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 2fwp_1_B DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAN RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPIT E 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.601 174.600 0.001 0.000 1.055 20 S CA 0.000 58.201 58.200 0.002 0.000 1.107 20 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 21 A N 3.644 126.469 122.820 0.008 0.000 2.520 21 A HA 0.595 4.915 4.320 0.000 0.000 0.245 21 A C -1.880 175.717 177.584 0.022 0.000 1.072 21 A CA -0.832 51.211 52.037 0.011 0.000 0.761 21 A CB -0.377 18.631 19.000 0.013 0.000 1.004 21 A HN 0.404 nan 8.150 nan 0.000 0.499 22 P HA 0.152 nan 4.420 nan 0.000 0.271 22 P C 0.582 177.919 177.300 0.062 0.000 1.216 22 P CA 0.057 63.187 63.100 0.050 0.000 0.771 22 P CB 1.123 32.855 31.700 0.053 0.000 0.864 23 V N 1.088 121.052 119.914 0.083 0.000 3.645 23 V HA 0.218 4.338 4.120 0.000 0.000 0.275 23 V C 0.449 176.596 176.094 0.089 0.000 1.356 23 V CA 0.221 62.569 62.300 0.080 0.000 1.051 23 V CB 0.350 32.220 31.823 0.079 0.000 0.828 23 V HN 0.180 nan 8.190 nan 0.000 0.441 24 V N 1.328 121.311 119.914 0.115 0.000 2.656 24 V HA 0.874 4.994 4.120 0.000 0.000 0.307 24 V C 0.411 176.607 176.094 0.169 0.000 1.051 24 V CA 0.079 62.449 62.300 0.117 0.000 0.893 24 V CB 1.460 33.328 31.823 0.075 0.000 0.999 24 V HN 0.400 nan 8.190 nan 0.000 0.426 25 G N 4.283 113.186 108.800 0.172 0.000 2.422 25 G HA2 0.715 4.675 3.960 0.000 0.000 0.317 25 G HA3 0.715 4.675 3.960 0.000 0.000 0.317 25 G C -0.862 174.153 174.900 0.193 0.000 1.210 25 G CA -0.461 44.784 45.100 0.242 0.000 0.930 25 G HN 0.620 nan 8.290 nan 0.000 0.468 26 I N 3.985 124.657 120.570 0.169 0.000 2.328 26 I HA 0.348 4.518 4.170 0.000 0.000 0.287 26 I C 0.116 176.270 176.117 0.062 0.000 1.012 26 I CA -0.588 60.786 61.300 0.123 0.000 1.195 26 I CB 1.171 39.269 38.000 0.163 0.000 1.350 26 I HN 0.423 nan 8.210 nan 0.000 0.464 27 I N 5.318 125.898 120.570 0.015 0.000 2.603 27 I HA 0.747 4.917 4.170 0.000 0.000 0.300 27 I C -0.527 175.587 176.117 -0.004 0.000 1.017 27 I CA -0.811 60.444 61.300 -0.076 0.000 1.098 27 I CB 2.161 40.031 38.000 -0.217 0.000 1.279 27 I HN 0.561 nan 8.210 nan 0.000 0.437 28 M N 2.420 122.013 119.600 -0.012 0.000 2.531 28 M HA 0.558 5.038 4.480 0.000 0.000 0.286 28 M C 0.178 176.481 176.300 0.006 0.000 1.232 28 M CA -0.659 54.660 55.300 0.031 0.000 0.877 28 M CB 1.946 34.606 32.600 0.099 0.000 1.726 28 M HN 0.686 nan 8.290 nan 0.000 0.463 29 G N 1.138 109.948 108.800 0.017 0.000 2.443 29 G HA2 0.150 4.110 3.960 0.000 0.000 0.219 29 G HA3 0.150 4.110 3.960 0.000 0.000 0.219 29 G C 0.352 175.256 174.900 0.006 0.000 1.131 29 G CA 1.019 46.124 45.100 0.007 0.000 0.775 29 G HN 1.057 nan 8.290 nan 0.000 0.547 30 S N -2.559 113.153 115.700 0.021 0.000 2.661 30 S HA 0.364 4.834 4.470 0.000 0.000 0.268 30 S C 0.388 175.014 174.600 0.044 0.000 1.162 30 S CA -0.009 58.202 58.200 0.019 0.000 0.817 30 S CB 1.481 64.693 63.200 0.020 0.000 1.141 30 S HN -0.022 nan 8.310 nan 0.000 0.477 31 Q N 1.287 121.106 119.800 0.031 0.000 2.167 31 Q HA 0.056 4.396 4.340 0.000 0.000 0.202 31 Q C 1.817 177.894 176.000 0.128 0.000 0.970 31 Q CA 2.465 58.303 55.803 0.058 0.000 0.855 31 Q CB -0.873 27.878 28.738 0.021 0.000 0.911 31 Q HN 0.700 nan 8.270 nan 0.000 0.438 32 S N 0.838 116.590 115.700 0.086 0.000 2.419 32 S HA -0.123 4.347 4.470 0.000 0.000 0.235 32 S C 0.976 175.637 174.600 0.101 0.000 1.019 32 S CA 1.270 59.519 58.200 0.083 0.000 0.982 32 S CB -0.268 62.961 63.200 0.049 0.000 0.789 32 S HN 0.509 nan 8.310 nan 0.000 0.490 33 D N -0.062 120.408 120.400 0.116 0.000 2.317 33 D HA -0.030 4.610 4.640 0.000 0.000 0.211 33 D C 1.288 177.703 176.300 0.191 0.000 0.966 33 D CA 0.131 54.204 54.000 0.121 0.000 0.876 33 D CB -0.239 40.623 40.800 0.102 0.000 0.927 33 D HN 0.562 nan 8.370 nan 0.000 0.519 34 W N 1.880 123.181 121.300 0.001 0.000 2.342 34 W HA -0.246 4.414 4.660 0.000 0.000 0.297 34 W C 1.824 178.342 176.519 -0.002 0.000 1.213 34 W CA 1.065 58.408 57.345 -0.003 0.000 1.251 34 W CB 0.286 29.739 29.460 -0.011 0.000 1.136 34 W HN -0.082 nan 8.180 nan 0.000 0.526 35 E N 0.182 120.349 120.200 -0.054 0.000 2.160 35 E HA -0.189 4.161 4.350 0.000 0.000 0.195 35 E C 1.900 178.412 176.600 -0.146 0.000 0.991 35 E CA 2.483 58.778 56.400 -0.175 0.000 0.810 35 E CB -0.527 29.155 29.700 -0.029 0.000 0.742 35 E HN 0.079 nan 8.360 nan 0.000 0.466 36 T N -0.049 114.479 114.554 -0.043 0.000 2.901 36 T HA 0.014 4.364 4.350 0.000 0.000 0.252 36 T C 1.489 176.199 174.700 0.017 0.000 1.035 36 T CA 1.091 63.222 62.100 0.051 0.000 1.142 36 T CB -0.042 68.848 68.868 0.037 0.000 0.869 36 T HN 0.118 nan 8.240 nan 0.000 0.442 37 M N 2.123 121.694 119.600 -0.048 0.000 2.476 37 M HA 0.065 4.545 4.480 0.000 0.000 0.262 37 M C 2.196 178.310 176.300 -0.309 0.000 1.079 37 M CA 0.904 56.182 55.300 -0.035 0.000 1.104 37 M CB -1.107 31.602 32.600 0.182 0.000 1.409 37 M HN 0.367 nan 8.290 nan 0.000 0.467 38 R N -0.601 119.332 120.500 -0.944 0.000 2.152 38 R HA -0.148 4.192 4.340 0.000 0.000 0.232 38 R C 1.624 177.554 176.300 -0.616 0.000 1.117 38 R CA 1.290 56.577 56.100 -1.355 0.000 0.981 38 R CB -0.931 28.346 30.300 -1.705 0.000 0.870 38 R HN 0.427 nan 8.270 nan 0.000 0.451 39 H N 0.741 119.614 119.070 -0.328 0.000 2.423 39 H HA 0.065 4.621 4.556 0.000 0.000 0.297 39 H C 2.158 177.402 175.328 -0.140 0.000 1.075 39 H CA 1.527 57.466 56.048 -0.182 0.000 1.342 39 H CB 0.079 29.760 29.762 -0.136 0.000 1.395 39 H HN 0.474 nan 8.280 nan 0.000 0.530 40 A N 0.928 123.730 122.820 -0.031 0.000 1.898 40 A HA -0.152 4.168 4.320 0.000 0.000 0.214 40 A C 2.198 179.715 177.584 -0.112 0.000 1.183 40 A CA 1.555 53.555 52.037 -0.061 0.000 0.622 40 A CB -0.352 18.629 19.000 -0.031 0.000 0.824 40 A HN 0.387 nan 8.150 nan 0.000 0.444 41 D N 0.009 120.374 120.400 -0.058 0.000 2.097 41 D HA -0.068 4.572 4.640 0.000 0.000 0.195 41 D C 1.999 178.301 176.300 0.003 0.000 0.989 41 D CA 1.783 55.798 54.000 0.024 0.000 0.827 41 D CB -0.186 40.799 40.800 0.309 0.000 0.966 41 D HN 0.315 nan 8.370 nan 0.000 0.456 42 A N 0.519 123.324 122.820 -0.026 0.000 1.902 42 A HA -0.114 4.206 4.320 0.000 0.000 0.217 42 A C 2.246 179.820 177.584 -0.018 0.000 1.181 42 A CA 1.145 53.179 52.037 -0.006 0.000 0.623 42 A CB -0.868 18.106 19.000 -0.043 0.000 0.818 42 A HN 0.441 nan 8.150 nan 0.000 0.443 43 L N -0.244 120.937 121.223 -0.070 0.000 2.056 43 L HA -0.068 4.272 4.340 0.000 0.000 0.207 43 L C 2.298 179.063 176.870 -0.175 0.000 1.078 43 L CA 1.676 56.436 54.840 -0.133 0.000 0.749 43 L CB -0.903 41.038 42.059 -0.197 0.000 0.901 43 L HN 0.445 nan 8.230 nan 0.000 0.433 44 L N -0.710 120.386 121.223 -0.211 0.000 2.056 44 L HA -0.208 4.132 4.340 0.000 0.000 0.207 44 L C 2.438 179.277 176.870 -0.052 0.000 1.078 44 L CA 1.606 56.306 54.840 -0.234 0.000 0.749 44 L CB -0.890 40.829 42.059 -0.567 0.000 0.901 44 L HN 0.230 nan 8.230 nan 0.000 0.433 45 T N -0.989 113.603 114.554 0.063 0.000 2.746 45 T HA -0.242 4.108 4.350 0.000 0.000 0.267 45 T C 1.782 176.526 174.700 0.072 0.000 1.039 45 T CA 1.450 63.647 62.100 0.163 0.000 1.142 45 T CB -0.123 68.857 68.868 0.186 0.000 0.866 45 T HN 0.358 nan 8.240 nan 0.000 0.444 46 E N 0.568 120.790 120.200 0.036 0.000 2.110 46 E HA -0.074 4.276 4.350 0.000 0.000 0.193 46 E C 1.613 178.230 176.600 0.028 0.000 0.988 46 E CA 0.812 57.240 56.400 0.047 0.000 0.804 46 E CB -0.118 29.621 29.700 0.065 0.000 0.745 46 E HN 0.440 nan 8.360 nan 0.000 0.458 47 L N 0.455 121.657 121.223 -0.036 0.000 2.612 47 L HA 0.092 4.432 4.340 0.000 0.000 0.230 47 L C -0.046 176.817 176.870 -0.011 0.000 1.140 47 L CA 0.241 55.053 54.840 -0.048 0.000 0.896 47 L CB -0.174 41.799 42.059 -0.143 0.000 1.065 47 L HN 0.136 nan 8.230 nan 0.000 0.447 48 E N 0.492 120.704 120.200 0.020 0.000 2.416 48 E HA -0.208 4.142 4.350 0.000 0.000 0.249 48 E C -0.259 176.365 176.600 0.040 0.000 1.124 48 E CA 0.228 56.650 56.400 0.037 0.000 0.732 48 E CB -1.363 28.354 29.700 0.028 0.000 1.286 48 E HN 0.449 nan 8.360 nan 0.000 0.394 49 I N 0.943 121.548 120.570 0.059 0.000 2.328 49 I HA 0.256 4.426 4.170 0.000 0.000 0.287 49 I C -2.147 174.087 176.117 0.195 0.000 1.012 49 I CA -2.299 59.044 61.300 0.071 0.000 1.195 49 I CB 0.956 38.961 38.000 0.008 0.000 1.350 49 I HN -0.199 nan 8.210 nan 0.000 0.464 50 P HA 0.061 nan 4.420 nan 0.000 0.267 50 P C -1.000 176.403 177.300 0.172 0.000 1.205 50 P CA 0.529 63.690 63.100 0.102 0.000 0.765 50 P CB 0.310 32.038 31.700 0.047 0.000 0.828 51 H N 0.855 119.944 119.070 0.031 0.000 2.990 51 H HA 0.503 5.059 4.556 0.000 0.000 0.336 51 H C -1.226 174.132 175.328 0.051 0.000 1.306 51 H CA -1.061 55.014 56.048 0.045 0.000 1.118 51 H CB 1.519 31.310 29.762 0.048 0.000 1.856 51 H HN 0.440 nan 8.280 nan 0.000 0.538 52 E N 0.888 121.166 120.200 0.130 0.000 2.227 52 E HA 0.580 4.930 4.350 0.000 0.000 0.268 52 E C -1.167 175.521 176.600 0.147 0.000 0.907 52 E CA -1.185 55.257 56.400 0.069 0.000 0.786 52 E CB 2.435 32.191 29.700 0.093 0.000 1.191 52 E HN 0.505 nan 8.360 nan 0.000 0.411 53 T N 2.805 117.401 114.554 0.069 0.000 2.847 53 T HA 0.470 4.820 4.350 0.000 0.000 0.291 53 T C -0.476 174.181 174.700 -0.073 0.000 0.998 53 T CA -0.557 61.572 62.100 0.049 0.000 0.967 53 T CB 0.350 69.256 68.868 0.063 0.000 0.954 53 T HN 0.359 nan 8.240 nan 0.000 0.441 54 L N 2.596 123.763 121.223 -0.093 0.000 2.303 54 L HA 0.681 5.021 4.340 0.000 0.000 0.256 54 L C -0.793 175.981 176.870 -0.160 0.000 1.034 54 L CA -1.343 53.405 54.840 -0.154 0.000 0.832 54 L CB 2.221 44.166 42.059 -0.190 0.000 1.403 54 L HN 0.491 nan 8.230 nan 0.000 0.419 55 I N 1.686 122.164 120.570 -0.153 0.000 2.339 55 I HA 0.484 4.654 4.170 0.000 0.000 0.290 55 I C -1.058 174.988 176.117 -0.118 0.000 0.994 55 I CA -0.630 60.601 61.300 -0.115 0.000 1.191 55 I CB 1.790 39.731 38.000 -0.098 0.000 1.343 55 I HN 0.130 nan 8.210 nan 0.000 0.458 56 V N 4.666 124.516 119.914 -0.107 0.000 2.668 56 V HA 0.302 4.422 4.120 0.000 0.000 0.304 56 V C -0.379 175.695 176.094 -0.032 0.000 1.071 56 V CA -0.574 61.672 62.300 -0.090 0.000 0.894 56 V CB 2.035 33.760 31.823 -0.163 0.000 1.008 56 V HN 0.734 nan 8.190 nan 0.000 0.425 57 S N 2.800 118.498 115.700 -0.003 0.000 2.451 57 S HA 0.697 5.167 4.470 0.000 0.000 0.301 57 S C 1.044 175.680 174.600 0.061 0.000 1.116 57 S CA 0.234 58.448 58.200 0.023 0.000 1.093 57 S CB 1.815 65.024 63.200 0.016 0.000 1.017 57 S HN 1.061 nan 8.310 nan 0.000 0.482 58 A N 4.964 127.838 122.820 0.089 0.000 1.897 58 A HA -0.017 4.303 4.320 0.000 0.000 0.215 58 A C 1.904 179.571 177.584 0.140 0.000 1.181 58 A CA 1.087 53.211 52.037 0.146 0.000 0.620 58 A CB -0.539 18.567 19.000 0.177 0.000 0.821 58 A HN 0.842 nan 8.150 nan 0.000 0.443 59 N N -0.436 118.331 118.700 0.112 0.000 2.300 59 N HA -0.042 4.698 4.740 0.000 0.000 0.179 59 N C 1.675 177.227 175.510 0.070 0.000 1.016 59 N CA 1.040 54.153 53.050 0.104 0.000 0.876 59 N CB -0.199 38.335 38.487 0.078 0.000 0.979 59 N HN 0.509 nan 8.380 nan 0.000 0.432 60 R N -0.206 120.325 120.500 0.051 0.000 2.254 60 R HA 0.107 4.447 4.340 0.000 0.000 0.193 60 R C 0.354 176.673 176.300 0.033 0.000 0.929 60 R CA 0.707 56.828 56.100 0.035 0.000 1.038 60 R CB 0.528 30.840 30.300 0.020 0.000 1.009 60 R HN 0.147 nan 8.270 nan 0.000 0.512 61 T N -1.994 112.583 114.554 0.039 0.000 3.732 61 T HA 0.240 4.590 4.350 0.000 0.000 0.234 61 T C -2.140 172.590 174.700 0.050 0.000 1.146 61 T CA -1.481 60.637 62.100 0.029 0.000 1.454 61 T CB 1.174 70.047 68.868 0.009 0.000 0.910 61 T HN -0.152 nan 8.240 nan 0.000 0.640 62 P HA -0.105 nan 4.420 nan 0.000 0.215 62 P C 0.760 178.096 177.300 0.059 0.000 1.153 62 P CA 1.232 64.409 63.100 0.129 0.000 0.853 62 P CB 0.282 32.073 31.700 0.151 0.000 0.788 63 D N -0.494 119.911 120.400 0.008 0.000 2.144 63 D HA -0.125 4.515 4.640 0.000 0.000 0.200 63 D C 2.229 178.476 176.300 -0.089 0.000 0.978 63 D CA 0.772 54.733 54.000 -0.064 0.000 0.833 63 D CB -0.555 40.221 40.800 -0.039 0.000 0.961 63 D HN 0.209 nan 8.370 nan 0.000 0.470 64 R N 0.340 120.818 120.500 -0.036 0.000 2.081 64 R HA -0.127 4.213 4.340 0.000 0.000 0.235 64 R C 2.200 178.493 176.300 -0.010 0.000 1.131 64 R CA 0.739 56.825 56.100 -0.023 0.000 0.960 64 R CB -0.296 29.997 30.300 -0.012 0.000 0.856 64 R HN 0.109 nan 8.270 nan 0.000 0.436 65 L N 0.773 121.999 121.223 0.004 0.000 2.056 65 L HA -0.023 4.317 4.340 0.000 0.000 0.207 65 L C 2.271 179.092 176.870 -0.081 0.000 1.078 65 L CA 2.103 56.986 54.840 0.072 0.000 0.749 65 L CB -0.800 41.382 42.059 0.204 0.000 0.901 65 L HN 0.223 nan 8.230 nan 0.000 0.433 66 A N -0.559 121.970 122.820 -0.484 0.000 1.883 66 A HA -0.251 4.069 4.320 0.000 0.000 0.217 66 A C 2.019 179.228 177.584 -0.624 0.000 1.186 66 A CA 2.055 53.344 52.037 -1.247 0.000 0.624 66 A CB -0.966 17.266 19.000 -1.280 0.000 0.822 66 A HN 0.547 nan 8.150 nan 0.000 0.444 67 D N -1.779 118.428 120.400 -0.322 0.000 2.097 67 D HA -0.164 4.476 4.640 0.000 0.000 0.195 67 D C 1.730 177.973 176.300 -0.094 0.000 0.989 67 D CA 1.658 55.550 54.000 -0.180 0.000 0.827 67 D CB -0.525 40.218 40.800 -0.095 0.000 0.966 67 D HN 0.602 nan 8.370 nan 0.000 0.456 68 Y N 1.534 121.761 120.300 -0.121 0.000 2.114 68 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 68 Y C 2.331 178.216 175.900 -0.025 0.000 1.143 68 Y CA 1.982 60.051 58.100 -0.052 0.000 1.135 68 Y CB -0.384 38.066 38.460 -0.018 0.000 0.980 68 Y HN -0.045 nan 8.280 nan 0.000 0.499 69 A N 0.312 123.201 122.820 0.116 0.000 1.930 69 A HA -0.167 4.153 4.320 0.000 0.000 0.217 69 A C 2.257 179.855 177.584 0.023 0.000 1.175 69 A CA 1.716 53.831 52.037 0.129 0.000 0.627 69 A CB -0.580 18.637 19.000 0.362 0.000 0.815 69 A HN 0.534 nan 8.150 nan 0.000 0.443 70 R N -0.588 119.868 120.500 -0.074 0.000 2.092 70 R HA -0.082 4.258 4.340 0.000 0.000 0.231 70 R C 2.098 178.349 176.300 -0.082 0.000 1.119 70 R CA 1.776 57.832 56.100 -0.073 0.000 0.970 70 R CB -0.461 29.739 30.300 -0.167 0.000 0.864 70 R HN 0.712 nan 8.270 nan 0.000 0.440 71 T N -2.604 111.869 114.554 -0.134 0.000 3.107 71 T HA 0.283 4.633 4.350 0.000 0.000 0.249 71 T C 1.833 176.426 174.700 -0.178 0.000 1.096 71 T CA 0.378 62.396 62.100 -0.138 0.000 1.012 71 T CB 0.423 69.208 68.868 -0.138 0.000 0.977 71 T HN 0.158 nan 8.240 nan 0.000 0.527 72 A N 2.327 125.006 122.820 -0.235 0.000 1.869 72 A HA 0.100 4.420 4.320 0.000 0.000 0.218 72 A C 2.819 180.328 177.584 -0.124 0.000 1.203 72 A CA 2.228 54.112 52.037 -0.255 0.000 0.638 72 A CB -1.583 17.288 19.000 -0.217 0.000 0.831 72 A HN 0.780 nan 8.150 nan 0.000 0.450 73 A N 0.520 123.297 122.820 -0.071 0.000 1.883 73 A HA -0.220 4.100 4.320 0.000 0.000 0.217 73 A C 1.993 179.552 177.584 -0.042 0.000 1.186 73 A CA 1.975 53.989 52.037 -0.039 0.000 0.624 73 A CB -0.780 18.207 19.000 -0.021 0.000 0.822 73 A HN 0.830 nan 8.150 nan 0.000 0.444 74 E N -0.503 119.667 120.200 -0.050 0.000 2.268 74 E HA -0.135 4.215 4.350 0.000 0.000 0.195 74 E C 1.701 178.273 176.600 -0.047 0.000 0.995 74 E CA 0.763 57.137 56.400 -0.043 0.000 0.836 74 E CB -0.249 29.424 29.700 -0.044 0.000 0.763 74 E HN 0.579 nan 8.360 nan 0.000 0.491 75 R N 0.010 120.470 120.500 -0.065 0.000 2.313 75 R HA 0.097 4.437 4.340 0.000 0.000 0.199 75 R C 0.960 177.237 176.300 -0.038 0.000 0.958 75 R CA 0.522 56.586 56.100 -0.061 0.000 1.047 75 R CB 0.396 30.638 30.300 -0.097 0.000 0.955 75 R HN 0.458 nan 8.270 nan 0.000 0.481 76 G N 0.755 109.538 108.800 -0.029 0.000 2.195 76 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 76 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 76 G C 0.195 175.100 174.900 0.008 0.000 0.984 76 G CA -0.397 44.699 45.100 -0.006 0.000 0.633 76 G HN 0.157 nan 8.290 nan 0.000 0.525 77 L N 0.307 121.526 121.223 -0.006 0.000 2.483 77 L HA 0.305 4.645 4.340 0.000 0.000 0.276 77 L C 1.347 178.238 176.870 0.035 0.000 1.213 77 L CA 0.021 54.873 54.840 0.018 0.000 0.843 77 L CB 0.517 42.572 42.059 -0.006 0.000 1.107 77 L HN 0.113 nan 8.230 nan 0.000 0.487 78 N N 0.364 119.103 118.700 0.066 0.000 2.445 78 N HA 0.170 4.910 4.740 0.000 0.000 0.204 78 N C -0.799 174.761 175.510 0.084 0.000 1.098 78 N CA 0.275 53.377 53.050 0.087 0.000 0.859 78 N CB 0.961 39.541 38.487 0.154 0.000 1.249 78 N HN 0.254 nan 8.380 nan 0.000 0.462 79 V N 1.181 121.143 119.914 0.079 0.000 2.808 79 V HA 0.478 4.598 4.120 0.000 0.000 0.308 79 V C -1.234 174.910 176.094 0.084 0.000 1.099 79 V CA -0.841 61.502 62.300 0.072 0.000 0.920 79 V CB 2.512 34.369 31.823 0.056 0.000 1.014 79 V HN -0.139 nan 8.190 nan 0.000 0.425 80 I N 4.664 125.289 120.570 0.092 0.000 2.406 80 I HA 0.512 4.682 4.170 0.000 0.000 0.290 80 I C -0.345 175.829 176.117 0.094 0.000 0.999 80 I CA -0.122 61.253 61.300 0.125 0.000 1.124 80 I CB 1.699 39.800 38.000 0.169 0.000 1.289 80 I HN 0.404 nan 8.210 nan 0.000 0.441 81 I N 5.682 126.305 120.570 0.088 0.000 2.330 81 I HA 0.656 4.826 4.170 0.000 0.000 0.289 81 I C -0.096 176.062 176.117 0.068 0.000 1.001 81 I CA -0.470 60.866 61.300 0.060 0.000 1.193 81 I CB 1.356 39.378 38.000 0.036 0.000 1.345 81 I HN 0.654 nan 8.210 nan 0.000 0.461 82 A N 5.020 127.877 122.820 0.061 0.000 2.318 82 A HA 0.823 5.143 4.320 0.000 0.000 0.317 82 A C -0.071 177.541 177.584 0.047 0.000 1.159 82 A CA -0.510 51.561 52.037 0.056 0.000 0.799 82 A CB 1.220 20.260 19.000 0.066 0.000 1.194 82 A HN 0.777 nan 8.150 nan 0.000 0.479 83 G N 0.500 109.329 108.800 0.048 0.000 2.415 83 G HA2 0.797 4.757 3.960 0.000 0.000 0.327 83 G HA3 0.797 4.757 3.960 0.000 0.000 0.327 83 G C -0.459 174.463 174.900 0.037 0.000 1.182 83 G CA 0.077 45.203 45.100 0.044 0.000 0.924 83 G HN 1.782 nan 8.290 nan 0.000 0.470 84 A N 0.592 123.426 122.820 0.024 0.000 2.605 84 A HA 0.937 5.257 4.320 0.000 0.000 0.294 84 A C -0.199 177.383 177.584 -0.004 0.000 1.062 84 A CA -0.053 51.989 52.037 0.009 0.000 0.682 84 A CB 1.473 20.475 19.000 0.003 0.000 1.278 84 A HN 1.772 nan 8.150 nan 0.000 0.410 85 G N -0.907 107.883 108.800 -0.017 0.000 2.630 85 G HA2 0.835 4.795 3.960 0.000 0.000 0.296 85 G HA3 0.835 4.795 3.960 0.000 0.000 0.296 85 G C 0.596 175.466 174.900 -0.049 0.000 1.285 85 G CA 0.260 45.346 45.100 -0.023 0.000 0.958 85 G HN 2.470 nan 8.290 nan 0.000 0.479 86 G N -0.076 108.697 108.800 -0.045 0.000 2.531 86 G HA2 0.223 4.183 3.960 0.000 0.000 0.274 86 G HA3 0.223 4.183 3.960 0.000 0.000 0.274 86 G C 0.908 175.749 174.900 -0.098 0.000 1.159 86 G CA 0.604 45.669 45.100 -0.059 0.000 0.969 86 G HN 2.129 nan 8.290 nan 0.000 0.554 87 A N 0.804 123.526 122.820 -0.163 0.000 3.037 87 A HA 0.712 5.032 4.320 0.000 0.000 0.272 87 A C 0.976 178.208 177.584 -0.586 0.000 1.723 87 A CA 1.442 53.299 52.037 -0.300 0.000 1.413 87 A CB -0.987 17.840 19.000 -0.290 0.000 1.112 87 A HN 2.358 nan 8.150 nan 0.000 0.606 88 A N 1.290 123.943 122.820 -0.277 0.000 2.489 88 A HA 0.350 4.670 4.320 0.000 0.000 0.289 88 A C 0.532 178.084 177.584 -0.054 0.000 1.216 88 A CA 0.087 52.022 52.037 -0.170 0.000 0.883 88 A CB -0.647 18.324 19.000 -0.048 0.000 1.110 88 A HN 0.887 nan 8.150 nan 0.000 0.523 89 H N 2.157 121.237 119.070 0.016 0.000 2.874 89 H HA 0.048 4.604 4.556 0.000 0.000 0.264 89 H C 1.634 176.976 175.328 0.024 0.000 1.007 89 H CA 0.011 56.066 56.048 0.012 0.000 1.207 89 H CB 0.390 30.158 29.762 0.010 0.000 1.487 89 H HN 0.626 nan 8.280 nan 0.000 0.505 90 L N 2.544 123.845 121.223 0.129 0.000 1.990 90 L HA -0.077 4.263 4.340 0.000 0.000 0.213 90 L C -0.995 175.937 176.870 0.103 0.000 1.072 90 L CA 1.964 56.869 54.840 0.108 0.000 0.755 90 L CB -0.852 41.247 42.059 0.067 0.000 0.889 90 L HN 0.069 nan 8.230 nan 0.000 0.432 91 P HA -0.089 nan 4.420 nan 0.000 0.215 91 P C 1.641 178.979 177.300 0.064 0.000 1.157 91 P CA 1.856 65.000 63.100 0.073 0.000 0.863 91 P CB -0.430 31.303 31.700 0.056 0.000 0.787 92 G N -0.682 108.149 108.800 0.051 0.000 2.418 92 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 92 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 92 G C 1.430 176.308 174.900 -0.036 0.000 1.158 92 G CA 0.924 46.029 45.100 0.008 0.000 0.771 92 G HN 0.099 nan 8.290 nan 0.000 0.545 93 M N 0.173 119.759 119.600 -0.022 0.000 2.254 93 M HA 0.037 4.517 4.480 0.000 0.000 0.265 93 M C 2.650 178.955 176.300 0.009 0.000 1.066 93 M CA 0.325 55.551 55.300 -0.123 0.000 1.123 93 M CB -1.422 31.154 32.600 -0.039 0.000 1.388 93 M HN 0.396 nan 8.290 nan 0.000 0.425 94 C N 0.686 120.081 119.300 0.159 0.000 2.429 94 C HA -0.044 4.416 4.460 0.000 0.000 0.277 94 C C 2.914 178.014 174.990 0.183 0.000 1.262 94 C CA 1.372 60.548 59.018 0.263 0.000 1.733 94 C CB -1.103 26.770 27.740 0.221 0.000 2.010 94 C HN 0.586 nan 8.230 nan 0.000 0.483 95 A N 0.103 122.974 122.820 0.085 0.000 2.019 95 A HA 0.149 4.469 4.320 0.000 0.000 0.219 95 A C 2.397 179.979 177.584 -0.003 0.000 1.164 95 A CA 1.940 54.005 52.037 0.046 0.000 0.644 95 A CB -0.900 18.111 19.000 0.020 0.000 0.805 95 A HN 0.852 nan 8.150 nan 0.000 0.449 96 A N -1.802 120.957 122.820 -0.102 0.000 1.969 96 A HA -0.093 4.227 4.320 0.000 0.000 0.218 96 A C 1.818 179.276 177.584 -0.209 0.000 1.169 96 A CA 1.109 52.993 52.037 -0.255 0.000 0.635 96 A CB -0.496 18.184 19.000 -0.533 0.000 0.810 96 A HN 0.768 nan 8.150 nan 0.000 0.445 97 W N -0.805 120.509 121.300 0.024 0.000 3.177 97 W HA 0.277 4.937 4.660 0.000 0.000 0.309 97 W C 0.625 177.152 176.519 0.013 0.000 1.224 97 W CA 0.504 57.860 57.345 0.020 0.000 1.718 97 W CB -0.246 29.231 29.460 0.029 0.000 1.078 97 W HN 0.217 nan 8.180 nan 0.000 0.618 98 T N 0.224 114.901 114.554 0.206 0.000 2.907 98 T HA 0.372 4.722 4.350 0.000 0.000 0.292 98 T C 0.866 175.612 174.700 0.076 0.000 1.043 98 T CA -0.425 61.750 62.100 0.124 0.000 1.003 98 T CB 1.637 70.570 68.868 0.109 0.000 1.084 98 T HN -0.270 nan 8.240 nan 0.000 0.483 99 R N 2.348 122.880 120.500 0.053 0.000 2.300 99 R HA 0.319 4.659 4.340 0.000 0.000 0.199 99 R C 0.568 176.887 176.300 0.032 0.000 0.920 99 R CA -0.004 56.116 56.100 0.034 0.000 1.046 99 R CB -0.843 29.471 30.300 0.023 0.000 0.984 99 R HN 0.535 nan 8.270 nan 0.000 0.493 100 L N 3.746 124.992 121.223 0.038 0.000 2.467 100 L HA 0.162 4.502 4.340 0.000 0.000 0.270 100 L C -1.688 175.210 176.870 0.047 0.000 1.205 100 L CA -1.681 53.183 54.840 0.040 0.000 0.828 100 L CB 0.029 42.114 42.059 0.044 0.000 1.101 100 L HN -0.143 nan 8.230 nan 0.000 0.479 101 P HA 0.083 nan 4.420 nan 0.000 0.271 101 P C -0.925 176.407 177.300 0.053 0.000 1.220 101 P CA -0.084 63.043 63.100 0.045 0.000 0.768 101 P CB 1.141 32.868 31.700 0.045 0.000 0.848 102 V N 5.254 125.199 119.914 0.051 0.000 2.417 102 V HA 0.321 4.441 4.120 0.000 0.000 0.291 102 V C 0.479 176.600 176.094 0.045 0.000 1.024 102 V CA -0.669 61.666 62.300 0.059 0.000 0.861 102 V CB 1.470 33.334 31.823 0.069 0.000 0.985 102 V HN 0.384 nan 8.190 nan 0.000 0.436 103 L N 4.312 125.561 121.223 0.044 0.000 2.317 103 L HA 0.816 5.156 4.340 0.000 0.000 0.281 103 L C 0.648 177.538 176.870 0.033 0.000 1.024 103 L CA -0.371 54.487 54.840 0.030 0.000 0.810 103 L CB 1.679 43.750 42.059 0.019 0.000 1.240 103 L HN 0.734 nan 8.230 nan 0.000 0.427 104 G N 1.959 110.775 108.800 0.026 0.000 2.415 104 G HA2 0.595 4.555 3.960 0.000 0.000 0.327 104 G HA3 0.595 4.555 3.960 0.000 0.000 0.327 104 G C -1.098 173.813 174.900 0.019 0.000 1.182 104 G CA -0.364 44.753 45.100 0.028 0.000 0.924 104 G HN 0.291 nan 8.290 nan 0.000 0.470 105 V N 3.753 123.680 119.914 0.021 0.000 2.350 105 V HA 0.320 4.440 4.120 0.000 0.000 0.285 105 V C -2.236 173.866 176.094 0.013 0.000 1.014 105 V CA -1.625 60.683 62.300 0.013 0.000 0.831 105 V CB 2.062 33.894 31.823 0.015 0.000 1.000 105 V HN 0.574 nan 8.190 nan 0.000 0.433 106 P HA 0.201 nan 4.420 nan 0.000 0.276 106 P C -0.358 176.942 177.300 0.001 0.000 1.264 106 P CA -0.024 63.078 63.100 0.003 0.000 0.769 106 P CB 0.808 32.509 31.700 0.001 0.000 0.840 107 V N 3.952 123.869 119.914 0.004 0.000 2.530 107 V HA 0.071 4.191 4.120 0.000 0.000 0.282 107 V C 0.961 177.055 176.094 0.000 0.000 1.048 107 V CA -0.379 61.925 62.300 0.006 0.000 0.997 107 V CB 0.535 32.367 31.823 0.015 0.000 0.987 107 V HN 0.554 nan 8.190 nan 0.000 0.477 108 E N 3.114 123.313 120.200 -0.001 0.000 2.415 108 E HA 0.133 4.483 4.350 0.000 0.000 0.263 108 E C 0.111 176.710 176.600 -0.002 0.000 0.995 108 E CA -0.198 56.199 56.400 -0.004 0.000 0.915 108 E CB 0.598 30.294 29.700 -0.006 0.000 0.951 108 E HN 0.867 nan 8.360 nan 0.000 0.449 109 S N 3.700 119.398 115.700 -0.004 0.000 2.608 109 S HA 0.270 4.740 4.470 0.000 0.000 0.291 109 S C 0.887 175.486 174.600 -0.002 0.000 1.146 109 S CA -0.882 57.316 58.200 -0.004 0.000 1.043 109 S CB 2.112 65.307 63.200 -0.008 0.000 1.037 109 S HN 0.752 nan 8.310 nan 0.000 0.520 110 R N 1.080 121.579 120.500 -0.001 0.000 2.096 110 R HA -0.123 4.217 4.340 0.000 0.000 0.229 110 R C 2.191 178.490 176.300 -0.001 0.000 1.134 110 R CA 1.829 57.929 56.100 -0.000 0.000 0.917 110 R CB -1.144 29.156 30.300 0.001 0.000 0.832 110 R HN 0.830 nan 8.270 nan 0.000 0.430 111 A N 1.028 123.847 122.820 -0.001 0.000 1.840 111 A HA -0.016 4.304 4.320 0.000 0.000 0.214 111 A C 2.088 179.671 177.584 -0.002 0.000 1.198 111 A CA 1.140 53.176 52.037 -0.001 0.000 0.608 111 A CB -0.435 18.565 19.000 -0.001 0.000 0.839 111 A HN 0.402 nan 8.150 nan 0.000 0.443 112 L N -0.692 120.529 121.223 -0.003 0.000 2.627 112 L HA 0.052 4.392 4.340 0.000 0.000 0.232 112 L C 0.045 176.913 176.870 -0.003 0.000 1.150 112 L CA -0.110 54.728 54.840 -0.003 0.000 0.917 112 L CB -0.158 41.899 42.059 -0.003 0.000 1.104 112 L HN 0.263 nan 8.230 nan 0.000 0.445 113 K N 0.453 120.851 120.400 -0.004 0.000 2.960 113 K HA -0.262 4.059 4.320 0.000 0.000 0.259 113 K C 1.101 177.698 176.600 -0.006 0.000 1.025 113 K CA 0.815 57.099 56.287 -0.005 0.000 0.756 113 K CB -2.270 30.227 32.500 -0.005 0.000 1.221 113 K HN 0.685 nan 8.250 nan 0.000 0.483 114 G N -0.757 108.040 108.800 -0.006 0.000 2.175 114 G HA2 -0.357 3.603 3.960 0.000 0.000 0.244 114 G HA3 -0.357 3.603 3.960 0.000 0.000 0.244 114 G C 0.856 175.753 174.900 -0.005 0.000 0.982 114 G CA 0.422 45.518 45.100 -0.006 0.000 0.641 114 G HN 0.194 nan 8.290 nan 0.000 0.527 115 M N 1.338 120.935 119.600 -0.004 0.000 2.254 115 M HA 0.030 4.510 4.480 0.000 0.000 0.265 115 M C 2.334 178.634 176.300 -0.000 0.000 1.066 115 M CA 2.221 57.520 55.300 -0.002 0.000 1.123 115 M CB -0.901 31.698 32.600 -0.001 0.000 1.388 115 M HN 0.525 nan 8.290 nan 0.000 0.425 116 D N -0.578 119.820 120.400 -0.003 0.000 2.117 116 D HA -0.079 4.561 4.640 0.000 0.000 0.198 116 D C 1.752 178.048 176.300 -0.006 0.000 0.982 116 D CA 1.392 55.390 54.000 -0.003 0.000 0.828 116 D CB -0.803 39.992 40.800 -0.008 0.000 0.967 116 D HN 0.178 nan 8.370 nan 0.000 0.464 117 S N 0.382 116.076 115.700 -0.011 0.000 2.356 117 S HA -0.108 4.362 4.470 0.000 0.000 0.223 117 S C 1.809 176.409 174.600 0.000 0.000 1.032 117 S CA 0.844 59.037 58.200 -0.012 0.000 1.005 117 S CB -0.489 62.705 63.200 -0.011 0.000 0.867 117 S HN 0.244 nan 8.310 nan 0.000 0.449 118 L N 2.073 123.297 121.223 0.002 0.000 1.994 118 L HA -0.017 4.323 4.340 0.000 0.000 0.208 118 L C 2.015 178.891 176.870 0.011 0.000 1.071 118 L CA 1.702 56.545 54.840 0.005 0.000 0.745 118 L CB -0.759 41.302 42.059 0.002 0.000 0.892 118 L HN 0.282 nan 8.230 nan 0.000 0.431 119 L N -1.180 120.050 121.223 0.011 0.000 2.083 119 L HA -0.164 4.176 4.340 0.000 0.000 0.209 119 L C 2.409 179.296 176.870 0.028 0.000 1.083 119 L CA 1.251 56.101 54.840 0.016 0.000 0.752 119 L CB -0.732 41.336 42.059 0.014 0.000 0.899 119 L HN 0.241 nan 8.230 nan 0.000 0.433 120 S N -0.242 115.480 115.700 0.036 0.000 2.423 120 S HA -0.041 4.429 4.470 0.000 0.000 0.231 120 S C 1.833 176.478 174.600 0.075 0.000 1.014 120 S CA 0.806 59.049 58.200 0.071 0.000 0.965 120 S CB 0.047 63.285 63.200 0.063 0.000 0.785 120 S HN 0.238 nan 8.310 nan 0.000 0.495 121 I N -0.175 120.421 120.570 0.044 0.000 2.512 121 I HA 0.104 4.274 4.170 0.000 0.000 0.247 121 I C 2.279 178.412 176.117 0.026 0.000 1.094 121 I CA 0.643 61.966 61.300 0.039 0.000 1.427 121 I CB -1.324 36.692 38.000 0.028 0.000 1.149 121 I HN 0.149 nan 8.210 nan 0.000 0.438 122 V N 1.166 121.092 119.914 0.019 0.000 2.667 122 V HA -0.102 4.018 4.120 0.000 0.000 0.252 122 V C 1.600 177.699 176.094 0.010 0.000 1.065 122 V CA 1.221 63.528 62.300 0.013 0.000 1.083 122 V CB -0.338 31.491 31.823 0.009 0.000 0.692 122 V HN 0.411 nan 8.190 nan 0.000 0.468 123 Q N 0.600 120.407 119.800 0.011 0.000 2.404 123 Q HA 0.191 4.531 4.340 0.000 0.000 0.272 123 Q C 0.078 176.078 176.000 0.000 0.000 0.939 123 Q CA 0.023 55.830 55.803 0.006 0.000 0.945 123 Q CB -0.118 28.624 28.738 0.008 0.000 1.195 123 Q HN 0.462 nan 8.270 nan 0.000 0.415 124 M N 2.369 121.969 119.600 -0.001 0.000 2.245 124 M HA 0.157 4.637 4.480 0.000 0.000 0.344 124 M C -1.657 174.633 176.300 -0.016 0.000 1.170 124 M CA -1.665 53.628 55.300 -0.011 0.000 1.135 124 M CB -0.349 32.245 32.600 -0.010 0.000 1.574 124 M HN 0.040 nan 8.290 nan 0.000 0.452 125 P HA 0.162 nan 4.420 nan 0.000 0.272 125 P C 0.001 177.288 177.300 -0.023 0.000 1.230 125 P CA -0.368 62.716 63.100 -0.026 0.000 0.788 125 P CB 0.220 31.899 31.700 -0.036 0.000 0.949 126 G N -0.203 108.586 108.800 -0.019 0.000 2.272 126 G HA2 0.328 4.288 3.960 0.000 0.000 0.247 126 G HA3 0.328 4.288 3.960 0.000 0.000 0.247 126 G C 0.968 175.856 174.900 -0.019 0.000 1.272 126 G CA 0.311 45.402 45.100 -0.015 0.000 0.921 126 G HN 0.917 nan 8.290 nan 0.000 0.495 127 G N 0.149 108.939 108.800 -0.017 0.000 2.253 127 G HA2 -0.144 3.816 3.960 0.000 0.000 0.209 127 G HA3 -0.144 3.816 3.960 0.000 0.000 0.209 127 G C 0.105 174.991 174.900 -0.023 0.000 0.997 127 G CA 0.156 45.244 45.100 -0.019 0.000 0.640 127 G HN 1.561 nan 8.290 nan 0.000 0.496 128 V N 2.389 122.287 119.914 -0.026 0.000 2.380 128 V HA 0.445 4.565 4.120 0.000 0.000 0.268 128 V C -2.329 173.754 176.094 -0.017 0.000 1.008 128 V CA -1.332 60.951 62.300 -0.029 0.000 0.823 128 V CB 1.545 33.336 31.823 -0.053 0.000 1.053 128 V HN 0.167 nan 8.190 nan 0.000 0.446 129 P HA 0.473 nan 4.420 nan 0.000 0.277 129 P C -0.809 176.496 177.300 0.009 0.000 1.240 129 P CA -0.301 62.800 63.100 0.002 0.000 0.798 129 P CB 1.461 33.164 31.700 0.006 0.000 0.979 130 V N 1.950 121.871 119.914 0.011 0.000 2.577 130 V HA 0.423 4.543 4.120 0.000 0.000 0.294 130 V C 0.384 176.488 176.094 0.016 0.000 1.052 130 V CA -0.674 61.637 62.300 0.018 0.000 0.891 130 V CB 1.785 33.620 31.823 0.021 0.000 1.017 130 V HN 0.748 nan 8.190 nan 0.000 0.436 131 G N 3.014 111.824 108.800 0.018 0.000 2.372 131 G HA2 0.440 4.400 3.960 0.000 0.000 0.286 131 G HA3 0.440 4.400 3.960 0.000 0.000 0.286 131 G C 0.128 175.035 174.900 0.012 0.000 1.153 131 G CA 0.080 45.188 45.100 0.013 0.000 0.985 131 G HN 0.576 nan 8.290 nan 0.000 0.429 132 T N 3.714 118.273 114.554 0.010 0.000 2.875 132 T HA 0.518 4.868 4.350 0.000 0.000 0.284 132 T C 0.227 174.929 174.700 0.004 0.000 0.995 132 T CA -0.543 61.562 62.100 0.009 0.000 1.060 132 T CB 1.565 70.438 68.868 0.009 0.000 0.967 132 T HN 0.102 nan 8.240 nan 0.000 0.476 133 L N 1.274 122.498 121.223 0.001 0.000 2.299 133 L HA 0.740 5.080 4.340 0.000 0.000 0.268 133 L C 0.912 177.778 176.870 -0.007 0.000 1.012 133 L CA -1.177 53.660 54.840 -0.004 0.000 0.816 133 L CB 0.687 42.740 42.059 -0.010 0.000 1.355 133 L HN 0.783 nan 8.230 nan 0.000 0.457 134 A N 0.578 123.391 122.820 -0.011 0.000 2.492 134 A HA 0.226 4.546 4.320 0.000 0.000 0.236 134 A C 0.228 177.801 177.584 -0.017 0.000 1.078 134 A CA -0.221 51.807 52.037 -0.014 0.000 0.773 134 A CB -0.210 18.779 19.000 -0.019 0.000 1.023 134 A HN 0.445 nan 8.150 nan 0.000 0.504 135 I N 1.596 122.156 120.570 -0.017 0.000 2.618 135 I HA 0.358 4.528 4.170 0.000 0.000 0.284 135 I C 1.286 177.386 176.117 -0.028 0.000 1.146 135 I CA 2.079 63.369 61.300 -0.017 0.000 1.425 135 I CB -0.962 37.029 38.000 -0.014 0.000 1.383 135 I HN 1.217 nan 8.210 nan 0.000 0.562 136 G N 5.009 113.793 108.800 -0.026 0.000 2.660 136 G HA2 -0.085 3.875 3.960 0.000 0.000 0.215 136 G HA3 -0.085 3.875 3.960 0.000 0.000 0.215 136 G C 0.785 175.642 174.900 -0.071 0.000 1.345 136 G CA 0.271 45.346 45.100 -0.042 0.000 0.877 136 G HN 0.871 nan 8.290 nan 0.000 0.549 137 A N -0.873 121.867 122.820 -0.133 0.000 1.903 137 A HA -0.008 4.312 4.320 0.000 0.000 0.219 137 A C 2.831 180.264 177.584 -0.252 0.000 1.191 137 A CA 3.490 55.346 52.037 -0.302 0.000 0.638 137 A CB -1.017 17.592 19.000 -0.652 0.000 0.823 137 A HN 1.686 nan 8.150 nan 0.000 0.451 138 S N -0.670 114.924 115.700 -0.176 0.000 2.383 138 S HA -0.087 4.383 4.470 0.000 0.000 0.229 138 S C 2.010 176.570 174.600 -0.068 0.000 1.030 138 S CA 1.186 59.322 58.200 -0.107 0.000 1.002 138 S CB -0.621 62.537 63.200 -0.070 0.000 0.829 138 S HN 0.820 nan 8.310 nan 0.000 0.467 139 G N 1.116 109.881 108.800 -0.058 0.000 2.402 139 G HA2 0.007 3.967 3.960 0.000 0.000 0.216 139 G HA3 0.007 3.967 3.960 0.000 0.000 0.216 139 G C 1.559 176.440 174.900 -0.032 0.000 1.162 139 G CA 0.801 45.880 45.100 -0.035 0.000 0.777 139 G HN 0.567 nan 8.290 nan 0.000 0.539 140 A N 0.849 123.650 122.820 -0.033 0.000 1.877 140 A HA -0.034 4.286 4.320 0.000 0.000 0.216 140 A C 2.207 179.775 177.584 -0.026 0.000 1.186 140 A CA 2.166 54.195 52.037 -0.013 0.000 0.620 140 A CB -0.464 18.548 19.000 0.019 0.000 0.822 140 A HN 0.397 nan 8.150 nan 0.000 0.443 141 K N -0.584 119.796 120.400 -0.034 0.000 2.057 141 K HA -0.194 4.126 4.320 0.000 0.000 0.207 141 K C 1.594 178.147 176.600 -0.078 0.000 1.049 141 K CA 1.687 57.946 56.287 -0.046 0.000 0.931 141 K CB -0.198 32.286 32.500 -0.026 0.000 0.714 141 K HN 0.398 nan 8.250 nan 0.000 0.440 142 N N 0.483 119.150 118.700 -0.055 0.000 2.331 142 N HA -0.070 4.670 4.740 0.000 0.000 0.180 142 N C 1.460 176.933 175.510 -0.060 0.000 1.019 142 N CA 1.070 54.087 53.050 -0.054 0.000 0.881 142 N CB -0.172 38.298 38.487 -0.027 0.000 0.972 142 N HN 0.306 nan 8.380 nan 0.000 0.435 143 A N 0.700 123.490 122.820 -0.050 0.000 1.930 143 A HA 0.067 4.387 4.320 0.000 0.000 0.217 143 A C 2.298 179.842 177.584 -0.066 0.000 1.175 143 A CA 1.713 53.725 52.037 -0.041 0.000 0.627 143 A CB -0.638 18.349 19.000 -0.022 0.000 0.815 143 A HN 0.286 nan 8.150 nan 0.000 0.443 144 A N -0.391 122.371 122.820 -0.098 0.000 1.929 144 A HA 0.063 4.383 4.320 0.000 0.000 0.216 144 A C 2.128 179.605 177.584 -0.179 0.000 1.176 144 A CA 1.286 53.237 52.037 -0.143 0.000 0.628 144 A CB -0.511 18.385 19.000 -0.174 0.000 0.816 144 A HN 0.446 nan 8.150 nan 0.000 0.444 145 L N -0.980 120.122 121.223 -0.203 0.000 2.141 145 L HA -0.131 4.209 4.340 0.000 0.000 0.209 145 L C 2.493 179.278 176.870 -0.142 0.000 1.094 145 L CA 0.812 55.509 54.840 -0.238 0.000 0.763 145 L CB -0.368 41.538 42.059 -0.254 0.000 0.908 145 L HN 0.447 nan 8.230 nan 0.000 0.437 146 L N 0.057 121.224 121.223 -0.094 0.000 2.056 146 L HA -0.070 4.270 4.340 0.000 0.000 0.207 146 L C 2.591 179.429 176.870 -0.054 0.000 1.078 146 L CA 1.948 56.755 54.840 -0.057 0.000 0.749 146 L CB -0.735 41.304 42.059 -0.034 0.000 0.901 146 L HN 0.118 nan 8.230 nan 0.000 0.433 147 A N -0.509 122.275 122.820 -0.061 0.000 1.933 147 A HA -0.057 4.263 4.320 0.000 0.000 0.218 147 A C 2.441 179.979 177.584 -0.076 0.000 1.175 147 A CA 1.636 53.644 52.037 -0.049 0.000 0.628 147 A CB -1.047 17.925 19.000 -0.046 0.000 0.814 147 A HN 0.553 nan 8.150 nan 0.000 0.444 148 A N 0.459 123.212 122.820 -0.112 0.000 1.877 148 A HA -0.104 4.216 4.320 0.000 0.000 0.216 148 A C 2.520 180.033 177.584 -0.119 0.000 1.186 148 A CA 2.351 54.308 52.037 -0.132 0.000 0.620 148 A CB -1.036 17.858 19.000 -0.177 0.000 0.822 148 A HN 1.027 nan 8.150 nan 0.000 0.443 149 S N -0.089 115.554 115.700 -0.094 0.000 2.419 149 S HA -0.096 4.374 4.470 0.000 0.000 0.233 149 S C 1.844 176.406 174.600 -0.063 0.000 1.016 149 S CA 1.364 59.524 58.200 -0.067 0.000 0.974 149 S CB -0.698 62.478 63.200 -0.040 0.000 0.786 149 S HN 0.482 nan 8.310 nan 0.000 0.492 150 I N 1.214 121.752 120.570 -0.053 0.000 2.233 150 I HA -0.094 4.076 4.170 0.000 0.000 0.243 150 I C 2.403 178.456 176.117 -0.107 0.000 1.093 150 I CA 1.137 62.428 61.300 -0.015 0.000 1.380 150 I CB -0.356 37.660 38.000 0.027 0.000 1.067 150 I HN 0.269 nan 8.210 nan 0.000 0.413 151 L N 0.569 121.666 121.223 -0.209 0.000 2.131 151 L HA -0.160 4.180 4.340 0.000 0.000 0.210 151 L C 2.735 179.227 176.870 -0.630 0.000 1.092 151 L CA 1.066 55.598 54.840 -0.512 0.000 0.759 151 L CB -0.674 41.215 42.059 -0.282 0.000 0.903 151 L HN 0.232 nan 8.230 nan 0.000 0.435 152 A N 0.004 122.636 122.820 -0.314 0.000 2.070 152 A HA -0.115 4.205 4.320 0.000 0.000 0.220 152 A C 2.235 179.711 177.584 -0.180 0.000 1.159 152 A CA 0.993 52.901 52.037 -0.215 0.000 0.656 152 A CB -0.557 18.375 19.000 -0.113 0.000 0.800 152 A HN 0.378 nan 8.150 nan 0.000 0.453 153 L N -1.627 119.496 121.223 -0.167 0.000 2.127 153 L HA -0.186 4.154 4.340 0.000 0.000 0.211 153 L C 1.648 178.571 176.870 0.090 0.000 1.089 153 L CA 1.442 56.288 54.840 0.009 0.000 0.757 153 L CB -0.439 41.705 42.059 0.141 0.000 0.899 153 L HN 0.840 nan 8.230 nan 0.000 0.434 154 Y N -3.613 116.690 120.300 0.005 0.000 2.698 154 Y HA 0.459 5.009 4.550 0.000 0.000 0.261 154 Y C 0.080 175.984 175.900 0.006 0.000 1.104 154 Y CA -1.006 57.097 58.100 0.006 0.000 1.145 154 Y CB -0.242 38.221 38.460 0.005 0.000 1.191 154 Y HN -0.062 nan 8.280 nan 0.000 0.564 155 N N 1.828 120.451 118.700 -0.130 0.000 2.685 155 N HA 0.292 5.032 4.740 0.000 0.000 0.252 155 N C -2.643 172.832 175.510 -0.058 0.000 1.261 155 N CA -2.033 50.961 53.050 -0.094 0.000 0.768 155 N CB 1.854 40.232 38.487 -0.180 0.000 1.304 155 N HN -0.032 nan 8.380 nan 0.000 0.536 156 P HA -0.113 nan 4.420 nan 0.000 0.216 156 P C 1.107 178.402 177.300 -0.008 0.000 1.153 156 P CA 1.613 64.709 63.100 -0.006 0.000 0.858 156 P CB 0.385 32.090 31.700 0.009 0.000 0.789 157 A N -0.639 122.177 122.820 -0.007 0.000 1.883 157 A HA -0.207 4.113 4.320 0.000 0.000 0.217 157 A C 2.164 179.742 177.584 -0.010 0.000 1.186 157 A CA 1.787 53.822 52.037 -0.003 0.000 0.624 157 A CB -1.710 17.290 19.000 0.001 0.000 0.822 157 A HN 0.186 nan 8.150 nan 0.000 0.444 158 L N -0.286 120.919 121.223 -0.030 0.000 2.083 158 L HA -0.026 4.314 4.340 0.000 0.000 0.209 158 L C 2.632 179.480 176.870 -0.037 0.000 1.083 158 L CA 2.149 56.964 54.840 -0.043 0.000 0.752 158 L CB -0.847 41.163 42.059 -0.081 0.000 0.899 158 L HN 0.352 nan 8.230 nan 0.000 0.433 159 A N -0.281 122.515 122.820 -0.040 0.000 1.908 159 A HA -0.164 4.156 4.320 0.000 0.000 0.218 159 A C 2.473 180.059 177.584 0.003 0.000 1.181 159 A CA 2.060 54.082 52.037 -0.025 0.000 0.627 159 A CB -1.234 17.752 19.000 -0.023 0.000 0.818 159 A HN 0.596 nan 8.150 nan 0.000 0.445 160 A N -0.372 122.452 122.820 0.008 0.000 1.902 160 A HA -0.155 4.165 4.320 0.000 0.000 0.217 160 A C 2.256 179.863 177.584 0.038 0.000 1.181 160 A CA 1.461 53.511 52.037 0.022 0.000 0.623 160 A CB -0.474 18.537 19.000 0.018 0.000 0.818 160 A HN 0.549 nan 8.150 nan 0.000 0.443 161 R N -1.201 119.320 120.500 0.035 0.000 2.081 161 R HA -0.112 4.228 4.340 0.000 0.000 0.235 161 R C 2.112 178.471 176.300 0.098 0.000 1.131 161 R CA 1.427 57.563 56.100 0.060 0.000 0.960 161 R CB -0.614 29.709 30.300 0.038 0.000 0.856 161 R HN 0.488 nan 8.270 nan 0.000 0.436 162 L N 1.530 122.788 121.223 0.057 0.000 2.017 162 L HA -0.166 4.174 4.340 0.000 0.000 0.208 162 L C 2.270 179.227 176.870 0.145 0.000 1.073 162 L CA 1.930 56.814 54.840 0.073 0.000 0.745 162 L CB -0.540 41.518 42.059 -0.002 0.000 0.894 162 L HN 0.031 nan 8.230 nan 0.000 0.432 163 E N -0.721 119.534 120.200 0.092 0.000 2.038 163 E HA -0.213 4.137 4.350 0.000 0.000 0.195 163 E C 2.033 178.693 176.600 0.099 0.000 1.000 163 E CA 2.313 58.763 56.400 0.084 0.000 0.803 163 E CB -0.635 29.095 29.700 0.049 0.000 0.750 163 E HN 0.523 nan 8.360 nan 0.000 0.448 164 T N -0.357 114.255 114.554 0.097 0.000 2.720 164 T HA -0.181 4.169 4.350 0.000 0.000 0.268 164 T C 1.269 176.027 174.700 0.096 0.000 1.037 164 T CA 1.440 63.587 62.100 0.077 0.000 1.144 164 T CB -0.667 68.244 68.868 0.072 0.000 0.864 164 T HN 0.430 nan 8.240 nan 0.000 0.444 165 W N 2.301 123.597 121.300 -0.007 0.000 2.355 165 W HA -0.129 4.531 4.660 -0.000 0.000 0.309 165 W C 2.407 178.921 176.519 -0.008 0.000 1.206 165 W CA 0.944 58.285 57.345 -0.007 0.000 1.284 165 W CB -0.020 29.435 29.460 -0.009 0.000 1.145 165 W HN -0.055 nan 8.180 nan 0.000 0.502 166 R N 0.244 120.947 120.500 0.339 0.000 2.073 166 R HA -0.137 4.203 4.340 0.000 0.000 0.234 166 R C 2.247 178.541 176.300 -0.010 0.000 1.134 166 R CA 1.724 57.943 56.100 0.198 0.000 0.952 166 R CB -1.772 28.648 30.300 0.201 0.000 0.850 166 R HN 0.337 nan 8.270 nan 0.000 0.433 167 A N 1.283 124.103 122.820 -0.000 0.000 1.908 167 A HA -0.164 4.156 4.320 0.000 0.000 0.218 167 A C 2.217 179.745 177.584 -0.093 0.000 1.181 167 A CA 1.269 53.285 52.037 -0.034 0.000 0.627 167 A CB -0.536 18.457 19.000 -0.012 0.000 0.818 167 A HN 0.216 nan 8.150 nan 0.000 0.445 168 L N -0.134 120.999 121.223 -0.149 0.000 2.056 168 L HA -0.182 4.158 4.340 0.000 0.000 0.207 168 L C 2.562 179.274 176.870 -0.264 0.000 1.078 168 L CA 2.587 57.306 54.840 -0.202 0.000 0.749 168 L CB -0.765 41.142 42.059 -0.252 0.000 0.901 168 L HN 0.643 nan 8.230 nan 0.000 0.433 169 Q N -1.268 118.298 119.800 -0.389 0.000 2.061 169 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 169 Q C 1.867 177.751 176.000 -0.192 0.000 0.984 169 Q CA 2.664 58.241 55.803 -0.378 0.000 0.846 169 Q CB -0.200 28.255 28.738 -0.471 0.000 0.902 169 Q HN 0.540 nan 8.270 nan 0.000 0.421 170 T N 0.612 115.086 114.554 -0.134 0.000 2.708 170 T HA -0.094 4.256 4.350 0.000 0.000 0.266 170 T C 1.760 176.416 174.700 -0.072 0.000 1.037 170 T CA 1.349 63.402 62.100 -0.078 0.000 1.146 170 T CB -0.376 68.463 68.868 -0.048 0.000 0.865 170 T HN 0.488 nan 8.240 nan 0.000 0.435 171 A N 0.981 123.753 122.820 -0.080 0.000 2.119 171 A HA 0.038 4.358 4.320 0.000 0.000 0.217 171 A C 2.400 179.942 177.584 -0.071 0.000 1.153 171 A CA 1.186 53.184 52.037 -0.065 0.000 0.692 171 A CB -0.414 18.549 19.000 -0.061 0.000 0.799 171 A HN 0.419 nan 8.150 nan 0.000 0.458 172 S N -0.531 115.112 115.700 -0.095 0.000 2.562 172 S HA 0.108 4.578 4.470 0.000 0.000 0.221 172 S C 0.548 175.104 174.600 -0.073 0.000 0.975 172 S CA -0.086 58.060 58.200 -0.091 0.000 0.918 172 S CB -0.100 63.024 63.200 -0.125 0.000 0.772 172 S HN 0.252 nan 8.310 nan 0.000 0.531 173 V N 5.490 125.364 119.914 -0.066 0.000 2.479 173 V HA 0.136 4.256 4.120 0.000 0.000 0.281 173 V C -1.567 174.504 176.094 -0.039 0.000 1.031 173 V CA -1.666 60.604 62.300 -0.050 0.000 1.038 173 V CB -0.101 31.696 31.823 -0.044 0.000 0.981 173 V HN 0.287 nan 8.190 nan 0.000 0.478 174 P HA 0.156 nan 4.420 nan 0.000 0.269 174 P C 0.145 177.432 177.300 -0.023 0.000 1.215 174 P CA -0.272 62.812 63.100 -0.027 0.000 0.780 174 P CB 0.939 32.624 31.700 -0.024 0.000 0.898 175 N N -0.574 118.114 118.700 -0.020 0.000 2.405 175 N HA 0.006 4.746 4.740 0.000 0.000 0.175 175 N C 0.456 175.957 175.510 -0.014 0.000 1.051 175 N CA 0.503 53.542 53.050 -0.017 0.000 0.899 175 N CB 0.226 38.704 38.487 -0.016 0.000 1.000 175 N HN 0.564 nan 8.380 nan 0.000 0.451 176 S N 0.615 116.307 115.700 -0.014 0.000 2.564 176 S HA 0.593 5.063 4.470 0.000 0.000 0.274 176 S C -2.916 171.676 174.600 -0.012 0.000 1.124 176 S CA -1.122 57.071 58.200 -0.012 0.000 0.869 176 S CB 2.397 65.591 63.200 -0.010 0.000 1.105 176 S HN -0.088 nan 8.310 nan 0.000 0.472 177 P HA 0.481 nan 4.420 nan 0.000 0.278 177 P C -1.161 176.133 177.300 -0.010 0.000 1.238 177 P CA -0.433 62.661 63.100 -0.010 0.000 0.794 177 P CB 0.340 32.035 31.700 -0.009 0.000 0.955 178 I N 1.589 122.153 120.570 -0.010 0.000 2.342 178 I HA 0.137 4.307 4.170 0.000 0.000 0.291 178 I C 0.730 176.842 176.117 -0.008 0.000 1.010 178 I CA 0.325 61.620 61.300 -0.009 0.000 1.308 178 I CB 0.792 38.786 38.000 -0.009 0.000 1.400 178 I HN 0.232 nan 8.210 nan 0.000 0.488 179 T N 6.246 120.796 114.554 -0.007 0.000 2.891 179 T HA 0.224 4.574 4.350 0.000 0.000 0.315 179 T C 0.375 175.072 174.700 -0.005 0.000 1.054 179 T CA -0.569 61.528 62.100 -0.006 0.000 0.958 179 T CB -0.334 68.531 68.868 -0.005 0.000 1.008 179 T HN 0.541 nan 8.240 nan 0.000 0.521 180 E N 0.000 120.197 120.200 -0.005 0.000 2.725 180 E HA 0.000 4.350 4.350 0.000 0.000 0.291 180 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 180 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440