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 3a8j_1_E DATA FIRST_RESID 1 DATA SEQUENCE SNVPAELKYS KEHEWLRKEA DGTYTVGITE HAQELLGDMV FVDLPEVGAT DATA SEQUENCE VSAGDDCAVA ESVXAASDIY APVSGEIVAV NDALSDSPEL VNSEPYAGGW DATA SEQUENCE IFKIKASDES ELESLLDATA YEALLED 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.051 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 2 N N 0.695 119.448 118.700 0.089 0.000 2.459 2 N HA 0.055 4.795 4.740 0.000 0.000 0.181 2 N C -0.308 175.327 175.510 0.209 0.000 1.046 2 N CA 0.870 54.035 53.050 0.193 0.000 0.904 2 N CB 0.297 38.867 38.487 0.137 0.000 0.964 2 N HN 0.437 nan 8.380 nan 0.000 0.444 3 V N 2.559 122.496 119.914 0.037 0.000 2.380 3 V HA 0.274 4.394 4.120 0.000 0.000 0.272 3 V C -2.361 173.669 176.094 -0.107 0.000 1.011 3 V CA -1.482 60.795 62.300 -0.039 0.000 0.826 3 V CB 1.285 33.073 31.823 -0.058 0.000 1.040 3 V HN -0.085 nan 8.190 nan 0.000 0.441 4 P HA 0.117 nan 4.420 nan 0.000 0.265 4 P C 0.927 178.190 177.300 -0.061 0.000 1.187 4 P CA 0.309 63.262 63.100 -0.244 0.000 0.766 4 P CB 1.063 32.472 31.700 -0.485 0.000 0.820 5 A N 3.974 126.765 122.820 -0.050 0.000 1.877 5 A HA -0.175 4.145 4.320 0.000 0.000 0.216 5 A C 1.669 179.265 177.584 0.021 0.000 1.186 5 A CA 1.546 53.585 52.037 0.003 0.000 0.620 5 A CB -0.813 18.179 19.000 -0.013 0.000 0.822 5 A HN 0.652 nan 8.150 nan 0.000 0.443 6 E N 0.350 120.531 120.200 -0.032 0.000 2.489 6 E HA 0.111 4.461 4.350 0.000 0.000 0.193 6 E C 0.264 176.836 176.600 -0.046 0.000 1.057 6 E CA -0.106 56.275 56.400 -0.031 0.000 0.866 6 E CB -0.484 29.187 29.700 -0.048 0.000 0.916 6 E HN 0.577 nan 8.360 nan 0.000 0.500 7 L N 1.128 122.297 121.223 -0.089 0.000 2.416 7 L HA 0.338 4.678 4.340 0.000 0.000 0.262 7 L C 0.616 177.337 176.870 -0.247 0.000 1.093 7 L CA -0.934 53.769 54.840 -0.230 0.000 0.801 7 L CB 0.724 42.474 42.059 -0.514 0.000 1.191 7 L HN -0.212 nan 8.230 nan 0.000 0.459 8 K N 0.785 121.025 120.400 -0.266 0.000 2.123 8 K HA 0.576 4.896 4.320 0.000 0.000 0.248 8 K C -1.255 175.069 176.600 -0.460 0.000 0.969 8 K CA -0.563 55.618 56.287 -0.177 0.000 0.882 8 K CB 1.592 34.074 32.500 -0.030 0.000 1.080 8 K HN 0.279 nan 8.250 nan 0.000 0.441 9 Y N -1.147 119.150 120.300 -0.004 0.000 2.562 9 Y HA 0.274 4.823 4.550 -0.000 0.000 0.345 9 Y C 0.388 176.231 175.900 -0.094 0.000 1.045 9 Y CA -0.777 57.255 58.100 -0.113 0.000 1.028 9 Y CB 2.220 40.489 38.460 -0.319 0.000 1.297 9 Y HN 0.659 nan 8.280 nan 0.000 0.463 10 S N 0.520 116.236 115.700 0.027 0.000 2.704 10 S HA 0.459 4.929 4.470 0.000 0.000 0.305 10 S C 0.618 175.215 174.600 -0.005 0.000 1.107 10 S CA -0.915 57.291 58.200 0.010 0.000 0.993 10 S CB 1.962 65.156 63.200 -0.010 0.000 1.110 10 S HN 0.700 nan 8.310 nan 0.000 0.534 11 K N 0.510 120.899 120.400 -0.018 0.000 2.074 11 K HA -0.119 4.201 4.320 0.000 0.000 0.209 11 K C 0.837 177.320 176.600 -0.195 0.000 1.048 11 K CA 1.803 58.048 56.287 -0.070 0.000 0.926 11 K CB -0.336 32.138 32.500 -0.043 0.000 0.713 11 K HN 0.684 nan 8.250 nan 0.000 0.444 12 E N -0.080 120.069 120.200 -0.084 0.000 2.368 12 E HA 0.007 4.357 4.350 0.000 0.000 0.188 12 E C -0.898 175.784 176.600 0.136 0.000 1.061 12 E CA -0.016 56.394 56.400 0.016 0.000 0.933 12 E CB -0.122 29.648 29.700 0.116 0.000 1.091 12 E HN 0.209 nan 8.360 nan 0.000 0.458 13 H N -0.779 118.428 119.070 0.228 0.000 2.819 13 H HA -0.157 4.399 4.556 0.001 0.000 0.315 13 H C -0.561 174.870 175.328 0.171 0.000 1.242 13 H CA 0.795 57.004 56.048 0.268 0.000 1.157 13 H CB -1.979 28.026 29.762 0.405 0.000 1.451 13 H HN 0.431 nan 8.280 nan 0.000 0.430 14 E N 0.364 120.642 120.200 0.130 0.000 2.249 14 E HA 0.523 4.873 4.350 0.000 0.000 0.263 14 E C 0.550 177.190 176.600 0.067 0.000 0.950 14 E CA -0.957 55.457 56.400 0.024 0.000 0.827 14 E CB 1.985 31.629 29.700 -0.094 0.000 1.220 14 E HN 0.365 nan 8.360 nan 0.000 0.411 15 W N 1.003 122.271 121.300 -0.053 0.000 2.882 15 W HA 0.687 5.347 4.660 -0.001 0.000 0.345 15 W C -1.903 174.509 176.519 -0.180 0.000 1.125 15 W CA -1.124 56.085 57.345 -0.227 0.000 1.167 15 W CB 0.361 29.733 29.460 -0.147 0.000 1.431 15 W HN 0.239 nan 8.180 nan 0.000 0.543 16 L N 2.837 124.137 121.223 0.129 0.000 2.409 16 L HA 0.485 4.825 4.340 0.000 0.000 0.272 16 L C -0.050 177.019 176.870 0.332 0.000 0.980 16 L CA -0.895 54.043 54.840 0.163 0.000 0.826 16 L CB 1.998 44.066 42.059 0.016 0.000 1.268 16 L HN 0.551 nan 8.230 nan 0.000 0.407 17 R N 2.897 123.634 120.500 0.395 0.000 2.265 17 R HA 0.362 4.703 4.340 0.000 0.000 0.328 17 R C -0.382 175.944 176.300 0.043 0.000 0.969 17 R CA -0.724 55.505 56.100 0.215 0.000 0.832 17 R CB 0.942 31.373 30.300 0.218 0.000 1.139 17 R HN 0.583 nan 8.270 nan 0.000 0.457 18 K N 3.398 123.724 120.400 -0.124 0.000 2.412 18 K HA 0.006 4.326 4.320 0.000 0.000 0.281 18 K C -0.511 175.897 176.600 -0.321 0.000 1.027 18 K CA 0.140 56.084 56.287 -0.572 0.000 0.989 18 K CB 0.688 32.911 32.500 -0.462 0.000 0.935 18 K HN 0.526 nan 8.250 nan 0.000 0.475 19 E N 1.988 121.983 120.200 -0.343 0.000 2.239 19 E HA 0.164 4.514 4.350 0.000 0.000 0.261 19 E C 0.807 177.302 176.600 -0.174 0.000 1.016 19 E CA -0.171 56.105 56.400 -0.207 0.000 0.882 19 E CB 1.404 30.994 29.700 -0.183 0.000 1.190 19 E HN 0.723 nan 8.360 nan 0.000 0.415 20 A N 1.570 124.316 122.820 -0.123 0.000 1.903 20 A HA -0.237 4.083 4.320 0.000 0.000 0.219 20 A C 1.313 178.842 177.584 -0.091 0.000 1.191 20 A CA 2.396 54.377 52.037 -0.094 0.000 0.638 20 A CB -0.635 18.322 19.000 -0.071 0.000 0.823 20 A HN 0.637 nan 8.150 nan 0.000 0.451 21 D N -1.989 118.355 120.400 -0.093 0.000 2.352 21 D HA 0.256 4.896 4.640 0.000 0.000 0.232 21 D C 1.182 177.434 176.300 -0.081 0.000 1.055 21 D CA 1.103 55.059 54.000 -0.073 0.000 0.891 21 D CB -0.650 40.115 40.800 -0.058 0.000 0.897 21 D HN 0.911 nan 8.370 nan 0.000 0.529 22 G N 0.146 108.869 108.800 -0.129 0.000 2.225 22 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 22 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 22 G C 0.597 175.383 174.900 -0.190 0.000 0.988 22 G CA 0.604 45.617 45.100 -0.145 0.000 0.625 22 G HN 0.798 nan 8.290 nan 0.000 0.527 23 T N -1.405 113.057 114.554 -0.154 0.000 2.828 23 T HA 0.586 4.936 4.350 0.000 0.000 0.290 23 T C -0.109 174.442 174.700 -0.247 0.000 1.019 23 T CA -0.244 61.810 62.100 -0.078 0.000 1.031 23 T CB 1.486 70.345 68.868 -0.015 0.000 1.001 23 T HN 0.360 nan 8.240 nan 0.000 0.531 24 Y N -0.094 120.198 120.300 -0.014 0.000 2.335 24 Y HA 0.411 4.961 4.550 -0.000 0.000 0.338 24 Y C 0.930 176.785 175.900 -0.074 0.000 0.977 24 Y CA -0.836 57.244 58.100 -0.034 0.000 1.114 24 Y CB 1.631 40.074 38.460 -0.028 0.000 1.182 24 Y HN 0.697 nan 8.280 nan 0.000 0.463 25 T N 4.109 118.679 114.554 0.026 0.000 2.832 25 T HA 0.495 4.845 4.350 0.000 0.000 0.296 25 T C -0.368 174.178 174.700 -0.257 0.000 0.968 25 T CA -0.409 61.636 62.100 -0.092 0.000 1.107 25 T CB 0.328 69.145 68.868 -0.086 0.000 0.916 25 T HN 0.319 nan 8.240 nan 0.000 0.517 26 V N 2.159 121.721 119.914 -0.585 0.000 2.735 26 V HA 0.950 5.070 4.120 0.000 0.000 0.310 26 V C 0.509 175.830 176.094 -1.289 0.000 1.061 26 V CA -0.580 61.075 62.300 -1.074 0.000 0.913 26 V CB 2.022 33.168 31.823 -1.128 0.000 1.005 26 V HN 1.085 nan 8.190 nan 0.000 0.428 27 G N 2.478 110.222 108.800 -1.760 0.000 2.619 27 G HA2 0.733 4.693 3.960 0.000 0.000 0.305 27 G HA3 0.733 4.693 3.960 0.000 0.000 0.305 27 G C -1.398 173.009 174.900 -0.821 0.000 1.330 27 G CA -0.517 43.942 45.100 -1.069 0.000 0.789 27 G HN 0.979 nan 8.290 nan 0.000 0.487 28 I N -1.220 119.248 120.570 -0.170 0.000 2.750 28 I HA 0.789 4.959 4.170 0.000 0.000 0.308 28 I C 0.607 176.921 176.117 0.329 0.000 1.016 28 I CA -0.797 60.541 61.300 0.062 0.000 1.098 28 I CB 2.170 40.208 38.000 0.064 0.000 1.279 28 I HN 0.654 nan 8.210 nan 0.000 0.454 29 T N -0.692 114.105 114.554 0.404 0.000 2.788 29 T HA 0.154 4.504 4.350 0.000 0.000 0.280 29 T C 0.923 175.713 174.700 0.151 0.000 0.984 29 T CA -0.271 62.083 62.100 0.423 0.000 0.972 29 T CB 1.266 70.522 68.868 0.647 0.000 1.039 29 T HN 0.787 nan 8.240 nan 0.000 0.530 30 E N -0.039 120.227 120.200 0.110 0.000 2.085 30 E HA -0.259 4.091 4.350 0.000 0.000 0.194 30 E C 1.867 178.556 176.600 0.147 0.000 0.994 30 E CA 1.743 58.201 56.400 0.097 0.000 0.801 30 E CB -0.470 29.345 29.700 0.192 0.000 0.743 30 E HN 0.905 nan 8.360 nan 0.000 0.453 31 H N 0.038 119.199 119.070 0.152 0.000 2.352 31 H HA -0.063 4.494 4.556 0.001 0.000 0.299 31 H C 1.784 177.110 175.328 -0.004 0.000 1.097 31 H CA 2.476 58.556 56.048 0.053 0.000 1.311 31 H CB -0.223 29.557 29.762 0.030 0.000 1.377 31 H HN 0.191 nan 8.280 nan 0.000 0.504 32 A N 0.190 123.044 122.820 0.056 0.000 1.929 32 A HA -0.168 4.152 4.320 0.000 0.000 0.216 32 A C 2.324 179.877 177.584 -0.052 0.000 1.176 32 A CA 1.518 53.544 52.037 -0.018 0.000 0.628 32 A CB -0.487 18.617 19.000 0.175 0.000 0.816 32 A HN 0.702 nan 8.150 nan 0.000 0.444 33 Q N 0.582 120.372 119.800 -0.016 0.000 2.123 33 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 33 Q C 1.590 177.553 176.000 -0.061 0.000 0.966 33 Q CA 2.040 57.824 55.803 -0.030 0.000 0.845 33 Q CB -0.613 28.113 28.738 -0.021 0.000 0.907 33 Q HN 0.633 nan 8.270 nan 0.000 0.439 34 E N 0.564 120.713 120.200 -0.085 0.000 2.070 34 E HA -0.208 4.142 4.350 0.000 0.000 0.197 34 E C 1.703 178.226 176.600 -0.128 0.000 1.004 34 E CA 1.481 57.822 56.400 -0.099 0.000 0.805 34 E CB -0.515 29.121 29.700 -0.108 0.000 0.744 34 E HN 0.410 nan 8.360 nan 0.000 0.451 35 L N -0.149 120.954 121.223 -0.200 0.000 2.179 35 L HA 0.089 4.429 4.340 0.000 0.000 0.208 35 L C 2.145 178.964 176.870 -0.085 0.000 1.096 35 L CA 1.245 55.986 54.840 -0.165 0.000 0.779 35 L CB -0.550 41.364 42.059 -0.242 0.000 0.922 35 L HN 0.411 nan 8.230 nan 0.000 0.443 36 L N -0.047 121.135 121.223 -0.068 0.000 2.056 36 L HA 0.278 4.618 4.340 0.000 0.000 0.207 36 L C 1.274 178.124 176.870 -0.034 0.000 1.078 36 L CA 1.274 56.094 54.840 -0.035 0.000 0.749 36 L CB -0.935 41.110 42.059 -0.022 0.000 0.901 36 L HN 0.427 nan 8.230 nan 0.000 0.433 37 G N -0.724 108.052 108.800 -0.041 0.000 2.725 37 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 37 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 37 G C -0.901 173.977 174.900 -0.036 0.000 1.357 37 G CA -0.227 44.852 45.100 -0.036 0.000 0.866 37 G HN 0.348 nan 8.290 nan 0.000 0.548 38 D N 0.492 120.869 120.400 -0.039 0.000 2.458 38 D HA 0.291 4.931 4.640 0.000 0.000 0.243 38 D C 0.895 177.161 176.300 -0.057 0.000 1.146 38 D CA 0.482 54.453 54.000 -0.048 0.000 0.877 38 D CB 0.781 41.549 40.800 -0.053 0.000 1.176 38 D HN 0.524 nan 8.370 nan 0.000 0.461 39 M N 2.717 122.280 119.600 -0.063 0.000 2.180 39 M HA 0.071 4.551 4.480 0.000 0.000 0.358 39 M C 0.956 177.178 176.300 -0.130 0.000 1.233 39 M CA -0.407 54.851 55.300 -0.070 0.000 1.114 39 M CB 1.196 33.764 32.600 -0.053 0.000 1.594 39 M HN 0.286 nan 8.290 nan 0.000 0.467 40 V N 2.152 121.958 119.914 -0.180 0.000 3.379 40 V HA 0.392 4.512 4.120 0.000 0.000 0.249 40 V C -0.120 175.564 176.094 -0.682 0.000 1.184 40 V CA 0.244 62.295 62.300 -0.415 0.000 1.106 40 V CB -0.070 31.465 31.823 -0.481 0.000 0.826 40 V HN 0.689 nan 8.190 nan 0.000 0.465 41 F N -0.676 119.257 119.950 -0.029 0.000 2.613 41 F HA 0.816 5.343 4.527 -0.001 0.000 0.314 41 F C -0.564 175.213 175.800 -0.039 0.000 1.075 41 F CA -1.040 56.940 58.000 -0.033 0.000 0.945 41 F CB 2.185 41.167 39.000 -0.030 0.000 1.310 41 F HN -0.141 nan 8.300 nan 0.000 0.467 42 V N 1.981 121.998 119.914 0.170 0.000 2.709 42 V HA 0.527 4.647 4.120 0.000 0.000 0.308 42 V C -1.511 174.611 176.094 0.046 0.000 1.062 42 V CA -0.508 61.834 62.300 0.069 0.000 0.901 42 V CB 1.943 33.772 31.823 0.010 0.000 1.003 42 V HN 0.706 nan 8.190 nan 0.000 0.425 43 D N 6.888 127.294 120.400 0.011 0.000 2.280 43 D HA 0.456 5.096 4.640 0.000 0.000 0.236 43 D C -0.335 175.948 176.300 -0.028 0.000 1.082 43 D CA 0.073 54.060 54.000 -0.021 0.000 0.834 43 D CB 2.028 42.804 40.800 -0.041 0.000 1.100 43 D HN 0.390 nan 8.370 nan 0.000 0.486 44 L N 3.100 124.305 121.223 -0.030 0.000 2.352 44 L HA 0.447 4.787 4.340 0.000 0.000 0.269 44 L C -1.756 175.081 176.870 -0.055 0.000 1.034 44 L CA -1.654 53.168 54.840 -0.029 0.000 0.806 44 L CB 1.152 43.198 42.059 -0.021 0.000 1.244 44 L HN 0.164 nan 8.230 nan 0.000 0.447 45 P HA 0.129 nan 4.420 nan 0.000 0.274 45 P C -1.083 176.171 177.300 -0.077 0.000 1.256 45 P CA -0.576 62.454 63.100 -0.116 0.000 0.795 45 P CB 0.594 32.162 31.700 -0.220 0.000 1.038 46 E N 0.067 120.225 120.200 -0.069 0.000 2.360 46 E HA 0.128 4.478 4.350 0.000 0.000 0.269 46 E C -0.135 176.443 176.600 -0.036 0.000 1.022 46 E CA -0.488 55.886 56.400 -0.043 0.000 0.887 46 E CB 0.532 30.210 29.700 -0.037 0.000 0.990 46 E HN 0.154 nan 8.360 nan 0.000 0.426 47 V N 2.538 122.447 119.914 -0.008 0.000 2.557 47 V HA 0.161 4.281 4.120 0.000 0.000 0.301 47 V C 1.501 177.594 176.094 -0.002 0.000 1.026 47 V CA 1.840 64.146 62.300 0.009 0.000 1.137 47 V CB 0.235 32.077 31.823 0.031 0.000 0.917 47 V HN 1.033 nan 8.190 nan 0.000 0.484 48 G N 3.825 112.623 108.800 -0.003 0.000 2.213 48 G HA2 -0.090 3.870 3.960 0.000 0.000 0.226 48 G HA3 -0.090 3.870 3.960 0.000 0.000 0.226 48 G C 0.445 175.332 174.900 -0.021 0.000 0.992 48 G CA 0.068 45.164 45.100 -0.007 0.000 0.632 48 G HN 1.504 nan 8.290 nan 0.000 0.511 49 A N 0.730 123.525 122.820 -0.041 0.000 2.511 49 A HA 0.584 4.904 4.320 0.000 0.000 0.242 49 A C 0.719 178.270 177.584 -0.055 0.000 1.069 49 A CA 1.382 53.386 52.037 -0.055 0.000 0.763 49 A CB 0.215 19.164 19.000 -0.084 0.000 1.001 49 A HN 0.773 nan 8.150 nan 0.000 0.498 50 T N 2.378 116.907 114.554 -0.042 0.000 2.780 50 T HA 0.483 4.833 4.350 0.000 0.000 0.294 50 T C 0.204 174.877 174.700 -0.046 0.000 0.949 50 T CA -0.067 62.012 62.100 -0.035 0.000 1.074 50 T CB 0.538 69.394 68.868 -0.020 0.000 0.910 50 T HN 1.068 nan 8.240 nan 0.000 0.501 51 V N 1.009 120.894 119.914 -0.049 0.000 2.864 51 V HA 0.836 4.956 4.120 0.000 0.000 0.314 51 V C -0.125 175.958 176.094 -0.019 0.000 1.073 51 V CA -0.976 61.296 62.300 -0.047 0.000 0.956 51 V CB 2.091 33.862 31.823 -0.086 0.000 1.023 51 V HN 0.773 nan 8.190 nan 0.000 0.435 52 S N 1.798 117.493 115.700 -0.007 0.000 2.608 52 S HA 0.794 5.265 4.470 0.000 0.000 0.291 52 S C 0.453 175.062 174.600 0.015 0.000 1.146 52 S CA -0.086 58.115 58.200 0.002 0.000 1.043 52 S CB 1.529 64.731 63.200 0.003 0.000 1.037 52 S HN 1.624 nan 8.310 nan 0.000 0.520 53 A N 1.058 123.886 122.820 0.013 0.000 2.561 53 A HA 0.455 4.775 4.320 0.000 0.000 0.234 53 A C 1.557 179.160 177.584 0.031 0.000 1.055 53 A CA 0.496 52.547 52.037 0.024 0.000 0.756 53 A CB -1.153 17.849 19.000 0.005 0.000 0.986 53 A HN 1.956 nan 8.150 nan 0.000 0.505 54 G N 1.746 110.584 108.800 0.063 0.000 2.225 54 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 54 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 54 G C 0.033 175.025 174.900 0.152 0.000 0.988 54 G CA 0.420 45.548 45.100 0.048 0.000 0.625 54 G HN 0.903 nan 8.290 nan 0.000 0.527 55 D N 2.315 122.795 120.400 0.132 0.000 2.472 55 D HA 0.357 4.997 4.640 0.000 0.000 0.237 55 D C 0.490 176.924 176.300 0.223 0.000 1.141 55 D CA 0.558 54.639 54.000 0.134 0.000 0.875 55 D CB 0.647 41.472 40.800 0.041 0.000 1.192 55 D HN 0.540 nan 8.370 nan 0.000 0.450 56 D N 0.788 121.282 120.400 0.157 0.000 2.380 56 D HA 0.063 4.703 4.640 0.000 0.000 0.230 56 D C 0.623 176.848 176.300 -0.126 0.000 1.154 56 D CA -0.634 53.304 54.000 -0.104 0.000 0.859 56 D CB 0.468 41.164 40.800 -0.173 0.000 1.045 56 D HN 0.409 nan 8.370 nan 0.000 0.495 57 C N 1.353 120.558 119.300 -0.158 0.000 3.385 57 C HA 0.804 5.264 4.460 0.000 0.000 0.288 57 C C 0.408 175.301 174.990 -0.161 0.000 1.429 57 C CA 0.011 58.933 59.018 -0.160 0.000 1.778 57 C CB -0.882 26.729 27.740 -0.216 0.000 2.503 57 C HN 0.787 nan 8.230 nan 0.000 0.646 58 A N 0.114 122.853 122.820 -0.134 0.000 2.610 58 A HA 0.773 5.093 4.320 0.000 0.000 0.291 58 A C -1.624 175.900 177.584 -0.100 0.000 1.086 58 A CA -0.284 51.705 52.037 -0.081 0.000 0.677 58 A CB 0.939 19.943 19.000 0.007 0.000 1.278 58 A HN 0.611 nan 8.150 nan 0.000 0.414 59 V N 0.539 120.415 119.914 -0.063 0.000 2.577 59 V HA 0.697 4.817 4.120 0.000 0.000 0.303 59 V C 0.324 176.409 176.094 -0.016 0.000 1.042 59 V CA -0.243 62.023 62.300 -0.056 0.000 0.872 59 V CB 1.435 33.228 31.823 -0.050 0.000 0.998 59 V HN 1.597 nan 8.190 nan 0.000 0.423 60 A N 4.132 126.946 122.820 -0.011 0.000 2.289 60 A HA 0.706 5.027 4.320 0.000 0.000 0.298 60 A C 0.003 177.603 177.584 0.027 0.000 1.208 60 A CA -0.423 51.620 52.037 0.010 0.000 0.845 60 A CB 0.262 19.263 19.000 0.002 0.000 1.125 60 A HN 0.849 nan 8.150 nan 0.000 0.517 61 E N 2.220 122.456 120.200 0.061 0.000 2.145 61 E HA 0.421 4.771 4.350 0.000 0.000 0.270 61 E C -0.107 176.522 176.600 0.049 0.000 0.906 61 E CA -0.463 55.989 56.400 0.086 0.000 0.761 61 E CB 1.617 31.434 29.700 0.195 0.000 1.116 61 E HN 0.732 nan 8.360 nan 0.000 0.408 62 S N 1.476 117.191 115.700 0.025 0.000 2.718 62 S HA 0.507 4.978 4.470 0.000 0.000 0.292 62 S C 0.561 175.162 174.600 0.001 0.000 1.125 62 S CA -0.799 57.398 58.200 -0.005 0.000 1.013 62 S CB 0.782 63.976 63.200 -0.010 0.000 1.192 62 S HN 0.223 nan 8.310 nan 0.000 0.535 66 A N 0.368 123.203 122.820 0.026 0.000 2.340 66 A HA 0.832 5.153 4.320 0.000 0.000 0.268 66 A C 0.382 177.974 177.584 0.014 0.000 1.100 66 A CA 0.295 52.344 52.037 0.021 0.000 0.803 66 A CB 0.595 19.602 19.000 0.012 0.000 1.043 66 A HN 2.283 nan 8.150 nan 0.000 0.488 67 S N 1.498 117.200 115.700 0.004 0.000 2.689 67 S HA 0.379 4.849 4.470 0.000 0.000 0.274 67 S C -1.497 173.078 174.600 -0.041 0.000 1.176 67 S CA -0.823 57.380 58.200 0.005 0.000 1.014 67 S CB 0.616 63.827 63.200 0.019 0.000 1.071 67 S HN 0.651 nan 8.310 nan 0.000 0.478 68 D N 3.501 123.846 120.400 -0.091 0.000 2.424 68 D HA 0.304 4.945 4.640 0.000 0.000 0.244 68 D C 0.053 176.121 176.300 -0.387 0.000 1.134 68 D CA 0.437 54.260 54.000 -0.294 0.000 0.881 68 D CB 0.647 41.168 40.800 -0.465 0.000 1.191 68 D HN 0.582 nan 8.370 nan 0.000 0.445 69 I N 2.549 122.893 120.570 -0.376 0.000 2.378 69 I HA 0.209 4.379 4.170 0.000 0.000 0.291 69 I C -0.535 175.405 176.117 -0.295 0.000 0.992 69 I CA -0.825 60.355 61.300 -0.200 0.000 1.154 69 I CB 0.815 38.799 38.000 -0.028 0.000 1.315 69 I HN 0.174 nan 8.210 nan 0.000 0.448 70 Y N 3.622 123.971 120.300 0.081 0.000 2.457 70 Y HA 0.576 5.126 4.550 -0.000 0.000 0.333 70 Y C 0.664 176.626 175.900 0.103 0.000 1.119 70 Y CA -0.919 57.220 58.100 0.065 0.000 1.143 70 Y CB 1.479 39.965 38.460 0.045 0.000 1.230 70 Y HN 0.582 nan 8.280 nan 0.000 0.469 71 A N 4.722 127.678 122.820 0.227 0.000 2.484 71 A HA 0.174 4.494 4.320 0.000 0.000 0.268 71 A C -1.630 176.050 177.584 0.159 0.000 1.114 71 A CA -1.070 51.083 52.037 0.194 0.000 0.780 71 A CB -0.214 18.829 19.000 0.072 0.000 1.061 71 A HN 0.618 nan 8.150 nan 0.000 0.505 72 P HA -0.055 nan 4.420 nan 0.000 0.217 72 P C 0.485 177.790 177.300 0.008 0.000 1.151 72 P CA 1.804 64.931 63.100 0.046 0.000 0.828 72 P CB -0.351 31.338 31.700 -0.018 0.000 0.788 73 V N -4.986 114.935 119.914 0.012 0.000 3.160 73 V HA 0.631 4.751 4.120 0.000 0.000 0.310 73 V C -0.293 175.803 176.094 0.004 0.000 1.181 73 V CA -1.142 61.144 62.300 -0.022 0.000 1.047 73 V CB 1.543 33.309 31.823 -0.096 0.000 1.068 73 V HN -0.210 nan 8.190 nan 0.000 0.441 74 S N 0.419 116.115 115.700 -0.007 0.000 2.565 74 S HA 0.906 5.376 4.470 0.000 0.000 0.274 74 S C 0.348 174.952 174.600 0.007 0.000 1.309 74 S CA 0.450 58.650 58.200 0.000 0.000 1.043 74 S CB 0.917 64.115 63.200 -0.002 0.000 0.939 74 S HN 1.812 nan 8.310 nan 0.000 0.504 75 G N 1.303 110.108 108.800 0.009 0.000 2.333 75 G HA2 0.338 4.298 3.960 0.000 0.000 0.288 75 G HA3 0.338 4.298 3.960 0.000 0.000 0.288 75 G C -1.997 172.908 174.900 0.009 0.000 1.286 75 G CA -0.822 44.290 45.100 0.020 0.000 0.865 75 G HN 0.585 nan 8.290 nan 0.000 0.506 76 E N -0.143 120.070 120.200 0.022 0.000 2.171 76 E HA 0.528 4.879 4.350 0.000 0.000 0.271 76 E C 0.008 176.621 176.600 0.022 0.000 0.916 76 E CA -0.871 55.534 56.400 0.008 0.000 0.774 76 E CB 1.101 30.808 29.700 0.012 0.000 1.128 76 E HN 0.325 nan 8.360 nan 0.000 0.403 77 I N 5.813 126.373 120.570 -0.016 0.000 2.517 77 I HA -0.045 4.125 4.170 0.000 0.000 0.285 77 I C 1.267 177.412 176.117 0.046 0.000 1.106 77 I CA 0.406 61.705 61.300 -0.000 0.000 1.402 77 I CB 0.598 38.543 38.000 -0.091 0.000 1.399 77 I HN 0.540 nan 8.210 nan 0.000 0.535 78 V N 3.451 123.424 119.914 0.097 0.000 3.661 78 V HA 0.668 4.788 4.120 0.000 0.000 0.271 78 V C 0.567 176.727 176.094 0.111 0.000 1.315 78 V CA 0.467 62.818 62.300 0.084 0.000 1.072 78 V CB 0.335 32.198 31.823 0.068 0.000 0.830 78 V HN 0.777 nan 8.190 nan 0.000 0.443 79 A N 0.189 123.116 122.820 0.178 0.000 2.608 79 A HA 0.824 5.144 4.320 0.000 0.000 0.292 79 A C -0.927 176.869 177.584 0.353 0.000 1.066 79 A CA 0.053 52.234 52.037 0.241 0.000 0.676 79 A CB 1.831 20.984 19.000 0.256 0.000 1.277 79 A HN 1.452 nan 8.150 nan 0.000 0.413 80 V N -0.864 119.229 119.914 0.299 0.000 3.040 80 V HA 0.768 4.888 4.120 0.000 0.000 0.312 80 V C -0.467 175.601 176.094 -0.044 0.000 1.115 80 V CA -0.993 61.429 62.300 0.203 0.000 0.998 80 V CB 2.144 34.018 31.823 0.084 0.000 1.042 80 V HN 0.893 nan 8.190 nan 0.000 0.433 81 N N 1.972 120.346 118.700 -0.544 0.000 2.719 81 N HA 0.197 4.937 4.740 0.000 0.000 0.243 81 N C 0.636 175.909 175.510 -0.396 0.000 1.104 81 N CA -0.031 52.436 53.050 -0.971 0.000 0.981 81 N CB 0.288 37.733 38.487 -1.737 0.000 1.290 81 N HN 0.747 nan 8.380 nan 0.000 0.513 82 D N 1.920 122.214 120.400 -0.176 0.000 2.280 82 D HA -0.185 4.455 4.640 0.000 0.000 0.206 82 D C 1.386 177.637 176.300 -0.082 0.000 0.988 82 D CA 0.943 54.893 54.000 -0.084 0.000 0.886 82 D CB 0.068 40.859 40.800 -0.013 0.000 0.914 82 D HN 0.654 nan 8.370 nan 0.000 0.473 83 A N 0.387 123.140 122.820 -0.112 0.000 2.067 83 A HA -0.081 4.240 4.320 0.000 0.000 0.219 83 A C 2.279 179.805 177.584 -0.098 0.000 1.158 83 A CA 0.500 52.488 52.037 -0.082 0.000 0.661 83 A CB -0.530 18.428 19.000 -0.070 0.000 0.801 83 A HN 0.246 nan 8.150 nan 0.000 0.452 84 L N -0.677 120.457 121.223 -0.148 0.000 2.362 84 L HA -0.098 4.242 4.340 0.000 0.000 0.219 84 L C 2.557 179.397 176.870 -0.051 0.000 1.134 84 L CA 0.938 55.709 54.840 -0.114 0.000 0.807 84 L CB -0.406 41.565 42.059 -0.147 0.000 0.927 84 L HN 0.302 nan 8.230 nan 0.000 0.447 85 S N -0.315 115.364 115.700 -0.034 0.000 2.383 85 S HA -0.146 4.324 4.470 0.000 0.000 0.227 85 S C 1.377 175.988 174.600 0.018 0.000 1.026 85 S CA 1.243 59.450 58.200 0.011 0.000 0.981 85 S CB -0.035 63.170 63.200 0.009 0.000 0.818 85 S HN 0.468 nan 8.310 nan 0.000 0.472 86 D N 0.074 120.470 120.400 -0.007 0.000 2.388 86 D HA 0.184 4.824 4.640 0.000 0.000 0.208 86 D C -0.025 176.258 176.300 -0.028 0.000 1.035 86 D CA 0.397 54.392 54.000 -0.009 0.000 0.875 86 D CB 0.481 41.278 40.800 -0.005 0.000 0.984 86 D HN 0.143 nan 8.370 nan 0.000 0.508 87 S N 1.668 117.345 115.700 -0.039 0.000 2.128 87 S HA 0.179 4.650 4.470 0.000 0.000 0.157 87 S C -1.977 172.586 174.600 -0.061 0.000 1.650 87 S CA -0.823 57.349 58.200 -0.047 0.000 1.269 87 S CB 1.953 65.132 63.200 -0.034 0.000 1.227 87 S HN 0.064 nan 8.310 nan 0.000 0.405 88 P HA -0.148 nan 4.420 nan 0.000 0.223 88 P C 1.437 178.695 177.300 -0.071 0.000 1.151 88 P CA 0.915 63.969 63.100 -0.076 0.000 0.787 88 P CB 0.176 31.816 31.700 -0.100 0.000 0.788 89 E N 0.989 121.147 120.200 -0.070 0.000 2.265 89 E HA -0.145 4.205 4.350 0.000 0.000 0.196 89 E C 2.012 178.590 176.600 -0.038 0.000 0.996 89 E CA 0.673 57.040 56.400 -0.056 0.000 0.832 89 E CB -1.342 28.326 29.700 -0.054 0.000 0.756 89 E HN 0.289 nan 8.360 nan 0.000 0.491 90 L N 0.986 122.188 121.223 -0.035 0.000 2.189 90 L HA -0.191 4.149 4.340 0.000 0.000 0.214 90 L C 2.593 179.456 176.870 -0.011 0.000 1.097 90 L CA 0.939 55.769 54.840 -0.018 0.000 0.764 90 L CB -0.419 41.628 42.059 -0.021 0.000 0.900 90 L HN 0.026 nan 8.230 nan 0.000 0.436 91 V N 0.025 119.923 119.914 -0.025 0.000 2.490 91 V HA -0.271 3.849 4.120 0.000 0.000 0.250 91 V C 1.818 177.901 176.094 -0.017 0.000 1.061 91 V CA 2.202 64.493 62.300 -0.014 0.000 1.064 91 V CB -0.732 31.076 31.823 -0.025 0.000 0.670 91 V HN 0.568 nan 8.190 nan 0.000 0.461 92 N N 0.249 118.935 118.700 -0.024 0.000 2.278 92 N HA -0.100 4.640 4.740 0.000 0.000 0.181 92 N C 2.003 177.503 175.510 -0.018 0.000 1.023 92 N CA 1.206 54.241 53.050 -0.025 0.000 0.862 92 N CB -0.208 38.262 38.487 -0.028 0.000 1.003 92 N HN 0.534 nan 8.380 nan 0.000 0.431 93 S N 0.345 116.038 115.700 -0.012 0.000 2.395 93 S HA 0.048 4.518 4.470 0.000 0.000 0.225 93 S C 0.786 175.391 174.600 0.009 0.000 1.027 93 S CA 0.632 58.831 58.200 -0.001 0.000 0.965 93 S CB -0.007 63.193 63.200 0.000 0.000 0.812 93 S HN 0.181 nan 8.310 nan 0.000 0.482 94 E N 2.057 122.265 120.200 0.014 0.000 3.786 94 E HA 0.245 4.596 4.350 0.000 0.000 0.215 94 E C -2.132 174.478 176.600 0.017 0.000 1.188 94 E CA -1.951 54.468 56.400 0.032 0.000 1.248 94 E CB 1.405 31.143 29.700 0.064 0.000 1.260 94 E HN 0.418 nan 8.360 nan 0.000 0.426 95 P HA -0.184 nan 4.420 nan 0.000 0.219 95 P C 0.510 177.753 177.300 -0.095 0.000 1.146 95 P CA 1.280 64.303 63.100 -0.128 0.000 0.808 95 P CB 0.111 31.621 31.700 -0.316 0.000 0.779 96 Y N -1.148 119.143 120.300 -0.014 0.000 2.482 96 Y HA 0.387 4.937 4.550 0.001 0.000 0.270 96 Y C 2.174 177.962 175.900 -0.188 0.000 1.152 96 Y CA 0.117 57.940 58.100 -0.460 0.000 1.292 96 Y CB -0.430 37.662 38.460 -0.614 0.000 1.070 96 Y HN 0.020 nan 8.280 nan 0.000 0.528 97 A N -0.361 122.554 122.820 0.158 0.000 2.523 97 A HA 0.518 4.838 4.320 0.000 0.000 0.212 97 A C 2.212 180.001 177.584 0.341 0.000 2.213 97 A CA 0.380 52.536 52.037 0.198 0.000 1.683 97 A CB -1.009 18.061 19.000 0.116 0.000 1.169 97 A HN 0.156 nan 8.150 nan 0.000 0.397 98 G N -0.382 108.559 108.800 0.236 0.000 2.498 98 G HA2 0.138 4.098 3.960 0.000 0.000 0.219 98 G HA3 0.138 4.098 3.960 0.000 0.000 0.219 98 G C 1.114 176.093 174.900 0.132 0.000 1.119 98 G CA 1.327 46.559 45.100 0.219 0.000 0.766 98 G HN 1.032 nan 8.290 nan 0.000 0.552 99 G N 0.483 109.377 108.800 0.157 0.000 2.985 99 G HA2 0.143 4.103 3.960 0.000 0.000 0.209 99 G HA3 0.143 4.103 3.960 0.000 0.000 0.209 99 G C 0.803 175.774 174.900 0.118 0.000 1.165 99 G CA -0.409 44.737 45.100 0.076 0.000 0.776 99 G HN 0.485 nan 8.290 nan 0.000 0.541 100 W N 0.538 121.951 121.300 0.188 0.000 2.274 100 W HA 0.112 4.773 4.660 0.001 0.000 0.345 100 W C -0.020 176.475 176.519 -0.040 0.000 1.265 100 W CA -0.756 56.645 57.345 0.093 0.000 1.293 100 W CB 0.265 29.813 29.460 0.146 0.000 1.175 100 W HN -0.094 nan 8.180 nan 0.000 0.577 101 I N 2.847 123.358 120.570 -0.099 0.000 2.900 101 I HA 0.175 4.345 4.170 0.000 0.000 0.251 101 I C 0.654 176.800 176.117 0.048 0.000 1.102 101 I CA 0.596 61.803 61.300 -0.155 0.000 1.457 101 I CB -1.296 36.635 38.000 -0.115 0.000 1.285 101 I HN 0.487 nan 8.210 nan 0.000 0.459 102 F N 0.179 120.239 119.950 0.183 0.000 2.754 102 F HA 0.714 5.241 4.527 -0.000 0.000 0.320 102 F C -0.886 175.108 175.800 0.322 0.000 1.156 102 F CA -1.475 56.708 58.000 0.305 0.000 0.950 102 F CB 1.110 40.171 39.000 0.102 0.000 1.388 102 F HN -0.324 nan 8.300 nan 0.000 0.485 103 K N 1.518 122.236 120.400 0.529 0.000 2.371 103 K HA 0.723 5.043 4.320 0.000 0.000 0.251 103 K C -1.761 175.049 176.600 0.350 0.000 0.934 103 K CA -0.755 55.693 56.287 0.268 0.000 0.798 103 K CB 2.985 35.534 32.500 0.083 0.000 1.204 103 K HN 0.789 nan 8.250 nan 0.000 0.427 104 I N 1.551 122.292 120.570 0.285 0.000 2.582 104 I HA 0.269 4.439 4.170 0.000 0.000 0.292 104 I C -1.275 174.961 176.117 0.199 0.000 1.066 104 I CA -0.842 60.610 61.300 0.253 0.000 1.053 104 I CB 1.691 39.882 38.000 0.318 0.000 1.241 104 I HN 0.467 nan 8.210 nan 0.000 0.421 105 K N 6.579 127.062 120.400 0.138 0.000 2.266 105 K HA 0.612 4.932 4.320 0.000 0.000 0.274 105 K C -0.371 176.297 176.600 0.114 0.000 1.090 105 K CA -0.357 56.004 56.287 0.122 0.000 0.925 105 K CB 0.951 33.496 32.500 0.074 0.000 1.225 105 K HN 0.656 nan 8.250 nan 0.000 0.458 106 A N 2.665 125.577 122.820 0.153 0.000 2.462 106 A HA 0.122 4.442 4.320 0.000 0.000 0.243 106 A C 0.663 178.285 177.584 0.063 0.000 1.076 106 A CA 0.193 52.281 52.037 0.084 0.000 0.773 106 A CB 0.247 19.279 19.000 0.053 0.000 1.010 106 A HN 0.869 nan 8.150 nan 0.000 0.493 107 S N 0.117 115.836 115.700 0.033 0.000 2.730 107 S HA 0.244 4.714 4.470 0.000 0.000 0.244 107 S C -0.280 174.330 174.600 0.016 0.000 1.022 107 S CA 0.101 58.316 58.200 0.026 0.000 1.014 107 S CB 0.138 63.350 63.200 0.019 0.000 0.963 107 S HN 0.730 nan 8.310 nan 0.000 0.540 108 D N 0.916 121.322 120.400 0.009 0.000 2.375 108 D HA 0.183 4.823 4.640 0.000 0.000 0.241 108 D C 0.171 176.470 176.300 -0.002 0.000 1.361 108 D CA -0.136 53.865 54.000 0.002 0.000 0.995 108 D CB 1.673 42.469 40.800 -0.006 0.000 1.312 108 D HN -0.041 nan 8.370 nan 0.000 0.576 109 E N 0.946 121.152 120.200 0.009 0.000 2.204 109 E HA -0.115 4.235 4.350 0.000 0.000 0.194 109 E C 1.650 178.252 176.600 0.004 0.000 0.989 109 E CA 0.649 57.057 56.400 0.014 0.000 0.824 109 E CB 0.332 30.047 29.700 0.024 0.000 0.756 109 E HN 0.512 nan 8.360 nan 0.000 0.477 110 S N -0.203 115.497 115.700 -0.000 0.000 2.489 110 S HA -0.027 4.443 4.470 0.000 0.000 0.228 110 S C 1.675 176.268 174.600 -0.011 0.000 0.995 110 S CA 0.467 58.666 58.200 -0.002 0.000 0.934 110 S CB 0.081 63.281 63.200 -0.000 0.000 0.771 110 S HN 0.166 nan 8.310 nan 0.000 0.522 111 E N 1.067 121.254 120.200 -0.021 0.000 2.046 111 E HA 0.029 4.379 4.350 0.000 0.000 0.190 111 E C 1.871 178.439 176.600 -0.054 0.000 0.982 111 E CA 1.288 57.667 56.400 -0.036 0.000 0.800 111 E CB -0.286 29.387 29.700 -0.045 0.000 0.756 111 E HN 0.532 nan 8.360 nan 0.000 0.449 112 L N 0.631 121.814 121.223 -0.066 0.000 2.265 112 L HA -0.172 4.168 4.340 0.000 0.000 0.215 112 L C 1.841 178.691 176.870 -0.032 0.000 1.117 112 L CA 1.023 55.809 54.840 -0.091 0.000 0.782 112 L CB -0.156 41.856 42.059 -0.079 0.000 0.914 112 L HN 0.079 nan 8.230 nan 0.000 0.441 113 E N -0.929 119.266 120.200 -0.009 0.000 2.400 113 E HA -0.028 4.322 4.350 0.000 0.000 0.195 113 E C 2.124 178.729 176.600 0.008 0.000 1.012 113 E CA 0.317 56.722 56.400 0.008 0.000 0.875 113 E CB 0.298 30.006 29.700 0.013 0.000 0.859 113 E HN 0.250 nan 8.360 nan 0.000 0.498 114 S N 0.672 116.372 115.700 -0.001 0.000 2.481 114 S HA 0.007 4.477 4.470 0.000 0.000 0.231 114 S C 0.821 175.428 174.600 0.012 0.000 0.996 114 S CA 0.243 58.446 58.200 0.005 0.000 0.942 114 S CB -0.102 63.096 63.200 -0.003 0.000 0.768 114 S HN 0.177 nan 8.310 nan 0.000 0.520 115 L N 2.358 123.583 121.223 0.003 0.000 2.506 115 L HA 0.088 4.428 4.340 0.000 0.000 0.281 115 L C 0.245 177.153 176.870 0.063 0.000 1.228 115 L CA -0.141 54.710 54.840 0.017 0.000 0.850 115 L CB 0.075 42.122 42.059 -0.019 0.000 1.110 115 L HN 0.179 nan 8.230 nan 0.000 0.496 116 L N 1.264 122.555 121.223 0.112 0.000 2.418 116 L HA 0.249 4.589 4.340 0.000 0.000 0.265 116 L C 0.009 177.010 176.870 0.218 0.000 1.143 116 L CA -0.949 53.987 54.840 0.160 0.000 0.809 116 L CB 0.556 42.741 42.059 0.210 0.000 1.124 116 L HN 0.621 nan 8.230 nan 0.000 0.456 117 D N 1.221 121.735 120.400 0.190 0.000 2.451 117 D HA 0.291 4.931 4.640 0.000 0.000 0.259 117 D C 0.902 177.374 176.300 0.286 0.000 1.201 117 D CA -0.187 53.942 54.000 0.215 0.000 1.028 117 D CB 0.949 41.823 40.800 0.124 0.000 1.095 117 D HN 0.519 nan 8.370 nan 0.000 0.539 118 A N -0.040 122.947 122.820 0.278 0.000 1.884 118 A HA -0.246 4.074 4.320 0.000 0.000 0.219 118 A C 2.194 179.811 177.584 0.055 0.000 1.197 118 A CA 3.612 55.768 52.037 0.199 0.000 0.637 118 A CB -1.811 17.283 19.000 0.156 0.000 0.827 118 A HN 0.825 nan 8.150 nan 0.000 0.450 119 T N -2.108 112.479 114.554 0.055 0.000 2.746 119 T HA 0.038 4.389 4.350 0.000 0.000 0.267 119 T C 1.926 176.632 174.700 0.011 0.000 1.039 119 T CA 2.033 64.143 62.100 0.017 0.000 1.142 119 T CB -0.642 68.236 68.868 0.016 0.000 0.866 119 T HN 0.718 nan 8.240 nan 0.000 0.444 120 A N 0.067 122.916 122.820 0.048 0.000 1.933 120 A HA 0.004 4.324 4.320 0.000 0.000 0.218 120 A C 2.210 179.824 177.584 0.050 0.000 1.175 120 A CA 1.653 53.720 52.037 0.050 0.000 0.628 120 A CB -1.245 17.803 19.000 0.081 0.000 0.814 120 A HN 0.672 nan 8.150 nan 0.000 0.444 121 Y N 0.811 121.053 120.300 -0.096 0.000 2.163 121 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 121 Y C 2.242 178.036 175.900 -0.176 0.000 1.136 121 Y CA 1.886 59.876 58.100 -0.183 0.000 1.147 121 Y CB -0.416 37.753 38.460 -0.485 0.000 0.987 121 Y HN 0.488 nan 8.280 nan 0.000 0.509 122 E N -0.054 120.009 120.200 -0.228 0.000 2.114 122 E HA -0.300 4.050 4.350 0.000 0.000 0.199 122 E C 2.328 178.798 176.600 -0.216 0.000 1.008 122 E CA 1.239 57.498 56.400 -0.235 0.000 0.810 122 E CB -0.383 29.244 29.700 -0.121 0.000 0.739 122 E HN 0.569 nan 8.360 nan 0.000 0.456 123 A N 1.220 123.953 122.820 -0.146 0.000 1.902 123 A HA -0.166 4.154 4.320 0.000 0.000 0.217 123 A C 2.176 179.675 177.584 -0.141 0.000 1.181 123 A CA 1.077 53.047 52.037 -0.112 0.000 0.623 123 A CB -0.524 18.441 19.000 -0.058 0.000 0.818 123 A HN 0.224 nan 8.150 nan 0.000 0.443 124 L N -0.199 120.917 121.223 -0.179 0.000 2.131 124 L HA -0.088 4.253 4.340 0.000 0.000 0.210 124 L C 2.112 178.838 176.870 -0.239 0.000 1.092 124 L CA 1.595 56.331 54.840 -0.173 0.000 0.759 124 L CB -0.417 41.562 42.059 -0.133 0.000 0.903 124 L HN 0.410 nan 8.230 nan 0.000 0.435 125 L N -1.206 119.779 121.223 -0.397 0.000 2.313 125 L HA -0.098 4.242 4.340 0.000 0.000 0.214 125 L C 2.299 179.028 176.870 -0.235 0.000 1.119 125 L CA 0.659 55.254 54.840 -0.409 0.000 0.809 125 L CB -0.498 41.233 42.059 -0.547 0.000 0.933 125 L HN 0.331 nan 8.230 nan 0.000 0.449 126 E N -0.081 120.012 120.200 -0.179 0.000 2.274 126 E HA -0.096 4.254 4.350 0.000 0.000 0.194 126 E C 0.351 176.904 176.600 -0.078 0.000 0.996 126 E CA 0.028 56.361 56.400 -0.111 0.000 0.840 126 E CB 0.096 29.741 29.700 -0.091 0.000 0.772 126 E HN 0.476 nan 8.360 nan 0.000 0.491 127 D N 0.000 120.355 120.400 -0.076 0.000 6.856 127 D HA 0.000 4.640 4.640 0.000 0.000 0.175 127 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 127 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 127 D HN 0.000 nan 8.370 nan 0.000 0.683