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 1le6_1_B DATA FIRST_RESID 1 DATA SEQUENCE GILELAGTVG cVGPRTPIAY MKYGcFcGLG GHGQPRDAID WccHGHDccY DATA SEQUENCE TRAEEAGcSP KTERYSWQcV NQSVLcGPAE NKcQELLcKc DQEIANcLAQ DATA SEQUENCE TEYNLKYLFY PQFLcEPDSP KcD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.933 174.900 0.055 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 I N 0.260 120.870 120.570 0.068 0.000 2.264 2 I HA -0.071 4.101 4.170 0.004 0.000 0.248 2 I C 2.512 178.656 176.117 0.045 0.000 1.111 2 I CA 1.460 62.810 61.300 0.083 0.000 1.382 2 I CB -0.340 37.706 38.000 0.077 0.000 1.060 2 I HN 0.472 nan 8.210 nan 0.000 0.418 3 L N -0.357 120.878 121.223 0.021 0.000 2.017 3 L HA -0.221 4.122 4.340 0.004 0.000 0.208 3 L C 2.450 179.327 176.870 0.010 0.000 1.073 3 L CA 1.534 56.389 54.840 0.024 0.000 0.745 3 L CB -0.733 41.339 42.059 0.023 0.000 0.894 3 L HN 0.169 nan 8.230 nan 0.000 0.432 4 E N 0.039 120.186 120.200 -0.087 0.000 2.077 4 E HA -0.235 4.117 4.350 0.004 0.000 0.193 4 E C 1.875 178.327 176.600 -0.245 0.000 0.989 4 E CA 0.951 57.201 56.400 -0.250 0.000 0.800 4 E CB -0.337 28.870 29.700 -0.822 0.000 0.746 4 E HN 0.206 nan 8.360 nan 0.000 0.452 5 L N 0.779 121.963 121.223 -0.066 0.000 1.989 5 L HA -0.182 4.160 4.340 0.004 0.000 0.211 5 L C 2.094 178.914 176.870 -0.083 0.000 1.071 5 L CA 2.375 57.200 54.840 -0.025 0.000 0.749 5 L CB -1.031 41.087 42.059 0.099 0.000 0.890 5 L HN 0.120 nan 8.230 nan 0.000 0.431 6 A N -0.545 122.260 122.820 -0.026 0.000 1.908 6 A HA -0.087 4.235 4.320 0.004 0.000 0.218 6 A C 2.348 179.930 177.584 -0.003 0.000 1.181 6 A CA 1.730 53.768 52.037 0.002 0.000 0.627 6 A CB -1.657 17.364 19.000 0.036 0.000 0.818 6 A HN 0.577 nan 8.150 nan 0.000 0.445 7 G N -0.502 108.301 108.800 0.005 0.000 2.421 7 G HA2 -0.208 3.754 3.960 0.004 0.000 0.216 7 G HA3 -0.208 3.754 3.960 0.004 0.000 0.216 7 G C 1.778 176.609 174.900 -0.116 0.000 1.171 7 G CA 2.174 47.344 45.100 0.116 0.000 0.775 7 G HN 0.680 nan 8.290 nan 0.000 0.543 8 T N -0.407 113.791 114.554 -0.593 0.000 2.746 8 T HA -0.113 4.239 4.350 0.004 0.000 0.267 8 T C 2.297 176.866 174.700 -0.218 0.000 1.039 8 T CA 1.453 63.165 62.100 -0.647 0.000 1.142 8 T CB -0.607 67.876 68.868 -0.642 0.000 0.866 8 T HN 0.012 nan 8.240 nan 0.000 0.444 9 V N 2.094 121.915 119.914 -0.155 0.000 2.343 9 V HA -0.023 4.099 4.120 0.004 0.000 0.247 9 V C 3.099 179.199 176.094 0.010 0.000 1.051 9 V CA 1.873 64.129 62.300 -0.072 0.000 1.036 9 V CB -1.492 30.300 31.823 -0.051 0.000 0.654 9 V HN 0.704 nan 8.190 nan 0.000 0.451 10 G N -1.446 107.373 108.800 0.033 0.000 2.422 10 G HA2 -0.314 3.648 3.960 0.004 0.000 0.218 10 G HA3 -0.314 3.648 3.960 0.004 0.000 0.218 10 G C 1.879 176.830 174.900 0.085 0.000 1.140 10 G CA 1.056 46.197 45.100 0.068 0.000 0.775 10 G HN 0.572 nan 8.290 nan 0.000 0.545 11 c N -0.032 118.637 118.600 0.115 0.000 2.432 11 c HA 0.028 4.600 4.570 0.004 0.000 0.277 11 c C 2.951 177.097 174.090 0.093 0.000 1.249 11 c CA 1.447 57.868 56.329 0.154 0.000 1.725 11 c CB -0.883 41.795 42.510 0.280 0.000 2.028 11 c HN 0.218 nan 8.230 nan 0.000 0.477 12 V N 1.231 121.178 119.914 0.055 0.000 2.374 12 V HA 0.229 4.351 4.120 0.004 0.000 0.241 12 V C 1.951 178.063 176.094 0.029 0.000 1.034 12 V CA 1.348 63.669 62.300 0.034 0.000 1.037 12 V CB -1.601 30.225 31.823 0.005 0.000 0.682 12 V HN 0.669 nan 8.190 nan 0.000 0.463 13 G N 0.960 109.778 108.800 0.031 0.000 2.651 13 G HA2 0.277 4.239 3.960 0.004 0.000 0.260 13 G HA3 0.277 4.239 3.960 0.004 0.000 0.260 13 G C -1.093 173.833 174.900 0.045 0.000 1.216 13 G CA -0.069 45.059 45.100 0.046 0.000 0.913 13 G HN 0.371 nan 8.290 nan 0.000 0.535 14 P HA 0.122 nan 4.420 nan 0.000 0.257 14 P C 0.245 177.539 177.300 -0.010 0.000 1.241 14 P CA 0.280 63.391 63.100 0.019 0.000 0.816 14 P CB 0.445 32.159 31.700 0.022 0.000 1.150 15 R N -1.695 118.795 120.500 -0.018 0.000 2.867 15 R HA 0.567 4.909 4.340 0.004 0.000 0.268 15 R C -0.447 175.792 176.300 -0.102 0.000 1.014 15 R CA -0.672 55.363 56.100 -0.108 0.000 0.946 15 R CB -0.037 30.113 30.300 -0.251 0.000 1.208 15 R HN -0.328 nan 8.270 nan 0.000 0.477 16 T N 1.008 115.472 114.554 -0.150 0.000 2.946 16 T HA 0.073 4.425 4.350 0.004 0.000 0.311 16 T C -1.629 172.992 174.700 -0.132 0.000 1.063 16 T CA -1.023 61.012 62.100 -0.108 0.000 1.139 16 T CB 0.475 69.279 68.868 -0.107 0.000 0.994 16 T HN 0.438 nan 8.240 nan 0.000 0.547 17 P HA 0.004 nan 4.420 nan 0.000 0.219 17 P C 1.484 178.792 177.300 0.013 0.000 1.146 17 P CA 0.599 63.744 63.100 0.074 0.000 0.808 17 P CB -0.028 31.715 31.700 0.071 0.000 0.779 18 I N -1.030 119.514 120.570 -0.043 0.000 2.756 18 I HA -0.184 3.988 4.170 0.004 0.000 0.262 18 I C 1.693 177.757 176.117 -0.088 0.000 1.225 18 I CA 0.673 61.958 61.300 -0.025 0.000 1.472 18 I CB -0.117 37.887 38.000 0.006 0.000 1.094 18 I HN -0.108 nan 8.210 nan 0.000 0.454 19 A N -0.037 122.600 122.820 -0.304 0.000 2.125 19 A HA -0.178 4.144 4.320 0.004 0.000 0.219 19 A C 1.441 178.836 177.584 -0.314 0.000 1.156 19 A CA 1.259 53.045 52.037 -0.418 0.000 0.671 19 A CB -0.693 17.754 19.000 -0.922 0.000 0.794 19 A HN 0.690 nan 8.150 nan 0.000 0.459 20 Y N -2.272 118.046 120.300 0.028 0.000 2.531 20 Y HA 0.285 4.837 4.550 0.003 0.000 0.249 20 Y C 1.859 177.746 175.900 -0.023 0.000 1.168 20 Y CA 0.076 58.164 58.100 -0.019 0.000 1.226 20 Y CB -0.152 38.246 38.460 -0.102 0.000 1.177 20 Y HN 0.287 nan 8.280 nan 0.000 0.527 21 M N 0.396 120.034 119.600 0.064 0.000 2.106 21 M HA -0.171 4.312 4.480 0.004 0.000 0.259 21 M C 0.277 176.523 176.300 -0.091 0.000 1.068 21 M CA 1.962 57.261 55.300 -0.001 0.000 1.100 21 M CB 0.356 32.950 32.600 -0.009 0.000 1.351 21 M HN -0.134 nan 8.290 nan 0.000 0.404 22 K N 0.184 120.443 120.400 -0.236 0.000 2.716 22 K HA 0.211 4.534 4.320 0.004 0.000 0.249 22 K C -2.395 174.092 176.600 -0.188 0.000 1.004 22 K CA -0.312 55.766 56.287 -0.349 0.000 0.968 22 K CB 1.024 33.004 32.500 -0.867 0.000 1.214 22 K HN 0.284 nan 8.250 nan 0.000 0.476 23 Y N 1.397 121.625 120.300 -0.120 0.000 2.513 23 Y HA 0.437 4.989 4.550 0.003 0.000 0.340 23 Y C 0.405 176.289 175.900 -0.025 0.000 1.055 23 Y CA 0.603 58.690 58.100 -0.022 0.000 1.020 23 Y CB 1.561 40.060 38.460 0.066 0.000 1.301 23 Y HN 0.816 nan 8.280 nan 0.000 0.453 24 G N 2.235 110.890 108.800 -0.242 0.000 2.578 24 G HA2 -0.319 3.643 3.960 0.004 0.000 0.275 24 G HA3 -0.319 3.643 3.960 0.004 0.000 0.275 24 G C 0.664 175.459 174.900 -0.174 0.000 1.271 24 G CA 0.086 44.997 45.100 -0.315 0.000 0.941 24 G HN 1.053 nan 8.290 nan 0.000 0.564 25 c N -0.745 117.724 118.600 -0.217 0.000 2.673 25 c HA 0.461 5.033 4.570 0.004 0.000 0.264 25 c C 2.102 175.852 174.090 -0.567 0.000 1.304 25 c CA 1.184 57.290 56.329 -0.372 0.000 1.727 25 c CB -1.167 41.050 42.510 -0.488 0.000 1.932 25 c HN 0.443 nan 8.230 nan 0.000 0.563 26 F N -1.130 118.737 119.950 -0.138 0.000 2.740 26 F HA 0.235 4.764 4.527 0.003 0.000 0.304 26 F C 1.238 177.018 175.800 -0.033 0.000 1.098 26 F CA -0.327 57.624 58.000 -0.081 0.000 1.258 26 F CB -0.458 38.494 39.000 -0.079 0.000 1.061 26 F HN -0.045 nan 8.300 nan 0.000 0.598 27 c N 2.396 121.090 118.600 0.156 0.000 2.520 27 c HA 0.648 5.220 4.570 0.004 0.000 0.369 27 c C 0.978 175.102 174.090 0.057 0.000 1.244 27 c CA 0.012 56.409 56.329 0.112 0.000 1.677 27 c CB -1.462 41.152 42.510 0.172 0.000 2.324 27 c HN 0.741 nan 8.230 nan 0.000 0.557 28 G N 2.768 111.595 108.800 0.045 0.000 2.347 28 G HA2 0.229 4.191 3.960 0.004 0.000 0.341 28 G HA3 0.229 4.191 3.960 0.004 0.000 0.341 28 G C -1.031 173.891 174.900 0.036 0.000 1.287 28 G CA -1.025 44.088 45.100 0.022 0.000 0.984 28 G HN 0.764 nan 8.290 nan 0.000 0.526 29 L N 1.731 122.975 121.223 0.035 0.000 2.601 29 L HA 0.469 4.812 4.340 0.004 0.000 0.277 29 L C 1.568 178.457 176.870 0.030 0.000 1.219 29 L CA 2.800 57.669 54.840 0.047 0.000 0.915 29 L CB -0.124 41.963 42.059 0.046 0.000 1.160 29 L HN 2.844 nan 8.230 nan 0.000 0.494 30 G N 3.058 111.886 108.800 0.048 0.000 2.575 30 G HA2 0.313 4.275 3.960 0.004 0.000 0.267 30 G HA3 0.313 4.275 3.960 0.004 0.000 0.267 30 G C 0.202 175.092 174.900 -0.018 0.000 1.264 30 G CA -0.284 44.839 45.100 0.038 0.000 0.935 30 G HN 2.449 nan 8.290 nan 0.000 0.568 31 G N -1.089 107.651 108.800 -0.101 0.000 2.312 31 G HA2 0.689 4.651 3.960 0.004 0.000 0.322 31 G HA3 0.689 4.651 3.960 0.004 0.000 0.322 31 G C -0.960 173.588 174.900 -0.588 0.000 1.645 31 G CA 0.470 45.262 45.100 -0.513 0.000 0.919 31 G HN 2.952 nan 8.290 nan 0.000 0.699 32 H N -0.052 118.420 119.070 -0.996 0.000 3.003 32 H HA 0.832 5.390 4.556 0.004 0.000 0.327 32 H C 0.477 175.545 175.328 -0.434 0.000 1.353 32 H CA -0.309 55.441 56.048 -0.497 0.000 1.142 32 H CB 1.518 31.175 29.762 -0.175 0.000 1.864 32 H HN 2.591 nan 8.280 nan 0.000 0.529 33 G N 0.856 109.699 108.800 0.072 0.000 2.500 33 G HA2 -0.131 3.831 3.960 0.004 0.000 0.209 33 G HA3 -0.131 3.831 3.960 0.004 0.000 0.209 33 G C -0.867 174.091 174.900 0.097 0.000 1.283 33 G CA -0.168 44.963 45.100 0.051 0.000 0.960 33 G HN 0.859 nan 8.290 nan 0.000 0.528 34 Q N 1.151 120.942 119.800 -0.014 0.000 2.323 34 Q HA 0.574 4.916 4.340 0.004 0.000 0.257 34 Q C -2.256 173.635 176.000 -0.182 0.000 1.022 34 Q CA -1.388 54.353 55.803 -0.103 0.000 0.919 34 Q CB 0.861 29.555 28.738 -0.073 0.000 1.220 34 Q HN 0.404 nan 8.270 nan 0.000 0.427 35 P HA -0.002 nan 4.420 nan 0.000 0.263 35 P C -0.090 176.968 177.300 -0.405 0.000 1.195 35 P CA -0.098 62.660 63.100 -0.568 0.000 0.762 35 P CB 0.731 31.488 31.700 -1.571 0.000 0.799 36 R N 2.311 122.539 120.500 -0.453 0.000 2.148 36 R HA -0.004 4.338 4.340 0.004 0.000 0.223 36 R C 0.664 176.708 176.300 -0.427 0.000 1.088 36 R CA 1.331 57.034 56.100 -0.662 0.000 0.985 36 R CB -0.699 28.713 30.300 -1.481 0.000 0.880 36 R HN 0.670 nan 8.270 nan 0.000 0.451 37 D N -3.793 116.499 120.400 -0.181 0.000 2.865 37 D HA 0.153 4.795 4.640 0.004 0.000 0.343 37 D C 0.406 176.829 176.300 0.205 0.000 1.372 37 D CA 0.013 54.054 54.000 0.068 0.000 0.862 37 D CB -0.182 40.699 40.800 0.136 0.000 1.425 37 D HN -0.172 nan 8.370 nan 0.000 0.501 38 A N 0.104 123.037 122.820 0.188 0.000 1.883 38 A HA -0.104 4.218 4.320 0.004 0.000 0.217 38 A C 2.319 179.981 177.584 0.131 0.000 1.186 38 A CA 2.140 54.275 52.037 0.164 0.000 0.624 38 A CB -1.138 17.911 19.000 0.081 0.000 0.822 38 A HN 0.552 nan 8.150 nan 0.000 0.444 39 I N -0.467 120.149 120.570 0.077 0.000 2.163 39 I HA -0.275 3.897 4.170 0.004 0.000 0.243 39 I C 2.268 178.378 176.117 -0.012 0.000 1.085 39 I CA 1.852 63.130 61.300 -0.037 0.000 1.347 39 I CB -0.431 37.468 38.000 -0.168 0.000 1.044 39 I HN 0.288 nan 8.210 nan 0.000 0.408 40 D N -0.127 120.317 120.400 0.073 0.000 2.149 40 D HA -0.214 4.428 4.640 0.004 0.000 0.198 40 D C 1.969 178.202 176.300 -0.112 0.000 0.990 40 D CA 1.326 55.338 54.000 0.020 0.000 0.839 40 D CB -0.131 40.629 40.800 -0.066 0.000 0.948 40 D HN 0.314 nan 8.370 nan 0.000 0.460 41 W N 0.096 121.325 121.300 -0.118 0.000 2.388 41 W HA -0.129 4.532 4.660 0.002 0.000 0.294 41 W C 2.798 179.248 176.519 -0.114 0.000 1.212 41 W CA 0.622 57.873 57.345 -0.157 0.000 1.271 41 W CB -0.480 28.898 29.460 -0.136 0.000 1.126 41 W HN 0.059 nan 8.180 nan 0.000 0.535 42 c N -1.229 117.433 118.600 0.104 0.000 2.429 42 c HA -0.235 4.337 4.570 0.004 0.000 0.277 42 c C 2.698 176.761 174.090 -0.045 0.000 1.262 42 c CA 0.896 57.220 56.329 -0.008 0.000 1.733 42 c CB -1.499 40.938 42.510 -0.122 0.000 2.010 42 c HN 0.432 nan 8.230 nan 0.000 0.483 43 c N -0.578 117.986 118.600 -0.060 0.000 2.435 43 c HA -0.109 4.463 4.570 0.004 0.000 0.279 43 c C 2.593 176.682 174.090 -0.002 0.000 1.321 43 c CA 1.511 57.826 56.329 -0.024 0.000 1.752 43 c CB -1.810 40.723 42.510 0.038 0.000 1.959 43 c HN 0.788 nan 8.230 nan 0.000 0.500 44 H N 1.160 120.078 119.070 -0.254 0.000 2.293 44 H HA -0.033 4.526 4.556 0.004 0.000 0.300 44 H C 2.323 177.542 175.328 -0.181 0.000 1.082 44 H CA 2.227 57.982 56.048 -0.488 0.000 1.308 44 H CB -0.710 28.427 29.762 -1.042 0.000 1.375 44 H HN 0.312 nan 8.280 nan 0.000 0.495 45 G N -0.399 108.310 108.800 -0.152 0.000 2.422 45 G HA2 -0.327 3.635 3.960 0.004 0.000 0.218 45 G HA3 -0.327 3.635 3.960 0.004 0.000 0.218 45 G C 1.759 176.576 174.900 -0.137 0.000 1.146 45 G CA 0.958 45.978 45.100 -0.133 0.000 0.769 45 G HN 0.613 nan 8.290 nan 0.000 0.547 46 H N 0.756 119.702 119.070 -0.207 0.000 2.357 46 H HA -0.070 4.488 4.556 0.004 0.000 0.301 46 H C 1.950 177.107 175.328 -0.285 0.000 1.082 46 H CA 1.536 57.423 56.048 -0.268 0.000 1.342 46 H CB 0.091 29.660 29.762 -0.321 0.000 1.389 46 H HN 0.204 nan 8.280 nan 0.000 0.511 47 D N 0.083 120.363 120.400 -0.200 0.000 2.123 47 D HA -0.138 4.505 4.640 0.004 0.000 0.196 47 D C 2.520 178.733 176.300 -0.146 0.000 0.992 47 D CA 1.074 54.988 54.000 -0.143 0.000 0.833 47 D CB -0.688 40.110 40.800 -0.003 0.000 0.954 47 D HN 0.349 nan 8.370 nan 0.000 0.455 48 c N -0.016 118.449 118.600 -0.224 0.000 2.429 48 c HA -0.144 4.428 4.570 0.004 0.000 0.277 48 c C 3.038 177.066 174.090 -0.103 0.000 1.262 48 c CA 0.200 56.426 56.329 -0.172 0.000 1.733 48 c CB -0.956 41.417 42.510 -0.229 0.000 2.010 48 c HN 0.493 nan 8.230 nan 0.000 0.483 49 c N -0.512 118.009 118.600 -0.133 0.000 2.453 49 c HA -0.107 4.465 4.570 0.004 0.000 0.277 49 c C 2.631 176.729 174.090 0.014 0.000 1.262 49 c CA 0.919 57.200 56.329 -0.081 0.000 1.718 49 c CB -1.480 40.955 42.510 -0.124 0.000 2.031 49 c HN 0.649 nan 8.230 nan 0.000 0.480 50 Y N 1.376 121.518 120.300 -0.264 0.000 2.224 50 Y HA -0.096 4.456 4.550 0.004 0.000 0.289 50 Y C 2.806 178.637 175.900 -0.115 0.000 1.146 50 Y CA 1.898 59.874 58.100 -0.206 0.000 1.182 50 Y CB -1.335 36.980 38.460 -0.241 0.000 0.983 50 Y HN 0.358 nan 8.280 nan 0.000 0.524 51 T N -0.191 114.399 114.554 0.060 0.000 2.746 51 T HA -0.185 4.167 4.350 0.004 0.000 0.267 51 T C 2.087 176.787 174.700 0.000 0.000 1.039 51 T CA 1.477 63.590 62.100 0.022 0.000 1.142 51 T CB -0.125 68.748 68.868 0.008 0.000 0.866 51 T HN 0.298 nan 8.240 nan 0.000 0.444 52 R N 0.856 121.352 120.500 -0.006 0.000 2.081 52 R HA 0.034 4.376 4.340 0.004 0.000 0.235 52 R C 2.834 179.120 176.300 -0.023 0.000 1.131 52 R CA 1.231 57.323 56.100 -0.014 0.000 0.960 52 R CB -0.488 29.801 30.300 -0.017 0.000 0.856 52 R HN 0.365 nan 8.270 nan 0.000 0.436 53 A N 1.587 124.389 122.820 -0.030 0.000 1.902 53 A HA -0.212 4.111 4.320 0.004 0.000 0.217 53 A C 1.921 179.464 177.584 -0.068 0.000 1.181 53 A CA 1.492 53.492 52.037 -0.062 0.000 0.623 53 A CB -0.354 18.579 19.000 -0.112 0.000 0.818 53 A HN 0.345 nan 8.150 nan 0.000 0.443 54 E N -0.155 120.006 120.200 -0.064 0.000 2.077 54 E HA -0.198 4.154 4.350 0.004 0.000 0.193 54 E C 1.870 178.451 176.600 -0.032 0.000 0.989 54 E CA 1.324 57.692 56.400 -0.053 0.000 0.800 54 E CB -0.230 29.448 29.700 -0.037 0.000 0.746 54 E HN 0.743 nan 8.360 nan 0.000 0.452 55 E N 0.435 120.622 120.200 -0.023 0.000 2.268 55 E HA -0.100 4.252 4.350 0.004 0.000 0.195 55 E C 1.670 178.260 176.600 -0.018 0.000 0.995 55 E CA 0.671 57.062 56.400 -0.016 0.000 0.836 55 E CB 0.022 29.716 29.700 -0.010 0.000 0.763 55 E HN 0.197 nan 8.360 nan 0.000 0.491 56 A N 0.293 123.098 122.820 -0.024 0.000 2.251 56 A HA 0.298 4.620 4.320 0.004 0.000 0.209 56 A C 1.679 179.249 177.584 -0.024 0.000 1.187 56 A CA 0.692 52.715 52.037 -0.023 0.000 0.823 56 A CB -0.090 18.894 19.000 -0.028 0.000 0.846 56 A HN 0.307 nan 8.150 nan 0.000 0.486 57 G N -1.858 106.926 108.800 -0.027 0.000 2.141 57 G HA2 -0.245 3.717 3.960 0.004 0.000 0.231 57 G HA3 -0.245 3.717 3.960 0.004 0.000 0.231 57 G C 0.217 175.098 174.900 -0.032 0.000 0.984 57 G CA -0.008 45.077 45.100 -0.025 0.000 0.660 57 G HN 0.629 nan 8.290 nan 0.000 0.525 58 c N 0.553 119.124 118.600 -0.048 0.000 2.422 58 c HA 0.738 5.310 4.570 0.004 0.000 0.364 58 c C 1.118 175.160 174.090 -0.082 0.000 1.251 58 c CA -0.112 56.180 56.329 -0.062 0.000 2.441 58 c CB 1.528 43.989 42.510 -0.081 0.000 2.393 58 c HN 0.479 nan 8.230 nan 0.000 0.606 59 S N 2.079 117.730 115.700 -0.081 0.000 2.328 59 S HA 0.219 4.691 4.470 0.004 0.000 0.204 59 S C -1.909 172.609 174.600 -0.137 0.000 1.475 59 S CA -0.439 57.708 58.200 -0.088 0.000 1.148 59 S CB 0.556 63.730 63.200 -0.044 0.000 1.077 59 S HN 0.605 nan 8.310 nan 0.000 0.479 60 P HA -0.170 nan 4.420 nan 0.000 0.217 60 P C 0.971 178.130 177.300 -0.235 0.000 1.148 60 P CA 1.270 64.064 63.100 -0.511 0.000 0.834 60 P CB 0.143 31.164 31.700 -1.131 0.000 0.783 61 K N -1.508 118.830 120.400 -0.103 0.000 2.228 61 K HA -0.000 4.322 4.320 0.004 0.000 0.202 61 K C 1.666 178.272 176.600 0.010 0.000 1.051 61 K CA 1.783 58.072 56.287 0.003 0.000 0.960 61 K CB -0.323 32.190 32.500 0.022 0.000 0.743 61 K HN 0.332 nan 8.250 nan 0.000 0.458 62 T N -3.193 111.356 114.554 -0.008 0.000 2.992 62 T HA 0.056 4.408 4.350 0.004 0.000 0.255 62 T C 0.395 175.099 174.700 0.007 0.000 0.938 62 T CA -0.479 61.623 62.100 0.003 0.000 0.895 62 T CB 0.102 68.972 68.868 0.004 0.000 1.221 62 T HN -0.019 nan 8.240 nan 0.000 0.512 63 E N 2.622 122.828 120.200 0.009 0.000 2.498 63 E HA 0.078 4.430 4.350 0.004 0.000 0.252 63 E C -0.126 176.517 176.600 0.072 0.000 1.025 63 E CA -0.304 56.119 56.400 0.038 0.000 0.938 63 E CB 0.407 30.128 29.700 0.036 0.000 0.947 63 E HN 0.145 nan 8.360 nan 0.000 0.478 64 R N 2.760 123.289 120.500 0.050 0.000 2.582 64 R HA 0.243 4.585 4.340 0.004 0.000 0.271 64 R C -0.599 175.782 176.300 0.135 0.000 1.078 64 R CA -0.202 55.907 56.100 0.015 0.000 1.127 64 R CB 0.449 30.754 30.300 0.009 0.000 1.038 64 R HN 0.524 nan 8.270 nan 0.000 0.500 65 Y N -3.512 116.857 120.300 0.114 0.000 2.624 65 Y HA 0.454 5.006 4.550 0.003 0.000 0.334 65 Y C -0.989 175.038 175.900 0.212 0.000 1.155 65 Y CA -1.143 57.034 58.100 0.128 0.000 1.046 65 Y CB 0.773 39.296 38.460 0.106 0.000 1.316 65 Y HN 0.369 nan 8.280 nan 0.000 0.457 66 S N 3.588 119.546 115.700 0.429 0.000 2.586 66 S HA 0.664 5.136 4.470 0.004 0.000 0.274 66 S C -1.009 173.903 174.600 0.520 0.000 1.281 66 S CA -0.332 58.057 58.200 0.316 0.000 1.035 66 S CB 0.367 63.661 63.200 0.157 0.000 0.962 66 S HN 0.894 nan 8.310 nan 0.000 0.512 67 W N 1.568 122.965 121.300 0.162 0.000 2.986 67 W HA 0.485 5.148 4.660 0.004 0.000 0.345 67 W C -2.118 174.453 176.519 0.086 0.000 1.191 67 W CA -0.970 56.468 57.345 0.155 0.000 1.170 67 W CB 0.515 30.132 29.460 0.263 0.000 1.438 67 W HN 0.729 nan 8.180 nan 0.000 0.567 68 Q N 1.093 120.929 119.800 0.059 0.000 2.511 68 Q HA 0.628 4.971 4.340 0.004 0.000 0.289 68 Q C -1.877 174.181 176.000 0.097 0.000 1.021 68 Q CA -0.791 54.866 55.803 -0.244 0.000 0.785 68 Q CB 2.509 31.164 28.738 -0.138 0.000 1.472 68 Q HN 0.629 nan 8.270 nan 0.000 0.411 69 c N 1.710 120.305 118.600 -0.008 0.000 2.303 69 c HA 0.796 5.369 4.570 0.004 0.000 0.326 69 c C -0.783 173.351 174.090 0.072 0.000 1.285 69 c CA -0.074 56.354 56.329 0.164 0.000 1.675 69 c CB 0.310 42.938 42.510 0.196 0.000 2.289 69 c HN 0.587 nan 8.230 nan 0.000 0.512 70 V N 7.425 127.391 119.914 0.086 0.000 2.447 70 V HA 0.456 4.578 4.120 0.004 0.000 0.292 70 V C 0.450 176.574 176.094 0.051 0.000 1.021 70 V CA -0.382 61.949 62.300 0.051 0.000 0.850 70 V CB 1.239 33.088 31.823 0.043 0.000 1.005 70 V HN 1.045 nan 8.190 nan 0.000 0.426 71 N N 4.303 123.027 118.700 0.040 0.000 2.725 71 N HA -0.225 4.517 4.740 0.004 0.000 0.251 71 N C 0.660 176.196 175.510 0.043 0.000 1.031 71 N CA 0.871 53.942 53.050 0.035 0.000 0.720 71 N CB -0.233 38.271 38.487 0.028 0.000 0.930 71 N HN 0.975 nan 8.380 nan 0.000 0.543 72 Q N -2.108 117.726 119.800 0.056 0.000 2.481 72 Q HA -0.193 4.150 4.340 0.004 0.000 0.258 72 Q C -1.100 174.940 176.000 0.067 0.000 0.961 72 Q CA 1.258 57.098 55.803 0.063 0.000 1.121 72 Q CB -1.438 27.327 28.738 0.044 0.000 1.503 72 Q HN 0.492 nan 8.270 nan 0.000 0.544 73 S N -0.154 115.594 115.700 0.079 0.000 2.503 73 S HA 0.580 5.052 4.470 0.004 0.000 0.301 73 S C -0.108 174.569 174.600 0.129 0.000 1.087 73 S CA -0.735 57.512 58.200 0.078 0.000 1.042 73 S CB 2.383 65.618 63.200 0.059 0.000 1.043 73 S HN 0.133 nan 8.310 nan 0.000 0.489 74 V N 4.175 124.163 119.914 0.124 0.000 2.406 74 V HA 0.336 4.458 4.120 0.004 0.000 0.272 74 V C -0.596 175.603 176.094 0.176 0.000 1.043 74 V CA -0.487 61.932 62.300 0.198 0.000 0.915 74 V CB 0.884 32.760 31.823 0.090 0.000 0.988 74 V HN 0.627 nan 8.190 nan 0.000 0.466 75 L N 4.903 126.269 121.223 0.238 0.000 2.280 75 L HA 0.415 4.757 4.340 0.004 0.000 0.287 75 L C -0.086 176.918 176.870 0.224 0.000 1.023 75 L CA 0.004 54.945 54.840 0.169 0.000 0.819 75 L CB 1.270 43.403 42.059 0.123 0.000 1.212 75 L HN 0.664 nan 8.230 nan 0.000 0.420 76 c N 2.959 121.652 118.600 0.155 0.000 2.452 76 c HA 0.807 5.379 4.570 0.004 0.000 0.379 76 c C 0.989 175.151 174.090 0.121 0.000 1.275 76 c CA 0.326 56.745 56.329 0.150 0.000 2.056 76 c CB 0.273 42.802 42.510 0.032 0.000 2.506 76 c HN 1.060 nan 8.230 nan 0.000 0.560 77 G N 5.030 113.925 108.800 0.158 0.000 2.498 77 G HA2 -0.000 3.962 3.960 0.004 0.000 0.651 77 G HA3 -0.000 3.962 3.960 0.004 0.000 0.651 77 G C -3.316 171.649 174.900 0.108 0.000 1.284 77 G CA -1.144 44.024 45.100 0.113 0.000 0.950 77 G HN 0.497 nan 8.290 nan 0.000 0.511 78 P HA 0.534 nan 4.420 nan 0.000 0.271 78 P C 0.014 177.355 177.300 0.068 0.000 1.218 78 P CA 0.553 63.688 63.100 0.058 0.000 0.780 78 P CB 1.102 32.826 31.700 0.040 0.000 0.901 79 A N 2.339 125.189 122.820 0.050 0.000 2.309 79 A HA 0.277 4.600 4.320 0.004 0.000 0.298 79 A C 0.964 178.571 177.584 0.039 0.000 1.165 79 A CA -0.275 51.789 52.037 0.047 0.000 0.821 79 A CB 0.337 19.348 19.000 0.017 0.000 1.102 79 A HN 0.484 nan 8.150 nan 0.000 0.500 80 E N 0.675 120.902 120.200 0.045 0.000 2.276 80 E HA 0.022 4.374 4.350 0.004 0.000 0.193 80 E C -0.138 176.477 176.600 0.024 0.000 0.983 80 E CA 0.916 57.337 56.400 0.035 0.000 0.861 80 E CB 0.080 29.804 29.700 0.040 0.000 0.817 80 E HN 0.885 nan 8.360 nan 0.000 0.485 81 N N -1.578 117.136 118.700 0.023 0.000 2.853 81 N HA 0.160 4.902 4.740 0.004 0.000 0.258 81 N C 0.192 175.704 175.510 0.003 0.000 1.444 81 N CA -0.635 52.422 53.050 0.012 0.000 0.837 81 N CB 0.895 39.390 38.487 0.013 0.000 1.489 81 N HN -0.358 nan 8.380 nan 0.000 0.529 82 K N -0.513 119.885 120.400 -0.005 0.000 2.097 82 K HA -0.045 4.277 4.320 0.004 0.000 0.206 82 K C 1.089 177.674 176.600 -0.025 0.000 1.049 82 K CA 1.570 57.848 56.287 -0.015 0.000 0.933 82 K CB -0.467 32.025 32.500 -0.014 0.000 0.717 82 K HN 0.512 nan 8.250 nan 0.000 0.442 83 c N 1.231 119.820 118.600 -0.018 0.000 2.446 83 c HA -0.101 4.471 4.570 0.004 0.000 0.277 83 c C 2.649 176.720 174.090 -0.032 0.000 1.275 83 c CA 0.747 57.061 56.329 -0.026 0.000 1.727 83 c CB -0.661 41.840 42.510 -0.015 0.000 2.010 83 c HN 0.503 nan 8.230 nan 0.000 0.486 84 Q N 0.256 120.054 119.800 -0.002 0.000 2.124 84 Q HA -0.242 4.100 4.340 0.004 0.000 0.202 84 Q C 2.157 178.078 176.000 -0.133 0.000 0.977 84 Q CA 1.690 57.495 55.803 0.003 0.000 0.850 84 Q CB -0.200 28.587 28.738 0.083 0.000 0.901 84 Q HN 0.727 nan 8.270 nan 0.000 0.429 85 E N 0.230 120.380 120.200 -0.084 0.000 2.047 85 E HA -0.209 4.143 4.350 0.004 0.000 0.191 85 E C 1.819 178.343 176.600 -0.127 0.000 0.987 85 E CA 0.688 57.030 56.400 -0.097 0.000 0.799 85 E CB 0.088 29.759 29.700 -0.049 0.000 0.752 85 E HN 0.156 nan 8.360 nan 0.000 0.449 86 L N 0.750 121.915 121.223 -0.098 0.000 2.017 86 L HA -0.158 4.184 4.340 0.004 0.000 0.208 86 L C 2.280 179.086 176.870 -0.107 0.000 1.073 86 L CA 1.467 56.256 54.840 -0.085 0.000 0.745 86 L CB -0.527 41.496 42.059 -0.061 0.000 0.894 86 L HN 0.255 nan 8.230 nan 0.000 0.432 87 L N -2.074 119.061 121.223 -0.147 0.000 2.046 87 L HA -0.285 4.058 4.340 0.004 0.000 0.208 87 L C 2.751 179.449 176.870 -0.287 0.000 1.077 87 L CA 1.313 56.073 54.840 -0.134 0.000 0.747 87 L CB -0.786 41.234 42.059 -0.065 0.000 0.896 87 L HN 0.411 nan 8.230 nan 0.000 0.432 88 c N 0.359 118.522 118.600 -0.728 0.000 2.435 88 c HA -0.128 4.444 4.570 0.004 0.000 0.279 88 c C 2.864 176.785 174.090 -0.282 0.000 1.321 88 c CA 0.786 56.619 56.329 -0.827 0.000 1.752 88 c CB -0.598 41.388 42.510 -0.873 0.000 1.959 88 c HN 0.384 nan 8.230 nan 0.000 0.500 89 K N -0.390 119.896 120.400 -0.190 0.000 2.057 89 K HA -0.151 4.171 4.320 0.004 0.000 0.207 89 K C 2.069 178.644 176.600 -0.043 0.000 1.049 89 K CA 1.883 58.116 56.287 -0.091 0.000 0.931 89 K CB -0.397 32.061 32.500 -0.070 0.000 0.714 89 K HN 0.569 nan 8.250 nan 0.000 0.440 90 c N 1.520 120.114 118.600 -0.010 0.000 2.432 90 c HA -0.109 4.463 4.570 0.004 0.000 0.277 90 c C 2.195 176.366 174.090 0.135 0.000 1.249 90 c CA 0.792 57.154 56.329 0.055 0.000 1.725 90 c CB -0.696 41.882 42.510 0.114 0.000 2.028 90 c HN 0.482 nan 8.230 nan 0.000 0.477 91 D N -0.102 120.380 120.400 0.137 0.000 2.149 91 D HA -0.139 4.503 4.640 0.004 0.000 0.201 91 D C 2.149 178.419 176.300 -0.050 0.000 0.972 91 D CA 0.950 55.000 54.000 0.084 0.000 0.835 91 D CB -0.700 40.176 40.800 0.126 0.000 0.966 91 D HN 0.640 nan 8.370 nan 0.000 0.476 92 Q N 0.813 120.577 119.800 -0.060 0.000 2.084 92 Q HA -0.204 4.138 4.340 0.004 0.000 0.202 92 Q C 2.029 177.996 176.000 -0.055 0.000 0.978 92 Q CA 1.432 57.194 55.803 -0.069 0.000 0.844 92 Q CB 0.052 28.761 28.738 -0.048 0.000 0.898 92 Q HN 0.317 nan 8.270 nan 0.000 0.426 93 E N 0.331 120.510 120.200 -0.036 0.000 2.051 93 E HA -0.200 4.153 4.350 0.004 0.000 0.192 93 E C 2.043 178.609 176.600 -0.058 0.000 0.991 93 E CA 1.202 57.581 56.400 -0.034 0.000 0.799 93 E CB -0.242 29.449 29.700 -0.015 0.000 0.748 93 E HN 0.555 nan 8.360 nan 0.000 0.449 94 I N 0.266 120.793 120.570 -0.071 0.000 2.394 94 I HA -0.182 3.990 4.170 0.004 0.000 0.251 94 I C 2.250 178.238 176.117 -0.214 0.000 1.136 94 I CA 1.064 62.260 61.300 -0.174 0.000 1.425 94 I CB -0.132 37.648 38.000 -0.367 0.000 1.079 94 I HN 0.225 nan 8.210 nan 0.000 0.425 95 A N 0.928 123.640 122.820 -0.180 0.000 1.902 95 A HA -0.228 4.094 4.320 0.004 0.000 0.217 95 A C 1.967 179.486 177.584 -0.108 0.000 1.181 95 A CA 1.938 53.881 52.037 -0.156 0.000 0.623 95 A CB -0.716 18.206 19.000 -0.131 0.000 0.818 95 A HN 0.493 nan 8.150 nan 0.000 0.443 96 N N -0.451 118.200 118.700 -0.082 0.000 2.188 96 N HA -0.137 4.606 4.740 0.004 0.000 0.184 96 N C 1.792 177.264 175.510 -0.063 0.000 1.018 96 N CA 1.395 54.412 53.050 -0.055 0.000 0.858 96 N CB -0.984 37.480 38.487 -0.039 0.000 0.989 96 N HN 0.586 nan 8.380 nan 0.000 0.426 97 c N 0.940 119.491 118.600 -0.083 0.000 2.429 97 c HA 0.052 4.625 4.570 0.004 0.000 0.277 97 c C 2.615 176.647 174.090 -0.097 0.000 1.262 97 c CA 0.363 56.643 56.329 -0.082 0.000 1.733 97 c CB -1.154 41.305 42.510 -0.085 0.000 2.010 97 c HN 0.365 nan 8.230 nan 0.000 0.483 98 L N 1.100 122.228 121.223 -0.158 0.000 2.156 98 L HA 0.002 4.344 4.340 0.004 0.000 0.208 98 L C 2.986 179.819 176.870 -0.061 0.000 1.095 98 L CA 1.239 55.967 54.840 -0.186 0.000 0.770 98 L CB -0.760 41.043 42.059 -0.426 0.000 0.914 98 L HN 0.391 nan 8.230 nan 0.000 0.439 99 A N 0.598 123.391 122.820 -0.046 0.000 1.986 99 A HA -0.238 4.084 4.320 0.004 0.000 0.220 99 A C 1.964 179.555 177.584 0.012 0.000 1.171 99 A CA 1.835 53.871 52.037 -0.002 0.000 0.640 99 A CB -0.476 18.519 19.000 -0.008 0.000 0.811 99 A HN 0.681 nan 8.150 nan 0.000 0.451 100 Q N 0.173 119.974 119.800 0.001 0.000 2.201 100 Q HA 0.149 4.491 4.340 0.004 0.000 0.217 100 Q C 0.019 176.033 176.000 0.023 0.000 0.860 100 Q CA 0.325 56.134 55.803 0.010 0.000 0.984 100 Q CB -0.422 28.314 28.738 -0.004 0.000 1.095 100 Q HN 0.549 nan 8.270 nan 0.000 0.477 101 T N -2.214 112.364 114.554 0.041 0.000 2.945 101 T HA 0.471 4.823 4.350 0.004 0.000 0.286 101 T C -0.311 174.453 174.700 0.107 0.000 1.025 101 T CA -0.786 61.355 62.100 0.067 0.000 1.039 101 T CB 2.238 71.147 68.868 0.069 0.000 1.068 101 T HN 0.158 nan 8.240 nan 0.000 0.497 102 E N 0.338 120.610 120.200 0.120 0.000 2.214 102 E HA 0.277 4.629 4.350 0.004 0.000 0.274 102 E C -1.465 175.267 176.600 0.220 0.000 0.977 102 E CA -0.763 55.725 56.400 0.147 0.000 0.827 102 E CB 1.622 31.389 29.700 0.112 0.000 1.130 102 E HN 0.667 nan 8.360 nan 0.000 0.394 103 Y N 1.898 122.256 120.300 0.096 0.000 2.313 103 Y HA 0.175 4.727 4.550 0.003 0.000 0.332 103 Y C -0.487 175.517 175.900 0.174 0.000 1.071 103 Y CA -0.227 57.954 58.100 0.135 0.000 1.169 103 Y CB 0.724 39.228 38.460 0.074 0.000 1.192 103 Y HN 0.457 nan 8.280 nan 0.000 0.487 104 N N 6.566 125.214 118.700 -0.086 0.000 2.621 104 N HA 0.109 4.851 4.740 0.004 0.000 0.237 104 N C 0.440 175.773 175.510 -0.294 0.000 0.997 104 N CA -0.413 52.580 53.050 -0.095 0.000 0.918 104 N CB 1.160 39.656 38.487 0.015 0.000 1.122 104 N HN 0.639 nan 8.380 nan 0.000 0.510 105 L N 3.840 124.984 121.223 -0.131 0.000 2.189 105 L HA -0.231 4.112 4.340 0.004 0.000 0.214 105 L C 2.155 178.918 176.870 -0.178 0.000 1.097 105 L CA 1.798 56.614 54.840 -0.041 0.000 0.764 105 L CB -0.289 41.820 42.059 0.084 0.000 0.900 105 L HN 0.524 nan 8.230 nan 0.000 0.436 106 K N -2.291 117.892 120.400 -0.362 0.000 2.442 106 K HA -0.188 4.134 4.320 0.004 0.000 0.198 106 K C 1.221 177.519 176.600 -0.502 0.000 1.042 106 K CA 1.696 57.717 56.287 -0.443 0.000 0.958 106 K CB -0.524 31.629 32.500 -0.578 0.000 0.766 106 K HN 0.463 nan 8.250 nan 0.000 0.474 107 Y N 0.786 120.845 120.300 -0.402 0.000 2.458 107 Y HA 0.183 4.736 4.550 0.004 0.000 0.256 107 Y C 0.501 175.993 175.900 -0.680 0.000 1.159 107 Y CA -1.322 56.372 58.100 -0.677 0.000 1.261 107 Y CB 0.576 38.308 38.460 -1.212 0.000 1.119 107 Y HN -0.011 nan 8.280 nan 0.000 0.524 108 L N 0.527 121.605 121.223 -0.242 0.000 2.462 108 L HA 0.091 4.433 4.340 0.004 0.000 0.272 108 L C -0.237 176.773 176.870 0.233 0.000 1.166 108 L CA -0.056 54.846 54.840 0.104 0.000 0.880 108 L CB -0.696 41.555 42.059 0.320 0.000 1.142 108 L HN 0.359 nan 8.230 nan 0.000 0.473 109 F N 3.476 123.471 119.950 0.074 0.000 3.074 109 F HA -0.310 4.219 4.527 0.003 0.000 0.287 109 F C 0.106 175.910 175.800 0.008 0.000 0.932 109 F CA 1.178 59.205 58.000 0.046 0.000 0.995 109 F CB -2.207 36.813 39.000 0.034 0.000 0.966 109 F HN 0.562 nan 8.300 nan 0.000 0.721 110 Y N 2.211 122.482 120.300 -0.049 0.000 2.497 110 Y HA 0.318 4.870 4.550 0.003 0.000 0.334 110 Y C -1.829 173.964 175.900 -0.178 0.000 1.199 110 Y CA -1.978 56.057 58.100 -0.108 0.000 1.425 110 Y CB 0.578 38.955 38.460 -0.137 0.000 1.291 110 Y HN -0.162 nan 8.280 nan 0.000 0.562 111 P HA 0.008 nan 4.420 nan 0.000 0.270 111 P C -0.301 176.510 177.300 -0.814 0.000 1.242 111 P CA 0.076 62.637 63.100 -0.899 0.000 0.768 111 P CB 1.147 31.980 31.700 -1.446 0.000 0.820 112 Q N 3.859 123.403 119.800 -0.426 0.000 2.181 112 Q HA -0.169 4.174 4.340 0.004 0.000 0.205 112 Q C 1.239 177.129 176.000 -0.183 0.000 0.980 112 Q CA 1.765 57.420 55.803 -0.247 0.000 0.862 112 Q CB -0.850 27.823 28.738 -0.109 0.000 0.905 112 Q HN 0.569 nan 8.270 nan 0.000 0.429 113 F N -2.008 117.920 119.950 -0.037 0.000 2.722 113 F HA 0.119 4.648 4.527 0.004 0.000 0.298 113 F C 0.929 176.728 175.800 -0.002 0.000 1.175 113 F CA 0.388 58.391 58.000 0.004 0.000 1.462 113 F CB -0.488 38.505 39.000 -0.012 0.000 1.111 113 F HN 0.008 nan 8.300 nan 0.000 0.592 114 L N -0.184 120.914 121.223 -0.208 0.000 2.607 114 L HA 0.162 4.504 4.340 0.004 0.000 0.228 114 L C 0.329 177.242 176.870 0.071 0.000 1.123 114 L CA -0.327 54.486 54.840 -0.044 0.000 0.890 114 L CB -0.291 41.609 42.059 -0.265 0.000 1.103 114 L HN 0.147 nan 8.230 nan 0.000 0.468 115 c N 0.759 119.374 118.600 0.024 0.000 2.463 115 c HA 0.256 4.828 4.570 0.004 0.000 0.380 115 c C 0.842 174.987 174.090 0.092 0.000 1.264 115 c CA -1.092 55.214 56.329 -0.039 0.000 2.161 115 c CB 0.444 42.722 42.510 -0.387 0.000 2.515 115 c HN 0.311 nan 8.230 nan 0.000 0.565 116 E N 3.071 123.318 120.200 0.078 0.000 2.409 116 E HA 0.110 4.462 4.350 0.004 0.000 0.257 116 E C -1.711 175.015 176.600 0.210 0.000 1.150 116 E CA -0.695 55.777 56.400 0.119 0.000 0.942 116 E CB 0.110 29.850 29.700 0.065 0.000 0.979 116 E HN 0.413 nan 8.360 nan 0.000 0.447 117 P HA -0.046 nan 4.420 nan 0.000 0.218 117 P C -0.639 176.701 177.300 0.065 0.000 1.152 117 P CA 1.019 64.149 63.100 0.050 0.000 0.826 117 P CB 0.350 32.055 31.700 0.008 0.000 0.790 118 D N -0.388 120.054 120.400 0.070 0.000 2.256 118 D HA 0.266 4.908 4.640 0.004 0.000 0.250 118 D C 0.127 176.482 176.300 0.092 0.000 1.093 118 D CA 0.347 54.388 54.000 0.069 0.000 0.882 118 D CB 0.962 41.790 40.800 0.047 0.000 1.185 118 D HN -0.037 nan 8.370 nan 0.000 0.437 119 S N 1.379 117.146 115.700 0.112 0.000 2.638 119 S HA 0.626 5.098 4.470 0.004 0.000 0.302 119 S C -2.331 172.281 174.600 0.019 0.000 1.096 119 S CA -1.148 57.129 58.200 0.129 0.000 0.953 119 S CB 1.726 65.118 63.200 0.320 0.000 1.107 119 S HN 0.249 nan 8.310 nan 0.000 0.503 120 P HA 0.201 nan 4.420 nan 0.000 0.270 120 P C -0.687 176.657 177.300 0.073 0.000 1.223 120 P CA -0.427 62.578 63.100 -0.158 0.000 0.785 120 P CB 0.413 31.794 31.700 -0.532 0.000 0.923 121 K N 1.441 121.918 120.400 0.128 0.000 2.270 121 K HA 0.198 4.520 4.320 0.004 0.000 0.276 121 K C -0.813 175.915 176.600 0.213 0.000 1.023 121 K CA -0.440 55.937 56.287 0.149 0.000 0.955 121 K CB 0.197 32.754 32.500 0.095 0.000 0.975 121 K HN 0.449 nan 8.250 nan 0.000 0.471 122 c N 4.236 122.927 118.600 0.152 0.000 2.593 122 c HA 0.146 4.718 4.570 0.004 0.000 0.409 122 c C 0.484 174.614 174.090 0.066 0.000 1.304 122 c CA -0.737 55.645 56.329 0.090 0.000 2.007 122 c CB -0.324 42.190 42.510 0.006 0.000 2.614 122 c HN 0.817 nan 8.230 nan 0.000 0.585 123 D N 0.000 120.434 120.400 0.057 0.000 6.856 123 D HA 0.000 4.642 4.640 0.004 0.000 0.175 123 D CA 0.000 54.021 54.000 0.034 0.000 0.868 123 D CB 0.000 40.816 40.800 0.027 0.000 0.688 123 D HN 0.000 nan 8.370 nan 0.000 0.683