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 3f4n_1_G DATA FIRST_RESID 2 DATA SEQUENCE ADLLLGVNID HIATLRNARG TIYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTIQTRMNL EMAVTDEMVD IACDIKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QVDKMTLAVG RLADVGILVS LFIDADFRQI DAAVAAGAPY DATA SEQUENCE IEIHTGAYAD ASTVLERQAE LMRIAKAATY AAGKGLKVNA GHGLTYHNVQ DATA SEQUENCE PIAALPEMHE LNIGHAIIGQ AVMTGLAAAV TDMKVLMREA RR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 D N 0.959 121.344 120.400 -0.024 0.000 2.256 3 D HA 0.484 5.124 4.640 -0.000 0.000 0.250 3 D C -0.694 175.556 176.300 -0.084 0.000 1.093 3 D CA -0.023 53.951 54.000 -0.045 0.000 0.882 3 D CB 1.583 42.358 40.800 -0.042 0.000 1.185 3 D HN 0.342 nan 8.370 nan 0.000 0.437 4 L N 3.092 124.270 121.223 -0.075 0.000 2.313 4 L HA 0.247 4.586 4.340 -0.000 0.000 0.282 4 L C -0.705 176.097 176.870 -0.114 0.000 1.092 4 L CA -0.031 54.750 54.840 -0.098 0.000 0.831 4 L CB 0.120 42.142 42.059 -0.062 0.000 1.159 4 L HN 0.238 nan 8.230 nan 0.000 0.442 5 L N 5.193 126.313 121.223 -0.171 0.000 2.375 5 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 5 L C -0.618 176.186 176.870 -0.110 0.000 1.058 5 L CA -0.979 53.773 54.840 -0.147 0.000 0.803 5 L CB 1.521 43.457 42.059 -0.205 0.000 1.212 5 L HN 0.497 nan 8.230 nan 0.000 0.451 6 L N 1.121 122.294 121.223 -0.082 0.000 2.325 6 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 6 L C -0.120 176.709 176.870 -0.069 0.000 1.004 6 L CA 0.093 54.889 54.840 -0.073 0.000 0.823 6 L CB 1.462 43.484 42.059 -0.061 0.000 1.236 6 L HN 0.521 nan 8.230 nan 0.000 0.415 7 G N 4.711 113.465 108.800 -0.077 0.000 2.335 7 G HA2 0.557 4.517 3.960 -0.000 0.000 0.316 7 G HA3 0.557 4.517 3.960 -0.000 0.000 0.316 7 G C -1.217 173.640 174.900 -0.072 0.000 1.129 7 G CA -0.443 44.611 45.100 -0.076 0.000 0.899 7 G HN 0.499 nan 8.290 nan 0.000 0.448 8 V N 4.028 123.905 119.914 -0.061 0.000 2.328 8 V HA 0.214 4.334 4.120 -0.000 0.000 0.278 8 V C 0.003 176.062 176.094 -0.059 0.000 1.021 8 V CA -1.267 60.999 62.300 -0.055 0.000 0.838 8 V CB 1.156 32.955 31.823 -0.039 0.000 0.999 8 V HN 0.747 nan 8.190 nan 0.000 0.447 9 N N 5.352 124.014 118.700 -0.063 0.000 2.422 9 N HA 0.244 4.984 4.740 -0.000 0.000 0.264 9 N C 0.455 175.922 175.510 -0.073 0.000 1.063 9 N CA -0.376 52.627 53.050 -0.078 0.000 0.959 9 N CB 1.352 39.785 38.487 -0.090 0.000 1.087 9 N HN 0.774 nan 8.380 nan 0.000 0.483 10 I N -0.150 120.364 120.570 -0.093 0.000 3.884 10 I HA 0.256 4.426 4.170 -0.000 0.000 0.330 10 I C 0.103 176.123 176.117 -0.162 0.000 1.451 10 I CA -0.404 60.845 61.300 -0.085 0.000 1.165 10 I CB 0.174 38.137 38.000 -0.062 0.000 1.097 10 I HN 0.106 nan 8.210 nan 0.000 0.404 11 D N 1.917 122.134 120.400 -0.304 0.000 2.133 11 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 11 D C 1.726 177.708 176.300 -0.529 0.000 0.997 11 D CA 1.928 55.546 54.000 -0.637 0.000 0.840 11 D CB -0.335 39.799 40.800 -1.109 0.000 0.947 11 D HN 0.619 nan 8.370 nan 0.000 0.452 12 H N -0.381 118.609 119.070 -0.133 0.000 2.524 12 H HA 0.032 4.588 4.556 -0.000 0.000 0.282 12 H C 1.922 177.251 175.328 0.001 0.000 1.016 12 H CA 0.043 56.078 56.048 -0.021 0.000 1.270 12 H CB 0.249 30.053 29.762 0.070 0.000 1.394 12 H HN 0.072 nan 8.280 nan 0.000 0.568 13 I N 0.743 121.343 120.570 0.049 0.000 2.163 13 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 13 I C 2.523 178.660 176.117 0.033 0.000 1.085 13 I CA 1.403 62.728 61.300 0.042 0.000 1.347 13 I CB -1.317 36.693 38.000 0.017 0.000 1.044 13 I HN 0.306 nan 8.210 nan 0.000 0.408 14 A N 0.058 122.873 122.820 -0.007 0.000 1.968 14 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 14 A C 2.387 180.012 177.584 0.068 0.000 1.169 14 A CA 1.874 53.924 52.037 0.021 0.000 0.638 14 A CB -0.972 18.037 19.000 0.016 0.000 0.812 14 A HN 0.399 nan 8.150 nan 0.000 0.446 15 T N 0.214 114.826 114.554 0.097 0.000 2.699 15 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 15 T C 1.768 176.533 174.700 0.110 0.000 1.036 15 T CA 1.764 63.955 62.100 0.151 0.000 1.147 15 T CB -0.330 68.704 68.868 0.277 0.000 0.862 15 T HN 0.305 nan 8.240 nan 0.000 0.446 16 L N 0.533 121.818 121.223 0.103 0.000 2.141 16 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 16 L C 2.576 179.478 176.870 0.053 0.000 1.094 16 L CA 1.486 56.376 54.840 0.084 0.000 0.763 16 L CB -0.302 41.811 42.059 0.090 0.000 0.908 16 L HN 0.089 nan 8.230 nan 0.000 0.437 17 R N -0.859 119.661 120.500 0.034 0.000 2.062 17 R HA -0.105 4.234 4.340 -0.000 0.000 0.226 17 R C 1.946 178.226 176.300 -0.033 0.000 1.125 17 R CA 1.407 57.497 56.100 -0.016 0.000 0.966 17 R CB -0.164 30.124 30.300 -0.020 0.000 0.861 17 R HN 0.347 nan 8.270 nan 0.000 0.433 18 N N 1.235 119.933 118.700 -0.003 0.000 2.205 18 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 18 N C 1.557 177.061 175.510 -0.009 0.000 1.015 18 N CA 1.427 54.471 53.050 -0.009 0.000 0.862 18 N CB -0.425 38.064 38.487 0.003 0.000 0.986 18 N HN 0.325 nan 8.380 nan 0.000 0.429 19 A N 0.283 123.108 122.820 0.008 0.000 2.148 19 A HA -0.152 4.167 4.320 -0.000 0.000 0.222 19 A C 0.899 178.480 177.584 -0.005 0.000 1.161 19 A CA 1.379 53.422 52.037 0.010 0.000 0.662 19 A CB -0.033 18.983 19.000 0.027 0.000 0.799 19 A HN 0.081 nan 8.150 nan 0.000 0.466 20 R N -3.194 117.289 120.500 -0.028 0.000 2.836 20 R HA 0.443 4.783 4.340 -0.000 0.000 0.269 20 R C 0.259 176.514 176.300 -0.074 0.000 1.010 20 R CA -0.067 56.006 56.100 -0.046 0.000 0.930 20 R CB 0.979 31.243 30.300 -0.060 0.000 1.218 20 R HN 0.094 nan 8.270 nan 0.000 0.473 21 G N 0.972 109.727 108.800 -0.075 0.000 3.709 21 G HA2 0.076 4.036 3.960 -0.000 0.000 0.272 21 G HA3 0.076 4.036 3.960 -0.000 0.000 0.272 21 G C 0.355 175.177 174.900 -0.129 0.000 1.259 21 G CA -0.115 44.937 45.100 -0.080 0.000 1.512 21 G HN 0.551 nan 8.290 nan 0.000 0.625 22 T N -2.566 111.855 114.554 -0.221 0.000 2.816 22 T HA 0.317 4.667 4.350 -0.000 0.000 0.282 22 T C 1.514 176.011 174.700 -0.339 0.000 0.993 22 T CA -0.682 61.171 62.100 -0.412 0.000 0.994 22 T CB 1.877 70.193 68.868 -0.920 0.000 1.025 22 T HN 0.004 nan 8.240 nan 0.000 0.529 23 I N 0.226 120.593 120.570 -0.337 0.000 2.584 23 I HA 0.141 4.311 4.170 -0.000 0.000 0.255 23 I C -0.072 176.000 176.117 -0.075 0.000 1.145 23 I CA 0.065 61.294 61.300 -0.118 0.000 1.462 23 I CB 0.016 38.022 38.000 0.011 0.000 1.102 23 I HN 0.747 nan 8.210 nan 0.000 0.433 24 Y N 0.606 120.919 120.300 0.022 0.000 2.420 24 Y HA 0.770 5.320 4.550 -0.000 0.000 0.334 24 Y C -2.839 173.075 175.900 0.024 0.000 1.094 24 Y CA -4.243 53.871 58.100 0.024 0.000 1.126 24 Y CB -0.561 37.913 38.460 0.022 0.000 1.217 24 Y HN -0.160 nan 8.280 nan 0.000 0.462 25 P HA 0.123 nan 4.420 nan 0.000 0.282 25 P C -1.063 176.297 177.300 0.099 0.000 1.249 25 P CA -0.173 63.037 63.100 0.183 0.000 0.806 25 P CB 1.427 33.210 31.700 0.139 0.000 0.984 26 D N 2.880 123.339 120.400 0.098 0.000 2.274 26 D HA 0.196 4.836 4.640 -0.000 0.000 0.239 26 D C -1.610 174.718 176.300 0.048 0.000 1.104 26 D CA -2.433 51.606 54.000 0.066 0.000 0.840 26 D CB 1.191 42.041 40.800 0.083 0.000 1.100 26 D HN 0.046 nan 8.370 nan 0.000 0.477 27 P HA -0.126 nan 4.420 nan 0.000 0.219 27 P C 1.571 178.857 177.300 -0.024 0.000 1.146 27 P CA 0.474 63.570 63.100 -0.006 0.000 0.808 27 P CB 0.403 32.086 31.700 -0.028 0.000 0.779 28 V N 0.215 120.119 119.914 -0.016 0.000 2.343 28 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 28 V C 2.809 178.892 176.094 -0.019 0.000 1.051 28 V CA 1.972 64.233 62.300 -0.065 0.000 1.036 28 V CB -1.308 30.509 31.823 -0.010 0.000 0.654 28 V HN 0.195 nan 8.190 nan 0.000 0.451 29 Q N 0.171 120.047 119.800 0.127 0.000 2.050 29 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 29 Q C 2.255 178.360 176.000 0.175 0.000 0.980 29 Q CA 2.046 57.998 55.803 0.248 0.000 0.840 29 Q CB -0.310 28.529 28.738 0.168 0.000 0.898 29 Q HN 0.613 nan 8.270 nan 0.000 0.424 30 A N 0.703 123.568 122.820 0.075 0.000 1.972 30 A HA -0.110 4.209 4.320 -0.000 0.000 0.219 30 A C 2.267 179.858 177.584 0.010 0.000 1.169 30 A CA 1.602 53.666 52.037 0.046 0.000 0.635 30 A CB -0.906 18.108 19.000 0.023 0.000 0.810 30 A HN 0.575 nan 8.150 nan 0.000 0.446 31 A N -1.018 121.760 122.820 -0.070 0.000 1.933 31 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 31 A C 1.986 179.506 177.584 -0.107 0.000 1.175 31 A CA 1.380 53.334 52.037 -0.138 0.000 0.628 31 A CB -0.762 18.081 19.000 -0.262 0.000 0.814 31 A HN 0.519 nan 8.150 nan 0.000 0.444 32 F N 0.040 119.992 119.950 0.003 0.000 2.102 32 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 32 F C 2.254 178.054 175.800 0.001 0.000 1.105 32 F CA 1.398 59.400 58.000 0.002 0.000 1.239 32 F CB -0.282 38.721 39.000 0.005 0.000 0.991 32 F HN 0.132 nan 8.300 nan 0.000 0.474 33 I N -0.185 120.500 120.570 0.192 0.000 2.179 33 I HA -0.300 3.869 4.170 -0.000 0.000 0.242 33 I C 2.662 178.821 176.117 0.070 0.000 1.088 33 I CA 1.205 62.571 61.300 0.110 0.000 1.357 33 I CB -0.816 37.236 38.000 0.086 0.000 1.051 33 I HN 0.112 nan 8.210 nan 0.000 0.409 34 A N 0.611 123.461 122.820 0.050 0.000 1.898 34 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 34 A C 2.195 179.792 177.584 0.022 0.000 1.181 34 A CA 1.436 53.489 52.037 0.027 0.000 0.620 34 A CB -0.561 18.443 19.000 0.007 0.000 0.819 34 A HN 0.432 nan 8.150 nan 0.000 0.442 35 E N -0.220 119.995 120.200 0.024 0.000 2.085 35 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 35 E C 1.893 178.516 176.600 0.039 0.000 0.994 35 E CA 1.478 57.892 56.400 0.023 0.000 0.801 35 E CB -0.212 29.502 29.700 0.023 0.000 0.743 35 E HN 0.749 nan 8.360 nan 0.000 0.453 36 Q N -0.633 119.204 119.800 0.061 0.000 2.403 36 Q HA 0.137 4.476 4.340 -0.000 0.000 0.203 36 Q C 1.129 177.150 176.000 0.034 0.000 0.932 36 Q CA 0.356 56.190 55.803 0.051 0.000 0.945 36 Q CB 0.663 29.438 28.738 0.062 0.000 1.045 36 Q HN 0.138 nan 8.270 nan 0.000 0.511 37 A N -0.255 122.584 122.820 0.031 0.000 2.430 37 A HA 0.489 4.809 4.320 -0.000 0.000 0.243 37 A C 1.125 178.720 177.584 0.018 0.000 1.254 37 A CA 0.378 52.430 52.037 0.025 0.000 0.914 37 A CB 0.292 19.309 19.000 0.029 0.000 0.998 37 A HN 0.304 nan 8.150 nan 0.000 0.515 38 G N -1.262 107.547 108.800 0.015 0.000 2.141 38 G HA2 0.202 4.161 3.960 -0.000 0.000 0.195 38 G HA3 0.202 4.161 3.960 -0.000 0.000 0.195 38 G C 0.276 175.173 174.900 -0.004 0.000 1.012 38 G CA 0.045 45.148 45.100 0.005 0.000 0.696 38 G HN 1.495 nan 8.290 nan 0.000 0.508 39 A N -0.103 122.714 122.820 -0.005 0.000 2.388 39 A HA 0.612 4.932 4.320 -0.000 0.000 0.257 39 A C 1.009 178.580 177.584 -0.021 0.000 1.095 39 A CA 0.447 52.473 52.037 -0.018 0.000 0.791 39 A CB 0.420 19.408 19.000 -0.020 0.000 1.029 39 A HN 0.215 nan 8.150 nan 0.000 0.489 40 D N 1.177 121.560 120.400 -0.029 0.000 2.367 40 D HA 0.225 4.865 4.640 -0.000 0.000 0.207 40 D C 0.770 177.058 176.300 -0.021 0.000 1.034 40 D CA 1.311 55.296 54.000 -0.026 0.000 0.861 40 D CB 0.696 41.476 40.800 -0.034 0.000 0.943 40 D HN 0.708 nan 8.370 nan 0.000 0.515 41 G N 0.162 108.946 108.800 -0.028 0.000 2.623 41 G HA2 0.467 4.427 3.960 -0.000 0.000 0.290 41 G HA3 0.467 4.427 3.960 -0.000 0.000 0.290 41 G C -1.682 173.195 174.900 -0.037 0.000 1.437 41 G CA -0.502 44.583 45.100 -0.025 0.000 0.798 41 G HN -0.100 nan 8.290 nan 0.000 0.488 42 I N 1.219 121.767 120.570 -0.037 0.000 2.389 42 I HA 0.433 4.602 4.170 -0.000 0.000 0.288 42 I C 0.109 176.205 176.117 -0.036 0.000 0.999 42 I CA -0.427 60.845 61.300 -0.047 0.000 1.129 42 I CB 1.302 39.263 38.000 -0.065 0.000 1.288 42 I HN 0.319 nan 8.210 nan 0.000 0.444 43 T N 5.429 119.952 114.554 -0.051 0.000 2.902 43 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 43 T C -0.364 174.300 174.700 -0.060 0.000 1.009 43 T CA -0.458 61.610 62.100 -0.055 0.000 1.051 43 T CB 2.259 71.077 68.868 -0.082 0.000 0.999 43 T HN 0.305 nan 8.240 nan 0.000 0.474 44 V N 2.030 121.918 119.914 -0.043 0.000 2.891 44 V HA 0.318 4.438 4.120 -0.000 0.000 0.304 44 V C -1.234 174.879 176.094 0.032 0.000 1.171 44 V CA -0.872 61.409 62.300 -0.032 0.000 0.943 44 V CB 2.246 34.055 31.823 -0.023 0.000 1.037 44 V HN 1.008 nan 8.190 nan 0.000 0.427 45 H N 5.262 124.293 119.070 -0.065 0.000 2.638 45 H HA 0.517 5.073 4.556 -0.000 0.000 0.303 45 H C -0.896 174.474 175.328 0.070 0.000 1.034 45 H CA -0.965 55.085 56.048 0.003 0.000 1.225 45 H CB 1.449 31.224 29.762 0.022 0.000 1.394 45 H HN 0.513 nan 8.280 nan 0.000 0.477 46 L N 6.676 128.084 121.223 0.307 0.000 2.385 46 L HA 0.239 4.579 4.340 -0.000 0.000 0.285 46 L C -0.152 176.831 176.870 0.189 0.000 1.125 46 L CA 0.033 54.981 54.840 0.180 0.000 0.890 46 L CB -0.198 41.917 42.059 0.094 0.000 1.251 46 L HN 0.640 nan 8.230 nan 0.000 0.445 47 R N 2.711 123.208 120.500 -0.004 0.000 2.582 47 R HA 0.087 4.426 4.340 -0.000 0.000 0.271 47 R C 1.147 177.425 176.300 -0.038 0.000 1.078 47 R CA -0.309 55.737 56.100 -0.091 0.000 1.127 47 R CB 0.586 30.687 30.300 -0.332 0.000 1.038 47 R HN 0.610 nan 8.270 nan 0.000 0.500 48 E N 1.568 121.760 120.200 -0.012 0.000 2.118 48 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 48 E C 0.699 177.277 176.600 -0.036 0.000 0.992 48 E CA 1.936 58.329 56.400 -0.011 0.000 0.804 48 E CB 0.145 29.845 29.700 0.000 0.000 0.741 48 E HN 0.648 nan 8.360 nan 0.000 0.458 49 D N -0.249 120.111 120.400 -0.067 0.000 2.355 49 D HA -0.137 4.503 4.640 -0.000 0.000 0.218 49 D C 0.063 176.309 176.300 -0.090 0.000 1.004 49 D CA 0.109 54.064 54.000 -0.075 0.000 0.880 49 D CB -0.118 40.630 40.800 -0.086 0.000 0.911 49 D HN 0.009 nan 8.370 nan 0.000 0.528 50 R N 0.312 120.748 120.500 -0.106 0.000 3.333 50 R HA -0.248 4.092 4.340 -0.000 0.000 0.256 50 R C 1.153 177.372 176.300 -0.135 0.000 1.010 50 R CA 0.970 57.012 56.100 -0.097 0.000 0.680 50 R CB -2.965 27.307 30.300 -0.047 0.000 1.102 50 R HN 0.609 nan 8.270 nan 0.000 0.440 51 R N 0.426 120.774 120.500 -0.252 0.000 2.092 51 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 51 R C 1.599 177.767 176.300 -0.221 0.000 1.119 51 R CA 2.216 58.160 56.100 -0.260 0.000 0.970 51 R CB -0.138 29.967 30.300 -0.324 0.000 0.864 51 R HN 0.688 nan 8.270 nan 0.000 0.440 52 H N -0.532 118.478 119.070 -0.101 0.000 2.772 52 H HA 0.352 4.908 4.556 -0.000 0.000 0.222 52 H C 0.343 175.624 175.328 -0.077 0.000 1.135 52 H CA -0.717 55.276 56.048 -0.093 0.000 1.513 52 H CB -0.554 29.129 29.762 -0.131 0.000 1.377 52 H HN -0.085 nan 8.280 nan 0.000 0.524 53 I N 4.121 124.881 120.570 0.317 0.000 2.752 53 I HA 0.079 4.249 4.170 -0.000 0.000 0.289 53 I C 0.879 177.035 176.117 0.065 0.000 1.197 53 I CA 0.428 61.797 61.300 0.116 0.000 1.432 53 I CB -0.196 37.858 38.000 0.091 0.000 1.359 53 I HN 0.703 nan 8.210 nan 0.000 0.571 54 T N 1.144 115.715 114.554 0.028 0.000 2.923 54 T HA 0.362 4.711 4.350 -0.000 0.000 0.281 54 T C 0.779 175.485 174.700 0.010 0.000 0.995 54 T CA -0.667 61.439 62.100 0.010 0.000 0.985 54 T CB 1.244 70.112 68.868 0.000 0.000 1.114 54 T HN 0.481 nan 8.240 nan 0.000 0.548 55 D N -0.445 119.958 120.400 0.004 0.000 2.144 55 D HA -0.077 4.562 4.640 -0.000 0.000 0.199 55 D C 2.142 178.443 176.300 0.002 0.000 0.984 55 D CA 0.673 54.675 54.000 0.004 0.000 0.834 55 D CB -0.066 40.735 40.800 0.001 0.000 0.955 55 D HN 0.462 nan 8.370 nan 0.000 0.465 56 R N 0.860 121.360 120.500 0.001 0.000 2.117 56 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 56 R C 0.965 177.266 176.300 0.000 0.000 1.143 56 R CA 1.503 57.604 56.100 0.001 0.000 0.968 56 R CB -0.134 30.166 30.300 0.000 0.000 0.863 56 R HN 0.217 nan 8.270 nan 0.000 0.444 57 D N -0.272 120.128 120.400 -0.000 0.000 2.091 57 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 57 D C 2.020 178.314 176.300 -0.010 0.000 0.980 57 D CA 1.144 55.141 54.000 -0.005 0.000 0.831 57 D CB -0.290 40.508 40.800 -0.004 0.000 0.987 57 D HN 0.048 nan 8.370 nan 0.000 0.460 58 V N 1.408 121.320 119.914 -0.004 0.000 2.332 58 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 58 V C 2.567 178.657 176.094 -0.007 0.000 1.055 58 V CA 1.822 64.120 62.300 -0.004 0.000 1.038 58 V CB -0.506 31.320 31.823 0.005 0.000 0.651 58 V HN 0.172 nan 8.190 nan 0.000 0.450 59 R N -0.076 120.421 120.500 -0.005 0.000 2.115 59 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 59 R C 2.148 178.446 176.300 -0.004 0.000 1.111 59 R CA 1.592 57.690 56.100 -0.004 0.000 0.976 59 R CB -0.223 30.076 30.300 -0.002 0.000 0.870 59 R HN 0.488 nan 8.270 nan 0.000 0.445 60 I N 0.582 121.149 120.570 -0.005 0.000 2.333 60 I HA -0.197 3.973 4.170 -0.000 0.000 0.246 60 I C 2.118 178.220 176.117 -0.026 0.000 1.106 60 I CA 0.651 61.949 61.300 -0.005 0.000 1.411 60 I CB -0.100 37.902 38.000 0.004 0.000 1.082 60 I HN 0.146 nan 8.210 nan 0.000 0.420 61 L N 0.359 121.556 121.223 -0.042 0.000 2.042 61 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 61 L C 2.737 179.581 176.870 -0.044 0.000 1.076 61 L CA 1.161 55.958 54.840 -0.072 0.000 0.749 61 L CB -0.494 41.525 42.059 -0.066 0.000 0.893 61 L HN 0.189 nan 8.230 nan 0.000 0.432 62 R N 0.598 121.090 120.500 -0.015 0.000 2.103 62 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 62 R C 2.112 178.419 176.300 0.012 0.000 1.142 62 R CA 1.797 57.900 56.100 0.006 0.000 0.960 62 R CB -0.397 29.899 30.300 -0.007 0.000 0.858 62 R HN 0.472 nan 8.270 nan 0.000 0.439 63 Q N -1.450 118.352 119.800 0.004 0.000 2.451 63 Q HA 0.042 4.382 4.340 -0.000 0.000 0.206 63 Q C 1.026 177.038 176.000 0.021 0.000 0.947 63 Q CA 1.353 57.166 55.803 0.017 0.000 0.937 63 Q CB 0.580 29.331 28.738 0.021 0.000 1.025 63 Q HN 0.552 nan 8.270 nan 0.000 0.511 64 T N -3.006 111.534 114.554 -0.024 0.000 2.955 64 T HA 0.268 4.618 4.350 -0.000 0.000 0.251 64 T C 0.720 175.323 174.700 -0.162 0.000 1.002 64 T CA -0.406 61.659 62.100 -0.059 0.000 0.970 64 T CB 0.183 68.951 68.868 -0.166 0.000 1.091 64 T HN -0.023 nan 8.240 nan 0.000 0.495 65 I N 2.254 122.738 120.570 -0.143 0.000 2.813 65 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 65 I C 1.304 177.380 176.117 -0.068 0.000 1.196 65 I CA 0.389 61.603 61.300 -0.144 0.000 1.421 65 I CB 0.951 38.896 38.000 -0.092 0.000 1.365 65 I HN 0.258 nan 8.210 nan 0.000 0.591 66 Q N 2.438 122.202 119.800 -0.061 0.000 2.245 66 Q HA 0.041 4.381 4.340 -0.000 0.000 0.236 66 Q C 0.942 176.915 176.000 -0.045 0.000 0.842 66 Q CA 0.257 56.054 55.803 -0.010 0.000 0.945 66 Q CB 0.873 29.645 28.738 0.056 0.000 1.122 66 Q HN 0.930 nan 8.270 nan 0.000 0.506 67 T N -1.001 113.500 114.554 -0.088 0.000 2.757 67 T HA 0.351 4.701 4.350 -0.000 0.000 0.179 67 T C 0.333 174.856 174.700 -0.295 0.000 0.705 67 T CA -0.406 61.620 62.100 -0.124 0.000 1.952 67 T CB 0.231 69.052 68.868 -0.079 0.000 2.670 67 T HN -0.091 nan 8.240 nan 0.000 0.404 68 R N 0.073 120.387 120.500 -0.311 0.000 2.621 68 R HA 0.551 4.891 4.340 -0.000 0.000 0.284 68 R C -0.994 175.212 176.300 -0.156 0.000 0.998 68 R CA -0.589 55.164 56.100 -0.578 0.000 0.895 68 R CB 2.288 32.434 30.300 -0.257 0.000 1.195 68 R HN 0.594 nan 8.270 nan 0.000 0.450 69 M N 2.358 122.015 119.600 0.094 0.000 2.209 69 M HA 0.339 4.819 4.480 -0.000 0.000 0.355 69 M C -0.972 175.454 176.300 0.210 0.000 1.171 69 M CA -0.397 55.004 55.300 0.167 0.000 1.069 69 M CB 1.123 33.821 32.600 0.163 0.000 1.622 69 M HN 0.490 nan 8.290 nan 0.000 0.459 70 N N 5.036 123.818 118.700 0.136 0.000 2.469 70 N HA 0.321 5.061 4.740 -0.000 0.000 0.253 70 N C -1.858 173.675 175.510 0.037 0.000 0.970 70 N CA -0.573 52.549 53.050 0.120 0.000 0.940 70 N CB 1.041 39.558 38.487 0.050 0.000 1.128 70 N HN 0.716 nan 8.380 nan 0.000 0.503 71 L N 3.155 124.399 121.223 0.035 0.000 2.295 71 L HA 0.401 4.741 4.340 -0.000 0.000 0.288 71 L C -0.143 176.705 176.870 -0.037 0.000 1.079 71 L CA -0.035 54.807 54.840 0.004 0.000 0.830 71 L CB 0.010 42.074 42.059 0.008 0.000 1.200 71 L HN 0.549 nan 8.230 nan 0.000 0.438 72 E N 6.775 126.924 120.200 -0.085 0.000 2.301 72 E HA 0.619 4.969 4.350 -0.000 0.000 0.275 72 E C -0.429 176.026 176.600 -0.242 0.000 1.030 72 E CA -0.214 56.049 56.400 -0.229 0.000 0.852 72 E CB 1.278 30.742 29.700 -0.392 0.000 1.060 72 E HN 0.714 nan 8.360 nan 0.000 0.401 73 M N -0.496 118.955 119.600 -0.249 0.000 2.643 73 M HA 0.632 5.112 4.480 -0.000 0.000 0.276 73 M C -1.601 174.670 176.300 -0.049 0.000 1.200 73 M CA -1.038 54.212 55.300 -0.085 0.000 0.863 73 M CB 1.391 33.993 32.600 0.004 0.000 1.711 73 M HN 0.408 nan 8.290 nan 0.000 0.492 74 A N 1.210 124.062 122.820 0.052 0.000 2.332 74 A HA 0.621 4.941 4.320 -0.000 0.000 0.258 74 A C -0.071 177.534 177.584 0.035 0.000 1.087 74 A CA -0.651 51.419 52.037 0.056 0.000 0.802 74 A CB 0.544 19.595 19.000 0.085 0.000 1.042 74 A HN 0.751 nan 8.150 nan 0.000 0.489 75 V N 2.778 122.711 119.914 0.032 0.000 2.223 75 V HA 0.389 4.509 4.120 -0.000 0.000 0.249 75 V C 0.637 176.745 176.094 0.022 0.000 1.233 75 V CA 0.635 62.949 62.300 0.025 0.000 1.131 75 V CB -0.966 30.872 31.823 0.025 0.000 1.298 75 V HN 1.082 nan 8.190 nan 0.000 0.498 76 T N -1.475 113.091 114.554 0.020 0.000 2.864 76 T HA 0.377 4.727 4.350 -0.000 0.000 0.299 76 T C 0.443 175.150 174.700 0.012 0.000 1.166 76 T CA -0.683 61.427 62.100 0.016 0.000 1.007 76 T CB 2.163 71.041 68.868 0.018 0.000 1.219 76 T HN 0.203 nan 8.240 nan 0.000 0.506 77 D N 0.454 120.860 120.400 0.009 0.000 2.123 77 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 77 D C 1.730 178.033 176.300 0.005 0.000 0.992 77 D CA 1.722 55.726 54.000 0.006 0.000 0.833 77 D CB -0.115 40.687 40.800 0.005 0.000 0.954 77 D HN 0.845 nan 8.370 nan 0.000 0.455 78 E N -0.172 120.032 120.200 0.007 0.000 2.058 78 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 78 E C 1.804 178.408 176.600 0.008 0.000 0.997 78 E CA 1.027 57.431 56.400 0.006 0.000 0.801 78 E CB 0.054 29.759 29.700 0.007 0.000 0.746 78 E HN 0.104 nan 8.360 nan 0.000 0.450 79 M N 0.419 120.026 119.600 0.012 0.000 2.419 79 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 79 M C 2.330 178.635 176.300 0.008 0.000 1.082 79 M CA 0.500 55.809 55.300 0.015 0.000 1.119 79 M CB -0.271 32.344 32.600 0.025 0.000 1.398 79 M HN 0.161 nan 8.290 nan 0.000 0.453 80 V N 0.391 120.308 119.914 0.005 0.000 2.535 80 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 80 V C 1.633 177.725 176.094 -0.004 0.000 1.045 80 V CA 1.744 64.044 62.300 0.000 0.000 1.058 80 V CB -0.167 31.657 31.823 0.001 0.000 0.689 80 V HN 0.236 nan 8.190 nan 0.000 0.461 81 D N 0.406 120.805 120.400 -0.003 0.000 2.092 81 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 81 D C 2.176 178.471 176.300 -0.008 0.000 0.994 81 D CA 1.684 55.680 54.000 -0.006 0.000 0.828 81 D CB -0.255 40.542 40.800 -0.003 0.000 0.963 81 D HN 0.333 nan 8.370 nan 0.000 0.450 82 I N 1.342 121.909 120.570 -0.005 0.000 2.113 82 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 82 I C 2.462 178.571 176.117 -0.012 0.000 1.064 82 I CA 1.182 62.479 61.300 -0.006 0.000 1.320 82 I CB -1.426 36.575 38.000 0.002 0.000 1.028 82 I HN -0.082 nan 8.210 nan 0.000 0.406 83 A N -0.150 122.663 122.820 -0.012 0.000 1.877 83 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 83 A C 2.563 180.127 177.584 -0.033 0.000 1.186 83 A CA 1.827 53.851 52.037 -0.022 0.000 0.620 83 A CB -1.241 17.748 19.000 -0.018 0.000 0.822 83 A HN 0.552 nan 8.150 nan 0.000 0.443 84 C N -0.525 118.758 119.300 -0.028 0.000 2.411 84 C HA -0.100 4.359 4.460 -0.000 0.000 0.279 84 C C 2.408 177.377 174.990 -0.035 0.000 1.288 84 C CA 1.305 60.303 59.018 -0.033 0.000 1.764 84 C CB -1.240 26.486 27.740 -0.024 0.000 1.974 84 C HN 0.769 nan 8.230 nan 0.000 0.498 85 D N 0.427 120.809 120.400 -0.029 0.000 2.120 85 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 85 D C 1.818 178.096 176.300 -0.037 0.000 0.972 85 D CA 0.999 54.981 54.000 -0.029 0.000 0.837 85 D CB -0.138 40.650 40.800 -0.020 0.000 0.989 85 D HN 0.350 nan 8.370 nan 0.000 0.469 86 I N 0.350 120.897 120.570 -0.039 0.000 2.286 86 I HA -0.022 4.148 4.170 -0.000 0.000 0.245 86 I C 0.624 176.694 176.117 -0.078 0.000 1.104 86 I CA 0.725 61.997 61.300 -0.046 0.000 1.397 86 I CB -0.081 37.898 38.000 -0.035 0.000 1.072 86 I HN -0.016 nan 8.210 nan 0.000 0.417 87 K N -0.345 120.000 120.400 -0.091 0.000 3.239 87 K HA -0.120 4.200 4.320 -0.000 0.000 0.270 87 K C -2.320 174.140 176.600 -0.233 0.000 1.083 87 K CA -0.002 56.200 56.287 -0.142 0.000 0.782 87 K CB -1.712 30.704 32.500 -0.140 0.000 1.290 87 K HN 0.280 nan 8.250 nan 0.000 0.474 88 P HA -0.073 nan 4.420 nan 0.000 0.271 88 P C 0.482 177.603 177.300 -0.299 0.000 1.233 88 P CA 0.201 63.187 63.100 -0.190 0.000 0.789 88 P CB 0.402 32.080 31.700 -0.036 0.000 0.951 89 H N 0.044 119.016 119.070 -0.163 0.000 2.363 89 H HA 0.048 4.604 4.556 -0.000 0.000 0.301 89 H C 0.511 175.449 175.328 -0.650 0.000 1.074 89 H CA 1.145 56.977 56.048 -0.360 0.000 1.354 89 H CB -0.217 29.355 29.762 -0.316 0.000 1.397 89 H HN 0.346 nan 8.280 nan 0.000 0.516 90 F N -0.380 119.578 119.950 0.013 0.000 2.538 90 F HA 0.385 4.912 4.527 -0.000 0.000 0.325 90 F C -0.159 175.594 175.800 -0.079 0.000 1.066 90 F CA -0.885 57.060 58.000 -0.092 0.000 0.946 90 F CB 1.847 40.749 39.000 -0.162 0.000 1.199 90 F HN -0.067 nan 8.300 nan 0.000 0.473 91 C N 1.880 121.249 119.300 0.115 0.000 2.441 91 C HA 0.644 5.103 4.460 -0.000 0.000 0.318 91 C C -0.857 174.147 174.990 0.024 0.000 1.222 91 C CA -1.002 58.041 59.018 0.042 0.000 1.474 91 C CB 0.521 28.268 27.740 0.012 0.000 2.125 91 C HN 0.931 nan 8.230 nan 0.000 0.479 92 C N 7.388 126.675 119.300 -0.022 0.000 2.316 92 C HA 0.631 5.091 4.460 -0.000 0.000 0.324 92 C C -0.476 174.481 174.990 -0.056 0.000 1.226 92 C CA -0.618 58.374 59.018 -0.043 0.000 1.450 92 C CB -1.021 26.662 27.740 -0.096 0.000 2.123 92 C HN 0.849 nan 8.230 nan 0.000 0.454 93 L N 7.257 128.481 121.223 0.003 0.000 2.290 93 L HA 0.667 5.006 4.340 -0.000 0.000 0.284 93 L C 0.248 177.151 176.870 0.054 0.000 1.078 93 L CA -0.117 54.729 54.840 0.011 0.000 0.815 93 L CB 0.894 42.972 42.059 0.032 0.000 1.162 93 L HN 0.619 nan 8.230 nan 0.000 0.435 94 V N 1.594 121.520 119.914 0.020 0.000 2.962 94 V HA 0.709 4.829 4.120 -0.000 0.000 0.313 94 V C -2.620 173.532 176.094 0.096 0.000 1.099 94 V CA -2.195 60.159 62.300 0.089 0.000 0.971 94 V CB 1.942 33.735 31.823 -0.051 0.000 1.028 94 V HN 0.508 nan 8.190 nan 0.000 0.430 95 P HA 0.443 nan 4.420 nan 0.000 0.274 95 P C -0.425 176.952 177.300 0.129 0.000 1.231 95 P CA 0.155 63.322 63.100 0.112 0.000 0.790 95 P CB 1.747 33.510 31.700 0.106 0.000 0.951 96 E N -0.190 120.071 120.200 0.102 0.000 2.629 96 E HA 0.122 4.472 4.350 -0.000 0.000 0.203 96 E C -0.070 176.565 176.600 0.059 0.000 0.939 96 E CA -0.003 56.454 56.400 0.096 0.000 1.439 96 E CB 0.705 30.467 29.700 0.104 0.000 1.490 96 E HN 0.405 nan 8.360 nan 0.000 0.804 97 K N 0.832 121.263 120.400 0.052 0.000 2.395 97 K HA 0.340 4.660 4.320 -0.000 0.000 0.247 97 K C 0.798 177.419 176.600 0.035 0.000 0.973 97 K CA -0.772 55.536 56.287 0.036 0.000 0.828 97 K CB 1.665 34.183 32.500 0.029 0.000 1.272 97 K HN -0.109 nan 8.250 nan 0.000 0.439 98 R N 1.214 121.730 120.500 0.027 0.000 2.234 98 R HA -0.314 4.026 4.340 -0.000 0.000 0.241 98 R C 1.209 177.522 176.300 0.022 0.000 1.115 98 R CA 1.913 58.026 56.100 0.023 0.000 0.913 98 R CB -1.150 29.160 30.300 0.017 0.000 0.911 98 R HN 0.668 nan 8.270 nan 0.000 0.430 99 Q N 0.875 120.687 119.800 0.021 0.000 2.152 99 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 99 Q C 1.948 177.961 176.000 0.022 0.000 0.985 99 Q CA 2.004 57.819 55.803 0.019 0.000 0.863 99 Q CB -0.135 28.614 28.738 0.018 0.000 0.904 99 Q HN 0.685 nan 8.270 nan 0.000 0.422 100 E N -0.129 120.088 120.200 0.029 0.000 2.385 100 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 100 E C 0.283 176.904 176.600 0.036 0.000 1.013 100 E CA -0.135 56.285 56.400 0.033 0.000 0.866 100 E CB 0.660 30.385 29.700 0.041 0.000 0.832 100 E HN -0.065 nan 8.360 nan 0.000 0.500 101 V N 2.029 121.965 119.914 0.036 0.000 2.539 101 V HA 0.157 4.277 4.120 -0.000 0.000 0.292 101 V C 0.399 176.506 176.094 0.022 0.000 1.045 101 V CA -0.400 61.922 62.300 0.037 0.000 0.945 101 V CB 1.550 33.403 31.823 0.050 0.000 0.993 101 V HN 0.268 nan 8.190 nan 0.000 0.464 102 T N 1.887 116.449 114.554 0.013 0.000 2.770 102 T HA 0.163 4.512 4.350 -0.000 0.000 0.281 102 T C 1.514 176.215 174.700 0.000 0.000 0.981 102 T CA 0.340 62.442 62.100 0.002 0.000 0.955 102 T CB 0.918 69.781 68.868 -0.010 0.000 1.060 102 T HN 0.928 nan 8.240 nan 0.000 0.531 103 T N -1.955 112.594 114.554 -0.008 0.000 2.720 103 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 103 T C 1.662 176.348 174.700 -0.023 0.000 1.037 103 T CA 1.641 63.733 62.100 -0.012 0.000 1.144 103 T CB -0.666 68.192 68.868 -0.016 0.000 0.864 103 T HN 0.787 nan 8.240 nan 0.000 0.444 104 E N 1.274 121.449 120.200 -0.043 0.000 2.112 104 E HA 0.120 4.470 4.350 -0.000 0.000 0.190 104 E C 1.817 178.365 176.600 -0.087 0.000 0.979 104 E CA 0.895 57.242 56.400 -0.088 0.000 0.814 104 E CB -0.288 29.334 29.700 -0.130 0.000 0.762 104 E HN 0.724 nan 8.360 nan 0.000 0.460 105 G N -0.226 108.574 108.800 0.000 0.000 2.813 105 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.194 105 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.194 105 G C 0.457 175.461 174.900 0.174 0.000 1.010 105 G CA -0.129 45.054 45.100 0.139 0.000 0.771 105 G HN 0.527 nan 8.290 nan 0.000 0.485 106 G N 0.118 108.960 108.800 0.071 0.000 2.606 106 G HA2 0.583 4.543 3.960 -0.000 0.000 0.252 106 G HA3 0.583 4.543 3.960 -0.000 0.000 0.252 106 G C 0.167 175.016 174.900 -0.086 0.000 1.206 106 G CA 0.014 44.993 45.100 -0.201 0.000 0.861 106 G HN 1.002 nan 8.290 nan 0.000 0.561 107 L N 0.065 121.241 121.223 -0.080 0.000 2.453 107 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 107 L C 0.154 177.024 176.870 0.001 0.000 1.182 107 L CA -0.368 54.478 54.840 0.010 0.000 0.858 107 L CB 1.036 43.127 42.059 0.053 0.000 1.120 107 L HN 0.412 nan 8.230 nan 0.000 0.474 108 D N 3.704 124.113 120.400 0.015 0.000 2.470 108 D HA 0.116 4.755 4.640 -0.000 0.000 0.226 108 D C 0.792 177.103 176.300 0.018 0.000 1.196 108 D CA 0.007 54.015 54.000 0.013 0.000 0.979 108 D CB 0.554 41.362 40.800 0.015 0.000 1.059 108 D HN 0.414 nan 8.370 nan 0.000 0.515 109 V N 3.469 123.394 119.914 0.018 0.000 2.379 109 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 109 V C 2.480 178.587 176.094 0.021 0.000 1.035 109 V CA 1.438 63.751 62.300 0.022 0.000 1.035 109 V CB -0.679 31.158 31.823 0.024 0.000 0.673 109 V HN 0.588 nan 8.190 nan 0.000 0.457 110 A N 0.913 123.746 122.820 0.022 0.000 1.978 110 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 110 A C 2.302 179.897 177.584 0.019 0.000 1.170 110 A CA 2.003 54.053 52.037 0.023 0.000 0.636 110 A CB -1.089 17.927 19.000 0.027 0.000 0.810 110 A HN 0.553 nan 8.150 nan 0.000 0.448 111 G N -1.816 106.994 108.800 0.017 0.000 2.572 111 G HA2 0.061 4.020 3.960 -0.000 0.000 0.216 111 G HA3 0.061 4.020 3.960 -0.000 0.000 0.216 111 G C 1.050 175.959 174.900 0.015 0.000 1.133 111 G CA 0.740 45.849 45.100 0.014 0.000 0.791 111 G HN 0.595 nan 8.290 nan 0.000 0.538 112 Q N -0.164 119.646 119.800 0.016 0.000 2.144 112 Q HA 0.264 4.604 4.340 -0.000 0.000 0.305 112 Q C 1.486 177.496 176.000 0.016 0.000 0.876 112 Q CA -0.386 55.426 55.803 0.016 0.000 1.130 112 Q CB 1.407 30.155 28.738 0.018 0.000 1.267 112 Q HN 0.198 nan 8.270 nan 0.000 0.433 113 V N -0.213 119.710 119.914 0.016 0.000 2.278 113 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 113 V C 1.573 177.675 176.094 0.013 0.000 1.062 113 V CA 2.160 64.469 62.300 0.015 0.000 1.038 113 V CB -0.248 31.583 31.823 0.015 0.000 0.646 113 V HN 0.481 nan 8.190 nan 0.000 0.447 114 D N -0.187 120.220 120.400 0.012 0.000 2.144 114 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 114 D C 2.157 178.463 176.300 0.010 0.000 0.978 114 D CA 1.557 55.563 54.000 0.010 0.000 0.833 114 D CB -0.133 40.672 40.800 0.009 0.000 0.961 114 D HN 0.563 nan 8.370 nan 0.000 0.470 115 K N 0.469 120.876 120.400 0.012 0.000 1.973 115 K HA -0.158 4.161 4.320 -0.000 0.000 0.212 115 K C 2.058 178.667 176.600 0.014 0.000 1.047 115 K CA 1.102 57.397 56.287 0.012 0.000 0.937 115 K CB -0.052 32.456 32.500 0.014 0.000 0.721 115 K HN -0.143 nan 8.250 nan 0.000 0.440 116 M N 1.393 121.003 119.600 0.016 0.000 2.116 116 M HA -0.193 4.287 4.480 -0.000 0.000 0.255 116 M C 2.476 178.786 176.300 0.016 0.000 1.075 116 M CA 2.532 57.843 55.300 0.019 0.000 1.087 116 M CB -1.965 30.648 32.600 0.022 0.000 1.340 116 M HN 0.534 nan 8.290 nan 0.000 0.402 117 T N -1.897 112.665 114.554 0.013 0.000 2.995 117 T HA -0.018 4.332 4.350 -0.000 0.000 0.269 117 T C 1.939 176.644 174.700 0.009 0.000 1.091 117 T CA 0.716 62.823 62.100 0.011 0.000 1.128 117 T CB -0.182 68.691 68.868 0.008 0.000 0.891 117 T HN 0.380 nan 8.240 nan 0.000 0.492 118 L N -0.027 121.201 121.223 0.009 0.000 2.249 118 L HA 0.319 4.659 4.340 -0.000 0.000 0.207 118 L C 3.203 180.077 176.870 0.006 0.000 1.090 118 L CA 0.897 55.741 54.840 0.006 0.000 0.802 118 L CB -0.589 41.474 42.059 0.006 0.000 0.947 118 L HN 0.404 nan 8.230 nan 0.000 0.453 119 A N -0.324 122.502 122.820 0.009 0.000 1.897 119 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 119 A C 2.269 179.859 177.584 0.010 0.000 1.181 119 A CA 1.109 53.152 52.037 0.009 0.000 0.620 119 A CB -0.644 18.363 19.000 0.012 0.000 0.821 119 A HN 0.138 nan 8.150 nan 0.000 0.443 120 V N 0.190 120.113 119.914 0.014 0.000 2.282 120 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 120 V C 2.825 178.925 176.094 0.010 0.000 1.057 120 V CA 2.187 64.497 62.300 0.017 0.000 1.032 120 V CB -1.459 30.377 31.823 0.022 0.000 0.645 120 V HN 0.618 nan 8.190 nan 0.000 0.447 121 G N -0.440 108.364 108.800 0.007 0.000 2.491 121 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 121 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 121 G C 1.704 176.603 174.900 -0.001 0.000 1.180 121 G CA 0.968 46.069 45.100 0.003 0.000 0.774 121 G HN 0.452 nan 8.290 nan 0.000 0.562 122 R N -0.233 120.266 120.500 -0.002 0.000 2.096 122 R HA 0.042 4.382 4.340 -0.000 0.000 0.235 122 R C 2.667 178.961 176.300 -0.010 0.000 1.127 122 R CA 1.006 57.102 56.100 -0.006 0.000 0.968 122 R CB -0.419 29.879 30.300 -0.005 0.000 0.861 122 R HN 0.355 nan 8.270 nan 0.000 0.440 123 L N -0.201 121.017 121.223 -0.008 0.000 2.044 123 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 123 L C 2.704 179.563 176.870 -0.019 0.000 1.075 123 L CA 1.050 55.882 54.840 -0.014 0.000 0.747 123 L CB -0.585 41.470 42.059 -0.007 0.000 0.903 123 L HN 0.193 nan 8.230 nan 0.000 0.435 124 A N 0.046 122.861 122.820 -0.009 0.000 1.940 124 A HA -0.253 4.066 4.320 -0.000 0.000 0.219 124 A C 1.864 179.437 177.584 -0.018 0.000 1.176 124 A CA 2.059 54.091 52.037 -0.010 0.000 0.631 124 A CB -0.607 18.395 19.000 0.002 0.000 0.814 124 A HN 0.365 nan 8.150 nan 0.000 0.446 125 D N -0.426 119.964 120.400 -0.016 0.000 2.228 125 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 125 D C 1.397 177.680 176.300 -0.028 0.000 0.988 125 D CA 1.282 55.271 54.000 -0.019 0.000 0.864 125 D CB -0.215 40.575 40.800 -0.016 0.000 0.928 125 D HN 0.258 nan 8.370 nan 0.000 0.469 126 V N -0.558 119.335 119.914 -0.035 0.000 3.499 126 V HA 0.272 4.392 4.120 -0.000 0.000 0.308 126 V C 1.741 177.796 176.094 -0.064 0.000 1.319 126 V CA 0.640 62.912 62.300 -0.047 0.000 1.194 126 V CB -0.115 31.679 31.823 -0.048 0.000 1.072 126 V HN 0.355 nan 8.190 nan 0.000 0.426 127 G N 0.823 109.588 108.800 -0.059 0.000 2.234 127 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 127 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 127 G C 0.272 175.112 174.900 -0.099 0.000 0.987 127 G CA 0.216 45.272 45.100 -0.074 0.000 0.625 127 G HN 0.512 nan 8.290 nan 0.000 0.532 128 I N 1.278 121.790 120.570 -0.097 0.000 2.752 128 I HA 0.222 4.391 4.170 -0.000 0.000 0.287 128 I C 0.976 177.038 176.117 -0.090 0.000 1.188 128 I CA 0.089 61.320 61.300 -0.115 0.000 1.427 128 I CB 0.612 38.564 38.000 -0.081 0.000 1.365 128 I HN 0.004 nan 8.210 nan 0.000 0.585 129 L N 6.723 127.861 121.223 -0.141 0.000 2.272 129 L HA 0.442 4.782 4.340 -0.000 0.000 0.289 129 L C -0.595 176.318 176.870 0.071 0.000 1.032 129 L CA -0.673 54.137 54.840 -0.049 0.000 0.810 129 L CB 1.479 43.416 42.059 -0.204 0.000 1.205 129 L HN 0.295 nan 8.230 nan 0.000 0.422 130 V N 2.595 122.571 119.914 0.103 0.000 2.435 130 V HA 0.400 4.520 4.120 -0.000 0.000 0.290 130 V C 0.075 176.242 176.094 0.121 0.000 1.030 130 V CA -0.286 62.068 62.300 0.090 0.000 0.881 130 V CB 1.872 33.736 31.823 0.068 0.000 0.983 130 V HN 0.778 nan 8.190 nan 0.000 0.445 131 S N 4.851 120.597 115.700 0.077 0.000 2.513 131 S HA 0.770 5.240 4.470 -0.000 0.000 0.299 131 S C -1.002 173.653 174.600 0.092 0.000 1.087 131 S CA -0.620 57.638 58.200 0.097 0.000 1.012 131 S CB 0.977 64.181 63.200 0.007 0.000 1.044 131 S HN 0.553 nan 8.310 nan 0.000 0.485 132 L N 4.444 125.736 121.223 0.114 0.000 2.305 132 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 132 L C -0.523 176.449 176.870 0.170 0.000 1.013 132 L CA -0.687 54.221 54.840 0.114 0.000 0.819 132 L CB 1.234 43.340 42.059 0.078 0.000 1.227 132 L HN 0.691 nan 8.230 nan 0.000 0.417 133 F N 6.309 126.258 119.950 -0.002 0.000 2.462 133 F HA 0.470 4.996 4.527 -0.001 0.000 0.360 133 F C -0.073 175.741 175.800 0.024 0.000 1.134 133 F CA -0.723 57.274 58.000 -0.006 0.000 1.148 133 F CB 0.325 39.296 39.000 -0.048 0.000 1.147 133 F HN 0.374 nan 8.300 nan 0.000 0.550 134 I N 2.333 122.716 120.570 -0.312 0.000 2.894 134 I HA 0.427 4.597 4.170 -0.000 0.000 0.302 134 I C -0.891 175.091 176.117 -0.226 0.000 1.188 134 I CA -1.070 60.074 61.300 -0.259 0.000 1.014 134 I CB 1.358 39.316 38.000 -0.070 0.000 1.242 134 I HN 0.257 nan 8.210 nan 0.000 0.430 135 D N 2.943 123.250 120.400 -0.154 0.000 2.370 135 D HA 0.164 4.804 4.640 -0.000 0.000 0.235 135 D C 0.256 176.546 176.300 -0.016 0.000 1.228 135 D CA 0.271 54.221 54.000 -0.084 0.000 0.884 135 D CB 0.768 41.520 40.800 -0.080 0.000 1.201 135 D HN 0.860 nan 8.370 nan 0.000 0.456 136 A N 1.389 124.214 122.820 0.009 0.000 2.797 136 A HA 0.215 4.534 4.320 -0.000 0.000 0.296 136 A C -0.192 177.451 177.584 0.098 0.000 1.580 136 A CA -0.109 51.969 52.037 0.069 0.000 1.277 136 A CB -0.428 18.613 19.000 0.068 0.000 1.101 136 A HN 0.447 nan 8.150 nan 0.000 0.562 137 D N 1.165 121.649 120.400 0.141 0.000 2.763 137 D HA 0.446 5.086 4.640 -0.000 0.000 0.235 137 D C 0.174 176.638 176.300 0.274 0.000 1.334 137 D CA -0.511 53.581 54.000 0.154 0.000 0.950 137 D CB 0.439 41.275 40.800 0.061 0.000 1.433 137 D HN 0.096 nan 8.370 nan 0.000 0.580 138 F N 2.106 122.035 119.950 -0.035 0.000 2.202 138 F HA -0.004 4.523 4.527 -0.000 0.000 0.301 138 F C 2.413 178.276 175.800 0.105 0.000 1.082 138 F CA 0.912 58.899 58.000 -0.021 0.000 1.313 138 F CB -0.338 38.429 39.000 -0.388 0.000 1.024 138 F HN 0.473 nan 8.300 nan 0.000 0.495 139 R N 0.090 120.726 120.500 0.227 0.000 2.061 139 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 139 R C 2.244 178.615 176.300 0.119 0.000 1.140 139 R CA 1.332 57.519 56.100 0.145 0.000 0.940 139 R CB -0.275 30.075 30.300 0.082 0.000 0.839 139 R HN 0.177 nan 8.270 nan 0.000 0.429 140 Q N 0.332 120.190 119.800 0.096 0.000 2.181 140 Q HA -0.185 4.155 4.340 -0.000 0.000 0.205 140 Q C 2.187 178.228 176.000 0.067 0.000 0.980 140 Q CA 1.349 57.191 55.803 0.065 0.000 0.862 140 Q CB -0.184 28.579 28.738 0.040 0.000 0.905 140 Q HN 0.405 nan 8.270 nan 0.000 0.429 141 I N 1.489 122.119 120.570 0.101 0.000 2.099 141 I HA -0.299 3.871 4.170 -0.000 0.000 0.239 141 I C 1.820 177.954 176.117 0.028 0.000 1.066 141 I CA 1.530 62.868 61.300 0.064 0.000 1.324 141 I CB -0.329 37.718 38.000 0.077 0.000 1.037 141 I HN 0.092 nan 8.210 nan 0.000 0.401 142 D N 0.735 121.181 120.400 0.075 0.000 2.182 142 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 142 D C 2.235 178.547 176.300 0.020 0.000 0.986 142 D CA 1.573 55.592 54.000 0.032 0.000 0.847 142 D CB -0.284 40.567 40.800 0.085 0.000 0.942 142 D HN 0.428 nan 8.370 nan 0.000 0.467 143 A N 1.176 124.018 122.820 0.037 0.000 1.933 143 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 143 A C 2.357 179.951 177.584 0.017 0.000 1.175 143 A CA 1.968 54.022 52.037 0.027 0.000 0.628 143 A CB -0.544 18.475 19.000 0.032 0.000 0.814 143 A HN 0.245 nan 8.150 nan 0.000 0.444 144 A N -0.575 122.254 122.820 0.015 0.000 1.930 144 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 144 A C 2.205 179.787 177.584 -0.003 0.000 1.175 144 A CA 1.679 53.723 52.037 0.011 0.000 0.627 144 A CB -0.813 18.195 19.000 0.014 0.000 0.815 144 A HN 0.361 nan 8.150 nan 0.000 0.443 145 V N -0.123 119.777 119.914 -0.023 0.000 2.343 145 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 145 V C 3.047 179.129 176.094 -0.020 0.000 1.051 145 V CA 1.882 64.159 62.300 -0.038 0.000 1.036 145 V CB -1.206 30.573 31.823 -0.072 0.000 0.654 145 V HN 0.600 nan 8.190 nan 0.000 0.451 146 A N 0.014 122.828 122.820 -0.010 0.000 1.972 146 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 146 A C 2.293 179.878 177.584 0.002 0.000 1.169 146 A CA 1.887 53.922 52.037 -0.002 0.000 0.635 146 A CB -0.627 18.377 19.000 0.006 0.000 0.810 146 A HN 0.594 nan 8.150 nan 0.000 0.446 147 A N -1.419 121.404 122.820 0.006 0.000 2.209 147 A HA 0.385 4.705 4.320 -0.000 0.000 0.212 147 A C 1.718 179.308 177.584 0.010 0.000 1.158 147 A CA 1.185 53.229 52.037 0.011 0.000 0.742 147 A CB -1.080 17.930 19.000 0.017 0.000 0.790 147 A HN 1.968 nan 8.150 nan 0.000 0.472 148 G N -1.370 107.432 108.800 0.004 0.000 2.298 148 G HA2 0.152 4.111 3.960 -0.000 0.000 0.287 148 G HA3 0.152 4.111 3.960 -0.000 0.000 0.287 148 G C 0.135 175.045 174.900 0.016 0.000 1.075 148 G CA 0.378 45.480 45.100 0.003 0.000 0.960 148 G HN 1.551 nan 8.290 nan 0.000 0.502 149 A N 0.092 122.926 122.820 0.022 0.000 2.305 149 A HA 0.878 5.198 4.320 -0.000 0.000 0.322 149 A C -0.639 176.981 177.584 0.059 0.000 1.187 149 A CA -1.277 50.793 52.037 0.054 0.000 0.825 149 A CB 1.316 20.356 19.000 0.066 0.000 1.164 149 A HN 0.102 nan 8.150 nan 0.000 0.498 150 P HA 0.108 nan 4.420 nan 0.000 0.240 150 P C -0.707 176.607 177.300 0.023 0.000 1.190 150 P CA 0.980 64.127 63.100 0.078 0.000 0.781 150 P CB 0.008 31.807 31.700 0.165 0.000 0.931 151 Y N -0.291 120.004 120.300 -0.009 0.000 2.545 151 Y HA 0.513 5.063 4.550 -0.001 0.000 0.348 151 Y C 0.374 176.268 175.900 -0.009 0.000 1.002 151 Y CA -1.545 56.540 58.100 -0.025 0.000 1.039 151 Y CB 2.151 40.591 38.460 -0.033 0.000 1.271 151 Y HN -0.295 nan 8.280 nan 0.000 0.467 152 I N -0.714 119.944 120.570 0.146 0.000 2.689 152 I HA 0.675 4.845 4.170 -0.000 0.000 0.299 152 I C -1.365 174.837 176.117 0.142 0.000 1.059 152 I CA -0.832 60.538 61.300 0.117 0.000 1.055 152 I CB 2.521 40.553 38.000 0.053 0.000 1.243 152 I HN 0.682 nan 8.210 nan 0.000 0.425 153 E N 6.244 126.549 120.200 0.175 0.000 2.155 153 E HA 0.470 4.820 4.350 -0.000 0.000 0.264 153 E C -1.126 175.612 176.600 0.230 0.000 0.886 153 E CA -0.831 55.699 56.400 0.217 0.000 0.752 153 E CB 1.602 31.458 29.700 0.260 0.000 1.133 153 E HN 0.684 nan 8.360 nan 0.000 0.414 154 I N 3.975 124.639 120.570 0.158 0.000 2.533 154 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 154 I C 0.552 176.792 176.117 0.205 0.000 1.109 154 I CA -0.278 61.090 61.300 0.114 0.000 1.412 154 I CB 0.203 38.252 38.000 0.082 0.000 1.396 154 I HN 0.526 nan 8.210 nan 0.000 0.543 155 H N 6.529 125.549 119.070 -0.082 0.000 3.215 155 H HA 0.025 4.580 4.556 -0.000 0.000 0.253 155 H C 0.875 176.262 175.328 0.098 0.000 1.102 155 H CA -0.337 55.682 56.048 -0.049 0.000 1.482 155 H CB 0.438 29.934 29.762 -0.444 0.000 1.542 155 H HN 0.683 nan 8.280 nan 0.000 0.498 156 T N 0.598 115.480 114.554 0.546 0.000 3.272 156 T HA 0.115 4.464 4.350 -0.000 0.000 0.250 156 T C 1.976 176.920 174.700 0.407 0.000 1.082 156 T CA 0.066 62.390 62.100 0.372 0.000 0.968 156 T CB 0.049 69.081 68.868 0.274 0.000 1.015 156 T HN 0.529 nan 8.240 nan 0.000 0.563 157 G N 1.815 110.845 108.800 0.383 0.000 2.414 157 G HA2 0.040 4.000 3.960 -0.000 0.000 0.215 157 G HA3 0.040 4.000 3.960 -0.000 0.000 0.215 157 G C 1.821 176.777 174.900 0.094 0.000 1.188 157 G CA 0.512 45.767 45.100 0.258 0.000 0.783 157 G HN 0.645 nan 8.290 nan 0.000 0.537 158 A N 0.335 123.131 122.820 -0.040 0.000 1.903 158 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 158 A C 2.247 179.872 177.584 0.067 0.000 1.191 158 A CA 2.092 54.123 52.037 -0.010 0.000 0.638 158 A CB -0.954 18.017 19.000 -0.049 0.000 0.823 158 A HN 0.630 nan 8.150 nan 0.000 0.451 159 Y N 0.390 120.698 120.300 0.013 0.000 2.165 159 Y HA -0.094 4.455 4.550 -0.000 0.000 0.286 159 Y C 2.508 178.440 175.900 0.053 0.000 1.155 159 Y CA 1.668 59.789 58.100 0.036 0.000 1.164 159 Y CB -0.412 38.078 38.460 0.050 0.000 0.978 159 Y HN 0.295 nan 8.280 nan 0.000 0.513 160 A N -0.325 122.500 122.820 0.008 0.000 2.016 160 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 160 A C 1.742 179.286 177.584 -0.066 0.000 1.162 160 A CA 1.499 53.489 52.037 -0.078 0.000 0.662 160 A CB -0.489 18.596 19.000 0.142 0.000 0.812 160 A HN 0.533 nan 8.150 nan 0.000 0.450 161 D N 0.412 120.805 120.400 -0.012 0.000 2.277 161 D HA 0.173 4.813 4.640 -0.000 0.000 0.208 161 D C 1.123 177.398 176.300 -0.042 0.000 0.962 161 D CA 0.843 54.839 54.000 -0.007 0.000 0.865 161 D CB -0.416 40.395 40.800 0.019 0.000 0.939 161 D HN 0.402 nan 8.370 nan 0.000 0.510 162 A N 0.757 123.529 122.820 -0.079 0.000 2.608 162 A HA -0.057 4.263 4.320 -0.000 0.000 0.239 162 A C 1.672 179.217 177.584 -0.066 0.000 1.018 162 A CA 0.483 52.473 52.037 -0.077 0.000 0.766 162 A CB 0.312 19.243 19.000 -0.116 0.000 0.928 162 A HN 0.068 nan 8.150 nan 0.000 0.512 163 S N 0.388 116.064 115.700 -0.041 0.000 2.336 163 S HA 0.050 4.520 4.470 -0.000 0.000 0.216 163 S C 1.134 175.714 174.600 -0.032 0.000 1.032 163 S CA 1.556 59.737 58.200 -0.031 0.000 0.973 163 S CB -0.151 63.037 63.200 -0.020 0.000 0.888 163 S HN 1.232 nan 8.310 nan 0.000 0.455 164 T N -1.047 113.490 114.554 -0.028 0.000 2.893 164 T HA 0.506 4.856 4.350 -0.000 0.000 0.291 164 T C 1.254 175.942 174.700 -0.020 0.000 1.028 164 T CA -0.264 61.823 62.100 -0.022 0.000 0.995 164 T CB 1.517 70.376 68.868 -0.015 0.000 1.051 164 T HN 0.238 nan 8.240 nan 0.000 0.470 165 V N 1.207 121.112 119.914 -0.015 0.000 2.295 165 V HA -0.343 3.777 4.120 -0.000 0.000 0.261 165 V C 2.226 178.321 176.094 0.002 0.000 1.097 165 V CA 2.294 64.592 62.300 -0.005 0.000 1.100 165 V CB -1.900 29.924 31.823 0.001 0.000 0.737 165 V HN 0.856 nan 8.190 nan 0.000 0.458 166 L N -0.179 121.044 121.223 0.001 0.000 1.989 166 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 166 L C 2.969 179.843 176.870 0.007 0.000 1.071 166 L CA 2.567 57.410 54.840 0.004 0.000 0.749 166 L CB -0.497 41.562 42.059 0.000 0.000 0.890 166 L HN 0.454 nan 8.230 nan 0.000 0.431 167 E N -1.144 119.056 120.200 -0.001 0.000 2.299 167 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 167 E C 2.205 178.809 176.600 0.007 0.000 0.998 167 E CA 0.102 56.502 56.400 0.001 0.000 0.851 167 E CB 0.279 29.974 29.700 -0.009 0.000 0.795 167 E HN 0.239 nan 8.360 nan 0.000 0.492 168 R N 0.529 121.024 120.500 -0.008 0.000 2.070 168 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 168 R C 2.260 178.618 176.300 0.096 0.000 1.137 168 R CA 1.640 57.732 56.100 -0.014 0.000 0.945 168 R CB -0.076 30.187 30.300 -0.061 0.000 0.845 168 R HN -0.036 nan 8.270 nan 0.000 0.430 169 Q N -0.435 119.409 119.800 0.074 0.000 2.224 169 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 169 Q C 1.631 177.675 176.000 0.073 0.000 0.970 169 Q CA 1.674 57.528 55.803 0.085 0.000 0.865 169 Q CB -0.046 28.725 28.738 0.055 0.000 0.922 169 Q HN 0.418 nan 8.270 nan 0.000 0.445 170 A N 0.179 123.032 122.820 0.055 0.000 1.872 170 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 170 A C 1.900 179.515 177.584 0.052 0.000 1.187 170 A CA 1.305 53.364 52.037 0.037 0.000 0.614 170 A CB -0.450 18.561 19.000 0.017 0.000 0.826 170 A HN 0.310 nan 8.150 nan 0.000 0.442 171 E N -0.221 120.028 120.200 0.081 0.000 2.118 171 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 171 E C 1.940 178.628 176.600 0.146 0.000 0.992 171 E CA 1.212 57.682 56.400 0.117 0.000 0.804 171 E CB -0.553 29.243 29.700 0.160 0.000 0.741 171 E HN 0.494 nan 8.360 nan 0.000 0.458 172 L N 0.171 121.513 121.223 0.198 0.000 2.083 172 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 172 L C 2.269 179.163 176.870 0.040 0.000 1.083 172 L CA 1.581 56.489 54.840 0.114 0.000 0.752 172 L CB -0.411 41.751 42.059 0.171 0.000 0.899 172 L HN 0.056 nan 8.230 nan 0.000 0.433 173 M N -0.883 118.748 119.600 0.051 0.000 2.193 173 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 173 M C 2.409 178.729 176.300 0.033 0.000 1.071 173 M CA 1.465 56.785 55.300 0.034 0.000 1.140 173 M CB -0.350 32.266 32.600 0.026 0.000 1.369 173 M HN 0.203 nan 8.290 nan 0.000 0.423 174 R N 0.039 120.557 120.500 0.029 0.000 2.115 174 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 174 R C 1.996 178.331 176.300 0.059 0.000 1.133 174 R CA 2.434 58.551 56.100 0.027 0.000 0.935 174 R CB -0.704 29.605 30.300 0.015 0.000 0.853 174 R HN 0.371 nan 8.270 nan 0.000 0.433 175 I N 0.578 121.173 120.570 0.040 0.000 2.118 175 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 175 I C 2.566 178.703 176.117 0.035 0.000 1.070 175 I CA 1.700 63.016 61.300 0.027 0.000 1.327 175 I CB -0.400 37.578 38.000 -0.036 0.000 1.034 175 I HN 0.407 nan 8.210 nan 0.000 0.405 176 A N 0.310 123.143 122.820 0.021 0.000 1.908 176 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 176 A C 2.320 179.948 177.584 0.073 0.000 1.181 176 A CA 1.864 53.919 52.037 0.030 0.000 0.627 176 A CB -0.511 18.502 19.000 0.020 0.000 0.818 176 A HN 0.360 nan 8.150 nan 0.000 0.445 177 K N -0.524 119.943 120.400 0.110 0.000 2.097 177 K HA 0.010 4.329 4.320 -0.000 0.000 0.205 177 K C 2.227 179.002 176.600 0.292 0.000 1.050 177 K CA 0.980 57.381 56.287 0.189 0.000 0.938 177 K CB -0.290 32.316 32.500 0.177 0.000 0.718 177 K HN 0.433 nan 8.250 nan 0.000 0.442 178 A N 1.109 124.111 122.820 0.304 0.000 2.070 178 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 178 A C 2.140 179.776 177.584 0.087 0.000 1.159 178 A CA 1.775 53.976 52.037 0.273 0.000 0.656 178 A CB -0.357 18.793 19.000 0.250 0.000 0.800 178 A HN 0.331 nan 8.150 nan 0.000 0.453 179 A N -1.623 121.239 122.820 0.070 0.000 2.169 179 A HA 0.186 4.506 4.320 -0.000 0.000 0.210 179 A C 2.053 179.639 177.584 0.004 0.000 1.168 179 A CA 1.364 53.412 52.037 0.019 0.000 0.813 179 A CB -0.514 18.496 19.000 0.018 0.000 0.861 179 A HN 0.368 nan 8.150 nan 0.000 0.481 180 T N -1.237 113.341 114.554 0.039 0.000 2.857 180 T HA -0.111 4.238 4.350 -0.000 0.000 0.266 180 T C 1.759 176.465 174.700 0.010 0.000 1.048 180 T CA 1.555 63.675 62.100 0.033 0.000 1.139 180 T CB -0.385 68.525 68.868 0.072 0.000 0.874 180 T HN 0.514 nan 8.240 nan 0.000 0.455 181 Y N 2.387 122.578 120.300 -0.182 0.000 2.092 181 Y HA 0.086 4.636 4.550 -0.000 0.000 0.282 181 Y C 2.685 178.403 175.900 -0.303 0.000 1.126 181 Y CA 0.927 58.800 58.100 -0.378 0.000 1.111 181 Y CB -1.121 36.709 38.460 -1.050 0.000 0.987 181 Y HN 0.154 nan 8.280 nan 0.000 0.489 182 A N 0.895 123.550 122.820 -0.275 0.000 1.896 182 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 182 A C 2.462 179.898 177.584 -0.247 0.000 1.206 182 A CA 2.941 54.810 52.037 -0.279 0.000 0.647 182 A CB -1.755 17.167 19.000 -0.131 0.000 0.828 182 A HN 0.702 nan 8.150 nan 0.000 0.455 183 A N -0.851 121.870 122.820 -0.166 0.000 1.873 183 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 183 A C 2.424 179.915 177.584 -0.155 0.000 1.193 183 A CA 2.139 54.093 52.037 -0.138 0.000 0.629 183 A CB -1.495 17.453 19.000 -0.086 0.000 0.826 183 A HN 1.021 nan 8.150 nan 0.000 0.447 184 G N -1.332 107.370 108.800 -0.162 0.000 2.679 184 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.212 184 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.212 184 G C 0.989 175.770 174.900 -0.199 0.000 1.137 184 G CA 0.480 45.493 45.100 -0.145 0.000 0.787 184 G HN 0.395 nan 8.290 nan 0.000 0.534 185 K N 0.379 120.607 120.400 -0.287 0.000 2.493 185 K HA 0.267 4.587 4.320 -0.000 0.000 0.207 185 K C 1.492 177.970 176.600 -0.205 0.000 1.033 185 K CA 0.261 56.371 56.287 -0.294 0.000 1.161 185 K CB 0.475 32.693 32.500 -0.471 0.000 0.873 185 K HN 0.278 nan 8.250 nan 0.000 0.491 186 G N 0.939 109.639 108.800 -0.166 0.000 2.253 186 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 186 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 186 G C 0.351 175.158 174.900 -0.155 0.000 0.998 186 G CA 0.064 45.082 45.100 -0.136 0.000 0.621 186 G HN 0.265 nan 8.290 nan 0.000 0.524 187 L N -0.334 120.782 121.223 -0.178 0.000 2.470 187 L HA 0.668 5.008 4.340 -0.000 0.000 0.243 187 L C 0.636 177.355 176.870 -0.252 0.000 1.227 187 L CA -0.191 54.528 54.840 -0.202 0.000 0.824 187 L CB 0.522 42.478 42.059 -0.172 0.000 1.175 187 L HN 0.150 nan 8.230 nan 0.000 0.503 188 K N -0.241 119.940 120.400 -0.366 0.000 2.482 188 K HA 0.595 4.914 4.320 -0.000 0.000 0.251 188 K C -1.753 174.614 176.600 -0.389 0.000 0.936 188 K CA -0.391 55.580 56.287 -0.528 0.000 0.791 188 K CB 2.013 33.820 32.500 -1.155 0.000 1.213 188 K HN 0.218 nan 8.250 nan 0.000 0.428 189 V N 4.850 124.665 119.914 -0.165 0.000 2.531 189 V HA 0.523 4.643 4.120 -0.000 0.000 0.301 189 V C -0.998 175.149 176.094 0.089 0.000 1.034 189 V CA -0.838 61.451 62.300 -0.020 0.000 0.865 189 V CB 1.877 33.684 31.823 -0.028 0.000 0.995 189 V HN 0.844 nan 8.190 nan 0.000 0.424 190 N N 2.808 121.578 118.700 0.118 0.000 2.457 190 N HA 0.889 5.629 4.740 -0.000 0.000 0.290 190 N C -0.571 174.996 175.510 0.094 0.000 1.232 190 N CA -0.432 52.685 53.050 0.111 0.000 0.852 190 N CB 2.261 40.810 38.487 0.104 0.000 1.313 190 N HN 0.778 nan 8.380 nan 0.000 0.522 191 A N -0.802 122.064 122.820 0.078 0.000 2.475 191 A HA 0.925 5.244 4.320 -0.000 0.000 0.301 191 A C -0.379 177.273 177.584 0.115 0.000 1.059 191 A CA -0.396 51.702 52.037 0.102 0.000 0.710 191 A CB 1.685 20.715 19.000 0.050 0.000 1.288 191 A HN 0.745 nan 8.150 nan 0.000 0.408 192 G N 0.176 109.101 108.800 0.208 0.000 2.489 192 G HA2 0.609 4.568 3.960 -0.000 0.000 0.291 192 G HA3 0.609 4.568 3.960 -0.000 0.000 0.291 192 G C -1.140 173.954 174.900 0.323 0.000 1.487 192 G CA 0.107 45.310 45.100 0.170 0.000 0.795 192 G HN 2.004 nan 8.290 nan 0.000 0.513 193 H N -0.917 118.219 119.070 0.109 0.000 5.926 193 H HA 0.073 4.629 4.556 -0.000 0.000 0.814 193 H C 0.932 176.381 175.328 0.201 0.000 1.837 193 H CA 1.607 57.738 56.048 0.138 0.000 1.377 193 H CB -0.857 29.015 29.762 0.183 0.000 4.205 193 H HN 2.602 nan 8.280 nan 0.000 0.656 194 G N 3.476 112.306 108.800 0.050 0.000 2.194 194 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.236 194 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.236 194 G C 0.539 175.526 174.900 0.145 0.000 0.987 194 G CA 0.094 45.289 45.100 0.158 0.000 0.635 194 G HN 0.542 nan 8.290 nan 0.000 0.520 195 L N 2.212 123.505 121.223 0.117 0.000 2.499 195 L HA 0.449 4.788 4.340 -0.000 0.000 0.273 195 L C 1.440 178.312 176.870 0.005 0.000 1.195 195 L CA 0.902 55.794 54.840 0.088 0.000 0.882 195 L CB 0.574 42.654 42.059 0.035 0.000 1.133 195 L HN 0.515 nan 8.230 nan 0.000 0.483 196 T N -1.401 113.160 114.554 0.013 0.000 2.841 196 T HA 0.305 4.655 4.350 -0.000 0.000 0.276 196 T C 0.755 175.357 174.700 -0.162 0.000 1.003 196 T CA -0.542 61.528 62.100 -0.049 0.000 0.995 196 T CB 0.546 69.476 68.868 0.103 0.000 1.260 196 T HN 0.344 nan 8.240 nan 0.000 0.581 197 Y N -0.432 119.782 120.300 -0.142 0.000 2.616 197 Y HA 0.122 4.671 4.550 -0.000 0.000 0.296 197 Y C 1.827 177.447 175.900 -0.467 0.000 1.154 197 Y CA 0.864 58.772 58.100 -0.319 0.000 1.325 197 Y CB -0.401 37.790 38.460 -0.447 0.000 1.007 197 Y HN 0.753 nan 8.280 nan 0.000 0.542 198 H N -1.974 117.188 119.070 0.152 0.000 3.058 198 H HA 0.176 4.732 4.556 -0.000 0.000 0.266 198 H C 0.936 176.318 175.328 0.091 0.000 1.135 198 H CA 0.278 56.392 56.048 0.109 0.000 1.174 198 H CB 0.281 30.096 29.762 0.087 0.000 1.581 198 H HN 0.441 nan 8.280 nan 0.000 0.553 199 N N -0.806 117.995 118.700 0.169 0.000 2.118 199 N HA -0.013 4.727 4.740 -0.000 0.000 0.226 199 N C 0.845 176.502 175.510 0.244 0.000 1.305 199 N CA 0.161 53.339 53.050 0.212 0.000 0.890 199 N CB 0.421 39.011 38.487 0.172 0.000 1.118 199 N HN 0.011 nan 8.380 nan 0.000 0.511 200 V N 1.712 121.696 119.914 0.116 0.000 2.427 200 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 200 V C 2.292 178.409 176.094 0.039 0.000 1.051 200 V CA 1.906 64.237 62.300 0.051 0.000 1.048 200 V CB -0.292 31.503 31.823 -0.047 0.000 0.666 200 V HN 0.300 nan 8.190 nan 0.000 0.456 201 Q N -0.051 119.780 119.800 0.051 0.000 2.061 201 Q HA -0.182 4.157 4.340 -0.000 0.000 0.204 201 Q C 0.010 176.030 176.000 0.034 0.000 0.984 201 Q CA 2.333 58.158 55.803 0.038 0.000 0.846 201 Q CB -1.318 27.447 28.738 0.046 0.000 0.902 201 Q HN 0.570 nan 8.270 nan 0.000 0.421 202 P HA -0.133 nan 4.420 nan 0.000 0.222 202 P C 0.938 178.211 177.300 -0.044 0.000 1.147 202 P CA 1.035 64.159 63.100 0.040 0.000 0.790 202 P CB 0.014 31.786 31.700 0.120 0.000 0.780 203 I N -0.665 119.848 120.570 -0.095 0.000 2.400 203 I HA -0.032 4.138 4.170 -0.000 0.000 0.248 203 I C 2.229 178.304 176.117 -0.069 0.000 1.109 203 I CA 0.966 62.179 61.300 -0.145 0.000 1.425 203 I CB -1.962 35.924 38.000 -0.189 0.000 1.094 203 I HN -0.103 nan 8.210 nan 0.000 0.425 204 A N 1.252 124.047 122.820 -0.042 0.000 1.940 204 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 204 A C 2.429 180.000 177.584 -0.022 0.000 1.176 204 A CA 1.875 53.895 52.037 -0.030 0.000 0.631 204 A CB -0.719 18.267 19.000 -0.024 0.000 0.814 204 A HN 0.401 nan 8.150 nan 0.000 0.446 205 A N -0.673 122.138 122.820 -0.015 0.000 2.216 205 A HA 0.275 4.595 4.320 -0.000 0.000 0.214 205 A C 0.865 178.444 177.584 -0.008 0.000 1.160 205 A CA 0.188 52.221 52.037 -0.006 0.000 0.725 205 A CB -0.562 18.440 19.000 0.003 0.000 0.784 205 A HN 0.462 nan 8.150 nan 0.000 0.472 206 L N -0.053 121.160 121.223 -0.016 0.000 2.315 206 L HA 0.199 4.539 4.340 -0.000 0.000 0.283 206 L C -1.596 175.270 176.870 -0.007 0.000 1.089 206 L CA -1.825 53.008 54.840 -0.012 0.000 0.833 206 L CB 0.666 42.712 42.059 -0.021 0.000 1.170 206 L HN 0.033 nan 8.230 nan 0.000 0.442 207 P HA -0.199 nan 4.420 nan 0.000 0.216 207 P C 0.845 178.146 177.300 0.001 0.000 1.153 207 P CA 1.266 64.366 63.100 -0.000 0.000 0.858 207 P CB 0.281 31.982 31.700 0.001 0.000 0.789 208 E N -1.662 118.538 120.200 0.000 0.000 2.418 208 E HA -0.024 4.326 4.350 -0.000 0.000 0.197 208 E C 0.550 177.159 176.600 0.014 0.000 1.026 208 E CA 0.446 56.846 56.400 -0.001 0.000 0.862 208 E CB -0.680 29.013 29.700 -0.011 0.000 0.799 208 E HN 0.194 nan 8.360 nan 0.000 0.518 209 M N 1.166 120.774 119.600 0.013 0.000 2.364 209 M HA 0.005 4.484 4.480 -0.000 0.000 0.342 209 M C 0.879 177.209 176.300 0.049 0.000 1.601 209 M CA 0.557 55.873 55.300 0.027 0.000 1.156 209 M CB -0.016 32.585 32.600 0.002 0.000 1.912 209 M HN 0.160 nan 8.290 nan 0.000 0.460 210 H N 2.927 121.992 119.070 -0.008 0.000 2.294 210 H HA 0.126 4.682 4.556 -0.000 0.000 0.306 210 H C 0.045 175.377 175.328 0.006 0.000 1.065 210 H CA 1.546 57.600 56.048 0.011 0.000 1.343 210 H CB 0.650 30.437 29.762 0.041 0.000 1.396 210 H HN 0.700 nan 8.280 nan 0.000 0.506 211 E N 0.054 120.283 120.200 0.048 0.000 2.290 211 E HA 0.320 4.669 4.350 -0.000 0.000 0.274 211 E C -1.637 174.948 176.600 -0.024 0.000 0.889 211 E CA -0.577 55.792 56.400 -0.051 0.000 0.760 211 E CB 1.301 30.984 29.700 -0.028 0.000 1.206 211 E HN 0.295 nan 8.360 nan 0.000 0.419 212 L N 3.849 125.041 121.223 -0.051 0.000 2.282 212 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 212 L C -0.334 176.501 176.870 -0.059 0.000 1.033 212 L CA -0.987 53.829 54.840 -0.041 0.000 0.807 212 L CB 1.115 43.147 42.059 -0.046 0.000 1.209 212 L HN 0.447 nan 8.230 nan 0.000 0.423 213 N N 5.169 123.836 118.700 -0.056 0.000 2.462 213 N HA 0.486 5.226 4.740 -0.000 0.000 0.242 213 N C -0.708 174.757 175.510 -0.075 0.000 1.010 213 N CA -0.082 52.920 53.050 -0.080 0.000 0.939 213 N CB 1.565 39.988 38.487 -0.107 0.000 1.127 213 N HN 0.449 nan 8.380 nan 0.000 0.509 214 I N 0.223 120.746 120.570 -0.080 0.000 2.474 214 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 214 I C 1.193 177.271 176.117 -0.066 0.000 1.005 214 I CA -0.488 60.763 61.300 -0.082 0.000 1.113 214 I CB 2.253 40.181 38.000 -0.119 0.000 1.289 214 I HN 0.481 nan 8.210 nan 0.000 0.436 215 G N 1.934 110.712 108.800 -0.036 0.000 2.482 215 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.184 215 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.184 215 G C 1.125 176.075 174.900 0.084 0.000 1.331 215 G CA 0.240 45.351 45.100 0.020 0.000 0.668 215 G HN 0.620 nan 8.290 nan 0.000 0.631 216 H N 1.315 120.388 119.070 0.004 0.000 2.387 216 H HA 0.181 4.737 4.556 -0.000 0.000 0.299 216 H C 2.514 177.826 175.328 -0.027 0.000 1.090 216 H CA 2.130 58.159 56.048 -0.032 0.000 1.332 216 H CB -0.049 29.634 29.762 -0.131 0.000 1.386 216 H HN 0.318 nan 8.280 nan 0.000 0.516 217 A N 0.189 122.977 122.820 -0.053 0.000 1.968 217 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 217 A C 2.481 180.084 177.584 0.031 0.000 1.169 217 A CA 1.219 53.217 52.037 -0.065 0.000 0.638 217 A CB -0.549 18.422 19.000 -0.047 0.000 0.812 217 A HN 0.481 nan 8.150 nan 0.000 0.446 218 I N 0.152 120.721 120.570 -0.002 0.000 2.163 218 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 218 I C 2.076 178.224 176.117 0.052 0.000 1.081 218 I CA 0.817 62.167 61.300 0.083 0.000 1.353 218 I CB -0.306 37.707 38.000 0.022 0.000 1.054 218 I HN 0.208 nan 8.210 nan 0.000 0.407 219 I N 1.229 121.798 120.570 -0.001 0.000 2.208 219 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 219 I C 2.731 178.811 176.117 -0.062 0.000 1.097 219 I CA 1.818 63.114 61.300 -0.008 0.000 1.363 219 I CB -2.235 35.791 38.000 0.044 0.000 1.051 219 I HN 0.260 nan 8.210 nan 0.000 0.413 220 G N 0.256 108.950 108.800 -0.177 0.000 2.440 220 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 220 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 220 G C 1.642 176.497 174.900 -0.075 0.000 1.154 220 G CA 1.034 46.019 45.100 -0.193 0.000 0.767 220 G HN 0.386 nan 8.290 nan 0.000 0.552 221 Q N 0.549 120.340 119.800 -0.015 0.000 2.083 221 Q HA 0.228 4.568 4.340 -0.000 0.000 0.198 221 Q C 2.702 178.681 176.000 -0.035 0.000 0.969 221 Q CA 1.694 57.472 55.803 -0.040 0.000 0.838 221 Q CB -0.599 28.078 28.738 -0.101 0.000 0.900 221 Q HN 0.347 nan 8.270 nan 0.000 0.436 222 A N 0.068 122.887 122.820 -0.002 0.000 1.892 222 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 222 A C 2.181 179.761 177.584 -0.006 0.000 1.188 222 A CA 2.303 54.341 52.037 0.001 0.000 0.631 222 A CB -1.413 17.599 19.000 0.019 0.000 0.822 222 A HN 0.505 nan 8.150 nan 0.000 0.447 223 V N -2.984 116.926 119.914 -0.008 0.000 2.660 223 V HA -0.287 3.833 4.120 -0.000 0.000 0.257 223 V C 2.218 178.306 176.094 -0.011 0.000 1.088 223 V CA 2.027 64.325 62.300 -0.003 0.000 1.106 223 V CB -1.024 30.799 31.823 -0.001 0.000 0.686 223 V HN 0.428 nan 8.190 nan 0.000 0.481 224 M N 1.976 121.562 119.600 -0.023 0.000 2.155 224 M HA 0.035 4.515 4.480 -0.000 0.000 0.258 224 M C 2.265 178.548 176.300 -0.029 0.000 1.092 224 M CA 2.458 57.742 55.300 -0.028 0.000 1.153 224 M CB -1.514 31.062 32.600 -0.040 0.000 1.316 224 M HN 0.695 nan 8.290 nan 0.000 0.431 225 T N -2.544 111.987 114.554 -0.038 0.000 3.054 225 T HA 0.512 4.862 4.350 -0.000 0.000 0.255 225 T C 0.756 175.441 174.700 -0.025 0.000 1.035 225 T CA 0.290 62.368 62.100 -0.038 0.000 0.941 225 T CB 0.049 68.881 68.868 -0.059 0.000 1.026 225 T HN 0.615 nan 8.240 nan 0.000 0.533 226 G N 1.023 109.814 108.800 -0.015 0.000 2.697 226 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 226 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 226 G C -0.127 174.778 174.900 0.008 0.000 1.179 226 G CA -0.331 44.768 45.100 -0.001 0.000 0.765 226 G HN 0.341 nan 8.290 nan 0.000 0.649 227 L N 1.876 123.111 121.223 0.020 0.000 2.141 227 L HA 0.288 4.628 4.340 -0.000 0.000 0.209 227 L C 2.961 179.851 176.870 0.033 0.000 1.094 227 L CA 3.370 58.228 54.840 0.030 0.000 0.763 227 L CB -0.758 41.322 42.059 0.035 0.000 0.908 227 L HN 1.390 nan 8.230 nan 0.000 0.437 228 A N -0.514 122.322 122.820 0.027 0.000 1.858 228 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 228 A C 2.456 180.054 177.584 0.023 0.000 1.190 228 A CA 1.816 53.869 52.037 0.026 0.000 0.617 228 A CB -1.204 17.808 19.000 0.020 0.000 0.827 228 A HN 0.508 nan 8.150 nan 0.000 0.443 229 A N -0.239 122.588 122.820 0.012 0.000 1.902 229 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 229 A C 2.517 180.110 177.584 0.015 0.000 1.181 229 A CA 2.172 54.210 52.037 0.002 0.000 0.623 229 A CB -1.069 17.919 19.000 -0.020 0.000 0.818 229 A HN 1.072 nan 8.150 nan 0.000 0.443 230 A N -0.518 122.319 122.820 0.028 0.000 1.865 230 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 230 A C 2.270 179.970 177.584 0.194 0.000 1.191 230 A CA 1.954 54.052 52.037 0.102 0.000 0.623 230 A CB -1.049 18.021 19.000 0.118 0.000 0.826 230 A HN 0.384 nan 8.150 nan 0.000 0.444 231 V N -0.472 119.506 119.914 0.107 0.000 2.237 231 V HA -0.246 3.873 4.120 -0.000 0.000 0.245 231 V C 2.725 178.860 176.094 0.068 0.000 1.046 231 V CA 2.534 64.877 62.300 0.073 0.000 1.007 231 V CB -1.419 30.426 31.823 0.038 0.000 0.638 231 V HN 0.607 nan 8.190 nan 0.000 0.445 232 T N -0.072 114.514 114.554 0.053 0.000 2.649 232 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 232 T C 1.624 176.362 174.700 0.062 0.000 1.036 232 T CA 2.096 64.221 62.100 0.043 0.000 1.157 232 T CB -0.456 68.430 68.868 0.029 0.000 0.861 232 T HN 0.514 nan 8.240 nan 0.000 0.445 233 D N 0.167 120.627 120.400 0.099 0.000 2.149 233 D HA -0.001 4.639 4.640 -0.000 0.000 0.201 233 D C 2.016 178.442 176.300 0.210 0.000 0.972 233 D CA 0.719 54.796 54.000 0.128 0.000 0.835 233 D CB -0.383 40.460 40.800 0.072 0.000 0.966 233 D HN 0.235 nan 8.370 nan 0.000 0.476 234 M N 1.066 120.829 119.600 0.272 0.000 2.108 234 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 234 M C 1.808 178.107 176.300 -0.001 0.000 1.066 234 M CA 1.540 56.861 55.300 0.035 0.000 1.107 234 M CB -0.122 32.385 32.600 -0.156 0.000 1.356 234 M HN -0.260 nan 8.290 nan 0.000 0.406 235 K N -0.669 119.741 120.400 0.016 0.000 2.057 235 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 235 K C 1.732 178.337 176.600 0.007 0.000 1.049 235 K CA 1.584 57.871 56.287 0.000 0.000 0.931 235 K CB -0.741 31.761 32.500 0.004 0.000 0.714 235 K HN 0.283 nan 8.250 nan 0.000 0.440 236 V N 1.091 121.019 119.914 0.024 0.000 2.287 236 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 236 V C 2.271 178.379 176.094 0.024 0.000 1.053 236 V CA 1.829 64.143 62.300 0.024 0.000 1.027 236 V CB -0.418 31.422 31.823 0.029 0.000 0.646 236 V HN 0.304 nan 8.190 nan 0.000 0.447 237 L N -1.379 119.865 121.223 0.035 0.000 2.079 237 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 237 L C 2.513 179.387 176.870 0.007 0.000 1.081 237 L CA 1.820 56.676 54.840 0.028 0.000 0.752 237 L CB -0.434 41.646 42.059 0.034 0.000 0.896 237 L HN 0.348 nan 8.230 nan 0.000 0.433 238 M N -1.051 118.544 119.600 -0.008 0.000 2.132 238 M HA -0.181 4.298 4.480 -0.000 0.000 0.263 238 M C 2.434 178.726 176.300 -0.013 0.000 1.065 238 M CA 1.657 56.946 55.300 -0.019 0.000 1.122 238 M CB -0.215 32.364 32.600 -0.035 0.000 1.365 238 M HN 0.098 nan 8.290 nan 0.000 0.411 239 R N -0.068 120.427 120.500 -0.008 0.000 2.073 239 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 239 R C 2.132 178.433 176.300 0.000 0.000 1.134 239 R CA 1.160 57.257 56.100 -0.005 0.000 0.952 239 R CB -0.320 29.979 30.300 -0.002 0.000 0.850 239 R HN 0.269 nan 8.270 nan 0.000 0.433 240 E N 0.676 120.879 120.200 0.006 0.000 2.118 240 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 240 E C 2.001 178.607 176.600 0.011 0.000 0.992 240 E CA 1.458 57.865 56.400 0.011 0.000 0.804 240 E CB -0.341 29.370 29.700 0.017 0.000 0.741 240 E HN 0.374 nan 8.360 nan 0.000 0.458 241 A N 1.084 123.909 122.820 0.009 0.000 1.948 241 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 241 A C 1.955 179.542 177.584 0.005 0.000 1.177 241 A CA 1.361 53.403 52.037 0.008 0.000 0.636 241 A CB -0.309 18.693 19.000 0.003 0.000 0.815 241 A HN 0.074 nan 8.150 nan 0.000 0.449 242 R N -1.391 119.109 120.500 0.001 0.000 2.515 242 R HA 0.226 4.566 4.340 -0.000 0.000 0.294 242 R C 0.531 176.832 176.300 0.002 0.000 1.021 242 R CA -0.117 55.982 56.100 -0.001 0.000 1.081 242 R CB 0.169 30.465 30.300 -0.007 0.000 1.263 242 R HN 0.467 nan 8.270 nan 0.000 0.557 243 R N 0.000 120.503 120.500 0.005 0.000 2.786 243 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 243 R CA 0.000 56.104 56.100 0.006 0.000 0.921 243 R CB 0.000 30.304 30.300 0.006 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535