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 2wdj_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 AVVPPED 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 0.000 175.875 175.900 -0.042 0.000 1.272 3 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 3 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 4 R N 1.371 121.951 120.500 0.133 0.000 2.531 4 R HA 0.653 4.993 4.340 -0.000 0.000 0.273 4 R C -1.106 175.224 176.300 0.049 0.000 1.070 4 R CA -0.669 55.465 56.100 0.057 0.000 1.112 4 R CB 0.734 31.056 30.300 0.038 0.000 1.049 4 R HN 0.790 nan 8.270 nan 0.000 0.508 5 L N 2.293 123.531 121.223 0.026 0.000 2.753 5 L HA 0.213 4.553 4.340 -0.000 0.000 0.259 5 L C -0.793 176.103 176.870 0.044 0.000 0.958 5 L CA -0.665 54.200 54.840 0.043 0.000 0.955 5 L CB 1.274 43.349 42.059 0.026 0.000 1.317 5 L HN 0.392 nan 8.230 nan 0.000 0.436 6 K N 3.550 123.994 120.400 0.073 0.000 2.978 6 K HA 0.210 4.530 4.320 -0.000 0.000 0.261 6 K C 0.600 177.261 176.600 0.103 0.000 1.181 6 K CA 0.115 56.434 56.287 0.053 0.000 1.164 6 K CB -0.123 32.437 32.500 0.101 0.000 1.331 6 K HN 0.484 nan 8.250 nan 0.000 0.266 7 A N 1.963 124.816 122.820 0.056 0.000 2.535 7 A HA 0.062 4.382 4.320 -0.000 0.000 0.290 7 A C -0.276 177.290 177.584 -0.030 0.000 1.270 7 A CA -0.194 51.870 52.037 0.045 0.000 0.937 7 A CB -0.546 18.480 19.000 0.045 0.000 1.096 7 A HN 0.347 nan 8.150 nan 0.000 0.534 8 Y N 0.788 120.825 120.300 -0.439 0.000 2.360 8 Y HA 0.129 4.679 4.550 -0.000 0.000 0.433 8 Y C 0.384 176.153 175.900 -0.218 0.000 1.305 8 Y CA 0.477 58.323 58.100 -0.424 0.000 1.980 8 Y CB -0.003 38.026 38.460 -0.718 0.000 1.700 8 Y HN 0.574 nan 8.280 nan 0.000 0.700 9 Y N 0.671 120.931 120.300 -0.067 0.000 2.345 9 Y HA 0.352 4.902 4.550 -0.000 0.000 0.331 9 Y C 0.012 176.052 175.900 0.234 0.000 0.959 9 Y CA -1.202 56.927 58.100 0.047 0.000 1.204 9 Y CB 0.877 39.370 38.460 0.055 0.000 1.135 9 Y HN 0.236 nan 8.280 nan 0.000 0.477 10 R N 3.520 124.172 120.500 0.253 0.000 2.204 10 R HA 0.139 4.479 4.340 -0.000 0.000 0.341 10 R C 0.178 176.555 176.300 0.128 0.000 1.035 10 R CA -0.177 56.120 56.100 0.330 0.000 0.887 10 R CB 0.781 31.297 30.300 0.361 0.000 1.114 10 R HN 0.749 nan 8.270 nan 0.000 0.473 11 E N 2.096 122.380 120.200 0.139 0.000 2.047 11 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 11 E C 0.753 177.387 176.600 0.058 0.000 0.987 11 E CA 1.008 57.465 56.400 0.094 0.000 0.799 11 E CB 0.256 30.018 29.700 0.104 0.000 0.752 11 E HN 0.803 nan 8.360 nan 0.000 0.449 12 G N 0.589 109.418 108.800 0.049 0.000 2.481 12 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.234 12 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.234 12 G C -0.337 174.567 174.900 0.006 0.000 2.038 12 G CA -0.548 44.566 45.100 0.023 0.000 0.899 12 G HN -0.057 nan 8.290 nan 0.000 0.543 13 E N 0.330 120.523 120.200 -0.012 0.000 4.145 13 E HA 0.356 4.706 4.350 -0.000 0.000 0.483 13 E C 0.385 176.960 176.600 -0.041 0.000 0.739 13 E CA -0.218 56.166 56.400 -0.027 0.000 2.968 13 E CB 0.276 29.950 29.700 -0.043 0.000 2.129 13 E HN 0.285 nan 8.360 nan 0.000 0.614 14 K N 1.815 122.182 120.400 -0.056 0.000 2.231 14 K HA 0.196 4.516 4.320 -0.000 0.000 0.275 14 K C -2.042 174.513 176.600 -0.075 0.000 1.105 14 K CA -1.227 55.027 56.287 -0.056 0.000 0.931 14 K CB 0.724 33.193 32.500 -0.051 0.000 1.296 14 K HN 0.044 nan 8.250 nan 0.000 0.446 15 P HA -0.226 nan 4.420 nan 0.000 0.227 15 P C 0.353 177.610 177.300 -0.072 0.000 1.145 15 P CA 1.153 64.211 63.100 -0.070 0.000 0.769 15 P CB 0.234 31.909 31.700 -0.041 0.000 0.769 16 S N -2.105 113.557 115.700 -0.064 0.000 2.470 16 S HA 0.203 4.673 4.470 -0.000 0.000 0.222 16 S C 1.882 176.444 174.600 -0.064 0.000 1.024 16 S CA 0.455 58.620 58.200 -0.058 0.000 0.931 16 S CB -0.591 62.582 63.200 -0.046 0.000 0.791 16 S HN 0.094 nan 8.310 nan 0.000 0.513 17 A N 1.554 124.331 122.820 -0.072 0.000 2.044 17 A HA 0.456 4.776 4.320 -0.000 0.000 0.213 17 A C 2.066 179.589 177.584 -0.102 0.000 1.169 17 A CA 0.113 52.105 52.037 -0.074 0.000 0.724 17 A CB -0.481 18.480 19.000 -0.064 0.000 0.840 17 A HN 0.428 nan 8.150 nan 0.000 0.463 18 L N -0.495 120.645 121.223 -0.139 0.000 1.976 18 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 18 L C 2.738 179.514 176.870 -0.157 0.000 1.071 18 L CA 1.689 56.408 54.840 -0.202 0.000 0.746 18 L CB -0.731 41.151 42.059 -0.295 0.000 0.890 18 L HN 0.367 nan 8.230 nan 0.000 0.432 19 R N -0.356 120.065 120.500 -0.131 0.000 2.154 19 R HA -0.197 4.143 4.340 -0.000 0.000 0.248 19 R C 2.299 178.552 176.300 -0.078 0.000 1.155 19 R CA 1.206 57.245 56.100 -0.100 0.000 0.979 19 R CB -0.406 29.845 30.300 -0.083 0.000 0.869 19 R HN 0.406 nan 8.270 nan 0.000 0.452 20 R N 0.542 120.998 120.500 -0.074 0.000 2.234 20 R HA -0.121 4.219 4.340 -0.000 0.000 0.209 20 R C 2.431 178.699 176.300 -0.054 0.000 1.077 20 R CA 1.388 57.454 56.100 -0.057 0.000 0.866 20 R CB -0.833 29.435 30.300 -0.053 0.000 0.764 20 R HN 0.242 nan 8.270 nan 0.000 0.459 21 A N 0.305 123.090 122.820 -0.057 0.000 1.903 21 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 21 A C 1.017 178.570 177.584 -0.051 0.000 1.191 21 A CA 1.872 53.879 52.037 -0.049 0.000 0.638 21 A CB -0.610 18.358 19.000 -0.053 0.000 0.823 21 A HN 0.692 nan 8.150 nan 0.000 0.451 22 G N -1.843 106.912 108.800 -0.076 0.000 2.414 22 G HA2 0.457 4.417 3.960 -0.000 0.000 0.213 22 G HA3 0.457 4.417 3.960 -0.000 0.000 0.213 22 G C -1.347 173.492 174.900 -0.103 0.000 1.444 22 G CA -0.364 44.693 45.100 -0.071 0.000 1.076 22 G HN 0.379 nan 8.290 nan 0.000 0.638 23 K N 1.222 121.551 120.400 -0.117 0.000 2.707 23 K HA 0.169 4.489 4.320 -0.000 0.000 0.275 23 K C -0.941 175.568 176.600 -0.151 0.000 1.060 23 K CA -0.716 55.486 56.287 -0.142 0.000 0.969 23 K CB 1.138 33.420 32.500 -0.363 0.000 1.379 23 K HN 0.841 nan 8.250 nan 0.000 0.409 24 L N 4.142 125.291 121.223 -0.124 0.000 2.923 24 L HA 0.305 4.645 4.340 -0.000 0.000 0.231 24 L C -2.085 174.640 176.870 -0.241 0.000 1.300 24 L CA -1.494 53.211 54.840 -0.226 0.000 1.184 24 L CB 0.384 42.210 42.059 -0.388 0.000 1.511 24 L HN 0.275 nan 8.230 nan 0.000 0.448 25 P HA -0.119 nan 4.420 nan 0.000 0.262 25 P C -0.214 176.832 177.300 -0.424 0.000 1.126 25 P CA 0.728 63.741 63.100 -0.145 0.000 0.755 25 P CB 0.277 31.943 31.700 -0.058 0.000 0.716 26 G N 1.194 109.781 108.800 -0.356 0.000 2.690 26 G HA2 0.566 4.526 3.960 -0.000 0.000 0.293 26 G HA3 0.566 4.526 3.960 -0.000 0.000 0.293 26 G C -1.827 172.952 174.900 -0.202 0.000 1.399 26 G CA -0.506 44.215 45.100 -0.633 0.000 0.890 26 G HN 0.534 nan 8.290 nan 0.000 0.485 27 V N 1.869 121.706 119.914 -0.129 0.000 2.789 27 V HA 0.832 4.952 4.120 -0.000 0.000 0.311 27 V C -0.232 175.875 176.094 0.023 0.000 1.073 27 V CA -1.036 61.289 62.300 0.042 0.000 0.921 27 V CB 1.805 33.724 31.823 0.159 0.000 1.009 27 V HN 0.962 nan 8.190 nan 0.000 0.426 28 M N 6.768 126.402 119.600 0.057 0.000 2.436 28 M HA 0.841 5.321 4.480 -0.000 0.000 0.331 28 M C -1.191 175.165 176.300 0.093 0.000 1.135 28 M CA -0.462 54.852 55.300 0.025 0.000 0.987 28 M CB 1.832 34.480 32.600 0.080 0.000 1.687 28 M HN 0.751 nan 8.290 nan 0.000 0.445 29 Y N -0.455 119.928 120.300 0.138 0.000 2.725 29 Y HA 0.839 5.389 4.550 -0.000 0.000 0.333 29 Y C -1.368 174.678 175.900 0.244 0.000 1.242 29 Y CA -1.218 56.948 58.100 0.109 0.000 1.059 29 Y CB 0.929 39.407 38.460 0.029 0.000 1.306 29 Y HN 1.019 nan 8.280 nan 0.000 0.454 30 N N -0.555 118.472 118.700 0.545 0.000 3.505 30 N HA 0.150 4.890 4.740 -0.000 0.000 0.349 30 N C -0.419 175.343 175.510 0.420 0.000 1.491 30 N CA -0.849 52.605 53.050 0.674 0.000 0.859 30 N CB 0.626 39.360 38.487 0.412 0.000 2.068 30 N HN 0.780 nan 8.380 nan 0.000 0.500 31 R N -0.315 120.438 120.500 0.422 0.000 2.417 31 R HA -0.105 4.235 4.340 -0.000 0.000 0.220 31 R C -0.031 176.604 176.300 0.557 0.000 1.128 31 R CA 1.814 58.170 56.100 0.427 0.000 1.048 31 R CB -0.599 29.959 30.300 0.430 0.000 0.835 31 R HN 0.667 nan 8.270 nan 0.000 0.483 32 H N -4.408 114.747 119.070 0.141 0.000 3.951 32 H HA 0.057 4.613 4.556 -0.000 0.000 0.280 32 H C -1.204 174.187 175.328 0.106 0.000 1.039 32 H CA -0.566 55.542 56.048 0.100 0.000 1.125 32 H CB -1.285 28.521 29.762 0.073 0.000 3.611 32 H HN -0.020 nan 8.280 nan 0.000 0.772 33 L N 1.861 123.120 121.223 0.060 0.000 2.362 33 L HA 0.696 5.036 4.340 -0.000 0.000 0.271 33 L C -0.984 175.965 176.870 0.132 0.000 1.002 33 L CA -0.503 54.373 54.840 0.060 0.000 0.818 33 L CB 2.278 44.339 42.059 0.003 0.000 1.298 33 L HN 0.328 nan 8.230 nan 0.000 0.420 34 N N 2.786 121.547 118.700 0.102 0.000 2.581 34 N HA 0.479 5.219 4.740 -0.000 0.000 0.279 34 N C -1.678 173.870 175.510 0.064 0.000 1.124 34 N CA -0.448 52.669 53.050 0.113 0.000 0.833 34 N CB 0.848 39.386 38.487 0.084 0.000 1.338 34 N HN 0.389 nan 8.380 nan 0.000 0.533 35 R N 2.488 123.020 120.500 0.053 0.000 2.473 35 R HA 0.220 4.560 4.340 -0.000 0.000 0.303 35 R C -0.743 175.530 176.300 -0.045 0.000 1.002 35 R CA -0.628 55.453 56.100 -0.030 0.000 0.884 35 R CB 1.047 31.301 30.300 -0.077 0.000 1.173 35 R HN 0.512 nan 8.270 nan 0.000 0.464 36 K N 3.607 123.971 120.400 -0.061 0.000 2.079 36 K HA 0.067 4.387 4.320 -0.000 0.000 0.255 36 K C 0.583 177.137 176.600 -0.076 0.000 1.114 36 K CA -0.104 56.168 56.287 -0.025 0.000 1.056 36 K CB -0.124 32.372 32.500 -0.007 0.000 1.176 36 K HN 0.413 nan 8.250 nan 0.000 0.353 37 V N 1.320 121.214 119.914 -0.033 0.000 3.547 37 V HA 0.729 4.849 4.120 -0.000 0.000 0.289 37 V C -0.939 175.242 176.094 0.146 0.000 1.226 37 V CA -0.759 61.526 62.300 -0.024 0.000 0.966 37 V CB 0.995 32.800 31.823 -0.030 0.000 1.255 37 V HN 0.634 nan 8.190 nan 0.000 0.466 38 Y N -0.866 119.454 120.300 0.033 0.000 2.288 38 Y HA 0.631 5.181 4.550 -0.000 0.000 0.319 38 Y C -0.817 175.140 175.900 0.095 0.000 1.349 38 Y CA -0.689 57.416 58.100 0.008 0.000 1.287 38 Y CB -0.130 38.316 38.460 -0.024 0.000 1.296 38 Y HN 0.997 nan 8.280 nan 0.000 0.431 39 V N 0.227 120.299 119.914 0.264 0.000 4.410 39 V HA 0.632 4.752 4.120 -0.000 0.000 0.268 39 V C -0.498 175.782 176.094 0.309 0.000 1.081 39 V CA 0.502 62.970 62.300 0.279 0.000 0.733 39 V CB 1.346 33.429 31.823 0.432 0.000 1.170 39 V HN 0.986 nan 8.190 nan 0.000 0.374 40 D N -1.637 118.924 120.400 0.269 0.000 2.819 40 D HA 0.369 5.009 4.640 -0.000 0.000 0.232 40 D C 0.585 176.988 176.300 0.171 0.000 1.160 40 D CA -0.522 53.595 54.000 0.194 0.000 0.858 40 D CB 2.141 43.048 40.800 0.179 0.000 1.610 40 D HN 0.571 nan 8.370 nan 0.000 0.481 41 L N 2.043 123.317 121.223 0.084 0.000 2.018 41 L HA -0.214 4.126 4.340 -0.000 0.000 0.246 41 L C 2.599 179.542 176.870 0.121 0.000 1.073 41 L CA 1.171 56.049 54.840 0.063 0.000 0.893 41 L CB -1.150 40.920 42.059 0.019 0.000 0.926 41 L HN 0.437 nan 8.230 nan 0.000 0.426 42 V N -0.134 119.831 119.914 0.086 0.000 2.319 42 V HA -0.417 3.703 4.120 -0.000 0.000 0.264 42 V C 2.276 178.439 176.094 0.114 0.000 1.107 42 V CA 2.762 65.115 62.300 0.088 0.000 1.101 42 V CB -0.423 31.437 31.823 0.063 0.000 0.704 42 V HN 0.645 nan 8.190 nan 0.000 0.454 43 E N -0.731 119.547 120.200 0.130 0.000 2.086 43 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 43 E C 1.782 178.477 176.600 0.158 0.000 0.975 43 E CA 1.265 57.739 56.400 0.124 0.000 0.813 43 E CB -0.471 29.298 29.700 0.114 0.000 0.768 43 E HN 0.762 nan 8.360 nan 0.000 0.457 44 F N 2.246 122.234 119.950 0.064 0.000 2.115 44 F HA -0.322 4.205 4.527 -0.000 0.000 0.300 44 F C 1.908 177.776 175.800 0.113 0.000 1.092 44 F CA 1.896 59.936 58.000 0.067 0.000 1.245 44 F CB -0.184 38.824 39.000 0.013 0.000 0.995 44 F HN 0.017 nan 8.300 nan 0.000 0.481 45 D N 0.203 120.844 120.400 0.401 0.000 2.092 45 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 45 D C 2.067 178.464 176.300 0.161 0.000 0.994 45 D CA 1.771 55.967 54.000 0.328 0.000 0.828 45 D CB -0.157 40.775 40.800 0.219 0.000 0.963 45 D HN 0.368 nan 8.370 nan 0.000 0.450 46 K N 0.242 120.695 120.400 0.088 0.000 1.977 46 K HA -0.158 4.162 4.320 -0.000 0.000 0.218 46 K C 2.211 178.777 176.600 -0.057 0.000 1.051 46 K CA 1.543 57.841 56.287 0.018 0.000 0.953 46 K CB -0.935 31.576 32.500 0.018 0.000 0.727 46 K HN 0.082 nan 8.250 nan 0.000 0.445 47 V N 1.617 121.473 119.914 -0.096 0.000 2.282 47 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 47 V C 1.819 177.765 176.094 -0.248 0.000 1.057 47 V CA 1.650 63.813 62.300 -0.227 0.000 1.032 47 V CB -0.420 31.299 31.823 -0.174 0.000 0.645 47 V HN 0.377 nan 8.190 nan 0.000 0.447 48 F N 0.750 120.441 119.950 -0.431 0.000 1.982 48 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 48 F C 2.611 178.295 175.800 -0.193 0.000 1.290 48 F CA 1.975 59.739 58.000 -0.393 0.000 1.182 48 F CB -0.480 38.320 39.000 -0.334 0.000 0.951 48 F HN 0.098 nan 8.300 nan 0.000 0.513 49 R N 0.070 120.419 120.500 -0.252 0.000 2.409 49 R HA -0.416 3.924 4.340 -0.000 0.000 0.215 49 R C 2.034 178.174 176.300 -0.267 0.000 0.981 49 R CA 3.055 58.968 56.100 -0.312 0.000 0.691 49 R CB -0.994 29.240 30.300 -0.111 0.000 0.897 49 R HN 0.633 nan 8.270 nan 0.000 0.353 50 Q N -1.328 118.357 119.800 -0.191 0.000 2.016 50 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 50 Q C 2.231 178.185 176.000 -0.077 0.000 0.978 50 Q CA 1.549 57.282 55.803 -0.116 0.000 0.833 50 Q CB -0.130 28.536 28.738 -0.119 0.000 0.895 50 Q HN 0.570 nan 8.270 nan 0.000 0.427 51 A N 1.105 123.843 122.820 -0.136 0.000 1.824 51 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 51 A C 0.911 178.457 177.584 -0.063 0.000 1.209 51 A CA 0.793 52.851 52.037 0.035 0.000 0.614 51 A CB -0.759 18.270 19.000 0.048 0.000 0.852 51 A HN 0.323 nan 8.150 nan 0.000 0.447 52 S N 0.677 116.313 115.700 -0.108 0.000 4.401 52 S HA -0.113 4.357 4.470 -0.000 0.000 0.266 52 S C 0.435 174.950 174.600 -0.141 0.000 0.728 52 S CA 0.579 58.635 58.200 -0.240 0.000 1.273 52 S CB -1.422 61.267 63.200 -0.851 0.000 2.142 52 S HN 1.627 nan 8.310 nan 0.000 0.362 53 I N 0.641 121.211 120.570 -0.000 0.000 3.775 53 I HA -0.317 3.853 4.170 -0.000 0.000 0.126 53 I C 0.414 176.220 176.117 -0.518 0.000 1.037 53 I CA 1.507 62.702 61.300 -0.175 0.000 2.738 53 I CB -2.328 35.535 38.000 -0.229 0.000 1.374 53 I HN 0.935 nan 8.210 nan 0.000 0.342 54 H N -0.471 118.571 119.070 -0.045 0.000 1.868 54 H HA 0.179 4.735 4.556 -0.000 0.000 0.128 54 H C 1.040 176.350 175.328 -0.029 0.000 1.004 54 H CA 0.724 56.703 56.048 -0.114 0.000 0.631 54 H CB 0.154 29.722 29.762 -0.324 0.000 0.500 54 H HN 0.615 nan 8.280 nan 0.000 0.286 55 H N 0.551 119.748 119.070 0.211 0.000 3.542 55 H HA 0.678 5.234 4.556 -0.000 0.000 0.159 55 H C 0.135 175.537 175.328 0.124 0.000 1.583 55 H CA -0.288 55.851 56.048 0.152 0.000 1.628 55 H CB 0.429 30.314 29.762 0.205 0.000 0.792 55 H HN -0.085 nan 8.280 nan 0.000 0.810 56 V N 0.153 120.240 119.914 0.288 0.000 3.204 56 V HA 0.334 4.454 4.120 -0.000 0.000 0.298 56 V C -0.381 175.804 176.094 0.153 0.000 1.328 56 V CA -0.685 61.707 62.300 0.153 0.000 1.035 56 V CB 3.010 34.864 31.823 0.053 0.000 1.095 56 V HN 0.415 nan 8.190 nan 0.000 0.442 57 I N 0.780 121.382 120.570 0.053 0.000 3.206 57 I HA 0.792 4.962 4.170 -0.000 0.000 0.313 57 I C -1.236 174.820 176.117 -0.103 0.000 1.103 57 I CA -1.097 60.211 61.300 0.013 0.000 0.985 57 I CB 2.477 40.456 38.000 -0.035 0.000 1.240 57 I HN 0.306 nan 8.210 nan 0.000 0.464 58 V N 3.163 123.015 119.914 -0.104 0.000 3.049 58 V HA 0.494 4.614 4.120 -0.000 0.000 0.309 58 V C -0.981 175.042 176.094 -0.118 0.000 1.148 58 V CA -0.626 61.599 62.300 -0.125 0.000 0.990 58 V CB 2.690 34.461 31.823 -0.087 0.000 1.039 58 V HN 0.391 nan 8.190 nan 0.000 0.430 59 L N 2.098 123.249 121.223 -0.120 0.000 2.376 59 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 59 L C -0.245 176.589 176.870 -0.059 0.000 0.987 59 L CA -0.530 54.260 54.840 -0.085 0.000 0.828 59 L CB 1.966 43.967 42.059 -0.097 0.000 1.249 59 L HN 0.605 nan 8.230 nan 0.000 0.409 60 E N 4.588 124.757 120.200 -0.052 0.000 1.996 60 E HA 0.321 4.671 4.350 -0.000 0.000 0.280 60 E C -0.557 175.992 176.600 -0.085 0.000 1.092 60 E CA -0.317 56.046 56.400 -0.063 0.000 0.862 60 E CB 0.877 30.541 29.700 -0.060 0.000 1.066 60 E HN 0.433 nan 8.360 nan 0.000 0.396 61 L N 4.745 125.924 121.223 -0.073 0.000 2.464 61 L HA 0.102 4.442 4.340 -0.000 0.000 0.264 61 L C -0.849 175.914 176.870 -0.178 0.000 1.199 61 L CA -1.447 53.340 54.840 -0.088 0.000 0.818 61 L CB 0.067 42.123 42.059 -0.006 0.000 1.102 61 L HN 0.367 nan 8.230 nan 0.000 0.473 62 P HA -0.140 nan 4.420 nan 0.000 0.228 62 P C 0.026 177.194 177.300 -0.220 0.000 1.151 62 P CA 1.063 63.993 63.100 -0.283 0.000 0.770 62 P CB 0.170 31.674 31.700 -0.327 0.000 0.786 63 D N -0.214 120.051 120.400 -0.226 0.000 2.894 63 D HA 0.193 4.833 4.640 -0.000 0.000 0.248 63 D C 1.675 177.899 176.300 -0.125 0.000 1.291 63 D CA 0.204 54.091 54.000 -0.189 0.000 0.840 63 D CB 0.004 40.656 40.800 -0.247 0.000 1.044 63 D HN 0.104 nan 8.370 nan 0.000 0.484 64 G N 2.560 111.291 108.800 -0.114 0.000 4.637 64 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.359 64 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.359 64 G C 0.470 175.328 174.900 -0.070 0.000 1.577 64 G CA 0.793 45.842 45.100 -0.085 0.000 1.463 64 G HN 0.571 nan 8.290 nan 0.000 0.849 65 Q N 0.954 120.718 119.800 -0.059 0.000 3.405 65 Q HA 0.220 4.560 4.340 -0.000 0.000 0.402 65 Q C -0.030 175.945 176.000 -0.041 0.000 1.085 65 Q CA 0.856 56.634 55.803 -0.043 0.000 1.182 65 Q CB -0.229 28.491 28.738 -0.030 0.000 1.168 65 Q HN 0.503 nan 8.270 nan 0.000 0.513 66 S N 2.238 117.913 115.700 -0.042 0.000 2.713 66 S HA 0.767 5.237 4.470 -0.000 0.000 0.283 66 S C -0.435 174.134 174.600 -0.051 0.000 1.161 66 S CA -0.793 57.378 58.200 -0.049 0.000 0.999 66 S CB 0.787 63.956 63.200 -0.052 0.000 1.039 66 S HN 0.457 nan 8.310 nan 0.000 0.548 67 L N 1.781 122.962 121.223 -0.069 0.000 2.434 67 L HA 0.487 4.827 4.340 -0.000 0.000 0.260 67 L C -2.596 174.208 176.870 -0.110 0.000 0.983 67 L CA -1.636 53.156 54.840 -0.080 0.000 0.820 67 L CB 1.818 43.830 42.059 -0.079 0.000 1.361 67 L HN 0.354 nan 8.230 nan 0.000 0.410 68 P HA 0.164 nan 4.420 nan 0.000 0.256 68 P C -0.698 176.516 177.300 -0.143 0.000 1.689 68 P CA -0.241 62.792 63.100 -0.112 0.000 1.124 68 P CB 0.156 31.799 31.700 -0.095 0.000 1.766 69 T N 1.387 115.819 114.554 -0.204 0.000 2.943 69 T HA 0.714 5.064 4.350 -0.000 0.000 0.284 69 T C -0.298 174.304 174.700 -0.163 0.000 1.015 69 T CA -0.915 61.006 62.100 -0.299 0.000 1.042 69 T CB 1.472 69.884 68.868 -0.761 0.000 1.055 69 T HN 0.191 nan 8.240 nan 0.000 0.500 70 L N 1.885 123.103 121.223 -0.009 0.000 2.526 70 L HA 0.428 4.768 4.340 -0.000 0.000 0.263 70 L C -0.467 176.660 176.870 0.428 0.000 0.943 70 L CA -1.390 53.555 54.840 0.174 0.000 0.859 70 L CB 2.561 44.701 42.059 0.135 0.000 1.313 70 L HN 0.769 nan 8.230 nan 0.000 0.406 71 V N 0.766 120.940 119.914 0.434 0.000 2.715 71 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 71 V C 0.588 176.801 176.094 0.197 0.000 1.054 71 V CA -0.330 62.183 62.300 0.355 0.000 1.077 71 V CB 1.325 33.372 31.823 0.372 0.000 0.972 71 V HN 0.868 nan 8.190 nan 0.000 0.484 72 R N 1.323 121.877 120.500 0.089 0.000 2.493 72 R HA 0.295 4.635 4.340 -0.000 0.000 0.177 72 R C 0.328 176.640 176.300 0.021 0.000 0.861 72 R CA 0.223 56.362 56.100 0.064 0.000 1.083 72 R CB 0.605 30.931 30.300 0.043 0.000 1.328 72 R HN 0.913 nan 8.270 nan 0.000 0.615 73 Q N 0.605 120.398 119.800 -0.012 0.000 2.359 73 Q HA 0.455 4.795 4.340 -0.000 0.000 0.274 73 Q C -1.734 174.242 176.000 -0.040 0.000 1.074 73 Q CA -0.499 55.302 55.803 -0.004 0.000 0.810 73 Q CB 2.799 31.550 28.738 0.022 0.000 1.342 73 Q HN -0.071 nan 8.270 nan 0.000 0.427 74 V N 3.028 122.934 119.914 -0.013 0.000 2.516 74 V HA 0.305 4.425 4.120 -0.000 0.000 0.271 74 V C -0.477 175.611 176.094 -0.011 0.000 0.992 74 V CA -1.154 61.123 62.300 -0.039 0.000 0.857 74 V CB 0.882 32.711 31.823 0.009 0.000 1.047 74 V HN 0.740 nan 8.190 nan 0.000 0.455 75 N N 3.045 121.739 118.700 -0.010 0.000 2.307 75 N HA 0.508 5.248 4.740 -0.000 0.000 0.230 75 N C -0.570 174.927 175.510 -0.021 0.000 1.297 75 N CA 0.247 53.285 53.050 -0.020 0.000 0.884 75 N CB 0.935 39.395 38.487 -0.044 0.000 1.115 75 N HN 0.547 nan 8.380 nan 0.000 0.436 76 L N 0.065 121.276 121.223 -0.020 0.000 2.422 76 L HA 0.220 4.559 4.340 -0.000 0.000 0.264 76 L C 0.158 177.016 176.870 -0.020 0.000 0.984 76 L CA -0.660 54.171 54.840 -0.015 0.000 0.819 76 L CB 2.068 44.127 42.059 0.000 0.000 1.330 76 L HN 0.387 nan 8.230 nan 0.000 0.410 77 D N 3.118 123.506 120.400 -0.020 0.000 2.767 77 D HA -0.007 4.633 4.640 -0.000 0.000 0.231 77 D C 0.922 177.214 176.300 -0.014 0.000 1.105 77 D CA -0.044 53.944 54.000 -0.021 0.000 1.024 77 D CB 0.483 41.269 40.800 -0.023 0.000 1.123 77 D HN 0.359 nan 8.370 nan 0.000 0.470 78 K N 1.204 121.597 120.400 -0.012 0.000 2.113 78 K HA -0.279 4.041 4.320 -0.000 0.000 0.224 78 K C 1.337 177.933 176.600 -0.006 0.000 0.975 78 K CA 1.627 57.910 56.287 -0.008 0.000 0.973 78 K CB -0.878 31.616 32.500 -0.010 0.000 0.867 78 K HN 0.539 nan 8.250 nan 0.000 0.470 79 R N 1.154 121.649 120.500 -0.009 0.000 4.464 79 R HA 0.172 4.512 4.340 -0.000 0.000 0.229 79 R C -0.000 176.295 176.300 -0.007 0.000 1.916 79 R CA 0.170 56.266 56.100 -0.007 0.000 1.601 79 R CB 0.259 30.553 30.300 -0.009 0.000 1.315 79 R HN 0.000 nan 8.270 nan 0.000 0.725 80 R N 1.197 121.694 120.500 -0.006 0.000 2.496 80 R HA -0.037 4.303 4.340 -0.000 0.000 0.090 80 R C -0.876 175.423 176.300 -0.001 0.000 0.510 80 R CA -0.080 56.017 56.100 -0.005 0.000 0.732 80 R CB -0.654 29.640 30.300 -0.009 0.000 1.004 80 R HN 0.662 nan 8.270 nan 0.000 0.562 81 R N 1.345 121.846 120.500 0.001 0.000 4.217 81 R HA -0.205 4.135 4.340 -0.000 0.000 0.102 81 R C -0.389 175.917 176.300 0.011 0.000 0.393 81 R CA 1.369 57.474 56.100 0.008 0.000 0.769 81 R CB -0.409 29.898 30.300 0.012 0.000 1.245 81 R HN 0.351 nan 8.270 nan 0.000 0.236 82 R N 3.264 123.770 120.500 0.010 0.000 3.466 82 R HA 0.192 4.532 4.340 -0.000 0.000 0.262 82 R C -2.938 173.358 176.300 -0.008 0.000 0.997 82 R CA -1.109 54.998 56.100 0.011 0.000 0.978 82 R CB 1.314 31.615 30.300 0.002 0.000 1.256 82 R HN 0.548 nan 8.270 nan 0.000 0.536 83 P HA 0.066 nan 4.420 nan 0.000 0.271 83 P C -0.772 176.461 177.300 -0.113 0.000 1.216 83 P CA 0.246 63.300 63.100 -0.076 0.000 0.776 83 P CB 0.937 32.558 31.700 -0.132 0.000 0.881 84 E N 0.594 120.731 120.200 -0.104 0.000 2.571 84 E HA 0.129 4.479 4.350 -0.000 0.000 0.222 84 E C 0.372 176.943 176.600 -0.048 0.000 0.904 84 E CA -0.297 56.054 56.400 -0.081 0.000 1.157 84 E CB 0.448 30.121 29.700 -0.046 0.000 1.158 84 E HN 0.535 nan 8.360 nan 0.000 0.540 85 H N -0.405 118.526 119.070 -0.233 0.000 2.984 85 H HA 0.403 4.959 4.556 -0.000 0.000 0.298 85 H C -2.060 173.081 175.328 -0.311 0.000 1.378 85 H CA -0.477 55.418 56.048 -0.254 0.000 1.241 85 H CB 1.864 31.525 29.762 -0.168 0.000 1.894 85 H HN -0.031 nan 8.280 nan 0.000 0.511 86 V N 2.907 122.454 119.914 -0.611 0.000 3.048 86 V HA 0.238 4.358 4.120 -0.000 0.000 0.303 86 V C -1.041 174.731 176.094 -0.537 0.000 1.214 86 V CA -0.838 61.172 62.300 -0.484 0.000 0.984 86 V CB 2.172 33.523 31.823 -0.786 0.000 1.054 86 V HN 0.808 nan 8.190 nan 0.000 0.430 87 D N 1.422 121.636 120.400 -0.310 0.000 2.198 87 D HA 0.559 5.199 4.640 -0.000 0.000 0.247 87 D C -1.045 174.987 176.300 -0.447 0.000 1.010 87 D CA -0.601 53.241 54.000 -0.264 0.000 0.880 87 D CB 1.681 42.463 40.800 -0.030 0.000 1.209 87 D HN 0.352 nan 8.370 nan 0.000 0.451 88 F N 0.741 120.475 119.950 -0.360 0.000 2.460 88 F HA 0.288 4.815 4.527 -0.000 0.000 0.341 88 F C -0.172 175.451 175.800 -0.295 0.000 1.130 88 F CA -1.294 56.556 58.000 -0.250 0.000 0.962 88 F CB 1.515 40.440 39.000 -0.126 0.000 1.171 88 F HN 0.244 nan 8.300 nan 0.000 0.436 89 F N 5.875 125.779 119.950 -0.077 0.000 2.600 89 F HA 0.219 4.746 4.527 -0.000 0.000 0.345 89 F C 0.010 175.788 175.800 -0.036 0.000 1.271 89 F CA -0.812 57.129 58.000 -0.098 0.000 1.138 89 F CB 0.294 39.302 39.000 0.012 0.000 1.449 89 F HN 0.024 nan 8.300 nan 0.000 0.645 90 V N 7.285 127.315 119.914 0.193 0.000 2.400 90 V HA -0.105 4.015 4.120 -0.000 0.000 0.263 90 V C 0.629 176.685 176.094 -0.063 0.000 1.026 90 V CA -0.075 62.235 62.300 0.017 0.000 1.077 90 V CB -0.085 31.742 31.823 0.008 0.000 1.054 90 V HN 0.516 nan 8.190 nan 0.000 0.477 91 L N 5.665 126.791 121.223 -0.162 0.000 2.559 91 L HA 0.086 4.426 4.340 -0.000 0.000 0.282 91 L C 1.084 177.873 176.870 -0.135 0.000 1.232 91 L CA 0.646 55.352 54.840 -0.223 0.000 0.885 91 L CB 0.487 42.433 42.059 -0.188 0.000 1.131 91 L HN 0.925 nan 8.230 nan 0.000 0.498 92 S N 0.556 116.185 115.700 -0.119 0.000 2.702 92 S HA 0.300 4.770 4.470 -0.000 0.000 0.272 92 S C 0.556 175.139 174.600 -0.028 0.000 1.068 92 S CA -0.125 58.051 58.200 -0.039 0.000 0.964 92 S CB 0.850 64.075 63.200 0.041 0.000 1.307 92 S HN 0.700 nan 8.310 nan 0.000 0.567 93 D N -0.232 120.177 120.400 0.015 0.000 2.346 93 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 93 D C -0.199 176.104 176.300 0.005 0.000 1.001 93 D CA 0.194 54.197 54.000 0.005 0.000 0.871 93 D CB -0.397 40.414 40.800 0.018 0.000 0.943 93 D HN 0.443 nan 8.370 nan 0.000 0.518 94 E N 2.756 122.968 120.200 0.021 0.000 2.373 94 E HA 0.162 4.512 4.350 -0.000 0.000 0.267 94 E C -2.009 174.590 176.600 -0.001 0.000 1.032 94 E CA -1.826 54.588 56.400 0.023 0.000 0.889 94 E CB 0.483 30.216 29.700 0.055 0.000 0.984 94 E HN 0.237 nan 8.360 nan 0.000 0.425 95 P HA 0.044 nan 4.420 nan 0.000 0.270 95 P C -0.228 177.082 177.300 0.016 0.000 1.242 95 P CA 0.095 63.198 63.100 0.004 0.000 0.768 95 P CB 0.827 32.535 31.700 0.014 0.000 0.820 96 V N 3.809 123.718 119.914 -0.008 0.000 3.093 96 V HA 0.310 4.430 4.120 -0.000 0.000 0.320 96 V C 0.232 176.370 176.094 0.073 0.000 1.093 96 V CA -0.937 61.378 62.300 0.026 0.000 1.016 96 V CB 1.925 33.679 31.823 -0.115 0.000 1.096 96 V HN 0.478 nan 8.190 nan 0.000 0.452 97 E N 4.269 124.558 120.200 0.148 0.000 2.277 97 E HA 0.648 4.998 4.350 -0.000 0.000 0.274 97 E C -0.667 176.063 176.600 0.216 0.000 1.022 97 E CA -0.364 56.136 56.400 0.165 0.000 0.853 97 E CB 1.524 31.334 29.700 0.183 0.000 1.086 97 E HN 0.671 nan 8.360 nan 0.000 0.397 98 M N 0.245 119.983 119.600 0.230 0.000 2.390 98 M HA 0.236 4.716 4.480 -0.000 0.000 0.235 98 M C -1.788 174.715 176.300 0.338 0.000 0.977 98 M CA -0.713 54.762 55.300 0.291 0.000 0.868 98 M CB 0.428 33.134 32.600 0.177 0.000 2.263 98 M HN 0.381 nan 8.290 nan 0.000 0.456 99 Y N 2.655 122.993 120.300 0.063 0.000 2.717 99 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 99 Y C 0.828 176.807 175.900 0.132 0.000 1.217 99 Y CA -0.938 57.197 58.100 0.058 0.000 1.506 99 Y CB 0.451 38.930 38.460 0.031 0.000 1.268 99 Y HN 0.592 nan 8.280 nan 0.000 0.561 100 V N 1.883 121.950 119.914 0.256 0.000 2.495 100 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 100 V C -2.779 173.385 176.094 0.116 0.000 1.031 100 V CA -3.490 58.949 62.300 0.231 0.000 0.871 100 V CB 1.580 33.492 31.823 0.148 0.000 0.988 100 V HN 0.446 nan 8.190 nan 0.000 0.432 101 P HA 0.098 nan 4.420 nan 0.000 0.264 101 P C -0.459 176.817 177.300 -0.040 0.000 1.173 101 P CA 0.594 63.599 63.100 -0.158 0.000 0.761 101 P CB 0.366 31.942 31.700 -0.206 0.000 0.794 102 L N 3.709 124.854 121.223 -0.130 0.000 2.299 102 L HA 0.617 4.957 4.340 -0.000 0.000 0.268 102 L C 0.600 177.329 176.870 -0.235 0.000 1.012 102 L CA -0.900 53.844 54.840 -0.160 0.000 0.816 102 L CB 1.494 43.427 42.059 -0.210 0.000 1.355 102 L HN 0.269 nan 8.230 nan 0.000 0.457 103 R N 0.590 120.932 120.500 -0.264 0.000 2.518 103 R HA 0.201 4.541 4.340 -0.000 0.000 0.287 103 R C -0.695 175.502 176.300 -0.172 0.000 1.135 103 R CA -0.584 55.365 56.100 -0.250 0.000 0.967 103 R CB 1.228 31.330 30.300 -0.329 0.000 1.212 103 R HN 0.391 nan 8.270 nan 0.000 0.422 104 F N 1.227 121.124 119.950 -0.089 0.000 2.754 104 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 104 F C 1.626 177.386 175.800 -0.066 0.000 1.234 104 F CA 0.433 58.395 58.000 -0.063 0.000 1.460 104 F CB 0.008 38.980 39.000 -0.047 0.000 1.120 104 F HN 0.279 nan 8.300 nan 0.000 0.592 105 V N 1.422 121.370 119.914 0.058 0.000 2.876 105 V HA 0.223 4.343 4.120 -0.000 0.000 0.240 105 V C 0.508 176.621 176.094 0.032 0.000 0.972 105 V CA 0.977 63.283 62.300 0.010 0.000 1.187 105 V CB -1.340 30.449 31.823 -0.056 0.000 0.988 105 V HN 0.512 nan 8.190 nan 0.000 0.484 106 G N 3.654 112.481 108.800 0.045 0.000 2.307 106 G HA2 0.297 4.257 3.960 -0.000 0.000 0.348 106 G HA3 0.297 4.257 3.960 -0.000 0.000 0.348 106 G C -0.619 174.295 174.900 0.024 0.000 1.603 106 G CA -0.358 44.761 45.100 0.031 0.000 0.961 106 G HN 1.253 nan 8.290 nan 0.000 0.686 107 T N 1.225 115.776 114.554 -0.005 0.000 2.909 107 T HA 0.781 5.131 4.350 -0.000 0.000 0.286 107 T C -0.920 173.761 174.700 -0.032 0.000 1.002 107 T CA -0.859 61.220 62.100 -0.035 0.000 1.074 107 T CB 2.463 71.308 68.868 -0.038 0.000 0.984 107 T HN 0.466 nan 8.240 nan 0.000 0.495 108 P HA 0.328 nan 4.420 nan 0.000 0.211 108 P C -0.067 177.215 177.300 -0.029 0.000 1.158 108 P CA 0.280 63.353 63.100 -0.044 0.000 0.704 108 P CB 0.065 31.716 31.700 -0.081 0.000 0.618 109 A N -2.988 119.812 122.820 -0.032 0.000 2.583 109 A HA 0.556 4.876 4.320 -0.000 0.000 0.292 109 A C -0.527 177.043 177.584 -0.024 0.000 1.045 109 A CA -0.069 51.955 52.037 -0.022 0.000 0.672 109 A CB 0.594 19.586 19.000 -0.013 0.000 1.283 109 A HN 0.759 nan 8.150 nan 0.000 0.419 110 G N -1.242 107.546 108.800 -0.019 0.000 3.347 110 G HA2 0.257 4.217 3.960 -0.000 0.000 0.597 110 G HA3 0.257 4.217 3.960 -0.000 0.000 0.597 110 G C -0.011 174.875 174.900 -0.022 0.000 0.831 110 G CA 0.342 45.431 45.100 -0.018 0.000 0.778 110 G HN 2.156 nan 8.290 nan 0.000 0.459 111 V N 3.742 123.645 119.914 -0.019 0.000 2.838 111 V HA 0.439 4.559 4.120 -0.000 0.000 0.363 111 V C 1.365 177.449 176.094 -0.016 0.000 1.324 111 V CA 0.212 62.500 62.300 -0.021 0.000 1.220 111 V CB -0.046 31.764 31.823 -0.021 0.000 1.328 111 V HN 0.817 nan 8.190 nan 0.000 0.595 112 R N 0.575 121.066 120.500 -0.014 0.000 1.756 112 R HA 0.629 4.969 4.340 -0.000 0.000 0.130 112 R C 2.211 178.505 176.300 -0.011 0.000 2.102 112 R CA 1.135 57.228 56.100 -0.011 0.000 1.775 112 R CB -1.011 29.284 30.300 -0.009 0.000 1.379 112 R HN 0.279 nan 8.270 nan 0.000 0.484 113 A N -0.017 122.798 122.820 -0.009 0.000 1.841 113 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 113 A C 0.863 178.442 177.584 -0.009 0.000 1.199 113 A CA 1.824 53.856 52.037 -0.008 0.000 0.621 113 A CB -0.861 18.135 19.000 -0.006 0.000 0.835 113 A HN 0.506 nan 8.150 nan 0.000 0.445 114 G N -3.932 104.862 108.800 -0.010 0.000 2.556 114 G HA2 0.609 4.569 3.960 -0.000 0.000 0.294 114 G HA3 0.609 4.569 3.960 -0.000 0.000 0.294 114 G C -0.613 174.278 174.900 -0.014 0.000 1.516 114 G CA 0.185 45.278 45.100 -0.012 0.000 0.824 114 G HN 1.447 nan 8.290 nan 0.000 0.535 115 G N -1.680 107.108 108.800 -0.020 0.000 2.579 115 G HA2 0.664 4.624 3.960 -0.000 0.000 0.292 115 G HA3 0.664 4.624 3.960 -0.000 0.000 0.292 115 G C -1.722 173.158 174.900 -0.033 0.000 1.484 115 G CA -0.084 45.002 45.100 -0.023 0.000 0.813 115 G HN 1.547 nan 8.290 nan 0.000 0.515 116 V N 1.585 121.479 119.914 -0.033 0.000 2.637 116 V HA 0.225 4.345 4.120 -0.000 0.000 0.274 116 V C -0.144 175.920 176.094 -0.050 0.000 1.004 116 V CA -0.469 61.804 62.300 -0.046 0.000 0.894 116 V CB 1.377 33.186 31.823 -0.023 0.000 1.046 116 V HN 0.852 nan 8.190 nan 0.000 0.467 117 L N 3.934 125.089 121.223 -0.113 0.000 2.544 117 L HA 0.257 4.597 4.340 -0.000 0.000 0.240 117 L C 0.992 177.805 176.870 -0.095 0.000 1.421 117 L CA 1.054 55.816 54.840 -0.130 0.000 1.206 117 L CB -0.449 41.433 42.059 -0.296 0.000 1.463 117 L HN 0.824 nan 8.230 nan 0.000 0.437 118 Q N 1.895 121.717 119.800 0.036 0.000 3.047 118 Q HA 0.061 4.401 4.340 -0.000 0.000 0.188 118 Q C -0.500 175.680 176.000 0.300 0.000 1.187 118 Q CA 0.646 56.522 55.803 0.121 0.000 1.296 118 Q CB 0.430 29.219 28.738 0.086 0.000 1.368 118 Q HN 0.729 nan 8.270 nan 0.000 0.711 119 E N -0.096 120.244 120.200 0.233 0.000 2.428 119 E HA 0.161 4.511 4.350 -0.000 0.000 0.307 119 E C 0.092 176.780 176.600 0.147 0.000 0.902 119 E CA -0.432 56.094 56.400 0.211 0.000 0.799 119 E CB 0.424 30.250 29.700 0.210 0.000 1.351 119 E HN 0.496 nan 8.360 nan 0.000 0.392 120 I N 1.322 121.969 120.570 0.128 0.000 2.756 120 I HA -0.062 4.108 4.170 -0.000 0.000 0.262 120 I C 0.432 176.633 176.117 0.140 0.000 1.225 120 I CA 1.468 62.829 61.300 0.101 0.000 1.472 120 I CB -1.266 36.783 38.000 0.083 0.000 1.094 120 I HN 0.726 nan 8.210 nan 0.000 0.454 121 H N -0.284 118.819 119.070 0.055 0.000 3.140 121 H HA 0.220 4.776 4.556 -0.000 0.000 0.336 121 H C 0.519 175.860 175.328 0.021 0.000 1.142 121 H CA -0.591 55.494 56.048 0.061 0.000 1.308 121 H CB 1.265 31.071 29.762 0.074 0.000 1.970 121 H HN -0.030 nan 8.280 nan 0.000 0.521 122 R N 1.374 121.962 120.500 0.147 0.000 2.297 122 R HA 0.143 4.483 4.340 -0.000 0.000 0.197 122 R C -0.731 175.489 176.300 -0.133 0.000 0.943 122 R CA 0.591 56.674 56.100 -0.029 0.000 1.038 122 R CB 0.048 30.363 30.300 0.024 0.000 0.957 122 R HN 0.453 nan 8.270 nan 0.000 0.484 123 D N -0.397 119.854 120.400 -0.248 0.000 2.643 123 D HA 0.422 5.062 4.640 -0.000 0.000 0.283 123 D C -0.938 175.169 176.300 -0.322 0.000 1.242 123 D CA -0.817 53.065 54.000 -0.196 0.000 0.863 123 D CB 1.023 41.843 40.800 0.033 0.000 1.382 123 D HN -0.033 nan 8.370 nan 0.000 0.444 124 I N 0.166 120.643 120.570 -0.155 0.000 2.582 124 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 124 I C -0.951 175.053 176.117 -0.188 0.000 1.066 124 I CA -1.390 59.790 61.300 -0.199 0.000 1.053 124 I CB 1.987 39.918 38.000 -0.115 0.000 1.241 124 I HN 0.404 nan 8.210 nan 0.000 0.421 125 L N 8.418 129.367 121.223 -0.457 0.000 2.456 125 L HA 0.501 4.841 4.340 -0.000 0.000 0.272 125 L C -0.401 176.404 176.870 -0.109 0.000 1.189 125 L CA 0.383 54.988 54.840 -0.393 0.000 0.846 125 L CB 0.972 42.602 42.059 -0.715 0.000 1.111 125 L HN 0.434 nan 8.230 nan 0.000 0.475 126 V N 1.669 121.590 119.914 0.012 0.000 3.147 126 V HA 0.568 4.688 4.120 -0.000 0.000 0.299 126 V C -0.948 175.182 176.094 0.059 0.000 1.302 126 V CA -1.151 61.166 62.300 0.028 0.000 1.015 126 V CB 1.504 33.344 31.823 0.029 0.000 1.086 126 V HN 0.928 nan 8.190 nan 0.000 0.437 127 K N 1.607 122.034 120.400 0.045 0.000 2.156 127 K HA 0.926 5.246 4.320 -0.000 0.000 0.254 127 K C -1.499 175.120 176.600 0.032 0.000 0.950 127 K CA -0.566 55.749 56.287 0.048 0.000 0.849 127 K CB 2.144 34.672 32.500 0.048 0.000 1.100 127 K HN 1.306 nan 8.250 nan 0.000 0.434 128 V N 1.575 121.503 119.914 0.024 0.000 3.279 128 V HA 0.219 4.339 4.120 -0.000 0.000 0.281 128 V C -1.388 174.706 176.094 -0.000 0.000 1.601 128 V CA -0.530 61.777 62.300 0.012 0.000 1.044 128 V CB 2.000 33.830 31.823 0.012 0.000 1.205 128 V HN 1.049 nan 8.190 nan 0.000 0.464 129 S N 4.535 120.232 115.700 -0.005 0.000 2.558 129 S HA 0.176 4.646 4.470 -0.000 0.000 0.293 129 S C -1.304 173.282 174.600 -0.024 0.000 1.292 129 S CA 0.291 58.484 58.200 -0.013 0.000 1.063 129 S CB 0.794 63.987 63.200 -0.012 0.000 0.831 129 S HN 0.856 nan 8.310 nan 0.000 0.499 130 P HA -0.196 nan 4.420 nan 0.000 0.224 130 P C 0.982 178.254 177.300 -0.047 0.000 1.142 130 P CA 1.125 64.191 63.100 -0.057 0.000 0.778 130 P CB 0.010 31.668 31.700 -0.070 0.000 0.764 131 R N -0.893 119.586 120.500 -0.036 0.000 2.103 131 R HA 0.091 4.431 4.340 -0.000 0.000 0.212 131 R C 1.003 177.283 176.300 -0.033 0.000 1.107 131 R CA -0.061 56.017 56.100 -0.036 0.000 1.025 131 R CB -1.279 29.001 30.300 -0.033 0.000 0.929 131 R HN 0.031 nan 8.270 nan 0.000 0.456 132 N N 1.856 120.540 118.700 -0.026 0.000 2.416 132 N HA 0.100 4.840 4.740 -0.000 0.000 0.265 132 N C -1.034 174.465 175.510 -0.018 0.000 1.195 132 N CA 0.150 53.186 53.050 -0.024 0.000 0.943 132 N CB 0.289 38.766 38.487 -0.017 0.000 1.115 132 N HN 0.240 nan 8.380 nan 0.000 0.481 133 I N 4.968 125.524 120.570 -0.024 0.000 2.623 133 I HA 0.248 4.418 4.170 -0.000 0.000 0.275 133 I C -2.192 173.910 176.117 -0.025 0.000 1.108 133 I CA -1.866 59.429 61.300 -0.008 0.000 1.120 133 I CB 1.715 39.715 38.000 0.000 0.000 1.249 133 I HN 0.330 nan 8.210 nan 0.000 0.500 134 P HA 0.028 nan 4.420 nan 0.000 0.262 134 P C 0.778 178.041 177.300 -0.062 0.000 1.455 134 P CA 0.052 63.123 63.100 -0.049 0.000 1.217 134 P CB 0.206 31.902 31.700 -0.006 0.000 1.625 135 E N 2.113 122.209 120.200 -0.173 0.000 2.271 135 E HA -0.189 4.161 4.350 -0.000 0.000 0.209 135 E C 0.695 177.249 176.600 -0.076 0.000 1.046 135 E CA 1.664 57.953 56.400 -0.186 0.000 0.840 135 E CB -0.486 28.899 29.700 -0.524 0.000 0.738 135 E HN 0.565 nan 8.360 nan 0.000 0.470 136 F N -3.610 116.368 119.950 0.046 0.000 2.765 136 F HA 0.344 4.871 4.527 -0.000 0.000 0.313 136 F C -0.789 175.009 175.800 -0.004 0.000 1.136 136 F CA -1.307 56.699 58.000 0.009 0.000 0.952 136 F CB 0.488 39.484 39.000 -0.008 0.000 1.268 136 F HN -0.305 nan 8.300 nan 0.000 0.441 137 I N 1.478 122.214 120.570 0.277 0.000 2.998 137 I HA 0.196 4.366 4.170 -0.000 0.000 0.338 137 I C 0.075 176.240 176.117 0.080 0.000 1.413 137 I CA -0.694 60.702 61.300 0.159 0.000 0.880 137 I CB -0.396 37.650 38.000 0.076 0.000 2.051 137 I HN 0.741 nan 8.210 nan 0.000 0.561 138 E N 2.054 122.291 120.200 0.061 0.000 2.785 138 E HA 0.037 4.387 4.350 -0.000 0.000 0.285 138 E C 0.017 176.586 176.600 -0.053 0.000 1.006 138 E CA 0.607 56.961 56.400 -0.078 0.000 0.996 138 E CB 0.677 30.277 29.700 -0.166 0.000 1.025 138 E HN 0.303 nan 8.360 nan 0.000 0.467 139 V N -1.176 118.687 119.914 -0.084 0.000 2.567 139 V HA 0.278 4.398 4.120 -0.000 0.000 0.298 139 V C -1.031 175.035 176.094 -0.047 0.000 1.047 139 V CA -1.281 60.983 62.300 -0.060 0.000 0.880 139 V CB 1.741 33.521 31.823 -0.072 0.000 1.009 139 V HN 0.601 nan 8.190 nan 0.000 0.429 140 D N 3.295 123.684 120.400 -0.018 0.000 2.253 140 D HA 0.573 5.213 4.640 -0.000 0.000 0.249 140 D C -0.120 176.196 176.300 0.026 0.000 1.049 140 D CA -0.639 53.367 54.000 0.010 0.000 0.929 140 D CB 2.316 43.118 40.800 0.004 0.000 1.176 140 D HN 0.632 nan 8.370 nan 0.000 0.437 141 V N 0.906 120.853 119.914 0.055 0.000 2.448 141 V HA 0.278 4.398 4.120 -0.000 0.000 0.295 141 V C 0.908 177.019 176.094 0.029 0.000 1.025 141 V CA -0.183 62.148 62.300 0.051 0.000 0.859 141 V CB 1.446 33.328 31.823 0.098 0.000 0.988 141 V HN 0.743 nan 8.190 nan 0.000 0.431 142 S N 4.196 119.906 115.700 0.015 0.000 2.496 142 S HA 0.386 4.855 4.470 -0.000 0.000 0.224 142 S C 0.813 175.416 174.600 0.004 0.000 0.996 142 S CA 0.382 58.586 58.200 0.007 0.000 0.927 142 S CB 0.305 63.507 63.200 0.003 0.000 0.774 142 S HN 1.820 nan 8.310 nan 0.000 0.524 143 G N 0.901 109.706 108.800 0.007 0.000 1.984 143 G HA2 0.438 4.398 3.960 -0.000 0.000 0.313 143 G HA3 0.438 4.398 3.960 -0.000 0.000 0.313 143 G C -1.685 173.219 174.900 0.007 0.000 1.632 143 G CA -0.607 44.495 45.100 0.003 0.000 0.963 143 G HN 0.149 nan 8.290 nan 0.000 0.595 144 L N 2.377 123.604 121.223 0.005 0.000 2.401 144 L HA 0.674 5.014 4.340 -0.000 0.000 0.263 144 L C -0.670 176.199 176.870 -0.003 0.000 1.004 144 L CA -0.546 54.301 54.840 0.013 0.000 0.881 144 L CB 1.203 43.285 42.059 0.039 0.000 1.219 144 L HN 0.761 nan 8.230 nan 0.000 0.441 145 E N 4.319 124.520 120.200 0.001 0.000 2.272 145 E HA 0.416 4.766 4.350 -0.000 0.000 0.269 145 E C 0.095 176.697 176.600 0.004 0.000 0.877 145 E CA -0.753 55.644 56.400 -0.004 0.000 0.755 145 E CB 1.605 31.301 29.700 -0.007 0.000 1.192 145 E HN 0.416 nan 8.360 nan 0.000 0.422 146 I N 2.528 123.100 120.570 0.003 0.000 2.755 146 I HA -0.073 4.096 4.170 -0.000 0.000 0.138 146 I C 0.467 176.592 176.117 0.013 0.000 0.888 146 I CA 1.279 62.584 61.300 0.008 0.000 2.763 146 I CB -1.396 36.607 38.000 0.004 0.000 0.573 146 I HN 0.704 nan 8.210 nan 0.000 0.352 147 G N 4.637 113.449 108.800 0.021 0.000 2.419 147 G HA2 0.075 4.035 3.960 -0.000 0.000 0.061 147 G HA3 0.075 4.035 3.960 -0.000 0.000 0.061 147 G C -0.555 174.367 174.900 0.037 0.000 0.907 147 G CA 0.227 45.342 45.100 0.025 0.000 1.174 147 G HN 0.837 nan 8.290 nan 0.000 0.468 148 D N 0.269 120.694 120.400 0.041 0.000 2.301 148 D HA 0.670 5.310 4.640 -0.000 0.000 0.287 148 D C 0.737 177.075 176.300 0.065 0.000 1.179 148 D CA 0.788 54.825 54.000 0.062 0.000 1.060 148 D CB 0.366 41.205 40.800 0.064 0.000 1.135 148 D HN 1.458 nan 8.370 nan 0.000 0.531 149 S N -2.813 112.923 115.700 0.061 0.000 2.690 149 S HA 0.359 4.829 4.470 -0.000 0.000 0.264 149 S C -1.411 173.124 174.600 -0.108 0.000 1.040 149 S CA -1.093 57.125 58.200 0.029 0.000 0.869 149 S CB -0.051 63.199 63.200 0.084 0.000 1.132 149 S HN 1.015 nan 8.310 nan 0.000 0.474 150 L N 1.007 122.154 121.223 -0.127 0.000 2.325 150 L HA 0.970 5.310 4.340 -0.000 0.000 0.279 150 L C 0.062 176.803 176.870 -0.216 0.000 1.054 150 L CA -0.036 54.636 54.840 -0.280 0.000 0.804 150 L CB -0.347 41.634 42.059 -0.130 0.000 1.200 150 L HN 1.215 nan 8.230 nan 0.000 0.436 151 H N 2.796 121.874 119.070 0.013 0.000 5.252 151 H HA 0.659 5.215 4.556 -0.000 0.000 0.086 151 H C 1.349 176.679 175.328 0.005 0.000 1.306 151 H CA 0.392 56.447 56.048 0.012 0.000 0.461 151 H CB -0.761 29.011 29.762 0.017 0.000 1.610 151 H HN 0.594 nan 8.280 nan 0.000 0.098 152 A N 0.795 123.869 122.820 0.424 0.000 2.546 152 A HA -0.148 4.172 4.320 -0.000 0.000 0.190 152 A C 1.807 179.457 177.584 0.111 0.000 1.102 152 A CA 1.867 54.026 52.037 0.203 0.000 0.909 152 A CB -1.406 17.701 19.000 0.179 0.000 0.818 152 A HN 0.625 nan 8.150 nan 0.000 0.557 153 S N 0.859 116.618 115.700 0.099 0.000 3.612 153 S HA 0.069 4.539 4.470 -0.000 0.000 0.214 153 S C -0.907 173.701 174.600 0.014 0.000 1.178 153 S CA 0.154 58.381 58.200 0.045 0.000 1.121 153 S CB -1.428 61.798 63.200 0.043 0.000 1.344 153 S HN 0.347 nan 8.310 nan 0.000 0.447 154 D N 2.284 122.686 120.400 0.003 0.000 2.456 154 D HA 0.481 5.121 4.640 -0.000 0.000 0.287 154 D C -1.069 175.219 176.300 -0.021 0.000 1.186 154 D CA -0.152 53.834 54.000 -0.024 0.000 0.916 154 D CB 0.774 41.541 40.800 -0.055 0.000 1.029 154 D HN 0.277 nan 8.370 nan 0.000 0.498 155 L N 0.104 121.320 121.223 -0.012 0.000 2.518 155 L HA 0.389 4.729 4.340 -0.000 0.000 0.257 155 L C 0.848 177.716 176.870 -0.002 0.000 0.980 155 L CA -0.572 54.262 54.840 -0.010 0.000 0.837 155 L CB 2.230 44.284 42.059 -0.007 0.000 1.410 155 L HN -0.158 nan 8.230 nan 0.000 0.410 156 K N 1.260 121.662 120.400 0.003 0.000 2.373 156 K HA 0.413 4.733 4.320 -0.000 0.000 0.202 156 K C -0.332 176.276 176.600 0.012 0.000 1.025 156 K CA -0.254 56.038 56.287 0.009 0.000 1.115 156 K CB 0.183 32.691 32.500 0.014 0.000 0.858 156 K HN 0.587 nan 8.250 nan 0.000 0.525 157 L N 3.562 124.791 121.223 0.011 0.000 4.266 157 L HA -0.165 4.175 4.340 -0.000 0.000 0.561 157 L C -2.107 174.770 176.870 0.012 0.000 0.996 157 L CA -0.433 54.414 54.840 0.011 0.000 0.786 157 L CB -0.486 41.578 42.059 0.008 0.000 0.591 157 L HN 0.202 nan 8.230 nan 0.000 0.996 158 P HA 0.123 nan 4.420 nan 0.000 0.269 158 P C -2.223 175.080 177.300 0.004 0.000 1.252 158 P CA -1.359 61.747 63.100 0.009 0.000 0.780 158 P CB 0.282 31.985 31.700 0.006 0.000 0.829 159 P HA -0.096 nan 4.420 nan 0.000 0.148 159 P C 0.904 178.204 177.300 -0.001 0.000 0.756 159 P CA 1.508 64.609 63.100 0.001 0.000 1.236 159 P CB -1.060 30.640 31.700 -0.000 0.000 1.438 160 G N -0.155 108.646 108.800 0.001 0.000 3.800 160 G HA2 0.063 4.023 3.960 -0.000 0.000 0.221 160 G HA3 0.063 4.023 3.960 -0.000 0.000 0.221 160 G C -0.352 174.549 174.900 0.003 0.000 0.893 160 G CA -0.372 44.728 45.100 -0.000 0.000 0.986 160 G HN 0.380 nan 8.290 nan 0.000 0.719 161 V N 0.515 120.433 119.914 0.006 0.000 3.102 161 V HA 0.833 4.953 4.120 -0.000 0.000 0.312 161 V C -0.642 175.458 176.094 0.011 0.000 1.135 161 V CA -0.824 61.482 62.300 0.011 0.000 1.022 161 V CB 2.098 33.929 31.823 0.014 0.000 1.056 161 V HN 0.528 nan 8.190 nan 0.000 0.436 162 E N 1.841 122.049 120.200 0.014 0.000 2.263 162 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 162 E C -1.187 175.418 176.600 0.008 0.000 0.884 162 E CA -0.973 55.433 56.400 0.011 0.000 0.766 162 E CB 1.928 31.637 29.700 0.014 0.000 1.196 162 E HN 0.556 nan 8.360 nan 0.000 0.416 163 L N 0.970 122.194 121.223 0.001 0.000 2.467 163 L HA 0.572 4.912 4.340 -0.000 0.000 0.270 163 L C 0.439 177.299 176.870 -0.016 0.000 1.205 163 L CA 0.319 55.151 54.840 -0.012 0.000 0.828 163 L CB 0.494 42.544 42.059 -0.014 0.000 1.101 163 L HN 0.712 nan 8.230 nan 0.000 0.479 164 A N 1.829 124.624 122.820 -0.040 0.000 2.605 164 A HA 0.566 4.886 4.320 -0.000 0.000 0.292 164 A C 1.027 178.573 177.584 -0.063 0.000 1.055 164 A CA 0.066 52.080 52.037 -0.038 0.000 0.969 164 A CB -0.073 18.912 19.000 -0.026 0.000 1.236 164 A HN 0.614 nan 8.150 nan 0.000 0.534 165 V N -1.116 118.760 119.914 -0.063 0.000 2.602 165 V HA 0.132 4.252 4.120 -0.000 0.000 0.235 165 V C 1.770 177.852 176.094 -0.020 0.000 1.087 165 V CA 1.907 64.175 62.300 -0.054 0.000 1.117 165 V CB 0.424 32.216 31.823 -0.051 0.000 0.820 165 V HN 0.475 nan 8.190 nan 0.000 0.490 166 S N -2.277 113.416 115.700 -0.012 0.000 5.323 166 S HA 0.148 4.618 4.470 -0.000 0.000 0.152 166 S C -2.360 172.242 174.600 0.003 0.000 1.116 166 S CA -0.035 58.164 58.200 -0.001 0.000 1.363 166 S CB -0.426 62.776 63.200 0.002 0.000 1.891 166 S HN 0.486 nan 8.310 nan 0.000 0.543 167 P HA 0.646 nan 4.420 nan 0.000 0.280 167 P C -0.261 177.054 177.300 0.026 0.000 1.244 167 P CA 0.463 63.571 63.100 0.014 0.000 0.784 167 P CB 2.124 33.835 31.700 0.018 0.000 0.913 168 E N 0.941 121.156 120.200 0.026 0.000 3.566 168 E HA 0.030 4.380 4.350 -0.000 0.000 0.241 168 E C 0.264 176.880 176.600 0.027 0.000 1.208 168 E CA -0.072 56.340 56.400 0.019 0.000 1.773 168 E CB -0.313 29.386 29.700 -0.002 0.000 1.818 168 E HN 0.586 nan 8.360 nan 0.000 0.865 169 E N 1.023 121.242 120.200 0.033 0.000 2.485 169 E HA -0.019 4.331 4.350 -0.000 0.000 0.266 169 E C -0.417 176.240 176.600 0.096 0.000 1.090 169 E CA 0.677 57.106 56.400 0.049 0.000 0.987 169 E CB 0.504 30.240 29.700 0.061 0.000 0.974 169 E HN 0.188 nan 8.360 nan 0.000 0.455 170 T N 2.964 117.581 114.554 0.104 0.000 2.729 170 T HA 0.275 4.625 4.350 -0.000 0.000 0.298 170 T C 1.176 175.949 174.700 0.121 0.000 1.013 170 T CA -0.310 61.885 62.100 0.159 0.000 0.957 170 T CB 0.496 69.445 68.868 0.133 0.000 1.130 170 T HN 0.536 nan 8.240 nan 0.000 0.526 171 I N -1.248 119.385 120.570 0.105 0.000 4.676 171 I HA 0.368 4.538 4.170 -0.000 0.000 0.306 171 I C 0.413 176.578 176.117 0.080 0.000 1.178 171 I CA -0.219 61.120 61.300 0.066 0.000 1.335 171 I CB 0.659 38.658 38.000 -0.000 0.000 1.541 171 I HN 0.603 nan 8.210 nan 0.000 0.469 172 A N 1.901 124.787 122.820 0.110 0.000 2.839 172 A HA 0.764 5.084 4.320 -0.000 0.000 0.303 172 A C -0.689 176.984 177.584 0.149 0.000 1.181 172 A CA -0.164 51.987 52.037 0.190 0.000 0.808 172 A CB 0.233 19.444 19.000 0.350 0.000 1.391 172 A HN 0.150 nan 8.150 nan 0.000 0.433 173 A N 2.247 125.137 122.820 0.117 0.000 2.412 173 A HA 0.608 4.928 4.320 -0.000 0.000 0.334 173 A C 0.353 177.975 177.584 0.064 0.000 1.419 173 A CA -0.321 51.767 52.037 0.085 0.000 0.930 173 A CB -0.146 18.902 19.000 0.081 0.000 1.149 173 A HN 1.228 nan 8.150 nan 0.000 0.515 174 V N 2.281 122.224 119.914 0.048 0.000 3.083 174 V HA 0.157 4.277 4.120 -0.000 0.000 0.303 174 V C 0.938 177.044 176.094 0.020 0.000 1.151 174 V CA 0.893 63.206 62.300 0.021 0.000 1.275 174 V CB 0.472 32.296 31.823 0.001 0.000 0.950 174 V HN 0.989 nan 8.190 nan 0.000 0.506 175 V N 0.965 120.885 119.914 0.010 0.000 3.156 175 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 175 V C -2.702 173.394 176.094 0.003 0.000 1.208 175 V CA -2.143 60.164 62.300 0.011 0.000 1.063 175 V CB 1.938 33.770 31.823 0.015 0.000 1.098 175 V HN 0.716 nan 8.190 nan 0.000 0.452 176 P HA 0.461 nan 4.420 nan 0.000 0.276 176 P C -2.708 174.592 177.300 -0.001 0.000 1.252 176 P CA -1.019 62.082 63.100 0.001 0.000 0.802 176 P CB 0.446 32.148 31.700 0.003 0.000 1.035 177 P HA 0.331 nan 4.420 nan 0.000 0.301 177 P C -0.588 176.710 177.300 -0.002 0.000 1.309 177 P CA -0.339 62.759 63.100 -0.004 0.000 0.782 177 P CB 1.153 32.849 31.700 -0.007 0.000 1.282 178 E N 0.074 120.272 120.200 -0.003 0.000 2.731 178 E HA 0.509 4.859 4.350 -0.000 0.000 0.220 178 E C -0.057 176.541 176.600 -0.002 0.000 1.087 178 E CA 0.097 56.496 56.400 -0.002 0.000 1.020 178 E CB -0.370 29.330 29.700 -0.001 0.000 1.339 178 E HN 0.692 nan 8.360 nan 0.000 0.444 179 D N 0.000 120.399 120.400 -0.002 0.000 6.856 179 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 179 D CA 0.000 nan 54.000 nan 0.000 0.868 179 D CB 0.000 nan 40.800 nan 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683