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 1qvf_1_N DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 K N 1.079 121.483 120.400 0.008 0.000 2.168 2 K HA 0.486 4.806 4.320 -0.000 0.000 0.258 2 K C 0.794 177.397 176.600 0.005 0.000 1.010 2 K CA -0.087 56.206 56.287 0.009 0.000 0.929 2 K CB 0.988 33.500 32.500 0.020 0.000 0.998 2 K HN 0.229 nan 8.250 nan 0.000 0.479 3 T N 0.142 114.697 114.554 0.002 0.000 3.038 3 T HA -0.023 4.327 4.350 -0.000 0.000 0.244 3 T C 0.469 175.171 174.700 0.003 0.000 1.016 3 T CA 0.058 62.158 62.100 0.001 0.000 1.098 3 T CB 0.044 68.911 68.868 -0.003 0.000 0.954 3 T HN 0.418 nan 8.240 nan 0.000 0.469 4 N N 2.496 121.199 118.700 0.005 0.000 2.438 4 N HA 0.081 4.821 4.740 -0.000 0.000 0.267 4 N C -2.131 173.383 175.510 0.006 0.000 1.222 4 N CA -1.498 51.556 53.050 0.007 0.000 0.930 4 N CB 1.638 40.131 38.487 0.010 0.000 1.083 4 N HN 0.066 nan 8.380 nan 0.000 0.476 5 P HA -0.024 nan 4.420 nan 0.000 0.219 5 P C 1.037 178.337 177.300 0.001 0.000 1.150 5 P CA 1.053 64.155 63.100 0.002 0.000 0.814 5 P CB 0.400 32.101 31.700 0.001 0.000 0.787 6 R N -0.692 119.809 120.500 0.002 0.000 2.062 6 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 6 R C 2.200 178.499 176.300 -0.002 0.000 1.136 6 R CA 1.057 57.157 56.100 -0.001 0.000 0.948 6 R CB -1.613 28.688 30.300 0.002 0.000 0.845 6 R HN 0.177 nan 8.270 nan 0.000 0.430 7 L N 1.097 122.323 121.223 0.006 0.000 2.079 7 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 7 L C 2.394 179.269 176.870 0.008 0.000 1.081 7 L CA 1.805 56.652 54.840 0.011 0.000 0.752 7 L CB -0.627 41.450 42.059 0.030 0.000 0.896 7 L HN 0.049 nan 8.230 nan 0.000 0.433 8 S N -1.386 114.318 115.700 0.008 0.000 2.356 8 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 8 S C 2.063 176.661 174.600 -0.003 0.000 1.032 8 S CA 1.609 59.813 58.200 0.006 0.000 1.005 8 S CB -0.350 62.853 63.200 0.005 0.000 0.867 8 S HN 0.685 nan 8.310 nan 0.000 0.449 9 S N 1.600 117.296 115.700 -0.007 0.000 2.368 9 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 9 S C 1.735 176.319 174.600 -0.026 0.000 1.029 9 S CA 1.153 59.344 58.200 -0.015 0.000 0.988 9 S CB -0.603 62.588 63.200 -0.015 0.000 0.838 9 S HN 0.490 nan 8.310 nan 0.000 0.462 10 L N 2.303 123.508 121.223 -0.029 0.000 2.013 10 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 10 L C 1.891 178.732 176.870 -0.048 0.000 1.073 10 L CA 1.671 56.482 54.840 -0.048 0.000 0.753 10 L CB -0.733 41.298 42.059 -0.046 0.000 0.890 10 L HN 0.291 nan 8.230 nan 0.000 0.432 11 I N -0.361 120.193 120.570 -0.026 0.000 2.208 11 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 11 I C 2.552 178.662 176.117 -0.012 0.000 1.097 11 I CA 1.254 62.544 61.300 -0.015 0.000 1.363 11 I CB -0.598 37.402 38.000 -0.000 0.000 1.051 11 I HN 0.415 nan 8.210 nan 0.000 0.413 12 A N 0.223 123.035 122.820 -0.013 0.000 1.969 12 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 12 A C 1.914 179.486 177.584 -0.020 0.000 1.169 12 A CA 1.754 53.785 52.037 -0.010 0.000 0.635 12 A CB -0.433 18.562 19.000 -0.009 0.000 0.810 12 A HN 0.335 nan 8.150 nan 0.000 0.445 13 D N 0.131 120.507 120.400 -0.040 0.000 2.123 13 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 13 D C 1.915 178.167 176.300 -0.080 0.000 0.976 13 D CA 0.830 54.792 54.000 -0.062 0.000 0.831 13 D CB -0.358 40.391 40.800 -0.086 0.000 0.974 13 D HN 0.424 nan 8.370 nan 0.000 0.469 14 L N 0.635 121.809 121.223 -0.083 0.000 2.127 14 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 14 L C 2.348 179.244 176.870 0.043 0.000 1.089 14 L CA 1.238 56.041 54.840 -0.062 0.000 0.757 14 L CB -0.159 41.892 42.059 -0.013 0.000 0.899 14 L HN -0.010 nan 8.230 nan 0.000 0.434 15 K N -0.989 119.429 120.400 0.030 0.000 2.007 15 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 15 K C 2.360 178.988 176.600 0.046 0.000 1.047 15 K CA 1.405 57.721 56.287 0.048 0.000 0.937 15 K CB -0.305 32.212 32.500 0.028 0.000 0.718 15 K HN 0.041 nan 8.250 nan 0.000 0.438 16 S N 0.521 116.234 115.700 0.021 0.000 2.402 16 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 16 S C 1.916 176.538 174.600 0.038 0.000 1.030 16 S CA 1.420 59.632 58.200 0.019 0.000 1.003 16 S CB -0.176 63.024 63.200 -0.000 0.000 0.813 16 S HN 0.412 nan 8.310 nan 0.000 0.477 17 A N 0.489 123.337 122.820 0.047 0.000 1.930 17 A HA 0.430 4.750 4.320 -0.000 0.000 0.215 17 A C 2.309 180.012 177.584 0.199 0.000 1.176 17 A CA 1.310 53.408 52.037 0.103 0.000 0.632 17 A CB -0.963 18.059 19.000 0.036 0.000 0.819 17 A HN 0.642 nan 8.150 nan 0.000 0.445 18 A N -0.301 122.645 122.820 0.209 0.000 2.066 18 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 18 A C 2.193 179.832 177.584 0.092 0.000 1.157 18 A CA 1.210 53.352 52.037 0.176 0.000 0.670 18 A CB -0.273 18.824 19.000 0.163 0.000 0.804 18 A HN 0.538 nan 8.150 nan 0.000 0.453 19 R N -0.684 119.860 120.500 0.074 0.000 2.052 19 R HA 0.038 4.378 4.340 -0.000 0.000 0.224 19 R C 2.498 178.823 176.300 0.043 0.000 1.149 19 R CA 1.331 57.458 56.100 0.046 0.000 0.962 19 R CB -0.427 29.895 30.300 0.036 0.000 0.856 19 R HN 0.431 nan 8.270 nan 0.000 0.433 20 S N 0.837 116.565 115.700 0.047 0.000 2.380 20 S HA -0.059 4.411 4.470 -0.000 0.000 0.213 20 S C 1.036 175.665 174.600 0.049 0.000 1.037 20 S CA 0.912 59.137 58.200 0.041 0.000 1.034 20 S CB -0.193 63.030 63.200 0.039 0.000 1.022 20 S HN 0.212 nan 8.310 nan 0.000 0.418 21 S N 0.572 116.314 115.700 0.071 0.000 2.598 21 S HA 0.301 4.771 4.470 -0.000 0.000 0.256 21 S C 1.443 176.079 174.600 0.060 0.000 1.350 21 S CA 0.026 58.272 58.200 0.076 0.000 0.984 21 S CB 0.315 63.589 63.200 0.122 0.000 0.930 21 S HN 0.590 nan 8.310 nan 0.000 0.577 22 G N 0.038 108.861 108.800 0.038 0.000 2.956 22 G HA2 0.308 4.268 3.960 -0.000 0.000 0.207 22 G HA3 0.308 4.268 3.960 -0.000 0.000 0.207 22 G C 0.653 175.543 174.900 -0.018 0.000 1.162 22 G CA -0.009 45.095 45.100 0.008 0.000 0.796 22 G HN 0.848 nan 8.290 nan 0.000 0.527 23 G N -0.883 107.918 108.800 0.001 0.000 2.464 23 G HA2 0.399 4.359 3.960 -0.000 0.000 0.231 23 G HA3 0.399 4.359 3.960 -0.000 0.000 0.231 23 G C 0.808 175.647 174.900 -0.102 0.000 1.267 23 G CA 0.374 45.415 45.100 -0.098 0.000 0.863 23 G HN 0.549 nan 8.290 nan 0.000 0.559 24 A N 1.058 123.757 122.820 -0.202 0.000 2.140 24 A HA 0.296 4.616 4.320 -0.000 0.000 0.199 24 A C 2.219 179.698 177.584 -0.175 0.000 1.416 24 A CA 1.129 53.085 52.037 -0.136 0.000 1.018 24 A CB -0.070 18.857 19.000 -0.121 0.000 1.117 24 A HN 1.238 nan 8.150 nan 0.000 0.480 25 V N -3.044 116.654 119.914 -0.361 0.000 2.307 25 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 25 V C 2.174 178.187 176.094 -0.135 0.000 1.045 25 V CA 1.597 63.678 62.300 -0.366 0.000 1.024 25 V CB -1.785 29.623 31.823 -0.692 0.000 0.651 25 V HN 0.676 nan 8.190 nan 0.000 0.449 26 W N 1.578 122.867 121.300 -0.018 0.000 2.321 26 W HA -0.033 4.627 4.660 -0.000 0.000 0.306 26 W C 2.713 179.218 176.519 -0.023 0.000 1.217 26 W CA 0.650 57.984 57.345 -0.019 0.000 1.257 26 W CB -0.817 28.636 29.460 -0.012 0.000 1.145 26 W HN 0.372 nan 8.180 nan 0.000 0.509 27 G N -0.225 108.686 108.800 0.186 0.000 2.408 27 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 27 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 27 G C 0.867 175.801 174.900 0.057 0.000 1.150 27 G CA 1.488 46.646 45.100 0.097 0.000 0.776 27 G HN 0.193 nan 8.290 nan 0.000 0.542 28 D N -0.287 120.132 120.400 0.032 0.000 2.117 28 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 28 D C 2.663 178.974 176.300 0.018 0.000 0.982 28 D CA 0.683 54.686 54.000 0.005 0.000 0.828 28 D CB 0.030 40.812 40.800 -0.030 0.000 0.967 28 D HN 0.134 nan 8.370 nan 0.000 0.464 29 V N 0.467 120.417 119.914 0.061 0.000 2.515 29 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 29 V C 2.370 178.475 176.094 0.017 0.000 1.058 29 V CA 1.533 63.865 62.300 0.054 0.000 1.064 29 V CB -0.634 31.284 31.823 0.157 0.000 0.675 29 V HN 0.258 nan 8.190 nan 0.000 0.461 30 A N -0.173 122.677 122.820 0.050 0.000 1.902 30 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 30 A C 2.181 179.767 177.584 0.004 0.000 1.181 30 A CA 1.812 53.863 52.037 0.023 0.000 0.623 30 A CB -0.400 18.626 19.000 0.044 0.000 0.818 30 A HN 0.603 nan 8.150 nan 0.000 0.443 31 E N -1.023 119.182 120.200 0.008 0.000 2.106 31 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 31 E C 2.271 178.868 176.600 -0.006 0.000 0.984 31 E CA 1.084 57.487 56.400 0.005 0.000 0.806 31 E CB -0.090 29.614 29.700 0.007 0.000 0.750 31 E HN 0.426 nan 8.360 nan 0.000 0.458 32 R N 1.309 121.788 120.500 -0.035 0.000 2.115 32 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 32 R C 1.907 178.109 176.300 -0.162 0.000 1.111 32 R CA 1.146 57.207 56.100 -0.066 0.000 0.976 32 R CB -0.555 29.693 30.300 -0.086 0.000 0.870 32 R HN 0.185 nan 8.270 nan 0.000 0.445 33 L N 0.118 121.211 121.223 -0.216 0.000 2.156 33 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 33 L C 2.066 178.978 176.870 0.071 0.000 1.095 33 L CA 1.371 56.018 54.840 -0.321 0.000 0.770 33 L CB -0.409 41.542 42.059 -0.181 0.000 0.914 33 L HN 0.298 nan 8.230 nan 0.000 0.439 34 E N 0.119 120.352 120.200 0.056 0.000 2.268 34 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 34 E C 0.578 177.251 176.600 0.122 0.000 0.995 34 E CA 0.530 56.980 56.400 0.084 0.000 0.836 34 E CB 0.223 29.949 29.700 0.043 0.000 0.763 34 E HN 0.409 nan 8.360 nan 0.000 0.491 35 K N 1.116 121.610 120.400 0.157 0.000 2.138 35 K HA 0.143 4.463 4.320 -0.000 0.000 0.251 35 K C -2.508 174.190 176.600 0.165 0.000 1.015 35 K CA -1.875 54.498 56.287 0.143 0.000 0.917 35 K CB 0.116 32.687 32.500 0.119 0.000 1.021 35 K HN -0.209 nan 8.250 nan 0.000 0.485 36 P HA -0.088 nan 4.420 nan 0.000 0.263 36 P C 0.056 177.201 177.300 -0.258 0.000 1.168 36 P CA 0.571 63.630 63.100 -0.069 0.000 0.759 36 P CB 0.407 32.086 31.700 -0.035 0.000 0.782 37 R N 3.191 123.435 120.500 -0.427 0.000 2.133 37 R HA -0.260 4.080 4.340 -0.000 0.000 0.247 37 R C 2.268 178.358 176.300 -0.349 0.000 1.151 37 R CA 2.050 57.753 56.100 -0.661 0.000 0.971 37 R CB -0.344 29.753 30.300 -0.338 0.000 0.866 37 R HN 0.576 nan 8.270 nan 0.000 0.447 38 R N 0.119 120.520 120.500 -0.166 0.000 2.152 38 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 38 R C 1.843 178.132 176.300 -0.018 0.000 1.117 38 R CA 1.844 57.902 56.100 -0.071 0.000 0.981 38 R CB -0.692 29.581 30.300 -0.044 0.000 0.870 38 R HN 0.221 nan 8.270 nan 0.000 0.451 39 T N -2.500 112.061 114.554 0.011 0.000 3.081 39 T HA 0.020 4.370 4.350 -0.000 0.000 0.255 39 T C 0.609 175.412 174.700 0.172 0.000 1.113 39 T CA -0.164 61.987 62.100 0.084 0.000 1.082 39 T CB -0.445 68.481 68.868 0.098 0.000 0.939 39 T HN 0.359 nan 8.240 nan 0.000 0.506 40 H N 1.361 120.427 119.070 -0.008 0.000 2.836 40 H HA 0.445 5.001 4.556 -0.000 0.000 0.368 40 H C 0.697 176.018 175.328 -0.012 0.000 1.164 40 H CA -0.447 55.594 56.048 -0.011 0.000 1.425 40 H CB 0.504 30.257 29.762 -0.015 0.000 1.414 40 H HN 0.453 nan 8.280 nan 0.000 0.614 41 A N 2.200 125.071 122.820 0.085 0.000 2.388 41 A HA 0.170 4.490 4.320 -0.000 0.000 0.257 41 A C -0.137 177.466 177.584 0.031 0.000 1.095 41 A CA -0.378 51.682 52.037 0.037 0.000 0.791 41 A CB 0.248 19.249 19.000 0.002 0.000 1.029 41 A HN 0.818 nan 8.150 nan 0.000 0.489 42 E N 1.372 121.587 120.200 0.025 0.000 2.460 42 E HA 0.424 4.774 4.350 -0.000 0.000 0.249 42 E C -1.473 175.140 176.600 0.022 0.000 0.962 42 E CA -0.385 56.027 56.400 0.019 0.000 0.787 42 E CB 1.744 31.457 29.700 0.023 0.000 1.341 42 E HN 0.390 nan 8.360 nan 0.000 0.407 43 V N 2.366 122.291 119.914 0.018 0.000 2.513 43 V HA 0.371 4.491 4.120 -0.000 0.000 0.299 43 V C 0.230 176.350 176.094 0.042 0.000 1.035 43 V CA -1.063 61.257 62.300 0.034 0.000 0.889 43 V CB 1.665 33.511 31.823 0.039 0.000 0.988 43 V HN 0.559 nan 8.190 nan 0.000 0.440 44 N N 2.041 120.769 118.700 0.046 0.000 2.482 44 N HA 0.469 5.209 4.740 -0.000 0.000 0.279 44 N C 1.053 176.594 175.510 0.052 0.000 1.182 44 N CA -0.645 52.433 53.050 0.047 0.000 0.969 44 N CB 2.093 40.602 38.487 0.037 0.000 1.201 44 N HN 0.517 nan 8.380 nan 0.000 0.523 45 L N 0.521 121.775 121.223 0.051 0.000 2.131 45 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 45 L C 2.310 179.197 176.870 0.027 0.000 1.092 45 L CA 1.269 56.137 54.840 0.047 0.000 0.759 45 L CB -0.757 41.327 42.059 0.042 0.000 0.903 45 L HN 0.685 nan 8.230 nan 0.000 0.435 46 G N -0.204 108.606 108.800 0.017 0.000 2.450 46 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 46 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 46 G C 1.824 176.710 174.900 -0.023 0.000 1.130 46 G CA 0.670 45.767 45.100 -0.006 0.000 0.760 46 G HN 0.288 nan 8.290 nan 0.000 0.557 47 R N -0.220 120.290 120.500 0.017 0.000 2.075 47 R HA 0.163 4.503 4.340 -0.000 0.000 0.226 47 R C 2.594 178.932 176.300 0.065 0.000 1.114 47 R CA 0.563 56.692 56.100 0.048 0.000 0.972 47 R CB -0.227 30.150 30.300 0.129 0.000 0.869 47 R HN 0.404 nan 8.270 nan 0.000 0.437 48 I N 0.945 121.557 120.570 0.071 0.000 2.208 48 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 48 I C 2.306 178.447 176.117 0.039 0.000 1.097 48 I CA 1.422 62.770 61.300 0.081 0.000 1.363 48 I CB -0.295 37.754 38.000 0.081 0.000 1.051 48 I HN 0.239 nan 8.210 nan 0.000 0.413 49 E N 1.443 121.643 120.200 0.000 0.000 2.150 49 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 49 E C 2.227 178.774 176.600 -0.088 0.000 0.985 49 E CA 1.290 57.673 56.400 -0.028 0.000 0.814 49 E CB -0.174 29.508 29.700 -0.030 0.000 0.752 49 E HN 0.270 nan 8.360 nan 0.000 0.466 50 R N -1.394 118.992 120.500 -0.191 0.000 2.161 50 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 50 R C 0.756 176.771 176.300 -0.476 0.000 1.055 50 R CA 1.028 56.877 56.100 -0.418 0.000 0.996 50 R CB 0.080 29.955 30.300 -0.709 0.000 0.901 50 R HN 0.329 nan 8.270 nan 0.000 0.456 51 Y N -1.392 118.917 120.300 0.015 0.000 2.563 51 Y HA 0.440 4.990 4.550 -0.000 0.000 0.250 51 Y C 0.368 176.278 175.900 0.016 0.000 1.126 51 Y CA -0.560 57.548 58.100 0.013 0.000 1.231 51 Y CB 0.962 39.428 38.460 0.011 0.000 1.288 51 Y HN 0.023 nan 8.280 nan 0.000 0.537 52 A N 1.393 124.287 122.820 0.124 0.000 2.252 52 A HA 0.729 5.049 4.320 -0.000 0.000 0.305 52 A C -0.343 177.280 177.584 0.066 0.000 1.097 52 A CA -0.423 51.671 52.037 0.095 0.000 0.849 52 A CB 0.661 19.709 19.000 0.079 0.000 1.142 52 A HN 0.350 nan 8.150 nan 0.000 0.499 53 Q N 0.206 120.041 119.800 0.059 0.000 2.340 53 Q HA 0.509 4.849 4.340 -0.000 0.000 0.276 53 Q C -1.255 174.770 176.000 0.041 0.000 1.048 53 Q CA -0.762 55.068 55.803 0.045 0.000 0.832 53 Q CB 1.412 30.178 28.738 0.047 0.000 1.373 53 Q HN 0.681 nan 8.270 nan 0.000 0.409 54 E N 1.361 121.579 120.200 0.030 0.000 2.437 54 E HA -0.088 4.262 4.350 -0.000 0.000 0.263 54 E C -0.430 176.182 176.600 0.021 0.000 1.030 54 E CA 0.691 57.105 56.400 0.023 0.000 0.934 54 E CB 0.270 29.978 29.700 0.014 0.000 0.943 54 E HN 0.684 nan 8.360 nan 0.000 0.444 55 D N 1.113 121.523 120.400 0.016 0.000 3.079 55 D HA -0.199 4.441 4.640 -0.000 0.000 0.214 55 D C -0.330 175.981 176.300 0.020 0.000 1.145 55 D CA 1.236 55.236 54.000 0.000 0.000 0.958 55 D CB -0.625 40.158 40.800 -0.027 0.000 1.117 55 D HN 0.560 nan 8.370 nan 0.000 0.416 56 E N 0.710 120.941 120.200 0.051 0.000 2.220 56 E HA 0.271 4.621 4.350 -0.000 0.000 0.256 56 E C -0.856 175.791 176.600 0.078 0.000 0.881 56 E CA -0.328 56.122 56.400 0.083 0.000 0.766 56 E CB 0.963 30.712 29.700 0.082 0.000 1.187 56 E HN -0.173 nan 8.360 nan 0.000 0.419 57 T N 3.094 117.703 114.554 0.092 0.000 2.817 57 T HA 0.069 4.419 4.350 -0.000 0.000 0.295 57 T C 0.115 174.872 174.700 0.095 0.000 0.958 57 T CA -0.216 61.944 62.100 0.101 0.000 1.157 57 T CB 0.541 69.488 68.868 0.131 0.000 0.898 57 T HN 0.215 nan 8.240 nan 0.000 0.536 58 V N 5.267 125.241 119.914 0.100 0.000 2.488 58 V HA 0.189 4.309 4.120 -0.000 0.000 0.277 58 V C 0.318 176.477 176.094 0.108 0.000 1.046 58 V CA -0.386 61.970 62.300 0.093 0.000 0.986 58 V CB 1.155 33.037 31.823 0.099 0.000 0.989 58 V HN 0.637 nan 8.190 nan 0.000 0.475 59 V N 6.314 126.280 119.914 0.086 0.000 2.350 59 V HA 0.328 4.448 4.120 -0.000 0.000 0.285 59 V C -0.105 176.023 176.094 0.056 0.000 1.014 59 V CA -0.517 61.845 62.300 0.103 0.000 0.831 59 V CB 1.852 33.755 31.823 0.134 0.000 1.000 59 V HN 0.605 nan 8.190 nan 0.000 0.433 60 V N 8.474 128.405 119.914 0.028 0.000 2.348 60 V HA 0.305 4.425 4.120 -0.000 0.000 0.270 60 V C -1.592 174.477 176.094 -0.042 0.000 1.037 60 V CA -1.441 60.848 62.300 -0.018 0.000 0.872 60 V CB 1.809 33.596 31.823 -0.060 0.000 1.002 60 V HN 0.754 nan 8.190 nan 0.000 0.464 61 P HA 0.256 nan 4.420 nan 0.000 0.228 61 P C 0.430 177.654 177.300 -0.125 0.000 1.748 61 P CA 0.629 63.684 63.100 -0.075 0.000 0.909 61 P CB 0.496 32.156 31.700 -0.065 0.000 1.882 62 G N -0.095 108.643 108.800 -0.104 0.000 2.725 62 G HA2 0.183 4.143 3.960 -0.000 0.000 0.098 62 G HA3 0.183 4.143 3.960 -0.000 0.000 0.098 62 G C -1.615 173.222 174.900 -0.105 0.000 1.188 62 G CA -0.397 44.662 45.100 -0.070 0.000 1.237 62 G HN 0.230 nan 8.290 nan 0.000 0.596 63 K N -0.112 120.239 120.400 -0.082 0.000 2.375 63 K HA 0.696 5.016 4.320 -0.000 0.000 0.249 63 K C -1.349 175.182 176.600 -0.115 0.000 0.942 63 K CA -0.579 55.627 56.287 -0.136 0.000 0.806 63 K CB 2.517 34.980 32.500 -0.062 0.000 1.227 63 K HN 0.268 nan 8.250 nan 0.000 0.430 64 V N 5.108 124.924 119.914 -0.163 0.000 2.398 64 V HA 0.395 4.515 4.120 -0.000 0.000 0.286 64 V C -0.170 175.963 176.094 0.066 0.000 1.026 64 V CA -0.800 61.486 62.300 -0.024 0.000 0.868 64 V CB 1.150 32.999 31.823 0.045 0.000 0.982 64 V HN 0.647 nan 8.190 nan 0.000 0.443 65 L N 3.113 124.374 121.223 0.064 0.000 2.334 65 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 65 L C 1.439 178.352 176.870 0.071 0.000 1.020 65 L CA -0.567 54.312 54.840 0.066 0.000 0.812 65 L CB 1.485 43.570 42.059 0.043 0.000 1.264 65 L HN 0.739 nan 8.230 nan 0.000 0.439 66 G N 0.402 109.240 108.800 0.063 0.000 3.210 66 G HA2 0.016 3.976 3.960 -0.000 0.000 0.220 66 G HA3 0.016 3.976 3.960 -0.000 0.000 0.220 66 G C 0.411 175.333 174.900 0.037 0.000 1.200 66 G CA -0.062 45.069 45.100 0.052 0.000 0.834 66 G HN 0.453 nan 8.290 nan 0.000 0.524 67 S N -0.171 115.549 115.700 0.034 0.000 2.584 67 S HA 0.642 5.112 4.470 -0.000 0.000 0.273 67 S C 0.800 175.414 174.600 0.022 0.000 1.311 67 S CA 0.518 58.733 58.200 0.025 0.000 1.034 67 S CB 1.163 64.377 63.200 0.022 0.000 0.939 67 S HN 1.268 nan 8.310 nan 0.000 0.513 68 G N 0.909 109.718 108.800 0.015 0.000 2.728 68 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.294 68 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.294 68 G C -1.152 173.753 174.900 0.009 0.000 1.342 68 G CA -0.570 44.535 45.100 0.010 0.000 0.866 68 G HN 0.908 nan 8.290 nan 0.000 0.534 69 V N 0.211 120.127 119.914 0.002 0.000 2.555 69 V HA 0.731 4.851 4.120 -0.000 0.000 0.302 69 V C -0.035 176.060 176.094 0.000 0.000 1.038 69 V CA -0.590 61.711 62.300 0.002 0.000 0.887 69 V CB 1.550 33.371 31.823 -0.003 0.000 0.991 69 V HN 1.160 nan 8.190 nan 0.000 0.434 70 L N 3.952 125.179 121.223 0.005 0.000 2.333 70 L HA 0.529 4.869 4.340 -0.000 0.000 0.280 70 L C 0.461 177.333 176.870 0.003 0.000 1.004 70 L CA 0.680 55.524 54.840 0.007 0.000 0.820 70 L CB 1.785 43.856 42.059 0.019 0.000 1.247 70 L HN 0.735 nan 8.230 nan 0.000 0.416 71 Q N 2.451 122.251 119.800 -0.000 0.000 2.511 71 Q HA 0.231 4.571 4.340 -0.000 0.000 0.236 71 Q C -0.176 175.825 176.000 0.001 0.000 0.893 71 Q CA -0.125 55.677 55.803 -0.002 0.000 0.947 71 Q CB 0.546 29.281 28.738 -0.005 0.000 1.110 71 Q HN 0.559 nan 8.270 nan 0.000 0.591 72 K N 2.314 122.716 120.400 0.003 0.000 2.527 72 K HA -0.075 4.245 4.320 -0.000 0.000 0.278 72 K C -0.299 176.307 176.600 0.011 0.000 0.981 72 K CA 0.329 56.620 56.287 0.008 0.000 1.009 72 K CB 0.217 32.724 32.500 0.012 0.000 0.895 72 K HN -0.004 nan 8.250 nan 0.000 0.493 73 D N 3.355 123.761 120.400 0.010 0.000 2.563 73 D HA 0.123 4.763 4.640 -0.000 0.000 0.222 73 D C -0.582 175.728 176.300 0.017 0.000 1.145 73 D CA -0.564 53.442 54.000 0.010 0.000 1.001 73 D CB -0.007 40.796 40.800 0.005 0.000 1.049 73 D HN 0.256 nan 8.370 nan 0.000 0.515 74 V N 0.041 119.970 119.914 0.025 0.000 2.994 74 V HA 0.697 4.817 4.120 -0.000 0.000 0.318 74 V C 0.365 176.486 176.094 0.044 0.000 1.085 74 V CA -0.824 61.499 62.300 0.038 0.000 0.998 74 V CB 1.726 33.579 31.823 0.050 0.000 1.063 74 V HN 0.214 nan 8.190 nan 0.000 0.447 75 T N 2.211 116.800 114.554 0.057 0.000 2.749 75 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 75 T C -0.355 174.409 174.700 0.107 0.000 0.970 75 T CA -0.199 61.942 62.100 0.069 0.000 0.980 75 T CB 1.101 70.009 68.868 0.067 0.000 0.924 75 T HN 0.658 nan 8.240 nan 0.000 0.456 76 V N 2.864 122.863 119.914 0.140 0.000 2.435 76 V HA 0.790 4.910 4.120 -0.000 0.000 0.290 76 V C 0.056 176.333 176.094 0.304 0.000 1.030 76 V CA -0.924 61.505 62.300 0.215 0.000 0.881 76 V CB 1.488 33.476 31.823 0.275 0.000 0.983 76 V HN 1.025 nan 8.190 nan 0.000 0.445 77 A N 3.908 126.872 122.820 0.241 0.000 2.319 77 A HA 0.979 5.299 4.320 -0.000 0.000 0.310 77 A C -0.176 177.449 177.584 0.068 0.000 1.152 77 A CA -0.031 52.140 52.037 0.224 0.000 0.783 77 A CB 1.374 20.488 19.000 0.190 0.000 1.184 77 A HN 1.375 nan 8.150 nan 0.000 0.474 78 A N 1.568 124.322 122.820 -0.109 0.000 2.552 78 A HA 0.689 5.009 4.320 -0.000 0.000 0.288 78 A C 0.619 178.026 177.584 -0.294 0.000 1.193 78 A CA -0.060 51.768 52.037 -0.348 0.000 0.713 78 A CB 0.127 18.655 19.000 -0.787 0.000 1.305 78 A HN 1.080 nan 8.150 nan 0.000 0.424 79 V N 0.031 119.794 119.914 -0.251 0.000 2.453 79 V HA 0.075 4.195 4.120 -0.000 0.000 0.247 79 V C 0.634 176.635 176.094 -0.155 0.000 1.048 79 V CA 2.560 64.771 62.300 -0.148 0.000 1.049 79 V CB -0.632 31.134 31.823 -0.096 0.000 0.672 79 V HN 0.922 nan 8.190 nan 0.000 0.457 80 D N -2.767 117.453 120.400 -0.300 0.000 2.694 80 D HA 0.425 5.065 4.640 -0.000 0.000 0.260 80 D C -1.755 174.316 176.300 -0.383 0.000 1.250 80 D CA -0.562 53.324 54.000 -0.190 0.000 0.763 80 D CB 1.423 42.206 40.800 -0.030 0.000 1.311 80 D HN -0.068 nan 8.370 nan 0.000 0.420 81 F N 0.520 120.481 119.950 0.017 0.000 2.576 81 F HA 0.492 5.019 4.527 -0.000 0.000 0.313 81 F C 0.843 176.652 175.800 0.015 0.000 1.078 81 F CA -0.935 57.076 58.000 0.018 0.000 0.921 81 F CB 1.861 40.871 39.000 0.016 0.000 1.232 81 F HN 0.222 nan 8.300 nan 0.000 0.459 82 S N 0.312 116.133 115.700 0.202 0.000 2.596 82 S HA 0.339 4.809 4.470 -0.000 0.000 0.260 82 S C 1.290 175.960 174.600 0.117 0.000 1.336 82 S CA -0.163 58.110 58.200 0.121 0.000 0.993 82 S CB 1.003 64.253 63.200 0.084 0.000 0.923 82 S HN 0.964 nan 8.310 nan 0.000 0.567 83 G N 0.338 109.181 108.800 0.071 0.000 2.422 83 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 83 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 83 G C 1.227 176.147 174.900 0.034 0.000 1.146 83 G CA 1.148 46.275 45.100 0.046 0.000 0.769 83 G HN 0.734 nan 8.290 nan 0.000 0.547 84 T N 1.310 115.888 114.554 0.039 0.000 2.857 84 T HA 0.142 4.492 4.350 -0.000 0.000 0.266 84 T C 2.824 177.545 174.700 0.036 0.000 1.048 84 T CA 1.233 63.351 62.100 0.030 0.000 1.139 84 T CB -0.251 68.635 68.868 0.030 0.000 0.874 84 T HN 0.361 nan 8.240 nan 0.000 0.455 85 A N 1.629 124.490 122.820 0.068 0.000 1.858 85 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 85 A C 2.157 179.767 177.584 0.043 0.000 1.190 85 A CA 1.970 54.064 52.037 0.095 0.000 0.617 85 A CB -0.727 18.383 19.000 0.183 0.000 0.827 85 A HN 0.590 nan 8.150 nan 0.000 0.443 86 E N -0.985 119.216 120.200 0.001 0.000 2.209 86 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 86 E C 1.789 178.313 176.600 -0.125 0.000 0.993 86 E CA 1.574 57.860 56.400 -0.189 0.000 0.819 86 E CB -0.106 29.459 29.700 -0.224 0.000 0.745 86 E HN 0.576 nan 8.360 nan 0.000 0.477 87 T N 0.338 114.859 114.554 -0.055 0.000 2.809 87 T HA -0.033 4.317 4.350 -0.000 0.000 0.260 87 T C 1.595 176.275 174.700 -0.034 0.000 1.039 87 T CA 1.009 63.084 62.100 -0.042 0.000 1.141 87 T CB -0.006 68.849 68.868 -0.021 0.000 0.869 87 T HN 0.139 nan 8.240 nan 0.000 0.437 88 K N 0.695 121.085 120.400 -0.017 0.000 2.097 88 K HA 0.067 4.387 4.320 -0.000 0.000 0.206 88 K C 2.135 178.727 176.600 -0.014 0.000 1.049 88 K CA 1.002 57.285 56.287 -0.008 0.000 0.933 88 K CB -0.235 32.269 32.500 0.008 0.000 0.717 88 K HN 0.337 nan 8.250 nan 0.000 0.442 89 I N 1.317 121.872 120.570 -0.026 0.000 2.286 89 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 89 I C 1.379 177.466 176.117 -0.050 0.000 1.104 89 I CA 1.070 62.352 61.300 -0.030 0.000 1.397 89 I CB -0.172 37.804 38.000 -0.041 0.000 1.072 89 I HN 0.064 nan 8.210 nan 0.000 0.417 90 D N 0.615 120.968 120.400 -0.078 0.000 2.350 90 D HA -0.148 4.492 4.640 -0.000 0.000 0.216 90 D C 2.109 178.384 176.300 -0.043 0.000 0.968 90 D CA 0.815 54.772 54.000 -0.071 0.000 0.894 90 D CB -0.072 40.675 40.800 -0.089 0.000 0.909 90 D HN 0.483 nan 8.370 nan 0.000 0.520 91 Q N -0.318 119.463 119.800 -0.033 0.000 2.187 91 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 91 Q C 2.033 178.024 176.000 -0.016 0.000 0.957 91 Q CA 0.929 56.719 55.803 -0.022 0.000 0.857 91 Q CB 0.500 29.228 28.738 -0.016 0.000 0.929 91 Q HN 0.331 nan 8.270 nan 0.000 0.453 92 V N -5.466 114.439 119.914 -0.014 0.000 3.604 92 V HA 0.509 4.629 4.120 -0.000 0.000 0.277 92 V C 0.632 176.722 176.094 -0.007 0.000 1.399 92 V CA 0.466 62.761 62.300 -0.008 0.000 1.034 92 V CB 0.738 32.559 31.823 -0.003 0.000 0.824 92 V HN 0.212 nan 8.190 nan 0.000 0.439 93 G N -0.129 108.664 108.800 -0.012 0.000 3.008 93 G HA2 0.575 4.534 3.960 -0.000 0.000 0.148 93 G HA3 0.575 4.534 3.960 -0.000 0.000 0.148 93 G C -1.487 173.400 174.900 -0.022 0.000 1.184 93 G CA -0.051 45.045 45.100 -0.008 0.000 1.087 93 G HN 0.252 nan 8.290 nan 0.000 0.602 94 E N -0.442 119.746 120.200 -0.020 0.000 2.278 94 E HA 0.569 4.919 4.350 -0.000 0.000 0.272 94 E C -0.874 175.686 176.600 -0.067 0.000 0.890 94 E CA -0.823 55.551 56.400 -0.044 0.000 0.770 94 E CB 2.052 31.740 29.700 -0.020 0.000 1.212 94 E HN 0.700 nan 8.360 nan 0.000 0.415 95 A N 3.325 126.034 122.820 -0.185 0.000 2.289 95 A HA 0.604 4.923 4.320 -0.000 0.000 0.298 95 A C -0.786 176.650 177.584 -0.247 0.000 1.208 95 A CA -0.379 51.418 52.037 -0.399 0.000 0.845 95 A CB 0.842 19.311 19.000 -0.886 0.000 1.125 95 A HN 0.330 nan 8.150 nan 0.000 0.517 96 V N 2.243 122.178 119.914 0.037 0.000 2.876 96 V HA 0.524 4.644 4.120 -0.000 0.000 0.312 96 V C 0.527 176.802 176.094 0.302 0.000 1.085 96 V CA -0.327 62.051 62.300 0.129 0.000 0.945 96 V CB 2.316 34.200 31.823 0.101 0.000 1.017 96 V HN 1.130 nan 8.190 nan 0.000 0.428 97 S N 3.762 119.576 115.700 0.191 0.000 2.580 97 S HA 0.259 4.729 4.470 -0.000 0.000 0.274 97 S C 0.862 175.493 174.600 0.051 0.000 1.329 97 S CA -0.325 57.971 58.200 0.160 0.000 1.036 97 S CB 0.973 64.228 63.200 0.092 0.000 0.919 97 S HN 0.537 nan 8.310 nan 0.000 0.515 98 L N 2.482 123.703 121.223 -0.004 0.000 2.187 98 L HA -0.016 4.324 4.340 -0.000 0.000 0.213 98 L C 2.319 179.071 176.870 -0.197 0.000 1.100 98 L CA 1.784 56.560 54.840 -0.107 0.000 0.765 98 L CB -1.143 40.845 42.059 -0.118 0.000 0.904 98 L HN 0.828 nan 8.230 nan 0.000 0.437 99 E N -1.296 118.831 120.200 -0.123 0.000 2.150 99 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 99 E C 2.181 178.708 176.600 -0.122 0.000 0.985 99 E CA 0.904 57.224 56.400 -0.134 0.000 0.814 99 E CB -0.061 29.594 29.700 -0.075 0.000 0.752 99 E HN 0.581 nan 8.360 nan 0.000 0.466 100 Q N -0.264 119.492 119.800 -0.074 0.000 2.123 100 Q HA 0.085 4.425 4.340 -0.000 0.000 0.196 100 Q C 2.255 178.221 176.000 -0.056 0.000 0.958 100 Q CA 0.899 56.675 55.803 -0.045 0.000 0.841 100 Q CB -0.062 28.673 28.738 -0.005 0.000 0.915 100 Q HN 0.270 nan 8.270 nan 0.000 0.455 101 A N 1.550 124.328 122.820 -0.070 0.000 1.865 101 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 101 A C 2.066 179.562 177.584 -0.146 0.000 1.191 101 A CA 1.350 53.364 52.037 -0.038 0.000 0.623 101 A CB -0.842 18.156 19.000 -0.003 0.000 0.826 101 A HN 0.323 nan 8.150 nan 0.000 0.444 102 I N -0.685 119.603 120.570 -0.471 0.000 2.423 102 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 102 I C 2.544 178.545 176.117 -0.194 0.000 1.151 102 I CA 1.868 62.817 61.300 -0.585 0.000 1.421 102 I CB -0.275 37.333 38.000 -0.653 0.000 1.079 102 I HN 0.592 nan 8.210 nan 0.000 0.431 103 E N 1.022 121.152 120.200 -0.118 0.000 2.060 103 E HA -0.139 4.211 4.350 -0.000 0.000 0.189 103 E C 1.657 178.261 176.600 0.007 0.000 0.974 103 E CA 0.665 57.038 56.400 -0.045 0.000 0.808 103 E CB 0.176 29.850 29.700 -0.042 0.000 0.768 103 E HN 0.431 nan 8.360 nan 0.000 0.453 104 N N 1.098 119.811 118.700 0.022 0.000 2.494 104 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 104 N C 0.116 175.681 175.510 0.092 0.000 1.076 104 N CA 0.634 53.714 53.050 0.050 0.000 0.908 104 N CB 0.147 38.664 38.487 0.049 0.000 0.967 104 N HN 0.083 nan 8.380 nan 0.000 0.449 105 N N -0.247 118.537 118.700 0.139 0.000 2.732 105 N HA 0.121 4.861 4.740 -0.000 0.000 0.230 105 N C -2.437 173.284 175.510 0.352 0.000 1.487 105 N CA -1.151 52.031 53.050 0.220 0.000 0.765 105 N CB 0.840 39.485 38.487 0.262 0.000 1.384 105 N HN -0.155 nan 8.380 nan 0.000 0.530 106 P HA -0.024 nan 4.420 nan 0.000 0.230 106 P C 0.225 177.751 177.300 0.377 0.000 1.158 106 P CA 0.944 64.240 63.100 0.325 0.000 0.769 106 P CB 0.585 32.373 31.700 0.147 0.000 0.807 107 E N -0.349 119.989 120.200 0.230 0.000 2.478 107 E HA 0.223 4.573 4.350 -0.000 0.000 0.194 107 E C 1.250 177.836 176.600 -0.025 0.000 1.045 107 E CA 0.381 56.839 56.400 0.097 0.000 0.868 107 E CB -1.004 28.732 29.700 0.059 0.000 0.885 107 E HN 0.175 nan 8.360 nan 0.000 0.505 108 G N 1.750 110.562 108.800 0.019 0.000 2.372 108 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.290 108 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.290 108 G C 0.010 174.745 174.900 -0.274 0.000 0.965 108 G CA 0.584 45.449 45.100 -0.392 0.000 1.263 108 G HN 0.283 nan 8.290 nan 0.000 0.498 109 S N 0.453 116.103 115.700 -0.083 0.000 2.593 109 S HA 0.693 5.163 4.470 -0.000 0.000 0.297 109 S C 0.398 175.002 174.600 0.007 0.000 1.112 109 S CA -0.447 57.701 58.200 -0.087 0.000 1.043 109 S CB 1.376 64.578 63.200 0.004 0.000 1.054 109 S HN 0.846 nan 8.310 nan 0.000 0.516 110 H N -1.423 117.616 119.070 -0.051 0.000 2.677 110 H HA -0.120 4.436 4.556 -0.000 0.000 0.321 110 H C -0.501 174.810 175.328 -0.028 0.000 1.171 110 H CA 0.825 56.855 56.048 -0.029 0.000 1.139 110 H CB -1.671 28.088 29.762 -0.006 0.000 1.515 110 H HN 0.652 nan 8.280 nan 0.000 0.423 111 V N 0.739 120.643 119.914 -0.018 0.000 2.823 111 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 111 V C -0.296 175.772 176.094 -0.043 0.000 1.072 111 V CA -0.992 61.291 62.300 -0.029 0.000 0.937 111 V CB 2.668 34.412 31.823 -0.131 0.000 1.013 111 V HN 0.436 nan 8.190 nan 0.000 0.430 112 R N 4.322 124.817 120.500 -0.009 0.000 2.476 112 R HA 0.682 5.022 4.340 -0.000 0.000 0.305 112 R C -1.840 174.457 176.300 -0.005 0.000 0.965 112 R CA -0.358 55.736 56.100 -0.010 0.000 0.867 112 R CB 1.813 32.126 30.300 0.022 0.000 1.176 112 R HN 0.628 nan 8.270 nan 0.000 0.447 113 V N 6.227 126.123 119.914 -0.030 0.000 2.488 113 V HA 0.373 4.493 4.120 -0.000 0.000 0.277 113 V C 0.058 176.144 176.094 -0.014 0.000 1.046 113 V CA -0.284 62.003 62.300 -0.022 0.000 0.986 113 V CB 1.065 32.862 31.823 -0.042 0.000 0.989 113 V HN 0.607 nan 8.190 nan 0.000 0.475 114 I N 6.108 126.682 120.570 0.007 0.000 2.498 114 I HA 0.629 4.799 4.170 -0.000 0.000 0.290 114 I C 0.004 176.128 176.117 0.012 0.000 1.032 114 I CA -0.465 60.845 61.300 0.017 0.000 1.073 114 I CB 1.923 39.959 38.000 0.060 0.000 1.251 114 I HN 0.814 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.503 120.500 0.006 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.105 56.100 0.008 0.000 0.921 115 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535