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 3ohj_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 -0.064 0.000 1.272 3 Y CA 0.000 58.069 58.100 -0.051 0.000 1.940 3 Y CB 0.000 38.431 38.460 -0.049 0.000 1.050 4 R N 3.187 123.748 120.500 0.102 0.000 2.837 4 R HA 0.881 5.221 4.340 -0.000 0.000 0.271 4 R C -1.744 174.555 176.300 -0.001 0.000 0.993 4 R CA -1.238 54.869 56.100 0.011 0.000 0.931 4 R CB 3.116 33.407 30.300 -0.015 0.000 1.206 4 R HN 0.594 nan 8.270 nan 0.000 0.474 5 L N 1.671 122.867 121.223 -0.045 0.000 2.700 5 L HA 0.270 4.610 4.340 -0.000 0.000 0.255 5 L C -1.106 175.721 176.870 -0.073 0.000 0.933 5 L CA -1.074 53.751 54.840 -0.024 0.000 0.920 5 L CB 2.417 44.495 42.059 0.031 0.000 1.472 5 L HN 0.477 nan 8.230 nan 0.000 0.426 6 K N 0.907 121.263 120.400 -0.073 0.000 2.552 6 K HA 0.165 4.485 4.320 -0.000 0.000 0.276 6 K C 0.471 176.928 176.600 -0.239 0.000 0.960 6 K CA 1.175 57.316 56.287 -0.243 0.000 0.961 6 K CB 0.496 32.868 32.500 -0.214 0.000 0.902 6 K HN 0.687 nan 8.250 nan 0.000 0.515 7 A N 1.545 124.050 122.820 -0.526 0.000 2.010 7 A HA 0.200 4.520 4.320 -0.000 0.000 0.193 7 A C -0.924 176.503 177.584 -0.262 0.000 1.659 7 A CA -0.202 51.690 52.037 -0.242 0.000 1.175 7 A CB -0.243 18.652 19.000 -0.176 0.000 1.301 7 A HN 0.691 nan 8.150 nan 0.000 0.448 8 Y N -0.409 119.695 120.300 -0.326 0.000 2.562 8 Y HA -0.270 4.280 4.550 -0.000 0.000 0.040 8 Y C -0.002 175.710 175.900 -0.313 0.000 1.750 8 Y CA 0.357 58.168 58.100 -0.481 0.000 1.377 8 Y CB -1.798 36.120 38.460 -0.904 0.000 2.024 8 Y HN 0.450 nan 8.280 nan 0.000 0.263 9 Y N 2.798 123.079 120.300 -0.033 0.000 2.336 9 Y HA 0.338 4.888 4.550 -0.000 0.000 0.331 9 Y C 1.004 177.016 175.900 0.187 0.000 1.211 9 Y CA -0.959 57.175 58.100 0.057 0.000 1.346 9 Y CB 0.964 39.464 38.460 0.068 0.000 1.271 9 Y HN 0.446 nan 8.280 nan 0.000 0.538 10 R N 2.220 122.945 120.500 0.376 0.000 2.343 10 R HA 0.136 4.476 4.340 -0.000 0.000 0.320 10 R C -0.290 176.138 176.300 0.214 0.000 0.956 10 R CA -0.537 55.783 56.100 0.366 0.000 0.836 10 R CB 1.114 31.642 30.300 0.379 0.000 1.151 10 R HN 0.750 nan 8.270 nan 0.000 0.450 11 E N 2.131 122.442 120.200 0.185 0.000 2.478 11 E HA 0.080 4.430 4.350 -0.000 0.000 0.198 11 E C 0.634 177.285 176.600 0.086 0.000 1.046 11 E CA 0.761 57.234 56.400 0.121 0.000 0.870 11 E CB 0.262 30.027 29.700 0.108 0.000 0.818 11 E HN 0.920 nan 8.360 nan 0.000 0.527 12 G N 0.947 109.802 108.800 0.092 0.000 2.643 12 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.280 12 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.280 12 G C -0.723 174.202 174.900 0.043 0.000 1.120 12 G CA -0.309 44.829 45.100 0.063 0.000 1.165 12 G HN 0.193 nan 8.290 nan 0.000 0.540 13 E N 0.622 120.845 120.200 0.037 0.000 2.302 13 E HA 0.434 4.784 4.350 -0.000 0.000 0.263 13 E C 0.092 176.687 176.600 -0.008 0.000 0.897 13 E CA -1.042 55.365 56.400 0.013 0.000 0.809 13 E CB 1.003 30.710 29.700 0.013 0.000 1.270 13 E HN 0.478 nan 8.360 nan 0.000 0.410 14 K N 2.291 122.684 120.400 -0.011 0.000 5.230 14 K HA -0.182 4.138 4.320 -0.000 0.000 0.331 14 K C -2.251 174.331 176.600 -0.030 0.000 0.863 14 K CA -0.178 56.095 56.287 -0.022 0.000 1.030 14 K CB -0.704 31.779 32.500 -0.029 0.000 1.845 14 K HN 0.360 nan 8.250 nan 0.000 0.404 15 P HA -0.293 nan 4.420 nan 0.000 0.217 15 P C 1.408 178.689 177.300 -0.032 0.000 1.148 15 P CA 1.940 65.030 63.100 -0.017 0.000 0.834 15 P CB 0.129 31.823 31.700 -0.009 0.000 0.783 16 S N -0.845 114.835 115.700 -0.033 0.000 2.383 16 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 16 S C 2.105 176.677 174.600 -0.046 0.000 1.026 16 S CA 1.013 59.191 58.200 -0.036 0.000 0.981 16 S CB -1.406 61.776 63.200 -0.031 0.000 0.818 16 S HN 0.130 nan 8.310 nan 0.000 0.472 17 A N 2.414 125.203 122.820 -0.051 0.000 1.873 17 A HA -0.006 4.313 4.320 -0.000 0.000 0.218 17 A C 2.193 179.723 177.584 -0.091 0.000 1.193 17 A CA 1.750 53.748 52.037 -0.064 0.000 0.629 17 A CB -1.048 17.913 19.000 -0.065 0.000 0.826 17 A HN 0.426 nan 8.150 nan 0.000 0.447 18 L N -0.367 120.786 121.223 -0.117 0.000 1.944 18 L HA -0.227 4.113 4.340 -0.000 0.000 0.218 18 L C 2.673 179.479 176.870 -0.107 0.000 1.075 18 L CA 2.513 57.255 54.840 -0.164 0.000 0.767 18 L CB -1.135 40.815 42.059 -0.181 0.000 0.890 18 L HN 0.389 nan 8.230 nan 0.000 0.434 19 R N -0.845 119.612 120.500 -0.071 0.000 2.117 19 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 19 R C 2.284 178.555 176.300 -0.049 0.000 1.143 19 R CA 1.561 57.629 56.100 -0.053 0.000 0.968 19 R CB -0.582 29.693 30.300 -0.042 0.000 0.863 19 R HN 0.341 nan 8.270 nan 0.000 0.444 20 R N 0.805 121.275 120.500 -0.050 0.000 2.148 20 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 20 R C 1.557 177.831 176.300 -0.044 0.000 1.088 20 R CA 1.272 57.347 56.100 -0.042 0.000 0.985 20 R CB -0.060 30.216 30.300 -0.040 0.000 0.880 20 R HN 0.263 nan 8.270 nan 0.000 0.451 21 A N -0.157 122.626 122.820 -0.061 0.000 2.259 21 A HA 0.246 4.566 4.320 -0.000 0.000 0.208 21 A C 1.289 178.842 177.584 -0.052 0.000 1.201 21 A CA 0.583 52.582 52.037 -0.064 0.000 0.824 21 A CB -0.202 18.740 19.000 -0.095 0.000 0.838 21 A HN 0.592 nan 8.150 nan 0.000 0.485 22 G N -0.962 107.814 108.800 -0.040 0.000 2.157 22 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.248 22 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.248 22 G C 0.218 175.112 174.900 -0.009 0.000 0.979 22 G CA 0.468 45.557 45.100 -0.018 0.000 0.650 22 G HN 0.403 nan 8.290 nan 0.000 0.529 23 K N -0.571 119.806 120.400 -0.038 0.000 2.148 23 K HA 0.838 5.158 4.320 -0.000 0.000 0.239 23 K C -0.186 176.410 176.600 -0.006 0.000 1.018 23 K CA -1.253 55.027 56.287 -0.012 0.000 0.923 23 K CB 1.474 33.896 32.500 -0.131 0.000 1.117 23 K HN 0.627 nan 8.250 nan 0.000 0.477 24 L N 2.514 123.766 121.223 0.050 0.000 2.471 24 L HA 0.383 4.723 4.340 -0.000 0.000 0.263 24 L C -2.661 174.237 176.870 0.046 0.000 0.985 24 L CA -1.721 53.108 54.840 -0.018 0.000 0.868 24 L CB 1.724 43.703 42.059 -0.132 0.000 1.203 24 L HN 0.321 nan 8.230 nan 0.000 0.429 25 P HA 0.500 nan 4.420 nan 0.000 0.271 25 P C -0.238 177.070 177.300 0.015 0.000 1.233 25 P CA 0.179 63.361 63.100 0.136 0.000 0.789 25 P CB 1.232 33.025 31.700 0.154 0.000 0.951 26 G N -1.516 107.291 108.800 0.013 0.000 2.430 26 G HA2 0.465 4.425 3.960 -0.000 0.000 0.300 26 G HA3 0.465 4.425 3.960 -0.000 0.000 0.300 26 G C -2.093 172.797 174.900 -0.016 0.000 1.330 26 G CA -0.326 44.553 45.100 -0.369 0.000 0.813 26 G HN 0.557 nan 8.290 nan 0.000 0.487 27 V N 0.310 120.215 119.914 -0.014 0.000 3.012 27 V HA 0.800 4.920 4.120 -0.000 0.000 0.307 27 V C -0.808 175.473 176.094 0.311 0.000 1.166 27 V CA -0.752 61.685 62.300 0.228 0.000 0.974 27 V CB 2.123 34.132 31.823 0.310 0.000 1.040 27 V HN 1.138 nan 8.190 nan 0.000 0.428 28 M N 5.750 125.549 119.600 0.331 0.000 2.393 28 M HA 0.891 5.371 4.480 -0.000 0.000 0.316 28 M C -1.414 175.073 176.300 0.311 0.000 1.087 28 M CA -0.511 54.956 55.300 0.277 0.000 0.937 28 M CB 1.963 34.710 32.600 0.245 0.000 1.668 28 M HN 0.680 nan 8.290 nan 0.000 0.438 29 Y N -0.052 120.382 120.300 0.222 0.000 2.565 29 Y HA 0.736 5.286 4.550 -0.000 0.000 0.330 29 Y C -1.821 174.275 175.900 0.327 0.000 1.150 29 Y CA -1.105 57.113 58.100 0.196 0.000 1.055 29 Y CB 1.005 39.541 38.460 0.125 0.000 1.337 29 Y HN 0.983 nan 8.280 nan 0.000 0.457 30 N N 1.413 120.345 118.700 0.386 0.000 2.972 30 N HA 0.241 4.981 4.740 -0.000 0.000 0.262 30 N C 0.113 175.776 175.510 0.255 0.000 1.478 30 N CA -1.002 52.325 53.050 0.463 0.000 0.841 30 N CB 1.736 40.390 38.487 0.278 0.000 1.512 30 N HN 0.943 nan 8.380 nan 0.000 0.548 31 R N -0.374 120.188 120.500 0.103 0.000 2.303 31 R HA -0.092 4.248 4.340 -0.000 0.000 0.225 31 R C 0.131 176.239 176.300 -0.320 0.000 1.114 31 R CA 1.444 57.448 56.100 -0.160 0.000 1.007 31 R CB -0.562 29.574 30.300 -0.272 0.000 0.861 31 R HN 0.575 nan 8.270 nan 0.000 0.471 32 H N -1.301 117.840 119.070 0.119 0.000 3.017 32 H HA 0.208 4.764 4.556 -0.000 0.000 0.255 32 H C -0.144 175.234 175.328 0.084 0.000 0.990 32 H CA -0.356 55.741 56.048 0.082 0.000 1.205 32 H CB 0.552 30.350 29.762 0.060 0.000 1.460 32 H HN 0.073 nan 8.280 nan 0.000 0.478 33 L N 1.967 123.320 121.223 0.215 0.000 2.334 33 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 33 L C -0.400 176.581 176.870 0.184 0.000 1.013 33 L CA -0.536 54.405 54.840 0.168 0.000 0.816 33 L CB 1.808 43.959 42.059 0.152 0.000 1.278 33 L HN 0.055 nan 8.230 nan 0.000 0.431 34 N N 3.497 122.278 118.700 0.134 0.000 2.594 34 N HA 0.324 5.064 4.740 -0.000 0.000 0.280 34 N C -1.606 173.951 175.510 0.079 0.000 1.156 34 N CA -0.430 52.711 53.050 0.152 0.000 0.831 34 N CB 1.351 39.900 38.487 0.103 0.000 1.379 34 N HN 0.441 nan 8.380 nan 0.000 0.536 35 R N 2.509 123.064 120.500 0.092 0.000 2.409 35 R HA 0.285 4.625 4.340 -0.000 0.000 0.313 35 R C -0.364 175.969 176.300 0.055 0.000 0.953 35 R CA -0.562 55.526 56.100 -0.019 0.000 0.849 35 R CB 1.410 31.627 30.300 -0.138 0.000 1.171 35 R HN 0.415 nan 8.270 nan 0.000 0.458 36 K N 2.668 123.090 120.400 0.038 0.000 2.402 36 K HA 0.109 4.428 4.320 -0.000 0.000 0.285 36 K C 0.613 177.308 176.600 0.157 0.000 1.054 36 K CA 0.073 56.428 56.287 0.114 0.000 1.001 36 K CB 0.503 33.063 32.500 0.100 0.000 0.946 36 K HN 0.387 nan 8.250 nan 0.000 0.473 37 V N 1.235 121.283 119.914 0.223 0.000 3.528 37 V HA 0.708 4.828 4.120 -0.000 0.000 0.301 37 V C -1.284 175.021 176.094 0.351 0.000 1.332 37 V CA -0.989 61.471 62.300 0.266 0.000 1.004 37 V CB 1.141 33.117 31.823 0.255 0.000 1.222 37 V HN 0.760 nan 8.190 nan 0.000 0.478 38 Y N -0.781 119.668 120.300 0.248 0.000 2.318 38 Y HA 0.732 5.282 4.550 -0.000 0.000 0.317 38 Y C -0.986 175.076 175.900 0.270 0.000 1.290 38 Y CA -0.670 57.548 58.100 0.197 0.000 1.177 38 Y CB 0.120 38.663 38.460 0.138 0.000 1.307 38 Y HN 1.005 nan 8.280 nan 0.000 0.428 39 V N -0.485 119.658 119.914 0.382 0.000 3.653 39 V HA 0.669 4.789 4.120 -0.000 0.000 0.281 39 V C -0.665 175.659 176.094 0.384 0.000 1.132 39 V CA -0.257 62.275 62.300 0.386 0.000 0.915 39 V CB 1.734 33.833 31.823 0.459 0.000 1.241 39 V HN 0.902 nan 8.190 nan 0.000 0.441 40 D N -0.650 119.946 120.400 0.326 0.000 2.425 40 D HA 0.366 5.006 4.640 -0.000 0.000 0.240 40 D C 0.899 177.326 176.300 0.212 0.000 1.080 40 D CA -0.364 53.776 54.000 0.234 0.000 0.836 40 D CB 1.745 42.667 40.800 0.204 0.000 1.125 40 D HN 0.649 nan 8.370 nan 0.000 0.525 41 L N 3.318 124.618 121.223 0.128 0.000 2.012 41 L HA -0.310 4.030 4.340 -0.000 0.000 0.236 41 L C 2.552 179.523 176.870 0.169 0.000 1.099 41 L CA 2.002 56.904 54.840 0.103 0.000 0.821 41 L CB -0.601 41.482 42.059 0.041 0.000 0.918 41 L HN 0.428 nan 8.230 nan 0.000 0.445 42 V N -0.377 119.611 119.914 0.124 0.000 2.222 42 V HA -0.419 3.701 4.120 -0.000 0.000 0.252 42 V C 2.279 178.463 176.094 0.151 0.000 1.060 42 V CA 2.646 65.017 62.300 0.118 0.000 1.027 42 V CB -0.469 31.405 31.823 0.086 0.000 0.644 42 V HN 0.604 nan 8.190 nan 0.000 0.448 43 E N -0.842 119.456 120.200 0.164 0.000 2.049 43 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 43 E C 2.017 178.744 176.600 0.211 0.000 1.007 43 E CA 1.991 58.493 56.400 0.170 0.000 0.809 43 E CB -0.427 29.382 29.700 0.181 0.000 0.749 43 E HN 0.789 nan 8.360 nan 0.000 0.450 44 F N 1.999 122.026 119.950 0.128 0.000 2.161 44 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 44 F C 1.813 177.708 175.800 0.159 0.000 1.089 44 F CA 1.982 60.080 58.000 0.163 0.000 1.282 44 F CB -0.227 38.876 39.000 0.172 0.000 1.010 44 F HN -0.049 nan 8.300 nan 0.000 0.485 45 D N 0.091 120.727 120.400 0.393 0.000 2.095 45 D HA -0.206 4.434 4.640 -0.000 0.000 0.192 45 D C 2.169 178.541 176.300 0.120 0.000 0.990 45 D CA 2.105 56.267 54.000 0.271 0.000 0.836 45 D CB -0.155 40.767 40.800 0.204 0.000 0.979 45 D HN 0.216 nan 8.370 nan 0.000 0.447 46 K N -0.232 120.226 120.400 0.095 0.000 2.066 46 K HA -0.256 4.063 4.320 -0.000 0.000 0.221 46 K C 2.151 178.745 176.600 -0.010 0.000 1.056 46 K CA 1.896 58.214 56.287 0.051 0.000 0.950 46 K CB -0.722 31.812 32.500 0.057 0.000 0.726 46 K HN 0.093 nan 8.250 nan 0.000 0.456 47 V N 0.941 120.820 119.914 -0.058 0.000 2.215 47 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 47 V C 2.031 177.953 176.094 -0.287 0.000 1.047 47 V CA 2.176 64.356 62.300 -0.199 0.000 0.999 47 V CB -0.643 31.046 31.823 -0.223 0.000 0.635 47 V HN 0.239 nan 8.190 nan 0.000 0.450 48 F N 0.945 120.622 119.950 -0.454 0.000 2.154 48 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 48 F C 2.647 178.347 175.800 -0.166 0.000 1.087 48 F CA 1.700 59.468 58.000 -0.387 0.000 1.274 48 F CB -0.326 38.371 39.000 -0.505 0.000 1.009 48 F HN -0.037 nan 8.300 nan 0.000 0.485 49 R N 0.312 120.918 120.500 0.176 0.000 2.113 49 R HA -0.215 4.125 4.340 -0.000 0.000 0.244 49 R C 2.120 178.432 176.300 0.020 0.000 1.142 49 R CA 2.234 58.421 56.100 0.146 0.000 0.953 49 R CB -0.955 29.403 30.300 0.098 0.000 0.860 49 R HN 0.496 nan 8.270 nan 0.000 0.438 50 Q N -1.098 118.648 119.800 -0.091 0.000 2.159 50 Q HA 0.156 4.496 4.340 -0.000 0.000 0.194 50 Q C 2.222 178.078 176.000 -0.240 0.000 0.968 50 Q CA 0.681 56.412 55.803 -0.119 0.000 0.837 50 Q CB -0.164 28.515 28.738 -0.098 0.000 0.920 50 Q HN 0.268 nan 8.270 nan 0.000 0.485 51 A N 1.062 123.520 122.820 -0.604 0.000 1.852 51 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 51 A C 1.423 178.829 177.584 -0.297 0.000 1.215 51 A CA 1.969 53.571 52.037 -0.726 0.000 0.641 51 A CB -0.892 17.546 19.000 -0.936 0.000 0.838 51 A HN 0.400 nan 8.150 nan 0.000 0.450 52 S N -1.854 113.447 115.700 -0.665 0.000 4.001 52 S HA -0.240 4.230 4.470 -0.000 0.000 0.628 52 S C 0.145 174.225 174.600 -0.867 0.000 2.073 52 S CA 1.465 59.049 58.200 -1.027 0.000 3.995 52 S CB -1.855 61.209 63.200 -0.226 0.000 0.226 52 S HN 1.830 nan 8.310 nan 0.000 0.729 53 I N -0.363 119.886 120.570 -0.535 0.000 2.908 53 I HA 0.545 4.715 4.170 -0.000 0.000 0.319 53 I C 0.035 175.814 176.117 -0.563 0.000 1.471 53 I CA -0.590 60.478 61.300 -0.387 0.000 0.809 53 I CB 0.332 38.168 38.000 -0.273 0.000 2.186 53 I HN 0.616 nan 8.210 nan 0.000 0.607 54 H N 0.741 119.676 119.070 -0.224 0.000 3.540 54 H HA 0.345 4.901 4.556 -0.000 0.000 0.259 54 H C -0.465 174.458 175.328 -0.675 0.000 1.197 54 H CA -0.114 55.679 56.048 -0.425 0.000 1.136 54 H CB 1.059 30.489 29.762 -0.553 0.000 1.605 54 H HN 0.505 nan 8.280 nan 0.000 0.657 55 H N 0.966 120.102 119.070 0.109 0.000 3.162 55 H HA 0.117 4.673 4.556 -0.000 0.000 0.309 55 H C -0.006 175.400 175.328 0.129 0.000 1.156 55 H CA -0.451 55.688 56.048 0.152 0.000 1.586 55 H CB 1.424 31.359 29.762 0.289 0.000 1.740 55 H HN -0.129 nan 8.280 nan 0.000 0.525 56 V N 4.314 124.325 119.914 0.163 0.000 3.182 56 V HA -0.265 3.855 4.120 -0.000 0.000 0.271 56 V C 0.947 177.114 176.094 0.122 0.000 1.563 56 V CA 1.107 63.468 62.300 0.103 0.000 1.521 56 V CB -0.769 31.090 31.823 0.059 0.000 0.820 56 V HN 0.482 nan 8.190 nan 0.000 0.434 57 I N 5.517 126.115 120.570 0.047 0.000 2.488 57 I HA 0.474 4.643 4.170 -0.000 0.000 0.299 57 I C 0.128 176.205 176.117 -0.066 0.000 0.984 57 I CA -0.426 60.871 61.300 -0.005 0.000 1.250 57 I CB 1.532 39.474 38.000 -0.096 0.000 1.389 57 I HN 0.307 nan 8.210 nan 0.000 0.488 58 V N 6.471 126.344 119.914 -0.068 0.000 2.409 58 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 58 V C 0.054 176.067 176.094 -0.136 0.000 1.020 58 V CA -0.610 61.633 62.300 -0.095 0.000 0.848 58 V CB 1.875 33.660 31.823 -0.063 0.000 0.990 58 V HN 0.419 nan 8.190 nan 0.000 0.430 59 L N 4.732 125.850 121.223 -0.175 0.000 2.272 59 L HA 0.456 4.796 4.340 -0.000 0.000 0.284 59 L C 0.394 177.161 176.870 -0.173 0.000 1.045 59 L CA -0.264 54.449 54.840 -0.212 0.000 0.842 59 L CB 0.751 42.641 42.059 -0.281 0.000 1.224 59 L HN 0.659 nan 8.230 nan 0.000 0.430 60 E N 4.867 124.962 120.200 -0.175 0.000 2.104 60 E HA 0.266 4.616 4.350 -0.000 0.000 0.278 60 E C -0.654 175.783 176.600 -0.272 0.000 1.127 60 E CA -0.131 56.159 56.400 -0.184 0.000 0.897 60 E CB 0.826 30.434 29.700 -0.154 0.000 1.043 60 E HN 0.474 nan 8.360 nan 0.000 0.410 61 L N 4.733 125.801 121.223 -0.258 0.000 2.343 61 L HA 0.223 4.563 4.340 -0.000 0.000 0.275 61 L C -1.413 175.233 176.870 -0.373 0.000 1.056 61 L CA -2.160 52.459 54.840 -0.368 0.000 0.804 61 L CB 0.862 42.725 42.059 -0.326 0.000 1.203 61 L HN 0.269 nan 8.230 nan 0.000 0.440 62 P HA -0.179 nan 4.420 nan 0.000 0.219 62 P C -0.450 176.713 177.300 -0.228 0.000 1.145 62 P CA 1.407 64.316 63.100 -0.319 0.000 0.813 62 P CB 0.077 31.584 31.700 -0.321 0.000 0.771 63 D N -1.932 118.315 120.400 -0.256 0.000 2.551 63 D HA 0.377 5.017 4.640 -0.000 0.000 0.294 63 D C 1.398 177.633 176.300 -0.107 0.000 1.201 63 D CA 0.272 54.185 54.000 -0.145 0.000 0.941 63 D CB -0.116 40.618 40.800 -0.110 0.000 0.995 63 D HN 0.000 nan 8.370 nan 0.000 0.502 64 G N 1.525 110.266 108.800 -0.099 0.000 4.862 64 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.344 64 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.344 64 G C 0.244 175.092 174.900 -0.086 0.000 1.365 64 G CA 0.056 45.110 45.100 -0.077 0.000 1.066 64 G HN 0.500 nan 8.290 nan 0.000 0.808 65 Q N 0.390 120.149 119.800 -0.069 0.000 3.035 65 Q HA -0.020 4.320 4.340 -0.000 0.000 0.296 65 Q C 0.450 176.403 176.000 -0.077 0.000 1.660 65 Q CA 1.745 57.512 55.803 -0.061 0.000 0.519 65 Q CB -0.630 28.078 28.738 -0.050 0.000 1.221 65 Q HN 1.825 nan 8.270 nan 0.000 0.547 66 S N 0.733 116.395 115.700 -0.064 0.000 2.386 66 S HA 0.445 4.915 4.470 -0.000 0.000 0.152 66 S C -0.666 173.894 174.600 -0.067 0.000 1.511 66 S CA -0.893 57.263 58.200 -0.074 0.000 1.246 66 S CB 0.340 63.500 63.200 -0.067 0.000 1.338 66 S HN 0.298 nan 8.310 nan 0.000 0.409 67 L N 3.283 124.464 121.223 -0.070 0.000 2.349 67 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 67 L C -2.133 174.685 176.870 -0.086 0.000 1.115 67 L CA -1.720 53.081 54.840 -0.065 0.000 0.820 67 L CB 0.087 42.119 42.059 -0.045 0.000 1.135 67 L HN 0.335 nan 8.230 nan 0.000 0.445 68 P HA 0.162 nan 4.420 nan 0.000 0.266 68 P C -0.778 176.459 177.300 -0.106 0.000 1.586 68 P CA -0.380 62.668 63.100 -0.086 0.000 1.088 68 P CB 0.135 31.786 31.700 -0.081 0.000 1.584 69 T N 1.464 115.960 114.554 -0.097 0.000 2.940 69 T HA 0.680 5.030 4.350 -0.000 0.000 0.288 69 T C -0.065 174.646 174.700 0.018 0.000 1.033 69 T CA -0.916 61.147 62.100 -0.062 0.000 1.033 69 T CB 1.372 70.206 68.868 -0.057 0.000 1.079 69 T HN 0.088 nan 8.240 nan 0.000 0.496 70 L N 1.052 122.338 121.223 0.105 0.000 2.303 70 L HA 0.632 4.972 4.340 -0.000 0.000 0.266 70 L C -0.602 176.459 176.870 0.319 0.000 1.011 70 L CA -1.580 53.363 54.840 0.172 0.000 0.818 70 L CB 2.376 44.521 42.059 0.143 0.000 1.326 70 L HN 0.504 nan 8.230 nan 0.000 0.435 71 V N 2.556 122.635 119.914 0.275 0.000 2.368 71 V HA 0.267 4.387 4.120 -0.000 0.000 0.266 71 V C 0.887 177.088 176.094 0.178 0.000 1.045 71 V CA -0.444 62.023 62.300 0.279 0.000 0.899 71 V CB 0.999 33.043 31.823 0.369 0.000 1.006 71 V HN 0.668 nan 8.190 nan 0.000 0.470 72 R N 2.901 123.487 120.500 0.142 0.000 2.140 72 R HA 0.127 4.467 4.340 -0.000 0.000 0.213 72 R C 0.625 176.986 176.300 0.100 0.000 1.059 72 R CA 0.690 56.861 56.100 0.118 0.000 1.000 72 R CB 0.264 30.604 30.300 0.067 0.000 0.910 72 R HN 0.933 nan 8.270 nan 0.000 0.455 73 Q N -1.516 118.337 119.800 0.089 0.000 2.594 73 Q HA 0.296 4.636 4.340 -0.000 0.000 0.278 73 Q C -1.901 174.124 176.000 0.041 0.000 0.961 73 Q CA -0.700 55.147 55.803 0.074 0.000 0.844 73 Q CB 1.694 30.473 28.738 0.069 0.000 1.475 73 Q HN -0.156 nan 8.270 nan 0.000 0.389 74 V N 2.660 122.590 119.914 0.026 0.000 2.482 74 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 74 V C -0.952 175.118 176.094 -0.039 0.000 1.026 74 V CA -0.918 61.354 62.300 -0.047 0.000 0.856 74 V CB 1.672 33.422 31.823 -0.122 0.000 1.001 74 V HN 0.728 nan 8.190 nan 0.000 0.424 75 N N 4.575 123.264 118.700 -0.019 0.000 2.497 75 N HA 0.457 5.197 4.740 -0.000 0.000 0.271 75 N C -0.556 174.927 175.510 -0.045 0.000 1.142 75 N CA -0.025 53.018 53.050 -0.012 0.000 0.965 75 N CB 1.208 39.708 38.487 0.021 0.000 1.077 75 N HN 0.564 nan 8.380 nan 0.000 0.462 76 L N 0.830 122.028 121.223 -0.042 0.000 2.334 76 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 76 L C 0.341 177.188 176.870 -0.039 0.000 1.036 76 L CA -0.999 53.813 54.840 -0.048 0.000 0.807 76 L CB 1.218 43.253 42.059 -0.040 0.000 1.231 76 L HN 0.413 nan 8.230 nan 0.000 0.438 77 D N 1.482 121.857 120.400 -0.040 0.000 2.316 77 D HA 0.087 4.727 4.640 -0.000 0.000 0.245 77 D C 0.837 177.121 176.300 -0.028 0.000 1.171 77 D CA -0.152 53.828 54.000 -0.033 0.000 0.856 77 D CB 1.015 41.795 40.800 -0.034 0.000 1.090 77 D HN 0.313 nan 8.370 nan 0.000 0.476 78 K N 3.168 123.554 120.400 -0.024 0.000 2.097 78 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 78 K C 0.606 177.195 176.600 -0.018 0.000 1.049 78 K CA 0.729 57.004 56.287 -0.020 0.000 0.933 78 K CB -0.143 32.346 32.500 -0.019 0.000 0.717 78 K HN 0.512 nan 8.250 nan 0.000 0.442 79 R N 2.223 122.712 120.500 -0.018 0.000 2.316 79 R HA 0.147 4.487 4.340 -0.000 0.000 0.314 79 R C -0.418 175.872 176.300 -0.016 0.000 1.069 79 R CA -0.262 55.829 56.100 -0.015 0.000 0.959 79 R CB 0.133 30.424 30.300 -0.015 0.000 0.987 79 R HN -0.002 nan 8.270 nan 0.000 0.446 80 R N 2.152 122.644 120.500 -0.013 0.000 2.164 80 R HA -0.190 4.150 4.340 -0.000 0.000 0.342 80 R C -0.487 175.804 176.300 -0.015 0.000 1.144 80 R CA 0.784 56.877 56.100 -0.012 0.000 1.018 80 R CB -1.057 29.236 30.300 -0.011 0.000 2.924 80 R HN 0.894 nan 8.270 nan 0.000 0.497 81 R N 1.993 122.484 120.500 -0.014 0.000 2.936 81 R HA 0.019 4.359 4.340 -0.000 0.000 0.361 81 R C 0.454 176.740 176.300 -0.023 0.000 0.873 81 R CA 0.533 56.622 56.100 -0.018 0.000 1.041 81 R CB 0.235 30.528 30.300 -0.011 0.000 0.924 81 R HN 0.443 nan 8.270 nan 0.000 0.401 82 R N 3.751 124.230 120.500 -0.034 0.000 2.575 82 R HA 0.373 4.713 4.340 -0.000 0.000 0.293 82 R C -2.559 173.699 176.300 -0.069 0.000 0.983 82 R CA -2.375 53.699 56.100 -0.044 0.000 0.887 82 R CB 1.910 32.190 30.300 -0.034 0.000 1.184 82 R HN 0.338 nan 8.270 nan 0.000 0.445 83 P HA -0.002 nan 4.420 nan 0.000 0.266 83 P C -0.573 176.651 177.300 -0.127 0.000 1.195 83 P CA 0.213 63.220 63.100 -0.155 0.000 0.768 83 P CB 0.977 32.518 31.700 -0.265 0.000 0.838 84 E N 0.460 120.600 120.200 -0.099 0.000 2.290 84 E HA 0.034 4.384 4.350 -0.000 0.000 0.199 84 E C 0.352 176.956 176.600 0.006 0.000 0.912 84 E CA 0.662 57.033 56.400 -0.048 0.000 0.924 84 E CB 0.521 30.204 29.700 -0.027 0.000 0.901 84 E HN 0.613 nan 8.360 nan 0.000 0.487 85 H N -0.413 118.556 119.070 -0.168 0.000 3.123 85 H HA 0.269 4.825 4.556 -0.000 0.000 0.346 85 H C -1.651 173.548 175.328 -0.215 0.000 1.138 85 H CA -0.379 55.573 56.048 -0.160 0.000 1.273 85 H CB 1.633 31.338 29.762 -0.095 0.000 1.926 85 H HN -0.213 nan 8.280 nan 0.000 0.524 86 V N 3.286 122.759 119.914 -0.736 0.000 2.604 86 V HA 0.269 4.389 4.120 -0.000 0.000 0.305 86 V C -0.664 174.985 176.094 -0.742 0.000 1.043 86 V CA -0.930 60.967 62.300 -0.671 0.000 0.888 86 V CB 1.661 33.011 31.823 -0.789 0.000 0.995 86 V HN 0.745 nan 8.190 nan 0.000 0.429 87 D N 2.735 122.888 120.400 -0.411 0.000 2.256 87 D HA 0.609 5.249 4.640 -0.000 0.000 0.240 87 D C -1.039 175.123 176.300 -0.231 0.000 1.062 87 D CA -0.303 53.607 54.000 -0.150 0.000 0.832 87 D CB 1.255 42.208 40.800 0.254 0.000 1.135 87 D HN 0.373 nan 8.370 nan 0.000 0.484 88 F N 1.805 121.759 119.950 0.008 0.000 2.388 88 F HA 0.286 4.813 4.527 -0.000 0.000 0.358 88 F C -0.316 175.393 175.800 -0.153 0.000 1.122 88 F CA -1.328 56.666 58.000 -0.009 0.000 1.056 88 F CB 1.117 40.145 39.000 0.046 0.000 1.155 88 F HN 0.336 nan 8.300 nan 0.000 0.461 89 F N 5.493 125.387 119.950 -0.093 0.000 2.375 89 F HA 0.446 4.973 4.527 -0.000 0.000 0.362 89 F C -0.325 175.427 175.800 -0.081 0.000 1.129 89 F CA -1.108 56.749 58.000 -0.238 0.000 1.154 89 F CB 0.548 39.461 39.000 -0.144 0.000 1.205 89 F HN 0.034 nan 8.300 nan 0.000 0.513 90 V N 7.676 127.531 119.914 -0.098 0.000 2.439 90 V HA 0.038 4.158 4.120 -0.000 0.000 0.271 90 V C 0.566 176.379 176.094 -0.468 0.000 1.040 90 V CA -0.397 61.784 62.300 -0.199 0.000 1.002 90 V CB 0.309 32.105 31.823 -0.046 0.000 1.000 90 V HN 0.659 nan 8.190 nan 0.000 0.477 91 L N 4.080 125.054 121.223 -0.415 0.000 2.464 91 L HA 0.350 4.690 4.340 -0.000 0.000 0.264 91 L C 0.862 177.598 176.870 -0.224 0.000 1.199 91 L CA 0.413 55.003 54.840 -0.416 0.000 0.818 91 L CB 1.083 42.980 42.059 -0.269 0.000 1.102 91 L HN 0.769 nan 8.230 nan 0.000 0.473 92 S N -0.799 114.797 115.700 -0.174 0.000 3.206 92 S HA 0.226 4.696 4.470 -0.000 0.000 0.261 92 S C -0.010 174.555 174.600 -0.059 0.000 1.020 92 S CA -0.392 57.763 58.200 -0.075 0.000 1.078 92 S CB 0.941 64.132 63.200 -0.014 0.000 1.301 92 S HN 0.776 nan 8.310 nan 0.000 0.677 93 D N -0.002 120.380 120.400 -0.029 0.000 2.407 93 D HA 0.170 4.810 4.640 -0.000 0.000 0.208 93 D C -0.148 176.145 176.300 -0.012 0.000 1.083 93 D CA -0.078 53.908 54.000 -0.023 0.000 0.844 93 D CB 0.023 40.813 40.800 -0.017 0.000 0.967 93 D HN 0.117 nan 8.370 nan 0.000 0.506 94 E N 2.301 122.499 120.200 -0.003 0.000 2.436 94 E HA 0.082 4.432 4.350 -0.000 0.000 0.262 94 E C -1.865 174.737 176.600 0.004 0.000 1.063 94 E CA -1.246 55.161 56.400 0.012 0.000 0.944 94 E CB 0.037 29.758 29.700 0.034 0.000 0.950 94 E HN 0.184 nan 8.360 nan 0.000 0.444 95 P HA 0.101 nan 4.420 nan 0.000 0.272 95 P C -0.378 176.939 177.300 0.028 0.000 1.254 95 P CA -0.145 62.962 63.100 0.011 0.000 0.795 95 P CB 0.771 32.477 31.700 0.010 0.000 1.022 96 V N -0.872 119.061 119.914 0.032 0.000 3.036 96 V HA 0.144 4.263 4.120 -0.000 0.000 0.288 96 V C -1.100 175.026 176.094 0.053 0.000 1.407 96 V CA -0.698 61.645 62.300 0.072 0.000 0.983 96 V CB 2.087 33.972 31.823 0.103 0.000 1.128 96 V HN 0.454 nan 8.190 nan 0.000 0.439 97 E N 4.944 125.180 120.200 0.059 0.000 2.384 97 E HA 0.657 5.007 4.350 -0.000 0.000 0.266 97 E C -0.186 176.419 176.600 0.008 0.000 1.012 97 E CA 0.481 56.880 56.400 -0.000 0.000 0.901 97 E CB 0.912 30.602 29.700 -0.016 0.000 0.967 97 E HN 0.669 nan 8.360 nan 0.000 0.435 98 M N 0.406 119.964 119.600 -0.070 0.000 2.853 98 M HA 0.387 4.867 4.480 -0.000 0.000 0.273 98 M C -1.729 174.509 176.300 -0.104 0.000 1.128 98 M CA -0.906 54.377 55.300 -0.029 0.000 0.814 98 M CB 1.140 33.773 32.600 0.054 0.000 1.667 98 M HN 0.207 nan 8.290 nan 0.000 0.519 99 Y N 0.519 120.821 120.300 0.004 0.000 2.313 99 Y HA 0.679 5.229 4.550 -0.000 0.000 0.332 99 Y C -0.385 175.583 175.900 0.113 0.000 1.071 99 Y CA -0.707 57.421 58.100 0.046 0.000 1.169 99 Y CB 1.729 40.216 38.460 0.045 0.000 1.192 99 Y HN 0.479 nan 8.280 nan 0.000 0.487 100 V N 6.626 126.679 119.914 0.233 0.000 2.384 100 V HA 0.312 4.432 4.120 -0.000 0.000 0.287 100 V C -2.017 174.182 176.094 0.175 0.000 1.020 100 V CA -2.418 59.987 62.300 0.174 0.000 0.850 100 V CB 1.497 33.358 31.823 0.064 0.000 0.987 100 V HN 0.611 nan 8.190 nan 0.000 0.436 101 P HA 0.089 nan 4.420 nan 0.000 0.276 101 P C -0.875 176.447 177.300 0.037 0.000 1.286 101 P CA 0.261 63.343 63.100 -0.031 0.000 0.883 101 P CB 0.421 32.066 31.700 -0.093 0.000 1.125 102 L N -1.449 119.762 121.223 -0.020 0.000 2.545 102 L HA 0.432 4.771 4.340 -0.000 0.000 0.258 102 L C -0.187 176.508 176.870 -0.291 0.000 0.942 102 L CA -0.655 54.076 54.840 -0.181 0.000 0.855 102 L CB 2.339 44.184 42.059 -0.356 0.000 1.374 102 L HN 0.196 nan 8.230 nan 0.000 0.411 103 R N 2.082 122.361 120.500 -0.369 0.000 2.343 103 R HA 0.467 4.807 4.340 -0.000 0.000 0.320 103 R C -1.352 174.738 176.300 -0.351 0.000 0.956 103 R CA -0.532 55.368 56.100 -0.334 0.000 0.836 103 R CB 1.526 31.548 30.300 -0.463 0.000 1.151 103 R HN 0.340 nan 8.270 nan 0.000 0.450 104 F N 2.724 122.652 119.950 -0.037 0.000 2.425 104 F HA 0.147 4.674 4.527 -0.000 0.000 0.354 104 F C 0.675 176.468 175.800 -0.011 0.000 1.162 104 F CA -0.542 57.454 58.000 -0.006 0.000 1.250 104 F CB 0.795 39.796 39.000 0.002 0.000 1.579 104 F HN 0.148 nan 8.300 nan 0.000 0.589 105 V N 3.074 123.031 119.914 0.072 0.000 2.686 105 V HA 0.761 4.881 4.120 -0.000 0.000 0.295 105 V C 0.412 176.547 176.094 0.067 0.000 1.055 105 V CA 0.570 62.900 62.300 0.050 0.000 1.050 105 V CB 0.712 32.549 31.823 0.024 0.000 0.984 105 V HN 0.897 nan 8.190 nan 0.000 0.482 106 G N 3.988 112.819 108.800 0.052 0.000 2.539 106 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 106 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 106 G C -0.419 174.507 174.900 0.044 0.000 1.258 106 G CA -0.333 44.794 45.100 0.047 0.000 0.846 106 G HN 0.956 nan 8.290 nan 0.000 0.647 107 T N 3.622 118.195 114.554 0.032 0.000 3.375 107 T HA 0.510 4.860 4.350 -0.000 0.000 0.363 107 T C -1.869 172.845 174.700 0.024 0.000 1.837 107 T CA -0.654 61.461 62.100 0.025 0.000 1.445 107 T CB 0.918 69.796 68.868 0.017 0.000 1.089 107 T HN 0.628 nan 8.240 nan 0.000 0.722 108 P HA 0.152 nan 4.420 nan 0.000 0.264 108 P C 0.263 177.574 177.300 0.018 0.000 1.183 108 P CA -0.193 62.923 63.100 0.028 0.000 0.763 108 P CB 0.418 32.138 31.700 0.032 0.000 0.807 109 A N 2.649 125.479 122.820 0.017 0.000 2.624 109 A HA 0.335 4.655 4.320 -0.000 0.000 0.231 109 A C 1.206 178.795 177.584 0.009 0.000 1.034 109 A CA 0.930 52.975 52.037 0.013 0.000 0.754 109 A CB -1.182 17.826 19.000 0.013 0.000 0.953 109 A HN 1.081 nan 8.150 nan 0.000 0.509 110 G N -0.267 108.536 108.800 0.005 0.000 2.857 110 G HA2 0.269 4.229 3.960 -0.000 0.000 0.166 110 G HA3 0.269 4.229 3.960 -0.000 0.000 0.166 110 G C -0.090 174.810 174.900 0.000 0.000 1.060 110 G CA 0.174 45.275 45.100 0.001 0.000 0.976 110 G HN 2.208 nan 8.290 nan 0.000 0.549 111 V N -0.871 119.044 119.914 0.001 0.000 3.943 111 V HA 0.236 4.356 4.120 -0.000 0.000 0.279 111 V C 1.864 177.959 176.094 0.002 0.000 1.780 111 V CA 1.669 63.970 62.300 0.002 0.000 1.248 111 V CB 0.023 31.849 31.823 0.004 0.000 0.998 111 V HN 0.473 nan 8.190 nan 0.000 0.350 112 R N 1.673 122.174 120.500 0.002 0.000 2.023 112 R HA 0.471 4.811 4.340 -0.000 0.000 0.217 112 R C 1.699 178.000 176.300 0.001 0.000 1.255 112 R CA 1.958 58.059 56.100 0.002 0.000 0.981 112 R CB -0.520 29.782 30.300 0.003 0.000 0.853 112 R HN 0.413 nan 8.270 nan 0.000 0.463 113 A N -0.728 122.093 122.820 0.001 0.000 2.370 113 A HA 0.528 4.848 4.320 -0.000 0.000 0.238 113 A C 0.533 178.116 177.584 -0.002 0.000 1.289 113 A CA 0.551 52.587 52.037 -0.000 0.000 0.885 113 A CB -0.478 18.522 19.000 0.000 0.000 0.961 113 A HN 0.610 nan 8.150 nan 0.000 0.499 114 G N -1.646 107.153 108.800 -0.002 0.000 2.217 114 G HA2 0.501 4.461 3.960 -0.000 0.000 0.173 114 G HA3 0.501 4.461 3.960 -0.000 0.000 0.173 114 G C 0.492 175.390 174.900 -0.005 0.000 1.324 114 G CA 0.225 45.323 45.100 -0.004 0.000 1.225 114 G HN 2.360 nan 8.290 nan 0.000 0.494 115 G N -2.321 106.475 108.800 -0.007 0.000 2.911 115 G HA2 0.489 4.449 3.960 -0.000 0.000 0.686 115 G HA3 0.489 4.449 3.960 -0.000 0.000 0.686 115 G C -0.918 173.973 174.900 -0.014 0.000 1.136 115 G CA 0.375 45.469 45.100 -0.009 0.000 0.764 115 G HN 1.911 nan 8.290 nan 0.000 0.626 116 V N 3.265 123.167 119.914 -0.020 0.000 2.752 116 V HA 0.669 4.789 4.120 -0.000 0.000 0.302 116 V C 0.277 176.346 176.094 -0.040 0.000 1.133 116 V CA -0.378 61.905 62.300 -0.028 0.000 0.919 116 V CB 1.764 33.570 31.823 -0.029 0.000 1.026 116 V HN 1.516 nan 8.190 nan 0.000 0.429 117 L N 3.419 124.610 121.223 -0.054 0.000 2.312 117 L HA 0.706 5.046 4.340 -0.000 0.000 0.281 117 L C -0.258 176.544 176.870 -0.114 0.000 1.070 117 L CA -0.084 54.710 54.840 -0.077 0.000 0.805 117 L CB 1.248 43.257 42.059 -0.083 0.000 1.174 117 L HN 0.659 nan 8.230 nan 0.000 0.434 118 Q N 2.889 122.616 119.800 -0.121 0.000 2.398 118 Q HA 0.145 4.485 4.340 -0.000 0.000 0.251 118 Q C -0.466 175.414 176.000 -0.199 0.000 0.999 118 Q CA -0.360 55.364 55.803 -0.130 0.000 0.874 118 Q CB 1.148 29.833 28.738 -0.089 0.000 1.215 118 Q HN 0.807 nan 8.270 nan 0.000 0.470 119 E N 3.993 124.032 120.200 -0.267 0.000 2.574 119 E HA -0.073 4.277 4.350 -0.000 0.000 0.306 119 E C 0.623 177.131 176.600 -0.154 0.000 1.166 119 E CA -0.100 56.077 56.400 -0.373 0.000 1.263 119 E CB -0.145 29.340 29.700 -0.359 0.000 1.078 119 E HN 0.572 nan 8.360 nan 0.000 0.481 120 I N 0.533 121.042 120.570 -0.102 0.000 2.597 120 I HA -0.234 3.936 4.170 -0.000 0.000 0.262 120 I C 0.418 176.540 176.117 0.009 0.000 1.194 120 I CA 1.431 62.707 61.300 -0.039 0.000 1.437 120 I CB -1.536 36.456 38.000 -0.012 0.000 1.096 120 I HN 0.583 nan 8.210 nan 0.000 0.451 121 H N -0.840 118.257 119.070 0.046 0.000 3.179 121 H HA 0.270 4.826 4.556 -0.000 0.000 0.331 121 H C 0.856 176.322 175.328 0.231 0.000 1.013 121 H CA -0.431 55.699 56.048 0.137 0.000 1.430 121 H CB 1.371 31.235 29.762 0.170 0.000 1.895 121 H HN -0.161 nan 8.280 nan 0.000 0.468 122 R N 2.311 123.031 120.500 0.367 0.000 2.280 122 R HA 0.072 4.412 4.340 -0.000 0.000 0.195 122 R C -0.918 175.568 176.300 0.310 0.000 0.935 122 R CA 1.007 57.304 56.100 0.328 0.000 1.033 122 R CB 0.398 30.810 30.300 0.187 0.000 0.964 122 R HN 0.767 nan 8.270 nan 0.000 0.489 123 D N -0.743 119.864 120.400 0.345 0.000 2.787 123 D HA 0.133 4.773 4.640 -0.000 0.000 0.215 123 D C -0.848 175.657 176.300 0.341 0.000 1.246 123 D CA -0.717 53.460 54.000 0.296 0.000 0.798 123 D CB 0.964 41.990 40.800 0.376 0.000 1.649 123 D HN 0.081 nan 8.370 nan 0.000 0.507 124 I N 1.007 121.682 120.570 0.175 0.000 2.750 124 I HA 0.589 4.759 4.170 -0.000 0.000 0.308 124 I C -1.295 174.809 176.117 -0.022 0.000 1.016 124 I CA -1.345 59.977 61.300 0.037 0.000 1.098 124 I CB 1.640 39.547 38.000 -0.155 0.000 1.279 124 I HN 0.605 nan 8.210 nan 0.000 0.454 125 L N 7.054 128.119 121.223 -0.263 0.000 2.312 125 L HA 0.644 4.984 4.340 -0.000 0.000 0.281 125 L C -0.933 175.792 176.870 -0.242 0.000 1.070 125 L CA -0.520 54.009 54.840 -0.519 0.000 0.805 125 L CB 1.450 43.006 42.059 -0.837 0.000 1.174 125 L HN 0.628 nan 8.230 nan 0.000 0.434 126 V N 1.089 120.893 119.914 -0.183 0.000 3.012 126 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 126 V C -0.830 175.219 176.094 -0.074 0.000 1.166 126 V CA -1.243 60.996 62.300 -0.102 0.000 0.974 126 V CB 1.730 33.513 31.823 -0.068 0.000 1.040 126 V HN 0.717 nan 8.190 nan 0.000 0.428 127 K N 1.552 121.921 120.400 -0.051 0.000 2.276 127 K HA 0.810 5.130 4.320 -0.000 0.000 0.283 127 K C -1.002 175.584 176.600 -0.023 0.000 1.044 127 K CA -0.189 56.081 56.287 -0.029 0.000 0.944 127 K CB 1.358 33.846 32.500 -0.020 0.000 1.012 127 K HN 0.935 nan 8.250 nan 0.000 0.472 128 V N 1.962 121.868 119.914 -0.013 0.000 3.234 128 V HA 0.204 4.323 4.120 -0.000 0.000 0.280 128 V C -1.443 174.646 176.094 -0.009 0.000 1.580 128 V CA -0.738 61.553 62.300 -0.014 0.000 1.032 128 V CB 2.205 34.016 31.823 -0.020 0.000 1.203 128 V HN 0.902 nan 8.190 nan 0.000 0.459 129 S N 3.587 119.279 115.700 -0.013 0.000 2.616 129 S HA 0.589 5.059 4.470 -0.000 0.000 0.277 129 S C -1.860 172.727 174.600 -0.021 0.000 1.234 129 S CA -1.077 57.113 58.200 -0.016 0.000 1.028 129 S CB 1.773 64.963 63.200 -0.016 0.000 0.988 129 S HN 0.637 nan 8.310 nan 0.000 0.522 130 P HA -0.077 nan 4.420 nan 0.000 0.219 130 P C 1.098 178.383 177.300 -0.025 0.000 1.146 130 P CA 1.079 64.161 63.100 -0.031 0.000 0.808 130 P CB 0.088 31.759 31.700 -0.048 0.000 0.779 131 R N -0.235 120.249 120.500 -0.026 0.000 2.109 131 R HA -0.035 4.305 4.340 -0.000 0.000 0.227 131 R C 0.776 177.061 176.300 -0.024 0.000 1.132 131 R CA 0.979 57.064 56.100 -0.025 0.000 0.907 131 R CB -1.282 29.003 30.300 -0.025 0.000 0.825 131 R HN 0.241 nan 8.270 nan 0.000 0.432 132 N N 1.940 120.625 118.700 -0.025 0.000 2.549 132 N HA 0.120 4.860 4.740 -0.000 0.000 0.267 132 N C -0.690 174.804 175.510 -0.026 0.000 1.182 132 N CA 0.501 53.534 53.050 -0.029 0.000 1.019 132 N CB 0.463 38.932 38.487 -0.030 0.000 1.380 132 N HN 0.225 nan 8.380 nan 0.000 0.505 133 I N 3.429 123.986 120.570 -0.021 0.000 2.437 133 I HA 0.224 4.394 4.170 -0.000 0.000 0.279 133 I C -1.838 174.270 176.117 -0.015 0.000 1.028 133 I CA -1.845 59.447 61.300 -0.012 0.000 1.142 133 I CB 1.581 39.584 38.000 0.006 0.000 1.266 133 I HN 0.067 nan 8.210 nan 0.000 0.461 134 P HA 0.005 nan 4.420 nan 0.000 0.269 134 P C 0.211 177.499 177.300 -0.020 0.000 1.211 134 P CA 0.095 63.144 63.100 -0.085 0.000 0.781 134 P CB 1.136 32.767 31.700 -0.114 0.000 0.877 135 E N -0.359 119.806 120.200 -0.058 0.000 2.478 135 E HA 0.100 4.450 4.350 -0.000 0.000 0.194 135 E C 0.057 176.849 176.600 0.321 0.000 1.045 135 E CA 0.295 56.808 56.400 0.188 0.000 0.868 135 E CB 0.005 29.819 29.700 0.191 0.000 0.885 135 E HN 0.528 nan 8.360 nan 0.000 0.505 136 F N -2.409 117.561 119.950 0.034 0.000 3.593 136 F HA 0.369 4.896 4.527 -0.000 0.000 0.323 136 F C -1.873 173.903 175.800 -0.042 0.000 1.006 136 F CA -1.307 56.685 58.000 -0.014 0.000 0.812 136 F CB 0.885 39.869 39.000 -0.027 0.000 1.650 136 F HN -0.360 nan 8.300 nan 0.000 0.449 137 I N 1.147 121.876 120.570 0.266 0.000 2.607 137 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 137 I C -1.110 175.077 176.117 0.117 0.000 1.129 137 I CA -0.609 60.744 61.300 0.088 0.000 1.042 137 I CB 2.192 40.187 38.000 -0.008 0.000 1.242 137 I HN 0.581 nan 8.210 nan 0.000 0.421 138 E N 4.572 124.831 120.200 0.097 0.000 2.313 138 E HA 0.358 4.708 4.350 -0.000 0.000 0.276 138 E C -1.048 175.518 176.600 -0.057 0.000 1.031 138 E CA -0.442 55.987 56.400 0.049 0.000 0.857 138 E CB 2.165 31.924 29.700 0.097 0.000 1.040 138 E HN 0.221 nan 8.360 nan 0.000 0.408 139 V N 3.510 123.345 119.914 -0.130 0.000 2.347 139 V HA 0.037 4.156 4.120 -0.000 0.000 0.280 139 V C -0.240 175.863 176.094 0.016 0.000 1.021 139 V CA -0.661 61.589 62.300 -0.083 0.000 0.847 139 V CB 1.315 33.032 31.823 -0.177 0.000 0.990 139 V HN 0.655 nan 8.190 nan 0.000 0.444 140 D N 2.879 123.301 120.400 0.037 0.000 2.344 140 D HA 0.001 4.641 4.640 -0.000 0.000 0.242 140 D C 0.630 176.970 176.300 0.067 0.000 1.159 140 D CA -0.033 53.995 54.000 0.046 0.000 0.859 140 D CB 0.021 40.842 40.800 0.036 0.000 0.925 140 D HN 0.329 nan 8.370 nan 0.000 0.510 141 V N 1.261 121.236 119.914 0.102 0.000 2.506 141 V HA 0.057 4.177 4.120 -0.000 0.000 0.296 141 V C 0.726 176.870 176.094 0.082 0.000 1.004 141 V CA 1.492 63.860 62.300 0.113 0.000 1.150 141 V CB 0.157 32.085 31.823 0.176 0.000 0.911 141 V HN 0.480 nan 8.190 nan 0.000 0.476 142 S N 3.195 118.932 115.700 0.061 0.000 1.946 142 S HA 0.146 4.616 4.470 -0.000 0.000 0.223 142 S C 1.125 175.747 174.600 0.037 0.000 0.832 142 S CA 0.299 58.526 58.200 0.045 0.000 1.453 142 S CB -0.285 62.940 63.200 0.040 0.000 0.947 142 S HN 1.300 nan 8.310 nan 0.000 0.408 143 G N 2.267 111.090 108.800 0.039 0.000 3.678 143 G HA2 0.542 4.502 3.960 -0.000 0.000 0.287 143 G HA3 0.542 4.502 3.960 -0.000 0.000 0.287 143 G C -0.355 174.565 174.900 0.034 0.000 1.280 143 G CA -0.054 45.065 45.100 0.033 0.000 1.118 143 G HN 0.287 nan 8.290 nan 0.000 0.563 144 L N 0.480 121.724 121.223 0.035 0.000 2.356 144 L HA 0.607 4.947 4.340 -0.000 0.000 0.277 144 L C -0.350 176.535 176.870 0.023 0.000 0.996 144 L CA -0.892 53.968 54.840 0.034 0.000 0.822 144 L CB 1.634 43.718 42.059 0.041 0.000 1.256 144 L HN 0.109 nan 8.230 nan 0.000 0.413 145 E N 1.821 122.033 120.200 0.020 0.000 2.518 145 E HA 0.381 4.731 4.350 -0.000 0.000 0.248 145 E C 1.125 177.730 176.600 0.009 0.000 1.028 145 E CA -0.528 55.880 56.400 0.013 0.000 0.922 145 E CB 1.009 30.717 29.700 0.012 0.000 1.299 145 E HN 0.500 nan 8.360 nan 0.000 0.457 146 I N -1.061 119.512 120.570 0.005 0.000 2.761 146 I HA -0.028 4.142 4.170 -0.000 0.000 0.266 146 I C 1.389 177.508 176.117 0.003 0.000 1.239 146 I CA 1.602 62.903 61.300 0.001 0.000 1.451 146 I CB -0.594 37.405 38.000 -0.001 0.000 1.096 146 I HN 0.408 nan 8.210 nan 0.000 0.465 147 G N 2.178 110.983 108.800 0.009 0.000 2.552 147 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 147 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 147 G C 0.469 175.378 174.900 0.014 0.000 1.240 147 G CA 1.605 46.712 45.100 0.013 0.000 0.796 147 G HN 0.680 nan 8.290 nan 0.000 0.568 148 D N -1.896 118.516 120.400 0.020 0.000 2.855 148 D HA 0.586 5.226 4.640 -0.000 0.000 0.231 148 D C 0.013 176.325 176.300 0.019 0.000 1.225 148 D CA 0.193 54.209 54.000 0.027 0.000 1.074 148 D CB 0.830 41.662 40.800 0.053 0.000 1.235 148 D HN 0.630 nan 8.370 nan 0.000 0.635 149 S N -1.835 113.888 115.700 0.039 0.000 2.636 149 S HA 0.596 5.066 4.470 -0.000 0.000 0.266 149 S C -1.560 173.108 174.600 0.112 0.000 1.147 149 S CA -1.110 57.103 58.200 0.022 0.000 0.815 149 S CB 0.824 63.976 63.200 -0.079 0.000 1.119 149 S HN 0.908 nan 8.310 nan 0.000 0.470 150 L N -0.351 120.957 121.223 0.142 0.000 2.333 150 L HA 0.772 5.112 4.340 -0.000 0.000 0.263 150 L C -0.293 176.797 176.870 0.367 0.000 1.014 150 L CA -0.724 54.321 54.840 0.341 0.000 0.820 150 L CB 0.176 42.359 42.059 0.207 0.000 1.352 150 L HN 1.154 nan 8.230 nan 0.000 0.421 151 H N 0.295 119.405 119.070 0.066 0.000 4.103 151 H HA 0.714 5.270 4.556 -0.000 0.000 0.392 151 H C 1.017 176.375 175.328 0.050 0.000 1.559 151 H CA -0.753 55.336 56.048 0.069 0.000 1.154 151 H CB 0.664 30.462 29.762 0.060 0.000 1.139 151 H HN 0.784 nan 8.280 nan 0.000 0.766 152 A N 0.740 123.690 122.820 0.216 0.000 4.689 152 A HA -0.338 3.982 4.320 -0.000 0.000 0.656 152 A C 1.126 178.735 177.584 0.041 0.000 1.423 152 A CA 2.093 54.180 52.037 0.082 0.000 2.108 152 A CB -1.706 17.308 19.000 0.022 0.000 1.483 152 A HN 0.504 nan 8.150 nan 0.000 0.733 153 S N 0.560 116.265 115.700 0.008 0.000 3.170 153 S HA 0.467 4.937 4.470 -0.000 0.000 0.257 153 S C -0.681 173.920 174.600 0.002 0.000 1.284 153 S CA 0.257 58.456 58.200 -0.001 0.000 0.973 153 S CB -0.677 62.515 63.200 -0.013 0.000 1.330 153 S HN 0.444 nan 8.310 nan 0.000 0.493 154 D N 1.932 122.345 120.400 0.020 0.000 2.556 154 D HA 0.259 4.899 4.640 -0.000 0.000 0.237 154 D C -0.364 175.948 176.300 0.019 0.000 1.296 154 D CA -0.088 53.928 54.000 0.026 0.000 0.807 154 D CB 0.459 41.292 40.800 0.056 0.000 1.084 154 D HN 0.405 nan 8.370 nan 0.000 0.510 155 L N 0.861 122.088 121.223 0.006 0.000 2.307 155 L HA 0.372 4.712 4.340 -0.000 0.000 0.282 155 L C 0.721 177.583 176.870 -0.014 0.000 1.051 155 L CA -0.845 53.990 54.840 -0.008 0.000 0.804 155 L CB 1.394 43.443 42.059 -0.018 0.000 1.197 155 L HN -0.219 nan 8.230 nan 0.000 0.431 156 K N 4.317 124.707 120.400 -0.017 0.000 2.110 156 K HA 0.218 4.538 4.320 -0.000 0.000 0.260 156 K C -0.598 175.983 176.600 -0.031 0.000 1.126 156 K CA -0.283 55.992 56.287 -0.021 0.000 1.005 156 K CB -0.059 32.429 32.500 -0.020 0.000 1.336 156 K HN 0.569 nan 8.250 nan 0.000 0.369 157 L N 7.612 128.818 121.223 -0.029 0.000 2.454 157 L HA 0.164 4.504 4.340 -0.000 0.000 0.284 157 L C -1.559 175.288 176.870 -0.038 0.000 1.139 157 L CA -1.840 52.980 54.840 -0.034 0.000 0.911 157 L CB -0.109 41.933 42.059 -0.029 0.000 1.262 157 L HN 0.509 nan 8.230 nan 0.000 0.453 158 P HA 0.010 nan 4.420 nan 0.000 0.269 158 P C -2.485 174.789 177.300 -0.043 0.000 1.205 158 P CA -0.953 62.115 63.100 -0.053 0.000 0.780 158 P CB -0.468 31.188 31.700 -0.073 0.000 0.858 159 P HA 0.069 nan 4.420 nan 0.000 0.261 159 P C 0.920 178.202 177.300 -0.031 0.000 1.183 159 P CA 1.467 64.547 63.100 -0.032 0.000 0.761 159 P CB -0.226 31.456 31.700 -0.031 0.000 0.785 160 G N 1.569 110.354 108.800 -0.026 0.000 2.137 160 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.237 160 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.237 160 G C -0.178 174.707 174.900 -0.025 0.000 1.002 160 G CA -0.291 44.794 45.100 -0.023 0.000 0.702 160 G HN 0.522 nan 8.290 nan 0.000 0.515 161 V N 1.585 121.483 119.914 -0.027 0.000 2.385 161 V HA 0.411 4.531 4.120 -0.000 0.000 0.277 161 V C 0.108 176.185 176.094 -0.029 0.000 1.012 161 V CA -0.439 61.844 62.300 -0.030 0.000 0.832 161 V CB 1.314 33.115 31.823 -0.036 0.000 1.028 161 V HN 0.546 nan 8.190 nan 0.000 0.436 162 E N 5.725 125.909 120.200 -0.027 0.000 2.174 162 E HA 0.604 4.954 4.350 -0.000 0.000 0.282 162 E C -0.181 176.399 176.600 -0.033 0.000 0.992 162 E CA -0.796 55.589 56.400 -0.026 0.000 0.803 162 E CB 2.231 31.919 29.700 -0.020 0.000 1.090 162 E HN 0.676 nan 8.360 nan 0.000 0.396 163 L N 0.417 121.619 121.223 -0.035 0.000 2.416 163 L HA 0.504 4.844 4.340 -0.000 0.000 0.272 163 L C -0.045 176.798 176.870 -0.044 0.000 1.161 163 L CA -0.570 54.243 54.840 -0.045 0.000 0.845 163 L CB 0.723 42.758 42.059 -0.040 0.000 1.119 163 L HN 0.659 nan 8.230 nan 0.000 0.464 164 A N 4.216 126.998 122.820 -0.063 0.000 3.290 164 A HA 0.558 4.878 4.320 -0.000 0.000 0.297 164 A C 0.559 178.112 177.584 -0.051 0.000 1.285 164 A CA -0.408 51.595 52.037 -0.055 0.000 1.060 164 A CB 0.201 19.160 19.000 -0.069 0.000 1.114 164 A HN 0.741 nan 8.150 nan 0.000 0.601 165 V N -0.464 119.433 119.914 -0.029 0.000 3.671 165 V HA 0.107 4.227 4.120 -0.000 0.000 0.202 165 V C 1.847 177.953 176.094 0.020 0.000 1.188 165 V CA 1.594 63.892 62.300 -0.003 0.000 1.325 165 V CB 0.622 32.440 31.823 -0.010 0.000 1.470 165 V HN 0.725 nan 8.190 nan 0.000 0.520 166 S N -0.764 114.948 115.700 0.021 0.000 3.984 166 S HA 0.314 4.784 4.470 -0.000 0.000 0.221 166 S C -2.203 172.407 174.600 0.017 0.000 1.149 166 S CA -0.058 58.158 58.200 0.028 0.000 0.950 166 S CB -0.962 62.267 63.200 0.048 0.000 1.216 166 S HN 0.520 nan 8.310 nan 0.000 0.547 167 P HA 0.824 nan 4.420 nan 0.000 0.292 167 P C -0.517 176.805 177.300 0.037 0.000 1.283 167 P CA 0.064 63.179 63.100 0.025 0.000 0.835 167 P CB 2.113 33.819 31.700 0.010 0.000 1.017 168 E N 0.248 120.495 120.200 0.077 0.000 1.237 168 E HA -0.064 4.286 4.350 -0.000 0.000 0.205 168 E C -0.145 176.578 176.600 0.205 0.000 0.979 168 E CA 0.179 56.648 56.400 0.115 0.000 0.945 168 E CB -1.057 28.690 29.700 0.078 0.000 4.739 168 E HN 0.527 nan 8.360 nan 0.000 0.646 169 E N 2.147 122.441 120.200 0.157 0.000 2.729 169 E HA 0.073 4.423 4.350 -0.000 0.000 0.246 169 E C -0.039 176.681 176.600 0.201 0.000 0.984 169 E CA 0.896 57.400 56.400 0.173 0.000 0.951 169 E CB 0.350 30.161 29.700 0.184 0.000 0.914 169 E HN 0.231 nan 8.360 nan 0.000 0.509 170 T N 3.159 117.789 114.554 0.128 0.000 2.919 170 T HA 0.167 4.517 4.350 -0.000 0.000 0.302 170 T C 1.344 176.137 174.700 0.155 0.000 1.031 170 T CA -0.217 61.895 62.100 0.021 0.000 1.127 170 T CB 0.632 69.343 68.868 -0.262 0.000 0.952 170 T HN 0.596 nan 8.240 nan 0.000 0.540 171 I N -0.747 119.923 120.570 0.167 0.000 4.035 171 I HA 0.582 4.752 4.170 -0.000 0.000 0.321 171 I C 0.380 176.631 176.117 0.222 0.000 1.289 171 I CA -0.399 61.061 61.300 0.266 0.000 1.236 171 I CB -0.662 37.481 38.000 0.238 0.000 1.076 171 I HN 0.837 nan 8.210 nan 0.000 0.418 172 A N 1.084 123.968 122.820 0.107 0.000 2.565 172 A HA 0.827 5.147 4.320 -0.000 0.000 0.298 172 A C -1.308 176.260 177.584 -0.026 0.000 1.062 172 A CA 0.069 52.109 52.037 0.005 0.000 0.723 172 A CB 1.023 20.034 19.000 0.018 0.000 1.282 172 A HN 0.557 nan 8.150 nan 0.000 0.400 173 A N 0.819 123.602 122.820 -0.062 0.000 2.498 173 A HA 0.826 5.146 4.320 -0.000 0.000 0.298 173 A C -1.163 176.390 177.584 -0.051 0.000 1.075 173 A CA -0.571 51.434 52.037 -0.053 0.000 0.714 173 A CB 1.616 20.578 19.000 -0.063 0.000 1.299 173 A HN 1.594 nan 8.150 nan 0.000 0.407 174 V N 1.829 121.725 119.914 -0.031 0.000 2.459 174 V HA 0.626 4.746 4.120 -0.000 0.000 0.295 174 V C -0.138 175.942 176.094 -0.023 0.000 1.029 174 V CA -0.257 62.027 62.300 -0.028 0.000 0.874 174 V CB 1.338 33.153 31.823 -0.013 0.000 0.985 174 V HN 1.094 nan 8.190 nan 0.000 0.438 175 V N 3.598 123.496 119.914 -0.026 0.000 3.040 175 V HA 0.771 4.891 4.120 -0.000 0.000 0.312 175 V C -2.861 173.222 176.094 -0.017 0.000 1.115 175 V CA -2.779 59.508 62.300 -0.022 0.000 0.998 175 V CB 1.971 33.778 31.823 -0.027 0.000 1.042 175 V HN 0.653 nan 8.190 nan 0.000 0.433 176 P HA 0.460 nan 4.420 nan 0.000 0.276 176 P C -2.466 174.827 177.300 -0.012 0.000 1.244 176 P CA -1.010 62.083 63.100 -0.011 0.000 0.801 176 P CB -0.110 31.585 31.700 -0.008 0.000 1.006 177 P HA 0.218 nan 4.420 nan 0.000 0.318 177 P C 0.190 177.485 177.300 -0.009 0.000 1.309 177 P CA 0.098 63.192 63.100 -0.010 0.000 0.736 177 P CB 0.914 32.608 31.700 -0.008 0.000 1.440 178 E N -0.920 119.275 120.200 -0.009 0.000 2.389 178 E HA 0.203 4.552 4.350 -0.000 0.000 0.199 178 E C 0.582 177.179 176.600 -0.006 0.000 0.978 178 E CA 0.931 57.327 56.400 -0.007 0.000 0.912 178 E CB 0.200 29.896 29.700 -0.008 0.000 0.907 178 E HN 0.742 nan 8.360 nan 0.000 0.494 179 D N 0.000 120.397 120.400 -0.006 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