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 3fki_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 N N 1.041 119.725 118.700 -0.026 0.000 2.273 2 N HA 0.328 5.066 4.740 -0.002 0.000 0.192 2 N C 0.220 175.691 175.510 -0.065 0.000 1.132 2 N CA 0.637 53.667 53.050 -0.034 0.000 0.887 2 N CB 0.844 39.321 38.487 -0.016 0.000 1.048 2 N HN 0.385 nan 8.380 nan 0.000 0.490 3 A N 2.795 125.572 122.820 -0.073 0.000 2.566 3 A HA 0.237 4.556 4.320 -0.002 0.000 0.245 3 A C -1.990 175.526 177.584 -0.113 0.000 1.056 3 A CA -0.455 51.519 52.037 -0.106 0.000 0.757 3 A CB -0.455 18.494 19.000 -0.085 0.000 0.979 3 A HN 0.020 nan 8.150 nan 0.000 0.508 4 P HA 0.214 nan 4.420 nan 0.000 0.271 4 P C -0.762 176.433 177.300 -0.175 0.000 1.216 4 P CA -0.347 62.644 63.100 -0.182 0.000 0.771 4 P CB 0.432 31.988 31.700 -0.241 0.000 0.864 5 D N 2.823 123.113 120.400 -0.183 0.000 2.581 5 D HA -0.060 4.579 4.640 -0.002 0.000 0.238 5 D C 1.474 177.618 176.300 -0.260 0.000 1.145 5 D CA 0.208 54.119 54.000 -0.147 0.000 0.866 5 D CB 0.428 41.184 40.800 -0.072 0.000 1.151 5 D HN 0.142 nan 8.370 nan 0.000 0.500 6 R N 2.500 122.962 120.500 -0.063 0.000 2.159 6 R HA -0.160 4.178 4.340 -0.002 0.000 0.237 6 R C 1.921 178.193 176.300 -0.047 0.000 1.131 6 R CA 0.723 56.804 56.100 -0.032 0.000 0.982 6 R CB -0.568 29.770 30.300 0.063 0.000 0.868 6 R HN 0.641 nan 8.270 nan 0.000 0.453 7 F N -0.041 119.841 119.950 -0.114 0.000 2.451 7 F HA 0.057 4.581 4.527 -0.005 0.000 0.299 7 F C 1.535 177.054 175.800 -0.470 0.000 1.101 7 F CA 0.495 58.303 58.000 -0.320 0.000 1.436 7 F CB -0.488 38.350 39.000 -0.271 0.000 1.074 7 F HN -0.044 nan 8.300 nan 0.000 0.553 8 E N 0.951 120.616 120.200 -0.893 0.000 2.516 8 E HA -0.041 4.308 4.350 -0.002 0.000 0.199 8 E C 1.856 178.264 176.600 -0.319 0.000 1.069 8 E CA 0.101 56.105 56.400 -0.661 0.000 0.876 8 E CB -0.184 29.117 29.700 -0.665 0.000 0.843 8 E HN 0.610 nan 8.360 nan 0.000 0.530 9 L N -0.170 120.934 121.223 -0.199 0.000 2.291 9 L HA -0.074 4.264 4.340 -0.002 0.000 0.214 9 L C 1.443 178.428 176.870 0.192 0.000 1.120 9 L CA 0.846 55.713 54.840 0.045 0.000 0.799 9 L CB 0.006 42.176 42.059 0.185 0.000 0.925 9 L HN 0.301 nan 8.230 nan 0.000 0.446 10 F N -4.231 115.734 119.950 0.026 0.000 2.915 10 F HA 0.356 4.884 4.527 0.001 0.000 0.347 10 F C 0.059 175.899 175.800 0.067 0.000 1.104 10 F CA -0.677 57.355 58.000 0.054 0.000 1.126 10 F CB 0.148 39.184 39.000 0.061 0.000 1.145 10 F HN -0.353 nan 8.300 nan 0.000 0.541 11 L N 3.505 124.548 121.223 -0.300 0.000 2.275 11 L HA 0.428 4.767 4.340 -0.002 0.000 0.288 11 L C -0.331 176.510 176.870 -0.049 0.000 1.046 11 L CA -0.590 54.168 54.840 -0.137 0.000 0.805 11 L CB 1.571 43.581 42.059 -0.082 0.000 1.193 11 L HN 0.143 nan 8.230 nan 0.000 0.426 12 L N 3.403 124.628 121.223 0.003 0.000 2.455 12 L HA 0.244 4.583 4.340 -0.002 0.000 0.272 12 L C 1.172 178.044 176.870 0.003 0.000 1.174 12 L CA 0.395 55.239 54.840 0.006 0.000 0.869 12 L CB 0.455 42.524 42.059 0.016 0.000 1.130 12 L HN 0.648 nan 8.230 nan 0.000 0.474 13 G N 1.845 110.640 108.800 -0.008 0.000 2.606 13 G HA2 0.283 4.242 3.960 -0.002 0.000 0.252 13 G HA3 0.283 4.242 3.960 -0.002 0.000 0.252 13 G C -0.358 174.544 174.900 0.004 0.000 1.206 13 G CA -0.646 44.451 45.100 -0.005 0.000 0.861 13 G HN 0.643 nan 8.290 nan 0.000 0.561 14 E N 0.045 120.249 120.200 0.008 0.000 2.383 14 E HA 0.399 4.748 4.350 -0.002 0.000 0.257 14 E C 1.126 177.727 176.600 0.002 0.000 1.079 14 E CA 1.425 57.829 56.400 0.006 0.000 0.934 14 E CB 0.494 30.199 29.700 0.008 0.000 0.978 14 E HN 0.913 nan 8.360 nan 0.000 0.462 15 G N 3.375 112.174 108.800 -0.001 0.000 2.493 15 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.206 15 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.206 15 G C 0.032 174.927 174.900 -0.008 0.000 1.109 15 G CA -0.480 44.618 45.100 -0.004 0.000 0.689 15 G HN 0.499 nan 8.290 nan 0.000 0.516 16 E N 1.482 121.678 120.200 -0.005 0.000 2.384 16 E HA 0.507 4.855 4.350 -0.002 0.000 0.266 16 E C -0.353 176.238 176.600 -0.015 0.000 1.012 16 E CA 0.522 56.916 56.400 -0.009 0.000 0.901 16 E CB 0.954 30.653 29.700 -0.001 0.000 0.967 16 E HN 0.267 nan 8.360 nan 0.000 0.435 17 S N 2.337 118.019 115.700 -0.030 0.000 2.566 17 S HA 0.185 4.653 4.470 -0.002 0.000 0.298 17 S C 0.775 175.336 174.600 -0.065 0.000 1.083 17 S CA -0.976 57.200 58.200 -0.041 0.000 0.978 17 S CB 1.766 64.938 63.200 -0.048 0.000 1.073 17 S HN 0.397 nan 8.310 nan 0.000 0.491 18 K N 0.701 121.062 120.400 -0.065 0.000 2.059 18 K HA -0.060 4.259 4.320 -0.002 0.000 0.212 18 K C 0.210 176.677 176.600 -0.223 0.000 1.050 18 K CA 1.403 57.634 56.287 -0.092 0.000 0.927 18 K CB -0.298 32.168 32.500 -0.056 0.000 0.714 18 K HN 0.497 nan 8.250 nan 0.000 0.447 19 L N 1.076 122.153 121.223 -0.242 0.000 2.313 19 L HA 0.314 4.652 4.340 -0.002 0.000 0.283 19 L C -0.179 176.550 176.870 -0.235 0.000 1.013 19 L CA -0.505 54.120 54.840 -0.359 0.000 0.816 19 L CB 1.730 43.576 42.059 -0.353 0.000 1.236 19 L HN -0.104 nan 8.230 nan 0.000 0.419 20 K N 4.841 125.098 120.400 -0.238 0.000 2.535 20 K HA 0.540 4.859 4.320 -0.002 0.000 0.253 20 K C -1.240 175.282 176.600 -0.130 0.000 0.953 20 K CA -0.476 55.724 56.287 -0.144 0.000 0.863 20 K CB 1.359 33.797 32.500 -0.102 0.000 1.111 20 K HN 0.526 nan 8.250 nan 0.000 0.431 21 I N 3.872 124.382 120.570 -0.101 0.000 2.312 21 I HA 0.184 4.353 4.170 -0.002 0.000 0.290 21 I C -0.339 175.753 176.117 -0.041 0.000 1.008 21 I CA -0.492 60.765 61.300 -0.071 0.000 1.226 21 I CB 1.178 39.137 38.000 -0.069 0.000 1.371 21 I HN 0.429 nan 8.210 nan 0.000 0.468 22 D N 8.691 129.077 120.400 -0.024 0.000 2.192 22 D HA 0.337 4.976 4.640 -0.002 0.000 0.246 22 D C -2.424 173.875 176.300 -0.002 0.000 1.042 22 D CA -1.209 52.783 54.000 -0.013 0.000 0.847 22 D CB 2.206 43.002 40.800 -0.007 0.000 1.186 22 D HN 0.195 nan 8.370 nan 0.000 0.461 23 P HA 0.072 nan 4.420 nan 0.000 0.282 23 P C -0.242 177.060 177.300 0.004 0.000 1.262 23 P CA -0.345 62.755 63.100 0.001 0.000 0.773 23 P CB 1.091 32.789 31.700 -0.004 0.000 0.879 24 D N 2.520 122.926 120.400 0.010 0.000 2.425 24 D HA 0.015 4.654 4.640 -0.002 0.000 0.247 24 D C 1.025 177.322 176.300 -0.005 0.000 1.147 24 D CA 0.419 54.422 54.000 0.005 0.000 0.879 24 D CB 1.133 41.939 40.800 0.009 0.000 1.179 24 D HN 0.336 nan 8.370 nan 0.000 0.456 25 T N 1.289 115.837 114.554 -0.011 0.000 2.953 25 T HA -0.078 4.270 4.350 -0.002 0.000 0.247 25 T C 1.656 176.345 174.700 -0.019 0.000 1.029 25 T CA 0.247 62.339 62.100 -0.013 0.000 1.144 25 T CB -0.035 68.826 68.868 -0.012 0.000 0.870 25 T HN 0.510 nan 8.240 nan 0.000 0.446 26 K N 1.926 122.310 120.400 -0.026 0.000 2.486 26 K HA 0.448 4.767 4.320 -0.002 0.000 0.194 26 K C 0.581 177.157 176.600 -0.041 0.000 1.033 26 K CA 0.324 56.592 56.287 -0.033 0.000 1.004 26 K CB 0.051 32.528 32.500 -0.038 0.000 0.798 26 K HN 0.421 nan 8.250 nan 0.000 0.495 27 A N 2.831 125.626 122.820 -0.043 0.000 2.398 27 A HA 0.461 4.780 4.320 -0.002 0.000 0.301 27 A C -2.794 174.776 177.584 -0.024 0.000 1.041 27 A CA -1.726 50.284 52.037 -0.046 0.000 0.711 27 A CB 1.335 20.284 19.000 -0.084 0.000 1.240 27 A HN -0.011 nan 8.150 nan 0.000 0.420 28 P HA 0.181 nan 4.420 nan 0.000 0.274 28 P C 0.063 177.371 177.300 0.012 0.000 1.231 28 P CA 0.105 63.206 63.100 0.000 0.000 0.790 28 P CB 0.407 32.109 31.700 0.003 0.000 0.951 29 N N -1.166 117.545 118.700 0.019 0.000 2.735 29 N HA -0.171 4.568 4.740 -0.002 0.000 0.248 29 N C -0.959 174.578 175.510 0.044 0.000 1.083 29 N CA 0.684 53.754 53.050 0.033 0.000 0.703 29 N CB -1.206 37.308 38.487 0.045 0.000 1.005 29 N HN 0.700 nan 8.380 nan 0.000 0.550 30 A N -0.504 122.337 122.820 0.035 0.000 2.435 30 A HA 0.822 5.141 4.320 -0.002 0.000 0.304 30 A C -0.626 176.985 177.584 0.045 0.000 1.064 30 A CA -0.452 51.615 52.037 0.051 0.000 0.727 30 A CB 2.107 21.125 19.000 0.031 0.000 1.284 30 A HN 0.129 nan 8.150 nan 0.000 0.415 31 V N 1.375 121.330 119.914 0.068 0.000 2.686 31 V HA 0.532 4.651 4.120 -0.002 0.000 0.306 31 V C -0.799 175.348 176.094 0.088 0.000 1.065 31 V CA -0.606 61.728 62.300 0.057 0.000 0.894 31 V CB 1.844 33.690 31.823 0.038 0.000 1.004 31 V HN 0.962 nan 8.190 nan 0.000 0.424 32 V N 7.019 126.976 119.914 0.072 0.000 2.398 32 V HA 0.646 4.764 4.120 -0.002 0.000 0.286 32 V C -0.553 175.584 176.094 0.071 0.000 1.026 32 V CA -0.221 62.136 62.300 0.095 0.000 0.868 32 V CB 1.413 33.285 31.823 0.083 0.000 0.982 32 V HN 0.725 nan 8.190 nan 0.000 0.443 33 I N 5.583 126.220 120.570 0.112 0.000 2.406 33 I HA 0.393 4.562 4.170 -0.002 0.000 0.290 33 I C 0.048 176.201 176.117 0.061 0.000 0.999 33 I CA -0.379 60.943 61.300 0.037 0.000 1.124 33 I CB 2.172 40.181 38.000 0.014 0.000 1.289 33 I HN 0.462 nan 8.210 nan 0.000 0.441 34 T N 6.112 120.627 114.554 -0.065 0.000 2.727 34 T HA 0.421 4.769 4.350 -0.002 0.000 0.298 34 T C -0.367 174.207 174.700 -0.210 0.000 0.942 34 T CA -0.174 61.890 62.100 -0.059 0.000 0.997 34 T CB -0.115 68.724 68.868 -0.049 0.000 0.917 34 T HN 0.089 nan 8.240 nan 0.000 0.487 35 F N 2.761 122.464 119.950 -0.412 0.000 2.404 35 F HA 0.358 4.883 4.527 -0.002 0.000 0.345 35 F C 1.064 176.659 175.800 -0.342 0.000 1.110 35 F CA -0.787 56.898 58.000 -0.526 0.000 1.130 35 F CB 0.923 39.181 39.000 -1.236 0.000 1.129 35 F HN 0.365 nan 8.300 nan 0.000 0.500 36 E N 2.961 123.133 120.200 -0.048 0.000 2.195 36 E HA 0.253 4.601 4.350 -0.002 0.000 0.271 36 E C -0.242 176.403 176.600 0.075 0.000 0.923 36 E CA -0.770 55.639 56.400 0.016 0.000 0.790 36 E CB 1.532 31.231 29.700 -0.002 0.000 1.155 36 E HN 0.364 nan 8.360 nan 0.000 0.402 37 K N 1.041 121.504 120.400 0.105 0.000 3.096 37 K HA -0.167 4.151 4.320 -0.002 0.000 0.266 37 K C -0.228 176.489 176.600 0.195 0.000 1.043 37 K CA 0.927 57.297 56.287 0.138 0.000 0.758 37 K CB -1.125 31.442 32.500 0.112 0.000 1.260 37 K HN 0.525 nan 8.250 nan 0.000 0.481 38 E N 0.192 120.532 120.200 0.233 0.000 2.446 38 E HA 0.418 4.767 4.350 -0.002 0.000 0.276 38 E C 0.166 176.991 176.600 0.376 0.000 0.969 38 E CA -0.545 56.044 56.400 0.314 0.000 0.800 38 E CB 1.972 31.930 29.700 0.431 0.000 1.341 38 E HN 0.228 nan 8.360 nan 0.000 0.460 39 D N -1.338 119.227 120.400 0.275 0.000 3.096 39 D HA 0.162 4.800 4.640 -0.002 0.000 0.277 39 D C 0.922 177.123 176.300 -0.165 0.000 1.256 39 D CA -0.311 53.767 54.000 0.130 0.000 1.044 39 D CB 0.018 40.913 40.800 0.158 0.000 1.318 39 D HN 0.388 nan 8.370 nan 0.000 0.622 40 H N -0.188 118.846 119.070 -0.060 0.000 2.456 40 H HA -0.088 4.467 4.556 -0.002 0.000 0.296 40 H C 1.930 177.133 175.328 -0.209 0.000 1.079 40 H CA 2.231 58.204 56.048 -0.125 0.000 1.322 40 H CB -0.236 29.529 29.762 0.005 0.000 1.388 40 H HN 0.625 nan 8.280 nan 0.000 0.538 41 T N -0.062 114.485 114.554 -0.012 0.000 2.680 41 T HA -0.217 4.132 4.350 -0.002 0.000 0.268 41 T C 2.078 176.702 174.700 -0.126 0.000 1.033 41 T CA 1.701 63.771 62.100 -0.050 0.000 1.152 41 T CB -0.541 68.318 68.868 -0.015 0.000 0.859 41 T HN 0.203 nan 8.240 nan 0.000 0.452 42 L N 0.697 121.809 121.223 -0.185 0.000 2.470 42 L HA 0.531 4.870 4.340 -0.002 0.000 0.219 42 L C 2.605 179.152 176.870 -0.538 0.000 1.071 42 L CA 1.103 55.814 54.840 -0.216 0.000 0.850 42 L CB -0.569 41.482 42.059 -0.013 0.000 1.040 42 L HN 0.352 nan 8.230 nan 0.000 0.475 43 G N -0.141 108.027 108.800 -1.054 0.000 2.433 43 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.216 43 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.216 43 G C 1.408 175.294 174.900 -1.691 0.000 1.186 43 G CA 0.947 44.852 45.100 -1.991 0.000 0.779 43 G HN 0.441 nan 8.290 nan 0.000 0.543 44 N N -0.002 118.075 118.700 -1.038 0.000 2.188 44 N HA -0.052 4.687 4.740 -0.002 0.000 0.184 44 N C 2.064 177.368 175.510 -0.344 0.000 1.018 44 N CA 0.836 53.578 53.050 -0.512 0.000 0.858 44 N CB -0.280 38.156 38.487 -0.085 0.000 0.989 44 N HN 0.217 nan 8.380 nan 0.000 0.426 45 L N 0.430 121.467 121.223 -0.310 0.000 2.056 45 L HA 0.094 4.433 4.340 -0.002 0.000 0.207 45 L C 1.889 178.646 176.870 -0.188 0.000 1.078 45 L CA 1.395 56.117 54.840 -0.196 0.000 0.749 45 L CB -0.492 41.475 42.059 -0.154 0.000 0.901 45 L HN 0.243 nan 8.230 nan 0.000 0.433 46 I N -1.089 119.326 120.570 -0.257 0.000 2.315 46 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 46 I C 2.626 178.642 176.117 -0.168 0.000 1.117 46 I CA 0.689 61.877 61.300 -0.186 0.000 1.404 46 I CB -0.404 37.476 38.000 -0.200 0.000 1.071 46 I HN 0.255 nan 8.210 nan 0.000 0.419 47 R N 1.292 121.637 120.500 -0.260 0.000 2.096 47 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 47 R C 2.226 178.468 176.300 -0.097 0.000 1.127 47 R CA 1.734 57.737 56.100 -0.162 0.000 0.968 47 R CB -0.352 29.855 30.300 -0.154 0.000 0.861 47 R HN 0.366 nan 8.270 nan 0.000 0.440 48 A N 0.870 123.629 122.820 -0.101 0.000 1.930 48 A HA -0.092 4.226 4.320 -0.002 0.000 0.217 48 A C 1.867 179.422 177.584 -0.049 0.000 1.175 48 A CA 1.080 53.078 52.037 -0.065 0.000 0.627 48 A CB -0.189 18.773 19.000 -0.063 0.000 0.815 48 A HN 0.238 nan 8.150 nan 0.000 0.443 49 E N -0.204 119.967 120.200 -0.049 0.000 2.285 49 E HA -0.001 4.348 4.350 -0.002 0.000 0.194 49 E C 1.899 178.494 176.600 -0.009 0.000 0.997 49 E CA 0.389 56.774 56.400 -0.026 0.000 0.845 49 E CB -0.180 29.507 29.700 -0.023 0.000 0.782 49 E HN 0.664 nan 8.360 nan 0.000 0.491 50 L N 0.467 121.682 121.223 -0.013 0.000 2.109 50 L HA -0.151 4.187 4.340 -0.002 0.000 0.207 50 L C 2.347 179.221 176.870 0.007 0.000 1.086 50 L CA 0.672 55.518 54.840 0.011 0.000 0.760 50 L CB -0.445 41.619 42.059 0.009 0.000 0.910 50 L HN 0.166 nan 8.230 nan 0.000 0.437 51 L N -2.973 118.238 121.223 -0.020 0.000 2.376 51 L HA 0.029 4.367 4.340 -0.002 0.000 0.219 51 L C 1.869 178.733 176.870 -0.011 0.000 1.133 51 L CA 1.336 56.161 54.840 -0.024 0.000 0.816 51 L CB -0.955 41.076 42.059 -0.046 0.000 0.933 51 L HN 0.098 nan 8.230 nan 0.000 0.449 52 N N -0.105 118.590 118.700 -0.008 0.000 2.331 52 N HA -0.106 4.632 4.740 -0.002 0.000 0.180 52 N C 0.323 175.831 175.510 -0.003 0.000 1.019 52 N CA 0.733 53.779 53.050 -0.006 0.000 0.881 52 N CB -0.423 38.060 38.487 -0.007 0.000 0.972 52 N HN 0.474 nan 8.380 nan 0.000 0.435 53 D N 1.234 121.639 120.400 0.008 0.000 2.358 53 D HA 0.058 4.697 4.640 -0.002 0.000 0.258 53 D C 0.985 177.279 176.300 -0.010 0.000 1.223 53 D CA -0.013 53.991 54.000 0.007 0.000 0.886 53 D CB 0.734 41.565 40.800 0.051 0.000 1.120 53 D HN 0.058 nan 8.370 nan 0.000 0.482 54 R N 2.864 123.341 120.500 -0.038 0.000 2.127 54 R HA -0.117 4.222 4.340 -0.002 0.000 0.238 54 R C 1.699 177.969 176.300 -0.051 0.000 1.134 54 R CA 0.835 56.911 56.100 -0.041 0.000 0.975 54 R CB 0.187 30.456 30.300 -0.051 0.000 0.865 54 R HN 0.382 nan 8.270 nan 0.000 0.447 55 K N 0.527 120.859 120.400 -0.113 0.000 2.283 55 K HA -0.007 4.312 4.320 -0.002 0.000 0.202 55 K C 0.656 177.273 176.600 0.027 0.000 1.048 55 K CA 0.522 56.724 56.287 -0.141 0.000 0.948 55 K CB -0.076 32.103 32.500 -0.535 0.000 0.742 55 K HN 0.019 nan 8.250 nan 0.000 0.458 56 V N 2.975 122.930 119.914 0.069 0.000 2.439 56 V HA 0.009 4.128 4.120 -0.002 0.000 0.271 56 V C 1.746 177.899 176.094 0.097 0.000 1.040 56 V CA 0.060 62.432 62.300 0.119 0.000 1.002 56 V CB 0.627 32.514 31.823 0.107 0.000 1.000 56 V HN 0.109 nan 8.190 nan 0.000 0.477 57 L N 4.715 126.017 121.223 0.132 0.000 2.095 57 L HA 0.197 4.536 4.340 -0.002 0.000 0.204 57 L C 0.476 177.476 176.870 0.218 0.000 1.080 57 L CA 1.375 56.302 54.840 0.144 0.000 0.759 57 L CB 0.042 42.184 42.059 0.139 0.000 0.914 57 L HN 0.574 nan 8.230 nan 0.000 0.439 58 F N -0.342 119.640 119.950 0.053 0.000 2.596 58 F HA 0.667 5.192 4.527 -0.002 0.000 0.311 58 F C -1.117 174.721 175.800 0.064 0.000 1.116 58 F CA -0.863 57.169 58.000 0.052 0.000 0.957 58 F CB 1.492 40.520 39.000 0.047 0.000 1.250 58 F HN -0.289 nan 8.300 nan 0.000 0.444 59 A N 4.330 126.738 122.820 -0.686 0.000 2.456 59 A HA 0.932 5.251 4.320 -0.002 0.000 0.288 59 A C -1.744 175.489 177.584 -0.585 0.000 1.042 59 A CA 0.096 51.878 52.037 -0.425 0.000 0.738 59 A CB 0.936 19.843 19.000 -0.155 0.000 1.266 59 A HN 1.766 nan 8.150 nan 0.000 0.407 60 A N 1.545 124.167 122.820 -0.331 0.000 2.604 60 A HA 0.881 5.200 4.320 -0.002 0.000 0.295 60 A C -1.191 176.494 177.584 0.168 0.000 1.067 60 A CA -0.325 51.645 52.037 -0.110 0.000 0.683 60 A CB 0.924 19.819 19.000 -0.175 0.000 1.281 60 A HN 2.157 nan 8.150 nan 0.000 0.407 61 Y N 0.165 120.462 120.300 -0.006 0.000 2.615 61 Y HA 0.855 5.404 4.550 -0.003 0.000 0.341 61 Y C -0.831 175.088 175.900 0.033 0.000 1.089 61 Y CA -0.855 57.273 58.100 0.046 0.000 1.049 61 Y CB 1.763 40.219 38.460 -0.006 0.000 1.296 61 Y HN 0.926 nan 8.280 nan 0.000 0.470 62 K N 1.058 121.319 120.400 -0.232 0.000 2.562 62 K HA 0.599 4.918 4.320 -0.002 0.000 0.267 62 K C -1.840 174.712 176.600 -0.079 0.000 0.938 62 K CA -1.004 55.080 56.287 -0.339 0.000 0.840 62 K CB 2.316 34.729 32.500 -0.145 0.000 1.390 62 K HN 0.891 nan 8.250 nan 0.000 0.428 63 V N 0.104 119.945 119.914 -0.121 0.000 2.461 63 V HA 0.242 4.361 4.120 -0.002 0.000 0.275 63 V C 0.955 177.079 176.094 0.050 0.000 1.047 63 V CA -0.316 61.998 62.300 0.022 0.000 0.955 63 V CB 1.240 33.062 31.823 -0.002 0.000 0.988 63 V HN 0.909 nan 8.190 nan 0.000 0.471 64 E N 1.955 122.207 120.200 0.086 0.000 2.072 64 E HA -0.068 4.281 4.350 -0.002 0.000 0.191 64 E C 0.409 177.072 176.600 0.105 0.000 0.985 64 E CA 1.399 57.834 56.400 0.059 0.000 0.801 64 E CB 0.093 29.804 29.700 0.018 0.000 0.750 64 E HN 0.905 nan 8.360 nan 0.000 0.452 65 H N -1.439 117.659 119.070 0.048 0.000 3.129 65 H HA 0.087 4.642 4.556 -0.002 0.000 0.342 65 H C -2.196 173.271 175.328 0.233 0.000 1.092 65 H CA -1.209 54.889 56.048 0.085 0.000 1.310 65 H CB 2.315 32.082 29.762 0.010 0.000 1.932 65 H HN -0.208 nan 8.280 nan 0.000 0.507 66 P HA -0.078 nan 4.420 nan 0.000 0.225 66 P C 1.411 179.017 177.300 0.509 0.000 1.148 66 P CA 0.820 64.083 63.100 0.272 0.000 0.779 66 P CB -0.034 31.756 31.700 0.150 0.000 0.780 67 F N -1.013 119.231 119.950 0.491 0.000 2.146 67 F HA -0.038 4.488 4.527 -0.002 0.000 0.298 67 F C 1.363 177.292 175.800 0.214 0.000 1.096 67 F CA 0.220 58.444 58.000 0.374 0.000 1.275 67 F CB -0.276 39.003 39.000 0.465 0.000 1.008 67 F HN -0.222 nan 8.300 nan 0.000 0.480 68 F N -0.119 120.043 119.950 0.352 0.000 2.404 68 F HA 0.445 4.972 4.527 -0.001 0.000 0.339 68 F C 0.428 176.329 175.800 0.169 0.000 1.105 68 F CA -1.166 56.951 58.000 0.196 0.000 1.087 68 F CB 1.006 40.100 39.000 0.156 0.000 1.143 68 F HN -0.309 nan 8.300 nan 0.000 0.491 69 A N 5.385 128.352 122.820 0.245 0.000 2.807 69 A HA 0.626 4.945 4.320 -0.002 0.000 0.307 69 A C -0.238 177.481 177.584 0.224 0.000 1.532 69 A CA -0.390 51.774 52.037 0.212 0.000 1.215 69 A CB -0.570 18.518 19.000 0.148 0.000 1.127 69 A HN 0.886 nan 8.150 nan 0.000 0.543 70 R N 0.230 120.885 120.500 0.258 0.000 2.687 70 R HA 0.705 5.043 4.340 -0.002 0.000 0.265 70 R C -1.206 175.263 176.300 0.281 0.000 1.048 70 R CA -0.813 55.413 56.100 0.210 0.000 0.884 70 R CB 0.781 31.178 30.300 0.161 0.000 1.258 70 R HN 0.710 nan 8.270 nan 0.000 0.469 71 F N -0.973 119.066 119.950 0.148 0.000 2.591 71 F HA 0.649 5.175 4.527 -0.002 0.000 0.309 71 F C -1.241 174.682 175.800 0.204 0.000 1.098 71 F CA -1.175 56.904 58.000 0.130 0.000 0.937 71 F CB 2.208 41.274 39.000 0.110 0.000 1.250 71 F HN 0.364 nan 8.300 nan 0.000 0.447 72 K N 3.148 123.730 120.400 0.302 0.000 2.159 72 K HA 0.669 4.988 4.320 -0.002 0.000 0.266 72 K C -1.641 175.180 176.600 0.368 0.000 0.975 72 K CA -0.971 55.467 56.287 0.251 0.000 0.865 72 K CB 2.232 34.826 32.500 0.156 0.000 1.087 72 K HN 0.738 nan 8.250 nan 0.000 0.446 73 L N 2.605 124.047 121.223 0.364 0.000 2.381 73 L HA 0.418 4.757 4.340 -0.002 0.000 0.274 73 L C -1.023 176.016 176.870 0.281 0.000 0.988 73 L CA -0.384 54.671 54.840 0.359 0.000 0.824 73 L CB 1.588 43.872 42.059 0.375 0.000 1.263 73 L HN 0.523 nan 8.230 nan 0.000 0.410 74 R N 5.460 126.125 120.500 0.274 0.000 2.295 74 R HA 0.709 5.047 4.340 -0.002 0.000 0.324 74 R C -1.396 175.087 176.300 0.305 0.000 0.968 74 R CA -0.488 55.787 56.100 0.291 0.000 0.837 74 R CB 0.816 31.337 30.300 0.369 0.000 1.133 74 R HN 0.753 nan 8.270 nan 0.000 0.450 75 I N 3.286 124.002 120.570 0.244 0.000 2.436 75 I HA 0.297 4.466 4.170 -0.002 0.000 0.289 75 I C -0.499 175.743 176.117 0.209 0.000 1.010 75 I CA -0.658 60.769 61.300 0.211 0.000 1.098 75 I CB 2.058 40.145 38.000 0.144 0.000 1.266 75 I HN 0.472 nan 8.210 nan 0.000 0.434 76 Q N 5.063 125.011 119.800 0.248 0.000 2.337 76 Q HA 0.660 4.999 4.340 -0.002 0.000 0.270 76 Q C -1.199 174.909 176.000 0.180 0.000 1.043 76 Q CA -0.554 55.367 55.803 0.196 0.000 0.794 76 Q CB 2.557 31.421 28.738 0.210 0.000 1.281 76 Q HN 0.828 nan 8.270 nan 0.000 0.446 77 T N -0.649 113.998 114.554 0.156 0.000 2.887 77 T HA 0.532 4.881 4.350 -0.002 0.000 0.292 77 T C -0.161 174.629 174.700 0.151 0.000 1.087 77 T CA -0.708 61.507 62.100 0.191 0.000 1.009 77 T CB 1.496 70.549 68.868 0.308 0.000 1.203 77 T HN 0.453 nan 8.240 nan 0.000 0.518 78 T N 1.406 116.046 114.554 0.145 0.000 2.918 78 T HA 0.274 4.622 4.350 -0.002 0.000 0.302 78 T C 0.266 175.038 174.700 0.120 0.000 1.045 78 T CA -0.505 61.655 62.100 0.100 0.000 1.114 78 T CB 0.551 69.454 68.868 0.059 0.000 0.965 78 T HN 0.764 nan 8.240 nan 0.000 0.540 79 E N 0.306 120.555 120.200 0.082 0.000 2.384 79 E HA 0.349 4.698 4.350 -0.002 0.000 0.266 79 E C 1.105 177.756 176.600 0.086 0.000 1.012 79 E CA 0.731 57.176 56.400 0.076 0.000 0.901 79 E CB -0.083 29.647 29.700 0.049 0.000 0.967 79 E HN 0.949 nan 8.360 nan 0.000 0.435 80 G N 3.260 112.118 108.800 0.097 0.000 2.148 80 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.203 80 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.203 80 G C -0.767 174.255 174.900 0.203 0.000 0.993 80 G CA 0.085 45.250 45.100 0.108 0.000 0.661 80 G HN 0.569 nan 8.290 nan 0.000 0.518 81 Y N 0.221 120.532 120.300 0.018 0.000 2.480 81 Y HA 0.506 5.055 4.550 -0.002 0.000 0.329 81 Y C -1.622 174.292 175.900 0.024 0.000 1.127 81 Y CA -1.093 57.019 58.100 0.021 0.000 1.037 81 Y CB 1.845 40.319 38.460 0.023 0.000 1.320 81 Y HN 0.079 nan 8.280 nan 0.000 0.446 82 D N 7.149 127.303 120.400 -0.409 0.000 2.193 82 D HA 0.264 4.903 4.640 -0.002 0.000 0.244 82 D C -1.889 174.179 176.300 -0.387 0.000 1.064 82 D CA -2.122 51.705 54.000 -0.289 0.000 0.845 82 D CB 2.646 43.328 40.800 -0.196 0.000 1.148 82 D HN 0.314 nan 8.370 nan 0.000 0.464 83 P HA -0.154 nan 4.420 nan 0.000 0.218 83 P C 0.865 178.113 177.300 -0.087 0.000 1.146 83 P CA 1.148 64.198 63.100 -0.083 0.000 0.813 83 P CB 0.584 32.286 31.700 0.003 0.000 0.778 84 K N -0.227 120.111 120.400 -0.103 0.000 2.057 84 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 84 K C 1.712 178.250 176.600 -0.104 0.000 1.050 84 K CA 1.661 57.901 56.287 -0.078 0.000 0.935 84 K CB -0.422 32.037 32.500 -0.069 0.000 0.715 84 K HN 0.092 nan 8.250 nan 0.000 0.439 85 D N 0.653 120.934 120.400 -0.198 0.000 2.224 85 D HA -0.072 4.566 4.640 -0.002 0.000 0.205 85 D C 1.719 177.894 176.300 -0.208 0.000 0.965 85 D CA 0.959 54.830 54.000 -0.215 0.000 0.852 85 D CB -0.022 40.597 40.800 -0.302 0.000 0.947 85 D HN 0.211 nan 8.370 nan 0.000 0.494 86 A N 0.373 123.007 122.820 -0.309 0.000 1.902 86 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 86 A C 2.014 179.629 177.584 0.053 0.000 1.181 86 A CA 0.893 52.913 52.037 -0.028 0.000 0.623 86 A CB -0.646 18.382 19.000 0.047 0.000 0.818 86 A HN 0.257 nan 8.150 nan 0.000 0.443 87 L N -0.316 120.919 121.223 0.021 0.000 2.072 87 L HA -0.056 4.283 4.340 -0.002 0.000 0.205 87 L C 2.196 179.096 176.870 0.049 0.000 1.079 87 L CA 2.039 56.913 54.840 0.057 0.000 0.752 87 L CB -0.478 41.628 42.059 0.078 0.000 0.906 87 L HN 0.301 nan 8.230 nan 0.000 0.436 88 K N -0.479 119.934 120.400 0.022 0.000 2.063 88 K HA -0.156 4.162 4.320 -0.002 0.000 0.208 88 K C 1.882 178.505 176.600 0.038 0.000 1.048 88 K CA 1.575 57.875 56.287 0.023 0.000 0.928 88 K CB -0.233 32.268 32.500 0.001 0.000 0.713 88 K HN 0.417 nan 8.250 nan 0.000 0.442 89 N N 0.572 119.305 118.700 0.055 0.000 2.216 89 N HA -0.100 4.639 4.740 -0.002 0.000 0.183 89 N C 1.700 177.248 175.510 0.063 0.000 1.017 89 N CA 1.119 54.213 53.050 0.074 0.000 0.861 89 N CB -0.122 38.441 38.487 0.126 0.000 0.986 89 N HN 0.165 nan 8.380 nan 0.000 0.428 90 A N 0.608 123.467 122.820 0.065 0.000 1.898 90 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 90 A C 2.660 180.265 177.584 0.035 0.000 1.181 90 A CA 0.992 53.058 52.037 0.048 0.000 0.620 90 A CB -0.887 18.143 19.000 0.050 0.000 0.819 90 A HN 0.387 nan 8.150 nan 0.000 0.442 91 C N -0.259 119.066 119.300 0.042 0.000 2.453 91 C HA -0.090 4.369 4.460 -0.002 0.000 0.277 91 C C 2.665 177.673 174.990 0.029 0.000 1.262 91 C CA 1.028 60.070 59.018 0.039 0.000 1.718 91 C CB -1.546 26.226 27.740 0.053 0.000 2.031 91 C HN 0.641 nan 8.230 nan 0.000 0.480 92 N N 0.442 119.161 118.700 0.031 0.000 2.149 92 N HA -0.156 4.582 4.740 -0.002 0.000 0.188 92 N C 1.956 177.479 175.510 0.021 0.000 1.019 92 N CA 1.516 54.582 53.050 0.026 0.000 0.857 92 N CB -0.293 38.211 38.487 0.028 0.000 0.997 92 N HN 0.471 nan 8.380 nan 0.000 0.426 93 S N 1.200 116.913 115.700 0.022 0.000 2.356 93 S HA -0.046 4.423 4.470 -0.002 0.000 0.223 93 S C 2.056 176.661 174.600 0.008 0.000 1.032 93 S CA 0.686 58.896 58.200 0.016 0.000 1.005 93 S CB -0.139 63.072 63.200 0.017 0.000 0.867 93 S HN 0.196 nan 8.310 nan 0.000 0.449 94 I N 1.251 121.824 120.570 0.005 0.000 2.163 94 I HA -0.196 3.972 4.170 -0.002 0.000 0.243 94 I C 2.154 178.270 176.117 -0.003 0.000 1.085 94 I CA 1.354 62.651 61.300 -0.004 0.000 1.347 94 I CB -0.471 37.524 38.000 -0.010 0.000 1.044 94 I HN 0.318 nan 8.210 nan 0.000 0.408 95 I N 0.830 121.403 120.570 0.004 0.000 2.179 95 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 95 I C 2.215 178.335 176.117 0.006 0.000 1.088 95 I CA 1.345 62.648 61.300 0.005 0.000 1.357 95 I CB -0.616 37.390 38.000 0.011 0.000 1.051 95 I HN 0.298 nan 8.210 nan 0.000 0.409 96 N N 0.868 119.573 118.700 0.009 0.000 2.223 96 N HA -0.137 4.602 4.740 -0.002 0.000 0.185 96 N C 1.767 177.282 175.510 0.008 0.000 1.016 96 N CA 1.024 54.080 53.050 0.010 0.000 0.863 96 N CB -0.173 38.321 38.487 0.012 0.000 0.983 96 N HN 0.354 nan 8.380 nan 0.000 0.429 97 K N 1.006 121.409 120.400 0.004 0.000 2.025 97 K HA 0.018 4.336 4.320 -0.002 0.000 0.207 97 K C 2.235 178.834 176.600 -0.001 0.000 1.049 97 K CA 0.473 56.760 56.287 0.001 0.000 0.933 97 K CB -0.459 32.038 32.500 -0.005 0.000 0.714 97 K HN 0.198 nan 8.250 nan 0.000 0.438 98 L N 0.145 121.364 121.223 -0.006 0.000 2.027 98 L HA -0.109 4.230 4.340 -0.002 0.000 0.206 98 L C 2.570 179.439 176.870 -0.002 0.000 1.074 98 L CA 1.494 56.327 54.840 -0.013 0.000 0.745 98 L CB -0.878 41.170 42.059 -0.019 0.000 0.898 98 L HN 0.284 nan 8.230 nan 0.000 0.433 99 G N -0.584 108.219 108.800 0.004 0.000 2.442 99 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.219 99 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.219 99 G C 1.715 176.628 174.900 0.022 0.000 1.141 99 G CA 0.825 45.932 45.100 0.012 0.000 0.763 99 G HN 0.476 nan 8.290 nan 0.000 0.554 100 A N 0.139 122.972 122.820 0.021 0.000 1.968 100 A HA 0.230 4.549 4.320 -0.002 0.000 0.217 100 A C 2.333 179.940 177.584 0.039 0.000 1.169 100 A CA 1.211 53.264 52.037 0.028 0.000 0.638 100 A CB -0.301 18.712 19.000 0.022 0.000 0.812 100 A HN 0.386 nan 8.150 nan 0.000 0.446 101 L N -0.583 120.659 121.223 0.032 0.000 2.056 101 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 101 L C 2.503 179.419 176.870 0.076 0.000 1.078 101 L CA 1.960 56.825 54.840 0.043 0.000 0.749 101 L CB -0.243 41.821 42.059 0.008 0.000 0.901 101 L HN 0.419 nan 8.230 nan 0.000 0.433 102 K N -0.653 119.780 120.400 0.054 0.000 2.026 102 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 102 K C 1.949 178.628 176.600 0.130 0.000 1.048 102 K CA 2.072 58.407 56.287 0.080 0.000 0.929 102 K CB -0.214 32.307 32.500 0.036 0.000 0.713 102 K HN 0.535 nan 8.250 nan 0.000 0.439 103 T N -0.543 114.064 114.554 0.089 0.000 2.915 103 T HA -0.054 4.295 4.350 -0.002 0.000 0.269 103 T C 1.655 176.410 174.700 0.090 0.000 1.071 103 T CA 1.048 63.197 62.100 0.081 0.000 1.132 103 T CB -0.253 68.647 68.868 0.053 0.000 0.878 103 T HN 0.151 nan 8.240 nan 0.000 0.479 104 N N 0.698 119.460 118.700 0.103 0.000 2.171 104 N HA 0.047 4.786 4.740 -0.002 0.000 0.184 104 N C 1.397 176.992 175.510 0.142 0.000 1.021 104 N CA 0.878 53.990 53.050 0.103 0.000 0.854 104 N CB -0.544 38.000 38.487 0.095 0.000 0.994 104 N HN 0.463 nan 8.380 nan 0.000 0.426 105 F N 2.295 122.269 119.950 0.041 0.000 2.146 105 F HA -0.048 4.478 4.527 -0.002 0.000 0.298 105 F C 2.177 178.041 175.800 0.107 0.000 1.096 105 F CA 1.284 59.319 58.000 0.059 0.000 1.275 105 F CB -0.038 38.975 39.000 0.021 0.000 1.008 105 F HN 0.024 nan 8.300 nan 0.000 0.480 106 E N -0.506 119.776 120.200 0.137 0.000 2.106 106 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 106 E C 2.186 178.828 176.600 0.071 0.000 0.984 106 E CA 1.817 58.272 56.400 0.092 0.000 0.806 106 E CB -0.289 29.485 29.700 0.124 0.000 0.750 106 E HN 0.554 nan 8.360 nan 0.000 0.458 107 T N -0.106 114.475 114.554 0.045 0.000 2.777 107 T HA -0.114 4.234 4.350 -0.002 0.000 0.266 107 T C 1.738 176.429 174.700 -0.016 0.000 1.040 107 T CA 0.724 62.837 62.100 0.021 0.000 1.141 107 T CB -0.143 68.738 68.868 0.022 0.000 0.868 107 T HN -0.000 nan 8.240 nan 0.000 0.444 108 E N 0.222 120.399 120.200 -0.038 0.000 2.077 108 E HA -0.123 4.225 4.350 -0.002 0.000 0.193 108 E C 1.860 178.391 176.600 -0.114 0.000 0.989 108 E CA 1.086 57.441 56.400 -0.075 0.000 0.800 108 E CB -0.397 29.259 29.700 -0.073 0.000 0.746 108 E HN 0.754 nan 8.360 nan 0.000 0.452 109 W N 2.066 123.142 121.300 -0.373 0.000 2.355 109 W HA -0.156 4.503 4.660 -0.001 0.000 0.309 109 W C 1.527 177.932 176.519 -0.190 0.000 1.206 109 W CA 1.096 58.218 57.345 -0.371 0.000 1.284 109 W CB -0.360 28.788 29.460 -0.520 0.000 1.145 109 W HN 0.015 nan 8.180 nan 0.000 0.502 110 N N 1.187 119.769 118.700 -0.196 0.000 2.494 110 N HA -0.082 4.656 4.740 -0.002 0.000 0.182 110 N C 1.840 177.211 175.510 -0.232 0.000 1.076 110 N CA 0.721 53.618 53.050 -0.255 0.000 0.908 110 N CB -0.387 38.088 38.487 -0.020 0.000 0.967 110 N HN 0.286 nan 8.380 nan 0.000 0.449 111 L N 0.124 121.231 121.223 -0.192 0.000 2.313 111 L HA 0.017 4.355 4.340 -0.002 0.000 0.214 111 L C 0.861 177.616 176.870 -0.192 0.000 1.119 111 L CA 0.504 55.253 54.840 -0.152 0.000 0.809 111 L CB -0.066 41.932 42.059 -0.102 0.000 0.933 111 L HN 0.029 nan 8.230 nan 0.000 0.449 112 Q N 0.834 120.459 119.800 -0.291 0.000 2.313 112 Q HA 0.095 4.433 4.340 -0.002 0.000 0.266 112 Q C -0.345 175.476 176.000 -0.299 0.000 0.989 112 Q CA 0.360 55.983 55.803 -0.300 0.000 0.890 112 Q CB 1.160 29.661 28.738 -0.395 0.000 1.200 112 Q HN 0.067 nan 8.270 nan 0.000 0.396 113 T N 4.352 118.784 114.554 -0.203 0.000 2.811 113 T HA 0.357 4.705 4.350 -0.002 0.000 0.309 113 T C 0.436 175.044 174.700 -0.154 0.000 1.005 113 T CA -0.407 61.594 62.100 -0.165 0.000 0.955 113 T CB 0.023 68.825 68.868 -0.110 0.000 0.970 113 T HN 0.309 nan 8.240 nan 0.000 0.496 114 L N 3.258 124.374 121.223 -0.178 0.000 2.360 114 L HA 0.603 4.942 4.340 -0.002 0.000 0.276 114 L C 0.613 177.436 176.870 -0.079 0.000 1.121 114 L CA -0.185 54.574 54.840 -0.134 0.000 0.845 114 L CB 0.452 42.422 42.059 -0.147 0.000 1.143 114 L HN 0.700 nan 8.230 nan 0.000 0.452 115 A N 0.000 122.787 122.820 -0.055 0.000 2.254 115 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 115 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 115 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486