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 2awn_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASVQLQNVTK AWGEVVVSKD INLDIHEGEF VVFVGPSGCG KSTLLRMIAG DATA SEQUENCE LETITSGDLF IGEKRMNDTP PAERGVGMVF QSYALXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXEVIN QRVNQVAEVL XXXXXXXXXX XXXXXXXXXX XAIGRTLVAE DATA SEQUENCE PSVFLLDEPL SNLDAALRVQ MRIEISRLHK RLGRTMIYVT HDQVEAMTLA DATA SEQUENCE DKIVVLDAGR VAQVGKPLEL YHYPADRFVA GFIGSPKMNF LPVKVTATAI DATA SEQUENCE DQVQVELPMP NRQQVWLPVE SRDVQVGANM SLGIRPEHLL PSDIADVILE DATA SEQUENCE GEVQVVEQLG NETQIHIQIP SIRQNLVYRQ NDVVLVEEGA TFAIGLPPER DATA SEQUENCE CHLFREDGTA CRRLHKEPGV AS 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 0.000 177.633 177.584 0.082 0.000 1.274 2 A CA 0.000 52.076 52.037 0.065 0.000 0.836 2 A CB 0.000 19.035 19.000 0.058 0.000 0.831 3 S N 1.004 116.761 115.700 0.095 0.000 2.576 3 S HA 0.623 4.982 4.470 -0.185 0.000 0.276 3 S C 0.094 174.769 174.600 0.124 0.000 1.339 3 S CA -0.371 57.901 58.200 0.120 0.000 1.039 3 S CB 1.203 64.483 63.200 0.133 0.000 0.902 3 S HN 1.402 nan 8.310 nan 0.000 0.516 4 V N 2.841 122.831 119.914 0.127 0.000 2.628 4 V HA 0.616 4.625 4.120 -0.185 0.000 0.306 4 V C -0.215 175.966 176.094 0.146 0.000 1.045 4 V CA -0.600 61.782 62.300 0.136 0.000 0.905 4 V CB 1.584 33.477 31.823 0.116 0.000 0.997 4 V HN 1.011 nan 8.190 nan 0.000 0.436 5 Q N 3.074 122.978 119.800 0.173 0.000 2.315 5 Q HA 0.656 4.884 4.340 -0.185 0.000 0.273 5 Q C -2.348 173.756 176.000 0.174 0.000 1.053 5 Q CA -0.708 55.180 55.803 0.142 0.000 0.817 5 Q CB 2.189 30.967 28.738 0.067 0.000 1.326 5 Q HN 0.577 nan 8.270 nan 0.000 0.423 6 L N 2.913 124.205 121.223 0.114 0.000 2.333 6 L HA 0.457 4.686 4.340 -0.185 0.000 0.280 6 L C -0.836 176.075 176.870 0.068 0.000 1.004 6 L CA -0.005 54.900 54.840 0.107 0.000 0.820 6 L CB 1.985 44.086 42.059 0.069 0.000 1.247 6 L HN 0.639 nan 8.230 nan 0.000 0.416 7 Q N 3.002 122.856 119.800 0.091 0.000 2.413 7 Q HA 0.350 4.579 4.340 -0.185 0.000 0.258 7 Q C -0.326 175.700 176.000 0.043 0.000 1.037 7 Q CA -0.417 55.417 55.803 0.052 0.000 0.764 7 Q CB 0.659 29.437 28.738 0.066 0.000 1.217 7 Q HN 0.641 nan 8.270 nan 0.000 0.490 8 N N -0.464 118.246 118.700 0.016 0.000 2.721 8 N HA -0.187 4.441 4.740 -0.185 0.000 0.249 8 N C -0.634 174.878 175.510 0.004 0.000 1.072 8 N CA 0.197 53.250 53.050 0.005 0.000 0.710 8 N CB -0.988 37.503 38.487 0.007 0.000 0.993 8 N HN 0.250 nan 8.380 nan 0.000 0.547 9 V N 0.405 120.323 119.914 0.007 0.000 2.655 9 V HA 0.185 4.193 4.120 -0.185 0.000 0.300 9 V C 0.941 177.021 176.094 -0.023 0.000 1.044 9 V CA 0.542 62.841 62.300 -0.001 0.000 1.095 9 V CB 1.296 33.124 31.823 0.009 0.000 0.952 9 V HN 0.264 nan 8.190 nan 0.000 0.485 10 T N 4.916 119.449 114.554 -0.035 0.000 2.912 10 T HA 0.598 4.837 4.350 -0.185 0.000 0.299 10 T C -0.802 173.852 174.700 -0.077 0.000 1.052 10 T CA -0.877 61.193 62.100 -0.049 0.000 0.996 10 T CB 2.015 70.856 68.868 -0.046 0.000 1.070 10 T HN 0.612 nan 8.240 nan 0.000 0.465 11 K N 1.186 121.533 120.400 -0.088 0.000 2.427 11 K HA 0.855 5.064 4.320 -0.185 0.000 0.252 11 K C -1.771 174.726 176.600 -0.172 0.000 0.931 11 K CA -0.624 55.566 56.287 -0.162 0.000 0.793 11 K CB 1.797 34.222 32.500 -0.126 0.000 1.211 11 K HN 0.851 nan 8.250 nan 0.000 0.426 12 A N 3.308 125.945 122.820 -0.305 0.000 2.488 12 A HA 0.610 4.819 4.320 -0.185 0.000 0.298 12 A C -2.009 175.384 177.584 -0.319 0.000 1.044 12 A CA -0.767 51.151 52.037 -0.198 0.000 0.693 12 A CB 0.643 19.584 19.000 -0.098 0.000 1.272 12 A HN 0.685 nan 8.150 nan 0.000 0.402 13 W N 2.939 124.235 121.300 -0.007 0.000 2.286 13 W HA 0.531 5.079 4.660 -0.186 0.000 0.296 13 W C 0.952 177.468 176.519 -0.006 0.000 0.911 13 W CA 0.675 58.017 57.345 -0.005 0.000 1.761 13 W CB 1.187 30.645 29.460 -0.004 0.000 1.820 13 W HN 1.715 nan 8.180 nan 0.000 0.403 14 G N 1.334 110.214 108.800 0.133 0.000 2.650 14 G HA2 -0.312 3.537 3.960 -0.185 0.000 0.264 14 G HA3 -0.312 3.537 3.960 -0.185 0.000 0.264 14 G C 0.889 175.824 174.900 0.059 0.000 1.263 14 G CA 0.405 45.558 45.100 0.088 0.000 0.960 14 G HN 0.268 nan 8.290 nan 0.000 0.548 15 E N 0.289 120.525 120.200 0.059 0.000 2.472 15 E HA 0.284 4.523 4.350 -0.185 0.000 0.196 15 E C 0.849 177.477 176.600 0.047 0.000 1.033 15 E CA 0.426 56.849 56.400 0.039 0.000 0.886 15 E CB 0.742 30.458 29.700 0.028 0.000 0.944 15 E HN 0.394 nan 8.360 nan 0.000 0.492 16 V N 2.397 122.361 119.914 0.082 0.000 2.368 16 V HA 0.123 4.131 4.120 -0.185 0.000 0.266 16 V C 0.175 176.337 176.094 0.112 0.000 1.045 16 V CA -0.478 61.879 62.300 0.095 0.000 0.899 16 V CB 1.479 33.373 31.823 0.119 0.000 1.006 16 V HN -0.170 nan 8.190 nan 0.000 0.470 17 V N 6.683 126.634 119.914 0.062 0.000 2.348 17 V HA 0.134 4.143 4.120 -0.185 0.000 0.270 17 V C 0.962 177.087 176.094 0.051 0.000 1.037 17 V CA 0.087 62.410 62.300 0.039 0.000 0.872 17 V CB 1.422 33.246 31.823 0.002 0.000 1.002 17 V HN 0.811 nan 8.190 nan 0.000 0.464 18 V N 1.935 121.904 119.914 0.090 0.000 3.052 18 V HA 0.235 4.244 4.120 -0.185 0.000 0.254 18 V C 0.776 176.888 176.094 0.029 0.000 1.100 18 V CA 0.659 63.014 62.300 0.091 0.000 1.112 18 V CB 0.365 32.307 31.823 0.198 0.000 0.738 18 V HN 0.637 nan 8.190 nan 0.000 0.469 19 S N 1.130 116.832 115.700 0.004 0.000 2.659 19 S HA 0.558 4.917 4.470 -0.185 0.000 0.312 19 S C -0.636 173.940 174.600 -0.040 0.000 1.114 19 S CA -0.665 57.517 58.200 -0.029 0.000 1.063 19 S CB 1.326 64.508 63.200 -0.030 0.000 0.996 19 S HN 0.530 nan 8.310 nan 0.000 0.478 20 K N 2.010 122.379 120.400 -0.051 0.000 2.334 20 K HA 0.277 4.486 4.320 -0.185 0.000 0.265 20 K C -0.895 175.676 176.600 -0.048 0.000 1.039 20 K CA -0.585 55.673 56.287 -0.048 0.000 0.920 20 K CB 0.607 33.075 32.500 -0.053 0.000 1.160 20 K HN 0.567 nan 8.250 nan 0.000 0.451 21 D N 2.177 122.554 120.400 -0.038 0.000 2.720 21 D HA -0.199 4.329 4.640 -0.185 0.000 0.229 21 D C -0.707 175.571 176.300 -0.036 0.000 1.198 21 D CA 0.596 54.577 54.000 -0.032 0.000 0.639 21 D CB -0.853 39.930 40.800 -0.027 0.000 1.003 21 D HN 0.485 nan 8.370 nan 0.000 0.411 22 I N 0.938 121.482 120.570 -0.044 0.000 2.517 22 I HA 0.042 4.101 4.170 -0.185 0.000 0.285 22 I C 0.652 176.750 176.117 -0.032 0.000 1.106 22 I CA 0.211 61.478 61.300 -0.056 0.000 1.402 22 I CB 0.454 38.408 38.000 -0.078 0.000 1.399 22 I HN 0.111 nan 8.210 nan 0.000 0.535 23 N N 7.562 126.244 118.700 -0.031 0.000 2.524 23 N HA 0.484 5.113 4.740 -0.185 0.000 0.261 23 N C -1.314 174.190 175.510 -0.011 0.000 0.998 23 N CA -0.517 52.525 53.050 -0.013 0.000 0.915 23 N CB 2.129 40.609 38.487 -0.011 0.000 1.187 23 N HN 0.253 nan 8.380 nan 0.000 0.507 24 L N 1.769 122.996 121.223 0.008 0.000 2.410 24 L HA 0.346 4.575 4.340 -0.185 0.000 0.270 24 L C -0.476 176.420 176.870 0.044 0.000 0.983 24 L CA -0.619 54.236 54.840 0.025 0.000 0.822 24 L CB 1.921 44.004 42.059 0.039 0.000 1.285 24 L HN 0.324 nan 8.230 nan 0.000 0.409 25 D N 3.956 124.377 120.400 0.035 0.000 2.460 25 D HA 0.408 4.937 4.640 -0.185 0.000 0.232 25 D C -0.752 175.552 176.300 0.006 0.000 1.079 25 D CA -0.073 53.958 54.000 0.051 0.000 0.864 25 D CB 0.500 41.346 40.800 0.076 0.000 1.048 25 D HN 0.340 nan 8.370 nan 0.000 0.523 26 I N 4.353 124.964 120.570 0.069 0.000 2.306 26 I HA 0.207 4.265 4.170 -0.185 0.000 0.288 26 I C 0.631 176.834 176.117 0.143 0.000 1.036 26 I CA -0.666 60.661 61.300 0.046 0.000 1.221 26 I CB 0.663 38.716 38.000 0.089 0.000 1.385 26 I HN 0.305 nan 8.210 nan 0.000 0.472 27 H N 4.319 123.432 119.070 0.072 0.000 2.771 27 H HA 0.090 4.535 4.556 -0.185 0.000 0.364 27 H C 0.250 175.620 175.328 0.071 0.000 1.133 27 H CA -0.602 55.485 56.048 0.065 0.000 1.423 27 H CB 0.914 30.714 29.762 0.063 0.000 1.425 27 H HN 0.555 nan 8.280 nan 0.000 0.606 28 E N 1.117 121.432 120.200 0.192 0.000 2.414 28 E HA 0.045 4.283 4.350 -0.185 0.000 0.263 28 E C 0.609 177.289 176.600 0.134 0.000 1.000 28 E CA 0.549 57.026 56.400 0.129 0.000 0.914 28 E CB 0.235 29.988 29.700 0.087 0.000 0.948 28 E HN 0.942 nan 8.360 nan 0.000 0.444 29 G N 3.651 112.529 108.800 0.129 0.000 2.147 29 G HA2 -0.317 3.531 3.960 -0.185 0.000 0.244 29 G HA3 -0.317 3.531 3.960 -0.185 0.000 0.244 29 G C 0.007 175.064 174.900 0.262 0.000 1.005 29 G CA 0.555 45.751 45.100 0.161 0.000 0.713 29 G HN 0.608 nan 8.290 nan 0.000 0.515 30 E N -0.763 119.562 120.200 0.210 0.000 2.204 30 E HA 0.602 4.840 4.350 -0.185 0.000 0.276 30 E C -0.784 175.875 176.600 0.098 0.000 0.974 30 E CA -1.175 55.341 56.400 0.194 0.000 0.815 30 E CB 0.563 30.338 29.700 0.125 0.000 1.119 30 E HN 0.062 nan 8.360 nan 0.000 0.393 31 F N 5.268 125.137 119.950 -0.135 0.000 2.335 31 F HA 0.265 4.682 4.527 -0.183 0.000 0.365 31 F C -0.994 174.708 175.800 -0.163 0.000 1.122 31 F CA -0.668 57.129 58.000 -0.339 0.000 1.151 31 F CB 0.429 39.028 39.000 -0.668 0.000 1.282 31 F HN 0.108 nan 8.300 nan 0.000 0.513 32 V N 6.413 126.423 119.914 0.160 0.000 2.435 32 V HA 0.509 4.518 4.120 -0.185 0.000 0.290 32 V C -0.426 175.745 176.094 0.129 0.000 1.030 32 V CA -0.852 61.530 62.300 0.137 0.000 0.881 32 V CB 1.602 33.459 31.823 0.058 0.000 0.983 32 V HN 0.375 nan 8.190 nan 0.000 0.445 33 V N 4.999 125.016 119.914 0.171 0.000 2.487 33 V HA 0.475 4.484 4.120 -0.185 0.000 0.298 33 V C -0.498 175.791 176.094 0.325 0.000 1.028 33 V CA -0.475 61.932 62.300 0.179 0.000 0.860 33 V CB 1.735 33.635 31.823 0.128 0.000 0.991 33 V HN 0.696 nan 8.190 nan 0.000 0.427 34 F N 4.706 124.729 119.950 0.122 0.000 2.404 34 F HA 0.577 4.993 4.527 -0.187 0.000 0.358 34 F C 0.266 176.122 175.800 0.095 0.000 1.120 34 F CA -0.949 57.099 58.000 0.079 0.000 1.144 34 F CB 1.578 40.607 39.000 0.048 0.000 1.133 34 F HN 0.342 nan 8.300 nan 0.000 0.495 35 V N 1.132 121.202 119.914 0.259 0.000 2.815 35 V HA 1.064 5.073 4.120 -0.185 0.000 0.314 35 V C -0.061 176.047 176.094 0.024 0.000 1.064 35 V CA -0.789 61.638 62.300 0.211 0.000 0.952 35 V CB 1.307 33.322 31.823 0.321 0.000 1.020 35 V HN 0.937 nan 8.190 nan 0.000 0.439 36 G N 1.725 110.530 108.800 0.009 0.000 2.340 36 G HA2 0.488 4.337 3.960 -0.185 0.000 0.300 36 G HA3 0.488 4.337 3.960 -0.185 0.000 0.300 36 G C -3.558 171.407 174.900 0.108 0.000 1.488 36 G CA -0.591 44.380 45.100 -0.215 0.000 0.878 36 G HN 0.690 nan 8.290 nan 0.000 0.618 37 P HA 0.298 nan 4.420 nan 0.000 0.272 37 P C 0.384 177.775 177.300 0.152 0.000 1.230 37 P CA 0.032 63.274 63.100 0.238 0.000 0.788 37 P CB 0.880 32.723 31.700 0.239 0.000 0.949 38 S N 0.400 116.178 115.700 0.130 0.000 2.558 38 S HA 0.299 4.658 4.470 -0.185 0.000 0.293 38 S C 1.543 176.179 174.600 0.058 0.000 1.292 38 S CA 1.310 59.564 58.200 0.090 0.000 1.063 38 S CB -0.687 62.541 63.200 0.048 0.000 0.831 38 S HN 0.920 nan 8.310 nan 0.000 0.499 39 G N 0.739 109.566 108.800 0.046 0.000 2.175 39 G HA2 -0.315 3.534 3.960 -0.185 0.000 0.244 39 G HA3 -0.315 3.534 3.960 -0.185 0.000 0.244 39 G C 0.965 175.875 174.900 0.017 0.000 0.982 39 G CA 0.222 45.337 45.100 0.024 0.000 0.641 39 G HN 1.223 nan 8.290 nan 0.000 0.527 40 C N -0.117 119.195 119.300 0.021 0.000 2.562 40 C HA 0.600 4.949 4.460 -0.185 0.000 0.266 40 C C 2.243 177.225 174.990 -0.013 0.000 1.382 40 C CA 0.892 59.902 59.018 -0.014 0.000 1.742 40 C CB -0.777 26.946 27.740 -0.029 0.000 1.812 40 C HN 2.367 nan 8.230 nan 0.000 0.559 41 G N 0.674 109.487 108.800 0.021 0.000 2.168 41 G HA2 -0.207 3.642 3.960 -0.185 0.000 0.197 41 G HA3 -0.207 3.642 3.960 -0.185 0.000 0.197 41 G C 0.773 175.703 174.900 0.051 0.000 0.997 41 G CA 0.323 45.442 45.100 0.033 0.000 0.658 41 G HN 0.536 nan 8.290 nan 0.000 0.513 42 K N 0.644 121.090 120.400 0.077 0.000 2.009 42 K HA -0.020 4.189 4.320 -0.185 0.000 0.210 42 K C 2.653 179.344 176.600 0.151 0.000 1.049 42 K CA 1.785 58.163 56.287 0.152 0.000 0.929 42 K CB -0.280 32.315 32.500 0.159 0.000 0.714 42 K HN 0.276 nan 8.250 nan 0.000 0.440 43 S N 0.239 115.995 115.700 0.094 0.000 2.383 43 S HA -0.115 4.244 4.470 -0.185 0.000 0.227 43 S C 1.986 176.646 174.600 0.099 0.000 1.026 43 S CA 1.528 59.771 58.200 0.071 0.000 0.981 43 S CB -0.284 62.951 63.200 0.059 0.000 0.818 43 S HN 0.342 nan 8.310 nan 0.000 0.472 44 T N 2.937 117.561 114.554 0.117 0.000 2.708 44 T HA -0.006 4.233 4.350 -0.185 0.000 0.266 44 T C 1.736 176.512 174.700 0.127 0.000 1.037 44 T CA 0.990 63.180 62.100 0.149 0.000 1.146 44 T CB -0.439 68.537 68.868 0.181 0.000 0.865 44 T HN 0.242 nan 8.240 nan 0.000 0.435 45 L N 0.422 121.717 121.223 0.120 0.000 1.970 45 L HA -0.114 4.114 4.340 -0.185 0.000 0.212 45 L C 2.594 179.566 176.870 0.170 0.000 1.071 45 L CA 1.385 56.308 54.840 0.137 0.000 0.751 45 L CB -0.686 41.465 42.059 0.153 0.000 0.889 45 L HN 0.263 nan 8.230 nan 0.000 0.432 46 L N -0.517 120.812 121.223 0.176 0.000 2.021 46 L HA -0.288 3.940 4.340 -0.185 0.000 0.215 46 L C 2.835 179.741 176.870 0.059 0.000 1.074 46 L CA 1.578 56.465 54.840 0.079 0.000 0.760 46 L CB -0.479 41.563 42.059 -0.028 0.000 0.889 46 L HN 0.270 nan 8.230 nan 0.000 0.433 47 R N -0.946 119.601 120.500 0.077 0.000 2.148 47 R HA -0.104 4.125 4.340 -0.185 0.000 0.227 47 R C 2.249 178.597 176.300 0.080 0.000 1.103 47 R CA 1.099 57.252 56.100 0.087 0.000 0.983 47 R CB -0.174 30.197 30.300 0.118 0.000 0.874 47 R HN 0.404 nan 8.270 nan 0.000 0.451 48 M N -0.093 119.554 119.600 0.079 0.000 2.193 48 M HA -0.069 4.300 4.480 -0.185 0.000 0.265 48 M C 2.115 178.446 176.300 0.052 0.000 1.071 48 M CA 1.487 56.819 55.300 0.055 0.000 1.140 48 M CB -0.123 32.503 32.600 0.043 0.000 1.369 48 M HN 0.097 nan 8.290 nan 0.000 0.423 49 I N 0.359 120.970 120.570 0.069 0.000 2.226 49 I HA -0.236 3.822 4.170 -0.185 0.000 0.245 49 I C 2.528 178.674 176.117 0.049 0.000 1.100 49 I CA 1.327 62.667 61.300 0.066 0.000 1.374 49 I CB -0.471 37.579 38.000 0.082 0.000 1.057 49 I HN 0.230 nan 8.210 nan 0.000 0.413 50 A N -0.008 122.840 122.820 0.047 0.000 2.167 50 A HA 0.219 4.428 4.320 -0.185 0.000 0.214 50 A C 1.974 179.585 177.584 0.045 0.000 1.151 50 A CA 0.997 53.061 52.037 0.045 0.000 0.735 50 A CB -0.588 18.441 19.000 0.048 0.000 0.802 50 A HN 0.606 nan 8.150 nan 0.000 0.467 51 G N -1.145 107.680 108.800 0.042 0.000 2.176 51 G HA2 -0.261 3.588 3.960 -0.185 0.000 0.253 51 G HA3 -0.261 3.588 3.960 -0.185 0.000 0.253 51 G C 0.760 175.686 174.900 0.044 0.000 0.979 51 G CA 0.392 45.513 45.100 0.034 0.000 0.641 51 G HN 0.510 nan 8.290 nan 0.000 0.530 52 L N -0.275 120.985 121.223 0.062 0.000 2.551 52 L HA 0.279 4.508 4.340 -0.185 0.000 0.228 52 L C 0.823 177.747 176.870 0.089 0.000 1.153 52 L CA 0.710 55.596 54.840 0.075 0.000 0.851 52 L CB -0.193 41.922 42.059 0.093 0.000 0.959 52 L HN 0.211 nan 8.230 nan 0.000 0.451 53 E N -0.124 120.123 120.200 0.079 0.000 2.408 53 E HA 0.342 4.581 4.350 -0.185 0.000 0.275 53 E C -0.604 176.003 176.600 0.011 0.000 0.935 53 E CA -0.345 56.104 56.400 0.082 0.000 0.775 53 E CB 2.233 32.015 29.700 0.136 0.000 1.277 53 E HN -0.077 nan 8.360 nan 0.000 0.455 54 T N -1.473 113.050 114.554 -0.053 0.000 2.907 54 T HA 0.638 4.877 4.350 -0.185 0.000 0.284 54 T C 0.652 175.278 174.700 -0.123 0.000 1.004 54 T CA -0.660 61.390 62.100 -0.084 0.000 1.063 54 T CB 0.532 69.340 68.868 -0.099 0.000 0.992 54 T HN 0.305 nan 8.240 nan 0.000 0.483 55 I N 3.010 123.528 120.570 -0.087 0.000 2.396 55 I HA 0.127 4.186 4.170 -0.185 0.000 0.289 55 I C 1.489 177.543 176.117 -0.105 0.000 1.056 55 I CA -0.423 60.826 61.300 -0.084 0.000 1.365 55 I CB 1.197 39.171 38.000 -0.044 0.000 1.407 55 I HN 0.853 nan 8.210 nan 0.000 0.509 56 T N 2.893 117.368 114.554 -0.131 0.000 2.904 56 T HA -0.050 4.188 4.350 -0.185 0.000 0.267 56 T C 0.605 175.257 174.700 -0.079 0.000 1.059 56 T CA 0.886 62.909 62.100 -0.128 0.000 1.137 56 T CB -0.030 68.744 68.868 -0.157 0.000 0.879 56 T HN 0.711 nan 8.240 nan 0.000 0.467 57 S N -0.923 114.741 115.700 -0.060 0.000 2.565 57 S HA 0.555 4.914 4.470 -0.185 0.000 0.274 57 S C -0.493 174.096 174.600 -0.017 0.000 1.144 57 S CA 0.123 58.302 58.200 -0.035 0.000 0.849 57 S CB 1.314 64.494 63.200 -0.033 0.000 1.103 57 S HN 1.086 nan 8.310 nan 0.000 0.455 58 G N 2.072 110.873 108.800 0.002 0.000 2.603 58 G HA2 0.138 3.987 3.960 -0.185 0.000 0.686 58 G HA3 0.138 3.987 3.960 -0.185 0.000 0.686 58 G C -1.937 172.994 174.900 0.052 0.000 1.286 58 G CA -0.295 44.823 45.100 0.029 0.000 0.871 58 G HN 0.920 nan 8.290 nan 0.000 0.568 59 D N -0.286 120.183 120.400 0.115 0.000 2.498 59 D HA 0.503 5.032 4.640 -0.185 0.000 0.247 59 D C -0.635 175.809 176.300 0.240 0.000 1.070 59 D CA -0.484 53.615 54.000 0.165 0.000 0.842 59 D CB 2.565 43.560 40.800 0.326 0.000 1.361 59 D HN 0.503 nan 8.370 nan 0.000 0.484 60 L N 2.139 123.424 121.223 0.104 0.000 2.287 60 L HA 0.468 4.697 4.340 -0.185 0.000 0.287 60 L C -1.681 175.226 176.870 0.060 0.000 1.022 60 L CA -0.353 54.568 54.840 0.134 0.000 0.814 60 L CB 0.467 42.555 42.059 0.047 0.000 1.217 60 L HN 0.149 nan 8.230 nan 0.000 0.420 61 F N 6.342 126.311 119.950 0.032 0.000 2.347 61 F HA 0.441 4.857 4.527 -0.185 0.000 0.366 61 F C -0.117 175.707 175.800 0.040 0.000 1.107 61 F CA -0.609 57.411 58.000 0.033 0.000 1.058 61 F CB 1.037 40.058 39.000 0.034 0.000 1.236 61 F HN 0.249 nan 8.300 nan 0.000 0.456 62 I N 3.820 124.469 120.570 0.131 0.000 2.241 62 I HA 0.454 4.513 4.170 -0.185 0.000 0.294 62 I C 0.894 177.078 176.117 0.112 0.000 1.145 62 I CA 0.243 61.606 61.300 0.105 0.000 1.261 62 I CB -0.116 37.919 38.000 0.058 0.000 1.475 62 I HN 0.822 nan 8.210 nan 0.000 0.533 63 G N 4.506 113.394 108.800 0.147 0.000 3.127 63 G HA2 -0.246 3.603 3.960 -0.185 0.000 0.280 63 G HA3 -0.246 3.603 3.960 -0.185 0.000 0.280 63 G C 0.249 175.263 174.900 0.190 0.000 1.491 63 G CA -0.094 45.086 45.100 0.133 0.000 1.029 63 G HN 0.509 nan 8.290 nan 0.000 0.582 64 E N 1.247 121.548 120.200 0.169 0.000 2.325 64 E HA 0.584 4.823 4.350 -0.185 0.000 0.248 64 E C -0.451 176.226 176.600 0.128 0.000 0.912 64 E CA -0.348 56.175 56.400 0.205 0.000 0.782 64 E CB 0.753 30.532 29.700 0.131 0.000 1.264 64 E HN 0.683 nan 8.360 nan 0.000 0.417 65 K N 2.607 123.069 120.400 0.102 0.000 3.663 65 K HA 0.106 4.315 4.320 -0.185 0.000 0.413 65 K C -1.872 174.462 176.600 -0.443 0.000 1.089 65 K CA -0.710 55.517 56.287 -0.100 0.000 0.860 65 K CB 0.948 33.415 32.500 -0.055 0.000 1.492 65 K HN 0.390 nan 8.250 nan 0.000 0.517 66 R N 2.687 122.946 120.500 -0.402 0.000 2.422 66 R HA 0.323 4.552 4.340 -0.185 0.000 0.307 66 R C 0.335 176.487 176.300 -0.246 0.000 1.004 66 R CA -0.469 55.329 56.100 -0.504 0.000 0.882 66 R CB 0.649 30.682 30.300 -0.445 0.000 1.164 66 R HN 0.546 nan 8.270 nan 0.000 0.489 67 M N 2.355 121.839 119.600 -0.193 0.000 2.556 67 M HA 0.019 4.388 4.480 -0.185 0.000 0.245 67 M C 0.668 176.923 176.300 -0.074 0.000 1.128 67 M CA 0.464 55.706 55.300 -0.096 0.000 1.069 67 M CB -0.463 32.106 32.600 -0.051 0.000 1.469 67 M HN 0.550 nan 8.290 nan 0.000 0.494 68 N N 1.746 120.390 118.700 -0.094 0.000 2.089 68 N HA -0.179 4.449 4.740 -0.185 0.000 0.198 68 N C 0.223 175.703 175.510 -0.050 0.000 1.017 68 N CA 1.375 54.387 53.050 -0.064 0.000 0.880 68 N CB -0.110 38.334 38.487 -0.071 0.000 1.042 68 N HN 0.324 nan 8.380 nan 0.000 0.446 69 D N -0.224 120.143 120.400 -0.055 0.000 2.863 69 D HA 0.220 4.749 4.640 -0.185 0.000 0.323 69 D C -0.683 175.597 176.300 -0.034 0.000 1.286 69 D CA 0.129 54.105 54.000 -0.040 0.000 0.921 69 D CB 0.448 41.224 40.800 -0.039 0.000 1.024 69 D HN 0.011 nan 8.370 nan 0.000 0.505 70 T N 1.880 116.417 114.554 -0.028 0.000 2.921 70 T HA 0.338 4.577 4.350 -0.185 0.000 0.297 70 T C -2.548 172.147 174.700 -0.008 0.000 1.013 70 T CA -1.237 60.851 62.100 -0.020 0.000 0.990 70 T CB 2.892 71.745 68.868 -0.025 0.000 1.023 70 T HN -0.007 nan 8.240 nan 0.000 0.447 71 P HA 0.146 nan 4.420 nan 0.000 0.267 71 P C -2.248 175.060 177.300 0.012 0.000 1.200 71 P CA -1.062 62.042 63.100 0.006 0.000 0.772 71 P CB 0.490 32.194 31.700 0.006 0.000 0.855 72 P HA -0.185 nan 4.420 nan 0.000 0.216 72 P C 1.223 178.541 177.300 0.029 0.000 1.157 72 P CA 2.127 65.245 63.100 0.029 0.000 0.880 72 P CB -0.486 31.235 31.700 0.037 0.000 0.791 73 A N -0.764 122.072 122.820 0.026 0.000 2.215 73 A HA -0.097 4.112 4.320 -0.185 0.000 0.208 73 A C 1.247 178.843 177.584 0.020 0.000 1.296 73 A CA 1.036 53.088 52.037 0.025 0.000 0.918 73 A CB -1.131 17.883 19.000 0.022 0.000 0.806 73 A HN 0.266 nan 8.150 nan 0.000 0.490 74 E N -1.767 118.444 120.200 0.018 0.000 2.712 74 E HA 0.076 4.315 4.350 -0.185 0.000 0.221 74 E C 1.346 177.954 176.600 0.013 0.000 0.943 74 E CA -0.219 56.189 56.400 0.013 0.000 1.259 74 E CB 0.403 30.107 29.700 0.007 0.000 1.167 74 E HN 0.523 nan 8.360 nan 0.000 0.569 75 R N 0.546 121.057 120.500 0.018 0.000 2.200 75 R HA 0.094 4.322 4.340 -0.185 0.000 0.208 75 R C 0.953 177.269 176.300 0.027 0.000 1.033 75 R CA 0.736 56.848 56.100 0.019 0.000 1.000 75 R CB 0.301 30.615 30.300 0.022 0.000 0.906 75 R HN 0.139 nan 8.270 nan 0.000 0.462 76 G N 1.806 110.625 108.800 0.031 0.000 2.289 76 G HA2 -0.220 3.629 3.960 -0.185 0.000 0.280 76 G HA3 -0.220 3.629 3.960 -0.185 0.000 0.280 76 G C -0.127 174.801 174.900 0.048 0.000 1.089 76 G CA 0.284 45.405 45.100 0.036 0.000 0.939 76 G HN 0.275 nan 8.290 nan 0.000 0.499 77 V N -1.804 118.144 119.914 0.057 0.000 2.525 77 V HA 0.943 4.952 4.120 -0.185 0.000 0.299 77 V C 0.550 176.702 176.094 0.097 0.000 1.034 77 V CA -0.299 62.045 62.300 0.074 0.000 0.863 77 V CB 1.676 33.534 31.823 0.057 0.000 0.999 77 V HN 1.329 nan 8.190 nan 0.000 0.423 78 G N 4.983 113.873 108.800 0.149 0.000 2.367 78 G HA2 0.672 4.520 3.960 -0.185 0.000 0.314 78 G HA3 0.672 4.520 3.960 -0.185 0.000 0.314 78 G C -0.652 174.377 174.900 0.214 0.000 1.130 78 G CA -0.824 44.395 45.100 0.198 0.000 0.864 78 G HN 0.686 nan 8.290 nan 0.000 0.486 79 M N 0.522 120.223 119.600 0.168 0.000 2.777 79 M HA 0.650 5.019 4.480 -0.185 0.000 0.307 79 M C -0.430 175.944 176.300 0.124 0.000 1.228 79 M CA -0.945 54.381 55.300 0.043 0.000 0.871 79 M CB 2.455 35.078 32.600 0.037 0.000 1.721 79 M HN 0.489 nan 8.290 nan 0.000 0.487 80 V N -1.384 118.467 119.914 -0.104 0.000 2.969 80 V HA 0.637 4.645 4.120 -0.185 0.000 0.304 80 V C -1.733 174.201 176.094 -0.267 0.000 1.192 80 V CA -0.807 61.500 62.300 0.013 0.000 0.962 80 V CB 1.777 33.676 31.823 0.126 0.000 1.045 80 V HN 0.835 nan 8.190 nan 0.000 0.428 81 F N 0.350 120.091 119.950 -0.349 0.000 3.124 81 F HA 0.635 5.051 4.527 -0.185 0.000 0.280 81 F C 0.479 176.080 175.800 -0.332 0.000 1.519 81 F CA -0.811 57.012 58.000 -0.296 0.000 0.994 81 F CB 0.347 39.210 39.000 -0.228 0.000 1.823 81 F HN 0.505 nan 8.300 nan 0.000 0.390 82 Q N 1.480 121.284 119.800 0.006 0.000 2.294 82 Q HA 0.319 4.548 4.340 -0.185 0.000 0.257 82 Q C 0.068 175.998 176.000 -0.117 0.000 0.955 82 Q CA 0.187 55.959 55.803 -0.051 0.000 0.936 82 Q CB 1.161 29.900 28.738 0.002 0.000 1.188 82 Q HN 0.735 nan 8.270 nan 0.000 0.420 83 S N 2.942 118.597 115.700 -0.076 0.000 3.678 83 S HA -0.242 4.116 4.470 -0.185 0.000 0.657 83 S C -1.227 173.267 174.600 -0.178 0.000 2.117 83 S CA 0.524 58.741 58.200 0.028 0.000 2.262 83 S CB -0.340 62.885 63.200 0.043 0.000 0.326 83 S HN 0.566 nan 8.310 nan 0.000 1.652 84 Y N -0.928 119.401 120.300 0.048 0.000 2.609 84 Y HA 0.657 5.096 4.550 -0.186 0.000 0.342 84 Y C 0.477 176.392 175.900 0.025 0.000 1.058 84 Y CA -0.311 57.816 58.100 0.045 0.000 1.055 84 Y CB 1.706 40.201 38.460 0.058 0.000 1.292 84 Y HN 0.923 nan 8.280 nan 0.000 0.476 85 A N 2.513 125.440 122.820 0.179 0.000 3.260 85 A HA 0.440 4.649 4.320 -0.185 0.000 0.268 85 A C -0.083 177.560 177.584 0.099 0.000 1.491 85 A CA -0.292 51.802 52.037 0.095 0.000 1.181 85 A CB -1.404 17.624 19.000 0.047 0.000 1.137 85 A HN 0.679 nan 8.150 nan 0.000 0.642 109 V N 1.504 121.414 119.914 -0.006 0.000 2.575 109 V HA 0.027 4.036 4.120 -0.185 0.000 0.242 109 V C 2.133 178.221 176.094 -0.009 0.000 1.045 109 V CA 1.007 63.303 62.300 -0.008 0.000 1.065 109 V CB -0.111 31.708 31.823 -0.007 0.000 0.717 109 V HN 0.181 nan 8.190 nan 0.000 0.467 110 I N 1.172 121.737 120.570 -0.008 0.000 2.567 110 I HA -0.196 3.862 4.170 -0.185 0.000 0.257 110 I C 2.345 178.455 176.117 -0.011 0.000 1.184 110 I CA 1.328 62.623 61.300 -0.009 0.000 1.451 110 I CB -0.301 37.695 38.000 -0.007 0.000 1.089 110 I HN 0.364 nan 8.210 nan 0.000 0.441 111 N N 0.190 118.884 118.700 -0.010 0.000 2.402 111 N HA -0.136 4.493 4.740 -0.185 0.000 0.174 111 N C 1.834 177.337 175.510 -0.012 0.000 1.027 111 N CA 0.726 53.770 53.050 -0.010 0.000 0.891 111 N CB 0.169 38.652 38.487 -0.008 0.000 1.016 111 N HN 0.291 nan 8.380 nan 0.000 0.439 112 Q N 1.205 120.998 119.800 -0.012 0.000 2.137 112 Q HA -0.019 4.210 4.340 -0.185 0.000 0.198 112 Q C 1.958 177.949 176.000 -0.016 0.000 0.960 112 Q CA 0.806 56.601 55.803 -0.012 0.000 0.847 112 Q CB 0.002 28.733 28.738 -0.011 0.000 0.915 112 Q HN 0.339 nan 8.270 nan 0.000 0.448 113 R N -0.413 120.077 120.500 -0.018 0.000 2.090 113 R HA -0.037 4.192 4.340 -0.185 0.000 0.228 113 R C 2.210 178.494 176.300 -0.027 0.000 1.110 113 R CA 0.947 57.033 56.100 -0.023 0.000 0.973 113 R CB 0.125 30.411 30.300 -0.024 0.000 0.869 113 R HN 0.074 nan 8.270 nan 0.000 0.440 114 V N 1.549 121.448 119.914 -0.024 0.000 2.307 114 V HA -0.209 3.800 4.120 -0.185 0.000 0.245 114 V C 2.059 178.138 176.094 -0.024 0.000 1.045 114 V CA 1.702 63.986 62.300 -0.026 0.000 1.024 114 V CB -0.592 31.218 31.823 -0.022 0.000 0.651 114 V HN 0.434 nan 8.190 nan 0.000 0.449 115 N N -0.345 118.343 118.700 -0.019 0.000 2.453 115 N HA -0.175 4.453 4.740 -0.185 0.000 0.183 115 N C 1.847 177.345 175.510 -0.019 0.000 1.041 115 N CA 1.164 54.204 53.050 -0.017 0.000 0.900 115 N CB 0.122 38.600 38.487 -0.013 0.000 0.961 115 N HN 0.558 nan 8.380 nan 0.000 0.443 116 Q N 0.071 119.858 119.800 -0.022 0.000 2.134 116 Q HA 0.092 4.321 4.340 -0.185 0.000 0.195 116 Q C 1.812 177.795 176.000 -0.029 0.000 0.958 116 Q CA 1.001 56.790 55.803 -0.023 0.000 0.840 116 Q CB -0.199 28.524 28.738 -0.024 0.000 0.918 116 Q HN 0.023 nan 8.270 nan 0.000 0.467 117 V N 1.121 121.013 119.914 -0.036 0.000 2.809 117 V HA -0.078 3.931 4.120 -0.185 0.000 0.256 117 V C 2.019 178.090 176.094 -0.038 0.000 1.080 117 V CA 1.386 63.659 62.300 -0.046 0.000 1.102 117 V CB -0.865 30.922 31.823 -0.061 0.000 0.705 117 V HN 0.466 nan 8.190 nan 0.000 0.475 118 A N -0.159 122.642 122.820 -0.031 0.000 2.167 118 A HA 0.048 4.256 4.320 -0.185 0.000 0.214 118 A C 2.163 179.736 177.584 -0.018 0.000 1.151 118 A CA 1.430 53.452 52.037 -0.025 0.000 0.735 118 A CB -0.324 18.663 19.000 -0.022 0.000 0.802 118 A HN 0.604 nan 8.150 nan 0.000 0.467 119 E N -0.248 119.941 120.200 -0.018 0.000 2.030 119 E HA 0.027 4.266 4.350 -0.185 0.000 0.189 119 E C 2.154 178.747 176.600 -0.011 0.000 0.974 119 E CA 1.460 57.852 56.400 -0.013 0.000 0.807 119 E CB -1.539 28.152 29.700 -0.014 0.000 0.771 119 E HN 1.019 nan 8.360 nan 0.000 0.451 120 V N 0.134 120.039 119.914 -0.015 0.000 2.453 120 V HA -0.088 3.921 4.120 -0.185 0.000 0.252 120 V C 1.843 177.937 176.094 -0.001 0.000 1.068 120 V CA 1.087 63.381 62.300 -0.010 0.000 1.070 120 V CB -1.115 30.697 31.823 -0.019 0.000 0.664 120 V HN 0.448 nan 8.190 nan 0.000 0.461 144 I N 0.759 120.952 120.570 -0.628 0.000 2.236 144 I HA -0.285 3.773 4.170 -0.185 0.000 0.249 144 I C 2.505 178.572 176.117 -0.083 0.000 1.102 144 I CA 2.141 63.406 61.300 -0.059 0.000 1.365 144 I CB -0.369 37.724 38.000 0.155 0.000 1.051 144 I HN 0.847 nan 8.210 nan 0.000 0.420 145 G N 0.322 109.039 108.800 -0.138 0.000 2.450 145 G HA2 -0.292 3.557 3.960 -0.185 0.000 0.220 145 G HA3 -0.292 3.557 3.960 -0.185 0.000 0.220 145 G C 1.768 176.607 174.900 -0.101 0.000 1.130 145 G CA 0.682 45.714 45.100 -0.114 0.000 0.760 145 G HN 0.334 nan 8.290 nan 0.000 0.557 146 R N -0.157 120.287 120.500 -0.094 0.000 2.115 146 R HA -0.060 4.169 4.340 -0.185 0.000 0.230 146 R C 2.436 178.725 176.300 -0.018 0.000 1.111 146 R CA 1.732 57.806 56.100 -0.044 0.000 0.976 146 R CB -0.280 30.008 30.300 -0.019 0.000 0.870 146 R HN 0.361 nan 8.270 nan 0.000 0.445 147 T N 1.143 115.694 114.554 -0.005 0.000 2.851 147 T HA -0.013 4.226 4.350 -0.185 0.000 0.262 147 T C 1.813 176.420 174.700 -0.156 0.000 1.043 147 T CA 0.894 63.001 62.100 0.013 0.000 1.140 147 T CB -0.050 68.944 68.868 0.210 0.000 0.872 147 T HN 0.150 nan 8.240 nan 0.000 0.446 148 L N 1.006 122.070 121.223 -0.264 0.000 2.046 148 L HA -0.075 4.153 4.340 -0.185 0.000 0.208 148 L C 2.641 179.415 176.870 -0.161 0.000 1.077 148 L CA 0.909 55.569 54.840 -0.300 0.000 0.747 148 L CB -0.875 41.022 42.059 -0.269 0.000 0.896 148 L HN 0.124 nan 8.230 nan 0.000 0.432 149 V N 0.309 120.158 119.914 -0.108 0.000 2.568 149 V HA -0.256 3.753 4.120 -0.185 0.000 0.253 149 V C 2.538 178.602 176.094 -0.051 0.000 1.072 149 V CA 1.648 63.907 62.300 -0.068 0.000 1.084 149 V CB -0.866 30.928 31.823 -0.049 0.000 0.676 149 V HN 0.495 nan 8.190 nan 0.000 0.469 150 A N -1.165 121.626 122.820 -0.048 0.000 2.235 150 A HA -0.010 4.199 4.320 -0.185 0.000 0.208 150 A C 0.980 178.546 177.584 -0.031 0.000 1.172 150 A CA 0.259 52.282 52.037 -0.024 0.000 0.786 150 A CB -0.445 18.555 19.000 0.001 0.000 0.804 150 A HN 0.629 nan 8.150 nan 0.000 0.479 151 E N -0.042 120.122 120.200 -0.060 0.000 2.183 151 E HA -0.150 4.089 4.350 -0.185 0.000 0.196 151 E C -2.103 174.477 176.600 -0.034 0.000 1.364 151 E CA 0.306 56.670 56.400 -0.059 0.000 0.700 151 E CB -1.268 28.408 29.700 -0.041 0.000 1.106 151 E HN 0.633 nan 8.360 nan 0.000 0.347 152 P HA 0.042 nan 4.420 nan 0.000 0.272 152 P C 0.544 177.857 177.300 0.021 0.000 1.223 152 P CA -0.161 62.947 63.100 0.015 0.000 0.784 152 P CB 1.266 32.999 31.700 0.056 0.000 0.923 153 S N 0.257 115.978 115.700 0.035 0.000 2.359 153 S HA -0.029 4.330 4.470 -0.185 0.000 0.224 153 S C 1.008 175.639 174.600 0.052 0.000 1.035 153 S CA 0.902 59.125 58.200 0.039 0.000 1.018 153 S CB -0.225 63.000 63.200 0.042 0.000 0.876 153 S HN 0.426 nan 8.310 nan 0.000 0.448 154 V N 0.671 120.627 119.914 0.070 0.000 2.760 154 V HA 0.430 4.439 4.120 -0.185 0.000 0.309 154 V C -1.029 175.157 176.094 0.154 0.000 1.077 154 V CA -0.915 61.436 62.300 0.085 0.000 0.910 154 V CB 1.883 33.740 31.823 0.057 0.000 1.008 154 V HN 0.401 nan 8.190 nan 0.000 0.424 155 F N 4.875 124.786 119.950 -0.064 0.000 2.391 155 F HA 0.624 5.040 4.527 -0.185 0.000 0.359 155 F C -0.410 175.316 175.800 -0.124 0.000 1.122 155 F CA -0.726 57.228 58.000 -0.077 0.000 1.120 155 F CB 0.731 39.681 39.000 -0.083 0.000 1.142 155 F HN 0.312 nan 8.300 nan 0.000 0.483 156 L N 7.507 128.572 121.223 -0.264 0.000 2.287 156 L HA 0.443 4.671 4.340 -0.185 0.000 0.287 156 L C -1.245 175.253 176.870 -0.620 0.000 1.022 156 L CA -0.996 53.609 54.840 -0.391 0.000 0.814 156 L CB 1.519 43.441 42.059 -0.229 0.000 1.217 156 L HN 0.510 nan 8.230 nan 0.000 0.420 157 L N 3.144 123.976 121.223 -0.650 0.000 2.349 157 L HA 0.420 4.649 4.340 -0.185 0.000 0.278 157 L C -0.387 176.051 176.870 -0.719 0.000 0.996 157 L CA -0.168 54.244 54.840 -0.713 0.000 0.825 157 L CB 1.664 43.301 42.059 -0.703 0.000 1.243 157 L HN 0.347 nan 8.230 nan 0.000 0.412 158 D N 4.119 124.081 120.400 -0.729 0.000 2.485 158 D HA 0.189 4.717 4.640 -0.185 0.000 0.229 158 D C -0.203 175.815 176.300 -0.471 0.000 1.101 158 D CA -0.179 53.462 54.000 -0.599 0.000 0.906 158 D CB 0.410 40.810 40.800 -0.667 0.000 1.019 158 D HN 0.598 nan 8.370 nan 0.000 0.516 159 E N 2.328 122.235 120.200 -0.488 0.000 2.222 159 E HA -0.175 4.063 4.350 -0.185 0.000 0.189 159 E C -1.684 174.768 176.600 -0.247 0.000 1.415 159 E CA 0.037 56.242 56.400 -0.325 0.000 0.689 159 E CB -0.435 29.178 29.700 -0.145 0.000 1.107 159 E HN 0.514 nan 8.360 nan 0.000 0.350 160 P HA -0.137 nan 4.420 nan 0.000 0.223 160 P C 1.132 178.429 177.300 -0.005 0.000 1.151 160 P CA 0.984 64.002 63.100 -0.137 0.000 0.787 160 P CB 0.164 31.790 31.700 -0.123 0.000 0.788 161 L N -0.850 120.391 121.223 0.030 0.000 2.592 161 L HA 0.102 4.331 4.340 -0.185 0.000 0.227 161 L C 2.630 179.527 176.870 0.046 0.000 1.127 161 L CA 0.062 54.943 54.840 0.069 0.000 0.884 161 L CB -0.802 41.323 42.059 0.109 0.000 1.065 161 L HN 0.006 nan 8.230 nan 0.000 0.457 162 S N 1.763 117.476 115.700 0.022 0.000 2.429 162 S HA -0.347 4.012 4.470 -0.185 0.000 0.263 162 S C 1.184 175.819 174.600 0.060 0.000 1.084 162 S CA 2.081 60.308 58.200 0.044 0.000 1.284 162 S CB -0.328 62.893 63.200 0.035 0.000 1.192 162 S HN 0.651 nan 8.310 nan 0.000 0.436 163 N N 0.613 119.341 118.700 0.047 0.000 2.839 163 N HA 0.376 5.005 4.740 -0.185 0.000 0.314 163 N C -1.297 174.239 175.510 0.043 0.000 1.449 163 N CA -0.242 52.834 53.050 0.045 0.000 1.050 163 N CB 0.096 38.604 38.487 0.036 0.000 1.364 163 N HN 0.311 nan 8.380 nan 0.000 0.512 164 L N -0.119 121.132 121.223 0.047 0.000 2.333 164 L HA 0.441 4.670 4.340 -0.185 0.000 0.269 164 L C -0.031 176.863 176.870 0.039 0.000 1.010 164 L CA -1.190 53.677 54.840 0.045 0.000 0.818 164 L CB 1.435 43.525 42.059 0.052 0.000 1.306 164 L HN 0.107 nan 8.230 nan 0.000 0.430 165 D N 0.781 121.201 120.400 0.033 0.000 2.443 165 D HA 0.017 4.546 4.640 -0.185 0.000 0.234 165 D C 0.853 177.169 176.300 0.027 0.000 1.172 165 D CA 0.472 54.488 54.000 0.027 0.000 0.878 165 D CB 1.099 41.913 40.800 0.022 0.000 1.204 165 D HN 0.674 nan 8.370 nan 0.000 0.453 166 A N 2.208 125.041 122.820 0.022 0.000 1.892 166 A HA -0.198 4.010 4.320 -0.185 0.000 0.218 166 A C 2.061 179.654 177.584 0.015 0.000 1.188 166 A CA 2.593 54.641 52.037 0.019 0.000 0.631 166 A CB -0.846 18.161 19.000 0.012 0.000 0.822 166 A HN 0.623 nan 8.150 nan 0.000 0.447 167 A N -1.084 121.744 122.820 0.013 0.000 1.972 167 A HA 0.009 4.218 4.320 -0.185 0.000 0.219 167 A C 2.092 179.685 177.584 0.016 0.000 1.169 167 A CA 1.498 53.541 52.037 0.010 0.000 0.635 167 A CB -0.407 18.599 19.000 0.009 0.000 0.810 167 A HN 0.437 nan 8.150 nan 0.000 0.446 168 L N -0.347 120.890 121.223 0.022 0.000 2.109 168 L HA -0.065 4.164 4.340 -0.185 0.000 0.207 168 L C 2.527 179.418 176.870 0.035 0.000 1.086 168 L CA 1.546 56.404 54.840 0.030 0.000 0.760 168 L CB -0.959 41.121 42.059 0.035 0.000 0.910 168 L HN 0.438 nan 8.230 nan 0.000 0.437 169 R N -1.160 119.360 120.500 0.034 0.000 2.081 169 R HA -0.135 4.094 4.340 -0.185 0.000 0.235 169 R C 2.135 178.450 176.300 0.025 0.000 1.131 169 R CA 1.257 57.380 56.100 0.038 0.000 0.960 169 R CB -0.375 29.946 30.300 0.035 0.000 0.856 169 R HN 0.232 nan 8.270 nan 0.000 0.436 170 V N 1.417 121.339 119.914 0.013 0.000 2.295 170 V HA -0.284 3.725 4.120 -0.185 0.000 0.246 170 V C 2.327 178.423 176.094 0.004 0.000 1.049 170 V CA 1.816 64.116 62.300 0.000 0.000 1.024 170 V CB -0.498 31.322 31.823 -0.005 0.000 0.648 170 V HN 0.379 nan 8.190 nan 0.000 0.447 171 Q N -1.221 118.587 119.800 0.014 0.000 2.050 171 Q HA -0.247 3.982 4.340 -0.185 0.000 0.202 171 Q C 2.258 178.275 176.000 0.029 0.000 0.980 171 Q CA 1.931 57.745 55.803 0.018 0.000 0.840 171 Q CB -0.319 28.432 28.738 0.022 0.000 0.898 171 Q HN 0.490 nan 8.270 nan 0.000 0.424 172 M N 1.128 120.753 119.600 0.042 0.000 2.149 172 M HA -0.197 4.172 4.480 -0.185 0.000 0.261 172 M C 1.938 178.278 176.300 0.066 0.000 1.064 172 M CA 1.736 57.075 55.300 0.065 0.000 1.102 172 M CB -0.066 32.584 32.600 0.083 0.000 1.369 172 M HN 0.104 nan 8.290 nan 0.000 0.408 173 R N -0.968 119.553 120.500 0.035 0.000 2.153 173 R HA -0.025 4.204 4.340 -0.185 0.000 0.218 173 R C 1.729 178.021 176.300 -0.014 0.000 1.072 173 R CA 1.077 57.177 56.100 0.000 0.000 0.990 173 R CB -0.833 29.432 30.300 -0.057 0.000 0.889 173 R HN 0.304 nan 8.270 nan 0.000 0.452 174 I N 1.830 122.397 120.570 -0.005 0.000 2.394 174 I HA -0.153 3.905 4.170 -0.185 0.000 0.251 174 I C 2.021 178.152 176.117 0.024 0.000 1.136 174 I CA 1.335 62.632 61.300 -0.005 0.000 1.425 174 I CB -0.702 37.297 38.000 -0.002 0.000 1.079 174 I HN 0.201 nan 8.210 nan 0.000 0.425 175 E N 1.072 121.297 120.200 0.043 0.000 2.028 175 E HA -0.154 4.085 4.350 -0.185 0.000 0.191 175 E C 2.203 178.864 176.600 0.101 0.000 0.988 175 E CA 1.022 57.461 56.400 0.065 0.000 0.799 175 E CB -0.098 29.644 29.700 0.070 0.000 0.755 175 E HN 0.191 nan 8.360 nan 0.000 0.447 176 I N 0.673 121.319 120.570 0.127 0.000 2.194 176 I HA -0.271 3.788 4.170 -0.185 0.000 0.246 176 I C 2.184 178.445 176.117 0.239 0.000 1.093 176 I CA 1.318 62.745 61.300 0.211 0.000 1.355 176 I CB -1.355 36.785 38.000 0.233 0.000 1.046 176 I HN 0.038 nan 8.210 nan 0.000 0.413 177 S N 0.437 116.209 115.700 0.119 0.000 2.368 177 S HA -0.157 4.202 4.470 -0.185 0.000 0.225 177 S C 2.075 176.765 174.600 0.150 0.000 1.030 177 S CA 1.156 59.416 58.200 0.100 0.000 0.999 177 S CB -0.205 62.984 63.200 -0.019 0.000 0.844 177 S HN 0.424 nan 8.310 nan 0.000 0.459 178 R N 0.589 121.151 120.500 0.103 0.000 2.075 178 R HA 0.051 4.280 4.340 -0.185 0.000 0.232 178 R C 2.373 178.732 176.300 0.099 0.000 1.126 178 R CA 0.975 57.124 56.100 0.081 0.000 0.963 178 R CB -0.494 29.839 30.300 0.054 0.000 0.858 178 R HN 0.336 nan 8.270 nan 0.000 0.435 179 L N 0.067 121.370 121.223 0.133 0.000 2.083 179 L HA -0.219 4.009 4.340 -0.185 0.000 0.209 179 L C 2.355 179.318 176.870 0.155 0.000 1.083 179 L CA 1.600 56.516 54.840 0.127 0.000 0.752 179 L CB -0.182 41.968 42.059 0.152 0.000 0.899 179 L HN 0.245 nan 8.230 nan 0.000 0.433 180 H N -0.495 118.669 119.070 0.156 0.000 2.470 180 H HA -0.109 4.335 4.556 -0.185 0.000 0.289 180 H C 2.231 177.632 175.328 0.122 0.000 1.033 180 H CA 1.427 57.580 56.048 0.175 0.000 1.331 180 H CB 0.233 30.222 29.762 0.378 0.000 1.414 180 H HN 0.165 nan 8.280 nan 0.000 0.545 181 K N 0.042 120.465 120.400 0.039 0.000 2.025 181 K HA -0.070 4.139 4.320 -0.185 0.000 0.207 181 K C 2.139 178.698 176.600 -0.069 0.000 1.049 181 K CA 1.348 57.617 56.287 -0.029 0.000 0.933 181 K CB 0.142 32.661 32.500 0.031 0.000 0.714 181 K HN 0.292 nan 8.250 nan 0.000 0.438 182 R N -0.326 120.153 120.500 -0.034 0.000 2.127 182 R HA 0.013 4.241 4.340 -0.185 0.000 0.217 182 R C 0.207 176.474 176.300 -0.055 0.000 1.074 182 R CA 0.367 56.446 56.100 -0.035 0.000 0.991 182 R CB 0.073 30.366 30.300 -0.012 0.000 0.895 182 R HN 0.013 nan 8.270 nan 0.000 0.450 183 L N 0.502 121.684 121.223 -0.067 0.000 2.337 183 L HA 0.415 4.644 4.340 -0.185 0.000 0.269 183 L C 0.090 176.885 176.870 -0.125 0.000 1.018 183 L CA -0.355 54.442 54.840 -0.072 0.000 0.876 183 L CB 1.488 43.517 42.059 -0.049 0.000 1.236 183 L HN 0.034 nan 8.230 nan 0.000 0.436 184 G N 4.805 113.519 108.800 -0.143 0.000 3.353 184 G HA2 0.125 3.974 3.960 -0.185 0.000 0.247 184 G HA3 0.125 3.974 3.960 -0.185 0.000 0.247 184 G C 0.568 175.447 174.900 -0.035 0.000 1.025 184 G CA -0.400 44.590 45.100 -0.185 0.000 1.863 184 G HN 0.592 nan 8.290 nan 0.000 0.635 185 R N -0.445 120.065 120.500 0.016 0.000 2.574 185 R HA 0.393 4.622 4.340 -0.185 0.000 0.266 185 R C -0.007 176.366 176.300 0.122 0.000 1.157 185 R CA -0.363 55.769 56.100 0.053 0.000 1.187 185 R CB 0.344 30.653 30.300 0.015 0.000 1.179 185 R HN 0.100 nan 8.270 nan 0.000 0.600 186 T N 1.967 116.573 114.554 0.088 0.000 2.780 186 T HA 0.347 4.586 4.350 -0.185 0.000 0.294 186 T C -0.083 174.627 174.700 0.016 0.000 0.949 186 T CA 0.014 62.155 62.100 0.069 0.000 1.074 186 T CB 0.385 69.292 68.868 0.065 0.000 0.910 186 T HN 0.251 nan 8.240 nan 0.000 0.501 187 M N 3.956 123.480 119.600 -0.127 0.000 2.326 187 M HA 0.528 4.896 4.480 -0.185 0.000 0.306 187 M C -1.001 175.083 176.300 -0.360 0.000 1.054 187 M CA -0.593 54.531 55.300 -0.294 0.000 0.922 187 M CB 2.257 34.468 32.600 -0.648 0.000 1.632 187 M HN 0.414 nan 8.290 nan 0.000 0.436 188 I N 2.808 123.182 120.570 -0.326 0.000 2.410 188 I HA 0.363 4.422 4.170 -0.185 0.000 0.286 188 I C -1.439 174.457 176.117 -0.369 0.000 1.009 188 I CA -0.664 60.404 61.300 -0.387 0.000 1.111 188 I CB 1.274 39.004 38.000 -0.450 0.000 1.262 188 I HN 0.615 nan 8.210 nan 0.000 0.443 189 Y N 6.413 126.478 120.300 -0.391 0.000 2.377 189 Y HA 0.687 5.126 4.550 -0.185 0.000 0.339 189 Y C -0.976 174.785 175.900 -0.231 0.000 1.011 189 Y CA -0.682 57.270 58.100 -0.248 0.000 1.093 189 Y CB 1.635 40.115 38.460 0.034 0.000 1.201 189 Y HN 0.237 nan 8.280 nan 0.000 0.455 190 V N 5.430 125.193 119.914 -0.251 0.000 2.495 190 V HA 0.618 4.627 4.120 -0.185 0.000 0.298 190 V C -0.377 175.680 176.094 -0.062 0.000 1.031 190 V CA -0.274 61.983 62.300 -0.072 0.000 0.871 190 V CB 1.831 33.593 31.823 -0.101 0.000 0.988 190 V HN 0.902 nan 8.190 nan 0.000 0.432 191 T N 1.962 116.580 114.554 0.106 0.000 2.769 191 T HA 0.358 4.596 4.350 -0.185 0.000 0.306 191 T C 0.297 175.053 174.700 0.094 0.000 1.400 191 T CA -0.172 61.947 62.100 0.032 0.000 1.007 191 T CB 1.531 70.469 68.868 0.117 0.000 1.392 191 T HN 0.887 nan 8.240 nan 0.000 0.500 192 H N 0.151 119.333 119.070 0.186 0.000 2.648 192 H HA 0.286 4.730 4.556 -0.187 0.000 0.265 192 H C -0.193 175.291 175.328 0.259 0.000 0.961 192 H CA -0.346 55.847 56.048 0.242 0.000 1.185 192 H CB 0.490 30.357 29.762 0.175 0.000 1.449 192 H HN 0.343 nan 8.280 nan 0.000 0.523 193 D N 2.409 122.833 120.400 0.039 0.000 2.313 193 D HA -0.022 4.507 4.640 -0.185 0.000 0.239 193 D C 1.194 177.527 176.300 0.055 0.000 1.142 193 D CA -0.295 53.752 54.000 0.078 0.000 0.847 193 D CB 1.872 42.657 40.800 -0.025 0.000 1.082 193 D HN 0.465 nan 8.370 nan 0.000 0.480 194 Q N 2.645 122.424 119.800 -0.036 0.000 2.170 194 Q HA -0.131 4.098 4.340 -0.185 0.000 0.203 194 Q C 1.478 177.456 176.000 -0.035 0.000 0.976 194 Q CA 1.318 57.100 55.803 -0.035 0.000 0.858 194 Q CB -0.484 28.097 28.738 -0.261 0.000 0.907 194 Q HN 0.299 nan 8.270 nan 0.000 0.433 195 V N 1.535 121.413 119.914 -0.060 0.000 2.287 195 V HA -0.295 3.713 4.120 -0.185 0.000 0.248 195 V C 2.241 178.287 176.094 -0.081 0.000 1.053 195 V CA 2.365 64.624 62.300 -0.068 0.000 1.027 195 V CB -0.728 31.058 31.823 -0.061 0.000 0.646 195 V HN 0.485 nan 8.190 nan 0.000 0.447 196 E N 0.341 120.497 120.200 -0.074 0.000 2.085 196 E HA -0.221 4.018 4.350 -0.185 0.000 0.194 196 E C 2.329 178.819 176.600 -0.183 0.000 0.994 196 E CA 1.337 57.658 56.400 -0.132 0.000 0.801 196 E CB -0.373 29.274 29.700 -0.089 0.000 0.743 196 E HN 0.614 nan 8.360 nan 0.000 0.453 197 A N 1.476 124.245 122.820 -0.085 0.000 1.877 197 A HA -0.194 4.014 4.320 -0.185 0.000 0.216 197 A C 2.180 179.704 177.584 -0.100 0.000 1.186 197 A CA 1.376 53.375 52.037 -0.064 0.000 0.620 197 A CB -0.344 18.696 19.000 0.068 0.000 0.822 197 A HN 0.117 nan 8.150 nan 0.000 0.443 198 M N -0.413 119.143 119.600 -0.073 0.000 2.213 198 M HA -0.088 4.280 4.480 -0.185 0.000 0.263 198 M C 1.940 178.157 176.300 -0.139 0.000 1.062 198 M CA 1.785 57.034 55.300 -0.086 0.000 1.105 198 M CB -1.615 30.938 32.600 -0.079 0.000 1.385 198 M HN 0.431 nan 8.290 nan 0.000 0.417 199 T N 0.171 114.623 114.554 -0.170 0.000 3.035 199 T HA 0.157 4.396 4.350 -0.185 0.000 0.259 199 T C 1.945 176.469 174.700 -0.293 0.000 1.078 199 T CA 0.590 62.572 62.100 -0.196 0.000 1.132 199 T CB 0.337 69.106 68.868 -0.165 0.000 0.900 199 T HN 0.263 nan 8.240 nan 0.000 0.480 200 L N 0.060 121.023 121.223 -0.432 0.000 2.362 200 L HA 0.456 4.685 4.340 -0.185 0.000 0.204 200 L C 1.353 177.615 176.870 -1.013 0.000 1.060 200 L CA -0.205 54.167 54.840 -0.780 0.000 0.827 200 L CB -0.224 41.228 42.059 -1.012 0.000 1.027 200 L HN 0.070 nan 8.230 nan 0.000 0.474 201 A N 0.173 122.616 122.820 -0.629 0.000 2.445 201 A HA 0.030 4.239 4.320 -0.185 0.000 0.242 201 A C 0.478 177.958 177.584 -0.173 0.000 1.075 201 A CA -0.129 51.694 52.037 -0.357 0.000 0.777 201 A CB 0.216 19.151 19.000 -0.108 0.000 1.013 201 A HN 0.199 nan 8.150 nan 0.000 0.493 202 D N 0.159 120.539 120.400 -0.034 0.000 2.201 202 D HA 0.034 4.562 4.640 -0.185 0.000 0.209 202 D C 0.526 176.851 176.300 0.042 0.000 0.961 202 D CA 1.239 55.259 54.000 0.033 0.000 0.861 202 D CB 0.304 41.170 40.800 0.109 0.000 0.997 202 D HN 0.616 nan 8.370 nan 0.000 0.486 203 K N 0.694 121.130 120.400 0.060 0.000 2.378 203 K HA 0.346 4.554 4.320 -0.185 0.000 0.252 203 K C -1.388 175.270 176.600 0.097 0.000 0.931 203 K CA -0.525 55.803 56.287 0.069 0.000 0.794 203 K CB 1.947 34.480 32.500 0.055 0.000 1.181 203 K HN -0.232 nan 8.250 nan 0.000 0.425 204 I N 4.523 125.154 120.570 0.102 0.000 2.433 204 I HA 0.272 4.331 4.170 -0.185 0.000 0.292 204 I C -0.597 175.609 176.117 0.149 0.000 1.001 204 I CA -0.893 60.487 61.300 0.134 0.000 1.119 204 I CB 1.604 39.673 38.000 0.115 0.000 1.289 204 I HN 0.467 nan 8.210 nan 0.000 0.438 205 V N 7.894 127.926 119.914 0.197 0.000 2.376 205 V HA 0.485 4.494 4.120 -0.185 0.000 0.287 205 V C -0.653 175.495 176.094 0.089 0.000 1.015 205 V CA -0.375 61.998 62.300 0.123 0.000 0.834 205 V CB 1.746 33.616 31.823 0.078 0.000 1.001 205 V HN 0.391 nan 8.190 nan 0.000 0.428 206 V N 8.208 128.158 119.914 0.060 0.000 2.432 206 V HA 0.410 4.418 4.120 -0.185 0.000 0.271 206 V C 0.261 176.339 176.094 -0.026 0.000 1.046 206 V CA -0.279 62.039 62.300 0.030 0.000 0.945 206 V CB 1.166 33.042 31.823 0.088 0.000 0.992 206 V HN 0.770 nan 8.190 nan 0.000 0.471 207 L N 4.479 125.656 121.223 -0.077 0.000 2.307 207 L HA 0.593 4.822 4.340 -0.185 0.000 0.284 207 L C -0.614 176.140 176.870 -0.193 0.000 1.023 207 L CA -0.407 54.352 54.840 -0.134 0.000 0.810 207 L CB 1.813 43.793 42.059 -0.132 0.000 1.231 207 L HN 0.623 nan 8.230 nan 0.000 0.423 208 D N 3.404 123.601 120.400 -0.337 0.000 2.469 208 D HA 0.468 4.997 4.640 -0.185 0.000 0.251 208 D C 0.199 176.270 176.300 -0.383 0.000 1.173 208 D CA -0.211 53.411 54.000 -0.631 0.000 0.882 208 D CB 1.560 41.574 40.800 -1.310 0.000 1.129 208 D HN 0.709 nan 8.370 nan 0.000 0.549 209 A N 3.160 125.827 122.820 -0.255 0.000 2.560 209 A HA 0.147 4.356 4.320 -0.185 0.000 0.299 209 A C 1.601 179.110 177.584 -0.124 0.000 1.484 209 A CA 1.713 53.656 52.037 -0.156 0.000 0.749 209 A CB -2.006 16.897 19.000 -0.160 0.000 1.072 209 A HN 1.889 nan 8.150 nan 0.000 0.426 210 G N -1.324 107.412 108.800 -0.107 0.000 2.205 210 G HA2 -0.254 3.595 3.960 -0.185 0.000 0.261 210 G HA3 -0.254 3.595 3.960 -0.185 0.000 0.261 210 G C 0.193 175.029 174.900 -0.106 0.000 0.980 210 G CA 1.354 46.404 45.100 -0.084 0.000 0.632 210 G HN 2.305 nan 8.290 nan 0.000 0.533 211 R N -0.507 119.909 120.500 -0.139 0.000 2.832 211 R HA 0.711 4.940 4.340 -0.185 0.000 0.271 211 R C -0.573 175.641 176.300 -0.145 0.000 0.996 211 R CA -0.778 55.244 56.100 -0.130 0.000 0.977 211 R CB 1.811 32.037 30.300 -0.124 0.000 1.168 211 R HN 0.166 nan 8.270 nan 0.000 0.482 212 V N 3.429 123.274 119.914 -0.116 0.000 2.387 212 V HA 0.159 4.167 4.120 -0.185 0.000 0.260 212 V C 1.222 177.277 176.094 -0.064 0.000 1.054 212 V CA 0.454 62.694 62.300 -0.100 0.000 0.967 212 V CB 0.324 32.095 31.823 -0.088 0.000 1.036 212 V HN 1.030 nan 8.190 nan 0.000 0.481 213 A N 4.408 127.197 122.820 -0.052 0.000 1.897 213 A HA 0.033 4.242 4.320 -0.185 0.000 0.215 213 A C 0.948 178.567 177.584 0.058 0.000 1.181 213 A CA 0.994 53.034 52.037 0.005 0.000 0.620 213 A CB 0.093 19.138 19.000 0.075 0.000 0.821 213 A HN 0.731 nan 8.150 nan 0.000 0.443 214 Q N -2.012 117.826 119.800 0.063 0.000 2.527 214 Q HA 0.532 4.761 4.340 -0.185 0.000 0.280 214 Q C -2.327 173.715 176.000 0.070 0.000 0.977 214 Q CA -0.515 55.336 55.803 0.080 0.000 0.837 214 Q CB 2.112 30.924 28.738 0.123 0.000 1.454 214 Q HN 0.126 nan 8.270 nan 0.000 0.387 215 V N 1.459 121.415 119.914 0.071 0.000 2.638 215 V HA 0.997 5.006 4.120 -0.185 0.000 0.306 215 V C 0.022 176.166 176.094 0.083 0.000 1.052 215 V CA 0.251 62.593 62.300 0.069 0.000 0.885 215 V CB 1.569 33.419 31.823 0.045 0.000 0.999 215 V HN 0.937 nan 8.190 nan 0.000 0.424 216 G N 3.355 112.209 108.800 0.090 0.000 2.316 216 G HA2 0.299 4.148 3.960 -0.185 0.000 0.296 216 G HA3 0.299 4.148 3.960 -0.185 0.000 0.296 216 G C -1.516 173.441 174.900 0.096 0.000 1.399 216 G CA -1.057 44.102 45.100 0.097 0.000 0.833 216 G HN 0.559 nan 8.290 nan 0.000 0.565 217 K N 0.762 121.220 120.400 0.097 0.000 2.276 217 K HA 0.244 4.453 4.320 -0.185 0.000 0.259 217 K C -1.576 175.077 176.600 0.088 0.000 1.001 217 K CA -1.138 55.199 56.287 0.082 0.000 0.927 217 K CB 1.089 33.639 32.500 0.083 0.000 0.969 217 K HN 0.074 nan 8.250 nan 0.000 0.490 218 P HA -0.202 nan 4.420 nan 0.000 0.216 218 P C 0.946 178.289 177.300 0.072 0.000 1.157 218 P CA 1.462 64.588 63.100 0.044 0.000 0.880 218 P CB 0.132 31.821 31.700 -0.018 0.000 0.791 219 L N -1.120 120.146 121.223 0.071 0.000 2.291 219 L HA -0.100 4.128 4.340 -0.185 0.000 0.214 219 L C 2.250 179.246 176.870 0.210 0.000 1.120 219 L CA 1.160 56.063 54.840 0.104 0.000 0.799 219 L CB -0.716 41.423 42.059 0.134 0.000 0.925 219 L HN 0.053 nan 8.230 nan 0.000 0.446 220 E N 0.036 120.369 120.200 0.222 0.000 2.072 220 E HA -0.188 4.051 4.350 -0.185 0.000 0.190 220 E C 2.121 178.880 176.600 0.265 0.000 0.982 220 E CA 0.809 57.390 56.400 0.302 0.000 0.803 220 E CB 0.029 29.886 29.700 0.262 0.000 0.755 220 E HN 0.231 nan 8.360 nan 0.000 0.453 221 L N -0.053 121.293 121.223 0.204 0.000 2.141 221 L HA -0.163 4.066 4.340 -0.185 0.000 0.209 221 L C 2.171 179.137 176.870 0.161 0.000 1.094 221 L CA 1.511 56.462 54.840 0.185 0.000 0.763 221 L CB -0.589 41.568 42.059 0.163 0.000 0.908 221 L HN 0.206 nan 8.230 nan 0.000 0.437 222 Y N -1.273 119.030 120.300 0.005 0.000 2.206 222 Y HA -0.180 4.253 4.550 -0.195 0.000 0.292 222 Y C 2.746 178.606 175.900 -0.067 0.000 1.123 222 Y CA 1.614 59.667 58.100 -0.079 0.000 1.142 222 Y CB -0.043 38.293 38.460 -0.206 0.000 1.006 222 Y HN 0.214 nan 8.280 nan 0.000 0.518 223 H N -1.609 117.471 119.070 0.016 0.000 2.415 223 H HA 0.037 4.481 4.556 -0.187 0.000 0.297 223 H C -0.212 174.837 175.328 -0.465 0.000 1.048 223 H CA 1.182 57.025 56.048 -0.342 0.000 1.365 223 H CB -0.079 29.276 29.762 -0.679 0.000 1.421 223 H HN 0.291 nan 8.280 nan 0.000 0.533 224 Y N 1.249 121.737 120.300 0.313 0.000 2.562 224 Y HA 0.278 4.720 4.550 -0.181 0.000 0.363 224 Y C -2.276 173.756 175.900 0.220 0.000 0.991 224 Y CA -3.417 54.827 58.100 0.240 0.000 1.121 224 Y CB 0.478 39.039 38.460 0.168 0.000 1.159 224 Y HN 0.035 nan 8.280 nan 0.000 0.651 225 P HA 0.106 nan 4.420 nan 0.000 0.271 225 P C 0.508 178.002 177.300 0.324 0.000 1.216 225 P CA 0.299 63.570 63.100 0.285 0.000 0.771 225 P CB 2.047 33.888 31.700 0.234 0.000 0.864 226 A N 3.369 126.349 122.820 0.268 0.000 1.970 226 A HA -0.022 4.187 4.320 -0.185 0.000 0.216 226 A C 0.631 178.389 177.584 0.291 0.000 1.170 226 A CA 1.394 53.572 52.037 0.235 0.000 0.645 226 A CB -0.624 18.479 19.000 0.171 0.000 0.816 226 A HN 0.713 nan 8.150 nan 0.000 0.447 227 D N -4.236 116.367 120.400 0.338 0.000 2.610 227 D HA 0.324 4.853 4.640 -0.185 0.000 0.271 227 D C 0.602 177.030 176.300 0.213 0.000 1.174 227 D CA -0.844 53.371 54.000 0.358 0.000 0.949 227 D CB 0.456 41.380 40.800 0.206 0.000 1.430 227 D HN -0.149 nan 8.370 nan 0.000 0.467 228 R N -0.560 119.817 120.500 -0.204 0.000 2.127 228 R HA -0.110 4.118 4.340 -0.185 0.000 0.238 228 R C 1.648 177.764 176.300 -0.305 0.000 1.134 228 R CA 0.968 56.597 56.100 -0.786 0.000 0.975 228 R CB -0.485 29.279 30.300 -0.893 0.000 0.865 228 R HN 0.559 nan 8.270 nan 0.000 0.447 229 F N 0.791 120.630 119.950 -0.184 0.000 2.069 229 F HA -0.227 4.192 4.527 -0.179 0.000 0.298 229 F C 2.068 177.884 175.800 0.026 0.000 1.113 229 F CA 1.573 59.526 58.000 -0.079 0.000 1.214 229 F CB -0.421 38.542 39.000 -0.062 0.000 0.978 229 F HN -0.231 nan 8.300 nan 0.000 0.474 230 V N 0.423 120.379 119.914 0.071 0.000 2.427 230 V HA -0.254 3.755 4.120 -0.185 0.000 0.248 230 V C 2.710 178.818 176.094 0.023 0.000 1.051 230 V CA 1.630 63.964 62.300 0.058 0.000 1.048 230 V CB -1.535 30.396 31.823 0.181 0.000 0.666 230 V HN 0.490 nan 8.190 nan 0.000 0.456 231 A N 0.421 123.259 122.820 0.030 0.000 1.972 231 A HA -0.043 4.166 4.320 -0.185 0.000 0.219 231 A C 2.271 179.862 177.584 0.013 0.000 1.169 231 A CA 1.807 53.855 52.037 0.019 0.000 0.635 231 A CB -0.792 18.273 19.000 0.109 0.000 0.810 231 A HN 0.550 nan 8.150 nan 0.000 0.446 232 G N -2.786 106.020 108.800 0.010 0.000 2.838 232 G HA2 0.147 3.996 3.960 -0.185 0.000 0.210 232 G HA3 0.147 3.996 3.960 -0.185 0.000 0.210 232 G C 1.161 176.003 174.900 -0.097 0.000 1.153 232 G CA 0.654 45.773 45.100 0.031 0.000 0.778 232 G HN 0.433 nan 8.290 nan 0.000 0.539 233 F N 0.514 120.278 119.950 -0.310 0.000 2.274 233 F HA 0.421 4.840 4.527 -0.180 0.000 0.288 233 F C 0.772 176.484 175.800 -0.146 0.000 1.069 233 F CA -0.218 57.595 58.000 -0.311 0.000 1.343 233 F CB 0.369 39.039 39.000 -0.548 0.000 1.089 233 F HN -0.182 nan 8.300 nan 0.000 0.517 234 I N 1.675 122.247 120.570 0.003 0.000 2.416 234 I HA 0.419 4.478 4.170 -0.185 0.000 0.288 234 I C 0.326 176.418 176.117 -0.042 0.000 1.051 234 I CA 0.119 61.421 61.300 0.003 0.000 1.375 234 I CB -0.063 38.006 38.000 0.115 0.000 1.407 234 I HN 0.356 nan 8.210 nan 0.000 0.516 235 G N 3.958 112.733 108.800 -0.042 0.000 3.313 235 G HA2 -0.067 3.782 3.960 -0.185 0.000 0.659 235 G HA3 -0.067 3.782 3.960 -0.185 0.000 0.659 235 G C 0.229 175.075 174.900 -0.090 0.000 1.286 235 G CA -0.021 45.070 45.100 -0.016 0.000 1.077 235 G HN 0.691 nan 8.290 nan 0.000 0.551 236 S N 2.075 117.732 115.700 -0.072 0.000 2.481 236 S HA -0.072 4.287 4.470 -0.185 0.000 0.376 236 S C -0.717 173.824 174.600 -0.099 0.000 1.095 236 S CA 1.991 60.138 58.200 -0.088 0.000 2.146 236 S CB -0.638 62.519 63.200 -0.073 0.000 1.504 236 S HN 0.647 nan 8.310 nan 0.000 0.423 237 P HA 0.265 nan 4.420 nan 0.000 0.276 237 P C -0.841 176.386 177.300 -0.122 0.000 1.230 237 P CA -0.119 62.924 63.100 -0.095 0.000 0.776 237 P CB 0.454 32.098 31.700 -0.093 0.000 0.888 238 K N 3.507 123.838 120.400 -0.115 0.000 2.527 238 K HA 0.010 4.219 4.320 -0.185 0.000 0.278 238 K C 0.451 176.932 176.600 -0.198 0.000 0.981 238 K CA -0.084 56.127 56.287 -0.127 0.000 1.009 238 K CB 0.178 32.639 32.500 -0.064 0.000 0.895 238 K HN 0.500 nan 8.250 nan 0.000 0.493 239 M N 3.775 123.209 119.600 -0.277 0.000 2.250 239 M HA -0.078 4.291 4.480 -0.185 0.000 0.337 239 M C -0.659 175.234 176.300 -0.678 0.000 1.161 239 M CA 0.627 55.644 55.300 -0.472 0.000 1.088 239 M CB 0.251 32.503 32.600 -0.581 0.000 1.639 239 M HN 0.580 nan 8.290 nan 0.000 0.447 240 N N 3.390 121.768 118.700 -0.536 0.000 2.529 240 N HA 0.376 5.005 4.740 -0.185 0.000 0.278 240 N C -1.746 173.373 175.510 -0.653 0.000 1.146 240 N CA 0.032 52.825 53.050 -0.427 0.000 0.980 240 N CB 0.657 39.028 38.487 -0.194 0.000 1.124 240 N HN 0.364 nan 8.380 nan 0.000 0.458 241 F N 1.544 121.493 119.950 -0.003 0.000 2.477 241 F HA 0.439 4.867 4.527 -0.166 0.000 0.335 241 F C -0.444 175.374 175.800 0.029 0.000 1.130 241 F CA -0.694 57.318 58.000 0.020 0.000 0.948 241 F CB 0.917 39.904 39.000 -0.021 0.000 1.154 241 F HN 0.091 nan 8.300 nan 0.000 0.439 242 L N 5.853 127.198 121.223 0.203 0.000 2.333 242 L HA 0.498 4.727 4.340 -0.185 0.000 0.280 242 L C -2.413 174.535 176.870 0.130 0.000 1.004 242 L CA -2.182 52.735 54.840 0.128 0.000 0.820 242 L CB 2.059 44.165 42.059 0.078 0.000 1.247 242 L HN 0.317 nan 8.230 nan 0.000 0.416 243 P HA 0.105 nan 4.420 nan 0.000 0.271 243 P C -0.702 176.632 177.300 0.057 0.000 1.233 243 P CA -0.010 63.136 63.100 0.076 0.000 0.764 243 P CB 1.289 33.021 31.700 0.054 0.000 0.825 244 V N 0.896 120.844 119.914 0.057 0.000 3.074 244 V HA 0.690 4.699 4.120 -0.185 0.000 0.314 244 V C -0.562 175.542 176.094 0.017 0.000 1.117 244 V CA -1.296 61.022 62.300 0.030 0.000 1.014 244 V CB 2.474 34.314 31.823 0.028 0.000 1.057 244 V HN 0.363 nan 8.190 nan 0.000 0.438 245 K N 1.653 122.050 120.400 -0.006 0.000 2.463 245 K HA 0.650 4.859 4.320 -0.185 0.000 0.255 245 K C -0.971 175.604 176.600 -0.040 0.000 0.942 245 K CA -0.683 55.595 56.287 -0.015 0.000 0.814 245 K CB 1.983 34.474 32.500 -0.015 0.000 1.122 245 K HN 0.956 nan 8.250 nan 0.000 0.425 246 V N 4.053 123.943 119.914 -0.040 0.000 2.740 246 V HA 0.181 4.190 4.120 -0.185 0.000 0.303 246 V C 0.330 176.376 176.094 -0.081 0.000 1.054 246 V CA 1.073 63.330 62.300 -0.070 0.000 1.106 246 V CB 1.143 32.937 31.823 -0.049 0.000 0.957 246 V HN 1.010 nan 8.190 nan 0.000 0.486 247 T N 2.704 117.179 114.554 -0.132 0.000 3.337 247 T HA 0.778 5.017 4.350 -0.185 0.000 0.299 247 T C -0.111 174.508 174.700 -0.134 0.000 0.998 247 T CA 0.301 62.330 62.100 -0.118 0.000 0.948 247 T CB 0.039 68.831 68.868 -0.126 0.000 1.170 247 T HN 1.992 nan 8.240 nan 0.000 0.508 248 A N 0.660 123.395 122.820 -0.141 0.000 2.519 248 A HA 0.658 4.867 4.320 -0.185 0.000 0.298 248 A C -0.297 177.273 177.584 -0.022 0.000 0.963 248 A CA -0.357 51.632 52.037 -0.080 0.000 0.624 248 A CB 0.252 19.175 19.000 -0.129 0.000 1.356 248 A HN 1.014 nan 8.150 nan 0.000 0.441 249 T N -1.627 113.018 114.554 0.151 0.000 2.618 249 T HA 1.133 5.371 4.350 -0.185 0.000 0.286 249 T C 0.005 174.891 174.700 0.309 0.000 1.027 249 T CA 0.384 62.616 62.100 0.220 0.000 1.063 249 T CB 1.116 70.051 68.868 0.112 0.000 1.440 249 T HN 2.825 nan 8.240 nan 0.000 0.505 250 A N -0.276 122.663 122.820 0.198 0.000 2.351 250 A HA 0.550 4.759 4.320 -0.185 0.000 0.296 250 A C -1.675 175.945 177.584 0.059 0.000 1.028 250 A CA -0.980 51.118 52.037 0.103 0.000 0.575 250 A CB -0.265 18.754 19.000 0.032 0.000 1.461 250 A HN 0.988 nan 8.150 nan 0.000 0.589 251 I N 1.828 122.405 120.570 0.012 0.000 2.379 251 I HA 0.255 4.314 4.170 -0.185 0.000 0.290 251 I C -0.253 175.865 176.117 0.002 0.000 1.063 251 I CA 0.382 61.685 61.300 0.004 0.000 1.351 251 I CB 0.136 38.128 38.000 -0.013 0.000 1.410 251 I HN 0.574 nan 8.210 nan 0.000 0.505 252 D N 4.735 125.145 120.400 0.016 0.000 2.800 252 D HA -0.220 4.309 4.640 -0.185 0.000 0.232 252 D C -0.085 176.239 176.300 0.040 0.000 1.137 252 D CA 0.880 54.889 54.000 0.016 0.000 0.718 252 D CB -0.688 40.110 40.800 -0.004 0.000 1.084 252 D HN 0.706 nan 8.370 nan 0.000 0.432 253 Q N -0.563 119.289 119.800 0.088 0.000 2.430 253 Q HA 0.414 4.643 4.340 -0.185 0.000 0.253 253 Q C -1.934 174.258 176.000 0.320 0.000 0.945 253 Q CA -0.583 55.329 55.803 0.182 0.000 0.964 253 Q CB 1.982 30.781 28.738 0.103 0.000 1.460 253 Q HN -0.002 nan 8.270 nan 0.000 0.428 254 V N 3.165 123.253 119.914 0.290 0.000 2.680 254 V HA 0.491 4.499 4.120 -0.185 0.000 0.309 254 V C -0.696 175.386 176.094 -0.020 0.000 1.052 254 V CA -0.664 61.729 62.300 0.155 0.000 0.908 254 V CB 1.893 33.747 31.823 0.051 0.000 1.001 254 V HN 0.759 nan 8.190 nan 0.000 0.431 255 Q N 3.055 122.618 119.800 -0.395 0.000 2.316 255 Q HA 0.769 4.998 4.340 -0.185 0.000 0.264 255 Q C -1.229 174.534 176.000 -0.394 0.000 0.987 255 Q CA -0.486 54.864 55.803 -0.755 0.000 0.852 255 Q CB 2.154 29.929 28.738 -1.605 0.000 1.287 255 Q HN 0.796 nan 8.270 nan 0.000 0.448 256 V N -1.429 118.310 119.914 -0.291 0.000 3.102 256 V HA 0.970 4.979 4.120 -0.185 0.000 0.312 256 V C -0.893 175.113 176.094 -0.147 0.000 1.135 256 V CA -0.414 61.786 62.300 -0.166 0.000 1.022 256 V CB 1.229 33.000 31.823 -0.086 0.000 1.056 256 V HN 0.886 nan 8.190 nan 0.000 0.436 257 E N 2.135 122.277 120.200 -0.096 0.000 2.207 257 E HA 0.798 5.037 4.350 -0.185 0.000 0.270 257 E C -0.831 175.745 176.600 -0.040 0.000 0.927 257 E CA -0.979 55.377 56.400 -0.074 0.000 0.799 257 E CB 1.742 31.402 29.700 -0.067 0.000 1.172 257 E HN 0.939 nan 8.360 nan 0.000 0.404 258 L N 2.243 123.447 121.223 -0.031 0.000 2.357 258 L HA 0.403 4.632 4.340 -0.185 0.000 0.273 258 L C -1.216 175.649 176.870 -0.008 0.000 1.080 258 L CA -1.884 52.949 54.840 -0.013 0.000 0.803 258 L CB 1.736 43.788 42.059 -0.012 0.000 1.174 258 L HN 0.577 nan 8.230 nan 0.000 0.443 259 P HA -0.111 nan 4.420 nan 0.000 0.236 259 P C 0.444 177.746 177.300 0.003 0.000 1.172 259 P CA 0.951 64.054 63.100 0.005 0.000 0.759 259 P CB 0.292 32.001 31.700 0.015 0.000 0.843 260 M N 1.375 120.975 119.600 -0.001 0.000 2.240 260 M HA 0.098 4.466 4.480 -0.185 0.000 0.333 260 M C -0.999 175.298 176.300 -0.004 0.000 1.110 260 M CA -1.487 53.812 55.300 -0.002 0.000 1.173 260 M CB 0.381 32.978 32.600 -0.005 0.000 1.458 260 M HN -0.206 nan 8.290 nan 0.000 0.458 261 P HA -0.132 nan 4.420 nan 0.000 0.236 261 P C 0.422 177.719 177.300 -0.006 0.000 1.172 261 P CA 1.239 64.337 63.100 -0.004 0.000 0.759 261 P CB -0.204 31.494 31.700 -0.002 0.000 0.843 262 N N 0.795 119.490 118.700 -0.008 0.000 2.409 262 N HA -0.110 4.519 4.740 -0.185 0.000 0.174 262 N C 1.186 176.688 175.510 -0.014 0.000 1.037 262 N CA 1.056 54.100 53.050 -0.011 0.000 0.898 262 N CB -0.433 38.046 38.487 -0.012 0.000 1.010 262 N HN -0.120 nan 8.380 nan 0.000 0.445 263 R N 1.481 121.972 120.500 -0.014 0.000 3.460 263 R HA -0.239 3.989 4.340 -0.185 0.000 0.254 263 R C 0.381 176.664 176.300 -0.028 0.000 1.028 263 R CA 1.578 57.666 56.100 -0.020 0.000 0.688 263 R CB -3.176 27.113 30.300 -0.019 0.000 1.062 263 R HN 0.786 nan 8.270 nan 0.000 0.463 264 Q N 0.458 120.242 119.800 -0.026 0.000 2.386 264 Q HA 0.123 4.352 4.340 -0.185 0.000 0.282 264 Q C -0.211 175.759 176.000 -0.050 0.000 1.050 264 Q CA 0.554 56.339 55.803 -0.031 0.000 0.918 264 Q CB 0.438 29.162 28.738 -0.024 0.000 1.266 264 Q HN 0.780 nan 8.270 nan 0.000 0.423 265 Q N 1.917 121.678 119.800 -0.066 0.000 2.282 265 Q HA 0.578 4.807 4.340 -0.185 0.000 0.260 265 Q C -1.218 174.706 176.000 -0.127 0.000 0.964 265 Q CA -0.798 54.932 55.803 -0.122 0.000 0.880 265 Q CB 2.170 30.814 28.738 -0.155 0.000 1.286 265 Q HN 0.436 nan 8.270 nan 0.000 0.445 266 V N 0.869 120.679 119.914 -0.175 0.000 2.925 266 V HA 0.411 4.420 4.120 -0.185 0.000 0.311 266 V C -1.344 174.634 176.094 -0.194 0.000 1.104 266 V CA -1.102 61.131 62.300 -0.111 0.000 0.954 266 V CB 1.764 33.565 31.823 -0.036 0.000 1.022 266 V HN 0.732 nan 8.190 nan 0.000 0.427 267 W N 3.619 124.912 121.300 -0.012 0.000 2.361 267 W HA 0.738 5.286 4.660 -0.187 0.000 0.309 267 W C -0.501 176.006 176.519 -0.020 0.000 1.122 267 W CA -0.307 57.030 57.345 -0.013 0.000 1.208 267 W CB 1.252 30.705 29.460 -0.013 0.000 1.246 267 W HN 0.335 nan 8.180 nan 0.000 0.490 268 L N 6.475 127.826 121.223 0.213 0.000 2.313 268 L HA 0.407 4.636 4.340 -0.185 0.000 0.283 268 L C -1.811 175.132 176.870 0.122 0.000 1.013 268 L CA -2.286 52.622 54.840 0.114 0.000 0.816 268 L CB 1.659 43.743 42.059 0.042 0.000 1.236 268 L HN 0.168 nan 8.230 nan 0.000 0.419 269 P HA 0.056 nan 4.420 nan 0.000 0.241 269 P C -0.615 176.712 177.300 0.046 0.000 1.760 269 P CA 0.094 63.234 63.100 0.067 0.000 1.081 269 P CB 0.001 31.738 31.700 0.062 0.000 1.975 270 V N -0.171 119.770 119.914 0.045 0.000 2.823 270 V HA 0.497 4.506 4.120 -0.185 0.000 0.312 270 V C 0.093 176.201 176.094 0.024 0.000 1.072 270 V CA -1.645 60.665 62.300 0.017 0.000 0.937 270 V CB 2.076 33.894 31.823 -0.009 0.000 1.013 270 V HN 0.337 nan 8.190 nan 0.000 0.430 271 E N 2.157 122.362 120.200 0.008 0.000 2.442 271 E HA 0.116 4.355 4.350 -0.185 0.000 0.262 271 E C 0.575 177.188 176.600 0.021 0.000 1.004 271 E CA 0.420 56.827 56.400 0.011 0.000 0.928 271 E CB 1.006 30.705 29.700 -0.002 0.000 0.937 271 E HN 1.009 nan 8.360 nan 0.000 0.446 272 S N 3.062 118.781 115.700 0.030 0.000 2.557 272 S HA 0.014 4.373 4.470 -0.185 0.000 0.223 272 S C 1.560 176.177 174.600 0.028 0.000 0.969 272 S CA -0.087 58.136 58.200 0.038 0.000 0.927 272 S CB 0.045 63.281 63.200 0.059 0.000 0.806 272 S HN 0.680 nan 8.310 nan 0.000 0.489 273 R N 2.321 122.833 120.500 0.020 0.000 2.196 273 R HA -0.218 4.010 4.340 -0.185 0.000 0.244 273 R C 0.135 176.446 176.300 0.019 0.000 1.121 273 R CA 2.460 58.570 56.100 0.017 0.000 0.930 273 R CB -0.482 29.826 30.300 0.013 0.000 0.890 273 R HN 0.399 nan 8.270 nan 0.000 0.435 274 D N 0.342 120.754 120.400 0.020 0.000 2.615 274 D HA 0.083 4.611 4.640 -0.185 0.000 0.236 274 D C -0.871 175.442 176.300 0.022 0.000 1.233 274 D CA -0.021 53.992 54.000 0.021 0.000 0.829 274 D CB 0.923 41.736 40.800 0.022 0.000 1.024 274 D HN 0.012 nan 8.370 nan 0.000 0.490 275 V N 0.952 120.880 119.914 0.023 0.000 2.394 275 V HA 0.246 4.255 4.120 -0.185 0.000 0.282 275 V C -0.699 175.407 176.094 0.019 0.000 1.031 275 V CA -0.323 61.990 62.300 0.021 0.000 0.881 275 V CB 1.855 33.691 31.823 0.022 0.000 0.982 275 V HN -0.004 nan 8.190 nan 0.000 0.451 276 Q N 4.546 124.355 119.800 0.015 0.000 2.316 276 Q HA 0.503 4.731 4.340 -0.185 0.000 0.264 276 Q C -0.682 175.321 176.000 0.006 0.000 0.987 276 Q CA -0.779 55.032 55.803 0.012 0.000 0.852 276 Q CB 2.263 31.009 28.738 0.012 0.000 1.287 276 Q HN 0.734 nan 8.270 nan 0.000 0.448 277 V N 2.045 121.961 119.914 0.004 0.000 2.720 277 V HA -0.004 4.005 4.120 -0.185 0.000 0.307 277 V C 1.415 177.504 176.094 -0.008 0.000 1.071 277 V CA 1.877 64.173 62.300 -0.007 0.000 1.199 277 V CB 0.288 32.109 31.823 -0.004 0.000 0.900 277 V HN 1.184 nan 8.190 nan 0.000 0.494 278 G N 2.901 111.691 108.800 -0.016 0.000 2.225 278 G HA2 -0.129 3.720 3.960 -0.185 0.000 0.254 278 G HA3 -0.129 3.720 3.960 -0.185 0.000 0.254 278 G C 0.471 175.368 174.900 -0.006 0.000 0.988 278 G CA 0.217 45.310 45.100 -0.012 0.000 0.625 278 G HN 1.672 nan 8.290 nan 0.000 0.527 279 A N 0.183 123.002 122.820 -0.002 0.000 2.445 279 A HA 0.531 4.739 4.320 -0.185 0.000 0.242 279 A C 0.435 178.024 177.584 0.009 0.000 1.075 279 A CA 0.096 52.137 52.037 0.006 0.000 0.777 279 A CB 0.195 19.202 19.000 0.012 0.000 1.013 279 A HN 0.371 nan 8.150 nan 0.000 0.493 280 N N 1.743 120.452 118.700 0.016 0.000 2.419 280 N HA 0.488 5.117 4.740 -0.185 0.000 0.264 280 N C -0.513 175.020 175.510 0.038 0.000 1.031 280 N CA 0.340 53.403 53.050 0.022 0.000 0.951 280 N CB 1.083 39.581 38.487 0.019 0.000 1.101 280 N HN 0.638 nan 8.380 nan 0.000 0.488 281 M N -0.221 119.409 119.600 0.050 0.000 2.719 281 M HA 0.318 4.687 4.480 -0.185 0.000 0.291 281 M C -0.170 176.201 176.300 0.117 0.000 1.264 281 M CA -0.850 54.500 55.300 0.084 0.000 0.811 281 M CB 1.993 34.641 32.600 0.080 0.000 1.756 281 M HN 0.199 nan 8.290 nan 0.000 0.464 282 S N 1.298 117.114 115.700 0.193 0.000 2.437 282 S HA 0.611 4.970 4.470 -0.185 0.000 0.305 282 S C -1.253 173.572 174.600 0.375 0.000 1.109 282 S CA -0.754 57.603 58.200 0.263 0.000 1.099 282 S CB 0.658 64.003 63.200 0.242 0.000 1.004 282 S HN 0.603 nan 8.310 nan 0.000 0.475 283 L N 5.554 126.953 121.223 0.293 0.000 2.264 283 L HA 0.769 4.998 4.340 -0.185 0.000 0.289 283 L C 0.396 177.454 176.870 0.313 0.000 1.044 283 L CA -0.298 54.697 54.840 0.258 0.000 0.807 283 L CB 0.595 42.734 42.059 0.134 0.000 1.192 283 L HN 0.759 nan 8.230 nan 0.000 0.425 284 G N 5.074 114.103 108.800 0.382 0.000 2.356 284 G HA2 0.598 4.447 3.960 -0.185 0.000 0.322 284 G HA3 0.598 4.447 3.960 -0.185 0.000 0.322 284 G C -1.490 173.488 174.900 0.130 0.000 1.125 284 G CA -0.389 44.833 45.100 0.203 0.000 0.885 284 G HN 0.573 nan 8.290 nan 0.000 0.467 285 I N 0.834 121.367 120.570 -0.062 0.000 2.611 285 I HA 0.377 4.436 4.170 -0.185 0.000 0.287 285 I C -0.057 176.005 176.117 -0.092 0.000 1.184 285 I CA -0.803 60.514 61.300 0.028 0.000 1.054 285 I CB 1.516 39.543 38.000 0.045 0.000 1.257 285 I HN 0.536 nan 8.210 nan 0.000 0.435 286 R N 7.540 127.983 120.500 -0.095 0.000 2.590 286 R HA 0.215 4.444 4.340 -0.185 0.000 0.274 286 R C -1.755 174.424 176.300 -0.202 0.000 1.061 286 R CA -1.077 54.845 56.100 -0.296 0.000 1.081 286 R CB 0.085 29.975 30.300 -0.685 0.000 0.984 286 R HN 0.420 nan 8.270 nan 0.000 0.448 287 P HA -0.202 nan 4.420 nan 0.000 0.216 287 P C 0.217 177.482 177.300 -0.058 0.000 1.153 287 P CA 1.420 64.471 63.100 -0.083 0.000 0.858 287 P CB 0.259 31.879 31.700 -0.133 0.000 0.789 288 E N -2.178 117.933 120.200 -0.148 0.000 2.347 288 E HA -0.148 4.091 4.350 -0.185 0.000 0.196 288 E C 1.307 177.981 176.600 0.124 0.000 1.008 288 E CA 0.932 57.293 56.400 -0.066 0.000 0.852 288 E CB -0.925 28.740 29.700 -0.058 0.000 0.783 288 E HN 0.577 nan 8.360 nan 0.000 0.505 289 H N -0.546 118.575 119.070 0.084 0.000 2.575 289 H HA 0.227 4.677 4.556 -0.177 0.000 0.267 289 H C 0.183 175.577 175.328 0.111 0.000 0.966 289 H CA -0.677 55.428 56.048 0.095 0.000 1.165 289 H CB 0.438 30.247 29.762 0.078 0.000 1.433 289 H HN 0.027 nan 8.280 nan 0.000 0.544 290 L N 1.964 123.351 121.223 0.273 0.000 2.452 290 L HA 0.105 4.334 4.340 -0.185 0.000 0.267 290 L C -0.155 176.874 176.870 0.266 0.000 1.188 290 L CA -0.157 54.824 54.840 0.236 0.000 0.821 290 L CB 0.915 43.135 42.059 0.268 0.000 1.102 290 L HN 0.124 nan 8.230 nan 0.000 0.470 291 L N 4.033 125.326 121.223 0.115 0.000 2.334 291 L HA 0.268 4.496 4.340 -0.185 0.000 0.277 291 L C -1.175 175.705 176.870 0.016 0.000 1.075 291 L CA -1.704 53.191 54.840 0.091 0.000 0.804 291 L CB 1.090 43.168 42.059 0.031 0.000 1.174 291 L HN 0.443 nan 8.230 nan 0.000 0.438 292 P HA -0.264 nan 4.420 nan 0.000 0.217 292 P C 0.871 178.093 177.300 -0.130 0.000 1.158 292 P CA 1.847 64.986 63.100 0.064 0.000 0.887 292 P CB 0.483 32.248 31.700 0.107 0.000 0.792 293 S N -4.306 111.323 115.700 -0.118 0.000 2.612 293 S HA -0.040 4.319 4.470 -0.185 0.000 0.096 293 S C 0.890 175.431 174.600 -0.098 0.000 0.601 293 S CA 0.390 58.490 58.200 -0.167 0.000 1.518 293 S CB -1.195 61.873 63.200 -0.221 0.000 0.932 293 S HN -0.055 nan 8.310 nan 0.000 0.265 294 D N 0.963 121.326 120.400 -0.061 0.000 2.716 294 D HA 0.280 4.808 4.640 -0.185 0.000 0.273 294 D C 1.772 178.054 176.300 -0.031 0.000 1.024 294 D CA 1.153 55.129 54.000 -0.041 0.000 0.944 294 D CB 0.006 40.795 40.800 -0.019 0.000 1.186 294 D HN 0.531 nan 8.370 nan 0.000 0.485 295 I N 0.230 120.786 120.570 -0.023 0.000 2.546 295 I HA 0.165 4.223 4.170 -0.185 0.000 0.255 295 I C 1.242 177.343 176.117 -0.026 0.000 1.163 295 I CA 1.172 62.462 61.300 -0.016 0.000 1.457 295 I CB -0.182 37.816 38.000 -0.003 0.000 1.092 295 I HN 0.043 nan 8.210 nan 0.000 0.434 296 A N 1.013 123.807 122.820 -0.043 0.000 5.483 296 A HA -0.432 3.777 4.320 -0.185 0.000 0.309 296 A C 0.925 178.487 177.584 -0.037 0.000 1.898 296 A CA 1.483 53.490 52.037 -0.050 0.000 0.716 296 A CB -2.075 16.898 19.000 -0.045 0.000 1.309 296 A HN 0.788 nan 8.150 nan 0.000 0.380 297 D N -3.627 116.755 120.400 -0.029 0.000 2.956 297 D HA 0.099 4.627 4.640 -0.185 0.000 0.223 297 D C -0.427 175.861 176.300 -0.020 0.000 1.102 297 D CA 1.584 55.574 54.000 -0.018 0.000 0.797 297 D CB -1.246 39.546 40.800 -0.013 0.000 1.094 297 D HN 1.924 nan 8.370 nan 0.000 0.438 298 V N 0.718 120.614 119.914 -0.029 0.000 5.601 298 V HA 0.043 4.052 4.120 -0.185 0.000 0.257 298 V C 0.208 176.283 176.094 -0.032 0.000 1.008 298 V CA -0.643 61.645 62.300 -0.020 0.000 1.564 298 V CB -0.165 31.649 31.823 -0.014 0.000 0.152 298 V HN 0.224 nan 8.190 nan 0.000 0.436 299 I N 2.757 123.308 120.570 -0.032 0.000 2.834 299 I HA 0.545 4.604 4.170 -0.185 0.000 0.305 299 I C -0.143 175.944 176.117 -0.050 0.000 1.008 299 I CA -0.648 60.619 61.300 -0.055 0.000 1.273 299 I CB 1.400 39.365 38.000 -0.058 0.000 1.432 299 I HN 0.251 nan 8.210 nan 0.000 0.557 300 L N 3.535 124.719 121.223 -0.064 0.000 2.446 300 L HA 0.442 4.671 4.340 -0.185 0.000 0.268 300 L C -0.660 176.174 176.870 -0.059 0.000 0.975 300 L CA -0.266 54.545 54.840 -0.049 0.000 0.848 300 L CB 1.721 43.755 42.059 -0.041 0.000 1.225 300 L HN 0.625 nan 8.230 nan 0.000 0.410 301 E N 2.184 122.360 120.200 -0.040 0.000 2.238 301 E HA 0.805 5.044 4.350 -0.185 0.000 0.267 301 E C -0.773 175.829 176.600 0.002 0.000 0.887 301 E CA -0.483 55.898 56.400 -0.033 0.000 0.769 301 E CB 2.661 32.335 29.700 -0.043 0.000 1.187 301 E HN 0.655 nan 8.360 nan 0.000 0.416 302 G N 2.238 111.056 108.800 0.031 0.000 2.650 302 G HA2 0.186 4.035 3.960 -0.185 0.000 0.310 302 G HA3 0.186 4.035 3.960 -0.185 0.000 0.310 302 G C -1.488 173.453 174.900 0.069 0.000 1.270 302 G CA -0.682 44.445 45.100 0.044 0.000 0.810 302 G HN 0.548 nan 8.290 nan 0.000 0.493 303 E N -0.076 120.161 120.200 0.061 0.000 2.191 303 E HA 0.523 4.762 4.350 -0.185 0.000 0.278 303 E C -0.534 176.104 176.600 0.063 0.000 0.972 303 E CA -0.611 55.826 56.400 0.061 0.000 0.804 303 E CB 1.872 31.597 29.700 0.041 0.000 1.110 303 E HN 0.217 nan 8.360 nan 0.000 0.394 304 V N 4.906 124.855 119.914 0.059 0.000 2.585 304 V HA -0.047 3.962 4.120 -0.185 0.000 0.296 304 V C 0.866 176.973 176.094 0.023 0.000 1.035 304 V CA 0.131 62.448 62.300 0.028 0.000 1.084 304 V CB 1.136 32.951 31.823 -0.014 0.000 0.953 304 V HN 0.806 nan 8.190 nan 0.000 0.483 305 Q N 3.359 123.179 119.800 0.033 0.000 2.481 305 Q HA 0.293 4.522 4.340 -0.185 0.000 0.219 305 Q C -0.112 175.879 176.000 -0.016 0.000 0.920 305 Q CA 0.753 56.568 55.803 0.020 0.000 0.915 305 Q CB 1.000 29.765 28.738 0.046 0.000 1.057 305 Q HN 0.580 nan 8.270 nan 0.000 0.581 306 V N 0.916 120.820 119.914 -0.016 0.000 2.841 306 V HA 0.475 4.484 4.120 -0.185 0.000 0.310 306 V C -0.824 175.237 176.094 -0.056 0.000 1.090 306 V CA -0.822 61.419 62.300 -0.098 0.000 0.930 306 V CB 2.611 34.247 31.823 -0.311 0.000 1.014 306 V HN -0.154 nan 8.190 nan 0.000 0.425 307 V N 3.308 123.181 119.914 -0.069 0.000 2.483 307 V HA 0.490 4.499 4.120 -0.185 0.000 0.297 307 V C -0.470 175.591 176.094 -0.056 0.000 1.027 307 V CA -0.597 61.670 62.300 -0.055 0.000 0.855 307 V CB 1.803 33.587 31.823 -0.065 0.000 0.995 307 V HN 0.956 nan 8.190 nan 0.000 0.424 308 E N 3.853 124.029 120.200 -0.039 0.000 2.114 308 E HA 0.390 4.629 4.350 -0.185 0.000 0.266 308 E C -0.916 175.662 176.600 -0.037 0.000 0.896 308 E CA -0.731 55.645 56.400 -0.040 0.000 0.750 308 E CB 1.510 31.192 29.700 -0.030 0.000 1.121 308 E HN 0.500 nan 8.360 nan 0.000 0.413 309 Q N 3.187 122.965 119.800 -0.036 0.000 2.337 309 Q HA 0.201 4.430 4.340 -0.185 0.000 0.255 309 Q C 0.437 176.420 176.000 -0.030 0.000 0.997 309 Q CA 0.090 55.874 55.803 -0.032 0.000 0.925 309 Q CB 1.043 29.765 28.738 -0.027 0.000 1.212 309 Q HN 0.656 nan 8.270 nan 0.000 0.436 310 L N 0.368 121.572 121.223 -0.032 0.000 2.728 310 L HA 0.212 4.441 4.340 -0.185 0.000 0.238 310 L C 1.276 178.130 176.870 -0.027 0.000 1.143 310 L CA 0.313 55.135 54.840 -0.030 0.000 0.937 310 L CB 0.114 42.153 42.059 -0.034 0.000 1.225 310 L HN 0.902 nan 8.230 nan 0.000 0.507 311 G N 2.105 110.890 108.800 -0.025 0.000 4.526 311 G HA2 -0.423 3.426 3.960 -0.185 0.000 0.217 311 G HA3 -0.423 3.426 3.960 -0.185 0.000 0.217 311 G C 1.007 175.894 174.900 -0.021 0.000 1.428 311 G CA 0.494 45.582 45.100 -0.020 0.000 0.928 311 G HN 0.479 nan 8.290 nan 0.000 0.639 312 N N 2.987 121.673 118.700 -0.025 0.000 2.396 312 N HA 0.065 4.694 4.740 -0.185 0.000 0.180 312 N C 0.729 176.219 175.510 -0.033 0.000 1.028 312 N CA 1.991 55.025 53.050 -0.026 0.000 0.893 312 N CB -0.073 38.397 38.487 -0.028 0.000 0.967 312 N HN 0.967 nan 8.380 nan 0.000 0.440 313 E N -1.580 118.596 120.200 -0.040 0.000 2.447 313 E HA 0.428 4.667 4.350 -0.185 0.000 0.279 313 E C -1.626 174.938 176.600 -0.060 0.000 1.053 313 E CA -0.958 55.408 56.400 -0.056 0.000 0.840 313 E CB 1.142 30.798 29.700 -0.072 0.000 1.409 313 E HN -0.142 nan 8.360 nan 0.000 0.461 314 T N 1.160 115.664 114.554 -0.083 0.000 2.841 314 T HA 0.333 4.572 4.350 -0.185 0.000 0.285 314 T C -0.975 173.655 174.700 -0.116 0.000 0.991 314 T CA -0.670 61.382 62.100 -0.081 0.000 0.966 314 T CB 1.440 70.267 68.868 -0.067 0.000 0.962 314 T HN 0.357 nan 8.240 nan 0.000 0.438 315 Q N 2.514 122.270 119.800 -0.073 0.000 2.322 315 Q HA 0.601 4.829 4.340 -0.185 0.000 0.265 315 Q C -0.816 175.198 176.000 0.023 0.000 0.985 315 Q CA -0.522 55.251 55.803 -0.050 0.000 0.849 315 Q CB 1.925 30.662 28.738 -0.002 0.000 1.274 315 Q HN 0.597 nan 8.270 nan 0.000 0.449 316 I N 2.226 122.811 120.570 0.025 0.000 2.406 316 I HA 0.289 4.347 4.170 -0.185 0.000 0.290 316 I C -0.360 175.824 176.117 0.111 0.000 0.999 316 I CA -0.677 60.654 61.300 0.052 0.000 1.124 316 I CB 1.367 39.310 38.000 -0.094 0.000 1.289 316 I HN 0.491 nan 8.210 nan 0.000 0.441 317 H N 7.162 126.215 119.070 -0.028 0.000 2.556 317 H HA 0.519 4.979 4.556 -0.160 0.000 0.310 317 H C -0.656 174.672 175.328 0.001 0.000 1.057 317 H CA -0.486 55.560 56.048 -0.004 0.000 1.264 317 H CB 1.472 31.227 29.762 -0.013 0.000 1.404 317 H HN 0.369 nan 8.280 nan 0.000 0.462 318 I N 2.484 123.105 120.570 0.086 0.000 2.474 318 I HA 0.140 4.198 4.170 -0.185 0.000 0.294 318 I C 0.096 176.249 176.117 0.061 0.000 1.005 318 I CA -0.676 60.669 61.300 0.076 0.000 1.113 318 I CB 2.323 40.377 38.000 0.092 0.000 1.289 318 I HN 0.430 nan 8.210 nan 0.000 0.436 319 Q N 5.479 125.313 119.800 0.057 0.000 2.430 319 Q HA 0.410 4.639 4.340 -0.185 0.000 0.245 319 Q C -1.142 174.880 176.000 0.036 0.000 1.021 319 Q CA -0.849 54.980 55.803 0.044 0.000 0.867 319 Q CB 0.900 29.663 28.738 0.040 0.000 1.210 319 Q HN 0.523 nan 8.270 nan 0.000 0.487 320 I N 7.315 127.903 120.570 0.030 0.000 2.436 320 I HA 0.139 4.198 4.170 -0.185 0.000 0.289 320 I C -1.987 174.141 176.117 0.018 0.000 1.083 320 I CA -2.240 59.073 61.300 0.022 0.000 1.372 320 I CB 1.142 39.151 38.000 0.015 0.000 1.408 320 I HN 0.526 nan 8.210 nan 0.000 0.516 321 P HA 0.022 nan 4.420 nan 0.000 0.229 321 P C -0.125 177.181 177.300 0.010 0.000 1.485 321 P CA 0.733 63.841 63.100 0.013 0.000 1.217 321 P CB 0.154 31.860 31.700 0.011 0.000 1.852 322 S N -0.397 115.311 115.700 0.012 0.000 5.361 322 S HA 0.038 4.397 4.470 -0.185 0.000 0.140 322 S C 0.241 174.849 174.600 0.014 0.000 1.100 322 S CA -0.324 57.882 58.200 0.011 0.000 1.373 322 S CB -0.257 62.948 63.200 0.008 0.000 1.803 322 S HN 0.332 nan 8.310 nan 0.000 0.495 323 I N 2.356 122.936 120.570 0.018 0.000 2.676 323 I HA 0.888 4.946 4.170 -0.185 0.000 0.309 323 I C 0.092 176.224 176.117 0.025 0.000 0.990 323 I CA -0.699 60.615 61.300 0.023 0.000 1.168 323 I CB 0.456 38.472 38.000 0.027 0.000 1.343 323 I HN 0.350 nan 8.210 nan 0.000 0.482 324 R N 2.855 123.372 120.500 0.027 0.000 2.546 324 R HA 0.690 4.918 4.340 -0.185 0.000 0.266 324 R C 0.409 176.729 176.300 0.034 0.000 1.086 324 R CA 0.387 56.504 56.100 0.028 0.000 1.160 324 R CB -1.184 29.131 30.300 0.025 0.000 1.138 324 R HN 2.288 nan 8.270 nan 0.000 0.567 325 Q N 1.570 121.392 119.800 0.036 0.000 2.667 325 Q HA -0.102 4.127 4.340 -0.185 0.000 0.210 325 Q C -0.377 175.646 176.000 0.038 0.000 1.417 325 Q CA 0.522 56.349 55.803 0.042 0.000 0.607 325 Q CB -2.478 26.288 28.738 0.047 0.000 0.739 325 Q HN 1.144 nan 8.270 nan 0.000 0.315 326 N N 0.273 119.002 118.700 0.048 0.000 2.283 326 N HA 0.323 4.951 4.740 -0.185 0.000 0.236 326 N C 0.277 175.784 175.510 -0.005 0.000 1.252 326 N CA -0.050 53.026 53.050 0.042 0.000 0.856 326 N CB 0.435 38.980 38.487 0.096 0.000 1.099 326 N HN 0.835 nan 8.380 nan 0.000 0.444 327 L N 1.727 122.943 121.223 -0.013 0.000 2.292 327 L HA 0.272 4.501 4.340 -0.185 0.000 0.284 327 L C -0.578 176.232 176.870 -0.101 0.000 1.065 327 L CA -0.511 54.305 54.840 -0.040 0.000 0.806 327 L CB 1.402 43.458 42.059 -0.005 0.000 1.175 327 L HN 0.233 nan 8.230 nan 0.000 0.431 328 V N 5.498 125.313 119.914 -0.165 0.000 2.394 328 V HA 0.301 4.310 4.120 -0.185 0.000 0.282 328 V C -0.886 175.183 176.094 -0.042 0.000 1.031 328 V CA -0.606 61.537 62.300 -0.261 0.000 0.881 328 V CB 1.056 32.652 31.823 -0.377 0.000 0.982 328 V HN 0.629 nan 8.190 nan 0.000 0.451 329 Y N 5.657 125.875 120.300 -0.137 0.000 2.425 329 Y HA 0.707 5.244 4.550 -0.022 0.000 0.344 329 Y C -0.151 175.723 175.900 -0.044 0.000 0.969 329 Y CA -1.282 56.787 58.100 -0.052 0.000 1.052 329 Y CB 1.606 40.082 38.460 0.027 0.000 1.215 329 Y HN 0.593 nan 8.280 nan 0.000 0.451 330 R N 4.493 124.598 120.500 -0.658 0.000 2.562 330 R HA 0.467 4.696 4.340 -0.185 0.000 0.298 330 R C -1.463 174.360 176.300 -0.794 0.000 0.961 330 R CA -0.998 54.760 56.100 -0.571 0.000 0.881 330 R CB 2.203 32.332 30.300 -0.285 0.000 1.159 330 R HN 0.750 nan 8.270 nan 0.000 0.450 331 Q N 2.247 121.730 119.800 -0.528 0.000 2.289 331 Q HA 0.222 4.450 4.340 -0.185 0.000 0.270 331 Q C -1.110 174.810 176.000 -0.134 0.000 1.038 331 Q CA -0.769 54.848 55.803 -0.310 0.000 0.812 331 Q CB 1.885 30.503 28.738 -0.200 0.000 1.300 331 Q HN 0.505 nan 8.270 nan 0.000 0.427 332 N N 2.773 121.430 118.700 -0.071 0.000 2.374 332 N HA -0.036 4.593 4.740 -0.185 0.000 0.241 332 N C -0.055 175.442 175.510 -0.021 0.000 1.262 332 N CA 1.439 54.465 53.050 -0.039 0.000 0.880 332 N CB 0.497 38.974 38.487 -0.017 0.000 1.105 332 N HN 0.912 nan 8.380 nan 0.000 0.438 333 D N -0.052 120.336 120.400 -0.020 0.000 3.496 333 D HA -0.255 4.274 4.640 -0.185 0.000 0.238 333 D C -1.209 175.084 176.300 -0.012 0.000 1.707 333 D CA 0.781 54.775 54.000 -0.010 0.000 1.150 333 D CB -0.455 40.347 40.800 0.003 0.000 0.759 333 D HN 0.119 nan 8.370 nan 0.000 0.936 334 V N 0.677 120.590 119.914 -0.001 0.000 2.370 334 V HA 0.550 4.559 4.120 -0.185 0.000 0.283 334 V C 0.102 176.205 176.094 0.015 0.000 1.023 334 V CA -0.699 61.600 62.300 -0.001 0.000 0.857 334 V CB 1.411 33.234 31.823 0.000 0.000 0.985 334 V HN 0.412 nan 8.190 nan 0.000 0.443 335 V N 6.605 126.525 119.914 0.011 0.000 2.417 335 V HA 0.434 4.443 4.120 -0.185 0.000 0.291 335 V C -0.105 175.998 176.094 0.015 0.000 1.024 335 V CA -0.548 61.773 62.300 0.036 0.000 0.861 335 V CB 1.695 33.547 31.823 0.047 0.000 0.985 335 V HN 0.658 nan 8.190 nan 0.000 0.436 336 L N 6.691 127.935 121.223 0.036 0.000 2.288 336 L HA 0.606 4.834 4.340 -0.185 0.000 0.283 336 L C -0.412 176.477 176.870 0.032 0.000 1.072 336 L CA -0.421 54.434 54.840 0.024 0.000 0.862 336 L CB 0.878 42.954 42.059 0.028 0.000 1.245 336 L HN 0.606 nan 8.230 nan 0.000 0.432 337 V N -0.994 118.917 119.914 -0.005 0.000 2.841 337 V HA 0.605 4.614 4.120 -0.185 0.000 0.310 337 V C -0.417 175.664 176.094 -0.023 0.000 1.090 337 V CA -0.899 61.397 62.300 -0.006 0.000 0.930 337 V CB 2.215 33.985 31.823 -0.088 0.000 1.014 337 V HN 0.380 nan 8.190 nan 0.000 0.425 338 E N 1.818 122.018 120.200 -0.000 0.000 2.283 338 E HA 0.409 4.648 4.350 -0.185 0.000 0.267 338 E C -0.274 176.320 176.600 -0.010 0.000 1.045 338 E CA -0.563 55.834 56.400 -0.005 0.000 0.884 338 E CB 1.197 30.901 29.700 0.007 0.000 1.106 338 E HN 0.846 nan 8.360 nan 0.000 0.408 339 E N -0.034 120.158 120.200 -0.013 0.000 2.360 339 E HA 0.351 4.590 4.350 -0.185 0.000 0.269 339 E C 0.640 177.241 176.600 0.003 0.000 1.022 339 E CA 0.238 56.631 56.400 -0.011 0.000 0.887 339 E CB 0.506 30.196 29.700 -0.018 0.000 0.990 339 E HN 0.773 nan 8.360 nan 0.000 0.426 340 G N 1.910 110.717 108.800 0.012 0.000 2.254 340 G HA2 -0.288 3.561 3.960 -0.185 0.000 0.225 340 G HA3 -0.288 3.561 3.960 -0.185 0.000 0.225 340 G C 0.471 175.390 174.900 0.031 0.000 1.003 340 G CA -0.132 44.979 45.100 0.019 0.000 0.622 340 G HN 0.821 nan 8.290 nan 0.000 0.507 341 A N 0.630 123.474 122.820 0.039 0.000 2.386 341 A HA 0.665 4.873 4.320 -0.185 0.000 0.246 341 A C 0.980 178.617 177.584 0.088 0.000 1.089 341 A CA 1.278 53.352 52.037 0.061 0.000 0.790 341 A CB 0.115 19.159 19.000 0.072 0.000 1.042 341 A HN 1.800 nan 8.150 nan 0.000 0.497 342 T N -1.159 113.451 114.554 0.095 0.000 2.845 342 T HA 0.595 4.834 4.350 -0.185 0.000 0.288 342 T C -0.747 174.062 174.700 0.182 0.000 0.980 342 T CA -0.193 61.969 62.100 0.102 0.000 1.071 342 T CB 0.463 69.362 68.868 0.051 0.000 0.941 342 T HN 0.542 nan 8.240 nan 0.000 0.487 343 F N 1.700 121.640 119.950 -0.016 0.000 2.569 343 F HA 0.682 5.081 4.527 -0.213 0.000 0.312 343 F C -0.659 175.103 175.800 -0.063 0.000 1.109 343 F CA -0.913 57.068 58.000 -0.032 0.000 0.919 343 F CB 1.822 40.810 39.000 -0.021 0.000 1.211 343 F HN 1.011 nan 8.300 nan 0.000 0.446 344 A N 6.394 128.873 122.820 -0.568 0.000 2.350 344 A HA 0.896 5.104 4.320 -0.185 0.000 0.324 344 A C -1.052 176.214 177.584 -0.530 0.000 1.118 344 A CA -0.572 51.231 52.037 -0.391 0.000 0.783 344 A CB 0.972 19.801 19.000 -0.285 0.000 1.236 344 A HN 0.854 nan 8.150 nan 0.000 0.457 345 I N -1.376 119.002 120.570 -0.321 0.000 3.264 345 I HA 0.961 5.020 4.170 -0.185 0.000 0.315 345 I C 0.098 176.104 176.117 -0.185 0.000 1.154 345 I CA -1.249 59.853 61.300 -0.329 0.000 0.962 345 I CB 2.278 40.047 38.000 -0.385 0.000 1.265 345 I HN 0.692 nan 8.210 nan 0.000 0.463 346 G N 1.674 110.393 108.800 -0.136 0.000 2.482 346 G HA2 0.639 4.488 3.960 -0.185 0.000 0.317 346 G HA3 0.639 4.488 3.960 -0.185 0.000 0.317 346 G C -1.916 172.967 174.900 -0.029 0.000 1.241 346 G CA -0.686 44.373 45.100 -0.069 0.000 0.967 346 G HN 0.564 nan 8.290 nan 0.000 0.482 347 L N 3.482 124.694 121.223 -0.018 0.000 2.272 347 L HA 0.561 4.790 4.340 -0.185 0.000 0.289 347 L C -2.082 174.788 176.870 0.001 0.000 1.032 347 L CA -2.263 52.578 54.840 0.002 0.000 0.810 347 L CB 1.723 43.781 42.059 -0.001 0.000 1.205 347 L HN 0.244 nan 8.230 nan 0.000 0.422 348 P HA 0.325 nan 4.420 nan 0.000 0.291 348 P C -2.505 174.769 177.300 -0.042 0.000 1.378 348 P CA -1.830 61.256 63.100 -0.022 0.000 0.853 348 P CB 1.354 33.040 31.700 -0.023 0.000 1.002 349 P HA -0.243 nan 4.420 nan 0.000 0.217 349 P C 1.051 178.303 177.300 -0.080 0.000 1.162 349 P CA 1.938 65.019 63.100 -0.032 0.000 0.901 349 P CB -0.116 31.583 31.700 -0.001 0.000 0.793 350 E N -1.417 118.684 120.200 -0.165 0.000 2.472 350 E HA -0.134 4.105 4.350 -0.185 0.000 0.200 350 E C 1.705 178.125 176.600 -0.299 0.000 1.046 350 E CA 0.862 57.080 56.400 -0.303 0.000 0.871 350 E CB -0.570 28.715 29.700 -0.693 0.000 0.806 350 E HN 0.144 nan 8.360 nan 0.000 0.533 351 R N -0.470 119.912 120.500 -0.198 0.000 2.335 351 R HA 0.261 4.490 4.340 -0.185 0.000 0.210 351 R C -0.394 175.859 176.300 -0.078 0.000 0.892 351 R CA -0.054 55.954 56.100 -0.153 0.000 1.048 351 R CB 0.216 30.444 30.300 -0.120 0.000 1.067 351 R HN 0.129 nan 8.270 nan 0.000 0.524 352 C N 1.018 120.282 119.300 -0.061 0.000 2.601 352 C HA 0.304 4.653 4.460 -0.185 0.000 0.409 352 C C 0.146 175.080 174.990 -0.092 0.000 1.293 352 C CA -0.530 58.492 59.018 0.006 0.000 2.101 352 C CB -0.096 27.657 27.740 0.022 0.000 2.639 352 C HN 0.449 nan 8.230 nan 0.000 0.592 353 H N 0.682 119.759 119.070 0.011 0.000 2.567 353 H HA 0.745 5.187 4.556 -0.190 0.000 0.345 353 H C -0.590 174.626 175.328 -0.188 0.000 1.169 353 H CA -0.555 55.429 56.048 -0.106 0.000 1.227 353 H CB 0.984 30.712 29.762 -0.056 0.000 1.607 353 H HN 0.462 nan 8.280 nan 0.000 0.534 354 L N 2.654 123.690 121.223 -0.312 0.000 2.439 354 L HA 0.437 4.666 4.340 -0.185 0.000 0.270 354 L C -1.856 174.754 176.870 -0.433 0.000 0.972 354 L CA -0.343 54.368 54.840 -0.215 0.000 0.836 354 L CB 0.481 42.492 42.059 -0.080 0.000 1.255 354 L HN 0.458 nan 8.230 nan 0.000 0.404 355 F N 3.411 123.441 119.950 0.132 0.000 2.469 355 F HA 0.642 5.055 4.527 -0.191 0.000 0.332 355 F C 0.682 176.518 175.800 0.060 0.000 1.103 355 F CA -0.730 57.328 58.000 0.097 0.000 0.979 355 F CB 1.367 40.419 39.000 0.086 0.000 1.137 355 F HN 0.306 nan 8.300 nan 0.000 0.463 356 R N 0.898 121.520 120.500 0.203 0.000 2.649 356 R HA 0.110 4.339 4.340 -0.185 0.000 0.270 356 R C 1.176 177.544 176.300 0.113 0.000 1.105 356 R CA -0.593 55.580 56.100 0.122 0.000 1.193 356 R CB 0.514 30.866 30.300 0.087 0.000 1.120 356 R HN 0.786 nan 8.270 nan 0.000 0.561 357 E N 1.032 121.274 120.200 0.070 0.000 2.267 357 E HA -0.202 4.037 4.350 -0.185 0.000 0.197 357 E C 0.548 177.169 176.600 0.035 0.000 0.998 357 E CA 1.439 57.867 56.400 0.046 0.000 0.830 357 E CB 0.115 29.834 29.700 0.030 0.000 0.751 357 E HN 0.544 nan 8.360 nan 0.000 0.491 358 D N -1.704 118.724 120.400 0.046 0.000 2.328 358 D HA 0.021 4.549 4.640 -0.185 0.000 0.226 358 D C 1.285 177.611 176.300 0.043 0.000 1.066 358 D CA 0.777 54.797 54.000 0.034 0.000 0.861 358 D CB 0.461 41.280 40.800 0.033 0.000 0.912 358 D HN 0.301 nan 8.370 nan 0.000 0.521 359 G N 0.832 109.673 108.800 0.070 0.000 2.241 359 G HA2 -0.304 3.545 3.960 -0.185 0.000 0.244 359 G HA3 -0.304 3.545 3.960 -0.185 0.000 0.244 359 G C 0.602 175.630 174.900 0.214 0.000 0.998 359 G CA 0.455 45.602 45.100 0.079 0.000 0.621 359 G HN 0.717 nan 8.290 nan 0.000 0.519 360 T N -0.152 114.514 114.554 0.186 0.000 2.930 360 T HA 0.658 4.897 4.350 -0.185 0.000 0.306 360 T C 0.488 175.345 174.700 0.262 0.000 1.045 360 T CA 0.610 62.833 62.100 0.205 0.000 1.134 360 T CB 1.946 70.884 68.868 0.117 0.000 0.961 360 T HN 1.744 nan 8.240 nan 0.000 0.545 361 A N 1.510 124.469 122.820 0.232 0.000 2.303 361 A HA 0.548 4.757 4.320 -0.185 0.000 0.317 361 A C 0.344 177.911 177.584 -0.029 0.000 1.149 361 A CA -0.963 51.073 52.037 -0.001 0.000 0.822 361 A CB 0.425 19.391 19.000 -0.057 0.000 1.131 361 A HN 1.051 nan 8.150 nan 0.000 0.493 362 C N 2.314 121.550 119.300 -0.106 0.000 2.289 362 C HA 0.396 4.745 4.460 -0.185 0.000 0.340 362 C C 1.040 176.005 174.990 -0.041 0.000 1.152 362 C CA -0.498 58.492 59.018 -0.048 0.000 1.650 362 C CB -1.475 26.237 27.740 -0.046 0.000 2.203 362 C HN 0.938 nan 8.230 nan 0.000 0.511 363 R N 3.436 123.930 120.500 -0.009 0.000 2.912 363 R HA -0.098 4.130 4.340 -0.185 0.000 0.308 363 R C 0.368 176.662 176.300 -0.011 0.000 0.787 363 R CA 0.897 56.995 56.100 -0.004 0.000 1.117 363 R CB -0.125 30.159 30.300 -0.028 0.000 0.893 363 R HN 0.671 nan 8.270 nan 0.000 0.401 364 R N 4.083 124.603 120.500 0.033 0.000 2.679 364 R HA -0.006 4.222 4.340 -0.185 0.000 0.268 364 R C 0.703 177.015 176.300 0.019 0.000 1.044 364 R CA 0.106 56.236 56.100 0.050 0.000 1.105 364 R CB 0.391 30.773 30.300 0.137 0.000 0.989 364 R HN 0.665 nan 8.270 nan 0.000 0.447 365 L N 0.886 122.131 121.223 0.037 0.000 2.609 365 L HA 0.107 4.335 4.340 -0.185 0.000 0.230 365 L C 0.636 177.534 176.870 0.047 0.000 1.087 365 L CA -0.170 54.674 54.840 0.007 0.000 0.874 365 L CB -0.041 42.021 42.059 0.006 0.000 1.114 365 L HN 0.589 nan 8.230 nan 0.000 0.488 366 H N 2.451 121.531 119.070 0.016 0.000 3.004 366 H HA 0.065 4.511 4.556 -0.184 0.000 0.316 366 H C -0.069 175.291 175.328 0.054 0.000 1.014 366 H CA 0.011 56.067 56.048 0.013 0.000 1.454 366 H CB 0.507 30.263 29.762 -0.012 0.000 1.472 366 H HN -0.207 nan 8.280 nan 0.000 0.571 367 K N 4.938 125.035 120.400 -0.505 0.000 2.322 367 K HA 0.130 4.339 4.320 -0.185 0.000 0.283 367 K C -0.189 176.126 176.600 -0.475 0.000 1.042 367 K CA -0.126 55.960 56.287 -0.335 0.000 0.958 367 K CB 0.732 33.083 32.500 -0.247 0.000 0.984 367 K HN 0.699 nan 8.250 nan 0.000 0.473 368 E N 3.926 123.991 120.200 -0.225 0.000 2.176 368 E HA 0.266 4.505 4.350 -0.185 0.000 0.267 368 E C -2.257 174.207 176.600 -0.228 0.000 0.893 368 E CA -2.005 54.183 56.400 -0.352 0.000 0.761 368 E CB 1.767 30.954 29.700 -0.855 0.000 1.133 368 E HN 0.328 nan 8.360 nan 0.000 0.409 369 P HA 0.047 nan 4.420 nan 0.000 0.264 369 P C 0.644 177.954 177.300 0.018 0.000 1.193 369 P CA 0.539 63.615 63.100 -0.041 0.000 0.763 369 P CB 0.874 32.566 31.700 -0.014 0.000 0.810 370 G N 1.524 110.352 108.800 0.045 0.000 2.352 370 G HA2 -0.146 3.702 3.960 -0.185 0.000 0.204 370 G HA3 -0.146 3.702 3.960 -0.185 0.000 0.204 370 G C -0.332 174.636 174.900 0.115 0.000 1.004 370 G CA -0.157 44.998 45.100 0.090 0.000 0.648 370 G HN 0.567 nan 8.290 nan 0.000 0.491 371 V N 1.386 121.377 119.914 0.127 0.000 2.628 371 V HA 0.757 4.766 4.120 -0.185 0.000 0.306 371 V C 1.437 177.601 176.094 0.116 0.000 1.045 371 V CA 0.211 62.614 62.300 0.172 0.000 0.905 371 V CB 1.384 33.402 31.823 0.326 0.000 0.997 371 V HN 0.779 nan 8.190 nan 0.000 0.436 372 A N 3.834 126.710 122.820 0.093 0.000 1.845 372 A HA 0.129 4.338 4.320 -0.185 0.000 0.215 372 A C 1.077 178.675 177.584 0.024 0.000 1.195 372 A CA 1.721 53.788 52.037 0.050 0.000 0.616 372 A CB -0.187 18.839 19.000 0.043 0.000 0.832 372 A HN 1.209 nan 8.150 nan 0.000 0.443 373 S N 0.000 115.708 115.700 0.014 0.000 2.498 373 S HA 0.000 4.359 4.470 -0.185 0.000 0.327 373 S CA 0.000 58.161 58.200 -0.066 0.000 1.107 373 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 373 S HN 0.000 nan 8.310 nan 0.000 0.517