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 3bim_1_F DATA FIRST_RESID 5 DATA SEQUENCE ADSQIQFTRH ASDVLLNLNR LRSRDILTDV VIVVSREQFR AHKTVLMACS DATA SEQUENCE GLFYSIFTDQ LKRNLSVINL DPEINPEGFN ILLDFMYTSR LNLREGNIMA DATA SEQUENCE VMATAMYLQM EHVVDTCRKF IK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.586 177.584 0.003 0.000 1.274 5 A CA 0.000 52.038 52.037 0.001 0.000 0.836 5 A CB 0.000 19.000 19.000 0.001 0.000 0.831 6 D N 1.036 121.438 120.400 0.003 0.000 2.389 6 D HA 0.496 5.135 4.640 -0.001 0.000 0.247 6 D C 0.032 176.335 176.300 0.005 0.000 1.128 6 D CA 1.279 55.281 54.000 0.004 0.000 0.884 6 D CB 1.211 42.013 40.800 0.003 0.000 1.194 6 D HN 0.190 nan 8.370 nan 0.000 0.441 7 S N 1.708 117.413 115.700 0.009 0.000 2.819 7 S HA 0.432 4.901 4.470 -0.001 0.000 0.299 7 S C -1.901 172.709 174.600 0.018 0.000 1.192 7 S CA -0.506 57.701 58.200 0.011 0.000 0.847 7 S CB 1.684 64.891 63.200 0.011 0.000 1.224 7 S HN 0.515 nan 8.310 nan 0.000 0.537 8 Q N 1.837 121.652 119.800 0.024 0.000 2.821 8 Q HA 0.338 4.678 4.340 -0.001 0.000 0.217 8 Q C -2.011 174.017 176.000 0.046 0.000 0.775 8 Q CA 0.058 55.882 55.803 0.034 0.000 0.930 8 Q CB 0.547 29.299 28.738 0.023 0.000 1.511 8 Q HN 0.725 nan 8.270 nan 0.000 0.457 9 I N 2.722 123.343 120.570 0.085 0.000 2.336 9 I HA 0.326 4.495 4.170 -0.001 0.000 0.292 9 I C 0.258 176.488 176.117 0.188 0.000 0.991 9 I CA -0.563 60.796 61.300 0.099 0.000 1.227 9 I CB 1.547 39.625 38.000 0.131 0.000 1.366 9 I HN 0.277 nan 8.210 nan 0.000 0.466 10 Q N 5.763 125.627 119.800 0.107 0.000 2.331 10 Q HA 0.392 4.731 4.340 -0.001 0.000 0.257 10 Q C -1.288 174.816 176.000 0.174 0.000 0.957 10 Q CA -0.555 55.348 55.803 0.165 0.000 0.923 10 Q CB 1.259 30.047 28.738 0.082 0.000 1.212 10 Q HN 0.412 nan 8.270 nan 0.000 0.443 11 F N 1.891 121.844 119.950 0.004 0.000 2.423 11 F HA 0.075 4.602 4.527 0.000 0.000 0.356 11 F C 1.648 177.483 175.800 0.059 0.000 1.170 11 F CA -0.612 57.403 58.000 0.024 0.000 1.163 11 F CB 0.390 39.396 39.000 0.010 0.000 1.318 11 F HN 0.562 nan 8.300 nan 0.000 0.569 12 T N -0.709 113.921 114.554 0.126 0.000 3.077 12 T HA -0.155 4.195 4.350 -0.001 0.000 0.269 12 T C 1.257 176.014 174.700 0.095 0.000 1.146 12 T CA 0.858 63.011 62.100 0.089 0.000 1.091 12 T CB -0.330 68.556 68.868 0.031 0.000 0.892 12 T HN 0.633 nan 8.240 nan 0.000 0.533 13 R N -0.921 119.659 120.500 0.135 0.000 2.508 13 R HA 0.314 4.653 4.340 -0.001 0.000 0.300 13 R C 1.675 178.056 176.300 0.136 0.000 0.970 13 R CA -0.099 56.065 56.100 0.106 0.000 1.102 13 R CB -0.510 29.835 30.300 0.075 0.000 1.246 13 R HN 0.390 nan 8.270 nan 0.000 0.539 14 H N 2.548 121.677 119.070 0.098 0.000 2.290 14 H HA -0.002 4.553 4.556 -0.001 0.000 0.298 14 H C 2.082 177.418 175.328 0.013 0.000 1.087 14 H CA 2.345 58.427 56.048 0.057 0.000 1.291 14 H CB -0.112 29.678 29.762 0.048 0.000 1.369 14 H HN 0.222 nan 8.280 nan 0.000 0.492 15 A N -0.302 122.402 122.820 -0.194 0.000 1.884 15 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 15 A C 2.748 180.223 177.584 -0.182 0.000 1.197 15 A CA 2.574 54.468 52.037 -0.238 0.000 0.637 15 A CB -1.499 17.441 19.000 -0.100 0.000 0.827 15 A HN 0.572 nan 8.150 nan 0.000 0.450 16 S N -0.814 114.829 115.700 -0.095 0.000 2.402 16 S HA -0.159 4.311 4.470 -0.001 0.000 0.229 16 S C 1.562 176.126 174.600 -0.060 0.000 1.021 16 S CA 1.559 59.720 58.200 -0.065 0.000 0.974 16 S CB -0.516 62.669 63.200 -0.025 0.000 0.800 16 S HN 0.564 nan 8.310 nan 0.000 0.484 17 D N 0.593 120.957 120.400 -0.059 0.000 2.162 17 D HA 0.003 4.642 4.640 -0.001 0.000 0.203 17 D C 2.088 178.344 176.300 -0.073 0.000 0.967 17 D CA 0.870 54.849 54.000 -0.035 0.000 0.840 17 D CB -0.273 40.539 40.800 0.021 0.000 0.972 17 D HN 0.315 nan 8.370 nan 0.000 0.482 18 V N 1.305 121.118 119.914 -0.169 0.000 2.295 18 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 18 V C 2.550 178.577 176.094 -0.112 0.000 1.049 18 V CA 0.970 63.170 62.300 -0.168 0.000 1.024 18 V CB -0.441 31.210 31.823 -0.286 0.000 0.648 18 V HN 0.113 nan 8.190 nan 0.000 0.447 19 L N -0.540 120.613 121.223 -0.117 0.000 2.012 19 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 19 L C 2.304 179.165 176.870 -0.014 0.000 1.073 19 L CA 1.788 56.580 54.840 -0.080 0.000 0.748 19 L CB -0.742 41.254 42.059 -0.104 0.000 0.891 19 L HN 0.173 nan 8.230 nan 0.000 0.431 20 L N -0.231 120.980 121.223 -0.021 0.000 2.043 20 L HA -0.275 4.065 4.340 -0.001 0.000 0.212 20 L C 2.305 179.183 176.870 0.013 0.000 1.075 20 L CA 1.816 56.657 54.840 0.003 0.000 0.752 20 L CB -1.501 40.556 42.059 -0.003 0.000 0.891 20 L HN 0.455 nan 8.230 nan 0.000 0.432 21 N N -0.608 118.091 118.700 -0.002 0.000 2.270 21 N HA -0.090 4.650 4.740 -0.001 0.000 0.181 21 N C 1.965 177.481 175.510 0.010 0.000 1.016 21 N CA 0.714 53.764 53.050 -0.000 0.000 0.870 21 N CB -0.108 38.371 38.487 -0.014 0.000 0.979 21 N HN 0.319 nan 8.380 nan 0.000 0.431 22 L N 0.960 122.192 121.223 0.015 0.000 2.042 22 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 22 L C 2.157 179.150 176.870 0.204 0.000 1.076 22 L CA 1.086 55.962 54.840 0.061 0.000 0.749 22 L CB -0.461 41.617 42.059 0.032 0.000 0.893 22 L HN 0.288 nan 8.230 nan 0.000 0.432 23 N N -0.396 118.428 118.700 0.207 0.000 2.188 23 N HA -0.177 4.562 4.740 -0.001 0.000 0.184 23 N C 1.997 177.513 175.510 0.010 0.000 1.018 23 N CA 0.557 53.675 53.050 0.112 0.000 0.858 23 N CB 0.203 38.755 38.487 0.107 0.000 0.989 23 N HN 0.201 nan 8.380 nan 0.000 0.426 24 R N 1.064 121.579 120.500 0.025 0.000 2.081 24 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 24 R C 2.291 178.601 176.300 0.017 0.000 1.131 24 R CA 0.607 56.713 56.100 0.010 0.000 0.960 24 R CB -1.184 29.122 30.300 0.010 0.000 0.856 24 R HN 0.378 nan 8.270 nan 0.000 0.436 25 L N 0.283 121.531 121.223 0.042 0.000 2.042 25 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 25 L C 2.882 179.815 176.870 0.105 0.000 1.076 25 L CA 1.396 56.282 54.840 0.075 0.000 0.749 25 L CB -0.459 41.639 42.059 0.065 0.000 0.893 25 L HN 0.197 nan 8.230 nan 0.000 0.432 26 R N 0.196 120.745 120.500 0.081 0.000 2.073 26 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 26 R C 2.446 178.687 176.300 -0.099 0.000 1.134 26 R CA 1.819 57.874 56.100 -0.075 0.000 0.952 26 R CB -0.134 29.888 30.300 -0.464 0.000 0.850 26 R HN 0.262 nan 8.270 nan 0.000 0.433 27 S N 0.630 116.282 115.700 -0.080 0.000 2.407 27 S HA -0.155 4.315 4.470 -0.001 0.000 0.235 27 S C 1.473 176.051 174.600 -0.036 0.000 1.036 27 S CA 1.520 59.686 58.200 -0.056 0.000 1.013 27 S CB -0.214 62.965 63.200 -0.035 0.000 0.820 27 S HN 0.441 nan 8.310 nan 0.000 0.476 28 R N 0.522 121.010 120.500 -0.020 0.000 2.546 28 R HA 0.198 4.538 4.340 -0.001 0.000 0.320 28 R C -0.552 175.743 176.300 -0.009 0.000 1.021 28 R CA 0.010 56.104 56.100 -0.011 0.000 1.088 28 R CB 0.095 30.394 30.300 -0.001 0.000 1.278 28 R HN 0.129 nan 8.270 nan 0.000 0.557 29 D N 1.139 121.526 120.400 -0.022 0.000 2.701 29 D HA -0.182 4.458 4.640 -0.001 0.000 0.235 29 D C -1.113 175.191 176.300 0.007 0.000 1.155 29 D CA 0.696 54.678 54.000 -0.030 0.000 0.649 29 D CB -0.694 40.081 40.800 -0.041 0.000 1.050 29 D HN 0.202 nan 8.370 nan 0.000 0.425 30 I N 0.709 121.314 120.570 0.059 0.000 2.312 30 I HA 0.229 4.399 4.170 -0.001 0.000 0.291 30 I C 1.554 177.786 176.117 0.191 0.000 1.031 30 I CA -0.170 61.181 61.300 0.086 0.000 1.293 30 I CB 0.897 38.934 38.000 0.062 0.000 1.403 30 I HN 0.268 nan 8.210 nan 0.000 0.484 31 L N 3.555 124.851 121.223 0.122 0.000 5.081 31 L HA -0.219 4.120 4.340 -0.001 0.000 0.423 31 L C 0.686 177.673 176.870 0.195 0.000 1.019 31 L CA 0.619 55.549 54.840 0.149 0.000 1.223 31 L CB -1.811 40.329 42.059 0.136 0.000 1.940 31 L HN 0.844 nan 8.230 nan 0.000 0.675 32 T N -1.977 112.565 114.554 -0.020 0.000 2.933 32 T HA 0.209 4.558 4.350 -0.001 0.000 0.306 32 T C 0.754 175.383 174.700 -0.119 0.000 1.045 32 T CA 0.395 62.289 62.100 -0.344 0.000 1.143 32 T CB 0.800 69.445 68.868 -0.373 0.000 1.003 32 T HN 0.389 nan 8.240 nan 0.000 0.540 33 D N 0.632 120.959 120.400 -0.122 0.000 2.527 33 D HA 0.286 4.926 4.640 -0.001 0.000 0.224 33 D C -0.057 176.183 176.300 -0.101 0.000 1.217 33 D CA -0.363 53.587 54.000 -0.084 0.000 0.819 33 D CB 0.108 40.867 40.800 -0.069 0.000 1.061 33 D HN 0.506 nan 8.370 nan 0.000 0.515 34 V N 0.639 120.488 119.914 -0.110 0.000 2.932 34 V HA 0.508 4.628 4.120 -0.001 0.000 0.307 34 V C -1.456 174.633 176.094 -0.007 0.000 1.147 34 V CA -0.913 61.353 62.300 -0.056 0.000 0.951 34 V CB 2.382 34.145 31.823 -0.101 0.000 1.031 34 V HN 0.073 nan 8.190 nan 0.000 0.426 35 V N 5.334 125.274 119.914 0.044 0.000 2.435 35 V HA 0.636 4.756 4.120 -0.001 0.000 0.290 35 V C -0.254 175.922 176.094 0.136 0.000 1.030 35 V CA -0.804 61.545 62.300 0.081 0.000 0.881 35 V CB 1.396 33.251 31.823 0.054 0.000 0.983 35 V HN 0.595 nan 8.190 nan 0.000 0.445 36 I N 5.058 125.744 120.570 0.193 0.000 2.312 36 I HA 0.337 4.506 4.170 -0.001 0.000 0.291 36 I C 0.066 176.288 176.117 0.175 0.000 1.031 36 I CA -0.523 60.883 61.300 0.177 0.000 1.293 36 I CB 1.128 39.200 38.000 0.120 0.000 1.403 36 I HN 0.406 nan 8.210 nan 0.000 0.484 37 V N 7.398 127.368 119.914 0.094 0.000 2.350 37 V HA 0.312 4.431 4.120 -0.001 0.000 0.276 37 V C 0.262 176.372 176.094 0.026 0.000 1.028 37 V CA -0.672 61.670 62.300 0.070 0.000 0.860 37 V CB 1.569 33.418 31.823 0.043 0.000 0.990 37 V HN 0.447 nan 8.190 nan 0.000 0.453 38 V N 3.800 123.752 119.914 0.064 0.000 2.275 38 V HA 0.426 4.546 4.120 -0.001 0.000 0.272 38 V C 0.833 176.956 176.094 0.047 0.000 1.028 38 V CA 0.077 62.392 62.300 0.026 0.000 0.810 38 V CB -0.260 31.588 31.823 0.042 0.000 1.043 38 V HN 1.052 nan 8.190 nan 0.000 0.453 39 S N 3.612 119.320 115.700 0.013 0.000 4.159 39 S HA -0.404 4.065 4.470 -0.001 0.000 0.538 39 S C 1.569 176.174 174.600 0.008 0.000 1.833 39 S CA 2.219 60.425 58.200 0.009 0.000 4.215 39 S CB -0.689 62.517 63.200 0.010 0.000 0.539 39 S HN 0.786 nan 8.310 nan 0.000 0.455 40 R N 1.294 121.798 120.500 0.007 0.000 2.316 40 R HA 0.313 4.653 4.340 -0.001 0.000 0.201 40 R C -0.156 176.123 176.300 -0.036 0.000 0.888 40 R CA -0.018 56.075 56.100 -0.011 0.000 1.041 40 R CB 0.326 30.620 30.300 -0.010 0.000 1.115 40 R HN 0.394 nan 8.270 nan 0.000 0.559 41 E N 1.613 121.796 120.200 -0.028 0.000 2.360 41 E HA 0.079 4.428 4.350 -0.001 0.000 0.269 41 E C -0.756 175.716 176.600 -0.214 0.000 1.022 41 E CA 0.523 56.843 56.400 -0.133 0.000 0.887 41 E CB 0.850 30.521 29.700 -0.048 0.000 0.990 41 E HN 0.016 nan 8.360 nan 0.000 0.426 42 Q N 2.097 121.624 119.800 -0.454 0.000 2.353 42 Q HA 0.533 4.873 4.340 -0.001 0.000 0.268 42 Q C -1.212 174.437 176.000 -0.586 0.000 1.045 42 Q CA -0.692 54.922 55.803 -0.315 0.000 0.811 42 Q CB 1.547 30.192 28.738 -0.154 0.000 1.305 42 Q HN 0.405 nan 8.270 nan 0.000 0.447 43 F N 0.893 120.874 119.950 0.053 0.000 2.562 43 F HA 0.467 4.994 4.527 -0.001 0.000 0.319 43 F C 0.004 175.839 175.800 0.058 0.000 1.154 43 F CA -0.854 57.207 58.000 0.102 0.000 0.931 43 F CB 1.430 40.599 39.000 0.283 0.000 1.198 43 F HN 0.179 nan 8.300 nan 0.000 0.444 44 R N 2.063 122.652 120.500 0.148 0.000 2.428 44 R HA 0.930 5.270 4.340 -0.001 0.000 0.294 44 R C -0.519 175.767 176.300 -0.023 0.000 1.000 44 R CA -0.777 55.337 56.100 0.024 0.000 0.960 44 R CB 1.859 32.131 30.300 -0.046 0.000 1.076 44 R HN 0.845 nan 8.270 nan 0.000 0.475 45 A N 1.397 124.156 122.820 -0.103 0.000 2.536 45 A HA 0.417 4.736 4.320 -0.001 0.000 0.293 45 A C -1.693 175.713 177.584 -0.298 0.000 1.119 45 A CA -0.882 51.067 52.037 -0.147 0.000 0.654 45 A CB 0.958 20.006 19.000 0.080 0.000 1.291 45 A HN 0.814 nan 8.150 nan 0.000 0.439 46 H N 1.089 120.224 119.070 0.109 0.000 2.604 46 H HA 0.368 4.924 4.556 -0.001 0.000 0.306 46 H C 0.876 176.122 175.328 -0.136 0.000 1.075 46 H CA -0.262 55.778 56.048 -0.013 0.000 1.357 46 H CB 1.302 31.088 29.762 0.040 0.000 1.426 46 H HN 0.668 nan 8.280 nan 0.000 0.470 47 K N 1.234 121.503 120.400 -0.219 0.000 2.089 47 K HA -0.213 4.107 4.320 -0.001 0.000 0.210 47 K C 1.845 178.348 176.600 -0.162 0.000 1.048 47 K CA 2.159 58.167 56.287 -0.466 0.000 0.926 47 K CB -0.109 31.878 32.500 -0.856 0.000 0.714 47 K HN 0.735 nan 8.250 nan 0.000 0.448 48 T N -1.126 113.389 114.554 -0.066 0.000 2.867 48 T HA -0.063 4.287 4.350 -0.001 0.000 0.268 48 T C 2.064 176.753 174.700 -0.018 0.000 1.057 48 T CA 0.993 63.085 62.100 -0.014 0.000 1.136 48 T CB -0.448 68.406 68.868 -0.023 0.000 0.874 48 T HN -0.062 nan 8.240 nan 0.000 0.466 49 V N 1.693 121.573 119.914 -0.057 0.000 2.358 49 V HA -0.031 4.088 4.120 -0.001 0.000 0.246 49 V C 2.745 178.769 176.094 -0.117 0.000 1.047 49 V CA 1.269 63.465 62.300 -0.174 0.000 1.035 49 V CB -0.766 30.804 31.823 -0.421 0.000 0.658 49 V HN 0.443 nan 8.190 nan 0.000 0.452 50 L N -0.953 120.236 121.223 -0.057 0.000 2.012 50 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 50 L C 2.572 179.586 176.870 0.241 0.000 1.073 50 L CA 1.891 56.743 54.840 0.020 0.000 0.748 50 L CB -0.544 41.377 42.059 -0.230 0.000 0.891 50 L HN 0.311 nan 8.230 nan 0.000 0.431 51 M N -0.591 119.172 119.600 0.271 0.000 2.213 51 M HA -0.158 4.322 4.480 -0.001 0.000 0.263 51 M C 2.272 178.710 176.300 0.230 0.000 1.062 51 M CA 1.689 57.196 55.300 0.345 0.000 1.105 51 M CB -0.467 32.338 32.600 0.341 0.000 1.385 51 M HN 0.295 nan 8.290 nan 0.000 0.417 52 A N -1.313 121.575 122.820 0.114 0.000 2.167 52 A HA -0.056 4.263 4.320 -0.001 0.000 0.214 52 A C 2.003 179.608 177.584 0.035 0.000 1.151 52 A CA 0.833 52.894 52.037 0.041 0.000 0.735 52 A CB -0.524 18.460 19.000 -0.028 0.000 0.802 52 A HN 0.598 nan 8.150 nan 0.000 0.467 53 C N -1.506 117.845 119.300 0.085 0.000 2.800 53 C HA 0.359 4.819 4.460 -0.001 0.000 0.379 53 C C 1.279 176.378 174.990 0.182 0.000 1.304 53 C CA 0.540 59.625 59.018 0.111 0.000 1.960 53 C CB -0.231 27.560 27.740 0.085 0.000 2.599 53 C HN 0.563 nan 8.230 nan 0.000 0.578 54 S N -0.051 115.788 115.700 0.230 0.000 2.557 54 S HA 0.542 5.012 4.470 -0.001 0.000 0.291 54 S C 0.801 175.497 174.600 0.160 0.000 1.116 54 S CA 0.411 58.731 58.200 0.200 0.000 0.992 54 S CB 1.499 64.842 63.200 0.238 0.000 1.028 54 S HN 0.418 nan 8.310 nan 0.000 0.484 55 G N 2.664 111.504 108.800 0.067 0.000 2.469 55 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.220 55 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.220 55 G C 1.170 176.094 174.900 0.041 0.000 1.136 55 G CA 1.157 46.283 45.100 0.045 0.000 0.759 55 G HN 0.790 nan 8.290 nan 0.000 0.562 56 L N -0.579 120.579 121.223 -0.108 0.000 2.046 56 L HA 0.160 4.499 4.340 -0.001 0.000 0.208 56 L C 2.540 179.243 176.870 -0.279 0.000 1.077 56 L CA 1.624 56.291 54.840 -0.289 0.000 0.747 56 L CB -0.508 41.202 42.059 -0.582 0.000 0.896 56 L HN 0.252 nan 8.230 nan 0.000 0.432 57 F N -2.197 117.738 119.950 -0.026 0.000 2.206 57 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 57 F C 2.346 178.145 175.800 -0.002 0.000 1.090 57 F CA 1.322 59.276 58.000 -0.077 0.000 1.323 57 F CB -0.575 38.540 39.000 0.192 0.000 1.028 57 F HN 0.138 nan 8.300 nan 0.000 0.492 58 Y N 0.973 121.391 120.300 0.196 0.000 2.069 58 Y HA -0.368 4.182 4.550 -0.001 0.000 0.278 58 Y C 2.597 178.523 175.900 0.044 0.000 1.175 58 Y CA 2.023 60.203 58.100 0.134 0.000 1.134 58 Y CB -0.788 37.723 38.460 0.086 0.000 0.965 58 Y HN -0.081 nan 8.280 nan 0.000 0.498 59 S N 0.470 116.202 115.700 0.054 0.000 2.359 59 S HA -0.225 4.245 4.470 -0.001 0.000 0.224 59 S C 2.010 176.499 174.600 -0.186 0.000 1.035 59 S CA 1.807 59.960 58.200 -0.079 0.000 1.018 59 S CB -0.588 62.582 63.200 -0.050 0.000 0.876 59 S HN 0.502 nan 8.310 nan 0.000 0.448 60 I N 0.273 120.684 120.570 -0.265 0.000 2.142 60 I HA -0.182 3.987 4.170 -0.001 0.000 0.240 60 I C 1.560 177.470 176.117 -0.345 0.000 1.078 60 I CA 1.504 62.572 61.300 -0.387 0.000 1.343 60 I CB -0.375 37.272 38.000 -0.589 0.000 1.046 60 I HN 0.237 nan 8.210 nan 0.000 0.405 61 F N -0.758 119.198 119.950 0.009 0.000 2.811 61 F HA -0.024 4.503 4.527 -0.001 0.000 0.301 61 F C 2.248 177.984 175.800 -0.107 0.000 1.151 61 F CA 0.300 58.288 58.000 -0.020 0.000 1.412 61 F CB -0.281 38.730 39.000 0.018 0.000 1.113 61 F HN -0.059 nan 8.300 nan 0.000 0.579 62 T N -1.569 112.918 114.554 -0.111 0.000 3.022 62 T HA -0.041 4.309 4.350 -0.001 0.000 0.250 62 T C 0.356 174.981 174.700 -0.124 0.000 1.060 62 T CA -0.010 61.961 62.100 -0.215 0.000 1.013 62 T CB -0.243 68.266 68.868 -0.598 0.000 0.982 62 T HN -0.039 nan 8.240 nan 0.000 0.508 63 D N 1.894 122.239 120.400 -0.091 0.000 2.358 63 D HA 0.039 4.679 4.640 -0.001 0.000 0.258 63 D C 0.930 177.221 176.300 -0.016 0.000 1.223 63 D CA -0.001 53.968 54.000 -0.051 0.000 0.886 63 D CB 1.411 42.177 40.800 -0.057 0.000 1.120 63 D HN 0.200 nan 8.370 nan 0.000 0.482 64 Q N 3.130 122.923 119.800 -0.011 0.000 2.437 64 Q HA -0.055 4.285 4.340 -0.001 0.000 0.210 64 Q C 1.297 177.304 176.000 0.011 0.000 0.972 64 Q CA 0.636 56.441 55.803 0.004 0.000 0.903 64 Q CB 0.064 28.803 28.738 0.002 0.000 0.967 64 Q HN 0.505 nan 8.270 nan 0.000 0.486 65 L N -0.137 121.090 121.223 0.007 0.000 2.509 65 L HA 0.099 4.439 4.340 -0.001 0.000 0.222 65 L C 1.116 178.000 176.870 0.023 0.000 1.123 65 L CA 1.265 56.112 54.840 0.011 0.000 0.856 65 L CB -0.318 41.744 42.059 0.004 0.000 0.985 65 L HN 0.275 nan 8.230 nan 0.000 0.456 66 K N -1.398 119.020 120.400 0.031 0.000 2.440 66 K HA 0.139 4.459 4.320 -0.001 0.000 0.207 66 K C 1.812 178.492 176.600 0.132 0.000 1.112 66 K CA -0.435 55.889 56.287 0.061 0.000 1.036 66 K CB 0.882 33.393 32.500 0.018 0.000 0.935 66 K HN -0.077 nan 8.250 nan 0.000 0.564 67 R N 1.855 122.420 120.500 0.108 0.000 2.103 67 R HA -0.081 4.258 4.340 -0.001 0.000 0.242 67 R C 0.799 177.167 176.300 0.113 0.000 1.142 67 R CA 1.541 57.719 56.100 0.130 0.000 0.960 67 R CB -0.062 30.278 30.300 0.065 0.000 0.858 67 R HN 0.173 nan 8.270 nan 0.000 0.439 68 N N 0.378 119.125 118.700 0.078 0.000 2.336 68 N HA 0.067 4.807 4.740 -0.001 0.000 0.189 68 N C 0.005 175.553 175.510 0.065 0.000 1.113 68 N CA 0.090 53.173 53.050 0.055 0.000 0.858 68 N CB 0.194 38.702 38.487 0.036 0.000 0.970 68 N HN 0.158 nan 8.380 nan 0.000 0.471 69 L N 0.952 122.237 121.223 0.103 0.000 2.416 69 L HA 0.066 4.406 4.340 -0.001 0.000 0.272 69 L C 1.392 178.327 176.870 0.108 0.000 1.161 69 L CA -0.095 54.808 54.840 0.104 0.000 0.845 69 L CB 0.759 42.894 42.059 0.127 0.000 1.119 69 L HN 0.106 nan 8.230 nan 0.000 0.464 70 S N 0.751 116.495 115.700 0.073 0.000 2.511 70 S HA 0.141 4.611 4.470 -0.001 0.000 0.214 70 S C 0.298 174.941 174.600 0.071 0.000 0.997 70 S CA -0.423 57.808 58.200 0.051 0.000 0.908 70 S CB 0.316 63.529 63.200 0.022 0.000 0.803 70 S HN 0.293 nan 8.310 nan 0.000 0.504 71 V N 3.477 123.443 119.914 0.086 0.000 2.370 71 V HA 0.493 4.612 4.120 -0.001 0.000 0.283 71 V C -0.803 175.368 176.094 0.128 0.000 1.023 71 V CA -0.739 61.616 62.300 0.092 0.000 0.857 71 V CB 1.273 33.133 31.823 0.061 0.000 0.985 71 V HN 0.350 nan 8.190 nan 0.000 0.443 72 I N 4.655 125.320 120.570 0.159 0.000 2.382 72 I HA 0.383 4.553 4.170 -0.001 0.000 0.285 72 I C -0.050 176.140 176.117 0.121 0.000 1.007 72 I CA -0.727 60.672 61.300 0.164 0.000 1.142 72 I CB 1.634 39.791 38.000 0.262 0.000 1.289 72 I HN 0.577 nan 8.210 nan 0.000 0.453 73 N N 7.544 126.292 118.700 0.080 0.000 2.406 73 N HA 0.343 5.083 4.740 -0.001 0.000 0.251 73 N C -0.061 175.481 175.510 0.053 0.000 1.069 73 N CA -0.334 52.748 53.050 0.053 0.000 0.947 73 N CB 1.817 40.326 38.487 0.036 0.000 1.111 73 N HN 0.449 nan 8.380 nan 0.000 0.497 74 L N 0.478 121.724 121.223 0.039 0.000 2.475 74 L HA 0.135 4.474 4.340 -0.001 0.000 0.253 74 L C 1.117 177.984 176.870 -0.004 0.000 1.198 74 L CA -0.620 54.250 54.840 0.051 0.000 0.814 74 L CB 0.389 42.456 42.059 0.013 0.000 1.134 74 L HN 0.395 nan 8.230 nan 0.000 0.478 75 D N 1.488 121.865 120.400 -0.038 0.000 2.531 75 D HA -0.033 4.607 4.640 -0.001 0.000 0.239 75 D C -1.739 174.491 176.300 -0.116 0.000 1.144 75 D CA -1.052 52.886 54.000 -0.103 0.000 0.869 75 D CB 1.406 42.073 40.800 -0.222 0.000 1.160 75 D HN 0.185 nan 8.370 nan 0.000 0.484 76 P HA -0.097 nan 4.420 nan 0.000 0.222 76 P C 0.875 178.140 177.300 -0.060 0.000 1.147 76 P CA 0.729 63.799 63.100 -0.050 0.000 0.790 76 P CB 0.183 31.865 31.700 -0.030 0.000 0.780 77 E N -0.501 119.648 120.200 -0.085 0.000 2.511 77 E HA -0.035 4.314 4.350 -0.001 0.000 0.196 77 E C 0.240 176.775 176.600 -0.108 0.000 1.066 77 E CA -0.076 56.273 56.400 -0.084 0.000 0.871 77 E CB -0.059 29.590 29.700 -0.085 0.000 0.863 77 E HN 0.095 nan 8.360 nan 0.000 0.520 78 I N 2.183 122.665 120.570 -0.148 0.000 2.618 78 I HA -0.065 4.104 4.170 -0.001 0.000 0.284 78 I C 0.639 176.732 176.117 -0.040 0.000 1.146 78 I CA 0.242 61.456 61.300 -0.144 0.000 1.425 78 I CB 0.190 38.069 38.000 -0.203 0.000 1.383 78 I HN 0.072 nan 8.210 nan 0.000 0.562 79 N N 8.431 127.128 118.700 -0.005 0.000 2.402 79 N HA 0.097 4.837 4.740 -0.001 0.000 0.252 79 N C -1.780 173.793 175.510 0.106 0.000 1.118 79 N CA -1.320 51.755 53.050 0.042 0.000 0.945 79 N CB 1.426 39.933 38.487 0.034 0.000 1.147 79 N HN 0.274 nan 8.380 nan 0.000 0.495 80 P HA -0.206 nan 4.420 nan 0.000 0.216 80 P C 0.976 178.449 177.300 0.288 0.000 1.157 80 P CA 1.154 64.422 63.100 0.281 0.000 0.880 80 P CB 0.227 32.098 31.700 0.284 0.000 0.791 81 E N -0.765 119.550 120.200 0.193 0.000 2.160 81 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 81 E C 2.085 178.751 176.600 0.109 0.000 0.991 81 E CA 1.439 57.929 56.400 0.151 0.000 0.810 81 E CB -0.738 29.023 29.700 0.101 0.000 0.742 81 E HN 0.213 nan 8.360 nan 0.000 0.466 82 G N 0.094 108.952 108.800 0.097 0.000 2.408 82 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.215 82 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.215 82 G C 1.283 176.216 174.900 0.056 0.000 1.156 82 G CA 0.226 45.361 45.100 0.060 0.000 0.793 82 G HN 0.275 nan 8.290 nan 0.000 0.535 83 F N 1.990 121.905 119.950 -0.059 0.000 2.046 83 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 83 F C 2.431 178.111 175.800 -0.200 0.000 1.123 83 F CA 1.919 59.827 58.000 -0.154 0.000 1.199 83 F CB -0.459 38.352 39.000 -0.314 0.000 0.972 83 F HN 0.166 nan 8.300 nan 0.000 0.474 84 N N 1.015 119.635 118.700 -0.132 0.000 2.091 84 N HA -0.260 4.479 4.740 -0.001 0.000 0.193 84 N C 2.038 177.518 175.510 -0.049 0.000 1.021 84 N CA 2.218 55.248 53.050 -0.033 0.000 0.862 84 N CB -0.373 38.291 38.487 0.295 0.000 1.018 84 N HN 0.423 nan 8.380 nan 0.000 0.429 85 I N 0.669 121.225 120.570 -0.023 0.000 2.454 85 I HA -0.235 3.934 4.170 -0.001 0.000 0.254 85 I C 2.056 178.159 176.117 -0.023 0.000 1.156 85 I CA 0.700 61.995 61.300 -0.008 0.000 1.433 85 I CB -0.081 37.914 38.000 -0.008 0.000 1.082 85 I HN 0.192 nan 8.210 nan 0.000 0.432 86 L N -0.653 120.499 121.223 -0.118 0.000 2.202 86 L HA -0.109 4.231 4.340 -0.001 0.000 0.205 86 L C 2.348 179.177 176.870 -0.068 0.000 1.083 86 L CA 0.302 55.097 54.840 -0.076 0.000 0.790 86 L CB -0.246 41.727 42.059 -0.142 0.000 0.942 86 L HN 0.153 nan 8.230 nan 0.000 0.452 87 L N 0.401 121.427 121.223 -0.328 0.000 1.978 87 L HA -0.316 4.024 4.340 -0.001 0.000 0.218 87 L C 2.029 178.940 176.870 0.067 0.000 1.075 87 L CA 2.080 56.806 54.840 -0.190 0.000 0.767 87 L CB -0.720 41.159 42.059 -0.300 0.000 0.890 87 L HN 0.282 nan 8.230 nan 0.000 0.434 88 D N -1.286 119.141 120.400 0.045 0.000 2.182 88 D HA -0.253 4.387 4.640 -0.001 0.000 0.201 88 D C 2.017 178.389 176.300 0.120 0.000 0.986 88 D CA 1.556 55.610 54.000 0.090 0.000 0.847 88 D CB -0.404 40.436 40.800 0.067 0.000 0.942 88 D HN 0.485 nan 8.370 nan 0.000 0.467 89 F N 0.854 120.800 119.950 -0.006 0.000 2.146 89 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 89 F C 2.252 178.058 175.800 0.009 0.000 1.096 89 F CA 0.995 58.989 58.000 -0.010 0.000 1.275 89 F CB -0.241 38.731 39.000 -0.047 0.000 1.008 89 F HN -0.196 nan 8.300 nan 0.000 0.480 90 M N -1.011 118.470 119.600 -0.198 0.000 2.108 90 M HA -0.257 4.223 4.480 -0.001 0.000 0.261 90 M C 1.558 177.650 176.300 -0.345 0.000 1.066 90 M CA 1.907 57.013 55.300 -0.323 0.000 1.107 90 M CB -0.609 31.919 32.600 -0.120 0.000 1.356 90 M HN 0.204 nan 8.290 nan 0.000 0.406 91 Y N -0.866 119.325 120.300 -0.182 0.000 2.466 91 Y HA -0.006 4.544 4.550 -0.001 0.000 0.272 91 Y C 2.087 177.908 175.900 -0.132 0.000 1.169 91 Y CA 1.020 59.046 58.100 -0.124 0.000 1.285 91 Y CB 0.151 38.578 38.460 -0.054 0.000 1.078 91 Y HN 0.358 nan 8.280 nan 0.000 0.523 92 T N -7.990 106.531 114.554 -0.056 0.000 3.092 92 T HA 0.179 4.529 4.350 -0.001 0.000 0.273 92 T C 0.938 175.570 174.700 -0.113 0.000 0.898 92 T CA 0.523 62.594 62.100 -0.049 0.000 0.868 92 T CB -0.055 68.821 68.868 0.012 0.000 1.228 92 T HN -0.087 nan 8.240 nan 0.000 0.555 93 S N 0.390 115.913 115.700 -0.296 0.000 2.857 93 S HA -0.141 4.329 4.470 -0.001 0.000 0.268 93 S C 0.157 174.808 174.600 0.084 0.000 1.297 93 S CA 0.719 58.776 58.200 -0.239 0.000 1.280 93 S CB -0.917 62.235 63.200 -0.082 0.000 1.562 93 S HN 0.767 nan 8.310 nan 0.000 0.661 94 R N 0.341 120.925 120.500 0.140 0.000 2.310 94 R HA 0.533 4.872 4.340 -0.001 0.000 0.324 94 R C -0.842 175.623 176.300 0.275 0.000 0.955 94 R CA -0.609 55.608 56.100 0.195 0.000 0.830 94 R CB 1.309 31.660 30.300 0.086 0.000 1.154 94 R HN 0.164 nan 8.270 nan 0.000 0.458 95 L N 3.784 125.119 121.223 0.186 0.000 2.255 95 L HA 0.283 4.623 4.340 -0.001 0.000 0.289 95 L C -0.781 176.055 176.870 -0.055 0.000 1.046 95 L CA -0.102 54.740 54.840 0.004 0.000 0.816 95 L CB 0.862 42.774 42.059 -0.245 0.000 1.197 95 L HN 0.512 nan 8.230 nan 0.000 0.427 96 N N 5.956 124.640 118.700 -0.026 0.000 2.589 96 N HA 0.412 5.152 4.740 -0.001 0.000 0.232 96 N C -1.267 174.221 175.510 -0.037 0.000 1.015 96 N CA -0.311 52.725 53.050 -0.023 0.000 0.931 96 N CB 0.617 39.112 38.487 0.013 0.000 1.150 96 N HN 0.466 nan 8.380 nan 0.000 0.512 97 L N 3.044 124.229 121.223 -0.064 0.000 2.272 97 L HA 0.546 4.886 4.340 -0.001 0.000 0.289 97 L C 0.440 177.326 176.870 0.027 0.000 1.032 97 L CA -0.778 54.037 54.840 -0.043 0.000 0.810 97 L CB 0.761 42.745 42.059 -0.124 0.000 1.205 97 L HN 0.479 nan 8.230 nan 0.000 0.422 98 R N 1.299 121.824 120.500 0.041 0.000 2.930 98 R HA 0.492 4.832 4.340 -0.001 0.000 0.257 98 R C 0.181 176.521 176.300 0.065 0.000 1.107 98 R CA -0.951 55.188 56.100 0.064 0.000 0.999 98 R CB 1.255 31.585 30.300 0.050 0.000 1.209 98 R HN 0.396 nan 8.270 nan 0.000 0.486 99 E N 0.625 120.863 120.200 0.063 0.000 2.033 99 E HA -0.184 4.166 4.350 -0.001 0.000 0.199 99 E C 1.421 178.046 176.600 0.041 0.000 1.011 99 E CA 2.026 58.458 56.400 0.054 0.000 0.815 99 E CB -0.286 29.437 29.700 0.038 0.000 0.755 99 E HN 0.854 nan 8.360 nan 0.000 0.451 100 G N 0.949 109.769 108.800 0.033 0.000 3.327 100 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.240 100 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.240 100 G C 0.704 175.620 174.900 0.028 0.000 1.222 100 G CA 0.340 45.456 45.100 0.027 0.000 0.871 100 G HN 0.288 nan 8.290 nan 0.000 0.525 101 N N -0.613 118.106 118.700 0.032 0.000 2.239 101 N HA 0.058 4.798 4.740 -0.001 0.000 0.208 101 N C 1.701 177.225 175.510 0.023 0.000 1.200 101 N CA -0.122 52.945 53.050 0.028 0.000 0.895 101 N CB -0.182 38.323 38.487 0.030 0.000 1.085 101 N HN 0.210 nan 8.380 nan 0.000 0.500 102 I N -0.062 120.528 120.570 0.033 0.000 2.264 102 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 102 I C 1.495 177.624 176.117 0.021 0.000 1.111 102 I CA 1.302 62.622 61.300 0.034 0.000 1.382 102 I CB -0.013 38.037 38.000 0.084 0.000 1.060 102 I HN 0.040 nan 8.210 nan 0.000 0.418 103 M N 1.156 120.769 119.600 0.022 0.000 2.108 103 M HA -0.153 4.327 4.480 -0.001 0.000 0.261 103 M C 2.530 178.833 176.300 0.006 0.000 1.066 103 M CA 2.011 57.318 55.300 0.012 0.000 1.107 103 M CB -1.816 30.791 32.600 0.011 0.000 1.356 103 M HN 0.500 nan 8.290 nan 0.000 0.406 104 A N -0.498 122.327 122.820 0.009 0.000 1.902 104 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 104 A C 2.445 180.034 177.584 0.007 0.000 1.181 104 A CA 1.706 53.748 52.037 0.009 0.000 0.623 104 A CB -0.960 18.051 19.000 0.018 0.000 0.818 104 A HN 0.281 nan 8.150 nan 0.000 0.443 105 V N -0.240 119.672 119.914 -0.003 0.000 2.214 105 V HA -0.372 3.747 4.120 -0.001 0.000 0.244 105 V C 2.535 178.605 176.094 -0.040 0.000 1.045 105 V CA 2.449 64.731 62.300 -0.029 0.000 0.993 105 V CB -0.776 31.014 31.823 -0.055 0.000 0.633 105 V HN 0.680 nan 8.190 nan 0.000 0.449 106 M N -0.422 119.152 119.600 -0.044 0.000 2.103 106 M HA -0.330 4.150 4.480 -0.001 0.000 0.255 106 M C 2.151 178.441 176.300 -0.016 0.000 1.074 106 M CA 2.675 57.950 55.300 -0.041 0.000 1.090 106 M CB -0.419 32.168 32.600 -0.022 0.000 1.325 106 M HN 0.454 nan 8.290 nan 0.000 0.403 107 A N -0.754 122.065 122.820 -0.002 0.000 1.883 107 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 107 A C 2.030 179.637 177.584 0.038 0.000 1.186 107 A CA 2.428 54.472 52.037 0.012 0.000 0.624 107 A CB -1.289 17.711 19.000 0.000 0.000 0.822 107 A HN 0.601 nan 8.150 nan 0.000 0.444 108 T N 0.334 114.911 114.554 0.039 0.000 2.746 108 T HA -0.001 4.349 4.350 -0.001 0.000 0.267 108 T C 2.238 177.001 174.700 0.105 0.000 1.039 108 T CA 1.573 63.731 62.100 0.096 0.000 1.142 108 T CB -0.543 68.386 68.868 0.101 0.000 0.866 108 T HN 0.623 nan 8.240 nan 0.000 0.444 109 A N 2.479 125.310 122.820 0.019 0.000 1.917 109 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 109 A C 2.365 179.952 177.584 0.006 0.000 1.182 109 A CA 2.194 54.216 52.037 -0.025 0.000 0.633 109 A CB -0.825 18.104 19.000 -0.118 0.000 0.819 109 A HN 0.655 nan 8.150 nan 0.000 0.448 110 M N -1.865 117.750 119.600 0.025 0.000 2.099 110 M HA -0.149 4.330 4.480 -0.001 0.000 0.262 110 M C 2.237 178.582 176.300 0.074 0.000 1.067 110 M CA 2.452 57.773 55.300 0.035 0.000 1.124 110 M CB -0.565 32.054 32.600 0.032 0.000 1.353 110 M HN 0.406 nan 8.290 nan 0.000 0.410 111 Y N 1.656 121.938 120.300 -0.031 0.000 2.256 111 Y HA -0.129 4.421 4.550 -0.001 0.000 0.288 111 Y C 1.713 177.569 175.900 -0.072 0.000 1.155 111 Y CA 1.847 59.920 58.100 -0.045 0.000 1.203 111 Y CB -0.312 38.127 38.460 -0.036 0.000 0.980 111 Y HN 0.303 nan 8.280 nan 0.000 0.530 112 L N 0.214 121.408 121.223 -0.049 0.000 2.492 112 L HA -0.036 4.304 4.340 -0.001 0.000 0.223 112 L C 0.409 177.212 176.870 -0.111 0.000 1.132 112 L CA 0.734 55.475 54.840 -0.165 0.000 0.850 112 L CB -0.365 41.701 42.059 0.012 0.000 0.966 112 L HN 0.249 nan 8.230 nan 0.000 0.454 113 Q N -0.306 119.458 119.800 -0.059 0.000 2.464 113 Q HA -0.168 4.171 4.340 -0.001 0.000 0.286 113 Q C -0.317 175.704 176.000 0.036 0.000 1.343 113 Q CA 0.502 56.291 55.803 -0.025 0.000 0.772 113 Q CB -1.767 26.941 28.738 -0.050 0.000 1.160 113 Q HN 0.473 nan 8.270 nan 0.000 0.422 114 M N -0.021 119.599 119.600 0.034 0.000 2.634 114 M HA 0.195 4.674 4.480 -0.001 0.000 0.211 114 M C 0.673 176.949 176.300 -0.040 0.000 1.019 114 M CA -0.335 55.004 55.300 0.065 0.000 0.834 114 M CB 0.916 33.525 32.600 0.015 0.000 1.376 114 M HN 0.010 nan 8.290 nan 0.000 0.465 115 E N 1.085 121.340 120.200 0.091 0.000 2.208 115 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 115 E C 2.085 178.700 176.600 0.024 0.000 0.988 115 E CA 1.491 57.914 56.400 0.039 0.000 0.828 115 E CB 0.044 29.777 29.700 0.055 0.000 0.763 115 E HN 0.633 nan 8.360 nan 0.000 0.478 116 H N -1.139 117.919 119.070 -0.020 0.000 2.457 116 H HA -0.010 4.546 4.556 -0.001 0.000 0.294 116 H C 1.870 177.159 175.328 -0.065 0.000 1.064 116 H CA 1.280 57.314 56.048 -0.024 0.000 1.330 116 H CB -0.708 29.054 29.762 0.000 0.000 1.395 116 H HN 0.055 nan 8.280 nan 0.000 0.541 117 V N 1.257 120.745 119.914 -0.710 0.000 2.379 117 V HA -0.182 3.938 4.120 -0.001 0.000 0.245 117 V C 3.025 178.940 176.094 -0.300 0.000 1.044 117 V CA 1.159 63.111 62.300 -0.579 0.000 1.036 117 V CB -0.477 30.922 31.823 -0.707 0.000 0.664 117 V HN 0.228 nan 8.190 nan 0.000 0.453 118 V N 0.648 120.437 119.914 -0.208 0.000 2.255 118 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 118 V C 2.276 178.331 176.094 -0.064 0.000 1.051 118 V CA 2.376 64.612 62.300 -0.106 0.000 1.018 118 V CB -0.761 31.024 31.823 -0.062 0.000 0.641 118 V HN 0.598 nan 8.190 nan 0.000 0.445 119 D N -0.456 119.918 120.400 -0.044 0.000 2.218 119 D HA -0.131 4.508 4.640 -0.001 0.000 0.204 119 D C 2.156 178.453 176.300 -0.005 0.000 0.976 119 D CA 1.661 55.656 54.000 -0.009 0.000 0.853 119 D CB -0.342 40.465 40.800 0.013 0.000 0.939 119 D HN 0.431 nan 8.370 nan 0.000 0.481 120 T N 0.192 114.719 114.554 -0.045 0.000 2.812 120 T HA -0.093 4.256 4.350 -0.001 0.000 0.264 120 T C 2.261 176.953 174.700 -0.014 0.000 1.042 120 T CA 0.731 62.803 62.100 -0.046 0.000 1.140 120 T CB -0.350 68.444 68.868 -0.123 0.000 0.870 120 T HN 0.251 nan 8.240 nan 0.000 0.445 121 C N 1.060 120.330 119.300 -0.049 0.000 2.429 121 C HA 0.041 4.501 4.460 -0.001 0.000 0.277 121 C C 2.824 177.886 174.990 0.120 0.000 1.262 121 C CA 0.348 59.385 59.018 0.031 0.000 1.733 121 C CB -0.912 26.812 27.740 -0.028 0.000 2.010 121 C HN 0.507 nan 8.230 nan 0.000 0.483 122 R N 1.600 122.135 120.500 0.059 0.000 2.070 122 R HA -0.143 4.196 4.340 -0.001 0.000 0.227 122 R C 2.116 178.460 176.300 0.073 0.000 1.147 122 R CA 1.704 57.836 56.100 0.054 0.000 0.924 122 R CB -0.427 29.888 30.300 0.025 0.000 0.827 122 R HN 0.525 nan 8.270 nan 0.000 0.431 123 K N 0.026 120.468 120.400 0.069 0.000 2.675 123 K HA -0.164 4.155 4.320 -0.001 0.000 0.194 123 K C 1.170 177.854 176.600 0.140 0.000 1.029 123 K CA 0.832 57.163 56.287 0.074 0.000 0.980 123 K CB -0.132 32.401 32.500 0.056 0.000 0.803 123 K HN 0.191 nan 8.250 nan 0.000 0.493 124 F N 0.988 120.925 119.950 -0.021 0.000 2.315 124 F HA 0.278 4.804 4.527 -0.001 0.000 0.284 124 F C 0.365 176.156 175.800 -0.015 0.000 1.049 124 F CA -0.578 57.410 58.000 -0.020 0.000 1.323 124 F CB 0.196 39.179 39.000 -0.029 0.000 1.113 124 F HN -0.153 nan 8.300 nan 0.000 0.544 125 I N 3.701 124.216 120.570 -0.093 0.000 2.872 125 I HA -0.080 4.090 4.170 -0.001 0.000 0.287 125 I C 0.254 176.263 176.117 -0.179 0.000 1.197 125 I CA 0.559 61.743 61.300 -0.194 0.000 1.390 125 I CB -0.276 37.687 38.000 -0.062 0.000 1.400 125 I HN 0.054 nan 8.210 nan 0.000 0.544 126 K N 0.000 120.253 120.400 -0.245 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 126 K CA 0.000 56.183 56.287 -0.173 0.000 0.838 126 K CB 0.000 32.376 32.500 -0.206 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543