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 1hdb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKTLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.085 176.094 -0.015 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 1 V CB 0.000 31.756 31.823 -0.111 0.000 1.184 2 H N 0.828 119.872 119.070 -0.043 0.000 2.741 2 H HA 0.869 5.426 4.556 0.001 0.000 0.282 2 H C -0.973 174.329 175.328 -0.043 0.000 1.122 2 H CA -0.716 55.308 56.048 -0.039 0.000 1.293 2 H CB 0.938 30.682 29.762 -0.029 0.000 1.415 2 H HN 0.645 nan 8.280 nan 0.000 0.472 3 L N 3.265 124.391 121.223 -0.163 0.000 2.362 3 L HA 0.404 4.744 4.340 0.001 0.000 0.271 3 L C 0.578 177.403 176.870 -0.074 0.000 1.002 3 L CA -1.015 53.731 54.840 -0.158 0.000 0.818 3 L CB 2.421 44.384 42.059 -0.160 0.000 1.298 3 L HN 0.843 nan 8.230 nan 0.000 0.420 4 T N -1.422 113.096 114.554 -0.059 0.000 2.754 4 T HA 0.265 4.615 4.350 0.001 0.000 0.286 4 T C -1.976 172.698 174.700 -0.044 0.000 0.997 4 T CA -1.473 60.607 62.100 -0.033 0.000 0.982 4 T CB 0.949 69.803 68.868 -0.023 0.000 1.027 4 T HN 0.326 nan 8.240 nan 0.000 0.529 5 P HA -0.130 nan 4.420 nan 0.000 0.216 5 P C 1.717 178.993 177.300 -0.040 0.000 1.150 5 P CA 1.058 64.136 63.100 -0.036 0.000 0.837 5 P CB 0.007 31.692 31.700 -0.026 0.000 0.786 6 E N 0.379 120.558 120.200 -0.036 0.000 2.107 6 E HA -0.182 4.169 4.350 0.001 0.000 0.191 6 E C 1.694 178.266 176.600 -0.046 0.000 0.982 6 E CA 1.200 57.579 56.400 -0.034 0.000 0.809 6 E CB -0.994 28.690 29.700 -0.027 0.000 0.756 6 E HN 0.362 nan 8.360 nan 0.000 0.459 7 E N 1.351 121.516 120.200 -0.059 0.000 2.077 7 E HA -0.124 4.227 4.350 0.001 0.000 0.193 7 E C 2.141 178.677 176.600 -0.107 0.000 0.989 7 E CA 1.098 57.448 56.400 -0.083 0.000 0.800 7 E CB -0.018 29.624 29.700 -0.097 0.000 0.746 7 E HN 0.294 nan 8.360 nan 0.000 0.452 8 K N 0.476 120.815 120.400 -0.103 0.000 2.057 8 K HA -0.064 4.256 4.320 0.001 0.000 0.207 8 K C 2.426 178.975 176.600 -0.085 0.000 1.049 8 K CA 1.124 57.342 56.287 -0.114 0.000 0.931 8 K CB -0.124 32.318 32.500 -0.098 0.000 0.714 8 K HN -0.086 nan 8.250 nan 0.000 0.440 9 S N 0.990 116.657 115.700 -0.056 0.000 2.370 9 S HA -0.171 4.299 4.470 0.001 0.000 0.226 9 S C 2.149 176.739 174.600 -0.016 0.000 1.033 9 S CA 1.305 59.487 58.200 -0.031 0.000 1.011 9 S CB -0.273 62.913 63.200 -0.024 0.000 0.852 9 S HN 0.450 nan 8.310 nan 0.000 0.457 10 A N 0.988 123.793 122.820 -0.025 0.000 1.883 10 A HA -0.075 4.245 4.320 0.001 0.000 0.217 10 A C 2.354 179.964 177.584 0.043 0.000 1.186 10 A CA 1.674 53.711 52.037 0.001 0.000 0.624 10 A CB -1.007 17.986 19.000 -0.012 0.000 0.822 10 A HN 0.342 nan 8.150 nan 0.000 0.444 11 V N 0.508 120.394 119.914 -0.046 0.000 2.261 11 V HA -0.259 3.861 4.120 0.001 0.000 0.246 11 V C 3.092 179.220 176.094 0.058 0.000 1.047 11 V CA 2.641 64.849 62.300 -0.153 0.000 1.015 11 V CB -1.284 30.273 31.823 -0.443 0.000 0.642 11 V HN 0.869 nan 8.190 nan 0.000 0.446 12 T N -1.493 113.074 114.554 0.021 0.000 2.904 12 T HA -0.058 4.293 4.350 0.001 0.000 0.267 12 T C 1.880 176.658 174.700 0.129 0.000 1.059 12 T CA 1.388 63.540 62.100 0.087 0.000 1.137 12 T CB -0.348 68.532 68.868 0.020 0.000 0.879 12 T HN 0.441 nan 8.240 nan 0.000 0.467 13 A N 2.131 125.000 122.820 0.083 0.000 1.858 13 A HA 0.136 4.457 4.320 0.001 0.000 0.216 13 A C 2.443 180.064 177.584 0.063 0.000 1.190 13 A CA 1.367 53.440 52.037 0.061 0.000 0.617 13 A CB -1.018 17.999 19.000 0.029 0.000 0.827 13 A HN 0.457 nan 8.150 nan 0.000 0.443 14 L N -1.035 120.232 121.223 0.073 0.000 2.017 14 L HA -0.172 4.169 4.340 0.001 0.000 0.208 14 L C 2.343 179.234 176.870 0.034 0.000 1.073 14 L CA 2.095 56.898 54.840 -0.062 0.000 0.745 14 L CB -1.047 40.989 42.059 -0.038 0.000 0.894 14 L HN 0.777 nan 8.230 nan 0.000 0.432 15 W N 1.053 122.416 121.300 0.104 0.000 2.350 15 W HA -0.189 4.472 4.660 0.001 0.000 0.289 15 W C 1.964 178.553 176.519 0.115 0.000 1.215 15 W CA 1.495 58.938 57.345 0.162 0.000 1.236 15 W CB -0.406 29.186 29.460 0.220 0.000 1.130 15 W HN 0.347 nan 8.180 nan 0.000 0.541 16 G N 0.694 109.595 108.800 0.168 0.000 2.485 16 G HA2 -0.302 3.659 3.960 0.001 0.000 0.221 16 G HA3 -0.302 3.659 3.960 0.001 0.000 0.221 16 G C 1.520 176.435 174.900 0.024 0.000 1.115 16 G CA 0.862 46.016 45.100 0.089 0.000 0.751 16 G HN 0.285 nan 8.290 nan 0.000 0.567 17 K N -0.237 120.178 120.400 0.025 0.000 2.426 17 K HA 0.187 4.507 4.320 0.001 0.000 0.193 17 K C 0.262 176.905 176.600 0.070 0.000 1.028 17 K CA -0.303 56.038 56.287 0.091 0.000 1.047 17 K CB 0.699 33.333 32.500 0.224 0.000 0.821 17 K HN 0.156 nan 8.250 nan 0.000 0.513 18 V N 3.019 122.861 119.914 -0.120 0.000 2.555 18 V HA -0.014 4.106 4.120 0.001 0.000 0.286 18 V C 0.296 176.230 176.094 -0.266 0.000 1.044 18 V CA -0.692 61.425 62.300 -0.305 0.000 1.026 18 V CB 0.762 32.055 31.823 -0.882 0.000 0.981 18 V HN 0.241 nan 8.190 nan 0.000 0.480 19 N N 4.565 123.142 118.700 -0.206 0.000 2.469 19 N HA 0.130 4.871 4.740 0.001 0.000 0.239 19 N C 0.760 176.167 175.510 -0.171 0.000 1.053 19 N CA -0.066 52.900 53.050 -0.140 0.000 0.937 19 N CB 1.552 39.987 38.487 -0.088 0.000 1.163 19 N HN 0.378 nan 8.380 nan 0.000 0.509 20 V N 3.379 123.210 119.914 -0.139 0.000 2.282 20 V HA -0.274 3.847 4.120 0.001 0.000 0.249 20 V C 1.511 177.577 176.094 -0.048 0.000 1.057 20 V CA 1.891 64.145 62.300 -0.075 0.000 1.032 20 V CB -0.420 31.434 31.823 0.052 0.000 0.645 20 V HN 0.574 nan 8.190 nan 0.000 0.447 21 D N -0.565 119.815 120.400 -0.033 0.000 2.104 21 D HA -0.174 4.467 4.640 0.001 0.000 0.194 21 D C 2.265 178.537 176.300 -0.047 0.000 0.994 21 D CA 1.401 55.386 54.000 -0.025 0.000 0.830 21 D CB -0.298 40.493 40.800 -0.015 0.000 0.959 21 D HN 0.485 nan 8.370 nan 0.000 0.452 22 E N 0.529 120.691 120.200 -0.063 0.000 2.031 22 E HA -0.132 4.219 4.350 0.001 0.000 0.193 22 E C 2.085 178.622 176.600 -0.105 0.000 0.994 22 E CA 0.876 57.238 56.400 -0.063 0.000 0.800 22 E CB 0.007 29.678 29.700 -0.049 0.000 0.752 22 E HN 0.080 nan 8.360 nan 0.000 0.447 23 V N 0.597 120.398 119.914 -0.189 0.000 2.667 23 V HA -0.122 3.999 4.120 0.001 0.000 0.252 23 V C 2.408 178.407 176.094 -0.157 0.000 1.065 23 V CA 1.471 63.610 62.300 -0.269 0.000 1.083 23 V CB -0.659 30.930 31.823 -0.389 0.000 0.692 23 V HN 0.390 nan 8.190 nan 0.000 0.468 24 G N 0.649 109.390 108.800 -0.100 0.000 2.433 24 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 24 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 24 G C 1.662 176.523 174.900 -0.066 0.000 1.186 24 G CA 0.929 45.991 45.100 -0.063 0.000 0.779 24 G HN 0.555 nan 8.290 nan 0.000 0.543 25 G N 0.493 109.259 108.800 -0.055 0.000 2.442 25 G HA2 -0.164 3.797 3.960 0.001 0.000 0.219 25 G HA3 -0.164 3.797 3.960 0.001 0.000 0.219 25 G C 1.632 176.504 174.900 -0.048 0.000 1.141 25 G CA 1.445 46.519 45.100 -0.043 0.000 0.763 25 G HN 0.544 nan 8.290 nan 0.000 0.554 26 E N 0.676 120.840 120.200 -0.060 0.000 2.076 26 E HA 0.184 4.535 4.350 0.001 0.000 0.190 26 E C 2.625 179.186 176.600 -0.066 0.000 0.979 26 E CA 1.296 57.664 56.400 -0.053 0.000 0.807 26 E CB -0.432 29.242 29.700 -0.043 0.000 0.761 26 E HN 0.249 nan 8.360 nan 0.000 0.454 27 A N 0.529 123.299 122.820 -0.083 0.000 1.872 27 A HA -0.059 4.261 4.320 0.001 0.000 0.214 27 A C 2.198 179.748 177.584 -0.056 0.000 1.187 27 A CA 1.299 53.290 52.037 -0.077 0.000 0.614 27 A CB -0.808 18.134 19.000 -0.097 0.000 0.826 27 A HN 0.377 nan 8.150 nan 0.000 0.442 28 L N 0.073 121.260 121.223 -0.061 0.000 2.083 28 L HA -0.022 4.318 4.340 0.001 0.000 0.209 28 L C 2.420 179.250 176.870 -0.067 0.000 1.083 28 L CA 2.058 56.861 54.840 -0.062 0.000 0.752 28 L CB -0.746 41.267 42.059 -0.077 0.000 0.899 28 L HN 0.331 nan 8.230 nan 0.000 0.433 29 G N -1.076 107.688 108.800 -0.059 0.000 2.418 29 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 29 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 29 G C 1.808 176.671 174.900 -0.061 0.000 1.158 29 G CA 0.704 45.772 45.100 -0.053 0.000 0.771 29 G HN 0.333 nan 8.290 nan 0.000 0.545 30 R N -0.786 119.675 120.500 -0.065 0.000 2.090 30 R HA 0.100 4.441 4.340 0.001 0.000 0.228 30 R C 2.490 178.737 176.300 -0.088 0.000 1.110 30 R CA 0.715 56.764 56.100 -0.086 0.000 0.973 30 R CB -0.373 29.876 30.300 -0.085 0.000 0.869 30 R HN 0.366 nan 8.270 nan 0.000 0.440 31 L N 0.790 121.995 121.223 -0.030 0.000 2.012 31 L HA -0.187 4.154 4.340 0.001 0.000 0.210 31 L C 1.805 178.667 176.870 -0.014 0.000 1.073 31 L CA 1.704 56.571 54.840 0.045 0.000 0.748 31 L CB -0.351 41.745 42.059 0.063 0.000 0.891 31 L HN 0.082 nan 8.230 nan 0.000 0.431 32 L N -1.466 119.736 121.223 -0.036 0.000 2.141 32 L HA -0.123 4.218 4.340 0.001 0.000 0.209 32 L C 2.257 179.085 176.870 -0.071 0.000 1.094 32 L CA 1.197 56.018 54.840 -0.032 0.000 0.763 32 L CB -0.610 41.434 42.059 -0.026 0.000 0.908 32 L HN 0.125 nan 8.230 nan 0.000 0.437 33 V N -2.229 117.624 119.914 -0.101 0.000 2.500 33 V HA -0.103 4.018 4.120 0.001 0.000 0.243 33 V C 2.182 178.150 176.094 -0.209 0.000 1.039 33 V CA 0.971 63.199 62.300 -0.121 0.000 1.053 33 V CB 0.024 31.783 31.823 -0.107 0.000 0.695 33 V HN 0.170 nan 8.190 nan 0.000 0.463 34 V N -1.439 118.279 119.914 -0.327 0.000 2.591 34 V HA -0.060 4.060 4.120 0.001 0.000 0.249 34 V C 0.709 176.274 176.094 -0.882 0.000 1.053 34 V CA 1.216 63.153 62.300 -0.606 0.000 1.068 34 V CB -0.508 30.876 31.823 -0.731 0.000 0.689 34 V HN 0.608 nan 8.190 nan 0.000 0.462 35 Y N -0.380 119.675 120.300 -0.409 0.000 2.658 35 Y HA 0.401 4.951 4.550 0.001 0.000 0.362 35 Y C -1.831 173.589 175.900 -0.801 0.000 1.017 35 Y CA -3.097 54.431 58.100 -0.954 0.000 1.134 35 Y CB 0.328 38.156 38.460 -1.054 0.000 1.144 35 Y HN 0.165 nan 8.280 nan 0.000 0.655 36 P HA -0.217 nan 4.420 nan 0.000 0.218 36 P C 1.306 178.648 177.300 0.069 0.000 1.146 36 P CA 1.754 64.822 63.100 -0.055 0.000 0.813 36 P CB -0.090 31.636 31.700 0.043 0.000 0.778 37 W N 0.496 121.859 121.300 0.106 0.000 2.392 37 W HA -0.144 4.517 4.660 0.001 0.000 0.279 37 W C 1.688 178.254 176.519 0.079 0.000 1.225 37 W CA 1.539 58.920 57.345 0.061 0.000 1.233 37 W CB -2.630 26.856 29.460 0.044 0.000 1.122 37 W HN -0.033 nan 8.180 nan 0.000 0.561 38 T N -1.266 113.283 114.554 -0.007 0.000 3.025 38 T HA -0.192 4.158 4.350 0.001 0.000 0.270 38 T C 1.483 176.390 174.700 0.346 0.000 1.126 38 T CA 1.532 63.748 62.100 0.194 0.000 1.105 38 T CB -0.552 68.386 68.868 0.117 0.000 0.884 38 T HN 0.507 nan 8.240 nan 0.000 0.522 39 Q N 0.976 120.903 119.800 0.212 0.000 2.291 39 Q HA -0.074 4.267 4.340 0.001 0.000 0.205 39 Q C 2.612 178.641 176.000 0.049 0.000 0.970 39 Q CA 0.980 56.924 55.803 0.235 0.000 0.876 39 Q CB -0.319 28.499 28.738 0.133 0.000 0.935 39 Q HN 0.767 nan 8.270 nan 0.000 0.455 40 R N 0.534 120.957 120.500 -0.128 0.000 2.140 40 R HA -0.199 4.142 4.340 0.001 0.000 0.250 40 R C 1.360 177.336 176.300 -0.539 0.000 1.150 40 R CA 1.946 57.822 56.100 -0.375 0.000 0.966 40 R CB -0.798 29.169 30.300 -0.554 0.000 0.869 40 R HN 0.214 nan 8.270 nan 0.000 0.445 41 F N 0.010 119.666 119.950 -0.491 0.000 2.661 41 F HA 0.130 4.657 4.527 0.001 0.000 0.298 41 F C 0.935 176.145 175.800 -0.984 0.000 1.137 41 F CA 0.352 57.866 58.000 -0.810 0.000 1.454 41 F CB 0.024 38.297 39.000 -1.211 0.000 1.103 41 F HN -0.087 nan 8.300 nan 0.000 0.577 42 F N -0.333 119.504 119.950 -0.190 0.000 2.684 42 F HA 0.219 4.747 4.527 0.001 0.000 0.298 42 F C 1.557 177.186 175.800 -0.285 0.000 1.120 42 F CA -0.764 56.901 58.000 -0.558 0.000 1.332 42 F CB -0.920 37.623 39.000 -0.761 0.000 0.986 42 F HN -0.029 nan 8.300 nan 0.000 0.524 43 E N 0.546 120.715 120.200 -0.052 0.000 2.130 43 E HA -0.227 4.123 4.350 0.001 0.000 0.196 43 E C 2.159 178.820 176.600 0.102 0.000 0.998 43 E CA 1.822 58.237 56.400 0.024 0.000 0.806 43 E CB -0.035 29.660 29.700 -0.009 0.000 0.738 43 E HN 0.410 nan 8.360 nan 0.000 0.459 44 S N -0.268 115.519 115.700 0.146 0.000 2.561 44 S HA -0.037 4.434 4.470 0.001 0.000 0.225 44 S C 1.492 176.326 174.600 0.391 0.000 0.977 44 S CA 0.085 58.424 58.200 0.231 0.000 0.926 44 S CB -0.171 63.157 63.200 0.213 0.000 0.769 44 S HN 0.090 nan 8.310 nan 0.000 0.533 45 F N 2.858 122.873 119.950 0.109 0.000 2.293 45 F HA 0.337 4.864 4.527 0.001 0.000 0.300 45 F C 2.023 177.862 175.800 0.065 0.000 1.086 45 F CA 0.002 58.061 58.000 0.098 0.000 1.375 45 F CB -1.063 38.014 39.000 0.129 0.000 1.045 45 F HN 0.537 nan 8.300 nan 0.000 0.516 46 G N -0.444 108.504 108.800 0.247 0.000 2.460 46 G HA2 -0.203 3.757 3.960 0.001 0.000 0.207 46 G HA3 -0.203 3.757 3.960 0.001 0.000 0.207 46 G C -1.031 173.940 174.900 0.119 0.000 1.170 46 G CA -0.389 44.795 45.100 0.141 0.000 1.151 46 G HN 0.113 nan 8.290 nan 0.000 0.575 47 D N 1.219 121.671 120.400 0.086 0.000 2.382 47 D HA 0.465 5.105 4.640 0.001 0.000 0.259 47 D C 1.233 177.577 176.300 0.074 0.000 1.224 47 D CA 0.231 54.270 54.000 0.066 0.000 0.894 47 D CB 0.304 41.131 40.800 0.045 0.000 1.127 47 D HN 0.448 nan 8.370 nan 0.000 0.487 48 L N 2.875 124.139 121.223 0.069 0.000 3.229 48 L HA 0.062 4.402 4.340 0.001 0.000 0.286 48 L C 1.946 178.840 176.870 0.040 0.000 1.239 48 L CA -0.149 54.729 54.840 0.062 0.000 1.035 48 L CB 0.161 42.269 42.059 0.082 0.000 1.408 48 L HN 0.348 nan 8.230 nan 0.000 0.593 49 S N -0.680 115.040 115.700 0.034 0.000 2.370 49 S HA -0.086 4.384 4.470 0.001 0.000 0.226 49 S C 1.099 175.707 174.600 0.014 0.000 1.033 49 S CA 1.272 59.486 58.200 0.024 0.000 1.011 49 S CB -0.566 62.646 63.200 0.020 0.000 0.852 49 S HN 0.507 nan 8.310 nan 0.000 0.457 50 T N -2.988 111.572 114.554 0.010 0.000 2.916 50 T HA 0.590 4.940 4.350 0.001 0.000 0.292 50 T C -2.706 171.991 174.700 -0.006 0.000 1.064 50 T CA -1.980 60.120 62.100 0.000 0.000 1.011 50 T CB 1.522 70.389 68.868 -0.001 0.000 1.152 50 T HN -0.206 nan 8.240 nan 0.000 0.510 51 P HA -0.097 nan 4.420 nan 0.000 0.216 51 P C 1.012 178.299 177.300 -0.022 0.000 1.153 51 P CA 1.110 64.194 63.100 -0.027 0.000 0.858 51 P CB 0.045 31.723 31.700 -0.037 0.000 0.789 52 D N -1.036 119.354 120.400 -0.017 0.000 2.117 52 D HA -0.096 4.545 4.640 0.001 0.000 0.198 52 D C 2.008 178.304 176.300 -0.006 0.000 0.982 52 D CA 1.424 55.416 54.000 -0.013 0.000 0.828 52 D CB -0.632 40.160 40.800 -0.012 0.000 0.967 52 D HN 0.029 nan 8.370 nan 0.000 0.464 53 A N 0.989 123.809 122.820 0.000 0.000 1.873 53 A HA -0.192 4.128 4.320 0.001 0.000 0.218 53 A C 2.585 180.178 177.584 0.016 0.000 1.193 53 A CA 1.873 53.916 52.037 0.010 0.000 0.629 53 A CB -0.958 18.052 19.000 0.017 0.000 0.826 53 A HN 0.140 nan 8.150 nan 0.000 0.447 54 V N 0.275 120.197 119.914 0.013 0.000 2.231 54 V HA -0.353 3.767 4.120 0.001 0.000 0.248 54 V C 2.669 178.765 176.094 0.003 0.000 1.054 54 V CA 2.246 64.554 62.300 0.014 0.000 1.015 54 V CB -0.878 30.944 31.823 -0.001 0.000 0.638 54 V HN 0.550 nan 8.190 nan 0.000 0.444 55 M N 0.660 120.254 119.600 -0.010 0.000 2.279 55 M HA -0.043 4.437 4.480 0.001 0.000 0.264 55 M C 2.050 178.344 176.300 -0.011 0.000 1.062 55 M CA 1.918 57.208 55.300 -0.016 0.000 1.099 55 M CB -1.509 31.076 32.600 -0.025 0.000 1.394 55 M HN 0.502 nan 8.290 nan 0.000 0.426 56 G N 0.035 108.832 108.800 -0.006 0.000 3.042 56 G HA2 -0.064 3.896 3.960 0.001 0.000 0.212 56 G HA3 -0.064 3.896 3.960 0.001 0.000 0.212 56 G C 0.543 175.441 174.900 -0.002 0.000 1.166 56 G CA -0.260 44.837 45.100 -0.005 0.000 0.767 56 G HN 0.359 nan 8.290 nan 0.000 0.546 57 N N 1.346 120.050 118.700 0.006 0.000 2.420 57 N HA 0.134 4.874 4.740 0.001 0.000 0.262 57 N C -1.467 174.035 175.510 -0.014 0.000 1.144 57 N CA -1.633 51.424 53.050 0.012 0.000 0.952 57 N CB 2.165 40.683 38.487 0.052 0.000 1.081 57 N HN -0.083 nan 8.380 nan 0.000 0.480 58 P HA -0.074 nan 4.420 nan 0.000 0.218 58 P C 0.828 178.059 177.300 -0.115 0.000 1.149 58 P CA 1.245 64.311 63.100 -0.058 0.000 0.817 58 P CB 0.517 32.187 31.700 -0.050 0.000 0.785 59 K N -0.448 119.842 120.400 -0.184 0.000 2.057 59 K HA -0.051 4.270 4.320 0.001 0.000 0.206 59 K C 2.002 178.352 176.600 -0.418 0.000 1.050 59 K CA 0.923 56.923 56.287 -0.478 0.000 0.935 59 K CB -1.222 30.838 32.500 -0.733 0.000 0.715 59 K HN -0.079 nan 8.250 nan 0.000 0.439 60 V N 1.431 121.305 119.914 -0.067 0.000 2.343 60 V HA -0.281 3.840 4.120 0.001 0.000 0.247 60 V C 1.916 178.026 176.094 0.026 0.000 1.051 60 V CA 1.746 64.102 62.300 0.092 0.000 1.036 60 V CB -0.360 31.510 31.823 0.078 0.000 0.654 60 V HN 0.306 nan 8.190 nan 0.000 0.451 61 K N 0.547 120.938 120.400 -0.016 0.000 2.002 61 K HA -0.126 4.195 4.320 0.001 0.000 0.209 61 K C 2.329 178.919 176.600 -0.017 0.000 1.048 61 K CA 1.577 57.852 56.287 -0.021 0.000 0.930 61 K CB -0.495 31.989 32.500 -0.027 0.000 0.714 61 K HN 0.451 nan 8.250 nan 0.000 0.438 62 A N 1.113 123.913 122.820 -0.034 0.000 1.972 62 A HA -0.215 4.106 4.320 0.001 0.000 0.219 62 A C 1.969 179.582 177.584 0.047 0.000 1.169 62 A CA 1.741 53.769 52.037 -0.015 0.000 0.635 62 A CB -0.692 18.276 19.000 -0.053 0.000 0.810 62 A HN 0.353 nan 8.150 nan 0.000 0.446 63 H N -0.295 118.761 119.070 -0.023 0.000 2.357 63 H HA 0.012 4.568 4.556 0.001 0.000 0.301 63 H C 2.217 177.591 175.328 0.077 0.000 1.082 63 H CA 1.674 57.778 56.048 0.093 0.000 1.342 63 H CB -0.637 29.304 29.762 0.299 0.000 1.389 63 H HN 0.324 nan 8.280 nan 0.000 0.511 64 G N 0.923 109.700 108.800 -0.038 0.000 2.446 64 G HA2 -0.332 3.628 3.960 0.001 0.000 0.217 64 G HA3 -0.332 3.628 3.960 0.001 0.000 0.217 64 G C 1.574 176.439 174.900 -0.059 0.000 1.168 64 G CA 1.218 46.270 45.100 -0.080 0.000 0.771 64 G HN 0.623 nan 8.290 nan 0.000 0.551 65 K N 0.518 120.904 120.400 -0.025 0.000 2.217 65 K HA 0.065 4.385 4.320 0.001 0.000 0.202 65 K C 2.203 178.817 176.600 0.023 0.000 1.051 65 K CA 1.366 57.655 56.287 0.004 0.000 0.952 65 K CB -0.136 32.370 32.500 0.010 0.000 0.736 65 K HN 0.371 nan 8.250 nan 0.000 0.453 66 K N 1.239 121.642 120.400 0.005 0.000 2.116 66 K HA -0.040 4.280 4.320 0.001 0.000 0.203 66 K C 1.788 178.404 176.600 0.027 0.000 1.052 66 K CA 1.404 57.713 56.287 0.036 0.000 0.952 66 K CB -0.008 32.536 32.500 0.074 0.000 0.729 66 K HN 0.068 nan 8.250 nan 0.000 0.446 67 T N 1.964 116.475 114.554 -0.072 0.000 2.643 67 T HA -0.109 4.241 4.350 0.001 0.000 0.264 67 T C 1.580 176.321 174.700 0.068 0.000 1.045 67 T CA 1.054 63.120 62.100 -0.056 0.000 1.155 67 T CB -0.137 68.606 68.868 -0.209 0.000 0.863 67 T HN 0.135 nan 8.240 nan 0.000 0.420 68 L N 0.913 122.172 121.223 0.061 0.000 2.201 68 L HA 0.015 4.356 4.340 0.001 0.000 0.212 68 L C 2.723 179.754 176.870 0.268 0.000 1.105 68 L CA 1.440 56.374 54.840 0.157 0.000 0.775 68 L CB -1.357 40.754 42.059 0.086 0.000 0.913 68 L HN 0.398 nan 8.230 nan 0.000 0.440 69 G N -0.430 108.485 108.800 0.192 0.000 2.446 69 G HA2 -0.308 3.653 3.960 0.001 0.000 0.217 69 G HA3 -0.308 3.653 3.960 0.001 0.000 0.217 69 G C 1.704 176.731 174.900 0.212 0.000 1.168 69 G CA 0.900 46.118 45.100 0.196 0.000 0.771 69 G HN 0.514 nan 8.290 nan 0.000 0.551 70 A N 0.236 123.180 122.820 0.207 0.000 1.902 70 A HA 0.080 4.400 4.320 0.001 0.000 0.217 70 A C 2.182 179.961 177.584 0.325 0.000 1.181 70 A CA 1.572 53.748 52.037 0.232 0.000 0.623 70 A CB -0.558 18.592 19.000 0.250 0.000 0.818 70 A HN 0.401 nan 8.150 nan 0.000 0.443 71 F N 0.810 120.852 119.950 0.153 0.000 2.095 71 F HA -0.183 4.344 4.527 0.001 0.000 0.298 71 F C 2.754 178.557 175.800 0.005 0.000 1.104 71 F CA 1.935 59.984 58.000 0.083 0.000 1.232 71 F CB -0.469 38.527 39.000 -0.008 0.000 0.987 71 F HN 0.240 nan 8.300 nan 0.000 0.475 72 S N 0.114 116.012 115.700 0.330 0.000 2.359 72 S HA -0.239 4.232 4.470 0.001 0.000 0.223 72 S C 1.734 176.369 174.600 0.059 0.000 1.039 72 S CA 1.961 60.298 58.200 0.229 0.000 1.042 72 S CB -0.671 62.845 63.200 0.527 0.000 0.915 72 S HN 0.528 nan 8.310 nan 0.000 0.439 73 D N 0.395 120.844 120.400 0.083 0.000 2.310 73 D HA 0.007 4.647 4.640 0.001 0.000 0.212 73 D C 1.877 178.163 176.300 -0.023 0.000 0.965 73 D CA 1.024 55.040 54.000 0.027 0.000 0.879 73 D CB -0.846 39.976 40.800 0.037 0.000 0.921 73 D HN 0.560 nan 8.370 nan 0.000 0.510 74 G N 0.413 109.175 108.800 -0.062 0.000 2.511 74 G HA2 -0.080 3.881 3.960 0.001 0.000 0.217 74 G HA3 -0.080 3.881 3.960 0.001 0.000 0.217 74 G C 1.671 176.481 174.900 -0.150 0.000 1.133 74 G CA -0.138 44.915 45.100 -0.079 0.000 0.792 74 G HN 0.244 nan 8.290 nan 0.000 0.539 75 L N 0.588 121.645 121.223 -0.277 0.000 2.201 75 L HA -0.006 4.334 4.340 0.001 0.000 0.212 75 L C 3.112 179.846 176.870 -0.225 0.000 1.105 75 L CA 0.813 55.458 54.840 -0.325 0.000 0.775 75 L CB -0.170 41.630 42.059 -0.433 0.000 0.913 75 L HN 0.301 nan 8.230 nan 0.000 0.440 76 A N -1.874 120.818 122.820 -0.213 0.000 2.167 76 A HA -0.067 4.254 4.320 0.001 0.000 0.214 76 A C 1.082 178.382 177.584 -0.474 0.000 1.151 76 A CA 0.648 52.491 52.037 -0.324 0.000 0.735 76 A CB -0.271 18.498 19.000 -0.385 0.000 0.802 76 A HN 0.430 nan 8.150 nan 0.000 0.467 77 H N -0.504 118.483 119.070 -0.139 0.000 2.591 77 H HA 0.292 4.848 4.556 0.001 0.000 0.241 77 H C 0.660 175.912 175.328 -0.127 0.000 1.292 77 H CA -0.293 55.677 56.048 -0.130 0.000 1.022 77 H CB 0.152 29.820 29.762 -0.156 0.000 1.875 77 H HN 0.309 nan 8.280 nan 0.000 0.570 78 L N -0.275 120.915 121.223 -0.055 0.000 2.191 78 L HA -0.146 4.194 4.340 0.001 0.000 0.212 78 L C 1.633 178.470 176.870 -0.055 0.000 1.103 78 L CA 1.131 55.919 54.840 -0.086 0.000 0.769 78 L CB 0.019 41.996 42.059 -0.136 0.000 0.908 78 L HN 0.198 nan 8.230 nan 0.000 0.438 79 D N -0.348 120.033 120.400 -0.032 0.000 2.317 79 D HA -0.082 4.559 4.640 0.001 0.000 0.211 79 D C 0.579 176.870 176.300 -0.016 0.000 0.966 79 D CA 0.829 54.817 54.000 -0.020 0.000 0.876 79 D CB -0.010 40.781 40.800 -0.015 0.000 0.927 79 D HN 0.222 nan 8.370 nan 0.000 0.519 80 N N 0.284 118.977 118.700 -0.012 0.000 2.711 80 N HA 0.114 4.854 4.740 0.001 0.000 0.263 80 N C 0.630 176.103 175.510 -0.062 0.000 1.667 80 N CA -0.066 52.957 53.050 -0.044 0.000 0.785 80 N CB 0.223 38.677 38.487 -0.056 0.000 1.231 80 N HN -0.147 nan 8.380 nan 0.000 0.503 81 L N 0.551 121.754 121.223 -0.033 0.000 2.044 81 L HA -0.018 4.322 4.340 0.001 0.000 0.205 81 L C 2.058 178.956 176.870 0.046 0.000 1.075 81 L CA 0.979 55.846 54.840 0.044 0.000 0.747 81 L CB -0.151 41.934 42.059 0.044 0.000 0.903 81 L HN 0.373 nan 8.230 nan 0.000 0.435 82 K N 0.195 120.539 120.400 -0.093 0.000 2.009 82 K HA -0.157 4.164 4.320 0.001 0.000 0.210 82 K C 2.146 178.682 176.600 -0.106 0.000 1.049 82 K CA 1.516 57.648 56.287 -0.259 0.000 0.929 82 K CB -0.709 31.436 32.500 -0.591 0.000 0.714 82 K HN 0.394 nan 8.250 nan 0.000 0.440 83 G N 0.940 109.677 108.800 -0.105 0.000 2.476 83 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 83 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 83 G C 1.501 176.318 174.900 -0.138 0.000 1.164 83 G CA 1.613 46.660 45.100 -0.087 0.000 0.768 83 G HN 0.260 nan 8.290 nan 0.000 0.560 84 T N 0.533 114.936 114.554 -0.252 0.000 2.788 84 T HA -0.037 4.314 4.350 0.001 0.000 0.268 84 T C 1.645 176.026 174.700 -0.532 0.000 1.044 84 T CA 0.964 62.776 62.100 -0.480 0.000 1.139 84 T CB -0.220 68.232 68.868 -0.693 0.000 0.867 84 T HN 0.259 nan 8.240 nan 0.000 0.454 85 F N 0.350 120.271 119.950 -0.049 0.000 2.678 85 F HA 0.562 5.090 4.527 0.001 0.000 0.305 85 F C 2.065 177.909 175.800 0.073 0.000 1.090 85 F CA -0.770 57.221 58.000 -0.016 0.000 1.272 85 F CB -0.508 38.453 39.000 -0.065 0.000 1.060 85 F HN 0.061 nan 8.300 nan 0.000 0.576 86 A N 0.225 123.203 122.820 0.263 0.000 1.859 86 A HA -0.240 4.080 4.320 0.001 0.000 0.217 86 A C 2.337 179.986 177.584 0.107 0.000 1.198 86 A CA 2.753 54.941 52.037 0.252 0.000 0.629 86 A CB -1.280 17.861 19.000 0.235 0.000 0.830 86 A HN 0.291 nan 8.150 nan 0.000 0.446 87 T N 0.358 114.955 114.554 0.072 0.000 2.665 87 T HA -0.148 4.202 4.350 0.001 0.000 0.268 87 T C 1.804 176.565 174.700 0.102 0.000 1.035 87 T CA 1.625 63.759 62.100 0.056 0.000 1.151 87 T CB -0.433 68.454 68.868 0.031 0.000 0.862 87 T HN 0.358 nan 8.240 nan 0.000 0.438 88 L N 0.637 121.954 121.223 0.156 0.000 2.083 88 L HA -0.096 4.244 4.340 0.001 0.000 0.209 88 L C 2.855 179.901 176.870 0.293 0.000 1.083 88 L CA 0.978 55.969 54.840 0.252 0.000 0.752 88 L CB -0.527 41.698 42.059 0.277 0.000 0.899 88 L HN 0.288 nan 8.230 nan 0.000 0.433 89 S N -0.199 115.615 115.700 0.190 0.000 2.368 89 S HA -0.210 4.261 4.470 0.001 0.000 0.225 89 S C 1.814 176.473 174.600 0.099 0.000 1.030 89 S CA 1.503 59.815 58.200 0.187 0.000 0.999 89 S CB -0.076 63.202 63.200 0.130 0.000 0.844 89 S HN 0.452 nan 8.310 nan 0.000 0.459 90 E N 0.379 120.601 120.200 0.037 0.000 2.051 90 E HA -0.148 4.203 4.350 0.001 0.000 0.192 90 E C 2.128 178.708 176.600 -0.033 0.000 0.991 90 E CA 1.259 57.643 56.400 -0.026 0.000 0.799 90 E CB -0.353 29.339 29.700 -0.013 0.000 0.748 90 E HN 0.424 nan 8.360 nan 0.000 0.449 91 L N 0.971 122.212 121.223 0.030 0.000 2.042 91 L HA -0.215 4.126 4.340 0.001 0.000 0.210 91 L C 2.007 178.809 176.870 -0.113 0.000 1.076 91 L CA 2.022 56.845 54.840 -0.029 0.000 0.749 91 L CB -0.450 41.619 42.059 0.018 0.000 0.893 91 L HN 0.086 nan 8.230 nan 0.000 0.432 92 H N -2.105 116.958 119.070 -0.012 0.000 2.357 92 H HA -0.154 4.402 4.556 0.001 0.000 0.301 92 H C 2.379 177.649 175.328 -0.096 0.000 1.082 92 H CA 1.832 57.926 56.048 0.076 0.000 1.342 92 H CB -0.706 29.297 29.762 0.401 0.000 1.389 92 H HN 0.555 nan 8.280 nan 0.000 0.511 93 C N 0.536 119.623 119.300 -0.355 0.000 2.541 93 C HA -0.103 4.358 4.460 0.001 0.000 0.282 93 C C 2.233 177.026 174.990 -0.329 0.000 1.263 93 C CA 1.205 59.795 59.018 -0.713 0.000 1.709 93 C CB -0.530 26.512 27.740 -1.164 0.000 2.097 93 C HN 0.568 nan 8.230 nan 0.000 0.480 94 D N 0.326 120.583 120.400 -0.237 0.000 2.123 94 D HA -0.050 4.590 4.640 0.001 0.000 0.200 94 D C 2.191 178.361 176.300 -0.217 0.000 0.976 94 D CA 1.135 55.063 54.000 -0.120 0.000 0.831 94 D CB -0.330 40.461 40.800 -0.015 0.000 0.974 94 D HN 0.524 nan 8.370 nan 0.000 0.469 95 K N 0.011 120.217 120.400 -0.323 0.000 2.287 95 K HA 0.223 4.543 4.320 0.001 0.000 0.199 95 K C 2.226 178.451 176.600 -0.626 0.000 1.061 95 K CA 0.140 56.205 56.287 -0.370 0.000 0.976 95 K CB 0.143 32.544 32.500 -0.166 0.000 0.898 95 K HN 0.174 nan 8.250 nan 0.000 0.492 96 L N 0.412 121.320 121.223 -0.525 0.000 2.477 96 L HA 0.127 4.467 4.340 0.001 0.000 0.220 96 L C -0.298 176.419 176.870 -0.255 0.000 1.106 96 L CA 0.072 54.705 54.840 -0.345 0.000 0.851 96 L CB -0.588 41.308 42.059 -0.271 0.000 0.994 96 L HN 0.263 nan 8.230 nan 0.000 0.462 97 H N -0.728 118.385 119.070 0.071 0.000 2.748 97 H HA -0.092 4.465 4.556 0.001 0.000 0.322 97 H C -0.548 174.939 175.328 0.264 0.000 1.208 97 H CA 0.105 56.235 56.048 0.136 0.000 1.151 97 H CB -2.092 27.732 29.762 0.103 0.000 1.505 97 H HN 0.082 nan 8.280 nan 0.000 0.429 98 V N 1.251 121.329 119.914 0.272 0.000 2.370 98 V HA 0.081 4.202 4.120 0.001 0.000 0.279 98 V C 0.965 177.138 176.094 0.132 0.000 1.029 98 V CA -0.697 61.694 62.300 0.152 0.000 0.870 98 V CB 2.026 33.806 31.823 -0.071 0.000 0.984 98 V HN 0.329 nan 8.190 nan 0.000 0.451 99 D N 6.963 127.420 120.400 0.096 0.000 2.434 99 D HA 0.100 4.740 4.640 0.001 0.000 0.252 99 D C -1.546 174.488 176.300 -0.443 0.000 1.185 99 D CA -1.686 52.267 54.000 -0.079 0.000 0.886 99 D CB 1.834 42.647 40.800 0.022 0.000 1.148 99 D HN 0.227 nan 8.370 nan 0.000 0.483 100 P HA -0.159 nan 4.420 nan 0.000 0.220 100 P C 0.920 177.873 177.300 -0.577 0.000 1.144 100 P CA 0.874 63.457 63.100 -0.860 0.000 0.800 100 P CB 0.290 31.662 31.700 -0.546 0.000 0.772 101 E N -0.089 119.910 120.200 -0.334 0.000 2.160 101 E HA -0.192 4.159 4.350 0.001 0.000 0.195 101 E C 1.768 178.267 176.600 -0.169 0.000 0.991 101 E CA 1.258 57.556 56.400 -0.170 0.000 0.810 101 E CB -0.921 28.734 29.700 -0.075 0.000 0.742 101 E HN 0.191 nan 8.360 nan 0.000 0.466 102 N N -0.300 118.241 118.700 -0.265 0.000 2.104 102 N HA -0.162 4.578 4.740 0.001 0.000 0.190 102 N C 1.506 176.952 175.510 -0.106 0.000 1.024 102 N CA 1.378 54.317 53.050 -0.185 0.000 0.853 102 N CB -0.352 38.017 38.487 -0.197 0.000 1.008 102 N HN 0.254 nan 8.380 nan 0.000 0.424 103 F N 1.736 121.660 119.950 -0.044 0.000 2.171 103 F HA -0.021 4.507 4.527 0.001 0.000 0.300 103 F C 2.399 178.170 175.800 -0.048 0.000 1.090 103 F CA 0.684 58.647 58.000 -0.062 0.000 1.293 103 F CB -0.685 38.253 39.000 -0.103 0.000 1.013 103 F HN -0.051 nan 8.300 nan 0.000 0.486 104 R N 0.611 121.164 120.500 0.088 0.000 2.092 104 R HA -0.041 4.299 4.340 0.001 0.000 0.231 104 R C 2.258 178.559 176.300 0.002 0.000 1.119 104 R CA 1.059 57.184 56.100 0.041 0.000 0.970 104 R CB -1.103 29.203 30.300 0.009 0.000 0.864 104 R HN 0.364 nan 8.270 nan 0.000 0.440 105 L N 0.508 121.695 121.223 -0.059 0.000 2.027 105 L HA -0.149 4.192 4.340 0.001 0.000 0.206 105 L C 2.484 179.340 176.870 -0.023 0.000 1.074 105 L CA 0.707 55.457 54.840 -0.150 0.000 0.745 105 L CB -0.607 41.222 42.059 -0.384 0.000 0.898 105 L HN 0.076 nan 8.230 nan 0.000 0.433 106 L N 0.481 121.720 121.223 0.027 0.000 2.131 106 L HA -0.061 4.280 4.340 0.001 0.000 0.210 106 L C 2.299 179.189 176.870 0.032 0.000 1.092 106 L CA 1.902 56.770 54.840 0.047 0.000 0.759 106 L CB -0.948 41.156 42.059 0.075 0.000 0.903 106 L HN 0.149 nan 8.230 nan 0.000 0.435 107 G N -0.750 108.083 108.800 0.055 0.000 2.433 107 G HA2 -0.305 3.655 3.960 0.001 0.000 0.216 107 G HA3 -0.305 3.655 3.960 0.001 0.000 0.216 107 G C 1.432 176.375 174.900 0.073 0.000 1.186 107 G CA 0.780 45.924 45.100 0.073 0.000 0.779 107 G HN 0.436 nan 8.290 nan 0.000 0.543 108 N N 0.334 119.077 118.700 0.072 0.000 2.149 108 N HA -0.097 4.643 4.740 0.001 0.000 0.188 108 N C 2.267 177.823 175.510 0.076 0.000 1.019 108 N CA 1.025 54.126 53.050 0.084 0.000 0.857 108 N CB -0.513 38.026 38.487 0.086 0.000 0.997 108 N HN 0.191 nan 8.380 nan 0.000 0.426 109 V N 1.058 121.016 119.914 0.073 0.000 2.427 109 V HA -0.132 3.988 4.120 0.001 0.000 0.248 109 V C 2.290 178.376 176.094 -0.013 0.000 1.051 109 V CA 0.794 63.124 62.300 0.050 0.000 1.048 109 V CB -0.435 31.432 31.823 0.072 0.000 0.666 109 V HN 0.178 nan 8.190 nan 0.000 0.456 110 L N 0.062 121.269 121.223 -0.027 0.000 1.989 110 L HA -0.137 4.204 4.340 0.001 0.000 0.211 110 L C 2.399 179.222 176.870 -0.080 0.000 1.071 110 L CA 1.990 56.786 54.840 -0.074 0.000 0.749 110 L CB -0.611 41.375 42.059 -0.122 0.000 0.890 110 L HN 0.140 nan 8.230 nan 0.000 0.431 111 V N -1.151 118.753 119.914 -0.016 0.000 2.392 111 V HA -0.368 3.753 4.120 0.001 0.000 0.249 111 V C 2.648 178.649 176.094 -0.155 0.000 1.059 111 V CA 1.849 64.131 62.300 -0.030 0.000 1.051 111 V CB -0.884 31.033 31.823 0.156 0.000 0.658 111 V HN 0.647 nan 8.190 nan 0.000 0.455 112 C N -0.608 118.652 119.300 -0.068 0.000 2.429 112 C HA -0.110 4.350 4.460 0.001 0.000 0.277 112 C C 2.730 177.656 174.990 -0.106 0.000 1.262 112 C CA 0.883 59.861 59.018 -0.068 0.000 1.733 112 C CB -0.906 26.817 27.740 -0.028 0.000 2.010 112 C HN 0.456 nan 8.230 nan 0.000 0.483 113 V N 1.132 120.977 119.914 -0.115 0.000 2.427 113 V HA -0.192 3.928 4.120 0.001 0.000 0.248 113 V C 2.284 178.290 176.094 -0.147 0.000 1.051 113 V CA 1.719 63.964 62.300 -0.092 0.000 1.048 113 V CB -0.625 31.114 31.823 -0.140 0.000 0.666 113 V HN 0.561 nan 8.190 nan 0.000 0.456 114 L N 0.217 121.251 121.223 -0.315 0.000 2.093 114 L HA -0.086 4.255 4.340 0.001 0.000 0.208 114 L C 2.757 179.355 176.870 -0.454 0.000 1.085 114 L CA 1.437 56.064 54.840 -0.354 0.000 0.755 114 L CB -0.881 40.842 42.059 -0.560 0.000 0.904 114 L HN 0.339 nan 8.230 nan 0.000 0.435 115 A N -0.917 121.474 122.820 -0.715 0.000 1.933 115 A HA -0.262 4.059 4.320 0.001 0.000 0.218 115 A C 2.286 179.836 177.584 -0.056 0.000 1.175 115 A CA 1.570 53.380 52.037 -0.379 0.000 0.628 115 A CB -0.904 17.979 19.000 -0.196 0.000 0.814 115 A HN 0.491 nan 8.150 nan 0.000 0.444 116 H N -1.694 117.306 119.070 -0.118 0.000 2.326 116 H HA -0.147 4.409 4.556 0.001 0.000 0.301 116 H C 2.052 177.305 175.328 -0.125 0.000 1.081 116 H CA 1.993 57.995 56.048 -0.077 0.000 1.334 116 H CB 0.059 29.797 29.762 -0.041 0.000 1.385 116 H HN 0.632 nan 8.280 nan 0.000 0.504 117 H N -1.119 117.760 119.070 -0.319 0.000 2.436 117 H HA -0.021 4.535 4.556 0.001 0.000 0.294 117 H C 1.326 176.219 175.328 -0.725 0.000 1.048 117 H CA 1.387 57.099 56.048 -0.560 0.000 1.353 117 H CB 0.005 29.350 29.762 -0.694 0.000 1.414 117 H HN 0.290 nan 8.280 nan 0.000 0.536 118 F N -0.732 119.203 119.950 -0.025 0.000 2.721 118 F HA 0.251 4.778 4.527 0.001 0.000 0.301 118 F C 1.955 177.769 175.800 0.024 0.000 1.096 118 F CA 0.480 58.487 58.000 0.011 0.000 1.308 118 F CB -0.017 39.031 39.000 0.080 0.000 1.086 118 F HN 0.279 nan 8.300 nan 0.000 0.587 119 G N 2.018 110.874 108.800 0.094 0.000 2.651 119 G HA2 -0.487 3.474 3.960 0.001 0.000 0.315 119 G HA3 -0.487 3.474 3.960 0.001 0.000 0.315 119 G C 1.394 176.392 174.900 0.164 0.000 1.258 119 G CA 0.995 46.141 45.100 0.076 0.000 1.002 119 G HN 0.472 nan 8.290 nan 0.000 0.551 120 K N 0.778 121.250 120.400 0.121 0.000 2.283 120 K HA 0.104 4.425 4.320 0.001 0.000 0.202 120 K C 2.073 178.752 176.600 0.132 0.000 1.048 120 K CA 1.930 58.286 56.287 0.115 0.000 0.948 120 K CB -0.064 32.478 32.500 0.070 0.000 0.742 120 K HN 0.571 nan 8.250 nan 0.000 0.458 121 E N 0.195 120.497 120.200 0.170 0.000 2.409 121 E HA -0.105 4.246 4.350 0.001 0.000 0.198 121 E C -0.484 176.215 176.600 0.165 0.000 1.024 121 E CA 0.136 56.627 56.400 0.151 0.000 0.861 121 E CB 0.047 29.856 29.700 0.182 0.000 0.788 121 E HN 0.360 nan 8.360 nan 0.000 0.521 122 F N 2.140 122.140 119.950 0.083 0.000 2.573 122 F HA 0.116 4.643 4.527 0.001 0.000 0.349 122 F C 0.377 176.209 175.800 0.053 0.000 1.213 122 F CA -0.449 57.586 58.000 0.058 0.000 1.300 122 F CB -0.268 38.790 39.000 0.098 0.000 1.661 122 F HN -0.180 nan 8.300 nan 0.000 0.616 123 T N 1.124 115.598 114.554 -0.134 0.000 2.732 123 T HA 0.251 4.601 4.350 0.001 0.000 0.287 123 T C -1.603 172.986 174.700 -0.185 0.000 0.993 123 T CA -1.386 60.656 62.100 -0.097 0.000 0.966 123 T CB 0.974 69.805 68.868 -0.061 0.000 1.047 123 T HN 0.159 nan 8.240 nan 0.000 0.527 124 P HA 0.031 nan 4.420 nan 0.000 0.215 124 P C -1.518 175.719 177.300 -0.106 0.000 1.153 124 P CA 1.133 64.185 63.100 -0.080 0.000 0.853 124 P CB -1.119 30.566 31.700 -0.025 0.000 0.788 125 P HA -0.022 nan 4.420 nan 0.000 0.224 125 P C 1.528 178.761 177.300 -0.112 0.000 1.157 125 P CA 0.744 63.795 63.100 -0.081 0.000 0.799 125 P CB -0.311 31.356 31.700 -0.054 0.000 0.809 126 V N 0.085 119.887 119.914 -0.186 0.000 2.548 126 V HA -0.227 3.894 4.120 0.001 0.000 0.249 126 V C 2.728 178.626 176.094 -0.327 0.000 1.055 126 V CA 1.684 63.850 62.300 -0.222 0.000 1.065 126 V CB -1.080 30.571 31.823 -0.287 0.000 0.681 126 V HN 0.175 nan 8.190 nan 0.000 0.462 127 Q N 0.294 119.768 119.800 -0.544 0.000 1.993 127 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 127 Q C 2.324 178.323 176.000 -0.003 0.000 0.984 127 Q CA 2.209 57.791 55.803 -0.368 0.000 0.837 127 Q CB -0.346 28.273 28.738 -0.199 0.000 0.902 127 Q HN 0.578 nan 8.270 nan 0.000 0.423 128 A N 1.081 123.884 122.820 -0.027 0.000 1.884 128 A HA -0.261 4.060 4.320 0.001 0.000 0.219 128 A C 2.348 179.937 177.584 0.008 0.000 1.197 128 A CA 2.358 54.397 52.037 0.004 0.000 0.637 128 A CB -1.372 17.619 19.000 -0.016 0.000 0.827 128 A HN 0.632 nan 8.150 nan 0.000 0.450 129 A N -1.606 121.205 122.820 -0.014 0.000 1.865 129 A HA -0.157 4.164 4.320 0.001 0.000 0.217 129 A C 2.120 179.678 177.584 -0.044 0.000 1.191 129 A CA 1.791 53.793 52.037 -0.059 0.000 0.623 129 A CB -0.976 17.971 19.000 -0.088 0.000 0.826 129 A HN 0.613 nan 8.150 nan 0.000 0.444 130 Y N 0.177 120.487 120.300 0.018 0.000 2.274 130 Y HA -0.204 4.346 4.550 0.001 0.000 0.290 130 Y C 2.837 178.802 175.900 0.109 0.000 1.145 130 Y CA 1.692 59.859 58.100 0.112 0.000 1.203 130 Y CB -0.060 38.558 38.460 0.265 0.000 0.984 130 Y HN 0.341 nan 8.280 nan 0.000 0.533 131 Q N 0.348 120.278 119.800 0.217 0.000 2.170 131 Q HA -0.176 4.165 4.340 0.001 0.000 0.203 131 Q C 1.971 178.015 176.000 0.074 0.000 0.976 131 Q CA 1.337 57.229 55.803 0.148 0.000 0.858 131 Q CB -0.201 28.607 28.738 0.116 0.000 0.907 131 Q HN 0.519 nan 8.270 nan 0.000 0.433 132 K N -0.118 120.290 120.400 0.014 0.000 2.031 132 K HA -0.058 4.262 4.320 0.001 0.000 0.205 132 K C 2.258 178.820 176.600 -0.064 0.000 1.049 132 K CA 1.009 57.264 56.287 -0.053 0.000 0.939 132 K CB -0.090 32.322 32.500 -0.145 0.000 0.717 132 K HN -0.056 nan 8.250 nan 0.000 0.438 133 V N 1.698 121.564 119.914 -0.081 0.000 2.231 133 V HA -0.292 3.829 4.120 0.001 0.000 0.248 133 V C 2.445 178.524 176.094 -0.026 0.000 1.054 133 V CA 2.219 64.450 62.300 -0.115 0.000 1.015 133 V CB -0.797 30.898 31.823 -0.212 0.000 0.638 133 V HN 0.310 nan 8.190 nan 0.000 0.444 134 V N -0.164 119.817 119.914 0.113 0.000 2.332 134 V HA -0.220 3.900 4.120 0.001 0.000 0.248 134 V C 2.448 178.582 176.094 0.066 0.000 1.055 134 V CA 2.284 64.683 62.300 0.164 0.000 1.038 134 V CB -1.410 30.543 31.823 0.218 0.000 0.651 134 V HN 0.427 nan 8.190 nan 0.000 0.450 135 A N 1.136 123.982 122.820 0.043 0.000 1.902 135 A HA 0.076 4.397 4.320 0.001 0.000 0.217 135 A C 2.445 180.025 177.584 -0.007 0.000 1.181 135 A CA 1.978 54.031 52.037 0.027 0.000 0.623 135 A CB -1.594 17.424 19.000 0.030 0.000 0.818 135 A HN 0.785 nan 8.150 nan 0.000 0.443 136 G N -0.404 108.375 108.800 -0.035 0.000 2.446 136 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 136 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 136 G C 1.520 176.357 174.900 -0.106 0.000 1.168 136 G CA 1.374 46.435 45.100 -0.065 0.000 0.771 136 G HN 0.328 nan 8.290 nan 0.000 0.551 137 V N 1.427 121.239 119.914 -0.169 0.000 2.343 137 V HA -0.099 4.022 4.120 0.001 0.000 0.247 137 V C 3.294 179.189 176.094 -0.332 0.000 1.051 137 V CA 2.021 64.118 62.300 -0.339 0.000 1.036 137 V CB -0.754 30.817 31.823 -0.421 0.000 0.654 137 V HN 0.493 nan 8.190 nan 0.000 0.451 138 A N 0.200 122.931 122.820 -0.149 0.000 1.898 138 A HA -0.181 4.140 4.320 0.001 0.000 0.216 138 A C 2.086 179.673 177.584 0.005 0.000 1.181 138 A CA 1.785 53.800 52.037 -0.038 0.000 0.620 138 A CB -0.585 18.466 19.000 0.084 0.000 0.819 138 A HN 0.568 nan 8.150 nan 0.000 0.442 139 N N 0.598 119.295 118.700 -0.006 0.000 2.106 139 N HA -0.096 4.645 4.740 0.001 0.000 0.188 139 N C 1.898 177.438 175.510 0.051 0.000 1.029 139 N CA 1.609 54.676 53.050 0.030 0.000 0.848 139 N CB -0.602 37.895 38.487 0.016 0.000 1.007 139 N HN 0.445 nan 8.380 nan 0.000 0.423 140 A N 0.880 123.689 122.820 -0.017 0.000 1.933 140 A HA -0.030 4.290 4.320 0.001 0.000 0.218 140 A C 2.321 180.006 177.584 0.169 0.000 1.175 140 A CA 0.903 52.958 52.037 0.030 0.000 0.628 140 A CB -0.624 18.375 19.000 -0.001 0.000 0.814 140 A HN 0.229 nan 8.150 nan 0.000 0.444 141 L N -1.351 119.826 121.223 -0.077 0.000 2.313 141 L HA -0.017 4.324 4.340 0.001 0.000 0.214 141 L C 2.601 179.572 176.870 0.168 0.000 1.119 141 L CA 0.736 55.458 54.840 -0.196 0.000 0.809 141 L CB -0.117 41.369 42.059 -0.955 0.000 0.933 141 L HN 0.421 nan 8.230 nan 0.000 0.449 142 A N -1.248 121.693 122.820 0.202 0.000 2.267 142 A HA -0.086 4.235 4.320 0.001 0.000 0.213 142 A C 2.027 179.801 177.584 0.316 0.000 1.192 142 A CA 0.114 52.267 52.037 0.194 0.000 0.851 142 A CB -0.584 18.420 19.000 0.007 0.000 0.881 142 A HN 0.552 nan 8.150 nan 0.000 0.494 143 H N -0.130 119.059 119.070 0.198 0.000 2.457 143 H HA 0.050 4.607 4.556 0.001 0.000 0.294 143 H C 0.438 175.884 175.328 0.198 0.000 1.064 143 H CA 1.458 57.604 56.048 0.162 0.000 1.330 143 H CB -0.037 29.785 29.762 0.100 0.000 1.395 143 H HN 0.187 nan 8.280 nan 0.000 0.541 144 K N 0.725 120.988 120.400 -0.229 0.000 2.387 144 K HA 0.054 4.374 4.320 0.001 0.000 0.198 144 K C -0.420 176.236 176.600 0.094 0.000 1.022 144 K CA -0.394 55.797 56.287 -0.161 0.000 1.128 144 K CB -0.335 32.017 32.500 -0.246 0.000 0.853 144 K HN 0.232 nan 8.250 nan 0.000 0.523 145 Y N 1.906 122.249 120.300 0.071 0.000 2.597 145 Y HA -0.006 4.544 4.550 0.001 0.000 0.336 145 Y C 1.181 177.158 175.900 0.128 0.000 1.216 145 Y CA 0.278 58.433 58.100 0.091 0.000 1.463 145 Y CB 0.278 38.779 38.460 0.068 0.000 1.303 145 Y HN 0.310 nan 8.280 nan 0.000 0.576 146 H N 0.000 119.120 119.070 0.084 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.773 29.762 0.019 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496