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 148l_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYEIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKN 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 0.000 175.805 176.300 -0.825 0.000 1.140 1 M CA 0.000 54.784 55.300 -0.859 0.000 0.988 1 M CB 0.000 31.689 32.600 -1.518 0.000 1.302 2 N N 2.777 121.062 118.700 -0.692 0.000 3.106 2 N HA 0.454 5.195 4.740 0.001 0.000 0.253 2 N C 0.037 175.419 175.510 -0.214 0.000 1.506 2 N CA -0.853 52.038 53.050 -0.264 0.000 0.876 2 N CB 0.261 38.735 38.487 -0.021 0.000 1.452 2 N HN 0.426 nan 8.380 nan 0.000 0.542 3 I N -0.226 120.297 120.570 -0.078 0.000 2.185 3 I HA -0.157 4.013 4.170 0.001 0.000 0.246 3 I C 1.239 177.206 176.117 -0.250 0.000 1.088 3 I CA 1.664 62.844 61.300 -0.201 0.000 1.347 3 I CB -0.415 37.403 38.000 -0.302 0.000 1.041 3 I HN 0.570 nan 8.210 nan 0.000 0.415 4 F N 0.930 120.841 119.950 -0.065 0.000 2.095 4 F HA -0.204 4.324 4.527 0.001 0.000 0.298 4 F C 2.591 178.430 175.800 0.065 0.000 1.104 4 F CA 1.815 59.851 58.000 0.059 0.000 1.232 4 F CB -0.858 38.168 39.000 0.043 0.000 0.987 4 F HN 0.116 nan 8.300 nan 0.000 0.475 5 E N -0.243 120.006 120.200 0.082 0.000 2.072 5 E HA -0.203 4.147 4.350 0.001 0.000 0.190 5 E C 2.314 178.844 176.600 -0.116 0.000 0.982 5 E CA 0.947 57.317 56.400 -0.050 0.000 0.803 5 E CB -0.571 29.024 29.700 -0.175 0.000 0.755 5 E HN 0.442 nan 8.360 nan 0.000 0.453 6 M N 0.658 120.117 119.600 -0.234 0.000 2.080 6 M HA -0.166 4.314 4.480 0.001 0.000 0.260 6 M C 2.232 178.480 176.300 -0.086 0.000 1.068 6 M CA 1.347 56.462 55.300 -0.309 0.000 1.109 6 M CB -0.067 32.315 32.600 -0.363 0.000 1.342 6 M HN 0.061 nan 8.290 nan 0.000 0.405 7 L N -0.551 120.631 121.223 -0.070 0.000 2.131 7 L HA -0.218 4.123 4.340 0.001 0.000 0.210 7 L C 2.721 179.577 176.870 -0.024 0.000 1.092 7 L CA 0.828 55.634 54.840 -0.057 0.000 0.759 7 L CB -0.720 41.224 42.059 -0.192 0.000 0.903 7 L HN 0.306 nan 8.230 nan 0.000 0.435 8 R N 0.529 121.006 120.500 -0.038 0.000 2.096 8 R HA -0.083 4.258 4.340 0.001 0.000 0.235 8 R C 2.083 178.367 176.300 -0.027 0.000 1.127 8 R CA 1.447 57.483 56.100 -0.107 0.000 0.968 8 R CB -0.592 29.644 30.300 -0.106 0.000 0.861 8 R HN 0.347 nan 8.270 nan 0.000 0.440 9 I N 0.607 121.199 120.570 0.037 0.000 2.163 9 I HA -0.274 3.897 4.170 0.001 0.000 0.240 9 I C 1.782 177.962 176.117 0.106 0.000 1.081 9 I CA 1.463 62.818 61.300 0.091 0.000 1.353 9 I CB -0.325 37.796 38.000 0.202 0.000 1.054 9 I HN 0.056 nan 8.210 nan 0.000 0.407 10 D N 0.601 121.099 120.400 0.163 0.000 2.104 10 D HA -0.167 4.473 4.640 0.001 0.000 0.194 10 D C 2.112 178.489 176.300 0.129 0.000 0.994 10 D CA 1.262 55.362 54.000 0.166 0.000 0.830 10 D CB -0.165 40.765 40.800 0.216 0.000 0.959 10 D HN 0.359 nan 8.370 nan 0.000 0.452 11 E N 0.042 120.308 120.200 0.110 0.000 2.276 11 E HA 0.212 4.563 4.350 0.001 0.000 0.193 11 E C 1.454 178.087 176.600 0.056 0.000 0.983 11 E CA 0.592 57.073 56.400 0.134 0.000 0.861 11 E CB 0.403 30.234 29.700 0.218 0.000 0.817 11 E HN 0.231 nan 8.360 nan 0.000 0.485 12 G N 1.408 110.203 108.800 -0.008 0.000 2.741 12 G HA2 -0.196 3.764 3.960 0.001 0.000 0.222 12 G HA3 -0.196 3.764 3.960 0.001 0.000 0.222 12 G C -1.020 173.834 174.900 -0.077 0.000 1.364 12 G CA -0.165 44.901 45.100 -0.057 0.000 0.866 12 G HN 0.188 nan 8.290 nan 0.000 0.555 13 L N -0.228 120.936 121.223 -0.097 0.000 2.516 13 L HA 0.828 5.168 4.340 0.001 0.000 0.267 13 L C -0.253 176.564 176.870 -0.089 0.000 0.957 13 L CA -0.508 54.287 54.840 -0.075 0.000 0.860 13 L CB 1.779 43.791 42.059 -0.079 0.000 1.265 13 L HN 0.794 nan 8.230 nan 0.000 0.403 14 R N 5.367 125.832 120.500 -0.057 0.000 2.502 14 R HA 0.489 4.830 4.340 0.001 0.000 0.300 14 R C 0.113 176.465 176.300 0.088 0.000 0.984 14 R CA -0.654 55.416 56.100 -0.051 0.000 0.882 14 R CB 1.796 31.924 30.300 -0.287 0.000 1.180 14 R HN 0.690 nan 8.270 nan 0.000 0.444 15 L N 1.252 122.511 121.223 0.059 0.000 2.558 15 L HA 0.196 4.536 4.340 0.001 0.000 0.225 15 L C 0.528 177.451 176.870 0.088 0.000 1.128 15 L CA 0.764 55.645 54.840 0.069 0.000 0.868 15 L CB -0.027 42.053 42.059 0.036 0.000 1.006 15 L HN 0.322 nan 8.230 nan 0.000 0.454 16 K N 0.689 121.160 120.400 0.119 0.000 2.259 16 K HA 0.458 4.779 4.320 0.001 0.000 0.252 16 K C -0.266 176.471 176.600 0.229 0.000 0.936 16 K CA -0.783 55.582 56.287 0.130 0.000 0.810 16 K CB 2.083 34.646 32.500 0.104 0.000 1.143 16 K HN -0.126 nan 8.250 nan 0.000 0.427 17 I N 4.840 125.511 120.570 0.170 0.000 2.906 17 I HA -0.138 4.033 4.170 0.001 0.000 0.302 17 I C -0.168 176.120 176.117 0.286 0.000 1.220 17 I CA 0.648 62.047 61.300 0.165 0.000 1.441 17 I CB -0.251 37.772 38.000 0.039 0.000 1.336 17 I HN 0.556 nan 8.210 nan 0.000 0.565 18 Y N 4.453 124.866 120.300 0.189 0.000 2.615 18 Y HA 0.619 5.170 4.550 0.001 0.000 0.341 18 Y C -1.044 174.981 175.900 0.209 0.000 1.089 18 Y CA -1.565 56.642 58.100 0.178 0.000 1.049 18 Y CB 0.985 39.509 38.460 0.106 0.000 1.296 18 Y HN 0.265 nan 8.280 nan 0.000 0.470 19 K N 2.294 122.812 120.400 0.197 0.000 2.183 19 K HA 0.223 4.544 4.320 0.001 0.000 0.274 19 K C -1.001 175.652 176.600 0.089 0.000 1.009 19 K CA -0.688 55.588 56.287 -0.019 0.000 0.888 19 K CB 0.977 33.429 32.500 -0.080 0.000 1.078 19 K HN 0.901 nan 8.250 nan 0.000 0.459 20 D N 0.370 120.764 120.400 -0.010 0.000 2.440 20 D HA -0.034 4.606 4.640 0.001 0.000 0.269 20 D C 1.066 177.348 176.300 -0.030 0.000 1.249 20 D CA -0.353 53.682 54.000 0.058 0.000 1.055 20 D CB 0.056 40.897 40.800 0.069 0.000 1.104 20 D HN 0.513 nan 8.370 nan 0.000 0.561 21 T N -3.609 110.935 114.554 -0.015 0.000 3.098 21 T HA -0.057 4.294 4.350 0.001 0.000 0.266 21 T C 0.911 175.527 174.700 -0.141 0.000 1.145 21 T CA 0.558 62.625 62.100 -0.056 0.000 1.092 21 T CB -0.186 68.667 68.868 -0.025 0.000 0.908 21 T HN 0.357 nan 8.240 nan 0.000 0.526 22 E N 0.614 120.657 120.200 -0.262 0.000 2.481 22 E HA 0.263 4.614 4.350 0.001 0.000 0.198 22 E C 1.586 177.749 176.600 -0.728 0.000 1.027 22 E CA 0.498 56.603 56.400 -0.492 0.000 0.900 22 E CB 0.433 29.740 29.700 -0.655 0.000 0.993 22 E HN 0.682 nan 8.360 nan 0.000 0.482 23 G N 1.105 109.589 108.800 -0.526 0.000 2.157 23 G HA2 -0.255 3.706 3.960 0.001 0.000 0.239 23 G HA3 -0.255 3.706 3.960 0.001 0.000 0.239 23 G C -0.124 174.484 174.900 -0.487 0.000 0.982 23 G CA -0.000 44.829 45.100 -0.452 0.000 0.650 23 G HN 0.120 nan 8.290 nan 0.000 0.527 24 Y N -0.422 119.743 120.300 -0.225 0.000 2.316 24 Y HA 0.673 5.224 4.550 0.001 0.000 0.324 24 Y C 0.530 176.244 175.900 -0.310 0.000 1.267 24 Y CA -1.845 56.107 58.100 -0.247 0.000 1.311 24 Y CB 0.400 38.794 38.460 -0.109 0.000 1.267 24 Y HN 0.120 nan 8.280 nan 0.000 0.516 25 Y N 1.192 121.548 120.300 0.094 0.000 2.326 25 Y HA 0.368 4.919 4.550 0.001 0.000 0.337 25 Y C 0.215 176.013 175.900 -0.170 0.000 1.023 25 Y CA -0.734 57.330 58.100 -0.060 0.000 1.143 25 Y CB 0.698 39.142 38.460 -0.027 0.000 1.183 25 Y HN 0.553 nan 8.280 nan 0.000 0.485 26 E N 2.940 122.975 120.200 -0.275 0.000 2.393 26 E HA 0.700 5.051 4.350 0.001 0.000 0.265 26 E C -1.268 175.003 176.600 -0.548 0.000 0.941 26 E CA -1.068 55.072 56.400 -0.433 0.000 0.801 26 E CB 3.359 32.738 29.700 -0.535 0.000 1.313 26 E HN 0.491 nan 8.360 nan 0.000 0.435 27 I N -0.782 119.724 120.570 -0.106 0.000 3.181 27 I HA 0.441 4.612 4.170 0.001 0.000 0.311 27 I C 0.409 176.743 176.117 0.362 0.000 1.287 27 I CA 0.054 61.478 61.300 0.206 0.000 0.958 27 I CB 1.761 39.857 38.000 0.160 0.000 1.294 27 I HN 0.752 nan 8.210 nan 0.000 0.467 28 G N 4.263 113.265 108.800 0.337 0.000 2.629 28 G HA2 -0.310 3.650 3.960 0.001 0.000 0.313 28 G HA3 -0.310 3.650 3.960 0.001 0.000 0.313 28 G C -0.044 175.001 174.900 0.242 0.000 1.217 28 G CA 0.626 45.864 45.100 0.230 0.000 0.994 28 G HN 0.672 nan 8.290 nan 0.000 0.549 29 I N 2.547 123.242 120.570 0.207 0.000 2.417 29 I HA 0.486 4.657 4.170 0.001 0.000 0.283 29 I C 1.346 177.713 176.117 0.416 0.000 1.121 29 I CA 0.788 62.183 61.300 0.158 0.000 1.211 29 I CB 0.391 38.242 38.000 -0.248 0.000 1.492 29 I HN 1.647 nan 8.210 nan 0.000 0.522 30 G N 3.062 112.125 108.800 0.438 0.000 2.225 30 G HA2 -0.347 3.614 3.960 0.001 0.000 0.267 30 G HA3 -0.347 3.614 3.960 0.001 0.000 0.267 30 G C 0.165 175.211 174.900 0.243 0.000 1.024 30 G CA 0.112 45.462 45.100 0.417 0.000 0.784 30 G HN 0.750 nan 8.290 nan 0.000 0.507 31 H N -0.408 118.753 119.070 0.152 0.000 2.723 31 H HA 0.531 5.087 4.556 0.001 0.000 0.294 31 H C 0.560 175.874 175.328 -0.023 0.000 1.079 31 H CA -0.908 55.164 56.048 0.039 0.000 1.411 31 H CB 0.618 30.427 29.762 0.079 0.000 1.439 31 H HN 0.272 nan 8.280 nan 0.000 0.474 32 L N 6.216 127.140 121.223 -0.499 0.000 2.462 32 L HA 0.063 4.404 4.340 0.001 0.000 0.272 32 L C -0.186 176.467 176.870 -0.362 0.000 1.166 32 L CA 0.518 55.150 54.840 -0.346 0.000 0.880 32 L CB 0.084 41.971 42.059 -0.285 0.000 1.142 32 L HN 0.885 nan 8.230 nan 0.000 0.473 33 L N 2.915 124.071 121.223 -0.112 0.000 2.262 33 L HA 0.285 4.626 4.340 0.001 0.000 0.197 33 L C 0.771 177.629 176.870 -0.020 0.000 1.073 33 L CA 0.613 55.443 54.840 -0.016 0.000 0.800 33 L CB -0.130 41.960 42.059 0.051 0.000 0.987 33 L HN 0.741 nan 8.230 nan 0.000 0.470 34 T N -1.713 112.853 114.554 0.020 0.000 2.886 34 T HA 0.222 4.572 4.350 0.001 0.000 0.330 34 T C -0.454 174.256 174.700 0.017 0.000 1.488 34 T CA -0.636 61.471 62.100 0.012 0.000 1.054 34 T CB 1.607 70.509 68.868 0.056 0.000 1.348 34 T HN -0.007 nan 8.240 nan 0.000 0.489 35 K N 1.138 121.471 120.400 -0.111 0.000 2.367 35 K HA 0.170 4.490 4.320 0.001 0.000 0.194 35 K C 0.990 177.609 176.600 0.032 0.000 1.027 35 K CA -0.006 56.127 56.287 -0.256 0.000 1.075 35 K CB 0.457 32.539 32.500 -0.698 0.000 0.845 35 K HN 0.608 nan 8.250 nan 0.000 0.529 36 S N 2.393 118.133 115.700 0.068 0.000 2.562 36 S HA 0.089 4.560 4.470 0.001 0.000 0.281 36 S C -1.502 173.224 174.600 0.211 0.000 1.333 36 S CA -1.125 57.141 58.200 0.109 0.000 1.052 36 S CB 0.872 64.115 63.200 0.071 0.000 0.884 36 S HN -0.051 nan 8.310 nan 0.000 0.506 37 P HA 0.034 nan 4.420 nan 0.000 0.230 37 P C 0.386 177.881 177.300 0.326 0.000 1.158 37 P CA 0.351 63.577 63.100 0.210 0.000 0.769 37 P CB -0.155 31.612 31.700 0.113 0.000 0.807 38 S N 0.383 116.219 115.700 0.227 0.000 2.481 38 S HA 0.131 4.601 4.470 0.001 0.000 0.276 38 S C 1.133 175.736 174.600 0.005 0.000 1.247 38 S CA -0.729 57.551 58.200 0.133 0.000 1.053 38 S CB -0.080 63.152 63.200 0.054 0.000 0.925 38 S HN -0.111 nan 8.310 nan 0.000 0.491 39 L N 6.013 127.178 121.223 -0.097 0.000 2.187 39 L HA -0.040 4.301 4.340 0.001 0.000 0.213 39 L C 1.729 178.428 176.870 -0.286 0.000 1.100 39 L CA 1.838 56.409 54.840 -0.448 0.000 0.765 39 L CB -0.781 41.154 42.059 -0.206 0.000 0.904 39 L HN 0.666 nan 8.230 nan 0.000 0.437 40 N N 0.090 118.712 118.700 -0.131 0.000 2.270 40 N HA -0.053 4.688 4.740 0.001 0.000 0.181 40 N C 1.836 177.295 175.510 -0.085 0.000 1.016 40 N CA 1.347 54.343 53.050 -0.091 0.000 0.870 40 N CB -0.355 38.105 38.487 -0.045 0.000 0.979 40 N HN 0.513 nan 8.380 nan 0.000 0.431 41 A N 0.884 123.661 122.820 -0.072 0.000 1.969 41 A HA 0.104 4.425 4.320 0.001 0.000 0.218 41 A C 2.330 179.873 177.584 -0.069 0.000 1.169 41 A CA 1.585 53.594 52.037 -0.046 0.000 0.635 41 A CB -0.563 18.431 19.000 -0.011 0.000 0.810 41 A HN 0.293 nan 8.150 nan 0.000 0.445 42 A N 0.234 122.965 122.820 -0.149 0.000 1.877 42 A HA -0.149 4.172 4.320 0.001 0.000 0.216 42 A C 2.106 179.615 177.584 -0.123 0.000 1.186 42 A CA 1.678 53.608 52.037 -0.178 0.000 0.620 42 A CB -0.439 18.276 19.000 -0.474 0.000 0.822 42 A HN 0.497 nan 8.150 nan 0.000 0.443 43 K N -0.346 119.971 120.400 -0.137 0.000 2.063 43 K HA -0.122 4.198 4.320 0.001 0.000 0.208 43 K C 2.395 178.967 176.600 -0.046 0.000 1.048 43 K CA 1.425 57.664 56.287 -0.080 0.000 0.928 43 K CB -0.317 32.140 32.500 -0.072 0.000 0.713 43 K HN 0.405 nan 8.250 nan 0.000 0.442 44 S N 0.869 116.542 115.700 -0.045 0.000 2.368 44 S HA -0.128 4.342 4.470 0.001 0.000 0.225 44 S C 1.754 176.347 174.600 -0.013 0.000 1.030 44 S CA 1.193 59.378 58.200 -0.025 0.000 0.999 44 S CB -0.056 63.131 63.200 -0.022 0.000 0.844 44 S HN 0.224 nan 8.310 nan 0.000 0.459 45 E N 0.953 121.146 120.200 -0.011 0.000 2.110 45 E HA -0.107 4.244 4.350 0.001 0.000 0.193 45 E C 2.023 178.638 176.600 0.026 0.000 0.988 45 E CA 0.586 56.993 56.400 0.012 0.000 0.804 45 E CB -0.662 29.051 29.700 0.022 0.000 0.745 45 E HN 0.397 nan 8.360 nan 0.000 0.458 46 L N 1.962 123.193 121.223 0.014 0.000 1.976 46 L HA -0.177 4.163 4.340 0.001 0.000 0.209 46 L C 1.419 178.289 176.870 0.000 0.000 1.071 46 L CA 2.026 56.874 54.840 0.014 0.000 0.746 46 L CB -0.676 41.386 42.059 0.004 0.000 0.890 46 L HN -0.068 nan 8.230 nan 0.000 0.432 47 D N -0.518 119.879 120.400 -0.005 0.000 2.309 47 D HA -0.169 4.472 4.640 0.001 0.000 0.212 47 D C 2.084 178.382 176.300 -0.004 0.000 0.968 47 D CA 0.982 54.978 54.000 -0.006 0.000 0.882 47 D CB -0.018 40.777 40.800 -0.008 0.000 0.918 47 D HN 0.455 nan 8.370 nan 0.000 0.503 48 K N 0.196 120.597 120.400 0.001 0.000 2.186 48 K HA 0.137 4.458 4.320 0.001 0.000 0.202 48 K C 2.077 178.679 176.600 0.003 0.000 1.052 48 K CA 0.653 56.941 56.287 0.003 0.000 0.965 48 K CB 0.183 32.687 32.500 0.007 0.000 0.746 48 K HN -0.006 nan 8.250 nan 0.000 0.457 49 A N 1.394 124.216 122.820 0.004 0.000 1.898 49 A HA -0.131 4.190 4.320 0.001 0.000 0.216 49 A C 1.954 179.521 177.584 -0.028 0.000 1.181 49 A CA 1.227 53.258 52.037 -0.011 0.000 0.620 49 A CB -0.287 18.690 19.000 -0.038 0.000 0.819 49 A HN 0.056 nan 8.150 nan 0.000 0.442 50 I N -1.353 119.201 120.570 -0.027 0.000 2.277 50 I HA 0.074 4.245 4.170 0.001 0.000 0.243 50 I C 1.944 178.054 176.117 -0.012 0.000 1.094 50 I CA 1.567 62.853 61.300 -0.023 0.000 1.393 50 I CB -1.641 36.348 38.000 -0.019 0.000 1.078 50 I HN 0.592 nan 8.210 nan 0.000 0.417 51 G N 1.793 110.587 108.800 -0.009 0.000 2.135 51 G HA2 -0.194 3.767 3.960 0.001 0.000 0.183 51 G HA3 -0.194 3.767 3.960 0.001 0.000 0.183 51 G C 0.393 175.291 174.900 -0.005 0.000 1.004 51 G CA 0.256 45.352 45.100 -0.005 0.000 0.677 51 G HN 0.616 nan 8.290 nan 0.000 0.512 52 R N -1.496 119.001 120.500 -0.005 0.000 2.766 52 R HA 0.582 4.922 4.340 0.001 0.000 0.270 52 R C -1.499 174.798 176.300 -0.005 0.000 1.035 52 R CA -1.030 55.068 56.100 -0.004 0.000 0.911 52 R CB 0.246 30.544 30.300 -0.004 0.000 1.243 52 R HN 0.001 nan 8.270 nan 0.000 0.460 53 N N 0.675 119.373 118.700 -0.004 0.000 2.408 53 N HA 0.074 4.815 4.740 0.001 0.000 0.257 53 N C 0.045 175.553 175.510 -0.004 0.000 1.064 53 N CA 0.376 53.424 53.050 -0.005 0.000 0.952 53 N CB 1.588 40.072 38.487 -0.004 0.000 1.093 53 N HN 0.699 nan 8.380 nan 0.000 0.490 54 T N -0.093 114.458 114.554 -0.005 0.000 2.969 54 T HA 0.092 4.443 4.350 0.001 0.000 0.250 54 T C 0.792 175.491 174.700 -0.002 0.000 1.021 54 T CA -0.064 62.035 62.100 -0.002 0.000 1.003 54 T CB -0.005 68.862 68.868 -0.001 0.000 1.040 54 T HN 0.563 nan 8.240 nan 0.000 0.492 55 N N 0.962 119.658 118.700 -0.007 0.000 2.708 55 N HA -0.156 4.585 4.740 0.001 0.000 0.251 55 N C 0.826 176.332 175.510 -0.007 0.000 1.123 55 N CA 1.354 54.400 53.050 -0.008 0.000 0.739 55 N CB -1.465 37.020 38.487 -0.004 0.000 1.113 55 N HN 1.132 nan 8.380 nan 0.000 0.561 56 G N -2.358 106.438 108.800 -0.008 0.000 2.160 56 G HA2 -0.182 3.779 3.960 0.001 0.000 0.244 56 G HA3 -0.182 3.779 3.960 0.001 0.000 0.244 56 G C -0.259 174.654 174.900 0.021 0.000 1.022 56 G CA 0.210 45.308 45.100 -0.002 0.000 0.741 56 G HN 0.761 nan 8.290 nan 0.000 0.508 57 V N 0.946 120.871 119.914 0.020 0.000 2.686 57 V HA 0.782 4.902 4.120 0.001 0.000 0.306 57 V C 0.346 176.454 176.094 0.023 0.000 1.065 57 V CA -0.473 61.844 62.300 0.028 0.000 0.894 57 V CB 1.972 33.809 31.823 0.024 0.000 1.004 57 V HN 0.780 nan 8.190 nan 0.000 0.424 58 I N 0.598 121.186 120.570 0.030 0.000 3.108 58 I HA 0.867 5.037 4.170 0.001 0.000 0.312 58 I C 0.384 176.514 176.117 0.021 0.000 1.095 58 I CA -0.723 60.590 61.300 0.022 0.000 1.000 58 I CB 2.444 40.457 38.000 0.021 0.000 1.229 58 I HN 0.654 nan 8.210 nan 0.000 0.454 59 T N -0.845 113.717 114.554 0.015 0.000 2.828 59 T HA 0.219 4.570 4.350 0.001 0.000 0.290 59 T C 0.751 175.461 174.700 0.016 0.000 1.019 59 T CA -0.295 61.813 62.100 0.013 0.000 1.031 59 T CB 1.471 70.344 68.868 0.009 0.000 1.001 59 T HN 0.943 nan 8.240 nan 0.000 0.531 60 K N 0.196 120.603 120.400 0.012 0.000 2.148 60 K HA -0.125 4.196 4.320 0.001 0.000 0.204 60 K C 1.435 178.046 176.600 0.018 0.000 1.050 60 K CA 1.348 57.642 56.287 0.012 0.000 0.942 60 K CB -0.258 32.244 32.500 0.004 0.000 0.724 60 K HN 0.579 nan 8.250 nan 0.000 0.446 61 D N 0.980 121.389 120.400 0.015 0.000 2.178 61 D HA -0.120 4.521 4.640 0.001 0.000 0.202 61 D C 1.480 177.795 176.300 0.026 0.000 0.974 61 D CA 1.067 55.078 54.000 0.019 0.000 0.841 61 D CB 0.092 40.898 40.800 0.011 0.000 0.953 61 D HN 0.381 nan 8.370 nan 0.000 0.478 62 E N 0.215 120.427 120.200 0.020 0.000 2.106 62 E HA -0.066 4.285 4.350 0.001 0.000 0.192 62 E C 2.059 178.677 176.600 0.029 0.000 0.984 62 E CA 0.789 57.199 56.400 0.016 0.000 0.806 62 E CB 0.028 29.732 29.700 0.006 0.000 0.750 62 E HN 0.179 nan 8.360 nan 0.000 0.458 63 A N 1.590 124.435 122.820 0.041 0.000 1.883 63 A HA -0.233 4.088 4.320 0.001 0.000 0.217 63 A C 1.993 179.650 177.584 0.122 0.000 1.186 63 A CA 1.344 53.422 52.037 0.067 0.000 0.624 63 A CB -0.334 18.698 19.000 0.054 0.000 0.822 63 A HN 0.073 nan 8.150 nan 0.000 0.444 64 E N -0.132 120.132 120.200 0.108 0.000 2.085 64 E HA -0.205 4.146 4.350 0.001 0.000 0.194 64 E C 1.997 178.719 176.600 0.203 0.000 0.994 64 E CA 1.477 57.978 56.400 0.170 0.000 0.801 64 E CB -0.289 29.469 29.700 0.098 0.000 0.743 64 E HN 0.448 nan 8.360 nan 0.000 0.453 65 K N 1.162 121.633 120.400 0.119 0.000 2.026 65 K HA -0.063 4.257 4.320 0.001 0.000 0.208 65 K C 2.264 178.929 176.600 0.110 0.000 1.048 65 K CA 0.946 57.287 56.287 0.090 0.000 0.929 65 K CB -0.732 31.794 32.500 0.043 0.000 0.713 65 K HN 0.104 nan 8.250 nan 0.000 0.439 66 L N -0.440 120.844 121.223 0.101 0.000 2.017 66 L HA -0.160 4.181 4.340 0.001 0.000 0.208 66 L C 2.294 179.314 176.870 0.249 0.000 1.073 66 L CA 1.277 56.161 54.840 0.072 0.000 0.745 66 L CB -0.483 41.534 42.059 -0.070 0.000 0.894 66 L HN 0.134 nan 8.230 nan 0.000 0.432 67 F N 1.393 121.438 119.950 0.159 0.000 2.091 67 F HA -0.293 4.235 4.527 0.001 0.000 0.299 67 F C 2.379 178.355 175.800 0.294 0.000 1.103 67 F CA 1.760 59.921 58.000 0.269 0.000 1.228 67 F CB -0.498 38.642 39.000 0.232 0.000 0.984 67 F HN 0.129 nan 8.300 nan 0.000 0.477 68 N N 0.531 119.324 118.700 0.155 0.000 2.043 68 N HA -0.211 4.530 4.740 0.001 0.000 0.193 68 N C 1.853 177.405 175.510 0.069 0.000 1.037 68 N CA 1.886 54.982 53.050 0.077 0.000 0.851 68 N CB -0.699 37.835 38.487 0.079 0.000 1.027 68 N HN 0.523 nan 8.380 nan 0.000 0.422 69 Q N 0.135 119.987 119.800 0.086 0.000 2.170 69 Q HA -0.117 4.224 4.340 0.001 0.000 0.203 69 Q C 0.934 176.980 176.000 0.077 0.000 0.976 69 Q CA 1.052 56.897 55.803 0.070 0.000 0.858 69 Q CB -0.057 28.719 28.738 0.064 0.000 0.907 69 Q HN 0.408 nan 8.270 nan 0.000 0.433 70 D N 0.022 120.500 120.400 0.129 0.000 2.149 70 D HA -0.092 4.549 4.640 0.001 0.000 0.201 70 D C 2.000 178.398 176.300 0.164 0.000 0.972 70 D CA 0.822 54.907 54.000 0.141 0.000 0.835 70 D CB 0.013 40.934 40.800 0.203 0.000 0.966 70 D HN 0.054 nan 8.370 nan 0.000 0.476 71 V N 1.056 121.019 119.914 0.081 0.000 2.379 71 V HA -0.213 3.908 4.120 0.001 0.000 0.245 71 V C 2.125 178.184 176.094 -0.058 0.000 1.044 71 V CA 1.777 64.027 62.300 -0.083 0.000 1.036 71 V CB -0.444 31.077 31.823 -0.503 0.000 0.664 71 V HN 0.101 nan 8.190 nan 0.000 0.453 72 D N 0.428 120.823 120.400 -0.010 0.000 2.117 72 D HA -0.171 4.470 4.640 0.001 0.000 0.197 72 D C 2.086 178.381 176.300 -0.009 0.000 0.987 72 D CA 1.509 55.511 54.000 0.003 0.000 0.829 72 D CB -0.118 40.699 40.800 0.028 0.000 0.961 72 D HN 0.376 nan 8.370 nan 0.000 0.460 73 A N 0.298 123.119 122.820 0.002 0.000 1.969 73 A HA 0.086 4.406 4.320 0.001 0.000 0.218 73 A C 2.347 179.912 177.584 -0.032 0.000 1.169 73 A CA 1.801 53.830 52.037 -0.014 0.000 0.635 73 A CB -0.957 18.037 19.000 -0.010 0.000 0.810 73 A HN 0.346 nan 8.150 nan 0.000 0.445 74 A N -0.467 122.345 122.820 -0.014 0.000 1.902 74 A HA -0.018 4.303 4.320 0.001 0.000 0.217 74 A C 2.219 179.751 177.584 -0.087 0.000 1.181 74 A CA 1.827 53.852 52.037 -0.020 0.000 0.623 74 A CB -0.901 18.146 19.000 0.079 0.000 0.818 74 A HN 0.378 nan 8.150 nan 0.000 0.443 75 V N 0.054 119.905 119.914 -0.105 0.000 2.358 75 V HA -0.243 3.878 4.120 0.001 0.000 0.246 75 V C 2.651 178.656 176.094 -0.149 0.000 1.047 75 V CA 2.080 64.281 62.300 -0.164 0.000 1.035 75 V CB -0.805 30.947 31.823 -0.117 0.000 0.658 75 V HN 0.497 nan 8.190 nan 0.000 0.452 76 R N 0.135 120.582 120.500 -0.088 0.000 2.091 76 R HA -0.134 4.207 4.340 0.001 0.000 0.238 76 R C 2.486 178.739 176.300 -0.077 0.000 1.136 76 R CA 1.576 57.635 56.100 -0.068 0.000 0.959 76 R CB -0.971 29.305 30.300 -0.040 0.000 0.856 76 R HN 0.598 nan 8.270 nan 0.000 0.437 77 G N 1.338 110.091 108.800 -0.079 0.000 2.446 77 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 77 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 77 G C 1.483 176.324 174.900 -0.099 0.000 1.168 77 G CA 0.705 45.760 45.100 -0.075 0.000 0.771 77 G HN 0.187 nan 8.290 nan 0.000 0.551 78 I N 0.437 120.912 120.570 -0.159 0.000 2.226 78 I HA -0.124 4.047 4.170 0.001 0.000 0.245 78 I C 2.661 178.677 176.117 -0.168 0.000 1.100 78 I CA 0.730 61.904 61.300 -0.210 0.000 1.374 78 I CB -0.122 37.612 38.000 -0.443 0.000 1.057 78 I HN 0.127 nan 8.210 nan 0.000 0.413 79 L N 0.442 121.568 121.223 -0.162 0.000 2.141 79 L HA -0.155 4.185 4.340 0.001 0.000 0.209 79 L C 2.529 179.372 176.870 -0.043 0.000 1.094 79 L CA 1.222 56.009 54.840 -0.089 0.000 0.763 79 L CB -0.612 41.405 42.059 -0.071 0.000 0.908 79 L HN 0.365 nan 8.230 nan 0.000 0.437 80 R N -0.842 119.631 120.500 -0.045 0.000 2.280 80 R HA 0.060 4.400 4.340 0.001 0.000 0.195 80 R C 0.850 177.137 176.300 -0.021 0.000 0.935 80 R CA -0.032 56.052 56.100 -0.026 0.000 1.033 80 R CB -0.270 30.016 30.300 -0.024 0.000 0.964 80 R HN 0.144 nan 8.270 nan 0.000 0.489 81 N N 1.270 119.953 118.700 -0.028 0.000 2.422 81 N HA 0.113 4.854 4.740 0.001 0.000 0.264 81 N C 0.429 175.935 175.510 -0.005 0.000 1.063 81 N CA 0.207 53.247 53.050 -0.018 0.000 0.959 81 N CB 1.749 40.222 38.487 -0.024 0.000 1.087 81 N HN 0.256 nan 8.380 nan 0.000 0.483 82 A N 4.436 127.256 122.820 0.000 0.000 2.070 82 A HA -0.131 4.190 4.320 0.001 0.000 0.220 82 A C 1.904 179.495 177.584 0.012 0.000 1.159 82 A CA 1.390 53.431 52.037 0.007 0.000 0.656 82 A CB 0.019 19.022 19.000 0.005 0.000 0.800 82 A HN 0.755 nan 8.150 nan 0.000 0.453 83 K N -0.847 119.560 120.400 0.012 0.000 2.202 83 K HA 0.275 4.595 4.320 0.001 0.000 0.201 83 K C 1.634 178.249 176.600 0.025 0.000 1.051 83 K CA 0.573 56.870 56.287 0.018 0.000 0.977 83 K CB -0.058 32.453 32.500 0.019 0.000 0.792 83 K HN 0.410 nan 8.250 nan 0.000 0.469 84 L N 0.712 121.947 121.223 0.020 0.000 2.202 84 L HA 0.014 4.355 4.340 0.001 0.000 0.205 84 L C 2.431 179.340 176.870 0.065 0.000 1.083 84 L CA 0.682 55.541 54.840 0.031 0.000 0.790 84 L CB -0.252 41.803 42.059 -0.006 0.000 0.942 84 L HN 0.105 nan 8.230 nan 0.000 0.452 85 K N 0.833 121.259 120.400 0.043 0.000 2.020 85 K HA -0.195 4.126 4.320 0.001 0.000 0.212 85 K C -0.558 176.113 176.600 0.119 0.000 1.050 85 K CA 1.845 58.179 56.287 0.078 0.000 0.929 85 K CB -0.830 31.697 32.500 0.044 0.000 0.714 85 K HN 0.165 nan 8.250 nan 0.000 0.443 86 P HA -0.104 nan 4.420 nan 0.000 0.222 86 P C 1.355 178.704 177.300 0.082 0.000 1.147 86 P CA 0.866 64.007 63.100 0.068 0.000 0.790 86 P CB 0.067 31.791 31.700 0.041 0.000 0.780 87 V N -1.364 118.610 119.914 0.101 0.000 2.302 87 V HA -0.225 3.896 4.120 0.001 0.000 0.243 87 V C 2.373 178.559 176.094 0.153 0.000 1.036 87 V CA 1.446 63.811 62.300 0.108 0.000 1.020 87 V CB -1.432 30.446 31.823 0.092 0.000 0.657 87 V HN -0.017 nan 8.190 nan 0.000 0.453 88 Y N 1.745 122.073 120.300 0.047 0.000 2.128 88 Y HA -0.289 4.262 4.550 0.002 0.000 0.284 88 Y C 2.386 178.316 175.900 0.049 0.000 1.154 88 Y CA 2.105 60.236 58.100 0.052 0.000 1.149 88 Y CB -0.473 38.006 38.460 0.032 0.000 0.976 88 Y HN 0.328 nan 8.280 nan 0.000 0.505 89 D N -0.685 119.785 120.400 0.116 0.000 2.158 89 D HA -0.197 4.444 4.640 0.001 0.000 0.197 89 D C 2.401 178.683 176.300 -0.031 0.000 0.995 89 D CA 1.797 55.810 54.000 0.021 0.000 0.846 89 D CB -0.602 40.243 40.800 0.075 0.000 0.941 89 D HN 0.496 nan 8.370 nan 0.000 0.456 90 S N -0.510 115.197 115.700 0.010 0.000 2.515 90 S HA -0.016 4.455 4.470 0.001 0.000 0.231 90 S C 1.010 175.633 174.600 0.038 0.000 0.987 90 S CA -0.054 58.163 58.200 0.027 0.000 0.936 90 S CB -0.260 62.970 63.200 0.050 0.000 0.766 90 S HN 0.115 nan 8.310 nan 0.000 0.528 91 L N 2.938 124.152 121.223 -0.014 0.000 2.399 91 L HA 0.376 4.717 4.340 0.001 0.000 0.266 91 L C 0.733 177.549 176.870 -0.090 0.000 1.114 91 L CA -0.961 53.876 54.840 -0.005 0.000 0.804 91 L CB 0.495 42.547 42.059 -0.011 0.000 1.146 91 L HN 0.366 nan 8.230 nan 0.000 0.451 92 D N 1.266 121.619 120.400 -0.079 0.000 2.380 92 D HA 0.058 4.699 4.640 0.001 0.000 0.254 92 D C 0.824 177.033 176.300 -0.150 0.000 1.288 92 D CA -0.130 53.807 54.000 -0.104 0.000 1.008 92 D CB 1.106 41.840 40.800 -0.110 0.000 1.099 92 D HN 0.561 nan 8.370 nan 0.000 0.537 93 A N -0.006 122.742 122.820 -0.119 0.000 1.969 93 A HA -0.065 4.256 4.320 0.001 0.000 0.218 93 A C 2.355 179.859 177.584 -0.132 0.000 1.169 93 A CA 1.287 53.268 52.037 -0.094 0.000 0.635 93 A CB -0.763 18.229 19.000 -0.013 0.000 0.810 93 A HN 0.409 nan 8.150 nan 0.000 0.445 94 V N -0.065 119.695 119.914 -0.257 0.000 2.407 94 V HA -0.201 3.920 4.120 0.001 0.000 0.245 94 V C 2.481 178.254 176.094 -0.534 0.000 1.041 94 V CA 1.949 63.928 62.300 -0.535 0.000 1.040 94 V CB -0.841 30.499 31.823 -0.805 0.000 0.671 94 V HN 0.524 nan 8.190 nan 0.000 0.455 95 R N -0.044 120.211 120.500 -0.409 0.000 2.148 95 R HA -0.067 4.274 4.340 0.001 0.000 0.227 95 R C 2.476 178.655 176.300 -0.203 0.000 1.103 95 R CA 0.985 56.876 56.100 -0.348 0.000 0.983 95 R CB -0.333 29.864 30.300 -0.173 0.000 0.874 95 R HN 0.456 nan 8.270 nan 0.000 0.451 96 R N 0.587 120.985 120.500 -0.171 0.000 2.081 96 R HA -0.081 4.260 4.340 0.001 0.000 0.235 96 R C 2.362 178.683 176.300 0.036 0.000 1.131 96 R CA 1.498 57.550 56.100 -0.080 0.000 0.960 96 R CB -0.328 29.820 30.300 -0.254 0.000 0.856 96 R HN 0.215 nan 8.270 nan 0.000 0.436 97 A N 0.969 123.748 122.820 -0.068 0.000 1.933 97 A HA -0.115 4.206 4.320 0.001 0.000 0.218 97 A C 2.329 179.825 177.584 -0.147 0.000 1.175 97 A CA 1.644 53.655 52.037 -0.044 0.000 0.628 97 A CB -0.628 18.424 19.000 0.087 0.000 0.814 97 A HN 0.415 nan 8.150 nan 0.000 0.444 98 A N -0.707 121.894 122.820 -0.364 0.000 1.940 98 A HA -0.055 4.265 4.320 0.001 0.000 0.219 98 A C 2.119 179.532 177.584 -0.285 0.000 1.176 98 A CA 1.773 53.460 52.037 -0.584 0.000 0.631 98 A CB -0.505 17.644 19.000 -1.418 0.000 0.814 98 A HN 0.601 nan 8.150 nan 0.000 0.446 99 L N -0.348 120.857 121.223 -0.030 0.000 2.131 99 L HA 0.058 4.399 4.340 0.001 0.000 0.206 99 L C 2.146 179.052 176.870 0.060 0.000 1.087 99 L CA 1.352 56.310 54.840 0.198 0.000 0.767 99 L CB -0.304 41.968 42.059 0.355 0.000 0.917 99 L HN 0.416 nan 8.230 nan 0.000 0.441 100 I N -0.308 120.287 120.570 0.042 0.000 2.394 100 I HA -0.259 3.912 4.170 0.001 0.000 0.251 100 I C 2.245 178.355 176.117 -0.012 0.000 1.136 100 I CA 1.027 62.317 61.300 -0.016 0.000 1.425 100 I CB -0.529 37.442 38.000 -0.048 0.000 1.079 100 I HN 0.424 nan 8.210 nan 0.000 0.425 101 N N 1.452 120.135 118.700 -0.029 0.000 2.142 101 N HA -0.156 4.585 4.740 0.001 0.000 0.186 101 N C 1.938 177.479 175.510 0.051 0.000 1.023 101 N CA 1.569 54.620 53.050 0.002 0.000 0.852 101 N CB -0.021 38.466 38.487 0.000 0.000 0.998 101 N HN 0.287 nan 8.380 nan 0.000 0.424 102 M N 0.010 119.588 119.600 -0.036 0.000 2.132 102 M HA -0.107 4.374 4.480 0.001 0.000 0.263 102 M C 2.154 178.374 176.300 -0.133 0.000 1.065 102 M CA 0.953 56.134 55.300 -0.198 0.000 1.122 102 M CB -0.065 32.312 32.600 -0.372 0.000 1.365 102 M HN -0.061 nan 8.290 nan 0.000 0.411 103 V N -0.082 119.791 119.914 -0.067 0.000 2.343 103 V HA -0.280 3.841 4.120 0.001 0.000 0.247 103 V C 2.107 178.222 176.094 0.034 0.000 1.051 103 V CA 1.876 64.153 62.300 -0.038 0.000 1.036 103 V CB -0.896 30.899 31.823 -0.047 0.000 0.654 103 V HN 0.390 nan 8.190 nan 0.000 0.451 104 F N 0.513 120.425 119.950 -0.063 0.000 2.171 104 F HA -0.211 4.317 4.527 0.001 0.000 0.300 104 F C 2.498 178.300 175.800 0.004 0.000 1.090 104 F CA 2.185 60.170 58.000 -0.024 0.000 1.293 104 F CB -0.073 38.928 39.000 0.001 0.000 1.013 104 F HN 0.113 nan 8.300 nan 0.000 0.486 105 Q N -0.754 119.163 119.800 0.195 0.000 2.269 105 Q HA -0.018 4.323 4.340 0.001 0.000 0.201 105 Q C 1.562 177.587 176.000 0.040 0.000 0.946 105 Q CA 1.091 56.979 55.803 0.142 0.000 0.877 105 Q CB 0.192 29.051 28.738 0.201 0.000 0.963 105 Q HN 0.485 nan 8.270 nan 0.000 0.472 106 M N -1.440 118.147 119.600 -0.022 0.000 2.260 106 M HA 0.265 4.746 4.480 0.001 0.000 0.326 106 M C 0.245 176.526 176.300 -0.032 0.000 0.930 106 M CA 0.364 55.650 55.300 -0.024 0.000 1.051 106 M CB 2.110 34.680 32.600 -0.050 0.000 1.748 106 M HN 0.170 nan 8.290 nan 0.000 0.606 107 G N 2.129 110.898 108.800 -0.052 0.000 2.712 107 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 107 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 107 G C 0.274 175.149 174.900 -0.042 0.000 1.321 107 G CA -0.051 45.017 45.100 -0.053 0.000 0.813 107 G HN 0.576 nan 8.290 nan 0.000 0.599 108 E N -0.617 119.557 120.200 -0.043 0.000 2.058 108 E HA -0.236 4.115 4.350 0.001 0.000 0.194 108 E C 2.406 178.997 176.600 -0.015 0.000 0.997 108 E CA 2.325 58.703 56.400 -0.036 0.000 0.801 108 E CB -0.556 29.119 29.700 -0.041 0.000 0.746 108 E HN 1.141 nan 8.360 nan 0.000 0.450 109 T N -1.361 113.186 114.554 -0.011 0.000 2.904 109 T HA 0.014 4.365 4.350 0.001 0.000 0.267 109 T C 2.134 176.852 174.700 0.030 0.000 1.059 109 T CA 1.057 63.160 62.100 0.005 0.000 1.137 109 T CB -0.545 68.321 68.868 -0.003 0.000 0.879 109 T HN 0.289 nan 8.240 nan 0.000 0.467 110 G N 0.698 109.517 108.800 0.032 0.000 2.422 110 G HA2 -0.040 3.921 3.960 0.001 0.000 0.218 110 G HA3 -0.040 3.921 3.960 0.001 0.000 0.218 110 G C 1.592 176.593 174.900 0.169 0.000 1.140 110 G CA 0.803 45.954 45.100 0.085 0.000 0.775 110 G HN 0.495 nan 8.290 nan 0.000 0.545 111 V N 1.253 121.208 119.914 0.068 0.000 2.591 111 V HA 0.035 4.156 4.120 0.001 0.000 0.249 111 V C 3.205 179.372 176.094 0.122 0.000 1.053 111 V CA 1.461 63.776 62.300 0.025 0.000 1.068 111 V CB -0.384 31.357 31.823 -0.137 0.000 0.689 111 V HN 0.424 nan 8.190 nan 0.000 0.462 112 A N 0.792 123.656 122.820 0.072 0.000 2.076 112 A HA -0.108 4.213 4.320 0.001 0.000 0.220 112 A C 2.262 179.904 177.584 0.095 0.000 1.160 112 A CA 1.734 53.809 52.037 0.063 0.000 0.653 112 A CB -0.876 18.142 19.000 0.030 0.000 0.801 112 A HN 0.550 nan 8.150 nan 0.000 0.455 113 G N -1.974 106.905 108.800 0.131 0.000 2.650 113 G HA2 0.091 4.052 3.960 0.001 0.000 0.214 113 G HA3 0.091 4.052 3.960 0.001 0.000 0.214 113 G C 0.378 175.334 174.900 0.093 0.000 1.136 113 G CA -0.017 45.133 45.100 0.084 0.000 0.789 113 G HN 0.376 nan 8.290 nan 0.000 0.536 114 F N 2.134 122.072 119.950 -0.019 0.000 2.705 114 F HA 0.232 4.760 4.527 0.001 0.000 0.355 114 F C 2.012 177.802 175.800 -0.016 0.000 1.172 114 F CA -0.371 57.622 58.000 -0.012 0.000 1.332 114 F CB -0.510 38.474 39.000 -0.026 0.000 1.621 114 F HN -0.082 nan 8.300 nan 0.000 0.605 115 T N -0.079 114.531 114.554 0.093 0.000 2.649 115 T HA -0.281 4.070 4.350 0.001 0.000 0.268 115 T C 2.054 176.780 174.700 0.043 0.000 1.036 115 T CA 1.980 64.112 62.100 0.052 0.000 1.157 115 T CB -0.079 68.798 68.868 0.015 0.000 0.861 115 T HN 0.387 nan 8.240 nan 0.000 0.445 116 N N 0.490 119.214 118.700 0.039 0.000 2.250 116 N HA 0.029 4.769 4.740 0.001 0.000 0.181 116 N C 2.204 177.733 175.510 0.032 0.000 1.017 116 N CA 0.826 53.891 53.050 0.025 0.000 0.866 116 N CB -0.367 38.127 38.487 0.013 0.000 0.985 116 N HN 0.294 nan 8.380 nan 0.000 0.429 117 S N 1.389 117.138 115.700 0.081 0.000 2.368 117 S HA 0.042 4.513 4.470 0.001 0.000 0.224 117 S C 2.165 176.760 174.600 -0.007 0.000 1.029 117 S CA 0.657 58.897 58.200 0.068 0.000 0.988 117 S CB -0.184 63.124 63.200 0.180 0.000 0.838 117 S HN 0.222 nan 8.310 nan 0.000 0.462 118 L N 0.870 122.103 121.223 0.016 0.000 2.093 118 L HA -0.015 4.326 4.340 0.001 0.000 0.208 118 L C 2.693 179.549 176.870 -0.023 0.000 1.085 118 L CA 1.041 55.872 54.840 -0.015 0.000 0.755 118 L CB -0.447 41.621 42.059 0.014 0.000 0.904 118 L HN 0.168 nan 8.230 nan 0.000 0.435 119 R N -0.422 120.069 120.500 -0.015 0.000 2.083 119 R HA -0.155 4.186 4.340 0.001 0.000 0.237 119 R C 2.367 178.630 176.300 -0.063 0.000 1.137 119 R CA 1.419 57.500 56.100 -0.031 0.000 0.951 119 R CB -0.258 30.026 30.300 -0.027 0.000 0.851 119 R HN 0.270 nan 8.270 nan 0.000 0.434 120 M N 0.385 119.945 119.600 -0.068 0.000 2.132 120 M HA -0.130 4.351 4.480 0.001 0.000 0.263 120 M C 2.350 178.548 176.300 -0.170 0.000 1.065 120 M CA 1.548 56.783 55.300 -0.108 0.000 1.122 120 M CB -0.784 31.773 32.600 -0.071 0.000 1.365 120 M HN 0.163 nan 8.290 nan 0.000 0.411 121 L N -0.303 120.853 121.223 -0.112 0.000 2.093 121 L HA -0.228 4.113 4.340 0.001 0.000 0.208 121 L C 2.635 179.440 176.870 -0.109 0.000 1.085 121 L CA 1.181 55.986 54.840 -0.059 0.000 0.755 121 L CB -0.744 41.313 42.059 -0.003 0.000 0.904 121 L HN 0.307 nan 8.230 nan 0.000 0.435 122 Q N 0.497 120.249 119.800 -0.080 0.000 2.124 122 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 122 Q C 1.895 177.818 176.000 -0.129 0.000 0.977 122 Q CA 1.578 57.345 55.803 -0.061 0.000 0.850 122 Q CB -0.021 28.695 28.738 -0.036 0.000 0.901 122 Q HN 0.493 nan 8.270 nan 0.000 0.429 123 Q N -0.131 119.554 119.800 -0.193 0.000 2.365 123 Q HA 0.071 4.411 4.340 0.001 0.000 0.203 123 Q C -0.518 175.245 176.000 -0.395 0.000 0.929 123 Q CA 0.314 55.982 55.803 -0.226 0.000 0.948 123 Q CB 0.421 29.049 28.738 -0.184 0.000 1.043 123 Q HN 0.322 nan 8.270 nan 0.000 0.505 124 K N -0.461 119.518 120.400 -0.702 0.000 3.281 124 K HA -0.200 4.120 4.320 0.001 0.000 0.295 124 K C -0.434 175.361 176.600 -1.341 0.000 1.233 124 K CA 0.687 56.157 56.287 -1.360 0.000 0.866 124 K CB -1.504 30.536 32.500 -0.765 0.000 1.265 124 K HN 0.152 nan 8.250 nan 0.000 0.482 125 R N 0.610 120.629 120.500 -0.802 0.000 3.657 125 R HA 0.136 4.477 4.340 0.001 0.000 0.220 125 R C 0.651 176.807 176.300 -0.240 0.000 1.548 125 R CA -0.270 55.576 56.100 -0.424 0.000 1.465 125 R CB -0.427 29.735 30.300 -0.231 0.000 1.330 125 R HN 0.278 nan 8.270 nan 0.000 0.707 126 W N 0.408 121.703 121.300 -0.007 0.000 2.342 126 W HA -0.168 4.493 4.660 0.001 0.000 0.297 126 W C 1.154 177.680 176.519 0.013 0.000 1.213 126 W CA 0.431 57.780 57.345 0.007 0.000 1.251 126 W CB 0.022 29.500 29.460 0.028 0.000 1.136 126 W HN 0.397 nan 8.180 nan 0.000 0.526 127 D N 0.574 121.093 120.400 0.197 0.000 2.123 127 D HA -0.129 4.512 4.640 0.001 0.000 0.200 127 D C 1.644 177.989 176.300 0.076 0.000 0.976 127 D CA 1.399 55.474 54.000 0.125 0.000 0.831 127 D CB -0.358 40.493 40.800 0.085 0.000 0.974 127 D HN 0.375 nan 8.370 nan 0.000 0.469 128 E N 1.197 121.419 120.200 0.036 0.000 2.204 128 E HA -0.068 4.282 4.350 0.001 0.000 0.194 128 E C 2.060 178.674 176.600 0.023 0.000 0.989 128 E CA 0.699 57.106 56.400 0.012 0.000 0.824 128 E CB 0.012 29.700 29.700 -0.020 0.000 0.756 128 E HN 0.162 nan 8.360 nan 0.000 0.477 129 A N 1.555 124.400 122.820 0.042 0.000 1.898 129 A HA -0.032 4.288 4.320 0.001 0.000 0.216 129 A C 2.426 180.051 177.584 0.069 0.000 1.181 129 A CA 1.386 53.445 52.037 0.036 0.000 0.620 129 A CB -0.669 18.346 19.000 0.025 0.000 0.819 129 A HN 0.287 nan 8.150 nan 0.000 0.442 130 A N -0.461 122.424 122.820 0.108 0.000 1.917 130 A HA -0.090 4.230 4.320 0.001 0.000 0.219 130 A C 2.253 179.870 177.584 0.055 0.000 1.182 130 A CA 2.020 54.127 52.037 0.118 0.000 0.633 130 A CB -1.009 18.064 19.000 0.122 0.000 0.819 130 A HN 0.399 nan 8.150 nan 0.000 0.448 131 V N 0.897 120.829 119.914 0.030 0.000 2.307 131 V HA -0.246 3.875 4.120 0.001 0.000 0.245 131 V C 2.278 178.366 176.094 -0.010 0.000 1.045 131 V CA 2.089 64.382 62.300 -0.012 0.000 1.024 131 V CB -0.835 30.984 31.823 -0.007 0.000 0.651 131 V HN 0.593 nan 8.190 nan 0.000 0.449 132 N N 0.036 118.753 118.700 0.029 0.000 2.244 132 N HA -0.079 4.662 4.740 0.001 0.000 0.183 132 N C 1.815 177.404 175.510 0.133 0.000 1.016 132 N CA 1.211 54.293 53.050 0.054 0.000 0.866 132 N CB -0.169 38.349 38.487 0.052 0.000 0.980 132 N HN 0.394 nan 8.380 nan 0.000 0.430 133 L N 0.850 122.181 121.223 0.180 0.000 2.141 133 L HA -0.083 4.257 4.340 0.001 0.000 0.209 133 L C 2.417 179.470 176.870 0.306 0.000 1.094 133 L CA 0.818 55.881 54.840 0.373 0.000 0.763 133 L CB -0.342 41.951 42.059 0.390 0.000 0.908 133 L HN 0.102 nan 8.230 nan 0.000 0.437 134 A N -0.479 122.316 122.820 -0.041 0.000 2.066 134 A HA -0.087 4.234 4.320 0.001 0.000 0.218 134 A C 1.304 178.711 177.584 -0.295 0.000 1.157 134 A CA 0.735 52.463 52.037 -0.515 0.000 0.670 134 A CB -0.202 18.268 19.000 -0.883 0.000 0.804 134 A HN 0.245 nan 8.150 nan 0.000 0.453 135 K N 1.836 122.192 120.400 -0.073 0.000 2.307 135 K HA 0.243 4.564 4.320 0.001 0.000 0.240 135 K C -0.568 176.060 176.600 0.047 0.000 1.214 135 K CA 0.238 56.514 56.287 -0.019 0.000 1.149 135 K CB -0.160 32.327 32.500 -0.023 0.000 1.668 135 K HN 0.523 nan 8.250 nan 0.000 0.314 136 S N -0.818 114.963 115.700 0.135 0.000 2.596 136 S HA 0.306 4.777 4.470 0.001 0.000 0.270 136 S C 0.536 175.273 174.600 0.228 0.000 1.155 136 S CA -1.136 57.160 58.200 0.159 0.000 0.827 136 S CB 2.066 65.468 63.200 0.336 0.000 1.130 136 S HN 0.499 nan 8.310 nan 0.000 0.467 137 R N -0.299 120.309 120.500 0.180 0.000 2.092 137 R HA -0.052 4.289 4.340 0.001 0.000 0.231 137 R C 1.928 178.412 176.300 0.305 0.000 1.119 137 R CA 1.795 58.008 56.100 0.189 0.000 0.970 137 R CB -0.521 29.857 30.300 0.131 0.000 0.864 137 R HN 0.770 nan 8.270 nan 0.000 0.440 138 W N 0.734 122.165 121.300 0.219 0.000 2.301 138 W HA -0.330 4.331 4.660 0.001 0.000 0.325 138 W C 1.814 178.471 176.519 0.231 0.000 1.250 138 W CA 1.954 59.458 57.345 0.265 0.000 1.261 138 W CB -1.170 28.553 29.460 0.439 0.000 1.157 138 W HN 0.225 nan 8.180 nan 0.000 0.473 139 Y N 1.639 121.910 120.300 -0.047 0.000 2.274 139 Y HA -0.248 4.302 4.550 0.001 0.000 0.290 139 Y C 2.012 177.822 175.900 -0.150 0.000 1.145 139 Y CA 2.674 60.574 58.100 -0.335 0.000 1.203 139 Y CB -0.864 37.492 38.460 -0.173 0.000 0.984 139 Y HN 0.042 nan 8.280 nan 0.000 0.533 140 N N -0.619 118.108 118.700 0.046 0.000 2.457 140 N HA -0.076 4.664 4.740 0.001 0.000 0.180 140 N C 1.494 176.970 175.510 -0.057 0.000 1.050 140 N CA 0.970 54.011 53.050 -0.016 0.000 0.906 140 N CB 0.001 38.535 38.487 0.079 0.000 0.968 140 N HN 0.511 nan 8.380 nan 0.000 0.445 141 Q N -0.754 119.036 119.800 -0.016 0.000 2.061 141 Q HA 0.059 4.400 4.340 0.001 0.000 0.195 141 Q C 0.395 176.363 176.000 -0.052 0.000 0.967 141 Q CA 1.252 57.059 55.803 0.006 0.000 0.829 141 Q CB 0.303 29.107 28.738 0.110 0.000 0.900 141 Q HN 0.313 nan 8.270 nan 0.000 0.450 142 T N -2.110 112.380 114.554 -0.106 0.000 3.514 142 T HA 0.276 4.627 4.350 0.001 0.000 0.259 142 T C -2.424 172.080 174.700 -0.327 0.000 1.466 142 T CA -1.754 60.265 62.100 -0.135 0.000 1.562 142 T CB 0.870 69.752 68.868 0.022 0.000 0.924 142 T HN -0.070 nan 8.240 nan 0.000 0.678 143 P HA -0.094 nan 4.420 nan 0.000 0.218 143 P C 1.271 178.326 177.300 -0.410 0.000 1.148 143 P CA 1.015 63.714 63.100 -0.668 0.000 0.822 143 P CB 0.205 31.486 31.700 -0.698 0.000 0.784 144 N N 0.109 118.662 118.700 -0.245 0.000 2.142 144 N HA -0.100 4.641 4.740 0.001 0.000 0.186 144 N C 1.898 177.335 175.510 -0.122 0.000 1.023 144 N CA 1.073 54.028 53.050 -0.158 0.000 0.852 144 N CB -0.547 37.876 38.487 -0.107 0.000 0.998 144 N HN 0.113 nan 8.380 nan 0.000 0.424 145 R N 1.121 121.567 120.500 -0.089 0.000 2.070 145 R HA 0.027 4.368 4.340 0.001 0.000 0.233 145 R C 2.297 178.606 176.300 0.015 0.000 1.137 145 R CA 1.521 57.631 56.100 0.016 0.000 0.945 145 R CB -0.768 29.588 30.300 0.093 0.000 0.845 145 R HN 0.202 nan 8.270 nan 0.000 0.430 146 A N 1.230 123.910 122.820 -0.233 0.000 1.933 146 A HA -0.215 4.105 4.320 0.001 0.000 0.218 146 A C 1.851 179.330 177.584 -0.175 0.000 1.175 146 A CA 1.696 53.400 52.037 -0.556 0.000 0.628 146 A CB -0.374 17.768 19.000 -1.430 0.000 0.814 146 A HN 0.266 nan 8.150 nan 0.000 0.444 147 K N -0.591 119.737 120.400 -0.120 0.000 2.097 147 K HA -0.111 4.210 4.320 0.001 0.000 0.206 147 K C 2.278 178.892 176.600 0.023 0.000 1.049 147 K CA 1.358 57.651 56.287 0.009 0.000 0.933 147 K CB -0.190 32.312 32.500 0.003 0.000 0.717 147 K HN 0.382 nan 8.250 nan 0.000 0.442 148 R N 0.561 121.052 120.500 -0.016 0.000 2.075 148 R HA -0.079 4.261 4.340 0.001 0.000 0.232 148 R C 2.344 178.719 176.300 0.125 0.000 1.126 148 R CA 1.186 57.251 56.100 -0.058 0.000 0.963 148 R CB -0.459 29.699 30.300 -0.237 0.000 0.858 148 R HN 0.023 nan 8.270 nan 0.000 0.435 149 V N 1.629 121.685 119.914 0.237 0.000 2.295 149 V HA -0.227 3.894 4.120 0.001 0.000 0.246 149 V C 2.285 178.528 176.094 0.248 0.000 1.049 149 V CA 1.680 64.142 62.300 0.271 0.000 1.024 149 V CB -0.359 31.740 31.823 0.459 0.000 0.648 149 V HN 0.285 nan 8.190 nan 0.000 0.447 150 I N -0.036 120.733 120.570 0.332 0.000 2.394 150 I HA -0.202 3.969 4.170 0.001 0.000 0.251 150 I C 2.412 178.663 176.117 0.223 0.000 1.136 150 I CA 1.601 63.117 61.300 0.360 0.000 1.425 150 I CB -0.722 37.439 38.000 0.268 0.000 1.079 150 I HN 0.324 nan 8.210 nan 0.000 0.425 151 T N 0.106 114.737 114.554 0.129 0.000 2.867 151 T HA -0.114 4.236 4.350 0.001 0.000 0.268 151 T C 1.923 176.634 174.700 0.019 0.000 1.057 151 T CA 1.758 63.899 62.100 0.068 0.000 1.136 151 T CB -0.253 68.636 68.868 0.035 0.000 0.874 151 T HN 0.370 nan 8.240 nan 0.000 0.466 152 T N 1.667 116.213 114.554 -0.013 0.000 2.746 152 T HA -0.017 4.333 4.350 0.001 0.000 0.267 152 T C 1.506 176.043 174.700 -0.271 0.000 1.039 152 T CA 0.937 62.922 62.100 -0.191 0.000 1.142 152 T CB -0.425 68.293 68.868 -0.250 0.000 0.866 152 T HN 0.253 nan 8.240 nan 0.000 0.444 153 F N 1.232 121.109 119.950 -0.122 0.000 2.259 153 F HA 0.169 4.697 4.527 0.001 0.000 0.298 153 F C 2.496 178.153 175.800 -0.239 0.000 1.088 153 F CA 0.287 58.173 58.000 -0.191 0.000 1.358 153 F CB -0.353 38.642 39.000 -0.008 0.000 1.040 153 F HN -0.023 nan 8.300 nan 0.000 0.505 154 R N -0.040 120.530 120.500 0.115 0.000 2.066 154 R HA -0.138 4.203 4.340 0.001 0.000 0.232 154 R C 2.197 178.454 176.300 -0.072 0.000 1.131 154 R CA 2.166 58.316 56.100 0.083 0.000 0.955 154 R CB -0.405 29.960 30.300 0.108 0.000 0.851 154 R HN 0.368 nan 8.270 nan 0.000 0.432 155 T N -4.279 110.203 114.554 -0.120 0.000 3.031 155 T HA 0.197 4.548 4.350 0.001 0.000 0.254 155 T C 1.403 175.949 174.700 -0.257 0.000 1.060 155 T CA 0.549 62.559 62.100 -0.150 0.000 1.135 155 T CB 0.420 69.235 68.868 -0.087 0.000 0.896 155 T HN 0.418 nan 8.240 nan 0.000 0.472 156 G N 1.714 110.299 108.800 -0.360 0.000 2.143 156 G HA2 -0.219 3.742 3.960 0.001 0.000 0.248 156 G HA3 -0.219 3.742 3.960 0.001 0.000 0.248 156 G C 0.262 174.925 174.900 -0.394 0.000 0.991 156 G CA 0.808 45.650 45.100 -0.429 0.000 0.689 156 G HN 1.225 nan 8.290 nan 0.000 0.522 157 T N -4.392 109.959 114.554 -0.338 0.000 2.910 157 T HA 0.586 4.937 4.350 0.001 0.000 0.287 157 T C 0.486 174.999 174.700 -0.312 0.000 1.050 157 T CA -0.398 61.531 62.100 -0.285 0.000 1.011 157 T CB 1.369 70.179 68.868 -0.097 0.000 1.195 157 T HN 0.292 nan 8.240 nan 0.000 0.540 158 W N 0.155 121.459 121.300 0.006 0.000 3.388 158 W HA 0.252 4.912 4.660 0.001 0.000 0.324 158 W C 1.130 177.719 176.519 0.116 0.000 1.250 158 W CA -0.535 56.847 57.345 0.063 0.000 1.809 158 W CB -0.065 29.413 29.460 0.030 0.000 1.083 158 W HN 0.743 nan 8.180 nan 0.000 0.685 159 D N 0.978 121.503 120.400 0.208 0.000 2.170 159 D HA -0.251 4.390 4.640 0.001 0.000 0.193 159 D C 2.200 178.561 176.300 0.102 0.000 1.004 159 D CA 1.995 56.072 54.000 0.129 0.000 0.860 159 D CB -0.422 40.412 40.800 0.057 0.000 0.931 159 D HN 0.198 nan 8.370 nan 0.000 0.448 160 A N -1.004 121.872 122.820 0.093 0.000 2.119 160 A HA -0.095 4.225 4.320 0.001 0.000 0.216 160 A C 1.513 178.919 177.584 -0.296 0.000 1.152 160 A CA 0.641 52.620 52.037 -0.097 0.000 0.708 160 A CB -0.460 18.443 19.000 -0.162 0.000 0.805 160 A HN 0.279 nan 8.150 nan 0.000 0.460 161 Y N -1.169 119.203 120.300 0.121 0.000 2.509 161 Y HA 0.155 4.706 4.550 0.001 0.000 0.270 161 Y C 2.169 178.104 175.900 0.058 0.000 1.103 161 Y CA 0.945 59.108 58.100 0.104 0.000 1.278 161 Y CB 0.302 38.863 38.460 0.169 0.000 1.087 161 Y HN 0.096 nan 8.280 nan 0.000 0.542 162 K N 0.571 121.073 120.400 0.169 0.000 2.243 162 K HA 0.151 4.471 4.320 0.001 0.000 0.201 162 K C 0.655 177.282 176.600 0.045 0.000 1.051 162 K CA 0.980 57.327 56.287 0.099 0.000 0.970 162 K CB -0.095 32.470 32.500 0.109 0.000 0.755 162 K HN 0.397 nan 8.250 nan 0.000 0.465 163 N N 0.000 118.714 118.700 0.023 0.000 1.763 163 N HA 0.000 4.741 4.740 0.001 0.000 0.220 163 N CA 0.000 nan 53.050 nan 0.000 0.885 163 N CB 0.000 nan 38.487 nan 0.000 1.341 163 N HN 0.000 nan 8.380 nan 0.000 0.667