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 3mn1_1_L DATA FIRST_RESID 8 DATA SEQUENCE QDLMQRGKAI KLAVFDVDGV LTDGRLYFME DGSEIKTFNT LDGQGIKMLI DATA SEQUENCE ASGVTTAIIS GRKTAIVERR AKSLGIEHLF QGREDKLVVL DKLLAELQLG DATA SEQUENCE YEQVAYLGDD LPDLPVIRRV GLGMAVANAA SFVREHAHGI TRAQGGEGAA DATA SEQUENCE REFCELILSA QGNLEAAHSV YLE 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 8 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 8 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 9 D N 0.791 121.183 120.400 -0.014 0.000 2.144 9 D HA -0.018 4.622 4.640 -0.000 0.000 0.199 9 D C 1.598 177.880 176.300 -0.030 0.000 0.984 9 D CA 1.109 55.093 54.000 -0.027 0.000 0.834 9 D CB 0.152 40.934 40.800 -0.029 0.000 0.955 9 D HN 0.182 nan 8.370 nan 0.000 0.465 10 L N -0.141 121.076 121.223 -0.010 0.000 2.046 10 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 10 L C 2.518 179.381 176.870 -0.013 0.000 1.077 10 L CA 0.890 55.730 54.840 0.001 0.000 0.747 10 L CB -0.407 41.668 42.059 0.027 0.000 0.896 10 L HN 0.228 nan 8.230 nan 0.000 0.432 11 M N -0.558 119.033 119.600 -0.014 0.000 2.159 11 M HA -0.253 4.227 4.480 -0.000 0.000 0.263 11 M C 2.251 178.534 176.300 -0.027 0.000 1.063 11 M CA 1.746 57.033 55.300 -0.021 0.000 1.110 11 M CB 0.004 32.594 32.600 -0.016 0.000 1.374 11 M HN 0.264 nan 8.290 nan 0.000 0.411 12 Q N -0.292 119.491 119.800 -0.028 0.000 2.046 12 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 12 Q C 2.026 178.003 176.000 -0.038 0.000 0.975 12 Q CA 1.526 57.311 55.803 -0.031 0.000 0.836 12 Q CB -0.213 28.506 28.738 -0.031 0.000 0.896 12 Q HN 0.543 nan 8.270 nan 0.000 0.428 13 R N 0.089 120.560 120.500 -0.048 0.000 2.105 13 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 13 R C 2.347 178.625 176.300 -0.037 0.000 1.135 13 R CA 1.233 57.300 56.100 -0.054 0.000 0.967 13 R CB -0.523 29.729 30.300 -0.080 0.000 0.861 13 R HN 0.343 nan 8.270 nan 0.000 0.442 14 G N 1.276 110.052 108.800 -0.041 0.000 2.443 14 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 14 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 14 G C 1.144 176.013 174.900 -0.052 0.000 1.131 14 G CA 0.338 45.403 45.100 -0.059 0.000 0.775 14 G HN 0.251 nan 8.290 nan 0.000 0.547 15 K N 0.600 120.977 120.400 -0.039 0.000 2.103 15 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 15 K C 2.593 179.177 176.600 -0.026 0.000 1.048 15 K CA 1.124 57.392 56.287 -0.032 0.000 0.930 15 K CB -0.151 32.334 32.500 -0.025 0.000 0.716 15 K HN 0.285 nan 8.250 nan 0.000 0.444 16 A N 1.163 123.970 122.820 -0.021 0.000 2.238 16 A HA 0.067 4.387 4.320 -0.000 0.000 0.208 16 A C 0.612 178.192 177.584 -0.006 0.000 1.177 16 A CA -0.015 52.015 52.037 -0.011 0.000 0.804 16 A CB -0.103 18.894 19.000 -0.005 0.000 0.823 16 A HN 0.042 nan 8.150 nan 0.000 0.482 17 I N 0.595 121.155 120.570 -0.017 0.000 2.533 17 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 17 I C 0.822 176.936 176.117 -0.004 0.000 1.109 17 I CA 0.646 61.939 61.300 -0.012 0.000 1.412 17 I CB 0.583 38.555 38.000 -0.047 0.000 1.396 17 I HN 0.260 nan 8.210 nan 0.000 0.543 18 K N 4.625 125.034 120.400 0.015 0.000 2.412 18 K HA 0.258 4.578 4.320 -0.000 0.000 0.202 18 K C -0.371 176.254 176.600 0.042 0.000 1.102 18 K CA -0.128 56.174 56.287 0.024 0.000 1.027 18 K CB 0.883 33.398 32.500 0.025 0.000 0.931 18 K HN 0.357 nan 8.250 nan 0.000 0.557 19 L N 0.525 121.776 121.223 0.047 0.000 2.438 19 L HA 0.558 4.898 4.340 -0.000 0.000 0.270 19 L C -1.855 175.051 176.870 0.060 0.000 0.972 19 L CA -0.585 54.297 54.840 0.069 0.000 0.831 19 L CB 1.882 43.988 42.059 0.078 0.000 1.273 19 L HN -0.031 nan 8.230 nan 0.000 0.405 20 A N 4.935 127.790 122.820 0.058 0.000 2.318 20 A HA 0.829 5.149 4.320 -0.000 0.000 0.317 20 A C -1.285 176.242 177.584 -0.095 0.000 1.159 20 A CA -0.527 51.507 52.037 -0.004 0.000 0.799 20 A CB 1.387 20.370 19.000 -0.028 0.000 1.194 20 A HN 0.534 nan 8.150 nan 0.000 0.479 21 V N 2.184 121.955 119.914 -0.239 0.000 2.555 21 V HA 0.633 4.753 4.120 -0.000 0.000 0.302 21 V C -0.981 174.612 176.094 -0.834 0.000 1.038 21 V CA -0.371 61.766 62.300 -0.272 0.000 0.887 21 V CB 1.277 33.119 31.823 0.031 0.000 0.991 21 V HN 0.736 nan 8.190 nan 0.000 0.434 22 F N 1.290 121.046 119.950 -0.323 0.000 2.540 22 F HA 0.504 5.031 4.527 -0.000 0.000 0.317 22 F C 0.233 175.834 175.800 -0.332 0.000 1.104 22 F CA -0.710 57.039 58.000 -0.419 0.000 0.913 22 F CB 1.599 40.487 39.000 -0.186 0.000 1.170 22 F HN 0.452 nan 8.300 nan 0.000 0.450 23 D N 0.818 121.116 120.400 -0.170 0.000 2.377 23 D HA 0.288 4.928 4.640 -0.000 0.000 0.245 23 D C 0.608 176.961 176.300 0.087 0.000 1.196 23 D CA -0.033 53.987 54.000 0.034 0.000 0.962 23 D CB 1.606 42.451 40.800 0.075 0.000 1.127 23 D HN 0.231 nan 8.370 nan 0.000 0.471 24 V N 0.441 120.417 119.914 0.105 0.000 2.502 24 V HA 0.031 4.151 4.120 -0.000 0.000 0.234 24 V C 0.353 176.506 176.094 0.098 0.000 1.072 24 V CA 0.616 62.990 62.300 0.123 0.000 1.094 24 V CB -0.312 31.600 31.823 0.149 0.000 0.761 24 V HN 0.550 nan 8.190 nan 0.000 0.489 25 D N 0.890 121.335 120.400 0.076 0.000 2.358 25 D HA 0.373 5.013 4.640 -0.000 0.000 0.258 25 D C 1.023 177.346 176.300 0.038 0.000 1.223 25 D CA 1.261 55.286 54.000 0.043 0.000 0.886 25 D CB 1.125 41.946 40.800 0.034 0.000 1.120 25 D HN 0.583 nan 8.370 nan 0.000 0.482 26 G N 1.363 110.178 108.800 0.025 0.000 2.194 26 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.236 26 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.236 26 G C 0.803 175.720 174.900 0.027 0.000 0.987 26 G CA 0.236 45.350 45.100 0.023 0.000 0.635 26 G HN 0.476 nan 8.290 nan 0.000 0.520 27 V N 0.182 120.118 119.914 0.037 0.000 3.001 27 V HA 0.338 4.458 4.120 -0.000 0.000 0.228 27 V C 2.411 178.535 176.094 0.051 0.000 1.204 27 V CA 1.207 63.529 62.300 0.036 0.000 1.247 27 V CB -0.260 31.581 31.823 0.029 0.000 1.093 27 V HN 0.207 nan 8.190 nan 0.000 0.504 28 L N 1.032 122.298 121.223 0.071 0.000 2.418 28 L HA 0.109 4.448 4.340 -0.000 0.000 0.218 28 L C 1.232 178.193 176.870 0.152 0.000 1.125 28 L CA 1.115 56.020 54.840 0.108 0.000 0.835 28 L CB -0.360 41.785 42.059 0.143 0.000 0.953 28 L HN 0.587 nan 8.230 nan 0.000 0.454 29 T N -4.795 109.797 114.554 0.063 0.000 2.927 29 T HA 0.216 4.566 4.350 -0.000 0.000 0.286 29 T C 0.374 175.072 174.700 -0.002 0.000 1.040 29 T CA -0.490 61.596 62.100 -0.023 0.000 1.010 29 T CB 1.807 70.612 68.868 -0.105 0.000 1.177 29 T HN 0.101 nan 8.240 nan 0.000 0.546 30 D N -1.112 119.282 120.400 -0.011 0.000 2.349 30 D HA 0.239 4.879 4.640 -0.000 0.000 0.224 30 D C 1.579 177.873 176.300 -0.010 0.000 1.029 30 D CA 0.547 54.546 54.000 -0.002 0.000 0.879 30 D CB -0.664 40.138 40.800 0.002 0.000 0.906 30 D HN 1.269 nan 8.370 nan 0.000 0.528 31 G N -0.026 108.765 108.800 -0.016 0.000 2.175 31 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 31 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 31 G C 0.224 175.096 174.900 -0.046 0.000 0.982 31 G CA -0.276 44.814 45.100 -0.018 0.000 0.641 31 G HN 0.421 nan 8.290 nan 0.000 0.527 32 R N -0.117 120.341 120.500 -0.071 0.000 2.390 32 R HA 0.580 4.920 4.340 -0.000 0.000 0.291 32 R C 0.020 176.222 176.300 -0.164 0.000 1.070 32 R CA -0.254 55.745 56.100 -0.168 0.000 1.014 32 R CB 0.629 30.755 30.300 -0.291 0.000 1.007 32 R HN 0.244 nan 8.270 nan 0.000 0.466 33 L N 4.628 125.714 121.223 -0.227 0.000 2.298 33 L HA 0.372 4.712 4.340 -0.000 0.000 0.284 33 L C -0.842 175.744 176.870 -0.474 0.000 1.013 33 L CA -0.670 53.990 54.840 -0.300 0.000 0.824 33 L CB 0.735 42.676 42.059 -0.197 0.000 1.221 33 L HN 0.491 nan 8.230 nan 0.000 0.418 34 Y N 2.955 122.950 120.300 -0.508 0.000 2.320 34 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 34 Y C -0.311 175.227 175.900 -0.603 0.000 1.055 34 Y CA -0.287 57.586 58.100 -0.377 0.000 1.143 34 Y CB 1.078 39.398 38.460 -0.235 0.000 1.193 34 Y HN 0.307 nan 8.280 nan 0.000 0.477 35 F N 2.931 122.942 119.950 0.102 0.000 2.520 35 F HA 0.530 5.057 4.527 -0.000 0.000 0.322 35 F C -0.053 175.781 175.800 0.056 0.000 1.103 35 F CA -1.065 56.973 58.000 0.063 0.000 0.926 35 F CB 1.405 40.422 39.000 0.028 0.000 1.154 35 F HN 0.320 nan 8.300 nan 0.000 0.453 36 M N 1.456 121.194 119.600 0.230 0.000 2.371 36 M HA 0.265 4.745 4.480 -0.000 0.000 0.301 36 M C 1.286 177.660 176.300 0.123 0.000 1.173 36 M CA -0.343 55.042 55.300 0.141 0.000 1.020 36 M CB 0.911 33.566 32.600 0.091 0.000 1.490 36 M HN 0.688 nan 8.290 nan 0.000 0.485 37 E N 0.842 121.088 120.200 0.077 0.000 2.160 37 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 37 E C 0.834 177.459 176.600 0.041 0.000 0.991 37 E CA 1.528 57.959 56.400 0.051 0.000 0.810 37 E CB -0.024 29.697 29.700 0.035 0.000 0.742 37 E HN 0.641 nan 8.360 nan 0.000 0.466 38 D N -1.445 118.985 120.400 0.049 0.000 2.339 38 D HA 0.029 4.669 4.640 -0.000 0.000 0.217 38 D C 1.180 177.511 176.300 0.052 0.000 1.050 38 D CA 0.727 54.751 54.000 0.040 0.000 0.856 38 D CB 0.410 41.232 40.800 0.036 0.000 0.922 38 D HN 0.204 nan 8.370 nan 0.000 0.518 39 G N 0.358 109.209 108.800 0.085 0.000 2.175 39 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 39 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 39 G C 0.386 175.411 174.900 0.207 0.000 0.982 39 G CA 0.329 45.501 45.100 0.119 0.000 0.641 39 G HN 0.761 nan 8.290 nan 0.000 0.527 40 S N -0.201 115.591 115.700 0.153 0.000 2.585 40 S HA 0.617 5.086 4.470 -0.000 0.000 0.273 40 S C 0.029 174.710 174.600 0.136 0.000 1.339 40 S CA -0.095 58.180 58.200 0.125 0.000 1.028 40 S CB 1.986 65.228 63.200 0.069 0.000 0.906 40 S HN 0.492 nan 8.310 nan 0.000 0.528 41 E N 0.340 120.576 120.200 0.060 0.000 2.235 41 E HA 0.628 4.978 4.350 -0.000 0.000 0.265 41 E C -0.809 175.740 176.600 -0.085 0.000 0.940 41 E CA -0.724 55.644 56.400 -0.054 0.000 0.819 41 E CB 1.586 31.230 29.700 -0.093 0.000 1.206 41 E HN 0.576 nan 8.360 nan 0.000 0.409 42 I N 1.286 121.770 120.570 -0.143 0.000 2.689 42 I HA 0.416 4.586 4.170 -0.000 0.000 0.299 42 I C -0.522 175.432 176.117 -0.270 0.000 1.059 42 I CA -0.742 60.427 61.300 -0.219 0.000 1.055 42 I CB 2.014 39.813 38.000 -0.334 0.000 1.243 42 I HN 0.239 nan 8.210 nan 0.000 0.425 43 K N 2.668 122.868 120.400 -0.333 0.000 2.464 43 K HA 0.650 4.970 4.320 -0.000 0.000 0.253 43 K C -1.113 175.122 176.600 -0.608 0.000 0.933 43 K CA -0.521 55.511 56.287 -0.426 0.000 0.801 43 K CB 2.115 34.354 32.500 -0.434 0.000 1.271 43 K HN 0.740 nan 8.250 nan 0.000 0.430 44 T N 0.052 114.238 114.554 -0.614 0.000 2.807 44 T HA 0.623 4.973 4.350 -0.000 0.000 0.279 44 T C -0.486 173.839 174.700 -0.625 0.000 0.993 44 T CA -0.629 61.167 62.100 -0.507 0.000 0.970 44 T CB 0.392 69.110 68.868 -0.251 0.000 0.950 44 T HN 0.231 nan 8.240 nan 0.000 0.441 45 F N 1.121 121.035 119.950 -0.059 0.000 2.671 45 F HA 0.619 5.146 4.527 -0.000 0.000 0.373 45 F C 0.607 176.378 175.800 -0.047 0.000 1.122 45 F CA -1.392 56.576 58.000 -0.054 0.000 1.082 45 F CB 1.358 40.318 39.000 -0.067 0.000 1.399 45 F HN 0.633 nan 8.300 nan 0.000 0.509 46 N N -0.714 118.088 118.700 0.169 0.000 2.258 46 N HA 0.155 4.895 4.740 -0.000 0.000 0.299 46 N C 0.339 175.875 175.510 0.043 0.000 1.047 46 N CA -0.002 53.091 53.050 0.071 0.000 0.814 46 N CB 2.170 40.688 38.487 0.051 0.000 1.413 46 N HN 0.749 nan 8.380 nan 0.000 0.478 47 T N 1.046 115.613 114.554 0.022 0.000 2.821 47 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 47 T C 2.083 176.778 174.700 -0.007 0.000 1.046 47 T CA 0.668 62.769 62.100 0.002 0.000 1.139 47 T CB -0.175 68.690 68.868 -0.004 0.000 0.871 47 T HN 0.473 nan 8.240 nan 0.000 0.454 48 L N 1.070 122.292 121.223 -0.001 0.000 2.042 48 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 48 L C 2.681 179.553 176.870 0.004 0.000 1.076 48 L CA 1.648 56.488 54.840 -0.001 0.000 0.749 48 L CB -0.699 41.365 42.059 0.009 0.000 0.893 48 L HN 0.227 nan 8.230 nan 0.000 0.432 49 D N 0.134 120.536 120.400 0.003 0.000 2.097 49 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 49 D C 2.103 178.371 176.300 -0.055 0.000 0.989 49 D CA 1.555 55.546 54.000 -0.015 0.000 0.827 49 D CB -0.405 40.379 40.800 -0.027 0.000 0.966 49 D HN 0.339 nan 8.370 nan 0.000 0.456 50 G N 0.623 109.387 108.800 -0.060 0.000 2.446 50 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 50 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 50 G C 1.615 176.487 174.900 -0.047 0.000 1.168 50 G CA 1.111 46.162 45.100 -0.081 0.000 0.771 50 G HN 0.256 nan 8.290 nan 0.000 0.551 51 Q N 0.762 120.548 119.800 -0.023 0.000 2.096 51 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 51 Q C 2.514 178.524 176.000 0.017 0.000 0.982 51 Q CA 2.206 58.008 55.803 -0.002 0.000 0.850 51 Q CB -0.982 27.745 28.738 -0.018 0.000 0.901 51 Q HN 0.314 nan 8.270 nan 0.000 0.422 52 G N 0.451 109.261 108.800 0.018 0.000 2.421 52 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 52 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 52 G C 1.448 176.379 174.900 0.053 0.000 1.171 52 G CA 1.011 46.139 45.100 0.046 0.000 0.775 52 G HN 0.429 nan 8.290 nan 0.000 0.543 53 I N 0.321 120.901 120.570 0.017 0.000 2.226 53 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 53 I C 2.800 178.931 176.117 0.024 0.000 1.100 53 I CA 1.143 62.453 61.300 0.017 0.000 1.374 53 I CB -0.140 37.792 38.000 -0.112 0.000 1.057 53 I HN 0.104 nan 8.210 nan 0.000 0.413 54 K N 0.380 120.783 120.400 0.006 0.000 2.057 54 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 54 K C 2.179 178.802 176.600 0.039 0.000 1.049 54 K CA 1.492 57.790 56.287 0.017 0.000 0.931 54 K CB -0.133 32.376 32.500 0.016 0.000 0.714 54 K HN 0.279 nan 8.250 nan 0.000 0.440 55 M N 0.227 119.858 119.600 0.052 0.000 2.175 55 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 55 M C 2.197 178.520 176.300 0.038 0.000 1.063 55 M CA 1.028 56.362 55.300 0.057 0.000 1.119 55 M CB -0.224 32.419 32.600 0.072 0.000 1.377 55 M HN 0.119 nan 8.290 nan 0.000 0.415 56 L N 0.945 122.195 121.223 0.045 0.000 2.046 56 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 56 L C 2.083 178.979 176.870 0.044 0.000 1.077 56 L CA 1.812 56.678 54.840 0.042 0.000 0.747 56 L CB -0.473 41.633 42.059 0.079 0.000 0.896 56 L HN 0.213 nan 8.230 nan 0.000 0.432 57 I N -0.434 120.168 120.570 0.053 0.000 2.226 57 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 57 I C 2.564 178.698 176.117 0.029 0.000 1.100 57 I CA 1.181 62.508 61.300 0.045 0.000 1.374 57 I CB -0.697 37.326 38.000 0.039 0.000 1.057 57 I HN 0.355 nan 8.210 nan 0.000 0.413 58 A N 0.683 123.518 122.820 0.024 0.000 2.024 58 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 58 A C 2.401 179.991 177.584 0.010 0.000 1.164 58 A CA 2.124 54.170 52.037 0.015 0.000 0.643 58 A CB -0.739 18.271 19.000 0.017 0.000 0.806 58 A HN 0.553 nan 8.150 nan 0.000 0.451 59 S N -2.064 113.642 115.700 0.010 0.000 2.561 59 S HA 0.349 4.819 4.470 -0.000 0.000 0.225 59 S C 1.380 175.983 174.600 0.005 0.000 0.977 59 S CA 1.164 59.365 58.200 0.001 0.000 0.926 59 S CB -0.235 62.961 63.200 -0.008 0.000 0.769 59 S HN 1.930 nan 8.310 nan 0.000 0.533 60 G N -0.154 108.654 108.800 0.014 0.000 2.179 60 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 60 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 60 G C -0.090 174.826 174.900 0.027 0.000 0.990 60 G CA -0.153 44.958 45.100 0.018 0.000 0.646 60 G HN 0.659 nan 8.290 nan 0.000 0.517 61 V N 2.799 122.730 119.914 0.029 0.000 2.406 61 V HA 0.582 4.702 4.120 -0.000 0.000 0.272 61 V C 1.246 177.383 176.094 0.071 0.000 1.043 61 V CA 0.221 62.545 62.300 0.040 0.000 0.915 61 V CB 1.018 32.853 31.823 0.021 0.000 0.988 61 V HN 0.693 nan 8.190 nan 0.000 0.466 62 T N 2.057 116.666 114.554 0.092 0.000 2.828 62 T HA 0.583 4.933 4.350 -0.000 0.000 0.290 62 T C 0.085 174.887 174.700 0.171 0.000 1.019 62 T CA -0.270 61.911 62.100 0.136 0.000 1.031 62 T CB 1.419 70.396 68.868 0.182 0.000 1.001 62 T HN 0.834 nan 8.240 nan 0.000 0.531 63 T N -1.743 112.939 114.554 0.213 0.000 2.916 63 T HA 0.809 5.159 4.350 -0.000 0.000 0.292 63 T C -0.650 174.232 174.700 0.303 0.000 1.055 63 T CA -0.784 61.474 62.100 0.263 0.000 1.009 63 T CB 1.663 70.712 68.868 0.303 0.000 1.118 63 T HN 1.295 nan 8.240 nan 0.000 0.497 64 A N 1.383 124.395 122.820 0.320 0.000 2.587 64 A HA 0.838 5.158 4.320 -0.000 0.000 0.293 64 A C -1.391 176.388 177.584 0.325 0.000 1.087 64 A CA -1.037 51.203 52.037 0.339 0.000 0.692 64 A CB 1.331 20.552 19.000 0.368 0.000 1.291 64 A HN 0.918 nan 8.150 nan 0.000 0.407 65 I N 1.145 121.894 120.570 0.298 0.000 2.436 65 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 65 I C -1.132 175.172 176.117 0.312 0.000 1.010 65 I CA -0.320 61.132 61.300 0.254 0.000 1.098 65 I CB 1.805 39.903 38.000 0.164 0.000 1.266 65 I HN 0.472 nan 8.210 nan 0.000 0.434 66 I N 5.143 125.875 120.570 0.269 0.000 2.411 66 I HA 0.323 4.493 4.170 -0.000 0.000 0.284 66 I C -0.212 176.037 176.117 0.220 0.000 1.012 66 I CA -0.210 61.259 61.300 0.281 0.000 1.119 66 I CB 1.786 39.940 38.000 0.257 0.000 1.261 66 I HN 0.451 nan 8.210 nan 0.000 0.448 67 S N 3.262 119.078 115.700 0.193 0.000 2.536 67 S HA 0.586 5.056 4.470 -0.000 0.000 0.298 67 S C 0.933 175.611 174.600 0.129 0.000 1.083 67 S CA -0.345 57.945 58.200 0.151 0.000 0.995 67 S CB 1.798 65.078 63.200 0.133 0.000 1.058 67 S HN 0.784 nan 8.310 nan 0.000 0.488 68 G N 2.884 111.749 108.800 0.108 0.000 2.650 68 G HA2 0.125 4.085 3.960 -0.000 0.000 0.214 68 G HA3 0.125 4.085 3.960 -0.000 0.000 0.214 68 G C 0.586 175.536 174.900 0.084 0.000 1.136 68 G CA 0.119 45.271 45.100 0.088 0.000 0.789 68 G HN 0.628 nan 8.290 nan 0.000 0.536 69 R N -0.740 119.814 120.500 0.090 0.000 2.700 69 R HA 0.682 5.022 4.340 -0.000 0.000 0.253 69 R C -0.716 175.637 176.300 0.088 0.000 1.091 69 R CA -0.711 55.441 56.100 0.087 0.000 1.104 69 R CB 1.240 31.592 30.300 0.087 0.000 1.202 69 R HN 0.009 nan 8.270 nan 0.000 0.532 70 K N 0.603 121.053 120.400 0.082 0.000 2.535 70 K HA 0.287 4.607 4.320 -0.000 0.000 0.250 70 K C -1.772 174.871 176.600 0.071 0.000 0.948 70 K CA -0.298 56.034 56.287 0.075 0.000 0.796 70 K CB 2.220 34.761 32.500 0.069 0.000 1.216 70 K HN 0.590 nan 8.250 nan 0.000 0.432 71 T N 1.656 116.249 114.554 0.066 0.000 3.012 71 T HA 0.441 4.791 4.350 -0.000 0.000 0.330 71 T C 0.439 175.170 174.700 0.052 0.000 1.321 71 T CA 0.108 62.244 62.100 0.060 0.000 1.067 71 T CB 1.496 70.399 68.868 0.060 0.000 1.235 71 T HN 0.582 nan 8.240 nan 0.000 0.479 72 A N 3.705 126.550 122.820 0.041 0.000 2.019 72 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 72 A C 2.100 179.707 177.584 0.038 0.000 1.164 72 A CA 1.459 53.514 52.037 0.030 0.000 0.644 72 A CB -0.851 18.163 19.000 0.022 0.000 0.805 72 A HN 0.876 nan 8.150 nan 0.000 0.449 73 I N -0.509 120.096 120.570 0.058 0.000 2.208 73 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 73 I C 2.270 178.465 176.117 0.131 0.000 1.097 73 I CA 1.272 62.629 61.300 0.096 0.000 1.363 73 I CB -0.412 37.652 38.000 0.107 0.000 1.051 73 I HN 0.165 nan 8.210 nan 0.000 0.413 74 V N 0.817 120.809 119.914 0.130 0.000 2.358 74 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 74 V C 2.343 178.432 176.094 -0.007 0.000 1.047 74 V CA 1.884 64.242 62.300 0.096 0.000 1.035 74 V CB -0.707 31.185 31.823 0.114 0.000 0.658 74 V HN 0.460 nan 8.190 nan 0.000 0.452 75 E N 0.105 120.304 120.200 -0.001 0.000 2.077 75 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 75 E C 2.363 178.932 176.600 -0.051 0.000 0.989 75 E CA 1.402 57.783 56.400 -0.032 0.000 0.800 75 E CB -0.230 29.456 29.700 -0.022 0.000 0.746 75 E HN 0.478 nan 8.360 nan 0.000 0.452 76 R N 1.018 121.496 120.500 -0.036 0.000 2.066 76 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 76 R C 2.414 178.656 176.300 -0.097 0.000 1.131 76 R CA 1.394 57.466 56.100 -0.047 0.000 0.955 76 R CB 0.005 30.294 30.300 -0.017 0.000 0.851 76 R HN -0.089 nan 8.270 nan 0.000 0.432 77 R N 0.598 121.008 120.500 -0.149 0.000 2.081 77 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 77 R C 1.927 178.053 176.300 -0.290 0.000 1.131 77 R CA 1.953 57.858 56.100 -0.326 0.000 0.960 77 R CB -0.807 29.042 30.300 -0.751 0.000 0.856 77 R HN 0.331 nan 8.270 nan 0.000 0.436 78 A N 0.678 123.365 122.820 -0.221 0.000 1.883 78 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 78 A C 2.140 179.645 177.584 -0.131 0.000 1.186 78 A CA 1.862 53.799 52.037 -0.166 0.000 0.624 78 A CB -0.567 18.365 19.000 -0.113 0.000 0.822 78 A HN 0.407 nan 8.150 nan 0.000 0.444 79 K N 0.064 120.398 120.400 -0.110 0.000 2.074 79 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 79 K C 2.457 179.004 176.600 -0.088 0.000 1.048 79 K CA 1.838 58.071 56.287 -0.090 0.000 0.926 79 K CB -0.207 32.249 32.500 -0.073 0.000 0.713 79 K HN 0.692 nan 8.250 nan 0.000 0.444 80 S N 0.601 116.240 115.700 -0.102 0.000 2.402 80 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 80 S C 1.796 176.339 174.600 -0.095 0.000 1.021 80 S CA 0.875 59.020 58.200 -0.092 0.000 0.974 80 S CB -0.282 62.859 63.200 -0.099 0.000 0.800 80 S HN 0.252 nan 8.310 nan 0.000 0.484 81 L N 0.778 121.928 121.223 -0.122 0.000 2.558 81 L HA 0.291 4.631 4.340 -0.000 0.000 0.225 81 L C 1.826 178.650 176.870 -0.076 0.000 1.128 81 L CA 0.411 55.184 54.840 -0.111 0.000 0.868 81 L CB -0.664 41.297 42.059 -0.163 0.000 1.006 81 L HN 0.632 nan 8.230 nan 0.000 0.454 82 G N 1.111 109.867 108.800 -0.073 0.000 2.147 82 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 82 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 82 G C 0.234 175.100 174.900 -0.056 0.000 1.005 82 G CA -0.297 44.769 45.100 -0.058 0.000 0.713 82 G HN 0.284 nan 8.290 nan 0.000 0.515 83 I N 0.768 121.299 120.570 -0.066 0.000 2.505 83 I HA 0.108 4.278 4.170 -0.000 0.000 0.287 83 I C 1.528 177.595 176.117 -0.083 0.000 1.104 83 I CA 0.317 61.594 61.300 -0.039 0.000 1.387 83 I CB 1.103 39.081 38.000 -0.036 0.000 1.404 83 I HN 0.370 nan 8.210 nan 0.000 0.528 84 E N 5.611 125.742 120.200 -0.115 0.000 2.158 84 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 84 E C -0.038 176.211 176.600 -0.584 0.000 0.982 84 E CA 0.721 56.909 56.400 -0.353 0.000 0.823 84 E CB 0.409 29.857 29.700 -0.420 0.000 0.766 84 E HN 0.536 nan 8.360 nan 0.000 0.468 85 H N -0.074 119.005 119.070 0.014 0.000 2.658 85 H HA 0.355 4.911 4.556 -0.000 0.000 0.337 85 H C -1.228 174.037 175.328 -0.105 0.000 1.009 85 H CA -0.789 55.234 56.048 -0.042 0.000 1.231 85 H CB 1.591 31.465 29.762 0.186 0.000 1.508 85 H HN 0.025 nan 8.280 nan 0.000 0.517 86 L N 4.268 125.295 121.223 -0.327 0.000 2.406 86 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 86 L C -1.864 174.683 176.870 -0.538 0.000 0.980 86 L CA -0.470 54.223 54.840 -0.244 0.000 0.831 86 L CB 0.773 42.745 42.059 -0.145 0.000 1.253 86 L HN 0.326 nan 8.230 nan 0.000 0.406 87 F N 3.625 123.633 119.950 0.096 0.000 2.460 87 F HA 0.620 5.147 4.527 -0.000 0.000 0.341 87 F C 0.207 176.054 175.800 0.078 0.000 1.130 87 F CA -0.447 57.602 58.000 0.083 0.000 0.962 87 F CB 1.725 40.777 39.000 0.086 0.000 1.171 87 F HN 0.427 nan 8.300 nan 0.000 0.436 88 Q N 0.656 120.568 119.800 0.188 0.000 2.359 88 Q HA 0.579 4.919 4.340 -0.000 0.000 0.275 88 Q C 0.629 176.706 176.000 0.128 0.000 1.082 88 Q CA -0.768 55.119 55.803 0.141 0.000 0.849 88 Q CB 2.205 30.999 28.738 0.093 0.000 1.377 88 Q HN 0.952 nan 8.270 nan 0.000 0.452 89 G N 1.492 110.356 108.800 0.107 0.000 2.225 89 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.267 89 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.267 89 G C -0.341 174.612 174.900 0.088 0.000 1.024 89 G CA 0.069 45.222 45.100 0.089 0.000 0.784 89 G HN 0.261 nan 8.290 nan 0.000 0.507 90 R N -0.148 120.413 120.500 0.102 0.000 2.215 90 R HA 0.424 4.763 4.340 -0.000 0.000 0.336 90 R C 0.569 176.907 176.300 0.062 0.000 0.996 90 R CA -0.848 55.304 56.100 0.086 0.000 0.847 90 R CB 1.420 31.783 30.300 0.104 0.000 1.127 90 R HN 0.247 nan 8.270 nan 0.000 0.465 91 E N 0.726 120.952 120.200 0.044 0.000 2.478 91 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 91 E C -0.486 176.122 176.600 0.013 0.000 1.045 91 E CA 0.563 56.981 56.400 0.030 0.000 0.868 91 E CB 0.279 29.994 29.700 0.025 0.000 0.885 91 E HN 0.346 nan 8.360 nan 0.000 0.505 92 D N -0.091 120.314 120.400 0.007 0.000 2.432 92 D HA 0.118 4.758 4.640 -0.000 0.000 0.265 92 D C 0.297 176.580 176.300 -0.029 0.000 1.160 92 D CA -0.134 53.858 54.000 -0.014 0.000 0.911 92 D CB 0.407 41.198 40.800 -0.015 0.000 1.052 92 D HN -0.063 nan 8.370 nan 0.000 0.508 93 K N 1.521 121.899 120.400 -0.037 0.000 2.148 93 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 93 K C 1.678 178.222 176.600 -0.094 0.000 1.050 93 K CA 0.504 56.760 56.287 -0.051 0.000 0.942 93 K CB 0.346 32.817 32.500 -0.048 0.000 0.724 93 K HN 0.255 nan 8.250 nan 0.000 0.446 94 L N 1.188 122.349 121.223 -0.104 0.000 2.056 94 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 94 L C 2.096 178.931 176.870 -0.058 0.000 1.078 94 L CA 1.348 56.127 54.840 -0.101 0.000 0.749 94 L CB -0.316 41.682 42.059 -0.100 0.000 0.901 94 L HN -0.128 nan 8.230 nan 0.000 0.433 95 V N -1.238 118.644 119.914 -0.053 0.000 2.332 95 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 95 V C 2.483 178.523 176.094 -0.090 0.000 1.055 95 V CA 1.676 63.948 62.300 -0.047 0.000 1.038 95 V CB -0.510 31.292 31.823 -0.035 0.000 0.651 95 V HN 0.324 nan 8.190 nan 0.000 0.450 96 V N -0.288 119.544 119.914 -0.137 0.000 2.255 96 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 96 V C 2.368 178.267 176.094 -0.324 0.000 1.051 96 V CA 2.221 64.347 62.300 -0.291 0.000 1.018 96 V CB -0.720 30.902 31.823 -0.334 0.000 0.641 96 V HN 0.519 nan 8.190 nan 0.000 0.445 97 L N 0.583 121.691 121.223 -0.192 0.000 2.012 97 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 97 L C 2.119 178.962 176.870 -0.044 0.000 1.073 97 L CA 2.172 56.945 54.840 -0.111 0.000 0.748 97 L CB -1.015 41.019 42.059 -0.042 0.000 0.891 97 L HN 0.290 nan 8.230 nan 0.000 0.431 98 D N -0.214 120.188 120.400 0.004 0.000 2.133 98 D HA -0.262 4.377 4.640 -0.000 0.000 0.195 98 D C 2.182 178.464 176.300 -0.031 0.000 0.997 98 D CA 1.630 55.647 54.000 0.029 0.000 0.840 98 D CB -0.099 40.722 40.800 0.035 0.000 0.947 98 D HN 0.399 nan 8.370 nan 0.000 0.452 99 K N -0.118 120.242 120.400 -0.067 0.000 2.057 99 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 99 K C 2.089 178.649 176.600 -0.066 0.000 1.050 99 K CA 0.514 56.763 56.287 -0.064 0.000 0.935 99 K CB -0.192 32.262 32.500 -0.077 0.000 0.715 99 K HN 0.017 nan 8.250 nan 0.000 0.439 100 L N 1.539 122.687 121.223 -0.125 0.000 2.046 100 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 100 L C 1.809 178.636 176.870 -0.071 0.000 1.077 100 L CA 1.576 56.353 54.840 -0.105 0.000 0.747 100 L CB -0.363 41.594 42.059 -0.171 0.000 0.896 100 L HN 0.218 nan 8.230 nan 0.000 0.432 101 L N -0.710 120.484 121.223 -0.048 0.000 2.141 101 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 101 L C 2.660 179.509 176.870 -0.035 0.000 1.094 101 L CA 0.972 55.795 54.840 -0.027 0.000 0.763 101 L CB -0.951 41.105 42.059 -0.004 0.000 0.908 101 L HN 0.397 nan 8.230 nan 0.000 0.437 102 A N 0.181 122.979 122.820 -0.036 0.000 1.877 102 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 102 A C 2.283 179.858 177.584 -0.016 0.000 1.186 102 A CA 1.895 53.915 52.037 -0.029 0.000 0.620 102 A CB -0.510 18.475 19.000 -0.025 0.000 0.822 102 A HN 0.494 nan 8.150 nan 0.000 0.443 103 E N -0.142 120.051 120.200 -0.011 0.000 2.110 103 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 103 E C 1.666 178.268 176.600 0.003 0.000 0.988 103 E CA 1.188 57.591 56.400 0.005 0.000 0.804 103 E CB -0.191 29.520 29.700 0.019 0.000 0.745 103 E HN 0.621 nan 8.360 nan 0.000 0.458 104 L N 0.027 121.241 121.223 -0.015 0.000 2.509 104 L HA 0.052 4.391 4.340 -0.000 0.000 0.222 104 L C 0.430 177.301 176.870 0.001 0.000 1.123 104 L CA 0.029 54.867 54.840 -0.004 0.000 0.856 104 L CB 0.211 42.258 42.059 -0.020 0.000 0.985 104 L HN 0.133 nan 8.230 nan 0.000 0.456 105 Q N 0.476 120.271 119.800 -0.008 0.000 2.481 105 Q HA -0.141 4.199 4.340 -0.000 0.000 0.283 105 Q C -0.722 175.269 176.000 -0.014 0.000 1.292 105 Q CA 0.883 56.679 55.803 -0.012 0.000 0.819 105 Q CB -1.975 26.761 28.738 -0.004 0.000 1.202 105 Q HN 0.449 nan 8.270 nan 0.000 0.446 106 L N -1.296 119.917 121.223 -0.017 0.000 2.323 106 L HA 0.898 5.238 4.340 -0.000 0.000 0.265 106 L C 1.055 177.905 176.870 -0.033 0.000 1.012 106 L CA -0.697 54.137 54.840 -0.010 0.000 0.820 106 L CB 1.895 43.961 42.059 0.012 0.000 1.334 106 L HN 0.118 nan 8.230 nan 0.000 0.427 107 G N -1.247 107.536 108.800 -0.030 0.000 2.552 107 G HA2 0.335 4.295 3.960 -0.000 0.000 0.324 107 G HA3 0.335 4.295 3.960 -0.000 0.000 0.324 107 G C -0.082 174.844 174.900 0.044 0.000 1.217 107 G CA -0.212 44.843 45.100 -0.076 0.000 0.989 107 G HN 0.450 nan 8.290 nan 0.000 0.490 108 Y N -0.523 119.775 120.300 -0.003 0.000 2.207 108 Y HA -0.120 4.430 4.550 -0.000 0.000 0.287 108 Y C 2.663 178.572 175.900 0.016 0.000 1.156 108 Y CA 1.484 59.587 58.100 0.005 0.000 1.182 108 Y CB -0.374 38.088 38.460 0.002 0.000 0.979 108 Y HN 0.728 nan 8.280 nan 0.000 0.521 109 E N 0.221 120.521 120.200 0.167 0.000 2.267 109 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 109 E C 0.995 177.637 176.600 0.070 0.000 0.998 109 E CA 1.006 57.463 56.400 0.095 0.000 0.830 109 E CB 0.004 29.735 29.700 0.052 0.000 0.751 109 E HN 0.512 nan 8.360 nan 0.000 0.491 110 Q N -0.324 119.520 119.800 0.072 0.000 2.280 110 Q HA 0.144 4.484 4.340 -0.000 0.000 0.202 110 Q C -0.885 175.155 176.000 0.065 0.000 0.903 110 Q CA -0.152 55.681 55.803 0.051 0.000 0.948 110 Q CB 1.427 30.187 28.738 0.037 0.000 1.058 110 Q HN -0.011 nan 8.270 nan 0.000 0.493 111 V N 0.665 120.636 119.914 0.095 0.000 2.459 111 V HA 0.746 4.866 4.120 -0.000 0.000 0.295 111 V C -0.317 175.849 176.094 0.120 0.000 1.029 111 V CA -0.985 61.380 62.300 0.108 0.000 0.874 111 V CB 1.488 33.391 31.823 0.133 0.000 0.985 111 V HN 0.166 nan 8.190 nan 0.000 0.438 112 A N 4.366 127.263 122.820 0.128 0.000 2.340 112 A HA 0.875 5.195 4.320 -0.000 0.000 0.331 112 A C -1.484 176.281 177.584 0.302 0.000 1.140 112 A CA -0.557 51.612 52.037 0.221 0.000 0.801 112 A CB 1.220 20.293 19.000 0.122 0.000 1.234 112 A HN 0.897 nan 8.150 nan 0.000 0.469 113 Y N 1.065 121.456 120.300 0.151 0.000 2.470 113 Y HA 0.565 5.115 4.550 -0.000 0.000 0.341 113 Y C -1.585 174.116 175.900 -0.332 0.000 1.021 113 Y CA -0.885 57.155 58.100 -0.100 0.000 1.025 113 Y CB 1.917 40.321 38.460 -0.093 0.000 1.266 113 Y HN 0.688 nan 8.280 nan 0.000 0.448 114 L N 5.818 126.485 121.223 -0.927 0.000 2.319 114 L HA 0.912 5.252 4.340 -0.000 0.000 0.281 114 L C -0.457 176.153 176.870 -0.434 0.000 1.005 114 L CA 0.041 54.383 54.840 -0.830 0.000 0.828 114 L CB 1.140 42.356 42.059 -1.405 0.000 1.227 114 L HN 0.755 nan 8.230 nan 0.000 0.415 115 G N 2.523 111.281 108.800 -0.070 0.000 3.015 115 G HA2 0.523 4.482 3.960 -0.000 0.000 0.281 115 G HA3 0.523 4.482 3.960 -0.000 0.000 0.281 115 G C -0.614 174.313 174.900 0.046 0.000 1.386 115 G CA 0.213 45.377 45.100 0.107 0.000 0.959 115 G HN 0.601 nan 8.290 nan 0.000 0.522 116 D N -2.062 118.379 120.400 0.069 0.000 2.292 116 D HA 0.120 4.760 4.640 -0.000 0.000 0.322 116 D C -0.552 175.779 176.300 0.053 0.000 1.087 116 D CA 0.173 54.200 54.000 0.046 0.000 0.857 116 D CB 0.997 41.819 40.800 0.036 0.000 1.445 116 D HN 0.269 nan 8.370 nan 0.000 0.528 117 D N -0.373 120.065 120.400 0.063 0.000 2.744 117 D HA 0.339 4.979 4.640 -0.000 0.000 0.304 117 D C 1.505 177.841 176.300 0.061 0.000 1.179 117 D CA -0.619 53.417 54.000 0.062 0.000 1.024 117 D CB 1.514 42.346 40.800 0.054 0.000 1.453 117 D HN -0.136 nan 8.370 nan 0.000 0.529 118 L N 0.531 121.792 121.223 0.063 0.000 2.043 118 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 118 L C -0.769 176.116 176.870 0.025 0.000 1.075 118 L CA 1.353 56.231 54.840 0.063 0.000 0.752 118 L CB -1.320 40.771 42.059 0.053 0.000 0.891 118 L HN 0.354 nan 8.230 nan 0.000 0.432 119 P HA -0.135 nan 4.420 nan 0.000 0.223 119 P C 0.680 177.965 177.300 -0.025 0.000 1.144 119 P CA 1.202 64.304 63.100 0.003 0.000 0.783 119 P CB -0.032 31.683 31.700 0.025 0.000 0.771 120 D N -1.529 118.862 120.400 -0.014 0.000 2.333 120 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 120 D C 1.726 177.906 176.300 -0.201 0.000 0.984 120 D CA 0.255 54.202 54.000 -0.087 0.000 0.873 120 D CB -0.235 40.618 40.800 0.090 0.000 0.935 120 D HN 0.076 nan 8.370 nan 0.000 0.521 121 L N 1.489 122.642 121.223 -0.115 0.000 2.046 121 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 121 L C -0.896 175.859 176.870 -0.191 0.000 1.077 121 L CA 1.886 56.647 54.840 -0.131 0.000 0.747 121 L CB -1.359 40.667 42.059 -0.053 0.000 0.896 121 L HN -0.078 nan 8.230 nan 0.000 0.432 122 P HA -0.128 nan 4.420 nan 0.000 0.216 122 P C 2.035 179.167 177.300 -0.279 0.000 1.150 122 P CA 1.295 64.279 63.100 -0.193 0.000 0.837 122 P CB 0.059 31.668 31.700 -0.152 0.000 0.786 123 V N -0.603 119.085 119.914 -0.378 0.000 2.323 123 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 123 V C 2.362 178.186 176.094 -0.450 0.000 1.041 123 V CA 1.386 63.386 62.300 -0.501 0.000 1.025 123 V CB -1.045 30.310 31.823 -0.780 0.000 0.656 123 V HN 0.035 nan 8.190 nan 0.000 0.451 124 I N -0.168 120.144 120.570 -0.430 0.000 2.194 124 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 124 I C 2.694 178.636 176.117 -0.292 0.000 1.093 124 I CA 1.735 62.855 61.300 -0.300 0.000 1.355 124 I CB -0.332 37.532 38.000 -0.227 0.000 1.046 124 I HN 0.225 nan 8.210 nan 0.000 0.413 125 R N -0.074 120.273 120.500 -0.255 0.000 2.236 125 R HA -0.013 4.326 4.340 -0.000 0.000 0.208 125 R C 2.114 178.342 176.300 -0.121 0.000 1.036 125 R CA 0.608 56.595 56.100 -0.189 0.000 1.001 125 R CB 0.022 30.225 30.300 -0.163 0.000 0.896 125 R HN 0.355 nan 8.270 nan 0.000 0.464 126 R N -0.067 120.311 120.500 -0.203 0.000 2.225 126 R HA 0.072 4.412 4.340 -0.000 0.000 0.194 126 R C 0.879 177.057 176.300 -0.203 0.000 0.957 126 R CA 0.125 56.077 56.100 -0.246 0.000 1.042 126 R CB 0.532 30.523 30.300 -0.516 0.000 1.004 126 R HN 0.010 nan 8.270 nan 0.000 0.509 127 V N -2.360 117.463 119.914 -0.151 0.000 3.336 127 V HA 0.424 4.544 4.120 -0.000 0.000 0.304 127 V C 1.377 177.563 176.094 0.154 0.000 1.073 127 V CA -0.084 62.211 62.300 -0.008 0.000 1.074 127 V CB 0.896 32.719 31.823 0.000 0.000 1.161 127 V HN 0.183 nan 8.190 nan 0.000 0.460 128 G N 0.148 109.028 108.800 0.133 0.000 2.402 128 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 128 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 128 G C 0.421 175.376 174.900 0.091 0.000 1.162 128 G CA 1.093 46.244 45.100 0.085 0.000 0.777 128 G HN 0.732 nan 8.290 nan 0.000 0.539 129 L N 1.420 122.755 121.223 0.186 0.000 2.401 129 L HA 0.699 5.039 4.340 -0.000 0.000 0.263 129 L C 0.025 177.114 176.870 0.365 0.000 1.004 129 L CA -0.917 54.090 54.840 0.278 0.000 0.881 129 L CB 1.073 43.221 42.059 0.148 0.000 1.219 129 L HN 0.005 nan 8.230 nan 0.000 0.441 130 G N 5.170 114.236 108.800 0.444 0.000 2.347 130 G HA2 0.593 4.553 3.960 -0.000 0.000 0.314 130 G HA3 0.593 4.553 3.960 -0.000 0.000 0.314 130 G C -0.675 174.244 174.900 0.032 0.000 1.126 130 G CA -0.437 44.699 45.100 0.061 0.000 0.929 130 G HN 0.480 nan 8.290 nan 0.000 0.441 131 M N 1.307 120.961 119.600 0.090 0.000 2.591 131 M HA 0.645 5.125 4.480 -0.000 0.000 0.306 131 M C -0.150 176.142 176.300 -0.013 0.000 1.190 131 M CA -0.787 54.551 55.300 0.064 0.000 0.889 131 M CB 2.730 35.438 32.600 0.179 0.000 1.728 131 M HN 0.548 nan 8.290 nan 0.000 0.458 132 A N 1.554 124.371 122.820 -0.004 0.000 2.340 132 A HA 0.782 5.102 4.320 -0.000 0.000 0.331 132 A C -0.359 177.222 177.584 -0.004 0.000 1.140 132 A CA -0.764 51.267 52.037 -0.010 0.000 0.801 132 A CB 0.939 19.936 19.000 -0.004 0.000 1.234 132 A HN 0.754 nan 8.150 nan 0.000 0.469 133 V N -0.256 119.653 119.914 -0.008 0.000 3.264 133 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 133 V C 1.451 177.555 176.094 0.018 0.000 1.086 133 V CA 0.307 62.612 62.300 0.007 0.000 1.090 133 V CB 0.371 32.197 31.823 0.006 0.000 1.112 133 V HN 1.472 nan 8.190 nan 0.000 0.472 134 A N 2.141 124.975 122.820 0.024 0.000 1.940 134 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 134 A C 1.571 179.166 177.584 0.019 0.000 1.176 134 A CA 1.888 53.938 52.037 0.023 0.000 0.631 134 A CB -0.955 18.060 19.000 0.025 0.000 0.814 134 A HN 1.165 nan 8.150 nan 0.000 0.446 135 N N -0.156 118.556 118.700 0.019 0.000 2.320 135 N HA 0.395 5.135 4.740 -0.000 0.000 0.237 135 N C 0.218 175.741 175.510 0.022 0.000 1.129 135 N CA 0.430 53.491 53.050 0.018 0.000 0.854 135 N CB -0.552 37.945 38.487 0.015 0.000 1.083 135 N HN 0.359 nan 8.380 nan 0.000 0.504 136 A N 0.551 123.385 122.820 0.023 0.000 2.429 136 A HA 0.542 4.862 4.320 -0.000 0.000 0.242 136 A C 0.748 178.355 177.584 0.038 0.000 1.088 136 A CA -0.065 51.989 52.037 0.029 0.000 0.784 136 A CB -0.237 18.778 19.000 0.025 0.000 1.038 136 A HN 0.541 nan 8.150 nan 0.000 0.501 137 A N 0.864 123.715 122.820 0.053 0.000 2.531 137 A HA 0.369 4.689 4.320 -0.000 0.000 0.236 137 A C 1.618 179.253 177.584 0.086 0.000 1.062 137 A CA 0.450 52.531 52.037 0.073 0.000 0.760 137 A CB -0.325 18.731 19.000 0.094 0.000 0.995 137 A HN 1.947 nan 8.150 nan 0.000 0.501 138 S N 2.107 117.862 115.700 0.092 0.000 2.383 138 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 138 S C 1.590 176.263 174.600 0.122 0.000 1.030 138 S CA 1.788 60.039 58.200 0.085 0.000 1.002 138 S CB -0.627 62.622 63.200 0.082 0.000 0.829 138 S HN 0.804 nan 8.310 nan 0.000 0.467 139 F N 2.347 122.317 119.950 0.034 0.000 2.216 139 F HA 0.017 4.544 4.527 -0.000 0.000 0.300 139 F C 2.209 178.077 175.800 0.114 0.000 1.085 139 F CA 0.752 58.798 58.000 0.076 0.000 1.326 139 F CB -0.317 38.728 39.000 0.076 0.000 1.027 139 F HN 0.058 nan 8.300 nan 0.000 0.497 140 V N 0.499 120.472 119.914 0.098 0.000 2.323 140 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 140 V C 2.450 178.515 176.094 -0.048 0.000 1.041 140 V CA 1.881 64.185 62.300 0.007 0.000 1.025 140 V CB -0.598 31.251 31.823 0.042 0.000 0.656 140 V HN 0.208 nan 8.190 nan 0.000 0.451 141 R N 0.004 120.488 120.500 -0.026 0.000 2.103 141 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 141 R C 2.278 178.517 176.300 -0.101 0.000 1.142 141 R CA 1.841 57.915 56.100 -0.042 0.000 0.960 141 R CB -0.385 29.906 30.300 -0.016 0.000 0.858 141 R HN 0.616 nan 8.270 nan 0.000 0.439 142 E N -0.398 119.704 120.200 -0.163 0.000 2.085 142 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 142 E C 1.356 177.701 176.600 -0.426 0.000 0.994 142 E CA 1.380 57.597 56.400 -0.305 0.000 0.801 142 E CB -0.051 29.394 29.700 -0.425 0.000 0.743 142 E HN 0.543 nan 8.360 nan 0.000 0.453 143 H N -0.954 117.931 119.070 -0.309 0.000 2.551 143 H HA 0.304 4.860 4.556 -0.000 0.000 0.271 143 H C 0.007 175.193 175.328 -0.237 0.000 0.984 143 H CA -0.017 55.858 56.048 -0.288 0.000 1.164 143 H CB 0.629 30.153 29.762 -0.396 0.000 1.437 143 H HN 0.049 nan 8.280 nan 0.000 0.550 144 A N -0.449 122.298 122.820 -0.121 0.000 2.304 144 A HA 0.142 4.462 4.320 -0.000 0.000 0.271 144 A C 0.338 177.858 177.584 -0.106 0.000 1.091 144 A CA -0.386 51.549 52.037 -0.170 0.000 0.812 144 A CB 0.362 19.306 19.000 -0.094 0.000 1.056 144 A HN 0.580 nan 8.150 nan 0.000 0.489 145 H N 0.365 119.441 119.070 0.010 0.000 2.457 145 H HA 0.234 4.790 4.556 -0.000 0.000 0.294 145 H C 1.127 176.465 175.328 0.017 0.000 1.064 145 H CA 0.735 56.791 56.048 0.013 0.000 1.330 145 H CB 0.311 30.090 29.762 0.027 0.000 1.395 145 H HN 0.790 nan 8.280 nan 0.000 0.541 146 G N -0.468 108.406 108.800 0.124 0.000 2.576 146 G HA2 0.512 4.472 3.960 -0.000 0.000 0.290 146 G HA3 0.512 4.472 3.960 -0.000 0.000 0.290 146 G C -1.747 173.192 174.900 0.065 0.000 1.442 146 G CA -0.814 44.340 45.100 0.090 0.000 0.792 146 G HN 0.059 nan 8.290 nan 0.000 0.491 147 I N 1.162 121.766 120.570 0.055 0.000 2.533 147 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 147 I C 0.701 176.853 176.117 0.058 0.000 1.056 147 I CA -0.883 60.443 61.300 0.044 0.000 1.057 147 I CB 2.503 40.518 38.000 0.024 0.000 1.240 147 I HN 0.665 nan 8.210 nan 0.000 0.423 148 T N 1.563 116.155 114.554 0.064 0.000 2.898 148 T HA 0.282 4.632 4.350 -0.000 0.000 0.301 148 T C 1.022 175.755 174.700 0.054 0.000 1.049 148 T CA -0.345 61.801 62.100 0.076 0.000 1.095 148 T CB 1.229 70.150 68.868 0.089 0.000 0.976 148 T HN 0.590 nan 8.240 nan 0.000 0.539 149 R N 1.157 121.690 120.500 0.054 0.000 2.073 149 R HA 0.167 4.507 4.340 -0.000 0.000 0.229 149 R C 1.386 177.709 176.300 0.038 0.000 1.120 149 R CA 0.928 57.053 56.100 0.041 0.000 0.967 149 R CB -0.456 29.868 30.300 0.039 0.000 0.862 149 R HN 0.825 nan 8.270 nan 0.000 0.436 150 A N 1.537 124.384 122.820 0.046 0.000 2.371 150 A HA 0.121 4.441 4.320 -0.000 0.000 0.257 150 A C -0.188 177.418 177.584 0.037 0.000 1.089 150 A CA -0.298 51.764 52.037 0.041 0.000 0.794 150 A CB 0.399 19.428 19.000 0.049 0.000 1.029 150 A HN 0.216 nan 8.150 nan 0.000 0.488 151 Q N 0.364 120.181 119.800 0.030 0.000 2.443 151 Q HA 0.391 4.731 4.340 -0.000 0.000 0.232 151 Q C 0.870 176.886 176.000 0.028 0.000 1.026 151 Q CA 0.120 55.938 55.803 0.025 0.000 0.924 151 Q CB 0.539 29.289 28.738 0.019 0.000 1.256 151 Q HN 0.913 nan 8.270 nan 0.000 0.519 152 G N -0.630 108.185 108.800 0.024 0.000 2.414 152 G HA2 0.282 4.242 3.960 -0.000 0.000 0.236 152 G HA3 0.282 4.242 3.960 -0.000 0.000 0.236 152 G C 0.836 175.751 174.900 0.025 0.000 1.293 152 G CA 0.206 45.321 45.100 0.025 0.000 0.869 152 G HN 0.858 nan 8.290 nan 0.000 0.556 153 G N 1.088 109.908 108.800 0.032 0.000 2.184 153 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 153 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 153 G C 0.481 175.399 174.900 0.030 0.000 0.975 153 G CA 0.667 45.785 45.100 0.031 0.000 0.642 153 G HN 0.770 nan 8.290 nan 0.000 0.536 154 E N -0.547 119.672 120.200 0.031 0.000 3.157 154 E HA 0.456 4.806 4.350 -0.000 0.000 0.203 154 E C 1.248 177.868 176.600 0.034 0.000 0.982 154 E CA 0.098 56.515 56.400 0.028 0.000 1.217 154 E CB 0.395 30.109 29.700 0.023 0.000 1.123 154 E HN 1.314 nan 8.360 nan 0.000 0.457 155 G N 0.959 109.784 108.800 0.041 0.000 2.141 155 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.231 155 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.231 155 G C 1.044 175.987 174.900 0.072 0.000 0.984 155 G CA 0.221 45.351 45.100 0.050 0.000 0.660 155 G HN 0.450 nan 8.290 nan 0.000 0.525 156 A N 0.294 123.158 122.820 0.072 0.000 1.902 156 A HA 0.385 4.705 4.320 -0.000 0.000 0.217 156 A C 2.828 180.505 177.584 0.155 0.000 1.181 156 A CA 2.699 54.792 52.037 0.094 0.000 0.623 156 A CB -0.836 18.201 19.000 0.062 0.000 0.818 156 A HN 1.805 nan 8.150 nan 0.000 0.443 157 A N -0.206 122.703 122.820 0.148 0.000 1.933 157 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 157 A C 2.165 179.914 177.584 0.275 0.000 1.175 157 A CA 2.125 54.316 52.037 0.256 0.000 0.628 157 A CB -0.442 18.595 19.000 0.061 0.000 0.814 157 A HN 0.476 nan 8.150 nan 0.000 0.444 158 R N 0.443 121.034 120.500 0.152 0.000 2.083 158 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 158 R C 2.038 178.426 176.300 0.148 0.000 1.137 158 R CA 2.230 58.405 56.100 0.125 0.000 0.951 158 R CB -0.655 29.690 30.300 0.075 0.000 0.851 158 R HN 0.687 nan 8.270 nan 0.000 0.434 159 E N -1.201 119.093 120.200 0.156 0.000 2.110 159 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 159 E C 1.683 178.394 176.600 0.186 0.000 0.988 159 E CA 1.256 57.743 56.400 0.144 0.000 0.804 159 E CB -0.270 29.508 29.700 0.130 0.000 0.745 159 E HN 0.410 nan 8.360 nan 0.000 0.458 160 F N 0.869 120.870 119.950 0.085 0.000 2.113 160 F HA -0.191 4.336 4.527 0.000 0.000 0.297 160 F C 2.255 178.103 175.800 0.081 0.000 1.103 160 F CA 1.400 59.449 58.000 0.080 0.000 1.248 160 F CB -0.634 38.432 39.000 0.109 0.000 0.999 160 F HN 0.135 nan 8.300 nan 0.000 0.475 161 C N 0.918 120.307 119.300 0.149 0.000 2.413 161 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 161 C C 2.687 177.653 174.990 -0.039 0.000 1.248 161 C CA 1.508 60.544 59.018 0.029 0.000 1.742 161 C CB -1.267 26.562 27.740 0.149 0.000 2.017 161 C HN 0.538 nan 8.230 nan 0.000 0.481 162 E N 0.095 120.299 120.200 0.006 0.000 2.150 162 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 162 E C 2.002 178.575 176.600 -0.045 0.000 0.985 162 E CA 0.701 57.093 56.400 -0.014 0.000 0.814 162 E CB -0.258 29.458 29.700 0.027 0.000 0.752 162 E HN 0.494 nan 8.360 nan 0.000 0.466 163 L N 1.320 122.511 121.223 -0.055 0.000 2.017 163 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 163 L C 2.019 178.820 176.870 -0.116 0.000 1.073 163 L CA 1.589 56.388 54.840 -0.069 0.000 0.745 163 L CB -0.336 41.691 42.059 -0.053 0.000 0.894 163 L HN 0.085 nan 8.230 nan 0.000 0.432 164 I N -1.242 119.208 120.570 -0.200 0.000 2.202 164 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 164 I C 2.428 178.475 176.117 -0.116 0.000 1.091 164 I CA 1.288 62.472 61.300 -0.192 0.000 1.368 164 I CB -0.355 37.472 38.000 -0.289 0.000 1.058 164 I HN 0.246 nan 8.210 nan 0.000 0.410 165 L N 0.062 121.225 121.223 -0.101 0.000 2.012 165 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 165 L C 2.801 179.626 176.870 -0.075 0.000 1.073 165 L CA 1.761 56.553 54.840 -0.080 0.000 0.748 165 L CB -0.595 41.414 42.059 -0.083 0.000 0.891 165 L HN 0.290 nan 8.230 nan 0.000 0.431 166 S N -0.256 115.401 115.700 -0.072 0.000 2.356 166 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 166 S C 2.148 176.721 174.600 -0.045 0.000 1.032 166 S CA 1.169 59.337 58.200 -0.054 0.000 1.005 166 S CB -0.181 62.996 63.200 -0.038 0.000 0.867 166 S HN 0.409 nan 8.310 nan 0.000 0.449 167 A N 0.618 123.407 122.820 -0.051 0.000 2.024 167 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 167 A C 2.028 179.588 177.584 -0.040 0.000 1.164 167 A CA 1.480 53.491 52.037 -0.044 0.000 0.643 167 A CB -0.507 18.460 19.000 -0.054 0.000 0.806 167 A HN 0.767 nan 8.150 nan 0.000 0.451 168 Q N -1.529 118.244 119.800 -0.045 0.000 2.280 168 Q HA 0.300 4.640 4.340 -0.000 0.000 0.201 168 Q C 0.839 176.820 176.000 -0.032 0.000 0.890 168 Q CA 0.187 55.968 55.803 -0.037 0.000 0.947 168 Q CB 0.287 29.001 28.738 -0.039 0.000 1.081 168 Q HN 0.801 nan 8.270 nan 0.000 0.502 169 G N 1.982 110.762 108.800 -0.033 0.000 2.249 169 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.273 169 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.273 169 G C 0.360 175.240 174.900 -0.033 0.000 1.036 169 G CA 0.481 45.564 45.100 -0.028 0.000 0.824 169 G HN 0.327 nan 8.290 nan 0.000 0.504 170 N N -0.991 117.681 118.700 -0.046 0.000 2.181 170 N HA 0.145 4.885 4.740 -0.000 0.000 0.207 170 N C 1.913 177.375 175.510 -0.080 0.000 1.182 170 N CA 0.123 53.143 53.050 -0.050 0.000 0.893 170 N CB 0.139 38.601 38.487 -0.042 0.000 1.032 170 N HN 0.333 nan 8.380 nan 0.000 0.513 171 L N 2.052 123.207 121.223 -0.114 0.000 2.046 171 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 171 L C 1.820 178.531 176.870 -0.265 0.000 1.077 171 L CA 1.842 56.541 54.840 -0.234 0.000 0.747 171 L CB -0.479 41.440 42.059 -0.234 0.000 0.896 171 L HN 0.094 nan 8.230 nan 0.000 0.432 172 E N -0.608 119.529 120.200 -0.104 0.000 2.085 172 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 172 E C 2.158 178.769 176.600 0.019 0.000 0.994 172 E CA 1.232 57.631 56.400 -0.003 0.000 0.801 172 E CB -0.316 29.395 29.700 0.019 0.000 0.743 172 E HN 0.631 nan 8.360 nan 0.000 0.453 173 A N 1.623 124.436 122.820 -0.012 0.000 1.858 173 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 173 A C 2.444 180.033 177.584 0.009 0.000 1.190 173 A CA 1.860 53.895 52.037 -0.003 0.000 0.617 173 A CB -0.814 18.176 19.000 -0.015 0.000 0.827 173 A HN 0.305 nan 8.150 nan 0.000 0.443 174 A N -0.920 121.895 122.820 -0.008 0.000 1.908 174 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 174 A C 1.959 179.660 177.584 0.196 0.000 1.181 174 A CA 1.832 53.896 52.037 0.046 0.000 0.627 174 A CB -1.074 17.929 19.000 0.005 0.000 0.818 174 A HN 0.781 nan 8.150 nan 0.000 0.445 175 H N -1.248 117.895 119.070 0.123 0.000 2.423 175 H HA -0.041 4.515 4.556 -0.000 0.000 0.297 175 H C 2.483 177.895 175.328 0.140 0.000 1.075 175 H CA 0.729 56.883 56.048 0.175 0.000 1.342 175 H CB 0.164 29.986 29.762 0.101 0.000 1.395 175 H HN 0.498 nan 8.280 nan 0.000 0.530 176 S N 0.146 115.950 115.700 0.173 0.000 2.383 176 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 176 S C 2.333 176.925 174.600 -0.014 0.000 1.030 176 S CA 0.922 59.163 58.200 0.069 0.000 1.002 176 S CB -0.179 63.039 63.200 0.031 0.000 0.829 176 S HN 0.178 nan 8.310 nan 0.000 0.467 177 V N 0.092 119.934 119.914 -0.119 0.000 2.546 177 V HA -0.202 3.918 4.120 -0.000 0.000 0.254 177 V C 1.470 177.298 176.094 -0.442 0.000 1.076 177 V CA 1.648 63.734 62.300 -0.355 0.000 1.087 177 V CB -0.877 30.578 31.823 -0.613 0.000 0.674 177 V HN 0.585 nan 8.190 nan 0.000 0.470 178 Y N -2.133 118.187 120.300 0.033 0.000 2.442 178 Y HA 0.363 4.913 4.550 -0.000 0.000 0.250 178 Y C 1.444 177.346 175.900 0.003 0.000 1.113 178 Y CA -0.234 57.875 58.100 0.015 0.000 1.273 178 Y CB 0.376 38.843 38.460 0.011 0.000 1.138 178 Y HN 0.168 nan 8.280 nan 0.000 0.522 179 L N 0.207 121.496 121.223 0.111 0.000 2.818 179 L HA 0.368 4.708 4.340 -0.000 0.000 0.243 179 L C 0.042 176.933 176.870 0.034 0.000 1.185 179 L CA 0.165 55.046 54.840 0.068 0.000 0.988 179 L CB -0.204 41.893 42.059 0.064 0.000 1.292 179 L HN -0.014 nan 8.230 nan 0.000 0.519 180 E N 0.000 120.210 120.200 0.017 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.401 56.400 0.002 0.000 0.976 180 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440