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 3opc_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXNSAALKS CLERENALVV EFLHALEAET EALXDRRAHE SLQAAVQRKE DATA SEQUENCE TLADDLAQLG AERDALLSGA GLASGPAGTD AAAAAHPELG PLWQALQANA DATA SEQUENCE AQAREHNQRN GTLIAVNLRH TQESLDALRQ A 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.509 175.510 -0.002 0.000 1.280 -1 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 -1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 3 S N 1.916 117.614 115.700 -0.002 0.000 2.382 3 S HA -0.069 4.400 4.470 -0.002 0.000 0.228 3 S C 1.842 176.441 174.600 -0.002 0.000 1.027 3 S CA 1.843 60.042 58.200 -0.002 0.000 0.991 3 S CB -0.005 63.194 63.200 -0.002 0.000 0.823 3 S HN 0.612 nan 8.310 nan 0.000 0.469 4 A N 1.312 124.132 122.820 -0.001 0.000 1.902 4 A HA 0.207 4.526 4.320 -0.002 0.000 0.217 4 A C 2.487 180.070 177.584 -0.001 0.000 1.181 4 A CA 1.852 53.889 52.037 -0.001 0.000 0.623 4 A CB -1.391 17.609 19.000 -0.000 0.000 0.818 4 A HN 0.801 nan 8.150 nan 0.000 0.443 5 A N -0.803 122.016 122.820 -0.002 0.000 1.930 5 A HA 0.026 4.345 4.320 -0.002 0.000 0.217 5 A C 2.111 179.693 177.584 -0.003 0.000 1.175 5 A CA 1.659 53.695 52.037 -0.002 0.000 0.627 5 A CB -0.503 18.496 19.000 -0.002 0.000 0.815 5 A HN 0.610 nan 8.150 nan 0.000 0.443 6 L N -0.023 121.198 121.223 -0.003 0.000 2.072 6 L HA -0.050 4.289 4.340 -0.002 0.000 0.205 6 L C 2.270 179.138 176.870 -0.004 0.000 1.079 6 L CA 2.470 57.307 54.840 -0.004 0.000 0.752 6 L CB -0.560 41.496 42.059 -0.005 0.000 0.906 6 L HN 0.461 nan 8.230 nan 0.000 0.436 7 K N -1.102 119.296 120.400 -0.003 0.000 2.032 7 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 7 K C 2.337 178.936 176.600 -0.002 0.000 1.048 7 K CA 1.804 58.089 56.287 -0.002 0.000 0.927 7 K CB -0.408 32.092 32.500 -0.001 0.000 0.712 7 K HN 0.403 nan 8.250 nan 0.000 0.441 8 S N 0.084 115.784 115.700 -0.001 0.000 2.359 8 S HA -0.219 4.250 4.470 -0.002 0.000 0.224 8 S C 2.263 176.862 174.600 -0.001 0.000 1.035 8 S CA 1.561 59.760 58.200 -0.000 0.000 1.018 8 S CB -0.728 62.472 63.200 -0.000 0.000 0.876 8 S HN 0.619 nan 8.310 nan 0.000 0.448 9 C N 0.991 120.289 119.300 -0.003 0.000 2.453 9 C HA 0.118 4.577 4.460 -0.002 0.000 0.277 9 C C 2.564 177.550 174.990 -0.007 0.000 1.262 9 C CA 0.891 59.906 59.018 -0.005 0.000 1.718 9 C CB -1.700 26.036 27.740 -0.007 0.000 2.031 9 C HN 0.700 nan 8.230 nan 0.000 0.480 10 L N 0.544 121.763 121.223 -0.007 0.000 2.083 10 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 10 L C 2.690 179.556 176.870 -0.007 0.000 1.083 10 L CA 1.881 56.715 54.840 -0.009 0.000 0.752 10 L CB -0.748 41.307 42.059 -0.008 0.000 0.899 10 L HN 0.477 nan 8.230 nan 0.000 0.433 11 E N -0.114 120.085 120.200 -0.003 0.000 2.051 11 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 11 E C 2.354 178.955 176.600 0.002 0.000 0.991 11 E CA 1.086 57.486 56.400 0.000 0.000 0.799 11 E CB -0.035 29.667 29.700 0.003 0.000 0.748 11 E HN 0.397 nan 8.360 nan 0.000 0.449 12 R N 0.724 121.225 120.500 0.001 0.000 2.092 12 R HA -0.121 4.218 4.340 -0.002 0.000 0.231 12 R C 2.218 178.518 176.300 -0.000 0.000 1.119 12 R CA 1.135 57.237 56.100 0.003 0.000 0.970 12 R CB -0.108 30.194 30.300 0.003 0.000 0.864 12 R HN 0.231 nan 8.270 nan 0.000 0.440 13 E N 0.411 120.607 120.200 -0.008 0.000 2.051 13 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 13 E C 1.819 178.410 176.600 -0.016 0.000 0.991 13 E CA 0.891 57.281 56.400 -0.017 0.000 0.799 13 E CB -0.147 29.538 29.700 -0.025 0.000 0.748 13 E HN 0.330 nan 8.360 nan 0.000 0.449 14 N N 0.373 119.066 118.700 -0.012 0.000 2.188 14 N HA -0.144 4.595 4.740 -0.002 0.000 0.184 14 N C 1.813 177.321 175.510 -0.003 0.000 1.018 14 N CA 1.013 54.056 53.050 -0.011 0.000 0.858 14 N CB 0.058 38.540 38.487 -0.009 0.000 0.989 14 N HN 0.075 nan 8.380 nan 0.000 0.426 15 A N 1.385 124.208 122.820 0.006 0.000 1.930 15 A HA -0.035 4.284 4.320 -0.002 0.000 0.217 15 A C 2.325 179.926 177.584 0.028 0.000 1.175 15 A CA 0.659 52.707 52.037 0.018 0.000 0.627 15 A CB -0.504 18.510 19.000 0.024 0.000 0.815 15 A HN 0.297 nan 8.150 nan 0.000 0.443 16 L N -0.601 120.637 121.223 0.025 0.000 2.056 16 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 16 L C 2.504 179.411 176.870 0.062 0.000 1.078 16 L CA 0.918 55.784 54.840 0.044 0.000 0.749 16 L CB -0.543 41.530 42.059 0.024 0.000 0.901 16 L HN 0.241 nan 8.230 nan 0.000 0.433 17 V N -0.556 119.368 119.914 0.017 0.000 2.343 17 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 17 V C 2.462 178.589 176.094 0.055 0.000 1.051 17 V CA 1.477 63.791 62.300 0.023 0.000 1.036 17 V CB -0.300 31.506 31.823 -0.029 0.000 0.654 17 V HN 0.201 nan 8.190 nan 0.000 0.451 18 V N -0.034 119.873 119.914 -0.012 0.000 2.343 18 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 18 V C 2.428 178.415 176.094 -0.178 0.000 1.051 18 V CA 2.103 64.331 62.300 -0.120 0.000 1.036 18 V CB -0.713 31.050 31.823 -0.100 0.000 0.654 18 V HN 0.628 nan 8.190 nan 0.000 0.451 19 E N -0.718 119.487 120.200 0.008 0.000 2.110 19 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 19 E C 2.049 178.705 176.600 0.093 0.000 0.988 19 E CA 1.411 57.870 56.400 0.099 0.000 0.804 19 E CB -0.226 29.549 29.700 0.125 0.000 0.745 19 E HN 0.637 nan 8.360 nan 0.000 0.458 20 F N 1.329 121.258 119.950 -0.035 0.000 2.186 20 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 20 F C 1.959 177.736 175.800 -0.038 0.000 1.090 20 F CA 1.022 59.008 58.000 -0.023 0.000 1.307 20 F CB 0.031 39.016 39.000 -0.024 0.000 1.019 20 F HN -0.090 nan 8.300 nan 0.000 0.489 21 L N -0.830 120.420 121.223 0.045 0.000 2.083 21 L HA -0.255 4.084 4.340 -0.002 0.000 0.209 21 L C 2.342 179.160 176.870 -0.086 0.000 1.083 21 L CA 1.641 56.448 54.840 -0.056 0.000 0.752 21 L CB -0.953 41.044 42.059 -0.104 0.000 0.899 21 L HN 0.205 nan 8.230 nan 0.000 0.433 22 H N -0.828 118.230 119.070 -0.020 0.000 2.353 22 H HA -0.120 4.435 4.556 -0.001 0.000 0.300 22 H C 2.331 177.609 175.328 -0.083 0.000 1.090 22 H CA 0.882 56.908 56.048 -0.037 0.000 1.327 22 H CB 0.009 29.761 29.762 -0.016 0.000 1.383 22 H HN 0.390 nan 8.280 nan 0.000 0.508 23 A N 0.899 123.704 122.820 -0.025 0.000 1.933 23 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 23 A C 2.306 179.773 177.584 -0.195 0.000 1.175 23 A CA 1.130 53.085 52.037 -0.137 0.000 0.628 23 A CB -0.685 18.171 19.000 -0.240 0.000 0.814 23 A HN 0.289 nan 8.150 nan 0.000 0.444 24 L N -0.932 120.132 121.223 -0.264 0.000 2.046 24 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 24 L C 2.581 179.401 176.870 -0.084 0.000 1.077 24 L CA 1.712 56.433 54.840 -0.198 0.000 0.747 24 L CB -0.508 41.449 42.059 -0.170 0.000 0.896 24 L HN 0.438 nan 8.230 nan 0.000 0.432 25 E N -0.082 120.095 120.200 -0.038 0.000 2.077 25 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 25 E C 2.298 178.889 176.600 -0.014 0.000 0.989 25 E CA 1.242 57.639 56.400 -0.004 0.000 0.800 25 E CB -0.178 29.546 29.700 0.040 0.000 0.746 25 E HN 0.495 nan 8.360 nan 0.000 0.452 26 A N 1.123 123.930 122.820 -0.021 0.000 1.902 26 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 26 A C 2.082 179.646 177.584 -0.034 0.000 1.181 26 A CA 1.768 53.789 52.037 -0.026 0.000 0.623 26 A CB -0.516 18.467 19.000 -0.029 0.000 0.818 26 A HN 0.313 nan 8.150 nan 0.000 0.443 27 E N -0.666 119.502 120.200 -0.053 0.000 2.051 27 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 27 E C 1.955 178.536 176.600 -0.031 0.000 0.991 27 E CA 1.757 58.128 56.400 -0.048 0.000 0.799 27 E CB -0.209 29.447 29.700 -0.072 0.000 0.748 27 E HN 0.548 nan 8.360 nan 0.000 0.449 28 T N 0.831 115.367 114.554 -0.029 0.000 2.708 28 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 28 T C 1.596 176.288 174.700 -0.013 0.000 1.037 28 T CA 1.541 63.630 62.100 -0.018 0.000 1.146 28 T CB -0.263 68.597 68.868 -0.014 0.000 0.865 28 T HN 0.287 nan 8.240 nan 0.000 0.435 29 E N 0.904 121.097 120.200 -0.012 0.000 2.085 29 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 29 E C 2.547 179.143 176.600 -0.007 0.000 0.994 29 E CA 1.072 57.468 56.400 -0.008 0.000 0.801 29 E CB -0.232 29.463 29.700 -0.008 0.000 0.743 29 E HN 0.487 nan 8.360 nan 0.000 0.453 30 A N 1.072 123.886 122.820 -0.009 0.000 1.902 30 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 30 A C 1.420 179.002 177.584 -0.003 0.000 1.181 30 A CA 0.762 52.796 52.037 -0.005 0.000 0.623 30 A CB -0.515 18.481 19.000 -0.007 0.000 0.818 30 A HN 0.065 nan 8.150 nan 0.000 0.443 34 R N 2.835 123.356 120.500 0.035 0.000 2.466 34 R HA 0.285 4.624 4.340 -0.002 0.000 0.279 34 R C 1.609 177.973 176.300 0.107 0.000 0.976 34 R CA -0.269 55.876 56.100 0.075 0.000 1.081 34 R CB 0.020 30.367 30.300 0.079 0.000 1.215 34 R HN 0.384 nan 8.270 nan 0.000 0.546 35 R N 0.720 121.257 120.500 0.063 0.000 2.083 35 R HA -0.093 4.246 4.340 -0.002 0.000 0.237 35 R C 2.075 178.402 176.300 0.045 0.000 1.137 35 R CA 1.937 58.065 56.100 0.046 0.000 0.951 35 R CB -0.286 30.030 30.300 0.027 0.000 0.851 35 R HN 0.173 nan 8.270 nan 0.000 0.434 36 A N 0.708 123.559 122.820 0.053 0.000 1.933 36 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 36 A C 2.054 179.673 177.584 0.059 0.000 1.175 36 A CA 1.573 53.638 52.037 0.046 0.000 0.628 36 A CB -0.850 18.179 19.000 0.047 0.000 0.814 36 A HN 0.488 nan 8.150 nan 0.000 0.444 37 H N -0.041 119.033 119.070 0.007 0.000 2.321 37 H HA -0.121 4.434 4.556 -0.001 0.000 0.300 37 H C 1.835 177.165 175.328 0.003 0.000 1.087 37 H CA 1.985 58.037 56.048 0.006 0.000 1.319 37 H CB -0.144 29.621 29.762 0.006 0.000 1.379 37 H HN 0.624 nan 8.280 nan 0.000 0.501 38 E N 0.199 120.337 120.200 -0.102 0.000 2.077 38 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 38 E C 2.582 179.104 176.600 -0.131 0.000 0.989 38 E CA 1.205 57.514 56.400 -0.151 0.000 0.800 38 E CB 0.074 29.769 29.700 -0.007 0.000 0.746 38 E HN 0.363 nan 8.360 nan 0.000 0.452 39 S N 0.882 116.539 115.700 -0.071 0.000 2.368 39 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 39 S C 1.861 176.418 174.600 -0.071 0.000 1.030 39 S CA 0.718 58.886 58.200 -0.054 0.000 0.999 39 S CB -0.226 62.960 63.200 -0.024 0.000 0.844 39 S HN 0.146 nan 8.310 nan 0.000 0.459 40 L N 2.153 123.325 121.223 -0.085 0.000 1.989 40 L HA -0.135 4.204 4.340 -0.002 0.000 0.211 40 L C 2.284 179.084 176.870 -0.117 0.000 1.071 40 L CA 1.873 56.662 54.840 -0.085 0.000 0.749 40 L CB -0.975 41.042 42.059 -0.070 0.000 0.890 40 L HN 0.163 nan 8.230 nan 0.000 0.431 41 Q N -0.180 119.499 119.800 -0.202 0.000 2.096 41 Q HA -0.162 4.177 4.340 -0.002 0.000 0.204 41 Q C 2.306 178.242 176.000 -0.107 0.000 0.982 41 Q CA 1.905 57.600 55.803 -0.179 0.000 0.850 41 Q CB -0.832 27.749 28.738 -0.261 0.000 0.901 41 Q HN 0.690 nan 8.270 nan 0.000 0.422 42 A N 0.915 123.678 122.820 -0.095 0.000 1.898 42 A HA -0.038 4.281 4.320 -0.002 0.000 0.216 42 A C 2.353 179.905 177.584 -0.052 0.000 1.181 42 A CA 1.854 53.854 52.037 -0.062 0.000 0.620 42 A CB -0.715 18.255 19.000 -0.051 0.000 0.819 42 A HN 0.361 nan 8.150 nan 0.000 0.442 43 A N -0.502 122.285 122.820 -0.055 0.000 1.883 43 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 43 A C 2.235 179.788 177.584 -0.051 0.000 1.186 43 A CA 1.967 53.973 52.037 -0.051 0.000 0.624 43 A CB -0.989 17.981 19.000 -0.051 0.000 0.822 43 A HN 0.411 nan 8.150 nan 0.000 0.444 44 V N -0.096 119.786 119.914 -0.053 0.000 2.427 44 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 44 V C 2.623 178.694 176.094 -0.038 0.000 1.051 44 V CA 2.178 64.451 62.300 -0.045 0.000 1.048 44 V CB -0.854 30.944 31.823 -0.043 0.000 0.666 44 V HN 0.643 nan 8.190 nan 0.000 0.456 45 Q N -0.512 119.265 119.800 -0.039 0.000 2.119 45 Q HA -0.226 4.113 4.340 -0.002 0.000 0.201 45 Q C 2.469 178.453 176.000 -0.027 0.000 0.972 45 Q CA 1.409 57.194 55.803 -0.030 0.000 0.847 45 Q CB -0.209 28.511 28.738 -0.030 0.000 0.903 45 Q HN 0.363 nan 8.270 nan 0.000 0.433 46 R N 1.478 121.960 120.500 -0.031 0.000 2.092 46 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 46 R C 1.707 177.990 176.300 -0.029 0.000 1.119 46 R CA 1.525 57.608 56.100 -0.028 0.000 0.970 46 R CB -0.027 30.256 30.300 -0.029 0.000 0.864 46 R HN 0.082 nan 8.270 nan 0.000 0.440 47 K N 0.036 120.415 120.400 -0.036 0.000 2.057 47 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 47 K C 2.024 178.608 176.600 -0.026 0.000 1.049 47 K CA 1.756 58.021 56.287 -0.037 0.000 0.931 47 K CB -0.172 32.300 32.500 -0.047 0.000 0.714 47 K HN 0.318 nan 8.250 nan 0.000 0.440 48 E N 0.175 120.361 120.200 -0.023 0.000 2.058 48 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 48 E C 1.677 178.270 176.600 -0.013 0.000 0.997 48 E CA 1.769 58.160 56.400 -0.016 0.000 0.801 48 E CB 0.118 29.809 29.700 -0.015 0.000 0.746 48 E HN 0.237 nan 8.360 nan 0.000 0.450 49 T N 1.379 115.925 114.554 -0.013 0.000 2.777 49 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 49 T C 1.939 176.633 174.700 -0.009 0.000 1.040 49 T CA 1.075 63.169 62.100 -0.010 0.000 1.141 49 T CB -0.192 68.670 68.868 -0.011 0.000 0.868 49 T HN 0.133 nan 8.240 nan 0.000 0.444 50 L N 0.849 122.065 121.223 -0.011 0.000 2.017 50 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 50 L C 3.119 179.985 176.870 -0.006 0.000 1.073 50 L CA 1.304 56.138 54.840 -0.009 0.000 0.745 50 L CB -0.781 41.270 42.059 -0.014 0.000 0.894 50 L HN 0.243 nan 8.230 nan 0.000 0.432 51 A N -0.009 122.805 122.820 -0.009 0.000 1.883 51 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 51 A C 1.949 179.533 177.584 -0.001 0.000 1.186 51 A CA 2.177 54.211 52.037 -0.005 0.000 0.624 51 A CB -0.625 18.370 19.000 -0.008 0.000 0.822 51 A HN 0.376 nan 8.150 nan 0.000 0.444 52 D N 0.193 120.592 120.400 -0.002 0.000 2.104 52 D HA -0.129 4.510 4.640 -0.002 0.000 0.194 52 D C 1.420 177.721 176.300 0.001 0.000 0.994 52 D CA 1.539 55.539 54.000 -0.000 0.000 0.830 52 D CB -0.455 40.344 40.800 -0.002 0.000 0.959 52 D HN 0.402 nan 8.370 nan 0.000 0.452 53 D N 0.030 120.430 120.400 0.000 0.000 2.144 53 D HA -0.110 4.529 4.640 -0.002 0.000 0.199 53 D C 2.142 178.445 176.300 0.006 0.000 0.984 53 D CA 0.244 54.245 54.000 0.002 0.000 0.834 53 D CB -0.321 40.480 40.800 0.001 0.000 0.955 53 D HN 0.131 nan 8.370 nan 0.000 0.465 54 L N 1.030 122.257 121.223 0.007 0.000 1.994 54 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 54 L C 2.127 179.006 176.870 0.016 0.000 1.071 54 L CA 1.869 56.717 54.840 0.014 0.000 0.745 54 L CB -0.887 41.181 42.059 0.015 0.000 0.892 54 L HN -0.016 nan 8.230 nan 0.000 0.431 55 A N -1.261 121.567 122.820 0.013 0.000 1.940 55 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 55 A C 2.212 179.802 177.584 0.011 0.000 1.176 55 A CA 1.892 53.937 52.037 0.014 0.000 0.631 55 A CB -0.570 18.436 19.000 0.010 0.000 0.814 55 A HN 0.690 nan 8.150 nan 0.000 0.446 56 Q N -1.448 118.356 119.800 0.007 0.000 2.172 56 Q HA -0.046 4.293 4.340 -0.002 0.000 0.200 56 Q C 1.868 177.870 176.000 0.004 0.000 0.964 56 Q CA 0.951 56.757 55.803 0.005 0.000 0.855 56 Q CB -0.180 28.559 28.738 0.002 0.000 0.918 56 Q HN 0.542 nan 8.270 nan 0.000 0.444 57 L N 0.422 121.649 121.223 0.007 0.000 2.362 57 L HA 0.014 4.353 4.340 -0.002 0.000 0.219 57 L C 1.916 178.790 176.870 0.007 0.000 1.134 57 L CA 1.455 56.299 54.840 0.006 0.000 0.807 57 L CB -0.752 41.313 42.059 0.010 0.000 0.927 57 L HN 0.127 nan 8.230 nan 0.000 0.447 58 G N -1.051 107.756 108.800 0.012 0.000 2.448 58 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 58 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 58 G C 1.608 176.508 174.900 -0.001 0.000 1.127 58 G CA 0.654 45.761 45.100 0.012 0.000 0.766 58 G HN 0.567 nan 8.290 nan 0.000 0.552 59 A N 0.604 123.423 122.820 -0.002 0.000 1.972 59 A HA -0.010 4.309 4.320 -0.002 0.000 0.219 59 A C 2.108 179.684 177.584 -0.013 0.000 1.169 59 A CA 1.943 53.977 52.037 -0.007 0.000 0.635 59 A CB -0.346 18.651 19.000 -0.005 0.000 0.810 59 A HN 0.493 nan 8.150 nan 0.000 0.446 60 E N -0.344 119.848 120.200 -0.013 0.000 2.047 60 E HA -0.228 4.121 4.350 -0.002 0.000 0.191 60 E C 2.242 178.823 176.600 -0.031 0.000 0.987 60 E CA 1.142 57.530 56.400 -0.020 0.000 0.799 60 E CB -0.139 29.551 29.700 -0.017 0.000 0.752 60 E HN 0.562 nan 8.360 nan 0.000 0.449 61 R N 0.577 121.057 120.500 -0.034 0.000 2.096 61 R HA -0.187 4.152 4.340 -0.002 0.000 0.240 61 R C 1.807 178.071 176.300 -0.059 0.000 1.139 61 R CA 2.309 58.375 56.100 -0.057 0.000 0.952 61 R CB -0.135 30.128 30.300 -0.060 0.000 0.854 61 R HN 0.198 nan 8.270 nan 0.000 0.436 62 D N -0.124 120.252 120.400 -0.040 0.000 2.144 62 D HA -0.084 4.555 4.640 -0.002 0.000 0.200 62 D C 1.722 178.002 176.300 -0.033 0.000 0.978 62 D CA 1.409 55.388 54.000 -0.036 0.000 0.833 62 D CB -0.277 40.510 40.800 -0.021 0.000 0.961 62 D HN 0.427 nan 8.370 nan 0.000 0.470 63 A N 0.566 123.368 122.820 -0.029 0.000 1.933 63 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 63 A C 2.346 179.909 177.584 -0.034 0.000 1.175 63 A CA 0.961 52.982 52.037 -0.027 0.000 0.628 63 A CB -0.677 18.310 19.000 -0.022 0.000 0.814 63 A HN 0.203 nan 8.150 nan 0.000 0.444 64 L N -0.896 120.301 121.223 -0.044 0.000 2.072 64 L HA -0.094 4.245 4.340 -0.002 0.000 0.205 64 L C 2.514 179.351 176.870 -0.055 0.000 1.079 64 L CA 0.829 55.637 54.840 -0.053 0.000 0.752 64 L CB -0.447 41.571 42.059 -0.068 0.000 0.906 64 L HN 0.343 nan 8.230 nan 0.000 0.436 65 L N -1.080 120.106 121.223 -0.062 0.000 2.083 65 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 65 L C 2.820 179.667 176.870 -0.038 0.000 1.083 65 L CA 1.326 56.131 54.840 -0.059 0.000 0.752 65 L CB -0.541 41.476 42.059 -0.071 0.000 0.899 65 L HN 0.257 nan 8.230 nan 0.000 0.433 66 S N 0.002 115.683 115.700 -0.033 0.000 2.383 66 S HA -0.114 4.355 4.470 -0.002 0.000 0.227 66 S C 2.015 176.603 174.600 -0.019 0.000 1.026 66 S CA 1.300 59.486 58.200 -0.023 0.000 0.981 66 S CB -0.355 62.833 63.200 -0.019 0.000 0.818 66 S HN 0.505 nan 8.310 nan 0.000 0.472 67 G N 0.452 109.239 108.800 -0.022 0.000 2.408 67 G HA2 0.053 4.012 3.960 -0.002 0.000 0.217 67 G HA3 0.053 4.012 3.960 -0.002 0.000 0.217 67 G C 1.407 176.298 174.900 -0.016 0.000 1.150 67 G CA 0.682 45.771 45.100 -0.019 0.000 0.776 67 G HN 0.683 nan 8.290 nan 0.000 0.542 68 A N -0.069 122.740 122.820 -0.018 0.000 2.259 68 A HA 0.465 4.784 4.320 -0.002 0.000 0.208 68 A C 1.910 179.491 177.584 -0.004 0.000 1.201 68 A CA 1.184 53.216 52.037 -0.008 0.000 0.824 68 A CB -0.629 18.368 19.000 -0.005 0.000 0.838 68 A HN 1.589 nan 8.150 nan 0.000 0.485 69 G N -1.017 107.777 108.800 -0.009 0.000 2.176 69 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.252 69 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.252 69 G C -0.040 174.854 174.900 -0.009 0.000 1.024 69 G CA 0.558 45.653 45.100 -0.008 0.000 0.755 69 G HN 0.472 nan 8.290 nan 0.000 0.507 70 L N -0.327 120.887 121.223 -0.014 0.000 2.334 70 L HA 0.819 5.158 4.340 -0.002 0.000 0.270 70 L C 1.167 178.024 176.870 -0.021 0.000 1.018 70 L CA -0.792 54.038 54.840 -0.018 0.000 0.811 70 L CB 1.501 43.544 42.059 -0.026 0.000 1.271 70 L HN 0.292 nan 8.230 nan 0.000 0.443 71 A N 0.933 123.743 122.820 -0.018 0.000 2.448 71 A HA 0.369 4.688 4.320 -0.002 0.000 0.239 71 A C 0.445 178.014 177.584 -0.025 0.000 1.080 71 A CA -0.073 51.955 52.037 -0.014 0.000 0.779 71 A CB 0.138 19.134 19.000 -0.005 0.000 1.026 71 A HN 0.784 nan 8.150 nan 0.000 0.499 72 S N 0.758 116.448 115.700 -0.017 0.000 2.661 72 S HA 0.664 5.133 4.470 -0.002 0.000 0.265 72 S C 0.945 175.535 174.600 -0.016 0.000 1.225 72 S CA 0.080 58.267 58.200 -0.022 0.000 0.986 72 S CB 0.178 63.371 63.200 -0.012 0.000 1.008 72 S HN 2.663 nan 8.310 nan 0.000 0.565 73 G N 1.042 109.834 108.800 -0.014 0.000 2.633 73 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.263 73 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.263 73 G C -1.860 173.054 174.900 0.022 0.000 1.310 73 G CA -0.074 45.037 45.100 0.019 0.000 0.914 73 G HN 0.628 nan 8.290 nan 0.000 0.569 74 P HA -0.046 nan 4.420 nan 0.000 0.216 74 P C 2.234 179.633 177.300 0.166 0.000 1.150 74 P CA 3.163 66.427 63.100 0.272 0.000 0.843 74 P CB -0.291 31.589 31.700 0.300 0.000 0.787 75 A N -0.024 122.849 122.820 0.087 0.000 1.845 75 A HA -0.090 4.229 4.320 -0.002 0.000 0.215 75 A C 2.557 180.143 177.584 0.003 0.000 1.195 75 A CA 2.179 54.249 52.037 0.055 0.000 0.616 75 A CB -1.918 17.105 19.000 0.038 0.000 0.832 75 A HN 0.271 nan 8.150 nan 0.000 0.443 76 G N -1.295 107.485 108.800 -0.034 0.000 2.442 76 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.219 76 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.219 76 G C 1.516 176.328 174.900 -0.146 0.000 1.141 76 G CA 1.703 46.761 45.100 -0.070 0.000 0.763 76 G HN 0.464 nan 8.290 nan 0.000 0.554 77 T N 0.789 115.183 114.554 -0.266 0.000 2.904 77 T HA -0.030 4.319 4.350 -0.002 0.000 0.267 77 T C 1.941 176.327 174.700 -0.523 0.000 1.059 77 T CA 1.197 62.950 62.100 -0.578 0.000 1.137 77 T CB -0.186 67.959 68.868 -1.205 0.000 0.879 77 T HN 0.139 nan 8.240 nan 0.000 0.467 78 D N 1.625 121.930 120.400 -0.158 0.000 2.104 78 D HA -0.039 4.600 4.640 -0.002 0.000 0.194 78 D C 2.393 178.704 176.300 0.020 0.000 0.994 78 D CA 1.354 55.410 54.000 0.093 0.000 0.830 78 D CB -0.492 40.420 40.800 0.186 0.000 0.959 78 D HN 0.392 nan 8.370 nan 0.000 0.452 79 A N 0.999 123.811 122.820 -0.013 0.000 1.877 79 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 79 A C 2.323 179.898 177.584 -0.015 0.000 1.186 79 A CA 2.472 54.502 52.037 -0.011 0.000 0.620 79 A CB -0.810 18.182 19.000 -0.014 0.000 0.822 79 A HN 0.245 nan 8.150 nan 0.000 0.443 80 A N -0.270 122.527 122.820 -0.038 0.000 1.902 80 A HA 0.164 4.483 4.320 -0.002 0.000 0.217 80 A C 2.480 180.110 177.584 0.078 0.000 1.181 80 A CA 2.089 54.150 52.037 0.039 0.000 0.623 80 A CB -0.945 18.029 19.000 -0.043 0.000 0.818 80 A HN 1.076 nan 8.150 nan 0.000 0.443 81 A N -0.300 122.510 122.820 -0.017 0.000 1.969 81 A HA 0.239 4.558 4.320 -0.002 0.000 0.218 81 A C 2.454 180.078 177.584 0.067 0.000 1.169 81 A CA 1.796 53.864 52.037 0.051 0.000 0.635 81 A CB -0.857 18.209 19.000 0.112 0.000 0.810 81 A HN 0.976 nan 8.150 nan 0.000 0.445 82 A N -0.054 122.791 122.820 0.041 0.000 1.877 82 A HA 0.172 4.491 4.320 -0.002 0.000 0.216 82 A C 2.449 180.010 177.584 -0.038 0.000 1.186 82 A CA 2.016 54.063 52.037 0.016 0.000 0.620 82 A CB -0.904 18.103 19.000 0.013 0.000 0.822 82 A HN 1.027 nan 8.150 nan 0.000 0.443 83 A N -1.360 121.404 122.820 -0.093 0.000 2.016 83 A HA 0.081 4.400 4.320 -0.002 0.000 0.217 83 A C 0.717 178.012 177.584 -0.482 0.000 1.162 83 A CA 1.000 52.872 52.037 -0.275 0.000 0.662 83 A CB -0.377 18.418 19.000 -0.341 0.000 0.812 83 A HN 0.641 nan 8.150 nan 0.000 0.450 84 H N -1.436 117.628 119.070 -0.011 0.000 2.423 84 H HA 0.311 4.866 4.556 -0.002 0.000 0.237 84 H C -2.268 173.063 175.328 0.005 0.000 1.391 84 H CA -1.681 54.363 56.048 -0.007 0.000 1.453 84 H CB 0.721 30.473 29.762 -0.018 0.000 1.484 84 H HN 0.161 nan 8.280 nan 0.000 0.505 85 P HA -0.223 nan 4.420 nan 0.000 0.221 85 P C 1.578 178.922 177.300 0.073 0.000 1.145 85 P CA 1.040 64.178 63.100 0.063 0.000 0.795 85 P CB 0.425 32.147 31.700 0.036 0.000 0.775 86 E N 0.411 120.657 120.200 0.077 0.000 2.409 86 E HA -0.132 4.217 4.350 -0.002 0.000 0.198 86 E C 1.291 177.933 176.600 0.069 0.000 1.024 86 E CA 0.915 57.354 56.400 0.064 0.000 0.861 86 E CB -0.973 28.759 29.700 0.054 0.000 0.788 86 E HN 0.337 nan 8.360 nan 0.000 0.521 87 L N 0.388 121.662 121.223 0.085 0.000 2.592 87 L HA 0.247 4.586 4.340 -0.002 0.000 0.227 87 L C 2.263 179.218 176.870 0.142 0.000 1.127 87 L CA 0.224 55.118 54.840 0.090 0.000 0.884 87 L CB -0.089 42.005 42.059 0.059 0.000 1.065 87 L HN 0.144 nan 8.230 nan 0.000 0.457 88 G N 1.789 110.668 108.800 0.131 0.000 2.453 88 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.215 88 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.215 88 G C -0.653 174.333 174.900 0.143 0.000 1.201 88 G CA 0.682 45.876 45.100 0.157 0.000 0.784 88 G HN 0.279 nan 8.290 nan 0.000 0.545 89 P HA -0.058 nan 4.420 nan 0.000 0.216 89 P C 1.990 179.334 177.300 0.075 0.000 1.150 89 P CA 0.433 63.571 63.100 0.063 0.000 0.837 89 P CB -0.048 31.680 31.700 0.046 0.000 0.786 90 L N -1.271 120.015 121.223 0.105 0.000 2.046 90 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 90 L C 2.198 179.181 176.870 0.188 0.000 1.077 90 L CA 1.681 56.592 54.840 0.118 0.000 0.747 90 L CB -1.539 40.586 42.059 0.110 0.000 0.896 90 L HN 0.122 nan 8.230 nan 0.000 0.432 91 W N -0.376 120.930 121.300 0.010 0.000 2.409 91 W HA -0.184 4.475 4.660 -0.002 0.000 0.299 91 W C 2.126 178.650 176.519 0.009 0.000 1.203 91 W CA 0.621 57.972 57.345 0.010 0.000 1.298 91 W CB 0.117 29.586 29.460 0.014 0.000 1.127 91 W HN 0.231 nan 8.180 nan 0.000 0.528 92 Q N 0.784 120.545 119.800 -0.065 0.000 2.061 92 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 92 Q C 2.469 178.365 176.000 -0.174 0.000 0.984 92 Q CA 1.994 57.669 55.803 -0.214 0.000 0.846 92 Q CB -1.238 27.445 28.738 -0.091 0.000 0.902 92 Q HN 0.390 nan 8.270 nan 0.000 0.421 93 A N 1.184 123.965 122.820 -0.067 0.000 1.908 93 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 93 A C 2.163 179.713 177.584 -0.057 0.000 1.181 93 A CA 1.588 53.598 52.037 -0.045 0.000 0.627 93 A CB -0.736 18.264 19.000 -0.001 0.000 0.818 93 A HN 0.338 nan 8.150 nan 0.000 0.445 94 L N -0.103 121.100 121.223 -0.033 0.000 2.017 94 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 94 L C 2.424 179.226 176.870 -0.113 0.000 1.073 94 L CA 2.469 57.304 54.840 -0.008 0.000 0.745 94 L CB -0.887 41.252 42.059 0.134 0.000 0.894 94 L HN 0.528 nan 8.230 nan 0.000 0.432 95 Q N -0.498 119.112 119.800 -0.316 0.000 2.084 95 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 95 Q C 2.268 178.142 176.000 -0.209 0.000 0.978 95 Q CA 1.660 57.238 55.803 -0.375 0.000 0.844 95 Q CB -0.404 27.933 28.738 -0.668 0.000 0.898 95 Q HN 0.707 nan 8.270 nan 0.000 0.426 96 A N 1.587 124.300 122.820 -0.178 0.000 1.873 96 A HA -0.208 4.111 4.320 -0.002 0.000 0.215 96 A C 1.790 179.335 177.584 -0.066 0.000 1.186 96 A CA 1.539 53.510 52.037 -0.109 0.000 0.616 96 A CB -0.517 18.428 19.000 -0.092 0.000 0.823 96 A HN 0.281 nan 8.150 nan 0.000 0.442 97 N N 0.669 119.338 118.700 -0.053 0.000 2.104 97 N HA -0.135 4.604 4.740 -0.002 0.000 0.190 97 N C 1.840 177.340 175.510 -0.016 0.000 1.024 97 N CA 1.701 54.737 53.050 -0.023 0.000 0.853 97 N CB -0.627 37.854 38.487 -0.010 0.000 1.008 97 N HN 0.484 nan 8.380 nan 0.000 0.424 98 A N 0.851 123.653 122.820 -0.030 0.000 1.898 98 A HA 0.093 4.412 4.320 -0.002 0.000 0.216 98 A C 2.364 179.938 177.584 -0.017 0.000 1.181 98 A CA 1.817 53.843 52.037 -0.018 0.000 0.620 98 A CB -0.850 18.139 19.000 -0.018 0.000 0.819 98 A HN 0.309 nan 8.150 nan 0.000 0.442 99 A N -0.700 122.099 122.820 -0.036 0.000 1.902 99 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 99 A C 2.212 179.791 177.584 -0.007 0.000 1.181 99 A CA 1.861 53.882 52.037 -0.027 0.000 0.623 99 A CB -0.615 18.357 19.000 -0.047 0.000 0.818 99 A HN 0.673 nan 8.150 nan 0.000 0.443 100 Q N -0.564 119.233 119.800 -0.004 0.000 2.084 100 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 100 Q C 2.186 178.221 176.000 0.059 0.000 0.978 100 Q CA 1.623 57.437 55.803 0.018 0.000 0.844 100 Q CB -0.340 28.407 28.738 0.014 0.000 0.898 100 Q HN 0.605 nan 8.270 nan 0.000 0.426 101 A N 0.913 123.760 122.820 0.045 0.000 1.902 101 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 101 A C 2.058 179.669 177.584 0.044 0.000 1.181 101 A CA 1.393 53.457 52.037 0.046 0.000 0.623 101 A CB -0.425 18.582 19.000 0.011 0.000 0.818 101 A HN 0.355 nan 8.150 nan 0.000 0.443 102 R N -0.405 120.112 120.500 0.029 0.000 2.092 102 R HA -0.092 4.247 4.340 -0.002 0.000 0.231 102 R C 2.118 178.441 176.300 0.038 0.000 1.119 102 R CA 1.447 57.561 56.100 0.024 0.000 0.970 102 R CB -0.266 30.041 30.300 0.012 0.000 0.864 102 R HN 0.671 nan 8.270 nan 0.000 0.440 103 E N -0.568 119.658 120.200 0.043 0.000 2.077 103 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 103 E C 1.883 178.537 176.600 0.089 0.000 0.989 103 E CA 1.172 57.598 56.400 0.044 0.000 0.800 103 E CB -0.153 29.559 29.700 0.020 0.000 0.746 103 E HN 0.537 nan 8.360 nan 0.000 0.452 104 H N 0.329 119.393 119.070 -0.010 0.000 2.357 104 H HA -0.101 4.453 4.556 -0.002 0.000 0.301 104 H C 2.268 177.592 175.328 -0.007 0.000 1.082 104 H CA 0.983 57.026 56.048 -0.009 0.000 1.342 104 H CB 0.264 30.020 29.762 -0.010 0.000 1.389 104 H HN 0.001 nan 8.280 nan 0.000 0.511 105 N N 0.769 119.530 118.700 0.101 0.000 2.104 105 N HA -0.209 4.530 4.740 -0.002 0.000 0.190 105 N C 1.998 177.533 175.510 0.042 0.000 1.024 105 N CA 1.574 54.637 53.050 0.022 0.000 0.853 105 N CB -0.294 38.191 38.487 -0.003 0.000 1.008 105 N HN 0.545 nan 8.380 nan 0.000 0.424 106 Q N 0.200 120.030 119.800 0.049 0.000 2.050 106 Q HA -0.074 4.265 4.340 -0.002 0.000 0.202 106 Q C 2.109 178.136 176.000 0.045 0.000 0.980 106 Q CA 1.143 56.968 55.803 0.037 0.000 0.840 106 Q CB 0.002 28.756 28.738 0.027 0.000 0.898 106 Q HN 0.303 nan 8.270 nan 0.000 0.424 107 R N 0.031 120.570 120.500 0.065 0.000 2.103 107 R HA -0.158 4.181 4.340 -0.002 0.000 0.242 107 R C 1.963 178.305 176.300 0.070 0.000 1.142 107 R CA 1.659 57.795 56.100 0.061 0.000 0.960 107 R CB -0.257 30.079 30.300 0.060 0.000 0.858 107 R HN 0.371 nan 8.270 nan 0.000 0.439 108 N N -0.357 118.401 118.700 0.097 0.000 2.216 108 N HA -0.075 4.664 4.740 -0.002 0.000 0.183 108 N C 1.730 177.262 175.510 0.036 0.000 1.017 108 N CA 1.300 54.390 53.050 0.067 0.000 0.861 108 N CB -0.586 37.931 38.487 0.050 0.000 0.986 108 N HN 0.310 nan 8.380 nan 0.000 0.428 109 G N -0.052 108.766 108.800 0.030 0.000 2.442 109 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.219 109 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.219 109 G C 1.550 176.463 174.900 0.023 0.000 1.141 109 G CA 1.469 46.582 45.100 0.021 0.000 0.763 109 G HN 0.277 nan 8.290 nan 0.000 0.554 110 T N 1.189 115.758 114.554 0.025 0.000 2.777 110 T HA 0.019 4.368 4.350 -0.002 0.000 0.266 110 T C 2.420 177.133 174.700 0.022 0.000 1.040 110 T CA 0.723 62.835 62.100 0.021 0.000 1.141 110 T CB -0.156 68.722 68.868 0.018 0.000 0.868 110 T HN 0.156 nan 8.240 nan 0.000 0.444 111 L N 0.287 121.525 121.223 0.025 0.000 2.083 111 L HA -0.023 4.316 4.340 -0.002 0.000 0.209 111 L C 2.385 179.271 176.870 0.027 0.000 1.083 111 L CA 1.078 55.932 54.840 0.024 0.000 0.752 111 L CB -0.581 41.494 42.059 0.027 0.000 0.899 111 L HN 0.259 nan 8.230 nan 0.000 0.433 112 I N -0.051 120.535 120.570 0.027 0.000 2.264 112 I HA -0.318 3.851 4.170 -0.002 0.000 0.248 112 I C 2.748 178.883 176.117 0.031 0.000 1.111 112 I CA 1.305 62.622 61.300 0.029 0.000 1.382 112 I CB -0.413 37.601 38.000 0.024 0.000 1.060 112 I HN 0.214 nan 8.210 nan 0.000 0.418 113 A N 0.135 122.971 122.820 0.027 0.000 1.898 113 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 113 A C 2.421 180.025 177.584 0.034 0.000 1.181 113 A CA 1.451 53.505 52.037 0.027 0.000 0.620 113 A CB -0.848 18.165 19.000 0.022 0.000 0.819 113 A HN 0.222 nan 8.150 nan 0.000 0.442 114 V N 1.079 121.012 119.914 0.032 0.000 2.295 114 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 114 V C 2.260 178.391 176.094 0.062 0.000 1.049 114 V CA 2.268 64.591 62.300 0.038 0.000 1.024 114 V CB -1.025 30.810 31.823 0.020 0.000 0.648 114 V HN 0.550 nan 8.190 nan 0.000 0.447 115 N N -0.033 118.702 118.700 0.059 0.000 2.188 115 N HA -0.103 4.636 4.740 -0.002 0.000 0.184 115 N C 1.551 177.123 175.510 0.103 0.000 1.018 115 N CA 0.913 54.017 53.050 0.091 0.000 0.858 115 N CB -0.525 38.004 38.487 0.070 0.000 0.989 115 N HN 0.324 nan 8.380 nan 0.000 0.426 116 L N 1.626 122.889 121.223 0.066 0.000 2.083 116 L HA -0.037 4.302 4.340 -0.002 0.000 0.209 116 L C 2.332 179.227 176.870 0.042 0.000 1.083 116 L CA 1.479 56.347 54.840 0.046 0.000 0.752 116 L CB -0.595 41.484 42.059 0.033 0.000 0.899 116 L HN 0.114 nan 8.230 nan 0.000 0.433 117 R N -1.445 119.087 120.500 0.054 0.000 2.070 117 R HA -0.238 4.101 4.340 -0.002 0.000 0.233 117 R C 2.513 178.853 176.300 0.066 0.000 1.137 117 R CA 1.737 57.867 56.100 0.050 0.000 0.945 117 R CB -0.792 29.540 30.300 0.053 0.000 0.845 117 R HN 0.610 nan 8.270 nan 0.000 0.430 118 H N -0.078 118.996 119.070 0.007 0.000 2.352 118 H HA -0.100 4.455 4.556 -0.002 0.000 0.299 118 H C 1.325 176.656 175.328 0.005 0.000 1.097 118 H CA 2.180 58.232 56.048 0.006 0.000 1.311 118 H CB 0.028 29.794 29.762 0.007 0.000 1.377 118 H HN 0.280 nan 8.280 nan 0.000 0.504 119 T N 0.663 115.166 114.554 -0.085 0.000 2.708 119 T HA -0.189 4.160 4.350 -0.002 0.000 0.266 119 T C 2.032 176.664 174.700 -0.113 0.000 1.037 119 T CA 1.674 63.697 62.100 -0.128 0.000 1.146 119 T CB -0.322 68.532 68.868 -0.024 0.000 0.865 119 T HN 0.283 nan 8.240 nan 0.000 0.435 120 Q N 1.247 121.012 119.800 -0.058 0.000 2.050 120 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 120 Q C 2.121 178.086 176.000 -0.057 0.000 0.980 120 Q CA 1.747 57.523 55.803 -0.044 0.000 0.840 120 Q CB -0.274 28.453 28.738 -0.018 0.000 0.898 120 Q HN 0.612 nan 8.270 nan 0.000 0.424 121 E N -0.729 119.433 120.200 -0.063 0.000 2.058 121 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 121 E C 2.082 178.625 176.600 -0.096 0.000 0.997 121 E CA 1.365 57.730 56.400 -0.059 0.000 0.801 121 E CB -0.096 29.585 29.700 -0.031 0.000 0.746 121 E HN 0.287 nan 8.360 nan 0.000 0.450 122 S N 0.995 116.583 115.700 -0.186 0.000 2.368 122 S HA -0.136 4.333 4.470 -0.002 0.000 0.225 122 S C 2.043 176.582 174.600 -0.102 0.000 1.030 122 S CA 0.827 58.917 58.200 -0.183 0.000 0.999 122 S CB -0.203 62.813 63.200 -0.306 0.000 0.844 122 S HN 0.173 nan 8.310 nan 0.000 0.459 123 L N 1.395 122.565 121.223 -0.089 0.000 2.046 123 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 123 L C 2.131 178.978 176.870 -0.039 0.000 1.077 123 L CA 1.154 55.961 54.840 -0.054 0.000 0.747 123 L CB -0.689 41.343 42.059 -0.045 0.000 0.896 123 L HN 0.184 nan 8.230 nan 0.000 0.432 124 D N 0.165 120.542 120.400 -0.038 0.000 2.149 124 D HA -0.188 4.451 4.640 -0.002 0.000 0.198 124 D C 2.185 178.471 176.300 -0.022 0.000 0.990 124 D CA 1.479 55.464 54.000 -0.025 0.000 0.839 124 D CB -0.067 40.720 40.800 -0.021 0.000 0.948 124 D HN 0.355 nan 8.370 nan 0.000 0.460 125 A N 0.529 123.332 122.820 -0.029 0.000 1.898 125 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 125 A C 2.373 179.947 177.584 -0.016 0.000 1.181 125 A CA 0.775 52.800 52.037 -0.021 0.000 0.620 125 A CB -0.674 18.311 19.000 -0.024 0.000 0.819 125 A HN 0.199 nan 8.150 nan 0.000 0.442 126 L N -0.970 120.241 121.223 -0.021 0.000 2.056 126 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 126 L C 2.783 179.646 176.870 -0.011 0.000 1.078 126 L CA 1.605 56.436 54.840 -0.015 0.000 0.749 126 L CB -0.551 41.496 42.059 -0.019 0.000 0.901 126 L HN 0.472 nan 8.230 nan 0.000 0.433 127 R N -0.083 120.409 120.500 -0.013 0.000 2.159 127 R HA -0.182 4.157 4.340 -0.002 0.000 0.237 127 R C 2.205 178.501 176.300 -0.007 0.000 1.131 127 R CA 1.249 57.343 56.100 -0.010 0.000 0.982 127 R CB 0.088 30.381 30.300 -0.011 0.000 0.868 127 R HN 0.446 nan 8.270 nan 0.000 0.453 128 Q N 0.345 120.141 119.800 -0.007 0.000 1.984 128 Q HA 0.086 4.425 4.340 -0.002 0.000 0.196 128 Q C 1.224 177.223 176.000 -0.002 0.000 0.975 128 Q CA 1.077 56.877 55.803 -0.004 0.000 0.827 128 Q CB -0.624 28.111 28.738 -0.004 0.000 0.894 128 Q HN 0.321 nan 8.270 nan 0.000 0.438 129 A N 0.000 122.819 122.820 -0.002 0.000 2.254 129 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 129 A CA 0.000 52.038 52.037 0.001 0.000 0.836 129 A CB 0.000 19.002 19.000 0.003 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486