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 2wh4_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 0.000 175.862 175.900 -0.063 0.000 1.272 3 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 3 Y CB 0.000 38.408 38.460 -0.086 0.000 1.050 4 R N 2.169 122.716 120.500 0.079 0.000 2.720 4 R HA 0.915 5.255 4.340 -0.000 0.000 0.272 4 R C -1.507 174.791 176.300 -0.003 0.000 0.991 4 R CA -1.220 54.889 56.100 0.015 0.000 1.010 4 R CB 2.517 32.813 30.300 -0.007 0.000 1.141 4 R HN 0.648 nan 8.270 nan 0.000 0.494 5 L N 0.259 121.457 121.223 -0.043 0.000 2.466 5 L HA 0.416 4.756 4.340 -0.000 0.000 0.258 5 L C -1.359 175.489 176.870 -0.036 0.000 0.973 5 L CA -0.909 53.906 54.840 -0.042 0.000 0.826 5 L CB 2.104 44.109 42.059 -0.090 0.000 1.372 5 L HN 0.317 nan 8.230 nan 0.000 0.409 6 K N 3.027 123.444 120.400 0.028 0.000 2.276 6 K HA 0.726 5.046 4.320 -0.000 0.000 0.283 6 K C -0.874 175.802 176.600 0.125 0.000 1.044 6 K CA -0.112 56.216 56.287 0.069 0.000 0.944 6 K CB 1.496 34.100 32.500 0.173 0.000 1.012 6 K HN 0.668 nan 8.250 nan 0.000 0.472 7 A N 4.600 127.462 122.820 0.070 0.000 2.679 7 A HA 0.374 4.694 4.320 -0.000 0.000 0.288 7 A C -1.353 176.273 177.584 0.069 0.000 1.160 7 A CA -0.807 51.280 52.037 0.085 0.000 0.763 7 A CB 0.228 19.176 19.000 -0.087 0.000 1.270 7 A HN 0.481 nan 8.150 nan 0.000 0.417 8 Y N 0.601 120.690 120.300 -0.351 0.000 2.397 8 Y HA 0.329 4.879 4.550 -0.000 0.000 0.335 8 Y C 0.300 176.071 175.900 -0.214 0.000 1.213 8 Y CA -0.549 57.333 58.100 -0.364 0.000 1.391 8 Y CB 0.047 38.011 38.460 -0.827 0.000 1.293 8 Y HN 0.566 nan 8.280 nan 0.000 0.557 9 Y N 2.462 122.774 120.300 0.020 0.000 2.465 9 Y HA 0.149 4.699 4.550 -0.000 0.000 0.331 9 Y C 1.017 177.072 175.900 0.258 0.000 1.102 9 Y CA -0.246 57.923 58.100 0.115 0.000 1.358 9 Y CB 0.260 38.774 38.460 0.089 0.000 1.213 9 Y HN 0.437 nan 8.280 nan 0.000 0.525 10 R N 2.231 122.959 120.500 0.380 0.000 2.531 10 R HA 0.189 4.529 4.340 -0.000 0.000 0.273 10 R C -0.345 176.115 176.300 0.266 0.000 1.070 10 R CA -0.129 56.209 56.100 0.396 0.000 1.112 10 R CB 0.915 31.393 30.300 0.296 0.000 1.049 10 R HN 0.800 nan 8.270 nan 0.000 0.508 11 E N 0.572 120.890 120.200 0.198 0.000 3.130 11 E HA 0.236 4.586 4.350 -0.000 0.000 0.264 11 E C 0.879 177.536 176.600 0.095 0.000 1.006 11 E CA 0.082 56.570 56.400 0.146 0.000 0.973 11 E CB -0.190 29.591 29.700 0.135 0.000 3.001 11 E HN 0.693 nan 8.360 nan 0.000 0.586 12 G N 0.422 109.262 108.800 0.067 0.000 3.228 12 G HA2 0.057 4.017 3.960 -0.000 0.000 0.245 12 G HA3 0.057 4.017 3.960 -0.000 0.000 0.245 12 G C -0.449 174.461 174.900 0.017 0.000 1.051 12 G CA -0.349 44.775 45.100 0.040 0.000 0.809 12 G HN -0.037 nan 8.290 nan 0.000 0.531 13 E N 1.944 122.148 120.200 0.006 0.000 2.606 13 E HA -0.005 4.345 4.350 -0.000 0.000 0.248 13 E C 0.004 176.580 176.600 -0.041 0.000 1.005 13 E CA 0.380 56.760 56.400 -0.033 0.000 0.946 13 E CB 0.711 30.359 29.700 -0.087 0.000 0.928 13 E HN 0.268 nan 8.360 nan 0.000 0.494 14 K N 4.852 125.230 120.400 -0.036 0.000 2.466 14 K HA -0.049 4.270 4.320 -0.000 0.000 0.278 14 K C -1.515 175.055 176.600 -0.051 0.000 1.048 14 K CA -0.994 55.272 56.287 -0.034 0.000 1.088 14 K CB 0.203 32.685 32.500 -0.030 0.000 0.884 14 K HN 0.185 nan 8.250 nan 0.000 0.478 15 P HA -0.262 nan 4.420 nan 0.000 0.219 15 P C 1.241 178.507 177.300 -0.055 0.000 1.145 15 P CA 1.186 64.260 63.100 -0.043 0.000 0.813 15 P CB 0.261 31.951 31.700 -0.017 0.000 0.771 16 S N -1.245 114.426 115.700 -0.049 0.000 2.357 16 S HA -0.105 4.365 4.470 -0.000 0.000 0.221 16 S C 1.916 176.480 174.600 -0.060 0.000 1.031 16 S CA 1.132 59.303 58.200 -0.048 0.000 0.982 16 S CB -0.991 62.186 63.200 -0.038 0.000 0.853 16 S HN 0.085 nan 8.310 nan 0.000 0.458 17 A N 2.277 125.058 122.820 -0.065 0.000 1.852 17 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 17 A C 2.071 179.592 177.584 -0.105 0.000 1.215 17 A CA 2.049 54.040 52.037 -0.077 0.000 0.641 17 A CB -1.425 17.526 19.000 -0.081 0.000 0.838 17 A HN 0.510 nan 8.150 nan 0.000 0.450 18 L N -0.783 120.348 121.223 -0.153 0.000 1.976 18 L HA -0.240 4.100 4.340 -0.000 0.000 0.223 18 L C 2.615 179.408 176.870 -0.130 0.000 1.081 18 L CA 2.461 57.175 54.840 -0.209 0.000 0.784 18 L CB -1.165 40.730 42.059 -0.272 0.000 0.896 18 L HN 0.418 nan 8.230 nan 0.000 0.438 19 R N -1.140 119.301 120.500 -0.098 0.000 2.185 19 R HA -0.200 4.139 4.340 -0.000 0.000 0.247 19 R C 2.399 178.664 176.300 -0.059 0.000 1.159 19 R CA 1.465 57.522 56.100 -0.071 0.000 0.988 19 R CB -0.170 30.095 30.300 -0.059 0.000 0.871 19 R HN 0.337 nan 8.270 nan 0.000 0.458 20 R N -0.940 119.525 120.500 -0.060 0.000 2.093 20 R HA 0.009 4.349 4.340 -0.000 0.000 0.224 20 R C 2.010 178.283 176.300 -0.044 0.000 1.101 20 R CA 1.131 57.203 56.100 -0.046 0.000 0.979 20 R CB -0.048 30.226 30.300 -0.042 0.000 0.877 20 R HN 0.154 nan 8.270 nan 0.000 0.441 21 A N -0.200 122.585 122.820 -0.058 0.000 2.209 21 A HA 0.126 4.446 4.320 -0.000 0.000 0.212 21 A C 1.298 178.859 177.584 -0.038 0.000 1.158 21 A CA 1.068 53.075 52.037 -0.050 0.000 0.742 21 A CB -0.129 18.829 19.000 -0.070 0.000 0.790 21 A HN 0.494 nan 8.150 nan 0.000 0.472 22 G N -1.572 107.204 108.800 -0.040 0.000 2.144 22 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 22 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 22 G C 0.023 174.911 174.900 -0.020 0.000 0.988 22 G CA 0.381 45.467 45.100 -0.024 0.000 0.659 22 G HN 0.493 nan 8.290 nan 0.000 0.522 23 K N -0.475 119.902 120.400 -0.039 0.000 2.211 23 K HA 0.873 5.193 4.320 -0.000 0.000 0.237 23 K C -0.070 176.506 176.600 -0.040 0.000 1.002 23 K CA -0.831 55.449 56.287 -0.013 0.000 0.885 23 K CB 1.825 34.320 32.500 -0.009 0.000 1.136 23 K HN 0.372 nan 8.250 nan 0.000 0.448 24 L N 2.000 123.210 121.223 -0.021 0.000 2.356 24 L HA 0.588 4.928 4.340 -0.000 0.000 0.277 24 L C -2.650 174.186 176.870 -0.056 0.000 0.996 24 L CA -1.911 52.868 54.840 -0.100 0.000 0.822 24 L CB 2.172 44.088 42.059 -0.237 0.000 1.256 24 L HN 0.380 nan 8.230 nan 0.000 0.413 25 P HA 0.564 nan 4.420 nan 0.000 0.276 25 P C -0.760 176.373 177.300 -0.278 0.000 1.244 25 P CA -0.286 62.801 63.100 -0.022 0.000 0.801 25 P CB 1.496 33.240 31.700 0.074 0.000 1.006 26 G N -0.878 107.780 108.800 -0.236 0.000 2.488 26 G HA2 0.503 4.463 3.960 -0.000 0.000 0.301 26 G HA3 0.503 4.463 3.960 -0.000 0.000 0.301 26 G C -2.023 172.828 174.900 -0.082 0.000 1.339 26 G CA -0.387 44.369 45.100 -0.573 0.000 0.803 26 G HN 0.554 nan 8.290 nan 0.000 0.482 27 V N 0.211 120.112 119.914 -0.023 0.000 2.971 27 V HA 0.838 4.958 4.120 -0.000 0.000 0.309 27 V C -0.792 175.409 176.094 0.179 0.000 1.130 27 V CA -0.917 61.490 62.300 0.179 0.000 0.964 27 V CB 1.972 33.989 31.823 0.324 0.000 1.029 27 V HN 1.112 nan 8.190 nan 0.000 0.427 28 M N 6.389 126.107 119.600 0.196 0.000 2.456 28 M HA 0.877 5.357 4.480 -0.000 0.000 0.324 28 M C -1.252 175.150 176.300 0.168 0.000 1.124 28 M CA -0.561 54.817 55.300 0.129 0.000 0.959 28 M CB 1.906 34.582 32.600 0.126 0.000 1.692 28 M HN 0.836 nan 8.290 nan 0.000 0.444 29 Y N -0.512 119.913 120.300 0.208 0.000 2.713 29 Y HA 0.763 5.313 4.550 -0.000 0.000 0.335 29 Y C -1.783 174.296 175.900 0.298 0.000 1.222 29 Y CA -1.347 56.860 58.100 0.179 0.000 1.061 29 Y CB 0.964 39.477 38.460 0.088 0.000 1.314 29 Y HN 1.024 nan 8.280 nan 0.000 0.453 30 N N -0.463 118.562 118.700 0.541 0.000 3.261 30 N HA 0.202 4.942 4.740 -0.000 0.000 0.248 30 N C -0.221 175.493 175.510 0.340 0.000 1.498 30 N CA -1.114 52.293 53.050 0.594 0.000 0.884 30 N CB 1.565 40.364 38.487 0.519 0.000 1.428 30 N HN 0.834 nan 8.380 nan 0.000 0.517 31 R N -0.299 120.370 120.500 0.282 0.000 2.244 31 R HA -0.182 4.158 4.340 -0.000 0.000 0.252 31 R C 0.405 176.591 176.300 -0.190 0.000 1.177 31 R CA 1.837 57.949 56.100 0.020 0.000 1.004 31 R CB -0.383 29.901 30.300 -0.026 0.000 0.873 31 R HN 0.569 nan 8.270 nan 0.000 0.469 32 H N -2.178 116.977 119.070 0.143 0.000 3.058 32 H HA 0.177 4.733 4.556 -0.000 0.000 0.258 32 H C -0.178 175.223 175.328 0.121 0.000 1.015 32 H CA -0.116 55.997 56.048 0.110 0.000 1.210 32 H CB 0.765 30.582 29.762 0.091 0.000 1.481 32 H HN 0.003 nan 8.280 nan 0.000 0.492 33 L N 0.866 122.244 121.223 0.259 0.000 2.319 33 L HA 0.349 4.689 4.340 -0.000 0.000 0.267 33 L C -0.350 176.665 176.870 0.242 0.000 1.011 33 L CA -0.490 54.487 54.840 0.229 0.000 0.818 33 L CB 1.878 44.071 42.059 0.223 0.000 1.316 33 L HN 0.091 nan 8.230 nan 0.000 0.432 34 N N 0.983 119.809 118.700 0.211 0.000 4.101 34 N HA 0.257 4.997 4.740 -0.000 0.000 0.182 34 N C -1.747 173.860 175.510 0.162 0.000 1.306 34 N CA -0.369 52.809 53.050 0.214 0.000 0.883 34 N CB 0.536 39.103 38.487 0.134 0.000 1.686 34 N HN 0.343 nan 8.380 nan 0.000 0.801 35 R N 2.463 123.052 120.500 0.147 0.000 2.538 35 R HA 0.375 4.715 4.340 -0.000 0.000 0.292 35 R C -0.693 175.644 176.300 0.063 0.000 1.008 35 R CA -0.624 55.531 56.100 0.092 0.000 0.896 35 R CB 1.283 31.602 30.300 0.032 0.000 1.187 35 R HN 0.477 nan 8.270 nan 0.000 0.440 36 K N 2.075 122.535 120.400 0.099 0.000 2.451 36 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 36 K C 0.521 177.168 176.600 0.077 0.000 1.020 36 K CA 0.109 56.466 56.287 0.117 0.000 1.008 36 K CB 0.630 33.213 32.500 0.138 0.000 0.917 36 K HN 0.437 nan 8.250 nan 0.000 0.478 37 V N 0.701 120.676 119.914 0.101 0.000 3.076 37 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 37 V C -1.817 174.435 176.094 0.263 0.000 1.346 37 V CA -0.946 61.414 62.300 0.100 0.000 1.056 37 V CB 1.733 33.537 31.823 -0.031 0.000 1.093 37 V HN 0.850 nan 8.190 nan 0.000 0.468 38 Y N 0.161 120.516 120.300 0.091 0.000 2.457 38 Y HA 0.812 5.362 4.550 -0.000 0.000 0.322 38 Y C -1.295 174.657 175.900 0.086 0.000 1.218 38 Y CA -0.541 57.597 58.100 0.062 0.000 1.116 38 Y CB 0.784 39.258 38.460 0.022 0.000 1.335 38 Y HN 1.533 nan 8.280 nan 0.000 0.452 39 V N 0.205 120.262 119.914 0.238 0.000 3.126 39 V HA 0.636 4.756 4.120 -0.000 0.000 0.314 39 V C -0.555 175.629 176.094 0.150 0.000 1.138 39 V CA -0.664 61.735 62.300 0.164 0.000 1.034 39 V CB 2.013 34.024 31.823 0.314 0.000 1.075 39 V HN 1.020 nan 8.190 nan 0.000 0.442 40 D N 0.223 120.686 120.400 0.105 0.000 2.357 40 D HA 0.192 4.832 4.640 -0.000 0.000 0.242 40 D C 0.631 177.013 176.300 0.137 0.000 1.153 40 D CA 0.151 54.202 54.000 0.085 0.000 0.918 40 D CB 1.756 42.596 40.800 0.065 0.000 1.181 40 D HN 0.663 nan 8.370 nan 0.000 0.435 41 L N 2.654 123.929 121.223 0.087 0.000 1.995 41 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 41 L C 2.523 179.480 176.870 0.145 0.000 1.098 41 L CA 0.539 55.431 54.840 0.087 0.000 0.762 41 L CB -0.501 41.571 42.059 0.022 0.000 0.900 41 L HN 0.372 nan 8.230 nan 0.000 0.441 42 V N -0.041 119.932 119.914 0.098 0.000 2.660 42 V HA -0.328 3.792 4.120 -0.000 0.000 0.257 42 V C 2.340 178.506 176.094 0.121 0.000 1.088 42 V CA 2.343 64.703 62.300 0.100 0.000 1.106 42 V CB -0.439 31.424 31.823 0.067 0.000 0.686 42 V HN 0.649 nan 8.190 nan 0.000 0.481 43 E N -0.988 119.291 120.200 0.131 0.000 2.046 43 E HA -0.227 4.123 4.350 -0.000 0.000 0.190 43 E C 2.075 178.767 176.600 0.153 0.000 0.982 43 E CA 1.619 58.094 56.400 0.125 0.000 0.800 43 E CB -0.337 29.436 29.700 0.123 0.000 0.756 43 E HN 0.678 nan 8.360 nan 0.000 0.449 44 F N 2.224 122.218 119.950 0.074 0.000 2.039 44 F HA -0.187 4.340 4.527 -0.000 0.000 0.294 44 F C 2.062 177.929 175.800 0.110 0.000 1.130 44 F CA 2.071 60.132 58.000 0.101 0.000 1.189 44 F CB -0.680 38.373 39.000 0.088 0.000 0.983 44 F HN 0.044 nan 8.300 nan 0.000 0.471 45 D N 0.639 121.309 120.400 0.450 0.000 2.421 45 D HA -0.310 4.330 4.640 -0.000 0.000 0.195 45 D C 2.124 178.527 176.300 0.172 0.000 1.022 45 D CA 2.563 56.750 54.000 0.312 0.000 0.871 45 D CB -0.430 40.484 40.800 0.191 0.000 1.026 45 D HN 0.332 nan 8.370 nan 0.000 0.462 46 K N -0.321 120.147 120.400 0.114 0.000 2.071 46 K HA -0.215 4.105 4.320 -0.000 0.000 0.217 46 K C 2.289 178.907 176.600 0.028 0.000 1.054 46 K CA 1.813 58.146 56.287 0.076 0.000 0.937 46 K CB -0.647 31.897 32.500 0.073 0.000 0.719 46 K HN 0.108 nan 8.250 nan 0.000 0.454 47 V N 0.715 120.610 119.914 -0.030 0.000 2.255 47 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 47 V C 2.039 177.940 176.094 -0.322 0.000 1.051 47 V CA 1.991 64.196 62.300 -0.158 0.000 1.018 47 V CB -0.471 31.222 31.823 -0.216 0.000 0.641 47 V HN 0.240 nan 8.190 nan 0.000 0.445 48 F N 0.511 120.229 119.950 -0.386 0.000 2.206 48 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 48 F C 2.560 178.284 175.800 -0.128 0.000 1.090 48 F CA 1.254 59.086 58.000 -0.281 0.000 1.323 48 F CB -0.242 38.668 39.000 -0.150 0.000 1.028 48 F HN -0.062 nan 8.300 nan 0.000 0.492 49 R N 0.389 121.001 120.500 0.187 0.000 2.117 49 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 49 R C 2.001 178.319 176.300 0.031 0.000 1.143 49 R CA 1.798 57.986 56.100 0.147 0.000 0.968 49 R CB -0.755 29.615 30.300 0.117 0.000 0.863 49 R HN 0.492 nan 8.270 nan 0.000 0.444 50 Q N -1.561 118.197 119.800 -0.069 0.000 2.388 50 Q HA 0.192 4.532 4.340 -0.000 0.000 0.204 50 Q C 2.124 177.985 176.000 -0.232 0.000 0.946 50 Q CA 0.600 56.361 55.803 -0.070 0.000 0.880 50 Q CB 0.019 28.788 28.738 0.051 0.000 0.997 50 Q HN 0.246 nan 8.270 nan 0.000 0.552 51 A N 1.149 123.580 122.820 -0.648 0.000 1.883 51 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 51 A C 1.412 178.676 177.584 -0.532 0.000 1.186 51 A CA 1.536 53.079 52.037 -0.824 0.000 0.624 51 A CB -0.597 17.675 19.000 -1.212 0.000 0.822 51 A HN 0.364 nan 8.150 nan 0.000 0.444 52 S N -1.843 113.356 115.700 -0.835 0.000 3.949 52 S HA -0.267 4.203 4.470 -0.000 0.000 0.626 52 S C -0.213 173.641 174.600 -1.242 0.000 2.168 52 S CA 1.704 59.204 58.200 -1.167 0.000 4.124 52 S CB -1.695 61.273 63.200 -0.386 0.000 0.220 52 S HN 1.625 nan 8.310 nan 0.000 0.750 53 I N 0.760 120.711 120.570 -1.031 0.000 2.782 53 I HA 0.676 4.846 4.170 -0.000 0.000 0.279 53 I C 0.229 175.840 176.117 -0.844 0.000 1.247 53 I CA -0.279 60.600 61.300 -0.702 0.000 1.062 53 I CB 0.856 38.610 38.000 -0.409 0.000 1.421 53 I HN 0.631 nan 8.210 nan 0.000 0.558 54 H N 0.055 119.081 119.070 -0.073 0.000 1.829 54 H HA 0.234 4.790 4.556 -0.000 0.000 0.154 54 H C -0.140 175.196 175.328 0.013 0.000 0.995 54 H CA -0.114 55.936 56.048 0.005 0.000 0.966 54 H CB 0.538 30.321 29.762 0.036 0.000 0.844 54 H HN 0.387 nan 8.280 nan 0.000 0.340 55 H N 3.490 122.624 119.070 0.107 0.000 2.556 55 H HA 0.299 4.855 4.556 -0.000 0.000 0.310 55 H C 0.019 175.379 175.328 0.054 0.000 1.057 55 H CA -0.336 55.777 56.048 0.107 0.000 1.264 55 H CB 0.964 30.860 29.762 0.224 0.000 1.404 55 H HN -0.102 nan 8.280 nan 0.000 0.462 56 V N 5.939 125.930 119.914 0.127 0.000 3.005 56 V HA -0.197 3.923 4.120 -0.000 0.000 0.287 56 V C 0.877 177.055 176.094 0.140 0.000 1.344 56 V CA 0.710 63.068 62.300 0.097 0.000 1.410 56 V CB -0.043 31.804 31.823 0.040 0.000 0.913 56 V HN 0.515 nan 8.190 nan 0.000 0.525 57 I N 3.575 124.176 120.570 0.052 0.000 2.436 57 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 57 I C -0.149 175.948 176.117 -0.033 0.000 1.010 57 I CA -0.606 60.703 61.300 0.015 0.000 1.098 57 I CB 1.494 39.464 38.000 -0.050 0.000 1.266 57 I HN 0.287 nan 8.210 nan 0.000 0.434 58 V N 6.967 126.867 119.914 -0.023 0.000 2.455 58 V HA 0.260 4.380 4.120 -0.000 0.000 0.273 58 V C 0.385 176.420 176.094 -0.099 0.000 1.045 58 V CA -0.414 61.856 62.300 -0.050 0.000 0.976 58 V CB 1.282 33.089 31.823 -0.026 0.000 0.993 58 V HN 0.430 nan 8.190 nan 0.000 0.475 59 L N 5.454 126.598 121.223 -0.131 0.000 2.262 59 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 59 L C 0.422 177.231 176.870 -0.102 0.000 1.035 59 L CA -0.168 54.569 54.840 -0.172 0.000 0.820 59 L CB 0.974 42.870 42.059 -0.271 0.000 1.204 59 L HN 0.665 nan 8.230 nan 0.000 0.424 60 E N 5.009 125.159 120.200 -0.084 0.000 1.924 60 E HA 0.231 4.581 4.350 -0.000 0.000 0.261 60 E C -0.785 175.773 176.600 -0.071 0.000 1.088 60 E CA -0.624 55.737 56.400 -0.064 0.000 0.909 60 E CB 0.724 30.389 29.700 -0.059 0.000 1.112 60 E HN 0.329 nan 8.360 nan 0.000 0.425 61 L N 3.503 124.710 121.223 -0.027 0.000 2.380 61 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 61 L C -1.309 175.542 176.870 -0.030 0.000 1.138 61 L CA -1.926 52.938 54.840 0.040 0.000 0.832 61 L CB -0.121 42.108 42.059 0.284 0.000 1.124 61 L HN 0.158 nan 8.230 nan 0.000 0.454 62 P HA -0.242 nan 4.420 nan 0.000 0.211 62 P C -0.308 176.915 177.300 -0.128 0.000 0.948 62 P CA 1.378 64.365 63.100 -0.188 0.000 1.010 62 P CB 0.024 31.596 31.700 -0.213 0.000 0.737 63 D N -0.313 120.001 120.400 -0.144 0.000 2.389 63 D HA 0.216 4.856 4.640 -0.000 0.000 0.278 63 D C 1.636 177.889 176.300 -0.079 0.000 1.398 63 D CA 1.525 55.449 54.000 -0.127 0.000 1.090 63 D CB -0.960 39.728 40.800 -0.186 0.000 1.108 63 D HN 0.323 nan 8.370 nan 0.000 0.532 64 G N 2.861 111.623 108.800 -0.064 0.000 3.947 64 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.365 64 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.365 64 G C 0.289 175.172 174.900 -0.029 0.000 1.532 64 G CA 0.313 45.387 45.100 -0.044 0.000 1.426 64 G HN 0.581 nan 8.290 nan 0.000 0.794 65 Q N 0.721 120.514 119.800 -0.013 0.000 3.389 65 Q HA 0.043 4.383 4.340 -0.000 0.000 0.348 65 Q C 0.055 176.055 176.000 0.001 0.000 1.414 65 Q CA 1.477 57.286 55.803 0.011 0.000 0.848 65 Q CB -0.204 28.571 28.738 0.061 0.000 1.262 65 Q HN 0.720 nan 8.270 nan 0.000 0.561 66 S N 3.546 119.241 115.700 -0.009 0.000 2.745 66 S HA 0.526 4.996 4.470 -0.000 0.000 0.283 66 S C -1.084 173.501 174.600 -0.024 0.000 1.170 66 S CA -0.696 57.490 58.200 -0.023 0.000 1.119 66 S CB 0.327 63.511 63.200 -0.027 0.000 1.035 66 S HN 0.343 nan 8.310 nan 0.000 0.483 67 L N 6.053 127.255 121.223 -0.034 0.000 2.330 67 L HA 0.763 5.103 4.340 -0.000 0.000 0.271 67 L C -2.209 174.627 176.870 -0.056 0.000 1.013 67 L CA -2.014 52.803 54.840 -0.037 0.000 0.816 67 L CB 1.550 43.592 42.059 -0.029 0.000 1.287 67 L HN 0.387 nan 8.230 nan 0.000 0.435 68 P HA 0.531 nan 4.420 nan 0.000 0.296 68 P C -1.281 175.990 177.300 -0.048 0.000 1.301 68 P CA -0.357 62.715 63.100 -0.046 0.000 0.862 68 P CB 2.001 33.676 31.700 -0.041 0.000 1.046 69 T N -0.266 114.267 114.554 -0.034 0.000 2.792 69 T HA 0.635 4.985 4.350 -0.000 0.000 0.303 69 T C -1.084 173.647 174.700 0.051 0.000 1.310 69 T CA -0.844 61.261 62.100 0.008 0.000 1.007 69 T CB 0.972 69.869 68.868 0.048 0.000 1.335 69 T HN 0.200 nan 8.240 nan 0.000 0.504 70 L N 1.758 123.046 121.223 0.108 0.000 2.406 70 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 70 L C -0.306 176.693 176.870 0.214 0.000 0.980 70 L CA -1.383 53.531 54.840 0.123 0.000 0.831 70 L CB 2.226 44.337 42.059 0.087 0.000 1.253 70 L HN 0.610 nan 8.230 nan 0.000 0.406 71 V N 3.777 123.818 119.914 0.212 0.000 2.540 71 V HA 0.022 4.142 4.120 -0.000 0.000 0.297 71 V C 1.378 177.547 176.094 0.125 0.000 1.024 71 V CA -0.046 62.379 62.300 0.210 0.000 1.105 71 V CB 0.666 32.707 31.823 0.364 0.000 0.938 71 V HN 0.743 nan 8.190 nan 0.000 0.482 72 R N 2.792 123.326 120.500 0.057 0.000 2.127 72 R HA 0.101 4.441 4.340 -0.000 0.000 0.217 72 R C 0.588 176.921 176.300 0.055 0.000 1.074 72 R CA 0.741 56.884 56.100 0.070 0.000 0.991 72 R CB 0.180 30.503 30.300 0.039 0.000 0.895 72 R HN 1.010 nan 8.270 nan 0.000 0.450 73 Q N -2.179 117.636 119.800 0.024 0.000 2.791 73 Q HA 0.294 4.634 4.340 -0.000 0.000 0.280 73 Q C -1.672 174.302 176.000 -0.043 0.000 0.928 73 Q CA -0.720 55.092 55.803 0.015 0.000 0.819 73 Q CB 1.339 30.091 28.738 0.022 0.000 1.552 73 Q HN -0.181 nan 8.270 nan 0.000 0.410 74 V N 1.869 121.747 119.914 -0.061 0.000 2.443 74 V HA 0.389 4.509 4.120 -0.000 0.000 0.293 74 V C -1.042 174.990 176.094 -0.104 0.000 1.021 74 V CA -0.778 61.428 62.300 -0.157 0.000 0.848 74 V CB 1.576 33.232 31.823 -0.279 0.000 0.998 74 V HN 0.724 nan 8.190 nan 0.000 0.424 75 N N 4.976 123.627 118.700 -0.082 0.000 2.488 75 N HA 0.519 5.259 4.740 -0.000 0.000 0.274 75 N C -0.918 174.543 175.510 -0.082 0.000 1.111 75 N CA -0.471 52.544 53.050 -0.060 0.000 0.974 75 N CB 0.847 39.311 38.487 -0.037 0.000 1.089 75 N HN 0.378 nan 8.380 nan 0.000 0.465 76 L N 1.296 122.479 121.223 -0.068 0.000 2.325 76 L HA 0.298 4.638 4.340 -0.000 0.000 0.278 76 L C 0.174 177.012 176.870 -0.054 0.000 1.023 76 L CA -0.665 54.135 54.840 -0.067 0.000 0.811 76 L CB 1.267 43.294 42.059 -0.054 0.000 1.249 76 L HN 0.605 nan 8.230 nan 0.000 0.431 77 D N 2.913 123.280 120.400 -0.054 0.000 2.416 77 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 77 D C 1.118 177.397 176.300 -0.035 0.000 1.250 77 D CA -0.179 53.794 54.000 -0.044 0.000 0.967 77 D CB 0.735 41.508 40.800 -0.045 0.000 1.059 77 D HN 0.259 nan 8.370 nan 0.000 0.512 78 K N 2.952 123.333 120.400 -0.032 0.000 2.007 78 K HA -0.257 4.063 4.320 -0.000 0.000 0.231 78 K C 0.961 177.548 176.600 -0.021 0.000 1.044 78 K CA 1.519 57.791 56.287 -0.025 0.000 0.996 78 K CB -0.941 31.545 32.500 -0.024 0.000 0.738 78 K HN 0.645 nan 8.250 nan 0.000 0.447 79 R N 1.971 122.459 120.500 -0.021 0.000 2.543 79 R HA 0.123 4.463 4.340 -0.000 0.000 0.277 79 R C -0.067 176.222 176.300 -0.019 0.000 1.074 79 R CA -0.334 55.756 56.100 -0.017 0.000 1.076 79 R CB 0.619 30.909 30.300 -0.017 0.000 0.993 79 R HN 0.132 nan 8.270 nan 0.000 0.459 80 R N 2.152 122.642 120.500 -0.016 0.000 3.084 80 R HA -0.152 4.188 4.340 -0.000 0.000 0.258 80 R C -0.782 175.506 176.300 -0.020 0.000 0.914 80 R CA 1.088 57.178 56.100 -0.016 0.000 0.646 80 R CB -1.169 29.120 30.300 -0.018 0.000 1.330 80 R HN 1.033 nan 8.270 nan 0.000 0.465 81 R N 1.046 121.535 120.500 -0.018 0.000 2.538 81 R HA 0.173 4.513 4.340 -0.000 0.000 0.273 81 R C 0.339 176.623 176.300 -0.027 0.000 0.967 81 R CA 0.582 56.669 56.100 -0.022 0.000 1.101 81 R CB 0.591 30.883 30.300 -0.014 0.000 0.908 81 R HN 0.585 nan 8.270 nan 0.000 0.411 82 R N 1.938 122.413 120.500 -0.041 0.000 3.791 82 R HA 0.094 4.434 4.340 -0.000 0.000 0.261 82 R C -3.002 173.248 176.300 -0.084 0.000 0.979 82 R CA -1.188 54.879 56.100 -0.054 0.000 1.020 82 R CB 1.280 31.553 30.300 -0.045 0.000 1.256 82 R HN 0.652 nan 8.270 nan 0.000 0.563 83 P HA 0.075 nan 4.420 nan 0.000 0.271 83 P C -0.675 176.533 177.300 -0.153 0.000 1.216 83 P CA 0.199 63.191 63.100 -0.179 0.000 0.776 83 P CB 1.122 32.647 31.700 -0.292 0.000 0.881 84 E N 0.598 120.719 120.200 -0.132 0.000 2.228 84 E HA 0.021 4.371 4.350 -0.000 0.000 0.197 84 E C 0.364 176.938 176.600 -0.044 0.000 0.909 84 E CA 0.462 56.814 56.400 -0.080 0.000 0.911 84 E CB 0.367 30.038 29.700 -0.050 0.000 0.887 84 E HN 0.593 nan 8.360 nan 0.000 0.481 85 H N -0.273 118.676 119.070 -0.201 0.000 3.085 85 H HA 0.323 4.879 4.556 -0.000 0.000 0.356 85 H C -1.617 173.548 175.328 -0.270 0.000 1.178 85 H CA -0.659 55.266 56.048 -0.206 0.000 1.214 85 H CB 1.674 31.357 29.762 -0.131 0.000 1.881 85 H HN -0.044 nan 8.280 nan 0.000 0.538 86 V N 1.779 121.276 119.914 -0.695 0.000 2.760 86 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 86 V C -1.208 174.419 176.094 -0.779 0.000 1.077 86 V CA -0.853 61.077 62.300 -0.617 0.000 0.910 86 V CB 2.015 33.391 31.823 -0.745 0.000 1.008 86 V HN 0.772 nan 8.190 nan 0.000 0.424 87 D N 3.197 123.290 120.400 -0.512 0.000 2.362 87 D HA 0.630 5.270 4.640 -0.000 0.000 0.247 87 D C -0.885 175.061 176.300 -0.590 0.000 1.050 87 D CA -0.547 53.186 54.000 -0.445 0.000 0.839 87 D CB 1.611 42.451 40.800 0.066 0.000 1.283 87 D HN 0.452 nan 8.370 nan 0.000 0.477 88 F N 0.532 120.373 119.950 -0.182 0.000 2.443 88 F HA 0.354 4.881 4.527 -0.000 0.000 0.335 88 F C 0.145 175.781 175.800 -0.274 0.000 1.104 88 F CA -1.288 56.635 58.000 -0.129 0.000 1.013 88 F CB 1.547 40.525 39.000 -0.036 0.000 1.136 88 F HN 0.256 nan 8.300 nan 0.000 0.470 89 F N 3.970 123.835 119.950 -0.141 0.000 2.350 89 F HA 0.460 4.987 4.527 -0.000 0.000 0.365 89 F C -0.369 175.413 175.800 -0.031 0.000 1.122 89 F CA -1.007 56.888 58.000 -0.175 0.000 1.139 89 F CB 0.547 39.518 39.000 -0.049 0.000 1.220 89 F HN 0.104 nan 8.300 nan 0.000 0.499 90 V N 7.453 127.519 119.914 0.254 0.000 2.421 90 V HA -0.052 4.068 4.120 -0.000 0.000 0.271 90 V C 0.086 176.082 176.094 -0.163 0.000 1.031 90 V CA -0.369 61.958 62.300 0.044 0.000 1.032 90 V CB 0.148 32.029 31.823 0.097 0.000 1.009 90 V HN 0.470 nan 8.190 nan 0.000 0.477 91 L N 4.691 125.747 121.223 -0.277 0.000 2.436 91 L HA 0.426 4.766 4.340 -0.000 0.000 0.265 91 L C 1.141 177.910 176.870 -0.168 0.000 1.168 91 L CA 0.725 55.347 54.840 -0.363 0.000 0.815 91 L CB 0.146 42.029 42.059 -0.293 0.000 1.109 91 L HN 0.534 nan 8.230 nan 0.000 0.462 92 S N 0.120 115.737 115.700 -0.138 0.000 2.460 92 S HA 0.119 4.589 4.470 -0.000 0.000 0.185 92 S C 0.624 175.192 174.600 -0.054 0.000 0.908 92 S CA 0.869 59.037 58.200 -0.052 0.000 0.894 92 S CB -0.059 63.143 63.200 0.002 0.000 0.855 92 S HN 1.061 nan 8.310 nan 0.000 0.574 93 D N -1.948 118.423 120.400 -0.048 0.000 2.075 93 D HA 0.080 4.720 4.640 -0.000 0.000 0.680 93 D C -0.298 175.984 176.300 -0.030 0.000 0.749 93 D CA -0.304 53.671 54.000 -0.040 0.000 1.219 93 D CB -0.559 40.224 40.800 -0.028 0.000 1.394 93 D HN 0.173 nan 8.370 nan 0.000 0.388 94 E N 1.308 121.497 120.200 -0.018 0.000 2.422 94 E HA 0.219 4.569 4.350 -0.000 0.000 0.260 94 E C -2.175 174.417 176.600 -0.012 0.000 1.108 94 E CA -1.546 54.854 56.400 0.000 0.000 0.943 94 E CB -0.058 29.660 29.700 0.029 0.000 0.961 94 E HN 0.105 nan 8.360 nan 0.000 0.443 95 P HA -0.015 nan 4.420 nan 0.000 0.257 95 P C -0.503 176.805 177.300 0.013 0.000 1.269 95 P CA 0.151 63.253 63.100 0.003 0.000 1.122 95 P CB 0.068 31.776 31.700 0.012 0.000 1.285 96 V N 3.172 123.074 119.914 -0.020 0.000 2.872 96 V HA -0.040 4.080 4.120 -0.000 0.000 0.307 96 V C 0.997 177.126 176.094 0.059 0.000 1.072 96 V CA 0.440 62.731 62.300 -0.015 0.000 1.148 96 V CB 0.489 32.243 31.823 -0.116 0.000 0.954 96 V HN 0.380 nan 8.190 nan 0.000 0.490 97 E N 5.033 125.320 120.200 0.145 0.000 2.081 97 E HA 0.616 4.966 4.350 -0.000 0.000 0.281 97 E C -0.486 176.220 176.600 0.178 0.000 0.986 97 E CA -0.387 56.094 56.400 0.135 0.000 0.796 97 E CB 0.810 30.599 29.700 0.148 0.000 1.085 97 E HN 0.592 nan 8.360 nan 0.000 0.398 98 M N 1.792 121.475 119.600 0.138 0.000 2.924 98 M HA 0.509 4.989 4.480 -0.000 0.000 0.271 98 M C -1.366 175.082 176.300 0.248 0.000 1.280 98 M CA -0.890 54.557 55.300 0.246 0.000 0.813 98 M CB 1.416 34.134 32.600 0.197 0.000 1.658 98 M HN 0.189 nan 8.290 nan 0.000 0.467 99 Y N -0.318 120.043 120.300 0.102 0.000 2.419 99 Y HA 0.794 5.344 4.550 -0.000 0.000 0.328 99 Y C -0.586 175.402 175.900 0.147 0.000 1.162 99 Y CA -1.322 56.852 58.100 0.123 0.000 1.174 99 Y CB 2.008 40.572 38.460 0.173 0.000 1.228 99 Y HN 0.425 nan 8.280 nan 0.000 0.473 100 V N 3.813 123.879 119.914 0.255 0.000 2.483 100 V HA 0.298 4.418 4.120 -0.000 0.000 0.297 100 V C -2.306 173.841 176.094 0.089 0.000 1.027 100 V CA -2.474 59.914 62.300 0.147 0.000 0.855 100 V CB 1.524 33.387 31.823 0.067 0.000 0.995 100 V HN 0.583 nan 8.190 nan 0.000 0.424 101 P HA 0.040 nan 4.420 nan 0.000 0.272 101 P C -0.955 176.309 177.300 -0.060 0.000 1.225 101 P CA 0.041 63.073 63.100 -0.114 0.000 0.800 101 P CB 0.427 32.001 31.700 -0.211 0.000 0.894 102 L N 1.647 122.791 121.223 -0.132 0.000 2.409 102 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 102 L C 0.089 176.696 176.870 -0.440 0.000 0.980 102 L CA 0.027 54.673 54.840 -0.324 0.000 0.826 102 L CB 1.639 43.432 42.059 -0.443 0.000 1.268 102 L HN 0.194 nan 8.230 nan 0.000 0.407 103 R N 4.447 124.641 120.500 -0.509 0.000 2.346 103 R HA 0.317 4.657 4.340 -0.000 0.000 0.309 103 R C -1.020 175.038 176.300 -0.403 0.000 1.119 103 R CA -0.406 55.433 56.100 -0.435 0.000 1.112 103 R CB 0.258 30.224 30.300 -0.557 0.000 1.132 103 R HN 0.350 nan 8.270 nan 0.000 0.538 104 F N 2.233 122.135 119.950 -0.080 0.000 2.678 104 F HA 0.027 4.554 4.527 -0.000 0.000 0.358 104 F C 0.983 176.751 175.800 -0.053 0.000 1.256 104 F CA -0.314 57.657 58.000 -0.048 0.000 1.278 104 F CB 0.224 39.207 39.000 -0.028 0.000 1.681 104 F HN 0.164 nan 8.300 nan 0.000 0.661 105 V N 2.680 122.600 119.914 0.010 0.000 2.555 105 V HA 0.739 4.859 4.120 -0.000 0.000 0.286 105 V C 0.333 176.443 176.094 0.027 0.000 1.044 105 V CA 0.171 62.470 62.300 -0.002 0.000 1.026 105 V CB 0.575 32.368 31.823 -0.051 0.000 0.981 105 V HN 0.838 nan 8.190 nan 0.000 0.480 106 G N 3.873 112.688 108.800 0.025 0.000 3.373 106 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.685 106 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.685 106 G C -0.248 174.671 174.900 0.031 0.000 1.166 106 G CA -0.278 44.836 45.100 0.024 0.000 1.063 106 G HN 1.961 nan 8.290 nan 0.000 0.481 107 T N 2.928 117.494 114.554 0.020 0.000 2.754 107 T HA 0.533 4.883 4.350 -0.000 0.000 0.282 107 T C -0.546 174.161 174.700 0.012 0.000 0.923 107 T CA -0.364 61.745 62.100 0.015 0.000 1.164 107 T CB 1.023 69.895 68.868 0.008 0.000 0.873 107 T HN 0.638 nan 8.240 nan 0.000 0.537 108 P HA 0.035 nan 4.420 nan 0.000 0.274 108 P C 0.938 178.238 177.300 0.001 0.000 1.248 108 P CA -0.107 62.996 63.100 0.006 0.000 0.827 108 P CB 0.296 31.995 31.700 -0.002 0.000 0.972 109 A N 0.763 123.583 122.820 -0.001 0.000 2.582 109 A HA 0.233 4.553 4.320 -0.000 0.000 0.183 109 A C 1.586 179.167 177.584 -0.005 0.000 1.414 109 A CA 1.030 53.065 52.037 -0.002 0.000 0.708 109 A CB -1.793 17.205 19.000 -0.003 0.000 1.020 109 A HN 0.749 nan 8.150 nan 0.000 0.517 110 G N -0.981 107.814 108.800 -0.007 0.000 2.019 110 G HA2 0.094 4.054 3.960 -0.000 0.000 0.240 110 G HA3 0.094 4.054 3.960 -0.000 0.000 0.240 110 G C -0.029 174.866 174.900 -0.008 0.000 0.699 110 G CA 0.847 45.941 45.100 -0.009 0.000 1.045 110 G HN 1.512 nan 8.290 nan 0.000 0.365 111 V N 1.977 121.888 119.914 -0.006 0.000 3.139 111 V HA 0.801 4.921 4.120 -0.000 0.000 0.310 111 V C 1.824 177.916 176.094 -0.004 0.000 1.260 111 V CA 0.411 62.708 62.300 -0.004 0.000 1.064 111 V CB 1.499 33.321 31.823 -0.003 0.000 1.160 111 V HN 1.018 nan 8.190 nan 0.000 0.470 112 R N 0.065 120.564 120.500 -0.003 0.000 1.625 112 R HA -0.381 3.959 4.340 -0.000 0.000 0.111 112 R C 1.688 177.986 176.300 -0.003 0.000 0.948 112 R CA 3.682 59.781 56.100 -0.002 0.000 0.424 112 R CB -2.015 28.284 30.300 -0.002 0.000 0.571 112 R HN 1.757 nan 8.270 nan 0.000 0.263 113 A N -0.810 122.008 122.820 -0.003 0.000 1.883 113 A HA -0.166 4.154 4.320 -0.000 0.000 0.226 113 A C 1.848 179.430 177.584 -0.004 0.000 1.512 113 A CA 3.598 55.633 52.037 -0.003 0.000 0.738 113 A CB -1.175 17.823 19.000 -0.004 0.000 0.848 113 A HN 1.595 nan 8.150 nan 0.000 0.477 114 G N -3.374 105.423 108.800 -0.005 0.000 3.698 114 G HA2 0.433 4.393 3.960 -0.000 0.000 0.222 114 G HA3 0.433 4.393 3.960 -0.000 0.000 0.222 114 G C 0.514 175.409 174.900 -0.008 0.000 0.908 114 G CA 0.191 45.287 45.100 -0.006 0.000 1.077 114 G HN 1.364 nan 8.290 nan 0.000 0.709 115 G N -0.396 108.399 108.800 -0.009 0.000 2.630 115 G HA2 0.547 4.507 3.960 -0.000 0.000 0.236 115 G HA3 0.547 4.507 3.960 -0.000 0.000 0.236 115 G C -0.185 174.705 174.900 -0.016 0.000 1.248 115 G CA 0.503 45.595 45.100 -0.013 0.000 0.844 115 G HN 1.030 nan 8.290 nan 0.000 0.588 116 V N 1.483 121.384 119.914 -0.021 0.000 2.888 116 V HA 0.528 4.648 4.120 -0.000 0.000 0.309 116 V C 0.081 176.151 176.094 -0.040 0.000 1.114 116 V CA -0.796 61.487 62.300 -0.027 0.000 0.940 116 V CB 1.571 33.380 31.823 -0.024 0.000 1.021 116 V HN 0.883 nan 8.190 nan 0.000 0.426 117 L N 1.243 122.433 121.223 -0.056 0.000 2.317 117 L HA 0.807 5.147 4.340 -0.000 0.000 0.281 117 L C -0.550 176.253 176.870 -0.111 0.000 1.024 117 L CA -0.521 54.266 54.840 -0.089 0.000 0.810 117 L CB 1.730 43.722 42.059 -0.111 0.000 1.240 117 L HN 0.700 nan 8.230 nan 0.000 0.427 118 Q N 1.738 121.464 119.800 -0.123 0.000 2.340 118 Q HA 0.140 4.480 4.340 -0.000 0.000 0.259 118 Q C 0.311 176.192 176.000 -0.197 0.000 0.964 118 Q CA -0.400 55.333 55.803 -0.117 0.000 0.900 118 Q CB 1.504 30.202 28.738 -0.066 0.000 1.228 118 Q HN 0.843 nan 8.270 nan 0.000 0.449 119 E N 3.866 123.944 120.200 -0.203 0.000 2.482 119 E HA -0.028 4.322 4.350 -0.000 0.000 0.200 119 E C -0.374 176.186 176.600 -0.067 0.000 1.147 119 E CA 0.017 56.254 56.400 -0.273 0.000 0.912 119 E CB -0.375 29.258 29.700 -0.111 0.000 0.938 119 E HN 0.589 nan 8.360 nan 0.000 0.519 120 I N 2.809 123.359 120.570 -0.034 0.000 3.467 120 I HA -0.304 3.866 4.170 -0.000 0.000 0.340 120 I C -0.072 176.174 176.117 0.215 0.000 1.165 120 I CA 1.274 62.611 61.300 0.060 0.000 1.746 120 I CB -1.160 36.877 38.000 0.061 0.000 1.220 120 I HN 0.564 nan 8.210 nan 0.000 0.433 121 H N 3.472 122.606 119.070 0.107 0.000 3.286 121 H HA -0.128 4.428 4.556 -0.000 0.000 0.358 121 H C 1.161 176.628 175.328 0.231 0.000 1.143 121 H CA -0.007 56.142 56.048 0.168 0.000 1.147 121 H CB -0.177 29.688 29.762 0.171 0.000 1.568 121 H HN 0.652 nan 8.280 nan 0.000 0.401 122 R N 1.546 122.256 120.500 0.350 0.000 2.395 122 R HA -0.065 4.275 4.340 -0.000 0.000 0.203 122 R C -0.029 176.427 176.300 0.259 0.000 1.076 122 R CA 1.637 57.921 56.100 0.307 0.000 1.059 122 R CB 0.106 30.529 30.300 0.206 0.000 0.860 122 R HN 0.654 nan 8.270 nan 0.000 0.476 123 D N -2.450 118.111 120.400 0.268 0.000 3.250 123 D HA 0.120 4.760 4.640 -0.000 0.000 0.360 123 D C -0.931 175.402 176.300 0.054 0.000 1.486 123 D CA -0.670 53.423 54.000 0.155 0.000 0.835 123 D CB 0.572 41.494 40.800 0.203 0.000 1.444 123 D HN -0.018 nan 8.370 nan 0.000 0.513 124 I N -0.781 119.816 120.570 0.045 0.000 2.918 124 I HA 0.492 4.662 4.170 -0.000 0.000 0.301 124 I C -1.749 174.228 176.117 -0.234 0.000 1.312 124 I CA -1.246 59.946 61.300 -0.181 0.000 1.007 124 I CB 1.836 39.694 38.000 -0.237 0.000 1.281 124 I HN 0.573 nan 8.210 nan 0.000 0.440 125 L N 7.551 128.423 121.223 -0.584 0.000 2.436 125 L HA 0.724 5.064 4.340 -0.000 0.000 0.265 125 L C -0.955 175.762 176.870 -0.255 0.000 1.168 125 L CA 0.171 54.619 54.840 -0.653 0.000 0.815 125 L CB 1.457 43.031 42.059 -0.808 0.000 1.109 125 L HN 0.413 nan 8.230 nan 0.000 0.462 126 V N 0.680 120.511 119.914 -0.139 0.000 3.023 126 V HA 0.490 4.610 4.120 -0.000 0.000 0.294 126 V C -0.910 175.167 176.094 -0.028 0.000 1.324 126 V CA -1.243 61.016 62.300 -0.068 0.000 0.979 126 V CB 1.499 33.294 31.823 -0.047 0.000 1.093 126 V HN 0.699 nan 8.190 nan 0.000 0.434 127 K N 1.980 122.368 120.400 -0.020 0.000 2.276 127 K HA 0.811 5.131 4.320 -0.000 0.000 0.285 127 K C -0.689 175.907 176.600 -0.007 0.000 1.062 127 K CA -0.247 56.038 56.287 -0.003 0.000 0.918 127 K CB 1.662 34.162 32.500 -0.000 0.000 1.055 127 K HN 0.739 nan 8.250 nan 0.000 0.477 128 V N 1.133 121.044 119.914 -0.005 0.000 3.253 128 V HA 0.371 4.491 4.120 -0.000 0.000 0.300 128 V C -1.550 174.532 176.094 -0.020 0.000 1.398 128 V CA -0.665 61.625 62.300 -0.016 0.000 1.067 128 V CB 2.497 34.306 31.823 -0.023 0.000 1.102 128 V HN 0.745 nan 8.190 nan 0.000 0.455 129 S N 1.857 117.540 115.700 -0.028 0.000 2.525 129 S HA 0.592 5.062 4.470 -0.000 0.000 0.290 129 S C -1.890 172.681 174.600 -0.048 0.000 1.152 129 S CA -1.223 56.956 58.200 -0.034 0.000 1.072 129 S CB 1.685 64.867 63.200 -0.029 0.000 1.027 129 S HN 0.655 nan 8.310 nan 0.000 0.500 130 P HA -0.243 nan 4.420 nan 0.000 0.219 130 P C 1.188 178.448 177.300 -0.067 0.000 1.151 130 P CA 1.604 64.663 63.100 -0.070 0.000 0.850 130 P CB -0.023 31.634 31.700 -0.072 0.000 0.784 131 R N -0.752 119.714 120.500 -0.056 0.000 2.078 131 R HA -0.049 4.291 4.340 -0.000 0.000 0.224 131 R C 1.865 178.126 176.300 -0.064 0.000 1.149 131 R CA 1.595 57.662 56.100 -0.055 0.000 0.916 131 R CB -1.696 28.578 30.300 -0.044 0.000 0.821 131 R HN 0.070 nan 8.270 nan 0.000 0.434 132 N N 1.546 120.212 118.700 -0.057 0.000 2.322 132 N HA -0.140 4.600 4.740 -0.000 0.000 0.189 132 N C 0.581 176.045 175.510 -0.077 0.000 1.012 132 N CA 0.947 53.960 53.050 -0.061 0.000 0.880 132 N CB -0.570 37.888 38.487 -0.048 0.000 0.967 132 N HN 0.340 nan 8.380 nan 0.000 0.439 133 I N 3.768 124.289 120.570 -0.082 0.000 3.492 133 I HA -0.134 4.035 4.170 -0.000 0.000 0.310 133 I C -1.673 174.364 176.117 -0.132 0.000 1.254 133 I CA -0.416 60.825 61.300 -0.099 0.000 1.378 133 I CB -0.483 37.444 38.000 -0.122 0.000 1.457 133 I HN -0.036 nan 8.210 nan 0.000 0.524 134 P HA 0.028 nan 4.420 nan 0.000 0.275 134 P C 0.296 177.485 177.300 -0.185 0.000 1.228 134 P CA -0.333 62.668 63.100 -0.165 0.000 0.786 134 P CB 0.912 32.527 31.700 -0.141 0.000 0.927 135 E N 1.392 121.418 120.200 -0.289 0.000 2.515 135 E HA -0.048 4.302 4.350 -0.000 0.000 0.201 135 E C -0.168 176.367 176.600 -0.109 0.000 1.071 135 E CA 0.359 56.637 56.400 -0.203 0.000 0.880 135 E CB -0.173 29.373 29.700 -0.256 0.000 0.828 135 E HN 0.481 nan 8.360 nan 0.000 0.540 136 F N -2.790 117.147 119.950 -0.022 0.000 3.635 136 F HA 0.303 4.830 4.527 -0.000 0.000 0.309 136 F C -1.918 173.841 175.800 -0.068 0.000 0.914 136 F CA -1.420 56.547 58.000 -0.054 0.000 0.800 136 F CB 0.549 39.510 39.000 -0.066 0.000 2.208 136 F HN -0.290 nan 8.300 nan 0.000 0.397 137 I N 1.132 121.956 120.570 0.423 0.000 2.611 137 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 137 I C -1.173 174.971 176.117 0.045 0.000 1.184 137 I CA -0.384 61.029 61.300 0.188 0.000 1.054 137 I CB 2.037 40.052 38.000 0.025 0.000 1.257 137 I HN 0.576 nan 8.210 nan 0.000 0.435 138 E N 4.869 125.111 120.200 0.070 0.000 2.283 138 E HA 0.547 4.897 4.350 -0.000 0.000 0.278 138 E C -1.209 175.325 176.600 -0.109 0.000 1.027 138 E CA -0.427 55.928 56.400 -0.076 0.000 0.843 138 E CB 2.099 31.797 29.700 -0.002 0.000 1.062 138 E HN 0.239 nan 8.360 nan 0.000 0.401 139 V N 3.904 123.707 119.914 -0.186 0.000 2.569 139 V HA 0.061 4.181 4.120 -0.000 0.000 0.301 139 V C -0.887 175.192 176.094 -0.026 0.000 1.044 139 V CA -1.164 61.067 62.300 -0.115 0.000 0.874 139 V CB 1.765 33.480 31.823 -0.180 0.000 1.002 139 V HN 0.709 nan 8.190 nan 0.000 0.424 140 D N 3.746 124.154 120.400 0.013 0.000 2.342 140 D HA 0.048 4.688 4.640 -0.000 0.000 0.260 140 D C 0.214 176.562 176.300 0.079 0.000 1.278 140 D CA -0.039 53.984 54.000 0.038 0.000 0.910 140 D CB 1.897 42.710 40.800 0.022 0.000 1.079 140 D HN 0.284 nan 8.370 nan 0.000 0.496 141 V N 2.630 122.614 119.914 0.116 0.000 2.852 141 V HA 0.060 4.180 4.120 -0.000 0.000 0.359 141 V C 1.045 177.175 176.094 0.060 0.000 1.244 141 V CA 0.467 62.839 62.300 0.120 0.000 1.371 141 V CB -0.401 31.543 31.823 0.200 0.000 1.491 141 V HN 0.669 nan 8.190 nan 0.000 0.603 142 S N -0.299 115.425 115.700 0.041 0.000 2.497 142 S HA 0.212 4.682 4.470 -0.000 0.000 0.218 142 S C 1.497 176.106 174.600 0.014 0.000 1.023 142 S CA 0.551 58.765 58.200 0.023 0.000 0.913 142 S CB 0.481 63.693 63.200 0.020 0.000 0.800 142 S HN 0.704 nan 8.310 nan 0.000 0.505 143 G N 2.370 111.179 108.800 0.014 0.000 3.709 143 G HA2 0.508 4.468 3.960 -0.000 0.000 0.272 143 G HA3 0.508 4.468 3.960 -0.000 0.000 0.272 143 G C -0.394 174.507 174.900 0.001 0.000 1.259 143 G CA -0.283 44.821 45.100 0.006 0.000 1.512 143 G HN 0.311 nan 8.290 nan 0.000 0.625 144 L N 0.950 122.172 121.223 -0.000 0.000 2.349 144 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 144 L C -0.326 176.539 176.870 -0.009 0.000 0.996 144 L CA -0.592 54.243 54.840 -0.008 0.000 0.825 144 L CB 1.724 43.776 42.059 -0.011 0.000 1.243 144 L HN 0.179 nan 8.230 nan 0.000 0.412 145 E N 2.820 123.014 120.200 -0.010 0.000 2.319 145 E HA 0.239 4.589 4.350 -0.000 0.000 0.268 145 E C 1.349 177.943 176.600 -0.011 0.000 1.050 145 E CA -0.429 55.966 56.400 -0.009 0.000 0.878 145 E CB 2.236 31.932 29.700 -0.007 0.000 1.066 145 E HN 0.549 nan 8.360 nan 0.000 0.406 146 I N -0.252 120.312 120.570 -0.010 0.000 2.064 146 I HA -0.298 3.872 4.170 -0.000 0.000 0.234 146 I C 1.983 178.094 176.117 -0.011 0.000 1.019 146 I CA 2.056 63.349 61.300 -0.012 0.000 1.301 146 I CB -1.408 36.587 38.000 -0.009 0.000 1.017 146 I HN 0.600 nan 8.210 nan 0.000 0.392 147 G N 2.307 111.103 108.800 -0.007 0.000 2.596 147 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.223 147 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.223 147 G C 0.576 175.473 174.900 -0.005 0.000 1.120 147 G CA 1.625 46.722 45.100 -0.005 0.000 0.752 147 G HN 0.820 nan 8.290 nan 0.000 0.596 148 D N -1.362 119.033 120.400 -0.009 0.000 2.442 148 D HA 0.571 5.211 4.640 -0.000 0.000 0.254 148 D C -0.383 175.903 176.300 -0.023 0.000 1.069 148 D CA -0.212 53.780 54.000 -0.014 0.000 1.017 148 D CB 1.825 42.614 40.800 -0.018 0.000 1.172 148 D HN 0.189 nan 8.370 nan 0.000 0.561 149 S N -0.510 115.167 115.700 -0.039 0.000 2.615 149 S HA 0.521 4.991 4.470 -0.000 0.000 0.269 149 S C -1.596 172.914 174.600 -0.149 0.000 1.161 149 S CA -0.921 57.245 58.200 -0.056 0.000 0.817 149 S CB 1.289 64.478 63.200 -0.017 0.000 1.131 149 S HN 0.612 nan 8.310 nan 0.000 0.467 150 L N 1.091 122.223 121.223 -0.152 0.000 2.301 150 L HA 0.906 5.246 4.340 -0.000 0.000 0.264 150 L C -0.142 176.618 176.870 -0.183 0.000 1.016 150 L CA -0.611 54.057 54.840 -0.285 0.000 0.821 150 L CB 0.286 42.275 42.059 -0.116 0.000 1.346 150 L HN 1.192 nan 8.230 nan 0.000 0.429 151 H N 0.676 119.784 119.070 0.064 0.000 4.940 151 H HA 0.618 5.173 4.556 -0.000 0.000 0.098 151 H C 1.344 176.703 175.328 0.051 0.000 1.282 151 H CA 0.628 56.719 56.048 0.072 0.000 0.817 151 H CB -0.905 28.900 29.762 0.072 0.000 1.352 151 H HN 0.666 nan 8.280 nan 0.000 0.128 152 A N 1.050 124.145 122.820 0.458 0.000 3.102 152 A HA -0.136 4.184 4.320 -0.000 0.000 0.189 152 A C 1.425 179.080 177.584 0.119 0.000 0.842 152 A CA 1.822 53.982 52.037 0.204 0.000 1.137 152 A CB -1.367 17.747 19.000 0.189 0.000 0.746 152 A HN 0.641 nan 8.150 nan 0.000 0.537 153 S N 0.543 116.303 115.700 0.099 0.000 3.072 153 S HA 0.342 4.812 4.470 -0.000 0.000 0.306 153 S C -0.541 174.087 174.600 0.047 0.000 1.207 153 S CA 0.103 58.336 58.200 0.055 0.000 1.008 153 S CB -0.808 62.418 63.200 0.043 0.000 1.390 153 S HN 0.408 nan 8.310 nan 0.000 0.523 154 D N 3.462 123.886 120.400 0.039 0.000 2.619 154 D HA 0.098 4.738 4.640 -0.000 0.000 0.300 154 D C -0.719 175.592 176.300 0.018 0.000 1.502 154 D CA -0.058 53.957 54.000 0.025 0.000 0.865 154 D CB 0.263 41.077 40.800 0.023 0.000 1.343 154 D HN 0.405 nan 8.370 nan 0.000 0.447 155 L N 1.921 123.152 121.223 0.013 0.000 2.283 155 L HA 0.308 4.648 4.340 -0.000 0.000 0.281 155 L C 0.481 177.348 176.870 -0.005 0.000 1.033 155 L CA -0.501 54.337 54.840 -0.003 0.000 0.848 155 L CB 1.704 43.757 42.059 -0.011 0.000 1.226 155 L HN -0.288 nan 8.230 nan 0.000 0.429 156 K N 4.814 125.211 120.400 -0.005 0.000 2.166 156 K HA 0.249 4.569 4.320 -0.000 0.000 0.273 156 K C -0.782 175.813 176.600 -0.008 0.000 1.095 156 K CA -0.608 55.676 56.287 -0.005 0.000 0.985 156 K CB 0.033 32.531 32.500 -0.002 0.000 1.172 156 K HN 0.372 nan 8.250 nan 0.000 0.401 157 L N 5.529 126.745 121.223 -0.012 0.000 2.375 157 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 157 L C -1.609 175.250 176.870 -0.019 0.000 1.107 157 L CA -1.899 52.931 54.840 -0.016 0.000 0.806 157 L CB -0.433 41.614 42.059 -0.020 0.000 1.146 157 L HN 0.534 nan 8.230 nan 0.000 0.447 158 P HA 0.160 nan 4.420 nan 0.000 0.273 158 P C -2.616 174.666 177.300 -0.030 0.000 1.258 158 P CA -0.874 62.206 63.100 -0.033 0.000 0.802 158 P CB -0.643 31.027 31.700 -0.051 0.000 1.040 159 P HA 0.163 nan 4.420 nan 0.000 0.275 159 P C 0.846 178.129 177.300 -0.029 0.000 1.227 159 P CA 0.793 63.877 63.100 -0.027 0.000 0.781 159 P CB 0.005 31.689 31.700 -0.027 0.000 0.906 160 G N 1.598 110.384 108.800 -0.023 0.000 2.175 160 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.265 160 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.265 160 G C 0.055 174.941 174.900 -0.024 0.000 0.979 160 G CA -0.007 45.080 45.100 -0.023 0.000 0.663 160 G HN 0.513 nan 8.290 nan 0.000 0.533 161 V N 1.452 121.350 119.914 -0.026 0.000 2.240 161 V HA 0.375 4.495 4.120 -0.000 0.000 0.265 161 V C 0.563 176.644 176.094 -0.023 0.000 1.073 161 V CA -0.366 61.918 62.300 -0.026 0.000 0.857 161 V CB 1.183 32.987 31.823 -0.032 0.000 1.114 161 V HN 0.488 nan 8.190 nan 0.000 0.469 162 E N 3.738 123.926 120.200 -0.020 0.000 2.331 162 E HA 0.362 4.712 4.350 -0.000 0.000 0.272 162 E C -0.422 176.163 176.600 -0.024 0.000 1.036 162 E CA -0.606 55.783 56.400 -0.018 0.000 0.864 162 E CB 1.491 31.183 29.700 -0.013 0.000 1.035 162 E HN 0.578 nan 8.360 nan 0.000 0.408 163 L N 3.519 124.726 121.223 -0.026 0.000 2.439 163 L HA 0.263 4.603 4.340 -0.000 0.000 0.269 163 L C 0.494 177.340 176.870 -0.040 0.000 1.179 163 L CA 0.271 55.088 54.840 -0.038 0.000 0.828 163 L CB 0.939 42.979 42.059 -0.032 0.000 1.106 163 L HN 0.839 nan 8.230 nan 0.000 0.467 164 A N 3.786 126.569 122.820 -0.063 0.000 1.999 164 A HA 0.256 4.576 4.320 -0.000 0.000 0.200 164 A C 0.681 178.231 177.584 -0.056 0.000 1.363 164 A CA 0.089 52.090 52.037 -0.060 0.000 0.844 164 A CB -0.102 18.847 19.000 -0.085 0.000 0.954 164 A HN 0.460 nan 8.150 nan 0.000 0.481 165 V N 0.961 120.828 119.914 -0.077 0.000 3.697 165 V HA 0.219 4.339 4.120 -0.000 0.000 0.285 165 V C 1.970 178.055 176.094 -0.016 0.000 1.041 165 V CA 0.275 62.549 62.300 -0.042 0.000 1.045 165 V CB 0.549 32.345 31.823 -0.045 0.000 1.227 165 V HN 0.941 nan 8.190 nan 0.000 0.448 166 S N 1.625 117.327 115.700 0.004 0.000 3.209 166 S HA -0.242 4.228 4.470 -0.000 0.000 0.538 166 S C -1.530 173.067 174.600 -0.006 0.000 0.915 166 S CA 1.280 59.478 58.200 -0.002 0.000 3.391 166 S CB -2.967 60.227 63.200 -0.010 0.000 2.357 166 S HN 0.750 nan 8.310 nan 0.000 0.541 167 P HA 0.469 nan 4.420 nan 0.000 0.272 167 P C 0.485 177.765 177.300 -0.033 0.000 1.240 167 P CA 0.098 63.198 63.100 -0.001 0.000 0.791 167 P CB 0.277 31.989 31.700 0.020 0.000 0.978 168 E N -2.511 117.644 120.200 -0.075 0.000 4.122 168 E HA -0.135 4.215 4.350 -0.000 0.000 0.424 168 E C -0.022 176.277 176.600 -0.502 0.000 0.509 168 E CA 0.141 56.353 56.400 -0.314 0.000 1.522 168 E CB -1.202 28.386 29.700 -0.187 0.000 1.972 168 E HN 0.549 nan 8.360 nan 0.000 0.357 169 E N 2.802 122.896 120.200 -0.177 0.000 2.480 169 E HA 0.050 4.400 4.350 -0.000 0.000 0.258 169 E C -0.015 176.569 176.600 -0.026 0.000 0.984 169 E CA 0.838 57.205 56.400 -0.056 0.000 0.930 169 E CB 0.585 30.340 29.700 0.091 0.000 0.936 169 E HN 0.191 nan 8.360 nan 0.000 0.466 170 T N 2.078 116.640 114.554 0.013 0.000 2.932 170 T HA 0.126 4.476 4.350 -0.000 0.000 0.312 170 T C 1.284 176.151 174.700 0.277 0.000 1.071 170 T CA 0.295 62.526 62.100 0.218 0.000 1.128 170 T CB 0.420 69.399 68.868 0.184 0.000 0.984 170 T HN 0.609 nan 8.240 nan 0.000 0.549 171 I N -1.751 118.993 120.570 0.290 0.000 4.526 171 I HA 0.715 4.885 4.170 -0.000 0.000 0.330 171 I C 0.237 176.486 176.117 0.219 0.000 1.323 171 I CA -0.736 60.736 61.300 0.288 0.000 1.218 171 I CB 0.284 38.452 38.000 0.280 0.000 1.233 171 I HN 0.924 nan 8.210 nan 0.000 0.430 172 A N 1.133 124.013 122.820 0.099 0.000 2.601 172 A HA 0.814 5.134 4.320 -0.000 0.000 0.303 172 A C -1.256 176.293 177.584 -0.058 0.000 1.004 172 A CA 0.037 52.013 52.037 -0.102 0.000 0.742 172 A CB 0.242 19.015 19.000 -0.378 0.000 1.250 172 A HN 0.857 nan 8.150 nan 0.000 0.406 173 A N 0.415 123.182 122.820 -0.088 0.000 2.588 173 A HA 0.917 5.237 4.320 -0.000 0.000 0.290 173 A C -1.321 176.224 177.584 -0.064 0.000 1.136 173 A CA -0.343 51.664 52.037 -0.050 0.000 0.681 173 A CB 1.084 20.079 19.000 -0.010 0.000 1.282 173 A HN 1.938 nan 8.150 nan 0.000 0.421 174 V N 0.156 120.045 119.914 -0.041 0.000 2.680 174 V HA 0.773 4.893 4.120 -0.000 0.000 0.309 174 V C -0.334 175.745 176.094 -0.024 0.000 1.052 174 V CA -0.226 62.051 62.300 -0.038 0.000 0.908 174 V CB 1.416 33.220 31.823 -0.032 0.000 1.001 174 V HN 1.694 nan 8.190 nan 0.000 0.431 175 V N 3.519 123.419 119.914 -0.023 0.000 3.114 175 V HA 0.794 4.914 4.120 -0.000 0.000 0.308 175 V C -2.721 173.365 176.094 -0.014 0.000 1.168 175 V CA -2.084 60.207 62.300 -0.015 0.000 1.015 175 V CB 2.704 34.518 31.823 -0.013 0.000 1.050 175 V HN 0.705 nan 8.190 nan 0.000 0.433 176 P HA 0.329 nan 4.420 nan 0.000 0.274 176 P C -2.508 174.787 177.300 -0.009 0.000 1.264 176 P CA -0.356 62.739 63.100 -0.009 0.000 0.795 176 P CB -0.218 31.478 31.700 -0.006 0.000 1.064 177 P HA 0.326 nan 4.420 nan 0.000 0.323 177 P C -0.122 177.175 177.300 -0.005 0.000 1.363 177 P CA 0.376 63.473 63.100 -0.006 0.000 0.851 177 P CB 0.874 32.571 31.700 -0.006 0.000 2.110 178 E N -1.269 118.928 120.200 -0.004 0.000 2.431 178 E HA 0.600 4.950 4.350 -0.000 0.000 0.240 178 E C -0.478 176.121 176.600 -0.002 0.000 0.867 178 E CA -0.115 56.283 56.400 -0.003 0.000 0.888 178 E CB 0.168 29.866 29.700 -0.003 0.000 1.739 178 E HN 0.637 nan 8.360 nan 0.000 0.413 179 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