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 1g06_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRSI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.778 176.300 -0.871 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.876 0.000 0.988 1 M CB 0.000 31.685 32.600 -1.526 0.000 1.302 2 N N 1.875 120.130 118.700 -0.741 0.000 3.020 2 N HA 0.453 5.192 4.740 -0.001 0.000 0.248 2 N C -0.147 175.199 175.510 -0.273 0.000 1.480 2 N CA -0.658 52.181 53.050 -0.352 0.000 0.874 2 N CB 0.290 38.734 38.487 -0.071 0.000 1.433 2 N HN 0.626 nan 8.380 nan 0.000 0.530 3 I N -0.216 120.303 120.570 -0.085 0.000 2.194 3 I HA -0.077 4.092 4.170 -0.001 0.000 0.246 3 I C 1.184 177.137 176.117 -0.274 0.000 1.093 3 I CA 1.532 62.721 61.300 -0.185 0.000 1.355 3 I CB -0.529 37.327 38.000 -0.241 0.000 1.046 3 I HN 0.612 nan 8.210 nan 0.000 0.413 4 F N 0.829 120.698 119.950 -0.135 0.000 2.113 4 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 4 F C 2.539 178.375 175.800 0.060 0.000 1.103 4 F CA 1.833 59.798 58.000 -0.057 0.000 1.248 4 F CB -0.696 38.248 39.000 -0.094 0.000 0.999 4 F HN 0.096 nan 8.300 nan 0.000 0.475 5 E N -0.137 120.125 120.200 0.104 0.000 2.110 5 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 5 E C 2.214 178.744 176.600 -0.117 0.000 0.988 5 E CA 1.224 57.611 56.400 -0.023 0.000 0.804 5 E CB -0.264 29.343 29.700 -0.155 0.000 0.745 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.694 120.141 119.600 -0.255 0.000 2.067 6 M HA -0.196 4.283 4.480 -0.001 0.000 0.260 6 M C 2.148 178.346 176.300 -0.170 0.000 1.069 6 M CA 1.566 56.630 55.300 -0.393 0.000 1.117 6 M CB -0.047 32.284 32.600 -0.448 0.000 1.334 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.253 120.905 121.223 -0.109 0.000 2.141 7 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 7 L C 2.597 179.425 176.870 -0.070 0.000 1.094 7 L CA 1.047 55.828 54.840 -0.098 0.000 0.763 7 L CB -0.563 41.358 42.059 -0.232 0.000 0.908 7 L HN 0.353 nan 8.230 nan 0.000 0.437 8 R N 0.759 121.251 120.500 -0.014 0.000 2.120 8 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 8 R C 2.027 178.298 176.300 -0.049 0.000 1.123 8 R CA 1.518 57.552 56.100 -0.110 0.000 0.975 8 R CB -0.398 29.881 30.300 -0.036 0.000 0.866 8 R HN 0.259 nan 8.270 nan 0.000 0.446 9 I N 0.512 121.087 120.570 0.008 0.000 2.202 9 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 9 I C 1.476 177.642 176.117 0.082 0.000 1.091 9 I CA 1.508 62.846 61.300 0.065 0.000 1.368 9 I CB -0.250 37.848 38.000 0.162 0.000 1.058 9 I HN 0.199 nan 8.210 nan 0.000 0.410 10 D N 0.368 120.836 120.400 0.114 0.000 2.144 10 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 10 D C 2.041 178.388 176.300 0.078 0.000 0.978 10 D CA 1.108 55.181 54.000 0.122 0.000 0.833 10 D CB -0.041 40.858 40.800 0.166 0.000 0.961 10 D HN 0.348 nan 8.370 nan 0.000 0.470 11 E N -0.140 120.083 120.200 0.039 0.000 2.389 11 E HA 0.233 4.583 4.350 -0.001 0.000 0.199 11 E C 1.350 177.955 176.600 0.010 0.000 0.978 11 E CA 0.444 56.881 56.400 0.063 0.000 0.912 11 E CB 0.898 30.644 29.700 0.078 0.000 0.907 11 E HN 0.183 nan 8.360 nan 0.000 0.494 12 G N 1.695 110.470 108.800 -0.042 0.000 2.750 12 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.228 12 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.228 12 G C -0.933 173.910 174.900 -0.095 0.000 1.367 12 G CA -0.110 44.947 45.100 -0.072 0.000 0.871 12 G HN 0.178 nan 8.290 nan 0.000 0.560 13 L N -0.074 121.091 121.223 -0.098 0.000 2.439 13 L HA 0.859 5.198 4.340 -0.001 0.000 0.270 13 L C -0.145 176.679 176.870 -0.077 0.000 0.972 13 L CA -0.651 54.144 54.840 -0.074 0.000 0.836 13 L CB 1.715 43.734 42.059 -0.067 0.000 1.255 13 L HN 0.802 nan 8.230 nan 0.000 0.404 14 R N 5.467 125.946 120.500 -0.034 0.000 2.575 14 R HA 0.500 4.839 4.340 -0.001 0.000 0.293 14 R C -0.135 176.218 176.300 0.089 0.000 0.983 14 R CA -0.688 55.392 56.100 -0.033 0.000 0.887 14 R CB 1.892 32.050 30.300 -0.236 0.000 1.184 14 R HN 0.707 nan 8.270 nan 0.000 0.445 15 L N 1.425 122.685 121.223 0.062 0.000 2.607 15 L HA 0.202 4.541 4.340 -0.001 0.000 0.228 15 L C 0.371 177.294 176.870 0.090 0.000 1.123 15 L CA 0.172 55.055 54.840 0.073 0.000 0.890 15 L CB -0.177 41.905 42.059 0.040 0.000 1.103 15 L HN 0.325 nan 8.230 nan 0.000 0.468 16 K N 0.762 121.236 120.400 0.123 0.000 2.328 16 K HA 0.461 4.780 4.320 -0.001 0.000 0.246 16 K C -0.464 176.262 176.600 0.211 0.000 0.955 16 K CA -0.593 55.769 56.287 0.125 0.000 0.817 16 K CB 1.297 33.855 32.500 0.096 0.000 1.208 16 K HN -0.110 nan 8.250 nan 0.000 0.432 17 I N 4.632 125.296 120.570 0.156 0.000 2.775 17 I HA 0.033 4.203 4.170 -0.001 0.000 0.290 17 I C -0.177 176.108 176.117 0.280 0.000 1.203 17 I CA 0.437 61.835 61.300 0.163 0.000 1.433 17 I CB -0.100 37.936 38.000 0.060 0.000 1.354 17 I HN 0.685 nan 8.210 nan 0.000 0.579 18 Y N 4.402 124.807 120.300 0.174 0.000 2.677 18 Y HA 0.615 5.164 4.550 -0.001 0.000 0.334 18 Y C -1.177 174.819 175.900 0.160 0.000 1.154 18 Y CA -1.523 56.668 58.100 0.152 0.000 1.070 18 Y CB 0.965 39.478 38.460 0.088 0.000 1.294 18 Y HN 0.230 nan 8.280 nan 0.000 0.475 19 K N 2.272 122.789 120.400 0.195 0.000 2.185 19 K HA 0.201 4.520 4.320 -0.001 0.000 0.269 19 K C -0.967 175.695 176.600 0.103 0.000 0.987 19 K CA -0.738 55.539 56.287 -0.017 0.000 0.865 19 K CB 1.322 33.763 32.500 -0.099 0.000 1.090 19 K HN 0.862 nan 8.250 nan 0.000 0.450 20 D N 0.661 121.050 120.400 -0.019 0.000 2.376 20 D HA -0.064 4.575 4.640 -0.001 0.000 0.268 20 D C 1.191 177.503 176.300 0.021 0.000 1.252 20 D CA -0.163 53.892 54.000 0.093 0.000 1.041 20 D CB -0.121 40.722 40.800 0.072 0.000 1.109 20 D HN 0.540 nan 8.370 nan 0.000 0.552 21 T N -3.119 111.455 114.554 0.033 0.000 2.929 21 T HA -0.128 4.221 4.350 -0.001 0.000 0.271 21 T C 1.038 175.682 174.700 -0.094 0.000 1.085 21 T CA 0.912 63.004 62.100 -0.012 0.000 1.125 21 T CB -0.246 68.634 68.868 0.020 0.000 0.874 21 T HN 0.403 nan 8.240 nan 0.000 0.494 22 E N 0.885 120.970 120.200 -0.192 0.000 2.474 22 E HA 0.259 4.609 4.350 -0.001 0.000 0.195 22 E C 1.568 177.783 176.600 -0.641 0.000 1.039 22 E CA 0.514 56.673 56.400 -0.402 0.000 0.881 22 E CB 0.182 29.573 29.700 -0.516 0.000 0.970 22 E HN 0.732 nan 8.360 nan 0.000 0.486 23 G N 1.241 109.768 108.800 -0.456 0.000 2.132 23 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.234 23 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.234 23 G C -0.125 174.503 174.900 -0.454 0.000 0.989 23 G CA -0.017 44.840 45.100 -0.404 0.000 0.676 23 G HN 0.291 nan 8.290 nan 0.000 0.522 24 Y N -0.722 119.462 120.300 -0.193 0.000 2.352 24 Y HA 0.568 5.117 4.550 -0.001 0.000 0.326 24 Y C 1.002 176.741 175.900 -0.269 0.000 1.166 24 Y CA -1.426 56.533 58.100 -0.236 0.000 1.182 24 Y CB 0.831 39.218 38.460 -0.121 0.000 1.216 24 Y HN 0.159 nan 8.280 nan 0.000 0.474 25 Y N 1.816 122.173 120.300 0.096 0.000 2.632 25 Y HA 0.123 4.672 4.550 -0.001 0.000 0.329 25 Y C 0.480 176.296 175.900 -0.140 0.000 1.174 25 Y CA 0.455 58.527 58.100 -0.046 0.000 1.469 25 Y CB 0.421 38.873 38.460 -0.015 0.000 1.242 25 Y HN 0.560 nan 8.280 nan 0.000 0.540 26 T N 4.511 118.960 114.554 -0.176 0.000 2.841 26 T HA 0.669 5.018 4.350 -0.001 0.000 0.296 26 T C -1.342 173.121 174.700 -0.394 0.000 1.166 26 T CA -0.735 61.161 62.100 -0.338 0.000 1.007 26 T CB 2.144 70.644 68.868 -0.613 0.000 1.253 26 T HN 0.539 nan 8.240 nan 0.000 0.511 27 I N -0.790 119.724 120.570 -0.093 0.000 3.181 27 I HA 0.575 4.744 4.170 -0.001 0.000 0.311 27 I C 0.636 176.932 176.117 0.299 0.000 1.287 27 I CA 0.411 61.809 61.300 0.164 0.000 0.958 27 I CB 1.524 39.607 38.000 0.139 0.000 1.294 27 I HN 0.921 nan 8.210 nan 0.000 0.467 28 G N 4.001 112.977 108.800 0.292 0.000 2.591 28 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.298 28 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.298 28 G C -0.016 174.990 174.900 0.176 0.000 1.195 28 G CA 0.508 45.722 45.100 0.191 0.000 0.989 28 G HN 0.758 nan 8.290 nan 0.000 0.551 29 I N 2.745 123.380 120.570 0.109 0.000 2.448 29 I HA 0.480 4.649 4.170 -0.001 0.000 0.284 29 I C 1.382 177.629 176.117 0.216 0.000 1.135 29 I CA 0.827 62.111 61.300 -0.027 0.000 1.207 29 I CB 0.254 37.902 38.000 -0.587 0.000 1.548 29 I HN 1.729 nan 8.210 nan 0.000 0.543 30 G N 2.538 111.530 108.800 0.321 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 0.192 175.244 174.900 0.253 0.000 1.025 30 G CA 0.004 45.325 45.100 0.369 0.000 0.769 30 G HN 0.727 nan 8.290 nan 0.000 0.507 31 H N -0.248 118.912 119.070 0.150 0.000 3.004 31 H HA 0.496 5.051 4.556 -0.001 0.000 0.267 31 H C 0.758 176.079 175.328 -0.012 0.000 1.165 31 H CA -0.747 55.333 56.048 0.053 0.000 1.450 31 H CB 0.288 30.103 29.762 0.088 0.000 1.488 31 H HN 0.382 nan 8.280 nan 0.000 0.478 32 L N 5.616 126.580 121.223 -0.433 0.000 2.513 32 L HA 0.041 4.380 4.340 -0.001 0.000 0.272 32 L C -0.141 176.542 176.870 -0.313 0.000 1.187 32 L CA 0.534 55.198 54.840 -0.294 0.000 0.895 32 L CB 0.230 42.144 42.059 -0.243 0.000 1.147 32 L HN 0.859 nan 8.230 nan 0.000 0.483 33 L N 3.164 124.328 121.223 -0.099 0.000 2.221 33 L HA 0.260 4.599 4.340 -0.001 0.000 0.202 33 L C 0.797 177.649 176.870 -0.031 0.000 1.074 33 L CA 0.741 55.574 54.840 -0.012 0.000 0.795 33 L CB -0.014 42.082 42.059 0.063 0.000 0.960 33 L HN 0.812 nan 8.230 nan 0.000 0.458 34 T N -1.898 112.640 114.554 -0.026 0.000 2.907 34 T HA 0.181 4.530 4.350 -0.001 0.000 0.344 34 T C -0.456 174.172 174.700 -0.120 0.000 1.675 34 T CA -0.640 61.426 62.100 -0.056 0.000 1.076 34 T CB 1.431 70.308 68.868 0.015 0.000 1.483 34 T HN -0.019 nan 8.240 nan 0.000 0.487 35 K N 1.038 121.278 120.400 -0.266 0.000 2.393 35 K HA 0.194 4.514 4.320 -0.001 0.000 0.193 35 K C 0.953 177.484 176.600 -0.116 0.000 1.026 35 K CA -0.049 55.929 56.287 -0.516 0.000 1.064 35 K CB 0.363 32.454 32.500 -0.682 0.000 0.833 35 K HN 0.485 nan 8.250 nan 0.000 0.521 36 S N 1.937 117.632 115.700 -0.008 0.000 2.562 36 S HA 0.100 4.569 4.470 -0.001 0.000 0.281 36 S C -1.820 172.886 174.600 0.177 0.000 1.333 36 S CA -1.306 56.936 58.200 0.070 0.000 1.052 36 S CB 0.719 63.953 63.200 0.056 0.000 0.884 36 S HN -0.064 nan 8.310 nan 0.000 0.506 37 P HA 0.088 nan 4.420 nan 0.000 0.242 37 P C -0.044 177.431 177.300 0.292 0.000 1.197 37 P CA 0.286 63.497 63.100 0.184 0.000 0.765 37 P CB -0.057 31.708 31.700 0.108 0.000 0.936 38 S N 0.267 116.109 115.700 0.237 0.000 2.438 38 S HA 0.223 4.692 4.470 -0.001 0.000 0.293 38 S C 0.972 175.565 174.600 -0.011 0.000 1.141 38 S CA -0.704 57.578 58.200 0.137 0.000 1.080 38 S CB 0.296 63.529 63.200 0.056 0.000 0.978 38 S HN -0.150 nan 8.310 nan 0.000 0.479 39 L N 5.950 127.085 121.223 -0.146 0.000 2.187 39 L HA -0.035 4.304 4.340 -0.001 0.000 0.213 39 L C 1.877 178.576 176.870 -0.285 0.000 1.100 39 L CA 1.804 56.355 54.840 -0.481 0.000 0.765 39 L CB -0.650 41.239 42.059 -0.284 0.000 0.904 39 L HN 0.717 nan 8.230 nan 0.000 0.437 40 N N -0.269 118.348 118.700 -0.138 0.000 2.171 40 N HA -0.086 4.653 4.740 -0.001 0.000 0.184 40 N C 1.822 177.283 175.510 -0.081 0.000 1.021 40 N CA 1.331 54.326 53.050 -0.091 0.000 0.854 40 N CB -0.216 38.243 38.487 -0.047 0.000 0.994 40 N HN 0.469 nan 8.380 nan 0.000 0.426 41 A N 1.465 124.247 122.820 -0.063 0.000 1.940 41 A HA -0.027 4.293 4.320 -0.001 0.000 0.219 41 A C 2.402 179.951 177.584 -0.058 0.000 1.176 41 A CA 1.869 53.883 52.037 -0.039 0.000 0.631 41 A CB -0.657 18.339 19.000 -0.006 0.000 0.814 41 A HN 0.336 nan 8.150 nan 0.000 0.446 42 A N -0.385 122.360 122.820 -0.125 0.000 1.898 42 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 42 A C 2.107 179.622 177.584 -0.115 0.000 1.181 42 A CA 1.850 53.799 52.037 -0.146 0.000 0.620 42 A CB -0.387 18.375 19.000 -0.397 0.000 0.819 42 A HN 0.521 nan 8.150 nan 0.000 0.442 43 K N -0.357 119.961 120.400 -0.136 0.000 2.097 43 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 43 K C 2.443 179.014 176.600 -0.048 0.000 1.050 43 K CA 1.316 57.552 56.287 -0.085 0.000 0.938 43 K CB -0.159 32.291 32.500 -0.082 0.000 0.718 43 K HN 0.483 nan 8.250 nan 0.000 0.442 44 S N 0.823 116.496 115.700 -0.044 0.000 2.368 44 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 44 S C 1.792 176.384 174.600 -0.013 0.000 1.029 44 S CA 1.109 59.294 58.200 -0.025 0.000 0.988 44 S CB -0.099 63.088 63.200 -0.022 0.000 0.838 44 S HN 0.180 nan 8.310 nan 0.000 0.462 45 E N 0.947 121.141 120.200 -0.010 0.000 2.077 45 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 45 E C 2.072 178.685 176.600 0.021 0.000 0.989 45 E CA 0.885 57.291 56.400 0.010 0.000 0.800 45 E CB -0.660 29.052 29.700 0.018 0.000 0.746 45 E HN 0.505 nan 8.360 nan 0.000 0.452 46 L N 1.945 123.175 121.223 0.012 0.000 2.012 46 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 46 L C 1.540 178.410 176.870 -0.000 0.000 1.073 46 L CA 1.978 56.826 54.840 0.013 0.000 0.748 46 L CB -0.582 41.479 42.059 0.004 0.000 0.891 46 L HN -0.081 nan 8.230 nan 0.000 0.431 47 D N -0.312 120.084 120.400 -0.006 0.000 2.123 47 D HA -0.240 4.399 4.640 -0.001 0.000 0.196 47 D C 2.143 178.440 176.300 -0.005 0.000 0.992 47 D CA 1.578 55.574 54.000 -0.007 0.000 0.833 47 D CB -0.108 40.687 40.800 -0.009 0.000 0.954 47 D HN 0.440 nan 8.370 nan 0.000 0.455 48 K N 0.619 121.018 120.400 -0.002 0.000 2.097 48 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 48 K C 1.965 178.565 176.600 0.001 0.000 1.050 48 K CA 1.263 57.550 56.287 0.001 0.000 0.938 48 K CB -0.017 32.485 32.500 0.005 0.000 0.718 48 K HN 0.026 nan 8.250 nan 0.000 0.442 49 A N 0.977 123.797 122.820 0.001 0.000 1.930 49 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 49 A C 1.947 179.510 177.584 -0.035 0.000 1.175 49 A CA 1.118 53.145 52.037 -0.016 0.000 0.627 49 A CB -0.289 18.691 19.000 -0.034 0.000 0.815 49 A HN 0.302 nan 8.150 nan 0.000 0.443 50 I N -1.545 119.007 120.570 -0.029 0.000 2.852 50 I HA 0.113 4.282 4.170 -0.001 0.000 0.264 50 I C 1.769 177.878 176.117 -0.013 0.000 1.179 50 I CA 1.389 62.674 61.300 -0.024 0.000 1.480 50 I CB -1.351 36.638 38.000 -0.019 0.000 1.111 50 I HN 0.530 nan 8.210 nan 0.000 0.441 51 G N 2.676 111.470 108.800 -0.010 0.000 2.140 51 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.211 51 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.211 51 G C 0.343 175.240 174.900 -0.005 0.000 1.013 51 G CA 0.373 45.469 45.100 -0.006 0.000 0.705 51 G HN 0.608 nan 8.290 nan 0.000 0.508 52 R N -2.006 118.491 120.500 -0.005 0.000 2.728 52 R HA 0.489 4.828 4.340 -0.001 0.000 0.274 52 R C -1.253 175.045 176.300 -0.005 0.000 1.030 52 R CA -0.897 55.200 56.100 -0.004 0.000 0.876 52 R CB 0.106 30.404 30.300 -0.003 0.000 1.259 52 R HN 0.021 nan 8.270 nan 0.000 0.468 53 N N 0.573 119.271 118.700 -0.004 0.000 2.415 53 N HA 0.064 4.803 4.740 -0.001 0.000 0.250 53 N C 0.627 176.135 175.510 -0.004 0.000 1.127 53 N CA 0.305 53.352 53.050 -0.005 0.000 0.945 53 N CB 1.399 39.883 38.487 -0.005 0.000 1.196 53 N HN 0.665 nan 8.380 nan 0.000 0.499 54 T N 0.138 114.689 114.554 -0.005 0.000 3.010 54 T HA 0.040 4.389 4.350 -0.001 0.000 0.252 54 T C 0.784 175.483 174.700 -0.002 0.000 1.047 54 T CA 0.147 62.246 62.100 -0.002 0.000 1.140 54 T CB -0.110 68.758 68.868 -0.000 0.000 0.885 54 T HN 0.509 nan 8.240 nan 0.000 0.464 55 N N 0.883 119.579 118.700 -0.007 0.000 2.780 55 N HA -0.110 4.629 4.740 -0.001 0.000 0.247 55 N C 0.848 176.355 175.510 -0.005 0.000 1.076 55 N CA 1.387 54.432 53.050 -0.008 0.000 0.688 55 N CB -1.616 36.868 38.487 -0.004 0.000 0.957 55 N HN 1.143 nan 8.380 nan 0.000 0.551 56 G N -2.178 106.617 108.800 -0.008 0.000 2.180 56 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.263 56 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.263 56 G C 0.002 174.916 174.900 0.023 0.000 0.989 56 G CA 0.703 45.803 45.100 -0.000 0.000 0.692 56 G HN 0.981 nan 8.290 nan 0.000 0.526 57 V N 1.498 121.425 119.914 0.020 0.000 2.588 57 V HA 0.779 4.899 4.120 -0.001 0.000 0.304 57 V C 0.456 176.565 176.094 0.025 0.000 1.042 57 V CA -0.465 61.852 62.300 0.029 0.000 0.877 57 V CB 1.860 33.697 31.823 0.023 0.000 0.996 57 V HN 0.672 nan 8.190 nan 0.000 0.425 58 I N 0.936 121.525 120.570 0.032 0.000 3.108 58 I HA 0.901 5.070 4.170 -0.001 0.000 0.312 58 I C 0.214 176.345 176.117 0.024 0.000 1.095 58 I CA -0.635 60.680 61.300 0.025 0.000 1.000 58 I CB 2.552 40.568 38.000 0.026 0.000 1.229 58 I HN 0.650 nan 8.210 nan 0.000 0.454 59 T N -1.029 113.536 114.554 0.019 0.000 2.897 59 T HA 0.336 4.685 4.350 -0.001 0.000 0.278 59 T C 0.754 175.467 174.700 0.022 0.000 0.981 59 T CA -0.463 61.647 62.100 0.018 0.000 0.973 59 T CB 1.843 70.719 68.868 0.013 0.000 1.092 59 T HN 0.875 nan 8.240 nan 0.000 0.543 60 K N 0.086 120.498 120.400 0.019 0.000 2.032 60 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 60 K C 1.613 178.231 176.600 0.030 0.000 1.048 60 K CA 1.940 58.240 56.287 0.022 0.000 0.927 60 K CB -0.383 32.126 32.500 0.014 0.000 0.712 60 K HN 0.615 nan 8.250 nan 0.000 0.441 61 D N 0.533 120.947 120.400 0.023 0.000 2.123 61 D HA -0.162 4.478 4.640 -0.001 0.000 0.196 61 D C 1.694 178.013 176.300 0.032 0.000 0.992 61 D CA 1.265 55.279 54.000 0.024 0.000 0.833 61 D CB -0.053 40.756 40.800 0.014 0.000 0.954 61 D HN 0.350 nan 8.370 nan 0.000 0.455 62 E N 0.166 120.381 120.200 0.026 0.000 2.077 62 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 62 E C 2.092 178.713 176.600 0.035 0.000 0.989 62 E CA 0.962 57.375 56.400 0.021 0.000 0.800 62 E CB -0.052 29.655 29.700 0.012 0.000 0.746 62 E HN 0.213 nan 8.360 nan 0.000 0.452 63 A N 1.343 124.193 122.820 0.049 0.000 1.883 63 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 63 A C 1.922 179.586 177.584 0.133 0.000 1.186 63 A CA 1.680 53.761 52.037 0.073 0.000 0.624 63 A CB -0.471 18.564 19.000 0.058 0.000 0.822 63 A HN 0.183 nan 8.150 nan 0.000 0.444 64 E N -0.754 119.526 120.200 0.133 0.000 2.150 64 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 64 E C 2.068 178.792 176.600 0.207 0.000 0.985 64 E CA 1.313 57.842 56.400 0.214 0.000 0.814 64 E CB -0.088 29.695 29.700 0.138 0.000 0.752 64 E HN 0.687 nan 8.360 nan 0.000 0.466 65 K N 1.077 121.548 120.400 0.118 0.000 2.057 65 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 65 K C 2.036 178.701 176.600 0.108 0.000 1.050 65 K CA 0.788 57.126 56.287 0.086 0.000 0.935 65 K CB 0.002 32.527 32.500 0.040 0.000 0.715 65 K HN 0.052 nan 8.250 nan 0.000 0.439 66 L N 0.211 121.490 121.223 0.092 0.000 2.083 66 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 66 L C 2.350 179.382 176.870 0.270 0.000 1.083 66 L CA 1.314 56.188 54.840 0.057 0.000 0.752 66 L CB -0.429 41.558 42.059 -0.120 0.000 0.899 66 L HN 0.276 nan 8.230 nan 0.000 0.433 67 F N 0.809 120.858 119.950 0.165 0.000 2.102 67 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 67 F C 2.532 178.522 175.800 0.317 0.000 1.105 67 F CA 1.164 59.332 58.000 0.279 0.000 1.239 67 F CB -0.011 39.141 39.000 0.254 0.000 0.991 67 F HN 0.153 nan 8.300 nan 0.000 0.474 68 N N 0.613 119.459 118.700 0.243 0.000 2.104 68 N HA -0.223 4.516 4.740 -0.001 0.000 0.190 68 N C 1.697 177.289 175.510 0.136 0.000 1.024 68 N CA 1.641 54.788 53.050 0.163 0.000 0.853 68 N CB -0.499 38.042 38.487 0.090 0.000 1.008 68 N HN 0.539 nan 8.380 nan 0.000 0.424 69 Q N 0.308 120.190 119.800 0.136 0.000 2.079 69 Q HA -0.104 4.235 4.340 -0.001 0.000 0.200 69 Q C 1.128 177.203 176.000 0.125 0.000 0.974 69 Q CA 1.036 56.904 55.803 0.107 0.000 0.840 69 Q CB 0.029 28.820 28.738 0.089 0.000 0.898 69 Q HN 0.302 nan 8.270 nan 0.000 0.430 70 D N -0.210 120.312 120.400 0.203 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 70 D C 1.921 178.352 176.300 0.218 0.000 0.978 70 D CA 0.771 54.902 54.000 0.218 0.000 0.833 70 D CB -0.000 41.018 40.800 0.363 0.000 0.961 70 D HN 0.036 nan 8.370 nan 0.000 0.470 71 V N 0.891 120.896 119.914 0.152 0.000 2.358 71 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 71 V C 2.093 178.177 176.094 -0.016 0.000 1.047 71 V CA 1.696 63.980 62.300 -0.027 0.000 1.035 71 V CB -0.419 31.095 31.823 -0.516 0.000 0.658 71 V HN 0.082 nan 8.190 nan 0.000 0.452 72 D N 0.359 120.771 120.400 0.020 0.000 2.104 72 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 72 D C 2.135 178.440 176.300 0.007 0.000 0.994 72 D CA 1.691 55.704 54.000 0.022 0.000 0.830 72 D CB -0.173 40.654 40.800 0.045 0.000 0.959 72 D HN 0.370 nan 8.370 nan 0.000 0.452 73 A N 0.401 123.234 122.820 0.021 0.000 1.902 73 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 73 A C 2.368 179.944 177.584 -0.014 0.000 1.181 73 A CA 2.366 54.405 52.037 0.003 0.000 0.623 73 A CB -1.118 17.887 19.000 0.008 0.000 0.818 73 A HN 0.328 nan 8.150 nan 0.000 0.443 74 A N -0.474 122.351 122.820 0.008 0.000 1.883 74 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 74 A C 2.245 179.799 177.584 -0.051 0.000 1.186 74 A CA 1.951 53.991 52.037 0.006 0.000 0.624 74 A CB -1.098 17.960 19.000 0.096 0.000 0.822 74 A HN 0.446 nan 8.150 nan 0.000 0.444 75 V N 0.065 119.939 119.914 -0.067 0.000 2.287 75 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 75 V C 2.639 178.637 176.094 -0.159 0.000 1.053 75 V CA 2.394 64.607 62.300 -0.145 0.000 1.027 75 V CB -0.910 30.849 31.823 -0.106 0.000 0.646 75 V HN 0.535 nan 8.190 nan 0.000 0.447 76 R N 0.202 120.647 120.500 -0.091 0.000 2.096 76 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 76 R C 2.484 178.736 176.300 -0.079 0.000 1.127 76 R CA 1.436 57.491 56.100 -0.076 0.000 0.968 76 R CB -0.822 29.453 30.300 -0.042 0.000 0.861 76 R HN 0.604 nan 8.270 nan 0.000 0.440 77 G N 0.994 109.751 108.800 -0.071 0.000 2.422 77 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 77 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 77 G C 1.438 176.290 174.900 -0.080 0.000 1.146 77 G CA 0.473 45.536 45.100 -0.063 0.000 0.769 77 G HN 0.155 nan 8.290 nan 0.000 0.547 78 I N 0.401 120.898 120.570 -0.122 0.000 2.179 78 I HA -0.132 4.037 4.170 -0.001 0.000 0.242 78 I C 2.592 178.614 176.117 -0.158 0.000 1.088 78 I CA 0.849 62.056 61.300 -0.156 0.000 1.357 78 I CB -0.138 37.682 38.000 -0.299 0.000 1.051 78 I HN 0.117 nan 8.210 nan 0.000 0.409 79 L N -0.081 121.026 121.223 -0.193 0.000 2.275 79 L HA -0.129 4.211 4.340 -0.001 0.000 0.215 79 L C 2.405 179.234 176.870 -0.067 0.000 1.119 79 L CA 1.023 55.784 54.840 -0.133 0.000 0.790 79 L CB -0.518 41.464 42.059 -0.128 0.000 0.919 79 L HN 0.175 nan 8.230 nan 0.000 0.443 80 R N -0.606 119.858 120.500 -0.061 0.000 2.246 80 R HA 0.050 4.390 4.340 -0.001 0.000 0.199 80 R C 0.770 177.054 176.300 -0.027 0.000 0.984 80 R CA -0.097 55.981 56.100 -0.037 0.000 1.015 80 R CB -0.060 30.221 30.300 -0.033 0.000 0.930 80 R HN 0.236 nan 8.270 nan 0.000 0.475 81 N N 1.007 119.688 118.700 -0.031 0.000 2.422 81 N HA 0.061 4.801 4.740 -0.001 0.000 0.264 81 N C 0.480 175.986 175.510 -0.006 0.000 1.063 81 N CA 0.096 53.136 53.050 -0.018 0.000 0.959 81 N CB 1.655 40.130 38.487 -0.020 0.000 1.087 81 N HN 0.048 nan 8.380 nan 0.000 0.483 82 A N 4.426 127.245 122.820 -0.001 0.000 2.019 82 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 82 A C 1.810 179.401 177.584 0.012 0.000 1.164 82 A CA 1.414 53.454 52.037 0.005 0.000 0.644 82 A CB 0.013 19.015 19.000 0.004 0.000 0.805 82 A HN 0.721 nan 8.150 nan 0.000 0.449 83 K N -0.498 119.909 120.400 0.012 0.000 2.211 83 K HA 0.262 4.582 4.320 -0.001 0.000 0.201 83 K C 1.588 178.204 176.600 0.027 0.000 1.052 83 K CA 0.622 56.920 56.287 0.018 0.000 0.973 83 K CB -0.156 32.356 32.500 0.019 0.000 0.766 83 K HN 0.447 nan 8.250 nan 0.000 0.466 84 L N 0.517 121.754 121.223 0.023 0.000 2.162 84 L HA 0.052 4.391 4.340 -0.001 0.000 0.205 84 L C 2.381 179.291 176.870 0.066 0.000 1.086 84 L CA 0.737 55.600 54.840 0.038 0.000 0.778 84 L CB -0.288 41.779 42.059 0.013 0.000 0.928 84 L HN 0.089 nan 8.230 nan 0.000 0.446 85 K N 0.716 121.140 120.400 0.040 0.000 2.044 85 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 85 K C -0.556 176.112 176.600 0.113 0.000 1.049 85 K CA 1.790 58.114 56.287 0.061 0.000 0.927 85 K CB -0.736 31.780 32.500 0.026 0.000 0.713 85 K HN 0.171 nan 8.250 nan 0.000 0.443 86 P HA -0.107 nan 4.420 nan 0.000 0.218 86 P C 1.404 178.758 177.300 0.089 0.000 1.149 86 P CA 0.906 64.050 63.100 0.073 0.000 0.817 86 P CB 0.043 31.770 31.700 0.044 0.000 0.785 87 V N -0.962 119.012 119.914 0.099 0.000 2.270 87 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 87 V C 2.417 178.600 176.094 0.148 0.000 1.043 87 V CA 1.767 64.130 62.300 0.104 0.000 1.014 87 V CB -1.546 30.331 31.823 0.089 0.000 0.645 87 V HN 0.000 nan 8.190 nan 0.000 0.447 88 Y N 1.436 121.768 120.300 0.053 0.000 2.114 88 Y HA -0.308 4.241 4.550 -0.003 0.000 0.282 88 Y C 2.429 178.362 175.900 0.054 0.000 1.165 88 Y CA 2.213 60.348 58.100 0.059 0.000 1.148 88 Y CB -0.309 38.176 38.460 0.042 0.000 0.972 88 Y HN 0.314 nan 8.280 nan 0.000 0.504 89 D N -0.773 119.751 120.400 0.207 0.000 2.182 89 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 89 D C 2.385 178.704 176.300 0.031 0.000 0.986 89 D CA 1.659 55.723 54.000 0.108 0.000 0.847 89 D CB -0.458 40.409 40.800 0.112 0.000 0.942 89 D HN 0.498 nan 8.370 nan 0.000 0.467 90 S N -0.655 115.071 115.700 0.042 0.000 2.489 90 S HA 0.012 4.481 4.470 -0.001 0.000 0.228 90 S C 1.037 175.666 174.600 0.048 0.000 0.995 90 S CA -0.085 58.140 58.200 0.042 0.000 0.934 90 S CB -0.116 63.114 63.200 0.050 0.000 0.771 90 S HN 0.087 nan 8.310 nan 0.000 0.522 91 L N 2.773 124.001 121.223 0.008 0.000 2.439 91 L HA 0.382 4.721 4.340 -0.001 0.000 0.259 91 L C 0.589 177.417 176.870 -0.069 0.000 1.129 91 L CA -0.945 53.905 54.840 0.016 0.000 0.803 91 L CB 0.524 42.572 42.059 -0.018 0.000 1.161 91 L HN 0.380 nan 8.230 nan 0.000 0.462 92 D N 0.817 121.180 120.400 -0.063 0.000 2.398 92 D HA 0.100 4.739 4.640 -0.001 0.000 0.247 92 D C 0.734 176.937 176.300 -0.161 0.000 1.227 92 D CA -0.148 53.792 54.000 -0.101 0.000 0.980 92 D CB 1.373 42.110 40.800 -0.105 0.000 1.106 92 D HN 0.564 nan 8.370 nan 0.000 0.493 93 A N 0.604 123.346 122.820 -0.131 0.000 1.908 93 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 93 A C 2.378 179.862 177.584 -0.165 0.000 1.181 93 A CA 1.583 53.550 52.037 -0.117 0.000 0.627 93 A CB -0.920 18.060 19.000 -0.033 0.000 0.818 93 A HN 0.441 nan 8.150 nan 0.000 0.445 94 V N 0.045 119.795 119.914 -0.274 0.000 2.307 94 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 94 V C 2.587 178.358 176.094 -0.537 0.000 1.045 94 V CA 2.208 64.171 62.300 -0.561 0.000 1.024 94 V CB -0.853 30.504 31.823 -0.775 0.000 0.651 94 V HN 0.535 nan 8.190 nan 0.000 0.449 95 R N -0.228 120.031 120.500 -0.403 0.000 2.120 95 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 95 R C 2.494 178.669 176.300 -0.209 0.000 1.123 95 R CA 1.096 57.007 56.100 -0.316 0.000 0.975 95 R CB -0.350 29.865 30.300 -0.141 0.000 0.866 95 R HN 0.483 nan 8.270 nan 0.000 0.446 96 R N 0.477 120.852 120.500 -0.208 0.000 2.096 96 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 96 R C 2.337 178.616 176.300 -0.035 0.000 1.127 96 R CA 1.383 57.367 56.100 -0.193 0.000 0.968 96 R CB -0.342 29.692 30.300 -0.443 0.000 0.861 96 R HN 0.209 nan 8.270 nan 0.000 0.440 97 A N 1.169 123.928 122.820 -0.101 0.000 1.902 97 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 97 A C 2.353 179.863 177.584 -0.123 0.000 1.181 97 A CA 1.693 53.704 52.037 -0.043 0.000 0.623 97 A CB -0.589 18.462 19.000 0.085 0.000 0.818 97 A HN 0.402 nan 8.150 nan 0.000 0.443 98 A N -0.762 121.860 122.820 -0.330 0.000 1.933 98 A HA -0.005 4.315 4.320 -0.001 0.000 0.218 98 A C 2.104 179.528 177.584 -0.267 0.000 1.175 98 A CA 1.645 53.376 52.037 -0.509 0.000 0.628 98 A CB -0.511 17.646 19.000 -1.405 0.000 0.814 98 A HN 0.605 nan 8.150 nan 0.000 0.444 99 L N -0.143 121.066 121.223 -0.024 0.000 2.093 99 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 99 L C 2.173 179.119 176.870 0.127 0.000 1.085 99 L CA 1.493 56.478 54.840 0.240 0.000 0.755 99 L CB -0.338 41.937 42.059 0.360 0.000 0.904 99 L HN 0.429 nan 8.230 nan 0.000 0.435 100 I N -0.421 120.213 120.570 0.106 0.000 2.226 100 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 100 I C 2.350 178.508 176.117 0.068 0.000 1.100 100 I CA 1.264 62.608 61.300 0.074 0.000 1.374 100 I CB -0.608 37.420 38.000 0.046 0.000 1.057 100 I HN 0.417 nan 8.210 nan 0.000 0.413 101 N N 1.375 120.092 118.700 0.028 0.000 2.069 101 N HA -0.203 4.536 4.740 -0.001 0.000 0.191 101 N C 1.957 177.538 175.510 0.118 0.000 1.031 101 N CA 1.830 54.912 53.050 0.054 0.000 0.852 101 N CB -0.119 38.393 38.487 0.042 0.000 1.018 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N -0.141 119.486 119.600 0.046 0.000 2.117 102 M HA -0.124 4.355 4.480 -0.001 0.000 0.262 102 M C 2.177 178.438 176.300 -0.065 0.000 1.065 102 M CA 1.023 56.269 55.300 -0.091 0.000 1.114 102 M CB -0.089 32.333 32.600 -0.297 0.000 1.361 102 M HN -0.052 nan 8.290 nan 0.000 0.408 103 V N -0.320 119.594 119.914 -0.001 0.000 2.427 103 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 103 V C 2.058 178.197 176.094 0.075 0.000 1.051 103 V CA 1.645 63.948 62.300 0.006 0.000 1.048 103 V CB -0.727 31.101 31.823 0.009 0.000 0.666 103 V HN 0.382 nan 8.190 nan 0.000 0.456 104 F N 0.652 120.592 119.950 -0.017 0.000 2.134 104 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 104 F C 2.534 178.355 175.800 0.035 0.000 1.097 104 F CA 2.315 60.325 58.000 0.018 0.000 1.264 104 F CB -0.108 38.920 39.000 0.047 0.000 1.001 104 F HN 0.129 nan 8.300 nan 0.000 0.479 105 Q N 0.064 120.051 119.800 0.311 0.000 2.096 105 Q HA -0.147 4.193 4.340 -0.001 0.000 0.197 105 Q C 1.881 177.935 176.000 0.090 0.000 0.964 105 Q CA 1.846 57.790 55.803 0.234 0.000 0.838 105 Q CB -0.042 28.868 28.738 0.287 0.000 0.906 105 Q HN 0.610 nan 8.270 nan 0.000 0.444 106 M N -2.460 117.148 119.600 0.015 0.000 2.313 106 M HA 0.412 4.891 4.480 -0.001 0.000 0.273 106 M C 0.400 176.685 176.300 -0.025 0.000 1.049 106 M CA 0.445 55.740 55.300 -0.008 0.000 1.004 106 M CB 1.377 33.952 32.600 -0.042 0.000 1.461 106 M HN 0.091 nan 8.290 nan 0.000 0.514 107 G N 2.460 111.234 108.800 -0.043 0.000 2.716 107 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G C 0.032 174.909 174.900 -0.039 0.000 1.337 107 G CA 0.095 45.167 45.100 -0.047 0.000 0.829 107 G HN 0.644 nan 8.290 nan 0.000 0.599 108 E N -0.159 120.019 120.200 -0.036 0.000 2.085 108 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 108 E C 2.287 178.879 176.600 -0.013 0.000 0.994 108 E CA 2.141 58.523 56.400 -0.029 0.000 0.801 108 E CB -0.288 29.393 29.700 -0.032 0.000 0.743 108 E HN 0.601 nan 8.360 nan 0.000 0.453 109 T N 0.183 114.733 114.554 -0.007 0.000 2.708 109 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 109 T C 1.695 176.418 174.700 0.037 0.000 1.037 109 T CA 1.370 63.476 62.100 0.010 0.000 1.146 109 T CB -0.683 68.187 68.868 0.004 0.000 0.865 109 T HN 0.463 nan 8.240 nan 0.000 0.435 110 G N 1.144 109.967 108.800 0.039 0.000 2.459 110 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 110 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 110 G C 1.706 176.693 174.900 0.146 0.000 1.183 110 G CA 1.103 46.258 45.100 0.092 0.000 0.776 110 G HN 0.441 nan 8.290 nan 0.000 0.552 111 V N 1.697 121.613 119.914 0.002 0.000 2.407 111 V HA -0.112 4.008 4.120 -0.001 0.000 0.248 111 V C 3.317 179.452 176.094 0.067 0.000 1.055 111 V CA 1.855 64.102 62.300 -0.088 0.000 1.049 111 V CB -0.938 30.768 31.823 -0.195 0.000 0.662 111 V HN 0.481 nan 8.190 nan 0.000 0.455 112 A N 0.751 123.605 122.820 0.056 0.000 2.076 112 A HA -0.099 4.221 4.320 -0.001 0.000 0.220 112 A C 2.321 179.964 177.584 0.098 0.000 1.160 112 A CA 1.727 53.800 52.037 0.060 0.000 0.653 112 A CB -0.987 18.031 19.000 0.031 0.000 0.801 112 A HN 0.560 nan 8.150 nan 0.000 0.455 113 G N -1.719 107.168 108.800 0.146 0.000 2.534 113 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.217 113 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.217 113 G C 0.615 175.588 174.900 0.120 0.000 1.128 113 G CA 0.080 45.249 45.100 0.116 0.000 0.784 113 G HN 0.476 nan 8.290 nan 0.000 0.542 114 F N 2.129 122.060 119.950 -0.032 0.000 2.705 114 F HA 0.163 4.688 4.527 -0.003 0.000 0.355 114 F C 2.034 177.815 175.800 -0.032 0.000 1.172 114 F CA -0.474 57.508 58.000 -0.031 0.000 1.332 114 F CB -0.103 38.864 39.000 -0.054 0.000 1.621 114 F HN -0.052 nan 8.300 nan 0.000 0.605 115 T N -0.212 114.393 114.554 0.084 0.000 2.624 115 T HA -0.270 4.079 4.350 -0.001 0.000 0.268 115 T C 2.005 176.723 174.700 0.030 0.000 1.041 115 T CA 1.813 63.939 62.100 0.044 0.000 1.159 115 T CB -0.117 68.758 68.868 0.012 0.000 0.863 115 T HN 0.409 nan 8.240 nan 0.000 0.434 116 N N 0.929 119.639 118.700 0.016 0.000 2.120 116 N HA -0.032 4.707 4.740 -0.001 0.000 0.188 116 N C 2.223 177.741 175.510 0.013 0.000 1.024 116 N CA 1.106 54.158 53.050 0.005 0.000 0.852 116 N CB -0.548 37.934 38.487 -0.008 0.000 1.003 116 N HN 0.294 nan 8.380 nan 0.000 0.424 117 S N 1.523 117.256 115.700 0.054 0.000 2.368 117 S HA 0.014 4.483 4.470 -0.001 0.000 0.225 117 S C 2.205 176.793 174.600 -0.020 0.000 1.030 117 S CA 0.619 58.844 58.200 0.042 0.000 0.999 117 S CB -0.300 62.983 63.200 0.138 0.000 0.844 117 S HN 0.233 nan 8.310 nan 0.000 0.459 118 L N 1.182 122.409 121.223 0.005 0.000 2.012 118 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 118 L C 2.740 179.592 176.870 -0.030 0.000 1.073 118 L CA 1.620 56.447 54.840 -0.022 0.000 0.748 118 L CB -0.521 41.545 42.059 0.013 0.000 0.891 118 L HN 0.280 nan 8.230 nan 0.000 0.431 119 R N 0.301 120.788 120.500 -0.022 0.000 2.096 119 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 119 R C 2.292 178.553 176.300 -0.066 0.000 1.127 119 R CA 1.538 57.617 56.100 -0.036 0.000 0.968 119 R CB -0.176 30.107 30.300 -0.029 0.000 0.861 119 R HN 0.281 nan 8.270 nan 0.000 0.440 120 M N 0.389 119.948 119.600 -0.069 0.000 2.175 120 M HA -0.136 4.343 4.480 -0.001 0.000 0.264 120 M C 2.156 178.363 176.300 -0.155 0.000 1.063 120 M CA 1.465 56.702 55.300 -0.106 0.000 1.119 120 M CB -0.082 32.472 32.600 -0.076 0.000 1.377 120 M HN 0.196 nan 8.290 nan 0.000 0.415 121 L N -0.483 120.675 121.223 -0.108 0.000 2.093 121 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 121 L C 2.594 179.406 176.870 -0.097 0.000 1.085 121 L CA 1.313 56.116 54.840 -0.061 0.000 0.755 121 L CB -0.618 41.411 42.059 -0.050 0.000 0.904 121 L HN 0.378 nan 8.230 nan 0.000 0.435 122 Q N -0.027 119.730 119.800 -0.072 0.000 2.170 122 Q HA -0.255 4.084 4.340 -0.001 0.000 0.203 122 Q C 2.056 177.981 176.000 -0.125 0.000 0.976 122 Q CA 1.492 57.261 55.803 -0.056 0.000 0.858 122 Q CB 0.085 28.804 28.738 -0.032 0.000 0.907 122 Q HN 0.515 nan 8.270 nan 0.000 0.433 123 Q N -0.250 119.440 119.800 -0.184 0.000 2.451 123 Q HA -0.002 4.337 4.340 -0.001 0.000 0.206 123 Q C -0.411 175.357 176.000 -0.387 0.000 0.947 123 Q CA 0.355 56.025 55.803 -0.222 0.000 0.937 123 Q CB 0.436 29.067 28.738 -0.177 0.000 1.025 123 Q HN 0.212 nan 8.270 nan 0.000 0.511 124 K N -0.017 119.987 120.400 -0.662 0.000 3.192 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.278 124 K C -0.733 175.055 176.600 -1.353 0.000 1.164 124 K CA 0.503 55.946 56.287 -1.408 0.000 0.816 124 K CB -1.402 30.565 32.500 -0.888 0.000 1.256 124 K HN 0.227 nan 8.250 nan 0.000 0.497 125 R N 0.482 120.504 120.500 -0.797 0.000 3.171 125 R HA 0.104 4.443 4.340 -0.001 0.000 0.241 125 R C 0.731 176.872 176.300 -0.265 0.000 1.421 125 R CA -0.350 55.481 56.100 -0.448 0.000 1.444 125 R CB -0.183 29.970 30.300 -0.245 0.000 1.247 125 R HN 0.274 nan 8.270 nan 0.000 0.636 126 W N 0.921 122.218 121.300 -0.004 0.000 2.317 126 W HA -0.216 4.444 4.660 0.000 0.000 0.318 126 W C 1.287 177.815 176.519 0.014 0.000 1.227 126 W CA 0.494 57.845 57.345 0.010 0.000 1.269 126 W CB -0.140 29.336 29.460 0.026 0.000 1.155 126 W HN 0.359 nan 8.180 nan 0.000 0.484 127 D N 0.253 120.785 120.400 0.219 0.000 2.144 127 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 127 D C 1.803 178.150 176.300 0.078 0.000 0.984 127 D CA 1.633 55.710 54.000 0.128 0.000 0.834 127 D CB -0.577 40.276 40.800 0.089 0.000 0.955 127 D HN 0.357 nan 8.370 nan 0.000 0.465 128 E N 0.587 120.814 120.200 0.044 0.000 2.106 128 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 128 E C 2.104 178.720 176.600 0.026 0.000 0.984 128 E CA 0.936 57.344 56.400 0.015 0.000 0.806 128 E CB -0.072 29.616 29.700 -0.021 0.000 0.750 128 E HN 0.204 nan 8.360 nan 0.000 0.458 129 A N 1.634 124.477 122.820 0.040 0.000 1.933 129 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 129 A C 2.403 180.034 177.584 0.078 0.000 1.175 129 A CA 1.537 53.598 52.037 0.039 0.000 0.628 129 A CB -0.581 18.439 19.000 0.033 0.000 0.814 129 A HN 0.282 nan 8.150 nan 0.000 0.444 130 A N -0.578 122.310 122.820 0.113 0.000 1.902 130 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 130 A C 2.228 179.847 177.584 0.060 0.000 1.181 130 A CA 1.736 53.847 52.037 0.124 0.000 0.623 130 A CB -0.869 18.211 19.000 0.135 0.000 0.818 130 A HN 0.355 nan 8.150 nan 0.000 0.443 131 V N 1.048 120.981 119.914 0.031 0.000 2.295 131 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 131 V C 2.502 178.590 176.094 -0.010 0.000 1.049 131 V CA 2.149 64.442 62.300 -0.012 0.000 1.024 131 V CB -0.884 30.935 31.823 -0.007 0.000 0.648 131 V HN 0.740 nan 8.190 nan 0.000 0.447 132 N N 0.070 118.784 118.700 0.024 0.000 2.166 132 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 132 N C 1.876 177.449 175.510 0.105 0.000 1.019 132 N CA 1.326 54.400 53.050 0.040 0.000 0.856 132 N CB -0.054 38.457 38.487 0.040 0.000 0.993 132 N HN 0.425 nan 8.380 nan 0.000 0.426 133 L N 0.718 122.041 121.223 0.167 0.000 2.141 133 L HA -0.085 4.254 4.340 -0.001 0.000 0.209 133 L C 2.468 179.537 176.870 0.331 0.000 1.094 133 L CA 0.939 55.997 54.840 0.363 0.000 0.763 133 L CB -0.310 41.995 42.059 0.409 0.000 0.908 133 L HN 0.164 nan 8.230 nan 0.000 0.437 134 A N -0.494 122.340 122.820 0.024 0.000 2.066 134 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 134 A C 1.313 178.770 177.584 -0.211 0.000 1.157 134 A CA 0.780 52.592 52.037 -0.375 0.000 0.670 134 A CB -0.230 18.333 19.000 -0.727 0.000 0.804 134 A HN 0.250 nan 8.150 nan 0.000 0.453 135 K N 1.815 122.195 120.400 -0.033 0.000 2.307 135 K HA 0.246 4.566 4.320 -0.001 0.000 0.240 135 K C -0.652 175.990 176.600 0.070 0.000 1.214 135 K CA 0.227 56.519 56.287 0.008 0.000 1.149 135 K CB -0.151 32.343 32.500 -0.010 0.000 1.668 135 K HN 0.519 nan 8.250 nan 0.000 0.314 136 S N -1.007 114.793 115.700 0.166 0.000 2.565 136 S HA 0.274 4.743 4.470 -0.001 0.000 0.269 136 S C 0.527 175.283 174.600 0.260 0.000 1.153 136 S CA -1.168 57.154 58.200 0.203 0.000 0.835 136 S CB 1.973 65.419 63.200 0.410 0.000 1.122 136 S HN 0.506 nan 8.310 nan 0.000 0.462 137 R N -0.169 120.462 120.500 0.217 0.000 2.096 137 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 137 R C 1.863 178.344 176.300 0.303 0.000 1.127 137 R CA 1.961 58.185 56.100 0.208 0.000 0.968 137 R CB -0.491 29.906 30.300 0.163 0.000 0.861 137 R HN 0.788 nan 8.270 nan 0.000 0.440 138 W N 0.739 122.171 121.300 0.221 0.000 2.318 138 W HA -0.319 4.341 4.660 -0.000 0.000 0.313 138 W C 1.872 178.523 176.519 0.220 0.000 1.221 138 W CA 1.992 59.483 57.345 0.243 0.000 1.266 138 W CB -0.932 28.752 29.460 0.373 0.000 1.150 138 W HN 0.226 nan 8.180 nan 0.000 0.496 139 Y N 1.471 121.774 120.300 0.004 0.000 2.200 139 Y HA -0.177 4.372 4.550 -0.001 0.000 0.290 139 Y C 2.153 177.967 175.900 -0.142 0.000 1.137 139 Y CA 2.657 60.589 58.100 -0.282 0.000 1.163 139 Y CB -0.979 37.417 38.460 -0.108 0.000 0.988 139 Y HN 0.029 nan 8.280 nan 0.000 0.518 140 N N -0.554 118.194 118.700 0.081 0.000 2.188 140 N HA -0.178 4.561 4.740 -0.001 0.000 0.184 140 N C 1.668 177.128 175.510 -0.084 0.000 1.018 140 N CA 1.379 54.426 53.050 -0.006 0.000 0.858 140 N CB -0.054 38.491 38.487 0.097 0.000 0.989 140 N HN 0.367 nan 8.380 nan 0.000 0.426 141 Q N -0.459 119.316 119.800 -0.042 0.000 2.123 141 Q HA 0.042 4.381 4.340 -0.001 0.000 0.196 141 Q C 0.526 176.469 176.000 -0.096 0.000 0.958 141 Q CA 1.090 56.871 55.803 -0.038 0.000 0.841 141 Q CB 0.004 28.763 28.738 0.035 0.000 0.915 141 Q HN 0.426 nan 8.270 nan 0.000 0.455 142 T N -1.631 112.824 114.554 -0.165 0.000 3.401 142 T HA 0.299 4.648 4.350 -0.001 0.000 0.341 142 T C -2.327 172.147 174.700 -0.376 0.000 1.674 142 T CA -1.617 60.365 62.100 -0.196 0.000 1.600 142 T CB 1.310 70.125 68.868 -0.089 0.000 0.974 142 T HN -0.107 nan 8.240 nan 0.000 0.672 143 P HA -0.083 nan 4.420 nan 0.000 0.216 143 P C 1.271 178.306 177.300 -0.442 0.000 1.153 143 P CA 1.067 63.749 63.100 -0.698 0.000 0.848 143 P CB 0.214 31.511 31.700 -0.671 0.000 0.787 144 N N -0.113 118.423 118.700 -0.274 0.000 2.142 144 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 144 N C 2.004 177.417 175.510 -0.163 0.000 1.023 144 N CA 0.984 53.922 53.050 -0.186 0.000 0.852 144 N CB -0.630 37.778 38.487 -0.131 0.000 0.998 144 N HN 0.210 nan 8.380 nan 0.000 0.424 145 R N 1.044 121.456 120.500 -0.147 0.000 2.075 145 R HA 0.065 4.404 4.340 -0.001 0.000 0.232 145 R C 2.045 178.291 176.300 -0.089 0.000 1.126 145 R CA 1.415 57.475 56.100 -0.066 0.000 0.963 145 R CB -0.323 29.986 30.300 0.016 0.000 0.858 145 R HN 0.097 nan 8.270 nan 0.000 0.435 146 A N 1.149 123.768 122.820 -0.334 0.000 1.902 146 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 146 A C 2.131 179.582 177.584 -0.221 0.000 1.181 146 A CA 1.753 53.400 52.037 -0.651 0.000 0.623 146 A CB -0.533 17.662 19.000 -1.342 0.000 0.818 146 A HN 0.438 nan 8.150 nan 0.000 0.443 147 K N -0.526 119.797 120.400 -0.128 0.000 2.103 147 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 147 K C 2.293 178.892 176.600 -0.003 0.000 1.048 147 K CA 1.385 57.679 56.287 0.011 0.000 0.930 147 K CB -0.131 32.361 32.500 -0.013 0.000 0.716 147 K HN 0.452 nan 8.250 nan 0.000 0.444 148 R N -0.551 119.913 120.500 -0.061 0.000 2.092 148 R HA -0.039 4.300 4.340 -0.001 0.000 0.231 148 R C 2.397 178.737 176.300 0.066 0.000 1.119 148 R CA 1.474 57.500 56.100 -0.124 0.000 0.970 148 R CB -0.156 29.917 30.300 -0.379 0.000 0.864 148 R HN 0.092 nan 8.270 nan 0.000 0.440 149 S N 0.792 116.595 115.700 0.172 0.000 2.387 149 S HA -0.001 4.469 4.470 -0.001 0.000 0.226 149 S C 1.940 176.651 174.600 0.185 0.000 1.026 149 S CA 0.737 59.053 58.200 0.193 0.000 0.972 149 S CB -0.026 63.395 63.200 0.368 0.000 0.814 149 S HN 0.187 nan 8.310 nan 0.000 0.477 150 I N 1.294 122.047 120.570 0.304 0.000 2.226 150 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 150 I C 2.413 178.663 176.117 0.221 0.000 1.100 150 I CA 1.127 62.642 61.300 0.359 0.000 1.374 150 I CB -0.663 37.504 38.000 0.278 0.000 1.057 150 I HN 0.252 nan 8.210 nan 0.000 0.413 151 T N -0.078 114.543 114.554 0.112 0.000 2.788 151 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 151 T C 1.884 176.586 174.700 0.003 0.000 1.044 151 T CA 1.909 64.040 62.100 0.052 0.000 1.139 151 T CB -0.303 68.573 68.868 0.014 0.000 0.867 151 T HN 0.382 nan 8.240 nan 0.000 0.454 152 T N 1.443 115.980 114.554 -0.027 0.000 2.746 152 T HA -0.002 4.348 4.350 -0.001 0.000 0.267 152 T C 1.592 176.151 174.700 -0.236 0.000 1.039 152 T CA 1.056 63.051 62.100 -0.175 0.000 1.142 152 T CB -0.529 68.212 68.868 -0.211 0.000 0.866 152 T HN 0.398 nan 8.240 nan 0.000 0.444 153 F N 0.894 120.783 119.950 -0.103 0.000 2.186 153 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 153 F C 2.817 178.481 175.800 -0.227 0.000 1.090 153 F CA 0.739 58.651 58.000 -0.147 0.000 1.307 153 F CB -0.075 38.946 39.000 0.036 0.000 1.019 153 F HN -0.040 nan 8.300 nan 0.000 0.489 154 R N 0.131 120.693 120.500 0.103 0.000 2.066 154 R HA -0.150 4.190 4.340 -0.001 0.000 0.232 154 R C 2.199 178.418 176.300 -0.134 0.000 1.131 154 R CA 2.042 58.175 56.100 0.056 0.000 0.955 154 R CB -0.416 29.944 30.300 0.099 0.000 0.851 154 R HN 0.337 nan 8.270 nan 0.000 0.432 155 T N -4.335 110.117 114.554 -0.170 0.000 3.037 155 T HA 0.173 4.522 4.350 -0.001 0.000 0.252 155 T C 1.259 175.774 174.700 -0.308 0.000 1.073 155 T CA 0.527 62.510 62.100 -0.195 0.000 1.091 155 T CB 0.650 69.451 68.868 -0.112 0.000 0.935 155 T HN 0.390 nan 8.240 nan 0.000 0.488 156 G N 1.873 110.429 108.800 -0.407 0.000 2.179 156 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.257 156 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.257 156 G C 0.234 174.899 174.900 -0.392 0.000 1.010 156 G CA 0.877 45.707 45.100 -0.450 0.000 0.736 156 G HN 1.256 nan 8.290 nan 0.000 0.513 157 T N -4.920 109.425 114.554 -0.347 0.000 2.831 157 T HA 0.598 4.947 4.350 -0.001 0.000 0.287 157 T C 0.312 174.817 174.700 -0.326 0.000 1.070 157 T CA -0.495 61.421 62.100 -0.306 0.000 1.010 157 T CB 1.245 70.046 68.868 -0.111 0.000 1.264 157 T HN 0.306 nan 8.240 nan 0.000 0.532 158 W N 0.349 121.652 121.300 0.004 0.000 3.325 158 W HA 0.267 4.926 4.660 -0.001 0.000 0.370 158 W C 0.822 177.403 176.519 0.103 0.000 1.169 158 W CA -0.585 56.801 57.345 0.068 0.000 1.874 158 W CB 0.102 29.583 29.460 0.035 0.000 1.076 158 W HN 0.707 nan 8.180 nan 0.000 0.684 159 D N 0.871 121.391 120.400 0.201 0.000 2.190 159 D HA -0.218 4.422 4.640 -0.001 0.000 0.200 159 D C 2.174 178.536 176.300 0.103 0.000 0.992 159 D CA 1.619 55.698 54.000 0.132 0.000 0.854 159 D CB -0.489 40.346 40.800 0.058 0.000 0.936 159 D HN 0.231 nan 8.370 nan 0.000 0.462 160 A N -0.592 122.278 122.820 0.083 0.000 2.119 160 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 160 A C 1.274 178.715 177.584 -0.239 0.000 1.153 160 A CA 0.754 52.728 52.037 -0.104 0.000 0.692 160 A CB -0.450 18.431 19.000 -0.199 0.000 0.799 160 A HN 0.271 nan 8.150 nan 0.000 0.458 161 Y N -0.587 119.775 120.300 0.103 0.000 2.445 161 Y HA 0.233 4.782 4.550 -0.002 0.000 0.247 161 Y C 0.280 176.205 175.900 0.041 0.000 1.129 161 Y CA -0.153 57.992 58.100 0.075 0.000 1.251 161 Y CB 0.421 38.945 38.460 0.106 0.000 1.176 161 Y HN 0.051 nan 8.280 nan 0.000 0.522 162 K N 1.658 122.160 120.400 0.170 0.000 2.284 162 K HA 0.188 4.507 4.320 -0.001 0.000 0.287 162 K C -0.165 176.466 176.600 0.052 0.000 1.081 162 K CA 0.216 56.564 56.287 0.101 0.000 0.910 162 K CB 0.440 33.001 32.500 0.102 0.000 1.088 162 K HN 0.161 nan 8.250 nan 0.000 0.478 163 N N 0.198 118.921 118.700 0.038 0.000 2.461 163 N HA -0.139 4.601 4.740 -0.001 0.000 0.181 163 N C -0.019 175.501 175.510 0.017 0.000 1.661 163 N CA 0.440 53.501 53.050 0.018 0.000 3.297 163 N CB -0.785 37.706 38.487 0.007 0.000 1.506 163 N HN 0.231 nan 8.380 nan 0.000 1.131 164 L N 0.000 121.239 121.223 0.027 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.860 54.840 0.033 0.000 0.813 164 L CB 0.000 42.096 42.059 0.061 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502