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 1csg_1_B DATA FIRST_RESID 5 DATA SEQUENCE SPSPSTQPWE HVNAIQEARR LLNLSRDTAA EMNETVEVIS EMFDLQEPTc DATA SEQUENCE LQTRLELYKQ GLRGSLTKLK GPLTMMASHY KQHcPPTPET ScATQIITFE DATA SEQUENCE SFKENLKDFL LVIPFDcWEP 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.628 174.600 0.047 0.000 1.055 5 S CA 0.000 58.226 58.200 0.043 0.000 1.107 5 S CB 0.000 63.218 63.200 0.031 0.000 0.593 6 P HA 0.687 nan 4.420 nan 0.000 0.275 6 P C -0.867 176.484 177.300 0.085 0.000 1.266 6 P CA -0.521 62.644 63.100 0.109 0.000 0.793 6 P CB 0.532 32.354 31.700 0.203 0.000 1.074 7 S N 0.842 116.584 115.700 0.071 0.000 2.733 7 S HA 0.292 4.762 4.470 -0.000 0.000 0.294 7 S C -2.079 172.535 174.600 0.022 0.000 1.149 7 S CA -0.722 57.507 58.200 0.049 0.000 1.034 7 S CB 2.103 65.326 63.200 0.038 0.000 1.015 7 S HN 0.443 nan 8.310 nan 0.000 0.486 8 P HA -0.020 nan 4.420 nan 0.000 0.242 8 P C 0.853 178.013 177.300 -0.234 0.000 1.197 8 P CA 0.461 63.531 63.100 -0.050 0.000 0.765 8 P CB -0.000 31.727 31.700 0.044 0.000 0.936 9 S N -0.560 115.077 115.700 -0.105 0.000 2.404 9 S HA -0.051 4.419 4.470 -0.000 0.000 0.223 9 S C 1.942 176.498 174.600 -0.075 0.000 1.040 9 S CA 1.412 59.558 58.200 -0.091 0.000 0.957 9 S CB -1.433 61.807 63.200 0.065 0.000 0.826 9 S HN 0.282 nan 8.310 nan 0.000 0.491 10 T N -0.156 114.364 114.554 -0.057 0.000 2.983 10 T HA 0.184 4.534 4.350 -0.000 0.000 0.250 10 T C 0.713 175.342 174.700 -0.118 0.000 1.037 10 T CA 0.149 62.213 62.100 -0.061 0.000 1.142 10 T CB -0.261 68.588 68.868 -0.032 0.000 0.876 10 T HN 0.291 nan 8.240 nan 0.000 0.455 11 Q N 2.288 122.004 119.800 -0.140 0.000 2.607 11 Q HA 0.311 4.651 4.340 -0.000 0.000 0.247 11 Q C -2.894 172.924 176.000 -0.302 0.000 1.033 11 Q CA -1.996 53.630 55.803 -0.295 0.000 0.769 11 Q CB 1.857 30.473 28.738 -0.204 0.000 1.169 11 Q HN 0.290 nan 8.270 nan 0.000 0.508 12 P HA 0.062 nan 4.420 nan 0.000 0.232 12 P C -0.349 176.746 177.300 -0.343 0.000 1.814 12 P CA -0.191 62.721 63.100 -0.313 0.000 1.085 12 P CB -0.158 31.265 31.700 -0.461 0.000 1.901 13 W N 1.205 122.404 121.300 -0.167 0.000 2.381 13 W HA -0.107 4.553 4.660 0.000 0.000 0.301 13 W C 2.109 178.523 176.519 -0.175 0.000 1.205 13 W CA 0.815 58.057 57.345 -0.171 0.000 1.285 13 W CB -0.254 29.137 29.460 -0.115 0.000 1.133 13 W HN 0.276 nan 8.180 nan 0.000 0.521 14 E N -0.742 119.516 120.200 0.098 0.000 2.051 14 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 14 E C 1.959 178.534 176.600 -0.042 0.000 0.991 14 E CA 1.552 57.971 56.400 0.033 0.000 0.799 14 E CB -0.903 28.823 29.700 0.044 0.000 0.748 14 E HN 0.518 nan 8.360 nan 0.000 0.449 15 H N 0.601 119.532 119.070 -0.232 0.000 2.387 15 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 15 H C 2.071 177.185 175.328 -0.357 0.000 1.090 15 H CA 1.383 57.227 56.048 -0.341 0.000 1.332 15 H CB 0.288 29.637 29.762 -0.688 0.000 1.386 15 H HN -0.042 nan 8.280 nan 0.000 0.516 16 V N 1.387 120.969 119.914 -0.553 0.000 2.379 16 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 16 V C 1.903 177.766 176.094 -0.386 0.000 1.044 16 V CA 2.034 63.896 62.300 -0.731 0.000 1.036 16 V CB -0.548 30.730 31.823 -0.910 0.000 0.664 16 V HN 0.514 nan 8.190 nan 0.000 0.453 17 N N 0.161 118.749 118.700 -0.186 0.000 2.331 17 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 17 N C 1.877 177.330 175.510 -0.095 0.000 1.019 17 N CA 0.946 53.944 53.050 -0.085 0.000 0.881 17 N CB -0.207 38.277 38.487 -0.005 0.000 0.972 17 N HN 0.484 nan 8.380 nan 0.000 0.435 18 A N 1.324 124.070 122.820 -0.123 0.000 1.877 18 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 18 A C 2.078 179.596 177.584 -0.111 0.000 1.186 18 A CA 1.016 52.998 52.037 -0.091 0.000 0.620 18 A CB -0.574 18.382 19.000 -0.073 0.000 0.822 18 A HN 0.185 nan 8.150 nan 0.000 0.443 19 I N -0.911 119.537 120.570 -0.203 0.000 2.286 19 I HA -0.284 3.885 4.170 -0.000 0.000 0.248 19 I C 2.774 178.844 176.117 -0.079 0.000 1.115 19 I CA 1.632 62.843 61.300 -0.147 0.000 1.392 19 I CB -0.356 37.526 38.000 -0.196 0.000 1.065 19 I HN 0.465 nan 8.210 nan 0.000 0.418 20 Q N 0.415 120.166 119.800 -0.081 0.000 2.167 20 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 20 Q C 2.180 178.163 176.000 -0.027 0.000 0.970 20 Q CA 1.156 56.936 55.803 -0.039 0.000 0.855 20 Q CB 0.180 28.897 28.738 -0.036 0.000 0.911 20 Q HN 0.344 nan 8.270 nan 0.000 0.438 21 E N 0.038 120.220 120.200 -0.031 0.000 2.047 21 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 21 E C 1.847 178.441 176.600 -0.010 0.000 0.987 21 E CA 1.085 57.476 56.400 -0.016 0.000 0.799 21 E CB -0.218 29.475 29.700 -0.012 0.000 0.752 21 E HN 0.395 nan 8.360 nan 0.000 0.449 22 A N 1.909 124.720 122.820 -0.014 0.000 1.917 22 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 22 A C 2.159 179.732 177.584 -0.017 0.000 1.182 22 A CA 1.542 53.573 52.037 -0.010 0.000 0.633 22 A CB -0.428 18.565 19.000 -0.011 0.000 0.819 22 A HN 0.096 nan 8.150 nan 0.000 0.448 23 R N -1.017 119.471 120.500 -0.020 0.000 2.073 23 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 23 R C 2.374 178.666 176.300 -0.012 0.000 1.134 23 R CA 1.290 57.378 56.100 -0.019 0.000 0.952 23 R CB -0.602 29.690 30.300 -0.013 0.000 0.850 23 R HN 0.473 nan 8.270 nan 0.000 0.433 24 R N 1.299 121.794 120.500 -0.007 0.000 2.081 24 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 24 R C 2.340 178.641 176.300 0.001 0.000 1.131 24 R CA 1.165 57.264 56.100 -0.003 0.000 0.960 24 R CB -0.395 29.904 30.300 -0.002 0.000 0.856 24 R HN 0.230 nan 8.270 nan 0.000 0.436 25 L N 0.421 121.646 121.223 0.004 0.000 2.093 25 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 25 L C 2.550 179.428 176.870 0.012 0.000 1.085 25 L CA 0.778 55.626 54.840 0.013 0.000 0.755 25 L CB -0.357 41.713 42.059 0.019 0.000 0.904 25 L HN 0.177 nan 8.230 nan 0.000 0.435 26 L N -0.069 121.153 121.223 -0.001 0.000 2.017 26 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 26 L C 2.470 179.335 176.870 -0.010 0.000 1.073 26 L CA 1.429 56.261 54.840 -0.013 0.000 0.745 26 L CB -0.606 41.429 42.059 -0.040 0.000 0.894 26 L HN 0.429 nan 8.230 nan 0.000 0.432 27 N N 0.264 118.959 118.700 -0.008 0.000 2.430 27 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 27 N C 1.307 176.819 175.510 0.003 0.000 1.032 27 N CA 0.921 53.968 53.050 -0.005 0.000 0.893 27 N CB 0.211 38.696 38.487 -0.003 0.000 0.957 27 N HN 0.193 nan 8.380 nan 0.000 0.442 28 L N 0.707 121.935 121.223 0.009 0.000 2.640 28 L HA 0.211 4.551 4.340 -0.000 0.000 0.230 28 L C 0.245 177.130 176.870 0.025 0.000 1.123 28 L CA 0.231 55.080 54.840 0.015 0.000 0.900 28 L CB 0.155 42.223 42.059 0.016 0.000 1.146 28 L HN -0.117 nan 8.230 nan 0.000 0.484 29 S N 0.881 116.597 115.700 0.027 0.000 2.516 29 S HA 0.296 4.766 4.470 -0.000 0.000 0.282 29 S C 0.393 175.021 174.600 0.048 0.000 1.286 29 S CA -0.174 58.054 58.200 0.047 0.000 1.066 29 S CB 0.594 63.820 63.200 0.043 0.000 0.884 29 S HN 0.215 nan 8.310 nan 0.000 0.491 30 R N 2.142 122.678 120.500 0.061 0.000 2.435 30 R HA 0.397 4.737 4.340 -0.000 0.000 0.308 30 R C -1.552 174.796 176.300 0.079 0.000 0.975 30 R CA -0.372 55.762 56.100 0.057 0.000 0.867 30 R CB 0.897 31.222 30.300 0.042 0.000 1.171 30 R HN 0.631 nan 8.270 nan 0.000 0.470 31 D N 0.607 121.065 120.400 0.097 0.000 2.497 31 D HA 0.341 4.981 4.640 -0.000 0.000 0.243 31 D C -0.531 175.818 176.300 0.081 0.000 1.039 31 D CA -0.339 53.731 54.000 0.117 0.000 1.052 31 D CB 1.893 42.830 40.800 0.228 0.000 1.344 31 D HN 0.425 nan 8.370 nan 0.000 0.553 32 T N -1.675 112.917 114.554 0.062 0.000 2.902 32 T HA 0.524 4.874 4.350 -0.000 0.000 0.280 32 T C 1.223 175.952 174.700 0.048 0.000 0.992 32 T CA -0.641 61.483 62.100 0.041 0.000 1.015 32 T CB 1.545 70.424 68.868 0.019 0.000 1.044 32 T HN 0.352 nan 8.240 nan 0.000 0.520 33 A N 1.162 124.005 122.820 0.038 0.000 1.917 33 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 33 A C 2.567 180.170 177.584 0.031 0.000 1.182 33 A CA 2.072 54.132 52.037 0.039 0.000 0.633 33 A CB -1.538 17.479 19.000 0.027 0.000 0.819 33 A HN 1.159 nan 8.150 nan 0.000 0.448 34 A N -0.589 122.239 122.820 0.012 0.000 1.865 34 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 34 A C 1.971 179.540 177.584 -0.025 0.000 1.191 34 A CA 1.717 53.750 52.037 -0.007 0.000 0.623 34 A CB -0.526 18.464 19.000 -0.017 0.000 0.826 34 A HN 0.498 nan 8.150 nan 0.000 0.444 35 E N -0.603 119.576 120.200 -0.036 0.000 2.085 35 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 35 E C 2.051 178.628 176.600 -0.039 0.000 0.994 35 E CA 1.275 57.608 56.400 -0.111 0.000 0.801 35 E CB -0.390 29.247 29.700 -0.105 0.000 0.743 35 E HN 0.503 nan 8.360 nan 0.000 0.453 36 M N 0.297 119.962 119.600 0.109 0.000 2.202 36 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 36 M C 1.148 177.540 176.300 0.153 0.000 1.063 36 M CA 1.167 56.596 55.300 0.214 0.000 1.097 36 M CB -1.169 31.518 32.600 0.144 0.000 1.382 36 M HN -0.046 nan 8.290 nan 0.000 0.413 37 N N 0.625 119.366 118.700 0.068 0.000 2.322 37 N HA 0.060 4.800 4.740 -0.000 0.000 0.216 37 N C -0.397 175.124 175.510 0.018 0.000 1.144 37 N CA 0.011 53.089 53.050 0.047 0.000 0.830 37 N CB 0.317 38.820 38.487 0.027 0.000 1.034 37 N HN 0.403 nan 8.380 nan 0.000 0.484 38 E N -0.431 119.766 120.200 -0.005 0.000 2.312 38 E HA 0.272 4.622 4.350 -0.000 0.000 0.259 38 E C -0.047 176.558 176.600 0.009 0.000 1.122 38 E CA -0.320 56.048 56.400 -0.052 0.000 0.922 38 E CB 0.883 30.475 29.700 -0.181 0.000 1.109 38 E HN 0.156 nan 8.360 nan 0.000 0.442 39 T N -1.919 112.629 114.554 -0.009 0.000 2.863 39 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 39 T C -0.354 174.347 174.700 0.002 0.000 1.009 39 T CA -0.944 61.171 62.100 0.025 0.000 0.989 39 T CB 1.168 70.048 68.868 0.020 0.000 1.004 39 T HN 0.320 nan 8.240 nan 0.000 0.455 40 V N -0.910 119.026 119.914 0.036 0.000 3.007 40 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 40 V C -0.679 175.455 176.094 0.068 0.000 1.120 40 V CA -1.282 61.026 62.300 0.013 0.000 0.980 40 V CB 1.791 33.576 31.823 -0.063 0.000 1.033 40 V HN 0.996 nan 8.190 nan 0.000 0.429 41 E N 1.356 121.587 120.200 0.052 0.000 2.301 41 E HA 0.652 5.002 4.350 -0.000 0.000 0.275 41 E C -0.575 176.065 176.600 0.068 0.000 1.030 41 E CA -0.517 55.911 56.400 0.047 0.000 0.852 41 E CB 2.079 31.787 29.700 0.012 0.000 1.060 41 E HN 0.881 nan 8.360 nan 0.000 0.401 42 V N -0.374 119.558 119.914 0.030 0.000 3.130 42 V HA 0.471 4.591 4.120 -0.000 0.000 0.310 42 V C -0.203 175.834 176.094 -0.096 0.000 1.158 42 V CA -1.251 61.020 62.300 -0.048 0.000 1.029 42 V CB 1.461 33.304 31.823 0.033 0.000 1.057 42 V HN 0.463 nan 8.190 nan 0.000 0.436 43 I N 2.376 122.839 120.570 -0.179 0.000 2.696 43 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 43 I C 1.655 177.733 176.117 -0.065 0.000 1.129 43 I CA 0.765 61.992 61.300 -0.122 0.000 1.410 43 I CB 1.683 39.589 38.000 -0.158 0.000 1.399 43 I HN 1.068 nan 8.210 nan 0.000 0.579 44 S N 3.214 118.894 115.700 -0.033 0.000 2.478 44 S HA 0.069 4.539 4.470 -0.000 0.000 0.222 44 S C 0.477 175.078 174.600 0.002 0.000 1.008 44 S CA -0.285 57.910 58.200 -0.010 0.000 0.928 44 S CB -0.089 63.108 63.200 -0.006 0.000 0.781 44 S HN 0.653 nan 8.310 nan 0.000 0.518 45 E N 1.239 121.439 120.200 0.000 0.000 2.349 45 E HA 0.418 4.768 4.350 -0.000 0.000 0.265 45 E C -0.220 176.408 176.600 0.047 0.000 1.064 45 E CA -0.210 56.200 56.400 0.017 0.000 0.886 45 E CB 0.377 30.084 29.700 0.012 0.000 1.036 45 E HN 0.126 nan 8.360 nan 0.000 0.413 46 M N 1.661 121.303 119.600 0.071 0.000 2.573 46 M HA 0.342 4.822 4.480 -0.000 0.000 0.309 46 M C -0.736 175.686 176.300 0.203 0.000 1.202 46 M CA -0.983 54.399 55.300 0.136 0.000 0.975 46 M CB 0.838 33.509 32.600 0.119 0.000 1.600 46 M HN 0.523 nan 8.290 nan 0.000 0.479 47 F N 2.400 122.418 119.950 0.112 0.000 2.543 47 F HA 0.080 4.607 4.527 0.000 0.000 0.375 47 F C 0.316 176.128 175.800 0.019 0.000 1.075 47 F CA 0.087 58.140 58.000 0.088 0.000 1.225 47 F CB -0.036 39.079 39.000 0.190 0.000 1.099 47 F HN 0.353 nan 8.300 nan 0.000 0.561 48 D N 6.961 127.112 120.400 -0.416 0.000 2.471 48 D HA 0.125 4.764 4.640 -0.000 0.000 0.245 48 D C 0.927 176.857 176.300 -0.617 0.000 1.116 48 D CA -0.306 53.471 54.000 -0.372 0.000 0.853 48 D CB 1.174 41.845 40.800 -0.215 0.000 1.123 48 D HN 0.652 nan 8.370 nan 0.000 0.540 49 L N 2.926 123.846 121.223 -0.505 0.000 2.275 49 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 49 L C 1.774 178.497 176.870 -0.244 0.000 1.119 49 L CA 1.025 55.605 54.840 -0.432 0.000 0.790 49 L CB 0.143 42.089 42.059 -0.188 0.000 0.919 49 L HN 0.402 nan 8.230 nan 0.000 0.443 50 Q N -0.682 119.004 119.800 -0.191 0.000 2.378 50 Q HA -0.041 4.299 4.340 -0.000 0.000 0.205 50 Q C 0.764 176.671 176.000 -0.156 0.000 0.954 50 Q CA 0.621 56.351 55.803 -0.122 0.000 0.901 50 Q CB 0.217 28.903 28.738 -0.087 0.000 0.981 50 Q HN 0.159 nan 8.270 nan 0.000 0.483 51 E N 1.023 121.079 120.200 -0.240 0.000 3.374 51 E HA 0.139 4.489 4.350 -0.000 0.000 0.223 51 E C -2.560 173.815 176.600 -0.375 0.000 1.210 51 E CA -1.953 54.304 56.400 -0.239 0.000 0.987 51 E CB 0.861 30.463 29.700 -0.163 0.000 1.322 51 E HN 0.020 nan 8.360 nan 0.000 0.404 52 P HA 0.069 nan 4.420 nan 0.000 0.259 52 P C -0.505 176.610 177.300 -0.308 0.000 1.635 52 P CA -0.057 62.668 63.100 -0.626 0.000 1.199 52 P CB -0.176 30.805 31.700 -1.197 0.000 1.850 53 T N 1.792 116.271 114.554 -0.125 0.000 2.837 53 T HA 0.178 4.528 4.350 -0.000 0.000 0.285 53 T C 0.578 175.280 174.700 0.003 0.000 0.984 53 T CA -0.070 61.992 62.100 -0.062 0.000 1.049 53 T CB 0.276 69.112 68.868 -0.053 0.000 0.947 53 T HN 0.402 nan 8.240 nan 0.000 0.472 54 c N 2.344 120.929 118.600 -0.025 0.000 4.397 54 c HA -0.115 4.455 4.570 -0.000 0.000 0.291 54 c C 1.844 175.916 174.090 -0.030 0.000 1.408 54 c CA -0.064 56.250 56.329 -0.025 0.000 1.971 54 c CB -3.093 39.397 42.510 -0.034 0.000 1.258 54 c HN 0.968 nan 8.230 nan 0.000 0.795 55 L N 1.314 122.524 121.223 -0.023 0.000 2.012 55 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 55 L C 2.508 179.377 176.870 -0.001 0.000 1.073 55 L CA 2.421 57.236 54.840 -0.042 0.000 0.748 55 L CB -0.337 41.678 42.059 -0.075 0.000 0.891 55 L HN 0.502 nan 8.230 nan 0.000 0.431 56 Q N -0.904 118.918 119.800 0.037 0.000 2.016 56 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 56 Q C 2.161 178.164 176.000 0.005 0.000 0.978 56 Q CA 2.197 58.035 55.803 0.058 0.000 0.833 56 Q CB -1.174 27.606 28.738 0.070 0.000 0.895 56 Q HN 0.534 nan 8.270 nan 0.000 0.427 57 T N 1.698 116.238 114.554 -0.024 0.000 2.685 57 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 57 T C 1.861 176.481 174.700 -0.133 0.000 1.034 57 T CA 1.748 63.813 62.100 -0.058 0.000 1.149 57 T CB -0.203 68.631 68.868 -0.057 0.000 0.860 57 T HN 0.276 nan 8.240 nan 0.000 0.449 58 R N 0.330 120.714 120.500 -0.193 0.000 2.081 58 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 58 R C 2.363 178.392 176.300 -0.451 0.000 1.131 58 R CA 1.166 57.018 56.100 -0.413 0.000 0.960 58 R CB -0.391 29.666 30.300 -0.405 0.000 0.856 58 R HN 0.391 nan 8.270 nan 0.000 0.436 59 L N 0.150 121.275 121.223 -0.163 0.000 2.291 59 L HA -0.100 4.240 4.340 -0.000 0.000 0.214 59 L C 1.972 178.883 176.870 0.068 0.000 1.120 59 L CA 1.081 55.944 54.840 0.038 0.000 0.799 59 L CB -0.141 42.011 42.059 0.155 0.000 0.925 59 L HN 0.232 nan 8.230 nan 0.000 0.446 60 E N 0.148 120.354 120.200 0.011 0.000 2.021 60 E HA -0.144 4.206 4.350 -0.000 0.000 0.189 60 E C 2.298 178.919 176.600 0.035 0.000 0.980 60 E CA 0.890 57.310 56.400 0.033 0.000 0.803 60 E CB -0.107 29.600 29.700 0.013 0.000 0.766 60 E HN 0.347 nan 8.360 nan 0.000 0.449 61 L N 0.355 121.555 121.223 -0.037 0.000 2.042 61 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 61 L C 2.506 179.455 176.870 0.132 0.000 1.076 61 L CA 1.188 56.020 54.840 -0.012 0.000 0.749 61 L CB -0.693 41.303 42.059 -0.106 0.000 0.893 61 L HN 0.210 nan 8.230 nan 0.000 0.432 62 Y N 0.861 121.215 120.300 0.091 0.000 2.097 62 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 62 Y C 2.662 178.714 175.900 0.254 0.000 1.152 62 Y CA 1.136 59.353 58.100 0.196 0.000 1.136 62 Y CB -0.754 37.660 38.460 -0.077 0.000 0.975 62 Y HN 0.107 nan 8.280 nan 0.000 0.498 63 K N -0.121 120.457 120.400 0.297 0.000 2.063 63 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 63 K C 2.011 178.714 176.600 0.173 0.000 1.048 63 K CA 1.858 58.270 56.287 0.209 0.000 0.928 63 K CB -0.311 32.272 32.500 0.138 0.000 0.713 63 K HN 0.468 nan 8.250 nan 0.000 0.442 64 Q N -0.543 119.341 119.800 0.140 0.000 2.297 64 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 64 Q C 1.828 177.857 176.000 0.049 0.000 0.962 64 Q CA 1.036 56.885 55.803 0.076 0.000 0.879 64 Q CB 0.126 28.893 28.738 0.049 0.000 0.947 64 Q HN 0.392 nan 8.270 nan 0.000 0.462 65 G N -0.029 108.826 108.800 0.091 0.000 3.181 65 G HA2 0.059 4.019 3.960 -0.000 0.000 0.219 65 G HA3 0.059 4.019 3.960 -0.000 0.000 0.219 65 G C 0.153 174.883 174.900 -0.282 0.000 1.182 65 G CA -0.213 44.761 45.100 -0.210 0.000 0.791 65 G HN 0.072 nan 8.290 nan 0.000 0.537 66 L N 2.481 123.717 121.223 0.021 0.000 2.384 66 L HA 0.304 4.644 4.340 -0.000 0.000 0.258 66 L C 0.190 177.078 176.870 0.031 0.000 1.266 66 L CA -0.375 54.541 54.840 0.126 0.000 1.162 66 L CB -0.323 41.843 42.059 0.178 0.000 1.375 66 L HN 0.016 nan 8.230 nan 0.000 0.420 67 R N 1.816 122.276 120.500 -0.067 0.000 2.234 67 R HA 0.577 4.917 4.340 -0.000 0.000 0.324 67 R C 0.999 177.256 176.300 -0.070 0.000 1.054 67 R CA 0.506 56.458 56.100 -0.247 0.000 0.912 67 R CB 0.552 30.375 30.300 -0.796 0.000 1.030 67 R HN 0.719 nan 8.270 nan 0.000 0.455 68 G N 2.061 110.836 108.800 -0.040 0.000 2.552 68 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.267 68 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.267 68 G C 0.883 175.822 174.900 0.066 0.000 1.174 68 G CA 0.355 45.459 45.100 0.007 0.000 0.955 68 G HN 0.512 nan 8.290 nan 0.000 0.546 69 S N 0.108 115.868 115.700 0.100 0.000 2.442 69 S HA 0.077 4.547 4.470 -0.000 0.000 0.236 69 S C 2.250 176.915 174.600 0.108 0.000 1.007 69 S CA 1.895 60.151 58.200 0.092 0.000 0.965 69 S CB -0.044 63.211 63.200 0.091 0.000 0.773 69 S HN 0.749 nan 8.310 nan 0.000 0.504 70 L N 2.132 123.456 121.223 0.168 0.000 2.395 70 L HA 0.095 4.435 4.340 -0.000 0.000 0.218 70 L C 2.349 179.309 176.870 0.150 0.000 1.130 70 L CA 1.122 56.072 54.840 0.183 0.000 0.826 70 L CB -1.430 40.815 42.059 0.309 0.000 0.941 70 L HN 0.277 nan 8.230 nan 0.000 0.451 71 T N -0.777 113.845 114.554 0.114 0.000 2.760 71 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 71 T C 1.893 176.638 174.700 0.075 0.000 1.047 71 T CA 1.117 63.267 62.100 0.083 0.000 1.139 71 T CB -0.150 68.749 68.868 0.051 0.000 0.855 71 T HN 0.218 nan 8.240 nan 0.000 0.471 72 K N 0.645 121.086 120.400 0.067 0.000 2.281 72 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 72 K C 1.774 178.408 176.600 0.057 0.000 1.046 72 K CA 0.729 57.048 56.287 0.054 0.000 0.938 72 K CB -0.437 32.090 32.500 0.045 0.000 0.737 72 K HN 0.328 nan 8.250 nan 0.000 0.458 73 L N 1.309 122.575 121.223 0.072 0.000 2.622 73 L HA -0.035 4.305 4.340 -0.000 0.000 0.233 73 L C 2.183 179.100 176.870 0.079 0.000 1.156 73 L CA 0.993 55.875 54.840 0.069 0.000 0.866 73 L CB -0.418 41.688 42.059 0.077 0.000 0.980 73 L HN 0.017 nan 8.230 nan 0.000 0.448 74 K N 0.329 120.777 120.400 0.081 0.000 2.147 74 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 74 K C 1.894 178.537 176.600 0.072 0.000 1.049 74 K CA 1.372 57.708 56.287 0.082 0.000 0.936 74 K CB -0.236 32.307 32.500 0.071 0.000 0.722 74 K HN 0.382 nan 8.250 nan 0.000 0.446 75 G N 1.531 110.366 108.800 0.058 0.000 2.424 75 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 75 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 75 G C -1.064 173.867 174.900 0.053 0.000 1.202 75 G CA 0.286 45.415 45.100 0.050 0.000 0.793 75 G HN 0.307 nan 8.290 nan 0.000 0.534 76 P HA -0.118 nan 4.420 nan 0.000 0.216 76 P C 2.011 179.358 177.300 0.077 0.000 1.167 76 P CA 0.843 63.969 63.100 0.045 0.000 0.914 76 P CB -0.070 31.648 31.700 0.030 0.000 0.793 77 L N -1.132 120.149 121.223 0.097 0.000 2.127 77 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 77 L C 2.146 179.102 176.870 0.144 0.000 1.089 77 L CA 2.165 57.090 54.840 0.141 0.000 0.757 77 L CB -2.159 39.986 42.059 0.144 0.000 0.899 77 L HN 0.082 nan 8.230 nan 0.000 0.434 78 T N -1.442 113.179 114.554 0.111 0.000 2.851 78 T HA -0.117 4.233 4.350 -0.000 0.000 0.262 78 T C 2.022 176.784 174.700 0.103 0.000 1.043 78 T CA 0.645 62.807 62.100 0.104 0.000 1.140 78 T CB 0.010 68.926 68.868 0.080 0.000 0.872 78 T HN 0.082 nan 8.240 nan 0.000 0.446 79 M N 0.875 120.529 119.600 0.090 0.000 2.086 79 M HA 0.031 4.511 4.480 -0.000 0.000 0.261 79 M C 2.336 178.703 176.300 0.112 0.000 1.067 79 M CA 1.535 56.887 55.300 0.086 0.000 1.116 79 M CB -0.840 31.797 32.600 0.060 0.000 1.348 79 M HN 0.320 nan 8.290 nan 0.000 0.407 80 M N -0.688 118.998 119.600 0.143 0.000 2.106 80 M HA -0.223 4.257 4.480 -0.000 0.000 0.259 80 M C 2.240 178.631 176.300 0.152 0.000 1.068 80 M CA 2.013 57.431 55.300 0.196 0.000 1.100 80 M CB -0.702 32.066 32.600 0.280 0.000 1.351 80 M HN 0.321 nan 8.290 nan 0.000 0.404 81 A N -0.351 122.594 122.820 0.209 0.000 1.902 81 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 81 A C 2.277 179.967 177.584 0.177 0.000 1.181 81 A CA 2.232 54.409 52.037 0.234 0.000 0.623 81 A CB -0.797 18.310 19.000 0.178 0.000 0.818 81 A HN 0.472 nan 8.150 nan 0.000 0.443 82 S N -1.319 114.453 115.700 0.121 0.000 2.368 82 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 82 S C 1.935 176.593 174.600 0.097 0.000 1.029 82 S CA 1.030 59.290 58.200 0.099 0.000 0.988 82 S CB -0.653 62.602 63.200 0.092 0.000 0.838 82 S HN 0.797 nan 8.310 nan 0.000 0.462 83 H N 0.095 119.132 119.070 -0.055 0.000 2.319 83 H HA -0.185 4.371 4.556 -0.000 0.000 0.297 83 H C 1.811 177.116 175.328 -0.038 0.000 1.097 83 H CA 2.127 58.095 56.048 -0.134 0.000 1.285 83 H CB -0.267 29.136 29.762 -0.597 0.000 1.368 83 H HN 0.436 nan 8.280 nan 0.000 0.495 84 Y N 0.921 121.169 120.300 -0.087 0.000 2.184 84 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 84 Y C 2.842 178.732 175.900 -0.018 0.000 1.129 84 Y CA 0.719 58.761 58.100 -0.096 0.000 1.144 84 Y CB -0.538 38.027 38.460 0.175 0.000 0.995 84 Y HN 0.066 nan 8.280 nan 0.000 0.513 85 K N 0.270 120.787 120.400 0.194 0.000 2.044 85 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 85 K C 1.808 178.413 176.600 0.008 0.000 1.049 85 K CA 1.547 57.902 56.287 0.114 0.000 0.927 85 K CB -0.229 32.330 32.500 0.097 0.000 0.713 85 K HN 0.330 nan 8.250 nan 0.000 0.443 86 Q N -0.744 119.013 119.800 -0.072 0.000 2.280 86 Q HA -0.024 4.316 4.340 -0.000 0.000 0.201 86 Q C 0.154 175.791 176.000 -0.605 0.000 0.890 86 Q CA 0.561 56.194 55.803 -0.284 0.000 0.947 86 Q CB 0.402 28.968 28.738 -0.287 0.000 1.081 86 Q HN 0.463 nan 8.270 nan 0.000 0.502 87 H N -3.313 115.658 119.070 -0.165 0.000 3.412 87 H HA 0.215 4.771 4.556 -0.000 0.000 0.233 87 H C 0.201 175.391 175.328 -0.230 0.000 0.953 87 H CA -0.243 55.680 56.048 -0.209 0.000 1.049 87 H CB 0.549 30.115 29.762 -0.326 0.000 1.406 87 H HN 0.061 nan 8.280 nan 0.000 0.557 88 c N 1.948 120.460 118.600 -0.147 0.000 2.328 88 c HA 0.439 5.009 4.570 -0.000 0.000 0.378 88 c C -1.792 172.238 174.090 -0.099 0.000 1.249 88 c CA -1.369 54.783 56.329 -0.295 0.000 2.204 88 c CB 1.456 43.605 42.510 -0.602 0.000 2.218 88 c HN 0.197 nan 8.230 nan 0.000 0.564 89 P HA 0.164 nan 4.420 nan 0.000 0.271 89 P C -2.390 175.103 177.300 0.322 0.000 1.233 89 P CA -0.455 62.748 63.100 0.172 0.000 0.789 89 P CB -0.248 31.612 31.700 0.267 0.000 0.951 90 P HA -0.024 nan 4.420 nan 0.000 0.267 90 P C -0.564 176.853 177.300 0.195 0.000 1.200 90 P CA 0.509 63.719 63.100 0.184 0.000 0.772 90 P CB 0.340 32.103 31.700 0.106 0.000 0.855 91 T N 2.572 117.196 114.554 0.116 0.000 2.812 91 T HA 0.408 4.758 4.350 -0.000 0.000 0.282 91 T C -2.639 172.056 174.700 -0.008 0.000 0.990 91 T CA -2.506 59.589 62.100 -0.009 0.000 0.960 91 T CB 0.773 69.602 68.868 -0.065 0.000 0.948 91 T HN 0.238 nan 8.240 nan 0.000 0.438 92 P HA 0.195 nan 4.420 nan 0.000 0.263 92 P C -0.033 177.258 177.300 -0.016 0.000 1.247 92 P CA -0.139 62.952 63.100 -0.016 0.000 0.876 92 P CB 0.462 32.146 31.700 -0.026 0.000 0.928 93 E N 2.282 122.479 120.200 -0.004 0.000 2.296 93 E HA 0.023 4.373 4.350 -0.000 0.000 0.196 93 E C 1.151 177.746 176.600 -0.008 0.000 1.143 93 E CA 0.312 56.709 56.400 -0.006 0.000 1.145 93 E CB -0.245 29.457 29.700 0.004 0.000 1.215 93 E HN 0.548 nan 8.360 nan 0.000 0.447 94 T N -3.727 110.821 114.554 -0.010 0.000 3.018 94 T HA 0.111 4.461 4.350 -0.000 0.000 0.246 94 T C 1.164 175.857 174.700 -0.012 0.000 1.026 94 T CA -0.235 61.859 62.100 -0.009 0.000 1.081 94 T CB 0.301 69.165 68.868 -0.007 0.000 0.970 94 T HN -0.080 nan 8.240 nan 0.000 0.475 95 S N 1.257 116.948 115.700 -0.015 0.000 2.078 95 S HA 0.423 4.893 4.470 -0.000 0.000 0.168 95 S C -0.509 174.079 174.600 -0.020 0.000 1.542 95 S CA -0.752 57.438 58.200 -0.016 0.000 1.223 95 S CB -0.185 63.007 63.200 -0.015 0.000 1.152 95 S HN 0.505 nan 8.310 nan 0.000 0.452 96 c N 3.319 121.905 118.600 -0.023 0.000 2.146 96 c HA 0.727 5.297 4.570 -0.000 0.000 0.338 96 c C 1.227 175.300 174.090 -0.029 0.000 1.074 96 c CA -1.091 55.220 56.329 -0.030 0.000 1.527 96 c CB -1.650 40.838 42.510 -0.037 0.000 1.915 96 c HN 0.796 nan 8.230 nan 0.000 0.453 97 A N 3.523 126.328 122.820 -0.025 0.000 2.388 97 A HA 0.690 5.010 4.320 -0.000 0.000 0.257 97 A C 0.651 178.219 177.584 -0.027 0.000 1.095 97 A CA 0.020 52.045 52.037 -0.021 0.000 0.791 97 A CB 0.393 19.383 19.000 -0.016 0.000 1.029 97 A HN 0.844 nan 8.150 nan 0.000 0.489 98 T N -0.377 114.163 114.554 -0.023 0.000 2.807 98 T HA 0.753 5.103 4.350 -0.000 0.000 0.277 98 T C -0.536 174.158 174.700 -0.010 0.000 1.006 98 T CA -0.660 61.425 62.100 -0.025 0.000 1.006 98 T CB 1.565 70.417 68.868 -0.028 0.000 1.274 98 T HN 0.921 nan 8.240 nan 0.000 0.569 99 Q N -0.045 119.754 119.800 -0.002 0.000 2.438 99 Q HA 0.423 4.763 4.340 -0.000 0.000 0.272 99 Q C -1.999 174.016 176.000 0.024 0.000 0.994 99 Q CA -0.896 54.913 55.803 0.011 0.000 0.887 99 Q CB 2.070 30.816 28.738 0.013 0.000 1.432 99 Q HN 0.677 nan 8.270 nan 0.000 0.392 100 I N 5.483 126.069 120.570 0.027 0.000 2.342 100 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 100 I C 0.262 176.409 176.117 0.050 0.000 1.010 100 I CA -0.321 61.000 61.300 0.036 0.000 1.308 100 I CB 0.673 38.686 38.000 0.023 0.000 1.400 100 I HN 0.630 nan 8.210 nan 0.000 0.488 101 I N 2.826 123.442 120.570 0.076 0.000 3.074 101 I HA 0.610 4.780 4.170 -0.000 0.000 0.310 101 I C 0.191 176.374 176.117 0.110 0.000 1.153 101 I CA -0.770 60.584 61.300 0.090 0.000 0.993 101 I CB 2.240 40.306 38.000 0.110 0.000 1.237 101 I HN 0.488 nan 8.210 nan 0.000 0.443 102 T N -0.221 114.399 114.554 0.110 0.000 2.813 102 T HA 0.208 4.558 4.350 -0.000 0.000 0.297 102 T C 0.678 175.505 174.700 0.212 0.000 1.036 102 T CA -0.249 61.931 62.100 0.133 0.000 1.044 102 T CB 0.916 69.849 68.868 0.108 0.000 0.993 102 T HN 0.586 nan 8.240 nan 0.000 0.535 103 F N 1.711 121.679 119.950 0.031 0.000 2.069 103 F HA -0.079 4.448 4.527 0.000 0.000 0.298 103 F C 2.332 178.206 175.800 0.124 0.000 1.113 103 F CA 1.753 59.775 58.000 0.038 0.000 1.214 103 F CB -0.869 38.119 39.000 -0.020 0.000 0.978 103 F HN 0.830 nan 8.300 nan 0.000 0.474 104 E N -0.715 119.566 120.200 0.135 0.000 2.136 104 E HA -0.272 4.077 4.350 -0.000 0.000 0.202 104 E C 2.243 178.852 176.600 0.015 0.000 1.019 104 E CA 1.925 58.342 56.400 0.028 0.000 0.819 104 E CB -0.597 29.138 29.700 0.058 0.000 0.739 104 E HN 0.299 nan 8.360 nan 0.000 0.458 105 S N 0.001 115.744 115.700 0.072 0.000 2.470 105 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 105 S C 1.437 176.098 174.600 0.102 0.000 1.006 105 S CA 0.184 58.426 58.200 0.070 0.000 0.934 105 S CB -0.175 63.073 63.200 0.081 0.000 0.778 105 S HN 0.303 nan 8.310 nan 0.000 0.517 106 F N 2.896 122.823 119.950 -0.039 0.000 2.126 106 F HA -0.125 4.402 4.527 0.000 0.000 0.299 106 F C 1.951 177.675 175.800 -0.126 0.000 1.096 106 F CA 1.497 59.480 58.000 -0.028 0.000 1.255 106 F CB -0.157 38.848 39.000 0.008 0.000 0.997 106 F HN 0.013 nan 8.300 nan 0.000 0.479 107 K N -0.082 120.269 120.400 -0.082 0.000 2.097 107 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 107 K C 1.988 178.487 176.600 -0.168 0.000 1.050 107 K CA 1.451 57.612 56.287 -0.210 0.000 0.938 107 K CB -0.280 32.086 32.500 -0.224 0.000 0.718 107 K HN 0.369 nan 8.250 nan 0.000 0.442 108 E N 0.701 120.844 120.200 -0.095 0.000 2.285 108 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 108 E C 1.714 178.276 176.600 -0.064 0.000 0.997 108 E CA 0.192 56.551 56.400 -0.067 0.000 0.845 108 E CB 0.019 29.702 29.700 -0.029 0.000 0.782 108 E HN 0.303 nan 8.360 nan 0.000 0.491 109 N N 1.164 119.823 118.700 -0.068 0.000 2.084 109 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 109 N C 2.071 177.518 175.510 -0.105 0.000 1.030 109 N CA 0.728 53.762 53.050 -0.027 0.000 0.849 109 N CB 0.005 38.508 38.487 0.026 0.000 1.012 109 N HN 0.115 nan 8.380 nan 0.000 0.423 110 L N 2.316 123.316 121.223 -0.371 0.000 2.017 110 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 110 L C 2.556 179.270 176.870 -0.260 0.000 1.073 110 L CA 1.862 56.330 54.840 -0.620 0.000 0.745 110 L CB -0.945 40.583 42.059 -0.885 0.000 0.894 110 L HN 0.163 nan 8.230 nan 0.000 0.432 111 K N -0.749 119.544 120.400 -0.179 0.000 2.063 111 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 111 K C 1.631 178.217 176.600 -0.023 0.000 1.048 111 K CA 2.108 58.344 56.287 -0.085 0.000 0.928 111 K CB -0.284 32.172 32.500 -0.073 0.000 0.713 111 K HN 0.334 nan 8.250 nan 0.000 0.442 112 D N -0.153 120.250 120.400 0.006 0.000 2.178 112 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 112 D C 1.493 177.870 176.300 0.128 0.000 0.974 112 D CA 0.719 54.752 54.000 0.056 0.000 0.841 112 D CB -0.213 40.625 40.800 0.063 0.000 0.953 112 D HN 0.250 nan 8.370 nan 0.000 0.478 113 F N 0.948 120.891 119.950 -0.011 0.000 2.102 113 F HA -0.154 4.373 4.527 0.000 0.000 0.298 113 F C 1.861 177.672 175.800 0.018 0.000 1.105 113 F CA 0.904 58.923 58.000 0.031 0.000 1.239 113 F CB -0.249 38.757 39.000 0.009 0.000 0.991 113 F HN -0.126 nan 8.300 nan 0.000 0.474 114 L N 0.336 121.567 121.223 0.013 0.000 2.187 114 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 114 L C 1.989 178.827 176.870 -0.053 0.000 1.100 114 L CA 1.554 56.355 54.840 -0.066 0.000 0.765 114 L CB -0.992 41.052 42.059 -0.025 0.000 0.904 114 L HN 0.229 nan 8.230 nan 0.000 0.437 115 L N -2.737 118.472 121.223 -0.023 0.000 2.591 115 L HA 0.014 4.354 4.340 -0.000 0.000 0.228 115 L C 1.885 178.745 176.870 -0.015 0.000 1.133 115 L CA -0.182 54.648 54.840 -0.016 0.000 0.880 115 L CB -0.192 41.863 42.059 -0.007 0.000 1.033 115 L HN -0.006 nan 8.230 nan 0.000 0.450 116 V N 0.183 120.090 119.914 -0.011 0.000 2.788 116 V HA 0.074 4.194 4.120 -0.000 0.000 0.241 116 V C 1.223 177.357 176.094 0.066 0.000 1.083 116 V CA -0.059 62.264 62.300 0.039 0.000 1.103 116 V CB 0.388 32.284 31.823 0.122 0.000 0.800 116 V HN 0.266 nan 8.190 nan 0.000 0.476 117 I N 1.985 122.546 120.570 -0.016 0.000 2.710 117 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 117 I C -1.657 174.593 176.117 0.222 0.000 1.181 117 I CA -1.318 60.038 61.300 0.094 0.000 1.430 117 I CB -0.327 37.587 38.000 -0.145 0.000 1.367 117 I HN 0.135 nan 8.210 nan 0.000 0.577 118 P HA 0.158 nan 4.420 nan 0.000 0.276 118 P C 0.079 177.700 177.300 0.535 0.000 1.261 118 P CA -0.182 63.080 63.100 0.270 0.000 0.800 118 P CB 0.779 32.631 31.700 0.254 0.000 1.066 119 F N -0.550 119.510 119.950 0.182 0.000 2.293 119 F HA 0.007 4.534 4.527 -0.000 0.000 0.297 119 F C 1.853 177.726 175.800 0.121 0.000 1.089 119 F CA 0.959 59.045 58.000 0.144 0.000 1.377 119 F CB -0.611 38.377 39.000 -0.020 0.000 1.051 119 F HN 0.248 nan 8.300 nan 0.000 0.511 120 D N -1.937 118.656 120.400 0.323 0.000 3.051 120 D HA 0.221 4.861 4.640 -0.000 0.000 0.216 120 D C -0.081 176.303 176.300 0.141 0.000 1.454 120 D CA 0.620 54.789 54.000 0.282 0.000 1.400 120 D CB 1.114 41.977 40.800 0.104 0.000 0.975 120 D HN 0.013 nan 8.370 nan 0.000 0.212 121 c N -0.307 118.248 118.600 -0.075 0.000 3.259 121 c HA 0.600 5.170 4.570 -0.000 0.000 0.328 121 c C -0.930 173.007 174.090 -0.254 0.000 1.425 121 c CA -1.086 54.977 56.329 -0.444 0.000 1.465 121 c CB 0.237 42.345 42.510 -0.670 0.000 1.890 121 c HN 0.601 nan 8.230 nan 0.000 0.450 122 W N -0.118 121.204 121.300 0.037 0.000 2.367 122 W HA 0.741 5.401 4.660 -0.000 0.000 0.369 122 W C 0.547 177.067 176.519 0.000 0.000 1.276 122 W CA -0.659 56.684 57.345 -0.003 0.000 1.415 122 W CB 0.102 29.541 29.460 -0.035 0.000 1.306 122 W HN 0.675 nan 8.180 nan 0.000 0.669 123 E N -0.279 120.019 120.200 0.163 0.000 2.364 123 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 123 E C -1.258 175.427 176.600 0.141 0.000 0.990 123 E CA -0.375 56.074 56.400 0.081 0.000 0.886 123 E CB -0.868 28.859 29.700 0.046 0.000 0.866 123 E HN 0.328 nan 8.360 nan 0.000 0.493 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.172 63.100 0.121 0.000 0.800 124 P CB 0.000 31.761 31.700 0.102 0.000 0.726