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 1bij_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.033 0.000 1.182 1 V CA 0.000 62.313 62.300 0.021 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 H N 2.294 121.346 119.070 -0.030 0.000 2.463 2 H HA 0.800 5.356 4.556 0.000 0.000 0.332 2 H C -1.883 173.421 175.328 -0.039 0.000 1.127 2 H CA -0.585 55.442 56.048 -0.034 0.000 1.238 2 H CB 1.885 31.631 29.762 -0.028 0.000 1.478 2 H HN 0.553 nan 8.280 nan 0.000 0.499 3 L N 3.589 124.339 121.223 -0.788 0.000 2.356 3 L HA 0.160 4.500 4.340 0.000 0.000 0.277 3 L C 0.211 176.740 176.870 -0.568 0.000 0.996 3 L CA -0.486 54.039 54.840 -0.524 0.000 0.822 3 L CB 1.985 43.863 42.059 -0.301 0.000 1.256 3 L HN 0.706 nan 8.230 nan 0.000 0.413 4 T N 5.094 119.486 114.554 -0.271 0.000 2.849 4 T HA -0.038 4.312 4.350 0.000 0.000 0.289 4 T C -1.690 172.934 174.700 -0.126 0.000 1.010 4 T CA -0.466 61.566 62.100 -0.113 0.000 1.161 4 T CB 0.387 69.228 68.868 -0.045 0.000 0.989 4 T HN 0.465 nan 8.240 nan 0.000 0.523 5 P HA -0.257 nan 4.420 nan 0.000 0.219 5 P C 1.752 179.012 177.300 -0.066 0.000 1.161 5 P CA 1.240 64.300 63.100 -0.068 0.000 0.909 5 P CB 0.116 31.800 31.700 -0.026 0.000 0.793 6 E N 0.089 120.259 120.200 -0.049 0.000 2.274 6 E HA -0.209 4.141 4.350 0.000 0.000 0.194 6 E C 1.861 178.426 176.600 -0.058 0.000 0.996 6 E CA 1.173 57.547 56.400 -0.043 0.000 0.840 6 E CB -0.903 28.781 29.700 -0.027 0.000 0.772 6 E HN 0.393 nan 8.360 nan 0.000 0.491 7 E N 1.336 121.491 120.200 -0.075 0.000 2.371 7 E HA -0.094 4.256 4.350 0.000 0.000 0.194 7 E C 2.012 178.532 176.600 -0.133 0.000 1.012 7 E CA 0.489 56.834 56.400 -0.091 0.000 0.860 7 E CB 0.117 29.765 29.700 -0.086 0.000 0.811 7 E HN 0.252 nan 8.360 nan 0.000 0.502 8 K N -0.392 119.924 120.400 -0.139 0.000 2.323 8 K HA 0.083 4.404 4.320 0.000 0.000 0.197 8 K C 1.449 177.967 176.600 -0.136 0.000 1.043 8 K CA 0.730 56.918 56.287 -0.165 0.000 0.997 8 K CB 0.332 32.729 32.500 -0.172 0.000 0.807 8 K HN -0.072 nan 8.250 nan 0.000 0.497 9 S N 0.459 116.102 115.700 -0.094 0.000 2.503 9 S HA 0.128 4.598 4.470 0.000 0.000 0.217 9 S C 1.711 176.287 174.600 -0.040 0.000 0.999 9 S CA 0.418 58.582 58.200 -0.060 0.000 0.914 9 S CB 0.622 63.798 63.200 -0.040 0.000 0.782 9 S HN 0.435 nan 8.310 nan 0.000 0.520 10 A N 1.261 124.049 122.820 -0.054 0.000 1.968 10 A HA 0.071 4.391 4.320 0.000 0.000 0.217 10 A C 2.165 179.747 177.584 -0.003 0.000 1.169 10 A CA 0.950 52.979 52.037 -0.014 0.000 0.638 10 A CB -0.594 18.394 19.000 -0.021 0.000 0.812 10 A HN 0.320 nan 8.150 nan 0.000 0.446 11 V N -0.331 119.481 119.914 -0.170 0.000 2.239 11 V HA -0.215 3.905 4.120 0.000 0.000 0.242 11 V C 2.726 178.790 176.094 -0.049 0.000 1.038 11 V CA 2.478 64.558 62.300 -0.366 0.000 1.002 11 V CB -1.369 30.147 31.823 -0.513 0.000 0.641 11 V HN 0.578 nan 8.190 nan 0.000 0.449 12 T N 0.838 115.353 114.554 -0.064 0.000 2.620 12 T HA -0.330 4.021 4.350 0.000 0.000 0.267 12 T C 1.938 176.700 174.700 0.104 0.000 1.044 12 T CA 2.252 64.359 62.100 0.011 0.000 1.161 12 T CB -0.576 68.279 68.868 -0.021 0.000 0.862 12 T HN 0.586 nan 8.240 nan 0.000 0.438 13 A N 0.470 123.339 122.820 0.082 0.000 1.897 13 A HA 0.196 4.516 4.320 0.000 0.000 0.215 13 A C 2.311 179.965 177.584 0.117 0.000 1.181 13 A CA 0.927 53.018 52.037 0.091 0.000 0.620 13 A CB -0.707 18.326 19.000 0.055 0.000 0.821 13 A HN 0.493 nan 8.150 nan 0.000 0.443 14 L N -1.470 119.837 121.223 0.140 0.000 2.093 14 L HA -0.127 4.213 4.340 0.000 0.000 0.208 14 L C 2.439 179.383 176.870 0.123 0.000 1.085 14 L CA 1.086 55.956 54.840 0.050 0.000 0.755 14 L CB -0.284 41.819 42.059 0.073 0.000 0.904 14 L HN 0.742 nan 8.230 nan 0.000 0.435 15 W N 0.840 122.221 121.300 0.134 0.000 2.342 15 W HA -0.197 4.463 4.660 0.000 0.000 0.297 15 W C 1.883 178.493 176.519 0.153 0.000 1.213 15 W CA 1.434 58.885 57.345 0.177 0.000 1.251 15 W CB -0.325 29.237 29.460 0.171 0.000 1.136 15 W HN 0.347 nan 8.180 nan 0.000 0.526 16 G N 0.547 109.477 108.800 0.217 0.000 2.564 16 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 16 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 16 G C 1.339 176.294 174.900 0.092 0.000 1.124 16 G CA 0.903 46.084 45.100 0.134 0.000 0.764 16 G HN 0.389 nan 8.290 nan 0.000 0.550 17 K N -0.381 120.094 120.400 0.125 0.000 2.367 17 K HA 0.238 4.559 4.320 0.000 0.000 0.195 17 K C 0.242 176.948 176.600 0.177 0.000 1.060 17 K CA -0.300 56.105 56.287 0.197 0.000 1.022 17 K CB 0.858 33.595 32.500 0.394 0.000 0.894 17 K HN 0.075 nan 8.250 nan 0.000 0.540 18 V N 3.955 123.919 119.914 0.084 0.000 2.458 18 V HA -0.069 4.051 4.120 0.000 0.000 0.287 18 V C 0.463 176.471 176.094 -0.143 0.000 1.009 18 V CA -0.083 62.167 62.300 -0.084 0.000 1.091 18 V CB 0.071 31.537 31.823 -0.596 0.000 0.960 18 V HN 0.320 nan 8.190 nan 0.000 0.476 19 N N 5.014 123.676 118.700 -0.064 0.000 2.605 19 N HA 0.046 4.786 4.740 0.000 0.000 0.258 19 N C 1.027 176.502 175.510 -0.058 0.000 1.156 19 N CA -0.090 52.933 53.050 -0.046 0.000 1.008 19 N CB 1.294 39.766 38.487 -0.025 0.000 1.354 19 N HN 0.514 nan 8.380 nan 0.000 0.509 20 V N 2.282 122.150 119.914 -0.075 0.000 2.794 20 V HA -0.235 3.885 4.120 0.000 0.000 0.260 20 V C 1.080 177.174 176.094 -0.001 0.000 1.103 20 V CA 1.642 63.920 62.300 -0.036 0.000 1.125 20 V CB -0.361 31.488 31.823 0.043 0.000 0.702 20 V HN 0.505 nan 8.190 nan 0.000 0.494 21 D N -0.578 119.822 120.400 -0.001 0.000 2.271 21 D HA -0.040 4.600 4.640 0.000 0.000 0.206 21 D C 2.206 178.504 176.300 -0.002 0.000 0.967 21 D CA 0.688 54.690 54.000 0.003 0.000 0.867 21 D CB 0.033 40.835 40.800 0.004 0.000 0.960 21 D HN 0.517 nan 8.370 nan 0.000 0.509 22 E N -0.105 120.098 120.200 0.005 0.000 2.140 22 E HA -0.013 4.337 4.350 0.000 0.000 0.191 22 E C 1.877 178.498 176.600 0.034 0.000 0.973 22 E CA 0.367 56.788 56.400 0.035 0.000 0.829 22 E CB 0.410 30.150 29.700 0.066 0.000 0.781 22 E HN 0.067 nan 8.360 nan 0.000 0.466 23 V N 0.661 120.561 119.914 -0.023 0.000 2.649 23 V HA -0.057 4.064 4.120 0.000 0.000 0.248 23 V C 2.241 178.264 176.094 -0.117 0.000 1.054 23 V CA 1.665 63.864 62.300 -0.170 0.000 1.073 23 V CB -0.496 31.173 31.823 -0.257 0.000 0.699 23 V HN 0.348 nan 8.190 nan 0.000 0.463 24 G N 0.531 109.298 108.800 -0.055 0.000 2.402 24 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 24 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 24 G C 1.616 176.490 174.900 -0.044 0.000 1.162 24 G CA 0.941 46.024 45.100 -0.028 0.000 0.777 24 G HN 0.552 nan 8.290 nan 0.000 0.539 25 G N 0.203 108.980 108.800 -0.038 0.000 2.404 25 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 25 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 25 G C 1.541 176.404 174.900 -0.061 0.000 1.174 25 G CA 1.061 46.137 45.100 -0.040 0.000 0.780 25 G HN 0.508 nan 8.290 nan 0.000 0.537 26 E N 0.366 120.524 120.200 -0.070 0.000 2.150 26 E HA 0.010 4.361 4.350 0.000 0.000 0.193 26 E C 2.718 179.243 176.600 -0.124 0.000 0.985 26 E CA 0.744 57.088 56.400 -0.094 0.000 0.814 26 E CB -0.144 29.502 29.700 -0.089 0.000 0.752 26 E HN 0.353 nan 8.360 nan 0.000 0.466 27 A N 0.837 123.580 122.820 -0.127 0.000 1.898 27 A HA -0.151 4.169 4.320 0.000 0.000 0.216 27 A C 2.078 179.594 177.584 -0.115 0.000 1.181 27 A CA 1.111 53.072 52.037 -0.128 0.000 0.620 27 A CB -0.473 18.453 19.000 -0.122 0.000 0.819 27 A HN 0.363 nan 8.150 nan 0.000 0.442 28 L N -0.618 120.539 121.223 -0.110 0.000 2.068 28 L HA 0.144 4.484 4.340 0.000 0.000 0.204 28 L C 2.466 179.243 176.870 -0.154 0.000 1.076 28 L CA 1.885 56.642 54.840 -0.138 0.000 0.753 28 L CB -0.737 41.243 42.059 -0.132 0.000 0.910 28 L HN 0.301 nan 8.230 nan 0.000 0.439 29 G N -0.852 107.875 108.800 -0.121 0.000 2.421 29 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 29 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 29 G C 1.765 176.590 174.900 -0.124 0.000 1.171 29 G CA 0.723 45.756 45.100 -0.111 0.000 0.775 29 G HN 0.340 nan 8.290 nan 0.000 0.543 30 R N -0.473 119.949 120.500 -0.130 0.000 2.285 30 R HA 0.083 4.423 4.340 0.000 0.000 0.213 30 R C 2.227 178.430 176.300 -0.162 0.000 1.068 30 R CA 0.581 56.591 56.100 -0.149 0.000 1.004 30 R CB -0.150 30.055 30.300 -0.159 0.000 0.873 30 R HN 0.409 nan 8.270 nan 0.000 0.467 31 L N -0.259 120.884 121.223 -0.133 0.000 2.202 31 L HA 0.001 4.341 4.340 0.000 0.000 0.205 31 L C 1.418 178.205 176.870 -0.138 0.000 1.083 31 L CA 1.184 55.970 54.840 -0.091 0.000 0.790 31 L CB -0.109 41.915 42.059 -0.058 0.000 0.942 31 L HN 0.087 nan 8.230 nan 0.000 0.452 32 L N -1.046 120.086 121.223 -0.151 0.000 2.275 32 L HA -0.070 4.271 4.340 0.000 0.000 0.215 32 L C 2.318 179.102 176.870 -0.143 0.000 1.119 32 L CA 1.040 55.798 54.840 -0.137 0.000 0.790 32 L CB -1.121 40.858 42.059 -0.134 0.000 0.919 32 L HN 0.102 nan 8.230 nan 0.000 0.443 33 V N -1.489 118.326 119.914 -0.166 0.000 2.278 33 V HA -0.162 3.958 4.120 0.000 0.000 0.238 33 V C 2.358 178.301 176.094 -0.251 0.000 1.039 33 V CA 1.202 63.401 62.300 -0.169 0.000 1.017 33 V CB -0.134 31.597 31.823 -0.154 0.000 0.657 33 V HN 0.139 nan 8.190 nan 0.000 0.462 34 V N -0.995 118.693 119.914 -0.377 0.000 2.332 34 V HA -0.216 3.904 4.120 0.000 0.000 0.248 34 V C 0.885 176.452 176.094 -0.880 0.000 1.055 34 V CA 1.650 63.565 62.300 -0.641 0.000 1.038 34 V CB -0.770 30.531 31.823 -0.870 0.000 0.651 34 V HN 0.632 nan 8.190 nan 0.000 0.450 35 Y N -0.993 119.051 120.300 -0.427 0.000 2.837 35 Y HA 0.401 4.951 4.550 0.000 0.000 0.356 35 Y C -1.632 173.737 175.900 -0.884 0.000 1.035 35 Y CA -3.169 54.354 58.100 -0.961 0.000 1.165 35 Y CB 0.269 37.991 38.460 -1.229 0.000 1.147 35 Y HN 0.138 nan 8.280 nan 0.000 0.628 36 P HA -0.275 nan 4.420 nan 0.000 0.219 36 P C 1.381 178.676 177.300 -0.008 0.000 1.158 36 P CA 2.496 65.540 63.100 -0.094 0.000 0.895 36 P CB -0.077 31.662 31.700 0.065 0.000 0.792 37 W N -0.123 121.231 121.300 0.089 0.000 2.538 37 W HA -0.086 4.574 4.660 0.000 0.000 0.254 37 W C 1.246 177.825 176.519 0.099 0.000 1.249 37 W CA 1.448 58.834 57.345 0.069 0.000 1.253 37 W CB -2.417 27.079 29.460 0.059 0.000 1.130 37 W HN -0.029 nan 8.180 nan 0.000 0.618 38 T N -1.620 112.833 114.554 -0.168 0.000 3.160 38 T HA -0.050 4.300 4.350 0.000 0.000 0.257 38 T C 1.315 176.193 174.700 0.296 0.000 1.147 38 T CA 0.986 63.134 62.100 0.080 0.000 1.064 38 T CB -0.425 68.408 68.868 -0.058 0.000 0.949 38 T HN 0.522 nan 8.240 nan 0.000 0.526 39 Q N 1.125 121.028 119.800 0.171 0.000 2.451 39 Q HA 0.076 4.416 4.340 0.000 0.000 0.206 39 Q C 2.146 178.164 176.000 0.030 0.000 0.947 39 Q CA 0.247 56.163 55.803 0.188 0.000 0.937 39 Q CB -0.237 28.556 28.738 0.091 0.000 1.025 39 Q HN 0.749 nan 8.270 nan 0.000 0.511 40 R N -0.324 120.112 120.500 -0.107 0.000 2.377 40 R HA -0.085 4.256 4.340 0.000 0.000 0.207 40 R C 0.498 176.390 176.300 -0.680 0.000 1.075 40 R CA 1.180 57.051 56.100 -0.382 0.000 1.035 40 R CB -0.166 29.857 30.300 -0.462 0.000 0.857 40 R HN 0.160 nan 8.270 nan 0.000 0.475 41 F N -0.877 118.857 119.950 -0.361 0.000 2.637 41 F HA 0.299 4.826 4.527 0.000 0.000 0.284 41 F C 0.353 175.560 175.800 -0.989 0.000 1.105 41 F CA -0.670 56.898 58.000 -0.719 0.000 1.356 41 F CB 0.321 38.680 39.000 -1.069 0.000 1.096 41 F HN -0.147 nan 8.300 nan 0.000 0.616 42 F N 1.045 120.857 119.950 -0.230 0.000 2.640 42 F HA 0.283 4.810 4.527 0.000 0.000 0.331 42 F C 1.346 176.948 175.800 -0.330 0.000 1.200 42 F CA -0.363 57.262 58.000 -0.626 0.000 1.278 42 F CB -0.362 38.093 39.000 -0.909 0.000 1.571 42 F HN 0.038 nan 8.300 nan 0.000 0.576 43 E N -0.320 119.812 120.200 -0.114 0.000 2.364 43 E HA -0.034 4.316 4.350 0.000 0.000 0.196 43 E C 1.805 178.448 176.600 0.071 0.000 0.990 43 E CA 0.338 56.734 56.400 -0.006 0.000 0.886 43 E CB 0.398 30.076 29.700 -0.037 0.000 0.866 43 E HN 0.321 nan 8.360 nan 0.000 0.493 44 S N 0.439 116.199 115.700 0.100 0.000 2.453 44 S HA -0.060 4.410 4.470 0.000 0.000 0.231 44 S C 1.294 176.095 174.600 0.334 0.000 1.005 44 S CA 0.336 58.648 58.200 0.185 0.000 0.949 44 S CB -0.148 63.161 63.200 0.182 0.000 0.774 44 S HN 0.244 nan 8.310 nan 0.000 0.510 45 F N 1.856 121.855 119.950 0.081 0.000 2.126 45 F HA 0.101 4.628 4.527 0.000 0.000 0.299 45 F C 2.128 177.958 175.800 0.050 0.000 1.096 45 F CA 0.712 58.760 58.000 0.080 0.000 1.255 45 F CB -1.237 37.836 39.000 0.122 0.000 0.997 45 F HN 0.382 nan 8.300 nan 0.000 0.479 46 G N -0.777 108.175 108.800 0.255 0.000 2.637 46 G HA2 -0.211 3.749 3.960 0.000 0.000 0.211 46 G HA3 -0.211 3.749 3.960 0.000 0.000 0.211 46 G C -0.754 174.212 174.900 0.111 0.000 1.213 46 G CA -0.191 44.992 45.100 0.138 0.000 1.207 46 G HN 0.137 nan 8.290 nan 0.000 0.559 47 D N 1.901 122.350 120.400 0.081 0.000 2.349 47 D HA 0.434 5.075 4.640 0.000 0.000 0.266 47 D C 1.052 177.390 176.300 0.062 0.000 1.293 47 D CA 0.309 54.343 54.000 0.057 0.000 0.926 47 D CB 0.037 40.858 40.800 0.036 0.000 1.090 47 D HN 0.384 nan 8.370 nan 0.000 0.502 48 L N 2.746 124.002 121.223 0.055 0.000 3.333 48 L HA 0.043 4.383 4.340 0.000 0.000 0.299 48 L C 1.940 178.824 176.870 0.024 0.000 1.256 48 L CA -0.241 54.626 54.840 0.045 0.000 1.037 48 L CB 0.230 42.326 42.059 0.062 0.000 1.423 48 L HN 0.252 nan 8.230 nan 0.000 0.605 49 S N -0.303 115.409 115.700 0.020 0.000 2.502 49 S HA -0.122 4.348 4.470 0.000 0.000 0.219 49 S C 1.133 175.734 174.600 0.003 0.000 1.064 49 S CA 1.395 59.602 58.200 0.012 0.000 1.173 49 S CB -1.024 62.182 63.200 0.011 0.000 1.118 49 S HN 0.465 nan 8.310 nan 0.000 0.406 50 T N -0.300 114.254 114.554 -0.001 0.000 2.909 50 T HA 0.434 4.784 4.350 0.000 0.000 0.289 50 T C -2.329 172.361 174.700 -0.016 0.000 1.005 50 T CA -1.749 60.346 62.100 -0.009 0.000 1.084 50 T CB 0.866 69.728 68.868 -0.009 0.000 0.975 50 T HN -0.004 nan 8.240 nan 0.000 0.509 51 P HA -0.118 nan 4.420 nan 0.000 0.221 51 P C 0.942 178.220 177.300 -0.036 0.000 1.141 51 P CA 0.945 64.021 63.100 -0.041 0.000 0.794 51 P CB 0.083 31.752 31.700 -0.052 0.000 0.764 52 D N -0.451 119.933 120.400 -0.026 0.000 2.077 52 D HA -0.105 4.536 4.640 0.000 0.000 0.197 52 D C 1.926 178.216 176.300 -0.018 0.000 0.983 52 D CA 1.544 55.531 54.000 -0.023 0.000 0.841 52 D CB -0.597 40.193 40.800 -0.017 0.000 0.992 52 D HN 0.059 nan 8.370 nan 0.000 0.450 53 A N 0.967 123.781 122.820 -0.010 0.000 2.178 53 A HA -0.077 4.243 4.320 0.000 0.000 0.218 53 A C 2.420 180.006 177.584 0.003 0.000 1.157 53 A CA 0.702 52.738 52.037 -0.002 0.000 0.689 53 A CB -0.491 18.512 19.000 0.006 0.000 0.787 53 A HN 0.105 nan 8.150 nan 0.000 0.465 54 V N -0.429 119.482 119.914 -0.004 0.000 2.323 54 V HA -0.222 3.898 4.120 0.000 0.000 0.244 54 V C 2.604 178.689 176.094 -0.015 0.000 1.041 54 V CA 1.886 64.184 62.300 -0.004 0.000 1.025 54 V CB -0.451 31.357 31.823 -0.025 0.000 0.656 54 V HN 0.528 nan 8.190 nan 0.000 0.451 55 M N 0.101 119.683 119.600 -0.031 0.000 2.254 55 M HA 0.015 4.495 4.480 0.000 0.000 0.265 55 M C 2.109 178.391 176.300 -0.030 0.000 1.066 55 M CA 1.776 57.052 55.300 -0.039 0.000 1.123 55 M CB -1.357 31.213 32.600 -0.049 0.000 1.388 55 M HN 0.437 nan 8.290 nan 0.000 0.425 56 G N 0.036 108.823 108.800 -0.023 0.000 2.985 56 G HA2 -0.084 3.876 3.960 0.000 0.000 0.209 56 G HA3 -0.084 3.876 3.960 0.000 0.000 0.209 56 G C 0.644 175.532 174.900 -0.020 0.000 1.165 56 G CA -0.207 44.880 45.100 -0.021 0.000 0.776 56 G HN 0.337 nan 8.290 nan 0.000 0.541 57 N N 1.488 120.179 118.700 -0.014 0.000 2.452 57 N HA 0.084 4.824 4.740 0.000 0.000 0.266 57 N C -1.327 174.153 175.510 -0.051 0.000 1.209 57 N CA -1.546 51.493 53.050 -0.018 0.000 0.929 57 N CB 1.951 40.448 38.487 0.018 0.000 1.063 57 N HN -0.011 nan 8.380 nan 0.000 0.472 58 P HA -0.087 nan 4.420 nan 0.000 0.231 58 P C 0.611 177.825 177.300 -0.144 0.000 1.158 58 P CA 0.826 63.877 63.100 -0.081 0.000 0.763 58 P CB 0.578 32.240 31.700 -0.062 0.000 0.805 59 K N -0.381 119.876 120.400 -0.239 0.000 2.168 59 K HA 0.063 4.383 4.320 0.000 0.000 0.201 59 K C 2.110 178.391 176.600 -0.532 0.000 1.049 59 K CA 0.485 56.454 56.287 -0.530 0.000 0.974 59 K CB -0.950 31.016 32.500 -0.889 0.000 0.792 59 K HN 0.025 nan 8.250 nan 0.000 0.463 60 V N 2.429 122.197 119.914 -0.243 0.000 2.255 60 V HA -0.283 3.837 4.120 0.000 0.000 0.247 60 V C 2.208 178.293 176.094 -0.015 0.000 1.051 60 V CA 1.851 64.158 62.300 0.012 0.000 1.018 60 V CB -0.392 31.456 31.823 0.042 0.000 0.641 60 V HN 0.329 nan 8.190 nan 0.000 0.445 61 K N 0.524 120.896 120.400 -0.047 0.000 1.991 61 K HA -0.181 4.139 4.320 0.000 0.000 0.212 61 K C 2.359 178.948 176.600 -0.019 0.000 1.049 61 K CA 1.650 57.917 56.287 -0.033 0.000 0.932 61 K CB -0.671 31.807 32.500 -0.037 0.000 0.717 61 K HN 0.435 nan 8.250 nan 0.000 0.441 62 A N 1.297 124.092 122.820 -0.042 0.000 1.927 62 A HA -0.277 4.043 4.320 0.000 0.000 0.220 62 A C 2.026 179.646 177.584 0.061 0.000 1.185 62 A CA 2.236 54.264 52.037 -0.016 0.000 0.639 62 A CB -0.826 18.136 19.000 -0.064 0.000 0.820 62 A HN 0.421 nan 8.150 nan 0.000 0.451 63 H N -1.023 118.031 119.070 -0.027 0.000 2.512 63 H HA 0.176 4.732 4.556 0.000 0.000 0.279 63 H C 2.061 177.448 175.328 0.100 0.000 0.999 63 H CA 1.031 57.138 56.048 0.098 0.000 1.283 63 H CB -0.347 29.591 29.762 0.293 0.000 1.421 63 H HN 0.355 nan 8.280 nan 0.000 0.554 64 G N -0.020 108.790 108.800 0.017 0.000 2.534 64 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 64 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 64 G C 1.644 176.528 174.900 -0.026 0.000 1.128 64 G CA 0.402 45.479 45.100 -0.039 0.000 0.784 64 G HN 0.381 nan 8.290 nan 0.000 0.542 65 K N 1.296 121.693 120.400 -0.005 0.000 2.062 65 K HA -0.044 4.276 4.320 0.000 0.000 0.205 65 K C 2.381 179.008 176.600 0.045 0.000 1.051 65 K CA 1.340 57.643 56.287 0.027 0.000 0.941 65 K CB -0.126 32.392 32.500 0.030 0.000 0.719 65 K HN 0.399 nan 8.250 nan 0.000 0.440 66 K N -0.268 120.140 120.400 0.012 0.000 2.418 66 K HA 0.040 4.360 4.320 0.000 0.000 0.195 66 K C 1.583 178.199 176.600 0.026 0.000 1.035 66 K CA 0.458 56.767 56.287 0.037 0.000 1.003 66 K CB 0.416 32.948 32.500 0.053 0.000 0.793 66 K HN -0.088 nan 8.250 nan 0.000 0.494 67 V N 1.604 121.486 119.914 -0.052 0.000 2.379 67 V HA -0.107 4.013 4.120 0.000 0.000 0.243 67 V C 2.190 178.357 176.094 0.120 0.000 1.035 67 V CA 1.028 63.324 62.300 -0.006 0.000 1.035 67 V CB -0.225 31.542 31.823 -0.093 0.000 0.673 67 V HN 0.320 nan 8.190 nan 0.000 0.457 68 L N 0.094 121.393 121.223 0.127 0.000 2.093 68 L HA -0.058 4.282 4.340 0.000 0.000 0.208 68 L C 2.530 179.628 176.870 0.379 0.000 1.085 68 L CA 1.689 56.686 54.840 0.262 0.000 0.755 68 L CB -0.995 41.199 42.059 0.225 0.000 0.904 68 L HN 0.490 nan 8.230 nan 0.000 0.435 69 G N -0.369 108.590 108.800 0.265 0.000 2.491 69 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 69 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 69 G C 1.697 176.758 174.900 0.267 0.000 1.180 69 G CA 0.896 46.149 45.100 0.255 0.000 0.774 69 G HN 0.500 nan 8.290 nan 0.000 0.562 70 A N 0.116 123.101 122.820 0.274 0.000 1.933 70 A HA 0.043 4.363 4.320 0.000 0.000 0.218 70 A C 2.173 180.049 177.584 0.487 0.000 1.175 70 A CA 1.672 53.910 52.037 0.335 0.000 0.628 70 A CB -0.543 18.702 19.000 0.408 0.000 0.814 70 A HN 0.410 nan 8.150 nan 0.000 0.444 71 F N 1.822 121.937 119.950 0.275 0.000 2.069 71 F HA -0.155 4.372 4.527 0.000 0.000 0.298 71 F C 2.138 178.009 175.800 0.118 0.000 1.113 71 F CA 1.883 59.998 58.000 0.191 0.000 1.214 71 F CB -0.544 38.512 39.000 0.094 0.000 0.978 71 F HN 0.165 nan 8.300 nan 0.000 0.474 72 S N 0.336 116.157 115.700 0.201 0.000 2.711 72 S HA -0.118 4.352 4.470 0.000 0.000 0.237 72 S C 0.814 175.407 174.600 -0.012 0.000 0.971 72 S CA 0.973 59.195 58.200 0.037 0.000 0.964 72 S CB -0.498 62.951 63.200 0.415 0.000 0.775 72 S HN 0.486 nan 8.310 nan 0.000 0.540 73 D N 0.596 120.989 120.400 -0.012 0.000 2.626 73 D HA 0.149 4.790 4.640 0.000 0.000 0.274 73 D C 2.102 178.389 176.300 -0.021 0.000 1.045 73 D CA 0.559 54.548 54.000 -0.020 0.000 0.925 73 D CB -0.873 39.877 40.800 -0.083 0.000 1.260 73 D HN 0.386 nan 8.370 nan 0.000 0.490 74 G N 1.038 109.796 108.800 -0.070 0.000 2.498 74 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 74 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 74 G C 1.518 176.344 174.900 -0.124 0.000 1.119 74 G CA 0.248 45.340 45.100 -0.012 0.000 0.766 74 G HN 0.227 nan 8.290 nan 0.000 0.552 75 L N 0.048 121.094 121.223 -0.295 0.000 2.456 75 L HA 0.039 4.379 4.340 0.000 0.000 0.224 75 L C 2.985 179.725 176.870 -0.215 0.000 1.148 75 L CA 0.691 55.305 54.840 -0.375 0.000 0.825 75 L CB -0.045 41.684 42.059 -0.550 0.000 0.937 75 L HN 0.347 nan 8.230 nan 0.000 0.450 76 A N -1.489 121.257 122.820 -0.123 0.000 1.993 76 A HA -0.015 4.305 4.320 0.000 0.000 0.207 76 A C 1.045 178.491 177.584 -0.230 0.000 1.224 76 A CA 0.120 52.055 52.037 -0.170 0.000 0.749 76 A CB -0.307 18.580 19.000 -0.188 0.000 0.884 76 A HN 0.392 nan 8.150 nan 0.000 0.467 77 H N 0.303 119.286 119.070 -0.144 0.000 2.989 77 H HA 0.258 4.814 4.556 0.000 0.000 0.284 77 H C 0.299 175.563 175.328 -0.108 0.000 1.440 77 H CA -0.336 55.639 56.048 -0.121 0.000 1.209 77 H CB -0.223 29.455 29.762 -0.140 0.000 1.453 77 H HN 0.162 nan 8.280 nan 0.000 0.550 78 L N 0.657 121.843 121.223 -0.062 0.000 2.821 78 L HA -0.032 4.308 4.340 0.000 0.000 0.254 78 L C 0.178 177.015 176.870 -0.055 0.000 1.151 78 L CA 0.857 55.648 54.840 -0.082 0.000 0.937 78 L CB -0.770 41.209 42.059 -0.134 0.000 1.141 78 L HN 0.435 nan 8.230 nan 0.000 0.425 79 D N -2.014 118.372 120.400 -0.023 0.000 3.112 79 D HA 0.086 4.726 4.640 0.000 0.000 0.212 79 D C 0.393 176.695 176.300 0.004 0.000 1.376 79 D CA -0.189 53.807 54.000 -0.007 0.000 1.411 79 D CB -0.093 40.700 40.800 -0.011 0.000 0.965 79 D HN -0.001 nan 8.370 nan 0.000 0.192 80 N N 1.471 120.177 118.700 0.010 0.000 2.399 80 N HA 0.075 4.815 4.740 0.000 0.000 0.259 80 N C 0.338 175.860 175.510 0.020 0.000 1.160 80 N CA 0.248 53.301 53.050 0.005 0.000 0.946 80 N CB 0.405 38.890 38.487 -0.003 0.000 1.156 80 N HN 0.194 nan 8.380 nan 0.000 0.489 81 L N 3.398 124.631 121.223 0.016 0.000 2.168 81 L HA 0.071 4.411 4.340 0.000 0.000 0.203 81 L C 2.102 179.001 176.870 0.048 0.000 1.078 81 L CA 0.482 55.355 54.840 0.056 0.000 0.780 81 L CB -0.169 41.940 42.059 0.083 0.000 0.939 81 L HN 0.472 nan 8.230 nan 0.000 0.451 82 K N 0.654 121.050 120.400 -0.007 0.000 2.001 82 K HA -0.161 4.159 4.320 0.000 0.000 0.214 82 K C 1.796 178.365 176.600 -0.051 0.000 1.050 82 K CA 1.582 57.838 56.287 -0.051 0.000 0.934 82 K CB -0.778 31.609 32.500 -0.189 0.000 0.718 82 K HN 0.356 nan 8.250 nan 0.000 0.443 83 G N 0.205 108.963 108.800 -0.070 0.000 2.959 83 G HA2 -0.131 3.829 3.960 0.000 0.000 0.203 83 G HA3 -0.131 3.829 3.960 0.000 0.000 0.203 83 G C 0.690 175.514 174.900 -0.127 0.000 1.176 83 G CA 0.821 45.878 45.100 -0.072 0.000 0.860 83 G HN 0.250 nan 8.290 nan 0.000 0.507 84 T N -0.270 114.171 114.554 -0.189 0.000 3.397 84 T HA 0.133 4.483 4.350 0.000 0.000 0.233 84 T C 1.546 176.031 174.700 -0.359 0.000 0.969 84 T CA -0.041 61.798 62.100 -0.435 0.000 1.316 84 T CB -0.110 68.301 68.868 -0.761 0.000 1.175 84 T HN 0.106 nan 8.240 nan 0.000 0.381 85 F N 2.130 122.012 119.950 -0.112 0.000 2.748 85 F HA 0.374 4.901 4.527 0.000 0.000 0.299 85 F C 2.451 178.240 175.800 -0.019 0.000 1.154 85 F CA 0.061 58.026 58.000 -0.059 0.000 1.446 85 F CB -0.678 38.279 39.000 -0.072 0.000 1.112 85 F HN 0.191 nan 8.300 nan 0.000 0.584 86 A N 0.136 123.028 122.820 0.120 0.000 1.997 86 A HA -0.265 4.055 4.320 0.000 0.000 0.221 86 A C 2.284 179.932 177.584 0.107 0.000 1.172 86 A CA 2.520 54.620 52.037 0.105 0.000 0.645 86 A CB -1.287 17.742 19.000 0.048 0.000 0.813 86 A HN 0.365 nan 8.150 nan 0.000 0.454 87 T N 0.179 114.780 114.554 0.079 0.000 2.737 87 T HA -0.064 4.286 4.350 0.000 0.000 0.265 87 T C 1.721 176.499 174.700 0.131 0.000 1.038 87 T CA 1.472 63.617 62.100 0.075 0.000 1.144 87 T CB -0.345 68.544 68.868 0.035 0.000 0.866 87 T HN 0.393 nan 8.240 nan 0.000 0.434 88 L N 0.951 122.293 121.223 0.200 0.000 2.376 88 L HA 0.050 4.390 4.340 0.000 0.000 0.219 88 L C 2.667 179.751 176.870 0.356 0.000 1.133 88 L CA 0.528 55.563 54.840 0.325 0.000 0.816 88 L CB -0.328 41.993 42.059 0.436 0.000 0.933 88 L HN 0.248 nan 8.230 nan 0.000 0.449 89 S N -0.541 115.295 115.700 0.226 0.000 2.470 89 S HA -0.086 4.384 4.470 0.000 0.000 0.225 89 S C 1.679 176.354 174.600 0.125 0.000 1.006 89 S CA 0.700 59.029 58.200 0.214 0.000 0.934 89 S CB 0.167 63.497 63.200 0.217 0.000 0.778 89 S HN 0.421 nan 8.310 nan 0.000 0.517 90 E N 0.860 121.127 120.200 0.111 0.000 2.008 90 E HA -0.034 4.316 4.350 0.000 0.000 0.191 90 E C 1.889 178.509 176.600 0.032 0.000 0.986 90 E CA 1.084 57.518 56.400 0.056 0.000 0.807 90 E CB -0.362 29.379 29.700 0.067 0.000 0.766 90 E HN 0.310 nan 8.360 nan 0.000 0.450 91 L N 1.231 122.497 121.223 0.071 0.000 1.957 91 L HA -0.296 4.044 4.340 0.000 0.000 0.228 91 L C 1.896 178.775 176.870 0.014 0.000 1.086 91 L CA 2.267 57.123 54.840 0.027 0.000 0.796 91 L CB -1.074 41.003 42.059 0.030 0.000 0.900 91 L HN 0.250 nan 8.230 nan 0.000 0.439 92 H N -1.783 117.342 119.070 0.091 0.000 2.501 92 H HA -0.215 4.342 4.556 0.000 0.000 0.296 92 H C 2.067 177.452 175.328 0.095 0.000 1.115 92 H CA 1.527 57.674 56.048 0.165 0.000 1.242 92 H CB -0.476 29.537 29.762 0.418 0.000 1.363 92 H HN 0.610 nan 8.280 nan 0.000 0.537 93 C N -0.266 119.032 119.300 -0.003 0.000 5.774 93 C HA -0.028 4.432 4.460 0.000 0.000 0.176 93 C C 2.266 177.165 174.990 -0.152 0.000 2.041 93 C CA 0.377 59.213 59.018 -0.304 0.000 1.541 93 C CB -0.360 26.811 27.740 -0.949 0.000 1.977 93 C HN 0.491 nan 8.230 nan 0.000 0.371 94 D N 1.109 121.409 120.400 -0.167 0.000 2.303 94 D HA -0.187 4.453 4.640 0.000 0.000 0.190 94 D C 2.109 178.325 176.300 -0.140 0.000 1.011 94 D CA 1.893 55.847 54.000 -0.077 0.000 0.860 94 D CB -0.340 40.455 40.800 -0.008 0.000 0.961 94 D HN 0.558 nan 8.370 nan 0.000 0.453 95 K N -0.092 120.199 120.400 -0.182 0.000 2.044 95 K HA 0.073 4.393 4.320 0.000 0.000 0.204 95 K C 2.429 178.748 176.600 -0.469 0.000 1.049 95 K CA 0.385 56.516 56.287 -0.261 0.000 0.945 95 K CB -0.471 31.948 32.500 -0.135 0.000 0.724 95 K HN 0.259 nan 8.250 nan 0.000 0.440 96 L N 0.808 121.835 121.223 -0.327 0.000 2.558 96 L HA 0.050 4.390 4.340 0.000 0.000 0.225 96 L C -0.389 176.419 176.870 -0.103 0.000 1.128 96 L CA -0.005 54.695 54.840 -0.233 0.000 0.868 96 L CB -0.612 41.355 42.059 -0.154 0.000 1.006 96 L HN 0.306 nan 8.230 nan 0.000 0.454 97 H N -0.426 118.710 119.070 0.109 0.000 2.496 97 H HA -0.112 4.444 4.556 0.000 0.000 0.323 97 H C -0.531 175.019 175.328 0.369 0.000 1.054 97 H CA 0.144 56.293 56.048 0.170 0.000 1.095 97 H CB -1.920 27.900 29.762 0.097 0.000 1.595 97 H HN -0.009 nan 8.280 nan 0.000 0.388 98 V N 1.651 121.841 119.914 0.459 0.000 2.417 98 V HA 0.103 4.223 4.120 0.000 0.000 0.291 98 V C 0.814 177.171 176.094 0.438 0.000 1.024 98 V CA -0.841 61.690 62.300 0.384 0.000 0.861 98 V CB 2.323 34.153 31.823 0.010 0.000 0.985 98 V HN 0.429 nan 8.190 nan 0.000 0.436 99 D N 6.682 127.321 120.400 0.398 0.000 2.339 99 D HA 0.165 4.805 4.640 0.000 0.000 0.256 99 D C -1.686 174.732 176.300 0.197 0.000 1.214 99 D CA -1.517 52.657 54.000 0.291 0.000 0.877 99 D CB 2.195 43.158 40.800 0.271 0.000 1.111 99 D HN 0.239 nan 8.370 nan 0.000 0.478 100 P HA -0.167 nan 4.420 nan 0.000 0.222 100 P C 0.901 178.341 177.300 0.232 0.000 1.142 100 P CA 0.852 64.136 63.100 0.308 0.000 0.788 100 P CB 0.329 31.962 31.700 -0.110 0.000 0.767 101 E N 0.096 120.365 120.200 0.115 0.000 2.150 101 E HA -0.175 4.175 4.350 0.000 0.000 0.193 101 E C 1.550 178.176 176.600 0.044 0.000 0.985 101 E CA 1.332 57.778 56.400 0.077 0.000 0.814 101 E CB -0.886 28.866 29.700 0.088 0.000 0.752 101 E HN 0.126 nan 8.360 nan 0.000 0.466 102 N N -0.324 118.373 118.700 -0.006 0.000 2.381 102 N HA -0.107 4.633 4.740 0.000 0.000 0.182 102 N C 1.162 176.544 175.510 -0.213 0.000 1.025 102 N CA 0.902 53.868 53.050 -0.139 0.000 0.888 102 N CB -0.302 38.046 38.487 -0.231 0.000 0.965 102 N HN 0.255 nan 8.380 nan 0.000 0.438 103 F N 0.816 120.709 119.950 -0.094 0.000 2.149 103 F HA 0.127 4.654 4.527 0.000 0.000 0.294 103 F C 2.487 178.218 175.800 -0.114 0.000 1.095 103 F CA 0.534 58.457 58.000 -0.128 0.000 1.276 103 F CB -0.274 38.628 39.000 -0.164 0.000 1.023 103 F HN -0.087 nan 8.300 nan 0.000 0.480 104 R N 0.515 121.083 120.500 0.115 0.000 2.120 104 R HA -0.135 4.205 4.340 0.000 0.000 0.234 104 R C 2.128 178.412 176.300 -0.027 0.000 1.123 104 R CA 1.056 57.173 56.100 0.029 0.000 0.975 104 R CB -0.425 29.885 30.300 0.018 0.000 0.866 104 R HN 0.327 nan 8.270 nan 0.000 0.446 105 L N 0.128 121.307 121.223 -0.073 0.000 2.056 105 L HA -0.210 4.130 4.340 0.000 0.000 0.207 105 L C 2.352 179.171 176.870 -0.085 0.000 1.078 105 L CA 0.724 55.464 54.840 -0.166 0.000 0.749 105 L CB -0.439 41.446 42.059 -0.291 0.000 0.901 105 L HN 0.252 nan 8.230 nan 0.000 0.433 106 L N 0.401 121.582 121.223 -0.071 0.000 2.012 106 L HA -0.127 4.214 4.340 0.000 0.000 0.210 106 L C 2.418 179.239 176.870 -0.082 0.000 1.073 106 L CA 2.201 56.998 54.840 -0.073 0.000 0.748 106 L CB -1.132 40.876 42.059 -0.085 0.000 0.891 106 L HN 0.170 nan 8.230 nan 0.000 0.431 107 G N -0.886 107.870 108.800 -0.074 0.000 2.475 107 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 107 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 107 G C 1.459 176.344 174.900 -0.025 0.000 1.125 107 G CA 1.003 46.059 45.100 -0.074 0.000 0.755 107 G HN 0.467 nan 8.290 nan 0.000 0.565 108 N N 0.006 118.704 118.700 -0.003 0.000 2.250 108 N HA -0.041 4.699 4.740 0.000 0.000 0.181 108 N C 2.313 177.837 175.510 0.023 0.000 1.017 108 N CA 0.825 53.892 53.050 0.029 0.000 0.866 108 N CB -0.174 38.339 38.487 0.044 0.000 0.985 108 N HN 0.203 nan 8.380 nan 0.000 0.429 109 V N 1.518 121.442 119.914 0.016 0.000 2.548 109 V HA -0.109 4.011 4.120 0.000 0.000 0.249 109 V C 2.316 178.363 176.094 -0.079 0.000 1.055 109 V CA 0.701 62.995 62.300 -0.010 0.000 1.065 109 V CB -0.402 31.424 31.823 0.006 0.000 0.681 109 V HN 0.161 nan 8.190 nan 0.000 0.462 110 L N 0.169 121.336 121.223 -0.093 0.000 2.017 110 L HA -0.100 4.240 4.340 0.000 0.000 0.208 110 L C 2.365 179.146 176.870 -0.148 0.000 1.073 110 L CA 1.872 56.631 54.840 -0.135 0.000 0.745 110 L CB -0.532 41.435 42.059 -0.152 0.000 0.894 110 L HN 0.112 nan 8.230 nan 0.000 0.432 111 V N -1.036 118.829 119.914 -0.081 0.000 2.453 111 V HA -0.369 3.751 4.120 0.000 0.000 0.252 111 V C 2.565 178.529 176.094 -0.217 0.000 1.068 111 V CA 1.918 64.171 62.300 -0.078 0.000 1.070 111 V CB -0.821 31.065 31.823 0.104 0.000 0.664 111 V HN 0.678 nan 8.190 nan 0.000 0.461 112 C N -1.270 117.950 119.300 -0.132 0.000 2.485 112 C HA 0.016 4.476 4.460 0.000 0.000 0.277 112 C C 2.639 177.536 174.990 -0.155 0.000 1.376 112 C CA 0.374 59.324 59.018 -0.114 0.000 1.759 112 C CB -0.424 27.282 27.740 -0.057 0.000 1.970 112 C HN 0.452 nan 8.230 nan 0.000 0.509 113 V N 0.964 120.747 119.914 -0.218 0.000 2.323 113 V HA -0.171 3.949 4.120 0.000 0.000 0.244 113 V C 2.311 178.200 176.094 -0.342 0.000 1.041 113 V CA 1.665 63.796 62.300 -0.282 0.000 1.025 113 V CB -0.618 30.993 31.823 -0.354 0.000 0.656 113 V HN 0.510 nan 8.190 nan 0.000 0.451 114 L N 0.457 121.440 121.223 -0.400 0.000 1.989 114 L HA -0.188 4.152 4.340 0.000 0.000 0.211 114 L C 2.723 179.386 176.870 -0.346 0.000 1.071 114 L CA 1.848 56.465 54.840 -0.371 0.000 0.749 114 L CB -0.845 40.816 42.059 -0.662 0.000 0.890 114 L HN 0.355 nan 8.230 nan 0.000 0.431 115 A N -1.090 121.332 122.820 -0.662 0.000 2.070 115 A HA -0.281 4.039 4.320 0.000 0.000 0.220 115 A C 2.040 179.627 177.584 0.005 0.000 1.159 115 A CA 1.822 53.681 52.037 -0.297 0.000 0.656 115 A CB -0.849 18.063 19.000 -0.146 0.000 0.800 115 A HN 0.565 nan 8.150 nan 0.000 0.453 116 H N -2.367 116.663 119.070 -0.067 0.000 2.535 116 H HA 0.047 4.603 4.556 0.000 0.000 0.273 116 H C 1.730 177.112 175.328 0.090 0.000 0.983 116 H CA 1.274 57.335 56.048 0.021 0.000 1.238 116 H CB 0.062 29.841 29.762 0.028 0.000 1.412 116 H HN 0.564 nan 8.280 nan 0.000 0.562 117 H N -1.706 117.299 119.070 -0.108 0.000 2.418 117 H HA 0.131 4.687 4.556 0.000 0.000 0.300 117 H C 0.664 175.695 175.328 -0.495 0.000 1.041 117 H CA 1.023 56.876 56.048 -0.324 0.000 1.364 117 H CB 0.104 29.626 29.762 -0.400 0.000 1.439 117 H HN 0.322 nan 8.280 nan 0.000 0.540 118 F N -0.308 119.657 119.950 0.025 0.000 2.678 118 F HA 0.276 4.803 4.527 0.000 0.000 0.305 118 F C 1.951 177.780 175.800 0.048 0.000 1.090 118 F CA 0.334 58.356 58.000 0.038 0.000 1.272 118 F CB 0.105 39.159 39.000 0.090 0.000 1.060 118 F HN 0.260 nan 8.300 nan 0.000 0.576 119 G N 2.354 111.232 108.800 0.130 0.000 2.699 119 G HA2 -0.511 3.449 3.960 0.000 0.000 0.351 119 G HA3 -0.511 3.449 3.960 0.000 0.000 0.351 119 G C 1.651 176.648 174.900 0.161 0.000 1.191 119 G CA 1.465 46.621 45.100 0.093 0.000 0.953 119 G HN 0.460 nan 8.290 nan 0.000 0.557 120 K N 0.744 121.217 120.400 0.121 0.000 2.097 120 K HA 0.048 4.368 4.320 0.000 0.000 0.205 120 K C 2.122 178.806 176.600 0.140 0.000 1.050 120 K CA 1.875 58.230 56.287 0.112 0.000 0.938 120 K CB -0.302 32.242 32.500 0.072 0.000 0.718 120 K HN 0.638 nan 8.250 nan 0.000 0.442 121 E N 0.307 120.618 120.200 0.186 0.000 2.265 121 E HA -0.131 4.219 4.350 0.000 0.000 0.196 121 E C 0.041 176.754 176.600 0.188 0.000 0.996 121 E CA 0.430 56.938 56.400 0.181 0.000 0.832 121 E CB -0.130 29.713 29.700 0.238 0.000 0.756 121 E HN 0.247 nan 8.360 nan 0.000 0.491 122 F N 3.114 123.115 119.950 0.085 0.000 2.626 122 F HA 0.032 4.559 4.527 0.000 0.000 0.353 122 F C 0.540 176.367 175.800 0.045 0.000 1.230 122 F CA -0.428 57.599 58.000 0.045 0.000 1.298 122 F CB -0.470 38.566 39.000 0.060 0.000 1.670 122 F HN -0.215 nan 8.300 nan 0.000 0.633 123 T N 1.413 115.896 114.554 -0.118 0.000 2.748 123 T HA 0.151 4.501 4.350 0.000 0.000 0.304 123 T C -1.620 172.945 174.700 -0.225 0.000 1.041 123 T CA -1.299 60.736 62.100 -0.108 0.000 1.033 123 T CB 0.770 69.600 68.868 -0.064 0.000 0.995 123 T HN 0.144 nan 8.240 nan 0.000 0.536 124 P HA 0.039 nan 4.420 nan 0.000 0.216 124 P C -1.479 175.749 177.300 -0.121 0.000 1.153 124 P CA 0.915 63.952 63.100 -0.105 0.000 0.848 124 P CB -1.045 30.632 31.700 -0.038 0.000 0.787 125 P HA -0.096 nan 4.420 nan 0.000 0.217 125 P C 1.554 178.793 177.300 -0.101 0.000 1.150 125 P CA 1.055 64.109 63.100 -0.076 0.000 0.832 125 P CB -0.331 31.336 31.700 -0.055 0.000 0.787 126 V N -0.334 119.477 119.914 -0.172 0.000 2.379 126 V HA -0.231 3.890 4.120 0.000 0.000 0.245 126 V C 2.636 178.604 176.094 -0.211 0.000 1.044 126 V CA 1.682 63.884 62.300 -0.163 0.000 1.036 126 V CB -1.084 30.605 31.823 -0.222 0.000 0.664 126 V HN 0.183 nan 8.190 nan 0.000 0.453 127 Q N 0.139 119.585 119.800 -0.591 0.000 2.050 127 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 127 Q C 2.301 178.313 176.000 0.020 0.000 0.980 127 Q CA 2.084 57.640 55.803 -0.411 0.000 0.840 127 Q CB -0.285 28.268 28.738 -0.308 0.000 0.898 127 Q HN 0.605 nan 8.270 nan 0.000 0.424 128 A N 0.873 123.678 122.820 -0.025 0.000 1.917 128 A HA -0.199 4.121 4.320 0.000 0.000 0.219 128 A C 2.267 179.874 177.584 0.037 0.000 1.182 128 A CA 1.986 54.034 52.037 0.019 0.000 0.633 128 A CB -0.969 18.026 19.000 -0.008 0.000 0.819 128 A HN 0.583 nan 8.150 nan 0.000 0.448 129 A N -1.631 121.200 122.820 0.019 0.000 1.873 129 A HA -0.076 4.244 4.320 0.000 0.000 0.215 129 A C 2.010 179.594 177.584 0.000 0.000 1.186 129 A CA 1.430 53.451 52.037 -0.027 0.000 0.616 129 A CB -0.854 18.093 19.000 -0.087 0.000 0.823 129 A HN 0.567 nan 8.150 nan 0.000 0.442 130 Y N 0.399 120.730 120.300 0.051 0.000 2.651 130 Y HA -0.156 4.394 4.550 0.000 0.000 0.296 130 Y C 2.641 178.627 175.900 0.144 0.000 1.150 130 Y CA 1.383 59.571 58.100 0.147 0.000 1.348 130 Y CB 0.110 38.742 38.460 0.287 0.000 0.983 130 Y HN 0.368 nan 8.280 nan 0.000 0.555 131 Q N -0.102 119.832 119.800 0.224 0.000 2.165 131 Q HA -0.065 4.276 4.340 0.000 0.000 0.197 131 Q C 1.935 177.994 176.000 0.097 0.000 0.952 131 Q CA 0.796 56.691 55.803 0.154 0.000 0.848 131 Q CB -0.102 28.704 28.738 0.112 0.000 0.931 131 Q HN 0.464 nan 8.270 nan 0.000 0.470 132 K N 0.378 120.813 120.400 0.058 0.000 2.152 132 K HA -0.091 4.229 4.320 0.000 0.000 0.206 132 K C 2.157 178.765 176.600 0.015 0.000 1.048 132 K CA 1.244 57.543 56.287 0.019 0.000 0.933 132 K CB -0.031 32.460 32.500 -0.015 0.000 0.721 132 K HN -0.012 nan 8.250 nan 0.000 0.447 133 V N 1.291 121.221 119.914 0.026 0.000 2.231 133 V HA -0.227 3.893 4.120 0.000 0.000 0.240 133 V C 2.436 178.599 176.094 0.115 0.000 1.039 133 V CA 1.788 64.102 62.300 0.023 0.000 0.998 133 V CB -0.900 30.922 31.823 -0.002 0.000 0.639 133 V HN 0.225 nan 8.190 nan 0.000 0.451 134 V N 0.274 120.318 119.914 0.215 0.000 2.317 134 V HA -0.272 3.848 4.120 0.000 0.000 0.251 134 V C 2.460 178.605 176.094 0.084 0.000 1.065 134 V CA 2.394 64.809 62.300 0.191 0.000 1.049 134 V CB -1.587 30.315 31.823 0.132 0.000 0.651 134 V HN 0.445 nan 8.190 nan 0.000 0.450 135 A N 1.358 124.215 122.820 0.062 0.000 1.845 135 A HA 0.073 4.393 4.320 0.000 0.000 0.215 135 A C 2.517 180.104 177.584 0.005 0.000 1.195 135 A CA 2.164 54.217 52.037 0.027 0.000 0.616 135 A CB -1.721 17.296 19.000 0.028 0.000 0.832 135 A HN 0.802 nan 8.150 nan 0.000 0.443 136 G N -0.690 108.115 108.800 0.009 0.000 2.469 136 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 136 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 136 G C 1.524 176.409 174.900 -0.025 0.000 1.136 136 G CA 1.323 46.420 45.100 -0.006 0.000 0.759 136 G HN 0.329 nan 8.290 nan 0.000 0.562 137 V N 1.360 121.263 119.914 -0.019 0.000 2.343 137 V HA -0.109 4.011 4.120 0.000 0.000 0.247 137 V C 3.322 179.308 176.094 -0.180 0.000 1.051 137 V CA 1.989 64.243 62.300 -0.076 0.000 1.036 137 V CB -0.707 31.114 31.823 -0.003 0.000 0.654 137 V HN 0.488 nan 8.190 nan 0.000 0.451 138 A N 0.461 123.205 122.820 -0.126 0.000 1.940 138 A HA -0.280 4.040 4.320 0.000 0.000 0.219 138 A C 1.933 179.380 177.584 -0.229 0.000 1.176 138 A CA 2.447 54.373 52.037 -0.185 0.000 0.631 138 A CB -0.777 18.184 19.000 -0.064 0.000 0.814 138 A HN 0.729 nan 8.150 nan 0.000 0.446 139 N N -0.094 118.528 118.700 -0.130 0.000 2.376 139 N HA 0.155 4.895 4.740 0.000 0.000 0.177 139 N C 1.741 177.215 175.510 -0.061 0.000 1.024 139 N CA 0.847 53.840 53.050 -0.094 0.000 0.893 139 N CB -0.187 38.278 38.487 -0.036 0.000 0.980 139 N HN 0.466 nan 8.380 nan 0.000 0.439 140 A N 0.888 123.666 122.820 -0.069 0.000 1.929 140 A HA 0.010 4.330 4.320 0.000 0.000 0.216 140 A C 1.939 179.512 177.584 -0.019 0.000 1.176 140 A CA 0.763 52.791 52.037 -0.017 0.000 0.628 140 A CB -0.514 18.494 19.000 0.014 0.000 0.816 140 A HN 0.250 nan 8.150 nan 0.000 0.444 141 L N -1.205 119.902 121.223 -0.192 0.000 2.552 141 L HA 0.066 4.406 4.340 0.000 0.000 0.227 141 L C 1.146 177.842 176.870 -0.289 0.000 1.146 141 L CA 0.826 55.480 54.840 -0.310 0.000 0.858 141 L CB -0.100 41.525 42.059 -0.724 0.000 0.969 141 L HN 0.416 nan 8.230 nan 0.000 0.451 142 A N -1.954 120.729 122.820 -0.228 0.000 3.355 142 A HA 0.142 4.462 4.320 0.000 0.000 0.290 142 A C 0.696 178.256 177.584 -0.039 0.000 0.973 142 A CA -0.526 51.369 52.037 -0.237 0.000 0.933 142 A CB -0.348 18.336 19.000 -0.527 0.000 1.138 142 A HN 0.341 nan 8.150 nan 0.000 0.490 143 H N 0.574 119.678 119.070 0.056 0.000 2.379 143 H HA 0.259 4.815 4.556 0.000 0.000 0.308 143 H C 0.495 175.912 175.328 0.148 0.000 1.047 143 H CA 1.021 57.108 56.048 0.065 0.000 1.371 143 H CB 0.279 30.070 29.762 0.047 0.000 1.449 143 H HN 0.421 nan 8.280 nan 0.000 0.564 144 K N 1.017 121.476 120.400 0.098 0.000 2.655 144 K HA 0.111 4.431 4.320 0.000 0.000 0.213 144 K C -1.514 175.255 176.600 0.281 0.000 1.126 144 K CA -0.469 55.856 56.287 0.064 0.000 1.076 144 K CB -0.181 32.376 32.500 0.096 0.000 1.644 144 K HN 0.065 nan 8.250 nan 0.000 0.523 145 Y N 1.660 121.996 120.300 0.060 0.000 2.336 145 Y HA 0.182 4.732 4.550 0.000 0.000 0.335 145 Y C 0.563 176.530 175.900 0.111 0.000 1.046 145 Y CA -0.342 57.807 58.100 0.081 0.000 1.198 145 Y CB 0.594 39.072 38.460 0.030 0.000 1.182 145 Y HN 0.474 nan 8.280 nan 0.000 0.502 146 H N 0.000 119.109 119.070 0.064 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.073 56.048 0.042 0.000 1.023 146 H CB 0.000 29.770 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496