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 1c6h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.768 176.300 -0.887 0.000 1.140 1 M CA 0.000 54.771 55.300 -0.882 0.000 0.988 1 M CB 0.000 31.675 32.600 -1.541 0.000 1.302 2 N N 1.796 120.068 118.700 -0.713 0.000 3.039 2 N HA 0.491 5.230 4.740 -0.001 0.000 0.257 2 N C -0.073 175.278 175.510 -0.264 0.000 1.497 2 N CA -0.664 52.194 53.050 -0.320 0.000 0.861 2 N CB 0.310 38.763 38.487 -0.057 0.000 1.479 2 N HN 0.630 nan 8.380 nan 0.000 0.547 3 I N -0.292 120.240 120.570 -0.064 0.000 2.194 3 I HA -0.073 4.096 4.170 -0.001 0.000 0.246 3 I C 1.144 177.113 176.117 -0.247 0.000 1.093 3 I CA 1.507 62.715 61.300 -0.152 0.000 1.355 3 I CB -0.535 37.334 38.000 -0.219 0.000 1.046 3 I HN 0.604 nan 8.210 nan 0.000 0.413 4 F N 0.949 120.835 119.950 -0.106 0.000 2.113 4 F HA -0.160 4.366 4.527 -0.001 0.000 0.297 4 F C 2.533 178.379 175.800 0.076 0.000 1.103 4 F CA 1.895 59.887 58.000 -0.014 0.000 1.248 4 F CB -0.783 38.185 39.000 -0.053 0.000 0.999 4 F HN 0.110 nan 8.300 nan 0.000 0.475 5 E N -0.199 120.067 120.200 0.110 0.000 2.110 5 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 5 E C 2.204 178.752 176.600 -0.087 0.000 0.988 5 E CA 1.177 57.574 56.400 -0.006 0.000 0.804 5 E CB -0.279 29.338 29.700 -0.139 0.000 0.745 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.690 120.157 119.600 -0.221 0.000 2.067 6 M HA -0.198 4.281 4.480 -0.001 0.000 0.260 6 M C 2.089 178.313 176.300 -0.127 0.000 1.069 6 M CA 1.582 56.677 55.300 -0.341 0.000 1.117 6 M CB -0.012 32.337 32.600 -0.419 0.000 1.334 6 M HN 0.120 nan 8.290 nan 0.000 0.407 7 L N -0.293 120.880 121.223 -0.084 0.000 2.141 7 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 7 L C 2.595 179.411 176.870 -0.090 0.000 1.094 7 L CA 1.019 55.804 54.840 -0.091 0.000 0.763 7 L CB -0.607 41.311 42.059 -0.235 0.000 0.908 7 L HN 0.335 nan 8.230 nan 0.000 0.437 8 R N 0.810 121.288 120.500 -0.035 0.000 2.120 8 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 8 R C 1.966 178.231 176.300 -0.059 0.000 1.123 8 R CA 1.538 57.557 56.100 -0.136 0.000 0.975 8 R CB -0.442 29.835 30.300 -0.039 0.000 0.866 8 R HN 0.283 nan 8.270 nan 0.000 0.446 9 I N 0.307 120.884 120.570 0.012 0.000 2.233 9 I HA -0.195 3.975 4.170 -0.001 0.000 0.243 9 I C 1.388 177.551 176.117 0.077 0.000 1.093 9 I CA 1.409 62.746 61.300 0.063 0.000 1.380 9 I CB -0.233 37.865 38.000 0.163 0.000 1.067 9 I HN 0.160 nan 8.210 nan 0.000 0.413 10 D N 0.424 120.895 120.400 0.118 0.000 2.219 10 D HA -0.129 4.510 4.640 -0.001 0.000 0.205 10 D C 2.000 178.349 176.300 0.081 0.000 0.970 10 D CA 1.023 55.096 54.000 0.122 0.000 0.851 10 D CB -0.011 40.895 40.800 0.177 0.000 0.943 10 D HN 0.334 nan 8.370 nan 0.000 0.488 11 E N -0.147 120.076 120.200 0.038 0.000 2.389 11 E HA 0.220 4.570 4.350 -0.001 0.000 0.199 11 E C 1.361 177.968 176.600 0.012 0.000 0.978 11 E CA 0.457 56.895 56.400 0.063 0.000 0.912 11 E CB 0.708 30.445 29.700 0.061 0.000 0.907 11 E HN 0.180 nan 8.360 nan 0.000 0.494 12 G N 1.584 110.357 108.800 -0.045 0.000 2.750 12 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.228 12 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.228 12 G C -0.933 173.905 174.900 -0.102 0.000 1.367 12 G CA -0.107 44.946 45.100 -0.078 0.000 0.871 12 G HN 0.188 nan 8.290 nan 0.000 0.560 13 L N -0.266 120.893 121.223 -0.107 0.000 2.439 13 L HA 0.887 5.226 4.340 -0.001 0.000 0.270 13 L C -0.211 176.605 176.870 -0.089 0.000 0.972 13 L CA -0.675 54.115 54.840 -0.083 0.000 0.836 13 L CB 1.785 43.799 42.059 -0.074 0.000 1.255 13 L HN 0.813 nan 8.230 nan 0.000 0.404 14 R N 5.144 125.615 120.500 -0.049 0.000 2.538 14 R HA 0.499 4.839 4.340 -0.001 0.000 0.292 14 R C 0.087 176.438 176.300 0.085 0.000 1.008 14 R CA -0.662 55.407 56.100 -0.051 0.000 0.896 14 R CB 1.898 32.028 30.300 -0.285 0.000 1.187 14 R HN 0.719 nan 8.270 nan 0.000 0.440 15 L N 1.710 122.969 121.223 0.058 0.000 2.591 15 L HA 0.190 4.530 4.340 -0.001 0.000 0.228 15 L C 0.252 177.176 176.870 0.091 0.000 1.133 15 L CA 0.755 55.637 54.840 0.071 0.000 0.880 15 L CB -0.148 41.934 42.059 0.039 0.000 1.033 15 L HN 0.314 nan 8.230 nan 0.000 0.450 16 K N 0.681 121.155 120.400 0.123 0.000 2.328 16 K HA 0.476 4.795 4.320 -0.001 0.000 0.246 16 K C -0.335 176.393 176.600 0.214 0.000 0.955 16 K CA -1.002 55.362 56.287 0.128 0.000 0.817 16 K CB 2.848 35.406 32.500 0.097 0.000 1.208 16 K HN -0.111 nan 8.250 nan 0.000 0.432 17 I N 2.968 123.627 120.570 0.148 0.000 2.845 17 I HA -0.155 4.015 4.170 -0.001 0.000 0.296 17 I C -0.072 176.199 176.117 0.257 0.000 1.216 17 I CA 0.610 61.995 61.300 0.141 0.000 1.438 17 I CB -0.350 37.667 38.000 0.028 0.000 1.342 17 I HN 0.554 nan 8.210 nan 0.000 0.577 18 Y N 4.410 124.813 120.300 0.171 0.000 2.677 18 Y HA 0.647 5.196 4.550 -0.001 0.000 0.334 18 Y C -1.200 174.808 175.900 0.180 0.000 1.154 18 Y CA -1.596 56.598 58.100 0.156 0.000 1.070 18 Y CB 0.933 39.448 38.460 0.093 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.475 19 K N 1.978 122.490 120.400 0.187 0.000 2.159 19 K HA 0.240 4.559 4.320 -0.001 0.000 0.266 19 K C -0.959 175.694 176.600 0.089 0.000 0.975 19 K CA -0.824 55.450 56.287 -0.022 0.000 0.865 19 K CB 1.338 33.776 32.500 -0.103 0.000 1.087 19 K HN 0.850 nan 8.250 nan 0.000 0.446 20 D N 0.320 120.702 120.400 -0.029 0.000 2.425 20 D HA -0.060 4.579 4.640 -0.001 0.000 0.274 20 D C 1.165 177.488 176.300 0.038 0.000 1.242 20 D CA -0.212 53.845 54.000 0.095 0.000 1.060 20 D CB -0.128 40.718 40.800 0.076 0.000 1.112 20 D HN 0.551 nan 8.370 nan 0.000 0.561 21 T N -3.140 111.449 114.554 0.059 0.000 2.962 21 T HA -0.116 4.233 4.350 -0.001 0.000 0.270 21 T C 1.031 175.690 174.700 -0.069 0.000 1.088 21 T CA 0.829 62.937 62.100 0.014 0.000 1.127 21 T CB -0.257 68.638 68.868 0.044 0.000 0.883 21 T HN 0.385 nan 8.240 nan 0.000 0.493 22 E N 1.033 121.143 120.200 -0.150 0.000 2.479 22 E HA 0.246 4.595 4.350 -0.001 0.000 0.193 22 E C 1.521 177.747 176.600 -0.622 0.000 1.049 22 E CA 0.490 56.679 56.400 -0.353 0.000 0.870 22 E CB 0.022 29.484 29.700 -0.397 0.000 0.944 22 E HN 0.748 nan 8.360 nan 0.000 0.492 23 G N 1.315 109.853 108.800 -0.437 0.000 2.137 23 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.237 23 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.237 23 G C -0.370 174.233 174.900 -0.495 0.000 1.002 23 G CA -0.059 44.799 45.100 -0.403 0.000 0.702 23 G HN 0.138 nan 8.290 nan 0.000 0.515 24 Y N -0.508 119.664 120.300 -0.212 0.000 2.361 24 Y HA 0.633 5.182 4.550 -0.001 0.000 0.332 24 Y C 0.727 176.452 175.900 -0.292 0.000 1.101 24 Y CA -2.075 55.867 58.100 -0.264 0.000 1.137 24 Y CB 0.575 38.951 38.460 -0.141 0.000 1.207 24 Y HN 0.170 nan 8.280 nan 0.000 0.463 25 Y N 1.379 121.722 120.300 0.072 0.000 2.620 25 Y HA 0.274 4.823 4.550 -0.001 0.000 0.330 25 Y C 0.709 176.517 175.900 -0.152 0.000 1.186 25 Y CA 0.184 58.248 58.100 -0.061 0.000 1.467 25 Y CB 0.170 38.615 38.460 -0.026 0.000 1.262 25 Y HN 0.510 nan 8.280 nan 0.000 0.550 26 T N 4.234 118.680 114.554 -0.180 0.000 2.841 26 T HA 0.720 5.069 4.350 -0.001 0.000 0.296 26 T C -1.289 173.191 174.700 -0.367 0.000 1.166 26 T CA -0.702 61.193 62.100 -0.342 0.000 1.007 26 T CB 2.120 70.580 68.868 -0.680 0.000 1.253 26 T HN 0.508 nan 8.240 nan 0.000 0.511 27 I N -0.646 119.890 120.570 -0.056 0.000 3.181 27 I HA 0.591 4.760 4.170 -0.001 0.000 0.311 27 I C 0.560 176.874 176.117 0.328 0.000 1.287 27 I CA 0.424 61.842 61.300 0.195 0.000 0.958 27 I CB 1.622 39.716 38.000 0.156 0.000 1.294 27 I HN 0.923 nan 8.210 nan 0.000 0.467 28 G N 4.013 113.001 108.800 0.313 0.000 2.556 28 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.283 28 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.283 28 G C -0.074 174.938 174.900 0.187 0.000 1.177 28 G CA 0.359 45.584 45.100 0.207 0.000 0.978 28 G HN 0.772 nan 8.290 nan 0.000 0.554 29 I N 2.653 123.291 120.570 0.114 0.000 2.325 29 I HA 0.478 4.647 4.170 -0.001 0.000 0.285 29 I C 1.424 177.674 176.117 0.221 0.000 1.128 29 I CA 0.760 62.038 61.300 -0.037 0.000 1.261 29 I CB 0.180 37.824 38.000 -0.593 0.000 1.529 29 I HN 1.792 nan 8.210 nan 0.000 0.557 30 G N 2.473 111.475 108.800 0.335 0.000 2.198 30 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 30 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 30 G C 0.177 175.245 174.900 0.280 0.000 1.025 30 G CA 0.057 45.392 45.100 0.392 0.000 0.769 30 G HN 0.738 nan 8.290 nan 0.000 0.507 31 H N -0.285 118.887 119.070 0.170 0.000 2.934 31 H HA 0.517 5.073 4.556 -0.001 0.000 0.273 31 H C 0.688 176.015 175.328 -0.003 0.000 1.121 31 H CA -0.802 55.288 56.048 0.068 0.000 1.451 31 H CB 0.389 30.213 29.762 0.104 0.000 1.469 31 H HN 0.363 nan 8.280 nan 0.000 0.476 32 L N 5.660 126.617 121.223 -0.444 0.000 2.462 32 L HA 0.054 4.393 4.340 -0.001 0.000 0.272 32 L C -0.140 176.511 176.870 -0.364 0.000 1.166 32 L CA 0.512 55.162 54.840 -0.317 0.000 0.880 32 L CB 0.253 42.151 42.059 -0.269 0.000 1.142 32 L HN 0.877 nan 8.230 nan 0.000 0.473 33 L N 3.139 124.284 121.223 -0.129 0.000 2.286 33 L HA 0.266 4.605 4.340 -0.001 0.000 0.203 33 L C 0.792 177.639 176.870 -0.038 0.000 1.068 33 L CA 0.712 55.532 54.840 -0.032 0.000 0.811 33 L CB 0.004 42.099 42.059 0.061 0.000 0.989 33 L HN 0.811 nan 8.230 nan 0.000 0.467 34 T N -1.940 112.598 114.554 -0.026 0.000 2.827 34 T HA 0.173 4.522 4.350 -0.001 0.000 0.328 34 T C -0.449 174.191 174.700 -0.100 0.000 1.598 34 T CA -0.656 61.416 62.100 -0.048 0.000 1.043 34 T CB 1.392 70.278 68.868 0.031 0.000 1.447 34 T HN -0.029 nan 8.240 nan 0.000 0.491 35 K N 1.035 121.302 120.400 -0.222 0.000 2.426 35 K HA 0.167 4.486 4.320 -0.001 0.000 0.193 35 K C 0.921 177.493 176.600 -0.047 0.000 1.028 35 K CA -0.031 56.011 56.287 -0.409 0.000 1.047 35 K CB 0.278 32.402 32.500 -0.628 0.000 0.821 35 K HN 0.461 nan 8.250 nan 0.000 0.513 36 S N 2.258 117.973 115.700 0.026 0.000 2.549 36 S HA 0.096 4.566 4.470 -0.001 0.000 0.283 36 S C -1.767 172.948 174.600 0.192 0.000 1.320 36 S CA -1.359 56.899 58.200 0.096 0.000 1.058 36 S CB 0.740 63.983 63.200 0.071 0.000 0.882 36 S HN -0.024 nan 8.310 nan 0.000 0.498 37 P HA 0.081 nan 4.420 nan 0.000 0.242 37 P C -0.017 177.467 177.300 0.307 0.000 1.197 37 P CA 0.187 63.393 63.100 0.177 0.000 0.765 37 P CB -0.078 31.682 31.700 0.101 0.000 0.936 38 S N 0.353 116.213 115.700 0.267 0.000 2.438 38 S HA 0.222 4.691 4.470 -0.001 0.000 0.293 38 S C 1.006 175.646 174.600 0.068 0.000 1.141 38 S CA -0.720 57.583 58.200 0.171 0.000 1.080 38 S CB 0.304 63.550 63.200 0.077 0.000 0.978 38 S HN -0.143 nan 8.310 nan 0.000 0.479 39 L N 5.944 127.123 121.223 -0.073 0.000 2.083 39 L HA 0.012 4.351 4.340 -0.001 0.000 0.209 39 L C 1.861 178.570 176.870 -0.268 0.000 1.083 39 L CA 1.858 56.438 54.840 -0.433 0.000 0.752 39 L CB -0.781 41.091 42.059 -0.312 0.000 0.899 39 L HN 0.670 nan 8.230 nan 0.000 0.433 40 N N -0.009 118.619 118.700 -0.120 0.000 2.188 40 N HA -0.092 4.647 4.740 -0.001 0.000 0.184 40 N C 1.831 177.301 175.510 -0.068 0.000 1.018 40 N CA 1.364 54.365 53.050 -0.081 0.000 0.858 40 N CB -0.321 38.143 38.487 -0.039 0.000 0.989 40 N HN 0.510 nan 8.380 nan 0.000 0.426 41 A N 1.127 123.919 122.820 -0.047 0.000 1.877 41 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 41 A C 2.386 179.948 177.584 -0.036 0.000 1.186 41 A CA 1.938 53.963 52.037 -0.021 0.000 0.620 41 A CB -0.845 18.164 19.000 0.015 0.000 0.822 41 A HN 0.304 nan 8.150 nan 0.000 0.443 42 A N -0.129 122.641 122.820 -0.084 0.000 1.902 42 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 42 A C 2.100 179.631 177.584 -0.088 0.000 1.181 42 A CA 1.941 53.922 52.037 -0.093 0.000 0.623 42 A CB -0.461 18.373 19.000 -0.277 0.000 0.818 42 A HN 0.556 nan 8.150 nan 0.000 0.443 43 K N -0.377 119.949 120.400 -0.124 0.000 2.097 43 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 43 K C 2.425 179.002 176.600 -0.039 0.000 1.049 43 K CA 1.333 57.574 56.287 -0.078 0.000 0.933 43 K CB -0.186 32.267 32.500 -0.079 0.000 0.717 43 K HN 0.477 nan 8.250 nan 0.000 0.442 44 S N 0.961 116.641 115.700 -0.033 0.000 2.368 44 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 44 S C 1.811 176.408 174.600 -0.005 0.000 1.029 44 S CA 1.039 59.230 58.200 -0.017 0.000 0.988 44 S CB -0.064 63.127 63.200 -0.015 0.000 0.838 44 S HN 0.176 nan 8.310 nan 0.000 0.462 45 E N 0.935 121.134 120.200 -0.000 0.000 2.110 45 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 45 E C 2.060 178.679 176.600 0.033 0.000 0.988 45 E CA 0.802 57.214 56.400 0.020 0.000 0.804 45 E CB -0.586 29.130 29.700 0.027 0.000 0.745 45 E HN 0.480 nan 8.360 nan 0.000 0.458 46 L N 1.910 123.147 121.223 0.023 0.000 2.046 46 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 46 L C 1.506 178.382 176.870 0.010 0.000 1.077 46 L CA 1.904 56.760 54.840 0.027 0.000 0.747 46 L CB -0.513 41.556 42.059 0.016 0.000 0.896 46 L HN -0.102 nan 8.230 nan 0.000 0.432 47 D N -0.315 120.087 120.400 0.003 0.000 2.117 47 D HA -0.232 4.407 4.640 -0.001 0.000 0.197 47 D C 2.124 178.425 176.300 0.001 0.000 0.987 47 D CA 1.490 55.490 54.000 -0.001 0.000 0.829 47 D CB -0.082 40.715 40.800 -0.004 0.000 0.961 47 D HN 0.435 nan 8.370 nan 0.000 0.460 48 K N 0.719 121.122 120.400 0.004 0.000 2.097 48 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 48 K C 1.917 178.521 176.600 0.007 0.000 1.049 48 K CA 1.337 57.628 56.287 0.006 0.000 0.933 48 K CB -0.022 32.484 32.500 0.010 0.000 0.717 48 K HN 0.023 nan 8.250 nan 0.000 0.442 49 A N 0.812 123.638 122.820 0.009 0.000 1.968 49 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 49 A C 1.910 179.478 177.584 -0.027 0.000 1.169 49 A CA 0.915 52.948 52.037 -0.007 0.000 0.638 49 A CB -0.212 18.779 19.000 -0.015 0.000 0.812 49 A HN 0.312 nan 8.150 nan 0.000 0.446 50 I N -1.654 118.904 120.570 -0.020 0.000 3.035 50 I HA 0.132 4.301 4.170 -0.001 0.000 0.271 50 I C 1.733 177.844 176.117 -0.009 0.000 1.190 50 I CA 1.413 62.702 61.300 -0.019 0.000 1.472 50 I CB -1.249 36.743 38.000 -0.013 0.000 1.116 50 I HN 0.501 nan 8.210 nan 0.000 0.443 51 G N 2.814 111.610 108.800 -0.006 0.000 2.140 51 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.211 51 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.211 51 G C 0.324 175.222 174.900 -0.002 0.000 1.013 51 G CA 0.370 45.468 45.100 -0.003 0.000 0.705 51 G HN 0.605 nan 8.290 nan 0.000 0.508 52 R N -2.121 118.377 120.500 -0.002 0.000 2.741 52 R HA 0.481 4.820 4.340 -0.001 0.000 0.274 52 R C -1.180 175.118 176.300 -0.002 0.000 1.029 52 R CA -0.897 55.202 56.100 -0.002 0.000 0.880 52 R CB 0.082 30.382 30.300 -0.001 0.000 1.264 52 R HN 0.027 nan 8.270 nan 0.000 0.465 53 N N 0.451 119.149 118.700 -0.002 0.000 2.415 53 N HA 0.068 4.807 4.740 -0.001 0.000 0.250 53 N C 0.528 176.037 175.510 -0.002 0.000 1.127 53 N CA 0.226 53.274 53.050 -0.003 0.000 0.945 53 N CB 1.256 39.742 38.487 -0.003 0.000 1.196 53 N HN 0.656 nan 8.380 nan 0.000 0.499 54 T N -0.011 114.542 114.554 -0.002 0.000 3.051 54 T HA 0.035 4.384 4.350 -0.001 0.000 0.255 54 T C 0.860 175.560 174.700 0.000 0.000 1.085 54 T CA 0.014 62.114 62.100 0.001 0.000 1.109 54 T CB -0.109 68.761 68.868 0.004 0.000 0.921 54 T HN 0.519 nan 8.240 nan 0.000 0.488 55 N N 1.064 119.761 118.700 -0.005 0.000 2.754 55 N HA -0.148 4.591 4.740 -0.001 0.000 0.248 55 N C 0.905 176.412 175.510 -0.006 0.000 1.093 55 N CA 1.404 54.449 53.050 -0.007 0.000 0.699 55 N CB -1.686 36.799 38.487 -0.003 0.000 1.016 55 N HN 1.158 nan 8.380 nan 0.000 0.552 56 G N -2.412 106.383 108.800 -0.008 0.000 2.166 56 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.260 56 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.260 56 G C -0.073 174.839 174.900 0.020 0.000 0.986 56 G CA 0.578 45.676 45.100 -0.003 0.000 0.683 56 G HN 1.018 nan 8.290 nan 0.000 0.527 57 V N 1.471 121.397 119.914 0.020 0.000 2.638 57 V HA 0.777 4.896 4.120 -0.001 0.000 0.306 57 V C 0.443 176.552 176.094 0.026 0.000 1.052 57 V CA -0.454 61.863 62.300 0.029 0.000 0.885 57 V CB 1.937 33.773 31.823 0.022 0.000 0.999 57 V HN 0.707 nan 8.190 nan 0.000 0.424 58 I N 1.007 121.597 120.570 0.033 0.000 3.108 58 I HA 0.905 5.074 4.170 -0.001 0.000 0.312 58 I C 0.215 176.348 176.117 0.026 0.000 1.095 58 I CA -0.603 60.714 61.300 0.027 0.000 1.000 58 I CB 2.580 40.598 38.000 0.030 0.000 1.229 58 I HN 0.661 nan 8.210 nan 0.000 0.454 59 T N -1.166 113.401 114.554 0.021 0.000 2.912 59 T HA 0.318 4.667 4.350 -0.001 0.000 0.280 59 T C 0.794 175.508 174.700 0.023 0.000 0.989 59 T CA -0.618 61.493 62.100 0.018 0.000 0.995 59 T CB 1.717 70.592 68.868 0.013 0.000 1.077 59 T HN 0.803 nan 8.240 nan 0.000 0.531 60 K N 0.025 120.437 120.400 0.019 0.000 2.063 60 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 60 K C 1.445 178.063 176.600 0.029 0.000 1.048 60 K CA 1.862 58.162 56.287 0.022 0.000 0.928 60 K CB -0.407 32.101 32.500 0.013 0.000 0.713 60 K HN 0.613 nan 8.250 nan 0.000 0.442 61 D N 0.627 121.041 120.400 0.022 0.000 2.144 61 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 61 D C 1.744 178.062 176.300 0.031 0.000 0.978 61 D CA 1.071 55.085 54.000 0.023 0.000 0.833 61 D CB 0.014 40.821 40.800 0.013 0.000 0.961 61 D HN 0.356 nan 8.370 nan 0.000 0.470 62 E N 0.454 120.669 120.200 0.026 0.000 2.072 62 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 62 E C 2.102 178.724 176.600 0.037 0.000 0.985 62 E CA 0.854 57.267 56.400 0.023 0.000 0.801 62 E CB -0.000 29.708 29.700 0.013 0.000 0.750 62 E HN 0.172 nan 8.360 nan 0.000 0.452 63 A N 1.401 124.251 122.820 0.050 0.000 1.902 63 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 63 A C 1.910 179.576 177.584 0.137 0.000 1.181 63 A CA 1.538 53.621 52.037 0.077 0.000 0.623 63 A CB -0.411 18.629 19.000 0.066 0.000 0.818 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 E N -0.694 119.585 120.200 0.131 0.000 2.150 64 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 64 E C 2.057 178.777 176.600 0.199 0.000 0.985 64 E CA 1.248 57.772 56.400 0.207 0.000 0.814 64 E CB -0.077 29.700 29.700 0.128 0.000 0.752 64 E HN 0.670 nan 8.360 nan 0.000 0.466 65 K N 0.934 121.403 120.400 0.114 0.000 2.025 65 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 65 K C 2.081 178.741 176.600 0.099 0.000 1.049 65 K CA 0.786 57.122 56.287 0.082 0.000 0.933 65 K CB 0.019 32.541 32.500 0.036 0.000 0.714 65 K HN 0.061 nan 8.250 nan 0.000 0.438 66 L N 0.239 121.511 121.223 0.081 0.000 2.046 66 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 66 L C 2.431 179.448 176.870 0.246 0.000 1.077 66 L CA 0.985 55.847 54.840 0.038 0.000 0.747 66 L CB -0.523 41.451 42.059 -0.142 0.000 0.896 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 F N 1.493 121.536 119.950 0.156 0.000 2.102 67 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 67 F C 2.452 178.442 175.800 0.317 0.000 1.105 67 F CA 1.434 59.599 58.000 0.276 0.000 1.239 67 F CB -0.547 38.603 39.000 0.250 0.000 0.991 67 F HN 0.107 nan 8.300 nan 0.000 0.474 68 N N 0.509 119.335 118.700 0.210 0.000 2.104 68 N HA -0.204 4.536 4.740 -0.001 0.000 0.190 68 N C 1.886 177.468 175.510 0.120 0.000 1.024 68 N CA 1.606 54.743 53.050 0.145 0.000 0.853 68 N CB -0.536 37.996 38.487 0.075 0.000 1.008 68 N HN 0.524 nan 8.380 nan 0.000 0.424 69 Q N 0.235 120.107 119.800 0.119 0.000 2.124 69 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 69 Q C 1.050 177.115 176.000 0.109 0.000 0.977 69 Q CA 1.070 56.929 55.803 0.093 0.000 0.850 69 Q CB 0.020 28.805 28.738 0.078 0.000 0.901 69 Q HN 0.328 nan 8.270 nan 0.000 0.429 70 D N -0.260 120.251 120.400 0.184 0.000 2.144 70 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 70 D C 1.929 178.352 176.300 0.206 0.000 0.978 70 D CA 0.729 54.853 54.000 0.208 0.000 0.833 70 D CB -0.031 40.977 40.800 0.346 0.000 0.961 70 D HN 0.033 nan 8.370 nan 0.000 0.470 71 V N 1.156 121.145 119.914 0.125 0.000 2.307 71 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 71 V C 2.182 178.252 176.094 -0.040 0.000 1.045 71 V CA 1.707 63.971 62.300 -0.060 0.000 1.024 71 V CB -0.387 31.109 31.823 -0.545 0.000 0.651 71 V HN 0.106 nan 8.190 nan 0.000 0.449 72 D N 0.466 120.865 120.400 -0.002 0.000 2.104 72 D HA -0.179 4.460 4.640 -0.001 0.000 0.194 72 D C 2.144 178.443 176.300 -0.002 0.000 0.994 72 D CA 1.845 55.851 54.000 0.009 0.000 0.830 72 D CB -0.134 40.689 40.800 0.039 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.558 123.387 122.820 0.014 0.000 1.933 73 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 73 A C 2.406 179.977 177.584 -0.021 0.000 1.175 73 A CA 2.380 54.415 52.037 -0.002 0.000 0.628 73 A CB -0.926 18.078 19.000 0.007 0.000 0.814 73 A HN 0.319 nan 8.150 nan 0.000 0.444 74 A N -0.408 122.411 122.820 -0.001 0.000 1.877 74 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 74 A C 2.225 179.769 177.584 -0.067 0.000 1.186 74 A CA 1.957 53.990 52.037 -0.007 0.000 0.620 74 A CB -1.003 18.052 19.000 0.091 0.000 0.822 74 A HN 0.459 nan 8.150 nan 0.000 0.443 75 V N -0.255 119.609 119.914 -0.084 0.000 2.358 75 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 75 V C 2.618 178.603 176.094 -0.182 0.000 1.047 75 V CA 2.239 64.438 62.300 -0.169 0.000 1.035 75 V CB -0.869 30.884 31.823 -0.117 0.000 0.658 75 V HN 0.546 nan 8.190 nan 0.000 0.452 76 R N 1.216 121.655 120.500 -0.101 0.000 2.096 76 R HA -0.067 4.273 4.340 -0.001 0.000 0.235 76 R C 2.270 178.516 176.300 -0.090 0.000 1.127 76 R CA 1.610 57.661 56.100 -0.083 0.000 0.968 76 R CB -1.225 29.048 30.300 -0.044 0.000 0.861 76 R HN 0.488 nan 8.270 nan 0.000 0.440 77 G N 0.165 108.914 108.800 -0.085 0.000 2.418 77 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 77 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 77 G C 1.496 176.336 174.900 -0.100 0.000 1.158 77 G CA 0.957 46.010 45.100 -0.077 0.000 0.771 77 G HN 0.335 nan 8.290 nan 0.000 0.545 78 I N 0.445 120.920 120.570 -0.157 0.000 2.226 78 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 78 I C 2.638 178.647 176.117 -0.180 0.000 1.100 78 I CA 0.725 61.905 61.300 -0.200 0.000 1.374 78 I CB -0.151 37.604 38.000 -0.408 0.000 1.057 78 I HN 0.123 nan 8.210 nan 0.000 0.413 79 L N 0.043 121.144 121.223 -0.203 0.000 2.191 79 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 79 L C 2.419 179.252 176.870 -0.061 0.000 1.103 79 L CA 1.263 56.031 54.840 -0.120 0.000 0.769 79 L CB -0.554 41.446 42.059 -0.099 0.000 0.908 79 L HN 0.218 nan 8.230 nan 0.000 0.438 80 R N -0.514 119.949 120.500 -0.061 0.000 2.275 80 R HA 0.028 4.367 4.340 -0.001 0.000 0.199 80 R C 0.737 177.019 176.300 -0.030 0.000 0.989 80 R CA -0.077 56.001 56.100 -0.037 0.000 1.016 80 R CB -0.065 30.213 30.300 -0.035 0.000 0.918 80 R HN 0.221 nan 8.270 nan 0.000 0.473 81 N N 0.608 119.286 118.700 -0.036 0.000 2.422 81 N HA 0.105 4.844 4.740 -0.001 0.000 0.266 81 N C 0.331 175.835 175.510 -0.009 0.000 1.007 81 N CA 0.030 53.067 53.050 -0.022 0.000 0.941 81 N CB 1.729 40.200 38.487 -0.027 0.000 1.115 81 N HN 0.022 nan 8.380 nan 0.000 0.492 82 A N 4.548 127.367 122.820 -0.003 0.000 2.070 82 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 82 A C 1.864 179.455 177.584 0.011 0.000 1.159 82 A CA 1.124 53.164 52.037 0.005 0.000 0.656 82 A CB -0.027 18.975 19.000 0.004 0.000 0.800 82 A HN 0.627 nan 8.150 nan 0.000 0.453 83 K N -0.574 119.833 120.400 0.011 0.000 2.262 83 K HA 0.207 4.526 4.320 -0.001 0.000 0.200 83 K C 1.689 178.305 176.600 0.027 0.000 1.049 83 K CA 0.538 56.836 56.287 0.018 0.000 0.979 83 K CB -0.198 32.313 32.500 0.017 0.000 0.773 83 K HN 0.533 nan 8.250 nan 0.000 0.474 84 L N 0.440 121.677 121.223 0.023 0.000 2.168 84 L HA 0.012 4.351 4.340 -0.001 0.000 0.203 84 L C 2.562 179.477 176.870 0.074 0.000 1.078 84 L CA 0.589 55.453 54.840 0.040 0.000 0.780 84 L CB -0.332 41.731 42.059 0.007 0.000 0.939 84 L HN 0.089 nan 8.230 nan 0.000 0.451 85 K N 0.782 121.211 120.400 0.048 0.000 2.034 85 K HA -0.199 4.120 4.320 -0.001 0.000 0.214 85 K C -0.568 176.109 176.600 0.128 0.000 1.051 85 K CA 1.978 58.313 56.287 0.080 0.000 0.931 85 K CB -0.837 31.685 32.500 0.037 0.000 0.715 85 K HN 0.178 nan 8.250 nan 0.000 0.446 86 P HA -0.108 nan 4.420 nan 0.000 0.218 86 P C 1.501 178.853 177.300 0.086 0.000 1.149 86 P CA 1.025 64.170 63.100 0.075 0.000 0.817 86 P CB -0.033 31.693 31.700 0.044 0.000 0.785 87 V N -0.952 119.021 119.914 0.097 0.000 2.307 87 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 87 V C 2.563 178.741 176.094 0.139 0.000 1.045 87 V CA 1.682 64.041 62.300 0.098 0.000 1.024 87 V CB -1.636 30.237 31.823 0.083 0.000 0.651 87 V HN -0.021 nan 8.190 nan 0.000 0.449 88 Y N 1.524 121.855 120.300 0.052 0.000 2.165 88 Y HA -0.259 4.290 4.550 -0.003 0.000 0.286 88 Y C 2.349 178.282 175.900 0.055 0.000 1.155 88 Y CA 2.090 60.226 58.100 0.061 0.000 1.164 88 Y CB -0.305 38.180 38.460 0.041 0.000 0.978 88 Y HN 0.284 nan 8.280 nan 0.000 0.513 89 D N -0.784 119.713 120.400 0.162 0.000 2.219 89 D HA -0.147 4.492 4.640 -0.001 0.000 0.205 89 D C 2.347 178.646 176.300 -0.001 0.000 0.970 89 D CA 1.464 55.502 54.000 0.063 0.000 0.851 89 D CB -0.365 40.499 40.800 0.107 0.000 0.943 89 D HN 0.500 nan 8.370 nan 0.000 0.488 90 S N -0.537 115.176 115.700 0.022 0.000 2.522 90 S HA -0.005 4.464 4.470 -0.001 0.000 0.227 90 S C 1.042 175.665 174.600 0.038 0.000 0.986 90 S CA -0.048 58.169 58.200 0.028 0.000 0.929 90 S CB -0.196 63.028 63.200 0.040 0.000 0.769 90 S HN 0.101 nan 8.310 nan 0.000 0.529 91 L N 2.925 124.142 121.223 -0.010 0.000 2.421 91 L HA 0.359 4.698 4.340 -0.001 0.000 0.263 91 L C 0.566 177.390 176.870 -0.077 0.000 1.122 91 L CA -0.926 53.915 54.840 0.002 0.000 0.804 91 L CB 0.440 42.472 42.059 -0.046 0.000 1.150 91 L HN 0.368 nan 8.230 nan 0.000 0.457 92 D N 1.121 121.483 120.400 -0.063 0.000 2.377 92 D HA 0.093 4.732 4.640 -0.001 0.000 0.245 92 D C 0.796 176.999 176.300 -0.161 0.000 1.196 92 D CA -0.144 53.796 54.000 -0.100 0.000 0.962 92 D CB 1.309 42.046 40.800 -0.104 0.000 1.127 92 D HN 0.571 nan 8.370 nan 0.000 0.471 93 A N 0.775 123.517 122.820 -0.131 0.000 1.917 93 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 93 A C 2.378 179.860 177.584 -0.170 0.000 1.182 93 A CA 1.832 53.801 52.037 -0.114 0.000 0.633 93 A CB -0.976 18.004 19.000 -0.033 0.000 0.819 93 A HN 0.450 nan 8.150 nan 0.000 0.448 94 V N -0.101 119.644 119.914 -0.281 0.000 2.261 94 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 94 V C 2.628 178.385 176.094 -0.561 0.000 1.047 94 V CA 2.304 64.255 62.300 -0.582 0.000 1.015 94 V CB -0.846 30.512 31.823 -0.776 0.000 0.642 94 V HN 0.537 nan 8.190 nan 0.000 0.446 95 R N -0.305 119.949 120.500 -0.410 0.000 2.092 95 R HA -0.090 4.249 4.340 -0.001 0.000 0.231 95 R C 2.522 178.687 176.300 -0.226 0.000 1.119 95 R CA 1.194 57.102 56.100 -0.320 0.000 0.970 95 R CB -0.346 29.853 30.300 -0.168 0.000 0.864 95 R HN 0.475 nan 8.270 nan 0.000 0.440 96 R N 0.379 120.748 120.500 -0.219 0.000 2.105 96 R HA -0.105 4.234 4.340 -0.001 0.000 0.239 96 R C 2.301 178.578 176.300 -0.038 0.000 1.135 96 R CA 1.397 57.382 56.100 -0.192 0.000 0.967 96 R CB -0.337 29.740 30.300 -0.371 0.000 0.861 96 R HN 0.213 nan 8.270 nan 0.000 0.442 97 A N 1.135 123.880 122.820 -0.125 0.000 1.933 97 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 97 A C 2.358 179.843 177.584 -0.164 0.000 1.175 97 A CA 1.581 53.575 52.037 -0.071 0.000 0.628 97 A CB -0.551 18.483 19.000 0.057 0.000 0.814 97 A HN 0.393 nan 8.150 nan 0.000 0.444 98 A N -0.096 122.489 122.820 -0.390 0.000 1.902 98 A HA 0.155 4.474 4.320 -0.001 0.000 0.217 98 A C 2.482 179.835 177.584 -0.384 0.000 1.181 98 A CA 2.042 53.719 52.037 -0.599 0.000 0.623 98 A CB -0.943 17.163 19.000 -1.489 0.000 0.818 98 A HN 1.034 nan 8.150 nan 0.000 0.443 99 A N -0.095 122.643 122.820 -0.137 0.000 1.930 99 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 99 A C 2.084 179.731 177.584 0.105 0.000 1.175 99 A CA 1.470 53.625 52.037 0.197 0.000 0.627 99 A CB -0.585 18.644 19.000 0.383 0.000 0.815 99 A HN 0.503 nan 8.150 nan 0.000 0.443 100 I N -0.001 120.620 120.570 0.086 0.000 2.252 100 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 100 I C 2.483 178.634 176.117 0.056 0.000 1.102 100 I CA 1.292 62.625 61.300 0.056 0.000 1.385 100 I CB -0.450 37.568 38.000 0.029 0.000 1.064 100 I HN 0.397 nan 8.210 nan 0.000 0.414 101 N N 1.453 120.163 118.700 0.017 0.000 2.069 101 N HA -0.197 4.542 4.740 -0.001 0.000 0.191 101 N C 1.958 177.542 175.510 0.124 0.000 1.031 101 N CA 1.793 54.876 53.050 0.054 0.000 0.852 101 N CB -0.103 38.402 38.487 0.031 0.000 1.018 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.054 119.567 119.600 0.036 0.000 2.080 102 M HA -0.144 4.335 4.480 -0.001 0.000 0.260 102 M C 2.237 178.497 176.300 -0.067 0.000 1.068 102 M CA 1.170 56.410 55.300 -0.101 0.000 1.109 102 M CB -0.224 32.191 32.600 -0.309 0.000 1.342 102 M HN -0.047 nan 8.290 nan 0.000 0.405 103 V N -0.200 119.707 119.914 -0.012 0.000 2.343 103 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 103 V C 2.097 178.228 176.094 0.061 0.000 1.051 103 V CA 1.859 64.157 62.300 -0.004 0.000 1.036 103 V CB -0.740 31.076 31.823 -0.011 0.000 0.654 103 V HN 0.375 nan 8.190 nan 0.000 0.451 104 F N 0.456 120.395 119.950 -0.019 0.000 2.171 104 F HA -0.234 4.292 4.527 -0.002 0.000 0.300 104 F C 2.552 178.375 175.800 0.037 0.000 1.090 104 F CA 2.349 60.361 58.000 0.020 0.000 1.293 104 F CB -0.088 38.943 39.000 0.052 0.000 1.013 104 F HN 0.137 nan 8.300 nan 0.000 0.486 105 Q N 0.092 120.068 119.800 0.293 0.000 2.062 105 Q HA -0.163 4.176 4.340 -0.001 0.000 0.196 105 Q C 1.980 178.029 176.000 0.082 0.000 0.967 105 Q CA 1.827 57.764 55.803 0.222 0.000 0.832 105 Q CB -0.067 28.832 28.738 0.268 0.000 0.899 105 Q HN 0.613 nan 8.270 nan 0.000 0.442 106 M N -2.221 117.388 119.600 0.014 0.000 2.313 106 M HA 0.412 4.891 4.480 -0.001 0.000 0.273 106 M C 0.371 176.655 176.300 -0.028 0.000 1.049 106 M CA 0.459 55.756 55.300 -0.006 0.000 1.004 106 M CB 1.343 33.915 32.600 -0.047 0.000 1.461 106 M HN 0.110 nan 8.290 nan 0.000 0.514 107 G N 2.416 111.187 108.800 -0.048 0.000 2.733 107 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.686 107 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.686 107 G C 0.080 174.953 174.900 -0.046 0.000 1.373 107 G CA 0.077 45.145 45.100 -0.055 0.000 0.838 107 G HN 0.714 nan 8.290 nan 0.000 0.588 108 E N -0.386 119.788 120.200 -0.044 0.000 2.150 108 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 108 E C 2.083 178.672 176.600 -0.017 0.000 0.985 108 E CA 1.905 58.282 56.400 -0.037 0.000 0.814 108 E CB -0.358 29.316 29.700 -0.043 0.000 0.752 108 E HN 0.551 nan 8.360 nan 0.000 0.466 109 T N 0.809 115.356 114.554 -0.012 0.000 2.708 109 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 109 T C 1.812 176.531 174.700 0.032 0.000 1.037 109 T CA 1.461 63.564 62.100 0.006 0.000 1.146 109 T CB -0.679 68.190 68.868 0.001 0.000 0.865 109 T HN 0.472 nan 8.240 nan 0.000 0.435 110 G N 1.383 110.203 108.800 0.033 0.000 2.480 110 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 110 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 110 G C 1.706 176.686 174.900 0.133 0.000 1.200 110 G CA 1.150 46.299 45.100 0.082 0.000 0.782 110 G HN 0.435 nan 8.290 nan 0.000 0.554 111 V N 1.725 121.640 119.914 0.001 0.000 2.407 111 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 111 V C 3.307 179.441 176.094 0.066 0.000 1.055 111 V CA 1.906 64.158 62.300 -0.080 0.000 1.049 111 V CB -0.945 30.775 31.823 -0.171 0.000 0.662 111 V HN 0.492 nan 8.190 nan 0.000 0.455 112 A N 0.634 123.487 122.820 0.054 0.000 2.125 112 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 112 A C 2.212 179.855 177.584 0.099 0.000 1.156 112 A CA 1.533 53.606 52.037 0.060 0.000 0.671 112 A CB -0.839 18.177 19.000 0.028 0.000 0.794 112 A HN 0.571 nan 8.150 nan 0.000 0.459 113 G N -2.115 106.773 108.800 0.147 0.000 2.848 113 G HA2 0.179 4.138 3.960 -0.001 0.000 0.208 113 G HA3 0.179 4.138 3.960 -0.001 0.000 0.208 113 G C 0.184 175.157 174.900 0.121 0.000 1.152 113 G CA -0.093 45.074 45.100 0.111 0.000 0.789 113 G HN 0.346 nan 8.290 nan 0.000 0.531 114 F N 1.844 121.775 119.950 -0.031 0.000 2.660 114 F HA 0.268 4.793 4.527 -0.003 0.000 0.342 114 F C 1.892 177.674 175.800 -0.030 0.000 1.195 114 F CA -0.593 57.390 58.000 -0.029 0.000 1.300 114 F CB -0.120 38.850 39.000 -0.050 0.000 1.616 114 F HN -0.082 nan 8.300 nan 0.000 0.592 115 T N -0.249 114.357 114.554 0.087 0.000 2.624 115 T HA -0.252 4.098 4.350 -0.001 0.000 0.268 115 T C 2.031 176.750 174.700 0.033 0.000 1.041 115 T CA 1.885 64.013 62.100 0.046 0.000 1.159 115 T CB -0.058 68.817 68.868 0.012 0.000 0.863 115 T HN 0.353 nan 8.240 nan 0.000 0.434 116 N N 0.883 119.596 118.700 0.021 0.000 2.188 116 N HA -0.010 4.729 4.740 -0.001 0.000 0.184 116 N C 2.166 177.688 175.510 0.021 0.000 1.018 116 N CA 0.963 54.018 53.050 0.009 0.000 0.858 116 N CB -0.492 37.991 38.487 -0.006 0.000 0.989 116 N HN 0.272 nan 8.380 nan 0.000 0.426 117 S N 1.117 116.857 115.700 0.066 0.000 2.387 117 S HA 0.116 4.585 4.470 -0.001 0.000 0.226 117 S C 2.137 176.731 174.600 -0.010 0.000 1.026 117 S CA 0.299 58.529 58.200 0.051 0.000 0.972 117 S CB -0.105 63.179 63.200 0.140 0.000 0.814 117 S HN 0.214 nan 8.310 nan 0.000 0.477 118 L N 1.198 122.432 121.223 0.017 0.000 2.012 118 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 118 L C 2.750 179.605 176.870 -0.024 0.000 1.073 118 L CA 1.452 56.285 54.840 -0.011 0.000 0.748 118 L CB -0.462 41.609 42.059 0.021 0.000 0.891 118 L HN 0.267 nan 8.230 nan 0.000 0.431 119 R N 0.206 120.695 120.500 -0.019 0.000 2.073 119 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 119 R C 2.340 178.600 176.300 -0.067 0.000 1.134 119 R CA 1.581 57.660 56.100 -0.035 0.000 0.952 119 R CB -0.171 30.112 30.300 -0.028 0.000 0.850 119 R HN 0.269 nan 8.270 nan 0.000 0.433 120 M N 0.479 120.037 119.600 -0.070 0.000 2.117 120 M HA -0.179 4.300 4.480 -0.001 0.000 0.262 120 M C 2.238 178.440 176.300 -0.162 0.000 1.065 120 M CA 1.582 56.818 55.300 -0.107 0.000 1.114 120 M CB -0.168 32.389 32.600 -0.071 0.000 1.361 120 M HN 0.199 nan 8.290 nan 0.000 0.408 121 L N -0.465 120.693 121.223 -0.110 0.000 2.046 121 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 121 L C 2.627 179.428 176.870 -0.116 0.000 1.077 121 L CA 1.471 56.270 54.840 -0.068 0.000 0.747 121 L CB -0.708 41.325 42.059 -0.044 0.000 0.896 121 L HN 0.408 nan 8.230 nan 0.000 0.432 122 Q N 0.093 119.844 119.800 -0.082 0.000 2.170 122 Q HA -0.236 4.103 4.340 -0.001 0.000 0.203 122 Q C 1.925 177.838 176.000 -0.145 0.000 0.976 122 Q CA 1.398 57.160 55.803 -0.069 0.000 0.858 122 Q CB 0.102 28.818 28.738 -0.037 0.000 0.907 122 Q HN 0.524 nan 8.270 nan 0.000 0.433 123 Q N -0.154 119.527 119.800 -0.199 0.000 2.403 123 Q HA 0.034 4.373 4.340 -0.001 0.000 0.203 123 Q C -0.519 175.237 176.000 -0.407 0.000 0.932 123 Q CA 0.227 55.892 55.803 -0.231 0.000 0.945 123 Q CB 0.455 29.078 28.738 -0.192 0.000 1.045 123 Q HN 0.234 nan 8.270 nan 0.000 0.511 124 K N -0.002 119.970 120.400 -0.714 0.000 3.192 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.278 124 K C -0.625 175.168 176.600 -1.345 0.000 1.164 124 K CA 0.521 55.930 56.287 -1.463 0.000 0.816 124 K CB -1.431 30.494 32.500 -0.960 0.000 1.256 124 K HN 0.218 nan 8.250 nan 0.000 0.497 125 R N 0.502 120.522 120.500 -0.799 0.000 3.171 125 R HA 0.110 4.449 4.340 -0.001 0.000 0.241 125 R C 0.672 176.827 176.300 -0.242 0.000 1.421 125 R CA -0.341 55.498 56.100 -0.434 0.000 1.444 125 R CB -0.164 29.993 30.300 -0.240 0.000 1.247 125 R HN 0.272 nan 8.270 nan 0.000 0.636 126 W N 0.752 122.050 121.300 -0.004 0.000 2.333 126 W HA -0.177 4.483 4.660 0.000 0.000 0.316 126 W C 1.285 177.813 176.519 0.015 0.000 1.215 126 W CA 0.450 57.801 57.345 0.009 0.000 1.278 126 W CB -0.063 29.412 29.460 0.025 0.000 1.154 126 W HN 0.369 nan 8.180 nan 0.000 0.486 127 D N 0.197 120.734 120.400 0.228 0.000 2.144 127 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 127 D C 1.795 178.147 176.300 0.086 0.000 0.978 127 D CA 1.416 55.498 54.000 0.137 0.000 0.833 127 D CB -0.477 40.380 40.800 0.095 0.000 0.961 127 D HN 0.288 nan 8.370 nan 0.000 0.470 128 E N 0.433 120.664 120.200 0.052 0.000 2.077 128 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 128 E C 2.100 178.719 176.600 0.032 0.000 0.989 128 E CA 1.021 57.433 56.400 0.021 0.000 0.800 128 E CB -0.063 29.627 29.700 -0.016 0.000 0.746 128 E HN 0.203 nan 8.360 nan 0.000 0.452 129 A N 1.416 124.264 122.820 0.048 0.000 1.933 129 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 129 A C 2.378 180.013 177.584 0.084 0.000 1.175 129 A CA 1.717 53.783 52.037 0.048 0.000 0.628 129 A CB -0.672 18.353 19.000 0.042 0.000 0.814 129 A HN 0.301 nan 8.150 nan 0.000 0.444 130 A N -0.668 122.224 122.820 0.119 0.000 1.902 130 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 130 A C 2.245 179.873 177.584 0.072 0.000 1.181 130 A CA 1.802 53.918 52.037 0.131 0.000 0.623 130 A CB -0.915 18.170 19.000 0.141 0.000 0.818 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 V N 1.085 121.025 119.914 0.042 0.000 2.358 131 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 131 V C 2.519 178.611 176.094 -0.003 0.000 1.047 131 V CA 2.125 64.423 62.300 -0.003 0.000 1.035 131 V CB -0.860 30.963 31.823 -0.000 0.000 0.658 131 V HN 0.749 nan 8.190 nan 0.000 0.452 132 N N 0.206 118.925 118.700 0.032 0.000 2.188 132 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 132 N C 1.867 177.446 175.510 0.116 0.000 1.018 132 N CA 1.300 54.377 53.050 0.046 0.000 0.858 132 N CB -0.071 38.443 38.487 0.046 0.000 0.989 132 N HN 0.430 nan 8.380 nan 0.000 0.426 133 L N 0.752 122.089 121.223 0.191 0.000 2.191 133 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 133 L C 2.419 179.507 176.870 0.364 0.000 1.103 133 L CA 1.041 56.124 54.840 0.406 0.000 0.769 133 L CB -0.320 42.014 42.059 0.457 0.000 0.908 133 L HN 0.175 nan 8.230 nan 0.000 0.438 134 A N -0.447 122.396 122.820 0.038 0.000 2.119 134 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 134 A C 1.283 178.705 177.584 -0.270 0.000 1.152 134 A CA 0.545 52.347 52.037 -0.392 0.000 0.708 134 A CB -0.204 18.324 19.000 -0.787 0.000 0.805 134 A HN 0.250 nan 8.150 nan 0.000 0.460 135 K N 1.867 122.230 120.400 -0.062 0.000 2.480 135 K HA 0.241 4.560 4.320 -0.001 0.000 0.241 135 K C -0.560 176.071 176.600 0.051 0.000 1.261 135 K CA 0.228 56.504 56.287 -0.019 0.000 1.193 135 K CB -0.164 32.320 32.500 -0.028 0.000 1.598 135 K HN 0.504 nan 8.250 nan 0.000 0.278 136 S N -1.175 114.618 115.700 0.154 0.000 2.570 136 S HA 0.284 4.754 4.470 -0.001 0.000 0.270 136 S C 0.507 175.265 174.600 0.263 0.000 1.149 136 S CA -1.196 57.120 58.200 0.193 0.000 0.837 136 S CB 1.881 65.326 63.200 0.409 0.000 1.124 136 S HN 0.478 nan 8.310 nan 0.000 0.465 137 R N -0.245 120.386 120.500 0.219 0.000 2.096 137 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 137 R C 1.839 178.329 176.300 0.316 0.000 1.127 137 R CA 1.855 58.084 56.100 0.215 0.000 0.968 137 R CB -0.465 29.935 30.300 0.167 0.000 0.861 137 R HN 0.788 nan 8.270 nan 0.000 0.440 138 W N 0.755 122.186 121.300 0.218 0.000 2.318 138 W HA -0.318 4.342 4.660 -0.000 0.000 0.313 138 W C 1.834 178.486 176.519 0.221 0.000 1.221 138 W CA 1.953 59.442 57.345 0.240 0.000 1.266 138 W CB -0.950 28.730 29.460 0.366 0.000 1.150 138 W HN 0.214 nan 8.180 nan 0.000 0.496 139 Y N 1.530 121.865 120.300 0.058 0.000 2.200 139 Y HA -0.194 4.355 4.550 -0.001 0.000 0.290 139 Y C 2.126 177.948 175.900 -0.129 0.000 1.137 139 Y CA 2.670 60.610 58.100 -0.267 0.000 1.163 139 Y CB -0.933 37.470 38.460 -0.095 0.000 0.988 139 Y HN 0.005 nan 8.280 nan 0.000 0.518 140 N N -0.541 118.224 118.700 0.108 0.000 2.244 140 N HA -0.160 4.579 4.740 -0.001 0.000 0.183 140 N C 1.610 177.083 175.510 -0.062 0.000 1.016 140 N CA 1.249 54.309 53.050 0.017 0.000 0.866 140 N CB -0.059 38.495 38.487 0.112 0.000 0.980 140 N HN 0.342 nan 8.380 nan 0.000 0.430 141 Q N -0.507 119.282 119.800 -0.020 0.000 2.163 141 Q HA 0.066 4.405 4.340 -0.001 0.000 0.198 141 Q C 0.453 176.413 176.000 -0.067 0.000 0.954 141 Q CA 1.054 56.849 55.803 -0.014 0.000 0.851 141 Q CB -0.008 28.766 28.738 0.061 0.000 0.928 141 Q HN 0.433 nan 8.270 nan 0.000 0.459 142 T N -1.922 112.549 114.554 -0.138 0.000 3.410 142 T HA 0.304 4.653 4.350 -0.001 0.000 0.328 142 T C -2.342 172.145 174.700 -0.355 0.000 1.567 142 T CA -1.559 60.440 62.100 -0.170 0.000 1.626 142 T CB 1.352 70.188 68.868 -0.054 0.000 0.939 142 T HN -0.104 nan 8.240 nan 0.000 0.656 143 P HA -0.061 nan 4.420 nan 0.000 0.217 143 P C 1.287 178.316 177.300 -0.453 0.000 1.150 143 P CA 0.977 63.681 63.100 -0.661 0.000 0.832 143 P CB 0.220 31.560 31.700 -0.600 0.000 0.787 144 N N -0.193 118.342 118.700 -0.275 0.000 2.142 144 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 144 N C 1.997 177.401 175.510 -0.176 0.000 1.023 144 N CA 0.880 53.813 53.050 -0.195 0.000 0.852 144 N CB -0.648 37.758 38.487 -0.137 0.000 0.998 144 N HN 0.166 nan 8.380 nan 0.000 0.424 145 R N 0.868 121.278 120.500 -0.151 0.000 2.075 145 R HA 0.015 4.354 4.340 -0.001 0.000 0.232 145 R C 1.999 178.235 176.300 -0.107 0.000 1.126 145 R CA 1.255 57.315 56.100 -0.067 0.000 0.963 145 R CB -0.180 30.137 30.300 0.030 0.000 0.858 145 R HN 0.153 nan 8.270 nan 0.000 0.435 146 A N 1.437 124.034 122.820 -0.372 0.000 1.908 146 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 146 A C 1.991 179.414 177.584 -0.269 0.000 1.181 146 A CA 1.579 53.186 52.037 -0.717 0.000 0.627 146 A CB -0.332 17.811 19.000 -1.429 0.000 0.818 146 A HN 0.331 nan 8.150 nan 0.000 0.445 147 K N -0.652 119.641 120.400 -0.178 0.000 2.057 147 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 147 K C 2.307 178.898 176.600 -0.015 0.000 1.049 147 K CA 1.450 57.721 56.287 -0.026 0.000 0.931 147 K CB -0.215 32.259 32.500 -0.044 0.000 0.714 147 K HN 0.409 nan 8.250 nan 0.000 0.440 148 R N 0.507 120.960 120.500 -0.077 0.000 2.081 148 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 148 R C 2.341 178.691 176.300 0.083 0.000 1.131 148 R CA 1.183 57.210 56.100 -0.122 0.000 0.960 148 R CB -0.416 29.643 30.300 -0.402 0.000 0.856 148 R HN 0.019 nan 8.270 nan 0.000 0.436 149 V N 1.373 121.398 119.914 0.184 0.000 2.358 149 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 149 V C 2.268 178.508 176.094 0.243 0.000 1.047 149 V CA 1.589 64.042 62.300 0.255 0.000 1.035 149 V CB -0.342 31.748 31.823 0.445 0.000 0.658 149 V HN 0.257 nan 8.190 nan 0.000 0.452 150 I N 0.001 120.767 120.570 0.327 0.000 2.163 150 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 150 I C 2.520 178.777 176.117 0.233 0.000 1.085 150 I CA 1.962 63.480 61.300 0.363 0.000 1.347 150 I CB -0.623 37.540 38.000 0.271 0.000 1.044 150 I HN 0.294 nan 8.210 nan 0.000 0.408 151 T N -0.120 114.513 114.554 0.131 0.000 2.833 151 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 151 T C 1.860 176.577 174.700 0.027 0.000 1.054 151 T CA 1.802 63.946 62.100 0.074 0.000 1.135 151 T CB -0.242 68.649 68.868 0.039 0.000 0.869 151 T HN 0.394 nan 8.240 nan 0.000 0.466 152 T N 1.484 116.044 114.554 0.009 0.000 2.777 152 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 152 T C 1.499 176.078 174.700 -0.201 0.000 1.040 152 T CA 0.946 62.962 62.100 -0.139 0.000 1.141 152 T CB -0.397 68.366 68.868 -0.175 0.000 0.868 152 T HN 0.281 nan 8.240 nan 0.000 0.444 153 F N 1.192 121.089 119.950 -0.089 0.000 2.259 153 F HA 0.159 4.686 4.527 -0.001 0.000 0.298 153 F C 2.529 178.200 175.800 -0.215 0.000 1.088 153 F CA 0.448 58.362 58.000 -0.142 0.000 1.358 153 F CB -0.352 38.668 39.000 0.035 0.000 1.040 153 F HN -0.031 nan 8.300 nan 0.000 0.505 154 R N -0.076 120.496 120.500 0.120 0.000 2.075 154 R HA -0.129 4.211 4.340 -0.001 0.000 0.232 154 R C 2.048 178.268 176.300 -0.134 0.000 1.126 154 R CA 2.000 58.137 56.100 0.063 0.000 0.963 154 R CB -0.324 30.042 30.300 0.110 0.000 0.858 154 R HN 0.380 nan 8.270 nan 0.000 0.435 155 T N -4.432 110.021 114.554 -0.169 0.000 3.014 155 T HA 0.197 4.546 4.350 -0.001 0.000 0.250 155 T C 1.248 175.761 174.700 -0.312 0.000 1.060 155 T CA 0.437 62.419 62.100 -0.197 0.000 1.040 155 T CB 0.710 69.515 68.868 -0.105 0.000 0.971 155 T HN 0.367 nan 8.240 nan 0.000 0.497 156 G N 1.958 110.512 108.800 -0.409 0.000 2.203 156 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.263 156 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.263 156 G C 0.229 174.898 174.900 -0.385 0.000 1.012 156 G CA 0.849 45.678 45.100 -0.452 0.000 0.749 156 G HN 1.257 nan 8.290 nan 0.000 0.512 157 T N -4.786 109.572 114.554 -0.327 0.000 2.888 157 T HA 0.581 4.930 4.350 -0.001 0.000 0.288 157 T C 0.332 174.873 174.700 -0.265 0.000 1.063 157 T CA -0.600 61.343 62.100 -0.262 0.000 1.010 157 T CB 1.340 70.156 68.868 -0.086 0.000 1.214 157 T HN 0.287 nan 8.240 nan 0.000 0.533 158 W N 0.415 121.713 121.300 -0.002 0.000 3.391 158 W HA 0.252 4.912 4.660 -0.001 0.000 0.372 158 W C 0.785 177.361 176.519 0.096 0.000 1.171 158 W CA -0.588 56.790 57.345 0.055 0.000 1.862 158 W CB 0.032 29.506 29.460 0.024 0.000 1.048 158 W HN 0.731 nan 8.180 nan 0.000 0.726 159 D N 0.804 121.330 120.400 0.210 0.000 2.190 159 D HA -0.214 4.426 4.640 -0.001 0.000 0.200 159 D C 2.191 178.563 176.300 0.119 0.000 0.992 159 D CA 1.619 55.704 54.000 0.140 0.000 0.854 159 D CB -0.495 40.346 40.800 0.069 0.000 0.936 159 D HN 0.217 nan 8.370 nan 0.000 0.462 160 A N -0.654 122.237 122.820 0.118 0.000 2.168 160 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 160 A C 1.142 178.632 177.584 -0.157 0.000 1.152 160 A CA 0.691 52.701 52.037 -0.045 0.000 0.716 160 A CB -0.451 18.476 19.000 -0.122 0.000 0.794 160 A HN 0.261 nan 8.150 nan 0.000 0.465 161 Y N -0.181 120.185 120.300 0.111 0.000 2.531 161 Y HA 0.242 4.791 4.550 -0.001 0.000 0.249 161 Y C 0.840 176.765 175.900 0.041 0.000 1.168 161 Y CA -0.197 57.952 58.100 0.082 0.000 1.226 161 Y CB 0.404 38.934 38.460 0.118 0.000 1.177 161 Y HN 0.133 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.486 120.400 0.143 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.338 56.287 0.085 0.000 0.838 162 K CB 0.000 32.555 32.500 0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543