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 2dyp_1_D DATA FIRST_RESID 3 DATA SEQUENCE IPKPTLWAEP DSVITQGSPV TLScQGSLEA QEYRLYREKK SASWITRIRP DATA SEQUENCE ELVKNGQFRI PSITWEHTGR YGcQYYSRAR WSELSDPLVL VMTGAYPKPT DATA SEQUENCE LSAQPSPVVT SGGRVTLQcE SQVAFGGFIL cKEXXXEHPQ cLNSQXXXXX DATA SEQUENCE SSRAIFSVGP VSPNRRWSHR cYGYDLNSPY VWSSPSDLLE LLV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.123 176.117 0.010 0.000 1.063 3 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 3 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 4 P HA 0.052 nan 4.420 nan 0.000 0.262 4 P C -0.873 176.520 177.300 0.156 0.000 1.182 4 P CA 0.047 63.208 63.100 0.101 0.000 0.761 4 P CB 0.808 32.570 31.700 0.103 0.000 0.795 5 K N 5.038 125.498 120.400 0.101 0.000 2.412 5 K HA 0.151 4.471 4.320 -0.000 0.000 0.281 5 K C -1.819 174.869 176.600 0.146 0.000 1.027 5 K CA -1.376 54.978 56.287 0.111 0.000 0.989 5 K CB 0.206 32.741 32.500 0.058 0.000 0.935 5 K HN 0.376 nan 8.250 nan 0.000 0.475 6 P HA 0.093 nan 4.420 nan 0.000 0.274 6 P C -0.907 176.386 177.300 -0.011 0.000 1.246 6 P CA -0.393 62.793 63.100 0.143 0.000 0.795 6 P CB 1.020 32.907 31.700 0.312 0.000 1.006 7 T N 1.609 116.055 114.554 -0.180 0.000 2.823 7 T HA 0.452 4.802 4.350 -0.000 0.000 0.279 7 T C -0.549 173.855 174.700 -0.493 0.000 0.998 7 T CA -0.269 61.612 62.100 -0.365 0.000 0.994 7 T CB 0.584 69.062 68.868 -0.649 0.000 0.960 7 T HN 0.247 nan 8.240 nan 0.000 0.448 8 L N 5.589 126.605 121.223 -0.344 0.000 2.343 8 L HA 0.816 5.156 4.340 -0.000 0.000 0.278 8 L C -1.762 175.040 176.870 -0.113 0.000 0.996 8 L CA -0.388 54.309 54.840 -0.239 0.000 0.831 8 L CB 0.613 42.655 42.059 -0.028 0.000 1.232 8 L HN 0.782 nan 8.230 nan 0.000 0.413 9 W N 4.133 125.455 121.300 0.037 0.000 3.032 9 W HA 0.932 5.592 4.660 -0.000 0.000 0.341 9 W C -1.291 175.224 176.519 -0.006 0.000 1.202 9 W CA -1.671 55.684 57.345 0.017 0.000 1.132 9 W CB 0.703 30.174 29.460 0.019 0.000 1.465 9 W HN 0.744 nan 8.180 nan 0.000 0.576 10 A N 0.355 123.340 122.820 0.275 0.000 2.337 10 A HA 0.883 5.203 4.320 -0.000 0.000 0.329 10 A C -0.836 176.766 177.584 0.030 0.000 1.146 10 A CA -0.141 51.962 52.037 0.110 0.000 0.800 10 A CB 0.849 19.863 19.000 0.023 0.000 1.220 10 A HN 1.216 nan 8.150 nan 0.000 0.472 11 E N 2.307 122.503 120.200 -0.006 0.000 2.234 11 E HA 0.626 4.976 4.350 -0.000 0.000 0.266 11 E C -2.890 173.673 176.600 -0.063 0.000 0.877 11 E CA -1.759 54.605 56.400 -0.061 0.000 0.758 11 E CB 1.282 30.940 29.700 -0.070 0.000 1.170 11 E HN 0.435 nan 8.360 nan 0.000 0.415 12 P HA 0.039 nan 4.420 nan 0.000 0.218 12 P C -0.066 177.182 177.300 -0.088 0.000 1.149 12 P CA 1.624 64.674 63.100 -0.084 0.000 0.817 12 P CB 0.516 32.169 31.700 -0.079 0.000 0.785 13 D N -3.810 116.543 120.400 -0.078 0.000 2.738 13 D HA 0.099 4.739 4.640 -0.000 0.000 0.308 13 D C 0.355 176.616 176.300 -0.066 0.000 1.311 13 D CA -0.090 53.868 54.000 -0.070 0.000 0.799 13 D CB -0.017 40.733 40.800 -0.085 0.000 1.332 13 D HN -0.211 nan 8.370 nan 0.000 0.441 14 S N -1.011 114.654 115.700 -0.058 0.000 2.528 14 S HA 0.211 4.681 4.470 -0.000 0.000 0.219 14 S C 0.537 175.045 174.600 -0.153 0.000 0.985 14 S CA 0.025 58.181 58.200 -0.073 0.000 0.914 14 S CB 0.094 63.278 63.200 -0.027 0.000 0.776 14 S HN 0.235 nan 8.310 nan 0.000 0.526 15 V N 3.738 123.551 119.914 -0.167 0.000 2.313 15 V HA 0.485 4.604 4.120 -0.000 0.000 0.278 15 V C -0.738 175.244 176.094 -0.187 0.000 1.017 15 V CA -0.616 61.534 62.300 -0.250 0.000 0.823 15 V CB 0.850 32.528 31.823 -0.242 0.000 1.010 15 V HN 0.371 nan 8.190 nan 0.000 0.443 16 I N 3.627 124.074 120.570 -0.206 0.000 2.569 16 I HA 0.415 4.585 4.170 -0.000 0.000 0.296 16 I C 0.607 176.630 176.117 -0.157 0.000 1.028 16 I CA -0.319 60.887 61.300 -0.156 0.000 1.082 16 I CB 2.382 40.291 38.000 -0.152 0.000 1.264 16 I HN 0.645 nan 8.210 nan 0.000 0.429 17 T N 2.422 116.911 114.554 -0.109 0.000 2.907 17 T HA 0.189 4.539 4.350 -0.000 0.000 0.298 17 T C 0.171 174.804 174.700 -0.112 0.000 1.017 17 T CA -0.484 61.561 62.100 -0.093 0.000 1.118 17 T CB 0.880 69.719 68.868 -0.048 0.000 0.948 17 T HN 0.625 nan 8.240 nan 0.000 0.531 18 Q N 1.725 121.445 119.800 -0.134 0.000 2.436 18 Q HA 0.243 4.583 4.340 -0.000 0.000 0.326 18 Q C 1.415 177.367 176.000 -0.081 0.000 1.079 18 Q CA 1.520 57.241 55.803 -0.137 0.000 1.049 18 Q CB -0.708 27.932 28.738 -0.164 0.000 1.047 18 Q HN 1.273 nan 8.270 nan 0.000 0.386 19 G N 2.506 111.263 108.800 -0.071 0.000 2.313 19 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 19 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 19 G C 0.097 174.961 174.900 -0.060 0.000 1.023 19 G CA 0.015 45.087 45.100 -0.046 0.000 0.626 19 G HN 0.669 nan 8.290 nan 0.000 0.503 20 S N 2.857 118.512 115.700 -0.074 0.000 2.580 20 S HA 0.511 4.981 4.470 -0.000 0.000 0.266 20 S C -2.142 172.396 174.600 -0.103 0.000 1.354 20 S CA -0.137 58.016 58.200 -0.079 0.000 1.008 20 S CB 1.287 64.439 63.200 -0.080 0.000 0.898 20 S HN 0.388 nan 8.310 nan 0.000 0.555 21 P HA 0.616 nan 4.420 nan 0.000 0.285 21 P C -1.250 175.978 177.300 -0.121 0.000 1.269 21 P CA -0.561 62.471 63.100 -0.114 0.000 0.844 21 P CB 0.945 32.595 31.700 -0.083 0.000 1.094 22 V N 0.682 120.513 119.914 -0.138 0.000 3.023 22 V HA 0.466 4.585 4.120 -0.000 0.000 0.294 22 V C -1.533 174.508 176.094 -0.088 0.000 1.324 22 V CA -0.184 62.047 62.300 -0.116 0.000 0.979 22 V CB 2.381 34.118 31.823 -0.144 0.000 1.093 22 V HN 0.478 nan 8.190 nan 0.000 0.434 23 T N 7.205 121.736 114.554 -0.038 0.000 2.812 23 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 23 T C -0.667 174.068 174.700 0.059 0.000 0.990 23 T CA -0.286 61.822 62.100 0.014 0.000 0.960 23 T CB 1.132 70.004 68.868 0.007 0.000 0.948 23 T HN 0.565 nan 8.240 nan 0.000 0.438 24 L N 3.916 125.206 121.223 0.112 0.000 2.265 24 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 24 L C 0.287 177.268 176.870 0.185 0.000 1.033 24 L CA -0.630 54.290 54.840 0.133 0.000 0.814 24 L CB 1.031 43.133 42.059 0.072 0.000 1.203 24 L HN 0.674 nan 8.230 nan 0.000 0.423 25 S N 1.534 117.334 115.700 0.168 0.000 2.478 25 S HA 0.325 4.795 4.470 -0.000 0.000 0.312 25 S C -0.530 174.034 174.600 -0.060 0.000 1.094 25 S CA -0.801 57.438 58.200 0.065 0.000 1.081 25 S CB 1.556 64.846 63.200 0.151 0.000 1.007 25 S HN 0.610 nan 8.310 nan 0.000 0.475 26 c N 4.890 123.425 118.600 -0.109 0.000 2.246 26 c HA 0.418 4.988 4.570 -0.000 0.000 0.329 26 c C -0.218 173.792 174.090 -0.133 0.000 1.221 26 c CA -0.315 55.967 56.329 -0.077 0.000 1.697 26 c CB -0.558 42.048 42.510 0.159 0.000 2.312 26 c HN 0.847 nan 8.230 nan 0.000 0.509 27 Q N 4.766 124.435 119.800 -0.219 0.000 2.569 27 Q HA 0.313 4.652 4.340 -0.000 0.000 0.226 27 Q C 0.599 176.505 176.000 -0.158 0.000 1.136 27 Q CA 0.100 55.796 55.803 -0.177 0.000 0.947 27 Q CB 1.243 29.813 28.738 -0.280 0.000 1.218 27 Q HN 1.009 nan 8.270 nan 0.000 0.547 28 G N 0.755 109.439 108.800 -0.193 0.000 2.829 28 G HA2 0.263 4.222 3.960 -0.000 0.000 0.173 28 G HA3 0.263 4.222 3.960 -0.000 0.000 0.173 28 G C 0.075 174.616 174.900 -0.599 0.000 1.476 28 G CA -0.259 44.408 45.100 -0.721 0.000 1.072 28 G HN 0.457 nan 8.290 nan 0.000 0.577 29 S N -1.763 113.412 115.700 -0.874 0.000 2.641 29 S HA 0.241 4.710 4.470 -0.000 0.000 0.261 29 S C 1.692 176.156 174.600 -0.227 0.000 1.257 29 S CA -0.618 57.400 58.200 -0.303 0.000 0.983 29 S CB 0.411 63.566 63.200 -0.075 0.000 0.990 29 S HN 0.308 nan 8.310 nan 0.000 0.572 30 L N 0.779 121.939 121.223 -0.105 0.000 2.341 30 L HA 0.161 4.500 4.340 -0.000 0.000 0.214 30 L C 1.679 178.515 176.870 -0.057 0.000 1.115 30 L CA 0.844 55.646 54.840 -0.064 0.000 0.820 30 L CB -0.363 41.675 42.059 -0.035 0.000 0.944 30 L HN 0.679 nan 8.230 nan 0.000 0.452 31 E N 0.878 121.042 120.200 -0.060 0.000 2.437 31 E HA 0.168 4.518 4.350 -0.000 0.000 0.189 31 E C 0.729 177.295 176.600 -0.058 0.000 1.054 31 E CA -0.265 56.106 56.400 -0.048 0.000 0.874 31 E CB 0.262 29.937 29.700 -0.042 0.000 1.011 31 E HN 0.331 nan 8.360 nan 0.000 0.474 32 A N 1.398 124.155 122.820 -0.105 0.000 2.548 32 A HA -0.080 4.240 4.320 -0.000 0.000 0.247 32 A C 0.752 178.271 177.584 -0.108 0.000 1.067 32 A CA 0.321 52.267 52.037 -0.152 0.000 0.757 32 A CB 0.228 18.944 19.000 -0.474 0.000 0.996 32 A HN 0.256 nan 8.150 nan 0.000 0.504 33 Q N 0.717 120.469 119.800 -0.079 0.000 2.352 33 Q HA 0.201 4.541 4.340 -0.000 0.000 0.212 33 Q C 0.315 176.305 176.000 -0.016 0.000 0.888 33 Q CA 0.528 56.319 55.803 -0.018 0.000 0.934 33 Q CB 0.712 29.474 28.738 0.040 0.000 1.093 33 Q HN 0.897 nan 8.270 nan 0.000 0.523 34 E N -0.911 119.232 120.200 -0.096 0.000 2.401 34 E HA 0.350 4.700 4.350 -0.000 0.000 0.280 34 E C -1.864 174.716 176.600 -0.034 0.000 1.039 34 E CA -0.559 55.842 56.400 0.002 0.000 0.814 34 E CB 1.422 31.122 29.700 0.000 0.000 1.275 34 E HN -0.046 nan 8.360 nan 0.000 0.448 35 Y N 0.408 120.879 120.300 0.285 0.000 2.492 35 Y HA 0.539 5.088 4.550 -0.000 0.000 0.346 35 Y C -0.337 175.785 175.900 0.369 0.000 0.997 35 Y CA -0.851 57.480 58.100 0.385 0.000 1.025 35 Y CB 2.278 40.938 38.460 0.334 0.000 1.263 35 Y HN 0.249 nan 8.280 nan 0.000 0.454 36 R N 2.918 123.704 120.500 0.477 0.000 2.476 36 R HA 0.518 4.858 4.340 -0.000 0.000 0.305 36 R C -1.622 174.619 176.300 -0.098 0.000 0.965 36 R CA -0.802 55.333 56.100 0.059 0.000 0.867 36 R CB 2.038 32.263 30.300 -0.125 0.000 1.176 36 R HN 0.590 nan 8.270 nan 0.000 0.447 37 L N 4.524 125.496 121.223 -0.418 0.000 2.287 37 L HA 0.487 4.827 4.340 -0.000 0.000 0.287 37 L C -1.271 175.331 176.870 -0.447 0.000 1.022 37 L CA -0.690 53.872 54.840 -0.462 0.000 0.814 37 L CB 0.687 42.123 42.059 -1.039 0.000 1.217 37 L HN 0.591 nan 8.230 nan 0.000 0.420 38 Y N 3.934 124.175 120.300 -0.098 0.000 2.528 38 Y HA 0.614 5.163 4.550 -0.000 0.000 0.335 38 Y C 0.009 175.831 175.900 -0.129 0.000 1.093 38 Y CA -0.813 57.221 58.100 -0.110 0.000 1.134 38 Y CB 1.502 39.901 38.460 -0.102 0.000 1.253 38 Y HN 0.431 nan 8.280 nan 0.000 0.478 39 R N 2.261 122.720 120.500 -0.068 0.000 2.515 39 R HA 0.223 4.562 4.340 -0.000 0.000 0.291 39 R C -1.059 175.126 176.300 -0.192 0.000 1.046 39 R CA -0.596 55.289 56.100 -0.358 0.000 0.914 39 R CB 1.440 31.378 30.300 -0.603 0.000 1.191 39 R HN 0.979 nan 8.270 nan 0.000 0.435 40 E N 4.037 124.130 120.200 -0.179 0.000 2.392 40 E HA 0.075 4.425 4.350 -0.000 0.000 0.256 40 E C -0.307 176.245 176.600 -0.081 0.000 1.145 40 E CA -0.540 55.800 56.400 -0.100 0.000 0.929 40 E CB 0.620 30.275 29.700 -0.076 0.000 0.998 40 E HN 0.506 nan 8.360 nan 0.000 0.442 41 K N -0.467 119.910 120.400 -0.038 0.000 3.445 41 K HA -0.263 4.057 4.320 -0.000 0.000 0.316 41 K C -0.396 176.198 176.600 -0.011 0.000 1.278 41 K CA 1.994 58.275 56.287 -0.011 0.000 0.976 41 K CB -1.636 30.873 32.500 0.016 0.000 1.238 41 K HN 0.806 nan 8.250 nan 0.000 0.430 42 K N 0.359 120.738 120.400 -0.034 0.000 2.579 42 K HA 0.139 4.459 4.320 -0.000 0.000 0.257 42 K C -0.905 175.670 176.600 -0.042 0.000 0.950 42 K CA 0.031 56.304 56.287 -0.023 0.000 0.862 42 K CB 1.612 34.110 32.500 -0.003 0.000 1.317 42 K HN 0.010 nan 8.250 nan 0.000 0.436 43 S N 2.468 118.153 115.700 -0.025 0.000 2.552 43 S HA 0.135 4.605 4.470 -0.000 0.000 0.289 43 S C 0.441 175.024 174.600 -0.029 0.000 1.304 43 S CA 0.295 58.472 58.200 -0.037 0.000 1.063 43 S CB 0.435 63.617 63.200 -0.030 0.000 0.848 43 S HN 0.611 nan 8.310 nan 0.000 0.499 44 A N 5.016 127.789 122.820 -0.079 0.000 3.052 44 A HA 0.306 4.625 4.320 -0.000 0.000 0.266 44 A C 1.699 179.226 177.584 -0.096 0.000 1.855 44 A CA 0.268 52.267 52.037 -0.063 0.000 1.473 44 A CB -1.336 17.545 19.000 -0.200 0.000 1.038 44 A HN 1.326 nan 8.150 nan 0.000 0.619 45 S N 1.738 117.476 115.700 0.064 0.000 2.412 45 S HA -0.249 4.221 4.470 -0.000 0.000 0.246 45 S C 1.444 176.106 174.600 0.104 0.000 1.073 45 S CA 1.354 59.605 58.200 0.084 0.000 1.186 45 S CB -1.356 61.927 63.200 0.138 0.000 1.084 45 S HN 1.025 nan 8.310 nan 0.000 0.434 46 W N 1.720 123.055 121.300 0.059 0.000 1.510 46 W HA 0.294 4.954 4.660 0.000 0.000 0.347 46 W C 1.471 178.035 176.519 0.076 0.000 1.686 46 W CA -0.135 57.265 57.345 0.091 0.000 1.931 46 W CB -1.060 28.506 29.460 0.177 0.000 1.532 46 W HN 0.462 nan 8.180 nan 0.000 0.845 47 I N -1.497 119.029 120.570 -0.072 0.000 4.157 47 I HA -0.423 3.747 4.170 -0.000 0.000 0.103 47 I C 1.832 177.917 176.117 -0.054 0.000 0.480 47 I CA 2.411 63.517 61.300 -0.323 0.000 1.214 47 I CB -1.792 35.758 38.000 -0.750 0.000 1.076 47 I HN 0.575 nan 8.210 nan 0.000 0.181 48 T N -1.289 113.248 114.554 -0.028 0.000 3.160 48 T HA 0.111 4.461 4.350 -0.000 0.000 0.257 48 T C 1.342 176.079 174.700 0.061 0.000 1.147 48 T CA 0.920 63.027 62.100 0.010 0.000 1.064 48 T CB -0.101 68.768 68.868 0.001 0.000 0.949 48 T HN 0.483 nan 8.240 nan 0.000 0.526 49 R N 0.121 120.689 120.500 0.114 0.000 2.279 49 R HA 0.333 4.673 4.340 -0.000 0.000 0.195 49 R C 0.413 176.791 176.300 0.130 0.000 0.905 49 R CA -0.136 56.041 56.100 0.128 0.000 1.044 49 R CB 0.373 30.776 30.300 0.172 0.000 1.056 49 R HN 0.344 nan 8.270 nan 0.000 0.535 50 I N 3.314 123.977 120.570 0.156 0.000 2.967 50 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 50 I C -0.242 175.923 176.117 0.080 0.000 1.145 50 I CA 0.056 61.443 61.300 0.144 0.000 1.704 50 I CB -1.289 36.838 38.000 0.211 0.000 1.385 50 I HN -0.080 nan 8.210 nan 0.000 0.673 51 R N 4.297 124.833 120.500 0.061 0.000 2.484 51 R HA 0.154 4.494 4.340 -0.000 0.000 0.293 51 R C -1.643 174.669 176.300 0.020 0.000 1.023 51 R CA -0.151 55.971 56.100 0.037 0.000 1.037 51 R CB 0.178 30.498 30.300 0.033 0.000 0.951 51 R HN 0.277 nan 8.270 nan 0.000 0.418 52 P HA 0.055 nan 4.420 nan 0.000 0.535 52 P C -0.100 177.191 177.300 -0.015 0.000 0.834 52 P CA -0.028 63.075 63.100 0.006 0.000 2.509 52 P CB 0.328 32.036 31.700 0.014 0.000 1.141 53 E N 1.186 121.374 120.200 -0.020 0.000 2.160 53 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 53 E C 2.050 178.609 176.600 -0.069 0.000 0.991 53 E CA 1.345 57.728 56.400 -0.028 0.000 0.810 53 E CB -0.982 28.705 29.700 -0.022 0.000 0.742 53 E HN 0.264 nan 8.360 nan 0.000 0.466 54 L N -0.016 121.150 121.223 -0.094 0.000 2.017 54 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 54 L C 2.308 178.990 176.870 -0.314 0.000 1.073 54 L CA 0.755 55.495 54.840 -0.167 0.000 0.745 54 L CB -0.843 41.136 42.059 -0.132 0.000 0.894 54 L HN 0.035 nan 8.230 nan 0.000 0.432 55 V N 0.288 120.040 119.914 -0.270 0.000 2.261 55 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 55 V C 2.489 178.440 176.094 -0.237 0.000 1.047 55 V CA 1.951 64.023 62.300 -0.380 0.000 1.015 55 V CB -0.532 31.281 31.823 -0.017 0.000 0.642 55 V HN 0.398 nan 8.190 nan 0.000 0.446 56 K N -0.146 120.230 120.400 -0.040 0.000 2.574 56 K HA -0.115 4.205 4.320 -0.000 0.000 0.193 56 K C 1.559 178.240 176.600 0.136 0.000 1.035 56 K CA 0.671 57.019 56.287 0.101 0.000 0.982 56 K CB -0.086 32.458 32.500 0.074 0.000 0.795 56 K HN 0.351 nan 8.250 nan 0.000 0.491 57 N N -0.592 118.060 118.700 -0.080 0.000 2.184 57 N HA 0.022 4.761 4.740 -0.000 0.000 0.206 57 N C 0.273 175.495 175.510 -0.479 0.000 1.151 57 N CA 0.814 53.802 53.050 -0.104 0.000 0.878 57 N CB 1.199 39.619 38.487 -0.111 0.000 1.014 57 N HN 0.298 nan 8.380 nan 0.000 0.512 58 G N 1.029 109.264 108.800 -0.942 0.000 2.132 58 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.234 58 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.234 58 G C -0.338 174.013 174.900 -0.914 0.000 0.989 58 G CA -0.196 44.054 45.100 -1.416 0.000 0.676 58 G HN 0.408 nan 8.290 nan 0.000 0.522 59 Q N -0.393 118.890 119.800 -0.861 0.000 2.339 59 Q HA 0.570 4.910 4.340 -0.000 0.000 0.268 59 Q C -1.106 174.527 176.000 -0.611 0.000 1.027 59 Q CA -0.582 54.898 55.803 -0.539 0.000 0.759 59 Q CB 1.068 29.640 28.738 -0.278 0.000 1.244 59 Q HN 0.276 nan 8.270 nan 0.000 0.464 60 F N 1.839 121.756 119.950 -0.054 0.000 2.293 60 F HA 0.374 4.901 4.527 -0.000 0.000 0.370 60 F C 0.561 176.446 175.800 0.141 0.000 1.090 60 F CA -0.668 57.342 58.000 0.016 0.000 1.133 60 F CB 0.771 39.719 39.000 -0.086 0.000 1.360 60 F HN 0.203 nan 8.300 nan 0.000 0.489 61 R N 3.601 124.229 120.500 0.214 0.000 2.404 61 R HA 0.627 4.967 4.340 -0.000 0.000 0.291 61 R C -0.884 175.472 176.300 0.093 0.000 1.025 61 R CA -0.527 55.644 56.100 0.118 0.000 0.991 61 R CB 1.011 31.328 30.300 0.027 0.000 1.053 61 R HN 0.634 nan 8.270 nan 0.000 0.479 62 I N 6.962 127.463 120.570 -0.115 0.000 2.355 62 I HA 0.246 4.415 4.170 -0.000 0.000 0.288 62 I C -1.735 174.240 176.117 -0.236 0.000 0.999 62 I CA -2.437 58.647 61.300 -0.360 0.000 1.163 62 I CB 2.051 39.551 38.000 -0.834 0.000 1.316 62 I HN 0.427 nan 8.210 nan 0.000 0.454 63 P HA -0.122 nan 4.420 nan 0.000 0.215 63 P C 0.307 177.542 177.300 -0.108 0.000 1.157 63 P CA 1.058 64.103 63.100 -0.093 0.000 0.868 63 P CB 0.311 31.983 31.700 -0.045 0.000 0.788 64 S N -1.137 114.489 115.700 -0.124 0.000 2.779 64 S HA 0.384 4.854 4.470 -0.000 0.000 0.293 64 S C -0.594 173.941 174.600 -0.108 0.000 1.150 64 S CA -0.918 57.225 58.200 -0.094 0.000 1.057 64 S CB -0.212 62.969 63.200 -0.032 0.000 1.021 64 S HN -0.076 nan 8.310 nan 0.000 0.485 65 I N 5.239 125.722 120.570 -0.146 0.000 2.692 65 I HA 0.369 4.539 4.170 -0.000 0.000 0.284 65 I C -0.155 175.994 176.117 0.054 0.000 1.159 65 I CA 0.799 62.045 61.300 -0.089 0.000 1.423 65 I CB 0.802 38.700 38.000 -0.170 0.000 1.380 65 I HN 0.715 nan 8.210 nan 0.000 0.580 66 T N 3.384 118.067 114.554 0.215 0.000 2.841 66 T HA 0.192 4.542 4.350 -0.000 0.000 0.296 66 T C 0.261 174.969 174.700 0.013 0.000 1.166 66 T CA -0.609 61.530 62.100 0.065 0.000 1.007 66 T CB 0.739 69.671 68.868 0.107 0.000 1.253 66 T HN 0.686 nan 8.240 nan 0.000 0.511 67 W N 1.033 122.298 121.300 -0.058 0.000 2.262 67 W HA -0.179 4.480 4.660 -0.001 0.000 0.331 67 W C 2.005 178.484 176.519 -0.067 0.000 1.315 67 W CA 1.875 59.198 57.345 -0.036 0.000 1.302 67 W CB -0.808 28.642 29.460 -0.016 0.000 1.128 67 W HN 0.781 nan 8.180 nan 0.000 0.482 68 E N -1.465 118.776 120.200 0.068 0.000 2.333 68 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 68 E C 1.710 178.187 176.600 -0.204 0.000 1.007 68 E CA 1.234 57.575 56.400 -0.099 0.000 0.845 68 E CB -0.443 29.130 29.700 -0.212 0.000 0.766 68 E HN 0.419 nan 8.360 nan 0.000 0.507 69 H N -0.764 118.257 119.070 -0.082 0.000 2.563 69 H HA 0.095 4.651 4.556 -0.000 0.000 0.264 69 H C 0.695 176.042 175.328 0.032 0.000 0.957 69 H CA 0.990 56.921 56.048 -0.194 0.000 1.173 69 H CB -0.195 29.299 29.762 -0.446 0.000 1.420 69 H HN 0.159 nan 8.280 nan 0.000 0.551 70 T N -0.774 113.851 114.554 0.119 0.000 2.860 70 T HA 0.506 4.856 4.350 -0.000 0.000 0.299 70 T C 0.885 175.572 174.700 -0.022 0.000 1.045 70 T CA 0.153 62.306 62.100 0.087 0.000 1.071 70 T CB 1.913 70.832 68.868 0.086 0.000 0.985 70 T HN 0.453 nan 8.240 nan 0.000 0.537 71 G N 0.955 109.567 108.800 -0.313 0.000 2.369 71 G HA2 0.294 4.254 3.960 -0.000 0.000 0.293 71 G HA3 0.294 4.254 3.960 -0.000 0.000 0.293 71 G C -1.601 172.884 174.900 -0.692 0.000 1.301 71 G CA -1.309 43.307 45.100 -0.807 0.000 0.913 71 G HN 0.823 nan 8.290 nan 0.000 0.540 72 R N 0.108 120.220 120.500 -0.648 0.000 2.229 72 R HA 0.559 4.898 4.340 -0.000 0.000 0.332 72 R C -1.106 175.053 176.300 -0.235 0.000 0.989 72 R CA -0.404 55.523 56.100 -0.288 0.000 0.842 72 R CB 1.033 31.223 30.300 -0.182 0.000 1.119 72 R HN 0.464 nan 8.270 nan 0.000 0.456 73 Y N 0.209 120.470 120.300 -0.065 0.000 2.534 73 Y HA 0.702 5.252 4.550 -0.000 0.000 0.329 73 Y C 0.995 176.898 175.900 0.006 0.000 1.154 73 Y CA -0.707 57.381 58.100 -0.019 0.000 1.192 73 Y CB 2.221 40.676 38.460 -0.008 0.000 1.275 73 Y HN 0.666 nan 8.280 nan 0.000 0.491 74 G N -0.502 108.428 108.800 0.216 0.000 2.733 74 G HA2 0.561 4.521 3.960 -0.000 0.000 0.297 74 G HA3 0.561 4.521 3.960 -0.000 0.000 0.297 74 G C -1.625 173.409 174.900 0.224 0.000 1.422 74 G CA -0.813 44.380 45.100 0.155 0.000 0.942 74 G HN 1.028 nan 8.290 nan 0.000 0.510 75 c N 0.498 119.222 118.600 0.207 0.000 3.080 75 c HA 0.992 5.562 4.570 -0.000 0.000 0.307 75 c C -0.707 173.571 174.090 0.313 0.000 1.311 75 c CA -0.821 55.678 56.329 0.283 0.000 1.533 75 c CB 1.228 43.890 42.510 0.255 0.000 1.970 75 c HN 1.212 nan 8.230 nan 0.000 0.467 76 Q N 1.052 121.100 119.800 0.413 0.000 2.435 76 Q HA 0.732 5.072 4.340 -0.000 0.000 0.282 76 Q C -1.815 174.532 176.000 0.580 0.000 1.020 76 Q CA -0.619 55.434 55.803 0.416 0.000 0.820 76 Q CB 1.982 30.906 28.738 0.309 0.000 1.436 76 Q HN 1.184 nan 8.270 nan 0.000 0.395 77 Y N -0.617 119.879 120.300 0.328 0.000 2.633 77 Y HA 0.749 5.299 4.550 -0.000 0.000 0.339 77 Y C -1.916 173.960 175.900 -0.040 0.000 1.045 77 Y CA -1.436 56.696 58.100 0.053 0.000 1.098 77 Y CB 1.454 39.662 38.460 -0.420 0.000 1.296 77 Y HN 0.734 nan 8.280 nan 0.000 0.494 78 Y N 1.390 121.357 120.300 -0.554 0.000 2.377 78 Y HA 0.666 5.216 4.550 -0.000 0.000 0.339 78 Y C -0.583 175.054 175.900 -0.438 0.000 1.011 78 Y CA -0.503 57.028 58.100 -0.948 0.000 1.093 78 Y CB 1.716 39.291 38.460 -1.475 0.000 1.201 78 Y HN 0.884 nan 8.280 nan 0.000 0.455 79 S N 5.321 120.510 115.700 -0.853 0.000 2.542 79 S HA 0.419 4.889 4.470 -0.000 0.000 0.276 79 S C -1.281 172.955 174.600 -0.607 0.000 1.148 79 S CA -0.855 57.039 58.200 -0.510 0.000 0.886 79 S CB 0.778 63.924 63.200 -0.090 0.000 1.109 79 S HN 0.848 nan 8.310 nan 0.000 0.458 80 R N 2.225 122.471 120.500 -0.423 0.000 3.322 80 R HA -0.218 4.122 4.340 -0.000 0.000 0.253 80 R C 0.814 176.871 176.300 -0.406 0.000 0.987 80 R CA 0.739 56.648 56.100 -0.318 0.000 0.666 80 R CB -2.572 27.604 30.300 -0.206 0.000 1.072 80 R HN 1.907 nan 8.270 nan 0.000 0.447 81 A N -0.508 121.945 122.820 -0.613 0.000 2.799 81 A HA -0.280 4.040 4.320 -0.000 0.000 0.287 81 A C 0.029 177.348 177.584 -0.441 0.000 1.484 81 A CA 1.715 53.470 52.037 -0.469 0.000 0.813 81 A CB -0.546 18.378 19.000 -0.127 0.000 1.009 81 A HN 0.481 nan 8.150 nan 0.000 0.545 82 R N -2.176 117.877 120.500 -0.746 0.000 2.604 82 R HA 0.440 4.780 4.340 -0.000 0.000 0.281 82 R C -1.107 174.918 176.300 -0.458 0.000 1.020 82 R CA -0.474 55.399 56.100 -0.379 0.000 0.899 82 R CB 0.836 30.986 30.300 -0.250 0.000 1.205 82 R HN 0.408 nan 8.270 nan 0.000 0.450 83 W N 1.759 123.006 121.300 -0.088 0.000 2.315 83 W HA 0.239 4.898 4.660 -0.000 0.000 0.316 83 W C 1.235 177.616 176.519 -0.229 0.000 1.211 83 W CA 0.060 57.360 57.345 -0.074 0.000 1.201 83 W CB 1.187 30.675 29.460 0.047 0.000 1.184 83 W HN 0.569 nan 8.180 nan 0.000 0.544 84 S N 1.477 117.076 115.700 -0.168 0.000 2.641 84 S HA 0.295 4.764 4.470 -0.000 0.000 0.261 84 S C 0.122 174.699 174.600 -0.039 0.000 1.257 84 S CA -0.758 57.286 58.200 -0.259 0.000 0.983 84 S CB 0.771 63.591 63.200 -0.633 0.000 0.990 84 S HN 0.575 nan 8.310 nan 0.000 0.572 85 E N -0.367 119.817 120.200 -0.027 0.000 2.391 85 E HA 0.259 4.609 4.350 -0.000 0.000 0.255 85 E C -0.389 176.227 176.600 0.027 0.000 1.187 85 E CA -0.422 55.979 56.400 0.001 0.000 0.941 85 E CB 0.429 30.131 29.700 0.002 0.000 1.010 85 E HN 0.457 nan 8.360 nan 0.000 0.458 86 L N 1.643 122.867 121.223 0.002 0.000 2.426 86 L HA 0.015 4.355 4.340 -0.000 0.000 0.271 86 L C 0.610 177.505 176.870 0.042 0.000 1.169 86 L CA -0.027 54.820 54.840 0.012 0.000 0.836 86 L CB 0.701 42.726 42.059 -0.056 0.000 1.112 86 L HN 0.605 nan 8.230 nan 0.000 0.465 87 S N 1.573 117.317 115.700 0.073 0.000 2.600 87 S HA 0.157 4.627 4.470 -0.000 0.000 0.265 87 S C -0.277 174.346 174.600 0.039 0.000 1.325 87 S CA -1.102 57.133 58.200 0.059 0.000 1.002 87 S CB 0.820 64.057 63.200 0.062 0.000 0.921 87 S HN 0.489 nan 8.310 nan 0.000 0.554 88 D N 2.875 123.294 120.400 0.030 0.000 2.423 88 D HA 0.248 4.888 4.640 -0.000 0.000 0.238 88 D C -1.875 174.453 176.300 0.048 0.000 1.142 88 D CA -0.748 53.273 54.000 0.036 0.000 0.884 88 D CB 0.298 41.121 40.800 0.039 0.000 1.199 88 D HN 0.451 nan 8.370 nan 0.000 0.438 89 P HA 0.098 nan 4.420 nan 0.000 0.269 89 P C -0.645 176.704 177.300 0.082 0.000 1.215 89 P CA -0.481 62.657 63.100 0.064 0.000 0.780 89 P CB 0.807 32.536 31.700 0.049 0.000 0.898 90 L N 3.458 124.744 121.223 0.104 0.000 2.376 90 L HA 0.342 4.681 4.340 -0.000 0.000 0.275 90 L C -1.005 175.933 176.870 0.115 0.000 0.987 90 L CA -0.778 54.126 54.840 0.108 0.000 0.828 90 L CB 1.954 44.078 42.059 0.107 0.000 1.249 90 L HN 0.048 nan 8.230 nan 0.000 0.409 91 V N 5.930 125.889 119.914 0.075 0.000 2.364 91 V HA 0.325 4.444 4.120 -0.000 0.000 0.272 91 V C -0.107 175.986 176.094 -0.001 0.000 1.036 91 V CA -0.513 61.808 62.300 0.035 0.000 0.880 91 V CB 1.147 33.018 31.823 0.080 0.000 0.991 91 V HN 0.639 nan 8.190 nan 0.000 0.460 92 L N 7.757 128.986 121.223 0.010 0.000 2.261 92 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 92 L C -0.209 176.586 176.870 -0.125 0.000 1.059 92 L CA 0.486 55.301 54.840 -0.041 0.000 0.816 92 L CB 1.092 43.173 42.059 0.037 0.000 1.191 92 L HN 0.445 nan 8.230 nan 0.000 0.431 93 V N 6.333 126.087 119.914 -0.268 0.000 2.547 93 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 93 V C 0.093 175.912 176.094 -0.458 0.000 1.040 93 V CA -0.595 61.408 62.300 -0.494 0.000 0.913 93 V CB 1.671 32.878 31.823 -1.025 0.000 0.992 93 V HN 0.852 nan 8.190 nan 0.000 0.449 94 M N 5.170 124.499 119.600 -0.450 0.000 2.114 94 M HA 0.538 5.018 4.480 -0.000 0.000 0.332 94 M C -0.005 176.069 176.300 -0.378 0.000 1.014 94 M CA -0.160 54.919 55.300 -0.368 0.000 0.956 94 M CB 1.431 33.824 32.600 -0.345 0.000 1.551 94 M HN 0.926 nan 8.290 nan 0.000 0.427 95 T N 0.678 115.073 114.554 -0.265 0.000 2.922 95 T HA 0.797 5.147 4.350 -0.000 0.000 0.281 95 T C 0.854 175.503 174.700 -0.085 0.000 1.005 95 T CA 0.127 62.169 62.100 -0.097 0.000 0.982 95 T CB 1.510 70.408 68.868 0.051 0.000 1.158 95 T HN 1.186 nan 8.240 nan 0.000 0.566 96 G N -0.610 108.199 108.800 0.014 0.000 2.136 96 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.242 96 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.242 96 G C 0.899 175.734 174.900 -0.109 0.000 0.989 96 G CA 0.323 45.415 45.100 -0.013 0.000 0.682 96 G HN 1.371 nan 8.290 nan 0.000 0.522 97 A N -1.280 121.376 122.820 -0.273 0.000 1.970 97 A HA 0.570 4.890 4.320 -0.000 0.000 0.216 97 A C 0.844 178.118 177.584 -0.518 0.000 1.170 97 A CA 1.502 53.196 52.037 -0.572 0.000 0.645 97 A CB 0.029 18.332 19.000 -1.161 0.000 0.816 97 A HN 0.927 nan 8.150 nan 0.000 0.447 98 Y N -2.157 118.257 120.300 0.191 0.000 2.634 98 Y HA 0.527 5.077 4.550 -0.000 0.000 0.340 98 Y C -2.628 173.400 175.900 0.213 0.000 1.058 98 Y CA -3.105 55.144 58.100 0.248 0.000 1.081 98 Y CB 0.430 39.137 38.460 0.411 0.000 1.295 98 Y HN -0.170 nan 8.280 nan 0.000 0.487 99 P HA -0.013 nan 4.420 nan 0.000 0.265 99 P C -0.972 176.486 177.300 0.264 0.000 1.187 99 P CA -0.302 62.943 63.100 0.242 0.000 0.766 99 P CB 0.386 32.203 31.700 0.194 0.000 0.820 100 K N 4.706 125.211 120.400 0.174 0.000 2.382 100 K HA 0.290 4.609 4.320 -0.000 0.000 0.275 100 K C -2.236 174.457 176.600 0.155 0.000 1.009 100 K CA -1.354 55.016 56.287 0.137 0.000 0.970 100 K CB -0.342 32.198 32.500 0.067 0.000 0.934 100 K HN 0.286 nan 8.250 nan 0.000 0.479 101 P HA 0.140 nan 4.420 nan 0.000 0.297 101 P C -0.815 176.547 177.300 0.103 0.000 1.307 101 P CA -0.602 62.616 63.100 0.197 0.000 0.773 101 P CB 0.760 32.640 31.700 0.300 0.000 1.265 102 T N 0.925 115.536 114.554 0.094 0.000 2.794 102 T HA 0.411 4.761 4.350 -0.000 0.000 0.280 102 T C -0.402 174.311 174.700 0.022 0.000 0.987 102 T CA -0.212 61.915 62.100 0.045 0.000 0.993 102 T CB 0.326 69.217 68.868 0.037 0.000 0.939 102 T HN 0.210 nan 8.240 nan 0.000 0.449 103 L N 4.465 125.689 121.223 0.002 0.000 2.298 103 L HA 0.712 5.052 4.340 -0.000 0.000 0.284 103 L C -0.075 176.790 176.870 -0.009 0.000 1.013 103 L CA -0.159 54.672 54.840 -0.014 0.000 0.824 103 L CB 0.876 42.919 42.059 -0.027 0.000 1.221 103 L HN 0.747 nan 8.230 nan 0.000 0.418 104 S N 3.719 119.410 115.700 -0.015 0.000 2.667 104 S HA 0.999 5.469 4.470 -0.000 0.000 0.292 104 S C -0.575 174.015 174.600 -0.017 0.000 1.126 104 S CA -0.406 57.787 58.200 -0.011 0.000 0.881 104 S CB 1.652 64.846 63.200 -0.011 0.000 1.132 104 S HN 1.022 nan 8.310 nan 0.000 0.492 105 A N 1.128 123.941 122.820 -0.012 0.000 2.337 105 A HA 0.781 5.101 4.320 -0.000 0.000 0.329 105 A C -0.815 176.756 177.584 -0.021 0.000 1.146 105 A CA -0.711 51.315 52.037 -0.019 0.000 0.800 105 A CB 1.007 20.002 19.000 -0.010 0.000 1.220 105 A HN 0.672 nan 8.150 nan 0.000 0.472 106 Q N 2.189 121.973 119.800 -0.028 0.000 2.321 106 Q HA 0.346 4.685 4.340 -0.000 0.000 0.270 106 Q C -2.220 173.762 176.000 -0.031 0.000 1.032 106 Q CA -1.764 54.022 55.803 -0.028 0.000 0.784 106 Q CB 2.364 31.083 28.738 -0.031 0.000 1.264 106 Q HN 0.613 nan 8.270 nan 0.000 0.448 107 P HA -0.045 nan 4.420 nan 0.000 0.227 107 P C -0.043 177.246 177.300 -0.018 0.000 1.161 107 P CA 0.590 63.677 63.100 -0.022 0.000 0.788 107 P CB 0.778 32.465 31.700 -0.021 0.000 0.822 108 S N -1.513 114.176 115.700 -0.019 0.000 2.607 108 S HA 0.465 4.935 4.470 -0.000 0.000 0.273 108 S C -2.549 172.043 174.600 -0.012 0.000 1.148 108 S CA -1.232 56.960 58.200 -0.013 0.000 0.833 108 S CB 1.659 64.852 63.200 -0.011 0.000 1.130 108 S HN -0.203 nan 8.310 nan 0.000 0.470 109 P HA 0.105 nan 4.420 nan 0.000 0.233 109 P C -0.162 177.141 177.300 0.005 0.000 1.167 109 P CA 0.390 63.495 63.100 0.009 0.000 0.770 109 P CB -0.074 31.639 31.700 0.020 0.000 0.837 110 V N 2.316 122.227 119.914 -0.004 0.000 2.370 110 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 110 V C 0.438 176.516 176.094 -0.026 0.000 1.029 110 V CA -0.737 61.559 62.300 -0.008 0.000 0.870 110 V CB 1.637 33.458 31.823 -0.003 0.000 0.984 110 V HN -0.052 nan 8.190 nan 0.000 0.451 111 V N 1.340 121.230 119.914 -0.041 0.000 2.925 111 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 111 V C -0.083 175.976 176.094 -0.059 0.000 1.104 111 V CA -0.612 61.652 62.300 -0.060 0.000 0.954 111 V CB 1.740 33.505 31.823 -0.097 0.000 1.022 111 V HN 0.752 nan 8.190 nan 0.000 0.427 112 T N 2.302 116.825 114.554 -0.051 0.000 2.916 112 T HA 0.260 4.610 4.350 -0.000 0.000 0.303 112 T C 0.564 175.231 174.700 -0.054 0.000 1.025 112 T CA 0.868 62.944 62.100 -0.041 0.000 1.142 112 T CB 0.704 69.553 68.868 -0.031 0.000 0.947 112 T HN 1.478 nan 8.240 nan 0.000 0.544 113 S N 2.864 118.542 115.700 -0.037 0.000 2.554 113 S HA 0.315 4.784 4.470 -0.000 0.000 0.290 113 S C 1.699 176.274 174.600 -0.040 0.000 1.309 113 S CA 1.068 59.247 58.200 -0.035 0.000 1.047 113 S CB -0.636 62.562 63.200 -0.004 0.000 0.828 113 S HN 1.788 nan 8.310 nan 0.000 0.509 114 G N 2.656 111.428 108.800 -0.045 0.000 2.196 114 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.268 114 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.268 114 G C 0.646 175.511 174.900 -0.058 0.000 0.975 114 G CA 0.693 45.770 45.100 -0.038 0.000 0.648 114 G HN 1.235 nan 8.290 nan 0.000 0.538 115 G N -1.076 107.672 108.800 -0.085 0.000 2.630 115 G HA2 0.725 4.685 3.960 -0.000 0.000 0.223 115 G HA3 0.725 4.685 3.960 -0.000 0.000 0.223 115 G C 0.057 174.883 174.900 -0.123 0.000 1.434 115 G CA -0.316 44.731 45.100 -0.088 0.000 1.057 115 G HN 0.582 nan 8.290 nan 0.000 0.570 116 R N -2.606 117.825 120.500 -0.115 0.000 2.663 116 R HA 0.547 4.886 4.340 -0.000 0.000 0.267 116 R C -2.044 174.193 176.300 -0.106 0.000 1.038 116 R CA -0.603 55.422 56.100 -0.126 0.000 0.886 116 R CB 2.412 32.661 30.300 -0.086 0.000 1.249 116 R HN 0.491 nan 8.270 nan 0.000 0.463 117 V N 0.724 120.572 119.914 -0.110 0.000 3.049 117 V HA 0.541 4.661 4.120 -0.000 0.000 0.309 117 V C -1.051 175.004 176.094 -0.065 0.000 1.148 117 V CA -0.338 61.913 62.300 -0.082 0.000 0.990 117 V CB 2.694 34.465 31.823 -0.087 0.000 1.039 117 V HN 0.790 nan 8.190 nan 0.000 0.430 118 T N 7.011 121.536 114.554 -0.049 0.000 2.767 118 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 118 T C -0.394 174.287 174.700 -0.031 0.000 0.963 118 T CA -0.096 61.983 62.100 -0.035 0.000 1.019 118 T CB 0.484 69.330 68.868 -0.037 0.000 0.923 118 T HN 0.478 nan 8.240 nan 0.000 0.468 119 L N 3.730 124.945 121.223 -0.012 0.000 2.296 119 L HA 0.500 4.840 4.340 -0.000 0.000 0.286 119 L C 0.207 177.097 176.870 0.034 0.000 1.023 119 L CA -0.694 54.133 54.840 -0.021 0.000 0.812 119 L CB 1.598 43.596 42.059 -0.102 0.000 1.223 119 L HN 0.553 nan 8.230 nan 0.000 0.421 120 Q N 2.910 122.706 119.800 -0.007 0.000 2.333 120 Q HA 0.324 4.664 4.340 -0.000 0.000 0.265 120 Q C -1.382 174.590 176.000 -0.048 0.000 0.989 120 Q CA -0.518 55.269 55.803 -0.027 0.000 0.842 120 Q CB 2.170 30.875 28.738 -0.055 0.000 1.262 120 Q HN 0.722 nan 8.270 nan 0.000 0.451 121 c N 4.380 122.926 118.600 -0.090 0.000 2.273 121 c HA 0.603 5.173 4.570 -0.000 0.000 0.328 121 c C -0.604 173.352 174.090 -0.223 0.000 1.275 121 c CA -0.097 56.167 56.329 -0.110 0.000 1.704 121 c CB 0.360 42.831 42.510 -0.066 0.000 2.326 121 c HN 1.027 nan 8.230 nan 0.000 0.517 122 E N 3.482 123.660 120.200 -0.036 0.000 2.317 122 E HA 0.731 5.081 4.350 -0.000 0.000 0.270 122 E C -0.883 175.821 176.600 0.173 0.000 0.885 122 E CA -0.264 56.147 56.400 0.018 0.000 0.760 122 E CB 2.146 31.837 29.700 -0.015 0.000 1.227 122 E HN 0.858 nan 8.360 nan 0.000 0.434 123 S N 1.952 117.787 115.700 0.226 0.000 2.671 123 S HA 0.170 4.640 4.470 -0.000 0.000 0.277 123 S C 0.229 174.873 174.600 0.073 0.000 1.165 123 S CA -0.723 57.599 58.200 0.203 0.000 0.822 123 S CB 1.608 65.033 63.200 0.374 0.000 1.150 123 S HN 0.622 nan 8.310 nan 0.000 0.479 124 Q N -0.090 119.718 119.800 0.014 0.000 2.424 124 Q HA 0.302 4.642 4.340 -0.000 0.000 0.204 124 Q C -0.266 175.654 176.000 -0.133 0.000 0.933 124 Q CA 0.370 56.151 55.803 -0.037 0.000 0.929 124 Q CB 0.208 28.936 28.738 -0.017 0.000 1.037 124 Q HN 0.622 nan 8.270 nan 0.000 0.511 125 V N 1.233 120.978 119.914 -0.283 0.000 2.567 125 V HA 0.398 4.518 4.120 -0.000 0.000 0.289 125 V C 0.056 175.768 176.094 -0.636 0.000 1.049 125 V CA -0.466 61.480 62.300 -0.591 0.000 0.969 125 V CB 1.356 32.489 31.823 -1.149 0.000 0.995 125 V HN 0.179 nan 8.190 nan 0.000 0.471 126 A N 5.201 127.743 122.820 -0.464 0.000 3.056 126 A HA 0.504 4.824 4.320 -0.000 0.000 0.274 126 A C -0.112 177.290 177.584 -0.303 0.000 1.661 126 A CA -0.281 51.595 52.037 -0.269 0.000 1.363 126 A CB -0.917 17.994 19.000 -0.149 0.000 1.139 126 A HN 0.639 nan 8.150 nan 0.000 0.598 127 F N 0.086 119.890 119.950 -0.244 0.000 2.459 127 F HA 0.316 4.843 4.527 0.000 0.000 0.346 127 F C 1.740 177.307 175.800 -0.388 0.000 1.128 127 F CA 0.411 58.133 58.000 -0.464 0.000 1.268 127 F CB 1.084 39.521 39.000 -0.937 0.000 1.161 127 F HN 0.466 nan 8.300 nan 0.000 0.583 128 G N 1.223 109.929 108.800 -0.156 0.000 2.744 128 G HA2 0.398 4.358 3.960 -0.000 0.000 0.211 128 G HA3 0.398 4.358 3.960 -0.000 0.000 0.211 128 G C 0.350 175.072 174.900 -0.296 0.000 1.143 128 G CA 0.563 45.586 45.100 -0.129 0.000 0.788 128 G HN 0.982 nan 8.290 nan 0.000 0.534 129 G N -1.448 106.872 108.800 -0.800 0.000 2.506 129 G HA2 0.523 4.483 3.960 -0.000 0.000 0.292 129 G HA3 0.523 4.483 3.960 -0.000 0.000 0.292 129 G C -1.972 172.222 174.900 -1.175 0.000 1.425 129 G CA -0.924 43.653 45.100 -0.872 0.000 0.788 129 G HN -0.009 nan 8.290 nan 0.000 0.490 130 F N -0.485 119.226 119.950 -0.397 0.000 2.599 130 F HA 0.692 5.219 4.527 -0.001 0.000 0.311 130 F C -0.270 175.529 175.800 -0.002 0.000 1.076 130 F CA -1.037 56.846 58.000 -0.196 0.000 0.937 130 F CB 2.396 41.425 39.000 0.049 0.000 1.282 130 F HN 0.176 nan 8.300 nan 0.000 0.460 131 I N 3.561 124.140 120.570 0.015 0.000 2.436 131 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 131 I C -1.150 174.872 176.117 -0.159 0.000 1.010 131 I CA -0.709 60.519 61.300 -0.119 0.000 1.098 131 I CB 1.656 39.310 38.000 -0.576 0.000 1.266 131 I HN 0.391 nan 8.210 nan 0.000 0.434 132 L N 7.187 128.176 121.223 -0.391 0.000 2.305 132 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 132 L C -0.841 175.950 176.870 -0.131 0.000 1.013 132 L CA 0.128 54.661 54.840 -0.511 0.000 0.819 132 L CB 1.226 42.502 42.059 -1.305 0.000 1.227 132 L HN 0.638 nan 8.230 nan 0.000 0.417 133 c N 4.528 123.162 118.600 0.057 0.000 2.379 133 c HA 0.496 5.066 4.570 -0.000 0.000 0.323 133 c C -0.046 174.151 174.090 0.177 0.000 1.262 133 c CA -1.013 55.410 56.329 0.155 0.000 1.581 133 c CB 1.265 43.922 42.510 0.246 0.000 2.221 133 c HN 0.804 nan 8.230 nan 0.000 0.497 134 K N 2.940 123.419 120.400 0.132 0.000 2.172 134 K HA 0.484 4.803 4.320 -0.000 0.000 0.276 134 K C -0.159 176.374 176.600 -0.112 0.000 1.013 134 K CA 0.065 56.302 56.287 -0.083 0.000 0.913 134 K CB 0.748 33.206 32.500 -0.070 0.000 1.055 134 K HN 0.802 nan 8.250 nan 0.000 0.461 140 H N 0.306 119.361 119.070 -0.026 0.000 3.665 140 H HA -0.060 4.496 4.556 -0.000 0.000 0.316 140 H C -2.427 172.901 175.328 0.001 0.000 0.870 140 H CA 0.794 56.838 56.048 -0.006 0.000 0.947 140 H CB -1.169 28.593 29.762 -0.000 0.000 1.453 140 H HN 0.513 nan 8.280 nan 0.000 0.339 141 P HA -0.043 nan 4.420 nan 0.000 0.264 141 P C -0.602 176.755 177.300 0.096 0.000 1.179 141 P CA 0.410 63.552 63.100 0.070 0.000 0.763 141 P CB 0.798 32.549 31.700 0.084 0.000 0.806 142 Q N 1.387 121.237 119.800 0.084 0.000 2.339 142 Q HA 0.418 4.758 4.340 -0.000 0.000 0.268 142 Q C -0.718 175.353 176.000 0.118 0.000 1.027 142 Q CA -0.557 55.305 55.803 0.097 0.000 0.759 142 Q CB 1.259 30.041 28.738 0.074 0.000 1.244 142 Q HN 0.481 nan 8.270 nan 0.000 0.464 143 c N 2.249 120.930 118.600 0.134 0.000 2.407 143 c HA 0.756 5.326 4.570 -0.000 0.000 0.366 143 c C -0.185 173.984 174.090 0.131 0.000 1.213 143 c CA -0.784 55.622 56.329 0.129 0.000 2.011 143 c CB 0.563 43.165 42.510 0.153 0.000 2.306 143 c HN 0.727 nan 8.230 nan 0.000 0.527 144 L N 1.928 123.220 121.223 0.115 0.000 2.422 144 L HA 0.483 4.823 4.340 -0.000 0.000 0.264 144 L C -1.211 175.836 176.870 0.295 0.000 0.984 144 L CA -0.426 54.543 54.840 0.215 0.000 0.819 144 L CB 1.899 44.142 42.059 0.306 0.000 1.330 144 L HN 0.836 nan 8.230 nan 0.000 0.410 145 N N 0.323 119.218 118.700 0.325 0.000 2.284 145 N HA 0.588 5.328 4.740 -0.000 0.000 0.300 145 N C -0.625 175.063 175.510 0.297 0.000 1.047 145 N CA -0.717 52.543 53.050 0.350 0.000 0.821 145 N CB 2.142 40.778 38.487 0.249 0.000 1.337 145 N HN 0.462 nan 8.380 nan 0.000 0.482 146 S N 1.068 116.921 115.700 0.256 0.000 3.006 146 S HA 0.492 4.962 4.470 -0.000 0.000 0.225 146 S C -0.643 173.989 174.600 0.054 0.000 1.097 146 S CA -0.139 58.047 58.200 -0.024 0.000 1.260 146 S CB 0.360 63.347 63.200 -0.355 0.000 1.085 146 S HN 0.707 nan 8.310 nan 0.000 0.568 154 S N -0.011 115.757 115.700 0.114 0.000 2.653 154 S HA 0.389 4.859 4.470 -0.000 0.000 0.259 154 S C 0.222 174.884 174.600 0.103 0.000 1.076 154 S CA 0.214 58.476 58.200 0.102 0.000 1.051 154 S CB -0.097 63.117 63.200 0.023 0.000 0.994 154 S HN 1.041 nan 8.310 nan 0.000 0.552 155 R N 0.065 120.529 120.500 -0.059 0.000 2.734 155 R HA 0.831 5.171 4.340 -0.000 0.000 0.271 155 R C -1.568 174.352 176.300 -0.634 0.000 1.021 155 R CA -0.743 55.126 56.100 -0.385 0.000 0.893 155 R CB 0.959 31.134 30.300 -0.208 0.000 1.244 155 R HN 0.110 nan 8.270 nan 0.000 0.464 156 A N 1.331 123.640 122.820 -0.852 0.000 2.413 156 A HA 0.754 5.074 4.320 -0.000 0.000 0.307 156 A C -1.427 175.956 177.584 -0.336 0.000 1.087 156 A CA -0.823 50.850 52.037 -0.606 0.000 0.750 156 A CB 1.636 20.262 19.000 -0.622 0.000 1.296 156 A HN 0.518 nan 8.150 nan 0.000 0.423 157 I N 0.858 121.190 120.570 -0.396 0.000 2.436 157 I HA 0.633 4.803 4.170 -0.000 0.000 0.289 157 I C -1.573 174.288 176.117 -0.427 0.000 1.010 157 I CA -0.714 60.432 61.300 -0.257 0.000 1.098 157 I CB 1.195 39.076 38.000 -0.198 0.000 1.266 157 I HN 0.452 nan 8.210 nan 0.000 0.434 158 F N 4.738 124.624 119.950 -0.107 0.000 2.507 158 F HA 0.398 4.925 4.527 -0.001 0.000 0.328 158 F C 0.355 176.105 175.800 -0.084 0.000 1.136 158 F CA -0.695 57.255 58.000 -0.083 0.000 0.930 158 F CB 2.036 40.984 39.000 -0.087 0.000 1.166 158 F HN 0.274 nan 8.300 nan 0.000 0.436 159 S N 3.675 119.420 115.700 0.075 0.000 2.411 159 S HA 0.558 5.027 4.470 -0.000 0.000 0.294 159 S C -0.793 173.834 174.600 0.045 0.000 1.115 159 S CA -0.460 57.755 58.200 0.026 0.000 1.071 159 S CB 0.426 63.623 63.200 -0.005 0.000 0.967 159 S HN 0.541 nan 8.310 nan 0.000 0.488 160 V N 5.272 125.189 119.914 0.004 0.000 2.769 160 V HA 1.012 5.132 4.120 -0.000 0.000 0.312 160 V C 0.382 176.420 176.094 -0.092 0.000 1.058 160 V CA 0.824 63.130 62.300 0.011 0.000 0.952 160 V CB 1.239 33.069 31.823 0.013 0.000 1.019 160 V HN 1.216 nan 8.190 nan 0.000 0.445 161 G N 5.176 113.919 108.800 -0.095 0.000 2.368 161 G HA2 0.239 4.199 3.960 -0.000 0.000 0.302 161 G HA3 0.239 4.199 3.960 -0.000 0.000 0.302 161 G C -3.273 171.599 174.900 -0.047 0.000 1.329 161 G CA -0.260 44.707 45.100 -0.222 0.000 0.935 161 G HN 0.814 nan 8.290 nan 0.000 0.590 162 P HA 0.458 nan 4.420 nan 0.000 0.275 162 P C 0.256 177.364 177.300 -0.320 0.000 1.228 162 P CA -0.166 62.852 63.100 -0.136 0.000 0.786 162 P CB 1.340 33.017 31.700 -0.037 0.000 0.927 163 V N 0.093 119.740 119.914 -0.444 0.000 2.406 163 V HA 0.486 4.605 4.120 -0.000 0.000 0.272 163 V C 0.381 176.342 176.094 -0.223 0.000 1.043 163 V CA -0.575 61.302 62.300 -0.706 0.000 0.915 163 V CB 0.187 31.614 31.823 -0.661 0.000 0.988 163 V HN 0.690 nan 8.190 nan 0.000 0.466 164 S N 3.617 119.364 115.700 0.079 0.000 2.537 164 S HA 0.683 5.153 4.470 -0.000 0.000 0.301 164 S C -2.113 172.636 174.600 0.248 0.000 1.092 164 S CA -1.600 56.720 58.200 0.200 0.000 1.048 164 S CB 1.924 65.285 63.200 0.268 0.000 1.053 164 S HN 0.530 nan 8.310 nan 0.000 0.501 165 P HA 0.176 nan 4.420 nan 0.000 0.227 165 P C 0.796 178.169 177.300 0.121 0.000 1.161 165 P CA 0.891 64.064 63.100 0.122 0.000 0.788 165 P CB -0.374 31.368 31.700 0.071 0.000 0.822 166 N N -0.410 118.362 118.700 0.121 0.000 2.878 166 N HA 0.484 5.224 4.740 -0.000 0.000 0.282 166 N C 0.552 176.107 175.510 0.075 0.000 1.284 166 N CA 0.603 53.703 53.050 0.083 0.000 1.053 166 N CB -0.862 37.665 38.487 0.068 0.000 1.382 166 N HN 0.284 nan 8.380 nan 0.000 0.529 167 R N -0.425 120.128 120.500 0.088 0.000 2.832 167 R HA 0.750 5.089 4.340 -0.000 0.000 0.283 167 R C -1.372 174.941 176.300 0.022 0.000 0.998 167 R CA -0.395 55.704 56.100 -0.002 0.000 0.843 167 R CB 0.520 30.758 30.300 -0.104 0.000 1.332 167 R HN 0.534 nan 8.270 nan 0.000 0.490 168 R N 0.910 121.342 120.500 -0.114 0.000 2.371 168 R HA 0.427 4.767 4.340 -0.000 0.000 0.312 168 R C -1.453 174.750 176.300 -0.161 0.000 0.980 168 R CA -0.511 55.562 56.100 -0.044 0.000 0.867 168 R CB 0.771 31.041 30.300 -0.052 0.000 1.163 168 R HN 0.651 nan 8.270 nan 0.000 0.492 169 W N 3.435 124.713 121.300 -0.037 0.000 2.433 169 W HA 0.280 4.940 4.660 -0.000 0.000 0.331 169 W C -0.233 176.202 176.519 -0.140 0.000 1.110 169 W CA -0.128 57.169 57.345 -0.080 0.000 1.450 169 W CB 1.252 30.740 29.460 0.048 0.000 1.348 169 W HN 0.307 nan 8.180 nan 0.000 0.415 170 S N 2.705 118.282 115.700 -0.205 0.000 2.482 170 S HA 0.614 5.084 4.470 -0.000 0.000 0.303 170 S C -0.996 173.358 174.600 -0.410 0.000 1.091 170 S CA -0.775 57.322 58.200 -0.172 0.000 1.057 170 S CB 1.254 64.386 63.200 -0.112 0.000 1.031 170 S HN 0.408 nan 8.310 nan 0.000 0.485 171 H N 0.549 119.644 119.070 0.041 0.000 2.961 171 H HA 0.677 5.233 4.556 -0.000 0.000 0.371 171 H C -0.420 174.892 175.328 -0.026 0.000 1.190 171 H CA -0.925 55.131 56.048 0.012 0.000 1.138 171 H CB 1.432 31.201 29.762 0.011 0.000 1.816 171 H HN 0.398 nan 8.280 nan 0.000 0.551 172 R N 0.758 121.310 120.500 0.087 0.000 2.740 172 R HA 0.666 5.006 4.340 -0.000 0.000 0.273 172 R C -1.272 174.954 176.300 -0.124 0.000 0.998 172 R CA -0.849 55.216 56.100 -0.058 0.000 0.900 172 R CB 2.033 32.275 30.300 -0.096 0.000 1.223 172 R HN 0.790 nan 8.270 nan 0.000 0.466 173 c N -0.263 118.176 118.600 -0.267 0.000 2.898 173 c HA 0.850 5.420 4.570 -0.000 0.000 0.304 173 c C -1.237 172.631 174.090 -0.369 0.000 1.237 173 c CA -0.899 55.303 56.329 -0.213 0.000 1.529 173 c CB 0.760 43.202 42.510 -0.113 0.000 2.021 173 c HN 0.803 nan 8.230 nan 0.000 0.474 174 Y N 0.270 120.502 120.300 -0.114 0.000 2.605 174 Y HA 0.805 5.355 4.550 0.000 0.000 0.343 174 Y C 0.621 176.257 175.900 -0.440 0.000 1.036 174 Y CA -0.063 57.918 58.100 -0.199 0.000 1.065 174 Y CB 2.182 40.510 38.460 -0.219 0.000 1.288 174 Y HN 1.164 nan 8.280 nan 0.000 0.481 175 G N 0.138 108.551 108.800 -0.646 0.000 2.481 175 G HA2 0.618 4.578 3.960 -0.000 0.000 0.315 175 G HA3 0.618 4.578 3.960 -0.000 0.000 0.315 175 G C -2.183 171.877 174.900 -1.399 0.000 1.231 175 G CA -0.794 43.250 45.100 -1.759 0.000 0.968 175 G HN 0.621 nan 8.290 nan 0.000 0.482 176 Y N -0.802 118.855 120.300 -1.072 0.000 2.571 176 Y HA 0.648 5.198 4.550 0.000 0.000 0.341 176 Y C -1.141 174.716 175.900 -0.071 0.000 1.076 176 Y CA -1.944 55.955 58.100 -0.336 0.000 1.029 176 Y CB 1.570 39.917 38.460 -0.188 0.000 1.308 176 Y HN 0.459 nan 8.280 nan 0.000 0.461 177 D N 2.376 122.993 120.400 0.361 0.000 2.256 177 D HA 0.110 4.750 4.640 -0.000 0.000 0.250 177 D C 0.652 177.161 176.300 0.348 0.000 1.093 177 D CA -0.224 53.942 54.000 0.277 0.000 0.882 177 D CB 1.654 42.612 40.800 0.264 0.000 1.185 177 D HN 0.724 nan 8.370 nan 0.000 0.437 178 L N 4.126 125.494 121.223 0.242 0.000 2.189 178 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 178 L C 1.921 178.887 176.870 0.161 0.000 1.097 178 L CA 1.228 56.197 54.840 0.215 0.000 0.764 178 L CB -0.791 41.350 42.059 0.137 0.000 0.900 178 L HN 0.509 nan 8.230 nan 0.000 0.436 179 N N -0.748 118.052 118.700 0.166 0.000 2.550 179 N HA -0.018 4.721 4.740 -0.000 0.000 0.186 179 N C 0.241 175.867 175.510 0.194 0.000 1.110 179 N CA 0.932 54.072 53.050 0.150 0.000 0.912 179 N CB 0.121 38.685 38.487 0.129 0.000 0.968 179 N HN 0.432 nan 8.380 nan 0.000 0.448 180 S N -1.006 114.837 115.700 0.238 0.000 2.777 180 S HA 0.206 4.676 4.470 -0.000 0.000 0.140 180 S C -2.361 172.326 174.600 0.145 0.000 1.233 180 S CA -0.882 57.476 58.200 0.264 0.000 1.157 180 S CB 1.590 65.078 63.200 0.480 0.000 1.600 180 S HN -0.113 nan 8.310 nan 0.000 0.432 181 P HA -0.063 nan 4.420 nan 0.000 0.231 181 P C 0.102 177.018 177.300 -0.640 0.000 1.158 181 P CA 0.849 63.563 63.100 -0.643 0.000 0.763 181 P CB -0.406 30.790 31.700 -0.839 0.000 0.805 182 Y N -1.043 119.270 120.300 0.021 0.000 2.555 182 Y HA 0.244 4.794 4.550 0.000 0.000 0.259 182 Y C 0.789 176.559 175.900 -0.216 0.000 1.179 182 Y CA -0.447 57.602 58.100 -0.084 0.000 1.230 182 Y CB 0.567 38.972 38.460 -0.092 0.000 1.146 182 Y HN -0.315 nan 8.280 nan 0.000 0.526 183 V N 1.137 121.087 119.914 0.060 0.000 2.326 183 V HA 0.228 4.348 4.120 -0.000 0.000 0.281 183 V C -0.739 175.537 176.094 0.303 0.000 1.015 183 V CA -1.009 61.244 62.300 -0.079 0.000 0.823 183 V CB 0.163 31.824 31.823 -0.270 0.000 1.009 183 V HN 0.190 nan 8.190 nan 0.000 0.436 184 W N 2.098 123.334 121.300 -0.106 0.000 2.485 184 W HA 0.668 5.328 4.660 -0.000 0.000 0.364 184 W C 0.953 177.517 176.519 0.075 0.000 1.171 184 W CA -1.267 56.088 57.345 0.017 0.000 1.304 184 W CB 1.003 30.404 29.460 -0.099 0.000 1.335 184 W HN 0.590 nan 8.180 nan 0.000 0.643 185 S N 0.021 115.999 115.700 0.464 0.000 2.641 185 S HA 0.413 4.883 4.470 -0.000 0.000 0.261 185 S C 0.224 175.034 174.600 0.350 0.000 1.257 185 S CA -0.639 57.812 58.200 0.419 0.000 0.983 185 S CB 0.463 63.862 63.200 0.332 0.000 0.990 185 S HN 0.284 nan 8.310 nan 0.000 0.572 186 S N 3.095 118.939 115.700 0.240 0.000 2.579 186 S HA 0.341 4.811 4.470 -0.000 0.000 0.275 186 S C -2.108 172.562 174.600 0.117 0.000 1.345 186 S CA -0.795 57.514 58.200 0.182 0.000 1.031 186 S CB 0.093 63.361 63.200 0.113 0.000 0.892 186 S HN 0.666 nan 8.310 nan 0.000 0.529 187 P HA 0.119 nan 4.420 nan 0.000 0.272 187 P C -0.382 176.780 177.300 -0.229 0.000 1.223 187 P CA -0.401 62.441 63.100 -0.431 0.000 0.784 187 P CB 0.574 32.087 31.700 -0.312 0.000 0.923 188 S N 0.931 116.463 115.700 -0.279 0.000 2.632 188 S HA 0.177 4.646 4.470 -0.000 0.000 0.267 188 S C 0.093 174.640 174.600 -0.087 0.000 1.276 188 S CA -0.645 57.485 58.200 -0.118 0.000 0.998 188 S CB 0.002 63.148 63.200 -0.091 0.000 0.953 188 S HN 0.335 nan 8.310 nan 0.000 0.547 189 D N 1.091 121.469 120.400 -0.037 0.000 2.488 189 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 189 D C 0.312 176.601 176.300 -0.018 0.000 1.138 189 D CA -0.053 53.936 54.000 -0.019 0.000 0.873 189 D CB 0.157 40.956 40.800 -0.003 0.000 1.183 189 D HN 0.507 nan 8.370 nan 0.000 0.458 190 L N 3.152 124.369 121.223 -0.010 0.000 2.529 190 L HA 0.044 4.384 4.340 -0.000 0.000 0.287 190 L C -0.656 176.228 176.870 0.024 0.000 1.241 190 L CA 0.487 55.330 54.840 0.004 0.000 0.857 190 L CB 0.317 42.378 42.059 0.003 0.000 1.113 190 L HN 0.250 nan 8.230 nan 0.000 0.504 191 L N 5.359 126.613 121.223 0.053 0.000 2.406 191 L HA 0.483 4.823 4.340 -0.000 0.000 0.270 191 L C -0.856 176.087 176.870 0.122 0.000 0.982 191 L CA -0.251 54.635 54.840 0.077 0.000 0.843 191 L CB 1.386 43.492 42.059 0.079 0.000 1.225 191 L HN 0.783 nan 8.230 nan 0.000 0.412 192 E N 4.695 124.953 120.200 0.096 0.000 2.214 192 E HA 0.532 4.882 4.350 -0.000 0.000 0.274 192 E C -0.860 175.818 176.600 0.130 0.000 0.977 192 E CA -0.780 55.689 56.400 0.116 0.000 0.827 192 E CB 2.747 32.492 29.700 0.074 0.000 1.130 192 E HN 0.523 nan 8.360 nan 0.000 0.394 193 L N 2.461 123.792 121.223 0.181 0.000 2.360 193 L HA 0.459 4.799 4.340 -0.000 0.000 0.271 193 L C -0.628 176.305 176.870 0.104 0.000 1.057 193 L CA -0.948 53.970 54.840 0.130 0.000 0.803 193 L CB 0.793 42.928 42.059 0.127 0.000 1.207 193 L HN 0.295 nan 8.230 nan 0.000 0.445 194 L N 2.150 123.405 121.223 0.053 0.000 2.362 194 L HA 0.773 5.113 4.340 -0.000 0.000 0.271 194 L C -0.621 176.262 176.870 0.022 0.000 1.002 194 L CA -0.255 54.613 54.840 0.046 0.000 0.818 194 L CB 2.013 44.092 42.059 0.033 0.000 1.298 194 L HN 0.297 nan 8.230 nan 0.000 0.420 195 V N 0.000 119.933 119.914 0.032 0.000 2.409 195 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 195 V CA 0.000 62.309 62.300 0.016 0.000 1.235 195 V CB 0.000 31.837 31.823 0.023 0.000 1.184 195 V HN 0.000 nan 8.190 nan 0.000 0.556