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 1yeo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPATQR 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 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 H N 3.173 122.227 119.070 -0.026 0.000 4.181 2 H HA 0.162 4.716 4.556 -0.003 0.000 0.216 2 H C -1.332 173.975 175.328 -0.034 0.000 1.325 2 H CA 0.569 56.601 56.048 -0.026 0.000 1.529 2 H CB 0.059 29.809 29.762 -0.019 0.000 1.761 2 H HN 0.398 nan 8.280 nan 0.000 0.727 3 L N 4.224 125.392 121.223 -0.093 0.000 2.262 3 L HA 0.096 4.434 4.340 -0.003 0.000 0.288 3 L C 0.974 177.761 176.870 -0.138 0.000 1.035 3 L CA -0.341 54.450 54.840 -0.081 0.000 0.820 3 L CB 1.481 43.487 42.059 -0.088 0.000 1.204 3 L HN 0.489 nan 8.230 nan 0.000 0.424 4 T N 1.220 115.719 114.554 -0.092 0.000 2.802 4 T HA 0.224 4.572 4.350 -0.003 0.000 0.305 4 T C -1.694 172.961 174.700 -0.075 0.000 1.053 4 T CA -1.221 60.823 62.100 -0.093 0.000 1.058 4 T CB 0.628 69.479 68.868 -0.029 0.000 0.988 4 T HN 0.388 nan 8.240 nan 0.000 0.539 5 P HA -0.093 nan 4.420 nan 0.000 0.216 5 P C 1.604 178.879 177.300 -0.043 0.000 1.153 5 P CA 0.970 64.038 63.100 -0.054 0.000 0.858 5 P CB 0.069 31.743 31.700 -0.043 0.000 0.789 6 E N -0.369 119.811 120.200 -0.034 0.000 2.152 6 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 6 E C 1.887 178.467 176.600 -0.034 0.000 0.983 6 E CA 0.912 57.296 56.400 -0.027 0.000 0.818 6 E CB -0.094 29.595 29.700 -0.018 0.000 0.758 6 E HN 0.418 nan 8.360 nan 0.000 0.467 7 E N 0.609 120.785 120.200 -0.041 0.000 2.072 7 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 7 E C 2.110 178.662 176.600 -0.080 0.000 0.985 7 E CA 1.052 57.419 56.400 -0.055 0.000 0.801 7 E CB -0.064 29.607 29.700 -0.048 0.000 0.750 7 E HN 0.030 nan 8.360 nan 0.000 0.452 8 K N 0.982 121.334 120.400 -0.080 0.000 2.057 8 K HA -0.152 4.167 4.320 -0.003 0.000 0.207 8 K C 2.327 178.886 176.600 -0.067 0.000 1.049 8 K CA 1.606 57.838 56.287 -0.092 0.000 0.931 8 K CB -0.210 32.239 32.500 -0.086 0.000 0.714 8 K HN -0.055 nan 8.250 nan 0.000 0.440 9 S N -0.273 115.401 115.700 -0.044 0.000 2.356 9 S HA -0.152 4.316 4.470 -0.003 0.000 0.223 9 S C 1.986 176.582 174.600 -0.006 0.000 1.032 9 S CA 1.342 59.529 58.200 -0.021 0.000 1.005 9 S CB -0.557 62.634 63.200 -0.016 0.000 0.867 9 S HN 0.504 nan 8.310 nan 0.000 0.449 10 A N 0.971 123.783 122.820 -0.014 0.000 1.865 10 A HA -0.055 4.264 4.320 -0.003 0.000 0.217 10 A C 2.366 179.974 177.584 0.040 0.000 1.191 10 A CA 2.023 54.063 52.037 0.005 0.000 0.623 10 A CB -1.312 17.680 19.000 -0.014 0.000 0.826 10 A HN 0.448 nan 8.150 nan 0.000 0.444 11 V N -0.491 119.399 119.914 -0.040 0.000 2.219 11 V HA -0.287 3.832 4.120 -0.003 0.000 0.248 11 V C 2.781 178.924 176.094 0.081 0.000 1.053 11 V CA 2.689 64.917 62.300 -0.121 0.000 1.009 11 V CB -1.335 30.264 31.823 -0.373 0.000 0.636 11 V HN 0.627 nan 8.190 nan 0.000 0.445 12 T N 0.000 114.574 114.554 0.033 0.000 2.684 12 T HA -0.211 4.137 4.350 -0.003 0.000 0.267 12 T C 2.025 176.819 174.700 0.157 0.000 1.036 12 T CA 1.744 63.904 62.100 0.100 0.000 1.148 12 T CB -0.552 68.335 68.868 0.032 0.000 0.863 12 T HN 0.596 nan 8.240 nan 0.000 0.436 13 A N 1.252 124.132 122.820 0.101 0.000 1.869 13 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 13 A C 2.257 179.911 177.584 0.116 0.000 1.203 13 A CA 1.910 54.001 52.037 0.091 0.000 0.638 13 A CB -1.078 17.956 19.000 0.056 0.000 0.831 13 A HN 0.436 nan 8.150 nan 0.000 0.450 14 L N -1.439 119.862 121.223 0.131 0.000 2.083 14 L HA -0.139 4.200 4.340 -0.003 0.000 0.209 14 L C 2.329 179.289 176.870 0.150 0.000 1.083 14 L CA 1.867 56.738 54.840 0.051 0.000 0.752 14 L CB -0.454 41.643 42.059 0.063 0.000 0.899 14 L HN 0.700 nan 8.230 nan 0.000 0.433 15 W N 0.110 121.484 121.300 0.123 0.000 2.402 15 W HA -0.104 4.555 4.660 -0.003 0.000 0.286 15 W C 1.879 178.472 176.519 0.124 0.000 1.221 15 W CA 1.127 58.567 57.345 0.158 0.000 1.257 15 W CB -0.266 29.308 29.460 0.190 0.000 1.120 15 W HN 0.377 nan 8.180 nan 0.000 0.551 16 G N 0.550 109.467 108.800 0.196 0.000 2.535 16 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.218 16 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.218 16 G C 1.430 176.352 174.900 0.038 0.000 1.122 16 G CA 0.453 45.612 45.100 0.098 0.000 0.769 16 G HN 0.243 nan 8.290 nan 0.000 0.549 17 K N -0.269 120.168 120.400 0.062 0.000 2.374 17 K HA 0.214 4.533 4.320 -0.003 0.000 0.196 17 K C -0.017 176.630 176.600 0.078 0.000 1.023 17 K CA -0.244 56.115 56.287 0.119 0.000 1.103 17 K CB 1.142 33.825 32.500 0.304 0.000 0.848 17 K HN 0.106 nan 8.250 nan 0.000 0.528 18 V N 2.982 122.829 119.914 -0.110 0.000 2.461 18 V HA 0.025 4.143 4.120 -0.003 0.000 0.275 18 V C 0.080 175.995 176.094 -0.299 0.000 1.047 18 V CA -0.825 61.308 62.300 -0.277 0.000 0.955 18 V CB 0.895 32.253 31.823 -0.776 0.000 0.988 18 V HN 0.223 nan 8.190 nan 0.000 0.471 19 N N 4.774 123.337 118.700 -0.229 0.000 2.415 19 N HA 0.056 4.795 4.740 -0.003 0.000 0.250 19 N C 0.885 176.280 175.510 -0.191 0.000 1.127 19 N CA 0.060 53.010 53.050 -0.167 0.000 0.945 19 N CB 1.452 39.873 38.487 -0.110 0.000 1.196 19 N HN 0.508 nan 8.380 nan 0.000 0.499 20 V N 1.242 121.058 119.914 -0.163 0.000 2.307 20 V HA -0.149 3.969 4.120 -0.003 0.000 0.245 20 V C 1.499 177.558 176.094 -0.058 0.000 1.045 20 V CA 1.492 63.723 62.300 -0.114 0.000 1.024 20 V CB -0.546 31.270 31.823 -0.012 0.000 0.651 20 V HN 0.390 nan 8.190 nan 0.000 0.449 21 D N 0.406 120.785 120.400 -0.036 0.000 2.157 21 D HA -0.257 4.382 4.640 -0.003 0.000 0.191 21 D C 2.172 178.456 176.300 -0.026 0.000 1.004 21 D CA 2.357 56.346 54.000 -0.018 0.000 0.854 21 D CB -0.201 40.590 40.800 -0.014 0.000 0.936 21 D HN 0.783 nan 8.370 nan 0.000 0.446 22 E N 0.070 120.244 120.200 -0.044 0.000 2.051 22 E HA -0.086 4.262 4.350 -0.003 0.000 0.189 22 E C 2.174 178.743 176.600 -0.051 0.000 0.979 22 E CA 0.379 56.762 56.400 -0.029 0.000 0.803 22 E CB 0.240 29.933 29.700 -0.012 0.000 0.761 22 E HN -0.008 nan 8.360 nan 0.000 0.451 23 V N 0.652 120.479 119.914 -0.144 0.000 2.515 23 V HA -0.150 3.968 4.120 -0.003 0.000 0.250 23 V C 2.307 178.346 176.094 -0.090 0.000 1.058 23 V CA 1.747 63.922 62.300 -0.208 0.000 1.064 23 V CB -0.615 30.992 31.823 -0.359 0.000 0.675 23 V HN 0.465 nan 8.190 nan 0.000 0.461 24 G N 0.201 108.971 108.800 -0.050 0.000 2.421 24 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.216 24 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.216 24 G C 1.640 176.545 174.900 0.009 0.000 1.171 24 G CA 0.928 46.026 45.100 -0.002 0.000 0.775 24 G HN 0.561 nan 8.290 nan 0.000 0.543 25 G N 0.301 109.105 108.800 0.006 0.000 2.446 25 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.217 25 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.217 25 G C 1.612 176.524 174.900 0.020 0.000 1.168 25 G CA 1.077 46.187 45.100 0.016 0.000 0.771 25 G HN 0.406 nan 8.290 nan 0.000 0.551 26 E N 0.515 120.728 120.200 0.023 0.000 2.085 26 E HA -0.138 4.211 4.350 -0.003 0.000 0.194 26 E C 2.937 179.552 176.600 0.024 0.000 0.994 26 E CA 1.127 57.549 56.400 0.036 0.000 0.801 26 E CB -0.212 29.540 29.700 0.086 0.000 0.743 26 E HN 0.364 nan 8.360 nan 0.000 0.453 27 A N 0.885 123.713 122.820 0.014 0.000 1.872 27 A HA -0.136 4.182 4.320 -0.003 0.000 0.214 27 A C 2.166 179.775 177.584 0.042 0.000 1.187 27 A CA 0.947 52.995 52.037 0.019 0.000 0.614 27 A CB -0.539 18.459 19.000 -0.003 0.000 0.826 27 A HN 0.241 nan 8.150 nan 0.000 0.442 28 L N 0.127 121.377 121.223 0.045 0.000 2.056 28 L HA 0.018 4.357 4.340 -0.003 0.000 0.207 28 L C 2.418 179.306 176.870 0.030 0.000 1.078 28 L CA 2.223 57.095 54.840 0.053 0.000 0.749 28 L CB -0.985 41.113 42.059 0.066 0.000 0.901 28 L HN 0.310 nan 8.230 nan 0.000 0.433 29 G N -0.850 107.964 108.800 0.024 0.000 2.440 29 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.218 29 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.218 29 G C 1.778 176.690 174.900 0.019 0.000 1.154 29 G CA 0.813 45.923 45.100 0.018 0.000 0.767 29 G HN 0.373 nan 8.290 nan 0.000 0.552 30 R N -0.647 119.865 120.500 0.020 0.000 2.092 30 R HA 0.041 4.379 4.340 -0.003 0.000 0.231 30 R C 2.498 178.825 176.300 0.046 0.000 1.119 30 R CA 0.924 57.029 56.100 0.008 0.000 0.970 30 R CB -0.440 29.856 30.300 -0.005 0.000 0.864 30 R HN 0.381 nan 8.270 nan 0.000 0.440 31 L N 1.119 122.400 121.223 0.097 0.000 2.012 31 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 31 L C 1.874 178.847 176.870 0.171 0.000 1.073 31 L CA 1.753 56.705 54.840 0.187 0.000 0.748 31 L CB -0.252 41.913 42.059 0.178 0.000 0.891 31 L HN 0.127 nan 8.230 nan 0.000 0.431 32 L N -1.889 119.393 121.223 0.099 0.000 2.291 32 L HA -0.119 4.220 4.340 -0.003 0.000 0.214 32 L C 2.217 179.124 176.870 0.062 0.000 1.120 32 L CA 0.374 55.270 54.840 0.094 0.000 0.799 32 L CB -0.443 41.642 42.059 0.044 0.000 0.925 32 L HN 0.138 nan 8.230 nan 0.000 0.446 33 V N -1.167 118.761 119.914 0.023 0.000 2.379 33 V HA -0.126 3.993 4.120 -0.003 0.000 0.243 33 V C 2.251 178.302 176.094 -0.072 0.000 1.035 33 V CA 1.044 63.334 62.300 -0.017 0.000 1.035 33 V CB 0.294 32.099 31.823 -0.030 0.000 0.673 33 V HN 0.151 nan 8.190 nan 0.000 0.457 34 V N -1.469 118.361 119.914 -0.140 0.000 2.548 34 V HA -0.091 4.028 4.120 -0.003 0.000 0.249 34 V C 0.754 176.520 176.094 -0.547 0.000 1.055 34 V CA 1.238 63.314 62.300 -0.374 0.000 1.065 34 V CB -0.600 30.900 31.823 -0.538 0.000 0.681 34 V HN 0.600 nan 8.190 nan 0.000 0.462 35 Y N -0.547 119.774 120.300 0.036 0.000 2.747 35 Y HA 0.405 4.953 4.550 -0.003 0.000 0.362 35 Y C -1.889 174.046 175.900 0.059 0.000 1.026 35 Y CA -2.876 55.252 58.100 0.047 0.000 1.135 35 Y CB 0.427 38.922 38.460 0.059 0.000 1.175 35 Y HN 0.174 nan 8.280 nan 0.000 0.643 36 P HA -0.218 nan 4.420 nan 0.000 0.221 36 P C 1.507 178.867 177.300 0.101 0.000 1.145 36 P CA 1.675 64.830 63.100 0.092 0.000 0.795 36 P CB 0.374 32.101 31.700 0.045 0.000 0.775 37 A N -0.129 122.760 122.820 0.114 0.000 2.024 37 A HA -0.168 4.150 4.320 -0.003 0.000 0.220 37 A C 1.992 179.634 177.584 0.097 0.000 1.164 37 A CA 2.135 54.217 52.037 0.075 0.000 0.643 37 A CB -1.899 17.147 19.000 0.077 0.000 0.806 37 A HN 0.359 nan 8.150 nan 0.000 0.451 38 T N -2.671 112.009 114.554 0.211 0.000 3.361 38 T HA 0.073 4.421 4.350 -0.003 0.000 0.251 38 T C 1.182 176.124 174.700 0.404 0.000 1.131 38 T CA 0.886 63.204 62.100 0.363 0.000 1.001 38 T CB -0.193 68.904 68.868 0.382 0.000 1.003 38 T HN 0.621 nan 8.240 nan 0.000 0.558 39 Q N 0.641 120.567 119.800 0.211 0.000 2.402 39 Q HA 0.114 4.452 4.340 -0.003 0.000 0.206 39 Q C 2.421 178.442 176.000 0.035 0.000 0.919 39 Q CA 0.112 56.034 55.803 0.198 0.000 0.923 39 Q CB 0.068 28.871 28.738 0.108 0.000 1.048 39 Q HN 0.737 nan 8.270 nan 0.000 0.515 40 R N -0.221 120.174 120.500 -0.176 0.000 2.241 40 R HA -0.097 4.242 4.340 -0.003 0.000 0.224 40 R C 0.769 176.721 176.300 -0.580 0.000 1.101 40 R CA 1.282 57.131 56.100 -0.418 0.000 0.995 40 R CB -0.283 29.679 30.300 -0.563 0.000 0.870 40 R HN 0.122 nan 8.270 nan 0.000 0.463 41 F N -0.396 119.404 119.950 -0.250 0.000 2.776 41 F HA 0.268 4.794 4.527 -0.000 0.000 0.300 41 F C 0.338 175.557 175.800 -0.967 0.000 1.116 41 F CA -0.153 57.484 58.000 -0.606 0.000 1.375 41 F CB 0.386 38.906 39.000 -0.800 0.000 1.109 41 F HN -0.117 nan 8.300 nan 0.000 0.585 42 F N -0.207 119.643 119.950 -0.166 0.000 2.841 42 F HA 0.211 4.736 4.527 -0.003 0.000 0.358 42 F C 1.439 177.068 175.800 -0.285 0.000 1.261 42 F CA -0.898 56.823 58.000 -0.465 0.000 1.233 42 F CB -0.629 37.921 39.000 -0.750 0.000 1.008 42 F HN -0.002 nan 8.300 nan 0.000 0.507 43 E N -0.371 119.801 120.200 -0.047 0.000 2.209 43 E HA -0.218 4.131 4.350 -0.003 0.000 0.196 43 E C 1.990 178.630 176.600 0.067 0.000 0.993 43 E CA 1.537 57.943 56.400 0.011 0.000 0.819 43 E CB -0.323 29.365 29.700 -0.020 0.000 0.745 43 E HN 0.402 nan 8.360 nan 0.000 0.477 44 S N 0.079 115.825 115.700 0.076 0.000 2.555 44 S HA -0.037 4.431 4.470 -0.003 0.000 0.230 44 S C 1.275 176.089 174.600 0.357 0.000 0.978 44 S CA 0.009 58.310 58.200 0.168 0.000 0.934 44 S CB -0.349 62.946 63.200 0.159 0.000 0.766 44 S HN 0.168 nan 8.310 nan 0.000 0.533 45 F N 2.655 122.662 119.950 0.094 0.000 2.802 45 F HA 0.381 4.906 4.527 -0.002 0.000 0.300 45 F C 1.991 177.820 175.800 0.048 0.000 1.168 45 F CA -0.490 57.553 58.000 0.072 0.000 1.433 45 F CB -0.809 38.236 39.000 0.074 0.000 1.115 45 F HN 0.493 nan 8.300 nan 0.000 0.582 46 G N 0.363 109.296 108.800 0.221 0.000 2.545 46 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.240 46 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.240 46 G C -0.611 174.354 174.900 0.108 0.000 1.172 46 G CA -0.160 45.016 45.100 0.127 0.000 0.949 46 G HN 0.295 nan 8.290 nan 0.000 0.574 47 D N 1.197 121.645 120.400 0.080 0.000 2.317 47 D HA 0.533 5.171 4.640 -0.003 0.000 0.252 47 D C 1.067 177.408 176.300 0.068 0.000 1.174 47 D CA -0.084 53.953 54.000 0.061 0.000 0.866 47 D CB 0.357 41.182 40.800 0.041 0.000 1.127 47 D HN 0.502 nan 8.370 nan 0.000 0.467 48 L N 3.115 124.376 121.223 0.062 0.000 3.289 48 L HA 0.130 4.469 4.340 -0.003 0.000 0.291 48 L C 1.630 178.524 176.870 0.039 0.000 1.279 48 L CA -0.211 54.665 54.840 0.060 0.000 1.025 48 L CB 0.225 42.331 42.059 0.078 0.000 1.413 48 L HN 0.389 nan 8.230 nan 0.000 0.593 49 S N -1.511 114.207 115.700 0.030 0.000 2.406 49 S HA -0.024 4.444 4.470 -0.003 0.000 0.228 49 S C 1.097 175.705 174.600 0.013 0.000 1.020 49 S CA 0.838 59.049 58.200 0.019 0.000 0.965 49 S CB -0.345 62.865 63.200 0.016 0.000 0.798 49 S HN 0.516 nan 8.310 nan 0.000 0.488 50 T N -2.480 112.081 114.554 0.012 0.000 2.888 50 T HA 0.591 4.940 4.350 -0.003 0.000 0.288 50 T C -2.682 172.021 174.700 0.004 0.000 1.063 50 T CA -1.883 60.219 62.100 0.004 0.000 1.010 50 T CB 1.381 70.250 68.868 0.002 0.000 1.214 50 T HN -0.200 nan 8.240 nan 0.000 0.533 51 P HA -0.025 nan 4.420 nan 0.000 0.215 51 P C 1.006 178.304 177.300 -0.004 0.000 1.153 51 P CA 1.033 64.129 63.100 -0.008 0.000 0.853 51 P CB 0.015 31.705 31.700 -0.017 0.000 0.788 52 D N -0.509 119.889 120.400 -0.003 0.000 2.117 52 D HA -0.103 4.535 4.640 -0.003 0.000 0.198 52 D C 1.997 178.299 176.300 0.003 0.000 0.982 52 D CA 1.474 55.473 54.000 -0.002 0.000 0.828 52 D CB -0.642 40.156 40.800 -0.003 0.000 0.967 52 D HN 0.062 nan 8.370 nan 0.000 0.464 53 A N 0.828 123.652 122.820 0.007 0.000 1.978 53 A HA -0.142 4.177 4.320 -0.003 0.000 0.220 53 A C 2.526 180.123 177.584 0.021 0.000 1.170 53 A CA 1.240 53.286 52.037 0.015 0.000 0.636 53 A CB -0.561 18.450 19.000 0.019 0.000 0.810 53 A HN 0.150 nan 8.150 nan 0.000 0.448 54 V N -0.555 119.371 119.914 0.021 0.000 2.331 54 V HA -0.163 3.956 4.120 -0.003 0.000 0.242 54 V C 2.555 178.660 176.094 0.018 0.000 1.034 54 V CA 1.661 63.978 62.300 0.028 0.000 1.027 54 V CB -0.524 31.314 31.823 0.025 0.000 0.667 54 V HN 0.465 nan 8.190 nan 0.000 0.457 55 M N 0.625 120.230 119.600 0.009 0.000 2.279 55 M HA -0.044 4.434 4.480 -0.003 0.000 0.264 55 M C 1.982 178.283 176.300 0.002 0.000 1.062 55 M CA 1.832 57.135 55.300 0.004 0.000 1.099 55 M CB -1.524 31.076 32.600 -0.001 0.000 1.394 55 M HN 0.435 nan 8.290 nan 0.000 0.426 56 G N -0.529 108.271 108.800 0.000 0.000 3.126 56 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.224 56 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.224 56 G C 0.572 175.465 174.900 -0.011 0.000 1.142 56 G CA -0.302 44.795 45.100 -0.005 0.000 0.759 56 G HN 0.369 nan 8.290 nan 0.000 0.550 57 N N 1.561 120.256 118.700 -0.009 0.000 2.434 57 N HA 0.072 4.810 4.740 -0.003 0.000 0.268 57 N C -1.407 174.068 175.510 -0.058 0.000 1.256 57 N CA -1.273 51.763 53.050 -0.023 0.000 0.914 57 N CB 1.931 40.417 38.487 -0.002 0.000 1.088 57 N HN -0.073 nan 8.380 nan 0.000 0.478 58 P HA -0.106 nan 4.420 nan 0.000 0.219 58 P C 0.700 177.916 177.300 -0.140 0.000 1.146 58 P CA 1.393 64.446 63.100 -0.077 0.000 0.808 58 P CB 0.370 32.034 31.700 -0.060 0.000 0.779 59 K N -0.831 119.424 120.400 -0.242 0.000 2.167 59 K HA 0.003 4.321 4.320 -0.003 0.000 0.203 59 K C 1.932 178.171 176.600 -0.601 0.000 1.052 59 K CA 0.704 56.685 56.287 -0.509 0.000 0.956 59 K CB -0.461 31.579 32.500 -0.767 0.000 0.735 59 K HN -0.010 nan 8.250 nan 0.000 0.451 60 V N 2.033 121.752 119.914 -0.326 0.000 2.307 60 V HA -0.246 3.872 4.120 -0.003 0.000 0.245 60 V C 1.998 178.081 176.094 -0.018 0.000 1.045 60 V CA 1.698 63.953 62.300 -0.075 0.000 1.024 60 V CB -0.318 31.517 31.823 0.021 0.000 0.651 60 V HN 0.275 nan 8.190 nan 0.000 0.449 61 K N 0.363 120.738 120.400 -0.042 0.000 2.026 61 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 61 K C 2.323 178.921 176.600 -0.004 0.000 1.048 61 K CA 1.546 57.824 56.287 -0.014 0.000 0.929 61 K CB -0.470 32.017 32.500 -0.021 0.000 0.713 61 K HN 0.463 nan 8.250 nan 0.000 0.439 62 A N 1.015 123.819 122.820 -0.027 0.000 1.902 62 A HA -0.236 4.083 4.320 -0.003 0.000 0.217 62 A C 1.982 179.604 177.584 0.064 0.000 1.181 62 A CA 1.888 53.926 52.037 0.002 0.000 0.623 62 A CB -0.745 18.239 19.000 -0.026 0.000 0.818 62 A HN 0.370 nan 8.150 nan 0.000 0.443 63 H N -0.570 118.498 119.070 -0.003 0.000 2.357 63 H HA 0.040 4.594 4.556 -0.002 0.000 0.301 63 H C 2.193 177.595 175.328 0.124 0.000 1.082 63 H CA 1.629 57.749 56.048 0.120 0.000 1.342 63 H CB -0.517 29.417 29.762 0.287 0.000 1.389 63 H HN 0.352 nan 8.280 nan 0.000 0.511 64 G N 0.546 109.397 108.800 0.085 0.000 2.442 64 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.219 64 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.219 64 G C 1.690 176.598 174.900 0.014 0.000 1.141 64 G CA 0.979 46.102 45.100 0.038 0.000 0.763 64 G HN 0.501 nan 8.290 nan 0.000 0.554 65 K N 0.524 120.933 120.400 0.016 0.000 2.057 65 K HA -0.046 4.272 4.320 -0.003 0.000 0.206 65 K C 2.378 178.996 176.600 0.030 0.000 1.050 65 K CA 1.414 57.717 56.287 0.026 0.000 0.935 65 K CB -0.259 32.254 32.500 0.022 0.000 0.715 65 K HN 0.231 nan 8.250 nan 0.000 0.439 66 K N 0.397 120.792 120.400 -0.008 0.000 2.020 66 K HA -0.145 4.174 4.320 -0.003 0.000 0.212 66 K C 2.010 178.610 176.600 -0.001 0.000 1.050 66 K CA 1.873 58.149 56.287 -0.019 0.000 0.929 66 K CB -0.106 32.333 32.500 -0.102 0.000 0.714 66 K HN 0.037 nan 8.250 nan 0.000 0.443 67 V N 1.669 121.548 119.914 -0.057 0.000 2.343 67 V HA -0.262 3.856 4.120 -0.003 0.000 0.247 67 V C 2.315 178.510 176.094 0.169 0.000 1.051 67 V CA 1.365 63.693 62.300 0.047 0.000 1.036 67 V CB -0.368 31.479 31.823 0.041 0.000 0.654 67 V HN 0.385 nan 8.190 nan 0.000 0.451 68 L N 0.578 121.896 121.223 0.157 0.000 2.141 68 L HA -0.088 4.250 4.340 -0.003 0.000 0.209 68 L C 2.550 179.628 176.870 0.345 0.000 1.094 68 L CA 2.231 57.229 54.840 0.264 0.000 0.763 68 L CB -1.640 40.530 42.059 0.185 0.000 0.908 68 L HN 0.479 nan 8.230 nan 0.000 0.437 69 G N -0.755 108.181 108.800 0.227 0.000 2.422 69 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 69 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 69 G C 1.697 176.720 174.900 0.205 0.000 1.146 69 G CA 0.822 46.046 45.100 0.207 0.000 0.769 69 G HN 0.498 nan 8.290 nan 0.000 0.547 70 A N 0.033 122.979 122.820 0.210 0.000 1.968 70 A HA 0.191 4.510 4.320 -0.003 0.000 0.217 70 A C 2.114 179.869 177.584 0.285 0.000 1.169 70 A CA 1.146 53.308 52.037 0.208 0.000 0.638 70 A CB -0.457 18.703 19.000 0.265 0.000 0.812 70 A HN 0.328 nan 8.150 nan 0.000 0.446 71 F N 1.135 121.205 119.950 0.200 0.000 2.095 71 F HA -0.185 4.340 4.527 -0.003 0.000 0.298 71 F C 2.683 178.499 175.800 0.027 0.000 1.104 71 F CA 1.906 59.994 58.000 0.146 0.000 1.232 71 F CB -0.221 38.841 39.000 0.104 0.000 0.987 71 F HN 0.209 nan 8.300 nan 0.000 0.475 72 S N 0.212 116.086 115.700 0.289 0.000 2.359 72 S HA -0.255 4.213 4.470 -0.003 0.000 0.223 72 S C 1.684 176.280 174.600 -0.006 0.000 1.039 72 S CA 1.625 59.925 58.200 0.166 0.000 1.042 72 S CB -0.578 62.840 63.200 0.364 0.000 0.915 72 S HN 0.459 nan 8.310 nan 0.000 0.439 73 D N 0.974 121.378 120.400 0.006 0.000 2.116 73 D HA -0.117 4.522 4.640 -0.003 0.000 0.193 73 D C 2.173 178.423 176.300 -0.084 0.000 0.998 73 D CA 1.398 55.378 54.000 -0.033 0.000 0.836 73 D CB -0.929 39.812 40.800 -0.099 0.000 0.951 73 D HN 0.482 nan 8.370 nan 0.000 0.449 74 G N 1.437 110.109 108.800 -0.213 0.000 2.529 74 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.219 74 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.219 74 G C 1.814 176.582 174.900 -0.221 0.000 1.177 74 G CA 0.645 45.613 45.100 -0.220 0.000 0.773 74 G HN 0.282 nan 8.290 nan 0.000 0.573 75 L N 0.654 121.683 121.223 -0.323 0.000 2.187 75 L HA -0.052 4.286 4.340 -0.003 0.000 0.213 75 L C 3.083 179.807 176.870 -0.244 0.000 1.100 75 L CA 0.794 55.437 54.840 -0.328 0.000 0.765 75 L CB -0.252 41.525 42.059 -0.470 0.000 0.904 75 L HN 0.344 nan 8.230 nan 0.000 0.437 76 A N -1.706 120.963 122.820 -0.252 0.000 2.238 76 A HA -0.015 4.304 4.320 -0.003 0.000 0.208 76 A C 0.365 177.548 177.584 -0.670 0.000 1.177 76 A CA 0.400 52.195 52.037 -0.403 0.000 0.804 76 A CB -0.538 18.201 19.000 -0.435 0.000 0.823 76 A HN 0.568 nan 8.150 nan 0.000 0.482 77 H N -1.747 117.230 119.070 -0.154 0.000 3.186 77 H HA 0.259 4.814 4.556 -0.003 0.000 0.219 77 H C 0.668 175.910 175.328 -0.144 0.000 1.393 77 H CA -0.411 55.549 56.048 -0.145 0.000 1.183 77 H CB 0.006 29.664 29.762 -0.174 0.000 2.346 77 H HN 0.208 nan 8.280 nan 0.000 0.535 78 L N -0.224 120.959 121.223 -0.067 0.000 2.351 78 L HA -0.172 4.166 4.340 -0.003 0.000 0.220 78 L C 0.632 177.468 176.870 -0.057 0.000 1.127 78 L CA 1.718 56.507 54.840 -0.085 0.000 0.786 78 L CB 0.102 42.090 42.059 -0.117 0.000 0.914 78 L HN 0.443 nan 8.230 nan 0.000 0.443 79 D N -1.589 118.790 120.400 -0.036 0.000 2.369 79 D HA -0.008 4.630 4.640 -0.003 0.000 0.211 79 D C 0.431 176.713 176.300 -0.031 0.000 1.077 79 D CA 0.145 54.124 54.000 -0.035 0.000 0.842 79 D CB 0.287 41.065 40.800 -0.037 0.000 0.947 79 D HN 0.048 nan 8.370 nan 0.000 0.509 80 N N 0.407 119.088 118.700 -0.030 0.000 2.664 80 N HA 0.152 4.891 4.740 -0.003 0.000 0.287 80 N C 0.419 175.876 175.510 -0.088 0.000 1.869 80 N CA -0.013 52.999 53.050 -0.063 0.000 0.832 80 N CB 0.141 38.577 38.487 -0.086 0.000 1.293 80 N HN -0.038 nan 8.380 nan 0.000 0.498 81 L N 0.090 121.286 121.223 -0.046 0.000 2.093 81 L HA -0.071 4.268 4.340 -0.003 0.000 0.208 81 L C 2.030 178.914 176.870 0.024 0.000 1.085 81 L CA 1.008 55.857 54.840 0.014 0.000 0.755 81 L CB -0.097 41.994 42.059 0.053 0.000 0.904 81 L HN 0.318 nan 8.230 nan 0.000 0.435 82 K N -0.015 120.353 120.400 -0.053 0.000 2.057 82 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 82 K C 2.134 178.630 176.600 -0.173 0.000 1.049 82 K CA 1.414 57.613 56.287 -0.147 0.000 0.931 82 K CB -0.458 31.887 32.500 -0.259 0.000 0.714 82 K HN 0.393 nan 8.250 nan 0.000 0.440 83 G N 0.803 109.504 108.800 -0.166 0.000 2.404 83 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.215 83 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.215 83 G C 1.500 176.276 174.900 -0.207 0.000 1.174 83 G CA 1.167 46.163 45.100 -0.174 0.000 0.780 83 G HN 0.198 nan 8.290 nan 0.000 0.537 84 T N 0.983 115.363 114.554 -0.289 0.000 2.699 84 T HA -0.123 4.226 4.350 -0.003 0.000 0.268 84 T C 1.641 176.059 174.700 -0.469 0.000 1.036 84 T CA 1.101 62.925 62.100 -0.461 0.000 1.147 84 T CB -0.283 68.205 68.868 -0.634 0.000 0.862 84 T HN 0.216 nan 8.240 nan 0.000 0.446 85 F N 0.512 120.366 119.950 -0.160 0.000 2.664 85 F HA 0.543 5.069 4.527 -0.002 0.000 0.303 85 F C 1.977 177.710 175.800 -0.111 0.000 1.092 85 F CA -0.849 57.065 58.000 -0.143 0.000 1.305 85 F CB -0.536 38.356 39.000 -0.180 0.000 1.054 85 F HN 0.087 nan 8.300 nan 0.000 0.565 86 A N 0.269 123.093 122.820 0.007 0.000 1.883 86 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 86 A C 2.398 180.006 177.584 0.040 0.000 1.186 86 A CA 2.552 54.591 52.037 0.003 0.000 0.624 86 A CB -1.261 17.707 19.000 -0.053 0.000 0.822 86 A HN 0.391 nan 8.150 nan 0.000 0.444 87 T N -2.374 112.194 114.554 0.023 0.000 2.821 87 T HA -0.064 4.285 4.350 -0.003 0.000 0.267 87 T C 1.652 176.403 174.700 0.084 0.000 1.046 87 T CA 1.343 63.467 62.100 0.039 0.000 1.139 87 T CB -0.339 68.539 68.868 0.017 0.000 0.871 87 T HN 0.072 nan 8.240 nan 0.000 0.454 88 L N 1.551 122.846 121.223 0.119 0.000 2.141 88 L HA 0.110 4.448 4.340 -0.003 0.000 0.209 88 L C 2.925 179.918 176.870 0.206 0.000 1.094 88 L CA 1.115 56.072 54.840 0.195 0.000 0.763 88 L CB -1.467 40.719 42.059 0.211 0.000 0.908 88 L HN 0.404 nan 8.230 nan 0.000 0.437 89 S N -0.766 115.006 115.700 0.121 0.000 2.348 89 S HA -0.210 4.258 4.470 -0.003 0.000 0.221 89 S C 1.940 176.601 174.600 0.102 0.000 1.033 89 S CA 1.476 59.761 58.200 0.141 0.000 1.010 89 S CB -0.067 63.230 63.200 0.162 0.000 0.891 89 S HN 0.490 nan 8.310 nan 0.000 0.442 90 E N 0.057 120.297 120.200 0.067 0.000 2.085 90 E HA -0.165 4.183 4.350 -0.003 0.000 0.194 90 E C 2.101 178.679 176.600 -0.036 0.000 0.994 90 E CA 1.304 57.706 56.400 0.005 0.000 0.801 90 E CB -0.262 29.465 29.700 0.045 0.000 0.743 90 E HN 0.425 nan 8.360 nan 0.000 0.453 91 L N 0.459 121.700 121.223 0.030 0.000 1.994 91 L HA -0.213 4.126 4.340 -0.003 0.000 0.208 91 L C 2.073 178.897 176.870 -0.077 0.000 1.071 91 L CA 1.996 56.830 54.840 -0.011 0.000 0.745 91 L CB -0.372 41.711 42.059 0.038 0.000 0.892 91 L HN 0.110 nan 8.230 nan 0.000 0.431 92 H N -1.870 117.175 119.070 -0.042 0.000 2.387 92 H HA -0.194 4.360 4.556 -0.003 0.000 0.299 92 H C 2.366 177.600 175.328 -0.156 0.000 1.090 92 H CA 1.799 57.853 56.048 0.010 0.000 1.332 92 H CB -0.741 29.197 29.762 0.294 0.000 1.386 92 H HN 0.584 nan 8.280 nan 0.000 0.516 93 C N 0.485 119.559 119.300 -0.378 0.000 2.610 93 C HA -0.113 4.346 4.460 -0.003 0.000 0.285 93 C C 2.346 177.069 174.990 -0.446 0.000 1.267 93 C CA 1.232 59.743 59.018 -0.845 0.000 1.716 93 C CB -0.561 26.306 27.740 -1.456 0.000 2.117 93 C HN 0.554 nan 8.230 nan 0.000 0.481 94 D N -0.051 120.150 120.400 -0.331 0.000 2.183 94 D HA -0.061 4.578 4.640 -0.003 0.000 0.203 94 D C 2.111 178.214 176.300 -0.327 0.000 0.969 94 D CA 1.291 55.169 54.000 -0.203 0.000 0.842 94 D CB -0.242 40.527 40.800 -0.052 0.000 0.957 94 D HN 0.501 nan 8.370 nan 0.000 0.484 95 K N -0.560 119.609 120.400 -0.386 0.000 2.287 95 K HA 0.264 4.583 4.320 -0.003 0.000 0.199 95 K C 1.926 178.178 176.600 -0.579 0.000 1.061 95 K CA 0.088 56.142 56.287 -0.387 0.000 0.976 95 K CB 0.554 32.943 32.500 -0.185 0.000 0.898 95 K HN -0.009 nan 8.250 nan 0.000 0.492 96 L N -0.035 120.876 121.223 -0.520 0.000 2.513 96 L HA 0.130 4.468 4.340 -0.003 0.000 0.222 96 L C -0.390 176.347 176.870 -0.222 0.000 1.096 96 L CA -0.044 54.587 54.840 -0.348 0.000 0.857 96 L CB -0.198 41.671 42.059 -0.318 0.000 1.026 96 L HN 0.356 nan 8.230 nan 0.000 0.469 97 H N -0.560 118.500 119.070 -0.016 0.000 2.692 97 H HA -0.101 4.454 4.556 -0.002 0.000 0.316 97 H C -0.310 175.077 175.328 0.099 0.000 1.176 97 H CA 0.118 56.193 56.048 0.045 0.000 1.142 97 H CB -2.168 27.634 29.762 0.066 0.000 1.475 97 H HN 0.067 nan 8.280 nan 0.000 0.423 98 V N 1.407 121.355 119.914 0.056 0.000 2.406 98 V HA 0.040 4.159 4.120 -0.003 0.000 0.272 98 V C 1.050 177.101 176.094 -0.072 0.000 1.043 98 V CA -0.574 61.601 62.300 -0.208 0.000 0.915 98 V CB 1.812 33.406 31.823 -0.381 0.000 0.988 98 V HN 0.306 nan 8.190 nan 0.000 0.466 99 D N 7.507 127.851 120.400 -0.093 0.000 2.434 99 D HA 0.073 4.712 4.640 -0.003 0.000 0.252 99 D C -1.489 174.499 176.300 -0.519 0.000 1.185 99 D CA -1.611 52.284 54.000 -0.176 0.000 0.886 99 D CB 1.829 42.592 40.800 -0.061 0.000 1.148 99 D HN 0.234 nan 8.370 nan 0.000 0.483 100 P HA -0.140 nan 4.420 nan 0.000 0.221 100 P C 0.990 177.918 177.300 -0.620 0.000 1.145 100 P CA 0.770 63.294 63.100 -0.959 0.000 0.795 100 P CB 0.312 31.632 31.700 -0.634 0.000 0.775 101 E N 0.264 120.237 120.200 -0.379 0.000 2.171 101 E HA -0.212 4.136 4.350 -0.003 0.000 0.197 101 E C 1.435 177.888 176.600 -0.246 0.000 0.997 101 E CA 1.498 57.757 56.400 -0.235 0.000 0.810 101 E CB -1.077 28.527 29.700 -0.160 0.000 0.738 101 E HN 0.314 nan 8.360 nan 0.000 0.467 102 N N -1.050 117.445 118.700 -0.342 0.000 2.364 102 N HA -0.115 4.623 4.740 -0.003 0.000 0.183 102 N C 1.001 176.427 175.510 -0.141 0.000 1.022 102 N CA 0.874 53.778 53.050 -0.244 0.000 0.883 102 N CB -0.146 38.209 38.487 -0.221 0.000 0.965 102 N HN 0.147 nan 8.380 nan 0.000 0.438 103 F N 1.107 121.002 119.950 -0.091 0.000 2.234 103 F HA -0.007 4.519 4.527 -0.002 0.000 0.299 103 F C 2.042 177.804 175.800 -0.063 0.000 1.087 103 F CA 0.751 58.700 58.000 -0.085 0.000 1.340 103 F CB -0.489 38.432 39.000 -0.132 0.000 1.031 103 F HN 0.003 nan 8.300 nan 0.000 0.500 104 R N 0.078 120.615 120.500 0.062 0.000 2.115 104 R HA -0.037 4.301 4.340 -0.003 0.000 0.226 104 R C 2.167 178.459 176.300 -0.014 0.000 1.100 104 R CA 0.921 57.035 56.100 0.024 0.000 0.980 104 R CB -0.607 29.685 30.300 -0.013 0.000 0.875 104 R HN 0.309 nan 8.270 nan 0.000 0.445 105 L N 0.480 121.652 121.223 -0.084 0.000 2.017 105 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 105 L C 2.382 179.231 176.870 -0.034 0.000 1.073 105 L CA 0.751 55.480 54.840 -0.184 0.000 0.745 105 L CB -0.481 41.332 42.059 -0.410 0.000 0.894 105 L HN 0.170 nan 8.230 nan 0.000 0.432 106 L N 0.490 121.739 121.223 0.043 0.000 2.046 106 L HA -0.072 4.267 4.340 -0.003 0.000 0.208 106 L C 2.354 179.270 176.870 0.076 0.000 1.077 106 L CA 2.125 57.021 54.840 0.094 0.000 0.747 106 L CB -1.232 40.911 42.059 0.140 0.000 0.896 106 L HN 0.142 nan 8.230 nan 0.000 0.432 107 G N -0.644 108.207 108.800 0.085 0.000 2.440 107 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.218 107 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.218 107 G C 1.450 176.401 174.900 0.085 0.000 1.154 107 G CA 0.897 46.053 45.100 0.094 0.000 0.767 107 G HN 0.468 nan 8.290 nan 0.000 0.552 108 N N 0.222 118.968 118.700 0.077 0.000 2.216 108 N HA -0.060 4.678 4.740 -0.003 0.000 0.183 108 N C 2.327 177.890 175.510 0.089 0.000 1.017 108 N CA 0.837 53.940 53.050 0.088 0.000 0.861 108 N CB -0.460 38.077 38.487 0.083 0.000 0.986 108 N HN 0.174 nan 8.380 nan 0.000 0.428 109 V N 1.436 121.412 119.914 0.103 0.000 2.392 109 V HA -0.171 3.948 4.120 -0.003 0.000 0.249 109 V C 2.311 178.427 176.094 0.036 0.000 1.059 109 V CA 0.985 63.344 62.300 0.098 0.000 1.051 109 V CB -0.439 31.468 31.823 0.139 0.000 0.658 109 V HN 0.187 nan 8.190 nan 0.000 0.455 110 L N -0.446 120.787 121.223 0.017 0.000 2.141 110 L HA -0.089 4.249 4.340 -0.003 0.000 0.209 110 L C 2.279 179.118 176.870 -0.052 0.000 1.094 110 L CA 1.611 56.430 54.840 -0.036 0.000 0.763 110 L CB -0.266 41.735 42.059 -0.097 0.000 0.908 110 L HN 0.119 nan 8.230 nan 0.000 0.437 111 V N -1.510 118.404 119.914 0.001 0.000 2.358 111 V HA -0.324 3.795 4.120 -0.003 0.000 0.246 111 V C 2.554 178.555 176.094 -0.155 0.000 1.047 111 V CA 1.798 64.091 62.300 -0.012 0.000 1.035 111 V CB -0.636 31.279 31.823 0.152 0.000 0.658 111 V HN 0.606 nan 8.190 nan 0.000 0.452 112 C N -0.652 118.615 119.300 -0.056 0.000 2.413 112 C HA -0.126 4.332 4.460 -0.003 0.000 0.276 112 C C 2.759 177.701 174.990 -0.081 0.000 1.248 112 C CA 0.894 59.874 59.018 -0.063 0.000 1.742 112 C CB -0.894 26.837 27.740 -0.014 0.000 2.017 112 C HN 0.437 nan 8.230 nan 0.000 0.481 113 V N 0.779 120.658 119.914 -0.059 0.000 2.358 113 V HA -0.199 3.920 4.120 -0.003 0.000 0.246 113 V C 2.359 178.457 176.094 0.007 0.000 1.047 113 V CA 1.767 64.080 62.300 0.022 0.000 1.035 113 V CB -0.564 31.265 31.823 0.009 0.000 0.658 113 V HN 0.555 nan 8.190 nan 0.000 0.452 114 L N 0.058 121.162 121.223 -0.199 0.000 2.042 114 L HA -0.196 4.143 4.340 -0.003 0.000 0.210 114 L C 2.697 179.345 176.870 -0.371 0.000 1.076 114 L CA 1.682 56.358 54.840 -0.272 0.000 0.749 114 L CB -0.797 40.904 42.059 -0.596 0.000 0.893 114 L HN 0.383 nan 8.230 nan 0.000 0.432 115 A N -1.332 121.087 122.820 -0.669 0.000 1.930 115 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 115 A C 2.236 179.805 177.584 -0.026 0.000 1.175 115 A CA 1.441 53.215 52.037 -0.438 0.000 0.627 115 A CB -0.865 17.962 19.000 -0.290 0.000 0.815 115 A HN 0.506 nan 8.150 nan 0.000 0.443 116 H N -1.714 117.302 119.070 -0.090 0.000 2.357 116 H HA -0.135 4.419 4.556 -0.002 0.000 0.301 116 H C 1.970 177.250 175.328 -0.080 0.000 1.082 116 H CA 1.657 57.670 56.048 -0.057 0.000 1.342 116 H CB -0.119 29.617 29.762 -0.044 0.000 1.389 116 H HN 0.658 nan 8.280 nan 0.000 0.511 117 H N -1.173 117.794 119.070 -0.172 0.000 2.395 117 H HA -0.085 4.469 4.556 -0.003 0.000 0.299 117 H C 1.301 176.343 175.328 -0.477 0.000 1.070 117 H CA 1.214 57.032 56.048 -0.383 0.000 1.356 117 H CB 0.159 29.663 29.762 -0.430 0.000 1.401 117 H HN 0.353 nan 8.280 nan 0.000 0.524 118 F N -0.268 119.681 119.950 -0.003 0.000 2.704 118 F HA 0.178 4.703 4.527 -0.003 0.000 0.304 118 F C 1.975 177.795 175.800 0.032 0.000 1.094 118 F CA 0.410 58.425 58.000 0.025 0.000 1.275 118 F CB 0.331 39.383 39.000 0.086 0.000 1.073 118 F HN 0.184 nan 8.300 nan 0.000 0.586 119 G N 2.110 110.995 108.800 0.142 0.000 2.702 119 G HA2 -0.472 3.486 3.960 -0.003 0.000 0.342 119 G HA3 -0.472 3.486 3.960 -0.003 0.000 0.342 119 G C 1.497 176.502 174.900 0.176 0.000 1.258 119 G CA 1.159 46.325 45.100 0.111 0.000 0.990 119 G HN 0.274 nan 8.290 nan 0.000 0.548 120 K N 0.723 121.201 120.400 0.130 0.000 2.436 120 K HA -0.275 4.043 4.320 -0.003 0.000 0.228 120 K C 1.675 178.377 176.600 0.170 0.000 0.733 120 K CA 2.385 58.747 56.287 0.124 0.000 0.930 120 K CB -1.466 31.088 32.500 0.091 0.000 0.423 120 K HN 0.765 nan 8.250 nan 0.000 0.939 121 E N -0.131 120.167 120.200 0.163 0.000 2.641 121 E HA -0.265 4.083 4.350 -0.003 0.000 0.262 121 E C 0.917 177.599 176.600 0.137 0.000 1.187 121 E CA 1.944 58.436 56.400 0.154 0.000 1.187 121 E CB -0.500 29.334 29.700 0.224 0.000 1.002 121 E HN 0.410 nan 8.360 nan 0.000 0.424 122 F N 2.102 122.084 119.950 0.053 0.000 2.651 122 F HA 0.027 4.552 4.527 -0.002 0.000 0.369 122 F C 0.597 176.419 175.800 0.035 0.000 1.187 122 F CA 0.231 58.243 58.000 0.019 0.000 1.335 122 F CB -0.476 38.549 39.000 0.041 0.000 1.707 122 F HN -0.151 nan 8.300 nan 0.000 0.637 123 T N 0.504 115.009 114.554 -0.081 0.000 2.802 123 T HA 0.118 4.466 4.350 -0.003 0.000 0.305 123 T C -1.487 173.137 174.700 -0.127 0.000 1.053 123 T CA -1.386 60.681 62.100 -0.056 0.000 1.058 123 T CB 0.903 69.746 68.868 -0.043 0.000 0.988 123 T HN 0.095 nan 8.240 nan 0.000 0.539 124 P HA -0.049 nan 4.420 nan 0.000 0.215 124 P C -1.428 175.827 177.300 -0.075 0.000 1.157 124 P CA 1.396 64.473 63.100 -0.040 0.000 0.874 124 P CB -1.316 30.383 31.700 -0.002 0.000 0.790 125 P HA -0.095 nan 4.420 nan 0.000 0.216 125 P C 1.626 178.870 177.300 -0.093 0.000 1.150 125 P CA 1.042 64.107 63.100 -0.058 0.000 0.837 125 P CB -0.452 31.223 31.700 -0.041 0.000 0.786 126 V N -0.226 119.586 119.914 -0.170 0.000 2.548 126 V HA -0.207 3.911 4.120 -0.003 0.000 0.249 126 V C 2.731 178.631 176.094 -0.323 0.000 1.055 126 V CA 1.595 63.760 62.300 -0.226 0.000 1.065 126 V CB -1.143 30.495 31.823 -0.308 0.000 0.681 126 V HN 0.172 nan 8.190 nan 0.000 0.462 127 Q N 0.261 119.768 119.800 -0.489 0.000 2.084 127 Q HA -0.219 4.120 4.340 -0.003 0.000 0.202 127 Q C 2.271 178.276 176.000 0.009 0.000 0.978 127 Q CA 2.022 57.646 55.803 -0.299 0.000 0.844 127 Q CB -0.260 28.437 28.738 -0.070 0.000 0.898 127 Q HN 0.613 nan 8.270 nan 0.000 0.426 128 A N 0.769 123.580 122.820 -0.014 0.000 1.908 128 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 128 A C 2.263 179.865 177.584 0.029 0.000 1.181 128 A CA 1.780 53.831 52.037 0.022 0.000 0.627 128 A CB -0.930 18.072 19.000 0.003 0.000 0.818 128 A HN 0.571 nan 8.150 nan 0.000 0.445 129 A N -1.758 121.064 122.820 0.004 0.000 1.930 129 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 129 A C 2.072 179.621 177.584 -0.059 0.000 1.175 129 A CA 1.439 53.452 52.037 -0.040 0.000 0.627 129 A CB -0.745 18.206 19.000 -0.083 0.000 0.815 129 A HN 0.574 nan 8.150 nan 0.000 0.443 130 Y N 0.188 120.501 120.300 0.022 0.000 2.293 130 Y HA -0.180 4.368 4.550 -0.003 0.000 0.291 130 Y C 2.797 178.770 175.900 0.121 0.000 1.137 130 Y CA 1.641 59.808 58.100 0.110 0.000 1.202 130 Y CB 0.047 38.639 38.460 0.220 0.000 0.990 130 Y HN 0.316 nan 8.280 nan 0.000 0.537 131 Q N 0.368 120.299 119.800 0.218 0.000 2.119 131 Q HA -0.163 4.175 4.340 -0.003 0.000 0.201 131 Q C 1.994 178.051 176.000 0.096 0.000 0.972 131 Q CA 1.263 57.160 55.803 0.158 0.000 0.847 131 Q CB -0.244 28.567 28.738 0.120 0.000 0.903 131 Q HN 0.498 nan 8.270 nan 0.000 0.433 132 K N 0.025 120.459 120.400 0.056 0.000 2.057 132 K HA -0.079 4.239 4.320 -0.003 0.000 0.207 132 K C 2.192 178.796 176.600 0.007 0.000 1.049 132 K CA 1.151 57.452 56.287 0.023 0.000 0.931 132 K CB -0.032 32.471 32.500 0.007 0.000 0.714 132 K HN -0.027 nan 8.250 nan 0.000 0.440 133 V N 1.335 121.243 119.914 -0.011 0.000 2.358 133 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 133 V C 2.341 178.459 176.094 0.040 0.000 1.047 133 V CA 1.825 64.100 62.300 -0.041 0.000 1.035 133 V CB -0.374 31.374 31.823 -0.125 0.000 0.658 133 V HN 0.253 nan 8.190 nan 0.000 0.452 134 V N -0.873 119.136 119.914 0.159 0.000 2.515 134 V HA -0.073 4.046 4.120 -0.003 0.000 0.250 134 V C 2.458 178.603 176.094 0.084 0.000 1.058 134 V CA 1.739 64.163 62.300 0.207 0.000 1.064 134 V CB -1.238 30.735 31.823 0.250 0.000 0.675 134 V HN 0.363 nan 8.190 nan 0.000 0.461 135 A N 1.542 124.397 122.820 0.058 0.000 1.877 135 A HA 0.050 4.368 4.320 -0.003 0.000 0.216 135 A C 2.421 180.000 177.584 -0.008 0.000 1.186 135 A CA 2.040 54.094 52.037 0.027 0.000 0.620 135 A CB -1.569 17.448 19.000 0.028 0.000 0.822 135 A HN 0.703 nan 8.150 nan 0.000 0.443 136 G N -0.560 108.226 108.800 -0.022 0.000 2.446 136 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.217 136 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.217 136 G C 1.520 176.359 174.900 -0.102 0.000 1.168 136 G CA 1.291 46.363 45.100 -0.048 0.000 0.771 136 G HN 0.323 nan 8.290 nan 0.000 0.551 137 V N 1.429 121.245 119.914 -0.163 0.000 2.343 137 V HA -0.114 4.004 4.120 -0.003 0.000 0.247 137 V C 3.298 179.170 176.094 -0.370 0.000 1.051 137 V CA 2.023 64.112 62.300 -0.352 0.000 1.036 137 V CB -0.712 30.834 31.823 -0.460 0.000 0.654 137 V HN 0.488 nan 8.190 nan 0.000 0.451 138 A N 0.141 122.853 122.820 -0.180 0.000 1.898 138 A HA -0.195 4.124 4.320 -0.003 0.000 0.216 138 A C 2.060 179.605 177.584 -0.065 0.000 1.181 138 A CA 1.881 53.852 52.037 -0.110 0.000 0.620 138 A CB -0.626 18.406 19.000 0.052 0.000 0.819 138 A HN 0.566 nan 8.150 nan 0.000 0.442 139 N N 0.602 119.275 118.700 -0.044 0.000 2.120 139 N HA -0.096 4.643 4.740 -0.003 0.000 0.188 139 N C 1.828 177.340 175.510 0.004 0.000 1.024 139 N CA 1.617 54.665 53.050 -0.004 0.000 0.852 139 N CB -0.582 37.911 38.487 0.009 0.000 1.003 139 N HN 0.447 nan 8.380 nan 0.000 0.424 140 A N 0.526 123.312 122.820 -0.057 0.000 1.972 140 A HA -0.032 4.286 4.320 -0.003 0.000 0.219 140 A C 2.269 179.806 177.584 -0.079 0.000 1.169 140 A CA 0.846 52.863 52.037 -0.033 0.000 0.635 140 A CB -0.599 18.390 19.000 -0.019 0.000 0.810 140 A HN 0.254 nan 8.150 nan 0.000 0.446 141 L N -1.279 119.773 121.223 -0.284 0.000 2.313 141 L HA -0.049 4.289 4.340 -0.003 0.000 0.214 141 L C 2.765 179.641 176.870 0.011 0.000 1.119 141 L CA 0.719 55.314 54.840 -0.408 0.000 0.809 141 L CB -0.152 41.193 42.059 -1.190 0.000 0.933 141 L HN 0.432 nan 8.230 nan 0.000 0.449 142 A N -1.441 121.440 122.820 0.101 0.000 2.081 142 A HA -0.190 4.128 4.320 -0.003 0.000 0.214 142 A C 1.961 179.693 177.584 0.246 0.000 1.158 142 A CA 0.793 52.910 52.037 0.134 0.000 0.724 142 A CB -0.639 18.368 19.000 0.012 0.000 0.826 142 A HN 0.514 nan 8.150 nan 0.000 0.463 143 H N 0.165 119.310 119.070 0.125 0.000 2.353 143 H HA -0.063 4.492 4.556 -0.003 0.000 0.298 143 H C 1.151 176.576 175.328 0.162 0.000 1.103 143 H CA 1.823 57.939 56.048 0.113 0.000 1.293 143 H CB 0.201 30.006 29.762 0.071 0.000 1.372 143 H HN 0.148 nan 8.280 nan 0.000 0.501 144 K N 0.602 121.259 120.400 0.429 0.000 2.458 144 K HA -0.002 4.316 4.320 -0.003 0.000 0.194 144 K C -0.737 176.024 176.600 0.268 0.000 1.024 144 K CA -0.080 56.409 56.287 0.337 0.000 1.108 144 K CB -0.143 32.515 32.500 0.262 0.000 0.846 144 K HN 0.332 nan 8.250 nan 0.000 0.518 145 Y N 1.744 122.094 120.300 0.082 0.000 2.425 145 Y HA 0.008 4.556 4.550 -0.003 0.000 0.331 145 Y C 1.109 176.999 175.900 -0.016 0.000 1.157 145 Y CA -0.006 58.076 58.100 -0.030 0.000 1.372 145 Y CB 0.362 38.813 38.460 -0.015 0.000 1.253 145 Y HN 0.273 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.142 119.070 0.120 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.093 56.048 0.075 0.000 1.023 146 H CB 0.000 29.787 29.762 0.041 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496