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 2qww_1_E DATA FIRST_RESID 3 DATA SEQUENCE GINTDTENIS ELLKTYWSIQ RISAGYADQN AASLGLTIQQ LAXINVIYST DATA SEQUENCE PGISVADLTK RLIITGSSAA ANVDGLISLG LVVKLNXXXX XXSXDLTLKL DATA SEQUENCE SKKGEDLSKR STANAFXYKA XXKVFENLTE NEIEELIRLN KKVETLLKK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.896 174.900 -0.007 0.000 0.946 3 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 4 I N 1.274 121.840 120.570 -0.005 0.000 2.308 4 I HA 0.652 4.822 4.170 -0.000 0.000 0.293 4 I C -0.002 176.112 176.117 -0.005 0.000 1.078 4 I CA -0.829 60.468 61.300 -0.005 0.000 1.292 4 I CB -0.381 37.617 38.000 -0.004 0.000 1.423 4 I HN 0.484 nan 8.210 nan 0.000 0.493 5 N N 2.991 121.687 118.700 -0.006 0.000 2.563 5 N HA 0.630 5.370 4.740 -0.000 0.000 0.288 5 N C 0.512 176.019 175.510 -0.005 0.000 1.246 5 N CA 0.172 53.218 53.050 -0.007 0.000 0.946 5 N CB 1.445 39.926 38.487 -0.009 0.000 1.213 5 N HN 0.813 nan 8.380 nan 0.000 0.578 6 T N -2.263 112.288 114.554 -0.005 0.000 2.849 6 T HA 0.188 4.538 4.350 -0.000 0.000 0.284 6 T C 0.604 175.302 174.700 -0.004 0.000 1.004 6 T CA -0.413 61.685 62.100 -0.004 0.000 1.021 6 T CB 0.657 69.523 68.868 -0.004 0.000 1.013 6 T HN 0.190 nan 8.240 nan 0.000 0.527 7 D N 1.032 121.431 120.400 -0.002 0.000 2.123 7 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 7 D C 2.256 178.556 176.300 -0.001 0.000 0.992 7 D CA 1.574 55.574 54.000 -0.000 0.000 0.833 7 D CB -0.739 40.063 40.800 0.003 0.000 0.954 7 D HN 0.721 nan 8.370 nan 0.000 0.455 8 T N 0.985 115.537 114.554 -0.002 0.000 2.684 8 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 8 T C 1.814 176.510 174.700 -0.007 0.000 1.036 8 T CA 1.273 63.371 62.100 -0.004 0.000 1.148 8 T CB -0.232 68.633 68.868 -0.005 0.000 0.863 8 T HN 0.307 nan 8.240 nan 0.000 0.436 9 E N 0.862 121.057 120.200 -0.009 0.000 2.077 9 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 9 E C 2.326 178.917 176.600 -0.014 0.000 0.989 9 E CA 0.839 57.232 56.400 -0.012 0.000 0.800 9 E CB -0.088 29.605 29.700 -0.011 0.000 0.746 9 E HN 0.334 nan 8.360 nan 0.000 0.452 10 N N 0.619 119.311 118.700 -0.013 0.000 2.216 10 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 10 N C 1.879 177.377 175.510 -0.019 0.000 1.017 10 N CA 0.768 53.808 53.050 -0.018 0.000 0.861 10 N CB -0.025 38.453 38.487 -0.014 0.000 0.986 10 N HN 0.173 nan 8.380 nan 0.000 0.428 11 I N 0.666 121.231 120.570 -0.008 0.000 2.202 11 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 11 I C 2.008 178.124 176.117 -0.002 0.000 1.091 11 I CA 0.812 62.113 61.300 0.002 0.000 1.368 11 I CB -0.165 37.843 38.000 0.012 0.000 1.058 11 I HN 0.010 nan 8.210 nan 0.000 0.410 12 S N 0.440 116.135 115.700 -0.008 0.000 2.368 12 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 12 S C 2.351 176.940 174.600 -0.019 0.000 1.030 12 S CA 1.685 59.877 58.200 -0.014 0.000 0.999 12 S CB -0.613 62.575 63.200 -0.020 0.000 0.844 12 S HN 0.645 nan 8.310 nan 0.000 0.459 13 E N 1.326 121.510 120.200 -0.026 0.000 2.072 13 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 13 E C 1.932 178.496 176.600 -0.061 0.000 0.985 13 E CA 1.369 57.749 56.400 -0.034 0.000 0.801 13 E CB -1.019 28.660 29.700 -0.035 0.000 0.750 13 E HN 0.348 nan 8.360 nan 0.000 0.452 14 L N 0.026 121.196 121.223 -0.089 0.000 2.046 14 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 14 L C 2.513 179.275 176.870 -0.181 0.000 1.077 14 L CA 1.668 56.388 54.840 -0.200 0.000 0.747 14 L CB -0.296 41.656 42.059 -0.179 0.000 0.896 14 L HN 0.407 nan 8.230 nan 0.000 0.432 15 L N -1.346 119.873 121.223 -0.007 0.000 2.072 15 L HA -0.191 4.149 4.340 -0.000 0.000 0.205 15 L C 2.630 179.590 176.870 0.150 0.000 1.079 15 L CA 1.025 55.940 54.840 0.125 0.000 0.752 15 L CB -0.708 41.415 42.059 0.107 0.000 0.906 15 L HN 0.029 nan 8.230 nan 0.000 0.436 16 K N -0.607 119.837 120.400 0.073 0.000 2.063 16 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 16 K C 2.159 178.874 176.600 0.192 0.000 1.048 16 K CA 1.772 58.123 56.287 0.106 0.000 0.928 16 K CB -1.056 31.463 32.500 0.031 0.000 0.713 16 K HN 0.486 nan 8.250 nan 0.000 0.442 17 T N 0.150 114.754 114.554 0.083 0.000 2.737 17 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 17 T C 1.718 176.503 174.700 0.142 0.000 1.038 17 T CA 1.545 63.681 62.100 0.060 0.000 1.144 17 T CB -0.412 68.411 68.868 -0.074 0.000 0.866 17 T HN 0.308 nan 8.240 nan 0.000 0.434 18 Y N -0.289 120.085 120.300 0.123 0.000 2.181 18 Y HA -0.072 4.478 4.550 0.000 0.000 0.288 18 Y C 2.175 178.157 175.900 0.136 0.000 1.146 18 Y CA 0.052 58.215 58.100 0.107 0.000 1.164 18 Y CB -0.846 37.671 38.460 0.096 0.000 0.982 18 Y HN 0.337 nan 8.280 nan 0.000 0.515 19 W N 0.131 121.535 121.300 0.173 0.000 2.335 19 W HA -0.232 4.428 4.660 0.000 0.000 0.311 19 W C 2.813 179.376 176.519 0.073 0.000 1.213 19 W CA 2.377 59.780 57.345 0.097 0.000 1.274 19 W CB -0.598 28.902 29.460 0.068 0.000 1.148 19 W HN -0.053 nan 8.180 nan 0.000 0.498 20 S N -0.002 115.839 115.700 0.235 0.000 2.383 20 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 20 S C 1.862 176.428 174.600 -0.057 0.000 1.026 20 S CA 1.695 59.921 58.200 0.044 0.000 0.981 20 S CB -0.479 62.827 63.200 0.176 0.000 0.818 20 S HN 0.315 nan 8.310 nan 0.000 0.472 21 I N 0.984 121.571 120.570 0.028 0.000 2.202 21 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 21 I C 2.740 178.838 176.117 -0.033 0.000 1.091 21 I CA 1.410 62.729 61.300 0.033 0.000 1.368 21 I CB -0.372 37.696 38.000 0.112 0.000 1.058 21 I HN 0.341 nan 8.210 nan 0.000 0.410 22 Q N 1.257 121.012 119.800 -0.076 0.000 2.124 22 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 22 Q C 2.194 178.058 176.000 -0.225 0.000 0.977 22 Q CA 1.720 57.444 55.803 -0.131 0.000 0.850 22 Q CB -0.287 28.369 28.738 -0.136 0.000 0.901 22 Q HN 0.286 nan 8.270 nan 0.000 0.429 23 R N -0.445 119.816 120.500 -0.399 0.000 2.073 23 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 23 R C 2.168 178.316 176.300 -0.254 0.000 1.134 23 R CA 1.683 57.519 56.100 -0.440 0.000 0.952 23 R CB -0.364 29.501 30.300 -0.725 0.000 0.850 23 R HN 0.400 nan 8.270 nan 0.000 0.433 24 I N 0.520 120.981 120.570 -0.181 0.000 2.226 24 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 24 I C 2.185 178.268 176.117 -0.057 0.000 1.100 24 I CA 1.387 62.613 61.300 -0.124 0.000 1.374 24 I CB -0.181 37.807 38.000 -0.021 0.000 1.057 24 I HN 0.188 nan 8.210 nan 0.000 0.413 25 S N 0.807 116.520 115.700 0.021 0.000 2.400 25 S HA -0.168 4.302 4.470 -0.000 0.000 0.232 25 S C 2.169 176.793 174.600 0.040 0.000 1.025 25 S CA 1.298 59.557 58.200 0.098 0.000 0.993 25 S CB -0.352 62.870 63.200 0.037 0.000 0.808 25 S HN 0.562 nan 8.310 nan 0.000 0.478 26 A N 1.281 124.068 122.820 -0.056 0.000 2.014 26 A HA 0.226 4.546 4.320 -0.000 0.000 0.218 26 A C 2.251 179.778 177.584 -0.095 0.000 1.163 26 A CA 1.306 53.300 52.037 -0.071 0.000 0.652 26 A CB -1.034 17.904 19.000 -0.105 0.000 0.808 26 A HN 0.509 nan 8.150 nan 0.000 0.449 27 G N -1.622 107.080 108.800 -0.164 0.000 2.403 27 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 27 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 27 G C 1.358 176.109 174.900 -0.248 0.000 1.154 27 G CA 0.976 45.929 45.100 -0.244 0.000 0.784 27 G HN 0.516 nan 8.290 nan 0.000 0.538 28 Y N 1.148 121.407 120.300 -0.069 0.000 2.373 28 Y HA 0.222 4.771 4.550 -0.000 0.000 0.293 28 Y C 2.974 178.827 175.900 -0.078 0.000 1.129 28 Y CA 0.155 58.221 58.100 -0.058 0.000 1.226 28 Y CB -0.337 38.138 38.460 0.025 0.000 1.000 28 Y HN 0.254 nan 8.280 nan 0.000 0.549 29 A N 0.070 122.935 122.820 0.075 0.000 1.898 29 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 29 A C 1.874 179.435 177.584 -0.039 0.000 1.181 29 A CA 1.981 54.033 52.037 0.026 0.000 0.620 29 A CB -0.599 18.408 19.000 0.011 0.000 0.819 29 A HN 0.298 nan 8.150 nan 0.000 0.442 30 D N -0.340 120.014 120.400 -0.076 0.000 2.097 30 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 30 D C 2.218 178.420 176.300 -0.164 0.000 0.984 30 D CA 1.441 55.379 54.000 -0.104 0.000 0.826 30 D CB -0.469 40.265 40.800 -0.109 0.000 0.973 30 D HN 0.603 nan 8.370 nan 0.000 0.460 31 Q N 0.085 119.738 119.800 -0.246 0.000 2.096 31 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 31 Q C 1.912 177.568 176.000 -0.574 0.000 0.982 31 Q CA 1.167 56.692 55.803 -0.463 0.000 0.850 31 Q CB -0.140 28.187 28.738 -0.684 0.000 0.901 31 Q HN 0.168 nan 8.270 nan 0.000 0.422 32 N N 0.416 118.886 118.700 -0.383 0.000 2.120 32 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 32 N C 1.553 177.035 175.510 -0.046 0.000 1.024 32 N CA 1.513 54.495 53.050 -0.114 0.000 0.852 32 N CB -0.207 38.336 38.487 0.094 0.000 1.003 32 N HN 0.247 nan 8.380 nan 0.000 0.424 33 A N 0.356 123.138 122.820 -0.062 0.000 1.902 33 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 33 A C 2.357 179.914 177.584 -0.045 0.000 1.181 33 A CA 2.040 54.053 52.037 -0.040 0.000 0.623 33 A CB -1.287 17.689 19.000 -0.041 0.000 0.818 33 A HN 0.434 nan 8.150 nan 0.000 0.443 34 A N 0.323 123.095 122.820 -0.079 0.000 1.902 34 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 34 A C 2.522 180.085 177.584 -0.034 0.000 1.181 34 A CA 2.467 54.465 52.037 -0.065 0.000 0.623 34 A CB -1.087 17.857 19.000 -0.093 0.000 0.818 34 A HN 1.116 nan 8.150 nan 0.000 0.443 35 S N -0.241 115.442 115.700 -0.030 0.000 2.419 35 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 35 S C 1.578 176.215 174.600 0.062 0.000 1.016 35 S CA 1.472 59.714 58.200 0.070 0.000 0.974 35 S CB -0.545 62.807 63.200 0.253 0.000 0.786 35 S HN 0.443 nan 8.310 nan 0.000 0.492 36 L N 0.671 121.915 121.223 0.035 0.000 2.567 36 L HA 0.343 4.683 4.340 -0.000 0.000 0.225 36 L C 1.855 178.727 176.870 0.003 0.000 1.119 36 L CA 0.304 55.155 54.840 0.020 0.000 0.871 36 L CB -0.592 41.474 42.059 0.012 0.000 1.036 36 L HN 0.564 nan 8.230 nan 0.000 0.459 37 G N 0.910 109.709 108.800 -0.002 0.000 2.153 37 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 37 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 37 G C -0.018 174.875 174.900 -0.011 0.000 0.994 37 G CA 0.149 45.245 45.100 -0.007 0.000 0.698 37 G HN 0.247 nan 8.290 nan 0.000 0.521 38 L N 0.527 121.742 121.223 -0.014 0.000 2.354 38 L HA 0.683 5.023 4.340 -0.000 0.000 0.269 38 L C 1.144 178.003 176.870 -0.018 0.000 1.005 38 L CA -0.633 54.198 54.840 -0.014 0.000 0.819 38 L CB 2.068 44.119 42.059 -0.014 0.000 1.311 38 L HN 0.308 nan 8.230 nan 0.000 0.423 39 T N -2.200 112.345 114.554 -0.016 0.000 2.816 39 T HA 0.243 4.593 4.350 -0.000 0.000 0.282 39 T C 1.377 176.067 174.700 -0.017 0.000 0.993 39 T CA -0.758 61.331 62.100 -0.018 0.000 0.994 39 T CB 1.067 69.926 68.868 -0.015 0.000 1.025 39 T HN 0.321 nan 8.240 nan 0.000 0.529 40 I N 0.479 121.038 120.570 -0.019 0.000 2.335 40 I HA -0.150 4.019 4.170 -0.000 0.000 0.251 40 I C 2.637 178.749 176.117 -0.009 0.000 1.129 40 I CA 1.572 62.863 61.300 -0.015 0.000 1.402 40 I CB -1.243 36.746 38.000 -0.019 0.000 1.069 40 I HN 0.849 nan 8.210 nan 0.000 0.424 41 Q N 0.357 120.153 119.800 -0.008 0.000 2.123 41 Q HA -0.196 4.144 4.340 -0.000 0.000 0.199 41 Q C 2.215 178.214 176.000 -0.002 0.000 0.966 41 Q CA 1.133 56.934 55.803 -0.003 0.000 0.845 41 Q CB 0.135 28.872 28.738 -0.003 0.000 0.907 41 Q HN 0.513 nan 8.270 nan 0.000 0.439 42 Q N 0.055 119.852 119.800 -0.005 0.000 2.096 42 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 42 Q C 2.148 178.145 176.000 -0.005 0.000 0.982 42 Q CA 1.395 57.195 55.803 -0.005 0.000 0.850 42 Q CB -0.021 28.713 28.738 -0.008 0.000 0.901 42 Q HN 0.406 nan 8.270 nan 0.000 0.422 43 L N 0.187 121.405 121.223 -0.007 0.000 2.093 43 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 43 L C 1.344 178.215 176.870 0.001 0.000 1.085 43 L CA 0.071 54.906 54.840 -0.008 0.000 0.755 43 L CB -0.455 41.597 42.059 -0.011 0.000 0.904 43 L HN 0.116 nan 8.230 nan 0.000 0.435 47 N N 1.494 120.220 118.700 0.044 0.000 2.244 47 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 47 N C 1.737 177.317 175.510 0.117 0.000 1.016 47 N CA 1.347 54.451 53.050 0.090 0.000 0.866 47 N CB -0.036 38.488 38.487 0.061 0.000 0.980 47 N HN 0.178 nan 8.380 nan 0.000 0.430 48 V N 1.874 121.831 119.914 0.072 0.000 2.295 48 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 48 V C 2.250 178.383 176.094 0.066 0.000 1.049 48 V CA 1.216 63.550 62.300 0.057 0.000 1.024 48 V CB -0.374 31.471 31.823 0.036 0.000 0.648 48 V HN 0.217 nan 8.190 nan 0.000 0.447 49 I N -1.217 119.398 120.570 0.075 0.000 2.361 49 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 49 I C 2.410 178.598 176.117 0.119 0.000 1.133 49 I CA 1.691 63.037 61.300 0.077 0.000 1.413 49 I CB -0.439 37.601 38.000 0.067 0.000 1.073 49 I HN 0.356 nan 8.210 nan 0.000 0.424 50 Y N 1.976 122.277 120.300 0.002 0.000 2.145 50 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 50 Y C 2.777 178.678 175.900 0.002 0.000 1.145 50 Y CA 1.585 59.686 58.100 0.002 0.000 1.148 50 Y CB -0.401 38.060 38.460 0.002 0.000 0.981 50 Y HN 0.219 nan 8.280 nan 0.000 0.507 51 S N -2.438 113.249 115.700 -0.021 0.000 2.593 51 S HA 0.104 4.574 4.470 -0.000 0.000 0.217 51 S C 0.427 174.986 174.600 -0.068 0.000 0.966 51 S CA 0.515 58.647 58.200 -0.113 0.000 0.914 51 S CB -0.316 62.867 63.200 -0.028 0.000 0.776 51 S HN 0.289 nan 8.310 nan 0.000 0.523 52 T N 3.908 118.444 114.554 -0.031 0.000 3.583 52 T HA 0.336 4.686 4.350 -0.000 0.000 0.266 52 T C -3.109 171.585 174.700 -0.010 0.000 1.296 52 T CA -1.104 60.984 62.100 -0.021 0.000 1.668 52 T CB 1.243 70.108 68.868 -0.005 0.000 0.832 52 T HN 0.199 nan 8.240 nan 0.000 0.649 53 P HA 0.290 nan 4.420 nan 0.000 0.268 53 P C 1.065 178.363 177.300 -0.003 0.000 1.205 53 P CA 0.769 63.866 63.100 -0.004 0.000 0.771 53 P CB 0.599 32.290 31.700 -0.015 0.000 0.858 54 G N 2.401 111.204 108.800 0.006 0.000 2.159 54 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.256 54 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.256 54 G C 0.195 175.097 174.900 0.004 0.000 0.977 54 G CA -0.091 45.011 45.100 0.004 0.000 0.652 54 G HN 0.638 nan 8.290 nan 0.000 0.531 55 I N 2.116 122.690 120.570 0.007 0.000 2.813 55 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 55 I C 1.202 177.324 176.117 0.008 0.000 1.196 55 I CA 0.423 61.727 61.300 0.007 0.000 1.421 55 I CB 0.719 38.725 38.000 0.010 0.000 1.365 55 I HN 0.473 nan 8.210 nan 0.000 0.591 56 S N 5.300 121.004 115.700 0.006 0.000 2.616 56 S HA 0.233 4.703 4.470 -0.000 0.000 0.277 56 S C 0.922 175.526 174.600 0.007 0.000 1.234 56 S CA -0.892 57.311 58.200 0.006 0.000 1.028 56 S CB 1.826 65.028 63.200 0.004 0.000 0.988 56 S HN 0.522 nan 8.310 nan 0.000 0.522 57 V N 2.240 122.158 119.914 0.007 0.000 2.407 57 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 57 V C 2.955 179.053 176.094 0.006 0.000 1.055 57 V CA 2.278 64.582 62.300 0.007 0.000 1.049 57 V CB -1.818 30.009 31.823 0.006 0.000 0.662 57 V HN 1.022 nan 8.190 nan 0.000 0.455 58 A N 0.252 123.075 122.820 0.005 0.000 1.883 58 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 58 A C 1.995 179.582 177.584 0.005 0.000 1.186 58 A CA 2.211 54.250 52.037 0.005 0.000 0.624 58 A CB -0.581 18.422 19.000 0.004 0.000 0.822 58 A HN 0.564 nan 8.150 nan 0.000 0.444 59 D N -0.694 119.709 120.400 0.005 0.000 2.194 59 D HA -0.056 4.584 4.640 -0.000 0.000 0.204 59 D C 1.829 178.133 176.300 0.007 0.000 0.964 59 D CA 0.914 54.917 54.000 0.006 0.000 0.846 59 D CB -0.394 40.409 40.800 0.005 0.000 0.962 59 D HN 0.347 nan 8.370 nan 0.000 0.490 60 L N 1.100 122.328 121.223 0.008 0.000 2.046 60 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 60 L C 2.099 178.975 176.870 0.009 0.000 1.077 60 L CA 1.687 56.533 54.840 0.010 0.000 0.747 60 L CB -0.934 41.132 42.059 0.012 0.000 0.896 60 L HN -0.071 nan 8.230 nan 0.000 0.432 61 T N -0.667 113.891 114.554 0.008 0.000 2.652 61 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 61 T C 2.020 176.724 174.700 0.007 0.000 1.039 61 T CA 1.965 64.069 62.100 0.007 0.000 1.153 61 T CB -0.281 68.590 68.868 0.006 0.000 0.863 61 T HN 0.259 nan 8.240 nan 0.000 0.428 62 K N 0.683 121.087 120.400 0.006 0.000 2.057 62 K HA 0.029 4.349 4.320 -0.000 0.000 0.207 62 K C 2.414 179.019 176.600 0.007 0.000 1.049 62 K CA 1.137 57.428 56.287 0.006 0.000 0.931 62 K CB -0.432 32.072 32.500 0.006 0.000 0.714 62 K HN 0.254 nan 8.250 nan 0.000 0.440 63 R N 0.773 121.278 120.500 0.008 0.000 2.083 63 R HA 0.025 4.365 4.340 -0.000 0.000 0.237 63 R C 2.175 178.481 176.300 0.010 0.000 1.137 63 R CA 1.605 57.710 56.100 0.009 0.000 0.951 63 R CB -0.649 29.657 30.300 0.011 0.000 0.851 63 R HN 0.335 nan 8.270 nan 0.000 0.434 64 L N 0.053 121.282 121.223 0.010 0.000 2.395 64 L HA 0.146 4.486 4.340 -0.000 0.000 0.218 64 L C 0.497 177.372 176.870 0.008 0.000 1.130 64 L CA 0.189 55.035 54.840 0.009 0.000 0.826 64 L CB -0.135 41.929 42.059 0.009 0.000 0.941 64 L HN 0.242 nan 8.230 nan 0.000 0.451 65 I N 0.586 121.160 120.570 0.008 0.000 6.521 65 I HA -0.262 3.908 4.170 -0.000 0.000 0.126 65 I C -0.046 176.075 176.117 0.006 0.000 1.822 65 I CA 0.347 61.652 61.300 0.007 0.000 2.063 65 I CB -1.935 36.070 38.000 0.008 0.000 3.493 65 I HN 0.276 nan 8.210 nan 0.000 0.177 66 I N -3.065 117.509 120.570 0.006 0.000 3.067 66 I HA 0.685 4.855 4.170 -0.000 0.000 0.312 66 I C 0.652 176.772 176.117 0.004 0.000 1.073 66 I CA -0.772 60.531 61.300 0.005 0.000 1.016 66 I CB 1.888 39.891 38.000 0.004 0.000 1.227 66 I HN -0.090 nan 8.210 nan 0.000 0.456 67 T N 2.114 116.670 114.554 0.004 0.000 2.898 67 T HA 0.176 4.526 4.350 -0.000 0.000 0.301 67 T C 1.291 175.993 174.700 0.003 0.000 1.049 67 T CA 0.237 62.339 62.100 0.003 0.000 1.095 67 T CB 1.248 70.118 68.868 0.003 0.000 0.976 67 T HN 0.924 nan 8.240 nan 0.000 0.539 68 G N 0.970 109.772 108.800 0.003 0.000 2.448 68 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 68 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 68 G C 1.770 176.672 174.900 0.003 0.000 1.127 68 G CA 0.830 45.932 45.100 0.003 0.000 0.766 68 G HN 0.747 nan 8.290 nan 0.000 0.552 69 S N 1.674 117.375 115.700 0.002 0.000 2.338 69 S HA -0.177 4.293 4.470 -0.000 0.000 0.218 69 S C 2.597 177.198 174.600 0.002 0.000 1.032 69 S CA 1.855 60.057 58.200 0.002 0.000 0.999 69 S CB -0.897 62.304 63.200 0.002 0.000 0.905 69 S HN 0.533 nan 8.310 nan 0.000 0.439 70 S N 3.231 118.932 115.700 0.002 0.000 2.382 70 S HA 0.060 4.529 4.470 -0.000 0.000 0.228 70 S C 2.144 176.745 174.600 0.002 0.000 1.027 70 S CA 0.890 59.091 58.200 0.002 0.000 0.991 70 S CB -1.079 62.122 63.200 0.001 0.000 0.823 70 S HN 0.786 nan 8.310 nan 0.000 0.469 71 A N 2.278 125.100 122.820 0.003 0.000 1.902 71 A HA 0.238 4.558 4.320 -0.000 0.000 0.217 71 A C 2.532 180.118 177.584 0.004 0.000 1.181 71 A CA 1.830 53.869 52.037 0.004 0.000 0.623 71 A CB -1.443 17.559 19.000 0.005 0.000 0.818 71 A HN 0.807 nan 8.150 nan 0.000 0.443 72 A N -0.328 122.494 122.820 0.003 0.000 1.930 72 A HA 0.224 4.544 4.320 -0.000 0.000 0.217 72 A C 2.477 180.062 177.584 0.002 0.000 1.175 72 A CA 1.905 53.944 52.037 0.003 0.000 0.627 72 A CB -0.911 18.090 19.000 0.003 0.000 0.815 72 A HN 0.993 nan 8.150 nan 0.000 0.443 73 A N 0.493 123.314 122.820 0.002 0.000 1.877 73 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 73 A C 1.894 179.478 177.584 0.001 0.000 1.186 73 A CA 1.970 54.007 52.037 0.001 0.000 0.620 73 A CB -0.733 18.267 19.000 0.000 0.000 0.822 73 A HN 0.561 nan 8.150 nan 0.000 0.443 74 N N -0.167 118.534 118.700 0.001 0.000 2.166 74 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 74 N C 1.486 176.998 175.510 0.002 0.000 1.019 74 N CA 1.394 54.444 53.050 0.001 0.000 0.856 74 N CB -0.383 38.105 38.487 0.002 0.000 0.993 74 N HN 0.224 nan 8.380 nan 0.000 0.426 75 V N 1.129 121.046 119.914 0.004 0.000 2.295 75 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 75 V C 2.335 178.431 176.094 0.004 0.000 1.049 75 V CA 2.420 64.723 62.300 0.005 0.000 1.024 75 V CB -1.334 30.492 31.823 0.006 0.000 0.648 75 V HN 0.552 nan 8.190 nan 0.000 0.447 76 D N -0.028 120.374 120.400 0.003 0.000 2.116 76 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 76 D C 2.237 178.538 176.300 0.001 0.000 0.998 76 D CA 1.814 55.816 54.000 0.002 0.000 0.836 76 D CB -1.083 39.718 40.800 0.001 0.000 0.951 76 D HN 0.551 nan 8.370 nan 0.000 0.449 77 G N -0.050 108.751 108.800 0.000 0.000 2.440 77 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 77 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 77 G C 1.821 176.720 174.900 -0.001 0.000 1.154 77 G CA 0.919 46.019 45.100 -0.001 0.000 0.767 77 G HN 0.537 nan 8.290 nan 0.000 0.552 78 L N -0.030 121.193 121.223 0.000 0.000 2.217 78 L HA 0.089 4.429 4.340 -0.000 0.000 0.211 78 L C 2.751 179.622 176.870 0.001 0.000 1.107 78 L CA 0.353 55.193 54.840 0.000 0.000 0.783 78 L CB -0.266 41.794 42.059 0.002 0.000 0.919 78 L HN 0.213 nan 8.230 nan 0.000 0.442 79 I N -0.896 119.676 120.570 0.002 0.000 2.353 79 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 79 I C 2.546 178.664 176.117 0.001 0.000 1.119 79 I CA 0.873 62.174 61.300 0.003 0.000 1.417 79 I CB -0.132 37.870 38.000 0.003 0.000 1.078 79 I HN 0.149 nan 8.210 nan 0.000 0.421 80 S N 1.017 116.717 115.700 0.000 0.000 2.368 80 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 80 S C 1.839 176.439 174.600 -0.001 0.000 1.030 80 S CA 1.194 59.394 58.200 -0.000 0.000 0.999 80 S CB -0.291 62.909 63.200 -0.001 0.000 0.844 80 S HN 0.363 nan 8.310 nan 0.000 0.459 81 L N 0.938 122.159 121.223 -0.002 0.000 2.610 81 L HA 0.166 4.506 4.340 -0.000 0.000 0.232 81 L C 1.554 178.421 176.870 -0.004 0.000 1.149 81 L CA 0.304 55.142 54.840 -0.004 0.000 0.872 81 L CB -0.792 41.264 42.059 -0.005 0.000 0.992 81 L HN 0.495 nan 8.230 nan 0.000 0.447 82 G N 0.431 109.230 108.800 -0.002 0.000 2.221 82 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 82 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 82 G C 0.625 175.524 174.900 -0.002 0.000 1.041 82 G CA 0.325 45.424 45.100 -0.001 0.000 0.807 82 G HN 0.390 nan 8.290 nan 0.000 0.502 83 L N -0.994 120.228 121.223 -0.002 0.000 2.554 83 L HA 0.367 4.707 4.340 -0.000 0.000 0.225 83 L C 1.019 177.892 176.870 0.004 0.000 1.104 83 L CA 0.698 55.535 54.840 -0.004 0.000 0.866 83 L CB 0.378 42.431 42.059 -0.010 0.000 1.047 83 L HN 0.472 nan 8.230 nan 0.000 0.468 84 V N -2.092 117.827 119.914 0.008 0.000 2.808 84 V HA 0.610 4.730 4.120 -0.000 0.000 0.308 84 V C -0.497 175.605 176.094 0.013 0.000 1.099 84 V CA -1.010 61.299 62.300 0.015 0.000 0.920 84 V CB 1.765 33.598 31.823 0.016 0.000 1.014 84 V HN -0.102 nan 8.190 nan 0.000 0.425 85 V N 0.715 120.639 119.914 0.016 0.000 2.398 85 V HA 0.951 5.071 4.120 -0.000 0.000 0.286 85 V C 0.295 176.396 176.094 0.012 0.000 1.026 85 V CA -0.165 62.142 62.300 0.013 0.000 0.868 85 V CB 0.832 32.663 31.823 0.013 0.000 0.982 85 V HN 1.565 nan 8.190 nan 0.000 0.443 86 K N 3.983 124.389 120.400 0.009 0.000 2.412 86 K HA 0.536 4.856 4.320 -0.000 0.000 0.281 86 K C 0.471 177.076 176.600 0.008 0.000 1.027 86 K CA 0.151 56.443 56.287 0.008 0.000 0.989 86 K CB 0.332 32.836 32.500 0.006 0.000 0.935 86 K HN 0.879 nan 8.250 nan 0.000 0.475 87 L N 1.320 122.548 121.223 0.008 0.000 2.375 87 L HA 0.072 4.412 4.340 -0.000 0.000 0.215 87 L C 1.498 178.371 176.870 0.005 0.000 1.108 87 L CA 1.202 56.046 54.840 0.006 0.000 0.830 87 L CB -1.289 40.774 42.059 0.006 0.000 0.959 87 L HN 1.173 nan 8.230 nan 0.000 0.457 98 L N 3.298 124.523 121.223 0.004 0.000 2.559 98 L HA 0.260 4.600 4.340 -0.000 0.000 0.274 98 L C 0.230 177.103 176.870 0.006 0.000 1.205 98 L CA 0.786 55.629 54.840 0.005 0.000 0.907 98 L CB 0.238 42.300 42.059 0.005 0.000 1.153 98 L HN 0.105 nan 8.230 nan 0.000 0.490 99 T N 4.323 118.880 114.554 0.006 0.000 2.829 99 T HA 0.697 5.047 4.350 -0.000 0.000 0.282 99 T C -0.226 174.480 174.700 0.009 0.000 0.990 99 T CA -0.844 61.260 62.100 0.007 0.000 1.028 99 T CB 1.050 69.921 68.868 0.005 0.000 0.951 99 T HN 0.492 nan 8.240 nan 0.000 0.460 100 L N 2.351 123.581 121.223 0.012 0.000 2.341 100 L HA 0.767 5.107 4.340 -0.000 0.000 0.267 100 L C -0.123 176.760 176.870 0.021 0.000 1.009 100 L CA -1.145 53.704 54.840 0.016 0.000 0.819 100 L CB 2.230 44.300 42.059 0.018 0.000 1.323 100 L HN 0.874 nan 8.230 nan 0.000 0.425 101 K N 1.495 121.911 120.400 0.026 0.000 2.509 101 K HA 0.698 5.018 4.320 -0.000 0.000 0.266 101 K C -1.551 175.078 176.600 0.047 0.000 0.987 101 K CA -0.952 55.358 56.287 0.037 0.000 0.868 101 K CB 1.889 34.406 32.500 0.030 0.000 1.421 101 K HN 0.408 nan 8.250 nan 0.000 0.444 102 L N 2.072 123.339 121.223 0.073 0.000 2.375 102 L HA 0.284 4.624 4.340 -0.000 0.000 0.271 102 L C 0.577 177.479 176.870 0.052 0.000 1.107 102 L CA -0.706 54.175 54.840 0.068 0.000 0.806 102 L CB 1.648 43.770 42.059 0.105 0.000 1.146 102 L HN 0.969 nan 8.230 nan 0.000 0.447 103 S N 1.057 116.775 115.700 0.030 0.000 2.645 103 S HA 0.322 4.792 4.470 -0.000 0.000 0.266 103 S C 1.119 175.730 174.600 0.019 0.000 1.258 103 S CA -0.041 58.172 58.200 0.021 0.000 0.990 103 S CB 1.500 64.705 63.200 0.010 0.000 0.967 103 S HN 0.650 nan 8.310 nan 0.000 0.556 104 K N 0.945 121.354 120.400 0.015 0.000 2.074 104 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 104 K C 2.001 178.595 176.600 -0.010 0.000 1.048 104 K CA 2.330 58.623 56.287 0.010 0.000 0.926 104 K CB -1.427 31.077 32.500 0.007 0.000 0.713 104 K HN 0.741 nan 8.250 nan 0.000 0.444 105 K N 0.202 120.594 120.400 -0.012 0.000 2.097 105 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 105 K C 2.310 178.887 176.600 -0.038 0.000 1.049 105 K CA 1.718 57.992 56.287 -0.023 0.000 0.933 105 K CB -0.875 31.616 32.500 -0.015 0.000 0.717 105 K HN 0.371 nan 8.250 nan 0.000 0.442 106 G N 0.171 108.951 108.800 -0.034 0.000 2.403 106 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 106 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 106 G C 1.208 176.038 174.900 -0.117 0.000 1.154 106 G CA 0.607 45.676 45.100 -0.052 0.000 0.784 106 G HN 0.447 nan 8.290 nan 0.000 0.538 107 E N 0.488 120.621 120.200 -0.111 0.000 2.047 107 E HA -0.030 4.319 4.350 -0.000 0.000 0.191 107 E C 2.559 179.020 176.600 -0.232 0.000 0.987 107 E CA 1.078 57.339 56.400 -0.231 0.000 0.799 107 E CB -0.342 29.334 29.700 -0.040 0.000 0.752 107 E HN 0.500 nan 8.360 nan 0.000 0.449 108 D N 1.536 121.866 120.400 -0.117 0.000 2.116 108 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 108 D C 2.005 178.240 176.300 -0.108 0.000 0.998 108 D CA 1.431 55.375 54.000 -0.094 0.000 0.836 108 D CB -0.834 39.933 40.800 -0.056 0.000 0.951 108 D HN 0.019 nan 8.370 nan 0.000 0.449 109 L N 0.025 121.187 121.223 -0.102 0.000 2.093 109 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 109 L C 2.947 179.745 176.870 -0.119 0.000 1.085 109 L CA 1.337 56.124 54.840 -0.088 0.000 0.755 109 L CB -0.297 41.724 42.059 -0.063 0.000 0.904 109 L HN 0.310 nan 8.230 nan 0.000 0.435 110 S N 0.071 115.649 115.700 -0.203 0.000 2.356 110 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 110 S C 1.989 176.455 174.600 -0.223 0.000 1.032 110 S CA 1.429 59.468 58.200 -0.267 0.000 1.005 110 S CB 0.020 62.884 63.200 -0.560 0.000 0.867 110 S HN 0.324 nan 8.310 nan 0.000 0.449 111 K N 0.420 120.676 120.400 -0.239 0.000 2.063 111 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 111 K C 2.403 178.954 176.600 -0.082 0.000 1.048 111 K CA 1.429 57.636 56.287 -0.134 0.000 0.928 111 K CB -0.186 32.249 32.500 -0.109 0.000 0.713 111 K HN 0.308 nan 8.250 nan 0.000 0.442 112 R N 0.113 120.565 120.500 -0.078 0.000 2.189 112 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 112 R C 2.448 178.738 176.300 -0.016 0.000 1.092 112 R CA 0.977 57.047 56.100 -0.050 0.000 0.989 112 R CB -0.146 30.130 30.300 -0.040 0.000 0.876 112 R HN 0.086 nan 8.270 nan 0.000 0.457 113 S N -0.037 115.649 115.700 -0.024 0.000 2.406 113 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 113 S C 1.948 176.560 174.600 0.020 0.000 1.020 113 S CA 1.688 59.888 58.200 0.000 0.000 0.965 113 S CB -0.020 63.167 63.200 -0.021 0.000 0.798 113 S HN 0.537 nan 8.310 nan 0.000 0.488 114 T N -1.126 113.435 114.554 0.011 0.000 3.010 114 T HA 0.411 4.761 4.350 -0.000 0.000 0.252 114 T C 0.946 175.688 174.700 0.069 0.000 1.047 114 T CA 0.558 62.682 62.100 0.040 0.000 1.140 114 T CB -0.279 68.612 68.868 0.037 0.000 0.885 114 T HN 0.320 nan 8.240 nan 0.000 0.464 115 A N 2.614 125.450 122.820 0.027 0.000 3.094 115 A HA 0.433 4.753 4.320 -0.000 0.000 0.288 115 A C 0.334 177.907 177.584 -0.019 0.000 1.519 115 A CA -0.684 51.346 52.037 -0.012 0.000 1.227 115 A CB -0.931 17.980 19.000 -0.149 0.000 1.175 115 A HN 0.356 nan 8.150 nan 0.000 0.568 116 N N 1.948 120.726 118.700 0.131 0.000 2.406 116 N HA 0.164 4.904 4.740 -0.000 0.000 0.274 116 N C 1.184 176.798 175.510 0.174 0.000 1.249 116 N CA 0.505 53.651 53.050 0.159 0.000 0.951 116 N CB 0.709 39.303 38.487 0.178 0.000 1.241 116 N HN 0.474 nan 8.380 nan 0.000 0.485 117 A N 4.689 127.527 122.820 0.031 0.000 2.024 117 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 117 A C 0.787 178.295 177.584 -0.126 0.000 1.164 117 A CA 0.804 52.771 52.037 -0.116 0.000 0.643 117 A CB -0.484 18.366 19.000 -0.250 0.000 0.806 117 A HN 0.617 nan 8.150 nan 0.000 0.451 121 K N 1.637 121.986 120.400 -0.084 0.000 2.057 121 K HA 0.447 4.767 4.320 -0.000 0.000 0.206 121 K C 1.284 177.786 176.600 -0.163 0.000 1.050 121 K CA 1.199 57.410 56.287 -0.126 0.000 0.935 121 K CB -1.140 31.271 32.500 -0.149 0.000 0.715 121 K HN 0.424 nan 8.250 nan 0.000 0.439 126 V N 1.355 121.301 119.914 0.054 0.000 2.295 126 V HA -0.019 4.101 4.120 -0.000 0.000 0.246 126 V C 2.127 178.382 176.094 0.268 0.000 1.049 126 V CA 2.446 64.827 62.300 0.136 0.000 1.024 126 V CB -0.700 31.203 31.823 0.134 0.000 0.648 126 V HN 0.486 nan 8.190 nan 0.000 0.447 127 F N 0.923 120.862 119.950 -0.017 0.000 2.365 127 F HA -0.095 4.432 4.527 0.000 0.000 0.300 127 F C 2.542 178.337 175.800 -0.008 0.000 1.090 127 F CA 1.071 59.063 58.000 -0.015 0.000 1.408 127 F CB -1.031 37.957 39.000 -0.021 0.000 1.060 127 F HN 0.171 nan 8.300 nan 0.000 0.534 128 E N -0.912 119.391 120.200 0.171 0.000 2.418 128 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 128 E C 1.262 177.897 176.600 0.058 0.000 1.026 128 E CA 0.488 56.942 56.400 0.089 0.000 0.862 128 E CB -0.454 29.285 29.700 0.065 0.000 0.799 128 E HN 0.435 nan 8.360 nan 0.000 0.518 129 N N -0.157 118.582 118.700 0.065 0.000 2.204 129 N HA 0.222 4.962 4.740 -0.000 0.000 0.219 129 N C -0.348 175.174 175.510 0.019 0.000 1.151 129 N CA 0.108 53.182 53.050 0.040 0.000 0.867 129 N CB 0.763 39.278 38.487 0.047 0.000 1.043 129 N HN 0.274 nan 8.380 nan 0.000 0.516 130 L N 0.376 121.598 121.223 -0.002 0.000 2.370 130 L HA 0.403 4.743 4.340 -0.000 0.000 0.266 130 L C 0.725 177.548 176.870 -0.078 0.000 1.002 130 L CA -0.835 53.969 54.840 -0.059 0.000 0.818 130 L CB 2.033 44.009 42.059 -0.139 0.000 1.325 130 L HN -0.042 nan 8.230 nan 0.000 0.418 131 T N -2.451 112.056 114.554 -0.079 0.000 2.788 131 T HA 0.266 4.616 4.350 -0.000 0.000 0.287 131 T C 1.137 175.776 174.700 -0.103 0.000 1.007 131 T CA 0.215 62.274 62.100 -0.069 0.000 1.005 131 T CB 1.294 70.131 68.868 -0.051 0.000 1.012 131 T HN 0.756 nan 8.240 nan 0.000 0.530 132 E N 0.988 121.141 120.200 -0.078 0.000 2.153 132 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 132 E C 1.957 178.503 176.600 -0.091 0.000 0.988 132 E CA 1.464 57.813 56.400 -0.086 0.000 0.811 132 E CB -0.977 28.693 29.700 -0.049 0.000 0.746 132 E HN 0.715 nan 8.360 nan 0.000 0.466 133 N N 0.128 118.784 118.700 -0.073 0.000 2.250 133 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 133 N C 1.837 177.300 175.510 -0.079 0.000 1.017 133 N CA 1.258 54.271 53.050 -0.063 0.000 0.866 133 N CB -0.102 38.359 38.487 -0.043 0.000 0.985 133 N HN 0.644 nan 8.380 nan 0.000 0.429 134 E N 0.656 120.799 120.200 -0.095 0.000 2.051 134 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 134 E C 1.939 178.443 176.600 -0.160 0.000 0.991 134 E CA 0.699 57.035 56.400 -0.106 0.000 0.799 134 E CB -0.114 29.525 29.700 -0.102 0.000 0.748 134 E HN 0.305 nan 8.360 nan 0.000 0.449 135 I N 1.353 121.770 120.570 -0.255 0.000 2.151 135 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 135 I C 2.313 178.304 176.117 -0.210 0.000 1.080 135 I CA 1.442 62.502 61.300 -0.399 0.000 1.339 135 I CB -0.286 37.375 38.000 -0.565 0.000 1.039 135 I HN 0.134 nan 8.210 nan 0.000 0.409 136 E N 0.232 120.353 120.200 -0.133 0.000 2.077 136 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 136 E C 2.130 178.703 176.600 -0.045 0.000 0.989 136 E CA 0.954 57.312 56.400 -0.068 0.000 0.800 136 E CB -0.020 29.650 29.700 -0.049 0.000 0.746 136 E HN 0.416 nan 8.360 nan 0.000 0.452 137 E N 0.538 120.708 120.200 -0.050 0.000 2.152 137 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 137 E C 2.145 178.735 176.600 -0.018 0.000 0.983 137 E CA 0.343 56.726 56.400 -0.029 0.000 0.818 137 E CB -0.068 29.614 29.700 -0.030 0.000 0.758 137 E HN 0.155 nan 8.360 nan 0.000 0.467 138 L N 1.054 122.256 121.223 -0.034 0.000 2.017 138 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 138 L C 2.186 179.073 176.870 0.028 0.000 1.073 138 L CA 1.425 56.263 54.840 -0.004 0.000 0.745 138 L CB -0.443 41.599 42.059 -0.027 0.000 0.894 138 L HN 0.024 nan 8.230 nan 0.000 0.432 139 I N -0.760 119.820 120.570 0.016 0.000 2.179 139 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 139 I C 2.763 178.899 176.117 0.032 0.000 1.088 139 I CA 1.547 62.869 61.300 0.037 0.000 1.357 139 I CB -0.382 37.639 38.000 0.034 0.000 1.051 139 I HN 0.300 nan 8.210 nan 0.000 0.409 140 R N 1.125 121.636 120.500 0.018 0.000 2.081 140 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 140 R C 2.329 178.646 176.300 0.027 0.000 1.131 140 R CA 1.458 57.569 56.100 0.018 0.000 0.960 140 R CB -0.153 30.152 30.300 0.008 0.000 0.856 140 R HN 0.312 nan 8.270 nan 0.000 0.436 141 L N 0.605 121.847 121.223 0.031 0.000 2.044 141 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 141 L C 2.140 179.052 176.870 0.070 0.000 1.075 141 L CA 0.980 55.845 54.840 0.042 0.000 0.747 141 L CB -0.545 41.535 42.059 0.035 0.000 0.903 141 L HN 0.240 nan 8.230 nan 0.000 0.435 142 N N 0.302 119.055 118.700 0.089 0.000 2.166 142 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 142 N C 1.795 177.344 175.510 0.066 0.000 1.019 142 N CA 1.196 54.317 53.050 0.119 0.000 0.856 142 N CB -0.074 38.495 38.487 0.137 0.000 0.993 142 N HN 0.293 nan 8.380 nan 0.000 0.426 143 K N 1.294 121.723 120.400 0.047 0.000 2.057 143 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 143 K C 1.985 178.602 176.600 0.029 0.000 1.050 143 K CA 1.099 57.404 56.287 0.030 0.000 0.935 143 K CB 0.062 32.579 32.500 0.027 0.000 0.715 143 K HN 0.005 nan 8.250 nan 0.000 0.439 144 K N 0.135 120.556 120.400 0.035 0.000 2.057 144 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 144 K C 1.803 178.425 176.600 0.038 0.000 1.049 144 K CA 1.408 57.714 56.287 0.032 0.000 0.931 144 K CB 0.030 32.549 32.500 0.032 0.000 0.714 144 K HN -0.031 nan 8.250 nan 0.000 0.440 145 V N 1.573 121.521 119.914 0.056 0.000 2.295 145 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 145 V C 2.383 178.499 176.094 0.036 0.000 1.049 145 V CA 2.200 64.540 62.300 0.068 0.000 1.024 145 V CB -0.511 31.390 31.823 0.130 0.000 0.648 145 V HN 0.496 nan 8.190 nan 0.000 0.447 146 E N 0.582 120.793 120.200 0.017 0.000 2.058 146 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 146 E C 2.297 178.899 176.600 0.003 0.000 0.997 146 E CA 2.297 58.693 56.400 -0.006 0.000 0.801 146 E CB -0.185 29.506 29.700 -0.014 0.000 0.746 146 E HN 0.796 nan 8.360 nan 0.000 0.450 147 T N -0.294 114.266 114.554 0.011 0.000 2.746 147 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 147 T C 2.153 176.860 174.700 0.012 0.000 1.039 147 T CA 1.241 63.347 62.100 0.010 0.000 1.142 147 T CB -0.538 68.337 68.868 0.012 0.000 0.866 147 T HN 0.155 nan 8.240 nan 0.000 0.444 148 L N 0.206 121.440 121.223 0.017 0.000 2.141 148 L HA 0.079 4.419 4.340 -0.000 0.000 0.209 148 L C 2.780 179.660 176.870 0.017 0.000 1.094 148 L CA 0.895 55.746 54.840 0.019 0.000 0.763 148 L CB -0.579 41.495 42.059 0.025 0.000 0.908 148 L HN 0.251 nan 8.230 nan 0.000 0.437 149 L N -0.392 120.841 121.223 0.016 0.000 2.056 149 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 149 L C 2.555 179.430 176.870 0.007 0.000 1.078 149 L CA 1.310 56.157 54.840 0.013 0.000 0.749 149 L CB -0.384 41.679 42.059 0.006 0.000 0.901 149 L HN 0.188 nan 8.230 nan 0.000 0.433 150 K N 0.050 120.453 120.400 0.005 0.000 2.211 150 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 150 K C 0.768 177.372 176.600 0.005 0.000 1.047 150 K CA 0.913 57.203 56.287 0.003 0.000 0.935 150 K CB -0.010 32.491 32.500 0.002 0.000 0.728 150 K HN 0.316 nan 8.250 nan 0.000 0.452 151 K N 0.000 120.404 120.400 0.007 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.291 56.287 0.007 0.000 0.838 151 K CB 0.000 32.505 32.500 0.009 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543