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 3bij_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKGIALALGL NAVDPKHYGG WAGKLNACEA DAEDXAAIAA ERGFAVTTLX DATA SEQUENCE TKAATRAKVI DAIGKAAKAL GKGDIFXLSY SGHGGQVPDT SNDEPDGVDE DATA SEQUENCE TWCLFDGELI DDELYALLGK FAAGVRVLVF SDSCHSGTVV KXAYYNXXXX DATA SEQUENCE XXXXXXXXXX IRYRAXPQSV AXRTYRANRE FYDTIQQKTK KVDLADVKAS DATA SEQUENCE ILLISGCQDN QLSQDGAFNG AFTGQLLRVW KNGLYKGSYR SFHKAIVRRX DATA SEQUENCE PPDQTPNFFT AGTPDPAFLK QRPFTVLE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.293 177.300 -0.011 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 K N -0.189 120.211 120.400 -0.001 0.000 2.328 3 K HA 0.870 5.190 4.320 0.000 0.000 0.246 3 K C -0.601 175.993 176.600 -0.010 0.000 0.955 3 K CA -0.831 55.452 56.287 -0.007 0.000 0.817 3 K CB 2.321 34.839 32.500 0.030 0.000 1.208 3 K HN 0.540 nan 8.250 nan 0.000 0.432 4 G N 2.403 111.157 108.800 -0.077 0.000 2.530 4 G HA2 0.617 4.577 3.960 0.000 0.000 0.316 4 G HA3 0.617 4.577 3.960 0.000 0.000 0.316 4 G C -1.036 174.048 174.900 0.306 0.000 1.298 4 G CA -0.944 44.107 45.100 -0.080 0.000 0.948 4 G HN 0.555 nan 8.290 nan 0.000 0.486 5 I N 1.539 122.472 120.570 0.605 0.000 2.436 5 I HA 0.580 4.750 4.170 0.000 0.000 0.289 5 I C 0.209 176.634 176.117 0.513 0.000 1.010 5 I CA -0.816 60.833 61.300 0.580 0.000 1.098 5 I CB 2.179 40.489 38.000 0.518 0.000 1.266 5 I HN 0.580 nan 8.210 nan 0.000 0.434 6 A N 7.253 130.230 122.820 0.261 0.000 2.355 6 A HA 0.837 5.158 4.320 0.000 0.000 0.324 6 A C -1.178 176.408 177.584 0.003 0.000 1.117 6 A CA -0.555 51.397 52.037 -0.142 0.000 0.785 6 A CB 1.693 20.433 19.000 -0.434 0.000 1.254 6 A HN 0.727 nan 8.150 nan 0.000 0.453 7 L N 2.229 123.408 121.223 -0.073 0.000 2.415 7 L HA 0.618 4.958 4.340 0.000 0.000 0.268 7 L C -0.084 176.797 176.870 0.017 0.000 0.984 7 L CA -0.490 54.392 54.840 0.069 0.000 0.853 7 L CB 1.239 43.441 42.059 0.239 0.000 1.215 7 L HN 0.865 nan 8.230 nan 0.000 0.419 8 A N 6.548 129.370 122.820 0.002 0.000 2.252 8 A HA 0.700 5.020 4.320 0.000 0.000 0.309 8 A C -0.822 176.764 177.584 0.004 0.000 1.285 8 A CA -0.379 51.644 52.037 -0.023 0.000 0.900 8 A CB 0.471 19.431 19.000 -0.067 0.000 1.157 8 A HN 0.698 nan 8.150 nan 0.000 0.536 9 L N 2.601 123.829 121.223 0.007 0.000 2.322 9 L HA 0.764 5.104 4.340 0.000 0.000 0.281 9 L C 0.468 177.254 176.870 -0.140 0.000 1.014 9 L CA -0.515 54.329 54.840 0.007 0.000 0.815 9 L CB 2.311 44.461 42.059 0.152 0.000 1.247 9 L HN 0.787 nan 8.230 nan 0.000 0.421 10 G N 3.490 112.207 108.800 -0.138 0.000 2.733 10 G HA2 0.668 4.628 3.960 0.000 0.000 0.289 10 G HA3 0.668 4.628 3.960 0.000 0.000 0.289 10 G C -1.508 173.296 174.900 -0.161 0.000 1.473 10 G CA -0.302 44.671 45.100 -0.213 0.000 1.123 10 G HN 0.307 nan 8.290 nan 0.000 0.544 11 L N 2.211 123.305 121.223 -0.215 0.000 2.427 11 L HA 0.323 4.663 4.340 0.000 0.000 0.264 11 L C 0.025 176.813 176.870 -0.136 0.000 0.989 11 L CA -0.860 53.919 54.840 -0.101 0.000 0.865 11 L CB 1.779 43.831 42.059 -0.011 0.000 1.209 11 L HN 0.595 nan 8.230 nan 0.000 0.430 12 N N 1.367 120.003 118.700 -0.106 0.000 2.320 12 N HA 0.623 5.363 4.740 0.000 0.000 0.237 12 N C -0.241 175.207 175.510 -0.103 0.000 1.129 12 N CA -0.097 52.874 53.050 -0.131 0.000 0.854 12 N CB 1.048 39.457 38.487 -0.130 0.000 1.083 12 N HN 0.510 nan 8.380 nan 0.000 0.504 13 A N -0.920 121.860 122.820 -0.066 0.000 2.581 13 A HA 0.615 4.935 4.320 0.000 0.000 0.294 13 A C -1.215 176.350 177.584 -0.031 0.000 1.035 13 A CA -0.444 51.542 52.037 -0.085 0.000 0.684 13 A CB 0.451 19.450 19.000 -0.002 0.000 1.282 13 A HN 0.478 nan 8.150 nan 0.000 0.417 14 V N -1.648 118.097 119.914 -0.281 0.000 3.167 14 V HA 0.839 4.959 4.120 0.000 0.000 0.310 14 V C -0.659 174.948 176.094 -0.812 0.000 1.207 14 V CA -0.742 61.239 62.300 -0.532 0.000 1.059 14 V CB 1.868 33.383 31.823 -0.513 0.000 1.079 14 V HN 0.927 nan 8.190 nan 0.000 0.446 15 D N 2.860 122.576 120.400 -1.140 0.000 2.344 15 D HA 0.346 4.986 4.640 0.000 0.000 0.253 15 D C -1.227 175.030 176.300 -0.072 0.000 1.255 15 D CA -1.972 51.624 54.000 -0.672 0.000 0.894 15 D CB 1.593 42.050 40.800 -0.571 0.000 1.067 15 D HN 0.481 nan 8.370 nan 0.000 0.492 16 P HA -0.146 nan 4.420 nan 0.000 0.222 16 P C 0.703 178.061 177.300 0.097 0.000 1.147 16 P CA 0.796 63.940 63.100 0.074 0.000 0.790 16 P CB 0.347 32.059 31.700 0.020 0.000 0.780 17 K N -1.343 119.089 120.400 0.052 0.000 2.442 17 K HA -0.138 4.183 4.320 0.000 0.000 0.198 17 K C 2.187 178.812 176.600 0.042 0.000 1.042 17 K CA 0.802 57.113 56.287 0.041 0.000 0.958 17 K CB -0.411 32.108 32.500 0.032 0.000 0.766 17 K HN 0.359 nan 8.250 nan 0.000 0.474 18 H N -1.389 117.650 119.070 -0.051 0.000 2.800 18 H HA 0.077 4.633 4.556 0.000 0.000 0.257 18 H C 0.064 175.303 175.328 -0.148 0.000 0.967 18 H CA 0.298 56.248 56.048 -0.163 0.000 1.192 18 H CB 0.556 30.136 29.762 -0.303 0.000 1.441 18 H HN 0.100 nan 8.280 nan 0.000 0.461 19 Y N 1.461 121.850 120.300 0.150 0.000 2.873 19 Y HA 0.261 4.811 4.550 0.000 0.000 0.375 19 Y C 1.419 177.394 175.900 0.125 0.000 1.070 19 Y CA 0.438 58.651 58.100 0.188 0.000 1.644 19 Y CB 0.009 38.690 38.460 0.368 0.000 1.495 19 Y HN 0.418 nan 8.280 nan 0.000 0.494 20 G N 0.353 109.219 108.800 0.110 0.000 2.379 20 G HA2 -0.148 3.812 3.960 0.000 0.000 0.297 20 G HA3 -0.148 3.812 3.960 0.000 0.000 0.297 20 G C 1.193 176.168 174.900 0.125 0.000 1.004 20 G CA 0.574 45.722 45.100 0.079 0.000 0.921 20 G HN 1.199 nan 8.290 nan 0.000 0.511 21 G N -2.670 106.218 108.800 0.147 0.000 2.176 21 G HA2 -0.244 3.717 3.960 0.000 0.000 0.253 21 G HA3 -0.244 3.717 3.960 0.000 0.000 0.253 21 G C 0.378 175.399 174.900 0.202 0.000 0.979 21 G CA 0.680 45.861 45.100 0.134 0.000 0.641 21 G HN 1.732 nan 8.290 nan 0.000 0.530 22 W N 1.133 122.454 121.300 0.036 0.000 2.351 22 W HA 0.695 5.355 4.660 0.000 0.000 0.311 22 W C 0.775 177.264 176.519 -0.049 0.000 1.168 22 W CA -0.227 57.111 57.345 -0.013 0.000 1.200 22 W CB 1.282 30.726 29.460 -0.026 0.000 1.221 22 W HN 0.404 nan 8.180 nan 0.000 0.519 23 A N 4.546 127.064 122.820 -0.503 0.000 2.220 23 A HA 0.347 4.667 4.320 0.000 0.000 0.211 23 A C 1.571 178.573 177.584 -0.970 0.000 1.176 23 A CA 0.470 52.177 52.037 -0.550 0.000 0.834 23 A CB -0.817 18.002 19.000 -0.301 0.000 0.868 23 A HN 1.611 nan 8.150 nan 0.000 0.488 24 G N 0.787 108.390 108.800 -1.995 0.000 2.356 24 G HA2 -0.279 3.681 3.960 0.000 0.000 0.296 24 G HA3 -0.279 3.681 3.960 0.000 0.000 0.296 24 G C 0.037 174.576 174.900 -0.603 0.000 1.022 24 G CA 0.478 44.369 45.100 -2.016 0.000 0.961 24 G HN 0.452 nan 8.290 nan 0.000 0.510 25 K N -0.609 119.535 120.400 -0.426 0.000 2.448 25 K HA 0.461 4.781 4.320 0.000 0.000 0.278 25 K C 0.706 177.247 176.600 -0.098 0.000 1.009 25 K CA 0.409 56.577 56.287 -0.199 0.000 0.995 25 K CB 0.812 33.218 32.500 -0.157 0.000 0.917 25 K HN 0.422 nan 8.250 nan 0.000 0.481 26 L N 1.811 122.960 121.223 -0.124 0.000 2.479 26 L HA 0.271 4.612 4.340 0.000 0.000 0.255 26 L C -0.486 176.296 176.870 -0.146 0.000 1.026 26 L CA -0.960 53.793 54.840 -0.145 0.000 0.842 26 L CB 2.063 43.988 42.059 -0.223 0.000 1.444 26 L HN 0.645 nan 8.230 nan 0.000 0.409 27 N N -0.008 118.596 118.700 -0.160 0.000 2.664 27 N HA 0.581 5.321 4.740 0.000 0.000 0.287 27 N C -0.489 174.911 175.510 -0.182 0.000 1.869 27 N CA -0.044 52.908 53.050 -0.163 0.000 0.832 27 N CB 1.636 40.021 38.487 -0.169 0.000 1.293 27 N HN 0.630 nan 8.380 nan 0.000 0.498 28 A N -1.410 121.313 122.820 -0.162 0.000 2.577 28 A HA 0.172 4.492 4.320 0.000 0.000 0.195 28 A C 1.242 178.744 177.584 -0.138 0.000 1.407 28 A CA -0.067 51.886 52.037 -0.140 0.000 1.056 28 A CB -0.638 18.275 19.000 -0.144 0.000 1.165 28 A HN 0.382 nan 8.150 nan 0.000 0.472 29 C N 0.262 119.462 119.300 -0.168 0.000 2.457 29 C HA -0.001 4.459 4.460 0.000 0.000 0.278 29 C C 2.375 177.265 174.990 -0.167 0.000 1.309 29 C CA 1.501 60.399 59.018 -0.201 0.000 1.735 29 C CB -0.859 26.724 27.740 -0.260 0.000 1.992 29 C HN 0.713 nan 8.230 nan 0.000 0.493 30 E N 1.058 121.179 120.200 -0.131 0.000 2.150 30 E HA -0.112 4.238 4.350 0.000 0.000 0.193 30 E C 2.331 178.878 176.600 -0.089 0.000 0.985 30 E CA 1.146 57.484 56.400 -0.104 0.000 0.814 30 E CB -0.169 29.482 29.700 -0.082 0.000 0.752 30 E HN 0.661 nan 8.360 nan 0.000 0.466 31 A N 1.708 124.480 122.820 -0.080 0.000 1.877 31 A HA -0.224 4.096 4.320 0.000 0.000 0.216 31 A C 1.712 179.247 177.584 -0.082 0.000 1.186 31 A CA 1.709 53.711 52.037 -0.058 0.000 0.620 31 A CB -0.401 18.585 19.000 -0.024 0.000 0.822 31 A HN 0.089 nan 8.150 nan 0.000 0.443 32 D N 0.186 120.523 120.400 -0.105 0.000 2.116 32 D HA -0.125 4.515 4.640 0.000 0.000 0.193 32 D C 2.232 178.448 176.300 -0.140 0.000 0.998 32 D CA 1.739 55.661 54.000 -0.130 0.000 0.836 32 D CB -0.475 40.237 40.800 -0.146 0.000 0.951 32 D HN 0.425 nan 8.370 nan 0.000 0.449 33 A N 0.918 123.658 122.820 -0.134 0.000 1.902 33 A HA -0.209 4.111 4.320 0.000 0.000 0.217 33 A C 2.091 179.608 177.584 -0.111 0.000 1.181 33 A CA 1.601 53.564 52.037 -0.122 0.000 0.623 33 A CB -0.548 18.387 19.000 -0.109 0.000 0.818 33 A HN 0.230 nan 8.150 nan 0.000 0.443 34 E N 0.326 120.470 120.200 -0.093 0.000 2.058 34 E HA -0.133 4.217 4.350 0.000 0.000 0.194 34 E C 0.187 176.729 176.600 -0.097 0.000 0.997 34 E CA 0.829 57.181 56.400 -0.079 0.000 0.801 34 E CB -0.239 29.425 29.700 -0.059 0.000 0.746 34 E HN 0.561 nan 8.360 nan 0.000 0.450 38 A N 0.723 123.467 122.820 -0.126 0.000 1.877 38 A HA 0.043 4.363 4.320 0.000 0.000 0.216 38 A C 1.949 179.466 177.584 -0.112 0.000 1.186 38 A CA 1.747 53.731 52.037 -0.088 0.000 0.620 38 A CB -0.705 18.254 19.000 -0.069 0.000 0.822 38 A HN 0.581 nan 8.150 nan 0.000 0.443 39 I N -0.301 120.127 120.570 -0.237 0.000 2.179 39 I HA -0.286 3.884 4.170 0.000 0.000 0.242 39 I C 3.001 178.929 176.117 -0.314 0.000 1.088 39 I CA 1.080 62.161 61.300 -0.365 0.000 1.357 39 I CB -0.396 37.054 38.000 -0.917 0.000 1.051 39 I HN 0.373 nan 8.210 nan 0.000 0.409 40 A N 0.773 123.400 122.820 -0.322 0.000 1.908 40 A HA -0.194 4.126 4.320 0.000 0.000 0.218 40 A C 2.533 180.218 177.584 0.168 0.000 1.181 40 A CA 1.966 53.949 52.037 -0.091 0.000 0.627 40 A CB -0.805 18.023 19.000 -0.287 0.000 0.818 40 A HN 0.452 nan 8.150 nan 0.000 0.445 41 A N -0.660 122.196 122.820 0.059 0.000 1.902 41 A HA -0.164 4.156 4.320 0.000 0.000 0.217 41 A C 2.042 179.680 177.584 0.090 0.000 1.181 41 A CA 1.736 53.827 52.037 0.090 0.000 0.623 41 A CB -0.442 18.582 19.000 0.041 0.000 0.818 41 A HN 0.496 nan 8.150 nan 0.000 0.443 42 E N -0.130 120.110 120.200 0.067 0.000 2.338 42 E HA -0.131 4.219 4.350 0.000 0.000 0.197 42 E C 1.353 178.025 176.600 0.119 0.000 1.007 42 E CA 0.463 56.913 56.400 0.083 0.000 0.849 42 E CB -0.108 29.645 29.700 0.089 0.000 0.774 42 E HN 0.388 nan 8.360 nan 0.000 0.506 43 R N -0.836 119.758 120.500 0.156 0.000 2.334 43 R HA 0.100 4.440 4.340 0.000 0.000 0.216 43 R C 1.010 177.360 176.300 0.084 0.000 0.905 43 R CA 0.683 56.896 56.100 0.187 0.000 1.064 43 R CB 0.467 30.958 30.300 0.318 0.000 1.046 43 R HN 0.246 nan 8.270 nan 0.000 0.508 44 G N 1.031 109.874 108.800 0.071 0.000 2.141 44 G HA2 -0.241 3.719 3.960 0.000 0.000 0.195 44 G HA3 -0.241 3.719 3.960 0.000 0.000 0.195 44 G C -0.285 174.564 174.900 -0.084 0.000 1.012 44 G CA -0.508 44.583 45.100 -0.015 0.000 0.696 44 G HN 0.166 nan 8.290 nan 0.000 0.508 45 F N 1.004 120.987 119.950 0.055 0.000 2.385 45 F HA 0.659 5.186 4.527 0.000 0.000 0.336 45 F C 0.879 176.714 175.800 0.058 0.000 1.100 45 F CA -0.111 57.928 58.000 0.064 0.000 1.116 45 F CB 1.843 40.874 39.000 0.052 0.000 1.166 45 F HN 0.287 nan 8.300 nan 0.000 0.511 46 A N 4.144 127.141 122.820 0.294 0.000 2.666 46 A HA 0.471 4.791 4.320 0.000 0.000 0.312 46 A C -0.486 177.224 177.584 0.211 0.000 1.471 46 A CA -0.413 51.743 52.037 0.197 0.000 1.134 46 A CB -0.316 18.783 19.000 0.166 0.000 1.129 46 A HN 0.592 nan 8.150 nan 0.000 0.539 47 V N 3.250 123.258 119.914 0.158 0.000 2.607 47 V HA 0.631 4.751 4.120 0.000 0.000 0.289 47 V C 0.065 176.209 176.094 0.083 0.000 1.053 47 V CA 0.309 62.671 62.300 0.103 0.000 0.996 47 V CB 1.656 33.508 31.823 0.048 0.000 0.995 47 V HN 0.774 nan 8.190 nan 0.000 0.476 48 T N 4.785 119.386 114.554 0.078 0.000 2.881 48 T HA 0.430 4.780 4.350 0.000 0.000 0.291 48 T C -0.485 174.247 174.700 0.053 0.000 0.990 48 T CA -0.313 61.832 62.100 0.074 0.000 0.976 48 T CB 1.267 70.200 68.868 0.108 0.000 0.970 48 T HN 0.800 nan 8.240 nan 0.000 0.438 49 T N 4.515 119.087 114.554 0.030 0.000 2.794 49 T HA 0.706 5.056 4.350 0.000 0.000 0.280 49 T C -0.125 174.584 174.700 0.015 0.000 0.987 49 T CA -0.629 61.478 62.100 0.012 0.000 0.993 49 T CB 0.775 69.637 68.868 -0.011 0.000 0.939 49 T HN 0.320 nan 8.240 nan 0.000 0.449 53 K N 1.781 121.838 120.400 -0.571 0.000 2.173 53 K HA -0.027 4.293 4.320 0.000 0.000 0.207 53 K C 2.381 178.664 176.600 -0.530 0.000 1.046 53 K CA 1.792 57.402 56.287 -1.128 0.000 0.929 53 K CB -0.506 31.537 32.500 -0.762 0.000 0.720 53 K HN 0.569 nan 8.250 nan 0.000 0.453 54 A N 0.895 123.564 122.820 -0.253 0.000 2.072 54 A HA 0.118 4.438 4.320 0.000 0.000 0.216 54 A C 1.430 179.001 177.584 -0.021 0.000 1.156 54 A CA 0.808 52.778 52.037 -0.111 0.000 0.701 54 A CB 0.051 19.009 19.000 -0.069 0.000 0.816 54 A HN 0.237 nan 8.150 nan 0.000 0.458 55 A N 1.509 124.340 122.820 0.017 0.000 3.056 55 A HA 0.484 4.804 4.320 0.000 0.000 0.274 55 A C 0.804 178.504 177.584 0.193 0.000 1.661 55 A CA 0.348 52.458 52.037 0.122 0.000 1.363 55 A CB -1.357 17.731 19.000 0.148 0.000 1.139 55 A HN 0.529 nan 8.150 nan 0.000 0.598 56 T N -2.324 112.324 114.554 0.157 0.000 2.912 56 T HA 0.419 4.769 4.350 0.000 0.000 0.280 56 T C 1.226 176.034 174.700 0.181 0.000 0.989 56 T CA -0.617 61.595 62.100 0.187 0.000 0.995 56 T CB 1.001 69.950 68.868 0.136 0.000 1.077 56 T HN 0.490 nan 8.240 nan 0.000 0.531 57 R N 0.275 120.880 120.500 0.175 0.000 2.082 57 R HA -0.072 4.268 4.340 0.000 0.000 0.234 57 R C 2.820 179.200 176.300 0.135 0.000 1.136 57 R CA 1.595 57.797 56.100 0.169 0.000 0.935 57 R CB -1.131 29.274 30.300 0.175 0.000 0.842 57 R HN 0.830 nan 8.270 nan 0.000 0.430 58 A N 1.662 124.549 122.820 0.111 0.000 1.859 58 A HA -0.260 4.060 4.320 0.000 0.000 0.217 58 A C 2.013 179.648 177.584 0.085 0.000 1.198 58 A CA 1.849 53.937 52.037 0.086 0.000 0.629 58 A CB -0.486 18.556 19.000 0.070 0.000 0.830 58 A HN 0.259 nan 8.150 nan 0.000 0.446 59 K N -0.698 119.755 120.400 0.089 0.000 2.063 59 K HA -0.091 4.229 4.320 0.000 0.000 0.208 59 K C 1.943 178.612 176.600 0.116 0.000 1.048 59 K CA 1.497 57.837 56.287 0.088 0.000 0.928 59 K CB -0.448 32.099 32.500 0.078 0.000 0.713 59 K HN 0.326 nan 8.250 nan 0.000 0.442 60 V N 1.795 121.798 119.914 0.148 0.000 2.295 60 V HA -0.239 3.881 4.120 0.000 0.000 0.246 60 V C 2.206 178.401 176.094 0.169 0.000 1.049 60 V CA 1.613 64.027 62.300 0.191 0.000 1.024 60 V CB -0.371 31.599 31.823 0.245 0.000 0.648 60 V HN 0.268 nan 8.190 nan 0.000 0.447 61 I N 0.157 120.807 120.570 0.132 0.000 2.226 61 I HA -0.260 3.910 4.170 0.000 0.000 0.245 61 I C 2.490 178.646 176.117 0.066 0.000 1.100 61 I CA 2.078 63.434 61.300 0.094 0.000 1.374 61 I CB -0.480 37.562 38.000 0.070 0.000 1.057 61 I HN 0.439 nan 8.210 nan 0.000 0.413 62 D N 1.153 121.591 120.400 0.063 0.000 2.117 62 D HA -0.182 4.458 4.640 0.000 0.000 0.197 62 D C 2.194 178.520 176.300 0.043 0.000 0.987 62 D CA 1.567 55.591 54.000 0.040 0.000 0.829 62 D CB 0.265 41.090 40.800 0.042 0.000 0.961 62 D HN 0.331 nan 8.370 nan 0.000 0.460 63 A N 1.132 124.003 122.820 0.085 0.000 1.858 63 A HA -0.142 4.179 4.320 0.000 0.000 0.216 63 A C 2.506 180.147 177.584 0.096 0.000 1.190 63 A CA 1.222 53.326 52.037 0.111 0.000 0.617 63 A CB -0.846 18.255 19.000 0.169 0.000 0.827 63 A HN 0.343 nan 8.150 nan 0.000 0.443 64 I N -0.222 120.422 120.570 0.123 0.000 2.286 64 I HA -0.214 3.956 4.170 0.000 0.000 0.248 64 I C 2.676 178.702 176.117 -0.152 0.000 1.115 64 I CA 1.071 62.400 61.300 0.048 0.000 1.392 64 I CB -0.673 37.435 38.000 0.179 0.000 1.065 64 I HN 0.412 nan 8.210 nan 0.000 0.418 65 G N 1.069 109.810 108.800 -0.098 0.000 2.421 65 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 65 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 65 G C 1.735 176.510 174.900 -0.207 0.000 1.171 65 G CA 0.524 45.524 45.100 -0.168 0.000 0.775 65 G HN 0.164 nan 8.290 nan 0.000 0.543 66 K N 1.112 121.441 120.400 -0.118 0.000 2.001 66 K HA -0.075 4.245 4.320 0.000 0.000 0.214 66 K C 2.939 179.448 176.600 -0.150 0.000 1.050 66 K CA 1.377 57.608 56.287 -0.093 0.000 0.934 66 K CB -1.163 31.326 32.500 -0.018 0.000 0.718 66 K HN 0.254 nan 8.250 nan 0.000 0.443 67 A N 1.637 124.357 122.820 -0.167 0.000 1.873 67 A HA -0.208 4.112 4.320 0.000 0.000 0.218 67 A C 2.476 179.807 177.584 -0.421 0.000 1.193 67 A CA 2.865 54.790 52.037 -0.187 0.000 0.629 67 A CB -0.936 17.890 19.000 -0.292 0.000 0.826 67 A HN 0.373 nan 8.150 nan 0.000 0.447 68 A N -0.688 121.532 122.820 -0.999 0.000 1.986 68 A HA -0.225 4.095 4.320 0.000 0.000 0.220 68 A C 2.120 179.351 177.584 -0.589 0.000 1.171 68 A CA 2.073 53.227 52.037 -1.473 0.000 0.640 68 A CB -0.409 17.730 19.000 -1.435 0.000 0.811 68 A HN 0.616 nan 8.150 nan 0.000 0.451 69 K N -0.874 119.310 120.400 -0.360 0.000 2.137 69 K HA 0.197 4.517 4.320 0.000 0.000 0.202 69 K C 2.361 178.893 176.600 -0.113 0.000 1.052 69 K CA 0.700 56.872 56.287 -0.193 0.000 0.961 69 K CB -0.189 32.225 32.500 -0.143 0.000 0.741 69 K HN 0.416 nan 8.250 nan 0.000 0.452 70 A N 2.074 124.838 122.820 -0.092 0.000 1.825 70 A HA -0.050 4.270 4.320 0.000 0.000 0.214 70 A C 0.991 178.578 177.584 0.006 0.000 1.206 70 A CA 0.883 52.906 52.037 -0.024 0.000 0.609 70 A CB -0.935 18.072 19.000 0.011 0.000 0.851 70 A HN 0.222 nan 8.150 nan 0.000 0.445 71 L N -2.527 118.722 121.223 0.043 0.000 2.464 71 L HA 0.692 5.032 4.340 0.000 0.000 0.264 71 L C 0.490 177.401 176.870 0.067 0.000 1.199 71 L CA 0.351 55.241 54.840 0.083 0.000 0.818 71 L CB -0.116 42.042 42.059 0.165 0.000 1.102 71 L HN 0.304 nan 8.230 nan 0.000 0.473 72 G N 0.011 108.847 108.800 0.060 0.000 3.135 72 G HA2 0.459 4.419 3.960 0.000 0.000 0.278 72 G HA3 0.459 4.419 3.960 0.000 0.000 0.278 72 G C -1.321 173.603 174.900 0.040 0.000 1.302 72 G CA -1.036 44.090 45.100 0.045 0.000 0.880 72 G HN 0.909 nan 8.290 nan 0.000 0.574 73 K N -0.390 120.024 120.400 0.024 0.000 2.441 73 K HA 0.311 4.631 4.320 0.000 0.000 0.273 73 K C 1.019 177.623 176.600 0.007 0.000 1.090 73 K CA 0.905 57.200 56.287 0.012 0.000 1.158 73 K CB 0.047 32.552 32.500 0.008 0.000 0.847 73 K HN 1.817 nan 8.250 nan 0.000 0.483 74 G N 2.397 111.193 108.800 -0.006 0.000 2.279 74 G HA2 -0.215 3.745 3.960 0.000 0.000 0.223 74 G HA3 -0.215 3.745 3.960 0.000 0.000 0.223 74 G C -0.215 174.677 174.900 -0.014 0.000 1.015 74 G CA 0.171 45.265 45.100 -0.011 0.000 0.621 74 G HN 0.736 nan 8.290 nan 0.000 0.506 75 D N 0.073 120.477 120.400 0.007 0.000 2.414 75 D HA 0.628 5.268 4.640 0.000 0.000 0.259 75 D C 0.392 176.702 176.300 0.017 0.000 1.269 75 D CA 0.345 54.360 54.000 0.026 0.000 1.028 75 D CB 1.579 42.421 40.800 0.071 0.000 1.093 75 D HN 0.505 nan 8.370 nan 0.000 0.545 76 I N -0.054 120.565 120.570 0.082 0.000 2.644 76 I HA 0.311 4.481 4.170 0.000 0.000 0.291 76 I C -1.677 174.655 176.117 0.359 0.000 1.180 76 I CA -0.689 60.683 61.300 0.120 0.000 1.040 76 I CB 1.425 39.483 38.000 0.097 0.000 1.255 76 I HN 0.141 nan 8.210 nan 0.000 0.422 80 S N 3.582 119.352 115.700 0.116 0.000 2.532 80 S HA 0.864 5.334 4.470 0.000 0.000 0.301 80 S C -1.065 173.617 174.600 0.136 0.000 1.083 80 S CA -0.607 57.710 58.200 0.195 0.000 1.025 80 S CB 1.939 65.193 63.200 0.089 0.000 1.056 80 S HN 0.886 nan 8.310 nan 0.000 0.494 81 Y N 0.846 121.100 120.300 -0.078 0.000 2.433 81 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 81 Y C -1.300 174.442 175.900 -0.264 0.000 1.026 81 Y CA -0.347 57.560 58.100 -0.322 0.000 1.037 81 Y CB 2.005 39.912 38.460 -0.922 0.000 1.245 81 Y HN 0.791 nan 8.280 nan 0.000 0.443 82 S N 4.054 119.209 115.700 -0.909 0.000 2.707 82 S HA 0.873 5.343 4.470 0.000 0.000 0.303 82 S C -0.357 173.594 174.600 -1.081 0.000 1.132 82 S CA -0.088 57.655 58.200 -0.760 0.000 1.046 82 S CB 1.230 64.202 63.200 -0.379 0.000 1.004 82 S HN 1.187 nan 8.310 nan 0.000 0.483 83 G N 1.816 109.995 108.800 -1.034 0.000 2.427 83 G HA2 0.418 4.378 3.960 0.000 0.000 0.306 83 G HA3 0.418 4.378 3.960 0.000 0.000 0.306 83 G C -1.842 172.882 174.900 -0.294 0.000 1.280 83 G CA -0.802 43.893 45.100 -0.675 0.000 0.837 83 G HN 0.620 nan 8.290 nan 0.000 0.482 84 H N -0.953 118.135 119.070 0.031 0.000 2.551 84 H HA 0.511 5.067 4.556 0.000 0.000 0.358 84 H C 0.822 176.282 175.328 0.220 0.000 1.151 84 H CA 0.969 57.099 56.048 0.137 0.000 1.374 84 H CB 1.585 31.482 29.762 0.226 0.000 1.473 84 H HN 0.677 nan 8.280 nan 0.000 0.574 85 G N 0.755 109.712 108.800 0.261 0.000 2.335 85 G HA2 0.495 4.455 3.960 0.000 0.000 0.316 85 G HA3 0.495 4.455 3.960 0.000 0.000 0.316 85 G C -0.073 175.005 174.900 0.298 0.000 1.129 85 G CA -0.240 44.927 45.100 0.111 0.000 0.899 85 G HN 0.729 nan 8.290 nan 0.000 0.448 86 G N 0.343 109.398 108.800 0.423 0.000 2.601 86 G HA2 0.672 4.632 3.960 0.000 0.000 0.317 86 G HA3 0.672 4.632 3.960 0.000 0.000 0.317 86 G C -0.789 174.260 174.900 0.249 0.000 1.246 86 G CA -0.610 44.678 45.100 0.314 0.000 1.012 86 G HN 0.594 nan 8.290 nan 0.000 0.494 87 Q N -1.156 118.703 119.800 0.097 0.000 2.284 87 Q HA 0.489 4.829 4.340 0.000 0.000 0.269 87 Q C -1.699 174.253 176.000 -0.079 0.000 1.026 87 Q CA -0.724 55.075 55.803 -0.006 0.000 0.831 87 Q CB 3.161 31.889 28.738 -0.017 0.000 1.322 87 Q HN 0.451 nan 8.270 nan 0.000 0.419 88 V N 3.198 123.033 119.914 -0.133 0.000 2.604 88 V HA 0.576 4.696 4.120 0.000 0.000 0.305 88 V C -2.396 173.544 176.094 -0.256 0.000 1.043 88 V CA -2.465 59.704 62.300 -0.219 0.000 0.888 88 V CB 2.067 33.752 31.823 -0.231 0.000 0.995 88 V HN 0.602 nan 8.190 nan 0.000 0.429 89 P HA 0.028 nan 4.420 nan 0.000 0.264 89 P C -0.902 176.223 177.300 -0.292 0.000 1.183 89 P CA 0.200 63.072 63.100 -0.380 0.000 0.763 89 P CB 0.546 31.899 31.700 -0.578 0.000 0.807 90 D N 2.805 123.096 120.400 -0.182 0.000 2.422 90 D HA 0.035 4.675 4.640 0.000 0.000 0.227 90 D C 1.233 177.471 176.300 -0.102 0.000 1.190 90 D CA -0.106 53.823 54.000 -0.119 0.000 0.905 90 D CB 0.013 40.761 40.800 -0.086 0.000 1.034 90 D HN 0.235 nan 8.370 nan 0.000 0.507 91 T N -0.200 114.302 114.554 -0.087 0.000 3.118 91 T HA -0.161 4.189 4.350 0.000 0.000 0.269 91 T C 1.672 176.358 174.700 -0.022 0.000 1.166 91 T CA 0.861 62.936 62.100 -0.042 0.000 1.073 91 T CB -0.008 68.873 68.868 0.021 0.000 0.884 91 T HN 0.192 nan 8.240 nan 0.000 0.550 92 S N 0.855 116.537 115.700 -0.030 0.000 2.446 92 S HA 0.140 4.610 4.470 0.000 0.000 0.225 92 S C 0.614 175.201 174.600 -0.023 0.000 1.016 92 S CA -0.215 57.973 58.200 -0.021 0.000 0.943 92 S CB -0.312 62.876 63.200 -0.021 0.000 0.786 92 S HN 0.723 nan 8.310 nan 0.000 0.508 93 N N 0.305 118.985 118.700 -0.033 0.000 2.453 93 N HA 0.259 4.999 4.740 0.000 0.000 0.290 93 N C -0.992 174.496 175.510 -0.036 0.000 1.250 93 N CA -0.259 52.772 53.050 -0.032 0.000 0.815 93 N CB 1.316 39.782 38.487 -0.035 0.000 1.381 93 N HN 0.204 nan 8.380 nan 0.000 0.510 94 D N -0.341 120.041 120.400 -0.030 0.000 2.462 94 D HA 0.022 4.662 4.640 0.000 0.000 0.221 94 D C -0.613 175.667 176.300 -0.034 0.000 1.173 94 D CA 0.047 54.029 54.000 -0.030 0.000 0.831 94 D CB 0.175 40.963 40.800 -0.020 0.000 1.001 94 D HN 0.430 nan 8.370 nan 0.000 0.499 95 E N 1.958 122.135 120.200 -0.038 0.000 2.360 95 E HA 0.065 4.415 4.350 0.000 0.000 0.269 95 E C -1.232 175.340 176.600 -0.046 0.000 1.022 95 E CA -1.297 55.080 56.400 -0.037 0.000 0.887 95 E CB 1.330 31.008 29.700 -0.036 0.000 0.990 95 E HN 0.144 nan 8.360 nan 0.000 0.426 96 P HA -0.113 nan 4.420 nan 0.000 0.219 96 P C 0.196 177.464 177.300 -0.053 0.000 1.150 96 P CA 1.126 64.198 63.100 -0.046 0.000 0.814 96 P CB 0.397 32.075 31.700 -0.036 0.000 0.787 97 D N -0.393 119.979 120.400 -0.046 0.000 2.363 97 D HA 0.146 4.786 4.640 0.000 0.000 0.214 97 D C 0.946 177.214 176.300 -0.054 0.000 1.093 97 D CA 0.127 54.099 54.000 -0.046 0.000 0.837 97 D CB -0.232 40.549 40.800 -0.031 0.000 0.948 97 D HN 0.089 nan 8.370 nan 0.000 0.507 98 G N 1.217 109.981 108.800 -0.060 0.000 2.444 98 G HA2 0.437 4.397 3.960 0.000 0.000 0.303 98 G HA3 0.437 4.397 3.960 0.000 0.000 0.303 98 G C 0.348 175.195 174.900 -0.088 0.000 1.032 98 G CA -0.129 44.932 45.100 -0.065 0.000 1.137 98 G HN 0.047 nan 8.290 nan 0.000 0.430 99 V N -0.671 119.188 119.914 -0.091 0.000 3.165 99 V HA 0.690 4.810 4.120 0.000 0.000 0.309 99 V C -1.235 174.792 176.094 -0.111 0.000 1.267 99 V CA -1.433 60.799 62.300 -0.113 0.000 1.067 99 V CB 2.365 34.118 31.823 -0.116 0.000 1.082 99 V HN 0.341 nan 8.190 nan 0.000 0.451 100 D N 0.876 121.202 120.400 -0.123 0.000 2.391 100 D HA 0.423 5.063 4.640 0.000 0.000 0.245 100 D C -0.524 175.680 176.300 -0.159 0.000 1.069 100 D CA -0.208 53.715 54.000 -0.129 0.000 0.831 100 D CB 2.222 42.959 40.800 -0.105 0.000 1.204 100 D HN 0.724 nan 8.370 nan 0.000 0.503 101 E N 0.647 120.700 120.200 -0.244 0.000 2.383 101 E HA 0.316 4.666 4.350 0.000 0.000 0.264 101 E C 0.337 176.817 176.600 -0.200 0.000 1.050 101 E CA 0.040 56.205 56.400 -0.392 0.000 0.896 101 E CB 0.998 30.218 29.700 -0.799 0.000 0.982 101 E HN 0.477 nan 8.360 nan 0.000 0.424 102 T N -1.352 113.229 114.554 0.045 0.000 2.787 102 T HA 0.434 4.784 4.350 0.000 0.000 0.297 102 T C -1.505 173.439 174.700 0.406 0.000 1.221 102 T CA -0.968 61.208 62.100 0.126 0.000 1.006 102 T CB 0.706 69.665 68.868 0.151 0.000 1.328 102 T HN 0.345 nan 8.240 nan 0.000 0.509 103 W N 0.528 121.884 121.300 0.093 0.000 2.478 103 W HA 0.558 5.218 4.660 0.000 0.000 0.318 103 W C -0.424 176.229 176.519 0.223 0.000 1.062 103 W CA -2.098 55.266 57.345 0.032 0.000 1.210 103 W CB 1.124 30.395 29.460 -0.316 0.000 1.325 103 W HN 0.830 nan 8.180 nan 0.000 0.496 104 C N 6.271 125.895 119.300 0.540 0.000 2.218 104 C HA 0.366 4.827 4.460 0.000 0.000 0.353 104 C C 0.912 176.188 174.990 0.477 0.000 1.070 104 C CA -0.650 58.681 59.018 0.522 0.000 1.497 104 C CB -1.951 26.038 27.740 0.414 0.000 1.951 104 C HN 0.314 nan 8.230 nan 0.000 0.493 105 L N 1.767 123.282 121.223 0.488 0.000 2.454 105 L HA 0.304 4.644 4.340 0.000 0.000 0.256 105 L C 1.444 178.559 176.870 0.408 0.000 1.136 105 L CA -0.583 54.508 54.840 0.419 0.000 0.804 105 L CB 0.328 42.609 42.059 0.371 0.000 1.181 105 L HN 0.498 nan 8.230 nan 0.000 0.469 106 F N 0.914 120.988 119.950 0.207 0.000 2.095 106 F HA -0.262 4.265 4.527 0.000 0.000 0.298 106 F C 2.113 178.007 175.800 0.156 0.000 1.104 106 F CA 2.052 60.154 58.000 0.170 0.000 1.232 106 F CB 0.019 39.072 39.000 0.089 0.000 0.987 106 F HN 0.632 nan 8.300 nan 0.000 0.475 107 D N -0.395 120.186 120.400 0.302 0.000 2.117 107 D HA 0.104 4.744 4.640 0.000 0.000 0.197 107 D C 0.972 177.059 176.300 -0.355 0.000 0.987 107 D CA 1.607 55.637 54.000 0.051 0.000 0.829 107 D CB -0.171 40.685 40.800 0.093 0.000 0.961 107 D HN 0.442 nan 8.370 nan 0.000 0.460 108 G N -1.271 107.418 108.800 -0.186 0.000 2.335 108 G HA2 0.195 4.155 3.960 0.000 0.000 0.291 108 G HA3 0.195 4.155 3.960 0.000 0.000 0.291 108 G C -1.504 173.562 174.900 0.277 0.000 1.261 108 G CA -0.817 44.044 45.100 -0.398 0.000 0.871 108 G HN 0.063 nan 8.290 nan 0.000 0.491 109 E N -0.540 119.986 120.200 0.543 0.000 2.266 109 E HA 0.494 4.844 4.350 0.000 0.000 0.277 109 E C -0.977 175.884 176.600 0.435 0.000 1.018 109 E CA -0.656 56.065 56.400 0.534 0.000 0.840 109 E CB 2.526 32.504 29.700 0.463 0.000 1.082 109 E HN 0.325 nan 8.360 nan 0.000 0.395 110 L N 4.345 125.753 121.223 0.308 0.000 2.264 110 L HA 0.302 4.642 4.340 0.000 0.000 0.287 110 L C -1.082 175.810 176.870 0.037 0.000 1.039 110 L CA -0.519 54.420 54.840 0.165 0.000 0.829 110 L CB 0.416 42.562 42.059 0.145 0.000 1.211 110 L HN 0.418 nan 8.230 nan 0.000 0.427 111 I N 4.581 125.160 120.570 0.015 0.000 2.710 111 I HA 0.002 4.172 4.170 0.000 0.000 0.286 111 I C 1.367 177.326 176.117 -0.263 0.000 1.181 111 I CA 0.385 61.636 61.300 -0.083 0.000 1.430 111 I CB 0.432 38.405 38.000 -0.046 0.000 1.367 111 I HN 0.738 nan 8.210 nan 0.000 0.577 112 D N 3.426 123.591 120.400 -0.391 0.000 2.203 112 D HA -0.266 4.374 4.640 0.000 0.000 0.199 112 D C 1.115 176.908 176.300 -0.845 0.000 0.997 112 D CA 1.521 55.062 54.000 -0.765 0.000 0.863 112 D CB -0.287 40.057 40.800 -0.760 0.000 0.928 112 D HN 0.553 nan 8.370 nan 0.000 0.458 113 D N 0.657 120.822 120.400 -0.391 0.000 2.144 113 D HA -0.109 4.531 4.640 0.000 0.000 0.200 113 D C 1.969 178.195 176.300 -0.122 0.000 0.978 113 D CA 0.934 54.836 54.000 -0.164 0.000 0.833 113 D CB -0.147 40.619 40.800 -0.058 0.000 0.961 113 D HN 0.520 nan 8.370 nan 0.000 0.470 114 E N 0.239 120.351 120.200 -0.147 0.000 2.077 114 E HA -0.168 4.182 4.350 0.000 0.000 0.193 114 E C 2.107 178.649 176.600 -0.096 0.000 0.989 114 E CA 0.421 56.767 56.400 -0.090 0.000 0.800 114 E CB -0.046 29.612 29.700 -0.070 0.000 0.746 114 E HN 0.141 nan 8.360 nan 0.000 0.452 115 L N 0.285 121.375 121.223 -0.222 0.000 2.044 115 L HA -0.146 4.194 4.340 0.000 0.000 0.205 115 L C 2.078 178.941 176.870 -0.012 0.000 1.075 115 L CA 1.629 56.345 54.840 -0.206 0.000 0.747 115 L CB -0.619 41.124 42.059 -0.527 0.000 0.903 115 L HN 0.160 nan 8.230 nan 0.000 0.435 116 Y N -0.480 119.760 120.300 -0.099 0.000 2.165 116 Y HA -0.307 4.243 4.550 0.000 0.000 0.286 116 Y C 2.545 178.441 175.900 -0.007 0.000 1.155 116 Y CA 0.531 58.602 58.100 -0.048 0.000 1.164 116 Y CB -0.460 37.967 38.460 -0.054 0.000 0.978 116 Y HN 0.399 nan 8.280 nan 0.000 0.513 117 A N -0.039 122.869 122.820 0.148 0.000 1.902 117 A HA -0.171 4.149 4.320 0.000 0.000 0.217 117 A C 2.020 179.653 177.584 0.082 0.000 1.181 117 A CA 1.348 53.437 52.037 0.087 0.000 0.623 117 A CB -0.829 18.197 19.000 0.043 0.000 0.818 117 A HN 0.340 nan 8.150 nan 0.000 0.443 118 L N -0.270 121.003 121.223 0.083 0.000 2.046 118 L HA -0.118 4.222 4.340 0.000 0.000 0.208 118 L C 2.404 179.400 176.870 0.209 0.000 1.077 118 L CA 1.452 56.347 54.840 0.091 0.000 0.747 118 L CB -0.732 41.382 42.059 0.091 0.000 0.896 118 L HN 0.381 nan 8.230 nan 0.000 0.432 119 L N -1.321 120.060 121.223 0.262 0.000 2.275 119 L HA -0.092 4.248 4.340 0.000 0.000 0.215 119 L C 2.229 179.297 176.870 0.331 0.000 1.119 119 L CA 0.953 56.003 54.840 0.350 0.000 0.790 119 L CB -0.981 41.193 42.059 0.191 0.000 0.919 119 L HN 0.399 nan 8.230 nan 0.000 0.443 120 G N -0.395 108.520 108.800 0.192 0.000 2.744 120 G HA2 -0.120 3.840 3.960 0.000 0.000 0.211 120 G HA3 -0.120 3.840 3.960 0.000 0.000 0.211 120 G C 1.491 176.450 174.900 0.099 0.000 1.143 120 G CA -0.041 45.134 45.100 0.124 0.000 0.788 120 G HN 0.304 nan 8.290 nan 0.000 0.534 121 K N -0.340 120.108 120.400 0.080 0.000 2.444 121 K HA 0.197 4.517 4.320 0.000 0.000 0.193 121 K C -0.261 176.251 176.600 -0.145 0.000 1.024 121 K CA -0.385 55.864 56.287 -0.063 0.000 1.077 121 K CB 0.155 32.560 32.500 -0.158 0.000 0.833 121 K HN 0.244 nan 8.250 nan 0.000 0.517 122 F N 1.378 121.299 119.950 -0.048 0.000 2.380 122 F HA 0.207 4.734 4.527 0.000 0.000 0.325 122 F C 1.244 177.022 175.800 -0.037 0.000 1.136 122 F CA -0.852 57.115 58.000 -0.053 0.000 1.171 122 F CB 0.381 39.354 39.000 -0.046 0.000 1.230 122 F HN -0.033 nan 8.300 nan 0.000 0.554 123 A N 1.459 124.363 122.820 0.141 0.000 2.454 123 A HA 0.372 4.692 4.320 0.000 0.000 0.256 123 A C 1.280 178.905 177.584 0.068 0.000 1.132 123 A CA 0.418 52.498 52.037 0.071 0.000 0.810 123 A CB -0.647 18.387 19.000 0.057 0.000 1.083 123 A HN 0.972 nan 8.150 nan 0.000 0.516 124 A N -0.912 121.928 122.820 0.034 0.000 1.878 124 A HA 0.328 4.648 4.320 0.000 0.000 0.213 124 A C 1.876 179.464 177.584 0.007 0.000 1.192 124 A CA 1.509 53.557 52.037 0.019 0.000 0.619 124 A CB -0.917 18.088 19.000 0.010 0.000 0.837 124 A HN 1.550 nan 8.150 nan 0.000 0.446 125 G N -0.503 108.300 108.800 0.004 0.000 3.383 125 G HA2 0.386 4.346 3.960 0.000 0.000 0.251 125 G HA3 0.386 4.346 3.960 0.000 0.000 0.251 125 G C 0.091 174.974 174.900 -0.029 0.000 1.203 125 G CA 0.464 45.556 45.100 -0.012 0.000 0.852 125 G HN 0.472 nan 8.290 nan 0.000 0.531 126 V N 0.309 120.214 119.914 -0.015 0.000 2.509 126 V HA 0.626 4.746 4.120 0.000 0.000 0.284 126 V C -0.270 175.740 176.094 -0.141 0.000 1.047 126 V CA -1.188 61.097 62.300 -0.026 0.000 0.952 126 V CB 1.022 32.902 31.823 0.095 0.000 0.988 126 V HN 0.338 nan 8.190 nan 0.000 0.469 127 R N 4.441 124.783 120.500 -0.265 0.000 2.297 127 R HA 0.629 4.970 4.340 0.000 0.000 0.308 127 R C -1.026 175.056 176.300 -0.364 0.000 1.029 127 R CA -0.316 55.441 56.100 -0.571 0.000 0.929 127 R CB 1.652 31.256 30.300 -1.160 0.000 1.046 127 R HN 0.604 nan 8.270 nan 0.000 0.461 128 V N 5.047 124.782 119.914 -0.298 0.000 2.350 128 V HA 0.279 4.399 4.120 0.000 0.000 0.285 128 V C -0.991 175.068 176.094 -0.059 0.000 1.014 128 V CA -0.785 61.412 62.300 -0.171 0.000 0.831 128 V CB 1.358 33.034 31.823 -0.245 0.000 1.000 128 V HN 0.477 nan 8.190 nan 0.000 0.433 129 L N 7.270 128.483 121.223 -0.017 0.000 2.280 129 L HA 0.706 5.046 4.340 0.000 0.000 0.287 129 L C -0.510 176.287 176.870 -0.122 0.000 1.023 129 L CA 0.133 54.966 54.840 -0.012 0.000 0.819 129 L CB 1.555 43.715 42.059 0.167 0.000 1.212 129 L HN 0.430 nan 8.230 nan 0.000 0.420 130 V N 5.971 125.765 119.914 -0.199 0.000 2.487 130 V HA 0.465 4.585 4.120 0.000 0.000 0.298 130 V C -0.652 175.324 176.094 -0.196 0.000 1.028 130 V CA -0.393 61.856 62.300 -0.084 0.000 0.860 130 V CB 1.395 33.250 31.823 0.054 0.000 0.991 130 V HN 0.505 nan 8.190 nan 0.000 0.427 131 F N 2.553 122.603 119.950 0.168 0.000 2.426 131 F HA 0.564 5.091 4.527 0.000 0.000 0.348 131 F C 0.540 176.494 175.800 0.255 0.000 1.124 131 F CA -0.238 57.902 58.000 0.234 0.000 1.008 131 F CB 2.108 41.259 39.000 0.252 0.000 1.139 131 F HN 0.416 nan 8.300 nan 0.000 0.452 132 S N 2.647 118.589 115.700 0.403 0.000 2.653 132 S HA 0.149 4.619 4.470 0.000 0.000 0.272 132 S C -0.849 173.922 174.600 0.285 0.000 1.221 132 S CA -0.682 57.737 58.200 0.364 0.000 1.149 132 S CB 0.064 63.536 63.200 0.454 0.000 1.029 132 S HN 0.572 nan 8.310 nan 0.000 0.481 133 D N 3.433 123.994 120.400 0.269 0.000 2.713 133 D HA 0.399 5.039 4.640 0.000 0.000 0.229 133 D C -0.096 176.251 176.300 0.079 0.000 1.136 133 D CA 0.402 54.549 54.000 0.245 0.000 1.010 133 D CB 0.069 41.033 40.800 0.274 0.000 1.084 133 D HN 0.398 nan 8.370 nan 0.000 0.495 134 S N 0.444 116.199 115.700 0.092 0.000 2.776 134 S HA 0.797 5.267 4.470 0.000 0.000 0.292 134 S C -0.981 173.619 174.600 -0.001 0.000 1.187 134 S CA -0.415 57.809 58.200 0.041 0.000 0.834 134 S CB 0.825 64.110 63.200 0.143 0.000 1.199 134 S HN 0.555 nan 8.310 nan 0.000 0.514 135 C N 0.102 119.342 119.300 -0.100 0.000 3.293 135 C HA 0.816 5.276 4.460 0.000 0.000 0.362 135 C C -1.611 173.147 174.990 -0.388 0.000 1.539 135 C CA -0.714 58.211 59.018 -0.155 0.000 1.201 135 C CB 0.711 28.410 27.740 -0.069 0.000 1.770 135 C HN 0.943 nan 8.230 nan 0.000 0.440 136 H N -0.164 118.945 119.070 0.066 0.000 2.851 136 H HA 0.427 4.983 4.556 0.000 0.000 0.372 136 H C 0.581 175.918 175.328 0.014 0.000 1.158 136 H CA -0.155 55.929 56.048 0.060 0.000 1.159 136 H CB 2.318 32.112 29.762 0.054 0.000 1.757 136 H HN 0.764 nan 8.280 nan 0.000 0.546 137 S N 1.494 117.271 115.700 0.130 0.000 2.400 137 S HA -0.099 4.371 4.470 0.000 0.000 0.232 137 S C 1.389 176.025 174.600 0.059 0.000 1.025 137 S CA 1.041 59.270 58.200 0.049 0.000 0.993 137 S CB -0.116 63.095 63.200 0.020 0.000 0.808 137 S HN 1.015 nan 8.310 nan 0.000 0.478 138 G N 0.982 109.831 108.800 0.081 0.000 2.547 138 G HA2 -0.309 3.651 3.960 0.000 0.000 0.271 138 G HA3 -0.309 3.651 3.960 0.000 0.000 0.271 138 G C 0.180 175.096 174.900 0.027 0.000 1.209 138 G CA 0.314 45.447 45.100 0.054 0.000 0.959 138 G HN 0.919 nan 8.290 nan 0.000 0.563 139 T N -3.061 111.511 114.554 0.031 0.000 2.884 139 T HA 0.598 4.949 4.350 0.000 0.000 0.277 139 T C 1.589 176.304 174.700 0.024 0.000 0.976 139 T CA 0.805 62.915 62.100 0.016 0.000 0.956 139 T CB 1.484 70.360 68.868 0.012 0.000 1.113 139 T HN 1.914 nan 8.240 nan 0.000 0.554 140 V N 1.448 121.366 119.914 0.005 0.000 2.568 140 V HA -0.155 3.965 4.120 0.000 0.000 0.253 140 V C 2.558 178.652 176.094 0.001 0.000 1.072 140 V CA 2.506 64.805 62.300 -0.001 0.000 1.084 140 V CB -1.000 30.812 31.823 -0.018 0.000 0.676 140 V HN 0.805 nan 8.190 nan 0.000 0.469 141 V N -0.971 118.948 119.914 0.008 0.000 2.407 141 V HA -0.134 3.986 4.120 0.000 0.000 0.248 141 V C 1.806 177.961 176.094 0.102 0.000 1.055 141 V CA 1.935 64.234 62.300 -0.002 0.000 1.049 141 V CB -0.890 30.960 31.823 0.044 0.000 0.662 141 V HN 0.611 nan 8.190 nan 0.000 0.455 145 Y N -0.594 119.684 120.300 -0.036 0.000 2.207 145 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 145 Y C 2.058 177.859 175.900 -0.166 0.000 1.156 145 Y CA 2.264 60.284 58.100 -0.132 0.000 1.182 145 Y CB -0.165 38.154 38.460 -0.235 0.000 0.979 145 Y HN 0.510 nan 8.280 nan 0.000 0.521 146 Y N -0.267 120.118 120.300 0.141 0.000 2.490 146 Y HA 0.016 4.566 4.550 0.000 0.000 0.281 146 Y C 0.842 176.790 175.900 0.080 0.000 1.174 146 Y CA -0.330 57.817 58.100 0.079 0.000 1.295 146 Y CB -0.441 38.014 38.460 -0.008 0.000 1.062 146 Y HN 0.091 nan 8.280 nan 0.000 0.522 163 R N 1.021 121.348 120.500 -0.287 0.000 2.784 163 R HA 0.431 4.771 4.340 0.000 0.000 0.266 163 R C -1.222 174.845 176.300 -0.389 0.000 1.044 163 R CA 0.771 56.724 56.100 -0.246 0.000 1.151 163 R CB 0.423 30.652 30.300 -0.117 0.000 1.037 163 R HN 0.076 nan 8.270 nan 0.000 0.478 164 Y N -0.357 119.940 120.300 -0.005 0.000 2.512 164 Y HA 0.359 4.909 4.550 0.000 0.000 0.348 164 Y C 0.297 176.199 175.900 0.003 0.000 0.990 164 Y CA -0.961 57.117 58.100 -0.037 0.000 1.033 164 Y CB 1.940 40.349 38.460 -0.085 0.000 1.259 164 Y HN 0.391 nan 8.280 nan 0.000 0.461 165 R N 1.598 122.179 120.500 0.135 0.000 4.263 165 R HA 0.599 4.939 4.340 0.000 0.000 0.248 165 R C -0.383 176.026 176.300 0.181 0.000 1.796 165 R CA -0.116 55.974 56.100 -0.016 0.000 1.518 165 R CB -0.194 30.030 30.300 -0.127 0.000 1.342 165 R HN 0.562 nan 8.270 nan 0.000 0.706 169 Q N 0.159 119.867 119.800 -0.153 0.000 2.173 169 Q HA -0.111 4.229 4.340 0.000 0.000 0.208 169 Q C 1.689 177.610 176.000 -0.131 0.000 0.989 169 Q CA 2.248 57.979 55.803 -0.119 0.000 0.872 169 Q CB -0.165 28.528 28.738 -0.074 0.000 0.909 169 Q HN 0.491 nan 8.270 nan 0.000 0.420 170 S N 0.222 115.838 115.700 -0.142 0.000 2.359 170 S HA -0.129 4.341 4.470 0.000 0.000 0.224 170 S C 2.132 176.643 174.600 -0.149 0.000 1.035 170 S CA 1.307 59.434 58.200 -0.122 0.000 1.018 170 S CB -0.258 62.876 63.200 -0.110 0.000 0.876 170 S HN 0.171 nan 8.310 nan 0.000 0.448 171 V N 2.113 121.867 119.914 -0.267 0.000 2.407 171 V HA -0.079 4.042 4.120 0.000 0.000 0.248 171 V C 1.612 177.607 176.094 -0.166 0.000 1.055 171 V CA 1.019 63.136 62.300 -0.304 0.000 1.049 171 V CB -1.351 30.007 31.823 -0.776 0.000 0.662 171 V HN 0.553 nan 8.190 nan 0.000 0.455 175 T N 0.967 115.538 114.554 0.028 0.000 2.746 175 T HA -0.161 4.189 4.350 0.000 0.000 0.267 175 T C 1.291 175.995 174.700 0.006 0.000 1.039 175 T CA 1.813 63.909 62.100 -0.006 0.000 1.142 175 T CB -0.430 68.482 68.868 0.074 0.000 0.866 175 T HN 0.293 nan 8.240 nan 0.000 0.444 176 Y N 2.315 122.576 120.300 -0.065 0.000 2.114 176 Y HA -0.141 4.409 4.550 0.000 0.000 0.284 176 Y C 2.510 178.436 175.900 0.044 0.000 1.143 176 Y CA 1.302 59.391 58.100 -0.018 0.000 1.135 176 Y CB -0.270 38.146 38.460 -0.074 0.000 0.980 176 Y HN -0.018 nan 8.280 nan 0.000 0.499 177 R N 0.108 120.587 120.500 -0.036 0.000 2.103 177 R HA -0.192 4.148 4.340 0.000 0.000 0.242 177 R C 2.363 178.574 176.300 -0.149 0.000 1.142 177 R CA 1.393 57.422 56.100 -0.118 0.000 0.960 177 R CB -0.810 29.497 30.300 0.011 0.000 0.858 177 R HN 0.465 nan 8.270 nan 0.000 0.439 178 A N 0.805 123.559 122.820 -0.111 0.000 2.168 178 A HA -0.048 4.272 4.320 0.000 0.000 0.215 178 A C 0.671 178.160 177.584 -0.159 0.000 1.152 178 A CA 0.857 52.820 52.037 -0.123 0.000 0.716 178 A CB 0.086 19.013 19.000 -0.122 0.000 0.794 178 A HN 0.276 nan 8.150 nan 0.000 0.465 179 N N -0.766 117.840 118.700 -0.157 0.000 2.598 179 N HA 0.112 4.852 4.740 0.000 0.000 0.295 179 N C 0.485 175.955 175.510 -0.066 0.000 1.729 179 N CA -0.349 52.644 53.050 -0.096 0.000 0.877 179 N CB 0.418 38.838 38.487 -0.113 0.000 1.405 179 N HN 0.185 nan 8.380 nan 0.000 0.491 180 R N 1.314 121.670 120.500 -0.240 0.000 2.122 180 R HA -0.191 4.149 4.340 0.000 0.000 0.236 180 R C 1.742 177.966 176.300 -0.127 0.000 1.129 180 R CA 1.548 57.432 56.100 -0.361 0.000 0.925 180 R CB -0.375 29.768 30.300 -0.262 0.000 0.850 180 R HN 0.522 nan 8.270 nan 0.000 0.431 181 E N -0.503 119.666 120.200 -0.051 0.000 2.085 181 E HA -0.202 4.148 4.350 0.000 0.000 0.194 181 E C 1.961 178.568 176.600 0.012 0.000 0.994 181 E CA 1.103 57.498 56.400 -0.007 0.000 0.801 181 E CB -0.213 29.488 29.700 0.002 0.000 0.743 181 E HN 0.266 nan 8.360 nan 0.000 0.453 182 F N 0.047 119.917 119.950 -0.132 0.000 2.046 182 F HA -0.288 4.239 4.527 0.000 0.000 0.297 182 F C 1.836 177.500 175.800 -0.226 0.000 1.123 182 F CA 1.801 59.676 58.000 -0.210 0.000 1.199 182 F CB -0.338 38.472 39.000 -0.317 0.000 0.972 182 F HN 0.078 nan 8.300 nan 0.000 0.474 183 Y N 0.620 120.933 120.300 0.022 0.000 2.314 183 Y HA -0.160 4.390 4.550 0.000 0.000 0.293 183 Y C 2.370 178.267 175.900 -0.005 0.000 1.129 183 Y CA 1.305 59.397 58.100 -0.013 0.000 1.201 183 Y CB -0.843 37.762 38.460 0.242 0.000 0.999 183 Y HN 0.125 nan 8.280 nan 0.000 0.541 184 D N -0.858 119.630 120.400 0.147 0.000 2.144 184 D HA -0.132 4.508 4.640 0.000 0.000 0.199 184 D C 1.982 178.289 176.300 0.012 0.000 0.984 184 D CA 1.717 55.784 54.000 0.111 0.000 0.834 184 D CB -0.288 40.566 40.800 0.090 0.000 0.955 184 D HN 0.294 nan 8.370 nan 0.000 0.465 185 T N 1.319 115.834 114.554 -0.065 0.000 2.737 185 T HA -0.062 4.288 4.350 0.000 0.000 0.265 185 T C 2.268 176.894 174.700 -0.124 0.000 1.038 185 T CA 0.509 62.549 62.100 -0.099 0.000 1.144 185 T CB -0.121 68.663 68.868 -0.139 0.000 0.866 185 T HN 0.143 nan 8.240 nan 0.000 0.434 186 I N 1.077 121.523 120.570 -0.207 0.000 2.127 186 I HA -0.220 3.950 4.170 0.000 0.000 0.241 186 I C 2.927 179.005 176.117 -0.066 0.000 1.075 186 I CA 1.321 62.514 61.300 -0.179 0.000 1.334 186 I CB -0.442 37.406 38.000 -0.253 0.000 1.040 186 I HN 0.234 nan 8.210 nan 0.000 0.405 187 Q N 0.260 120.055 119.800 -0.010 0.000 2.170 187 Q HA -0.268 4.072 4.340 0.000 0.000 0.203 187 Q C 2.003 178.000 176.000 -0.005 0.000 0.976 187 Q CA 1.294 57.102 55.803 0.009 0.000 0.858 187 Q CB -0.289 28.476 28.738 0.044 0.000 0.907 187 Q HN 0.571 nan 8.270 nan 0.000 0.433 188 Q N 1.307 121.102 119.800 -0.008 0.000 2.491 188 Q HA -0.075 4.265 4.340 0.000 0.000 0.214 188 Q C -0.045 175.943 176.000 -0.020 0.000 0.970 188 Q CA 0.442 56.239 55.803 -0.010 0.000 0.960 188 Q CB 0.088 28.822 28.738 -0.007 0.000 0.996 188 Q HN 0.195 nan 8.270 nan 0.000 0.524 189 K N -1.723 118.661 120.400 -0.027 0.000 3.307 189 K HA 0.245 4.565 4.320 0.000 0.000 0.188 189 K C -1.271 175.313 176.600 -0.027 0.000 1.063 189 K CA -0.448 55.822 56.287 -0.029 0.000 0.949 189 K CB 0.695 33.172 32.500 -0.039 0.000 0.707 189 K HN -0.134 nan 8.250 nan 0.000 0.441 190 T N 0.661 115.203 114.554 -0.020 0.000 3.071 190 T HA 0.310 4.660 4.350 0.000 0.000 0.311 190 T C -1.185 173.511 174.700 -0.007 0.000 1.042 190 T CA -0.875 61.215 62.100 -0.016 0.000 1.028 190 T CB 1.865 70.718 68.868 -0.024 0.000 1.068 190 T HN 0.136 nan 8.240 nan 0.000 0.451 191 K N 1.846 122.246 120.400 0.000 0.000 2.172 191 K HA 0.340 4.660 4.320 0.000 0.000 0.276 191 K C 0.439 177.052 176.600 0.021 0.000 1.013 191 K CA -0.939 55.352 56.287 0.007 0.000 0.913 191 K CB 0.992 33.496 32.500 0.006 0.000 1.055 191 K HN 0.233 nan 8.250 nan 0.000 0.461 192 K N 2.930 123.342 120.400 0.021 0.000 2.972 192 K HA -0.009 4.311 4.320 0.000 0.000 0.257 192 K C -0.129 176.499 176.600 0.045 0.000 1.118 192 K CA 0.094 56.404 56.287 0.039 0.000 1.142 192 K CB -1.133 31.381 32.500 0.024 0.000 1.252 192 K HN 0.478 nan 8.250 nan 0.000 0.266 193 V N -0.455 119.492 119.914 0.056 0.000 2.509 193 V HA -0.012 4.108 4.120 0.000 0.000 0.297 193 V C 0.502 176.607 176.094 0.018 0.000 1.014 193 V CA -0.536 61.788 62.300 0.040 0.000 1.127 193 V CB 0.468 32.322 31.823 0.051 0.000 0.925 193 V HN 0.301 nan 8.190 nan 0.000 0.480 194 D N 4.047 124.437 120.400 -0.016 0.000 2.317 194 D HA 0.172 4.812 4.640 0.000 0.000 0.252 194 D C 1.036 177.281 176.300 -0.090 0.000 1.174 194 D CA -0.271 53.695 54.000 -0.056 0.000 0.866 194 D CB 1.559 42.340 40.800 -0.032 0.000 1.127 194 D HN 0.688 nan 8.370 nan 0.000 0.467 195 L N 3.567 124.680 121.223 -0.183 0.000 2.261 195 L HA -0.191 4.149 4.340 0.000 0.000 0.216 195 L C 2.411 179.218 176.870 -0.105 0.000 1.114 195 L CA 1.044 55.775 54.840 -0.182 0.000 0.777 195 L CB -0.256 41.626 42.059 -0.296 0.000 0.910 195 L HN 0.478 nan 8.230 nan 0.000 0.440 196 A N -1.173 121.600 122.820 -0.079 0.000 2.119 196 A HA -0.115 4.205 4.320 0.000 0.000 0.217 196 A C 0.966 178.517 177.584 -0.055 0.000 1.153 196 A CA 0.978 52.971 52.037 -0.072 0.000 0.692 196 A CB -0.169 18.801 19.000 -0.050 0.000 0.799 196 A HN 0.276 nan 8.150 nan 0.000 0.458 197 D N 0.307 120.680 120.400 -0.045 0.000 3.058 197 D HA 0.351 4.991 4.640 0.000 0.000 0.272 197 D C -0.660 175.627 176.300 -0.022 0.000 1.350 197 D CA 0.235 54.218 54.000 -0.029 0.000 0.863 197 D CB 0.574 41.362 40.800 -0.020 0.000 1.064 197 D HN 0.079 nan 8.370 nan 0.000 0.488 198 V N 0.485 120.384 119.914 -0.026 0.000 2.769 198 V HA 0.195 4.315 4.120 0.000 0.000 0.312 198 V C 1.365 177.456 176.094 -0.005 0.000 1.061 198 V CA -0.845 61.450 62.300 -0.008 0.000 0.931 198 V CB 2.868 34.687 31.823 -0.007 0.000 1.010 198 V HN -0.073 nan 8.190 nan 0.000 0.433 199 K N 2.265 122.673 120.400 0.013 0.000 1.985 199 K HA 0.039 4.359 4.320 0.000 0.000 0.210 199 K C 1.058 177.662 176.600 0.007 0.000 1.047 199 K CA 1.561 57.856 56.287 0.014 0.000 0.932 199 K CB -0.200 32.318 32.500 0.029 0.000 0.716 199 K HN 0.781 nan 8.250 nan 0.000 0.439 200 A N 1.424 124.258 122.820 0.023 0.000 2.448 200 A HA 0.130 4.450 4.320 0.000 0.000 0.239 200 A C -0.195 177.360 177.584 -0.048 0.000 1.080 200 A CA -0.136 51.895 52.037 -0.009 0.000 0.779 200 A CB 0.306 19.305 19.000 -0.002 0.000 1.026 200 A HN 0.214 nan 8.150 nan 0.000 0.499 201 S N 0.953 116.605 115.700 -0.080 0.000 2.404 201 S HA 0.441 4.911 4.470 0.000 0.000 0.309 201 S C -0.229 174.334 174.600 -0.061 0.000 1.076 201 S CA -0.155 58.009 58.200 -0.060 0.000 1.095 201 S CB 0.012 63.197 63.200 -0.026 0.000 0.972 201 S HN 0.457 nan 8.310 nan 0.000 0.484 202 I N 3.658 124.187 120.570 -0.067 0.000 2.365 202 I HA 0.344 4.514 4.170 0.000 0.000 0.291 202 I C -0.515 175.535 176.117 -0.111 0.000 1.004 202 I CA -0.750 60.505 61.300 -0.075 0.000 1.311 202 I CB 1.154 39.102 38.000 -0.087 0.000 1.401 202 I HN 0.380 nan 8.210 nan 0.000 0.491 203 L N 8.861 130.015 121.223 -0.115 0.000 2.401 203 L HA 0.477 4.817 4.340 0.000 0.000 0.263 203 L C -0.813 175.823 176.870 -0.391 0.000 1.004 203 L CA -0.429 54.201 54.840 -0.350 0.000 0.881 203 L CB 1.059 42.794 42.059 -0.541 0.000 1.219 203 L HN 0.487 nan 8.230 nan 0.000 0.441 204 L N 2.698 123.738 121.223 -0.304 0.000 2.275 204 L HA 0.710 5.051 4.340 0.000 0.000 0.288 204 L C -0.629 176.061 176.870 -0.299 0.000 1.046 204 L CA -0.487 54.222 54.840 -0.218 0.000 0.805 204 L CB 1.189 43.258 42.059 0.016 0.000 1.193 204 L HN 0.437 nan 8.230 nan 0.000 0.426 205 I N 3.460 123.830 120.570 -0.333 0.000 2.420 205 I HA 0.335 4.505 4.170 0.000 0.000 0.282 205 I C 0.170 176.235 176.117 -0.088 0.000 1.019 205 I CA -0.156 61.010 61.300 -0.223 0.000 1.130 205 I CB 1.842 39.747 38.000 -0.157 0.000 1.262 205 I HN 0.916 nan 8.210 nan 0.000 0.454 206 S N 3.328 118.950 115.700 -0.129 0.000 2.690 206 S HA 0.484 4.954 4.470 0.000 0.000 0.291 206 S C 1.137 175.452 174.600 -0.476 0.000 1.138 206 S CA -0.294 57.823 58.200 -0.137 0.000 1.013 206 S CB 1.776 64.963 63.200 -0.022 0.000 1.053 206 S HN 0.713 nan 8.310 nan 0.000 0.539 207 G N -0.627 107.936 108.800 -0.396 0.000 2.534 207 G HA2 0.189 4.149 3.960 0.000 0.000 0.217 207 G HA3 0.189 4.149 3.960 0.000 0.000 0.217 207 G C 0.645 175.412 174.900 -0.222 0.000 1.128 207 G CA 0.767 45.576 45.100 -0.485 0.000 0.784 207 G HN 1.433 nan 8.290 nan 0.000 0.542 208 C N -3.115 116.115 119.300 -0.117 0.000 3.314 208 C HA 0.698 5.158 4.460 0.000 0.000 0.344 208 C C -0.626 174.357 174.990 -0.011 0.000 1.461 208 C CA -1.398 57.599 59.018 -0.036 0.000 1.249 208 C CB 1.330 29.074 27.740 0.007 0.000 1.632 208 C HN 0.150 nan 8.230 nan 0.000 0.452 209 Q N 0.898 120.705 119.800 0.012 0.000 2.317 209 Q HA 0.237 4.577 4.340 0.000 0.000 0.229 209 Q C 0.439 176.454 176.000 0.025 0.000 0.984 209 Q CA -0.130 55.682 55.803 0.014 0.000 0.911 209 Q CB 0.860 29.607 28.738 0.014 0.000 1.217 209 Q HN 0.729 nan 8.270 nan 0.000 0.501 210 D N 0.452 120.862 120.400 0.016 0.000 2.263 210 D HA -0.150 4.490 4.640 0.000 0.000 0.208 210 D C 1.052 177.380 176.300 0.047 0.000 0.971 210 D CA 1.166 55.185 54.000 0.032 0.000 0.867 210 D CB -0.108 40.693 40.800 0.002 0.000 0.929 210 D HN 0.682 nan 8.370 nan 0.000 0.492 211 N N -0.766 117.955 118.700 0.036 0.000 2.235 211 N HA 0.029 4.769 4.740 0.000 0.000 0.209 211 N C 0.258 175.821 175.510 0.089 0.000 1.122 211 N CA -0.249 52.827 53.050 0.043 0.000 0.845 211 N CB 0.492 38.968 38.487 -0.018 0.000 1.004 211 N HN 0.045 nan 8.380 nan 0.000 0.499 212 Q N 0.216 120.083 119.800 0.112 0.000 2.572 212 Q HA 0.562 4.902 4.340 0.000 0.000 0.284 212 Q C -1.143 174.896 176.000 0.065 0.000 1.091 212 Q CA -0.947 54.977 55.803 0.201 0.000 0.840 212 Q CB 2.335 31.147 28.738 0.123 0.000 1.433 212 Q HN 0.103 nan 8.270 nan 0.000 0.471 213 L N 0.092 121.249 121.223 -0.110 0.000 2.341 213 L HA 0.538 4.878 4.340 0.000 0.000 0.267 213 L C -0.746 176.049 176.870 -0.124 0.000 1.009 213 L CA -0.792 53.803 54.840 -0.409 0.000 0.819 213 L CB 2.391 43.633 42.059 -1.361 0.000 1.323 213 L HN 0.516 nan 8.230 nan 0.000 0.425 214 S N 1.081 116.780 115.700 -0.002 0.000 2.442 214 S HA 0.290 4.760 4.470 0.000 0.000 0.297 214 S C -0.486 174.260 174.600 0.245 0.000 1.131 214 S CA -0.426 57.844 58.200 0.115 0.000 1.092 214 S CB 1.444 64.685 63.200 0.069 0.000 0.998 214 S HN 0.478 nan 8.310 nan 0.000 0.478 215 Q N 1.824 121.756 119.800 0.220 0.000 2.288 215 Q HA 0.173 4.513 4.340 0.000 0.000 0.254 215 Q C -0.985 175.019 176.000 0.006 0.000 0.932 215 Q CA -0.395 55.470 55.803 0.103 0.000 0.902 215 Q CB 0.671 29.446 28.738 0.061 0.000 1.203 215 Q HN 0.562 nan 8.270 nan 0.000 0.415 216 D N 2.885 123.239 120.400 -0.076 0.000 2.396 216 D HA 0.346 4.986 4.640 0.000 0.000 0.225 216 D C -0.114 176.117 176.300 -0.115 0.000 1.121 216 D CA -0.164 53.776 54.000 -0.101 0.000 0.853 216 D CB 0.677 41.395 40.800 -0.137 0.000 1.043 216 D HN 0.590 nan 8.370 nan 0.000 0.500 217 G N 1.892 110.640 108.800 -0.087 0.000 2.588 217 G HA2 0.417 4.377 3.960 0.000 0.000 0.278 217 G HA3 0.417 4.377 3.960 0.000 0.000 0.278 217 G C 0.844 175.641 174.900 -0.172 0.000 1.307 217 G CA -0.058 44.990 45.100 -0.086 0.000 1.016 217 G HN 0.591 nan 8.290 nan 0.000 0.503 218 A N -1.374 121.296 122.820 -0.250 0.000 2.072 218 A HA 0.340 4.660 4.320 0.000 0.000 0.216 218 A C 1.383 178.403 177.584 -0.941 0.000 1.156 218 A CA 0.801 52.472 52.037 -0.611 0.000 0.701 218 A CB -0.096 18.435 19.000 -0.782 0.000 0.816 218 A HN 0.483 nan 8.150 nan 0.000 0.458 219 F N -0.732 119.185 119.950 -0.055 0.000 2.746 219 F HA 0.247 4.774 4.527 0.000 0.000 0.320 219 F C -0.047 175.713 175.800 -0.068 0.000 1.097 219 F CA -0.067 57.899 58.000 -0.057 0.000 1.195 219 F CB 0.415 39.386 39.000 -0.047 0.000 1.056 219 F HN 0.361 nan 8.300 nan 0.000 0.562 220 N N -1.328 117.393 118.700 0.035 0.000 4.409 220 N HA 0.268 5.008 4.740 0.000 0.000 0.208 220 N C -0.470 175.020 175.510 -0.033 0.000 1.233 220 N CA -0.456 52.583 53.050 -0.019 0.000 0.881 220 N CB -0.150 38.327 38.487 -0.017 0.000 1.507 220 N HN 0.029 nan 8.380 nan 0.000 0.511 221 G N -1.018 107.752 108.800 -0.052 0.000 2.630 221 G HA2 0.400 4.360 3.960 0.000 0.000 0.236 221 G HA3 0.400 4.360 3.960 0.000 0.000 0.236 221 G C 1.088 175.997 174.900 0.015 0.000 1.248 221 G CA -0.094 44.996 45.100 -0.018 0.000 0.844 221 G HN 1.002 nan 8.290 nan 0.000 0.588 222 A N 1.583 124.436 122.820 0.056 0.000 1.877 222 A HA -0.050 4.271 4.320 0.000 0.000 0.216 222 A C 2.074 179.725 177.584 0.112 0.000 1.186 222 A CA 2.034 54.116 52.037 0.076 0.000 0.620 222 A CB -0.595 18.463 19.000 0.097 0.000 0.822 222 A HN 0.878 nan 8.150 nan 0.000 0.443 223 F N 1.553 121.510 119.950 0.012 0.000 2.051 223 F HA -0.147 4.380 4.527 0.000 0.000 0.296 223 F C 2.414 178.213 175.800 -0.002 0.000 1.122 223 F CA 2.406 60.415 58.000 0.015 0.000 1.201 223 F CB -1.128 37.899 39.000 0.045 0.000 0.978 223 F HN 0.206 nan 8.300 nan 0.000 0.472 224 T N 0.427 114.751 114.554 -0.383 0.000 2.699 224 T HA -0.158 4.192 4.350 0.000 0.000 0.268 224 T C 2.173 176.696 174.700 -0.296 0.000 1.036 224 T CA 1.626 63.431 62.100 -0.491 0.000 1.147 224 T CB -1.358 67.354 68.868 -0.259 0.000 0.862 224 T HN 0.497 nan 8.240 nan 0.000 0.446 225 G N 1.143 109.854 108.800 -0.147 0.000 2.446 225 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 225 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 225 G C 1.605 176.457 174.900 -0.081 0.000 1.168 225 G CA 0.614 45.667 45.100 -0.077 0.000 0.771 225 G HN 0.368 nan 8.290 nan 0.000 0.551 226 Q N -0.206 119.539 119.800 -0.092 0.000 2.230 226 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 226 Q C 2.539 178.456 176.000 -0.139 0.000 0.963 226 Q CA 0.438 56.196 55.803 -0.075 0.000 0.866 226 Q CB -0.349 28.373 28.738 -0.027 0.000 0.931 226 Q HN 0.582 nan 8.270 nan 0.000 0.452 227 L N 0.144 121.198 121.223 -0.281 0.000 2.017 227 L HA -0.167 4.173 4.340 0.000 0.000 0.208 227 L C 2.084 178.935 176.870 -0.031 0.000 1.073 227 L CA 1.103 55.754 54.840 -0.315 0.000 0.745 227 L CB -0.239 41.476 42.059 -0.573 0.000 0.894 227 L HN 0.165 nan 8.230 nan 0.000 0.432 228 L N -0.344 120.853 121.223 -0.042 0.000 2.131 228 L HA -0.213 4.127 4.340 0.000 0.000 0.210 228 L C 2.784 179.736 176.870 0.137 0.000 1.092 228 L CA 1.367 56.260 54.840 0.089 0.000 0.759 228 L CB -0.553 41.513 42.059 0.011 0.000 0.903 228 L HN 0.332 nan 8.230 nan 0.000 0.435 229 R N 0.511 121.046 120.500 0.058 0.000 2.075 229 R HA -0.131 4.209 4.340 0.000 0.000 0.232 229 R C 2.253 178.611 176.300 0.096 0.000 1.126 229 R CA 1.698 57.832 56.100 0.057 0.000 0.963 229 R CB -0.182 30.129 30.300 0.018 0.000 0.858 229 R HN 0.350 nan 8.270 nan 0.000 0.435 230 V N -1.855 118.119 119.914 0.100 0.000 2.591 230 V HA -0.094 4.026 4.120 0.000 0.000 0.249 230 V C 2.004 178.291 176.094 0.322 0.000 1.053 230 V CA 1.311 63.691 62.300 0.134 0.000 1.068 230 V CB -1.076 30.724 31.823 -0.037 0.000 0.689 230 V HN 0.521 nan 8.190 nan 0.000 0.462 231 W N 2.065 123.496 121.300 0.218 0.000 2.392 231 W HA -0.052 4.608 4.660 0.000 0.000 0.279 231 W C 1.373 178.005 176.519 0.190 0.000 1.225 231 W CA 1.408 58.921 57.345 0.279 0.000 1.233 231 W CB -0.071 29.553 29.460 0.274 0.000 1.122 231 W HN 0.392 nan 8.180 nan 0.000 0.561 232 K N 1.960 122.443 120.400 0.138 0.000 3.356 232 K HA -0.296 4.024 4.320 0.000 0.000 0.270 232 K C 0.024 176.516 176.600 -0.181 0.000 0.901 232 K CA 1.010 57.287 56.287 -0.017 0.000 0.688 232 K CB -1.743 30.752 32.500 -0.009 0.000 1.460 232 K HN 0.433 nan 8.250 nan 0.000 0.458 233 N N -1.421 117.189 118.700 -0.149 0.000 2.740 233 N HA -0.223 4.517 4.740 0.000 0.000 0.248 233 N C 0.582 175.843 175.510 -0.416 0.000 1.062 233 N CA 1.500 54.456 53.050 -0.157 0.000 0.704 233 N CB -1.517 36.927 38.487 -0.072 0.000 0.968 233 N HN 0.953 nan 8.380 nan 0.000 0.547 234 G N -1.485 106.597 108.800 -1.196 0.000 2.159 234 G HA2 -0.323 3.637 3.960 0.000 0.000 0.256 234 G HA3 -0.323 3.637 3.960 0.000 0.000 0.256 234 G C 0.610 175.040 174.900 -0.783 0.000 0.977 234 G CA 0.406 44.771 45.100 -1.225 0.000 0.652 234 G HN 0.331 nan 8.290 nan 0.000 0.531 235 L N -0.203 120.675 121.223 -0.575 0.000 2.592 235 L HA 0.395 4.735 4.340 0.000 0.000 0.227 235 L C 1.116 177.842 176.870 -0.239 0.000 1.127 235 L CA -0.350 54.305 54.840 -0.307 0.000 0.884 235 L CB -0.372 41.578 42.059 -0.180 0.000 1.065 235 L HN 0.416 nan 8.230 nan 0.000 0.457 236 Y N 1.780 121.827 120.300 -0.422 0.000 2.442 236 Y HA 0.220 4.770 4.550 0.000 0.000 0.330 236 Y C 0.248 176.085 175.900 -0.104 0.000 1.129 236 Y CA -0.296 57.711 58.100 -0.156 0.000 1.365 236 Y CB 0.233 38.729 38.460 0.060 0.000 1.233 236 Y HN -0.100 nan 8.280 nan 0.000 0.529 237 K N 5.177 125.047 120.400 -0.884 0.000 2.307 237 K HA 0.704 5.024 4.320 0.000 0.000 0.263 237 K C -0.293 175.761 176.600 -0.910 0.000 0.973 237 K CA -0.224 55.681 56.287 -0.637 0.000 0.846 237 K CB 1.337 33.632 32.500 -0.343 0.000 1.100 237 K HN 1.001 nan 8.250 nan 0.000 0.438 238 G N 0.643 109.164 108.800 -0.465 0.000 2.359 238 G HA2 0.024 3.984 3.960 0.000 0.000 0.293 238 G HA3 0.024 3.984 3.960 0.000 0.000 0.293 238 G C -0.949 174.009 174.900 0.098 0.000 1.300 238 G CA -0.614 44.390 45.100 -0.161 0.000 0.888 238 G HN 0.520 nan 8.290 nan 0.000 0.541 239 S N -1.251 114.553 115.700 0.173 0.000 2.738 239 S HA 0.593 5.063 4.470 0.000 0.000 0.284 239 S C 0.992 175.737 174.600 0.242 0.000 1.146 239 S CA -0.259 58.043 58.200 0.170 0.000 0.997 239 S CB 1.124 64.417 63.200 0.156 0.000 1.081 239 S HN 0.619 nan 8.310 nan 0.000 0.553 240 Y N 0.758 121.158 120.300 0.167 0.000 2.181 240 Y HA -0.045 4.505 4.550 0.000 0.000 0.288 240 Y C 2.905 178.999 175.900 0.324 0.000 1.146 240 Y CA 1.594 59.850 58.100 0.260 0.000 1.164 240 Y CB -0.242 38.318 38.460 0.166 0.000 0.982 240 Y HN 0.550 nan 8.280 nan 0.000 0.515 241 R N -0.666 119.982 120.500 0.247 0.000 2.073 241 R HA -0.143 4.197 4.340 0.000 0.000 0.234 241 R C 2.346 178.704 176.300 0.097 0.000 1.134 241 R CA 1.645 57.684 56.100 -0.100 0.000 0.952 241 R CB -0.677 29.504 30.300 -0.198 0.000 0.850 241 R HN 0.219 nan 8.270 nan 0.000 0.433 242 S N 0.809 116.627 115.700 0.197 0.000 2.382 242 S HA -0.135 4.336 4.470 0.000 0.000 0.228 242 S C 1.512 176.319 174.600 0.344 0.000 1.027 242 S CA 0.992 59.345 58.200 0.256 0.000 0.991 242 S CB -0.320 63.065 63.200 0.308 0.000 0.823 242 S HN 0.236 nan 8.310 nan 0.000 0.469 243 F N 2.393 122.458 119.950 0.191 0.000 2.069 243 F HA -0.163 4.364 4.527 0.000 0.000 0.298 243 F C 2.270 178.106 175.800 0.061 0.000 1.113 243 F CA 2.005 59.970 58.000 -0.059 0.000 1.214 243 F CB -1.105 37.858 39.000 -0.062 0.000 0.978 243 F HN 0.300 nan 8.300 nan 0.000 0.474 244 H N 0.261 119.405 119.070 0.125 0.000 2.290 244 H HA -0.144 4.412 4.556 0.000 0.000 0.298 244 H C 2.226 177.553 175.328 -0.002 0.000 1.087 244 H CA 2.565 58.658 56.048 0.075 0.000 1.291 244 H CB -0.330 29.580 29.762 0.246 0.000 1.369 244 H HN 0.245 nan 8.280 nan 0.000 0.492 245 K N -0.253 120.094 120.400 -0.088 0.000 2.103 245 K HA -0.103 4.217 4.320 0.000 0.000 0.207 245 K C 2.363 178.895 176.600 -0.113 0.000 1.048 245 K CA 1.001 57.205 56.287 -0.138 0.000 0.930 245 K CB -0.130 32.358 32.500 -0.020 0.000 0.716 245 K HN 0.415 nan 8.250 nan 0.000 0.444 246 A N 1.117 123.900 122.820 -0.063 0.000 1.968 246 A HA -0.084 4.236 4.320 0.000 0.000 0.217 246 A C 2.036 179.553 177.584 -0.112 0.000 1.169 246 A CA 1.037 53.048 52.037 -0.043 0.000 0.638 246 A CB -0.378 18.637 19.000 0.024 0.000 0.812 246 A HN 0.143 nan 8.150 nan 0.000 0.446 247 I N 0.078 120.526 120.570 -0.203 0.000 2.162 247 I HA -0.176 3.994 4.170 0.000 0.000 0.238 247 I C 2.555 178.607 176.117 -0.108 0.000 1.076 247 I CA 1.373 62.573 61.300 -0.167 0.000 1.353 247 I CB -0.485 37.410 38.000 -0.176 0.000 1.063 247 I HN 0.292 nan 8.210 nan 0.000 0.408 248 V N -0.267 119.536 119.914 -0.186 0.000 2.453 248 V HA -0.285 3.835 4.120 0.000 0.000 0.252 248 V C 2.553 178.598 176.094 -0.081 0.000 1.068 248 V CA 1.778 63.990 62.300 -0.146 0.000 1.070 248 V CB -0.972 30.701 31.823 -0.250 0.000 0.664 248 V HN 0.300 nan 8.190 nan 0.000 0.461 249 R N 0.817 121.269 120.500 -0.080 0.000 2.120 249 R HA 0.036 4.376 4.340 0.000 0.000 0.234 249 R C 1.644 177.932 176.300 -0.021 0.000 1.123 249 R CA 1.154 57.230 56.100 -0.041 0.000 0.975 249 R CB -0.398 29.884 30.300 -0.029 0.000 0.866 249 R HN 0.700 nan 8.270 nan 0.000 0.446 253 P HA -0.149 nan 4.420 nan 0.000 0.221 253 P C 0.696 178.003 177.300 0.011 0.000 1.145 253 P CA 1.331 64.437 63.100 0.010 0.000 0.795 253 P CB 0.146 31.844 31.700 -0.002 0.000 0.775 254 D N -1.138 119.285 120.400 0.038 0.000 2.340 254 D HA -0.057 4.583 4.640 0.000 0.000 0.220 254 D C 0.612 176.981 176.300 0.115 0.000 1.039 254 D CA 0.222 54.257 54.000 0.059 0.000 0.866 254 D CB 0.036 40.896 40.800 0.099 0.000 0.913 254 D HN 0.257 nan 8.370 nan 0.000 0.523 255 Q N 0.380 120.235 119.800 0.091 0.000 2.483 255 Q HA 0.263 4.603 4.340 0.000 0.000 0.245 255 Q C -1.638 174.396 176.000 0.056 0.000 0.902 255 Q CA -0.308 55.550 55.803 0.092 0.000 0.767 255 Q CB 1.519 30.331 28.738 0.124 0.000 1.341 255 Q HN -0.122 nan 8.270 nan 0.000 0.453 256 T N 5.457 120.032 114.554 0.034 0.000 2.815 256 T HA 0.459 4.809 4.350 0.000 0.000 0.289 256 T C -2.640 172.063 174.700 0.005 0.000 1.000 256 T CA -1.278 60.833 62.100 0.018 0.000 0.958 256 T CB 1.390 70.270 68.868 0.021 0.000 0.944 256 T HN 0.393 nan 8.240 nan 0.000 0.442 257 P HA 0.085 nan 4.420 nan 0.000 0.271 257 P C -0.457 176.933 177.300 0.150 0.000 1.218 257 P CA -0.365 62.666 63.100 -0.116 0.000 0.780 257 P CB 0.905 32.403 31.700 -0.336 0.000 0.901 258 N N 1.511 120.249 118.700 0.063 0.000 2.456 258 N HA 0.330 5.070 4.740 0.000 0.000 0.296 258 N C -1.424 174.082 175.510 -0.007 0.000 1.102 258 N CA -0.582 52.534 53.050 0.110 0.000 0.924 258 N CB 0.717 39.227 38.487 0.038 0.000 1.186 258 N HN 0.242 nan 8.380 nan 0.000 0.492 259 F N 4.200 123.978 119.950 -0.287 0.000 2.359 259 F HA 0.426 4.953 4.527 0.000 0.000 0.369 259 F C -1.466 174.276 175.800 -0.097 0.000 1.084 259 F CA -0.767 56.984 58.000 -0.415 0.000 1.096 259 F CB 0.181 38.671 39.000 -0.850 0.000 1.335 259 F HN 0.319 nan 8.300 nan 0.000 0.457 260 F N 4.920 124.661 119.950 -0.347 0.000 2.458 260 F HA 0.589 5.116 4.527 0.000 0.000 0.336 260 F C -0.322 175.290 175.800 -0.312 0.000 1.114 260 F CA -0.546 57.321 58.000 -0.221 0.000 0.987 260 F CB 1.455 40.364 39.000 -0.152 0.000 1.130 260 F HN 0.422 nan 8.300 nan 0.000 0.458 261 T N 3.007 117.056 114.554 -0.842 0.000 2.829 261 T HA 0.938 5.289 4.350 0.000 0.000 0.280 261 T C -0.689 173.527 174.700 -0.806 0.000 0.999 261 T CA -0.511 61.200 62.100 -0.648 0.000 0.983 261 T CB 1.586 70.236 68.868 -0.363 0.000 0.968 261 T HN 0.931 nan 8.240 nan 0.000 0.446 262 A N 1.525 124.055 122.820 -0.484 0.000 2.564 262 A HA 1.054 5.374 4.320 0.000 0.000 0.288 262 A C 0.623 178.094 177.584 -0.187 0.000 1.164 262 A CA -0.195 51.629 52.037 -0.354 0.000 0.712 262 A CB 0.895 19.740 19.000 -0.257 0.000 1.303 262 A HN 2.374 nan 8.150 nan 0.000 0.418 263 G N -0.775 107.945 108.800 -0.133 0.000 2.598 263 G HA2 0.002 3.962 3.960 0.000 0.000 0.244 263 G HA3 0.002 3.962 3.960 0.000 0.000 0.244 263 G C 0.094 174.952 174.900 -0.069 0.000 1.302 263 G CA -0.009 45.042 45.100 -0.082 0.000 0.903 263 G HN 1.664 nan 8.290 nan 0.000 0.575 264 T N 4.799 119.326 114.554 -0.046 0.000 2.769 264 T HA 0.470 4.820 4.350 0.000 0.000 0.293 264 T C -1.546 173.138 174.700 -0.027 0.000 0.931 264 T CA 0.294 62.375 62.100 -0.032 0.000 1.139 264 T CB 1.062 69.918 68.868 -0.020 0.000 0.881 264 T HN 0.653 nan 8.240 nan 0.000 0.532 265 P HA 0.057 nan 4.420 nan 0.000 0.265 265 P C -0.557 176.754 177.300 0.018 0.000 1.187 265 P CA 0.137 63.229 63.100 -0.014 0.000 0.766 265 P CB 0.603 32.292 31.700 -0.020 0.000 0.820 266 D N 3.837 124.268 120.400 0.053 0.000 2.472 266 D HA 0.134 4.774 4.640 0.000 0.000 0.248 266 D C -1.584 174.783 176.300 0.113 0.000 1.271 266 D CA -1.876 52.181 54.000 0.095 0.000 0.888 266 D CB 0.973 41.859 40.800 0.143 0.000 1.337 266 D HN 0.113 nan 8.370 nan 0.000 0.526 267 P HA -0.118 nan 4.420 nan 0.000 0.219 267 P C 1.201 178.554 177.300 0.088 0.000 1.146 267 P CA 0.630 63.768 63.100 0.062 0.000 0.808 267 P CB 0.413 32.139 31.700 0.043 0.000 0.779 268 A N -0.400 122.487 122.820 0.112 0.000 1.930 268 A HA -0.171 4.149 4.320 0.000 0.000 0.217 268 A C 2.078 179.787 177.584 0.210 0.000 1.175 268 A CA 1.106 53.223 52.037 0.133 0.000 0.627 268 A CB -1.646 17.422 19.000 0.115 0.000 0.815 268 A HN 0.131 nan 8.150 nan 0.000 0.443 269 F N 0.381 120.354 119.950 0.038 0.000 2.113 269 F HA -0.062 4.465 4.527 0.000 0.000 0.297 269 F C 1.580 177.406 175.800 0.043 0.000 1.103 269 F CA 1.204 59.220 58.000 0.026 0.000 1.248 269 F CB -0.596 38.374 39.000 -0.050 0.000 0.999 269 F HN 0.121 nan 8.300 nan 0.000 0.475 270 L N 0.180 121.291 121.223 -0.187 0.000 2.456 270 L HA -0.085 4.255 4.340 0.000 0.000 0.224 270 L C 1.926 178.849 176.870 0.088 0.000 1.148 270 L CA 1.296 56.016 54.840 -0.200 0.000 0.825 270 L CB -1.025 40.998 42.059 -0.059 0.000 0.937 270 L HN -0.006 nan 8.230 nan 0.000 0.450 271 K N -1.123 119.347 120.400 0.116 0.000 2.379 271 K HA 0.118 4.438 4.320 0.000 0.000 0.194 271 K C 0.782 177.485 176.600 0.172 0.000 1.031 271 K CA 0.189 56.557 56.287 0.136 0.000 1.037 271 K CB 0.212 32.773 32.500 0.101 0.000 0.824 271 K HN 0.357 nan 8.250 nan 0.000 0.516 272 Q N 0.130 120.078 119.800 0.246 0.000 2.526 272 Q HA 0.109 4.449 4.340 0.000 0.000 0.207 272 Q C -0.167 175.924 176.000 0.150 0.000 1.078 272 Q CA -0.293 55.656 55.803 0.244 0.000 1.041 272 Q CB 0.433 29.390 28.738 0.365 0.000 1.228 272 Q HN 0.002 nan 8.270 nan 0.000 0.603 273 R N 1.527 122.069 120.500 0.071 0.000 2.438 273 R HA 0.052 4.392 4.340 0.000 0.000 0.287 273 R C -1.518 174.540 176.300 -0.402 0.000 1.077 273 R CA -1.490 54.579 56.100 -0.051 0.000 1.034 273 R CB 0.418 30.763 30.300 0.074 0.000 0.993 273 R HN 0.409 nan 8.270 nan 0.000 0.459 274 P HA -0.223 nan 4.420 nan 0.000 0.223 274 P C -0.050 176.436 177.300 -1.356 0.000 1.153 274 P CA 1.787 63.861 63.100 -1.709 0.000 0.853 274 P CB 0.034 30.661 31.700 -1.789 0.000 0.777 275 F N -1.963 117.831 119.950 -0.260 0.000 2.811 275 F HA 0.214 4.741 4.527 0.000 0.000 0.342 275 F C 0.740 176.683 175.800 0.238 0.000 1.203 275 F CA -0.516 57.513 58.000 0.048 0.000 1.173 275 F CB -0.345 38.556 39.000 -0.165 0.000 1.094 275 F HN -0.366 nan 8.300 nan 0.000 0.510 276 T N 0.575 115.323 114.554 0.323 0.000 2.928 276 T HA 0.205 4.555 4.350 0.000 0.000 0.305 276 T C 1.232 176.062 174.700 0.217 0.000 1.035 276 T CA 0.234 62.489 62.100 0.260 0.000 1.145 276 T CB 2.061 71.069 68.868 0.234 0.000 0.963 276 T HN 0.023 nan 8.240 nan 0.000 0.545 277 V N 2.609 122.562 119.914 0.065 0.000 3.090 277 V HA 0.282 4.402 4.120 0.000 0.000 0.237 277 V C 0.497 176.580 176.094 -0.019 0.000 1.209 277 V CA 0.424 62.677 62.300 -0.077 0.000 1.209 277 V CB 0.047 31.692 31.823 -0.297 0.000 0.971 277 V HN 0.625 nan 8.190 nan 0.000 0.477 278 L N 0.821 122.051 121.223 0.012 0.000 2.322 278 L HA 0.483 4.823 4.340 0.000 0.000 0.281 278 L C 0.357 177.258 176.870 0.052 0.000 1.014 278 L CA -0.381 54.473 54.840 0.022 0.000 0.815 278 L CB 1.780 43.845 42.059 0.011 0.000 1.247 278 L HN 0.138 nan 8.230 nan 0.000 0.421 279 E N 0.000 120.231 120.200 0.052 0.000 2.725 279 E HA 0.000 4.350 4.350 0.000 0.000 0.291 279 E CA 0.000 56.438 56.400 0.063 0.000 0.976 279 E CB 0.000 29.735 29.700 0.058 0.000 0.812 279 E HN 0.000 nan 8.360 nan 0.000 0.440