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 1l06_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGEWDA 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 0.000 175.840 176.300 -0.766 0.000 1.140 1 M CA 0.000 54.813 55.300 -0.811 0.000 0.988 1 M CB 0.000 31.725 32.600 -1.458 0.000 1.302 2 N N 2.118 120.477 118.700 -0.568 0.000 2.902 2 N HA 0.512 5.251 4.740 -0.002 0.000 0.268 2 N C -0.035 175.345 175.510 -0.217 0.000 1.450 2 N CA -0.875 52.029 53.050 -0.243 0.000 0.819 2 N CB 0.462 38.924 38.487 -0.042 0.000 1.540 2 N HN 0.605 nan 8.380 nan 0.000 0.545 3 I N -0.355 120.168 120.570 -0.079 0.000 2.194 3 I HA -0.067 4.102 4.170 -0.002 0.000 0.246 3 I C 1.198 177.145 176.117 -0.284 0.000 1.093 3 I CA 1.461 62.647 61.300 -0.190 0.000 1.355 3 I CB -0.516 37.326 38.000 -0.264 0.000 1.046 3 I HN 0.616 nan 8.210 nan 0.000 0.413 4 F N 0.805 120.663 119.950 -0.153 0.000 2.134 4 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 4 F C 2.489 178.319 175.800 0.050 0.000 1.097 4 F CA 1.754 59.694 58.000 -0.100 0.000 1.264 4 F CB -0.602 38.313 39.000 -0.140 0.000 1.001 4 F HN 0.121 nan 8.300 nan 0.000 0.479 5 E N -0.214 120.038 120.200 0.087 0.000 2.107 5 E HA -0.226 4.123 4.350 -0.002 0.000 0.191 5 E C 2.206 178.749 176.600 -0.095 0.000 0.982 5 E CA 1.094 57.485 56.400 -0.015 0.000 0.809 5 E CB -0.243 29.377 29.700 -0.133 0.000 0.756 5 E HN 0.407 nan 8.360 nan 0.000 0.459 6 M N 0.700 120.160 119.600 -0.233 0.000 2.067 6 M HA -0.184 4.295 4.480 -0.002 0.000 0.260 6 M C 2.102 178.321 176.300 -0.136 0.000 1.069 6 M CA 1.533 56.619 55.300 -0.357 0.000 1.117 6 M CB -0.003 32.348 32.600 -0.415 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.196 120.977 121.223 -0.083 0.000 2.201 7 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 7 L C 2.566 179.421 176.870 -0.024 0.000 1.105 7 L CA 1.233 56.035 54.840 -0.064 0.000 0.775 7 L CB -0.528 41.421 42.059 -0.184 0.000 0.913 7 L HN 0.384 nan 8.230 nan 0.000 0.440 8 R N 0.513 121.038 120.500 0.042 0.000 2.189 8 R HA -0.076 4.263 4.340 -0.002 0.000 0.218 8 R C 1.992 178.281 176.300 -0.017 0.000 1.074 8 R CA 1.152 57.219 56.100 -0.055 0.000 0.991 8 R CB -0.311 29.996 30.300 0.012 0.000 0.883 8 R HN 0.257 nan 8.270 nan 0.000 0.457 9 I N 0.818 121.414 120.570 0.042 0.000 2.202 9 I HA -0.211 3.958 4.170 -0.002 0.000 0.242 9 I C 1.353 177.530 176.117 0.100 0.000 1.091 9 I CA 1.404 62.759 61.300 0.092 0.000 1.368 9 I CB -0.202 37.916 38.000 0.198 0.000 1.058 9 I HN 0.201 nan 8.210 nan 0.000 0.410 10 D N 0.205 120.684 120.400 0.132 0.000 2.183 10 D HA -0.111 4.528 4.640 -0.002 0.000 0.203 10 D C 2.083 178.440 176.300 0.094 0.000 0.969 10 D CA 0.999 55.081 54.000 0.137 0.000 0.842 10 D CB 0.023 40.938 40.800 0.193 0.000 0.957 10 D HN 0.313 nan 8.370 nan 0.000 0.484 11 E N -0.186 120.047 120.200 0.055 0.000 2.290 11 E HA 0.236 4.585 4.350 -0.002 0.000 0.197 11 E C 1.333 177.945 176.600 0.020 0.000 0.948 11 E CA 0.550 56.995 56.400 0.075 0.000 0.895 11 E CB 0.818 30.558 29.700 0.068 0.000 0.865 11 E HN 0.177 nan 8.360 nan 0.000 0.486 12 G N 1.471 110.249 108.800 -0.036 0.000 2.725 12 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.220 12 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.220 12 G C -1.067 173.773 174.900 -0.100 0.000 1.357 12 G CA -0.162 44.896 45.100 -0.071 0.000 0.866 12 G HN 0.159 nan 8.290 nan 0.000 0.548 13 L N 0.195 121.355 121.223 -0.104 0.000 2.439 13 L HA 0.859 5.198 4.340 -0.002 0.000 0.270 13 L C -0.178 176.637 176.870 -0.092 0.000 0.972 13 L CA -0.717 54.072 54.840 -0.085 0.000 0.836 13 L CB 1.624 43.641 42.059 -0.070 0.000 1.255 13 L HN 0.775 nan 8.230 nan 0.000 0.404 14 R N 5.884 126.348 120.500 -0.060 0.000 2.538 14 R HA 0.441 4.780 4.340 -0.002 0.000 0.292 14 R C -0.128 176.212 176.300 0.066 0.000 1.008 14 R CA -0.629 55.436 56.100 -0.059 0.000 0.896 14 R CB 1.907 32.045 30.300 -0.269 0.000 1.187 14 R HN 0.744 nan 8.270 nan 0.000 0.440 15 L N 1.119 122.369 121.223 0.046 0.000 2.592 15 L HA 0.165 4.504 4.340 -0.002 0.000 0.227 15 L C 0.426 177.343 176.870 0.078 0.000 1.127 15 L CA 0.514 55.389 54.840 0.059 0.000 0.884 15 L CB -0.072 42.005 42.059 0.030 0.000 1.065 15 L HN 0.281 nan 8.230 nan 0.000 0.457 16 K N 0.593 121.058 120.400 0.108 0.000 2.316 16 K HA 0.448 4.767 4.320 -0.002 0.000 0.251 16 K C -0.350 176.368 176.600 0.196 0.000 0.934 16 K CA -0.580 55.776 56.287 0.115 0.000 0.802 16 K CB 1.509 34.061 32.500 0.085 0.000 1.171 16 K HN -0.135 nan 8.250 nan 0.000 0.426 17 I N 5.434 126.085 120.570 0.136 0.000 2.826 17 I HA -0.051 4.118 4.170 -0.002 0.000 0.295 17 I C -0.069 176.198 176.117 0.251 0.000 1.213 17 I CA 0.596 61.977 61.300 0.135 0.000 1.436 17 I CB -0.190 37.815 38.000 0.007 0.000 1.348 17 I HN 0.637 nan 8.210 nan 0.000 0.570 18 Y N 4.521 124.919 120.300 0.164 0.000 2.669 18 Y HA 0.664 5.213 4.550 -0.002 0.000 0.335 18 Y C -1.120 174.903 175.900 0.205 0.000 1.116 18 Y CA -1.551 56.648 58.100 0.163 0.000 1.081 18 Y CB 1.001 39.519 38.460 0.096 0.000 1.297 18 Y HN 0.255 nan 8.280 nan 0.000 0.484 19 K N 1.549 122.062 120.400 0.188 0.000 2.159 19 K HA 0.228 4.547 4.320 -0.002 0.000 0.266 19 K C -1.186 175.466 176.600 0.087 0.000 0.975 19 K CA -0.795 55.488 56.287 -0.007 0.000 0.865 19 K CB 1.239 33.695 32.500 -0.073 0.000 1.087 19 K HN 0.695 nan 8.250 nan 0.000 0.446 20 D N 0.631 121.016 120.400 -0.025 0.000 2.351 20 D HA -0.105 4.534 4.640 -0.002 0.000 0.232 20 D C 0.945 177.262 176.300 0.028 0.000 1.275 20 D CA 0.937 54.959 54.000 0.037 0.000 0.882 20 D CB 0.574 41.354 40.800 -0.033 0.000 1.221 20 D HN 0.429 nan 8.370 nan 0.000 0.485 21 T N 0.331 114.914 114.554 0.049 0.000 2.929 21 T HA -0.136 4.213 4.350 -0.002 0.000 0.271 21 T C 1.295 175.951 174.700 -0.073 0.000 1.085 21 T CA 0.996 63.101 62.100 0.010 0.000 1.125 21 T CB -0.089 68.800 68.868 0.034 0.000 0.874 21 T HN 0.377 nan 8.240 nan 0.000 0.494 22 E N -0.157 119.955 120.200 -0.146 0.000 2.489 22 E HA 0.223 4.572 4.350 -0.002 0.000 0.193 22 E C 1.453 177.694 176.600 -0.598 0.000 1.057 22 E CA 0.109 56.293 56.400 -0.359 0.000 0.866 22 E CB 0.053 29.538 29.700 -0.359 0.000 0.916 22 E HN 0.517 nan 8.360 nan 0.000 0.500 23 G N 0.593 109.153 108.800 -0.401 0.000 2.157 23 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.248 23 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.248 23 G C -0.181 174.478 174.900 -0.401 0.000 0.979 23 G CA 0.011 44.889 45.100 -0.371 0.000 0.650 23 G HN 0.301 nan 8.290 nan 0.000 0.529 24 Y N -0.638 119.557 120.300 -0.175 0.000 2.320 24 Y HA 0.568 5.117 4.550 -0.002 0.000 0.324 24 Y C 1.018 176.780 175.900 -0.231 0.000 1.190 24 Y CA -1.343 56.626 58.100 -0.217 0.000 1.215 24 Y CB 0.759 39.148 38.460 -0.118 0.000 1.221 24 Y HN 0.154 nan 8.280 nan 0.000 0.486 25 Y N 1.689 122.040 120.300 0.086 0.000 2.569 25 Y HA 0.148 4.697 4.550 -0.002 0.000 0.332 25 Y C 0.360 176.171 175.900 -0.147 0.000 1.120 25 Y CA 0.226 58.294 58.100 -0.054 0.000 1.416 25 Y CB 0.404 38.853 38.460 -0.019 0.000 1.210 25 Y HN 0.539 nan 8.280 nan 0.000 0.528 26 T N 4.850 119.305 114.554 -0.165 0.000 2.864 26 T HA 0.647 4.996 4.350 -0.002 0.000 0.299 26 T C -1.242 173.253 174.700 -0.343 0.000 1.166 26 T CA -0.729 61.157 62.100 -0.356 0.000 1.007 26 T CB 2.166 70.614 68.868 -0.701 0.000 1.219 26 T HN 0.532 nan 8.240 nan 0.000 0.506 27 I N -0.297 120.257 120.570 -0.026 0.000 3.102 27 I HA 0.601 4.770 4.170 -0.002 0.000 0.310 27 I C 0.553 176.853 176.117 0.306 0.000 1.246 27 I CA 0.298 61.719 61.300 0.202 0.000 0.979 27 I CB 1.664 39.749 38.000 0.143 0.000 1.267 27 I HN 0.934 nan 8.210 nan 0.000 0.451 28 G N 4.410 113.379 108.800 0.282 0.000 2.531 28 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.274 28 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.274 28 G C -0.143 174.846 174.900 0.148 0.000 1.159 28 G CA 0.257 45.460 45.100 0.171 0.000 0.969 28 G HN 0.724 nan 8.290 nan 0.000 0.554 29 I N 2.795 123.404 120.570 0.064 0.000 2.234 29 I HA 0.471 4.640 4.170 -0.002 0.000 0.287 29 I C 1.446 177.674 176.117 0.185 0.000 1.131 29 I CA 0.919 62.168 61.300 -0.084 0.000 1.335 29 I CB 0.141 37.729 38.000 -0.687 0.000 1.511 29 I HN 1.822 nan 8.210 nan 0.000 0.588 30 G N 2.490 111.476 108.800 0.308 0.000 2.221 30 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.265 30 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.265 30 G C 0.173 175.225 174.900 0.254 0.000 1.041 30 G CA -0.022 45.300 45.100 0.369 0.000 0.807 30 G HN 0.731 nan 8.290 nan 0.000 0.502 31 H N -0.305 118.854 119.070 0.150 0.000 2.969 31 H HA 0.507 5.062 4.556 -0.002 0.000 0.269 31 H C 0.785 176.108 175.328 -0.008 0.000 1.223 31 H CA -0.802 55.279 56.048 0.055 0.000 1.400 31 H CB 0.229 30.044 29.762 0.088 0.000 1.500 31 H HN 0.391 nan 8.280 nan 0.000 0.486 32 L N 5.458 126.457 121.223 -0.374 0.000 2.513 32 L HA 0.010 4.349 4.340 -0.002 0.000 0.272 32 L C -0.087 176.616 176.870 -0.278 0.000 1.187 32 L CA 0.545 55.228 54.840 -0.261 0.000 0.895 32 L CB 0.246 42.160 42.059 -0.241 0.000 1.147 32 L HN 0.836 nan 8.230 nan 0.000 0.483 33 L N 3.137 124.309 121.223 -0.084 0.000 2.200 33 L HA 0.222 4.561 4.340 -0.002 0.000 0.200 33 L C 0.902 177.751 176.870 -0.034 0.000 1.072 33 L CA 0.809 55.645 54.840 -0.007 0.000 0.787 33 L CB -0.126 41.966 42.059 0.056 0.000 0.957 33 L HN 0.790 nan 8.230 nan 0.000 0.459 34 T N -1.760 112.779 114.554 -0.023 0.000 2.885 34 T HA 0.234 4.583 4.350 -0.002 0.000 0.322 34 T C -0.288 174.332 174.700 -0.133 0.000 1.387 34 T CA -0.659 61.409 62.100 -0.052 0.000 1.041 34 T CB 1.602 70.483 68.868 0.020 0.000 1.287 34 T HN -0.011 nan 8.240 nan 0.000 0.491 35 K N 1.257 121.497 120.400 -0.268 0.000 2.404 35 K HA 0.183 4.502 4.320 -0.002 0.000 0.194 35 K C 0.874 177.405 176.600 -0.114 0.000 1.023 35 K CA -0.114 55.857 56.287 -0.527 0.000 1.094 35 K CB 0.407 32.456 32.500 -0.752 0.000 0.841 35 K HN 0.466 nan 8.250 nan 0.000 0.523 36 S N 2.032 117.729 115.700 -0.005 0.000 2.564 36 S HA 0.114 4.583 4.470 -0.002 0.000 0.278 36 S C -1.744 172.956 174.600 0.167 0.000 1.333 36 S CA -1.347 56.898 58.200 0.074 0.000 1.048 36 S CB 0.794 64.031 63.200 0.062 0.000 0.900 36 S HN -0.052 nan 8.310 nan 0.000 0.505 37 P HA 0.089 nan 4.420 nan 0.000 0.237 37 P C -0.297 177.175 177.300 0.287 0.000 1.178 37 P CA 0.208 63.405 63.100 0.162 0.000 0.766 37 P CB -0.210 31.543 31.700 0.088 0.000 0.876 38 S N 0.527 116.367 115.700 0.235 0.000 2.499 38 S HA 0.226 4.695 4.470 -0.002 0.000 0.279 38 S C 1.055 175.699 174.600 0.072 0.000 1.219 38 S CA -0.774 57.525 58.200 0.165 0.000 1.062 38 S CB 1.161 64.401 63.200 0.066 0.000 0.978 38 S HN -0.073 nan 8.310 nan 0.000 0.489 39 L N 2.038 123.222 121.223 -0.065 0.000 2.265 39 L HA -0.135 4.204 4.340 -0.002 0.000 0.215 39 L C 1.365 178.081 176.870 -0.256 0.000 1.117 39 L CA 1.317 55.885 54.840 -0.453 0.000 0.782 39 L CB -0.492 41.437 42.059 -0.218 0.000 0.914 39 L HN 0.685 nan 8.230 nan 0.000 0.441 40 N N 0.215 118.852 118.700 -0.106 0.000 2.207 40 N HA -0.076 4.663 4.740 -0.002 0.000 0.182 40 N C 1.865 177.336 175.510 -0.065 0.000 1.020 40 N CA 1.291 54.297 53.050 -0.074 0.000 0.858 40 N CB -0.055 38.411 38.487 -0.034 0.000 0.991 40 N HN 0.333 nan 8.380 nan 0.000 0.427 41 A N 1.278 124.073 122.820 -0.040 0.000 1.908 41 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 41 A C 2.372 179.931 177.584 -0.042 0.000 1.181 41 A CA 2.047 54.072 52.037 -0.020 0.000 0.627 41 A CB -0.787 18.222 19.000 0.015 0.000 0.818 41 A HN 0.321 nan 8.150 nan 0.000 0.445 42 A N -0.552 122.208 122.820 -0.099 0.000 1.902 42 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 42 A C 2.090 179.607 177.584 -0.111 0.000 1.181 42 A CA 2.126 54.084 52.037 -0.132 0.000 0.623 42 A CB -0.418 18.359 19.000 -0.372 0.000 0.818 42 A HN 0.452 nan 8.150 nan 0.000 0.443 43 K N -0.225 120.095 120.400 -0.133 0.000 2.097 43 K HA -0.102 4.217 4.320 -0.002 0.000 0.206 43 K C 2.411 178.983 176.600 -0.047 0.000 1.049 43 K CA 1.402 57.637 56.287 -0.086 0.000 0.933 43 K CB -0.211 32.239 32.500 -0.083 0.000 0.717 43 K HN 0.487 nan 8.250 nan 0.000 0.442 44 S N 0.243 115.919 115.700 -0.040 0.000 2.371 44 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 44 S C 1.704 176.297 174.600 -0.012 0.000 1.029 44 S CA 0.918 59.104 58.200 -0.022 0.000 0.978 44 S CB -0.153 63.035 63.200 -0.020 0.000 0.833 44 S HN 0.202 nan 8.310 nan 0.000 0.466 45 E N 1.064 121.259 120.200 -0.009 0.000 2.077 45 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 45 E C 2.087 178.698 176.600 0.018 0.000 0.989 45 E CA 0.944 57.349 56.400 0.009 0.000 0.800 45 E CB -0.714 28.995 29.700 0.015 0.000 0.746 45 E HN 0.486 nan 8.360 nan 0.000 0.452 46 L N 2.016 123.244 121.223 0.009 0.000 1.990 46 L HA -0.213 4.126 4.340 -0.002 0.000 0.213 46 L C 1.565 178.435 176.870 -0.001 0.000 1.072 46 L CA 2.064 56.910 54.840 0.010 0.000 0.755 46 L CB -0.618 41.441 42.059 -0.002 0.000 0.889 46 L HN -0.064 nan 8.230 nan 0.000 0.432 47 D N -0.535 119.861 120.400 -0.006 0.000 2.144 47 D HA -0.216 4.423 4.640 -0.002 0.000 0.199 47 D C 2.156 178.453 176.300 -0.004 0.000 0.984 47 D CA 1.351 55.347 54.000 -0.007 0.000 0.834 47 D CB -0.127 40.667 40.800 -0.009 0.000 0.955 47 D HN 0.424 nan 8.370 nan 0.000 0.465 48 K N 0.580 120.979 120.400 -0.001 0.000 2.057 48 K HA -0.093 4.226 4.320 -0.002 0.000 0.207 48 K C 1.950 178.552 176.600 0.002 0.000 1.049 48 K CA 1.319 57.608 56.287 0.002 0.000 0.931 48 K CB -0.031 32.472 32.500 0.006 0.000 0.714 48 K HN 0.040 nan 8.250 nan 0.000 0.440 49 A N 0.802 123.624 122.820 0.003 0.000 1.969 49 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 49 A C 1.889 179.455 177.584 -0.030 0.000 1.169 49 A CA 1.097 53.127 52.037 -0.011 0.000 0.635 49 A CB -0.209 18.782 19.000 -0.015 0.000 0.810 49 A HN 0.297 nan 8.150 nan 0.000 0.445 50 I N -1.957 118.599 120.570 -0.023 0.000 3.081 50 I HA 0.163 4.332 4.170 -0.002 0.000 0.274 50 I C 1.723 177.833 176.117 -0.011 0.000 1.178 50 I CA 1.326 62.614 61.300 -0.021 0.000 1.460 50 I CB -1.211 36.779 38.000 -0.018 0.000 1.137 50 I HN 0.505 nan 8.210 nan 0.000 0.443 51 G N 2.931 111.726 108.800 -0.008 0.000 2.142 51 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.225 51 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.225 51 G C 0.335 175.232 174.900 -0.005 0.000 1.015 51 G CA 0.437 45.534 45.100 -0.005 0.000 0.716 51 G HN 0.589 nan 8.290 nan 0.000 0.508 52 R N -2.103 118.394 120.500 -0.005 0.000 2.766 52 R HA 0.562 4.901 4.340 -0.002 0.000 0.270 52 R C -1.153 175.144 176.300 -0.005 0.000 1.035 52 R CA -1.054 55.044 56.100 -0.004 0.000 0.911 52 R CB 0.296 30.593 30.300 -0.004 0.000 1.243 52 R HN -0.001 nan 8.270 nan 0.000 0.460 53 N N -0.122 118.576 118.700 -0.005 0.000 2.415 53 N HA 0.215 4.954 4.740 -0.002 0.000 0.246 53 N C -0.233 175.274 175.510 -0.005 0.000 1.078 53 N CA -0.294 52.752 53.050 -0.006 0.000 0.942 53 N CB 0.783 39.267 38.487 -0.005 0.000 1.140 53 N HN 0.519 nan 8.380 nan 0.000 0.501 54 C N 1.332 120.628 119.300 -0.006 0.000 2.558 54 C HA 0.248 4.707 4.460 -0.002 0.000 0.288 54 C C 1.124 176.111 174.990 -0.004 0.000 1.338 54 C CA -0.292 58.724 59.018 -0.004 0.000 1.760 54 C CB -1.247 26.492 27.740 -0.002 0.000 2.159 54 C HN 0.964 nan 8.230 nan 0.000 0.518 55 N N -0.168 118.526 118.700 -0.009 0.000 2.780 55 N HA -0.111 4.628 4.740 -0.002 0.000 0.248 55 N C 0.657 176.161 175.510 -0.011 0.000 1.102 55 N CA 1.405 54.449 53.050 -0.011 0.000 0.697 55 N CB -1.365 37.118 38.487 -0.006 0.000 1.028 55 N HN 0.977 nan 8.380 nan 0.000 0.554 56 G N -2.397 106.394 108.800 -0.015 0.000 2.162 56 G HA2 -0.160 3.800 3.960 -0.002 0.000 0.260 56 G HA3 -0.160 3.800 3.960 -0.002 0.000 0.260 56 G C 0.120 175.027 174.900 0.012 0.000 0.976 56 G CA 0.825 45.918 45.100 -0.012 0.000 0.655 56 G HN 1.426 nan 8.290 nan 0.000 0.533 57 V N 1.347 121.269 119.914 0.013 0.000 2.789 57 V HA 0.849 4.968 4.120 -0.002 0.000 0.311 57 V C -0.008 176.098 176.094 0.020 0.000 1.073 57 V CA -0.478 61.836 62.300 0.023 0.000 0.921 57 V CB 1.870 33.704 31.823 0.019 0.000 1.009 57 V HN 0.945 nan 8.190 nan 0.000 0.426 58 I N 2.761 123.348 120.570 0.027 0.000 3.108 58 I HA 0.833 5.002 4.170 -0.002 0.000 0.312 58 I C 0.146 176.275 176.117 0.021 0.000 1.095 58 I CA -0.544 60.769 61.300 0.021 0.000 1.000 58 I CB 2.349 40.362 38.000 0.022 0.000 1.229 58 I HN 0.713 nan 8.210 nan 0.000 0.454 59 T N -0.848 113.715 114.554 0.016 0.000 2.847 59 T HA 0.290 4.639 4.350 -0.002 0.000 0.279 59 T C 0.784 175.495 174.700 0.018 0.000 0.984 59 T CA -0.419 61.690 62.100 0.014 0.000 0.988 59 T CB 1.699 70.573 68.868 0.009 0.000 1.040 59 T HN 0.888 nan 8.240 nan 0.000 0.528 60 K N 0.137 120.546 120.400 0.015 0.000 2.032 60 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 60 K C 1.935 178.550 176.600 0.025 0.000 1.048 60 K CA 1.738 58.036 56.287 0.017 0.000 0.927 60 K CB -0.320 32.187 32.500 0.010 0.000 0.712 60 K HN 0.695 nan 8.250 nan 0.000 0.441 61 D N 0.565 120.977 120.400 0.019 0.000 2.126 61 D HA -0.201 4.438 4.640 -0.002 0.000 0.190 61 D C 1.671 177.987 176.300 0.026 0.000 1.001 61 D CA 1.560 55.572 54.000 0.019 0.000 0.841 61 D CB 0.105 40.911 40.800 0.010 0.000 0.949 61 D HN 0.373 nan 8.370 nan 0.000 0.446 62 E N 0.189 120.402 120.200 0.021 0.000 2.150 62 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 62 E C 2.085 178.703 176.600 0.031 0.000 0.985 62 E CA 0.685 57.096 56.400 0.018 0.000 0.814 62 E CB -0.001 29.704 29.700 0.008 0.000 0.752 62 E HN 0.207 nan 8.360 nan 0.000 0.466 63 A N 1.455 124.301 122.820 0.043 0.000 1.902 63 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 63 A C 1.898 179.556 177.584 0.124 0.000 1.181 63 A CA 1.432 53.509 52.037 0.066 0.000 0.623 63 A CB -0.342 18.688 19.000 0.050 0.000 0.818 63 A HN 0.148 nan 8.150 nan 0.000 0.443 64 E N -0.586 119.689 120.200 0.125 0.000 2.208 64 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 64 E C 2.033 178.750 176.600 0.195 0.000 0.988 64 E CA 1.012 57.536 56.400 0.206 0.000 0.828 64 E CB -0.080 29.698 29.700 0.129 0.000 0.763 64 E HN 0.647 nan 8.360 nan 0.000 0.478 65 K N 1.160 121.626 120.400 0.110 0.000 2.026 65 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 65 K C 2.101 178.763 176.600 0.103 0.000 1.048 65 K CA 0.904 57.238 56.287 0.080 0.000 0.929 65 K CB -0.024 32.498 32.500 0.036 0.000 0.713 65 K HN 0.092 nan 8.250 nan 0.000 0.439 66 L N 0.169 121.445 121.223 0.089 0.000 2.083 66 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 66 L C 2.413 179.444 176.870 0.268 0.000 1.083 66 L CA 1.283 56.157 54.840 0.057 0.000 0.752 66 L CB -0.430 41.556 42.059 -0.123 0.000 0.899 66 L HN 0.252 nan 8.230 nan 0.000 0.433 67 F N 1.027 121.077 119.950 0.167 0.000 2.134 67 F HA -0.253 4.273 4.527 -0.001 0.000 0.299 67 F C 2.211 178.208 175.800 0.329 0.000 1.097 67 F CA 1.660 59.828 58.000 0.280 0.000 1.264 67 F CB -0.068 39.086 39.000 0.256 0.000 1.001 67 F HN 0.148 nan 8.300 nan 0.000 0.479 68 N N -0.093 118.773 118.700 0.276 0.000 2.104 68 N HA -0.246 4.493 4.740 -0.002 0.000 0.190 68 N C 1.648 177.253 175.510 0.159 0.000 1.024 68 N CA 1.591 54.755 53.050 0.191 0.000 0.853 68 N CB -0.199 38.339 38.487 0.083 0.000 1.008 68 N HN 0.463 nan 8.380 nan 0.000 0.424 69 Q N 0.472 120.362 119.800 0.149 0.000 2.084 69 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 69 Q C 1.126 177.210 176.000 0.139 0.000 0.978 69 Q CA 1.190 57.064 55.803 0.119 0.000 0.844 69 Q CB 0.023 28.818 28.738 0.096 0.000 0.898 69 Q HN 0.403 nan 8.270 nan 0.000 0.426 70 D N 0.014 120.549 120.400 0.225 0.000 2.117 70 D HA -0.119 4.520 4.640 -0.002 0.000 0.197 70 D C 2.031 178.471 176.300 0.233 0.000 0.987 70 D CA 0.931 55.077 54.000 0.243 0.000 0.829 70 D CB -0.239 40.776 40.800 0.358 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.460 71 V N 1.103 121.124 119.914 0.178 0.000 2.295 71 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 71 V C 2.163 178.247 176.094 -0.016 0.000 1.049 71 V CA 1.963 64.244 62.300 -0.032 0.000 1.024 71 V CB -0.555 30.961 31.823 -0.513 0.000 0.648 71 V HN 0.092 nan 8.190 nan 0.000 0.447 72 D N 0.247 120.662 120.400 0.025 0.000 2.116 72 D HA -0.198 4.441 4.640 -0.002 0.000 0.193 72 D C 2.098 178.404 176.300 0.010 0.000 0.998 72 D CA 1.780 55.795 54.000 0.025 0.000 0.836 72 D CB -0.205 40.625 40.800 0.050 0.000 0.951 72 D HN 0.384 nan 8.370 nan 0.000 0.449 73 A N 0.210 123.045 122.820 0.026 0.000 1.930 73 A HA 0.068 4.387 4.320 -0.002 0.000 0.217 73 A C 2.330 179.907 177.584 -0.012 0.000 1.175 73 A CA 2.074 54.115 52.037 0.006 0.000 0.627 73 A CB -0.976 18.032 19.000 0.014 0.000 0.815 73 A HN 0.329 nan 8.150 nan 0.000 0.443 74 A N -0.395 122.430 122.820 0.010 0.000 1.858 74 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 74 A C 2.231 179.782 177.584 -0.054 0.000 1.190 74 A CA 1.865 53.904 52.037 0.003 0.000 0.617 74 A CB -1.066 17.987 19.000 0.088 0.000 0.827 74 A HN 0.402 nan 8.150 nan 0.000 0.443 75 V N -0.061 119.811 119.914 -0.071 0.000 2.287 75 V HA -0.303 3.816 4.120 -0.002 0.000 0.248 75 V C 2.658 178.647 176.094 -0.176 0.000 1.053 75 V CA 2.421 64.632 62.300 -0.149 0.000 1.027 75 V CB -0.833 30.927 31.823 -0.104 0.000 0.646 75 V HN 0.527 nan 8.190 nan 0.000 0.447 76 R N -0.107 120.334 120.500 -0.100 0.000 2.115 76 R HA -0.082 4.257 4.340 -0.002 0.000 0.230 76 R C 2.431 178.680 176.300 -0.085 0.000 1.111 76 R CA 1.316 57.367 56.100 -0.082 0.000 0.976 76 R CB -0.694 29.579 30.300 -0.044 0.000 0.870 76 R HN 0.614 nan 8.270 nan 0.000 0.445 77 G N 0.901 109.653 108.800 -0.080 0.000 2.402 77 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.216 77 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.216 77 G C 1.417 176.261 174.900 -0.093 0.000 1.162 77 G CA 0.399 45.455 45.100 -0.073 0.000 0.777 77 G HN 0.141 nan 8.290 nan 0.000 0.539 78 I N 0.603 121.091 120.570 -0.137 0.000 2.151 78 I HA -0.216 3.953 4.170 -0.002 0.000 0.243 78 I C 2.666 178.677 176.117 -0.177 0.000 1.080 78 I CA 1.012 62.206 61.300 -0.177 0.000 1.339 78 I CB -0.178 37.624 38.000 -0.330 0.000 1.039 78 I HN 0.128 nan 8.210 nan 0.000 0.409 79 L N -0.228 120.870 121.223 -0.207 0.000 2.201 79 L HA -0.150 4.189 4.340 -0.002 0.000 0.212 79 L C 2.404 179.227 176.870 -0.078 0.000 1.105 79 L CA 1.135 55.886 54.840 -0.149 0.000 0.775 79 L CB -0.506 41.468 42.059 -0.142 0.000 0.913 79 L HN 0.179 nan 8.230 nan 0.000 0.440 80 R N -0.625 119.834 120.500 -0.068 0.000 2.300 80 R HA 0.061 4.400 4.340 -0.002 0.000 0.199 80 R C 0.626 176.905 176.300 -0.034 0.000 0.920 80 R CA -0.125 55.950 56.100 -0.043 0.000 1.046 80 R CB 0.019 30.297 30.300 -0.038 0.000 0.984 80 R HN 0.222 nan 8.270 nan 0.000 0.493 81 N N 0.639 119.315 118.700 -0.040 0.000 2.419 81 N HA 0.096 4.835 4.740 -0.002 0.000 0.264 81 N C 0.361 175.862 175.510 -0.015 0.000 1.031 81 N CA 0.045 53.078 53.050 -0.027 0.000 0.951 81 N CB 1.737 40.204 38.487 -0.033 0.000 1.101 81 N HN 0.032 nan 8.380 nan 0.000 0.488 82 A N 4.239 127.055 122.820 -0.008 0.000 2.019 82 A HA -0.111 4.208 4.320 -0.002 0.000 0.219 82 A C 1.893 179.480 177.584 0.005 0.000 1.164 82 A CA 1.390 53.427 52.037 -0.000 0.000 0.644 82 A CB 0.031 19.031 19.000 0.000 0.000 0.805 82 A HN 0.690 nan 8.150 nan 0.000 0.449 83 K N -0.668 119.734 120.400 0.004 0.000 2.211 83 K HA 0.262 4.581 4.320 -0.002 0.000 0.201 83 K C 1.617 178.228 176.600 0.017 0.000 1.052 83 K CA 0.553 56.846 56.287 0.010 0.000 0.973 83 K CB -0.089 32.417 32.500 0.010 0.000 0.766 83 K HN 0.464 nan 8.250 nan 0.000 0.466 84 L N 0.248 121.479 121.223 0.012 0.000 2.202 84 L HA 0.033 4.372 4.340 -0.002 0.000 0.205 84 L C 2.330 179.235 176.870 0.059 0.000 1.083 84 L CA 0.681 55.536 54.840 0.026 0.000 0.790 84 L CB -0.284 41.775 42.059 -0.001 0.000 0.942 84 L HN 0.076 nan 8.230 nan 0.000 0.452 85 K N 0.684 121.104 120.400 0.032 0.000 2.059 85 K HA -0.196 4.123 4.320 -0.002 0.000 0.212 85 K C -0.509 176.155 176.600 0.107 0.000 1.050 85 K CA 1.909 58.228 56.287 0.053 0.000 0.927 85 K CB -0.825 31.686 32.500 0.019 0.000 0.714 85 K HN 0.183 nan 8.250 nan 0.000 0.447 86 P HA -0.114 nan 4.420 nan 0.000 0.217 86 P C 1.524 178.873 177.300 0.082 0.000 1.150 86 P CA 1.079 64.219 63.100 0.067 0.000 0.832 86 P CB -0.048 31.675 31.700 0.039 0.000 0.787 87 V N -1.150 118.818 119.914 0.091 0.000 2.307 87 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 87 V C 2.515 178.693 176.094 0.141 0.000 1.045 87 V CA 1.611 63.968 62.300 0.096 0.000 1.024 87 V CB -1.644 30.225 31.823 0.077 0.000 0.651 87 V HN -0.028 nan 8.190 nan 0.000 0.449 88 Y N 1.613 121.941 120.300 0.046 0.000 2.081 88 Y HA -0.313 4.236 4.550 -0.003 0.000 0.280 88 Y C 2.472 178.400 175.900 0.047 0.000 1.163 88 Y CA 2.279 60.409 58.100 0.050 0.000 1.135 88 Y CB -0.303 38.176 38.460 0.032 0.000 0.970 88 Y HN 0.285 nan 8.280 nan 0.000 0.498 89 D N -0.831 119.696 120.400 0.212 0.000 2.182 89 D HA -0.170 4.469 4.640 -0.002 0.000 0.201 89 D C 2.371 178.693 176.300 0.036 0.000 0.986 89 D CA 1.580 55.647 54.000 0.112 0.000 0.847 89 D CB -0.460 40.411 40.800 0.118 0.000 0.942 89 D HN 0.489 nan 8.370 nan 0.000 0.467 90 S N -0.625 115.102 115.700 0.045 0.000 2.489 90 S HA 0.002 4.471 4.470 -0.002 0.000 0.228 90 S C 1.027 175.656 174.600 0.049 0.000 0.995 90 S CA -0.057 58.169 58.200 0.043 0.000 0.934 90 S CB -0.134 63.095 63.200 0.049 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 2.388 123.614 121.223 0.006 0.000 2.421 91 L HA 0.433 4.772 4.340 -0.002 0.000 0.263 91 L C 0.263 177.090 176.870 -0.073 0.000 1.122 91 L CA -0.941 53.905 54.840 0.009 0.000 0.804 91 L CB 0.642 42.688 42.059 -0.022 0.000 1.150 91 L HN 0.335 nan 8.230 nan 0.000 0.457 92 D N 0.337 120.701 120.400 -0.061 0.000 2.398 92 D HA 0.264 4.904 4.640 -0.002 0.000 0.247 92 D C 0.852 177.058 176.300 -0.157 0.000 1.227 92 D CA -0.093 53.849 54.000 -0.098 0.000 0.980 92 D CB 0.972 41.714 40.800 -0.096 0.000 1.106 92 D HN 0.538 nan 8.370 nan 0.000 0.493 93 A N 0.295 123.038 122.820 -0.127 0.000 1.933 93 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 93 A C 2.124 179.614 177.584 -0.158 0.000 1.175 93 A CA 1.300 53.268 52.037 -0.115 0.000 0.628 93 A CB -0.945 18.035 19.000 -0.035 0.000 0.814 93 A HN 0.432 nan 8.150 nan 0.000 0.444 94 V N -0.109 119.653 119.914 -0.253 0.000 2.270 94 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 94 V C 2.587 178.371 176.094 -0.516 0.000 1.043 94 V CA 2.132 64.129 62.300 -0.506 0.000 1.014 94 V CB -0.780 30.590 31.823 -0.756 0.000 0.645 94 V HN 0.522 nan 8.190 nan 0.000 0.447 95 R N -0.329 119.933 120.500 -0.396 0.000 2.120 95 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 95 R C 2.502 178.677 176.300 -0.210 0.000 1.123 95 R CA 1.196 57.109 56.100 -0.311 0.000 0.975 95 R CB -0.335 29.867 30.300 -0.163 0.000 0.866 95 R HN 0.451 nan 8.270 nan 0.000 0.446 96 R N -0.097 120.271 120.500 -0.219 0.000 2.105 96 R HA -0.147 4.192 4.340 -0.002 0.000 0.239 96 R C 2.343 178.596 176.300 -0.079 0.000 1.135 96 R CA 1.607 57.569 56.100 -0.229 0.000 0.967 96 R CB -0.385 29.651 30.300 -0.441 0.000 0.861 96 R HN 0.271 nan 8.270 nan 0.000 0.442 97 C N -0.343 118.875 119.300 -0.137 0.000 2.425 97 C HA -0.058 4.401 4.460 -0.002 0.000 0.277 97 C C 2.849 177.742 174.990 -0.161 0.000 1.280 97 C CA 0.692 59.660 59.018 -0.084 0.000 1.744 97 C CB -0.908 26.848 27.740 0.027 0.000 1.989 97 C HN 0.598 nan 8.230 nan 0.000 0.491 98 A N -0.090 122.507 122.820 -0.372 0.000 1.930 98 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 98 A C 2.025 179.426 177.584 -0.306 0.000 1.175 98 A CA 1.479 53.176 52.037 -0.566 0.000 0.627 98 A CB -0.505 17.651 19.000 -1.408 0.000 0.815 98 A HN 0.513 nan 8.150 nan 0.000 0.443 99 L N -0.213 120.985 121.223 -0.041 0.000 2.072 99 L HA 0.007 4.346 4.340 -0.002 0.000 0.205 99 L C 2.184 179.117 176.870 0.105 0.000 1.079 99 L CA 1.420 56.387 54.840 0.211 0.000 0.752 99 L CB -0.327 41.930 42.059 0.330 0.000 0.906 99 L HN 0.414 nan 8.230 nan 0.000 0.436 100 I N -0.240 120.388 120.570 0.095 0.000 2.208 100 I HA -0.353 3.816 4.170 -0.002 0.000 0.245 100 I C 2.251 178.404 176.117 0.060 0.000 1.097 100 I CA 1.835 63.178 61.300 0.071 0.000 1.363 100 I CB -0.514 37.516 38.000 0.051 0.000 1.051 100 I HN 0.454 nan 8.210 nan 0.000 0.413 101 N N 0.836 119.549 118.700 0.023 0.000 2.069 101 N HA -0.212 4.527 4.740 -0.002 0.000 0.191 101 N C 2.051 177.628 175.510 0.112 0.000 1.031 101 N CA 1.479 54.562 53.050 0.055 0.000 0.852 101 N CB -0.030 38.479 38.487 0.038 0.000 1.018 101 N HN 0.166 nan 8.380 nan 0.000 0.423 102 M N -0.282 119.333 119.600 0.024 0.000 2.108 102 M HA -0.172 4.307 4.480 -0.002 0.000 0.261 102 M C 2.058 178.303 176.300 -0.093 0.000 1.066 102 M CA 1.167 56.391 55.300 -0.126 0.000 1.107 102 M CB -0.255 32.139 32.600 -0.344 0.000 1.356 102 M HN 0.086 nan 8.290 nan 0.000 0.406 103 V N -0.102 119.794 119.914 -0.029 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 103 V C 2.133 178.256 176.094 0.049 0.000 1.051 103 V CA 1.929 64.219 62.300 -0.017 0.000 1.036 103 V CB -0.788 31.030 31.823 -0.010 0.000 0.654 103 V HN 0.370 nan 8.190 nan 0.000 0.451 104 F N 0.603 120.539 119.950 -0.024 0.000 2.126 104 F HA -0.262 4.264 4.527 -0.002 0.000 0.299 104 F C 2.590 178.410 175.800 0.033 0.000 1.096 104 F CA 2.442 60.452 58.000 0.015 0.000 1.255 104 F CB -0.153 38.875 39.000 0.047 0.000 0.997 104 F HN 0.138 nan 8.300 nan 0.000 0.479 105 Q N -0.141 119.823 119.800 0.273 0.000 2.137 105 Q HA -0.146 4.193 4.340 -0.002 0.000 0.198 105 Q C 1.993 178.038 176.000 0.076 0.000 0.960 105 Q CA 1.705 57.634 55.803 0.210 0.000 0.847 105 Q CB -0.034 28.865 28.738 0.268 0.000 0.915 105 Q HN 0.641 nan 8.270 nan 0.000 0.448 106 M N -2.535 117.068 119.600 0.005 0.000 2.292 106 M HA 0.370 4.849 4.480 -0.002 0.000 0.286 106 M C 0.368 176.638 176.300 -0.049 0.000 1.002 106 M CA 0.698 55.982 55.300 -0.026 0.000 1.029 106 M CB 1.464 34.025 32.600 -0.067 0.000 1.537 106 M HN 0.083 nan 8.290 nan 0.000 0.543 107 G N 1.804 110.563 108.800 -0.068 0.000 2.733 107 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.686 107 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.686 107 G C -0.164 174.695 174.900 -0.069 0.000 1.373 107 G CA -0.017 45.041 45.100 -0.071 0.000 0.838 107 G HN 0.495 nan 8.290 nan 0.000 0.588 108 E N -0.231 119.933 120.200 -0.060 0.000 2.049 108 E HA -0.190 4.159 4.350 -0.002 0.000 0.198 108 E C 2.768 179.342 176.600 -0.043 0.000 1.007 108 E CA 2.143 58.511 56.400 -0.054 0.000 0.809 108 E CB -0.169 29.505 29.700 -0.045 0.000 0.749 108 E HN 0.649 nan 8.360 nan 0.000 0.450 109 T N -0.130 114.406 114.554 -0.030 0.000 2.607 109 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 109 T C 1.802 176.508 174.700 0.010 0.000 1.049 109 T CA 1.441 63.536 62.100 -0.009 0.000 1.162 109 T CB -0.776 68.088 68.868 -0.007 0.000 0.863 109 T HN 0.401 nan 8.240 nan 0.000 0.424 110 G N 0.913 109.715 108.800 0.004 0.000 2.446 110 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 110 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 110 G C 1.717 176.628 174.900 0.017 0.000 1.168 110 G CA 1.120 46.245 45.100 0.042 0.000 0.771 110 G HN 0.456 nan 8.290 nan 0.000 0.551 111 V N 1.500 121.326 119.914 -0.147 0.000 2.427 111 V HA -0.056 4.063 4.120 -0.002 0.000 0.248 111 V C 3.280 179.321 176.094 -0.088 0.000 1.051 111 V CA 1.736 63.843 62.300 -0.322 0.000 1.048 111 V CB -0.798 30.828 31.823 -0.329 0.000 0.666 111 V HN 0.469 nan 8.190 nan 0.000 0.456 112 A N 0.717 123.526 122.820 -0.018 0.000 2.131 112 A HA -0.079 4.240 4.320 -0.002 0.000 0.220 112 A C 2.278 179.913 177.584 0.086 0.000 1.158 112 A CA 1.627 53.679 52.037 0.025 0.000 0.665 112 A CB -0.906 18.100 19.000 0.010 0.000 0.795 112 A HN 0.555 nan 8.150 nan 0.000 0.460 113 G N -1.747 107.146 108.800 0.154 0.000 2.534 113 G HA2 0.021 3.980 3.960 -0.002 0.000 0.217 113 G HA3 0.021 3.980 3.960 -0.002 0.000 0.217 113 G C 0.626 175.684 174.900 0.264 0.000 1.128 113 G CA 0.012 45.226 45.100 0.190 0.000 0.784 113 G HN 0.499 nan 8.290 nan 0.000 0.542 114 F N 2.086 122.017 119.950 -0.032 0.000 2.733 114 F HA 0.149 4.674 4.527 -0.003 0.000 0.344 114 F C 2.026 177.805 175.800 -0.034 0.000 1.179 114 F CA -0.672 57.309 58.000 -0.032 0.000 1.316 114 F CB -0.058 38.909 39.000 -0.055 0.000 1.577 114 F HN -0.042 nan 8.300 nan 0.000 0.591 115 T N -0.042 114.576 114.554 0.107 0.000 2.592 115 T HA -0.292 4.057 4.350 -0.002 0.000 0.267 115 T C 1.988 176.706 174.700 0.029 0.000 1.060 115 T CA 1.895 64.025 62.100 0.050 0.000 1.167 115 T CB -0.137 68.743 68.868 0.019 0.000 0.863 115 T HN 0.438 nan 8.240 nan 0.000 0.431 116 N N 0.908 119.615 118.700 0.012 0.000 2.120 116 N HA -0.041 4.698 4.740 -0.002 0.000 0.188 116 N C 2.217 177.726 175.510 -0.002 0.000 1.024 116 N CA 1.254 54.300 53.050 -0.006 0.000 0.852 116 N CB -0.496 37.977 38.487 -0.023 0.000 1.003 116 N HN 0.323 nan 8.380 nan 0.000 0.424 117 S N 1.588 117.306 115.700 0.030 0.000 2.383 117 S HA 0.044 4.513 4.470 -0.002 0.000 0.227 117 S C 2.216 176.801 174.600 -0.026 0.000 1.026 117 S CA 0.502 58.715 58.200 0.022 0.000 0.981 117 S CB -0.265 62.996 63.200 0.101 0.000 0.818 117 S HN 0.231 nan 8.310 nan 0.000 0.472 118 L N 1.004 122.228 121.223 0.001 0.000 2.042 118 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 118 L C 2.950 179.799 176.870 -0.035 0.000 1.076 118 L CA 1.232 56.057 54.840 -0.025 0.000 0.749 118 L CB -0.465 41.600 42.059 0.009 0.000 0.893 118 L HN 0.244 nan 8.230 nan 0.000 0.432 119 R N 0.076 120.559 120.500 -0.029 0.000 2.070 119 R HA -0.163 4.176 4.340 -0.002 0.000 0.233 119 R C 2.281 178.537 176.300 -0.074 0.000 1.137 119 R CA 1.767 57.842 56.100 -0.042 0.000 0.945 119 R CB -0.342 29.938 30.300 -0.033 0.000 0.845 119 R HN 0.343 nan 8.270 nan 0.000 0.430 120 M N 0.363 119.916 119.600 -0.078 0.000 2.108 120 M HA -0.197 4.282 4.480 -0.002 0.000 0.261 120 M C 2.335 178.530 176.300 -0.175 0.000 1.066 120 M CA 1.575 56.805 55.300 -0.117 0.000 1.107 120 M CB -0.246 32.303 32.600 -0.086 0.000 1.356 120 M HN 0.123 nan 8.290 nan 0.000 0.406 121 L N -0.613 120.535 121.223 -0.125 0.000 2.046 121 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 121 L C 2.638 179.438 176.870 -0.116 0.000 1.077 121 L CA 1.321 56.112 54.840 -0.081 0.000 0.747 121 L CB -0.714 41.309 42.059 -0.059 0.000 0.896 121 L HN 0.397 nan 8.230 nan 0.000 0.432 122 Q N -0.177 119.573 119.800 -0.083 0.000 2.181 122 Q HA -0.269 4.071 4.340 -0.002 0.000 0.205 122 Q C 2.055 177.973 176.000 -0.137 0.000 0.980 122 Q CA 1.588 57.350 55.803 -0.067 0.000 0.862 122 Q CB 0.008 28.721 28.738 -0.040 0.000 0.905 122 Q HN 0.581 nan 8.270 nan 0.000 0.429 123 Q N -0.257 119.424 119.800 -0.199 0.000 2.451 123 Q HA -0.008 4.331 4.340 -0.002 0.000 0.206 123 Q C -0.323 175.443 176.000 -0.389 0.000 0.947 123 Q CA 0.182 55.847 55.803 -0.229 0.000 0.937 123 Q CB 0.418 29.044 28.738 -0.188 0.000 1.025 123 Q HN 0.159 nan 8.270 nan 0.000 0.511 124 K N 0.154 120.146 120.400 -0.680 0.000 3.192 124 K HA -0.195 4.124 4.320 -0.002 0.000 0.278 124 K C -0.835 174.929 176.600 -1.393 0.000 1.164 124 K CA 0.493 55.913 56.287 -1.445 0.000 0.816 124 K CB -1.345 30.637 32.500 -0.862 0.000 1.256 124 K HN 0.245 nan 8.250 nan 0.000 0.497 125 R N 0.348 120.350 120.500 -0.829 0.000 3.171 125 R HA 0.106 4.445 4.340 -0.002 0.000 0.241 125 R C 0.714 176.853 176.300 -0.269 0.000 1.421 125 R CA -0.363 55.458 56.100 -0.465 0.000 1.444 125 R CB -0.178 29.971 30.300 -0.251 0.000 1.247 125 R HN 0.279 nan 8.270 nan 0.000 0.636 126 W N 0.905 122.203 121.300 -0.003 0.000 2.335 126 W HA -0.189 4.471 4.660 -0.000 0.000 0.311 126 W C 1.111 177.642 176.519 0.019 0.000 1.213 126 W CA 0.714 58.067 57.345 0.012 0.000 1.274 126 W CB -0.090 29.388 29.460 0.030 0.000 1.148 126 W HN 0.412 nan 8.180 nan 0.000 0.498 127 D N 0.087 120.618 120.400 0.219 0.000 2.117 127 D HA -0.153 4.486 4.640 -0.002 0.000 0.198 127 D C 1.783 178.131 176.300 0.080 0.000 0.982 127 D CA 1.613 55.693 54.000 0.133 0.000 0.828 127 D CB -0.241 40.616 40.800 0.095 0.000 0.967 127 D HN 0.140 nan 8.370 nan 0.000 0.464 128 E N 0.551 120.775 120.200 0.039 0.000 2.051 128 E HA -0.098 4.252 4.350 -0.002 0.000 0.192 128 E C 2.036 178.648 176.600 0.020 0.000 0.991 128 E CA 1.188 57.593 56.400 0.010 0.000 0.799 128 E CB -0.273 29.411 29.700 -0.027 0.000 0.748 128 E HN 0.251 nan 8.360 nan 0.000 0.449 129 A N 1.064 123.903 122.820 0.031 0.000 1.933 129 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 129 A C 2.364 179.994 177.584 0.075 0.000 1.175 129 A CA 1.802 53.858 52.037 0.032 0.000 0.628 129 A CB -0.837 18.174 19.000 0.019 0.000 0.814 129 A HN 0.287 nan 8.150 nan 0.000 0.444 130 A N -0.644 122.247 122.820 0.119 0.000 1.902 130 A HA 0.008 4.327 4.320 -0.002 0.000 0.217 130 A C 2.235 179.865 177.584 0.077 0.000 1.181 130 A CA 1.727 53.851 52.037 0.144 0.000 0.623 130 A CB -0.906 18.189 19.000 0.158 0.000 0.818 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 V N 1.086 121.023 119.914 0.039 0.000 2.295 131 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 131 V C 2.509 178.588 176.094 -0.025 0.000 1.049 131 V CA 2.185 64.479 62.300 -0.011 0.000 1.024 131 V CB -0.878 30.940 31.823 -0.007 0.000 0.648 131 V HN 0.743 nan 8.190 nan 0.000 0.447 132 N N 0.063 118.765 118.700 0.005 0.000 2.120 132 N HA -0.138 4.601 4.740 -0.002 0.000 0.188 132 N C 1.897 177.433 175.510 0.044 0.000 1.024 132 N CA 1.393 54.445 53.050 0.004 0.000 0.852 132 N CB -0.076 38.414 38.487 0.005 0.000 1.003 132 N HN 0.421 nan 8.380 nan 0.000 0.424 133 L N 0.798 122.100 121.223 0.131 0.000 2.131 133 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 133 L C 2.445 179.487 176.870 0.286 0.000 1.092 133 L CA 1.107 56.143 54.840 0.325 0.000 0.759 133 L CB -0.317 42.017 42.059 0.459 0.000 0.903 133 L HN 0.180 nan 8.230 nan 0.000 0.435 134 A N -0.924 121.891 122.820 -0.008 0.000 2.119 134 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 134 A C 1.440 178.828 177.584 -0.326 0.000 1.153 134 A CA 0.732 52.500 52.037 -0.448 0.000 0.692 134 A CB -0.175 18.322 19.000 -0.838 0.000 0.799 134 A HN 0.087 nan 8.150 nan 0.000 0.458 135 K N 1.610 121.940 120.400 -0.117 0.000 2.751 135 K HA 0.244 4.563 4.320 -0.002 0.000 0.252 135 K C -0.597 175.993 176.600 -0.017 0.000 1.277 135 K CA 0.325 56.571 56.287 -0.067 0.000 1.226 135 K CB -0.150 32.311 32.500 -0.066 0.000 1.658 135 K HN 0.489 nan 8.250 nan 0.000 0.303 136 S N -1.856 113.890 115.700 0.076 0.000 2.570 136 S HA 0.352 4.821 4.470 -0.002 0.000 0.270 136 S C 0.598 175.325 174.600 0.211 0.000 1.149 136 S CA -1.166 57.106 58.200 0.120 0.000 0.837 136 S CB 1.634 64.992 63.200 0.263 0.000 1.124 136 S HN 0.345 nan 8.310 nan 0.000 0.465 137 R N -0.181 120.432 120.500 0.188 0.000 2.103 137 R HA -0.155 4.184 4.340 -0.002 0.000 0.242 137 R C 1.900 178.372 176.300 0.286 0.000 1.142 137 R CA 2.279 58.498 56.100 0.198 0.000 0.960 137 R CB -0.504 29.896 30.300 0.168 0.000 0.858 137 R HN 0.809 nan 8.270 nan 0.000 0.439 138 W N 0.549 121.973 121.300 0.207 0.000 2.302 138 W HA -0.323 4.337 4.660 -0.000 0.000 0.320 138 W C 1.917 178.574 176.519 0.229 0.000 1.241 138 W CA 2.054 59.543 57.345 0.240 0.000 1.264 138 W CB -0.953 28.723 29.460 0.361 0.000 1.154 138 W HN 0.227 nan 8.180 nan 0.000 0.483 139 Y N 1.460 121.736 120.300 -0.041 0.000 2.200 139 Y HA -0.178 4.371 4.550 -0.001 0.000 0.290 139 Y C 2.147 177.952 175.900 -0.158 0.000 1.137 139 Y CA 2.626 60.546 58.100 -0.299 0.000 1.163 139 Y CB -0.873 37.514 38.460 -0.122 0.000 0.988 139 Y HN 0.005 nan 8.280 nan 0.000 0.518 140 N N -0.518 118.266 118.700 0.140 0.000 2.244 140 N HA -0.169 4.570 4.740 -0.002 0.000 0.183 140 N C 1.625 177.107 175.510 -0.045 0.000 1.016 140 N CA 1.245 54.325 53.050 0.049 0.000 0.866 140 N CB -0.121 38.432 38.487 0.111 0.000 0.980 140 N HN 0.260 nan 8.380 nan 0.000 0.430 141 Q N -0.447 119.341 119.800 -0.019 0.000 2.163 141 Q HA 0.095 4.434 4.340 -0.002 0.000 0.198 141 Q C 0.312 176.266 176.000 -0.077 0.000 0.954 141 Q CA 1.017 56.808 55.803 -0.020 0.000 0.851 141 Q CB 0.108 28.876 28.738 0.050 0.000 0.928 141 Q HN 0.444 nan 8.270 nan 0.000 0.459 142 T N -2.532 111.930 114.554 -0.153 0.000 3.504 142 T HA 0.300 4.649 4.350 -0.002 0.000 0.286 142 T C -2.250 172.227 174.700 -0.372 0.000 1.530 142 T CA -1.474 60.512 62.100 -0.190 0.000 1.652 142 T CB 1.193 70.007 68.868 -0.091 0.000 0.895 142 T HN -0.044 nan 8.240 nan 0.000 0.674 143 P HA -0.146 nan 4.420 nan 0.000 0.215 143 P C 1.139 178.147 177.300 -0.487 0.000 1.153 143 P CA 1.230 63.913 63.100 -0.694 0.000 0.853 143 P CB 0.114 31.426 31.700 -0.647 0.000 0.788 144 N N -0.430 118.095 118.700 -0.292 0.000 2.120 144 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 144 N C 2.173 177.577 175.510 -0.177 0.000 1.024 144 N CA 0.698 53.627 53.050 -0.203 0.000 0.852 144 N CB -0.350 38.053 38.487 -0.141 0.000 1.003 144 N HN 0.095 nan 8.380 nan 0.000 0.424 145 R N 1.215 121.626 120.500 -0.149 0.000 2.073 145 R HA -0.068 4.271 4.340 -0.002 0.000 0.234 145 R C 2.196 178.438 176.300 -0.096 0.000 1.134 145 R CA 1.441 57.502 56.100 -0.065 0.000 0.952 145 R CB -0.272 30.046 30.300 0.030 0.000 0.850 145 R HN 0.160 nan 8.270 nan 0.000 0.433 146 A N 2.382 124.975 122.820 -0.377 0.000 1.908 146 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 146 A C 2.091 179.553 177.584 -0.203 0.000 1.181 146 A CA 1.984 53.594 52.037 -0.712 0.000 0.627 146 A CB -0.684 17.506 19.000 -1.350 0.000 0.818 146 A HN 0.595 nan 8.150 nan 0.000 0.445 147 K N -0.472 119.834 120.400 -0.156 0.000 2.147 147 K HA -0.137 4.182 4.320 -0.002 0.000 0.205 147 K C 2.004 178.607 176.600 0.005 0.000 1.049 147 K CA 1.345 57.632 56.287 0.000 0.000 0.936 147 K CB -0.307 32.198 32.500 0.009 0.000 0.722 147 K HN 0.435 nan 8.250 nan 0.000 0.446 148 R N 0.772 121.238 120.500 -0.056 0.000 2.075 148 R HA -0.054 4.285 4.340 -0.002 0.000 0.232 148 R C 2.430 178.788 176.300 0.097 0.000 1.126 148 R CA 1.474 57.509 56.100 -0.108 0.000 0.963 148 R CB -0.392 29.674 30.300 -0.391 0.000 0.858 148 R HN 0.047 nan 8.270 nan 0.000 0.435 149 V N 1.378 121.412 119.914 0.201 0.000 2.358 149 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 149 V C 2.269 178.497 176.094 0.223 0.000 1.047 149 V CA 1.642 64.090 62.300 0.247 0.000 1.035 149 V CB -0.379 31.710 31.823 0.443 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N 0.031 120.807 120.570 0.344 0.000 2.208 150 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 150 I C 2.566 178.826 176.117 0.240 0.000 1.097 150 I CA 1.910 63.442 61.300 0.387 0.000 1.363 150 I CB -0.649 37.559 38.000 0.347 0.000 1.051 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N 0.021 114.657 114.554 0.136 0.000 2.788 151 T HA -0.170 4.179 4.350 -0.002 0.000 0.268 151 T C 1.876 176.590 174.700 0.023 0.000 1.044 151 T CA 2.012 64.156 62.100 0.073 0.000 1.139 151 T CB -0.317 68.574 68.868 0.037 0.000 0.867 151 T HN 0.396 nan 8.240 nan 0.000 0.454 152 T N 1.287 115.837 114.554 -0.007 0.000 2.788 152 T HA -0.006 4.343 4.350 -0.002 0.000 0.268 152 T C 1.584 176.145 174.700 -0.232 0.000 1.044 152 T CA 1.044 63.043 62.100 -0.169 0.000 1.139 152 T CB -0.483 68.253 68.868 -0.220 0.000 0.867 152 T HN 0.406 nan 8.240 nan 0.000 0.454 153 F N 0.785 120.681 119.950 -0.091 0.000 2.206 153 F HA 0.066 4.592 4.527 -0.001 0.000 0.298 153 F C 2.819 178.498 175.800 -0.201 0.000 1.090 153 F CA 0.512 58.432 58.000 -0.133 0.000 1.323 153 F CB -0.042 38.991 39.000 0.055 0.000 1.028 153 F HN -0.063 nan 8.300 nan 0.000 0.492 154 R N 0.150 120.730 120.500 0.134 0.000 2.073 154 R HA -0.172 4.167 4.340 -0.002 0.000 0.234 154 R C 2.199 178.433 176.300 -0.110 0.000 1.134 154 R CA 2.161 58.309 56.100 0.080 0.000 0.952 154 R CB -0.447 29.922 30.300 0.115 0.000 0.850 154 R HN 0.362 nan 8.270 nan 0.000 0.433 155 T N -4.881 109.578 114.554 -0.158 0.000 3.034 155 T HA 0.182 4.531 4.350 -0.002 0.000 0.248 155 T C 1.341 175.862 174.700 -0.298 0.000 1.040 155 T CA 0.666 62.656 62.100 -0.183 0.000 1.107 155 T CB 0.615 69.424 68.868 -0.099 0.000 0.932 155 T HN 0.390 nan 8.240 nan 0.000 0.474 156 G N 1.532 110.103 108.800 -0.382 0.000 2.148 156 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.254 156 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.254 156 G C -0.181 174.496 174.900 -0.373 0.000 0.981 156 G CA 0.444 45.286 45.100 -0.431 0.000 0.670 156 G HN 0.699 nan 8.290 nan 0.000 0.528 157 E N -2.071 117.941 120.200 -0.314 0.000 2.404 157 E HA 0.516 4.865 4.350 -0.002 0.000 0.264 157 E C -0.238 176.231 176.600 -0.218 0.000 0.946 157 E CA -1.139 55.110 56.400 -0.252 0.000 0.806 157 E CB 0.639 30.293 29.700 -0.077 0.000 1.334 157 E HN 0.227 nan 8.360 nan 0.000 0.429 158 W N 0.774 122.078 121.300 0.006 0.000 3.325 158 W HA 0.097 4.757 4.660 -0.001 0.000 0.370 158 W C 0.767 177.344 176.519 0.098 0.000 1.169 158 W CA -0.258 57.123 57.345 0.061 0.000 1.874 158 W CB 0.524 30.003 29.460 0.032 0.000 1.076 158 W HN 0.436 nan 8.180 nan 0.000 0.684 159 D N 0.773 121.314 120.400 0.235 0.000 2.182 159 D HA -0.214 4.425 4.640 -0.002 0.000 0.201 159 D C 2.193 178.559 176.300 0.111 0.000 0.986 159 D CA 1.586 55.674 54.000 0.146 0.000 0.847 159 D CB -0.591 40.253 40.800 0.074 0.000 0.942 159 D HN 0.232 nan 8.370 nan 0.000 0.467 160 A N -0.110 122.768 122.820 0.096 0.000 2.070 160 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 160 A C 1.431 178.877 177.584 -0.229 0.000 1.159 160 A CA 0.929 52.919 52.037 -0.078 0.000 0.656 160 A CB -0.642 18.277 19.000 -0.134 0.000 0.800 160 A HN 0.279 nan 8.150 nan 0.000 0.453 161 Y N -1.749 118.621 120.300 0.117 0.000 2.458 161 Y HA 0.184 4.733 4.550 -0.002 0.000 0.256 161 Y C 2.023 177.947 175.900 0.041 0.000 1.159 161 Y CA 0.366 58.520 58.100 0.089 0.000 1.261 161 Y CB 0.459 38.998 38.460 0.132 0.000 1.119 161 Y HN 0.047 nan 8.280 nan 0.000 0.524 162 K N 0.586 121.068 120.400 0.136 0.000 2.116 162 K HA -0.031 4.288 4.320 -0.002 0.000 0.203 162 K C 1.530 178.152 176.600 0.037 0.000 1.052 162 K CA 0.853 57.187 56.287 0.079 0.000 0.952 162 K CB -0.290 32.252 32.500 0.070 0.000 0.729 162 K HN 0.228 nan 8.250 nan 0.000 0.446 163 N N 0.466 119.177 118.700 0.018 0.000 2.013 163 N HA -0.141 4.598 4.740 -0.002 0.000 0.195 163 N C 0.614 176.121 175.510 -0.005 0.000 1.051 163 N CA 0.778 53.825 53.050 -0.005 0.000 0.851 163 N CB -0.450 38.020 38.487 -0.029 0.000 1.044 163 N HN -0.004 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.215 121.223 -0.013 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.840 54.840 0.000 0.000 0.813 164 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502