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 1hld_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 T N 1.501 116.039 114.554 -0.028 0.000 3.035 2 T HA 0.551 4.880 4.350 -0.034 0.000 0.259 2 T C 0.952 175.619 174.700 -0.056 0.000 1.078 2 T CA 0.788 62.852 62.100 -0.061 0.000 1.132 2 T CB -0.619 68.189 68.868 -0.100 0.000 0.900 2 T HN 0.862 nan 8.240 nan 0.000 0.480 3 A N 1.325 124.126 122.820 -0.033 0.000 2.591 3 A HA 0.428 4.727 4.320 -0.034 0.000 0.244 3 A C 1.796 179.361 177.584 -0.032 0.000 1.031 3 A CA 0.508 52.529 52.037 -0.028 0.000 0.767 3 A CB -1.287 17.704 19.000 -0.016 0.000 0.942 3 A HN 1.553 nan 8.150 nan 0.000 0.514 4 G N 1.988 110.767 108.800 -0.035 0.000 2.179 4 G HA2 -0.246 3.694 3.960 -0.034 0.000 0.260 4 G HA3 -0.246 3.694 3.960 -0.034 0.000 0.260 4 G C 0.152 175.029 174.900 -0.037 0.000 0.977 4 G CA 0.907 45.987 45.100 -0.033 0.000 0.641 4 G HN 0.942 nan 8.290 nan 0.000 0.533 5 K N 0.010 120.381 120.400 -0.048 0.000 2.259 5 K HA 0.643 4.942 4.320 -0.034 0.000 0.249 5 K C 0.119 176.679 176.600 -0.066 0.000 0.942 5 K CA -1.057 55.199 56.287 -0.051 0.000 0.816 5 K CB 2.950 35.420 32.500 -0.050 0.000 1.155 5 K HN 0.001 nan 8.250 nan 0.000 0.428 6 V N 3.936 123.819 119.914 -0.052 0.000 2.540 6 V HA 0.033 4.132 4.120 -0.034 0.000 0.297 6 V C 0.369 176.419 176.094 -0.072 0.000 1.024 6 V CA 0.275 62.545 62.300 -0.051 0.000 1.105 6 V CB -0.106 31.701 31.823 -0.025 0.000 0.938 6 V HN 0.567 nan 8.190 nan 0.000 0.482 7 I N 5.556 126.062 120.570 -0.107 0.000 2.428 7 I HA 0.399 4.548 4.170 -0.034 0.000 0.296 7 I C 0.263 176.341 176.117 -0.064 0.000 0.985 7 I CA -0.590 60.616 61.300 -0.157 0.000 1.260 7 I CB 1.400 39.171 38.000 -0.382 0.000 1.389 7 I HN 0.506 nan 8.210 nan 0.000 0.484 8 K N 5.312 125.691 120.400 -0.036 0.000 2.235 8 K HA 0.589 4.889 4.320 -0.034 0.000 0.266 8 K C -0.948 175.684 176.600 0.054 0.000 0.980 8 K CA -0.439 55.865 56.287 0.028 0.000 0.849 8 K CB 1.480 33.999 32.500 0.032 0.000 1.098 8 K HN 0.814 nan 8.250 nan 0.000 0.445 9 C N -0.052 119.314 119.300 0.110 0.000 3.316 9 C HA 0.542 4.982 4.460 -0.034 0.000 0.360 9 C C -1.253 173.851 174.990 0.189 0.000 1.560 9 C CA -1.309 57.812 59.018 0.171 0.000 1.229 9 C CB 0.951 28.850 27.740 0.266 0.000 1.823 9 C HN 0.695 nan 8.230 nan 0.000 0.440 10 K N 0.878 121.422 120.400 0.240 0.000 2.110 10 K HA 0.777 5.076 4.320 -0.034 0.000 0.263 10 K C -0.359 176.461 176.600 0.368 0.000 0.975 10 K CA 0.120 56.577 56.287 0.283 0.000 0.895 10 K CB 1.821 34.513 32.500 0.319 0.000 1.060 10 K HN 1.106 nan 8.250 nan 0.000 0.448 11 A N 0.903 123.928 122.820 0.342 0.000 2.594 11 A HA 0.654 4.953 4.320 -0.034 0.000 0.295 11 A C -1.605 176.152 177.584 0.287 0.000 1.071 11 A CA -0.813 51.442 52.037 0.363 0.000 0.685 11 A CB 1.641 20.693 19.000 0.087 0.000 1.285 11 A HN 0.668 nan 8.150 nan 0.000 0.405 12 A N 1.241 124.267 122.820 0.343 0.000 2.316 12 A HA 0.589 4.889 4.320 -0.034 0.000 0.311 12 A C -0.341 177.333 177.584 0.150 0.000 1.339 12 A CA -0.259 51.853 52.037 0.126 0.000 0.960 12 A CB -0.255 18.698 19.000 -0.079 0.000 1.152 12 A HN 1.219 nan 8.150 nan 0.000 0.547 13 V N 3.604 123.554 119.914 0.060 0.000 2.472 13 V HA 0.348 4.447 4.120 -0.034 0.000 0.290 13 V C -0.260 175.749 176.094 -0.141 0.000 1.037 13 V CA -0.514 61.688 62.300 -0.163 0.000 0.908 13 V CB 1.457 32.986 31.823 -0.489 0.000 0.985 13 V HN 0.772 nan 8.190 nan 0.000 0.454 14 L N 4.302 125.405 121.223 -0.200 0.000 2.276 14 L HA 0.448 4.768 4.340 -0.034 0.000 0.286 14 L C -0.109 176.616 176.870 -0.241 0.000 1.024 14 L CA 0.260 54.967 54.840 -0.222 0.000 0.826 14 L CB 1.007 42.908 42.059 -0.264 0.000 1.211 14 L HN 0.735 nan 8.230 nan 0.000 0.422 15 W N 2.074 123.335 121.300 -0.064 0.000 2.539 15 W HA 0.230 4.870 4.660 -0.034 0.000 0.281 15 W C 0.524 177.016 176.519 -0.045 0.000 1.220 15 W CA -0.079 57.245 57.345 -0.034 0.000 1.332 15 W CB 0.400 29.843 29.460 -0.028 0.000 1.095 15 W HN 0.382 nan 8.180 nan 0.000 0.571 16 E N 0.146 120.426 120.200 0.134 0.000 2.343 16 E HA 0.147 4.476 4.350 -0.034 0.000 0.270 16 E C -0.579 175.993 176.600 -0.046 0.000 0.895 16 E CA -0.785 55.641 56.400 0.043 0.000 0.767 16 E CB 2.101 31.822 29.700 0.035 0.000 1.248 16 E HN 0.001 nan 8.360 nan 0.000 0.440 17 E N 1.564 121.733 120.200 -0.050 0.000 2.392 17 E HA 0.129 4.458 4.350 -0.034 0.000 0.259 17 E C -0.537 176.011 176.600 -0.087 0.000 1.108 17 E CA -0.462 55.887 56.400 -0.085 0.000 0.916 17 E CB 0.682 30.349 29.700 -0.054 0.000 0.989 17 E HN 0.483 nan 8.360 nan 0.000 0.432 18 K N -0.288 120.046 120.400 -0.109 0.000 3.274 18 K HA -0.147 4.152 4.320 -0.034 0.000 0.300 18 K C -0.574 175.958 176.600 -0.112 0.000 1.230 18 K CA 0.968 57.199 56.287 -0.093 0.000 0.884 18 K CB -0.846 31.623 32.500 -0.052 0.000 1.242 18 K HN 0.455 nan 8.250 nan 0.000 0.467 19 K N -0.052 120.249 120.400 -0.165 0.000 2.306 19 K HA 0.524 4.823 4.320 -0.034 0.000 0.236 19 K C -2.520 173.920 176.600 -0.267 0.000 1.013 19 K CA -2.151 54.040 56.287 -0.159 0.000 0.857 19 K CB 1.050 33.485 32.500 -0.107 0.000 1.214 19 K HN -0.236 nan 8.250 nan 0.000 0.449 20 P HA 0.297 nan 4.420 nan 0.000 0.278 20 P C -0.619 176.518 177.300 -0.271 0.000 1.258 20 P CA -0.404 62.559 63.100 -0.229 0.000 0.811 20 P CB 0.319 31.962 31.700 -0.096 0.000 1.063 21 F N 0.176 120.013 119.950 -0.189 0.000 2.443 21 F HA 0.229 4.735 4.527 -0.035 0.000 0.353 21 F C 1.056 176.794 175.800 -0.104 0.000 1.101 21 F CA 0.391 58.290 58.000 -0.167 0.000 1.226 21 F CB 0.306 39.154 39.000 -0.254 0.000 1.140 21 F HN 0.134 nan 8.300 nan 0.000 0.557 22 S N 4.400 120.190 115.700 0.149 0.000 2.474 22 S HA 0.546 4.996 4.470 -0.034 0.000 0.321 22 S C -0.558 174.102 174.600 0.100 0.000 1.080 22 S CA -1.000 57.273 58.200 0.121 0.000 1.106 22 S CB 0.644 63.964 63.200 0.199 0.000 0.984 22 S HN 0.353 nan 8.310 nan 0.000 0.464 23 I N 3.864 124.444 120.570 0.016 0.000 2.587 23 I HA 0.229 4.379 4.170 -0.034 0.000 0.284 23 I C 0.723 176.885 176.117 0.076 0.000 1.134 23 I CA 0.621 61.916 61.300 -0.009 0.000 1.410 23 I CB -0.532 37.406 38.000 -0.104 0.000 1.392 23 I HN 0.744 nan 8.210 nan 0.000 0.545 24 E N 4.959 125.230 120.200 0.119 0.000 2.393 24 E HA 0.382 4.711 4.350 -0.034 0.000 0.265 24 E C -0.798 175.885 176.600 0.138 0.000 0.941 24 E CA -0.839 55.648 56.400 0.146 0.000 0.801 24 E CB 2.171 31.995 29.700 0.207 0.000 1.313 24 E HN 0.486 nan 8.360 nan 0.000 0.435 25 E N 1.417 121.696 120.200 0.132 0.000 2.156 25 E HA 0.385 4.715 4.350 -0.034 0.000 0.279 25 E C -0.740 175.935 176.600 0.125 0.000 0.965 25 E CA -0.587 55.887 56.400 0.123 0.000 0.789 25 E CB 1.250 31.011 29.700 0.101 0.000 1.098 25 E HN 0.332 nan 8.360 nan 0.000 0.397 26 V N 0.947 120.935 119.914 0.125 0.000 3.046 26 V HA 0.606 4.705 4.120 -0.034 0.000 0.316 26 V C -0.744 175.427 176.094 0.129 0.000 1.104 26 V CA -0.920 61.455 62.300 0.125 0.000 1.006 26 V CB 1.862 33.747 31.823 0.104 0.000 1.058 26 V HN 0.691 nan 8.190 nan 0.000 0.440 27 E N 1.133 121.413 120.200 0.132 0.000 2.114 27 E HA 0.570 4.899 4.350 -0.034 0.000 0.266 27 E C -1.256 175.418 176.600 0.122 0.000 0.896 27 E CA -0.606 55.852 56.400 0.098 0.000 0.750 27 E CB 2.072 31.812 29.700 0.067 0.000 1.121 27 E HN 0.623 nan 8.360 nan 0.000 0.413 28 V N 3.138 123.111 119.914 0.098 0.000 2.348 28 V HA 0.348 4.447 4.120 -0.034 0.000 0.270 28 V C 0.552 176.625 176.094 -0.035 0.000 1.037 28 V CA -0.651 61.684 62.300 0.059 0.000 0.872 28 V CB 0.748 32.638 31.823 0.111 0.000 1.002 28 V HN 0.789 nan 8.190 nan 0.000 0.464 29 A N 9.028 131.808 122.820 -0.067 0.000 2.448 29 A HA 0.521 4.821 4.320 -0.034 0.000 0.239 29 A C -1.839 175.703 177.584 -0.070 0.000 1.080 29 A CA -0.868 51.132 52.037 -0.062 0.000 0.779 29 A CB -0.172 18.793 19.000 -0.058 0.000 1.026 29 A HN 0.671 nan 8.150 nan 0.000 0.499 30 P HA 0.220 nan 4.420 nan 0.000 0.274 30 P C -2.741 174.530 177.300 -0.049 0.000 1.237 30 P CA -1.319 61.749 63.100 -0.052 0.000 0.793 30 P CB -0.098 31.575 31.700 -0.045 0.000 0.977 31 P HA 0.128 nan 4.420 nan 0.000 0.271 31 P C 0.026 177.302 177.300 -0.040 0.000 1.220 31 P CA 0.334 63.410 63.100 -0.039 0.000 0.768 31 P CB 0.817 32.500 31.700 -0.028 0.000 0.848 32 K N 1.774 122.151 120.400 -0.039 0.000 2.440 32 K HA 0.460 4.759 4.320 -0.034 0.000 0.252 32 K C 0.556 177.133 176.600 -0.037 0.000 1.044 32 K CA -0.713 55.553 56.287 -0.034 0.000 0.962 32 K CB 0.280 32.764 32.500 -0.027 0.000 1.269 32 K HN 0.481 nan 8.250 nan 0.000 0.505 33 A N 1.499 124.296 122.820 -0.038 0.000 2.566 33 A HA -0.045 4.255 4.320 -0.034 0.000 0.245 33 A C -0.045 177.535 177.584 -0.007 0.000 1.056 33 A CA 0.446 52.435 52.037 -0.080 0.000 0.757 33 A CB -0.522 18.447 19.000 -0.051 0.000 0.979 33 A HN 0.890 nan 8.150 nan 0.000 0.508 34 H N -0.166 118.887 119.070 -0.028 0.000 3.109 34 H HA -0.121 4.423 4.556 -0.020 0.000 0.245 34 H C 0.096 175.402 175.328 -0.037 0.000 1.187 34 H CA 1.604 57.634 56.048 -0.031 0.000 1.136 34 H CB -1.395 28.348 29.762 -0.033 0.000 1.243 34 H HN 0.920 nan 8.280 nan 0.000 0.328 35 E N -0.188 120.032 120.200 0.033 0.000 2.299 35 E HA 0.704 5.033 4.350 -0.034 0.000 0.260 35 E C -0.224 176.374 176.600 -0.003 0.000 0.944 35 E CA -1.022 55.382 56.400 0.006 0.000 0.815 35 E CB 2.836 32.523 29.700 -0.020 0.000 1.252 35 E HN -0.047 nan 8.360 nan 0.000 0.418 36 V N 1.386 121.298 119.914 -0.003 0.000 2.686 36 V HA 0.367 4.466 4.120 -0.034 0.000 0.306 36 V C -0.658 175.443 176.094 0.012 0.000 1.065 36 V CA -0.769 61.533 62.300 0.003 0.000 0.894 36 V CB 1.929 33.755 31.823 0.006 0.000 1.004 36 V HN 0.527 nan 8.190 nan 0.000 0.424 37 R N 3.831 124.344 120.500 0.023 0.000 2.312 37 R HA 0.784 5.104 4.340 -0.034 0.000 0.311 37 R C -1.220 175.123 176.300 0.072 0.000 1.004 37 R CA -0.316 55.817 56.100 0.056 0.000 0.902 37 R CB 1.009 31.345 30.300 0.060 0.000 1.073 37 R HN 0.710 nan 8.270 nan 0.000 0.457 38 I N 2.966 123.580 120.570 0.073 0.000 2.608 38 I HA 0.328 4.478 4.170 -0.034 0.000 0.295 38 I C -0.412 175.637 176.117 -0.112 0.000 1.049 38 I CA -0.904 60.394 61.300 -0.002 0.000 1.063 38 I CB 2.151 40.130 38.000 -0.036 0.000 1.248 38 I HN 0.425 nan 8.210 nan 0.000 0.424 39 K N 6.201 126.448 120.400 -0.256 0.000 2.234 39 K HA 0.435 4.735 4.320 -0.034 0.000 0.277 39 K C -0.677 175.604 176.600 -0.532 0.000 1.038 39 K CA -0.710 55.179 56.287 -0.663 0.000 0.888 39 K CB 0.816 32.965 32.500 -0.584 0.000 1.091 39 K HN 0.490 nan 8.250 nan 0.000 0.467 40 M N 3.902 123.055 119.600 -0.745 0.000 2.238 40 M HA 0.040 4.499 4.480 -0.034 0.000 0.347 40 M C 0.742 176.647 176.300 -0.659 0.000 1.173 40 M CA 0.124 54.940 55.300 -0.807 0.000 1.147 40 M CB 1.289 33.035 32.600 -1.422 0.000 1.547 40 M HN 0.476 nan 8.290 nan 0.000 0.455 41 V N 1.368 121.128 119.914 -0.255 0.000 3.090 41 V HA 0.412 4.511 4.120 -0.034 0.000 0.237 41 V C 0.326 176.555 176.094 0.224 0.000 1.209 41 V CA 0.609 62.907 62.300 -0.004 0.000 1.209 41 V CB 0.826 32.636 31.823 -0.021 0.000 0.971 41 V HN 0.903 nan 8.190 nan 0.000 0.477 42 A N -0.745 122.196 122.820 0.201 0.000 2.517 42 A HA 0.723 5.022 4.320 -0.034 0.000 0.297 42 A C -0.739 176.979 177.584 0.224 0.000 1.050 42 A CA -0.138 52.031 52.037 0.219 0.000 0.694 42 A CB 2.012 21.073 19.000 0.102 0.000 1.277 42 A HN 0.033 nan 8.150 nan 0.000 0.400 43 T N 0.757 115.455 114.554 0.239 0.000 2.916 43 T HA 0.669 4.998 4.350 -0.034 0.000 0.298 43 T C 0.180 174.962 174.700 0.136 0.000 1.031 43 T CA 0.339 62.574 62.100 0.225 0.000 0.993 43 T CB 1.246 70.360 68.868 0.410 0.000 1.045 43 T HN 1.579 nan 8.240 nan 0.000 0.454 44 G N 2.749 111.603 108.800 0.090 0.000 2.437 44 G HA2 0.647 4.587 3.960 -0.034 0.000 0.319 44 G HA3 0.647 4.587 3.960 -0.034 0.000 0.319 44 G C -0.517 174.400 174.900 0.029 0.000 1.158 44 G CA -0.708 44.409 45.100 0.028 0.000 0.899 44 G HN 0.822 nan 8.290 nan 0.000 0.502 45 I N 1.189 121.715 120.570 -0.074 0.000 2.307 45 I HA 0.181 4.331 4.170 -0.034 0.000 0.287 45 I C 0.342 176.352 176.117 -0.179 0.000 1.054 45 I CA -0.422 60.764 61.300 -0.190 0.000 1.218 45 I CB 0.811 38.503 38.000 -0.513 0.000 1.398 45 I HN 0.345 nan 8.210 nan 0.000 0.475 46 C N 5.999 125.244 119.300 -0.092 0.000 2.398 46 C HA 0.330 4.769 4.460 -0.034 0.000 0.364 46 C C 2.110 177.093 174.990 -0.012 0.000 1.219 46 C CA -0.536 58.462 59.018 -0.034 0.000 2.312 46 C CB 1.224 28.967 27.740 0.004 0.000 2.428 46 C HN 0.937 nan 8.230 nan 0.000 0.564 47 R N 2.207 122.678 120.500 -0.049 0.000 2.105 47 R HA -0.076 4.243 4.340 -0.034 0.000 0.239 47 R C 2.117 178.237 176.300 -0.300 0.000 1.135 47 R CA 2.492 58.497 56.100 -0.158 0.000 0.967 47 R CB -0.746 29.447 30.300 -0.179 0.000 0.861 47 R HN 0.840 nan 8.270 nan 0.000 0.442 48 S N 0.732 116.363 115.700 -0.116 0.000 2.419 48 S HA -0.110 4.339 4.470 -0.034 0.000 0.235 48 S C 1.116 175.840 174.600 0.207 0.000 1.019 48 S CA 1.329 59.541 58.200 0.020 0.000 0.982 48 S CB -0.254 63.000 63.200 0.089 0.000 0.789 48 S HN 0.430 nan 8.310 nan 0.000 0.490 49 D N 1.186 121.776 120.400 0.318 0.000 2.123 49 D HA -0.078 4.541 4.640 -0.034 0.000 0.200 49 D C 1.658 178.236 176.300 0.464 0.000 0.976 49 D CA 1.005 55.259 54.000 0.424 0.000 0.831 49 D CB -0.397 40.776 40.800 0.622 0.000 0.974 49 D HN 0.356 nan 8.370 nan 0.000 0.469 50 D N -0.260 120.417 120.400 0.461 0.000 2.219 50 D HA -0.161 4.459 4.640 -0.034 0.000 0.205 50 D C 1.803 178.246 176.300 0.238 0.000 0.970 50 D CA 0.945 55.196 54.000 0.418 0.000 0.851 50 D CB 0.105 41.102 40.800 0.328 0.000 0.943 50 D HN 0.119 nan 8.370 nan 0.000 0.488 51 H N -0.535 118.637 119.070 0.171 0.000 2.387 51 H HA -0.043 4.492 4.556 -0.035 0.000 0.299 51 H C 2.286 177.645 175.328 0.051 0.000 1.090 51 H CA 1.020 57.127 56.048 0.099 0.000 1.332 51 H CB -0.506 29.314 29.762 0.097 0.000 1.386 51 H HN 0.118 nan 8.280 nan 0.000 0.516 52 V N 0.295 120.301 119.914 0.154 0.000 2.343 52 V HA -0.205 3.895 4.120 -0.034 0.000 0.247 52 V C 2.710 178.783 176.094 -0.036 0.000 1.051 52 V CA 1.445 63.745 62.300 -0.000 0.000 1.036 52 V CB -0.724 30.981 31.823 -0.197 0.000 0.654 52 V HN 0.197 nan 8.190 nan 0.000 0.451 53 V N 0.008 119.897 119.914 -0.042 0.000 2.307 53 V HA -0.218 3.881 4.120 -0.034 0.000 0.245 53 V C 2.497 178.555 176.094 -0.059 0.000 1.045 53 V CA 2.270 64.487 62.300 -0.138 0.000 1.024 53 V CB -0.819 30.869 31.823 -0.225 0.000 0.651 53 V HN 0.570 nan 8.190 nan 0.000 0.449 54 S N -0.186 115.529 115.700 0.024 0.000 2.442 54 S HA 0.020 4.470 4.470 -0.034 0.000 0.236 54 S C 1.783 176.395 174.600 0.020 0.000 1.007 54 S CA 1.190 59.415 58.200 0.041 0.000 0.965 54 S CB -0.164 63.103 63.200 0.111 0.000 0.773 54 S HN 1.020 nan 8.310 nan 0.000 0.504 55 G N 0.154 108.963 108.800 0.015 0.000 2.175 55 G HA2 -0.300 3.639 3.960 -0.034 0.000 0.244 55 G HA3 -0.300 3.639 3.960 -0.034 0.000 0.244 55 G C 0.868 175.769 174.900 0.002 0.000 0.982 55 G CA 0.686 45.788 45.100 0.002 0.000 0.641 55 G HN 0.435 nan 8.290 nan 0.000 0.527 56 T N -0.379 114.180 114.554 0.007 0.000 2.720 56 T HA 0.034 4.364 4.350 -0.034 0.000 0.268 56 T C 0.846 175.514 174.700 -0.054 0.000 1.037 56 T CA 1.615 63.681 62.100 -0.056 0.000 1.144 56 T CB -0.013 68.757 68.868 -0.163 0.000 0.864 56 T HN 0.462 nan 8.240 nan 0.000 0.444 57 L N 2.438 123.668 121.223 0.012 0.000 2.294 57 L HA 0.483 4.803 4.340 -0.034 0.000 0.283 57 L C -0.799 176.101 176.870 0.050 0.000 1.015 57 L CA -0.788 54.082 54.840 0.049 0.000 0.831 57 L CB 1.029 43.174 42.059 0.143 0.000 1.217 57 L HN -0.146 nan 8.230 nan 0.000 0.420 58 V N 4.668 124.603 119.914 0.035 0.000 2.488 58 V HA 0.572 4.672 4.120 -0.034 0.000 0.277 58 V C 0.462 176.582 176.094 0.043 0.000 1.046 58 V CA -0.032 62.283 62.300 0.024 0.000 0.986 58 V CB 1.049 32.879 31.823 0.011 0.000 0.989 58 V HN 0.900 nan 8.190 nan 0.000 0.475 59 T N 5.727 120.295 114.554 0.024 0.000 2.889 59 T HA 0.476 4.805 4.350 -0.034 0.000 0.315 59 T C -2.941 171.727 174.700 -0.052 0.000 1.291 59 T CA -1.161 60.957 62.100 0.031 0.000 1.028 59 T CB 2.111 71.059 68.868 0.132 0.000 1.235 59 T HN 0.441 nan 8.240 nan 0.000 0.491 60 P HA 0.327 nan 4.420 nan 0.000 0.263 60 P C -0.912 176.249 177.300 -0.232 0.000 1.195 60 P CA -0.045 62.840 63.100 -0.359 0.000 0.762 60 P CB 0.239 31.397 31.700 -0.904 0.000 0.799 61 L N 5.639 126.837 121.223 -0.042 0.000 2.334 61 L HA 0.549 4.868 4.340 -0.034 0.000 0.272 61 L C -1.809 175.195 176.870 0.223 0.000 1.020 61 L CA -2.340 52.547 54.840 0.078 0.000 0.812 61 L CB 1.552 43.631 42.059 0.033 0.000 1.264 61 L HN 0.262 nan 8.230 nan 0.000 0.439 62 P HA 0.195 nan 4.420 nan 0.000 0.272 62 P C -1.034 176.250 177.300 -0.027 0.000 1.230 62 P CA -0.144 62.922 63.100 -0.056 0.000 0.788 62 P CB 2.262 33.744 31.700 -0.364 0.000 0.949 63 V N 1.937 121.766 119.914 -0.141 0.000 3.178 63 V HA 0.439 4.538 4.120 -0.034 0.000 0.302 63 V C -1.110 174.899 176.094 -0.141 0.000 1.262 63 V CA -1.031 61.229 62.300 -0.066 0.000 1.030 63 V CB 2.341 34.161 31.823 -0.005 0.000 1.074 63 V HN 0.353 nan 8.190 nan 0.000 0.438 64 I N 4.701 125.189 120.570 -0.136 0.000 2.359 64 I HA 0.614 4.763 4.170 -0.034 0.000 0.284 64 I C 0.708 176.798 176.117 -0.045 0.000 1.018 64 I CA -0.187 61.028 61.300 -0.142 0.000 1.173 64 I CB 1.345 39.086 38.000 -0.432 0.000 1.326 64 I HN 0.835 nan 8.210 nan 0.000 0.462 65 A N 4.834 127.620 122.820 -0.057 0.000 2.495 65 A HA 0.850 5.149 4.320 -0.034 0.000 0.260 65 A C 0.620 177.850 177.584 -0.589 0.000 1.608 65 A CA 0.236 52.101 52.037 -0.286 0.000 0.834 65 A CB -0.203 18.579 19.000 -0.364 0.000 1.526 65 A HN 1.015 nan 8.150 nan 0.000 0.578 66 G N -2.041 106.217 108.800 -0.903 0.000 3.209 66 G HA2 0.243 4.182 3.960 -0.034 0.000 0.686 66 G HA3 0.243 4.182 3.960 -0.034 0.000 0.686 66 G C -0.265 174.549 174.900 -0.142 0.000 1.065 66 G CA 0.412 44.776 45.100 -1.227 0.000 0.812 66 G HN 2.194 nan 8.290 nan 0.000 0.573 67 H N 0.038 119.030 119.070 -0.129 0.000 3.854 67 H HA 0.273 4.807 4.556 -0.035 0.000 0.264 67 H C 0.204 175.553 175.328 0.035 0.000 1.170 67 H CA 0.488 56.507 56.048 -0.048 0.000 1.167 67 H CB 0.773 30.420 29.762 -0.191 0.000 1.558 67 H HN 0.614 nan 8.280 nan 0.000 0.751 68 E N 1.663 121.678 120.200 -0.309 0.000 2.063 68 E HA 0.630 4.959 4.350 -0.034 0.000 0.265 68 E C -1.029 175.575 176.600 0.007 0.000 0.919 68 E CA -0.481 55.858 56.400 -0.101 0.000 0.756 68 E CB 0.874 30.464 29.700 -0.183 0.000 1.120 68 E HN 0.506 nan 8.360 nan 0.000 0.414 69 A N 2.873 125.725 122.820 0.053 0.000 2.493 69 A HA 0.905 5.205 4.320 -0.034 0.000 0.300 69 A C -1.673 175.938 177.584 0.045 0.000 1.152 69 A CA -0.201 51.876 52.037 0.066 0.000 0.643 69 A CB 1.392 20.439 19.000 0.079 0.000 1.316 69 A HN 0.660 nan 8.150 nan 0.000 0.469 70 A N -1.157 121.680 122.820 0.029 0.000 2.540 70 A HA 0.883 5.182 4.320 -0.034 0.000 0.297 70 A C -0.126 177.441 177.584 -0.029 0.000 1.056 70 A CA 0.340 52.380 52.037 0.006 0.000 0.700 70 A CB 1.070 20.078 19.000 0.013 0.000 1.280 70 A HN 2.526 nan 8.150 nan 0.000 0.398 71 G N 0.258 109.027 108.800 -0.051 0.000 2.976 71 G HA2 0.648 4.588 3.960 -0.034 0.000 0.276 71 G HA3 0.648 4.588 3.960 -0.034 0.000 0.276 71 G C -1.556 173.301 174.900 -0.073 0.000 1.207 71 G CA -0.472 44.569 45.100 -0.098 0.000 0.803 71 G HN 0.700 nan 8.290 nan 0.000 0.572 72 I N 0.942 121.456 120.570 -0.093 0.000 2.533 72 I HA 0.326 4.476 4.170 -0.034 0.000 0.290 72 I C -0.160 175.931 176.117 -0.044 0.000 1.056 72 I CA -0.657 60.608 61.300 -0.057 0.000 1.057 72 I CB 1.749 39.715 38.000 -0.056 0.000 1.240 72 I HN 0.144 nan 8.210 nan 0.000 0.423 73 V N 5.997 125.901 119.914 -0.017 0.000 2.446 73 V HA 0.028 4.127 4.120 -0.034 0.000 0.276 73 V C 1.462 177.567 176.094 0.019 0.000 1.030 73 V CA 0.180 62.481 62.300 0.001 0.000 1.033 73 V CB 0.736 32.561 31.823 0.003 0.000 0.993 73 V HN 0.841 nan 8.190 nan 0.000 0.477 74 E N 3.908 124.137 120.200 0.049 0.000 2.057 74 E HA -0.011 4.318 4.350 -0.034 0.000 0.190 74 E C 0.769 177.397 176.600 0.047 0.000 0.969 74 E CA 1.196 57.644 56.400 0.081 0.000 0.812 74 E CB 0.668 30.484 29.700 0.194 0.000 0.777 74 E HN 0.797 nan 8.360 nan 0.000 0.455 75 S N -0.114 115.607 115.700 0.036 0.000 2.607 75 S HA 0.615 5.064 4.470 -0.034 0.000 0.273 75 S C -0.275 174.328 174.600 0.004 0.000 1.148 75 S CA -0.927 57.280 58.200 0.012 0.000 0.833 75 S CB 1.418 64.618 63.200 0.000 0.000 1.130 75 S HN 0.285 nan 8.310 nan 0.000 0.470 76 I N -0.975 119.590 120.570 -0.009 0.000 2.785 76 I HA 0.921 5.071 4.170 -0.034 0.000 0.302 76 I C 0.392 176.489 176.117 -0.033 0.000 1.069 76 I CA -1.125 60.165 61.300 -0.017 0.000 1.045 76 I CB 1.573 39.563 38.000 -0.017 0.000 1.236 76 I HN 0.841 nan 8.210 nan 0.000 0.429 77 G N 2.206 110.981 108.800 -0.043 0.000 2.588 77 G HA2 0.233 4.172 3.960 -0.034 0.000 0.281 77 G HA3 0.233 4.172 3.960 -0.034 0.000 0.281 77 G C -0.686 174.151 174.900 -0.105 0.000 1.236 77 G CA -0.593 44.468 45.100 -0.064 0.000 0.969 77 G HN 0.893 nan 8.290 nan 0.000 0.504 78 E N -0.568 119.555 120.200 -0.128 0.000 2.366 78 E HA 0.361 4.690 4.350 -0.034 0.000 0.266 78 E C 1.200 177.597 176.600 -0.338 0.000 1.015 78 E CA 0.809 57.108 56.400 -0.168 0.000 0.906 78 E CB 0.006 29.628 29.700 -0.130 0.000 0.979 78 E HN 0.991 nan 8.360 nan 0.000 0.443 79 G N 2.942 111.557 108.800 -0.308 0.000 2.213 79 G HA2 -0.258 3.681 3.960 -0.034 0.000 0.226 79 G HA3 -0.258 3.681 3.960 -0.034 0.000 0.226 79 G C 0.157 174.904 174.900 -0.255 0.000 0.992 79 G CA 0.004 44.830 45.100 -0.456 0.000 0.632 79 G HN 0.544 nan 8.290 nan 0.000 0.511 80 V N 2.239 122.061 119.914 -0.153 0.000 2.572 80 V HA 0.457 4.556 4.120 -0.034 0.000 0.291 80 V C 1.643 177.736 176.094 -0.001 0.000 1.039 80 V CA 1.479 63.769 62.300 -0.018 0.000 1.055 80 V CB 1.112 32.925 31.823 -0.017 0.000 0.969 80 V HN 0.797 nan 8.190 nan 0.000 0.482 81 T N -0.764 113.808 114.554 0.030 0.000 3.028 81 T HA -0.072 4.258 4.350 -0.034 0.000 0.250 81 T C 1.773 176.483 174.700 0.017 0.000 0.979 81 T CA 0.624 62.737 62.100 0.021 0.000 1.004 81 T CB -0.148 68.738 68.868 0.030 0.000 1.120 81 T HN 0.688 nan 8.240 nan 0.000 0.482 82 T N 1.725 116.292 114.554 0.023 0.000 2.881 82 T HA 0.116 4.446 4.350 -0.034 0.000 0.270 82 T C 0.842 175.548 174.700 0.011 0.000 1.068 82 T CA 1.014 63.124 62.100 0.016 0.000 1.131 82 T CB -0.981 67.897 68.868 0.016 0.000 0.871 82 T HN 0.797 nan 8.240 nan 0.000 0.479 83 V N -1.592 118.328 119.914 0.010 0.000 3.181 83 V HA 0.874 4.973 4.120 -0.034 0.000 0.308 83 V C -1.134 174.961 176.094 0.003 0.000 1.214 83 V CA -1.711 60.592 62.300 0.006 0.000 1.053 83 V CB 2.279 34.105 31.823 0.005 0.000 1.069 83 V HN 0.749 nan 8.190 nan 0.000 0.441 84 R N -0.524 119.977 120.500 0.002 0.000 2.710 84 R HA 0.640 4.960 4.340 -0.034 0.000 0.270 84 R C -3.384 172.917 176.300 0.002 0.000 1.021 84 R CA -1.852 54.248 56.100 -0.000 0.000 0.889 84 R CB 1.393 31.692 30.300 -0.001 0.000 1.243 84 R HN 0.491 nan 8.270 nan 0.000 0.464 85 P HA -0.035 nan 4.420 nan 0.000 0.261 85 P C 0.630 177.933 177.300 0.005 0.000 1.165 85 P CA 2.397 65.501 63.100 0.006 0.000 0.759 85 P CB 0.382 32.086 31.700 0.007 0.000 0.772 86 G N 1.880 110.683 108.800 0.005 0.000 2.234 86 G HA2 -0.191 3.749 3.960 -0.034 0.000 0.235 86 G HA3 -0.191 3.749 3.960 -0.034 0.000 0.235 86 G C 0.046 174.945 174.900 -0.001 0.000 0.997 86 G CA -0.292 44.809 45.100 0.002 0.000 0.623 86 G HN 0.502 nan 8.290 nan 0.000 0.514 87 D N 1.418 121.818 120.400 -0.001 0.000 2.399 87 D HA 0.394 5.013 4.640 -0.034 0.000 0.241 87 D C 0.683 176.980 176.300 -0.005 0.000 1.133 87 D CA 0.361 54.360 54.000 -0.001 0.000 0.890 87 D CB 0.678 41.478 40.800 0.001 0.000 1.201 87 D HN 0.321 nan 8.370 nan 0.000 0.432 88 K N 0.837 121.236 120.400 -0.003 0.000 2.234 88 K HA 0.435 4.735 4.320 -0.034 0.000 0.282 88 K C -0.322 176.277 176.600 -0.001 0.000 1.039 88 K CA -0.681 55.603 56.287 -0.004 0.000 0.928 88 K CB 1.326 33.827 32.500 0.002 0.000 1.039 88 K HN 0.256 nan 8.250 nan 0.000 0.470 89 V N 0.238 120.148 119.914 -0.006 0.000 3.114 89 V HA 0.598 4.698 4.120 -0.034 0.000 0.308 89 V C -0.693 175.402 176.094 0.002 0.000 1.168 89 V CA -1.104 61.196 62.300 -0.000 0.000 1.015 89 V CB 1.881 33.701 31.823 -0.004 0.000 1.050 89 V HN 0.628 nan 8.190 nan 0.000 0.433 90 I N 2.893 123.470 120.570 0.012 0.000 2.410 90 I HA 0.491 4.641 4.170 -0.034 0.000 0.286 90 I C -2.603 173.524 176.117 0.016 0.000 1.009 90 I CA -2.099 59.215 61.300 0.023 0.000 1.111 90 I CB 2.693 40.719 38.000 0.043 0.000 1.262 90 I HN 0.489 nan 8.210 nan 0.000 0.443 91 P HA 0.199 nan 4.420 nan 0.000 0.271 91 P C -1.082 176.220 177.300 0.004 0.000 1.216 91 P CA -0.067 63.043 63.100 0.016 0.000 0.776 91 P CB 0.501 32.224 31.700 0.038 0.000 0.881 92 L N 4.095 125.287 121.223 -0.051 0.000 2.294 92 L HA 0.393 4.713 4.340 -0.034 0.000 0.283 92 L C 1.322 178.085 176.870 -0.179 0.000 1.015 92 L CA -0.615 54.117 54.840 -0.180 0.000 0.831 92 L CB 0.563 42.489 42.059 -0.223 0.000 1.217 92 L HN 0.427 nan 8.230 nan 0.000 0.420 93 F N 0.048 119.855 119.950 -0.238 0.000 2.365 93 F HA 0.038 4.543 4.527 -0.036 0.000 0.300 93 F C 0.824 176.490 175.800 -0.223 0.000 1.090 93 F CA 0.143 58.008 58.000 -0.225 0.000 1.408 93 F CB -0.354 38.507 39.000 -0.232 0.000 1.060 93 F HN 0.289 nan 8.300 nan 0.000 0.534 94 T N 4.704 118.783 114.554 -0.792 0.000 2.801 94 T HA 0.302 4.631 4.350 -0.034 0.000 0.306 94 T C -2.301 172.189 174.700 -0.349 0.000 1.020 94 T CA -1.484 60.313 62.100 -0.505 0.000 0.948 94 T CB 1.377 69.902 68.868 -0.572 0.000 0.962 94 T HN -0.001 nan 8.240 nan 0.000 0.465 95 P HA 0.123 nan 4.420 nan 0.000 0.282 95 P C -0.641 176.582 177.300 -0.129 0.000 1.286 95 P CA -0.416 62.585 63.100 -0.165 0.000 0.777 95 P CB 0.848 32.463 31.700 -0.141 0.000 1.184 96 Q N -0.494 119.251 119.800 -0.092 0.000 3.550 96 Q HA 0.208 4.527 4.340 -0.034 0.000 0.206 96 Q C 0.732 176.699 176.000 -0.055 0.000 0.891 96 Q CA -0.403 55.365 55.803 -0.058 0.000 0.737 96 Q CB -0.156 28.566 28.738 -0.026 0.000 1.417 96 Q HN 0.594 nan 8.270 nan 0.000 0.460 97 C N 0.338 119.598 119.300 -0.068 0.000 2.432 97 C HA 0.287 4.726 4.460 -0.034 0.000 0.282 97 C C 1.681 176.641 174.990 -0.050 0.000 1.388 97 C CA 0.903 59.880 59.018 -0.068 0.000 1.777 97 C CB -1.185 26.507 27.740 -0.081 0.000 1.882 97 C HN 1.049 nan 8.230 nan 0.000 0.520 98 G N 0.731 109.511 108.800 -0.034 0.000 2.166 98 G HA2 -0.265 3.675 3.960 -0.034 0.000 0.260 98 G HA3 -0.265 3.675 3.960 -0.034 0.000 0.260 98 G C 0.793 175.681 174.900 -0.020 0.000 0.986 98 G CA 0.961 46.050 45.100 -0.018 0.000 0.683 98 G HN 0.577 nan 8.290 nan 0.000 0.527 99 K N -0.864 119.518 120.400 -0.030 0.000 2.474 99 K HA 0.212 4.512 4.320 -0.034 0.000 0.202 99 K C 1.800 178.385 176.600 -0.025 0.000 1.248 99 K CA 0.819 57.089 56.287 -0.029 0.000 0.946 99 K CB -0.374 32.101 32.500 -0.042 0.000 1.102 99 K HN 0.795 nan 8.250 nan 0.000 0.541 100 C N 1.837 121.118 119.300 -0.031 0.000 2.470 100 C HA 0.364 4.804 4.460 -0.034 0.000 0.350 100 C C 2.162 177.148 174.990 -0.007 0.000 1.341 100 C CA -0.747 58.255 59.018 -0.028 0.000 2.440 100 C CB 0.964 28.674 27.740 -0.049 0.000 2.295 100 C HN 0.561 nan 8.230 nan 0.000 0.645 101 R N 0.928 121.427 120.500 -0.002 0.000 2.105 101 R HA -0.077 4.242 4.340 -0.034 0.000 0.239 101 R C 1.408 177.734 176.300 0.045 0.000 1.135 101 R CA 2.149 58.262 56.100 0.023 0.000 0.967 101 R CB -0.985 29.326 30.300 0.018 0.000 0.861 101 R HN 0.638 nan 8.270 nan 0.000 0.442 102 V N 1.084 121.007 119.914 0.015 0.000 2.307 102 V HA -0.250 3.850 4.120 -0.034 0.000 0.245 102 V C 2.705 178.833 176.094 0.057 0.000 1.045 102 V CA 1.679 63.991 62.300 0.019 0.000 1.024 102 V CB -0.560 31.257 31.823 -0.009 0.000 0.651 102 V HN 0.522 nan 8.190 nan 0.000 0.449 103 C N 0.069 119.386 119.300 0.028 0.000 2.422 103 C HA -0.105 4.335 4.460 -0.034 0.000 0.279 103 C C 2.647 177.669 174.990 0.053 0.000 1.305 103 C CA 0.707 59.745 59.018 0.033 0.000 1.757 103 C CB -1.003 26.738 27.740 0.002 0.000 1.962 103 C HN 0.500 nan 8.230 nan 0.000 0.499 104 K N -0.255 120.179 120.400 0.057 0.000 2.366 104 K HA -0.011 4.289 4.320 -0.034 0.000 0.198 104 K C 0.783 177.433 176.600 0.083 0.000 1.044 104 K CA 0.327 56.646 56.287 0.054 0.000 0.973 104 K CB -0.301 32.221 32.500 0.038 0.000 0.767 104 K HN 0.630 nan 8.250 nan 0.000 0.475 105 H N 1.865 120.942 119.070 0.012 0.000 2.610 105 H HA 0.067 4.602 4.556 -0.035 0.000 0.336 105 H C -1.952 173.388 175.328 0.021 0.000 1.087 105 H CA -1.750 54.307 56.048 0.016 0.000 1.405 105 H CB 1.799 31.572 29.762 0.018 0.000 1.460 105 H HN -0.220 nan 8.280 nan 0.000 0.538 106 P HA -0.151 nan 4.420 nan 0.000 0.217 106 P C 0.284 177.658 177.300 0.123 0.000 1.151 106 P CA 1.715 64.788 63.100 -0.044 0.000 0.849 106 P CB 0.384 31.978 31.700 -0.177 0.000 0.787 107 E N -2.136 118.286 120.200 0.369 0.000 2.514 107 E HA 0.198 4.528 4.350 -0.034 0.000 0.215 107 E C 1.074 177.781 176.600 0.177 0.000 0.946 107 E CA -0.232 56.324 56.400 0.259 0.000 1.038 107 E CB 0.177 30.002 29.700 0.209 0.000 1.069 107 E HN 0.078 nan 8.360 nan 0.000 0.503 108 G N 1.676 110.579 108.800 0.173 0.000 2.432 108 G HA2 0.080 4.020 3.960 -0.034 0.000 0.257 108 G HA3 0.080 4.020 3.960 -0.034 0.000 0.257 108 G C 0.412 175.361 174.900 0.082 0.000 1.238 108 G CA -0.312 44.791 45.100 0.005 0.000 0.838 108 G HN 0.179 nan 8.290 nan 0.000 0.547 109 N N 1.020 119.780 118.700 0.099 0.000 2.159 109 N HA 0.024 4.743 4.740 -0.034 0.000 0.217 109 N C -0.074 175.536 175.510 0.167 0.000 1.223 109 N CA -0.486 52.641 53.050 0.129 0.000 0.896 109 N CB 0.335 38.912 38.487 0.151 0.000 1.064 109 N HN 0.281 nan 8.380 nan 0.000 0.518 110 F N 3.244 123.181 119.950 -0.021 0.000 2.661 110 F HA 0.289 4.796 4.527 -0.033 0.000 0.356 110 F C 0.521 176.296 175.800 -0.041 0.000 1.244 110 F CA -1.714 56.265 58.000 -0.035 0.000 1.290 110 F CB -0.804 38.175 39.000 -0.034 0.000 1.677 110 F HN 0.090 nan 8.300 nan 0.000 0.649 111 C N 5.519 124.719 119.300 -0.166 0.000 2.465 111 C HA -0.038 4.401 4.460 -0.034 0.000 0.402 111 C C 2.093 176.871 174.990 -0.354 0.000 1.448 111 C CA -0.297 58.597 59.018 -0.206 0.000 1.589 111 C CB -0.843 26.802 27.740 -0.157 0.000 2.535 111 C HN 0.878 nan 8.230 nan 0.000 0.600 112 L N 4.326 125.403 121.223 -0.244 0.000 2.349 112 L HA -0.081 4.239 4.340 -0.034 0.000 0.220 112 L C 2.128 178.862 176.870 -0.226 0.000 1.130 112 L CA 1.187 55.883 54.840 -0.240 0.000 0.791 112 L CB -0.512 41.465 42.059 -0.137 0.000 0.918 112 L HN 0.700 nan 8.230 nan 0.000 0.444 113 K N 0.980 121.259 120.400 -0.201 0.000 2.522 113 K HA 0.043 4.342 4.320 -0.034 0.000 0.194 113 K C 0.209 176.696 176.600 -0.188 0.000 1.026 113 K CA -0.082 56.106 56.287 -0.164 0.000 1.119 113 K CB -0.929 31.492 32.500 -0.132 0.000 0.856 113 K HN 0.552 nan 8.250 nan 0.000 0.513 114 N N 0.133 118.666 118.700 -0.278 0.000 2.399 114 N HA -0.039 4.680 4.740 -0.034 0.000 0.250 114 N C -0.145 175.262 175.510 -0.171 0.000 1.272 114 N CA -0.217 52.673 53.050 -0.267 0.000 0.928 114 N CB 0.577 38.776 38.487 -0.480 0.000 1.158 114 N HN -0.223 nan 8.380 nan 0.000 0.463 115 D N -0.195 120.142 120.400 -0.105 0.000 2.788 115 D HA 0.259 4.878 4.640 -0.034 0.000 0.289 115 D C -0.076 176.211 176.300 -0.021 0.000 1.340 115 D CA -0.174 53.792 54.000 -0.056 0.000 0.831 115 D CB -0.075 40.698 40.800 -0.045 0.000 1.103 115 D HN 0.542 nan 8.370 nan 0.000 0.476 116 L N -0.711 120.525 121.223 0.021 0.000 2.347 116 L HA 0.173 4.492 4.340 -0.034 0.000 0.196 116 L C 2.333 179.286 176.870 0.140 0.000 1.072 116 L CA 0.543 55.448 54.840 0.109 0.000 0.817 116 L CB -0.495 41.723 42.059 0.264 0.000 1.029 116 L HN -0.048 nan 8.230 nan 0.000 0.478 117 S N -0.362 115.453 115.700 0.191 0.000 2.359 117 S HA -0.118 4.332 4.470 -0.034 0.000 0.223 117 S C 0.880 175.525 174.600 0.076 0.000 1.039 117 S CA 1.550 59.846 58.200 0.159 0.000 1.042 117 S CB -0.246 63.057 63.200 0.172 0.000 0.915 117 S HN 0.222 nan 8.310 nan 0.000 0.439 118 M N 1.162 120.790 119.600 0.046 0.000 1.956 118 M HA 0.351 4.810 4.480 -0.034 0.000 0.256 118 M C -3.048 173.264 176.300 0.020 0.000 0.869 118 M CA -1.688 53.629 55.300 0.027 0.000 0.886 118 M CB 2.113 34.723 32.600 0.016 0.000 1.739 118 M HN -0.144 nan 8.290 nan 0.000 0.381 119 P HA 0.148 nan 4.420 nan 0.000 0.265 119 P C -0.116 177.193 177.300 0.015 0.000 1.193 119 P CA 0.031 63.150 63.100 0.031 0.000 0.765 119 P CB 0.825 32.561 31.700 0.060 0.000 0.823 120 R N 2.112 122.627 120.500 0.025 0.000 2.342 120 R HA 0.235 4.554 4.340 -0.034 0.000 0.204 120 R C 1.102 177.444 176.300 0.070 0.000 0.882 120 R CA 0.442 56.562 56.100 0.032 0.000 1.041 120 R CB 0.039 30.364 30.300 0.041 0.000 1.188 120 R HN 0.740 nan 8.270 nan 0.000 0.598 121 G N 2.495 111.365 108.800 0.118 0.000 2.225 121 G HA2 -0.287 3.652 3.960 -0.034 0.000 0.264 121 G HA3 -0.287 3.652 3.960 -0.034 0.000 0.264 121 G C 0.138 175.276 174.900 0.396 0.000 1.060 121 G CA 0.804 46.058 45.100 0.257 0.000 0.833 121 G HN 0.479 nan 8.290 nan 0.000 0.498 122 T N -3.879 110.807 114.554 0.220 0.000 2.742 122 T HA 0.827 5.156 4.350 -0.034 0.000 0.282 122 T C 0.417 175.046 174.700 -0.118 0.000 1.025 122 T CA -1.121 61.061 62.100 0.136 0.000 1.020 122 T CB 1.757 70.689 68.868 0.106 0.000 1.317 122 T HN 0.094 nan 8.240 nan 0.000 0.538 123 M N 1.153 120.625 119.600 -0.214 0.000 2.245 123 M HA 0.356 4.815 4.480 -0.034 0.000 0.292 123 M C 1.619 177.844 176.300 -0.125 0.000 1.176 123 M CA -0.635 54.506 55.300 -0.266 0.000 1.035 123 M CB 0.689 33.130 32.600 -0.264 0.000 1.440 123 M HN 0.705 nan 8.290 nan 0.000 0.494 124 Q N 1.083 120.817 119.800 -0.109 0.000 2.308 124 Q HA -0.172 4.147 4.340 -0.034 0.000 0.209 124 Q C 0.761 176.729 176.000 -0.052 0.000 0.985 124 Q CA 1.469 57.227 55.803 -0.075 0.000 0.881 124 Q CB -0.385 28.308 28.738 -0.074 0.000 0.917 124 Q HN 0.679 nan 8.270 nan 0.000 0.443 125 D N -1.454 118.918 120.400 -0.047 0.000 2.325 125 D HA 0.068 4.687 4.640 -0.034 0.000 0.225 125 D C 0.874 177.165 176.300 -0.016 0.000 1.096 125 D CA 0.562 54.546 54.000 -0.027 0.000 0.844 125 D CB -0.221 40.566 40.800 -0.021 0.000 0.925 125 D HN 0.223 nan 8.370 nan 0.000 0.513 126 G N 0.671 109.461 108.800 -0.016 0.000 2.160 126 G HA2 -0.265 3.674 3.960 -0.034 0.000 0.251 126 G HA3 -0.265 3.674 3.960 -0.034 0.000 0.251 126 G C 0.371 175.287 174.900 0.028 0.000 1.008 126 G CA 0.839 45.945 45.100 0.010 0.000 0.724 126 G HN 0.812 nan 8.290 nan 0.000 0.514 127 T N -3.055 111.508 114.554 0.015 0.000 2.907 127 T HA 0.787 5.116 4.350 -0.034 0.000 0.290 127 T C -0.071 174.669 174.700 0.066 0.000 1.066 127 T CA 0.209 62.330 62.100 0.035 0.000 1.012 127 T CB 2.251 71.128 68.868 0.016 0.000 1.184 127 T HN 1.025 nan 8.240 nan 0.000 0.522 128 S N -0.737 115.027 115.700 0.107 0.000 2.651 128 S HA 0.525 4.974 4.470 -0.034 0.000 0.291 128 S C 0.412 175.089 174.600 0.127 0.000 1.141 128 S CA -0.927 57.411 58.200 0.230 0.000 1.027 128 S CB 0.825 64.117 63.200 0.153 0.000 1.043 128 S HN 0.666 nan 8.310 nan 0.000 0.530 129 R N 1.340 121.894 120.500 0.091 0.000 2.508 129 R HA 0.253 4.573 4.340 -0.034 0.000 0.300 129 R C -1.177 174.902 176.300 -0.368 0.000 0.970 129 R CA 0.123 56.107 56.100 -0.194 0.000 1.102 129 R CB -0.229 29.908 30.300 -0.273 0.000 1.246 129 R HN 0.489 nan 8.270 nan 0.000 0.539 130 F N 0.057 119.969 119.950 -0.063 0.000 2.482 130 F HA 0.450 4.966 4.527 -0.018 0.000 0.331 130 F C 0.452 176.215 175.800 -0.061 0.000 1.115 130 F CA -0.631 57.312 58.000 -0.094 0.000 0.955 130 F CB 2.144 41.027 39.000 -0.194 0.000 1.136 130 F HN -0.360 nan 8.300 nan 0.000 0.452 131 T N 2.155 116.816 114.554 0.180 0.000 2.916 131 T HA 0.444 4.774 4.350 -0.034 0.000 0.298 131 T C -1.633 173.141 174.700 0.123 0.000 1.031 131 T CA -0.537 61.632 62.100 0.115 0.000 0.993 131 T CB 1.576 70.494 68.868 0.084 0.000 1.045 131 T HN 0.744 nan 8.240 nan 0.000 0.454 132 C N 4.626 124.013 119.300 0.144 0.000 2.432 132 C HA 0.584 5.024 4.460 -0.034 0.000 0.334 132 C C 0.564 175.699 174.990 0.242 0.000 1.155 132 C CA -0.502 58.640 59.018 0.206 0.000 1.335 132 C CB -0.729 27.166 27.740 0.259 0.000 1.964 132 C HN 1.122 nan 8.230 nan 0.000 0.444 133 R N 3.910 124.509 120.500 0.164 0.000 3.422 133 R HA -0.182 4.137 4.340 -0.034 0.000 0.267 133 R C 1.125 177.483 176.300 0.096 0.000 1.074 133 R CA 0.979 57.146 56.100 0.112 0.000 0.718 133 R CB -1.911 28.445 30.300 0.093 0.000 1.157 133 R HN 1.882 nan 8.270 nan 0.000 0.440 134 G N -0.333 108.521 108.800 0.091 0.000 2.168 134 G HA2 -0.387 3.552 3.960 -0.034 0.000 0.263 134 G HA3 -0.387 3.552 3.960 -0.034 0.000 0.263 134 G C -0.024 174.926 174.900 0.084 0.000 0.977 134 G CA 1.027 46.171 45.100 0.072 0.000 0.659 134 G HN 0.412 nan 8.290 nan 0.000 0.533 135 K N 1.523 121.998 120.400 0.125 0.000 2.235 135 K HA 0.495 4.795 4.320 -0.034 0.000 0.266 135 K C -2.513 174.149 176.600 0.103 0.000 0.980 135 K CA -2.064 54.306 56.287 0.137 0.000 0.849 135 K CB 2.590 35.235 32.500 0.242 0.000 1.098 135 K HN 0.059 nan 8.250 nan 0.000 0.445 136 P HA 0.143 nan 4.420 nan 0.000 0.276 136 P C -0.625 176.624 177.300 -0.085 0.000 1.230 136 P CA -0.185 62.913 63.100 -0.005 0.000 0.776 136 P CB 0.730 32.411 31.700 -0.030 0.000 0.888 137 I N 3.439 123.961 120.570 -0.080 0.000 2.412 137 I HA 0.295 4.445 4.170 -0.034 0.000 0.296 137 I C 1.025 177.077 176.117 -0.107 0.000 0.987 137 I CA -0.969 60.231 61.300 -0.167 0.000 1.180 137 I CB 0.398 38.261 38.000 -0.228 0.000 1.340 137 I HN 0.428 nan 8.210 nan 0.000 0.455 138 H N 4.259 123.344 119.070 0.025 0.000 2.679 138 H HA 0.241 4.777 4.556 -0.034 0.000 0.369 138 H C 0.260 175.679 175.328 0.151 0.000 1.178 138 H CA 0.179 56.303 56.048 0.126 0.000 1.419 138 H CB 0.611 30.445 29.762 0.120 0.000 1.458 138 H HN 0.411 nan 8.280 nan 0.000 0.605 139 H N 0.533 119.836 119.070 0.388 0.000 2.505 139 H HA 0.154 4.686 4.556 -0.039 0.000 0.358 139 H C -0.782 174.755 175.328 0.349 0.000 1.304 139 H CA -0.155 56.122 56.048 0.382 0.000 1.393 139 H CB 1.124 31.063 29.762 0.295 0.000 1.591 139 H HN 0.370 nan 8.280 nan 0.000 0.595 140 F N 1.334 121.431 119.950 0.245 0.000 2.539 140 F HA 0.191 4.696 4.527 -0.036 0.000 0.328 140 F C 0.089 175.953 175.800 0.106 0.000 1.148 140 F CA -0.962 57.110 58.000 0.120 0.000 0.940 140 F CB 0.008 39.036 39.000 0.047 0.000 1.194 140 F HN 0.564 nan 8.300 nan 0.000 0.438 141 L N 5.751 126.786 121.223 -0.313 0.000 4.367 141 L HA -0.295 4.025 4.340 -0.034 0.000 0.424 141 L C 1.201 178.015 176.870 -0.093 0.000 1.152 141 L CA 0.924 55.576 54.840 -0.313 0.000 0.974 141 L CB -1.977 39.739 42.059 -0.571 0.000 2.012 141 L HN 1.204 nan 8.230 nan 0.000 0.922 142 G N -1.036 107.768 108.800 0.007 0.000 2.168 142 G HA2 -0.374 3.566 3.960 -0.034 0.000 0.257 142 G HA3 -0.374 3.566 3.960 -0.034 0.000 0.257 142 G C 0.656 175.597 174.900 0.067 0.000 0.997 142 G CA 1.404 46.510 45.100 0.011 0.000 0.708 142 G HN 0.669 nan 8.290 nan 0.000 0.520 143 T N -4.368 110.256 114.554 0.116 0.000 3.238 143 T HA 0.453 4.782 4.350 -0.034 0.000 0.242 143 T C 1.251 176.084 174.700 0.222 0.000 0.980 143 T CA 1.094 63.276 62.100 0.137 0.000 1.235 143 T CB 0.082 69.013 68.868 0.105 0.000 1.069 143 T HN 1.328 nan 8.240 nan 0.000 0.407 144 S N 2.102 117.946 115.700 0.240 0.000 3.436 144 S HA -0.141 4.309 4.470 -0.034 0.000 0.393 144 S C 0.954 175.623 174.600 0.114 0.000 0.914 144 S CA 0.715 59.038 58.200 0.205 0.000 1.317 144 S CB -1.818 61.565 63.200 0.304 0.000 0.920 144 S HN 1.069 nan 8.310 nan 0.000 0.564 145 T N -2.397 112.172 114.554 0.025 0.000 3.129 145 T HA 0.192 4.521 4.350 -0.034 0.000 0.251 145 T C 0.427 175.266 174.700 0.232 0.000 1.117 145 T CA 0.061 62.197 62.100 0.060 0.000 1.034 145 T CB -0.231 68.670 68.868 0.055 0.000 0.968 145 T HN 0.336 nan 8.240 nan 0.000 0.526 146 F N 2.909 122.925 119.950 0.110 0.000 2.669 146 F HA 0.667 5.174 4.527 -0.035 0.000 0.353 146 F C 0.766 176.633 175.800 0.111 0.000 1.192 146 F CA -1.476 56.629 58.000 0.175 0.000 1.317 146 F CB -1.207 37.860 39.000 0.112 0.000 1.652 146 F HN 0.178 nan 8.300 nan 0.000 0.608 147 S N -0.325 115.433 115.700 0.097 0.000 2.537 147 S HA 0.260 4.709 4.470 -0.034 0.000 0.271 147 S C 0.590 175.010 174.600 -0.301 0.000 1.148 147 S CA -0.531 57.660 58.200 -0.014 0.000 0.868 147 S CB 1.373 64.578 63.200 0.008 0.000 1.115 147 S HN 0.414 nan 8.310 nan 0.000 0.461 148 Q N 0.960 120.646 119.800 -0.189 0.000 2.226 148 Q HA -0.001 4.318 4.340 -0.034 0.000 0.204 148 Q C -0.652 175.020 176.000 -0.547 0.000 0.975 148 Q CA 1.411 56.969 55.803 -0.407 0.000 0.866 148 Q CB 0.074 28.815 28.738 0.005 0.000 0.915 148 Q HN 0.645 nan 8.270 nan 0.000 0.440 149 Y N -1.877 118.341 120.300 -0.136 0.000 2.553 149 Y HA 0.448 4.980 4.550 -0.031 0.000 0.347 149 Y C -0.174 175.769 175.900 0.073 0.000 1.019 149 Y CA -0.721 57.345 58.100 -0.057 0.000 1.032 149 Y CB 2.612 41.073 38.460 0.001 0.000 1.284 149 Y HN -0.337 nan 8.280 nan 0.000 0.466 150 T N 1.022 115.712 114.554 0.227 0.000 2.821 150 T HA 0.691 5.021 4.350 -0.034 0.000 0.306 150 T C -2.131 172.654 174.700 0.142 0.000 1.313 150 T CA -0.560 61.707 62.100 0.279 0.000 1.012 150 T CB 1.149 70.184 68.868 0.278 0.000 1.298 150 T HN 0.333 nan 8.240 nan 0.000 0.502 151 V N 3.782 123.744 119.914 0.081 0.000 2.409 151 V HA 0.728 4.827 4.120 -0.034 0.000 0.291 151 V C 0.192 176.310 176.094 0.040 0.000 1.020 151 V CA -0.649 61.662 62.300 0.018 0.000 0.848 151 V CB 1.031 32.812 31.823 -0.069 0.000 0.990 151 V HN 0.825 nan 8.190 nan 0.000 0.430 152 V N 0.781 120.706 119.914 0.018 0.000 3.046 152 V HA 0.682 4.782 4.120 -0.034 0.000 0.316 152 V C -0.351 175.727 176.094 -0.027 0.000 1.104 152 V CA -0.742 61.558 62.300 -0.001 0.000 1.006 152 V CB 2.157 33.991 31.823 0.018 0.000 1.058 152 V HN 0.764 nan 8.190 nan 0.000 0.440 153 D N 0.607 120.981 120.400 -0.044 0.000 2.329 153 D HA 0.138 4.758 4.640 -0.034 0.000 0.246 153 D C 0.852 177.141 176.300 -0.019 0.000 1.111 153 D CA 0.187 54.165 54.000 -0.037 0.000 0.941 153 D CB 2.043 42.807 40.800 -0.060 0.000 1.169 153 D HN 0.923 nan 8.370 nan 0.000 0.441 154 E N 1.565 121.768 120.200 0.004 0.000 2.118 154 E HA -0.196 4.133 4.350 -0.034 0.000 0.195 154 E C 1.976 178.567 176.600 -0.015 0.000 0.992 154 E CA 1.082 57.490 56.400 0.013 0.000 0.804 154 E CB -0.131 29.606 29.700 0.062 0.000 0.741 154 E HN 0.641 nan 8.360 nan 0.000 0.458 155 I N -1.754 118.793 120.570 -0.039 0.000 2.916 155 I HA -0.041 4.108 4.170 -0.034 0.000 0.267 155 I C 0.922 177.002 176.117 -0.062 0.000 1.263 155 I CA 0.804 62.071 61.300 -0.055 0.000 1.471 155 I CB 0.243 38.197 38.000 -0.076 0.000 1.089 155 I HN -0.123 nan 8.210 nan 0.000 0.468 156 S N 0.870 116.536 115.700 -0.056 0.000 2.562 156 S HA 0.477 4.926 4.470 -0.034 0.000 0.246 156 S C -0.119 174.455 174.600 -0.044 0.000 1.056 156 S CA -0.341 57.821 58.200 -0.065 0.000 1.042 156 S CB 0.426 63.590 63.200 -0.060 0.000 0.822 156 S HN 0.313 nan 8.310 nan 0.000 0.465 157 V N 0.917 120.811 119.914 -0.033 0.000 2.969 157 V HA 0.849 4.948 4.120 -0.034 0.000 0.304 157 V C -1.769 174.319 176.094 -0.011 0.000 1.192 157 V CA -0.616 61.674 62.300 -0.018 0.000 0.962 157 V CB 1.956 33.775 31.823 -0.007 0.000 1.045 157 V HN 0.296 nan 8.190 nan 0.000 0.428 158 A N 5.500 128.318 122.820 -0.003 0.000 2.356 158 A HA 0.723 5.023 4.320 -0.034 0.000 0.310 158 A C -0.645 176.945 177.584 0.011 0.000 1.075 158 A CA -0.735 51.306 52.037 0.006 0.000 0.746 158 A CB 1.494 20.503 19.000 0.015 0.000 1.221 158 A HN 0.867 nan 8.150 nan 0.000 0.443 159 K N 3.182 123.589 120.400 0.011 0.000 2.322 159 K HA 0.487 4.786 4.320 -0.034 0.000 0.283 159 K C -0.416 176.193 176.600 0.015 0.000 1.042 159 K CA -0.102 56.192 56.287 0.011 0.000 0.958 159 K CB 0.244 32.749 32.500 0.009 0.000 0.984 159 K HN 0.731 nan 8.250 nan 0.000 0.473 160 I N -0.596 119.983 120.570 0.016 0.000 3.067 160 I HA 0.352 4.502 4.170 -0.034 0.000 0.312 160 I C -0.469 175.659 176.117 0.018 0.000 1.073 160 I CA -1.196 60.117 61.300 0.021 0.000 1.016 160 I CB 1.375 39.391 38.000 0.027 0.000 1.227 160 I HN 0.498 nan 8.210 nan 0.000 0.456 161 D N 2.265 122.678 120.400 0.022 0.000 2.570 161 D HA 0.099 4.718 4.640 -0.034 0.000 0.243 161 D C 1.256 177.564 176.300 0.013 0.000 1.171 161 D CA 0.875 54.885 54.000 0.015 0.000 0.879 161 D CB 1.230 42.041 40.800 0.017 0.000 1.143 161 D HN 0.712 nan 8.370 nan 0.000 0.511 162 A N 3.859 126.683 122.820 0.007 0.000 2.131 162 A HA -0.073 4.227 4.320 -0.034 0.000 0.220 162 A C 1.888 179.474 177.584 0.004 0.000 1.158 162 A CA 1.662 53.702 52.037 0.004 0.000 0.665 162 A CB -0.241 18.759 19.000 0.001 0.000 0.795 162 A HN 0.629 nan 8.150 nan 0.000 0.460 163 A N -0.061 122.760 122.820 0.002 0.000 2.348 163 A HA 0.422 4.722 4.320 -0.034 0.000 0.224 163 A C 1.113 178.702 177.584 0.007 0.000 1.227 163 A CA 0.537 52.572 52.037 -0.002 0.000 0.885 163 A CB -0.469 18.522 19.000 -0.015 0.000 0.933 163 A HN 0.636 nan 8.150 nan 0.000 0.506 164 S N 0.828 116.544 115.700 0.026 0.000 2.564 164 S HA 0.428 4.877 4.470 -0.034 0.000 0.278 164 S C -2.889 171.752 174.600 0.068 0.000 1.333 164 S CA -1.241 56.997 58.200 0.063 0.000 1.048 164 S CB 0.339 63.591 63.200 0.086 0.000 0.900 164 S HN 0.137 nan 8.310 nan 0.000 0.505 165 P HA 0.231 nan 4.420 nan 0.000 0.271 165 P C 0.624 177.964 177.300 0.066 0.000 1.380 165 P CA -0.312 62.844 63.100 0.092 0.000 0.992 165 P CB 0.090 31.879 31.700 0.149 0.000 1.230 166 L N 2.274 123.520 121.223 0.040 0.000 2.129 166 L HA -0.214 4.105 4.340 -0.034 0.000 0.212 166 L C 2.318 179.202 176.870 0.023 0.000 1.087 166 L CA 1.548 56.403 54.840 0.025 0.000 0.757 166 L CB -0.642 41.428 42.059 0.018 0.000 0.896 166 L HN 0.401 nan 8.230 nan 0.000 0.434 167 E N 0.742 120.960 120.200 0.031 0.000 2.478 167 E HA -0.183 4.146 4.350 -0.034 0.000 0.198 167 E C 1.375 177.981 176.600 0.009 0.000 1.046 167 E CA 1.014 57.431 56.400 0.029 0.000 0.870 167 E CB 0.145 29.866 29.700 0.034 0.000 0.818 167 E HN 0.529 nan 8.360 nan 0.000 0.527 168 K N 0.192 120.586 120.400 -0.010 0.000 2.362 168 K HA 0.070 4.369 4.320 -0.034 0.000 0.203 168 K C 2.085 178.557 176.600 -0.214 0.000 1.198 168 K CA 0.790 57.027 56.287 -0.084 0.000 0.908 168 K CB 0.349 32.831 32.500 -0.030 0.000 1.236 168 K HN 0.059 nan 8.250 nan 0.000 0.487 169 V N 0.981 120.770 119.914 -0.208 0.000 3.186 169 V HA -0.212 3.888 4.120 -0.034 0.000 0.270 169 V C 2.273 178.306 176.094 -0.102 0.000 1.149 169 V CA 1.393 63.549 62.300 -0.239 0.000 1.160 169 V CB -1.919 29.838 31.823 -0.109 0.000 0.758 169 V HN 0.463 nan 8.190 nan 0.000 0.516 170 C N -0.531 118.739 119.300 -0.050 0.000 2.419 170 C HA 0.025 4.464 4.460 -0.034 0.000 0.281 170 C C 2.379 177.385 174.990 0.027 0.000 1.336 170 C CA 0.368 59.390 59.018 0.007 0.000 1.770 170 C CB -1.814 25.943 27.740 0.027 0.000 1.929 170 C HN 0.566 nan 8.230 nan 0.000 0.509 171 L N 0.557 121.775 121.223 -0.008 0.000 2.353 171 L HA -0.004 4.315 4.340 -0.034 0.000 0.220 171 L C 2.471 179.419 176.870 0.130 0.000 1.133 171 L CA 1.206 56.072 54.840 0.045 0.000 0.798 171 L CB -0.494 41.566 42.059 0.002 0.000 0.922 171 L HN 0.349 nan 8.230 nan 0.000 0.445 172 I N -0.267 120.356 120.570 0.087 0.000 3.291 172 I HA -0.077 4.072 4.170 -0.034 0.000 0.279 172 I C 2.319 178.615 176.117 0.299 0.000 1.294 172 I CA 0.617 62.017 61.300 0.167 0.000 1.428 172 I CB -0.264 37.773 38.000 0.061 0.000 1.070 172 I HN 0.187 nan 8.210 nan 0.000 0.478 173 G N -0.750 108.210 108.800 0.267 0.000 2.572 173 G HA2 -0.123 3.817 3.960 -0.034 0.000 0.216 173 G HA3 -0.123 3.817 3.960 -0.034 0.000 0.216 173 G C 1.017 176.256 174.900 0.566 0.000 1.133 173 G CA 0.875 46.167 45.100 0.320 0.000 0.791 173 G HN 0.490 nan 8.290 nan 0.000 0.538 174 C N -2.617 117.032 119.300 0.580 0.000 3.356 174 C HA 0.460 4.900 4.460 -0.034 0.000 0.137 174 C C 2.847 178.096 174.990 0.431 0.000 2.678 174 C CA 1.552 60.995 59.018 0.709 0.000 0.844 174 C CB -0.444 27.588 27.740 0.486 0.000 1.389 174 C HN 0.414 nan 8.230 nan 0.000 0.671 175 G N 1.053 110.010 108.800 0.262 0.000 2.732 175 G HA2 -0.346 3.593 3.960 -0.034 0.000 0.222 175 G HA3 -0.346 3.593 3.960 -0.034 0.000 0.222 175 G C 1.316 176.288 174.900 0.119 0.000 1.203 175 G CA 1.952 47.152 45.100 0.168 0.000 0.780 175 G HN 0.685 nan 8.290 nan 0.000 0.621 176 F N 2.046 122.009 119.950 0.021 0.000 2.031 176 F HA -0.092 4.414 4.527 -0.035 0.000 0.295 176 F C 3.081 178.840 175.800 -0.068 0.000 1.133 176 F CA 2.174 60.135 58.000 -0.064 0.000 1.188 176 F CB -0.612 38.288 39.000 -0.167 0.000 0.974 176 F HN 0.182 nan 8.300 nan 0.000 0.473 177 S N -0.326 115.284 115.700 -0.151 0.000 2.387 177 S HA -0.232 4.218 4.470 -0.034 0.000 0.230 177 S C 1.935 176.399 174.600 -0.225 0.000 1.035 177 S CA 1.805 59.818 58.200 -0.312 0.000 1.014 177 S CB -0.892 62.001 63.200 -0.512 0.000 0.836 177 S HN 0.522 nan 8.310 nan 0.000 0.466 178 T N 1.558 116.013 114.554 -0.166 0.000 2.701 178 T HA -0.026 4.304 4.350 -0.034 0.000 0.263 178 T C 2.128 176.761 174.700 -0.113 0.000 1.040 178 T CA 1.374 63.438 62.100 -0.060 0.000 1.147 178 T CB -0.908 68.054 68.868 0.158 0.000 0.865 178 T HN 0.552 nan 8.240 nan 0.000 0.426 179 G N -0.149 108.559 108.800 -0.152 0.000 2.433 179 G HA2 -0.233 3.707 3.960 -0.034 0.000 0.216 179 G HA3 -0.233 3.707 3.960 -0.034 0.000 0.216 179 G C 1.380 176.109 174.900 -0.285 0.000 1.186 179 G CA 0.720 45.699 45.100 -0.201 0.000 0.779 179 G HN 0.450 nan 8.290 nan 0.000 0.543 180 Y N 1.768 121.721 120.300 -0.580 0.000 2.053 180 Y HA -0.130 4.399 4.550 -0.034 0.000 0.277 180 Y C 2.932 178.642 175.900 -0.318 0.000 1.159 180 Y CA 1.958 59.728 58.100 -0.550 0.000 1.125 180 Y CB -0.681 37.194 38.460 -0.976 0.000 0.969 180 Y HN 0.141 nan 8.280 nan 0.000 0.492 181 G N -1.863 106.842 108.800 -0.157 0.000 2.448 181 G HA2 -0.217 3.723 3.960 -0.034 0.000 0.219 181 G HA3 -0.217 3.723 3.960 -0.034 0.000 0.219 181 G C 1.867 176.507 174.900 -0.432 0.000 1.127 181 G CA 1.021 45.788 45.100 -0.555 0.000 0.766 181 G HN 0.432 nan 8.290 nan 0.000 0.552 182 S N 0.513 116.049 115.700 -0.274 0.000 2.382 182 S HA 0.041 4.490 4.470 -0.034 0.000 0.228 182 S C 2.708 177.314 174.600 0.010 0.000 1.027 182 S CA 1.203 59.343 58.200 -0.101 0.000 0.991 182 S CB -0.180 63.010 63.200 -0.016 0.000 0.823 182 S HN 0.584 nan 8.310 nan 0.000 0.469 183 A N 0.640 123.342 122.820 -0.196 0.000 1.861 183 A HA 0.088 4.387 4.320 -0.034 0.000 0.212 183 A C 2.291 179.735 177.584 -0.233 0.000 1.199 183 A CA 1.024 52.953 52.037 -0.181 0.000 0.613 183 A CB -0.801 17.930 19.000 -0.449 0.000 0.846 183 A HN 0.315 nan 8.150 nan 0.000 0.446 184 V N 0.041 119.736 119.914 -0.366 0.000 2.379 184 V HA -0.171 3.928 4.120 -0.034 0.000 0.245 184 V C 2.502 178.449 176.094 -0.246 0.000 1.044 184 V CA 2.454 64.549 62.300 -0.341 0.000 1.036 184 V CB -0.457 31.085 31.823 -0.469 0.000 0.664 184 V HN 0.669 nan 8.190 nan 0.000 0.453 185 K N -0.811 119.415 120.400 -0.289 0.000 2.214 185 K HA 0.039 4.339 4.320 -0.034 0.000 0.201 185 K C 1.929 178.417 176.600 -0.186 0.000 1.049 185 K CA 0.675 56.805 56.287 -0.261 0.000 0.978 185 K CB 0.392 32.621 32.500 -0.451 0.000 0.842 185 K HN 0.218 nan 8.250 nan 0.000 0.474 186 V N 1.092 120.902 119.914 -0.174 0.000 2.273 186 V HA -0.062 4.037 4.120 -0.034 0.000 0.242 186 V C 2.300 178.373 176.094 -0.035 0.000 1.035 186 V CA 1.980 64.227 62.300 -0.089 0.000 1.013 186 V CB -0.347 31.438 31.823 -0.063 0.000 0.652 186 V HN 0.433 nan 8.190 nan 0.000 0.452 187 A N -1.433 121.380 122.820 -0.012 0.000 2.016 187 A HA -0.031 4.268 4.320 -0.034 0.000 0.217 187 A C 1.178 178.695 177.584 -0.112 0.000 1.162 187 A CA 0.580 52.611 52.037 -0.009 0.000 0.662 187 A CB -0.328 18.666 19.000 -0.010 0.000 0.812 187 A HN 0.570 nan 8.150 nan 0.000 0.450 188 K N -0.329 119.968 120.400 -0.172 0.000 3.419 188 K HA -0.119 4.180 4.320 -0.034 0.000 0.272 188 K C -0.543 175.823 176.600 -0.390 0.000 0.973 188 K CA 0.370 56.541 56.287 -0.194 0.000 0.749 188 K CB -1.992 30.464 32.500 -0.072 0.000 1.403 188 K HN 0.269 nan 8.250 nan 0.000 0.456 189 V N 1.721 121.245 119.914 -0.649 0.000 2.644 189 V HA -0.069 4.030 4.120 -0.034 0.000 0.305 189 V C 1.362 177.209 176.094 -0.412 0.000 1.053 189 V CA 0.846 62.535 62.300 -1.017 0.000 1.186 189 V CB 0.738 32.200 31.823 -0.601 0.000 0.895 189 V HN 0.532 nan 8.190 nan 0.000 0.490 190 T N 2.775 117.223 114.554 -0.176 0.000 2.934 190 T HA 0.424 4.753 4.350 -0.034 0.000 0.283 190 T C -0.225 174.509 174.700 0.057 0.000 1.005 190 T CA -0.742 61.381 62.100 0.039 0.000 1.041 190 T CB 1.263 70.235 68.868 0.173 0.000 1.042 190 T HN 0.684 nan 8.240 nan 0.000 0.505 191 Q N 0.111 119.933 119.800 0.035 0.000 2.330 191 Q HA 0.369 4.689 4.340 -0.034 0.000 0.279 191 Q C 1.426 177.457 176.000 0.052 0.000 1.024 191 Q CA 1.198 57.021 55.803 0.034 0.000 0.900 191 Q CB -0.237 28.514 28.738 0.021 0.000 1.221 191 Q HN 1.239 nan 8.270 nan 0.000 0.396 192 G N 2.247 111.077 108.800 0.051 0.000 2.234 192 G HA2 -0.338 3.601 3.960 -0.034 0.000 0.260 192 G HA3 -0.338 3.601 3.960 -0.034 0.000 0.260 192 G C 0.153 175.099 174.900 0.076 0.000 0.987 192 G CA 0.400 45.531 45.100 0.052 0.000 0.625 192 G HN 0.963 nan 8.290 nan 0.000 0.532 193 S N -0.295 115.478 115.700 0.122 0.000 2.596 193 S HA 0.592 5.041 4.470 -0.034 0.000 0.260 193 S C 0.156 174.853 174.600 0.162 0.000 1.336 193 S CA 0.760 59.068 58.200 0.180 0.000 0.993 193 S CB 1.565 64.986 63.200 0.369 0.000 0.923 193 S HN 0.623 nan 8.310 nan 0.000 0.567 194 T N 1.269 115.921 114.554 0.164 0.000 2.771 194 T HA 0.544 4.873 4.350 -0.034 0.000 0.281 194 T C -0.518 174.299 174.700 0.195 0.000 0.982 194 T CA -0.456 61.723 62.100 0.132 0.000 0.978 194 T CB 0.183 69.099 68.868 0.079 0.000 0.930 194 T HN 0.772 nan 8.240 nan 0.000 0.447 195 C N 2.731 122.150 119.300 0.197 0.000 2.561 195 C HA 0.944 5.384 4.460 -0.034 0.000 0.319 195 C C 0.315 175.426 174.990 0.202 0.000 1.198 195 C CA -0.825 58.360 59.018 0.279 0.000 1.665 195 C CB 0.855 28.795 27.740 0.334 0.000 2.258 195 C HN 1.010 nan 8.230 nan 0.000 0.493 196 A N 1.868 124.845 122.820 0.262 0.000 2.356 196 A HA 0.806 5.105 4.320 -0.034 0.000 0.310 196 A C -1.218 176.563 177.584 0.329 0.000 1.075 196 A CA -0.295 51.852 52.037 0.183 0.000 0.746 196 A CB 0.949 20.057 19.000 0.180 0.000 1.221 196 A HN 0.738 nan 8.150 nan 0.000 0.443 197 V N 2.947 122.952 119.914 0.151 0.000 2.409 197 V HA 0.374 4.474 4.120 -0.034 0.000 0.290 197 V C -1.242 174.906 176.094 0.088 0.000 1.017 197 V CA -0.285 62.151 62.300 0.227 0.000 0.841 197 V CB 0.764 32.642 31.823 0.091 0.000 1.003 197 V HN 0.711 nan 8.190 nan 0.000 0.426 198 F N 3.013 123.050 119.950 0.144 0.000 2.421 198 F HA 0.701 5.208 4.527 -0.035 0.000 0.358 198 F C 0.990 176.859 175.800 0.115 0.000 1.115 198 F CA -0.034 58.037 58.000 0.118 0.000 1.160 198 F CB 1.261 40.328 39.000 0.112 0.000 1.123 198 F HN 0.758 nan 8.300 nan 0.000 0.508 199 G N 4.184 113.109 108.800 0.209 0.000 3.434 199 G HA2 -0.100 3.839 3.960 -0.034 0.000 0.686 199 G HA3 -0.100 3.839 3.960 -0.034 0.000 0.686 199 G C -1.000 173.975 174.900 0.125 0.000 1.099 199 G CA -1.129 44.072 45.100 0.170 0.000 0.931 199 G HN 0.675 nan 8.290 nan 0.000 0.520 200 L N 2.918 124.209 121.223 0.114 0.000 3.030 200 L HA 0.516 4.835 4.340 -0.034 0.000 0.252 200 L C 1.379 178.300 176.870 0.085 0.000 1.316 200 L CA 0.022 54.921 54.840 0.099 0.000 0.975 200 L CB 0.291 42.428 42.059 0.129 0.000 1.357 200 L HN 0.755 nan 8.230 nan 0.000 0.534 201 G N -0.648 108.198 108.800 0.076 0.000 2.606 201 G HA2 0.407 4.346 3.960 -0.034 0.000 0.262 201 G HA3 0.407 4.346 3.960 -0.034 0.000 0.262 201 G C 0.982 175.917 174.900 0.057 0.000 1.394 201 G CA 0.192 45.329 45.100 0.062 0.000 1.044 201 G HN 0.267 nan 8.290 nan 0.000 0.553 202 G N -1.065 107.766 108.800 0.050 0.000 2.469 202 G HA2 -0.179 3.760 3.960 -0.034 0.000 0.219 202 G HA3 -0.179 3.760 3.960 -0.034 0.000 0.219 202 G C 1.615 176.550 174.900 0.057 0.000 1.150 202 G CA 1.642 46.776 45.100 0.057 0.000 0.763 202 G HN 0.429 nan 8.290 nan 0.000 0.561 203 V N 1.373 121.319 119.914 0.053 0.000 2.379 203 V HA -0.004 4.095 4.120 -0.034 0.000 0.245 203 V C 3.123 179.222 176.094 0.009 0.000 1.044 203 V CA 1.838 64.162 62.300 0.039 0.000 1.036 203 V CB -1.016 30.846 31.823 0.064 0.000 0.664 203 V HN 0.440 nan 8.190 nan 0.000 0.453 204 G N 0.113 108.931 108.800 0.030 0.000 2.421 204 G HA2 -0.203 3.737 3.960 -0.034 0.000 0.216 204 G HA3 -0.203 3.737 3.960 -0.034 0.000 0.216 204 G C 1.585 176.476 174.900 -0.015 0.000 1.171 204 G CA 0.909 46.017 45.100 0.013 0.000 0.775 204 G HN 0.457 nan 8.290 nan 0.000 0.543 205 L N 0.899 122.134 121.223 0.020 0.000 2.083 205 L HA -0.091 4.229 4.340 -0.034 0.000 0.209 205 L C 3.094 179.977 176.870 0.022 0.000 1.083 205 L CA 1.211 56.070 54.840 0.030 0.000 0.752 205 L CB -0.328 41.768 42.059 0.061 0.000 0.899 205 L HN 0.175 nan 8.230 nan 0.000 0.433 206 S N -0.757 114.949 115.700 0.010 0.000 2.428 206 S HA -0.091 4.359 4.470 -0.034 0.000 0.230 206 S C 2.011 176.535 174.600 -0.126 0.000 1.014 206 S CA 0.706 58.893 58.200 -0.022 0.000 0.957 206 S CB -0.008 63.144 63.200 -0.080 0.000 0.784 206 S HN 0.161 nan 8.310 nan 0.000 0.499 207 V N 2.092 121.897 119.914 -0.182 0.000 2.323 207 V HA -0.101 3.999 4.120 -0.034 0.000 0.244 207 V C 2.042 177.941 176.094 -0.325 0.000 1.041 207 V CA 1.340 63.421 62.300 -0.364 0.000 1.025 207 V CB -0.549 30.986 31.823 -0.480 0.000 0.656 207 V HN 0.461 nan 8.190 nan 0.000 0.451 208 I N -0.629 119.833 120.570 -0.181 0.000 2.264 208 I HA -0.332 3.817 4.170 -0.034 0.000 0.248 208 I C 2.518 178.602 176.117 -0.055 0.000 1.111 208 I CA 1.794 63.030 61.300 -0.106 0.000 1.382 208 I CB -0.313 37.664 38.000 -0.039 0.000 1.060 208 I HN 0.301 nan 8.210 nan 0.000 0.418 209 M N 0.164 119.767 119.600 0.005 0.000 2.117 209 M HA -0.149 4.310 4.480 -0.034 0.000 0.262 209 M C 2.379 178.727 176.300 0.080 0.000 1.065 209 M CA 2.093 57.466 55.300 0.123 0.000 1.114 209 M CB -0.843 31.916 32.600 0.264 0.000 1.361 209 M HN 0.374 nan 8.290 nan 0.000 0.408 210 G N -0.583 108.144 108.800 -0.122 0.000 2.402 210 G HA2 -0.186 3.753 3.960 -0.034 0.000 0.216 210 G HA3 -0.186 3.753 3.960 -0.034 0.000 0.216 210 G C 1.498 176.208 174.900 -0.316 0.000 1.162 210 G CA 0.916 45.734 45.100 -0.470 0.000 0.777 210 G HN 0.464 nan 8.290 nan 0.000 0.539 211 C N 0.041 119.199 119.300 -0.237 0.000 2.429 211 C HA 0.080 4.520 4.460 -0.034 0.000 0.277 211 C C 2.750 177.696 174.990 -0.074 0.000 1.262 211 C CA 1.076 60.005 59.018 -0.149 0.000 1.733 211 C CB -0.460 27.217 27.740 -0.105 0.000 2.010 211 C HN 0.414 nan 8.230 nan 0.000 0.483 212 K N 1.595 121.972 120.400 -0.038 0.000 2.057 212 K HA -0.009 4.290 4.320 -0.034 0.000 0.207 212 K C 2.022 178.635 176.600 0.022 0.000 1.049 212 K CA 1.691 57.984 56.287 0.009 0.000 0.931 212 K CB -0.517 32.007 32.500 0.039 0.000 0.714 212 K HN 0.392 nan 8.250 nan 0.000 0.440 213 A N -0.086 122.750 122.820 0.027 0.000 2.067 213 A HA 0.061 4.360 4.320 -0.034 0.000 0.219 213 A C 2.027 179.608 177.584 -0.006 0.000 1.158 213 A CA 1.529 53.600 52.037 0.057 0.000 0.661 213 A CB -0.539 18.547 19.000 0.144 0.000 0.801 213 A HN 0.327 nan 8.150 nan 0.000 0.452 214 A N -1.558 121.220 122.820 -0.069 0.000 2.238 214 A HA 0.423 4.722 4.320 -0.034 0.000 0.208 214 A C 1.657 179.219 177.584 -0.036 0.000 1.177 214 A CA 1.044 53.033 52.037 -0.081 0.000 0.804 214 A CB -0.920 17.988 19.000 -0.153 0.000 0.823 214 A HN 1.808 nan 8.150 nan 0.000 0.482 215 G N -1.418 107.376 108.800 -0.010 0.000 2.160 215 G HA2 0.085 4.025 3.960 -0.034 0.000 0.244 215 G HA3 0.085 4.025 3.960 -0.034 0.000 0.244 215 G C 0.404 175.315 174.900 0.018 0.000 1.022 215 G CA 0.286 45.392 45.100 0.010 0.000 0.741 215 G HN 1.623 nan 8.290 nan 0.000 0.508 216 A N -0.274 122.555 122.820 0.015 0.000 2.546 216 A HA 0.692 4.991 4.320 -0.034 0.000 0.243 216 A C 1.677 179.289 177.584 0.045 0.000 1.063 216 A CA 1.131 53.194 52.037 0.045 0.000 0.757 216 A CB 0.418 19.448 19.000 0.051 0.000 0.991 216 A HN 1.836 nan 8.150 nan 0.000 0.503 217 A N 2.739 125.592 122.820 0.056 0.000 1.970 217 A HA 0.178 4.477 4.320 -0.034 0.000 0.216 217 A C 1.326 178.934 177.584 0.039 0.000 1.170 217 A CA 1.226 53.289 52.037 0.043 0.000 0.645 217 A CB 0.021 19.047 19.000 0.043 0.000 0.816 217 A HN 0.794 nan 8.150 nan 0.000 0.447 218 R N -0.786 119.744 120.500 0.050 0.000 2.574 218 R HA 0.650 4.969 4.340 -0.034 0.000 0.288 218 R C -2.002 174.326 176.300 0.047 0.000 1.004 218 R CA -0.440 55.682 56.100 0.038 0.000 0.895 218 R CB 1.310 31.631 30.300 0.034 0.000 1.191 218 R HN 0.245 nan 8.270 nan 0.000 0.444 219 I N 6.387 126.971 120.570 0.024 0.000 2.493 219 I HA 0.319 4.468 4.170 -0.034 0.000 0.279 219 I C -0.539 175.569 176.117 -0.016 0.000 1.045 219 I CA -0.523 60.791 61.300 0.023 0.000 1.106 219 I CB 1.738 39.746 38.000 0.013 0.000 1.216 219 I HN 0.466 nan 8.210 nan 0.000 0.459 220 I N 5.365 125.922 120.570 -0.022 0.000 2.297 220 I HA 0.346 4.496 4.170 -0.034 0.000 0.291 220 I C 0.999 177.042 176.117 -0.124 0.000 1.033 220 I CA -0.254 60.994 61.300 -0.086 0.000 1.253 220 I CB 1.150 39.096 38.000 -0.090 0.000 1.396 220 I HN 0.562 nan 8.210 nan 0.000 0.476 221 G N 5.685 114.389 108.800 -0.159 0.000 2.415 221 G HA2 0.524 4.463 3.960 -0.034 0.000 0.269 221 G HA3 0.524 4.463 3.960 -0.034 0.000 0.269 221 G C -0.574 174.194 174.900 -0.219 0.000 1.209 221 G CA -0.239 44.769 45.100 -0.153 0.000 0.835 221 G HN 0.374 nan 8.290 nan 0.000 0.534 222 V N 2.950 122.742 119.914 -0.203 0.000 2.483 222 V HA 0.557 4.656 4.120 -0.034 0.000 0.297 222 V C -0.789 175.313 176.094 0.013 0.000 1.027 222 V CA -0.726 61.443 62.300 -0.218 0.000 0.855 222 V CB 1.684 33.089 31.823 -0.696 0.000 0.995 222 V HN 0.818 nan 8.190 nan 0.000 0.424 223 D N 2.423 122.938 120.400 0.192 0.000 2.654 223 D HA 0.375 4.994 4.640 -0.034 0.000 0.231 223 D C 0.425 176.844 176.300 0.197 0.000 1.239 223 D CA -0.463 53.667 54.000 0.217 0.000 0.790 223 D CB 2.629 43.580 40.800 0.252 0.000 1.480 223 D HN 0.497 nan 8.370 nan 0.000 0.442 224 I N -0.610 120.027 120.570 0.112 0.000 3.728 224 I HA 0.261 4.410 4.170 -0.034 0.000 0.307 224 I C 0.448 176.550 176.117 -0.025 0.000 1.276 224 I CA 0.025 61.365 61.300 0.066 0.000 1.285 224 I CB -0.003 38.039 38.000 0.071 0.000 1.038 224 I HN 0.063 nan 8.210 nan 0.000 0.445 225 N N 2.738 121.399 118.700 -0.065 0.000 2.621 225 N HA 0.145 4.864 4.740 -0.034 0.000 0.237 225 N C 0.915 176.179 175.510 -0.410 0.000 0.997 225 N CA -0.347 52.610 53.050 -0.156 0.000 0.918 225 N CB 0.826 39.273 38.487 -0.067 0.000 1.122 225 N HN 0.279 nan 8.380 nan 0.000 0.510 226 K N 1.908 121.926 120.400 -0.637 0.000 2.211 226 K HA -0.137 4.162 4.320 -0.034 0.000 0.204 226 K C 0.336 176.520 176.600 -0.693 0.000 1.047 226 K CA 1.078 56.638 56.287 -1.212 0.000 0.935 226 K CB 0.154 32.227 32.500 -0.713 0.000 0.728 226 K HN 0.439 nan 8.250 nan 0.000 0.452 227 D N 1.182 121.391 120.400 -0.318 0.000 2.350 227 D HA -0.078 4.542 4.640 -0.034 0.000 0.216 227 D C 1.303 177.571 176.300 -0.053 0.000 0.968 227 D CA 0.747 54.668 54.000 -0.132 0.000 0.894 227 D CB 0.139 40.895 40.800 -0.074 0.000 0.909 227 D HN 0.227 nan 8.370 nan 0.000 0.520 228 K N 0.176 120.537 120.400 -0.064 0.000 2.365 228 K HA 0.012 4.312 4.320 -0.034 0.000 0.197 228 K C 1.816 178.567 176.600 0.252 0.000 1.042 228 K CA -0.021 56.318 56.287 0.086 0.000 0.987 228 K CB -0.234 32.328 32.500 0.104 0.000 0.779 228 K HN 0.126 nan 8.250 nan 0.000 0.484 229 F N 1.807 121.768 119.950 0.020 0.000 2.065 229 F HA -0.176 4.330 4.527 -0.035 0.000 0.298 229 F C 2.493 178.304 175.800 0.018 0.000 1.112 229 F CA 0.885 58.895 58.000 0.017 0.000 1.212 229 F CB -1.464 37.546 39.000 0.017 0.000 0.975 229 F HN 0.008 nan 8.300 nan 0.000 0.476 230 A N -0.303 122.650 122.820 0.222 0.000 1.902 230 A HA -0.249 4.050 4.320 -0.034 0.000 0.217 230 A C 2.227 179.867 177.584 0.094 0.000 1.181 230 A CA 2.132 54.244 52.037 0.125 0.000 0.623 230 A CB -0.685 18.368 19.000 0.088 0.000 0.818 230 A HN 0.256 nan 8.150 nan 0.000 0.443 231 K N 0.112 120.569 120.400 0.096 0.000 2.103 231 K HA 0.112 4.412 4.320 -0.034 0.000 0.204 231 K C 1.947 178.594 176.600 0.079 0.000 1.052 231 K CA 1.464 57.797 56.287 0.077 0.000 0.945 231 K CB -0.536 32.007 32.500 0.072 0.000 0.722 231 K HN 0.308 nan 8.250 nan 0.000 0.443 232 A N 1.292 124.170 122.820 0.097 0.000 1.877 232 A HA -0.155 4.144 4.320 -0.034 0.000 0.216 232 A C 1.893 179.502 177.584 0.041 0.000 1.186 232 A CA 1.578 53.658 52.037 0.071 0.000 0.620 232 A CB -0.451 18.597 19.000 0.081 0.000 0.822 232 A HN 0.194 nan 8.150 nan 0.000 0.443 233 K N -0.263 120.161 120.400 0.040 0.000 2.009 233 K HA -0.214 4.085 4.320 -0.034 0.000 0.210 233 K C 1.951 178.571 176.600 0.033 0.000 1.049 233 K CA 1.631 57.932 56.287 0.023 0.000 0.929 233 K CB -0.595 31.923 32.500 0.029 0.000 0.714 233 K HN 0.760 nan 8.250 nan 0.000 0.440 234 E N 0.834 121.061 120.200 0.044 0.000 2.086 234 E HA -0.208 4.122 4.350 -0.034 0.000 0.205 234 E C 1.709 178.340 176.600 0.051 0.000 1.027 234 E CA 2.232 58.659 56.400 0.046 0.000 0.830 234 E CB 0.083 29.812 29.700 0.050 0.000 0.751 234 E HN 0.188 nan 8.360 nan 0.000 0.456 235 V N -3.829 116.119 119.914 0.056 0.000 3.541 235 V HA 0.363 4.463 4.120 -0.034 0.000 0.267 235 V C 1.269 177.398 176.094 0.058 0.000 1.213 235 V CA 0.957 63.298 62.300 0.068 0.000 1.149 235 V CB 0.481 32.352 31.823 0.080 0.000 0.822 235 V HN 0.420 nan 8.190 nan 0.000 0.462 236 G N -0.625 108.199 108.800 0.040 0.000 3.465 236 G HA2 0.154 4.093 3.960 -0.034 0.000 0.219 236 G HA3 0.154 4.093 3.960 -0.034 0.000 0.219 236 G C 0.554 175.461 174.900 0.011 0.000 0.984 236 G CA 0.076 45.193 45.100 0.029 0.000 0.864 236 G HN 1.217 nan 8.290 nan 0.000 0.485 237 A N 1.111 123.931 122.820 -0.000 0.000 2.561 237 A HA 0.478 4.778 4.320 -0.034 0.000 0.234 237 A C 1.680 179.249 177.584 -0.025 0.000 1.055 237 A CA 1.908 53.931 52.037 -0.024 0.000 0.756 237 A CB 0.212 19.183 19.000 -0.049 0.000 0.986 237 A HN 1.355 nan 8.150 nan 0.000 0.505 238 T N -0.516 114.019 114.554 -0.032 0.000 3.040 238 T HA 0.318 4.647 4.350 -0.034 0.000 0.252 238 T C 0.363 175.034 174.700 -0.049 0.000 1.064 238 T CA 0.914 62.998 62.100 -0.026 0.000 1.110 238 T CB -0.068 68.794 68.868 -0.011 0.000 0.921 238 T HN 0.739 nan 8.240 nan 0.000 0.480 239 E N -1.047 119.102 120.200 -0.085 0.000 2.412 239 E HA 0.654 4.983 4.350 -0.034 0.000 0.279 239 E C -1.832 174.629 176.600 -0.232 0.000 0.984 239 E CA -0.930 55.393 56.400 -0.129 0.000 0.788 239 E CB 2.293 31.936 29.700 -0.095 0.000 1.277 239 E HN 0.138 nan 8.360 nan 0.000 0.455 240 C N 1.350 120.422 119.300 -0.379 0.000 2.609 240 C HA 0.695 5.134 4.460 -0.034 0.000 0.313 240 C C -0.831 173.778 174.990 -0.634 0.000 1.175 240 C CA -0.492 58.095 59.018 -0.718 0.000 1.434 240 C CB 1.329 28.219 27.740 -1.417 0.000 2.005 240 C HN 0.473 nan 8.230 nan 0.000 0.471 241 V N 3.747 123.409 119.914 -0.420 0.000 2.656 241 V HA 0.537 4.636 4.120 -0.034 0.000 0.307 241 V C -0.623 175.577 176.094 0.178 0.000 1.051 241 V CA -0.392 61.866 62.300 -0.070 0.000 0.893 241 V CB 2.030 33.798 31.823 -0.092 0.000 0.999 241 V HN 0.826 nan 8.190 nan 0.000 0.426 242 N N 5.491 124.423 118.700 0.387 0.000 2.479 242 N HA 0.457 5.176 4.740 -0.034 0.000 0.261 242 N C -2.082 173.634 175.510 0.343 0.000 0.979 242 N CA -2.210 51.069 53.050 0.381 0.000 0.930 242 N CB 2.496 41.192 38.487 0.348 0.000 1.172 242 N HN 0.165 nan 8.380 nan 0.000 0.499 243 P HA -0.116 nan 4.420 nan 0.000 0.221 243 P C 0.623 178.080 177.300 0.262 0.000 1.145 243 P CA 1.298 64.539 63.100 0.234 0.000 0.795 243 P CB 0.350 32.144 31.700 0.157 0.000 0.775 244 Q N -0.976 118.939 119.800 0.192 0.000 2.369 244 Q HA -0.114 4.205 4.340 -0.034 0.000 0.206 244 Q C 1.068 177.120 176.000 0.087 0.000 0.963 244 Q CA 0.829 56.706 55.803 0.123 0.000 0.894 244 Q CB -0.351 28.434 28.738 0.077 0.000 0.965 244 Q HN 0.330 nan 8.270 nan 0.000 0.475 245 D N -0.627 119.820 120.400 0.078 0.000 2.347 245 D HA -0.030 4.589 4.640 -0.034 0.000 0.215 245 D C -0.273 175.808 176.300 -0.364 0.000 0.976 245 D CA 0.771 54.674 54.000 -0.163 0.000 0.884 245 D CB 0.198 40.819 40.800 -0.299 0.000 0.915 245 D HN 0.163 nan 8.370 nan 0.000 0.526 246 Y N -0.140 120.182 120.300 0.037 0.000 2.567 246 Y HA 0.352 4.881 4.550 -0.034 0.000 0.333 246 Y C 1.564 177.480 175.900 0.027 0.000 1.106 246 Y CA -0.836 57.282 58.100 0.030 0.000 1.157 246 Y CB 1.389 39.867 38.460 0.031 0.000 1.277 246 Y HN -0.428 nan 8.280 nan 0.000 0.490 247 K N 0.399 120.909 120.400 0.184 0.000 2.354 247 K HA 0.113 4.412 4.320 -0.034 0.000 0.194 247 K C -0.279 176.384 176.600 0.106 0.000 1.038 247 K CA 0.214 56.566 56.287 0.109 0.000 1.052 247 K CB 0.438 32.979 32.500 0.068 0.000 0.861 247 K HN 0.570 nan 8.250 nan 0.000 0.535 248 K N 1.029 121.510 120.400 0.135 0.000 2.238 248 K HA 0.441 4.740 4.320 -0.034 0.000 0.239 248 K C -2.961 173.673 176.600 0.057 0.000 0.987 248 K CA -2.245 54.088 56.287 0.077 0.000 0.857 248 K CB 0.575 33.108 32.500 0.056 0.000 1.154 248 K HN -0.345 nan 8.250 nan 0.000 0.439 249 P HA -0.004 nan 4.420 nan 0.000 0.268 249 P C 0.315 177.598 177.300 -0.027 0.000 1.208 249 P CA -0.360 62.748 63.100 0.014 0.000 0.777 249 P CB 0.335 32.039 31.700 0.006 0.000 0.875 250 I N 1.764 122.327 120.570 -0.011 0.000 2.493 250 I HA -0.231 3.918 4.170 -0.034 0.000 0.254 250 I C 2.086 178.194 176.117 -0.015 0.000 1.160 250 I CA 1.432 62.702 61.300 -0.050 0.000 1.445 250 I CB -0.658 37.374 38.000 0.053 0.000 1.086 250 I HN 0.364 nan 8.210 nan 0.000 0.433 251 Q N -0.029 119.782 119.800 0.019 0.000 2.119 251 Q HA -0.224 4.096 4.340 -0.034 0.000 0.201 251 Q C 1.825 177.806 176.000 -0.032 0.000 0.972 251 Q CA 1.651 57.458 55.803 0.007 0.000 0.847 251 Q CB -0.799 27.927 28.738 -0.020 0.000 0.903 251 Q HN 0.575 nan 8.270 nan 0.000 0.433 252 E N 0.817 120.991 120.200 -0.043 0.000 2.047 252 E HA -0.107 4.222 4.350 -0.034 0.000 0.191 252 E C 2.327 178.886 176.600 -0.069 0.000 0.987 252 E CA 1.367 57.738 56.400 -0.048 0.000 0.799 252 E CB 0.024 29.703 29.700 -0.034 0.000 0.752 252 E HN 0.170 nan 8.360 nan 0.000 0.449 253 V N 1.777 121.619 119.914 -0.118 0.000 2.255 253 V HA -0.289 3.810 4.120 -0.034 0.000 0.247 253 V C 2.428 178.440 176.094 -0.136 0.000 1.051 253 V CA 1.659 63.847 62.300 -0.187 0.000 1.018 253 V CB -0.584 30.959 31.823 -0.465 0.000 0.641 253 V HN 0.267 nan 8.190 nan 0.000 0.445 254 L N -0.341 120.813 121.223 -0.115 0.000 2.083 254 L HA -0.179 4.141 4.340 -0.034 0.000 0.209 254 L C 2.624 179.466 176.870 -0.046 0.000 1.083 254 L CA 1.890 56.688 54.840 -0.069 0.000 0.752 254 L CB -0.904 41.144 42.059 -0.019 0.000 0.899 254 L HN 0.384 nan 8.230 nan 0.000 0.433 255 T N -0.898 113.628 114.554 -0.047 0.000 2.737 255 T HA -0.166 4.163 4.350 -0.034 0.000 0.265 255 T C 1.732 176.407 174.700 -0.042 0.000 1.038 255 T CA 1.242 63.313 62.100 -0.048 0.000 1.144 255 T CB -0.095 68.740 68.868 -0.056 0.000 0.866 255 T HN 0.373 nan 8.240 nan 0.000 0.434 256 E N 0.833 121.009 120.200 -0.040 0.000 2.038 256 E HA -0.108 4.221 4.350 -0.034 0.000 0.195 256 E C 2.270 178.857 176.600 -0.023 0.000 1.000 256 E CA 1.194 57.578 56.400 -0.028 0.000 0.803 256 E CB -0.245 29.442 29.700 -0.022 0.000 0.750 256 E HN 0.438 nan 8.360 nan 0.000 0.448 257 M N 0.529 120.111 119.600 -0.030 0.000 2.108 257 M HA -0.161 4.299 4.480 -0.034 0.000 0.261 257 M C 2.283 178.574 176.300 -0.015 0.000 1.066 257 M CA 1.701 56.988 55.300 -0.023 0.000 1.107 257 M CB -0.183 32.395 32.600 -0.038 0.000 1.356 257 M HN 0.087 nan 8.290 nan 0.000 0.406 258 S N -1.284 114.404 115.700 -0.019 0.000 2.575 258 S HA 0.131 4.580 4.470 -0.034 0.000 0.215 258 S C 0.206 174.801 174.600 -0.009 0.000 0.966 258 S CA -0.127 58.068 58.200 -0.010 0.000 0.911 258 S CB -0.595 62.598 63.200 -0.011 0.000 0.780 258 S HN 0.612 nan 8.310 nan 0.000 0.514 259 N N 0.921 119.613 118.700 -0.014 0.000 2.726 259 N HA -0.105 4.614 4.740 -0.034 0.000 0.253 259 N C 0.549 176.045 175.510 -0.023 0.000 1.059 259 N CA 0.303 53.346 53.050 -0.013 0.000 0.701 259 N CB -1.402 37.084 38.487 -0.001 0.000 0.899 259 N HN 0.800 nan 8.380 nan 0.000 0.548 260 G N -1.769 107.006 108.800 -0.042 0.000 2.229 260 G HA2 0.313 4.252 3.960 -0.034 0.000 0.189 260 G HA3 0.313 4.252 3.960 -0.034 0.000 0.189 260 G C 0.414 175.254 174.900 -0.101 0.000 1.000 260 G CA 0.107 45.166 45.100 -0.068 0.000 0.663 260 G HN 1.456 nan 8.290 nan 0.000 0.493 261 G N -1.819 106.932 108.800 -0.082 0.000 2.375 261 G HA2 0.512 4.451 3.960 -0.034 0.000 0.663 261 G HA3 0.512 4.451 3.960 -0.034 0.000 0.663 261 G C -0.017 174.836 174.900 -0.078 0.000 1.391 261 G CA 0.270 45.310 45.100 -0.099 0.000 0.949 261 G HN 1.880 nan 8.290 nan 0.000 0.646 262 V N -1.300 118.578 119.914 -0.061 0.000 3.214 262 V HA 0.621 4.720 4.120 -0.034 0.000 0.306 262 V C 0.955 176.996 176.094 -0.089 0.000 1.078 262 V CA 0.672 62.955 62.300 -0.027 0.000 1.077 262 V CB 1.567 33.407 31.823 0.028 0.000 1.121 262 V HN 0.736 nan 8.190 nan 0.000 0.468 263 D N 0.233 120.587 120.400 -0.077 0.000 2.216 263 D HA 0.152 4.772 4.640 -0.034 0.000 0.208 263 D C -0.269 175.583 176.300 -0.747 0.000 0.960 263 D CA 1.630 55.437 54.000 -0.322 0.000 0.861 263 D CB 0.291 40.946 40.800 -0.243 0.000 0.985 263 D HN 0.547 nan 8.370 nan 0.000 0.493 264 F N 0.238 120.188 119.950 -0.001 0.000 2.573 264 F HA 0.225 4.732 4.527 -0.034 0.000 0.316 264 F C -0.041 175.673 175.800 -0.142 0.000 1.148 264 F CA -0.987 56.939 58.000 -0.124 0.000 0.940 264 F CB 2.039 40.989 39.000 -0.085 0.000 1.214 264 F HN -0.318 nan 8.300 nan 0.000 0.448 265 S N 1.493 117.102 115.700 -0.152 0.000 2.599 265 S HA 0.904 5.353 4.470 -0.034 0.000 0.294 265 S C -1.381 173.029 174.600 -0.315 0.000 1.094 265 S CA -0.744 57.451 58.200 -0.009 0.000 0.931 265 S CB 2.048 65.311 63.200 0.105 0.000 1.093 265 S HN 0.320 nan 8.310 nan 0.000 0.488 266 F N 0.124 120.215 119.950 0.235 0.000 2.569 266 F HA 0.515 5.021 4.527 -0.035 0.000 0.312 266 F C 0.044 175.971 175.800 0.212 0.000 1.109 266 F CA -0.686 57.422 58.000 0.180 0.000 0.919 266 F CB 1.905 40.985 39.000 0.133 0.000 1.211 266 F HN 0.590 nan 8.300 nan 0.000 0.446 267 E N 2.506 122.879 120.200 0.288 0.000 2.081 267 E HA 0.433 4.762 4.350 -0.034 0.000 0.276 267 E C -0.868 175.863 176.600 0.218 0.000 0.950 267 E CA -0.163 56.359 56.400 0.203 0.000 0.776 267 E CB 1.628 31.378 29.700 0.083 0.000 1.094 267 E HN 0.519 nan 8.360 nan 0.000 0.402 268 V N 6.375 126.430 119.914 0.236 0.000 2.804 268 V HA 0.227 4.327 4.120 -0.034 0.000 0.360 268 V C 0.857 177.050 176.094 0.166 0.000 1.282 268 V CA -0.029 62.379 62.300 0.180 0.000 1.274 268 V CB -0.450 31.465 31.823 0.152 0.000 1.415 268 V HN 0.598 nan 8.190 nan 0.000 0.610 269 I N 0.579 121.250 120.570 0.167 0.000 3.534 269 I HA 0.580 4.729 4.170 -0.034 0.000 0.251 269 I C 1.655 177.872 176.117 0.166 0.000 1.136 269 I CA 0.905 62.302 61.300 0.162 0.000 1.475 269 I CB 0.517 38.616 38.000 0.164 0.000 1.526 269 I HN 0.426 nan 8.210 nan 0.000 0.454 270 G N 1.974 110.851 108.800 0.128 0.000 2.189 270 G HA2 -0.101 3.838 3.960 -0.034 0.000 0.113 270 G HA3 -0.101 3.838 3.960 -0.034 0.000 0.113 270 G C -0.190 174.738 174.900 0.047 0.000 1.038 270 G CA -0.703 44.453 45.100 0.093 0.000 0.704 270 G HN 0.168 nan 8.290 nan 0.000 0.490 271 R N -0.386 120.146 120.500 0.053 0.000 2.562 271 R HA 0.646 4.965 4.340 -0.034 0.000 0.298 271 R C 1.563 177.880 176.300 0.028 0.000 0.961 271 R CA -0.929 55.194 56.100 0.038 0.000 0.881 271 R CB 1.341 31.675 30.300 0.057 0.000 1.159 271 R HN 0.091 nan 8.270 nan 0.000 0.450 272 L N 1.797 123.032 121.223 0.019 0.000 2.046 272 L HA -0.242 4.077 4.340 -0.034 0.000 0.208 272 L C 2.068 178.959 176.870 0.035 0.000 1.077 272 L CA 1.489 56.344 54.840 0.026 0.000 0.747 272 L CB -0.411 41.658 42.059 0.018 0.000 0.896 272 L HN 0.783 nan 8.230 nan 0.000 0.432 273 D N -0.691 119.723 120.400 0.024 0.000 2.117 273 D HA -0.178 4.442 4.640 -0.034 0.000 0.198 273 D C 1.762 178.055 176.300 -0.012 0.000 0.982 273 D CA 1.996 56.005 54.000 0.014 0.000 0.828 273 D CB -0.634 40.178 40.800 0.021 0.000 0.967 273 D HN 0.237 nan 8.370 nan 0.000 0.464 274 T N 0.435 114.983 114.554 -0.011 0.000 2.962 274 T HA 0.013 4.342 4.350 -0.034 0.000 0.270 274 T C 2.110 176.711 174.700 -0.164 0.000 1.088 274 T CA 0.825 62.873 62.100 -0.087 0.000 1.127 274 T CB -0.153 68.716 68.868 0.002 0.000 0.883 274 T HN 0.162 nan 8.240 nan 0.000 0.493 275 M N 0.566 120.150 119.600 -0.026 0.000 2.200 275 M HA -0.032 4.427 4.480 -0.034 0.000 0.265 275 M C 2.335 178.700 176.300 0.109 0.000 1.066 275 M CA 1.090 56.437 55.300 0.079 0.000 1.127 275 M CB -0.389 32.307 32.600 0.160 0.000 1.379 275 M HN 0.102 nan 8.290 nan 0.000 0.420 276 V N -0.393 119.544 119.914 0.038 0.000 2.379 276 V HA -0.206 3.894 4.120 -0.034 0.000 0.245 276 V C 2.273 178.251 176.094 -0.194 0.000 1.044 276 V CA 2.090 64.347 62.300 -0.071 0.000 1.036 276 V CB -1.064 30.737 31.823 -0.038 0.000 0.664 276 V HN 0.460 nan 8.190 nan 0.000 0.453 277 T N 0.613 115.054 114.554 -0.189 0.000 2.746 277 T HA -0.167 4.163 4.350 -0.034 0.000 0.267 277 T C 2.075 176.566 174.700 -0.348 0.000 1.039 277 T CA 1.672 63.638 62.100 -0.224 0.000 1.142 277 T CB -0.421 68.339 68.868 -0.181 0.000 0.866 277 T HN 0.564 nan 8.240 nan 0.000 0.444 278 A N 1.202 123.690 122.820 -0.553 0.000 1.933 278 A HA 0.019 4.318 4.320 -0.034 0.000 0.218 278 A C 2.290 179.698 177.584 -0.293 0.000 1.175 278 A CA 1.040 52.739 52.037 -0.564 0.000 0.628 278 A CB -0.819 17.865 19.000 -0.527 0.000 0.814 278 A HN 0.468 nan 8.150 nan 0.000 0.444 279 L N -0.153 120.864 121.223 -0.344 0.000 1.976 279 L HA -0.178 4.141 4.340 -0.034 0.000 0.209 279 L C 2.655 179.307 176.870 -0.364 0.000 1.071 279 L CA 2.206 56.746 54.840 -0.499 0.000 0.746 279 L CB -0.536 40.975 42.059 -0.913 0.000 0.890 279 L HN 0.410 nan 8.230 nan 0.000 0.432 280 S N -0.872 114.646 115.700 -0.304 0.000 2.402 280 S HA -0.243 4.206 4.470 -0.034 0.000 0.233 280 S C 1.962 176.464 174.600 -0.163 0.000 1.030 280 S CA 1.475 59.544 58.200 -0.219 0.000 1.003 280 S CB -0.758 62.341 63.200 -0.169 0.000 0.813 280 S HN 0.565 nan 8.310 nan 0.000 0.477 281 C N 1.781 121.006 119.300 -0.125 0.000 2.422 281 C HA -0.020 4.420 4.460 -0.034 0.000 0.279 281 C C 1.985 176.922 174.990 -0.088 0.000 1.305 281 C CA -0.347 58.640 59.018 -0.052 0.000 1.757 281 C CB -1.538 26.246 27.740 0.074 0.000 1.962 281 C HN 0.796 nan 8.230 nan 0.000 0.499 282 C N 1.036 120.251 119.300 -0.143 0.000 2.534 282 C HA 0.381 4.820 4.460 -0.034 0.000 0.385 282 C C 0.528 175.371 174.990 -0.244 0.000 1.264 282 C CA -0.881 58.027 59.018 -0.182 0.000 2.342 282 C CB -0.122 27.495 27.740 -0.205 0.000 2.564 282 C HN 0.549 nan 8.230 nan 0.000 0.603 283 Q N 1.988 121.600 119.800 -0.313 0.000 2.269 283 Q HA -0.047 4.272 4.340 -0.034 0.000 0.300 283 Q C 1.516 177.241 176.000 -0.457 0.000 1.070 283 Q CA 1.089 56.620 55.803 -0.453 0.000 0.957 283 Q CB 0.594 28.867 28.738 -0.775 0.000 1.131 283 Q HN 1.050 nan 8.270 nan 0.000 0.377 284 E N 3.417 123.406 120.200 -0.352 0.000 2.160 284 E HA -0.225 4.104 4.350 -0.034 0.000 0.195 284 E C 1.021 177.468 176.600 -0.254 0.000 0.991 284 E CA 1.456 57.696 56.400 -0.268 0.000 0.810 284 E CB -0.049 29.533 29.700 -0.197 0.000 0.742 284 E HN 0.597 nan 8.360 nan 0.000 0.466 285 A N 0.382 123.008 122.820 -0.324 0.000 1.984 285 A HA 0.004 4.303 4.320 -0.034 0.000 0.214 285 A C 1.144 178.667 177.584 -0.103 0.000 1.173 285 A CA 0.902 52.829 52.037 -0.183 0.000 0.673 285 A CB -0.251 18.695 19.000 -0.090 0.000 0.830 285 A HN 0.603 nan 8.150 nan 0.000 0.453 286 Y N -3.353 116.881 120.300 -0.110 0.000 2.825 286 Y HA 0.525 5.054 4.550 -0.035 0.000 0.259 286 Y C 0.594 176.377 175.900 -0.195 0.000 1.113 286 Y CA -1.224 56.800 58.100 -0.128 0.000 1.241 286 Y CB -0.819 37.572 38.460 -0.114 0.000 1.331 286 Y HN 0.091 nan 8.280 nan 0.000 0.570 287 G N 1.179 109.811 108.800 -0.279 0.000 2.594 287 G HA2 0.468 4.407 3.960 -0.034 0.000 0.243 287 G HA3 0.468 4.407 3.960 -0.034 0.000 0.243 287 G C -1.018 173.756 174.900 -0.210 0.000 1.229 287 G CA -0.197 44.740 45.100 -0.272 0.000 0.843 287 G HN 0.120 nan 8.290 nan 0.000 0.578 288 V N 0.223 119.987 119.914 -0.250 0.000 2.588 288 V HA 0.607 4.706 4.120 -0.034 0.000 0.304 288 V C -0.075 175.954 176.094 -0.109 0.000 1.042 288 V CA -0.717 61.517 62.300 -0.110 0.000 0.877 288 V CB 1.882 33.720 31.823 0.025 0.000 0.996 288 V HN 0.793 nan 8.190 nan 0.000 0.425 289 S N 3.391 119.063 115.700 -0.047 0.000 2.532 289 S HA 0.787 5.236 4.470 -0.034 0.000 0.299 289 S C -1.038 173.626 174.600 0.107 0.000 1.105 289 S CA -0.421 57.761 58.200 -0.030 0.000 1.018 289 S CB 1.566 64.737 63.200 -0.049 0.000 1.021 289 S HN 0.481 nan 8.310 nan 0.000 0.483 290 V N 6.305 126.190 119.914 -0.048 0.000 2.448 290 V HA 0.500 4.600 4.120 -0.034 0.000 0.295 290 V C -0.237 175.910 176.094 0.088 0.000 1.025 290 V CA -0.686 61.625 62.300 0.018 0.000 0.859 290 V CB 1.575 33.392 31.823 -0.010 0.000 0.988 290 V HN 0.832 nan 8.190 nan 0.000 0.431 291 I N 4.789 125.381 120.570 0.037 0.000 2.352 291 I HA 0.226 4.375 4.170 -0.034 0.000 0.290 291 I C 0.699 176.840 176.117 0.040 0.000 1.036 291 I CA 0.132 61.444 61.300 0.020 0.000 1.336 291 I CB 1.518 39.444 38.000 -0.124 0.000 1.407 291 I HN 0.411 nan 8.210 nan 0.000 0.497 292 V N 5.169 125.141 119.914 0.096 0.000 3.359 292 V HA 0.169 4.268 4.120 -0.034 0.000 0.245 292 V C 1.255 177.406 176.094 0.094 0.000 1.247 292 V CA 0.220 62.580 62.300 0.101 0.000 1.145 292 V CB 0.347 32.253 31.823 0.139 0.000 0.906 292 V HN 0.847 nan 8.190 nan 0.000 0.464 293 G N 0.640 109.501 108.800 0.101 0.000 2.491 293 G HA2 0.364 4.303 3.960 -0.034 0.000 0.242 293 G HA3 0.364 4.303 3.960 -0.034 0.000 0.242 293 G C -0.490 174.457 174.900 0.079 0.000 1.266 293 G CA 0.029 45.197 45.100 0.112 0.000 0.844 293 G HN 0.078 nan 8.290 nan 0.000 0.571 294 V N 5.479 125.465 119.914 0.120 0.000 2.406 294 V HA 0.239 4.339 4.120 -0.034 0.000 0.272 294 V C -1.344 174.726 176.094 -0.041 0.000 1.043 294 V CA -1.141 61.192 62.300 0.056 0.000 0.915 294 V CB 1.342 33.246 31.823 0.135 0.000 0.988 294 V HN 0.685 nan 8.190 nan 0.000 0.466 295 P HA 0.326 nan 4.420 nan 0.000 0.274 295 P C -2.796 174.428 177.300 -0.126 0.000 1.237 295 P CA -1.849 61.199 63.100 -0.086 0.000 0.793 295 P CB 0.176 31.834 31.700 -0.069 0.000 0.977 296 P HA 0.110 nan 4.420 nan 0.000 0.271 296 P C -0.331 176.927 177.300 -0.070 0.000 1.216 296 P CA 0.173 63.208 63.100 -0.108 0.000 0.776 296 P CB 0.000 31.658 31.700 -0.070 0.000 0.881 297 D N 1.691 122.056 120.400 -0.059 0.000 2.533 297 D HA -0.007 4.613 4.640 -0.034 0.000 0.236 297 D C 0.088 176.372 176.300 -0.027 0.000 1.137 297 D CA 1.145 55.124 54.000 -0.035 0.000 0.867 297 D CB -0.056 40.730 40.800 -0.022 0.000 1.170 297 D HN 0.328 nan 8.370 nan 0.000 0.474 298 S N 0.613 116.299 115.700 -0.024 0.000 3.270 298 S HA -0.223 4.227 4.470 -0.034 0.000 0.293 298 S C -0.125 174.463 174.600 -0.020 0.000 1.278 298 S CA 0.462 58.651 58.200 -0.019 0.000 1.038 298 S CB -1.088 62.104 63.200 -0.013 0.000 1.218 298 S HN 0.672 nan 8.310 nan 0.000 0.659 299 Q N 1.327 121.111 119.800 -0.025 0.000 2.261 299 Q HA 0.407 4.726 4.340 -0.034 0.000 0.252 299 Q C 0.108 176.095 176.000 -0.022 0.000 0.915 299 Q CA 0.052 55.842 55.803 -0.021 0.000 0.915 299 Q CB 0.675 29.399 28.738 -0.023 0.000 1.204 299 Q HN 0.511 nan 8.270 nan 0.000 0.421 300 N N 2.064 120.756 118.700 -0.013 0.000 2.362 300 N HA 0.376 5.095 4.740 -0.034 0.000 0.298 300 N C -0.676 174.835 175.510 0.002 0.000 1.048 300 N CA -0.531 52.512 53.050 -0.011 0.000 0.858 300 N CB 1.247 39.730 38.487 -0.006 0.000 1.218 300 N HN 0.262 nan 8.380 nan 0.000 0.488 301 L N 0.088 121.317 121.223 0.011 0.000 2.387 301 L HA 0.703 5.023 4.340 -0.034 0.000 0.266 301 L C 0.194 177.093 176.870 0.048 0.000 1.059 301 L CA -0.673 54.189 54.840 0.037 0.000 0.801 301 L CB 1.006 43.107 42.059 0.070 0.000 1.223 301 L HN 0.403 nan 8.230 nan 0.000 0.456 302 S N 1.085 116.814 115.700 0.048 0.000 2.500 302 S HA 0.933 5.382 4.470 -0.034 0.000 0.301 302 S C -0.521 174.105 174.600 0.043 0.000 1.092 302 S CA -0.714 57.511 58.200 0.041 0.000 1.030 302 S CB 1.571 64.784 63.200 0.021 0.000 1.031 302 S HN 0.934 nan 8.310 nan 0.000 0.483 303 M N 0.267 119.891 119.600 0.040 0.000 2.578 303 M HA 0.596 5.055 4.480 -0.034 0.000 0.276 303 M C -1.436 174.856 176.300 -0.013 0.000 1.245 303 M CA -0.773 54.529 55.300 0.005 0.000 0.871 303 M CB 1.171 33.780 32.600 0.014 0.000 1.722 303 M HN 0.454 nan 8.290 nan 0.000 0.473 304 N N 1.457 120.127 118.700 -0.049 0.000 2.408 304 N HA 0.432 5.152 4.740 -0.034 0.000 0.257 304 N C -2.132 173.342 175.510 -0.060 0.000 1.064 304 N CA -1.857 51.164 53.050 -0.048 0.000 0.952 304 N CB 1.156 39.608 38.487 -0.058 0.000 1.093 304 N HN 0.501 nan 8.380 nan 0.000 0.490 305 P HA -0.085 nan 4.420 nan 0.000 0.223 305 P C 1.470 178.741 177.300 -0.049 0.000 1.144 305 P CA 0.744 63.828 63.100 -0.028 0.000 0.783 305 P CB 0.244 31.939 31.700 -0.008 0.000 0.771 306 M N -1.547 118.018 119.600 -0.057 0.000 2.374 306 M HA -0.056 4.403 4.480 -0.034 0.000 0.264 306 M C 1.437 177.682 176.300 -0.091 0.000 1.067 306 M CA 1.072 56.334 55.300 -0.064 0.000 1.103 306 M CB -1.276 31.289 32.600 -0.057 0.000 1.402 306 M HN -0.018 nan 8.290 nan 0.000 0.444 307 L N -0.431 120.719 121.223 -0.122 0.000 2.131 307 L HA -0.153 4.166 4.340 -0.034 0.000 0.210 307 L C 2.134 178.900 176.870 -0.174 0.000 1.092 307 L CA 1.545 56.281 54.840 -0.173 0.000 0.759 307 L CB -0.985 40.926 42.059 -0.248 0.000 0.903 307 L HN 0.278 nan 8.230 nan 0.000 0.435 308 L N -2.476 118.667 121.223 -0.134 0.000 2.253 308 L HA -0.073 4.246 4.340 -0.034 0.000 0.205 308 L C 2.222 179.052 176.870 -0.066 0.000 1.078 308 L CA 0.043 54.825 54.840 -0.097 0.000 0.805 308 L CB -0.353 41.680 42.059 -0.043 0.000 0.963 308 L HN 0.156 nan 8.230 nan 0.000 0.459 309 L N 0.316 121.506 121.223 -0.055 0.000 2.187 309 L HA -0.209 4.110 4.340 -0.034 0.000 0.213 309 L C 2.711 179.553 176.870 -0.047 0.000 1.100 309 L CA 1.962 56.778 54.840 -0.040 0.000 0.765 309 L CB -0.444 41.594 42.059 -0.034 0.000 0.904 309 L HN 0.352 nan 8.230 nan 0.000 0.437 310 S N -1.749 113.911 115.700 -0.067 0.000 2.447 310 S HA 0.148 4.597 4.470 -0.034 0.000 0.233 310 S C 1.588 176.148 174.600 -0.067 0.000 1.006 310 S CA 0.695 58.852 58.200 -0.070 0.000 0.957 310 S CB -0.075 63.069 63.200 -0.093 0.000 0.773 310 S HN 0.628 nan 8.310 nan 0.000 0.507 311 G N 0.395 109.154 108.800 -0.068 0.000 2.613 311 G HA2 -0.078 3.861 3.960 -0.034 0.000 0.199 311 G HA3 -0.078 3.861 3.960 -0.034 0.000 0.199 311 G C 0.116 174.978 174.900 -0.064 0.000 0.991 311 G CA -0.613 44.457 45.100 -0.051 0.000 0.756 311 G HN 0.432 nan 8.290 nan 0.000 0.515 312 R N 0.580 121.016 120.500 -0.107 0.000 2.827 312 R HA 0.493 4.813 4.340 -0.034 0.000 0.269 312 R C -0.346 175.914 176.300 -0.067 0.000 1.048 312 R CA 0.872 56.896 56.100 -0.127 0.000 1.173 312 R CB 0.282 30.463 30.300 -0.199 0.000 1.070 312 R HN 0.141 nan 8.270 nan 0.000 0.498 313 T N 0.796 115.323 114.554 -0.046 0.000 2.861 313 T HA 0.298 4.627 4.350 -0.034 0.000 0.287 313 T C -1.513 173.252 174.700 0.108 0.000 1.003 313 T CA -0.519 61.602 62.100 0.034 0.000 0.977 313 T CB 1.121 70.013 68.868 0.039 0.000 0.996 313 T HN 0.409 nan 8.240 nan 0.000 0.448 314 W N 5.016 126.281 121.300 -0.058 0.000 2.715 314 W HA 0.597 5.237 4.660 -0.033 0.000 0.331 314 W C -0.813 175.673 176.519 -0.055 0.000 1.031 314 W CA -1.580 55.726 57.345 -0.066 0.000 1.237 314 W CB 0.992 30.412 29.460 -0.066 0.000 1.378 314 W HN 0.739 nan 8.180 nan 0.000 0.454 315 K N 3.570 124.027 120.400 0.096 0.000 2.522 315 K HA 0.980 5.280 4.320 -0.034 0.000 0.275 315 K C -0.360 176.160 176.600 -0.133 0.000 1.006 315 K CA -1.202 55.049 56.287 -0.060 0.000 0.890 315 K CB 1.922 34.415 32.500 -0.011 0.000 1.475 315 K HN 0.469 nan 8.250 nan 0.000 0.441 316 G N -0.690 108.022 108.800 -0.147 0.000 2.725 316 G HA2 0.810 4.749 3.960 -0.034 0.000 0.288 316 G HA3 0.810 4.749 3.960 -0.034 0.000 0.288 316 G C -1.737 173.097 174.900 -0.110 0.000 1.399 316 G CA -0.727 44.288 45.100 -0.141 0.000 0.859 316 G HN 0.780 nan 8.290 nan 0.000 0.479 317 A N -0.187 122.580 122.820 -0.088 0.000 2.582 317 A HA 0.615 4.914 4.320 -0.034 0.000 0.297 317 A C -1.450 176.115 177.584 -0.031 0.000 1.059 317 A CA -0.517 51.474 52.037 -0.077 0.000 0.705 317 A CB 1.227 20.193 19.000 -0.057 0.000 1.279 317 A HN 0.632 nan 8.150 nan 0.000 0.404 318 I N 1.980 122.537 120.570 -0.023 0.000 2.353 318 I HA 0.396 4.545 4.170 -0.034 0.000 0.293 318 I C 0.610 176.887 176.117 0.266 0.000 0.992 318 I CA -0.024 61.344 61.300 0.114 0.000 1.268 318 I CB 0.766 38.802 38.000 0.059 0.000 1.387 318 I HN 0.941 nan 8.210 nan 0.000 0.478 319 F N 5.708 125.758 119.950 0.167 0.000 3.091 319 F HA -0.253 4.255 4.527 -0.032 0.000 0.288 319 F C 1.274 177.150 175.800 0.127 0.000 0.907 319 F CA 0.919 59.017 58.000 0.163 0.000 1.028 319 F CB -1.261 37.724 39.000 -0.024 0.000 1.022 319 F HN 0.880 nan 8.300 nan 0.000 0.665 320 G N 0.018 108.797 108.800 -0.034 0.000 2.258 320 G HA2 0.093 4.032 3.960 -0.034 0.000 0.274 320 G HA3 0.093 4.032 3.960 -0.034 0.000 0.274 320 G C 2.214 176.832 174.900 -0.470 0.000 1.021 320 G CA 1.194 46.136 45.100 -0.264 0.000 0.798 320 G HN 2.325 nan 8.290 nan 0.000 0.507 321 G N -2.156 106.515 108.800 -0.215 0.000 2.184 321 G HA2 -0.239 3.700 3.960 -0.034 0.000 0.264 321 G HA3 -0.239 3.700 3.960 -0.034 0.000 0.264 321 G C 0.396 175.212 174.900 -0.140 0.000 0.975 321 G CA 0.590 45.574 45.100 -0.193 0.000 0.642 321 G HN 1.219 nan 8.290 nan 0.000 0.536 322 F N 1.618 121.565 119.950 -0.006 0.000 2.456 322 F HA 0.434 4.940 4.527 -0.034 0.000 0.358 322 F C 1.246 177.142 175.800 0.159 0.000 1.095 322 F CA -0.310 57.711 58.000 0.035 0.000 1.216 322 F CB 0.787 39.741 39.000 -0.077 0.000 1.125 322 F HN -0.096 nan 8.300 nan 0.000 0.549 323 K N 2.671 123.262 120.400 0.318 0.000 2.363 323 K HA 0.083 4.383 4.320 -0.034 0.000 0.289 323 K C 1.195 177.931 176.600 0.226 0.000 1.063 323 K CA 0.086 56.500 56.287 0.211 0.000 0.967 323 K CB 0.695 33.283 32.500 0.146 0.000 0.987 323 K HN 0.842 nan 8.250 nan 0.000 0.473 324 S N 3.837 119.652 115.700 0.192 0.000 2.427 324 S HA -0.321 4.128 4.470 -0.034 0.000 0.231 324 S C 1.786 176.441 174.600 0.091 0.000 1.045 324 S CA 1.236 59.520 58.200 0.141 0.000 1.154 324 S CB -0.236 62.895 63.200 -0.115 0.000 1.093 324 S HN 0.634 nan 8.310 nan 0.000 0.422 325 K N 0.911 121.332 120.400 0.034 0.000 2.074 325 K HA -0.172 4.128 4.320 -0.034 0.000 0.209 325 K C 1.944 178.570 176.600 0.043 0.000 1.048 325 K CA 1.896 58.199 56.287 0.026 0.000 0.926 325 K CB -0.382 32.123 32.500 0.008 0.000 0.713 325 K HN 0.457 nan 8.250 nan 0.000 0.444 326 D N -0.507 119.929 120.400 0.060 0.000 2.117 326 D HA -0.076 4.544 4.640 -0.034 0.000 0.198 326 D C 1.932 178.268 176.300 0.060 0.000 0.982 326 D CA 1.174 55.211 54.000 0.062 0.000 0.828 326 D CB -0.105 40.741 40.800 0.076 0.000 0.967 326 D HN 0.070 nan 8.370 nan 0.000 0.464 327 S N -0.047 115.696 115.700 0.072 0.000 2.406 327 S HA -0.028 4.422 4.470 -0.034 0.000 0.224 327 S C 2.361 176.928 174.600 -0.055 0.000 1.030 327 S CA 0.148 58.344 58.200 -0.006 0.000 0.958 327 S CB -0.106 63.064 63.200 -0.050 0.000 0.811 327 S HN 0.041 nan 8.310 nan 0.000 0.489 328 V N 3.814 123.743 119.914 0.024 0.000 2.252 328 V HA -0.144 3.955 4.120 -0.034 0.000 0.249 328 V C -0.378 175.735 176.094 0.030 0.000 1.056 328 V CA 2.016 64.341 62.300 0.043 0.000 1.022 328 V CB -1.727 30.155 31.823 0.098 0.000 0.641 328 V HN 0.375 nan 8.190 nan 0.000 0.445 329 P HA -0.205 nan 4.420 nan 0.000 0.216 329 P C 1.446 178.767 177.300 0.034 0.000 1.150 329 P CA 1.769 64.888 63.100 0.032 0.000 0.837 329 P CB 0.041 31.758 31.700 0.028 0.000 0.786 330 K N 0.550 120.968 120.400 0.029 0.000 2.116 330 K HA -0.006 4.293 4.320 -0.034 0.000 0.203 330 K C 2.276 178.911 176.600 0.057 0.000 1.052 330 K CA 0.973 57.283 56.287 0.038 0.000 0.952 330 K CB -1.266 31.258 32.500 0.039 0.000 0.729 330 K HN 0.071 nan 8.250 nan 0.000 0.446 331 L N 0.095 121.340 121.223 0.036 0.000 2.093 331 L HA -0.129 4.190 4.340 -0.034 0.000 0.208 331 L C 2.207 179.198 176.870 0.202 0.000 1.085 331 L CA 0.781 55.683 54.840 0.103 0.000 0.755 331 L CB -0.440 41.596 42.059 -0.038 0.000 0.904 331 L HN -0.018 nan 8.230 nan 0.000 0.435 332 V N 0.189 120.172 119.914 0.115 0.000 2.295 332 V HA -0.304 3.795 4.120 -0.034 0.000 0.246 332 V C 2.814 178.968 176.094 0.099 0.000 1.049 332 V CA 1.836 64.207 62.300 0.119 0.000 1.024 332 V CB -0.981 30.887 31.823 0.075 0.000 0.648 332 V HN 0.481 nan 8.190 nan 0.000 0.447 333 A N 0.237 123.089 122.820 0.053 0.000 1.892 333 A HA -0.320 3.979 4.320 -0.034 0.000 0.218 333 A C 1.937 179.497 177.584 -0.039 0.000 1.188 333 A CA 2.402 54.443 52.037 0.006 0.000 0.631 333 A CB -0.882 18.125 19.000 0.012 0.000 0.822 333 A HN 0.548 nan 8.150 nan 0.000 0.447 334 D N -1.528 118.872 120.400 -0.001 0.000 2.221 334 D HA -0.131 4.489 4.640 -0.034 0.000 0.204 334 D C 1.465 177.510 176.300 -0.425 0.000 0.982 334 D CA 1.181 55.137 54.000 -0.075 0.000 0.857 334 D CB -0.308 40.602 40.800 0.185 0.000 0.934 334 D HN 0.498 nan 8.370 nan 0.000 0.475 335 F N 0.718 120.291 119.950 -0.629 0.000 2.128 335 F HA -0.089 4.418 4.527 -0.035 0.000 0.295 335 F C 2.014 177.535 175.800 -0.465 0.000 1.100 335 F CA 0.946 58.422 58.000 -0.873 0.000 1.260 335 F CB -0.178 38.502 39.000 -0.533 0.000 1.009 335 F HN -0.177 nan 8.300 nan 0.000 0.476 336 M N 0.441 119.823 119.600 -0.362 0.000 2.267 336 M HA -0.080 4.380 4.480 -0.034 0.000 0.263 336 M C 2.089 178.184 176.300 -0.341 0.000 1.063 336 M CA 1.409 56.495 55.300 -0.356 0.000 1.090 336 M CB -2.071 30.437 32.600 -0.153 0.000 1.392 336 M HN 0.298 nan 8.290 nan 0.000 0.422 337 A N -0.567 122.076 122.820 -0.295 0.000 2.302 337 A HA 0.071 4.371 4.320 -0.034 0.000 0.219 337 A C 1.287 178.709 177.584 -0.270 0.000 1.243 337 A CA 0.159 52.060 52.037 -0.227 0.000 0.856 337 A CB -0.522 18.392 19.000 -0.143 0.000 0.893 337 A HN 0.557 nan 8.150 nan 0.000 0.491 338 K N -0.850 119.300 120.400 -0.418 0.000 3.088 338 K HA -0.234 4.065 4.320 -0.034 0.000 0.273 338 K C 0.755 177.181 176.600 -0.290 0.000 1.111 338 K CA 1.457 57.505 56.287 -0.398 0.000 0.803 338 K CB -1.216 31.121 32.500 -0.272 0.000 1.226 338 K HN 0.619 nan 8.250 nan 0.000 0.485 339 K N -0.395 119.804 120.400 -0.334 0.000 2.362 339 K HA -0.056 4.243 4.320 -0.034 0.000 0.200 339 K C 0.484 177.101 176.600 0.027 0.000 1.046 339 K CA 1.443 57.654 56.287 -0.127 0.000 0.952 339 K CB -0.068 32.416 32.500 -0.027 0.000 0.753 339 K HN 0.369 nan 8.250 nan 0.000 0.466 340 F N -2.652 117.287 119.950 -0.018 0.000 2.741 340 F HA 0.631 5.136 4.527 -0.035 0.000 0.313 340 F C -1.692 174.119 175.800 0.018 0.000 1.153 340 F CA -1.894 56.100 58.000 -0.010 0.000 0.931 340 F CB 0.892 39.832 39.000 -0.101 0.000 1.335 340 F HN -0.330 nan 8.300 nan 0.000 0.460 341 A N 1.388 124.399 122.820 0.318 0.000 2.331 341 A HA 0.747 5.047 4.320 -0.034 0.000 0.320 341 A C -0.430 177.270 177.584 0.193 0.000 1.138 341 A CA -0.691 51.491 52.037 0.242 0.000 0.790 341 A CB 1.065 20.153 19.000 0.146 0.000 1.206 341 A HN 0.958 nan 8.150 nan 0.000 0.470 342 L N 0.949 122.263 121.223 0.152 0.000 2.463 342 L HA 0.040 4.360 4.340 -0.034 0.000 0.219 342 L C 1.265 178.156 176.870 0.035 0.000 1.088 342 L CA 0.468 55.290 54.840 -0.030 0.000 0.849 342 L CB -0.192 41.679 42.059 -0.312 0.000 1.012 342 L HN 0.760 nan 8.230 nan 0.000 0.468 343 D N 0.904 121.355 120.400 0.085 0.000 2.172 343 D HA -0.184 4.435 4.640 -0.034 0.000 0.196 343 D C -0.882 175.447 176.300 0.048 0.000 0.999 343 D CA 1.429 55.467 54.000 0.064 0.000 0.856 343 D CB -0.936 39.906 40.800 0.069 0.000 0.934 343 D HN 0.298 nan 8.370 nan 0.000 0.453 344 P HA 0.015 nan 4.420 nan 0.000 0.233 344 P C 1.017 178.350 177.300 0.055 0.000 1.167 344 P CA 0.659 63.792 63.100 0.055 0.000 0.770 344 P CB 0.149 31.890 31.700 0.069 0.000 0.837 345 L N -1.441 119.818 121.223 0.059 0.000 2.209 345 L HA 0.069 4.388 4.340 -0.034 0.000 0.207 345 L C 1.048 177.945 176.870 0.045 0.000 1.094 345 L CA 0.374 55.250 54.840 0.060 0.000 0.790 345 L CB -0.447 41.656 42.059 0.073 0.000 0.932 345 L HN -0.106 nan 8.230 nan 0.000 0.447 346 I N 0.952 121.541 120.570 0.032 0.000 2.329 346 I HA -0.012 4.137 4.170 -0.034 0.000 0.295 346 I C 1.410 177.532 176.117 0.009 0.000 1.109 346 I CA -0.053 61.261 61.300 0.024 0.000 1.297 346 I CB 0.966 38.974 38.000 0.014 0.000 1.433 346 I HN 0.141 nan 8.210 nan 0.000 0.509 347 T N 0.840 115.413 114.554 0.032 0.000 3.040 347 T HA 0.134 4.463 4.350 -0.034 0.000 0.252 347 T C 0.441 174.965 174.700 -0.292 0.000 1.064 347 T CA 0.442 62.503 62.100 -0.064 0.000 1.110 347 T CB -0.017 68.880 68.868 0.049 0.000 0.921 347 T HN 0.528 nan 8.240 nan 0.000 0.480 348 H N -0.539 118.520 119.070 -0.018 0.000 2.930 348 H HA 0.718 5.254 4.556 -0.035 0.000 0.371 348 H C -1.460 173.851 175.328 -0.029 0.000 1.169 348 H CA -0.813 55.221 56.048 -0.024 0.000 1.157 348 H CB 2.223 31.966 29.762 -0.032 0.000 1.789 348 H HN 0.036 nan 8.280 nan 0.000 0.547 349 V N 3.736 123.703 119.914 0.089 0.000 2.540 349 V HA 0.512 4.611 4.120 -0.034 0.000 0.302 349 V C -0.592 175.517 176.094 0.025 0.000 1.035 349 V CA -0.624 61.698 62.300 0.036 0.000 0.873 349 V CB 1.693 33.526 31.823 0.016 0.000 0.992 349 V HN 0.505 nan 8.190 nan 0.000 0.428 350 L N 5.448 126.665 121.223 -0.010 0.000 2.424 350 L HA 0.593 4.912 4.340 -0.034 0.000 0.258 350 L C -2.644 174.190 176.870 -0.061 0.000 0.995 350 L CA -1.842 52.979 54.840 -0.032 0.000 0.821 350 L CB 3.607 45.635 42.059 -0.052 0.000 1.383 350 L HN 0.406 nan 8.230 nan 0.000 0.410 351 P HA 0.008 nan 4.420 nan 0.000 0.275 351 P C 0.602 177.832 177.300 -0.117 0.000 1.228 351 P CA -0.251 62.810 63.100 -0.065 0.000 0.786 351 P CB 0.771 32.450 31.700 -0.035 0.000 0.927 352 F N 3.248 122.972 119.950 -0.376 0.000 2.115 352 F HA -0.264 4.244 4.527 -0.032 0.000 0.300 352 F C 1.675 177.284 175.800 -0.319 0.000 1.092 352 F CA 2.056 59.736 58.000 -0.534 0.000 1.245 352 F CB -0.832 37.627 39.000 -0.901 0.000 0.995 352 F HN 0.286 nan 8.300 nan 0.000 0.481 353 E N 0.194 120.160 120.200 -0.390 0.000 2.267 353 E HA -0.175 4.155 4.350 -0.034 0.000 0.197 353 E C 1.487 177.883 176.600 -0.340 0.000 0.998 353 E CA 1.282 57.431 56.400 -0.419 0.000 0.830 353 E CB -0.311 29.285 29.700 -0.173 0.000 0.751 353 E HN 0.413 nan 8.360 nan 0.000 0.491 354 K N 0.397 120.641 120.400 -0.260 0.000 2.520 354 K HA 0.171 4.470 4.320 -0.034 0.000 0.205 354 K C 1.437 177.923 176.600 -0.191 0.000 1.035 354 K CA -0.167 56.011 56.287 -0.183 0.000 1.188 354 K CB 0.032 32.463 32.500 -0.116 0.000 0.894 354 K HN 0.181 nan 8.250 nan 0.000 0.497 355 I N 1.288 121.676 120.570 -0.304 0.000 2.145 355 I HA -0.436 3.713 4.170 -0.034 0.000 0.244 355 I C 1.545 177.646 176.117 -0.027 0.000 1.075 355 I CA 1.646 62.785 61.300 -0.267 0.000 1.332 355 I CB 0.050 37.722 38.000 -0.545 0.000 1.033 355 I HN 0.349 nan 8.210 nan 0.000 0.410 356 N N 0.702 119.382 118.700 -0.034 0.000 2.149 356 N HA -0.233 4.487 4.740 -0.034 0.000 0.188 356 N C 1.691 177.243 175.510 0.070 0.000 1.019 356 N CA 1.670 54.757 53.050 0.062 0.000 0.857 356 N CB -0.286 38.206 38.487 0.008 0.000 0.997 356 N HN 0.509 nan 8.380 nan 0.000 0.426 357 E N 0.087 120.287 120.200 -0.000 0.000 2.106 357 E HA -0.029 4.300 4.350 -0.034 0.000 0.192 357 E C 2.060 178.643 176.600 -0.028 0.000 0.984 357 E CA 0.964 57.352 56.400 -0.020 0.000 0.806 357 E CB -0.617 29.053 29.700 -0.049 0.000 0.750 357 E HN 0.389 nan 8.360 nan 0.000 0.458 358 G N -0.622 108.158 108.800 -0.033 0.000 2.448 358 G HA2 -0.229 3.711 3.960 -0.034 0.000 0.219 358 G HA3 -0.229 3.711 3.960 -0.034 0.000 0.219 358 G C 1.130 175.976 174.900 -0.090 0.000 1.127 358 G CA 0.352 45.394 45.100 -0.096 0.000 0.766 358 G HN 0.173 nan 8.290 nan 0.000 0.552 359 F N 0.858 120.768 119.950 -0.067 0.000 2.416 359 F HA 0.145 4.651 4.527 -0.035 0.000 0.296 359 F C 2.181 177.971 175.800 -0.016 0.000 1.099 359 F CA 0.671 58.667 58.000 -0.006 0.000 1.427 359 F CB 0.274 39.325 39.000 0.084 0.000 1.079 359 F HN 0.035 nan 8.300 nan 0.000 0.536 360 D N 0.149 120.625 120.400 0.127 0.000 2.149 360 D HA -0.081 4.539 4.640 -0.034 0.000 0.201 360 D C 2.444 178.738 176.300 -0.011 0.000 0.972 360 D CA 0.945 54.976 54.000 0.051 0.000 0.835 360 D CB -0.310 40.504 40.800 0.025 0.000 0.966 360 D HN 0.235 nan 8.370 nan 0.000 0.476 361 L N 0.221 121.402 121.223 -0.071 0.000 2.046 361 L HA -0.167 4.152 4.340 -0.034 0.000 0.208 361 L C 2.415 179.226 176.870 -0.098 0.000 1.077 361 L CA 0.536 55.292 54.840 -0.140 0.000 0.747 361 L CB -0.345 41.530 42.059 -0.306 0.000 0.896 361 L HN 0.072 nan 8.230 nan 0.000 0.432 362 L N 0.039 121.207 121.223 -0.092 0.000 1.994 362 L HA -0.194 4.125 4.340 -0.034 0.000 0.208 362 L C 2.731 179.593 176.870 -0.013 0.000 1.071 362 L CA 1.746 56.546 54.840 -0.067 0.000 0.745 362 L CB -0.418 41.571 42.059 -0.117 0.000 0.892 362 L HN 0.064 nan 8.230 nan 0.000 0.431 363 R N -0.654 119.859 120.500 0.020 0.000 2.152 363 R HA -0.106 4.213 4.340 -0.034 0.000 0.232 363 R C 2.259 178.573 176.300 0.024 0.000 1.117 363 R CA 1.382 57.507 56.100 0.042 0.000 0.981 363 R CB -0.513 29.829 30.300 0.069 0.000 0.870 363 R HN 0.646 nan 8.270 nan 0.000 0.451 364 S N -1.019 114.684 115.700 0.006 0.000 2.496 364 S HA 0.084 4.534 4.470 -0.034 0.000 0.224 364 S C 1.508 176.107 174.600 -0.002 0.000 0.996 364 S CA 0.441 58.641 58.200 -0.000 0.000 0.927 364 S CB 0.497 63.690 63.200 -0.012 0.000 0.774 364 S HN 0.493 nan 8.310 nan 0.000 0.524 365 G N 1.120 109.918 108.800 -0.003 0.000 2.132 365 G HA2 -0.246 3.693 3.960 -0.034 0.000 0.234 365 G HA3 -0.246 3.693 3.960 -0.034 0.000 0.234 365 G C 0.389 175.291 174.900 0.003 0.000 0.989 365 G CA 0.350 45.451 45.100 0.002 0.000 0.676 365 G HN 0.573 nan 8.290 nan 0.000 0.522 366 E N -0.126 120.070 120.200 -0.007 0.000 2.442 366 E HA 0.207 4.536 4.350 -0.034 0.000 0.195 366 E C 1.340 177.982 176.600 0.069 0.000 1.030 366 E CA 0.796 57.206 56.400 0.017 0.000 0.869 366 E CB 0.241 29.937 29.700 -0.007 0.000 0.857 366 E HN 0.706 nan 8.360 nan 0.000 0.505 367 S N -1.208 114.506 115.700 0.023 0.000 2.667 367 S HA 0.480 4.929 4.470 -0.034 0.000 0.292 367 S C 0.381 175.015 174.600 0.056 0.000 1.126 367 S CA -0.852 57.401 58.200 0.089 0.000 0.881 367 S CB 1.587 64.772 63.200 -0.025 0.000 1.132 367 S HN -0.033 nan 8.310 nan 0.000 0.492 368 I N -0.131 120.486 120.570 0.079 0.000 4.056 368 I HA 0.365 4.515 4.170 -0.034 0.000 0.232 368 I C 0.451 176.587 176.117 0.031 0.000 1.031 368 I CA -0.261 61.070 61.300 0.051 0.000 1.571 368 I CB 0.149 38.185 38.000 0.060 0.000 1.470 368 I HN 0.370 nan 8.210 nan 0.000 0.463 369 R N 1.184 121.711 120.500 0.044 0.000 2.494 369 R HA 0.481 4.800 4.340 -0.034 0.000 0.305 369 R C -1.220 175.100 176.300 0.033 0.000 0.959 369 R CA -0.363 55.748 56.100 0.017 0.000 0.864 369 R CB 1.585 31.898 30.300 0.022 0.000 1.159 369 R HN 0.115 nan 8.270 nan 0.000 0.446 370 T N 4.028 118.572 114.554 -0.016 0.000 2.797 370 T HA 0.494 4.824 4.350 -0.034 0.000 0.279 370 T C 0.224 174.904 174.700 -0.033 0.000 0.991 370 T CA -0.489 61.606 62.100 -0.009 0.000 0.979 370 T CB 1.084 69.901 68.868 -0.086 0.000 0.943 370 T HN 0.189 nan 8.240 nan 0.000 0.444 371 I N 3.838 124.404 120.570 -0.008 0.000 2.377 371 I HA 0.365 4.514 4.170 -0.034 0.000 0.293 371 I C -0.582 175.516 176.117 -0.030 0.000 0.987 371 I CA -0.962 60.333 61.300 -0.009 0.000 1.185 371 I CB 1.491 39.497 38.000 0.009 0.000 1.341 371 I HN 0.370 nan 8.210 nan 0.000 0.455 372 L N 6.212 127.405 121.223 -0.050 0.000 2.272 372 L HA 0.393 4.712 4.340 -0.034 0.000 0.289 372 L C 0.520 177.309 176.870 -0.136 0.000 1.032 372 L CA -0.230 54.536 54.840 -0.123 0.000 0.810 372 L CB 1.269 43.216 42.059 -0.186 0.000 1.205 372 L HN 0.658 nan 8.230 nan 0.000 0.422 373 T N 0.485 114.969 114.554 -0.117 0.000 2.829 373 T HA 0.694 5.023 4.350 -0.034 0.000 0.282 373 T C 0.084 174.732 174.700 -0.088 0.000 0.990 373 T CA -0.534 61.547 62.100 -0.031 0.000 1.028 373 T CB 0.865 69.746 68.868 0.022 0.000 0.951 373 T HN 0.067 nan 8.240 nan 0.000 0.460 374 F N 0.000 119.946 119.950 -0.007 0.000 2.286 374 F HA 0.000 4.510 4.527 -0.029 0.000 0.279 374 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 374 F CB 0.000 38.909 39.000 -0.151 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574