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 1ye0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLAVYPWTQR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 H N 3.723 122.770 119.070 -0.039 0.000 3.513 2 H HA 0.329 4.886 4.556 0.002 0.000 0.253 2 H C -1.202 174.101 175.328 -0.041 0.000 1.514 2 H CA 0.546 56.573 56.048 -0.036 0.000 1.565 2 H CB 0.154 29.900 29.762 -0.027 0.000 1.776 2 H HN 0.512 nan 8.280 nan 0.000 0.562 3 L N 3.777 124.871 121.223 -0.215 0.000 2.307 3 L HA 0.194 4.536 4.340 0.003 0.000 0.284 3 L C 0.636 177.340 176.870 -0.278 0.000 1.023 3 L CA -0.694 54.020 54.840 -0.210 0.000 0.810 3 L CB 1.964 43.935 42.059 -0.148 0.000 1.231 3 L HN 0.397 nan 8.230 nan 0.000 0.423 4 T N 3.752 118.160 114.554 -0.243 0.000 2.913 4 T HA 0.116 4.467 4.350 0.003 0.000 0.297 4 T C -1.521 173.096 174.700 -0.139 0.000 1.029 4 T CA -1.010 60.970 62.100 -0.200 0.000 1.104 4 T CB 1.061 69.843 68.868 -0.143 0.000 0.964 4 T HN 0.472 nan 8.240 nan 0.000 0.532 5 P HA -0.123 nan 4.420 nan 0.000 0.218 5 P C 0.787 178.043 177.300 -0.073 0.000 1.146 5 P CA 1.192 64.241 63.100 -0.085 0.000 0.813 5 P CB 0.331 31.991 31.700 -0.067 0.000 0.778 6 E N 0.016 120.172 120.200 -0.072 0.000 2.112 6 E HA -0.104 4.248 4.350 0.003 0.000 0.190 6 E C 2.129 178.687 176.600 -0.070 0.000 0.979 6 E CA 0.841 57.205 56.400 -0.060 0.000 0.814 6 E CB -0.299 29.370 29.700 -0.050 0.000 0.762 6 E HN 0.417 nan 8.360 nan 0.000 0.460 7 E N 1.091 121.238 120.200 -0.090 0.000 2.008 7 E HA -0.136 4.215 4.350 0.003 0.000 0.191 7 E C 1.938 178.465 176.600 -0.122 0.000 0.986 7 E CA 0.742 57.079 56.400 -0.105 0.000 0.807 7 E CB -0.084 29.547 29.700 -0.115 0.000 0.766 7 E HN 0.057 nan 8.360 nan 0.000 0.450 8 K N 0.656 120.981 120.400 -0.125 0.000 2.117 8 K HA -0.278 4.044 4.320 0.003 0.000 0.215 8 K C 2.457 178.998 176.600 -0.099 0.000 1.053 8 K CA 1.872 58.086 56.287 -0.122 0.000 0.935 8 K CB -0.338 32.098 32.500 -0.107 0.000 0.719 8 K HN 0.025 nan 8.250 nan 0.000 0.460 9 S N 0.118 115.773 115.700 -0.074 0.000 2.345 9 S HA -0.147 4.325 4.470 0.003 0.000 0.220 9 S C 2.079 176.659 174.600 -0.033 0.000 1.031 9 S CA 1.303 59.476 58.200 -0.045 0.000 0.996 9 S CB -0.281 62.898 63.200 -0.036 0.000 0.882 9 S HN 0.376 nan 8.310 nan 0.000 0.445 10 A N 1.516 124.310 122.820 -0.044 0.000 1.869 10 A HA -0.065 4.256 4.320 0.003 0.000 0.218 10 A C 2.392 179.983 177.584 0.011 0.000 1.203 10 A CA 2.217 54.242 52.037 -0.020 0.000 0.638 10 A CB -1.582 17.395 19.000 -0.038 0.000 0.831 10 A HN 0.506 nan 8.150 nan 0.000 0.450 11 V N -0.660 119.185 119.914 -0.115 0.000 2.220 11 V HA -0.356 3.765 4.120 0.003 0.000 0.250 11 V C 2.680 178.820 176.094 0.076 0.000 1.053 11 V CA 2.842 64.996 62.300 -0.244 0.000 1.019 11 V CB -1.448 30.084 31.823 -0.484 0.000 0.646 11 V HN 0.669 nan 8.190 nan 0.000 0.455 12 T N -0.250 114.312 114.554 0.014 0.000 2.620 12 T HA -0.340 4.012 4.350 0.003 0.000 0.267 12 T C 1.902 176.690 174.700 0.147 0.000 1.044 12 T CA 2.341 64.493 62.100 0.086 0.000 1.161 12 T CB -0.569 68.308 68.868 0.015 0.000 0.862 12 T HN 0.650 nan 8.240 nan 0.000 0.438 13 A N 1.106 123.982 122.820 0.093 0.000 1.940 13 A HA -0.010 4.311 4.320 0.003 0.000 0.219 13 A C 2.268 179.912 177.584 0.099 0.000 1.176 13 A CA 1.332 53.417 52.037 0.080 0.000 0.631 13 A CB -0.654 18.370 19.000 0.041 0.000 0.814 13 A HN 0.506 nan 8.150 nan 0.000 0.446 14 L N -1.639 119.664 121.223 0.134 0.000 2.270 14 L HA -0.046 4.295 4.340 0.003 0.000 0.210 14 L C 2.087 179.051 176.870 0.156 0.000 1.104 14 L CA 1.262 56.134 54.840 0.053 0.000 0.804 14 L CB -0.814 41.274 42.059 0.048 0.000 0.937 14 L HN 0.768 nan 8.230 nan 0.000 0.450 15 W N 1.289 122.668 121.300 0.132 0.000 2.354 15 W HA -0.185 4.477 4.660 0.002 0.000 0.315 15 W C 2.050 178.642 176.519 0.121 0.000 1.206 15 W CA 1.654 59.097 57.345 0.164 0.000 1.290 15 W CB -0.407 29.174 29.460 0.203 0.000 1.152 15 W HN 0.329 nan 8.180 nan 0.000 0.489 16 G N 1.237 110.179 108.800 0.237 0.000 2.663 16 G HA2 -0.369 3.593 3.960 0.003 0.000 0.222 16 G HA3 -0.369 3.593 3.960 0.003 0.000 0.222 16 G C 1.370 176.289 174.900 0.032 0.000 1.146 16 G CA 1.462 46.632 45.100 0.117 0.000 0.764 16 G HN 0.347 nan 8.290 nan 0.000 0.608 17 K N 0.027 120.454 120.400 0.044 0.000 2.505 17 K HA 0.228 4.549 4.320 0.003 0.000 0.192 17 K C 0.002 176.647 176.600 0.076 0.000 1.025 17 K CA -0.328 56.006 56.287 0.079 0.000 1.086 17 K CB 0.591 33.185 32.500 0.156 0.000 0.840 17 K HN 0.190 nan 8.250 nan 0.000 0.514 18 V N 2.756 122.599 119.914 -0.118 0.000 2.461 18 V HA 0.004 4.126 4.120 0.003 0.000 0.275 18 V C 0.376 176.310 176.094 -0.266 0.000 1.047 18 V CA -0.850 61.292 62.300 -0.263 0.000 0.955 18 V CB 0.973 32.284 31.823 -0.853 0.000 0.988 18 V HN 0.274 nan 8.190 nan 0.000 0.471 19 N N 4.619 123.198 118.700 -0.202 0.000 2.402 19 N HA 0.053 4.795 4.740 0.003 0.000 0.259 19 N C 0.833 176.223 175.510 -0.200 0.000 1.167 19 N CA 0.209 53.164 53.050 -0.158 0.000 0.949 19 N CB 1.511 39.936 38.487 -0.103 0.000 1.212 19 N HN 0.449 nan 8.380 nan 0.000 0.493 20 V N 3.597 123.406 119.914 -0.175 0.000 2.407 20 V HA -0.238 3.883 4.120 0.003 0.000 0.248 20 V C 1.285 177.327 176.094 -0.087 0.000 1.055 20 V CA 1.689 63.906 62.300 -0.138 0.000 1.049 20 V CB -0.289 31.508 31.823 -0.044 0.000 0.662 20 V HN 0.585 nan 8.190 nan 0.000 0.455 21 D N -0.216 120.145 120.400 -0.064 0.000 2.084 21 D HA -0.172 4.469 4.640 0.003 0.000 0.194 21 D C 2.238 178.503 176.300 -0.057 0.000 0.990 21 D CA 1.579 55.554 54.000 -0.043 0.000 0.826 21 D CB -0.166 40.616 40.800 -0.029 0.000 0.971 21 D HN 0.527 nan 8.370 nan 0.000 0.453 22 E N -0.045 120.112 120.200 -0.071 0.000 2.047 22 E HA -0.113 4.239 4.350 0.003 0.000 0.191 22 E C 2.262 178.791 176.600 -0.117 0.000 0.987 22 E CA 0.620 56.983 56.400 -0.061 0.000 0.799 22 E CB 0.016 29.708 29.700 -0.014 0.000 0.752 22 E HN 0.027 nan 8.360 nan 0.000 0.449 23 V N 0.828 120.607 119.914 -0.225 0.000 2.237 23 V HA -0.241 3.880 4.120 0.003 0.000 0.245 23 V C 2.375 178.367 176.094 -0.170 0.000 1.046 23 V CA 2.142 64.259 62.300 -0.306 0.000 1.007 23 V CB -1.174 30.414 31.823 -0.391 0.000 0.638 23 V HN 0.473 nan 8.190 nan 0.000 0.445 24 G N -0.097 108.634 108.800 -0.116 0.000 2.513 24 G HA2 -0.272 3.690 3.960 0.003 0.000 0.219 24 G HA3 -0.272 3.690 3.960 0.003 0.000 0.219 24 G C 1.606 176.475 174.900 -0.053 0.000 1.160 24 G CA 1.267 46.329 45.100 -0.063 0.000 0.767 24 G HN 0.636 nan 8.290 nan 0.000 0.571 25 G N 0.120 108.892 108.800 -0.048 0.000 2.402 25 G HA2 -0.135 3.826 3.960 0.003 0.000 0.216 25 G HA3 -0.135 3.826 3.960 0.003 0.000 0.216 25 G C 1.577 176.451 174.900 -0.043 0.000 1.162 25 G CA 1.166 46.248 45.100 -0.031 0.000 0.777 25 G HN 0.546 nan 8.290 nan 0.000 0.539 26 E N 0.254 120.417 120.200 -0.062 0.000 2.106 26 E HA 0.058 4.410 4.350 0.003 0.000 0.192 26 E C 2.758 179.312 176.600 -0.076 0.000 0.984 26 E CA 0.838 57.197 56.400 -0.069 0.000 0.806 26 E CB -0.184 29.475 29.700 -0.067 0.000 0.750 26 E HN 0.335 nan 8.360 nan 0.000 0.458 27 A N 0.852 123.622 122.820 -0.083 0.000 1.865 27 A HA -0.194 4.128 4.320 0.003 0.000 0.217 27 A C 2.132 179.690 177.584 -0.043 0.000 1.191 27 A CA 1.336 53.331 52.037 -0.071 0.000 0.623 27 A CB -0.807 18.142 19.000 -0.085 0.000 0.826 27 A HN 0.356 nan 8.150 nan 0.000 0.444 28 L N -0.119 121.081 121.223 -0.038 0.000 2.046 28 L HA -0.057 4.285 4.340 0.003 0.000 0.208 28 L C 2.548 179.386 176.870 -0.054 0.000 1.077 28 L CA 2.036 56.855 54.840 -0.036 0.000 0.747 28 L CB -0.816 41.228 42.059 -0.025 0.000 0.896 28 L HN 0.383 nan 8.230 nan 0.000 0.432 29 G N -1.081 107.689 108.800 -0.049 0.000 2.459 29 G HA2 -0.285 3.677 3.960 0.003 0.000 0.217 29 G HA3 -0.285 3.677 3.960 0.003 0.000 0.217 29 G C 1.749 176.619 174.900 -0.050 0.000 1.183 29 G CA 0.836 45.906 45.100 -0.049 0.000 0.776 29 G HN 0.325 nan 8.290 nan 0.000 0.552 30 R N -0.458 120.011 120.500 -0.052 0.000 2.105 30 R HA -0.005 4.336 4.340 0.003 0.000 0.239 30 R C 2.525 178.812 176.300 -0.021 0.000 1.135 30 R CA 1.134 57.203 56.100 -0.051 0.000 0.967 30 R CB -0.529 29.736 30.300 -0.058 0.000 0.861 30 R HN 0.382 nan 8.270 nan 0.000 0.442 31 L N 0.891 122.117 121.223 0.005 0.000 2.012 31 L HA -0.188 4.154 4.340 0.003 0.000 0.210 31 L C 1.843 178.724 176.870 0.018 0.000 1.073 31 L CA 1.771 56.640 54.840 0.049 0.000 0.748 31 L CB -0.208 41.868 42.059 0.029 0.000 0.891 31 L HN 0.146 nan 8.230 nan 0.000 0.431 32 L N -0.994 120.217 121.223 -0.019 0.000 2.179 32 L HA -0.041 4.301 4.340 0.003 0.000 0.208 32 L C 2.555 179.397 176.870 -0.047 0.000 1.096 32 L CA 0.864 55.690 54.840 -0.024 0.000 0.779 32 L CB -0.678 41.356 42.059 -0.042 0.000 0.922 32 L HN 0.365 nan 8.230 nan 0.000 0.443 33 A N -0.719 122.065 122.820 -0.060 0.000 1.903 33 A HA -0.042 4.280 4.320 0.003 0.000 0.213 33 A C 2.247 179.749 177.584 -0.136 0.000 1.185 33 A CA 1.017 53.008 52.037 -0.076 0.000 0.628 33 A CB -0.472 18.487 19.000 -0.068 0.000 0.830 33 A HN 0.130 nan 8.150 nan 0.000 0.446 34 V N -1.666 118.131 119.914 -0.196 0.000 2.407 34 V HA -0.116 4.005 4.120 0.003 0.000 0.245 34 V C 0.551 176.271 176.094 -0.625 0.000 1.041 34 V CA 1.041 63.091 62.300 -0.416 0.000 1.040 34 V CB -0.714 30.784 31.823 -0.542 0.000 0.671 34 V HN 0.603 nan 8.190 nan 0.000 0.455 35 Y N 0.888 120.972 120.300 -0.360 0.000 2.915 35 Y HA 0.371 4.923 4.550 0.002 0.000 0.350 35 Y C -1.639 173.798 175.900 -0.773 0.000 1.061 35 Y CA -2.428 55.176 58.100 -0.827 0.000 1.179 35 Y CB 0.525 38.372 38.460 -1.022 0.000 1.180 35 Y HN 0.173 nan 8.280 nan 0.000 0.605 36 P HA -0.161 nan 4.420 nan 0.000 0.231 36 P C 0.795 178.133 177.300 0.063 0.000 1.158 36 P CA 1.067 64.133 63.100 -0.056 0.000 0.763 36 P CB -0.134 31.588 31.700 0.037 0.000 0.805 37 W N 0.839 122.211 121.300 0.120 0.000 2.595 37 W HA -0.044 4.617 4.660 0.002 0.000 0.257 37 W C 1.511 178.101 176.519 0.118 0.000 1.267 37 W CA 1.341 58.737 57.345 0.085 0.000 1.300 37 W CB -2.314 27.188 29.460 0.070 0.000 1.120 37 W HN -0.109 nan 8.180 nan 0.000 0.618 38 T N -1.296 113.267 114.554 0.015 0.000 3.007 38 T HA -0.176 4.175 4.350 0.003 0.000 0.270 38 T C 1.458 176.362 174.700 0.340 0.000 1.107 38 T CA 1.378 63.635 62.100 0.262 0.000 1.118 38 T CB -0.584 68.386 68.868 0.170 0.000 0.889 38 T HN 0.443 nan 8.240 nan 0.000 0.506 39 Q N 1.240 121.159 119.800 0.199 0.000 2.368 39 Q HA -0.146 4.196 4.340 0.003 0.000 0.210 39 Q C 2.505 178.558 176.000 0.088 0.000 0.982 39 Q CA 1.253 57.175 55.803 0.197 0.000 0.884 39 Q CB -0.433 28.370 28.738 0.109 0.000 0.933 39 Q HN 0.777 nan 8.270 nan 0.000 0.460 40 R N 0.070 120.532 120.500 -0.063 0.000 2.120 40 R HA -0.140 4.202 4.340 0.003 0.000 0.234 40 R C 1.317 177.344 176.300 -0.455 0.000 1.123 40 R CA 1.599 57.517 56.100 -0.304 0.000 0.975 40 R CB -0.519 29.480 30.300 -0.501 0.000 0.866 40 R HN 0.187 nan 8.270 nan 0.000 0.446 41 F N 0.129 119.897 119.950 -0.304 0.000 2.661 41 F HA 0.164 4.692 4.527 0.002 0.000 0.298 41 F C 0.490 175.801 175.800 -0.815 0.000 1.137 41 F CA 0.346 57.974 58.000 -0.619 0.000 1.454 41 F CB 0.223 38.673 39.000 -0.916 0.000 1.103 41 F HN -0.097 nan 8.300 nan 0.000 0.577 42 F N -0.534 119.351 119.950 -0.109 0.000 2.831 42 F HA 0.295 4.823 4.527 0.002 0.000 0.355 42 F C 1.201 176.899 175.800 -0.170 0.000 1.341 42 F CA -0.527 57.256 58.000 -0.361 0.000 1.201 42 F CB -0.083 38.477 39.000 -0.733 0.000 1.058 42 F HN -0.208 nan 8.300 nan 0.000 0.514 43 E N 0.234 120.457 120.200 0.038 0.000 2.204 43 E HA -0.132 4.219 4.350 0.003 0.000 0.194 43 E C 2.077 178.763 176.600 0.144 0.000 0.989 43 E CA 1.122 57.568 56.400 0.076 0.000 0.824 43 E CB -0.136 29.580 29.700 0.028 0.000 0.756 43 E HN 0.398 nan 8.360 nan 0.000 0.477 44 S N -0.695 115.121 115.700 0.193 0.000 2.720 44 S HA 0.088 4.559 4.470 0.003 0.000 0.222 44 S C 1.347 176.194 174.600 0.412 0.000 0.958 44 S CA -0.156 58.194 58.200 0.249 0.000 0.943 44 S CB -0.705 62.625 63.200 0.218 0.000 0.779 44 S HN 0.165 nan 8.310 nan 0.000 0.526 45 F N 1.571 121.569 119.950 0.080 0.000 2.746 45 F HA 0.373 4.901 4.527 0.003 0.000 0.297 45 F C 1.857 177.677 175.800 0.033 0.000 1.113 45 F CA 0.112 58.145 58.000 0.054 0.000 1.367 45 F CB 0.424 39.455 39.000 0.052 0.000 1.111 45 F HN 0.586 nan 8.300 nan 0.000 0.590 46 G N 0.416 109.337 108.800 0.202 0.000 2.464 46 G HA2 -0.253 3.709 3.960 0.003 0.000 0.216 46 G HA3 -0.253 3.709 3.960 0.003 0.000 0.216 46 G C -1.072 173.885 174.900 0.096 0.000 1.186 46 G CA -0.563 44.603 45.100 0.110 0.000 1.010 46 G HN 0.041 nan 8.290 nan 0.000 0.585 47 D N 1.280 121.719 120.400 0.065 0.000 2.389 47 D HA 0.376 5.018 4.640 0.003 0.000 0.263 47 D C 0.821 177.156 176.300 0.059 0.000 1.255 47 D CA 0.477 54.508 54.000 0.051 0.000 0.914 47 D CB -0.111 40.708 40.800 0.033 0.000 1.116 47 D HN 0.473 nan 8.370 nan 0.000 0.502 48 L N 2.870 124.128 121.223 0.059 0.000 3.186 48 L HA 0.150 4.491 4.340 0.003 0.000 0.317 48 L C 1.279 178.172 176.870 0.038 0.000 1.296 48 L CA -0.210 54.662 54.840 0.055 0.000 0.870 48 L CB 0.569 42.674 42.059 0.075 0.000 1.302 48 L HN 0.160 nan 8.230 nan 0.000 0.590 49 S N -1.128 114.589 115.700 0.029 0.000 2.441 49 S HA 0.076 4.547 4.470 0.003 0.000 0.224 49 S C 0.989 175.597 174.600 0.013 0.000 1.043 49 S CA 0.656 58.870 58.200 0.022 0.000 0.948 49 S CB 0.263 63.475 63.200 0.021 0.000 0.810 49 S HN 0.596 nan 8.310 nan 0.000 0.504 50 T N -0.945 113.614 114.554 0.008 0.000 2.916 50 T HA 0.472 4.824 4.350 0.003 0.000 0.292 50 T C -2.685 172.011 174.700 -0.008 0.000 1.055 50 T CA -2.051 60.049 62.100 -0.001 0.000 1.009 50 T CB 1.702 70.569 68.868 -0.002 0.000 1.118 50 T HN -0.265 nan 8.240 nan 0.000 0.497 51 P HA -0.094 nan 4.420 nan 0.000 0.215 51 P C 1.127 178.414 177.300 -0.022 0.000 1.157 51 P CA 1.111 64.196 63.100 -0.026 0.000 0.874 51 P CB 0.001 31.681 31.700 -0.034 0.000 0.790 52 D N -0.989 119.400 120.400 -0.017 0.000 2.178 52 D HA -0.115 4.527 4.640 0.003 0.000 0.201 52 D C 1.881 178.175 176.300 -0.010 0.000 0.980 52 D CA 1.475 55.466 54.000 -0.015 0.000 0.842 52 D CB -0.308 40.485 40.800 -0.013 0.000 0.948 52 D HN 0.114 nan 8.370 nan 0.000 0.472 53 A N 0.621 123.438 122.820 -0.004 0.000 1.855 53 A HA -0.077 4.245 4.320 0.003 0.000 0.213 53 A C 2.547 180.134 177.584 0.006 0.000 1.195 53 A CA 0.852 52.892 52.037 0.004 0.000 0.610 53 A CB -0.722 18.285 19.000 0.010 0.000 0.837 53 A HN 0.107 nan 8.150 nan 0.000 0.444 54 V N 0.261 120.177 119.914 0.003 0.000 2.392 54 V HA -0.294 3.827 4.120 0.003 0.000 0.249 54 V C 2.585 178.676 176.094 -0.005 0.000 1.059 54 V CA 2.020 64.322 62.300 0.003 0.000 1.051 54 V CB -0.759 31.058 31.823 -0.011 0.000 0.658 54 V HN 0.489 nan 8.190 nan 0.000 0.455 55 M N 0.305 119.896 119.600 -0.015 0.000 2.419 55 M HA 0.072 4.554 4.480 0.003 0.000 0.264 55 M C 2.111 178.402 176.300 -0.016 0.000 1.082 55 M CA 1.589 56.876 55.300 -0.022 0.000 1.119 55 M CB -1.356 31.226 32.600 -0.031 0.000 1.398 55 M HN 0.442 nan 8.290 nan 0.000 0.453 56 G N -0.139 108.655 108.800 -0.011 0.000 2.838 56 G HA2 -0.075 3.887 3.960 0.003 0.000 0.210 56 G HA3 -0.075 3.887 3.960 0.003 0.000 0.210 56 G C 0.717 175.612 174.900 -0.009 0.000 1.153 56 G CA -0.229 44.864 45.100 -0.011 0.000 0.778 56 G HN 0.357 nan 8.290 nan 0.000 0.539 57 N N 1.559 120.259 118.700 -0.000 0.000 2.452 57 N HA 0.074 4.816 4.740 0.003 0.000 0.266 57 N C -1.310 174.186 175.510 -0.023 0.000 1.209 57 N CA -1.277 51.773 53.050 -0.001 0.000 0.929 57 N CB 2.081 40.590 38.487 0.037 0.000 1.063 57 N HN 0.016 nan 8.380 nan 0.000 0.472 58 P HA -0.014 nan 4.420 nan 0.000 0.231 58 P C 0.637 177.869 177.300 -0.113 0.000 1.168 58 P CA 0.938 64.000 63.100 -0.063 0.000 0.779 58 P CB 0.528 32.194 31.700 -0.058 0.000 0.844 59 K N -0.379 119.888 120.400 -0.222 0.000 2.167 59 K HA 0.002 4.324 4.320 0.003 0.000 0.203 59 K C 1.991 178.420 176.600 -0.286 0.000 1.052 59 K CA 0.646 56.647 56.287 -0.476 0.000 0.956 59 K CB -0.367 31.496 32.500 -1.062 0.000 0.735 59 K HN -0.067 nan 8.250 nan 0.000 0.451 60 V N 1.103 121.002 119.914 -0.025 0.000 2.323 60 V HA -0.206 3.915 4.120 0.003 0.000 0.244 60 V C 2.037 178.185 176.094 0.090 0.000 1.041 60 V CA 1.571 63.974 62.300 0.171 0.000 1.025 60 V CB -0.232 31.657 31.823 0.110 0.000 0.656 60 V HN 0.158 nan 8.190 nan 0.000 0.451 61 K N 0.472 120.887 120.400 0.024 0.000 2.152 61 K HA -0.091 4.231 4.320 0.003 0.000 0.206 61 K C 2.006 178.620 176.600 0.023 0.000 1.048 61 K CA 1.568 57.862 56.287 0.011 0.000 0.933 61 K CB -0.507 31.987 32.500 -0.010 0.000 0.721 61 K HN 0.481 nan 8.250 nan 0.000 0.447 62 A N -1.191 121.646 122.820 0.027 0.000 1.935 62 A HA -0.075 4.247 4.320 0.003 0.000 0.214 62 A C 1.946 179.594 177.584 0.108 0.000 1.178 62 A CA 1.303 53.364 52.037 0.040 0.000 0.640 62 A CB -0.619 18.383 19.000 0.004 0.000 0.825 62 A HN 0.449 nan 8.150 nan 0.000 0.447 63 H N -0.040 119.070 119.070 0.067 0.000 2.389 63 H HA 0.031 4.589 4.556 0.002 0.000 0.299 63 H C 2.100 177.494 175.328 0.111 0.000 1.081 63 H CA 1.581 57.714 56.048 0.142 0.000 1.345 63 H CB -0.444 29.490 29.762 0.286 0.000 1.393 63 H HN 0.328 nan 8.280 nan 0.000 0.520 64 G N 0.654 109.491 108.800 0.061 0.000 2.446 64 G HA2 -0.373 3.589 3.960 0.003 0.000 0.217 64 G HA3 -0.373 3.589 3.960 0.003 0.000 0.217 64 G C 1.711 176.596 174.900 -0.025 0.000 1.168 64 G CA 0.955 46.049 45.100 -0.010 0.000 0.771 64 G HN 0.487 nan 8.290 nan 0.000 0.551 65 K N 0.442 120.841 120.400 -0.002 0.000 2.097 65 K HA -0.094 4.228 4.320 0.003 0.000 0.206 65 K C 2.422 179.036 176.600 0.024 0.000 1.049 65 K CA 1.600 57.895 56.287 0.013 0.000 0.933 65 K CB -0.189 32.322 32.500 0.017 0.000 0.717 65 K HN 0.271 nan 8.250 nan 0.000 0.442 66 K N 0.194 120.592 120.400 -0.004 0.000 2.025 66 K HA -0.086 4.236 4.320 0.003 0.000 0.207 66 K C 1.936 178.538 176.600 0.002 0.000 1.049 66 K CA 1.301 57.591 56.287 0.004 0.000 0.933 66 K CB -0.013 32.485 32.500 -0.002 0.000 0.714 66 K HN -0.022 nan 8.250 nan 0.000 0.438 67 V N 1.463 121.323 119.914 -0.089 0.000 2.252 67 V HA -0.302 3.819 4.120 0.003 0.000 0.249 67 V C 2.270 178.441 176.094 0.128 0.000 1.056 67 V CA 1.600 63.893 62.300 -0.012 0.000 1.022 67 V CB -0.428 31.355 31.823 -0.067 0.000 0.641 67 V HN 0.387 nan 8.190 nan 0.000 0.445 68 L N 0.403 121.697 121.223 0.120 0.000 2.131 68 L HA -0.128 4.213 4.340 0.003 0.000 0.210 68 L C 2.588 179.653 176.870 0.325 0.000 1.092 68 L CA 2.299 57.281 54.840 0.235 0.000 0.759 68 L CB -1.833 40.326 42.059 0.167 0.000 0.903 68 L HN 0.511 nan 8.230 nan 0.000 0.435 69 G N -0.628 108.301 108.800 0.214 0.000 2.422 69 G HA2 -0.231 3.731 3.960 0.003 0.000 0.218 69 G HA3 -0.231 3.731 3.960 0.003 0.000 0.218 69 G C 1.671 176.692 174.900 0.200 0.000 1.146 69 G CA 0.815 46.034 45.100 0.199 0.000 0.769 69 G HN 0.494 nan 8.290 nan 0.000 0.547 70 A N -0.331 122.610 122.820 0.202 0.000 2.066 70 A HA 0.263 4.584 4.320 0.003 0.000 0.218 70 A C 2.053 179.815 177.584 0.296 0.000 1.157 70 A CA 0.886 53.051 52.037 0.213 0.000 0.670 70 A CB -0.369 18.779 19.000 0.247 0.000 0.804 70 A HN 0.340 nan 8.150 nan 0.000 0.453 71 F N 0.446 120.496 119.950 0.166 0.000 2.163 71 F HA -0.100 4.428 4.527 0.002 0.000 0.297 71 F C 2.691 178.501 175.800 0.017 0.000 1.094 71 F CA 1.760 59.827 58.000 0.113 0.000 1.290 71 F CB -0.113 38.927 39.000 0.068 0.000 1.017 71 F HN 0.199 nan 8.300 nan 0.000 0.483 72 S N 0.118 116.007 115.700 0.315 0.000 2.359 72 S HA -0.238 4.234 4.470 0.003 0.000 0.224 72 S C 1.553 176.201 174.600 0.081 0.000 1.035 72 S CA 1.741 60.076 58.200 0.224 0.000 1.018 72 S CB -0.464 62.980 63.200 0.408 0.000 0.876 72 S HN 0.402 nan 8.310 nan 0.000 0.448 73 D N 0.673 121.112 120.400 0.065 0.000 2.182 73 D HA -0.032 4.609 4.640 0.003 0.000 0.201 73 D C 2.019 178.296 176.300 -0.038 0.000 0.986 73 D CA 1.102 55.108 54.000 0.010 0.000 0.847 73 D CB -0.733 40.021 40.800 -0.077 0.000 0.942 73 D HN 0.467 nan 8.370 nan 0.000 0.467 74 G N 0.483 109.194 108.800 -0.148 0.000 2.408 74 G HA2 -0.164 3.797 3.960 0.003 0.000 0.217 74 G HA3 -0.164 3.797 3.960 0.003 0.000 0.217 74 G C 1.683 176.492 174.900 -0.152 0.000 1.150 74 G CA 0.208 45.182 45.100 -0.209 0.000 0.776 74 G HN 0.273 nan 8.290 nan 0.000 0.542 75 L N 0.640 121.742 121.223 -0.202 0.000 2.131 75 L HA -0.032 4.310 4.340 0.003 0.000 0.210 75 L C 3.125 179.918 176.870 -0.129 0.000 1.092 75 L CA 1.003 55.714 54.840 -0.216 0.000 0.759 75 L CB -0.416 41.450 42.059 -0.323 0.000 0.903 75 L HN 0.295 nan 8.230 nan 0.000 0.435 76 A N -1.403 121.374 122.820 -0.072 0.000 2.235 76 A HA -0.078 4.243 4.320 0.003 0.000 0.208 76 A C 0.836 178.272 177.584 -0.246 0.000 1.172 76 A CA 0.650 52.623 52.037 -0.106 0.000 0.786 76 A CB -0.621 18.344 19.000 -0.058 0.000 0.804 76 A HN 0.485 nan 8.150 nan 0.000 0.479 77 H N -1.811 117.169 119.070 -0.150 0.000 2.549 77 H HA 0.279 4.836 4.556 0.002 0.000 0.253 77 H C 0.886 176.127 175.328 -0.146 0.000 1.170 77 H CA -0.476 55.481 56.048 -0.152 0.000 0.943 77 H CB 0.401 30.044 29.762 -0.199 0.000 1.849 77 H HN 0.220 nan 8.280 nan 0.000 0.603 78 L N 0.570 121.751 121.223 -0.071 0.000 2.270 78 L HA -0.185 4.156 4.340 0.003 0.000 0.217 78 L C 1.233 178.062 176.870 -0.069 0.000 1.107 78 L CA 1.771 56.559 54.840 -0.088 0.000 0.772 78 L CB -0.020 41.969 42.059 -0.116 0.000 0.902 78 L HN 0.461 nan 8.230 nan 0.000 0.439 79 D N -1.746 118.618 120.400 -0.059 0.000 2.349 79 D HA 0.033 4.674 4.640 0.003 0.000 0.214 79 D C 0.306 176.584 176.300 -0.037 0.000 1.063 79 D CA 0.226 54.196 54.000 -0.050 0.000 0.847 79 D CB 0.300 41.067 40.800 -0.054 0.000 0.933 79 D HN 0.201 nan 8.370 nan 0.000 0.513 80 N N 0.881 119.566 118.700 -0.024 0.000 2.716 80 N HA 0.114 4.855 4.740 0.003 0.000 0.245 80 N C 0.736 176.219 175.510 -0.045 0.000 1.495 80 N CA -0.105 52.928 53.050 -0.029 0.000 0.759 80 N CB 0.304 38.784 38.487 -0.012 0.000 1.261 80 N HN -0.082 nan 8.380 nan 0.000 0.515 81 L N 0.583 121.781 121.223 -0.041 0.000 2.156 81 L HA -0.021 4.320 4.340 0.003 0.000 0.208 81 L C 1.916 178.806 176.870 0.034 0.000 1.095 81 L CA 0.917 55.756 54.840 -0.003 0.000 0.770 81 L CB 0.013 42.100 42.059 0.047 0.000 0.914 81 L HN 0.256 nan 8.230 nan 0.000 0.439 82 K N 0.366 120.749 120.400 -0.028 0.000 2.002 82 K HA -0.103 4.219 4.320 0.003 0.000 0.209 82 K C 2.142 178.732 176.600 -0.018 0.000 1.048 82 K CA 1.492 57.754 56.287 -0.041 0.000 0.930 82 K CB -0.678 31.699 32.500 -0.206 0.000 0.714 82 K HN 0.306 nan 8.250 nan 0.000 0.438 83 G N 0.065 108.828 108.800 -0.062 0.000 2.446 83 G HA2 -0.264 3.697 3.960 0.003 0.000 0.217 83 G HA3 -0.264 3.697 3.960 0.003 0.000 0.217 83 G C 1.424 176.231 174.900 -0.155 0.000 1.168 83 G CA 1.577 46.634 45.100 -0.072 0.000 0.771 83 G HN 0.293 nan 8.290 nan 0.000 0.551 84 T N 0.324 114.709 114.554 -0.282 0.000 2.803 84 T HA -0.090 4.261 4.350 0.003 0.000 0.269 84 T C 1.697 176.031 174.700 -0.610 0.000 1.052 84 T CA 1.038 62.794 62.100 -0.572 0.000 1.136 84 T CB -0.265 68.122 68.868 -0.802 0.000 0.864 84 T HN 0.342 nan 8.240 nan 0.000 0.467 85 F N -0.051 119.820 119.950 -0.131 0.000 2.682 85 F HA 0.507 5.036 4.527 0.003 0.000 0.308 85 F C 2.194 177.969 175.800 -0.042 0.000 1.093 85 F CA -0.425 57.513 58.000 -0.104 0.000 1.244 85 F CB -0.054 38.861 39.000 -0.142 0.000 1.052 85 F HN 0.059 nan 8.300 nan 0.000 0.573 86 A N 0.765 123.656 122.820 0.119 0.000 1.870 86 A HA -0.309 4.012 4.320 0.003 0.000 0.219 86 A C 2.245 179.895 177.584 0.109 0.000 1.224 86 A CA 2.977 55.085 52.037 0.119 0.000 0.650 86 A CB -1.385 17.659 19.000 0.074 0.000 0.836 86 A HN 0.345 nan 8.150 nan 0.000 0.454 87 T N -0.226 114.373 114.554 0.075 0.000 2.759 87 T HA -0.121 4.230 4.350 0.003 0.000 0.269 87 T C 1.666 176.431 174.700 0.109 0.000 1.042 87 T CA 1.441 63.583 62.100 0.069 0.000 1.140 87 T CB -0.298 68.593 68.868 0.039 0.000 0.864 87 T HN 0.165 nan 8.240 nan 0.000 0.455 88 L N 1.050 122.369 121.223 0.159 0.000 2.093 88 L HA 0.079 4.421 4.340 0.003 0.000 0.208 88 L C 2.784 179.788 176.870 0.224 0.000 1.085 88 L CA 1.120 56.097 54.840 0.228 0.000 0.755 88 L CB -1.604 40.614 42.059 0.264 0.000 0.904 88 L HN 0.230 nan 8.230 nan 0.000 0.435 89 S N -0.501 115.290 115.700 0.151 0.000 2.351 89 S HA -0.228 4.243 4.470 0.003 0.000 0.220 89 S C 1.867 176.510 174.600 0.071 0.000 1.035 89 S CA 1.639 59.932 58.200 0.156 0.000 1.031 89 S CB -0.025 63.283 63.200 0.179 0.000 0.928 89 S HN 0.502 nan 8.310 nan 0.000 0.433 90 E N 0.397 120.623 120.200 0.044 0.000 2.049 90 E HA -0.208 4.144 4.350 0.003 0.000 0.198 90 E C 2.103 178.677 176.600 -0.042 0.000 1.007 90 E CA 1.444 57.834 56.400 -0.017 0.000 0.809 90 E CB -0.377 29.340 29.700 0.027 0.000 0.749 90 E HN 0.346 nan 8.360 nan 0.000 0.450 91 L N 1.069 122.306 121.223 0.023 0.000 1.990 91 L HA -0.223 4.118 4.340 0.003 0.000 0.213 91 L C 1.985 178.807 176.870 -0.080 0.000 1.072 91 L CA 2.117 56.944 54.840 -0.021 0.000 0.755 91 L CB -0.904 41.168 42.059 0.022 0.000 0.889 91 L HN 0.130 nan 8.230 nan 0.000 0.432 92 H N -2.003 117.059 119.070 -0.013 0.000 2.387 92 H HA -0.155 4.402 4.556 0.002 0.000 0.299 92 H C 2.426 177.709 175.328 -0.074 0.000 1.090 92 H CA 1.975 58.052 56.048 0.048 0.000 1.332 92 H CB -0.370 29.561 29.762 0.282 0.000 1.386 92 H HN 0.604 nan 8.280 nan 0.000 0.516 93 C N 0.122 119.278 119.300 -0.239 0.000 2.564 93 C HA -0.040 4.422 4.460 0.003 0.000 0.281 93 C C 2.161 176.924 174.990 -0.378 0.000 1.314 93 C CA 0.733 59.355 59.018 -0.661 0.000 1.706 93 C CB -0.337 26.479 27.740 -1.540 0.000 2.109 93 C HN 0.494 nan 8.230 nan 0.000 0.502 94 D N 0.141 120.366 120.400 -0.292 0.000 2.234 94 D HA -0.010 4.631 4.640 0.003 0.000 0.205 94 D C 2.043 178.198 176.300 -0.242 0.000 0.962 94 D CA 1.106 54.996 54.000 -0.183 0.000 0.855 94 D CB -0.119 40.647 40.800 -0.057 0.000 0.951 94 D HN 0.475 nan 8.370 nan 0.000 0.500 95 K N -0.547 119.668 120.400 -0.309 0.000 2.306 95 K HA 0.283 4.604 4.320 0.003 0.000 0.200 95 K C 1.839 178.107 176.600 -0.553 0.000 1.083 95 K CA 0.142 56.231 56.287 -0.330 0.000 0.959 95 K CB 0.465 32.865 32.500 -0.167 0.000 0.994 95 K HN -0.040 nan 8.250 nan 0.000 0.492 96 L N 0.275 121.229 121.223 -0.449 0.000 2.477 96 L HA 0.108 4.450 4.340 0.003 0.000 0.220 96 L C -0.293 176.453 176.870 -0.206 0.000 1.106 96 L CA 0.089 54.742 54.840 -0.312 0.000 0.851 96 L CB -0.324 41.600 42.059 -0.225 0.000 0.994 96 L HN 0.371 nan 8.230 nan 0.000 0.462 97 H N -1.343 117.757 119.070 0.050 0.000 2.791 97 H HA -0.109 4.448 4.556 0.002 0.000 0.302 97 H C -0.049 175.403 175.328 0.208 0.000 1.198 97 H CA 0.170 56.280 56.048 0.103 0.000 1.145 97 H CB -2.295 27.517 29.762 0.083 0.000 1.385 97 H HN 0.110 nan 8.280 nan 0.000 0.409 98 V N 1.499 121.531 119.914 0.196 0.000 2.488 98 V HA 0.028 4.149 4.120 0.003 0.000 0.277 98 V C 1.105 177.179 176.094 -0.033 0.000 1.046 98 V CA -0.356 61.931 62.300 -0.022 0.000 0.986 98 V CB 1.677 33.295 31.823 -0.341 0.000 0.989 98 V HN 0.253 nan 8.190 nan 0.000 0.475 99 D N 7.225 127.607 120.400 -0.030 0.000 2.450 99 D HA 0.106 4.748 4.640 0.003 0.000 0.247 99 D C -1.531 174.476 176.300 -0.488 0.000 1.162 99 D CA -1.766 52.146 54.000 -0.147 0.000 0.879 99 D CB 1.751 42.541 40.800 -0.017 0.000 1.163 99 D HN 0.234 nan 8.370 nan 0.000 0.472 100 P HA -0.134 nan 4.420 nan 0.000 0.223 100 P C 0.907 177.895 177.300 -0.519 0.000 1.144 100 P CA 0.779 63.373 63.100 -0.842 0.000 0.783 100 P CB 0.290 31.664 31.700 -0.543 0.000 0.771 101 E N 0.402 120.414 120.200 -0.312 0.000 2.153 101 E HA -0.194 4.158 4.350 0.003 0.000 0.194 101 E C 1.500 178.014 176.600 -0.143 0.000 0.988 101 E CA 1.460 57.766 56.400 -0.155 0.000 0.811 101 E CB -1.035 28.620 29.700 -0.076 0.000 0.746 101 E HN 0.257 nan 8.360 nan 0.000 0.466 102 N N -0.795 117.769 118.700 -0.227 0.000 2.205 102 N HA -0.150 4.592 4.740 0.003 0.000 0.186 102 N C 1.092 176.545 175.510 -0.095 0.000 1.015 102 N CA 1.190 54.137 53.050 -0.173 0.000 0.862 102 N CB -0.220 38.121 38.487 -0.243 0.000 0.986 102 N HN 0.141 nan 8.380 nan 0.000 0.429 103 F N 1.146 121.040 119.950 -0.092 0.000 2.202 103 F HA -0.059 4.469 4.527 0.003 0.000 0.301 103 F C 2.146 177.905 175.800 -0.069 0.000 1.082 103 F CA 0.890 58.832 58.000 -0.097 0.000 1.313 103 F CB -0.489 38.430 39.000 -0.135 0.000 1.024 103 F HN -0.003 nan 8.300 nan 0.000 0.495 104 R N -0.259 120.303 120.500 0.102 0.000 2.090 104 R HA -0.044 4.297 4.340 0.003 0.000 0.228 104 R C 2.280 178.575 176.300 -0.009 0.000 1.110 104 R CA 0.795 56.922 56.100 0.046 0.000 0.973 104 R CB -0.519 29.791 30.300 0.018 0.000 0.869 104 R HN 0.274 nan 8.270 nan 0.000 0.440 105 L N 0.418 121.591 121.223 -0.083 0.000 2.046 105 L HA -0.192 4.149 4.340 0.003 0.000 0.208 105 L C 2.304 179.114 176.870 -0.100 0.000 1.077 105 L CA 0.784 55.492 54.840 -0.220 0.000 0.747 105 L CB -0.405 41.392 42.059 -0.438 0.000 0.896 105 L HN 0.216 nan 8.230 nan 0.000 0.432 106 L N 0.353 121.568 121.223 -0.014 0.000 2.017 106 L HA -0.102 4.240 4.340 0.003 0.000 0.208 106 L C 2.378 179.267 176.870 0.033 0.000 1.073 106 L CA 2.230 57.088 54.840 0.030 0.000 0.745 106 L CB -1.275 40.837 42.059 0.088 0.000 0.894 106 L HN 0.147 nan 8.230 nan 0.000 0.432 107 G N -0.784 108.056 108.800 0.065 0.000 2.440 107 G HA2 -0.319 3.643 3.960 0.003 0.000 0.218 107 G HA3 -0.319 3.643 3.960 0.003 0.000 0.218 107 G C 1.497 176.440 174.900 0.071 0.000 1.154 107 G CA 0.836 45.989 45.100 0.089 0.000 0.767 107 G HN 0.450 nan 8.290 nan 0.000 0.552 108 N N 0.204 118.938 118.700 0.055 0.000 2.142 108 N HA -0.075 4.666 4.740 0.003 0.000 0.186 108 N C 2.383 177.931 175.510 0.063 0.000 1.023 108 N CA 0.996 54.087 53.050 0.068 0.000 0.852 108 N CB -0.402 38.123 38.487 0.063 0.000 0.998 108 N HN 0.189 nan 8.380 nan 0.000 0.424 109 V N 1.753 121.698 119.914 0.052 0.000 2.295 109 V HA -0.185 3.937 4.120 0.003 0.000 0.246 109 V C 2.441 178.529 176.094 -0.009 0.000 1.049 109 V CA 1.024 63.352 62.300 0.046 0.000 1.024 109 V CB -0.627 31.229 31.823 0.055 0.000 0.648 109 V HN 0.205 nan 8.190 nan 0.000 0.447 110 L N 0.393 121.598 121.223 -0.029 0.000 2.034 110 L HA -0.205 4.136 4.340 0.003 0.000 0.217 110 L C 2.341 179.164 176.870 -0.079 0.000 1.077 110 L CA 2.137 56.927 54.840 -0.083 0.000 0.769 110 L CB -0.852 41.127 42.059 -0.135 0.000 0.890 110 L HN 0.146 nan 8.230 nan 0.000 0.435 111 V N -1.299 118.608 119.914 -0.012 0.000 2.407 111 V HA -0.327 3.794 4.120 0.003 0.000 0.248 111 V C 2.686 178.707 176.094 -0.123 0.000 1.055 111 V CA 1.720 64.018 62.300 -0.002 0.000 1.049 111 V CB -0.685 31.237 31.823 0.165 0.000 0.662 111 V HN 0.681 nan 8.190 nan 0.000 0.455 112 C N -0.851 118.418 119.300 -0.050 0.000 2.432 112 C HA -0.134 4.328 4.460 0.003 0.000 0.277 112 C C 2.753 177.681 174.990 -0.104 0.000 1.249 112 C CA 1.068 60.055 59.018 -0.053 0.000 1.725 112 C CB -0.780 26.959 27.740 -0.001 0.000 2.028 112 C HN 0.434 nan 8.230 nan 0.000 0.477 113 V N 0.805 120.653 119.914 -0.110 0.000 2.255 113 V HA -0.258 3.864 4.120 0.003 0.000 0.247 113 V C 2.319 178.343 176.094 -0.117 0.000 1.051 113 V CA 2.137 64.378 62.300 -0.099 0.000 1.018 113 V CB -0.612 31.122 31.823 -0.149 0.000 0.641 113 V HN 0.560 nan 8.190 nan 0.000 0.445 114 L N -0.054 121.006 121.223 -0.273 0.000 2.129 114 L HA -0.206 4.136 4.340 0.003 0.000 0.212 114 L C 2.478 179.070 176.870 -0.462 0.000 1.087 114 L CA 1.653 56.294 54.840 -0.332 0.000 0.757 114 L CB -0.630 41.139 42.059 -0.483 0.000 0.896 114 L HN 0.388 nan 8.230 nan 0.000 0.434 115 A N -1.580 120.809 122.820 -0.718 0.000 2.119 115 A HA -0.184 4.137 4.320 0.003 0.000 0.216 115 A C 1.986 179.528 177.584 -0.070 0.000 1.152 115 A CA 1.050 52.802 52.037 -0.475 0.000 0.708 115 A CB -0.626 18.197 19.000 -0.296 0.000 0.805 115 A HN 0.524 nan 8.150 nan 0.000 0.460 116 H N -1.564 117.434 119.070 -0.120 0.000 2.415 116 H HA 0.027 4.585 4.556 0.002 0.000 0.297 116 H C 1.931 177.210 175.328 -0.082 0.000 1.048 116 H CA 1.602 57.616 56.048 -0.058 0.000 1.365 116 H CB -0.127 29.621 29.762 -0.024 0.000 1.421 116 H HN 0.631 nan 8.280 nan 0.000 0.533 117 H N -1.267 117.705 119.070 -0.164 0.000 2.363 117 H HA -0.065 4.492 4.556 0.002 0.000 0.301 117 H C 0.911 175.950 175.328 -0.482 0.000 1.074 117 H CA 1.315 57.117 56.048 -0.409 0.000 1.354 117 H CB 0.162 29.543 29.762 -0.635 0.000 1.397 117 H HN 0.405 nan 8.280 nan 0.000 0.516 118 F N 0.292 120.258 119.950 0.026 0.000 2.727 118 F HA 0.182 4.710 4.527 0.002 0.000 0.302 118 F C 1.949 177.773 175.800 0.040 0.000 1.097 118 F CA 0.263 58.287 58.000 0.039 0.000 1.330 118 F CB 0.249 39.307 39.000 0.097 0.000 1.084 118 F HN 0.210 nan 8.300 nan 0.000 0.578 119 G N 2.368 111.248 108.800 0.135 0.000 2.690 119 G HA2 -0.501 3.460 3.960 0.003 0.000 0.334 119 G HA3 -0.501 3.460 3.960 0.003 0.000 0.334 119 G C 1.606 176.597 174.900 0.152 0.000 1.250 119 G CA 1.178 46.332 45.100 0.090 0.000 0.994 119 G HN 0.434 nan 8.290 nan 0.000 0.549 120 K N 0.821 121.286 120.400 0.107 0.000 2.113 120 K HA -0.107 4.215 4.320 0.003 0.000 0.208 120 K C 2.085 178.760 176.600 0.125 0.000 1.047 120 K CA 2.199 58.546 56.287 0.099 0.000 0.928 120 K CB -0.327 32.211 32.500 0.064 0.000 0.716 120 K HN 0.653 nan 8.250 nan 0.000 0.446 121 E N -0.122 120.176 120.200 0.164 0.000 2.338 121 E HA -0.102 4.250 4.350 0.003 0.000 0.197 121 E C 0.613 177.302 176.600 0.148 0.000 1.007 121 E CA 0.429 56.913 56.400 0.139 0.000 0.849 121 E CB -0.082 29.709 29.700 0.151 0.000 0.774 121 E HN 0.334 nan 8.360 nan 0.000 0.506 122 F N 1.963 121.952 119.950 0.066 0.000 2.713 122 F HA 0.056 4.585 4.527 0.002 0.000 0.294 122 F C 0.555 176.387 175.800 0.052 0.000 1.152 122 F CA -0.184 57.846 58.000 0.050 0.000 1.385 122 F CB -0.384 38.672 39.000 0.093 0.000 0.981 122 F HN -0.229 nan 8.300 nan 0.000 0.514 123 T N 0.046 114.579 114.554 -0.035 0.000 2.635 123 T HA -0.189 4.163 4.350 0.003 0.000 0.274 123 T C -1.391 173.197 174.700 -0.186 0.000 0.993 123 T CA -0.430 61.618 62.100 -0.086 0.000 1.179 123 T CB 0.213 69.039 68.868 -0.069 0.000 1.062 123 T HN 0.157 nan 8.240 nan 0.000 0.445 124 P HA -0.036 nan 4.420 nan 0.000 0.215 124 P C -1.331 175.909 177.300 -0.099 0.000 1.157 124 P CA 1.510 64.566 63.100 -0.073 0.000 0.874 124 P CB -1.041 30.646 31.700 -0.022 0.000 0.790 125 P HA -0.109 nan 4.420 nan 0.000 0.216 125 P C 1.616 178.852 177.300 -0.107 0.000 1.150 125 P CA 1.101 64.156 63.100 -0.075 0.000 0.837 125 P CB -0.525 31.142 31.700 -0.055 0.000 0.786 126 V N 0.127 119.935 119.914 -0.177 0.000 2.358 126 V HA -0.267 3.855 4.120 0.003 0.000 0.246 126 V C 2.771 178.711 176.094 -0.256 0.000 1.047 126 V CA 2.010 64.188 62.300 -0.202 0.000 1.035 126 V CB -1.333 30.311 31.823 -0.299 0.000 0.658 126 V HN 0.202 nan 8.190 nan 0.000 0.452 127 Q N 0.426 119.918 119.800 -0.513 0.000 2.020 127 Q HA -0.223 4.119 4.340 0.003 0.000 0.202 127 Q C 2.300 178.292 176.000 -0.013 0.000 0.982 127 Q CA 2.167 57.756 55.803 -0.356 0.000 0.838 127 Q CB -0.387 28.218 28.738 -0.222 0.000 0.899 127 Q HN 0.559 nan 8.270 nan 0.000 0.423 128 A N 1.179 123.976 122.820 -0.038 0.000 1.903 128 A HA -0.265 4.056 4.320 0.003 0.000 0.219 128 A C 2.364 179.962 177.584 0.023 0.000 1.191 128 A CA 2.387 54.429 52.037 0.009 0.000 0.638 128 A CB -1.333 17.661 19.000 -0.009 0.000 0.823 128 A HN 0.647 nan 8.150 nan 0.000 0.451 129 A N -1.840 120.976 122.820 -0.006 0.000 1.877 129 A HA -0.101 4.221 4.320 0.003 0.000 0.216 129 A C 2.096 179.648 177.584 -0.054 0.000 1.186 129 A CA 1.618 53.624 52.037 -0.051 0.000 0.620 129 A CB -0.856 18.081 19.000 -0.106 0.000 0.822 129 A HN 0.605 nan 8.150 nan 0.000 0.443 130 Y N 0.350 120.669 120.300 0.031 0.000 2.333 130 Y HA -0.209 4.343 4.550 0.002 0.000 0.290 130 Y C 2.818 178.786 175.900 0.114 0.000 1.144 130 Y CA 1.730 59.896 58.100 0.110 0.000 1.228 130 Y CB -0.018 38.579 38.460 0.228 0.000 0.985 130 Y HN 0.367 nan 8.280 nan 0.000 0.542 131 Q N 0.245 120.177 119.800 0.220 0.000 2.167 131 Q HA -0.158 4.183 4.340 0.003 0.000 0.202 131 Q C 1.943 178.003 176.000 0.100 0.000 0.970 131 Q CA 1.167 57.067 55.803 0.162 0.000 0.855 131 Q CB -0.164 28.650 28.738 0.126 0.000 0.911 131 Q HN 0.543 nan 8.270 nan 0.000 0.438 132 K N 0.103 120.537 120.400 0.057 0.000 2.057 132 K HA -0.058 4.264 4.320 0.003 0.000 0.206 132 K C 2.216 178.820 176.600 0.006 0.000 1.050 132 K CA 0.893 57.193 56.287 0.022 0.000 0.935 132 K CB -0.091 32.407 32.500 -0.004 0.000 0.715 132 K HN -0.037 nan 8.250 nan 0.000 0.439 133 V N 1.702 121.611 119.914 -0.009 0.000 2.295 133 V HA -0.236 3.885 4.120 0.003 0.000 0.246 133 V C 2.438 178.551 176.094 0.032 0.000 1.049 133 V CA 2.027 64.302 62.300 -0.043 0.000 1.024 133 V CB -0.315 31.424 31.823 -0.140 0.000 0.648 133 V HN 0.267 nan 8.190 nan 0.000 0.447 134 V N -0.980 119.031 119.914 0.162 0.000 2.427 134 V HA -0.089 4.033 4.120 0.003 0.000 0.248 134 V C 2.436 178.577 176.094 0.079 0.000 1.051 134 V CA 1.843 64.269 62.300 0.209 0.000 1.048 134 V CB -1.329 30.662 31.823 0.281 0.000 0.666 134 V HN 0.386 nan 8.190 nan 0.000 0.456 135 A N 1.310 124.167 122.820 0.062 0.000 1.972 135 A HA 0.037 4.359 4.320 0.003 0.000 0.219 135 A C 2.362 179.939 177.584 -0.012 0.000 1.169 135 A CA 1.913 53.967 52.037 0.028 0.000 0.635 135 A CB -1.459 17.562 19.000 0.034 0.000 0.810 135 A HN 0.753 nan 8.150 nan 0.000 0.446 136 G N -0.803 107.977 108.800 -0.032 0.000 2.422 136 G HA2 -0.047 3.914 3.960 0.003 0.000 0.218 136 G HA3 -0.047 3.914 3.960 0.003 0.000 0.218 136 G C 1.441 176.281 174.900 -0.099 0.000 1.140 136 G CA 1.164 46.231 45.100 -0.056 0.000 0.775 136 G HN 0.320 nan 8.290 nan 0.000 0.545 137 V N 1.206 121.027 119.914 -0.156 0.000 2.379 137 V HA -0.015 4.107 4.120 0.003 0.000 0.245 137 V C 3.242 179.123 176.094 -0.356 0.000 1.044 137 V CA 1.809 63.923 62.300 -0.311 0.000 1.036 137 V CB -0.504 31.052 31.823 -0.444 0.000 0.664 137 V HN 0.446 nan 8.190 nan 0.000 0.453 138 A N 0.319 123.023 122.820 -0.194 0.000 1.898 138 A HA -0.188 4.133 4.320 0.003 0.000 0.216 138 A C 2.066 179.590 177.584 -0.100 0.000 1.181 138 A CA 1.791 53.734 52.037 -0.157 0.000 0.620 138 A CB -0.606 18.416 19.000 0.037 0.000 0.819 138 A HN 0.557 nan 8.150 nan 0.000 0.442 139 N N 0.448 119.117 118.700 -0.053 0.000 2.166 139 N HA -0.090 4.651 4.740 0.003 0.000 0.186 139 N C 1.843 177.357 175.510 0.008 0.000 1.019 139 N CA 1.447 54.497 53.050 -0.001 0.000 0.856 139 N CB -0.452 38.040 38.487 0.009 0.000 0.993 139 N HN 0.478 nan 8.380 nan 0.000 0.426 140 A N 0.855 123.638 122.820 -0.062 0.000 1.897 140 A HA 0.016 4.338 4.320 0.003 0.000 0.215 140 A C 2.261 179.809 177.584 -0.061 0.000 1.181 140 A CA 0.671 52.694 52.037 -0.024 0.000 0.620 140 A CB -0.668 18.333 19.000 0.002 0.000 0.821 140 A HN 0.202 nan 8.150 nan 0.000 0.443 141 L N -1.006 120.019 121.223 -0.331 0.000 2.450 141 L HA -0.103 4.239 4.340 0.003 0.000 0.224 141 L C 2.187 179.056 176.870 -0.002 0.000 1.149 141 L CA 0.880 55.450 54.840 -0.449 0.000 0.816 141 L CB -0.053 41.263 42.059 -1.238 0.000 0.932 141 L HN 0.436 nan 8.230 nan 0.000 0.449 142 A N -2.835 120.060 122.820 0.126 0.000 2.538 142 A HA 0.014 4.336 4.320 0.003 0.000 0.269 142 A C 1.792 179.541 177.584 0.274 0.000 1.231 142 A CA -0.330 51.849 52.037 0.235 0.000 0.948 142 A CB -0.578 18.439 19.000 0.028 0.000 1.110 142 A HN 0.386 nan 8.150 nan 0.000 0.529 143 H N 0.801 119.967 119.070 0.159 0.000 2.457 143 H HA 0.041 4.598 4.556 0.002 0.000 0.294 143 H C 0.322 175.755 175.328 0.175 0.000 1.064 143 H CA 1.161 57.288 56.048 0.132 0.000 1.330 143 H CB 0.336 30.148 29.762 0.084 0.000 1.395 143 H HN 0.212 nan 8.280 nan 0.000 0.541 144 K N 0.458 120.922 120.400 0.106 0.000 2.498 144 K HA 0.059 4.380 4.320 0.003 0.000 0.207 144 K C -0.592 176.097 176.600 0.148 0.000 1.033 144 K CA -0.337 55.970 56.287 0.032 0.000 1.138 144 K CB -0.106 32.444 32.500 0.083 0.000 0.860 144 K HN 0.240 nan 8.250 nan 0.000 0.490 145 Y N 1.530 121.843 120.300 0.022 0.000 2.426 145 Y HA -0.035 4.517 4.550 0.003 0.000 0.344 145 Y C 1.210 177.135 175.900 0.042 0.000 1.256 145 Y CA 0.491 58.585 58.100 -0.010 0.000 1.451 145 Y CB 0.525 38.974 38.460 -0.017 0.000 1.342 145 Y HN 0.352 nan 8.280 nan 0.000 0.600 146 H N 0.000 119.135 119.070 0.108 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.767 29.762 0.009 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496