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 2cye_1_A DATA FIRST_RESID 2 DATA SEQUENCE EGFPVRVRVD VRFRDLDPLG HVNNAVFLSY XELARIRYFQ RIXXDWLEEG DATA SEQUENCE HFVVARXEVD YLRPILLGDE VFVGVRTVGL GRSSLRXEHL VTANGESAAK DATA SEQUENCE GLGVLVWLEG GRPAPLPEAI RERIRALEGR P 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.718 176.600 0.196 0.000 1.382 2 E CA 0.000 56.463 56.400 0.105 0.000 0.976 2 E CB 0.000 29.733 29.700 0.055 0.000 0.812 3 G N 1.454 110.299 108.800 0.075 0.000 2.199 3 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.254 3 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.254 3 G C -0.433 174.275 174.900 -0.320 0.000 0.982 3 G CA 0.297 45.337 45.100 -0.099 0.000 0.632 3 G HN 0.385 nan 8.290 nan 0.000 0.529 4 F N 1.092 121.038 119.950 -0.007 0.000 2.477 4 F HA 0.523 5.050 4.527 -0.001 0.000 0.335 4 F C -0.619 175.191 175.800 0.017 0.000 1.130 4 F CA -1.821 56.183 58.000 0.006 0.000 0.948 4 F CB 2.025 41.025 39.000 -0.001 0.000 1.154 4 F HN -0.134 nan 8.300 nan 0.000 0.439 5 P HA -0.007 nan 4.420 nan 0.000 0.225 5 P C -0.085 177.277 177.300 0.105 0.000 1.156 5 P CA 0.930 64.091 63.100 0.102 0.000 0.787 5 P CB 0.870 32.612 31.700 0.070 0.000 0.802 6 V N 1.013 121.038 119.914 0.184 0.000 2.709 6 V HA 0.495 4.615 4.120 -0.001 0.000 0.308 6 V C -0.217 175.952 176.094 0.124 0.000 1.062 6 V CA -0.763 61.620 62.300 0.138 0.000 0.901 6 V CB 2.279 34.213 31.823 0.185 0.000 1.003 6 V HN 0.183 nan 8.190 nan 0.000 0.425 7 R N 3.317 123.857 120.500 0.066 0.000 2.626 7 R HA 0.885 5.225 4.340 -0.001 0.000 0.274 7 R C -1.507 174.829 176.300 0.059 0.000 1.031 7 R CA -0.641 55.485 56.100 0.043 0.000 0.898 7 R CB 2.001 32.302 30.300 0.002 0.000 1.222 7 R HN 0.725 nan 8.270 nan 0.000 0.455 8 V N -0.922 119.036 119.914 0.073 0.000 3.040 8 V HA 0.704 4.823 4.120 -0.001 0.000 0.312 8 V C -0.574 175.568 176.094 0.081 0.000 1.115 8 V CA -1.139 61.199 62.300 0.063 0.000 0.998 8 V CB 2.024 33.849 31.823 0.002 0.000 1.042 8 V HN 0.939 nan 8.190 nan 0.000 0.433 9 R N 1.155 121.659 120.500 0.008 0.000 2.486 9 R HA 0.826 5.166 4.340 -0.001 0.000 0.286 9 R C -1.416 174.732 176.300 -0.253 0.000 0.999 9 R CA -0.277 55.707 56.100 -0.193 0.000 0.993 9 R CB 1.852 32.026 30.300 -0.209 0.000 1.084 9 R HN 1.089 nan 8.270 nan 0.000 0.487 10 V N 3.139 122.817 119.914 -0.392 0.000 2.760 10 V HA 0.409 4.529 4.120 -0.001 0.000 0.309 10 V C -1.514 174.326 176.094 -0.424 0.000 1.077 10 V CA -0.808 61.237 62.300 -0.426 0.000 0.910 10 V CB 2.299 33.714 31.823 -0.680 0.000 1.008 10 V HN 0.808 nan 8.190 nan 0.000 0.424 11 D N 4.786 125.003 120.400 -0.306 0.000 2.233 11 D HA 0.369 5.009 4.640 -0.001 0.000 0.240 11 D C -0.161 176.025 176.300 -0.190 0.000 1.074 11 D CA -0.071 53.795 54.000 -0.224 0.000 0.838 11 D CB 2.168 42.885 40.800 -0.140 0.000 1.124 11 D HN 0.489 nan 8.370 nan 0.000 0.475 12 V N 3.656 123.477 119.914 -0.155 0.000 2.529 12 V HA 0.066 4.186 4.120 -0.001 0.000 0.292 12 V C 0.945 177.041 176.094 0.005 0.000 1.028 12 V CA 0.069 62.337 62.300 -0.053 0.000 1.074 12 V CB 0.193 31.999 31.823 -0.029 0.000 0.958 12 V HN 0.285 nan 8.190 nan 0.000 0.481 13 R N 2.830 123.357 120.500 0.047 0.000 2.598 13 R HA 0.345 4.684 4.340 -0.001 0.000 0.279 13 R C 0.742 177.101 176.300 0.098 0.000 0.984 13 R CA -0.714 55.430 56.100 0.073 0.000 0.999 13 R CB 0.955 31.298 30.300 0.072 0.000 1.114 13 R HN 0.659 nan 8.270 nan 0.000 0.493 14 F N 1.862 121.808 119.950 -0.008 0.000 2.161 14 F HA -0.169 4.358 4.527 -0.001 0.000 0.300 14 F C 2.243 178.036 175.800 -0.012 0.000 1.089 14 F CA 1.635 59.628 58.000 -0.012 0.000 1.282 14 F CB 0.061 39.053 39.000 -0.014 0.000 1.010 14 F HN 0.388 nan 8.300 nan 0.000 0.485 15 R N 0.869 121.419 120.500 0.083 0.000 2.193 15 R HA -0.131 4.208 4.340 -0.001 0.000 0.229 15 R C 1.444 177.692 176.300 -0.087 0.000 1.110 15 R CA 1.711 57.805 56.100 -0.009 0.000 0.988 15 R CB -0.861 29.477 30.300 0.063 0.000 0.871 15 R HN 0.247 nan 8.270 nan 0.000 0.458 16 D N -0.233 120.124 120.400 -0.071 0.000 2.317 16 D HA -0.010 4.630 4.640 -0.001 0.000 0.211 16 D C 0.143 176.362 176.300 -0.135 0.000 0.966 16 D CA 0.529 54.483 54.000 -0.077 0.000 0.876 16 D CB 0.065 40.858 40.800 -0.011 0.000 0.927 16 D HN 0.249 nan 8.370 nan 0.000 0.519 17 L N 1.190 122.277 121.223 -0.228 0.000 2.371 17 L HA 0.197 4.537 4.340 -0.001 0.000 0.272 17 L C 0.720 177.410 176.870 -0.299 0.000 1.124 17 L CA -0.614 54.061 54.840 -0.274 0.000 0.816 17 L CB 0.784 42.624 42.059 -0.366 0.000 1.129 17 L HN -0.263 nan 8.230 nan 0.000 0.448 18 D N 2.358 122.569 120.400 -0.316 0.000 2.354 18 D HA 0.151 4.791 4.640 -0.001 0.000 0.247 18 D C -1.430 174.665 176.300 -0.342 0.000 1.138 18 D CA -1.543 52.268 54.000 -0.316 0.000 0.958 18 D CB 1.084 41.649 40.800 -0.392 0.000 1.144 18 D HN 0.260 nan 8.370 nan 0.000 0.458 19 P HA -0.079 nan 4.420 nan 0.000 0.217 19 P C 1.296 178.489 177.300 -0.178 0.000 1.148 19 P CA 0.929 63.922 63.100 -0.178 0.000 0.828 19 P CB 0.234 31.869 31.700 -0.109 0.000 0.783 20 L N -2.636 118.444 121.223 -0.239 0.000 2.622 20 L HA 0.113 4.453 4.340 -0.001 0.000 0.233 20 L C 1.319 178.094 176.870 -0.159 0.000 1.156 20 L CA 0.781 55.526 54.840 -0.158 0.000 0.866 20 L CB -0.956 41.069 42.059 -0.056 0.000 0.980 20 L HN 0.162 nan 8.230 nan 0.000 0.448 21 G N 0.090 108.732 108.800 -0.264 0.000 2.130 21 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 21 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 21 G C 0.126 174.973 174.900 -0.088 0.000 0.999 21 G CA 0.102 45.110 45.100 -0.153 0.000 0.686 21 G HN 0.607 nan 8.290 nan 0.000 0.515 22 H N -1.932 117.121 119.070 -0.028 0.000 2.797 22 H HA 0.704 5.259 4.556 -0.001 0.000 0.372 22 H C -0.052 175.276 175.328 -0.001 0.000 1.168 22 H CA -0.898 55.154 56.048 0.006 0.000 1.163 22 H CB 1.803 31.587 29.762 0.037 0.000 1.778 22 H HN 0.122 nan 8.280 nan 0.000 0.551 23 V N 2.008 122.046 119.914 0.206 0.000 2.599 23 V HA -0.142 3.977 4.120 -0.001 0.000 0.300 23 V C 0.897 177.146 176.094 0.260 0.000 1.034 23 V CA 0.171 62.525 62.300 0.089 0.000 1.115 23 V CB -0.057 31.664 31.823 -0.171 0.000 0.934 23 V HN 0.794 nan 8.190 nan 0.000 0.485 24 N N 4.589 123.340 118.700 0.086 0.000 2.492 24 N HA -0.012 4.727 4.740 -0.001 0.000 0.260 24 N C 1.568 177.189 175.510 0.185 0.000 1.215 24 N CA 0.244 53.344 53.050 0.084 0.000 0.923 24 N CB 0.469 38.944 38.487 -0.019 0.000 1.092 24 N HN 0.760 nan 8.380 nan 0.000 0.448 25 N N 3.110 121.824 118.700 0.024 0.000 2.137 25 N HA -0.281 4.458 4.740 -0.001 0.000 0.190 25 N C 1.158 176.758 175.510 0.149 0.000 1.017 25 N CA 1.800 54.778 53.050 -0.120 0.000 0.859 25 N CB -0.540 37.663 38.487 -0.473 0.000 1.002 25 N HN 0.569 nan 8.380 nan 0.000 0.428 26 A N 1.001 123.863 122.820 0.070 0.000 1.968 26 A HA 0.107 4.426 4.320 -0.001 0.000 0.217 26 A C 2.559 180.164 177.584 0.036 0.000 1.169 26 A CA 0.907 52.981 52.037 0.061 0.000 0.638 26 A CB -0.539 18.470 19.000 0.014 0.000 0.812 26 A HN 0.179 nan 8.150 nan 0.000 0.446 27 V N -0.988 118.913 119.914 -0.021 0.000 2.594 27 V HA -0.236 3.884 4.120 -0.001 0.000 0.253 27 V C 2.193 178.016 176.094 -0.452 0.000 1.069 27 V CA 1.714 63.880 62.300 -0.223 0.000 1.082 27 V CB -1.095 30.542 31.823 -0.310 0.000 0.680 27 V HN 0.557 nan 8.190 nan 0.000 0.469 28 F N -0.400 119.320 119.950 -0.382 0.000 2.161 28 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 28 F C 1.990 177.672 175.800 -0.196 0.000 1.089 28 F CA 1.408 59.207 58.000 -0.336 0.000 1.282 28 F CB -0.573 38.416 39.000 -0.018 0.000 1.010 28 F HN 0.122 nan 8.300 nan 0.000 0.485 29 L N -1.007 120.252 121.223 0.061 0.000 2.201 29 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 29 L C 2.336 179.199 176.870 -0.012 0.000 1.105 29 L CA 1.383 56.217 54.840 -0.010 0.000 0.775 29 L CB -1.111 40.944 42.059 -0.007 0.000 0.913 29 L HN -0.042 nan 8.230 nan 0.000 0.440 30 S N -2.129 113.561 115.700 -0.016 0.000 2.406 30 S HA -0.024 4.446 4.470 -0.001 0.000 0.228 30 S C 0.675 175.367 174.600 0.153 0.000 1.020 30 S CA 0.204 58.430 58.200 0.044 0.000 0.965 30 S CB -0.175 63.044 63.200 0.031 0.000 0.798 30 S HN 0.148 nan 8.310 nan 0.000 0.488 34 L N 2.075 123.331 121.223 0.055 0.000 2.042 34 L HA 0.071 4.411 4.340 -0.001 0.000 0.210 34 L C 2.270 179.145 176.870 0.008 0.000 1.076 34 L CA 2.688 57.545 54.840 0.027 0.000 0.749 34 L CB -0.602 41.466 42.059 0.015 0.000 0.893 34 L HN 0.344 nan 8.230 nan 0.000 0.432 35 A N -0.565 122.271 122.820 0.026 0.000 1.873 35 A HA -0.229 4.091 4.320 -0.001 0.000 0.215 35 A C 2.541 180.118 177.584 -0.011 0.000 1.186 35 A CA 1.661 53.713 52.037 0.024 0.000 0.616 35 A CB -0.628 18.401 19.000 0.048 0.000 0.823 35 A HN 0.489 nan 8.150 nan 0.000 0.442 36 R N -0.687 119.778 120.500 -0.058 0.000 2.081 36 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 36 R C 1.711 177.798 176.300 -0.354 0.000 1.131 36 R CA 1.774 57.695 56.100 -0.299 0.000 0.960 36 R CB -0.384 29.744 30.300 -0.286 0.000 0.856 36 R HN 0.406 nan 8.270 nan 0.000 0.436 37 I N 0.983 121.489 120.570 -0.107 0.000 2.286 37 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 37 I C 2.537 178.694 176.117 0.066 0.000 1.115 37 I CA 1.203 62.543 61.300 0.068 0.000 1.392 37 I CB -0.642 37.431 38.000 0.122 0.000 1.065 37 I HN 0.132 nan 8.210 nan 0.000 0.418 38 R N -0.678 119.821 120.500 -0.002 0.000 2.115 38 R HA -0.203 4.136 4.340 -0.001 0.000 0.230 38 R C 2.332 178.675 176.300 0.071 0.000 1.111 38 R CA 1.299 57.392 56.100 -0.012 0.000 0.976 38 R CB -0.515 29.772 30.300 -0.023 0.000 0.870 38 R HN 0.379 nan 8.270 nan 0.000 0.445 39 Y N -0.048 120.218 120.300 -0.057 0.000 2.220 39 Y HA -0.167 4.382 4.550 -0.001 0.000 0.291 39 Y C 1.779 177.764 175.900 0.142 0.000 1.129 39 Y CA 1.290 59.376 58.100 -0.023 0.000 1.161 39 Y CB -0.319 38.057 38.460 -0.140 0.000 0.997 39 Y HN -0.100 nan 8.280 nan 0.000 0.522 40 F N 0.754 120.900 119.950 0.327 0.000 2.234 40 F HA -0.173 4.353 4.527 -0.000 0.000 0.299 40 F C 2.323 178.260 175.800 0.229 0.000 1.087 40 F CA 1.218 59.400 58.000 0.303 0.000 1.340 40 F CB -1.206 37.980 39.000 0.310 0.000 1.031 40 F HN 0.181 nan 8.300 nan 0.000 0.500 41 Q N -0.427 119.576 119.800 0.338 0.000 2.439 41 Q HA -0.142 4.198 4.340 -0.001 0.000 0.211 41 Q C 1.828 177.913 176.000 0.141 0.000 0.978 41 Q CA 0.843 56.768 55.803 0.204 0.000 0.897 41 Q CB -0.031 28.708 28.738 0.002 0.000 0.956 41 Q HN 0.420 nan 8.270 nan 0.000 0.483 42 R N -0.515 120.051 120.500 0.110 0.000 2.282 42 R HA 0.136 4.476 4.340 -0.001 0.000 0.195 42 R C 0.526 176.856 176.300 0.051 0.000 0.909 42 R CA 0.064 56.180 56.100 0.027 0.000 1.039 42 R CB 0.391 30.637 30.300 -0.091 0.000 1.015 42 R HN 0.145 nan 8.270 nan 0.000 0.513 47 W N -0.078 121.248 121.300 0.043 0.000 2.465 47 W HA 0.043 4.703 4.660 0.000 0.000 0.268 47 W C 0.613 177.170 176.519 0.063 0.000 1.242 47 W CA 0.095 57.498 57.345 0.096 0.000 1.248 47 W CB -0.666 28.877 29.460 0.139 0.000 1.118 47 W HN 0.082 nan 8.180 nan 0.000 0.587 48 L N 1.340 122.204 121.223 -0.598 0.000 2.201 48 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 48 L C 2.013 178.756 176.870 -0.211 0.000 1.105 48 L CA 1.310 55.829 54.840 -0.534 0.000 0.775 48 L CB -0.398 41.228 42.059 -0.722 0.000 0.913 48 L HN -0.140 nan 8.230 nan 0.000 0.440 49 E N 0.138 120.193 120.200 -0.242 0.000 2.403 49 E HA -0.019 4.331 4.350 -0.001 0.000 0.188 49 E C -0.129 176.370 176.600 -0.168 0.000 1.056 49 E CA -0.013 56.237 56.400 -0.250 0.000 0.892 49 E CB -0.086 29.330 29.700 -0.473 0.000 1.049 49 E HN 0.382 nan 8.360 nan 0.000 0.465 50 E N -0.236 119.981 120.200 0.028 0.000 2.476 50 E HA -0.245 4.105 4.350 -0.001 0.000 0.251 50 E C 0.693 177.350 176.600 0.096 0.000 1.130 50 E CA 0.189 56.725 56.400 0.227 0.000 0.736 50 E CB -1.913 27.936 29.700 0.249 0.000 1.298 50 E HN 0.504 nan 8.360 nan 0.000 0.400 51 G N -0.122 108.649 108.800 -0.048 0.000 2.187 51 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.261 51 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.261 51 G C 0.236 174.958 174.900 -0.297 0.000 1.000 51 G CA 1.285 46.329 45.100 -0.093 0.000 0.718 51 G HN 0.815 nan 8.290 nan 0.000 0.519 52 H N -3.711 115.168 119.070 -0.319 0.000 3.257 52 H HA -0.159 4.397 4.556 -0.001 0.000 0.222 52 H C 0.563 175.496 175.328 -0.659 0.000 1.143 52 H CA 1.197 56.855 56.048 -0.650 0.000 1.152 52 H CB -1.932 27.083 29.762 -1.246 0.000 1.188 52 H HN 0.587 nan 8.280 nan 0.000 0.315 53 F N 0.401 120.241 119.950 -0.184 0.000 2.397 53 F HA 0.520 5.047 4.527 -0.000 0.000 0.331 53 F C 0.781 176.597 175.800 0.026 0.000 1.090 53 F CA -0.564 57.416 58.000 -0.034 0.000 1.065 53 F CB 1.242 40.234 39.000 -0.013 0.000 1.184 53 F HN -0.011 nan 8.300 nan 0.000 0.499 54 V N 0.268 120.343 119.914 0.269 0.000 2.769 54 V HA 0.644 4.763 4.120 -0.001 0.000 0.312 54 V C -0.736 175.482 176.094 0.206 0.000 1.061 54 V CA -1.095 61.314 62.300 0.183 0.000 0.931 54 V CB 1.396 33.275 31.823 0.094 0.000 1.010 54 V HN 0.446 nan 8.190 nan 0.000 0.433 55 V N 3.612 123.624 119.914 0.163 0.000 2.427 55 V HA 0.483 4.603 4.120 -0.001 0.000 0.268 55 V C 1.294 177.450 176.094 0.103 0.000 1.046 55 V CA 0.824 63.206 62.300 0.136 0.000 0.970 55 V CB 0.359 32.244 31.823 0.103 0.000 1.001 55 V HN 1.250 nan 8.190 nan 0.000 0.476 56 A N 5.521 128.404 122.820 0.104 0.000 2.063 56 A HA 0.343 4.663 4.320 -0.001 0.000 0.211 56 A C 1.097 178.718 177.584 0.061 0.000 1.177 56 A CA 0.479 52.565 52.037 0.081 0.000 0.759 56 A CB 0.277 19.332 19.000 0.090 0.000 0.857 56 A HN 0.733 nan 8.150 nan 0.000 0.468 60 V N 2.672 122.497 119.914 -0.148 0.000 2.487 60 V HA 0.370 4.490 4.120 -0.001 0.000 0.298 60 V C -0.665 175.182 176.094 -0.411 0.000 1.028 60 V CA -0.831 61.268 62.300 -0.335 0.000 0.860 60 V CB 1.971 33.479 31.823 -0.524 0.000 0.991 60 V HN 0.577 nan 8.190 nan 0.000 0.427 61 D N 3.459 123.623 120.400 -0.393 0.000 2.303 61 D HA 0.354 4.993 4.640 -0.001 0.000 0.236 61 D C -1.010 175.031 176.300 -0.432 0.000 1.068 61 D CA -0.101 53.733 54.000 -0.277 0.000 0.830 61 D CB 1.671 42.392 40.800 -0.131 0.000 1.109 61 D HN 0.458 nan 8.370 nan 0.000 0.496 62 Y N 2.141 122.315 120.300 -0.209 0.000 2.477 62 Y HA 0.166 4.715 4.550 -0.001 0.000 0.349 62 Y C 1.481 177.283 175.900 -0.163 0.000 0.977 62 Y CA -0.457 57.463 58.100 -0.300 0.000 1.214 62 Y CB 0.821 39.024 38.460 -0.429 0.000 1.124 62 Y HN 0.267 nan 8.280 nan 0.000 0.521 63 L N 2.485 123.702 121.223 -0.009 0.000 2.168 63 L HA 0.242 4.582 4.340 -0.001 0.000 0.203 63 L C 0.474 177.363 176.870 0.031 0.000 1.078 63 L CA 0.743 55.590 54.840 0.012 0.000 0.780 63 L CB 0.032 42.098 42.059 0.011 0.000 0.939 63 L HN 0.400 nan 8.230 nan 0.000 0.451 64 R N -0.610 119.931 120.500 0.067 0.000 2.626 64 R HA 0.409 4.749 4.340 -0.001 0.000 0.274 64 R C -2.677 173.701 176.300 0.129 0.000 1.031 64 R CA -1.783 54.361 56.100 0.073 0.000 0.898 64 R CB 1.517 31.862 30.300 0.075 0.000 1.222 64 R HN -0.228 nan 8.270 nan 0.000 0.455 65 P HA 0.149 nan 4.420 nan 0.000 0.271 65 P C -0.602 176.809 177.300 0.185 0.000 1.218 65 P CA -0.283 62.889 63.100 0.120 0.000 0.780 65 P CB 0.574 32.269 31.700 -0.008 0.000 0.901 66 I N 3.145 123.863 120.570 0.248 0.000 2.354 66 I HA 0.321 4.491 4.170 -0.001 0.000 0.292 66 I C 0.333 176.520 176.117 0.117 0.000 0.989 66 I CA -0.493 60.891 61.300 0.141 0.000 1.188 66 I CB 0.474 38.502 38.000 0.047 0.000 1.342 66 I HN 0.215 nan 8.210 nan 0.000 0.457 67 L N 5.076 126.347 121.223 0.079 0.000 2.332 67 L HA 0.493 4.833 4.340 -0.001 0.000 0.269 67 L C -0.085 176.806 176.870 0.035 0.000 1.016 67 L CA -1.260 53.619 54.840 0.065 0.000 0.809 67 L CB 1.616 43.712 42.059 0.061 0.000 1.280 67 L HN 0.297 nan 8.230 nan 0.000 0.447 68 L N 1.512 122.756 121.223 0.035 0.000 2.490 68 L HA 0.316 4.656 4.340 -0.001 0.000 0.274 68 L C 0.985 177.866 176.870 0.018 0.000 1.201 68 L CA 1.662 56.522 54.840 0.032 0.000 0.869 68 L CB 0.552 42.649 42.059 0.064 0.000 1.123 68 L HN 0.847 nan 8.230 nan 0.000 0.484 69 G N 2.171 110.969 108.800 -0.003 0.000 2.217 69 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.246 69 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.246 69 G C 0.188 175.068 174.900 -0.033 0.000 0.990 69 G CA 0.141 45.231 45.100 -0.016 0.000 0.627 69 G HN 0.669 nan 8.290 nan 0.000 0.522 70 D N 0.894 121.273 120.400 -0.035 0.000 2.399 70 D HA 0.395 5.035 4.640 -0.001 0.000 0.241 70 D C 0.570 176.808 176.300 -0.104 0.000 1.133 70 D CA 0.124 54.097 54.000 -0.045 0.000 0.890 70 D CB 0.876 41.660 40.800 -0.026 0.000 1.201 70 D HN 0.494 nan 8.370 nan 0.000 0.432 71 E N 1.179 121.316 120.200 -0.105 0.000 2.105 71 E HA 0.311 4.660 4.350 -0.001 0.000 0.285 71 E C -1.233 175.209 176.600 -0.264 0.000 1.055 71 E CA -0.562 55.715 56.400 -0.203 0.000 0.843 71 E CB 0.586 30.218 29.700 -0.114 0.000 1.067 71 E HN 0.054 nan 8.360 nan 0.000 0.398 72 V N 6.013 125.667 119.914 -0.433 0.000 2.459 72 V HA 0.465 4.585 4.120 -0.001 0.000 0.295 72 V C -0.593 175.136 176.094 -0.610 0.000 1.029 72 V CA -0.564 61.499 62.300 -0.395 0.000 0.874 72 V CB 0.882 32.476 31.823 -0.382 0.000 0.985 72 V HN 0.569 nan 8.190 nan 0.000 0.438 73 F N 2.652 122.528 119.950 -0.123 0.000 2.563 73 F HA 0.773 5.300 4.527 -0.001 0.000 0.316 73 F C -0.275 175.449 175.800 -0.127 0.000 1.076 73 F CA -0.970 56.957 58.000 -0.122 0.000 0.921 73 F CB 2.442 41.382 39.000 -0.101 0.000 1.209 73 F HN 0.172 nan 8.300 nan 0.000 0.462 74 V N 1.700 121.660 119.914 0.076 0.000 2.525 74 V HA 0.751 4.871 4.120 -0.001 0.000 0.299 74 V C -0.079 175.978 176.094 -0.063 0.000 1.034 74 V CA -0.749 61.544 62.300 -0.012 0.000 0.863 74 V CB 1.522 33.352 31.823 0.012 0.000 0.999 74 V HN 0.916 nan 8.190 nan 0.000 0.423 75 G N 2.018 110.671 108.800 -0.244 0.000 2.441 75 G HA2 0.724 4.684 3.960 -0.001 0.000 0.334 75 G HA3 0.724 4.684 3.960 -0.001 0.000 0.334 75 G C -1.474 173.357 174.900 -0.115 0.000 1.161 75 G CA -0.802 44.115 45.100 -0.304 0.000 0.935 75 G HN 0.757 nan 8.290 nan 0.000 0.488 76 V N 1.217 121.258 119.914 0.211 0.000 2.932 76 V HA 0.909 5.029 4.120 -0.001 0.000 0.307 76 V C -0.963 175.219 176.094 0.146 0.000 1.147 76 V CA -0.923 61.446 62.300 0.114 0.000 0.951 76 V CB 2.107 33.821 31.823 -0.181 0.000 1.031 76 V HN 1.197 nan 8.190 nan 0.000 0.426 77 R N 2.337 122.774 120.500 -0.105 0.000 2.710 77 R HA 0.639 4.979 4.340 -0.001 0.000 0.270 77 R C -1.423 174.688 176.300 -0.315 0.000 1.021 77 R CA -0.754 55.239 56.100 -0.178 0.000 0.889 77 R CB 1.856 32.001 30.300 -0.258 0.000 1.243 77 R HN 0.474 nan 8.270 nan 0.000 0.464 78 T N 1.694 116.124 114.554 -0.207 0.000 2.771 78 T HA 0.236 4.586 4.350 -0.001 0.000 0.291 78 T C 0.915 175.553 174.700 -0.103 0.000 0.954 78 T CA -0.464 61.539 62.100 -0.162 0.000 1.045 78 T CB 1.319 70.171 68.868 -0.027 0.000 0.917 78 T HN 0.535 nan 8.240 nan 0.000 0.484 79 V N 0.692 120.547 119.914 -0.098 0.000 3.528 79 V HA 0.663 4.782 4.120 -0.001 0.000 0.294 79 V C 0.645 176.716 176.094 -0.040 0.000 1.404 79 V CA 0.115 62.371 62.300 -0.073 0.000 1.065 79 V CB 0.002 31.779 31.823 -0.076 0.000 0.904 79 V HN 0.863 nan 8.190 nan 0.000 0.435 80 G N 0.087 108.871 108.800 -0.027 0.000 2.759 80 G HA2 0.616 4.576 3.960 -0.001 0.000 0.297 80 G HA3 0.616 4.576 3.960 -0.001 0.000 0.297 80 G C -2.030 172.877 174.900 0.012 0.000 1.434 80 G CA -0.567 44.530 45.100 -0.005 0.000 0.980 80 G HN 0.195 nan 8.290 nan 0.000 0.531 81 L N 2.421 123.656 121.223 0.021 0.000 2.372 81 L HA 0.669 5.009 4.340 -0.001 0.000 0.273 81 L C 0.854 177.746 176.870 0.036 0.000 0.989 81 L CA -0.532 54.330 54.840 0.037 0.000 0.841 81 L CB 1.474 43.552 42.059 0.032 0.000 1.225 81 L HN 0.776 nan 8.230 nan 0.000 0.414 82 G N 2.707 111.538 108.800 0.052 0.000 2.882 82 G HA2 0.232 4.192 3.960 -0.001 0.000 0.164 82 G HA3 0.232 4.192 3.960 -0.001 0.000 0.164 82 G C 0.476 175.403 174.900 0.044 0.000 1.429 82 G CA -0.199 44.929 45.100 0.048 0.000 1.059 82 G HN 0.648 nan 8.290 nan 0.000 0.581 83 R N -1.121 119.409 120.500 0.050 0.000 2.039 83 R HA 0.057 4.396 4.340 -0.001 0.000 0.218 83 R C 2.565 178.898 176.300 0.056 0.000 1.220 83 R CA 1.613 57.737 56.100 0.040 0.000 0.993 83 R CB -0.290 30.033 30.300 0.038 0.000 0.881 83 R HN 0.488 nan 8.270 nan 0.000 0.450 84 S N -0.390 115.367 115.700 0.095 0.000 2.523 84 S HA 0.107 4.576 4.470 -0.001 0.000 0.217 84 S C 0.411 175.144 174.600 0.223 0.000 0.996 84 S CA -0.183 58.110 58.200 0.155 0.000 0.921 84 S CB 0.337 63.632 63.200 0.160 0.000 0.829 84 S HN 0.353 nan 8.310 nan 0.000 0.495 85 S N 1.064 116.871 115.700 0.177 0.000 2.681 85 S HA 0.816 5.286 4.470 -0.001 0.000 0.299 85 S C -1.001 173.708 174.600 0.182 0.000 1.113 85 S CA -0.769 57.550 58.200 0.199 0.000 1.013 85 S CB 1.579 64.861 63.200 0.137 0.000 1.076 85 S HN 0.377 nan 8.310 nan 0.000 0.534 86 L N 1.026 122.350 121.223 0.168 0.000 2.436 86 L HA 0.648 4.988 4.340 -0.001 0.000 0.268 86 L C -0.374 176.521 176.870 0.042 0.000 0.974 86 L CA -0.438 54.459 54.840 0.094 0.000 0.826 86 L CB 2.065 44.163 42.059 0.064 0.000 1.291 86 L HN 0.996 nan 8.230 nan 0.000 0.406 90 H N 3.444 122.562 119.070 0.079 0.000 2.529 90 H HA 0.481 5.036 4.556 -0.001 0.000 0.348 90 H C -0.923 174.405 175.328 -0.001 0.000 1.079 90 H CA -1.020 55.054 56.048 0.042 0.000 1.198 90 H CB 2.074 31.824 29.762 -0.019 0.000 1.521 90 H HN 0.260 nan 8.280 nan 0.000 0.514 91 L N 3.659 124.850 121.223 -0.054 0.000 2.349 91 L HA 0.317 4.657 4.340 -0.001 0.000 0.278 91 L C -1.173 175.623 176.870 -0.123 0.000 0.996 91 L CA -0.675 54.077 54.840 -0.147 0.000 0.825 91 L CB 1.502 43.326 42.059 -0.391 0.000 1.243 91 L HN 0.372 nan 8.230 nan 0.000 0.412 92 V N 3.735 123.652 119.914 0.005 0.000 2.394 92 V HA 0.651 4.770 4.120 -0.001 0.000 0.282 92 V C 0.303 176.434 176.094 0.062 0.000 1.031 92 V CA -0.263 62.074 62.300 0.061 0.000 0.881 92 V CB 1.534 33.469 31.823 0.188 0.000 0.982 92 V HN 0.885 nan 8.190 nan 0.000 0.451 93 T N 1.782 116.367 114.554 0.051 0.000 2.885 93 T HA 0.866 5.216 4.350 -0.001 0.000 0.285 93 T C -0.440 174.302 174.700 0.070 0.000 1.019 93 T CA -0.684 61.457 62.100 0.068 0.000 1.010 93 T CB 2.063 70.972 68.868 0.069 0.000 1.022 93 T HN 1.007 nan 8.240 nan 0.000 0.466 94 A N 2.767 125.628 122.820 0.069 0.000 2.332 94 A HA 0.678 4.997 4.320 -0.001 0.000 0.300 94 A C 0.315 177.930 177.584 0.051 0.000 1.153 94 A CA -0.948 51.115 52.037 0.043 0.000 0.764 94 A CB 0.100 19.134 19.000 0.057 0.000 1.174 94 A HN 0.907 nan 8.150 nan 0.000 0.467 95 N N 1.499 120.226 118.700 0.045 0.000 2.727 95 N HA -0.230 4.510 4.740 -0.001 0.000 0.249 95 N C 1.061 176.613 175.510 0.070 0.000 1.048 95 N CA 2.409 55.492 53.050 0.055 0.000 0.714 95 N CB -1.260 37.249 38.487 0.036 0.000 0.959 95 N HN 2.162 nan 8.380 nan 0.000 0.544 96 G N -1.591 107.267 108.800 0.098 0.000 2.234 96 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.260 96 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.260 96 G C -0.004 174.927 174.900 0.052 0.000 0.987 96 G CA 0.855 45.998 45.100 0.072 0.000 0.625 96 G HN 0.544 nan 8.290 nan 0.000 0.532 97 E N 0.906 121.139 120.200 0.054 0.000 2.242 97 E HA 0.659 5.008 4.350 -0.001 0.000 0.275 97 E C 0.225 176.856 176.600 0.052 0.000 1.002 97 E CA -0.146 56.282 56.400 0.047 0.000 0.841 97 E CB 1.022 30.750 29.700 0.046 0.000 1.109 97 E HN 0.163 nan 8.360 nan 0.000 0.394 98 S N 1.727 117.453 115.700 0.044 0.000 2.533 98 S HA 0.294 4.764 4.470 -0.001 0.000 0.282 98 S C 0.390 175.029 174.600 0.066 0.000 1.304 98 S CA 0.186 58.413 58.200 0.045 0.000 1.063 98 S CB 1.156 64.377 63.200 0.035 0.000 0.881 98 S HN 0.620 nan 8.310 nan 0.000 0.493 99 A N 2.384 125.262 122.820 0.098 0.000 2.070 99 A HA 0.740 5.060 4.320 -0.001 0.000 0.202 99 A C 0.643 178.320 177.584 0.156 0.000 1.277 99 A CA 0.509 52.642 52.037 0.161 0.000 0.872 99 A CB 0.277 19.423 19.000 0.244 0.000 0.933 99 A HN 1.038 nan 8.150 nan 0.000 0.475 100 A N -0.466 122.419 122.820 0.107 0.000 2.594 100 A HA 0.614 4.934 4.320 -0.001 0.000 0.296 100 A C -1.155 176.406 177.584 -0.038 0.000 1.061 100 A CA -0.509 51.508 52.037 -0.034 0.000 0.689 100 A CB 1.028 19.990 19.000 -0.062 0.000 1.280 100 A HN 0.050 nan 8.150 nan 0.000 0.406 101 K N 1.204 121.539 120.400 -0.109 0.000 2.376 101 K HA 0.639 4.958 4.320 -0.001 0.000 0.257 101 K C -0.503 176.044 176.600 -0.088 0.000 0.939 101 K CA -0.248 56.013 56.287 -0.043 0.000 0.809 101 K CB 1.953 34.445 32.500 -0.013 0.000 1.121 101 K HN 1.151 nan 8.250 nan 0.000 0.425 102 G N 4.118 112.911 108.800 -0.011 0.000 2.590 102 G HA2 0.527 4.487 3.960 -0.001 0.000 0.310 102 G HA3 0.527 4.487 3.960 -0.001 0.000 0.310 102 G C -1.226 173.749 174.900 0.125 0.000 1.347 102 G CA -0.620 44.455 45.100 -0.041 0.000 0.963 102 G HN 0.473 nan 8.290 nan 0.000 0.494 103 L N 2.282 123.542 121.223 0.062 0.000 2.305 103 L HA 0.665 5.005 4.340 -0.001 0.000 0.284 103 L C 0.691 177.614 176.870 0.089 0.000 1.013 103 L CA -0.634 54.264 54.840 0.098 0.000 0.819 103 L CB 1.997 44.080 42.059 0.040 0.000 1.227 103 L HN 0.618 nan 8.230 nan 0.000 0.417 104 G N 2.641 111.536 108.800 0.160 0.000 2.452 104 G HA2 0.605 4.564 3.960 -0.001 0.000 0.324 104 G HA3 0.605 4.564 3.960 -0.001 0.000 0.324 104 G C -1.166 173.790 174.900 0.093 0.000 1.214 104 G CA -0.406 44.771 45.100 0.129 0.000 0.947 104 G HN 0.250 nan 8.290 nan 0.000 0.478 105 V N 3.469 123.431 119.914 0.081 0.000 2.347 105 V HA 0.363 4.483 4.120 -0.001 0.000 0.280 105 V C -0.280 175.886 176.094 0.119 0.000 1.021 105 V CA -0.811 61.540 62.300 0.085 0.000 0.847 105 V CB 1.143 33.011 31.823 0.075 0.000 0.990 105 V HN 0.478 nan 8.190 nan 0.000 0.444 106 L N 5.640 126.948 121.223 0.140 0.000 2.322 106 L HA 0.653 4.993 4.340 -0.001 0.000 0.279 106 L C -0.249 176.824 176.870 0.338 0.000 1.036 106 L CA -0.415 54.559 54.840 0.224 0.000 0.807 106 L CB 1.966 44.111 42.059 0.144 0.000 1.226 106 L HN 0.343 nan 8.230 nan 0.000 0.433 107 V N 2.180 122.336 119.914 0.404 0.000 2.487 107 V HA 0.318 4.437 4.120 -0.001 0.000 0.298 107 V C -0.357 175.972 176.094 0.392 0.000 1.028 107 V CA -0.891 61.632 62.300 0.371 0.000 0.860 107 V CB 2.385 34.333 31.823 0.207 0.000 0.991 107 V HN 0.724 nan 8.190 nan 0.000 0.427 108 W N 6.800 128.169 121.300 0.115 0.000 2.304 108 W HA 0.547 5.207 4.660 -0.001 0.000 0.313 108 W C -1.629 174.822 176.519 -0.113 0.000 1.323 108 W CA -0.367 56.842 57.345 -0.225 0.000 1.223 108 W CB 0.852 30.131 29.460 -0.301 0.000 1.237 108 W HN 0.441 nan 8.180 nan 0.000 0.535 109 L N 5.718 126.559 121.223 -0.636 0.000 2.346 109 L HA 0.452 4.791 4.340 -0.001 0.000 0.274 109 L C -0.357 176.150 176.870 -0.605 0.000 1.007 109 L CA -0.800 53.782 54.840 -0.429 0.000 0.818 109 L CB 2.170 44.076 42.059 -0.254 0.000 1.284 109 L HN 0.360 nan 8.230 nan 0.000 0.424 110 E N 1.023 121.050 120.200 -0.288 0.000 2.265 110 E HA 0.374 4.724 4.350 -0.001 0.000 0.262 110 E C 0.165 176.694 176.600 -0.118 0.000 0.889 110 E CA -0.219 56.054 56.400 -0.211 0.000 0.789 110 E CB 1.954 31.620 29.700 -0.057 0.000 1.221 110 E HN 0.872 nan 8.360 nan 0.000 0.414 111 G N 2.283 111.013 108.800 -0.116 0.000 2.179 111 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.257 111 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.257 111 G C 0.873 175.734 174.900 -0.065 0.000 1.010 111 G CA 0.496 45.552 45.100 -0.073 0.000 0.736 111 G HN 1.236 nan 8.290 nan 0.000 0.513 112 G N -1.963 106.784 108.800 -0.088 0.000 2.148 112 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.254 112 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.254 112 G C 0.347 175.217 174.900 -0.050 0.000 0.981 112 G CA 1.081 46.139 45.100 -0.069 0.000 0.670 112 G HN 1.074 nan 8.290 nan 0.000 0.528 113 R N -0.373 120.097 120.500 -0.051 0.000 2.807 113 R HA 0.553 4.893 4.340 -0.001 0.000 0.276 113 R C -2.849 173.446 176.300 -0.008 0.000 0.979 113 R CA -2.488 53.601 56.100 -0.019 0.000 0.928 113 R CB 0.839 31.135 30.300 -0.006 0.000 1.191 113 R HN -0.004 nan 8.270 nan 0.000 0.471 114 P HA 0.157 nan 4.420 nan 0.000 0.266 114 P C -1.085 176.273 177.300 0.097 0.000 1.195 114 P CA 0.310 63.452 63.100 0.070 0.000 0.768 114 P CB 0.723 32.468 31.700 0.075 0.000 0.838 115 A N 4.354 127.287 122.820 0.187 0.000 2.572 115 A HA 0.673 4.992 4.320 -0.001 0.000 0.295 115 A C -2.905 174.814 177.584 0.225 0.000 1.072 115 A CA -1.927 50.234 52.037 0.207 0.000 0.691 115 A CB 0.793 19.941 19.000 0.247 0.000 1.291 115 A HN 0.258 nan 8.150 nan 0.000 0.404 116 P HA 0.231 nan 4.420 nan 0.000 0.264 116 P C -0.492 176.690 177.300 -0.197 0.000 1.193 116 P CA 0.040 63.133 63.100 -0.011 0.000 0.763 116 P CB 0.168 31.854 31.700 -0.023 0.000 0.810 117 L N 7.391 128.454 121.223 -0.267 0.000 2.578 117 L HA 0.064 4.404 4.340 -0.001 0.000 0.279 117 L C -1.800 174.735 176.870 -0.557 0.000 1.227 117 L CA -0.401 54.066 54.840 -0.621 0.000 0.900 117 L CB -0.895 41.002 42.059 -0.269 0.000 1.144 117 L HN 0.343 nan 8.230 nan 0.000 0.496 118 P HA 0.013 nan 4.420 nan 0.000 0.269 118 P C 0.326 177.461 177.300 -0.275 0.000 1.209 118 P CA -0.252 62.586 63.100 -0.437 0.000 0.776 118 P CB 0.645 32.068 31.700 -0.461 0.000 0.876 119 E N 3.224 123.326 120.200 -0.164 0.000 2.160 119 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 119 E C 1.771 178.319 176.600 -0.086 0.000 0.991 119 E CA 1.954 58.292 56.400 -0.103 0.000 0.810 119 E CB -0.897 28.762 29.700 -0.068 0.000 0.742 119 E HN 0.420 nan 8.360 nan 0.000 0.466 120 A N 0.741 123.505 122.820 -0.093 0.000 1.908 120 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 120 A C 2.179 179.734 177.584 -0.047 0.000 1.181 120 A CA 1.581 53.584 52.037 -0.058 0.000 0.627 120 A CB -0.542 18.430 19.000 -0.047 0.000 0.818 120 A HN 0.354 nan 8.150 nan 0.000 0.445 121 I N -0.420 120.093 120.570 -0.095 0.000 2.286 121 I HA -0.145 4.025 4.170 -0.001 0.000 0.245 121 I C 2.544 178.665 176.117 0.007 0.000 1.104 121 I CA 1.205 62.484 61.300 -0.035 0.000 1.397 121 I CB -1.236 36.695 38.000 -0.114 0.000 1.072 121 I HN 0.366 nan 8.210 nan 0.000 0.417 122 R N 0.942 121.421 120.500 -0.036 0.000 2.091 122 R HA -0.213 4.126 4.340 -0.001 0.000 0.238 122 R C 2.139 178.445 176.300 0.009 0.000 1.136 122 R CA 1.790 57.888 56.100 -0.003 0.000 0.959 122 R CB -0.398 29.884 30.300 -0.030 0.000 0.856 122 R HN 0.583 nan 8.270 nan 0.000 0.437 123 E N 1.124 121.320 120.200 -0.006 0.000 2.106 123 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 123 E C 1.898 178.501 176.600 0.006 0.000 0.984 123 E CA 0.869 57.268 56.400 -0.002 0.000 0.806 123 E CB -0.157 29.538 29.700 -0.009 0.000 0.750 123 E HN 0.281 nan 8.360 nan 0.000 0.458 124 R N 0.326 120.833 120.500 0.012 0.000 2.115 124 R HA 0.001 4.341 4.340 -0.001 0.000 0.230 124 R C 2.449 178.754 176.300 0.008 0.000 1.111 124 R CA 1.377 57.483 56.100 0.010 0.000 0.976 124 R CB -0.257 30.059 30.300 0.026 0.000 0.870 124 R HN 0.302 nan 8.270 nan 0.000 0.445 125 I N 0.339 120.939 120.570 0.049 0.000 2.286 125 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 125 I C 2.371 178.520 176.117 0.053 0.000 1.104 125 I CA 1.211 62.562 61.300 0.086 0.000 1.397 125 I CB -0.152 37.943 38.000 0.158 0.000 1.072 125 I HN 0.099 nan 8.210 nan 0.000 0.417 126 R N 0.715 121.236 120.500 0.034 0.000 2.096 126 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 126 R C 2.405 178.707 176.300 0.004 0.000 1.127 126 R CA 1.488 57.599 56.100 0.018 0.000 0.968 126 R CB -0.464 29.842 30.300 0.009 0.000 0.861 126 R HN 0.362 nan 8.270 nan 0.000 0.440 127 A N 1.224 124.041 122.820 -0.004 0.000 1.898 127 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 127 A C 2.153 179.721 177.584 -0.027 0.000 1.181 127 A CA 0.856 52.884 52.037 -0.015 0.000 0.620 127 A CB -0.484 18.506 19.000 -0.017 0.000 0.819 127 A HN 0.224 nan 8.150 nan 0.000 0.442 128 L N -0.586 120.610 121.223 -0.045 0.000 2.017 128 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 128 L C 2.428 179.277 176.870 -0.036 0.000 1.073 128 L CA 1.535 56.325 54.840 -0.083 0.000 0.745 128 L CB -0.289 41.646 42.059 -0.206 0.000 0.894 128 L HN 0.392 nan 8.230 nan 0.000 0.432 129 E N -0.298 119.903 120.200 0.003 0.000 2.285 129 E HA -0.024 4.325 4.350 -0.001 0.000 0.194 129 E C 1.304 177.899 176.600 -0.009 0.000 0.997 129 E CA 0.822 57.230 56.400 0.014 0.000 0.845 129 E CB -0.051 29.668 29.700 0.033 0.000 0.782 129 E HN 0.548 nan 8.360 nan 0.000 0.491 130 G N 1.950 110.744 108.800 -0.010 0.000 2.225 130 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.264 130 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.264 130 G C 0.052 174.944 174.900 -0.013 0.000 1.060 130 G CA 0.587 45.679 45.100 -0.014 0.000 0.833 130 G HN 0.142 nan 8.290 nan 0.000 0.498 131 R N -0.520 119.975 120.500 -0.009 0.000 2.739 131 R HA 0.540 4.880 4.340 -0.001 0.000 0.271 131 R C -2.493 173.804 176.300 -0.005 0.000 1.010 131 R CA -1.526 54.568 56.100 -0.010 0.000 0.897 131 R CB 2.352 32.643 30.300 -0.015 0.000 1.236 131 R HN 0.180 nan 8.270 nan 0.000 0.466 132 P HA 0.000 nan 4.420 nan 0.000 0.216 132 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 132 P CB 0.000 31.697 31.700 -0.006 0.000 0.726