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 2wwq_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 0.000 176.154 176.300 -0.244 0.000 1.140 1 M CA 0.000 55.139 55.300 -0.267 0.000 0.988 1 M CB 0.000 32.359 32.600 -0.402 0.000 1.302 2 R N 1.048 121.341 120.500 -0.345 0.000 2.627 2 R HA 0.321 4.661 4.340 -0.000 0.000 0.251 2 R C -1.280 174.945 176.300 -0.125 0.000 1.524 2 R CA -0.534 55.465 56.100 -0.168 0.000 1.606 2 R CB 0.314 30.562 30.300 -0.086 0.000 1.396 2 R HN 0.647 nan 8.270 nan 0.000 0.724 3 H N 2.690 121.761 119.070 0.002 0.000 2.782 3 H HA 0.230 4.785 4.556 -0.000 0.000 0.285 3 H C 0.495 175.823 175.328 0.001 0.000 1.093 3 H CA -0.273 55.776 56.048 0.001 0.000 1.410 3 H CB 0.745 30.508 29.762 0.001 0.000 1.439 3 H HN 0.161 nan 8.280 nan 0.000 0.469 4 R N 1.525 122.099 120.500 0.122 0.000 3.525 4 R HA -0.196 4.144 4.340 -0.000 0.000 0.276 4 R C -0.658 175.667 176.300 0.041 0.000 1.116 4 R CA 0.558 56.696 56.100 0.064 0.000 0.745 4 R CB -1.965 28.364 30.300 0.048 0.000 1.185 4 R HN 0.609 nan 8.270 nan 0.000 0.454 5 K N 0.481 120.900 120.400 0.033 0.000 2.270 5 K HA 0.602 4.922 4.320 -0.000 0.000 0.255 5 K C -0.185 176.422 176.600 0.012 0.000 0.936 5 K CA -0.581 55.716 56.287 0.016 0.000 0.809 5 K CB 2.264 34.767 32.500 0.005 0.000 1.131 5 K HN -0.042 nan 8.250 nan 0.000 0.427 6 S N 0.190 115.896 115.700 0.009 0.000 2.595 6 S HA 0.848 5.318 4.470 -0.000 0.000 0.281 6 S C -0.728 173.879 174.600 0.011 0.000 1.117 6 S CA -0.731 57.473 58.200 0.006 0.000 0.873 6 S CB 2.018 65.219 63.200 0.000 0.000 1.108 6 S HN 0.917 nan 8.310 nan 0.000 0.477 7 G N 2.241 111.049 108.800 0.013 0.000 3.448 7 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.685 7 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.685 7 G C -1.140 173.782 174.900 0.037 0.000 1.151 7 G CA -1.137 43.982 45.100 0.033 0.000 1.023 7 G HN 0.455 nan 8.290 nan 0.000 0.499 8 R N 2.062 122.593 120.500 0.052 0.000 2.500 8 R HA 0.362 4.702 4.340 -0.000 0.000 0.275 8 R C 1.677 178.016 176.300 0.066 0.000 1.051 8 R CA -0.495 55.636 56.100 0.051 0.000 1.088 8 R CB 0.896 31.226 30.300 0.051 0.000 1.063 8 R HN 0.799 nan 8.270 nan 0.000 0.511 9 Q N 1.238 121.063 119.800 0.041 0.000 2.084 9 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 9 Q C 0.587 176.608 176.000 0.035 0.000 0.978 9 Q CA 0.981 56.803 55.803 0.030 0.000 0.844 9 Q CB -0.216 28.534 28.738 0.020 0.000 0.898 9 Q HN 0.451 nan 8.270 nan 0.000 0.426 10 L N -1.154 120.096 121.223 0.046 0.000 6.706 10 L HA -0.440 3.900 4.340 -0.000 0.000 0.053 10 L C 1.253 178.151 176.870 0.048 0.000 1.950 10 L CA 1.009 55.878 54.840 0.048 0.000 1.620 10 L CB -1.396 40.700 42.059 0.061 0.000 2.781 10 L HN 0.161 nan 8.230 nan 0.000 1.068 11 N N 0.053 118.792 118.700 0.064 0.000 2.058 11 N HA -0.027 4.713 4.740 -0.000 0.000 0.191 11 N C 0.664 176.249 175.510 0.126 0.000 1.037 11 N CA 1.710 54.831 53.050 0.119 0.000 0.848 11 N CB -0.151 38.478 38.487 0.238 0.000 1.021 11 N HN 0.280 nan 8.380 nan 0.000 0.422 12 R N -0.492 120.106 120.500 0.163 0.000 3.132 12 R HA 0.215 4.555 4.340 -0.000 0.000 0.257 12 R C -0.555 175.781 176.300 0.058 0.000 1.203 12 R CA -0.777 55.387 56.100 0.106 0.000 1.008 12 R CB -0.513 29.842 30.300 0.091 0.000 1.378 12 R HN 0.201 nan 8.270 nan 0.000 0.448 13 N N 0.226 118.947 118.700 0.034 0.000 2.237 13 N HA -0.132 4.608 4.740 -0.000 0.000 0.222 13 N C 0.734 176.232 175.510 -0.020 0.000 1.311 13 N CA 0.822 53.876 53.050 0.006 0.000 0.880 13 N CB 0.123 38.609 38.487 -0.001 0.000 1.106 13 N HN 0.578 nan 8.380 nan 0.000 0.435 14 S N -1.135 114.543 115.700 -0.037 0.000 2.447 14 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 14 S C 1.466 176.009 174.600 -0.094 0.000 1.006 14 S CA 0.754 58.909 58.200 -0.074 0.000 0.957 14 S CB -0.550 62.626 63.200 -0.040 0.000 0.773 14 S HN 0.561 nan 8.310 nan 0.000 0.507 15 S N 0.916 116.588 115.700 -0.046 0.000 2.406 15 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 15 S C 1.669 176.260 174.600 -0.015 0.000 1.020 15 S CA 0.883 59.062 58.200 -0.035 0.000 0.965 15 S CB -0.670 62.520 63.200 -0.016 0.000 0.798 15 S HN 0.803 nan 8.310 nan 0.000 0.488 16 H N 1.637 120.625 119.070 -0.137 0.000 2.387 16 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 16 H C 2.244 177.400 175.328 -0.287 0.000 1.090 16 H CA 1.002 56.949 56.048 -0.168 0.000 1.332 16 H CB 0.111 29.796 29.762 -0.128 0.000 1.386 16 H HN 0.267 nan 8.280 nan 0.000 0.516 17 R N 0.335 120.558 120.500 -0.462 0.000 2.075 17 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 17 R C 2.664 178.291 176.300 -1.121 0.000 1.126 17 R CA 1.640 57.088 56.100 -1.087 0.000 0.963 17 R CB -0.204 29.463 30.300 -1.055 0.000 0.858 17 R HN 0.650 nan 8.270 nan 0.000 0.435 18 Q N 0.278 119.782 119.800 -0.494 0.000 2.224 18 Q HA 0.008 4.348 4.340 -0.000 0.000 0.203 18 Q C 1.899 177.806 176.000 -0.155 0.000 0.970 18 Q CA 1.334 56.996 55.803 -0.235 0.000 0.865 18 Q CB -0.106 28.579 28.738 -0.087 0.000 0.922 18 Q HN 0.248 nan 8.270 nan 0.000 0.445 19 A N 1.489 124.211 122.820 -0.164 0.000 1.930 19 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 19 A C 2.085 179.628 177.584 -0.068 0.000 1.176 19 A CA 1.109 53.105 52.037 -0.069 0.000 0.632 19 A CB -0.450 18.546 19.000 -0.007 0.000 0.819 19 A HN 0.464 nan 8.150 nan 0.000 0.445 20 M N -1.680 117.801 119.600 -0.198 0.000 2.460 20 M HA 0.048 4.528 4.480 -0.000 0.000 0.263 20 M C 1.252 177.598 176.300 0.076 0.000 1.071 20 M CA 1.365 56.568 55.300 -0.163 0.000 1.096 20 M CB -0.174 32.106 32.600 -0.534 0.000 1.408 20 M HN 0.529 nan 8.290 nan 0.000 0.463 21 F N -1.374 118.527 119.950 -0.082 0.000 2.419 21 F HA 0.078 4.605 4.527 -0.000 0.000 0.283 21 F C 2.456 178.229 175.800 -0.045 0.000 1.044 21 F CA -0.114 57.846 58.000 -0.065 0.000 1.376 21 F CB -0.260 38.700 39.000 -0.066 0.000 1.131 21 F HN -0.005 nan 8.300 nan 0.000 0.585 22 R N 1.091 121.680 120.500 0.148 0.000 2.139 22 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 22 R C 1.657 177.986 176.300 0.048 0.000 1.145 22 R CA 1.761 57.898 56.100 0.061 0.000 0.976 22 R CB -0.216 30.090 30.300 0.011 0.000 0.866 22 R HN 0.200 nan 8.270 nan 0.000 0.449 23 N N 0.346 119.080 118.700 0.057 0.000 2.083 23 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 23 N C 1.738 177.286 175.510 0.063 0.000 1.047 23 N CA 1.790 54.872 53.050 0.053 0.000 0.845 23 N CB -0.338 38.179 38.487 0.051 0.000 1.025 23 N HN 0.220 nan 8.380 nan 0.000 0.428 24 M N 0.596 120.239 119.600 0.071 0.000 2.260 24 M HA -0.119 4.360 4.480 -0.000 0.000 0.261 24 M C 2.046 178.372 176.300 0.044 0.000 1.066 24 M CA 1.272 56.607 55.300 0.059 0.000 1.082 24 M CB -0.304 32.329 32.600 0.055 0.000 1.388 24 M HN 0.168 nan 8.290 nan 0.000 0.419 25 A N 0.786 123.629 122.820 0.039 0.000 1.835 25 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 25 A C 2.396 179.998 177.584 0.030 0.000 1.199 25 A CA 1.973 54.023 52.037 0.021 0.000 0.615 25 A CB -1.613 17.396 19.000 0.016 0.000 0.838 25 A HN 0.505 nan 8.150 nan 0.000 0.444 26 G N -1.032 107.790 108.800 0.037 0.000 2.422 26 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 26 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 26 G C 1.761 176.686 174.900 0.042 0.000 1.146 26 G CA 1.299 46.421 45.100 0.036 0.000 0.769 26 G HN 0.472 nan 8.290 nan 0.000 0.547 27 S N -0.017 115.735 115.700 0.086 0.000 2.419 27 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 27 S C 2.098 176.795 174.600 0.161 0.000 1.016 27 S CA 0.976 59.282 58.200 0.175 0.000 0.974 27 S CB -0.142 63.161 63.200 0.171 0.000 0.786 27 S HN 0.295 nan 8.310 nan 0.000 0.492 28 L N 1.294 122.567 121.223 0.083 0.000 2.023 28 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 28 L C 2.170 179.072 176.870 0.053 0.000 1.073 28 L CA 1.438 56.321 54.840 0.071 0.000 0.745 28 L CB -0.698 41.386 42.059 0.041 0.000 0.900 28 L HN 0.085 nan 8.230 nan 0.000 0.435 29 V N 0.235 120.165 119.914 0.027 0.000 2.220 29 V HA -0.353 3.767 4.120 -0.000 0.000 0.246 29 V C 2.656 178.719 176.094 -0.051 0.000 1.049 29 V CA 2.357 64.665 62.300 0.014 0.000 1.003 29 V CB -0.753 31.081 31.823 0.019 0.000 0.634 29 V HN 0.456 nan 8.190 nan 0.000 0.444 30 R N -0.877 119.531 120.500 -0.154 0.000 2.185 30 R HA -0.197 4.142 4.340 -0.000 0.000 0.247 30 R C 1.489 177.373 176.300 -0.693 0.000 1.159 30 R CA 2.049 57.885 56.100 -0.439 0.000 0.988 30 R CB -0.225 29.698 30.300 -0.629 0.000 0.871 30 R HN 0.760 nan 8.270 nan 0.000 0.458 31 H N -3.490 115.608 119.070 0.047 0.000 3.770 31 H HA 0.182 4.737 4.556 -0.000 0.000 0.264 31 H C 0.219 175.581 175.328 0.057 0.000 1.164 31 H CA 0.119 56.195 56.048 0.047 0.000 1.158 31 H CB 0.876 30.663 29.762 0.042 0.000 1.653 31 H HN 0.094 nan 8.280 nan 0.000 0.795 32 E N 0.022 120.300 120.200 0.130 0.000 4.512 32 E HA -0.218 4.131 4.350 -0.000 0.000 0.162 32 E C -0.137 176.549 176.600 0.143 0.000 1.118 32 E CA 1.507 57.980 56.400 0.122 0.000 2.523 32 E CB -0.899 28.866 29.700 0.107 0.000 1.694 32 E HN 0.490 nan 8.360 nan 0.000 0.524 33 I N -1.364 119.307 120.570 0.168 0.000 2.969 33 I HA 0.736 4.906 4.170 -0.000 0.000 0.307 33 I C -0.591 175.608 176.117 0.137 0.000 1.149 33 I CA -1.178 60.241 61.300 0.200 0.000 1.008 33 I CB 2.175 40.348 38.000 0.288 0.000 1.232 33 I HN 0.041 nan 8.210 nan 0.000 0.435 34 I N 2.575 123.166 120.570 0.034 0.000 2.692 34 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 34 I C -0.975 174.884 176.117 -0.429 0.000 1.200 34 I CA -0.567 60.667 61.300 -0.111 0.000 1.036 34 I CB 2.497 40.462 38.000 -0.059 0.000 1.258 34 I HN 0.606 nan 8.210 nan 0.000 0.421 35 K N 3.763 123.882 120.400 -0.467 0.000 2.376 35 K HA 0.784 5.104 4.320 -0.000 0.000 0.257 35 K C -1.095 175.320 176.600 -0.309 0.000 0.939 35 K CA -0.146 55.740 56.287 -0.667 0.000 0.809 35 K CB 2.088 34.256 32.500 -0.553 0.000 1.121 35 K HN 0.727 nan 8.250 nan 0.000 0.425 36 T N 0.695 115.093 114.554 -0.260 0.000 2.693 36 T HA 0.223 4.572 4.350 -0.000 0.000 0.304 36 T C -1.300 173.339 174.700 -0.102 0.000 1.471 36 T CA -0.588 61.432 62.100 -0.134 0.000 0.993 36 T CB 0.937 69.748 68.868 -0.097 0.000 1.554 36 T HN 0.703 nan 8.240 nan 0.000 0.496 37 T N 1.980 116.500 114.554 -0.057 0.000 2.871 37 T HA 0.181 4.531 4.350 -0.000 0.000 0.296 37 T C 1.717 176.390 174.700 -0.046 0.000 0.998 37 T CA 0.091 62.168 62.100 -0.038 0.000 1.162 37 T CB 0.199 69.060 68.868 -0.011 0.000 0.947 37 T HN 0.609 nan 8.240 nan 0.000 0.536 38 L N 4.175 125.367 121.223 -0.051 0.000 2.034 38 L HA -0.084 4.255 4.340 -0.000 0.000 0.217 38 L C -0.272 176.576 176.870 -0.037 0.000 1.077 38 L CA 1.761 56.572 54.840 -0.048 0.000 0.769 38 L CB -1.067 40.956 42.059 -0.062 0.000 0.890 38 L HN 0.599 nan 8.230 nan 0.000 0.435 39 P HA -0.244 nan 4.420 nan 0.000 0.215 39 P C 1.323 178.608 177.300 -0.025 0.000 1.153 39 P CA 1.709 64.798 63.100 -0.019 0.000 0.853 39 P CB -0.109 31.590 31.700 -0.002 0.000 0.788 40 K N 0.003 120.392 120.400 -0.019 0.000 2.063 40 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 40 K C 2.206 178.768 176.600 -0.063 0.000 1.048 40 K CA 1.546 57.821 56.287 -0.019 0.000 0.928 40 K CB -0.600 31.901 32.500 0.001 0.000 0.713 40 K HN -0.025 nan 8.250 nan 0.000 0.442 41 A N 1.470 124.251 122.820 -0.064 0.000 1.858 41 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 41 A C 1.224 178.754 177.584 -0.090 0.000 1.190 41 A CA 1.420 53.411 52.037 -0.077 0.000 0.617 41 A CB -0.348 18.616 19.000 -0.061 0.000 0.827 41 A HN 0.267 nan 8.150 nan 0.000 0.443 42 K N -0.335 120.021 120.400 -0.072 0.000 3.319 42 K HA -0.008 4.312 4.320 -0.000 0.000 0.296 42 K C 0.538 177.083 176.600 -0.091 0.000 0.916 42 K CA 0.919 57.162 56.287 -0.074 0.000 1.103 42 K CB -0.013 32.457 32.500 -0.051 0.000 1.142 42 K HN 0.607 nan 8.250 nan 0.000 0.416 43 E N -0.510 119.603 120.200 -0.146 0.000 2.714 43 E HA -0.034 4.316 4.350 -0.000 0.000 0.240 43 E C 1.026 177.401 176.600 -0.376 0.000 1.102 43 E CA -0.117 56.164 56.400 -0.199 0.000 1.758 43 E CB -0.609 28.998 29.700 -0.155 0.000 2.849 43 E HN 0.114 nan 8.360 nan 0.000 1.071 44 L N 1.919 122.878 121.223 -0.441 0.000 2.261 44 L HA 0.059 4.399 4.340 -0.000 0.000 0.216 44 L C 2.354 179.057 176.870 -0.277 0.000 1.114 44 L CA 2.103 56.660 54.840 -0.471 0.000 0.777 44 L CB -0.304 41.580 42.059 -0.293 0.000 0.910 44 L HN 0.241 nan 8.230 nan 0.000 0.440 45 R N -0.525 119.858 120.500 -0.195 0.000 2.075 45 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 45 R C 2.323 178.545 176.300 -0.130 0.000 1.126 45 R CA 1.451 57.470 56.100 -0.134 0.000 0.963 45 R CB -0.151 30.083 30.300 -0.109 0.000 0.858 45 R HN 0.372 nan 8.270 nan 0.000 0.435 46 R N 0.026 120.438 120.500 -0.147 0.000 2.120 46 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 46 R C 1.967 178.202 176.300 -0.108 0.000 1.123 46 R CA 1.633 57.662 56.100 -0.119 0.000 0.975 46 R CB -0.031 30.202 30.300 -0.112 0.000 0.866 46 R HN 0.324 nan 8.270 nan 0.000 0.446 47 V N -3.745 116.080 119.914 -0.148 0.000 3.432 47 V HA 0.185 4.305 4.120 -0.000 0.000 0.298 47 V C 1.340 177.378 176.094 -0.093 0.000 1.464 47 V CA -0.071 62.161 62.300 -0.114 0.000 1.046 47 V CB 0.772 32.511 31.823 -0.141 0.000 0.887 47 V HN 0.049 nan 8.190 nan 0.000 0.441 48 V N 0.614 120.467 119.914 -0.102 0.000 2.795 48 V HA 0.070 4.190 4.120 -0.000 0.000 0.243 48 V C 2.416 178.475 176.094 -0.060 0.000 1.069 48 V CA 2.009 64.264 62.300 -0.075 0.000 1.089 48 V CB 0.356 32.128 31.823 -0.084 0.000 0.756 48 V HN 0.582 nan 8.190 nan 0.000 0.471 49 E N 0.650 120.828 120.200 -0.037 0.000 2.187 49 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 49 E C -0.676 175.941 176.600 0.028 0.000 1.004 49 E CA 1.787 58.217 56.400 0.051 0.000 0.813 49 E CB -0.934 28.807 29.700 0.068 0.000 0.736 49 E HN 0.552 nan 8.360 nan 0.000 0.468 50 P HA -0.085 nan 4.420 nan 0.000 0.230 50 P C 1.051 178.330 177.300 -0.035 0.000 1.158 50 P CA 0.932 64.026 63.100 -0.010 0.000 0.769 50 P CB 0.056 31.750 31.700 -0.010 0.000 0.807 51 L N -1.800 119.389 121.223 -0.056 0.000 2.162 51 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 51 L C 2.268 179.040 176.870 -0.162 0.000 1.086 51 L CA 1.030 55.830 54.840 -0.067 0.000 0.778 51 L CB -0.685 41.349 42.059 -0.041 0.000 0.928 51 L HN -0.078 nan 8.230 nan 0.000 0.446 52 I N -0.219 120.222 120.570 -0.214 0.000 2.353 52 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 52 I C 2.447 178.283 176.117 -0.470 0.000 1.119 52 I CA 1.339 62.390 61.300 -0.415 0.000 1.417 52 I CB -0.777 36.821 38.000 -0.670 0.000 1.078 52 I HN 0.257 nan 8.210 nan 0.000 0.421 53 T N 1.771 116.163 114.554 -0.269 0.000 2.803 53 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 53 T C 1.920 176.533 174.700 -0.146 0.000 1.052 53 T CA 1.313 63.331 62.100 -0.137 0.000 1.136 53 T CB -0.345 68.530 68.868 0.011 0.000 0.864 53 T HN 0.267 nan 8.240 nan 0.000 0.467 54 L N 0.140 121.268 121.223 -0.158 0.000 2.313 54 L HA 0.187 4.527 4.340 -0.000 0.000 0.214 54 L C 2.637 179.335 176.870 -0.286 0.000 1.119 54 L CA 0.695 55.466 54.840 -0.114 0.000 0.809 54 L CB -0.279 41.777 42.059 -0.004 0.000 0.933 54 L HN 0.243 nan 8.230 nan 0.000 0.449 55 A N 0.182 122.647 122.820 -0.592 0.000 2.252 55 A HA 0.002 4.322 4.320 -0.000 0.000 0.213 55 A C 1.894 179.062 177.584 -0.693 0.000 1.188 55 A CA 0.159 51.396 52.037 -1.333 0.000 0.863 55 A CB -0.062 18.212 19.000 -1.210 0.000 0.893 55 A HN 0.411 nan 8.150 nan 0.000 0.495 56 K N -1.055 119.133 120.400 -0.353 0.000 2.374 56 K HA 0.199 4.519 4.320 -0.000 0.000 0.196 56 K C -0.268 176.277 176.600 -0.091 0.000 1.023 56 K CA 0.441 56.623 56.287 -0.175 0.000 1.103 56 K CB 0.180 32.603 32.500 -0.129 0.000 0.848 56 K HN 0.076 nan 8.250 nan 0.000 0.528 57 T N 1.200 115.697 114.554 -0.095 0.000 2.856 57 T HA 0.105 4.455 4.350 -0.000 0.000 0.283 57 T C -1.343 173.407 174.700 0.084 0.000 1.008 57 T CA -0.783 61.317 62.100 0.000 0.000 0.997 57 T CB 1.599 70.472 68.868 0.009 0.000 0.992 57 T HN 0.152 nan 8.240 nan 0.000 0.454 58 D N 1.931 122.403 120.400 0.121 0.000 2.343 58 D HA 0.316 4.956 4.640 -0.000 0.000 0.255 58 D C -0.643 175.746 176.300 0.150 0.000 1.187 58 D CA 0.467 54.569 54.000 0.170 0.000 0.875 58 D CB 0.735 41.595 40.800 0.099 0.000 1.136 58 D HN 0.429 nan 8.370 nan 0.000 0.469 59 S N 2.431 118.244 115.700 0.188 0.000 2.543 59 S HA 0.218 4.688 4.470 -0.000 0.000 0.274 59 S C 0.448 175.077 174.600 0.049 0.000 1.149 59 S CA -0.735 57.531 58.200 0.110 0.000 0.866 59 S CB 1.515 64.791 63.200 0.127 0.000 1.111 59 S HN 0.187 nan 8.310 nan 0.000 0.457 60 V N 3.211 123.122 119.914 -0.005 0.000 2.685 60 V HA 0.157 4.276 4.120 -0.000 0.000 0.244 60 V C 2.567 178.633 176.094 -0.046 0.000 1.054 60 V CA 1.687 63.950 62.300 -0.062 0.000 1.076 60 V CB -0.963 30.828 31.823 -0.053 0.000 0.725 60 V HN 0.911 nan 8.190 nan 0.000 0.467 61 A N 1.150 123.970 122.820 -0.001 0.000 1.851 61 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 61 A C 1.271 178.880 177.584 0.043 0.000 1.195 61 A CA 1.756 53.802 52.037 0.015 0.000 0.622 61 A CB -0.936 18.080 19.000 0.026 0.000 0.831 61 A HN 0.654 nan 8.150 nan 0.000 0.444 62 N N -0.423 118.325 118.700 0.080 0.000 2.605 62 N HA 0.398 5.138 4.740 -0.000 0.000 0.282 62 N C 0.413 176.060 175.510 0.228 0.000 1.206 62 N CA 0.387 53.521 53.050 0.141 0.000 1.074 62 N CB 0.397 38.969 38.487 0.143 0.000 1.434 62 N HN 0.594 nan 8.380 nan 0.000 0.506 63 R N 0.596 121.178 120.500 0.135 0.000 2.113 63 R HA 0.083 4.423 4.340 -0.000 0.000 0.031 63 R C 0.987 177.310 176.300 0.039 0.000 0.819 63 R CA -0.115 55.966 56.100 -0.032 0.000 3.350 63 R CB -0.148 29.878 30.300 -0.458 0.000 0.923 63 R HN 0.147 nan 8.270 nan 0.000 0.559 64 R N 0.391 120.904 120.500 0.021 0.000 2.080 64 R HA 0.148 4.488 4.340 -0.000 0.000 0.222 64 R C 1.323 177.711 176.300 0.146 0.000 1.107 64 R CA 1.094 57.226 56.100 0.054 0.000 0.980 64 R CB 0.046 30.343 30.300 -0.005 0.000 0.879 64 R HN 0.059 nan 8.270 nan 0.000 0.439 65 L N -0.015 121.275 121.223 0.111 0.000 2.478 65 L HA 0.095 4.434 4.340 -0.000 0.000 0.223 65 L C 1.705 178.648 176.870 0.123 0.000 1.140 65 L CA 0.997 55.900 54.840 0.106 0.000 0.842 65 L CB -0.259 41.847 42.059 0.078 0.000 0.953 65 L HN 0.111 nan 8.230 nan 0.000 0.452 66 A N -2.641 120.280 122.820 0.169 0.000 2.345 66 A HA 0.081 4.401 4.320 -0.000 0.000 0.225 66 A C 1.520 179.237 177.584 0.222 0.000 1.243 66 A CA -0.053 52.099 52.037 0.191 0.000 0.875 66 A CB -0.510 18.661 19.000 0.286 0.000 0.929 66 A HN 0.289 nan 8.150 nan 0.000 0.502 67 F N -0.863 119.119 119.950 0.053 0.000 2.682 67 F HA 0.470 4.997 4.527 -0.000 0.000 0.308 67 F C 1.728 177.547 175.800 0.032 0.000 1.093 67 F CA 0.062 58.085 58.000 0.038 0.000 1.244 67 F CB 0.348 39.358 39.000 0.016 0.000 1.052 67 F HN 0.180 nan 8.300 nan 0.000 0.573 68 A N -0.185 122.673 122.820 0.063 0.000 2.251 68 A HA 0.183 4.503 4.320 -0.000 0.000 0.209 68 A C 1.897 179.456 177.584 -0.042 0.000 1.187 68 A CA 0.433 52.472 52.037 0.004 0.000 0.823 68 A CB -0.226 18.799 19.000 0.043 0.000 0.846 68 A HN 0.211 nan 8.150 nan 0.000 0.486 69 R N -0.658 119.812 120.500 -0.051 0.000 2.412 69 R HA 0.136 4.476 4.340 -0.000 0.000 0.212 69 R C 0.284 176.543 176.300 -0.068 0.000 0.878 69 R CA 1.271 57.354 56.100 -0.029 0.000 1.022 69 R CB -0.415 29.895 30.300 0.016 0.000 1.265 69 R HN 0.515 nan 8.270 nan 0.000 0.620 70 T N -1.031 113.437 114.554 -0.143 0.000 2.910 70 T HA 0.733 5.083 4.350 -0.000 0.000 0.287 70 T C -0.189 174.183 174.700 -0.546 0.000 1.050 70 T CA -0.796 61.180 62.100 -0.206 0.000 1.011 70 T CB 2.615 71.429 68.868 -0.090 0.000 1.195 70 T HN -0.125 nan 8.240 nan 0.000 0.540 71 R N -0.235 119.986 120.500 -0.466 0.000 2.795 71 R HA 0.645 4.985 4.340 -0.000 0.000 0.275 71 R C -1.879 174.340 176.300 -0.135 0.000 0.981 71 R CA -0.601 55.098 56.100 -0.669 0.000 0.917 71 R CB 1.694 31.780 30.300 -0.357 0.000 1.202 71 R HN 1.024 nan 8.270 nan 0.000 0.469 72 D N 0.043 120.565 120.400 0.203 0.000 8.382 72 D HA -0.131 4.509 4.640 -0.000 0.000 0.250 72 D C -0.066 176.443 176.300 0.348 0.000 2.324 72 D CA -0.008 54.130 54.000 0.230 0.000 2.251 72 D CB 0.157 41.020 40.800 0.106 0.000 0.841 72 D HN 0.604 nan 8.370 nan 0.000 0.513 73 N N 2.315 121.149 118.700 0.223 0.000 2.069 73 N HA -0.205 4.534 4.740 -0.000 0.000 0.191 73 N C 1.133 176.696 175.510 0.089 0.000 1.031 73 N CA 1.555 54.665 53.050 0.100 0.000 0.852 73 N CB 0.146 38.643 38.487 0.015 0.000 1.018 73 N HN 0.500 nan 8.380 nan 0.000 0.423 74 E N 0.942 121.188 120.200 0.078 0.000 2.171 74 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 74 E C 2.068 178.709 176.600 0.068 0.000 0.997 74 E CA 1.157 57.590 56.400 0.055 0.000 0.810 74 E CB -0.314 29.407 29.700 0.035 0.000 0.738 74 E HN 0.762 nan 8.360 nan 0.000 0.467 75 I N -1.890 118.739 120.570 0.099 0.000 3.081 75 I HA -0.005 4.165 4.170 -0.000 0.000 0.274 75 I C 2.145 178.347 176.117 0.141 0.000 1.178 75 I CA 0.376 61.730 61.300 0.091 0.000 1.460 75 I CB -0.395 37.649 38.000 0.073 0.000 1.137 75 I HN -0.104 nan 8.210 nan 0.000 0.443 76 V N -0.536 119.494 119.914 0.194 0.000 3.444 76 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 76 V C 2.261 178.474 176.094 0.198 0.000 1.188 76 V CA 1.145 63.606 62.300 0.268 0.000 1.168 76 V CB -0.884 31.110 31.823 0.285 0.000 0.810 76 V HN 0.395 nan 8.190 nan 0.000 0.500 77 A N 0.579 123.470 122.820 0.119 0.000 1.942 77 A HA 0.192 4.512 4.320 -0.000 0.000 0.209 77 A C 2.222 179.865 177.584 0.098 0.000 1.214 77 A CA 0.845 52.922 52.037 0.068 0.000 0.686 77 A CB -0.181 18.835 19.000 0.026 0.000 0.871 77 A HN 0.462 nan 8.150 nan 0.000 0.460 78 K N -0.281 120.175 120.400 0.093 0.000 2.097 78 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 78 K C 0.196 176.863 176.600 0.111 0.000 1.050 78 K CA 0.378 56.713 56.287 0.079 0.000 0.938 78 K CB -0.308 32.220 32.500 0.047 0.000 0.718 78 K HN 0.363 nan 8.250 nan 0.000 0.442 79 L N 0.576 121.900 121.223 0.167 0.000 2.452 79 L HA 0.018 4.358 4.340 -0.000 0.000 0.267 79 L C 0.369 177.434 176.870 0.324 0.000 1.188 79 L CA 0.303 55.239 54.840 0.159 0.000 0.821 79 L CB 0.189 42.334 42.059 0.144 0.000 1.102 79 L HN 0.286 nan 8.230 nan 0.000 0.470 80 F N -1.201 118.761 119.950 0.019 0.000 2.531 80 F HA -0.421 4.106 4.527 -0.000 0.000 0.698 80 F C 1.540 177.340 175.800 -0.001 0.000 0.488 80 F CA 1.455 59.459 58.000 0.008 0.000 0.830 80 F CB -1.115 37.889 39.000 0.006 0.000 1.678 80 F HN 0.546 nan 8.300 nan 0.000 0.267 81 N N -0.535 118.284 118.700 0.198 0.000 2.499 81 N HA 0.091 4.831 4.740 -0.000 0.000 0.182 81 N C 1.414 176.954 175.510 0.051 0.000 1.034 81 N CA 1.467 54.583 53.050 0.109 0.000 0.882 81 N CB -0.024 38.511 38.487 0.080 0.000 1.125 81 N HN 0.432 nan 8.380 nan 0.000 0.436 82 E N -0.649 119.577 120.200 0.044 0.000 2.399 82 E HA 0.273 4.623 4.350 -0.000 0.000 0.205 82 E C 0.641 177.223 176.600 -0.030 0.000 0.906 82 E CA 0.188 56.591 56.400 0.005 0.000 0.998 82 E CB 0.430 30.134 29.700 0.008 0.000 1.002 82 E HN 0.006 nan 8.360 nan 0.000 0.501 83 L N -0.600 120.620 121.223 -0.005 0.000 2.693 83 L HA 0.342 4.682 4.340 -0.000 0.000 0.235 83 L C 1.669 178.520 176.870 -0.031 0.000 1.127 83 L CA 0.365 55.191 54.840 -0.023 0.000 0.914 83 L CB 0.420 42.556 42.059 0.128 0.000 1.193 83 L HN 0.157 nan 8.230 nan 0.000 0.502 84 G N 0.550 109.330 108.800 -0.032 0.000 2.414 84 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.215 84 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.215 84 G C -0.772 174.079 174.900 -0.081 0.000 1.188 84 G CA 0.636 45.708 45.100 -0.047 0.000 0.783 84 G HN 0.245 nan 8.290 nan 0.000 0.537 85 P HA 0.043 nan 4.420 nan 0.000 0.222 85 P C 1.896 179.077 177.300 -0.198 0.000 1.153 85 P CA 0.439 63.477 63.100 -0.104 0.000 0.798 85 P CB 0.134 31.786 31.700 -0.081 0.000 0.796 86 R N -1.291 119.001 120.500 -0.348 0.000 2.170 86 R HA -0.064 4.276 4.340 -0.000 0.000 0.242 86 R C 0.783 176.520 176.300 -0.938 0.000 1.145 86 R CA 1.275 56.962 56.100 -0.687 0.000 0.984 86 R CB -0.916 28.815 30.300 -0.949 0.000 0.869 86 R HN 0.315 nan 8.270 nan 0.000 0.455 87 F N -1.793 118.111 119.950 -0.077 0.000 2.772 87 F HA 0.379 4.906 4.527 -0.000 0.000 0.316 87 F C 1.253 176.997 175.800 -0.093 0.000 1.114 87 F CA -0.642 57.285 58.000 -0.123 0.000 1.191 87 F CB 0.269 39.056 39.000 -0.354 0.000 1.065 87 F HN -0.119 nan 8.300 nan 0.000 0.534 88 A N -1.156 121.661 122.820 -0.005 0.000 2.308 88 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 88 A C 1.767 179.365 177.584 0.023 0.000 1.216 88 A CA 0.564 52.607 52.037 0.010 0.000 0.864 88 A CB -0.282 18.709 19.000 -0.015 0.000 0.902 88 A HN 0.092 nan 8.150 nan 0.000 0.499 89 S N 0.133 115.846 115.700 0.021 0.000 2.605 89 S HA 0.183 4.653 4.470 -0.000 0.000 0.217 89 S C 0.415 175.062 174.600 0.080 0.000 0.958 89 S CA -0.053 58.163 58.200 0.026 0.000 0.919 89 S CB -0.167 63.025 63.200 -0.013 0.000 0.780 89 S HN 0.806 nan 8.310 nan 0.000 0.507 90 R N -0.790 119.795 120.500 0.142 0.000 2.753 90 R HA 0.671 5.011 4.340 -0.000 0.000 0.272 90 R C -1.791 174.656 176.300 0.244 0.000 1.034 90 R CA -1.027 55.177 56.100 0.173 0.000 0.869 90 R CB 0.536 30.958 30.300 0.203 0.000 1.264 90 R HN -0.006 nan 8.270 nan 0.000 0.481 91 A N 0.723 123.651 122.820 0.180 0.000 2.325 91 A HA 0.863 5.183 4.320 -0.000 0.000 0.333 91 A C 0.418 178.028 177.584 0.043 0.000 1.155 91 A CA -0.340 51.808 52.037 0.186 0.000 0.814 91 A CB 1.036 20.095 19.000 0.099 0.000 1.206 91 A HN 1.723 nan 8.150 nan 0.000 0.482 92 G N 0.071 108.777 108.800 -0.156 0.000 3.137 92 G HA2 0.512 4.472 3.960 -0.000 0.000 0.686 92 G HA3 0.512 4.472 3.960 -0.000 0.000 0.686 92 G C 0.946 175.392 174.900 -0.757 0.000 0.988 92 G CA 0.329 45.165 45.100 -0.439 0.000 0.789 92 G HN 2.995 nan 8.290 nan 0.000 0.544 93 G N 0.891 109.088 108.800 -1.005 0.000 2.905 93 G HA2 0.116 4.076 3.960 -0.000 0.000 0.245 93 G HA3 0.116 4.076 3.960 -0.000 0.000 0.245 93 G C -0.015 174.563 174.900 -0.537 0.000 1.004 93 G CA 0.610 45.339 45.100 -0.619 0.000 1.089 93 G HN 1.925 nan 8.290 nan 0.000 0.456 94 Y N 0.406 120.588 120.300 -0.196 0.000 2.660 94 Y HA 0.465 5.014 4.550 -0.000 0.000 0.254 94 Y C 1.428 177.179 175.900 -0.249 0.000 1.176 94 Y CA -0.057 57.796 58.100 -0.412 0.000 1.195 94 Y CB 0.529 38.436 38.460 -0.921 0.000 1.190 94 Y HN 0.929 nan 8.280 nan 0.000 0.535 95 T N -1.533 113.025 114.554 0.007 0.000 2.982 95 T HA 0.653 5.003 4.350 -0.000 0.000 0.321 95 T C -0.658 174.058 174.700 0.027 0.000 1.229 95 T CA -1.224 60.899 62.100 0.038 0.000 1.044 95 T CB 2.265 71.138 68.868 0.008 0.000 1.184 95 T HN 0.274 nan 8.240 nan 0.000 0.477 96 R N 1.934 122.464 120.500 0.051 0.000 2.549 96 R HA 0.753 5.093 4.340 -0.000 0.000 0.267 96 R C -0.054 176.273 176.300 0.045 0.000 1.045 96 R CA -1.007 55.113 56.100 0.032 0.000 1.115 96 R CB 0.546 30.863 30.300 0.029 0.000 1.121 96 R HN 0.410 nan 8.270 nan 0.000 0.543 97 I N 0.102 120.694 120.570 0.036 0.000 4.083 97 I HA 0.250 4.420 4.170 -0.000 0.000 0.240 97 I C 0.918 177.083 176.117 0.080 0.000 1.088 97 I CA -0.302 61.030 61.300 0.053 0.000 1.651 97 I CB -1.371 36.639 38.000 0.017 0.000 1.573 97 I HN 0.672 nan 8.210 nan 0.000 0.451 98 L N 0.077 121.324 121.223 0.039 0.000 0.656 98 L HA -0.316 4.023 4.340 -0.000 0.000 0.356 98 L C -0.508 176.403 176.870 0.068 0.000 1.039 98 L CA 0.706 55.565 54.840 0.031 0.000 1.223 98 L CB -0.800 41.255 42.059 -0.006 0.000 0.108 98 L HN 0.360 nan 8.230 nan 0.000 0.102 99 K N -1.151 119.279 120.400 0.050 0.000 2.430 99 K HA 0.740 5.060 4.320 -0.000 0.000 0.268 99 K C -0.277 176.355 176.600 0.053 0.000 1.043 99 K CA 0.031 56.348 56.287 0.051 0.000 0.899 99 K CB 1.629 34.120 32.500 -0.015 0.000 1.472 99 K HN 0.783 nan 8.250 nan 0.000 0.451 100 C N -2.110 117.205 119.300 0.026 0.000 4.202 100 C HA 0.657 5.117 4.460 -0.000 0.000 0.333 100 C C 0.886 175.858 174.990 -0.029 0.000 2.116 100 C CA -0.194 58.848 59.018 0.040 0.000 1.592 100 C CB -0.665 27.169 27.740 0.157 0.000 2.912 100 C HN 1.228 nan 8.230 nan 0.000 0.558 101 G N 1.635 110.352 108.800 -0.139 0.000 2.693 101 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.226 101 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.226 101 G C -0.616 174.113 174.900 -0.285 0.000 1.354 101 G CA -0.081 44.835 45.100 -0.306 0.000 0.873 101 G HN 0.698 nan 8.290 nan 0.000 0.562 102 F N 0.528 120.490 119.950 0.020 0.000 2.444 102 F HA 0.595 5.122 4.527 -0.000 0.000 0.331 102 F C 1.384 177.192 175.800 0.014 0.000 1.167 102 F CA 0.474 58.483 58.000 0.015 0.000 1.262 102 F CB 0.595 39.602 39.000 0.012 0.000 1.196 102 F HN 0.672 nan 8.300 nan 0.000 0.583 103 R N 0.495 121.134 120.500 0.232 0.000 2.674 103 R HA 0.711 5.051 4.340 -0.000 0.000 0.266 103 R C 0.040 176.404 176.300 0.107 0.000 1.016 103 R CA -0.374 55.799 56.100 0.121 0.000 1.062 103 R CB 1.427 31.776 30.300 0.082 0.000 1.142 103 R HN 0.782 nan 8.270 nan 0.000 0.517 104 A N 1.434 124.293 122.820 0.066 0.000 2.348 104 A HA 0.205 4.525 4.320 -0.000 0.000 0.224 104 A C 1.242 178.845 177.584 0.033 0.000 1.227 104 A CA 0.521 52.586 52.037 0.047 0.000 0.885 104 A CB 0.383 19.406 19.000 0.038 0.000 0.933 104 A HN 0.868 nan 8.150 nan 0.000 0.506 105 G N 0.428 109.249 108.800 0.034 0.000 2.447 105 G HA2 0.294 4.254 3.960 -0.000 0.000 0.211 105 G HA3 0.294 4.254 3.960 -0.000 0.000 0.211 105 G C 0.288 175.202 174.900 0.023 0.000 1.184 105 G CA 0.864 45.978 45.100 0.024 0.000 0.813 105 G HN 0.652 nan 8.290 nan 0.000 0.540 106 D N -1.666 118.754 120.400 0.033 0.000 2.579 106 D HA 0.216 4.856 4.640 -0.000 0.000 0.257 106 D C -0.930 175.403 176.300 0.055 0.000 1.176 106 D CA -0.986 53.030 54.000 0.027 0.000 0.914 106 D CB 0.343 41.157 40.800 0.024 0.000 1.431 106 D HN -0.087 nan 8.370 nan 0.000 0.454 107 N N -0.095 118.625 118.700 0.032 0.000 2.406 107 N HA 0.430 5.170 4.740 -0.000 0.000 0.265 107 N C -1.051 174.600 175.510 0.235 0.000 1.203 107 N CA 0.034 53.128 53.050 0.073 0.000 0.945 107 N CB 0.823 39.169 38.487 -0.235 0.000 1.165 107 N HN 0.511 nan 8.380 nan 0.000 0.485 108 A N 4.309 127.332 122.820 0.339 0.000 2.414 108 A HA 0.448 4.768 4.320 -0.000 0.000 0.286 108 A C -2.647 175.044 177.584 0.179 0.000 1.073 108 A CA -1.446 50.737 52.037 0.244 0.000 0.727 108 A CB 1.381 20.448 19.000 0.112 0.000 1.215 108 A HN 0.274 nan 8.150 nan 0.000 0.430 109 P HA 0.169 nan 4.420 nan 0.000 0.264 109 P C -0.301 176.925 177.300 -0.123 0.000 1.193 109 P CA 0.772 63.694 63.100 -0.296 0.000 0.763 109 P CB 0.330 31.837 31.700 -0.322 0.000 0.810 110 M N 2.279 121.805 119.600 -0.123 0.000 2.537 110 M HA 0.662 5.142 4.480 -0.000 0.000 0.324 110 M C 0.392 176.650 176.300 -0.070 0.000 1.187 110 M CA -0.539 54.713 55.300 -0.080 0.000 0.993 110 M CB 2.255 34.818 32.600 -0.061 0.000 1.666 110 M HN 0.326 nan 8.290 nan 0.000 0.461 111 A N 0.952 123.737 122.820 -0.058 0.000 3.509 111 A HA 0.867 5.187 4.320 -0.000 0.000 0.188 111 A C -1.801 175.761 177.584 -0.037 0.000 1.116 111 A CA -0.312 51.723 52.037 -0.003 0.000 0.859 111 A CB 0.994 19.988 19.000 -0.009 0.000 1.471 111 A HN 0.717 nan 8.150 nan 0.000 0.606 112 Y N -1.888 118.397 120.300 -0.025 0.000 2.588 112 Y HA 0.695 5.245 4.550 -0.000 0.000 0.343 112 Y C -0.895 174.997 175.900 -0.014 0.000 1.065 112 Y CA -0.545 57.547 58.100 -0.013 0.000 1.038 112 Y CB 2.213 40.669 38.460 -0.008 0.000 1.297 112 Y HN 0.643 nan 8.280 nan 0.000 0.467 113 I N 2.897 123.505 120.570 0.063 0.000 2.610 113 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 113 I C -1.945 174.251 176.117 0.131 0.000 1.163 113 I CA -0.155 61.187 61.300 0.070 0.000 1.044 113 I CB 1.593 39.590 38.000 -0.006 0.000 1.251 113 I HN 0.825 nan 8.210 nan 0.000 0.424 114 E N 6.891 127.174 120.200 0.138 0.000 2.388 114 E HA 0.384 4.733 4.350 -0.000 0.000 0.280 114 E C -1.716 174.962 176.600 0.130 0.000 1.019 114 E CA -1.044 55.449 56.400 0.155 0.000 0.806 114 E CB 1.543 31.363 29.700 0.199 0.000 1.246 114 E HN 0.480 nan 8.360 nan 0.000 0.443 115 L N 1.853 123.167 121.223 0.152 0.000 2.485 115 L HA 0.105 4.445 4.340 -0.000 0.000 0.275 115 L C 1.112 178.094 176.870 0.187 0.000 1.207 115 L CA -0.315 54.658 54.840 0.221 0.000 0.855 115 L CB 0.710 42.936 42.059 0.278 0.000 1.114 115 L HN 0.601 nan 8.230 nan 0.000 0.485 116 V N 1.406 121.458 119.914 0.231 0.000 3.565 116 V HA -0.024 4.096 4.120 -0.000 0.000 0.260 116 V C 1.292 177.447 176.094 0.102 0.000 1.231 116 V CA 1.002 63.387 62.300 0.141 0.000 1.100 116 V CB 0.093 32.003 31.823 0.145 0.000 0.807 116 V HN 0.851 nan 8.190 nan 0.000 0.454 117 D N 0.418 120.880 120.400 0.103 0.000 2.349 117 D HA 0.095 4.735 4.640 -0.000 0.000 0.215 117 D C 0.657 176.934 176.300 -0.037 0.000 1.016 117 D CA 0.133 54.123 54.000 -0.016 0.000 0.870 117 D CB 0.558 41.260 40.800 -0.163 0.000 0.917 117 D HN 0.276 nan 8.370 nan 0.000 0.524 118 R N 0.012 120.513 120.500 0.001 0.000 2.533 118 R HA 0.282 4.622 4.340 -0.000 0.000 0.288 118 R C -0.689 175.628 176.300 0.030 0.000 1.039 118 R CA -0.397 55.705 56.100 0.003 0.000 0.909 118 R CB 1.083 31.377 30.300 -0.010 0.000 1.195 118 R HN -0.137 nan 8.270 nan 0.000 0.438 119 S N 0.482 116.193 115.700 0.019 0.000 3.457 119 S HA 0.115 4.585 4.470 -0.000 0.000 0.137 119 S C -0.419 174.180 174.600 -0.001 0.000 0.820 119 S CA -0.676 57.534 58.200 0.017 0.000 1.323 119 S CB -0.480 62.733 63.200 0.022 0.000 1.078 119 S HN 0.497 nan 8.310 nan 0.000 0.661 120 E N 0.000 120.199 120.200 -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 56.396 56.400 -0.007 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