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 1k2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGSGI VVYQSPGDIG QYTFEFDGDE LFYVDLDKKE TIWMLPEFAQ DATA SEQUENCE LRSFDPQGGL QNIATGKHNL GVLTKRSNST PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVAD GVYETSFFVN RDYSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWEP E 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.097 176.117 -0.033 0.000 1.063 1 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 1 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 2 E N 5.601 125.781 120.200 -0.032 0.000 2.214 2 E HA 0.900 5.247 4.350 -0.005 0.000 0.274 2 E C -0.609 175.966 176.600 -0.042 0.000 0.977 2 E CA -0.877 55.499 56.400 -0.040 0.000 0.827 2 E CB 3.058 32.735 29.700 -0.038 0.000 1.130 2 E HN 0.662 nan 8.360 nan 0.000 0.394 3 A N 1.491 124.275 122.820 -0.059 0.000 2.586 3 A HA 0.344 4.661 4.320 -0.005 0.000 0.291 3 A C -0.687 176.822 177.584 -0.125 0.000 1.062 3 A CA -0.653 51.343 52.037 -0.067 0.000 0.666 3 A CB 0.956 19.929 19.000 -0.046 0.000 1.281 3 A HN 0.438 nan 8.150 nan 0.000 0.421 4 D N 0.275 120.571 120.400 -0.173 0.000 2.249 4 D HA 0.165 4.803 4.640 -0.005 0.000 0.205 4 D C 0.125 176.011 176.300 -0.690 0.000 0.962 4 D CA 1.599 55.363 54.000 -0.393 0.000 0.860 4 D CB 0.087 40.655 40.800 -0.386 0.000 0.955 4 D HN 0.510 nan 8.370 nan 0.000 0.505 5 H N -1.644 117.391 119.070 -0.058 0.000 3.008 5 H HA 0.523 5.076 4.556 -0.005 0.000 0.354 5 H C -1.040 174.174 175.328 -0.191 0.000 1.252 5 H CA -0.683 55.266 56.048 -0.165 0.000 1.117 5 H CB 1.780 31.511 29.762 -0.051 0.000 1.857 5 H HN -0.367 nan 8.280 nan 0.000 0.547 6 V N 0.638 120.411 119.914 -0.235 0.000 2.655 6 V HA 0.540 4.658 4.120 -0.005 0.000 0.301 6 V C 0.096 176.059 176.094 -0.219 0.000 1.082 6 V CA -0.821 61.383 62.300 -0.159 0.000 0.899 6 V CB 2.010 33.760 31.823 -0.121 0.000 1.014 6 V HN 0.945 nan 8.190 nan 0.000 0.429 7 G N 2.253 111.056 108.800 0.005 0.000 2.470 7 G HA2 0.688 4.645 3.960 -0.005 0.000 0.320 7 G HA3 0.688 4.645 3.960 -0.005 0.000 0.320 7 G C -0.622 174.272 174.900 -0.010 0.000 1.245 7 G CA -0.316 44.870 45.100 0.143 0.000 0.935 7 G HN 0.615 nan 8.290 nan 0.000 0.476 8 S N -0.104 115.540 115.700 -0.092 0.000 2.759 8 S HA 0.658 5.126 4.470 -0.005 0.000 0.310 8 S C 1.110 175.406 174.600 -0.506 0.000 1.123 8 S CA 0.181 58.259 58.200 -0.204 0.000 0.959 8 S CB 1.499 64.619 63.200 -0.133 0.000 1.172 8 S HN 1.631 nan 8.310 nan 0.000 0.539 9 G N 1.271 109.506 108.800 -0.942 0.000 2.270 9 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.270 9 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.270 9 G C -0.053 174.668 174.900 -0.299 0.000 0.795 9 G CA 0.448 45.318 45.100 -0.384 0.000 1.025 9 G HN 0.547 nan 8.290 nan 0.000 0.457 10 I N -0.256 120.095 120.570 -0.365 0.000 2.533 10 I HA 0.170 4.337 4.170 -0.005 0.000 0.284 10 I C 0.483 176.570 176.117 -0.050 0.000 1.109 10 I CA -0.177 61.041 61.300 -0.137 0.000 1.412 10 I CB 1.057 39.004 38.000 -0.088 0.000 1.396 10 I HN -0.126 nan 8.210 nan 0.000 0.543 11 V N 7.604 127.586 119.914 0.113 0.000 2.495 11 V HA 0.460 4.577 4.120 -0.005 0.000 0.298 11 V C -0.138 176.078 176.094 0.203 0.000 1.031 11 V CA -0.624 61.815 62.300 0.233 0.000 0.871 11 V CB 2.169 34.164 31.823 0.286 0.000 0.988 11 V HN 0.395 nan 8.190 nan 0.000 0.432 12 V N 4.824 124.857 119.914 0.198 0.000 2.577 12 V HA 0.492 4.609 4.120 -0.005 0.000 0.303 12 V C -1.510 174.681 176.094 0.163 0.000 1.042 12 V CA -0.721 61.669 62.300 0.151 0.000 0.872 12 V CB 1.937 33.775 31.823 0.025 0.000 0.998 12 V HN 0.794 nan 8.190 nan 0.000 0.423 13 Y N 3.966 124.290 120.300 0.040 0.000 2.331 13 Y HA 0.579 5.125 4.550 -0.006 0.000 0.326 13 Y C -0.197 175.705 175.900 0.003 0.000 1.020 13 Y CA -0.161 57.955 58.100 0.026 0.000 1.136 13 Y CB 1.769 40.258 38.460 0.049 0.000 1.157 13 Y HN 0.687 nan 8.280 nan 0.000 0.444 14 Q N 3.090 122.724 119.800 -0.278 0.000 2.416 14 Q HA 0.809 5.147 4.340 -0.005 0.000 0.279 14 Q C -1.335 174.568 176.000 -0.160 0.000 1.101 14 Q CA -0.812 54.904 55.803 -0.144 0.000 0.830 14 Q CB 2.062 30.705 28.738 -0.159 0.000 1.402 14 Q HN 0.712 nan 8.270 nan 0.000 0.445 15 S N 1.294 116.964 115.700 -0.051 0.000 2.556 15 S HA 0.708 5.176 4.470 -0.005 0.000 0.271 15 S C -2.635 171.940 174.600 -0.042 0.000 1.135 15 S CA -1.046 57.135 58.200 -0.032 0.000 0.858 15 S CB 1.405 64.626 63.200 0.035 0.000 1.114 15 S HN 0.630 nan 8.310 nan 0.000 0.468 16 P HA 0.575 nan 4.420 nan 0.000 0.274 16 P C 0.943 178.216 177.300 -0.044 0.000 1.256 16 P CA 0.578 63.654 63.100 -0.039 0.000 0.795 16 P CB 0.237 31.907 31.700 -0.049 0.000 1.038 17 G N -0.324 108.453 108.800 -0.039 0.000 2.253 17 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.209 17 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.209 17 G C 0.184 175.032 174.900 -0.087 0.000 0.997 17 G CA 0.186 45.255 45.100 -0.051 0.000 0.640 17 G HN 0.578 nan 8.290 nan 0.000 0.496 18 D N -0.057 120.266 120.400 -0.129 0.000 2.772 18 D HA -0.165 4.472 4.640 -0.005 0.000 0.233 18 D C 0.609 176.671 176.300 -0.396 0.000 1.143 18 D CA 1.462 55.325 54.000 -0.227 0.000 0.700 18 D CB -1.275 39.527 40.800 0.003 0.000 1.076 18 D HN 0.719 nan 8.370 nan 0.000 0.430 19 I N 0.720 121.048 120.570 -0.403 0.000 2.363 19 I HA 0.343 4.511 4.170 -0.005 0.000 0.292 19 I C 1.414 177.278 176.117 -0.422 0.000 1.075 19 I CA 0.194 61.305 61.300 -0.315 0.000 1.333 19 I CB 1.270 39.140 38.000 -0.215 0.000 1.415 19 I HN -0.004 nan 8.210 nan 0.000 0.502 20 G N 5.177 113.813 108.800 -0.273 0.000 2.519 20 G HA2 0.596 4.554 3.960 -0.005 0.000 0.307 20 G HA3 0.596 4.554 3.960 -0.005 0.000 0.307 20 G C -1.612 173.293 174.900 0.008 0.000 1.266 20 G CA -0.478 44.542 45.100 -0.133 0.000 0.970 20 G HN 0.544 nan 8.290 nan 0.000 0.481 21 Q N -0.045 119.796 119.800 0.069 0.000 2.347 21 Q HA 0.553 4.890 4.340 -0.005 0.000 0.271 21 Q C -2.227 173.913 176.000 0.233 0.000 1.064 21 Q CA -0.947 54.923 55.803 0.111 0.000 0.800 21 Q CB 2.665 31.417 28.738 0.024 0.000 1.304 21 Q HN 0.571 nan 8.270 nan 0.000 0.438 22 Y N 2.655 123.036 120.300 0.136 0.000 2.332 22 Y HA 0.478 5.025 4.550 -0.005 0.000 0.326 22 Y C -1.232 174.757 175.900 0.149 0.000 0.978 22 Y CA -0.166 58.030 58.100 0.161 0.000 1.205 22 Y CB 1.604 40.185 38.460 0.201 0.000 1.131 22 Y HN 0.680 nan 8.280 nan 0.000 0.462 23 T N 2.020 116.388 114.554 -0.310 0.000 2.906 23 T HA 0.645 4.992 4.350 -0.005 0.000 0.295 23 T C -1.442 173.003 174.700 -0.425 0.000 1.075 23 T CA -0.700 61.214 62.100 -0.311 0.000 1.005 23 T CB 1.770 70.519 68.868 -0.198 0.000 1.136 23 T HN 0.283 nan 8.240 nan 0.000 0.498 24 F N 0.826 120.193 119.950 -0.971 0.000 2.477 24 F HA 0.559 5.083 4.527 -0.005 0.000 0.335 24 F C 0.367 175.882 175.800 -0.475 0.000 1.130 24 F CA -1.021 56.449 58.000 -0.883 0.000 0.948 24 F CB 1.952 40.030 39.000 -1.536 0.000 1.154 24 F HN 0.683 nan 8.300 nan 0.000 0.439 25 E N 3.169 123.293 120.200 -0.128 0.000 2.244 25 E HA 0.505 4.853 4.350 -0.005 0.000 0.266 25 E C -1.757 174.954 176.600 0.186 0.000 0.914 25 E CA -0.936 55.504 56.400 0.068 0.000 0.794 25 E CB 3.016 32.769 29.700 0.089 0.000 1.210 25 E HN 0.389 nan 8.360 nan 0.000 0.414 26 F N 2.079 122.093 119.950 0.107 0.000 2.653 26 F HA 0.194 4.718 4.527 -0.005 0.000 0.327 26 F C -0.871 175.012 175.800 0.138 0.000 1.195 26 F CA -0.683 57.384 58.000 0.111 0.000 0.993 26 F CB 1.062 40.147 39.000 0.142 0.000 1.259 26 F HN 0.418 nan 8.300 nan 0.000 0.478 27 D N 4.347 124.453 120.400 -0.490 0.000 2.837 27 D HA -0.172 4.466 4.640 -0.005 0.000 0.230 27 D C 1.210 177.484 176.300 -0.044 0.000 1.152 27 D CA 2.011 55.841 54.000 -0.284 0.000 0.736 27 D CB -1.119 39.543 40.800 -0.230 0.000 1.084 27 D HN 1.359 nan 8.370 nan 0.000 0.429 28 G N -0.878 107.935 108.800 0.021 0.000 2.179 28 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.260 28 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.260 28 G C -0.104 174.880 174.900 0.139 0.000 0.977 28 G CA 0.457 45.605 45.100 0.080 0.000 0.641 28 G HN 0.465 nan 8.290 nan 0.000 0.533 29 D N 0.010 120.551 120.400 0.235 0.000 2.299 29 D HA 0.487 5.124 4.640 -0.005 0.000 0.243 29 D C 0.039 176.620 176.300 0.469 0.000 0.982 29 D CA -0.463 53.745 54.000 0.348 0.000 0.924 29 D CB 1.478 42.437 40.800 0.265 0.000 1.238 29 D HN 0.382 nan 8.370 nan 0.000 0.484 30 E N 1.410 121.936 120.200 0.543 0.000 2.167 30 E HA 0.167 4.514 4.350 -0.005 0.000 0.284 30 E C 0.466 177.207 176.600 0.234 0.000 1.016 30 E CA -0.359 56.220 56.400 0.298 0.000 0.817 30 E CB 0.730 30.514 29.700 0.139 0.000 1.080 30 E HN 0.363 nan 8.360 nan 0.000 0.397 31 L N 4.779 126.091 121.223 0.148 0.000 2.068 31 L HA 0.100 4.437 4.340 -0.005 0.000 0.204 31 L C 0.352 177.330 176.870 0.180 0.000 1.076 31 L CA 0.812 55.812 54.840 0.267 0.000 0.753 31 L CB -0.142 42.041 42.059 0.208 0.000 0.910 31 L HN 0.619 nan 8.230 nan 0.000 0.439 32 F N -2.981 116.902 119.950 -0.113 0.000 2.978 32 F HA 0.465 4.989 4.527 -0.005 0.000 0.324 32 F C -1.323 174.383 175.800 -0.156 0.000 1.157 32 F CA -2.078 55.745 58.000 -0.296 0.000 0.879 32 F CB 0.723 39.182 39.000 -0.901 0.000 1.364 32 F HN -0.070 nan 8.300 nan 0.000 0.465 33 Y N -0.833 119.593 120.300 0.210 0.000 2.588 33 Y HA 0.841 5.389 4.550 -0.004 0.000 0.343 33 Y C -2.045 174.008 175.900 0.254 0.000 1.065 33 Y CA -1.945 56.249 58.100 0.157 0.000 1.038 33 Y CB 1.318 39.799 38.460 0.035 0.000 1.297 33 Y HN 0.598 nan 8.280 nan 0.000 0.467 34 V N 2.648 122.791 119.914 0.381 0.000 2.394 34 V HA 0.169 4.286 4.120 -0.005 0.000 0.282 34 V C -0.496 175.751 176.094 0.256 0.000 1.031 34 V CA -0.633 61.789 62.300 0.203 0.000 0.881 34 V CB 1.323 33.325 31.823 0.299 0.000 0.982 34 V HN 0.862 nan 8.190 nan 0.000 0.451 35 D N 4.582 125.050 120.400 0.114 0.000 2.344 35 D HA 0.144 4.781 4.640 -0.005 0.000 0.253 35 D C 1.045 177.423 176.300 0.130 0.000 1.255 35 D CA -0.009 54.112 54.000 0.201 0.000 0.894 35 D CB 1.238 42.116 40.800 0.131 0.000 1.067 35 D HN 0.452 nan 8.370 nan 0.000 0.492 36 L N 3.096 124.404 121.223 0.142 0.000 2.083 36 L HA -0.142 4.195 4.340 -0.005 0.000 0.209 36 L C 1.850 178.760 176.870 0.066 0.000 1.083 36 L CA 0.798 55.696 54.840 0.095 0.000 0.752 36 L CB -0.169 41.950 42.059 0.100 0.000 0.899 36 L HN 0.361 nan 8.230 nan 0.000 0.433 37 D N 0.445 120.885 120.400 0.067 0.000 2.149 37 D HA -0.134 4.503 4.640 -0.005 0.000 0.201 37 D C 1.935 178.259 176.300 0.040 0.000 0.972 37 D CA 1.253 55.282 54.000 0.048 0.000 0.835 37 D CB 0.061 40.889 40.800 0.046 0.000 0.966 37 D HN 0.340 nan 8.370 nan 0.000 0.476 38 K N 0.335 120.763 120.400 0.046 0.000 2.393 38 K HA 0.080 4.398 4.320 -0.005 0.000 0.193 38 K C -0.019 176.591 176.600 0.016 0.000 1.026 38 K CA -0.075 56.230 56.287 0.031 0.000 1.064 38 K CB 0.508 33.030 32.500 0.037 0.000 0.833 38 K HN -0.069 nan 8.250 nan 0.000 0.521 39 K N 1.784 122.196 120.400 0.019 0.000 3.257 39 K HA -0.224 4.093 4.320 -0.005 0.000 0.270 39 K C -0.758 175.831 176.600 -0.018 0.000 0.984 39 K CA 0.628 56.915 56.287 -0.001 0.000 0.739 39 K CB -1.249 31.244 32.500 -0.011 0.000 1.351 39 K HN 0.327 nan 8.250 nan 0.000 0.463 40 E N 0.310 120.498 120.200 -0.020 0.000 2.308 40 E HA 0.213 4.560 4.350 -0.005 0.000 0.275 40 E C -1.088 175.441 176.600 -0.118 0.000 0.890 40 E CA -0.667 55.700 56.400 -0.054 0.000 0.754 40 E CB 1.581 31.260 29.700 -0.035 0.000 1.207 40 E HN 0.110 nan 8.360 nan 0.000 0.426 41 T N 4.792 119.239 114.554 -0.179 0.000 2.727 41 T HA 0.246 4.593 4.350 -0.005 0.000 0.295 41 T C 0.102 174.553 174.700 -0.416 0.000 0.915 41 T CA -0.327 61.533 62.100 -0.400 0.000 1.066 41 T CB -0.132 68.371 68.868 -0.607 0.000 0.891 41 T HN 0.267 nan 8.240 nan 0.000 0.516 42 I N 3.982 124.238 120.570 -0.523 0.000 2.291 42 I HA 0.250 4.417 4.170 -0.005 0.000 0.290 42 I C -0.143 175.823 176.117 -0.252 0.000 1.050 42 I CA -1.372 59.683 61.300 -0.407 0.000 1.245 42 I CB 0.041 37.637 38.000 -0.673 0.000 1.405 42 I HN 0.653 nan 8.210 nan 0.000 0.478 43 W N 5.950 127.225 121.300 -0.041 0.000 2.261 43 W HA 0.251 4.909 4.660 -0.004 0.000 0.323 43 W C 1.625 178.186 176.519 0.070 0.000 1.243 43 W CA -0.499 56.898 57.345 0.086 0.000 1.210 43 W CB 0.845 30.352 29.460 0.078 0.000 1.149 43 W HN 0.503 nan 8.180 nan 0.000 0.562 44 M N 2.007 121.809 119.600 0.338 0.000 2.156 44 M HA 0.072 4.549 4.480 -0.005 0.000 0.264 44 M C 0.231 176.572 176.300 0.069 0.000 1.067 44 M CA 1.616 57.039 55.300 0.204 0.000 1.131 44 M CB 0.066 32.792 32.600 0.210 0.000 1.368 44 M HN 0.274 nan 8.290 nan 0.000 0.416 45 L N 1.155 122.388 121.223 0.017 0.000 2.297 45 L HA 0.261 4.598 4.340 -0.005 0.000 0.277 45 L C -1.972 174.849 176.870 -0.082 0.000 1.040 45 L CA -1.767 52.959 54.840 -0.190 0.000 0.867 45 L CB 0.462 42.135 42.059 -0.644 0.000 1.244 45 L HN 0.000 nan 8.230 nan 0.000 0.433 46 P HA -0.267 nan 4.420 nan 0.000 0.218 46 P C 1.429 178.689 177.300 -0.065 0.000 1.154 46 P CA 1.294 64.390 63.100 -0.006 0.000 0.872 46 P CB 0.172 31.864 31.700 -0.013 0.000 0.790 47 E N -1.073 119.098 120.200 -0.049 0.000 2.204 47 E HA -0.201 4.146 4.350 -0.005 0.000 0.195 47 E C 1.656 178.286 176.600 0.051 0.000 0.990 47 E CA 1.217 57.614 56.400 -0.006 0.000 0.821 47 E CB -1.210 28.509 29.700 0.032 0.000 0.750 47 E HN 0.204 nan 8.360 nan 0.000 0.477 48 F N 2.055 121.847 119.950 -0.263 0.000 2.216 48 F HA 0.068 4.592 4.527 -0.005 0.000 0.300 48 F C 2.670 178.014 175.800 -0.760 0.000 1.085 48 F CA 0.509 58.253 58.000 -0.427 0.000 1.326 48 F CB -1.051 37.727 39.000 -0.369 0.000 1.027 48 F HN 0.121 nan 8.300 nan 0.000 0.497 49 A N -0.703 121.668 122.820 -0.749 0.000 2.178 49 A HA -0.185 4.132 4.320 -0.005 0.000 0.218 49 A C 2.048 179.411 177.584 -0.370 0.000 1.157 49 A CA 1.164 52.695 52.037 -0.842 0.000 0.689 49 A CB -0.694 17.909 19.000 -0.662 0.000 0.787 49 A HN 0.483 nan 8.150 nan 0.000 0.465 50 Q N -1.444 118.207 119.800 -0.250 0.000 2.331 50 Q HA 0.104 4.441 4.340 -0.005 0.000 0.203 50 Q C 0.495 176.405 176.000 -0.150 0.000 0.944 50 Q CA 0.585 56.298 55.803 -0.151 0.000 0.892 50 Q CB 0.109 28.788 28.738 -0.098 0.000 0.983 50 Q HN 0.504 nan 8.270 nan 0.000 0.482 51 L N 0.052 121.155 121.223 -0.200 0.000 2.808 51 L HA 0.265 4.602 4.340 -0.005 0.000 0.246 51 L C 0.058 176.812 176.870 -0.193 0.000 1.153 51 L CA 0.286 55.015 54.840 -0.185 0.000 0.956 51 L CB 0.229 42.164 42.059 -0.206 0.000 1.270 51 L HN 0.087 nan 8.230 nan 0.000 0.528 52 R N -1.992 118.374 120.500 -0.223 0.000 2.780 52 R HA 0.723 5.060 4.340 -0.005 0.000 0.280 52 R C -1.225 175.039 176.300 -0.060 0.000 1.016 52 R CA -0.331 55.697 56.100 -0.119 0.000 0.854 52 R CB 1.191 31.436 30.300 -0.093 0.000 1.293 52 R HN -0.111 nan 8.270 nan 0.000 0.483 53 S N -0.203 115.602 115.700 0.175 0.000 2.636 53 S HA 0.789 5.256 4.470 -0.005 0.000 0.268 53 S C -1.505 173.317 174.600 0.371 0.000 1.159 53 S CA -0.868 57.517 58.200 0.309 0.000 0.815 53 S CB 1.952 65.224 63.200 0.120 0.000 1.130 53 S HN 0.666 nan 8.310 nan 0.000 0.471 54 F N 1.329 121.292 119.950 0.022 0.000 2.605 54 F HA 0.420 4.944 4.527 -0.005 0.000 0.320 54 F C -1.412 174.282 175.800 -0.176 0.000 1.159 54 F CA -0.529 57.378 58.000 -0.155 0.000 0.999 54 F CB 1.610 40.299 39.000 -0.519 0.000 1.258 54 F HN 0.807 nan 8.300 nan 0.000 0.464 55 D N 8.261 128.168 120.400 -0.822 0.000 2.339 55 D HA 0.180 4.817 4.640 -0.005 0.000 0.256 55 D C -1.603 174.253 176.300 -0.741 0.000 1.214 55 D CA -1.702 51.940 54.000 -0.597 0.000 0.877 55 D CB 1.862 42.392 40.800 -0.449 0.000 1.111 55 D HN 0.335 nan 8.370 nan 0.000 0.478 56 P HA -0.194 nan 4.420 nan 0.000 0.222 56 P C 1.156 178.354 177.300 -0.170 0.000 1.142 56 P CA 0.954 63.968 63.100 -0.143 0.000 0.788 56 P CB 0.423 32.077 31.700 -0.078 0.000 0.767 57 Q N -0.168 119.496 119.800 -0.227 0.000 2.112 57 Q HA -0.155 4.183 4.340 -0.005 0.000 0.206 57 Q C 2.528 178.423 176.000 -0.176 0.000 0.987 57 Q CA 1.877 57.578 55.803 -0.170 0.000 0.858 57 Q CB -1.041 27.600 28.738 -0.160 0.000 0.905 57 Q HN 0.323 nan 8.270 nan 0.000 0.420 58 G N 0.439 109.076 108.800 -0.270 0.000 2.476 58 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.218 58 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.218 58 G C 1.325 176.138 174.900 -0.144 0.000 1.164 58 G CA 1.013 46.046 45.100 -0.111 0.000 0.768 58 G HN 0.501 nan 8.290 nan 0.000 0.560 59 G N 0.911 109.543 108.800 -0.280 0.000 2.433 59 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.216 59 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.216 59 G C 1.836 176.486 174.900 -0.417 0.000 1.186 59 G CA 0.900 45.445 45.100 -0.926 0.000 0.779 59 G HN 0.432 nan 8.290 nan 0.000 0.543 60 L N -0.233 120.883 121.223 -0.179 0.000 2.013 60 L HA -0.190 4.147 4.340 -0.005 0.000 0.212 60 L C 3.130 179.962 176.870 -0.063 0.000 1.073 60 L CA 1.493 56.288 54.840 -0.074 0.000 0.753 60 L CB -0.686 41.344 42.059 -0.048 0.000 0.890 60 L HN 0.173 nan 8.230 nan 0.000 0.432 61 Q N 0.327 120.081 119.800 -0.076 0.000 1.985 61 Q HA -0.197 4.140 4.340 -0.005 0.000 0.207 61 Q C 2.090 178.074 176.000 -0.025 0.000 0.996 61 Q CA 1.818 57.594 55.803 -0.045 0.000 0.851 61 Q CB -0.458 28.259 28.738 -0.035 0.000 0.921 61 Q HN 0.405 nan 8.270 nan 0.000 0.418 62 N N -0.195 118.492 118.700 -0.023 0.000 2.272 62 N HA -0.141 4.596 4.740 -0.005 0.000 0.185 62 N C 1.444 177.002 175.510 0.080 0.000 1.014 62 N CA 0.909 53.996 53.050 0.062 0.000 0.870 62 N CB -0.050 38.545 38.487 0.180 0.000 0.975 62 N HN 0.231 nan 8.380 nan 0.000 0.433 63 I N 1.245 121.844 120.570 0.049 0.000 2.353 63 I HA -0.101 4.066 4.170 -0.005 0.000 0.248 63 I C 2.399 178.515 176.117 -0.002 0.000 1.119 63 I CA 0.406 61.783 61.300 0.127 0.000 1.417 63 I CB -1.286 36.821 38.000 0.178 0.000 1.078 63 I HN -0.019 nan 8.210 nan 0.000 0.421 64 A N 0.435 123.241 122.820 -0.023 0.000 1.940 64 A HA -0.208 4.110 4.320 -0.005 0.000 0.219 64 A C 2.381 179.901 177.584 -0.107 0.000 1.176 64 A CA 2.399 54.392 52.037 -0.073 0.000 0.631 64 A CB -1.018 17.956 19.000 -0.042 0.000 0.814 64 A HN 0.404 nan 8.150 nan 0.000 0.446 65 T N -0.395 114.126 114.554 -0.055 0.000 2.821 65 T HA -0.004 4.343 4.350 -0.005 0.000 0.267 65 T C 1.941 176.615 174.700 -0.043 0.000 1.046 65 T CA 1.262 63.354 62.100 -0.015 0.000 1.139 65 T CB -0.504 68.376 68.868 0.021 0.000 0.871 65 T HN 0.591 nan 8.240 nan 0.000 0.454 66 G N 1.486 110.223 108.800 -0.105 0.000 2.422 66 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.218 66 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.218 66 G C 1.483 176.056 174.900 -0.544 0.000 1.146 66 G CA 0.915 45.922 45.100 -0.154 0.000 0.769 66 G HN 0.450 nan 8.290 nan 0.000 0.547 67 K N -0.202 119.593 120.400 -1.008 0.000 2.002 67 K HA -0.191 4.126 4.320 -0.005 0.000 0.209 67 K C 2.219 178.623 176.600 -0.328 0.000 1.048 67 K CA 1.611 57.256 56.287 -1.069 0.000 0.930 67 K CB -0.365 31.700 32.500 -0.725 0.000 0.714 67 K HN 0.416 nan 8.250 nan 0.000 0.438 68 H N 0.949 119.863 119.070 -0.261 0.000 2.319 68 H HA -0.072 4.483 4.556 -0.002 0.000 0.299 68 H C 1.787 177.060 175.328 -0.091 0.000 1.092 68 H CA 2.369 58.339 56.048 -0.129 0.000 1.302 68 H CB -0.034 29.672 29.762 -0.093 0.000 1.373 68 H HN 0.309 nan 8.280 nan 0.000 0.497 69 N N 0.317 118.978 118.700 -0.065 0.000 2.244 69 N HA -0.081 4.657 4.740 -0.005 0.000 0.183 69 N C 0.410 175.876 175.510 -0.073 0.000 1.016 69 N CA 0.293 53.298 53.050 -0.075 0.000 0.866 69 N CB -0.333 38.159 38.487 0.008 0.000 0.980 69 N HN 0.262 nan 8.380 nan 0.000 0.430 70 L N 0.098 121.288 121.223 -0.055 0.000 2.439 70 L HA 0.357 4.694 4.340 -0.005 0.000 0.269 70 L C 1.423 178.273 176.870 -0.033 0.000 1.179 70 L CA 0.972 55.816 54.840 0.008 0.000 0.828 70 L CB 0.416 42.544 42.059 0.116 0.000 1.106 70 L HN 0.453 nan 8.230 nan 0.000 0.467 71 G N 2.704 111.495 108.800 -0.016 0.000 3.909 71 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.218 71 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.218 71 G C 0.890 175.751 174.900 -0.065 0.000 1.404 71 G CA 0.331 45.410 45.100 -0.035 0.000 0.905 71 G HN 0.697 nan 8.290 nan 0.000 0.589 72 V N 1.471 121.313 119.914 -0.120 0.000 2.469 72 V HA -0.016 4.101 4.120 -0.005 0.000 0.251 72 V C 2.647 178.695 176.094 -0.076 0.000 1.064 72 V CA 2.072 64.290 62.300 -0.137 0.000 1.066 72 V CB -0.202 31.473 31.823 -0.247 0.000 0.667 72 V HN 0.453 nan 8.190 nan 0.000 0.461 73 L N -0.813 120.377 121.223 -0.055 0.000 2.408 73 L HA 0.026 4.363 4.340 -0.005 0.000 0.215 73 L C 2.445 179.308 176.870 -0.013 0.000 1.081 73 L CA 1.547 56.371 54.840 -0.026 0.000 0.840 73 L CB -1.033 41.019 42.059 -0.012 0.000 1.002 73 L HN 0.371 nan 8.230 nan 0.000 0.468 74 T N -0.167 114.380 114.554 -0.011 0.000 2.746 74 T HA -0.174 4.173 4.350 -0.005 0.000 0.267 74 T C 1.929 176.625 174.700 -0.008 0.000 1.039 74 T CA 1.250 63.349 62.100 -0.002 0.000 1.142 74 T CB 0.126 68.994 68.868 0.001 0.000 0.866 74 T HN 0.243 nan 8.240 nan 0.000 0.444 75 K N 0.693 121.083 120.400 -0.017 0.000 2.007 75 K HA 0.057 4.375 4.320 -0.005 0.000 0.206 75 K C 2.514 179.106 176.600 -0.014 0.000 1.047 75 K CA 0.625 56.902 56.287 -0.016 0.000 0.937 75 K CB -0.183 32.304 32.500 -0.022 0.000 0.718 75 K HN 0.103 nan 8.250 nan 0.000 0.438 76 R N 1.359 121.849 120.500 -0.017 0.000 2.226 76 R HA -0.136 4.202 4.340 -0.005 0.000 0.246 76 R C 1.335 177.631 176.300 -0.007 0.000 1.161 76 R CA 1.912 58.004 56.100 -0.013 0.000 0.997 76 R CB -0.075 30.215 30.300 -0.015 0.000 0.870 76 R HN 0.199 nan 8.270 nan 0.000 0.465 77 S N -0.641 115.056 115.700 -0.004 0.000 2.554 77 S HA 0.138 4.605 4.470 -0.005 0.000 0.226 77 S C 0.073 174.674 174.600 0.001 0.000 0.980 77 S CA -0.376 57.824 58.200 0.001 0.000 0.939 77 S CB 0.203 63.407 63.200 0.007 0.000 0.832 77 S HN 0.377 nan 8.310 nan 0.000 0.486 78 N N 1.654 120.353 118.700 -0.002 0.000 2.740 78 N HA -0.161 4.576 4.740 -0.005 0.000 0.248 78 N C -0.724 174.785 175.510 -0.002 0.000 1.062 78 N CA 1.003 54.051 53.050 -0.003 0.000 0.704 78 N CB -2.059 36.427 38.487 -0.002 0.000 0.968 78 N HN 0.553 nan 8.380 nan 0.000 0.547 79 S N -1.038 114.661 115.700 -0.002 0.000 3.436 79 S HA -0.177 4.290 4.470 -0.005 0.000 0.393 79 S C 0.228 174.829 174.600 0.002 0.000 0.914 79 S CA 1.154 59.353 58.200 -0.002 0.000 1.317 79 S CB -0.783 62.413 63.200 -0.008 0.000 0.920 79 S HN 0.428 nan 8.310 nan 0.000 0.564 80 T N 4.387 118.947 114.554 0.011 0.000 2.771 80 T HA 0.496 4.843 4.350 -0.005 0.000 0.291 80 T C -1.056 173.659 174.700 0.026 0.000 0.954 80 T CA -0.944 61.167 62.100 0.018 0.000 1.045 80 T CB 0.953 69.836 68.868 0.025 0.000 0.917 80 T HN 0.357 nan 8.240 nan 0.000 0.484 81 P HA 0.480 nan 4.420 nan 0.000 0.276 81 P C -1.034 176.308 177.300 0.069 0.000 1.244 81 P CA -0.690 62.423 63.100 0.022 0.000 0.801 81 P CB 0.732 32.430 31.700 -0.004 0.000 1.006 82 A N 1.862 124.733 122.820 0.084 0.000 2.366 82 A HA 0.390 4.707 4.320 -0.005 0.000 0.272 82 A C 0.422 178.127 177.584 0.203 0.000 1.135 82 A CA -0.199 51.955 52.037 0.196 0.000 0.804 82 A CB -0.472 18.600 19.000 0.119 0.000 1.064 82 A HN 0.524 nan 8.150 nan 0.000 0.499 83 T N 4.066 118.794 114.554 0.290 0.000 2.761 83 T HA 0.149 4.496 4.350 -0.005 0.000 0.296 83 T C 0.364 175.265 174.700 0.334 0.000 0.934 83 T CA -0.325 61.915 62.100 0.233 0.000 1.091 83 T CB -0.096 68.876 68.868 0.173 0.000 0.896 83 T HN 0.665 nan 8.240 nan 0.000 0.515 84 N N 3.663 122.515 118.700 0.254 0.000 2.492 84 N HA 0.138 4.875 4.740 -0.005 0.000 0.260 84 N C 0.245 175.933 175.510 0.297 0.000 1.215 84 N CA -0.040 53.197 53.050 0.311 0.000 0.923 84 N CB 0.659 39.311 38.487 0.275 0.000 1.092 84 N HN 0.552 nan 8.380 nan 0.000 0.448 85 E N 0.069 120.469 120.200 0.333 0.000 2.249 85 E HA 0.574 4.921 4.350 -0.005 0.000 0.263 85 E C -0.695 175.989 176.600 0.140 0.000 0.950 85 E CA -0.964 55.560 56.400 0.207 0.000 0.827 85 E CB 1.811 31.630 29.700 0.198 0.000 1.220 85 E HN 0.560 nan 8.360 nan 0.000 0.411 86 A N 2.597 125.459 122.820 0.070 0.000 2.260 86 A HA 0.575 4.892 4.320 -0.005 0.000 0.314 86 A C -2.299 175.255 177.584 -0.049 0.000 1.257 86 A CA -1.400 50.655 52.037 0.031 0.000 0.871 86 A CB 0.241 19.266 19.000 0.041 0.000 1.166 86 A HN 0.230 nan 8.150 nan 0.000 0.522 87 P HA 0.229 nan 4.420 nan 0.000 0.272 87 P C -0.765 176.483 177.300 -0.086 0.000 1.254 87 P CA -0.044 62.961 63.100 -0.158 0.000 0.795 87 P CB 0.383 31.953 31.700 -0.216 0.000 1.022 88 Q N -0.270 119.473 119.800 -0.096 0.000 2.269 88 Q HA 0.659 4.996 4.340 -0.005 0.000 0.263 88 Q C -1.339 174.614 176.000 -0.079 0.000 0.983 88 Q CA -0.648 55.121 55.803 -0.056 0.000 0.777 88 Q CB 2.237 30.960 28.738 -0.025 0.000 1.273 88 Q HN 0.437 nan 8.270 nan 0.000 0.440 89 A N 1.943 124.736 122.820 -0.045 0.000 2.337 89 A HA 0.922 5.240 4.320 -0.005 0.000 0.329 89 A C -0.553 177.063 177.584 0.054 0.000 1.146 89 A CA -0.382 51.630 52.037 -0.040 0.000 0.800 89 A CB 1.500 20.446 19.000 -0.090 0.000 1.220 89 A HN 0.525 nan 8.150 nan 0.000 0.472 90 T N 0.935 115.565 114.554 0.126 0.000 2.952 90 T HA 0.527 4.874 4.350 -0.005 0.000 0.305 90 T C -1.034 173.791 174.700 0.208 0.000 1.064 90 T CA -0.346 61.879 62.100 0.207 0.000 1.008 90 T CB 1.523 70.574 68.868 0.304 0.000 1.078 90 T HN 0.534 nan 8.240 nan 0.000 0.459 91 V N 4.412 124.443 119.914 0.194 0.000 2.555 91 V HA 0.896 5.013 4.120 -0.005 0.000 0.302 91 V C -0.925 175.264 176.094 0.158 0.000 1.038 91 V CA -0.785 61.562 62.300 0.078 0.000 0.887 91 V CB 1.073 32.938 31.823 0.070 0.000 0.991 91 V HN 0.901 nan 8.190 nan 0.000 0.434 92 F N 3.941 123.806 119.950 -0.142 0.000 2.703 92 F HA 0.840 5.364 4.527 -0.005 0.000 0.308 92 F C -3.220 172.413 175.800 -0.278 0.000 1.126 92 F CA -2.402 55.501 58.000 -0.161 0.000 0.959 92 F CB 1.609 40.595 39.000 -0.023 0.000 1.297 92 F HN 0.318 nan 8.300 nan 0.000 0.441 93 P HA 0.224 nan 4.420 nan 0.000 0.281 93 P C -0.285 177.065 177.300 0.083 0.000 1.249 93 P CA -0.385 62.627 63.100 -0.147 0.000 0.810 93 P CB 2.487 34.149 31.700 -0.064 0.000 1.008 94 K N 1.578 121.995 120.400 0.027 0.000 2.057 94 K HA -0.034 4.283 4.320 -0.005 0.000 0.207 94 K C 0.730 177.386 176.600 0.094 0.000 1.049 94 K CA 1.314 57.654 56.287 0.089 0.000 0.931 94 K CB -0.012 32.513 32.500 0.042 0.000 0.714 94 K HN 0.667 nan 8.250 nan 0.000 0.440 95 S N -0.566 115.172 115.700 0.063 0.000 2.661 95 S HA 0.505 4.972 4.470 -0.005 0.000 0.285 95 S C -2.931 171.715 174.600 0.077 0.000 1.138 95 S CA -1.812 56.422 58.200 0.058 0.000 0.855 95 S CB 1.705 64.919 63.200 0.023 0.000 1.136 95 S HN -0.113 nan 8.310 nan 0.000 0.484 96 P HA 0.145 nan 4.420 nan 0.000 0.265 96 P C -0.888 176.469 177.300 0.094 0.000 1.187 96 P CA -0.206 62.949 63.100 0.091 0.000 0.766 96 P CB 0.232 31.968 31.700 0.061 0.000 0.820 97 V N 5.075 125.079 119.914 0.150 0.000 2.461 97 V HA 0.239 4.356 4.120 -0.005 0.000 0.275 97 V C 0.412 176.565 176.094 0.097 0.000 1.047 97 V CA 0.138 62.536 62.300 0.164 0.000 0.955 97 V CB 0.161 32.182 31.823 0.330 0.000 0.988 97 V HN 0.335 nan 8.190 nan 0.000 0.471 98 L N 5.263 126.513 121.223 0.046 0.000 2.436 98 L HA 0.447 4.784 4.340 -0.005 0.000 0.268 98 L C -0.850 176.025 176.870 0.009 0.000 0.974 98 L CA -0.980 53.875 54.840 0.025 0.000 0.826 98 L CB 2.015 44.076 42.059 0.004 0.000 1.291 98 L HN 0.351 nan 8.230 nan 0.000 0.406 99 L N 3.168 124.407 121.223 0.026 0.000 2.559 99 L HA 0.209 4.546 4.340 -0.005 0.000 0.274 99 L C 1.306 178.175 176.870 -0.002 0.000 1.205 99 L CA 1.670 56.525 54.840 0.026 0.000 0.907 99 L CB 0.090 42.170 42.059 0.035 0.000 1.153 99 L HN 0.917 nan 8.230 nan 0.000 0.490 100 G N 2.428 111.219 108.800 -0.014 0.000 2.234 100 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.260 100 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.260 100 G C 0.418 175.280 174.900 -0.064 0.000 0.987 100 G CA 0.004 45.087 45.100 -0.030 0.000 0.625 100 G HN 0.562 nan 8.290 nan 0.000 0.532 101 Q N 1.300 121.047 119.800 -0.088 0.000 2.360 101 Q HA 0.418 4.755 4.340 -0.005 0.000 0.254 101 Q C -2.508 173.372 176.000 -0.200 0.000 0.975 101 Q CA -1.996 53.740 55.803 -0.111 0.000 0.912 101 Q CB 1.485 30.175 28.738 -0.081 0.000 1.212 101 Q HN 0.185 nan 8.270 nan 0.000 0.452 102 P HA -0.146 nan 4.420 nan 0.000 0.263 102 P C -0.562 176.551 177.300 -0.312 0.000 1.168 102 P CA 0.556 63.496 63.100 -0.267 0.000 0.759 102 P CB 0.542 32.145 31.700 -0.163 0.000 0.782 103 N N 0.845 119.256 118.700 -0.481 0.000 3.344 103 N HA 0.467 5.205 4.740 -0.005 0.000 0.296 103 N C -1.551 173.819 175.510 -0.233 0.000 1.571 103 N CA -0.391 52.434 53.050 -0.374 0.000 0.844 103 N CB 1.776 39.978 38.487 -0.475 0.000 1.718 103 N HN 0.137 nan 8.380 nan 0.000 0.589 104 T N 0.908 115.458 114.554 -0.006 0.000 2.921 104 T HA 0.480 4.828 4.350 -0.005 0.000 0.297 104 T C -0.554 174.114 174.700 -0.053 0.000 1.013 104 T CA -0.495 61.629 62.100 0.041 0.000 0.990 104 T CB 1.193 70.056 68.868 -0.009 0.000 1.023 104 T HN 0.237 nan 8.240 nan 0.000 0.447 105 L N 3.443 124.441 121.223 -0.375 0.000 2.289 105 L HA 0.577 4.914 4.340 -0.005 0.000 0.285 105 L C -0.484 176.094 176.870 -0.487 0.000 1.049 105 L CA -0.823 53.599 54.840 -0.696 0.000 0.804 105 L CB 0.970 42.325 42.059 -1.173 0.000 1.195 105 L HN 0.535 nan 8.230 nan 0.000 0.428 106 I N 2.828 123.103 120.570 -0.491 0.000 2.354 106 I HA 0.213 4.381 4.170 -0.005 0.000 0.292 106 I C -0.351 175.528 176.117 -0.396 0.000 0.989 106 I CA -0.326 60.657 61.300 -0.529 0.000 1.188 106 I CB 1.858 39.310 38.000 -0.914 0.000 1.342 106 I HN 0.529 nan 8.210 nan 0.000 0.457 107 c N 7.752 126.269 118.600 -0.138 0.000 2.271 107 c HA 0.460 5.027 4.570 -0.005 0.000 0.323 107 c C -0.313 173.708 174.090 -0.115 0.000 1.245 107 c CA -0.657 55.573 56.329 -0.164 0.000 1.548 107 c CB -0.496 41.758 42.510 -0.428 0.000 2.214 107 c HN 0.625 nan 8.230 nan 0.000 0.477 108 F N 6.494 126.357 119.950 -0.146 0.000 2.411 108 F HA 0.643 5.168 4.527 -0.004 0.000 0.350 108 F C -0.392 175.388 175.800 -0.034 0.000 1.114 108 F CA -0.432 57.541 58.000 -0.044 0.000 1.135 108 F CB 1.156 40.220 39.000 0.106 0.000 1.120 108 F HN 0.360 nan 8.300 nan 0.000 0.495 109 V N 6.382 125.972 119.914 -0.540 0.000 2.349 109 V HA 0.289 4.406 4.120 -0.005 0.000 0.284 109 V C -0.579 175.166 176.094 -0.583 0.000 1.014 109 V CA -0.650 61.385 62.300 -0.441 0.000 0.826 109 V CB 1.048 32.713 31.823 -0.263 0.000 1.009 109 V HN 0.696 nan 8.190 nan 0.000 0.431 110 D N 3.271 123.350 120.400 -0.535 0.000 2.392 110 D HA 0.368 5.005 4.640 -0.005 0.000 0.246 110 D C 0.373 176.605 176.300 -0.115 0.000 1.013 110 D CA -0.496 53.301 54.000 -0.338 0.000 0.993 110 D CB 1.281 41.906 40.800 -0.292 0.000 1.219 110 D HN 0.531 nan 8.370 nan 0.000 0.538 111 N N 0.266 118.957 118.700 -0.015 0.000 2.708 111 N HA -0.183 4.554 4.740 -0.005 0.000 0.255 111 N C -1.299 174.218 175.510 0.011 0.000 1.046 111 N CA 0.358 53.417 53.050 0.016 0.000 0.715 111 N CB -1.351 37.133 38.487 -0.006 0.000 0.895 111 N HN 0.366 nan 8.380 nan 0.000 0.545 112 I N 1.225 121.851 120.570 0.092 0.000 2.321 112 I HA 0.478 4.645 4.170 -0.005 0.000 0.291 112 I C -0.296 175.994 176.117 0.288 0.000 0.998 112 I CA -0.595 60.733 61.300 0.047 0.000 1.227 112 I CB 0.624 38.717 38.000 0.154 0.000 1.368 112 I HN 0.207 nan 8.210 nan 0.000 0.466 113 F N 9.500 129.463 119.950 0.022 0.000 2.683 113 F HA 0.400 4.923 4.527 -0.007 0.000 0.333 113 F C -2.698 173.304 175.800 0.336 0.000 1.160 113 F CA -1.443 56.670 58.000 0.188 0.000 1.099 113 F CB 1.904 41.006 39.000 0.170 0.000 1.344 113 F HN 0.191 nan 8.300 nan 0.000 0.534 114 P HA 0.240 nan 4.420 nan 0.000 0.274 114 P C -2.662 174.384 177.300 -0.425 0.000 1.256 114 P CA -1.502 61.127 63.100 -0.787 0.000 0.795 114 P CB 0.403 31.759 31.700 -0.573 0.000 1.038 115 P HA 0.041 nan 4.420 nan 0.000 0.235 115 P C -0.665 175.934 177.300 -1.168 0.000 1.720 115 P CA 0.488 62.773 63.100 -1.359 0.000 1.003 115 P CB -0.439 30.140 31.700 -1.868 0.000 1.968 116 V N 3.436 122.976 119.914 -0.623 0.000 2.668 116 V HA 0.535 4.652 4.120 -0.005 0.000 0.304 116 V C -0.031 175.861 176.094 -0.337 0.000 1.071 116 V CA -0.670 61.347 62.300 -0.472 0.000 0.894 116 V CB 2.657 34.011 31.823 -0.781 0.000 1.008 116 V HN 0.240 nan 8.190 nan 0.000 0.425 117 I N 3.273 123.788 120.570 -0.091 0.000 3.021 117 I HA 0.531 4.699 4.170 -0.005 0.000 0.305 117 I C -1.836 174.216 176.117 -0.108 0.000 1.434 117 I CA -0.511 60.752 61.300 -0.062 0.000 0.969 117 I CB 2.931 41.008 38.000 0.129 0.000 1.328 117 I HN 0.633 nan 8.210 nan 0.000 0.486 118 N N 4.909 123.537 118.700 -0.120 0.000 2.483 118 N HA 0.606 5.343 4.740 -0.005 0.000 0.267 118 N C -1.566 173.858 175.510 -0.144 0.000 0.998 118 N CA -0.217 52.758 53.050 -0.125 0.000 0.918 118 N CB 1.482 39.903 38.487 -0.110 0.000 1.215 118 N HN 0.346 nan 8.380 nan 0.000 0.500 119 I N 1.800 122.264 120.570 -0.176 0.000 2.389 119 I HA 0.462 4.629 4.170 -0.005 0.000 0.288 119 I C 0.061 176.028 176.117 -0.250 0.000 0.999 119 I CA -0.571 60.578 61.300 -0.250 0.000 1.129 119 I CB 1.695 39.523 38.000 -0.287 0.000 1.288 119 I HN 0.427 nan 8.210 nan 0.000 0.444 120 T N 0.330 114.697 114.554 -0.311 0.000 2.841 120 T HA 0.611 4.959 4.350 -0.005 0.000 0.296 120 T C -1.493 173.001 174.700 -0.342 0.000 1.166 120 T CA -0.869 61.106 62.100 -0.208 0.000 1.007 120 T CB 1.578 70.407 68.868 -0.065 0.000 1.253 120 T HN 0.400 nan 8.240 nan 0.000 0.511 121 W N 0.235 121.536 121.300 0.002 0.000 2.736 121 W HA 0.751 5.409 4.660 -0.004 0.000 0.335 121 W C -0.954 175.598 176.519 0.055 0.000 1.059 121 W CA -1.030 56.332 57.345 0.028 0.000 1.226 121 W CB 1.692 31.170 29.460 0.030 0.000 1.416 121 W HN 0.535 nan 8.180 nan 0.000 0.505 122 L N 3.145 124.560 121.223 0.320 0.000 2.356 122 L HA 0.594 4.931 4.340 -0.005 0.000 0.277 122 L C -0.076 176.929 176.870 0.225 0.000 0.996 122 L CA -1.170 53.795 54.840 0.209 0.000 0.822 122 L CB 1.912 44.046 42.059 0.125 0.000 1.256 122 L HN 0.402 nan 8.230 nan 0.000 0.413 123 R N 3.567 124.140 120.500 0.123 0.000 2.295 123 R HA 0.298 4.635 4.340 -0.005 0.000 0.324 123 R C -0.073 176.159 176.300 -0.112 0.000 0.968 123 R CA -0.383 55.671 56.100 -0.076 0.000 0.837 123 R CB 0.634 30.937 30.300 0.005 0.000 1.133 123 R HN 0.688 nan 8.270 nan 0.000 0.450 124 N N 2.426 121.006 118.700 -0.199 0.000 2.708 124 N HA -0.279 4.458 4.740 -0.005 0.000 0.249 124 N C -0.204 175.282 175.510 -0.040 0.000 1.097 124 N CA 1.742 54.729 53.050 -0.106 0.000 0.710 124 N CB -1.112 37.320 38.487 -0.091 0.000 1.032 124 N HN 0.965 nan 8.380 nan 0.000 0.551 125 S N -4.220 111.472 115.700 -0.012 0.000 2.929 125 S HA -0.274 4.193 4.470 -0.005 0.000 0.271 125 S C 0.031 174.641 174.600 0.017 0.000 1.295 125 S CA 1.676 59.881 58.200 0.008 0.000 1.277 125 S CB -1.421 61.774 63.200 -0.009 0.000 1.557 125 S HN 0.594 nan 8.310 nan 0.000 0.666 126 K N 1.295 121.707 120.400 0.020 0.000 2.156 126 K HA 0.635 4.952 4.320 -0.005 0.000 0.254 126 K C 0.157 176.791 176.600 0.056 0.000 0.950 126 K CA -0.176 56.129 56.287 0.030 0.000 0.849 126 K CB 1.650 34.163 32.500 0.022 0.000 1.100 126 K HN 0.250 nan 8.250 nan 0.000 0.434 127 S N 1.311 117.047 115.700 0.059 0.000 2.552 127 S HA 0.070 4.537 4.470 -0.005 0.000 0.289 127 S C -0.385 174.273 174.600 0.097 0.000 1.304 127 S CA -0.426 57.821 58.200 0.079 0.000 1.063 127 S CB 0.179 63.415 63.200 0.059 0.000 0.848 127 S HN 0.309 nan 8.310 nan 0.000 0.499 128 V N 4.893 124.889 119.914 0.137 0.000 2.483 128 V HA 0.643 4.761 4.120 -0.005 0.000 0.297 128 V C 0.628 176.807 176.094 0.141 0.000 1.027 128 V CA -0.077 62.307 62.300 0.141 0.000 0.855 128 V CB 1.303 33.234 31.823 0.181 0.000 0.995 128 V HN 1.035 nan 8.190 nan 0.000 0.424 129 A N 3.029 125.912 122.820 0.104 0.000 2.055 129 A HA 0.275 4.592 4.320 -0.005 0.000 0.205 129 A C 0.714 178.349 177.584 0.086 0.000 1.235 129 A CA 0.107 52.201 52.037 0.096 0.000 0.822 129 A CB 0.098 19.142 19.000 0.072 0.000 0.903 129 A HN 0.698 nan 8.150 nan 0.000 0.473 130 D N -0.014 120.428 120.400 0.072 0.000 2.372 130 D HA 0.380 5.017 4.640 -0.005 0.000 0.243 130 D C 0.953 177.281 176.300 0.046 0.000 1.121 130 D CA 1.242 55.277 54.000 0.058 0.000 0.898 130 D CB 0.755 41.584 40.800 0.050 0.000 1.202 130 D HN 0.520 nan 8.370 nan 0.000 0.428 131 G N 0.658 109.482 108.800 0.039 0.000 2.198 131 G HA2 -0.229 3.729 3.960 -0.005 0.000 0.260 131 G HA3 -0.229 3.729 3.960 -0.005 0.000 0.260 131 G C 0.033 174.938 174.900 0.007 0.000 1.025 131 G CA 0.059 45.169 45.100 0.016 0.000 0.769 131 G HN 0.406 nan 8.290 nan 0.000 0.507 132 V N -0.102 119.854 119.914 0.070 0.000 2.513 132 V HA 0.796 4.913 4.120 -0.005 0.000 0.299 132 V C -0.284 175.952 176.094 0.236 0.000 1.035 132 V CA -0.894 61.481 62.300 0.124 0.000 0.889 132 V CB 1.879 33.811 31.823 0.182 0.000 0.988 132 V HN 0.452 nan 8.190 nan 0.000 0.440 133 Y N 3.541 123.936 120.300 0.159 0.000 2.544 133 Y HA 0.684 5.231 4.550 -0.004 0.000 0.342 133 Y C -0.636 175.440 175.900 0.294 0.000 1.062 133 Y CA -0.695 57.510 58.100 0.174 0.000 1.023 133 Y CB 1.991 40.521 38.460 0.116 0.000 1.308 133 Y HN 0.814 nan 8.280 nan 0.000 0.457 134 E N 1.839 121.672 120.200 -0.610 0.000 2.383 134 E HA 0.554 4.901 4.350 -0.005 0.000 0.275 134 E C -1.350 174.936 176.600 -0.523 0.000 0.918 134 E CA -1.086 55.128 56.400 -0.309 0.000 0.764 134 E CB 2.176 31.744 29.700 -0.221 0.000 1.252 134 E HN 0.633 nan 8.360 nan 0.000 0.449 135 T N -0.219 114.269 114.554 -0.110 0.000 2.824 135 T HA 0.446 4.793 4.350 -0.005 0.000 0.277 135 T C 0.488 174.989 174.700 -0.331 0.000 0.975 135 T CA -0.588 61.479 62.100 -0.055 0.000 0.966 135 T CB 1.194 70.261 68.868 0.331 0.000 1.054 135 T HN 0.417 nan 8.240 nan 0.000 0.533 136 S N -0.384 115.063 115.700 -0.422 0.000 2.625 136 S HA 0.444 4.911 4.470 -0.005 0.000 0.262 136 S C -0.351 173.893 174.600 -0.593 0.000 1.223 136 S CA -0.590 57.288 58.200 -0.538 0.000 0.993 136 S CB -0.220 62.724 63.200 -0.427 0.000 1.051 136 S HN 0.555 nan 8.310 nan 0.000 0.562 137 F N 1.134 120.862 119.950 -0.369 0.000 2.424 137 F HA 0.396 4.921 4.527 -0.003 0.000 0.356 137 F C -0.090 175.602 175.800 -0.180 0.000 1.110 137 F CA -0.326 57.525 58.000 -0.248 0.000 1.161 137 F CB 0.020 38.763 39.000 -0.428 0.000 1.115 137 F HN 0.271 nan 8.300 nan 0.000 0.507 138 F N 2.596 122.570 119.950 0.040 0.000 2.379 138 F HA 0.471 4.995 4.527 -0.005 0.000 0.332 138 F C 0.300 176.121 175.800 0.034 0.000 1.096 138 F CA -1.044 56.883 58.000 -0.122 0.000 1.105 138 F CB 0.934 39.520 39.000 -0.690 0.000 1.189 138 F HN 0.238 nan 8.300 nan 0.000 0.515 139 V N 0.758 120.796 119.914 0.208 0.000 2.834 139 V HA 0.481 4.598 4.120 -0.005 0.000 0.301 139 V C -0.353 175.728 176.094 -0.021 0.000 1.066 139 V CA -0.715 61.565 62.300 -0.033 0.000 1.052 139 V CB 0.955 32.778 31.823 -0.000 0.000 1.021 139 V HN 0.713 nan 8.190 nan 0.000 0.480 140 N N 1.868 120.475 118.700 -0.156 0.000 2.619 140 N HA 0.501 5.238 4.740 -0.005 0.000 0.294 140 N C 0.685 176.056 175.510 -0.232 0.000 1.279 140 N CA -0.833 52.167 53.050 -0.083 0.000 0.867 140 N CB 1.575 40.030 38.487 -0.054 0.000 1.329 140 N HN 0.695 nan 8.380 nan 0.000 0.557 141 R N 0.086 120.445 120.500 -0.236 0.000 2.073 141 R HA -0.064 4.273 4.340 -0.005 0.000 0.229 141 R C 0.049 175.966 176.300 -0.637 0.000 1.120 141 R CA 1.302 57.179 56.100 -0.371 0.000 0.967 141 R CB -0.046 30.119 30.300 -0.226 0.000 0.862 141 R HN 0.620 nan 8.270 nan 0.000 0.436 142 D N -1.193 118.946 120.400 -0.435 0.000 2.323 142 D HA -0.114 4.524 4.640 -0.005 0.000 0.239 142 D C -0.381 175.695 176.300 -0.373 0.000 1.129 142 D CA -0.111 53.651 54.000 -0.397 0.000 0.865 142 D CB -0.319 40.355 40.800 -0.210 0.000 0.913 142 D HN 0.239 nan 8.370 nan 0.000 0.517 143 Y N -0.764 119.403 120.300 -0.222 0.000 4.753 143 Y HA -0.330 4.217 4.550 -0.004 0.000 0.232 143 Y C 1.195 176.824 175.900 -0.451 0.000 1.029 143 Y CA 0.406 58.315 58.100 -0.317 0.000 1.996 143 Y CB -2.635 35.682 38.460 -0.237 0.000 1.602 143 Y HN 0.329 nan 8.280 nan 0.000 0.621 144 S N -0.860 114.674 115.700 -0.277 0.000 2.552 144 S HA 0.836 5.303 4.470 -0.005 0.000 0.271 144 S C -0.280 174.099 174.600 -0.368 0.000 1.168 144 S CA -0.430 57.691 58.200 -0.131 0.000 1.026 144 S CB 1.495 64.689 63.200 -0.010 0.000 1.120 144 S HN 0.114 nan 8.310 nan 0.000 0.514 145 F N -0.270 119.778 119.950 0.163 0.000 2.643 145 F HA 0.550 5.073 4.527 -0.006 0.000 0.314 145 F C 0.205 176.106 175.800 0.168 0.000 1.096 145 F CA -0.738 57.357 58.000 0.158 0.000 0.953 145 F CB 1.954 41.065 39.000 0.185 0.000 1.345 145 F HN 0.857 nan 8.300 nan 0.000 0.468 146 H N 0.210 119.506 119.070 0.378 0.000 2.895 146 H HA 0.714 5.267 4.556 -0.005 0.000 0.373 146 H C -1.879 173.594 175.328 0.242 0.000 1.174 146 H CA -1.023 55.094 56.048 0.115 0.000 1.144 146 H CB 2.893 32.618 29.762 -0.061 0.000 1.793 146 H HN 0.703 nan 8.280 nan 0.000 0.551 147 K N 2.183 122.677 120.400 0.156 0.000 2.556 147 K HA 0.490 4.807 4.320 -0.005 0.000 0.274 147 K C -2.088 174.541 176.600 0.048 0.000 0.966 147 K CA -0.744 55.596 56.287 0.089 0.000 0.865 147 K CB 2.539 34.862 32.500 -0.294 0.000 1.444 147 K HN 0.484 nan 8.250 nan 0.000 0.433 148 L N 0.990 122.264 121.223 0.085 0.000 2.401 148 L HA 0.492 4.830 4.340 -0.005 0.000 0.266 148 L C -0.544 176.190 176.870 -0.227 0.000 0.991 148 L CA -0.536 54.258 54.840 -0.076 0.000 0.818 148 L CB 2.036 44.074 42.059 -0.036 0.000 1.321 148 L HN 0.588 nan 8.230 nan 0.000 0.413 149 S N 0.875 116.387 115.700 -0.314 0.000 2.503 149 S HA 0.783 5.251 4.470 -0.005 0.000 0.301 149 S C -1.526 173.022 174.600 -0.087 0.000 1.087 149 S CA -0.336 57.820 58.200 -0.074 0.000 1.042 149 S CB 0.647 63.868 63.200 0.034 0.000 1.043 149 S HN 0.354 nan 8.310 nan 0.000 0.489 150 Y N 2.733 123.229 120.300 0.326 0.000 2.376 150 Y HA 0.655 5.202 4.550 -0.005 0.000 0.340 150 Y C -0.488 175.269 175.900 -0.239 0.000 0.965 150 Y CA -0.985 57.159 58.100 0.074 0.000 1.078 150 Y CB 1.687 40.217 38.460 0.117 0.000 1.193 150 Y HN 0.508 nan 8.280 nan 0.000 0.452 151 L N 4.113 124.973 121.223 -0.605 0.000 2.343 151 L HA 0.554 4.892 4.340 -0.005 0.000 0.278 151 L C -0.071 176.570 176.870 -0.382 0.000 0.996 151 L CA -0.451 53.883 54.840 -0.844 0.000 0.831 151 L CB 1.307 42.242 42.059 -1.872 0.000 1.232 151 L HN 0.706 nan 8.230 nan 0.000 0.413 152 T N 2.509 116.966 114.554 -0.162 0.000 2.869 152 T HA 0.699 5.046 4.350 -0.005 0.000 0.295 152 T C -0.343 174.390 174.700 0.056 0.000 0.987 152 T CA -0.210 61.865 62.100 -0.041 0.000 1.109 152 T CB 0.547 69.380 68.868 -0.057 0.000 0.932 152 T HN 0.573 nan 8.240 nan 0.000 0.518 153 F N 1.611 121.424 119.950 -0.228 0.000 2.741 153 F HA 0.716 5.241 4.527 -0.004 0.000 0.313 153 F C -1.997 173.753 175.800 -0.084 0.000 1.153 153 F CA -2.157 55.745 58.000 -0.164 0.000 0.931 153 F CB 0.834 39.634 39.000 -0.332 0.000 1.335 153 F HN 0.378 nan 8.300 nan 0.000 0.460 154 I N 2.601 123.083 120.570 -0.147 0.000 2.328 154 I HA 0.389 4.556 4.170 -0.005 0.000 0.287 154 I C -2.546 173.547 176.117 -0.040 0.000 1.012 154 I CA -2.616 58.565 61.300 -0.198 0.000 1.195 154 I CB 0.697 38.681 38.000 -0.027 0.000 1.350 154 I HN 0.365 nan 8.210 nan 0.000 0.464 155 P HA 0.161 nan 4.420 nan 0.000 0.268 155 P C -0.368 177.033 177.300 0.169 0.000 1.204 155 P CA 0.130 63.331 63.100 0.167 0.000 0.768 155 P CB 0.687 32.445 31.700 0.096 0.000 0.842 156 S N 0.712 116.554 115.700 0.237 0.000 2.588 156 S HA 0.343 4.811 4.470 -0.005 0.000 0.275 156 S C 0.473 175.155 174.600 0.137 0.000 1.130 156 S CA -0.726 57.564 58.200 0.151 0.000 0.855 156 S CB 1.464 64.748 63.200 0.139 0.000 1.116 156 S HN 0.238 nan 8.310 nan 0.000 0.472 157 D N 1.186 121.638 120.400 0.087 0.000 2.108 157 D HA -0.104 4.533 4.640 -0.005 0.000 0.190 157 D C -0.285 176.050 176.300 0.059 0.000 0.995 157 D CA 1.810 55.847 54.000 0.063 0.000 0.834 157 D CB -0.311 40.514 40.800 0.041 0.000 0.967 157 D HN 0.730 nan 8.370 nan 0.000 0.446 158 D N 1.165 121.597 120.400 0.053 0.000 2.563 158 D HA 0.320 4.957 4.640 -0.005 0.000 0.222 158 D C -1.133 175.190 176.300 0.039 0.000 1.145 158 D CA 0.040 54.063 54.000 0.038 0.000 1.001 158 D CB 0.391 41.205 40.800 0.023 0.000 1.049 158 D HN -0.023 nan 8.370 nan 0.000 0.515 159 D N 0.459 120.892 120.400 0.055 0.000 2.934 159 D HA 0.474 5.112 4.640 -0.005 0.000 0.230 159 D C -1.006 175.295 176.300 0.001 0.000 1.204 159 D CA -0.467 53.538 54.000 0.008 0.000 0.873 159 D CB 1.740 42.612 40.800 0.119 0.000 1.645 159 D HN -0.007 nan 8.370 nan 0.000 0.502 160 I N 2.538 123.023 120.570 -0.142 0.000 2.498 160 I HA 0.409 4.576 4.170 -0.005 0.000 0.290 160 I C -1.268 174.764 176.117 -0.141 0.000 1.032 160 I CA -0.506 60.818 61.300 0.040 0.000 1.073 160 I CB 1.181 39.267 38.000 0.143 0.000 1.251 160 I HN 0.284 nan 8.210 nan 0.000 0.426 161 Y N 3.676 124.134 120.300 0.262 0.000 2.462 161 Y HA 0.620 5.167 4.550 -0.005 0.000 0.346 161 Y C -0.507 175.580 175.900 0.311 0.000 0.976 161 Y CA -0.968 57.281 58.100 0.248 0.000 1.044 161 Y CB 1.800 40.352 38.460 0.153 0.000 1.230 161 Y HN 0.430 nan 8.280 nan 0.000 0.455 162 D N 0.744 121.400 120.400 0.425 0.000 2.527 162 D HA 0.308 4.945 4.640 -0.005 0.000 0.233 162 D C -1.332 175.052 176.300 0.139 0.000 1.063 162 D CA -0.408 53.760 54.000 0.280 0.000 0.880 162 D CB 2.827 43.739 40.800 0.187 0.000 1.457 162 D HN 0.550 nan 8.370 nan 0.000 0.475 163 c N 1.828 120.355 118.600 -0.121 0.000 2.264 163 c HA 0.371 4.939 4.570 -0.005 0.000 0.324 163 c C 0.060 173.948 174.090 -0.337 0.000 1.267 163 c CA -0.642 55.334 56.329 -0.587 0.000 1.618 163 c CB -0.634 41.373 42.510 -0.840 0.000 2.278 163 c HN 0.469 nan 8.230 nan 0.000 0.499 164 K N 5.509 125.724 120.400 -0.310 0.000 2.253 164 K HA 0.605 4.922 4.320 -0.005 0.000 0.277 164 K C -1.039 175.439 176.600 -0.204 0.000 1.053 164 K CA -0.330 55.848 56.287 -0.182 0.000 0.892 164 K CB 0.843 33.279 32.500 -0.108 0.000 1.102 164 K HN 0.661 nan 8.250 nan 0.000 0.469 165 V N 4.316 124.135 119.914 -0.157 0.000 2.459 165 V HA 0.310 4.427 4.120 -0.005 0.000 0.295 165 V C -0.559 175.487 176.094 -0.081 0.000 1.029 165 V CA -0.762 61.454 62.300 -0.140 0.000 0.874 165 V CB 1.557 33.294 31.823 -0.142 0.000 0.985 165 V HN 0.804 nan 8.190 nan 0.000 0.438 166 E N 2.816 122.971 120.200 -0.074 0.000 2.191 166 E HA 0.609 4.956 4.350 -0.005 0.000 0.263 166 E C -1.415 175.157 176.600 -0.047 0.000 0.881 166 E CA -0.652 55.717 56.400 -0.051 0.000 0.757 166 E CB 2.286 31.946 29.700 -0.066 0.000 1.147 166 E HN 0.788 nan 8.360 nan 0.000 0.414 167 H N 1.307 120.290 119.070 -0.145 0.000 2.996 167 H HA 0.174 4.727 4.556 -0.005 0.000 0.368 167 H C -0.163 175.113 175.328 -0.085 0.000 1.185 167 H CA -0.664 55.252 56.048 -0.220 0.000 1.160 167 H CB 0.797 30.473 29.762 -0.144 0.000 1.820 167 H HN 0.541 nan 8.280 nan 0.000 0.547 168 W N 2.272 123.321 121.300 -0.419 0.000 2.364 168 W HA -0.067 4.593 4.660 -0.000 0.000 0.281 168 W C 1.851 178.354 176.519 -0.026 0.000 1.219 168 W CA 1.549 58.768 57.345 -0.210 0.000 1.220 168 W CB -1.143 28.153 29.460 -0.273 0.000 1.127 168 W HN 0.818 nan 8.180 nan 0.000 0.556 169 G N 0.058 109.066 108.800 0.347 0.000 2.598 169 G HA2 0.063 4.020 3.960 -0.005 0.000 0.215 169 G HA3 0.063 4.020 3.960 -0.005 0.000 0.215 169 G C 0.517 175.535 174.900 0.197 0.000 1.131 169 G CA 0.049 45.348 45.100 0.333 0.000 0.785 169 G HN 0.032 nan 8.290 nan 0.000 0.539 170 L N -0.095 121.229 121.223 0.168 0.000 2.317 170 L HA 0.389 4.726 4.340 -0.005 0.000 0.281 170 L C 0.876 177.795 176.870 0.082 0.000 1.024 170 L CA -0.653 54.247 54.840 0.100 0.000 0.810 170 L CB 2.100 44.204 42.059 0.075 0.000 1.240 170 L HN 0.073 nan 8.230 nan 0.000 0.427 171 E N 0.753 120.989 120.200 0.060 0.000 2.112 171 E HA -0.074 4.274 4.350 -0.005 0.000 0.190 171 E C -0.094 176.529 176.600 0.038 0.000 0.979 171 E CA 0.861 57.290 56.400 0.049 0.000 0.814 171 E CB 0.380 30.103 29.700 0.038 0.000 0.762 171 E HN 0.430 nan 8.360 nan 0.000 0.460 172 E N 0.096 120.315 120.200 0.032 0.000 2.272 172 E HA 0.249 4.596 4.350 -0.005 0.000 0.269 172 E C -2.746 173.863 176.600 0.016 0.000 0.877 172 E CA -2.740 53.672 56.400 0.021 0.000 0.755 172 E CB 1.524 31.234 29.700 0.016 0.000 1.192 172 E HN -0.246 nan 8.360 nan 0.000 0.422 173 P HA -0.019 nan 4.420 nan 0.000 0.258 173 P C -0.823 176.470 177.300 -0.012 0.000 1.187 173 P CA 0.032 63.128 63.100 -0.006 0.000 0.767 173 P CB 0.301 31.993 31.700 -0.014 0.000 0.770 174 V N 5.581 125.484 119.914 -0.018 0.000 2.637 174 V HA 0.061 4.178 4.120 -0.005 0.000 0.296 174 V C 0.679 176.753 176.094 -0.033 0.000 1.046 174 V CA 0.192 62.480 62.300 -0.020 0.000 1.066 174 V CB 0.318 32.126 31.823 -0.025 0.000 0.968 174 V HN 0.390 nan 8.190 nan 0.000 0.483 175 L N 5.702 126.918 121.223 -0.011 0.000 2.342 175 L HA 0.486 4.823 4.340 -0.005 0.000 0.276 175 L C -0.239 176.652 176.870 0.034 0.000 0.997 175 L CA -0.686 54.153 54.840 -0.001 0.000 0.838 175 L CB 1.556 43.627 42.059 0.020 0.000 1.224 175 L HN 0.504 nan 8.230 nan 0.000 0.416 176 K N 2.742 123.153 120.400 0.017 0.000 2.281 176 K HA 0.288 4.605 4.320 -0.005 0.000 0.272 176 K C -0.578 176.113 176.600 0.151 0.000 1.048 176 K CA -0.590 55.739 56.287 0.070 0.000 0.898 176 K CB 1.149 33.661 32.500 0.021 0.000 1.128 176 K HN 0.441 nan 8.250 nan 0.000 0.460 177 H N 1.227 120.366 119.070 0.115 0.000 2.482 177 H HA 0.464 5.018 4.556 -0.005 0.000 0.344 177 H C -1.258 174.238 175.328 0.279 0.000 1.151 177 H CA -0.252 55.897 56.048 0.169 0.000 1.300 177 H CB 0.880 30.701 29.762 0.099 0.000 1.494 177 H HN 0.638 nan 8.280 nan 0.000 0.542 178 W N 3.769 124.633 121.300 -0.727 0.000 3.296 178 W HA 0.368 5.025 4.660 -0.005 0.000 0.314 178 W C -1.796 174.490 176.519 -0.388 0.000 1.238 178 W CA -0.515 56.534 57.345 -0.492 0.000 1.193 178 W CB 1.418 30.796 29.460 -0.137 0.000 1.383 178 W HN 0.850 nan 8.180 nan 0.000 0.545 179 E N 3.578 123.116 120.200 -1.103 0.000 2.390 179 E HA 0.326 4.674 4.350 -0.005 0.000 0.280 179 E C -2.721 173.138 176.600 -1.236 0.000 0.992 179 E CA -2.175 53.773 56.400 -0.754 0.000 0.790 179 E CB 2.105 31.652 29.700 -0.255 0.000 1.248 179 E HN 0.134 nan 8.360 nan 0.000 0.447 180 P HA -0.035 nan 4.420 nan 0.000 0.263 180 P C -0.558 176.616 177.300 -0.211 0.000 1.276 180 P CA 0.524 63.453 63.100 -0.286 0.000 0.986 180 P CB 0.500 32.255 31.700 0.092 0.000 1.105 181 E N 0.000 120.045 120.200 -0.259 0.000 2.725 181 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 181 E CA 0.000 56.315 56.400 -0.141 0.000 0.976 181 E CB 0.000 29.609 29.700 -0.152 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440