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 1yrh_1_F DATA FIRST_RESID 2 DATA SEQUENCE TAPVKLAIVF YSSTGTGYAX AQEAAEAGRA AGAEVRLLKV RETAPQDVID DATA SEQUENCE GQDAWKANIE AXKDVPEATP ADLEWAEAIV FSSPTRFGGA TSQXRAFIDT DATA SEQUENCE LGGLWSSGKL ANKTFSAXTS AQNVNGGQET TLQTLYXTAX HWGAVLTPPG DATA SEQUENCE YTDEVIFKSG GNPYGASVTA NGQPLLENDR ASIRHQVRRQ VELTAKLLEG DATA SEQUENCE GS 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 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.100 62.100 0.000 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 A N 2.863 125.683 122.820 -0.000 0.000 2.252 3 A HA 0.843 5.163 4.320 0.000 0.000 0.305 3 A C -2.350 175.233 177.584 -0.001 0.000 1.097 3 A CA -1.203 50.836 52.037 0.005 0.000 0.849 3 A CB -0.578 18.426 19.000 0.006 0.000 1.142 3 A HN 0.466 nan 8.150 nan 0.000 0.499 4 P HA 0.426 nan 4.420 nan 0.000 0.276 4 P C -0.927 176.363 177.300 -0.017 0.000 1.244 4 P CA -0.503 62.602 63.100 0.007 0.000 0.801 4 P CB 0.596 32.314 31.700 0.031 0.000 1.006 5 V N 2.546 122.444 119.914 -0.027 0.000 2.470 5 V HA 0.038 4.158 4.120 0.000 0.000 0.276 5 V C 0.794 176.825 176.094 -0.106 0.000 1.040 5 V CA -0.178 62.081 62.300 -0.069 0.000 1.008 5 V CB -0.328 31.466 31.823 -0.048 0.000 0.990 5 V HN 0.448 nan 8.190 nan 0.000 0.477 6 K N 5.074 125.311 120.400 -0.271 0.000 2.336 6 K HA 0.246 4.566 4.320 0.000 0.000 0.290 6 K C -0.577 175.807 176.600 -0.360 0.000 1.067 6 K CA -0.279 55.660 56.287 -0.581 0.000 0.962 6 K CB 0.317 31.959 32.500 -1.431 0.000 1.008 6 K HN 0.390 nan 8.250 nan 0.000 0.467 7 L N 3.035 124.263 121.223 0.008 0.000 2.305 7 L HA 0.449 4.789 4.340 0.000 0.000 0.284 7 L C -0.903 176.188 176.870 0.368 0.000 1.013 7 L CA -0.401 54.524 54.840 0.142 0.000 0.819 7 L CB 1.262 43.386 42.059 0.109 0.000 1.227 7 L HN 0.624 nan 8.230 nan 0.000 0.417 8 A N 6.593 129.620 122.820 0.345 0.000 2.271 8 A HA 0.687 5.007 4.320 0.000 0.000 0.317 8 A C -0.418 177.320 177.584 0.256 0.000 1.245 8 A CA -0.414 51.843 52.037 0.366 0.000 0.857 8 A CB 0.211 19.468 19.000 0.427 0.000 1.175 8 A HN 0.699 nan 8.150 nan 0.000 0.512 9 I N 4.229 124.928 120.570 0.215 0.000 2.395 9 I HA 0.150 4.320 4.170 0.000 0.000 0.282 9 I C -0.549 175.707 176.117 0.231 0.000 1.107 9 I CA -0.470 60.947 61.300 0.195 0.000 1.210 9 I CB 0.940 39.020 38.000 0.134 0.000 1.456 9 I HN 0.273 nan 8.210 nan 0.000 0.504 10 V N 6.538 126.571 119.914 0.199 0.000 2.455 10 V HA 0.247 4.367 4.120 0.000 0.000 0.273 10 V C -0.038 176.043 176.094 -0.022 0.000 1.045 10 V CA -0.100 62.183 62.300 -0.028 0.000 0.976 10 V CB 0.158 31.837 31.823 -0.240 0.000 0.993 10 V HN 0.513 nan 8.190 nan 0.000 0.475 11 F N 4.711 124.566 119.950 -0.158 0.000 2.620 11 F HA 0.832 5.359 4.527 0.000 0.000 0.320 11 F C -1.311 174.460 175.800 -0.049 0.000 1.069 11 F CA -1.571 56.377 58.000 -0.087 0.000 0.953 11 F CB 1.774 40.760 39.000 -0.023 0.000 1.322 11 F HN 0.390 nan 8.300 nan 0.000 0.479 12 Y N 0.877 121.109 120.300 -0.113 0.000 2.477 12 Y HA 0.678 5.228 4.550 0.000 0.000 0.347 12 Y C -1.090 174.892 175.900 0.135 0.000 0.981 12 Y CA -0.632 57.368 58.100 -0.167 0.000 1.033 12 Y CB 2.083 40.447 38.460 -0.160 0.000 1.245 12 Y HN 0.997 nan 8.280 nan 0.000 0.455 13 S N 2.082 117.300 115.700 -0.804 0.000 2.556 13 S HA 0.544 5.014 4.470 0.000 0.000 0.271 13 S C -0.634 173.468 174.600 -0.830 0.000 1.135 13 S CA -0.285 57.621 58.200 -0.490 0.000 0.858 13 S CB 1.733 64.931 63.200 -0.004 0.000 1.114 13 S HN 0.755 nan 8.310 nan 0.000 0.468 14 S N 0.942 116.377 115.700 -0.442 0.000 2.506 14 S HA 0.111 4.581 4.470 0.000 0.000 0.230 14 S C 1.265 175.732 174.600 -0.223 0.000 1.066 14 S CA 0.791 58.721 58.200 -0.450 0.000 0.940 14 S CB 0.338 63.035 63.200 -0.839 0.000 0.818 14 S HN 0.958 nan 8.310 nan 0.000 0.518 15 T N -2.034 112.420 114.554 -0.167 0.000 3.275 15 T HA 0.604 4.954 4.350 0.000 0.000 0.298 15 T C 0.901 175.599 174.700 -0.004 0.000 0.988 15 T CA 0.725 62.794 62.100 -0.051 0.000 0.936 15 T CB 0.792 69.613 68.868 -0.078 0.000 1.159 15 T HN 0.476 nan 8.240 nan 0.000 0.519 16 G N 2.005 110.814 108.800 0.015 0.000 3.426 16 G HA2 -0.291 3.669 3.960 0.000 0.000 0.196 16 G HA3 -0.291 3.669 3.960 0.000 0.000 0.196 16 G C 1.359 176.293 174.900 0.056 0.000 1.763 16 G CA 0.663 45.807 45.100 0.073 0.000 1.210 16 G HN 0.887 nan 8.290 nan 0.000 0.472 17 T N 0.324 114.883 114.554 0.008 0.000 2.699 17 T HA 0.079 4.429 4.350 0.000 0.000 0.268 17 T C 2.524 177.212 174.700 -0.019 0.000 1.036 17 T CA 2.367 64.458 62.100 -0.014 0.000 1.147 17 T CB -1.031 67.827 68.868 -0.017 0.000 0.862 17 T HN 1.458 nan 8.240 nan 0.000 0.446 18 G N -0.143 108.666 108.800 0.014 0.000 2.422 18 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 18 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 18 G C 1.395 176.278 174.900 -0.029 0.000 1.146 18 G CA 0.850 45.977 45.100 0.046 0.000 0.769 18 G HN 0.579 nan 8.290 nan 0.000 0.547 19 Y N 1.953 122.149 120.300 -0.174 0.000 2.220 19 Y HA 0.431 4.981 4.550 0.000 0.000 0.291 19 Y C 2.069 177.748 175.900 -0.369 0.000 1.129 19 Y CA -0.015 57.850 58.100 -0.392 0.000 1.161 19 Y CB -0.616 37.764 38.460 -0.134 0.000 0.997 19 Y HN 0.305 nan 8.280 nan 0.000 0.522 23 Q N -0.071 119.454 119.800 -0.458 0.000 2.020 23 Q HA -0.139 4.202 4.340 0.000 0.000 0.198 23 Q C 1.813 177.682 176.000 -0.217 0.000 0.974 23 Q CA 1.580 57.168 55.803 -0.359 0.000 0.829 23 Q CB -0.113 28.348 28.738 -0.463 0.000 0.894 23 Q HN 0.593 nan 8.270 nan 0.000 0.433 24 E N 1.155 121.236 120.200 -0.198 0.000 2.130 24 E HA -0.222 4.128 4.350 0.000 0.000 0.196 24 E C 1.689 178.235 176.600 -0.091 0.000 0.998 24 E CA 1.611 57.936 56.400 -0.124 0.000 0.806 24 E CB -0.262 29.374 29.700 -0.106 0.000 0.738 24 E HN 0.354 nan 8.360 nan 0.000 0.459 25 A N 0.544 123.305 122.820 -0.098 0.000 1.902 25 A HA -0.020 4.300 4.320 0.000 0.000 0.217 25 A C 2.450 180.005 177.584 -0.048 0.000 1.181 25 A CA 2.145 54.144 52.037 -0.063 0.000 0.623 25 A CB -0.989 17.975 19.000 -0.059 0.000 0.818 25 A HN 0.397 nan 8.150 nan 0.000 0.443 26 A N -0.501 122.280 122.820 -0.065 0.000 1.898 26 A HA -0.119 4.201 4.320 0.000 0.000 0.216 26 A C 1.892 179.457 177.584 -0.031 0.000 1.181 26 A CA 1.938 53.953 52.037 -0.036 0.000 0.620 26 A CB -0.512 18.459 19.000 -0.049 0.000 0.819 26 A HN 0.515 nan 8.150 nan 0.000 0.442 27 E N -0.051 120.119 120.200 -0.050 0.000 2.049 27 E HA -0.176 4.174 4.350 0.000 0.000 0.198 27 E C 2.193 178.779 176.600 -0.024 0.000 1.007 27 E CA 1.764 58.141 56.400 -0.039 0.000 0.809 27 E CB -0.391 29.279 29.700 -0.050 0.000 0.749 27 E HN 0.566 nan 8.360 nan 0.000 0.450 28 A N 0.011 122.815 122.820 -0.026 0.000 1.972 28 A HA -0.074 4.247 4.320 0.000 0.000 0.219 28 A C 2.376 179.953 177.584 -0.012 0.000 1.169 28 A CA 1.710 53.737 52.037 -0.018 0.000 0.635 28 A CB -1.112 17.877 19.000 -0.019 0.000 0.810 28 A HN 0.394 nan 8.150 nan 0.000 0.446 29 G N -0.345 108.451 108.800 -0.007 0.000 2.421 29 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 29 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 29 G C 1.796 176.705 174.900 0.014 0.000 1.171 29 G CA 0.875 45.980 45.100 0.008 0.000 0.775 29 G HN 0.577 nan 8.290 nan 0.000 0.543 30 R N 0.454 120.961 120.500 0.013 0.000 2.073 30 R HA 0.145 4.485 4.340 0.000 0.000 0.229 30 R C 2.998 179.303 176.300 0.008 0.000 1.120 30 R CA 0.887 56.996 56.100 0.015 0.000 0.967 30 R CB -0.449 29.858 30.300 0.012 0.000 0.862 30 R HN 0.312 nan 8.270 nan 0.000 0.436 31 A N 1.503 124.324 122.820 0.001 0.000 2.032 31 A HA -0.162 4.158 4.320 0.000 0.000 0.221 31 A C 2.292 179.876 177.584 -0.000 0.000 1.165 31 A CA 1.824 53.860 52.037 -0.001 0.000 0.645 31 A CB -0.452 18.545 19.000 -0.005 0.000 0.807 31 A HN 0.417 nan 8.150 nan 0.000 0.453 32 A N -2.326 120.493 122.820 -0.001 0.000 1.930 32 A HA 0.392 4.712 4.320 0.000 0.000 0.215 32 A C 1.972 179.557 177.584 0.002 0.000 1.176 32 A CA 1.690 53.725 52.037 -0.003 0.000 0.632 32 A CB -0.492 18.503 19.000 -0.009 0.000 0.819 32 A HN 1.764 nan 8.150 nan 0.000 0.445 33 G N -2.821 105.984 108.800 0.008 0.000 2.273 33 G HA2 0.269 4.230 3.960 0.000 0.000 0.162 33 G HA3 0.269 4.230 3.960 0.000 0.000 0.162 33 G C 0.381 175.294 174.900 0.021 0.000 1.006 33 G CA 0.161 45.269 45.100 0.013 0.000 0.704 33 G HN 1.351 nan 8.290 nan 0.000 0.487 34 A N 0.228 123.062 122.820 0.023 0.000 2.366 34 A HA 0.635 4.955 4.320 0.000 0.000 0.249 34 A C 0.409 178.035 177.584 0.070 0.000 1.084 34 A CA 0.436 52.494 52.037 0.035 0.000 0.794 34 A CB 0.444 19.462 19.000 0.029 0.000 1.034 34 A HN 0.494 nan 8.150 nan 0.000 0.491 35 E N 1.196 121.459 120.200 0.105 0.000 2.105 35 E HA 0.443 4.793 4.350 0.000 0.000 0.285 35 E C -1.021 175.752 176.600 0.287 0.000 1.055 35 E CA -0.328 56.187 56.400 0.193 0.000 0.843 35 E CB 0.490 30.348 29.700 0.265 0.000 1.067 35 E HN 0.393 nan 8.360 nan 0.000 0.398 36 V N 4.964 125.004 119.914 0.210 0.000 2.713 36 V HA 0.487 4.607 4.120 0.000 0.000 0.307 36 V C 0.168 176.364 176.094 0.169 0.000 1.052 36 V CA -0.670 61.750 62.300 0.200 0.000 0.967 36 V CB 1.762 33.648 31.823 0.105 0.000 1.019 36 V HN 0.667 nan 8.190 nan 0.000 0.459 37 R N 2.451 123.049 120.500 0.164 0.000 2.500 37 R HA 0.443 4.783 4.340 0.000 0.000 0.299 37 R C -1.611 174.745 176.300 0.092 0.000 1.038 37 R CA -0.778 55.353 56.100 0.051 0.000 0.903 37 R CB 1.812 32.067 30.300 -0.076 0.000 1.177 37 R HN 0.517 nan 8.270 nan 0.000 0.455 38 L N 5.089 126.361 121.223 0.083 0.000 2.278 38 L HA 0.395 4.735 4.340 0.000 0.000 0.287 38 L C -1.205 175.778 176.870 0.189 0.000 1.072 38 L CA 0.073 55.004 54.840 0.151 0.000 0.819 38 L CB 0.643 42.774 42.059 0.120 0.000 1.176 38 L HN 0.517 nan 8.230 nan 0.000 0.435 39 L N 6.281 127.641 121.223 0.227 0.000 2.372 39 L HA 0.444 4.784 4.340 0.000 0.000 0.273 39 L C -0.299 176.435 176.870 -0.227 0.000 0.989 39 L CA -0.760 54.102 54.840 0.036 0.000 0.841 39 L CB 1.467 43.497 42.059 -0.048 0.000 1.225 39 L HN 0.563 nan 8.230 nan 0.000 0.414 40 K N 2.584 122.761 120.400 -0.373 0.000 2.270 40 K HA 0.459 4.779 4.320 0.000 0.000 0.276 40 K C -0.532 175.702 176.600 -0.611 0.000 1.023 40 K CA -0.668 55.072 56.287 -0.913 0.000 0.955 40 K CB 1.500 33.703 32.500 -0.495 0.000 0.975 40 K HN 0.203 nan 8.250 nan 0.000 0.471 41 V N 3.424 122.968 119.914 -0.616 0.000 2.583 41 V HA 0.102 4.222 4.120 0.000 0.000 0.287 41 V C 0.774 176.798 176.094 -0.117 0.000 1.051 41 V CA -0.609 61.476 62.300 -0.357 0.000 1.010 41 V CB 0.962 32.631 31.823 -0.256 0.000 0.988 41 V HN 0.834 nan 8.190 nan 0.000 0.478 42 R N 3.052 123.510 120.500 -0.069 0.000 2.538 42 R HA 0.005 4.345 4.340 0.000 0.000 0.282 42 R C 0.080 176.433 176.300 0.088 0.000 1.009 42 R CA -0.300 55.802 56.100 0.003 0.000 1.063 42 R CB 0.357 30.666 30.300 0.016 0.000 0.945 42 R HN 0.767 nan 8.270 nan 0.000 0.414 43 E N 2.499 122.768 120.200 0.114 0.000 2.257 43 E HA 0.000 4.350 4.350 0.000 0.000 0.278 43 E C -0.599 176.061 176.600 0.100 0.000 1.049 43 E CA 0.197 56.713 56.400 0.193 0.000 0.876 43 E CB 0.937 30.738 29.700 0.168 0.000 1.035 43 E HN 0.601 nan 8.360 nan 0.000 0.419 44 T N 1.980 116.594 114.554 0.099 0.000 3.483 44 T HA 0.710 5.060 4.350 0.000 0.000 0.258 44 T C -0.324 174.415 174.700 0.065 0.000 1.013 44 T CA -0.332 61.800 62.100 0.053 0.000 1.078 44 T CB 0.169 69.054 68.868 0.028 0.000 1.111 44 T HN 0.374 nan 8.240 nan 0.000 0.538 45 A N 1.933 124.804 122.820 0.084 0.000 2.374 45 A HA 0.852 5.172 4.320 0.000 0.000 0.305 45 A C -2.842 174.733 177.584 -0.016 0.000 1.053 45 A CA -1.935 50.154 52.037 0.085 0.000 0.726 45 A CB 0.869 20.016 19.000 0.244 0.000 1.229 45 A HN 0.343 nan 8.150 nan 0.000 0.431 46 P HA -0.022 nan 4.420 nan 0.000 0.269 46 P C 0.578 177.802 177.300 -0.125 0.000 1.200 46 P CA 0.309 63.376 63.100 -0.055 0.000 0.779 46 P CB 0.581 32.266 31.700 -0.025 0.000 0.841 47 Q N 1.743 121.474 119.800 -0.115 0.000 2.172 47 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 47 Q C 1.316 177.240 176.000 -0.126 0.000 0.964 47 Q CA 2.130 57.845 55.803 -0.146 0.000 0.855 47 Q CB -0.644 28.029 28.738 -0.109 0.000 0.918 47 Q HN 0.595 nan 8.270 nan 0.000 0.444 48 D N -1.208 119.144 120.400 -0.079 0.000 2.133 48 D HA -0.205 4.435 4.640 0.000 0.000 0.195 48 D C 1.543 177.811 176.300 -0.054 0.000 0.997 48 D CA 1.706 55.674 54.000 -0.053 0.000 0.840 48 D CB -0.538 40.246 40.800 -0.027 0.000 0.947 48 D HN 0.175 nan 8.370 nan 0.000 0.452 49 V N 0.743 120.620 119.914 -0.062 0.000 2.221 49 V HA -0.200 3.920 4.120 0.000 0.000 0.242 49 V C 2.660 178.658 176.094 -0.159 0.000 1.041 49 V CA 1.558 63.837 62.300 -0.034 0.000 0.995 49 V CB -0.705 31.137 31.823 0.032 0.000 0.635 49 V HN 0.233 nan 8.190 nan 0.000 0.448 50 I N 0.488 120.778 120.570 -0.466 0.000 2.285 50 I HA -0.370 3.800 4.170 0.000 0.000 0.253 50 I C 2.218 178.089 176.117 -0.409 0.000 1.104 50 I CA 1.824 62.587 61.300 -0.895 0.000 1.372 50 I CB -0.543 36.931 38.000 -0.877 0.000 1.057 50 I HN 0.427 nan 8.210 nan 0.000 0.431 51 D N 0.719 120.990 120.400 -0.214 0.000 2.263 51 D HA -0.126 4.514 4.640 0.000 0.000 0.208 51 D C 2.142 178.431 176.300 -0.017 0.000 0.971 51 D CA 1.360 55.300 54.000 -0.099 0.000 0.867 51 D CB -0.254 40.503 40.800 -0.072 0.000 0.929 51 D HN 0.502 nan 8.370 nan 0.000 0.492 52 G N 0.318 109.135 108.800 0.028 0.000 2.476 52 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 52 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 52 G C 0.881 175.855 174.900 0.122 0.000 1.164 52 G CA 0.542 45.698 45.100 0.092 0.000 0.768 52 G HN 0.244 nan 8.290 nan 0.000 0.560 53 Q N 0.258 120.181 119.800 0.205 0.000 2.314 53 Q HA 0.325 4.665 4.340 0.000 0.000 0.259 53 Q C 0.367 176.459 176.000 0.154 0.000 0.951 53 Q CA -0.470 55.458 55.803 0.208 0.000 0.909 53 Q CB 1.813 30.743 28.738 0.320 0.000 1.236 53 Q HN 0.084 nan 8.270 nan 0.000 0.444 54 D N 2.007 122.464 120.400 0.096 0.000 2.092 54 D HA -0.205 4.435 4.640 0.000 0.000 0.193 54 D C 1.371 177.724 176.300 0.088 0.000 0.994 54 D CA 1.776 55.816 54.000 0.066 0.000 0.828 54 D CB 0.042 40.869 40.800 0.045 0.000 0.963 54 D HN 0.687 nan 8.370 nan 0.000 0.450 55 A N 0.175 123.055 122.820 0.101 0.000 2.019 55 A HA -0.174 4.146 4.320 0.000 0.000 0.219 55 A C 2.032 179.716 177.584 0.167 0.000 1.164 55 A CA 1.101 53.197 52.037 0.098 0.000 0.644 55 A CB -0.861 18.180 19.000 0.067 0.000 0.805 55 A HN 0.343 nan 8.150 nan 0.000 0.449 56 W N 0.993 122.283 121.300 -0.016 0.000 2.381 56 W HA -0.091 4.569 4.660 0.000 0.000 0.321 56 W C 1.984 178.481 176.519 -0.037 0.000 1.196 56 W CA 1.677 59.007 57.345 -0.025 0.000 1.304 56 W CB -0.838 28.616 29.460 -0.010 0.000 1.166 56 W HN 0.303 nan 8.180 nan 0.000 0.473 57 K N 0.045 120.508 120.400 0.104 0.000 2.089 57 K HA -0.221 4.099 4.320 0.000 0.000 0.210 57 K C 2.194 178.795 176.600 0.001 0.000 1.048 57 K CA 2.103 58.363 56.287 -0.045 0.000 0.926 57 K CB -0.664 31.800 32.500 -0.060 0.000 0.714 57 K HN 0.140 nan 8.250 nan 0.000 0.448 58 A N 1.485 124.330 122.820 0.042 0.000 1.933 58 A HA -0.220 4.100 4.320 0.000 0.000 0.218 58 A C 1.921 179.515 177.584 0.017 0.000 1.175 58 A CA 1.956 54.009 52.037 0.027 0.000 0.628 58 A CB -0.544 18.479 19.000 0.039 0.000 0.814 58 A HN 0.303 nan 8.150 nan 0.000 0.444 59 N N -0.151 118.575 118.700 0.043 0.000 2.354 59 N HA 0.003 4.744 4.740 0.000 0.000 0.179 59 N C 1.401 176.860 175.510 -0.085 0.000 1.021 59 N CA 1.134 54.178 53.050 -0.010 0.000 0.887 59 N CB -0.354 38.147 38.487 0.024 0.000 0.974 59 N HN 0.525 nan 8.380 nan 0.000 0.437 60 I N 0.164 120.716 120.570 -0.030 0.000 2.252 60 I HA -0.194 3.976 4.170 0.000 0.000 0.245 60 I C 2.215 178.276 176.117 -0.094 0.000 1.102 60 I CA 1.010 62.264 61.300 -0.077 0.000 1.385 60 I CB -0.319 37.634 38.000 -0.078 0.000 1.064 60 I HN 0.187 nan 8.210 nan 0.000 0.414 61 E N 2.129 122.288 120.200 -0.068 0.000 2.097 61 E HA -0.146 4.204 4.350 0.000 0.000 0.196 61 E C 1.224 177.786 176.600 -0.063 0.000 1.000 61 E CA 1.297 57.663 56.400 -0.056 0.000 0.804 61 E CB -0.164 29.515 29.700 -0.034 0.000 0.740 61 E HN 0.440 nan 8.360 nan 0.000 0.454 65 D N 2.599 122.991 120.400 -0.013 0.000 3.072 65 D HA 0.253 4.893 4.640 0.000 0.000 0.250 65 D C -0.876 175.437 176.300 0.022 0.000 1.304 65 D CA 0.134 54.135 54.000 0.002 0.000 0.861 65 D CB 1.202 42.009 40.800 0.011 0.000 1.062 65 D HN -0.004 nan 8.370 nan 0.000 0.481 66 V N 2.757 122.679 119.914 0.014 0.000 2.483 66 V HA 0.267 4.387 4.120 0.000 0.000 0.297 66 V C -2.145 173.955 176.094 0.010 0.000 1.027 66 V CA -1.675 60.655 62.300 0.049 0.000 0.855 66 V CB 2.441 34.324 31.823 0.101 0.000 0.995 66 V HN 0.027 nan 8.190 nan 0.000 0.424 67 P HA 0.193 nan 4.420 nan 0.000 0.271 67 P C -0.328 176.940 177.300 -0.055 0.000 1.216 67 P CA -0.134 62.951 63.100 -0.025 0.000 0.776 67 P CB 0.821 32.503 31.700 -0.031 0.000 0.881 68 E N 0.806 120.967 120.200 -0.064 0.000 2.316 68 E HA 0.368 4.718 4.350 0.000 0.000 0.275 68 E C 0.088 176.638 176.600 -0.082 0.000 1.029 68 E CA -0.590 55.756 56.400 -0.090 0.000 0.871 68 E CB 0.798 30.464 29.700 -0.056 0.000 1.022 68 E HN 0.458 nan 8.360 nan 0.000 0.418 69 A N 3.148 125.874 122.820 -0.157 0.000 2.450 69 A HA 0.297 4.617 4.320 0.000 0.000 0.255 69 A C 0.217 177.873 177.584 0.119 0.000 1.096 69 A CA -0.220 51.741 52.037 -0.127 0.000 0.778 69 A CB 0.129 18.826 19.000 -0.506 0.000 1.031 69 A HN 0.608 nan 8.150 nan 0.000 0.494 70 T N 0.477 115.156 114.554 0.208 0.000 2.907 70 T HA 0.607 4.957 4.350 0.000 0.000 0.292 70 T C -2.343 172.510 174.700 0.255 0.000 1.043 70 T CA -1.805 60.444 62.100 0.248 0.000 1.003 70 T CB 1.696 70.630 68.868 0.109 0.000 1.084 70 T HN 0.191 nan 8.240 nan 0.000 0.483 71 P HA -0.184 nan 4.420 nan 0.000 0.218 71 P C 1.774 179.124 177.300 0.083 0.000 1.152 71 P CA 1.980 65.111 63.100 0.052 0.000 0.857 71 P CB -0.317 31.368 31.700 -0.024 0.000 0.787 72 A N 0.163 123.032 122.820 0.081 0.000 1.940 72 A HA -0.320 4.000 4.320 0.000 0.000 0.221 72 A C 2.074 179.744 177.584 0.144 0.000 1.190 72 A CA 2.440 54.530 52.037 0.087 0.000 0.647 72 A CB -1.529 17.504 19.000 0.054 0.000 0.821 72 A HN 0.207 nan 8.150 nan 0.000 0.457 73 D N -0.375 120.118 120.400 0.156 0.000 2.144 73 D HA -0.120 4.520 4.640 0.000 0.000 0.199 73 D C 1.936 178.446 176.300 0.348 0.000 0.984 73 D CA 1.445 55.570 54.000 0.207 0.000 0.834 73 D CB -0.181 40.716 40.800 0.161 0.000 0.955 73 D HN 0.524 nan 8.370 nan 0.000 0.465 74 L N 0.646 122.029 121.223 0.266 0.000 2.131 74 L HA -0.077 4.263 4.340 0.000 0.000 0.206 74 L C 2.556 179.508 176.870 0.136 0.000 1.087 74 L CA 0.697 55.663 54.840 0.209 0.000 0.767 74 L CB -0.324 41.796 42.059 0.101 0.000 0.917 74 L HN -0.060 nan 8.230 nan 0.000 0.441 75 E N -0.024 120.244 120.200 0.113 0.000 2.058 75 E HA -0.306 4.044 4.350 0.000 0.000 0.194 75 E C 2.073 178.754 176.600 0.136 0.000 0.997 75 E CA 1.763 58.213 56.400 0.083 0.000 0.801 75 E CB -0.260 29.481 29.700 0.069 0.000 0.746 75 E HN 0.449 nan 8.360 nan 0.000 0.450 76 W N 1.575 122.889 121.300 0.023 0.000 2.321 76 W HA -0.099 4.561 4.660 0.000 0.000 0.306 76 W C 0.544 177.084 176.519 0.036 0.000 1.217 76 W CA 1.452 58.815 57.345 0.030 0.000 1.257 76 W CB -0.438 29.044 29.460 0.037 0.000 1.145 76 W HN 0.064 nan 8.180 nan 0.000 0.509 77 A N 1.036 123.903 122.820 0.078 0.000 2.401 77 A HA 0.157 4.477 4.320 0.000 0.000 0.259 77 A C 0.734 178.203 177.584 -0.192 0.000 1.103 77 A CA 0.156 52.088 52.037 -0.175 0.000 0.789 77 A CB 0.323 19.457 19.000 0.223 0.000 1.035 77 A HN 0.501 nan 8.150 nan 0.000 0.491 78 E N 0.646 120.681 120.200 -0.275 0.000 2.460 78 E HA 0.330 4.680 4.350 0.000 0.000 0.200 78 E C 0.189 176.754 176.600 -0.058 0.000 1.011 78 E CA 0.618 56.925 56.400 -0.155 0.000 0.912 78 E CB 0.578 30.160 29.700 -0.197 0.000 0.953 78 E HN 0.716 nan 8.360 nan 0.000 0.494 79 A N 1.515 124.314 122.820 -0.035 0.000 2.427 79 A HA 0.534 4.854 4.320 0.000 0.000 0.298 79 A C -1.045 176.586 177.584 0.077 0.000 1.036 79 A CA -0.698 51.356 52.037 0.028 0.000 0.701 79 A CB 1.162 20.166 19.000 0.007 0.000 1.250 79 A HN -0.001 nan 8.150 nan 0.000 0.412 80 I N 1.529 122.160 120.570 0.101 0.000 2.648 80 I HA 0.623 4.793 4.170 0.000 0.000 0.304 80 I C -0.505 175.579 176.117 -0.054 0.000 1.009 80 I CA -1.010 60.363 61.300 0.121 0.000 1.114 80 I CB 1.586 39.729 38.000 0.239 0.000 1.293 80 I HN 0.278 nan 8.210 nan 0.000 0.449 81 V N 5.268 125.194 119.914 0.020 0.000 2.445 81 V HA 0.322 4.442 4.120 0.000 0.000 0.283 81 V C -0.491 175.685 176.094 0.137 0.000 1.014 81 V CA -0.480 61.769 62.300 -0.085 0.000 0.852 81 V CB 1.374 33.187 31.823 -0.017 0.000 1.021 81 V HN 0.357 nan 8.190 nan 0.000 0.435 82 F N 2.395 122.148 119.950 -0.330 0.000 2.382 82 F HA 0.689 5.216 4.527 0.000 0.000 0.331 82 F C 0.815 176.599 175.800 -0.026 0.000 1.121 82 F CA -0.524 57.444 58.000 -0.055 0.000 1.183 82 F CB 1.828 40.906 39.000 0.130 0.000 1.207 82 F HN 0.443 nan 8.300 nan 0.000 0.555 83 S N 2.027 117.820 115.700 0.154 0.000 2.614 83 S HA 0.469 4.939 4.470 0.000 0.000 0.259 83 S C -1.186 173.497 174.600 0.138 0.000 1.118 83 S CA -0.379 57.903 58.200 0.138 0.000 1.065 83 S CB 0.729 64.028 63.200 0.165 0.000 1.121 83 S HN 0.738 nan 8.310 nan 0.000 0.458 84 S N 4.961 120.736 115.700 0.124 0.000 2.549 84 S HA 0.850 5.320 4.470 0.000 0.000 0.280 84 S C -2.937 171.727 174.600 0.107 0.000 1.109 84 S CA -1.454 56.825 58.200 0.132 0.000 0.905 84 S CB 1.660 64.905 63.200 0.074 0.000 1.081 84 S HN 0.581 nan 8.310 nan 0.000 0.477 85 P HA 0.201 nan 4.420 nan 0.000 0.272 85 P C -0.111 177.193 177.300 0.007 0.000 1.240 85 P CA -0.139 62.992 63.100 0.050 0.000 0.791 85 P CB -0.024 31.701 31.700 0.042 0.000 0.978 86 T N -1.347 113.191 114.554 -0.026 0.000 2.882 86 T HA 0.436 4.786 4.350 0.000 0.000 0.287 86 T C 0.121 174.740 174.700 -0.136 0.000 1.014 86 T CA -0.553 61.516 62.100 -0.052 0.000 1.049 86 T CB 0.548 69.390 68.868 -0.044 0.000 1.001 86 T HN 0.360 nan 8.240 nan 0.000 0.525 87 R N 1.283 121.687 120.500 -0.159 0.000 2.818 87 R HA 0.396 4.736 4.340 0.000 0.000 0.258 87 R C -1.103 175.026 176.300 -0.285 0.000 1.797 87 R CA -0.694 55.203 56.100 -0.339 0.000 1.532 87 R CB -0.647 29.533 30.300 -0.199 0.000 1.413 87 R HN 0.686 nan 8.270 nan 0.000 0.622 88 F N 0.876 120.821 119.950 -0.008 0.000 3.030 88 F HA -0.195 4.332 4.527 0.000 0.000 0.309 88 F C 1.258 177.055 175.800 -0.005 0.000 0.941 88 F CA 0.993 58.990 58.000 -0.006 0.000 1.082 88 F CB -1.734 37.261 39.000 -0.008 0.000 1.113 88 F HN 0.729 nan 8.300 nan 0.000 0.716 89 G N -1.076 107.773 108.800 0.082 0.000 2.155 89 G HA2 0.101 4.061 3.960 0.000 0.000 0.257 89 G HA3 0.101 4.061 3.960 0.000 0.000 0.257 89 G C 0.582 175.512 174.900 0.049 0.000 0.983 89 G CA 0.286 45.421 45.100 0.059 0.000 0.676 89 G HN 1.593 nan 8.290 nan 0.000 0.528 90 G N -1.217 107.613 108.800 0.050 0.000 2.600 90 G HA2 0.896 4.856 3.960 0.000 0.000 0.303 90 G HA3 0.896 4.856 3.960 0.000 0.000 0.303 90 G C 0.187 175.094 174.900 0.013 0.000 1.253 90 G CA 0.151 45.273 45.100 0.037 0.000 0.974 90 G HN 1.370 nan 8.290 nan 0.000 0.483 91 A N -0.208 122.621 122.820 0.015 0.000 2.310 91 A HA 0.663 4.983 4.320 0.000 0.000 0.260 91 A C 1.198 178.757 177.584 -0.043 0.000 1.112 91 A CA 0.475 52.513 52.037 0.002 0.000 0.804 91 A CB -0.208 18.810 19.000 0.031 0.000 1.081 91 A HN 1.532 nan 8.150 nan 0.000 0.499 92 T N -1.446 113.049 114.554 -0.098 0.000 2.868 92 T HA 0.320 4.670 4.350 0.000 0.000 0.292 92 T C 1.286 175.886 174.700 -0.167 0.000 1.028 92 T CA 0.121 62.108 62.100 -0.189 0.000 1.059 92 T CB 0.801 69.421 68.868 -0.414 0.000 0.991 92 T HN 1.205 nan 8.240 nan 0.000 0.531 93 S N 0.848 116.459 115.700 -0.150 0.000 2.402 93 S HA -0.079 4.391 4.470 0.000 0.000 0.229 93 S C 0.947 175.472 174.600 -0.126 0.000 1.021 93 S CA 0.255 58.398 58.200 -0.095 0.000 0.974 93 S CB -0.646 62.524 63.200 -0.051 0.000 0.800 93 S HN 0.792 nan 8.310 nan 0.000 0.484 97 A N 0.810 123.649 122.820 0.033 0.000 2.015 97 A HA -0.079 4.241 4.320 0.000 0.000 0.219 97 A C 1.758 179.388 177.584 0.077 0.000 1.163 97 A CA 1.331 53.391 52.037 0.037 0.000 0.646 97 A CB -0.559 18.454 19.000 0.022 0.000 0.806 97 A HN 0.255 nan 8.150 nan 0.000 0.448 98 F N 0.662 120.596 119.950 -0.026 0.000 2.186 98 F HA -0.061 4.466 4.527 0.000 0.000 0.299 98 F C 1.690 177.519 175.800 0.048 0.000 1.090 98 F CA 1.510 59.504 58.000 -0.010 0.000 1.307 98 F CB -0.166 38.800 39.000 -0.057 0.000 1.019 98 F HN 0.167 nan 8.300 nan 0.000 0.489 99 I N 0.336 120.844 120.570 -0.104 0.000 2.353 99 I HA -0.199 3.971 4.170 0.000 0.000 0.248 99 I C 1.334 177.402 176.117 -0.082 0.000 1.119 99 I CA 1.150 62.391 61.300 -0.098 0.000 1.417 99 I CB -0.704 37.420 38.000 0.207 0.000 1.078 99 I HN -0.068 nan 8.210 nan 0.000 0.421 100 D N 0.672 121.049 120.400 -0.039 0.000 2.420 100 D HA -0.113 4.527 4.640 0.000 0.000 0.233 100 D C 0.925 177.201 176.300 -0.040 0.000 1.017 100 D CA 1.049 55.032 54.000 -0.028 0.000 0.951 100 D CB -0.166 40.628 40.800 -0.010 0.000 0.877 100 D HN 0.383 nan 8.370 nan 0.000 0.528 101 T N -2.652 111.843 114.554 -0.098 0.000 3.624 101 T HA 0.357 4.707 4.350 0.000 0.000 0.244 101 T C 0.335 174.958 174.700 -0.129 0.000 1.063 101 T CA -0.495 61.553 62.100 -0.086 0.000 1.252 101 T CB -0.597 68.226 68.868 -0.075 0.000 1.021 101 T HN 0.008 nan 8.240 nan 0.000 0.590 102 L N 0.161 121.332 121.223 -0.086 0.000 3.358 102 L HA 0.469 4.809 4.340 0.000 0.000 0.301 102 L C 2.057 178.975 176.870 0.080 0.000 1.276 102 L CA -0.481 54.316 54.840 -0.072 0.000 1.028 102 L CB 0.446 42.403 42.059 -0.171 0.000 1.421 102 L HN 0.536 nan 8.230 nan 0.000 0.604 103 G N 0.166 109.048 108.800 0.137 0.000 2.421 103 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 103 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 103 G C 1.430 176.468 174.900 0.231 0.000 1.143 103 G CA 0.921 46.219 45.100 0.331 0.000 0.784 103 G HN 0.449 nan 8.290 nan 0.000 0.541 104 G N 0.901 109.750 108.800 0.081 0.000 2.414 104 G HA2 -0.085 3.875 3.960 0.000 0.000 0.215 104 G HA3 -0.085 3.875 3.960 0.000 0.000 0.215 104 G C 1.680 176.560 174.900 -0.033 0.000 1.188 104 G CA 0.660 45.759 45.100 -0.003 0.000 0.783 104 G HN 0.312 nan 8.290 nan 0.000 0.537 105 L N -0.411 120.805 121.223 -0.012 0.000 2.131 105 L HA 0.060 4.400 4.340 0.000 0.000 0.210 105 L C 2.371 179.228 176.870 -0.022 0.000 1.092 105 L CA 1.203 56.018 54.840 -0.042 0.000 0.759 105 L CB -0.530 41.485 42.059 -0.072 0.000 0.903 105 L HN 0.590 nan 8.230 nan 0.000 0.435 106 W N -0.252 120.983 121.300 -0.108 0.000 2.379 106 W HA -0.157 4.503 4.660 -0.000 0.000 0.307 106 W C 2.509 179.019 176.519 -0.015 0.000 1.200 106 W CA 1.468 58.778 57.345 -0.058 0.000 1.297 106 W CB -0.823 28.648 29.460 0.017 0.000 1.140 106 W HN 0.006 nan 8.180 nan 0.000 0.507 107 S N 0.884 116.202 115.700 -0.637 0.000 2.404 107 S HA -0.339 4.131 4.470 0.000 0.000 0.230 107 S C 1.975 176.228 174.600 -0.578 0.000 1.046 107 S CA 3.068 60.695 58.200 -0.956 0.000 1.135 107 S CB -1.324 61.562 63.200 -0.524 0.000 1.056 107 S HN 0.489 nan 8.310 nan 0.000 0.426 108 S N 0.623 116.137 115.700 -0.309 0.000 2.603 108 S HA 0.246 4.716 4.470 0.000 0.000 0.229 108 S C 1.353 175.871 174.600 -0.138 0.000 0.972 108 S CA 0.789 58.875 58.200 -0.190 0.000 0.935 108 S CB -0.548 62.578 63.200 -0.123 0.000 0.769 108 S HN 1.084 nan 8.310 nan 0.000 0.536 109 G N 1.251 109.967 108.800 -0.140 0.000 2.246 109 G HA2 -0.308 3.652 3.960 0.000 0.000 0.273 109 G HA3 -0.308 3.652 3.960 0.000 0.000 0.273 109 G C 0.272 175.163 174.900 -0.015 0.000 1.055 109 G CA 0.391 45.472 45.100 -0.031 0.000 0.851 109 G HN 0.577 nan 8.290 nan 0.000 0.500 110 K N -0.344 120.032 120.400 -0.040 0.000 2.627 110 K HA 0.544 4.864 4.320 0.000 0.000 0.212 110 K C 1.686 178.258 176.600 -0.046 0.000 1.041 110 K CA 0.119 56.385 56.287 -0.035 0.000 1.205 110 K CB -0.190 32.286 32.500 -0.040 0.000 0.936 110 K HN 0.483 nan 8.250 nan 0.000 0.489 111 L N -0.651 120.546 121.223 -0.042 0.000 2.817 111 L HA 0.396 4.736 4.340 0.000 0.000 0.248 111 L C 0.591 177.498 176.870 0.062 0.000 1.133 111 L CA -0.465 54.333 54.840 -0.069 0.000 0.935 111 L CB 0.374 42.253 42.059 -0.301 0.000 1.266 111 L HN 0.094 nan 8.230 nan 0.000 0.535 112 A N 0.092 122.961 122.820 0.082 0.000 2.327 112 A HA 0.230 4.550 4.320 0.000 0.000 0.255 112 A C 0.884 178.517 177.584 0.081 0.000 1.099 112 A CA 0.426 52.528 52.037 0.109 0.000 0.801 112 A CB -0.001 19.051 19.000 0.087 0.000 1.062 112 A HN 0.547 nan 8.150 nan 0.000 0.496 113 N N -1.668 117.082 118.700 0.083 0.000 2.809 113 N HA -0.198 4.542 4.740 0.000 0.000 0.244 113 N C -0.448 175.101 175.510 0.065 0.000 1.018 113 N CA 2.123 55.211 53.050 0.063 0.000 0.917 113 N CB -1.408 37.102 38.487 0.038 0.000 1.130 113 N HN 0.756 nan 8.380 nan 0.000 0.591 114 K N 1.315 121.767 120.400 0.086 0.000 2.350 114 K HA 0.213 4.533 4.320 0.000 0.000 0.279 114 K C 0.638 177.322 176.600 0.139 0.000 1.027 114 K CA 0.276 56.619 56.287 0.092 0.000 0.969 114 K CB 0.462 33.024 32.500 0.103 0.000 0.954 114 K HN 0.254 nan 8.250 nan 0.000 0.474 115 T N 0.007 114.631 114.554 0.116 0.000 2.898 115 T HA 0.331 4.681 4.350 0.000 0.000 0.301 115 T C -0.387 174.446 174.700 0.221 0.000 1.049 115 T CA -0.522 61.665 62.100 0.144 0.000 1.095 115 T CB 0.294 69.213 68.868 0.086 0.000 0.976 115 T HN 0.483 nan 8.240 nan 0.000 0.539 116 F N 1.381 121.364 119.950 0.056 0.000 2.608 116 F HA 0.581 5.109 4.527 0.000 0.000 0.309 116 F C -0.859 174.949 175.800 0.013 0.000 1.103 116 F CA -0.271 57.733 58.000 0.007 0.000 0.954 116 F CB 1.961 40.931 39.000 -0.049 0.000 1.267 116 F HN 1.087 nan 8.300 nan 0.000 0.444 117 S N 3.755 119.011 115.700 -0.739 0.000 2.547 117 S HA 0.945 5.415 4.470 0.000 0.000 0.270 117 S C -1.484 172.653 174.600 -0.773 0.000 1.150 117 S CA -0.340 57.582 58.200 -0.464 0.000 0.850 117 S CB 1.305 64.495 63.200 -0.018 0.000 1.118 117 S HN 1.340 nan 8.310 nan 0.000 0.461 121 S N 0.750 116.471 115.700 0.034 0.000 2.677 121 S HA 0.814 5.284 4.470 0.000 0.000 0.283 121 S C -0.908 173.692 174.600 -0.000 0.000 1.159 121 S CA 0.137 58.346 58.200 0.015 0.000 1.001 121 S CB 0.678 63.886 63.200 0.014 0.000 1.032 121 S HN 1.188 nan 8.310 nan 0.000 0.487 122 A N 3.562 126.380 122.820 -0.004 0.000 2.423 122 A HA 0.643 4.963 4.320 0.000 0.000 0.304 122 A C 0.471 178.043 177.584 -0.019 0.000 1.104 122 A CA -0.586 51.441 52.037 -0.018 0.000 0.757 122 A CB 1.406 20.402 19.000 -0.006 0.000 1.313 122 A HN 0.817 nan 8.150 nan 0.000 0.423 123 Q N 0.248 120.031 119.800 -0.029 0.000 2.137 123 Q HA -0.024 4.316 4.340 0.000 0.000 0.198 123 Q C 0.253 176.248 176.000 -0.009 0.000 0.960 123 Q CA 0.930 56.719 55.803 -0.023 0.000 0.847 123 Q CB 0.058 28.777 28.738 -0.032 0.000 0.915 123 Q HN 0.790 nan 8.270 nan 0.000 0.448 124 N N -0.811 117.887 118.700 -0.004 0.000 2.476 124 N HA 0.042 4.782 4.740 0.000 0.000 0.275 124 N C 0.697 176.214 175.510 0.012 0.000 1.190 124 N CA -0.048 53.006 53.050 0.007 0.000 0.977 124 N CB 1.584 40.078 38.487 0.013 0.000 1.200 124 N HN -0.077 nan 8.380 nan 0.000 0.515 125 V N 1.505 121.429 119.914 0.017 0.000 2.346 125 V HA -0.126 3.994 4.120 0.000 0.000 0.244 125 V C 0.868 176.980 176.094 0.030 0.000 1.037 125 V CA 1.507 63.820 62.300 0.022 0.000 1.029 125 V CB -0.415 31.421 31.823 0.022 0.000 0.663 125 V HN 0.589 nan 8.190 nan 0.000 0.454 126 N N 0.276 118.995 118.700 0.031 0.000 2.251 126 N HA 0.198 4.938 4.740 0.000 0.000 0.217 126 N C 0.877 176.410 175.510 0.038 0.000 1.124 126 N CA 0.413 53.486 53.050 0.039 0.000 0.843 126 N CB 0.622 39.132 38.487 0.038 0.000 1.024 126 N HN 0.388 nan 8.380 nan 0.000 0.501 127 G N -0.167 108.652 108.800 0.032 0.000 3.939 127 G HA2 0.444 4.405 3.960 0.000 0.000 0.268 127 G HA3 0.444 4.405 3.960 0.000 0.000 0.268 127 G C 0.880 175.797 174.900 0.029 0.000 1.172 127 G CA -0.214 44.905 45.100 0.031 0.000 1.614 127 G HN 0.273 nan 8.290 nan 0.000 0.639 128 G N 0.036 108.859 108.800 0.037 0.000 2.131 128 G HA2 -0.268 3.692 3.960 0.000 0.000 0.223 128 G HA3 -0.268 3.692 3.960 0.000 0.000 0.223 128 G C 0.884 175.808 174.900 0.040 0.000 0.990 128 G CA 0.312 45.434 45.100 0.036 0.000 0.671 128 G HN 0.559 nan 8.290 nan 0.000 0.521 129 Q N -0.661 119.168 119.800 0.048 0.000 2.435 129 Q HA 0.083 4.424 4.340 0.000 0.000 0.207 129 Q C 2.147 178.204 176.000 0.095 0.000 0.956 129 Q CA 1.334 57.174 55.803 0.061 0.000 0.917 129 Q CB 0.105 28.875 28.738 0.054 0.000 0.997 129 Q HN 0.801 nan 8.270 nan 0.000 0.497 130 E N -0.812 119.445 120.200 0.096 0.000 2.175 130 E HA -0.060 4.291 4.350 0.000 0.000 0.195 130 E C 1.918 178.517 176.600 -0.002 0.000 0.934 130 E CA 1.220 57.691 56.400 0.118 0.000 0.870 130 E CB 0.303 30.101 29.700 0.163 0.000 0.838 130 E HN 0.292 nan 8.360 nan 0.000 0.474 131 T N -1.151 113.402 114.554 -0.001 0.000 3.035 131 T HA -0.039 4.311 4.350 0.000 0.000 0.268 131 T C 1.873 176.575 174.700 0.003 0.000 1.109 131 T CA 1.214 63.298 62.100 -0.025 0.000 1.119 131 T CB -0.257 68.608 68.868 -0.005 0.000 0.900 131 T HN -0.076 nan 8.240 nan 0.000 0.503 132 T N 2.209 116.783 114.554 0.033 0.000 2.896 132 T HA 0.248 4.598 4.350 0.000 0.000 0.263 132 T C 1.838 176.586 174.700 0.080 0.000 1.050 132 T CA 0.689 62.818 62.100 0.049 0.000 1.140 132 T CB -0.330 68.566 68.868 0.047 0.000 0.877 132 T HN 0.314 nan 8.240 nan 0.000 0.457 133 L N 0.931 122.220 121.223 0.110 0.000 2.046 133 L HA -0.122 4.218 4.340 0.000 0.000 0.208 133 L C 2.885 179.903 176.870 0.246 0.000 1.077 133 L CA 1.351 56.316 54.840 0.208 0.000 0.747 133 L CB -0.621 41.610 42.059 0.286 0.000 0.896 133 L HN 0.273 nan 8.230 nan 0.000 0.432 134 Q N 0.081 119.923 119.800 0.071 0.000 2.096 134 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 134 Q C 2.259 178.276 176.000 0.028 0.000 0.982 134 Q CA 2.593 58.390 55.803 -0.010 0.000 0.850 134 Q CB -0.052 28.595 28.738 -0.152 0.000 0.901 134 Q HN 0.647 nan 8.270 nan 0.000 0.422 135 T N -1.407 113.157 114.554 0.016 0.000 2.867 135 T HA -0.114 4.236 4.350 0.000 0.000 0.268 135 T C 1.830 176.512 174.700 -0.030 0.000 1.057 135 T CA 1.123 63.215 62.100 -0.014 0.000 1.136 135 T CB -0.333 68.531 68.868 -0.007 0.000 0.874 135 T HN 0.250 nan 8.240 nan 0.000 0.466 136 L N -1.007 120.235 121.223 0.032 0.000 2.023 136 L HA 0.144 4.484 4.340 0.000 0.000 0.205 136 L C 1.480 178.238 176.870 -0.187 0.000 1.073 136 L CA 0.689 55.538 54.840 0.015 0.000 0.745 136 L CB -0.681 41.485 42.059 0.179 0.000 0.900 136 L HN 0.204 nan 8.230 nan 0.000 0.435 143 W N 1.496 122.822 121.300 0.044 0.000 2.576 143 W HA 0.323 4.983 4.660 0.000 0.000 0.270 143 W C 1.752 178.305 176.519 0.056 0.000 1.255 143 W CA 1.657 59.041 57.345 0.066 0.000 1.314 143 W CB -0.369 29.085 29.460 -0.011 0.000 1.101 143 W HN 0.470 nan 8.180 nan 0.000 0.595 144 G N -0.496 108.430 108.800 0.210 0.000 2.179 144 G HA2 -0.082 3.878 3.960 0.000 0.000 0.220 144 G HA3 -0.082 3.878 3.960 0.000 0.000 0.220 144 G C 0.604 175.579 174.900 0.124 0.000 0.990 144 G CA -0.214 44.966 45.100 0.134 0.000 0.646 144 G HN 0.451 nan 8.290 nan 0.000 0.517 145 A N 0.128 123.042 122.820 0.157 0.000 2.598 145 A HA 0.424 4.744 4.320 0.000 0.000 0.239 145 A C 0.917 178.565 177.584 0.107 0.000 1.032 145 A CA 0.986 53.113 52.037 0.150 0.000 0.760 145 A CB 0.379 19.445 19.000 0.110 0.000 0.946 145 A HN 1.267 nan 8.150 nan 0.000 0.512 146 V N 5.392 125.382 119.914 0.127 0.000 2.370 146 V HA 0.093 4.213 4.120 0.000 0.000 0.257 146 V C 0.433 176.622 176.094 0.159 0.000 1.064 146 V CA 0.097 62.464 62.300 0.112 0.000 0.975 146 V CB -0.266 31.611 31.823 0.089 0.000 1.067 146 V HN 0.622 nan 8.190 nan 0.000 0.485 147 L N 5.398 126.724 121.223 0.173 0.000 2.360 147 L HA 0.352 4.692 4.340 0.000 0.000 0.276 147 L C 0.752 177.748 176.870 0.210 0.000 1.121 147 L CA 0.014 55.025 54.840 0.284 0.000 0.845 147 L CB 0.689 42.938 42.059 0.318 0.000 1.143 147 L HN 0.714 nan 8.230 nan 0.000 0.452 148 T N 0.489 115.187 114.554 0.240 0.000 3.331 148 T HA 0.410 4.760 4.350 0.000 0.000 0.381 148 T C -2.350 172.446 174.700 0.160 0.000 1.656 148 T CA -1.736 60.451 62.100 0.144 0.000 1.453 148 T CB 0.569 69.494 68.868 0.095 0.000 1.066 148 T HN 0.286 nan 8.240 nan 0.000 0.655 149 P HA 0.343 nan 4.420 nan 0.000 0.281 149 P C -1.866 175.444 177.300 0.017 0.000 1.249 149 P CA -1.693 61.456 63.100 0.082 0.000 0.810 149 P CB 1.432 33.071 31.700 -0.101 0.000 1.008 150 P HA -0.078 nan 4.420 nan 0.000 0.219 150 P C 1.020 178.271 177.300 -0.082 0.000 1.150 150 P CA 1.402 64.509 63.100 0.011 0.000 0.814 150 P CB -0.372 31.335 31.700 0.011 0.000 0.787 151 G N 0.479 109.137 108.800 -0.238 0.000 2.564 151 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 151 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 151 G C -0.468 174.101 174.900 -0.553 0.000 1.242 151 G CA 0.150 45.033 45.100 -0.362 0.000 0.951 151 G HN 0.322 nan 8.290 nan 0.000 0.564 152 Y N 1.472 121.663 120.300 -0.183 0.000 2.764 152 Y HA 0.439 4.989 4.550 0.000 0.000 0.350 152 Y C 1.770 177.629 175.900 -0.068 0.000 0.982 152 Y CA 0.318 58.262 58.100 -0.259 0.000 1.431 152 Y CB 0.534 38.848 38.460 -0.244 0.000 1.326 152 Y HN 0.637 nan 8.280 nan 0.000 0.550 153 T N -3.229 111.340 114.554 0.025 0.000 3.332 153 T HA 0.293 4.643 4.350 0.000 0.000 0.246 153 T C -0.350 174.334 174.700 -0.026 0.000 0.943 153 T CA -0.132 62.013 62.100 0.076 0.000 0.922 153 T CB -0.312 68.648 68.868 0.154 0.000 1.086 153 T HN 0.341 nan 8.240 nan 0.000 0.590 154 D N -0.804 119.570 120.400 -0.044 0.000 2.785 154 D HA 0.145 4.785 4.640 0.000 0.000 0.239 154 D C 0.472 176.856 176.300 0.141 0.000 1.142 154 D CA -0.460 53.493 54.000 -0.079 0.000 0.734 154 D CB 1.108 41.620 40.800 -0.481 0.000 1.820 154 D HN -0.022 nan 8.370 nan 0.000 0.461 155 E N 1.158 121.463 120.200 0.174 0.000 2.160 155 E HA -0.140 4.210 4.350 0.000 0.000 0.195 155 E C 1.591 178.322 176.600 0.218 0.000 0.991 155 E CA 1.372 57.925 56.400 0.254 0.000 0.810 155 E CB -0.011 29.736 29.700 0.077 0.000 0.742 155 E HN 0.234 nan 8.360 nan 0.000 0.466 156 V N 0.292 120.242 119.914 0.060 0.000 2.759 156 V HA -0.182 3.938 4.120 0.000 0.000 0.256 156 V C 1.814 177.904 176.094 -0.006 0.000 1.080 156 V CA 1.094 63.404 62.300 0.017 0.000 1.101 156 V CB -0.328 31.482 31.823 -0.022 0.000 0.698 156 V HN 0.347 nan 8.190 nan 0.000 0.477 157 I N -0.644 119.884 120.570 -0.071 0.000 2.233 157 I HA -0.152 4.018 4.170 0.000 0.000 0.243 157 I C 2.341 178.397 176.117 -0.101 0.000 1.093 157 I CA 1.717 62.919 61.300 -0.163 0.000 1.380 157 I CB -1.482 36.311 38.000 -0.345 0.000 1.067 157 I HN 0.287 nan 8.210 nan 0.000 0.413 158 F N 1.761 121.745 119.950 0.056 0.000 2.095 158 F HA -0.202 4.325 4.527 0.000 0.000 0.298 158 F C 2.429 178.244 175.800 0.025 0.000 1.104 158 F CA 1.455 59.493 58.000 0.064 0.000 1.232 158 F CB -0.676 38.341 39.000 0.029 0.000 0.987 158 F HN 0.019 nan 8.300 nan 0.000 0.475 159 K N 0.175 120.698 120.400 0.205 0.000 2.515 159 K HA -0.059 4.261 4.320 0.000 0.000 0.196 159 K C 1.652 178.289 176.600 0.062 0.000 1.038 159 K CA 1.287 57.639 56.287 0.107 0.000 0.967 159 K CB -0.413 32.133 32.500 0.077 0.000 0.780 159 K HN 0.349 nan 8.250 nan 0.000 0.483 160 S N -1.521 114.206 115.700 0.045 0.000 2.524 160 S HA 0.231 4.702 4.470 0.000 0.000 0.215 160 S C 1.298 175.909 174.600 0.018 0.000 0.986 160 S CA 0.204 58.415 58.200 0.018 0.000 0.911 160 S CB 0.988 64.186 63.200 -0.003 0.000 0.805 160 S HN 0.373 nan 8.310 nan 0.000 0.501 161 G N 0.457 109.277 108.800 0.033 0.000 2.901 161 G HA2 0.248 4.209 3.960 0.000 0.000 0.194 161 G HA3 0.248 4.209 3.960 0.000 0.000 0.194 161 G C 0.839 175.764 174.900 0.041 0.000 1.020 161 G CA 0.104 45.225 45.100 0.034 0.000 0.787 161 G HN 1.619 nan 8.290 nan 0.000 0.477 162 G N -0.100 108.706 108.800 0.010 0.000 2.144 162 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 162 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 162 G C -0.050 174.785 174.900 -0.108 0.000 0.988 162 G CA 0.695 45.805 45.100 0.016 0.000 0.659 162 G HN 1.279 nan 8.290 nan 0.000 0.522 163 N N 1.298 119.905 118.700 -0.154 0.000 2.402 163 N HA 0.299 5.039 4.740 0.000 0.000 0.259 163 N C -0.771 174.500 175.510 -0.398 0.000 1.167 163 N CA -1.289 51.639 53.050 -0.203 0.000 0.949 163 N CB 1.324 39.776 38.487 -0.059 0.000 1.212 163 N HN 0.209 nan 8.380 nan 0.000 0.493 164 P HA 0.016 nan 4.420 nan 0.000 0.251 164 P C 0.529 177.496 177.300 -0.555 0.000 1.223 164 P CA 0.620 63.203 63.100 -0.861 0.000 0.796 164 P CB 0.052 30.976 31.700 -1.294 0.000 1.068 165 Y N 0.424 120.605 120.300 -0.198 0.000 2.395 165 Y HA 0.305 4.855 4.550 0.000 0.000 0.293 165 Y C 1.625 177.528 175.900 0.005 0.000 1.123 165 Y CA 0.543 58.558 58.100 -0.142 0.000 1.227 165 Y CB 0.001 38.413 38.460 -0.079 0.000 1.012 165 Y HN 0.026 nan 8.280 nan 0.000 0.552 166 G N -0.973 107.895 108.800 0.114 0.000 2.328 166 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 166 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 166 G C -1.675 173.259 174.900 0.057 0.000 1.435 166 G CA -0.717 44.460 45.100 0.128 0.000 0.865 166 G HN 0.194 nan 8.290 nan 0.000 0.601 167 A N 0.037 122.883 122.820 0.044 0.000 2.511 167 A HA 0.678 4.998 4.320 0.000 0.000 0.242 167 A C 0.867 178.473 177.584 0.036 0.000 1.069 167 A CA 0.924 52.974 52.037 0.022 0.000 0.763 167 A CB -0.040 18.968 19.000 0.014 0.000 1.001 167 A HN 2.272 nan 8.150 nan 0.000 0.498 168 S N 0.827 116.541 115.700 0.024 0.000 2.540 168 S HA 0.713 5.183 4.470 0.000 0.000 0.275 168 S C -0.963 173.647 174.600 0.016 0.000 1.123 168 S CA -0.680 57.538 58.200 0.030 0.000 0.907 168 S CB 1.549 64.776 63.200 0.044 0.000 1.081 168 S HN 0.906 nan 8.310 nan 0.000 0.476 169 V N 1.741 121.662 119.914 0.013 0.000 2.735 169 V HA 0.556 4.676 4.120 0.000 0.000 0.310 169 V C -0.311 175.785 176.094 0.003 0.000 1.061 169 V CA -0.662 61.640 62.300 0.004 0.000 0.913 169 V CB 2.487 34.307 31.823 -0.006 0.000 1.005 169 V HN 1.054 nan 8.190 nan 0.000 0.428 170 T N 4.083 118.638 114.554 0.002 0.000 2.875 170 T HA 0.457 4.807 4.350 0.000 0.000 0.307 170 T C 0.311 175.008 174.700 -0.006 0.000 1.013 170 T CA -0.069 62.031 62.100 0.000 0.000 0.970 170 T CB 0.583 69.453 68.868 0.004 0.000 0.986 170 T HN 0.881 nan 8.240 nan 0.000 0.536 171 A N 4.062 126.876 122.820 -0.011 0.000 2.491 171 A HA 0.419 4.739 4.320 0.000 0.000 0.261 171 A C 0.804 178.379 177.584 -0.015 0.000 1.101 171 A CA -0.691 51.337 52.037 -0.016 0.000 0.772 171 A CB -0.186 18.799 19.000 -0.024 0.000 1.043 171 A HN 0.850 nan 8.150 nan 0.000 0.501 172 N N 1.378 120.071 118.700 -0.012 0.000 2.475 172 N HA 0.311 5.051 4.740 0.000 0.000 0.272 172 N C 0.573 176.079 175.510 -0.007 0.000 1.482 172 N CA 0.302 53.347 53.050 -0.009 0.000 0.863 172 N CB 0.019 38.503 38.487 -0.005 0.000 1.400 172 N HN 1.312 nan 8.380 nan 0.000 0.489 173 G N -0.317 108.478 108.800 -0.008 0.000 2.180 173 G HA2 -0.379 3.581 3.960 0.000 0.000 0.263 173 G HA3 -0.379 3.581 3.960 0.000 0.000 0.263 173 G C -0.102 174.796 174.900 -0.002 0.000 0.989 173 G CA 0.931 46.029 45.100 -0.004 0.000 0.692 173 G HN 0.675 nan 8.290 nan 0.000 0.526 174 Q N 0.386 120.183 119.800 -0.005 0.000 2.226 174 Q HA 0.620 4.960 4.340 0.000 0.000 0.256 174 Q C -1.958 174.036 176.000 -0.009 0.000 0.962 174 Q CA -1.860 53.940 55.803 -0.005 0.000 0.887 174 Q CB 1.103 29.838 28.738 -0.005 0.000 1.282 174 Q HN 0.156 nan 8.270 nan 0.000 0.449 175 P HA -0.155 nan 4.420 nan 0.000 0.263 175 P C -0.905 176.384 177.300 -0.018 0.000 1.162 175 P CA 0.103 63.194 63.100 -0.015 0.000 0.758 175 P CB 0.235 31.927 31.700 -0.013 0.000 0.773 176 L N 4.141 125.348 121.223 -0.027 0.000 2.534 176 L HA -0.006 4.334 4.340 0.000 0.000 0.271 176 L C 0.418 177.275 176.870 -0.023 0.000 1.178 176 L CA 0.350 55.172 54.840 -0.030 0.000 0.907 176 L CB -0.325 41.707 42.059 -0.046 0.000 1.164 176 L HN 0.244 nan 8.230 nan 0.000 0.482 177 L N 4.091 125.304 121.223 -0.016 0.000 2.483 177 L HA -0.005 4.336 4.340 0.000 0.000 0.276 177 L C 1.585 178.449 176.870 -0.011 0.000 1.213 177 L CA -0.049 54.784 54.840 -0.010 0.000 0.843 177 L CB 0.457 42.513 42.059 -0.005 0.000 1.107 177 L HN 0.717 nan 8.230 nan 0.000 0.487 178 E N 2.435 122.631 120.200 -0.007 0.000 2.049 178 E HA -0.285 4.065 4.350 0.000 0.000 0.198 178 E C 1.554 178.153 176.600 -0.003 0.000 1.007 178 E CA 1.915 58.311 56.400 -0.006 0.000 0.809 178 E CB -0.137 29.561 29.700 -0.003 0.000 0.749 178 E HN 0.614 nan 8.360 nan 0.000 0.450 179 N N -0.014 118.687 118.700 0.002 0.000 2.381 179 N HA -0.116 4.624 4.740 0.000 0.000 0.182 179 N C 0.826 176.338 175.510 0.003 0.000 1.025 179 N CA 1.162 54.216 53.050 0.007 0.000 0.888 179 N CB -0.112 38.383 38.487 0.013 0.000 0.965 179 N HN 0.213 nan 8.380 nan 0.000 0.438 180 D N 0.672 121.071 120.400 -0.002 0.000 2.097 180 D HA -0.079 4.561 4.640 0.000 0.000 0.197 180 D C 2.020 178.314 176.300 -0.010 0.000 0.984 180 D CA 0.727 54.723 54.000 -0.006 0.000 0.826 180 D CB -0.082 40.712 40.800 -0.010 0.000 0.973 180 D HN 0.291 nan 8.370 nan 0.000 0.460 181 R N 0.969 121.461 120.500 -0.014 0.000 2.097 181 R HA -0.136 4.204 4.340 0.000 0.000 0.236 181 R C 2.393 178.691 176.300 -0.003 0.000 1.135 181 R CA 1.534 57.623 56.100 -0.018 0.000 0.934 181 R CB -0.564 29.723 30.300 -0.023 0.000 0.846 181 R HN 0.108 nan 8.270 nan 0.000 0.431 182 A N 1.253 124.076 122.820 0.005 0.000 1.903 182 A HA -0.255 4.065 4.320 0.000 0.000 0.219 182 A C 2.220 179.829 177.584 0.041 0.000 1.191 182 A CA 2.460 54.510 52.037 0.021 0.000 0.638 182 A CB -0.716 18.295 19.000 0.018 0.000 0.823 182 A HN 0.531 nan 8.150 nan 0.000 0.451 183 S N -0.957 114.759 115.700 0.028 0.000 2.527 183 S HA 0.139 4.609 4.470 0.000 0.000 0.222 183 S C 1.655 176.288 174.600 0.056 0.000 0.985 183 S CA 0.828 59.051 58.200 0.037 0.000 0.921 183 S CB -0.459 62.733 63.200 -0.013 0.000 0.772 183 S HN 0.475 nan 8.310 nan 0.000 0.529 184 I N 1.608 122.195 120.570 0.029 0.000 2.333 184 I HA -0.040 4.130 4.170 0.000 0.000 0.246 184 I C 2.932 179.062 176.117 0.021 0.000 1.106 184 I CA 0.797 62.106 61.300 0.015 0.000 1.411 184 I CB -0.184 37.809 38.000 -0.013 0.000 1.082 184 I HN 0.181 nan 8.210 nan 0.000 0.420 185 R N -0.333 120.182 120.500 0.025 0.000 2.105 185 R HA -0.243 4.097 4.340 0.000 0.000 0.239 185 R C 2.308 178.629 176.300 0.036 0.000 1.135 185 R CA 1.798 57.910 56.100 0.021 0.000 0.967 185 R CB -0.611 29.702 30.300 0.022 0.000 0.861 185 R HN 0.453 nan 8.270 nan 0.000 0.442 186 H N 0.626 119.689 119.070 -0.011 0.000 2.299 186 H HA -0.113 4.443 4.556 0.000 0.000 0.302 186 H C 2.256 177.578 175.328 -0.010 0.000 1.078 186 H CA 2.003 58.047 56.048 -0.008 0.000 1.323 186 H CB 0.017 29.774 29.762 -0.008 0.000 1.381 186 H HN 0.133 nan 8.280 nan 0.000 0.498 187 Q N -0.041 119.795 119.800 0.060 0.000 2.096 187 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 187 Q C 2.285 178.252 176.000 -0.055 0.000 0.982 187 Q CA 2.152 57.964 55.803 0.014 0.000 0.850 187 Q CB -0.037 28.731 28.738 0.050 0.000 0.901 187 Q HN 0.429 nan 8.270 nan 0.000 0.422 188 V N 0.542 120.429 119.914 -0.045 0.000 2.270 188 V HA -0.263 3.857 4.120 0.000 0.000 0.245 188 V C 2.455 178.506 176.094 -0.071 0.000 1.043 188 V CA 2.230 64.504 62.300 -0.045 0.000 1.014 188 V CB -0.643 31.163 31.823 -0.028 0.000 0.645 188 V HN 0.381 nan 8.190 nan 0.000 0.447 189 R N 0.013 120.452 120.500 -0.101 0.000 2.120 189 R HA -0.203 4.137 4.340 0.000 0.000 0.234 189 R C 2.404 178.611 176.300 -0.155 0.000 1.123 189 R CA 1.776 57.809 56.100 -0.113 0.000 0.975 189 R CB -0.218 30.017 30.300 -0.109 0.000 0.866 189 R HN 0.453 nan 8.270 nan 0.000 0.446 190 R N 0.456 120.801 120.500 -0.258 0.000 2.062 190 R HA -0.159 4.181 4.340 0.000 0.000 0.231 190 R C 2.309 178.546 176.300 -0.105 0.000 1.136 190 R CA 2.126 58.083 56.100 -0.239 0.000 0.948 190 R CB -0.402 29.686 30.300 -0.352 0.000 0.845 190 R HN 0.357 nan 8.270 nan 0.000 0.430 191 Q N -0.133 119.622 119.800 -0.075 0.000 2.061 191 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 191 Q C 1.934 177.920 176.000 -0.023 0.000 0.984 191 Q CA 2.272 58.058 55.803 -0.027 0.000 0.846 191 Q CB -0.055 28.675 28.738 -0.014 0.000 0.902 191 Q HN 0.307 nan 8.270 nan 0.000 0.421 192 V N 1.400 121.295 119.914 -0.032 0.000 2.287 192 V HA -0.277 3.843 4.120 0.000 0.000 0.248 192 V C 2.148 178.227 176.094 -0.025 0.000 1.053 192 V CA 2.284 64.570 62.300 -0.025 0.000 1.027 192 V CB -0.649 31.159 31.823 -0.024 0.000 0.646 192 V HN 0.438 nan 8.190 nan 0.000 0.447 193 E N -0.087 120.093 120.200 -0.034 0.000 2.085 193 E HA -0.210 4.140 4.350 0.000 0.000 0.194 193 E C 2.235 178.825 176.600 -0.016 0.000 0.994 193 E CA 1.367 57.751 56.400 -0.026 0.000 0.801 193 E CB -0.217 29.462 29.700 -0.035 0.000 0.743 193 E HN 0.523 nan 8.360 nan 0.000 0.453 194 L N 0.570 121.784 121.223 -0.015 0.000 2.093 194 L HA -0.144 4.196 4.340 0.000 0.000 0.208 194 L C 2.562 179.433 176.870 0.002 0.000 1.085 194 L CA 1.104 55.944 54.840 -0.001 0.000 0.755 194 L CB -0.550 41.513 42.059 0.007 0.000 0.904 194 L HN 0.139 nan 8.230 nan 0.000 0.435 195 T N 0.002 114.555 114.554 -0.002 0.000 2.788 195 T HA -0.165 4.185 4.350 0.000 0.000 0.268 195 T C 2.041 176.733 174.700 -0.013 0.000 1.044 195 T CA 1.277 63.374 62.100 -0.005 0.000 1.139 195 T CB -0.208 68.653 68.868 -0.012 0.000 0.867 195 T HN 0.447 nan 8.240 nan 0.000 0.454 196 A N 1.861 124.672 122.820 -0.014 0.000 1.858 196 A HA -0.128 4.192 4.320 0.000 0.000 0.216 196 A C 2.262 179.840 177.584 -0.009 0.000 1.190 196 A CA 1.812 53.841 52.037 -0.014 0.000 0.617 196 A CB -0.552 18.440 19.000 -0.013 0.000 0.827 196 A HN 0.389 nan 8.150 nan 0.000 0.443 197 K N -0.225 120.171 120.400 -0.005 0.000 2.113 197 K HA -0.101 4.219 4.320 0.000 0.000 0.208 197 K C 1.831 178.431 176.600 -0.000 0.000 1.047 197 K CA 1.408 57.694 56.287 -0.001 0.000 0.928 197 K CB -0.434 32.067 32.500 0.002 0.000 0.716 197 K HN 0.489 nan 8.250 nan 0.000 0.446 198 L N 0.156 121.379 121.223 0.000 0.000 2.017 198 L HA -0.228 4.112 4.340 0.000 0.000 0.208 198 L C 2.176 179.043 176.870 -0.004 0.000 1.073 198 L CA 1.348 56.189 54.840 0.002 0.000 0.745 198 L CB -0.319 41.744 42.059 0.006 0.000 0.894 198 L HN 0.207 nan 8.230 nan 0.000 0.432 199 L N -0.863 120.353 121.223 -0.011 0.000 2.072 199 L HA -0.190 4.150 4.340 0.000 0.000 0.205 199 L C 2.434 179.296 176.870 -0.013 0.000 1.079 199 L CA 1.098 55.928 54.840 -0.017 0.000 0.752 199 L CB -0.422 41.620 42.059 -0.028 0.000 0.906 199 L HN 0.220 nan 8.230 nan 0.000 0.436 200 E N 0.133 120.328 120.200 -0.010 0.000 2.023 200 E HA -0.202 4.148 4.350 0.000 0.000 0.196 200 E C 2.160 178.758 176.600 -0.004 0.000 1.003 200 E CA 1.271 57.667 56.400 -0.007 0.000 0.809 200 E CB -0.364 29.333 29.700 -0.005 0.000 0.755 200 E HN 0.507 nan 8.360 nan 0.000 0.449 201 G N 0.141 108.939 108.800 -0.002 0.000 2.509 201 G HA2 -0.081 3.879 3.960 0.000 0.000 0.218 201 G HA3 -0.081 3.879 3.960 0.000 0.000 0.218 201 G C 0.660 175.560 174.900 -0.000 0.000 1.124 201 G CA 0.504 45.603 45.100 -0.000 0.000 0.776 201 G HN 0.259 nan 8.290 nan 0.000 0.547 202 G N 0.135 108.933 108.800 -0.002 0.000 2.475 202 G HA2 0.519 4.480 3.960 0.000 0.000 0.322 202 G HA3 0.519 4.480 3.960 0.000 0.000 0.322 202 G C -0.537 174.361 174.900 -0.004 0.000 1.044 202 G CA -0.047 45.051 45.100 -0.002 0.000 1.047 202 G HN 0.205 nan 8.290 nan 0.000 0.436 203 S N 0.000 115.698 115.700 -0.003 0.000 2.498 203 S HA 0.000 4.470 4.470 0.000 0.000 0.327 203 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 203 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517