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 2qbg_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 0.000 176.221 176.300 -0.132 0.000 1.140 1 M CA 0.000 55.166 55.300 -0.223 0.000 0.988 1 M CB 0.000 32.308 32.600 -0.487 0.000 1.302 2 R N 0.622 121.094 120.500 -0.047 0.000 3.884 2 R HA -0.152 4.188 4.340 0.000 0.000 0.464 2 R C -0.889 175.483 176.300 0.119 0.000 0.963 2 R CA 0.994 57.113 56.100 0.031 0.000 1.408 2 R CB -1.714 28.608 30.300 0.037 0.000 2.054 2 R HN 0.470 nan 8.270 nan 0.000 0.522 3 H N 2.568 121.636 119.070 -0.002 0.000 3.243 3 H HA -0.015 4.541 4.556 0.000 0.000 0.267 3 H C 0.977 176.303 175.328 -0.004 0.000 0.875 3 H CA 1.306 57.352 56.048 -0.003 0.000 1.413 3 H CB 0.127 29.888 29.762 -0.003 0.000 1.459 3 H HN 0.096 nan 8.280 nan 0.000 0.536 4 R N 0.877 121.426 120.500 0.083 0.000 3.875 4 R HA -0.218 4.122 4.340 0.000 0.000 0.321 4 R C -0.397 175.923 176.300 0.033 0.000 1.196 4 R CA 0.630 56.750 56.100 0.034 0.000 0.868 4 R CB -1.638 28.674 30.300 0.019 0.000 1.333 4 R HN 0.548 nan 8.270 nan 0.000 0.522 5 K N 1.054 121.479 120.400 0.042 0.000 2.234 5 K HA 0.292 4.612 4.320 0.000 0.000 0.277 5 K C 0.344 176.954 176.600 0.016 0.000 1.038 5 K CA -0.057 56.246 56.287 0.027 0.000 0.888 5 K CB 1.772 34.289 32.500 0.028 0.000 1.091 5 K HN 0.063 nan 8.250 nan 0.000 0.467 6 S N 2.113 117.817 115.700 0.006 0.000 2.646 6 S HA 0.738 5.208 4.470 0.000 0.000 0.276 6 S C -0.232 174.366 174.600 -0.003 0.000 1.222 6 S CA 0.281 58.480 58.200 -0.002 0.000 1.014 6 S CB 0.894 64.087 63.200 -0.011 0.000 0.991 6 S HN 0.859 nan 8.310 nan 0.000 0.533 7 G N 2.394 111.189 108.800 -0.008 0.000 2.911 7 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 7 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 7 G C -0.894 174.013 174.900 0.012 0.000 1.136 7 G CA -0.738 44.359 45.100 -0.005 0.000 0.764 7 G HN 0.850 nan 8.290 nan 0.000 0.626 8 R N 1.288 121.804 120.500 0.026 0.000 2.393 8 R HA 0.569 4.909 4.340 0.000 0.000 0.310 8 R C 1.466 177.808 176.300 0.070 0.000 0.968 8 R CA -0.255 55.873 56.100 0.047 0.000 0.867 8 R CB 0.872 31.209 30.300 0.060 0.000 1.124 8 R HN 0.785 nan 8.270 nan 0.000 0.450 9 Q N 4.970 124.796 119.800 0.044 0.000 2.319 9 Q HA 0.056 4.396 4.340 0.000 0.000 0.202 9 Q C 0.641 176.645 176.000 0.007 0.000 0.896 9 Q CA -0.061 55.762 55.803 0.033 0.000 0.942 9 Q CB 0.338 29.086 28.738 0.016 0.000 1.083 9 Q HN 0.624 nan 8.270 nan 0.000 0.510 10 L N 0.183 121.412 121.223 0.010 0.000 3.783 10 L HA -0.403 3.937 4.340 0.000 0.000 0.053 10 L C -0.098 176.750 176.870 -0.038 0.000 4.185 10 L CA 2.524 57.348 54.840 -0.027 0.000 0.841 10 L CB -1.841 40.163 42.059 -0.092 0.000 3.418 10 L HN 0.765 nan 8.230 nan 0.000 0.835 11 N N -1.510 117.156 118.700 -0.057 0.000 3.444 11 N HA 0.326 5.066 4.740 0.000 0.000 0.148 11 N C -0.679 174.811 175.510 -0.033 0.000 1.071 11 N CA -0.026 53.002 53.050 -0.037 0.000 2.391 11 N CB 0.513 38.980 38.487 -0.033 0.000 1.507 11 N HN 0.428 nan 8.380 nan 0.000 0.732 12 R N 0.068 120.549 120.500 -0.032 0.000 2.789 12 R HA 0.271 4.611 4.340 0.000 0.000 0.279 12 R C -1.626 174.682 176.300 0.013 0.000 1.010 12 R CA -0.824 55.279 56.100 0.005 0.000 0.855 12 R CB 0.390 30.699 30.300 0.016 0.000 1.312 12 R HN 0.328 nan 8.270 nan 0.000 0.479 13 N N -0.173 118.557 118.700 0.051 0.000 2.518 13 N HA 0.083 4.823 4.740 0.000 0.000 0.266 13 N C 0.513 176.053 175.510 0.051 0.000 1.196 13 N CA 0.242 53.320 53.050 0.046 0.000 0.947 13 N CB 1.495 40.012 38.487 0.050 0.000 1.098 13 N HN 0.577 nan 8.380 nan 0.000 0.450 14 S N 1.930 117.654 115.700 0.040 0.000 2.389 14 S HA -0.350 4.120 4.470 0.000 0.000 0.231 14 S C 1.942 176.578 174.600 0.061 0.000 1.052 14 S CA 1.972 60.199 58.200 0.046 0.000 1.053 14 S CB -0.846 62.377 63.200 0.038 0.000 0.886 14 S HN 0.723 nan 8.310 nan 0.000 0.456 15 S N 0.319 116.055 115.700 0.061 0.000 2.377 15 S HA -0.321 4.149 4.470 0.000 0.000 0.224 15 S C 1.877 176.544 174.600 0.112 0.000 1.042 15 S CA 2.190 60.430 58.200 0.067 0.000 1.086 15 S CB -1.276 61.954 63.200 0.050 0.000 0.995 15 S HN 0.882 nan 8.310 nan 0.000 0.428 16 H N 0.690 119.755 119.070 -0.009 0.000 2.293 16 H HA 0.064 4.620 4.556 0.000 0.000 0.300 16 H C 1.646 176.953 175.328 -0.036 0.000 1.082 16 H CA 0.982 57.014 56.048 -0.027 0.000 1.308 16 H CB -0.153 29.585 29.762 -0.040 0.000 1.375 16 H HN 0.277 nan 8.280 nan 0.000 0.495 17 R N 1.073 121.548 120.500 -0.041 0.000 4.045 17 R HA -0.049 4.291 4.340 0.000 0.000 0.174 17 R C 0.197 176.549 176.300 0.086 0.000 1.805 17 R CA 0.385 56.420 56.100 -0.109 0.000 1.368 17 R CB -0.001 30.262 30.300 -0.061 0.000 1.362 17 R HN 0.612 nan 8.270 nan 0.000 0.777 18 Q N -0.972 118.889 119.800 0.102 0.000 2.200 18 Q HA 0.037 4.377 4.340 0.000 0.000 0.162 18 Q C 1.038 177.122 176.000 0.141 0.000 0.680 18 Q CA 0.534 56.429 55.803 0.155 0.000 0.892 18 Q CB -0.168 28.630 28.738 0.099 0.000 1.178 18 Q HN 0.479 nan 8.270 nan 0.000 0.347 19 A N 1.178 124.062 122.820 0.108 0.000 2.016 19 A HA -0.089 4.231 4.320 0.000 0.000 0.217 19 A C 1.979 179.614 177.584 0.085 0.000 1.162 19 A CA 1.455 53.548 52.037 0.093 0.000 0.662 19 A CB -0.461 18.587 19.000 0.080 0.000 0.812 19 A HN 0.481 nan 8.150 nan 0.000 0.450 20 M N -2.517 117.110 119.600 0.045 0.000 2.229 20 M HA 0.104 4.584 4.480 0.000 0.000 0.264 20 M C 1.613 177.859 176.300 -0.090 0.000 1.063 20 M CA 1.852 57.113 55.300 -0.065 0.000 1.114 20 M CB -0.545 31.888 32.600 -0.278 0.000 1.387 20 M HN 0.199 nan 8.290 nan 0.000 0.420 21 F N 0.066 120.017 119.950 0.002 0.000 2.387 21 F HA 0.171 4.698 4.527 0.000 0.000 0.294 21 F C 2.722 178.530 175.800 0.014 0.000 1.093 21 F CA 0.438 58.438 58.000 -0.001 0.000 1.420 21 F CB -0.123 38.870 39.000 -0.013 0.000 1.086 21 F HN 0.127 nan 8.300 nan 0.000 0.531 22 R N 0.735 121.360 120.500 0.208 0.000 2.120 22 R HA -0.151 4.189 4.340 0.000 0.000 0.234 22 R C 1.666 178.031 176.300 0.108 0.000 1.123 22 R CA 1.719 57.895 56.100 0.128 0.000 0.975 22 R CB -0.157 30.197 30.300 0.091 0.000 0.866 22 R HN 0.211 nan 8.270 nan 0.000 0.446 23 N N 0.556 119.317 118.700 0.101 0.000 2.220 23 N HA -0.150 4.590 4.740 0.000 0.000 0.182 23 N C 1.696 177.264 175.510 0.096 0.000 1.023 23 N CA 1.385 54.486 53.050 0.085 0.000 0.856 23 N CB -0.318 38.207 38.487 0.064 0.000 0.997 23 N HN 0.258 nan 8.380 nan 0.000 0.429 24 M N 0.798 120.460 119.600 0.104 0.000 2.358 24 M HA -0.018 4.462 4.480 0.000 0.000 0.264 24 M C 1.685 178.064 176.300 0.131 0.000 1.064 24 M CA 1.008 56.376 55.300 0.114 0.000 1.093 24 M CB 0.134 32.815 32.600 0.135 0.000 1.401 24 M HN 0.150 nan 8.290 nan 0.000 0.440 25 A N 0.043 122.944 122.820 0.136 0.000 1.840 25 A HA 0.102 4.422 4.320 0.000 0.000 0.214 25 A C 2.297 179.936 177.584 0.092 0.000 1.198 25 A CA 1.376 53.475 52.037 0.103 0.000 0.608 25 A CB -1.677 17.375 19.000 0.087 0.000 0.839 25 A HN 0.566 nan 8.150 nan 0.000 0.443 26 G N -1.011 107.845 108.800 0.093 0.000 2.448 26 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 26 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 26 G C 1.817 176.784 174.900 0.111 0.000 1.127 26 G CA 1.412 46.566 45.100 0.089 0.000 0.766 26 G HN 0.490 nan 8.290 nan 0.000 0.552 27 S N -0.436 115.344 115.700 0.133 0.000 2.368 27 S HA -0.003 4.467 4.470 0.000 0.000 0.224 27 S C 2.151 176.895 174.600 0.240 0.000 1.029 27 S CA 0.751 59.068 58.200 0.195 0.000 0.988 27 S CB -0.222 63.057 63.200 0.132 0.000 0.838 27 S HN 0.253 nan 8.310 nan 0.000 0.462 28 L N 1.752 123.069 121.223 0.156 0.000 2.044 28 L HA 0.011 4.351 4.340 0.000 0.000 0.205 28 L C 2.177 179.125 176.870 0.131 0.000 1.075 28 L CA 1.643 56.569 54.840 0.144 0.000 0.747 28 L CB -1.234 40.888 42.059 0.104 0.000 0.903 28 L HN 0.209 nan 8.230 nan 0.000 0.435 29 V N 0.285 120.257 119.914 0.097 0.000 2.688 29 V HA -0.269 3.851 4.120 0.000 0.000 0.256 29 V C 2.679 178.802 176.094 0.049 0.000 1.084 29 V CA 1.518 63.858 62.300 0.067 0.000 1.103 29 V CB -0.694 31.155 31.823 0.044 0.000 0.688 29 V HN 0.439 nan 8.190 nan 0.000 0.480 30 R N -0.437 120.095 120.500 0.054 0.000 2.040 30 R HA 0.005 4.345 4.340 0.000 0.000 0.219 30 R C 2.269 178.504 176.300 -0.108 0.000 1.216 30 R CA 1.270 57.326 56.100 -0.074 0.000 0.952 30 R CB -0.355 29.833 30.300 -0.186 0.000 0.833 30 R HN 0.561 nan 8.270 nan 0.000 0.456 31 H N 1.173 120.272 119.070 0.048 0.000 2.559 31 H HA 0.062 4.618 4.556 0.000 0.000 0.273 31 H C 0.179 175.541 175.328 0.056 0.000 1.000 31 H CA 0.932 57.009 56.048 0.049 0.000 1.195 31 H CB -0.068 29.727 29.762 0.054 0.000 1.368 31 H HN 0.396 nan 8.280 nan 0.000 0.592 32 E N -1.472 118.831 120.200 0.170 0.000 3.760 32 E HA -0.241 4.109 4.350 0.000 0.000 0.317 32 E C -0.320 176.364 176.600 0.141 0.000 0.730 32 E CA 1.259 57.740 56.400 0.135 0.000 1.106 32 E CB -2.029 27.734 29.700 0.104 0.000 1.574 32 E HN 0.579 nan 8.360 nan 0.000 0.451 33 I N -1.910 118.760 120.570 0.166 0.000 2.722 33 I HA 0.684 4.854 4.170 0.000 0.000 0.295 33 I C -0.509 175.699 176.117 0.151 0.000 1.161 33 I CA -1.086 60.310 61.300 0.160 0.000 1.032 33 I CB 1.849 39.936 38.000 0.145 0.000 1.244 33 I HN -0.011 nan 8.210 nan 0.000 0.421 34 I N 3.153 123.820 120.570 0.163 0.000 2.841 34 I HA 0.417 4.587 4.170 0.000 0.000 0.298 34 I C -1.254 174.870 176.117 0.010 0.000 1.304 34 I CA -0.881 60.463 61.300 0.075 0.000 1.019 34 I CB 2.802 40.826 38.000 0.040 0.000 1.282 34 I HN 0.627 nan 8.210 nan 0.000 0.432 35 K N 2.772 123.093 120.400 -0.133 0.000 2.484 35 K HA 0.527 4.847 4.320 0.000 0.000 0.226 35 K C -0.451 176.022 176.600 -0.213 0.000 1.031 35 K CA -0.490 55.568 56.287 -0.381 0.000 1.026 35 K CB 1.566 33.712 32.500 -0.591 0.000 1.412 35 K HN 0.472 nan 8.250 nan 0.000 0.492 36 T N 0.243 114.712 114.554 -0.142 0.000 2.819 36 T HA 0.358 4.708 4.350 0.000 0.000 0.271 36 T C -0.282 174.378 174.700 -0.067 0.000 0.986 36 T CA -0.563 61.489 62.100 -0.079 0.000 0.989 36 T CB 0.834 69.685 68.868 -0.027 0.000 1.396 36 T HN 0.479 nan 8.240 nan 0.000 0.597 37 T N 2.770 117.303 114.554 -0.035 0.000 2.907 37 T HA 0.196 4.546 4.350 0.000 0.000 0.298 37 T C 1.372 176.074 174.700 0.003 0.000 1.017 37 T CA -0.467 61.623 62.100 -0.018 0.000 1.118 37 T CB 0.952 69.811 68.868 -0.016 0.000 0.948 37 T HN 0.490 nan 8.240 nan 0.000 0.531 38 L N 4.995 126.224 121.223 0.011 0.000 1.990 38 L HA -0.019 4.321 4.340 0.000 0.000 0.213 38 L C -0.940 175.949 176.870 0.031 0.000 1.072 38 L CA 2.181 57.034 54.840 0.022 0.000 0.755 38 L CB -1.522 40.555 42.059 0.031 0.000 0.889 38 L HN 0.476 nan 8.230 nan 0.000 0.432 39 P HA -0.175 nan 4.420 nan 0.000 0.215 39 P C 1.314 178.662 177.300 0.079 0.000 1.157 39 P CA 1.599 64.725 63.100 0.043 0.000 0.863 39 P CB -0.099 31.621 31.700 0.032 0.000 0.787 40 K N -1.043 119.405 120.400 0.079 0.000 2.574 40 K HA 0.013 4.333 4.320 0.000 0.000 0.193 40 K C 1.613 178.326 176.600 0.188 0.000 1.035 40 K CA 0.749 57.124 56.287 0.147 0.000 0.982 40 K CB -0.189 32.332 32.500 0.035 0.000 0.795 40 K HN 0.069 nan 8.250 nan 0.000 0.491 41 A N 0.841 123.721 122.820 0.099 0.000 1.938 41 A HA 0.003 4.323 4.320 0.000 0.000 0.207 41 A C 1.368 178.975 177.584 0.038 0.000 1.292 41 A CA 0.336 52.415 52.037 0.070 0.000 0.700 41 A CB 0.022 19.046 19.000 0.040 0.000 0.947 41 A HN 0.118 nan 8.150 nan 0.000 0.476 42 K N 0.315 120.730 120.400 0.026 0.000 2.633 42 K HA -0.032 4.288 4.320 0.000 0.000 0.193 42 K C 0.974 177.557 176.600 -0.030 0.000 1.033 42 K CA 0.818 57.103 56.287 -0.004 0.000 0.980 42 K CB 0.129 32.630 32.500 0.001 0.000 0.800 42 K HN 0.404 nan 8.250 nan 0.000 0.493 43 E N 0.191 120.375 120.200 -0.026 0.000 2.279 43 E HA -0.001 4.349 4.350 0.000 0.000 0.199 43 E C 1.746 178.158 176.600 -0.314 0.000 0.893 43 E CA 0.174 56.488 56.400 -0.142 0.000 0.978 43 E CB -0.234 29.456 29.700 -0.016 0.000 0.964 43 E HN 0.119 nan 8.360 nan 0.000 0.486 44 L N 2.354 123.465 121.223 -0.186 0.000 2.189 44 L HA -0.181 4.159 4.340 0.000 0.000 0.214 44 L C 2.373 179.163 176.870 -0.134 0.000 1.097 44 L CA 1.674 56.416 54.840 -0.163 0.000 0.764 44 L CB -0.326 41.790 42.059 0.094 0.000 0.900 44 L HN 0.017 nan 8.230 nan 0.000 0.436 45 R N 0.770 121.209 120.500 -0.102 0.000 2.113 45 R HA -0.182 4.158 4.340 0.000 0.000 0.231 45 R C 1.385 177.616 176.300 -0.114 0.000 1.129 45 R CA 2.013 58.062 56.100 -0.086 0.000 0.915 45 R CB -0.378 29.877 30.300 -0.075 0.000 0.837 45 R HN 0.548 nan 8.270 nan 0.000 0.430 46 R N 0.768 121.184 120.500 -0.141 0.000 4.902 46 R HA 0.063 4.403 4.340 0.000 0.000 0.201 46 R C -0.013 176.192 176.300 -0.159 0.000 2.020 46 R CA 0.041 56.060 56.100 -0.135 0.000 1.674 46 R CB 0.435 30.660 30.300 -0.126 0.000 1.349 46 R HN 0.189 nan 8.270 nan 0.000 0.813 47 V N -1.007 118.820 119.914 -0.145 0.000 3.157 47 V HA -0.043 4.077 4.120 0.000 0.000 0.253 47 V C 1.282 177.334 176.094 -0.069 0.000 1.637 47 V CA 0.004 62.219 62.300 -0.141 0.000 1.058 47 V CB 1.068 32.744 31.823 -0.245 0.000 0.917 47 V HN 0.252 nan 8.190 nan 0.000 0.417 48 V N 0.037 119.922 119.914 -0.049 0.000 2.690 48 V HA 0.035 4.155 4.120 0.000 0.000 0.240 48 V C 2.291 178.394 176.094 0.014 0.000 1.078 48 V CA 1.440 63.732 62.300 -0.014 0.000 1.102 48 V CB -0.199 31.625 31.823 0.002 0.000 0.800 48 V HN 0.491 nan 8.190 nan 0.000 0.479 49 E N 1.012 121.233 120.200 0.035 0.000 2.070 49 E HA -0.241 4.109 4.350 0.000 0.000 0.197 49 E C -0.396 176.287 176.600 0.139 0.000 1.004 49 E CA 1.856 58.348 56.400 0.154 0.000 0.805 49 E CB -1.523 28.140 29.700 -0.062 0.000 0.744 49 E HN 0.509 nan 8.360 nan 0.000 0.451 50 P HA -0.123 nan 4.420 nan 0.000 0.220 50 P C 1.334 178.644 177.300 0.018 0.000 1.148 50 P CA 0.853 63.968 63.100 0.023 0.000 0.803 50 P CB 0.074 31.767 31.700 -0.012 0.000 0.782 51 L N -1.480 119.739 121.223 -0.006 0.000 2.095 51 L HA -0.044 4.296 4.340 0.000 0.000 0.204 51 L C 2.264 179.063 176.870 -0.118 0.000 1.080 51 L CA 1.514 56.322 54.840 -0.053 0.000 0.759 51 L CB -1.039 40.988 42.059 -0.053 0.000 0.914 51 L HN -0.084 nan 8.230 nan 0.000 0.439 52 I N -1.253 119.258 120.570 -0.100 0.000 2.202 52 I HA -0.279 3.891 4.170 0.000 0.000 0.242 52 I C 2.127 178.144 176.117 -0.167 0.000 1.091 52 I CA 1.373 62.544 61.300 -0.215 0.000 1.368 52 I CB -0.511 37.232 38.000 -0.427 0.000 1.058 52 I HN 0.215 nan 8.210 nan 0.000 0.410 53 T N 1.297 115.863 114.554 0.020 0.000 2.849 53 T HA -0.182 4.168 4.350 0.000 0.000 0.270 53 T C 1.753 176.480 174.700 0.046 0.000 1.066 53 T CA 1.243 63.404 62.100 0.103 0.000 1.130 53 T CB -0.246 68.725 68.868 0.172 0.000 0.864 53 T HN 0.216 nan 8.240 nan 0.000 0.481 54 L N 0.903 122.131 121.223 0.007 0.000 2.270 54 L HA 0.403 4.743 4.340 0.000 0.000 0.210 54 L C 2.377 179.266 176.870 0.031 0.000 1.104 54 L CA 1.082 55.947 54.840 0.041 0.000 0.804 54 L CB -0.649 41.430 42.059 0.033 0.000 0.937 54 L HN 0.148 nan 8.230 nan 0.000 0.450 55 A N -0.653 122.036 122.820 -0.219 0.000 2.119 55 A HA -0.069 4.251 4.320 0.000 0.000 0.217 55 A C 2.045 179.654 177.584 0.040 0.000 1.153 55 A CA 0.733 52.484 52.037 -0.478 0.000 0.692 55 A CB -0.468 18.184 19.000 -0.581 0.000 0.799 55 A HN 0.358 nan 8.150 nan 0.000 0.458 56 K N 0.349 120.780 120.400 0.052 0.000 2.113 56 K HA -0.096 4.224 4.320 0.000 0.000 0.208 56 K C 0.049 176.738 176.600 0.148 0.000 1.047 56 K CA 1.145 57.484 56.287 0.087 0.000 0.928 56 K CB -0.720 31.824 32.500 0.074 0.000 0.716 56 K HN 0.408 nan 8.250 nan 0.000 0.446 57 T N 1.649 116.332 114.554 0.215 0.000 2.771 57 T HA 0.055 4.405 4.350 0.000 0.000 0.281 57 T C 0.647 175.458 174.700 0.184 0.000 0.982 57 T CA -0.654 61.548 62.100 0.171 0.000 0.978 57 T CB 1.878 70.817 68.868 0.117 0.000 0.930 57 T HN 0.081 nan 8.240 nan 0.000 0.447 58 D N 2.952 123.385 120.400 0.054 0.000 2.137 58 D HA -0.127 4.513 4.640 0.000 0.000 0.193 58 D C 1.209 177.309 176.300 -0.335 0.000 0.993 58 D CA 2.227 56.147 54.000 -0.133 0.000 0.846 58 D CB -0.161 40.590 40.800 -0.081 0.000 0.990 58 D HN 0.617 nan 8.370 nan 0.000 0.448 59 S N -3.037 112.559 115.700 -0.172 0.000 3.381 59 S HA -0.225 4.245 4.470 0.000 0.000 0.636 59 S C 0.487 174.963 174.600 -0.207 0.000 2.614 59 S CA 1.090 59.197 58.200 -0.154 0.000 2.810 59 S CB -1.061 62.073 63.200 -0.111 0.000 0.331 59 S HN 0.397 nan 8.310 nan 0.000 1.788 60 V N -0.016 119.810 119.914 -0.146 0.000 3.400 60 V HA 0.520 4.640 4.120 0.000 0.000 0.281 60 V C 1.232 177.278 176.094 -0.079 0.000 1.617 60 V CA 0.717 62.941 62.300 -0.125 0.000 1.044 60 V CB 0.088 31.864 31.823 -0.079 0.000 0.858 60 V HN 1.116 nan 8.190 nan 0.000 0.425 61 A N 0.491 123.278 122.820 -0.056 0.000 1.988 61 A HA 0.124 4.444 4.320 0.000 0.000 0.201 61 A C 1.586 179.189 177.584 0.030 0.000 1.410 61 A CA 0.994 53.030 52.037 -0.002 0.000 0.832 61 A CB -0.298 18.708 19.000 0.009 0.000 0.981 61 A HN 0.471 nan 8.150 nan 0.000 0.492 62 N N -0.480 118.236 118.700 0.028 0.000 2.513 62 N HA -0.161 4.579 4.740 0.000 0.000 0.187 62 N C 1.802 177.459 175.510 0.244 0.000 1.056 62 N CA 0.915 54.048 53.050 0.138 0.000 0.907 62 N CB -0.025 38.565 38.487 0.172 0.000 0.954 62 N HN 0.401 nan 8.380 nan 0.000 0.445 63 R N 1.321 121.803 120.500 -0.030 0.000 2.057 63 R HA 0.129 4.469 4.340 0.000 0.000 0.224 63 R C 2.135 178.540 176.300 0.175 0.000 1.136 63 R CA 0.882 56.940 56.100 -0.070 0.000 0.968 63 R CB 0.150 30.246 30.300 -0.340 0.000 0.863 63 R HN 0.077 nan 8.270 nan 0.000 0.433 64 R N 0.158 120.727 120.500 0.115 0.000 2.073 64 R HA -0.126 4.214 4.340 0.000 0.000 0.234 64 R C 2.181 178.612 176.300 0.220 0.000 1.134 64 R CA 1.446 57.662 56.100 0.194 0.000 0.952 64 R CB -0.670 29.706 30.300 0.126 0.000 0.850 64 R HN 0.177 nan 8.270 nan 0.000 0.433 65 L N 0.972 122.290 121.223 0.159 0.000 2.131 65 L HA -0.058 4.282 4.340 0.000 0.000 0.210 65 L C 2.103 179.069 176.870 0.160 0.000 1.092 65 L CA 1.774 56.692 54.840 0.129 0.000 0.759 65 L CB -0.564 41.560 42.059 0.108 0.000 0.903 65 L HN 0.121 nan 8.230 nan 0.000 0.435 66 A N -1.432 121.537 122.820 0.249 0.000 2.066 66 A HA -0.154 4.166 4.320 0.000 0.000 0.218 66 A C 2.084 179.833 177.584 0.276 0.000 1.157 66 A CA 1.300 53.492 52.037 0.258 0.000 0.670 66 A CB -0.901 18.352 19.000 0.422 0.000 0.804 66 A HN 0.538 nan 8.150 nan 0.000 0.453 67 F N 0.606 120.624 119.950 0.113 0.000 2.473 67 F HA 0.277 4.804 4.527 0.000 0.000 0.294 67 F C 2.287 178.124 175.800 0.060 0.000 1.103 67 F CA 0.162 58.211 58.000 0.081 0.000 1.442 67 F CB -0.607 38.436 39.000 0.071 0.000 1.097 67 F HN 0.233 nan 8.300 nan 0.000 0.547 68 A N 2.053 124.851 122.820 -0.037 0.000 1.849 68 A HA -0.144 4.176 4.320 0.000 0.000 0.217 68 A C 1.377 178.883 177.584 -0.129 0.000 1.202 68 A CA 1.308 53.257 52.037 -0.148 0.000 0.629 68 A CB -0.814 18.166 19.000 -0.033 0.000 0.834 68 A HN 0.360 nan 8.150 nan 0.000 0.447 69 R N 0.041 120.525 120.500 -0.027 0.000 2.490 69 R HA 0.371 4.711 4.340 0.000 0.000 0.278 69 R C 0.024 176.334 176.300 0.017 0.000 1.069 69 R CA 0.490 56.586 56.100 -0.007 0.000 1.080 69 R CB -0.799 29.511 30.300 0.017 0.000 1.030 69 R HN 0.879 nan 8.270 nan 0.000 0.491 70 T N -1.288 113.282 114.554 0.025 0.000 3.032 70 T HA -0.192 4.158 4.350 0.000 0.000 0.453 70 T C 0.062 174.815 174.700 0.089 0.000 0.774 70 T CA 0.592 62.730 62.100 0.063 0.000 2.352 70 T CB -1.046 67.871 68.868 0.081 0.000 1.663 70 T HN 0.826 nan 8.240 nan 0.000 0.599 71 R N 1.426 121.936 120.500 0.016 0.000 3.955 71 R HA 0.345 4.685 4.340 0.000 0.000 0.170 71 R C -0.136 176.337 176.300 0.288 0.000 1.821 71 R CA 0.332 56.427 56.100 -0.008 0.000 1.329 71 R CB -0.384 29.844 30.300 -0.119 0.000 1.345 71 R HN 0.629 nan 8.270 nan 0.000 0.763 72 D N 0.355 121.000 120.400 0.407 0.000 2.328 72 D HA 0.118 4.758 4.640 0.000 0.000 0.243 72 D C -0.112 176.310 176.300 0.205 0.000 1.324 72 D CA -0.462 53.703 54.000 0.277 0.000 0.966 72 D CB 0.540 41.435 40.800 0.158 0.000 1.324 72 D HN 0.133 nan 8.370 nan 0.000 0.549 73 N N 1.545 120.276 118.700 0.053 0.000 2.430 73 N HA -0.156 4.584 4.740 0.000 0.000 0.186 73 N C 1.418 176.913 175.510 -0.025 0.000 1.032 73 N CA 0.939 53.907 53.050 -0.137 0.000 0.893 73 N CB 0.250 38.536 38.487 -0.335 0.000 0.957 73 N HN 0.590 nan 8.380 nan 0.000 0.442 74 E N 0.611 120.821 120.200 0.018 0.000 2.015 74 E HA -0.145 4.205 4.350 0.000 0.000 0.191 74 E C 1.821 178.440 176.600 0.031 0.000 0.991 74 E CA 1.520 57.931 56.400 0.018 0.000 0.802 74 E CB -0.150 29.565 29.700 0.025 0.000 0.759 74 E HN 0.552 nan 8.360 nan 0.000 0.447 75 I N -0.440 120.161 120.570 0.051 0.000 2.439 75 I HA -0.082 4.088 4.170 0.000 0.000 0.251 75 I C 2.380 178.528 176.117 0.053 0.000 1.139 75 I CA 1.036 62.363 61.300 0.045 0.000 1.438 75 I CB -0.737 37.294 38.000 0.053 0.000 1.085 75 I HN 0.142 nan 8.210 nan 0.000 0.427 76 V N 0.465 120.437 119.914 0.096 0.000 2.688 76 V HA -0.129 3.991 4.120 0.000 0.000 0.256 76 V C 2.693 178.910 176.094 0.205 0.000 1.084 76 V CA 1.616 64.010 62.300 0.156 0.000 1.103 76 V CB -1.314 30.648 31.823 0.230 0.000 0.688 76 V HN 0.450 nan 8.190 nan 0.000 0.480 77 A N 0.720 123.610 122.820 0.117 0.000 1.898 77 A HA -0.055 4.265 4.320 0.000 0.000 0.214 77 A C 2.236 179.869 177.584 0.082 0.000 1.183 77 A CA 1.690 53.789 52.037 0.102 0.000 0.622 77 A CB -0.588 18.436 19.000 0.040 0.000 0.824 77 A HN 0.556 nan 8.150 nan 0.000 0.444 78 K N -0.188 120.237 120.400 0.042 0.000 2.103 78 K HA -0.036 4.284 4.320 0.000 0.000 0.207 78 K C 0.454 177.053 176.600 -0.001 0.000 1.048 78 K CA 0.828 57.123 56.287 0.014 0.000 0.930 78 K CB -0.689 31.813 32.500 0.003 0.000 0.716 78 K HN 0.435 nan 8.250 nan 0.000 0.444 79 L N -0.182 121.019 121.223 -0.035 0.000 2.466 79 L HA 0.142 4.482 4.340 0.000 0.000 0.257 79 L C 0.613 177.442 176.870 -0.069 0.000 1.189 79 L CA 0.032 54.761 54.840 -0.186 0.000 0.813 79 L CB 0.084 41.884 42.059 -0.431 0.000 1.118 79 L HN 0.238 nan 8.230 nan 0.000 0.471 80 F N -1.735 118.217 119.950 0.003 0.000 2.568 80 F HA -0.408 4.119 4.527 0.000 0.000 0.650 80 F C 1.654 177.444 175.800 -0.016 0.000 0.492 80 F CA 1.809 59.806 58.000 -0.004 0.000 0.801 80 F CB -1.322 37.677 39.000 -0.001 0.000 1.661 80 F HN 0.594 nan 8.300 nan 0.000 0.261 81 N N -0.233 118.567 118.700 0.167 0.000 2.258 81 N HA 0.075 4.816 4.740 0.000 0.000 0.183 81 N C 1.513 177.032 175.510 0.016 0.000 1.029 81 N CA 1.580 54.676 53.050 0.075 0.000 0.857 81 N CB -0.220 38.303 38.487 0.060 0.000 1.008 81 N HN 0.490 nan 8.380 nan 0.000 0.433 82 E N 0.179 120.375 120.200 -0.006 0.000 2.402 82 E HA 0.213 4.563 4.350 0.000 0.000 0.261 82 E C 1.699 178.242 176.600 -0.094 0.000 0.823 82 E CA -0.092 56.277 56.400 -0.051 0.000 1.205 82 E CB -0.559 29.116 29.700 -0.042 0.000 1.431 82 E HN -0.103 nan 8.360 nan 0.000 0.518 83 L N 1.313 122.491 121.223 -0.076 0.000 2.211 83 L HA -0.196 4.144 4.340 0.000 0.000 0.216 83 L C 2.008 178.856 176.870 -0.036 0.000 1.092 83 L CA 2.047 56.859 54.840 -0.047 0.000 0.767 83 L CB -1.326 40.821 42.059 0.145 0.000 0.894 83 L HN 0.377 nan 8.230 nan 0.000 0.437 84 G N -0.064 108.702 108.800 -0.056 0.000 2.639 84 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 84 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 84 G C -0.576 174.305 174.900 -0.031 0.000 1.267 84 G CA 1.011 46.091 45.100 -0.033 0.000 0.801 84 G HN 0.320 nan 8.290 nan 0.000 0.592 85 P HA 0.013 nan 4.420 nan 0.000 0.221 85 P C 2.028 179.244 177.300 -0.139 0.000 1.150 85 P CA 0.594 63.661 63.100 -0.055 0.000 0.800 85 P CB 0.037 31.712 31.700 -0.041 0.000 0.787 86 R N -0.975 119.370 120.500 -0.257 0.000 2.119 86 R HA -0.106 4.234 4.340 0.000 0.000 0.246 86 R C 0.889 176.791 176.300 -0.664 0.000 1.146 86 R CA 1.418 57.199 56.100 -0.532 0.000 0.962 86 R CB -0.922 28.894 30.300 -0.806 0.000 0.863 86 R HN 0.314 nan 8.270 nan 0.000 0.442 87 F N -0.962 118.910 119.950 -0.129 0.000 2.791 87 F HA 0.360 4.887 4.527 0.000 0.000 0.308 87 F C 1.459 177.202 175.800 -0.096 0.000 1.138 87 F CA -0.353 57.561 58.000 -0.143 0.000 1.294 87 F CB 0.027 38.776 39.000 -0.419 0.000 0.975 87 F HN -0.092 nan 8.300 nan 0.000 0.512 88 A N 0.041 122.881 122.820 0.034 0.000 2.131 88 A HA -0.151 4.169 4.320 0.000 0.000 0.220 88 A C 2.126 179.751 177.584 0.069 0.000 1.158 88 A CA 2.142 54.204 52.037 0.042 0.000 0.665 88 A CB -0.544 18.465 19.000 0.014 0.000 0.795 88 A HN 0.391 nan 8.150 nan 0.000 0.460 89 S N -2.249 113.504 115.700 0.088 0.000 2.589 89 S HA 0.291 4.761 4.470 0.000 0.000 0.235 89 S C 0.673 175.361 174.600 0.146 0.000 1.051 89 S CA -0.307 57.950 58.200 0.094 0.000 0.978 89 S CB -0.128 63.109 63.200 0.062 0.000 0.929 89 S HN 0.344 nan 8.310 nan 0.000 0.523 90 R N 2.322 122.962 120.500 0.233 0.000 2.502 90 R HA 0.487 4.827 4.340 0.000 0.000 0.292 90 R C 1.350 177.832 176.300 0.304 0.000 0.998 90 R CA 0.712 57.011 56.100 0.333 0.000 1.056 90 R CB 0.072 30.736 30.300 0.607 0.000 0.939 90 R HN 0.320 nan 8.270 nan 0.000 0.411 91 A N 3.478 126.400 122.820 0.170 0.000 1.834 91 A HA -0.062 4.258 4.320 0.000 0.000 0.216 91 A C 1.501 179.100 177.584 0.026 0.000 1.203 91 A CA 1.950 54.036 52.037 0.082 0.000 0.621 91 A CB -0.755 18.257 19.000 0.019 0.000 0.841 91 A HN 0.827 nan 8.150 nan 0.000 0.446 92 G N -3.098 105.587 108.800 -0.193 0.000 2.792 92 G HA2 0.342 4.302 3.960 0.000 0.000 0.201 92 G HA3 0.342 4.302 3.960 0.000 0.000 0.201 92 G C 0.791 174.981 174.900 -1.183 0.000 1.570 92 G CA 0.563 45.266 45.100 -0.662 0.000 0.671 92 G HN 1.114 nan 8.290 nan 0.000 1.060 93 G N 1.073 109.534 108.800 -0.564 0.000 2.661 93 G HA2 0.340 4.300 3.960 0.000 0.000 0.292 93 G HA3 0.340 4.300 3.960 0.000 0.000 0.292 93 G C 0.278 174.956 174.900 -0.369 0.000 0.781 93 G CA -0.055 44.787 45.100 -0.430 0.000 1.860 93 G HN 0.327 nan 8.290 nan 0.000 0.512 94 Y N 1.152 121.268 120.300 -0.306 0.000 2.468 94 Y HA 0.299 4.849 4.550 0.000 0.000 0.268 94 Y C 1.500 177.210 175.900 -0.316 0.000 1.177 94 Y CA -0.714 57.043 58.100 -0.572 0.000 1.265 94 Y CB -0.038 37.780 38.460 -1.070 0.000 1.103 94 Y HN 0.371 nan 8.280 nan 0.000 0.522 95 T N 0.089 114.590 114.554 -0.087 0.000 2.906 95 T HA 0.713 5.063 4.350 0.000 0.000 0.295 95 T C -1.129 173.567 174.700 -0.007 0.000 1.075 95 T CA -0.716 61.369 62.100 -0.024 0.000 1.005 95 T CB 1.711 70.561 68.868 -0.029 0.000 1.136 95 T HN 0.095 nan 8.240 nan 0.000 0.498 96 R N 1.437 121.953 120.500 0.026 0.000 2.888 96 R HA 0.680 5.020 4.340 0.000 0.000 0.266 96 R C 0.428 176.755 176.300 0.045 0.000 1.020 96 R CA -0.481 55.638 56.100 0.032 0.000 0.963 96 R CB 0.958 31.286 30.300 0.046 0.000 1.197 96 R HN 0.607 nan 8.270 nan 0.000 0.481 97 I N -0.907 119.692 120.570 0.048 0.000 4.244 97 I HA 0.366 4.536 4.170 0.000 0.000 0.318 97 I C -0.447 175.730 176.117 0.100 0.000 1.282 97 I CA -0.185 61.152 61.300 0.063 0.000 1.276 97 I CB 0.111 38.133 38.000 0.037 0.000 1.183 97 I HN 0.252 nan 8.210 nan 0.000 0.431 98 L N 3.309 124.585 121.223 0.089 0.000 3.543 98 L HA -0.232 4.108 4.340 0.000 0.000 0.591 98 L C 0.475 177.433 176.870 0.146 0.000 1.028 98 L CA 0.902 55.809 54.840 0.112 0.000 1.086 98 L CB -1.873 40.264 42.059 0.130 0.000 1.124 98 L HN 0.586 nan 8.230 nan 0.000 0.705 99 K N 1.606 122.056 120.400 0.083 0.000 2.156 99 K HA 0.341 4.661 4.320 0.000 0.000 0.242 99 K C 1.077 177.722 176.600 0.075 0.000 1.033 99 K CA 0.433 56.757 56.287 0.062 0.000 0.878 99 K CB 0.589 33.106 32.500 0.028 0.000 1.057 99 K HN 0.866 nan 8.250 nan 0.000 0.505 100 C N -3.881 115.438 119.300 0.031 0.000 5.548 100 C HA 0.211 4.671 4.460 0.000 0.000 0.387 100 C C 1.158 176.128 174.990 -0.033 0.000 0.849 100 C CA -0.185 58.839 59.018 0.010 0.000 2.407 100 C CB -1.415 26.383 27.740 0.098 0.000 2.506 100 C HN 1.064 nan 8.230 nan 0.000 0.368 101 G N 1.214 110.033 108.800 0.032 0.000 2.719 101 G HA2 0.112 4.072 3.960 0.000 0.000 0.454 101 G HA3 0.112 4.072 3.960 0.000 0.000 0.454 101 G C -0.339 174.755 174.900 0.322 0.000 1.353 101 G CA 0.860 46.058 45.100 0.164 0.000 0.923 101 G HN 1.794 nan 8.290 nan 0.000 0.554 102 F N -2.284 117.657 119.950 -0.016 0.000 2.205 102 F HA -0.092 4.435 4.527 0.000 0.000 0.442 102 F C 0.801 176.591 175.800 -0.017 0.000 1.197 102 F CA 0.961 58.953 58.000 -0.012 0.000 1.444 102 F CB -1.049 37.949 39.000 -0.003 0.000 2.233 102 F HN 0.970 nan 8.300 nan 0.000 0.749 103 R N 1.803 122.353 120.500 0.083 0.000 2.596 103 R HA 0.855 5.195 4.340 0.000 0.000 0.267 103 R C 1.060 177.368 176.300 0.013 0.000 1.026 103 R CA 0.094 56.215 56.100 0.036 0.000 1.087 103 R CB 1.375 31.675 30.300 0.001 0.000 1.132 103 R HN 0.441 nan 8.270 nan 0.000 0.531 104 A N 2.295 125.121 122.820 0.011 0.000 1.821 104 A HA 0.025 4.345 4.320 0.000 0.000 0.215 104 A C 2.030 179.605 177.584 -0.014 0.000 1.214 104 A CA 1.394 53.433 52.037 0.003 0.000 0.608 104 A CB -1.777 17.228 19.000 0.007 0.000 0.862 104 A HN 0.928 nan 8.150 nan 0.000 0.448 105 G N 0.499 109.290 108.800 -0.014 0.000 2.574 105 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 105 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 105 G C 0.316 175.197 174.900 -0.030 0.000 1.173 105 G CA 1.498 46.586 45.100 -0.020 0.000 0.772 105 G HN 0.779 nan 8.290 nan 0.000 0.585 106 D N -2.341 118.037 120.400 -0.036 0.000 2.350 106 D HA 0.197 4.837 4.640 0.000 0.000 0.245 106 D C 0.223 176.479 176.300 -0.074 0.000 1.036 106 D CA -0.999 52.970 54.000 -0.051 0.000 0.848 106 D CB 0.896 41.669 40.800 -0.045 0.000 1.307 106 D HN 0.103 nan 8.370 nan 0.000 0.469 107 N N 0.360 118.992 118.700 -0.113 0.000 2.627 107 N HA -0.051 4.689 4.740 0.000 0.000 0.196 107 N C -0.061 175.337 175.510 -0.187 0.000 1.268 107 N CA -0.384 52.544 53.050 -0.203 0.000 0.904 107 N CB -0.028 38.310 38.487 -0.248 0.000 1.016 107 N HN 0.590 nan 8.380 nan 0.000 0.448 108 A N 2.052 124.815 122.820 -0.094 0.000 2.540 108 A HA 0.114 4.434 4.320 0.000 0.000 0.239 108 A C -2.178 175.405 177.584 -0.002 0.000 1.061 108 A CA -0.822 51.185 52.037 -0.050 0.000 0.758 108 A CB 0.099 19.078 19.000 -0.035 0.000 0.991 108 A HN 0.254 nan 8.150 nan 0.000 0.502 109 P HA 0.183 nan 4.420 nan 0.000 0.287 109 P C -0.371 176.965 177.300 0.060 0.000 1.307 109 P CA -0.084 63.088 63.100 0.120 0.000 0.777 109 P CB 0.882 32.659 31.700 0.129 0.000 0.883 110 M N 2.684 122.313 119.600 0.049 0.000 2.219 110 M HA 0.711 5.191 4.480 0.000 0.000 0.280 110 M C 0.566 176.839 176.300 -0.045 0.000 1.189 110 M CA -0.615 54.666 55.300 -0.031 0.000 1.010 110 M CB 0.733 33.284 32.600 -0.082 0.000 1.422 110 M HN 0.428 nan 8.290 nan 0.000 0.504 111 A N -0.007 122.741 122.820 -0.120 0.000 2.601 111 A HA 0.623 4.943 4.320 0.000 0.000 0.291 111 A C -2.204 175.279 177.584 -0.169 0.000 1.075 111 A CA -0.606 51.384 52.037 -0.078 0.000 0.671 111 A CB 0.944 19.940 19.000 -0.006 0.000 1.277 111 A HN 0.658 nan 8.150 nan 0.000 0.417 112 Y N 0.828 121.138 120.300 0.017 0.000 2.721 112 Y HA 0.472 5.022 4.550 0.000 0.000 0.328 112 Y C 0.168 176.081 175.900 0.022 0.000 1.003 112 Y CA -0.426 57.685 58.100 0.018 0.000 1.275 112 Y CB 1.108 39.577 38.460 0.015 0.000 1.097 112 Y HN 0.615 nan 8.280 nan 0.000 0.514 113 I N 3.920 124.579 120.570 0.148 0.000 2.496 113 I HA 0.242 4.412 4.170 0.000 0.000 0.285 113 I C -0.205 175.990 176.117 0.130 0.000 1.080 113 I CA 0.432 61.798 61.300 0.109 0.000 1.404 113 I CB 0.320 38.364 38.000 0.073 0.000 1.403 113 I HN 0.637 nan 8.210 nan 0.000 0.539 114 E N 7.273 127.537 120.200 0.107 0.000 2.375 114 E HA 0.263 4.613 4.350 0.000 0.000 0.280 114 E C -1.689 174.971 176.600 0.101 0.000 0.972 114 E CA -0.781 55.684 56.400 0.108 0.000 0.782 114 E CB 1.189 30.951 29.700 0.104 0.000 1.229 114 E HN 0.597 nan 8.360 nan 0.000 0.439 115 L N 3.391 124.691 121.223 0.129 0.000 2.485 115 L HA 0.063 4.403 4.340 0.000 0.000 0.275 115 L C 1.902 178.887 176.870 0.192 0.000 1.207 115 L CA -0.089 54.861 54.840 0.184 0.000 0.855 115 L CB 0.682 42.913 42.059 0.287 0.000 1.114 115 L HN 0.566 nan 8.230 nan 0.000 0.485 116 V N 1.891 121.936 119.914 0.218 0.000 2.469 116 V HA -0.199 3.921 4.120 0.000 0.000 0.251 116 V C 1.185 177.399 176.094 0.200 0.000 1.064 116 V CA 2.232 64.648 62.300 0.193 0.000 1.066 116 V CB -0.388 31.556 31.823 0.201 0.000 0.667 116 V HN 1.064 nan 8.190 nan 0.000 0.461 117 D N -0.942 119.621 120.400 0.273 0.000 3.179 117 D HA 0.086 4.726 4.640 0.000 0.000 0.267 117 D C 1.388 177.732 176.300 0.073 0.000 1.348 117 D CA -0.327 53.744 54.000 0.118 0.000 0.897 117 D CB 0.128 40.925 40.800 -0.006 0.000 1.062 117 D HN 0.269 nan 8.370 nan 0.000 0.494 118 R N 0.109 120.660 120.500 0.084 0.000 2.146 118 R HA 0.100 4.440 4.340 0.000 0.000 0.206 118 R C 0.039 176.357 176.300 0.031 0.000 1.049 118 R CA 0.073 56.209 56.100 0.061 0.000 1.029 118 R CB 0.052 30.398 30.300 0.077 0.000 0.949 118 R HN 0.052 nan 8.270 nan 0.000 0.471 119 S N 3.040 118.755 115.700 0.025 0.000 2.711 119 S HA 0.029 4.499 4.470 0.000 0.000 0.335 119 S C -0.281 174.322 174.600 0.003 0.000 1.175 119 S CA 0.459 58.665 58.200 0.009 0.000 1.372 119 S CB -0.207 62.998 63.200 0.007 0.000 1.337 119 S HN 0.276 nan 8.310 nan 0.000 0.572 120 E N 0.000 120.200 120.200 0.001 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 -0.005 0.000 0.976 120 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440