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 1ygf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLAVDP 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 H N 4.726 123.770 119.070 -0.042 0.000 3.392 2 H HA 0.362 4.919 4.556 0.002 0.000 0.253 2 H C -1.269 174.032 175.328 -0.045 0.000 1.682 2 H CA 0.471 56.495 56.048 -0.039 0.000 1.535 2 H CB 0.181 29.925 29.762 -0.030 0.000 1.823 2 H HN 0.572 nan 8.280 nan 0.000 0.576 3 L N 3.223 124.275 121.223 -0.285 0.000 2.325 3 L HA 0.220 4.561 4.340 0.002 0.000 0.278 3 L C 0.603 177.279 176.870 -0.324 0.000 1.023 3 L CA -0.641 54.034 54.840 -0.275 0.000 0.811 3 L CB 2.081 44.033 42.059 -0.177 0.000 1.249 3 L HN 0.370 nan 8.230 nan 0.000 0.431 4 T N 3.024 117.415 114.554 -0.272 0.000 2.922 4 T HA 0.234 4.585 4.350 0.002 0.000 0.285 4 T C -1.797 172.818 174.700 -0.142 0.000 1.005 4 T CA -1.219 60.756 62.100 -0.208 0.000 1.061 4 T CB 1.830 70.598 68.868 -0.165 0.000 1.007 4 T HN 0.382 nan 8.240 nan 0.000 0.502 5 P HA -0.031 nan 4.420 nan 0.000 0.218 5 P C 0.907 178.160 177.300 -0.077 0.000 1.149 5 P CA 0.935 63.983 63.100 -0.086 0.000 0.817 5 P CB 0.245 31.906 31.700 -0.066 0.000 0.785 6 E N -0.431 119.725 120.200 -0.073 0.000 2.152 6 E HA -0.128 4.223 4.350 0.002 0.000 0.192 6 E C 1.848 178.402 176.600 -0.077 0.000 0.983 6 E CA 0.899 57.262 56.400 -0.063 0.000 0.818 6 E CB -0.409 29.260 29.700 -0.051 0.000 0.758 6 E HN 0.408 nan 8.360 nan 0.000 0.467 7 E N 1.031 121.172 120.200 -0.098 0.000 2.004 7 E HA -0.108 4.244 4.350 0.002 0.000 0.193 7 E C 1.849 178.366 176.600 -0.138 0.000 0.985 7 E CA 0.695 57.023 56.400 -0.119 0.000 0.832 7 E CB -0.089 29.531 29.700 -0.134 0.000 0.787 7 E HN 0.036 nan 8.360 nan 0.000 0.466 8 K N 0.514 120.826 120.400 -0.146 0.000 2.159 8 K HA -0.295 4.027 4.320 0.002 0.000 0.217 8 K C 2.351 178.878 176.600 -0.122 0.000 1.048 8 K CA 1.872 58.071 56.287 -0.147 0.000 0.941 8 K CB -0.441 31.985 32.500 -0.123 0.000 0.738 8 K HN 0.024 nan 8.250 nan 0.000 0.469 9 S N -0.225 115.419 115.700 -0.092 0.000 2.402 9 S HA -0.067 4.405 4.470 0.002 0.000 0.229 9 S C 1.961 176.529 174.600 -0.054 0.000 1.021 9 S CA 1.041 59.204 58.200 -0.062 0.000 0.974 9 S CB -0.083 63.087 63.200 -0.050 0.000 0.800 9 S HN 0.406 nan 8.310 nan 0.000 0.484 10 A N 0.746 123.521 122.820 -0.075 0.000 1.897 10 A HA 0.085 4.406 4.320 0.002 0.000 0.215 10 A C 2.337 179.880 177.584 -0.067 0.000 1.181 10 A CA 1.433 53.432 52.037 -0.063 0.000 0.620 10 A CB -1.071 17.882 19.000 -0.079 0.000 0.821 10 A HN 0.415 nan 8.150 nan 0.000 0.443 11 V N -0.323 119.479 119.914 -0.186 0.000 2.287 11 V HA -0.259 3.863 4.120 0.002 0.000 0.248 11 V C 2.809 178.881 176.094 -0.037 0.000 1.053 11 V CA 2.658 64.746 62.300 -0.354 0.000 1.027 11 V CB -0.962 30.530 31.823 -0.551 0.000 0.646 11 V HN 0.620 nan 8.190 nan 0.000 0.447 12 T N -0.120 114.423 114.554 -0.019 0.000 2.674 12 T HA -0.168 4.183 4.350 0.002 0.000 0.265 12 T C 1.990 176.785 174.700 0.158 0.000 1.039 12 T CA 1.711 63.862 62.100 0.085 0.000 1.150 12 T CB -0.442 68.439 68.868 0.021 0.000 0.864 12 T HN 0.585 nan 8.240 nan 0.000 0.427 13 A N 1.583 124.455 122.820 0.088 0.000 1.940 13 A HA -0.012 4.309 4.320 0.002 0.000 0.219 13 A C 2.264 179.904 177.584 0.094 0.000 1.176 13 A CA 1.104 53.188 52.037 0.078 0.000 0.631 13 A CB -0.766 18.256 19.000 0.037 0.000 0.814 13 A HN 0.444 nan 8.150 nan 0.000 0.446 14 L N -1.301 119.988 121.223 0.110 0.000 2.156 14 L HA -0.108 4.234 4.340 0.002 0.000 0.208 14 L C 2.164 179.098 176.870 0.106 0.000 1.095 14 L CA 1.629 56.480 54.840 0.018 0.000 0.770 14 L CB -0.861 41.220 42.059 0.036 0.000 0.914 14 L HN 0.790 nan 8.230 nan 0.000 0.439 15 W N 1.049 122.419 121.300 0.117 0.000 2.388 15 W HA -0.140 4.522 4.660 0.002 0.000 0.294 15 W C 1.856 178.452 176.519 0.130 0.000 1.212 15 W CA 1.223 58.668 57.345 0.167 0.000 1.271 15 W CB -0.243 29.344 29.460 0.212 0.000 1.126 15 W HN 0.335 nan 8.180 nan 0.000 0.535 16 G N 0.585 109.473 108.800 0.147 0.000 2.564 16 G HA2 -0.253 3.709 3.960 0.002 0.000 0.216 16 G HA3 -0.253 3.709 3.960 0.002 0.000 0.216 16 G C 1.415 176.311 174.900 -0.007 0.000 1.124 16 G CA 0.500 45.633 45.100 0.055 0.000 0.764 16 G HN 0.237 nan 8.290 nan 0.000 0.550 17 K N -0.223 120.179 120.400 0.004 0.000 2.358 17 K HA 0.223 4.544 4.320 0.002 0.000 0.200 17 K C -0.113 176.554 176.600 0.111 0.000 1.030 17 K CA -0.242 56.102 56.287 0.095 0.000 1.097 17 K CB 1.226 33.863 32.500 0.229 0.000 0.862 17 K HN 0.110 nan 8.250 nan 0.000 0.534 18 V N 2.650 122.491 119.914 -0.121 0.000 2.461 18 V HA 0.048 4.169 4.120 0.002 0.000 0.275 18 V C 0.237 176.177 176.094 -0.257 0.000 1.047 18 V CA -0.826 61.328 62.300 -0.243 0.000 0.955 18 V CB 1.015 32.324 31.823 -0.857 0.000 0.988 18 V HN 0.216 nan 8.190 nan 0.000 0.471 19 N N 4.379 122.977 118.700 -0.170 0.000 2.415 19 N HA 0.108 4.849 4.740 0.002 0.000 0.250 19 N C 0.689 176.100 175.510 -0.165 0.000 1.127 19 N CA 0.085 53.058 53.050 -0.128 0.000 0.945 19 N CB 1.643 40.092 38.487 -0.063 0.000 1.196 19 N HN 0.427 nan 8.380 nan 0.000 0.499 20 V N 3.125 122.958 119.914 -0.135 0.000 2.548 20 V HA -0.157 3.964 4.120 0.002 0.000 0.249 20 V C 1.200 177.268 176.094 -0.043 0.000 1.055 20 V CA 1.351 63.601 62.300 -0.083 0.000 1.065 20 V CB -0.247 31.575 31.823 -0.002 0.000 0.681 20 V HN 0.547 nan 8.190 nan 0.000 0.462 21 D N -0.188 120.190 120.400 -0.036 0.000 2.178 21 D HA -0.128 4.513 4.640 0.002 0.000 0.202 21 D C 2.169 178.446 176.300 -0.039 0.000 0.974 21 D CA 1.043 55.029 54.000 -0.023 0.000 0.841 21 D CB 0.026 40.818 40.800 -0.014 0.000 0.953 21 D HN 0.519 nan 8.370 nan 0.000 0.478 22 E N -0.144 120.020 120.200 -0.061 0.000 2.021 22 E HA -0.061 4.290 4.350 0.002 0.000 0.189 22 E C 2.211 178.740 176.600 -0.118 0.000 0.980 22 E CA 0.368 56.727 56.400 -0.069 0.000 0.803 22 E CB 0.088 29.761 29.700 -0.046 0.000 0.766 22 E HN -0.042 nan 8.360 nan 0.000 0.449 23 V N 0.802 120.600 119.914 -0.194 0.000 2.332 23 V HA -0.234 3.887 4.120 0.002 0.000 0.248 23 V C 2.239 178.259 176.094 -0.123 0.000 1.055 23 V CA 2.106 64.272 62.300 -0.224 0.000 1.038 23 V CB -0.888 30.774 31.823 -0.269 0.000 0.651 23 V HN 0.469 nan 8.190 nan 0.000 0.450 24 G N -0.352 108.407 108.800 -0.069 0.000 2.418 24 G HA2 -0.146 3.815 3.960 0.002 0.000 0.217 24 G HA3 -0.146 3.815 3.960 0.002 0.000 0.217 24 G C 1.629 176.503 174.900 -0.043 0.000 1.158 24 G CA 0.912 45.991 45.100 -0.035 0.000 0.771 24 G HN 0.585 nan 8.290 nan 0.000 0.545 25 G N 0.499 109.273 108.800 -0.043 0.000 2.446 25 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 25 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 25 G C 1.566 176.431 174.900 -0.058 0.000 1.168 25 G CA 1.218 46.295 45.100 -0.038 0.000 0.771 25 G HN 0.534 nan 8.290 nan 0.000 0.551 26 E N 0.293 120.443 120.200 -0.083 0.000 2.204 26 E HA 0.069 4.420 4.350 0.002 0.000 0.194 26 E C 2.630 179.164 176.600 -0.109 0.000 0.989 26 E CA 0.927 57.264 56.400 -0.106 0.000 0.824 26 E CB -0.182 29.433 29.700 -0.141 0.000 0.756 26 E HN 0.373 nan 8.360 nan 0.000 0.477 27 A N 0.507 123.267 122.820 -0.100 0.000 1.898 27 A HA -0.058 4.264 4.320 0.002 0.000 0.214 27 A C 2.046 179.592 177.584 -0.063 0.000 1.183 27 A CA 0.721 52.703 52.037 -0.090 0.000 0.622 27 A CB -0.474 18.467 19.000 -0.097 0.000 0.824 27 A HN 0.353 nan 8.150 nan 0.000 0.444 28 L N 0.123 121.313 121.223 -0.056 0.000 2.056 28 L HA 0.012 4.353 4.340 0.002 0.000 0.207 28 L C 2.432 179.259 176.870 -0.072 0.000 1.078 28 L CA 2.028 56.837 54.840 -0.052 0.000 0.749 28 L CB -0.885 41.142 42.059 -0.054 0.000 0.901 28 L HN 0.336 nan 8.230 nan 0.000 0.433 29 G N -0.418 108.339 108.800 -0.071 0.000 2.545 29 G HA2 -0.331 3.630 3.960 0.002 0.000 0.217 29 G HA3 -0.331 3.630 3.960 0.002 0.000 0.217 29 G C 1.654 176.508 174.900 -0.077 0.000 1.218 29 G CA 1.117 46.175 45.100 -0.071 0.000 0.787 29 G HN 0.423 nan 8.290 nan 0.000 0.571 30 R N -0.210 120.238 120.500 -0.086 0.000 2.103 30 R HA -0.063 4.278 4.340 0.002 0.000 0.242 30 R C 2.526 178.764 176.300 -0.102 0.000 1.142 30 R CA 1.214 57.252 56.100 -0.104 0.000 0.960 30 R CB -0.779 29.456 30.300 -0.109 0.000 0.858 30 R HN 0.356 nan 8.270 nan 0.000 0.439 31 L N 1.439 122.636 121.223 -0.043 0.000 2.034 31 L HA -0.212 4.129 4.340 0.002 0.000 0.217 31 L C 1.915 178.758 176.870 -0.045 0.000 1.077 31 L CA 1.817 56.669 54.840 0.022 0.000 0.769 31 L CB -0.324 41.761 42.059 0.043 0.000 0.890 31 L HN 0.186 nan 8.230 nan 0.000 0.435 32 L N -2.144 119.044 121.223 -0.058 0.000 2.478 32 L HA -0.071 4.270 4.340 0.002 0.000 0.223 32 L C 2.080 178.891 176.870 -0.097 0.000 1.140 32 L CA 0.221 55.025 54.840 -0.060 0.000 0.842 32 L CB -0.508 41.529 42.059 -0.036 0.000 0.953 32 L HN 0.172 nan 8.230 nan 0.000 0.452 33 V N -1.065 118.771 119.914 -0.130 0.000 2.581 33 V HA -0.072 4.049 4.120 0.002 0.000 0.240 33 V C 2.249 178.210 176.094 -0.222 0.000 1.054 33 V CA 0.758 62.975 62.300 -0.137 0.000 1.076 33 V CB 0.616 32.369 31.823 -0.117 0.000 0.748 33 V HN 0.123 nan 8.190 nan 0.000 0.474 34 V N -1.332 118.367 119.914 -0.357 0.000 2.591 34 V HA -0.079 4.042 4.120 0.002 0.000 0.249 34 V C 0.974 176.509 176.094 -0.932 0.000 1.053 34 V CA 1.285 63.200 62.300 -0.641 0.000 1.068 34 V CB -0.585 30.705 31.823 -0.889 0.000 0.689 34 V HN 0.604 nan 8.190 nan 0.000 0.462 35 Y N 0.469 120.505 120.300 -0.441 0.000 2.602 35 Y HA 0.374 4.925 4.550 0.002 0.000 0.373 35 Y C -1.474 173.838 175.900 -0.980 0.000 0.960 35 Y CA -3.301 54.153 58.100 -1.076 0.000 1.281 35 Y CB -0.158 37.691 38.460 -1.018 0.000 1.308 35 Y HN 0.189 nan 8.280 nan 0.000 0.595 36 P HA -0.244 nan 4.420 nan 0.000 0.218 36 P C 1.171 178.477 177.300 0.010 0.000 1.147 36 P CA 1.919 64.960 63.100 -0.097 0.000 0.827 36 P CB -0.111 31.615 31.700 0.044 0.000 0.778 37 W N 0.904 122.260 121.300 0.094 0.000 2.525 37 W HA -0.062 4.599 4.660 0.002 0.000 0.259 37 W C 1.550 178.115 176.519 0.076 0.000 1.253 37 W CA 1.393 58.774 57.345 0.060 0.000 1.262 37 W CB -2.440 27.049 29.460 0.049 0.000 1.122 37 W HN -0.054 nan 8.180 nan 0.000 0.607 38 T N -1.813 112.684 114.554 -0.095 0.000 3.072 38 T HA -0.127 4.224 4.350 0.002 0.000 0.266 38 T C 1.493 176.307 174.700 0.190 0.000 1.127 38 T CA 1.223 63.389 62.100 0.110 0.000 1.107 38 T CB -0.461 68.435 68.868 0.046 0.000 0.910 38 T HN 0.419 nan 8.240 nan 0.000 0.513 39 Q N 1.058 120.922 119.800 0.107 0.000 2.439 39 Q HA -0.089 4.253 4.340 0.002 0.000 0.211 39 Q C 2.487 178.496 176.000 0.015 0.000 0.978 39 Q CA 0.832 56.704 55.803 0.115 0.000 0.897 39 Q CB -0.250 28.529 28.738 0.068 0.000 0.956 39 Q HN 0.763 nan 8.270 nan 0.000 0.483 40 R N -0.362 120.085 120.500 -0.089 0.000 2.103 40 R HA -0.175 4.167 4.340 0.002 0.000 0.242 40 R C 1.179 177.201 176.300 -0.463 0.000 1.142 40 R CA 1.787 57.696 56.100 -0.319 0.000 0.960 40 R CB -0.675 29.317 30.300 -0.513 0.000 0.858 40 R HN 0.202 nan 8.270 nan 0.000 0.439 41 F N -0.017 119.743 119.950 -0.316 0.000 2.710 41 F HA 0.207 4.735 4.527 0.002 0.000 0.298 41 F C 0.566 175.882 175.800 -0.806 0.000 1.137 41 F CA 0.192 57.845 58.000 -0.579 0.000 1.444 41 F CB 0.215 38.742 39.000 -0.789 0.000 1.111 41 F HN -0.115 nan 8.300 nan 0.000 0.580 42 F N -0.063 119.812 119.950 -0.126 0.000 2.798 42 F HA 0.269 4.797 4.527 0.002 0.000 0.333 42 F C 1.287 176.953 175.800 -0.223 0.000 1.324 42 F CA -0.496 57.255 58.000 -0.415 0.000 1.183 42 F CB -0.090 38.462 39.000 -0.746 0.000 1.132 42 F HN -0.122 nan 8.300 nan 0.000 0.521 43 E N 0.177 120.382 120.200 0.008 0.000 2.152 43 E HA -0.136 4.215 4.350 0.002 0.000 0.192 43 E C 1.981 178.660 176.600 0.131 0.000 0.983 43 E CA 1.198 57.629 56.400 0.052 0.000 0.818 43 E CB -0.070 29.636 29.700 0.010 0.000 0.758 43 E HN 0.386 nan 8.360 nan 0.000 0.467 44 S N -0.446 115.367 115.700 0.189 0.000 2.906 44 S HA 0.106 4.577 4.470 0.002 0.000 0.234 44 S C 1.153 176.034 174.600 0.468 0.000 0.973 44 S CA -0.215 58.142 58.200 0.262 0.000 1.036 44 S CB -0.807 62.528 63.200 0.225 0.000 0.798 44 S HN 0.149 nan 8.310 nan 0.000 0.498 45 F N 0.980 120.972 119.950 0.071 0.000 2.559 45 F HA 0.442 4.970 4.527 0.002 0.000 0.286 45 F C 1.790 177.608 175.800 0.029 0.000 1.108 45 F CA 0.195 58.223 58.000 0.048 0.000 1.436 45 F CB 0.669 39.695 39.000 0.043 0.000 1.130 45 F HN 0.608 nan 8.300 nan 0.000 0.584 46 G N 0.237 109.165 108.800 0.214 0.000 2.255 46 G HA2 -0.158 3.803 3.960 0.002 0.000 0.216 46 G HA3 -0.158 3.803 3.960 0.002 0.000 0.216 46 G C -1.718 173.240 174.900 0.097 0.000 1.307 46 G CA -0.734 44.435 45.100 0.115 0.000 1.162 46 G HN -0.026 nan 8.290 nan 0.000 0.494 47 D N 0.766 121.206 120.400 0.067 0.000 2.371 47 D HA 0.471 5.113 4.640 0.002 0.000 0.256 47 D C 1.033 177.367 176.300 0.055 0.000 1.193 47 D CA 0.144 54.175 54.000 0.051 0.000 0.881 47 D CB 0.465 41.285 40.800 0.033 0.000 1.143 47 D HN 0.429 nan 8.370 nan 0.000 0.473 48 L N 2.975 124.228 121.223 0.050 0.000 3.289 48 L HA 0.164 4.505 4.340 0.002 0.000 0.291 48 L C 1.529 178.414 176.870 0.026 0.000 1.279 48 L CA -0.212 54.652 54.840 0.041 0.000 1.025 48 L CB 0.370 42.459 42.059 0.050 0.000 1.413 48 L HN 0.249 nan 8.230 nan 0.000 0.593 49 S N -0.450 115.264 115.700 0.023 0.000 2.428 49 S HA -0.021 4.450 4.470 0.002 0.000 0.230 49 S C 1.024 175.629 174.600 0.009 0.000 1.014 49 S CA 1.206 59.416 58.200 0.017 0.000 0.957 49 S CB -0.086 63.124 63.200 0.016 0.000 0.784 49 S HN 0.664 nan 8.310 nan 0.000 0.499 50 T N -2.374 112.183 114.554 0.005 0.000 2.883 50 T HA 0.450 4.801 4.350 0.002 0.000 0.296 50 T C -2.757 171.937 174.700 -0.009 0.000 1.117 50 T CA -1.893 60.206 62.100 -0.002 0.000 1.006 50 T CB 1.612 70.479 68.868 -0.002 0.000 1.191 50 T HN -0.304 nan 8.240 nan 0.000 0.508 51 P HA -0.098 nan 4.420 nan 0.000 0.214 51 P C 0.740 178.027 177.300 -0.021 0.000 1.169 51 P CA 1.496 64.580 63.100 -0.026 0.000 0.908 51 P CB -0.174 31.509 31.700 -0.029 0.000 0.791 52 D N -1.243 119.148 120.400 -0.015 0.000 2.263 52 D HA -0.081 4.561 4.640 0.002 0.000 0.208 52 D C 1.935 178.231 176.300 -0.007 0.000 0.971 52 D CA 1.225 55.218 54.000 -0.012 0.000 0.867 52 D CB -0.471 40.323 40.800 -0.010 0.000 0.929 52 D HN 0.111 nan 8.370 nan 0.000 0.492 53 A N 0.198 123.016 122.820 -0.003 0.000 1.840 53 A HA -0.101 4.220 4.320 0.002 0.000 0.214 53 A C 2.360 179.948 177.584 0.007 0.000 1.198 53 A CA 0.843 52.883 52.037 0.005 0.000 0.608 53 A CB -0.867 18.140 19.000 0.011 0.000 0.839 53 A HN 0.108 nan 8.150 nan 0.000 0.443 54 V N 0.455 120.371 119.914 0.003 0.000 2.282 54 V HA -0.339 3.782 4.120 0.002 0.000 0.249 54 V C 2.706 178.797 176.094 -0.006 0.000 1.057 54 V CA 2.275 64.575 62.300 0.001 0.000 1.032 54 V CB -0.731 31.082 31.823 -0.017 0.000 0.645 54 V HN 0.525 nan 8.190 nan 0.000 0.447 55 M N 0.156 119.745 119.600 -0.017 0.000 2.296 55 M HA -0.016 4.465 4.480 0.002 0.000 0.265 55 M C 2.232 178.524 176.300 -0.014 0.000 1.064 55 M CA 1.864 57.150 55.300 -0.023 0.000 1.109 55 M CB -1.734 30.847 32.600 -0.032 0.000 1.396 55 M HN 0.447 nan 8.290 nan 0.000 0.430 56 G N 0.360 109.156 108.800 -0.007 0.000 2.426 56 G HA2 -0.135 3.826 3.960 0.002 0.000 0.214 56 G HA3 -0.135 3.826 3.960 0.002 0.000 0.214 56 G C 0.870 175.770 174.900 -0.000 0.000 1.156 56 G CA -0.159 44.938 45.100 -0.005 0.000 0.802 56 G HN 0.464 nan 8.290 nan 0.000 0.534 57 N N 1.865 120.572 118.700 0.011 0.000 2.417 57 N HA 0.020 4.761 4.740 0.002 0.000 0.272 57 N C -1.212 174.299 175.510 0.002 0.000 1.304 57 N CA -0.960 52.101 53.050 0.018 0.000 0.906 57 N CB 1.628 40.150 38.487 0.059 0.000 1.135 57 N HN 0.085 nan 8.380 nan 0.000 0.483 58 P HA -0.081 nan 4.420 nan 0.000 0.226 58 P C 0.814 178.066 177.300 -0.080 0.000 1.153 58 P CA 0.928 64.004 63.100 -0.040 0.000 0.777 58 P CB 0.423 32.097 31.700 -0.043 0.000 0.794 59 K N -0.245 120.060 120.400 -0.158 0.000 2.148 59 K HA -0.033 4.288 4.320 0.002 0.000 0.204 59 K C 1.957 178.425 176.600 -0.221 0.000 1.050 59 K CA 0.718 56.751 56.287 -0.424 0.000 0.942 59 K CB -0.291 31.701 32.500 -0.847 0.000 0.724 59 K HN -0.071 nan 8.250 nan 0.000 0.446 60 V N 0.785 120.751 119.914 0.087 0.000 2.239 60 V HA -0.217 3.904 4.120 0.002 0.000 0.242 60 V C 2.029 178.181 176.094 0.096 0.000 1.038 60 V CA 1.648 64.069 62.300 0.202 0.000 1.002 60 V CB -0.365 31.520 31.823 0.104 0.000 0.641 60 V HN 0.220 nan 8.190 nan 0.000 0.449 61 K N 0.213 120.633 120.400 0.034 0.000 2.189 61 K HA -0.250 4.071 4.320 0.002 0.000 0.207 61 K C 1.983 178.597 176.600 0.023 0.000 1.046 61 K CA 1.857 58.151 56.287 0.013 0.000 0.928 61 K CB -0.473 32.024 32.500 -0.005 0.000 0.720 61 K HN 0.506 nan 8.250 nan 0.000 0.458 62 A N -0.995 121.842 122.820 0.028 0.000 1.898 62 A HA -0.118 4.203 4.320 0.002 0.000 0.214 62 A C 1.954 179.593 177.584 0.092 0.000 1.183 62 A CA 1.557 53.614 52.037 0.034 0.000 0.622 62 A CB -0.701 18.296 19.000 -0.005 0.000 0.824 62 A HN 0.499 nan 8.150 nan 0.000 0.444 63 H N -0.073 119.032 119.070 0.059 0.000 2.421 63 H HA -0.002 4.555 4.556 0.002 0.000 0.298 63 H C 2.094 177.474 175.328 0.087 0.000 1.087 63 H CA 1.555 57.680 56.048 0.128 0.000 1.330 63 H CB -0.408 29.514 29.762 0.266 0.000 1.388 63 H HN 0.357 nan 8.280 nan 0.000 0.526 64 G N 0.477 109.313 108.800 0.060 0.000 2.446 64 G HA2 -0.357 3.604 3.960 0.002 0.000 0.217 64 G HA3 -0.357 3.604 3.960 0.002 0.000 0.217 64 G C 1.687 176.577 174.900 -0.017 0.000 1.168 64 G CA 0.912 46.008 45.100 -0.007 0.000 0.771 64 G HN 0.494 nan 8.290 nan 0.000 0.551 65 K N 0.436 120.837 120.400 0.001 0.000 2.148 65 K HA -0.027 4.294 4.320 0.002 0.000 0.204 65 K C 2.384 178.997 176.600 0.021 0.000 1.050 65 K CA 1.385 57.682 56.287 0.016 0.000 0.942 65 K CB -0.173 32.339 32.500 0.019 0.000 0.724 65 K HN 0.252 nan 8.250 nan 0.000 0.446 66 K N 0.170 120.561 120.400 -0.015 0.000 2.057 66 K HA -0.060 4.261 4.320 0.002 0.000 0.206 66 K C 1.960 178.555 176.600 -0.009 0.000 1.050 66 K CA 1.130 57.409 56.287 -0.014 0.000 0.935 66 K CB 0.052 32.524 32.500 -0.045 0.000 0.715 66 K HN -0.035 nan 8.250 nan 0.000 0.439 67 V N 1.451 121.315 119.914 -0.083 0.000 2.261 67 V HA -0.261 3.860 4.120 0.002 0.000 0.246 67 V C 2.187 178.338 176.094 0.096 0.000 1.047 67 V CA 1.464 63.753 62.300 -0.017 0.000 1.015 67 V CB -0.302 31.476 31.823 -0.075 0.000 0.642 67 V HN 0.371 nan 8.190 nan 0.000 0.446 68 L N 0.389 121.669 121.223 0.094 0.000 2.191 68 L HA -0.086 4.256 4.340 0.002 0.000 0.212 68 L C 2.490 179.541 176.870 0.301 0.000 1.103 68 L CA 2.156 57.114 54.840 0.196 0.000 0.769 68 L CB -1.667 40.489 42.059 0.162 0.000 0.908 68 L HN 0.505 nan 8.230 nan 0.000 0.438 69 G N -1.196 107.730 108.800 0.210 0.000 2.534 69 G HA2 -0.043 3.918 3.960 0.002 0.000 0.217 69 G HA3 -0.043 3.918 3.960 0.002 0.000 0.217 69 G C 1.613 176.635 174.900 0.202 0.000 1.128 69 G CA 0.728 45.955 45.100 0.211 0.000 0.784 69 G HN 0.471 nan 8.290 nan 0.000 0.542 70 A N 0.062 123.008 122.820 0.210 0.000 1.997 70 A HA 0.340 4.662 4.320 0.002 0.000 0.212 70 A C 1.927 179.690 177.584 0.299 0.000 1.178 70 A CA 0.492 52.654 52.037 0.209 0.000 0.698 70 A CB -0.315 18.823 19.000 0.229 0.000 0.842 70 A HN 0.283 nan 8.150 nan 0.000 0.458 71 F N 0.882 120.924 119.950 0.153 0.000 2.171 71 F HA -0.139 4.389 4.527 0.002 0.000 0.300 71 F C 2.565 178.369 175.800 0.008 0.000 1.090 71 F CA 1.693 59.745 58.000 0.086 0.000 1.293 71 F CB -0.134 38.861 39.000 -0.007 0.000 1.013 71 F HN 0.233 nan 8.300 nan 0.000 0.486 72 S N -0.327 115.517 115.700 0.240 0.000 2.419 72 S HA -0.182 4.289 4.470 0.002 0.000 0.233 72 S C 1.641 176.284 174.600 0.071 0.000 1.016 72 S CA 1.659 59.964 58.200 0.176 0.000 0.974 72 S CB -0.462 62.990 63.200 0.420 0.000 0.786 72 S HN 0.445 nan 8.310 nan 0.000 0.492 73 D N 0.577 121.005 120.400 0.046 0.000 2.123 73 D HA 0.073 4.714 4.640 0.002 0.000 0.200 73 D C 2.092 178.361 176.300 -0.051 0.000 0.976 73 D CA 1.158 55.147 54.000 -0.018 0.000 0.831 73 D CB -0.804 39.899 40.800 -0.162 0.000 0.974 73 D HN 0.468 nan 8.370 nan 0.000 0.469 74 G N 0.178 108.891 108.800 -0.144 0.000 2.470 74 G HA2 -0.154 3.808 3.960 0.002 0.000 0.220 74 G HA3 -0.154 3.808 3.960 0.002 0.000 0.220 74 G C 1.319 176.129 174.900 -0.150 0.000 1.121 74 G CA 0.145 45.160 45.100 -0.141 0.000 0.766 74 G HN 0.272 nan 8.290 nan 0.000 0.553 75 L N 0.312 121.394 121.223 -0.235 0.000 2.627 75 L HA 0.314 4.655 4.340 0.002 0.000 0.233 75 L C 2.063 178.848 176.870 -0.141 0.000 1.144 75 L CA 0.301 54.971 54.840 -0.283 0.000 0.892 75 L CB 0.319 42.096 42.059 -0.469 0.000 1.039 75 L HN 0.275 nan 8.230 nan 0.000 0.442 76 A N -2.247 120.543 122.820 -0.051 0.000 2.635 76 A HA 0.223 4.544 4.320 0.002 0.000 0.279 76 A C 0.297 177.725 177.584 -0.260 0.000 1.122 76 A CA -0.213 51.757 52.037 -0.112 0.000 0.965 76 A CB -0.193 18.752 19.000 -0.091 0.000 1.221 76 A HN 0.392 nan 8.150 nan 0.000 0.566 77 H N -0.804 118.182 119.070 -0.139 0.000 2.637 77 H HA 0.297 4.854 4.556 0.002 0.000 0.245 77 H C 1.004 176.257 175.328 -0.125 0.000 1.190 77 H CA -0.349 55.619 56.048 -0.134 0.000 0.934 77 H CB 0.543 30.200 29.762 -0.175 0.000 1.950 77 H HN 0.201 nan 8.280 nan 0.000 0.614 78 L N 0.587 121.777 121.223 -0.056 0.000 2.127 78 L HA -0.134 4.207 4.340 0.002 0.000 0.211 78 L C 1.072 177.905 176.870 -0.062 0.000 1.089 78 L CA 1.631 56.423 54.840 -0.079 0.000 0.757 78 L CB -0.297 41.690 42.059 -0.119 0.000 0.899 78 L HN 0.378 nan 8.230 nan 0.000 0.434 79 D N -1.237 119.128 120.400 -0.059 0.000 2.349 79 D HA -0.024 4.617 4.640 0.002 0.000 0.224 79 D C 0.586 176.867 176.300 -0.033 0.000 1.029 79 D CA 0.418 54.388 54.000 -0.049 0.000 0.879 79 D CB -0.052 40.714 40.800 -0.055 0.000 0.906 79 D HN 0.231 nan 8.370 nan 0.000 0.528 80 N N 0.129 118.818 118.700 -0.018 0.000 2.635 80 N HA 0.060 4.801 4.740 0.002 0.000 0.252 80 N C 0.676 176.181 175.510 -0.008 0.000 1.589 80 N CA -0.057 52.985 53.050 -0.012 0.000 0.828 80 N CB -0.204 38.281 38.487 -0.003 0.000 1.403 80 N HN -0.129 nan 8.380 nan 0.000 0.518 81 L N 0.135 121.357 121.223 -0.000 0.000 2.042 81 L HA -0.143 4.199 4.340 0.002 0.000 0.210 81 L C 1.976 178.894 176.870 0.080 0.000 1.076 81 L CA 1.117 55.992 54.840 0.058 0.000 0.749 81 L CB -0.173 41.931 42.059 0.075 0.000 0.893 81 L HN 0.252 nan 8.230 nan 0.000 0.432 82 K N 0.330 120.732 120.400 0.004 0.000 2.034 82 K HA -0.177 4.144 4.320 0.002 0.000 0.214 82 K C 2.023 178.636 176.600 0.022 0.000 1.051 82 K CA 1.708 57.980 56.287 -0.024 0.000 0.931 82 K CB -0.960 31.431 32.500 -0.182 0.000 0.715 82 K HN 0.371 nan 8.250 nan 0.000 0.446 83 G N -0.606 108.184 108.800 -0.016 0.000 2.418 83 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 83 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 83 G C 1.455 176.298 174.900 -0.094 0.000 1.158 83 G CA 1.522 46.607 45.100 -0.026 0.000 0.771 83 G HN 0.326 nan 8.290 nan 0.000 0.545 84 T N 0.987 115.415 114.554 -0.210 0.000 2.652 84 T HA -0.119 4.232 4.350 0.002 0.000 0.267 84 T C 1.719 176.119 174.700 -0.501 0.000 1.039 84 T CA 1.105 62.904 62.100 -0.502 0.000 1.153 84 T CB -0.354 67.994 68.868 -0.867 0.000 0.863 84 T HN 0.279 nan 8.240 nan 0.000 0.428 85 F N 0.825 120.723 119.950 -0.086 0.000 2.664 85 F HA 0.490 5.018 4.527 0.002 0.000 0.301 85 F C 2.054 177.862 175.800 0.014 0.000 1.126 85 F CA -0.490 57.479 58.000 -0.050 0.000 1.373 85 F CB -0.374 38.577 39.000 -0.083 0.000 1.042 85 F HN 0.119 nan 8.300 nan 0.000 0.535 86 A N 0.451 123.352 122.820 0.134 0.000 1.845 86 A HA -0.196 4.125 4.320 0.002 0.000 0.215 86 A C 2.330 179.985 177.584 0.117 0.000 1.195 86 A CA 2.476 54.595 52.037 0.137 0.000 0.616 86 A CB -1.210 17.844 19.000 0.090 0.000 0.832 86 A HN 0.334 nan 8.150 nan 0.000 0.443 87 T N 0.495 115.093 114.554 0.074 0.000 2.699 87 T HA -0.160 4.191 4.350 0.002 0.000 0.268 87 T C 1.689 176.457 174.700 0.113 0.000 1.036 87 T CA 1.514 63.653 62.100 0.066 0.000 1.147 87 T CB -0.343 68.545 68.868 0.033 0.000 0.862 87 T HN 0.158 nan 8.240 nan 0.000 0.446 88 L N 0.971 122.296 121.223 0.170 0.000 2.093 88 L HA 0.040 4.381 4.340 0.002 0.000 0.208 88 L C 2.767 179.833 176.870 0.326 0.000 1.085 88 L CA 1.247 56.250 54.840 0.272 0.000 0.755 88 L CB -1.699 40.577 42.059 0.362 0.000 0.904 88 L HN 0.278 nan 8.230 nan 0.000 0.435 89 S N -0.417 115.439 115.700 0.260 0.000 2.343 89 S HA -0.186 4.285 4.470 0.002 0.000 0.219 89 S C 1.821 176.531 174.600 0.184 0.000 1.033 89 S CA 1.377 59.747 58.200 0.283 0.000 1.014 89 S CB 0.020 63.384 63.200 0.273 0.000 0.915 89 S HN 0.492 nan 8.310 nan 0.000 0.435 90 E N 0.541 120.808 120.200 0.112 0.000 2.086 90 E HA -0.225 4.126 4.350 0.002 0.000 0.200 90 E C 2.092 178.709 176.600 0.028 0.000 1.012 90 E CA 1.415 57.840 56.400 0.043 0.000 0.812 90 E CB -0.399 29.320 29.700 0.032 0.000 0.743 90 E HN 0.371 nan 8.360 nan 0.000 0.453 91 L N 0.883 122.144 121.223 0.063 0.000 1.944 91 L HA -0.243 4.099 4.340 0.002 0.000 0.218 91 L C 2.177 179.050 176.870 0.005 0.000 1.075 91 L CA 2.192 57.045 54.840 0.021 0.000 0.767 91 L CB -0.611 41.450 42.059 0.003 0.000 0.890 91 L HN 0.109 nan 8.230 nan 0.000 0.434 92 H N -2.189 116.928 119.070 0.077 0.000 2.460 92 H HA -0.219 4.338 4.556 0.002 0.000 0.297 92 H C 2.311 177.616 175.328 -0.038 0.000 1.103 92 H CA 1.777 57.892 56.048 0.111 0.000 1.292 92 H CB -0.326 29.636 29.762 0.333 0.000 1.376 92 H HN 0.583 nan 8.280 nan 0.000 0.531 93 C N -0.114 119.067 119.300 -0.198 0.000 2.568 93 C HA -0.029 4.432 4.460 0.002 0.000 0.284 93 C C 2.248 177.082 174.990 -0.260 0.000 1.338 93 C CA 0.553 59.202 59.018 -0.616 0.000 1.724 93 C CB -0.284 26.679 27.740 -1.295 0.000 2.131 93 C HN 0.499 nan 8.230 nan 0.000 0.513 94 D N 0.456 120.787 120.400 -0.115 0.000 2.149 94 D HA -0.035 4.606 4.640 0.002 0.000 0.201 94 D C 2.121 178.409 176.300 -0.020 0.000 0.972 94 D CA 1.274 55.261 54.000 -0.021 0.000 0.835 94 D CB -0.098 40.730 40.800 0.047 0.000 0.966 94 D HN 0.474 nan 8.370 nan 0.000 0.476 95 K N -0.677 119.711 120.400 -0.020 0.000 2.286 95 K HA 0.281 4.602 4.320 0.002 0.000 0.203 95 K C 1.888 178.488 176.600 -0.001 0.000 1.078 95 K CA 0.152 56.433 56.287 -0.009 0.000 0.957 95 K CB 0.369 32.862 32.500 -0.011 0.000 1.018 95 K HN -0.020 nan 8.250 nan 0.000 0.484 96 L N 0.046 121.267 121.223 -0.004 0.000 2.529 96 L HA 0.323 4.665 4.340 0.002 0.000 0.223 96 L C 0.431 177.363 176.870 0.103 0.000 1.113 96 L CA 0.207 55.063 54.840 0.026 0.000 0.861 96 L CB -0.151 41.888 42.059 -0.034 0.000 1.012 96 L HN 0.136 nan 8.230 nan 0.000 0.461 97 A N 0.571 123.442 122.820 0.085 0.000 2.687 97 A HA -0.141 4.180 4.320 0.002 0.000 0.299 97 A C 0.154 177.892 177.584 0.256 0.000 1.497 97 A CA 0.348 52.465 52.037 0.134 0.000 0.751 97 A CB -2.344 16.723 19.000 0.112 0.000 1.048 97 A HN 0.111 nan 8.150 nan 0.000 0.464 98 V N 1.167 121.173 119.914 0.153 0.000 2.439 98 V HA 0.423 4.544 4.120 0.002 0.000 0.282 98 V C 0.522 176.580 176.094 -0.059 0.000 1.039 98 V CA -0.042 62.169 62.300 -0.148 0.000 0.913 98 V CB 1.734 33.307 31.823 -0.418 0.000 0.983 98 V HN 0.670 nan 8.190 nan 0.000 0.460 99 D N 6.778 127.109 120.400 -0.115 0.000 2.325 99 D HA 0.223 4.864 4.640 0.002 0.000 0.251 99 D C -1.610 174.383 176.300 -0.513 0.000 1.196 99 D CA -2.142 51.759 54.000 -0.166 0.000 0.866 99 D CB 1.901 42.697 40.800 -0.008 0.000 1.101 99 D HN 0.184 nan 8.370 nan 0.000 0.476 100 P HA -0.184 nan 4.420 nan 0.000 0.219 100 P C 0.979 177.909 177.300 -0.617 0.000 1.144 100 P CA 0.921 63.439 63.100 -0.970 0.000 0.806 100 P CB 0.316 31.657 31.700 -0.597 0.000 0.771 101 E N 0.238 120.224 120.200 -0.357 0.000 2.160 101 E HA -0.216 4.135 4.350 0.002 0.000 0.195 101 E C 1.530 178.010 176.600 -0.200 0.000 0.991 101 E CA 1.647 57.931 56.400 -0.193 0.000 0.810 101 E CB -1.072 28.568 29.700 -0.101 0.000 0.742 101 E HN 0.344 nan 8.360 nan 0.000 0.466 102 N N -0.913 117.606 118.700 -0.302 0.000 2.149 102 N HA -0.163 4.578 4.740 0.002 0.000 0.188 102 N C 1.312 176.738 175.510 -0.140 0.000 1.019 102 N CA 1.189 54.099 53.050 -0.235 0.000 0.857 102 N CB -0.263 38.051 38.487 -0.290 0.000 0.997 102 N HN 0.125 nan 8.380 nan 0.000 0.426 103 F N 1.358 121.222 119.950 -0.143 0.000 2.120 103 F HA -0.150 4.378 4.527 0.002 0.000 0.300 103 F C 2.288 178.026 175.800 -0.104 0.000 1.095 103 F CA 1.070 58.985 58.000 -0.141 0.000 1.249 103 F CB -0.756 38.140 39.000 -0.173 0.000 0.995 103 F HN -0.031 nan 8.300 nan 0.000 0.480 104 R N 0.038 120.590 120.500 0.087 0.000 2.066 104 R HA -0.085 4.257 4.340 0.002 0.000 0.232 104 R C 2.320 178.606 176.300 -0.023 0.000 1.131 104 R CA 1.058 57.172 56.100 0.024 0.000 0.955 104 R CB -0.753 29.543 30.300 -0.007 0.000 0.851 104 R HN 0.257 nan 8.270 nan 0.000 0.432 105 L N 0.285 121.451 121.223 -0.095 0.000 2.043 105 L HA -0.222 4.120 4.340 0.002 0.000 0.212 105 L C 2.268 179.110 176.870 -0.047 0.000 1.075 105 L CA 0.843 55.569 54.840 -0.189 0.000 0.752 105 L CB -0.473 41.345 42.059 -0.401 0.000 0.891 105 L HN 0.202 nan 8.230 nan 0.000 0.432 106 L N 0.184 121.404 121.223 -0.005 0.000 2.083 106 L HA -0.093 4.249 4.340 0.002 0.000 0.209 106 L C 2.370 179.233 176.870 -0.012 0.000 1.083 106 L CA 2.054 56.901 54.840 0.012 0.000 0.752 106 L CB -1.079 41.001 42.059 0.035 0.000 0.899 106 L HN 0.150 nan 8.230 nan 0.000 0.433 107 G N -0.890 107.913 108.800 0.004 0.000 2.433 107 G HA2 -0.326 3.635 3.960 0.002 0.000 0.216 107 G HA3 -0.326 3.635 3.960 0.002 0.000 0.216 107 G C 1.457 176.369 174.900 0.021 0.000 1.186 107 G CA 0.807 45.913 45.100 0.009 0.000 0.779 107 G HN 0.423 nan 8.290 nan 0.000 0.543 108 N N 0.196 118.919 118.700 0.037 0.000 2.205 108 N HA -0.090 4.652 4.740 0.002 0.000 0.186 108 N C 2.207 177.750 175.510 0.055 0.000 1.015 108 N CA 0.869 53.954 53.050 0.059 0.000 0.862 108 N CB -0.308 38.219 38.487 0.067 0.000 0.986 108 N HN 0.207 nan 8.380 nan 0.000 0.429 109 V N 0.793 120.738 119.914 0.051 0.000 2.488 109 V HA -0.106 4.015 4.120 0.002 0.000 0.246 109 V C 2.208 178.280 176.094 -0.036 0.000 1.046 109 V CA 0.653 62.970 62.300 0.029 0.000 1.053 109 V CB -0.405 31.444 31.823 0.044 0.000 0.679 109 V HN 0.187 nan 8.190 nan 0.000 0.458 110 L N 0.366 121.556 121.223 -0.055 0.000 1.944 110 L HA -0.155 4.186 4.340 0.002 0.000 0.218 110 L C 2.447 179.255 176.870 -0.102 0.000 1.075 110 L CA 2.104 56.878 54.840 -0.110 0.000 0.767 110 L CB -1.027 40.928 42.059 -0.174 0.000 0.890 110 L HN 0.136 nan 8.230 nan 0.000 0.434 111 V N -0.688 119.202 119.914 -0.039 0.000 2.313 111 V HA -0.458 3.664 4.120 0.002 0.000 0.253 111 V C 2.774 178.784 176.094 -0.140 0.000 1.070 111 V CA 2.124 64.422 62.300 -0.003 0.000 1.057 111 V CB -1.020 30.884 31.823 0.136 0.000 0.653 111 V HN 0.713 nan 8.190 nan 0.000 0.450 112 C N -0.985 118.268 119.300 -0.080 0.000 2.413 112 C HA -0.131 4.331 4.460 0.002 0.000 0.276 112 C C 2.741 177.646 174.990 -0.140 0.000 1.236 112 C CA 1.190 60.154 59.018 -0.090 0.000 1.735 112 C CB -0.824 26.894 27.740 -0.036 0.000 2.031 112 C HN 0.470 nan 8.230 nan 0.000 0.474 113 V N 0.707 120.529 119.914 -0.152 0.000 2.407 113 V HA -0.211 3.910 4.120 0.002 0.000 0.248 113 V C 2.250 178.246 176.094 -0.164 0.000 1.055 113 V CA 1.738 63.933 62.300 -0.175 0.000 1.049 113 V CB -0.513 31.199 31.823 -0.185 0.000 0.662 113 V HN 0.566 nan 8.190 nan 0.000 0.455 114 L N -0.345 120.716 121.223 -0.270 0.000 2.156 114 L HA -0.059 4.283 4.340 0.002 0.000 0.208 114 L C 2.661 179.147 176.870 -0.640 0.000 1.095 114 L CA 1.219 55.855 54.840 -0.340 0.000 0.770 114 L CB -0.710 41.101 42.059 -0.413 0.000 0.914 114 L HN 0.372 nan 8.230 nan 0.000 0.439 115 A N -0.514 121.775 122.820 -0.884 0.000 1.972 115 A HA -0.286 4.035 4.320 0.002 0.000 0.219 115 A C 2.063 179.582 177.584 -0.108 0.000 1.169 115 A CA 1.786 53.451 52.037 -0.620 0.000 0.635 115 A CB -0.774 18.048 19.000 -0.297 0.000 0.810 115 A HN 0.540 nan 8.150 nan 0.000 0.446 116 H N -2.186 116.791 119.070 -0.156 0.000 2.395 116 H HA -0.065 4.492 4.556 0.002 0.000 0.299 116 H C 2.064 177.358 175.328 -0.056 0.000 1.070 116 H CA 1.743 57.749 56.048 -0.070 0.000 1.356 116 H CB -0.140 29.591 29.762 -0.052 0.000 1.401 116 H HN 0.655 nan 8.280 nan 0.000 0.524 117 H N -1.162 117.896 119.070 -0.020 0.000 2.343 117 H HA -0.063 4.494 4.556 0.002 0.000 0.303 117 H C 0.832 175.925 175.328 -0.392 0.000 1.068 117 H CA 1.312 57.199 56.048 -0.268 0.000 1.359 117 H CB 0.164 29.612 29.762 -0.524 0.000 1.402 117 H HN 0.387 nan 8.280 nan 0.000 0.515 118 F N 0.503 120.520 119.950 0.112 0.000 2.732 118 F HA 0.148 4.676 4.527 0.002 0.000 0.303 118 F C 1.977 177.834 175.800 0.094 0.000 1.110 118 F CA 0.302 58.371 58.000 0.116 0.000 1.355 118 F CB -0.061 39.067 39.000 0.212 0.000 1.081 118 F HN 0.236 nan 8.300 nan 0.000 0.565 119 G N 1.977 110.865 108.800 0.146 0.000 2.669 119 G HA2 -0.479 3.482 3.960 0.002 0.000 0.365 119 G HA3 -0.479 3.482 3.960 0.002 0.000 0.365 119 G C 1.653 176.656 174.900 0.172 0.000 1.119 119 G CA 1.431 46.590 45.100 0.098 0.000 0.908 119 G HN 0.413 nan 8.290 nan 0.000 0.615 120 K N 0.664 121.140 120.400 0.126 0.000 2.103 120 K HA -0.069 4.252 4.320 0.002 0.000 0.207 120 K C 2.307 178.998 176.600 0.152 0.000 1.048 120 K CA 1.614 57.971 56.287 0.117 0.000 0.930 120 K CB -0.175 32.371 32.500 0.077 0.000 0.716 120 K HN 0.615 nan 8.250 nan 0.000 0.444 121 E N 0.442 120.760 120.200 0.197 0.000 2.333 121 E HA -0.116 4.235 4.350 0.002 0.000 0.198 121 E C 0.243 176.966 176.600 0.205 0.000 1.007 121 E CA 0.321 56.839 56.400 0.196 0.000 0.845 121 E CB -0.005 29.857 29.700 0.271 0.000 0.766 121 E HN 0.214 nan 8.360 nan 0.000 0.507 122 F N 1.877 121.899 119.950 0.119 0.000 2.949 122 F HA 0.082 4.610 4.527 0.002 0.000 0.291 122 F C 0.399 176.246 175.800 0.079 0.000 1.214 122 F CA -0.202 57.856 58.000 0.096 0.000 1.381 122 F CB -0.481 38.599 39.000 0.135 0.000 1.066 122 F HN -0.192 nan 8.300 nan 0.000 0.520 123 T N -0.164 114.395 114.554 0.008 0.000 2.882 123 T HA -0.094 4.257 4.350 0.002 0.000 0.330 123 T C -1.362 173.288 174.700 -0.084 0.000 1.075 123 T CA -0.901 61.188 62.100 -0.018 0.000 1.129 123 T CB 0.648 69.498 68.868 -0.030 0.000 1.071 123 T HN 0.142 nan 8.240 nan 0.000 0.531 124 P HA -0.048 nan 4.420 nan 0.000 0.216 124 P C -1.369 175.905 177.300 -0.044 0.000 1.157 124 P CA 1.436 64.530 63.100 -0.009 0.000 0.880 124 P CB -1.135 30.575 31.700 0.017 0.000 0.791 125 P HA -0.116 nan 4.420 nan 0.000 0.216 125 P C 1.545 178.791 177.300 -0.091 0.000 1.150 125 P CA 1.112 64.180 63.100 -0.054 0.000 0.837 125 P CB -0.466 31.208 31.700 -0.044 0.000 0.786 126 V N 0.127 119.946 119.914 -0.157 0.000 2.307 126 V HA -0.272 3.849 4.120 0.002 0.000 0.245 126 V C 2.781 178.735 176.094 -0.233 0.000 1.045 126 V CA 2.075 64.243 62.300 -0.221 0.000 1.024 126 V CB -1.493 30.123 31.823 -0.345 0.000 0.651 126 V HN 0.182 nan 8.190 nan 0.000 0.449 127 Q N 0.939 120.516 119.800 -0.372 0.000 2.045 127 Q HA -0.281 4.060 4.340 0.002 0.000 0.206 127 Q C 2.208 178.250 176.000 0.070 0.000 0.991 127 Q CA 2.720 58.459 55.803 -0.107 0.000 0.851 127 Q CB -0.514 28.267 28.738 0.072 0.000 0.911 127 Q HN 0.546 nan 8.270 nan 0.000 0.418 128 A N 0.911 123.745 122.820 0.023 0.000 1.903 128 A HA -0.252 4.069 4.320 0.002 0.000 0.219 128 A C 2.361 179.959 177.584 0.024 0.000 1.191 128 A CA 2.423 54.479 52.037 0.032 0.000 0.638 128 A CB -1.328 17.676 19.000 0.007 0.000 0.823 128 A HN 0.687 nan 8.150 nan 0.000 0.451 129 A N -2.101 120.708 122.820 -0.018 0.000 1.897 129 A HA 0.025 4.347 4.320 0.002 0.000 0.215 129 A C 2.079 179.616 177.584 -0.078 0.000 1.181 129 A CA 1.393 53.380 52.037 -0.083 0.000 0.620 129 A CB -0.730 18.172 19.000 -0.165 0.000 0.821 129 A HN 0.564 nan 8.150 nan 0.000 0.443 130 Y N 0.307 120.614 120.300 0.012 0.000 2.224 130 Y HA -0.222 4.329 4.550 0.002 0.000 0.289 130 Y C 2.841 178.798 175.900 0.094 0.000 1.146 130 Y CA 1.763 59.915 58.100 0.087 0.000 1.182 130 Y CB -0.089 38.476 38.460 0.174 0.000 0.983 130 Y HN 0.299 nan 8.280 nan 0.000 0.524 131 Q N 0.536 120.465 119.800 0.214 0.000 2.061 131 Q HA -0.199 4.142 4.340 0.002 0.000 0.204 131 Q C 2.130 178.188 176.000 0.097 0.000 0.984 131 Q CA 1.375 57.268 55.803 0.150 0.000 0.846 131 Q CB -0.295 28.512 28.738 0.115 0.000 0.902 131 Q HN 0.490 nan 8.270 nan 0.000 0.421 132 K N 0.010 120.444 120.400 0.056 0.000 2.032 132 K HA -0.113 4.208 4.320 0.002 0.000 0.209 132 K C 2.227 178.832 176.600 0.009 0.000 1.048 132 K CA 1.236 57.535 56.287 0.020 0.000 0.927 132 K CB -0.304 32.189 32.500 -0.013 0.000 0.712 132 K HN 0.048 nan 8.250 nan 0.000 0.441 133 V N 1.555 121.467 119.914 -0.002 0.000 2.261 133 V HA -0.209 3.912 4.120 0.002 0.000 0.246 133 V C 2.450 178.578 176.094 0.057 0.000 1.047 133 V CA 1.946 64.231 62.300 -0.026 0.000 1.015 133 V CB -0.467 31.301 31.823 -0.092 0.000 0.642 133 V HN 0.247 nan 8.190 nan 0.000 0.446 134 V N -1.071 118.958 119.914 0.191 0.000 2.759 134 V HA -0.048 4.073 4.120 0.002 0.000 0.256 134 V C 2.290 178.444 176.094 0.100 0.000 1.080 134 V CA 1.764 64.204 62.300 0.233 0.000 1.101 134 V CB -1.085 30.872 31.823 0.224 0.000 0.698 134 V HN 0.376 nan 8.190 nan 0.000 0.477 135 A N 1.181 124.038 122.820 0.062 0.000 1.970 135 A HA 0.212 4.534 4.320 0.002 0.000 0.216 135 A C 2.322 179.900 177.584 -0.010 0.000 1.170 135 A CA 1.398 53.451 52.037 0.027 0.000 0.645 135 A CB -1.183 17.834 19.000 0.029 0.000 0.816 135 A HN 0.659 nan 8.150 nan 0.000 0.447 136 G N -0.635 108.150 108.800 -0.025 0.000 2.408 136 G HA2 -0.060 3.901 3.960 0.002 0.000 0.217 136 G HA3 -0.060 3.901 3.960 0.002 0.000 0.217 136 G C 1.393 176.227 174.900 -0.110 0.000 1.150 136 G CA 1.164 46.230 45.100 -0.057 0.000 0.776 136 G HN 0.287 nan 8.290 nan 0.000 0.542 137 V N 1.136 120.956 119.914 -0.158 0.000 2.809 137 V HA 0.024 4.145 4.120 0.002 0.000 0.256 137 V C 3.061 178.920 176.094 -0.392 0.000 1.080 137 V CA 1.578 63.671 62.300 -0.345 0.000 1.102 137 V CB -0.135 31.488 31.823 -0.333 0.000 0.705 137 V HN 0.477 nan 8.190 nan 0.000 0.475 138 A N 0.543 123.243 122.820 -0.199 0.000 1.855 138 A HA -0.127 4.194 4.320 0.002 0.000 0.213 138 A C 2.065 179.579 177.584 -0.116 0.000 1.195 138 A CA 1.477 53.416 52.037 -0.162 0.000 0.610 138 A CB -0.548 18.454 19.000 0.004 0.000 0.837 138 A HN 0.543 nan 8.150 nan 0.000 0.444 139 N N 0.872 119.538 118.700 -0.056 0.000 2.223 139 N HA -0.129 4.612 4.740 0.002 0.000 0.185 139 N C 1.837 177.346 175.510 -0.001 0.000 1.016 139 N CA 1.479 54.525 53.050 -0.005 0.000 0.863 139 N CB -0.576 37.908 38.487 -0.004 0.000 0.983 139 N HN 0.481 nan 8.380 nan 0.000 0.429 140 A N 1.319 124.092 122.820 -0.078 0.000 1.883 140 A HA -0.062 4.259 4.320 0.002 0.000 0.217 140 A C 2.303 179.874 177.584 -0.022 0.000 1.186 140 A CA 1.009 53.024 52.037 -0.037 0.000 0.624 140 A CB -0.740 18.240 19.000 -0.033 0.000 0.822 140 A HN 0.230 nan 8.150 nan 0.000 0.444 141 L N -1.205 119.857 121.223 -0.270 0.000 2.395 141 L HA -0.034 4.307 4.340 0.002 0.000 0.218 141 L C 2.651 179.590 176.870 0.115 0.000 1.130 141 L CA 0.650 55.310 54.840 -0.300 0.000 0.826 141 L CB -0.209 41.130 42.059 -1.200 0.000 0.941 141 L HN 0.446 nan 8.230 nan 0.000 0.451 142 A N -1.566 121.335 122.820 0.135 0.000 2.195 142 A HA -0.122 4.199 4.320 0.002 0.000 0.210 142 A C 2.126 179.856 177.584 0.242 0.000 1.165 142 A CA 0.219 52.334 52.037 0.130 0.000 0.806 142 A CB -0.570 18.445 19.000 0.025 0.000 0.847 142 A HN 0.460 nan 8.150 nan 0.000 0.482 143 H N 0.004 119.170 119.070 0.161 0.000 2.529 143 H HA 0.106 4.664 4.556 0.002 0.000 0.277 143 H C 0.555 175.994 175.328 0.185 0.000 0.999 143 H CA 1.074 57.208 56.048 0.142 0.000 1.256 143 H CB 0.181 29.995 29.762 0.087 0.000 1.402 143 H HN 0.187 nan 8.280 nan 0.000 0.566 144 K N 0.653 121.082 120.400 0.048 0.000 2.387 144 K HA 0.026 4.347 4.320 0.002 0.000 0.198 144 K C -0.280 176.421 176.600 0.168 0.000 1.022 144 K CA -0.286 55.990 56.287 -0.019 0.000 1.128 144 K CB -0.100 32.433 32.500 0.055 0.000 0.853 144 K HN 0.292 nan 8.250 nan 0.000 0.523 145 Y N 1.393 121.745 120.300 0.086 0.000 2.457 145 Y HA -0.094 4.458 4.550 0.002 0.000 0.341 145 Y C 1.227 177.221 175.900 0.158 0.000 1.240 145 Y CA 0.298 58.475 58.100 0.128 0.000 1.437 145 Y CB 0.483 38.983 38.460 0.067 0.000 1.328 145 Y HN 0.283 nan 8.280 nan 0.000 0.588 146 H N 0.000 119.123 119.070 0.089 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.074 56.048 0.043 0.000 1.023 146 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496