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 1vp0_1_W DATA FIRST_RESID 1 DATA SEQUENCE MELTAKPRTP KQKLDESMIA AVAYNKENNV SFALDRKAFD RAFRQQSTTG DATA SEQUENCE LFDITVEGGE TFPALVKAVQ MDKRKRAPIH VDFYMVTYGE PVEVSVPVHT DATA SEQUENCE TGRSQGEVQG GLVDIVVHNL QIVAPGPRRI PQELVVDVTK MNIGDHITAG DATA SEQUENCE DIKLPEGCTL AADPELTVVS VLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 E N 0.460 120.658 120.200 -0.003 0.000 2.672 2 E HA 0.570 4.920 4.350 -0.000 0.000 0.235 2 E C -0.434 176.143 176.600 -0.039 0.000 0.906 2 E CA -0.573 55.814 56.400 -0.022 0.000 0.973 2 E CB 1.912 31.603 29.700 -0.015 0.000 1.478 2 E HN 0.105 nan 8.360 nan 0.000 0.430 3 L N -0.680 120.492 121.223 -0.084 0.000 3.944 3 L HA 0.078 4.418 4.340 -0.000 0.000 0.198 3 L C 0.758 177.516 176.870 -0.186 0.000 1.162 3 L CA 1.768 56.501 54.840 -0.178 0.000 1.054 3 L CB -0.860 41.008 42.059 -0.317 0.000 1.673 3 L HN 1.102 nan 8.230 nan 0.000 0.737 4 T N 0.088 114.503 114.554 -0.231 0.000 1.611 4 T HA -0.145 4.205 4.350 -0.000 0.000 0.771 4 T C 0.527 175.204 174.700 -0.038 0.000 0.998 4 T CA 1.438 63.469 62.100 -0.115 0.000 4.060 4 T CB -1.872 66.978 68.868 -0.031 0.000 2.308 4 T HN 2.365 nan 8.240 nan 0.000 0.396 5 A N 0.204 123.077 122.820 0.089 0.000 3.938 5 A HA 0.310 4.630 4.320 -0.000 0.000 0.617 5 A C 0.570 178.361 177.584 0.345 0.000 0.745 5 A CA 2.199 54.346 52.037 0.183 0.000 0.311 5 A CB -1.825 17.286 19.000 0.185 0.000 3.551 5 A HN 2.554 nan 8.150 nan 0.000 0.519 6 K N -1.011 119.519 120.400 0.217 0.000 3.152 6 K HA 0.322 4.642 4.320 -0.000 0.000 0.247 6 K C -2.471 174.131 176.600 0.003 0.000 2.313 6 K CA 0.660 57.014 56.287 0.112 0.000 1.484 6 K CB -0.539 32.011 32.500 0.084 0.000 2.590 6 K HN 0.730 nan 8.250 nan 0.000 0.508 7 P HA -0.174 nan 4.420 nan 0.000 0.202 7 P C -0.850 176.426 177.300 -0.040 0.000 0.963 7 P CA 0.934 64.027 63.100 -0.011 0.000 0.900 7 P CB -0.068 31.635 31.700 0.005 0.000 0.954 8 R N 0.624 121.095 120.500 -0.049 0.000 2.343 8 R HA 0.025 4.365 4.340 -0.000 0.000 0.202 8 R C 1.036 177.308 176.300 -0.046 0.000 1.023 8 R CA 0.736 56.798 56.100 -0.063 0.000 1.084 8 R CB -0.328 29.937 30.300 -0.057 0.000 0.956 8 R HN 0.540 nan 8.270 nan 0.000 0.478 9 T N -3.681 110.853 114.554 -0.034 0.000 2.916 9 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 9 T C -2.645 172.042 174.700 -0.021 0.000 1.055 9 T CA -2.231 59.853 62.100 -0.025 0.000 1.009 9 T CB 2.670 71.528 68.868 -0.017 0.000 1.118 9 T HN -0.295 nan 8.240 nan 0.000 0.497 10 P HA 0.204 nan 4.420 nan 0.000 0.259 10 P C 0.867 178.163 177.300 -0.006 0.000 1.480 10 P CA -0.089 63.004 63.100 -0.012 0.000 0.842 10 P CB 0.050 31.744 31.700 -0.009 0.000 1.513 11 K N 0.109 120.505 120.400 -0.006 0.000 1.974 11 K HA -0.082 4.238 4.320 -0.000 0.000 0.211 11 K C 1.231 177.829 176.600 -0.002 0.000 1.039 11 K CA 1.026 57.310 56.287 -0.004 0.000 0.947 11 K CB -0.579 31.918 32.500 -0.004 0.000 0.735 11 K HN 0.238 nan 8.250 nan 0.000 0.441 12 Q N 1.348 121.147 119.800 -0.001 0.000 3.181 12 Q HA 0.027 4.367 4.340 -0.000 0.000 0.293 12 Q C -0.234 175.768 176.000 0.004 0.000 1.406 12 Q CA 0.260 56.063 55.803 0.001 0.000 1.026 12 Q CB -0.005 28.735 28.738 0.004 0.000 1.630 12 Q HN 0.154 nan 8.270 nan 0.000 0.553 13 K N 1.001 121.403 120.400 0.004 0.000 2.596 13 K HA 0.172 4.492 4.320 -0.000 0.000 0.202 13 K C -0.668 175.940 176.600 0.013 0.000 1.638 13 K CA -0.203 56.091 56.287 0.012 0.000 1.022 13 K CB 1.233 33.737 32.500 0.006 0.000 1.382 13 K HN 0.259 nan 8.250 nan 0.000 0.622 14 L N 1.986 123.212 121.223 0.006 0.000 2.527 14 L HA 0.362 4.702 4.340 -0.000 0.000 0.261 14 L C -1.460 175.410 176.870 -0.001 0.000 1.534 14 L CA 0.165 55.008 54.840 0.005 0.000 0.757 14 L CB 0.857 42.920 42.059 0.005 0.000 0.999 14 L HN 0.034 nan 8.230 nan 0.000 0.517 15 D N 1.209 121.606 120.400 -0.005 0.000 2.411 15 D HA 0.181 4.821 4.640 -0.000 0.000 0.239 15 D C 0.718 177.009 176.300 -0.016 0.000 1.307 15 D CA 0.026 54.021 54.000 -0.009 0.000 0.930 15 D CB 1.995 42.790 40.800 -0.009 0.000 1.395 15 D HN 0.159 nan 8.370 nan 0.000 0.536 16 E N 0.490 120.681 120.200 -0.015 0.000 3.221 16 E HA -0.230 4.120 4.350 -0.000 0.000 0.410 16 E C -0.512 176.069 176.600 -0.031 0.000 1.531 16 E CA 1.134 57.522 56.400 -0.020 0.000 1.285 16 E CB -1.002 28.685 29.700 -0.023 0.000 1.542 16 E HN 0.335 nan 8.360 nan 0.000 0.482 17 S N 1.858 117.529 115.700 -0.047 0.000 2.410 17 S HA 0.564 5.034 4.470 -0.000 0.000 0.304 17 S C 0.443 174.982 174.600 -0.101 0.000 1.095 17 S CA 0.209 58.362 58.200 -0.078 0.000 1.089 17 S CB 0.698 63.841 63.200 -0.095 0.000 0.968 17 S HN 0.420 nan 8.310 nan 0.000 0.480 18 M N 2.646 122.186 119.600 -0.099 0.000 3.069 18 M HA 0.502 4.982 4.480 -0.000 0.000 0.481 18 M C -1.427 174.848 176.300 -0.043 0.000 1.910 18 M CA -0.429 54.815 55.300 -0.095 0.000 0.829 18 M CB 0.032 32.604 32.600 -0.047 0.000 3.388 18 M HN 0.507 nan 8.290 nan 0.000 0.512 19 I N -0.918 119.660 120.570 0.014 0.000 2.586 19 I HA 0.832 5.002 4.170 -0.000 0.000 0.305 19 I C 0.515 176.698 176.117 0.110 0.000 0.683 19 I CA 2.422 63.773 61.300 0.084 0.000 2.888 19 I CB 0.757 38.842 38.000 0.142 0.000 1.592 19 I HN 1.214 nan 8.210 nan 0.000 0.512 20 A N 0.535 123.435 122.820 0.134 0.000 3.134 20 A HA 0.707 5.027 4.320 -0.000 0.000 0.200 20 A C 0.749 178.333 177.584 0.001 0.000 1.506 20 A CA 1.070 53.127 52.037 0.033 0.000 1.391 20 A CB -1.123 17.864 19.000 -0.022 0.000 1.156 20 A HN 2.187 nan 8.150 nan 0.000 0.432 21 A N -1.627 121.272 122.820 0.131 0.000 2.435 21 A HA 0.283 4.603 4.320 -0.000 0.000 0.686 21 A C -0.008 177.578 177.584 0.003 0.000 0.139 21 A CA 0.830 52.982 52.037 0.190 0.000 0.032 21 A CB -1.486 17.663 19.000 0.248 0.000 3.974 21 A HN 2.206 nan 8.150 nan 0.000 0.548 22 V N 1.891 121.927 119.914 0.203 0.000 2.925 22 V HA 0.974 5.094 4.120 -0.000 0.000 0.311 22 V C 0.121 176.358 176.094 0.239 0.000 1.104 22 V CA 0.474 62.856 62.300 0.136 0.000 0.954 22 V CB 1.925 33.865 31.823 0.196 0.000 1.022 22 V HN 2.764 nan 8.190 nan 0.000 0.427 23 A N 4.584 127.438 122.820 0.057 0.000 2.547 23 A HA 0.832 5.152 4.320 -0.000 0.000 0.297 23 A C -1.591 175.862 177.584 -0.219 0.000 1.056 23 A CA -0.221 51.853 52.037 0.061 0.000 0.688 23 A CB 1.499 20.572 19.000 0.122 0.000 1.282 23 A HN 1.021 nan 8.150 nan 0.000 0.400 24 Y N 1.071 121.421 120.300 0.083 0.000 2.830 24 Y HA 0.158 4.708 4.550 -0.000 0.000 0.248 24 Y C 0.672 176.586 175.900 0.023 0.000 1.119 24 Y CA -0.668 57.494 58.100 0.104 0.000 1.164 24 Y CB 0.285 38.858 38.460 0.187 0.000 1.237 24 Y HN 0.835 nan 8.280 nan 0.000 0.598 25 N N 0.953 119.578 118.700 -0.125 0.000 2.237 25 N HA -0.064 4.676 4.740 -0.000 0.000 0.222 25 N C 0.103 175.421 175.510 -0.321 0.000 1.311 25 N CA -0.130 52.622 53.050 -0.497 0.000 0.880 25 N CB 0.421 38.515 38.487 -0.655 0.000 1.106 25 N HN 0.023 nan 8.380 nan 0.000 0.435 26 K N 1.940 122.106 120.400 -0.390 0.000 2.367 26 K HA -0.145 4.175 4.320 -0.000 0.000 0.275 26 K C -0.744 175.818 176.600 -0.064 0.000 1.125 26 K CA 0.582 56.773 56.287 -0.161 0.000 1.133 26 K CB -0.652 31.771 32.500 -0.128 0.000 0.875 26 K HN 0.495 nan 8.250 nan 0.000 0.467 27 E N 2.213 122.406 120.200 -0.013 0.000 2.246 27 E HA -0.309 4.041 4.350 -0.000 0.000 0.211 27 E C -1.044 175.561 176.600 0.009 0.000 1.278 27 E CA 0.740 57.148 56.400 0.013 0.000 0.694 27 E CB -1.416 28.301 29.700 0.027 0.000 1.166 27 E HN 0.732 nan 8.360 nan 0.000 0.370 28 N N 0.506 119.194 118.700 -0.020 0.000 3.111 28 N HA 0.121 4.861 4.740 -0.000 0.000 0.200 28 N C -0.734 174.713 175.510 -0.105 0.000 1.464 28 N CA -0.072 52.963 53.050 -0.025 0.000 0.758 28 N CB 0.474 38.959 38.487 -0.003 0.000 1.548 28 N HN 0.280 nan 8.380 nan 0.000 0.595 29 N N 0.995 119.588 118.700 -0.180 0.000 1.827 29 N HA 0.428 5.168 4.740 -0.000 0.000 0.242 29 N C -0.584 174.654 175.510 -0.453 0.000 1.168 29 N CA 0.525 53.318 53.050 -0.428 0.000 0.976 29 N CB 0.269 38.532 38.487 -0.372 0.000 1.324 29 N HN 0.021 nan 8.380 nan 0.000 0.418 30 V N -0.438 119.213 119.914 -0.439 0.000 3.780 30 V HA -0.232 3.888 4.120 -0.000 0.000 0.538 30 V C -0.509 175.277 176.094 -0.514 0.000 0.682 30 V CA 0.672 62.686 62.300 -0.476 0.000 2.101 30 V CB -1.005 30.439 31.823 -0.632 0.000 2.498 30 V HN 0.646 nan 8.190 nan 0.000 0.519 31 S N 1.083 116.500 115.700 -0.471 0.000 2.653 31 S HA 0.714 5.184 4.470 -0.000 0.000 0.272 31 S C -0.273 174.166 174.600 -0.269 0.000 1.221 31 S CA -0.647 57.367 58.200 -0.311 0.000 1.149 31 S CB 0.098 63.181 63.200 -0.195 0.000 1.029 31 S HN 0.551 nan 8.310 nan 0.000 0.481 32 F N 2.974 122.923 119.950 -0.003 0.000 2.119 32 F HA 0.691 5.218 4.527 -0.000 0.000 0.187 32 F C 1.724 177.537 175.800 0.021 0.000 0.689 32 F CA 0.820 58.832 58.000 0.020 0.000 1.117 32 F CB -0.334 38.696 39.000 0.050 0.000 2.200 32 F HN 0.651 nan 8.300 nan 0.000 0.659 33 A N -1.695 121.307 122.820 0.303 0.000 1.950 33 A HA 0.532 4.852 4.320 -0.000 0.000 0.132 33 A C -0.737 176.930 177.584 0.138 0.000 1.544 33 A CA 0.053 52.188 52.037 0.163 0.000 2.723 33 A CB -0.245 18.817 19.000 0.104 0.000 2.842 33 A HN 0.539 nan 8.150 nan 0.000 1.249 34 L N -0.013 121.259 121.223 0.081 0.000 0.584 34 L HA -0.143 4.197 4.340 -0.000 0.000 0.356 34 L C -0.759 176.013 176.870 -0.164 0.000 0.987 34 L CA 0.013 54.880 54.840 0.044 0.000 1.223 34 L CB -0.690 41.509 42.059 0.234 0.000 0.010 34 L HN 0.806 nan 8.230 nan 0.000 0.091 35 D N 0.700 120.883 120.400 -0.363 0.000 2.132 35 D HA 0.299 4.939 4.640 -0.000 0.000 0.265 35 D C 0.554 176.113 176.300 -1.235 0.000 1.194 35 D CA 0.111 53.755 54.000 -0.593 0.000 0.988 35 D CB 0.177 40.714 40.800 -0.438 0.000 1.167 35 D HN 0.489 nan 8.370 nan 0.000 0.517 36 R N -0.081 119.775 120.500 -1.073 0.000 3.021 36 R HA 0.073 4.413 4.340 -0.000 0.000 0.206 36 R C -0.058 176.079 176.300 -0.272 0.000 1.593 36 R CA -0.170 55.422 56.100 -0.848 0.000 1.243 36 R CB 0.271 30.383 30.300 -0.314 0.000 1.573 36 R HN 0.317 nan 8.270 nan 0.000 0.640 37 K N 0.650 121.014 120.400 -0.060 0.000 2.786 37 K HA 0.355 4.675 4.320 -0.000 0.000 0.224 37 K C 0.562 177.321 176.600 0.265 0.000 1.089 37 K CA 0.694 57.058 56.287 0.128 0.000 1.162 37 K CB 0.303 32.888 32.500 0.142 0.000 1.585 37 K HN 0.241 nan 8.250 nan 0.000 0.466 38 A N 1.364 124.393 122.820 0.348 0.000 3.019 38 A HA 0.279 4.599 4.320 -0.000 0.000 0.262 38 A C -0.896 176.785 177.584 0.161 0.000 1.509 38 A CA -0.273 51.875 52.037 0.185 0.000 1.159 38 A CB -0.808 18.240 19.000 0.079 0.000 1.042 38 A HN 0.311 nan 8.150 nan 0.000 0.641 39 F N 0.555 120.506 119.950 0.001 0.000 2.387 39 F HA 0.385 4.912 4.527 -0.000 0.000 0.332 39 F C 0.435 176.241 175.800 0.011 0.000 1.174 39 F CA -0.696 57.303 58.000 -0.001 0.000 1.257 39 F CB 0.747 39.743 39.000 -0.005 0.000 1.569 39 F HN 0.344 nan 8.300 nan 0.000 0.554 40 D N 0.408 120.868 120.400 0.100 0.000 4.559 40 D HA 0.009 4.649 4.640 -0.000 0.000 0.212 40 D C 0.624 176.957 176.300 0.055 0.000 1.399 40 D CA 0.092 54.144 54.000 0.087 0.000 0.822 40 D CB -0.116 40.741 40.800 0.096 0.000 1.402 40 D HN 0.227 nan 8.370 nan 0.000 0.901 41 R N -0.051 120.458 120.500 0.016 0.000 2.552 41 R HA 0.601 4.941 4.340 -0.000 0.000 0.314 41 R C 1.080 177.395 176.300 0.025 0.000 1.041 41 R CA 0.630 56.733 56.100 0.005 0.000 1.076 41 R CB 0.155 30.434 30.300 -0.036 0.000 1.290 41 R HN 0.164 nan 8.270 nan 0.000 0.563 42 A N 0.135 122.992 122.820 0.062 0.000 2.260 42 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 42 A C 0.099 177.777 177.584 0.157 0.000 1.588 42 A CA 0.207 52.309 52.037 0.110 0.000 0.600 42 A CB -0.558 18.520 19.000 0.129 0.000 1.142 42 A HN 0.304 nan 8.150 nan 0.000 0.494 43 F N 1.277 121.248 119.950 0.035 0.000 2.613 43 F HA 0.342 4.869 4.527 -0.000 0.000 0.341 43 F C 1.263 177.084 175.800 0.036 0.000 1.288 43 F CA 0.236 58.259 58.000 0.039 0.000 1.103 43 F CB -0.129 38.896 39.000 0.041 0.000 1.423 43 F HN 0.309 nan 8.300 nan 0.000 0.651 44 R N 1.623 122.029 120.500 -0.157 0.000 4.897 44 R HA 0.123 4.463 4.340 -0.000 0.000 0.090 44 R C -0.635 175.555 176.300 -0.184 0.000 0.661 44 R CA -0.204 55.814 56.100 -0.137 0.000 1.205 44 R CB 0.536 30.815 30.300 -0.034 0.000 1.492 44 R HN 0.421 nan 8.270 nan 0.000 0.398 45 Q N 0.571 120.303 119.800 -0.113 0.000 3.405 45 Q HA 0.079 4.419 4.340 -0.000 0.000 0.184 45 Q C -1.565 174.413 176.000 -0.036 0.000 0.784 45 Q CA 0.159 55.905 55.803 -0.095 0.000 0.963 45 Q CB 1.008 29.698 28.738 -0.080 0.000 1.539 45 Q HN 0.249 nan 8.270 nan 0.000 0.486 46 Q N -0.016 119.769 119.800 -0.025 0.000 1.256 46 Q HA 0.063 4.403 4.340 -0.000 0.000 0.123 46 Q C -1.080 174.940 176.000 0.034 0.000 0.737 46 Q CA 0.539 56.348 55.803 0.010 0.000 0.597 46 Q CB 0.120 28.882 28.738 0.039 0.000 1.080 46 Q HN 0.368 nan 8.270 nan 0.000 0.317 47 S N 0.623 116.344 115.700 0.036 0.000 3.355 47 S HA 0.196 4.666 4.470 -0.000 0.000 0.293 47 S C 0.456 175.101 174.600 0.074 0.000 1.197 47 S CA 1.327 59.589 58.200 0.102 0.000 1.117 47 S CB -0.749 62.543 63.200 0.154 0.000 1.587 47 S HN 0.470 nan 8.310 nan 0.000 0.536 48 T N 1.629 116.224 114.554 0.069 0.000 8.985 48 T HA -0.200 4.150 4.350 -0.000 0.000 0.339 48 T C 0.523 175.221 174.700 -0.003 0.000 1.929 48 T CA 1.972 64.095 62.100 0.039 0.000 2.929 48 T CB -2.009 66.882 68.868 0.040 0.000 2.454 48 T HN 0.687 nan 8.240 nan 0.000 1.140 49 T N 2.828 117.376 114.554 -0.011 0.000 2.771 49 T HA 0.455 4.805 4.350 -0.000 0.000 0.277 49 T C 0.947 175.593 174.700 -0.091 0.000 0.919 49 T CA 0.701 62.774 62.100 -0.045 0.000 1.163 49 T CB 0.128 68.968 68.868 -0.045 0.000 0.876 49 T HN 1.255 nan 8.240 nan 0.000 0.545 50 G N 2.617 111.344 108.800 -0.122 0.000 2.781 50 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.683 50 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.683 50 G C -0.742 174.025 174.900 -0.222 0.000 1.390 50 G CA -0.541 44.424 45.100 -0.226 0.000 0.850 50 G HN 1.329 nan 8.290 nan 0.000 0.557 51 L N -3.067 117.967 121.223 -0.314 0.000 2.666 51 L HA 0.674 5.014 4.340 -0.000 0.000 0.258 51 L C 0.012 176.774 176.870 -0.181 0.000 0.991 51 L CA -1.266 53.472 54.840 -0.169 0.000 0.916 51 L CB 0.387 42.415 42.059 -0.051 0.000 1.199 51 L HN 0.449 nan 8.230 nan 0.000 0.439 52 F N 1.703 121.678 119.950 0.041 0.000 2.192 52 F HA 0.412 4.939 4.527 -0.000 0.000 0.187 52 F C 1.385 177.212 175.800 0.045 0.000 0.671 52 F CA 0.531 58.549 58.000 0.029 0.000 1.101 52 F CB 0.086 39.092 39.000 0.010 0.000 2.219 52 F HN 0.752 nan 8.300 nan 0.000 0.677 53 D N -1.778 118.798 120.400 0.294 0.000 2.989 53 D HA 0.355 4.995 4.640 -0.000 0.000 0.284 53 D C -0.123 176.249 176.300 0.120 0.000 1.212 53 D CA -0.170 53.928 54.000 0.165 0.000 1.055 53 D CB 1.836 42.699 40.800 0.104 0.000 1.351 53 D HN 0.374 nan 8.370 nan 0.000 0.611 54 I N -1.917 118.696 120.570 0.071 0.000 5.362 54 I HA 0.023 4.193 4.170 -0.000 0.000 0.359 54 I C -0.859 175.257 176.117 -0.003 0.000 1.172 54 I CA 0.711 62.031 61.300 0.035 0.000 1.577 54 I CB 0.482 38.523 38.000 0.067 0.000 1.845 54 I HN 0.577 nan 8.210 nan 0.000 0.632 55 T N 1.267 115.816 114.554 -0.008 0.000 3.102 55 T HA -0.088 4.262 4.350 -0.000 0.000 0.447 55 T C -0.038 174.634 174.700 -0.046 0.000 0.772 55 T CA 0.691 62.772 62.100 -0.032 0.000 2.328 55 T CB -1.758 67.091 68.868 -0.032 0.000 1.672 55 T HN 0.156 nan 8.240 nan 0.000 0.625 56 V N 1.891 121.773 119.914 -0.053 0.000 2.881 56 V HA 0.175 4.295 4.120 -0.000 0.000 0.303 56 V C 1.277 177.321 176.094 -0.084 0.000 1.070 56 V CA -0.529 61.712 62.300 -0.099 0.000 1.074 56 V CB 1.433 33.200 31.823 -0.093 0.000 1.012 56 V HN 0.764 nan 8.190 nan 0.000 0.482 57 E N 2.177 122.311 120.200 -0.110 0.000 2.175 57 E HA 0.271 4.621 4.350 -0.000 0.000 0.247 57 E C 0.962 177.550 176.600 -0.019 0.000 1.259 57 E CA 0.864 57.230 56.400 -0.057 0.000 0.969 57 E CB -0.723 28.947 29.700 -0.050 0.000 1.051 57 E HN 0.933 nan 8.360 nan 0.000 0.448 58 G N 2.779 111.569 108.800 -0.016 0.000 2.261 58 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.228 58 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.228 58 G C 0.279 175.173 174.900 -0.010 0.000 2.090 58 G CA -0.398 44.701 45.100 -0.001 0.000 1.588 58 G HN 0.827 nan 8.290 nan 0.000 0.520 59 G N -0.466 108.331 108.800 -0.004 0.000 2.569 59 G HA2 0.772 4.732 3.960 -0.000 0.000 0.300 59 G HA3 0.772 4.732 3.960 -0.000 0.000 0.300 59 G C -0.270 174.585 174.900 -0.076 0.000 1.269 59 G CA 1.045 46.129 45.100 -0.028 0.000 0.959 59 G HN 1.310 nan 8.290 nan 0.000 0.478 60 E N -1.761 118.353 120.200 -0.143 0.000 8.077 60 E HA -0.133 4.217 4.350 -0.000 0.000 0.162 60 E C -0.449 175.942 176.600 -0.349 0.000 1.458 60 E CA 1.165 57.373 56.400 -0.321 0.000 2.527 60 E CB -0.852 28.514 29.700 -0.556 0.000 1.500 60 E HN 0.683 nan 8.360 nan 0.000 0.455 61 T N 0.580 114.790 114.554 -0.573 0.000 3.842 61 T HA 0.506 4.856 4.350 -0.000 0.000 0.336 61 T C -1.447 172.995 174.700 -0.430 0.000 0.900 61 T CA -0.619 61.270 62.100 -0.351 0.000 1.022 61 T CB 0.087 68.852 68.868 -0.172 0.000 1.068 61 T HN 0.304 nan 8.240 nan 0.000 0.464 62 F N 3.370 123.352 119.950 0.053 0.000 2.427 62 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 62 F C -1.617 174.235 175.800 0.088 0.000 1.125 62 F CA -2.269 55.764 58.000 0.055 0.000 0.989 62 F CB 1.362 40.394 39.000 0.054 0.000 1.165 62 F HN 0.304 nan 8.300 nan 0.000 0.442 63 P HA -0.048 nan 4.420 nan 0.000 0.210 63 P C 0.116 177.543 177.300 0.211 0.000 1.189 63 P CA 1.814 65.021 63.100 0.179 0.000 0.920 63 P CB -0.044 31.721 31.700 0.108 0.000 0.782 64 A N -2.933 119.976 122.820 0.148 0.000 6.848 64 A HA -0.125 4.195 4.320 -0.000 0.000 0.247 64 A C 0.010 177.684 177.584 0.150 0.000 2.199 64 A CA 0.465 52.562 52.037 0.098 0.000 0.681 64 A CB -1.544 17.480 19.000 0.039 0.000 1.069 64 A HN 0.127 nan 8.150 nan 0.000 0.381 65 L N -1.825 119.490 121.223 0.153 0.000 2.876 65 L HA 0.605 4.945 4.340 -0.000 0.000 0.227 65 L C 2.180 179.246 176.870 0.328 0.000 2.036 65 L CA 0.685 55.632 54.840 0.178 0.000 2.532 65 L CB -0.047 42.064 42.059 0.086 0.000 2.567 65 L HN 1.441 nan 8.230 nan 0.000 0.601 66 V N -2.340 117.728 119.914 0.258 0.000 3.379 66 V HA 0.285 4.405 4.120 -0.000 0.000 0.249 66 V C 0.732 177.014 176.094 0.313 0.000 1.184 66 V CA 0.309 62.784 62.300 0.292 0.000 1.106 66 V CB -0.130 31.808 31.823 0.193 0.000 0.826 66 V HN 0.816 nan 8.190 nan 0.000 0.465 67 K N 1.031 121.598 120.400 0.278 0.000 4.868 67 K HA -0.104 4.216 4.320 -0.000 0.000 0.324 67 K C 0.339 177.050 176.600 0.186 0.000 0.971 67 K CA 0.320 56.782 56.287 0.292 0.000 1.034 67 K CB -1.496 31.187 32.500 0.305 0.000 1.672 67 K HN 2.133 nan 8.250 nan 0.000 0.426 68 A N 0.026 122.938 122.820 0.153 0.000 6.182 68 A HA -0.207 4.113 4.320 -0.000 0.000 0.285 68 A C 0.018 177.647 177.584 0.074 0.000 1.979 68 A CA 0.903 52.995 52.037 0.093 0.000 0.740 68 A CB -0.808 18.224 19.000 0.053 0.000 1.172 68 A HN 1.156 nan 8.150 nan 0.000 0.388 69 V N -1.676 118.236 119.914 -0.003 0.000 3.158 69 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 69 V C 0.828 176.885 176.094 -0.062 0.000 1.181 69 V CA 0.350 62.634 62.300 -0.027 0.000 1.054 69 V CB 1.742 33.489 31.823 -0.126 0.000 1.085 69 V HN 1.313 nan 8.190 nan 0.000 0.446 70 Q N -0.335 119.432 119.800 -0.055 0.000 1.786 70 Q HA 0.109 4.449 4.340 -0.000 0.000 0.175 70 Q C 0.808 176.782 176.000 -0.043 0.000 0.661 70 Q CA 0.485 56.252 55.803 -0.060 0.000 0.747 70 Q CB 0.400 29.106 28.738 -0.054 0.000 1.206 70 Q HN 0.732 nan 8.270 nan 0.000 0.386 71 M N 1.344 120.934 119.600 -0.018 0.000 7.319 71 M HA -0.243 4.237 4.480 -0.000 0.000 0.313 71 M C -1.067 175.230 176.300 -0.005 0.000 0.480 71 M CA 2.611 57.911 55.300 0.001 0.000 1.311 71 M CB -1.216 31.385 32.600 0.001 0.000 0.421 71 M HN 0.488 nan 8.290 nan 0.000 0.852 72 D N 0.681 121.079 120.400 -0.003 0.000 2.819 72 D HA 0.313 4.953 4.640 -0.000 0.000 0.232 72 D C -1.359 174.936 176.300 -0.008 0.000 1.160 72 D CA -0.450 53.549 54.000 -0.003 0.000 0.858 72 D CB 1.349 42.153 40.800 0.007 0.000 1.610 72 D HN 0.655 nan 8.370 nan 0.000 0.481 73 K N 3.491 123.885 120.400 -0.009 0.000 2.416 73 K HA 0.029 4.349 4.320 -0.000 0.000 0.283 73 K C 1.004 177.599 176.600 -0.007 0.000 1.037 73 K CA -0.078 56.202 56.287 -0.012 0.000 0.995 73 K CB 0.690 33.183 32.500 -0.011 0.000 0.938 73 K HN 0.552 nan 8.250 nan 0.000 0.475 74 R N 1.595 122.090 120.500 -0.009 0.000 1.207 74 R HA -0.224 4.116 4.340 -0.000 0.000 0.017 74 R C 0.256 176.555 176.300 -0.001 0.000 0.961 74 R CA 2.230 58.327 56.100 -0.005 0.000 1.977 74 R CB -1.322 28.976 30.300 -0.004 0.000 0.138 74 R HN 0.844 nan 8.270 nan 0.000 0.729 75 K N 0.827 121.228 120.400 0.001 0.000 2.867 75 K HA 0.018 4.338 4.320 -0.000 0.000 0.318 75 K C 1.306 177.911 176.600 0.007 0.000 1.081 75 K CA 1.432 57.722 56.287 0.005 0.000 1.275 75 K CB -0.232 32.272 32.500 0.006 0.000 1.472 75 K HN 0.682 nan 8.250 nan 0.000 0.514 76 R N -1.328 119.178 120.500 0.011 0.000 2.471 76 R HA 0.347 4.687 4.340 -0.000 0.000 0.367 76 R C -0.666 175.645 176.300 0.019 0.000 0.799 76 R CA -0.115 55.994 56.100 0.016 0.000 1.055 76 R CB 0.042 30.353 30.300 0.019 0.000 1.704 76 R HN 0.212 nan 8.270 nan 0.000 0.531 77 A N 3.273 126.103 122.820 0.016 0.000 2.880 77 A HA 0.403 4.723 4.320 -0.000 0.000 0.328 77 A C -2.193 175.403 177.584 0.021 0.000 1.440 77 A CA -1.792 50.256 52.037 0.018 0.000 1.068 77 A CB 0.060 19.068 19.000 0.013 0.000 1.163 77 A HN 0.138 nan 8.150 nan 0.000 0.510 78 P HA -0.073 nan 4.420 nan 0.000 0.247 78 P C 0.093 177.409 177.300 0.026 0.000 1.141 78 P CA 0.543 63.656 63.100 0.021 0.000 0.858 78 P CB 0.002 31.720 31.700 0.029 0.000 0.804 79 I N 2.900 123.485 120.570 0.025 0.000 3.060 79 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 79 I C 1.660 177.815 176.117 0.062 0.000 1.190 79 I CA -0.387 60.943 61.300 0.049 0.000 1.363 79 I CB -0.604 37.421 38.000 0.042 0.000 1.396 79 I HN 0.482 nan 8.210 nan 0.000 0.607 80 H N 3.692 122.783 119.070 0.034 0.000 3.157 80 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 80 H C 0.143 175.498 175.328 0.045 0.000 0.961 80 H CA 0.168 56.244 56.048 0.046 0.000 1.428 80 H CB 1.030 30.823 29.762 0.051 0.000 1.459 80 H HN 0.307 nan 8.280 nan 0.000 0.566 81 V N 5.352 124.817 119.914 -0.748 0.000 2.450 81 V HA 0.063 4.183 4.120 -0.000 0.000 0.222 81 V C 0.486 176.332 176.094 -0.413 0.000 1.102 81 V CA 0.997 63.015 62.300 -0.470 0.000 1.102 81 V CB -0.113 31.553 31.823 -0.261 0.000 0.715 81 V HN 0.791 nan 8.190 nan 0.000 0.491 82 D N -3.158 117.043 120.400 -0.332 0.000 2.940 82 D HA 0.368 5.008 4.640 -0.000 0.000 0.304 82 D C -1.965 174.473 176.300 0.231 0.000 1.255 82 D CA -0.305 53.726 54.000 0.052 0.000 0.734 82 D CB 1.692 42.503 40.800 0.019 0.000 1.261 82 D HN 0.111 nan 8.370 nan 0.000 0.436 83 F N 1.843 121.842 119.950 0.083 0.000 3.127 83 F HA 0.337 4.864 4.527 -0.000 0.000 0.356 83 F C -2.030 173.874 175.800 0.173 0.000 1.208 83 F CA -0.572 57.509 58.000 0.134 0.000 1.250 83 F CB 0.078 39.180 39.000 0.170 0.000 1.581 83 F HN 0.200 nan 8.300 nan 0.000 0.691 84 Y N 5.638 125.776 120.300 -0.271 0.000 2.336 84 Y HA 0.657 5.207 4.550 -0.000 0.000 0.331 84 Y C 0.135 175.646 175.900 -0.649 0.000 1.211 84 Y CA -0.006 57.916 58.100 -0.296 0.000 1.346 84 Y CB 1.173 39.569 38.460 -0.106 0.000 1.271 84 Y HN 0.545 nan 8.280 nan 0.000 0.538 85 M N 3.617 123.184 119.600 -0.056 0.000 2.182 85 M HA 0.218 4.698 4.480 -0.000 0.000 0.266 85 M C -1.115 175.138 176.300 -0.078 0.000 0.989 85 M CA -0.997 54.179 55.300 -0.207 0.000 1.003 85 M CB 1.540 33.929 32.600 -0.352 0.000 1.812 85 M HN 0.341 nan 8.290 nan 0.000 0.472 86 V N 0.796 120.672 119.914 -0.064 0.000 2.459 86 V HA 0.254 4.374 4.120 -0.000 0.000 0.255 86 V C 0.229 176.260 176.094 -0.104 0.000 1.015 86 V CA 0.625 62.899 62.300 -0.042 0.000 1.163 86 V CB -0.915 30.890 31.823 -0.029 0.000 1.109 86 V HN 1.021 nan 8.190 nan 0.000 0.473 87 T N 3.466 117.892 114.554 -0.213 0.000 3.795 87 T HA 0.462 4.812 4.350 -0.000 0.000 0.215 87 T C -1.122 173.232 174.700 -0.575 0.000 0.588 87 T CA -0.226 61.674 62.100 -0.333 0.000 1.174 87 T CB -0.341 68.239 68.868 -0.480 0.000 1.136 87 T HN 0.660 nan 8.240 nan 0.000 0.538 88 Y N 0.416 120.705 120.300 -0.019 0.000 3.097 88 Y HA 0.669 5.219 4.550 -0.000 0.000 0.291 88 Y C 1.057 176.958 175.900 0.001 0.000 1.799 88 Y CA -0.500 57.600 58.100 -0.000 0.000 1.074 88 Y CB 0.561 39.035 38.460 0.024 0.000 1.789 88 Y HN 0.376 nan 8.280 nan 0.000 0.446 89 G N 0.818 109.634 108.800 0.026 0.000 4.126 89 G HA2 0.435 4.395 3.960 -0.000 0.000 0.282 89 G HA3 0.435 4.395 3.960 -0.000 0.000 0.282 89 G C -0.585 174.323 174.900 0.013 0.000 1.221 89 G CA 0.198 45.315 45.100 0.028 0.000 1.527 89 G HN 0.611 nan 8.290 nan 0.000 0.612 90 E N 0.047 120.254 120.200 0.012 0.000 2.379 90 E HA -0.109 4.241 4.350 -0.000 0.000 0.206 90 E C -2.300 174.335 176.600 0.058 0.000 1.297 90 E CA -0.216 56.204 56.400 0.033 0.000 0.676 90 E CB -0.234 29.493 29.700 0.046 0.000 1.164 90 E HN 0.487 nan 8.360 nan 0.000 0.402 91 P HA 0.189 nan 4.420 nan 0.000 0.302 91 P C 0.373 177.477 177.300 -0.327 0.000 1.301 91 P CA 0.346 63.412 63.100 -0.057 0.000 0.745 91 P CB 0.835 32.506 31.700 -0.049 0.000 1.331 92 V N -5.552 113.910 119.914 -0.753 0.000 5.071 92 V HA 0.568 4.688 4.120 -0.000 0.000 0.300 92 V C -0.311 175.505 176.094 -0.463 0.000 1.520 92 V CA -1.011 60.871 62.300 -0.697 0.000 0.822 92 V CB -0.747 30.487 31.823 -0.982 0.000 1.318 92 V HN 0.647 nan 8.190 nan 0.000 0.446 93 E N -0.876 119.141 120.200 -0.305 0.000 6.822 93 E HA -0.081 4.269 4.350 -0.000 0.000 0.220 93 E C -1.183 175.402 176.600 -0.024 0.000 1.203 93 E CA 0.285 56.656 56.400 -0.048 0.000 1.484 93 E CB -0.470 29.276 29.700 0.077 0.000 0.945 93 E HN 0.787 nan 8.360 nan 0.000 0.289 94 V N 2.999 122.913 119.914 0.000 0.000 2.919 94 V HA 0.566 4.686 4.120 -0.000 0.000 0.316 94 V C 0.259 176.376 176.094 0.037 0.000 1.077 94 V CA -0.067 62.236 62.300 0.004 0.000 0.977 94 V CB 2.005 33.823 31.823 -0.008 0.000 1.039 94 V HN 0.533 nan 8.190 nan 0.000 0.441 95 S N 1.949 117.667 115.700 0.029 0.000 2.252 95 S HA 0.438 4.908 4.470 -0.000 0.000 0.180 95 S C -0.669 173.948 174.600 0.028 0.000 1.534 95 S CA -0.358 57.869 58.200 0.045 0.000 1.141 95 S CB 0.128 63.347 63.200 0.032 0.000 1.122 95 S HN 0.503 nan 8.310 nan 0.000 0.475 96 V N 6.924 126.863 119.914 0.042 0.000 2.326 96 V HA 0.309 4.429 4.120 -0.000 0.000 0.254 96 V C -0.972 175.153 176.094 0.051 0.000 1.022 96 V CA -1.401 60.917 62.300 0.030 0.000 1.074 96 V CB 0.606 32.440 31.823 0.018 0.000 1.305 96 V HN 0.587 nan 8.190 nan 0.000 0.506 97 P HA -0.254 nan 4.420 nan 0.000 0.225 97 P C 0.485 177.853 177.300 0.113 0.000 1.154 97 P CA 1.688 64.842 63.100 0.091 0.000 0.933 97 P CB 0.164 31.872 31.700 0.013 0.000 0.790 98 V N -0.471 119.493 119.914 0.084 0.000 3.585 98 V HA -0.196 3.924 4.120 -0.000 0.000 0.489 98 V C 0.620 176.803 176.094 0.147 0.000 0.682 98 V CA 0.772 63.127 62.300 0.091 0.000 2.013 98 V CB -2.369 29.494 31.823 0.067 0.000 2.442 98 V HN 0.539 nan 8.190 nan 0.000 0.504 99 H N 3.383 122.458 119.070 0.009 0.000 3.039 99 H HA 0.893 5.449 4.556 -0.000 0.000 0.234 99 H C 0.604 175.939 175.328 0.011 0.000 1.570 99 H CA 0.427 56.479 56.048 0.006 0.000 1.674 99 H CB 1.836 31.593 29.762 -0.009 0.000 1.538 99 H HN 1.029 nan 8.280 nan 0.000 0.963 100 T N -0.725 113.598 114.554 -0.385 0.000 3.293 100 T HA 0.541 4.891 4.350 -0.000 0.000 0.320 100 T C -1.400 173.179 174.700 -0.200 0.000 0.995 100 T CA -0.869 61.074 62.100 -0.261 0.000 1.041 100 T CB 0.657 69.362 68.868 -0.273 0.000 1.058 100 T HN 0.531 nan 8.240 nan 0.000 0.453 101 T N 1.827 116.362 114.554 -0.032 0.000 3.105 101 T HA 0.853 5.203 4.350 -0.000 0.000 0.321 101 T C 0.158 174.869 174.700 0.018 0.000 1.135 101 T CA 0.006 62.123 62.100 0.028 0.000 1.053 101 T CB 1.381 70.320 68.868 0.118 0.000 1.133 101 T HN 1.726 nan 8.240 nan 0.000 0.463 102 G N 1.510 110.318 108.800 0.014 0.000 2.315 102 G HA2 0.075 4.035 3.960 -0.000 0.000 0.296 102 G HA3 0.075 4.035 3.960 -0.000 0.000 0.296 102 G C -0.123 174.779 174.900 0.005 0.000 1.289 102 G CA -0.540 44.567 45.100 0.011 0.000 0.996 102 G HN 0.689 nan 8.290 nan 0.000 0.487 103 R N 0.187 120.690 120.500 0.005 0.000 2.297 103 R HA 0.357 4.697 4.340 -0.000 0.000 0.197 103 R C 0.992 177.292 176.300 0.001 0.000 0.943 103 R CA 1.282 57.384 56.100 0.003 0.000 1.038 103 R CB -0.451 29.852 30.300 0.005 0.000 0.957 103 R HN 1.770 nan 8.270 nan 0.000 0.484 104 S N 1.270 116.970 115.700 -0.001 0.000 3.516 104 S HA -0.151 4.319 4.470 -0.000 0.000 0.562 104 S C -0.387 174.214 174.600 0.001 0.000 0.655 104 S CA 0.195 58.394 58.200 -0.003 0.000 1.400 104 S CB -0.563 62.634 63.200 -0.006 0.000 0.946 104 S HN 0.569 nan 8.310 nan 0.000 0.871 105 Q N 2.919 122.721 119.800 0.003 0.000 3.254 105 Q HA 0.311 4.651 4.340 -0.000 0.000 0.315 105 Q C 1.538 177.541 176.000 0.006 0.000 1.405 105 Q CA 0.354 56.160 55.803 0.005 0.000 0.966 105 Q CB -0.099 28.644 28.738 0.008 0.000 1.706 105 Q HN 0.753 nan 8.270 nan 0.000 0.525 106 G N 1.121 109.924 108.800 0.004 0.000 2.762 106 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.209 106 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.209 106 G C 0.510 175.413 174.900 0.005 0.000 1.134 106 G CA -0.289 44.813 45.100 0.004 0.000 0.781 106 G HN 0.507 nan 8.290 nan 0.000 0.528 107 E N 1.306 121.509 120.200 0.004 0.000 2.676 107 E HA 0.209 4.559 4.350 -0.000 0.000 0.318 107 E C 1.128 177.731 176.600 0.005 0.000 1.514 107 E CA -0.153 56.249 56.400 0.004 0.000 1.667 107 E CB 0.352 30.054 29.700 0.004 0.000 1.336 107 E HN 0.318 nan 8.360 nan 0.000 0.492 108 V N -2.558 117.360 119.914 0.007 0.000 3.484 108 V HA 0.121 4.241 4.120 -0.000 0.000 0.252 108 V C 1.330 177.428 176.094 0.007 0.000 1.282 108 V CA 0.053 62.358 62.300 0.007 0.000 1.104 108 V CB 0.553 32.382 31.823 0.010 0.000 0.868 108 V HN 0.259 nan 8.190 nan 0.000 0.457 109 Q N 0.548 120.353 119.800 0.008 0.000 2.399 109 Q HA 0.400 4.740 4.340 -0.000 0.000 0.205 109 Q C 0.864 176.868 176.000 0.007 0.000 0.733 109 Q CA 1.126 56.934 55.803 0.008 0.000 0.916 109 Q CB 1.918 30.662 28.738 0.010 0.000 1.299 109 Q HN 0.837 nan 8.270 nan 0.000 0.455 110 G N -0.013 108.791 108.800 0.006 0.000 1.932 110 G HA2 0.454 4.414 3.960 -0.000 0.000 0.260 110 G HA3 0.454 4.414 3.960 -0.000 0.000 0.260 110 G C -0.716 174.186 174.900 0.004 0.000 1.708 110 G CA 0.073 45.176 45.100 0.005 0.000 0.912 110 G HN 0.398 nan 8.290 nan 0.000 0.710 111 G N 0.845 109.647 108.800 0.002 0.000 2.380 111 G HA2 0.576 4.536 3.960 -0.000 0.000 0.305 111 G HA3 0.576 4.536 3.960 -0.000 0.000 0.305 111 G C -1.032 173.867 174.900 -0.002 0.000 1.672 111 G CA -0.811 44.289 45.100 -0.000 0.000 0.904 111 G HN 0.699 nan 8.290 nan 0.000 0.686 112 L N 1.013 122.234 121.223 -0.004 0.000 2.578 112 L HA 0.662 5.002 4.340 -0.000 0.000 0.259 112 L C 1.555 178.419 176.870 -0.009 0.000 1.082 112 L CA -0.810 54.027 54.840 -0.005 0.000 0.843 112 L CB 1.242 43.299 42.059 -0.004 0.000 1.535 112 L HN 0.582 nan 8.230 nan 0.000 0.510 113 V N 1.533 121.441 119.914 -0.011 0.000 2.975 113 V HA -0.155 3.965 4.120 -0.000 0.000 0.300 113 V C 0.336 176.414 176.094 -0.026 0.000 1.186 113 V CA -0.107 62.182 62.300 -0.019 0.000 1.311 113 V CB 0.197 32.007 31.823 -0.021 0.000 0.917 113 V HN 0.774 nan 8.190 nan 0.000 0.512 114 D N 5.770 126.148 120.400 -0.036 0.000 2.455 114 D HA -0.020 4.620 4.640 -0.000 0.000 0.265 114 D C 0.908 177.183 176.300 -0.042 0.000 1.284 114 D CA 0.024 53.998 54.000 -0.042 0.000 0.944 114 D CB 0.309 41.076 40.800 -0.055 0.000 1.121 114 D HN 0.395 nan 8.370 nan 0.000 0.525 115 I N 3.877 124.432 120.570 -0.025 0.000 2.286 115 I HA -0.122 4.048 4.170 -0.000 0.000 0.191 115 I C 1.205 177.325 176.117 0.005 0.000 1.044 115 I CA 0.967 62.262 61.300 -0.008 0.000 1.359 115 I CB -1.759 36.243 38.000 0.004 0.000 1.159 115 I HN 0.553 nan 8.210 nan 0.000 0.406 116 V N -1.022 118.910 119.914 0.029 0.000 3.532 116 V HA -0.176 3.944 4.120 -0.000 0.000 0.505 116 V C -0.112 176.051 176.094 0.114 0.000 0.682 116 V CA 0.540 62.882 62.300 0.071 0.000 2.056 116 V CB -1.478 30.373 31.823 0.047 0.000 2.484 116 V HN 0.260 nan 8.190 nan 0.000 0.509 117 V N 3.539 123.560 119.914 0.178 0.000 3.380 117 V HA 0.276 4.396 4.120 -0.000 0.000 0.277 117 V C 1.022 177.156 176.094 0.067 0.000 1.590 117 V CA 0.850 63.219 62.300 0.114 0.000 1.019 117 V CB -0.113 31.735 31.823 0.043 0.000 0.828 117 V HN 1.155 nan 8.190 nan 0.000 0.427 118 H N 1.157 120.201 119.070 -0.044 0.000 2.540 118 H HA 0.215 4.771 4.556 -0.000 0.000 0.383 118 H C 0.876 176.016 175.328 -0.313 0.000 1.859 118 H CA 1.128 57.103 56.048 -0.123 0.000 1.451 118 H CB 0.075 29.804 29.762 -0.055 0.000 1.584 118 H HN 0.306 nan 8.280 nan 0.000 0.575 119 N N 0.081 118.636 118.700 -0.241 0.000 2.658 119 N HA 0.172 4.912 4.740 -0.000 0.000 0.238 119 N C -1.984 173.452 175.510 -0.123 0.000 1.495 119 N CA -0.023 52.646 53.050 -0.635 0.000 0.883 119 N CB 0.348 37.973 38.487 -1.438 0.000 1.463 119 N HN 0.165 nan 8.380 nan 0.000 0.531 120 L N 1.934 123.195 121.223 0.063 0.000 2.703 120 L HA 0.393 4.733 4.340 -0.000 0.000 0.257 120 L C -1.961 174.961 176.870 0.087 0.000 0.923 120 L CA -0.131 54.759 54.840 0.083 0.000 0.936 120 L CB 1.884 43.981 42.059 0.063 0.000 1.482 120 L HN 0.472 nan 8.230 nan 0.000 0.432 121 Q N 2.917 122.761 119.800 0.074 0.000 2.421 121 Q HA 0.521 4.861 4.340 -0.000 0.000 0.280 121 Q C -1.160 174.860 176.000 0.032 0.000 1.085 121 Q CA -0.533 55.298 55.803 0.047 0.000 0.807 121 Q CB 2.353 31.125 28.738 0.055 0.000 1.405 121 Q HN 0.552 nan 8.270 nan 0.000 0.419 122 I N 4.986 125.566 120.570 0.017 0.000 2.471 122 I HA 0.200 4.370 4.170 -0.000 0.000 0.294 122 I C -0.295 175.828 176.117 0.009 0.000 1.123 122 I CA 0.670 61.977 61.300 0.011 0.000 1.336 122 I CB -0.072 37.931 38.000 0.004 0.000 1.430 122 I HN 0.617 nan 8.210 nan 0.000 0.533 123 V N 4.882 124.801 119.914 0.007 0.000 3.629 123 V HA 0.696 4.816 4.120 -0.000 0.000 0.194 123 V C 1.316 177.406 176.094 -0.008 0.000 1.343 123 V CA 0.541 62.842 62.300 0.002 0.000 1.292 123 V CB -0.613 31.215 31.823 0.008 0.000 1.287 123 V HN 1.187 nan 8.190 nan 0.000 0.554 124 A N -0.413 122.397 122.820 -0.016 0.000 1.485 124 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 124 A C -1.057 176.507 177.584 -0.033 0.000 0.519 124 A CA 0.631 52.652 52.037 -0.027 0.000 1.115 124 A CB -3.527 15.461 19.000 -0.020 0.000 1.457 124 A HN 1.008 nan 8.150 nan 0.000 0.718 125 P HA -0.067 nan 4.420 nan 0.000 0.218 125 P C 1.110 178.392 177.300 -0.030 0.000 1.008 125 P CA 1.901 64.985 63.100 -0.026 0.000 0.795 125 P CB -0.888 30.796 31.700 -0.027 0.000 0.655 126 G N 5.068 113.854 108.800 -0.023 0.000 2.957 126 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.207 126 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.207 126 G C -0.771 174.115 174.900 -0.023 0.000 1.389 126 G CA 1.330 46.417 45.100 -0.021 0.000 0.796 126 G HN 0.410 nan 8.290 nan 0.000 0.704 127 P HA 0.006 nan 4.420 nan 0.000 0.207 127 P C 0.580 177.867 177.300 -0.021 0.000 0.938 127 P CA 0.708 63.798 63.100 -0.016 0.000 0.948 127 P CB 0.133 31.825 31.700 -0.013 0.000 0.643 128 R N -1.552 118.935 120.500 -0.023 0.000 4.706 128 R HA 0.232 4.572 4.340 -0.000 0.000 0.289 128 R C -0.456 175.825 176.300 -0.033 0.000 0.971 128 R CA -0.125 55.958 56.100 -0.028 0.000 1.370 128 R CB 0.547 30.836 30.300 -0.019 0.000 1.266 128 R HN 0.096 nan 8.270 nan 0.000 0.563 129 R N 2.444 122.919 120.500 -0.041 0.000 4.762 129 R HA 0.419 4.759 4.340 -0.000 0.000 0.049 129 R C -0.492 175.774 176.300 -0.057 0.000 0.758 129 R CA 1.088 57.157 56.100 -0.051 0.000 1.873 129 R CB -0.079 30.198 30.300 -0.040 0.000 1.352 129 R HN 0.573 nan 8.270 nan 0.000 0.427 130 I N 1.870 122.415 120.570 -0.043 0.000 7.265 130 I HA -0.184 3.986 4.170 -0.000 0.000 0.126 130 I C -2.306 173.786 176.117 -0.041 0.000 1.836 130 I CA -0.342 60.936 61.300 -0.038 0.000 2.040 130 I CB -0.907 37.070 38.000 -0.038 0.000 3.621 130 I HN 0.187 nan 8.210 nan 0.000 0.170 131 P HA 0.087 nan 4.420 nan 0.000 0.278 131 P C -0.463 176.818 177.300 -0.030 0.000 1.270 131 P CA -0.055 63.027 63.100 -0.031 0.000 0.800 131 P CB 0.400 32.086 31.700 -0.023 0.000 1.142 132 Q N 0.723 120.506 119.800 -0.028 0.000 2.616 132 Q HA 0.285 4.625 4.340 -0.000 0.000 0.250 132 Q C -1.351 174.636 176.000 -0.023 0.000 0.991 132 Q CA -0.180 55.606 55.803 -0.029 0.000 0.707 132 Q CB 0.479 29.196 28.738 -0.035 0.000 1.247 132 Q HN 0.235 nan 8.270 nan 0.000 0.491 133 E N 3.559 123.748 120.200 -0.018 0.000 2.782 133 E HA 0.248 4.598 4.350 -0.000 0.000 0.372 133 E C -2.278 174.318 176.600 -0.007 0.000 0.944 133 E CA -0.207 56.185 56.400 -0.013 0.000 0.749 133 E CB 1.093 30.787 29.700 -0.011 0.000 1.453 133 E HN 0.641 nan 8.360 nan 0.000 0.402 134 L N 2.899 124.120 121.223 -0.003 0.000 2.789 134 L HA 0.507 4.847 4.340 -0.000 0.000 0.258 134 L C -1.317 175.560 176.870 0.011 0.000 0.966 134 L CA -0.421 54.421 54.840 0.004 0.000 0.916 134 L CB 1.558 43.620 42.059 0.006 0.000 1.475 134 L HN 0.195 nan 8.230 nan 0.000 0.418 135 V N 0.901 120.825 119.914 0.016 0.000 5.082 135 V HA 0.565 4.685 4.120 -0.000 0.000 0.154 135 V C -0.045 176.066 176.094 0.029 0.000 0.918 135 V CA 0.110 62.425 62.300 0.025 0.000 1.435 135 V CB 0.331 32.167 31.823 0.020 0.000 2.319 135 V HN 0.828 nan 8.190 nan 0.000 0.393 136 V N 3.888 123.815 119.914 0.022 0.000 3.814 136 V HA -0.123 3.997 4.120 -0.000 0.000 0.480 136 V C 0.157 176.261 176.094 0.017 0.000 0.682 136 V CA 1.385 63.696 62.300 0.017 0.000 1.959 136 V CB -1.431 30.400 31.823 0.014 0.000 2.372 136 V HN 1.151 nan 8.190 nan 0.000 0.501 137 D N 1.067 121.473 120.400 0.010 0.000 2.404 137 D HA -0.112 4.528 4.640 -0.000 0.000 0.754 137 D C 0.622 176.922 176.300 -0.000 0.000 0.396 137 D CA 0.742 54.742 54.000 -0.001 0.000 1.253 137 D CB -0.356 40.446 40.800 0.004 0.000 1.156 137 D HN 1.019 nan 8.370 nan 0.000 0.335 138 V N 0.473 120.392 119.914 0.009 0.000 2.801 138 V HA 0.424 4.544 4.120 -0.000 0.000 0.145 138 V C 0.877 176.980 176.094 0.017 0.000 1.059 138 V CA 1.122 63.428 62.300 0.011 0.000 1.425 138 V CB -1.366 30.465 31.823 0.014 0.000 0.956 138 V HN 0.308 nan 8.190 nan 0.000 0.425 139 T N 1.473 116.039 114.554 0.019 0.000 3.177 139 T HA -0.132 4.218 4.350 -0.000 0.000 0.439 139 T C 0.113 174.831 174.700 0.031 0.000 0.771 139 T CA 0.929 63.043 62.100 0.024 0.000 2.254 139 T CB -2.130 66.755 68.868 0.028 0.000 1.667 139 T HN 1.503 nan 8.240 nan 0.000 0.619 140 K N 0.086 120.500 120.400 0.025 0.000 4.768 140 K HA -0.259 4.061 4.320 -0.000 0.000 0.286 140 K C 0.484 177.109 176.600 0.040 0.000 0.770 140 K CA 1.197 57.499 56.287 0.026 0.000 0.824 140 K CB -1.261 31.252 32.500 0.020 0.000 1.900 140 K HN 0.841 nan 8.250 nan 0.000 0.407 141 M N 1.112 120.734 119.600 0.037 0.000 2.513 141 M HA 0.101 4.581 4.480 -0.000 0.000 0.341 141 M C 0.333 176.665 176.300 0.052 0.000 1.689 141 M CA 0.831 56.160 55.300 0.048 0.000 1.202 141 M CB 0.275 32.888 32.600 0.022 0.000 1.996 141 M HN 0.700 nan 8.290 nan 0.000 0.458 142 N N 3.013 121.762 118.700 0.082 0.000 2.640 142 N HA 0.449 5.189 4.740 -0.000 0.000 0.340 142 N C -1.404 174.154 175.510 0.079 0.000 1.155 142 N CA -0.552 52.535 53.050 0.062 0.000 1.690 142 N CB 0.979 39.486 38.487 0.033 0.000 0.741 142 N HN 0.605 nan 8.380 nan 0.000 1.523 143 I N 0.339 120.928 120.570 0.031 0.000 2.728 143 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 143 I C -1.004 175.059 176.117 -0.091 0.000 1.623 143 I CA 0.763 62.037 61.300 -0.043 0.000 1.048 143 I CB 1.178 39.169 38.000 -0.015 0.000 1.474 143 I HN 0.695 nan 8.210 nan 0.000 0.439 144 G N 5.018 113.704 108.800 -0.190 0.000 2.131 144 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.201 144 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.201 144 G C -0.276 174.557 174.900 -0.112 0.000 1.000 144 G CA 0.508 45.526 45.100 -0.137 0.000 0.680 144 G HN 0.686 nan 8.290 nan 0.000 0.514 145 D N -1.435 118.879 120.400 -0.143 0.000 2.756 145 D HA 0.332 4.972 4.640 -0.000 0.000 0.148 145 D C 0.696 177.019 176.300 0.037 0.000 1.444 145 D CA 0.582 54.559 54.000 -0.038 0.000 1.556 145 D CB 0.107 40.919 40.800 0.020 0.000 1.646 145 D HN 0.548 nan 8.370 nan 0.000 0.205 146 H N -0.355 118.713 119.070 -0.003 0.000 4.512 146 H HA -0.163 4.393 4.556 -0.000 0.000 0.252 146 H C -0.951 174.374 175.328 -0.005 0.000 0.544 146 H CA 0.506 56.551 56.048 -0.004 0.000 0.682 146 H CB 0.019 29.778 29.762 -0.005 0.000 0.983 146 H HN 0.281 nan 8.280 nan 0.000 0.303 147 I N 1.950 122.580 120.570 0.100 0.000 2.630 147 I HA 0.239 4.409 4.170 -0.000 0.000 0.279 147 I C 0.078 176.198 176.117 0.006 0.000 1.235 147 I CA 0.387 61.714 61.300 0.045 0.000 1.096 147 I CB 0.969 38.989 38.000 0.033 0.000 1.318 147 I HN 0.754 nan 8.210 nan 0.000 0.457 148 T N 3.295 117.852 114.554 0.005 0.000 2.061 148 T HA 0.853 5.203 4.350 -0.000 0.000 0.190 148 T C 0.065 174.759 174.700 -0.010 0.000 0.781 148 T CA -0.089 62.000 62.100 -0.017 0.000 1.192 148 T CB 0.956 69.807 68.868 -0.027 0.000 2.891 148 T HN 0.720 nan 8.240 nan 0.000 0.450 149 A N -0.898 121.913 122.820 -0.014 0.000 2.343 149 A HA 0.817 5.137 4.320 -0.000 0.000 0.308 149 A C 0.475 178.057 177.584 -0.004 0.000 1.092 149 A CA -0.105 51.926 52.037 -0.009 0.000 0.751 149 A CB 0.980 19.970 19.000 -0.017 0.000 1.203 149 A HN 1.711 nan 8.150 nan 0.000 0.452 150 G N 0.878 109.678 108.800 0.001 0.000 4.276 150 G HA2 0.220 4.180 3.960 -0.000 0.000 0.178 150 G HA3 0.220 4.180 3.960 -0.000 0.000 0.178 150 G C 0.118 175.020 174.900 0.003 0.000 0.785 150 G CA 1.080 46.181 45.100 0.002 0.000 0.853 150 G HN 0.794 nan 8.290 nan 0.000 0.428 151 D N -0.789 119.614 120.400 0.004 0.000 2.348 151 D HA 0.102 4.742 4.640 -0.000 0.000 0.115 151 D C 1.457 177.760 176.300 0.004 0.000 1.491 151 D CA 0.946 54.948 54.000 0.004 0.000 1.321 151 D CB -0.489 40.314 40.800 0.004 0.000 2.433 151 D HN 0.980 nan 8.370 nan 0.000 0.244 152 I N -1.037 119.536 120.570 0.006 0.000 3.944 152 I HA -0.363 3.807 4.170 -0.000 0.000 0.142 152 I C -0.276 175.844 176.117 0.005 0.000 1.034 152 I CA 1.018 62.322 61.300 0.007 0.000 2.464 152 I CB -0.591 37.414 38.000 0.007 0.000 1.345 152 I HN 0.181 nan 8.210 nan 0.000 0.424 153 K N 1.731 122.134 120.400 0.005 0.000 2.220 153 K HA 0.431 4.751 4.320 -0.000 0.000 0.283 153 K C -0.737 175.864 176.600 0.003 0.000 1.098 153 K CA -0.243 56.046 56.287 0.004 0.000 0.928 153 K CB 0.208 32.711 32.500 0.005 0.000 1.214 153 K HN 0.456 nan 8.250 nan 0.000 0.442 154 L N 7.629 128.853 121.223 0.001 0.000 2.297 154 L HA 0.332 4.672 4.340 -0.000 0.000 0.277 154 L C -1.889 174.979 176.870 -0.003 0.000 1.040 154 L CA -1.566 53.274 54.840 0.000 0.000 0.867 154 L CB 0.398 42.457 42.059 0.000 0.000 1.244 154 L HN 0.602 nan 8.230 nan 0.000 0.433 155 P HA -0.282 nan 4.420 nan 0.000 0.276 155 P C -0.798 176.497 177.300 -0.008 0.000 0.812 155 P CA 1.851 64.947 63.100 -0.007 0.000 1.000 155 P CB -0.063 31.632 31.700 -0.008 0.000 0.900 156 E N -1.668 118.527 120.200 -0.008 0.000 2.565 156 E HA 0.518 4.868 4.350 -0.000 0.000 0.343 156 E C 0.152 176.747 176.600 -0.007 0.000 0.968 156 E CA -0.190 56.205 56.400 -0.008 0.000 0.773 156 E CB 0.783 30.477 29.700 -0.009 0.000 1.513 156 E HN 0.650 nan 8.360 nan 0.000 0.384 157 G N 1.397 110.193 108.800 -0.006 0.000 2.145 157 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.203 157 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.203 157 G C -0.208 174.689 174.900 -0.005 0.000 1.096 157 G CA -0.068 45.028 45.100 -0.006 0.000 1.282 157 G HN 0.725 nan 8.290 nan 0.000 0.474 158 C N -1.347 117.949 119.300 -0.005 0.000 3.387 158 C HA 0.971 5.431 4.460 -0.000 0.000 0.361 158 C C -0.055 174.932 174.990 -0.006 0.000 3.137 158 C CA 0.312 59.327 59.018 -0.005 0.000 1.405 158 C CB 1.281 29.019 27.740 -0.004 0.000 3.576 158 C HN 1.062 nan 8.230 nan 0.000 0.496 159 T N 0.950 115.501 114.554 -0.005 0.000 2.903 159 T HA 0.769 5.119 4.350 -0.000 0.000 0.299 159 T C -1.449 173.247 174.700 -0.007 0.000 1.093 159 T CA -0.365 61.731 62.100 -0.006 0.000 1.002 159 T CB 1.256 70.122 68.868 -0.004 0.000 1.127 159 T HN 0.486 nan 8.240 nan 0.000 0.488 160 L N 1.348 122.565 121.223 -0.009 0.000 2.562 160 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 160 L C 0.101 176.964 176.870 -0.011 0.000 0.949 160 L CA -0.545 54.289 54.840 -0.010 0.000 0.879 160 L CB 1.627 43.678 42.059 -0.012 0.000 1.278 160 L HN 0.921 nan 8.230 nan 0.000 0.404 161 A N 2.215 125.031 122.820 -0.007 0.000 1.674 161 A HA 0.871 5.191 4.320 -0.000 0.000 0.144 161 A C 0.580 178.163 177.584 -0.001 0.000 1.502 161 A CA 1.079 53.113 52.037 -0.004 0.000 1.644 161 A CB 0.126 19.126 19.000 0.001 0.000 1.505 161 A HN 0.723 nan 8.150 nan 0.000 1.092 162 A N -1.076 121.744 122.820 0.001 0.000 1.554 162 A HA 0.512 4.832 4.320 -0.000 0.000 0.198 162 A C -1.329 176.255 177.584 0.000 0.000 1.649 162 A CA 0.889 52.926 52.037 0.001 0.000 1.362 162 A CB 0.363 19.365 19.000 0.003 0.000 1.254 162 A HN 0.336 nan 8.150 nan 0.000 0.492 163 D N 0.969 121.370 120.400 0.002 0.000 2.402 163 D HA 0.504 5.144 4.640 -0.000 0.000 0.252 163 D C -2.906 173.395 176.300 0.002 0.000 1.294 163 D CA -0.730 53.271 54.000 0.002 0.000 0.948 163 D CB 1.430 42.231 40.800 0.002 0.000 1.202 163 D HN 0.024 nan 8.370 nan 0.000 0.561 164 P HA 0.230 nan 4.420 nan 0.000 0.262 164 P C -0.579 176.721 177.300 0.001 0.000 1.455 164 P CA 0.210 63.310 63.100 0.001 0.000 1.217 164 P CB 0.300 32.001 31.700 0.000 0.000 1.625 165 E N 1.628 121.828 120.200 -0.000 0.000 2.903 165 E HA 0.126 4.476 4.350 -0.000 0.000 0.300 165 E C -0.657 175.939 176.600 -0.006 0.000 1.063 165 E CA -0.077 56.322 56.400 -0.002 0.000 1.040 165 E CB -0.815 28.886 29.700 0.001 0.000 1.244 165 E HN 0.048 nan 8.360 nan 0.000 0.400 166 L N 0.069 121.285 121.223 -0.013 0.000 2.584 166 L HA 0.490 4.830 4.340 -0.000 0.000 0.153 166 L C 1.582 178.425 176.870 -0.045 0.000 1.336 166 L CA 1.806 56.631 54.840 -0.025 0.000 2.295 166 L CB -0.075 41.965 42.059 -0.032 0.000 2.581 166 L HN 0.526 nan 8.230 nan 0.000 0.640 167 T N -5.034 109.464 114.554 -0.092 0.000 3.550 167 T HA 0.329 4.679 4.350 -0.000 0.000 0.261 167 T C 0.903 175.513 174.700 -0.150 0.000 0.990 167 T CA 0.653 62.684 62.100 -0.115 0.000 1.142 167 T CB -0.435 68.355 68.868 -0.131 0.000 1.173 167 T HN 0.425 nan 8.240 nan 0.000 0.405 168 V N 2.088 121.853 119.914 -0.248 0.000 0.691 168 V HA -0.361 3.759 4.120 -0.000 0.000 0.092 168 V C 2.241 178.251 176.094 -0.140 0.000 0.770 168 V CA 1.818 63.994 62.300 -0.207 0.000 3.097 168 V CB -2.269 29.493 31.823 -0.102 0.000 0.182 168 V HN 1.023 nan 8.190 nan 0.000 0.066 169 V N -1.939 117.926 119.914 -0.080 0.000 2.231 169 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 169 V C 1.683 177.727 176.094 -0.083 0.000 1.054 169 V CA 2.959 65.221 62.300 -0.063 0.000 1.015 169 V CB -1.044 30.756 31.823 -0.038 0.000 0.638 169 V HN 2.678 nan 8.190 nan 0.000 0.444 170 S N -1.390 114.252 115.700 -0.097 0.000 3.109 170 S HA -0.191 4.279 4.470 -0.000 0.000 0.632 170 S C 0.338 174.838 174.600 -0.167 0.000 2.927 170 S CA 1.561 59.667 58.200 -0.156 0.000 3.233 170 S CB -1.132 61.967 63.200 -0.167 0.000 0.325 170 S HN 1.121 nan 8.310 nan 0.000 1.720 171 V N 0.543 120.304 119.914 -0.254 0.000 5.043 171 V HA 0.462 4.582 4.120 -0.000 0.000 0.147 171 V C 0.424 176.444 176.094 -0.124 0.000 0.943 171 V CA 0.091 62.285 62.300 -0.178 0.000 1.408 171 V CB -1.066 30.638 31.823 -0.198 0.000 2.221 171 V HN 1.161 nan 8.190 nan 0.000 0.440 172 L N 1.685 122.838 121.223 -0.116 0.000 3.887 172 L HA -0.156 4.184 4.340 -0.000 0.000 0.546 172 L C -1.939 174.916 176.870 -0.026 0.000 1.196 172 L CA -0.750 54.062 54.840 -0.048 0.000 0.777 172 L CB -2.201 39.825 42.059 -0.054 0.000 1.346 172 L HN 0.399 nan 8.230 nan 0.000 0.810 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 173 P CB 0.000 31.702 31.700 0.004 0.000 0.726