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 3g3w_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 QTPNRAKRVI DATA SEQUENCE XTFRTGTWDA 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 0.000 175.757 176.300 -0.904 0.000 1.140 1 M CA 0.000 54.761 55.300 -0.898 0.000 0.988 1 M CB 0.000 31.653 32.600 -1.579 0.000 1.302 2 N N 1.865 120.118 118.700 -0.745 0.000 3.039 2 N HA 0.479 5.218 4.740 -0.001 0.000 0.257 2 N C -0.153 175.205 175.510 -0.253 0.000 1.497 2 N CA -0.748 52.093 53.050 -0.348 0.000 0.861 2 N CB 0.296 38.744 38.487 -0.065 0.000 1.479 2 N HN 0.585 nan 8.380 nan 0.000 0.547 3 I N -0.432 120.107 120.570 -0.053 0.000 2.264 3 I HA 0.032 4.201 4.170 -0.001 0.000 0.248 3 I C 1.017 176.999 176.117 -0.225 0.000 1.111 3 I CA 1.377 62.594 61.300 -0.138 0.000 1.382 3 I CB -0.505 37.368 38.000 -0.213 0.000 1.060 3 I HN 0.598 nan 8.210 nan 0.000 0.418 4 F N 0.954 120.840 119.950 -0.106 0.000 2.113 4 F HA -0.126 4.399 4.527 -0.003 0.000 0.297 4 F C 2.476 178.322 175.800 0.077 0.000 1.103 4 F CA 1.723 59.716 58.000 -0.011 0.000 1.248 4 F CB -0.677 38.295 39.000 -0.047 0.000 0.999 4 F HN 0.100 nan 8.300 nan 0.000 0.475 5 E N -0.156 120.108 120.200 0.107 0.000 2.106 5 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 5 E C 2.205 178.746 176.600 -0.099 0.000 0.984 5 E CA 1.167 57.555 56.400 -0.021 0.000 0.806 5 E CB -0.276 29.342 29.700 -0.137 0.000 0.750 5 E HN 0.406 nan 8.360 nan 0.000 0.458 6 M N 0.702 120.169 119.600 -0.223 0.000 2.065 6 M HA -0.203 4.277 4.480 -0.001 0.000 0.259 6 M C 2.124 178.346 176.300 -0.131 0.000 1.069 6 M CA 1.608 56.707 55.300 -0.336 0.000 1.110 6 M CB -0.023 32.349 32.600 -0.380 0.000 1.328 6 M HN 0.140 nan 8.290 nan 0.000 0.405 7 L N -0.496 120.676 121.223 -0.084 0.000 2.217 7 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 7 L C 2.568 179.387 176.870 -0.084 0.000 1.107 7 L CA 0.720 55.505 54.840 -0.090 0.000 0.783 7 L CB -0.543 41.393 42.059 -0.206 0.000 0.919 7 L HN 0.308 nan 8.230 nan 0.000 0.442 8 R N 0.935 121.410 120.500 -0.041 0.000 2.096 8 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 8 R C 1.994 178.264 176.300 -0.051 0.000 1.127 8 R CA 1.685 57.714 56.100 -0.120 0.000 0.968 8 R CB -0.541 29.737 30.300 -0.037 0.000 0.861 8 R HN 0.271 nan 8.270 nan 0.000 0.440 9 I N 0.350 120.929 120.570 0.014 0.000 2.252 9 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 9 I C 1.412 177.583 176.117 0.090 0.000 1.102 9 I CA 1.555 62.899 61.300 0.073 0.000 1.385 9 I CB -0.275 37.833 38.000 0.179 0.000 1.064 9 I HN 0.184 nan 8.210 nan 0.000 0.414 10 D N 0.308 120.781 120.400 0.122 0.000 2.149 10 D HA -0.113 4.526 4.640 -0.001 0.000 0.201 10 D C 2.041 178.397 176.300 0.093 0.000 0.972 10 D CA 1.032 55.112 54.000 0.133 0.000 0.835 10 D CB -0.029 40.883 40.800 0.187 0.000 0.966 10 D HN 0.339 nan 8.370 nan 0.000 0.476 11 E N 0.127 120.358 120.200 0.052 0.000 2.364 11 E HA 0.208 4.557 4.350 -0.001 0.000 0.196 11 E C 1.363 177.983 176.600 0.033 0.000 0.990 11 E CA 0.404 56.851 56.400 0.079 0.000 0.886 11 E CB 0.793 30.546 29.700 0.088 0.000 0.866 11 E HN 0.178 nan 8.360 nan 0.000 0.493 12 G N 1.743 110.526 108.800 -0.029 0.000 2.752 12 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.234 12 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.234 12 G C -0.808 174.039 174.900 -0.088 0.000 1.367 12 G CA -0.039 45.023 45.100 -0.062 0.000 0.879 12 G HN 0.207 nan 8.290 nan 0.000 0.563 13 L N -0.118 121.047 121.223 -0.097 0.000 2.482 13 L HA 0.822 5.162 4.340 -0.001 0.000 0.269 13 L C -0.404 176.409 176.870 -0.094 0.000 0.967 13 L CA -0.745 54.047 54.840 -0.080 0.000 0.851 13 L CB 1.681 43.696 42.059 -0.074 0.000 1.242 13 L HN 0.733 nan 8.230 nan 0.000 0.404 14 R N 5.541 125.997 120.500 -0.073 0.000 2.513 14 R HA 0.478 4.818 4.340 -0.001 0.000 0.301 14 R C 0.053 176.388 176.300 0.059 0.000 0.968 14 R CA -0.562 55.489 56.100 -0.081 0.000 0.872 14 R CB 1.924 32.027 30.300 -0.327 0.000 1.177 14 R HN 0.807 nan 8.270 nan 0.000 0.444 15 L N 1.380 122.628 121.223 0.042 0.000 2.592 15 L HA 0.192 4.531 4.340 -0.001 0.000 0.227 15 L C 0.307 177.226 176.870 0.081 0.000 1.127 15 L CA 0.780 55.657 54.840 0.060 0.000 0.884 15 L CB 0.031 42.109 42.059 0.031 0.000 1.065 15 L HN 0.250 nan 8.230 nan 0.000 0.457 16 K N 0.278 120.743 120.400 0.108 0.000 2.328 16 K HA 0.498 4.817 4.320 -0.001 0.000 0.246 16 K C -0.383 176.347 176.600 0.217 0.000 0.955 16 K CA -0.974 55.386 56.287 0.122 0.000 0.817 16 K CB 2.667 35.221 32.500 0.089 0.000 1.208 16 K HN -0.126 nan 8.250 nan 0.000 0.432 17 I N 3.024 123.695 120.570 0.169 0.000 2.775 17 I HA -0.106 4.064 4.170 -0.001 0.000 0.290 17 I C -0.262 176.038 176.117 0.304 0.000 1.203 17 I CA 0.507 61.918 61.300 0.186 0.000 1.433 17 I CB -0.301 37.739 38.000 0.066 0.000 1.354 17 I HN 0.561 nan 8.210 nan 0.000 0.579 18 Y N 4.287 124.691 120.300 0.172 0.000 2.677 18 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 18 Y C -1.211 174.789 175.900 0.167 0.000 1.154 18 Y CA -1.694 56.499 58.100 0.156 0.000 1.070 18 Y CB 0.846 39.361 38.460 0.092 0.000 1.294 18 Y HN 0.262 nan 8.280 nan 0.000 0.475 19 K N 2.279 122.761 120.400 0.137 0.000 2.183 19 K HA 0.222 4.542 4.320 -0.001 0.000 0.274 19 K C -0.828 175.797 176.600 0.043 0.000 1.009 19 K CA -0.776 55.476 56.287 -0.059 0.000 0.888 19 K CB 1.042 33.477 32.500 -0.109 0.000 1.078 19 K HN 0.832 nan 8.250 nan 0.000 0.459 20 D N 0.674 121.037 120.400 -0.062 0.000 2.440 20 D HA -0.070 4.569 4.640 -0.001 0.000 0.269 20 D C 1.183 177.499 176.300 0.027 0.000 1.249 20 D CA -0.239 53.801 54.000 0.066 0.000 1.055 20 D CB -0.061 40.770 40.800 0.052 0.000 1.104 20 D HN 0.558 nan 8.370 nan 0.000 0.561 21 T N -2.953 111.631 114.554 0.050 0.000 2.929 21 T HA -0.147 4.202 4.350 -0.001 0.000 0.271 21 T C 1.069 175.726 174.700 -0.071 0.000 1.085 21 T CA 0.981 63.087 62.100 0.010 0.000 1.125 21 T CB -0.247 68.645 68.868 0.041 0.000 0.874 21 T HN 0.393 nan 8.240 nan 0.000 0.494 22 E N 0.863 120.976 120.200 -0.146 0.000 2.474 22 E HA 0.243 4.592 4.350 -0.001 0.000 0.194 22 E C 1.658 177.917 176.600 -0.568 0.000 1.041 22 E CA 0.590 56.781 56.400 -0.349 0.000 0.874 22 E CB 0.111 29.549 29.700 -0.437 0.000 0.914 22 E HN 0.748 nan 8.360 nan 0.000 0.498 23 G N 1.144 109.706 108.800 -0.397 0.000 2.141 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G C -0.290 174.358 174.900 -0.421 0.000 0.984 23 G CA -0.127 44.748 45.100 -0.375 0.000 0.660 23 G HN 0.119 nan 8.290 nan 0.000 0.525 24 Y N -0.222 119.956 120.300 -0.204 0.000 2.320 24 Y HA 0.624 5.173 4.550 -0.001 0.000 0.324 24 Y C 0.795 176.524 175.900 -0.284 0.000 1.190 24 Y CA -1.891 56.065 58.100 -0.240 0.000 1.215 24 Y CB 0.412 38.795 38.460 -0.128 0.000 1.221 24 Y HN 0.161 nan 8.280 nan 0.000 0.486 25 Y N 1.297 121.640 120.300 0.071 0.000 2.544 25 Y HA 0.302 4.851 4.550 -0.001 0.000 0.330 25 Y C 0.577 176.393 175.900 -0.140 0.000 1.136 25 Y CA 0.107 58.174 58.100 -0.054 0.000 1.417 25 Y CB 0.279 38.728 38.460 -0.019 0.000 1.229 25 Y HN 0.488 nan 8.280 nan 0.000 0.532 26 T N 4.588 119.057 114.554 -0.143 0.000 2.868 26 T HA 0.688 5.037 4.350 -0.001 0.000 0.306 26 T C -1.298 173.216 174.700 -0.310 0.000 1.224 26 T CA -0.706 61.205 62.100 -0.315 0.000 1.012 26 T CB 2.039 70.554 68.868 -0.589 0.000 1.221 26 T HN 0.524 nan 8.240 nan 0.000 0.499 27 I N -0.171 120.404 120.570 0.008 0.000 3.093 27 I HA 0.585 4.755 4.170 -0.001 0.000 0.308 27 I C 0.602 176.909 176.117 0.317 0.000 1.303 27 I CA 0.325 61.770 61.300 0.241 0.000 0.975 27 I CB 1.638 39.747 38.000 0.181 0.000 1.286 27 I HN 0.931 nan 8.210 nan 0.000 0.459 28 G N 4.701 113.676 108.800 0.292 0.000 2.561 28 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.289 28 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.289 28 G C -0.068 174.934 174.900 0.169 0.000 1.169 28 G CA 0.366 45.576 45.100 0.183 0.000 0.980 28 G HN 0.731 nan 8.290 nan 0.000 0.550 29 I N 2.784 123.412 120.570 0.097 0.000 2.325 29 I HA 0.469 4.638 4.170 -0.001 0.000 0.285 29 I C 1.433 177.684 176.117 0.223 0.000 1.128 29 I CA 0.828 62.107 61.300 -0.035 0.000 1.261 29 I CB 0.146 37.793 38.000 -0.588 0.000 1.529 29 I HN 1.760 nan 8.210 nan 0.000 0.557 30 G N 2.679 111.672 108.800 0.323 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 0.184 175.254 174.900 0.284 0.000 1.025 30 G CA 0.052 45.376 45.100 0.374 0.000 0.769 30 G HN 0.750 nan 8.290 nan 0.000 0.507 31 H N -0.303 118.869 119.070 0.169 0.000 3.004 31 H HA 0.511 5.066 4.556 -0.002 0.000 0.267 31 H C 0.699 176.030 175.328 0.005 0.000 1.165 31 H CA -0.821 55.270 56.048 0.073 0.000 1.450 31 H CB 0.355 30.181 29.762 0.107 0.000 1.488 31 H HN 0.357 nan 8.280 nan 0.000 0.478 32 L N 5.690 126.671 121.223 -0.404 0.000 2.462 32 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 32 L C -0.106 176.537 176.870 -0.377 0.000 1.166 32 L CA 0.501 55.157 54.840 -0.306 0.000 0.880 32 L CB 0.242 42.150 42.059 -0.251 0.000 1.142 32 L HN 0.871 nan 8.230 nan 0.000 0.473 33 L N 3.072 124.213 121.223 -0.137 0.000 2.200 33 L HA 0.244 4.583 4.340 -0.001 0.000 0.200 33 L C 0.779 177.620 176.870 -0.048 0.000 1.072 33 L CA 0.759 55.574 54.840 -0.042 0.000 0.787 33 L CB -0.019 42.072 42.059 0.054 0.000 0.957 33 L HN 0.803 nan 8.230 nan 0.000 0.459 34 T N -1.864 112.670 114.554 -0.034 0.000 2.893 34 T HA 0.184 4.533 4.350 -0.001 0.000 0.337 34 T C -0.471 174.169 174.700 -0.100 0.000 1.587 34 T CA -0.651 61.418 62.100 -0.050 0.000 1.066 34 T CB 1.385 70.267 68.868 0.024 0.000 1.414 34 T HN -0.004 nan 8.240 nan 0.000 0.488 35 K N 1.086 121.350 120.400 -0.226 0.000 2.393 35 K HA 0.195 4.514 4.320 -0.001 0.000 0.193 35 K C 0.921 177.506 176.600 -0.025 0.000 1.026 35 K CA -0.103 55.947 56.287 -0.394 0.000 1.064 35 K CB 0.397 32.495 32.500 -0.670 0.000 0.833 35 K HN 0.451 nan 8.250 nan 0.000 0.521 36 S N 2.600 118.317 115.700 0.029 0.000 2.549 36 S HA 0.069 4.538 4.470 -0.001 0.000 0.286 36 S C -1.563 173.148 174.600 0.185 0.000 1.314 36 S CA -1.309 56.945 58.200 0.091 0.000 1.062 36 S CB 0.676 63.918 63.200 0.071 0.000 0.865 36 S HN 0.025 nan 8.310 nan 0.000 0.498 37 P HA 0.048 nan 4.420 nan 0.000 0.242 37 P C 0.087 177.571 177.300 0.306 0.000 1.197 37 P CA 0.170 63.378 63.100 0.180 0.000 0.765 37 P CB -0.061 31.699 31.700 0.099 0.000 0.936 38 S N 0.413 116.257 115.700 0.241 0.000 2.465 38 S HA 0.185 4.654 4.470 -0.001 0.000 0.279 38 S C 1.065 175.684 174.600 0.033 0.000 1.201 38 S CA -0.710 57.576 58.200 0.143 0.000 1.053 38 S CB 0.149 63.387 63.200 0.063 0.000 0.953 38 S HN -0.128 nan 8.310 nan 0.000 0.488 39 L N 6.095 127.261 121.223 -0.095 0.000 2.131 39 L HA 0.025 4.364 4.340 -0.001 0.000 0.210 39 L C 1.756 178.460 176.870 -0.277 0.000 1.092 39 L CA 1.825 56.395 54.840 -0.449 0.000 0.759 39 L CB -0.732 41.168 42.059 -0.265 0.000 0.903 39 L HN 0.628 nan 8.230 nan 0.000 0.435 40 N N 0.087 118.711 118.700 -0.126 0.000 2.142 40 N HA -0.084 4.655 4.740 -0.001 0.000 0.186 40 N C 1.881 177.347 175.510 -0.072 0.000 1.023 40 N CA 1.478 54.479 53.050 -0.082 0.000 0.852 40 N CB -0.496 37.967 38.487 -0.040 0.000 0.998 40 N HN 0.482 nan 8.380 nan 0.000 0.424 41 A N 0.748 123.536 122.820 -0.053 0.000 1.940 41 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 41 A C 2.299 179.855 177.584 -0.047 0.000 1.176 41 A CA 2.027 54.047 52.037 -0.029 0.000 0.631 41 A CB -0.858 18.146 19.000 0.006 0.000 0.814 41 A HN 0.325 nan 8.150 nan 0.000 0.446 42 A N -0.391 122.362 122.820 -0.112 0.000 1.898 42 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 42 A C 2.099 179.622 177.584 -0.103 0.000 1.181 42 A CA 1.783 53.742 52.037 -0.130 0.000 0.620 42 A CB -0.386 18.390 19.000 -0.372 0.000 0.819 42 A HN 0.522 nan 8.150 nan 0.000 0.442 43 K N -0.356 119.968 120.400 -0.127 0.000 2.097 43 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 43 K C 2.421 178.998 176.600 -0.039 0.000 1.049 43 K CA 1.339 57.580 56.287 -0.076 0.000 0.933 43 K CB -0.189 32.265 32.500 -0.078 0.000 0.717 43 K HN 0.443 nan 8.250 nan 0.000 0.442 44 S N 0.777 116.455 115.700 -0.036 0.000 2.368 44 S HA -0.147 4.323 4.470 -0.001 0.000 0.225 44 S C 1.769 176.366 174.600 -0.006 0.000 1.030 44 S CA 1.147 59.336 58.200 -0.018 0.000 0.999 44 S CB -0.093 63.097 63.200 -0.017 0.000 0.844 44 S HN 0.191 nan 8.310 nan 0.000 0.459 45 E N 0.923 121.121 120.200 -0.003 0.000 2.077 45 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 45 E C 2.070 178.690 176.600 0.035 0.000 0.989 45 E CA 0.798 57.209 56.400 0.018 0.000 0.800 45 E CB -0.652 29.061 29.700 0.022 0.000 0.746 45 E HN 0.475 nan 8.360 nan 0.000 0.452 46 L N 1.988 123.226 121.223 0.026 0.000 1.994 46 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 46 L C 1.535 178.414 176.870 0.015 0.000 1.071 46 L CA 1.974 56.832 54.840 0.031 0.000 0.745 46 L CB -0.636 41.435 42.059 0.019 0.000 0.892 46 L HN -0.091 nan 8.230 nan 0.000 0.431 47 D N -0.274 120.129 120.400 0.005 0.000 2.123 47 D HA -0.250 4.389 4.640 -0.001 0.000 0.196 47 D C 2.141 178.443 176.300 0.004 0.000 0.992 47 D CA 1.656 55.657 54.000 0.002 0.000 0.833 47 D CB -0.117 40.682 40.800 -0.002 0.000 0.954 47 D HN 0.455 nan 8.370 nan 0.000 0.455 48 K N 0.636 121.041 120.400 0.008 0.000 2.057 48 K HA -0.055 4.264 4.320 -0.001 0.000 0.206 48 K C 1.988 178.596 176.600 0.013 0.000 1.050 48 K CA 1.367 57.661 56.287 0.010 0.000 0.935 48 K CB -0.073 32.435 32.500 0.013 0.000 0.715 48 K HN 0.027 nan 8.250 nan 0.000 0.439 49 A N 0.991 123.823 122.820 0.020 0.000 1.930 49 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 49 A C 2.000 179.574 177.584 -0.017 0.000 1.175 49 A CA 1.140 53.182 52.037 0.010 0.000 0.627 49 A CB -0.290 18.722 19.000 0.021 0.000 0.815 49 A HN 0.343 nan 8.150 nan 0.000 0.443 50 I N -1.619 118.944 120.570 -0.012 0.000 3.035 50 I HA 0.112 4.281 4.170 -0.001 0.000 0.271 50 I C 1.683 177.796 176.117 -0.006 0.000 1.190 50 I CA 1.409 62.701 61.300 -0.014 0.000 1.472 50 I CB -1.125 36.870 38.000 -0.009 0.000 1.116 50 I HN 0.511 nan 8.210 nan 0.000 0.443 51 G N 3.119 111.918 108.800 -0.002 0.000 2.204 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 51 G C 0.281 175.181 174.900 -0.000 0.000 1.062 51 G CA 0.468 45.568 45.100 -0.000 0.000 0.798 51 G HN 0.619 nan 8.290 nan 0.000 0.496 52 R N -2.189 118.311 120.500 -0.000 0.000 2.728 52 R HA 0.520 4.859 4.340 -0.001 0.000 0.274 52 R C -1.234 175.066 176.300 -0.000 0.000 1.032 52 R CA -1.083 55.017 56.100 -0.000 0.000 0.866 52 R CB 0.160 30.460 30.300 0.000 0.000 1.263 52 R HN 0.037 nan 8.270 nan 0.000 0.475 53 N N 0.985 119.684 118.700 -0.001 0.000 2.402 53 N HA 0.054 4.793 4.740 -0.001 0.000 0.252 53 N C 0.300 175.810 175.510 -0.001 0.000 1.118 53 N CA 0.425 53.474 53.050 -0.002 0.000 0.945 53 N CB 1.454 39.940 38.487 -0.002 0.000 1.147 53 N HN 0.704 nan 8.380 nan 0.000 0.495 54 T N 0.139 114.692 114.554 -0.001 0.000 3.033 54 T HA 0.043 4.392 4.350 -0.001 0.000 0.248 54 T C 0.794 175.494 174.700 0.001 0.000 1.040 54 T CA 0.076 62.177 62.100 0.002 0.000 1.133 54 T CB -0.081 68.790 68.868 0.005 0.000 0.895 54 T HN 0.483 nan 8.240 nan 0.000 0.465 55 N N 1.088 119.785 118.700 -0.004 0.000 2.754 55 N HA -0.142 4.597 4.740 -0.001 0.000 0.248 55 N C 0.940 176.448 175.510 -0.003 0.000 1.093 55 N CA 1.446 54.492 53.050 -0.006 0.000 0.699 55 N CB -1.578 36.907 38.487 -0.003 0.000 1.016 55 N HN 1.211 nan 8.380 nan 0.000 0.552 56 G N -3.013 105.785 108.800 -0.003 0.000 2.179 56 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 56 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 56 G C -0.067 174.849 174.900 0.027 0.000 0.977 56 G CA 0.407 45.510 45.100 0.005 0.000 0.641 56 G HN 0.884 nan 8.290 nan 0.000 0.533 57 V N 2.210 122.138 119.914 0.024 0.000 2.540 57 V HA 0.757 4.876 4.120 -0.001 0.000 0.302 57 V C 0.546 176.656 176.094 0.027 0.000 1.035 57 V CA -0.426 61.893 62.300 0.031 0.000 0.873 57 V CB 1.664 33.501 31.823 0.024 0.000 0.992 57 V HN 0.687 nan 8.190 nan 0.000 0.428 58 I N 1.299 121.890 120.570 0.034 0.000 3.067 58 I HA 0.879 5.048 4.170 -0.001 0.000 0.312 58 I C 0.404 176.536 176.117 0.025 0.000 1.073 58 I CA -0.565 60.751 61.300 0.028 0.000 1.016 58 I CB 2.449 40.468 38.000 0.031 0.000 1.227 58 I HN 0.645 nan 8.210 nan 0.000 0.456 59 T N -0.769 113.797 114.554 0.019 0.000 2.847 59 T HA 0.289 4.639 4.350 -0.001 0.000 0.279 59 T C 0.746 175.458 174.700 0.020 0.000 0.984 59 T CA -0.484 61.626 62.100 0.017 0.000 0.988 59 T CB 1.643 70.518 68.868 0.012 0.000 1.040 59 T HN 0.877 nan 8.240 nan 0.000 0.528 60 K N -0.062 120.348 120.400 0.016 0.000 2.097 60 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 60 K C 1.458 178.074 176.600 0.026 0.000 1.050 60 K CA 1.561 57.858 56.287 0.018 0.000 0.938 60 K CB -0.325 32.181 32.500 0.010 0.000 0.718 60 K HN 0.606 nan 8.250 nan 0.000 0.442 61 D N 0.704 121.116 120.400 0.020 0.000 2.144 61 D HA -0.138 4.501 4.640 -0.001 0.000 0.199 61 D C 1.566 177.883 176.300 0.029 0.000 0.984 61 D CA 1.202 55.215 54.000 0.022 0.000 0.834 61 D CB 0.088 40.895 40.800 0.012 0.000 0.955 61 D HN 0.346 nan 8.370 nan 0.000 0.465 62 E N 0.169 120.384 120.200 0.024 0.000 2.072 62 E HA -0.045 4.304 4.350 -0.001 0.000 0.190 62 E C 2.121 178.741 176.600 0.033 0.000 0.982 62 E CA 0.814 57.226 56.400 0.021 0.000 0.803 62 E CB -0.052 29.655 29.700 0.012 0.000 0.755 62 E HN 0.199 nan 8.360 nan 0.000 0.453 63 A N 1.512 124.359 122.820 0.045 0.000 1.908 63 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 63 A C 1.913 179.570 177.584 0.121 0.000 1.181 63 A CA 1.601 53.678 52.037 0.067 0.000 0.627 63 A CB -0.406 18.627 19.000 0.054 0.000 0.818 63 A HN 0.168 nan 8.150 nan 0.000 0.445 64 E N -0.800 119.473 120.200 0.121 0.000 2.152 64 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 64 E C 2.063 178.780 176.600 0.195 0.000 0.983 64 E CA 1.076 57.595 56.400 0.198 0.000 0.818 64 E CB -0.073 29.704 29.700 0.129 0.000 0.758 64 E HN 0.667 nan 8.360 nan 0.000 0.467 65 K N 1.091 121.556 120.400 0.109 0.000 2.026 65 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 65 K C 2.099 178.755 176.600 0.094 0.000 1.048 65 K CA 0.854 57.188 56.287 0.079 0.000 0.929 65 K CB -0.009 32.512 32.500 0.036 0.000 0.713 65 K HN 0.068 nan 8.250 nan 0.000 0.439 66 L N 0.247 121.515 121.223 0.074 0.000 2.079 66 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 66 L C 2.441 179.451 176.870 0.233 0.000 1.081 66 L CA 0.971 55.828 54.840 0.028 0.000 0.752 66 L CB -0.496 41.471 42.059 -0.155 0.000 0.896 66 L HN 0.233 nan 8.230 nan 0.000 0.433 67 F N 1.424 121.460 119.950 0.143 0.000 2.102 67 F HA -0.198 4.328 4.527 -0.002 0.000 0.298 67 F C 2.479 178.456 175.800 0.296 0.000 1.105 67 F CA 1.392 59.545 58.000 0.255 0.000 1.239 67 F CB -0.592 38.546 39.000 0.231 0.000 0.991 67 F HN 0.108 nan 8.300 nan 0.000 0.474 68 N N 0.574 119.395 118.700 0.202 0.000 2.061 68 N HA -0.225 4.514 4.740 -0.001 0.000 0.193 68 N C 1.862 177.437 175.510 0.108 0.000 1.030 68 N CA 1.809 54.943 53.050 0.140 0.000 0.856 68 N CB -0.599 37.941 38.487 0.089 0.000 1.023 68 N HN 0.524 nan 8.380 nan 0.000 0.424 69 Q N 0.241 120.106 119.800 0.109 0.000 2.084 69 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 69 Q C 1.138 177.198 176.000 0.100 0.000 0.978 69 Q CA 1.071 56.925 55.803 0.086 0.000 0.844 69 Q CB -0.004 28.776 28.738 0.070 0.000 0.898 69 Q HN 0.342 nan 8.270 nan 0.000 0.426 70 D N -0.158 120.343 120.400 0.169 0.000 2.144 70 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 70 D C 1.966 178.379 176.300 0.187 0.000 0.978 70 D CA 0.798 54.912 54.000 0.190 0.000 0.833 70 D CB -0.019 40.986 40.800 0.342 0.000 0.961 70 D HN 0.037 nan 8.370 nan 0.000 0.470 71 V N 0.966 120.945 119.914 0.109 0.000 2.358 71 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 71 V C 2.093 178.156 176.094 -0.052 0.000 1.047 71 V CA 1.715 63.968 62.300 -0.078 0.000 1.035 71 V CB -0.408 31.054 31.823 -0.602 0.000 0.658 71 V HN 0.077 nan 8.190 nan 0.000 0.452 72 D N 0.256 120.652 120.400 -0.007 0.000 2.117 72 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 72 D C 2.120 178.418 176.300 -0.004 0.000 0.987 72 D CA 1.567 55.570 54.000 0.006 0.000 0.829 72 D CB -0.130 40.690 40.800 0.032 0.000 0.961 72 D HN 0.370 nan 8.370 nan 0.000 0.460 73 A N 0.422 123.248 122.820 0.010 0.000 1.902 73 A HA 0.050 4.369 4.320 -0.001 0.000 0.217 73 A C 2.368 179.941 177.584 -0.019 0.000 1.181 73 A CA 2.159 54.194 52.037 -0.004 0.000 0.623 73 A CB -1.101 17.901 19.000 0.003 0.000 0.818 73 A HN 0.311 nan 8.150 nan 0.000 0.443 74 A N -0.428 122.392 122.820 0.001 0.000 1.883 74 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 74 A C 2.242 179.801 177.584 -0.041 0.000 1.186 74 A CA 1.957 53.996 52.037 0.003 0.000 0.624 74 A CB -1.115 17.942 19.000 0.095 0.000 0.822 74 A HN 0.431 nan 8.150 nan 0.000 0.444 75 V N -0.053 119.825 119.914 -0.060 0.000 2.287 75 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 75 V C 2.650 178.646 176.094 -0.164 0.000 1.053 75 V CA 2.395 64.615 62.300 -0.134 0.000 1.027 75 V CB -0.822 30.938 31.823 -0.104 0.000 0.646 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N -0.124 120.317 120.500 -0.099 0.000 2.148 76 R HA -0.046 4.294 4.340 -0.001 0.000 0.223 76 R C 2.448 178.698 176.300 -0.082 0.000 1.088 76 R CA 1.105 57.153 56.100 -0.087 0.000 0.985 76 R CB -0.666 29.603 30.300 -0.051 0.000 0.880 76 R HN 0.610 nan 8.270 nan 0.000 0.451 77 G N 1.291 110.048 108.800 -0.072 0.000 2.418 77 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 77 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 77 G C 1.424 176.279 174.900 -0.075 0.000 1.158 77 G CA 0.534 45.598 45.100 -0.061 0.000 0.771 77 G HN 0.155 nan 8.290 nan 0.000 0.545 78 I N 0.345 120.848 120.570 -0.110 0.000 2.179 78 I HA -0.140 4.029 4.170 -0.001 0.000 0.242 78 I C 2.637 178.664 176.117 -0.149 0.000 1.088 78 I CA 0.827 62.046 61.300 -0.136 0.000 1.357 78 I CB -0.174 37.687 38.000 -0.231 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N -0.081 121.027 121.223 -0.192 0.000 2.275 79 L HA -0.122 4.218 4.340 -0.001 0.000 0.215 79 L C 2.438 179.264 176.870 -0.074 0.000 1.119 79 L CA 1.016 55.768 54.840 -0.146 0.000 0.790 79 L CB -0.415 41.552 42.059 -0.153 0.000 0.919 79 L HN 0.168 nan 8.230 nan 0.000 0.443 80 R N -0.766 119.696 120.500 -0.063 0.000 2.280 80 R HA 0.055 4.394 4.340 -0.001 0.000 0.195 80 R C 0.719 177.002 176.300 -0.028 0.000 0.935 80 R CA -0.147 55.930 56.100 -0.038 0.000 1.033 80 R CB 0.078 30.357 30.300 -0.035 0.000 0.964 80 R HN 0.244 nan 8.270 nan 0.000 0.489 81 N N 0.357 119.039 118.700 -0.031 0.000 2.499 81 N HA 0.080 4.820 4.740 -0.001 0.000 0.281 81 N C 0.208 175.714 175.510 -0.007 0.000 1.098 81 N CA 0.125 53.164 53.050 -0.017 0.000 0.979 81 N CB 1.776 40.253 38.487 -0.017 0.000 1.121 81 N HN 0.024 nan 8.380 nan 0.000 0.466 82 A N 4.149 126.968 122.820 -0.001 0.000 2.072 82 A HA 0.011 4.330 4.320 -0.001 0.000 0.216 82 A C 1.804 179.395 177.584 0.012 0.000 1.156 82 A CA 0.926 52.966 52.037 0.005 0.000 0.701 82 A CB 0.057 19.059 19.000 0.004 0.000 0.816 82 A HN 0.758 nan 8.150 nan 0.000 0.458 83 K N -0.536 119.872 120.400 0.014 0.000 2.262 83 K HA 0.220 4.540 4.320 -0.001 0.000 0.200 83 K C 1.497 178.115 176.600 0.030 0.000 1.049 83 K CA 0.590 56.889 56.287 0.020 0.000 0.979 83 K CB -0.062 32.451 32.500 0.022 0.000 0.773 83 K HN 0.411 nan 8.250 nan 0.000 0.474 84 L N 0.654 121.894 121.223 0.028 0.000 2.168 84 L HA 0.005 4.345 4.340 -0.001 0.000 0.203 84 L C 2.475 179.387 176.870 0.071 0.000 1.078 84 L CA 0.626 55.493 54.840 0.044 0.000 0.780 84 L CB -0.244 41.829 42.059 0.023 0.000 0.939 84 L HN 0.058 nan 8.230 nan 0.000 0.451 85 K N 0.817 121.242 120.400 0.041 0.000 2.044 85 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 85 K C -0.580 176.083 176.600 0.105 0.000 1.049 85 K CA 1.771 58.092 56.287 0.056 0.000 0.927 85 K CB -0.742 31.769 32.500 0.019 0.000 0.713 85 K HN 0.140 nan 8.250 nan 0.000 0.443 86 P HA -0.130 nan 4.420 nan 0.000 0.217 86 P C 1.344 178.697 177.300 0.087 0.000 1.150 86 P CA 0.985 64.127 63.100 0.070 0.000 0.832 86 P CB 0.073 31.799 31.700 0.043 0.000 0.787 87 V N -1.284 118.688 119.914 0.096 0.000 2.270 87 V HA -0.270 3.850 4.120 -0.001 0.000 0.245 87 V C 2.329 178.509 176.094 0.143 0.000 1.043 87 V CA 1.725 64.086 62.300 0.101 0.000 1.014 87 V CB -1.480 30.394 31.823 0.086 0.000 0.645 87 V HN 0.015 nan 8.190 nan 0.000 0.447 88 Y N 1.475 121.807 120.300 0.053 0.000 2.114 88 Y HA -0.308 4.241 4.550 -0.001 0.000 0.282 88 Y C 2.458 178.389 175.900 0.052 0.000 1.165 88 Y CA 2.236 60.370 58.100 0.057 0.000 1.148 88 Y CB -0.363 38.120 38.460 0.038 0.000 0.972 88 Y HN 0.304 nan 8.280 nan 0.000 0.504 89 D N -0.791 119.750 120.400 0.236 0.000 2.158 89 D HA -0.186 4.453 4.640 -0.001 0.000 0.197 89 D C 2.373 178.708 176.300 0.057 0.000 0.995 89 D CA 1.745 55.831 54.000 0.143 0.000 0.846 89 D CB -0.480 40.393 40.800 0.123 0.000 0.941 89 D HN 0.496 nan 8.370 nan 0.000 0.456 90 S N -0.727 115.007 115.700 0.057 0.000 2.496 90 S HA 0.028 4.497 4.470 -0.001 0.000 0.224 90 S C 1.011 175.647 174.600 0.059 0.000 0.996 90 S CA -0.142 58.089 58.200 0.052 0.000 0.927 90 S CB -0.107 63.127 63.200 0.056 0.000 0.774 90 S HN 0.088 nan 8.310 nan 0.000 0.524 91 L N 3.112 124.345 121.223 0.017 0.000 2.399 91 L HA 0.369 4.709 4.340 -0.001 0.000 0.266 91 L C 0.622 177.450 176.870 -0.070 0.000 1.114 91 L CA -0.933 53.916 54.840 0.015 0.000 0.804 91 L CB 0.534 42.578 42.059 -0.025 0.000 1.146 91 L HN 0.374 nan 8.230 nan 0.000 0.451 92 D N 1.300 121.662 120.400 -0.063 0.000 2.384 92 D HA 0.050 4.689 4.640 -0.001 0.000 0.244 92 D C 0.770 176.966 176.300 -0.172 0.000 1.251 92 D CA -0.110 53.828 54.000 -0.104 0.000 0.961 92 D CB 1.293 42.027 40.800 -0.110 0.000 1.116 92 D HN 0.572 nan 8.370 nan 0.000 0.484 93 A N 0.480 123.216 122.820 -0.141 0.000 1.969 93 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 93 A C 2.355 179.830 177.584 -0.181 0.000 1.169 93 A CA 1.207 53.167 52.037 -0.129 0.000 0.635 93 A CB -0.742 18.233 19.000 -0.041 0.000 0.810 93 A HN 0.428 nan 8.150 nan 0.000 0.445 94 V N -0.099 119.643 119.914 -0.287 0.000 2.323 94 V HA -0.213 3.906 4.120 -0.001 0.000 0.244 94 V C 2.558 178.314 176.094 -0.563 0.000 1.041 94 V CA 2.047 64.012 62.300 -0.558 0.000 1.025 94 V CB -0.774 30.583 31.823 -0.776 0.000 0.656 94 V HN 0.511 nan 8.190 nan 0.000 0.451 95 R N -0.308 119.923 120.500 -0.448 0.000 2.148 95 R HA -0.089 4.250 4.340 -0.001 0.000 0.227 95 R C 2.505 178.638 176.300 -0.277 0.000 1.103 95 R CA 1.054 56.915 56.100 -0.398 0.000 0.983 95 R CB -0.301 29.859 30.300 -0.233 0.000 0.874 95 R HN 0.471 nan 8.270 nan 0.000 0.451 96 R N 0.360 120.698 120.500 -0.271 0.000 2.081 96 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 96 R C 2.340 178.571 176.300 -0.113 0.000 1.131 96 R CA 1.441 57.365 56.100 -0.292 0.000 0.960 96 R CB -0.343 29.625 30.300 -0.552 0.000 0.856 96 R HN 0.194 nan 8.270 nan 0.000 0.436 97 A N 1.147 123.879 122.820 -0.147 0.000 1.908 97 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 97 A C 2.361 179.856 177.584 -0.148 0.000 1.181 97 A CA 1.817 53.809 52.037 -0.075 0.000 0.627 97 A CB -0.715 18.308 19.000 0.038 0.000 0.818 97 A HN 0.426 nan 8.150 nan 0.000 0.445 98 A N -0.677 121.926 122.820 -0.362 0.000 1.908 98 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 98 A C 2.144 179.584 177.584 -0.239 0.000 1.181 98 A CA 1.804 53.512 52.037 -0.548 0.000 0.627 98 A CB -0.608 17.505 19.000 -1.479 0.000 0.818 98 A HN 0.640 nan 8.150 nan 0.000 0.445 99 L N -0.056 121.165 121.223 -0.003 0.000 2.056 99 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 99 L C 2.242 179.191 176.870 0.131 0.000 1.078 99 L CA 1.629 56.617 54.840 0.246 0.000 0.749 99 L CB -0.381 41.869 42.059 0.319 0.000 0.901 99 L HN 0.449 nan 8.230 nan 0.000 0.433 100 I N -0.441 120.197 120.570 0.114 0.000 2.286 100 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 100 I C 2.361 178.526 176.117 0.080 0.000 1.115 100 I CA 1.291 62.645 61.300 0.091 0.000 1.392 100 I CB -0.630 37.408 38.000 0.064 0.000 1.065 100 I HN 0.443 nan 8.210 nan 0.000 0.418 101 N N 1.471 120.194 118.700 0.039 0.000 2.069 101 N HA -0.199 4.540 4.740 -0.001 0.000 0.191 101 N C 1.979 177.560 175.510 0.119 0.000 1.031 101 N CA 1.779 54.868 53.050 0.065 0.000 0.852 101 N CB -0.103 38.412 38.487 0.047 0.000 1.018 101 N HN 0.275 nan 8.380 nan 0.000 0.423 102 M N 0.092 119.713 119.600 0.035 0.000 2.080 102 M HA -0.158 4.321 4.480 -0.001 0.000 0.260 102 M C 2.265 178.517 176.300 -0.080 0.000 1.068 102 M CA 1.286 56.510 55.300 -0.126 0.000 1.109 102 M CB -0.269 32.146 32.600 -0.307 0.000 1.342 102 M HN -0.042 nan 8.290 nan 0.000 0.405 103 V N -0.160 119.746 119.914 -0.013 0.000 2.343 103 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 103 V C 2.112 178.240 176.094 0.057 0.000 1.051 103 V CA 1.899 64.200 62.300 0.002 0.000 1.036 103 V CB -0.829 31.003 31.823 0.015 0.000 0.654 103 V HN 0.372 nan 8.190 nan 0.000 0.451 104 F N 0.663 120.604 119.950 -0.015 0.000 2.126 104 F HA -0.268 4.260 4.527 0.001 0.000 0.299 104 F C 2.593 178.416 175.800 0.038 0.000 1.096 104 F CA 2.461 60.474 58.000 0.022 0.000 1.255 104 F CB -0.178 38.852 39.000 0.050 0.000 0.997 104 F HN 0.150 nan 8.300 nan 0.000 0.479 105 Q N -0.026 119.941 119.800 0.280 0.000 2.096 105 Q HA -0.139 4.201 4.340 -0.001 0.000 0.197 105 Q C 1.800 177.847 176.000 0.079 0.000 0.964 105 Q CA 1.759 57.692 55.803 0.216 0.000 0.838 105 Q CB -0.019 28.875 28.738 0.259 0.000 0.906 105 Q HN 0.630 nan 8.270 nan 0.000 0.444 106 M N -2.679 116.925 119.600 0.007 0.000 2.289 106 M HA 0.433 4.912 4.480 -0.001 0.000 0.335 106 M C 0.268 176.555 176.300 -0.022 0.000 0.961 106 M CA 0.344 55.642 55.300 -0.003 0.000 1.018 106 M CB 1.645 34.228 32.600 -0.029 0.000 1.678 106 M HN 0.092 nan 8.290 nan 0.000 0.589 107 G N 2.285 111.058 108.800 -0.045 0.000 2.712 107 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G C -0.058 174.821 174.900 -0.036 0.000 1.321 107 G CA 0.108 45.178 45.100 -0.049 0.000 0.813 107 G HN 0.665 nan 8.290 nan 0.000 0.599 108 E N -0.537 119.643 120.200 -0.034 0.000 2.077 108 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 108 E C 2.308 178.905 176.600 -0.007 0.000 0.989 108 E CA 2.048 58.434 56.400 -0.024 0.000 0.800 108 E CB -0.256 29.427 29.700 -0.028 0.000 0.746 108 E HN 0.589 nan 8.360 nan 0.000 0.452 109 T N 0.081 114.633 114.554 -0.003 0.000 2.777 109 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 109 T C 1.728 176.452 174.700 0.040 0.000 1.040 109 T CA 1.197 63.305 62.100 0.012 0.000 1.141 109 T CB -0.586 68.285 68.868 0.005 0.000 0.868 109 T HN 0.436 nan 8.240 nan 0.000 0.444 110 G N 1.141 109.967 108.800 0.045 0.000 2.421 110 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 110 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 110 G C 1.690 176.701 174.900 0.185 0.000 1.171 110 G CA 0.960 46.121 45.100 0.102 0.000 0.775 110 G HN 0.443 nan 8.290 nan 0.000 0.543 111 V N 1.552 121.498 119.914 0.053 0.000 2.427 111 V HA -0.059 4.061 4.120 -0.001 0.000 0.248 111 V C 3.259 179.424 176.094 0.118 0.000 1.051 111 V CA 1.723 64.008 62.300 -0.025 0.000 1.048 111 V CB -0.785 30.948 31.823 -0.150 0.000 0.666 111 V HN 0.455 nan 8.190 nan 0.000 0.456 112 A N 0.626 123.497 122.820 0.084 0.000 2.125 112 A HA -0.027 4.293 4.320 -0.001 0.000 0.219 112 A C 2.204 179.851 177.584 0.105 0.000 1.156 112 A CA 1.515 53.597 52.037 0.076 0.000 0.671 112 A CB -0.774 18.250 19.000 0.040 0.000 0.794 112 A HN 0.558 nan 8.150 nan 0.000 0.459 113 G N -2.063 106.829 108.800 0.154 0.000 2.813 113 G HA2 0.177 4.136 3.960 -0.001 0.000 0.209 113 G HA3 0.177 4.136 3.960 -0.001 0.000 0.209 113 G C 0.332 175.263 174.900 0.052 0.000 1.150 113 G CA -0.099 45.052 45.100 0.085 0.000 0.785 113 G HN 0.372 nan 8.290 nan 0.000 0.535 114 F N 2.196 122.130 119.950 -0.027 0.000 2.833 114 F HA 0.220 4.747 4.527 -0.001 0.000 0.327 114 F C 2.027 177.809 175.800 -0.029 0.000 1.184 114 F CA -0.329 57.656 58.000 -0.026 0.000 1.328 114 F CB -0.476 38.494 39.000 -0.049 0.000 1.440 114 F HN -0.071 nan 8.300 nan 0.000 0.569 115 T N -0.523 114.077 114.554 0.076 0.000 2.653 115 T HA -0.264 4.085 4.350 -0.001 0.000 0.268 115 T C 2.045 176.763 174.700 0.030 0.000 1.035 115 T CA 1.869 63.994 62.100 0.041 0.000 1.154 115 T CB -0.082 68.792 68.868 0.009 0.000 0.862 115 T HN 0.349 nan 8.240 nan 0.000 0.441 116 N N 0.754 119.466 118.700 0.020 0.000 2.171 116 N HA 0.005 4.745 4.740 -0.001 0.000 0.184 116 N C 2.236 177.757 175.510 0.018 0.000 1.021 116 N CA 0.932 53.987 53.050 0.009 0.000 0.854 116 N CB -0.491 37.994 38.487 -0.003 0.000 0.994 116 N HN 0.275 nan 8.380 nan 0.000 0.426 117 S N 1.402 117.138 115.700 0.059 0.000 2.368 117 S HA 0.031 4.501 4.470 -0.001 0.000 0.225 117 S C 2.154 176.743 174.600 -0.018 0.000 1.030 117 S CA 0.608 58.835 58.200 0.046 0.000 0.999 117 S CB -0.227 63.059 63.200 0.143 0.000 0.844 117 S HN 0.239 nan 8.310 nan 0.000 0.459 118 L N 1.079 122.306 121.223 0.007 0.000 2.046 118 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 118 L C 2.728 179.583 176.870 -0.025 0.000 1.077 118 L CA 1.372 56.201 54.840 -0.018 0.000 0.747 118 L CB -0.480 41.589 42.059 0.016 0.000 0.896 118 L HN 0.273 nan 8.230 nan 0.000 0.432 119 R N 0.386 120.874 120.500 -0.020 0.000 2.092 119 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 119 R C 2.261 178.522 176.300 -0.064 0.000 1.119 119 R CA 1.367 57.447 56.100 -0.034 0.000 0.970 119 R CB -0.125 30.159 30.300 -0.026 0.000 0.864 119 R HN 0.290 nan 8.270 nan 0.000 0.440 120 M N 0.399 119.958 119.600 -0.070 0.000 2.229 120 M HA -0.108 4.372 4.480 -0.001 0.000 0.264 120 M C 2.131 178.330 176.300 -0.168 0.000 1.063 120 M CA 1.331 56.565 55.300 -0.109 0.000 1.114 120 M CB -0.029 32.525 32.600 -0.077 0.000 1.387 120 M HN 0.183 nan 8.290 nan 0.000 0.420 121 L N -0.456 120.699 121.223 -0.113 0.000 2.056 121 L HA -0.224 4.115 4.340 -0.001 0.000 0.207 121 L C 2.593 179.401 176.870 -0.104 0.000 1.078 121 L CA 1.361 56.163 54.840 -0.064 0.000 0.749 121 L CB -0.601 41.447 42.059 -0.017 0.000 0.901 121 L HN 0.378 nan 8.230 nan 0.000 0.433 122 Q N -0.110 119.647 119.800 -0.073 0.000 2.124 122 Q HA -0.241 4.098 4.340 -0.001 0.000 0.202 122 Q C 2.072 177.998 176.000 -0.124 0.000 0.977 122 Q CA 1.446 57.215 55.803 -0.055 0.000 0.850 122 Q CB 0.103 28.824 28.738 -0.029 0.000 0.901 122 Q HN 0.523 nan 8.270 nan 0.000 0.429 123 Q N -0.109 119.584 119.800 -0.178 0.000 2.472 123 Q HA -0.022 4.317 4.340 -0.001 0.000 0.208 123 Q C -0.397 175.382 176.000 -0.368 0.000 0.958 123 Q CA 0.358 56.035 55.803 -0.210 0.000 0.932 123 Q CB 0.358 28.994 28.738 -0.171 0.000 1.007 123 Q HN 0.206 nan 8.270 nan 0.000 0.508 124 K N 0.462 120.489 120.400 -0.621 0.000 3.117 124 K HA -0.186 4.133 4.320 -0.001 0.000 0.269 124 K C -0.818 174.995 176.600 -1.311 0.000 1.098 124 K CA 0.487 55.961 56.287 -1.356 0.000 0.785 124 K CB -1.339 30.674 32.500 -0.811 0.000 1.242 124 K HN 0.287 nan 8.250 nan 0.000 0.491 125 R N 0.323 120.347 120.500 -0.793 0.000 3.171 125 R HA 0.090 4.430 4.340 -0.001 0.000 0.241 125 R C 0.690 176.825 176.300 -0.276 0.000 1.421 125 R CA -0.290 55.537 56.100 -0.455 0.000 1.444 125 R CB -0.156 30.001 30.300 -0.237 0.000 1.247 125 R HN 0.298 nan 8.270 nan 0.000 0.636 126 W N 0.860 122.162 121.300 0.004 0.000 2.355 126 W HA -0.153 4.509 4.660 0.002 0.000 0.309 126 W C 1.294 177.826 176.519 0.021 0.000 1.206 126 W CA 0.364 57.721 57.345 0.019 0.000 1.284 126 W CB -0.043 29.438 29.460 0.034 0.000 1.145 126 W HN 0.372 nan 8.180 nan 0.000 0.502 127 D N 0.372 120.902 120.400 0.216 0.000 2.117 127 D HA -0.169 4.470 4.640 -0.001 0.000 0.197 127 D C 1.804 178.150 176.300 0.077 0.000 0.987 127 D CA 1.612 55.688 54.000 0.128 0.000 0.829 127 D CB -0.483 40.368 40.800 0.086 0.000 0.961 127 D HN 0.273 nan 8.370 nan 0.000 0.460 128 E N 0.332 120.555 120.200 0.038 0.000 2.072 128 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 128 E C 2.110 178.723 176.600 0.021 0.000 0.985 128 E CA 0.983 57.389 56.400 0.010 0.000 0.801 128 E CB -0.090 29.595 29.700 -0.024 0.000 0.750 128 E HN 0.213 nan 8.360 nan 0.000 0.452 129 A N 1.594 124.434 122.820 0.033 0.000 1.902 129 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 129 A C 2.411 180.039 177.584 0.073 0.000 1.181 129 A CA 1.736 53.796 52.037 0.037 0.000 0.623 129 A CB -0.738 18.282 19.000 0.033 0.000 0.818 129 A HN 0.297 nan 8.150 nan 0.000 0.443 130 A N -0.498 122.390 122.820 0.113 0.000 1.883 130 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 130 A C 2.252 179.871 177.584 0.059 0.000 1.186 130 A CA 1.983 54.093 52.037 0.122 0.000 0.624 130 A CB -1.101 17.980 19.000 0.134 0.000 0.822 130 A HN 0.435 nan 8.150 nan 0.000 0.444 131 V N 1.170 121.102 119.914 0.029 0.000 2.287 131 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 131 V C 2.516 178.603 176.094 -0.012 0.000 1.053 131 V CA 2.229 64.520 62.300 -0.014 0.000 1.027 131 V CB -0.967 30.850 31.823 -0.010 0.000 0.646 131 V HN 0.752 nan 8.190 nan 0.000 0.447 132 N N 0.036 118.749 118.700 0.023 0.000 2.166 132 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 132 N C 1.887 177.461 175.510 0.107 0.000 1.019 132 N CA 1.299 54.373 53.050 0.041 0.000 0.856 132 N CB -0.049 38.462 38.487 0.041 0.000 0.993 132 N HN 0.437 nan 8.380 nan 0.000 0.426 133 L N 0.709 122.029 121.223 0.162 0.000 2.131 133 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 133 L C 2.438 179.496 176.870 0.314 0.000 1.092 133 L CA 1.064 56.111 54.840 0.345 0.000 0.759 133 L CB -0.321 41.954 42.059 0.360 0.000 0.903 133 L HN 0.170 nan 8.230 nan 0.000 0.435 134 A N -0.493 122.331 122.820 0.007 0.000 2.119 134 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 134 A C 1.290 178.735 177.584 -0.232 0.000 1.153 134 A CA 0.633 52.429 52.037 -0.402 0.000 0.692 134 A CB -0.222 18.315 19.000 -0.771 0.000 0.799 134 A HN 0.243 nan 8.150 nan 0.000 0.458 135 K N 1.810 122.186 120.400 -0.040 0.000 2.502 135 K HA 0.245 4.564 4.320 -0.001 0.000 0.244 135 K C -0.606 176.036 176.600 0.071 0.000 1.249 135 K CA 0.227 56.516 56.287 0.003 0.000 1.193 135 K CB -0.117 32.376 32.500 -0.011 0.000 1.674 135 K HN 0.488 nan 8.250 nan 0.000 0.302 136 S N -1.219 114.575 115.700 0.157 0.000 2.550 136 S HA 0.281 4.751 4.470 -0.001 0.000 0.270 136 S C 0.514 175.265 174.600 0.252 0.000 1.145 136 S CA -1.178 57.150 58.200 0.213 0.000 0.852 136 S CB 1.929 65.400 63.200 0.452 0.000 1.119 136 S HN 0.456 nan 8.310 nan 0.000 0.465 137 R N -0.026 120.599 120.500 0.208 0.000 2.091 137 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 137 R C 1.857 178.328 176.300 0.285 0.000 1.136 137 R CA 2.258 58.478 56.100 0.199 0.000 0.959 137 R CB -0.476 29.919 30.300 0.159 0.000 0.856 137 R HN 0.816 nan 8.270 nan 0.000 0.437 138 W N 0.583 122.012 121.300 0.214 0.000 2.318 138 W HA -0.313 4.347 4.660 -0.001 0.000 0.313 138 W C 1.875 178.521 176.519 0.212 0.000 1.221 138 W CA 1.929 59.416 57.345 0.235 0.000 1.266 138 W CB -0.973 28.697 29.460 0.351 0.000 1.150 138 W HN 0.208 nan 8.180 nan 0.000 0.496 139 Y N 1.569 121.806 120.300 -0.106 0.000 2.181 139 Y HA -0.227 4.322 4.550 -0.002 0.000 0.288 139 Y C 2.123 177.914 175.900 -0.181 0.000 1.146 139 Y CA 2.726 60.616 58.100 -0.350 0.000 1.164 139 Y CB -0.900 37.457 38.460 -0.173 0.000 0.982 139 Y HN 0.028 nan 8.280 nan 0.000 0.515 140 N N -0.682 118.045 118.700 0.046 0.000 2.270 140 N HA -0.155 4.584 4.740 -0.001 0.000 0.181 140 N C 1.623 177.088 175.510 -0.076 0.000 1.016 140 N CA 1.207 54.251 53.050 -0.010 0.000 0.870 140 N CB -0.044 38.494 38.487 0.085 0.000 0.979 140 N HN 0.354 nan 8.380 nan 0.000 0.431 141 Q N -0.362 119.413 119.800 -0.041 0.000 2.163 141 Q HA 0.048 4.387 4.340 -0.001 0.000 0.198 141 Q C 0.508 176.459 176.000 -0.082 0.000 0.954 141 Q CA 1.078 56.863 55.803 -0.030 0.000 0.851 141 Q CB -0.077 28.686 28.738 0.043 0.000 0.928 141 Q HN 0.423 nan 8.270 nan 0.000 0.459 142 T N -2.063 112.399 114.554 -0.153 0.000 3.327 142 T HA 0.370 4.720 4.350 -0.001 0.000 0.373 142 T C -2.499 171.972 174.700 -0.381 0.000 1.589 142 T CA -1.733 60.254 62.100 -0.187 0.000 1.497 142 T CB 1.434 70.267 68.868 -0.059 0.000 1.032 142 T HN -0.162 nan 8.240 nan 0.000 0.640 143 P HA -0.056 nan 4.420 nan 0.000 0.215 143 P C 1.531 178.557 177.300 -0.457 0.000 1.157 143 P CA 0.963 63.654 63.100 -0.681 0.000 0.863 143 P CB 0.168 31.552 31.700 -0.527 0.000 0.787 144 N N -0.451 118.087 118.700 -0.270 0.000 2.084 144 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 144 N C 1.900 177.318 175.510 -0.154 0.000 1.030 144 N CA 1.128 54.071 53.050 -0.179 0.000 0.849 144 N CB -0.703 37.710 38.487 -0.123 0.000 1.012 144 N HN 0.143 nan 8.380 nan 0.000 0.423 145 R N 0.879 121.302 120.500 -0.128 0.000 2.066 145 R HA 0.030 4.369 4.340 -0.001 0.000 0.232 145 R C 2.092 178.368 176.300 -0.039 0.000 1.131 145 R CA 1.400 57.481 56.100 -0.033 0.000 0.955 145 R CB -0.319 30.019 30.300 0.063 0.000 0.851 145 R HN 0.144 nan 8.270 nan 0.000 0.432 146 A N 1.365 124.015 122.820 -0.283 0.000 1.892 146 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 146 A C 2.041 179.534 177.584 -0.152 0.000 1.188 146 A CA 1.939 53.637 52.037 -0.564 0.000 0.631 146 A CB -0.500 17.754 19.000 -1.242 0.000 0.822 146 A HN 0.419 nan 8.150 nan 0.000 0.447 147 K N -0.788 119.544 120.400 -0.113 0.000 2.074 147 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 147 K C 2.360 178.969 176.600 0.015 0.000 1.048 147 K CA 1.705 58.004 56.287 0.020 0.000 0.926 147 K CB -0.210 32.276 32.500 -0.023 0.000 0.713 147 K HN 0.415 nan 8.250 nan 0.000 0.444 148 R N 0.277 120.749 120.500 -0.047 0.000 2.081 148 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 148 R C 2.309 178.661 176.300 0.087 0.000 1.131 148 R CA 1.287 57.318 56.100 -0.115 0.000 0.960 148 R CB -0.339 29.735 30.300 -0.376 0.000 0.856 148 R HN 0.034 nan 8.270 nan 0.000 0.436 149 V N 1.592 121.632 119.914 0.209 0.000 2.358 149 V HA -0.136 3.983 4.120 -0.001 0.000 0.246 149 V C 1.732 177.979 176.094 0.256 0.000 1.047 149 V CA 1.132 63.590 62.300 0.262 0.000 1.035 149 V CB -0.238 31.855 31.823 0.451 0.000 0.658 149 V HN 0.166 nan 8.190 nan 0.000 0.452 153 F N 2.348 122.235 119.950 -0.104 0.000 2.171 153 F HA 0.176 4.703 4.527 0.001 0.000 0.300 153 F C 2.505 178.168 175.800 -0.227 0.000 1.090 153 F CA 1.203 59.116 58.000 -0.146 0.000 1.293 153 F CB -0.165 38.858 39.000 0.038 0.000 1.013 153 F HN 0.043 nan 8.300 nan 0.000 0.486 154 R N -0.110 120.442 120.500 0.088 0.000 2.073 154 R HA -0.117 4.222 4.340 -0.001 0.000 0.229 154 R C 2.155 178.376 176.300 -0.132 0.000 1.120 154 R CA 1.958 58.093 56.100 0.060 0.000 0.967 154 R CB -0.361 30.005 30.300 0.110 0.000 0.862 154 R HN 0.402 nan 8.270 nan 0.000 0.436 155 T N -4.276 110.176 114.554 -0.170 0.000 3.040 155 T HA 0.178 4.528 4.350 -0.001 0.000 0.252 155 T C 1.303 175.825 174.700 -0.296 0.000 1.064 155 T CA 0.638 62.628 62.100 -0.183 0.000 1.110 155 T CB 0.564 69.371 68.868 -0.102 0.000 0.921 155 T HN 0.389 nan 8.240 nan 0.000 0.480 156 G N 1.754 110.311 108.800 -0.405 0.000 2.153 156 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.252 156 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.252 156 G C 0.253 174.915 174.900 -0.397 0.000 0.994 156 G CA 0.835 45.662 45.100 -0.454 0.000 0.698 156 G HN 1.248 nan 8.290 nan 0.000 0.521 157 T N -4.563 109.788 114.554 -0.339 0.000 2.910 157 T HA 0.586 4.935 4.350 -0.001 0.000 0.287 157 T C 0.408 174.929 174.700 -0.297 0.000 1.050 157 T CA -0.497 61.436 62.100 -0.279 0.000 1.011 157 T CB 1.392 70.202 68.868 -0.097 0.000 1.195 157 T HN 0.284 nan 8.240 nan 0.000 0.540 158 W N 0.191 121.488 121.300 -0.006 0.000 3.325 158 W HA 0.262 4.920 4.660 -0.003 0.000 0.370 158 W C 0.924 177.505 176.519 0.102 0.000 1.169 158 W CA -0.567 56.809 57.345 0.051 0.000 1.874 158 W CB 0.161 29.630 29.460 0.016 0.000 1.076 158 W HN 0.718 nan 8.180 nan 0.000 0.684 159 D N 0.566 121.092 120.400 0.210 0.000 2.218 159 D HA -0.152 4.488 4.640 -0.001 0.000 0.204 159 D C 2.190 178.552 176.300 0.104 0.000 0.976 159 D CA 1.292 55.374 54.000 0.137 0.000 0.853 159 D CB -0.340 40.498 40.800 0.064 0.000 0.939 159 D HN 0.202 nan 8.370 nan 0.000 0.481 160 A N -0.433 122.442 122.820 0.092 0.000 2.172 160 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 160 A C 1.220 178.677 177.584 -0.210 0.000 1.154 160 A CA 0.825 52.815 52.037 -0.080 0.000 0.701 160 A CB -0.474 18.430 19.000 -0.159 0.000 0.789 160 A HN 0.265 nan 8.150 nan 0.000 0.465 161 Y N -0.565 119.801 120.300 0.108 0.000 2.481 161 Y HA 0.258 4.806 4.550 -0.003 0.000 0.247 161 Y C 0.899 176.828 175.900 0.048 0.000 1.151 161 Y CA -0.109 58.045 58.100 0.090 0.000 1.238 161 Y CB 0.436 38.983 38.460 0.145 0.000 1.179 161 Y HN 0.118 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.158 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.091 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543