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 2xqe_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.884 175.900 -0.026 0.000 1.272 3 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 3 Y CB 0.000 38.439 38.460 -0.036 0.000 1.050 4 R N 1.098 121.618 120.500 0.033 0.000 2.707 4 R HA 0.867 5.207 4.340 -0.000 0.000 0.272 4 R C -1.622 174.670 176.300 -0.015 0.000 1.011 4 R CA -1.038 55.072 56.100 0.017 0.000 0.893 4 R CB 3.121 33.427 30.300 0.010 0.000 1.233 4 R HN 0.283 nan 8.270 nan 0.000 0.464 5 L N 1.307 122.513 121.223 -0.029 0.000 2.409 5 L HA 0.561 4.901 4.340 -0.000 0.000 0.255 5 L C -1.276 175.551 176.870 -0.071 0.000 1.027 5 L CA -1.217 53.597 54.840 -0.043 0.000 0.834 5 L CB 2.581 44.620 42.059 -0.034 0.000 1.426 5 L HN 0.352 nan 8.230 nan 0.000 0.411 6 K N 1.587 121.947 120.400 -0.067 0.000 2.307 6 K HA 0.694 5.014 4.320 -0.000 0.000 0.263 6 K C -0.781 175.718 176.600 -0.167 0.000 0.973 6 K CA -0.194 56.068 56.287 -0.042 0.000 0.846 6 K CB 1.986 34.548 32.500 0.104 0.000 1.100 6 K HN 0.528 nan 8.250 nan 0.000 0.438 7 A N 3.159 125.860 122.820 -0.198 0.000 2.288 7 A HA 0.536 4.856 4.320 -0.000 0.000 0.320 7 A C -1.200 176.276 177.584 -0.180 0.000 1.217 7 A CA -0.684 51.140 52.037 -0.355 0.000 0.840 7 A CB 0.216 18.932 19.000 -0.473 0.000 1.179 7 A HN 0.535 nan 8.150 nan 0.000 0.504 8 Y N 2.006 121.959 120.300 -0.579 0.000 2.477 8 Y HA 0.290 4.840 4.550 -0.000 0.000 0.349 8 Y C 0.172 175.845 175.900 -0.377 0.000 0.977 8 Y CA -1.518 56.273 58.100 -0.515 0.000 1.214 8 Y CB -0.922 37.060 38.460 -0.796 0.000 1.124 8 Y HN 0.586 nan 8.280 nan 0.000 0.521 9 Y N 2.224 122.528 120.300 0.007 0.000 3.073 9 Y HA -0.136 4.414 4.550 -0.000 0.000 0.343 9 Y C 1.170 177.201 175.900 0.218 0.000 1.274 9 Y CA 0.688 58.833 58.100 0.075 0.000 1.554 9 Y CB 0.467 38.965 38.460 0.063 0.000 1.250 9 Y HN 0.433 nan 8.280 nan 0.000 0.622 10 R N 2.963 123.682 120.500 0.366 0.000 2.272 10 R HA 0.123 4.463 4.340 -0.000 0.000 0.323 10 R C 0.335 176.772 176.300 0.228 0.000 1.002 10 R CA -0.560 55.753 56.100 0.355 0.000 0.900 10 R CB 0.641 31.133 30.300 0.320 0.000 1.151 10 R HN 0.750 nan 8.270 nan 0.000 0.507 11 E N 2.550 122.864 120.200 0.190 0.000 2.035 11 E HA -0.129 4.221 4.350 -0.000 0.000 0.204 11 E C 0.666 177.319 176.600 0.088 0.000 1.025 11 E CA 1.630 58.103 56.400 0.121 0.000 0.835 11 E CB 0.008 29.761 29.700 0.088 0.000 0.764 11 E HN 0.807 nan 8.360 nan 0.000 0.457 12 G N 0.122 108.961 108.800 0.065 0.000 2.423 12 G HA2 0.049 4.009 3.960 -0.000 0.000 0.234 12 G HA3 0.049 4.009 3.960 -0.000 0.000 0.234 12 G C -1.207 173.703 174.900 0.016 0.000 2.480 12 G CA -0.500 44.623 45.100 0.038 0.000 0.953 12 G HN 0.105 nan 8.290 nan 0.000 0.575 13 E N 1.738 121.938 120.200 0.000 0.000 2.761 13 E HA 0.390 4.740 4.350 -0.000 0.000 0.266 13 E C -0.312 176.268 176.600 -0.034 0.000 1.097 13 E CA -1.007 55.384 56.400 -0.014 0.000 0.773 13 E CB 1.103 30.796 29.700 -0.011 0.000 1.453 13 E HN 0.468 nan 8.360 nan 0.000 0.388 14 K N 1.791 122.172 120.400 -0.032 0.000 6.088 14 K HA -0.158 4.162 4.320 -0.000 0.000 0.624 14 K C -1.933 174.633 176.600 -0.058 0.000 1.685 14 K CA 0.068 56.331 56.287 -0.041 0.000 1.516 14 K CB -0.334 32.144 32.500 -0.038 0.000 1.815 14 K HN 0.356 nan 8.250 nan 0.000 0.319 15 P HA -0.285 nan 4.420 nan 0.000 0.214 15 P C 1.336 178.589 177.300 -0.078 0.000 1.163 15 P CA 2.061 65.112 63.100 -0.081 0.000 0.883 15 P CB -0.038 31.602 31.700 -0.099 0.000 0.788 16 S N 0.752 116.414 115.700 -0.063 0.000 2.392 16 S HA -0.236 4.234 4.470 -0.000 0.000 0.232 16 S C 2.288 176.856 174.600 -0.054 0.000 1.041 16 S CA 1.611 59.780 58.200 -0.052 0.000 1.026 16 S CB -1.647 61.530 63.200 -0.040 0.000 0.845 16 S HN 0.246 nan 8.310 nan 0.000 0.465 17 A N 3.019 125.803 122.820 -0.060 0.000 1.865 17 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 17 A C 2.315 179.849 177.584 -0.084 0.000 1.191 17 A CA 1.687 53.685 52.037 -0.064 0.000 0.623 17 A CB -0.931 18.030 19.000 -0.065 0.000 0.826 17 A HN 0.458 nan 8.150 nan 0.000 0.444 18 L N 0.317 121.466 121.223 -0.123 0.000 1.976 18 L HA -0.309 4.031 4.340 -0.000 0.000 0.223 18 L C 2.899 179.709 176.870 -0.100 0.000 1.081 18 L CA 2.934 57.672 54.840 -0.171 0.000 0.784 18 L CB -1.691 40.235 42.059 -0.221 0.000 0.896 18 L HN 0.729 nan 8.230 nan 0.000 0.438 19 R N 1.083 121.540 120.500 -0.072 0.000 2.070 19 R HA -0.186 4.154 4.340 -0.000 0.000 0.233 19 R C 2.197 178.479 176.300 -0.032 0.000 1.137 19 R CA 1.560 57.635 56.100 -0.043 0.000 0.945 19 R CB -0.898 29.379 30.300 -0.038 0.000 0.845 19 R HN 0.442 nan 8.270 nan 0.000 0.430 20 R N 0.914 121.394 120.500 -0.034 0.000 2.261 20 R HA -0.057 4.283 4.340 -0.000 0.000 0.236 20 R C 1.769 178.057 176.300 -0.021 0.000 1.141 20 R CA 1.393 57.479 56.100 -0.024 0.000 1.001 20 R CB -0.317 29.968 30.300 -0.025 0.000 0.866 20 R HN 0.381 nan 8.270 nan 0.000 0.468 21 A N 0.143 122.945 122.820 -0.029 0.000 1.922 21 A HA 0.411 4.731 4.320 -0.000 0.000 0.216 21 A C 1.971 179.551 177.584 -0.008 0.000 1.370 21 A CA 0.858 52.882 52.037 -0.022 0.000 0.627 21 A CB -0.106 18.872 19.000 -0.038 0.000 1.060 21 A HN 0.477 nan 8.150 nan 0.000 0.487 22 G N -1.498 107.296 108.800 -0.010 0.000 4.378 22 G HA2 0.141 4.101 3.960 -0.000 0.000 0.191 22 G HA3 0.141 4.101 3.960 -0.000 0.000 0.191 22 G C 0.123 175.035 174.900 0.020 0.000 0.748 22 G CA -0.080 45.027 45.100 0.011 0.000 0.826 22 G HN 0.390 nan 8.290 nan 0.000 0.464 23 K N 0.451 120.855 120.400 0.006 0.000 2.126 23 K HA 0.611 4.931 4.320 -0.000 0.000 0.257 23 K C -0.682 175.929 176.600 0.017 0.000 1.007 23 K CA -0.429 55.885 56.287 0.044 0.000 0.928 23 K CB 2.073 34.578 32.500 0.008 0.000 1.013 23 K HN 0.096 nan 8.250 nan 0.000 0.473 24 L N 4.386 125.635 121.223 0.043 0.000 2.283 24 L HA 0.335 4.675 4.340 -0.000 0.000 0.281 24 L C -2.271 174.615 176.870 0.025 0.000 1.033 24 L CA -2.281 52.537 54.840 -0.036 0.000 0.848 24 L CB 1.197 43.155 42.059 -0.169 0.000 1.226 24 L HN 0.437 nan 8.230 nan 0.000 0.429 25 P HA 0.237 nan 4.420 nan 0.000 0.269 25 P C -0.443 176.982 177.300 0.207 0.000 1.215 25 P CA 0.164 63.330 63.100 0.111 0.000 0.780 25 P CB 1.634 33.337 31.700 0.004 0.000 0.898 26 G N -0.575 108.411 108.800 0.310 0.000 2.664 26 G HA2 0.542 4.502 3.960 -0.000 0.000 0.303 26 G HA3 0.542 4.502 3.960 -0.000 0.000 0.303 26 G C -1.737 173.437 174.900 0.457 0.000 1.243 26 G CA -0.400 44.951 45.100 0.418 0.000 0.826 26 G HN 0.606 nan 8.290 nan 0.000 0.498 27 V N -0.253 119.867 119.914 0.344 0.000 3.036 27 V HA 0.571 4.691 4.120 -0.000 0.000 0.280 27 V C -1.575 174.686 176.094 0.279 0.000 1.497 27 V CA -0.584 61.903 62.300 0.311 0.000 0.982 27 V CB 1.976 34.039 31.823 0.400 0.000 1.171 27 V HN 1.224 nan 8.190 nan 0.000 0.444 28 M N 6.514 126.227 119.600 0.188 0.000 2.644 28 M HA 1.013 5.493 4.480 -0.000 0.000 0.316 28 M C -0.751 175.669 176.300 0.201 0.000 1.200 28 M CA -0.430 54.925 55.300 0.093 0.000 0.944 28 M CB 1.489 34.066 32.600 -0.038 0.000 1.691 28 M HN 1.108 nan 8.290 nan 0.000 0.471 29 Y N -1.794 118.616 120.300 0.182 0.000 2.879 29 Y HA 0.687 5.237 4.550 -0.000 0.000 0.385 29 Y C -1.912 174.172 175.900 0.307 0.000 1.153 29 Y CA -1.658 56.557 58.100 0.193 0.000 1.245 29 Y CB 0.559 39.111 38.460 0.155 0.000 1.472 29 Y HN 1.187 nan 8.280 nan 0.000 0.490 30 N N 0.211 119.263 118.700 0.586 0.000 3.465 30 N HA 0.132 4.872 4.740 -0.000 0.000 0.244 30 N C -0.130 175.573 175.510 0.322 0.000 1.454 30 N CA -0.576 52.811 53.050 0.562 0.000 0.865 30 N CB 0.885 39.423 38.487 0.084 0.000 1.439 30 N HN 0.975 nan 8.380 nan 0.000 0.480 31 R N -0.444 120.162 120.500 0.177 0.000 2.407 31 R HA -0.124 4.216 4.340 -0.000 0.000 0.241 31 R C 0.529 176.881 176.300 0.087 0.000 1.180 31 R CA 1.908 58.036 56.100 0.045 0.000 1.048 31 R CB -0.755 29.483 30.300 -0.103 0.000 0.847 31 R HN 0.672 nan 8.270 nan 0.000 0.488 32 H N -1.282 117.863 119.070 0.125 0.000 2.247 32 H HA 0.207 4.763 4.556 -0.000 0.000 0.267 32 H C 0.117 175.510 175.328 0.108 0.000 0.952 32 H CA -0.533 55.571 56.048 0.093 0.000 1.250 32 H CB 0.191 29.991 29.762 0.065 0.000 1.441 32 H HN 0.027 nan 8.280 nan 0.000 0.553 33 L N 2.244 123.628 121.223 0.269 0.000 2.469 33 L HA 0.224 4.564 4.340 -0.000 0.000 0.253 33 L C -0.143 176.876 176.870 0.247 0.000 1.143 33 L CA -0.145 54.822 54.840 0.213 0.000 0.804 33 L CB 0.736 42.903 42.059 0.179 0.000 1.214 33 L HN 0.584 nan 8.230 nan 0.000 0.476 34 N N 0.086 118.921 118.700 0.225 0.000 3.348 34 N HA 0.027 4.767 4.740 -0.000 0.000 0.160 34 N C -0.951 174.681 175.510 0.205 0.000 1.096 34 N CA -0.537 52.665 53.050 0.254 0.000 2.544 34 N CB -0.172 38.421 38.487 0.177 0.000 1.374 34 N HN 0.354 nan 8.380 nan 0.000 0.748 35 R N 2.008 122.625 120.500 0.194 0.000 2.294 35 R HA 0.304 4.644 4.340 -0.000 0.000 0.319 35 R C 0.312 176.709 176.300 0.162 0.000 0.984 35 R CA -0.569 55.641 56.100 0.182 0.000 0.861 35 R CB 1.094 31.530 30.300 0.228 0.000 1.104 35 R HN 0.354 nan 8.270 nan 0.000 0.451 36 K N 1.673 122.175 120.400 0.170 0.000 2.527 36 K HA 0.173 4.493 4.320 -0.000 0.000 0.278 36 K C 0.341 177.023 176.600 0.136 0.000 0.981 36 K CA -0.259 56.129 56.287 0.170 0.000 1.009 36 K CB 0.242 32.830 32.500 0.146 0.000 0.895 36 K HN 0.356 nan 8.250 nan 0.000 0.493 37 V N -0.605 119.385 119.914 0.127 0.000 5.269 37 V HA 0.685 4.805 4.120 -0.000 0.000 0.294 37 V C -1.507 174.709 176.094 0.204 0.000 1.520 37 V CA -0.581 61.746 62.300 0.046 0.000 0.796 37 V CB 0.750 32.474 31.823 -0.164 0.000 1.354 37 V HN 1.199 nan 8.190 nan 0.000 0.438 38 Y N -0.376 119.905 120.300 -0.032 0.000 2.098 38 Y HA 0.600 5.150 4.550 -0.000 0.000 0.315 38 Y C -1.274 174.521 175.900 -0.175 0.000 1.348 38 Y CA -0.666 57.404 58.100 -0.050 0.000 1.554 38 Y CB -0.499 37.952 38.460 -0.015 0.000 1.270 38 Y HN 1.431 nan 8.280 nan 0.000 0.394 39 V N 0.128 119.946 119.914 -0.159 0.000 3.369 39 V HA 0.702 4.822 4.120 -0.000 0.000 0.301 39 V C -0.436 175.569 176.094 -0.148 0.000 1.184 39 V CA -0.255 61.851 62.300 -0.323 0.000 1.013 39 V CB 1.908 33.674 31.823 -0.095 0.000 1.230 39 V HN 0.957 nan 8.190 nan 0.000 0.464 40 D N -0.336 119.982 120.400 -0.136 0.000 2.198 40 D HA 0.260 4.900 4.640 -0.000 0.000 0.245 40 D C 0.800 177.136 176.300 0.060 0.000 1.079 40 D CA -0.298 53.695 54.000 -0.011 0.000 0.854 40 D CB 1.894 42.694 40.800 0.001 0.000 1.148 40 D HN 0.725 nan 8.370 nan 0.000 0.456 41 L N 4.391 125.639 121.223 0.042 0.000 1.934 41 L HA -0.235 4.105 4.340 -0.000 0.000 0.227 41 L C 2.474 179.434 176.870 0.150 0.000 1.084 41 L CA 1.772 56.646 54.840 0.056 0.000 0.790 41 L CB -0.514 41.563 42.059 0.032 0.000 0.896 41 L HN 0.439 nan 8.230 nan 0.000 0.437 42 V N 0.669 120.648 119.914 0.110 0.000 2.250 42 V HA -0.396 3.724 4.120 -0.000 0.000 0.253 42 V C 2.545 178.713 176.094 0.124 0.000 1.065 42 V CA 2.717 65.083 62.300 0.110 0.000 1.039 42 V CB -0.790 31.078 31.823 0.075 0.000 0.647 42 V HN 0.868 nan 8.190 nan 0.000 0.446 43 E N -0.788 119.477 120.200 0.109 0.000 2.085 43 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 43 E C 2.207 178.879 176.600 0.120 0.000 0.994 43 E CA 2.024 58.478 56.400 0.089 0.000 0.801 43 E CB -0.830 28.908 29.700 0.063 0.000 0.743 43 E HN 0.687 nan 8.360 nan 0.000 0.453 44 F N 2.787 122.746 119.950 0.014 0.000 2.186 44 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 44 F C 1.955 177.807 175.800 0.088 0.000 1.090 44 F CA 1.906 59.922 58.000 0.027 0.000 1.307 44 F CB -0.310 38.690 39.000 0.000 0.000 1.019 44 F HN -0.013 nan 8.300 nan 0.000 0.489 45 D N 0.804 121.436 120.400 0.386 0.000 2.104 45 D HA -0.274 4.366 4.640 -0.000 0.000 0.194 45 D C 2.245 178.598 176.300 0.089 0.000 0.994 45 D CA 1.738 55.912 54.000 0.291 0.000 0.830 45 D CB -0.413 40.527 40.800 0.233 0.000 0.959 45 D HN 0.434 nan 8.370 nan 0.000 0.452 46 K N -0.054 120.377 120.400 0.052 0.000 2.044 46 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 46 K C 2.087 178.666 176.600 -0.036 0.000 1.049 46 K CA 1.669 57.959 56.287 0.006 0.000 0.927 46 K CB -0.104 32.398 32.500 0.005 0.000 0.713 46 K HN 0.057 nan 8.250 nan 0.000 0.443 47 V N 0.819 120.679 119.914 -0.090 0.000 2.379 47 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 47 V C 2.082 178.133 176.094 -0.071 0.000 1.044 47 V CA 1.738 63.975 62.300 -0.105 0.000 1.036 47 V CB -0.580 31.152 31.823 -0.151 0.000 0.664 47 V HN 0.349 nan 8.190 nan 0.000 0.453 48 F N 0.650 120.327 119.950 -0.455 0.000 2.095 48 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 48 F C 2.889 178.578 175.800 -0.186 0.000 1.104 48 F CA 1.223 58.971 58.000 -0.419 0.000 1.232 48 F CB -0.024 38.624 39.000 -0.587 0.000 0.987 48 F HN 0.030 nan 8.300 nan 0.000 0.475 49 R N 0.608 121.083 120.500 -0.041 0.000 2.112 49 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 49 R C 1.956 178.214 176.300 -0.069 0.000 1.137 49 R CA 2.176 58.217 56.100 -0.097 0.000 0.944 49 R CB -1.188 29.091 30.300 -0.035 0.000 0.857 49 R HN 0.532 nan 8.270 nan 0.000 0.435 50 Q N -0.696 119.095 119.800 -0.015 0.000 2.033 50 Q HA 0.055 4.395 4.340 -0.000 0.000 0.196 50 Q C 2.146 178.214 176.000 0.113 0.000 0.970 50 Q CA 1.318 57.139 55.803 0.030 0.000 0.828 50 Q CB -0.094 28.648 28.738 0.007 0.000 0.895 50 Q HN 0.332 nan 8.270 nan 0.000 0.440 51 A N 0.504 123.404 122.820 0.134 0.000 1.878 51 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 51 A C 1.604 179.268 177.584 0.134 0.000 1.192 51 A CA 1.167 53.371 52.037 0.278 0.000 0.619 51 A CB -0.286 18.853 19.000 0.232 0.000 0.837 51 A HN 0.331 nan 8.150 nan 0.000 0.446 52 S N -0.891 114.863 115.700 0.091 0.000 4.157 52 S HA -0.319 4.151 4.470 -0.000 0.000 0.552 52 S C 0.773 175.483 174.600 0.184 0.000 1.867 52 S CA 2.941 61.092 58.200 -0.082 0.000 4.248 52 S CB -1.894 60.962 63.200 -0.574 0.000 0.222 52 S HN 1.748 nan 8.310 nan 0.000 0.457 53 I N -2.015 118.456 120.570 -0.165 0.000 4.014 53 I HA 0.464 4.634 4.170 -0.000 0.000 0.339 53 I C 0.504 176.613 176.117 -0.013 0.000 1.357 53 I CA -0.156 61.125 61.300 -0.032 0.000 1.070 53 I CB -0.366 37.632 38.000 -0.004 0.000 1.809 53 I HN 0.528 nan 8.210 nan 0.000 0.664 54 H N 0.224 119.201 119.070 -0.154 0.000 2.586 54 H HA 0.401 4.957 4.556 -0.000 0.000 0.273 54 H C -0.061 174.874 175.328 -0.654 0.000 0.997 54 H CA -0.190 55.623 56.048 -0.392 0.000 1.177 54 H CB 0.447 29.905 29.762 -0.507 0.000 1.471 54 H HN 0.383 nan 8.280 nan 0.000 0.538 55 H N -0.424 118.705 119.070 0.098 0.000 2.941 55 H HA 0.241 4.797 4.556 -0.000 0.000 0.344 55 H C -0.663 174.670 175.328 0.009 0.000 1.235 55 H CA -0.918 55.141 56.048 0.018 0.000 1.149 55 H CB 1.569 31.339 29.762 0.014 0.000 1.885 55 H HN -0.145 nan 8.280 nan 0.000 0.558 56 V N 2.657 122.630 119.914 0.098 0.000 2.406 56 V HA 0.139 4.259 4.120 -0.000 0.000 0.272 56 V C -0.035 176.112 176.094 0.089 0.000 1.043 56 V CA -0.349 61.982 62.300 0.053 0.000 0.915 56 V CB 0.296 32.113 31.823 -0.011 0.000 0.988 56 V HN 0.331 nan 8.190 nan 0.000 0.466 57 I N 5.964 126.598 120.570 0.106 0.000 2.354 57 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 57 I C 0.011 176.168 176.117 0.067 0.000 1.007 57 I CA -0.216 61.154 61.300 0.115 0.000 1.167 57 I CB 1.531 39.607 38.000 0.127 0.000 1.320 57 I HN 0.244 nan 8.210 nan 0.000 0.458 58 V N 7.007 126.949 119.914 0.047 0.000 2.488 58 V HA 0.302 4.422 4.120 -0.000 0.000 0.277 58 V C 0.668 176.737 176.094 -0.042 0.000 1.046 58 V CA -0.453 61.847 62.300 0.000 0.000 0.986 58 V CB 0.683 32.515 31.823 0.015 0.000 0.989 58 V HN 0.510 nan 8.190 nan 0.000 0.475 59 L N 3.773 124.935 121.223 -0.103 0.000 2.490 59 L HA 0.469 4.809 4.340 -0.000 0.000 0.245 59 L C 1.117 177.929 176.870 -0.098 0.000 1.185 59 L CA -0.183 54.560 54.840 -0.162 0.000 0.813 59 L CB 0.594 42.474 42.059 -0.298 0.000 1.233 59 L HN 0.685 nan 8.230 nan 0.000 0.489 60 E N -0.324 119.820 120.200 -0.093 0.000 3.203 60 E HA 0.334 4.684 4.350 -0.000 0.000 0.200 60 E C -0.825 175.771 176.600 -0.007 0.000 1.089 60 E CA -0.304 56.076 56.400 -0.034 0.000 1.430 60 E CB 0.857 30.552 29.700 -0.008 0.000 1.328 60 E HN 0.382 nan 8.360 nan 0.000 0.580 61 L N -0.082 121.145 121.223 0.007 0.000 0.586 61 L HA -0.180 4.160 4.340 -0.000 0.000 0.356 61 L C -2.244 174.674 176.870 0.080 0.000 1.004 61 L CA -0.464 54.422 54.840 0.075 0.000 1.223 61 L CB -0.919 41.223 42.059 0.138 0.000 0.012 61 L HN 0.086 nan 8.230 nan 0.000 0.092 62 P HA -0.139 nan 4.420 nan 0.000 0.216 62 P C 0.907 178.220 177.300 0.022 0.000 1.150 62 P CA 1.661 64.767 63.100 0.009 0.000 0.843 62 P CB 0.065 31.752 31.700 -0.022 0.000 0.787 63 D N -1.410 119.022 120.400 0.053 0.000 2.362 63 D HA -0.127 4.513 4.640 -0.000 0.000 0.215 63 D C 1.784 178.099 176.300 0.025 0.000 0.978 63 D CA 1.819 55.841 54.000 0.035 0.000 0.921 63 D CB -0.825 40.015 40.800 0.067 0.000 0.895 63 D HN 0.239 nan 8.370 nan 0.000 0.494 64 G N 0.204 109.019 108.800 0.025 0.000 2.212 64 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.266 64 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.266 64 G C 0.302 175.211 174.900 0.015 0.000 0.978 64 G CA 0.156 45.265 45.100 0.014 0.000 0.632 64 G HN 0.434 nan 8.290 nan 0.000 0.537 65 Q N 1.467 121.283 119.800 0.028 0.000 2.276 65 Q HA 0.389 4.729 4.340 -0.000 0.000 0.267 65 Q C 0.516 176.519 176.000 0.006 0.000 1.135 65 Q CA 0.603 56.421 55.803 0.025 0.000 0.910 65 Q CB 0.505 29.274 28.738 0.053 0.000 1.271 65 Q HN 0.632 nan 8.270 nan 0.000 0.417 66 S N 3.499 119.196 115.700 -0.005 0.000 2.422 66 S HA 0.534 5.004 4.470 -0.000 0.000 0.308 66 S C -0.614 173.969 174.600 -0.027 0.000 1.097 66 S CA -0.846 57.342 58.200 -0.021 0.000 1.099 66 S CB 0.538 63.731 63.200 -0.012 0.000 0.976 66 S HN 0.336 nan 8.310 nan 0.000 0.471 67 L N 5.187 126.380 121.223 -0.051 0.000 2.329 67 L HA 0.642 4.982 4.340 -0.000 0.000 0.279 67 L C -2.267 174.568 176.870 -0.058 0.000 1.014 67 L CA -1.996 52.812 54.840 -0.054 0.000 0.814 67 L CB 1.728 43.748 42.059 -0.066 0.000 1.257 67 L HN 0.503 nan 8.230 nan 0.000 0.424 68 P HA 0.401 nan 4.420 nan 0.000 0.292 68 P C -0.888 176.392 177.300 -0.033 0.000 1.287 68 P CA -0.203 62.877 63.100 -0.032 0.000 0.800 68 P CB 1.593 33.272 31.700 -0.035 0.000 0.945 69 T N 1.050 115.611 114.554 0.012 0.000 2.665 69 T HA 0.753 5.103 4.350 -0.000 0.000 0.303 69 T C -0.760 174.001 174.700 0.102 0.000 1.334 69 T CA -0.862 61.270 62.100 0.054 0.000 1.011 69 T CB 1.121 70.062 68.868 0.122 0.000 1.573 69 T HN 0.488 nan 8.240 nan 0.000 0.492 70 L N -0.999 120.294 121.223 0.117 0.000 2.505 70 L HA 0.841 5.181 4.340 -0.000 0.000 0.259 70 L C -0.911 175.963 176.870 0.007 0.000 0.952 70 L CA -1.596 53.291 54.840 0.079 0.000 0.840 70 L CB 1.715 43.816 42.059 0.069 0.000 1.358 70 L HN 0.589 nan 8.230 nan 0.000 0.409 71 V N 2.529 122.379 119.914 -0.106 0.000 2.617 71 V HA 0.118 4.238 4.120 -0.000 0.000 0.304 71 V C 1.215 177.210 176.094 -0.165 0.000 1.040 71 V CA 0.054 62.195 62.300 -0.265 0.000 1.149 71 V CB 0.417 32.062 31.823 -0.297 0.000 0.914 71 V HN 0.816 nan 8.190 nan 0.000 0.487 72 R N 2.704 123.079 120.500 -0.209 0.000 2.334 72 R HA 0.196 4.536 4.340 -0.000 0.000 0.212 72 R C 0.356 176.573 176.300 -0.139 0.000 0.897 72 R CA 0.185 56.190 56.100 -0.159 0.000 1.056 72 R CB 0.506 30.706 30.300 -0.166 0.000 1.046 72 R HN 0.991 nan 8.270 nan 0.000 0.513 73 Q N -1.683 118.022 119.800 -0.158 0.000 2.852 73 Q HA 0.109 4.449 4.340 -0.000 0.000 0.250 73 Q C -2.013 173.902 176.000 -0.142 0.000 0.988 73 Q CA -0.493 55.242 55.803 -0.114 0.000 0.905 73 Q CB 1.100 29.786 28.738 -0.087 0.000 1.896 73 Q HN -0.124 nan 8.270 nan 0.000 0.464 74 V N 3.134 123.014 119.914 -0.057 0.000 2.465 74 V HA 0.295 4.415 4.120 -0.000 0.000 0.263 74 V C -0.650 175.443 176.094 -0.002 0.000 0.981 74 V CA -0.801 61.475 62.300 -0.039 0.000 0.838 74 V CB 0.900 32.803 31.823 0.134 0.000 1.068 74 V HN 0.773 nan 8.190 nan 0.000 0.458 75 N N 2.421 121.108 118.700 -0.022 0.000 2.217 75 N HA -0.005 4.735 4.740 -0.000 0.000 0.268 75 N C 0.681 176.207 175.510 0.027 0.000 1.290 75 N CA 0.525 53.586 53.050 0.018 0.000 0.831 75 N CB 0.854 39.374 38.487 0.055 0.000 1.057 75 N HN 0.574 nan 8.380 nan 0.000 0.481 76 L N 1.580 122.822 121.223 0.032 0.000 2.129 76 L HA 0.064 4.404 4.340 -0.000 0.000 0.200 76 L C 0.863 177.750 176.870 0.028 0.000 1.159 76 L CA 1.005 55.867 54.840 0.037 0.000 0.795 76 L CB 0.132 42.214 42.059 0.037 0.000 0.951 76 L HN 0.702 nan 8.230 nan 0.000 0.463 77 D N -3.909 116.504 120.400 0.022 0.000 4.276 77 D HA -0.066 4.574 4.640 -0.000 0.000 0.222 77 D C 0.755 177.063 176.300 0.014 0.000 0.458 77 D CA 0.136 54.146 54.000 0.016 0.000 0.660 77 D CB 0.146 40.956 40.800 0.016 0.000 1.643 77 D HN 0.034 nan 8.370 nan 0.000 0.106 78 K N -0.062 120.347 120.400 0.015 0.000 8.640 78 K HA -0.296 4.024 4.320 -0.000 0.000 0.409 78 K C 0.856 177.462 176.600 0.011 0.000 0.538 78 K CA 2.357 58.651 56.287 0.012 0.000 1.437 78 K CB -1.747 30.759 32.500 0.009 0.000 0.799 78 K HN 0.621 nan 8.250 nan 0.000 1.060 79 R N 2.973 123.478 120.500 0.009 0.000 2.840 79 R HA 0.194 4.534 4.340 -0.000 0.000 0.282 79 R C -0.091 176.216 176.300 0.010 0.000 1.133 79 R CA -0.273 55.832 56.100 0.008 0.000 1.208 79 R CB 0.135 30.438 30.300 0.006 0.000 1.160 79 R HN 0.214 nan 8.270 nan 0.000 0.576 80 R N 1.609 122.115 120.500 0.010 0.000 1.869 80 R HA -0.200 4.140 4.340 -0.000 0.000 0.198 80 R C -0.303 176.006 176.300 0.015 0.000 0.622 80 R CA 1.348 57.455 56.100 0.011 0.000 0.411 80 R CB -1.625 28.681 30.300 0.010 0.000 1.485 80 R HN 0.790 nan 8.270 nan 0.000 0.558 81 R N 0.759 121.268 120.500 0.016 0.000 2.489 81 R HA -0.039 4.301 4.340 -0.000 0.000 0.287 81 R C 0.247 176.564 176.300 0.027 0.000 0.902 81 R CA 0.715 56.828 56.100 0.022 0.000 1.136 81 R CB 0.571 30.883 30.300 0.021 0.000 0.872 81 R HN 0.613 nan 8.270 nan 0.000 0.421 82 R N 3.066 123.586 120.500 0.033 0.000 2.824 82 R HA 0.245 4.585 4.340 -0.000 0.000 0.267 82 R C -3.134 173.189 176.300 0.040 0.000 1.035 82 R CA -1.444 54.679 56.100 0.039 0.000 0.887 82 R CB 1.776 32.092 30.300 0.027 0.000 1.262 82 R HN 0.483 nan 8.270 nan 0.000 0.487 83 P HA 0.223 nan 4.420 nan 0.000 0.274 83 P C -0.660 176.626 177.300 -0.022 0.000 1.231 83 P CA -0.167 62.942 63.100 0.016 0.000 0.790 83 P CB 1.112 32.806 31.700 -0.009 0.000 0.951 84 E N -0.401 119.786 120.200 -0.022 0.000 2.907 84 E HA 0.104 4.454 4.350 -0.000 0.000 0.197 84 E C -0.001 176.611 176.600 0.020 0.000 1.150 84 E CA -0.176 56.222 56.400 -0.004 0.000 1.134 84 E CB 0.172 29.888 29.700 0.026 0.000 2.214 84 E HN 0.536 nan 8.360 nan 0.000 0.541 85 H N 0.495 119.512 119.070 -0.089 0.000 2.616 85 H HA 0.508 5.064 4.556 -0.000 0.000 0.353 85 H C -0.861 174.380 175.328 -0.145 0.000 1.170 85 H CA -1.025 54.968 56.048 -0.091 0.000 1.212 85 H CB 1.493 31.230 29.762 -0.041 0.000 1.653 85 H HN -0.050 nan 8.280 nan 0.000 0.537 86 V N 1.686 121.393 119.914 -0.344 0.000 3.164 86 V HA 0.398 4.518 4.120 -0.000 0.000 0.313 86 V C -1.029 174.682 176.094 -0.638 0.000 1.188 86 V CA -0.907 61.083 62.300 -0.517 0.000 1.058 86 V CB 2.059 33.540 31.823 -0.570 0.000 1.110 86 V HN 0.803 nan 8.190 nan 0.000 0.453 87 D N -0.029 119.965 120.400 -0.676 0.000 2.861 87 D HA 0.618 5.258 4.640 -0.000 0.000 0.216 87 D C -1.661 174.250 176.300 -0.647 0.000 1.323 87 D CA 0.016 53.729 54.000 -0.479 0.000 0.917 87 D CB 1.531 42.178 40.800 -0.255 0.000 1.582 87 D HN 0.340 nan 8.370 nan 0.000 0.576 88 F N 1.859 121.611 119.950 -0.330 0.000 2.444 88 F HA 0.439 4.966 4.527 -0.000 0.000 0.342 88 F C -0.128 175.478 175.800 -0.324 0.000 1.121 88 F CA -1.032 56.818 58.000 -0.249 0.000 0.997 88 F CB 1.171 40.069 39.000 -0.169 0.000 1.130 88 F HN 0.224 nan 8.300 nan 0.000 0.454 89 F N 3.837 123.653 119.950 -0.223 0.000 2.390 89 F HA 0.466 4.993 4.527 -0.000 0.000 0.361 89 F C -0.167 175.578 175.800 -0.092 0.000 1.124 89 F CA -1.006 56.854 58.000 -0.234 0.000 1.149 89 F CB 0.661 39.585 39.000 -0.126 0.000 1.160 89 F HN 0.099 nan 8.300 nan 0.000 0.501 90 V N 8.074 127.924 119.914 -0.107 0.000 2.390 90 V HA -0.027 4.093 4.120 -0.000 0.000 0.260 90 V C 0.554 176.417 176.094 -0.385 0.000 1.043 90 V CA -0.201 61.992 62.300 -0.179 0.000 1.047 90 V CB -0.146 31.631 31.823 -0.077 0.000 1.066 90 V HN 0.598 nan 8.190 nan 0.000 0.481 91 L N 4.547 125.574 121.223 -0.326 0.000 2.506 91 L HA 0.141 4.481 4.340 -0.000 0.000 0.281 91 L C 0.827 177.555 176.870 -0.237 0.000 1.228 91 L CA 0.752 55.393 54.840 -0.332 0.000 0.850 91 L CB 0.261 42.210 42.059 -0.183 0.000 1.110 91 L HN 0.652 nan 8.230 nan 0.000 0.496 92 S N -0.463 115.099 115.700 -0.230 0.000 2.837 92 S HA 0.232 4.702 4.470 -0.000 0.000 0.314 92 S C 0.035 174.576 174.600 -0.099 0.000 1.098 92 S CA -0.684 57.430 58.200 -0.143 0.000 0.903 92 S CB 1.339 64.448 63.200 -0.153 0.000 1.310 92 S HN 0.760 nan 8.310 nan 0.000 0.581 93 D N 0.365 120.727 120.400 -0.064 0.000 2.370 93 D HA 0.105 4.745 4.640 -0.000 0.000 0.230 93 D C -0.499 175.779 176.300 -0.036 0.000 1.143 93 D CA 0.092 54.066 54.000 -0.043 0.000 0.834 93 D CB 0.073 40.856 40.800 -0.027 0.000 0.944 93 D HN 0.379 nan 8.370 nan 0.000 0.504 94 E N 2.077 122.249 120.200 -0.047 0.000 2.204 94 E HA 0.290 4.640 4.350 -0.000 0.000 0.276 94 E C -2.412 174.177 176.600 -0.018 0.000 0.974 94 E CA -2.321 54.062 56.400 -0.028 0.000 0.815 94 E CB 1.461 31.144 29.700 -0.027 0.000 1.119 94 E HN 0.033 nan 8.360 nan 0.000 0.393 95 P HA -0.050 nan 4.420 nan 0.000 0.266 95 P C -0.622 176.700 177.300 0.036 0.000 1.215 95 P CA 0.201 63.308 63.100 0.011 0.000 0.763 95 P CB 0.778 32.486 31.700 0.013 0.000 0.806 96 V N 3.223 123.167 119.914 0.049 0.000 3.093 96 V HA 0.316 4.436 4.120 -0.000 0.000 0.320 96 V C 0.023 176.192 176.094 0.123 0.000 1.093 96 V CA -0.879 61.489 62.300 0.114 0.000 1.016 96 V CB 1.893 33.795 31.823 0.132 0.000 1.096 96 V HN 0.448 nan 8.190 nan 0.000 0.452 97 E N 3.271 123.574 120.200 0.172 0.000 2.146 97 E HA 0.639 4.989 4.350 -0.000 0.000 0.282 97 E C -0.550 176.163 176.600 0.189 0.000 0.989 97 E CA -0.116 56.377 56.400 0.154 0.000 0.799 97 E CB 1.023 30.809 29.700 0.144 0.000 1.088 97 E HN 0.605 nan 8.360 nan 0.000 0.397 98 M N 1.528 121.248 119.600 0.200 0.000 2.534 98 M HA 0.415 4.895 4.480 -0.000 0.000 0.280 98 M C -1.622 174.884 176.300 0.344 0.000 1.217 98 M CA -0.798 54.648 55.300 0.243 0.000 0.893 98 M CB 1.550 34.234 32.600 0.139 0.000 1.730 98 M HN 0.286 nan 8.290 nan 0.000 0.483 99 Y N 1.221 121.518 120.300 -0.005 0.000 2.350 99 Y HA 0.554 5.104 4.550 -0.000 0.000 0.340 99 Y C -0.166 175.680 175.900 -0.090 0.000 1.006 99 Y CA -1.373 56.695 58.100 -0.054 0.000 1.166 99 Y CB 1.555 39.980 38.460 -0.059 0.000 1.168 99 Y HN 0.411 nan 8.280 nan 0.000 0.502 100 V N 6.999 126.917 119.914 0.005 0.000 2.385 100 V HA 0.148 4.268 4.120 -0.000 0.000 0.269 100 V C -1.839 174.141 176.094 -0.190 0.000 1.043 100 V CA -2.183 60.062 62.300 -0.092 0.000 0.906 100 V CB 0.914 32.691 31.823 -0.078 0.000 0.995 100 V HN 0.589 nan 8.190 nan 0.000 0.467 101 P HA 0.130 nan 4.420 nan 0.000 0.266 101 P C -0.996 176.189 177.300 -0.191 0.000 1.195 101 P CA 0.196 63.027 63.100 -0.448 0.000 0.768 101 P CB 0.910 32.206 31.700 -0.674 0.000 0.838 102 L N 2.902 124.029 121.223 -0.159 0.000 2.341 102 L HA 0.684 5.024 4.340 -0.000 0.000 0.267 102 L C 0.688 177.427 176.870 -0.219 0.000 1.009 102 L CA -1.002 53.782 54.840 -0.094 0.000 0.819 102 L CB 2.299 44.339 42.059 -0.030 0.000 1.323 102 L HN 0.395 nan 8.230 nan 0.000 0.425 103 R N 2.071 122.421 120.500 -0.251 0.000 2.539 103 R HA 0.313 4.653 4.340 -0.000 0.000 0.295 103 R C -1.518 174.525 176.300 -0.428 0.000 1.138 103 R CA -0.530 55.227 56.100 -0.571 0.000 0.936 103 R CB 0.589 30.643 30.300 -0.410 0.000 1.182 103 R HN 0.408 nan 8.270 nan 0.000 0.459 104 F N 1.630 121.575 119.950 -0.009 0.000 2.607 104 F HA 0.345 4.872 4.527 -0.000 0.000 0.374 104 F C 0.583 176.370 175.800 -0.021 0.000 1.104 104 F CA -0.800 57.194 58.000 -0.008 0.000 1.296 104 F CB 0.184 39.181 39.000 -0.004 0.000 1.085 104 F HN 0.160 nan 8.300 nan 0.000 0.584 105 V N 2.554 122.550 119.914 0.137 0.000 2.680 105 V HA 0.918 5.038 4.120 -0.000 0.000 0.309 105 V C -0.058 176.082 176.094 0.076 0.000 1.052 105 V CA 0.141 62.480 62.300 0.066 0.000 0.908 105 V CB 1.178 33.013 31.823 0.019 0.000 1.001 105 V HN 1.496 nan 8.190 nan 0.000 0.431 106 G N 3.587 112.419 108.800 0.054 0.000 2.697 106 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 106 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 106 G C -0.481 174.445 174.900 0.043 0.000 1.179 106 G CA -0.353 44.772 45.100 0.040 0.000 0.765 106 G HN 1.055 nan 8.290 nan 0.000 0.649 107 T N 4.886 119.455 114.554 0.025 0.000 2.749 107 T HA 0.544 4.894 4.350 -0.000 0.000 0.295 107 T C -1.584 173.120 174.700 0.007 0.000 0.936 107 T CA -0.372 61.739 62.100 0.018 0.000 1.060 107 T CB 1.389 70.264 68.868 0.012 0.000 0.904 107 T HN 0.637 nan 8.240 nan 0.000 0.500 108 P HA -0.020 nan 4.420 nan 0.000 0.257 108 P C 0.745 178.037 177.300 -0.013 0.000 1.162 108 P CA 0.032 63.122 63.100 -0.018 0.000 0.762 108 P CB 0.418 32.097 31.700 -0.035 0.000 0.753 109 A N 4.241 127.053 122.820 -0.013 0.000 2.042 109 A HA -0.090 4.230 4.320 -0.000 0.000 0.222 109 A C 1.525 179.102 177.584 -0.012 0.000 1.167 109 A CA 1.637 53.668 52.037 -0.011 0.000 0.649 109 A CB -1.057 17.936 19.000 -0.012 0.000 0.809 109 A HN 0.662 nan 8.150 nan 0.000 0.457 110 G N -1.303 107.487 108.800 -0.017 0.000 2.571 110 G HA2 0.467 4.427 3.960 -0.000 0.000 0.327 110 G HA3 0.467 4.427 3.960 -0.000 0.000 0.327 110 G C 0.042 174.932 174.900 -0.016 0.000 1.008 110 G CA 0.269 45.359 45.100 -0.017 0.000 1.136 110 G HN 0.222 nan 8.290 nan 0.000 0.444 111 V N 2.626 122.533 119.914 -0.011 0.000 3.110 111 V HA 0.113 4.233 4.120 -0.000 0.000 0.233 111 V C 2.298 178.388 176.094 -0.007 0.000 1.550 111 V CA 0.577 62.872 62.300 -0.009 0.000 1.186 111 V CB 0.066 31.886 31.823 -0.006 0.000 1.052 111 V HN 0.615 nan 8.190 nan 0.000 0.452 112 R N 1.257 121.754 120.500 -0.006 0.000 2.055 112 R HA 0.134 4.474 4.340 -0.000 0.000 0.228 112 R C 1.629 177.926 176.300 -0.005 0.000 1.143 112 R CA 1.602 57.699 56.100 -0.005 0.000 0.945 112 R CB -0.290 30.007 30.300 -0.004 0.000 0.841 112 R HN 0.475 nan 8.270 nan 0.000 0.429 113 A N 0.124 122.940 122.820 -0.006 0.000 2.791 113 A HA 0.383 4.703 4.320 -0.000 0.000 0.212 113 A C 0.473 178.052 177.584 -0.008 0.000 1.976 113 A CA 0.221 52.254 52.037 -0.007 0.000 0.920 113 A CB -0.979 18.017 19.000 -0.007 0.000 1.800 113 A HN 0.491 nan 8.150 nan 0.000 0.773 114 G N -2.077 106.717 108.800 -0.009 0.000 2.332 114 G HA2 0.612 4.572 3.960 -0.000 0.000 0.310 114 G HA3 0.612 4.572 3.960 -0.000 0.000 0.310 114 G C -0.130 174.763 174.900 -0.013 0.000 1.123 114 G CA 0.169 45.263 45.100 -0.010 0.000 0.873 114 G HN 1.770 nan 8.290 nan 0.000 0.460 115 G N -1.313 107.478 108.800 -0.015 0.000 2.376 115 G HA2 0.475 4.435 3.960 -0.000 0.000 0.302 115 G HA3 0.475 4.435 3.960 -0.000 0.000 0.302 115 G C -1.530 173.357 174.900 -0.023 0.000 1.586 115 G CA -0.423 44.665 45.100 -0.020 0.000 0.907 115 G HN 1.271 nan 8.290 nan 0.000 0.655 116 V N 2.391 122.287 119.914 -0.030 0.000 2.658 116 V HA 0.269 4.389 4.120 -0.000 0.000 0.259 116 V C 0.290 176.352 176.094 -0.055 0.000 0.933 116 V CA -0.547 61.733 62.300 -0.034 0.000 0.871 116 V CB 1.075 32.883 31.823 -0.024 0.000 1.062 116 V HN 1.295 nan 8.190 nan 0.000 0.479 117 L N 3.072 124.250 121.223 -0.075 0.000 2.906 117 L HA -0.064 4.276 4.340 -0.000 0.000 0.292 117 L C 0.240 177.017 176.870 -0.155 0.000 1.130 117 L CA 1.575 56.336 54.840 -0.131 0.000 0.940 117 L CB -0.045 41.911 42.059 -0.173 0.000 1.336 117 L HN 0.792 nan 8.230 nan 0.000 0.469 118 Q N 4.163 123.877 119.800 -0.143 0.000 2.307 118 Q HA 0.270 4.610 4.340 -0.000 0.000 0.262 118 Q C -0.718 175.185 176.000 -0.162 0.000 0.961 118 Q CA -0.824 54.908 55.803 -0.119 0.000 0.882 118 Q CB 1.136 29.834 28.738 -0.065 0.000 1.264 118 Q HN 0.701 nan 8.270 nan 0.000 0.446 119 E N 6.565 126.671 120.200 -0.157 0.000 1.998 119 E HA 0.042 4.392 4.350 -0.000 0.000 0.257 119 E C 0.891 177.508 176.600 0.029 0.000 1.038 119 E CA -0.289 56.039 56.400 -0.120 0.000 0.869 119 E CB 0.204 29.867 29.700 -0.061 0.000 1.135 119 E HN 0.620 nan 8.360 nan 0.000 0.430 120 I N 1.140 121.722 120.570 0.019 0.000 2.103 120 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 120 I C 0.877 177.057 176.117 0.106 0.000 1.036 120 I CA 1.846 63.169 61.300 0.039 0.000 1.300 120 I CB -1.164 36.857 38.000 0.035 0.000 1.010 120 I HN 0.631 nan 8.210 nan 0.000 0.406 121 H N 0.099 119.204 119.070 0.058 0.000 3.096 121 H HA 0.315 4.871 4.556 -0.000 0.000 0.335 121 H C 0.218 175.614 175.328 0.113 0.000 0.990 121 H CA -0.623 55.470 56.048 0.076 0.000 1.393 121 H CB 0.961 30.751 29.762 0.046 0.000 1.742 121 H HN 0.092 nan 8.280 nan 0.000 0.501 122 R N 2.495 123.145 120.500 0.250 0.000 2.555 122 R HA 0.196 4.536 4.340 -0.000 0.000 0.272 122 R C -0.991 175.282 176.300 -0.045 0.000 1.089 122 R CA -0.025 56.172 56.100 0.162 0.000 1.126 122 R CB -0.188 30.232 30.300 0.199 0.000 1.250 122 R HN 0.400 nan 8.270 nan 0.000 0.551 123 D N 0.888 121.175 120.400 -0.188 0.000 2.583 123 D HA 0.546 5.186 4.640 -0.000 0.000 0.248 123 D C -0.593 175.478 176.300 -0.381 0.000 1.209 123 D CA -0.704 53.128 54.000 -0.280 0.000 0.848 123 D CB 1.681 42.345 40.800 -0.227 0.000 1.431 123 D HN 0.135 nan 8.370 nan 0.000 0.436 124 I N -1.788 118.607 120.570 -0.292 0.000 2.775 124 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 124 I C -1.382 174.510 176.117 -0.376 0.000 1.287 124 I CA -1.426 59.675 61.300 -0.332 0.000 1.029 124 I CB 1.701 39.595 38.000 -0.176 0.000 1.282 124 I HN 0.243 nan 8.210 nan 0.000 0.426 125 L N 6.398 127.309 121.223 -0.520 0.000 2.530 125 L HA 0.464 4.804 4.340 -0.000 0.000 0.273 125 L C -0.194 176.582 176.870 -0.158 0.000 1.141 125 L CA 0.371 54.955 54.840 -0.428 0.000 0.905 125 L CB 0.521 42.342 42.059 -0.397 0.000 1.202 125 L HN 0.551 nan 8.230 nan 0.000 0.473 126 V N 2.692 122.569 119.914 -0.062 0.000 2.876 126 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 126 V C -0.790 175.314 176.094 0.017 0.000 1.085 126 V CA -0.982 61.303 62.300 -0.025 0.000 0.945 126 V CB 1.811 33.618 31.823 -0.027 0.000 1.017 126 V HN 0.798 nan 8.190 nan 0.000 0.428 127 K N 2.915 123.323 120.400 0.013 0.000 2.274 127 K HA 0.909 5.229 4.320 -0.000 0.000 0.262 127 K C -1.279 175.330 176.600 0.016 0.000 0.961 127 K CA -0.689 55.615 56.287 0.028 0.000 0.833 127 K CB 2.221 34.738 32.500 0.028 0.000 1.102 127 K HN 0.863 nan 8.250 nan 0.000 0.436 128 V N 1.257 121.182 119.914 0.018 0.000 3.203 128 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 128 V C -1.322 174.773 176.094 0.002 0.000 1.361 128 V CA -0.797 61.505 62.300 0.004 0.000 1.066 128 V CB 2.677 34.496 31.823 -0.006 0.000 1.085 128 V HN 0.944 nan 8.190 nan 0.000 0.456 129 S N 3.603 119.297 115.700 -0.010 0.000 2.474 129 S HA 0.307 4.777 4.470 -0.000 0.000 0.276 129 S C -2.022 172.563 174.600 -0.024 0.000 1.227 129 S CA -0.649 57.541 58.200 -0.017 0.000 1.050 129 S CB 1.310 64.499 63.200 -0.020 0.000 0.939 129 S HN 0.711 nan 8.310 nan 0.000 0.490 130 P HA -0.205 nan 4.420 nan 0.000 0.218 130 P C 1.065 178.341 177.300 -0.041 0.000 1.147 130 P CA 1.294 64.370 63.100 -0.039 0.000 0.827 130 P CB 0.139 31.799 31.700 -0.065 0.000 0.778 131 R N -1.306 119.170 120.500 -0.039 0.000 2.073 131 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 131 R C 1.364 177.639 176.300 -0.041 0.000 1.134 131 R CA 0.935 57.011 56.100 -0.039 0.000 0.952 131 R CB -0.926 29.355 30.300 -0.032 0.000 0.850 131 R HN 0.169 nan 8.270 nan 0.000 0.433 132 N N 1.390 120.068 118.700 -0.037 0.000 2.527 132 N HA 0.066 4.806 4.740 -0.000 0.000 0.236 132 N C -1.139 174.345 175.510 -0.043 0.000 0.999 132 N CA -0.032 52.993 53.050 -0.041 0.000 0.935 132 N CB 0.713 39.179 38.487 -0.034 0.000 1.132 132 N HN 0.032 nan 8.380 nan 0.000 0.511 133 I N 4.573 125.110 120.570 -0.054 0.000 2.555 133 I HA 0.338 4.508 4.170 -0.000 0.000 0.275 133 I C -2.078 173.992 176.117 -0.078 0.000 1.082 133 I CA -2.098 59.169 61.300 -0.054 0.000 1.167 133 I CB 0.123 38.098 38.000 -0.043 0.000 1.312 133 I HN 0.230 nan 8.210 nan 0.000 0.493 134 P HA 0.091 nan 4.420 nan 0.000 0.266 134 P C 0.581 177.784 177.300 -0.163 0.000 1.186 134 P CA 0.317 63.341 63.100 -0.127 0.000 0.767 134 P CB 1.514 33.154 31.700 -0.101 0.000 0.820 135 E N 1.122 121.153 120.200 -0.282 0.000 3.565 135 E HA 0.203 4.553 4.350 -0.000 0.000 0.475 135 E C 0.053 176.457 176.600 -0.327 0.000 0.425 135 E CA -0.468 55.733 56.400 -0.332 0.000 2.837 135 E CB -0.156 29.197 29.700 -0.578 0.000 2.245 135 E HN 0.416 nan 8.360 nan 0.000 0.509 136 F N 1.208 121.146 119.950 -0.020 0.000 2.623 136 F HA 0.081 4.608 4.527 -0.000 0.000 0.383 136 F C 0.274 176.037 175.800 -0.061 0.000 1.077 136 F CA -0.364 57.596 58.000 -0.067 0.000 1.268 136 F CB -0.275 38.687 39.000 -0.065 0.000 1.053 136 F HN 0.004 nan 8.300 nan 0.000 0.571 137 I N 3.001 123.632 120.570 0.101 0.000 2.440 137 I HA 0.187 4.357 4.170 -0.000 0.000 0.294 137 I C 0.377 176.550 176.117 0.094 0.000 0.995 137 I CA -0.639 60.697 61.300 0.060 0.000 1.306 137 I CB 1.082 39.087 38.000 0.009 0.000 1.407 137 I HN 0.721 nan 8.210 nan 0.000 0.501 138 E N 3.971 124.224 120.200 0.088 0.000 2.249 138 E HA 0.416 4.766 4.350 -0.000 0.000 0.280 138 E C -0.243 176.390 176.600 0.056 0.000 1.016 138 E CA -0.353 56.092 56.400 0.075 0.000 0.830 138 E CB 2.288 32.033 29.700 0.075 0.000 1.081 138 E HN 0.345 nan 8.360 nan 0.000 0.395 139 V N 1.739 121.691 119.914 0.063 0.000 5.356 139 V HA 0.264 4.384 4.120 -0.000 0.000 0.145 139 V C -0.546 175.581 176.094 0.054 0.000 0.911 139 V CA 0.186 62.526 62.300 0.065 0.000 1.415 139 V CB 0.502 32.387 31.823 0.104 0.000 2.421 139 V HN 0.970 nan 8.190 nan 0.000 0.351 140 D N -2.532 117.909 120.400 0.068 0.000 2.959 140 D HA 0.208 4.848 4.640 -0.000 0.000 0.325 140 D C -0.857 175.472 176.300 0.049 0.000 1.351 140 D CA 0.137 54.166 54.000 0.049 0.000 0.734 140 D CB 1.132 41.947 40.800 0.026 0.000 1.303 140 D HN 0.193 nan 8.370 nan 0.000 0.450 141 V N -0.667 119.264 119.914 0.028 0.000 3.968 141 V HA 0.118 4.238 4.120 -0.000 0.000 0.298 141 V C 0.969 177.066 176.094 0.004 0.000 1.699 141 V CA 0.212 62.520 62.300 0.014 0.000 1.282 141 V CB 0.450 32.286 31.823 0.022 0.000 0.994 141 V HN 0.818 nan 8.190 nan 0.000 0.402 142 S N 1.462 117.165 115.700 0.006 0.000 3.150 142 S HA 0.348 4.818 4.470 -0.000 0.000 0.252 142 S C 1.207 175.804 174.600 -0.004 0.000 1.061 142 S CA 0.894 59.094 58.200 0.002 0.000 1.201 142 S CB -0.418 62.784 63.200 0.003 0.000 0.905 142 S HN 1.291 nan 8.310 nan 0.000 0.498 143 G N -0.058 108.737 108.800 -0.008 0.000 4.207 143 G HA2 0.060 4.020 3.960 -0.000 0.000 0.222 143 G HA3 0.060 4.020 3.960 -0.000 0.000 0.222 143 G C -0.421 174.468 174.900 -0.018 0.000 0.850 143 G CA -0.722 44.370 45.100 -0.012 0.000 1.149 143 G HN 0.344 nan 8.290 nan 0.000 0.751 144 L N 1.414 122.625 121.223 -0.020 0.000 2.281 144 L HA 0.713 5.053 4.340 -0.000 0.000 0.285 144 L C 0.021 176.876 176.870 -0.024 0.000 1.074 144 L CA -0.017 54.807 54.840 -0.027 0.000 0.817 144 L CB 1.178 43.217 42.059 -0.034 0.000 1.168 144 L HN 0.266 nan 8.230 nan 0.000 0.434 145 E N 1.634 121.820 120.200 -0.022 0.000 2.299 145 E HA 0.331 4.681 4.350 -0.000 0.000 0.265 145 E C 1.222 177.812 176.600 -0.018 0.000 0.911 145 E CA -0.597 55.792 56.400 -0.019 0.000 0.789 145 E CB 1.431 31.122 29.700 -0.014 0.000 1.246 145 E HN 0.447 nan 8.360 nan 0.000 0.427 146 I N -0.207 120.353 120.570 -0.016 0.000 2.227 146 I HA -0.231 3.939 4.170 -0.000 0.000 0.250 146 I C 1.342 177.453 176.117 -0.010 0.000 1.087 146 I CA 1.796 63.087 61.300 -0.015 0.000 1.352 146 I CB -1.034 36.958 38.000 -0.013 0.000 1.043 146 I HN 0.412 nan 8.210 nan 0.000 0.425 147 G N 1.774 110.569 108.800 -0.007 0.000 2.326 147 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.232 147 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.232 147 G C -0.196 174.707 174.900 0.004 0.000 1.559 147 G CA 0.702 45.800 45.100 -0.002 0.000 1.031 147 G HN 0.731 nan 8.290 nan 0.000 0.498 148 D N -1.866 118.541 120.400 0.012 0.000 2.352 148 D HA 0.409 5.049 4.640 -0.000 0.000 0.238 148 D C -0.451 175.861 176.300 0.019 0.000 1.286 148 D CA 0.040 54.059 54.000 0.032 0.000 0.923 148 D CB 0.669 41.497 40.800 0.048 0.000 1.146 148 D HN 0.245 nan 8.370 nan 0.000 0.471 149 S N -0.504 115.222 115.700 0.044 0.000 2.603 149 S HA 0.293 4.763 4.470 -0.000 0.000 0.274 149 S C -0.282 174.298 174.600 -0.033 0.000 1.168 149 S CA -1.122 57.081 58.200 0.004 0.000 0.963 149 S CB 0.809 64.015 63.200 0.009 0.000 1.078 149 S HN 0.738 nan 8.310 nan 0.000 0.477 150 L N 2.557 123.692 121.223 -0.147 0.000 2.621 150 L HA 0.180 4.520 4.340 -0.000 0.000 0.313 150 L C 0.150 176.905 176.870 -0.193 0.000 1.277 150 L CA 0.824 55.494 54.840 -0.284 0.000 0.857 150 L CB -0.262 41.712 42.059 -0.142 0.000 1.093 150 L HN 1.065 nan 8.230 nan 0.000 0.527 151 H N 1.105 120.177 119.070 0.003 0.000 4.113 151 H HA 0.700 5.256 4.556 -0.000 0.000 0.389 151 H C 0.600 175.930 175.328 0.005 0.000 1.376 151 H CA -0.123 55.929 56.048 0.007 0.000 1.058 151 H CB -0.591 29.173 29.762 0.004 0.000 1.345 151 H HN 0.982 nan 8.280 nan 0.000 0.844 152 A N 0.248 123.278 122.820 0.351 0.000 5.446 152 A HA -0.293 4.027 4.320 -0.000 0.000 0.400 152 A C 1.189 178.826 177.584 0.088 0.000 1.618 152 A CA 2.397 54.547 52.037 0.189 0.000 0.995 152 A CB -1.905 17.240 19.000 0.241 0.000 1.496 152 A HN 1.256 nan 8.150 nan 0.000 0.479 153 S N 0.399 116.135 115.700 0.060 0.000 3.334 153 S HA 0.469 4.939 4.470 -0.000 0.000 0.188 153 S C -0.570 174.036 174.600 0.010 0.000 1.404 153 S CA 0.277 58.492 58.200 0.025 0.000 1.040 153 S CB -0.816 62.394 63.200 0.016 0.000 1.352 153 S HN 0.439 nan 8.310 nan 0.000 0.501 154 D N 1.967 122.367 120.400 -0.000 0.000 2.535 154 D HA 0.264 4.904 4.640 -0.000 0.000 0.229 154 D C 0.525 176.817 176.300 -0.013 0.000 1.238 154 D CA -0.061 53.925 54.000 -0.023 0.000 0.824 154 D CB 0.418 41.176 40.800 -0.069 0.000 1.045 154 D HN 0.577 nan 8.370 nan 0.000 0.500 155 L N -2.728 118.495 121.223 -0.000 0.000 2.293 155 L HA 0.604 4.944 4.340 -0.000 0.000 0.264 155 L C 0.150 177.023 176.870 0.005 0.000 1.029 155 L CA -1.212 53.632 54.840 0.007 0.000 0.897 155 L CB 0.991 43.061 42.059 0.017 0.000 1.497 155 L HN -0.386 nan 8.230 nan 0.000 0.495 156 K N 0.815 121.220 120.400 0.008 0.000 2.234 156 K HA 0.442 4.762 4.320 -0.000 0.000 0.282 156 K C -1.071 175.528 176.600 -0.002 0.000 1.039 156 K CA -0.438 55.852 56.287 0.004 0.000 0.928 156 K CB 0.804 33.309 32.500 0.009 0.000 1.039 156 K HN 0.594 nan 8.250 nan 0.000 0.470 157 L N 7.463 128.683 121.223 -0.005 0.000 2.407 157 L HA 0.294 4.634 4.340 -0.000 0.000 0.261 157 L C -2.045 174.818 176.870 -0.011 0.000 1.108 157 L CA -2.203 52.632 54.840 -0.009 0.000 0.995 157 L CB 0.720 42.775 42.059 -0.008 0.000 1.349 157 L HN 0.549 nan 8.230 nan 0.000 0.423 158 P HA -0.004 nan 4.420 nan 0.000 0.267 158 P C -2.350 174.939 177.300 -0.018 0.000 1.195 158 P CA -0.640 62.449 63.100 -0.018 0.000 0.773 158 P CB -0.222 31.461 31.700 -0.029 0.000 0.837 159 P HA -0.024 nan 4.420 nan 0.000 0.261 159 P C 1.071 178.360 177.300 -0.017 0.000 1.173 159 P CA 1.850 64.941 63.100 -0.015 0.000 0.760 159 P CB -0.029 31.662 31.700 -0.015 0.000 0.783 160 G N 1.465 110.256 108.800 -0.014 0.000 2.454 160 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.225 160 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.225 160 G C 0.065 174.957 174.900 -0.013 0.000 1.138 160 G CA -0.026 45.065 45.100 -0.014 0.000 0.667 160 G HN 0.554 nan 8.290 nan 0.000 0.512 161 V N 3.319 123.224 119.914 -0.016 0.000 2.470 161 V HA 0.394 4.514 4.120 -0.000 0.000 0.276 161 V C 1.371 177.457 176.094 -0.013 0.000 1.040 161 V CA 1.065 63.356 62.300 -0.016 0.000 1.008 161 V CB 1.243 33.053 31.823 -0.022 0.000 0.990 161 V HN 0.715 nan 8.190 nan 0.000 0.477 162 E N 5.979 126.173 120.200 -0.010 0.000 2.413 162 E HA 0.159 4.509 4.350 -0.000 0.000 0.203 162 E C 0.792 177.385 176.600 -0.012 0.000 0.957 162 E CA -0.227 56.168 56.400 -0.008 0.000 0.950 162 E CB 0.453 30.150 29.700 -0.004 0.000 0.957 162 E HN 0.681 nan 8.360 nan 0.000 0.497 163 L N 0.213 121.427 121.223 -0.015 0.000 3.721 163 L HA -0.209 4.131 4.340 -0.000 0.000 0.511 163 L C -0.769 176.085 176.870 -0.026 0.000 1.004 163 L CA 0.427 55.253 54.840 -0.024 0.000 0.842 163 L CB -0.287 41.750 42.059 -0.036 0.000 0.268 163 L HN 0.131 nan 8.230 nan 0.000 0.925 164 A N 4.756 127.556 122.820 -0.033 0.000 2.478 164 A HA 0.645 4.965 4.320 -0.000 0.000 0.327 164 A C 0.516 178.066 177.584 -0.055 0.000 1.431 164 A CA 0.051 52.069 52.037 -0.032 0.000 1.014 164 A CB 0.992 19.980 19.000 -0.019 0.000 1.143 164 A HN 0.755 nan 8.150 nan 0.000 0.532 165 V N 1.745 121.633 119.914 -0.043 0.000 3.355 165 V HA 0.221 4.341 4.120 -0.000 0.000 0.210 165 V C 1.547 177.623 176.094 -0.029 0.000 1.157 165 V CA 1.346 63.617 62.300 -0.047 0.000 1.336 165 V CB 0.081 31.885 31.823 -0.031 0.000 1.317 165 V HN 0.768 nan 8.190 nan 0.000 0.503 166 S N -1.429 114.262 115.700 -0.014 0.000 5.096 166 S HA 0.223 4.693 4.470 -0.000 0.000 0.162 166 S C -2.241 172.358 174.600 -0.001 0.000 1.106 166 S CA 0.059 58.253 58.200 -0.009 0.000 1.330 166 S CB -0.564 62.630 63.200 -0.011 0.000 1.881 166 S HN 0.593 nan 8.310 nan 0.000 0.584 167 P HA 0.696 nan 4.420 nan 0.000 0.297 167 P C -0.438 176.880 177.300 0.030 0.000 1.342 167 P CA 0.275 63.389 63.100 0.023 0.000 0.801 167 P CB 1.990 33.711 31.700 0.034 0.000 0.920 168 E N 1.677 121.882 120.200 0.010 0.000 2.586 168 E HA -0.013 4.337 4.350 -0.000 0.000 0.225 168 E C -0.017 176.514 176.600 -0.115 0.000 1.064 168 E CA 0.029 56.398 56.400 -0.052 0.000 1.695 168 E CB -0.695 28.969 29.700 -0.060 0.000 2.917 168 E HN 0.304 nan 8.360 nan 0.000 1.096 169 E N 1.779 121.949 120.200 -0.050 0.000 3.250 169 E HA -0.047 4.303 4.350 -0.000 0.000 0.244 169 E C -0.850 175.737 176.600 -0.022 0.000 0.931 169 E CA 0.795 57.175 56.400 -0.032 0.000 0.954 169 E CB 0.116 29.825 29.700 0.016 0.000 0.894 169 E HN 0.173 nan 8.360 nan 0.000 0.560 170 T N 6.257 120.762 114.554 -0.081 0.000 2.799 170 T HA 0.137 4.487 4.350 -0.000 0.000 0.296 170 T C 1.568 176.321 174.700 0.089 0.000 0.947 170 T CA 0.073 62.169 62.100 -0.007 0.000 1.141 170 T CB 0.183 69.007 68.868 -0.073 0.000 0.891 170 T HN 0.562 nan 8.240 nan 0.000 0.533 171 I N 1.236 121.896 120.570 0.151 0.000 2.339 171 I HA 0.472 4.642 4.170 -0.000 0.000 0.245 171 I C 0.919 177.083 176.117 0.078 0.000 1.096 171 I CA 0.123 61.496 61.300 0.121 0.000 1.408 171 I CB -0.025 38.045 38.000 0.118 0.000 1.092 171 I HN 0.542 nan 8.210 nan 0.000 0.423 172 A N 0.239 123.088 122.820 0.047 0.000 2.593 172 A HA 0.931 5.251 4.320 -0.000 0.000 0.290 172 A C -0.902 176.668 177.584 -0.024 0.000 1.126 172 A CA -0.015 52.001 52.037 -0.037 0.000 0.695 172 A CB 1.444 20.361 19.000 -0.137 0.000 1.290 172 A HN 0.712 nan 8.150 nan 0.000 0.414 173 A N -0.945 121.836 122.820 -0.065 0.000 2.467 173 A HA 0.756 5.076 4.320 -0.000 0.000 0.301 173 A C -1.816 175.728 177.584 -0.068 0.000 1.126 173 A CA -0.220 51.791 52.037 -0.044 0.000 0.632 173 A CB 0.545 19.537 19.000 -0.013 0.000 1.331 173 A HN 1.790 nan 8.150 nan 0.000 0.482 174 V N 0.269 120.154 119.914 -0.047 0.000 2.760 174 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 174 V C -0.459 175.616 176.094 -0.032 0.000 1.077 174 V CA -0.320 61.952 62.300 -0.048 0.000 0.910 174 V CB 1.616 33.411 31.823 -0.046 0.000 1.008 174 V HN 1.425 nan 8.190 nan 0.000 0.424 175 V N 2.629 122.525 119.914 -0.031 0.000 3.046 175 V HA 0.777 4.897 4.120 -0.000 0.000 0.316 175 V C -2.863 173.219 176.094 -0.019 0.000 1.104 175 V CA -2.961 59.325 62.300 -0.022 0.000 1.006 175 V CB 1.911 33.722 31.823 -0.021 0.000 1.058 175 V HN 0.678 nan 8.190 nan 0.000 0.440 176 P HA 0.341 nan 4.420 nan 0.000 0.275 176 P C -2.069 175.224 177.300 -0.012 0.000 1.228 176 P CA -0.809 62.284 63.100 -0.013 0.000 0.786 176 P CB 0.064 31.758 31.700 -0.010 0.000 0.927 177 P HA 0.063 nan 4.420 nan 0.000 0.273 177 P C -0.821 176.475 177.300 -0.007 0.000 1.372 177 P CA 0.856 63.951 63.100 -0.008 0.000 0.736 177 P CB 0.587 32.282 31.700 -0.007 0.000 1.539 178 E N 0.000 120.197 120.200 -0.005 0.000 2.725 178 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 178 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 178 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440