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 2fco_1_B DATA FIRST_RESID 29 DATA SEQUENCE RGMTLEDDLN ATNEYYRERG IAVIHKKPTP VQXXXXXXXX XXXXXXXXXX DATA SEQUENCE FRQASTTDYN GVYRGKYIDF EAKETKNKTA FPLKNFHAHQ IRHMEQVVAH DATA SEQUENCE GGICFAILRF SLLNETYLLD ASHLIAWWNK QEAGGRKSIP KQEIERHGHS DATA SEQUENCE IPLGYQPRID YISVVDNVYF TR 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 29 R HA 0.000 nan 4.340 nan 0.000 0.208 29 R C 0.000 176.302 176.300 0.003 0.000 0.893 29 R CA 0.000 56.104 56.100 0.007 0.000 0.921 29 R CB 0.000 30.305 30.300 0.008 0.000 0.687 30 G N 0.542 109.343 108.800 0.001 0.000 2.195 30 G HA2 -0.139 3.821 3.960 0.000 0.000 0.256 30 G HA3 -0.139 3.821 3.960 0.000 0.000 0.256 30 G C 0.645 175.545 174.900 -0.000 0.000 0.817 30 G CA 1.058 46.156 45.100 -0.003 0.000 1.235 30 G HN 1.010 nan 8.290 nan 0.000 0.358 31 M N 0.590 120.194 119.600 0.006 0.000 2.691 31 M HA 0.091 4.571 4.480 0.000 0.000 0.261 31 M C 2.043 178.351 176.300 0.014 0.000 1.227 31 M CA 1.058 56.364 55.300 0.009 0.000 1.197 31 M CB -0.190 32.416 32.600 0.010 0.000 1.294 31 M HN 0.586 nan 8.290 nan 0.000 0.508 32 T N -0.057 114.507 114.554 0.016 0.000 2.795 32 T HA 0.094 4.444 4.350 0.000 0.000 0.314 32 T C 0.942 175.661 174.700 0.032 0.000 1.069 32 T CA -0.491 61.623 62.100 0.024 0.000 1.071 32 T CB 1.165 70.047 68.868 0.024 0.000 0.988 32 T HN 0.153 nan 8.240 nan 0.000 0.543 33 L N 0.577 121.826 121.223 0.042 0.000 2.083 33 L HA 0.047 4.387 4.340 0.000 0.000 0.209 33 L C 2.654 179.565 176.870 0.069 0.000 1.083 33 L CA 2.020 56.889 54.840 0.049 0.000 0.752 33 L CB -1.180 40.915 42.059 0.060 0.000 0.899 33 L HN 0.987 nan 8.230 nan 0.000 0.433 34 E N -0.811 119.442 120.200 0.090 0.000 2.077 34 E HA -0.241 4.109 4.350 0.000 0.000 0.193 34 E C 1.654 178.319 176.600 0.109 0.000 0.989 34 E CA 1.494 57.976 56.400 0.137 0.000 0.800 34 E CB -0.017 29.749 29.700 0.110 0.000 0.746 34 E HN 0.562 nan 8.360 nan 0.000 0.452 35 D N 0.735 121.173 120.400 0.062 0.000 2.117 35 D HA -0.154 4.486 4.640 0.000 0.000 0.197 35 D C 1.559 177.877 176.300 0.030 0.000 0.987 35 D CA 1.051 55.076 54.000 0.041 0.000 0.829 35 D CB -0.339 40.473 40.800 0.021 0.000 0.961 35 D HN 0.228 nan 8.370 nan 0.000 0.460 36 D N 0.412 120.825 120.400 0.021 0.000 2.144 36 D HA -0.078 4.562 4.640 0.000 0.000 0.199 36 D C 2.333 178.639 176.300 0.010 0.000 0.984 36 D CA 0.347 54.344 54.000 -0.005 0.000 0.834 36 D CB -0.252 40.542 40.800 -0.010 0.000 0.955 36 D HN 0.231 nan 8.370 nan 0.000 0.465 37 L N 0.355 121.612 121.223 0.057 0.000 2.156 37 L HA -0.089 4.251 4.340 0.000 0.000 0.208 37 L C 1.995 178.951 176.870 0.144 0.000 1.095 37 L CA 0.758 55.657 54.840 0.098 0.000 0.770 37 L CB -0.305 41.788 42.059 0.057 0.000 0.914 37 L HN 0.029 nan 8.230 nan 0.000 0.439 38 N N -0.129 118.652 118.700 0.135 0.000 2.084 38 N HA -0.175 4.565 4.740 0.000 0.000 0.190 38 N C 1.947 177.493 175.510 0.059 0.000 1.030 38 N CA 1.096 54.218 53.050 0.121 0.000 0.849 38 N CB -0.121 38.422 38.487 0.093 0.000 1.012 38 N HN 0.300 nan 8.380 nan 0.000 0.423 39 A N 0.402 123.228 122.820 0.011 0.000 1.933 39 A HA -0.119 4.201 4.320 0.000 0.000 0.218 39 A C 2.280 179.819 177.584 -0.076 0.000 1.175 39 A CA 1.638 53.650 52.037 -0.041 0.000 0.628 39 A CB -0.884 18.062 19.000 -0.090 0.000 0.814 39 A HN 0.215 nan 8.150 nan 0.000 0.444 40 T N 0.738 115.232 114.554 -0.100 0.000 2.737 40 T HA -0.117 4.233 4.350 0.000 0.000 0.265 40 T C 1.833 176.392 174.700 -0.235 0.000 1.038 40 T CA 1.486 63.438 62.100 -0.247 0.000 1.144 40 T CB -0.385 68.371 68.868 -0.187 0.000 0.866 40 T HN 0.493 nan 8.240 nan 0.000 0.434 41 N N 1.007 119.726 118.700 0.032 0.000 2.188 41 N HA -0.076 4.664 4.740 0.000 0.000 0.184 41 N C 1.849 177.398 175.510 0.065 0.000 1.018 41 N CA 0.845 53.985 53.050 0.150 0.000 0.858 41 N CB -0.310 38.313 38.487 0.226 0.000 0.989 41 N HN 0.579 nan 8.380 nan 0.000 0.426 42 E N -0.186 120.035 120.200 0.036 0.000 2.077 42 E HA -0.217 4.133 4.350 0.000 0.000 0.193 42 E C 1.842 178.460 176.600 0.030 0.000 0.989 42 E CA 0.739 57.155 56.400 0.027 0.000 0.800 42 E CB -0.136 29.584 29.700 0.033 0.000 0.746 42 E HN 0.411 nan 8.360 nan 0.000 0.452 43 Y N 0.160 120.390 120.300 -0.117 0.000 2.145 43 Y HA -0.291 4.259 4.550 0.000 0.000 0.286 43 Y C 1.802 177.683 175.900 -0.033 0.000 1.145 43 Y CA 2.075 60.099 58.100 -0.128 0.000 1.148 43 Y CB -0.616 37.690 38.460 -0.257 0.000 0.981 43 Y HN 0.147 nan 8.280 nan 0.000 0.507 44 Y N 0.019 120.291 120.300 -0.046 0.000 2.207 44 Y HA -0.282 4.268 4.550 0.000 0.000 0.287 44 Y C 2.678 178.481 175.900 -0.162 0.000 1.156 44 Y CA 1.171 59.180 58.100 -0.151 0.000 1.182 44 Y CB -0.189 38.232 38.460 -0.064 0.000 0.979 44 Y HN 0.078 nan 8.280 nan 0.000 0.521 45 R N 0.275 120.806 120.500 0.051 0.000 2.062 45 R HA -0.144 4.196 4.340 0.000 0.000 0.231 45 R C 2.030 178.309 176.300 -0.035 0.000 1.136 45 R CA 1.564 57.666 56.100 0.003 0.000 0.948 45 R CB -0.377 29.912 30.300 -0.017 0.000 0.845 45 R HN 0.449 nan 8.270 nan 0.000 0.430 46 E N 0.218 120.380 120.200 -0.064 0.000 2.153 46 E HA -0.137 4.213 4.350 0.000 0.000 0.194 46 E C 1.576 178.101 176.600 -0.124 0.000 0.988 46 E CA 0.770 57.125 56.400 -0.074 0.000 0.811 46 E CB 0.136 29.802 29.700 -0.056 0.000 0.746 46 E HN 0.129 nan 8.360 nan 0.000 0.466 47 R N -0.396 119.959 120.500 -0.242 0.000 2.334 47 R HA 0.109 4.449 4.340 0.000 0.000 0.220 47 R C 0.945 177.159 176.300 -0.144 0.000 0.917 47 R CA 0.535 56.481 56.100 -0.256 0.000 1.073 47 R CB 0.097 30.073 30.300 -0.541 0.000 1.056 47 R HN 0.240 nan 8.270 nan 0.000 0.506 48 G N 1.541 110.286 108.800 -0.090 0.000 2.221 48 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 48 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 48 G C 0.685 175.569 174.900 -0.028 0.000 1.041 48 G CA 0.459 45.534 45.100 -0.042 0.000 0.807 48 G HN 0.406 nan 8.290 nan 0.000 0.502 49 I N -0.447 120.108 120.570 -0.025 0.000 2.810 49 I HA 0.511 4.681 4.170 0.000 0.000 0.262 49 I C 1.384 177.526 176.117 0.043 0.000 1.131 49 I CA 1.181 62.478 61.300 -0.005 0.000 1.453 49 I CB 0.212 38.190 38.000 -0.036 0.000 1.161 49 I HN 0.574 nan 8.210 nan 0.000 0.444 50 A N -0.011 122.821 122.820 0.021 0.000 2.608 50 A HA 0.655 4.975 4.320 0.000 0.000 0.292 50 A C -1.405 176.228 177.584 0.081 0.000 1.066 50 A CA -0.347 51.737 52.037 0.078 0.000 0.676 50 A CB 1.437 20.389 19.000 -0.080 0.000 1.277 50 A HN -0.187 nan 8.150 nan 0.000 0.413 51 V N 2.126 122.104 119.914 0.107 0.000 2.266 51 V HA 0.439 4.559 4.120 0.000 0.000 0.271 51 V C -0.609 175.550 176.094 0.108 0.000 1.032 51 V CA 0.131 62.485 62.300 0.090 0.000 0.806 51 V CB -0.027 31.876 31.823 0.134 0.000 1.052 51 V HN 0.607 nan 8.190 nan 0.000 0.449 52 I N 3.516 124.109 120.570 0.038 0.000 2.509 52 I HA 0.610 4.780 4.170 0.000 0.000 0.293 52 I C -0.576 175.499 176.117 -0.070 0.000 1.020 52 I CA -0.494 60.871 61.300 0.109 0.000 1.088 52 I CB 2.232 40.409 38.000 0.296 0.000 1.267 52 I HN 0.551 nan 8.210 nan 0.000 0.430 53 H N 3.192 122.337 119.070 0.126 0.000 2.821 53 H HA 0.393 4.949 4.556 0.000 0.000 0.373 53 H C -0.931 174.394 175.328 -0.004 0.000 1.165 53 H CA -0.952 55.147 56.048 0.085 0.000 1.154 53 H CB 2.053 31.834 29.762 0.033 0.000 1.765 53 H HN 0.350 nan 8.280 nan 0.000 0.549 54 K N 2.037 122.467 120.400 0.051 0.000 2.258 54 K HA 0.226 4.547 4.320 0.000 0.000 0.284 54 K C -0.612 175.861 176.600 -0.211 0.000 1.051 54 K CA -0.614 55.456 56.287 -0.361 0.000 0.923 54 K CB 0.521 32.754 32.500 -0.444 0.000 1.046 54 K HN 0.476 nan 8.250 nan 0.000 0.474 55 K N 4.365 124.605 120.400 -0.266 0.000 2.382 55 K HA 0.102 4.422 4.320 0.000 0.000 0.275 55 K C -2.241 174.272 176.600 -0.145 0.000 1.009 55 K CA -1.410 54.778 56.287 -0.165 0.000 0.970 55 K CB 0.258 32.660 32.500 -0.163 0.000 0.934 55 K HN 0.468 nan 8.250 nan 0.000 0.479 56 P HA -0.007 nan 4.420 nan 0.000 0.269 56 P C -0.801 176.460 177.300 -0.065 0.000 1.209 56 P CA -0.021 63.038 63.100 -0.068 0.000 0.776 56 P CB 0.452 32.124 31.700 -0.047 0.000 0.876 57 T N 4.153 118.681 114.554 -0.044 0.000 2.888 57 T HA 0.191 4.541 4.350 0.000 0.000 0.301 57 T C -2.033 172.681 174.700 0.025 0.000 1.001 57 T CA -0.668 61.417 62.100 -0.025 0.000 1.147 57 T CB -0.535 68.318 68.868 -0.025 0.000 0.931 57 T HN 0.288 nan 8.240 nan 0.000 0.541 58 P HA 0.309 nan 4.420 nan 0.000 0.265 58 P C 0.382 177.727 177.300 0.074 0.000 1.222 58 P CA 0.044 63.159 63.100 0.025 0.000 0.767 58 P CB 0.342 32.043 31.700 0.002 0.000 0.801 59 V N 1.382 121.322 119.914 0.043 0.000 2.840 59 V HA 0.432 4.552 4.120 0.000 0.000 0.234 59 V C 0.878 176.959 176.094 -0.022 0.000 1.159 59 V CA 2.008 64.320 62.300 0.020 0.000 1.194 59 V CB -0.865 30.962 31.823 0.006 0.000 0.971 59 V HN 0.527 nan 8.190 nan 0.000 0.494 80 R N 1.812 122.392 120.500 0.134 0.000 2.532 80 R HA 0.512 4.852 4.340 0.000 0.000 0.272 80 R C -0.368 175.953 176.300 0.035 0.000 1.032 80 R CA -0.576 55.556 56.100 0.053 0.000 1.089 80 R CB 1.403 31.712 30.300 0.015 0.000 1.098 80 R HN 0.795 nan 8.270 nan 0.000 0.526 81 Q N 1.969 121.764 119.800 -0.008 0.000 2.279 81 Q HA 0.324 4.664 4.340 0.000 0.000 0.256 81 Q C -0.979 175.005 176.000 -0.027 0.000 0.937 81 Q CA -0.477 55.298 55.803 -0.046 0.000 0.933 81 Q CB 1.437 30.100 28.738 -0.124 0.000 1.189 81 Q HN 0.712 nan 8.270 nan 0.000 0.417 82 A N 2.730 125.555 122.820 0.009 0.000 2.425 82 A HA 0.151 4.471 4.320 0.000 0.000 0.242 82 A C 0.716 178.335 177.584 0.058 0.000 1.077 82 A CA 0.298 52.340 52.037 0.009 0.000 0.781 82 A CB 0.318 19.314 19.000 -0.006 0.000 1.020 82 A HN 0.948 nan 8.150 nan 0.000 0.494 83 S N -0.159 115.512 115.700 -0.048 0.000 2.540 83 S HA 0.277 4.747 4.470 0.000 0.000 0.218 83 S C 0.592 175.132 174.600 -0.100 0.000 0.977 83 S CA 0.479 58.630 58.200 -0.081 0.000 0.918 83 S CB -0.618 62.467 63.200 -0.191 0.000 0.806 83 S HN 1.389 nan 8.310 nan 0.000 0.496 84 T N -0.665 113.773 114.554 -0.192 0.000 2.804 84 T HA 0.628 4.978 4.350 0.000 0.000 0.290 84 T C -0.049 174.480 174.700 -0.285 0.000 1.099 84 T CA -0.316 61.487 62.100 -0.495 0.000 1.011 84 T CB 1.035 69.439 68.868 -0.774 0.000 1.291 84 T HN 0.236 nan 8.240 nan 0.000 0.523 85 T N -0.466 113.927 114.554 -0.268 0.000 2.766 85 T HA 0.295 4.646 4.350 0.000 0.000 0.295 85 T C 0.226 174.833 174.700 -0.155 0.000 1.024 85 T CA -0.388 61.660 62.100 -0.087 0.000 1.018 85 T CB 0.147 69.035 68.868 0.034 0.000 1.002 85 T HN 0.551 nan 8.240 nan 0.000 0.532 86 D N -0.602 119.706 120.400 -0.154 0.000 2.289 86 D HA 0.108 4.748 4.640 0.000 0.000 0.207 86 D C -0.336 175.627 176.300 -0.562 0.000 0.966 86 D CA 1.051 54.845 54.000 -0.344 0.000 0.868 86 D CB -0.078 40.467 40.800 -0.426 0.000 0.943 86 D HN 0.595 nan 8.370 nan 0.000 0.514 87 Y N 0.377 120.395 120.300 -0.470 0.000 2.446 87 Y HA 0.424 4.974 4.550 0.000 0.000 0.345 87 Y C 0.403 175.922 175.900 -0.636 0.000 0.984 87 Y CA -1.233 56.452 58.100 -0.691 0.000 1.058 87 Y CB 1.531 39.071 38.460 -1.533 0.000 1.220 87 Y HN -0.183 nan 8.280 nan 0.000 0.455 88 N N 0.154 118.713 118.700 -0.236 0.000 3.046 88 N HA 0.793 5.533 4.740 0.000 0.000 0.243 88 N C -0.776 174.699 175.510 -0.060 0.000 1.452 88 N CA -0.258 52.653 53.050 -0.231 0.000 0.882 88 N CB 1.690 40.069 38.487 -0.180 0.000 1.425 88 N HN 0.918 nan 8.380 nan 0.000 0.517 89 G N -1.235 107.509 108.800 -0.093 0.000 2.336 89 G HA2 0.477 4.437 3.960 0.000 0.000 0.286 89 G HA3 0.477 4.437 3.960 0.000 0.000 0.286 89 G C -2.117 172.836 174.900 0.088 0.000 1.269 89 G CA 0.039 45.187 45.100 0.079 0.000 0.873 89 G HN 1.089 nan 8.290 nan 0.000 0.494 90 V N -0.170 119.837 119.914 0.156 0.000 2.680 90 V HA 0.867 4.987 4.120 0.000 0.000 0.309 90 V C -1.779 174.454 176.094 0.232 0.000 1.052 90 V CA -0.800 61.608 62.300 0.180 0.000 0.908 90 V CB 1.718 33.634 31.823 0.154 0.000 1.001 90 V HN 1.348 nan 8.190 nan 0.000 0.431 91 Y N 5.833 126.182 120.300 0.081 0.000 2.358 91 Y HA 0.541 5.091 4.550 0.000 0.000 0.324 91 Y C 0.347 176.278 175.900 0.052 0.000 1.123 91 Y CA -1.144 56.970 58.100 0.024 0.000 1.067 91 Y CB 1.262 39.730 38.460 0.013 0.000 1.230 91 Y HN 0.823 nan 8.280 nan 0.000 0.429 92 R N 4.230 124.392 120.500 -0.563 0.000 3.416 92 R HA -0.233 4.107 4.340 0.000 0.000 0.263 92 R C 1.078 177.348 176.300 -0.050 0.000 1.053 92 R CA 1.242 57.077 56.100 -0.440 0.000 0.705 92 R CB -1.724 28.074 30.300 -0.837 0.000 1.124 92 R HN 1.573 nan 8.270 nan 0.000 0.444 93 G N -1.027 107.775 108.800 0.003 0.000 2.220 93 G HA2 -0.370 3.590 3.960 0.000 0.000 0.269 93 G HA3 -0.370 3.590 3.960 0.000 0.000 0.269 93 G C 0.163 175.143 174.900 0.134 0.000 0.977 93 G CA 0.975 46.117 45.100 0.070 0.000 0.634 93 G HN 0.278 nan 8.290 nan 0.000 0.539 94 K N -0.388 120.131 120.400 0.199 0.000 2.087 94 K HA 0.505 4.825 4.320 0.000 0.000 0.255 94 K C -0.475 176.281 176.600 0.259 0.000 0.988 94 K CA -1.052 55.374 56.287 0.233 0.000 0.915 94 K CB 1.159 33.828 32.500 0.282 0.000 1.043 94 K HN 0.205 nan 8.250 nan 0.000 0.457 95 Y N 2.551 122.917 120.300 0.111 0.000 2.365 95 Y HA 0.207 4.757 4.550 0.000 0.000 0.340 95 Y C -0.447 175.518 175.900 0.109 0.000 1.016 95 Y CA -0.698 57.461 58.100 0.098 0.000 1.196 95 Y CB 0.423 38.916 38.460 0.054 0.000 1.167 95 Y HN 0.291 nan 8.280 nan 0.000 0.509 96 I N 6.555 126.921 120.570 -0.340 0.000 2.412 96 I HA 0.308 4.478 4.170 0.000 0.000 0.296 96 I C -0.561 175.207 176.117 -0.580 0.000 0.987 96 I CA -0.579 60.582 61.300 -0.231 0.000 1.180 96 I CB 1.492 39.556 38.000 0.107 0.000 1.340 96 I HN 0.645 nan 8.210 nan 0.000 0.455 97 D N 7.252 127.381 120.400 -0.452 0.000 2.970 97 D HA 0.538 5.178 4.640 0.000 0.000 0.230 97 D C -1.625 174.439 176.300 -0.394 0.000 1.276 97 D CA -0.102 53.644 54.000 -0.423 0.000 0.910 97 D CB 2.323 42.977 40.800 -0.244 0.000 1.590 97 D HN 0.295 nan 8.370 nan 0.000 0.551 98 F N 0.758 120.442 119.950 -0.443 0.000 2.713 98 F HA 0.717 5.244 4.527 0.000 0.000 0.311 98 F C -1.305 174.429 175.800 -0.110 0.000 1.141 98 F CA -1.011 56.679 58.000 -0.516 0.000 0.939 98 F CB 1.337 39.663 39.000 -1.124 0.000 1.325 98 F HN 0.036 nan 8.300 nan 0.000 0.453 99 E N 1.291 121.625 120.200 0.223 0.000 2.256 99 E HA 0.805 5.155 4.350 0.000 0.000 0.267 99 E C -1.635 175.177 176.600 0.354 0.000 0.892 99 E CA -0.980 55.594 56.400 0.289 0.000 0.775 99 E CB 2.095 31.975 29.700 0.300 0.000 1.207 99 E HN 1.060 nan 8.360 nan 0.000 0.420 100 A N 4.009 127.020 122.820 0.318 0.000 2.343 100 A HA 0.791 5.111 4.320 0.000 0.000 0.308 100 A C -1.079 176.589 177.584 0.141 0.000 1.092 100 A CA -0.795 51.367 52.037 0.208 0.000 0.751 100 A CB 0.876 19.966 19.000 0.151 0.000 1.203 100 A HN 0.358 nan 8.150 nan 0.000 0.452 101 K N 1.532 121.995 120.400 0.105 0.000 2.508 101 K HA 0.562 4.883 4.320 0.000 0.000 0.260 101 K C -0.914 175.854 176.600 0.281 0.000 0.949 101 K CA -0.384 55.977 56.287 0.124 0.000 0.834 101 K CB 2.555 35.064 32.500 0.015 0.000 1.365 101 K HN 0.983 nan 8.250 nan 0.000 0.437 102 E N -0.468 119.868 120.200 0.228 0.000 2.369 102 E HA 0.657 5.007 4.350 0.000 0.000 0.270 102 E C -1.018 175.534 176.600 -0.080 0.000 0.909 102 E CA -0.870 55.627 56.400 0.161 0.000 0.775 102 E CB 2.374 32.119 29.700 0.075 0.000 1.270 102 E HN 0.338 nan 8.360 nan 0.000 0.445 103 T N -0.319 114.102 114.554 -0.221 0.000 2.900 103 T HA 0.317 4.667 4.350 0.000 0.000 0.303 103 T C -0.351 174.260 174.700 -0.147 0.000 1.142 103 T CA -0.684 61.204 62.100 -0.353 0.000 1.007 103 T CB 1.655 70.047 68.868 -0.794 0.000 1.156 103 T HN 0.551 nan 8.240 nan 0.000 0.490 104 K N 1.329 121.669 120.400 -0.100 0.000 2.393 104 K HA 0.165 4.486 4.320 0.000 0.000 0.193 104 K C 0.879 177.491 176.600 0.019 0.000 1.026 104 K CA -0.285 55.993 56.287 -0.016 0.000 1.064 104 K CB 0.139 32.627 32.500 -0.020 0.000 0.833 104 K HN 0.380 nan 8.250 nan 0.000 0.521 105 N N 2.121 120.813 118.700 -0.014 0.000 2.454 105 N HA -0.042 4.698 4.740 0.000 0.000 0.254 105 N C 0.123 175.751 175.510 0.196 0.000 1.228 105 N CA 0.707 53.782 53.050 0.043 0.000 0.900 105 N CB 0.822 39.300 38.487 -0.016 0.000 1.089 105 N HN 0.042 nan 8.380 nan 0.000 0.449 106 K N 0.627 121.108 120.400 0.135 0.000 2.353 106 K HA 0.049 4.369 4.320 0.000 0.000 0.195 106 K C 0.909 177.514 176.600 0.009 0.000 1.031 106 K CA 0.540 56.894 56.287 0.111 0.000 1.079 106 K CB 0.554 33.079 32.500 0.043 0.000 0.857 106 K HN 0.679 nan 8.250 nan 0.000 0.535 107 T N -2.910 111.672 114.554 0.047 0.000 3.016 107 T HA 0.463 4.814 4.350 0.000 0.000 0.271 107 T C 0.206 174.929 174.700 0.039 0.000 0.968 107 T CA -0.358 61.732 62.100 -0.018 0.000 0.891 107 T CB 0.821 69.677 68.868 -0.020 0.000 1.149 107 T HN 0.033 nan 8.240 nan 0.000 0.524 108 A N 0.658 123.587 122.820 0.181 0.000 2.604 108 A HA 0.691 5.011 4.320 0.000 0.000 0.295 108 A C -2.135 175.605 177.584 0.259 0.000 1.067 108 A CA -0.887 51.261 52.037 0.185 0.000 0.683 108 A CB 0.983 20.009 19.000 0.043 0.000 1.281 108 A HN 0.316 nan 8.150 nan 0.000 0.407 109 F N 2.264 122.273 119.950 0.098 0.000 2.361 109 F HA 0.560 5.087 4.527 0.000 0.000 0.364 109 F C -2.340 173.469 175.800 0.015 0.000 1.117 109 F CA -2.029 55.963 58.000 -0.013 0.000 1.071 109 F CB 1.867 40.819 39.000 -0.081 0.000 1.188 109 F HN 0.255 nan 8.300 nan 0.000 0.464 110 P HA 0.045 nan 4.420 nan 0.000 0.267 110 P C 0.515 177.976 177.300 0.269 0.000 1.205 110 P CA 0.339 63.441 63.100 0.004 0.000 0.765 110 P CB 0.723 32.349 31.700 -0.124 0.000 0.828 111 L N 3.418 124.829 121.223 0.314 0.000 2.492 111 L HA -0.068 4.273 4.340 0.000 0.000 0.223 111 L C 2.074 179.273 176.870 0.548 0.000 1.132 111 L CA 0.805 55.965 54.840 0.532 0.000 0.850 111 L CB -0.546 41.748 42.059 0.392 0.000 0.966 111 L HN 0.427 nan 8.230 nan 0.000 0.454 112 K N -0.947 119.633 120.400 0.301 0.000 2.442 112 K HA -0.107 4.213 4.320 0.000 0.000 0.198 112 K C 1.205 177.926 176.600 0.203 0.000 1.042 112 K CA 0.915 57.351 56.287 0.247 0.000 0.958 112 K CB -0.271 32.301 32.500 0.121 0.000 0.766 112 K HN 0.275 nan 8.250 nan 0.000 0.474 113 N N 0.151 118.932 118.700 0.134 0.000 2.550 113 N HA 0.018 4.758 4.740 0.000 0.000 0.186 113 N C -0.552 174.732 175.510 -0.377 0.000 1.110 113 N CA 0.701 53.662 53.050 -0.149 0.000 0.912 113 N CB 0.056 38.397 38.487 -0.243 0.000 0.968 113 N HN 0.131 nan 8.380 nan 0.000 0.448 114 F N -0.206 119.894 119.950 0.250 0.000 2.593 114 F HA 0.351 4.878 4.527 0.000 0.000 0.320 114 F C 0.714 176.559 175.800 0.075 0.000 1.060 114 F CA -1.144 56.907 58.000 0.084 0.000 0.940 114 F CB 1.313 40.304 39.000 -0.016 0.000 1.268 114 F HN -0.036 nan 8.300 nan 0.000 0.475 115 H N -0.124 118.943 119.070 -0.006 0.000 2.797 115 H HA 0.661 5.217 4.556 0.000 0.000 0.372 115 H C 0.345 175.403 175.328 -0.449 0.000 1.168 115 H CA -0.675 55.313 56.048 -0.101 0.000 1.163 115 H CB 1.198 30.988 29.762 0.047 0.000 1.778 115 H HN 0.709 nan 8.280 nan 0.000 0.551 116 A N 1.205 123.907 122.820 -0.197 0.000 1.940 116 A HA -0.295 4.025 4.320 0.000 0.000 0.221 116 A C 1.858 179.285 177.584 -0.262 0.000 1.190 116 A CA 1.991 53.859 52.037 -0.281 0.000 0.647 116 A CB -1.206 17.783 19.000 -0.018 0.000 0.821 116 A HN 0.836 nan 8.150 nan 0.000 0.457 117 H N -0.507 118.586 119.070 0.039 0.000 2.387 117 H HA -0.115 4.441 4.556 0.000 0.000 0.299 117 H C 2.262 177.532 175.328 -0.097 0.000 1.090 117 H CA 1.779 57.849 56.048 0.036 0.000 1.332 117 H CB -0.347 29.521 29.762 0.177 0.000 1.386 117 H HN 0.725 nan 8.280 nan 0.000 0.516 118 Q N -0.228 119.434 119.800 -0.229 0.000 2.079 118 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 118 Q C 2.317 178.217 176.000 -0.166 0.000 0.974 118 Q CA 0.837 56.501 55.803 -0.232 0.000 0.840 118 Q CB 0.193 28.683 28.738 -0.412 0.000 0.898 118 Q HN 0.327 nan 8.270 nan 0.000 0.430 119 I N 0.646 121.001 120.570 -0.359 0.000 2.226 119 I HA -0.244 3.927 4.170 0.000 0.000 0.245 119 I C 2.411 178.429 176.117 -0.164 0.000 1.100 119 I CA 1.397 62.482 61.300 -0.359 0.000 1.374 119 I CB -0.954 36.606 38.000 -0.734 0.000 1.057 119 I HN 0.234 nan 8.210 nan 0.000 0.413 120 R N 0.106 120.546 120.500 -0.100 0.000 2.081 120 R HA -0.244 4.096 4.340 0.000 0.000 0.235 120 R C 2.560 178.881 176.300 0.035 0.000 1.131 120 R CA 1.747 57.846 56.100 -0.002 0.000 0.960 120 R CB -0.380 29.956 30.300 0.061 0.000 0.856 120 R HN 0.391 nan 8.270 nan 0.000 0.436 121 H N 0.179 119.235 119.070 -0.024 0.000 2.321 121 H HA -0.071 4.485 4.556 0.000 0.000 0.300 121 H C 1.948 177.274 175.328 -0.003 0.000 1.087 121 H CA 2.448 58.493 56.048 -0.006 0.000 1.319 121 H CB -0.129 29.626 29.762 -0.012 0.000 1.379 121 H HN 0.159 nan 8.280 nan 0.000 0.501 122 M N 0.029 119.555 119.600 -0.122 0.000 2.159 122 M HA -0.142 4.338 4.480 0.000 0.000 0.263 122 M C 2.159 178.382 176.300 -0.128 0.000 1.063 122 M CA 1.860 57.067 55.300 -0.156 0.000 1.110 122 M CB -0.146 32.403 32.600 -0.085 0.000 1.374 122 M HN 0.419 nan 8.290 nan 0.000 0.411 123 E N 0.225 120.371 120.200 -0.090 0.000 2.085 123 E HA -0.235 4.115 4.350 0.000 0.000 0.194 123 E C 2.094 178.658 176.600 -0.060 0.000 0.994 123 E CA 1.284 57.648 56.400 -0.061 0.000 0.801 123 E CB -0.153 29.526 29.700 -0.035 0.000 0.743 123 E HN 0.607 nan 8.360 nan 0.000 0.453 124 Q N 0.253 120.016 119.800 -0.061 0.000 2.079 124 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 124 Q C 2.433 178.451 176.000 0.030 0.000 0.974 124 Q CA 1.264 57.070 55.803 0.006 0.000 0.840 124 Q CB -0.050 28.702 28.738 0.024 0.000 0.898 124 Q HN 0.153 nan 8.270 nan 0.000 0.430 125 V N 0.522 120.363 119.914 -0.121 0.000 2.332 125 V HA -0.240 3.880 4.120 0.000 0.000 0.248 125 V C 2.278 178.380 176.094 0.014 0.000 1.055 125 V CA 1.473 63.737 62.300 -0.060 0.000 1.038 125 V CB -0.491 31.273 31.823 -0.098 0.000 0.651 125 V HN 0.186 nan 8.190 nan 0.000 0.450 126 V N 0.327 120.226 119.914 -0.025 0.000 2.343 126 V HA -0.267 3.853 4.120 0.000 0.000 0.247 126 V C 2.701 178.771 176.094 -0.040 0.000 1.051 126 V CA 2.042 64.332 62.300 -0.017 0.000 1.036 126 V CB -1.137 30.668 31.823 -0.029 0.000 0.654 126 V HN 0.572 nan 8.190 nan 0.000 0.451 127 A N -1.398 121.369 122.820 -0.088 0.000 2.019 127 A HA -0.218 4.102 4.320 0.000 0.000 0.219 127 A C 1.878 179.280 177.584 -0.303 0.000 1.164 127 A CA 1.495 53.412 52.037 -0.199 0.000 0.644 127 A CB -0.611 18.229 19.000 -0.268 0.000 0.805 127 A HN 0.709 nan 8.150 nan 0.000 0.449 128 H N -1.450 117.593 119.070 -0.046 0.000 2.517 128 H HA 0.279 4.835 4.556 0.000 0.000 0.282 128 H C 1.491 176.802 175.328 -0.029 0.000 1.023 128 H CA 0.539 56.559 56.048 -0.047 0.000 1.169 128 H CB 0.047 29.762 29.762 -0.079 0.000 1.454 128 H HN 0.621 nan 8.280 nan 0.000 0.556 129 G N 0.728 109.558 108.800 0.049 0.000 2.141 129 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 129 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 129 G C 0.767 175.710 174.900 0.072 0.000 0.982 129 G CA 0.102 45.230 45.100 0.046 0.000 0.662 129 G HN 0.676 nan 8.290 nan 0.000 0.527 130 G N -0.744 108.122 108.800 0.110 0.000 2.537 130 G HA2 0.586 4.546 3.960 0.000 0.000 0.273 130 G HA3 0.586 4.546 3.960 0.000 0.000 0.273 130 G C 0.105 175.043 174.900 0.063 0.000 1.189 130 G CA -0.824 44.390 45.100 0.189 0.000 0.881 130 G HN 0.595 nan 8.290 nan 0.000 0.535 131 I N 0.483 121.055 120.570 0.002 0.000 2.297 131 I HA 0.250 4.420 4.170 0.000 0.000 0.291 131 I C -0.202 175.848 176.117 -0.111 0.000 1.033 131 I CA -0.228 60.957 61.300 -0.192 0.000 1.253 131 I CB 1.024 38.856 38.000 -0.280 0.000 1.396 131 I HN 0.268 nan 8.210 nan 0.000 0.476 132 C N 8.519 127.785 119.300 -0.058 0.000 2.441 132 C HA 0.833 5.293 4.460 0.000 0.000 0.318 132 C C -0.557 174.487 174.990 0.090 0.000 1.222 132 C CA -0.457 58.513 59.018 -0.080 0.000 1.474 132 C CB 0.439 28.154 27.740 -0.042 0.000 2.125 132 C HN 0.723 nan 8.230 nan 0.000 0.479 133 F N 3.011 122.999 119.950 0.063 0.000 2.831 133 F HA 0.876 5.403 4.527 0.000 0.000 0.318 133 F C -0.592 175.264 175.800 0.094 0.000 1.174 133 F CA -0.831 57.218 58.000 0.082 0.000 0.918 133 F CB 0.761 39.818 39.000 0.095 0.000 1.364 133 F HN 0.736 nan 8.300 nan 0.000 0.475 134 A N 1.105 124.127 122.820 0.337 0.000 2.350 134 A HA 0.824 5.144 4.320 0.000 0.000 0.324 134 A C -1.246 176.485 177.584 0.245 0.000 1.118 134 A CA -0.792 51.381 52.037 0.227 0.000 0.783 134 A CB 0.992 20.047 19.000 0.090 0.000 1.236 134 A HN 0.739 nan 8.150 nan 0.000 0.457 135 I N 2.817 123.482 120.570 0.158 0.000 2.312 135 I HA 0.288 4.458 4.170 0.000 0.000 0.290 135 I C -0.942 175.185 176.117 0.017 0.000 1.008 135 I CA -0.134 61.195 61.300 0.049 0.000 1.226 135 I CB 1.016 38.958 38.000 -0.097 0.000 1.371 135 I HN 0.461 nan 8.210 nan 0.000 0.468 136 L N 7.162 128.375 121.223 -0.017 0.000 2.325 136 L HA 0.583 4.924 4.340 0.000 0.000 0.281 136 L C -0.143 176.755 176.870 0.047 0.000 1.004 136 L CA -0.590 54.136 54.840 -0.190 0.000 0.823 136 L CB 1.762 43.502 42.059 -0.531 0.000 1.236 136 L HN 0.573 nan 8.230 nan 0.000 0.415 137 R N 2.694 123.255 120.500 0.101 0.000 2.562 137 R HA 0.521 4.861 4.340 0.000 0.000 0.298 137 R C -1.559 174.788 176.300 0.078 0.000 0.961 137 R CA -0.546 55.648 56.100 0.156 0.000 0.881 137 R CB 1.234 31.606 30.300 0.119 0.000 1.159 137 R HN 0.356 nan 8.270 nan 0.000 0.450 138 F N 3.700 123.805 119.950 0.259 0.000 2.309 138 F HA 0.151 4.678 4.527 0.000 0.000 0.366 138 F C 1.634 177.501 175.800 0.110 0.000 1.104 138 F CA -0.286 57.825 58.000 0.186 0.000 1.179 138 F CB 1.627 40.742 39.000 0.192 0.000 1.437 138 F HN 0.736 nan 8.300 nan 0.000 0.528 139 S N 2.300 118.099 115.700 0.166 0.000 2.365 139 S HA -0.240 4.230 4.470 0.000 0.000 0.225 139 S C 1.767 176.429 174.600 0.104 0.000 1.039 139 S CA 1.278 59.543 58.200 0.108 0.000 1.033 139 S CB -0.577 62.657 63.200 0.057 0.000 0.887 139 S HN 0.651 nan 8.310 nan 0.000 0.447 140 L N 0.401 121.689 121.223 0.108 0.000 2.549 140 L HA 0.148 4.488 4.340 0.000 0.000 0.229 140 L C 1.783 178.704 176.870 0.085 0.000 1.158 140 L CA 0.657 55.546 54.840 0.082 0.000 0.842 140 L CB -0.478 41.622 42.059 0.069 0.000 0.952 140 L HN 0.358 nan 8.230 nan 0.000 0.452 141 L N -1.581 119.716 121.223 0.124 0.000 2.731 141 L HA 0.192 4.532 4.340 0.000 0.000 0.240 141 L C 0.337 177.258 176.870 0.086 0.000 1.120 141 L CA -0.188 54.710 54.840 0.097 0.000 0.913 141 L CB 0.080 42.202 42.059 0.105 0.000 1.213 141 L HN 0.230 nan 8.230 nan 0.000 0.515 142 N N 1.883 120.642 118.700 0.098 0.000 2.735 142 N HA -0.184 4.556 4.740 0.000 0.000 0.248 142 N C -0.278 175.263 175.510 0.052 0.000 1.083 142 N CA 0.986 54.075 53.050 0.065 0.000 0.703 142 N CB -0.948 37.558 38.487 0.033 0.000 1.005 142 N HN 0.563 nan 8.380 nan 0.000 0.550 143 E N 0.025 120.293 120.200 0.114 0.000 2.176 143 E HA 0.418 4.768 4.350 0.000 0.000 0.267 143 E C -0.574 176.080 176.600 0.089 0.000 0.893 143 E CA -0.377 56.050 56.400 0.046 0.000 0.761 143 E CB 1.459 31.243 29.700 0.139 0.000 1.133 143 E HN -0.010 nan 8.360 nan 0.000 0.409 144 T N 2.493 116.960 114.554 -0.145 0.000 2.824 144 T HA 0.469 4.819 4.350 0.000 0.000 0.282 144 T C -1.230 173.315 174.700 -0.258 0.000 0.993 144 T CA -0.593 61.473 62.100 -0.056 0.000 0.967 144 T CB 0.459 69.309 68.868 -0.030 0.000 0.960 144 T HN 0.246 nan 8.240 nan 0.000 0.441 145 Y N 1.130 121.485 120.300 0.092 0.000 2.536 145 Y HA 0.661 5.211 4.550 0.000 0.000 0.347 145 Y C -0.317 175.601 175.900 0.029 0.000 1.000 145 Y CA -1.309 56.833 58.100 0.069 0.000 1.051 145 Y CB 1.660 40.180 38.460 0.101 0.000 1.259 145 Y HN 0.508 nan 8.280 nan 0.000 0.468 146 L N 3.916 125.258 121.223 0.197 0.000 2.296 146 L HA 0.678 5.018 4.340 0.000 0.000 0.286 146 L C -1.728 175.264 176.870 0.203 0.000 1.023 146 L CA -0.892 54.004 54.840 0.092 0.000 0.812 146 L CB 0.927 42.916 42.059 -0.118 0.000 1.223 146 L HN 0.651 nan 8.230 nan 0.000 0.421 147 L N 4.648 126.004 121.223 0.222 0.000 2.349 147 L HA 0.460 4.800 4.340 0.000 0.000 0.278 147 L C -0.526 176.552 176.870 0.347 0.000 0.996 147 L CA -0.204 54.783 54.840 0.246 0.000 0.825 147 L CB 1.612 43.756 42.059 0.141 0.000 1.243 147 L HN 0.649 nan 8.230 nan 0.000 0.412 148 D N 3.388 124.052 120.400 0.440 0.000 2.506 148 D HA 0.190 4.830 4.640 0.000 0.000 0.234 148 D C 1.285 177.743 176.300 0.265 0.000 1.143 148 D CA 1.024 55.279 54.000 0.424 0.000 0.871 148 D CB 1.600 42.632 40.800 0.387 0.000 1.190 148 D HN 0.765 nan 8.370 nan 0.000 0.459 149 A N 2.741 125.675 122.820 0.190 0.000 1.986 149 A HA -0.227 4.094 4.320 0.000 0.000 0.220 149 A C 2.209 179.798 177.584 0.008 0.000 1.171 149 A CA 2.250 54.328 52.037 0.068 0.000 0.640 149 A CB -1.054 17.961 19.000 0.025 0.000 0.811 149 A HN 0.685 nan 8.150 nan 0.000 0.451 150 S N -0.216 115.455 115.700 -0.049 0.000 2.374 150 S HA -0.299 4.171 4.470 0.000 0.000 0.227 150 S C 1.702 176.195 174.600 -0.178 0.000 1.037 150 S CA 1.798 59.902 58.200 -0.160 0.000 1.024 150 S CB -0.927 62.111 63.200 -0.271 0.000 0.861 150 S HN 0.771 nan 8.310 nan 0.000 0.456 151 H N 0.637 119.730 119.070 0.039 0.000 2.363 151 H HA 0.195 4.751 4.556 0.000 0.000 0.301 151 H C 2.134 177.558 175.328 0.161 0.000 1.074 151 H CA 1.133 57.218 56.048 0.061 0.000 1.354 151 H CB -0.256 29.543 29.762 0.063 0.000 1.397 151 H HN 0.297 nan 8.280 nan 0.000 0.516 152 L N 0.744 122.084 121.223 0.195 0.000 2.046 152 L HA -0.098 4.242 4.340 0.000 0.000 0.208 152 L C 1.899 178.847 176.870 0.130 0.000 1.077 152 L CA 1.407 56.307 54.840 0.100 0.000 0.747 152 L CB -0.488 41.495 42.059 -0.127 0.000 0.896 152 L HN 0.277 nan 8.230 nan 0.000 0.432 153 I N -0.372 120.238 120.570 0.066 0.000 2.226 153 I HA -0.309 3.861 4.170 0.000 0.000 0.245 153 I C 2.597 178.794 176.117 0.134 0.000 1.100 153 I CA 1.223 62.571 61.300 0.079 0.000 1.374 153 I CB -0.669 37.336 38.000 0.008 0.000 1.057 153 I HN 0.371 nan 8.210 nan 0.000 0.413 154 A N 0.049 122.910 122.820 0.067 0.000 1.877 154 A HA -0.243 4.077 4.320 0.000 0.000 0.216 154 A C 2.039 179.598 177.584 -0.041 0.000 1.186 154 A CA 1.487 53.509 52.037 -0.026 0.000 0.620 154 A CB -1.161 17.771 19.000 -0.113 0.000 0.822 154 A HN 0.541 nan 8.150 nan 0.000 0.443 155 W N -1.082 120.263 121.300 0.076 0.000 2.388 155 W HA -0.125 4.535 4.660 0.000 0.000 0.294 155 W C 2.290 178.863 176.519 0.090 0.000 1.212 155 W CA 0.943 58.334 57.345 0.076 0.000 1.271 155 W CB -0.282 29.231 29.460 0.087 0.000 1.126 155 W HN 0.600 nan 8.180 nan 0.000 0.535 156 W N 1.468 122.882 121.300 0.191 0.000 2.358 156 W HA -0.243 4.417 4.660 0.000 0.000 0.303 156 W C 1.446 178.010 176.519 0.075 0.000 1.208 156 W CA 1.743 59.160 57.345 0.120 0.000 1.274 156 W CB -0.672 28.817 29.460 0.049 0.000 1.138 156 W HN -0.120 nan 8.180 nan 0.000 0.515 157 N N 0.791 119.592 118.700 0.168 0.000 2.142 157 N HA -0.158 4.582 4.740 0.000 0.000 0.186 157 N C 1.651 177.119 175.510 -0.070 0.000 1.023 157 N CA 1.783 54.860 53.050 0.045 0.000 0.852 157 N CB -0.633 37.890 38.487 0.061 0.000 0.998 157 N HN 0.268 nan 8.380 nan 0.000 0.424 158 K N 0.976 121.318 120.400 -0.096 0.000 2.057 158 K HA -0.173 4.147 4.320 0.000 0.000 0.207 158 K C 2.051 178.594 176.600 -0.095 0.000 1.049 158 K CA 1.007 57.208 56.287 -0.145 0.000 0.931 158 K CB -0.128 32.184 32.500 -0.312 0.000 0.714 158 K HN 0.299 nan 8.250 nan 0.000 0.440 159 Q N 1.102 120.855 119.800 -0.079 0.000 2.061 159 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 159 Q C 1.633 177.518 176.000 -0.192 0.000 0.984 159 Q CA 1.479 57.212 55.803 -0.117 0.000 0.846 159 Q CB 0.138 28.748 28.738 -0.213 0.000 0.902 159 Q HN 0.203 nan 8.270 nan 0.000 0.421 160 E N 0.025 120.062 120.200 -0.271 0.000 2.204 160 E HA -0.125 4.225 4.350 0.000 0.000 0.195 160 E C 1.523 178.060 176.600 -0.105 0.000 0.990 160 E CA 1.024 57.300 56.400 -0.207 0.000 0.821 160 E CB -0.080 29.509 29.700 -0.186 0.000 0.750 160 E HN 0.488 nan 8.360 nan 0.000 0.477 161 A N -0.192 122.574 122.820 -0.089 0.000 2.251 161 A HA 0.332 4.652 4.320 0.000 0.000 0.209 161 A C 1.593 179.147 177.584 -0.051 0.000 1.187 161 A CA 1.005 53.005 52.037 -0.060 0.000 0.823 161 A CB 0.056 19.019 19.000 -0.062 0.000 0.846 161 A HN 0.274 nan 8.150 nan 0.000 0.486 162 G N -2.312 106.455 108.800 -0.054 0.000 2.192 162 G HA2 0.030 3.990 3.960 0.000 0.000 0.193 162 G HA3 0.030 3.990 3.960 0.000 0.000 0.193 162 G C 0.696 175.585 174.900 -0.018 0.000 0.999 162 G CA 0.071 45.151 45.100 -0.034 0.000 0.659 162 G HN 1.207 nan 8.290 nan 0.000 0.503 163 G N 0.044 108.833 108.800 -0.017 0.000 2.588 163 G HA2 0.591 4.551 3.960 0.000 0.000 0.278 163 G HA3 0.591 4.551 3.960 0.000 0.000 0.278 163 G C 0.595 175.543 174.900 0.080 0.000 1.307 163 G CA -0.125 44.993 45.100 0.029 0.000 1.016 163 G HN 0.933 nan 8.290 nan 0.000 0.503 164 R N -0.753 119.848 120.500 0.168 0.000 2.734 164 R HA 0.203 4.543 4.340 0.000 0.000 0.266 164 R C -0.122 176.268 176.300 0.150 0.000 1.044 164 R CA -0.088 56.105 56.100 0.155 0.000 1.128 164 R CB 0.731 31.135 30.300 0.174 0.000 1.010 164 R HN 0.402 nan 8.270 nan 0.000 0.461 165 K N 0.673 121.121 120.400 0.079 0.000 2.446 165 K HA 0.077 4.397 4.320 0.000 0.000 0.203 165 K C -0.438 176.205 176.600 0.072 0.000 1.027 165 K CA -0.010 56.311 56.287 0.057 0.000 1.166 165 K CB 0.456 32.969 32.500 0.022 0.000 0.869 165 K HN 0.763 nan 8.250 nan 0.000 0.504 166 S N -0.348 115.382 115.700 0.049 0.000 2.537 166 S HA 0.473 4.944 4.470 0.000 0.000 0.270 166 S C -0.535 173.948 174.600 -0.196 0.000 1.142 166 S CA -1.038 57.164 58.200 0.003 0.000 0.870 166 S CB 1.189 64.390 63.200 0.002 0.000 1.112 166 S HN 0.087 nan 8.310 nan 0.000 0.466 167 I N 2.267 122.675 120.570 -0.270 0.000 2.325 167 I HA 0.336 4.506 4.170 0.000 0.000 0.291 167 I C -2.425 173.469 176.117 -0.373 0.000 1.019 167 I CA -2.375 58.488 61.300 -0.729 0.000 1.302 167 I CB 1.062 38.675 38.000 -0.645 0.000 1.401 167 I HN 0.385 nan 8.210 nan 0.000 0.485 168 P HA -0.021 nan 4.420 nan 0.000 0.265 168 P C 0.468 177.696 177.300 -0.120 0.000 1.193 168 P CA -0.074 62.930 63.100 -0.160 0.000 0.765 168 P CB 0.686 32.324 31.700 -0.102 0.000 0.823 169 K N 3.409 123.760 120.400 -0.083 0.000 2.152 169 K HA -0.233 4.087 4.320 0.000 0.000 0.206 169 K C 1.848 178.309 176.600 -0.231 0.000 1.048 169 K CA 1.364 57.543 56.287 -0.180 0.000 0.933 169 K CB -0.055 32.204 32.500 -0.402 0.000 0.721 169 K HN 0.474 nan 8.250 nan 0.000 0.447 170 Q N 0.223 119.924 119.800 -0.165 0.000 2.170 170 Q HA -0.197 4.143 4.340 0.000 0.000 0.203 170 Q C 1.303 177.215 176.000 -0.148 0.000 0.976 170 Q CA 1.224 56.938 55.803 -0.149 0.000 0.858 170 Q CB -0.152 28.530 28.738 -0.094 0.000 0.907 170 Q HN 0.360 nan 8.270 nan 0.000 0.433 171 E N 0.932 121.071 120.200 -0.102 0.000 2.106 171 E HA -0.014 4.336 4.350 0.000 0.000 0.192 171 E C 2.174 178.723 176.600 -0.085 0.000 0.984 171 E CA 0.684 57.072 56.400 -0.021 0.000 0.806 171 E CB -0.050 29.703 29.700 0.088 0.000 0.750 171 E HN 0.480 nan 8.360 nan 0.000 0.458 172 I N 0.860 121.325 120.570 -0.175 0.000 2.353 172 I HA -0.205 3.965 4.170 0.000 0.000 0.248 172 I C 2.168 178.053 176.117 -0.387 0.000 1.119 172 I CA 0.902 62.053 61.300 -0.249 0.000 1.417 172 I CB -0.107 37.742 38.000 -0.252 0.000 1.078 172 I HN 0.034 nan 8.210 nan 0.000 0.421 173 E N 0.469 120.419 120.200 -0.417 0.000 2.106 173 E HA -0.236 4.115 4.350 0.000 0.000 0.192 173 E C 2.234 178.696 176.600 -0.230 0.000 0.984 173 E CA 0.787 57.000 56.400 -0.312 0.000 0.806 173 E CB -0.067 29.500 29.700 -0.220 0.000 0.750 173 E HN 0.351 nan 8.360 nan 0.000 0.458 174 R N 0.338 120.672 120.500 -0.277 0.000 2.061 174 R HA -0.139 4.201 4.340 0.000 0.000 0.230 174 R C 1.999 178.026 176.300 -0.454 0.000 1.140 174 R CA 1.504 57.380 56.100 -0.372 0.000 0.940 174 R CB -0.061 29.942 30.300 -0.496 0.000 0.839 174 R HN 0.277 nan 8.270 nan 0.000 0.429 175 H N -1.028 117.877 119.070 -0.274 0.000 2.525 175 H HA 0.194 4.750 4.556 0.000 0.000 0.275 175 H C 0.864 175.949 175.328 -0.406 0.000 0.984 175 H CA 0.778 56.569 56.048 -0.430 0.000 1.264 175 H CB 0.133 29.396 29.762 -0.832 0.000 1.432 175 H HN 0.321 nan 8.280 nan 0.000 0.549 176 G N -0.047 108.624 108.800 -0.216 0.000 2.535 176 G HA2 0.293 4.253 3.960 0.000 0.000 0.303 176 G HA3 0.293 4.253 3.960 0.000 0.000 0.303 176 G C -0.734 173.989 174.900 -0.294 0.000 1.237 176 G CA -0.425 44.590 45.100 -0.141 0.000 0.986 176 G HN 0.297 nan 8.290 nan 0.000 0.494 177 H N -0.238 118.928 119.070 0.160 0.000 2.609 177 H HA 0.304 4.860 4.556 0.000 0.000 0.344 177 H C -0.063 175.345 175.328 0.134 0.000 1.040 177 H CA -0.486 55.633 56.048 0.119 0.000 1.216 177 H CB 1.708 31.481 29.762 0.018 0.000 1.529 177 H HN 0.595 nan 8.280 nan 0.000 0.519 178 S N 3.620 119.413 115.700 0.154 0.000 2.533 178 S HA 0.238 4.708 4.470 0.000 0.000 0.282 178 S C 0.418 174.969 174.600 -0.083 0.000 1.304 178 S CA -0.549 57.565 58.200 -0.144 0.000 1.063 178 S CB 0.162 63.269 63.200 -0.156 0.000 0.881 178 S HN 0.418 nan 8.310 nan 0.000 0.493 179 I N 3.697 124.181 120.570 -0.143 0.000 2.336 179 I HA 0.333 4.503 4.170 0.000 0.000 0.292 179 I C -2.336 173.733 176.117 -0.080 0.000 0.991 179 I CA -2.718 58.537 61.300 -0.075 0.000 1.227 179 I CB 1.317 39.288 38.000 -0.048 0.000 1.366 179 I HN 0.391 nan 8.210 nan 0.000 0.466 180 P HA 0.169 nan 4.420 nan 0.000 0.267 180 P C -0.861 176.406 177.300 -0.055 0.000 1.205 180 P CA 0.115 63.184 63.100 -0.052 0.000 0.765 180 P CB 0.476 32.152 31.700 -0.040 0.000 0.828 181 L N 2.586 123.776 121.223 -0.054 0.000 2.331 181 L HA 0.865 5.206 4.340 0.000 0.000 0.275 181 L C 0.978 177.818 176.870 -0.049 0.000 1.022 181 L CA -0.204 54.604 54.840 -0.054 0.000 0.812 181 L CB 1.826 43.859 42.059 -0.044 0.000 1.257 181 L HN 0.528 nan 8.230 nan 0.000 0.435 182 G N -0.502 108.261 108.800 -0.062 0.000 2.554 182 G HA2 0.158 4.118 3.960 0.000 0.000 0.306 182 G HA3 0.158 4.118 3.960 0.000 0.000 0.306 182 G C -0.853 174.024 174.900 -0.038 0.000 1.320 182 G CA -0.317 44.759 45.100 -0.039 0.000 0.800 182 G HN 0.434 nan 8.290 nan 0.000 0.481 183 Y N -0.053 120.175 120.300 -0.120 0.000 2.184 183 Y HA 0.329 4.879 4.550 0.000 0.000 0.290 183 Y C 1.126 176.910 175.900 -0.192 0.000 1.129 183 Y CA 2.118 60.144 58.100 -0.123 0.000 1.144 183 Y CB 0.410 38.812 38.460 -0.096 0.000 0.995 183 Y HN 0.459 nan 8.280 nan 0.000 0.513 184 Q N 1.175 120.781 119.800 -0.323 0.000 2.331 184 Q HA 0.280 4.620 4.340 0.000 0.000 0.249 184 Q C -2.819 172.726 176.000 -0.758 0.000 0.913 184 Q CA -2.082 53.336 55.803 -0.642 0.000 0.874 184 Q CB 1.892 30.278 28.738 -0.587 0.000 1.384 184 Q HN 0.085 nan 8.270 nan 0.000 0.427 185 P HA 0.162 nan 4.420 nan 0.000 0.274 185 P C -0.129 176.908 177.300 -0.438 0.000 1.231 185 P CA -0.213 62.404 63.100 -0.804 0.000 0.790 185 P CB 1.234 32.479 31.700 -0.758 0.000 0.951 186 R N 0.963 121.248 120.500 -0.359 0.000 2.066 186 R HA 0.074 4.414 4.340 0.000 0.000 0.232 186 R C 0.639 176.853 176.300 -0.144 0.000 1.131 186 R CA 1.128 57.095 56.100 -0.221 0.000 0.955 186 R CB -0.230 29.963 30.300 -0.178 0.000 0.851 186 R HN 0.499 nan 8.270 nan 0.000 0.432 187 I N 1.502 121.997 120.570 -0.125 0.000 2.464 187 I HA 0.072 4.242 4.170 0.000 0.000 0.277 187 I C -0.714 175.390 176.117 -0.023 0.000 1.040 187 I CA -0.511 60.766 61.300 -0.037 0.000 1.153 187 I CB 1.612 39.632 38.000 0.034 0.000 1.274 187 I HN -0.134 nan 8.210 nan 0.000 0.469 188 D N 5.441 125.815 120.400 -0.044 0.000 2.801 188 D HA -0.024 4.616 4.640 0.000 0.000 0.232 188 D C 1.146 177.437 176.300 -0.015 0.000 1.128 188 D CA -0.081 53.905 54.000 -0.023 0.000 1.003 188 D CB 0.165 40.947 40.800 -0.032 0.000 1.110 188 D HN 0.512 nan 8.370 nan 0.000 0.477 189 Y N -0.348 119.954 120.300 0.003 0.000 2.439 189 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 189 Y C 1.658 177.448 175.900 -0.183 0.000 1.130 189 Y CA 0.280 58.299 58.100 -0.135 0.000 1.254 189 Y CB -0.306 38.018 38.460 -0.227 0.000 1.000 189 Y HN 0.086 nan 8.280 nan 0.000 0.554 190 I N 1.334 121.560 120.570 -0.574 0.000 2.394 190 I HA -0.234 3.936 4.170 0.000 0.000 0.251 190 I C 2.612 178.518 176.117 -0.351 0.000 1.136 190 I CA 1.691 62.593 61.300 -0.663 0.000 1.425 190 I CB -1.307 35.962 38.000 -1.218 0.000 1.079 190 I HN 0.550 nan 8.210 nan 0.000 0.425 191 S N 0.549 116.128 115.700 -0.202 0.000 2.382 191 S HA -0.113 4.357 4.470 0.000 0.000 0.228 191 S C 2.048 176.597 174.600 -0.085 0.000 1.027 191 S CA 1.176 59.313 58.200 -0.105 0.000 0.991 191 S CB -0.948 62.218 63.200 -0.057 0.000 0.823 191 S HN 0.229 nan 8.310 nan 0.000 0.469 192 V N 1.525 121.379 119.914 -0.100 0.000 2.323 192 V HA -0.079 4.041 4.120 0.000 0.000 0.244 192 V C 2.693 178.723 176.094 -0.106 0.000 1.041 192 V CA 1.417 63.642 62.300 -0.125 0.000 1.025 192 V CB -0.772 30.965 31.823 -0.143 0.000 0.656 192 V HN 0.445 nan 8.190 nan 0.000 0.451 193 V N 0.156 120.043 119.914 -0.044 0.000 2.332 193 V HA -0.301 3.820 4.120 0.000 0.000 0.248 193 V C 2.361 178.669 176.094 0.356 0.000 1.055 193 V CA 2.255 64.675 62.300 0.201 0.000 1.038 193 V CB -0.666 31.235 31.823 0.131 0.000 0.651 193 V HN 0.585 nan 8.190 nan 0.000 0.450 194 D N 0.186 120.694 120.400 0.179 0.000 2.106 194 D HA -0.169 4.471 4.640 0.000 0.000 0.191 194 D C 2.036 178.470 176.300 0.222 0.000 0.997 194 D CA 1.493 55.626 54.000 0.222 0.000 0.834 194 D CB -0.295 40.541 40.800 0.060 0.000 0.956 194 D HN 0.424 nan 8.370 nan 0.000 0.448 195 N N 0.173 118.916 118.700 0.073 0.000 2.309 195 N HA -0.088 4.652 4.740 0.000 0.000 0.182 195 N C 1.937 177.417 175.510 -0.050 0.000 1.018 195 N CA 0.409 53.467 53.050 0.014 0.000 0.876 195 N CB 0.143 38.609 38.487 -0.035 0.000 0.972 195 N HN 0.114 nan 8.380 nan 0.000 0.434 196 V N -0.374 119.448 119.914 -0.152 0.000 2.500 196 V HA -0.070 4.051 4.120 0.000 0.000 0.243 196 V C 1.050 176.884 176.094 -0.434 0.000 1.039 196 V CA 1.124 63.177 62.300 -0.412 0.000 1.053 196 V CB -0.394 30.930 31.823 -0.831 0.000 0.695 196 V HN 0.196 nan 8.190 nan 0.000 0.463 197 Y N -2.024 118.295 120.300 0.031 0.000 2.467 197 Y HA 0.443 4.993 4.550 0.000 0.000 0.250 197 Y C 0.426 176.135 175.900 -0.319 0.000 1.155 197 Y CA -0.528 57.508 58.100 -0.108 0.000 1.249 197 Y CB 0.288 38.666 38.460 -0.136 0.000 1.146 197 Y HN 0.122 nan 8.280 nan 0.000 0.524 198 F N -1.005 119.029 119.950 0.139 0.000 2.593 198 F HA 0.406 4.933 4.527 0.000 0.000 0.320 198 F C 0.381 176.209 175.800 0.048 0.000 1.060 198 F CA -1.480 56.578 58.000 0.097 0.000 0.940 198 F CB 1.278 40.339 39.000 0.101 0.000 1.268 198 F HN -0.442 nan 8.300 nan 0.000 0.475 199 T N 2.623 117.319 114.554 0.236 0.000 2.855 199 T HA 0.419 4.769 4.350 0.000 0.000 0.290 199 T C 0.736 175.507 174.700 0.119 0.000 0.941 199 T CA -0.332 61.847 62.100 0.130 0.000 1.030 199 T CB -0.281 68.643 68.868 0.095 0.000 0.935 199 T HN 0.790 nan 8.240 nan 0.000 0.564 200 R N 0.000 120.557 120.500 0.094 0.000 2.786 200 R HA 0.000 4.340 4.340 0.000 0.000 0.208 200 R CA 0.000 56.139 56.100 0.065 0.000 0.921 200 R CB 0.000 30.328 30.300 0.047 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535