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 2f4l_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXKVVPAQRC VYSFSANXAP VEEVYPGEQV VFETLDALXX XXXXXXXXXV DATA SEQUENCE NPATGPVFVN GVKPGDTLKV RIKRIELPRR GXIVTGKGFG VLGDEVEGFH DATA SEQUENCE TKELEIEKWA VLFDGVRIPI HPXVGVIGVA PQEGEYPTGT AHRHGGNXDT DATA SEQUENCE KEITENVTVH LPVFQEGALL ALGDVHATXG DGEVCVSACE VPAKVVVEID DATA SEQUENCE VSKEEIKWPV VETNDAYYII VSLPDIEEAL KEVTRETVWF IQRRKTIPFT DATA SEQUENCE DAYXLASLSV DVGISQLVNP AKTAKARIPK YIFT 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.326 175.328 -0.003 0.000 0.993 0 H CA 0.000 56.051 56.048 0.005 0.000 1.023 0 H CB 0.000 29.767 29.762 0.008 0.000 1.292 3 V N 3.048 122.897 119.914 -0.108 0.000 2.443 3 V HA 0.336 4.456 4.120 0.001 0.000 0.293 3 V C -0.512 175.494 176.094 -0.146 0.000 1.021 3 V CA -0.915 61.312 62.300 -0.122 0.000 0.848 3 V CB 1.797 33.578 31.823 -0.069 0.000 0.998 3 V HN 0.486 nan 8.190 nan 0.000 0.424 4 V N 8.321 128.100 119.914 -0.225 0.000 2.385 4 V HA 0.325 4.446 4.120 0.001 0.000 0.269 4 V C -1.799 174.243 176.094 -0.087 0.000 1.043 4 V CA -1.500 60.689 62.300 -0.186 0.000 0.906 4 V CB 1.302 32.942 31.823 -0.305 0.000 0.995 4 V HN 0.701 nan 8.190 nan 0.000 0.467 5 P HA 0.205 nan 4.420 nan 0.000 0.274 5 P C 0.475 177.775 177.300 -0.000 0.000 1.246 5 P CA -0.342 62.747 63.100 -0.019 0.000 0.795 5 P CB 1.368 33.057 31.700 -0.019 0.000 1.006 6 A N 1.379 124.206 122.820 0.012 0.000 2.067 6 A HA -0.170 4.151 4.320 0.001 0.000 0.219 6 A C 2.026 179.614 177.584 0.006 0.000 1.158 6 A CA 1.338 53.386 52.037 0.019 0.000 0.661 6 A CB -0.970 18.045 19.000 0.024 0.000 0.801 6 A HN 0.464 nan 8.150 nan 0.000 0.452 7 Q N -0.149 119.654 119.800 0.005 0.000 2.291 7 Q HA 0.010 4.350 4.340 0.001 0.000 0.205 7 Q C 0.467 176.464 176.000 -0.005 0.000 0.970 7 Q CA 0.849 56.656 55.803 0.007 0.000 0.876 7 Q CB -0.074 28.669 28.738 0.008 0.000 0.935 7 Q HN 0.562 nan 8.270 nan 0.000 0.455 8 R N 0.186 120.677 120.500 -0.014 0.000 2.233 8 R HA 0.412 4.753 4.340 0.001 0.000 0.334 8 R C -0.938 175.337 176.300 -0.042 0.000 1.037 8 R CA -0.261 55.825 56.100 -0.024 0.000 0.920 8 R CB 0.404 30.693 30.300 -0.019 0.000 1.137 8 R HN 0.253 nan 8.270 nan 0.000 0.492 9 C N -0.490 118.754 119.300 -0.093 0.000 3.314 9 C HA 0.826 5.286 4.460 0.001 0.000 0.344 9 C C -0.466 174.349 174.990 -0.292 0.000 1.461 9 C CA -1.025 57.883 59.018 -0.183 0.000 1.249 9 C CB 0.992 28.589 27.740 -0.238 0.000 1.632 9 C HN 0.568 nan 8.230 nan 0.000 0.452 10 V N -1.717 117.943 119.914 -0.424 0.000 3.040 10 V HA 0.701 4.821 4.120 0.001 0.000 0.312 10 V C -0.934 174.764 176.094 -0.660 0.000 1.115 10 V CA -0.634 61.403 62.300 -0.438 0.000 0.998 10 V CB 1.762 33.396 31.823 -0.314 0.000 1.042 10 V HN 0.985 nan 8.190 nan 0.000 0.433 11 Y N 0.698 120.940 120.300 -0.096 0.000 2.531 11 Y HA 0.642 5.192 4.550 0.001 0.000 0.249 11 Y C 0.952 176.822 175.900 -0.050 0.000 1.168 11 Y CA -0.170 57.895 58.100 -0.059 0.000 1.226 11 Y CB 0.839 39.288 38.460 -0.018 0.000 1.177 11 Y HN 0.712 nan 8.280 nan 0.000 0.527 12 S N -0.530 115.149 115.700 -0.034 0.000 2.533 12 S HA 0.441 4.912 4.470 0.001 0.000 0.271 12 S C -1.330 173.181 174.600 -0.149 0.000 1.143 12 S CA -0.731 57.474 58.200 0.008 0.000 0.891 12 S CB 0.787 64.026 63.200 0.066 0.000 1.105 12 S HN 0.014 nan 8.310 nan 0.000 0.468 13 F N 2.391 122.389 119.950 0.079 0.000 2.404 13 F HA 0.415 4.943 4.527 0.001 0.000 0.359 13 F C 0.983 176.775 175.800 -0.013 0.000 1.134 13 F CA -0.049 57.963 58.000 0.020 0.000 1.160 13 F CB 0.712 39.693 39.000 -0.032 0.000 1.186 13 F HN 0.303 nan 8.300 nan 0.000 0.526 14 S N 1.332 117.098 115.700 0.109 0.000 2.621 14 S HA 0.578 5.048 4.470 0.001 0.000 0.302 14 S C 0.959 175.596 174.600 0.062 0.000 1.093 14 S CA -0.441 57.796 58.200 0.060 0.000 1.017 14 S CB 1.856 65.075 63.200 0.031 0.000 1.077 14 S HN 0.692 nan 8.310 nan 0.000 0.517 15 A N 1.674 124.515 122.820 0.036 0.000 2.015 15 A HA 0.018 4.338 4.320 0.001 0.000 0.219 15 A C 0.831 178.448 177.584 0.056 0.000 1.163 15 A CA 1.294 53.358 52.037 0.045 0.000 0.646 15 A CB -0.358 18.655 19.000 0.022 0.000 0.806 15 A HN 0.639 nan 8.150 nan 0.000 0.448 19 P HA 0.402 nan 4.420 nan 0.000 0.272 19 P C 0.739 178.055 177.300 0.027 0.000 1.230 19 P CA 0.123 63.273 63.100 0.082 0.000 0.788 19 P CB 0.791 32.574 31.700 0.138 0.000 0.949 20 V N -3.106 116.824 119.914 0.026 0.000 3.380 20 V HA 0.467 4.587 4.120 0.001 0.000 0.307 20 V C 0.153 176.234 176.094 -0.021 0.000 1.434 20 V CA 0.099 62.396 62.300 -0.005 0.000 1.075 20 V CB -0.551 31.267 31.823 -0.008 0.000 0.954 20 V HN 0.551 nan 8.190 nan 0.000 0.444 21 E N 1.036 121.231 120.200 -0.009 0.000 2.392 21 E HA 0.451 4.802 4.350 0.001 0.000 0.281 21 E C -1.373 175.231 176.600 0.007 0.000 1.088 21 E CA -0.210 56.172 56.400 -0.030 0.000 0.850 21 E CB 1.545 31.205 29.700 -0.066 0.000 1.267 21 E HN 0.668 nan 8.360 nan 0.000 0.438 22 E N 1.377 121.564 120.200 -0.022 0.000 2.367 22 E HA 0.789 5.140 4.350 0.001 0.000 0.273 22 E C -1.213 175.346 176.600 -0.070 0.000 0.903 22 E CA -1.034 55.373 56.400 0.012 0.000 0.764 22 E CB 2.228 31.914 29.700 -0.022 0.000 1.252 22 E HN 0.204 nan 8.360 nan 0.000 0.446 23 V N 1.629 121.499 119.914 -0.073 0.000 3.049 23 V HA 0.354 4.474 4.120 0.001 0.000 0.309 23 V C -1.439 174.554 176.094 -0.167 0.000 1.148 23 V CA -0.896 61.342 62.300 -0.103 0.000 0.990 23 V CB 1.796 33.609 31.823 -0.017 0.000 1.039 23 V HN 0.667 nan 8.190 nan 0.000 0.430 24 Y N 2.123 122.451 120.300 0.046 0.000 2.376 24 Y HA 0.517 5.067 4.550 0.000 0.000 0.325 24 Y C -2.123 173.789 175.900 0.020 0.000 1.199 24 Y CA -2.544 55.578 58.100 0.036 0.000 1.206 24 Y CB 0.925 39.403 38.460 0.030 0.000 1.229 24 Y HN 0.391 nan 8.280 nan 0.000 0.480 25 P HA 0.120 nan 4.420 nan 0.000 0.265 25 P C 0.607 177.963 177.300 0.093 0.000 1.193 25 P CA 1.581 64.743 63.100 0.102 0.000 0.765 25 P CB 0.519 32.262 31.700 0.072 0.000 0.823 26 G N 1.480 110.317 108.800 0.062 0.000 2.232 26 G HA2 -0.192 3.769 3.960 0.001 0.000 0.226 26 G HA3 -0.192 3.769 3.960 0.001 0.000 0.226 26 G C 0.015 174.947 174.900 0.054 0.000 0.996 26 G CA -0.375 44.754 45.100 0.049 0.000 0.626 26 G HN 0.545 nan 8.290 nan 0.000 0.509 27 E N 0.827 121.070 120.200 0.072 0.000 2.313 27 E HA 0.456 4.806 4.350 0.001 0.000 0.272 27 E C 0.059 176.687 176.600 0.046 0.000 1.038 27 E CA -0.342 56.096 56.400 0.064 0.000 0.863 27 E CB 0.767 30.515 29.700 0.080 0.000 1.060 27 E HN 0.422 nan 8.360 nan 0.000 0.402 28 Q N 1.313 121.133 119.800 0.034 0.000 2.243 28 Q HA 0.394 4.734 4.340 0.001 0.000 0.252 28 Q C -0.856 175.148 176.000 0.006 0.000 0.909 28 Q CA -0.484 55.336 55.803 0.028 0.000 0.922 28 Q CB 1.855 30.607 28.738 0.023 0.000 1.215 28 Q HN 0.230 nan 8.270 nan 0.000 0.427 29 V N 2.294 122.211 119.914 0.005 0.000 2.823 29 V HA 0.426 4.546 4.120 0.001 0.000 0.312 29 V C -0.433 175.623 176.094 -0.062 0.000 1.072 29 V CA -0.868 61.383 62.300 -0.081 0.000 0.937 29 V CB 2.219 33.945 31.823 -0.162 0.000 1.013 29 V HN 0.488 nan 8.190 nan 0.000 0.430 30 V N 3.729 123.561 119.914 -0.135 0.000 2.398 30 V HA 0.481 4.601 4.120 0.001 0.000 0.286 30 V C -0.786 175.204 176.094 -0.174 0.000 1.026 30 V CA -0.373 61.892 62.300 -0.059 0.000 0.868 30 V CB 1.236 33.037 31.823 -0.037 0.000 0.982 30 V HN 0.654 nan 8.190 nan 0.000 0.443 31 F N 2.629 122.575 119.950 -0.005 0.000 2.361 31 F HA 0.409 4.936 4.527 0.001 0.000 0.364 31 F C 0.852 176.646 175.800 -0.011 0.000 1.120 31 F CA -0.471 57.524 58.000 -0.008 0.000 1.102 31 F CB 1.017 40.014 39.000 -0.006 0.000 1.183 31 F HN 0.486 nan 8.300 nan 0.000 0.476 32 E N 2.325 122.596 120.200 0.118 0.000 2.152 32 E HA 0.251 4.602 4.350 0.001 0.000 0.285 32 E C -0.147 176.506 176.600 0.087 0.000 1.043 32 E CA -0.436 56.010 56.400 0.076 0.000 0.839 32 E CB 0.922 30.641 29.700 0.032 0.000 1.069 32 E HN 0.559 nan 8.360 nan 0.000 0.399 33 T N 0.771 115.367 114.554 0.070 0.000 2.895 33 T HA 0.507 4.857 4.350 0.001 0.000 0.283 33 T C 0.160 174.880 174.700 0.035 0.000 1.014 33 T CA -0.878 61.252 62.100 0.051 0.000 1.037 33 T CB 0.960 69.847 68.868 0.031 0.000 1.006 33 T HN 0.222 nan 8.240 nan 0.000 0.468 34 L N 2.230 123.472 121.223 0.031 0.000 2.439 34 L HA 0.406 4.746 4.340 0.001 0.000 0.259 34 L C 0.657 177.551 176.870 0.040 0.000 1.129 34 L CA -1.012 53.850 54.840 0.036 0.000 0.803 34 L CB 0.696 42.781 42.059 0.044 0.000 1.161 34 L HN 0.865 nan 8.230 nan 0.000 0.462 35 D N 0.504 120.933 120.400 0.049 0.000 2.360 35 D HA 0.098 4.738 4.640 0.001 0.000 0.242 35 D C 0.696 177.040 176.300 0.073 0.000 1.184 35 D CA -0.146 53.890 54.000 0.060 0.000 0.930 35 D CB 1.125 41.962 40.800 0.061 0.000 1.161 35 D HN 0.539 nan 8.370 nan 0.000 0.447 36 A N 0.735 123.608 122.820 0.088 0.000 2.070 36 A HA 0.071 4.391 4.320 0.001 0.000 0.220 36 A C 1.069 178.709 177.584 0.094 0.000 1.159 36 A CA 0.778 52.874 52.037 0.099 0.000 0.656 36 A CB -0.695 18.377 19.000 0.121 0.000 0.800 36 A HN 0.562 nan 8.150 nan 0.000 0.453 50 N N 5.531 124.421 118.700 0.318 0.000 2.725 50 N HA 0.406 5.146 4.740 0.001 0.000 0.248 50 N C -2.970 172.635 175.510 0.159 0.000 1.402 50 N CA -1.269 51.906 53.050 0.208 0.000 0.766 50 N CB 2.683 41.271 38.487 0.168 0.000 1.223 50 N HN 0.397 nan 8.380 nan 0.000 0.515 51 P HA 0.342 nan 4.420 nan 0.000 0.284 51 P C -1.119 176.102 177.300 -0.132 0.000 1.253 51 P CA -0.480 62.532 63.100 -0.148 0.000 0.800 51 P CB 1.489 33.119 31.700 -0.115 0.000 0.961 52 A N 2.761 125.444 122.820 -0.228 0.000 2.304 52 A HA 0.522 4.842 4.320 0.001 0.000 0.314 52 A C 0.202 177.707 177.584 -0.131 0.000 1.187 52 A CA -0.471 51.473 52.037 -0.155 0.000 0.810 52 A CB 0.212 19.094 19.000 -0.197 0.000 1.183 52 A HN 0.444 nan 8.150 nan 0.000 0.487 53 T N 1.949 116.495 114.554 -0.013 0.000 2.916 53 T HA 0.526 4.876 4.350 0.001 0.000 0.303 53 T C 0.906 175.734 174.700 0.214 0.000 1.025 53 T CA 1.318 63.482 62.100 0.107 0.000 1.142 53 T CB 0.586 69.607 68.868 0.254 0.000 0.947 53 T HN 2.054 nan 8.240 nan 0.000 0.544 54 G N 4.192 113.082 108.800 0.150 0.000 2.306 54 G HA2 0.088 4.049 3.960 0.001 0.000 0.262 54 G HA3 0.088 4.049 3.960 0.001 0.000 0.262 54 G C -3.281 171.646 174.900 0.045 0.000 1.263 54 G CA -1.103 44.099 45.100 0.169 0.000 1.088 54 G HN 0.641 nan 8.290 nan 0.000 0.489 55 P HA 0.566 nan 4.420 nan 0.000 0.281 55 P C -0.334 177.057 177.300 0.152 0.000 1.249 55 P CA -0.400 62.778 63.100 0.129 0.000 0.810 55 P CB 1.710 33.477 31.700 0.112 0.000 1.008 56 V N 3.466 123.501 119.914 0.201 0.000 2.439 56 V HA 0.253 4.373 4.120 0.001 0.000 0.282 56 V C 0.020 176.215 176.094 0.168 0.000 1.039 56 V CA -0.447 61.950 62.300 0.162 0.000 0.913 56 V CB 0.560 32.485 31.823 0.169 0.000 0.983 56 V HN 0.433 nan 8.190 nan 0.000 0.460 57 F N 5.607 125.564 119.950 0.011 0.000 2.404 57 F HA 0.535 5.063 4.527 0.000 0.000 0.358 57 F C 0.008 175.792 175.800 -0.028 0.000 1.120 57 F CA -0.394 57.605 58.000 -0.002 0.000 1.144 57 F CB 1.090 40.076 39.000 -0.023 0.000 1.133 57 F HN 0.258 nan 8.300 nan 0.000 0.495 58 V N 6.788 126.521 119.914 -0.303 0.000 2.334 58 V HA 0.168 4.288 4.120 0.001 0.000 0.267 58 V C 0.170 176.087 176.094 -0.295 0.000 1.040 58 V CA -1.056 61.133 62.300 -0.186 0.000 0.866 58 V CB 0.392 32.140 31.823 -0.124 0.000 1.019 58 V HN 0.651 nan 8.190 nan 0.000 0.468 59 N N 3.605 122.283 118.700 -0.037 0.000 2.412 59 N HA 0.109 4.849 4.740 0.001 0.000 0.254 59 N C 1.345 176.899 175.510 0.074 0.000 1.232 59 N CA 1.453 54.568 53.050 0.108 0.000 0.880 59 N CB 1.132 39.688 38.487 0.114 0.000 1.076 59 N HN 1.108 nan 8.380 nan 0.000 0.458 60 G N 0.276 109.120 108.800 0.073 0.000 2.159 60 G HA2 -0.250 3.710 3.960 0.001 0.000 0.256 60 G HA3 -0.250 3.710 3.960 0.001 0.000 0.256 60 G C -0.164 174.726 174.900 -0.016 0.000 0.977 60 G CA 0.070 45.201 45.100 0.052 0.000 0.652 60 G HN 0.480 nan 8.290 nan 0.000 0.531 61 V N 1.935 121.794 119.914 -0.093 0.000 2.370 61 V HA 0.591 4.711 4.120 0.001 0.000 0.283 61 V C 0.143 176.166 176.094 -0.118 0.000 1.023 61 V CA -0.753 61.479 62.300 -0.113 0.000 0.857 61 V CB 1.633 33.366 31.823 -0.150 0.000 0.985 61 V HN 0.218 nan 8.190 nan 0.000 0.443 62 K N 4.983 125.336 120.400 -0.078 0.000 2.238 62 K HA 0.580 4.900 4.320 0.001 0.000 0.239 62 K C -2.785 173.771 176.600 -0.073 0.000 0.987 62 K CA -2.514 53.739 56.287 -0.057 0.000 0.857 62 K CB 1.556 34.039 32.500 -0.030 0.000 1.154 62 K HN 0.224 nan 8.250 nan 0.000 0.439 63 P HA 0.030 nan 4.420 nan 0.000 0.264 63 P C 0.582 177.824 177.300 -0.097 0.000 1.193 63 P CA 0.888 63.944 63.100 -0.073 0.000 0.763 63 P CB 0.314 32.009 31.700 -0.007 0.000 0.810 64 G N 1.666 110.365 108.800 -0.169 0.000 2.213 64 G HA2 -0.161 3.800 3.960 0.001 0.000 0.226 64 G HA3 -0.161 3.800 3.960 0.001 0.000 0.226 64 G C 0.045 174.859 174.900 -0.144 0.000 0.992 64 G CA -0.296 44.713 45.100 -0.151 0.000 0.632 64 G HN 0.487 nan 8.290 nan 0.000 0.511 65 D N 0.494 120.810 120.400 -0.139 0.000 2.451 65 D HA 0.624 5.265 4.640 0.001 0.000 0.259 65 D C 0.261 176.485 176.300 -0.126 0.000 1.201 65 D CA 0.388 54.323 54.000 -0.109 0.000 1.028 65 D CB 0.781 41.530 40.800 -0.086 0.000 1.095 65 D HN 0.055 nan 8.370 nan 0.000 0.539 66 T N 0.808 115.315 114.554 -0.078 0.000 2.792 66 T HA 0.382 4.733 4.350 0.001 0.000 0.280 66 T C -0.342 174.327 174.700 -0.052 0.000 0.990 66 T CA -0.580 61.489 62.100 -0.053 0.000 0.960 66 T CB 1.034 69.915 68.868 0.022 0.000 0.939 66 T HN 0.081 nan 8.240 nan 0.000 0.439 67 L N 3.905 125.090 121.223 -0.064 0.000 2.305 67 L HA 0.460 4.800 4.340 0.001 0.000 0.281 67 L C -0.238 176.571 176.870 -0.101 0.000 1.085 67 L CA 0.079 54.878 54.840 -0.068 0.000 0.813 67 L CB 0.310 42.335 42.059 -0.056 0.000 1.157 67 L HN 0.459 nan 8.230 nan 0.000 0.436 68 K N 4.910 125.230 120.400 -0.133 0.000 2.307 68 K HA 0.506 4.826 4.320 0.001 0.000 0.263 68 K C -1.388 175.133 176.600 -0.132 0.000 0.973 68 K CA -0.725 55.418 56.287 -0.241 0.000 0.846 68 K CB 1.909 34.238 32.500 -0.285 0.000 1.100 68 K HN 0.379 nan 8.250 nan 0.000 0.438 69 V N 3.836 123.680 119.914 -0.116 0.000 2.284 69 V HA 0.266 4.387 4.120 0.001 0.000 0.274 69 V C 0.042 176.114 176.094 -0.036 0.000 1.023 69 V CA -0.873 61.400 62.300 -0.046 0.000 0.808 69 V CB 0.741 32.545 31.823 -0.030 0.000 1.035 69 V HN 0.643 nan 8.190 nan 0.000 0.445 70 R N 4.804 125.293 120.500 -0.019 0.000 2.267 70 R HA 0.446 4.786 4.340 0.001 0.000 0.319 70 R C -0.463 175.844 176.300 0.012 0.000 1.067 70 R CA -0.285 55.814 56.100 -0.002 0.000 0.936 70 R CB 0.500 30.803 30.300 0.006 0.000 1.006 70 R HN 0.681 nan 8.270 nan 0.000 0.452 71 I N 6.651 127.225 120.570 0.007 0.000 2.291 71 I HA 0.048 4.218 4.170 0.001 0.000 0.292 71 I C 0.970 177.092 176.117 0.010 0.000 1.064 71 I CA -0.333 60.971 61.300 0.007 0.000 1.269 71 I CB 1.261 39.255 38.000 -0.010 0.000 1.418 71 I HN 0.650 nan 8.210 nan 0.000 0.485 72 K N 5.677 126.088 120.400 0.019 0.000 2.029 72 K HA 0.165 4.485 4.320 0.001 0.000 0.205 72 K C 0.615 177.220 176.600 0.008 0.000 1.042 72 K CA 1.016 57.313 56.287 0.016 0.000 0.949 72 K CB 0.177 32.690 32.500 0.022 0.000 0.740 72 K HN 0.518 nan 8.250 nan 0.000 0.442 73 R N -0.080 120.426 120.500 0.010 0.000 2.673 73 R HA 0.485 4.826 4.340 0.001 0.000 0.281 73 R C -0.864 175.435 176.300 -0.002 0.000 0.991 73 R CA -0.430 55.670 56.100 -0.000 0.000 0.896 73 R CB 2.023 32.325 30.300 0.002 0.000 1.201 73 R HN -0.022 nan 8.270 nan 0.000 0.457 74 I N 2.325 122.883 120.570 -0.020 0.000 2.411 74 I HA 0.233 4.404 4.170 0.001 0.000 0.284 74 I C -0.354 175.744 176.117 -0.031 0.000 1.012 74 I CA -0.602 60.685 61.300 -0.023 0.000 1.119 74 I CB 1.675 39.652 38.000 -0.038 0.000 1.261 74 I HN 0.299 nan 8.210 nan 0.000 0.448 75 E N 7.248 127.436 120.200 -0.020 0.000 2.174 75 E HA 0.531 4.881 4.350 0.001 0.000 0.282 75 E C -0.739 175.846 176.600 -0.024 0.000 0.992 75 E CA -0.515 55.868 56.400 -0.028 0.000 0.803 75 E CB 2.395 32.084 29.700 -0.018 0.000 1.090 75 E HN 0.469 nan 8.360 nan 0.000 0.396 76 L N 4.062 125.263 121.223 -0.037 0.000 2.334 76 L HA 0.502 4.842 4.340 0.001 0.000 0.270 76 L C -1.692 175.163 176.870 -0.026 0.000 1.018 76 L CA -1.732 53.092 54.840 -0.027 0.000 0.811 76 L CB 1.008 43.045 42.059 -0.036 0.000 1.271 76 L HN 0.353 nan 8.230 nan 0.000 0.443 77 P HA 0.354 nan 4.420 nan 0.000 0.306 77 P C -0.357 176.934 177.300 -0.016 0.000 1.309 77 P CA -0.550 62.543 63.100 -0.012 0.000 0.759 77 P CB 0.927 32.626 31.700 -0.000 0.000 1.314 78 R N -1.696 118.796 120.500 -0.012 0.000 2.362 78 R HA 0.214 4.555 4.340 0.001 0.000 0.227 78 R C 0.241 176.538 176.300 -0.005 0.000 0.905 78 R CA 0.009 56.102 56.100 -0.013 0.000 1.067 78 R CB 0.482 30.774 30.300 -0.013 0.000 1.078 78 R HN 0.161 nan 8.270 nan 0.000 0.516 79 R N -0.396 120.104 120.500 0.000 0.000 2.673 79 R HA 0.659 4.999 4.340 0.001 0.000 0.281 79 R C -0.291 176.016 176.300 0.011 0.000 0.991 79 R CA -0.587 55.515 56.100 0.003 0.000 0.896 79 R CB 1.967 32.267 30.300 0.000 0.000 1.201 79 R HN 0.400 nan 8.270 nan 0.000 0.457 83 V N 2.266 122.120 119.914 -0.100 0.000 3.114 83 V HA 1.013 5.134 4.120 0.001 0.000 0.308 83 V C -0.824 175.156 176.094 -0.190 0.000 1.168 83 V CA -0.100 62.074 62.300 -0.209 0.000 1.015 83 V CB 1.776 33.465 31.823 -0.223 0.000 1.050 83 V HN 1.008 nan 8.190 nan 0.000 0.433 84 T N 0.357 114.755 114.554 -0.260 0.000 2.686 84 T HA 0.848 5.198 4.350 0.001 0.000 0.308 84 T C -0.413 174.342 174.700 0.092 0.000 1.667 84 T CA 0.507 62.578 62.100 -0.048 0.000 0.987 84 T CB 1.132 70.022 68.868 0.037 0.000 1.652 84 T HN 2.680 nan 8.240 nan 0.000 0.496 85 G N 1.085 110.128 108.800 0.406 0.000 2.315 85 G HA2 0.395 4.355 3.960 0.001 0.000 0.294 85 G HA3 0.395 4.355 3.960 0.001 0.000 0.294 85 G C -1.401 173.781 174.900 0.470 0.000 1.300 85 G CA -0.672 44.738 45.100 0.518 0.000 0.843 85 G HN 0.764 nan 8.290 nan 0.000 0.527 86 K N 0.112 120.697 120.400 0.310 0.000 2.504 86 K HA 0.353 4.674 4.320 0.001 0.000 0.278 86 K C 1.329 177.894 176.600 -0.058 0.000 1.025 86 K CA 1.780 58.142 56.287 0.125 0.000 1.093 86 K CB -0.223 32.327 32.500 0.083 0.000 0.873 86 K HN 2.210 nan 8.250 nan 0.000 0.483 87 G N 3.502 112.225 108.800 -0.128 0.000 2.136 87 G HA2 -0.245 3.715 3.960 0.001 0.000 0.242 87 G HA3 -0.245 3.715 3.960 0.001 0.000 0.242 87 G C -0.562 174.019 174.900 -0.531 0.000 0.989 87 G CA -0.048 44.846 45.100 -0.343 0.000 0.682 87 G HN 0.483 nan 8.290 nan 0.000 0.522 88 F N 0.370 120.372 119.950 0.087 0.000 2.518 88 F HA 0.665 5.193 4.527 0.001 0.000 0.323 88 F C 0.841 176.680 175.800 0.064 0.000 1.129 88 F CA -0.015 58.037 58.000 0.087 0.000 0.920 88 F CB 1.932 41.006 39.000 0.123 0.000 1.160 88 F HN 1.030 nan 8.300 nan 0.000 0.440 89 G N 1.036 109.981 108.800 0.241 0.000 2.757 89 G HA2 -0.129 3.831 3.960 0.001 0.000 0.638 89 G HA3 -0.129 3.831 3.960 0.001 0.000 0.638 89 G C 0.367 175.319 174.900 0.087 0.000 1.344 89 G CA -0.664 44.520 45.100 0.140 0.000 0.855 89 G HN 0.619 nan 8.290 nan 0.000 0.537 90 V N 0.205 120.155 119.914 0.059 0.000 2.392 90 V HA -0.083 4.037 4.120 0.001 0.000 0.249 90 V C 2.204 178.318 176.094 0.033 0.000 1.059 90 V CA 2.421 64.743 62.300 0.038 0.000 1.051 90 V CB -0.542 31.296 31.823 0.025 0.000 0.658 90 V HN 0.481 nan 8.190 nan 0.000 0.455 91 L N 0.289 121.536 121.223 0.039 0.000 3.034 91 L HA 0.345 4.686 4.340 0.001 0.000 0.245 91 L C 2.033 178.931 176.870 0.047 0.000 1.295 91 L CA 0.267 55.128 54.840 0.034 0.000 1.068 91 L CB -0.271 41.804 42.059 0.027 0.000 1.426 91 L HN 0.303 nan 8.230 nan 0.000 0.531 92 G N 0.230 109.060 108.800 0.049 0.000 2.462 92 G HA2 -0.367 3.593 3.960 0.001 0.000 0.220 92 G HA3 -0.367 3.593 3.960 0.001 0.000 0.220 92 G C 1.214 176.124 174.900 0.018 0.000 1.121 92 G CA 1.208 46.331 45.100 0.037 0.000 0.758 92 G HN 0.528 nan 8.290 nan 0.000 0.559 93 D N -0.645 119.763 120.400 0.013 0.000 3.523 93 D HA -0.081 4.559 4.640 0.001 0.000 0.258 93 D C 1.813 178.121 176.300 0.013 0.000 1.189 93 D CA 4.767 58.773 54.000 0.010 0.000 0.935 93 D CB -0.753 40.055 40.800 0.012 0.000 1.003 93 D HN 1.414 nan 8.370 nan 0.000 0.545 94 E N -4.005 116.209 120.200 0.024 0.000 1.267 94 E HA 0.344 4.695 4.350 0.001 0.000 0.216 94 E C 0.724 177.348 176.600 0.040 0.000 1.056 94 E CA 0.555 56.972 56.400 0.028 0.000 1.112 94 E CB -0.573 29.143 29.700 0.026 0.000 4.705 94 E HN 1.289 nan 8.360 nan 0.000 0.674 95 V N 1.697 121.647 119.914 0.059 0.000 2.815 95 V HA 0.747 4.868 4.120 0.001 0.000 0.314 95 V C -0.433 175.731 176.094 0.115 0.000 1.064 95 V CA -0.356 61.996 62.300 0.086 0.000 0.952 95 V CB 1.727 33.615 31.823 0.109 0.000 1.020 95 V HN 0.435 nan 8.190 nan 0.000 0.439 96 E N 0.775 121.063 120.200 0.147 0.000 2.227 96 E HA 0.755 5.106 4.350 0.001 0.000 0.268 96 E C 0.317 177.061 176.600 0.240 0.000 0.907 96 E CA 0.093 56.585 56.400 0.154 0.000 0.786 96 E CB 1.522 31.289 29.700 0.112 0.000 1.191 96 E HN 1.724 nan 8.360 nan 0.000 0.411 97 G N 0.970 109.867 108.800 0.161 0.000 2.568 97 G HA2 -0.107 3.854 3.960 0.001 0.000 0.222 97 G HA3 -0.107 3.854 3.960 0.001 0.000 0.222 97 G C -0.936 174.023 174.900 0.098 0.000 1.321 97 G CA -0.106 45.036 45.100 0.070 0.000 0.893 97 G HN 0.981 nan 8.290 nan 0.000 0.569 98 F N 1.726 121.434 119.950 -0.402 0.000 2.588 98 F HA 0.722 5.250 4.527 0.001 0.000 0.314 98 F C -0.469 175.011 175.800 -0.534 0.000 1.134 98 F CA -0.768 57.075 58.000 -0.262 0.000 0.961 98 F CB 1.681 40.636 39.000 -0.076 0.000 1.239 98 F HN 0.741 nan 8.300 nan 0.000 0.448 99 H N 2.878 121.513 119.070 -0.725 0.000 2.806 99 H HA 0.618 5.174 4.556 0.001 0.000 0.367 99 H C -0.882 174.078 175.328 -0.613 0.000 1.136 99 H CA -0.733 55.035 56.048 -0.467 0.000 1.178 99 H CB 2.319 31.949 29.762 -0.220 0.000 1.718 99 H HN 0.650 nan 8.280 nan 0.000 0.540 100 T N -0.400 114.005 114.554 -0.248 0.000 2.903 100 T HA 0.585 4.936 4.350 0.001 0.000 0.299 100 T C -0.701 173.938 174.700 -0.101 0.000 1.093 100 T CA -1.101 60.884 62.100 -0.193 0.000 1.002 100 T CB 3.209 71.990 68.868 -0.146 0.000 1.127 100 T HN 0.580 nan 8.240 nan 0.000 0.488 101 K N 1.109 121.455 120.400 -0.090 0.000 2.553 101 K HA 0.330 4.651 4.320 0.001 0.000 0.250 101 K C -1.055 175.496 176.600 -0.082 0.000 0.953 101 K CA -0.454 55.771 56.287 -0.103 0.000 0.800 101 K CB 2.244 34.651 32.500 -0.156 0.000 1.243 101 K HN 0.796 nan 8.250 nan 0.000 0.435 102 E N 3.503 123.656 120.200 -0.079 0.000 2.313 102 E HA 0.264 4.614 4.350 0.001 0.000 0.276 102 E C -0.747 175.811 176.600 -0.070 0.000 1.031 102 E CA -0.264 56.102 56.400 -0.055 0.000 0.857 102 E CB 0.954 30.629 29.700 -0.043 0.000 1.040 102 E HN 0.326 nan 8.360 nan 0.000 0.408 103 L N 1.750 122.951 121.223 -0.036 0.000 2.362 103 L HA 0.295 4.635 4.340 0.001 0.000 0.275 103 L C -0.030 176.837 176.870 -0.004 0.000 0.998 103 L CA -0.870 53.957 54.840 -0.021 0.000 0.820 103 L CB 1.942 44.015 42.059 0.024 0.000 1.270 103 L HN 0.359 nan 8.230 nan 0.000 0.415 104 E N 3.562 123.761 120.200 -0.003 0.000 2.338 104 E HA 0.417 4.767 4.350 0.001 0.000 0.272 104 E C -0.611 175.998 176.600 0.016 0.000 1.029 104 E CA -0.247 56.155 56.400 0.004 0.000 0.872 104 E CB 1.313 31.015 29.700 0.002 0.000 1.015 104 E HN 0.453 nan 8.360 nan 0.000 0.417 105 I N 4.562 125.137 120.570 0.008 0.000 2.359 105 I HA 0.341 4.511 4.170 0.001 0.000 0.284 105 I C 0.838 176.949 176.117 -0.011 0.000 1.018 105 I CA -0.426 60.877 61.300 0.005 0.000 1.173 105 I CB 1.205 39.204 38.000 -0.002 0.000 1.326 105 I HN 0.588 nan 8.210 nan 0.000 0.462 106 E N 4.690 124.888 120.200 -0.002 0.000 2.561 106 E HA 0.207 4.558 4.350 0.001 0.000 0.254 106 E C 0.617 177.168 176.600 -0.082 0.000 1.213 106 E CA -0.653 55.737 56.400 -0.016 0.000 0.995 106 E CB 1.460 31.177 29.700 0.029 0.000 1.233 106 E HN 0.411 nan 8.360 nan 0.000 0.556 107 K N 0.188 120.501 120.400 -0.145 0.000 2.025 107 K HA -0.112 4.209 4.320 0.001 0.000 0.207 107 K C 1.088 177.321 176.600 -0.612 0.000 1.049 107 K CA 1.427 57.461 56.287 -0.422 0.000 0.933 107 K CB 0.079 32.272 32.500 -0.511 0.000 0.714 107 K HN 0.481 nan 8.250 nan 0.000 0.438 108 W N -0.112 121.201 121.300 0.021 0.000 3.127 108 W HA 0.398 5.058 4.660 0.000 0.000 0.344 108 W C -0.351 176.186 176.519 0.030 0.000 1.151 108 W CA -0.507 56.852 57.345 0.023 0.000 1.765 108 W CB 0.960 30.432 29.460 0.020 0.000 1.085 108 W HN 0.002 nan 8.180 nan 0.000 0.596 109 A N -0.083 122.832 122.820 0.159 0.000 2.577 109 A HA 0.569 4.889 4.320 0.001 0.000 0.297 109 A C -1.350 176.283 177.584 0.081 0.000 1.060 109 A CA -0.624 51.491 52.037 0.130 0.000 0.697 109 A CB 0.766 19.848 19.000 0.137 0.000 1.281 109 A HN -0.185 nan 8.150 nan 0.000 0.402 110 V N 3.003 122.967 119.914 0.083 0.000 2.465 110 V HA 0.359 4.480 4.120 0.001 0.000 0.279 110 V C 0.090 176.244 176.094 0.101 0.000 1.045 110 V CA -0.216 62.132 62.300 0.080 0.000 0.938 110 V CB 1.096 32.971 31.823 0.086 0.000 0.986 110 V HN 0.696 nan 8.190 nan 0.000 0.467 111 L N 5.088 126.366 121.223 0.092 0.000 2.312 111 L HA 0.534 4.874 4.340 0.001 0.000 0.281 111 L C -0.759 176.200 176.870 0.149 0.000 1.070 111 L CA -0.222 54.680 54.840 0.103 0.000 0.805 111 L CB 1.097 43.191 42.059 0.058 0.000 1.174 111 L HN 0.600 nan 8.230 nan 0.000 0.434 112 F N 3.279 123.230 119.950 0.002 0.000 2.902 112 F HA 0.271 4.798 4.527 0.001 0.000 0.368 112 F C -0.292 175.504 175.800 -0.006 0.000 1.202 112 F CA -0.895 57.102 58.000 -0.006 0.000 1.109 112 F CB 0.415 39.409 39.000 -0.010 0.000 1.418 112 F HN 0.525 nan 8.300 nan 0.000 0.527 113 D N 4.473 124.845 120.400 -0.047 0.000 2.740 113 D HA -0.185 4.456 4.640 0.001 0.000 0.231 113 D C 1.313 177.663 176.300 0.082 0.000 1.194 113 D CA 1.896 55.896 54.000 0.000 0.000 0.673 113 D CB -0.902 39.903 40.800 0.008 0.000 0.995 113 D HN 1.228 nan 8.370 nan 0.000 0.411 114 G N -2.226 106.614 108.800 0.068 0.000 2.179 114 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 114 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 114 G C 0.371 175.318 174.900 0.079 0.000 0.977 114 G CA 0.249 45.386 45.100 0.063 0.000 0.641 114 G HN 0.598 nan 8.290 nan 0.000 0.533 115 V N 1.217 121.203 119.914 0.120 0.000 2.472 115 V HA 0.556 4.677 4.120 0.001 0.000 0.290 115 V C 0.650 176.803 176.094 0.098 0.000 1.037 115 V CA -0.772 61.586 62.300 0.097 0.000 0.908 115 V CB 1.574 33.452 31.823 0.091 0.000 0.985 115 V HN 0.330 nan 8.190 nan 0.000 0.454 116 R N 4.704 125.245 120.500 0.069 0.000 2.233 116 R HA 0.500 4.840 4.340 0.001 0.000 0.334 116 R C -1.119 175.219 176.300 0.062 0.000 1.037 116 R CA -0.467 55.677 56.100 0.073 0.000 0.920 116 R CB 0.723 31.064 30.300 0.070 0.000 1.137 116 R HN 0.537 nan 8.270 nan 0.000 0.492 117 I N 4.990 125.600 120.570 0.067 0.000 2.352 117 I HA 0.161 4.331 4.170 0.001 0.000 0.290 117 I C -1.946 174.216 176.117 0.076 0.000 1.036 117 I CA -2.270 59.057 61.300 0.046 0.000 1.336 117 I CB 0.762 38.778 38.000 0.026 0.000 1.407 117 I HN 0.236 nan 8.210 nan 0.000 0.497 118 P HA -0.013 nan 4.420 nan 0.000 0.262 118 P C -0.047 177.344 177.300 0.152 0.000 1.182 118 P CA -0.065 63.112 63.100 0.129 0.000 0.761 118 P CB 0.386 32.153 31.700 0.111 0.000 0.795 119 I N 3.796 124.477 120.570 0.184 0.000 2.752 119 I HA 0.021 4.191 4.170 0.001 0.000 0.287 119 I C 0.427 176.668 176.117 0.207 0.000 1.188 119 I CA 0.684 62.074 61.300 0.151 0.000 1.427 119 I CB -0.059 37.989 38.000 0.081 0.000 1.365 119 I HN 0.400 nan 8.210 nan 0.000 0.585 120 H N 6.355 125.457 119.070 0.055 0.000 2.809 120 H HA 0.416 4.973 4.556 0.001 0.000 0.268 120 H C -2.628 172.723 175.328 0.038 0.000 1.403 120 H CA -1.260 54.818 56.048 0.049 0.000 1.564 120 H CB 0.455 30.244 29.762 0.044 0.000 1.834 120 H HN 0.373 nan 8.280 nan 0.000 0.613 124 G N 2.918 111.560 108.800 -0.263 0.000 2.459 124 G HA2 0.212 4.172 3.960 0.001 0.000 0.213 124 G HA3 0.212 4.172 3.960 0.001 0.000 0.213 124 G C 0.380 175.246 174.900 -0.057 0.000 1.155 124 G CA 0.510 45.498 45.100 -0.187 0.000 0.811 124 G HN 0.582 nan 8.290 nan 0.000 0.534 125 V N 1.235 121.124 119.914 -0.043 0.000 2.384 125 V HA 0.636 4.756 4.120 0.001 0.000 0.287 125 V C -0.748 175.361 176.094 0.024 0.000 1.020 125 V CA -0.589 61.735 62.300 0.040 0.000 0.850 125 V CB 1.598 33.487 31.823 0.111 0.000 0.987 125 V HN 0.286 nan 8.190 nan 0.000 0.436 126 I N 3.811 124.390 120.570 0.016 0.000 2.644 126 I HA 0.864 5.034 4.170 0.001 0.000 0.291 126 I C -0.184 175.890 176.117 -0.073 0.000 1.180 126 I CA 0.081 61.377 61.300 -0.008 0.000 1.040 126 I CB 2.074 40.031 38.000 -0.072 0.000 1.255 126 I HN 0.760 nan 8.210 nan 0.000 0.422 127 G N 5.623 114.395 108.800 -0.046 0.000 2.495 127 G HA2 0.599 4.560 3.960 0.001 0.000 0.294 127 G HA3 0.599 4.560 3.960 0.001 0.000 0.294 127 G C -1.649 173.246 174.900 -0.009 0.000 1.397 127 G CA -0.063 44.855 45.100 -0.303 0.000 0.790 127 G HN 0.943 nan 8.290 nan 0.000 0.486 128 V N -2.783 117.129 119.914 -0.004 0.000 3.155 128 V HA 0.951 5.072 4.120 0.001 0.000 0.313 128 V C 0.700 176.943 176.094 0.248 0.000 1.162 128 V CA -0.619 61.798 62.300 0.194 0.000 1.048 128 V CB 1.170 33.078 31.823 0.142 0.000 1.092 128 V HN 2.241 nan 8.190 nan 0.000 0.447 129 A N 2.684 125.656 122.820 0.253 0.000 2.540 129 A HA 0.578 4.899 4.320 0.001 0.000 0.239 129 A C -1.877 175.791 177.584 0.140 0.000 1.061 129 A CA -0.515 51.637 52.037 0.192 0.000 0.758 129 A CB -0.739 18.359 19.000 0.164 0.000 0.991 129 A HN 0.856 nan 8.150 nan 0.000 0.502 130 P HA 0.179 nan 4.420 nan 0.000 0.279 130 P C 0.373 177.559 177.300 -0.190 0.000 1.276 130 P CA -0.314 62.639 63.100 -0.245 0.000 0.801 130 P CB 0.832 32.375 31.700 -0.262 0.000 1.127 131 Q N 0.086 119.595 119.800 -0.485 0.000 1.993 131 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 131 Q C 0.516 176.474 176.000 -0.069 0.000 0.984 131 Q CA 1.726 57.404 55.803 -0.208 0.000 0.837 131 Q CB 0.043 28.608 28.738 -0.289 0.000 0.902 131 Q HN 0.602 nan 8.270 nan 0.000 0.423 132 E N -2.590 117.562 120.200 -0.080 0.000 2.416 132 E HA 0.551 4.901 4.350 0.001 0.000 0.273 132 E C 0.094 176.646 176.600 -0.081 0.000 0.935 132 E CA -0.890 55.478 56.400 -0.054 0.000 0.784 132 E CB 1.334 31.006 29.700 -0.048 0.000 1.301 132 E HN 0.298 nan 8.360 nan 0.000 0.454 133 G N 1.155 109.903 108.800 -0.087 0.000 2.575 133 G HA2 -0.268 3.692 3.960 0.001 0.000 0.267 133 G HA3 -0.268 3.692 3.960 0.001 0.000 0.267 133 G C -0.714 174.107 174.900 -0.131 0.000 1.264 133 G CA 0.425 45.444 45.100 -0.135 0.000 0.935 133 G HN 0.978 nan 8.290 nan 0.000 0.568 134 E N -1.438 118.633 120.200 -0.214 0.000 2.331 134 E HA 0.648 4.998 4.350 0.001 0.000 0.275 134 E C -1.934 174.525 176.600 -0.235 0.000 0.895 134 E CA -1.043 55.286 56.400 -0.119 0.000 0.753 134 E CB 1.852 31.530 29.700 -0.036 0.000 1.216 134 E HN 0.590 nan 8.360 nan 0.000 0.434 135 Y N 0.806 121.127 120.300 0.036 0.000 2.331 135 Y HA 0.350 4.900 4.550 0.001 0.000 0.334 135 Y C -2.370 173.658 175.900 0.214 0.000 0.960 135 Y CA -2.430 55.744 58.100 0.123 0.000 1.130 135 Y CB 1.973 40.553 38.460 0.199 0.000 1.164 135 Y HN 0.408 nan 8.280 nan 0.000 0.458 136 P HA -0.035 nan 4.420 nan 0.000 0.268 136 P C 0.909 178.421 177.300 0.353 0.000 1.208 136 P CA 0.264 63.523 63.100 0.264 0.000 0.777 136 P CB 0.680 32.497 31.700 0.196 0.000 0.875 137 T N -1.546 113.182 114.554 0.291 0.000 3.025 137 T HA -0.066 4.285 4.350 0.001 0.000 0.270 137 T C 1.837 176.710 174.700 0.288 0.000 1.126 137 T CA 1.179 63.484 62.100 0.341 0.000 1.105 137 T CB -1.104 67.851 68.868 0.144 0.000 0.884 137 T HN 0.489 nan 8.240 nan 0.000 0.522 138 G N 0.062 109.004 108.800 0.236 0.000 2.813 138 G HA2 0.215 4.176 3.960 0.001 0.000 0.209 138 G HA3 0.215 4.176 3.960 0.001 0.000 0.209 138 G C 0.590 175.604 174.900 0.191 0.000 1.150 138 G CA 0.495 45.714 45.100 0.197 0.000 0.785 138 G HN 0.583 nan 8.290 nan 0.000 0.535 139 T N -1.112 113.578 114.554 0.226 0.000 2.807 139 T HA 0.739 5.089 4.350 0.001 0.000 0.277 139 T C -1.027 173.785 174.700 0.186 0.000 1.006 139 T CA 0.168 62.392 62.100 0.206 0.000 1.006 139 T CB 1.738 70.751 68.868 0.242 0.000 1.274 139 T HN 0.516 nan 8.240 nan 0.000 0.569 140 A N 0.576 123.470 122.820 0.124 0.000 2.610 140 A HA 0.789 5.109 4.320 0.001 0.000 0.291 140 A C -1.222 176.349 177.584 -0.022 0.000 1.086 140 A CA -0.294 51.719 52.037 -0.041 0.000 0.677 140 A CB 1.371 20.344 19.000 -0.044 0.000 1.278 140 A HN 1.092 nan 8.150 nan 0.000 0.414 141 H N -0.963 117.870 119.070 -0.395 0.000 3.720 141 H HA 0.435 4.991 4.556 0.001 0.000 0.324 141 H C 0.891 176.089 175.328 -0.217 0.000 1.542 141 H CA 0.035 55.953 56.048 -0.217 0.000 1.173 141 H CB 0.250 29.734 29.762 -0.463 0.000 1.691 141 H HN 0.461 nan 8.280 nan 0.000 0.825 142 R N -0.292 119.760 120.500 -0.747 0.000 2.148 142 R HA -0.077 4.264 4.340 0.001 0.000 0.227 142 R C 1.619 177.814 176.300 -0.175 0.000 1.103 142 R CA 1.451 57.166 56.100 -0.643 0.000 0.983 142 R CB -0.314 29.504 30.300 -0.804 0.000 0.874 142 R HN 0.581 nan 8.270 nan 0.000 0.451 143 H N -0.958 118.038 119.070 -0.124 0.000 2.555 143 H HA 0.194 4.751 4.556 0.001 0.000 0.269 143 H C 0.851 176.064 175.328 -0.192 0.000 0.988 143 H CA 0.854 56.874 56.048 -0.047 0.000 1.178 143 H CB 0.118 29.795 29.762 -0.141 0.000 1.373 143 H HN 0.264 nan 8.280 nan 0.000 0.588 144 G N -0.383 108.049 108.800 -0.613 0.000 2.416 144 G HA2 0.246 4.206 3.960 0.001 0.000 0.203 144 G HA3 0.246 4.206 3.960 0.001 0.000 0.203 144 G C 0.123 174.617 174.900 -0.677 0.000 1.227 144 G CA 0.230 45.047 45.100 -0.473 0.000 1.041 144 G HN 1.290 nan 8.290 nan 0.000 0.546 145 G N -0.626 107.918 108.800 -0.427 0.000 2.255 145 G HA2 0.410 4.371 3.960 0.001 0.000 0.216 145 G HA3 0.410 4.371 3.960 0.001 0.000 0.216 145 G C -0.190 174.714 174.900 0.007 0.000 1.307 145 G CA 0.720 45.711 45.100 -0.181 0.000 1.162 145 G HN 1.974 nan 8.290 nan 0.000 0.494 149 T N 1.058 115.617 114.554 0.009 0.000 2.727 149 T HA 0.127 4.477 4.350 0.001 0.000 0.298 149 T C 1.618 176.308 174.700 -0.017 0.000 0.942 149 T CA -0.471 61.615 62.100 -0.024 0.000 0.997 149 T CB 1.475 70.313 68.868 -0.051 0.000 0.917 149 T HN 0.185 nan 8.240 nan 0.000 0.487 150 K N 2.279 122.674 120.400 -0.009 0.000 2.442 150 K HA -0.062 4.259 4.320 0.001 0.000 0.198 150 K C 0.998 177.661 176.600 0.105 0.000 1.042 150 K CA 1.185 57.508 56.287 0.060 0.000 0.958 150 K CB 0.153 32.630 32.500 -0.038 0.000 0.766 150 K HN 0.326 nan 8.250 nan 0.000 0.474 151 E N 1.209 121.360 120.200 -0.081 0.000 2.274 151 E HA 0.062 4.412 4.350 0.001 0.000 0.194 151 E C 0.364 176.904 176.600 -0.099 0.000 0.996 151 E CA 0.453 56.747 56.400 -0.177 0.000 0.840 151 E CB 0.019 29.359 29.700 -0.599 0.000 0.772 151 E HN 0.351 nan 8.360 nan 0.000 0.491 152 I N 1.702 122.233 120.570 -0.065 0.000 2.532 152 I HA -0.019 4.152 4.170 0.001 0.000 0.302 152 I C 0.497 176.588 176.117 -0.044 0.000 1.176 152 I CA 0.169 61.442 61.300 -0.046 0.000 1.975 152 I CB -0.424 37.549 38.000 -0.044 0.000 1.536 152 I HN -0.035 nan 8.210 nan 0.000 0.919 153 T N 2.876 117.398 114.554 -0.053 0.000 2.807 153 T HA 0.307 4.657 4.350 0.001 0.000 0.277 153 T C 0.017 174.677 174.700 -0.066 0.000 1.006 153 T CA -0.566 61.480 62.100 -0.089 0.000 1.006 153 T CB 1.226 69.990 68.868 -0.174 0.000 1.274 153 T HN 0.393 nan 8.240 nan 0.000 0.569 154 E N 1.747 121.902 120.200 -0.075 0.000 2.415 154 E HA 0.070 4.420 4.350 0.001 0.000 0.262 154 E C -0.034 176.553 176.600 -0.023 0.000 1.038 154 E CA 0.091 56.467 56.400 -0.041 0.000 0.921 154 E CB 0.163 29.838 29.700 -0.040 0.000 0.950 154 E HN 0.556 nan 8.360 nan 0.000 0.438 155 N N -0.343 118.355 118.700 -0.004 0.000 2.754 155 N HA -0.170 4.571 4.740 0.001 0.000 0.248 155 N C -0.693 174.828 175.510 0.018 0.000 1.093 155 N CA 1.149 54.206 53.050 0.010 0.000 0.699 155 N CB -1.777 36.718 38.487 0.014 0.000 1.016 155 N HN 0.332 nan 8.380 nan 0.000 0.552 156 V N -4.154 115.770 119.914 0.017 0.000 3.074 156 V HA 0.859 4.979 4.120 0.001 0.000 0.314 156 V C 0.337 176.457 176.094 0.043 0.000 1.117 156 V CA -0.496 61.827 62.300 0.038 0.000 1.014 156 V CB 2.557 34.399 31.823 0.032 0.000 1.057 156 V HN 0.045 nan 8.190 nan 0.000 0.438 157 T N 2.107 116.710 114.554 0.082 0.000 2.779 157 T HA 0.618 4.969 4.350 0.001 0.000 0.280 157 T C -0.480 174.286 174.700 0.110 0.000 0.987 157 T CA -0.303 61.831 62.100 0.057 0.000 0.966 157 T CB 1.353 70.251 68.868 0.049 0.000 0.933 157 T HN 0.742 nan 8.240 nan 0.000 0.442 158 V N 5.083 125.012 119.914 0.024 0.000 2.383 158 V HA 0.267 4.388 4.120 0.001 0.000 0.275 158 V C 0.141 176.233 176.094 -0.003 0.000 1.036 158 V CA -0.748 61.589 62.300 0.061 0.000 0.889 158 V CB 0.372 32.202 31.823 0.012 0.000 0.985 158 V HN 0.842 nan 8.190 nan 0.000 0.459 159 H N 6.074 125.171 119.070 0.046 0.000 2.556 159 H HA 0.516 5.073 4.556 0.001 0.000 0.310 159 H C -0.710 174.626 175.328 0.014 0.000 1.057 159 H CA -0.382 55.687 56.048 0.034 0.000 1.264 159 H CB 1.648 31.443 29.762 0.056 0.000 1.404 159 H HN 0.422 nan 8.280 nan 0.000 0.462 160 L N 5.999 127.256 121.223 0.057 0.000 2.365 160 L HA 0.341 4.681 4.340 0.001 0.000 0.273 160 L C -2.269 174.576 176.870 -0.042 0.000 1.000 160 L CA -2.184 52.665 54.840 0.015 0.000 0.819 160 L CB 2.576 44.631 42.059 -0.006 0.000 1.284 160 L HN 0.408 nan 8.230 nan 0.000 0.418 161 P HA 0.126 nan 4.420 nan 0.000 0.275 161 P C -0.815 176.228 177.300 -0.428 0.000 1.227 161 P CA -0.232 62.697 63.100 -0.284 0.000 0.781 161 P CB 1.430 32.914 31.700 -0.360 0.000 0.906 162 V N 3.770 123.380 119.914 -0.507 0.000 2.472 162 V HA 0.265 4.386 4.120 0.001 0.000 0.290 162 V C 0.624 176.351 176.094 -0.612 0.000 1.037 162 V CA 0.117 62.185 62.300 -0.386 0.000 0.908 162 V CB 0.713 32.409 31.823 -0.210 0.000 0.985 162 V HN 0.468 nan 8.190 nan 0.000 0.454 163 F N 0.597 120.538 119.950 -0.016 0.000 2.789 163 F HA 0.352 4.879 4.527 0.001 0.000 0.320 163 F C 0.951 176.751 175.800 -0.000 0.000 1.079 163 F CA -0.208 57.787 58.000 -0.008 0.000 1.205 163 F CB 0.652 39.654 39.000 0.003 0.000 1.046 163 F HN 0.348 nan 8.300 nan 0.000 0.586 164 Q N 0.354 120.243 119.800 0.149 0.000 2.387 164 Q HA 0.243 4.584 4.340 0.001 0.000 0.273 164 Q C -0.406 175.607 176.000 0.022 0.000 1.089 164 Q CA -0.591 55.270 55.803 0.096 0.000 0.824 164 Q CB 1.879 30.686 28.738 0.114 0.000 1.367 164 Q HN -0.144 nan 8.270 nan 0.000 0.443 165 E N -0.107 120.116 120.200 0.037 0.000 2.558 165 E HA 0.237 4.587 4.350 0.001 0.000 0.255 165 E C 0.973 177.449 176.600 -0.206 0.000 0.968 165 E CA 1.133 57.530 56.400 -0.005 0.000 0.939 165 E CB -0.065 29.713 29.700 0.129 0.000 0.921 165 E HN 0.856 nan 8.360 nan 0.000 0.477 166 G N 2.118 110.600 108.800 -0.529 0.000 2.155 166 G HA2 -0.190 3.771 3.960 0.001 0.000 0.257 166 G HA3 -0.190 3.771 3.960 0.001 0.000 0.257 166 G C 1.049 175.628 174.900 -0.535 0.000 0.983 166 G CA 0.806 45.234 45.100 -1.119 0.000 0.676 166 G HN 1.951 nan 8.290 nan 0.000 0.528 167 A N -1.564 121.113 122.820 -0.239 0.000 1.344 167 A HA -0.163 4.157 4.320 0.001 0.000 0.222 167 A C 1.310 178.901 177.584 0.012 0.000 0.391 167 A CA 2.091 54.076 52.037 -0.086 0.000 1.096 167 A CB -1.603 17.343 19.000 -0.089 0.000 1.468 167 A HN 2.224 nan 8.150 nan 0.000 0.722 168 L N -2.155 119.075 121.223 0.012 0.000 3.222 168 L HA -0.110 4.231 4.340 0.001 0.000 0.700 168 L C -0.210 176.760 176.870 0.167 0.000 1.229 168 L CA 0.338 55.247 54.840 0.115 0.000 1.229 168 L CB -1.456 40.689 42.059 0.144 0.000 1.842 168 L HN 1.113 nan 8.230 nan 0.000 0.905 169 L N 2.262 123.581 121.223 0.160 0.000 2.326 169 L HA 0.856 5.196 4.340 0.001 0.000 0.278 169 L C 0.500 177.500 176.870 0.217 0.000 1.092 169 L CA 1.061 56.010 54.840 0.181 0.000 0.810 169 L CB 1.431 43.583 42.059 0.155 0.000 1.153 169 L HN 0.416 nan 8.230 nan 0.000 0.439 170 A N 5.495 128.442 122.820 0.212 0.000 2.566 170 A HA 0.876 5.197 4.320 0.001 0.000 0.292 170 A C -1.707 175.873 177.584 -0.007 0.000 1.112 170 A CA -0.583 51.516 52.037 0.103 0.000 0.707 170 A CB 1.450 20.457 19.000 0.012 0.000 1.302 170 A HN 0.935 nan 8.150 nan 0.000 0.409 171 L N 0.155 121.285 121.223 -0.155 0.000 2.643 171 L HA 0.710 5.050 4.340 0.001 0.000 0.257 171 L C -0.326 176.451 176.870 -0.156 0.000 0.922 171 L CA 0.453 55.141 54.840 -0.253 0.000 0.909 171 L CB 1.880 43.495 42.059 -0.740 0.000 1.424 171 L HN 1.625 nan 8.230 nan 0.000 0.422 172 G N 1.716 110.462 108.800 -0.090 0.000 2.490 172 G HA2 0.393 4.354 3.960 0.001 0.000 0.308 172 G HA3 0.393 4.354 3.960 0.001 0.000 0.308 172 G C -0.968 173.895 174.900 -0.062 0.000 1.286 172 G CA 0.233 45.301 45.100 -0.053 0.000 0.825 172 G HN 0.875 nan 8.290 nan 0.000 0.479 173 D N -1.125 119.252 120.400 -0.039 0.000 2.705 173 D HA -0.138 4.502 4.640 0.001 0.000 0.240 173 D C 0.130 176.285 176.300 -0.243 0.000 1.137 173 D CA 0.796 54.759 54.000 -0.062 0.000 0.677 173 D CB -1.184 39.603 40.800 -0.021 0.000 1.049 173 D HN 0.532 nan 8.370 nan 0.000 0.427 174 V N 1.917 121.737 119.914 -0.156 0.000 2.583 174 V HA 0.372 4.492 4.120 0.001 0.000 0.287 174 V C 0.871 176.894 176.094 -0.117 0.000 1.051 174 V CA -0.023 62.163 62.300 -0.191 0.000 1.010 174 V CB 1.298 33.079 31.823 -0.070 0.000 0.988 174 V HN 0.341 nan 8.190 nan 0.000 0.478 175 H N 2.182 121.265 119.070 0.021 0.000 2.573 175 H HA 0.569 5.126 4.556 0.001 0.000 0.351 175 H C 0.815 176.159 175.328 0.027 0.000 1.163 175 H CA -0.398 55.666 56.048 0.028 0.000 1.205 175 H CB 1.833 31.617 29.762 0.037 0.000 1.605 175 H HN 0.663 nan 8.280 nan 0.000 0.525 176 A N 1.753 124.672 122.820 0.164 0.000 2.016 176 A HA 0.065 4.385 4.320 0.001 0.000 0.217 176 A C 1.033 178.687 177.584 0.118 0.000 1.162 176 A CA 1.620 53.715 52.037 0.096 0.000 0.662 176 A CB 0.229 19.267 19.000 0.063 0.000 0.812 176 A HN 0.626 nan 8.150 nan 0.000 0.450 180 D N 0.078 120.439 120.400 -0.066 0.000 2.493 180 D HA 0.439 5.080 4.640 0.001 0.000 0.240 180 D C 1.424 177.705 176.300 -0.033 0.000 1.142 180 D CA 2.126 56.099 54.000 -0.045 0.000 0.872 180 D CB 1.225 41.999 40.800 -0.043 0.000 1.173 180 D HN 1.444 nan 8.370 nan 0.000 0.467 181 G N 2.687 111.475 108.800 -0.020 0.000 2.349 181 G HA2 -0.310 3.650 3.960 0.001 0.000 0.213 181 G HA3 -0.310 3.650 3.960 0.001 0.000 0.213 181 G C 0.450 175.347 174.900 -0.005 0.000 1.044 181 G CA 0.159 45.252 45.100 -0.011 0.000 0.633 181 G HN 0.675 nan 8.290 nan 0.000 0.506 182 E N -0.030 120.159 120.200 -0.019 0.000 2.252 182 E HA -0.255 4.095 4.350 0.001 0.000 0.218 182 E C 1.516 178.111 176.600 -0.008 0.000 1.253 182 E CA 0.694 57.080 56.400 -0.024 0.000 0.705 182 E CB -1.262 28.433 29.700 -0.009 0.000 1.172 182 E HN 1.587 nan 8.360 nan 0.000 0.369 183 V N -2.220 117.687 119.914 -0.012 0.000 2.759 183 V HA -0.213 3.908 4.120 0.001 0.000 0.256 183 V C 2.198 178.307 176.094 0.025 0.000 1.080 183 V CA 1.565 63.869 62.300 0.006 0.000 1.101 183 V CB -0.816 31.003 31.823 -0.007 0.000 0.698 183 V HN 0.717 nan 8.190 nan 0.000 0.477 184 C N -2.419 116.892 119.300 0.018 0.000 2.696 184 C HA 0.636 5.096 4.460 0.001 0.000 0.264 184 C C 1.815 176.851 174.990 0.076 0.000 1.288 184 C CA 0.320 59.364 59.018 0.045 0.000 1.717 184 C CB -0.324 27.427 27.740 0.018 0.000 1.893 184 C HN 0.734 nan 8.230 nan 0.000 0.577 185 V N 0.680 120.629 119.914 0.059 0.000 0.352 185 V HA -0.079 4.041 4.120 0.001 0.000 0.092 185 V C 0.379 176.486 176.094 0.022 0.000 2.834 185 V CA 1.709 64.057 62.300 0.080 0.000 3.862 185 V CB -1.699 30.216 31.823 0.153 0.000 1.106 185 V HN 1.123 nan 8.190 nan 0.000 1.166 186 S N 0.219 115.904 115.700 -0.026 0.000 2.600 186 S HA 0.965 5.435 4.470 0.001 0.000 0.300 186 S C -0.232 174.279 174.600 -0.148 0.000 1.087 186 S CA 0.294 58.449 58.200 -0.075 0.000 0.965 186 S CB 2.292 65.453 63.200 -0.065 0.000 1.089 186 S HN 1.922 nan 8.310 nan 0.000 0.496 187 A N 0.162 122.796 122.820 -0.309 0.000 2.869 187 A HA 0.679 5.000 4.320 0.001 0.000 0.244 187 A C 0.105 177.559 177.584 -0.216 0.000 1.374 187 A CA -0.531 51.270 52.037 -0.394 0.000 0.913 187 A CB -0.007 18.413 19.000 -0.968 0.000 1.589 187 A HN 1.302 nan 8.150 nan 0.000 0.485 188 C N 1.891 121.107 119.300 -0.139 0.000 2.311 188 C HA 0.374 4.834 4.460 0.001 0.000 0.357 188 C C -0.188 174.837 174.990 0.059 0.000 1.086 188 C CA -0.763 58.251 59.018 -0.006 0.000 1.486 188 C CB -2.475 25.289 27.740 0.039 0.000 1.974 188 C HN 0.532 nan 8.230 nan 0.000 0.508 189 E N 3.595 123.832 120.200 0.062 0.000 2.313 189 E HA 0.471 4.821 4.350 0.001 0.000 0.276 189 E C -0.011 176.648 176.600 0.099 0.000 1.031 189 E CA 0.101 56.581 56.400 0.135 0.000 0.857 189 E CB 1.480 31.239 29.700 0.097 0.000 1.040 189 E HN 0.707 nan 8.360 nan 0.000 0.408 190 V N -0.489 119.488 119.914 0.105 0.000 3.120 190 V HA 0.596 4.716 4.120 0.001 0.000 0.303 190 V C -2.797 173.326 176.094 0.047 0.000 1.238 190 V CA -2.389 59.948 62.300 0.062 0.000 1.008 190 V CB 2.209 34.063 31.823 0.052 0.000 1.064 190 V HN 0.423 nan 8.190 nan 0.000 0.434 191 P HA 0.768 nan 4.420 nan 0.000 0.281 191 P C -0.564 176.748 177.300 0.021 0.000 1.249 191 P CA -0.010 63.107 63.100 0.028 0.000 0.810 191 P CB 1.921 33.637 31.700 0.027 0.000 1.008 192 A N 1.885 124.717 122.820 0.020 0.000 2.581 192 A HA 0.634 4.955 4.320 0.001 0.000 0.290 192 A C -1.337 176.263 177.584 0.026 0.000 1.119 192 A CA -0.743 51.303 52.037 0.015 0.000 0.670 192 A CB 1.263 20.267 19.000 0.006 0.000 1.280 192 A HN 0.426 nan 8.150 nan 0.000 0.425 193 K N 0.266 120.680 120.400 0.024 0.000 2.221 193 K HA 0.660 4.981 4.320 0.001 0.000 0.258 193 K C -1.517 175.111 176.600 0.048 0.000 0.944 193 K CA -0.654 55.657 56.287 0.041 0.000 0.823 193 K CB 2.275 34.790 32.500 0.026 0.000 1.113 193 K HN 0.359 nan 8.250 nan 0.000 0.431 194 V N 3.053 123.022 119.914 0.093 0.000 2.409 194 V HA 0.208 4.329 4.120 0.001 0.000 0.290 194 V C -0.475 175.708 176.094 0.149 0.000 1.017 194 V CA -1.026 61.329 62.300 0.092 0.000 0.841 194 V CB 1.642 33.502 31.823 0.062 0.000 1.003 194 V HN 0.474 nan 8.190 nan 0.000 0.426 195 V N 6.222 126.191 119.914 0.092 0.000 2.432 195 V HA 0.619 4.739 4.120 0.001 0.000 0.275 195 V C 0.193 176.344 176.094 0.095 0.000 1.043 195 V CA -0.258 62.096 62.300 0.089 0.000 0.925 195 V CB 1.475 33.325 31.823 0.045 0.000 0.985 195 V HN 0.767 nan 8.190 nan 0.000 0.466 196 V N 1.877 121.870 119.914 0.131 0.000 3.126 196 V HA 0.809 4.930 4.120 0.001 0.000 0.314 196 V C -0.747 175.400 176.094 0.088 0.000 1.138 196 V CA -0.804 61.564 62.300 0.113 0.000 1.034 196 V CB 2.231 34.155 31.823 0.167 0.000 1.075 196 V HN 0.883 nan 8.190 nan 0.000 0.442 197 E N 0.959 121.197 120.200 0.064 0.000 2.260 197 E HA 0.589 4.940 4.350 0.001 0.000 0.266 197 E C -1.709 174.914 176.600 0.038 0.000 0.887 197 E CA -0.713 55.715 56.400 0.047 0.000 0.777 197 E CB 2.045 31.765 29.700 0.033 0.000 1.205 197 E HN 0.794 nan 8.360 nan 0.000 0.414 198 I N 3.511 124.107 120.570 0.043 0.000 2.392 198 I HA 0.397 4.567 4.170 0.001 0.000 0.295 198 I C 0.018 176.145 176.117 0.016 0.000 0.985 198 I CA -0.457 60.861 61.300 0.030 0.000 1.221 198 I CB 1.414 39.443 38.000 0.048 0.000 1.366 198 I HN 0.525 nan 8.210 nan 0.000 0.467 199 D N 3.646 124.040 120.400 -0.009 0.000 2.652 199 D HA 0.585 5.226 4.640 0.001 0.000 0.285 199 D C -1.617 174.667 176.300 -0.027 0.000 1.173 199 D CA -0.304 53.690 54.000 -0.010 0.000 0.981 199 D CB 2.825 43.617 40.800 -0.013 0.000 1.440 199 D HN 0.213 nan 8.370 nan 0.000 0.485 200 V N 0.202 120.105 119.914 -0.019 0.000 2.876 200 V HA 0.714 4.835 4.120 0.001 0.000 0.312 200 V C -1.111 174.974 176.094 -0.015 0.000 1.085 200 V CA -0.250 62.035 62.300 -0.025 0.000 0.945 200 V CB 1.923 33.734 31.823 -0.020 0.000 1.017 200 V HN 0.551 nan 8.190 nan 0.000 0.428 201 S N 4.579 120.271 115.700 -0.013 0.000 2.542 201 S HA 0.595 5.065 4.470 0.001 0.000 0.293 201 S C -0.175 174.415 174.600 -0.016 0.000 1.089 201 S CA -0.778 57.422 58.200 0.001 0.000 0.961 201 S CB 1.804 65.026 63.200 0.037 0.000 1.062 201 S HN 0.723 nan 8.310 nan 0.000 0.483 202 K N 2.213 122.603 120.400 -0.018 0.000 2.596 202 K HA 0.270 4.591 4.320 0.001 0.000 0.211 202 K C 0.589 177.166 176.600 -0.037 0.000 1.046 202 K CA 0.186 56.455 56.287 -0.030 0.000 1.202 202 K CB -0.438 32.047 32.500 -0.025 0.000 0.925 202 K HN 0.791 nan 8.250 nan 0.000 0.486 203 E N 1.329 121.508 120.200 -0.036 0.000 2.216 203 E HA 0.184 4.534 4.350 0.001 0.000 0.279 203 E C -0.552 176.012 176.600 -0.060 0.000 0.997 203 E CA -0.725 55.647 56.400 -0.047 0.000 0.817 203 E CB 1.099 30.771 29.700 -0.047 0.000 1.096 203 E HN 0.308 nan 8.360 nan 0.000 0.393 204 E N 0.889 121.045 120.200 -0.074 0.000 2.354 204 E HA 0.483 4.833 4.350 0.001 0.000 0.269 204 E C 0.049 176.601 176.600 -0.080 0.000 1.036 204 E CA -0.170 56.172 56.400 -0.096 0.000 0.876 204 E CB 0.504 30.145 29.700 -0.098 0.000 1.009 204 E HN 0.661 nan 8.360 nan 0.000 0.416 205 I N 0.345 120.859 120.570 -0.093 0.000 3.074 205 I HA 0.393 4.564 4.170 0.001 0.000 0.310 205 I C 0.196 176.262 176.117 -0.084 0.000 1.153 205 I CA -0.980 60.290 61.300 -0.050 0.000 0.993 205 I CB 2.164 40.164 38.000 -0.000 0.000 1.237 205 I HN 0.496 nan 8.210 nan 0.000 0.443 206 K N 2.138 122.511 120.400 -0.045 0.000 2.063 206 K HA 0.193 4.513 4.320 0.001 0.000 0.204 206 K C -0.486 175.914 176.600 -0.332 0.000 1.039 206 K CA 0.869 57.052 56.287 -0.173 0.000 0.957 206 K CB 0.166 32.612 32.500 -0.089 0.000 0.764 206 K HN 0.669 nan 8.250 nan 0.000 0.447 207 W N 0.623 121.917 121.300 -0.011 0.000 2.799 207 W HA 0.355 5.015 4.660 0.000 0.000 0.349 207 W C -2.299 174.205 176.519 -0.025 0.000 1.100 207 W CA -2.373 54.948 57.345 -0.040 0.000 1.174 207 W CB 0.779 30.207 29.460 -0.053 0.000 1.427 207 W HN -0.057 nan 8.180 nan 0.000 0.547 208 P HA 0.077 nan 4.420 nan 0.000 0.267 208 P C -0.946 176.440 177.300 0.144 0.000 1.200 208 P CA 0.134 63.324 63.100 0.150 0.000 0.772 208 P CB 0.478 32.237 31.700 0.098 0.000 0.855 209 V N 3.298 123.299 119.914 0.144 0.000 2.569 209 V HA 0.205 4.325 4.120 0.001 0.000 0.301 209 V C -0.125 176.093 176.094 0.208 0.000 1.044 209 V CA -0.730 61.644 62.300 0.123 0.000 0.874 209 V CB 2.247 34.081 31.823 0.017 0.000 1.002 209 V HN 0.187 nan 8.190 nan 0.000 0.424 210 V N 3.810 123.845 119.914 0.203 0.000 2.432 210 V HA 0.364 4.485 4.120 0.001 0.000 0.275 210 V C 0.241 176.512 176.094 0.295 0.000 1.043 210 V CA -0.296 62.135 62.300 0.219 0.000 0.925 210 V CB 1.498 33.386 31.823 0.108 0.000 0.985 210 V HN 0.951 nan 8.190 nan 0.000 0.466 211 E N 3.597 123.979 120.200 0.303 0.000 2.092 211 E HA 0.436 4.787 4.350 0.001 0.000 0.271 211 E C -0.016 176.669 176.600 0.141 0.000 0.919 211 E CA -0.439 56.107 56.400 0.243 0.000 0.760 211 E CB 1.247 31.160 29.700 0.356 0.000 1.106 211 E HN 0.884 nan 8.360 nan 0.000 0.408 212 T N 1.287 115.899 114.554 0.098 0.000 2.880 212 T HA 0.154 4.504 4.350 0.001 0.000 0.279 212 T C 1.090 175.795 174.700 0.008 0.000 0.990 212 T CA -0.544 61.604 62.100 0.080 0.000 0.938 212 T CB 0.930 69.895 68.868 0.162 0.000 1.206 212 T HN 0.398 nan 8.240 nan 0.000 0.573 213 N N 1.082 119.796 118.700 0.024 0.000 2.104 213 N HA -0.139 4.602 4.740 0.001 0.000 0.190 213 N C 0.989 176.485 175.510 -0.023 0.000 1.024 213 N CA 2.094 55.149 53.050 0.008 0.000 0.853 213 N CB -0.319 38.184 38.487 0.027 0.000 1.008 213 N HN 0.842 nan 8.380 nan 0.000 0.424 214 D N -2.225 118.161 120.400 -0.024 0.000 2.469 214 D HA 0.399 5.039 4.640 0.001 0.000 0.213 214 D C -0.409 175.808 176.300 -0.138 0.000 1.135 214 D CA -0.250 53.722 54.000 -0.046 0.000 0.834 214 D CB 0.338 41.149 40.800 0.019 0.000 1.009 214 D HN 0.196 nan 8.370 nan 0.000 0.507 215 A N -0.255 122.444 122.820 -0.202 0.000 2.594 215 A HA 0.606 4.926 4.320 0.001 0.000 0.295 215 A C -1.880 175.469 177.584 -0.391 0.000 1.071 215 A CA -0.927 50.916 52.037 -0.323 0.000 0.685 215 A CB 1.020 19.817 19.000 -0.339 0.000 1.285 215 A HN 0.057 nan 8.150 nan 0.000 0.405 216 Y N 0.174 120.380 120.300 -0.157 0.000 2.320 216 Y HA 0.538 5.088 4.550 0.001 0.000 0.334 216 Y C -0.813 174.897 175.900 -0.317 0.000 1.055 216 Y CA -0.050 57.953 58.100 -0.162 0.000 1.143 216 Y CB 1.024 39.334 38.460 -0.251 0.000 1.193 216 Y HN 0.522 nan 8.280 nan 0.000 0.477 217 Y N 3.533 123.848 120.300 0.025 0.000 2.356 217 Y HA 0.439 4.990 4.550 0.001 0.000 0.334 217 Y C -0.016 175.846 175.900 -0.062 0.000 0.958 217 Y CA -0.934 57.145 58.100 -0.034 0.000 1.196 217 Y CB 0.652 39.103 38.460 -0.015 0.000 1.137 217 Y HN 0.441 nan 8.280 nan 0.000 0.485 218 I N 5.122 125.680 120.570 -0.020 0.000 2.474 218 I HA 0.210 4.381 4.170 0.001 0.000 0.287 218 I C -0.273 175.827 176.117 -0.027 0.000 1.048 218 I CA -0.043 61.230 61.300 -0.044 0.000 1.383 218 I CB 0.742 38.674 38.000 -0.114 0.000 1.412 218 I HN 0.479 nan 8.210 nan 0.000 0.531 219 I N 6.855 127.408 120.570 -0.029 0.000 2.448 219 I HA 0.274 4.444 4.170 0.001 0.000 0.281 219 I C -0.705 175.288 176.117 -0.207 0.000 1.027 219 I CA -0.410 60.847 61.300 -0.072 0.000 1.111 219 I CB 1.594 39.592 38.000 -0.004 0.000 1.236 219 I HN 0.183 nan 8.210 nan 0.000 0.452 220 V N 4.583 124.235 119.914 -0.436 0.000 2.435 220 V HA 0.495 4.615 4.120 0.001 0.000 0.290 220 V C -0.015 175.745 176.094 -0.556 0.000 1.030 220 V CA -0.369 61.363 62.300 -0.948 0.000 0.881 220 V CB 1.936 33.063 31.823 -1.159 0.000 0.983 220 V HN 0.677 nan 8.190 nan 0.000 0.445 221 S N 5.832 121.241 115.700 -0.485 0.000 2.659 221 S HA 0.786 5.257 4.470 0.001 0.000 0.312 221 S C -0.742 173.869 174.600 0.019 0.000 1.114 221 S CA -0.454 57.671 58.200 -0.126 0.000 1.063 221 S CB 0.883 64.081 63.200 -0.003 0.000 0.996 221 S HN 0.512 nan 8.310 nan 0.000 0.478 222 L N 3.281 124.521 121.223 0.028 0.000 2.415 222 L HA 0.437 4.777 4.340 0.001 0.000 0.256 222 L C -1.945 174.982 176.870 0.096 0.000 1.010 222 L CA -2.590 52.322 54.840 0.120 0.000 0.826 222 L CB 2.380 44.489 42.059 0.082 0.000 1.405 222 L HN 0.289 nan 8.230 nan 0.000 0.410 223 P HA -0.163 nan 4.420 nan 0.000 0.217 223 P C -0.631 176.705 177.300 0.060 0.000 1.151 223 P CA 1.455 64.607 63.100 0.087 0.000 0.849 223 P CB -0.009 31.743 31.700 0.087 0.000 0.787 224 D N -2.012 118.418 120.400 0.050 0.000 2.646 224 D HA 0.086 4.726 4.640 0.001 0.000 0.245 224 D C 0.575 176.885 176.300 0.018 0.000 1.099 224 D CA -0.790 53.230 54.000 0.033 0.000 0.849 224 D CB 1.596 42.416 40.800 0.033 0.000 1.448 224 D HN -0.202 nan 8.370 nan 0.000 0.489 225 I N 1.761 122.337 120.570 0.010 0.000 2.493 225 I HA -0.162 4.008 4.170 0.001 0.000 0.254 225 I C 2.092 178.204 176.117 -0.008 0.000 1.160 225 I CA 1.340 62.637 61.300 -0.005 0.000 1.445 225 I CB -0.304 37.695 38.000 -0.003 0.000 1.086 225 I HN 0.624 nan 8.210 nan 0.000 0.433 226 E N -0.074 120.128 120.200 0.003 0.000 2.077 226 E HA -0.232 4.118 4.350 0.001 0.000 0.193 226 E C 2.118 178.722 176.600 0.006 0.000 0.989 226 E CA 1.516 57.920 56.400 0.006 0.000 0.800 226 E CB 0.093 29.801 29.700 0.014 0.000 0.746 226 E HN 0.496 nan 8.360 nan 0.000 0.452 227 E N -0.390 119.816 120.200 0.011 0.000 2.047 227 E HA -0.125 4.226 4.350 0.001 0.000 0.191 227 E C 1.921 178.510 176.600 -0.018 0.000 0.987 227 E CA 0.770 57.180 56.400 0.017 0.000 0.799 227 E CB -0.421 29.304 29.700 0.041 0.000 0.752 227 E HN 0.531 nan 8.360 nan 0.000 0.449 228 A N 0.578 123.370 122.820 -0.047 0.000 1.908 228 A HA -0.145 4.176 4.320 0.001 0.000 0.218 228 A C 2.330 179.840 177.584 -0.124 0.000 1.181 228 A CA 1.715 53.676 52.037 -0.127 0.000 0.627 228 A CB -0.666 18.262 19.000 -0.120 0.000 0.818 228 A HN 0.399 nan 8.150 nan 0.000 0.445 229 L N -1.012 120.171 121.223 -0.067 0.000 2.093 229 L HA -0.148 4.193 4.340 0.001 0.000 0.208 229 L C 2.610 179.462 176.870 -0.030 0.000 1.085 229 L CA 1.794 56.604 54.840 -0.050 0.000 0.755 229 L CB -0.301 41.744 42.059 -0.024 0.000 0.904 229 L HN 0.424 nan 8.230 nan 0.000 0.435 230 K N -0.017 120.377 120.400 -0.011 0.000 2.097 230 K HA -0.236 4.085 4.320 0.001 0.000 0.205 230 K C 2.069 178.681 176.600 0.020 0.000 1.050 230 K CA 1.404 57.702 56.287 0.019 0.000 0.938 230 K CB 0.171 32.692 32.500 0.035 0.000 0.718 230 K HN 0.089 nan 8.250 nan 0.000 0.442 231 E N 0.339 120.528 120.200 -0.018 0.000 2.046 231 E HA -0.125 4.226 4.350 0.001 0.000 0.190 231 E C 1.751 178.309 176.600 -0.070 0.000 0.982 231 E CA 0.941 57.328 56.400 -0.021 0.000 0.800 231 E CB -0.299 29.355 29.700 -0.076 0.000 0.756 231 E HN 0.095 nan 8.360 nan 0.000 0.449 232 V N 0.204 120.023 119.914 -0.160 0.000 2.392 232 V HA -0.262 3.858 4.120 0.001 0.000 0.249 232 V C 1.935 178.005 176.094 -0.040 0.000 1.059 232 V CA 2.513 64.725 62.300 -0.146 0.000 1.051 232 V CB -0.585 31.136 31.823 -0.170 0.000 0.658 232 V HN 0.444 nan 8.190 nan 0.000 0.455 233 T N -0.381 114.169 114.554 -0.007 0.000 2.777 233 T HA -0.168 4.183 4.350 0.001 0.000 0.266 233 T C 1.993 176.738 174.700 0.075 0.000 1.040 233 T CA 1.643 63.763 62.100 0.034 0.000 1.141 233 T CB -0.281 68.619 68.868 0.054 0.000 0.868 233 T HN 0.440 nan 8.240 nan 0.000 0.444 234 R N 0.782 121.350 120.500 0.114 0.000 2.081 234 R HA -0.096 4.244 4.340 0.001 0.000 0.235 234 R C 2.330 178.831 176.300 0.334 0.000 1.131 234 R CA 1.212 57.447 56.100 0.225 0.000 0.960 234 R CB -0.019 30.432 30.300 0.253 0.000 0.856 234 R HN 0.301 nan 8.270 nan 0.000 0.436 235 E N -0.304 120.047 120.200 0.252 0.000 2.047 235 E HA -0.123 4.228 4.350 0.001 0.000 0.191 235 E C 1.976 178.738 176.600 0.269 0.000 0.987 235 E CA 1.610 58.185 56.400 0.292 0.000 0.799 235 E CB -0.423 29.402 29.700 0.208 0.000 0.752 235 E HN 0.325 nan 8.360 nan 0.000 0.449 236 T N 1.390 116.022 114.554 0.131 0.000 2.720 236 T HA -0.116 4.235 4.350 0.001 0.000 0.268 236 T C 2.113 176.898 174.700 0.141 0.000 1.037 236 T CA 1.276 63.424 62.100 0.081 0.000 1.144 236 T CB -0.199 68.663 68.868 -0.009 0.000 0.864 236 T HN -0.035 nan 8.240 nan 0.000 0.444 237 V N -0.593 119.358 119.914 0.062 0.000 2.379 237 V HA -0.106 4.014 4.120 0.001 0.000 0.245 237 V C 2.034 178.077 176.094 -0.086 0.000 1.044 237 V CA 1.251 63.476 62.300 -0.125 0.000 1.036 237 V CB -0.621 30.970 31.823 -0.388 0.000 0.664 237 V HN 0.608 nan 8.190 nan 0.000 0.453 238 W N -0.916 120.492 121.300 0.179 0.000 2.388 238 W HA -0.158 4.503 4.660 0.001 0.000 0.294 238 W C 2.351 178.969 176.519 0.165 0.000 1.212 238 W CA 1.140 58.604 57.345 0.198 0.000 1.271 238 W CB -0.433 29.142 29.460 0.191 0.000 1.126 238 W HN 0.254 nan 8.180 nan 0.000 0.535 239 F N 0.786 120.890 119.950 0.257 0.000 2.095 239 F HA -0.247 4.280 4.527 0.001 0.000 0.298 239 F C 2.029 177.907 175.800 0.129 0.000 1.104 239 F CA 1.965 60.042 58.000 0.127 0.000 1.232 239 F CB -0.591 38.449 39.000 0.066 0.000 0.987 239 F HN -0.233 nan 8.300 nan 0.000 0.475 240 I N -0.062 120.748 120.570 0.401 0.000 2.315 240 I HA -0.254 3.916 4.170 0.001 0.000 0.248 240 I C 2.519 178.737 176.117 0.169 0.000 1.117 240 I CA 1.092 62.594 61.300 0.337 0.000 1.404 240 I CB -0.627 37.484 38.000 0.185 0.000 1.071 240 I HN 0.280 nan 8.210 nan 0.000 0.419 241 Q N 1.618 121.481 119.800 0.104 0.000 2.084 241 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 241 Q C 2.275 178.348 176.000 0.122 0.000 0.978 241 Q CA 1.712 57.562 55.803 0.079 0.000 0.844 241 Q CB -0.012 28.749 28.738 0.038 0.000 0.898 241 Q HN 0.474 nan 8.270 nan 0.000 0.426 242 R N -0.436 120.138 120.500 0.123 0.000 2.057 242 R HA 0.028 4.368 4.340 0.001 0.000 0.229 242 R C 2.519 178.787 176.300 -0.053 0.000 1.136 242 R CA 0.996 57.120 56.100 0.040 0.000 0.952 242 R CB -0.206 30.083 30.300 -0.018 0.000 0.848 242 R HN 0.177 nan 8.270 nan 0.000 0.430 243 R N 0.851 121.258 120.500 -0.154 0.000 2.152 243 R HA -0.101 4.240 4.340 0.001 0.000 0.232 243 R C 1.495 177.794 176.300 -0.001 0.000 1.117 243 R CA 1.180 57.149 56.100 -0.219 0.000 0.981 243 R CB 0.007 29.952 30.300 -0.592 0.000 0.870 243 R HN 0.234 nan 8.270 nan 0.000 0.451 244 K N -0.672 119.790 120.400 0.103 0.000 2.373 244 K HA 0.111 4.431 4.320 0.001 0.000 0.200 244 K C -0.077 176.563 176.600 0.067 0.000 1.054 244 K CA 0.149 56.508 56.287 0.121 0.000 1.065 244 K CB 0.966 33.554 32.500 0.146 0.000 0.886 244 K HN -0.064 nan 8.250 nan 0.000 0.546 245 T N 2.163 116.751 114.554 0.056 0.000 3.946 245 T HA -0.170 4.181 4.350 0.001 0.000 0.356 245 T C 0.051 174.782 174.700 0.051 0.000 0.758 245 T CA 1.004 63.136 62.100 0.053 0.000 1.911 245 T CB -2.029 66.862 68.868 0.038 0.000 1.835 245 T HN 0.491 nan 8.240 nan 0.000 0.807 246 I N -2.923 117.677 120.570 0.049 0.000 2.863 246 I HA 0.801 4.971 4.170 0.001 0.000 0.311 246 I C -2.568 173.570 176.117 0.036 0.000 1.026 246 I CA -3.450 57.870 61.300 0.033 0.000 1.077 246 I CB 1.626 39.635 38.000 0.015 0.000 1.262 246 I HN -0.253 nan 8.210 nan 0.000 0.461 247 P HA 0.055 nan 4.420 nan 0.000 0.269 247 P C 0.217 177.530 177.300 0.023 0.000 1.215 247 P CA -0.053 63.078 63.100 0.052 0.000 0.780 247 P CB 0.380 32.110 31.700 0.049 0.000 0.898 248 F N 2.393 122.264 119.950 -0.131 0.000 2.087 248 F HA -0.298 4.230 4.527 0.001 0.000 0.299 248 F C 2.209 177.915 175.800 -0.158 0.000 1.100 248 F CA 2.778 60.610 58.000 -0.279 0.000 1.226 248 F CB -1.006 37.760 39.000 -0.390 0.000 0.983 248 F HN 0.367 nan 8.300 nan 0.000 0.479 249 T N -2.751 111.814 114.554 0.017 0.000 2.881 249 T HA -0.169 4.181 4.350 0.001 0.000 0.270 249 T C 1.501 176.177 174.700 -0.040 0.000 1.068 249 T CA 1.692 63.808 62.100 0.027 0.000 1.131 249 T CB -0.709 68.227 68.868 0.113 0.000 0.871 249 T HN 0.287 nan 8.240 nan 0.000 0.479 250 D N 1.943 122.308 120.400 -0.059 0.000 2.123 250 D HA 0.193 4.834 4.640 0.001 0.000 0.200 250 D C 2.503 178.737 176.300 -0.109 0.000 0.976 250 D CA 1.275 55.236 54.000 -0.065 0.000 0.831 250 D CB -0.570 40.207 40.800 -0.038 0.000 0.974 250 D HN 0.548 nan 8.370 nan 0.000 0.469 251 A N -0.034 122.682 122.820 -0.173 0.000 1.908 251 A HA -0.169 4.151 4.320 0.001 0.000 0.218 251 A C 1.153 178.609 177.584 -0.213 0.000 1.181 251 A CA 0.914 52.824 52.037 -0.212 0.000 0.627 251 A CB -0.777 18.036 19.000 -0.312 0.000 0.818 251 A HN 0.274 nan 8.150 nan 0.000 0.445 255 A N -0.493 122.264 122.820 -0.104 0.000 1.933 255 A HA -0.110 4.210 4.320 0.001 0.000 0.218 255 A C 2.229 179.756 177.584 -0.094 0.000 1.175 255 A CA 2.183 54.168 52.037 -0.088 0.000 0.628 255 A CB -0.771 18.198 19.000 -0.052 0.000 0.814 255 A HN 0.455 nan 8.150 nan 0.000 0.444 256 S N -0.774 114.848 115.700 -0.130 0.000 2.399 256 S HA -0.061 4.409 4.470 0.001 0.000 0.231 256 S C 1.748 176.290 174.600 -0.096 0.000 1.022 256 S CA 1.442 59.559 58.200 -0.138 0.000 0.983 256 S CB -0.363 62.712 63.200 -0.210 0.000 0.803 256 S HN 0.521 nan 8.310 nan 0.000 0.480 257 L N 0.359 121.533 121.223 -0.083 0.000 2.298 257 L HA 0.127 4.467 4.340 0.001 0.000 0.209 257 L C 2.346 179.202 176.870 -0.023 0.000 1.084 257 L CA 1.117 55.926 54.840 -0.052 0.000 0.816 257 L CB -0.179 41.853 42.059 -0.045 0.000 0.967 257 L HN 0.402 nan 8.230 nan 0.000 0.460 258 S N -2.206 113.474 115.700 -0.033 0.000 2.554 258 S HA 0.173 4.643 4.470 0.001 0.000 0.227 258 S C 0.510 175.067 174.600 -0.070 0.000 1.050 258 S CA -0.336 57.857 58.200 -0.013 0.000 0.927 258 S CB 0.214 63.386 63.200 -0.047 0.000 0.859 258 S HN -0.040 nan 8.310 nan 0.000 0.494 259 V N 3.528 123.390 119.914 -0.088 0.000 2.465 259 V HA 0.407 4.528 4.120 0.001 0.000 0.279 259 V C -0.847 175.202 176.094 -0.075 0.000 1.045 259 V CA -0.612 61.626 62.300 -0.102 0.000 0.938 259 V CB 1.341 33.106 31.823 -0.097 0.000 0.986 259 V HN 0.344 nan 8.190 nan 0.000 0.467 260 D N 3.950 124.303 120.400 -0.080 0.000 2.443 260 D HA 0.281 4.921 4.640 0.001 0.000 0.221 260 D C -0.236 176.042 176.300 -0.036 0.000 1.097 260 D CA -0.066 53.907 54.000 -0.046 0.000 0.865 260 D CB 1.857 42.640 40.800 -0.027 0.000 1.034 260 D HN 0.233 nan 8.370 nan 0.000 0.511 261 V N 1.965 121.862 119.914 -0.029 0.000 2.555 261 V HA 0.591 4.711 4.120 0.001 0.000 0.286 261 V C 1.101 177.192 176.094 -0.006 0.000 1.044 261 V CA 0.048 62.336 62.300 -0.020 0.000 1.026 261 V CB 1.345 33.154 31.823 -0.022 0.000 0.981 261 V HN 0.640 nan 8.190 nan 0.000 0.480 262 G N 4.498 113.299 108.800 0.003 0.000 2.911 262 G HA2 0.689 4.649 3.960 0.001 0.000 0.299 262 G HA3 0.689 4.649 3.960 0.001 0.000 0.299 262 G C -1.624 173.274 174.900 -0.004 0.000 1.283 262 G CA -0.638 44.465 45.100 0.006 0.000 0.805 262 G HN 0.364 nan 8.290 nan 0.000 0.548 263 I N 0.776 121.343 120.570 -0.006 0.000 2.509 263 I HA 0.420 4.591 4.170 0.001 0.000 0.293 263 I C 0.718 176.826 176.117 -0.015 0.000 1.020 263 I CA -0.485 60.807 61.300 -0.014 0.000 1.088 263 I CB 1.532 39.524 38.000 -0.013 0.000 1.267 263 I HN 0.454 nan 8.210 nan 0.000 0.430 264 S N 3.823 119.512 115.700 -0.018 0.000 2.371 264 S HA 0.054 4.524 4.470 0.001 0.000 0.219 264 S C 0.180 174.778 174.600 -0.003 0.000 1.040 264 S CA 0.522 58.712 58.200 -0.016 0.000 0.958 264 S CB 0.302 63.490 63.200 -0.020 0.000 0.860 264 S HN 0.779 nan 8.310 nan 0.000 0.487 265 Q N -0.816 118.985 119.800 0.002 0.000 2.472 265 Q HA 0.538 4.879 4.340 0.001 0.000 0.281 265 Q C -1.234 174.777 176.000 0.017 0.000 0.997 265 Q CA -0.481 55.331 55.803 0.015 0.000 0.828 265 Q CB 0.825 29.583 28.738 0.034 0.000 1.443 265 Q HN 0.125 nan 8.270 nan 0.000 0.390 266 L N 1.471 122.708 121.223 0.023 0.000 3.014 266 L HA 0.341 4.681 4.340 0.001 0.000 0.263 266 L C 0.581 177.477 176.870 0.043 0.000 1.207 266 L CA 0.079 54.935 54.840 0.027 0.000 1.017 266 L CB 1.010 43.080 42.059 0.018 0.000 1.360 266 L HN 0.742 nan 8.230 nan 0.000 0.560 267 V N -5.757 114.191 119.914 0.058 0.000 3.562 267 V HA 0.361 4.481 4.120 0.001 0.000 0.270 267 V C 0.783 176.938 176.094 0.101 0.000 1.418 267 V CA -0.244 62.105 62.300 0.082 0.000 1.033 267 V CB 0.019 31.897 31.823 0.091 0.000 0.820 267 V HN 0.218 nan 8.190 nan 0.000 0.441 268 N N 1.990 120.746 118.700 0.094 0.000 2.434 268 N HA 0.405 5.146 4.740 0.001 0.000 0.266 268 N C -2.023 173.547 175.510 0.099 0.000 1.223 268 N CA -1.736 51.379 53.050 0.108 0.000 0.972 268 N CB 0.895 39.446 38.487 0.107 0.000 1.207 268 N HN 0.050 nan 8.380 nan 0.000 0.525 269 P HA -0.032 nan 4.420 nan 0.000 0.218 269 P C -0.403 176.958 177.300 0.102 0.000 1.149 269 P CA 1.258 64.419 63.100 0.101 0.000 0.817 269 P CB 0.241 32.009 31.700 0.113 0.000 0.785 270 A N 0.003 122.890 122.820 0.112 0.000 2.301 270 A HA 0.433 4.753 4.320 0.001 0.000 0.312 270 A C 0.142 177.767 177.584 0.069 0.000 1.182 270 A CA -0.456 51.643 52.037 0.103 0.000 0.826 270 A CB 0.532 19.611 19.000 0.132 0.000 1.134 270 A HN -0.169 nan 8.150 nan 0.000 0.501 271 K N 1.469 121.897 120.400 0.046 0.000 2.110 271 K HA 0.543 4.863 4.320 0.001 0.000 0.263 271 K C -0.655 175.939 176.600 -0.010 0.000 0.975 271 K CA -0.193 56.107 56.287 0.022 0.000 0.895 271 K CB 1.339 33.849 32.500 0.017 0.000 1.060 271 K HN 0.587 nan 8.250 nan 0.000 0.448 272 T N 1.068 115.609 114.554 -0.021 0.000 2.791 272 T HA 0.502 4.853 4.350 0.001 0.000 0.288 272 T C -0.319 174.343 174.700 -0.064 0.000 0.999 272 T CA -0.641 61.425 62.100 -0.057 0.000 0.952 272 T CB 1.351 70.195 68.868 -0.039 0.000 0.938 272 T HN 0.603 nan 8.240 nan 0.000 0.444 273 A N 3.889 126.647 122.820 -0.104 0.000 2.282 273 A HA 0.874 5.194 4.320 0.001 0.000 0.319 273 A C -0.041 177.488 177.584 -0.092 0.000 1.121 273 A CA -0.822 51.161 52.037 -0.090 0.000 0.836 273 A CB 0.779 19.717 19.000 -0.105 0.000 1.146 273 A HN 0.862 nan 8.150 nan 0.000 0.494 274 K N -0.529 119.844 120.400 -0.046 0.000 2.512 274 K HA 0.814 5.134 4.320 0.001 0.000 0.263 274 K C -1.070 175.531 176.600 0.001 0.000 0.966 274 K CA -0.646 55.637 56.287 -0.006 0.000 0.851 274 K CB 2.315 34.858 32.500 0.071 0.000 1.395 274 K HN 0.967 nan 8.250 nan 0.000 0.440 275 A N 1.665 124.483 122.820 -0.005 0.000 2.359 275 A HA 0.497 4.817 4.320 0.001 0.000 0.303 275 A C -1.181 176.322 177.584 -0.134 0.000 1.066 275 A CA -0.852 51.151 52.037 -0.057 0.000 0.730 275 A CB 1.350 20.299 19.000 -0.084 0.000 1.211 275 A HN 0.758 nan 8.150 nan 0.000 0.439 276 R N 3.019 123.391 120.500 -0.214 0.000 2.202 276 R HA 0.548 4.889 4.340 0.001 0.000 0.334 276 R C -1.346 174.735 176.300 -0.365 0.000 1.036 276 R CA -0.260 55.523 56.100 -0.529 0.000 0.878 276 R CB 0.189 30.205 30.300 -0.473 0.000 1.067 276 R HN 0.662 nan 8.270 nan 0.000 0.457 277 I N 8.127 128.481 120.570 -0.361 0.000 2.330 277 I HA 0.305 4.475 4.170 0.001 0.000 0.286 277 I C -1.950 174.049 176.117 -0.197 0.000 1.025 277 I CA -2.455 58.720 61.300 -0.208 0.000 1.197 277 I CB 1.686 39.624 38.000 -0.103 0.000 1.358 277 I HN 0.451 nan 8.210 nan 0.000 0.467 278 P HA 0.144 nan 4.420 nan 0.000 0.275 278 P C -0.054 177.022 177.300 -0.374 0.000 1.227 278 P CA -0.374 62.474 63.100 -0.420 0.000 0.781 278 P CB 1.254 32.534 31.700 -0.700 0.000 0.906 279 K N 1.679 121.970 120.400 -0.181 0.000 2.283 279 K HA -0.144 4.176 4.320 0.001 0.000 0.202 279 K C 1.878 178.499 176.600 0.035 0.000 1.048 279 K CA 1.442 57.768 56.287 0.065 0.000 0.948 279 K CB -0.606 31.893 32.500 -0.001 0.000 0.742 279 K HN 0.568 nan 8.250 nan 0.000 0.458 280 Y N 0.511 120.815 120.300 0.008 0.000 2.384 280 Y HA -0.154 4.396 4.550 0.001 0.000 0.289 280 Y C 1.602 177.450 175.900 -0.087 0.000 1.152 280 Y CA 0.660 58.748 58.100 -0.020 0.000 1.258 280 Y CB -1.038 37.400 38.460 -0.037 0.000 0.979 280 Y HN 0.089 nan 8.280 nan 0.000 0.549 281 I N -3.385 116.919 120.570 -0.443 0.000 3.001 281 I HA -0.022 4.148 4.170 0.001 0.000 0.268 281 I C 0.775 176.573 176.117 -0.532 0.000 1.267 281 I CA 1.070 62.078 61.300 -0.486 0.000 1.472 281 I CB -0.506 37.046 38.000 -0.747 0.000 1.089 281 I HN 0.074 nan 8.210 nan 0.000 0.468 282 F N 1.720 121.699 119.950 0.049 0.000 2.694 282 F HA 0.248 4.775 4.527 0.001 0.000 0.292 282 F C 1.294 177.134 175.800 0.067 0.000 1.121 282 F CA 0.403 58.439 58.000 0.060 0.000 1.352 282 F CB -0.251 38.798 39.000 0.082 0.000 1.107 282 F HN 0.179 nan 8.300 nan 0.000 0.597 283 T N 0.000 114.686 114.554 0.219 0.000 3.816 283 T HA 0.000 4.350 4.350 0.001 0.000 0.228 283 T CA 0.000 62.198 62.100 0.164 0.000 1.349 283 T CB 0.000 68.966 68.868 0.164 0.000 0.612 283 T HN 0.000 nan 8.240 nan 0.000 0.658