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 2hgj_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MEYRLKAYYR EGEKPSALRR AGKLPGVMYN RHLNRKVYVD LVEFDKVFRQ DATA SEQUENCE ASIHHVIVLE LPDGQSLPTL VRQVNLDKRR RRPEHVDFFV LSDEPVEMYV DATA SEQUENCE PLRFVGTPAG VRAGGVLQEI HRDILVKVSP RNIPEFIEVD VSGLEIGDSL DATA SEQUENCE HASDLKLPPG VELAVSPEET IAAVVPPEDV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.049 176.300 -0.418 0.000 1.140 1 M CA 0.000 55.177 55.300 -0.205 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 E N 2.099 121.924 120.200 -0.625 0.000 2.408 2 E HA 0.755 5.105 4.350 0.000 0.000 0.266 2 E C -2.016 173.782 176.600 -1.337 0.000 1.025 2 E CA -0.249 55.385 56.400 -1.275 0.000 0.881 2 E CB 2.494 31.661 29.700 -0.889 0.000 1.660 2 E HN 0.743 nan 8.360 nan 0.000 0.458 3 Y N -2.107 118.050 120.300 -0.240 0.000 2.891 3 Y HA 0.734 5.284 4.550 0.000 0.000 0.361 3 Y C -0.629 175.212 175.900 -0.098 0.000 1.255 3 Y CA -1.106 56.917 58.100 -0.128 0.000 1.103 3 Y CB 0.666 39.084 38.460 -0.069 0.000 1.454 3 Y HN 0.886 nan 8.280 nan 0.000 0.449 4 R N 0.123 120.780 120.500 0.262 0.000 2.756 4 R HA 0.770 5.110 4.340 0.000 0.000 0.273 4 R C -2.379 174.096 176.300 0.292 0.000 1.030 4 R CA -0.949 55.356 56.100 0.343 0.000 0.887 4 R CB 1.838 32.381 30.300 0.406 0.000 1.274 4 R HN 0.803 nan 8.270 nan 0.000 0.461 5 L N 2.779 124.199 121.223 0.327 0.000 2.404 5 L HA 0.440 4.780 4.340 0.000 0.000 0.272 5 L C -0.021 176.978 176.870 0.215 0.000 0.980 5 L CA -1.164 53.811 54.840 0.226 0.000 0.836 5 L CB 1.773 43.955 42.059 0.205 0.000 1.238 5 L HN 0.538 nan 8.230 nan 0.000 0.408 6 K N 1.642 122.116 120.400 0.123 0.000 2.552 6 K HA 0.172 4.492 4.320 0.000 0.000 0.276 6 K C 0.172 176.740 176.600 -0.054 0.000 0.960 6 K CA 0.195 56.487 56.287 0.008 0.000 0.961 6 K CB 1.058 33.507 32.500 -0.084 0.000 0.902 6 K HN 0.774 nan 8.250 nan 0.000 0.515 7 A N 1.653 124.246 122.820 -0.380 0.000 2.420 7 A HA 0.624 4.944 4.320 0.000 0.000 0.291 7 A C -0.274 177.046 177.584 -0.441 0.000 1.228 7 A CA 0.020 51.637 52.037 -0.700 0.000 0.933 7 A CB 0.444 18.415 19.000 -1.714 0.000 1.428 7 A HN 0.736 nan 8.150 nan 0.000 0.493 8 Y N -2.985 116.956 120.300 -0.598 0.000 3.140 8 Y HA 0.221 4.771 4.550 0.000 0.000 0.142 8 Y C -0.710 174.848 175.900 -0.571 0.000 0.918 8 Y CA -0.121 57.555 58.100 -0.708 0.000 1.896 8 Y CB -0.057 37.585 38.460 -1.363 0.000 1.328 8 Y HN 0.536 nan 8.280 nan 0.000 0.257 9 Y N 1.607 122.031 120.300 0.207 0.000 2.330 9 Y HA 0.748 5.298 4.550 0.000 0.000 0.336 9 Y C -0.044 175.959 175.900 0.172 0.000 1.036 9 Y CA -1.518 56.663 58.100 0.135 0.000 1.125 9 Y CB 0.904 39.432 38.460 0.113 0.000 1.194 9 Y HN -0.002 nan 8.280 nan 0.000 0.469 10 R N 0.136 120.787 120.500 0.252 0.000 3.379 10 R HA 0.525 4.865 4.340 0.000 0.000 0.189 10 R C 0.142 176.501 176.300 0.098 0.000 1.353 10 R CA -0.515 55.712 56.100 0.212 0.000 0.804 10 R CB 0.122 30.524 30.300 0.171 0.000 1.496 10 R HN 0.645 nan 8.270 nan 0.000 0.465 11 E N -1.343 118.877 120.200 0.034 0.000 4.908 11 E HA -0.300 4.050 4.350 0.000 0.000 0.164 11 E C 0.745 177.326 176.600 -0.031 0.000 1.196 11 E CA 1.316 57.717 56.400 0.001 0.000 2.347 11 E CB -1.398 28.316 29.700 0.023 0.000 1.786 11 E HN 0.711 nan 8.360 nan 0.000 0.456 12 G N -0.668 108.124 108.800 -0.014 0.000 3.791 12 G HA2 0.042 4.002 3.960 0.000 0.000 0.117 12 G HA3 0.042 4.002 3.960 0.000 0.000 0.117 12 G C 0.485 175.368 174.900 -0.030 0.000 1.177 12 G CA 0.251 45.329 45.100 -0.037 0.000 1.242 12 G HN 0.155 nan 8.290 nan 0.000 0.502 13 E N 1.024 121.215 120.200 -0.015 0.000 2.160 13 E HA -0.333 4.017 4.350 0.000 0.000 0.237 13 E C 2.309 178.894 176.600 -0.026 0.000 1.069 13 E CA 2.001 58.387 56.400 -0.024 0.000 0.950 13 E CB -0.211 29.475 29.700 -0.023 0.000 0.832 13 E HN 0.188 nan 8.360 nan 0.000 0.496 14 K N 0.128 120.533 120.400 0.009 0.000 2.000 14 K HA -0.143 4.177 4.320 0.000 0.000 0.218 14 K C -0.491 176.113 176.600 0.006 0.000 1.053 14 K CA 1.813 58.124 56.287 0.042 0.000 0.946 14 K CB -1.538 31.095 32.500 0.222 0.000 0.723 14 K HN 0.053 nan 8.250 nan 0.000 0.446 15 P HA -0.304 nan 4.420 nan 0.000 0.219 15 P C 1.421 178.599 177.300 -0.205 0.000 1.158 15 P CA 2.442 65.372 63.100 -0.284 0.000 0.895 15 P CB -0.195 31.333 31.700 -0.287 0.000 0.792 16 S N -0.306 115.321 115.700 -0.122 0.000 2.365 16 S HA -0.291 4.179 4.470 0.000 0.000 0.221 16 S C 2.138 176.687 174.600 -0.084 0.000 1.037 16 S CA 2.000 60.144 58.200 -0.093 0.000 1.060 16 S CB -1.686 61.475 63.200 -0.064 0.000 0.974 16 S HN 0.181 nan 8.310 nan 0.000 0.427 17 A N 2.216 124.996 122.820 -0.067 0.000 1.971 17 A HA -0.099 4.221 4.320 0.000 0.000 0.222 17 A C 2.410 179.958 177.584 -0.059 0.000 1.182 17 A CA 1.912 53.916 52.037 -0.054 0.000 0.649 17 A CB -1.164 17.808 19.000 -0.047 0.000 0.818 17 A HN 0.619 nan 8.150 nan 0.000 0.458 18 L N -1.568 119.602 121.223 -0.088 0.000 1.944 18 L HA -0.280 4.060 4.340 0.000 0.000 0.218 18 L C 2.831 179.639 176.870 -0.103 0.000 1.075 18 L CA 2.324 57.096 54.840 -0.112 0.000 0.767 18 L CB -0.637 41.270 42.059 -0.254 0.000 0.890 18 L HN 0.405 nan 8.230 nan 0.000 0.434 19 R N -0.708 119.717 120.500 -0.124 0.000 2.189 19 R HA -0.303 4.037 4.340 0.000 0.000 0.252 19 R C 2.308 178.573 176.300 -0.058 0.000 1.134 19 R CA 2.335 58.380 56.100 -0.091 0.000 0.954 19 R CB -0.573 29.680 30.300 -0.079 0.000 0.890 19 R HN 0.319 nan 8.270 nan 0.000 0.443 20 R N 0.107 120.576 120.500 -0.052 0.000 2.148 20 R HA -0.242 4.098 4.340 0.000 0.000 0.230 20 R C 2.217 178.501 176.300 -0.027 0.000 1.120 20 R CA 2.047 58.126 56.100 -0.035 0.000 0.902 20 R CB -0.609 29.671 30.300 -0.034 0.000 0.839 20 R HN 0.329 nan 8.270 nan 0.000 0.431 21 A N -0.762 122.042 122.820 -0.026 0.000 1.929 21 A HA -0.185 4.135 4.320 0.000 0.000 0.221 21 A C 1.606 179.185 177.584 -0.008 0.000 1.211 21 A CA 2.450 54.480 52.037 -0.013 0.000 0.657 21 A CB -0.910 18.085 19.000 -0.008 0.000 0.827 21 A HN 0.838 nan 8.150 nan 0.000 0.462 22 G N -2.529 106.258 108.800 -0.021 0.000 2.165 22 G HA2 0.060 4.020 3.960 0.000 0.000 0.144 22 G HA3 0.060 4.020 3.960 0.000 0.000 0.144 22 G C -0.197 174.684 174.900 -0.032 0.000 1.049 22 G CA 0.312 45.405 45.100 -0.011 0.000 0.741 22 G HN 0.687 nan 8.290 nan 0.000 0.493 23 K N 0.340 120.697 120.400 -0.072 0.000 2.507 23 K HA 0.747 5.067 4.320 0.000 0.000 0.251 23 K C -0.788 175.690 176.600 -0.204 0.000 0.943 23 K CA -0.791 55.413 56.287 -0.137 0.000 0.794 23 K CB 1.536 33.988 32.500 -0.080 0.000 1.188 23 K HN 0.086 nan 8.250 nan 0.000 0.428 24 L N 5.562 126.630 121.223 -0.258 0.000 2.331 24 L HA 0.553 4.893 4.340 0.000 0.000 0.275 24 L C -2.050 174.634 176.870 -0.310 0.000 1.022 24 L CA -2.223 52.477 54.840 -0.233 0.000 0.812 24 L CB 1.779 43.765 42.059 -0.121 0.000 1.257 24 L HN 0.604 nan 8.230 nan 0.000 0.435 25 P HA -0.018 nan 4.420 nan 0.000 0.263 25 P C -0.698 176.709 177.300 0.179 0.000 1.175 25 P CA 0.084 62.913 63.100 -0.452 0.000 0.761 25 P CB 0.400 31.846 31.700 -0.424 0.000 0.794 26 G N 2.116 111.233 108.800 0.529 0.000 2.626 26 G HA2 0.472 4.432 3.960 0.000 0.000 0.304 26 G HA3 0.472 4.432 3.960 0.000 0.000 0.304 26 G C -1.045 174.125 174.900 0.450 0.000 1.385 26 G CA -0.480 44.925 45.100 0.509 0.000 0.957 26 G HN 0.334 nan 8.290 nan 0.000 0.504 27 V N 3.959 124.064 119.914 0.319 0.000 2.364 27 V HA 0.391 4.511 4.120 0.000 0.000 0.272 27 V C -0.114 176.000 176.094 0.033 0.000 1.036 27 V CA -0.681 61.749 62.300 0.215 0.000 0.880 27 V CB 1.366 33.301 31.823 0.187 0.000 0.991 27 V HN 0.692 nan 8.190 nan 0.000 0.460 28 M N 6.962 126.632 119.600 0.116 0.000 2.066 28 M HA 0.444 4.924 4.480 0.000 0.000 0.340 28 M C -1.341 175.087 176.300 0.212 0.000 1.053 28 M CA -1.159 54.233 55.300 0.153 0.000 0.983 28 M CB 0.201 32.879 32.600 0.129 0.000 1.520 28 M HN 0.620 nan 8.290 nan 0.000 0.428 29 Y N 5.130 125.530 120.300 0.165 0.000 2.462 29 Y HA 0.615 5.165 4.550 0.000 0.000 0.346 29 Y C -0.344 175.773 175.900 0.362 0.000 0.976 29 Y CA -0.600 57.658 58.100 0.264 0.000 1.044 29 Y CB 1.271 39.898 38.460 0.279 0.000 1.230 29 Y HN 0.769 nan 8.280 nan 0.000 0.455 30 N N 4.145 123.109 118.700 0.441 0.000 2.525 30 N HA 0.230 4.970 4.740 0.000 0.000 0.270 30 N C -1.396 174.193 175.510 0.132 0.000 1.321 30 N CA -0.920 52.042 53.050 -0.146 0.000 0.797 30 N CB 1.785 40.164 38.487 -0.180 0.000 1.529 30 N HN 0.812 nan 8.380 nan 0.000 0.491 31 R N 1.457 121.857 120.500 -0.165 0.000 3.252 31 R HA -0.189 4.151 4.340 0.000 0.000 0.333 31 R C -0.571 175.905 176.300 0.293 0.000 0.722 31 R CA 0.888 57.158 56.100 0.283 0.000 1.078 31 R CB -1.214 29.144 30.300 0.097 0.000 0.898 31 R HN 0.784 nan 8.270 nan 0.000 0.379 32 H N 0.886 120.088 119.070 0.220 0.000 2.776 32 H HA -0.202 4.354 4.556 0.000 0.000 0.300 32 H C -1.122 174.151 175.328 -0.091 0.000 1.161 32 H CA 1.464 57.535 56.048 0.039 0.000 1.147 32 H CB -0.927 28.870 29.762 0.058 0.000 1.366 32 H HN 0.493 nan 8.280 nan 0.000 0.397 33 L N -0.067 121.067 121.223 -0.150 0.000 2.455 33 L HA 0.545 4.885 4.340 0.000 0.000 0.264 33 L C 0.004 176.693 176.870 -0.303 0.000 0.968 33 L CA -0.839 53.898 54.840 -0.172 0.000 0.827 33 L CB 2.364 44.376 42.059 -0.078 0.000 1.317 33 L HN 0.216 nan 8.230 nan 0.000 0.407 34 N N 2.436 120.978 118.700 -0.263 0.000 2.815 34 N HA 0.473 5.213 4.740 0.000 0.000 0.253 34 N C -2.122 173.305 175.510 -0.138 0.000 1.202 34 N CA -0.558 52.345 53.050 -0.245 0.000 0.925 34 N CB 3.244 41.438 38.487 -0.488 0.000 1.622 34 N HN 0.752 nan 8.380 nan 0.000 0.497 35 R N 2.254 122.707 120.500 -0.078 0.000 2.716 35 R HA 0.368 4.708 4.340 0.000 0.000 0.271 35 R C -1.515 174.756 176.300 -0.050 0.000 1.028 35 R CA -0.540 55.513 56.100 -0.077 0.000 0.883 35 R CB 1.311 31.550 30.300 -0.101 0.000 1.250 35 R HN 0.556 nan 8.270 nan 0.000 0.465 36 K N 1.503 121.840 120.400 -0.104 0.000 2.183 36 K HA 0.482 4.802 4.320 0.000 0.000 0.274 36 K C -0.833 175.606 176.600 -0.269 0.000 1.009 36 K CA -0.572 55.639 56.287 -0.126 0.000 0.888 36 K CB 1.699 34.114 32.500 -0.141 0.000 1.078 36 K HN 0.360 nan 8.250 nan 0.000 0.459 37 V N 3.146 122.991 119.914 -0.114 0.000 3.046 37 V HA 0.456 4.576 4.120 0.000 0.000 0.316 37 V C -0.855 175.346 176.094 0.179 0.000 1.104 37 V CA -1.049 61.216 62.300 -0.059 0.000 1.006 37 V CB 1.526 33.415 31.823 0.110 0.000 1.058 37 V HN 0.655 nan 8.190 nan 0.000 0.440 38 Y N -0.453 119.950 120.300 0.170 0.000 2.446 38 Y HA 0.476 5.026 4.550 0.000 0.000 0.345 38 Y C 0.024 175.991 175.900 0.112 0.000 0.984 38 Y CA -1.355 56.824 58.100 0.131 0.000 1.058 38 Y CB 2.384 40.898 38.460 0.090 0.000 1.220 38 Y HN 0.315 nan 8.280 nan 0.000 0.455 39 V N 3.223 123.108 119.914 -0.049 0.000 2.324 39 V HA -0.089 4.031 4.120 0.000 0.000 0.244 39 V C 0.112 175.596 176.094 -1.017 0.000 1.144 39 V CA 0.359 61.890 62.300 -1.281 0.000 1.158 39 V CB -0.583 30.602 31.823 -1.064 0.000 1.254 39 V HN 0.653 nan 8.190 nan 0.000 0.492 40 D N 4.640 124.806 120.400 -0.390 0.000 2.352 40 D HA 0.205 4.845 4.640 0.000 0.000 0.245 40 D C 1.076 177.434 176.300 0.095 0.000 1.224 40 D CA -0.165 53.807 54.000 -0.046 0.000 0.879 40 D CB 1.042 41.930 40.800 0.147 0.000 1.057 40 D HN 0.326 nan 8.370 nan 0.000 0.491 41 L N 3.426 124.636 121.223 -0.023 0.000 2.021 41 L HA -0.370 3.970 4.340 0.000 0.000 0.244 41 L C 2.477 179.521 176.870 0.291 0.000 1.094 41 L CA 1.251 56.191 54.840 0.167 0.000 0.842 41 L CB -1.454 40.649 42.059 0.073 0.000 0.921 41 L HN 0.298 nan 8.230 nan 0.000 0.435 42 V N -0.403 119.624 119.914 0.188 0.000 2.408 42 V HA -0.441 3.679 4.120 0.000 0.000 0.229 42 V C 2.371 178.590 176.094 0.208 0.000 1.002 42 V CA 2.699 65.101 62.300 0.170 0.000 1.104 42 V CB -1.419 30.478 31.823 0.124 0.000 0.895 42 V HN 0.620 nan 8.190 nan 0.000 0.495 43 E N -0.140 120.186 120.200 0.209 0.000 2.047 43 E HA -0.093 4.257 4.350 0.000 0.000 0.191 43 E C 1.742 178.445 176.600 0.173 0.000 0.987 43 E CA 1.339 57.848 56.400 0.181 0.000 0.799 43 E CB -0.629 29.185 29.700 0.191 0.000 0.752 43 E HN 0.504 nan 8.360 nan 0.000 0.449 44 F N 2.392 122.373 119.950 0.052 0.000 2.060 44 F HA -0.370 4.157 4.527 0.000 0.000 0.293 44 F C 1.648 177.340 175.800 -0.179 0.000 1.096 44 F CA 2.321 60.240 58.000 -0.136 0.000 1.241 44 F CB -0.492 38.637 39.000 0.215 0.000 0.959 44 F HN 0.052 nan 8.300 nan 0.000 0.499 45 D N 0.060 120.834 120.400 0.623 0.000 2.106 45 D HA -0.200 4.440 4.640 0.000 0.000 0.194 45 D C 2.063 178.564 176.300 0.336 0.000 0.988 45 D CA 1.584 56.022 54.000 0.729 0.000 0.845 45 D CB -0.969 40.100 40.800 0.449 0.000 0.990 45 D HN 0.266 nan 8.370 nan 0.000 0.448 46 K N 0.340 120.852 120.400 0.186 0.000 2.091 46 K HA -0.255 4.065 4.320 0.000 0.000 0.225 46 K C 2.299 178.906 176.600 0.011 0.000 1.028 46 K CA 2.295 58.633 56.287 0.086 0.000 0.965 46 K CB -0.918 31.617 32.500 0.058 0.000 0.786 46 K HN 0.038 nan 8.250 nan 0.000 0.459 47 V N 0.793 120.648 119.914 -0.099 0.000 2.220 47 V HA -0.279 3.841 4.120 0.000 0.000 0.246 47 V C 2.069 178.023 176.094 -0.234 0.000 1.049 47 V CA 2.218 64.372 62.300 -0.243 0.000 1.003 47 V CB -0.815 30.724 31.823 -0.473 0.000 0.634 47 V HN 0.265 nan 8.190 nan 0.000 0.444 48 F N 0.153 119.976 119.950 -0.211 0.000 2.050 48 F HA -0.401 4.126 4.527 0.000 0.000 0.294 48 F C 2.761 178.182 175.800 -0.632 0.000 1.113 48 F CA 2.346 60.195 58.000 -0.252 0.000 1.225 48 F CB -0.519 38.656 39.000 0.290 0.000 0.953 48 F HN -0.003 nan 8.300 nan 0.000 0.501 49 R N 0.131 120.702 120.500 0.117 0.000 2.159 49 R HA -0.324 4.016 4.340 0.000 0.000 0.249 49 R C 1.963 178.208 176.300 -0.092 0.000 1.136 49 R CA 2.007 58.144 56.100 0.062 0.000 0.951 49 R CB -0.982 29.370 30.300 0.087 0.000 0.876 49 R HN 0.266 nan 8.270 nan 0.000 0.440 50 Q N -0.473 119.237 119.800 -0.150 0.000 2.231 50 Q HA -0.355 3.985 4.340 0.000 0.000 0.217 50 Q C 1.245 177.114 176.000 -0.218 0.000 1.013 50 Q CA 2.842 58.541 55.803 -0.174 0.000 0.917 50 Q CB -0.440 28.174 28.738 -0.206 0.000 0.968 50 Q HN 0.441 nan 8.270 nan 0.000 0.414 51 A N -2.672 119.930 122.820 -0.364 0.000 1.467 51 A HA -0.376 3.944 4.320 0.000 0.000 0.224 51 A C 1.940 179.310 177.584 -0.357 0.000 0.419 51 A CA 2.268 54.162 52.037 -0.239 0.000 1.100 51 A CB -2.337 16.629 19.000 -0.058 0.000 1.463 51 A HN 0.563 nan 8.150 nan 0.000 0.719 52 S N -0.609 114.857 115.700 -0.392 0.000 2.441 52 S HA -0.043 4.427 4.470 0.000 0.000 0.242 52 S C 0.834 175.259 174.600 -0.291 0.000 1.018 52 S CA 1.471 59.413 58.200 -0.429 0.000 0.988 52 S CB -0.363 62.676 63.200 -0.269 0.000 0.778 52 S HN 0.588 nan 8.310 nan 0.000 0.498 53 I N 0.857 121.266 120.570 -0.269 0.000 2.377 53 I HA 0.283 4.453 4.170 0.000 0.000 0.282 53 I C 0.407 176.343 176.117 -0.303 0.000 1.091 53 I CA 0.121 61.278 61.300 -0.239 0.000 1.207 53 I CB 0.045 37.875 38.000 -0.283 0.000 1.429 53 I HN 0.337 nan 8.210 nan 0.000 0.491 54 H N 0.813 119.933 119.070 0.084 0.000 1.800 54 H HA -0.082 4.474 4.556 0.000 0.000 0.116 54 H C 0.800 176.331 175.328 0.337 0.000 0.949 54 H CA -0.016 56.155 56.048 0.205 0.000 0.416 54 H CB 0.124 30.027 29.762 0.234 0.000 0.318 54 H HN 0.520 nan 8.280 nan 0.000 0.211 55 H N 0.258 119.386 119.070 0.097 0.000 2.367 55 H HA 0.241 4.797 4.556 0.000 0.000 0.304 55 H C 0.952 176.304 175.328 0.039 0.000 1.023 55 H CA 1.127 57.212 56.048 0.063 0.000 1.342 55 H CB 0.284 30.074 29.762 0.047 0.000 1.486 55 H HN -0.022 nan 8.280 nan 0.000 0.596 56 V N 3.666 123.665 119.914 0.142 0.000 2.125 56 V HA 0.153 4.273 4.120 0.000 0.000 0.263 56 V C 0.677 176.770 176.094 -0.002 0.000 1.365 56 V CA -0.595 61.731 62.300 0.044 0.000 1.276 56 V CB -1.544 30.273 31.823 -0.010 0.000 1.350 56 V HN 0.274 nan 8.190 nan 0.000 0.487 57 I N 2.112 122.689 120.570 0.012 0.000 3.436 57 I HA -0.243 3.927 4.170 0.000 0.000 0.311 57 I C 0.392 176.460 176.117 -0.081 0.000 1.132 57 I CA 1.250 62.531 61.300 -0.031 0.000 1.416 57 I CB -0.171 37.826 38.000 -0.004 0.000 1.217 57 I HN 0.461 nan 8.210 nan 0.000 0.538 58 V N 0.294 120.139 119.914 -0.114 0.000 3.285 58 V HA 0.344 4.464 4.120 0.000 0.000 0.293 58 V C -0.627 175.385 176.094 -0.137 0.000 1.563 58 V CA -1.048 61.173 62.300 -0.132 0.000 1.058 58 V CB 1.610 33.326 31.823 -0.179 0.000 1.142 58 V HN 0.664 nan 8.190 nan 0.000 0.470 59 L N 1.860 123.008 121.223 -0.125 0.000 2.313 59 L HA 0.644 4.984 4.340 0.000 0.000 0.282 59 L C -0.461 176.331 176.870 -0.131 0.000 1.092 59 L CA 0.054 54.838 54.840 -0.094 0.000 0.831 59 L CB 0.735 42.766 42.059 -0.047 0.000 1.159 59 L HN 0.909 nan 8.230 nan 0.000 0.442 60 E N 5.795 125.934 120.200 -0.102 0.000 2.171 60 E HA 0.463 4.813 4.350 0.000 0.000 0.271 60 E C -1.141 175.478 176.600 0.031 0.000 0.916 60 E CA -0.525 55.816 56.400 -0.097 0.000 0.774 60 E CB 1.599 31.224 29.700 -0.125 0.000 1.128 60 E HN 0.502 nan 8.360 nan 0.000 0.403 61 L N 4.611 125.919 121.223 0.143 0.000 2.257 61 L HA 0.537 4.877 4.340 0.000 0.000 0.290 61 L C -2.211 174.744 176.870 0.141 0.000 1.044 61 L CA -1.601 53.321 54.840 0.137 0.000 0.810 61 L CB 1.197 43.349 42.059 0.154 0.000 1.193 61 L HN 0.433 nan 8.230 nan 0.000 0.425 62 P HA 0.190 nan 4.420 nan 0.000 0.312 62 P C -0.618 176.712 177.300 0.050 0.000 1.661 62 P CA -0.501 62.651 63.100 0.087 0.000 1.304 62 P CB 1.672 33.427 31.700 0.092 0.000 1.258 63 D N 3.513 123.938 120.400 0.042 0.000 3.059 63 D HA -0.289 4.351 4.640 0.000 0.000 0.222 63 D C 0.828 177.137 176.300 0.015 0.000 1.185 63 D CA 2.175 56.188 54.000 0.022 0.000 0.904 63 D CB -1.364 39.440 40.800 0.007 0.000 1.122 63 D HN 0.776 nan 8.370 nan 0.000 0.410 64 G N -0.539 108.273 108.800 0.021 0.000 2.195 64 G HA2 -0.285 3.675 3.960 0.000 0.000 0.224 64 G HA3 -0.285 3.675 3.960 0.000 0.000 0.224 64 G C 0.289 175.197 174.900 0.013 0.000 0.990 64 G CA 0.407 45.516 45.100 0.014 0.000 0.639 64 G HN 0.444 nan 8.290 nan 0.000 0.514 65 Q N 1.395 121.204 119.800 0.015 0.000 3.179 65 Q HA 0.352 4.692 4.340 0.000 0.000 0.328 65 Q C 0.800 176.809 176.000 0.015 0.000 1.336 65 Q CA 0.277 56.086 55.803 0.010 0.000 0.939 65 Q CB 0.226 28.968 28.738 0.007 0.000 1.658 65 Q HN 0.451 nan 8.270 nan 0.000 0.486 66 S N 1.373 117.082 115.700 0.016 0.000 3.184 66 S HA -0.002 4.468 4.470 0.000 0.000 0.376 66 S C -0.039 174.564 174.600 0.004 0.000 1.163 66 S CA 0.263 58.473 58.200 0.016 0.000 1.314 66 S CB -0.426 62.781 63.200 0.013 0.000 0.962 66 S HN 0.389 nan 8.310 nan 0.000 0.543 67 L N 6.627 127.852 121.223 0.002 0.000 2.283 67 L HA 0.669 5.009 4.340 0.000 0.000 0.259 67 L C -2.261 174.598 176.870 -0.018 0.000 1.027 67 L CA -2.553 52.283 54.840 -0.007 0.000 0.828 67 L CB 2.610 44.669 42.059 -0.001 0.000 1.380 67 L HN 0.349 nan 8.230 nan 0.000 0.425 68 P HA 0.202 nan 4.420 nan 0.000 0.297 68 P C -1.111 176.184 177.300 -0.009 0.000 1.342 68 P CA -0.232 62.853 63.100 -0.025 0.000 0.801 68 P CB 1.682 33.368 31.700 -0.023 0.000 0.920 69 T N 4.131 118.674 114.554 -0.019 0.000 2.903 69 T HA 0.627 4.977 4.350 0.000 0.000 0.299 69 T C -1.044 173.658 174.700 0.002 0.000 1.093 69 T CA -0.496 61.621 62.100 0.028 0.000 1.002 69 T CB 0.817 69.726 68.868 0.069 0.000 1.127 69 T HN 0.309 nan 8.240 nan 0.000 0.488 70 L N 2.395 123.682 121.223 0.105 0.000 2.341 70 L HA 0.883 5.223 4.340 0.000 0.000 0.254 70 L C -0.894 176.104 176.870 0.215 0.000 1.040 70 L CA -1.238 53.665 54.840 0.104 0.000 0.837 70 L CB 0.543 42.677 42.059 0.124 0.000 1.425 70 L HN 0.442 nan 8.230 nan 0.000 0.414 71 V N 1.324 121.357 119.914 0.198 0.000 2.530 71 V HA 0.558 4.678 4.120 0.000 0.000 0.282 71 V C 1.211 177.389 176.094 0.140 0.000 1.048 71 V CA 0.035 62.505 62.300 0.283 0.000 0.997 71 V CB 0.340 32.264 31.823 0.169 0.000 0.987 71 V HN 1.034 nan 8.190 nan 0.000 0.477 72 R N 2.004 122.560 120.500 0.094 0.000 2.435 72 R HA 0.475 4.815 4.340 0.000 0.000 0.221 72 R C 0.432 176.652 176.300 -0.133 0.000 0.885 72 R CA -0.381 55.678 56.100 -0.068 0.000 1.018 72 R CB 0.767 30.952 30.300 -0.192 0.000 1.259 72 R HN 0.681 nan 8.270 nan 0.000 0.597 73 Q N 0.452 120.185 119.800 -0.111 0.000 2.594 73 Q HA 0.512 4.852 4.340 0.000 0.000 0.278 73 Q C -1.955 173.948 176.000 -0.161 0.000 0.961 73 Q CA -0.815 54.896 55.803 -0.154 0.000 0.844 73 Q CB 3.324 31.945 28.738 -0.194 0.000 1.475 73 Q HN 0.005 nan 8.270 nan 0.000 0.389 74 V N 1.344 121.161 119.914 -0.162 0.000 3.236 74 V HA 0.382 4.502 4.120 0.000 0.000 0.287 74 V C -1.568 174.450 176.094 -0.126 0.000 1.491 74 V CA -1.041 61.157 62.300 -0.170 0.000 1.037 74 V CB 2.616 34.367 31.823 -0.121 0.000 1.160 74 V HN 0.740 nan 8.190 nan 0.000 0.453 75 N N 2.696 121.342 118.700 -0.090 0.000 2.564 75 N HA 0.583 5.323 4.740 0.000 0.000 0.248 75 N C -1.223 174.260 175.510 -0.045 0.000 0.986 75 N CA -0.255 52.769 53.050 -0.043 0.000 0.921 75 N CB 2.093 40.591 38.487 0.020 0.000 1.136 75 N HN 0.460 nan 8.380 nan 0.000 0.509 76 L N 1.110 122.294 121.223 -0.065 0.000 2.307 76 L HA 0.223 4.563 4.340 0.000 0.000 0.282 76 L C 0.582 177.426 176.870 -0.044 0.000 1.051 76 L CA -0.627 54.174 54.840 -0.066 0.000 0.804 76 L CB 1.096 43.101 42.059 -0.090 0.000 1.197 76 L HN 0.360 nan 8.230 nan 0.000 0.431 77 D N 3.576 123.955 120.400 -0.035 0.000 2.416 77 D HA 0.025 4.665 4.640 0.000 0.000 0.240 77 D C 1.258 177.544 176.300 -0.024 0.000 1.250 77 D CA -0.256 53.728 54.000 -0.026 0.000 0.967 77 D CB 0.597 41.383 40.800 -0.023 0.000 1.059 77 D HN 0.410 nan 8.370 nan 0.000 0.512 78 K N 3.700 124.085 120.400 -0.024 0.000 2.091 78 K HA -0.372 3.948 4.320 0.000 0.000 0.225 78 K C 1.309 177.899 176.600 -0.017 0.000 1.028 78 K CA 1.190 57.464 56.287 -0.021 0.000 0.965 78 K CB -0.763 31.725 32.500 -0.019 0.000 0.786 78 K HN 0.353 nan 8.250 nan 0.000 0.459 79 R N 1.379 121.870 120.500 -0.016 0.000 2.316 79 R HA -0.141 4.199 4.340 0.000 0.000 0.257 79 R C 1.113 177.406 176.300 -0.011 0.000 1.198 79 R CA 1.790 57.883 56.100 -0.013 0.000 1.026 79 R CB -0.429 29.863 30.300 -0.013 0.000 0.872 79 R HN 0.543 nan 8.270 nan 0.000 0.482 80 R N -2.741 117.752 120.500 -0.012 0.000 2.320 80 R HA 0.234 4.574 4.340 0.000 0.000 0.218 80 R C -0.066 176.227 176.300 -0.011 0.000 0.694 80 R CA -0.169 55.926 56.100 -0.009 0.000 0.936 80 R CB 0.447 30.743 30.300 -0.007 0.000 1.574 80 R HN -0.004 nan 8.270 nan 0.000 0.463 81 R N 0.484 120.973 120.500 -0.017 0.000 4.101 81 R HA -0.184 4.156 4.340 0.000 0.000 0.334 81 R C -0.499 175.786 176.300 -0.026 0.000 0.241 81 R CA 0.799 56.884 56.100 -0.025 0.000 1.103 81 R CB -0.729 29.558 30.300 -0.021 0.000 1.122 81 R HN 0.359 nan 8.270 nan 0.000 0.500 82 R N 0.129 120.608 120.500 -0.034 0.000 4.090 82 R HA -0.154 4.186 4.340 0.000 0.000 0.361 82 R C -2.980 173.290 176.300 -0.050 0.000 0.241 82 R CA 0.747 56.827 56.100 -0.034 0.000 1.173 82 R CB -1.312 28.981 30.300 -0.011 0.000 1.136 82 R HN 0.626 nan 8.270 nan 0.000 0.493 83 P HA 0.360 nan 4.420 nan 0.000 0.296 83 P C -1.109 176.178 177.300 -0.021 0.000 1.287 83 P CA -0.390 62.685 63.100 -0.041 0.000 0.995 83 P CB 1.721 33.390 31.700 -0.052 0.000 1.423 84 E N -1.624 118.574 120.200 -0.002 0.000 2.465 84 E HA 0.131 4.481 4.350 0.000 0.000 0.209 84 E C 0.051 176.697 176.600 0.077 0.000 0.951 84 E CA 0.162 56.568 56.400 0.010 0.000 0.997 84 E CB 0.783 30.488 29.700 0.009 0.000 1.025 84 E HN 0.526 nan 8.360 nan 0.000 0.500 85 H N -0.442 118.594 119.070 -0.056 0.000 3.057 85 H HA 0.138 4.694 4.556 0.000 0.000 0.295 85 H C -1.786 173.525 175.328 -0.028 0.000 1.131 85 H CA -0.718 55.303 56.048 -0.046 0.000 1.560 85 H CB 1.071 30.811 29.762 -0.038 0.000 2.108 85 H HN -0.134 nan 8.280 nan 0.000 0.487 86 V N 3.804 123.754 119.914 0.061 0.000 2.394 86 V HA 0.316 4.436 4.120 0.000 0.000 0.282 86 V C -0.471 175.263 176.094 -0.600 0.000 1.031 86 V CA -0.526 61.744 62.300 -0.049 0.000 0.881 86 V CB 1.351 33.481 31.823 0.511 0.000 0.982 86 V HN 0.648 nan 8.190 nan 0.000 0.451 87 D N 4.726 124.738 120.400 -0.646 0.000 2.492 87 D HA 0.712 5.352 4.640 0.000 0.000 0.248 87 D C -0.767 175.260 176.300 -0.456 0.000 1.101 87 D CA -0.060 53.502 54.000 -0.730 0.000 0.840 87 D CB 1.508 42.037 40.800 -0.452 0.000 1.209 87 D HN 0.429 nan 8.370 nan 0.000 0.524 88 F N 0.694 120.718 119.950 0.125 0.000 2.611 88 F HA 0.573 5.100 4.527 0.000 0.000 0.324 88 F C -0.545 175.433 175.800 0.297 0.000 1.061 88 F CA -1.437 56.665 58.000 0.169 0.000 0.954 88 F CB 1.879 40.977 39.000 0.164 0.000 1.301 88 F HN 0.162 nan 8.300 nan 0.000 0.482 89 F N 1.569 121.684 119.950 0.275 0.000 2.493 89 F HA 0.641 5.168 4.527 0.000 0.000 0.329 89 F C -0.848 175.053 175.800 0.169 0.000 1.126 89 F CA -1.100 57.016 58.000 0.192 0.000 0.937 89 F CB 1.558 40.623 39.000 0.108 0.000 1.146 89 F HN 0.096 nan 8.300 nan 0.000 0.442 90 V N 6.205 126.131 119.914 0.020 0.000 2.439 90 V HA 0.333 4.453 4.120 0.000 0.000 0.282 90 V C -0.386 175.552 176.094 -0.259 0.000 1.039 90 V CA -0.729 61.538 62.300 -0.056 0.000 0.913 90 V CB 1.223 33.028 31.823 -0.032 0.000 0.983 90 V HN 0.419 nan 8.190 nan 0.000 0.460 91 L N 4.487 125.620 121.223 -0.151 0.000 2.325 91 L HA 0.409 4.749 4.340 0.000 0.000 0.281 91 L C 1.255 178.069 176.870 -0.095 0.000 1.004 91 L CA 0.143 54.883 54.840 -0.166 0.000 0.823 91 L CB 1.655 43.682 42.059 -0.053 0.000 1.236 91 L HN 0.914 nan 8.230 nan 0.000 0.415 92 S N 2.928 118.567 115.700 -0.101 0.000 2.436 92 S HA -0.050 4.420 4.470 0.000 0.000 0.208 92 S C 0.197 174.780 174.600 -0.029 0.000 1.063 92 S CA 0.782 58.948 58.200 -0.056 0.000 1.120 92 S CB 0.095 63.265 63.200 -0.049 0.000 1.053 92 S HN 0.680 nan 8.310 nan 0.000 0.407 93 D N -1.160 119.230 120.400 -0.017 0.000 2.614 93 D HA 0.458 5.098 4.640 0.000 0.000 0.203 93 D C -0.690 175.615 176.300 0.008 0.000 1.312 93 D CA 0.088 54.087 54.000 -0.002 0.000 0.889 93 D CB 1.475 42.273 40.800 -0.003 0.000 1.615 93 D HN 0.447 nan 8.370 nan 0.000 0.567 94 E N 2.346 122.557 120.200 0.019 0.000 1.490 94 E HA 0.073 4.423 4.350 0.000 0.000 0.187 94 E C -2.580 174.044 176.600 0.039 0.000 0.769 94 E CA -0.112 56.304 56.400 0.028 0.000 1.080 94 E CB -0.655 29.066 29.700 0.034 0.000 3.784 94 E HN 0.344 nan 8.360 nan 0.000 0.572 95 P HA -0.142 nan 4.420 nan 0.000 0.240 95 P C 0.294 177.621 177.300 0.045 0.000 1.079 95 P CA 0.867 63.999 63.100 0.053 0.000 0.839 95 P CB 0.618 32.343 31.700 0.043 0.000 0.750 96 V N 3.024 122.970 119.914 0.054 0.000 3.090 96 V HA 0.024 4.144 4.120 0.000 0.000 0.237 96 V C 1.222 177.339 176.094 0.037 0.000 1.209 96 V CA 0.548 62.871 62.300 0.038 0.000 1.209 96 V CB -0.222 31.623 31.823 0.036 0.000 0.971 96 V HN 0.398 nan 8.190 nan 0.000 0.477 97 E N 1.481 121.714 120.200 0.055 0.000 1.999 97 E HA 0.093 4.443 4.350 0.000 0.000 0.296 97 E C -0.363 176.276 176.600 0.065 0.000 1.187 97 E CA -0.224 56.206 56.400 0.051 0.000 1.229 97 E CB -0.060 29.668 29.700 0.047 0.000 1.131 97 E HN 0.243 nan 8.360 nan 0.000 0.478 98 M N 3.566 123.196 119.600 0.050 0.000 2.072 98 M HA 0.171 4.651 4.480 0.000 0.000 0.331 98 M C -1.740 174.598 176.300 0.064 0.000 1.004 98 M CA -0.602 54.735 55.300 0.062 0.000 0.952 98 M CB 0.903 33.527 32.600 0.040 0.000 1.511 98 M HN 0.241 nan 8.290 nan 0.000 0.422 99 Y N 6.334 126.610 120.300 -0.040 0.000 2.921 99 Y HA 0.552 5.102 4.550 0.000 0.000 0.346 99 Y C -0.575 175.287 175.900 -0.063 0.000 1.182 99 Y CA -0.858 57.193 58.100 -0.083 0.000 1.319 99 Y CB 0.380 38.761 38.460 -0.131 0.000 1.403 99 Y HN 0.540 nan 8.280 nan 0.000 0.554 100 V N 1.262 121.245 119.914 0.115 0.000 2.863 100 V HA 0.509 4.629 4.120 0.000 0.000 0.307 100 V C -2.466 173.712 176.094 0.141 0.000 1.061 100 V CA -3.219 59.171 62.300 0.149 0.000 1.024 100 V CB 0.886 32.744 31.823 0.059 0.000 1.049 100 V HN 0.400 nan 8.190 nan 0.000 0.471 101 P HA 0.059 nan 4.420 nan 0.000 0.260 101 P C -0.861 176.376 177.300 -0.105 0.000 1.172 101 P CA 0.557 63.662 63.100 0.008 0.000 0.760 101 P CB 0.090 31.626 31.700 -0.274 0.000 0.773 102 L N 5.307 126.466 121.223 -0.107 0.000 2.333 102 L HA 0.459 4.799 4.340 0.000 0.000 0.280 102 L C 0.390 177.136 176.870 -0.205 0.000 1.004 102 L CA -0.328 54.386 54.840 -0.211 0.000 0.820 102 L CB 1.586 43.444 42.059 -0.336 0.000 1.247 102 L HN 0.369 nan 8.230 nan 0.000 0.416 103 R N 4.706 125.146 120.500 -0.100 0.000 2.807 103 R HA 0.764 5.104 4.340 0.000 0.000 0.276 103 R C -0.976 175.500 176.300 0.294 0.000 0.979 103 R CA -0.538 55.693 56.100 0.217 0.000 0.928 103 R CB 2.781 33.306 30.300 0.374 0.000 1.191 103 R HN 0.585 nan 8.270 nan 0.000 0.471 104 F N -2.035 117.964 119.950 0.082 0.000 2.703 104 F HA 0.477 5.004 4.527 0.000 0.000 0.308 104 F C -0.917 174.914 175.800 0.052 0.000 1.126 104 F CA -1.552 56.483 58.000 0.059 0.000 0.959 104 F CB 1.455 40.481 39.000 0.043 0.000 1.297 104 F HN -0.045 nan 8.300 nan 0.000 0.441 105 V N 1.523 121.547 119.914 0.183 0.000 2.370 105 V HA 0.461 4.581 4.120 0.000 0.000 0.283 105 V C 0.592 176.677 176.094 -0.016 0.000 1.023 105 V CA -0.247 62.079 62.300 0.043 0.000 0.857 105 V CB 1.451 33.303 31.823 0.048 0.000 0.985 105 V HN 0.996 nan 8.190 nan 0.000 0.443 106 G N 2.765 111.496 108.800 -0.115 0.000 3.574 106 G HA2 0.173 4.133 3.960 0.000 0.000 0.262 106 G HA3 0.173 4.133 3.960 0.000 0.000 0.262 106 G C 0.680 175.547 174.900 -0.054 0.000 1.231 106 G CA 0.003 45.035 45.100 -0.113 0.000 1.608 106 G HN 0.879 nan 8.290 nan 0.000 0.628 107 T N 0.743 115.284 114.554 -0.021 0.000 2.406 107 T HA -0.090 4.260 4.350 0.000 0.000 0.186 107 T C -2.031 172.659 174.700 -0.015 0.000 1.170 107 T CA -0.878 61.217 62.100 -0.010 0.000 3.679 107 T CB -0.646 68.225 68.868 0.005 0.000 0.673 107 T HN 0.243 nan 8.240 nan 0.000 0.243 108 P HA 0.070 nan 4.420 nan 0.000 0.270 108 P C 0.570 177.863 177.300 -0.013 0.000 1.149 108 P CA 1.447 64.535 63.100 -0.020 0.000 0.752 108 P CB -0.024 31.667 31.700 -0.015 0.000 0.751 109 A N 1.366 124.178 122.820 -0.013 0.000 2.378 109 A HA 0.326 4.646 4.320 0.000 0.000 0.221 109 A C 0.765 178.344 177.584 -0.010 0.000 2.879 109 A CA 0.372 52.404 52.037 -0.008 0.000 1.617 109 A CB -0.888 18.110 19.000 -0.004 0.000 0.198 109 A HN 0.608 nan 8.150 nan 0.000 0.588 110 G N -0.290 108.501 108.800 -0.015 0.000 3.198 110 G HA2 0.410 4.370 3.960 0.000 0.000 0.203 110 G HA3 0.410 4.370 3.960 0.000 0.000 0.203 110 G C 1.087 175.979 174.900 -0.014 0.000 1.950 110 G CA 0.610 45.700 45.100 -0.016 0.000 0.798 110 G HN 0.597 nan 8.290 nan 0.000 0.720 111 V N 1.178 121.082 119.914 -0.017 0.000 3.284 111 V HA 0.036 4.156 4.120 0.000 0.000 0.273 111 V C 1.921 178.008 176.094 -0.010 0.000 1.178 111 V CA 1.192 63.484 62.300 -0.013 0.000 1.177 111 V CB -0.609 31.205 31.823 -0.014 0.000 0.793 111 V HN 0.325 nan 8.190 nan 0.000 0.536 112 R N -0.652 119.842 120.500 -0.011 0.000 2.748 112 R HA 0.609 4.949 4.340 0.000 0.000 0.395 112 R C 0.195 176.491 176.300 -0.007 0.000 1.128 112 R CA 0.729 56.824 56.100 -0.008 0.000 1.042 112 R CB 0.879 31.174 30.300 -0.009 0.000 1.392 112 R HN 0.483 nan 8.270 nan 0.000 0.582 113 A N -1.641 121.175 122.820 -0.006 0.000 1.905 113 A HA 0.330 4.650 4.320 0.000 0.000 0.173 113 A C 1.020 178.602 177.584 -0.004 0.000 1.379 113 A CA 0.383 52.417 52.037 -0.005 0.000 2.322 113 A CB -0.637 18.360 19.000 -0.005 0.000 2.641 113 A HN 0.142 nan 8.150 nan 0.000 1.109 114 G N -0.535 108.263 108.800 -0.004 0.000 3.061 114 G HA2 0.431 4.391 3.960 0.000 0.000 0.208 114 G HA3 0.431 4.391 3.960 0.000 0.000 0.208 114 G C 1.348 176.246 174.900 -0.004 0.000 1.175 114 G CA 1.367 46.466 45.100 -0.003 0.000 0.812 114 G HN 2.188 nan 8.290 nan 0.000 0.523 115 G N -0.716 108.081 108.800 -0.005 0.000 2.284 115 G HA2 -0.312 3.648 3.960 0.000 0.000 0.247 115 G HA3 -0.312 3.648 3.960 0.000 0.000 0.247 115 G C 0.643 175.539 174.900 -0.008 0.000 1.012 115 G CA 0.156 45.252 45.100 -0.006 0.000 0.618 115 G HN 1.120 nan 8.290 nan 0.000 0.521 116 V N 1.197 121.107 119.914 -0.008 0.000 2.839 116 V HA 0.224 4.344 4.120 0.000 0.000 0.296 116 V C 1.088 177.173 176.094 -0.014 0.000 1.239 116 V CA 1.018 63.312 62.300 -0.009 0.000 1.349 116 V CB 0.375 32.193 31.823 -0.007 0.000 0.852 116 V HN 0.480 nan 8.190 nan 0.000 0.504 117 L N 3.496 124.710 121.223 -0.015 0.000 2.334 117 L HA 0.538 4.878 4.340 0.000 0.000 0.272 117 L C -0.023 176.831 176.870 -0.026 0.000 1.020 117 L CA -0.639 54.189 54.840 -0.020 0.000 0.812 117 L CB 1.840 43.889 42.059 -0.017 0.000 1.264 117 L HN 0.540 nan 8.230 nan 0.000 0.439 118 Q N 2.633 122.410 119.800 -0.039 0.000 2.322 118 Q HA 0.208 4.548 4.340 0.000 0.000 0.256 118 Q C -0.601 175.373 176.000 -0.044 0.000 0.960 118 Q CA -0.166 55.606 55.803 -0.052 0.000 0.934 118 Q CB 1.103 29.785 28.738 -0.092 0.000 1.200 118 Q HN 0.268 nan 8.270 nan 0.000 0.435 119 E N 3.825 124.010 120.200 -0.026 0.000 2.197 119 E HA 0.265 4.615 4.350 0.000 0.000 0.281 119 E C -1.139 175.473 176.600 0.021 0.000 0.995 119 E CA -0.797 55.599 56.400 -0.007 0.000 0.808 119 E CB 0.660 30.352 29.700 -0.013 0.000 1.093 119 E HN 0.423 nan 8.360 nan 0.000 0.394 120 I N 3.642 124.248 120.570 0.060 0.000 2.362 120 I HA 0.262 4.432 4.170 0.000 0.000 0.289 120 I C 1.000 177.236 176.117 0.198 0.000 0.994 120 I CA -0.573 60.820 61.300 0.155 0.000 1.158 120 I CB 1.295 39.420 38.000 0.209 0.000 1.315 120 I HN 0.689 nan 8.210 nan 0.000 0.451 121 H N 4.839 123.959 119.070 0.083 0.000 2.451 121 H HA 0.186 4.742 4.556 0.000 0.000 0.294 121 H C 1.348 176.705 175.328 0.049 0.000 1.028 121 H CA 0.336 56.412 56.048 0.046 0.000 1.349 121 H CB 0.608 30.373 29.762 0.006 0.000 1.444 121 H HN 0.456 nan 8.280 nan 0.000 0.538 122 R N 0.395 120.956 120.500 0.101 0.000 2.062 122 R HA 0.019 4.359 4.340 0.000 0.000 0.218 122 R C 0.829 177.132 176.300 0.005 0.000 1.161 122 R CA 0.814 56.876 56.100 -0.064 0.000 0.994 122 R CB -0.682 29.519 30.300 -0.166 0.000 0.888 122 R HN 0.257 nan 8.270 nan 0.000 0.442 123 D N -0.324 120.106 120.400 0.050 0.000 2.550 123 D HA -0.195 4.445 4.640 0.000 0.000 0.169 123 D C -0.075 176.198 176.300 -0.046 0.000 1.466 123 D CA 2.023 56.075 54.000 0.087 0.000 1.315 123 D CB -0.455 40.458 40.800 0.188 0.000 1.201 123 D HN 0.284 nan 8.370 nan 0.000 0.420 124 I N -0.570 119.959 120.570 -0.068 0.000 3.095 124 I HA 0.457 4.627 4.170 0.000 0.000 0.310 124 I C -0.518 175.396 176.117 -0.338 0.000 1.196 124 I CA -0.924 60.322 61.300 -0.090 0.000 0.985 124 I CB 2.465 40.569 38.000 0.172 0.000 1.250 124 I HN -0.214 nan 8.210 nan 0.000 0.446 125 L N 3.383 124.394 121.223 -0.354 0.000 2.408 125 L HA 0.547 4.887 4.340 0.000 0.000 0.268 125 L C -1.008 175.613 176.870 -0.416 0.000 0.986 125 L CA -0.921 53.665 54.840 -0.423 0.000 0.820 125 L CB 2.539 44.444 42.059 -0.255 0.000 1.303 125 L HN 0.274 nan 8.230 nan 0.000 0.411 126 V N 1.266 120.911 119.914 -0.449 0.000 2.257 126 V HA 0.567 4.687 4.120 0.000 0.000 0.269 126 V C -0.154 175.860 176.094 -0.134 0.000 1.040 126 V CA -0.634 61.516 62.300 -0.251 0.000 0.813 126 V CB 0.389 32.081 31.823 -0.218 0.000 1.065 126 V HN 0.659 nan 8.190 nan 0.000 0.457 127 K N 2.621 122.970 120.400 -0.084 0.000 1.961 127 K HA 0.789 5.109 4.320 0.000 0.000 0.247 127 K C -0.734 175.853 176.600 -0.023 0.000 0.976 127 K CA -0.760 55.494 56.287 -0.055 0.000 0.828 127 K CB 1.800 34.263 32.500 -0.062 0.000 1.585 127 K HN 0.273 nan 8.250 nan 0.000 0.537 128 V N -0.134 119.771 119.914 -0.015 0.000 3.103 128 V HA 0.691 4.811 4.120 0.000 0.000 0.318 128 V C -0.333 175.762 176.094 0.002 0.000 1.114 128 V CA -0.719 61.581 62.300 0.000 0.000 1.020 128 V CB 1.649 33.474 31.823 0.003 0.000 1.085 128 V HN 0.786 nan 8.190 nan 0.000 0.446 129 S N 2.040 117.746 115.700 0.010 0.000 4.291 129 S HA 0.125 4.595 4.470 0.000 0.000 0.079 129 S C -2.944 171.665 174.600 0.016 0.000 0.856 129 S CA -0.822 57.384 58.200 0.010 0.000 0.837 129 S CB 0.102 63.307 63.200 0.007 0.000 0.909 129 S HN 0.621 nan 8.310 nan 0.000 0.741 130 P HA -0.076 nan 4.420 nan 0.000 0.255 130 P C 0.095 177.404 177.300 0.016 0.000 1.123 130 P CA 0.829 63.941 63.100 0.019 0.000 0.766 130 P CB 0.038 31.747 31.700 0.015 0.000 0.705 131 R N 1.610 122.122 120.500 0.020 0.000 2.916 131 R HA -0.249 4.091 4.340 0.000 0.000 0.232 131 R C -0.303 176.005 176.300 0.013 0.000 0.833 131 R CA 0.748 56.857 56.100 0.016 0.000 0.566 131 R CB -1.695 28.610 30.300 0.009 0.000 1.058 131 R HN 0.575 nan 8.270 nan 0.000 0.498 132 N N 0.532 119.241 118.700 0.016 0.000 3.151 132 N HA 0.201 4.941 4.740 0.000 0.000 0.219 132 N C -1.365 174.155 175.510 0.017 0.000 1.434 132 N CA -0.388 52.671 53.050 0.015 0.000 0.767 132 N CB 0.876 39.370 38.487 0.012 0.000 1.564 132 N HN 0.234 nan 8.380 nan 0.000 0.612 133 I N -0.633 119.949 120.570 0.021 0.000 2.735 133 I HA 0.440 4.610 4.170 0.000 0.000 0.287 133 I C -2.224 173.911 176.117 0.030 0.000 1.452 133 I CA -1.293 60.022 61.300 0.025 0.000 1.061 133 I CB 0.940 38.952 38.000 0.020 0.000 1.383 133 I HN 0.032 nan 8.210 nan 0.000 0.425 134 P HA 0.195 nan 4.420 nan 0.000 0.298 134 P C -0.103 177.217 177.300 0.033 0.000 1.404 134 P CA 1.082 64.225 63.100 0.072 0.000 0.795 134 P CB 0.562 32.347 31.700 0.142 0.000 1.842 135 E N -2.200 118.033 120.200 0.056 0.000 2.759 135 E HA 0.262 4.612 4.350 0.000 0.000 0.220 135 E C -0.765 175.377 176.600 -0.762 0.000 0.974 135 E CA -0.078 56.156 56.400 -0.277 0.000 1.148 135 E CB 0.127 29.657 29.700 -0.282 0.000 1.059 135 E HN 0.305 nan 8.360 nan 0.000 0.493 136 F N 0.856 120.801 119.950 -0.007 0.000 2.872 136 F HA 0.392 4.919 4.527 0.000 0.000 0.363 136 F C 0.144 175.932 175.800 -0.021 0.000 1.357 136 F CA -0.567 57.428 58.000 -0.008 0.000 1.174 136 F CB 0.607 39.607 39.000 0.000 0.000 1.860 136 F HN -0.182 nan 8.300 nan 0.000 0.615 137 I N 2.443 123.031 120.570 0.030 0.000 2.556 137 I HA 0.169 4.339 4.170 0.000 0.000 0.284 137 I C 0.031 176.145 176.117 -0.006 0.000 1.114 137 I CA 0.580 61.879 61.300 -0.001 0.000 1.418 137 I CB 0.673 38.633 38.000 -0.068 0.000 1.394 137 I HN 0.480 nan 8.210 nan 0.000 0.552 138 E N 5.153 125.363 120.200 0.018 0.000 2.408 138 E HA 0.781 5.131 4.350 0.000 0.000 0.275 138 E C -1.330 175.286 176.600 0.027 0.000 0.935 138 E CA -0.730 55.686 56.400 0.028 0.000 0.775 138 E CB 2.953 32.725 29.700 0.119 0.000 1.277 138 E HN 0.276 nan 8.360 nan 0.000 0.455 139 V N -0.273 119.681 119.914 0.065 0.000 3.121 139 V HA 0.580 4.700 4.120 0.000 0.000 0.308 139 V C -1.349 174.869 176.094 0.208 0.000 1.492 139 V CA -0.897 61.465 62.300 0.103 0.000 1.034 139 V CB 2.373 34.235 31.823 0.065 0.000 1.066 139 V HN 0.906 nan 8.190 nan 0.000 0.472 140 D N -0.880 119.623 120.400 0.173 0.000 2.798 140 D HA 0.547 5.187 4.640 0.000 0.000 0.265 140 D C -2.313 174.049 176.300 0.103 0.000 1.223 140 D CA -0.056 54.039 54.000 0.159 0.000 0.743 140 D CB 2.293 43.163 40.800 0.117 0.000 1.276 140 D HN 0.587 nan 8.370 nan 0.000 0.421 141 V N 2.045 122.003 119.914 0.072 0.000 2.818 141 V HA 0.128 4.248 4.120 0.000 0.000 0.283 141 V C 1.019 177.129 176.094 0.027 0.000 1.366 141 V CA -0.255 62.075 62.300 0.051 0.000 0.934 141 V CB 1.678 33.540 31.823 0.066 0.000 1.100 141 V HN 0.700 nan 8.190 nan 0.000 0.447 142 S N 2.967 118.679 115.700 0.021 0.000 2.383 142 S HA -0.077 4.393 4.470 0.000 0.000 0.229 142 S C 1.377 175.982 174.600 0.009 0.000 1.030 142 S CA 1.130 59.336 58.200 0.010 0.000 1.002 142 S CB -0.081 63.126 63.200 0.010 0.000 0.829 142 S HN 1.212 nan 8.310 nan 0.000 0.467 143 G N 1.382 110.192 108.800 0.017 0.000 2.192 143 G HA2 0.309 4.269 3.960 0.000 0.000 0.258 143 G HA3 0.309 4.269 3.960 0.000 0.000 0.258 143 G C -0.196 174.713 174.900 0.014 0.000 1.185 143 G CA -0.014 45.097 45.100 0.018 0.000 0.976 143 G HN 0.481 nan 8.290 nan 0.000 0.446 144 L N 1.546 122.773 121.223 0.007 0.000 3.132 144 L HA 0.364 4.704 4.340 0.000 0.000 0.333 144 L C 0.450 177.320 176.870 0.001 0.000 1.293 144 L CA -0.072 54.767 54.840 -0.000 0.000 0.809 144 L CB 0.186 42.237 42.059 -0.013 0.000 1.244 144 L HN 0.672 nan 8.230 nan 0.000 0.586 145 E N -0.070 120.134 120.200 0.007 0.000 3.529 145 E HA 0.186 4.536 4.350 0.000 0.000 0.268 145 E C 1.248 177.854 176.600 0.011 0.000 1.217 145 E CA -0.502 55.902 56.400 0.006 0.000 1.787 145 E CB 0.533 30.235 29.700 0.004 0.000 2.123 145 E HN 0.108 nan 8.360 nan 0.000 0.855 146 I N 1.362 121.939 120.570 0.012 0.000 2.675 146 I HA -0.384 3.786 4.170 0.000 0.000 0.275 146 I C 1.254 177.381 176.117 0.017 0.000 1.088 146 I CA 1.908 63.216 61.300 0.013 0.000 1.484 146 I CB -0.478 37.530 38.000 0.014 0.000 1.153 146 I HN 0.720 nan 8.210 nan 0.000 0.477 147 G N -0.475 108.337 108.800 0.020 0.000 2.227 147 G HA2 -0.162 3.798 3.960 0.000 0.000 0.168 147 G HA3 -0.162 3.798 3.960 0.000 0.000 0.168 147 G C -0.053 174.869 174.900 0.038 0.000 1.006 147 G CA -0.138 44.977 45.100 0.024 0.000 0.684 147 G HN 0.334 nan 8.290 nan 0.000 0.489 148 D N 1.219 121.642 120.400 0.038 0.000 2.703 148 D HA 0.326 4.966 4.640 0.000 0.000 0.225 148 D C 0.331 176.675 176.300 0.074 0.000 1.119 148 D CA 1.562 55.596 54.000 0.056 0.000 0.845 148 D CB 0.812 41.638 40.800 0.042 0.000 1.182 148 D HN 0.283 nan 8.370 nan 0.000 0.493 149 S N 1.267 117.047 115.700 0.134 0.000 2.533 149 S HA 0.481 4.952 4.470 0.000 0.000 0.271 149 S C -0.380 174.397 174.600 0.294 0.000 1.143 149 S CA -0.801 57.492 58.200 0.155 0.000 0.891 149 S CB 1.613 64.912 63.200 0.165 0.000 1.105 149 S HN 0.255 nan 8.310 nan 0.000 0.468 150 L N 3.201 124.512 121.223 0.146 0.000 2.346 150 L HA 0.626 4.966 4.340 0.000 0.000 0.276 150 L C -0.979 175.977 176.870 0.143 0.000 1.006 150 L CA -0.683 54.330 54.840 0.288 0.000 0.817 150 L CB 1.528 43.692 42.059 0.177 0.000 1.272 150 L HN 0.733 nan 8.230 nan 0.000 0.421 151 H N 0.886 119.982 119.070 0.044 0.000 2.737 151 H HA 0.404 4.960 4.556 0.000 0.000 0.358 151 H C 0.634 175.964 175.328 0.003 0.000 1.187 151 H CA -0.581 55.483 56.048 0.027 0.000 1.221 151 H CB 1.375 31.150 29.762 0.021 0.000 1.799 151 H HN 0.624 nan 8.280 nan 0.000 0.568 152 A N 0.548 123.432 122.820 0.107 0.000 2.186 152 A HA -0.176 4.144 4.320 0.000 0.000 0.219 152 A C 1.928 179.534 177.584 0.037 0.000 1.159 152 A CA 1.712 53.764 52.037 0.025 0.000 0.680 152 A CB -1.104 17.890 19.000 -0.011 0.000 0.787 152 A HN 0.705 nan 8.150 nan 0.000 0.467 153 S N 0.803 116.549 115.700 0.077 0.000 2.365 153 S HA -0.154 4.316 4.470 0.000 0.000 0.194 153 S C 1.446 176.065 174.600 0.031 0.000 1.093 153 S CA 0.864 59.087 58.200 0.038 0.000 1.224 153 S CB -0.896 62.314 63.200 0.016 0.000 0.961 153 S HN 0.500 nan 8.310 nan 0.000 0.412 154 D N 2.150 122.573 120.400 0.039 0.000 2.345 154 D HA -0.206 4.434 4.640 0.000 0.000 0.190 154 D C 1.664 177.983 176.300 0.033 0.000 1.024 154 D CA 1.400 55.422 54.000 0.037 0.000 0.893 154 D CB -0.855 39.980 40.800 0.060 0.000 0.907 154 D HN 0.273 nan 8.370 nan 0.000 0.452 155 L N -0.336 120.909 121.223 0.037 0.000 3.799 155 L HA -0.373 3.967 4.340 0.000 0.000 0.053 155 L C 0.325 177.201 176.870 0.010 0.000 3.965 155 L CA 2.571 57.417 54.840 0.011 0.000 1.118 155 L CB -0.925 41.131 42.059 -0.005 0.000 3.270 155 L HN 0.407 nan 8.230 nan 0.000 0.734 156 K N -1.880 118.522 120.400 0.004 0.000 3.084 156 K HA 0.002 4.322 4.320 0.000 0.000 0.629 156 K C -1.329 175.269 176.600 -0.003 0.000 1.111 156 K CA 0.709 57.000 56.287 0.007 0.000 0.969 156 K CB -1.474 31.037 32.500 0.018 0.000 2.095 156 K HN 0.300 nan 8.250 nan 0.000 0.385 157 L N 3.909 125.128 121.223 -0.007 0.000 2.536 157 L HA 0.248 4.588 4.340 0.000 0.000 0.282 157 L C -1.049 175.819 176.870 -0.004 0.000 1.174 157 L CA -0.883 53.951 54.840 -0.010 0.000 0.989 157 L CB -0.619 41.433 42.059 -0.013 0.000 1.311 157 L HN 0.346 nan 8.230 nan 0.000 0.455 158 P HA 0.115 nan 4.420 nan 0.000 0.278 158 P C -1.861 175.442 177.300 0.005 0.000 1.270 158 P CA -0.854 62.250 63.100 0.006 0.000 0.800 158 P CB -0.144 31.564 31.700 0.013 0.000 1.142 159 P HA -0.258 nan 4.420 nan 0.000 0.245 159 P C 1.080 178.383 177.300 0.005 0.000 0.756 159 P CA 2.619 65.724 63.100 0.007 0.000 1.075 159 P CB -1.057 30.649 31.700 0.011 0.000 0.774 160 G N -0.849 107.954 108.800 0.006 0.000 3.455 160 G HA2 0.279 4.239 3.960 0.000 0.000 0.250 160 G HA3 0.279 4.239 3.960 0.000 0.000 0.250 160 G C -0.057 174.843 174.900 -0.000 0.000 1.071 160 G CA -0.354 44.749 45.100 0.004 0.000 1.812 160 G HN 0.248 nan 8.290 nan 0.000 0.643 161 V N 0.211 120.124 119.914 -0.002 0.000 3.014 161 V HA -0.041 4.079 4.120 0.000 0.000 0.277 161 V C 0.704 176.793 176.094 -0.008 0.000 1.455 161 V CA 0.860 63.157 62.300 -0.006 0.000 1.467 161 V CB 0.394 32.215 31.823 -0.005 0.000 0.913 161 V HN 0.597 nan 8.190 nan 0.000 0.529 162 E N 1.892 122.083 120.200 -0.014 0.000 2.269 162 E HA 0.069 4.419 4.350 0.000 0.000 0.219 162 E C -1.351 175.234 176.600 -0.025 0.000 1.139 162 E CA -0.455 55.935 56.400 -0.015 0.000 0.519 162 E CB -0.026 29.668 29.700 -0.010 0.000 0.932 162 E HN 0.580 nan 8.360 nan 0.000 0.439 163 L N 0.680 121.886 121.223 -0.028 0.000 2.654 163 L HA 0.256 4.596 4.340 0.000 0.000 0.271 163 L C 1.494 178.342 176.870 -0.036 0.000 1.169 163 L CA 0.710 55.526 54.840 -0.038 0.000 0.947 163 L CB 0.061 42.100 42.059 -0.034 0.000 1.232 163 L HN 0.353 nan 8.230 nan 0.000 0.486 164 A N 3.065 125.858 122.820 -0.045 0.000 2.430 164 A HA 0.487 4.807 4.320 0.000 0.000 0.243 164 A C 1.125 178.682 177.584 -0.045 0.000 1.254 164 A CA -0.005 52.011 52.037 -0.037 0.000 0.914 164 A CB 0.141 19.124 19.000 -0.030 0.000 0.998 164 A HN 0.519 nan 8.150 nan 0.000 0.515 165 V N -1.107 118.771 119.914 -0.061 0.000 5.271 165 V HA 0.371 4.491 4.120 0.000 0.000 0.171 165 V C 0.968 177.033 176.094 -0.048 0.000 1.167 165 V CA 0.563 62.824 62.300 -0.067 0.000 1.392 165 V CB 0.263 32.020 31.823 -0.110 0.000 2.159 165 V HN 0.321 nan 8.190 nan 0.000 0.354 166 S N 0.886 116.555 115.700 -0.051 0.000 2.600 166 S HA 0.492 4.962 4.470 0.000 0.000 0.300 166 S C -2.499 172.091 174.600 -0.017 0.000 1.087 166 S CA -1.437 56.746 58.200 -0.029 0.000 0.965 166 S CB 1.794 64.978 63.200 -0.025 0.000 1.089 166 S HN 0.464 nan 8.310 nan 0.000 0.496 167 P HA 0.118 nan 4.420 nan 0.000 0.286 167 P C 0.239 177.549 177.300 0.017 0.000 1.577 167 P CA 0.735 63.836 63.100 0.002 0.000 0.805 167 P CB -0.526 31.175 31.700 0.002 0.000 1.706 168 E N 0.291 120.507 120.200 0.027 0.000 5.096 168 E HA -0.172 4.178 4.350 0.000 0.000 0.472 168 E C -0.231 176.419 176.600 0.084 0.000 2.461 168 E CA 0.486 56.933 56.400 0.078 0.000 2.692 168 E CB -1.224 28.524 29.700 0.081 0.000 0.749 168 E HN 0.021 nan 8.360 nan 0.000 0.525 169 E N -0.231 120.058 120.200 0.150 0.000 4.209 169 E HA -0.177 4.173 4.350 0.000 0.000 0.398 169 E C -1.206 175.407 176.600 0.021 0.000 0.551 169 E CA 2.134 58.596 56.400 0.103 0.000 1.443 169 E CB -1.422 28.294 29.700 0.027 0.000 1.896 169 E HN 0.958 nan 8.360 nan 0.000 0.371 170 T N -1.436 113.076 114.554 -0.070 0.000 0.541 170 T HA -0.099 4.251 4.350 0.000 0.000 0.774 170 T C 0.386 174.985 174.700 -0.168 0.000 0.992 170 T CA 0.365 62.176 62.100 -0.481 0.000 4.077 170 T CB -1.023 67.379 68.868 -0.778 0.000 2.303 170 T HN 0.663 nan 8.240 nan 0.000 0.398 171 I N 0.057 120.564 120.570 -0.105 0.000 2.810 171 I HA 0.778 4.948 4.170 0.000 0.000 0.262 171 I C 0.804 176.979 176.117 0.097 0.000 1.131 171 I CA 1.909 63.214 61.300 0.008 0.000 1.453 171 I CB -0.151 37.901 38.000 0.087 0.000 1.161 171 I HN 1.358 nan 8.210 nan 0.000 0.444 172 A N -0.152 122.701 122.820 0.056 0.000 2.457 172 A HA 0.924 5.244 4.320 0.000 0.000 0.305 172 A C -1.401 176.187 177.584 0.005 0.000 1.110 172 A CA -0.226 51.853 52.037 0.070 0.000 0.616 172 A CB -0.100 18.984 19.000 0.140 0.000 1.371 172 A HN 1.086 nan 8.150 nan 0.000 0.525 173 A N -1.464 121.360 122.820 0.006 0.000 2.540 173 A HA 0.709 5.029 4.320 0.000 0.000 0.291 173 A C -0.950 176.631 177.584 -0.005 0.000 1.083 173 A CA 0.176 52.214 52.037 0.002 0.000 0.650 173 A CB 0.239 19.240 19.000 0.001 0.000 1.292 173 A HN 2.260 nan 8.150 nan 0.000 0.435 174 V N -0.516 119.399 119.914 0.002 0.000 2.348 174 V HA 0.668 4.788 4.120 0.000 0.000 0.270 174 V C 0.032 176.124 176.094 -0.002 0.000 1.037 174 V CA -0.602 61.696 62.300 -0.004 0.000 0.872 174 V CB 0.438 32.261 31.823 0.000 0.000 1.002 174 V HN 1.441 nan 8.190 nan 0.000 0.464 175 V N 7.769 127.679 119.914 -0.008 0.000 2.427 175 V HA 0.602 4.722 4.120 0.000 0.000 0.286 175 V C -2.104 173.986 176.094 -0.006 0.000 1.034 175 V CA -2.236 60.059 62.300 -0.007 0.000 0.893 175 V CB 2.131 33.947 31.823 -0.011 0.000 0.982 175 V HN 0.928 nan 8.190 nan 0.000 0.452 176 P HA 0.250 nan 4.420 nan 0.000 0.274 176 P C -2.320 174.977 177.300 -0.005 0.000 1.291 176 P CA -1.356 61.742 63.100 -0.003 0.000 0.815 176 P CB 0.871 32.570 31.700 -0.001 0.000 0.897 177 P HA -0.034 nan 4.420 nan 0.000 0.222 177 P C 0.115 177.412 177.300 -0.004 0.000 1.153 177 P CA 1.255 64.351 63.100 -0.006 0.000 0.798 177 P CB 0.685 32.382 31.700 -0.006 0.000 0.796 178 E N 0.093 120.291 120.200 -0.004 0.000 2.956 178 E HA 0.176 4.526 4.350 0.000 0.000 0.353 178 E C -1.057 175.542 176.600 -0.002 0.000 1.131 178 E CA -0.411 55.988 56.400 -0.003 0.000 0.851 178 E CB 0.154 29.853 29.700 -0.002 0.000 1.500 178 E HN -0.037 nan 8.360 nan 0.000 0.384 179 D N -0.432 119.968 120.400 -0.001 0.000 4.808 179 D HA -0.233 4.407 4.640 0.000 0.000 0.304 179 D C 0.133 176.433 176.300 0.000 0.000 2.360 179 D CA 1.161 55.161 54.000 -0.000 0.000 1.222 179 D CB -0.012 40.788 40.800 0.000 0.000 1.085 179 D HN 0.193 nan 8.370 nan 0.000 1.266 180 V N 0.000 119.915 119.914 0.001 0.000 2.409 180 V HA 0.000 4.120 4.120 0.000 0.000 0.244 180 V CA 0.000 62.301 62.300 0.002 0.000 1.235 180 V CB 0.000 31.823 31.823 0.001 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556