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 3hn2_1_A DATA FIRST_RESID 2 DATA SEQUENCE RIAIVGAGAL GLYYGALLQR SGEDVHFLLR RDYEAIAGNG LKVFSINGDF DATA SEQUENCE TLPHVKGYRA PEEIGPMDLV LVGLKTFANS RYEELIRPLV EEGTQILTLQ DATA SEQUENCE NGLGNEEALA TLFGAERIIG GVAFLCSNRG EPGEVHHLGA GRIILGEFLP DATA SEQUENCE RDTGRIEELA AMFRQAGVDC RTTDDLKRAR WEKLVWNIPF NGLCALLQQP DATA SEQUENCE VNLILARDVS RKLVRGIMLE VIAGANAQGL ATFIADGYVD DMLEFTDAMG DATA SEQUENCE EYKPSMEIDR EEGRPLEIAA IFRTPLAYGA REGIAMPRVE MLATLLEQAT DATA SEQUENCE GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.296 176.300 -0.007 0.000 0.893 2 R CA 0.000 56.109 56.100 0.015 0.000 0.921 2 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 3 I N 2.262 122.853 120.570 0.035 0.000 2.404 3 I HA 0.650 4.798 4.170 -0.036 0.000 0.293 3 I C -0.523 175.611 176.117 0.028 0.000 0.992 3 I CA -0.656 60.626 61.300 -0.030 0.000 1.149 3 I CB 1.978 39.908 38.000 -0.117 0.000 1.315 3 I HN 0.370 nan 8.210 nan 0.000 0.446 4 A N 7.211 129.999 122.820 -0.053 0.000 2.342 4 A HA 0.805 5.103 4.320 -0.036 0.000 0.323 4 A C -0.903 176.619 177.584 -0.102 0.000 1.125 4 A CA -0.512 51.486 52.037 -0.064 0.000 0.785 4 A CB 0.802 19.747 19.000 -0.090 0.000 1.221 4 A HN 0.478 nan 8.150 nan 0.000 0.463 5 I N 3.251 123.741 120.570 -0.134 0.000 2.312 5 I HA 0.288 4.436 4.170 -0.036 0.000 0.290 5 I C -0.476 175.665 176.117 0.040 0.000 1.008 5 I CA -0.496 60.754 61.300 -0.085 0.000 1.226 5 I CB 0.961 38.832 38.000 -0.214 0.000 1.371 5 I HN 0.247 nan 8.210 nan 0.000 0.468 6 V N 6.509 126.454 119.914 0.052 0.000 2.284 6 V HA 0.760 4.859 4.120 -0.036 0.000 0.274 6 V C 0.724 176.878 176.094 0.099 0.000 1.023 6 V CA 0.150 62.496 62.300 0.077 0.000 0.808 6 V CB 0.754 32.608 31.823 0.052 0.000 1.035 6 V HN 1.104 nan 8.190 nan 0.000 0.445 7 G N 3.238 112.109 108.800 0.118 0.000 4.444 7 G HA2 0.367 4.305 3.960 -0.036 0.000 0.158 7 G HA3 0.367 4.305 3.960 -0.036 0.000 0.158 7 G C 0.639 175.615 174.900 0.127 0.000 1.789 7 G CA 0.380 45.545 45.100 0.108 0.000 0.886 7 G HN 1.758 nan 8.290 nan 0.000 0.284 8 A N 0.047 122.972 122.820 0.175 0.000 2.872 8 A HA 0.226 4.524 4.320 -0.036 0.000 0.273 8 A C 1.655 179.314 177.584 0.126 0.000 1.442 8 A CA 2.121 54.268 52.037 0.183 0.000 0.801 8 A CB -1.678 17.427 19.000 0.175 0.000 1.031 8 A HN 2.204 nan 8.150 nan 0.000 0.582 9 G N -2.172 106.698 108.800 0.118 0.000 2.574 9 G HA2 0.661 4.600 3.960 -0.036 0.000 0.248 9 G HA3 0.661 4.600 3.960 -0.036 0.000 0.248 9 G C 1.216 176.170 174.900 0.090 0.000 1.422 9 G CA 0.216 45.371 45.100 0.091 0.000 1.051 9 G HN 1.590 nan 8.290 nan 0.000 0.560 10 A N -1.082 121.780 122.820 0.069 0.000 2.168 10 A HA 0.201 4.499 4.320 -0.036 0.000 0.215 10 A C 2.034 179.636 177.584 0.032 0.000 1.152 10 A CA 1.799 53.868 52.037 0.052 0.000 0.716 10 A CB -0.396 18.625 19.000 0.035 0.000 0.794 10 A HN 0.950 nan 8.150 nan 0.000 0.465 11 L N -4.683 116.573 121.223 0.055 0.000 2.624 11 L HA 0.514 4.833 4.340 -0.036 0.000 0.222 11 L C 1.957 178.914 176.870 0.144 0.000 1.046 11 L CA 1.411 56.267 54.840 0.027 0.000 0.872 11 L CB -0.894 41.202 42.059 0.062 0.000 1.190 11 L HN 0.004 nan 8.230 nan 0.000 0.487 12 G N 0.923 109.842 108.800 0.198 0.000 2.408 12 G HA2 -0.110 3.828 3.960 -0.036 0.000 0.217 12 G HA3 -0.110 3.828 3.960 -0.036 0.000 0.217 12 G C 1.492 176.590 174.900 0.329 0.000 1.150 12 G CA 1.218 46.473 45.100 0.258 0.000 0.776 12 G HN 0.346 nan 8.290 nan 0.000 0.542 13 L N -1.075 120.324 121.223 0.292 0.000 2.027 13 L HA -0.030 4.288 4.340 -0.036 0.000 0.206 13 L C 2.565 179.597 176.870 0.270 0.000 1.074 13 L CA 1.234 56.260 54.840 0.310 0.000 0.745 13 L CB -0.523 41.597 42.059 0.102 0.000 0.898 13 L HN 0.286 nan 8.230 nan 0.000 0.433 14 Y N -0.099 120.221 120.300 0.032 0.000 2.128 14 Y HA -0.341 4.192 4.550 -0.028 0.000 0.284 14 Y C 2.475 178.396 175.900 0.035 0.000 1.154 14 Y CA 1.690 59.755 58.100 -0.059 0.000 1.149 14 Y CB -0.505 37.804 38.460 -0.253 0.000 0.976 14 Y HN 0.059 nan 8.280 nan 0.000 0.505 15 Y N -0.245 120.097 120.300 0.071 0.000 2.263 15 Y HA 0.016 4.542 4.550 -0.039 0.000 0.292 15 Y C 2.731 178.658 175.900 0.045 0.000 1.130 15 Y CA 0.980 59.084 58.100 0.007 0.000 1.179 15 Y CB -1.187 37.379 38.460 0.177 0.000 0.998 15 Y HN 0.192 nan 8.280 nan 0.000 0.532 16 G N -0.616 108.348 108.800 0.274 0.000 2.408 16 G HA2 -0.172 3.766 3.960 -0.036 0.000 0.217 16 G HA3 -0.172 3.766 3.960 -0.036 0.000 0.217 16 G C 1.914 176.998 174.900 0.306 0.000 1.150 16 G CA 0.924 46.115 45.100 0.151 0.000 0.776 16 G HN 0.451 nan 8.290 nan 0.000 0.542 17 A N 0.471 123.524 122.820 0.388 0.000 1.930 17 A HA 0.177 4.476 4.320 -0.036 0.000 0.217 17 A C 2.385 180.130 177.584 0.268 0.000 1.175 17 A CA 0.982 53.214 52.037 0.325 0.000 0.627 17 A CB -0.300 18.820 19.000 0.201 0.000 0.815 17 A HN 0.349 nan 8.150 nan 0.000 0.443 18 L N -0.863 120.428 121.223 0.112 0.000 2.156 18 L HA -0.103 4.216 4.340 -0.036 0.000 0.208 18 L C 2.492 179.336 176.870 -0.043 0.000 1.095 18 L CA 0.649 55.470 54.840 -0.031 0.000 0.770 18 L CB -0.476 41.499 42.059 -0.141 0.000 0.914 18 L HN 0.357 nan 8.230 nan 0.000 0.439 19 L N -0.121 121.094 121.223 -0.013 0.000 2.017 19 L HA -0.246 4.072 4.340 -0.036 0.000 0.208 19 L C 2.800 179.625 176.870 -0.075 0.000 1.073 19 L CA 1.708 56.497 54.840 -0.084 0.000 0.745 19 L CB -0.447 41.534 42.059 -0.130 0.000 0.894 19 L HN 0.411 nan 8.230 nan 0.000 0.432 20 Q N -0.705 119.082 119.800 -0.022 0.000 2.311 20 Q HA -0.175 4.144 4.340 -0.036 0.000 0.203 20 Q C 2.246 178.235 176.000 -0.018 0.000 0.954 20 Q CA 0.671 56.464 55.803 -0.017 0.000 0.885 20 Q CB -0.255 28.496 28.738 0.023 0.000 0.963 20 Q HN 0.253 nan 8.270 nan 0.000 0.471 21 R N 1.223 121.707 120.500 -0.027 0.000 2.152 21 R HA -0.069 4.249 4.340 -0.036 0.000 0.232 21 R C 1.270 177.494 176.300 -0.126 0.000 1.117 21 R CA 1.629 57.664 56.100 -0.108 0.000 0.981 21 R CB -0.095 30.017 30.300 -0.313 0.000 0.870 21 R HN 0.484 nan 8.270 nan 0.000 0.451 22 S N -1.318 114.315 115.700 -0.112 0.000 2.614 22 S HA 0.223 4.671 4.470 -0.036 0.000 0.230 22 S C 0.632 175.186 174.600 -0.078 0.000 0.952 22 S CA 0.157 58.298 58.200 -0.098 0.000 0.949 22 S CB 0.610 63.749 63.200 -0.101 0.000 0.786 22 S HN 0.427 nan 8.310 nan 0.000 0.478 23 G N 0.438 109.199 108.800 -0.066 0.000 2.470 23 G HA2 -0.161 3.777 3.960 -0.036 0.000 0.286 23 G HA3 -0.161 3.777 3.960 -0.036 0.000 0.286 23 G C -0.510 174.352 174.900 -0.064 0.000 1.115 23 G CA -0.254 44.814 45.100 -0.053 0.000 1.122 23 G HN 0.542 nan 8.290 nan 0.000 0.522 24 E N -0.362 119.793 120.200 -0.076 0.000 2.256 24 E HA 0.500 4.829 4.350 -0.036 0.000 0.267 24 E C -0.566 175.978 176.600 -0.094 0.000 0.892 24 E CA -0.880 55.465 56.400 -0.090 0.000 0.775 24 E CB 1.190 30.815 29.700 -0.126 0.000 1.207 24 E HN 0.093 nan 8.360 nan 0.000 0.420 25 D N 2.439 122.789 120.400 -0.083 0.000 2.455 25 D HA 0.130 4.748 4.640 -0.036 0.000 0.234 25 D C -1.114 175.052 176.300 -0.223 0.000 1.224 25 D CA 0.011 53.943 54.000 -0.113 0.000 0.999 25 D CB -0.087 40.720 40.800 0.011 0.000 1.072 25 D HN 0.035 nan 8.370 nan 0.000 0.514 26 V N 4.263 123.988 119.914 -0.316 0.000 2.439 26 V HA 0.280 4.378 4.120 -0.036 0.000 0.282 26 V C -0.285 175.524 176.094 -0.476 0.000 1.039 26 V CA -0.653 61.442 62.300 -0.341 0.000 0.913 26 V CB 1.352 32.993 31.823 -0.303 0.000 0.983 26 V HN 0.419 nan 8.190 nan 0.000 0.460 27 H N 4.235 123.218 119.070 -0.146 0.000 2.762 27 H HA 0.504 5.039 4.556 -0.035 0.000 0.310 27 H C -0.882 174.436 175.328 -0.016 0.000 1.004 27 H CA -0.381 55.699 56.048 0.053 0.000 1.267 27 H CB 0.720 30.512 29.762 0.051 0.000 1.437 27 H HN 0.499 nan 8.280 nan 0.000 0.498 28 F N 2.387 122.478 119.950 0.235 0.000 2.427 28 F HA 0.138 4.642 4.527 -0.038 0.000 0.352 28 F C 0.247 176.194 175.800 0.245 0.000 1.100 28 F CA -0.773 57.336 58.000 0.182 0.000 1.191 28 F CB 0.779 39.845 39.000 0.109 0.000 1.128 28 F HN 0.357 nan 8.300 nan 0.000 0.533 29 L N 5.906 127.333 121.223 0.340 0.000 2.288 29 L HA 0.355 4.674 4.340 -0.036 0.000 0.283 29 L C -1.011 176.013 176.870 0.257 0.000 1.072 29 L CA -0.266 54.736 54.840 0.269 0.000 0.862 29 L CB -0.499 41.655 42.059 0.158 0.000 1.245 29 L HN 0.318 nan 8.230 nan 0.000 0.432 30 L N 4.774 126.166 121.223 0.283 0.000 2.379 30 L HA 0.496 4.814 4.340 -0.036 0.000 0.269 30 L C 1.020 177.999 176.870 0.181 0.000 1.084 30 L CA 0.144 55.126 54.840 0.236 0.000 0.802 30 L CB 1.141 43.365 42.059 0.275 0.000 1.175 30 L HN 0.705 nan 8.230 nan 0.000 0.448 31 R N 0.803 121.390 120.500 0.146 0.000 4.019 31 R HA 0.145 4.463 4.340 -0.036 0.000 0.140 31 R C 1.837 178.201 176.300 0.106 0.000 1.486 31 R CA -0.045 56.118 56.100 0.106 0.000 1.119 31 R CB 0.182 30.535 30.300 0.089 0.000 1.357 31 R HN 0.613 nan 8.270 nan 0.000 0.449 32 R N 1.093 121.650 120.500 0.095 0.000 2.081 32 R HA -0.109 4.209 4.340 -0.036 0.000 0.235 32 R C -0.463 175.888 176.300 0.085 0.000 1.131 32 R CA 2.334 58.482 56.100 0.081 0.000 0.960 32 R CB -0.059 30.283 30.300 0.070 0.000 0.856 32 R HN 0.326 nan 8.270 nan 0.000 0.436 33 D N -0.808 119.647 120.400 0.091 0.000 2.749 33 D HA -0.000 4.618 4.640 -0.036 0.000 0.338 33 D C 0.056 176.408 176.300 0.087 0.000 1.236 33 D CA -0.589 53.453 54.000 0.070 0.000 0.845 33 D CB -0.236 40.582 40.800 0.030 0.000 1.080 33 D HN 0.277 nan 8.370 nan 0.000 0.497 34 Y N 2.061 122.368 120.300 0.012 0.000 2.184 34 Y HA -0.152 4.376 4.550 -0.037 0.000 0.290 34 Y C 2.031 177.927 175.900 -0.007 0.000 1.129 34 Y CA 1.738 59.843 58.100 0.008 0.000 1.144 34 Y CB 0.375 38.851 38.460 0.026 0.000 0.995 34 Y HN 0.135 nan 8.280 nan 0.000 0.513 35 E N 0.116 120.314 120.200 -0.004 0.000 2.150 35 E HA -0.150 4.178 4.350 -0.036 0.000 0.193 35 E C 2.141 178.669 176.600 -0.120 0.000 0.985 35 E CA 1.026 57.374 56.400 -0.087 0.000 0.814 35 E CB -0.446 29.281 29.700 0.045 0.000 0.752 35 E HN 0.506 nan 8.360 nan 0.000 0.466 36 A N 1.475 124.246 122.820 -0.082 0.000 2.014 36 A HA 0.025 4.324 4.320 -0.036 0.000 0.218 36 A C 2.161 179.673 177.584 -0.119 0.000 1.163 36 A CA 0.737 52.728 52.037 -0.076 0.000 0.652 36 A CB -0.329 18.647 19.000 -0.040 0.000 0.808 36 A HN 0.249 nan 8.150 nan 0.000 0.449 37 I N -1.299 119.167 120.570 -0.173 0.000 3.462 37 I HA 0.055 4.203 4.170 -0.036 0.000 0.290 37 I C 2.534 178.501 176.117 -0.251 0.000 1.236 37 I CA 0.683 61.859 61.300 -0.207 0.000 1.418 37 I CB -0.013 37.853 38.000 -0.223 0.000 1.102 37 I HN 0.256 nan 8.210 nan 0.000 0.441 38 A N 1.174 123.780 122.820 -0.357 0.000 2.014 38 A HA 0.067 4.365 4.320 -0.036 0.000 0.218 38 A C 2.320 179.790 177.584 -0.190 0.000 1.163 38 A CA 1.560 53.382 52.037 -0.358 0.000 0.652 38 A CB -0.916 17.700 19.000 -0.640 0.000 0.808 38 A HN 0.412 nan 8.150 nan 0.000 0.449 39 G N -0.436 108.268 108.800 -0.159 0.000 2.417 39 G HA2 -0.113 3.825 3.960 -0.036 0.000 0.212 39 G HA3 -0.113 3.825 3.960 -0.036 0.000 0.212 39 G C 1.367 176.225 174.900 -0.071 0.000 1.187 39 G CA 1.036 46.081 45.100 -0.093 0.000 0.804 39 G HN 0.595 nan 8.290 nan 0.000 0.534 40 N N -1.124 117.527 118.700 -0.081 0.000 2.463 40 N HA 0.381 5.099 4.740 -0.036 0.000 0.183 40 N C 0.809 176.272 175.510 -0.079 0.000 1.064 40 N CA 0.668 53.678 53.050 -0.066 0.000 0.879 40 N CB 1.091 39.543 38.487 -0.059 0.000 1.148 40 N HN 0.574 nan 8.380 nan 0.000 0.451 41 G N 0.370 109.101 108.800 -0.115 0.000 2.655 41 G HA2 -0.106 3.833 3.960 -0.036 0.000 0.680 41 G HA3 -0.106 3.833 3.960 -0.036 0.000 0.680 41 G C -1.131 173.661 174.900 -0.179 0.000 1.302 41 G CA -0.470 44.541 45.100 -0.148 0.000 0.872 41 G HN 0.273 nan 8.290 nan 0.000 0.540 42 L N -2.417 118.666 121.223 -0.235 0.000 2.325 42 L HA 0.932 5.250 4.340 -0.036 0.000 0.278 42 L C 0.136 176.805 176.870 -0.334 0.000 1.023 42 L CA -1.067 53.612 54.840 -0.268 0.000 0.811 42 L CB 1.562 43.428 42.059 -0.320 0.000 1.249 42 L HN 0.576 nan 8.230 nan 0.000 0.431 43 K N 2.664 122.837 120.400 -0.378 0.000 2.235 43 K HA 0.618 4.917 4.320 -0.036 0.000 0.266 43 K C -1.259 174.844 176.600 -0.829 0.000 0.980 43 K CA -0.819 55.091 56.287 -0.628 0.000 0.849 43 K CB 2.387 34.503 32.500 -0.639 0.000 1.098 43 K HN 0.504 nan 8.250 nan 0.000 0.445 44 V N 4.847 124.163 119.914 -0.996 0.000 2.347 44 V HA 0.334 4.432 4.120 -0.036 0.000 0.280 44 V C -0.709 174.907 176.094 -0.797 0.000 1.021 44 V CA -0.712 61.097 62.300 -0.819 0.000 0.847 44 V CB 0.163 31.462 31.823 -0.872 0.000 0.990 44 V HN 0.543 nan 8.190 nan 0.000 0.444 45 F N 2.716 122.494 119.950 -0.287 0.000 2.404 45 F HA 0.637 5.144 4.527 -0.032 0.000 0.354 45 F C 0.795 176.564 175.800 -0.051 0.000 1.122 45 F CA -0.027 57.840 58.000 -0.222 0.000 1.080 45 F CB 1.671 40.403 39.000 -0.447 0.000 1.131 45 F HN 0.403 nan 8.300 nan 0.000 0.471 46 S N 2.520 118.352 115.700 0.221 0.000 2.671 46 S HA 0.455 4.903 4.470 -0.036 0.000 0.299 46 S C 1.061 175.760 174.600 0.165 0.000 1.116 46 S CA -0.797 57.568 58.200 0.275 0.000 0.912 46 S CB 1.612 65.085 63.200 0.454 0.000 1.130 46 S HN 0.643 nan 8.310 nan 0.000 0.501 47 I N -0.492 120.123 120.570 0.075 0.000 2.761 47 I HA 0.113 4.262 4.170 -0.036 0.000 0.261 47 I C 0.522 176.698 176.117 0.099 0.000 1.198 47 I CA 0.876 62.195 61.300 0.032 0.000 1.482 47 I CB -0.303 37.653 38.000 -0.074 0.000 1.100 47 I HN 0.252 nan 8.210 nan 0.000 0.445 48 N N 2.396 121.208 118.700 0.186 0.000 2.466 48 N HA 0.279 4.998 4.740 -0.036 0.000 0.251 48 N C 0.372 175.982 175.510 0.167 0.000 1.164 48 N CA 0.726 53.884 53.050 0.179 0.000 0.888 48 N CB 0.279 38.904 38.487 0.231 0.000 1.177 48 N HN 0.576 nan 8.380 nan 0.000 0.498 49 G N 0.922 109.814 108.800 0.153 0.000 2.999 49 G HA2 -0.197 3.742 3.960 -0.036 0.000 0.686 49 G HA3 -0.197 3.742 3.960 -0.036 0.000 0.686 49 G C -1.108 173.911 174.900 0.199 0.000 1.057 49 G CA -0.862 44.327 45.100 0.147 0.000 0.784 49 G HN 0.188 nan 8.290 nan 0.000 0.575 50 D N 0.632 121.137 120.400 0.175 0.000 2.339 50 D HA 0.666 5.285 4.640 -0.036 0.000 0.245 50 D C 0.642 177.047 176.300 0.175 0.000 1.115 50 D CA 0.742 54.824 54.000 0.138 0.000 0.917 50 D CB 1.000 41.884 40.800 0.139 0.000 1.192 50 D HN 0.731 nan 8.370 nan 0.000 0.428 51 F N -2.095 117.791 119.950 -0.107 0.000 2.645 51 F HA 0.655 5.168 4.527 -0.025 0.000 0.310 51 F C -0.958 174.732 175.800 -0.183 0.000 1.102 51 F CA -1.046 56.889 58.000 -0.108 0.000 0.952 51 F CB 1.465 40.426 39.000 -0.065 0.000 1.326 51 F HN 0.178 nan 8.300 nan 0.000 0.456 52 T N 1.058 115.551 114.554 -0.103 0.000 2.879 52 T HA 0.648 4.976 4.350 -0.036 0.000 0.290 52 T C -1.112 173.560 174.700 -0.047 0.000 0.993 52 T CA -0.639 61.327 62.100 -0.223 0.000 0.975 52 T CB 1.340 70.110 68.868 -0.163 0.000 0.981 52 T HN 0.846 nan 8.240 nan 0.000 0.439 53 L N 4.989 126.148 121.223 -0.107 0.000 2.261 53 L HA 0.330 4.648 4.340 -0.036 0.000 0.289 53 L C -1.494 175.346 176.870 -0.050 0.000 1.059 53 L CA -2.267 52.562 54.840 -0.019 0.000 0.816 53 L CB 1.463 43.506 42.059 -0.027 0.000 1.191 53 L HN 0.484 nan 8.230 nan 0.000 0.431 54 P HA -0.127 nan 4.420 nan 0.000 0.216 54 P C -0.012 177.314 177.300 0.043 0.000 1.153 54 P CA 1.219 64.324 63.100 0.009 0.000 0.844 54 P CB 0.152 31.870 31.700 0.030 0.000 0.787 55 H N -0.827 118.218 119.070 -0.043 0.000 2.495 55 H HA 0.484 5.016 4.556 -0.039 0.000 0.348 55 H C -1.569 173.734 175.328 -0.041 0.000 1.113 55 H CA -0.872 55.147 56.048 -0.048 0.000 1.195 55 H CB 1.649 31.391 29.762 -0.033 0.000 1.521 55 H HN -0.306 nan 8.280 nan 0.000 0.509 56 V N 5.779 125.350 119.914 -0.572 0.000 2.577 56 V HA 0.132 4.230 4.120 -0.036 0.000 0.303 56 V C -0.142 175.650 176.094 -0.504 0.000 1.042 56 V CA -0.935 61.071 62.300 -0.491 0.000 0.872 56 V CB 1.814 33.444 31.823 -0.322 0.000 0.998 56 V HN 0.742 nan 8.190 nan 0.000 0.423 57 K N 3.746 123.940 120.400 -0.342 0.000 2.166 57 K HA 0.345 4.643 4.320 -0.036 0.000 0.273 57 K C 0.469 177.121 176.600 0.087 0.000 1.095 57 K CA 0.056 56.287 56.287 -0.093 0.000 0.985 57 K CB 0.407 32.909 32.500 0.005 0.000 1.172 57 K HN 0.861 nan 8.250 nan 0.000 0.401 58 G N 2.089 110.858 108.800 -0.051 0.000 2.432 58 G HA2 0.540 4.478 3.960 -0.036 0.000 0.331 58 G HA3 0.540 4.478 3.960 -0.036 0.000 0.331 58 G C -1.391 173.529 174.900 0.033 0.000 1.170 58 G CA -0.374 44.798 45.100 0.119 0.000 0.943 58 G HN 0.389 nan 8.290 nan 0.000 0.483 59 Y N -1.079 119.451 120.300 0.383 0.000 2.615 59 Y HA 0.473 4.999 4.550 -0.039 0.000 0.341 59 Y C 1.240 177.159 175.900 0.032 0.000 1.089 59 Y CA -1.106 57.124 58.100 0.216 0.000 1.049 59 Y CB 2.335 40.876 38.460 0.135 0.000 1.296 59 Y HN 0.565 nan 8.280 nan 0.000 0.470 60 R N 0.211 120.699 120.500 -0.020 0.000 2.394 60 R HA 0.728 5.046 4.340 -0.036 0.000 0.220 60 R C -0.325 175.962 176.300 -0.022 0.000 0.887 60 R CA 0.228 56.244 56.100 -0.140 0.000 1.034 60 R CB 0.823 30.860 30.300 -0.438 0.000 1.179 60 R HN 0.421 nan 8.270 nan 0.000 0.561 61 A N 2.499 125.335 122.820 0.026 0.000 2.355 61 A HA 0.529 4.827 4.320 -0.036 0.000 0.317 61 A C -2.210 175.379 177.584 0.009 0.000 1.094 61 A CA -1.898 50.150 52.037 0.018 0.000 0.764 61 A CB 1.852 20.856 19.000 0.006 0.000 1.230 61 A HN -0.060 nan 8.150 nan 0.000 0.448 62 P HA -0.156 nan 4.420 nan 0.000 0.221 62 P C 0.860 178.102 177.300 -0.095 0.000 1.150 62 P CA 1.219 64.284 63.100 -0.059 0.000 0.800 62 P CB 0.209 31.891 31.700 -0.029 0.000 0.787 63 E N 0.906 121.072 120.200 -0.056 0.000 2.347 63 E HA -0.155 4.174 4.350 -0.036 0.000 0.196 63 E C 1.372 177.930 176.600 -0.070 0.000 1.008 63 E CA 0.854 57.221 56.400 -0.056 0.000 0.852 63 E CB -0.623 29.063 29.700 -0.024 0.000 0.783 63 E HN 0.400 nan 8.360 nan 0.000 0.505 64 E N 0.888 121.045 120.200 -0.071 0.000 2.158 64 E HA 0.006 4.335 4.350 -0.036 0.000 0.191 64 E C 2.249 178.695 176.600 -0.256 0.000 0.982 64 E CA 0.663 57.035 56.400 -0.047 0.000 0.823 64 E CB -0.054 29.726 29.700 0.133 0.000 0.766 64 E HN 0.311 nan 8.360 nan 0.000 0.468 65 I N 0.628 120.899 120.570 -0.498 0.000 2.233 65 I HA -0.032 4.117 4.170 -0.036 0.000 0.243 65 I C 1.477 177.343 176.117 -0.418 0.000 1.093 65 I CA 0.795 61.657 61.300 -0.730 0.000 1.380 65 I CB -0.796 36.792 38.000 -0.688 0.000 1.067 65 I HN 0.165 nan 8.210 nan 0.000 0.413 66 G N 0.677 109.312 108.800 -0.274 0.000 2.725 66 G HA2 -0.179 3.759 3.960 -0.036 0.000 0.220 66 G HA3 -0.179 3.759 3.960 -0.036 0.000 0.220 66 G C -2.719 172.064 174.900 -0.195 0.000 1.357 66 G CA -1.056 43.930 45.100 -0.190 0.000 0.866 66 G HN 0.104 nan 8.290 nan 0.000 0.548 67 P HA 0.310 nan 4.420 nan 0.000 0.264 67 P C 0.246 177.451 177.300 -0.158 0.000 1.183 67 P CA 0.530 63.550 63.100 -0.133 0.000 0.763 67 P CB 0.401 32.044 31.700 -0.095 0.000 0.807 68 M N 1.844 121.354 119.600 -0.149 0.000 2.755 68 M HA 0.251 4.709 4.480 -0.036 0.000 0.298 68 M C 0.695 176.931 176.300 -0.107 0.000 1.251 68 M CA -0.582 54.632 55.300 -0.143 0.000 0.817 68 M CB 1.670 34.175 32.600 -0.158 0.000 1.760 68 M HN 0.209 nan 8.290 nan 0.000 0.473 69 D N 0.426 120.773 120.400 -0.088 0.000 2.259 69 D HA 0.197 4.815 4.640 -0.036 0.000 0.216 69 D C -0.164 176.085 176.300 -0.085 0.000 0.961 69 D CA 0.945 54.899 54.000 -0.076 0.000 0.878 69 D CB 0.750 41.513 40.800 -0.062 0.000 1.009 69 D HN 0.212 nan 8.370 nan 0.000 0.490 70 L N 0.539 121.707 121.223 -0.091 0.000 2.436 70 L HA 0.432 4.750 4.340 -0.036 0.000 0.268 70 L C -1.547 175.261 176.870 -0.103 0.000 0.974 70 L CA -0.918 53.865 54.840 -0.094 0.000 0.826 70 L CB 2.396 44.400 42.059 -0.092 0.000 1.291 70 L HN -0.250 nan 8.230 nan 0.000 0.406 71 V N 6.469 126.315 119.914 -0.113 0.000 2.350 71 V HA 0.524 4.622 4.120 -0.036 0.000 0.285 71 V C -0.856 175.193 176.094 -0.075 0.000 1.014 71 V CA -0.515 61.720 62.300 -0.110 0.000 0.831 71 V CB 1.496 33.228 31.823 -0.151 0.000 1.000 71 V HN 0.759 nan 8.190 nan 0.000 0.433 72 L N 7.441 128.639 121.223 -0.042 0.000 2.385 72 L HA 0.362 4.680 4.340 -0.036 0.000 0.281 72 L C 0.007 176.891 176.870 0.022 0.000 1.106 72 L CA 0.588 55.434 54.840 0.011 0.000 0.856 72 L CB 1.368 43.456 42.059 0.049 0.000 1.186 72 L HN 0.560 nan 8.230 nan 0.000 0.453 73 V N 3.866 123.795 119.914 0.024 0.000 2.408 73 V HA 0.385 4.483 4.120 -0.036 0.000 0.267 73 V C 1.030 177.176 176.094 0.087 0.000 1.047 73 V CA 0.044 62.376 62.300 0.054 0.000 0.937 73 V CB 0.878 32.729 31.823 0.047 0.000 0.999 73 V HN 0.880 nan 8.190 nan 0.000 0.472 74 G N 4.668 113.528 108.800 0.100 0.000 3.863 74 G HA2 0.310 4.248 3.960 -0.036 0.000 0.290 74 G HA3 0.310 4.248 3.960 -0.036 0.000 0.290 74 G C 0.187 175.128 174.900 0.069 0.000 1.018 74 G CA -0.324 44.840 45.100 0.107 0.000 0.824 74 G HN 0.546 nan 8.290 nan 0.000 0.507 75 L N 0.565 121.822 121.223 0.057 0.000 2.483 75 L HA 0.200 4.518 4.340 -0.036 0.000 0.276 75 L C 0.572 177.375 176.870 -0.112 0.000 1.213 75 L CA -0.299 54.535 54.840 -0.010 0.000 0.843 75 L CB 0.650 42.716 42.059 0.012 0.000 1.107 75 L HN -0.068 nan 8.230 nan 0.000 0.487 76 K N 0.453 120.696 120.400 -0.262 0.000 2.350 76 K HA 0.049 4.347 4.320 -0.036 0.000 0.279 76 K C 1.146 177.344 176.600 -0.670 0.000 1.027 76 K CA 0.231 56.194 56.287 -0.541 0.000 0.969 76 K CB 0.904 32.857 32.500 -0.912 0.000 0.954 76 K HN 0.656 nan 8.250 nan 0.000 0.474 77 T N -0.136 114.122 114.554 -0.495 0.000 3.072 77 T HA -0.094 4.234 4.350 -0.036 0.000 0.266 77 T C 1.401 175.968 174.700 -0.222 0.000 1.127 77 T CA 0.744 62.680 62.100 -0.274 0.000 1.107 77 T CB -0.559 68.251 68.868 -0.097 0.000 0.910 77 T HN 0.574 nan 8.240 nan 0.000 0.513 78 F N 0.816 120.748 119.950 -0.031 0.000 2.661 78 F HA 0.632 5.138 4.527 -0.035 0.000 0.298 78 F C 2.010 177.772 175.800 -0.064 0.000 1.137 78 F CA -0.345 57.632 58.000 -0.038 0.000 1.454 78 F CB -0.443 38.549 39.000 -0.013 0.000 1.103 78 F HN 0.199 nan 8.300 nan 0.000 0.577 79 A N 0.276 123.018 122.820 -0.130 0.000 2.415 79 A HA 0.191 4.489 4.320 -0.036 0.000 0.248 79 A C 1.303 178.744 177.584 -0.238 0.000 1.299 79 A CA -0.106 51.879 52.037 -0.087 0.000 0.899 79 A CB -0.849 18.100 19.000 -0.086 0.000 0.997 79 A HN 0.271 nan 8.150 nan 0.000 0.506 80 N N 0.724 119.207 118.700 -0.361 0.000 2.459 80 N HA -0.116 4.603 4.740 -0.036 0.000 0.181 80 N C 1.891 177.063 175.510 -0.563 0.000 1.046 80 N CA 1.430 54.010 53.050 -0.783 0.000 0.904 80 N CB -0.120 37.971 38.487 -0.659 0.000 0.964 80 N HN 0.613 nan 8.380 nan 0.000 0.444 81 S N -0.104 115.458 115.700 -0.230 0.000 2.447 81 S HA 0.001 4.449 4.470 -0.036 0.000 0.233 81 S C 1.559 176.132 174.600 -0.045 0.000 1.006 81 S CA 0.487 58.629 58.200 -0.097 0.000 0.957 81 S CB -0.080 63.096 63.200 -0.040 0.000 0.773 81 S HN 0.220 nan 8.310 nan 0.000 0.507 82 R N -0.369 120.096 120.500 -0.058 0.000 2.335 82 R HA 0.290 4.608 4.340 -0.036 0.000 0.223 82 R C 1.069 177.446 176.300 0.128 0.000 0.940 82 R CA -0.052 56.064 56.100 0.027 0.000 1.086 82 R CB -0.334 29.981 30.300 0.025 0.000 1.073 82 R HN 0.556 nan 8.270 nan 0.000 0.504 83 Y N 0.996 121.332 120.300 0.060 0.000 2.114 83 Y HA -0.327 4.201 4.550 -0.036 0.000 0.282 83 Y C 2.732 178.741 175.900 0.181 0.000 1.165 83 Y CA 0.941 59.111 58.100 0.116 0.000 1.148 83 Y CB 0.162 38.685 38.460 0.104 0.000 0.972 83 Y HN 0.215 nan 8.280 nan 0.000 0.504 84 E N 1.190 121.550 120.200 0.267 0.000 2.031 84 E HA -0.258 4.070 4.350 -0.036 0.000 0.193 84 E C 1.837 178.544 176.600 0.179 0.000 0.994 84 E CA 1.799 58.303 56.400 0.173 0.000 0.800 84 E CB -0.085 29.639 29.700 0.040 0.000 0.752 84 E HN 0.751 nan 8.360 nan 0.000 0.447 85 E N 0.289 120.566 120.200 0.128 0.000 2.110 85 E HA -0.160 4.168 4.350 -0.036 0.000 0.193 85 E C 2.368 179.026 176.600 0.096 0.000 0.988 85 E CA 1.131 57.587 56.400 0.093 0.000 0.804 85 E CB -0.414 29.325 29.700 0.065 0.000 0.745 85 E HN 0.279 nan 8.360 nan 0.000 0.458 86 L N -0.036 121.261 121.223 0.124 0.000 2.270 86 L HA 0.104 4.422 4.340 -0.036 0.000 0.210 86 L C 2.187 179.097 176.870 0.067 0.000 1.104 86 L CA 0.576 55.474 54.840 0.096 0.000 0.804 86 L CB 0.024 42.153 42.059 0.116 0.000 0.937 86 L HN 0.186 nan 8.230 nan 0.000 0.450 87 I N -1.399 119.232 120.570 0.102 0.000 3.445 87 I HA -0.034 4.114 4.170 -0.036 0.000 0.288 87 I C 2.471 178.540 176.117 -0.081 0.000 1.198 87 I CA 0.026 61.297 61.300 -0.049 0.000 1.417 87 I CB 0.060 37.944 38.000 -0.193 0.000 1.205 87 I HN 0.063 nan 8.210 nan 0.000 0.448 88 R N 2.776 123.370 120.500 0.157 0.000 2.119 88 R HA -0.174 4.144 4.340 -0.036 0.000 0.246 88 R C -0.833 175.490 176.300 0.038 0.000 1.146 88 R CA 2.253 58.465 56.100 0.188 0.000 0.962 88 R CB -1.921 28.525 30.300 0.243 0.000 0.863 88 R HN 0.180 nan 8.270 nan 0.000 0.442 89 P HA -0.051 nan 4.420 nan 0.000 0.225 89 P C 0.564 177.815 177.300 -0.083 0.000 1.148 89 P CA 1.098 64.177 63.100 -0.035 0.000 0.779 89 P CB 0.015 31.692 31.700 -0.039 0.000 0.780 90 L N -2.270 118.884 121.223 -0.114 0.000 2.558 90 L HA 0.076 4.395 4.340 -0.036 0.000 0.225 90 L C 0.501 177.273 176.870 -0.163 0.000 1.128 90 L CA 0.033 54.779 54.840 -0.156 0.000 0.868 90 L CB -0.117 41.837 42.059 -0.177 0.000 1.006 90 L HN -0.256 nan 8.230 nan 0.000 0.454 91 V N 0.640 120.463 119.914 -0.151 0.000 2.364 91 V HA 0.267 4.365 4.120 -0.036 0.000 0.272 91 V C -0.077 175.970 176.094 -0.078 0.000 1.036 91 V CA -0.307 61.904 62.300 -0.147 0.000 0.880 91 V CB 1.396 33.108 31.823 -0.187 0.000 0.991 91 V HN 0.100 nan 8.190 nan 0.000 0.460 92 E N 3.021 123.176 120.200 -0.076 0.000 2.339 92 E HA 0.320 4.649 4.350 -0.036 0.000 0.262 92 E C -0.208 176.369 176.600 -0.039 0.000 0.934 92 E CA -0.889 55.482 56.400 -0.048 0.000 0.802 92 E CB 1.410 31.078 29.700 -0.053 0.000 1.275 92 E HN 0.677 nan 8.360 nan 0.000 0.427 93 E N 0.846 121.032 120.200 -0.023 0.000 2.463 93 E HA 0.192 4.520 4.350 -0.036 0.000 0.248 93 E C 0.092 176.677 176.600 -0.024 0.000 1.106 93 E CA 1.132 57.522 56.400 -0.016 0.000 0.946 93 E CB -0.650 29.044 29.700 -0.009 0.000 0.971 93 E HN 0.752 nan 8.360 nan 0.000 0.478 94 G N 3.462 112.247 108.800 -0.026 0.000 2.255 94 G HA2 -0.216 3.722 3.960 -0.036 0.000 0.196 94 G HA3 -0.216 3.722 3.960 -0.036 0.000 0.196 94 G C 0.323 175.196 174.900 -0.045 0.000 0.998 94 G CA -0.005 45.077 45.100 -0.030 0.000 0.656 94 G HN 0.577 nan 8.290 nan 0.000 0.490 95 T N 2.744 117.262 114.554 -0.061 0.000 2.916 95 T HA 0.469 4.798 4.350 -0.036 0.000 0.303 95 T C 0.317 174.964 174.700 -0.088 0.000 1.025 95 T CA 0.742 62.790 62.100 -0.088 0.000 1.142 95 T CB 1.023 69.818 68.868 -0.122 0.000 0.947 95 T HN 0.686 nan 8.240 nan 0.000 0.544 96 Q N 2.175 121.921 119.800 -0.089 0.000 2.365 96 Q HA 0.668 4.986 4.340 -0.036 0.000 0.269 96 Q C -1.214 174.724 176.000 -0.103 0.000 1.061 96 Q CA -0.985 54.771 55.803 -0.078 0.000 0.816 96 Q CB 1.789 30.500 28.738 -0.045 0.000 1.325 96 Q HN 0.564 nan 8.270 nan 0.000 0.446 97 I N 2.564 123.069 120.570 -0.108 0.000 2.362 97 I HA 0.269 4.418 4.170 -0.036 0.000 0.289 97 I C -1.026 175.043 176.117 -0.079 0.000 0.994 97 I CA -1.030 60.188 61.300 -0.137 0.000 1.158 97 I CB 1.529 39.396 38.000 -0.222 0.000 1.315 97 I HN 0.472 nan 8.210 nan 0.000 0.451 98 L N 6.538 127.727 121.223 -0.056 0.000 2.280 98 L HA 0.487 4.805 4.340 -0.036 0.000 0.287 98 L C -0.103 176.761 176.870 -0.010 0.000 1.023 98 L CA 0.234 55.066 54.840 -0.012 0.000 0.819 98 L CB 1.461 43.540 42.059 0.033 0.000 1.212 98 L HN 0.524 nan 8.230 nan 0.000 0.420 99 T N 5.654 120.201 114.554 -0.012 0.000 2.767 99 T HA 0.472 4.800 4.350 -0.036 0.000 0.288 99 T C 0.708 175.418 174.700 0.017 0.000 0.963 99 T CA -0.199 61.903 62.100 0.004 0.000 1.019 99 T CB 0.390 69.252 68.868 -0.009 0.000 0.923 99 T HN 0.682 nan 8.240 nan 0.000 0.468 100 L N 3.906 125.153 121.223 0.041 0.000 3.016 100 L HA 0.269 4.587 4.340 -0.036 0.000 0.267 100 L C 1.106 178.014 176.870 0.064 0.000 1.182 100 L CA -0.357 54.512 54.840 0.048 0.000 0.997 100 L CB 0.366 42.473 42.059 0.080 0.000 1.354 100 L HN 0.665 nan 8.230 nan 0.000 0.569 101 Q N -0.146 119.688 119.800 0.055 0.000 2.407 101 Q HA 0.225 4.543 4.340 -0.036 0.000 0.214 101 Q C -0.520 175.498 176.000 0.030 0.000 1.043 101 Q CA -0.563 55.266 55.803 0.044 0.000 0.983 101 Q CB 0.426 29.187 28.738 0.038 0.000 1.211 101 Q HN 0.031 nan 8.270 nan 0.000 0.564 102 N N -0.427 118.286 118.700 0.021 0.000 2.508 102 N HA 0.522 5.241 4.740 -0.036 0.000 0.285 102 N C 0.248 175.754 175.510 -0.007 0.000 1.144 102 N CA 0.783 53.844 53.050 0.018 0.000 0.978 102 N CB 1.249 39.759 38.487 0.039 0.000 1.180 102 N HN 0.893 nan 8.380 nan 0.000 0.484 103 G N -0.285 108.491 108.800 -0.041 0.000 2.542 103 G HA2 -0.196 3.743 3.960 -0.036 0.000 0.235 103 G HA3 -0.196 3.743 3.960 -0.036 0.000 0.235 103 G C -0.882 173.945 174.900 -0.122 0.000 1.286 103 G CA -0.380 44.661 45.100 -0.097 0.000 0.904 103 G HN 0.453 nan 8.290 nan 0.000 0.577 104 L N 0.108 121.262 121.223 -0.114 0.000 2.260 104 L HA 0.679 4.997 4.340 -0.036 0.000 0.265 104 L C 1.919 178.802 176.870 0.021 0.000 1.015 104 L CA 0.178 54.959 54.840 -0.100 0.000 0.826 104 L CB 1.322 43.280 42.059 -0.168 0.000 1.373 104 L HN 2.354 nan 8.230 nan 0.000 0.450 105 G N -0.108 108.737 108.800 0.074 0.000 2.304 105 G HA2 -0.320 3.618 3.960 -0.036 0.000 0.252 105 G HA3 -0.320 3.618 3.960 -0.036 0.000 0.252 105 G C 0.848 175.792 174.900 0.072 0.000 1.014 105 G CA 0.599 45.772 45.100 0.122 0.000 0.619 105 G HN 0.632 nan 8.290 nan 0.000 0.525 106 N N 1.010 119.745 118.700 0.058 0.000 2.084 106 N HA -0.029 4.690 4.740 -0.036 0.000 0.190 106 N C 1.913 177.412 175.510 -0.018 0.000 1.030 106 N CA 1.759 54.866 53.050 0.095 0.000 0.849 106 N CB -0.391 38.151 38.487 0.093 0.000 1.012 106 N HN 0.620 nan 8.380 nan 0.000 0.423 107 E N 0.943 121.082 120.200 -0.102 0.000 2.085 107 E HA -0.154 4.174 4.350 -0.036 0.000 0.194 107 E C 1.812 178.063 176.600 -0.582 0.000 0.994 107 E CA 1.193 57.417 56.400 -0.293 0.000 0.801 107 E CB -0.073 29.495 29.700 -0.219 0.000 0.743 107 E HN 0.420 nan 8.360 nan 0.000 0.453 108 E N 0.021 119.963 120.200 -0.430 0.000 2.112 108 E HA -0.023 4.306 4.350 -0.036 0.000 0.190 108 E C 1.848 178.339 176.600 -0.181 0.000 0.979 108 E CA 0.964 57.133 56.400 -0.385 0.000 0.814 108 E CB -0.182 29.496 29.700 -0.036 0.000 0.762 108 E HN 0.284 nan 8.360 nan 0.000 0.460 109 A N 0.827 123.609 122.820 -0.063 0.000 1.858 109 A HA -0.149 4.149 4.320 -0.036 0.000 0.216 109 A C 2.161 179.715 177.584 -0.051 0.000 1.190 109 A CA 1.189 53.244 52.037 0.030 0.000 0.617 109 A CB -0.774 18.363 19.000 0.227 0.000 0.827 109 A HN 0.195 nan 8.150 nan 0.000 0.443 110 L N -0.721 120.417 121.223 -0.142 0.000 2.131 110 L HA -0.171 4.147 4.340 -0.036 0.000 0.210 110 L C 3.001 179.842 176.870 -0.050 0.000 1.092 110 L CA 0.903 55.657 54.840 -0.143 0.000 0.759 110 L CB -0.475 41.442 42.059 -0.237 0.000 0.903 110 L HN 0.447 nan 8.230 nan 0.000 0.435 111 A N -0.364 122.352 122.820 -0.174 0.000 1.898 111 A HA -0.155 4.144 4.320 -0.036 0.000 0.216 111 A C 2.375 179.929 177.584 -0.051 0.000 1.181 111 A CA 2.081 54.039 52.037 -0.131 0.000 0.620 111 A CB -0.796 17.998 19.000 -0.343 0.000 0.819 111 A HN 0.365 nan 8.150 nan 0.000 0.442 112 T N 0.045 114.553 114.554 -0.076 0.000 2.821 112 T HA -0.066 4.262 4.350 -0.036 0.000 0.267 112 T C 1.819 176.441 174.700 -0.129 0.000 1.046 112 T CA 1.390 63.454 62.100 -0.059 0.000 1.139 112 T CB -0.255 68.587 68.868 -0.043 0.000 0.871 112 T HN 0.309 nan 8.240 nan 0.000 0.454 113 L N -1.077 120.004 121.223 -0.237 0.000 2.131 113 L HA 0.104 4.422 4.340 -0.036 0.000 0.206 113 L C 1.562 178.012 176.870 -0.700 0.000 1.087 113 L CA 1.347 55.866 54.840 -0.535 0.000 0.767 113 L CB 0.028 41.619 42.059 -0.780 0.000 0.917 113 L HN 0.221 nan 8.230 nan 0.000 0.441 114 F N -1.508 118.404 119.950 -0.063 0.000 2.581 114 F HA 0.483 4.990 4.527 -0.033 0.000 0.278 114 F C 0.829 176.608 175.800 -0.035 0.000 1.000 114 F CA 0.285 58.252 58.000 -0.056 0.000 1.230 114 F CB 0.325 39.274 39.000 -0.084 0.000 1.008 114 F HN -0.142 nan 8.300 nan 0.000 0.695 115 G N -0.133 108.753 108.800 0.144 0.000 2.220 115 G HA2 0.402 4.340 3.960 -0.036 0.000 0.232 115 G HA3 0.402 4.340 3.960 -0.036 0.000 0.232 115 G C 0.126 175.089 174.900 0.105 0.000 1.680 115 G CA -0.441 44.719 45.100 0.101 0.000 0.922 115 G HN 0.308 nan 8.290 nan 0.000 0.723 116 A N 1.245 124.146 122.820 0.135 0.000 2.015 116 A HA 0.105 4.403 4.320 -0.036 0.000 0.219 116 A C 1.928 179.645 177.584 0.221 0.000 1.163 116 A CA 1.990 54.175 52.037 0.246 0.000 0.646 116 A CB -0.143 19.072 19.000 0.359 0.000 0.806 116 A HN 0.986 nan 8.150 nan 0.000 0.448 117 E N 0.317 120.593 120.200 0.127 0.000 2.494 117 E HA -0.061 4.267 4.350 -0.036 0.000 0.193 117 E C 1.155 177.793 176.600 0.063 0.000 1.074 117 E CA 0.227 56.678 56.400 0.087 0.000 0.867 117 E CB -0.230 29.502 29.700 0.054 0.000 0.924 117 E HN 0.715 nan 8.360 nan 0.000 0.502 118 R N 0.293 120.830 120.500 0.063 0.000 2.282 118 R HA 0.257 4.575 4.340 -0.036 0.000 0.195 118 R C 0.374 176.683 176.300 0.015 0.000 0.909 118 R CA -0.153 55.961 56.100 0.022 0.000 1.039 118 R CB 0.519 30.820 30.300 0.002 0.000 1.015 118 R HN 0.061 nan 8.270 nan 0.000 0.513 119 I N 2.178 122.781 120.570 0.054 0.000 2.342 119 I HA 0.237 4.385 4.170 -0.036 0.000 0.291 119 I C -0.105 176.056 176.117 0.074 0.000 1.010 119 I CA -1.024 60.295 61.300 0.032 0.000 1.308 119 I CB 0.888 38.873 38.000 -0.025 0.000 1.400 119 I HN -0.062 nan 8.210 nan 0.000 0.488 120 I N 4.860 125.450 120.570 0.033 0.000 2.436 120 I HA 0.489 4.637 4.170 -0.036 0.000 0.289 120 I C 0.583 176.720 176.117 0.032 0.000 1.010 120 I CA -0.125 61.203 61.300 0.046 0.000 1.098 120 I CB 2.027 40.047 38.000 0.033 0.000 1.266 120 I HN 0.625 nan 8.210 nan 0.000 0.434 121 G N 3.600 112.429 108.800 0.049 0.000 2.332 121 G HA2 0.596 4.534 3.960 -0.036 0.000 0.310 121 G HA3 0.596 4.534 3.960 -0.036 0.000 0.310 121 G C -0.281 174.620 174.900 0.003 0.000 1.123 121 G CA -0.615 44.503 45.100 0.029 0.000 0.873 121 G HN 0.801 nan 8.290 nan 0.000 0.460 122 G N 0.531 109.320 108.800 -0.019 0.000 2.605 122 G HA2 0.471 4.409 3.960 -0.036 0.000 0.304 122 G HA3 0.471 4.409 3.960 -0.036 0.000 0.304 122 G C -0.541 174.333 174.900 -0.042 0.000 1.333 122 G CA -0.443 44.620 45.100 -0.063 0.000 0.973 122 G HN 1.008 nan 8.290 nan 0.000 0.507 123 V N 3.438 123.333 119.914 -0.031 0.000 2.405 123 V HA 0.692 4.790 4.120 -0.036 0.000 0.264 123 V C 0.454 176.555 176.094 0.010 0.000 1.048 123 V CA -0.164 62.139 62.300 0.005 0.000 0.966 123 V CB 0.188 32.022 31.823 0.018 0.000 1.015 123 V HN 0.939 nan 8.190 nan 0.000 0.477 124 A N 6.605 129.454 122.820 0.048 0.000 2.325 124 A HA 0.812 5.110 4.320 -0.036 0.000 0.333 124 A C -1.017 176.674 177.584 0.178 0.000 1.155 124 A CA -0.592 51.502 52.037 0.095 0.000 0.814 124 A CB 1.060 20.147 19.000 0.145 0.000 1.206 124 A HN 1.021 nan 8.150 nan 0.000 0.482 125 F N 2.260 122.234 119.950 0.040 0.000 2.496 125 F HA 0.645 5.150 4.527 -0.038 0.000 0.341 125 F C -0.885 174.934 175.800 0.031 0.000 1.134 125 F CA -0.495 57.505 58.000 -0.000 0.000 0.968 125 F CB 1.101 40.060 39.000 -0.068 0.000 1.205 125 F HN 0.507 nan 8.300 nan 0.000 0.436 126 L N 5.417 126.497 121.223 -0.237 0.000 2.455 126 L HA 0.498 4.816 4.340 -0.036 0.000 0.264 126 L C -1.427 175.308 176.870 -0.227 0.000 0.968 126 L CA -0.576 54.192 54.840 -0.119 0.000 0.827 126 L CB 1.925 43.944 42.059 -0.068 0.000 1.317 126 L HN 0.603 nan 8.230 nan 0.000 0.407 127 C N 2.700 121.904 119.300 -0.161 0.000 2.223 127 C HA 0.657 5.095 4.460 -0.036 0.000 0.324 127 C C 0.067 175.030 174.990 -0.045 0.000 1.196 127 C CA -0.670 58.284 59.018 -0.107 0.000 1.628 127 C CB -0.488 27.109 27.740 -0.238 0.000 2.229 127 C HN 0.714 nan 8.230 nan 0.000 0.486 128 S N 3.259 118.964 115.700 0.007 0.000 2.706 128 S HA 0.359 4.807 4.470 -0.036 0.000 0.270 128 S C -1.105 173.510 174.600 0.026 0.000 1.163 128 S CA -0.701 57.492 58.200 -0.012 0.000 1.042 128 S CB 0.512 63.651 63.200 -0.101 0.000 1.079 128 S HN 0.838 nan 8.310 nan 0.000 0.474 129 N N 3.122 121.842 118.700 0.033 0.000 2.509 129 N HA 0.505 5.223 4.740 -0.036 0.000 0.287 129 N C -0.045 175.482 175.510 0.029 0.000 1.121 129 N CA -0.803 52.252 53.050 0.008 0.000 0.977 129 N CB 1.551 40.017 38.487 -0.036 0.000 1.167 129 N HN 0.893 nan 8.380 nan 0.000 0.476 130 R N -0.210 120.307 120.500 0.028 0.000 3.055 130 R HA 0.723 5.042 4.340 -0.036 0.000 0.231 130 R C -0.137 176.179 176.300 0.028 0.000 1.443 130 R CA -0.649 55.497 56.100 0.076 0.000 1.063 130 R CB 0.358 30.705 30.300 0.078 0.000 1.514 130 R HN 0.642 nan 8.270 nan 0.000 0.510 131 G N 0.663 109.505 108.800 0.070 0.000 2.932 131 G HA2 -0.047 3.891 3.960 -0.036 0.000 0.180 131 G HA3 -0.047 3.891 3.960 -0.036 0.000 0.180 131 G C -1.075 173.847 174.900 0.037 0.000 1.072 131 G CA -0.593 44.530 45.100 0.038 0.000 0.997 131 G HN 0.382 nan 8.290 nan 0.000 0.541 132 E N 0.874 121.122 120.200 0.080 0.000 2.761 132 E HA 0.297 4.626 4.350 -0.036 0.000 0.266 132 E C -2.452 174.184 176.600 0.059 0.000 1.097 132 E CA -1.634 54.806 56.400 0.066 0.000 0.773 132 E CB 1.812 31.566 29.700 0.090 0.000 1.453 132 E HN 0.207 nan 8.360 nan 0.000 0.388 133 P HA -0.158 nan 4.420 nan 0.000 0.191 133 P C 0.703 178.002 177.300 -0.001 0.000 0.906 133 P CA 1.672 64.784 63.100 0.020 0.000 1.011 133 P CB -0.371 31.338 31.700 0.016 0.000 1.090 134 G N 1.597 110.388 108.800 -0.014 0.000 2.145 134 G HA2 -0.176 3.763 3.960 -0.036 0.000 0.176 134 G HA3 -0.176 3.763 3.960 -0.036 0.000 0.176 134 G C -0.313 174.555 174.900 -0.053 0.000 1.013 134 G CA -0.597 44.464 45.100 -0.065 0.000 0.689 134 G HN 0.522 nan 8.290 nan 0.000 0.506 135 E N -0.136 120.081 120.200 0.028 0.000 2.244 135 E HA 0.493 4.821 4.350 -0.036 0.000 0.260 135 E C -0.443 176.255 176.600 0.164 0.000 0.884 135 E CA -0.781 55.680 56.400 0.103 0.000 0.777 135 E CB 2.655 32.544 29.700 0.315 0.000 1.197 135 E HN 0.153 nan 8.360 nan 0.000 0.416 136 V N 3.023 122.962 119.914 0.042 0.000 2.398 136 V HA 0.312 4.411 4.120 -0.036 0.000 0.286 136 V C -0.677 175.484 176.094 0.112 0.000 1.026 136 V CA -0.846 61.515 62.300 0.101 0.000 0.868 136 V CB 1.003 32.843 31.823 0.028 0.000 0.982 136 V HN 0.635 nan 8.190 nan 0.000 0.443 137 H N 2.755 121.889 119.070 0.107 0.000 2.481 137 H HA 0.452 4.987 4.556 -0.035 0.000 0.333 137 H C -0.264 175.086 175.328 0.036 0.000 1.066 137 H CA -0.377 55.745 56.048 0.123 0.000 1.209 137 H CB 0.921 30.735 29.762 0.088 0.000 1.445 137 H HN 0.773 nan 8.280 nan 0.000 0.488 138 H N 5.301 124.365 119.070 -0.010 0.000 2.638 138 H HA 0.182 4.718 4.556 -0.033 0.000 0.303 138 H C -0.193 175.092 175.328 -0.071 0.000 1.034 138 H CA -0.412 55.517 56.048 -0.199 0.000 1.225 138 H CB 0.692 30.220 29.762 -0.390 0.000 1.394 138 H HN 0.676 nan 8.280 nan 0.000 0.477 139 L N 3.848 124.861 121.223 -0.351 0.000 2.513 139 L HA 0.353 4.671 4.340 -0.036 0.000 0.222 139 L C 1.016 177.649 176.870 -0.395 0.000 1.096 139 L CA 0.547 55.218 54.840 -0.282 0.000 0.857 139 L CB 0.504 42.510 42.059 -0.088 0.000 1.026 139 L HN 0.718 nan 8.230 nan 0.000 0.469 140 G N -1.727 106.742 108.800 -0.552 0.000 2.368 140 G HA2 0.490 4.428 3.960 -0.036 0.000 0.293 140 G HA3 0.490 4.428 3.960 -0.036 0.000 0.293 140 G C -0.488 174.398 174.900 -0.023 0.000 1.467 140 G CA -0.086 44.829 45.100 -0.308 0.000 0.804 140 G HN 0.123 nan 8.290 nan 0.000 0.535 141 A N -0.977 121.910 122.820 0.111 0.000 5.695 141 A HA 0.403 4.701 4.320 -0.036 0.000 0.297 141 A C 2.196 179.977 177.584 0.327 0.000 1.947 141 A CA 3.217 55.382 52.037 0.213 0.000 0.717 141 A CB -1.380 17.759 19.000 0.232 0.000 1.252 141 A HN 3.189 nan 8.150 nan 0.000 0.378 142 G N -2.527 106.443 108.800 0.284 0.000 2.273 142 G HA2 0.171 4.110 3.960 -0.036 0.000 0.162 142 G HA3 0.171 4.110 3.960 -0.036 0.000 0.162 142 G C 0.095 175.197 174.900 0.337 0.000 1.006 142 G CA 1.007 46.316 45.100 0.348 0.000 0.704 142 G HN 1.987 nan 8.290 nan 0.000 0.487 143 R N 0.274 120.903 120.500 0.216 0.000 2.694 143 R HA 0.667 4.985 4.340 -0.036 0.000 0.268 143 R C -0.291 176.030 176.300 0.035 0.000 1.061 143 R CA 0.017 56.177 56.100 0.100 0.000 1.133 143 R CB 0.657 30.997 30.300 0.066 0.000 1.020 143 R HN 0.242 nan 8.270 nan 0.000 0.475 144 I N 2.590 123.101 120.570 -0.099 0.000 2.582 144 I HA 0.347 4.495 4.170 -0.036 0.000 0.292 144 I C -0.431 175.595 176.117 -0.151 0.000 1.066 144 I CA -1.138 60.046 61.300 -0.194 0.000 1.053 144 I CB 2.207 39.897 38.000 -0.517 0.000 1.241 144 I HN 0.551 nan 8.210 nan 0.000 0.421 145 I N 6.326 126.832 120.570 -0.107 0.000 2.339 145 I HA 0.386 4.534 4.170 -0.036 0.000 0.290 145 I C -0.589 175.481 176.117 -0.079 0.000 0.994 145 I CA -0.515 60.737 61.300 -0.079 0.000 1.191 145 I CB 1.288 39.257 38.000 -0.052 0.000 1.343 145 I HN 0.265 nan 8.210 nan 0.000 0.458 146 L N 6.099 127.282 121.223 -0.066 0.000 2.272 146 L HA 0.677 4.995 4.340 -0.036 0.000 0.289 146 L C 0.460 177.322 176.870 -0.012 0.000 1.032 146 L CA -0.326 54.490 54.840 -0.041 0.000 0.810 146 L CB 1.435 43.480 42.059 -0.023 0.000 1.205 146 L HN 0.719 nan 8.230 nan 0.000 0.422 147 G N 2.130 110.932 108.800 0.003 0.000 2.519 147 G HA2 0.571 4.510 3.960 -0.036 0.000 0.307 147 G HA3 0.571 4.510 3.960 -0.036 0.000 0.307 147 G C -1.153 173.771 174.900 0.041 0.000 1.266 147 G CA -0.477 44.633 45.100 0.017 0.000 0.970 147 G HN 0.641 nan 8.290 nan 0.000 0.481 148 E N 0.925 121.149 120.200 0.039 0.000 2.249 148 E HA 0.351 4.679 4.350 -0.036 0.000 0.280 148 E C 0.176 176.833 176.600 0.095 0.000 1.016 148 E CA -0.836 55.604 56.400 0.066 0.000 0.830 148 E CB 1.970 31.694 29.700 0.040 0.000 1.081 148 E HN 0.285 nan 8.360 nan 0.000 0.395 149 F N 3.431 123.380 119.950 -0.000 0.000 2.051 149 F HA -0.039 4.466 4.527 -0.037 0.000 0.296 149 F C 0.680 176.485 175.800 0.008 0.000 1.122 149 F CA 1.105 59.108 58.000 0.005 0.000 1.201 149 F CB 0.243 39.248 39.000 0.010 0.000 0.978 149 F HN 0.400 nan 8.300 nan 0.000 0.472 150 L N 3.208 124.405 121.223 -0.043 0.000 2.265 150 L HA 0.252 4.570 4.340 -0.036 0.000 0.288 150 L C -1.984 174.847 176.870 -0.065 0.000 1.058 150 L CA -1.535 53.226 54.840 -0.132 0.000 0.809 150 L CB 0.952 43.010 42.059 -0.002 0.000 1.179 150 L HN 0.052 nan 8.230 nan 0.000 0.429 151 P HA 0.104 nan 4.420 nan 0.000 0.226 151 P C -0.287 176.993 177.300 -0.032 0.000 1.758 151 P CA -0.337 62.728 63.100 -0.057 0.000 0.896 151 P CB -0.026 31.631 31.700 -0.072 0.000 1.784 152 R N 2.261 122.750 120.500 -0.018 0.000 2.280 152 R HA 0.420 4.738 4.340 -0.036 0.000 0.326 152 R C -0.334 175.963 176.300 -0.005 0.000 1.080 152 R CA -0.102 55.992 56.100 -0.010 0.000 1.002 152 R CB -0.302 29.994 30.300 -0.007 0.000 1.136 152 R HN 0.224 nan 8.270 nan 0.000 0.509 153 D N -1.412 118.984 120.400 -0.006 0.000 10.314 153 D HA -0.163 4.455 4.640 -0.036 0.000 0.335 153 D C 0.649 176.947 176.300 -0.003 0.000 3.136 153 D CA 0.767 54.764 54.000 -0.004 0.000 2.636 153 D CB -0.280 40.519 40.800 -0.002 0.000 1.307 153 D HN 0.400 nan 8.370 nan 0.000 0.957 154 T N -3.430 111.122 114.554 -0.003 0.000 3.115 154 T HA 0.275 4.604 4.350 -0.036 0.000 0.256 154 T C 1.772 176.471 174.700 -0.001 0.000 0.970 154 T CA 1.358 63.457 62.100 -0.002 0.000 1.010 154 T CB -0.145 68.721 68.868 -0.004 0.000 1.151 154 T HN 0.526 nan 8.240 nan 0.000 0.479 155 G N 2.637 111.435 108.800 -0.003 0.000 2.599 155 G HA2 -0.372 3.566 3.960 -0.036 0.000 0.219 155 G HA3 -0.372 3.566 3.960 -0.036 0.000 0.219 155 G C 1.689 176.587 174.900 -0.005 0.000 1.193 155 G CA 1.549 46.646 45.100 -0.005 0.000 0.778 155 G HN 0.754 nan 8.290 nan 0.000 0.589 156 R N 0.001 120.499 120.500 -0.004 0.000 2.113 156 R HA -0.134 4.184 4.340 -0.036 0.000 0.244 156 R C 2.357 178.659 176.300 0.004 0.000 1.142 156 R CA 2.040 58.139 56.100 -0.002 0.000 0.953 156 R CB -0.340 29.960 30.300 0.000 0.000 0.860 156 R HN 0.356 nan 8.270 nan 0.000 0.438 157 I N 1.049 121.624 120.570 0.009 0.000 2.500 157 I HA -0.093 4.056 4.170 -0.036 0.000 0.252 157 I C 2.087 178.215 176.117 0.019 0.000 1.142 157 I CA 1.076 62.386 61.300 0.017 0.000 1.451 157 I CB -1.000 37.008 38.000 0.013 0.000 1.093 157 I HN 0.256 nan 8.210 nan 0.000 0.430 158 E N 0.854 121.060 120.200 0.010 0.000 2.158 158 E HA -0.148 4.180 4.350 -0.036 0.000 0.191 158 E C 1.983 178.588 176.600 0.008 0.000 0.982 158 E CA 0.635 57.041 56.400 0.010 0.000 0.823 158 E CB 0.019 29.721 29.700 0.003 0.000 0.766 158 E HN 0.538 nan 8.360 nan 0.000 0.468 159 E N 0.614 120.814 120.200 -0.001 0.000 2.110 159 E HA -0.101 4.228 4.350 -0.036 0.000 0.193 159 E C 2.223 178.811 176.600 -0.019 0.000 0.988 159 E CA 0.569 56.960 56.400 -0.014 0.000 0.804 159 E CB 0.008 29.694 29.700 -0.022 0.000 0.745 159 E HN 0.167 nan 8.360 nan 0.000 0.458 160 L N 0.255 121.480 121.223 0.002 0.000 2.072 160 L HA -0.124 4.194 4.340 -0.036 0.000 0.205 160 L C 2.559 179.502 176.870 0.122 0.000 1.079 160 L CA 0.829 55.683 54.840 0.023 0.000 0.752 160 L CB -0.406 41.696 42.059 0.072 0.000 0.906 160 L HN 0.149 nan 8.230 nan 0.000 0.436 161 A N 0.180 123.069 122.820 0.116 0.000 1.908 161 A HA -0.211 4.087 4.320 -0.036 0.000 0.218 161 A C 2.524 180.167 177.584 0.097 0.000 1.181 161 A CA 1.863 53.974 52.037 0.125 0.000 0.627 161 A CB -0.724 18.309 19.000 0.056 0.000 0.818 161 A HN 0.408 nan 8.150 nan 0.000 0.445 162 A N -0.714 122.131 122.820 0.040 0.000 1.877 162 A HA -0.154 4.144 4.320 -0.036 0.000 0.216 162 A C 2.287 179.865 177.584 -0.009 0.000 1.186 162 A CA 1.915 53.960 52.037 0.012 0.000 0.620 162 A CB -0.572 18.424 19.000 -0.007 0.000 0.822 162 A HN 0.603 nan 8.150 nan 0.000 0.443 163 M N -1.683 117.885 119.600 -0.053 0.000 2.108 163 M HA -0.165 4.294 4.480 -0.036 0.000 0.261 163 M C 1.859 178.046 176.300 -0.188 0.000 1.066 163 M CA 1.964 57.171 55.300 -0.154 0.000 1.107 163 M CB -0.289 32.159 32.600 -0.254 0.000 1.356 163 M HN 0.391 nan 8.290 nan 0.000 0.406 164 F N 0.270 120.177 119.950 -0.071 0.000 2.146 164 F HA -0.108 4.406 4.527 -0.023 0.000 0.298 164 F C 2.546 178.310 175.800 -0.060 0.000 1.096 164 F CA 1.470 59.421 58.000 -0.082 0.000 1.275 164 F CB -0.583 38.350 39.000 -0.111 0.000 1.008 164 F HN 0.114 nan 8.300 nan 0.000 0.480 165 R N -0.166 120.418 120.500 0.140 0.000 2.096 165 R HA -0.158 4.161 4.340 -0.036 0.000 0.235 165 R C 2.158 178.476 176.300 0.029 0.000 1.127 165 R CA 1.024 57.166 56.100 0.070 0.000 0.968 165 R CB -0.416 29.912 30.300 0.047 0.000 0.861 165 R HN 0.320 nan 8.270 nan 0.000 0.440 166 Q N -0.119 119.683 119.800 0.003 0.000 2.170 166 Q HA -0.080 4.239 4.340 -0.036 0.000 0.203 166 Q C 1.739 177.717 176.000 -0.036 0.000 0.976 166 Q CA 1.522 57.310 55.803 -0.025 0.000 0.858 166 Q CB 0.023 28.733 28.738 -0.047 0.000 0.907 166 Q HN 0.316 nan 8.270 nan 0.000 0.433 167 A N -0.763 122.039 122.820 -0.030 0.000 2.251 167 A HA 0.340 4.638 4.320 -0.036 0.000 0.209 167 A C 1.351 178.921 177.584 -0.024 0.000 1.187 167 A CA 0.910 52.920 52.037 -0.045 0.000 0.823 167 A CB 0.042 19.013 19.000 -0.049 0.000 0.846 167 A HN 0.399 nan 8.150 nan 0.000 0.486 168 G N -1.512 107.293 108.800 0.008 0.000 2.131 168 G HA2 -0.165 3.773 3.960 -0.036 0.000 0.223 168 G HA3 -0.165 3.773 3.960 -0.036 0.000 0.223 168 G C 0.010 174.946 174.900 0.062 0.000 0.990 168 G CA 0.039 45.151 45.100 0.019 0.000 0.671 168 G HN 0.790 nan 8.290 nan 0.000 0.521 169 V N 0.838 120.810 119.914 0.096 0.000 2.383 169 V HA 0.423 4.522 4.120 -0.036 0.000 0.275 169 V C 0.455 176.594 176.094 0.075 0.000 1.036 169 V CA -0.394 61.977 62.300 0.119 0.000 0.889 169 V CB 1.663 33.578 31.823 0.154 0.000 0.985 169 V HN 0.366 nan 8.190 nan 0.000 0.459 170 D N 3.746 124.186 120.400 0.067 0.000 2.346 170 D HA 0.112 4.730 4.640 -0.036 0.000 0.267 170 D C -0.493 175.805 176.300 -0.003 0.000 1.320 170 D CA 0.236 54.260 54.000 0.039 0.000 0.951 170 D CB 0.241 41.071 40.800 0.050 0.000 1.079 170 D HN 0.638 nan 8.370 nan 0.000 0.509 171 C N 5.448 124.743 119.300 -0.009 0.000 2.340 171 C HA 0.678 5.117 4.460 -0.036 0.000 0.323 171 C C -0.169 174.803 174.990 -0.030 0.000 1.260 171 C CA -0.743 58.243 59.018 -0.053 0.000 1.464 171 C CB 0.268 27.987 27.740 -0.035 0.000 2.156 171 C HN 0.686 nan 8.230 nan 0.000 0.476 172 R N 2.320 122.791 120.500 -0.048 0.000 2.810 172 R HA 0.828 5.146 4.340 -0.036 0.000 0.245 172 R C -0.590 175.691 176.300 -0.031 0.000 1.168 172 R CA -0.155 55.926 56.100 -0.032 0.000 1.096 172 R CB 1.340 31.619 30.300 -0.035 0.000 1.259 172 R HN 0.708 nan 8.270 nan 0.000 0.518 173 T N -0.176 114.365 114.554 -0.023 0.000 2.952 173 T HA 0.444 4.772 4.350 -0.036 0.000 0.305 173 T C -1.314 173.375 174.700 -0.018 0.000 1.064 173 T CA -0.452 61.637 62.100 -0.017 0.000 1.008 173 T CB 1.638 70.502 68.868 -0.007 0.000 1.078 173 T HN 0.516 nan 8.240 nan 0.000 0.459 174 T N 0.670 115.214 114.554 -0.018 0.000 2.901 174 T HA 0.442 4.770 4.350 -0.036 0.000 0.293 174 T C -0.261 174.430 174.700 -0.014 0.000 1.084 174 T CA -0.613 61.476 62.100 -0.019 0.000 1.008 174 T CB 1.431 70.284 68.868 -0.024 0.000 1.170 174 T HN 0.437 nan 8.240 nan 0.000 0.509 175 D N 0.825 121.215 120.400 -0.017 0.000 2.366 175 D HA 0.173 4.791 4.640 -0.036 0.000 0.205 175 D C -0.166 176.122 176.300 -0.021 0.000 1.022 175 D CA 0.310 54.300 54.000 -0.018 0.000 0.868 175 D CB 0.403 41.192 40.800 -0.018 0.000 0.953 175 D HN 0.389 nan 8.370 nan 0.000 0.514 176 D N 0.719 121.107 120.400 -0.020 0.000 2.460 176 D HA 0.066 4.684 4.640 -0.036 0.000 0.268 176 D C 1.109 177.404 176.300 -0.008 0.000 1.153 176 D CA -0.393 53.595 54.000 -0.020 0.000 0.929 176 D CB 0.759 41.543 40.800 -0.026 0.000 1.015 176 D HN -0.120 nan 8.370 nan 0.000 0.502 177 L N 3.565 124.790 121.223 0.003 0.000 2.017 177 L HA -0.056 4.262 4.340 -0.036 0.000 0.208 177 L C 2.047 178.940 176.870 0.038 0.000 1.073 177 L CA 1.853 56.706 54.840 0.022 0.000 0.745 177 L CB -0.285 41.801 42.059 0.046 0.000 0.894 177 L HN 0.194 nan 8.230 nan 0.000 0.432 178 K N -0.541 119.888 120.400 0.049 0.000 2.044 178 K HA -0.274 4.024 4.320 -0.036 0.000 0.210 178 K C 2.459 179.154 176.600 0.159 0.000 1.049 178 K CA 1.923 58.266 56.287 0.093 0.000 0.927 178 K CB -0.218 32.323 32.500 0.069 0.000 0.713 178 K HN 0.364 nan 8.250 nan 0.000 0.443 179 R N 0.098 120.643 120.500 0.075 0.000 2.073 179 R HA -0.131 4.187 4.340 -0.036 0.000 0.234 179 R C 2.150 178.487 176.300 0.061 0.000 1.134 179 R CA 1.465 57.597 56.100 0.053 0.000 0.952 179 R CB -0.333 29.946 30.300 -0.036 0.000 0.850 179 R HN 0.242 nan 8.270 nan 0.000 0.433 180 A N 1.391 124.221 122.820 0.018 0.000 1.940 180 A HA -0.152 4.146 4.320 -0.036 0.000 0.219 180 A C 2.156 179.750 177.584 0.017 0.000 1.176 180 A CA 1.182 53.217 52.037 -0.004 0.000 0.631 180 A CB -0.459 18.531 19.000 -0.016 0.000 0.814 180 A HN 0.286 nan 8.150 nan 0.000 0.446 181 R N -1.535 118.975 120.500 0.016 0.000 2.073 181 R HA -0.192 4.126 4.340 -0.036 0.000 0.234 181 R C 1.992 178.246 176.300 -0.077 0.000 1.134 181 R CA 1.649 57.717 56.100 -0.053 0.000 0.952 181 R CB -0.646 29.578 30.300 -0.128 0.000 0.850 181 R HN 0.789 nan 8.270 nan 0.000 0.433 182 W N 1.553 122.821 121.300 -0.053 0.000 2.402 182 W HA -0.094 4.544 4.660 -0.036 0.000 0.286 182 W C 2.207 178.708 176.519 -0.030 0.000 1.221 182 W CA 0.706 58.020 57.345 -0.052 0.000 1.257 182 W CB -0.085 29.318 29.460 -0.094 0.000 1.120 182 W HN 0.247 nan 8.180 nan 0.000 0.551 183 E N 0.171 120.456 120.200 0.142 0.000 2.077 183 E HA -0.238 4.090 4.350 -0.036 0.000 0.193 183 E C 2.023 178.730 176.600 0.178 0.000 0.989 183 E CA 1.067 57.474 56.400 0.012 0.000 0.800 183 E CB -0.276 29.328 29.700 -0.160 0.000 0.746 183 E HN 0.210 nan 8.360 nan 0.000 0.452 184 K N 0.450 120.943 120.400 0.155 0.000 2.228 184 K HA -0.087 4.211 4.320 -0.036 0.000 0.202 184 K C 1.908 178.675 176.600 0.277 0.000 1.051 184 K CA 0.234 56.663 56.287 0.236 0.000 0.960 184 K CB 0.170 32.781 32.500 0.185 0.000 0.743 184 K HN 0.027 nan 8.250 nan 0.000 0.458 185 L N 0.823 122.138 121.223 0.153 0.000 2.201 185 L HA -0.128 4.190 4.340 -0.036 0.000 0.212 185 L C 2.076 179.059 176.870 0.188 0.000 1.105 185 L CA 1.136 56.025 54.840 0.082 0.000 0.775 185 L CB -0.632 41.367 42.059 -0.100 0.000 0.913 185 L HN -0.064 nan 8.230 nan 0.000 0.440 186 V N -2.221 117.873 119.914 0.301 0.000 2.594 186 V HA -0.301 3.797 4.120 -0.036 0.000 0.253 186 V C 2.064 178.380 176.094 0.371 0.000 1.069 186 V CA 1.701 64.204 62.300 0.340 0.000 1.082 186 V CB -0.611 31.495 31.823 0.472 0.000 0.680 186 V HN 0.625 nan 8.190 nan 0.000 0.469 187 W N 0.504 121.974 121.300 0.284 0.000 2.580 187 W HA 0.062 4.702 4.660 -0.034 0.000 0.287 187 W C 2.242 179.001 176.519 0.399 0.000 1.175 187 W CA 0.724 58.301 57.345 0.387 0.000 1.409 187 W CB -0.059 29.624 29.460 0.372 0.000 1.101 187 W HN 0.161 nan 8.180 nan 0.000 0.558 188 N N 0.537 119.545 118.700 0.514 0.000 2.309 188 N HA -0.119 4.600 4.740 -0.036 0.000 0.182 188 N C 1.617 177.127 175.510 0.001 0.000 1.018 188 N CA 1.611 54.852 53.050 0.318 0.000 0.876 188 N CB -0.373 38.263 38.487 0.248 0.000 0.972 188 N HN 0.223 nan 8.380 nan 0.000 0.434 189 I N 1.183 121.700 120.570 -0.088 0.000 2.206 189 I HA -0.100 4.049 4.170 -0.036 0.000 0.239 189 I C -0.741 175.328 176.117 -0.080 0.000 1.078 189 I CA 0.815 61.972 61.300 -0.238 0.000 1.367 189 I CB -1.178 36.667 38.000 -0.258 0.000 1.078 189 I HN 0.065 nan 8.210 nan 0.000 0.413 190 P HA -0.164 nan 4.420 nan 0.000 0.215 190 P C 1.597 178.578 177.300 -0.531 0.000 1.153 190 P CA 1.918 64.775 63.100 -0.406 0.000 0.853 190 P CB -0.086 31.196 31.700 -0.696 0.000 0.788 191 F N 0.098 119.846 119.950 -0.337 0.000 2.220 191 F HA 0.041 4.547 4.527 -0.036 0.000 0.290 191 F C 2.159 177.832 175.800 -0.211 0.000 1.080 191 F CA 0.876 58.622 58.000 -0.424 0.000 1.318 191 F CB -1.385 37.006 39.000 -1.015 0.000 1.063 191 F HN -0.171 nan 8.300 nan 0.000 0.498 192 N N 0.136 118.858 118.700 0.037 0.000 2.381 192 N HA -0.066 4.653 4.740 -0.036 0.000 0.182 192 N C 1.935 177.569 175.510 0.206 0.000 1.025 192 N CA 1.024 54.162 53.050 0.147 0.000 0.888 192 N CB -0.524 38.083 38.487 0.199 0.000 0.965 192 N HN 0.314 nan 8.380 nan 0.000 0.438 193 G N 0.204 109.158 108.800 0.256 0.000 2.456 193 G HA2 -0.108 3.830 3.960 -0.036 0.000 0.213 193 G HA3 -0.108 3.830 3.960 -0.036 0.000 0.213 193 G C 1.242 176.170 174.900 0.047 0.000 1.215 193 G CA 0.264 45.524 45.100 0.268 0.000 0.805 193 G HN 0.069 nan 8.290 nan 0.000 0.537 194 L N 0.874 122.088 121.223 -0.014 0.000 2.027 194 L HA 0.002 4.320 4.340 -0.036 0.000 0.206 194 L C 3.114 179.970 176.870 -0.023 0.000 1.074 194 L CA 0.789 55.599 54.840 -0.051 0.000 0.745 194 L CB -1.148 40.843 42.059 -0.114 0.000 0.898 194 L HN 0.291 nan 8.230 nan 0.000 0.433 195 C N -0.884 118.418 119.300 0.002 0.000 2.413 195 C HA -0.179 4.259 4.460 -0.036 0.000 0.276 195 C C 2.971 177.962 174.990 0.001 0.000 1.248 195 C CA 0.620 59.647 59.018 0.015 0.000 1.742 195 C CB -1.433 26.329 27.740 0.037 0.000 2.017 195 C HN 0.611 nan 8.230 nan 0.000 0.481 196 A N 0.015 122.840 122.820 0.008 0.000 1.898 196 A HA -0.071 4.227 4.320 -0.036 0.000 0.216 196 A C 2.045 179.616 177.584 -0.021 0.000 1.181 196 A CA 1.561 53.598 52.037 -0.001 0.000 0.620 196 A CB -0.577 18.434 19.000 0.018 0.000 0.819 196 A HN 0.501 nan 8.150 nan 0.000 0.442 197 L N -0.459 120.745 121.223 -0.031 0.000 2.005 197 L HA 0.003 4.322 4.340 -0.036 0.000 0.207 197 L C 2.059 178.909 176.870 -0.034 0.000 1.072 197 L CA 1.767 56.580 54.840 -0.044 0.000 0.744 197 L CB -0.438 41.586 42.059 -0.059 0.000 0.895 197 L HN 0.339 nan 8.230 nan 0.000 0.433 198 L N -0.046 121.161 121.223 -0.027 0.000 2.492 198 L HA -0.011 4.307 4.340 -0.036 0.000 0.223 198 L C 0.614 177.474 176.870 -0.017 0.000 1.132 198 L CA 0.340 55.167 54.840 -0.022 0.000 0.850 198 L CB -0.419 41.630 42.059 -0.017 0.000 0.966 198 L HN 0.478 nan 8.230 nan 0.000 0.454 199 Q N -0.123 119.667 119.800 -0.018 0.000 2.439 199 Q HA -0.267 4.051 4.340 -0.036 0.000 0.325 199 Q C -0.433 175.559 176.000 -0.013 0.000 1.372 199 Q CA 0.595 56.387 55.803 -0.017 0.000 0.909 199 Q CB -2.230 26.496 28.738 -0.020 0.000 1.167 199 Q HN 0.583 nan 8.270 nan 0.000 0.418 200 Q N 0.275 120.071 119.800 -0.007 0.000 2.397 200 Q HA 0.596 4.915 4.340 -0.036 0.000 0.275 200 Q C -2.451 173.554 176.000 0.008 0.000 1.090 200 Q CA -2.306 53.498 55.803 0.001 0.000 0.809 200 Q CB 2.527 31.270 28.738 0.008 0.000 1.362 200 Q HN 0.071 nan 8.270 nan 0.000 0.431 201 P HA -0.052 nan 4.420 nan 0.000 0.274 201 P C 0.836 178.180 177.300 0.073 0.000 1.260 201 P CA -0.186 62.925 63.100 0.019 0.000 0.793 201 P CB 0.650 32.359 31.700 0.016 0.000 1.048 202 V N -1.083 118.900 119.914 0.115 0.000 2.490 202 V HA -0.235 3.863 4.120 -0.036 0.000 0.250 202 V C 2.073 178.263 176.094 0.158 0.000 1.061 202 V CA 2.136 64.549 62.300 0.187 0.000 1.064 202 V CB -1.861 30.067 31.823 0.175 0.000 0.670 202 V HN 0.574 nan 8.190 nan 0.000 0.461 203 N N 1.425 120.188 118.700 0.106 0.000 2.223 203 N HA -0.179 4.540 4.740 -0.036 0.000 0.185 203 N C 1.854 177.409 175.510 0.075 0.000 1.016 203 N CA 2.144 55.243 53.050 0.081 0.000 0.863 203 N CB -0.499 38.022 38.487 0.056 0.000 0.983 203 N HN 0.562 nan 8.380 nan 0.000 0.429 204 L N 0.152 121.416 121.223 0.068 0.000 2.044 204 L HA -0.039 4.279 4.340 -0.036 0.000 0.205 204 L C 2.420 179.325 176.870 0.058 0.000 1.075 204 L CA 0.637 55.508 54.840 0.051 0.000 0.747 204 L CB -0.440 41.641 42.059 0.036 0.000 0.903 204 L HN -0.013 nan 8.230 nan 0.000 0.435 205 I N -0.231 120.386 120.570 0.079 0.000 2.194 205 I HA -0.308 3.840 4.170 -0.036 0.000 0.246 205 I C 2.115 178.286 176.117 0.091 0.000 1.093 205 I CA 1.356 62.700 61.300 0.073 0.000 1.355 205 I CB -0.337 37.717 38.000 0.091 0.000 1.046 205 I HN 0.159 nan 8.210 nan 0.000 0.413 206 L N -0.181 121.128 121.223 0.143 0.000 2.478 206 L HA 0.054 4.372 4.340 -0.036 0.000 0.223 206 L C 2.359 179.277 176.870 0.081 0.000 1.140 206 L CA 1.336 56.257 54.840 0.135 0.000 0.842 206 L CB -1.644 40.513 42.059 0.162 0.000 0.953 206 L HN 0.226 nan 8.230 nan 0.000 0.452 207 A N -0.864 121.993 122.820 0.062 0.000 1.903 207 A HA -0.034 4.264 4.320 -0.036 0.000 0.213 207 A C 1.511 179.115 177.584 0.033 0.000 1.185 207 A CA 0.287 52.350 52.037 0.043 0.000 0.628 207 A CB -0.126 18.895 19.000 0.035 0.000 0.830 207 A HN 0.229 nan 8.150 nan 0.000 0.446 208 R N 0.732 121.250 120.500 0.029 0.000 2.347 208 R HA 0.186 4.504 4.340 -0.036 0.000 0.304 208 R C 0.463 176.776 176.300 0.021 0.000 1.072 208 R CA 0.312 56.424 56.100 0.020 0.000 0.980 208 R CB 0.651 30.959 30.300 0.013 0.000 0.986 208 R HN 0.616 nan 8.270 nan 0.000 0.448 209 D N 2.316 122.727 120.400 0.018 0.000 2.133 209 D HA -0.229 4.389 4.640 -0.036 0.000 0.192 209 D C 1.535 177.844 176.300 0.014 0.000 1.001 209 D CA 1.745 55.756 54.000 0.018 0.000 0.844 209 D CB -0.302 40.507 40.800 0.015 0.000 0.944 209 D HN 0.392 nan 8.370 nan 0.000 0.447 210 V N -1.745 118.174 119.914 0.009 0.000 2.809 210 V HA -0.065 4.034 4.120 -0.036 0.000 0.256 210 V C 2.055 178.148 176.094 -0.002 0.000 1.080 210 V CA 1.442 63.744 62.300 0.004 0.000 1.102 210 V CB -0.565 31.259 31.823 0.002 0.000 0.705 210 V HN 0.126 nan 8.190 nan 0.000 0.475 211 S N 0.508 116.207 115.700 -0.002 0.000 2.406 211 S HA -0.009 4.439 4.470 -0.036 0.000 0.228 211 S C 2.072 176.662 174.600 -0.016 0.000 1.020 211 S CA 1.255 59.447 58.200 -0.013 0.000 0.965 211 S CB -0.291 62.905 63.200 -0.008 0.000 0.798 211 S HN 0.621 nan 8.310 nan 0.000 0.488 212 R N 1.496 122.001 120.500 0.008 0.000 2.092 212 R HA -0.001 4.317 4.340 -0.036 0.000 0.231 212 R C 2.372 178.677 176.300 0.009 0.000 1.119 212 R CA 1.158 57.271 56.100 0.022 0.000 0.970 212 R CB -0.216 30.109 30.300 0.042 0.000 0.864 212 R HN 0.311 nan 8.270 nan 0.000 0.440 213 K N 1.155 121.559 120.400 0.007 0.000 2.097 213 K HA -0.103 4.195 4.320 -0.036 0.000 0.206 213 K C 2.065 178.661 176.600 -0.006 0.000 1.049 213 K CA 0.917 57.207 56.287 0.005 0.000 0.933 213 K CB -0.021 32.483 32.500 0.007 0.000 0.717 213 K HN 0.146 nan 8.250 nan 0.000 0.442 214 L N 0.737 121.948 121.223 -0.020 0.000 1.994 214 L HA -0.180 4.138 4.340 -0.036 0.000 0.208 214 L C 2.202 179.037 176.870 -0.059 0.000 1.071 214 L CA 1.342 56.161 54.840 -0.035 0.000 0.745 214 L CB -0.318 41.713 42.059 -0.046 0.000 0.892 214 L HN 0.088 nan 8.230 nan 0.000 0.431 215 V N 0.125 119.983 119.914 -0.094 0.000 2.287 215 V HA -0.343 3.755 4.120 -0.036 0.000 0.248 215 V C 2.633 178.687 176.094 -0.067 0.000 1.053 215 V CA 1.966 64.172 62.300 -0.156 0.000 1.027 215 V CB -0.686 31.006 31.823 -0.220 0.000 0.646 215 V HN 0.471 nan 8.190 nan 0.000 0.447 216 R N -0.076 120.415 120.500 -0.016 0.000 2.096 216 R HA -0.179 4.139 4.340 -0.036 0.000 0.240 216 R C 2.456 178.767 176.300 0.018 0.000 1.139 216 R CA 1.787 57.897 56.100 0.016 0.000 0.952 216 R CB -0.929 29.385 30.300 0.024 0.000 0.854 216 R HN 0.616 nan 8.270 nan 0.000 0.436 217 G N 0.727 109.531 108.800 0.007 0.000 2.402 217 G HA2 -0.213 3.725 3.960 -0.036 0.000 0.216 217 G HA3 -0.213 3.725 3.960 -0.036 0.000 0.216 217 G C 1.451 176.362 174.900 0.020 0.000 1.162 217 G CA 0.586 45.695 45.100 0.015 0.000 0.777 217 G HN 0.166 nan 8.290 nan 0.000 0.539 218 I N 0.458 121.029 120.570 0.002 0.000 2.163 218 I HA -0.244 3.904 4.170 -0.036 0.000 0.243 218 I C 2.997 179.137 176.117 0.037 0.000 1.085 218 I CA 1.249 62.556 61.300 0.011 0.000 1.347 218 I CB -0.190 37.791 38.000 -0.032 0.000 1.044 218 I HN 0.169 nan 8.210 nan 0.000 0.408 219 M N -0.060 119.559 119.600 0.031 0.000 2.080 219 M HA -0.252 4.206 4.480 -0.036 0.000 0.260 219 M C 2.408 178.767 176.300 0.099 0.000 1.068 219 M CA 1.960 57.308 55.300 0.080 0.000 1.109 219 M CB -0.469 32.181 32.600 0.084 0.000 1.342 219 M HN 0.246 nan 8.290 nan 0.000 0.405 220 L N -0.261 121.007 121.223 0.074 0.000 2.187 220 L HA -0.223 4.095 4.340 -0.036 0.000 0.213 220 L C 2.261 179.168 176.870 0.063 0.000 1.100 220 L CA 1.276 56.158 54.840 0.069 0.000 0.765 220 L CB -0.520 41.571 42.059 0.053 0.000 0.904 220 L HN 0.358 nan 8.230 nan 0.000 0.437 221 E N -0.646 119.594 120.200 0.067 0.000 2.046 221 E HA -0.154 4.174 4.350 -0.036 0.000 0.190 221 E C 2.290 178.944 176.600 0.090 0.000 0.982 221 E CA 1.151 57.592 56.400 0.069 0.000 0.800 221 E CB -0.030 29.715 29.700 0.075 0.000 0.756 221 E HN 0.258 nan 8.360 nan 0.000 0.449 222 V N 1.693 121.688 119.914 0.134 0.000 2.332 222 V HA -0.274 3.824 4.120 -0.036 0.000 0.248 222 V C 2.265 178.446 176.094 0.144 0.000 1.055 222 V CA 1.549 63.985 62.300 0.226 0.000 1.038 222 V CB -0.442 31.529 31.823 0.247 0.000 0.651 222 V HN 0.260 nan 8.190 nan 0.000 0.450 223 I N 0.435 121.059 120.570 0.089 0.000 2.226 223 I HA -0.238 3.910 4.170 -0.036 0.000 0.245 223 I C 2.651 178.705 176.117 -0.105 0.000 1.100 223 I CA 1.522 62.825 61.300 0.006 0.000 1.374 223 I CB -0.545 37.494 38.000 0.065 0.000 1.057 223 I HN 0.288 nan 8.210 nan 0.000 0.413 224 A N 0.661 123.448 122.820 -0.055 0.000 1.933 224 A HA -0.111 4.187 4.320 -0.036 0.000 0.218 224 A C 2.389 179.874 177.584 -0.165 0.000 1.175 224 A CA 1.814 53.806 52.037 -0.076 0.000 0.628 224 A CB -1.301 17.691 19.000 -0.014 0.000 0.814 224 A HN 0.472 nan 8.150 nan 0.000 0.444 225 G N -1.039 107.651 108.800 -0.184 0.000 2.484 225 G HA2 0.150 4.088 3.960 -0.036 0.000 0.218 225 G HA3 0.150 4.088 3.960 -0.036 0.000 0.218 225 G C 1.545 175.917 174.900 -0.879 0.000 1.130 225 G CA 1.149 46.069 45.100 -0.299 0.000 0.784 225 G HN 0.716 nan 8.290 nan 0.000 0.543 226 A N 1.221 123.423 122.820 -1.031 0.000 1.898 226 A HA 0.040 4.338 4.320 -0.036 0.000 0.214 226 A C 2.186 179.230 177.584 -0.899 0.000 1.183 226 A CA 1.309 52.474 52.037 -1.453 0.000 0.622 226 A CB -0.274 18.220 19.000 -0.844 0.000 0.824 226 A HN 0.276 nan 8.150 nan 0.000 0.444 227 N N 0.519 118.838 118.700 -0.635 0.000 2.381 227 N HA -0.006 4.712 4.740 -0.036 0.000 0.182 227 N C 1.066 176.173 175.510 -0.672 0.000 1.025 227 N CA 1.119 53.716 53.050 -0.755 0.000 0.888 227 N CB -0.264 37.898 38.487 -0.541 0.000 0.965 227 N HN 0.422 nan 8.380 nan 0.000 0.438 228 A N -0.053 122.520 122.820 -0.411 0.000 2.684 228 A HA 0.216 4.514 4.320 -0.036 0.000 0.288 228 A C 1.127 178.578 177.584 -0.222 0.000 1.337 228 A CA -0.115 51.779 52.037 -0.237 0.000 0.946 228 A CB 0.168 19.096 19.000 -0.118 0.000 1.093 228 A HN -0.027 nan 8.150 nan 0.000 0.543 229 Q N -0.588 119.017 119.800 -0.325 0.000 2.159 229 Q HA 0.344 4.663 4.340 -0.036 0.000 0.217 229 Q C 0.836 176.747 176.000 -0.149 0.000 0.818 229 Q CA 0.703 56.370 55.803 -0.227 0.000 1.008 229 Q CB 0.412 28.922 28.738 -0.381 0.000 1.148 229 Q HN 1.012 nan 8.270 nan 0.000 0.491 230 G N 0.783 109.490 108.800 -0.155 0.000 2.212 230 G HA2 -0.247 3.692 3.960 -0.036 0.000 0.255 230 G HA3 -0.247 3.692 3.960 -0.036 0.000 0.255 230 G C -0.636 174.197 174.900 -0.110 0.000 1.062 230 G CA -0.016 45.029 45.100 -0.091 0.000 0.815 230 G HN 0.186 nan 8.290 nan 0.000 0.497 231 L N 0.060 121.164 121.223 -0.198 0.000 2.397 231 L HA 0.665 4.983 4.340 -0.036 0.000 0.271 231 L C 1.907 178.724 176.870 -0.087 0.000 1.148 231 L CA 0.936 55.671 54.840 -0.175 0.000 0.825 231 L CB 0.913 42.797 42.059 -0.291 0.000 1.117 231 L HN 0.436 nan 8.230 nan 0.000 0.456 232 A N 2.031 124.824 122.820 -0.045 0.000 1.933 232 A HA -0.047 4.252 4.320 -0.036 0.000 0.218 232 A C 1.072 178.681 177.584 0.042 0.000 1.175 232 A CA 1.716 53.752 52.037 -0.000 0.000 0.628 232 A CB -0.257 18.736 19.000 -0.011 0.000 0.814 232 A HN 0.643 nan 8.150 nan 0.000 0.444 233 T N -1.654 112.917 114.554 0.027 0.000 2.881 233 T HA 0.535 4.864 4.350 -0.036 0.000 0.290 233 T C -1.035 173.714 174.700 0.081 0.000 1.000 233 T CA -0.708 61.443 62.100 0.085 0.000 0.978 233 T CB 0.300 69.192 68.868 0.039 0.000 0.997 233 T HN 0.132 nan 8.240 nan 0.000 0.443 234 F N 4.312 124.225 119.950 -0.061 0.000 2.538 234 F HA 0.370 4.875 4.527 -0.036 0.000 0.371 234 F C 1.025 176.782 175.800 -0.071 0.000 1.087 234 F CA -0.512 57.446 58.000 -0.071 0.000 1.250 234 F CB 0.558 39.525 39.000 -0.056 0.000 1.110 234 F HN 0.437 nan 8.300 nan 0.000 0.570 235 I N 4.679 125.225 120.570 -0.040 0.000 2.436 235 I HA 0.164 4.313 4.170 -0.036 0.000 0.289 235 I C 0.493 176.642 176.117 0.054 0.000 1.083 235 I CA -0.259 61.015 61.300 -0.043 0.000 1.372 235 I CB 0.290 38.215 38.000 -0.124 0.000 1.408 235 I HN 0.585 nan 8.210 nan 0.000 0.516 236 A N 5.415 128.282 122.820 0.078 0.000 2.322 236 A HA 0.357 4.655 4.320 -0.036 0.000 0.269 236 A C -0.287 177.372 177.584 0.125 0.000 1.094 236 A CA -0.764 51.335 52.037 0.104 0.000 0.807 236 A CB 0.258 19.311 19.000 0.090 0.000 1.047 236 A HN 0.783 nan 8.150 nan 0.000 0.487 237 D N -0.127 120.341 120.400 0.113 0.000 2.344 237 D HA 0.472 5.091 4.640 -0.036 0.000 0.244 237 D C 1.014 177.380 176.300 0.110 0.000 1.134 237 D CA 0.433 54.505 54.000 0.120 0.000 0.930 237 D CB 0.639 41.493 40.800 0.091 0.000 1.175 237 D HN 1.184 nan 8.370 nan 0.000 0.437 238 G N -0.064 108.799 108.800 0.105 0.000 2.313 238 G HA2 -0.380 3.558 3.960 -0.036 0.000 0.215 238 G HA3 -0.380 3.558 3.960 -0.036 0.000 0.215 238 G C 0.784 175.749 174.900 0.108 0.000 1.023 238 G CA 0.190 45.344 45.100 0.089 0.000 0.626 238 G HN 0.558 nan 8.290 nan 0.000 0.503 239 Y N 1.803 122.131 120.300 0.047 0.000 2.403 239 Y HA 0.126 4.654 4.550 -0.037 0.000 0.291 239 Y C 2.708 178.655 175.900 0.078 0.000 1.143 239 Y CA 2.155 60.284 58.100 0.049 0.000 1.257 239 Y CB 0.018 38.504 38.460 0.042 0.000 0.984 239 Y HN 0.229 nan 8.280 nan 0.000 0.550 240 V N 0.589 120.529 119.914 0.042 0.000 2.223 240 V HA -0.358 3.741 4.120 -0.036 0.000 0.244 240 V C 1.729 177.817 176.094 -0.010 0.000 1.045 240 V CA 2.462 64.775 62.300 0.022 0.000 1.000 240 V CB -0.741 31.122 31.823 0.068 0.000 0.635 240 V HN 0.361 nan 8.190 nan 0.000 0.445 241 D N 0.047 120.454 120.400 0.012 0.000 2.190 241 D HA -0.192 4.426 4.640 -0.036 0.000 0.200 241 D C 1.729 178.029 176.300 -0.000 0.000 0.992 241 D CA 1.448 55.460 54.000 0.021 0.000 0.854 241 D CB -0.221 40.597 40.800 0.029 0.000 0.936 241 D HN 0.462 nan 8.370 nan 0.000 0.462 242 D N -0.675 119.683 120.400 -0.069 0.000 2.277 242 D HA -0.027 4.592 4.640 -0.036 0.000 0.208 242 D C 1.673 177.895 176.300 -0.130 0.000 0.962 242 D CA 0.588 54.522 54.000 -0.110 0.000 0.865 242 D CB 0.102 40.808 40.800 -0.157 0.000 0.939 242 D HN 0.211 nan 8.370 nan 0.000 0.510 243 M N -0.170 119.333 119.600 -0.162 0.000 2.516 243 M HA 0.067 4.525 4.480 -0.036 0.000 0.259 243 M C 1.765 178.213 176.300 0.248 0.000 1.146 243 M CA 0.112 55.454 55.300 0.069 0.000 1.122 243 M CB -0.431 32.225 32.600 0.094 0.000 1.341 243 M HN -0.020 nan 8.290 nan 0.000 0.478 244 L N 1.096 122.416 121.223 0.161 0.000 2.027 244 L HA -0.112 4.206 4.340 -0.036 0.000 0.206 244 L C 2.122 179.075 176.870 0.139 0.000 1.074 244 L CA 2.006 56.953 54.840 0.179 0.000 0.745 244 L CB -0.612 41.520 42.059 0.122 0.000 0.898 244 L HN 0.326 nan 8.230 nan 0.000 0.433 245 E N -1.924 118.340 120.200 0.108 0.000 2.158 245 E HA -0.209 4.119 4.350 -0.036 0.000 0.191 245 E C 2.016 178.671 176.600 0.092 0.000 0.982 245 E CA 0.878 57.328 56.400 0.082 0.000 0.823 245 E CB -0.185 29.552 29.700 0.062 0.000 0.766 245 E HN 0.434 nan 8.360 nan 0.000 0.468 246 F N 1.768 121.702 119.950 -0.027 0.000 2.102 246 F HA -0.175 4.329 4.527 -0.037 0.000 0.298 246 F C 2.147 177.925 175.800 -0.038 0.000 1.105 246 F CA 1.677 59.639 58.000 -0.063 0.000 1.239 246 F CB -0.359 38.568 39.000 -0.122 0.000 0.991 246 F HN -0.136 nan 8.300 nan 0.000 0.474 247 T N -0.896 113.658 114.554 0.001 0.000 2.995 247 T HA -0.148 4.180 4.350 -0.036 0.000 0.269 247 T C 1.466 176.095 174.700 -0.118 0.000 1.091 247 T CA 1.169 63.212 62.100 -0.096 0.000 1.128 247 T CB -0.379 68.400 68.868 -0.148 0.000 0.891 247 T HN 0.258 nan 8.240 nan 0.000 0.492 248 D N 1.299 121.663 120.400 -0.061 0.000 2.348 248 D HA 0.119 4.737 4.640 -0.036 0.000 0.216 248 D C 1.714 177.971 176.300 -0.071 0.000 0.970 248 D CA 0.214 54.195 54.000 -0.031 0.000 0.889 248 D CB -0.040 40.765 40.800 0.009 0.000 0.912 248 D HN 0.445 nan 8.370 nan 0.000 0.524 249 A N -0.512 122.217 122.820 -0.151 0.000 2.379 249 A HA 0.211 4.510 4.320 -0.036 0.000 0.236 249 A C 1.675 179.143 177.584 -0.193 0.000 1.272 249 A CA -0.171 51.769 52.037 -0.162 0.000 0.886 249 A CB -0.105 18.780 19.000 -0.190 0.000 0.962 249 A HN 0.130 nan 8.150 nan 0.000 0.504 250 M N -1.191 118.300 119.600 -0.180 0.000 2.382 250 M HA 0.223 4.682 4.480 -0.036 0.000 0.247 250 M C 1.506 177.783 176.300 -0.039 0.000 1.104 250 M CA 0.695 55.897 55.300 -0.164 0.000 1.030 250 M CB 0.337 32.834 32.600 -0.172 0.000 1.424 250 M HN 0.579 nan 8.290 nan 0.000 0.486 251 G N 1.674 110.462 108.800 -0.021 0.000 2.622 251 G HA2 -0.347 3.592 3.960 -0.036 0.000 0.307 251 G HA3 -0.347 3.592 3.960 -0.036 0.000 0.307 251 G C 0.118 175.054 174.900 0.060 0.000 1.226 251 G CA 0.286 45.395 45.100 0.015 0.000 0.997 251 G HN 0.551 nan 8.290 nan 0.000 0.551 252 E N 0.673 120.913 120.200 0.066 0.000 2.232 252 E HA 0.410 4.738 4.350 -0.036 0.000 0.296 252 E C -0.581 176.090 176.600 0.119 0.000 1.372 252 E CA -0.436 56.008 56.400 0.074 0.000 1.527 252 E CB -0.310 29.414 29.700 0.040 0.000 1.424 252 E HN 0.454 nan 8.360 nan 0.000 0.485 253 Y N 1.655 121.965 120.300 0.017 0.000 2.326 253 Y HA 0.234 4.763 4.550 -0.036 0.000 0.337 253 Y C -0.518 175.420 175.900 0.063 0.000 1.023 253 Y CA -0.735 57.383 58.100 0.031 0.000 1.143 253 Y CB 0.633 39.114 38.460 0.035 0.000 1.183 253 Y HN -0.069 nan 8.280 nan 0.000 0.485 254 K N 8.988 129.034 120.400 -0.590 0.000 2.334 254 K HA 0.320 4.618 4.320 -0.036 0.000 0.265 254 K C -2.657 173.479 176.600 -0.774 0.000 1.039 254 K CA -1.803 54.189 56.287 -0.491 0.000 0.920 254 K CB 1.219 33.583 32.500 -0.227 0.000 1.160 254 K HN 0.494 nan 8.250 nan 0.000 0.451 255 P HA -0.079 nan 4.420 nan 0.000 0.270 255 P C 0.946 178.191 177.300 -0.091 0.000 1.227 255 P CA 0.024 62.980 63.100 -0.239 0.000 0.788 255 P CB 0.579 32.331 31.700 0.087 0.000 0.926 256 S N 0.432 116.156 115.700 0.041 0.000 2.374 256 S HA -0.241 4.207 4.470 -0.036 0.000 0.227 256 S C 1.872 176.507 174.600 0.059 0.000 1.037 256 S CA 1.439 59.671 58.200 0.052 0.000 1.024 256 S CB -1.129 62.124 63.200 0.088 0.000 0.861 256 S HN 0.336 nan 8.310 nan 0.000 0.456 257 M N 1.179 120.831 119.600 0.087 0.000 2.175 257 M HA -0.064 4.395 4.480 -0.036 0.000 0.264 257 M C 2.610 178.939 176.300 0.047 0.000 1.063 257 M CA 1.768 57.124 55.300 0.093 0.000 1.119 257 M CB -0.366 32.315 32.600 0.135 0.000 1.377 257 M HN 0.564 nan 8.290 nan 0.000 0.415 258 E N 0.756 120.967 120.200 0.018 0.000 2.072 258 E HA -0.194 4.134 4.350 -0.036 0.000 0.191 258 E C 1.832 178.419 176.600 -0.020 0.000 0.985 258 E CA 1.022 57.416 56.400 -0.011 0.000 0.801 258 E CB 0.192 29.870 29.700 -0.035 0.000 0.750 258 E HN 0.328 nan 8.360 nan 0.000 0.452 259 I N 2.222 122.776 120.570 -0.028 0.000 2.226 259 I HA -0.251 3.898 4.170 -0.036 0.000 0.245 259 I C 1.852 177.968 176.117 -0.002 0.000 1.100 259 I CA 1.337 62.622 61.300 -0.025 0.000 1.374 259 I CB -1.212 36.770 38.000 -0.031 0.000 1.057 259 I HN 0.183 nan 8.210 nan 0.000 0.413 260 D N 0.395 120.808 120.400 0.021 0.000 2.144 260 D HA -0.207 4.412 4.640 -0.036 0.000 0.199 260 D C 2.260 178.566 176.300 0.011 0.000 0.984 260 D CA 1.054 55.075 54.000 0.035 0.000 0.834 260 D CB -0.146 40.700 40.800 0.077 0.000 0.955 260 D HN 0.246 nan 8.370 nan 0.000 0.465 261 R N 1.307 121.809 120.500 0.003 0.000 2.081 261 R HA -0.096 4.223 4.340 -0.036 0.000 0.235 261 R C 1.972 178.262 176.300 -0.018 0.000 1.131 261 R CA 1.297 57.390 56.100 -0.012 0.000 0.960 261 R CB -0.126 30.166 30.300 -0.013 0.000 0.856 261 R HN 0.116 nan 8.270 nan 0.000 0.436 262 E N 0.053 120.242 120.200 -0.017 0.000 2.077 262 E HA -0.195 4.133 4.350 -0.036 0.000 0.193 262 E C 1.610 178.199 176.600 -0.019 0.000 0.989 262 E CA 1.576 57.964 56.400 -0.021 0.000 0.800 262 E CB 0.033 29.718 29.700 -0.025 0.000 0.746 262 E HN 0.515 nan 8.360 nan 0.000 0.452 263 E N -0.910 119.282 120.200 -0.014 0.000 2.481 263 E HA 0.018 4.346 4.350 -0.036 0.000 0.195 263 E C 0.924 177.516 176.600 -0.013 0.000 1.047 263 E CA 0.306 56.700 56.400 -0.010 0.000 0.867 263 E CB 0.429 30.128 29.700 -0.001 0.000 0.858 263 E HN 0.370 nan 8.360 nan 0.000 0.513 264 G N 2.666 111.455 108.800 -0.019 0.000 2.153 264 G HA2 -0.366 3.573 3.960 -0.036 0.000 0.252 264 G HA3 -0.366 3.573 3.960 -0.036 0.000 0.252 264 G C 0.257 175.132 174.900 -0.041 0.000 0.994 264 G CA 0.700 45.782 45.100 -0.030 0.000 0.698 264 G HN 0.371 nan 8.290 nan 0.000 0.521 265 R N 0.306 120.787 120.500 -0.032 0.000 2.528 265 R HA 0.712 5.030 4.340 -0.036 0.000 0.271 265 R C -1.977 174.256 176.300 -0.113 0.000 1.056 265 R CA -1.437 54.631 56.100 -0.053 0.000 1.117 265 R CB 0.848 31.154 30.300 0.010 0.000 1.085 265 R HN 0.125 nan 8.270 nan 0.000 0.530 266 P HA 0.022 nan 4.420 nan 0.000 0.270 266 P C -0.743 176.393 177.300 -0.272 0.000 1.223 266 P CA -0.071 62.770 63.100 -0.431 0.000 0.785 266 P CB 0.570 31.729 31.700 -0.902 0.000 0.923 267 L N 0.938 122.086 121.223 -0.126 0.000 2.334 267 L HA 0.338 4.656 4.340 -0.036 0.000 0.272 267 L C 1.078 178.098 176.870 0.249 0.000 1.020 267 L CA -0.687 54.213 54.840 0.100 0.000 0.812 267 L CB 1.077 43.169 42.059 0.056 0.000 1.264 267 L HN 0.306 nan 8.230 nan 0.000 0.439 268 E N 2.062 122.454 120.200 0.319 0.000 2.452 268 E HA 0.078 4.407 4.350 -0.036 0.000 0.293 268 E C 0.929 177.688 176.600 0.265 0.000 1.535 268 E CA -0.185 56.399 56.400 0.307 0.000 1.816 268 E CB 0.234 30.060 29.700 0.210 0.000 1.494 268 E HN 0.488 nan 8.360 nan 0.000 0.464 269 I N 0.831 121.542 120.570 0.236 0.000 2.226 269 I HA -0.260 3.888 4.170 -0.036 0.000 0.245 269 I C 2.452 178.725 176.117 0.260 0.000 1.100 269 I CA 1.051 62.508 61.300 0.262 0.000 1.374 269 I CB -1.287 36.757 38.000 0.074 0.000 1.057 269 I HN 0.228 nan 8.210 nan 0.000 0.413 270 A N 1.275 124.199 122.820 0.173 0.000 1.859 270 A HA -0.194 4.104 4.320 -0.036 0.000 0.217 270 A C 2.581 180.239 177.584 0.124 0.000 1.198 270 A CA 2.675 54.791 52.037 0.132 0.000 0.629 270 A CB -0.956 18.106 19.000 0.103 0.000 0.830 270 A HN 0.436 nan 8.150 nan 0.000 0.446 271 A N -0.690 122.194 122.820 0.107 0.000 1.897 271 A HA 0.067 4.365 4.320 -0.036 0.000 0.215 271 A C 2.128 179.720 177.584 0.014 0.000 1.181 271 A CA 1.393 53.465 52.037 0.057 0.000 0.620 271 A CB -0.530 18.492 19.000 0.036 0.000 0.821 271 A HN 0.488 nan 8.150 nan 0.000 0.443 272 I N -2.420 118.169 120.570 0.033 0.000 2.353 272 I HA -0.136 4.013 4.170 -0.036 0.000 0.248 272 I C 2.022 177.965 176.117 -0.290 0.000 1.119 272 I CA 1.254 62.467 61.300 -0.145 0.000 1.417 272 I CB -0.142 37.766 38.000 -0.153 0.000 1.078 272 I HN 0.332 nan 8.210 nan 0.000 0.421 273 F N -0.621 119.345 119.950 0.026 0.000 2.536 273 F HA 0.171 4.677 4.527 -0.036 0.000 0.278 273 F C 2.430 178.257 175.800 0.045 0.000 0.945 273 F CA -0.034 57.986 58.000 0.034 0.000 1.244 273 F CB -0.295 38.724 39.000 0.032 0.000 1.118 273 F HN -0.347 nan 8.300 nan 0.000 0.725 274 R N 0.326 120.976 120.500 0.250 0.000 2.115 274 R HA -0.001 4.317 4.340 -0.036 0.000 0.226 274 R C 1.899 178.272 176.300 0.122 0.000 1.100 274 R CA 1.558 57.752 56.100 0.157 0.000 0.980 274 R CB -1.341 29.026 30.300 0.113 0.000 0.875 274 R HN 0.253 nan 8.270 nan 0.000 0.445 275 T N 1.314 115.938 114.554 0.116 0.000 2.701 275 T HA -0.053 4.275 4.350 -0.036 0.000 0.263 275 T C -1.007 173.833 174.700 0.234 0.000 1.040 275 T CA 1.195 63.375 62.100 0.134 0.000 1.147 275 T CB -0.959 67.990 68.868 0.134 0.000 0.865 275 T HN 0.180 nan 8.240 nan 0.000 0.426 276 P HA 0.020 nan 4.420 nan 0.000 0.215 276 P C 1.565 179.061 177.300 0.326 0.000 1.153 276 P CA 0.810 64.018 63.100 0.180 0.000 0.853 276 P CB -0.190 31.449 31.700 -0.101 0.000 0.788 277 L N -1.038 120.319 121.223 0.223 0.000 2.042 277 L HA -0.218 4.101 4.340 -0.036 0.000 0.210 277 L C 2.481 179.450 176.870 0.165 0.000 1.076 277 L CA 1.648 56.605 54.840 0.196 0.000 0.749 277 L CB -1.172 40.983 42.059 0.160 0.000 0.893 277 L HN -0.042 nan 8.230 nan 0.000 0.432 278 A N -0.661 122.236 122.820 0.128 0.000 1.873 278 A HA -0.286 4.013 4.320 -0.036 0.000 0.218 278 A C 2.067 179.684 177.584 0.056 0.000 1.193 278 A CA 1.811 53.876 52.037 0.046 0.000 0.629 278 A CB -1.048 17.928 19.000 -0.041 0.000 0.826 278 A HN 0.381 nan 8.150 nan 0.000 0.447 279 Y N 0.103 120.497 120.300 0.155 0.000 2.274 279 Y HA -0.086 4.442 4.550 -0.036 0.000 0.290 279 Y C 2.732 178.735 175.900 0.171 0.000 1.145 279 Y CA 1.144 59.363 58.100 0.199 0.000 1.203 279 Y CB -0.669 37.993 38.460 0.337 0.000 0.984 279 Y HN 0.341 nan 8.280 nan 0.000 0.533 280 G N -1.241 107.756 108.800 0.328 0.000 2.408 280 G HA2 -0.113 3.826 3.960 -0.036 0.000 0.215 280 G HA3 -0.113 3.826 3.960 -0.036 0.000 0.215 280 G C 1.857 176.826 174.900 0.116 0.000 1.156 280 G CA 0.693 45.905 45.100 0.186 0.000 0.793 280 G HN 0.443 nan 8.290 nan 0.000 0.535 281 A N 0.543 123.427 122.820 0.107 0.000 1.968 281 A HA 0.092 4.390 4.320 -0.036 0.000 0.217 281 A C 2.270 179.884 177.584 0.050 0.000 1.169 281 A CA 1.457 53.534 52.037 0.066 0.000 0.638 281 A CB -0.392 18.642 19.000 0.056 0.000 0.812 281 A HN 0.291 nan 8.150 nan 0.000 0.446 282 R N -0.179 120.352 120.500 0.052 0.000 2.127 282 R HA -0.137 4.181 4.340 -0.036 0.000 0.238 282 R C 0.791 177.121 176.300 0.049 0.000 1.134 282 R CA 1.621 57.743 56.100 0.037 0.000 0.975 282 R CB -0.026 30.289 30.300 0.025 0.000 0.865 282 R HN 0.473 nan 8.270 nan 0.000 0.447 283 E N -1.061 119.176 120.200 0.062 0.000 2.481 283 E HA 0.102 4.430 4.350 -0.036 0.000 0.198 283 E C 0.406 177.025 176.600 0.033 0.000 1.027 283 E CA 0.617 57.044 56.400 0.044 0.000 0.900 283 E CB 0.834 30.556 29.700 0.037 0.000 0.993 283 E HN 0.468 nan 8.360 nan 0.000 0.482 284 G N 2.151 110.974 108.800 0.038 0.000 2.473 284 G HA2 -0.246 3.692 3.960 -0.036 0.000 0.289 284 G HA3 -0.246 3.692 3.960 -0.036 0.000 0.289 284 G C -0.404 174.514 174.900 0.030 0.000 1.084 284 G CA -0.117 45.002 45.100 0.032 0.000 1.215 284 G HN 0.115 nan 8.290 nan 0.000 0.527 285 I N 1.031 121.623 120.570 0.037 0.000 2.436 285 I HA 0.657 4.806 4.170 -0.036 0.000 0.289 285 I C 0.710 176.852 176.117 0.043 0.000 1.010 285 I CA -0.432 60.888 61.300 0.033 0.000 1.098 285 I CB 1.990 40.003 38.000 0.021 0.000 1.266 285 I HN 0.657 nan 8.210 nan 0.000 0.434 286 A N 7.804 130.646 122.820 0.036 0.000 2.476 286 A HA 0.492 4.790 4.320 -0.036 0.000 0.275 286 A C 0.070 177.683 177.584 0.048 0.000 1.133 286 A CA 0.258 52.318 52.037 0.039 0.000 0.797 286 A CB -0.358 18.660 19.000 0.031 0.000 1.081 286 A HN 0.735 nan 8.150 nan 0.000 0.510 287 M N 4.846 124.481 119.600 0.059 0.000 2.488 287 M HA 0.219 4.678 4.480 -0.036 0.000 0.204 287 M C -2.038 174.301 176.300 0.066 0.000 0.969 287 M CA -1.316 54.027 55.300 0.072 0.000 0.720 287 M CB 1.892 34.553 32.600 0.101 0.000 1.427 287 M HN 0.400 nan 8.290 nan 0.000 0.427 288 P HA -0.007 nan 4.420 nan 0.000 0.219 288 P C 1.079 178.403 177.300 0.040 0.000 1.150 288 P CA 1.174 64.297 63.100 0.039 0.000 0.814 288 P CB 0.191 31.908 31.700 0.028 0.000 0.787 289 R N -0.524 120.003 120.500 0.045 0.000 2.062 289 R HA -0.013 4.305 4.340 -0.036 0.000 0.226 289 R C 2.111 178.452 176.300 0.068 0.000 1.125 289 R CA 1.086 57.211 56.100 0.042 0.000 0.966 289 R CB -1.157 29.163 30.300 0.033 0.000 0.861 289 R HN 0.048 nan 8.270 nan 0.000 0.433 290 V N 1.385 121.362 119.914 0.105 0.000 2.392 290 V HA -0.245 3.853 4.120 -0.036 0.000 0.249 290 V C 2.110 178.297 176.094 0.155 0.000 1.059 290 V CA 1.777 64.185 62.300 0.180 0.000 1.051 290 V CB -0.485 31.456 31.823 0.198 0.000 0.658 290 V HN 0.348 nan 8.190 nan 0.000 0.455 291 E N -0.472 119.785 120.200 0.096 0.000 2.028 291 E HA -0.206 4.122 4.350 -0.036 0.000 0.190 291 E C 2.206 178.817 176.600 0.018 0.000 0.984 291 E CA 1.475 57.913 56.400 0.062 0.000 0.800 291 E CB -0.156 29.574 29.700 0.051 0.000 0.758 291 E HN 0.559 nan 8.360 nan 0.000 0.448 292 M N 0.686 120.293 119.600 0.012 0.000 2.082 292 M HA -0.230 4.229 4.480 -0.036 0.000 0.258 292 M C 2.255 178.527 176.300 -0.046 0.000 1.069 292 M CA 1.273 56.565 55.300 -0.014 0.000 1.102 292 M CB -0.073 32.523 32.600 -0.007 0.000 1.336 292 M HN 0.127 nan 8.290 nan 0.000 0.404 293 L N 0.714 121.913 121.223 -0.040 0.000 1.970 293 L HA -0.141 4.177 4.340 -0.036 0.000 0.212 293 L C 2.600 179.299 176.870 -0.285 0.000 1.071 293 L CA 2.463 57.236 54.840 -0.111 0.000 0.751 293 L CB -1.454 40.599 42.059 -0.011 0.000 0.889 293 L HN 0.399 nan 8.230 nan 0.000 0.432 294 A N -1.652 120.990 122.820 -0.298 0.000 1.903 294 A HA -0.286 4.012 4.320 -0.036 0.000 0.219 294 A C 2.235 179.671 177.584 -0.247 0.000 1.191 294 A CA 2.813 54.605 52.037 -0.408 0.000 0.638 294 A CB -1.314 17.629 19.000 -0.096 0.000 0.823 294 A HN 0.570 nan 8.150 nan 0.000 0.451 295 T N 0.358 114.832 114.554 -0.133 0.000 2.701 295 T HA -0.067 4.261 4.350 -0.036 0.000 0.263 295 T C 1.818 176.457 174.700 -0.102 0.000 1.040 295 T CA 1.414 63.459 62.100 -0.091 0.000 1.147 295 T CB -0.466 68.371 68.868 -0.052 0.000 0.865 295 T HN 0.333 nan 8.240 nan 0.000 0.426 296 L N 0.233 121.393 121.223 -0.105 0.000 2.187 296 L HA -0.058 4.261 4.340 -0.036 0.000 0.213 296 L C 2.331 179.130 176.870 -0.118 0.000 1.100 296 L CA 0.533 55.316 54.840 -0.096 0.000 0.765 296 L CB -0.410 41.597 42.059 -0.086 0.000 0.904 296 L HN 0.187 nan 8.230 nan 0.000 0.437 297 L N -0.143 120.973 121.223 -0.178 0.000 2.209 297 L HA -0.110 4.208 4.340 -0.036 0.000 0.207 297 L C 2.563 179.346 176.870 -0.145 0.000 1.094 297 L CA 1.461 56.184 54.840 -0.194 0.000 0.790 297 L CB -0.485 41.371 42.059 -0.337 0.000 0.932 297 L HN 0.374 nan 8.230 nan 0.000 0.447 298 E N -2.151 117.969 120.200 -0.134 0.000 2.299 298 E HA -0.175 4.153 4.350 -0.036 0.000 0.193 298 E C 1.585 178.142 176.600 -0.071 0.000 0.998 298 E CA 0.254 56.599 56.400 -0.091 0.000 0.851 298 E CB -0.225 29.430 29.700 -0.076 0.000 0.795 298 E HN 0.430 nan 8.360 nan 0.000 0.492 299 Q N 0.965 120.722 119.800 -0.071 0.000 2.079 299 Q HA -0.004 4.314 4.340 -0.036 0.000 0.200 299 Q C 2.140 178.108 176.000 -0.053 0.000 0.974 299 Q CA 1.773 57.542 55.803 -0.056 0.000 0.840 299 Q CB -0.197 28.510 28.738 -0.052 0.000 0.898 299 Q HN 0.446 nan 8.270 nan 0.000 0.430 300 A N 0.351 123.135 122.820 -0.060 0.000 2.016 300 A HA -0.050 4.249 4.320 -0.036 0.000 0.217 300 A C 1.450 179.003 177.584 -0.052 0.000 1.162 300 A CA 1.526 53.531 52.037 -0.053 0.000 0.662 300 A CB -0.161 18.805 19.000 -0.056 0.000 0.812 300 A HN 0.364 nan 8.150 nan 0.000 0.450 301 T N -3.921 110.598 114.554 -0.059 0.000 3.350 301 T HA 0.568 4.896 4.350 -0.036 0.000 0.246 301 T C 0.679 175.344 174.700 -0.058 0.000 1.284 301 T CA 0.310 62.375 62.100 -0.058 0.000 1.329 301 T CB 0.523 69.353 68.868 -0.064 0.000 1.033 301 T HN 0.257 nan 8.240 nan 0.000 0.632 302 G N 0.460 109.230 108.800 -0.051 0.000 2.714 302 G HA2 0.475 4.414 3.960 -0.036 0.000 0.204 302 G HA3 0.475 4.414 3.960 -0.036 0.000 0.204 302 G C -0.128 174.748 174.900 -0.040 0.000 1.197 302 G CA -0.166 44.906 45.100 -0.046 0.000 0.642 302 G HN 0.563 nan 8.290 nan 0.000 0.849 303 E N 0.000 120.178 120.200 -0.036 0.000 2.725 303 E HA 0.000 4.328 4.350 -0.036 0.000 0.291 303 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 303 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440