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 1vou_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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 E N 0.462 120.660 120.200 -0.004 0.000 2.672 2 E HA 0.569 4.919 4.350 -0.000 0.000 0.235 2 E C -0.427 176.149 176.600 -0.039 0.000 0.906 2 E CA -0.572 55.815 56.400 -0.023 0.000 0.973 2 E CB 1.908 31.599 29.700 -0.016 0.000 1.478 2 E HN 0.105 nan 8.360 nan 0.000 0.430 3 L N -0.687 120.485 121.223 -0.084 0.000 3.944 3 L HA 0.077 4.417 4.340 -0.000 0.000 0.198 3 L C 0.762 177.520 176.870 -0.187 0.000 1.162 3 L CA 1.764 56.497 54.840 -0.178 0.000 1.054 3 L CB -0.858 41.010 42.059 -0.319 0.000 1.673 3 L HN 1.101 nan 8.230 nan 0.000 0.737 4 T N 0.093 114.508 114.554 -0.231 0.000 1.611 4 T HA -0.147 4.203 4.350 -0.000 0.000 0.771 4 T C 0.530 175.207 174.700 -0.039 0.000 0.998 4 T CA 1.442 63.473 62.100 -0.115 0.000 4.060 4 T CB -1.871 66.978 68.868 -0.031 0.000 2.308 4 T HN 2.364 nan 8.240 nan 0.000 0.396 5 A N 0.213 123.086 122.820 0.089 0.000 3.938 5 A HA 0.309 4.629 4.320 -0.000 0.000 0.617 5 A C 0.572 178.363 177.584 0.346 0.000 0.745 5 A CA 2.208 54.355 52.037 0.183 0.000 0.311 5 A CB -1.826 17.285 19.000 0.186 0.000 3.551 5 A HN 2.555 nan 8.150 nan 0.000 0.519 6 K N -1.029 119.502 120.400 0.218 0.000 3.152 6 K HA 0.321 4.641 4.320 -0.000 0.000 0.247 6 K C -2.471 174.131 176.600 0.004 0.000 2.313 6 K CA 0.661 57.015 56.287 0.112 0.000 1.484 6 K CB -0.540 32.011 32.500 0.085 0.000 2.590 6 K HN 0.731 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 64.028 63.100 -0.010 0.000 0.900 7 P CB -0.068 31.635 31.700 0.006 0.000 0.954 8 R N 0.623 121.094 120.500 -0.049 0.000 2.343 8 R HA 0.026 4.366 4.340 -0.000 0.000 0.202 8 R C 1.035 177.308 176.300 -0.046 0.000 1.023 8 R CA 0.734 56.797 56.100 -0.062 0.000 1.084 8 R CB -0.328 29.938 30.300 -0.057 0.000 0.956 8 R HN 0.539 nan 8.270 nan 0.000 0.478 9 T N -3.680 110.854 114.554 -0.034 0.000 2.916 9 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 9 T C -2.645 172.043 174.700 -0.021 0.000 1.055 9 T CA -2.232 59.853 62.100 -0.025 0.000 1.009 9 T CB 2.672 71.530 68.868 -0.017 0.000 1.118 9 T HN -0.295 nan 8.240 nan 0.000 0.497 10 P HA 0.203 nan 4.420 nan 0.000 0.259 10 P C 0.868 178.164 177.300 -0.005 0.000 1.480 10 P CA -0.089 63.004 63.100 -0.011 0.000 0.842 10 P CB 0.050 31.745 31.700 -0.008 0.000 1.513 11 K N 0.104 120.500 120.400 -0.006 0.000 1.974 11 K HA -0.081 4.239 4.320 -0.000 0.000 0.211 11 K C 1.230 177.829 176.600 -0.002 0.000 1.039 11 K CA 1.024 57.309 56.287 -0.003 0.000 0.947 11 K CB -0.576 31.922 32.500 -0.004 0.000 0.735 11 K HN 0.238 nan 8.250 nan 0.000 0.441 12 Q N 1.347 121.147 119.800 -0.001 0.000 3.181 12 Q HA 0.028 4.368 4.340 -0.000 0.000 0.293 12 Q C -0.235 175.768 176.000 0.004 0.000 1.406 12 Q CA 0.257 56.061 55.803 0.001 0.000 1.026 12 Q CB -0.004 28.737 28.738 0.005 0.000 1.630 12 Q HN 0.153 nan 8.270 nan 0.000 0.553 13 K N 1.015 121.417 120.400 0.005 0.000 2.596 13 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 13 K C -0.666 175.942 176.600 0.014 0.000 1.638 13 K CA -0.203 56.092 56.287 0.013 0.000 1.022 13 K CB 1.232 33.736 32.500 0.007 0.000 1.382 13 K HN 0.260 nan 8.250 nan 0.000 0.622 14 L N 1.985 123.211 121.223 0.006 0.000 2.527 14 L HA 0.362 4.702 4.340 -0.000 0.000 0.261 14 L C -1.459 175.411 176.870 -0.000 0.000 1.534 14 L CA 0.164 55.008 54.840 0.006 0.000 0.757 14 L CB 0.857 42.919 42.059 0.006 0.000 0.999 14 L HN 0.034 nan 8.230 nan 0.000 0.517 15 D N 1.208 121.606 120.400 -0.004 0.000 2.411 15 D HA 0.181 4.821 4.640 -0.000 0.000 0.239 15 D C 0.719 177.009 176.300 -0.015 0.000 1.307 15 D CA 0.027 54.022 54.000 -0.008 0.000 0.930 15 D CB 1.995 42.789 40.800 -0.009 0.000 1.395 15 D HN 0.159 nan 8.370 nan 0.000 0.536 16 E N 0.487 120.678 120.200 -0.014 0.000 3.221 16 E HA -0.229 4.121 4.350 -0.000 0.000 0.410 16 E C -0.512 176.070 176.600 -0.030 0.000 1.531 16 E CA 1.132 57.520 56.400 -0.020 0.000 1.285 16 E CB -1.002 28.684 29.700 -0.022 0.000 1.542 16 E HN 0.335 nan 8.360 nan 0.000 0.482 17 S N 1.857 117.529 115.700 -0.047 0.000 2.410 17 S HA 0.564 5.034 4.470 -0.000 0.000 0.304 17 S C 0.444 174.984 174.600 -0.101 0.000 1.095 17 S CA 0.209 58.363 58.200 -0.077 0.000 1.089 17 S CB 0.695 63.838 63.200 -0.095 0.000 0.968 17 S HN 0.419 nan 8.310 nan 0.000 0.480 18 M N 2.650 122.191 119.600 -0.098 0.000 3.069 18 M HA 0.502 4.982 4.480 -0.000 0.000 0.481 18 M C -1.424 174.851 176.300 -0.042 0.000 1.910 18 M CA -0.427 54.816 55.300 -0.094 0.000 0.829 18 M CB 0.033 32.605 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 0.831 5.001 4.170 -0.000 0.000 0.305 19 I C 0.515 176.698 176.117 0.111 0.000 0.683 19 I CA 2.420 63.771 61.300 0.085 0.000 2.888 19 I CB 0.759 38.844 38.000 0.142 0.000 1.592 19 I HN 1.213 nan 8.210 nan 0.000 0.512 20 A N 0.536 123.436 122.820 0.135 0.000 3.134 20 A HA 0.707 5.027 4.320 -0.000 0.000 0.200 20 A C 0.749 178.334 177.584 0.001 0.000 1.506 20 A CA 1.070 53.128 52.037 0.034 0.000 1.391 20 A CB -1.125 17.863 19.000 -0.021 0.000 1.156 20 A HN 2.189 nan 8.150 nan 0.000 0.432 21 A N -1.636 121.262 122.820 0.131 0.000 2.435 21 A HA 0.284 4.604 4.320 -0.000 0.000 0.686 21 A C -0.009 177.577 177.584 0.004 0.000 0.139 21 A CA 0.828 52.980 52.037 0.192 0.000 0.032 21 A CB -1.485 17.664 19.000 0.249 0.000 3.974 21 A HN 2.207 nan 8.150 nan 0.000 0.548 22 V N 1.879 121.916 119.914 0.204 0.000 2.925 22 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 22 V C 0.119 176.357 176.094 0.239 0.000 1.104 22 V CA 0.477 62.859 62.300 0.137 0.000 0.954 22 V CB 1.920 33.861 31.823 0.197 0.000 1.022 22 V HN 2.763 nan 8.190 nan 0.000 0.427 23 A N 4.596 127.450 122.820 0.057 0.000 2.547 23 A HA 0.833 5.153 4.320 -0.000 0.000 0.297 23 A C -1.589 175.864 177.584 -0.218 0.000 1.056 23 A CA -0.221 51.853 52.037 0.061 0.000 0.688 23 A CB 1.503 20.576 19.000 0.121 0.000 1.282 23 A HN 1.022 nan 8.150 nan 0.000 0.400 24 Y N 1.069 121.419 120.300 0.082 0.000 2.830 24 Y HA 0.157 4.707 4.550 -0.000 0.000 0.248 24 Y C 0.671 176.585 175.900 0.023 0.000 1.119 24 Y CA -0.668 57.494 58.100 0.103 0.000 1.164 24 Y CB 0.284 38.856 38.460 0.186 0.000 1.237 24 Y HN 0.835 nan 8.280 nan 0.000 0.598 25 N N 0.949 119.574 118.700 -0.126 0.000 2.237 25 N HA -0.065 4.675 4.740 -0.000 0.000 0.222 25 N C 0.105 175.421 175.510 -0.322 0.000 1.311 25 N CA -0.131 52.621 53.050 -0.498 0.000 0.880 25 N CB 0.420 38.513 38.487 -0.656 0.000 1.106 25 N HN 0.023 nan 8.380 nan 0.000 0.435 26 K N 1.938 122.104 120.400 -0.390 0.000 2.367 26 K HA -0.145 4.175 4.320 -0.000 0.000 0.275 26 K C -0.747 175.815 176.600 -0.064 0.000 1.125 26 K CA 0.584 56.774 56.287 -0.162 0.000 1.133 26 K CB -0.658 31.764 32.500 -0.129 0.000 0.875 26 K HN 0.495 nan 8.250 nan 0.000 0.467 27 E N 2.209 122.401 120.200 -0.013 0.000 2.246 27 E HA -0.309 4.041 4.350 -0.000 0.000 0.211 27 E C -1.045 175.560 176.600 0.009 0.000 1.278 27 E CA 0.737 57.145 56.400 0.013 0.000 0.694 27 E CB -1.416 28.300 29.700 0.027 0.000 1.166 27 E HN 0.733 nan 8.360 nan 0.000 0.370 28 N N 0.509 119.197 118.700 -0.020 0.000 3.111 28 N HA 0.121 4.861 4.740 -0.000 0.000 0.200 28 N C -0.732 174.715 175.510 -0.105 0.000 1.464 28 N CA -0.072 52.963 53.050 -0.025 0.000 0.758 28 N CB 0.475 38.960 38.487 -0.003 0.000 1.548 28 N HN 0.280 nan 8.380 nan 0.000 0.595 29 N N 0.998 119.590 118.700 -0.180 0.000 1.759 29 N HA 0.427 5.167 4.740 -0.000 0.000 0.238 29 N C -0.585 174.653 175.510 -0.454 0.000 1.121 29 N CA 0.526 53.319 53.050 -0.428 0.000 1.044 29 N CB 0.268 38.532 38.487 -0.373 0.000 1.412 29 N HN 0.021 nan 8.380 nan 0.000 0.473 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 -0.510 175.276 176.094 -0.514 0.000 0.682 30 V CA 0.672 62.687 62.300 -0.477 0.000 2.101 30 V CB -1.003 30.441 31.823 -0.632 0.000 2.498 30 V HN 0.646 nan 8.190 nan 0.000 0.519 31 S N 1.087 116.504 115.700 -0.471 0.000 2.653 31 S HA 0.714 5.184 4.470 -0.000 0.000 0.272 31 S C -0.271 174.168 174.600 -0.268 0.000 1.221 31 S CA -0.647 57.367 58.200 -0.311 0.000 1.149 31 S CB 0.096 63.179 63.200 -0.195 0.000 1.029 31 S HN 0.551 nan 8.310 nan 0.000 0.481 32 F N 2.970 122.918 119.950 -0.002 0.000 2.119 32 F HA 0.689 5.216 4.527 -0.000 0.000 0.187 32 F C 1.727 177.540 175.800 0.021 0.000 0.689 32 F CA 0.825 58.837 58.000 0.020 0.000 1.117 32 F CB -0.333 38.697 39.000 0.050 0.000 2.200 32 F HN 0.650 nan 8.300 nan 0.000 0.659 33 A N -1.698 121.305 122.820 0.304 0.000 1.950 33 A HA 0.531 4.851 4.320 -0.000 0.000 0.132 33 A C -0.730 176.937 177.584 0.138 0.000 1.544 33 A CA 0.053 52.188 52.037 0.164 0.000 2.723 33 A CB -0.249 18.814 19.000 0.104 0.000 2.842 33 A HN 0.539 nan 8.150 nan 0.000 1.249 34 L N -0.001 121.271 121.223 0.081 0.000 0.584 34 L HA -0.144 4.196 4.340 -0.000 0.000 0.356 34 L C -0.752 176.020 176.870 -0.163 0.000 0.987 34 L CA 0.018 54.884 54.840 0.044 0.000 1.223 34 L CB -0.691 41.508 42.059 0.234 0.000 0.010 34 L HN 0.806 nan 8.230 nan 0.000 0.091 35 D N 0.708 120.891 120.400 -0.363 0.000 2.132 35 D HA 0.297 4.937 4.640 -0.000 0.000 0.265 35 D C 0.556 176.116 176.300 -1.233 0.000 1.194 35 D CA 0.114 53.758 54.000 -0.593 0.000 0.988 35 D CB 0.176 40.713 40.800 -0.438 0.000 1.167 35 D HN 0.489 nan 8.370 nan 0.000 0.517 36 R N -0.080 119.777 120.500 -1.072 0.000 3.021 36 R HA 0.073 4.413 4.340 -0.000 0.000 0.206 36 R C -0.060 176.075 176.300 -0.274 0.000 1.593 36 R CA -0.170 55.421 56.100 -0.849 0.000 1.243 36 R CB 0.274 30.386 30.300 -0.314 0.000 1.573 36 R HN 0.317 nan 8.270 nan 0.000 0.640 37 K N 0.661 121.024 120.400 -0.062 0.000 2.786 37 K HA 0.355 4.675 4.320 -0.000 0.000 0.224 37 K C 0.560 177.317 176.600 0.263 0.000 1.089 37 K CA 0.694 57.056 56.287 0.126 0.000 1.162 37 K CB 0.306 32.890 32.500 0.141 0.000 1.585 37 K HN 0.242 nan 8.250 nan 0.000 0.466 38 A N 1.367 124.395 122.820 0.347 0.000 3.019 38 A HA 0.280 4.600 4.320 -0.000 0.000 0.262 38 A C -0.901 176.780 177.584 0.160 0.000 1.509 38 A CA -0.273 51.874 52.037 0.184 0.000 1.159 38 A CB -0.806 18.240 19.000 0.078 0.000 1.042 38 A HN 0.310 nan 8.150 nan 0.000 0.641 39 F N 0.559 120.508 119.950 -0.000 0.000 2.366 39 F HA 0.386 4.913 4.527 -0.000 0.000 0.328 39 F C 0.431 176.236 175.800 0.009 0.000 1.180 39 F CA -0.699 57.300 58.000 -0.002 0.000 1.232 39 F CB 0.754 39.751 39.000 -0.006 0.000 1.513 39 F HN 0.345 nan 8.300 nan 0.000 0.540 40 D N 0.423 120.881 120.400 0.098 0.000 4.559 40 D HA 0.008 4.648 4.640 -0.000 0.000 0.212 40 D C 0.616 176.946 176.300 0.050 0.000 1.399 40 D CA 0.092 54.142 54.000 0.083 0.000 0.822 40 D CB -0.119 40.736 40.800 0.093 0.000 1.402 40 D HN 0.229 nan 8.370 nan 0.000 0.901 41 R N -0.051 120.456 120.500 0.011 0.000 2.552 41 R HA 0.602 4.942 4.340 -0.000 0.000 0.314 41 R C 1.076 177.387 176.300 0.019 0.000 1.041 41 R CA 0.630 56.729 56.100 -0.000 0.000 1.076 41 R CB 0.156 30.432 30.300 -0.040 0.000 1.290 41 R HN 0.165 nan 8.270 nan 0.000 0.563 42 A N 0.132 122.985 122.820 0.054 0.000 2.260 42 A HA 0.032 4.352 4.320 -0.000 0.000 0.208 42 A C 0.096 177.766 177.584 0.144 0.000 1.588 42 A CA 0.202 52.299 52.037 0.101 0.000 0.600 42 A CB -0.556 18.517 19.000 0.122 0.000 1.142 42 A HN 0.304 nan 8.150 nan 0.000 0.494 43 F N 1.283 121.245 119.950 0.019 0.000 2.613 43 F HA 0.342 4.869 4.527 -0.000 0.000 0.341 43 F C 1.263 177.070 175.800 0.012 0.000 1.288 43 F CA 0.237 58.247 58.000 0.016 0.000 1.103 43 F CB -0.129 38.882 39.000 0.017 0.000 1.423 43 F HN 0.310 nan 8.300 nan 0.000 0.651 44 R N 1.628 122.019 120.500 -0.181 0.000 4.897 44 R HA 0.123 4.463 4.340 -0.000 0.000 0.090 44 R C -0.637 175.543 176.300 -0.200 0.000 0.661 44 R CA -0.206 55.800 56.100 -0.158 0.000 1.205 44 R CB 0.535 30.807 30.300 -0.047 0.000 1.492 44 R HN 0.421 nan 8.270 nan 0.000 0.398 45 Q N 0.571 120.298 119.800 -0.122 0.000 3.405 45 Q HA 0.079 4.419 4.340 -0.000 0.000 0.184 45 Q C -1.567 174.410 176.000 -0.038 0.000 0.784 45 Q CA 0.159 55.904 55.803 -0.096 0.000 0.963 45 Q CB 1.004 29.699 28.738 -0.072 0.000 1.539 45 Q HN 0.250 nan 8.270 nan 0.000 0.486 46 Q N -0.016 119.765 119.800 -0.031 0.000 1.256 46 Q HA 0.064 4.404 4.340 -0.000 0.000 0.123 46 Q C -1.081 174.935 176.000 0.026 0.000 0.737 46 Q CA 0.540 56.346 55.803 0.005 0.000 0.597 46 Q CB 0.125 28.884 28.738 0.035 0.000 1.080 46 Q HN 0.367 nan 8.270 nan 0.000 0.317 47 S N 0.620 116.334 115.700 0.023 0.000 3.355 47 S HA 0.197 4.667 4.470 -0.000 0.000 0.293 47 S C 0.456 175.092 174.600 0.060 0.000 1.197 47 S CA 1.326 59.577 58.200 0.086 0.000 1.117 47 S CB -0.748 62.530 63.200 0.129 0.000 1.587 47 S HN 0.470 nan 8.310 nan 0.000 0.536 48 T N 1.631 116.220 114.554 0.058 0.000 8.985 48 T HA -0.200 4.150 4.350 -0.000 0.000 0.339 48 T C 0.523 175.217 174.700 -0.010 0.000 1.929 48 T CA 1.972 64.091 62.100 0.031 0.000 2.929 48 T CB -2.011 66.875 68.868 0.030 0.000 2.454 48 T HN 0.687 nan 8.240 nan 0.000 1.140 49 T N 2.828 117.371 114.554 -0.018 0.000 2.771 49 T HA 0.454 4.804 4.350 -0.000 0.000 0.277 49 T C 0.947 175.590 174.700 -0.094 0.000 0.919 49 T CA 0.702 62.773 62.100 -0.049 0.000 1.163 49 T CB 0.126 68.965 68.868 -0.048 0.000 0.876 49 T HN 1.256 nan 8.240 nan 0.000 0.545 50 G N 2.616 111.342 108.800 -0.124 0.000 2.781 50 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.683 50 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.683 50 G C -0.745 174.020 174.900 -0.224 0.000 1.390 50 G CA -0.543 44.420 45.100 -0.227 0.000 0.850 50 G HN 1.327 nan 8.290 nan 0.000 0.557 51 L N -3.046 117.988 121.223 -0.315 0.000 2.666 51 L HA 0.675 5.015 4.340 -0.000 0.000 0.258 51 L C 0.018 176.778 176.870 -0.183 0.000 0.991 51 L CA -1.269 53.469 54.840 -0.171 0.000 0.916 51 L CB 0.396 42.424 42.059 -0.053 0.000 1.199 51 L HN 0.449 nan 8.230 nan 0.000 0.439 52 F N 1.707 121.681 119.950 0.040 0.000 2.192 52 F HA 0.410 4.937 4.527 -0.000 0.000 0.187 52 F C 1.386 177.212 175.800 0.044 0.000 0.671 52 F CA 0.533 58.550 58.000 0.029 0.000 1.101 52 F CB 0.085 39.090 39.000 0.009 0.000 2.219 52 F HN 0.753 nan 8.300 nan 0.000 0.677 53 D N -1.783 118.794 120.400 0.294 0.000 2.989 53 D HA 0.355 4.995 4.640 -0.000 0.000 0.284 53 D C -0.123 176.248 176.300 0.119 0.000 1.212 53 D CA -0.171 53.928 54.000 0.164 0.000 1.055 53 D CB 1.836 42.698 40.800 0.104 0.000 1.351 53 D HN 0.375 nan 8.370 nan 0.000 0.611 54 I N -1.912 118.700 120.570 0.070 0.000 5.362 54 I HA 0.023 4.193 4.170 -0.000 0.000 0.359 54 I C -0.860 175.255 176.117 -0.003 0.000 1.172 54 I CA 0.712 62.033 61.300 0.034 0.000 1.577 54 I CB 0.482 38.521 38.000 0.066 0.000 1.845 54 I HN 0.577 nan 8.210 nan 0.000 0.632 55 T N 1.271 115.820 114.554 -0.009 0.000 3.102 55 T HA -0.088 4.262 4.350 -0.000 0.000 0.447 55 T C -0.041 174.631 174.700 -0.047 0.000 0.772 55 T CA 0.693 62.773 62.100 -0.032 0.000 2.328 55 T CB -1.752 67.096 68.868 -0.033 0.000 1.672 55 T HN 0.156 nan 8.240 nan 0.000 0.625 56 V N 1.905 121.787 119.914 -0.053 0.000 2.881 56 V HA 0.177 4.297 4.120 -0.000 0.000 0.303 56 V C 1.275 177.318 176.094 -0.084 0.000 1.070 56 V CA -0.535 61.705 62.300 -0.099 0.000 1.074 56 V CB 1.443 33.210 31.823 -0.093 0.000 1.012 56 V HN 0.765 nan 8.190 nan 0.000 0.482 57 E N 2.172 122.306 120.200 -0.110 0.000 2.175 57 E HA 0.270 4.620 4.350 -0.000 0.000 0.247 57 E C 0.963 177.551 176.600 -0.019 0.000 1.259 57 E CA 0.866 57.232 56.400 -0.057 0.000 0.969 57 E CB -0.723 28.947 29.700 -0.051 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 0.280 175.174 174.900 -0.010 0.000 2.090 58 G CA -0.398 44.701 45.100 -0.002 0.000 1.588 58 G HN 0.828 nan 8.290 nan 0.000 0.520 59 G N -0.467 108.330 108.800 -0.005 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 -0.269 174.586 174.900 -0.076 0.000 1.269 59 G CA 1.045 46.128 45.100 -0.028 0.000 0.959 59 G HN 1.310 nan 8.290 nan 0.000 0.478 60 E N -1.763 118.351 120.200 -0.144 0.000 8.077 60 E HA -0.133 4.217 4.350 -0.000 0.000 0.162 60 E C -0.448 175.942 176.600 -0.350 0.000 1.458 60 E CA 1.168 57.375 56.400 -0.321 0.000 2.527 60 E CB -0.851 28.514 29.700 -0.558 0.000 1.500 60 E HN 0.682 nan 8.360 nan 0.000 0.455 61 T N 0.579 114.789 114.554 -0.574 0.000 3.842 61 T HA 0.508 4.858 4.350 -0.000 0.000 0.336 61 T C -1.445 172.996 174.700 -0.433 0.000 0.900 61 T CA -0.618 61.271 62.100 -0.352 0.000 1.022 61 T CB 0.091 68.855 68.868 -0.173 0.000 1.068 61 T HN 0.304 nan 8.240 nan 0.000 0.464 62 F N 3.362 123.343 119.950 0.052 0.000 2.427 62 F HA 0.448 4.975 4.527 -0.000 0.000 0.348 62 F C -1.613 174.239 175.800 0.087 0.000 1.125 62 F CA -2.265 55.768 58.000 0.054 0.000 0.989 62 F CB 1.362 40.393 39.000 0.053 0.000 1.165 62 F HN 0.306 nan 8.300 nan 0.000 0.442 63 P HA -0.043 nan 4.420 nan 0.000 0.210 63 P C 0.111 177.537 177.300 0.210 0.000 1.189 63 P CA 1.803 65.010 63.100 0.178 0.000 0.920 63 P CB -0.046 31.718 31.700 0.107 0.000 0.782 64 A N -2.930 119.978 122.820 0.146 0.000 6.848 64 A HA -0.124 4.196 4.320 -0.000 0.000 0.247 64 A C 0.005 177.677 177.584 0.147 0.000 2.199 64 A CA 0.458 52.553 52.037 0.096 0.000 0.681 64 A CB -1.543 17.480 19.000 0.037 0.000 1.069 64 A HN 0.127 nan 8.150 nan 0.000 0.381 65 L N -1.826 119.487 121.223 0.150 0.000 2.876 65 L HA 0.606 4.946 4.340 -0.000 0.000 0.227 65 L C 2.179 179.243 176.870 0.324 0.000 2.036 65 L CA 0.684 55.628 54.840 0.174 0.000 2.532 65 L CB -0.043 42.064 42.059 0.081 0.000 2.567 65 L HN 1.442 nan 8.230 nan 0.000 0.601 66 V N -2.342 117.723 119.914 0.252 0.000 3.379 66 V HA 0.285 4.405 4.120 -0.000 0.000 0.249 66 V C 0.731 177.010 176.094 0.308 0.000 1.184 66 V CA 0.312 62.783 62.300 0.286 0.000 1.106 66 V CB -0.129 31.805 31.823 0.185 0.000 0.826 66 V HN 0.816 nan 8.190 nan 0.000 0.465 67 K N 1.025 121.588 120.400 0.272 0.000 4.868 67 K HA -0.103 4.217 4.320 -0.000 0.000 0.324 67 K C 0.339 177.046 176.600 0.179 0.000 0.971 67 K CA 0.319 56.778 56.287 0.286 0.000 1.034 67 K CB -1.496 31.184 32.500 0.301 0.000 1.672 67 K HN 2.133 nan 8.250 nan 0.000 0.426 68 A N 0.017 122.923 122.820 0.144 0.000 6.182 68 A HA -0.207 4.113 4.320 -0.000 0.000 0.285 68 A C 0.019 177.642 177.584 0.065 0.000 1.979 68 A CA 0.906 52.991 52.037 0.081 0.000 0.740 68 A CB -0.808 18.218 19.000 0.044 0.000 1.172 68 A HN 1.156 nan 8.150 nan 0.000 0.388 69 V N -1.678 118.230 119.914 -0.010 0.000 3.158 69 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 69 V C 0.826 176.886 176.094 -0.057 0.000 1.181 69 V CA 0.350 62.632 62.300 -0.030 0.000 1.054 69 V CB 1.741 33.485 31.823 -0.133 0.000 1.085 69 V HN 1.313 nan 8.190 nan 0.000 0.446 70 Q N -0.332 119.439 119.800 -0.048 0.000 1.786 70 Q HA 0.108 4.448 4.340 -0.000 0.000 0.175 70 Q C 0.811 176.792 176.000 -0.030 0.000 0.661 70 Q CA 0.485 56.260 55.803 -0.047 0.000 0.747 70 Q CB 0.399 29.110 28.738 -0.044 0.000 1.206 70 Q HN 0.733 nan 8.270 nan 0.000 0.386 71 M N 1.346 120.940 119.600 -0.009 0.000 7.319 71 M HA -0.244 4.236 4.480 -0.000 0.000 0.313 71 M C -1.062 175.240 176.300 0.003 0.000 0.480 71 M CA 2.613 57.918 55.300 0.008 0.000 1.311 71 M CB -1.216 31.390 32.600 0.011 0.000 0.421 71 M HN 0.488 nan 8.290 nan 0.000 0.852 72 D N 0.676 121.079 120.400 0.006 0.000 2.819 72 D HA 0.313 4.953 4.640 -0.000 0.000 0.232 72 D C -1.359 174.942 176.300 0.002 0.000 1.160 72 D CA -0.450 53.553 54.000 0.006 0.000 0.858 72 D CB 1.349 42.157 40.800 0.013 0.000 1.610 72 D HN 0.654 nan 8.370 nan 0.000 0.481 73 K N 3.487 123.888 120.400 0.001 0.000 2.416 73 K HA 0.030 4.350 4.320 -0.000 0.000 0.283 73 K C 1.003 177.603 176.600 0.001 0.000 1.037 73 K CA -0.078 56.208 56.287 -0.001 0.000 0.995 73 K CB 0.692 33.191 32.500 -0.001 0.000 0.938 73 K HN 0.552 nan 8.250 nan 0.000 0.475 74 R N 1.593 122.093 120.500 0.000 0.000 1.207 74 R HA -0.223 4.117 4.340 -0.000 0.000 0.017 74 R C 0.255 176.558 176.300 0.005 0.000 0.961 74 R CA 2.227 58.328 56.100 0.002 0.000 1.977 74 R CB -1.321 28.980 30.300 0.002 0.000 0.138 74 R HN 0.843 nan 8.270 nan 0.000 0.729 75 K N 0.825 121.229 120.400 0.007 0.000 2.867 75 K HA 0.020 4.340 4.320 -0.000 0.000 0.318 75 K C 1.302 177.910 176.600 0.013 0.000 1.081 75 K CA 1.426 57.718 56.287 0.010 0.000 1.275 75 K CB -0.230 32.276 32.500 0.010 0.000 1.472 75 K HN 0.681 nan 8.250 nan 0.000 0.514 76 R N -1.325 119.184 120.500 0.015 0.000 2.486 76 R HA 0.347 4.687 4.340 -0.000 0.000 0.388 76 R C -0.672 175.641 176.300 0.023 0.000 0.810 76 R CA -0.116 55.996 56.100 0.020 0.000 1.057 76 R CB 0.035 30.349 30.300 0.022 0.000 1.670 76 R HN 0.212 nan 8.270 nan 0.000 0.551 77 A N 3.262 126.093 122.820 0.019 0.000 2.880 77 A HA 0.404 4.724 4.320 -0.000 0.000 0.328 77 A C -2.193 175.405 177.584 0.024 0.000 1.440 77 A CA -1.793 50.257 52.037 0.021 0.000 1.068 77 A CB 0.062 19.071 19.000 0.016 0.000 1.163 77 A HN 0.139 nan 8.150 nan 0.000 0.510 78 P HA -0.073 nan 4.420 nan 0.000 0.247 78 P C 0.091 177.409 177.300 0.030 0.000 1.141 78 P CA 0.546 63.660 63.100 0.025 0.000 0.858 78 P CB 0.002 31.721 31.700 0.032 0.000 0.804 79 I N 2.897 123.485 120.570 0.029 0.000 3.060 79 I HA 0.020 4.190 4.170 -0.000 0.000 0.285 79 I C 1.659 177.815 176.117 0.066 0.000 1.190 79 I CA -0.393 60.938 61.300 0.053 0.000 1.363 79 I CB -0.603 37.425 38.000 0.046 0.000 1.396 79 I HN 0.481 nan 8.210 nan 0.000 0.607 80 H N 3.686 122.777 119.070 0.036 0.000 3.157 80 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 80 H C 0.145 175.502 175.328 0.048 0.000 0.961 80 H CA 0.166 56.243 56.048 0.048 0.000 1.428 80 H CB 1.030 30.823 29.762 0.053 0.000 1.459 80 H HN 0.307 nan 8.280 nan 0.000 0.566 81 V N 5.357 124.825 119.914 -0.743 0.000 2.355 81 V HA 0.061 4.181 4.120 -0.000 0.000 0.224 81 V C 0.487 176.334 176.094 -0.411 0.000 1.073 81 V CA 0.997 63.017 62.300 -0.467 0.000 1.059 81 V CB -0.112 31.555 31.823 -0.258 0.000 0.678 81 V HN 0.791 nan 8.190 nan 0.000 0.479 82 D N -3.158 117.043 120.400 -0.332 0.000 2.940 82 D HA 0.370 5.010 4.640 -0.000 0.000 0.304 82 D C -1.963 174.475 176.300 0.230 0.000 1.255 82 D CA -0.304 53.727 54.000 0.051 0.000 0.734 82 D CB 1.702 42.513 40.800 0.018 0.000 1.261 82 D HN 0.113 nan 8.370 nan 0.000 0.436 83 F N 1.839 121.838 119.950 0.081 0.000 3.127 83 F HA 0.337 4.864 4.527 -0.000 0.000 0.356 83 F C -2.034 173.868 175.800 0.171 0.000 1.208 83 F CA -0.572 57.507 58.000 0.132 0.000 1.250 83 F CB 0.080 39.181 39.000 0.169 0.000 1.581 83 F HN 0.200 nan 8.300 nan 0.000 0.691 84 Y N 5.647 125.783 120.300 -0.274 0.000 2.336 84 Y HA 0.658 5.208 4.550 -0.000 0.000 0.331 84 Y C 0.132 175.641 175.900 -0.651 0.000 1.211 84 Y CA -0.011 57.910 58.100 -0.299 0.000 1.346 84 Y CB 1.177 39.571 38.460 -0.109 0.000 1.271 84 Y HN 0.546 nan 8.280 nan 0.000 0.538 85 M N 3.634 123.199 119.600 -0.059 0.000 2.182 85 M HA 0.219 4.699 4.480 -0.000 0.000 0.266 85 M C -1.116 175.135 176.300 -0.080 0.000 0.989 85 M CA -0.996 54.178 55.300 -0.209 0.000 1.003 85 M CB 1.539 33.926 32.600 -0.354 0.000 1.812 85 M HN 0.340 nan 8.290 nan 0.000 0.472 86 V N 0.795 120.669 119.914 -0.066 0.000 2.459 86 V HA 0.258 4.378 4.120 -0.000 0.000 0.255 86 V C 0.228 176.258 176.094 -0.106 0.000 1.015 86 V CA 0.617 62.891 62.300 -0.044 0.000 1.163 86 V CB -0.903 30.901 31.823 -0.031 0.000 1.109 86 V HN 1.021 nan 8.190 nan 0.000 0.473 87 T N 4.080 118.505 114.554 -0.215 0.000 3.795 87 T HA 0.360 4.710 4.350 -0.000 0.000 0.215 87 T C -1.332 173.021 174.700 -0.578 0.000 0.588 87 T CA -0.263 61.636 62.100 -0.335 0.000 1.174 87 T CB -0.387 68.191 68.868 -0.483 0.000 1.136 87 T HN 0.651 nan 8.240 nan 0.000 0.538 88 Y N 1.582 121.870 120.300 -0.020 0.000 2.517 88 Y HA 0.446 4.996 4.550 -0.000 0.000 0.328 88 Y C 1.424 177.324 175.900 0.000 0.000 1.130 88 Y CA -0.341 57.758 58.100 -0.001 0.000 1.280 88 Y CB 0.882 39.355 38.460 0.022 0.000 1.101 88 Y HN 0.593 nan 8.280 nan 0.000 0.610 89 G N 1.547 110.384 108.800 0.062 0.000 3.372 89 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.367 89 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.367 89 G C 0.719 175.650 174.900 0.050 0.000 2.118 89 G CA 1.948 47.079 45.100 0.051 0.000 2.394 89 G HN 0.544 nan 8.290 nan 0.000 0.911 90 E N 0.428 120.503 120.200 -0.208 0.000 3.124 90 E HA 0.255 4.605 4.350 -0.000 0.000 0.331 90 E C -1.743 174.804 176.600 -0.089 0.000 1.139 90 E CA -0.778 55.558 56.400 -0.106 0.000 0.949 90 E CB 0.639 30.301 29.700 -0.063 0.000 1.423 90 E HN 0.498 nan 8.360 nan 0.000 0.388 91 P HA 0.283 nan 4.420 nan 0.000 0.302 91 P C 0.187 177.491 177.300 0.007 0.000 1.301 91 P CA -0.312 62.732 63.100 -0.093 0.000 0.745 91 P CB 0.703 32.256 31.700 -0.244 0.000 1.331 92 V N -5.285 114.631 119.914 0.004 0.000 5.071 92 V HA 0.529 4.649 4.120 -0.000 0.000 0.300 92 V C -0.384 175.744 176.094 0.057 0.000 1.520 92 V CA -0.617 61.703 62.300 0.033 0.000 0.822 92 V CB -0.461 31.363 31.823 0.002 0.000 1.318 92 V HN 0.808 nan 8.190 nan 0.000 0.446 93 E N -0.876 119.345 120.200 0.034 0.000 6.822 93 E HA -0.080 4.270 4.350 -0.000 0.000 0.220 93 E C -1.182 175.454 176.600 0.060 0.000 1.203 93 E CA 0.286 56.707 56.400 0.035 0.000 1.484 93 E CB -0.473 29.241 29.700 0.022 0.000 0.945 93 E HN 0.789 nan 8.360 nan 0.000 0.289 94 V N 2.997 122.935 119.914 0.040 0.000 2.919 94 V HA 0.566 4.686 4.120 -0.000 0.000 0.316 94 V C 0.264 176.376 176.094 0.031 0.000 1.077 94 V CA -0.066 62.258 62.300 0.040 0.000 0.977 94 V CB 2.003 33.842 31.823 0.027 0.000 1.039 94 V HN 0.532 nan 8.190 nan 0.000 0.441 95 S N 1.963 117.685 115.700 0.037 0.000 2.252 95 S HA 0.438 4.908 4.470 -0.000 0.000 0.180 95 S C -0.668 173.959 174.600 0.046 0.000 1.534 95 S CA -0.358 57.862 58.200 0.035 0.000 1.141 95 S CB 0.127 63.356 63.200 0.049 0.000 1.122 95 S HN 0.503 nan 8.310 nan 0.000 0.475 96 V N 6.906 126.841 119.914 0.035 0.000 2.326 96 V HA 0.308 4.428 4.120 -0.000 0.000 0.254 96 V C -0.940 175.178 176.094 0.039 0.000 1.022 96 V CA -1.382 60.941 62.300 0.037 0.000 1.074 96 V CB 0.594 32.433 31.823 0.026 0.000 1.305 96 V HN 0.594 nan 8.190 nan 0.000 0.506 97 P HA -0.251 nan 4.420 nan 0.000 0.226 97 P C 0.481 177.829 177.300 0.080 0.000 1.154 97 P CA 1.651 64.793 63.100 0.071 0.000 0.918 97 P CB 0.159 31.921 31.700 0.104 0.000 0.790 98 V N -0.423 119.539 119.914 0.081 0.000 3.585 98 V HA -0.196 3.924 4.120 -0.000 0.000 0.489 98 V C 0.620 176.800 176.094 0.143 0.000 0.682 98 V CA 0.772 63.121 62.300 0.081 0.000 2.013 98 V CB -2.363 29.481 31.823 0.035 0.000 2.442 98 V HN 0.540 nan 8.190 nan 0.000 0.504 99 H N 3.379 122.463 119.070 0.023 0.000 3.039 99 H HA 0.893 5.449 4.556 -0.000 0.000 0.234 99 H C 0.606 175.944 175.328 0.017 0.000 1.570 99 H CA 0.427 56.492 56.048 0.027 0.000 1.674 99 H CB 1.834 31.616 29.762 0.032 0.000 1.538 99 H HN 1.029 nan 8.280 nan 0.000 0.963 100 T N -0.728 113.600 114.554 -0.376 0.000 3.293 100 T HA 0.540 4.890 4.350 -0.000 0.000 0.320 100 T C -1.400 173.185 174.700 -0.192 0.000 0.995 100 T CA -0.870 61.076 62.100 -0.257 0.000 1.041 100 T CB 0.652 69.354 68.868 -0.277 0.000 1.058 100 T HN 0.531 nan 8.240 nan 0.000 0.453 101 T N 1.826 116.365 114.554 -0.025 0.000 3.105 101 T HA 0.853 5.203 4.350 -0.000 0.000 0.321 101 T C 0.159 174.873 174.700 0.023 0.000 1.135 101 T CA 0.008 62.129 62.100 0.036 0.000 1.053 101 T CB 1.383 70.328 68.868 0.130 0.000 1.133 101 T HN 1.728 nan 8.240 nan 0.000 0.463 102 G N 1.509 110.320 108.800 0.018 0.000 2.315 102 G HA2 0.074 4.034 3.960 -0.000 0.000 0.296 102 G HA3 0.074 4.034 3.960 -0.000 0.000 0.296 102 G C -0.120 174.784 174.900 0.007 0.000 1.289 102 G CA -0.537 44.571 45.100 0.013 0.000 0.996 102 G HN 0.690 nan 8.290 nan 0.000 0.487 103 R N 0.191 120.694 120.500 0.006 0.000 2.297 103 R HA 0.356 4.696 4.340 -0.000 0.000 0.197 103 R C 0.994 177.295 176.300 0.001 0.000 0.943 103 R CA 1.284 57.386 56.100 0.004 0.000 1.038 103 R CB -0.452 29.851 30.300 0.005 0.000 0.957 103 R HN 1.771 nan 8.270 nan 0.000 0.484 104 S N 1.272 116.972 115.700 -0.001 0.000 3.516 104 S HA -0.151 4.319 4.470 -0.000 0.000 0.562 104 S C -0.385 174.215 174.600 -0.000 0.000 0.655 104 S CA 0.196 58.394 58.200 -0.003 0.000 1.400 104 S CB -0.561 62.635 63.200 -0.007 0.000 0.946 104 S HN 0.569 nan 8.310 nan 0.000 0.871 105 Q N 2.927 122.729 119.800 0.002 0.000 3.254 105 Q HA 0.310 4.650 4.340 -0.000 0.000 0.315 105 Q C 1.538 177.541 176.000 0.005 0.000 1.405 105 Q CA 0.355 56.161 55.803 0.005 0.000 0.966 105 Q CB -0.104 28.639 28.738 0.007 0.000 1.706 105 Q HN 0.753 nan 8.270 nan 0.000 0.525 106 G N 1.122 109.923 108.800 0.002 0.000 2.762 106 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.209 106 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.209 106 G C 0.511 175.413 174.900 0.003 0.000 1.134 106 G CA -0.290 44.812 45.100 0.002 0.000 0.781 106 G HN 0.508 nan 8.290 nan 0.000 0.528 107 E N 1.306 121.508 120.200 0.003 0.000 2.676 107 E HA 0.208 4.558 4.350 -0.000 0.000 0.318 107 E C 1.128 177.731 176.600 0.004 0.000 1.514 107 E CA -0.149 56.253 56.400 0.003 0.000 1.667 107 E CB 0.345 30.046 29.700 0.003 0.000 1.336 107 E HN 0.318 nan 8.360 nan 0.000 0.492 108 V N -2.568 117.350 119.914 0.006 0.000 3.484 108 V HA 0.121 4.241 4.120 -0.000 0.000 0.252 108 V C 1.329 177.427 176.094 0.007 0.000 1.282 108 V CA 0.049 62.353 62.300 0.007 0.000 1.104 108 V CB 0.556 32.384 31.823 0.009 0.000 0.868 108 V HN 0.259 nan 8.190 nan 0.000 0.457 109 Q N 0.549 120.353 119.800 0.007 0.000 2.399 109 Q HA 0.400 4.740 4.340 -0.000 0.000 0.205 109 Q C 0.863 176.867 176.000 0.005 0.000 0.733 109 Q CA 1.128 56.935 55.803 0.007 0.000 0.916 109 Q CB 1.915 30.659 28.738 0.009 0.000 1.299 109 Q HN 0.838 nan 8.270 nan 0.000 0.455 110 G N -0.013 108.791 108.800 0.005 0.000 1.932 110 G HA2 0.455 4.415 3.960 -0.000 0.000 0.260 110 G HA3 0.455 4.415 3.960 -0.000 0.000 0.260 110 G C -0.716 174.186 174.900 0.002 0.000 1.708 110 G CA 0.074 45.176 45.100 0.003 0.000 0.912 110 G HN 0.398 nan 8.290 nan 0.000 0.710 111 G N 0.841 109.642 108.800 0.000 0.000 2.380 111 G HA2 0.577 4.537 3.960 -0.000 0.000 0.305 111 G HA3 0.577 4.537 3.960 -0.000 0.000 0.305 111 G C -1.034 173.863 174.900 -0.004 0.000 1.672 111 G CA -0.810 44.288 45.100 -0.003 0.000 0.904 111 G HN 0.699 nan 8.290 nan 0.000 0.686 112 L N 1.003 122.221 121.223 -0.007 0.000 2.578 112 L HA 0.663 5.003 4.340 -0.000 0.000 0.259 112 L C 1.553 178.415 176.870 -0.013 0.000 1.082 112 L CA -0.810 54.025 54.840 -0.008 0.000 0.843 112 L CB 1.240 43.295 42.059 -0.008 0.000 1.535 112 L HN 0.582 nan 8.230 nan 0.000 0.510 113 V N 1.521 121.426 119.914 -0.015 0.000 2.975 113 V HA -0.154 3.966 4.120 -0.000 0.000 0.300 113 V C 0.331 176.406 176.094 -0.032 0.000 1.186 113 V CA -0.111 62.175 62.300 -0.023 0.000 1.311 113 V CB 0.206 32.014 31.823 -0.025 0.000 0.917 113 V HN 0.774 nan 8.190 nan 0.000 0.512 114 D N 5.739 126.113 120.400 -0.042 0.000 2.455 114 D HA -0.018 4.622 4.640 -0.000 0.000 0.265 114 D C 0.905 177.173 176.300 -0.055 0.000 1.284 114 D CA 0.022 53.991 54.000 -0.051 0.000 0.944 114 D CB 0.314 41.076 40.800 -0.062 0.000 1.121 114 D HN 0.394 nan 8.370 nan 0.000 0.525 115 I N 3.881 124.428 120.570 -0.039 0.000 2.286 115 I HA -0.120 4.050 4.170 -0.000 0.000 0.191 115 I C 1.202 177.305 176.117 -0.023 0.000 1.044 115 I CA 0.961 62.246 61.300 -0.026 0.000 1.359 115 I CB -1.758 36.236 38.000 -0.011 0.000 1.159 115 I HN 0.554 nan 8.210 nan 0.000 0.406 116 V N -1.019 118.896 119.914 0.001 0.000 3.532 116 V HA -0.176 3.944 4.120 -0.000 0.000 0.505 116 V C -0.113 176.019 176.094 0.064 0.000 0.682 116 V CA 0.540 62.859 62.300 0.032 0.000 2.056 116 V CB -1.477 30.343 31.823 -0.004 0.000 2.484 116 V HN 0.262 nan 8.190 nan 0.000 0.509 117 V N 3.534 123.533 119.914 0.142 0.000 3.380 117 V HA 0.277 4.397 4.120 -0.000 0.000 0.277 117 V C 1.020 177.171 176.094 0.095 0.000 1.590 117 V CA 0.849 63.201 62.300 0.087 0.000 1.019 117 V CB -0.115 31.729 31.823 0.035 0.000 0.828 117 V HN 1.156 nan 8.190 nan 0.000 0.427 118 H N 1.156 120.221 119.070 -0.009 0.000 2.540 118 H HA 0.217 4.773 4.556 -0.000 0.000 0.383 118 H C 0.874 176.197 175.328 -0.009 0.000 1.859 118 H CA 1.118 57.161 56.048 -0.009 0.000 1.451 118 H CB 0.075 29.832 29.762 -0.008 0.000 1.584 118 H HN 0.305 nan 8.280 nan 0.000 0.575 119 N N 0.080 118.861 118.700 0.136 0.000 2.658 119 N HA 0.172 4.912 4.740 -0.000 0.000 0.238 119 N C -1.984 173.554 175.510 0.047 0.000 1.495 119 N CA -0.023 53.059 53.050 0.053 0.000 0.883 119 N CB 0.350 38.838 38.487 0.002 0.000 1.463 119 N HN 0.164 nan 8.380 nan 0.000 0.531 120 L N 1.940 123.208 121.223 0.075 0.000 2.703 120 L HA 0.391 4.731 4.340 -0.000 0.000 0.257 120 L C -1.959 174.937 176.870 0.043 0.000 0.923 120 L CA -0.130 54.742 54.840 0.054 0.000 0.936 120 L CB 1.881 43.980 42.059 0.067 0.000 1.482 120 L HN 0.472 nan 8.230 nan 0.000 0.432 121 Q N 2.926 122.739 119.800 0.022 0.000 2.421 121 Q HA 0.522 4.862 4.340 -0.000 0.000 0.280 121 Q C -1.157 174.847 176.000 0.007 0.000 1.085 121 Q CA -0.535 55.273 55.803 0.008 0.000 0.807 121 Q CB 2.353 31.096 28.738 0.008 0.000 1.405 121 Q HN 0.552 nan 8.270 nan 0.000 0.419 122 I N 4.982 125.552 120.570 -0.000 0.000 2.471 122 I HA 0.199 4.369 4.170 -0.000 0.000 0.294 122 I C -0.297 175.822 176.117 0.002 0.000 1.123 122 I CA 0.670 61.970 61.300 0.000 0.000 1.336 122 I CB -0.074 37.924 38.000 -0.004 0.000 1.430 122 I HN 0.617 nan 8.210 nan 0.000 0.533 123 V N 4.882 124.799 119.914 0.005 0.000 3.629 123 V HA 0.695 4.815 4.120 -0.000 0.000 0.194 123 V C 1.320 177.417 176.094 0.004 0.000 1.343 123 V CA 0.539 62.843 62.300 0.006 0.000 1.292 123 V CB -0.615 31.214 31.823 0.010 0.000 1.287 123 V HN 1.184 nan 8.190 nan 0.000 0.554 124 A N -0.406 122.417 122.820 0.005 0.000 1.485 124 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 124 A C -1.044 176.540 177.584 -0.000 0.000 0.519 124 A CA 0.637 52.676 52.037 0.003 0.000 1.115 124 A CB -3.533 15.467 19.000 -0.000 0.000 1.457 124 A HN 1.015 nan 8.150 nan 0.000 0.718 125 P HA -0.066 nan 4.420 nan 0.000 0.218 125 P C 1.106 178.393 177.300 -0.022 0.000 1.008 125 P CA 1.898 64.990 63.100 -0.014 0.000 0.795 125 P CB -0.895 30.796 31.700 -0.015 0.000 0.655 126 G N 5.054 113.840 108.800 -0.023 0.000 2.957 126 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.207 126 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.207 126 G C -0.770 174.105 174.900 -0.042 0.000 1.389 126 G CA 1.332 46.416 45.100 -0.025 0.000 0.796 126 G HN 0.410 nan 8.290 nan 0.000 0.704 127 P HA 0.007 nan 4.420 nan 0.000 0.207 127 P C 0.579 177.777 177.300 -0.170 0.000 0.938 127 P CA 0.704 63.753 63.100 -0.085 0.000 0.948 127 P CB 0.134 31.788 31.700 -0.077 0.000 0.643 128 R N -1.550 118.816 120.500 -0.224 0.000 4.706 128 R HA 0.232 4.572 4.340 -0.000 0.000 0.289 128 R C -0.456 175.690 176.300 -0.258 0.000 0.971 128 R CA -0.125 55.746 56.100 -0.383 0.000 1.370 128 R CB 0.547 30.277 30.300 -0.949 0.000 1.266 128 R HN 0.096 nan 8.270 nan 0.000 0.563 129 R N 2.443 122.850 120.500 -0.154 0.000 4.762 129 R HA 0.418 4.758 4.340 -0.000 0.000 0.049 129 R C -0.492 175.786 176.300 -0.037 0.000 0.758 129 R CA 1.087 57.136 56.100 -0.086 0.000 1.873 129 R CB -0.080 30.179 30.300 -0.069 0.000 1.352 129 R HN 0.573 nan 8.270 nan 0.000 0.427 130 I N 1.885 122.439 120.570 -0.026 0.000 7.265 130 I HA -0.184 3.986 4.170 -0.000 0.000 0.126 130 I C -2.301 173.818 176.117 0.004 0.000 1.836 130 I CA -0.341 60.959 61.300 -0.000 0.000 2.040 130 I CB -0.911 37.103 38.000 0.023 0.000 3.621 130 I HN 0.187 nan 8.210 nan 0.000 0.170 131 P HA 0.090 nan 4.420 nan 0.000 0.278 131 P C -0.462 176.841 177.300 0.005 0.000 1.270 131 P CA -0.061 63.036 63.100 -0.004 0.000 0.800 131 P CB 0.400 32.095 31.700 -0.008 0.000 1.142 132 Q N 0.727 120.527 119.800 -0.001 0.000 2.616 132 Q HA 0.285 4.625 4.340 -0.000 0.000 0.250 132 Q C -1.350 174.648 176.000 -0.003 0.000 0.991 132 Q CA -0.180 55.624 55.803 0.001 0.000 0.707 132 Q CB 0.479 29.213 28.738 -0.007 0.000 1.247 132 Q HN 0.235 nan 8.270 nan 0.000 0.491 133 E N 3.556 123.758 120.200 0.003 0.000 2.782 133 E HA 0.249 4.599 4.350 -0.000 0.000 0.372 133 E C -2.280 174.325 176.600 0.008 0.000 0.944 133 E CA -0.209 56.192 56.400 0.002 0.000 0.749 133 E CB 1.097 30.796 29.700 -0.002 0.000 1.453 133 E HN 0.641 nan 8.360 nan 0.000 0.402 134 L N 2.917 124.147 121.223 0.012 0.000 2.789 134 L HA 0.506 4.846 4.340 -0.000 0.000 0.258 134 L C -1.316 175.569 176.870 0.025 0.000 0.966 134 L CA -0.421 54.429 54.840 0.017 0.000 0.916 134 L CB 1.556 43.627 42.059 0.020 0.000 1.475 134 L HN 0.196 nan 8.230 nan 0.000 0.418 135 V N 0.904 120.833 119.914 0.026 0.000 5.082 135 V HA 0.566 4.686 4.120 -0.000 0.000 0.154 135 V C -0.043 176.071 176.094 0.034 0.000 0.918 135 V CA 0.108 62.428 62.300 0.033 0.000 1.435 135 V CB 0.328 32.167 31.823 0.026 0.000 2.319 135 V HN 0.828 nan 8.190 nan 0.000 0.393 136 V N 3.886 123.815 119.914 0.024 0.000 3.814 136 V HA -0.123 3.997 4.120 -0.000 0.000 0.480 136 V C 0.158 176.261 176.094 0.015 0.000 0.682 136 V CA 1.387 63.697 62.300 0.017 0.000 1.959 136 V CB -1.430 30.400 31.823 0.012 0.000 2.372 136 V HN 1.152 nan 8.190 nan 0.000 0.501 137 D N 1.073 121.478 120.400 0.008 0.000 2.404 137 D HA -0.112 4.528 4.640 -0.000 0.000 0.754 137 D C 0.624 176.922 176.300 -0.002 0.000 0.396 137 D CA 0.743 54.741 54.000 -0.004 0.000 1.253 137 D CB -0.353 40.448 40.800 0.002 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 0.425 4.545 4.120 -0.000 0.000 0.145 138 V C 0.875 176.979 176.094 0.016 0.000 1.059 138 V CA 1.125 63.431 62.300 0.011 0.000 1.425 138 V CB -1.366 30.466 31.823 0.015 0.000 0.956 138 V HN 0.309 nan 8.190 nan 0.000 0.425 139 T N 1.471 116.036 114.554 0.019 0.000 3.177 139 T HA -0.132 4.218 4.350 -0.000 0.000 0.439 139 T C 0.112 174.830 174.700 0.030 0.000 0.771 139 T CA 0.928 63.042 62.100 0.023 0.000 2.254 139 T CB -2.130 66.754 68.868 0.027 0.000 1.667 139 T HN 1.505 nan 8.240 nan 0.000 0.619 140 K N 0.090 120.504 120.400 0.024 0.000 4.768 140 K HA -0.259 4.061 4.320 -0.000 0.000 0.286 140 K C 0.485 177.108 176.600 0.039 0.000 0.770 140 K CA 1.198 57.500 56.287 0.025 0.000 0.824 140 K CB -1.259 31.253 32.500 0.020 0.000 1.900 140 K HN 0.841 nan 8.250 nan 0.000 0.407 141 M N 1.119 120.741 119.600 0.035 0.000 2.513 141 M HA 0.100 4.580 4.480 -0.000 0.000 0.341 141 M C 0.333 176.663 176.300 0.051 0.000 1.689 141 M CA 0.832 56.160 55.300 0.046 0.000 1.202 141 M CB 0.269 32.881 32.600 0.020 0.000 1.996 141 M HN 0.701 nan 8.290 nan 0.000 0.458 142 N N 3.011 121.759 118.700 0.080 0.000 2.640 142 N HA 0.449 5.189 4.740 -0.000 0.000 0.340 142 N C -1.402 174.155 175.510 0.077 0.000 1.155 142 N CA -0.551 52.535 53.050 0.060 0.000 1.690 142 N CB 0.978 39.485 38.487 0.032 0.000 0.741 142 N HN 0.605 nan 8.380 nan 0.000 1.523 143 I N 0.328 120.916 120.570 0.030 0.000 2.728 143 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 143 I C -0.997 175.065 176.117 -0.092 0.000 1.623 143 I CA 0.763 62.037 61.300 -0.044 0.000 1.048 143 I CB 1.183 39.173 38.000 -0.016 0.000 1.474 143 I HN 0.695 nan 8.210 nan 0.000 0.439 144 G N 5.016 113.701 108.800 -0.191 0.000 2.131 144 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.201 144 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.201 144 G C -0.273 174.560 174.900 -0.113 0.000 1.000 144 G CA 0.512 45.529 45.100 -0.138 0.000 0.680 144 G HN 0.686 nan 8.290 nan 0.000 0.514 145 D N -1.434 118.880 120.400 -0.144 0.000 2.756 145 D HA 0.333 4.973 4.640 -0.000 0.000 0.148 145 D C 0.694 177.015 176.300 0.035 0.000 1.444 145 D CA 0.583 54.560 54.000 -0.039 0.000 1.556 145 D CB 0.109 40.920 40.800 0.019 0.000 1.646 145 D HN 0.549 nan 8.370 nan 0.000 0.205 146 H N -0.359 118.709 119.070 -0.005 0.000 4.512 146 H HA -0.163 4.393 4.556 -0.000 0.000 0.252 146 H C -0.954 174.370 175.328 -0.007 0.000 0.544 146 H CA 0.501 56.545 56.048 -0.007 0.000 0.682 146 H CB 0.018 29.775 29.762 -0.008 0.000 0.983 146 H HN 0.280 nan 8.280 nan 0.000 0.303 147 I N 1.961 122.590 120.570 0.098 0.000 2.630 147 I HA 0.240 4.410 4.170 -0.000 0.000 0.279 147 I C 0.078 176.195 176.117 0.002 0.000 1.235 147 I CA 0.387 61.712 61.300 0.042 0.000 1.096 147 I CB 0.974 38.992 38.000 0.030 0.000 1.318 147 I HN 0.754 nan 8.210 nan 0.000 0.457 148 T N 3.294 117.849 114.554 0.001 0.000 2.061 148 T HA 0.852 5.202 4.350 -0.000 0.000 0.190 148 T C 0.063 174.753 174.700 -0.017 0.000 0.781 148 T CA -0.089 61.997 62.100 -0.023 0.000 1.192 148 T CB 0.955 69.803 68.868 -0.033 0.000 2.891 148 T HN 0.720 nan 8.240 nan 0.000 0.450 149 A N -0.895 121.913 122.820 -0.021 0.000 2.343 149 A HA 0.816 5.136 4.320 -0.000 0.000 0.308 149 A C 0.475 178.054 177.584 -0.008 0.000 1.092 149 A CA -0.105 51.923 52.037 -0.016 0.000 0.751 149 A CB 0.977 19.961 19.000 -0.026 0.000 1.203 149 A HN 1.712 nan 8.150 nan 0.000 0.452 150 G N 0.881 109.680 108.800 -0.003 0.000 4.276 150 G HA2 0.221 4.181 3.960 -0.000 0.000 0.178 150 G HA3 0.221 4.181 3.960 -0.000 0.000 0.178 150 G C 0.118 175.018 174.900 0.002 0.000 0.785 150 G CA 1.079 46.179 45.100 0.000 0.000 0.853 150 G HN 0.794 nan 8.290 nan 0.000 0.428 151 D N -0.789 119.613 120.400 0.003 0.000 2.300 151 D HA 0.101 4.741 4.640 -0.000 0.000 0.166 151 D C 1.453 177.755 176.300 0.004 0.000 1.455 151 D CA 0.946 54.948 54.000 0.003 0.000 1.341 151 D CB -0.490 40.313 40.800 0.004 0.000 2.309 151 D HN 0.982 nan 8.370 nan 0.000 0.293 152 I N -1.042 119.531 120.570 0.005 0.000 3.944 152 I HA -0.362 3.808 4.170 -0.000 0.000 0.142 152 I C -0.281 175.840 176.117 0.006 0.000 1.034 152 I CA 1.014 62.318 61.300 0.007 0.000 2.464 152 I CB -0.589 37.415 38.000 0.007 0.000 1.345 152 I HN 0.181 nan 8.210 nan 0.000 0.424 153 K N 1.732 122.136 120.400 0.007 0.000 2.220 153 K HA 0.431 4.751 4.320 -0.000 0.000 0.283 153 K C -0.735 175.868 176.600 0.006 0.000 1.098 153 K CA -0.245 56.046 56.287 0.006 0.000 0.928 153 K CB 0.211 32.716 32.500 0.008 0.000 1.214 153 K HN 0.456 nan 8.250 nan 0.000 0.442 154 L N 7.637 128.862 121.223 0.004 0.000 2.297 154 L HA 0.332 4.672 4.340 -0.000 0.000 0.277 154 L C -1.891 174.980 176.870 0.002 0.000 1.040 154 L CA -1.565 53.277 54.840 0.003 0.000 0.867 154 L CB 0.392 42.452 42.059 0.002 0.000 1.244 154 L HN 0.602 nan 8.230 nan 0.000 0.433 155 P HA -0.281 nan 4.420 nan 0.000 0.276 155 P C -0.796 176.502 177.300 -0.003 0.000 0.812 155 P CA 1.852 64.952 63.100 0.000 0.000 1.000 155 P CB -0.064 31.636 31.700 -0.000 0.000 0.900 156 E N -1.655 118.542 120.200 -0.005 0.000 2.565 156 E HA 0.518 4.868 4.350 -0.000 0.000 0.343 156 E C 0.153 176.749 176.600 -0.007 0.000 0.968 156 E CA -0.191 56.205 56.400 -0.006 0.000 0.773 156 E CB 0.788 30.482 29.700 -0.009 0.000 1.513 156 E HN 0.650 nan 8.360 nan 0.000 0.384 157 G N 1.403 110.200 108.800 -0.005 0.000 2.145 157 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.203 157 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.203 157 G C -0.207 174.691 174.900 -0.003 0.000 1.096 157 G CA -0.070 45.028 45.100 -0.005 0.000 1.282 157 G HN 0.726 nan 8.290 nan 0.000 0.474 158 C N -1.348 117.950 119.300 -0.003 0.000 3.387 158 C HA 0.971 5.431 4.460 -0.000 0.000 0.361 158 C C -0.057 174.932 174.990 -0.002 0.000 3.137 158 C CA 0.311 59.327 59.018 -0.002 0.000 1.405 158 C CB 1.281 29.019 27.740 -0.002 0.000 3.576 158 C HN 1.062 nan 8.230 nan 0.000 0.496 159 T N 0.952 115.505 114.554 -0.002 0.000 2.903 159 T HA 0.769 5.119 4.350 -0.000 0.000 0.299 159 T C -1.448 173.251 174.700 -0.002 0.000 1.093 159 T CA -0.365 61.734 62.100 -0.001 0.000 1.002 159 T CB 1.255 70.123 68.868 -0.000 0.000 1.127 159 T HN 0.486 nan 8.240 nan 0.000 0.488 160 L N 1.352 122.574 121.223 -0.001 0.000 2.562 160 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 160 L C 0.102 176.971 176.870 -0.001 0.000 0.949 160 L CA -0.546 54.293 54.840 -0.002 0.000 0.879 160 L CB 1.623 43.680 42.059 -0.003 0.000 1.278 160 L HN 0.921 nan 8.230 nan 0.000 0.404 161 A N 2.215 125.034 122.820 -0.001 0.000 1.674 161 A HA 0.873 5.193 4.320 -0.000 0.000 0.144 161 A C 0.581 178.164 177.584 -0.002 0.000 1.502 161 A CA 1.078 53.115 52.037 -0.001 0.000 1.644 161 A CB 0.129 19.129 19.000 0.001 0.000 1.505 161 A HN 0.722 nan 8.150 nan 0.000 1.092 162 A N -1.075 121.744 122.820 -0.001 0.000 1.554 162 A HA 0.513 4.833 4.320 -0.000 0.000 0.198 162 A C -1.332 176.251 177.584 -0.000 0.000 1.649 162 A CA 0.887 52.924 52.037 -0.001 0.000 1.362 162 A CB 0.362 19.361 19.000 -0.001 0.000 1.254 162 A HN 0.336 nan 8.150 nan 0.000 0.492 163 D N 0.970 121.370 120.400 0.000 0.000 2.402 163 D HA 0.504 5.144 4.640 -0.000 0.000 0.252 163 D C -2.906 173.394 176.300 0.000 0.000 1.294 163 D CA -0.729 53.272 54.000 0.001 0.000 0.948 163 D CB 1.429 42.230 40.800 0.001 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 -0.577 176.723 177.300 -0.001 0.000 1.455 164 P CA 0.209 63.308 63.100 -0.001 0.000 1.217 164 P CB 0.302 32.002 31.700 -0.000 0.000 1.625 165 E N 1.626 121.824 120.200 -0.003 0.000 2.903 165 E HA 0.126 4.476 4.350 -0.000 0.000 0.300 165 E C -0.655 175.939 176.600 -0.009 0.000 1.063 165 E CA -0.076 56.322 56.400 -0.004 0.000 1.040 165 E CB -0.817 28.883 29.700 -0.000 0.000 1.244 165 E HN 0.049 nan 8.360 nan 0.000 0.400 166 L N 0.061 121.274 121.223 -0.017 0.000 2.584 166 L HA 0.490 4.830 4.340 -0.000 0.000 0.153 166 L C 1.583 178.423 176.870 -0.050 0.000 1.336 166 L CA 1.806 56.628 54.840 -0.030 0.000 2.295 166 L CB -0.073 41.962 42.059 -0.039 0.000 2.581 166 L HN 0.524 nan 8.230 nan 0.000 0.640 167 T N -5.029 109.466 114.554 -0.098 0.000 3.550 167 T HA 0.329 4.678 4.350 -0.000 0.000 0.261 167 T C 0.903 175.507 174.700 -0.159 0.000 0.990 167 T CA 0.652 62.680 62.100 -0.121 0.000 1.142 167 T CB -0.436 68.352 68.868 -0.134 0.000 1.173 167 T HN 0.426 nan 8.240 nan 0.000 0.405 168 V N 2.091 121.849 119.914 -0.261 0.000 0.691 168 V HA -0.361 3.759 4.120 -0.000 0.000 0.092 168 V C 2.241 178.240 176.094 -0.159 0.000 0.770 168 V CA 1.815 63.979 62.300 -0.227 0.000 3.097 168 V CB -2.269 29.480 31.823 -0.125 0.000 0.182 168 V HN 1.021 nan 8.190 nan 0.000 0.066 169 V N -1.942 117.912 119.914 -0.100 0.000 2.231 169 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 169 V C 1.683 177.720 176.094 -0.095 0.000 1.054 169 V CA 2.958 65.210 62.300 -0.080 0.000 1.015 169 V CB -1.044 30.748 31.823 -0.052 0.000 0.638 169 V HN 2.680 nan 8.190 nan 0.000 0.444 170 S N -1.389 114.247 115.700 -0.106 0.000 3.109 170 S HA -0.191 4.279 4.470 -0.000 0.000 0.632 170 S C 0.337 174.833 174.600 -0.172 0.000 2.927 170 S CA 1.558 59.660 58.200 -0.162 0.000 3.233 170 S CB -1.133 61.963 63.200 -0.173 0.000 0.325 170 S HN 1.122 nan 8.310 nan 0.000 1.720 171 V N 0.548 120.307 119.914 -0.259 0.000 5.043 171 V HA 0.462 4.582 4.120 -0.000 0.000 0.147 171 V C 0.427 176.444 176.094 -0.128 0.000 0.943 171 V CA 0.089 62.279 62.300 -0.183 0.000 1.408 171 V CB -1.067 30.635 31.823 -0.201 0.000 2.221 171 V HN 1.161 nan 8.190 nan 0.000 0.440 172 L N 1.698 122.849 121.223 -0.120 0.000 3.887 172 L HA -0.156 4.184 4.340 -0.000 0.000 0.546 172 L C -1.940 174.913 176.870 -0.029 0.000 1.196 172 L CA -0.750 54.059 54.840 -0.051 0.000 0.777 172 L CB -2.197 39.828 42.059 -0.057 0.000 1.346 172 L HN 0.400 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 63.095 63.100 -0.009 0.000 0.800 173 P CB 0.000 31.701 31.700 0.001 0.000 0.726