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 3i20_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 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.226 0.000 1.302 2 R N -0.347 120.134 120.500 -0.031 0.000 1.568 2 R HA -0.126 4.214 4.340 -0.000 0.000 0.105 2 R C -0.721 175.649 176.300 0.116 0.000 0.913 2 R CA 1.564 57.689 56.100 0.042 0.000 1.926 2 R CB -1.647 28.691 30.300 0.063 0.000 0.534 2 R HN 0.675 nan 8.270 nan 0.000 0.695 3 H N 2.777 121.844 119.070 -0.006 0.000 2.912 3 H HA -0.127 4.429 4.556 -0.000 0.000 0.204 3 H C 0.996 176.320 175.328 -0.007 0.000 0.651 3 H CA 1.746 57.790 56.048 -0.006 0.000 1.480 3 H CB -0.086 29.673 29.762 -0.005 0.000 1.401 3 H HN 0.250 nan 8.280 nan 0.000 0.409 4 R N -0.481 120.064 120.500 0.075 0.000 3.653 4 R HA -0.181 4.159 4.340 -0.000 0.000 0.485 4 R C -0.023 176.292 176.300 0.024 0.000 0.840 4 R CA 1.086 57.205 56.100 0.032 0.000 1.409 4 R CB -1.346 28.971 30.300 0.029 0.000 2.089 4 R HN 0.513 nan 8.270 nan 0.000 0.482 5 K N 1.874 122.293 120.400 0.032 0.000 2.218 5 K HA 0.373 4.693 4.320 -0.000 0.000 0.276 5 K C 0.567 177.170 176.600 0.005 0.000 1.022 5 K CA 0.172 56.468 56.287 0.015 0.000 0.946 5 K CB 1.001 33.510 32.500 0.015 0.000 1.000 5 K HN 0.213 nan 8.250 nan 0.000 0.468 6 S N 0.131 115.827 115.700 -0.007 0.000 2.621 6 S HA 0.841 5.310 4.470 -0.000 0.000 0.302 6 S C -0.047 174.539 174.600 -0.023 0.000 1.093 6 S CA -0.722 57.468 58.200 -0.017 0.000 1.017 6 S CB 1.772 64.957 63.200 -0.025 0.000 1.077 6 S HN 0.867 nan 8.310 nan 0.000 0.517 7 G N 0.901 109.682 108.800 -0.032 0.000 2.951 7 G HA2 0.021 3.981 3.960 -0.000 0.000 0.508 7 G HA3 0.021 3.981 3.960 -0.000 0.000 0.508 7 G C -0.849 174.040 174.900 -0.019 0.000 1.203 7 G CA -1.158 43.920 45.100 -0.036 0.000 1.209 7 G HN 0.764 nan 8.290 nan 0.000 0.552 8 R N 1.330 121.818 120.500 -0.020 0.000 2.347 8 R HA 0.304 4.644 4.340 -0.000 0.000 0.304 8 R C 1.574 177.892 176.300 0.030 0.000 1.072 8 R CA -0.252 55.853 56.100 0.009 0.000 0.980 8 R CB 0.689 31.003 30.300 0.024 0.000 0.986 8 R HN 0.660 nan 8.270 nan 0.000 0.448 9 Q N 4.495 124.309 119.800 0.024 0.000 2.451 9 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 9 Q C 0.115 176.131 176.000 0.026 0.000 0.947 9 Q CA 0.108 55.925 55.803 0.024 0.000 0.937 9 Q CB 0.326 29.069 28.738 0.009 0.000 1.025 9 Q HN 0.571 nan 8.270 nan 0.000 0.511 10 L N 2.191 123.433 121.223 0.032 0.000 4.063 10 L HA -0.302 4.038 4.340 -0.000 0.000 0.468 10 L C -0.389 176.456 176.870 -0.042 0.000 1.118 10 L CA 1.712 56.559 54.840 0.012 0.000 0.814 10 L CB -2.928 39.161 42.059 0.050 0.000 1.754 10 L HN 0.591 nan 8.230 nan 0.000 0.897 11 N N -0.795 117.884 118.700 -0.035 0.000 2.708 11 N HA -0.257 4.483 4.740 -0.000 0.000 0.251 11 N C 0.673 176.125 175.510 -0.096 0.000 1.017 11 N CA 1.312 54.330 53.050 -0.053 0.000 0.742 11 N CB -0.054 38.402 38.487 -0.051 0.000 0.943 11 N HN 0.615 nan 8.380 nan 0.000 0.539 12 R N -0.577 119.867 120.500 -0.093 0.000 3.132 12 R HA 0.486 4.826 4.340 -0.000 0.000 0.257 12 R C -0.947 175.334 176.300 -0.032 0.000 1.203 12 R CA -0.859 55.163 56.100 -0.129 0.000 1.008 12 R CB 0.689 30.825 30.300 -0.272 0.000 1.378 12 R HN 0.187 nan 8.270 nan 0.000 0.448 13 N N -1.305 117.402 118.700 0.012 0.000 2.357 13 N HA 0.174 4.914 4.740 -0.000 0.000 0.284 13 N C -0.251 175.300 175.510 0.067 0.000 1.236 13 N CA -0.663 52.410 53.050 0.039 0.000 0.774 13 N CB 1.769 40.281 38.487 0.041 0.000 1.534 13 N HN 0.324 nan 8.380 nan 0.000 0.478 14 S N 0.686 116.419 115.700 0.056 0.000 2.390 14 S HA -0.246 4.224 4.470 -0.000 0.000 0.234 14 S C 1.573 176.224 174.600 0.085 0.000 1.063 14 S CA 2.462 60.700 58.200 0.064 0.000 1.108 14 S CB -0.463 62.763 63.200 0.043 0.000 0.975 14 S HN 0.736 nan 8.310 nan 0.000 0.442 15 S N 0.836 116.582 115.700 0.077 0.000 2.531 15 S HA -0.309 4.161 4.470 -0.000 0.000 0.235 15 S C 1.559 176.232 174.600 0.122 0.000 1.061 15 S CA 1.825 60.071 58.200 0.077 0.000 1.250 15 S CB -1.346 61.890 63.200 0.061 0.000 1.183 15 S HN 0.772 nan 8.310 nan 0.000 0.413 16 H N 1.877 120.958 119.070 0.018 0.000 2.330 16 H HA -0.202 4.354 4.556 0.000 0.000 0.290 16 H C 2.578 177.918 175.328 0.019 0.000 1.111 16 H CA 2.022 58.074 56.048 0.007 0.000 1.226 16 H CB -0.005 29.756 29.762 -0.002 0.000 1.355 16 H HN 0.214 nan 8.280 nan 0.000 0.485 17 R N 0.050 120.698 120.500 0.246 0.000 2.127 17 R HA -0.266 4.074 4.340 -0.000 0.000 0.228 17 R C 2.560 179.048 176.300 0.313 0.000 1.125 17 R CA 1.963 58.209 56.100 0.243 0.000 0.904 17 R CB -0.756 29.682 30.300 0.229 0.000 0.831 17 R HN 0.521 nan 8.270 nan 0.000 0.431 18 Q N 0.050 119.999 119.800 0.248 0.000 2.028 18 Q HA -0.342 3.998 4.340 -0.000 0.000 0.215 18 Q C 1.917 178.011 176.000 0.158 0.000 1.041 18 Q CA 2.937 58.854 55.803 0.190 0.000 0.897 18 Q CB -0.429 28.371 28.738 0.104 0.000 1.017 18 Q HN 0.460 nan 8.270 nan 0.000 0.418 19 A N 0.907 123.783 122.820 0.094 0.000 1.883 19 A HA -0.380 3.940 4.320 -0.000 0.000 0.222 19 A C 2.196 179.796 177.584 0.027 0.000 1.339 19 A CA 3.400 55.457 52.037 0.033 0.000 0.692 19 A CB -1.347 17.634 19.000 -0.031 0.000 0.845 19 A HN 0.837 nan 8.150 nan 0.000 0.467 20 M N -2.328 117.288 119.600 0.026 0.000 2.149 20 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 20 M C 1.868 178.079 176.300 -0.149 0.000 1.064 20 M CA 2.342 57.593 55.300 -0.082 0.000 1.102 20 M CB -0.542 31.973 32.600 -0.142 0.000 1.369 20 M HN 0.256 nan 8.290 nan 0.000 0.408 21 F N 0.038 120.010 119.950 0.038 0.000 2.456 21 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 21 F C 2.646 178.451 175.800 0.009 0.000 1.104 21 F CA 0.788 58.799 58.000 0.020 0.000 1.435 21 F CB -0.280 38.728 39.000 0.015 0.000 1.078 21 F HN 0.147 nan 8.300 nan 0.000 0.546 22 R N 1.105 121.694 120.500 0.148 0.000 2.088 22 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 22 R C 1.920 178.245 176.300 0.042 0.000 1.136 22 R CA 2.309 58.450 56.100 0.069 0.000 0.926 22 R CB -0.536 29.780 30.300 0.026 0.000 0.837 22 R HN 0.321 nan 8.270 nan 0.000 0.429 23 N N -0.090 118.619 118.700 0.016 0.000 2.205 23 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 23 N C 1.916 177.439 175.510 0.022 0.000 1.015 23 N CA 1.392 54.446 53.050 0.006 0.000 0.862 23 N CB -0.143 38.336 38.487 -0.013 0.000 0.986 23 N HN 0.287 nan 8.380 nan 0.000 0.429 24 M N 1.091 120.703 119.600 0.020 0.000 2.175 24 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 24 M C 2.203 178.550 176.300 0.077 0.000 1.063 24 M CA 1.076 56.398 55.300 0.036 0.000 1.119 24 M CB 0.025 32.629 32.600 0.006 0.000 1.377 24 M HN 0.189 nan 8.290 nan 0.000 0.415 25 A N -0.098 122.777 122.820 0.092 0.000 1.933 25 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 25 A C 2.195 179.811 177.584 0.054 0.000 1.175 25 A CA 1.767 53.851 52.037 0.078 0.000 0.628 25 A CB -1.597 17.445 19.000 0.070 0.000 0.814 25 A HN 0.595 nan 8.150 nan 0.000 0.444 26 G N -0.699 108.126 108.800 0.041 0.000 2.484 26 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 26 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 26 G C 1.832 176.760 174.900 0.047 0.000 1.219 26 G CA 1.264 46.382 45.100 0.029 0.000 0.791 26 G HN 0.451 nan 8.290 nan 0.000 0.550 27 S N 0.227 115.973 115.700 0.077 0.000 2.389 27 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 27 S C 2.216 176.920 174.600 0.173 0.000 1.052 27 S CA 1.521 59.816 58.200 0.158 0.000 1.053 27 S CB -0.364 62.934 63.200 0.163 0.000 0.886 27 S HN 0.274 nan 8.310 nan 0.000 0.456 28 L N 1.402 122.697 121.223 0.119 0.000 2.046 28 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 28 L C 2.101 179.030 176.870 0.098 0.000 1.077 28 L CA 1.577 56.487 54.840 0.116 0.000 0.747 28 L CB -0.643 41.474 42.059 0.097 0.000 0.896 28 L HN 0.158 nan 8.230 nan 0.000 0.432 29 V N -0.359 119.595 119.914 0.066 0.000 2.667 29 V HA -0.174 3.945 4.120 -0.000 0.000 0.252 29 V C 2.683 178.785 176.094 0.012 0.000 1.065 29 V CA 1.642 63.969 62.300 0.046 0.000 1.083 29 V CB -0.645 31.195 31.823 0.029 0.000 0.692 29 V HN 0.492 nan 8.190 nan 0.000 0.468 30 R N 0.172 120.657 120.500 -0.025 0.000 2.060 30 R HA -0.109 4.231 4.340 -0.000 0.000 0.225 30 R C 2.157 178.340 176.300 -0.195 0.000 1.155 30 R CA 1.843 57.845 56.100 -0.163 0.000 0.930 30 R CB -0.258 29.858 30.300 -0.307 0.000 0.829 30 R HN 0.587 nan 8.270 nan 0.000 0.433 31 H N 0.159 119.252 119.070 0.038 0.000 2.539 31 H HA 0.195 4.751 4.556 -0.000 0.000 0.267 31 H C 0.106 175.461 175.328 0.046 0.000 0.982 31 H CA 0.712 56.783 56.048 0.038 0.000 1.146 31 H CB 0.487 30.273 29.762 0.040 0.000 1.382 31 H HN 0.406 nan 8.280 nan 0.000 0.577 32 E N -0.958 119.330 120.200 0.146 0.000 3.649 32 E HA -0.245 4.105 4.350 -0.000 0.000 0.305 32 E C -0.629 176.049 176.600 0.131 0.000 0.760 32 E CA 1.231 57.707 56.400 0.127 0.000 1.038 32 E CB -1.345 28.415 29.700 0.100 0.000 1.531 32 E HN 0.423 nan 8.360 nan 0.000 0.459 33 I N -0.177 120.481 120.570 0.147 0.000 2.692 33 I HA 0.485 4.655 4.170 -0.000 0.000 0.293 33 I C -0.331 175.871 176.117 0.141 0.000 1.200 33 I CA -0.906 60.474 61.300 0.133 0.000 1.036 33 I CB 1.737 39.795 38.000 0.097 0.000 1.258 33 I HN 0.107 nan 8.210 nan 0.000 0.421 34 I N 0.426 121.085 120.570 0.150 0.000 2.894 34 I HA 0.637 4.807 4.170 -0.000 0.000 0.302 34 I C -0.950 175.238 176.117 0.119 0.000 1.188 34 I CA -0.943 60.424 61.300 0.112 0.000 1.014 34 I CB 2.236 40.272 38.000 0.059 0.000 1.242 34 I HN 0.498 nan 8.210 nan 0.000 0.430 35 K N 2.224 122.640 120.400 0.026 0.000 2.156 35 K HA 0.704 5.024 4.320 -0.000 0.000 0.271 35 K C -1.001 175.501 176.600 -0.164 0.000 0.995 35 K CA -0.049 56.101 56.287 -0.228 0.000 0.890 35 K CB 1.613 33.883 32.500 -0.383 0.000 1.073 35 K HN 0.916 nan 8.250 nan 0.000 0.454 36 T N 0.637 115.076 114.554 -0.191 0.000 2.749 36 T HA 0.149 4.499 4.350 -0.000 0.000 0.310 36 T C -1.077 173.540 174.700 -0.138 0.000 1.496 36 T CA -0.528 61.495 62.100 -0.128 0.000 1.006 36 T CB 1.091 69.915 68.868 -0.074 0.000 1.457 36 T HN 0.786 nan 8.240 nan 0.000 0.497 37 T N 1.638 116.129 114.554 -0.105 0.000 2.937 37 T HA 0.154 4.504 4.350 -0.000 0.000 0.316 37 T C 1.421 176.072 174.700 -0.083 0.000 1.079 37 T CA -0.370 61.671 62.100 -0.099 0.000 1.131 37 T CB 0.384 69.209 68.868 -0.071 0.000 1.000 37 T HN 0.415 nan 8.240 nan 0.000 0.549 38 L N 3.648 124.813 121.223 -0.097 0.000 2.056 38 L HA 0.202 4.542 4.340 -0.000 0.000 0.207 38 L C -0.839 176.011 176.870 -0.034 0.000 1.078 38 L CA 1.201 55.995 54.840 -0.078 0.000 0.749 38 L CB -2.052 39.944 42.059 -0.105 0.000 0.901 38 L HN 0.564 nan 8.230 nan 0.000 0.433 39 P HA -0.162 nan 4.420 nan 0.000 0.215 39 P C 1.546 178.878 177.300 0.054 0.000 1.157 39 P CA 1.638 64.743 63.100 0.010 0.000 0.863 39 P CB 0.059 31.765 31.700 0.009 0.000 0.787 40 K N -0.230 120.205 120.400 0.059 0.000 1.978 40 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 40 K C 2.217 178.918 176.600 0.170 0.000 1.049 40 K CA 1.791 58.160 56.287 0.137 0.000 0.939 40 K CB -1.082 31.429 32.500 0.019 0.000 0.721 40 K HN -0.045 nan 8.250 nan 0.000 0.441 41 A N 1.598 124.463 122.820 0.074 0.000 1.929 41 A HA -0.318 4.002 4.320 -0.000 0.000 0.221 41 A C 1.918 179.536 177.584 0.057 0.000 1.211 41 A CA 2.255 54.327 52.037 0.059 0.000 0.657 41 A CB -0.567 18.439 19.000 0.009 0.000 0.827 41 A HN 0.286 nan 8.150 nan 0.000 0.462 42 K N -1.154 119.268 120.400 0.038 0.000 2.439 42 K HA -0.022 4.298 4.320 -0.000 0.000 0.197 42 K C 1.723 178.324 176.600 0.003 0.000 1.041 42 K CA 0.860 57.155 56.287 0.013 0.000 0.970 42 K CB 0.079 32.579 32.500 -0.001 0.000 0.773 42 K HN 0.478 nan 8.250 nan 0.000 0.479 43 E N 0.144 120.364 120.200 0.033 0.000 2.201 43 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 43 E C 1.740 178.266 176.600 -0.122 0.000 0.957 43 E CA 0.219 56.568 56.400 -0.084 0.000 0.858 43 E CB 0.115 29.736 29.700 -0.133 0.000 0.816 43 E HN 0.094 nan 8.360 nan 0.000 0.475 44 L N 2.050 123.338 121.223 0.108 0.000 2.081 44 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 44 L C 2.170 179.061 176.870 0.036 0.000 1.080 44 L CA 1.657 56.594 54.840 0.161 0.000 0.754 44 L CB -0.400 41.785 42.059 0.209 0.000 0.893 44 L HN -0.016 nan 8.230 nan 0.000 0.433 45 R N -0.822 119.684 120.500 0.011 0.000 2.113 45 R HA -0.186 4.154 4.340 -0.000 0.000 0.244 45 R C 2.253 178.534 176.300 -0.032 0.000 1.142 45 R CA 1.952 58.047 56.100 -0.007 0.000 0.953 45 R CB -0.406 29.882 30.300 -0.020 0.000 0.860 45 R HN 0.423 nan 8.270 nan 0.000 0.438 46 R N 0.097 120.552 120.500 -0.076 0.000 2.193 46 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 46 R C 2.050 178.298 176.300 -0.086 0.000 1.110 46 R CA 1.181 57.227 56.100 -0.089 0.000 0.988 46 R CB -0.044 30.177 30.300 -0.131 0.000 0.871 46 R HN 0.173 nan 8.270 nan 0.000 0.458 47 V N -0.585 119.274 119.914 -0.092 0.000 2.685 47 V HA -0.061 4.059 4.120 -0.000 0.000 0.244 47 V C 2.171 178.255 176.094 -0.016 0.000 1.054 47 V CA 0.755 63.020 62.300 -0.059 0.000 1.076 47 V CB 0.104 31.899 31.823 -0.047 0.000 0.725 47 V HN -0.006 nan 8.190 nan 0.000 0.467 48 V N 0.053 119.968 119.914 0.002 0.000 2.273 48 V HA -0.142 3.978 4.120 -0.000 0.000 0.242 48 V C 2.476 178.559 176.094 -0.018 0.000 1.035 48 V CA 1.731 64.034 62.300 0.005 0.000 1.013 48 V CB -0.536 31.305 31.823 0.031 0.000 0.652 48 V HN 0.527 nan 8.190 nan 0.000 0.452 49 E N 0.150 120.357 120.200 0.013 0.000 2.136 49 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 49 E C -0.263 176.334 176.600 -0.004 0.000 1.019 49 E CA 2.075 58.517 56.400 0.070 0.000 0.819 49 E CB -1.246 28.534 29.700 0.134 0.000 0.739 49 E HN 0.541 nan 8.360 nan 0.000 0.458 50 P HA -0.099 nan 4.420 nan 0.000 0.219 50 P C 1.332 178.581 177.300 -0.086 0.000 1.150 50 P CA 0.644 63.722 63.100 -0.037 0.000 0.814 50 P CB 0.072 31.759 31.700 -0.022 0.000 0.787 51 L N -0.693 120.476 121.223 -0.090 0.000 2.012 51 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 51 L C 2.351 179.088 176.870 -0.223 0.000 1.073 51 L CA 1.796 56.565 54.840 -0.119 0.000 0.748 51 L CB -1.422 40.587 42.059 -0.083 0.000 0.891 51 L HN -0.056 nan 8.230 nan 0.000 0.431 52 I N -1.186 119.225 120.570 -0.264 0.000 2.099 52 I HA -0.341 3.829 4.170 -0.000 0.000 0.239 52 I C 2.117 177.980 176.117 -0.425 0.000 1.066 52 I CA 1.842 62.904 61.300 -0.397 0.000 1.324 52 I CB -0.993 36.641 38.000 -0.609 0.000 1.037 52 I HN 0.237 nan 8.210 nan 0.000 0.401 53 T N 1.585 115.894 114.554 -0.407 0.000 2.896 53 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 53 T C 1.672 176.286 174.700 -0.143 0.000 1.104 53 T CA 1.081 63.043 62.100 -0.231 0.000 1.115 53 T CB -0.278 68.554 68.868 -0.060 0.000 0.843 53 T HN 0.163 nan 8.240 nan 0.000 0.523 54 L N 1.197 122.316 121.223 -0.174 0.000 2.102 54 L HA 0.429 4.769 4.340 -0.000 0.000 0.202 54 L C 2.455 179.211 176.870 -0.190 0.000 1.076 54 L CA 1.349 56.121 54.840 -0.114 0.000 0.761 54 L CB -1.127 40.882 42.059 -0.083 0.000 0.921 54 L HN 0.182 nan 8.230 nan 0.000 0.444 55 A N -0.782 121.721 122.820 -0.528 0.000 2.248 55 A HA -0.099 4.221 4.320 -0.000 0.000 0.210 55 A C 1.997 179.439 177.584 -0.237 0.000 1.174 55 A CA 0.761 52.270 52.037 -0.880 0.000 0.750 55 A CB -0.619 17.671 19.000 -1.182 0.000 0.780 55 A HN 0.421 nan 8.150 nan 0.000 0.478 56 K N -0.201 120.117 120.400 -0.136 0.000 2.211 56 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 56 K C -0.183 176.443 176.600 0.043 0.000 1.050 56 K CA 0.831 57.100 56.287 -0.030 0.000 0.945 56 K CB -0.092 32.392 32.500 -0.025 0.000 0.732 56 K HN 0.337 nan 8.250 nan 0.000 0.451 57 T N 1.820 116.422 114.554 0.081 0.000 2.809 57 T HA 0.109 4.459 4.350 -0.000 0.000 0.296 57 T C -0.883 173.957 174.700 0.233 0.000 1.015 57 T CA -0.716 61.458 62.100 0.124 0.000 0.954 57 T CB 1.604 70.527 68.868 0.092 0.000 0.950 57 T HN -0.048 nan 8.240 nan 0.000 0.450 58 D N 2.690 123.208 120.400 0.197 0.000 2.264 58 D HA 0.528 5.168 4.640 -0.000 0.000 0.250 58 D C -0.062 176.261 176.300 0.038 0.000 1.113 58 D CA 0.260 54.359 54.000 0.164 0.000 0.871 58 D CB 0.811 41.679 40.800 0.113 0.000 1.167 58 D HN 0.608 nan 8.370 nan 0.000 0.447 59 S N 1.325 116.994 115.700 -0.052 0.000 2.655 59 S HA 0.246 4.716 4.470 -0.000 0.000 0.266 59 S C 0.393 174.909 174.600 -0.139 0.000 1.149 59 S CA -0.619 57.543 58.200 -0.063 0.000 0.818 59 S CB 0.716 63.911 63.200 -0.008 0.000 1.130 59 S HN 0.056 nan 8.310 nan 0.000 0.476 60 V N 1.554 121.406 119.914 -0.103 0.000 2.273 60 V HA 0.068 4.188 4.120 -0.000 0.000 0.242 60 V C 3.120 179.160 176.094 -0.090 0.000 1.035 60 V CA 2.326 64.553 62.300 -0.120 0.000 1.013 60 V CB -1.651 30.119 31.823 -0.089 0.000 0.652 60 V HN 1.072 nan 8.190 nan 0.000 0.452 61 A N 0.791 123.585 122.820 -0.043 0.000 1.873 61 A HA -0.414 3.905 4.320 -0.000 0.000 0.219 61 A C 1.983 179.577 177.584 0.016 0.000 1.269 61 A CA 2.993 55.026 52.037 -0.008 0.000 0.671 61 A CB -1.364 17.641 19.000 0.008 0.000 0.842 61 A HN 0.713 nan 8.150 nan 0.000 0.460 62 N N -1.269 117.453 118.700 0.037 0.000 2.149 62 N HA -0.186 4.553 4.740 -0.000 0.000 0.188 62 N C 2.030 177.647 175.510 0.179 0.000 1.019 62 N CA 1.273 54.407 53.050 0.140 0.000 0.857 62 N CB -0.179 38.440 38.487 0.220 0.000 0.997 62 N HN 0.484 nan 8.380 nan 0.000 0.426 63 R N 0.748 121.167 120.500 -0.135 0.000 2.092 63 R HA 0.063 4.403 4.340 -0.000 0.000 0.231 63 R C 2.216 178.538 176.300 0.036 0.000 1.119 63 R CA 0.773 56.705 56.100 -0.281 0.000 0.970 63 R CB 0.087 30.059 30.300 -0.546 0.000 0.864 63 R HN 0.212 nan 8.270 nan 0.000 0.440 64 R N 0.513 121.019 120.500 0.011 0.000 2.070 64 R HA -0.151 4.189 4.340 -0.000 0.000 0.233 64 R C 2.212 178.615 176.300 0.172 0.000 1.137 64 R CA 1.037 57.172 56.100 0.059 0.000 0.945 64 R CB -0.935 29.369 30.300 0.007 0.000 0.845 64 R HN 0.143 nan 8.270 nan 0.000 0.430 65 L N 1.160 122.466 121.223 0.137 0.000 1.951 65 L HA -0.192 4.148 4.340 -0.000 0.000 0.222 65 L C 2.288 179.261 176.870 0.172 0.000 1.078 65 L CA 2.321 57.244 54.840 0.139 0.000 0.778 65 L CB -1.291 40.839 42.059 0.119 0.000 0.893 65 L HN 0.250 nan 8.230 nan 0.000 0.436 66 A N -1.915 121.038 122.820 0.221 0.000 2.186 66 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 66 A C 2.180 179.890 177.584 0.210 0.000 1.159 66 A CA 1.722 53.888 52.037 0.216 0.000 0.680 66 A CB -1.107 18.093 19.000 0.333 0.000 0.787 66 A HN 0.609 nan 8.150 nan 0.000 0.467 67 F N 0.013 120.020 119.950 0.095 0.000 2.473 67 F HA 0.259 4.786 4.527 -0.000 0.000 0.294 67 F C 2.267 178.095 175.800 0.047 0.000 1.103 67 F CA 0.712 58.751 58.000 0.065 0.000 1.442 67 F CB -0.131 38.892 39.000 0.039 0.000 1.097 67 F HN 0.214 nan 8.300 nan 0.000 0.547 68 A N 1.515 124.419 122.820 0.140 0.000 1.898 68 A HA -0.003 4.316 4.320 -0.000 0.000 0.216 68 A C 1.429 178.988 177.584 -0.041 0.000 1.181 68 A CA 0.581 52.654 52.037 0.060 0.000 0.620 68 A CB -0.455 18.614 19.000 0.114 0.000 0.819 68 A HN 0.300 nan 8.150 nan 0.000 0.442 69 R N -1.204 119.286 120.500 -0.018 0.000 2.546 69 R HA 0.414 4.754 4.340 -0.000 0.000 0.266 69 R C 1.148 177.399 176.300 -0.082 0.000 1.086 69 R CA 0.628 56.710 56.100 -0.030 0.000 1.160 69 R CB -0.325 29.978 30.300 0.004 0.000 1.138 69 R HN 0.715 nan 8.270 nan 0.000 0.567 70 T N -2.685 111.826 114.554 -0.072 0.000 12.057 70 T HA -0.351 3.999 4.350 -0.000 0.000 0.412 70 T C 0.847 175.431 174.700 -0.193 0.000 1.495 70 T CA 1.503 63.548 62.100 -0.091 0.000 2.454 70 T CB -1.117 67.719 68.868 -0.053 0.000 2.808 70 T HN 0.805 nan 8.240 nan 0.000 0.847 71 R N 2.406 122.676 120.500 -0.384 0.000 3.484 71 R HA -0.120 4.220 4.340 -0.000 0.000 0.260 71 R C -0.574 175.390 176.300 -0.559 0.000 1.053 71 R CA 1.639 57.340 56.100 -0.665 0.000 0.703 71 R CB -1.956 28.128 30.300 -0.360 0.000 1.089 71 R HN 1.121 nan 8.270 nan 0.000 0.459 72 D N -2.113 118.038 120.400 -0.415 0.000 2.764 72 D HA 0.257 4.897 4.640 -0.000 0.000 0.227 72 D C 0.060 176.391 176.300 0.052 0.000 1.347 72 D CA -0.642 53.292 54.000 -0.109 0.000 0.953 72 D CB 0.743 41.506 40.800 -0.062 0.000 1.476 72 D HN 0.096 nan 8.370 nan 0.000 0.585 73 N N 1.997 120.812 118.700 0.192 0.000 2.270 73 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 73 N C 1.355 176.945 175.510 0.132 0.000 1.016 73 N CA 0.445 53.638 53.050 0.239 0.000 0.870 73 N CB 0.210 38.843 38.487 0.243 0.000 0.979 73 N HN 0.593 nan 8.380 nan 0.000 0.431 74 E N 1.020 121.270 120.200 0.083 0.000 2.065 74 E HA -0.250 4.100 4.350 -0.000 0.000 0.201 74 E C 1.793 178.428 176.600 0.058 0.000 1.016 74 E CA 1.665 58.096 56.400 0.053 0.000 0.818 74 E CB -0.074 29.641 29.700 0.024 0.000 0.749 74 E HN 0.550 nan 8.360 nan 0.000 0.453 75 I N -1.809 118.794 120.570 0.055 0.000 3.059 75 I HA -0.017 4.152 4.170 -0.000 0.000 0.270 75 I C 2.116 178.292 176.117 0.097 0.000 1.238 75 I CA 0.384 61.715 61.300 0.052 0.000 1.478 75 I CB 0.302 38.317 38.000 0.025 0.000 1.097 75 I HN -0.041 nan 8.210 nan 0.000 0.455 76 V N 1.188 121.191 119.914 0.149 0.000 3.141 76 V HA 0.031 4.151 4.120 -0.000 0.000 0.265 76 V C 2.543 178.822 176.094 0.309 0.000 1.126 76 V CA 1.501 63.958 62.300 0.262 0.000 1.141 76 V CB -0.367 31.646 31.823 0.317 0.000 0.743 76 V HN 0.577 nan 8.190 nan 0.000 0.492 77 A N -0.285 122.647 122.820 0.186 0.000 1.903 77 A HA -0.088 4.232 4.320 -0.000 0.000 0.213 77 A C 2.274 179.949 177.584 0.152 0.000 1.185 77 A CA 1.573 53.701 52.037 0.151 0.000 0.628 77 A CB -0.429 18.623 19.000 0.086 0.000 0.830 77 A HN 0.529 nan 8.150 nan 0.000 0.446 78 K N -0.564 119.898 120.400 0.103 0.000 2.103 78 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 78 K C 0.007 176.634 176.600 0.044 0.000 1.052 78 K CA 0.197 56.519 56.287 0.058 0.000 0.945 78 K CB -0.362 32.154 32.500 0.027 0.000 0.722 78 K HN 0.433 nan 8.250 nan 0.000 0.443 79 L N 1.021 122.261 121.223 0.028 0.000 2.467 79 L HA 0.027 4.367 4.340 -0.000 0.000 0.270 79 L C 0.477 177.356 176.870 0.015 0.000 1.205 79 L CA 0.267 55.035 54.840 -0.119 0.000 0.828 79 L CB 0.044 41.922 42.059 -0.302 0.000 1.101 79 L HN 0.260 nan 8.230 nan 0.000 0.479 80 F N -1.393 118.559 119.950 0.003 0.000 2.522 80 F HA -0.388 4.139 4.527 0.000 0.000 0.726 80 F C 1.748 177.545 175.800 -0.005 0.000 0.486 80 F CA 1.650 59.651 58.000 0.001 0.000 0.817 80 F CB -1.273 37.731 39.000 0.008 0.000 1.661 80 F HN 0.582 nan 8.300 nan 0.000 0.273 81 N N 0.169 118.997 118.700 0.212 0.000 2.092 81 N HA -0.032 4.708 4.740 -0.000 0.000 0.189 81 N C 1.734 177.271 175.510 0.046 0.000 1.040 81 N CA 1.816 54.927 53.050 0.103 0.000 0.845 81 N CB -0.334 38.200 38.487 0.077 0.000 1.017 81 N HN 0.687 nan 8.380 nan 0.000 0.426 82 E N -0.584 119.630 120.200 0.024 0.000 2.083 82 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 82 E C 1.623 178.180 176.600 -0.071 0.000 0.950 82 E CA -0.042 56.342 56.400 -0.026 0.000 0.849 82 E CB 0.059 29.744 29.700 -0.025 0.000 0.827 82 E HN -0.062 nan 8.360 nan 0.000 0.465 83 L N 0.971 122.157 121.223 -0.062 0.000 2.056 83 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 83 L C 2.192 179.024 176.870 -0.063 0.000 1.078 83 L CA 2.009 56.798 54.840 -0.085 0.000 0.749 83 L CB -1.272 40.793 42.059 0.009 0.000 0.901 83 L HN 0.301 nan 8.230 nan 0.000 0.433 84 G N 0.848 109.604 108.800 -0.073 0.000 2.777 84 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 84 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 84 G C -0.579 174.308 174.900 -0.021 0.000 1.295 84 G CA 1.269 46.329 45.100 -0.066 0.000 0.800 84 G HN 0.349 nan 8.290 nan 0.000 0.637 85 P HA -0.191 nan 4.420 nan 0.000 0.216 85 P C 1.722 178.986 177.300 -0.060 0.000 1.153 85 P CA 1.783 64.872 63.100 -0.019 0.000 0.858 85 P CB -0.179 31.512 31.700 -0.015 0.000 0.789 86 R N -0.348 120.058 120.500 -0.156 0.000 2.094 86 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 86 R C 1.594 177.726 176.300 -0.280 0.000 1.137 86 R CA 1.725 57.643 56.100 -0.304 0.000 0.943 86 R CB -0.793 29.184 30.300 -0.537 0.000 0.850 86 R HN 0.086 nan 8.270 nan 0.000 0.433 87 F N 0.373 120.333 119.950 0.015 0.000 2.663 87 F HA 0.360 4.887 4.527 -0.000 0.000 0.299 87 F C 1.541 177.382 175.800 0.068 0.000 1.143 87 F CA -0.036 58.008 58.000 0.073 0.000 1.387 87 F CB 0.113 39.175 39.000 0.103 0.000 1.019 87 F HN 0.145 nan 8.300 nan 0.000 0.523 88 A N -0.209 122.701 122.820 0.149 0.000 2.178 88 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 88 A C 1.564 179.216 177.584 0.114 0.000 1.157 88 A CA 1.485 53.586 52.037 0.107 0.000 0.689 88 A CB -0.670 18.363 19.000 0.055 0.000 0.787 88 A HN 0.261 nan 8.150 nan 0.000 0.465 89 S N -1.341 114.439 115.700 0.134 0.000 2.617 89 S HA 0.552 5.022 4.470 -0.000 0.000 0.237 89 S C -0.279 174.391 174.600 0.118 0.000 1.142 89 S CA -0.653 57.610 58.200 0.104 0.000 1.167 89 S CB -0.034 63.209 63.200 0.072 0.000 1.068 89 S HN 0.437 nan 8.310 nan 0.000 0.470 90 R N 0.626 121.225 120.500 0.164 0.000 2.502 90 R HA 0.692 5.032 4.340 -0.000 0.000 0.298 90 R C 1.123 177.462 176.300 0.064 0.000 1.018 90 R CA 0.068 56.247 56.100 0.131 0.000 0.899 90 R CB 0.855 31.295 30.300 0.234 0.000 1.181 90 R HN 0.261 nan 8.270 nan 0.000 0.444 91 A N 3.348 126.155 122.820 -0.022 0.000 1.882 91 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 91 A C 1.022 178.513 177.584 -0.155 0.000 1.253 91 A CA 2.135 54.136 52.037 -0.061 0.000 0.664 91 A CB -0.692 18.261 19.000 -0.078 0.000 0.838 91 A HN 0.842 nan 8.150 nan 0.000 0.460 92 G N -5.487 103.064 108.800 -0.415 0.000 2.510 92 G HA2 0.538 4.498 3.960 -0.000 0.000 0.277 92 G HA3 0.538 4.498 3.960 -0.000 0.000 0.277 92 G C 0.659 174.933 174.900 -1.045 0.000 1.223 92 G CA 0.606 45.163 45.100 -0.906 0.000 0.887 92 G HN 1.894 nan 8.290 nan 0.000 0.485 93 G N -1.070 107.245 108.800 -0.809 0.000 2.333 93 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.296 93 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.296 93 G C 0.526 175.074 174.900 -0.586 0.000 1.059 93 G CA 1.033 45.836 45.100 -0.495 0.000 1.050 93 G HN 1.042 nan 8.290 nan 0.000 0.508 94 Y N -0.347 119.728 120.300 -0.375 0.000 2.632 94 Y HA 0.273 4.823 4.550 0.000 0.000 0.301 94 Y C 1.865 177.515 175.900 -0.417 0.000 1.172 94 Y CA 1.058 58.709 58.100 -0.749 0.000 1.328 94 Y CB 0.297 38.143 38.460 -1.023 0.000 1.016 94 Y HN 0.295 nan 8.280 nan 0.000 0.529 95 T N 0.776 115.238 114.554 -0.153 0.000 2.900 95 T HA 0.607 4.957 4.350 -0.000 0.000 0.295 95 T C -0.580 174.096 174.700 -0.040 0.000 1.044 95 T CA -1.041 61.029 62.100 -0.049 0.000 0.995 95 T CB 1.818 70.678 68.868 -0.013 0.000 1.072 95 T HN 0.213 nan 8.240 nan 0.000 0.473 96 R N 1.703 122.205 120.500 0.003 0.000 2.888 96 R HA 0.844 5.184 4.340 -0.000 0.000 0.266 96 R C -1.269 175.047 176.300 0.027 0.000 1.020 96 R CA -1.017 55.087 56.100 0.006 0.000 0.963 96 R CB 1.417 31.724 30.300 0.012 0.000 1.197 96 R HN 0.435 nan 8.270 nan 0.000 0.481 97 I N 2.017 122.601 120.570 0.023 0.000 2.545 97 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 97 I C -0.918 175.225 176.117 0.043 0.000 1.040 97 I CA -1.113 60.207 61.300 0.034 0.000 1.068 97 I CB 2.135 40.142 38.000 0.011 0.000 1.251 97 I HN 0.450 nan 8.210 nan 0.000 0.424 98 L N 6.292 127.561 121.223 0.078 0.000 2.377 98 L HA 0.390 4.730 4.340 -0.000 0.000 0.270 98 L C -0.319 176.602 176.870 0.086 0.000 0.991 98 L CA -0.733 54.162 54.840 0.093 0.000 0.851 98 L CB 1.361 43.497 42.059 0.129 0.000 1.218 98 L HN 0.466 nan 8.230 nan 0.000 0.420 99 K N 1.809 122.224 120.400 0.025 0.000 2.368 99 K HA 0.178 4.498 4.320 -0.000 0.000 0.282 99 K C 0.542 177.138 176.600 -0.007 0.000 1.035 99 K CA -0.289 55.979 56.287 -0.032 0.000 0.973 99 K CB 0.836 33.302 32.500 -0.056 0.000 0.957 99 K HN 0.784 nan 8.250 nan 0.000 0.474 100 C N 0.034 119.299 119.300 -0.058 0.000 3.240 100 C HA 0.386 4.846 4.460 -0.000 0.000 0.271 100 C C 0.728 175.686 174.990 -0.053 0.000 1.534 100 C CA -0.407 58.612 59.018 0.002 0.000 1.796 100 C CB -1.078 26.701 27.740 0.065 0.000 2.892 100 C HN 1.010 nan 8.230 nan 0.000 0.566 101 G N 1.566 110.247 108.800 -0.198 0.000 2.666 101 G HA2 0.045 4.005 3.960 -0.000 0.000 0.185 101 G HA3 0.045 4.005 3.960 -0.000 0.000 0.185 101 G C -0.419 174.431 174.900 -0.083 0.000 0.483 101 G CA 0.359 45.251 45.100 -0.346 0.000 0.902 101 G HN 1.503 nan 8.290 nan 0.000 0.380 102 F N -1.571 118.362 119.950 -0.029 0.000 2.155 102 F HA -0.145 4.382 4.527 -0.000 0.000 0.483 102 F C 0.803 176.586 175.800 -0.027 0.000 1.244 102 F CA 0.768 58.753 58.000 -0.025 0.000 1.560 102 F CB -0.764 38.227 39.000 -0.014 0.000 2.469 102 F HN 0.962 nan 8.300 nan 0.000 0.732 103 R N 2.272 122.834 120.500 0.102 0.000 2.539 103 R HA 0.643 4.983 4.340 -0.000 0.000 0.275 103 R C 1.124 177.468 176.300 0.073 0.000 1.077 103 R CA 0.435 56.566 56.100 0.052 0.000 1.097 103 R CB 1.106 31.410 30.300 0.007 0.000 1.018 103 R HN 0.724 nan 8.270 nan 0.000 0.483 104 A N 3.289 126.137 122.820 0.046 0.000 1.874 104 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 104 A C 2.013 179.612 177.584 0.024 0.000 1.189 104 A CA 1.223 53.282 52.037 0.036 0.000 0.615 104 A CB -1.045 17.970 19.000 0.024 0.000 0.830 104 A HN 0.936 nan 8.150 nan 0.000 0.443 105 G N 0.442 109.253 108.800 0.017 0.000 2.469 105 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 105 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 105 G C 0.795 175.702 174.900 0.012 0.000 1.136 105 G CA 1.733 46.840 45.100 0.011 0.000 0.759 105 G HN 0.727 nan 8.290 nan 0.000 0.562 106 D N -2.755 117.657 120.400 0.019 0.000 2.672 106 D HA -0.007 4.633 4.640 -0.000 0.000 0.287 106 D C 0.489 176.814 176.300 0.040 0.000 1.559 106 D CA -0.213 53.799 54.000 0.021 0.000 0.796 106 D CB -1.799 39.008 40.800 0.012 0.000 1.181 106 D HN 0.256 nan 8.370 nan 0.000 0.458 107 N N -0.029 118.708 118.700 0.061 0.000 2.693 107 N HA -0.262 4.477 4.740 -0.000 0.000 0.249 107 N C -0.490 175.128 175.510 0.181 0.000 1.119 107 N CA 0.505 53.628 53.050 0.121 0.000 0.717 107 N CB -0.829 37.705 38.487 0.077 0.000 1.071 107 N HN 0.472 nan 8.380 nan 0.000 0.555 108 A N 1.204 124.083 122.820 0.098 0.000 2.354 108 A HA 0.397 4.717 4.320 -0.000 0.000 0.281 108 A C -1.942 175.625 177.584 -0.028 0.000 1.174 108 A CA -1.066 50.996 52.037 0.041 0.000 0.828 108 A CB 0.539 19.536 19.000 -0.004 0.000 1.099 108 A HN 0.238 nan 8.150 nan 0.000 0.516 109 P HA 0.066 nan 4.420 nan 0.000 0.262 109 P C -0.541 176.585 177.300 -0.291 0.000 1.182 109 P CA 0.442 63.288 63.100 -0.423 0.000 0.761 109 P CB 0.559 32.060 31.700 -0.332 0.000 0.795 110 M N 1.877 121.274 119.600 -0.339 0.000 2.775 110 M HA 0.818 5.298 4.480 -0.000 0.000 0.296 110 M C -0.096 176.052 176.300 -0.253 0.000 1.248 110 M CA -1.154 53.996 55.300 -0.250 0.000 0.800 110 M CB 1.824 34.287 32.600 -0.229 0.000 1.765 110 M HN 0.550 nan 8.290 nan 0.000 0.472 111 A N 0.005 122.651 122.820 -0.289 0.000 2.522 111 A HA 0.646 4.966 4.320 -0.000 0.000 0.291 111 A C -2.443 174.907 177.584 -0.390 0.000 1.039 111 A CA -0.678 51.203 52.037 -0.260 0.000 0.643 111 A CB 0.672 19.596 19.000 -0.126 0.000 1.310 111 A HN 0.613 nan 8.150 nan 0.000 0.436 112 Y N -0.030 120.257 120.300 -0.021 0.000 2.341 112 Y HA 0.702 5.252 4.550 -0.000 0.000 0.337 112 Y C 0.182 176.083 175.900 0.001 0.000 1.014 112 Y CA -0.471 57.624 58.100 -0.008 0.000 1.111 112 Y CB 1.890 40.348 38.460 -0.003 0.000 1.194 112 Y HN 0.672 nan 8.280 nan 0.000 0.462 113 I N 4.694 125.360 120.570 0.160 0.000 2.466 113 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 113 I C -1.236 174.953 176.117 0.120 0.000 1.026 113 I CA -0.483 60.883 61.300 0.111 0.000 1.078 113 I CB 1.392 39.434 38.000 0.070 0.000 1.249 113 I HN 0.869 nan 8.210 nan 0.000 0.429 114 E N 7.111 127.373 120.200 0.103 0.000 2.393 114 E HA 0.505 4.855 4.350 -0.000 0.000 0.273 114 E C -1.648 175.018 176.600 0.110 0.000 0.918 114 E CA -1.017 55.447 56.400 0.106 0.000 0.773 114 E CB 2.245 31.999 29.700 0.091 0.000 1.275 114 E HN 0.507 nan 8.360 nan 0.000 0.451 115 L N 1.200 122.512 121.223 0.147 0.000 2.436 115 L HA 0.230 4.570 4.340 -0.000 0.000 0.265 115 L C 0.208 177.221 176.870 0.238 0.000 1.168 115 L CA -0.880 54.098 54.840 0.230 0.000 0.815 115 L CB 1.114 43.381 42.059 0.347 0.000 1.109 115 L HN 0.455 nan 8.230 nan 0.000 0.462 116 V N 2.942 123.041 119.914 0.310 0.000 2.267 116 V HA 0.273 4.393 4.120 -0.000 0.000 0.254 116 V C -0.356 175.900 176.094 0.269 0.000 1.144 116 V CA 0.843 63.283 62.300 0.233 0.000 0.992 116 V CB -0.441 31.466 31.823 0.141 0.000 1.199 116 V HN 1.124 nan 8.190 nan 0.000 0.493 117 D N 3.160 123.652 120.400 0.153 0.000 3.907 117 D HA -0.141 4.499 4.640 -0.000 0.000 0.423 117 D C 1.127 177.451 176.300 0.039 0.000 0.374 117 D CA 0.229 54.274 54.000 0.075 0.000 0.840 117 D CB -0.577 40.247 40.800 0.040 0.000 1.500 117 D HN 0.441 nan 8.370 nan 0.000 0.218 118 R N -0.121 120.406 120.500 0.046 0.000 1.229 118 R HA -0.363 3.977 4.340 -0.000 0.000 0.026 118 R C 1.313 177.616 176.300 0.005 0.000 0.960 118 R CA 3.122 59.242 56.100 0.033 0.000 1.707 118 R CB -2.255 28.071 30.300 0.044 0.000 0.324 118 R HN 0.648 nan 8.270 nan 0.000 0.639 119 S N -0.148 115.554 115.700 0.003 0.000 4.155 119 S HA -0.353 4.117 4.470 -0.000 0.000 0.552 119 S C 0.232 174.833 174.600 0.002 0.000 1.869 119 S CA 2.521 60.719 58.200 -0.003 0.000 4.246 119 S CB -0.982 62.210 63.200 -0.013 0.000 0.245 119 S HN 0.709 nan 8.310 nan 0.000 0.461 120 E N 0.000 120.200 120.200 0.000 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.404 56.400 0.006 0.000 0.976 120 E CB 0.000 29.710 29.700 0.017 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440