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 1f3f_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.078 176.094 -0.026 0.000 1.182 6 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 6 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 7 N N 0.569 119.208 118.700 -0.102 0.000 2.515 7 N HA 0.053 4.793 4.740 -0.000 0.000 0.191 7 N C 0.501 175.951 175.510 -0.101 0.000 1.182 7 N CA 0.102 53.044 53.050 -0.181 0.000 0.879 7 N CB 0.084 38.209 38.487 -0.603 0.000 0.984 7 N HN 0.352 nan 8.380 nan 0.000 0.453 8 K N 0.948 121.314 120.400 -0.057 0.000 2.374 8 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 8 K C 0.231 176.827 176.600 -0.008 0.000 1.023 8 K CA 0.012 56.281 56.287 -0.031 0.000 1.103 8 K CB 0.227 32.706 32.500 -0.035 0.000 0.848 8 K HN 0.366 nan 8.250 nan 0.000 0.528 9 E N 1.694 121.897 120.200 0.005 0.000 2.467 9 E HA -0.056 4.294 4.350 -0.000 0.000 0.264 9 E C -0.604 175.988 176.600 -0.014 0.000 1.020 9 E CA 0.510 56.911 56.400 0.001 0.000 0.945 9 E CB 0.554 30.261 29.700 0.012 0.000 0.942 9 E HN 0.025 nan 8.360 nan 0.000 0.449 10 R N 1.648 122.133 120.500 -0.025 0.000 2.837 10 R HA 0.462 4.802 4.340 -0.000 0.000 0.271 10 R C -0.959 175.318 176.300 -0.038 0.000 0.993 10 R CA -0.771 55.304 56.100 -0.041 0.000 0.931 10 R CB 2.377 32.656 30.300 -0.035 0.000 1.206 10 R HN 0.485 nan 8.270 nan 0.000 0.474 11 T N 0.567 115.089 114.554 -0.054 0.000 2.896 11 T HA 0.532 4.882 4.350 -0.000 0.000 0.297 11 T C -1.819 172.892 174.700 0.018 0.000 1.108 11 T CA -0.551 61.536 62.100 -0.022 0.000 1.004 11 T CB 1.038 69.846 68.868 -0.100 0.000 1.159 11 T HN 0.355 nan 8.240 nan 0.000 0.499 12 F N 4.044 123.957 119.950 -0.063 0.000 2.436 12 F HA 0.775 5.302 4.527 -0.000 0.000 0.340 12 F C -1.477 174.258 175.800 -0.108 0.000 1.113 12 F CA -0.882 57.072 58.000 -0.076 0.000 1.022 12 F CB 0.685 39.664 39.000 -0.035 0.000 1.128 12 F HN 0.402 nan 8.300 nan 0.000 0.466 13 L N 5.697 126.323 121.223 -0.994 0.000 2.381 13 L HA 0.866 5.206 4.340 -0.000 0.000 0.268 13 L C -0.920 175.307 176.870 -1.072 0.000 0.997 13 L CA -1.173 53.222 54.840 -0.743 0.000 0.818 13 L CB 2.035 43.828 42.059 -0.444 0.000 1.310 13 L HN 0.762 nan 8.230 nan 0.000 0.416 14 A N 2.284 124.713 122.820 -0.653 0.000 2.375 14 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 14 A C -0.927 176.534 177.584 -0.206 0.000 1.066 14 A CA -0.474 51.242 52.037 -0.535 0.000 0.722 14 A CB 1.612 20.259 19.000 -0.589 0.000 1.206 14 A HN 0.345 nan 8.150 nan 0.000 0.435 15 V N 4.081 123.911 119.914 -0.139 0.000 2.405 15 V HA 0.115 4.235 4.120 -0.000 0.000 0.264 15 V C 0.614 176.700 176.094 -0.012 0.000 1.048 15 V CA -0.068 62.211 62.300 -0.035 0.000 0.966 15 V CB 0.241 32.052 31.823 -0.019 0.000 1.015 15 V HN 0.905 nan 8.190 nan 0.000 0.477 16 K N 5.821 126.252 120.400 0.051 0.000 2.149 16 K HA 0.194 4.514 4.320 -0.000 0.000 0.245 16 K C -1.529 175.112 176.600 0.068 0.000 1.024 16 K CA -1.257 55.088 56.287 0.096 0.000 0.899 16 K CB 0.148 32.785 32.500 0.227 0.000 1.038 16 K HN 0.256 nan 8.250 nan 0.000 0.496 17 P HA -0.244 nan 4.420 nan 0.000 0.216 17 P C 0.531 177.892 177.300 0.103 0.000 1.150 17 P CA 1.506 64.552 63.100 -0.090 0.000 0.843 17 P CB 0.052 31.461 31.700 -0.484 0.000 0.787 18 D N -1.125 119.479 120.400 0.340 0.000 2.117 18 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 18 D C 2.231 178.607 176.300 0.126 0.000 0.982 18 D CA 1.708 55.885 54.000 0.295 0.000 0.828 18 D CB -1.554 39.420 40.800 0.291 0.000 0.967 18 D HN 0.141 nan 8.370 nan 0.000 0.464 19 G N 0.909 109.771 108.800 0.103 0.000 2.418 19 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 19 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 19 G C 1.922 176.821 174.900 -0.001 0.000 1.158 19 G CA 1.208 46.325 45.100 0.028 0.000 0.771 19 G HN 0.299 nan 8.290 nan 0.000 0.545 20 V N 1.508 121.431 119.914 0.015 0.000 2.307 20 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 20 V C 3.325 179.419 176.094 0.001 0.000 1.045 20 V CA 1.920 64.220 62.300 -0.001 0.000 1.024 20 V CB -0.893 30.929 31.823 -0.003 0.000 0.651 20 V HN 0.453 nan 8.190 nan 0.000 0.449 21 A N 0.049 122.881 122.820 0.021 0.000 1.978 21 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 21 A C 2.264 179.853 177.584 0.009 0.000 1.170 21 A CA 1.683 53.734 52.037 0.023 0.000 0.636 21 A CB -0.497 18.535 19.000 0.053 0.000 0.810 21 A HN 0.542 nan 8.150 nan 0.000 0.448 22 R N -1.170 119.330 120.500 -0.000 0.000 2.313 22 R HA 0.192 4.532 4.340 -0.000 0.000 0.199 22 R C 1.041 177.303 176.300 -0.064 0.000 0.958 22 R CA 0.441 56.524 56.100 -0.028 0.000 1.047 22 R CB -0.221 30.057 30.300 -0.037 0.000 0.955 22 R HN 0.665 nan 8.270 nan 0.000 0.481 23 G N 1.351 110.118 108.800 -0.056 0.000 2.272 23 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.280 23 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.280 23 G C 0.311 175.142 174.900 -0.115 0.000 1.067 23 G CA -0.110 44.951 45.100 -0.066 0.000 0.902 23 G HN 0.333 nan 8.290 nan 0.000 0.500 24 L N -0.498 120.641 121.223 -0.141 0.000 2.728 24 L HA 0.154 4.494 4.340 -0.000 0.000 0.238 24 L C 2.484 179.283 176.870 -0.119 0.000 1.143 24 L CA -0.156 54.550 54.840 -0.223 0.000 0.937 24 L CB 0.326 42.184 42.059 -0.335 0.000 1.225 24 L HN 0.224 nan 8.230 nan 0.000 0.507 25 V N 0.641 120.520 119.914 -0.059 0.000 2.255 25 V HA -0.230 3.889 4.120 -0.000 0.000 0.247 25 V C 2.616 178.717 176.094 0.011 0.000 1.051 25 V CA 2.379 64.671 62.300 -0.013 0.000 1.018 25 V CB -1.084 30.737 31.823 -0.002 0.000 0.641 25 V HN 0.585 nan 8.190 nan 0.000 0.445 26 G N -0.258 108.542 108.800 0.000 0.000 2.418 26 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 26 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 26 G C 1.486 176.400 174.900 0.024 0.000 1.158 26 G CA 1.129 46.241 45.100 0.020 0.000 0.771 26 G HN 0.572 nan 8.290 nan 0.000 0.545 27 E N 0.731 120.925 120.200 -0.010 0.000 2.058 27 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 27 E C 2.357 178.978 176.600 0.036 0.000 0.997 27 E CA 1.179 57.581 56.400 0.003 0.000 0.801 27 E CB -0.435 29.227 29.700 -0.064 0.000 0.746 27 E HN 0.519 nan 8.360 nan 0.000 0.450 28 I N 0.077 120.672 120.570 0.041 0.000 2.202 28 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 28 I C 2.383 178.602 176.117 0.170 0.000 1.091 28 I CA 1.024 62.386 61.300 0.104 0.000 1.368 28 I CB -0.233 37.847 38.000 0.132 0.000 1.058 28 I HN 0.178 nan 8.210 nan 0.000 0.410 29 I N 0.716 121.397 120.570 0.185 0.000 2.226 29 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 29 I C 2.794 179.027 176.117 0.192 0.000 1.100 29 I CA 1.327 62.792 61.300 0.275 0.000 1.374 29 I CB -0.479 37.659 38.000 0.231 0.000 1.057 29 I HN 0.193 nan 8.210 nan 0.000 0.413 30 A N 0.838 123.718 122.820 0.100 0.000 1.940 30 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 30 A C 2.380 179.955 177.584 -0.015 0.000 1.176 30 A CA 1.592 53.659 52.037 0.050 0.000 0.631 30 A CB -0.599 18.419 19.000 0.030 0.000 0.814 30 A HN 0.329 nan 8.150 nan 0.000 0.446 31 R N -1.998 118.453 120.500 -0.081 0.000 2.081 31 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 31 R C 1.937 178.036 176.300 -0.336 0.000 1.131 31 R CA 1.858 57.817 56.100 -0.235 0.000 0.960 31 R CB -0.443 29.645 30.300 -0.354 0.000 0.856 31 R HN 0.676 nan 8.270 nan 0.000 0.436 32 Y N 0.678 120.869 120.300 -0.182 0.000 2.314 32 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 32 Y C 2.088 177.862 175.900 -0.210 0.000 1.129 32 Y CA 0.907 58.795 58.100 -0.353 0.000 1.201 32 Y CB -0.038 37.775 38.460 -1.078 0.000 0.999 32 Y HN 0.112 nan 8.280 nan 0.000 0.541 33 E N 0.235 120.470 120.200 0.058 0.000 2.047 33 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 33 E C 1.941 178.548 176.600 0.011 0.000 0.987 33 E CA 1.067 57.538 56.400 0.119 0.000 0.799 33 E CB -0.106 29.677 29.700 0.137 0.000 0.752 33 E HN 0.405 nan 8.360 nan 0.000 0.449 34 K N 0.768 121.145 120.400 -0.038 0.000 2.209 34 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 34 K C 2.063 178.582 176.600 -0.134 0.000 1.048 34 K CA 0.953 57.195 56.287 -0.075 0.000 0.940 34 K CB -0.009 32.443 32.500 -0.080 0.000 0.729 34 K HN -0.147 nan 8.250 nan 0.000 0.451 35 K N -0.127 120.164 120.400 -0.181 0.000 2.217 35 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 35 K C 1.030 177.368 176.600 -0.436 0.000 1.051 35 K CA 1.527 57.631 56.287 -0.306 0.000 0.952 35 K CB 0.170 32.479 32.500 -0.318 0.000 0.736 35 K HN 0.266 nan 8.250 nan 0.000 0.453 36 G N -1.579 107.035 108.800 -0.310 0.000 2.192 36 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.193 36 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.193 36 G C -0.202 174.614 174.900 -0.140 0.000 0.999 36 G CA -0.165 44.773 45.100 -0.271 0.000 0.659 36 G HN 0.112 nan 8.290 nan 0.000 0.503 37 F N 0.948 120.954 119.950 0.093 0.000 2.418 37 F HA 0.585 5.112 4.527 -0.000 0.000 0.341 37 F C 0.934 176.944 175.800 0.349 0.000 1.120 37 F CA -0.928 57.194 58.000 0.205 0.000 1.232 37 F CB 1.438 40.515 39.000 0.128 0.000 1.175 37 F HN -0.048 nan 8.300 nan 0.000 0.569 38 V N 4.545 124.792 119.914 0.555 0.000 2.427 38 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 38 V C -0.325 175.879 176.094 0.182 0.000 1.034 38 V CA -0.941 61.565 62.300 0.344 0.000 0.893 38 V CB 1.586 33.524 31.823 0.193 0.000 0.982 38 V HN 0.504 nan 8.190 nan 0.000 0.452 39 L N 6.890 128.084 121.223 -0.049 0.000 2.407 39 L HA 0.224 4.564 4.340 -0.000 0.000 0.282 39 L C 0.889 177.549 176.870 -0.351 0.000 1.110 39 L CA 0.590 55.076 54.840 -0.589 0.000 0.863 39 L CB 1.041 42.846 42.059 -0.423 0.000 1.207 39 L HN 0.622 nan 8.230 nan 0.000 0.454 40 V N 2.002 121.676 119.914 -0.400 0.000 3.660 40 V HA 0.647 4.767 4.120 -0.000 0.000 0.276 40 V C 0.713 176.590 176.094 -0.362 0.000 1.317 40 V CA 0.493 62.624 62.300 -0.282 0.000 1.097 40 V CB -0.373 31.326 31.823 -0.207 0.000 0.863 40 V HN 0.794 nan 8.190 nan 0.000 0.438 41 G N 0.361 108.852 108.800 -0.515 0.000 2.759 41 G HA2 0.641 4.601 3.960 -0.000 0.000 0.297 41 G HA3 0.641 4.601 3.960 -0.000 0.000 0.297 41 G C -2.188 172.467 174.900 -0.408 0.000 1.434 41 G CA -0.522 44.189 45.100 -0.648 0.000 0.980 41 G HN 0.419 nan 8.290 nan 0.000 0.531 42 L N 1.197 122.420 121.223 0.000 0.000 2.565 42 L HA 0.884 5.224 4.340 -0.000 0.000 0.261 42 L C -1.042 175.979 176.870 0.252 0.000 0.932 42 L CA -0.655 54.268 54.840 0.139 0.000 0.878 42 L CB 2.059 44.109 42.059 -0.015 0.000 1.333 42 L HN 0.938 nan 8.230 nan 0.000 0.409 43 K N 2.938 123.464 120.400 0.210 0.000 2.610 43 K HA 0.517 4.837 4.320 -0.000 0.000 0.278 43 K C -1.937 174.695 176.600 0.052 0.000 0.964 43 K CA -0.921 55.430 56.287 0.107 0.000 0.859 43 K CB 1.560 34.103 32.500 0.071 0.000 1.434 43 K HN 0.605 nan 8.250 nan 0.000 0.410 44 Q N 2.945 122.766 119.800 0.034 0.000 2.312 44 Q HA 0.701 5.041 4.340 -0.000 0.000 0.263 44 Q C -1.314 174.701 176.000 0.025 0.000 0.995 44 Q CA -0.925 54.893 55.803 0.026 0.000 0.853 44 Q CB 1.335 30.083 28.738 0.017 0.000 1.300 44 Q HN 0.706 nan 8.270 nan 0.000 0.448 45 L N -0.127 121.120 121.223 0.040 0.000 2.671 45 L HA 0.685 5.025 4.340 -0.000 0.000 0.259 45 L C -1.525 175.366 176.870 0.034 0.000 1.021 45 L CA -1.251 53.606 54.840 0.028 0.000 0.871 45 L CB 1.645 43.718 42.059 0.023 0.000 1.472 45 L HN 0.309 nan 8.230 nan 0.000 0.410 46 V N 1.719 121.633 119.914 -0.001 0.000 2.348 46 V HA 0.400 4.520 4.120 -0.000 0.000 0.270 46 V C -1.943 174.130 176.094 -0.035 0.000 1.037 46 V CA -1.283 61.008 62.300 -0.015 0.000 0.872 46 V CB 0.678 32.481 31.823 -0.032 0.000 1.002 46 V HN 0.675 nan 8.190 nan 0.000 0.464 47 P HA 0.157 nan 4.420 nan 0.000 0.267 47 P C 0.199 177.429 177.300 -0.118 0.000 1.200 47 P CA 0.078 63.111 63.100 -0.111 0.000 0.772 47 P CB 0.292 31.959 31.700 -0.054 0.000 0.855 48 T N -1.284 113.170 114.554 -0.166 0.000 2.902 48 T HA 0.271 4.621 4.350 -0.000 0.000 0.280 48 T C 1.168 175.804 174.700 -0.105 0.000 0.992 48 T CA -0.697 61.331 62.100 -0.121 0.000 1.015 48 T CB 1.134 69.926 68.868 -0.127 0.000 1.044 48 T HN 0.234 nan 8.240 nan 0.000 0.520 49 K N 0.436 120.795 120.400 -0.068 0.000 2.063 49 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 49 K C 1.565 178.140 176.600 -0.041 0.000 1.048 49 K CA 1.930 58.191 56.287 -0.045 0.000 0.928 49 K CB -0.431 32.055 32.500 -0.024 0.000 0.713 49 K HN 0.623 nan 8.250 nan 0.000 0.442 50 D N 0.372 120.737 120.400 -0.059 0.000 2.097 50 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 50 D C 1.831 178.068 176.300 -0.105 0.000 0.989 50 D CA 1.069 55.032 54.000 -0.061 0.000 0.827 50 D CB -0.342 40.412 40.800 -0.075 0.000 0.966 50 D HN 0.160 nan 8.370 nan 0.000 0.456 51 L N 1.097 122.200 121.223 -0.200 0.000 1.989 51 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 51 L C 2.153 178.871 176.870 -0.253 0.000 1.071 51 L CA 2.109 56.734 54.840 -0.358 0.000 0.749 51 L CB -1.052 40.653 42.059 -0.590 0.000 0.890 51 L HN 0.000 nan 8.230 nan 0.000 0.431 52 A N -0.804 121.927 122.820 -0.148 0.000 1.908 52 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 52 A C 2.162 179.842 177.584 0.161 0.000 1.181 52 A CA 2.035 54.095 52.037 0.038 0.000 0.627 52 A CB -0.715 18.318 19.000 0.055 0.000 0.818 52 A HN 0.664 nan 8.150 nan 0.000 0.445 53 E N -0.331 119.944 120.200 0.126 0.000 2.152 53 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 53 E C 2.232 178.999 176.600 0.278 0.000 0.983 53 E CA 1.096 57.681 56.400 0.307 0.000 0.818 53 E CB -0.101 29.776 29.700 0.293 0.000 0.758 53 E HN 0.593 nan 8.360 nan 0.000 0.467 54 S N 0.126 115.892 115.700 0.109 0.000 2.371 54 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 54 S C 1.802 176.430 174.600 0.046 0.000 1.029 54 S CA 1.063 59.289 58.200 0.044 0.000 0.978 54 S CB -0.258 62.915 63.200 -0.046 0.000 0.833 54 S HN 0.366 nan 8.310 nan 0.000 0.466 55 H N 0.234 119.275 119.070 -0.048 0.000 2.352 55 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 55 H C 0.564 175.860 175.328 -0.053 0.000 1.097 55 H CA 1.672 57.669 56.048 -0.084 0.000 1.311 55 H CB -0.160 29.543 29.762 -0.098 0.000 1.377 55 H HN 0.372 nan 8.280 nan 0.000 0.504 56 Y N -0.190 120.232 120.300 0.204 0.000 2.683 56 Y HA 0.428 4.978 4.550 -0.000 0.000 0.297 56 Y C 1.871 177.938 175.900 0.279 0.000 1.147 56 Y CA 0.081 58.349 58.100 0.279 0.000 1.274 56 Y CB -0.443 38.330 38.460 0.521 0.000 1.143 56 Y HN 0.373 nan 8.280 nan 0.000 0.527 57 A N 0.559 123.517 122.820 0.230 0.000 1.948 57 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 57 A C 2.204 179.756 177.584 -0.053 0.000 1.177 57 A CA 2.094 54.179 52.037 0.080 0.000 0.636 57 A CB -0.463 18.548 19.000 0.017 0.000 0.815 57 A HN 0.661 nan 8.150 nan 0.000 0.449 58 E N -1.111 119.024 120.200 -0.108 0.000 2.267 58 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 58 E C 0.815 177.281 176.600 -0.225 0.000 0.998 58 E CA 1.385 57.656 56.400 -0.214 0.000 0.830 58 E CB -0.465 29.047 29.700 -0.313 0.000 0.751 58 E HN 0.771 nan 8.360 nan 0.000 0.491 59 H N 0.989 120.089 119.070 0.050 0.000 2.542 59 H HA 0.142 4.698 4.556 -0.000 0.000 0.283 59 H C 1.340 176.433 175.328 -0.391 0.000 1.059 59 H CA 0.743 56.764 56.048 -0.043 0.000 1.162 59 H CB 0.374 30.246 29.762 0.183 0.000 1.539 59 H HN 0.385 nan 8.280 nan 0.000 0.543 60 K N 1.100 121.137 120.400 -0.606 0.000 2.281 60 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 60 K C 0.858 177.004 176.600 -0.757 0.000 1.046 60 K CA 1.547 57.020 56.287 -1.357 0.000 0.938 60 K CB 0.046 31.992 32.500 -0.923 0.000 0.737 60 K HN 0.272 nan 8.250 nan 0.000 0.458 61 E N 0.385 120.347 120.200 -0.396 0.000 2.481 61 E HA 0.095 4.445 4.350 -0.000 0.000 0.198 61 E C -0.033 176.440 176.600 -0.212 0.000 1.027 61 E CA -0.402 55.852 56.400 -0.242 0.000 0.900 61 E CB 0.397 30.003 29.700 -0.157 0.000 0.993 61 E HN 0.138 nan 8.360 nan 0.000 0.482 62 R N 1.905 122.224 120.500 -0.303 0.000 2.539 62 R HA 0.077 4.417 4.340 -0.000 0.000 0.275 62 R C -1.390 174.667 176.300 -0.405 0.000 1.077 62 R CA -1.611 54.234 56.100 -0.425 0.000 1.097 62 R CB 0.198 29.966 30.300 -0.887 0.000 1.018 62 R HN 0.008 nan 8.270 nan 0.000 0.483 63 P HA -0.148 nan 4.420 nan 0.000 0.217 63 P C 1.037 178.308 177.300 -0.048 0.000 1.150 63 P CA 1.457 64.503 63.100 -0.090 0.000 0.832 63 P CB -0.123 31.581 31.700 0.006 0.000 0.787 64 F N -2.549 117.431 119.950 0.049 0.000 2.748 64 F HA 0.134 4.660 4.527 -0.000 0.000 0.299 64 F C 1.964 177.803 175.800 0.064 0.000 1.154 64 F CA -0.566 57.448 58.000 0.023 0.000 1.446 64 F CB -1.783 37.191 39.000 -0.043 0.000 1.112 64 F HN -0.251 nan 8.300 nan 0.000 0.584 65 F N 2.333 122.072 119.950 -0.352 0.000 2.091 65 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 65 F C 2.397 178.213 175.800 0.026 0.000 1.103 65 F CA 1.771 59.690 58.000 -0.135 0.000 1.228 65 F CB -0.870 38.024 39.000 -0.176 0.000 0.984 65 F HN 0.090 nan 8.300 nan 0.000 0.477 66 G N -0.638 108.208 108.800 0.077 0.000 2.421 66 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 66 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 66 G C 1.921 176.804 174.900 -0.028 0.000 1.171 66 G CA 0.685 45.778 45.100 -0.012 0.000 0.775 66 G HN 0.624 nan 8.290 nan 0.000 0.543 67 G N 0.554 109.377 108.800 0.039 0.000 2.422 67 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 67 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 67 G C 1.728 176.681 174.900 0.088 0.000 1.140 67 G CA 1.017 46.156 45.100 0.065 0.000 0.775 67 G HN 0.417 nan 8.290 nan 0.000 0.545 68 L N 0.815 122.077 121.223 0.065 0.000 2.027 68 L HA 0.048 4.388 4.340 -0.000 0.000 0.206 68 L C 2.849 179.751 176.870 0.053 0.000 1.074 68 L CA 1.459 56.342 54.840 0.072 0.000 0.745 68 L CB -0.640 41.434 42.059 0.025 0.000 0.898 68 L HN 0.056 nan 8.230 nan 0.000 0.433 69 V N -0.759 119.072 119.914 -0.140 0.000 2.343 69 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 69 V C 2.640 178.719 176.094 -0.025 0.000 1.051 69 V CA 1.870 64.091 62.300 -0.132 0.000 1.036 69 V CB -0.634 30.961 31.823 -0.380 0.000 0.654 69 V HN 0.518 nan 8.190 nan 0.000 0.451 70 S N -0.594 115.104 115.700 -0.004 0.000 2.356 70 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 70 S C 1.778 176.423 174.600 0.076 0.000 1.032 70 S CA 1.838 60.059 58.200 0.035 0.000 1.005 70 S CB -0.394 62.840 63.200 0.057 0.000 0.867 70 S HN 0.597 nan 8.310 nan 0.000 0.449 71 F N 1.708 121.665 119.950 0.012 0.000 2.113 71 F HA 0.012 4.539 4.527 -0.000 0.000 0.297 71 F C 1.903 177.739 175.800 0.061 0.000 1.103 71 F CA 0.724 58.744 58.000 0.032 0.000 1.248 71 F CB -0.544 38.474 39.000 0.031 0.000 0.999 71 F HN 0.106 nan 8.300 nan 0.000 0.475 72 I N 0.392 120.951 120.570 -0.017 0.000 2.530 72 I HA -0.247 3.923 4.170 -0.000 0.000 0.257 72 I C 2.088 178.151 176.117 -0.091 0.000 1.179 72 I CA 2.022 63.302 61.300 -0.033 0.000 1.440 72 I CB -0.548 37.604 38.000 0.253 0.000 1.087 72 I HN 0.374 nan 8.210 nan 0.000 0.440 73 T N -3.404 111.100 114.554 -0.085 0.000 3.086 73 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 73 T C 1.687 176.320 174.700 -0.111 0.000 1.074 73 T CA 0.455 62.508 62.100 -0.078 0.000 0.988 73 T CB -0.554 68.284 68.868 -0.049 0.000 0.988 73 T HN 0.393 nan 8.240 nan 0.000 0.530 74 S N 0.220 115.805 115.700 -0.192 0.000 2.522 74 S HA 0.488 4.958 4.470 -0.000 0.000 0.227 74 S C 1.058 175.565 174.600 -0.156 0.000 0.986 74 S CA 0.073 58.176 58.200 -0.162 0.000 0.929 74 S CB -0.135 62.961 63.200 -0.172 0.000 0.769 74 S HN 0.871 nan 8.310 nan 0.000 0.529 75 G N 0.954 109.643 108.800 -0.185 0.000 2.548 75 G HA2 0.534 4.494 3.960 -0.000 0.000 0.301 75 G HA3 0.534 4.494 3.960 -0.000 0.000 0.301 75 G C -3.510 171.334 174.900 -0.093 0.000 1.349 75 G CA -1.133 43.895 45.100 -0.121 0.000 0.792 75 G HN 0.064 nan 8.290 nan 0.000 0.481 76 P HA 0.438 nan 4.420 nan 0.000 0.271 76 P C -0.641 176.648 177.300 -0.019 0.000 1.218 76 P CA -0.105 62.981 63.100 -0.024 0.000 0.780 76 P CB 1.779 33.470 31.700 -0.014 0.000 0.901 77 V N 2.726 122.651 119.914 0.018 0.000 2.735 77 V HA 0.267 4.387 4.120 -0.000 0.000 0.310 77 V C 0.081 176.179 176.094 0.006 0.000 1.061 77 V CA -0.834 61.478 62.300 0.020 0.000 0.913 77 V CB 2.529 34.410 31.823 0.096 0.000 1.005 77 V HN 0.243 nan 8.190 nan 0.000 0.428 78 V N 3.741 123.633 119.914 -0.037 0.000 2.328 78 V HA 0.689 4.809 4.120 -0.000 0.000 0.278 78 V C 0.434 176.453 176.094 -0.124 0.000 1.021 78 V CA -0.409 61.866 62.300 -0.040 0.000 0.838 78 V CB 1.354 33.164 31.823 -0.022 0.000 0.999 78 V HN 0.994 nan 8.190 nan 0.000 0.447 79 A N 7.784 130.541 122.820 -0.104 0.000 2.306 79 A HA 0.985 5.305 4.320 -0.000 0.000 0.314 79 A C -0.252 177.334 177.584 0.003 0.000 1.164 79 A CA -0.474 51.435 52.037 -0.214 0.000 0.822 79 A CB 0.841 19.789 19.000 -0.087 0.000 1.130 79 A HN 0.970 nan 8.150 nan 0.000 0.496 80 M N 0.865 120.326 119.600 -0.233 0.000 2.578 80 M HA 0.757 5.237 4.480 -0.000 0.000 0.276 80 M C -1.900 174.185 176.300 -0.357 0.000 1.245 80 M CA -0.820 54.362 55.300 -0.196 0.000 0.871 80 M CB 1.970 34.418 32.600 -0.253 0.000 1.722 80 M HN 0.228 nan 8.290 nan 0.000 0.473 81 V N 1.837 121.449 119.914 -0.504 0.000 2.577 81 V HA 0.639 4.759 4.120 -0.000 0.000 0.303 81 V C -1.543 174.225 176.094 -0.544 0.000 1.042 81 V CA -0.305 61.749 62.300 -0.411 0.000 0.872 81 V CB 2.029 33.594 31.823 -0.429 0.000 0.998 81 V HN 0.740 nan 8.190 nan 0.000 0.423 82 F N 2.381 122.184 119.950 -0.246 0.000 2.508 82 F HA 0.604 5.131 4.527 0.000 0.000 0.325 82 F C 0.208 175.903 175.800 -0.175 0.000 1.090 82 F CA -0.522 57.360 58.000 -0.198 0.000 0.945 82 F CB 2.023 40.852 39.000 -0.286 0.000 1.156 82 F HN 0.501 nan 8.300 nan 0.000 0.463 83 E N 1.653 121.939 120.200 0.144 0.000 2.222 83 E HA 0.737 5.087 4.350 -0.000 0.000 0.267 83 E C -0.669 176.100 176.600 0.282 0.000 0.884 83 E CA -0.684 55.780 56.400 0.107 0.000 0.764 83 E CB 1.991 31.725 29.700 0.058 0.000 1.169 83 E HN 0.862 nan 8.360 nan 0.000 0.413 84 G N 2.824 111.770 108.800 0.245 0.000 2.340 84 G HA2 0.023 3.983 3.960 -0.000 0.000 0.300 84 G HA3 0.023 3.983 3.960 -0.000 0.000 0.300 84 G C -1.442 173.686 174.900 0.379 0.000 1.488 84 G CA -1.032 44.364 45.100 0.494 0.000 0.878 84 G HN 0.515 nan 8.290 nan 0.000 0.618 85 K N 0.161 120.830 120.400 0.448 0.000 2.491 85 K HA 0.370 4.690 4.320 -0.000 0.000 0.279 85 K C 1.403 178.201 176.600 0.331 0.000 1.026 85 K CA 1.300 57.779 56.287 0.320 0.000 1.070 85 K CB -0.095 32.634 32.500 0.382 0.000 0.887 85 K HN 2.165 nan 8.250 nan 0.000 0.481 86 G N 2.979 111.887 108.800 0.180 0.000 2.258 86 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.274 86 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.274 86 G C 0.626 175.581 174.900 0.092 0.000 1.021 86 G CA 0.435 45.617 45.100 0.137 0.000 0.798 86 G HN 0.590 nan 8.290 nan 0.000 0.507 87 V N -0.539 119.343 119.914 -0.053 0.000 2.392 87 V HA -0.208 3.912 4.120 -0.000 0.000 0.249 87 V C 2.761 178.671 176.094 -0.306 0.000 1.059 87 V CA 2.821 64.808 62.300 -0.522 0.000 1.051 87 V CB -0.167 31.191 31.823 -0.775 0.000 0.658 87 V HN 0.429 nan 8.190 nan 0.000 0.455 88 V N 0.520 120.354 119.914 -0.133 0.000 2.261 88 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 88 V C 2.806 178.891 176.094 -0.015 0.000 1.047 88 V CA 2.307 64.568 62.300 -0.065 0.000 1.015 88 V CB -1.338 30.475 31.823 -0.016 0.000 0.642 88 V HN 0.641 nan 8.190 nan 0.000 0.446 89 A N -0.863 121.967 122.820 0.017 0.000 1.930 89 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 89 A C 2.545 180.171 177.584 0.069 0.000 1.175 89 A CA 2.056 54.121 52.037 0.046 0.000 0.627 89 A CB -0.711 18.321 19.000 0.054 0.000 0.815 89 A HN 0.476 nan 8.150 nan 0.000 0.443 90 S N -0.268 115.488 115.700 0.094 0.000 2.368 90 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 90 S C 2.193 176.901 174.600 0.181 0.000 1.030 90 S CA 1.536 59.842 58.200 0.176 0.000 0.999 90 S CB -0.472 62.951 63.200 0.371 0.000 0.844 90 S HN 0.805 nan 8.310 nan 0.000 0.459 91 A N 2.185 125.068 122.820 0.106 0.000 1.933 91 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 91 A C 2.285 179.970 177.584 0.168 0.000 1.175 91 A CA 1.185 53.335 52.037 0.188 0.000 0.628 91 A CB -0.558 18.395 19.000 -0.080 0.000 0.814 91 A HN 0.523 nan 8.150 nan 0.000 0.444 92 R N -1.194 119.364 120.500 0.096 0.000 2.075 92 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 92 R C 2.081 178.432 176.300 0.084 0.000 1.126 92 R CA 1.340 57.493 56.100 0.088 0.000 0.963 92 R CB -0.951 29.391 30.300 0.069 0.000 0.858 92 R HN 0.505 nan 8.270 nan 0.000 0.435 93 L N 1.028 122.299 121.223 0.080 0.000 2.042 93 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 93 L C 2.289 179.187 176.870 0.047 0.000 1.076 93 L CA 1.665 56.540 54.840 0.058 0.000 0.749 93 L CB -0.309 41.785 42.059 0.058 0.000 0.893 93 L HN 0.114 nan 8.230 nan 0.000 0.432 94 M N -1.668 117.973 119.600 0.068 0.000 2.296 94 M HA -0.169 4.311 4.480 -0.000 0.000 0.265 94 M C 2.087 178.402 176.300 0.024 0.000 1.064 94 M CA 1.492 56.797 55.300 0.009 0.000 1.109 94 M CB -0.198 32.373 32.600 -0.050 0.000 1.396 94 M HN 0.259 nan 8.290 nan 0.000 0.430 95 I N -0.719 119.907 120.570 0.092 0.000 2.400 95 I HA 0.002 4.172 4.170 -0.000 0.000 0.248 95 I C 1.487 177.638 176.117 0.056 0.000 1.109 95 I CA 0.977 62.337 61.300 0.099 0.000 1.425 95 I CB -0.099 37.976 38.000 0.125 0.000 1.094 95 I HN 0.494 nan 8.210 nan 0.000 0.425 96 G N 0.320 109.146 108.800 0.043 0.000 2.456 96 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.204 96 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.204 96 G C -0.531 174.386 174.900 0.028 0.000 1.193 96 G CA -0.219 44.894 45.100 0.022 0.000 1.220 96 G HN 0.393 nan 8.290 nan 0.000 0.565 97 V N -2.965 116.961 119.914 0.019 0.000 3.126 97 V HA 0.840 4.960 4.120 -0.000 0.000 0.314 97 V C 1.491 177.592 176.094 0.012 0.000 1.138 97 V CA 0.781 63.092 62.300 0.019 0.000 1.034 97 V CB 0.866 32.694 31.823 0.008 0.000 1.075 97 V HN 1.318 nan 8.190 nan 0.000 0.442 98 T N 0.575 115.131 114.554 0.003 0.000 2.653 98 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 98 T C 0.927 175.601 174.700 -0.043 0.000 1.035 98 T CA 2.393 64.478 62.100 -0.024 0.000 1.154 98 T CB -0.552 68.282 68.868 -0.057 0.000 0.862 98 T HN 0.851 nan 8.240 nan 0.000 0.441 99 N N 1.991 120.667 118.700 -0.041 0.000 2.406 99 N HA 0.081 4.821 4.740 -0.000 0.000 0.251 99 N C -2.215 173.279 175.510 -0.027 0.000 1.069 99 N CA -1.873 51.151 53.050 -0.044 0.000 0.947 99 N CB 1.499 39.962 38.487 -0.041 0.000 1.111 99 N HN -0.025 nan 8.380 nan 0.000 0.497 100 P HA -0.145 nan 4.420 nan 0.000 0.218 100 P C 1.047 178.335 177.300 -0.019 0.000 1.148 100 P CA 0.992 64.085 63.100 -0.012 0.000 0.822 100 P CB 0.258 31.957 31.700 -0.001 0.000 0.784 101 L N -1.470 119.739 121.223 -0.023 0.000 2.275 101 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 101 L C 2.173 179.029 176.870 -0.023 0.000 1.119 101 L CA 1.274 56.100 54.840 -0.023 0.000 0.790 101 L CB -0.805 41.241 42.059 -0.023 0.000 0.919 101 L HN -0.031 nan 8.230 nan 0.000 0.443 102 A N -1.485 121.321 122.820 -0.022 0.000 2.308 102 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 102 A C 1.078 178.651 177.584 -0.019 0.000 1.216 102 A CA -0.087 51.939 52.037 -0.019 0.000 0.864 102 A CB 0.033 19.024 19.000 -0.016 0.000 0.902 102 A HN 0.224 nan 8.150 nan 0.000 0.499 103 S N 0.972 116.659 115.700 -0.022 0.000 2.545 103 S HA 0.529 4.999 4.470 -0.000 0.000 0.275 103 S C 0.539 175.117 174.600 -0.037 0.000 1.299 103 S CA -0.133 58.053 58.200 -0.023 0.000 1.048 103 S CB 1.130 64.319 63.200 -0.019 0.000 0.938 103 S HN 0.646 nan 8.310 nan 0.000 0.496 104 A N 4.738 127.536 122.820 -0.036 0.000 2.445 104 A HA 0.452 4.772 4.320 -0.000 0.000 0.242 104 A C -2.417 175.125 177.584 -0.069 0.000 1.075 104 A CA -1.257 50.753 52.037 -0.046 0.000 0.777 104 A CB -0.520 18.458 19.000 -0.037 0.000 1.013 104 A HN 0.475 nan 8.150 nan 0.000 0.493 105 P HA 0.289 nan 4.420 nan 0.000 0.266 105 P C 1.096 178.332 177.300 -0.106 0.000 1.195 105 P CA 1.794 64.832 63.100 -0.103 0.000 0.768 105 P CB 0.779 32.428 31.700 -0.084 0.000 0.838 106 G N 1.288 110.001 108.800 -0.144 0.000 2.279 106 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.223 106 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.223 106 G C 0.351 175.171 174.900 -0.133 0.000 1.015 106 G CA 0.238 45.260 45.100 -0.130 0.000 0.621 106 G HN 0.788 nan 8.290 nan 0.000 0.506 107 S N 0.266 115.895 115.700 -0.119 0.000 2.652 107 S HA 0.728 5.198 4.470 -0.000 0.000 0.270 107 S C 1.539 176.072 174.600 -0.110 0.000 1.243 107 S CA -0.160 57.987 58.200 -0.088 0.000 0.999 107 S CB 1.745 64.917 63.200 -0.047 0.000 0.973 107 S HN 0.350 nan 8.310 nan 0.000 0.544 108 I N 0.933 121.484 120.570 -0.031 0.000 2.142 108 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 108 I C 2.907 179.077 176.117 0.088 0.000 1.078 108 I CA 1.381 62.726 61.300 0.074 0.000 1.343 108 I CB -0.339 37.763 38.000 0.170 0.000 1.046 108 I HN 0.682 nan 8.210 nan 0.000 0.405 109 R N 0.588 121.127 120.500 0.065 0.000 2.115 109 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 109 R C 2.414 178.708 176.300 -0.010 0.000 1.111 109 R CA 1.262 57.397 56.100 0.059 0.000 0.976 109 R CB -0.663 29.663 30.300 0.045 0.000 0.870 109 R HN 0.467 nan 8.270 nan 0.000 0.445 110 G N 1.141 109.904 108.800 -0.061 0.000 2.422 110 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 110 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 110 G C 0.867 175.660 174.900 -0.178 0.000 1.146 110 G CA 0.868 45.910 45.100 -0.097 0.000 0.769 110 G HN 0.208 nan 8.290 nan 0.000 0.547 111 D N -0.334 119.859 120.400 -0.346 0.000 2.249 111 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 111 D C 1.310 177.236 176.300 -0.623 0.000 0.962 111 D CA 0.534 54.161 54.000 -0.623 0.000 0.860 111 D CB 0.035 40.170 40.800 -1.109 0.000 0.955 111 D HN 0.412 nan 8.370 nan 0.000 0.505 112 F N -0.286 119.659 119.950 -0.009 0.000 2.767 112 F HA 0.370 4.897 4.527 0.000 0.000 0.323 112 F C 1.267 177.065 175.800 -0.004 0.000 1.091 112 F CA -0.490 57.507 58.000 -0.004 0.000 1.192 112 F CB 0.652 39.653 39.000 0.002 0.000 1.056 112 F HN -0.229 nan 8.300 nan 0.000 0.571 113 G N -0.053 108.826 108.800 0.132 0.000 2.537 113 G HA2 0.538 4.498 3.960 -0.000 0.000 0.308 113 G HA3 0.538 4.498 3.960 -0.000 0.000 0.308 113 G C 0.026 174.942 174.900 0.028 0.000 1.237 113 G CA -0.086 45.061 45.100 0.079 0.000 0.968 113 G HN 0.018 nan 8.290 nan 0.000 0.481 114 V N -3.379 116.541 119.914 0.009 0.000 3.426 114 V HA 0.358 4.478 4.120 -0.000 0.000 0.271 114 V C -0.200 175.877 176.094 -0.028 0.000 1.530 114 V CA 0.351 62.645 62.300 -0.010 0.000 1.021 114 V CB 0.822 32.640 31.823 -0.008 0.000 0.824 114 V HN 0.512 nan 8.190 nan 0.000 0.432 115 D N 0.095 120.472 120.400 -0.040 0.000 2.498 115 D HA 0.449 5.089 4.640 -0.000 0.000 0.247 115 D C 0.952 177.203 176.300 -0.083 0.000 1.070 115 D CA -0.169 53.791 54.000 -0.067 0.000 0.842 115 D CB 2.889 43.638 40.800 -0.086 0.000 1.361 115 D HN -0.107 nan 8.370 nan 0.000 0.484 116 V N 3.282 123.137 119.914 -0.099 0.000 2.407 116 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 116 V C 2.214 178.213 176.094 -0.158 0.000 1.055 116 V CA 2.254 64.477 62.300 -0.128 0.000 1.049 116 V CB -0.322 31.403 31.823 -0.163 0.000 0.662 116 V HN 0.759 nan 8.190 nan 0.000 0.455 117 G N -0.538 108.158 108.800 -0.173 0.000 2.744 117 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.211 117 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.211 117 G C 0.958 175.690 174.900 -0.280 0.000 1.143 117 G CA -0.076 44.897 45.100 -0.212 0.000 0.788 117 G HN 0.346 nan 8.290 nan 0.000 0.534 118 R N 0.931 121.307 120.500 -0.206 0.000 2.738 118 R HA 0.115 4.455 4.340 -0.000 0.000 0.280 118 R C -0.137 176.135 176.300 -0.047 0.000 1.456 118 R CA -0.359 55.628 56.100 -0.188 0.000 1.612 118 R CB 0.156 30.333 30.300 -0.205 0.000 1.286 118 R HN 0.378 nan 8.270 nan 0.000 0.660 119 N N 0.818 119.515 118.700 -0.005 0.000 2.327 119 N HA 0.074 4.814 4.740 -0.000 0.000 0.231 119 N C 0.915 176.476 175.510 0.085 0.000 1.130 119 N CA -0.333 52.737 53.050 0.033 0.000 0.845 119 N CB -0.162 38.332 38.487 0.011 0.000 1.073 119 N HN 0.463 nan 8.380 nan 0.000 0.496 120 I N -1.996 118.637 120.570 0.105 0.000 4.270 120 I HA -0.376 3.794 4.170 -0.000 0.000 0.084 120 I C 0.246 176.430 176.117 0.112 0.000 0.554 120 I CA 1.669 63.038 61.300 0.115 0.000 1.128 120 I CB -0.822 37.249 38.000 0.119 0.000 1.004 120 I HN 0.393 nan 8.210 nan 0.000 0.177 121 I N -0.270 120.370 120.570 0.115 0.000 2.994 121 I HA 0.701 4.871 4.170 -0.000 0.000 0.306 121 I C -0.235 175.953 176.117 0.119 0.000 1.195 121 I CA -0.251 61.106 61.300 0.095 0.000 1.001 121 I CB 2.260 40.322 38.000 0.103 0.000 1.244 121 I HN 0.023 nan 8.210 nan 0.000 0.437 122 G N 2.994 111.853 108.800 0.098 0.000 2.591 122 G HA2 0.745 4.705 3.960 -0.000 0.000 0.306 122 G HA3 0.745 4.705 3.960 -0.000 0.000 0.306 122 G C -1.257 173.702 174.900 0.099 0.000 1.334 122 G CA -0.681 44.527 45.100 0.180 0.000 0.981 122 G HN 0.934 nan 8.290 nan 0.000 0.491 123 G N -0.161 108.728 108.800 0.148 0.000 2.659 123 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 123 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 123 G C -0.244 174.752 174.900 0.161 0.000 1.369 123 G CA -0.427 44.727 45.100 0.090 0.000 0.937 123 G HN 0.761 nan 8.290 nan 0.000 0.485 124 S N 0.112 115.908 115.700 0.160 0.000 2.558 124 S HA 0.140 4.610 4.470 -0.000 0.000 0.288 124 S C 0.856 175.518 174.600 0.102 0.000 1.318 124 S CA 0.430 58.721 58.200 0.152 0.000 1.056 124 S CB 1.156 64.440 63.200 0.139 0.000 0.853 124 S HN 0.787 nan 8.310 nan 0.000 0.505 125 D N -0.404 120.054 120.400 0.097 0.000 2.349 125 D HA 0.115 4.755 4.640 -0.000 0.000 0.214 125 D C 0.412 176.748 176.300 0.059 0.000 1.063 125 D CA -0.065 53.984 54.000 0.082 0.000 0.847 125 D CB 0.033 40.890 40.800 0.095 0.000 0.933 125 D HN 0.414 nan 8.370 nan 0.000 0.513 126 S N -2.085 113.646 115.700 0.051 0.000 2.587 126 S HA 0.294 4.764 4.470 -0.000 0.000 0.269 126 S C 0.501 175.121 174.600 0.034 0.000 1.154 126 S CA -0.540 57.683 58.200 0.038 0.000 0.824 126 S CB 1.263 64.484 63.200 0.034 0.000 1.118 126 S HN -0.198 nan 8.310 nan 0.000 0.462 127 V N 1.518 121.447 119.914 0.026 0.000 2.407 127 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 127 V C 2.636 178.744 176.094 0.024 0.000 1.055 127 V CA 2.381 64.695 62.300 0.022 0.000 1.049 127 V CB -1.065 30.769 31.823 0.018 0.000 0.662 127 V HN 0.930 nan 8.190 nan 0.000 0.455 128 E N -0.082 120.130 120.200 0.021 0.000 2.031 128 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 128 E C 2.444 179.055 176.600 0.019 0.000 0.994 128 E CA 1.674 58.084 56.400 0.017 0.000 0.800 128 E CB -0.198 29.509 29.700 0.012 0.000 0.752 128 E HN 0.534 nan 8.360 nan 0.000 0.447 129 S N 0.617 116.331 115.700 0.024 0.000 2.368 129 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 129 S C 2.076 176.705 174.600 0.048 0.000 1.030 129 S CA 0.925 59.140 58.200 0.025 0.000 0.999 129 S CB -0.182 63.037 63.200 0.031 0.000 0.844 129 S HN 0.375 nan 8.310 nan 0.000 0.459 130 A N 2.890 125.747 122.820 0.062 0.000 1.883 130 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 130 A C 1.945 179.573 177.584 0.074 0.000 1.186 130 A CA 1.725 53.815 52.037 0.088 0.000 0.624 130 A CB -0.824 18.215 19.000 0.065 0.000 0.822 130 A HN 0.447 nan 8.150 nan 0.000 0.444 131 N N -0.417 118.311 118.700 0.046 0.000 2.104 131 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 131 N C 1.854 177.387 175.510 0.038 0.000 1.024 131 N CA 1.677 54.750 53.050 0.038 0.000 0.853 131 N CB -0.512 37.989 38.487 0.024 0.000 1.008 131 N HN 0.693 nan 8.380 nan 0.000 0.424 132 R N 1.305 121.821 120.500 0.027 0.000 2.066 132 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 132 R C 1.734 178.047 176.300 0.021 0.000 1.131 132 R CA 1.406 57.515 56.100 0.015 0.000 0.955 132 R CB -0.027 30.272 30.300 -0.001 0.000 0.851 132 R HN 0.275 nan 8.270 nan 0.000 0.432 133 E N 0.301 120.517 120.200 0.026 0.000 2.072 133 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 133 E C 2.070 178.636 176.600 -0.058 0.000 0.985 133 E CA 1.529 57.921 56.400 -0.014 0.000 0.801 133 E CB -0.118 29.571 29.700 -0.017 0.000 0.750 133 E HN 0.382 nan 8.360 nan 0.000 0.452 134 I N 1.270 121.881 120.570 0.067 0.000 2.163 134 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 134 I C 2.511 178.749 176.117 0.202 0.000 1.085 134 I CA 1.180 62.600 61.300 0.201 0.000 1.347 134 I CB -0.295 37.801 38.000 0.161 0.000 1.044 134 I HN 0.096 nan 8.210 nan 0.000 0.408 135 A N 0.456 123.341 122.820 0.109 0.000 1.933 135 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 135 A C 2.335 179.949 177.584 0.050 0.000 1.175 135 A CA 1.403 53.488 52.037 0.080 0.000 0.628 135 A CB -0.782 18.241 19.000 0.039 0.000 0.814 135 A HN 0.398 nan 8.150 nan 0.000 0.444 136 L N -2.662 118.574 121.223 0.020 0.000 2.027 136 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 136 L C 2.469 179.234 176.870 -0.174 0.000 1.074 136 L CA 1.381 56.164 54.840 -0.096 0.000 0.745 136 L CB -0.337 41.633 42.059 -0.147 0.000 0.898 136 L HN 0.658 nan 8.230 nan 0.000 0.433 137 W N -1.652 119.502 121.300 -0.242 0.000 2.812 137 W HA 0.098 4.758 4.660 -0.000 0.000 0.263 137 W C 0.227 176.497 176.519 -0.414 0.000 1.284 137 W CA -0.338 56.806 57.345 -0.335 0.000 1.430 137 W CB 0.103 29.303 29.460 -0.434 0.000 1.088 137 W HN -0.178 nan 8.180 nan 0.000 0.623 138 F N 0.850 120.901 119.950 0.167 0.000 2.529 138 F HA 0.368 4.895 4.527 -0.000 0.000 0.320 138 F C 0.436 176.267 175.800 0.051 0.000 1.118 138 F CA -1.592 56.475 58.000 0.112 0.000 0.915 138 F CB 1.245 40.315 39.000 0.117 0.000 1.161 138 F HN -0.523 nan 8.300 nan 0.000 0.445 139 K N 3.846 124.376 120.400 0.217 0.000 2.202 139 K HA 0.208 4.527 4.320 -0.000 0.000 0.264 139 K C -1.840 174.839 176.600 0.133 0.000 1.010 139 K CA -1.330 55.031 56.287 0.124 0.000 0.940 139 K CB 0.597 33.144 32.500 0.079 0.000 0.983 139 K HN 0.238 nan 8.250 nan 0.000 0.475 140 P HA -0.244 nan 4.420 nan 0.000 0.216 140 P C 0.719 178.047 177.300 0.047 0.000 1.150 140 P CA 1.266 64.399 63.100 0.055 0.000 0.843 140 P CB 0.138 31.858 31.700 0.033 0.000 0.787 141 E N 0.281 120.512 120.200 0.051 0.000 2.478 141 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 141 E C 0.997 177.628 176.600 0.053 0.000 1.046 141 E CA 1.021 57.445 56.400 0.041 0.000 0.870 141 E CB -0.644 29.077 29.700 0.035 0.000 0.818 141 E HN 0.417 nan 8.360 nan 0.000 0.527 142 E N 0.603 120.860 120.200 0.094 0.000 2.472 142 E HA 0.208 4.558 4.350 -0.000 0.000 0.196 142 E C 0.181 176.796 176.600 0.026 0.000 1.033 142 E CA -0.108 56.369 56.400 0.128 0.000 0.886 142 E CB 0.414 30.303 29.700 0.316 0.000 0.944 142 E HN 0.214 nan 8.360 nan 0.000 0.492 143 L N 1.907 123.115 121.223 -0.025 0.000 2.295 143 L HA 0.363 4.702 4.340 -0.000 0.000 0.285 143 L C 0.043 176.867 176.870 -0.077 0.000 1.035 143 L CA -0.769 53.999 54.840 -0.120 0.000 0.806 143 L CB 1.358 43.344 42.059 -0.122 0.000 1.214 143 L HN -0.041 nan 8.230 nan 0.000 0.426 144 L N 1.941 123.107 121.223 -0.096 0.000 2.483 144 L HA 0.089 4.429 4.340 -0.000 0.000 0.275 144 L C 1.352 178.194 176.870 -0.047 0.000 1.220 144 L CA 0.222 55.026 54.840 -0.060 0.000 0.833 144 L CB 0.866 42.888 42.059 -0.063 0.000 1.102 144 L HN 0.828 nan 8.230 nan 0.000 0.490 145 T N -3.356 111.180 114.554 -0.029 0.000 2.964 145 T HA 0.128 4.478 4.350 -0.000 0.000 0.249 145 T C 0.479 175.169 174.700 -0.017 0.000 1.000 145 T CA -0.339 61.748 62.100 -0.022 0.000 0.992 145 T CB 0.310 69.170 68.868 -0.014 0.000 1.087 145 T HN 0.372 nan 8.240 nan 0.000 0.489 146 E N 2.321 122.512 120.200 -0.014 0.000 2.001 146 E HA 0.476 4.826 4.350 -0.000 0.000 0.279 146 E C -1.115 175.482 176.600 -0.005 0.000 1.045 146 E CA -0.265 56.130 56.400 -0.008 0.000 0.833 146 E CB 1.617 31.315 29.700 -0.004 0.000 1.077 146 E HN 0.225 nan 8.360 nan 0.000 0.397 147 V N 4.116 124.029 119.914 -0.003 0.000 2.380 147 V HA 0.130 4.250 4.120 -0.000 0.000 0.272 147 V C -0.353 175.748 176.094 0.012 0.000 1.011 147 V CA -1.056 61.249 62.300 0.008 0.000 0.826 147 V CB 0.875 32.703 31.823 0.008 0.000 1.040 147 V HN 0.326 nan 8.190 nan 0.000 0.441 148 K N 5.786 126.199 120.400 0.021 0.000 2.378 148 K HA 0.356 4.676 4.320 -0.000 0.000 0.288 148 K C -1.942 174.687 176.600 0.049 0.000 1.057 148 K CA -1.528 54.774 56.287 0.025 0.000 0.971 148 K CB 0.182 32.698 32.500 0.026 0.000 0.975 148 K HN 0.415 nan 8.250 nan 0.000 0.475 149 P HA -0.018 nan 4.420 nan 0.000 0.268 149 P C -0.475 176.924 177.300 0.165 0.000 1.205 149 P CA -0.333 62.831 63.100 0.107 0.000 0.771 149 P CB 0.605 32.302 31.700 -0.004 0.000 0.858 150 N N 4.203 123.043 118.700 0.235 0.000 2.452 150 N HA 0.018 4.758 4.740 -0.000 0.000 0.266 150 N C -1.160 174.433 175.510 0.137 0.000 1.209 150 N CA -1.600 51.535 53.050 0.141 0.000 0.929 150 N CB 0.641 39.179 38.487 0.085 0.000 1.063 150 N HN 0.288 nan 8.380 nan 0.000 0.472 151 P HA -0.086 nan 4.420 nan 0.000 0.222 151 P C 0.355 177.675 177.300 0.034 0.000 1.147 151 P CA 0.962 64.103 63.100 0.068 0.000 0.790 151 P CB 0.525 32.251 31.700 0.044 0.000 0.780 152 N N -0.492 118.211 118.700 0.006 0.000 2.416 152 N HA 0.039 4.779 4.740 -0.000 0.000 0.177 152 N C 1.785 177.241 175.510 -0.091 0.000 1.036 152 N CA 0.655 53.685 53.050 -0.033 0.000 0.901 152 N CB -0.262 38.204 38.487 -0.035 0.000 0.976 152 N HN 0.273 nan 8.380 nan 0.000 0.444 153 L N -1.159 119.980 121.223 -0.141 0.000 2.470 153 L HA 0.164 4.503 4.340 -0.000 0.000 0.219 153 L C -0.424 176.109 176.870 -0.561 0.000 1.071 153 L CA 0.306 54.918 54.840 -0.380 0.000 0.850 153 L CB 0.260 42.011 42.059 -0.514 0.000 1.040 153 L HN -0.023 nan 8.230 nan 0.000 0.475 154 Y N -0.161 120.134 120.300 -0.007 0.000 2.376 154 Y HA 0.334 4.883 4.550 -0.000 0.000 0.340 154 Y C 0.323 176.225 175.900 0.002 0.000 0.965 154 Y CA -1.342 56.759 58.100 0.001 0.000 1.078 154 Y CB 1.253 39.721 38.460 0.013 0.000 1.193 154 Y HN -0.097 nan 8.280 nan 0.000 0.452 155 E N 0.000 120.296 120.200 0.161 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.455 56.400 0.092 0.000 0.976 155 E CB 0.000 29.741 29.700 0.069 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440