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 3dut_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGKALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.926 176.094 -0.280 0.000 1.182 1 V CA 0.000 62.119 62.300 -0.302 0.000 1.235 1 V CB 0.000 31.723 31.823 -0.166 0.000 1.184 2 H N 6.512 125.558 119.070 -0.040 0.000 3.195 2 H HA 0.284 4.840 4.556 -0.000 0.000 0.241 2 H C -0.130 175.173 175.328 -0.042 0.000 1.823 2 H CA 0.068 56.094 56.048 -0.037 0.000 1.466 2 H CB 0.052 29.797 29.762 -0.028 0.000 1.819 2 H HN 0.282 nan 8.280 nan 0.000 0.575 3 L N 1.072 122.302 121.223 0.011 0.000 2.375 3 L HA 0.107 4.447 4.340 0.000 0.000 0.271 3 L C 1.324 178.191 176.870 -0.005 0.000 1.107 3 L CA 0.090 54.921 54.840 -0.015 0.000 0.806 3 L CB 1.136 43.155 42.059 -0.067 0.000 1.146 3 L HN 0.257 nan 8.230 nan 0.000 0.447 4 T N 3.315 117.862 114.554 -0.012 0.000 2.860 4 T HA 0.107 4.457 4.350 0.000 0.000 0.299 4 T C -1.597 173.087 174.700 -0.025 0.000 1.045 4 T CA -0.851 61.241 62.100 -0.013 0.000 1.071 4 T CB 1.075 69.934 68.868 -0.015 0.000 0.985 4 T HN 0.442 nan 8.240 nan 0.000 0.537 5 P HA -0.095 nan 4.420 nan 0.000 0.215 5 P C 1.014 178.296 177.300 -0.031 0.000 1.153 5 P CA 1.186 64.269 63.100 -0.028 0.000 0.853 5 P CB 0.130 31.817 31.700 -0.022 0.000 0.788 6 E N -0.436 119.748 120.200 -0.026 0.000 2.208 6 E HA -0.126 4.224 4.350 0.000 0.000 0.193 6 E C 1.853 178.434 176.600 -0.032 0.000 0.988 6 E CA 0.790 57.176 56.400 -0.025 0.000 0.828 6 E CB -0.765 28.924 29.700 -0.019 0.000 0.763 6 E HN 0.364 nan 8.360 nan 0.000 0.478 7 E N 1.379 121.556 120.200 -0.039 0.000 2.051 7 E HA -0.163 4.187 4.350 0.000 0.000 0.192 7 E C 1.840 178.390 176.600 -0.083 0.000 0.991 7 E CA 1.031 57.398 56.400 -0.055 0.000 0.799 7 E CB -0.024 29.644 29.700 -0.053 0.000 0.748 7 E HN 0.199 nan 8.360 nan 0.000 0.449 8 K N 0.410 120.761 120.400 -0.081 0.000 2.063 8 K HA -0.121 4.199 4.320 0.000 0.000 0.208 8 K C 2.404 178.958 176.600 -0.076 0.000 1.048 8 K CA 1.349 57.576 56.287 -0.100 0.000 0.928 8 K CB -0.131 32.317 32.500 -0.086 0.000 0.713 8 K HN -0.071 nan 8.250 nan 0.000 0.442 9 S N 0.803 116.475 115.700 -0.047 0.000 2.359 9 S HA -0.206 4.264 4.470 0.000 0.000 0.224 9 S C 2.144 176.740 174.600 -0.007 0.000 1.035 9 S CA 1.396 59.583 58.200 -0.023 0.000 1.018 9 S CB -0.338 62.852 63.200 -0.017 0.000 0.876 9 S HN 0.474 nan 8.310 nan 0.000 0.448 10 A N 0.962 123.774 122.820 -0.012 0.000 1.908 10 A HA -0.084 4.236 4.320 0.000 0.000 0.218 10 A C 2.340 179.964 177.584 0.067 0.000 1.181 10 A CA 1.715 53.764 52.037 0.019 0.000 0.627 10 A CB -0.915 18.090 19.000 0.008 0.000 0.818 10 A HN 0.359 nan 8.150 nan 0.000 0.445 11 V N -0.537 119.357 119.914 -0.035 0.000 2.307 11 V HA -0.219 3.902 4.120 0.000 0.000 0.245 11 V C 2.749 178.926 176.094 0.139 0.000 1.045 11 V CA 2.483 64.706 62.300 -0.128 0.000 1.024 11 V CB -1.309 30.239 31.823 -0.459 0.000 0.651 11 V HN 0.600 nan 8.190 nan 0.000 0.449 12 T N 0.414 115.007 114.554 0.065 0.000 2.708 12 T HA -0.159 4.191 4.350 0.000 0.000 0.266 12 T C 2.100 176.912 174.700 0.187 0.000 1.037 12 T CA 1.670 63.851 62.100 0.134 0.000 1.146 12 T CB -0.515 68.382 68.868 0.048 0.000 0.865 12 T HN 0.560 nan 8.240 nan 0.000 0.435 13 A N 1.338 124.227 122.820 0.116 0.000 1.873 13 A HA -0.110 4.210 4.320 0.000 0.000 0.218 13 A C 2.283 179.929 177.584 0.104 0.000 1.193 13 A CA 1.757 53.848 52.037 0.089 0.000 0.629 13 A CB -1.047 17.980 19.000 0.044 0.000 0.826 13 A HN 0.424 nan 8.150 nan 0.000 0.447 14 L N -1.446 119.852 121.223 0.125 0.000 2.083 14 L HA -0.140 4.200 4.340 0.000 0.000 0.209 14 L C 2.323 179.315 176.870 0.202 0.000 1.083 14 L CA 1.803 56.646 54.840 0.004 0.000 0.752 14 L CB -0.379 41.712 42.059 0.054 0.000 0.899 14 L HN 0.701 nan 8.230 nan 0.000 0.433 15 W N 0.181 121.606 121.300 0.208 0.000 2.425 15 W HA -0.086 4.575 4.660 0.000 0.000 0.277 15 W C 1.923 178.554 176.519 0.188 0.000 1.231 15 W CA 1.025 58.527 57.345 0.261 0.000 1.248 15 W CB -0.285 29.342 29.460 0.279 0.000 1.117 15 W HN 0.382 nan 8.180 nan 0.000 0.568 16 G N 0.917 109.852 108.800 0.225 0.000 2.516 16 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 16 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 16 G C 1.389 176.327 174.900 0.063 0.000 1.107 16 G CA 0.721 45.890 45.100 0.115 0.000 0.747 16 G HN 0.303 nan 8.290 nan 0.000 0.567 17 K N -0.282 120.184 120.400 0.110 0.000 2.358 17 K HA 0.251 4.571 4.320 0.000 0.000 0.197 17 K C -0.177 176.463 176.600 0.067 0.000 1.025 17 K CA -0.238 56.151 56.287 0.170 0.000 1.104 17 K CB 1.380 34.114 32.500 0.390 0.000 0.855 17 K HN 0.117 nan 8.250 nan 0.000 0.531 18 V N 2.740 122.564 119.914 -0.150 0.000 2.432 18 V HA 0.100 4.220 4.120 0.000 0.000 0.275 18 V C 0.017 175.881 176.094 -0.383 0.000 1.043 18 V CA -0.864 61.169 62.300 -0.445 0.000 0.925 18 V CB 1.009 32.270 31.823 -0.937 0.000 0.985 18 V HN 0.223 nan 8.190 nan 0.000 0.466 19 N N 3.693 122.202 118.700 -0.317 0.000 2.473 19 N HA 0.321 5.061 4.740 0.000 0.000 0.291 19 N C 0.456 175.816 175.510 -0.251 0.000 1.083 19 N CA -0.268 52.647 53.050 -0.226 0.000 0.951 19 N CB 2.151 40.558 38.487 -0.132 0.000 1.164 19 N HN 0.300 nan 8.380 nan 0.000 0.480 20 V N 2.291 122.105 119.914 -0.167 0.000 2.575 20 V HA -0.047 4.073 4.120 0.000 0.000 0.242 20 V C 1.066 177.115 176.094 -0.075 0.000 1.045 20 V CA 0.940 63.166 62.300 -0.122 0.000 1.065 20 V CB -0.324 31.487 31.823 -0.020 0.000 0.717 20 V HN 0.590 nan 8.190 nan 0.000 0.467 21 D N 0.703 121.070 120.400 -0.056 0.000 2.117 21 D HA -0.169 4.472 4.640 0.000 0.000 0.197 21 D C 2.125 178.388 176.300 -0.061 0.000 0.987 21 D CA 1.366 55.342 54.000 -0.041 0.000 0.829 21 D CB -0.238 40.542 40.800 -0.032 0.000 0.961 21 D HN 0.563 nan 8.370 nan 0.000 0.460 22 E N 0.924 121.073 120.200 -0.085 0.000 2.007 22 E HA -0.128 4.222 4.350 0.000 0.000 0.194 22 E C 2.402 178.921 176.600 -0.135 0.000 0.999 22 E CA 0.955 57.294 56.400 -0.101 0.000 0.811 22 E CB -0.706 28.927 29.700 -0.112 0.000 0.762 22 E HN 0.194 nan 8.360 nan 0.000 0.450 23 V N 1.643 121.434 119.914 -0.205 0.000 2.283 23 V HA -0.113 4.007 4.120 0.000 0.000 0.243 23 V C 2.599 178.613 176.094 -0.132 0.000 1.039 23 V CA 1.929 64.083 62.300 -0.244 0.000 1.016 23 V CB -1.225 30.354 31.823 -0.406 0.000 0.650 23 V HN 0.434 nan 8.190 nan 0.000 0.449 24 G N 0.413 109.165 108.800 -0.079 0.000 2.491 24 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 24 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 24 G C 1.659 176.538 174.900 -0.034 0.000 1.180 24 G CA 1.136 46.220 45.100 -0.026 0.000 0.774 24 G HN 0.595 nan 8.290 nan 0.000 0.562 25 G N 0.497 109.274 108.800 -0.039 0.000 2.442 25 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 25 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 25 G C 1.856 176.733 174.900 -0.039 0.000 1.141 25 G CA 1.271 46.352 45.100 -0.032 0.000 0.763 25 G HN 0.509 nan 8.290 nan 0.000 0.554 26 K N 0.467 120.833 120.400 -0.057 0.000 2.057 26 K HA 0.151 4.471 4.320 0.000 0.000 0.206 26 K C 2.962 179.532 176.600 -0.050 0.000 1.050 26 K CA 0.927 57.181 56.287 -0.054 0.000 0.935 26 K CB -0.188 32.272 32.500 -0.066 0.000 0.715 26 K HN 0.255 nan 8.250 nan 0.000 0.439 27 A N 1.327 124.113 122.820 -0.057 0.000 1.873 27 A HA -0.148 4.172 4.320 0.000 0.000 0.215 27 A C 2.107 179.680 177.584 -0.019 0.000 1.186 27 A CA 1.182 53.192 52.037 -0.046 0.000 0.616 27 A CB -0.583 18.380 19.000 -0.060 0.000 0.823 27 A HN 0.224 nan 8.150 nan 0.000 0.442 28 L N 0.218 121.436 121.223 -0.008 0.000 2.046 28 L HA -0.008 4.332 4.340 0.000 0.000 0.208 28 L C 2.398 179.261 176.870 -0.012 0.000 1.077 28 L CA 2.348 57.199 54.840 0.018 0.000 0.747 28 L CB -1.183 40.906 42.059 0.049 0.000 0.896 28 L HN 0.309 nan 8.230 nan 0.000 0.432 29 G N -0.862 107.923 108.800 -0.026 0.000 2.446 29 G HA2 -0.286 3.675 3.960 0.000 0.000 0.217 29 G HA3 -0.286 3.675 3.960 0.000 0.000 0.217 29 G C 1.798 176.668 174.900 -0.049 0.000 1.168 29 G CA 0.815 45.891 45.100 -0.040 0.000 0.771 29 G HN 0.386 nan 8.290 nan 0.000 0.551 30 R N -0.671 119.799 120.500 -0.050 0.000 2.115 30 R HA 0.038 4.378 4.340 0.000 0.000 0.230 30 R C 2.465 178.722 176.300 -0.072 0.000 1.111 30 R CA 0.824 56.881 56.100 -0.072 0.000 0.976 30 R CB -0.430 29.825 30.300 -0.075 0.000 0.870 30 R HN 0.365 nan 8.270 nan 0.000 0.445 31 L N 0.746 121.961 121.223 -0.013 0.000 2.013 31 L HA -0.202 4.138 4.340 0.000 0.000 0.212 31 L C 1.724 178.581 176.870 -0.021 0.000 1.073 31 L CA 1.794 56.663 54.840 0.048 0.000 0.753 31 L CB -0.359 41.747 42.059 0.079 0.000 0.890 31 L HN 0.084 nan 8.230 nan 0.000 0.432 32 L N -1.587 119.615 121.223 -0.036 0.000 2.217 32 L HA -0.098 4.242 4.340 0.000 0.000 0.211 32 L C 2.306 179.119 176.870 -0.095 0.000 1.107 32 L CA 1.048 55.861 54.840 -0.045 0.000 0.783 32 L CB -0.712 41.319 42.059 -0.048 0.000 0.919 32 L HN 0.104 nan 8.230 nan 0.000 0.442 33 V N -1.833 118.011 119.914 -0.116 0.000 2.407 33 V HA -0.141 3.979 4.120 0.000 0.000 0.245 33 V C 2.206 178.155 176.094 -0.242 0.000 1.041 33 V CA 1.160 63.376 62.300 -0.141 0.000 1.040 33 V CB -0.083 31.669 31.823 -0.119 0.000 0.671 33 V HN 0.199 nan 8.190 nan 0.000 0.455 34 V N -1.622 118.071 119.914 -0.368 0.000 2.719 34 V HA -0.044 4.076 4.120 0.000 0.000 0.252 34 V C 0.662 176.192 176.094 -0.940 0.000 1.065 34 V CA 1.096 63.010 62.300 -0.645 0.000 1.086 34 V CB -0.526 30.789 31.823 -0.846 0.000 0.700 34 V HN 0.597 nan 8.190 nan 0.000 0.467 35 Y N 0.107 120.124 120.300 -0.472 0.000 2.658 35 Y HA 0.404 4.954 4.550 -0.000 0.000 0.362 35 Y C -1.903 173.364 175.900 -1.056 0.000 1.017 35 Y CA -3.148 54.280 58.100 -1.120 0.000 1.134 35 Y CB 0.450 38.308 38.460 -1.002 0.000 1.144 35 Y HN 0.152 nan 8.280 nan 0.000 0.655 36 P HA -0.138 nan 4.420 nan 0.000 0.228 36 P C 1.009 178.303 177.300 -0.009 0.000 1.151 36 P CA 1.149 64.155 63.100 -0.157 0.000 0.770 36 P CB -0.119 31.576 31.700 -0.008 0.000 0.786 37 W N 0.600 121.979 121.300 0.131 0.000 2.525 37 W HA -0.033 4.628 4.660 0.002 0.000 0.259 37 W C 1.517 178.113 176.519 0.127 0.000 1.253 37 W CA 1.299 58.698 57.345 0.090 0.000 1.262 37 W CB -2.411 27.087 29.460 0.063 0.000 1.122 37 W HN -0.059 nan 8.180 nan 0.000 0.607 38 T N -1.790 112.805 114.554 0.070 0.000 3.113 38 T HA -0.105 4.245 4.350 0.000 0.000 0.263 38 T C 1.474 176.465 174.700 0.485 0.000 1.143 38 T CA 1.233 63.512 62.100 0.299 0.000 1.090 38 T CB -0.368 68.602 68.868 0.169 0.000 0.922 38 T HN 0.463 nan 8.240 nan 0.000 0.521 39 Q N 0.829 120.834 119.800 0.342 0.000 2.378 39 Q HA 0.027 4.367 4.340 0.000 0.000 0.205 39 Q C 2.526 178.616 176.000 0.150 0.000 0.954 39 Q CA 0.529 56.617 55.803 0.475 0.000 0.901 39 Q CB -0.157 28.717 28.738 0.228 0.000 0.981 39 Q HN 0.751 nan 8.270 nan 0.000 0.483 40 R N 0.144 120.616 120.500 -0.048 0.000 2.204 40 R HA -0.180 4.160 4.340 0.000 0.000 0.253 40 R C 0.848 176.767 176.300 -0.634 0.000 1.172 40 R CA 1.580 57.477 56.100 -0.339 0.000 0.994 40 R CB -0.639 29.392 30.300 -0.449 0.000 0.874 40 R HN 0.176 nan 8.270 nan 0.000 0.462 41 F N -0.263 119.306 119.950 -0.635 0.000 2.773 41 F HA 0.246 4.773 4.527 -0.001 0.000 0.304 41 F C 0.538 175.547 175.800 -1.318 0.000 1.129 41 F CA 0.174 57.577 58.000 -0.995 0.000 1.378 41 F CB 0.232 38.520 39.000 -1.187 0.000 1.095 41 F HN -0.079 nan 8.300 nan 0.000 0.565 42 F N -1.367 118.459 119.950 -0.208 0.000 2.825 42 F HA 0.186 4.713 4.527 -0.000 0.000 0.322 42 F C 1.468 177.090 175.800 -0.296 0.000 1.127 42 F CA -0.386 57.312 58.000 -0.503 0.000 1.164 42 F CB 0.105 38.754 39.000 -0.586 0.000 1.101 42 F HN -0.242 nan 8.300 nan 0.000 0.529 43 E N 0.740 120.909 120.200 -0.052 0.000 2.197 43 E HA -0.264 4.086 4.350 0.000 0.000 0.205 43 E C 2.178 178.824 176.600 0.077 0.000 1.029 43 E CA 1.960 58.365 56.400 0.008 0.000 0.828 43 E CB -0.579 29.107 29.700 -0.023 0.000 0.737 43 E HN 0.460 nan 8.360 nan 0.000 0.464 44 S N -0.166 115.592 115.700 0.097 0.000 2.447 44 S HA -0.036 4.434 4.470 0.000 0.000 0.233 44 S C 1.891 176.721 174.600 0.383 0.000 1.006 44 S CA 0.458 58.792 58.200 0.224 0.000 0.957 44 S CB -0.695 62.647 63.200 0.238 0.000 0.773 44 S HN 0.289 nan 8.310 nan 0.000 0.507 45 F N 2.372 122.390 119.950 0.113 0.000 2.748 45 F HA 0.208 4.735 4.527 0.001 0.000 0.299 45 F C 2.297 178.126 175.800 0.049 0.000 1.154 45 F CA -0.232 57.814 58.000 0.076 0.000 1.446 45 F CB -0.488 38.553 39.000 0.067 0.000 1.112 45 F HN 0.511 nan 8.300 nan 0.000 0.584 46 G N 1.571 110.503 108.800 0.221 0.000 2.601 46 G HA2 -0.405 3.555 3.960 0.000 0.000 0.306 46 G HA3 -0.405 3.555 3.960 0.000 0.000 0.306 46 G C -0.166 174.802 174.900 0.112 0.000 1.172 46 G CA 0.316 45.493 45.100 0.128 0.000 0.966 46 G HN 0.402 nan 8.290 nan 0.000 0.542 47 D N 2.104 122.555 120.400 0.085 0.000 2.338 47 D HA 0.386 5.026 4.640 0.000 0.000 0.255 47 D C 0.770 177.119 176.300 0.081 0.000 1.237 47 D CA -0.078 53.962 54.000 0.067 0.000 0.883 47 D CB 0.513 41.336 40.800 0.039 0.000 1.087 47 D HN 0.572 nan 8.370 nan 0.000 0.485 48 L N 2.549 123.821 121.223 0.082 0.000 3.431 48 L HA 0.045 4.385 4.340 0.000 0.000 0.316 48 L C 1.561 178.458 176.870 0.046 0.000 1.305 48 L CA -0.229 54.655 54.840 0.073 0.000 0.995 48 L CB 0.347 42.467 42.059 0.102 0.000 1.411 48 L HN 0.350 nan 8.230 nan 0.000 0.610 49 S N -1.668 114.055 115.700 0.037 0.000 2.461 49 S HA 0.015 4.485 4.470 0.000 0.000 0.228 49 S C 1.008 175.616 174.600 0.014 0.000 1.005 49 S CA 0.678 58.894 58.200 0.027 0.000 0.942 49 S CB -0.295 62.920 63.200 0.025 0.000 0.776 49 S HN 0.502 nan 8.310 nan 0.000 0.514 50 T N -3.035 111.524 114.554 0.008 0.000 2.865 50 T HA 0.564 4.914 4.350 0.000 0.000 0.294 50 T C -2.795 171.899 174.700 -0.011 0.000 1.119 50 T CA -1.815 60.283 62.100 -0.003 0.000 1.007 50 T CB 1.441 70.306 68.868 -0.005 0.000 1.225 50 T HN -0.261 nan 8.240 nan 0.000 0.515 51 P HA -0.048 nan 4.420 nan 0.000 0.215 51 P C 0.975 178.260 177.300 -0.026 0.000 1.157 51 P CA 1.147 64.228 63.100 -0.031 0.000 0.868 51 P CB -0.061 31.615 31.700 -0.040 0.000 0.788 52 D N -0.663 119.725 120.400 -0.021 0.000 2.123 52 D HA -0.152 4.488 4.640 0.000 0.000 0.196 52 D C 2.012 178.303 176.300 -0.015 0.000 0.992 52 D CA 1.649 55.638 54.000 -0.018 0.000 0.833 52 D CB -0.923 39.867 40.800 -0.015 0.000 0.954 52 D HN 0.046 nan 8.370 nan 0.000 0.455 53 A N 0.630 123.444 122.820 -0.009 0.000 1.892 53 A HA -0.198 4.122 4.320 0.000 0.000 0.218 53 A C 2.562 180.144 177.584 -0.003 0.000 1.188 53 A CA 1.800 53.835 52.037 -0.003 0.000 0.631 53 A CB -0.836 18.169 19.000 0.008 0.000 0.822 53 A HN 0.177 nan 8.150 nan 0.000 0.447 54 V N -0.197 119.714 119.914 -0.004 0.000 2.307 54 V HA -0.243 3.877 4.120 0.000 0.000 0.245 54 V C 2.626 178.708 176.094 -0.019 0.000 1.045 54 V CA 1.881 64.178 62.300 -0.005 0.000 1.024 54 V CB -0.674 31.140 31.823 -0.016 0.000 0.651 54 V HN 0.502 nan 8.190 nan 0.000 0.449 55 M N 0.603 120.188 119.600 -0.026 0.000 2.296 55 M HA -0.008 4.472 4.480 0.000 0.000 0.265 55 M C 2.083 178.364 176.300 -0.031 0.000 1.064 55 M CA 1.799 57.082 55.300 -0.030 0.000 1.109 55 M CB -1.491 31.091 32.600 -0.029 0.000 1.396 55 M HN 0.449 nan 8.290 nan 0.000 0.430 56 G N -0.137 108.646 108.800 -0.028 0.000 2.939 56 G HA2 -0.070 3.890 3.960 0.000 0.000 0.210 56 G HA3 -0.070 3.890 3.960 0.000 0.000 0.210 56 G C 0.638 175.512 174.900 -0.042 0.000 1.160 56 G CA -0.270 44.811 45.100 -0.032 0.000 0.770 56 G HN 0.372 nan 8.290 nan 0.000 0.543 57 N N 1.294 119.966 118.700 -0.047 0.000 2.440 57 N HA 0.088 4.828 4.740 0.000 0.000 0.265 57 N C -1.641 173.801 175.510 -0.113 0.000 1.239 57 N CA -1.240 51.763 53.050 -0.078 0.000 0.909 57 N CB 1.963 40.404 38.487 -0.075 0.000 1.066 57 N HN -0.081 nan 8.380 nan 0.000 0.474 58 P HA -0.022 nan 4.420 nan 0.000 0.223 58 P C 0.796 178.000 177.300 -0.160 0.000 1.151 58 P CA 1.118 64.152 63.100 -0.111 0.000 0.787 58 P CB 0.446 32.090 31.700 -0.093 0.000 0.788 59 K N -0.508 119.714 120.400 -0.297 0.000 2.001 59 K HA -0.068 4.252 4.320 0.000 0.000 0.208 59 K C 1.925 178.294 176.600 -0.384 0.000 1.048 59 K CA 1.186 57.157 56.287 -0.527 0.000 0.932 59 K CB -0.907 30.866 32.500 -1.210 0.000 0.715 59 K HN -0.085 nan 8.250 nan 0.000 0.437 60 V N 1.925 121.663 119.914 -0.292 0.000 2.332 60 V HA -0.311 3.809 4.120 0.000 0.000 0.248 60 V C 1.998 178.099 176.094 0.012 0.000 1.055 60 V CA 1.824 64.115 62.300 -0.016 0.000 1.038 60 V CB -0.412 31.400 31.823 -0.017 0.000 0.651 60 V HN 0.307 nan 8.190 nan 0.000 0.450 61 K N 0.303 120.680 120.400 -0.038 0.000 2.026 61 K HA -0.107 4.213 4.320 0.000 0.000 0.208 61 K C 2.326 178.929 176.600 0.005 0.000 1.048 61 K CA 1.523 57.798 56.287 -0.021 0.000 0.929 61 K CB -0.487 31.990 32.500 -0.039 0.000 0.713 61 K HN 0.463 nan 8.250 nan 0.000 0.439 62 A N 0.812 123.634 122.820 0.003 0.000 1.933 62 A HA -0.216 4.104 4.320 0.000 0.000 0.218 62 A C 1.940 179.587 177.584 0.104 0.000 1.175 62 A CA 1.763 53.822 52.037 0.036 0.000 0.628 62 A CB -0.670 18.343 19.000 0.022 0.000 0.814 62 A HN 0.360 nan 8.150 nan 0.000 0.444 63 H N -0.466 118.633 119.070 0.048 0.000 2.395 63 H HA 0.062 4.618 4.556 -0.000 0.000 0.299 63 H C 2.181 177.573 175.328 0.107 0.000 1.070 63 H CA 1.469 57.587 56.048 0.118 0.000 1.356 63 H CB -0.531 29.359 29.762 0.213 0.000 1.401 63 H HN 0.333 nan 8.280 nan 0.000 0.524 64 G N 0.717 109.535 108.800 0.029 0.000 2.476 64 G HA2 -0.378 3.582 3.960 0.000 0.000 0.218 64 G HA3 -0.378 3.582 3.960 0.000 0.000 0.218 64 G C 1.726 176.613 174.900 -0.022 0.000 1.164 64 G CA 1.008 46.097 45.100 -0.017 0.000 0.768 64 G HN 0.455 nan 8.290 nan 0.000 0.560 65 K N 0.435 120.835 120.400 -0.000 0.000 2.009 65 K HA -0.140 4.180 4.320 0.000 0.000 0.210 65 K C 2.472 179.089 176.600 0.029 0.000 1.049 65 K CA 1.734 58.033 56.287 0.021 0.000 0.929 65 K CB -0.256 32.257 32.500 0.022 0.000 0.714 65 K HN 0.275 nan 8.250 nan 0.000 0.440 66 K N 0.176 120.575 120.400 -0.002 0.000 2.032 66 K HA -0.132 4.188 4.320 0.000 0.000 0.209 66 K C 1.980 178.578 176.600 -0.004 0.000 1.048 66 K CA 1.580 57.870 56.287 0.005 0.000 0.927 66 K CB -0.005 32.503 32.500 0.012 0.000 0.712 66 K HN 0.026 nan 8.250 nan 0.000 0.441 67 V N 1.526 121.374 119.914 -0.109 0.000 2.295 67 V HA -0.244 3.876 4.120 0.000 0.000 0.246 67 V C 2.203 178.365 176.094 0.115 0.000 1.049 67 V CA 1.598 63.876 62.300 -0.036 0.000 1.024 67 V CB -0.322 31.414 31.823 -0.144 0.000 0.648 67 V HN 0.337 nan 8.190 nan 0.000 0.447 68 L N 0.213 121.513 121.223 0.129 0.000 2.291 68 L HA -0.013 4.327 4.340 0.000 0.000 0.214 68 L C 2.568 179.662 176.870 0.373 0.000 1.120 68 L CA 1.273 56.285 54.840 0.287 0.000 0.799 68 L CB -1.082 41.146 42.059 0.281 0.000 0.925 68 L HN 0.483 nan 8.230 nan 0.000 0.446 69 G N 0.018 108.960 108.800 0.237 0.000 2.418 69 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 69 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 69 G C 1.799 176.816 174.900 0.197 0.000 1.158 69 G CA 0.813 46.037 45.100 0.207 0.000 0.771 69 G HN 0.443 nan 8.290 nan 0.000 0.545 70 A N 0.446 123.384 122.820 0.196 0.000 1.877 70 A HA 0.063 4.383 4.320 0.000 0.000 0.216 70 A C 2.193 179.959 177.584 0.305 0.000 1.186 70 A CA 1.563 53.714 52.037 0.191 0.000 0.620 70 A CB -0.610 18.548 19.000 0.263 0.000 0.822 70 A HN 0.437 nan 8.150 nan 0.000 0.443 71 F N 0.629 120.708 119.950 0.215 0.000 2.161 71 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 71 F C 2.602 178.406 175.800 0.008 0.000 1.089 71 F CA 1.745 59.835 58.000 0.150 0.000 1.282 71 F CB -0.204 38.816 39.000 0.035 0.000 1.010 71 F HN 0.212 nan 8.300 nan 0.000 0.485 72 S N -0.253 115.538 115.700 0.152 0.000 2.368 72 S HA -0.249 4.221 4.470 0.000 0.000 0.225 72 S C 1.726 176.290 174.600 -0.060 0.000 1.030 72 S CA 1.713 59.936 58.200 0.037 0.000 0.999 72 S CB -0.560 62.861 63.200 0.368 0.000 0.844 72 S HN 0.639 nan 8.310 nan 0.000 0.459 73 D N -0.022 120.386 120.400 0.014 0.000 2.178 73 D HA -0.013 4.627 4.640 0.000 0.000 0.202 73 D C 1.921 178.243 176.300 0.037 0.000 0.974 73 D CA 1.194 55.205 54.000 0.018 0.000 0.841 73 D CB -0.533 40.267 40.800 -0.001 0.000 0.953 73 D HN 0.422 nan 8.370 nan 0.000 0.478 74 G N 0.201 108.964 108.800 -0.062 0.000 2.448 74 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 74 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 74 G C 1.569 176.373 174.900 -0.160 0.000 1.127 74 G CA 0.374 45.463 45.100 -0.018 0.000 0.766 74 G HN 0.333 nan 8.290 nan 0.000 0.552 75 L N 0.441 121.461 121.223 -0.337 0.000 2.191 75 L HA -0.032 4.308 4.340 0.000 0.000 0.212 75 L C 3.129 179.843 176.870 -0.261 0.000 1.103 75 L CA 0.818 55.444 54.840 -0.355 0.000 0.769 75 L CB -0.324 41.474 42.059 -0.435 0.000 0.908 75 L HN 0.302 nan 8.230 nan 0.000 0.438 76 A N -1.587 121.065 122.820 -0.280 0.000 2.206 76 A HA -0.079 4.242 4.320 0.000 0.000 0.211 76 A C 1.163 178.304 177.584 -0.738 0.000 1.158 76 A CA 0.668 52.415 52.037 -0.483 0.000 0.761 76 A CB -0.359 18.306 19.000 -0.559 0.000 0.801 76 A HN 0.474 nan 8.150 nan 0.000 0.473 77 H N -1.047 117.944 119.070 -0.132 0.000 2.651 77 H HA 0.272 4.828 4.556 -0.000 0.000 0.241 77 H C 0.698 175.958 175.328 -0.112 0.000 1.225 77 H CA -0.308 55.671 56.048 -0.114 0.000 0.942 77 H CB 0.024 29.710 29.762 -0.126 0.000 1.996 77 H HN 0.315 nan 8.280 nan 0.000 0.600 78 L N 0.225 121.396 121.223 -0.086 0.000 2.362 78 L HA -0.139 4.201 4.340 0.000 0.000 0.219 78 L C 0.863 177.679 176.870 -0.089 0.000 1.134 78 L CA 1.517 56.294 54.840 -0.105 0.000 0.807 78 L CB -0.019 41.954 42.059 -0.144 0.000 0.927 78 L HN 0.265 nan 8.230 nan 0.000 0.447 79 D N -2.083 118.278 120.400 -0.065 0.000 2.350 79 D HA -0.070 4.570 4.640 0.000 0.000 0.213 79 D C 0.929 177.201 176.300 -0.047 0.000 1.031 79 D CA 0.261 54.223 54.000 -0.064 0.000 0.861 79 D CB 0.010 40.782 40.800 -0.047 0.000 0.926 79 D HN 0.189 nan 8.370 nan 0.000 0.520 80 N N 0.706 119.398 118.700 -0.013 0.000 2.696 80 N HA 0.190 4.930 4.740 0.000 0.000 0.308 80 N C 0.511 176.024 175.510 0.004 0.000 1.915 80 N CA -0.053 52.993 53.050 -0.007 0.000 0.906 80 N CB 0.389 38.885 38.487 0.014 0.000 1.284 80 N HN -0.001 nan 8.380 nan 0.000 0.488 81 L N 0.329 121.551 121.223 -0.002 0.000 2.023 81 L HA -0.057 4.283 4.340 0.000 0.000 0.205 81 L C 2.279 179.205 176.870 0.093 0.000 1.073 81 L CA 1.067 55.955 54.840 0.080 0.000 0.745 81 L CB -0.246 41.822 42.059 0.016 0.000 0.900 81 L HN 0.266 nan 8.230 nan 0.000 0.435 82 K N 0.338 120.724 120.400 -0.023 0.000 2.032 82 K HA -0.155 4.165 4.320 0.000 0.000 0.209 82 K C 2.112 178.736 176.600 0.041 0.000 1.048 82 K CA 1.468 57.730 56.287 -0.042 0.000 0.927 82 K CB -0.642 31.683 32.500 -0.292 0.000 0.712 82 K HN 0.396 nan 8.250 nan 0.000 0.441 83 G N 0.578 109.376 108.800 -0.004 0.000 2.586 83 G HA2 -0.368 3.592 3.960 0.000 0.000 0.218 83 G HA3 -0.368 3.592 3.960 0.000 0.000 0.218 83 G C 1.548 176.404 174.900 -0.072 0.000 1.216 83 G CA 1.881 46.967 45.100 -0.023 0.000 0.786 83 G HN 0.463 nan 8.290 nan 0.000 0.583 84 T N -1.577 112.885 114.554 -0.153 0.000 3.025 84 T HA 0.043 4.393 4.350 0.000 0.000 0.270 84 T C 1.658 176.084 174.700 -0.456 0.000 1.126 84 T CA 1.056 62.931 62.100 -0.375 0.000 1.105 84 T CB -0.365 68.132 68.868 -0.618 0.000 0.884 84 T HN 0.181 nan 8.240 nan 0.000 0.522 85 F N -0.030 119.870 119.950 -0.083 0.000 2.682 85 F HA 0.617 5.145 4.527 0.001 0.000 0.308 85 F C 2.224 178.026 175.800 0.003 0.000 1.093 85 F CA -0.276 57.692 58.000 -0.054 0.000 1.244 85 F CB -0.025 38.925 39.000 -0.084 0.000 1.052 85 F HN 0.209 nan 8.300 nan 0.000 0.573 86 A N 0.347 123.245 122.820 0.130 0.000 1.858 86 A HA -0.237 4.083 4.320 0.000 0.000 0.216 86 A C 2.405 180.053 177.584 0.106 0.000 1.190 86 A CA 2.581 54.701 52.037 0.139 0.000 0.617 86 A CB -1.306 17.756 19.000 0.104 0.000 0.827 86 A HN 0.363 nan 8.150 nan 0.000 0.443 87 T N -2.057 112.530 114.554 0.056 0.000 2.915 87 T HA 0.010 4.360 4.350 0.000 0.000 0.269 87 T C 1.825 176.576 174.700 0.085 0.000 1.071 87 T CA 1.289 63.416 62.100 0.045 0.000 1.132 87 T CB -0.401 68.473 68.868 0.010 0.000 0.878 87 T HN 0.265 nan 8.240 nan 0.000 0.479 88 L N 0.895 122.192 121.223 0.123 0.000 2.093 88 L HA -0.029 4.311 4.340 0.000 0.000 0.208 88 L C 3.132 180.191 176.870 0.315 0.000 1.085 88 L CA 1.413 56.391 54.840 0.230 0.000 0.755 88 L CB -0.612 41.621 42.059 0.290 0.000 0.904 88 L HN 0.436 nan 8.230 nan 0.000 0.435 89 S N -0.141 115.706 115.700 0.246 0.000 2.368 89 S HA -0.220 4.250 4.470 0.000 0.000 0.225 89 S C 1.719 176.431 174.600 0.187 0.000 1.030 89 S CA 1.495 59.860 58.200 0.275 0.000 0.999 89 S CB -0.089 63.277 63.200 0.276 0.000 0.844 89 S HN 0.456 nan 8.310 nan 0.000 0.459 90 E N 0.409 120.675 120.200 0.110 0.000 2.085 90 E HA -0.162 4.188 4.350 0.000 0.000 0.194 90 E C 2.087 178.681 176.600 -0.010 0.000 0.994 90 E CA 1.339 57.755 56.400 0.027 0.000 0.801 90 E CB -0.328 29.388 29.700 0.026 0.000 0.743 90 E HN 0.449 nan 8.360 nan 0.000 0.453 91 L N 0.660 121.902 121.223 0.032 0.000 2.017 91 L HA -0.194 4.146 4.340 0.000 0.000 0.208 91 L C 1.985 178.795 176.870 -0.101 0.000 1.073 91 L CA 2.033 56.849 54.840 -0.041 0.000 0.745 91 L CB -0.440 41.590 42.059 -0.047 0.000 0.894 91 L HN 0.075 nan 8.230 nan 0.000 0.432 92 H N -2.083 116.993 119.070 0.009 0.000 2.421 92 H HA -0.168 4.388 4.556 0.000 0.000 0.298 92 H C 2.367 177.623 175.328 -0.119 0.000 1.087 92 H CA 1.763 57.856 56.048 0.076 0.000 1.330 92 H CB -0.451 29.535 29.762 0.373 0.000 1.388 92 H HN 0.567 nan 8.280 nan 0.000 0.526 93 C N 0.301 119.366 119.300 -0.390 0.000 2.543 93 C HA -0.085 4.375 4.460 0.000 0.000 0.281 93 C C 2.229 177.003 174.990 -0.360 0.000 1.276 93 C CA 1.001 59.553 59.018 -0.777 0.000 1.700 93 C CB -0.443 26.621 27.740 -1.127 0.000 2.093 93 C HN 0.543 nan 8.230 nan 0.000 0.488 94 D N 0.353 120.606 120.400 -0.245 0.000 2.149 94 D HA -0.042 4.598 4.640 0.000 0.000 0.201 94 D C 2.211 178.352 176.300 -0.265 0.000 0.972 94 D CA 1.127 55.041 54.000 -0.144 0.000 0.835 94 D CB -0.240 40.547 40.800 -0.022 0.000 0.966 94 D HN 0.510 nan 8.370 nan 0.000 0.476 95 K N -0.168 120.024 120.400 -0.348 0.000 2.306 95 K HA 0.242 4.562 4.320 0.000 0.000 0.200 95 K C 2.186 178.426 176.600 -0.599 0.000 1.083 95 K CA 0.099 56.161 56.287 -0.375 0.000 0.959 95 K CB 0.111 32.509 32.500 -0.169 0.000 0.994 95 K HN 0.158 nan 8.250 nan 0.000 0.492 96 L N 0.582 121.535 121.223 -0.450 0.000 2.375 96 L HA 0.099 4.439 4.340 0.000 0.000 0.215 96 L C -0.217 176.610 176.870 -0.073 0.000 1.108 96 L CA 0.162 54.868 54.840 -0.222 0.000 0.830 96 L CB -0.537 41.423 42.059 -0.164 0.000 0.959 96 L HN 0.319 nan 8.230 nan 0.000 0.457 97 H N -0.940 118.201 119.070 0.118 0.000 2.770 97 H HA -0.102 4.454 4.556 -0.000 0.000 0.309 97 H C -0.311 175.213 175.328 0.328 0.000 1.206 97 H CA 0.151 56.303 56.048 0.173 0.000 1.147 97 H CB -2.213 27.624 29.762 0.125 0.000 1.422 97 H HN 0.086 nan 8.280 nan 0.000 0.420 98 V N 1.441 121.561 119.914 0.345 0.000 2.383 98 V HA 0.048 4.168 4.120 0.000 0.000 0.275 98 V C 1.011 177.179 176.094 0.124 0.000 1.036 98 V CA -0.613 61.794 62.300 0.179 0.000 0.889 98 V CB 1.840 33.589 31.823 -0.123 0.000 0.985 98 V HN 0.279 nan 8.190 nan 0.000 0.459 99 D N 7.621 128.085 120.400 0.107 0.000 2.472 99 D HA 0.069 4.709 4.640 0.000 0.000 0.248 99 D C -1.501 174.524 176.300 -0.459 0.000 1.174 99 D CA -1.639 52.317 54.000 -0.074 0.000 0.883 99 D CB 1.770 42.576 40.800 0.011 0.000 1.149 99 D HN 0.235 nan 8.370 nan 0.000 0.488 100 P HA -0.157 nan 4.420 nan 0.000 0.222 100 P C 0.943 177.908 177.300 -0.559 0.000 1.142 100 P CA 0.817 63.373 63.100 -0.906 0.000 0.788 100 P CB 0.283 31.646 31.700 -0.561 0.000 0.767 101 E N 0.556 120.559 120.200 -0.327 0.000 2.160 101 E HA -0.213 4.138 4.350 0.000 0.000 0.195 101 E C 1.505 178.000 176.600 -0.174 0.000 0.991 101 E CA 1.635 57.930 56.400 -0.175 0.000 0.810 101 E CB -1.153 28.496 29.700 -0.086 0.000 0.742 101 E HN 0.273 nan 8.360 nan 0.000 0.466 102 N N -0.919 117.627 118.700 -0.256 0.000 2.205 102 N HA -0.150 4.590 4.740 0.000 0.000 0.186 102 N C 1.214 176.660 175.510 -0.107 0.000 1.015 102 N CA 1.398 54.340 53.050 -0.180 0.000 0.862 102 N CB -0.234 38.118 38.487 -0.225 0.000 0.986 102 N HN 0.155 nan 8.380 nan 0.000 0.429 103 F N 1.153 121.057 119.950 -0.077 0.000 2.146 103 F HA 0.004 4.532 4.527 0.000 0.000 0.298 103 F C 2.199 177.951 175.800 -0.079 0.000 1.096 103 F CA 0.777 58.719 58.000 -0.097 0.000 1.275 103 F CB -0.677 38.238 39.000 -0.142 0.000 1.008 103 F HN -0.023 nan 8.300 nan 0.000 0.480 104 R N 0.398 120.948 120.500 0.083 0.000 2.073 104 R HA -0.123 4.217 4.340 0.000 0.000 0.234 104 R C 2.272 178.563 176.300 -0.014 0.000 1.134 104 R CA 1.376 57.491 56.100 0.025 0.000 0.952 104 R CB -1.017 29.279 30.300 -0.008 0.000 0.850 104 R HN 0.330 nan 8.270 nan 0.000 0.433 105 L N 0.601 121.779 121.223 -0.074 0.000 2.046 105 L HA -0.193 4.147 4.340 0.000 0.000 0.208 105 L C 2.515 179.369 176.870 -0.027 0.000 1.077 105 L CA 0.701 55.444 54.840 -0.161 0.000 0.747 105 L CB -0.519 41.332 42.059 -0.347 0.000 0.896 105 L HN 0.152 nan 8.230 nan 0.000 0.432 106 L N 0.484 121.721 121.223 0.022 0.000 2.079 106 L HA -0.094 4.246 4.340 0.000 0.000 0.210 106 L C 2.342 179.223 176.870 0.017 0.000 1.081 106 L CA 2.117 56.984 54.840 0.045 0.000 0.752 106 L CB -1.157 40.946 42.059 0.073 0.000 0.896 106 L HN 0.145 nan 8.230 nan 0.000 0.433 107 G N -0.820 107.993 108.800 0.022 0.000 2.418 107 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 107 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 107 G C 1.452 176.377 174.900 0.041 0.000 1.158 107 G CA 0.810 45.921 45.100 0.018 0.000 0.771 107 G HN 0.453 nan 8.290 nan 0.000 0.545 108 N N 0.285 119.016 118.700 0.052 0.000 2.188 108 N HA -0.073 4.667 4.740 0.000 0.000 0.184 108 N C 2.349 177.906 175.510 0.078 0.000 1.018 108 N CA 0.937 54.033 53.050 0.077 0.000 0.858 108 N CB -0.406 38.130 38.487 0.081 0.000 0.989 108 N HN 0.194 nan 8.380 nan 0.000 0.426 109 V N 1.480 121.443 119.914 0.082 0.000 2.343 109 V HA -0.172 3.948 4.120 0.000 0.000 0.247 109 V C 2.375 178.463 176.094 -0.010 0.000 1.051 109 V CA 0.969 63.302 62.300 0.055 0.000 1.036 109 V CB -0.568 31.303 31.823 0.079 0.000 0.654 109 V HN 0.195 nan 8.190 nan 0.000 0.451 110 L N 0.201 121.406 121.223 -0.030 0.000 2.043 110 L HA -0.153 4.188 4.340 0.000 0.000 0.212 110 L C 2.370 179.182 176.870 -0.096 0.000 1.075 110 L CA 1.940 56.730 54.840 -0.082 0.000 0.752 110 L CB -0.646 41.328 42.059 -0.142 0.000 0.891 110 L HN 0.136 nan 8.230 nan 0.000 0.432 111 V N -1.152 118.746 119.914 -0.026 0.000 2.287 111 V HA -0.371 3.749 4.120 0.000 0.000 0.248 111 V C 2.667 178.674 176.094 -0.145 0.000 1.053 111 V CA 1.952 64.242 62.300 -0.018 0.000 1.027 111 V CB -0.893 31.035 31.823 0.175 0.000 0.646 111 V HN 0.656 nan 8.190 nan 0.000 0.447 112 C N -0.723 118.547 119.300 -0.051 0.000 2.413 112 C HA -0.124 4.336 4.460 0.000 0.000 0.277 112 C C 2.770 177.698 174.990 -0.104 0.000 1.265 112 C CA 0.952 59.937 59.018 -0.054 0.000 1.752 112 C CB -0.881 26.846 27.740 -0.022 0.000 1.998 112 C HN 0.449 nan 8.230 nan 0.000 0.489 113 V N 0.548 120.390 119.914 -0.120 0.000 2.427 113 V HA -0.169 3.951 4.120 0.000 0.000 0.248 113 V C 2.294 178.276 176.094 -0.188 0.000 1.051 113 V CA 1.645 63.884 62.300 -0.101 0.000 1.048 113 V CB -0.470 31.286 31.823 -0.111 0.000 0.666 113 V HN 0.558 nan 8.190 nan 0.000 0.456 114 L N -0.200 120.805 121.223 -0.363 0.000 2.056 114 L HA -0.116 4.225 4.340 0.000 0.000 0.207 114 L C 2.721 179.208 176.870 -0.638 0.000 1.078 114 L CA 1.452 55.973 54.840 -0.531 0.000 0.749 114 L CB -0.754 40.837 42.059 -0.779 0.000 0.901 114 L HN 0.362 nan 8.230 nan 0.000 0.433 115 A N -0.918 121.414 122.820 -0.814 0.000 1.877 115 A HA -0.291 4.029 4.320 0.000 0.000 0.216 115 A C 2.238 179.823 177.584 0.002 0.000 1.186 115 A CA 1.739 53.603 52.037 -0.289 0.000 0.620 115 A CB -1.031 17.973 19.000 0.007 0.000 0.822 115 A HN 0.509 nan 8.150 nan 0.000 0.443 116 H N -2.155 116.839 119.070 -0.125 0.000 2.387 116 H HA -0.226 4.330 4.556 0.000 0.000 0.299 116 H C 2.105 177.375 175.328 -0.096 0.000 1.090 116 H CA 2.019 58.019 56.048 -0.081 0.000 1.332 116 H CB -0.023 29.688 29.762 -0.086 0.000 1.386 116 H HN 0.774 nan 8.280 nan 0.000 0.516 117 H N -1.026 117.864 119.070 -0.300 0.000 2.403 117 H HA -0.018 4.538 4.556 0.000 0.000 0.298 117 H C 1.470 176.520 175.328 -0.464 0.000 1.059 117 H CA 1.519 57.269 56.048 -0.496 0.000 1.363 117 H CB 0.009 29.386 29.762 -0.642 0.000 1.410 117 H HN 0.245 nan 8.280 nan 0.000 0.528 118 F N -0.170 119.784 119.950 0.006 0.000 2.746 118 F HA 0.202 4.729 4.527 -0.000 0.000 0.297 118 F C 1.919 177.745 175.800 0.043 0.000 1.113 118 F CA 0.090 58.116 58.000 0.042 0.000 1.367 118 F CB 0.466 39.545 39.000 0.131 0.000 1.111 118 F HN 0.461 nan 8.300 nan 0.000 0.590 119 G N 2.114 111.025 108.800 0.185 0.000 2.596 119 G HA2 -0.482 3.478 3.960 0.000 0.000 0.295 119 G HA3 -0.482 3.478 3.960 0.000 0.000 0.295 119 G C 1.183 176.201 174.900 0.198 0.000 1.240 119 G CA 0.740 45.928 45.100 0.146 0.000 0.985 119 G HN 0.450 nan 8.290 nan 0.000 0.555 120 K N 0.585 121.065 120.400 0.133 0.000 2.160 120 K HA -0.119 4.202 4.320 0.000 0.000 0.206 120 K C 2.142 178.816 176.600 0.122 0.000 1.047 120 K CA 2.321 58.676 56.287 0.113 0.000 0.930 120 K CB -0.247 32.296 32.500 0.072 0.000 0.720 120 K HN 0.632 nan 8.250 nan 0.000 0.450 121 E N 0.220 120.509 120.200 0.148 0.000 2.267 121 E HA -0.171 4.179 4.350 0.000 0.000 0.197 121 E C -0.126 176.556 176.600 0.136 0.000 0.998 121 E CA 0.390 56.858 56.400 0.115 0.000 0.830 121 E CB -0.049 29.716 29.700 0.108 0.000 0.751 121 E HN 0.403 nan 8.360 nan 0.000 0.491 122 F N 2.675 122.671 119.950 0.078 0.000 2.659 122 F HA 0.094 4.620 4.527 -0.000 0.000 0.360 122 F C 0.137 175.977 175.800 0.067 0.000 1.218 122 F CA -0.235 57.810 58.000 0.076 0.000 1.317 122 F CB -0.532 38.551 39.000 0.138 0.000 1.697 122 F HN -0.161 nan 8.300 nan 0.000 0.637 123 T N 1.280 115.744 114.554 -0.151 0.000 2.766 123 T HA 0.202 4.553 4.350 0.000 0.000 0.295 123 T C -1.547 173.034 174.700 -0.199 0.000 1.024 123 T CA -1.440 60.593 62.100 -0.111 0.000 1.018 123 T CB 1.017 69.844 68.868 -0.068 0.000 1.002 123 T HN 0.140 nan 8.240 nan 0.000 0.532 124 P HA -0.018 nan 4.420 nan 0.000 0.216 124 P C -1.495 175.739 177.300 -0.111 0.000 1.153 124 P CA 1.217 64.260 63.100 -0.094 0.000 0.858 124 P CB -1.185 30.496 31.700 -0.033 0.000 0.789 125 P HA -0.075 nan 4.420 nan 0.000 0.217 125 P C 1.648 178.893 177.300 -0.091 0.000 1.151 125 P CA 0.935 63.993 63.100 -0.070 0.000 0.828 125 P CB -0.401 31.269 31.700 -0.049 0.000 0.788 126 V N 0.072 119.894 119.914 -0.153 0.000 2.358 126 V HA -0.259 3.861 4.120 0.000 0.000 0.246 126 V C 2.725 178.684 176.094 -0.224 0.000 1.047 126 V CA 1.867 64.073 62.300 -0.155 0.000 1.035 126 V CB -1.197 30.500 31.823 -0.211 0.000 0.658 126 V HN 0.191 nan 8.190 nan 0.000 0.452 127 Q N 0.104 119.576 119.800 -0.548 0.000 2.061 127 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 127 Q C 2.269 178.272 176.000 0.006 0.000 0.984 127 Q CA 2.156 57.717 55.803 -0.404 0.000 0.846 127 Q CB -0.302 28.246 28.738 -0.316 0.000 0.902 127 Q HN 0.611 nan 8.270 nan 0.000 0.421 128 A N 0.920 123.726 122.820 -0.023 0.000 1.908 128 A HA -0.180 4.140 4.320 0.000 0.000 0.218 128 A C 2.312 179.921 177.584 0.041 0.000 1.181 128 A CA 1.931 53.982 52.037 0.023 0.000 0.627 128 A CB -1.076 17.924 19.000 -0.000 0.000 0.818 128 A HN 0.598 nan 8.150 nan 0.000 0.445 129 A N -1.435 121.398 122.820 0.021 0.000 1.883 129 A HA -0.126 4.194 4.320 0.000 0.000 0.217 129 A C 2.095 179.666 177.584 -0.021 0.000 1.186 129 A CA 1.650 53.674 52.037 -0.021 0.000 0.624 129 A CB -0.913 18.047 19.000 -0.067 0.000 0.822 129 A HN 0.588 nan 8.150 nan 0.000 0.444 130 Y N 0.309 120.662 120.300 0.089 0.000 2.274 130 Y HA -0.221 4.329 4.550 -0.000 0.000 0.290 130 Y C 2.857 178.850 175.900 0.155 0.000 1.145 130 Y CA 1.730 59.939 58.100 0.180 0.000 1.203 130 Y CB -0.059 38.604 38.460 0.339 0.000 0.984 130 Y HN 0.348 nan 8.280 nan 0.000 0.533 131 Q N 0.390 120.343 119.800 0.256 0.000 2.119 131 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 131 Q C 1.998 178.064 176.000 0.109 0.000 0.972 131 Q CA 1.313 57.221 55.803 0.175 0.000 0.847 131 Q CB -0.265 28.552 28.738 0.132 0.000 0.903 131 Q HN 0.527 nan 8.270 nan 0.000 0.433 132 K N 0.078 120.518 120.400 0.067 0.000 2.097 132 K HA -0.074 4.246 4.320 0.000 0.000 0.206 132 K C 2.213 178.818 176.600 0.007 0.000 1.049 132 K CA 1.058 57.361 56.287 0.025 0.000 0.933 132 K CB -0.039 32.461 32.500 -0.001 0.000 0.717 132 K HN -0.021 nan 8.250 nan 0.000 0.442 133 V N 1.451 121.369 119.914 0.007 0.000 2.295 133 V HA -0.225 3.895 4.120 0.000 0.000 0.246 133 V C 2.391 178.540 176.094 0.093 0.000 1.049 133 V CA 1.951 64.242 62.300 -0.016 0.000 1.024 133 V CB -0.471 31.324 31.823 -0.046 0.000 0.648 133 V HN 0.247 nan 8.190 nan 0.000 0.447 134 V N -0.955 119.072 119.914 0.188 0.000 2.548 134 V HA -0.058 4.062 4.120 0.000 0.000 0.249 134 V C 2.437 178.578 176.094 0.078 0.000 1.055 134 V CA 1.705 64.118 62.300 0.188 0.000 1.065 134 V CB -1.229 30.690 31.823 0.160 0.000 0.681 134 V HN 0.370 nan 8.190 nan 0.000 0.462 135 A N 1.543 124.396 122.820 0.056 0.000 1.877 135 A HA 0.072 4.392 4.320 0.000 0.000 0.216 135 A C 2.404 179.977 177.584 -0.019 0.000 1.186 135 A CA 1.963 54.013 52.037 0.021 0.000 0.620 135 A CB -1.521 17.494 19.000 0.025 0.000 0.822 135 A HN 0.681 nan 8.150 nan 0.000 0.443 136 G N -0.510 108.266 108.800 -0.040 0.000 2.418 136 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 136 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 136 G C 1.521 176.337 174.900 -0.140 0.000 1.158 136 G CA 1.294 46.341 45.100 -0.089 0.000 0.771 136 G HN 0.314 nan 8.290 nan 0.000 0.545 137 V N 1.659 121.474 119.914 -0.165 0.000 2.261 137 V HA -0.149 3.971 4.120 0.000 0.000 0.246 137 V C 3.353 179.234 176.094 -0.355 0.000 1.047 137 V CA 2.109 64.197 62.300 -0.353 0.000 1.015 137 V CB -1.029 30.629 31.823 -0.274 0.000 0.642 137 V HN 0.481 nan 8.190 nan 0.000 0.446 138 A N 0.529 123.248 122.820 -0.168 0.000 1.883 138 A HA -0.266 4.054 4.320 0.000 0.000 0.217 138 A C 2.062 179.618 177.584 -0.047 0.000 1.186 138 A CA 2.246 54.240 52.037 -0.072 0.000 0.624 138 A CB -0.784 18.250 19.000 0.057 0.000 0.822 138 A HN 0.597 nan 8.150 nan 0.000 0.444 139 N N 0.387 119.057 118.700 -0.049 0.000 2.166 139 N HA -0.113 4.627 4.740 0.000 0.000 0.186 139 N C 1.837 177.336 175.510 -0.017 0.000 1.019 139 N CA 1.593 54.632 53.050 -0.019 0.000 0.856 139 N CB -0.602 37.867 38.487 -0.029 0.000 0.993 139 N HN 0.499 nan 8.380 nan 0.000 0.426 140 A N 0.924 123.686 122.820 -0.097 0.000 1.898 140 A HA -0.010 4.310 4.320 0.000 0.000 0.216 140 A C 2.331 179.912 177.584 -0.005 0.000 1.181 140 A CA 0.831 52.835 52.037 -0.055 0.000 0.620 140 A CB -0.687 18.259 19.000 -0.090 0.000 0.819 140 A HN 0.217 nan 8.150 nan 0.000 0.442 141 L N -0.926 120.166 121.223 -0.219 0.000 2.275 141 L HA -0.112 4.229 4.340 0.000 0.000 0.215 141 L C 2.764 179.722 176.870 0.146 0.000 1.119 141 L CA 0.806 55.505 54.840 -0.235 0.000 0.790 141 L CB -0.237 41.222 42.059 -1.000 0.000 0.919 141 L HN 0.437 nan 8.230 nan 0.000 0.443 142 A N -1.476 121.435 122.820 0.151 0.000 2.178 142 A HA -0.165 4.155 4.320 0.000 0.000 0.211 142 A C 1.965 179.713 177.584 0.274 0.000 1.157 142 A CA 0.610 52.712 52.037 0.108 0.000 0.780 142 A CB -0.569 18.428 19.000 -0.006 0.000 0.828 142 A HN 0.449 nan 8.150 nan 0.000 0.476 143 H N 0.659 119.830 119.070 0.168 0.000 2.421 143 H HA 0.033 4.589 4.556 -0.000 0.000 0.298 143 H C 1.193 176.641 175.328 0.200 0.000 1.087 143 H CA 1.737 57.871 56.048 0.144 0.000 1.330 143 H CB 0.179 29.997 29.762 0.094 0.000 1.388 143 H HN 0.198 nan 8.280 nan 0.000 0.526 144 K N 0.373 120.861 120.400 0.147 0.000 2.437 144 K HA 0.005 4.325 4.320 0.000 0.000 0.198 144 K C -0.486 176.239 176.600 0.209 0.000 1.024 144 K CA -0.174 56.148 56.287 0.059 0.000 1.148 144 K CB -0.099 32.444 32.500 0.072 0.000 0.860 144 K HN 0.375 nan 8.250 nan 0.000 0.515 145 Y N 1.409 121.770 120.300 0.102 0.000 2.480 145 Y HA -0.061 4.490 4.550 0.001 0.000 0.338 145 Y C 1.176 177.160 175.900 0.141 0.000 1.220 145 Y CA 0.234 58.401 58.100 0.112 0.000 1.430 145 Y CB 0.501 39.003 38.460 0.070 0.000 1.311 145 Y HN 0.307 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.138 119.070 0.113 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.087 56.048 0.064 0.000 1.023 146 H CB 0.000 29.771 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496