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 2qbc_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 0.000 176.135 176.300 -0.274 0.000 1.140 1 M CA 0.000 55.101 55.300 -0.332 0.000 0.988 1 M CB 0.000 32.200 32.600 -0.667 0.000 1.302 2 R N 2.112 122.515 120.500 -0.161 0.000 3.953 2 R HA -0.126 4.214 4.340 0.000 0.000 0.340 2 R C -1.108 175.211 176.300 0.032 0.000 1.195 2 R CA 0.958 57.028 56.100 -0.049 0.000 0.929 2 R CB -1.939 28.348 30.300 -0.022 0.000 1.402 2 R HN 0.671 nan 8.270 nan 0.000 0.540 3 H N 2.073 121.144 119.070 0.002 0.000 3.125 3 H HA 0.031 4.587 4.556 0.000 0.000 0.310 3 H C 1.194 176.522 175.328 0.001 0.000 0.980 3 H CA 1.199 57.247 56.048 0.001 0.000 1.422 3 H CB 0.405 30.167 29.762 0.001 0.000 1.432 3 H HN 0.156 nan 8.280 nan 0.000 0.577 4 R N 0.753 121.327 120.500 0.124 0.000 4.000 4 R HA -0.210 4.130 4.340 0.000 0.000 0.362 4 R C -0.336 175.992 176.300 0.046 0.000 1.183 4 R CA 0.724 56.859 56.100 0.058 0.000 1.011 4 R CB -1.397 28.928 30.300 0.042 0.000 1.501 4 R HN 0.574 nan 8.270 nan 0.000 0.553 5 K N 1.413 121.844 120.400 0.051 0.000 2.285 5 K HA 0.231 4.551 4.320 0.000 0.000 0.286 5 K C 0.431 177.046 176.600 0.025 0.000 1.072 5 K CA 0.051 56.358 56.287 0.032 0.000 0.913 5 K CB 1.471 33.987 32.500 0.027 0.000 1.067 5 K HN 0.017 nan 8.250 nan 0.000 0.479 6 S N 2.170 117.880 115.700 0.017 0.000 2.632 6 S HA 0.697 5.167 4.470 0.000 0.000 0.271 6 S C -0.163 174.444 174.600 0.012 0.000 1.260 6 S CA 0.303 58.510 58.200 0.011 0.000 1.010 6 S CB 0.855 64.056 63.200 0.003 0.000 0.965 6 S HN 0.862 nan 8.310 nan 0.000 0.534 7 G N 2.389 111.195 108.800 0.010 0.000 2.906 7 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 7 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 7 G C -0.922 173.997 174.900 0.032 0.000 1.170 7 G CA -0.733 44.378 45.100 0.018 0.000 0.775 7 G HN 0.844 nan 8.290 nan 0.000 0.630 8 R N 1.034 121.564 120.500 0.050 0.000 2.664 8 R HA 0.641 4.981 4.340 0.000 0.000 0.286 8 R C 1.277 177.632 176.300 0.092 0.000 0.967 8 R CA -0.249 55.891 56.100 0.068 0.000 0.933 8 R CB 1.027 31.376 30.300 0.081 0.000 1.146 8 R HN 0.795 nan 8.270 nan 0.000 0.468 9 Q N 4.479 124.320 119.800 0.067 0.000 2.247 9 Q HA 0.109 4.449 4.340 0.000 0.000 0.211 9 Q C 0.608 176.632 176.000 0.040 0.000 0.861 9 Q CA -0.171 55.667 55.803 0.057 0.000 0.949 9 Q CB 0.453 29.212 28.738 0.036 0.000 1.115 9 Q HN 0.620 nan 8.270 nan 0.000 0.507 10 L N 0.516 121.765 121.223 0.044 0.000 3.516 10 L HA -0.413 3.927 4.340 0.000 0.000 0.053 10 L C -0.078 176.797 176.870 0.009 0.000 4.360 10 L CA 2.554 57.405 54.840 0.018 0.000 0.629 10 L CB -1.851 40.188 42.059 -0.034 0.000 3.504 10 L HN 0.802 nan 8.230 nan 0.000 0.750 11 N N -1.507 117.199 118.700 0.009 0.000 3.719 11 N HA 0.297 5.037 4.740 0.000 0.000 0.126 11 N C -0.694 174.835 175.510 0.031 0.000 1.099 11 N CA -0.087 52.972 53.050 0.014 0.000 2.167 11 N CB 0.448 38.939 38.487 0.006 0.000 1.595 11 N HN 0.396 nan 8.380 nan 0.000 0.734 12 R N 0.370 120.893 120.500 0.038 0.000 2.993 12 R HA 0.160 4.500 4.340 0.000 0.000 0.288 12 R C -1.426 174.898 176.300 0.041 0.000 0.982 12 R CA -0.751 55.377 56.100 0.046 0.000 0.832 12 R CB 0.126 30.521 30.300 0.159 0.000 1.340 12 R HN 0.376 nan 8.270 nan 0.000 0.516 13 N N -0.745 117.972 118.700 0.027 0.000 2.267 13 N HA 0.004 4.744 4.740 0.000 0.000 0.226 13 N C 0.043 175.582 175.510 0.047 0.000 1.314 13 N CA 0.279 53.344 53.050 0.026 0.000 0.887 13 N CB 0.334 38.826 38.487 0.008 0.000 1.120 13 N HN 0.384 nan 8.380 nan 0.000 0.440 14 S N -1.388 114.333 115.700 0.036 0.000 2.754 14 S HA 0.035 4.505 4.470 0.000 0.000 0.223 14 S C 1.039 175.665 174.600 0.043 0.000 0.951 14 S CA -0.008 58.217 58.200 0.041 0.000 0.954 14 S CB -0.899 62.321 63.200 0.033 0.000 0.780 14 S HN 0.619 nan 8.310 nan 0.000 0.509 15 S N -0.956 114.774 115.700 0.049 0.000 2.520 15 S HA 0.189 4.659 4.470 0.000 0.000 0.219 15 S C 1.316 175.965 174.600 0.082 0.000 1.028 15 S CA -0.185 58.044 58.200 0.048 0.000 0.921 15 S CB -0.228 62.990 63.200 0.030 0.000 0.844 15 S HN 0.795 nan 8.310 nan 0.000 0.495 16 H N 1.264 120.306 119.070 -0.046 0.000 2.287 16 H HA 0.173 4.729 4.556 0.000 0.000 0.309 16 H C 2.222 177.478 175.328 -0.121 0.000 1.059 16 H CA 0.675 56.676 56.048 -0.078 0.000 1.357 16 H CB 0.067 29.774 29.762 -0.091 0.000 1.409 16 H HN 0.269 nan 8.280 nan 0.000 0.515 17 R N 0.481 120.875 120.500 -0.177 0.000 2.103 17 R HA -0.131 4.209 4.340 0.000 0.000 0.242 17 R C 1.928 178.181 176.300 -0.078 0.000 1.142 17 R CA 0.980 56.867 56.100 -0.354 0.000 0.960 17 R CB -0.288 29.930 30.300 -0.137 0.000 0.858 17 R HN 0.423 nan 8.270 nan 0.000 0.439 18 Q N -0.025 119.793 119.800 0.031 0.000 2.319 18 Q HA 0.024 4.364 4.340 0.000 0.000 0.217 18 Q C 0.260 176.284 176.000 0.038 0.000 0.924 18 Q CA 0.488 56.336 55.803 0.074 0.000 0.964 18 Q CB 0.490 29.261 28.738 0.056 0.000 1.025 18 Q HN 0.406 nan 8.270 nan 0.000 0.465 19 A N -0.779 122.038 122.820 -0.005 0.000 1.485 19 A HA -0.050 4.270 4.320 0.000 0.000 0.211 19 A C 1.460 179.008 177.584 -0.060 0.000 1.759 19 A CA 0.538 52.566 52.037 -0.014 0.000 1.385 19 A CB -0.638 18.365 19.000 0.004 0.000 1.293 19 A HN 0.416 nan 8.150 nan 0.000 0.400 20 M N -0.926 118.540 119.600 -0.224 0.000 2.267 20 M HA 0.160 4.640 4.480 0.000 0.000 0.263 20 M C 1.537 177.744 176.300 -0.155 0.000 1.063 20 M CA 2.046 57.172 55.300 -0.290 0.000 1.090 20 M CB -0.775 31.447 32.600 -0.631 0.000 1.392 20 M HN 0.271 nan 8.290 nan 0.000 0.422 21 F N 0.090 119.978 119.950 -0.102 0.000 2.512 21 F HA 0.124 4.651 4.527 0.000 0.000 0.296 21 F C 2.760 178.536 175.800 -0.041 0.000 1.110 21 F CA 0.209 58.169 58.000 -0.066 0.000 1.446 21 F CB -0.063 38.901 39.000 -0.060 0.000 1.092 21 F HN 0.189 nan 8.300 nan 0.000 0.554 22 R N 0.687 121.272 120.500 0.141 0.000 2.093 22 R HA -0.075 4.265 4.340 0.000 0.000 0.224 22 R C 1.473 177.809 176.300 0.060 0.000 1.101 22 R CA 1.304 57.450 56.100 0.078 0.000 0.979 22 R CB -0.079 30.247 30.300 0.044 0.000 0.877 22 R HN 0.149 nan 8.270 nan 0.000 0.441 23 N N 0.254 118.981 118.700 0.045 0.000 2.467 23 N HA -0.104 4.636 4.740 0.000 0.000 0.184 23 N C 1.367 176.908 175.510 0.052 0.000 1.106 23 N CA 0.798 53.871 53.050 0.040 0.000 0.892 23 N CB 0.163 38.662 38.487 0.019 0.000 0.969 23 N HN 0.352 nan 8.380 nan 0.000 0.454 24 M N 0.105 119.749 119.600 0.073 0.000 2.557 24 M HA 0.190 4.670 4.480 0.000 0.000 0.262 24 M C 1.876 178.227 176.300 0.086 0.000 1.168 24 M CA 0.551 55.903 55.300 0.087 0.000 1.194 24 M CB 0.137 32.821 32.600 0.139 0.000 1.311 24 M HN 0.060 nan 8.290 nan 0.000 0.489 25 A N 0.231 123.102 122.820 0.085 0.000 1.902 25 A HA -0.025 4.295 4.320 0.000 0.000 0.217 25 A C 2.194 179.806 177.584 0.047 0.000 1.181 25 A CA 1.807 53.873 52.037 0.048 0.000 0.623 25 A CB -1.725 17.290 19.000 0.025 0.000 0.818 25 A HN 0.631 nan 8.150 nan 0.000 0.443 26 G N -1.384 107.448 108.800 0.053 0.000 2.471 26 G HA2 -0.096 3.864 3.960 0.000 0.000 0.219 26 G HA3 -0.096 3.864 3.960 0.000 0.000 0.219 26 G C 1.796 176.741 174.900 0.074 0.000 1.125 26 G CA 1.351 46.483 45.100 0.053 0.000 0.775 26 G HN 0.523 nan 8.290 nan 0.000 0.548 27 S N -0.389 115.368 115.700 0.094 0.000 2.406 27 S HA 0.096 4.566 4.470 0.000 0.000 0.224 27 S C 2.111 176.821 174.600 0.184 0.000 1.030 27 S CA 0.242 58.534 58.200 0.153 0.000 0.958 27 S CB -0.236 63.034 63.200 0.117 0.000 0.811 27 S HN 0.235 nan 8.310 nan 0.000 0.489 28 L N 1.780 123.073 121.223 0.116 0.000 2.265 28 L HA -0.007 4.333 4.340 0.000 0.000 0.215 28 L C 1.858 178.789 176.870 0.103 0.000 1.117 28 L CA 1.396 56.300 54.840 0.107 0.000 0.782 28 L CB -0.731 41.368 42.059 0.068 0.000 0.914 28 L HN 0.246 nan 8.230 nan 0.000 0.441 29 V N -0.128 119.833 119.914 0.079 0.000 2.649 29 V HA -0.125 3.995 4.120 0.000 0.000 0.248 29 V C 2.657 178.771 176.094 0.033 0.000 1.054 29 V CA 1.033 63.362 62.300 0.049 0.000 1.073 29 V CB -0.302 31.533 31.823 0.019 0.000 0.699 29 V HN 0.428 nan 8.190 nan 0.000 0.463 30 R N -0.419 120.103 120.500 0.037 0.000 2.066 30 R HA -0.120 4.220 4.340 0.000 0.000 0.232 30 R C 2.046 178.194 176.300 -0.254 0.000 1.131 30 R CA 1.831 57.865 56.100 -0.111 0.000 0.955 30 R CB -0.177 30.043 30.300 -0.133 0.000 0.851 30 R HN 0.627 nan 8.270 nan 0.000 0.432 31 H N -1.107 117.987 119.070 0.040 0.000 2.750 31 H HA 0.204 4.760 4.556 0.000 0.000 0.263 31 H C 0.093 175.453 175.328 0.052 0.000 0.964 31 H CA 0.198 56.272 56.048 0.044 0.000 1.205 31 H CB 0.627 30.419 29.762 0.050 0.000 1.454 31 H HN 0.181 nan 8.280 nan 0.000 0.503 32 E N -0.819 119.481 120.200 0.167 0.000 3.799 32 E HA -0.201 4.149 4.350 0.000 0.000 0.320 32 E C -0.666 176.014 176.600 0.134 0.000 0.760 32 E CA 1.040 57.517 56.400 0.129 0.000 1.153 32 E CB -1.860 27.904 29.700 0.107 0.000 1.589 32 E HN 0.472 nan 8.360 nan 0.000 0.448 33 I N -1.597 119.069 120.570 0.160 0.000 2.692 33 I HA 0.638 4.808 4.170 0.000 0.000 0.293 33 I C -0.607 175.605 176.117 0.158 0.000 1.200 33 I CA -1.024 60.374 61.300 0.163 0.000 1.036 33 I CB 1.657 39.748 38.000 0.151 0.000 1.258 33 I HN -0.002 nan 8.210 nan 0.000 0.421 34 I N 3.708 124.381 120.570 0.171 0.000 2.752 34 I HA 0.418 4.588 4.170 0.000 0.000 0.295 34 I C -1.046 175.054 176.117 -0.029 0.000 1.219 34 I CA -0.903 60.436 61.300 0.066 0.000 1.030 34 I CB 2.750 40.766 38.000 0.026 0.000 1.259 34 I HN 0.587 nan 8.210 nan 0.000 0.423 35 K N 2.712 122.987 120.400 -0.208 0.000 2.526 35 K HA 0.419 4.739 4.320 0.000 0.000 0.214 35 K C -0.255 176.198 176.600 -0.245 0.000 1.088 35 K CA -0.453 55.541 56.287 -0.488 0.000 1.058 35 K CB 0.954 33.014 32.500 -0.734 0.000 1.653 35 K HN 0.436 nan 8.250 nan 0.000 0.521 36 T N -0.018 114.451 114.554 -0.142 0.000 2.888 36 T HA 0.285 4.635 4.350 0.000 0.000 0.283 36 T C -0.142 174.524 174.700 -0.056 0.000 1.013 36 T CA -0.561 61.495 62.100 -0.074 0.000 0.938 36 T CB 0.612 69.468 68.868 -0.020 0.000 1.298 36 T HN 0.458 nan 8.240 nan 0.000 0.580 37 T N 2.496 117.037 114.554 -0.021 0.000 2.919 37 T HA 0.157 4.507 4.350 0.000 0.000 0.302 37 T C 1.509 176.217 174.700 0.013 0.000 1.031 37 T CA -0.252 61.844 62.100 -0.006 0.000 1.127 37 T CB 0.741 69.610 68.868 0.002 0.000 0.952 37 T HN 0.524 nan 8.240 nan 0.000 0.540 38 L N 4.886 126.119 121.223 0.017 0.000 1.978 38 L HA -0.059 4.281 4.340 0.000 0.000 0.218 38 L C -0.840 176.049 176.870 0.032 0.000 1.075 38 L CA 2.166 57.022 54.840 0.027 0.000 0.767 38 L CB -1.122 40.958 42.059 0.035 0.000 0.890 38 L HN 0.509 nan 8.230 nan 0.000 0.434 39 P HA -0.196 nan 4.420 nan 0.000 0.215 39 P C 1.183 178.534 177.300 0.084 0.000 1.157 39 P CA 1.771 64.900 63.100 0.049 0.000 0.868 39 P CB -0.117 31.610 31.700 0.046 0.000 0.788 40 K N -0.675 119.789 120.400 0.107 0.000 2.211 40 K HA -0.113 4.207 4.320 0.000 0.000 0.204 40 K C 2.007 178.711 176.600 0.173 0.000 1.047 40 K CA 1.536 57.951 56.287 0.213 0.000 0.935 40 K CB -0.547 32.038 32.500 0.142 0.000 0.728 40 K HN 0.111 nan 8.250 nan 0.000 0.452 41 A N 2.063 124.927 122.820 0.073 0.000 1.843 41 A HA -0.117 4.203 4.320 0.000 0.000 0.213 41 A C 1.759 179.333 177.584 -0.017 0.000 1.202 41 A CA 1.006 53.059 52.037 0.027 0.000 0.607 41 A CB -0.241 18.773 19.000 0.023 0.000 0.847 41 A HN 0.164 nan 8.150 nan 0.000 0.445 42 K N -0.112 120.283 120.400 -0.009 0.000 2.442 42 K HA -0.142 4.178 4.320 0.000 0.000 0.200 42 K C 1.497 178.054 176.600 -0.072 0.000 1.045 42 K CA 1.210 57.478 56.287 -0.031 0.000 0.937 42 K CB 0.008 32.501 32.500 -0.011 0.000 0.757 42 K HN 0.421 nan 8.250 nan 0.000 0.474 43 E N 0.671 120.814 120.200 -0.095 0.000 2.065 43 E HA -0.043 4.307 4.350 0.000 0.000 0.191 43 E C 1.909 178.244 176.600 -0.441 0.000 0.960 43 E CA 0.301 56.556 56.400 -0.242 0.000 0.824 43 E CB -0.262 29.334 29.700 -0.174 0.000 0.793 43 E HN 0.122 nan 8.360 nan 0.000 0.459 44 L N 2.265 123.245 121.223 -0.405 0.000 2.197 44 L HA -0.193 4.147 4.340 0.000 0.000 0.215 44 L C 2.355 179.095 176.870 -0.217 0.000 1.095 44 L CA 1.768 56.402 54.840 -0.344 0.000 0.764 44 L CB -0.473 41.532 42.059 -0.091 0.000 0.897 44 L HN 0.023 nan 8.230 nan 0.000 0.436 45 R N 0.773 121.177 120.500 -0.161 0.000 2.097 45 R HA -0.188 4.152 4.340 0.000 0.000 0.236 45 R C 1.341 177.560 176.300 -0.135 0.000 1.135 45 R CA 2.053 58.081 56.100 -0.120 0.000 0.934 45 R CB -0.328 29.912 30.300 -0.100 0.000 0.846 45 R HN 0.573 nan 8.270 nan 0.000 0.431 46 R N 0.473 120.877 120.500 -0.159 0.000 4.464 46 R HA 0.104 4.444 4.340 0.000 0.000 0.229 46 R C 0.263 176.467 176.300 -0.159 0.000 1.916 46 R CA -0.145 55.870 56.100 -0.141 0.000 1.601 46 R CB 0.480 30.705 30.300 -0.126 0.000 1.315 46 R HN 0.135 nan 8.270 nan 0.000 0.725 47 V N -1.262 118.561 119.914 -0.152 0.000 3.359 47 V HA -0.090 4.030 4.120 0.000 0.000 0.204 47 V C 1.828 177.876 176.094 -0.077 0.000 1.410 47 V CA 0.524 62.741 62.300 -0.138 0.000 1.303 47 V CB 0.400 32.093 31.823 -0.218 0.000 1.198 47 V HN 0.261 nan 8.190 nan 0.000 0.531 48 V N -0.437 119.436 119.914 -0.069 0.000 2.302 48 V HA -0.079 4.041 4.120 0.000 0.000 0.243 48 V C 2.179 178.269 176.094 -0.006 0.000 1.036 48 V CA 1.977 64.254 62.300 -0.038 0.000 1.020 48 V CB -1.130 30.674 31.823 -0.032 0.000 0.657 48 V HN 0.569 nan 8.190 nan 0.000 0.453 49 E N 1.280 121.493 120.200 0.021 0.000 2.108 49 E HA -0.242 4.108 4.350 0.000 0.000 0.203 49 E C 0.179 176.874 176.600 0.158 0.000 1.022 49 E CA 2.265 58.757 56.400 0.153 0.000 0.823 49 E CB -1.684 27.985 29.700 -0.052 0.000 0.744 49 E HN 0.533 nan 8.360 nan 0.000 0.456 50 P HA -0.139 nan 4.420 nan 0.000 0.215 50 P C 1.410 178.729 177.300 0.032 0.000 1.157 50 P CA 0.903 64.026 63.100 0.039 0.000 0.863 50 P CB 0.021 31.720 31.700 -0.001 0.000 0.787 51 L N -1.147 120.073 121.223 -0.004 0.000 2.042 51 L HA -0.169 4.171 4.340 0.000 0.000 0.210 51 L C 2.387 179.203 176.870 -0.090 0.000 1.076 51 L CA 1.731 56.544 54.840 -0.044 0.000 0.749 51 L CB -1.436 40.586 42.059 -0.061 0.000 0.893 51 L HN -0.025 nan 8.230 nan 0.000 0.432 52 I N -1.362 119.150 120.570 -0.097 0.000 2.252 52 I HA -0.273 3.897 4.170 0.000 0.000 0.245 52 I C 2.199 178.226 176.117 -0.151 0.000 1.102 52 I CA 1.280 62.448 61.300 -0.220 0.000 1.385 52 I CB -0.475 37.223 38.000 -0.504 0.000 1.064 52 I HN 0.236 nan 8.210 nan 0.000 0.414 53 T N 1.336 115.911 114.554 0.035 0.000 2.778 53 T HA -0.194 4.156 4.350 0.000 0.000 0.269 53 T C 1.754 176.503 174.700 0.082 0.000 1.050 53 T CA 1.326 63.505 62.100 0.132 0.000 1.137 53 T CB -0.251 68.728 68.868 0.186 0.000 0.860 53 T HN 0.200 nan 8.240 nan 0.000 0.468 54 L N 1.082 122.340 121.223 0.059 0.000 2.270 54 L HA 0.407 4.747 4.340 0.000 0.000 0.210 54 L C 2.418 179.395 176.870 0.179 0.000 1.104 54 L CA 1.166 56.069 54.840 0.106 0.000 0.804 54 L CB -0.870 41.243 42.059 0.090 0.000 0.937 54 L HN 0.155 nan 8.230 nan 0.000 0.450 55 A N -0.432 122.395 122.820 0.013 0.000 2.125 55 A HA -0.126 4.194 4.320 0.000 0.000 0.219 55 A C 2.125 179.860 177.584 0.252 0.000 1.156 55 A CA 1.077 53.084 52.037 -0.051 0.000 0.671 55 A CB -0.487 18.341 19.000 -0.288 0.000 0.794 55 A HN 0.396 nan 8.150 nan 0.000 0.459 56 K N 0.264 120.754 120.400 0.150 0.000 2.020 56 K HA -0.090 4.230 4.320 0.000 0.000 0.212 56 K C 0.461 177.154 176.600 0.155 0.000 1.050 56 K CA 1.340 57.705 56.287 0.130 0.000 0.929 56 K CB -0.997 31.562 32.500 0.099 0.000 0.714 56 K HN 0.443 nan 8.250 nan 0.000 0.443 57 T N 1.590 116.243 114.554 0.164 0.000 2.909 57 T HA 0.129 4.479 4.350 0.000 0.000 0.286 57 T C 0.354 175.057 174.700 0.006 0.000 1.002 57 T CA -0.669 61.481 62.100 0.084 0.000 1.074 57 T CB 1.809 70.711 68.868 0.057 0.000 0.984 57 T HN 0.063 nan 8.240 nan 0.000 0.495 58 D N 1.098 121.417 120.400 -0.136 0.000 2.311 58 D HA 0.425 5.065 4.640 0.000 0.000 0.278 58 D C -0.018 176.080 176.300 -0.337 0.000 1.189 58 D CA 0.758 54.520 54.000 -0.396 0.000 1.117 58 D CB 0.218 40.864 40.800 -0.255 0.000 1.168 58 D HN 0.817 nan 8.370 nan 0.000 0.509 59 S N -1.798 113.745 115.700 -0.261 0.000 3.099 59 S HA -0.151 4.319 4.470 0.000 0.000 0.855 59 S C -0.283 174.209 174.600 -0.181 0.000 1.015 59 S CA -0.034 58.063 58.200 -0.171 0.000 1.280 59 S CB -1.482 61.654 63.200 -0.107 0.000 0.907 59 S HN 0.381 nan 8.310 nan 0.000 0.246 60 V N 3.245 123.090 119.914 -0.115 0.000 2.085 60 V HA 0.501 4.621 4.120 0.000 0.000 0.282 60 V C 1.516 177.581 176.094 -0.047 0.000 1.787 60 V CA 1.233 63.483 62.300 -0.084 0.000 1.715 60 V CB -1.468 30.321 31.823 -0.057 0.000 1.501 60 V HN 1.515 nan 8.190 nan 0.000 0.506 61 A N 1.160 123.949 122.820 -0.051 0.000 1.649 61 A HA 0.090 4.410 4.320 0.000 0.000 0.176 61 A C 1.524 179.124 177.584 0.028 0.000 1.524 61 A CA 0.352 52.388 52.037 -0.002 0.000 1.448 61 A CB -0.123 18.874 19.000 -0.005 0.000 1.334 61 A HN 0.428 nan 8.150 nan 0.000 0.693 62 N N -0.171 118.532 118.700 0.005 0.000 2.513 62 N HA -0.148 4.592 4.740 0.000 0.000 0.187 62 N C 1.727 177.367 175.510 0.217 0.000 1.056 62 N CA 1.066 54.172 53.050 0.093 0.000 0.907 62 N CB 0.001 38.532 38.487 0.073 0.000 0.954 62 N HN 0.439 nan 8.380 nan 0.000 0.445 63 R N 1.303 121.822 120.500 0.032 0.000 2.066 63 R HA 0.126 4.466 4.340 0.000 0.000 0.224 63 R C 2.148 178.591 176.300 0.239 0.000 1.122 63 R CA 0.802 56.984 56.100 0.135 0.000 0.974 63 R CB 0.180 30.406 30.300 -0.123 0.000 0.871 63 R HN 0.076 nan 8.270 nan 0.000 0.435 64 R N 0.109 120.699 120.500 0.151 0.000 2.066 64 R HA -0.108 4.232 4.340 0.000 0.000 0.232 64 R C 2.159 178.594 176.300 0.224 0.000 1.131 64 R CA 1.385 57.607 56.100 0.203 0.000 0.955 64 R CB -0.668 29.712 30.300 0.133 0.000 0.851 64 R HN 0.172 nan 8.270 nan 0.000 0.432 65 L N 1.030 122.350 121.223 0.162 0.000 2.187 65 L HA -0.076 4.264 4.340 0.000 0.000 0.213 65 L C 2.067 179.028 176.870 0.152 0.000 1.100 65 L CA 1.690 56.608 54.840 0.130 0.000 0.765 65 L CB -0.495 41.626 42.059 0.104 0.000 0.904 65 L HN 0.126 nan 8.230 nan 0.000 0.437 66 A N -1.449 121.507 122.820 0.228 0.000 2.016 66 A HA -0.142 4.178 4.320 0.000 0.000 0.217 66 A C 2.084 179.809 177.584 0.235 0.000 1.162 66 A CA 1.121 53.287 52.037 0.215 0.000 0.662 66 A CB -0.891 18.297 19.000 0.314 0.000 0.812 66 A HN 0.494 nan 8.150 nan 0.000 0.450 67 F N 0.945 120.950 119.950 0.091 0.000 2.456 67 F HA 0.189 4.716 4.527 0.000 0.000 0.298 67 F C 2.242 178.070 175.800 0.046 0.000 1.104 67 F CA 0.105 58.143 58.000 0.064 0.000 1.435 67 F CB -0.613 38.426 39.000 0.065 0.000 1.078 67 F HN 0.262 nan 8.300 nan 0.000 0.546 68 A N 2.040 124.861 122.820 0.001 0.000 1.836 68 A HA -0.137 4.183 4.320 0.000 0.000 0.215 68 A C 1.257 178.772 177.584 -0.116 0.000 1.214 68 A CA 1.253 53.226 52.037 -0.107 0.000 0.636 68 A CB -0.911 18.081 19.000 -0.014 0.000 0.847 68 A HN 0.321 nan 8.150 nan 0.000 0.451 69 R N 0.394 120.875 120.500 -0.032 0.000 2.694 69 R HA 0.285 4.625 4.340 0.000 0.000 0.268 69 R C 0.129 176.421 176.300 -0.012 0.000 1.061 69 R CA 0.680 56.767 56.100 -0.021 0.000 1.133 69 R CB -1.415 28.887 30.300 0.003 0.000 1.020 69 R HN 1.164 nan 8.270 nan 0.000 0.475 70 T N -1.556 112.995 114.554 -0.006 0.000 2.781 70 T HA -0.174 4.176 4.350 0.000 0.000 0.476 70 T C 0.472 175.189 174.700 0.027 0.000 0.785 70 T CA 0.815 62.928 62.100 0.021 0.000 2.497 70 T CB -0.816 68.075 68.868 0.038 0.000 1.663 70 T HN 0.852 nan 8.240 nan 0.000 0.547 71 R N 0.736 121.212 120.500 -0.040 0.000 2.395 71 R HA 0.086 4.426 4.340 0.000 0.000 0.203 71 R C 0.510 176.933 176.300 0.205 0.000 1.076 71 R CA 0.487 56.518 56.100 -0.114 0.000 1.059 71 R CB -0.135 30.070 30.300 -0.159 0.000 0.860 71 R HN 0.738 nan 8.270 nan 0.000 0.476 72 D N -0.779 119.738 120.400 0.195 0.000 2.336 72 D HA 0.005 4.645 4.640 0.000 0.000 0.249 72 D C 0.202 176.642 176.300 0.233 0.000 1.213 72 D CA -0.024 54.093 54.000 0.194 0.000 0.870 72 D CB 0.760 41.624 40.800 0.107 0.000 1.076 72 D HN -0.032 nan 8.370 nan 0.000 0.483 73 N N 2.537 121.358 118.700 0.202 0.000 2.494 73 N HA -0.097 4.643 4.740 0.000 0.000 0.182 73 N C 1.226 176.747 175.510 0.018 0.000 1.076 73 N CA 0.411 53.478 53.050 0.028 0.000 0.908 73 N CB 0.219 38.610 38.487 -0.160 0.000 0.967 73 N HN 0.570 nan 8.380 nan 0.000 0.449 74 E N -0.310 119.914 120.200 0.041 0.000 2.299 74 E HA -0.062 4.288 4.350 0.000 0.000 0.193 74 E C 1.478 178.089 176.600 0.019 0.000 0.998 74 E CA 0.670 57.083 56.400 0.021 0.000 0.851 74 E CB 0.100 29.812 29.700 0.020 0.000 0.795 74 E HN 0.545 nan 8.360 nan 0.000 0.492 75 I N -1.647 118.942 120.570 0.033 0.000 3.035 75 I HA -0.011 4.159 4.170 0.000 0.000 0.271 75 I C 2.081 178.193 176.117 -0.010 0.000 1.190 75 I CA 0.249 61.556 61.300 0.012 0.000 1.472 75 I CB -0.250 37.763 38.000 0.020 0.000 1.116 75 I HN -0.015 nan 8.210 nan 0.000 0.443 76 V N -0.197 119.733 119.914 0.028 0.000 2.867 76 V HA 0.026 4.146 4.120 0.000 0.000 0.260 76 V C 2.507 178.639 176.094 0.064 0.000 1.099 76 V CA 1.421 63.737 62.300 0.027 0.000 1.122 76 V CB -1.498 30.411 31.823 0.142 0.000 0.708 76 V HN 0.460 nan 8.190 nan 0.000 0.490 77 A N 0.701 123.551 122.820 0.050 0.000 1.878 77 A HA 0.012 4.332 4.320 0.000 0.000 0.213 77 A C 2.215 179.818 177.584 0.032 0.000 1.192 77 A CA 1.430 53.506 52.037 0.065 0.000 0.619 77 A CB -0.553 18.466 19.000 0.032 0.000 0.837 77 A HN 0.494 nan 8.150 nan 0.000 0.446 78 K N -0.245 120.152 120.400 -0.004 0.000 2.152 78 K HA -0.024 4.296 4.320 0.000 0.000 0.206 78 K C 0.447 177.020 176.600 -0.046 0.000 1.048 78 K CA 0.752 57.027 56.287 -0.019 0.000 0.933 78 K CB -0.663 31.823 32.500 -0.023 0.000 0.721 78 K HN 0.453 nan 8.250 nan 0.000 0.447 79 L N -0.012 121.140 121.223 -0.119 0.000 2.456 79 L HA 0.109 4.449 4.340 0.000 0.000 0.257 79 L C 0.607 177.359 176.870 -0.196 0.000 1.162 79 L CA -0.032 54.630 54.840 -0.296 0.000 0.808 79 L CB 0.184 41.882 42.059 -0.601 0.000 1.136 79 L HN 0.227 nan 8.230 nan 0.000 0.466 80 F N -1.314 118.637 119.950 0.003 0.000 2.560 80 F HA -0.447 4.080 4.527 0.000 0.000 0.695 80 F C 1.577 177.369 175.800 -0.014 0.000 0.486 80 F CA 1.877 59.874 58.000 -0.005 0.000 0.722 80 F CB -1.521 37.477 39.000 -0.003 0.000 1.608 80 F HN 0.590 nan 8.300 nan 0.000 0.266 81 N N 0.351 119.164 118.700 0.189 0.000 2.119 81 N HA 0.047 4.787 4.740 0.000 0.000 0.190 81 N C 1.509 177.036 175.510 0.027 0.000 1.068 81 N CA 1.427 54.529 53.050 0.086 0.000 0.872 81 N CB -0.652 37.877 38.487 0.069 0.000 1.053 81 N HN 0.540 nan 8.380 nan 0.000 0.447 82 E N 0.142 120.345 120.200 0.006 0.000 1.969 82 E HA -0.087 4.263 4.350 0.000 0.000 0.204 82 E C 0.996 177.566 176.600 -0.049 0.000 0.982 82 E CA 1.103 57.489 56.400 -0.024 0.000 0.871 82 E CB -0.409 29.279 29.700 -0.021 0.000 0.815 82 E HN 0.322 nan 8.360 nan 0.000 0.527 83 L N -0.280 120.923 121.223 -0.033 0.000 2.949 83 L HA 0.247 4.587 4.340 0.000 0.000 0.263 83 L C 1.007 177.883 176.870 0.011 0.000 1.190 83 L CA 0.764 55.597 54.840 -0.011 0.000 1.022 83 L CB -0.770 41.362 42.059 0.123 0.000 1.313 83 L HN 0.171 nan 8.230 nan 0.000 0.413 84 G N 0.415 109.199 108.800 -0.026 0.000 2.695 84 G HA2 0.096 4.056 3.960 0.000 0.000 0.219 84 G HA3 0.096 4.056 3.960 0.000 0.000 0.219 84 G C -0.822 174.074 174.900 -0.007 0.000 1.295 84 G CA 0.294 45.401 45.100 0.012 0.000 0.882 84 G HN 0.391 nan 8.290 nan 0.000 0.570 85 P HA 0.028 nan 4.420 nan 0.000 0.226 85 P C 1.832 179.041 177.300 -0.150 0.000 1.153 85 P CA 0.372 63.442 63.100 -0.051 0.000 0.777 85 P CB 0.092 31.769 31.700 -0.038 0.000 0.794 86 R N -0.907 119.417 120.500 -0.294 0.000 2.153 86 R HA -0.142 4.198 4.340 0.000 0.000 0.252 86 R C 0.694 176.515 176.300 -0.799 0.000 1.158 86 R CA 1.406 57.127 56.100 -0.632 0.000 0.975 86 R CB -0.986 28.730 30.300 -0.974 0.000 0.871 86 R HN 0.350 nan 8.270 nan 0.000 0.450 87 F N -1.416 118.476 119.950 -0.097 0.000 2.805 87 F HA 0.383 4.910 4.527 0.000 0.000 0.317 87 F C 1.301 177.078 175.800 -0.039 0.000 1.146 87 F CA -0.333 57.620 58.000 -0.077 0.000 1.265 87 F CB 0.121 38.935 39.000 -0.310 0.000 0.992 87 F HN -0.143 nan 8.300 nan 0.000 0.511 88 A N 0.002 122.857 122.820 0.057 0.000 2.259 88 A HA -0.040 4.280 4.320 0.000 0.000 0.212 88 A C 1.808 179.441 177.584 0.082 0.000 1.178 88 A CA 1.739 53.813 52.037 0.061 0.000 0.734 88 A CB -0.585 18.429 19.000 0.023 0.000 0.774 88 A HN 0.368 nan 8.150 nan 0.000 0.481 89 S N -2.389 113.376 115.700 0.108 0.000 2.744 89 S HA 0.326 4.796 4.470 0.000 0.000 0.265 89 S C 0.462 175.152 174.600 0.150 0.000 1.065 89 S CA -0.467 57.794 58.200 0.103 0.000 1.191 89 S CB 0.001 63.239 63.200 0.064 0.000 1.150 89 S HN 0.355 nan 8.310 nan 0.000 0.646 90 R N 1.934 122.584 120.500 0.250 0.000 2.543 90 R HA 0.639 4.979 4.340 0.000 0.000 0.277 90 R C 1.237 177.698 176.300 0.269 0.000 1.074 90 R CA 0.707 57.000 56.100 0.321 0.000 1.076 90 R CB 0.370 31.036 30.300 0.609 0.000 0.993 90 R HN 0.261 nan 8.270 nan 0.000 0.459 91 A N 2.275 125.170 122.820 0.125 0.000 2.067 91 A HA 0.174 4.494 4.320 0.000 0.000 0.217 91 A C 1.331 178.862 177.584 -0.089 0.000 1.156 91 A CA 1.316 53.375 52.037 0.036 0.000 0.683 91 A CB -0.100 18.898 19.000 -0.003 0.000 0.808 91 A HN 0.912 nan 8.150 nan 0.000 0.455 92 G N -2.693 105.912 108.800 -0.326 0.000 3.246 92 G HA2 0.047 4.007 3.960 0.000 0.000 0.218 92 G HA3 0.047 4.007 3.960 0.000 0.000 0.218 92 G C 0.846 175.033 174.900 -1.188 0.000 0.978 92 G CA 0.143 44.626 45.100 -1.028 0.000 0.825 92 G HN 1.102 nan 8.290 nan 0.000 0.546 93 G N 1.097 109.574 108.800 -0.539 0.000 3.263 93 G HA2 0.335 4.295 3.960 0.000 0.000 0.246 93 G HA3 0.335 4.295 3.960 0.000 0.000 0.246 93 G C 0.863 175.622 174.900 -0.235 0.000 0.982 93 G CA 0.277 45.183 45.100 -0.323 0.000 1.897 93 G HN 0.399 nan 8.290 nan 0.000 0.624 94 Y N -0.114 120.018 120.300 -0.281 0.000 2.571 94 Y HA 0.111 4.661 4.550 0.000 0.000 0.294 94 Y C 1.747 177.466 175.900 -0.301 0.000 1.141 94 Y CA -0.186 57.570 58.100 -0.573 0.000 1.308 94 Y CB -0.441 37.374 38.460 -1.075 0.000 1.002 94 Y HN 0.212 nan 8.280 nan 0.000 0.551 95 T N 0.060 114.560 114.554 -0.089 0.000 2.912 95 T HA 0.671 5.021 4.350 0.000 0.000 0.288 95 T C -0.841 173.848 174.700 -0.017 0.000 1.030 95 T CA -0.732 61.346 62.100 -0.036 0.000 1.020 95 T CB 1.447 70.286 68.868 -0.048 0.000 1.056 95 T HN 0.077 nan 8.240 nan 0.000 0.480 96 R N 1.839 122.348 120.500 0.016 0.000 2.912 96 R HA 0.673 5.013 4.340 0.000 0.000 0.262 96 R C 0.240 176.562 176.300 0.037 0.000 1.057 96 R CA -0.477 55.637 56.100 0.024 0.000 0.981 96 R CB 0.836 31.159 30.300 0.038 0.000 1.201 96 R HN 0.580 nan 8.270 nan 0.000 0.484 97 I N -1.009 119.587 120.570 0.044 0.000 4.433 97 I HA 0.365 4.535 4.170 0.000 0.000 0.322 97 I C -0.436 175.746 176.117 0.107 0.000 1.284 97 I CA -0.209 61.129 61.300 0.064 0.000 1.269 97 I CB 0.001 38.024 38.000 0.038 0.000 1.219 97 I HN 0.238 nan 8.210 nan 0.000 0.436 98 L N 3.372 124.648 121.223 0.089 0.000 3.828 98 L HA -0.237 4.103 4.340 0.000 0.000 0.562 98 L C 0.366 177.330 176.870 0.157 0.000 1.083 98 L CA 0.912 55.816 54.840 0.107 0.000 0.849 98 L CB -2.205 39.913 42.059 0.097 0.000 1.134 98 L HN 0.595 nan 8.230 nan 0.000 0.757 99 K N 1.049 121.508 120.400 0.097 0.000 2.234 99 K HA 0.309 4.629 4.320 0.000 0.000 0.251 99 K C 1.096 177.755 176.600 0.098 0.000 1.011 99 K CA 0.391 56.730 56.287 0.086 0.000 0.889 99 K CB 0.691 33.224 32.500 0.055 0.000 1.011 99 K HN 0.813 nan 8.250 nan 0.000 0.505 100 C N -2.942 116.404 119.300 0.077 0.000 5.468 100 C HA 0.261 4.721 4.460 0.000 0.000 0.418 100 C C 1.066 176.082 174.990 0.043 0.000 1.014 100 C CA 0.007 59.058 59.018 0.055 0.000 2.406 100 C CB -1.155 26.659 27.740 0.124 0.000 2.716 100 C HN 1.098 nan 8.230 nan 0.000 0.410 101 G N 1.173 110.035 108.800 0.103 0.000 2.909 101 G HA2 0.146 4.106 3.960 0.000 0.000 0.385 101 G HA3 0.146 4.106 3.960 0.000 0.000 0.385 101 G C -0.422 174.724 174.900 0.410 0.000 1.436 101 G CA 0.661 45.905 45.100 0.241 0.000 0.949 101 G HN 1.854 nan 8.290 nan 0.000 0.556 102 F N -2.296 117.646 119.950 -0.013 0.000 2.155 102 F HA -0.082 4.445 4.527 0.000 0.000 0.483 102 F C 0.668 176.457 175.800 -0.017 0.000 1.244 102 F CA 0.970 58.964 58.000 -0.011 0.000 1.560 102 F CB -0.879 38.120 39.000 -0.002 0.000 2.469 102 F HN 0.950 nan 8.300 nan 0.000 0.732 103 R N 2.045 122.585 120.500 0.067 0.000 2.782 103 R HA 0.881 5.221 4.340 0.000 0.000 0.258 103 R C 1.053 177.363 176.300 0.017 0.000 1.055 103 R CA 0.034 56.153 56.100 0.031 0.000 1.065 103 R CB 1.480 31.776 30.300 -0.007 0.000 1.172 103 R HN 0.552 nan 8.270 nan 0.000 0.510 104 A N 1.749 124.577 122.820 0.013 0.000 1.819 104 A HA 0.008 4.328 4.320 0.000 0.000 0.215 104 A C 1.902 179.481 177.584 -0.008 0.000 1.226 104 A CA 1.516 53.558 52.037 0.009 0.000 0.608 104 A CB -1.791 17.214 19.000 0.009 0.000 0.877 104 A HN 0.904 nan 8.150 nan 0.000 0.452 105 G N 0.715 109.507 108.800 -0.013 0.000 2.721 105 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 105 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 105 G C 0.401 175.282 174.900 -0.032 0.000 1.265 105 G CA 1.314 46.402 45.100 -0.019 0.000 0.796 105 G HN 0.780 nan 8.290 nan 0.000 0.620 106 D N -1.158 119.219 120.400 -0.039 0.000 2.264 106 D HA 0.121 4.761 4.640 0.000 0.000 0.249 106 D C 0.632 176.882 176.300 -0.084 0.000 1.070 106 D CA -0.790 53.176 54.000 -0.056 0.000 0.912 106 D CB 0.719 41.489 40.800 -0.050 0.000 1.193 106 D HN 0.241 nan 8.370 nan 0.000 0.427 107 N N 0.534 119.159 118.700 -0.124 0.000 2.575 107 N HA -0.076 4.664 4.740 0.000 0.000 0.192 107 N C -0.095 175.268 175.510 -0.245 0.000 1.200 107 N CA -0.368 52.546 53.050 -0.227 0.000 0.897 107 N CB -0.043 38.285 38.487 -0.264 0.000 0.990 107 N HN 0.604 nan 8.380 nan 0.000 0.449 108 A N 2.270 125.010 122.820 -0.133 0.000 2.584 108 A HA 0.061 4.381 4.320 0.000 0.000 0.239 108 A C -2.161 175.387 177.584 -0.061 0.000 1.043 108 A CA -0.666 51.317 52.037 -0.090 0.000 0.756 108 A CB 0.028 18.997 19.000 -0.052 0.000 0.963 108 A HN 0.254 nan 8.150 nan 0.000 0.511 109 P HA 0.164 nan 4.420 nan 0.000 0.284 109 P C -0.231 177.103 177.300 0.057 0.000 1.343 109 P CA -0.183 62.965 63.100 0.081 0.000 0.826 109 P CB 0.774 32.533 31.700 0.099 0.000 0.956 110 M N 2.841 122.472 119.600 0.053 0.000 1.855 110 M HA 0.588 5.068 4.480 0.000 0.000 0.221 110 M C 0.910 177.199 176.300 -0.019 0.000 1.275 110 M CA -0.342 54.948 55.300 -0.017 0.000 0.937 110 M CB -0.004 32.553 32.600 -0.071 0.000 1.279 110 M HN 0.428 nan 8.290 nan 0.000 0.490 111 A N -0.840 121.924 122.820 -0.094 0.000 3.742 111 A HA 0.725 5.045 4.320 0.000 0.000 0.282 111 A C -1.927 175.570 177.584 -0.146 0.000 1.117 111 A CA -0.327 51.684 52.037 -0.042 0.000 0.624 111 A CB 1.063 20.069 19.000 0.011 0.000 1.548 111 A HN 0.650 nan 8.150 nan 0.000 0.723 112 Y N -0.553 119.759 120.300 0.020 0.000 2.555 112 Y HA 0.357 4.907 4.550 0.000 0.000 0.307 112 Y C -0.515 175.395 175.900 0.018 0.000 1.138 112 Y CA -0.697 57.413 58.100 0.018 0.000 1.335 112 Y CB 0.829 39.298 38.460 0.016 0.000 1.115 112 Y HN 0.610 nan 8.280 nan 0.000 0.565 113 I N 3.056 123.718 120.570 0.154 0.000 2.648 113 I HA 0.205 4.375 4.170 0.000 0.000 0.284 113 I C 0.061 176.253 176.117 0.126 0.000 1.153 113 I CA 0.805 62.168 61.300 0.105 0.000 1.426 113 I CB 0.372 38.409 38.000 0.061 0.000 1.381 113 I HN 0.587 nan 8.210 nan 0.000 0.571 114 E N 7.155 127.412 120.200 0.095 0.000 2.390 114 E HA 0.246 4.596 4.350 0.000 0.000 0.280 114 E C -1.754 174.898 176.600 0.087 0.000 0.992 114 E CA -0.776 55.681 56.400 0.095 0.000 0.790 114 E CB 1.158 30.909 29.700 0.085 0.000 1.248 114 E HN 0.545 nan 8.360 nan 0.000 0.447 115 L N 3.944 125.234 121.223 0.113 0.000 2.410 115 L HA 0.080 4.420 4.340 0.000 0.000 0.273 115 L C 1.937 178.918 176.870 0.185 0.000 1.144 115 L CA -0.108 54.831 54.840 0.165 0.000 0.863 115 L CB 1.079 43.286 42.059 0.247 0.000 1.140 115 L HN 0.590 nan 8.230 nan 0.000 0.463 116 V N 2.769 122.806 119.914 0.205 0.000 2.527 116 V HA -0.234 3.886 4.120 0.000 0.000 0.255 116 V C 1.060 177.270 176.094 0.193 0.000 1.081 116 V CA 2.373 64.788 62.300 0.192 0.000 1.092 116 V CB -0.436 31.518 31.823 0.219 0.000 0.673 116 V HN 1.033 nan 8.190 nan 0.000 0.470 117 D N -1.174 119.376 120.400 0.250 0.000 3.088 117 D HA 0.117 4.757 4.640 0.000 0.000 0.310 117 D C 1.280 177.629 176.300 0.081 0.000 1.351 117 D CA -0.404 53.667 54.000 0.117 0.000 0.921 117 D CB 0.111 40.920 40.800 0.015 0.000 1.045 117 D HN 0.267 nan 8.370 nan 0.000 0.504 118 R N 0.078 120.628 120.500 0.082 0.000 2.254 118 R HA 0.112 4.452 4.340 0.000 0.000 0.193 118 R C 0.109 176.427 176.300 0.030 0.000 0.929 118 R CA 0.045 56.181 56.100 0.061 0.000 1.038 118 R CB 0.171 30.514 30.300 0.072 0.000 1.009 118 R HN 0.011 nan 8.270 nan 0.000 0.512 119 S N 2.440 118.154 115.700 0.023 0.000 3.305 119 S HA 0.075 4.545 4.470 0.000 0.000 0.248 119 S C -0.567 174.034 174.600 0.003 0.000 1.288 119 S CA 0.172 58.377 58.200 0.008 0.000 1.249 119 S CB -0.404 62.798 63.200 0.004 0.000 1.116 119 S HN 0.302 nan 8.310 nan 0.000 0.465 120 E N 0.000 120.202 120.200 0.003 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 120 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440