175.328 0.101 0.000 1.106 68 H CA -0.873 55.248 56.048 0.122 0.000 1.193 68 H CB 1.969 31.777 29.762 0.077 0.000 1.594 68 H HN 0.472 nan 8.280 nan 0.000 0.526 69 K N 5.032 125.416 120.400 -0.028 0.000 2.345 69 K HA 0.302 4.626 4.320 0.006 0.000 0.255 69 K C -1.558 174.982 176.600 -0.101 0.000 0.934 69 K CA -1.131 55.168 56.287 0.020 0.000 0.801 69 K CB 1.488 33.996 32.500 0.013 0.000 1.137 69 K HN 0.491 nan 8.250 nan 0.000 0.424 70 L N 4.678 125.944 121.223 0.072 0.000 2.281 70 L HA 0.231 4.574 4.340 0.006 0.000 0.285 70 L C 0.112 177.028 176.870 0.078 0.000 1.074 70 L CA 0.538 55.449 54.840 0.118 0.000 0.817 70 L CB 0.910 43.084 42.059 0.191 0.000 1.168 70 L HN 0.781 nan 8.230 nan 0.000 0.434 71 D N 4.213 124.653 120.400 0.067 0.000 2.277 71 D HA 0.296 4.940 4.640 0.006 0.000 0.209 71 D C 0.115 176.452 176.300 0.061 0.000 0.970 71 D CA 1.036 55.060 54.000 0.039 0.000 0.874 71 D CB 0.527 41.328 40.800 0.000 0.000 0.982 71 D HN 0.583 nan 8.370 nan 0.000 0.504 72 A N 0.157 123.037 122.820 0.100 0.000 2.594 72 A HA 0.613 4.937 4.320 0.006 0.000 0.296 72 A C -1.756 175.933 177.584 0.175 0.000 1.056 72 A CA -0.605 51.498 52.037 0.110 0.000 0.693 72 A CB 1.258 20.306 19.000 0.081 0.000 1.278 72 A HN 0.066 nan 8.150 nan 0.000 0.408 73 I N 1.015 121.690 120.570 0.174 0.000 2.656 73 I HA 0.632 4.805 4.170 0.006 0.000 0.292 73 I C -2.027 174.205 176.117 0.192 0.000 1.144 73 I CA -0.275 61.169 61.300 0.240 0.000 1.038 73 I CB 2.173 40.311 38.000 0.230 0.000 1.244 73 I HN 0.659 nan 8.210 nan 0.000 0.420 74 D N 5.399 125.930 120.400 0.219 0.000 2.364 74 D HA 0.235 4.879 4.640 0.006 0.000 0.251 74 D C 0.311 176.665 176.300 0.090 0.000 1.282 74 D CA -0.239 53.838 54.000 0.128 0.000 0.927 74 D CB 1.237 42.089 40.800 0.087 0.000 1.267 74 D HN 0.537 nan 8.370 nan 0.000 0.531 75 E N 1.262 121.530 120.200 0.114 0.000 2.153 75 E HA -0.075 4.279 4.350 0.006 0.000 0.194 75 E C 1.993 178.504 176.600 -0.149 0.000 0.988 75 E CA 1.259 57.668 56.400 0.014 0.000 0.811 75 E CB 0.081 29.888 29.700 0.178 0.000 0.746 75 E HN 0.498 nan 8.360 nan 0.000 0.466 76 A N 1.102 123.888 122.820 -0.056 0.000 1.972 76 A HA -0.149 4.174 4.320 0.006 0.000 0.219 76 A C 1.616 179.144 177.584 -0.093 0.000 1.169 76 A CA 1.339 53.341 52.037 -0.059 0.000 0.635 76 A CB -0.145 18.844 19.000 -0.019 0.000 0.810 76 A HN 0.125 nan 8.150 nan 0.000 0.446 77 N N -0.539 118.100 118.700 -0.101 0.000 2.203 77 N HA 0.236 4.980 4.740 0.006 0.000 0.207 77 N C -0.159 175.253 175.510 -0.163 0.000 1.130 77 N CA 0.046 53.042 53.050 -0.091 0.000 0.861 77 N CB 0.384 38.854 38.487 -0.028 0.000 1.005 77 N HN 0.404 nan 8.380 nan 0.000 0.507 78 L N 1.224 122.204 121.223 -0.405 0.000 3.678 78 L HA -0.216 4.127 4.340 0.006 0.000 0.425 78 L C -0.195 176.564 176.870 -0.185 0.000 1.240 78 L CA 0.549 54.885 54.840 -0.840 0.000 0.876 78 L CB -2.468 39.288 42.059 -0.506 0.000 1.766 78 L HN 0.225 nan 8.230 nan 0.000 0.917 79 T N -1.808 112.799 114.554 0.088 0.000 2.885 79 T HA 0.741 5.095 4.350 0.006 0.000 0.285 79 T C -0.623 174.428 174.700 0.584 0.000 1.019 79 T CA -0.555 61.751 62.100 0.343 0.000 1.010 79 T CB 2.526 71.493 68.868 0.166 0.000 1.022 79 T HN 0.340 nan 8.240 nan 0.000 0.466 80 Y N -0.287 120.191 120.300 0.297 0.000 2.436 80 Y HA 0.637 5.190 4.550 0.006 0.000 0.327 80 Y C -1.647 174.397 175.900 0.241 0.000 1.138 80 Y CA -1.198 57.059 58.100 0.261 0.000 1.042 80 Y CB 0.989 39.598 38.460 0.249 0.000 1.302 80 Y HN 0.782 nan 8.280 nan 0.000 0.439 81 N N 3.406 122.162 118.700 0.095 0.000 2.284 81 N HA 0.600 5.343 4.740 0.006 0.000 0.300 81 N C -1.876 173.686 175.510 0.088 0.000 1.047 81 N CA -0.911 52.118 53.050 -0.035 0.000 0.821 81 N CB 2.271 40.747 38.487 -0.019 0.000 1.337 81 N HN 0.729 nan 8.380 nan 0.000 0.482 82 Y N -1.354 118.874 120.300 -0.121 0.000 2.625 82 Y HA 0.751 5.305 4.550 0.005 0.000 0.338 82 Y C -1.343 174.481 175.900 -0.127 0.000 1.123 82 Y CA -0.917 57.069 58.100 -0.190 0.000 1.046 82 Y CB 1.250 39.538 38.460 -0.288 0.000 1.299 82 Y HN 0.271 nan 8.280 nan 0.000 0.464 83 S N 1.841 117.492 115.700 -0.082 0.000 2.599 83 S HA 0.628 5.102 4.470 0.006 0.000 0.287 83 S C -1.486 173.159 174.600 0.075 0.000 1.105 83 S CA -0.739 57.429 58.200 -0.053 0.000 0.899 83 S CB 1.610 64.753 63.200 -0.095 0.000 1.100 83 S HN 0.539 nan 8.310 nan 0.000 0.482 84 I N 3.299 123.950 120.570 0.136 0.000 2.312 84 I HA 0.314 4.488 4.170 0.006 0.000 0.290 84 I C 0.717 176.890 176.117 0.093 0.000 1.008 84 I CA -0.283 61.124 61.300 0.178 0.000 1.226 84 I CB 0.669 38.807 38.000 0.230 0.000 1.371 84 I HN 0.750 nan 8.210 nan 0.000 0.468 85 I N 2.653 123.280 120.570 0.095 0.000 4.154 85 I HA 0.650 4.823 4.170 0.006 0.000 0.334 85 I C 0.540 176.703 176.117 0.076 0.000 1.371 85 I CA -0.100 61.237 61.300 0.062 0.000 1.110 85 I CB 0.881 38.910 38.000 0.047 0.000 1.085 85 I HN 0.502 nan 8.210 nan 0.000 0.398 86 G N -0.076 108.782 108.800 0.097 0.000 2.356 86 G HA2 0.498 4.461 3.960 0.006 0.000 0.294 86 G HA3 0.498 4.461 3.960 0.006 0.000 0.294 86 G C -0.387 174.538 174.900 0.042 0.000 1.423 86 G CA -0.077 45.072 45.100 0.082 0.000 0.806 86 G HN 0.762 nan 8.290 nan 0.000 0.527 87 G N -0.982 107.774 108.800 -0.073 0.000 2.796 87 G HA2 0.076 4.039 3.960 0.006 0.000 0.571 87 G HA3 0.076 4.039 3.960 0.006 0.000 0.571 87 G C -0.025 174.747 174.900 -0.213 0.000 1.370 87 G CA 0.134 45.037 45.100 -0.328 0.000 0.856 87 G HN 0.924 nan 8.290 nan 0.000 0.538 88 E N 0.142 120.176 120.200 -0.277 0.000 2.436 88 E HA 0.343 4.696 4.350 0.006 0.000 0.262 88 E C 1.506 178.040 176.600 -0.110 0.000 1.063 88 E CA 1.345 57.646 56.400 -0.164 0.000 0.944 88 E CB 0.296 29.899 29.700 -0.161 0.000 0.950 88 E HN 2.168 nan 8.360 nan 0.000 0.444 89 G N 1.533 110.280 108.800 -0.089 0.000 2.299 89 G HA2 -0.290 3.674 3.960 0.006 0.000 0.237 89 G HA3 -0.290 3.674 3.960 0.006 0.000 0.237 89 G C -0.033 174.866 174.900 -0.001 0.000 1.027 89 G CA 0.154 45.218 45.100 -0.060 0.000 0.619 89 G HN 0.402 nan 8.290 nan 0.000 0.513 90 L N 2.653 123.879 121.223 0.005 0.000 2.295 90 L HA 0.642 4.986 4.340 0.006 0.000 0.288 90 L C 0.433 177.323 176.870 0.032 0.000 1.079 90 L CA -0.593 54.273 54.840 0.043 0.000 0.830 90 L CB 0.401 42.487 42.059 0.044 0.000 1.200 90 L HN 0.298 nan 8.230 nan 0.000 0.438 91 D N 2.150 122.578 120.400 0.047 0.000 2.563 91 D HA -0.180 4.464 4.640 0.006 0.000 0.229 91 D C 1.151 177.467 176.300 0.027 0.000 1.159 91 D CA 0.681 54.698 54.000 0.028 0.000 0.869 91 D CB 0.933 41.750 40.800 0.028 0.000 1.203 91 D HN 0.708 nan 8.370 nan 0.000 0.478 92 E N 1.093 121.300 120.200 0.011 0.000 2.204 92 E HA -0.172 4.181 4.350 0.006 0.000 0.195 92 E C 1.594 178.207 176.600 0.021 0.000 0.990 92 E CA 1.612 58.019 56.400 0.011 0.000 0.821 92 E CB -0.172 29.529 29.700 0.002 0.000 0.750 92 E HN 0.398 nan 8.360 nan 0.000 0.477 93 S N -0.714 114.998 115.700 0.020 0.000 2.562 93 S HA 0.090 4.564 4.470 0.006 0.000 0.221 93 S C 0.690 175.325 174.600 0.059 0.000 0.975 93 S CA -0.213 58.002 58.200 0.026 0.000 0.918 93 S CB -0.242 62.957 63.200 -0.001 0.000 0.772 93 S HN 0.156 nan 8.310 nan 0.000 0.531 94 L N 1.182 122.451 121.223 0.077 0.000 2.322 94 L HA 0.482 4.825 4.340 0.006 0.000 0.279 94 L C 1.254 178.186 176.870 0.103 0.000 1.036 94 L CA -0.536 54.377 54.840 0.122 0.000 0.807 94 L CB 1.324 43.478 42.059 0.159 0.000 1.226 94 L HN 0.078 nan 8.230 nan 0.000 0.433 95 E N 1.583 121.857 120.200 0.123 0.000 2.086 95 E HA -0.029 4.325 4.350 0.006 0.000 0.190 95 E C -0.271 176.365 176.600 0.060 0.000 0.975 95 E CA 0.838 57.289 56.400 0.085 0.000 0.813 95 E CB 0.473 30.229 29.700 0.093 0.000 0.768 95 E HN 0.564 nan 8.360 nan 0.000 0.457 96 K N -0.887 119.563 120.400 0.083 0.000 2.711 96 K HA 0.361 4.684 4.320 0.006 0.000 0.294 96 K C -1.564 175.063 176.600 0.046 0.000 1.037 96 K CA -0.657 55.648 56.287 0.031 0.000 0.858 96 K CB 0.700 33.158 32.500 -0.070 0.000 1.521 96 K HN -0.140 nan 8.250 nan 0.000 0.386 97 I N 1.779 122.323 120.570 -0.042 0.000 2.418 97 I HA 0.281 4.454 4.170 0.006 0.000 0.287 97 I C -0.850 175.075 176.117 -0.319 0.000 1.008 97 I CA -0.862 60.286 61.300 -0.254 0.000 1.104 97 I CB 2.195 39.980 38.000 -0.359 0.000 1.264 97 I HN 0.592 nan 8.210 nan 0.000 0.438 98 S N 5.118 120.588 115.700 -0.384 0.000 2.475 98 S HA 0.651 5.125 4.470 0.006 0.000 0.298 98 S C -1.093 173.150 174.600 -0.595 0.000 1.119 98 S CA -0.523 57.464 58.200 -0.356 0.000 1.085 98 S CB 1.073 64.176 63.200 -0.161 0.000 1.028 98 S HN 0.295 nan 8.310 nan 0.000 0.489 99 Y N 0.955 120.908 120.300 -0.578 0.000 2.409 99 Y HA 0.430 4.983 4.550 0.005 0.000 0.343 99 Y C 0.297 175.915 175.900 -0.471 0.000 0.973 99 Y CA -0.860 56.884 58.100 -0.594 0.000 1.064 99 Y CB 1.411 39.285 38.460 -0.978 0.000 1.207 99 Y HN 0.570 nan 8.280 nan 0.000 0.452 100 E N 2.001 122.100 120.200 -0.168 0.000 2.182 100 E HA 0.497 4.850 4.350 0.006 0.000 0.258 100 E C -1.119 175.423 176.600 -0.097 0.000 0.879 100 E CA -0.569 55.753 56.400 -0.129 0.000 0.754 100 E CB 1.654 31.307 29.700 -0.078 0.000 1.162 100 E HN 0.461 nan 8.360 nan 0.000 0.419 101 S N 2.522 118.136 115.700 -0.143 0.000 2.537 101 S HA 0.536 5.010 4.470 0.006 0.000 0.301 101 S C -0.592 174.108 174.600 0.168 0.000 1.092 101 S CA -0.768 57.426 58.200 -0.010 0.000 1.048 101 S CB 1.568 64.728 63.200 -0.067 0.000 1.053 101 S HN 0.401 nan 8.310 nan 0.000 0.501 102 K N 2.030 122.547 120.400 0.195 0.000 2.535 102 K HA 0.440 4.764 4.320 0.006 0.000 0.251 102 K C -1.783 174.942 176.600 0.209 0.000 0.942 102 K CA -0.580 55.828 56.287 0.202 0.000 0.798 102 K CB 0.787 33.350 32.500 0.105 0.000 1.267 102 K HN 0.398 nan 8.250 nan 0.000 0.434 103 I N 5.928 126.636 120.570 0.229 0.000 2.312 103 I HA 0.322 4.495 4.170 0.006 0.000 0.290 103 I C -0.154 176.031 176.117 0.113 0.000 1.008 103 I CA -0.610 60.819 61.300 0.213 0.000 1.226 103 I CB 0.794 38.969 38.000 0.291 0.000 1.371 103 I HN 0.585 nan 8.210 nan 0.000 0.468 104 L N 7.669 128.951 121.223 0.098 0.000 2.334 104 L HA 0.547 4.891 4.340 0.006 0.000 0.270 104 L C -2.297 174.611 176.870 0.063 0.000 1.018 104 L CA -1.915 52.962 54.840 0.062 0.000 0.811 104 L CB 1.373 43.462 42.059 0.050 0.000 1.271 104 L HN 0.278 nan 8.230 nan 0.000 0.443 105 P HA 0.167 nan 4.420 nan 0.000 0.276 105 P C -0.478 176.849 177.300 0.044 0.000 1.230 105 P CA -0.033 63.092 63.100 0.042 0.000 0.776 105 P CB 1.029 32.746 31.700 0.028 0.000 0.888 106 G N 3.242 112.071 108.800 0.049 0.000 2.932 106 G HA2 0.658 4.621 3.960 0.006 0.000 0.283 106 G HA3 0.658 4.621 3.960 0.006 0.000 0.283 106 G C -2.853 172.069 174.900 0.037 0.000 1.336 106 G CA -1.716 43.412 45.100 0.046 0.000 1.056 106 G HN 0.221 nan 8.290 nan 0.000 0.522 107 P HA 0.279 nan 4.420 nan 0.000 0.274 107 P C -0.853 176.465 177.300 0.029 0.000 1.237 107 P CA -0.112 63.004 63.100 0.028 0.000 0.793 107 P CB 0.517 32.232 31.700 0.025 0.000 0.977 108 D N 0.705 121.119 120.400 0.024 0.000 2.800 108 D HA -0.150 4.493 4.640 0.006 0.000 0.232 108 D C 1.001 177.316 176.300 0.025 0.000 1.137 108 D CA 1.720 55.733 54.000 0.022 0.000 0.718 108 D CB -1.738 39.076 40.800 0.022 0.000 1.084 108 D HN 0.833 nan 8.370 nan 0.000 0.432 109 G N -1.307 107.508 108.800 0.026 0.000 2.180 109 G HA2 -0.218 3.746 3.960 0.006 0.000 0.263 109 G HA3 -0.218 3.746 3.960 0.006 0.000 0.263 109 G C 0.834 175.756 174.900 0.038 0.000 0.989 109 G CA 1.055 46.172 45.100 0.029 0.000 0.692 109 G HN 0.886 nan 8.290 nan 0.000 0.526 110 G N -0.757 108.069 108.800 0.044 0.000 2.543 110 G HA2 0.858 4.821 3.960 0.006 0.000 0.267 110 G HA3 0.858 4.821 3.960 0.006 0.000 0.267 110 G C 0.319 175.262 174.900 0.071 0.000 1.406 110 G CA 0.790 45.925 45.100 0.058 0.000 1.048 110 G HN 1.703 nan 8.290 nan 0.000 0.548 111 S N -2.111 113.645 115.700 0.094 0.000 2.705 111 S HA 0.721 5.195 4.470 0.006 0.000 0.280 111 S C -1.151 173.524 174.600 0.126 0.000 1.174 111 S CA -0.816 57.450 58.200 0.111 0.000 0.823 111 S CB 1.616 64.899 63.200 0.139 0.000 1.162 111 S HN 0.569 nan 8.310 nan 0.000 0.487 112 I N 0.623 121.268 120.570 0.125 0.000 2.534 112 I HA 0.556 4.730 4.170 0.006 0.000 0.288 112 I C 0.059 176.239 176.117 0.105 0.000 1.077 112 I CA -0.757 60.603 61.300 0.101 0.000 1.051 112 I CB 2.200 40.235 38.000 0.058 0.000 1.234 112 I HN 0.926 nan 8.210 nan 0.000 0.425 113 G N 5.484 114.307 108.800 0.038 0.000 2.329 113 G HA2 0.458 4.421 3.960 0.006 0.000 0.309 113 G HA3 0.458 4.421 3.960 0.006 0.000 0.309 113 G C -0.547 174.245 174.900 -0.180 0.000 1.110 113 G CA -0.505 44.542 45.100 -0.088 0.000 0.923 113 G HN 0.507 nan 8.290 nan 0.000 0.430 114 K N 2.713 123.084 120.400 -0.049 0.000 2.263 114 K HA 0.420 4.744 4.320 0.006 0.000 0.272 114 K C -0.760 175.822 176.600 -0.030 0.000 1.033 114 K CA -0.391 55.872 56.287 -0.041 0.000 0.884 114 K CB 2.007 34.509 32.500 0.004 0.000 1.107 114 K HN 0.367 nan 8.250 nan 0.000 0.460 115 I N 2.646 123.186 120.570 -0.050 0.000 2.410 115 I HA 0.143 4.317 4.170 0.006 0.000 0.286 115 I C -0.450 175.673 176.117 0.009 0.000 1.009 115 I CA -0.783 60.513 61.300 -0.008 0.000 1.111 115 I CB 1.414 39.420 38.000 0.010 0.000 1.262 115 I HN 0.445 nan 8.210 nan 0.000 0.443 116 N N 6.272 124.965 118.700 -0.012 0.000 2.457 116 N HA 0.349 5.092 4.740 0.006 0.000 0.250 116 N C -1.322 174.133 175.510 -0.092 0.000 0.982 116 N CA -0.303 52.730 53.050 -0.028 0.000 0.941 116 N CB 1.676 40.138 38.487 -0.043 0.000 1.120 116 N HN 0.382 nan 8.380 nan 0.000 0.505 117 V N 3.902 123.757 119.914 -0.098 0.000 2.472 117 V HA 0.540 4.664 4.120 0.006 0.000 0.290 117 V C -0.821 175.103 176.094 -0.284 0.000 1.037 117 V CA -0.508 61.573 62.300 -0.365 0.000 0.908 117 V CB 0.739 32.267 31.823 -0.492 0.000 0.985 117 V HN 0.595 nan 8.190 nan 0.000 0.454 118 K N 6.778 126.904 120.400 -0.456 0.000 2.450 118 K HA 0.496 4.820 4.320 0.006 0.000 0.257 118 K C -1.518 174.894 176.600 -0.313 0.000 0.953 118 K CA -0.163 55.967 56.287 -0.262 0.000 0.844 118 K CB 1.718 34.109 32.500 -0.182 0.000 1.103 118 K HN 0.563 nan 8.250 nan 0.000 0.429 119 F N 2.975 122.933 119.950 0.014 0.000 2.404 119 F HA 0.167 4.697 4.527 0.005 0.000 0.358 119 F C 0.823 176.636 175.800 0.022 0.000 1.120 119 F CA -0.446 57.599 58.000 0.076 0.000 1.144 119 F CB 0.607 39.697 39.000 0.150 0.000 1.133 119 F HN 0.359 nan 8.300 nan 0.000 0.495 120 H N 2.491 121.661 119.070 0.167 0.000 2.741 120 H HA 0.182 4.742 4.556 0.007 0.000 0.282 120 H C 0.260 175.685 175.328 0.162 0.000 1.122 120 H CA -0.386 55.739 56.048 0.129 0.000 1.293 120 H CB 0.723 30.509 29.762 0.040 0.000 1.415 120 H HN 0.566 nan 8.280 nan 0.000 0.472 121 T N -0.025 114.687 114.554 0.263 0.000 2.909 121 T HA 0.164 4.518 4.350 0.006 0.000 0.289 121 T C 1.252 176.048 174.700 0.159 0.000 1.005 121 T CA -0.961 61.266 62.100 0.213 0.000 1.084 121 T CB 1.987 71.001 68.868 0.243 0.000 0.975 121 T HN 0.458 nan 8.240 nan 0.000 0.509 122 K N 1.243 121.711 120.400 0.113 0.000 2.288 122 K HA 0.165 4.489 4.320 0.006 0.000 0.201 122 K C 1.341 177.987 176.600 0.075 0.000 1.048 122 K CA 0.671 57.008 56.287 0.083 0.000 0.956 122 K CB -0.074 32.462 32.500 0.060 0.000 0.746 122 K HN 0.795 nan 8.250 nan 0.000 0.461 123 G N -0.045 108.806 108.800 0.085 0.000 2.971 123 G HA2 0.080 4.044 3.960 0.006 0.000 0.235 123 G HA3 0.080 4.044 3.960 0.006 0.000 0.235 123 G C -0.510 174.465 174.900 0.125 0.000 1.351 123 G CA -0.463 44.684 45.100 0.079 0.000 1.039 123 G HN -0.067 nan 8.290 nan 0.000 0.563 124 D N -0.711 119.758 120.400 0.116 0.000 2.349 124 D HA 0.157 4.801 4.640 0.006 0.000 0.214 124 D C 0.356 176.817 176.300 0.268 0.000 1.063 124 D CA 0.327 54.426 54.000 0.165 0.000 0.847 124 D CB 1.195 42.051 40.800 0.094 0.000 0.933 124 D HN -0.009 nan 8.370 nan 0.000 0.513 125 V N 1.508 121.516 119.914 0.156 0.000 2.555 125 V HA 0.261 4.384 4.120 0.006 0.000 0.302 125 V C -0.437 175.511 176.094 -0.244 0.000 1.038 125 V CA -1.001 61.304 62.300 0.009 0.000 0.887 125 V CB 2.674 34.481 31.823 -0.026 0.000 0.991 125 V HN -0.080 nan 8.190 nan 0.000 0.434 126 L N 5.477 126.288 121.223 -0.688 0.000 2.259 126 L HA 0.484 4.828 4.340 0.006 0.000 0.288 126 L C 0.745 177.358 176.870 -0.427 0.000 1.051 126 L CA 0.289 54.647 54.840 -0.803 0.000 0.824 126 L CB 1.141 42.386 42.059 -1.356 0.000 1.206 126 L HN 0.851 nan 8.230 nan 0.000 0.429 127 S N 2.928 118.459 115.700 -0.281 0.000 2.558 127 S HA 0.039 4.512 4.470 0.006 0.000 0.287 127 S C 0.949 175.420 174.600 -0.216 0.000 1.321 127 S CA -0.219 57.862 58.200 -0.197 0.000 1.048 127 S CB 0.563 63.681 63.200 -0.138 0.000 0.844 127 S HN 0.699 nan 8.310 nan 0.000 0.512 128 E N 2.178 122.282 120.200 -0.160 0.000 2.204 128 E HA -0.085 4.269 4.350 0.006 0.000 0.194 128 E C 1.978 178.489 176.600 -0.148 0.000 0.989 128 E CA 1.419 57.731 56.400 -0.148 0.000 0.824 128 E CB -0.832 28.807 29.700 -0.102 0.000 0.756 128 E HN 0.848 nan 8.360 nan 0.000 0.477 129 T N 0.826 115.302 114.554 -0.130 0.000 2.821 129 T HA -0.070 4.283 4.350 0.006 0.000 0.267 129 T C 2.086 176.697 174.700 -0.149 0.000 1.046 129 T CA 0.916 62.949 62.100 -0.112 0.000 1.139 129 T CB 0.004 68.823 68.868 -0.081 0.000 0.871 129 T HN -0.023 nan 8.240 nan 0.000 0.454 130 V N 1.077 120.868 119.914 -0.205 0.000 2.379 130 V HA 0.001 4.125 4.120 0.006 0.000 0.243 130 V C 2.509 178.336 176.094 -0.445 0.000 1.035 130 V CA 1.295 63.417 62.300 -0.296 0.000 1.035 130 V CB -0.486 31.138 31.823 -0.332 0.000 0.673 130 V HN 0.300 nan 8.190 nan 0.000 0.457 131 R N 0.247 120.478 120.500 -0.449 0.000 2.200 131 R HA -0.195 4.148 4.340 0.006 0.000 0.234 131 R C 1.022 177.107 176.300 -0.358 0.000 1.127 131 R CA 1.756 57.567 56.100 -0.481 0.000 0.989 131 R CB -0.156 29.947 30.300 -0.328 0.000 0.869 131 R HN 0.453 nan 8.270 nan 0.000 0.459 132 D N -0.884 119.365 120.400 -0.251 0.000 2.342 132 D HA 0.054 4.697 4.640 0.006 0.000 0.221 132 D C 0.928 177.143 176.300 -0.141 0.000 1.101 132 D CA 0.696 54.596 54.000 -0.167 0.000 0.837 132 D CB 1.399 42.128 40.800 -0.117 0.000 0.938 132 D HN 0.450 nan 8.370 nan 0.000 0.508 133 Q N -0.668 119.026 119.800 -0.177 0.000 2.081 133 Q HA 0.518 4.862 4.340 0.006 0.000 0.220 133 Q C 1.573 177.523 176.000 -0.083 0.000 0.775 133 Q CA 0.486 56.231 55.803 -0.098 0.000 0.983 133 Q CB -0.174 28.523 28.738 -0.068 0.000 1.188 133 Q HN 0.196 nan 8.270 nan 0.000 0.458 134 A N 0.843 123.523 122.820 -0.233 0.000 2.225 134 A HA 0.229 4.553 4.320 0.006 0.000 0.215 134 A C 2.228 179.800 177.584 -0.020 0.000 1.164 134 A CA 2.017 53.927 52.037 -0.212 0.000 0.710 134 A CB -0.606 17.936 19.000 -0.764 0.000 0.780 134 A HN 0.762 nan 8.150 nan 0.000 0.473 135 K N -1.594 118.784 120.400 -0.037 0.000 1.997 135 K HA 0.223 4.546 4.320 0.006 0.000 0.212 135 K C 2.313 178.958 176.600 0.075 0.000 1.033 135 K CA 1.628 57.922 56.287 0.012 0.000 0.950 135 K CB -1.766 30.727 32.500 -0.012 0.000 0.751 135 K HN 0.992 nan 8.250 nan 0.000 0.444 136 F N 2.294 122.283 119.950 0.066 0.000 2.085 136 F HA -0.300 4.230 4.527 0.006 0.000 0.299 136 F C 2.570 178.454 175.800 0.141 0.000 1.096 136 F CA 3.043 61.096 58.000 0.088 0.000 1.227 136 F CB -1.214 37.826 39.000 0.065 0.000 0.983 136 F HN 0.427 nan 8.300 nan 0.000 0.482 137 K N -0.000 120.510 120.400 0.183 0.000 2.025 137 K HA 0.034 4.358 4.320 0.006 0.000 0.207 137 K C 2.625 179.446 176.600 0.367 0.000 1.049 137 K CA 1.032 57.497 56.287 0.296 0.000 0.933 137 K CB -0.905 31.823 32.500 0.381 0.000 0.714 137 K HN 0.487 nan 8.250 nan 0.000 0.438 138 G N 1.588 110.556 108.800 0.280 0.000 2.639 138 G HA2 -0.239 3.724 3.960 0.006 0.000 0.216 138 G HA3 -0.239 3.724 3.960 0.006 0.000 0.216 138 G C 1.248 176.302 174.900 0.258 0.000 1.267 138 G CA 0.927 46.182 45.100 0.259 0.000 0.801 138 G HN 0.155 nan 8.290 nan 0.000 0.592 139 L N 1.214 122.545 121.223 0.180 0.000 2.693 139 L HA 0.289 4.633 4.340 0.006 0.000 0.235 139 L C 2.809 179.809 176.870 0.215 0.000 1.127 139 L CA 0.240 55.189 54.840 0.182 0.000 0.914 139 L CB 0.280 42.417 42.059 0.131 0.000 1.193 139 L HN 0.342 nan 8.230 nan 0.000 0.502 140 G N 1.085 109.987 108.800 0.170 0.000 2.514 140 G HA2 -0.321 3.643 3.960 0.006 0.000 0.217 140 G HA3 -0.321 3.643 3.960 0.006 0.000 0.217 140 G C 1.448 176.421 174.900 0.122 0.000 1.198 140 G CA 1.055 46.235 45.100 0.134 0.000 0.780 140 G HN 0.212 nan 8.290 nan 0.000 0.565 141 L N -0.039 121.249 121.223 0.109 0.000 1.970 141 L HA 0.018 4.361 4.340 0.006 0.000 0.212 141 L C 2.534 179.466 176.870 0.104 0.000 1.071 141 L CA 2.095 56.974 54.840 0.066 0.000 0.751 141 L CB -1.107 40.969 42.059 0.029 0.000 0.889 141 L HN 0.263 nan 8.230 nan 0.000 0.432 142 F N 0.529 120.510 119.950 0.053 0.000 2.087 142 F HA -0.325 4.206 4.527 0.006 0.000 0.299 142 F C 2.384 178.222 175.800 0.063 0.000 1.100 142 F CA 2.292 60.340 58.000 0.079 0.000 1.226 142 F CB -0.224 38.844 39.000 0.114 0.000 0.983 142 F HN 0.093 nan 8.300 nan 0.000 0.479 143 K N -0.033 120.526 120.400 0.264 0.000 2.097 143 K HA -0.098 4.226 4.320 0.006 0.000 0.205 143 K C 2.307 178.910 176.600 0.005 0.000 1.050 143 K CA 0.952 57.330 56.287 0.152 0.000 0.938 143 K CB -0.467 32.156 32.500 0.206 0.000 0.718 143 K HN 0.387 nan 8.250 nan 0.000 0.442 144 A N 1.646 124.469 122.820 0.004 0.000 1.858 144 A HA -0.155 4.169 4.320 0.006 0.000 0.216 144 A C 2.123 179.672 177.584 -0.057 0.000 1.190 144 A CA 1.297 53.324 52.037 -0.018 0.000 0.617 144 A CB -0.588 18.396 19.000 -0.027 0.000 0.827 144 A HN 0.147 nan 8.150 nan 0.000 0.443 145 I N -0.691 119.803 120.570 -0.127 0.000 2.179 145 I HA -0.233 3.940 4.170 0.006 0.000 0.242 145 I C 2.688 178.710 176.117 -0.158 0.000 1.088 145 I CA 1.635 62.834 61.300 -0.168 0.000 1.357 145 I CB -0.351 37.517 38.000 -0.220 0.000 1.051 145 I HN 0.443 nan 8.210 nan 0.000 0.409 146 E N 1.316 121.333 120.200 -0.305 0.000 2.058 146 E HA -0.211 4.142 4.350 0.006 0.000 0.194 146 E C 2.193 178.742 176.600 -0.085 0.000 0.997 146 E CA 1.709 57.940 56.400 -0.282 0.000 0.801 146 E CB -0.288 29.109 29.700 -0.506 0.000 0.746 146 E HN 0.515 nan 8.360 nan 0.000 0.450 147 G N 0.037 108.815 108.800 -0.037 0.000 2.446 147 G HA2 -0.319 3.645 3.960 0.006 0.000 0.217 147 G HA3 -0.319 3.645 3.960 0.006 0.000 0.217 147 G C 1.549 176.492 174.900 0.072 0.000 1.168 147 G CA 1.051 46.167 45.100 0.026 0.000 0.771 147 G HN 0.387 nan 8.290 nan 0.000 0.551 148 Y N 1.228 121.507 120.300 -0.034 0.000 2.097 148 Y HA -0.171 4.383 4.550 0.007 0.000 0.282 148 Y C 2.935 178.880 175.900 0.075 0.000 1.152 148 Y CA 1.871 59.979 58.100 0.014 0.000 1.136 148 Y CB -0.486 37.888 38.460 -0.143 0.000 0.975 148 Y HN 0.036 nan 8.280 nan 0.000 0.498 149 V N 0.211 120.152 119.914 0.045 0.000 2.407 149 V HA -0.292 3.832 4.120 0.006 0.000 0.248 149 V C 2.373 178.473 176.094 0.011 0.000 1.055 149 V CA 1.708 64.035 62.300 0.046 0.000 1.049 149 V CB -1.004 30.868 31.823 0.082 0.000 0.662 149 V HN 0.496 nan 8.190 nan 0.000 0.455 150 L N 1.126 122.342 121.223 -0.012 0.000 1.989 150 L HA -0.102 4.241 4.340 0.006 0.000 0.211 150 L C 2.308 179.127 176.870 -0.085 0.000 1.071 150 L CA 2.610 57.434 54.840 -0.027 0.000 0.749 150 L CB -0.875 41.175 42.059 -0.015 0.000 0.890 150 L HN 0.217 nan 8.230 nan 0.000 0.431 151 A N -2.373 120.368 122.820 -0.133 0.000 2.169 151 A HA -0.012 4.312 4.320 0.006 0.000 0.212 151 A C 0.221 177.390 177.584 -0.692 0.000 1.153 151 A CA 0.722 52.564 52.037 -0.326 0.000 0.756 151 A CB -0.749 18.083 19.000 -0.279 0.000 0.813 151 A HN 0.712 nan 8.150 nan 0.000 0.471 152 H N -1.248 117.650 119.070 -0.286 0.000 2.511 152 H HA 0.210 4.769 4.556 0.006 0.000 0.228 152 H C -2.060 173.229 175.328 -0.064 0.000 1.424 152 H CA -1.286 54.598 56.048 -0.273 0.000 1.321 152 H CB 0.570 29.958 29.762 -0.624 0.000 1.720 152 H HN 0.211 nan 8.280 nan 0.000 0.512 153 P HA -0.199 nan 4.420 nan 0.000 0.218 153 P C 0.929 178.232 177.300 0.004 0.000 1.148 153 P CA 1.391 64.523 63.100 0.053 0.000 0.822 153 P CB 0.629 32.325 31.700 -0.007 0.000 0.784 154 D N -1.262 119.133 120.400 -0.009 0.000 2.328 154 D HA -0.027 4.617 4.640 0.006 0.000 0.226 154 D C 0.980 177.238 176.300 -0.070 0.000 1.066 154 D CA -0.557 53.403 54.000 -0.066 0.000 0.861 154 D CB -0.625 40.152 40.800 -0.038 0.000 0.912 154 D HN 0.132 nan 8.370 nan 0.000 0.521 155 Y N 0.000 120.314 120.300 0.024 0.000 2.660 155 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 155 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 155 Y CB 0.000 38.548 38.460 0.147 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758