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 9gaa_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNKPIVLSTW NFGLHANVEA WKVLSKGGKA LDAVEKGVRL VEDDPTERSV DATA SEQUENCE GYGGRPDRDG RVTLDACIMD ENYNIGSVAC MEHIKNPISV ARAVMEKTPH DATA SEQUENCE VMLVGDGALE FALSQGFKKE NLLTAESEKE WKEWLXXXXX XXXXXXXXXD DATA SEQUENCE AIGMIALDAQ GNLSGACTTS GMAYKMHGRV GDSPIIGAGL FVDNEIGAAT DATA SEQUENCE ATGHGEEVIR TVGTHLVVEL MNQGRTPQQA CKEAVERIVK IVNRRGKNLK DATA SEQUENCE DIQVGFIALN KKGEYGAYCI QDGFNFAVHD QKGNRLETPG FAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.739 174.700 0.065 0.000 1.109 2 T CA 0.000 62.130 62.100 0.050 0.000 1.349 2 T CB 0.000 68.893 68.868 0.041 0.000 0.612 3 N N 3.170 121.921 118.700 0.085 0.000 2.420 3 N HA 0.520 5.260 4.740 -0.001 0.000 0.249 3 N C -0.698 174.881 175.510 0.115 0.000 1.033 3 N CA -0.420 52.695 53.050 0.109 0.000 0.944 3 N CB 0.159 38.728 38.487 0.137 0.000 1.113 3 N HN 0.768 nan 8.380 nan 0.000 0.502 4 K N 2.242 122.708 120.400 0.110 0.000 2.562 4 K HA 0.529 4.849 4.320 -0.001 0.000 0.267 4 K C -3.220 173.439 176.600 0.098 0.000 0.938 4 K CA -1.480 54.867 56.287 0.100 0.000 0.840 4 K CB 1.804 34.338 32.500 0.056 0.000 1.390 4 K HN 0.167 nan 8.250 nan 0.000 0.428 5 P HA 0.257 nan 4.420 nan 0.000 0.272 5 P C -0.735 176.742 177.300 0.295 0.000 1.230 5 P CA -0.360 62.795 63.100 0.091 0.000 0.788 5 P CB 0.964 32.601 31.700 -0.104 0.000 0.949 6 I N 0.101 120.822 120.570 0.251 0.000 2.775 6 I HA 0.368 4.538 4.170 -0.001 0.000 0.295 6 I C -1.641 174.587 176.117 0.184 0.000 1.287 6 I CA -1.000 60.451 61.300 0.251 0.000 1.029 6 I CB 2.276 40.363 38.000 0.145 0.000 1.282 6 I HN 0.050 nan 8.210 nan 0.000 0.426 7 V N 6.593 126.608 119.914 0.168 0.000 2.656 7 V HA 0.614 4.734 4.120 -0.001 0.000 0.307 7 V C -0.517 175.614 176.094 0.062 0.000 1.051 7 V CA -0.675 61.700 62.300 0.125 0.000 0.893 7 V CB 1.559 33.476 31.823 0.157 0.000 0.999 7 V HN 0.531 nan 8.190 nan 0.000 0.426 8 L N 3.176 124.433 121.223 0.057 0.000 2.370 8 L HA 0.946 5.286 4.340 -0.001 0.000 0.266 8 L C -0.123 176.814 176.870 0.113 0.000 1.002 8 L CA -0.433 54.452 54.840 0.076 0.000 0.818 8 L CB 2.273 44.372 42.059 0.066 0.000 1.325 8 L HN 0.913 nan 8.230 nan 0.000 0.418 9 S N -0.949 114.844 115.700 0.154 0.000 2.579 9 S HA 0.609 5.079 4.470 -0.001 0.000 0.272 9 S C -0.463 174.271 174.600 0.223 0.000 1.141 9 S CA -0.724 57.577 58.200 0.168 0.000 0.843 9 S CB 1.883 65.165 63.200 0.135 0.000 1.122 9 S HN 0.689 nan 8.310 nan 0.000 0.468 10 T N -0.611 114.113 114.554 0.282 0.000 2.897 10 T HA 0.533 4.883 4.350 -0.001 0.000 0.294 10 T C -0.195 174.697 174.700 0.320 0.000 1.004 10 T CA -0.196 62.072 62.100 0.281 0.000 1.106 10 T CB -0.769 68.323 68.868 0.374 0.000 0.949 10 T HN 1.013 nan 8.240 nan 0.000 0.520 11 W N 1.285 122.492 121.300 -0.155 0.000 3.078 11 W HA -0.266 4.394 4.660 -0.001 0.000 0.276 11 W C 1.067 177.429 176.519 -0.260 0.000 0.557 11 W CA 0.386 57.520 57.345 -0.351 0.000 0.459 11 W CB -1.139 28.013 29.460 -0.513 0.000 2.859 11 W HN 0.733 nan 8.180 nan 0.000 0.416 12 N N 0.289 118.978 118.700 -0.018 0.000 2.120 12 N HA -0.133 4.607 4.740 -0.001 0.000 0.188 12 N C 1.216 176.690 175.510 -0.061 0.000 1.024 12 N CA 2.171 55.180 53.050 -0.067 0.000 0.852 12 N CB -0.576 37.874 38.487 -0.062 0.000 1.003 12 N HN 0.398 nan 8.380 nan 0.000 0.424 13 F N -0.133 119.766 119.950 -0.086 0.000 2.494 13 F HA 0.265 4.792 4.527 -0.001 0.000 0.298 13 F C 1.988 177.628 175.800 -0.267 0.000 1.106 13 F CA 0.103 57.983 58.000 -0.200 0.000 1.452 13 F CB -1.587 37.418 39.000 0.009 0.000 1.085 13 F HN -0.069 nan 8.300 nan 0.000 0.569 14 G N 1.262 110.236 108.800 0.291 0.000 2.470 14 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.220 14 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.220 14 G C 1.780 176.645 174.900 -0.059 0.000 1.121 14 G CA 0.715 45.890 45.100 0.124 0.000 0.766 14 G HN 0.472 nan 8.290 nan 0.000 0.553 15 L N -0.028 121.062 121.223 -0.222 0.000 2.027 15 L HA -0.065 4.274 4.340 -0.001 0.000 0.206 15 L C 2.874 179.697 176.870 -0.079 0.000 1.074 15 L CA 1.034 55.772 54.840 -0.170 0.000 0.745 15 L CB -0.412 41.556 42.059 -0.152 0.000 0.898 15 L HN 0.248 nan 8.230 nan 0.000 0.433 16 H N -0.386 118.730 119.070 0.076 0.000 2.326 16 H HA -0.039 4.516 4.556 -0.001 0.000 0.301 16 H C 2.289 177.660 175.328 0.072 0.000 1.081 16 H CA 1.170 57.260 56.048 0.070 0.000 1.334 16 H CB -0.766 29.036 29.762 0.067 0.000 1.385 16 H HN 0.328 nan 8.280 nan 0.000 0.504 17 A N 1.705 124.567 122.820 0.070 0.000 1.908 17 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 17 A C 2.271 179.906 177.584 0.084 0.000 1.181 17 A CA 1.894 53.963 52.037 0.053 0.000 0.627 17 A CB -0.512 18.484 19.000 -0.007 0.000 0.818 17 A HN 0.345 nan 8.150 nan 0.000 0.445 18 N N -0.034 118.722 118.700 0.093 0.000 2.166 18 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 18 N C 1.564 177.204 175.510 0.217 0.000 1.019 18 N CA 1.437 54.577 53.050 0.149 0.000 0.856 18 N CB -0.522 38.051 38.487 0.143 0.000 0.993 18 N HN 0.263 nan 8.380 nan 0.000 0.426 19 V N 1.453 121.494 119.914 0.212 0.000 2.343 19 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 19 V C 2.099 178.306 176.094 0.188 0.000 1.051 19 V CA 1.465 63.902 62.300 0.229 0.000 1.036 19 V CB -0.365 31.568 31.823 0.184 0.000 0.654 19 V HN 0.256 nan 8.190 nan 0.000 0.451 20 E N 0.532 120.816 120.200 0.139 0.000 2.077 20 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 20 E C 2.362 179.015 176.600 0.088 0.000 0.989 20 E CA 1.568 58.027 56.400 0.099 0.000 0.800 20 E CB -0.699 29.045 29.700 0.074 0.000 0.746 20 E HN 0.571 nan 8.360 nan 0.000 0.452 21 A N 1.229 124.110 122.820 0.102 0.000 1.933 21 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 21 A C 2.067 179.700 177.584 0.083 0.000 1.175 21 A CA 1.141 53.228 52.037 0.083 0.000 0.628 21 A CB -1.115 17.946 19.000 0.102 0.000 0.814 21 A HN 0.476 nan 8.150 nan 0.000 0.444 22 W N 0.932 122.158 121.300 -0.123 0.000 2.374 22 W HA -0.147 4.513 4.660 -0.001 0.000 0.288 22 W C 1.721 178.164 176.519 -0.128 0.000 1.218 22 W CA 1.650 58.857 57.345 -0.230 0.000 1.245 22 W CB -0.065 29.108 29.460 -0.479 0.000 1.126 22 W HN 0.359 nan 8.180 nan 0.000 0.545 23 K N -0.258 120.153 120.400 0.019 0.000 2.152 23 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 23 K C 1.714 178.237 176.600 -0.129 0.000 1.048 23 K CA 1.617 57.876 56.287 -0.046 0.000 0.933 23 K CB -0.382 32.126 32.500 0.014 0.000 0.721 23 K HN 0.054 nan 8.250 nan 0.000 0.447 24 V N 1.281 121.118 119.914 -0.128 0.000 2.331 24 V HA -0.164 3.956 4.120 -0.001 0.000 0.242 24 V C 2.133 178.087 176.094 -0.232 0.000 1.034 24 V CA 1.270 63.488 62.300 -0.138 0.000 1.027 24 V CB -0.305 31.468 31.823 -0.083 0.000 0.667 24 V HN 0.223 nan 8.190 nan 0.000 0.457 25 L N 1.052 122.089 121.223 -0.311 0.000 2.017 25 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 25 L C 2.682 179.156 176.870 -0.660 0.000 1.073 25 L CA 1.966 56.544 54.840 -0.437 0.000 0.745 25 L CB -0.949 40.832 42.059 -0.463 0.000 0.894 25 L HN 0.546 nan 8.230 nan 0.000 0.432 26 S N -0.827 114.260 115.700 -1.021 0.000 2.493 26 S HA -0.125 4.345 4.470 -0.001 0.000 0.243 26 S C 1.511 175.870 174.600 -0.402 0.000 0.991 26 S CA 0.858 58.537 58.200 -0.869 0.000 0.957 26 S CB -0.234 62.450 63.200 -0.860 0.000 0.756 26 S HN 0.322 nan 8.310 nan 0.000 0.521 27 K N 0.789 121.008 120.400 -0.302 0.000 2.440 27 K HA 0.306 4.625 4.320 -0.001 0.000 0.206 27 K C 1.080 177.588 176.600 -0.154 0.000 1.025 27 K CA 0.413 56.592 56.287 -0.180 0.000 1.135 27 K CB 0.018 32.438 32.500 -0.134 0.000 0.856 27 K HN 0.514 nan 8.250 nan 0.000 0.502 28 G N 1.448 110.136 108.800 -0.186 0.000 2.198 28 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 28 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 28 G C 0.479 175.311 174.900 -0.113 0.000 1.025 28 G CA 0.164 45.182 45.100 -0.137 0.000 0.769 28 G HN 0.480 nan 8.290 nan 0.000 0.507 29 G N -0.653 108.069 108.800 -0.129 0.000 2.572 29 G HA2 0.529 4.489 3.960 -0.001 0.000 0.261 29 G HA3 0.529 4.489 3.960 -0.001 0.000 0.261 29 G C 0.293 175.140 174.900 -0.088 0.000 1.197 29 G CA -0.456 44.585 45.100 -0.099 0.000 0.870 29 G HN 0.492 nan 8.290 nan 0.000 0.548 30 K N 0.338 120.700 120.400 -0.064 0.000 2.382 30 K HA 0.287 4.606 4.320 -0.001 0.000 0.275 30 K C 1.452 178.022 176.600 -0.052 0.000 1.009 30 K CA 0.306 56.561 56.287 -0.054 0.000 0.970 30 K CB 1.161 33.636 32.500 -0.042 0.000 0.934 30 K HN 0.447 nan 8.250 nan 0.000 0.479 31 A N 3.231 126.023 122.820 -0.047 0.000 1.940 31 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 31 A C 1.912 179.479 177.584 -0.028 0.000 1.176 31 A CA 1.411 53.426 52.037 -0.036 0.000 0.631 31 A CB -0.445 18.535 19.000 -0.034 0.000 0.814 31 A HN 0.707 nan 8.150 nan 0.000 0.446 32 L N 0.194 121.398 121.223 -0.031 0.000 2.012 32 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 32 L C 1.688 178.551 176.870 -0.012 0.000 1.073 32 L CA 2.514 57.340 54.840 -0.022 0.000 0.748 32 L CB -0.613 41.432 42.059 -0.024 0.000 0.891 32 L HN 0.386 nan 8.230 nan 0.000 0.431 33 D N -0.594 119.796 120.400 -0.017 0.000 2.149 33 D HA -0.087 4.552 4.640 -0.001 0.000 0.201 33 D C 2.154 178.449 176.300 -0.010 0.000 0.972 33 D CA 1.322 55.315 54.000 -0.012 0.000 0.835 33 D CB -0.050 40.738 40.800 -0.021 0.000 0.966 33 D HN 0.478 nan 8.370 nan 0.000 0.476 34 A N 1.145 123.955 122.820 -0.018 0.000 1.902 34 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 34 A C 2.501 180.093 177.584 0.013 0.000 1.181 34 A CA 2.009 54.041 52.037 -0.009 0.000 0.623 34 A CB -0.768 18.219 19.000 -0.021 0.000 0.818 34 A HN 0.236 nan 8.150 nan 0.000 0.443 35 V N -1.926 117.995 119.914 0.012 0.000 2.548 35 V HA -0.153 3.966 4.120 -0.001 0.000 0.249 35 V C 2.137 178.243 176.094 0.020 0.000 1.055 35 V CA 2.153 64.466 62.300 0.021 0.000 1.065 35 V CB -0.849 30.985 31.823 0.019 0.000 0.681 35 V HN 0.679 nan 8.190 nan 0.000 0.462 36 E N 0.521 120.731 120.200 0.017 0.000 2.072 36 E HA -0.239 4.111 4.350 -0.001 0.000 0.190 36 E C 2.295 178.910 176.600 0.024 0.000 0.982 36 E CA 1.047 57.461 56.400 0.024 0.000 0.803 36 E CB -0.168 29.550 29.700 0.029 0.000 0.755 36 E HN 0.467 nan 8.360 nan 0.000 0.453 37 K N 0.436 120.848 120.400 0.020 0.000 2.032 37 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 37 K C 2.060 178.675 176.600 0.025 0.000 1.048 37 K CA 1.555 57.855 56.287 0.021 0.000 0.927 37 K CB -0.757 31.751 32.500 0.014 0.000 0.712 37 K HN 0.280 nan 8.250 nan 0.000 0.441 38 G N 0.638 109.454 108.800 0.027 0.000 2.404 38 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.215 38 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.215 38 G C 1.538 176.440 174.900 0.003 0.000 1.174 38 G CA 1.298 46.416 45.100 0.030 0.000 0.780 38 G HN 0.288 nan 8.290 nan 0.000 0.537 39 V N -1.654 118.257 119.914 -0.005 0.000 2.871 39 V HA 0.150 4.269 4.120 -0.001 0.000 0.256 39 V C 2.439 178.510 176.094 -0.037 0.000 1.082 39 V CA 1.374 63.650 62.300 -0.040 0.000 1.105 39 V CB -0.497 31.311 31.823 -0.025 0.000 0.713 39 V HN 0.253 nan 8.190 nan 0.000 0.473 40 R N -0.225 120.273 120.500 -0.003 0.000 2.120 40 R HA -0.033 4.307 4.340 -0.001 0.000 0.234 40 R C 2.243 178.549 176.300 0.011 0.000 1.123 40 R CA 1.683 57.791 56.100 0.012 0.000 0.975 40 R CB -0.490 29.828 30.300 0.029 0.000 0.866 40 R HN 0.557 nan 8.270 nan 0.000 0.446 41 L N 0.491 121.719 121.223 0.008 0.000 2.042 41 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 41 L C 1.960 178.832 176.870 0.004 0.000 1.076 41 L CA 1.650 56.502 54.840 0.020 0.000 0.749 41 L CB -0.167 41.912 42.059 0.035 0.000 0.893 41 L HN -0.095 nan 8.230 nan 0.000 0.432 42 V N -0.606 119.272 119.914 -0.060 0.000 2.488 42 V HA -0.182 3.938 4.120 -0.001 0.000 0.246 42 V C 2.400 178.460 176.094 -0.058 0.000 1.046 42 V CA 1.635 63.862 62.300 -0.121 0.000 1.053 42 V CB -0.623 30.968 31.823 -0.387 0.000 0.679 42 V HN 0.467 nan 8.190 nan 0.000 0.458 43 E N 0.233 120.414 120.200 -0.032 0.000 2.118 43 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 43 E C 1.836 178.491 176.600 0.092 0.000 0.992 43 E CA 1.551 57.965 56.400 0.024 0.000 0.804 43 E CB -0.165 29.549 29.700 0.023 0.000 0.741 43 E HN 0.587 nan 8.360 nan 0.000 0.458 44 D N 0.735 121.187 120.400 0.087 0.000 2.224 44 D HA -0.082 4.557 4.640 -0.001 0.000 0.205 44 D C 0.405 176.834 176.300 0.214 0.000 0.965 44 D CA 0.687 54.769 54.000 0.138 0.000 0.852 44 D CB -0.193 40.658 40.800 0.085 0.000 0.947 44 D HN 0.021 nan 8.370 nan 0.000 0.494 45 D N 0.620 121.092 120.400 0.120 0.000 2.339 45 D HA 0.022 4.661 4.640 -0.001 0.000 0.256 45 D C -1.488 174.814 176.300 0.003 0.000 1.214 45 D CA -1.827 52.219 54.000 0.076 0.000 0.877 45 D CB 1.765 42.596 40.800 0.052 0.000 1.111 45 D HN 0.020 nan 8.370 nan 0.000 0.478 46 P HA -0.080 nan 4.420 nan 0.000 0.225 46 P C 0.927 178.102 177.300 -0.209 0.000 1.156 46 P CA 0.815 63.667 63.100 -0.413 0.000 0.787 46 P CB 0.092 31.366 31.700 -0.710 0.000 0.802 47 T N -4.085 110.410 114.554 -0.098 0.000 3.129 47 T HA 0.086 4.436 4.350 -0.001 0.000 0.251 47 T C 0.683 175.376 174.700 -0.011 0.000 1.117 47 T CA 0.135 62.203 62.100 -0.053 0.000 1.034 47 T CB -0.501 68.351 68.868 -0.026 0.000 0.968 47 T HN -0.117 nan 8.240 nan 0.000 0.526 48 E N 1.655 121.860 120.200 0.007 0.000 1.963 48 E HA 0.289 4.638 4.350 -0.001 0.000 0.274 48 E C 0.841 177.454 176.600 0.021 0.000 1.061 48 E CA -0.483 55.959 56.400 0.070 0.000 0.847 48 E CB 0.375 30.125 29.700 0.083 0.000 1.083 48 E HN 0.104 nan 8.360 nan 0.000 0.402 49 R N 1.467 121.970 120.500 0.005 0.000 2.310 49 R HA 0.041 4.380 4.340 -0.001 0.000 0.202 49 R C 0.944 177.220 176.300 -0.041 0.000 0.933 49 R CA 0.511 56.587 56.100 -0.039 0.000 1.054 49 R CB 0.053 30.317 30.300 -0.059 0.000 0.985 49 R HN 0.388 nan 8.270 nan 0.000 0.489 50 S N -1.524 114.181 115.700 0.009 0.000 2.540 50 S HA 0.192 4.661 4.470 -0.001 0.000 0.222 50 S C 0.504 175.120 174.600 0.026 0.000 1.008 50 S CA -0.442 57.760 58.200 0.003 0.000 0.939 50 S CB 0.636 63.849 63.200 0.022 0.000 0.865 50 S HN -0.108 nan 8.310 nan 0.000 0.499 51 V N 1.511 121.442 119.914 0.028 0.000 2.638 51 V HA 0.731 4.850 4.120 -0.001 0.000 0.306 51 V C 1.265 177.365 176.094 0.009 0.000 1.052 51 V CA -0.265 62.037 62.300 0.003 0.000 0.885 51 V CB 0.648 32.438 31.823 -0.056 0.000 0.999 51 V HN 0.524 nan 8.190 nan 0.000 0.424 52 G N 3.268 112.077 108.800 0.014 0.000 2.698 52 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.337 52 G HA3 -0.428 3.532 3.960 -0.001 0.000 0.337 52 G C 0.807 175.774 174.900 0.112 0.000 1.286 52 G CA 1.660 46.790 45.100 0.051 0.000 1.000 52 G HN 0.960 nan 8.290 nan 0.000 0.547 53 Y N 2.732 123.024 120.300 -0.013 0.000 2.181 53 Y HA 0.070 4.619 4.550 -0.001 0.000 0.288 53 Y C 2.848 178.745 175.900 -0.005 0.000 1.146 53 Y CA 2.250 60.348 58.100 -0.004 0.000 1.164 53 Y CB -0.919 37.545 38.460 0.006 0.000 0.982 53 Y HN 0.551 nan 8.280 nan 0.000 0.515 54 G N -0.005 108.714 108.800 -0.135 0.000 3.262 54 G HA2 0.200 4.160 3.960 -0.001 0.000 0.228 54 G HA3 0.200 4.160 3.960 -0.001 0.000 0.228 54 G C 0.726 175.572 174.900 -0.090 0.000 1.197 54 G CA 0.146 45.118 45.100 -0.213 0.000 0.819 54 G HN 0.630 nan 8.290 nan 0.000 0.531 55 G N 0.304 109.080 108.800 -0.041 0.000 2.414 55 G HA2 0.264 4.224 3.960 -0.001 0.000 0.236 55 G HA3 0.264 4.224 3.960 -0.001 0.000 0.236 55 G C 0.149 174.996 174.900 -0.089 0.000 1.293 55 G CA -0.585 44.480 45.100 -0.058 0.000 0.869 55 G HN 0.381 nan 8.290 nan 0.000 0.556 56 R N 3.305 123.722 120.500 -0.139 0.000 2.389 56 R HA 0.197 4.537 4.340 -0.001 0.000 0.295 56 R C -1.866 174.289 176.300 -0.242 0.000 1.075 56 R CA -1.108 54.876 56.100 -0.193 0.000 1.005 56 R CB 1.025 31.130 30.300 -0.324 0.000 0.987 56 R HN 0.454 nan 8.270 nan 0.000 0.452 57 P HA 0.010 nan 4.420 nan 0.000 0.277 57 P C -0.902 176.250 177.300 -0.246 0.000 1.271 57 P CA -0.461 62.499 63.100 -0.234 0.000 0.795 57 P CB 0.527 32.032 31.700 -0.325 0.000 1.101 58 D N -0.565 119.722 120.400 -0.188 0.000 2.380 58 D HA -0.009 4.630 4.640 -0.001 0.000 0.254 58 D C 1.425 177.714 176.300 -0.017 0.000 1.288 58 D CA -0.359 53.582 54.000 -0.098 0.000 1.008 58 D CB 0.094 40.890 40.800 -0.007 0.000 1.099 58 D HN 0.414 nan 8.370 nan 0.000 0.537 59 R N -0.987 119.588 120.500 0.125 0.000 2.237 59 R HA -0.066 4.274 4.340 -0.001 0.000 0.219 59 R C -0.060 176.530 176.300 0.483 0.000 1.080 59 R CA 0.901 57.222 56.100 0.368 0.000 0.995 59 R CB -0.380 30.161 30.300 0.401 0.000 0.875 59 R HN 0.257 nan 8.270 nan 0.000 0.462 60 D N 0.362 120.866 120.400 0.172 0.000 2.340 60 D HA 0.109 4.748 4.640 -0.001 0.000 0.220 60 D C 1.002 177.102 176.300 -0.335 0.000 1.039 60 D CA 1.003 55.047 54.000 0.073 0.000 0.866 60 D CB 0.711 41.477 40.800 -0.056 0.000 0.913 60 D HN 0.532 nan 8.370 nan 0.000 0.523 61 G N 1.027 109.288 108.800 -0.898 0.000 2.157 61 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.248 61 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.248 61 G C 0.241 174.695 174.900 -0.744 0.000 0.979 61 G CA -0.434 43.629 45.100 -1.728 0.000 0.650 61 G HN 0.307 nan 8.290 nan 0.000 0.529 62 R N 0.003 120.257 120.500 -0.411 0.000 2.346 62 R HA 0.514 4.853 4.340 -0.001 0.000 0.311 62 R C -0.107 176.081 176.300 -0.185 0.000 0.983 62 R CA -0.709 55.247 56.100 -0.241 0.000 0.880 62 R CB 2.162 32.377 30.300 -0.141 0.000 1.100 62 R HN 0.064 nan 8.270 nan 0.000 0.453 63 V N 3.490 123.303 119.914 -0.169 0.000 2.372 63 V HA 0.118 4.238 4.120 -0.001 0.000 0.261 63 V C 0.521 176.539 176.094 -0.128 0.000 1.055 63 V CA -0.135 62.086 62.300 -0.132 0.000 0.930 63 V CB 0.699 32.468 31.823 -0.089 0.000 1.031 63 V HN 0.877 nan 8.190 nan 0.000 0.479 64 T N 4.499 118.989 114.554 -0.105 0.000 2.824 64 T HA 0.761 5.110 4.350 -0.001 0.000 0.282 64 T C -0.774 173.877 174.700 -0.082 0.000 0.993 64 T CA -0.718 61.324 62.100 -0.096 0.000 0.967 64 T CB 1.272 70.092 68.868 -0.081 0.000 0.960 64 T HN 0.288 nan 8.240 nan 0.000 0.441 65 L N 2.569 123.749 121.223 -0.072 0.000 2.331 65 L HA 0.678 5.018 4.340 -0.001 0.000 0.275 65 L C -0.533 176.307 176.870 -0.049 0.000 1.022 65 L CA -1.129 53.678 54.840 -0.054 0.000 0.812 65 L CB 1.464 43.496 42.059 -0.045 0.000 1.257 65 L HN 0.667 nan 8.230 nan 0.000 0.435 66 D N 1.451 121.829 120.400 -0.037 0.000 2.575 66 D HA 0.801 5.441 4.640 -0.001 0.000 0.236 66 D C -0.824 175.467 176.300 -0.015 0.000 1.075 66 D CA -0.239 53.744 54.000 -0.028 0.000 0.860 66 D CB 2.542 43.328 40.800 -0.023 0.000 1.475 66 D HN 0.674 nan 8.370 nan 0.000 0.474 67 A N 0.227 123.040 122.820 -0.011 0.000 2.599 67 A HA 0.694 5.013 4.320 -0.001 0.000 0.294 67 A C -0.909 176.678 177.584 0.006 0.000 1.055 67 A CA -0.764 51.273 52.037 0.001 0.000 0.683 67 A CB 0.865 19.861 19.000 -0.006 0.000 1.278 67 A HN 0.907 nan 8.150 nan 0.000 0.412 68 C N 0.402 119.713 119.300 0.018 0.000 3.291 68 C HA 0.955 5.415 4.460 -0.001 0.000 0.316 68 C C -0.855 174.149 174.990 0.024 0.000 1.391 68 C CA -0.710 58.321 59.018 0.021 0.000 1.394 68 C CB 0.767 28.526 27.740 0.031 0.000 1.744 68 C HN 1.418 nan 8.230 nan 0.000 0.461 69 I N 1.234 121.816 120.570 0.020 0.000 3.006 69 I HA 0.769 4.938 4.170 -0.001 0.000 0.306 69 I C -1.486 174.630 176.117 -0.002 0.000 1.250 69 I CA -1.011 60.296 61.300 0.012 0.000 0.996 69 I CB 2.140 40.149 38.000 0.016 0.000 1.261 69 I HN 1.079 nan 8.210 nan 0.000 0.442 70 M N 5.638 125.222 119.600 -0.026 0.000 2.325 70 M HA 0.310 4.790 4.480 -0.001 0.000 0.285 70 M C -2.068 174.177 176.300 -0.092 0.000 1.119 70 M CA -0.463 54.798 55.300 -0.065 0.000 0.959 70 M CB 1.613 34.156 32.600 -0.095 0.000 1.737 70 M HN 0.663 nan 8.290 nan 0.000 0.486 71 D N 3.065 123.399 120.400 -0.111 0.000 2.567 71 D HA 0.202 4.841 4.640 -0.001 0.000 0.275 71 D C 0.499 176.676 176.300 -0.206 0.000 1.195 71 D CA -0.061 53.866 54.000 -0.122 0.000 1.087 71 D CB 0.287 41.036 40.800 -0.085 0.000 1.165 71 D HN 0.664 nan 8.370 nan 0.000 0.609 72 E N -0.645 119.440 120.200 -0.191 0.000 2.511 72 E HA -0.126 4.224 4.350 -0.001 0.000 0.196 72 E C -0.072 176.297 176.600 -0.385 0.000 1.066 72 E CA 0.381 56.629 56.400 -0.253 0.000 0.871 72 E CB -0.521 29.088 29.700 -0.152 0.000 0.863 72 E HN 0.384 nan 8.360 nan 0.000 0.520 73 N N -0.442 118.044 118.700 -0.355 0.000 2.553 73 N HA 0.078 4.817 4.740 -0.001 0.000 0.298 73 N C -1.152 174.241 175.510 -0.195 0.000 1.596 73 N CA -0.512 52.349 53.050 -0.314 0.000 0.910 73 N CB -0.378 38.078 38.487 -0.052 0.000 1.336 73 N HN 0.035 nan 8.380 nan 0.000 0.497 74 Y N -2.732 117.540 120.300 -0.047 0.000 4.881 74 Y HA -0.347 4.203 4.550 -0.000 0.000 0.241 74 Y C -0.192 175.691 175.900 -0.028 0.000 0.985 74 Y CA 0.328 58.401 58.100 -0.045 0.000 1.976 74 Y CB -2.651 35.800 38.460 -0.016 0.000 1.528 74 Y HN 0.295 nan 8.280 nan 0.000 0.581 75 N N 1.412 120.115 118.700 0.004 0.000 2.525 75 N HA 0.645 5.385 4.740 -0.001 0.000 0.271 75 N C -0.165 175.342 175.510 -0.005 0.000 1.194 75 N CA 0.143 53.204 53.050 0.017 0.000 0.964 75 N CB 1.019 39.508 38.487 0.004 0.000 1.126 75 N HN 0.402 nan 8.380 nan 0.000 0.452 76 I N -2.957 117.623 120.570 0.016 0.000 2.913 76 I HA 0.830 4.999 4.170 -0.001 0.000 0.302 76 I C -0.505 175.623 176.117 0.017 0.000 1.246 76 I CA -1.120 60.189 61.300 0.015 0.000 1.010 76 I CB 2.398 40.418 38.000 0.034 0.000 1.259 76 I HN 0.480 nan 8.210 nan 0.000 0.434 77 G N 1.459 110.268 108.800 0.014 0.000 2.706 77 G HA2 0.663 4.623 3.960 -0.001 0.000 0.297 77 G HA3 0.663 4.623 3.960 -0.001 0.000 0.297 77 G C -1.797 173.106 174.900 0.006 0.000 1.403 77 G CA -0.628 44.478 45.100 0.009 0.000 0.954 77 G HN 0.845 nan 8.290 nan 0.000 0.500 78 S N -0.468 115.226 115.700 -0.009 0.000 2.537 78 S HA 0.750 5.220 4.470 -0.001 0.000 0.270 78 S C -0.854 173.730 174.600 -0.027 0.000 1.142 78 S CA -0.217 57.977 58.200 -0.010 0.000 0.870 78 S CB 1.635 64.833 63.200 -0.003 0.000 1.112 78 S HN 1.870 nan 8.310 nan 0.000 0.466 79 V N 0.920 120.819 119.914 -0.024 0.000 2.789 79 V HA 1.063 5.183 4.120 -0.001 0.000 0.311 79 V C -0.273 175.801 176.094 -0.033 0.000 1.073 79 V CA -0.506 61.775 62.300 -0.032 0.000 0.921 79 V CB 0.934 32.735 31.823 -0.036 0.000 1.009 79 V HN 1.455 nan 8.190 nan 0.000 0.426 80 A N 2.291 125.088 122.820 -0.039 0.000 2.486 80 A HA 0.721 5.041 4.320 -0.001 0.000 0.300 80 A C 0.167 177.718 177.584 -0.054 0.000 1.048 80 A CA -0.011 52.000 52.037 -0.043 0.000 0.696 80 A CB 1.326 20.302 19.000 -0.041 0.000 1.278 80 A HN 2.565 nan 8.150 nan 0.000 0.405 81 C N 1.695 120.956 119.300 -0.064 0.000 4.056 81 C HA -0.124 4.336 4.460 -0.001 0.000 0.302 81 C C 0.340 175.289 174.990 -0.067 0.000 1.356 81 C CA 1.133 60.101 59.018 -0.082 0.000 2.074 81 C CB -2.614 25.059 27.740 -0.112 0.000 1.328 81 C HN 0.957 nan 8.230 nan 0.000 0.684 82 M N 1.507 121.070 119.600 -0.062 0.000 2.300 82 M HA 0.545 5.024 4.480 -0.001 0.000 0.348 82 M C 0.103 176.351 176.300 -0.087 0.000 1.151 82 M CA 0.004 55.271 55.300 -0.055 0.000 1.046 82 M CB 0.979 33.550 32.600 -0.048 0.000 1.647 82 M HN 0.571 nan 8.290 nan 0.000 0.451 83 E N 1.785 121.918 120.200 -0.112 0.000 2.221 83 E HA 0.324 4.673 4.350 -0.001 0.000 0.268 83 E C -0.565 175.899 176.600 -0.226 0.000 0.933 83 E CA -0.501 55.727 56.400 -0.287 0.000 0.809 83 E CB 0.926 30.318 29.700 -0.513 0.000 1.190 83 E HN 0.920 nan 8.360 nan 0.000 0.406 84 H N -0.161 118.905 119.070 -0.008 0.000 3.395 84 H HA -0.178 4.378 4.556 -0.001 0.000 0.222 84 H C -0.228 175.092 175.328 -0.013 0.000 1.099 84 H CA 0.704 56.746 56.048 -0.008 0.000 1.182 84 H CB -1.134 28.626 29.762 -0.004 0.000 1.188 84 H HN 0.298 nan 8.280 nan 0.000 0.317 85 I N 1.987 122.588 120.570 0.051 0.000 2.355 85 I HA 0.101 4.271 4.170 -0.001 0.000 0.288 85 I C 1.626 177.746 176.117 0.005 0.000 0.999 85 I CA -0.271 61.046 61.300 0.027 0.000 1.163 85 I CB 1.587 39.561 38.000 -0.044 0.000 1.316 85 I HN 0.059 nan 8.210 nan 0.000 0.454 86 K N 5.185 125.594 120.400 0.015 0.000 2.283 86 K HA -0.013 4.307 4.320 -0.001 0.000 0.202 86 K C 0.219 176.837 176.600 0.029 0.000 1.048 86 K CA 1.147 57.439 56.287 0.008 0.000 0.948 86 K CB 0.325 32.793 32.500 -0.053 0.000 0.742 86 K HN 0.503 nan 8.250 nan 0.000 0.458 87 N N 1.731 120.458 118.700 0.046 0.000 3.112 87 N HA 0.106 4.846 4.740 -0.001 0.000 0.270 87 N C -2.291 173.208 175.510 -0.018 0.000 1.385 87 N CA -1.195 51.887 53.050 0.053 0.000 0.986 87 N CB 1.617 40.188 38.487 0.139 0.000 1.261 87 N HN 0.177 nan 8.380 nan 0.000 0.495 88 P HA -0.114 nan 4.420 nan 0.000 0.220 88 P C 1.577 178.843 177.300 -0.057 0.000 1.148 88 P CA 0.428 63.477 63.100 -0.085 0.000 0.803 88 P CB 0.712 32.379 31.700 -0.056 0.000 0.782 89 I N 0.427 120.990 120.570 -0.012 0.000 2.394 89 I HA -0.175 3.994 4.170 -0.001 0.000 0.251 89 I C 1.995 178.133 176.117 0.035 0.000 1.136 89 I CA 1.576 62.883 61.300 0.011 0.000 1.425 89 I CB -0.651 37.362 38.000 0.021 0.000 1.079 89 I HN -0.162 nan 8.210 nan 0.000 0.425 90 S N -0.752 114.989 115.700 0.069 0.000 2.436 90 S HA -0.041 4.429 4.470 -0.001 0.000 0.228 90 S C 2.013 176.682 174.600 0.114 0.000 1.014 90 S CA 1.100 59.408 58.200 0.181 0.000 0.950 90 S CB -0.232 63.191 63.200 0.372 0.000 0.784 90 S HN 0.333 nan 8.310 nan 0.000 0.504 91 V N 2.150 121.915 119.914 -0.248 0.000 2.453 91 V HA -0.100 4.020 4.120 -0.001 0.000 0.247 91 V C 2.694 178.789 176.094 0.002 0.000 1.048 91 V CA 1.507 63.586 62.300 -0.368 0.000 1.049 91 V CB -1.234 30.273 31.823 -0.526 0.000 0.672 91 V HN 0.520 nan 8.190 nan 0.000 0.457 92 A N 0.400 123.214 122.820 -0.010 0.000 1.902 92 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 92 A C 2.407 180.026 177.584 0.058 0.000 1.181 92 A CA 2.170 54.220 52.037 0.022 0.000 0.623 92 A CB -0.585 18.419 19.000 0.006 0.000 0.818 92 A HN 0.494 nan 8.150 nan 0.000 0.443 93 R N -0.410 120.136 120.500 0.078 0.000 2.096 93 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 93 R C 2.215 178.598 176.300 0.137 0.000 1.127 93 R CA 1.479 57.634 56.100 0.092 0.000 0.968 93 R CB -0.384 29.975 30.300 0.098 0.000 0.861 93 R HN 0.440 nan 8.270 nan 0.000 0.440 94 A N 0.086 123.038 122.820 0.220 0.000 1.930 94 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 94 A C 2.222 180.035 177.584 0.381 0.000 1.175 94 A CA 1.271 53.513 52.037 0.343 0.000 0.627 94 A CB -0.382 18.878 19.000 0.433 0.000 0.815 94 A HN 0.218 nan 8.150 nan 0.000 0.443 95 V N -0.109 119.935 119.914 0.216 0.000 2.287 95 V HA -0.351 3.768 4.120 -0.001 0.000 0.248 95 V C 2.582 178.653 176.094 -0.038 0.000 1.053 95 V CA 2.435 64.662 62.300 -0.120 0.000 1.027 95 V CB -0.679 31.055 31.823 -0.149 0.000 0.646 95 V HN 0.738 nan 8.190 nan 0.000 0.447 96 M N -0.174 119.440 119.600 0.023 0.000 2.065 96 M HA -0.247 4.233 4.480 -0.001 0.000 0.259 96 M C 2.132 178.455 176.300 0.037 0.000 1.069 96 M CA 2.186 57.502 55.300 0.025 0.000 1.110 96 M CB -0.178 32.441 32.600 0.032 0.000 1.328 96 M HN 0.370 nan 8.290 nan 0.000 0.405 97 E N -0.783 119.459 120.200 0.070 0.000 2.318 97 E HA -0.071 4.278 4.350 -0.001 0.000 0.193 97 E C 1.192 177.838 176.600 0.077 0.000 0.998 97 E CA 0.508 56.948 56.400 0.067 0.000 0.859 97 E CB 0.324 30.069 29.700 0.074 0.000 0.812 97 E HN 0.369 nan 8.360 nan 0.000 0.492 98 K N 0.384 120.856 120.400 0.120 0.000 2.402 98 K HA 0.106 4.425 4.320 -0.001 0.000 0.204 98 K C 0.636 177.292 176.600 0.092 0.000 1.056 98 K CA 0.331 56.707 56.287 0.148 0.000 1.069 98 K CB 1.315 33.991 32.500 0.292 0.000 0.888 98 K HN 0.126 nan 8.250 nan 0.000 0.546 99 T N -1.717 112.826 114.554 -0.019 0.000 2.916 99 T HA 0.406 4.756 4.350 -0.001 0.000 0.292 99 T C -2.010 172.605 174.700 -0.142 0.000 1.064 99 T CA -1.518 60.505 62.100 -0.129 0.000 1.011 99 T CB 2.522 71.224 68.868 -0.278 0.000 1.152 99 T HN -0.227 nan 8.240 nan 0.000 0.510 100 P HA 0.046 nan 4.420 nan 0.000 0.225 100 P C 0.171 177.382 177.300 -0.150 0.000 1.156 100 P CA 0.609 63.584 63.100 -0.208 0.000 0.787 100 P CB -0.017 31.524 31.700 -0.266 0.000 0.802 101 H N -0.711 118.312 119.070 -0.079 0.000 2.597 101 H HA 0.174 4.730 4.556 -0.001 0.000 0.370 101 H C 1.187 176.463 175.328 -0.086 0.000 1.281 101 H CA -0.469 55.527 56.048 -0.087 0.000 1.422 101 H CB 1.225 30.913 29.762 -0.123 0.000 1.524 101 H HN -0.246 nan 8.280 nan 0.000 0.607 102 V N 0.180 120.142 119.914 0.080 0.000 3.539 102 V HA 0.159 4.278 4.120 -0.001 0.000 0.262 102 V C 0.237 176.321 176.094 -0.016 0.000 1.381 102 V CA 0.387 62.698 62.300 0.019 0.000 1.060 102 V CB 0.420 32.261 31.823 0.030 0.000 0.842 102 V HN 0.611 nan 8.190 nan 0.000 0.445 103 M N 0.633 120.206 119.600 -0.045 0.000 2.322 103 M HA 0.516 4.996 4.480 -0.001 0.000 0.286 103 M C -2.481 173.761 176.300 -0.096 0.000 1.111 103 M CA -0.343 54.919 55.300 -0.063 0.000 0.941 103 M CB 2.113 34.683 32.600 -0.050 0.000 1.671 103 M HN -0.019 nan 8.290 nan 0.000 0.470 104 L N 5.538 126.707 121.223 -0.091 0.000 2.346 104 L HA 0.889 5.229 4.340 -0.001 0.000 0.274 104 L C -0.728 176.109 176.870 -0.056 0.000 1.007 104 L CA -1.094 53.694 54.840 -0.087 0.000 0.818 104 L CB 2.078 44.078 42.059 -0.099 0.000 1.284 104 L HN 0.632 nan 8.230 nan 0.000 0.424 105 V N -0.727 119.159 119.914 -0.048 0.000 2.962 105 V HA 1.018 5.138 4.120 -0.001 0.000 0.313 105 V C 0.318 176.396 176.094 -0.027 0.000 1.099 105 V CA 0.193 62.468 62.300 -0.041 0.000 0.971 105 V CB 1.131 32.924 31.823 -0.050 0.000 1.028 105 V HN 1.003 nan 8.190 nan 0.000 0.430 106 G N 2.613 111.396 108.800 -0.029 0.000 2.547 106 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.271 106 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.271 106 G C 0.256 175.164 174.900 0.014 0.000 1.209 106 G CA 0.738 45.829 45.100 -0.015 0.000 0.959 106 G HN 0.980 nan 8.290 nan 0.000 0.563 107 D N 0.771 121.190 120.400 0.031 0.000 2.123 107 D HA -0.086 4.553 4.640 -0.001 0.000 0.196 107 D C 2.521 178.853 176.300 0.054 0.000 0.992 107 D CA 2.257 56.287 54.000 0.051 0.000 0.833 107 D CB -1.039 39.792 40.800 0.051 0.000 0.954 107 D HN 0.806 nan 8.370 nan 0.000 0.455 108 G N 0.804 109.629 108.800 0.042 0.000 2.422 108 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.218 108 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.218 108 G C 1.722 176.673 174.900 0.085 0.000 1.146 108 G CA 1.167 46.300 45.100 0.056 0.000 0.769 108 G HN 0.422 nan 8.290 nan 0.000 0.547 109 A N 0.229 123.086 122.820 0.061 0.000 1.929 109 A HA 0.164 4.483 4.320 -0.001 0.000 0.216 109 A C 2.305 179.953 177.584 0.106 0.000 1.176 109 A CA 1.541 53.629 52.037 0.084 0.000 0.628 109 A CB -0.321 18.693 19.000 0.023 0.000 0.816 109 A HN 0.441 nan 8.150 nan 0.000 0.444 110 L N 0.181 121.448 121.223 0.072 0.000 2.072 110 L HA -0.076 4.264 4.340 -0.001 0.000 0.205 110 L C 2.066 178.985 176.870 0.082 0.000 1.079 110 L CA 2.379 57.260 54.840 0.069 0.000 0.752 110 L CB -0.765 41.349 42.059 0.093 0.000 0.906 110 L HN 0.498 nan 8.230 nan 0.000 0.436 111 E N -0.886 119.372 120.200 0.096 0.000 2.070 111 E HA -0.300 4.049 4.350 -0.001 0.000 0.197 111 E C 2.029 178.704 176.600 0.126 0.000 1.004 111 E CA 1.885 58.342 56.400 0.096 0.000 0.805 111 E CB -0.464 29.294 29.700 0.097 0.000 0.744 111 E HN 0.561 nan 8.360 nan 0.000 0.451 112 F N 1.308 121.273 119.950 0.024 0.000 2.171 112 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 112 F C 2.135 177.964 175.800 0.047 0.000 1.090 112 F CA 1.295 59.314 58.000 0.032 0.000 1.293 112 F CB -0.338 38.675 39.000 0.021 0.000 1.013 112 F HN -0.039 nan 8.300 nan 0.000 0.486 113 A N 0.930 123.701 122.820 -0.082 0.000 1.877 113 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 113 A C 2.308 179.900 177.584 0.012 0.000 1.186 113 A CA 1.906 53.841 52.037 -0.169 0.000 0.620 113 A CB -1.232 17.663 19.000 -0.175 0.000 0.822 113 A HN 0.503 nan 8.150 nan 0.000 0.443 114 L N 0.350 121.582 121.223 0.015 0.000 2.083 114 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 114 L C 2.991 179.851 176.870 -0.017 0.000 1.083 114 L CA 1.560 56.417 54.840 0.029 0.000 0.752 114 L CB -0.545 41.528 42.059 0.024 0.000 0.899 114 L HN 0.624 nan 8.230 nan 0.000 0.433 115 S N -0.837 114.825 115.700 -0.063 0.000 2.419 115 S HA -0.197 4.273 4.470 -0.001 0.000 0.233 115 S C 1.783 176.300 174.600 -0.139 0.000 1.016 115 S CA 0.891 59.041 58.200 -0.085 0.000 0.974 115 S CB -0.164 63.000 63.200 -0.060 0.000 0.786 115 S HN 0.408 nan 8.310 nan 0.000 0.492 116 Q N 0.341 120.021 119.800 -0.199 0.000 2.319 116 Q HA 0.329 4.668 4.340 -0.001 0.000 0.202 116 Q C 1.428 177.361 176.000 -0.112 0.000 0.896 116 Q CA 0.657 56.362 55.803 -0.164 0.000 0.942 116 Q CB 0.263 28.897 28.738 -0.173 0.000 1.083 116 Q HN 0.806 nan 8.270 nan 0.000 0.510 117 G N 0.205 108.960 108.800 -0.074 0.000 2.179 117 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.220 117 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.220 117 G C -0.106 174.696 174.900 -0.163 0.000 0.990 117 G CA -0.445 44.568 45.100 -0.145 0.000 0.646 117 G HN 0.245 nan 8.290 nan 0.000 0.517 118 F N 1.353 121.243 119.950 -0.099 0.000 2.410 118 F HA 0.600 5.126 4.527 -0.001 0.000 0.334 118 F C 0.942 176.708 175.800 -0.057 0.000 1.134 118 F CA -0.194 57.764 58.000 -0.070 0.000 1.227 118 F CB 0.821 39.783 39.000 -0.062 0.000 1.194 118 F HN -0.248 nan 8.300 nan 0.000 0.571 119 K N 2.056 122.527 120.400 0.117 0.000 2.185 119 K HA 0.210 4.530 4.320 -0.001 0.000 0.269 119 K C -0.451 176.181 176.600 0.054 0.000 0.987 119 K CA -0.846 55.467 56.287 0.044 0.000 0.865 119 K CB 1.619 34.117 32.500 -0.004 0.000 1.090 119 K HN 0.509 nan 8.250 nan 0.000 0.450 120 K N 2.796 123.213 120.400 0.028 0.000 2.416 120 K HA 0.030 4.349 4.320 -0.001 0.000 0.283 120 K C -0.560 176.042 176.600 0.003 0.000 1.037 120 K CA 0.521 56.821 56.287 0.022 0.000 0.995 120 K CB 0.486 32.962 32.500 -0.040 0.000 0.938 120 K HN 0.479 nan 8.250 nan 0.000 0.475 121 E N 2.624 122.844 120.200 0.033 0.000 2.343 121 E HA 0.119 4.469 4.350 -0.001 0.000 0.270 121 E C -1.242 175.393 176.600 0.058 0.000 0.895 121 E CA -1.162 55.235 56.400 -0.004 0.000 0.767 121 E CB 1.382 31.034 29.700 -0.081 0.000 1.248 121 E HN 0.435 nan 8.360 nan 0.000 0.440 122 N N 2.202 120.929 118.700 0.046 0.000 2.420 122 N HA 0.136 4.876 4.740 -0.001 0.000 0.249 122 N C 0.052 175.634 175.510 0.120 0.000 1.033 122 N CA -0.002 53.114 53.050 0.110 0.000 0.944 122 N CB 0.560 39.105 38.487 0.097 0.000 1.113 122 N HN 0.506 nan 8.380 nan 0.000 0.502 123 L N 2.681 123.983 121.223 0.133 0.000 2.558 123 L HA 0.220 4.559 4.340 -0.001 0.000 0.225 123 L C 0.918 177.918 176.870 0.216 0.000 1.128 123 L CA 0.059 55.032 54.840 0.221 0.000 0.868 123 L CB 0.027 42.162 42.059 0.126 0.000 1.006 123 L HN 0.390 nan 8.230 nan 0.000 0.454 124 L N 2.441 123.739 121.223 0.125 0.000 2.342 124 L HA 0.149 4.489 4.340 -0.001 0.000 0.285 124 L C 0.665 177.597 176.870 0.103 0.000 1.095 124 L CA -0.169 54.716 54.840 0.075 0.000 0.843 124 L CB 0.845 42.925 42.059 0.035 0.000 1.201 124 L HN 0.228 nan 8.230 nan 0.000 0.445 125 T N 0.855 115.443 114.554 0.058 0.000 2.868 125 T HA 0.285 4.635 4.350 -0.001 0.000 0.292 125 T C 1.307 176.038 174.700 0.052 0.000 1.028 125 T CA -0.114 62.004 62.100 0.030 0.000 1.059 125 T CB 1.689 70.501 68.868 -0.094 0.000 0.991 125 T HN 0.611 nan 8.240 nan 0.000 0.531 126 A N 0.454 123.305 122.820 0.053 0.000 1.940 126 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 126 A C 2.295 179.917 177.584 0.064 0.000 1.176 126 A CA 1.878 53.954 52.037 0.065 0.000 0.631 126 A CB -1.086 17.946 19.000 0.053 0.000 0.814 126 A HN 1.053 nan 8.150 nan 0.000 0.446 127 E N -0.101 120.122 120.200 0.037 0.000 2.031 127 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 127 E C 2.106 178.749 176.600 0.072 0.000 0.994 127 E CA 1.503 57.927 56.400 0.039 0.000 0.800 127 E CB -0.141 29.561 29.700 0.003 0.000 0.752 127 E HN 0.534 nan 8.360 nan 0.000 0.447 128 S N 0.486 116.224 115.700 0.064 0.000 2.383 128 S HA -0.166 4.304 4.470 -0.001 0.000 0.227 128 S C 1.789 176.516 174.600 0.211 0.000 1.026 128 S CA 1.101 59.366 58.200 0.108 0.000 0.981 128 S CB -0.205 63.023 63.200 0.046 0.000 0.818 128 S HN 0.349 nan 8.310 nan 0.000 0.472 129 E N 1.411 121.732 120.200 0.200 0.000 2.072 129 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 129 E C 2.104 178.887 176.600 0.306 0.000 0.985 129 E CA 1.024 57.611 56.400 0.312 0.000 0.801 129 E CB -0.084 29.753 29.700 0.229 0.000 0.750 129 E HN 0.429 nan 8.360 nan 0.000 0.452 130 K N 0.742 121.251 120.400 0.183 0.000 1.991 130 K HA -0.214 4.105 4.320 -0.001 0.000 0.212 130 K C 1.973 178.651 176.600 0.130 0.000 1.049 130 K CA 2.015 58.374 56.287 0.121 0.000 0.932 130 K CB -0.074 32.476 32.500 0.083 0.000 0.717 130 K HN 0.104 nan 8.250 nan 0.000 0.441 131 E N -0.512 119.788 120.200 0.168 0.000 2.160 131 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 131 E C 1.701 178.457 176.600 0.260 0.000 0.991 131 E CA 1.354 57.873 56.400 0.198 0.000 0.810 131 E CB -0.245 29.595 29.700 0.232 0.000 0.742 131 E HN 0.509 nan 8.360 nan 0.000 0.466 132 W N 2.199 123.607 121.300 0.179 0.000 2.380 132 W HA -0.135 4.524 4.660 -0.001 0.000 0.317 132 W C 1.775 178.375 176.519 0.134 0.000 1.196 132 W CA 1.348 58.806 57.345 0.187 0.000 1.307 132 W CB -0.206 29.384 29.460 0.217 0.000 1.157 132 W HN -0.217 nan 8.180 nan 0.000 0.483 133 K N 0.112 120.307 120.400 -0.342 0.000 2.103 133 K HA -0.203 4.117 4.320 -0.001 0.000 0.207 133 K C 1.919 178.332 176.600 -0.312 0.000 1.048 133 K CA 1.969 57.926 56.287 -0.550 0.000 0.930 133 K CB -0.324 32.003 32.500 -0.288 0.000 0.716 133 K HN 0.324 nan 8.250 nan 0.000 0.444 134 E N -0.207 119.912 120.200 -0.136 0.000 2.051 134 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 134 E C 1.745 178.267 176.600 -0.130 0.000 0.991 134 E CA 1.246 57.589 56.400 -0.095 0.000 0.799 134 E CB -0.193 29.503 29.700 -0.007 0.000 0.748 134 E HN 0.423 nan 8.360 nan 0.000 0.449 135 W N 2.143 123.254 121.300 -0.315 0.000 2.374 135 W HA -0.087 4.572 4.660 -0.001 0.000 0.288 135 W C 0.639 176.922 176.519 -0.393 0.000 1.218 135 W CA 0.765 57.866 57.345 -0.407 0.000 1.245 135 W CB -0.150 28.823 29.460 -0.812 0.000 1.126 135 W HN -0.107 nan 8.180 nan 0.000 0.545 152 A N 0.169 123.140 122.820 0.253 0.000 2.386 152 A HA 0.490 4.809 4.320 -0.001 0.000 0.246 152 A C 0.325 178.186 177.584 0.462 0.000 1.089 152 A CA -0.314 51.882 52.037 0.263 0.000 0.790 152 A CB -0.008 19.097 19.000 0.175 0.000 1.042 152 A HN 0.524 nan 8.150 nan 0.000 0.497 153 I N 0.933 121.685 120.570 0.304 0.000 2.336 153 I HA 0.595 4.765 4.170 -0.001 0.000 0.292 153 I C 0.447 176.675 176.117 0.185 0.000 0.991 153 I CA -0.248 61.231 61.300 0.300 0.000 1.227 153 I CB 1.028 38.945 38.000 -0.138 0.000 1.366 153 I HN 0.616 nan 8.210 nan 0.000 0.466 154 G N 7.596 116.528 108.800 0.220 0.000 2.416 154 G HA2 0.634 4.593 3.960 -0.001 0.000 0.329 154 G HA3 0.634 4.593 3.960 -0.001 0.000 0.329 154 G C -1.253 173.730 174.900 0.138 0.000 1.173 154 G CA -0.697 44.493 45.100 0.150 0.000 0.929 154 G HN 0.642 nan 8.290 nan 0.000 0.475 155 M N 2.736 122.395 119.600 0.098 0.000 2.322 155 M HA 0.624 5.104 4.480 -0.001 0.000 0.286 155 M C -1.592 174.748 176.300 0.067 0.000 1.111 155 M CA -0.921 54.431 55.300 0.086 0.000 0.941 155 M CB 2.123 34.764 32.600 0.069 0.000 1.671 155 M HN 0.577 nan 8.290 nan 0.000 0.470 156 I N 1.642 122.252 120.570 0.066 0.000 2.647 156 I HA 1.027 5.197 4.170 -0.001 0.000 0.295 156 I C -1.256 174.891 176.117 0.050 0.000 1.078 156 I CA -0.747 60.582 61.300 0.049 0.000 1.048 156 I CB 2.048 40.080 38.000 0.052 0.000 1.239 156 I HN 0.777 nan 8.210 nan 0.000 0.421 157 A N 5.015 127.857 122.820 0.036 0.000 2.572 157 A HA 0.822 5.141 4.320 -0.001 0.000 0.295 157 A C -1.871 175.729 177.584 0.027 0.000 1.072 157 A CA -0.580 51.483 52.037 0.044 0.000 0.691 157 A CB 2.079 21.105 19.000 0.043 0.000 1.291 157 A HN 0.766 nan 8.150 nan 0.000 0.404 158 L N 2.230 123.478 121.223 0.042 0.000 2.319 158 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 158 L C -0.412 176.468 176.870 0.016 0.000 1.005 158 L CA -0.321 54.534 54.840 0.026 0.000 0.828 158 L CB 1.235 43.322 42.059 0.046 0.000 1.227 158 L HN 0.863 nan 8.230 nan 0.000 0.415 159 D N 3.651 124.041 120.400 -0.016 0.000 2.478 159 D HA 0.337 4.976 4.640 -0.001 0.000 0.269 159 D C 1.056 177.330 176.300 -0.044 0.000 1.232 159 D CA 0.064 54.036 54.000 -0.048 0.000 1.059 159 D CB 0.694 41.458 40.800 -0.061 0.000 1.104 159 D HN 0.528 nan 8.370 nan 0.000 0.566 160 A N -0.855 121.922 122.820 -0.071 0.000 2.070 160 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 160 A C 1.937 179.501 177.584 -0.034 0.000 1.159 160 A CA 1.382 53.386 52.037 -0.054 0.000 0.656 160 A CB -0.834 18.122 19.000 -0.073 0.000 0.800 160 A HN 0.606 nan 8.150 nan 0.000 0.453 161 Q N -1.648 118.132 119.800 -0.035 0.000 2.444 161 Q HA 0.266 4.606 4.340 -0.001 0.000 0.206 161 Q C 1.061 177.051 176.000 -0.017 0.000 0.948 161 Q CA 0.430 56.217 55.803 -0.025 0.000 0.946 161 Q CB 0.103 28.823 28.738 -0.029 0.000 1.027 161 Q HN 0.855 nan 8.270 nan 0.000 0.513 162 G N 1.182 109.974 108.800 -0.014 0.000 2.137 162 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.237 162 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.237 162 G C -0.402 174.490 174.900 -0.014 0.000 1.002 162 G CA -0.175 44.922 45.100 -0.005 0.000 0.702 162 G HN 0.211 nan 8.290 nan 0.000 0.515 163 N N -0.279 118.405 118.700 -0.026 0.000 2.443 163 N HA 0.686 5.425 4.740 -0.001 0.000 0.295 163 N C 0.184 175.668 175.510 -0.044 0.000 1.076 163 N CA -0.382 52.642 53.050 -0.043 0.000 0.919 163 N CB 1.526 39.982 38.487 -0.052 0.000 1.176 163 N HN 0.249 nan 8.380 nan 0.000 0.487 164 L N 0.860 122.046 121.223 -0.061 0.000 2.322 164 L HA 0.551 4.891 4.340 -0.001 0.000 0.279 164 L C 0.206 177.030 176.870 -0.077 0.000 1.036 164 L CA -0.225 54.580 54.840 -0.058 0.000 0.807 164 L CB 1.312 43.332 42.059 -0.065 0.000 1.226 164 L HN 0.407 nan 8.230 nan 0.000 0.433 165 S N 0.125 115.792 115.700 -0.055 0.000 2.596 165 S HA 0.865 5.334 4.470 -0.001 0.000 0.270 165 S C -0.573 174.009 174.600 -0.031 0.000 1.155 165 S CA -0.627 57.537 58.200 -0.061 0.000 0.827 165 S CB 2.212 65.381 63.200 -0.052 0.000 1.130 165 S HN 0.813 nan 8.310 nan 0.000 0.467 166 G N -0.231 108.553 108.800 -0.027 0.000 2.690 166 G HA2 0.812 4.772 3.960 -0.001 0.000 0.291 166 G HA3 0.812 4.772 3.960 -0.001 0.000 0.291 166 G C -1.780 173.127 174.900 0.012 0.000 1.403 166 G CA -0.362 44.740 45.100 0.004 0.000 0.864 166 G HN 1.019 nan 8.290 nan 0.000 0.480 167 A N -1.000 121.838 122.820 0.030 0.000 2.520 167 A HA 0.734 5.053 4.320 -0.001 0.000 0.298 167 A C -1.159 176.453 177.584 0.046 0.000 1.051 167 A CA -0.498 51.558 52.037 0.031 0.000 0.690 167 A CB 1.516 20.530 19.000 0.025 0.000 1.281 167 A HN 1.786 nan 8.150 nan 0.000 0.402 168 C N 1.056 120.384 119.300 0.046 0.000 2.609 168 C HA 0.947 5.406 4.460 -0.001 0.000 0.313 168 C C -0.291 174.724 174.990 0.043 0.000 1.175 168 C CA 0.364 59.418 59.018 0.060 0.000 1.434 168 C CB 0.938 28.722 27.740 0.073 0.000 2.005 168 C HN 1.308 nan 8.230 nan 0.000 0.471 169 T N 2.979 117.558 114.554 0.042 0.000 2.982 169 T HA 0.725 5.074 4.350 -0.001 0.000 0.321 169 T C -1.029 173.689 174.700 0.030 0.000 1.229 169 T CA -0.041 62.071 62.100 0.021 0.000 1.044 169 T CB 1.826 70.694 68.868 0.001 0.000 1.184 169 T HN 0.997 nan 8.240 nan 0.000 0.477 170 T N 0.692 115.256 114.554 0.018 0.000 2.769 170 T HA 0.540 4.890 4.350 -0.001 0.000 0.306 170 T C 0.493 175.185 174.700 -0.012 0.000 1.400 170 T CA 0.109 62.220 62.100 0.018 0.000 1.007 170 T CB 1.185 70.070 68.868 0.029 0.000 1.392 170 T HN 0.699 nan 8.240 nan 0.000 0.500 171 S N 0.617 116.300 115.700 -0.028 0.000 2.540 171 S HA 0.562 5.032 4.470 -0.001 0.000 0.218 171 S C 1.272 175.822 174.600 -0.084 0.000 0.977 171 S CA 0.289 58.453 58.200 -0.060 0.000 0.918 171 S CB -0.340 62.816 63.200 -0.073 0.000 0.806 171 S HN 1.772 nan 8.310 nan 0.000 0.496 172 G N 2.182 110.941 108.800 -0.067 0.000 2.741 172 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.222 172 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.222 172 G C -0.296 174.529 174.900 -0.126 0.000 1.364 172 G CA -0.248 44.804 45.100 -0.080 0.000 0.866 172 G HN 0.586 nan 8.290 nan 0.000 0.555 173 M N 1.119 120.641 119.600 -0.129 0.000 2.238 173 M HA 0.523 5.002 4.480 -0.001 0.000 0.350 173 M C 1.055 177.191 176.300 -0.274 0.000 1.321 173 M CA 0.144 55.343 55.300 -0.169 0.000 1.097 173 M CB 0.259 32.792 32.600 -0.112 0.000 1.713 173 M HN 1.670 nan 8.290 nan 0.000 0.455 174 A N 5.068 127.642 122.820 -0.409 0.000 2.477 174 A HA 0.229 4.549 4.320 -0.001 0.000 0.246 174 A C -0.353 176.684 177.584 -0.911 0.000 1.078 174 A CA -0.165 51.388 52.037 -0.807 0.000 0.770 174 A CB -0.401 17.951 19.000 -1.080 0.000 1.011 174 A HN 1.032 nan 8.150 nan 0.000 0.494 175 Y N -0.798 119.280 120.300 -0.369 0.000 4.177 175 Y HA -0.276 4.274 4.550 -0.001 0.000 0.227 175 Y C 0.965 176.709 175.900 -0.260 0.000 1.154 175 Y CA 0.689 58.475 58.100 -0.524 0.000 1.887 175 Y CB -2.748 34.874 38.460 -1.396 0.000 1.594 175 Y HN 0.892 nan 8.280 nan 0.000 0.668 176 K N 0.159 120.490 120.400 -0.116 0.000 2.397 176 K HA 0.264 4.583 4.320 -0.001 0.000 0.265 176 K C 0.478 177.099 176.600 0.034 0.000 0.982 176 K CA -0.258 56.010 56.287 -0.031 0.000 0.931 176 K CB 0.580 33.043 32.500 -0.062 0.000 0.943 176 K HN 0.303 nan 8.250 nan 0.000 0.501 177 M N 2.134 121.771 119.600 0.062 0.000 2.252 177 M HA -0.039 4.441 4.480 -0.001 0.000 0.333 177 M C 0.392 176.734 176.300 0.071 0.000 1.111 177 M CA 0.027 55.384 55.300 0.095 0.000 1.140 177 M CB -0.030 32.617 32.600 0.079 0.000 1.538 177 M HN 0.616 nan 8.290 nan 0.000 0.448 178 H N 1.158 120.242 119.070 0.024 0.000 3.064 178 H HA 0.177 4.733 4.556 -0.001 0.000 0.329 178 H C 1.102 176.428 175.328 -0.004 0.000 1.020 178 H CA 1.711 57.758 56.048 -0.002 0.000 1.402 178 H CB 0.274 30.042 29.762 0.009 0.000 1.379 178 H HN 0.761 nan 8.280 nan 0.000 0.594 179 G N 4.113 112.552 108.800 -0.602 0.000 2.199 179 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.254 179 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.254 179 G C 0.636 175.430 174.900 -0.176 0.000 0.982 179 G CA 0.157 45.030 45.100 -0.378 0.000 0.632 179 G HN 0.822 nan 8.290 nan 0.000 0.529 180 R N 0.857 121.285 120.500 -0.120 0.000 2.442 180 R HA 0.465 4.804 4.340 -0.001 0.000 0.291 180 R C -0.503 175.757 176.300 -0.067 0.000 1.069 180 R CA 0.171 56.230 56.100 -0.068 0.000 1.022 180 R CB 0.730 31.007 30.300 -0.038 0.000 0.976 180 R HN 0.228 nan 8.270 nan 0.000 0.443 181 V N 4.373 124.258 119.914 -0.049 0.000 2.513 181 V HA 0.502 4.621 4.120 -0.001 0.000 0.299 181 V C 0.959 177.040 176.094 -0.021 0.000 1.035 181 V CA -0.405 61.871 62.300 -0.039 0.000 0.889 181 V CB 1.711 33.511 31.823 -0.038 0.000 0.988 181 V HN 0.973 nan 8.190 nan 0.000 0.440 182 G N 2.012 110.802 108.800 -0.016 0.000 2.641 182 G HA2 0.276 4.235 3.960 -0.001 0.000 0.239 182 G HA3 0.276 4.235 3.960 -0.001 0.000 0.239 182 G C 0.603 175.510 174.900 0.011 0.000 1.402 182 G CA 0.428 45.527 45.100 -0.001 0.000 1.046 182 G HN 0.693 nan 8.290 nan 0.000 0.565 183 D N -0.863 119.551 120.400 0.024 0.000 2.213 183 D HA -0.070 4.569 4.640 -0.001 0.000 0.205 183 D C 2.161 178.489 176.300 0.047 0.000 0.961 183 D CA 1.153 55.177 54.000 0.041 0.000 0.853 183 D CB -0.451 40.380 40.800 0.052 0.000 0.967 183 D HN 0.220 nan 8.370 nan 0.000 0.496 184 S N 1.644 117.369 115.700 0.041 0.000 2.402 184 S HA -0.086 4.383 4.470 -0.001 0.000 0.233 184 S C -0.815 173.809 174.600 0.040 0.000 1.030 184 S CA 1.472 59.700 58.200 0.047 0.000 1.003 184 S CB -0.977 62.246 63.200 0.040 0.000 0.813 184 S HN 0.459 nan 8.310 nan 0.000 0.477 185 P HA 0.316 nan 4.420 nan 0.000 0.267 185 P C -0.082 177.234 177.300 0.027 0.000 1.289 185 P CA 0.216 63.327 63.100 0.019 0.000 0.866 185 P CB -0.040 31.660 31.700 -0.000 0.000 1.309 186 I N 1.772 122.365 120.570 0.039 0.000 2.312 186 I HA 0.189 4.359 4.170 -0.001 0.000 0.290 186 I C 0.773 176.939 176.117 0.081 0.000 1.008 186 I CA -1.138 60.190 61.300 0.046 0.000 1.226 186 I CB 1.095 39.115 38.000 0.034 0.000 1.371 186 I HN -0.253 nan 8.210 nan 0.000 0.468 187 I N 5.853 126.481 120.570 0.097 0.000 2.683 187 I HA 0.047 4.217 4.170 -0.001 0.000 0.286 187 I C 1.499 177.718 176.117 0.169 0.000 1.175 187 I CA 0.898 62.304 61.300 0.176 0.000 1.429 187 I CB -0.126 37.986 38.000 0.186 0.000 1.371 187 I HN 0.990 nan 8.210 nan 0.000 0.569 188 G N 4.598 113.555 108.800 0.261 0.000 2.267 188 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.257 188 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.257 188 G C 0.834 175.797 174.900 0.103 0.000 0.998 188 G CA 0.845 46.005 45.100 0.100 0.000 0.620 188 G HN 0.843 nan 8.290 nan 0.000 0.529 189 A N -0.068 122.821 122.820 0.115 0.000 2.134 189 A HA 0.655 4.974 4.320 -0.001 0.000 0.223 189 A C 2.534 180.213 177.584 0.159 0.000 1.738 189 A CA 1.482 53.592 52.037 0.121 0.000 0.722 189 A CB -0.870 18.181 19.000 0.084 0.000 1.346 189 A HN 1.440 nan 8.150 nan 0.000 0.557 190 G N -1.391 107.487 108.800 0.130 0.000 2.572 190 G HA2 0.370 4.330 3.960 -0.001 0.000 0.216 190 G HA3 0.370 4.330 3.960 -0.001 0.000 0.216 190 G C 0.090 175.084 174.900 0.156 0.000 1.133 190 G CA 1.206 46.384 45.100 0.129 0.000 0.791 190 G HN 0.642 nan 8.290 nan 0.000 0.538 191 L N -1.424 119.905 121.223 0.177 0.000 2.592 191 L HA 0.759 5.099 4.340 -0.001 0.000 0.258 191 L C -2.365 174.671 176.870 0.276 0.000 0.926 191 L CA -1.038 53.912 54.840 0.183 0.000 0.885 191 L CB 2.163 44.293 42.059 0.119 0.000 1.380 191 L HN -0.045 nan 8.230 nan 0.000 0.415 192 F N 4.582 124.577 119.950 0.075 0.000 2.596 192 F HA 0.812 5.338 4.527 -0.001 0.000 0.311 192 F C -1.603 174.228 175.800 0.053 0.000 1.116 192 F CA -0.555 57.492 58.000 0.079 0.000 0.957 192 F CB 2.055 41.121 39.000 0.111 0.000 1.250 192 F HN 0.259 nan 8.300 nan 0.000 0.444 193 V N 4.647 124.157 119.914 -0.675 0.000 2.656 193 V HA 0.480 4.600 4.120 -0.001 0.000 0.307 193 V C -1.475 174.223 176.094 -0.660 0.000 1.051 193 V CA -0.676 61.354 62.300 -0.451 0.000 0.893 193 V CB 1.932 33.580 31.823 -0.292 0.000 0.999 193 V HN 0.677 nan 8.190 nan 0.000 0.426 194 D N 2.972 123.181 120.400 -0.319 0.000 2.686 194 D HA 0.246 4.886 4.640 -0.001 0.000 0.249 194 D C 0.367 176.608 176.300 -0.098 0.000 1.260 194 D CA -0.439 53.468 54.000 -0.155 0.000 0.910 194 D CB 2.001 42.875 40.800 0.123 0.000 1.323 194 D HN 0.440 nan 8.370 nan 0.000 0.561 195 N N 2.130 120.728 118.700 -0.171 0.000 2.520 195 N HA -0.116 4.624 4.740 -0.001 0.000 0.185 195 N C 0.833 176.336 175.510 -0.012 0.000 1.068 195 N CA 0.931 53.913 53.050 -0.112 0.000 0.911 195 N CB 0.363 38.741 38.487 -0.181 0.000 0.961 195 N HN 0.350 nan 8.380 nan 0.000 0.446 196 E N -1.072 119.160 120.200 0.054 0.000 2.478 196 E HA 0.207 4.557 4.350 -0.001 0.000 0.194 196 E C 0.977 177.606 176.600 0.049 0.000 1.045 196 E CA 0.323 56.761 56.400 0.063 0.000 0.868 196 E CB 0.399 30.158 29.700 0.100 0.000 0.885 196 E HN 0.468 nan 8.360 nan 0.000 0.505 197 I N -2.257 118.339 120.570 0.044 0.000 3.650 197 I HA 0.398 4.568 4.170 -0.001 0.000 0.261 197 I C 1.025 177.158 176.117 0.027 0.000 1.154 197 I CA 0.224 61.548 61.300 0.040 0.000 1.418 197 I CB 0.932 38.968 38.000 0.061 0.000 1.539 197 I HN 0.064 nan 8.210 nan 0.000 0.449 198 G N 0.577 109.390 108.800 0.021 0.000 2.324 198 G HA2 0.611 4.570 3.960 -0.001 0.000 0.293 198 G HA3 0.611 4.570 3.960 -0.001 0.000 0.293 198 G C -2.146 172.761 174.900 0.011 0.000 1.297 198 G CA 0.007 45.119 45.100 0.019 0.000 0.853 198 G HN 0.373 nan 8.290 nan 0.000 0.535 199 A N -1.200 121.633 122.820 0.022 0.000 2.454 199 A HA 1.125 5.445 4.320 -0.001 0.000 0.302 199 A C -0.127 177.494 177.584 0.062 0.000 1.079 199 A CA 0.306 52.357 52.037 0.023 0.000 0.731 199 A CB 1.650 20.651 19.000 0.003 0.000 1.299 199 A HN 2.573 nan 8.150 nan 0.000 0.413 200 A N 0.565 123.443 122.820 0.096 0.000 2.549 200 A HA 0.915 5.235 4.320 -0.001 0.000 0.297 200 A C -0.367 177.310 177.584 0.155 0.000 1.061 200 A CA -0.102 52.003 52.037 0.114 0.000 0.690 200 A CB 1.357 20.408 19.000 0.086 0.000 1.287 200 A HN 1.551 nan 8.150 nan 0.000 0.402 201 T N -0.375 114.282 114.554 0.171 0.000 2.916 201 T HA 0.862 5.212 4.350 -0.001 0.000 0.292 201 T C -0.160 174.661 174.700 0.202 0.000 1.055 201 T CA -0.125 62.080 62.100 0.175 0.000 1.009 201 T CB 1.832 70.778 68.868 0.130 0.000 1.118 201 T HN 1.830 nan 8.240 nan 0.000 0.497 202 A N 0.764 123.668 122.820 0.140 0.000 2.356 202 A HA 0.867 5.187 4.320 -0.001 0.000 0.323 202 A C -0.057 177.448 177.584 -0.131 0.000 1.119 202 A CA -0.782 51.228 52.037 -0.045 0.000 0.790 202 A CB 1.794 20.795 19.000 0.001 0.000 1.273 202 A HN 0.867 nan 8.150 nan 0.000 0.452 203 T N -0.324 114.014 114.554 -0.359 0.000 2.924 203 T HA 0.759 5.109 4.350 -0.001 0.000 0.291 203 T C 0.251 174.769 174.700 -0.304 0.000 1.045 203 T CA 0.960 62.868 62.100 -0.320 0.000 1.015 203 T CB 1.171 69.550 68.868 -0.816 0.000 1.103 203 T HN 2.593 nan 8.240 nan 0.000 0.496 204 G N 2.051 110.785 108.800 -0.111 0.000 2.396 204 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.254 204 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.254 204 G C -1.352 173.519 174.900 -0.049 0.000 1.248 204 G CA -0.773 44.288 45.100 -0.066 0.000 1.033 204 G HN 0.969 nan 8.290 nan 0.000 0.502 205 H N 1.244 120.293 119.070 -0.036 0.000 3.017 205 H HA 0.398 4.953 4.556 -0.001 0.000 0.276 205 H C 1.784 177.104 175.328 -0.014 0.000 1.062 205 H CA 1.302 57.342 56.048 -0.014 0.000 1.486 205 H CB 0.923 30.680 29.762 -0.008 0.000 1.507 205 H HN 1.029 nan 8.280 nan 0.000 0.508 206 G N 3.414 112.246 108.800 0.052 0.000 2.649 206 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.220 206 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.220 206 G C 1.530 176.463 174.900 0.054 0.000 1.189 206 G CA 1.225 46.349 45.100 0.040 0.000 0.777 206 G HN 0.563 nan 8.290 nan 0.000 0.602 207 E N 0.507 120.746 120.200 0.065 0.000 2.114 207 E HA -0.111 4.239 4.350 -0.001 0.000 0.199 207 E C 2.590 179.222 176.600 0.053 0.000 1.008 207 E CA 1.439 57.872 56.400 0.055 0.000 0.810 207 E CB -0.087 29.649 29.700 0.060 0.000 0.739 207 E HN 0.458 nan 8.360 nan 0.000 0.456 208 E N -0.221 120.018 120.200 0.066 0.000 2.158 208 E HA -0.047 4.303 4.350 -0.001 0.000 0.191 208 E C 2.223 178.863 176.600 0.067 0.000 0.982 208 E CA 0.548 56.979 56.400 0.053 0.000 0.823 208 E CB -0.178 29.546 29.700 0.040 0.000 0.766 208 E HN 0.169 nan 8.360 nan 0.000 0.468 209 V N 1.568 121.524 119.914 0.069 0.000 2.453 209 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 209 V C 2.360 178.512 176.094 0.098 0.000 1.048 209 V CA 1.086 63.447 62.300 0.101 0.000 1.049 209 V CB -0.422 31.446 31.823 0.074 0.000 0.672 209 V HN 0.169 nan 8.190 nan 0.000 0.457 210 I N 0.183 120.793 120.570 0.067 0.000 2.202 210 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 210 I C 2.759 178.900 176.117 0.041 0.000 1.091 210 I CA 1.868 63.197 61.300 0.049 0.000 1.368 210 I CB -0.474 37.545 38.000 0.033 0.000 1.058 210 I HN 0.254 nan 8.210 nan 0.000 0.410 211 R N 1.067 121.592 120.500 0.041 0.000 2.117 211 R HA -0.204 4.135 4.340 -0.001 0.000 0.243 211 R C 2.000 178.321 176.300 0.035 0.000 1.143 211 R CA 2.252 58.371 56.100 0.032 0.000 0.968 211 R CB -0.361 29.958 30.300 0.031 0.000 0.863 211 R HN 0.487 nan 8.270 nan 0.000 0.444 212 T N -2.846 111.741 114.554 0.056 0.000 3.040 212 T HA 0.171 4.520 4.350 -0.001 0.000 0.250 212 T C 0.615 175.345 174.700 0.050 0.000 1.058 212 T CA 0.234 62.368 62.100 0.057 0.000 0.988 212 T CB 0.320 69.242 68.868 0.090 0.000 0.993 212 T HN 0.046 nan 8.240 nan 0.000 0.519 213 V N 1.320 121.268 119.914 0.056 0.000 5.830 213 V HA -0.241 3.878 4.120 -0.001 0.000 0.274 213 V C 1.901 178.024 176.094 0.047 0.000 0.632 213 V CA 0.451 62.777 62.300 0.044 0.000 0.594 213 V CB -2.736 29.088 31.823 0.002 0.000 0.249 213 V HN 0.697 nan 8.190 nan 0.000 0.697 214 G N 0.233 109.105 108.800 0.121 0.000 2.440 214 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 214 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 214 G C 1.252 176.021 174.900 -0.219 0.000 1.154 214 G CA 1.469 46.625 45.100 0.094 0.000 0.767 214 G HN 0.604 nan 8.290 nan 0.000 0.552 215 T N -0.837 113.724 114.554 0.013 0.000 3.014 215 T HA -0.004 4.346 4.350 -0.001 0.000 0.263 215 T C 2.012 176.683 174.700 -0.049 0.000 1.078 215 T CA 1.142 63.228 62.100 -0.023 0.000 1.135 215 T CB -0.164 68.837 68.868 0.221 0.000 0.895 215 T HN 0.496 nan 8.240 nan 0.000 0.480 216 H N 0.582 119.536 119.070 -0.193 0.000 2.389 216 H HA 0.064 4.620 4.556 -0.001 0.000 0.299 216 H C 1.959 177.108 175.328 -0.300 0.000 1.081 216 H CA 1.215 56.984 56.048 -0.464 0.000 1.345 216 H CB -0.351 29.060 29.762 -0.585 0.000 1.393 216 H HN 0.228 nan 8.280 nan 0.000 0.520 217 L N -0.267 120.794 121.223 -0.271 0.000 2.046 217 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 217 L C 2.200 178.886 176.870 -0.306 0.000 1.077 217 L CA 1.267 55.942 54.840 -0.275 0.000 0.747 217 L CB -0.729 41.207 42.059 -0.205 0.000 0.896 217 L HN 0.212 nan 8.230 nan 0.000 0.432 218 V N -1.064 118.630 119.914 -0.366 0.000 2.255 218 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 218 V C 2.494 178.476 176.094 -0.186 0.000 1.051 218 V CA 1.830 63.935 62.300 -0.325 0.000 1.018 218 V CB -0.526 31.048 31.823 -0.416 0.000 0.641 218 V HN 0.348 nan 8.190 nan 0.000 0.445 219 V N -0.101 119.737 119.914 -0.128 0.000 2.407 219 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 219 V C 2.509 178.538 176.094 -0.108 0.000 1.055 219 V CA 2.144 64.421 62.300 -0.037 0.000 1.049 219 V CB -0.605 31.326 31.823 0.180 0.000 0.662 219 V HN 0.601 nan 8.190 nan 0.000 0.455 220 E N 0.257 120.306 120.200 -0.251 0.000 2.208 220 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 220 E C 1.953 178.468 176.600 -0.142 0.000 0.988 220 E CA 1.092 57.357 56.400 -0.224 0.000 0.828 220 E CB -0.259 29.239 29.700 -0.335 0.000 0.763 220 E HN 0.590 nan 8.360 nan 0.000 0.478 221 L N -0.477 120.659 121.223 -0.144 0.000 2.179 221 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 221 L C 2.463 179.284 176.870 -0.082 0.000 1.096 221 L CA 0.773 55.547 54.840 -0.110 0.000 0.779 221 L CB -0.339 41.644 42.059 -0.127 0.000 0.922 221 L HN 0.216 nan 8.230 nan 0.000 0.443 222 M N -0.329 119.228 119.600 -0.072 0.000 2.213 222 M HA -0.186 4.293 4.480 -0.001 0.000 0.263 222 M C 1.965 178.248 176.300 -0.028 0.000 1.062 222 M CA 1.393 56.668 55.300 -0.042 0.000 1.105 222 M CB -0.515 32.071 32.600 -0.024 0.000 1.385 222 M HN 0.267 nan 8.290 nan 0.000 0.417 223 N N 0.978 119.660 118.700 -0.030 0.000 2.142 223 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 223 N C 1.029 176.525 175.510 -0.023 0.000 1.023 223 N CA 1.357 54.398 53.050 -0.015 0.000 0.852 223 N CB -0.064 38.414 38.487 -0.016 0.000 0.998 223 N HN 0.389 nan 8.380 nan 0.000 0.424 224 Q N -0.917 118.860 119.800 -0.039 0.000 2.344 224 Q HA 0.238 4.578 4.340 -0.001 0.000 0.212 224 Q C 0.462 176.442 176.000 -0.033 0.000 0.943 224 Q CA 0.359 56.140 55.803 -0.037 0.000 0.955 224 Q CB -0.071 28.639 28.738 -0.048 0.000 1.000 224 Q HN 0.530 nan 8.270 nan 0.000 0.488 225 G N 0.804 109.587 108.800 -0.028 0.000 2.175 225 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.244 225 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.244 225 G C 0.129 175.011 174.900 -0.031 0.000 0.982 225 G CA -0.425 44.660 45.100 -0.025 0.000 0.641 225 G HN 0.286 nan 8.290 nan 0.000 0.527 226 R N 0.573 121.049 120.500 -0.040 0.000 2.500 226 R HA 0.541 4.881 4.340 -0.001 0.000 0.275 226 R C 0.534 176.810 176.300 -0.039 0.000 1.051 226 R CA -0.072 56.001 56.100 -0.046 0.000 1.088 226 R CB 0.518 30.780 30.300 -0.063 0.000 1.063 226 R HN 0.128 nan 8.270 nan 0.000 0.511 227 T N 3.268 117.798 114.554 -0.040 0.000 2.903 227 T HA -0.001 4.349 4.350 -0.001 0.000 0.314 227 T C -1.520 173.158 174.700 -0.036 0.000 1.078 227 T CA -1.085 60.994 62.100 -0.035 0.000 1.114 227 T CB 0.715 69.559 68.868 -0.039 0.000 0.987 227 T HN 0.395 nan 8.240 nan 0.000 0.548 228 P HA -0.177 nan 4.420 nan 0.000 0.216 228 P C 1.627 178.915 177.300 -0.019 0.000 1.157 228 P CA 0.994 64.086 63.100 -0.014 0.000 0.880 228 P CB 0.180 31.887 31.700 0.012 0.000 0.791 229 Q N 0.204 119.988 119.800 -0.026 0.000 2.020 229 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 229 Q C 2.267 178.240 176.000 -0.044 0.000 0.982 229 Q CA 1.939 57.737 55.803 -0.008 0.000 0.838 229 Q CB -1.173 27.553 28.738 -0.020 0.000 0.899 229 Q HN 0.246 nan 8.270 nan 0.000 0.423 230 Q N -0.364 119.395 119.800 -0.068 0.000 2.077 230 Q HA -0.186 4.154 4.340 -0.001 0.000 0.206 230 Q C 2.074 178.001 176.000 -0.120 0.000 0.989 230 Q CA 1.809 57.550 55.803 -0.103 0.000 0.853 230 Q CB -0.428 28.261 28.738 -0.082 0.000 0.907 230 Q HN 0.530 nan 8.270 nan 0.000 0.418 231 A N 0.230 122.992 122.820 -0.096 0.000 1.883 231 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 231 A C 2.348 179.851 177.584 -0.136 0.000 1.186 231 A CA 1.519 53.487 52.037 -0.116 0.000 0.624 231 A CB -1.055 17.883 19.000 -0.103 0.000 0.822 231 A HN 0.536 nan 8.150 nan 0.000 0.444 232 C N -0.855 118.398 119.300 -0.078 0.000 2.432 232 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 232 C C 2.704 177.698 174.990 0.007 0.000 1.249 232 C CA 1.363 60.389 59.018 0.014 0.000 1.725 232 C CB -1.036 26.801 27.740 0.161 0.000 2.028 232 C HN 0.728 nan 8.230 nan 0.000 0.477 233 K N 0.909 121.183 120.400 -0.209 0.000 2.032 233 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 233 K C 2.130 178.515 176.600 -0.359 0.000 1.048 233 K CA 1.797 57.683 56.287 -0.667 0.000 0.927 233 K CB -0.294 31.678 32.500 -0.881 0.000 0.712 233 K HN 0.573 nan 8.250 nan 0.000 0.441 234 E N -0.284 119.780 120.200 -0.228 0.000 2.110 234 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 234 E C 1.745 178.284 176.600 -0.101 0.000 0.988 234 E CA 0.941 57.252 56.400 -0.149 0.000 0.804 234 E CB -0.085 29.538 29.700 -0.129 0.000 0.745 234 E HN 0.427 nan 8.360 nan 0.000 0.458 235 A N 0.520 123.273 122.820 -0.112 0.000 1.858 235 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 235 A C 2.424 180.050 177.584 0.070 0.000 1.190 235 A CA 1.500 53.475 52.037 -0.103 0.000 0.617 235 A CB -0.843 17.945 19.000 -0.352 0.000 0.827 235 A HN 0.232 nan 8.150 nan 0.000 0.443 236 V N 0.219 120.247 119.914 0.190 0.000 2.332 236 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 236 V C 2.423 178.607 176.094 0.150 0.000 1.055 236 V CA 2.408 64.873 62.300 0.274 0.000 1.038 236 V CB -0.803 31.264 31.823 0.408 0.000 0.651 236 V HN 0.661 nan 8.190 nan 0.000 0.450 237 E N -0.589 119.647 120.200 0.061 0.000 2.153 237 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 237 E C 2.457 179.072 176.600 0.025 0.000 0.988 237 E CA 0.882 57.300 56.400 0.031 0.000 0.811 237 E CB -0.131 29.550 29.700 -0.031 0.000 0.746 237 E HN 0.529 nan 8.360 nan 0.000 0.466 238 R N 0.320 120.830 120.500 0.017 0.000 2.075 238 R HA -0.049 4.291 4.340 -0.001 0.000 0.232 238 R C 2.366 178.687 176.300 0.036 0.000 1.126 238 R CA 0.939 57.046 56.100 0.013 0.000 0.963 238 R CB -0.174 30.123 30.300 -0.005 0.000 0.858 238 R HN 0.199 nan 8.270 nan 0.000 0.435 239 I N 0.252 120.863 120.570 0.069 0.000 2.252 239 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 239 I C 2.241 178.393 176.117 0.057 0.000 1.102 239 I CA 1.002 62.349 61.300 0.077 0.000 1.385 239 I CB -0.265 37.811 38.000 0.128 0.000 1.064 239 I HN -0.029 nan 8.210 nan 0.000 0.414 240 V N 1.144 121.095 119.914 0.063 0.000 2.287 240 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 240 V C 2.540 178.654 176.094 0.033 0.000 1.053 240 V CA 1.710 64.041 62.300 0.051 0.000 1.027 240 V CB -0.663 31.199 31.823 0.065 0.000 0.646 240 V HN 0.369 nan 8.190 nan 0.000 0.447 241 K N -0.182 120.234 120.400 0.027 0.000 2.097 241 K HA -0.021 4.298 4.320 -0.001 0.000 0.206 241 K C 1.954 178.562 176.600 0.015 0.000 1.049 241 K CA 1.426 57.723 56.287 0.017 0.000 0.933 241 K CB -0.559 31.947 32.500 0.010 0.000 0.717 241 K HN 0.446 nan 8.250 nan 0.000 0.442 242 I N 0.991 121.572 120.570 0.018 0.000 2.286 242 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 242 I C 2.376 178.501 176.117 0.013 0.000 1.104 242 I CA 0.794 62.103 61.300 0.015 0.000 1.397 242 I CB -0.384 37.628 38.000 0.019 0.000 1.072 242 I HN -0.076 nan 8.210 nan 0.000 0.417 243 V N -0.146 119.777 119.914 0.014 0.000 2.515 243 V HA -0.252 3.867 4.120 -0.001 0.000 0.250 243 V C 2.022 178.120 176.094 0.006 0.000 1.058 243 V CA 2.345 64.648 62.300 0.005 0.000 1.064 243 V CB -0.857 30.964 31.823 -0.003 0.000 0.675 243 V HN 0.550 nan 8.190 nan 0.000 0.461 244 N N 0.625 119.331 118.700 0.010 0.000 2.142 244 N HA -0.201 4.539 4.740 -0.001 0.000 0.186 244 N C 2.103 177.617 175.510 0.007 0.000 1.023 244 N CA 1.690 54.746 53.050 0.009 0.000 0.852 244 N CB -0.188 38.305 38.487 0.011 0.000 0.998 244 N HN 0.549 nan 8.380 nan 0.000 0.424 245 R N 0.452 120.956 120.500 0.007 0.000 2.120 245 R HA -0.013 4.326 4.340 -0.001 0.000 0.234 245 R C 1.808 178.111 176.300 0.005 0.000 1.123 245 R CA 0.865 56.969 56.100 0.005 0.000 0.975 245 R CB -0.157 30.146 30.300 0.005 0.000 0.866 245 R HN 0.307 nan 8.270 nan 0.000 0.446 246 R N -0.050 120.453 120.500 0.005 0.000 2.313 246 R HA 0.047 4.387 4.340 -0.001 0.000 0.199 246 R C 0.839 177.141 176.300 0.003 0.000 0.958 246 R CA 0.523 56.625 56.100 0.004 0.000 1.047 246 R CB 0.286 30.588 30.300 0.003 0.000 0.955 246 R HN 0.350 nan 8.270 nan 0.000 0.481 247 G N 1.937 110.739 108.800 0.003 0.000 2.221 247 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.265 247 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.265 247 G C -0.226 174.675 174.900 0.002 0.000 1.041 247 G CA 0.154 45.256 45.100 0.003 0.000 0.807 247 G HN 0.095 nan 8.290 nan 0.000 0.502 248 K N -0.267 120.133 120.400 -0.001 0.000 2.118 248 K HA 0.343 4.662 4.320 -0.001 0.000 0.254 248 K C 0.071 176.667 176.600 -0.005 0.000 0.961 248 K CA -1.064 55.219 56.287 -0.007 0.000 0.876 248 K CB 1.162 33.653 32.500 -0.016 0.000 1.077 248 K HN 0.259 nan 8.250 nan 0.000 0.440 249 N N 1.330 120.025 118.700 -0.008 0.000 2.422 249 N HA 0.013 4.752 4.740 -0.001 0.000 0.264 249 N C 0.892 176.396 175.510 -0.009 0.000 1.063 249 N CA -0.211 52.837 53.050 -0.003 0.000 0.959 249 N CB 0.459 38.946 38.487 -0.000 0.000 1.087 249 N HN 0.378 nan 8.380 nan 0.000 0.483 250 L N 4.056 125.280 121.223 0.001 0.000 2.189 250 L HA -0.117 4.223 4.340 -0.001 0.000 0.214 250 L C 1.993 178.863 176.870 0.001 0.000 1.097 250 L CA 1.663 56.505 54.840 0.004 0.000 0.764 250 L CB -0.439 41.635 42.059 0.025 0.000 0.900 250 L HN 0.614 nan 8.230 nan 0.000 0.436 251 K N -0.462 119.943 120.400 0.007 0.000 2.280 251 K HA -0.135 4.185 4.320 -0.001 0.000 0.202 251 K C 1.493 178.093 176.600 -0.000 0.000 1.047 251 K CA 1.274 57.568 56.287 0.012 0.000 0.942 251 K CB -0.135 32.376 32.500 0.019 0.000 0.739 251 K HN 0.368 nan 8.250 nan 0.000 0.457 252 D N -0.199 120.184 120.400 -0.028 0.000 2.323 252 D HA 0.017 4.656 4.640 -0.001 0.000 0.209 252 D C 0.428 176.609 176.300 -0.199 0.000 0.973 252 D CA 0.438 54.400 54.000 -0.063 0.000 0.874 252 D CB 0.095 40.861 40.800 -0.056 0.000 0.930 252 D HN 0.347 nan 8.370 nan 0.000 0.521 253 I N -0.705 119.752 120.570 -0.188 0.000 2.474 253 I HA 0.483 4.653 4.170 -0.001 0.000 0.294 253 I C -0.949 175.107 176.117 -0.102 0.000 1.005 253 I CA -0.742 60.363 61.300 -0.326 0.000 1.113 253 I CB 2.269 40.129 38.000 -0.234 0.000 1.289 253 I HN -0.392 nan 8.210 nan 0.000 0.436 254 Q N 4.877 124.700 119.800 0.037 0.000 2.413 254 Q HA 0.878 5.217 4.340 -0.001 0.000 0.276 254 Q C -2.028 174.000 176.000 0.047 0.000 1.099 254 Q CA -0.723 55.136 55.803 0.093 0.000 0.814 254 Q CB 2.337 31.163 28.738 0.146 0.000 1.379 254 Q HN 0.720 nan 8.270 nan 0.000 0.436 255 V N 1.765 121.610 119.914 -0.115 0.000 2.851 255 V HA 0.847 4.966 4.120 -0.001 0.000 0.290 255 V C -0.553 175.266 176.094 -0.460 0.000 1.330 255 V CA -0.145 61.981 62.300 -0.289 0.000 0.944 255 V CB 2.023 33.723 31.823 -0.205 0.000 1.090 255 V HN 0.848 nan 8.190 nan 0.000 0.436 256 G N 2.619 110.968 108.800 -0.752 0.000 2.672 256 G HA2 0.874 4.834 3.960 -0.001 0.000 0.292 256 G HA3 0.874 4.834 3.960 -0.001 0.000 0.292 256 G C -1.956 172.376 174.900 -0.945 0.000 1.375 256 G CA -0.559 44.088 45.100 -0.755 0.000 0.890 256 G HN 0.367 nan 8.290 nan 0.000 0.476 257 F N -0.347 119.501 119.950 -0.170 0.000 2.599 257 F HA 0.659 5.186 4.527 -0.001 0.000 0.311 257 F C 0.317 176.054 175.800 -0.105 0.000 1.076 257 F CA -0.986 56.950 58.000 -0.106 0.000 0.937 257 F CB 2.355 41.332 39.000 -0.038 0.000 1.282 257 F HN 0.536 nan 8.300 nan 0.000 0.460 258 I N 0.417 121.042 120.570 0.091 0.000 2.646 258 I HA 1.011 5.180 4.170 -0.001 0.000 0.299 258 I C -0.989 175.149 176.117 0.035 0.000 1.036 258 I CA -0.905 60.360 61.300 -0.057 0.000 1.074 258 I CB 1.961 39.862 38.000 -0.164 0.000 1.258 258 I HN 0.646 nan 8.210 nan 0.000 0.430 259 A N 5.016 127.850 122.820 0.023 0.000 2.539 259 A HA 0.900 5.219 4.320 -0.001 0.000 0.296 259 A C -1.780 175.855 177.584 0.086 0.000 1.073 259 A CA -0.579 51.490 52.037 0.054 0.000 0.700 259 A CB 2.088 21.108 19.000 0.034 0.000 1.296 259 A HN 0.686 nan 8.150 nan 0.000 0.405 260 L N 1.737 123.008 121.223 0.080 0.000 2.431 260 L HA 0.611 4.950 4.340 -0.001 0.000 0.266 260 L C -0.588 176.323 176.870 0.068 0.000 0.978 260 L CA -0.332 54.570 54.840 0.103 0.000 0.822 260 L CB 2.088 44.203 42.059 0.093 0.000 1.310 260 L HN 1.007 nan 8.230 nan 0.000 0.409 261 N N 2.219 120.960 118.700 0.069 0.000 2.741 261 N HA 0.377 5.117 4.740 -0.001 0.000 0.310 261 N C 0.241 175.778 175.510 0.045 0.000 1.295 261 N CA -0.566 52.511 53.050 0.045 0.000 0.893 261 N CB 0.495 39.002 38.487 0.033 0.000 1.247 261 N HN 0.255 nan 8.380 nan 0.000 0.596 262 K N 0.011 120.430 120.400 0.032 0.000 2.280 262 K HA 0.004 4.323 4.320 -0.001 0.000 0.202 262 K C 0.696 177.317 176.600 0.035 0.000 1.047 262 K CA 1.022 57.326 56.287 0.028 0.000 0.942 262 K CB -0.181 32.332 32.500 0.021 0.000 0.739 262 K HN 0.580 nan 8.250 nan 0.000 0.457 263 K N -0.627 119.797 120.400 0.041 0.000 2.404 263 K HA 0.078 4.397 4.320 -0.001 0.000 0.194 263 K C 0.762 177.404 176.600 0.070 0.000 1.023 263 K CA 0.640 56.955 56.287 0.047 0.000 1.094 263 K CB 0.586 33.109 32.500 0.038 0.000 0.841 263 K HN 0.270 nan 8.250 nan 0.000 0.523 264 G N 2.161 111.014 108.800 0.089 0.000 2.141 264 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.242 264 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.242 264 G C -0.319 174.698 174.900 0.195 0.000 0.982 264 G CA -0.094 45.086 45.100 0.133 0.000 0.662 264 G HN 0.378 nan 8.290 nan 0.000 0.527 265 E N -0.412 119.874 120.200 0.143 0.000 2.343 265 E HA 0.605 4.954 4.350 -0.001 0.000 0.269 265 E C 0.109 176.823 176.600 0.189 0.000 1.047 265 E CA -0.459 56.011 56.400 0.116 0.000 0.874 265 E CB 0.555 30.270 29.700 0.024 0.000 1.033 265 E HN 0.635 nan 8.360 nan 0.000 0.409 266 Y N -0.902 119.428 120.300 0.050 0.000 2.609 266 Y HA 0.862 5.411 4.550 -0.001 0.000 0.342 266 Y C -0.148 175.769 175.900 0.029 0.000 1.058 266 Y CA -1.070 57.052 58.100 0.036 0.000 1.055 266 Y CB 1.500 39.997 38.460 0.062 0.000 1.292 266 Y HN 0.530 nan 8.280 nan 0.000 0.476 267 G N -0.211 108.638 108.800 0.082 0.000 2.608 267 G HA2 0.822 4.781 3.960 -0.001 0.000 0.291 267 G HA3 0.822 4.781 3.960 -0.001 0.000 0.291 267 G C -2.096 172.779 174.900 -0.041 0.000 1.425 267 G CA -0.486 44.612 45.100 -0.004 0.000 0.787 267 G HN 1.537 nan 8.290 nan 0.000 0.484 268 A N -1.081 121.745 122.820 0.011 0.000 2.597 268 A HA 0.866 5.185 4.320 -0.001 0.000 0.292 268 A C -2.053 175.678 177.584 0.244 0.000 1.057 268 A CA -0.537 51.498 52.037 -0.002 0.000 0.674 268 A CB 1.429 20.253 19.000 -0.294 0.000 1.278 268 A HN 2.132 nan 8.150 nan 0.000 0.416 269 Y N -1.031 119.321 120.300 0.086 0.000 2.583 269 Y HA 0.504 5.054 4.550 -0.001 0.000 0.330 269 Y C -0.879 175.062 175.900 0.069 0.000 1.185 269 Y CA -0.486 57.687 58.100 0.121 0.000 1.107 269 Y CB 1.376 39.904 38.460 0.112 0.000 1.344 269 Y HN 1.274 nan 8.280 nan 0.000 0.463 270 C N 4.232 123.435 119.300 -0.163 0.000 3.241 270 C HA 0.483 4.942 4.460 -0.001 0.000 0.312 270 C C 1.417 176.393 174.990 -0.022 0.000 1.350 270 C CA -0.933 58.029 59.018 -0.094 0.000 1.415 270 C CB 1.267 28.893 27.740 -0.190 0.000 1.770 270 C HN 0.983 nan 8.230 nan 0.000 0.466 271 I N 0.461 121.043 120.570 0.020 0.000 2.226 271 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 271 I C 0.988 177.168 176.117 0.104 0.000 1.100 271 I CA 1.684 63.034 61.300 0.083 0.000 1.374 271 I CB -0.163 37.867 38.000 0.049 0.000 1.057 271 I HN 0.660 nan 8.210 nan 0.000 0.413 272 Q N 0.291 120.110 119.800 0.032 0.000 2.387 272 Q HA 0.260 4.600 4.340 -0.001 0.000 0.273 272 Q C -0.963 174.912 176.000 -0.208 0.000 1.089 272 Q CA -0.908 54.892 55.803 -0.006 0.000 0.824 272 Q CB 2.129 30.857 28.738 -0.016 0.000 1.367 272 Q HN -0.023 nan 8.270 nan 0.000 0.443 273 D N -0.583 119.484 120.400 -0.555 0.000 2.378 273 D HA 0.255 4.895 4.640 -0.001 0.000 0.238 273 D C 0.854 176.947 176.300 -0.345 0.000 1.180 273 D CA 1.962 55.423 54.000 -0.899 0.000 0.895 273 D CB 0.573 40.648 40.800 -1.209 0.000 1.192 273 D HN 0.735 nan 8.370 nan 0.000 0.438 274 G N 1.326 109.969 108.800 -0.261 0.000 2.184 274 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.206 274 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.206 274 G C 0.167 175.121 174.900 0.091 0.000 0.995 274 G CA 0.041 45.103 45.100 -0.064 0.000 0.651 274 G HN 0.480 nan 8.290 nan 0.000 0.511 275 F N 2.380 122.240 119.950 -0.149 0.000 2.380 275 F HA 0.679 5.206 4.527 -0.001 0.000 0.321 275 F C 0.115 175.804 175.800 -0.186 0.000 1.103 275 F CA -0.483 57.354 58.000 -0.272 0.000 1.067 275 F CB 1.026 39.724 39.000 -0.504 0.000 1.265 275 F HN 0.403 nan 8.300 nan 0.000 0.517 276 N N 1.606 119.650 118.700 -1.093 0.000 2.396 276 N HA 0.620 5.359 4.740 -0.001 0.000 0.275 276 N C -1.798 173.058 175.510 -1.091 0.000 1.218 276 N CA -0.828 51.754 53.050 -0.781 0.000 0.812 276 N CB 2.003 40.248 38.487 -0.402 0.000 1.592 276 N HN 0.545 nan 8.380 nan 0.000 0.480 277 F N -1.994 117.586 119.950 -0.616 0.000 2.613 277 F HA 0.969 5.496 4.527 -0.001 0.000 0.314 277 F C -1.073 174.603 175.800 -0.207 0.000 1.075 277 F CA -1.587 56.157 58.000 -0.426 0.000 0.945 277 F CB 1.279 40.154 39.000 -0.208 0.000 1.310 277 F HN 0.695 nan 8.300 nan 0.000 0.467 278 A N 1.583 124.357 122.820 -0.076 0.000 2.305 278 A HA 0.787 5.106 4.320 -0.001 0.000 0.322 278 A C -1.321 176.253 177.584 -0.016 0.000 1.187 278 A CA -0.791 51.167 52.037 -0.132 0.000 0.825 278 A CB 1.159 20.108 19.000 -0.085 0.000 1.164 278 A HN 0.849 nan 8.150 nan 0.000 0.498 279 V N 3.549 123.382 119.914 -0.136 0.000 2.444 279 V HA 0.379 4.499 4.120 -0.001 0.000 0.294 279 V C -0.663 175.319 176.094 -0.187 0.000 1.022 279 V CA -0.527 61.664 62.300 -0.180 0.000 0.850 279 V CB 1.292 32.905 31.823 -0.351 0.000 0.992 279 V HN 0.930 nan 8.190 nan 0.000 0.426 280 H N 4.413 123.341 119.070 -0.236 0.000 2.646 280 H HA 0.632 5.187 4.556 -0.001 0.000 0.328 280 H C -0.973 174.104 175.328 -0.418 0.000 0.998 280 H CA -0.682 55.135 56.048 -0.386 0.000 1.225 280 H CB 1.840 31.352 29.762 -0.417 0.000 1.457 280 H HN 0.942 nan 8.280 nan 0.000 0.505 281 D N 1.652 121.947 120.400 -0.176 0.000 2.961 281 D HA 0.078 4.717 4.640 -0.001 0.000 0.257 281 D C 0.577 176.802 176.300 -0.125 0.000 1.211 281 D CA -0.464 53.495 54.000 -0.069 0.000 1.066 281 D CB 0.556 41.397 40.800 0.067 0.000 1.291 281 D HN 0.324 nan 8.370 nan 0.000 0.629 282 Q N -0.959 118.932 119.800 0.151 0.000 2.472 282 Q HA 0.142 4.482 4.340 -0.001 0.000 0.208 282 Q C 1.311 177.350 176.000 0.065 0.000 0.958 282 Q CA 0.647 56.567 55.803 0.195 0.000 0.932 282 Q CB 0.114 28.994 28.738 0.237 0.000 1.007 282 Q HN 0.276 nan 8.270 nan 0.000 0.508 283 K N -0.066 120.333 120.400 -0.002 0.000 2.487 283 K HA 0.092 4.412 4.320 -0.001 0.000 0.192 283 K C 0.283 176.804 176.600 -0.131 0.000 1.027 283 K CA 0.564 56.828 56.287 -0.039 0.000 1.054 283 K CB 0.211 32.696 32.500 -0.025 0.000 0.824 283 K HN 0.312 nan 8.250 nan 0.000 0.510 284 G N 1.174 109.830 108.800 -0.240 0.000 2.549 284 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.404 284 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.404 284 G C -1.286 173.164 174.900 -0.751 0.000 1.292 284 G CA -0.815 44.008 45.100 -0.462 0.000 0.935 284 G HN 0.265 nan 8.290 nan 0.000 0.512 285 N N 0.697 118.886 118.700 -0.853 0.000 2.399 285 N HA 0.749 5.488 4.740 -0.001 0.000 0.295 285 N C 0.165 175.449 175.510 -0.377 0.000 1.048 285 N CA -0.449 52.148 53.050 -0.754 0.000 0.886 285 N CB 0.806 38.831 38.487 -0.771 0.000 1.185 285 N HN 0.918 nan 8.380 nan 0.000 0.487 286 R N 2.008 122.334 120.500 -0.291 0.000 2.663 286 R HA 0.412 4.752 4.340 -0.001 0.000 0.267 286 R C -1.856 174.289 176.300 -0.257 0.000 1.038 286 R CA -0.902 55.062 56.100 -0.228 0.000 0.886 286 R CB 0.504 30.692 30.300 -0.188 0.000 1.249 286 R HN 0.343 nan 8.270 nan 0.000 0.463 287 L N 1.695 122.771 121.223 -0.246 0.000 2.276 287 L HA 0.413 4.753 4.340 -0.001 0.000 0.286 287 L C -0.191 176.451 176.870 -0.381 0.000 1.061 287 L CA 0.275 54.918 54.840 -0.328 0.000 0.807 287 L CB 1.035 42.946 42.059 -0.246 0.000 1.177 287 L HN 0.649 nan 8.230 nan 0.000 0.429 288 E N 2.126 121.934 120.200 -0.654 0.000 2.281 288 E HA 0.577 4.926 4.350 -0.001 0.000 0.262 288 E C -0.985 175.280 176.600 -0.558 0.000 0.933 288 E CA -0.857 55.198 56.400 -0.574 0.000 0.809 288 E CB 1.831 31.171 29.700 -0.599 0.000 1.242 288 E HN 0.432 nan 8.360 nan 0.000 0.418 289 T N 3.156 117.599 114.554 -0.185 0.000 2.847 289 T HA 0.305 4.655 4.350 -0.001 0.000 0.291 289 T C -2.266 172.545 174.700 0.186 0.000 0.998 289 T CA -1.276 60.816 62.100 -0.014 0.000 0.967 289 T CB 1.119 69.974 68.868 -0.021 0.000 0.954 289 T HN 0.336 nan 8.240 nan 0.000 0.441 290 P HA 0.184 nan 4.420 nan 0.000 0.270 290 P C 0.567 177.998 177.300 0.218 0.000 1.221 290 P CA -0.239 63.057 63.100 0.326 0.000 0.788 290 P CB 0.445 32.334 31.700 0.315 0.000 0.904 291 G N 0.146 109.015 108.800 0.115 0.000 2.634 291 G HA2 0.531 4.491 3.960 -0.001 0.000 0.255 291 G HA3 0.531 4.491 3.960 -0.001 0.000 0.255 291 G C -0.846 173.607 174.900 -0.744 0.000 1.205 291 G CA -0.529 44.499 45.100 -0.121 0.000 0.884 291 G HN 0.587 nan 8.290 nan 0.000 0.549 292 F N -2.884 116.531 119.950 -0.893 0.000 2.688 292 F HA 0.669 5.196 4.527 -0.001 0.000 0.308 292 F C 0.485 176.149 175.800 -0.227 0.000 1.117 292 F CA -0.917 56.621 58.000 -0.771 0.000 0.976 292 F CB 1.003 39.800 39.000 -0.338 0.000 1.291 292 F HN 0.647 nan 8.300 nan 0.000 0.439 293 A N 1.311 124.165 122.820 0.057 0.000 1.898 293 A HA 0.229 4.549 4.320 -0.001 0.000 0.214 293 A C 0.726 178.370 177.584 0.100 0.000 1.183 293 A CA 1.195 53.323 52.037 0.152 0.000 0.622 293 A CB -0.352 18.801 19.000 0.255 0.000 0.824 293 A HN 0.720 nan 8.150 nan 0.000 0.444 294 L N 0.000 121.336 121.223 0.188 0.000 2.949 294 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 294 L CA 0.000 54.938 54.840 0.162 0.000 0.813 294 L CB 0.000 42.146 42.059 0.145 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502