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 2gbb_1_A DATA FIRST_RESID 31 DATA SEQUENCE QQcGQTAPLI NERLSYXKDV AGYKAENHLP IEDRIQEEKV INSAXAQAES DATA SEQUENCE LGLNGESIKP LXVAQINAAK AIQYRYRADW LSQPEPGWQP KPLDDVRANI DATA SEQUENCE GELSTKILEQ IAEELKTcKP AEXGDKAHFI NTIRQHNLTS ADVEAIFSTF DATA SEQUENCE NQVKLK 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.016 176.000 0.027 0.000 1.003 31 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 31 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 32 Q N -0.167 119.651 119.800 0.029 0.000 2.577 32 Q HA 0.223 4.563 4.340 -0.000 0.000 0.242 32 Q C 0.161 176.189 176.000 0.047 0.000 0.818 32 Q CA 0.651 56.475 55.803 0.035 0.000 0.962 32 Q CB 0.606 29.361 28.738 0.028 0.000 1.272 32 Q HN 0.518 nan 8.270 nan 0.000 0.593 33 c N 1.247 119.873 118.600 0.043 0.000 2.411 33 c HA 0.847 5.417 4.570 -0.000 0.000 0.330 33 c C 1.107 175.226 174.090 0.049 0.000 1.224 33 c CA 0.104 56.468 56.329 0.059 0.000 1.770 33 c CB 0.696 43.235 42.510 0.049 0.000 2.297 33 c HN 0.845 nan 8.230 nan 0.000 0.507 34 G N 2.378 111.231 108.800 0.089 0.000 2.149 34 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.235 34 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.235 34 G C 0.281 175.237 174.900 0.094 0.000 1.018 34 G CA 0.055 45.192 45.100 0.061 0.000 0.728 34 G HN 0.700 nan 8.290 nan 0.000 0.508 35 Q N -0.375 119.489 119.800 0.107 0.000 2.198 35 Q HA 0.229 4.569 4.340 -0.000 0.000 0.209 35 Q C 1.987 178.025 176.000 0.062 0.000 0.848 35 Q CA 0.867 56.719 55.803 0.083 0.000 0.974 35 Q CB 0.196 28.972 28.738 0.063 0.000 1.115 35 Q HN 0.514 nan 8.270 nan 0.000 0.494 36 T N 0.087 114.684 114.554 0.072 0.000 2.852 36 T HA 0.026 4.376 4.350 -0.000 0.000 0.256 36 T C 1.872 176.470 174.700 -0.170 0.000 1.038 36 T CA 1.044 63.157 62.100 0.023 0.000 1.141 36 T CB 0.044 69.011 68.868 0.164 0.000 0.869 36 T HN 0.356 nan 8.240 nan 0.000 0.439 37 A N 2.443 125.027 122.820 -0.393 0.000 1.927 37 A HA -0.080 4.239 4.320 -0.000 0.000 0.220 37 A C 0.070 177.436 177.584 -0.363 0.000 1.185 37 A CA 1.562 53.190 52.037 -0.682 0.000 0.639 37 A CB -1.693 16.720 19.000 -0.978 0.000 0.820 37 A HN 0.369 nan 8.150 nan 0.000 0.451 38 P HA -0.139 nan 4.420 nan 0.000 0.216 38 P C 1.358 178.606 177.300 -0.087 0.000 1.150 38 P CA 0.954 63.979 63.100 -0.124 0.000 0.837 38 P CB -0.147 31.518 31.700 -0.058 0.000 0.786 39 L N -1.722 119.461 121.223 -0.068 0.000 2.072 39 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 39 L C 2.456 179.310 176.870 -0.027 0.000 1.079 39 L CA 1.261 56.087 54.840 -0.023 0.000 0.752 39 L CB -0.840 41.223 42.059 0.007 0.000 0.906 39 L HN -0.097 nan 8.230 nan 0.000 0.436 40 I N 0.148 120.671 120.570 -0.078 0.000 2.226 40 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 40 I C 2.350 178.430 176.117 -0.060 0.000 1.100 40 I CA 1.491 62.753 61.300 -0.063 0.000 1.374 40 I CB -0.392 37.530 38.000 -0.130 0.000 1.057 40 I HN 0.355 nan 8.210 nan 0.000 0.413 41 N N 1.085 119.716 118.700 -0.114 0.000 2.061 41 N HA -0.298 4.442 4.740 -0.000 0.000 0.193 41 N C 1.859 177.338 175.510 -0.051 0.000 1.030 41 N CA 1.871 54.866 53.050 -0.091 0.000 0.856 41 N CB -0.112 38.298 38.487 -0.128 0.000 1.023 41 N HN 0.301 nan 8.380 nan 0.000 0.424 42 E N 0.006 120.186 120.200 -0.035 0.000 2.110 42 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 42 E C 2.167 178.810 176.600 0.072 0.000 0.988 42 E CA 0.647 57.041 56.400 -0.010 0.000 0.804 42 E CB -0.076 29.641 29.700 0.028 0.000 0.745 42 E HN 0.325 nan 8.360 nan 0.000 0.458 43 R N 0.255 120.821 120.500 0.110 0.000 2.096 43 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 43 R C 2.406 178.810 176.300 0.173 0.000 1.139 43 R CA 1.521 57.729 56.100 0.181 0.000 0.952 43 R CB -0.241 30.122 30.300 0.105 0.000 0.854 43 R HN 0.246 nan 8.270 nan 0.000 0.436 44 L N 0.725 121.995 121.223 0.078 0.000 2.376 44 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 44 L C 2.352 179.239 176.870 0.029 0.000 1.133 44 L CA 1.044 55.920 54.840 0.060 0.000 0.816 44 L CB -0.254 41.824 42.059 0.032 0.000 0.933 44 L HN 0.355 nan 8.230 nan 0.000 0.449 45 S N -1.520 114.147 115.700 -0.055 0.000 2.474 45 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 45 S C 0.790 175.237 174.600 -0.254 0.000 0.997 45 S CA 0.245 58.343 58.200 -0.171 0.000 0.949 45 S CB -0.398 62.631 63.200 -0.284 0.000 0.766 45 S HN 0.238 nan 8.310 nan 0.000 0.517 49 D N 1.392 121.998 120.400 0.342 0.000 2.144 49 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 49 D C 1.781 178.287 176.300 0.344 0.000 0.984 49 D CA 1.607 55.871 54.000 0.440 0.000 0.834 49 D CB 0.283 41.270 40.800 0.312 0.000 0.955 49 D HN 0.081 nan 8.370 nan 0.000 0.465 50 V N 1.756 121.828 119.914 0.263 0.000 2.358 50 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 50 V C 2.644 178.933 176.094 0.325 0.000 1.047 50 V CA 1.682 64.132 62.300 0.250 0.000 1.035 50 V CB -0.767 31.151 31.823 0.158 0.000 0.658 50 V HN 0.147 nan 8.190 nan 0.000 0.452 51 A N 0.739 123.733 122.820 0.290 0.000 1.908 51 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 51 A C 2.422 180.338 177.584 0.553 0.000 1.181 51 A CA 2.108 54.348 52.037 0.338 0.000 0.627 51 A CB -1.263 17.870 19.000 0.221 0.000 0.818 51 A HN 0.529 nan 8.150 nan 0.000 0.445 52 G N -1.634 107.555 108.800 0.649 0.000 2.402 52 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 52 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 52 G C 1.539 176.569 174.900 0.216 0.000 1.162 52 G CA 1.257 46.628 45.100 0.452 0.000 0.777 52 G HN 0.652 nan 8.290 nan 0.000 0.539 53 Y N 1.614 121.989 120.300 0.126 0.000 2.114 53 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 53 Y C 2.723 178.665 175.900 0.070 0.000 1.165 53 Y CA 2.338 60.468 58.100 0.050 0.000 1.148 53 Y CB -0.206 38.279 38.460 0.042 0.000 0.972 53 Y HN 0.151 nan 8.280 nan 0.000 0.504 54 K N 0.086 120.431 120.400 -0.092 0.000 2.025 54 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 54 K C 2.436 179.012 176.600 -0.040 0.000 1.049 54 K CA 1.108 57.301 56.287 -0.156 0.000 0.933 54 K CB -0.432 32.116 32.500 0.079 0.000 0.714 54 K HN 0.422 nan 8.250 nan 0.000 0.438 55 A N 1.491 124.385 122.820 0.125 0.000 1.877 55 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 55 A C 2.033 179.682 177.584 0.109 0.000 1.186 55 A CA 1.728 53.884 52.037 0.199 0.000 0.620 55 A CB -0.535 18.681 19.000 0.361 0.000 0.822 55 A HN 0.360 nan 8.150 nan 0.000 0.443 56 E N -0.244 119.940 120.200 -0.026 0.000 2.130 56 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 56 E C 1.024 177.480 176.600 -0.240 0.000 0.998 56 E CA 1.427 57.753 56.400 -0.123 0.000 0.806 56 E CB -0.048 29.561 29.700 -0.151 0.000 0.738 56 E HN 0.600 nan 8.360 nan 0.000 0.459 57 N N -0.585 117.956 118.700 -0.264 0.000 2.230 57 N HA 0.016 4.755 4.740 -0.000 0.000 0.202 57 N C -0.820 174.581 175.510 -0.181 0.000 1.119 57 N CA 0.227 53.092 53.050 -0.308 0.000 0.851 57 N CB 0.331 38.585 38.487 -0.388 0.000 0.990 57 N HN 0.286 nan 8.380 nan 0.000 0.497 58 H N -0.263 118.763 119.070 -0.073 0.000 2.791 58 H HA -0.145 4.411 4.556 -0.000 0.000 0.302 58 H C -0.494 174.818 175.328 -0.026 0.000 1.198 58 H CA -0.065 55.968 56.048 -0.025 0.000 1.145 58 H CB -1.690 28.065 29.762 -0.011 0.000 1.385 58 H HN 0.194 nan 8.280 nan 0.000 0.409 59 L N 1.561 122.812 121.223 0.047 0.000 2.343 59 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 59 L C -1.582 175.322 176.870 0.056 0.000 1.056 59 L CA -2.068 52.787 54.840 0.025 0.000 0.804 59 L CB 0.640 42.677 42.059 -0.037 0.000 1.203 59 L HN -0.066 nan 8.230 nan 0.000 0.440 60 P HA 0.034 nan 4.420 nan 0.000 0.269 60 P C 0.672 177.998 177.300 0.044 0.000 1.209 60 P CA -0.337 62.806 63.100 0.073 0.000 0.776 60 P CB 0.791 32.537 31.700 0.076 0.000 0.876 61 I N 0.277 120.848 120.570 0.001 0.000 2.252 61 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 61 I C 1.255 177.309 176.117 -0.105 0.000 1.102 61 I CA 1.221 62.427 61.300 -0.157 0.000 1.385 61 I CB -1.107 36.516 38.000 -0.629 0.000 1.064 61 I HN 0.506 nan 8.210 nan 0.000 0.414 62 E N 1.758 121.948 120.200 -0.018 0.000 2.194 62 E HA 0.087 4.437 4.350 -0.000 0.000 0.284 62 E C -0.832 175.796 176.600 0.047 0.000 1.035 62 E CA -0.146 56.274 56.400 0.033 0.000 0.836 62 E CB 0.648 30.410 29.700 0.104 0.000 1.070 62 E HN 0.026 nan 8.360 nan 0.000 0.401 63 D N 4.262 124.686 120.400 0.041 0.000 2.336 63 D HA 0.163 4.803 4.640 -0.000 0.000 0.248 63 D C 0.273 176.597 176.300 0.040 0.000 1.326 63 D CA -0.379 53.648 54.000 0.046 0.000 0.973 63 D CB 0.602 41.434 40.800 0.054 0.000 1.255 63 D HN 0.457 nan 8.370 nan 0.000 0.558 64 R N 2.389 122.912 120.500 0.039 0.000 2.148 64 R HA -0.027 4.313 4.340 -0.000 0.000 0.227 64 R C 1.776 178.094 176.300 0.029 0.000 1.103 64 R CA 0.630 56.750 56.100 0.034 0.000 0.983 64 R CB 0.133 30.454 30.300 0.034 0.000 0.874 64 R HN 0.478 nan 8.270 nan 0.000 0.451 65 I N 0.925 121.513 120.570 0.029 0.000 2.142 65 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 65 I C 2.440 178.571 176.117 0.022 0.000 1.078 65 I CA 1.520 62.835 61.300 0.024 0.000 1.343 65 I CB -1.192 36.823 38.000 0.025 0.000 1.046 65 I HN 0.149 nan 8.210 nan 0.000 0.405 66 Q N 1.386 121.201 119.800 0.025 0.000 2.124 66 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 66 Q C 2.041 178.052 176.000 0.019 0.000 0.977 66 Q CA 1.788 57.603 55.803 0.020 0.000 0.850 66 Q CB -0.160 28.593 28.738 0.025 0.000 0.901 66 Q HN 0.549 nan 8.270 nan 0.000 0.429 67 E N -0.227 119.987 120.200 0.024 0.000 2.072 67 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 67 E C 1.933 178.546 176.600 0.022 0.000 0.985 67 E CA 1.110 57.525 56.400 0.025 0.000 0.801 67 E CB -0.054 29.663 29.700 0.030 0.000 0.750 67 E HN 0.385 nan 8.360 nan 0.000 0.452 68 E N 1.070 121.283 120.200 0.021 0.000 2.110 68 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 68 E C 1.901 178.509 176.600 0.014 0.000 0.988 68 E CA 0.811 57.221 56.400 0.018 0.000 0.804 68 E CB -0.149 29.561 29.700 0.017 0.000 0.745 68 E HN 0.199 nan 8.360 nan 0.000 0.458 69 K N 0.970 121.377 120.400 0.012 0.000 2.057 69 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 69 K C 2.146 178.750 176.600 0.007 0.000 1.049 69 K CA 1.066 57.358 56.287 0.008 0.000 0.931 69 K CB 0.076 32.579 32.500 0.005 0.000 0.714 69 K HN -0.069 nan 8.250 nan 0.000 0.440 70 V N 1.640 121.560 119.914 0.010 0.000 2.358 70 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 70 V C 2.269 178.372 176.094 0.015 0.000 1.047 70 V CA 1.629 63.935 62.300 0.011 0.000 1.035 70 V CB -0.274 31.557 31.823 0.015 0.000 0.658 70 V HN 0.312 nan 8.190 nan 0.000 0.452 71 I N 0.262 120.843 120.570 0.018 0.000 2.142 71 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 71 I C 2.405 178.531 176.117 0.015 0.000 1.078 71 I CA 1.503 62.814 61.300 0.019 0.000 1.343 71 I CB -0.585 37.427 38.000 0.020 0.000 1.046 71 I HN 0.346 nan 8.210 nan 0.000 0.405 72 N N 0.660 119.367 118.700 0.012 0.000 2.104 72 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 72 N C 2.041 177.556 175.510 0.008 0.000 1.024 72 N CA 1.589 54.644 53.050 0.009 0.000 0.853 72 N CB -0.360 38.132 38.487 0.008 0.000 1.008 72 N HN 0.234 nan 8.380 nan 0.000 0.424 73 S N 1.004 116.708 115.700 0.007 0.000 2.356 73 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 73 S C 1.257 175.862 174.600 0.009 0.000 1.032 73 S CA 0.743 58.946 58.200 0.005 0.000 1.005 73 S CB -0.293 62.908 63.200 0.002 0.000 0.867 73 S HN 0.546 nan 8.310 nan 0.000 0.449 77 Q N 0.388 120.193 119.800 0.008 0.000 2.020 77 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 77 Q C 2.386 178.393 176.000 0.011 0.000 0.982 77 Q CA 1.810 57.619 55.803 0.009 0.000 0.838 77 Q CB -0.307 28.438 28.738 0.012 0.000 0.899 77 Q HN 0.792 nan 8.270 nan 0.000 0.423 78 A N 1.526 124.354 122.820 0.012 0.000 1.929 78 A HA -0.346 3.973 4.320 -0.000 0.000 0.221 78 A C 1.896 179.483 177.584 0.005 0.000 1.211 78 A CA 2.038 54.081 52.037 0.010 0.000 0.657 78 A CB -0.800 18.206 19.000 0.010 0.000 0.827 78 A HN 0.417 nan 8.150 nan 0.000 0.462 79 E N -0.352 119.851 120.200 0.004 0.000 2.065 79 E HA -0.236 4.114 4.350 -0.000 0.000 0.201 79 E C 2.367 178.968 176.600 0.003 0.000 1.016 79 E CA 1.982 58.383 56.400 0.002 0.000 0.818 79 E CB -0.228 29.473 29.700 0.002 0.000 0.749 79 E HN 0.853 nan 8.360 nan 0.000 0.453 80 S N 0.052 115.755 115.700 0.004 0.000 2.481 80 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 80 S C 1.761 176.364 174.600 0.005 0.000 0.996 80 S CA 0.493 58.695 58.200 0.004 0.000 0.942 80 S CB -0.093 63.110 63.200 0.004 0.000 0.768 80 S HN 0.169 nan 8.310 nan 0.000 0.520 81 L N 0.941 122.168 121.223 0.007 0.000 2.667 81 L HA 0.409 4.749 4.340 -0.000 0.000 0.232 81 L C 1.594 178.467 176.870 0.005 0.000 1.138 81 L CA 0.219 55.064 54.840 0.008 0.000 0.921 81 L CB -0.266 41.801 42.059 0.013 0.000 1.180 81 L HN 0.521 nan 8.230 nan 0.000 0.487 82 G N 0.707 109.508 108.800 0.002 0.000 2.143 82 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.248 82 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.248 82 G C 0.076 174.973 174.900 -0.005 0.000 0.991 82 G CA -0.087 45.012 45.100 -0.002 0.000 0.689 82 G HN 0.234 nan 8.290 nan 0.000 0.522 83 L N 0.242 121.462 121.223 -0.004 0.000 2.357 83 L HA 0.391 4.731 4.340 -0.000 0.000 0.273 83 L C 0.849 177.713 176.870 -0.011 0.000 1.080 83 L CA -1.085 53.749 54.840 -0.009 0.000 0.803 83 L CB 0.995 43.051 42.059 -0.005 0.000 1.174 83 L HN 0.152 nan 8.230 nan 0.000 0.443 84 N N 1.437 120.127 118.700 -0.017 0.000 2.427 84 N HA -0.020 4.720 4.740 -0.000 0.000 0.269 84 N C 0.919 176.421 175.510 -0.012 0.000 1.235 84 N CA 0.466 53.506 53.050 -0.016 0.000 0.934 84 N CB 1.628 40.102 38.487 -0.023 0.000 1.121 84 N HN 0.814 nan 8.380 nan 0.000 0.480 85 G N 3.539 112.335 108.800 -0.007 0.000 2.491 85 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 85 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 85 G C 1.205 176.104 174.900 -0.002 0.000 1.180 85 G CA 0.831 45.929 45.100 -0.002 0.000 0.774 85 G HN 0.674 nan 8.290 nan 0.000 0.562 86 E N 0.713 120.911 120.200 -0.004 0.000 2.153 86 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 86 E C 2.717 179.312 176.600 -0.008 0.000 0.988 86 E CA 1.381 57.778 56.400 -0.004 0.000 0.811 86 E CB -0.212 29.485 29.700 -0.006 0.000 0.746 86 E HN 0.504 nan 8.360 nan 0.000 0.466 87 S N -0.319 115.372 115.700 -0.015 0.000 2.474 87 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 87 S C 1.827 176.415 174.600 -0.020 0.000 0.997 87 S CA 0.548 58.733 58.200 -0.025 0.000 0.949 87 S CB -0.142 63.035 63.200 -0.039 0.000 0.766 87 S HN 0.223 nan 8.310 nan 0.000 0.517 88 I N 1.828 122.394 120.570 -0.007 0.000 2.716 88 I HA 0.080 4.249 4.170 -0.000 0.000 0.259 88 I C 2.429 178.558 176.117 0.020 0.000 1.172 88 I CA 0.840 62.145 61.300 0.009 0.000 1.478 88 I CB -0.854 37.154 38.000 0.013 0.000 1.104 88 I HN 0.432 nan 8.210 nan 0.000 0.439 89 K N 1.428 121.837 120.400 0.014 0.000 2.063 89 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 89 K C -0.550 176.065 176.600 0.025 0.000 1.048 89 K CA 1.549 57.848 56.287 0.019 0.000 0.928 89 K CB -0.743 31.765 32.500 0.014 0.000 0.713 89 K HN 0.145 nan 8.250 nan 0.000 0.442 90 P HA -0.169 nan 4.420 nan 0.000 0.215 90 P C 0.759 178.085 177.300 0.043 0.000 1.153 90 P CA 0.860 63.975 63.100 0.024 0.000 0.853 90 P CB 0.089 31.794 31.700 0.009 0.000 0.788 94 A N -0.189 122.670 122.820 0.066 0.000 1.902 94 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 94 A C 1.863 179.496 177.584 0.082 0.000 1.181 94 A CA 2.424 54.507 52.037 0.077 0.000 0.623 94 A CB -0.401 18.655 19.000 0.093 0.000 0.818 94 A HN 0.674 nan 8.150 nan 0.000 0.443 95 Q N -0.812 119.038 119.800 0.084 0.000 2.079 95 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 95 Q C 2.032 178.071 176.000 0.066 0.000 0.974 95 Q CA 1.351 57.202 55.803 0.080 0.000 0.840 95 Q CB -0.243 28.544 28.738 0.081 0.000 0.898 95 Q HN 0.736 nan 8.270 nan 0.000 0.430 96 I N 1.133 121.739 120.570 0.059 0.000 2.252 96 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 96 I C 1.776 177.925 176.117 0.053 0.000 1.102 96 I CA 0.737 62.067 61.300 0.050 0.000 1.385 96 I CB -0.251 37.776 38.000 0.045 0.000 1.064 96 I HN 0.198 nan 8.210 nan 0.000 0.414 97 N N 1.221 119.958 118.700 0.062 0.000 2.061 97 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 97 N C 1.890 177.443 175.510 0.072 0.000 1.030 97 N CA 1.847 54.941 53.050 0.073 0.000 0.856 97 N CB -0.585 37.945 38.487 0.071 0.000 1.023 97 N HN 0.393 nan 8.380 nan 0.000 0.424 98 A N 0.833 123.692 122.820 0.065 0.000 1.902 98 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 98 A C 2.384 179.999 177.584 0.052 0.000 1.181 98 A CA 2.133 54.205 52.037 0.058 0.000 0.623 98 A CB -0.963 18.073 19.000 0.059 0.000 0.818 98 A HN 0.344 nan 8.150 nan 0.000 0.443 99 A N -0.075 122.776 122.820 0.052 0.000 1.858 99 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 99 A C 2.121 179.717 177.584 0.019 0.000 1.190 99 A CA 1.869 53.934 52.037 0.047 0.000 0.617 99 A CB -0.505 18.525 19.000 0.049 0.000 0.827 99 A HN 0.546 nan 8.150 nan 0.000 0.443 100 K N -0.312 120.088 120.400 -0.001 0.000 2.063 100 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 100 K C 2.329 178.927 176.600 -0.004 0.000 1.048 100 K CA 1.148 57.379 56.287 -0.094 0.000 0.928 100 K CB -0.398 32.063 32.500 -0.065 0.000 0.713 100 K HN 0.452 nan 8.250 nan 0.000 0.442 101 A N 1.763 124.654 122.820 0.117 0.000 1.883 101 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 101 A C 2.159 179.788 177.584 0.075 0.000 1.186 101 A CA 1.468 53.598 52.037 0.154 0.000 0.624 101 A CB -0.670 18.380 19.000 0.082 0.000 0.822 101 A HN 0.192 nan 8.150 nan 0.000 0.444 102 I N -0.662 119.929 120.570 0.035 0.000 2.179 102 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 102 I C 2.869 179.035 176.117 0.080 0.000 1.088 102 I CA 1.794 63.110 61.300 0.026 0.000 1.357 102 I CB -0.482 37.569 38.000 0.085 0.000 1.051 102 I HN 0.469 nan 8.210 nan 0.000 0.409 103 Q N -0.394 119.439 119.800 0.055 0.000 2.084 103 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 103 Q C 2.257 178.253 176.000 -0.006 0.000 0.978 103 Q CA 1.693 57.513 55.803 0.028 0.000 0.844 103 Q CB -0.261 28.436 28.738 -0.069 0.000 0.898 103 Q HN 0.441 nan 8.270 nan 0.000 0.426 104 Y N 0.887 121.189 120.300 0.003 0.000 2.165 104 Y HA -0.209 4.340 4.550 -0.000 0.000 0.286 104 Y C 2.323 178.161 175.900 -0.104 0.000 1.155 104 Y CA 1.256 59.338 58.100 -0.030 0.000 1.164 104 Y CB -0.211 38.230 38.460 -0.030 0.000 0.978 104 Y HN 0.026 nan 8.280 nan 0.000 0.513 105 R N -1.579 118.922 120.500 0.002 0.000 2.081 105 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 105 R C 2.058 178.124 176.300 -0.389 0.000 1.131 105 R CA 1.708 57.683 56.100 -0.209 0.000 0.960 105 R CB -0.635 29.482 30.300 -0.306 0.000 0.856 105 R HN 0.332 nan 8.270 nan 0.000 0.436 106 Y N 0.538 120.578 120.300 -0.434 0.000 2.181 106 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 106 Y C 2.539 177.898 175.900 -0.902 0.000 1.146 106 Y CA 1.231 58.780 58.100 -0.917 0.000 1.164 106 Y CB -0.055 37.707 38.460 -1.162 0.000 0.982 106 Y HN -0.107 nan 8.280 nan 0.000 0.515 107 R N -0.020 120.352 120.500 -0.213 0.000 2.091 107 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 107 R C 2.419 178.747 176.300 0.047 0.000 1.136 107 R CA 1.218 57.355 56.100 0.062 0.000 0.959 107 R CB -1.294 29.102 30.300 0.159 0.000 0.856 107 R HN 0.390 nan 8.270 nan 0.000 0.437 108 A N 1.556 124.359 122.820 -0.028 0.000 1.865 108 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 108 A C 1.779 179.343 177.584 -0.033 0.000 1.191 108 A CA 1.978 54.001 52.037 -0.024 0.000 0.623 108 A CB -0.502 18.462 19.000 -0.060 0.000 0.826 108 A HN 0.193 nan 8.150 nan 0.000 0.444 109 D N -1.213 119.102 120.400 -0.141 0.000 2.117 109 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 109 D C 1.676 178.022 176.300 0.077 0.000 0.987 109 D CA 0.922 54.858 54.000 -0.107 0.000 0.829 109 D CB -0.307 40.338 40.800 -0.258 0.000 0.961 109 D HN 0.685 nan 8.370 nan 0.000 0.460 110 W N 0.953 122.307 121.300 0.091 0.000 2.519 110 W HA 0.092 4.752 4.660 -0.000 0.000 0.266 110 W C 2.060 178.625 176.519 0.075 0.000 1.253 110 W CA 0.015 57.419 57.345 0.098 0.000 1.274 110 W CB -0.893 28.645 29.460 0.131 0.000 1.114 110 W HN 0.074 nan 8.180 nan 0.000 0.596 111 L N 0.631 122.015 121.223 0.269 0.000 2.079 111 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 111 L C 2.502 179.447 176.870 0.125 0.000 1.081 111 L CA 2.147 57.086 54.840 0.165 0.000 0.752 111 L CB -0.867 41.258 42.059 0.109 0.000 0.896 111 L HN -0.039 nan 8.230 nan 0.000 0.433 112 S N -2.640 113.129 115.700 0.115 0.000 2.506 112 S HA 0.065 4.535 4.470 -0.000 0.000 0.219 112 S C 0.925 175.587 174.600 0.104 0.000 1.031 112 S CA -0.384 57.868 58.200 0.086 0.000 0.911 112 S CB 0.367 63.600 63.200 0.056 0.000 0.812 112 S HN 0.384 nan 8.310 nan 0.000 0.497 113 Q N 1.774 121.666 119.800 0.153 0.000 3.244 113 Q HA 0.335 4.675 4.340 -0.000 0.000 0.249 113 Q C -2.631 173.532 176.000 0.272 0.000 0.951 113 Q CA -1.498 54.406 55.803 0.169 0.000 0.740 113 Q CB 2.027 30.849 28.738 0.140 0.000 1.334 113 Q HN 0.294 nan 8.270 nan 0.000 0.448 114 P HA -0.005 nan 4.420 nan 0.000 0.253 114 P C -0.731 176.595 177.300 0.044 0.000 1.508 114 P CA 0.090 63.290 63.100 0.167 0.000 0.883 114 P CB 0.095 31.850 31.700 0.092 0.000 1.519 115 E N -0.239 120.037 120.200 0.126 0.000 2.103 115 E HA -0.179 4.171 4.350 -0.000 0.000 0.186 115 E C -1.789 174.853 176.600 0.069 0.000 1.392 115 E CA -0.215 56.247 56.400 0.103 0.000 0.691 115 E CB -1.212 28.570 29.700 0.137 0.000 1.068 115 E HN 0.453 nan 8.360 nan 0.000 0.328 116 P HA 0.079 nan 4.420 nan 0.000 0.274 116 P C 0.877 178.201 177.300 0.040 0.000 1.231 116 P CA 0.717 63.829 63.100 0.020 0.000 0.790 116 P CB 0.867 32.575 31.700 0.014 0.000 0.951 117 G N 0.106 108.908 108.800 0.004 0.000 2.200 117 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 117 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 117 G C -0.291 174.645 174.900 0.061 0.000 0.993 117 G CA 0.109 45.211 45.100 0.002 0.000 0.701 117 G HN 0.592 nan 8.290 nan 0.000 0.524 118 W N 1.262 122.525 121.300 -0.063 0.000 2.338 118 W HA 0.690 5.350 4.660 -0.000 0.000 0.307 118 W C -0.013 176.443 176.519 -0.106 0.000 1.167 118 W CA -0.856 56.452 57.345 -0.062 0.000 1.208 118 W CB 0.898 30.335 29.460 -0.039 0.000 1.228 118 W HN 0.100 nan 8.180 nan 0.000 0.499 119 Q N 7.720 126.929 119.800 -0.986 0.000 2.356 119 Q HA 0.330 4.670 4.340 -0.000 0.000 0.270 119 Q C -2.237 172.896 176.000 -1.446 0.000 1.058 119 Q CA -1.925 53.284 55.803 -0.990 0.000 0.802 119 Q CB 2.212 30.667 28.738 -0.471 0.000 1.303 119 Q HN 0.365 nan 8.270 nan 0.000 0.444 120 P HA 0.089 nan 4.420 nan 0.000 0.271 120 P C -0.477 176.611 177.300 -0.353 0.000 1.216 120 P CA -0.066 62.583 63.100 -0.752 0.000 0.776 120 P CB 1.050 32.566 31.700 -0.307 0.000 0.881 121 K N 3.066 123.358 120.400 -0.178 0.000 2.336 121 K HA 0.175 4.495 4.320 -0.000 0.000 0.262 121 K C -2.018 174.543 176.600 -0.066 0.000 0.992 121 K CA -1.223 55.010 56.287 -0.089 0.000 0.927 121 K CB -0.756 31.742 32.500 -0.003 0.000 0.956 121 K HN 0.377 nan 8.250 nan 0.000 0.495 122 P HA -0.082 nan 4.420 nan 0.000 0.264 122 P C 0.694 177.934 177.300 -0.100 0.000 1.193 122 P CA 0.138 63.199 63.100 -0.065 0.000 0.763 122 P CB 0.488 32.152 31.700 -0.061 0.000 0.810 123 L N 2.481 123.606 121.223 -0.164 0.000 2.013 123 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 123 L C 1.670 178.406 176.870 -0.224 0.000 1.073 123 L CA 2.285 56.938 54.840 -0.312 0.000 0.753 123 L CB -0.405 41.267 42.059 -0.645 0.000 0.890 123 L HN 0.427 nan 8.230 nan 0.000 0.432 124 D N -0.646 119.652 120.400 -0.170 0.000 2.144 124 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 124 D C 1.627 177.854 176.300 -0.121 0.000 0.984 124 D CA 1.327 55.248 54.000 -0.133 0.000 0.834 124 D CB 0.188 40.931 40.800 -0.096 0.000 0.955 124 D HN 0.341 nan 8.370 nan 0.000 0.465 125 D N -0.512 119.822 120.400 -0.109 0.000 2.117 125 D HA -0.118 4.521 4.640 -0.000 0.000 0.197 125 D C 2.244 178.451 176.300 -0.156 0.000 0.987 125 D CA 0.560 54.496 54.000 -0.106 0.000 0.829 125 D CB -0.372 40.383 40.800 -0.075 0.000 0.961 125 D HN 0.157 nan 8.370 nan 0.000 0.460 126 V N 0.809 120.632 119.914 -0.152 0.000 2.295 126 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 126 V C 2.431 178.364 176.094 -0.268 0.000 1.049 126 V CA 1.584 63.763 62.300 -0.201 0.000 1.024 126 V CB -0.342 31.440 31.823 -0.067 0.000 0.648 126 V HN 0.138 nan 8.190 nan 0.000 0.447 127 R N -0.218 120.169 120.500 -0.189 0.000 2.115 127 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 127 R C 2.371 178.578 176.300 -0.155 0.000 1.111 127 R CA 1.258 57.264 56.100 -0.158 0.000 0.976 127 R CB -0.451 29.768 30.300 -0.135 0.000 0.870 127 R HN 0.551 nan 8.270 nan 0.000 0.445 128 A N 1.432 124.158 122.820 -0.158 0.000 1.898 128 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 128 A C 1.777 179.261 177.584 -0.167 0.000 1.181 128 A CA 1.190 53.148 52.037 -0.132 0.000 0.620 128 A CB -0.386 18.550 19.000 -0.106 0.000 0.819 128 A HN 0.219 nan 8.150 nan 0.000 0.442 129 N N 0.195 118.734 118.700 -0.269 0.000 2.104 129 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 129 N C 1.672 176.978 175.510 -0.340 0.000 1.024 129 N CA 1.576 54.400 53.050 -0.377 0.000 0.853 129 N CB -0.397 37.633 38.487 -0.762 0.000 1.008 129 N HN 0.573 nan 8.380 nan 0.000 0.424 130 I N 0.403 120.770 120.570 -0.338 0.000 2.179 130 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 130 I C 2.409 178.484 176.117 -0.070 0.000 1.088 130 I CA 1.259 62.469 61.300 -0.149 0.000 1.357 130 I CB -0.541 37.401 38.000 -0.097 0.000 1.051 130 I HN 0.140 nan 8.210 nan 0.000 0.409 131 G N -0.034 108.718 108.800 -0.079 0.000 2.402 131 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 131 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 131 G C 1.518 176.399 174.900 -0.031 0.000 1.162 131 G CA 0.746 45.819 45.100 -0.044 0.000 0.777 131 G HN 0.420 nan 8.290 nan 0.000 0.539 132 E N -0.420 119.751 120.200 -0.048 0.000 2.058 132 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 132 E C 2.380 178.978 176.600 -0.003 0.000 0.997 132 E CA 0.676 57.060 56.400 -0.028 0.000 0.801 132 E CB -0.123 29.552 29.700 -0.042 0.000 0.746 132 E HN 0.229 nan 8.360 nan 0.000 0.450 133 L N 0.611 121.835 121.223 0.002 0.000 2.093 133 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 133 L C 2.538 179.431 176.870 0.037 0.000 1.085 133 L CA 1.563 56.424 54.840 0.036 0.000 0.755 133 L CB -1.320 40.782 42.059 0.073 0.000 0.904 133 L HN 0.191 nan 8.230 nan 0.000 0.435 134 S N -0.937 114.780 115.700 0.028 0.000 2.370 134 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 134 S C 1.972 176.593 174.600 0.034 0.000 1.033 134 S CA 2.117 60.338 58.200 0.034 0.000 1.011 134 S CB -0.065 63.150 63.200 0.024 0.000 0.852 134 S HN 0.538 nan 8.310 nan 0.000 0.457 135 T N 2.115 116.683 114.554 0.023 0.000 2.684 135 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 135 T C 1.827 176.546 174.700 0.032 0.000 1.036 135 T CA 1.415 63.529 62.100 0.023 0.000 1.148 135 T CB -0.294 68.582 68.868 0.013 0.000 0.863 135 T HN 0.473 nan 8.240 nan 0.000 0.436 136 K N 0.471 120.890 120.400 0.033 0.000 2.097 136 K HA 0.030 4.350 4.320 -0.000 0.000 0.206 136 K C 2.257 178.888 176.600 0.053 0.000 1.049 136 K CA 1.019 57.330 56.287 0.039 0.000 0.933 136 K CB -0.353 32.169 32.500 0.036 0.000 0.717 136 K HN 0.349 nan 8.250 nan 0.000 0.442 137 I N 1.190 121.795 120.570 0.059 0.000 2.179 137 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 137 I C 2.200 178.377 176.117 0.100 0.000 1.088 137 I CA 1.203 62.553 61.300 0.083 0.000 1.357 137 I CB -0.196 37.855 38.000 0.085 0.000 1.051 137 I HN 0.101 nan 8.210 nan 0.000 0.409 138 L N 0.093 121.363 121.223 0.078 0.000 2.093 138 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 138 L C 2.478 179.383 176.870 0.059 0.000 1.085 138 L CA 1.421 56.303 54.840 0.070 0.000 0.755 138 L CB -0.676 41.413 42.059 0.049 0.000 0.904 138 L HN 0.284 nan 8.230 nan 0.000 0.435 139 E N -0.235 119.995 120.200 0.051 0.000 2.077 139 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 139 E C 2.163 178.796 176.600 0.055 0.000 0.989 139 E CA 1.217 57.643 56.400 0.044 0.000 0.800 139 E CB -0.042 29.679 29.700 0.036 0.000 0.746 139 E HN 0.299 nan 8.360 nan 0.000 0.452 140 Q N 0.985 120.828 119.800 0.072 0.000 2.079 140 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 140 Q C 1.936 178.005 176.000 0.115 0.000 0.974 140 Q CA 1.283 57.139 55.803 0.089 0.000 0.840 140 Q CB -0.176 28.620 28.738 0.097 0.000 0.898 140 Q HN 0.305 nan 8.270 nan 0.000 0.430 141 I N 0.026 120.680 120.570 0.139 0.000 2.208 141 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 141 I C 2.160 178.311 176.117 0.057 0.000 1.097 141 I CA 1.068 62.450 61.300 0.137 0.000 1.363 141 I CB -0.504 37.578 38.000 0.138 0.000 1.051 141 I HN 0.283 nan 8.210 nan 0.000 0.413 142 A N 0.181 123.027 122.820 0.044 0.000 1.858 142 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 142 A C 2.338 179.936 177.584 0.024 0.000 1.190 142 A CA 1.835 53.884 52.037 0.021 0.000 0.617 142 A CB -0.748 18.264 19.000 0.020 0.000 0.827 142 A HN 0.436 nan 8.150 nan 0.000 0.443 143 E N 0.094 120.315 120.200 0.035 0.000 2.048 143 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 143 E C 1.963 178.585 176.600 0.037 0.000 1.021 143 E CA 1.997 58.418 56.400 0.034 0.000 0.825 143 E CB -0.299 29.425 29.700 0.041 0.000 0.756 143 E HN 0.742 nan 8.360 nan 0.000 0.454 144 E N -0.096 120.137 120.200 0.055 0.000 2.085 144 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 144 E C 2.218 178.836 176.600 0.031 0.000 0.994 144 E CA 0.728 57.164 56.400 0.061 0.000 0.801 144 E CB -0.115 29.652 29.700 0.112 0.000 0.743 144 E HN 0.168 nan 8.360 nan 0.000 0.453 145 L N 1.427 122.656 121.223 0.009 0.000 2.083 145 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 145 L C 2.008 178.871 176.870 -0.011 0.000 1.083 145 L CA 1.735 56.563 54.840 -0.021 0.000 0.752 145 L CB -0.477 41.557 42.059 -0.042 0.000 0.899 145 L HN -0.003 nan 8.230 nan 0.000 0.433 146 K N -1.735 118.665 120.400 -0.001 0.000 2.031 146 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 146 K C 1.809 178.412 176.600 0.005 0.000 1.049 146 K CA 1.740 58.027 56.287 0.001 0.000 0.939 146 K CB -0.217 32.286 32.500 0.005 0.000 0.717 146 K HN 0.222 nan 8.250 nan 0.000 0.438 147 T N -0.080 114.481 114.554 0.012 0.000 3.037 147 T HA 0.106 4.456 4.350 -0.000 0.000 0.252 147 T C 0.543 175.253 174.700 0.017 0.000 1.073 147 T CA 0.136 62.245 62.100 0.015 0.000 1.091 147 T CB 0.149 69.028 68.868 0.020 0.000 0.935 147 T HN 0.156 nan 8.240 nan 0.000 0.488 148 c N 2.189 120.801 118.600 0.020 0.000 2.562 148 c HA 0.592 5.162 4.570 -0.000 0.000 0.332 148 c C 0.330 174.431 174.090 0.017 0.000 1.201 148 c CA -1.698 54.645 56.329 0.024 0.000 1.803 148 c CB 1.562 44.097 42.510 0.042 0.000 2.328 148 c HN 0.184 nan 8.230 nan 0.000 0.500 149 K N 1.827 122.239 120.400 0.019 0.000 2.258 149 K HA 0.181 4.500 4.320 -0.000 0.000 0.264 149 K C -1.783 174.831 176.600 0.025 0.000 1.007 149 K CA -1.273 55.024 56.287 0.016 0.000 0.941 149 K CB 0.230 32.740 32.500 0.017 0.000 0.966 149 K HN 0.363 nan 8.250 nan 0.000 0.480 150 P HA -0.004 nan 4.420 nan 0.000 0.242 150 P C 0.455 177.789 177.300 0.057 0.000 1.197 150 P CA 0.546 63.662 63.100 0.026 0.000 0.765 150 P CB 0.275 31.972 31.700 -0.005 0.000 0.936 151 A N -0.693 122.154 122.820 0.046 0.000 1.975 151 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 151 A C 1.243 178.857 177.584 0.049 0.000 1.170 151 A CA 0.632 52.698 52.037 0.048 0.000 0.656 151 A CB -0.454 18.565 19.000 0.032 0.000 0.821 151 A HN 0.165 nan 8.150 nan 0.000 0.449 155 D N 0.836 121.423 120.400 0.311 0.000 2.440 155 D HA 0.302 4.941 4.640 -0.000 0.000 0.258 155 D C 1.178 177.234 176.300 -0.406 0.000 1.092 155 D CA -0.831 53.249 54.000 0.133 0.000 1.016 155 D CB 2.151 43.003 40.800 0.086 0.000 1.141 155 D HN 0.371 nan 8.370 nan 0.000 0.552 156 K N -0.104 119.746 120.400 -0.917 0.000 2.113 156 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 156 K C 1.902 178.197 176.600 -0.508 0.000 1.047 156 K CA 1.822 57.334 56.287 -1.291 0.000 0.928 156 K CB -0.362 31.704 32.500 -0.723 0.000 0.716 156 K HN 0.495 nan 8.250 nan 0.000 0.446 157 A N -0.427 122.255 122.820 -0.231 0.000 1.970 157 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 157 A C 1.862 179.441 177.584 -0.008 0.000 1.170 157 A CA 1.500 53.484 52.037 -0.088 0.000 0.645 157 A CB -0.690 18.286 19.000 -0.041 0.000 0.816 157 A HN 0.521 nan 8.150 nan 0.000 0.447 158 H N -1.330 117.715 119.070 -0.042 0.000 2.353 158 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 158 H C 1.585 176.939 175.328 0.044 0.000 1.090 158 H CA 2.068 58.129 56.048 0.021 0.000 1.327 158 H CB -0.326 29.484 29.762 0.080 0.000 1.383 158 H HN 0.398 nan 8.280 nan 0.000 0.508 159 F N 0.302 120.121 119.950 -0.218 0.000 2.075 159 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 159 F C 2.440 178.113 175.800 -0.211 0.000 1.113 159 F CA 1.021 58.882 58.000 -0.231 0.000 1.218 159 F CB -0.551 38.343 39.000 -0.176 0.000 0.984 159 F HN 0.209 nan 8.300 nan 0.000 0.472 160 I N 0.259 120.826 120.570 -0.005 0.000 2.118 160 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 160 I C 1.914 177.977 176.117 -0.089 0.000 1.070 160 I CA 1.574 62.846 61.300 -0.047 0.000 1.327 160 I CB -1.390 36.578 38.000 -0.053 0.000 1.034 160 I HN 0.195 nan 8.210 nan 0.000 0.405 161 N N 0.216 118.849 118.700 -0.113 0.000 2.381 161 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 161 N C 1.665 177.071 175.510 -0.173 0.000 1.025 161 N CA 1.239 54.218 53.050 -0.118 0.000 0.888 161 N CB -0.233 38.202 38.487 -0.087 0.000 0.965 161 N HN 0.423 nan 8.380 nan 0.000 0.438 162 T N 0.037 114.426 114.554 -0.275 0.000 3.042 162 T HA 0.297 4.647 4.350 -0.000 0.000 0.245 162 T C 0.960 175.514 174.700 -0.244 0.000 1.029 162 T CA 0.017 61.923 62.100 -0.323 0.000 1.120 162 T CB 0.633 69.159 68.868 -0.570 0.000 0.917 162 T HN 0.028 nan 8.240 nan 0.000 0.467 163 I N 4.021 124.452 120.570 -0.232 0.000 2.276 163 I HA 0.287 4.456 4.170 -0.000 0.000 0.290 163 I C -0.235 175.823 176.117 -0.097 0.000 1.109 163 I CA -0.414 60.786 61.300 -0.166 0.000 1.229 163 I CB 0.001 37.901 38.000 -0.166 0.000 1.452 163 I HN 0.051 nan 8.210 nan 0.000 0.497 164 R N 5.210 125.660 120.500 -0.083 0.000 2.476 164 R HA 0.693 5.033 4.340 -0.000 0.000 0.305 164 R C -1.062 175.218 176.300 -0.033 0.000 0.965 164 R CA -0.972 55.097 56.100 -0.053 0.000 0.867 164 R CB 1.964 32.233 30.300 -0.051 0.000 1.176 164 R HN 0.288 nan 8.270 nan 0.000 0.447 165 Q N 1.447 121.238 119.800 -0.016 0.000 2.416 165 Q HA 0.186 4.525 4.340 -0.000 0.000 0.281 165 Q C -1.098 174.922 176.000 0.035 0.000 1.067 165 Q CA -1.101 54.712 55.803 0.018 0.000 0.809 165 Q CB 2.242 30.994 28.738 0.024 0.000 1.418 165 Q HN 0.626 nan 8.270 nan 0.000 0.411 166 H N 2.368 121.416 119.070 -0.036 0.000 3.064 166 H HA -0.027 4.528 4.556 -0.000 0.000 0.329 166 H C 0.211 175.448 175.328 -0.150 0.000 1.020 166 H CA 1.670 57.664 56.048 -0.090 0.000 1.402 166 H CB 0.307 30.029 29.762 -0.067 0.000 1.379 166 H HN 0.552 nan 8.280 nan 0.000 0.594 167 N N 1.507 119.798 118.700 -0.682 0.000 2.850 167 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 167 N C -1.057 174.296 175.510 -0.261 0.000 1.060 167 N CA 0.827 53.528 53.050 -0.582 0.000 0.825 167 N CB -1.144 36.862 38.487 -0.801 0.000 1.132 167 N HN 0.533 nan 8.380 nan 0.000 0.564 168 L N 1.401 122.526 121.223 -0.163 0.000 2.333 168 L HA 0.461 4.801 4.340 -0.000 0.000 0.280 168 L C 0.643 177.471 176.870 -0.069 0.000 1.004 168 L CA -0.225 54.567 54.840 -0.080 0.000 0.820 168 L CB 1.564 43.599 42.059 -0.040 0.000 1.247 168 L HN 0.237 nan 8.230 nan 0.000 0.416 169 T N -0.129 114.396 114.554 -0.049 0.000 2.912 169 T HA 0.269 4.619 4.350 -0.000 0.000 0.280 169 T C 1.083 175.773 174.700 -0.017 0.000 0.989 169 T CA -0.483 61.593 62.100 -0.041 0.000 0.995 169 T CB 1.637 70.481 68.868 -0.040 0.000 1.077 169 T HN 0.550 nan 8.240 nan 0.000 0.531 170 S N 0.497 116.187 115.700 -0.016 0.000 2.368 170 S HA -0.039 4.430 4.470 -0.000 0.000 0.225 170 S C 2.501 177.108 174.600 0.012 0.000 1.030 170 S CA 1.090 59.287 58.200 -0.004 0.000 0.999 170 S CB -1.033 62.159 63.200 -0.013 0.000 0.844 170 S HN 0.892 nan 8.310 nan 0.000 0.459 171 A N 2.108 124.933 122.820 0.008 0.000 1.948 171 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 171 A C 1.792 179.397 177.584 0.035 0.000 1.177 171 A CA 1.849 53.898 52.037 0.020 0.000 0.636 171 A CB -0.667 18.339 19.000 0.009 0.000 0.815 171 A HN 0.398 nan 8.150 nan 0.000 0.449 172 D N -0.347 120.071 120.400 0.030 0.000 2.117 172 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 172 D C 2.079 178.422 176.300 0.072 0.000 0.982 172 D CA 1.570 55.596 54.000 0.044 0.000 0.828 172 D CB -0.365 40.452 40.800 0.029 0.000 0.967 172 D HN 0.275 nan 8.370 nan 0.000 0.464 173 V N 1.296 121.253 119.914 0.071 0.000 2.453 173 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 173 V C 2.207 178.405 176.094 0.173 0.000 1.048 173 V CA 1.398 63.769 62.300 0.119 0.000 1.049 173 V CB -0.492 31.383 31.823 0.086 0.000 0.672 173 V HN 0.146 nan 8.190 nan 0.000 0.457 174 E N 0.778 121.051 120.200 0.122 0.000 2.153 174 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 174 E C 2.302 179.001 176.600 0.164 0.000 0.988 174 E CA 1.273 57.758 56.400 0.142 0.000 0.811 174 E CB -0.348 29.402 29.700 0.084 0.000 0.746 174 E HN 0.604 nan 8.360 nan 0.000 0.466 175 A N 0.964 123.856 122.820 0.121 0.000 1.972 175 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 175 A C 2.132 179.794 177.584 0.129 0.000 1.169 175 A CA 0.954 53.054 52.037 0.105 0.000 0.635 175 A CB -0.428 18.619 19.000 0.078 0.000 0.810 175 A HN 0.146 nan 8.150 nan 0.000 0.446 176 I N -2.097 118.578 120.570 0.175 0.000 2.286 176 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 176 I C 2.297 178.567 176.117 0.255 0.000 1.104 176 I CA 1.183 62.616 61.300 0.221 0.000 1.397 176 I CB -0.274 37.880 38.000 0.258 0.000 1.072 176 I HN 0.436 nan 8.210 nan 0.000 0.417 177 F N 1.992 121.972 119.950 0.049 0.000 2.134 177 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 177 F C 2.825 178.585 175.800 -0.067 0.000 1.097 177 F CA 1.770 59.602 58.000 -0.279 0.000 1.264 177 F CB -0.443 38.315 39.000 -0.404 0.000 1.001 177 F HN 0.106 nan 8.300 nan 0.000 0.479 178 S N -1.003 114.678 115.700 -0.032 0.000 2.402 178 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 178 S C 2.004 176.523 174.600 -0.135 0.000 1.021 178 S CA 1.375 59.490 58.200 -0.143 0.000 0.974 178 S CB -1.495 61.708 63.200 0.005 0.000 0.800 178 S HN 0.573 nan 8.310 nan 0.000 0.484 179 T N -0.701 113.837 114.554 -0.026 0.000 2.942 179 T HA 0.031 4.381 4.350 -0.000 0.000 0.265 179 T C 1.490 176.186 174.700 -0.006 0.000 1.062 179 T CA 0.781 62.877 62.100 -0.007 0.000 1.139 179 T CB -0.927 67.969 68.868 0.047 0.000 0.883 179 T HN 0.400 nan 8.240 nan 0.000 0.468 180 F N 3.452 123.321 119.950 -0.134 0.000 2.120 180 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 180 F C 1.790 177.473 175.800 -0.195 0.000 1.095 180 F CA 1.407 59.339 58.000 -0.113 0.000 1.249 180 F CB -0.675 38.282 39.000 -0.071 0.000 0.995 180 F HN 0.054 nan 8.300 nan 0.000 0.480 181 N N 0.202 118.603 118.700 -0.499 0.000 2.512 181 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 181 N C 1.425 176.727 175.510 -0.347 0.000 1.073 181 N CA 0.576 53.294 53.050 -0.554 0.000 0.911 181 N CB -0.230 37.947 38.487 -0.517 0.000 0.964 181 N HN 0.503 nan 8.380 nan 0.000 0.447 182 Q N 0.084 119.736 119.800 -0.247 0.000 2.424 182 Q HA 0.125 4.465 4.340 -0.000 0.000 0.204 182 Q C 0.174 176.086 176.000 -0.148 0.000 0.933 182 Q CA 0.056 55.764 55.803 -0.158 0.000 0.929 182 Q CB 0.294 28.973 28.738 -0.098 0.000 1.037 182 Q HN 0.094 nan 8.270 nan 0.000 0.511 183 V N 3.030 122.829 119.914 -0.191 0.000 2.521 183 V HA 0.062 4.182 4.120 -0.000 0.000 0.286 183 V C 0.412 176.415 176.094 -0.151 0.000 1.034 183 V CA 0.266 62.477 62.300 -0.147 0.000 1.045 183 V CB 0.515 32.251 31.823 -0.144 0.000 0.974 183 V HN 0.025 nan 8.190 nan 0.000 0.480 184 K N 4.491 124.833 120.400 -0.097 0.000 2.395 184 K HA 0.618 4.938 4.320 -0.000 0.000 0.247 184 K C -0.676 175.890 176.600 -0.057 0.000 0.973 184 K CA -0.931 55.306 56.287 -0.082 0.000 0.828 184 K CB 2.403 34.863 32.500 -0.067 0.000 1.272 184 K HN 0.382 nan 8.250 nan 0.000 0.439 185 L N 1.483 122.677 121.223 -0.049 0.000 2.473 185 L HA 0.251 4.591 4.340 -0.000 0.000 0.268 185 L C 0.671 177.525 176.870 -0.026 0.000 1.215 185 L CA 0.503 55.324 54.840 -0.032 0.000 0.823 185 L CB 0.167 42.209 42.059 -0.027 0.000 1.099 185 L HN 0.493 nan 8.230 nan 0.000 0.483 186 K N 0.000 120.389 120.400 -0.019 0.000 2.780 186 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 186 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 186 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543