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 1llh_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 TTFRTGIWDA 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 0.000 175.798 176.300 -0.836 0.000 1.140 1 M CA 0.000 54.786 55.300 -0.857 0.000 0.988 1 M CB 0.000 31.682 32.600 -1.530 0.000 1.302 2 N N 2.418 120.713 118.700 -0.675 0.000 3.039 2 N HA 0.464 5.204 4.740 -0.001 0.000 0.257 2 N C -0.112 175.245 175.510 -0.255 0.000 1.497 2 N CA -0.744 52.116 53.050 -0.317 0.000 0.861 2 N CB 0.299 38.749 38.487 -0.062 0.000 1.479 2 N HN 0.605 nan 8.380 nan 0.000 0.547 3 I N -0.301 120.212 120.570 -0.095 0.000 2.248 3 I HA -0.038 4.131 4.170 -0.001 0.000 0.248 3 I C 1.106 177.068 176.117 -0.257 0.000 1.107 3 I CA 1.474 62.662 61.300 -0.187 0.000 1.373 3 I CB -0.492 37.357 38.000 -0.253 0.000 1.055 3 I HN 0.598 nan 8.210 nan 0.000 0.418 4 F N 0.916 120.804 119.950 -0.103 0.000 2.113 4 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 4 F C 2.477 178.322 175.800 0.077 0.000 1.103 4 F CA 1.747 59.748 58.000 0.002 0.000 1.248 4 F CB -0.674 38.304 39.000 -0.037 0.000 0.999 4 F HN 0.100 nan 8.300 nan 0.000 0.475 5 E N -0.079 120.187 120.200 0.110 0.000 2.110 5 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 5 E C 2.190 178.730 176.600 -0.100 0.000 0.988 5 E CA 1.235 57.625 56.400 -0.017 0.000 0.804 5 E CB -0.314 29.304 29.700 -0.137 0.000 0.745 5 E HN 0.437 nan 8.360 nan 0.000 0.458 6 M N 0.805 120.268 119.600 -0.228 0.000 2.067 6 M HA -0.178 4.301 4.480 -0.001 0.000 0.260 6 M C 2.155 178.365 176.300 -0.149 0.000 1.069 6 M CA 1.550 56.636 55.300 -0.356 0.000 1.117 6 M CB -0.013 32.327 32.600 -0.434 0.000 1.334 6 M HN 0.129 nan 8.290 nan 0.000 0.407 7 L N -0.354 120.810 121.223 -0.099 0.000 2.141 7 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 7 L C 2.571 179.385 176.870 -0.093 0.000 1.094 7 L CA 0.998 55.776 54.840 -0.102 0.000 0.763 7 L CB -0.564 41.367 42.059 -0.214 0.000 0.908 7 L HN 0.347 nan 8.230 nan 0.000 0.437 8 R N 0.710 121.182 120.500 -0.047 0.000 2.115 8 R HA -0.127 4.212 4.340 -0.001 0.000 0.230 8 R C 2.006 178.273 176.300 -0.055 0.000 1.111 8 R CA 1.412 57.434 56.100 -0.130 0.000 0.976 8 R CB -0.316 29.948 30.300 -0.059 0.000 0.870 8 R HN 0.275 nan 8.270 nan 0.000 0.445 9 I N 0.321 120.898 120.570 0.012 0.000 2.233 9 I HA -0.203 3.967 4.170 -0.001 0.000 0.243 9 I C 1.424 177.591 176.117 0.083 0.000 1.093 9 I CA 1.359 62.701 61.300 0.071 0.000 1.380 9 I CB -0.211 37.895 38.000 0.176 0.000 1.067 9 I HN 0.182 nan 8.210 nan 0.000 0.413 10 D N 0.435 120.907 120.400 0.119 0.000 2.178 10 D HA -0.135 4.505 4.640 -0.001 0.000 0.202 10 D C 2.038 178.386 176.300 0.079 0.000 0.974 10 D CA 1.091 55.165 54.000 0.124 0.000 0.841 10 D CB -0.019 40.886 40.800 0.174 0.000 0.953 10 D HN 0.354 nan 8.370 nan 0.000 0.478 11 E N -0.087 120.136 120.200 0.038 0.000 2.307 11 E HA 0.228 4.578 4.350 -0.001 0.000 0.195 11 E C 1.383 177.990 176.600 0.012 0.000 0.975 11 E CA 0.496 56.932 56.400 0.061 0.000 0.878 11 E CB 0.755 30.500 29.700 0.074 0.000 0.845 11 E HN 0.182 nan 8.360 nan 0.000 0.488 12 G N 1.681 110.456 108.800 -0.041 0.000 2.741 12 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.222 12 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.222 12 G C -0.908 173.938 174.900 -0.090 0.000 1.364 12 G CA -0.132 44.927 45.100 -0.069 0.000 0.866 12 G HN 0.203 nan 8.290 nan 0.000 0.555 13 L N -0.183 120.984 121.223 -0.093 0.000 2.441 13 L HA 0.842 5.182 4.340 -0.001 0.000 0.270 13 L C -0.179 176.648 176.870 -0.071 0.000 0.973 13 L CA -0.675 54.123 54.840 -0.070 0.000 0.842 13 L CB 1.602 43.622 42.059 -0.066 0.000 1.239 13 L HN 0.761 nan 8.230 nan 0.000 0.406 14 R N 5.491 125.971 120.500 -0.032 0.000 2.561 14 R HA 0.469 4.808 4.340 -0.001 0.000 0.297 14 R C -0.033 176.323 176.300 0.094 0.000 0.969 14 R CA -0.647 55.436 56.100 -0.028 0.000 0.879 14 R CB 2.032 32.204 30.300 -0.213 0.000 1.178 14 R HN 0.792 nan 8.270 nan 0.000 0.445 15 L N 1.344 122.606 121.223 0.065 0.000 2.592 15 L HA 0.134 4.474 4.340 -0.001 0.000 0.227 15 L C 0.567 177.494 176.870 0.094 0.000 1.127 15 L CA 0.436 55.321 54.840 0.074 0.000 0.884 15 L CB -0.135 41.949 42.059 0.041 0.000 1.065 15 L HN 0.321 nan 8.230 nan 0.000 0.457 16 K N 0.669 121.146 120.400 0.129 0.000 2.318 16 K HA 0.437 4.757 4.320 -0.001 0.000 0.249 16 K C -0.310 176.423 176.600 0.220 0.000 0.942 16 K CA -0.580 55.787 56.287 0.133 0.000 0.808 16 K CB 1.460 34.018 32.500 0.097 0.000 1.189 16 K HN -0.120 nan 8.250 nan 0.000 0.428 17 I N 4.897 125.558 120.570 0.152 0.000 2.845 17 I HA -0.021 4.148 4.170 -0.001 0.000 0.296 17 I C -0.171 176.111 176.117 0.275 0.000 1.216 17 I CA 0.597 61.989 61.300 0.152 0.000 1.438 17 I CB -0.195 37.831 38.000 0.043 0.000 1.342 17 I HN 0.707 nan 8.210 nan 0.000 0.577 18 Y N 4.349 124.757 120.300 0.180 0.000 2.715 18 Y HA 0.632 5.181 4.550 -0.001 0.000 0.331 18 Y C -1.173 174.841 175.900 0.191 0.000 1.197 18 Y CA -1.524 56.676 58.100 0.168 0.000 1.079 18 Y CB 1.003 39.522 38.460 0.099 0.000 1.298 18 Y HN 0.236 nan 8.280 nan 0.000 0.477 19 K N 2.157 122.703 120.400 0.243 0.000 2.206 19 K HA 0.217 4.536 4.320 -0.001 0.000 0.264 19 K C -1.054 175.637 176.600 0.152 0.000 0.967 19 K CA -0.817 55.488 56.287 0.031 0.000 0.844 19 K CB 1.259 33.721 32.500 -0.062 0.000 1.099 19 K HN 0.848 nan 8.250 nan 0.000 0.441 20 D N 0.699 121.115 120.400 0.028 0.000 2.447 20 D HA -0.056 4.583 4.640 -0.001 0.000 0.265 20 D C 1.194 177.517 176.300 0.039 0.000 1.250 20 D CA -0.223 53.850 54.000 0.122 0.000 1.046 20 D CB 0.071 40.932 40.800 0.102 0.000 1.095 20 D HN 0.564 nan 8.370 nan 0.000 0.555 21 T N -2.634 111.952 114.554 0.053 0.000 2.822 21 T HA -0.190 4.159 4.350 -0.001 0.000 0.270 21 T C 1.079 175.731 174.700 -0.080 0.000 1.064 21 T CA 1.144 63.246 62.100 0.005 0.000 1.131 21 T CB -0.317 68.572 68.868 0.035 0.000 0.858 21 T HN 0.456 nan 8.240 nan 0.000 0.483 22 E N 1.019 121.119 120.200 -0.168 0.000 2.489 22 E HA 0.243 4.592 4.350 -0.001 0.000 0.193 22 E C 1.668 177.910 176.600 -0.596 0.000 1.057 22 E CA 0.565 56.730 56.400 -0.393 0.000 0.866 22 E CB -0.033 29.346 29.700 -0.535 0.000 0.916 22 E HN 0.766 nan 8.360 nan 0.000 0.500 23 G N 1.162 109.723 108.800 -0.399 0.000 2.141 23 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.242 23 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.242 23 G C -0.110 174.557 174.900 -0.387 0.000 0.982 23 G CA -0.051 44.837 45.100 -0.352 0.000 0.662 23 G HN 0.309 nan 8.290 nan 0.000 0.527 24 Y N -0.658 119.520 120.300 -0.203 0.000 2.320 24 Y HA 0.552 5.101 4.550 -0.001 0.000 0.324 24 Y C 0.956 176.687 175.900 -0.282 0.000 1.190 24 Y CA -1.399 56.554 58.100 -0.245 0.000 1.215 24 Y CB 0.838 39.223 38.460 -0.124 0.000 1.221 24 Y HN 0.160 nan 8.280 nan 0.000 0.486 25 Y N 1.768 122.123 120.300 0.090 0.000 2.544 25 Y HA 0.156 4.705 4.550 -0.001 0.000 0.330 25 Y C 0.441 176.257 175.900 -0.139 0.000 1.136 25 Y CA 0.311 58.383 58.100 -0.047 0.000 1.417 25 Y CB 0.514 38.961 38.460 -0.020 0.000 1.229 25 Y HN 0.532 nan 8.280 nan 0.000 0.532 26 T N 4.594 119.048 114.554 -0.167 0.000 2.841 26 T HA 0.679 5.028 4.350 -0.001 0.000 0.296 26 T C -1.305 173.127 174.700 -0.446 0.000 1.166 26 T CA -0.743 61.144 62.100 -0.355 0.000 1.007 26 T CB 2.136 70.619 68.868 -0.642 0.000 1.253 26 T HN 0.546 nan 8.240 nan 0.000 0.511 27 I N -0.655 119.839 120.570 -0.127 0.000 3.066 27 I HA 0.547 4.716 4.170 -0.001 0.000 0.307 27 I C 0.579 176.876 176.117 0.299 0.000 1.366 27 I CA 0.321 61.712 61.300 0.152 0.000 0.972 27 I CB 1.570 39.651 38.000 0.135 0.000 1.307 27 I HN 0.919 nan 8.210 nan 0.000 0.470 28 G N 4.462 113.445 108.800 0.305 0.000 2.561 28 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.289 28 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.289 28 G C -0.074 174.942 174.900 0.192 0.000 1.169 28 G CA 0.437 45.658 45.100 0.203 0.000 0.980 28 G HN 0.733 nan 8.290 nan 0.000 0.550 29 I N 2.654 123.298 120.570 0.123 0.000 2.448 29 I HA 0.486 4.655 4.170 -0.001 0.000 0.284 29 I C 1.372 177.633 176.117 0.241 0.000 1.135 29 I CA 0.784 62.079 61.300 -0.009 0.000 1.207 29 I CB 0.256 37.926 38.000 -0.550 0.000 1.548 29 I HN 1.791 nan 8.210 nan 0.000 0.543 30 G N 2.525 111.528 108.800 0.339 0.000 2.160 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.251 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.251 30 G C 0.185 175.243 174.900 0.263 0.000 1.008 30 G CA -0.030 45.305 45.100 0.392 0.000 0.724 30 G HN 0.722 nan 8.290 nan 0.000 0.514 31 H N 0.376 119.544 119.070 0.163 0.000 3.004 31 H HA 0.496 5.051 4.556 -0.001 0.000 0.267 31 H C 0.949 176.271 175.328 -0.009 0.000 1.165 31 H CA -0.792 55.295 56.048 0.064 0.000 1.450 31 H CB 0.206 30.028 29.762 0.099 0.000 1.488 31 H HN 0.269 nan 8.280 nan 0.000 0.478 32 L N 6.122 127.087 121.223 -0.431 0.000 2.534 32 L HA -0.089 4.250 4.340 -0.001 0.000 0.271 32 L C -0.106 176.579 176.870 -0.308 0.000 1.178 32 L CA -0.035 54.628 54.840 -0.294 0.000 0.907 32 L CB 0.379 42.281 42.059 -0.263 0.000 1.164 32 L HN 0.765 nan 8.230 nan 0.000 0.482 33 L N 4.201 125.369 121.223 -0.092 0.000 2.145 33 L HA 0.183 4.522 4.340 -0.001 0.000 0.201 33 L C 1.069 177.922 176.870 -0.028 0.000 1.075 33 L CA 1.028 55.866 54.840 -0.003 0.000 0.773 33 L CB -0.283 41.815 42.059 0.064 0.000 0.936 33 L HN 0.780 nan 8.230 nan 0.000 0.451 34 T N -2.236 112.303 114.554 -0.025 0.000 2.977 34 T HA 0.197 4.546 4.350 -0.001 0.000 0.345 34 T C 0.052 174.675 174.700 -0.128 0.000 1.562 34 T CA -0.601 61.465 62.100 -0.057 0.000 1.090 34 T CB 0.962 69.840 68.868 0.017 0.000 1.383 34 T HN 0.048 nan 8.240 nan 0.000 0.484 35 K N 1.260 121.494 120.400 -0.277 0.000 2.426 35 K HA 0.161 4.480 4.320 -0.001 0.000 0.193 35 K C 1.093 177.609 176.600 -0.139 0.000 1.028 35 K CA 0.001 55.966 56.287 -0.538 0.000 1.047 35 K CB 0.276 32.350 32.500 -0.711 0.000 0.821 35 K HN 0.540 nan 8.250 nan 0.000 0.513 36 S N 1.688 117.375 115.700 -0.021 0.000 2.585 36 S HA 0.117 4.586 4.470 -0.001 0.000 0.273 36 S C -1.773 172.923 174.600 0.160 0.000 1.339 36 S CA -1.238 56.999 58.200 0.061 0.000 1.028 36 S CB 0.849 64.078 63.200 0.048 0.000 0.906 36 S HN -0.106 nan 8.310 nan 0.000 0.528 37 P HA 0.109 nan 4.420 nan 0.000 0.236 37 P C -0.164 177.313 177.300 0.294 0.000 1.177 37 P CA 0.193 63.401 63.100 0.181 0.000 0.773 37 P CB -0.258 31.506 31.700 0.106 0.000 0.878 38 S N 0.312 116.144 115.700 0.219 0.000 2.489 38 S HA 0.229 4.699 4.470 -0.001 0.000 0.277 38 S C 1.079 175.695 174.600 0.026 0.000 1.230 38 S CA -0.721 57.560 58.200 0.136 0.000 1.053 38 S CB 1.101 64.333 63.200 0.053 0.000 0.955 38 S HN -0.020 nan 8.310 nan 0.000 0.488 39 L N 2.173 123.337 121.223 -0.098 0.000 2.131 39 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 39 L C 1.798 178.505 176.870 -0.271 0.000 1.092 39 L CA 1.380 55.958 54.840 -0.438 0.000 0.759 39 L CB -0.330 41.568 42.059 -0.270 0.000 0.903 39 L HN 0.604 nan 8.230 nan 0.000 0.435 40 N N 0.564 119.189 118.700 -0.123 0.000 2.106 40 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 40 N C 1.876 177.341 175.510 -0.075 0.000 1.029 40 N CA 1.636 54.637 53.050 -0.082 0.000 0.848 40 N CB -0.445 38.019 38.487 -0.040 0.000 1.007 40 N HN 0.474 nan 8.380 nan 0.000 0.423 41 A N 0.606 123.394 122.820 -0.054 0.000 1.978 41 A HA -0.035 4.284 4.320 -0.001 0.000 0.220 41 A C 2.282 179.835 177.584 -0.051 0.000 1.170 41 A CA 2.009 54.027 52.037 -0.032 0.000 0.636 41 A CB -0.824 18.177 19.000 0.002 0.000 0.810 41 A HN 0.339 nan 8.150 nan 0.000 0.448 42 A N -0.338 122.412 122.820 -0.116 0.000 1.898 42 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 42 A C 2.096 179.616 177.584 -0.106 0.000 1.181 42 A CA 1.713 53.669 52.037 -0.133 0.000 0.620 42 A CB -0.386 18.401 19.000 -0.356 0.000 0.819 42 A HN 0.524 nan 8.150 nan 0.000 0.442 43 K N -0.339 119.983 120.400 -0.129 0.000 2.097 43 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 43 K C 2.421 178.994 176.600 -0.045 0.000 1.049 43 K CA 1.340 57.578 56.287 -0.081 0.000 0.933 43 K CB -0.175 32.277 32.500 -0.080 0.000 0.717 43 K HN 0.461 nan 8.250 nan 0.000 0.442 44 S N 0.834 116.509 115.700 -0.041 0.000 2.368 44 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 44 S C 1.799 176.391 174.600 -0.012 0.000 1.029 44 S CA 1.143 59.329 58.200 -0.023 0.000 0.988 44 S CB -0.073 63.115 63.200 -0.020 0.000 0.838 44 S HN 0.187 nan 8.310 nan 0.000 0.462 45 E N 1.288 121.482 120.200 -0.009 0.000 2.077 45 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 45 E C 2.125 178.737 176.600 0.021 0.000 0.989 45 E CA 0.738 57.144 56.400 0.010 0.000 0.800 45 E CB -0.705 29.005 29.700 0.018 0.000 0.746 45 E HN 0.471 nan 8.360 nan 0.000 0.452 46 L N 1.330 122.559 121.223 0.011 0.000 1.989 46 L HA -0.239 4.100 4.340 -0.001 0.000 0.211 46 L C 1.846 178.715 176.870 -0.001 0.000 1.071 46 L CA 1.761 56.607 54.840 0.011 0.000 0.749 46 L CB -0.364 41.694 42.059 -0.000 0.000 0.890 46 L HN 0.071 nan 8.230 nan 0.000 0.431 47 D N -0.292 120.104 120.400 -0.006 0.000 2.149 47 D HA -0.250 4.389 4.640 -0.001 0.000 0.198 47 D C 2.037 178.334 176.300 -0.006 0.000 0.990 47 D CA 1.368 55.364 54.000 -0.007 0.000 0.839 47 D CB -0.036 40.758 40.800 -0.009 0.000 0.948 47 D HN 0.332 nan 8.370 nan 0.000 0.460 48 K N 0.704 121.103 120.400 -0.002 0.000 2.097 48 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 48 K C 1.957 178.557 176.600 0.000 0.000 1.050 48 K CA 1.243 57.531 56.287 0.001 0.000 0.938 48 K CB 0.008 32.510 32.500 0.004 0.000 0.718 48 K HN 0.013 nan 8.250 nan 0.000 0.442 49 A N 0.936 123.757 122.820 0.001 0.000 1.968 49 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 49 A C 1.922 179.485 177.584 -0.034 0.000 1.169 49 A CA 0.983 53.011 52.037 -0.015 0.000 0.638 49 A CB -0.232 18.751 19.000 -0.029 0.000 0.812 49 A HN 0.306 nan 8.150 nan 0.000 0.446 50 I N -1.516 119.038 120.570 -0.028 0.000 3.035 50 I HA 0.120 4.289 4.170 -0.001 0.000 0.271 50 I C 1.707 177.816 176.117 -0.013 0.000 1.190 50 I CA 1.374 62.660 61.300 -0.024 0.000 1.472 50 I CB -1.316 36.672 38.000 -0.020 0.000 1.116 50 I HN 0.505 nan 8.210 nan 0.000 0.443 51 G N 3.011 111.805 108.800 -0.010 0.000 2.165 51 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.226 51 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.226 51 G C 0.307 175.204 174.900 -0.005 0.000 1.035 51 G CA 0.442 45.538 45.100 -0.006 0.000 0.744 51 G HN 0.621 nan 8.290 nan 0.000 0.501 52 R N -2.120 118.376 120.500 -0.006 0.000 2.752 52 R HA 0.401 4.741 4.340 -0.001 0.000 0.277 52 R C -1.182 175.115 176.300 -0.005 0.000 1.024 52 R CA -0.874 55.223 56.100 -0.005 0.000 0.866 52 R CB 0.125 30.423 30.300 -0.004 0.000 1.278 52 R HN 0.050 nan 8.270 nan 0.000 0.473 53 N N 0.467 119.165 118.700 -0.005 0.000 2.402 53 N HA 0.078 4.817 4.740 -0.001 0.000 0.252 53 N C 0.427 175.935 175.510 -0.004 0.000 1.118 53 N CA 0.176 53.223 53.050 -0.006 0.000 0.945 53 N CB 1.576 40.060 38.487 -0.005 0.000 1.147 53 N HN 0.693 nan 8.380 nan 0.000 0.495 54 T N -0.461 114.089 114.554 -0.005 0.000 3.039 54 T HA 0.051 4.401 4.350 -0.001 0.000 0.250 54 T C 0.987 175.685 174.700 -0.003 0.000 1.052 54 T CA 0.051 62.149 62.100 -0.002 0.000 1.125 54 T CB -0.019 68.848 68.868 -0.001 0.000 0.908 54 T HN 0.499 nan 8.240 nan 0.000 0.473 55 N N 0.901 119.596 118.700 -0.008 0.000 2.776 55 N HA -0.148 4.592 4.740 -0.001 0.000 0.250 55 N C 0.910 176.416 175.510 -0.008 0.000 1.112 55 N CA 1.516 54.560 53.050 -0.009 0.000 0.733 55 N CB -1.593 36.892 38.487 -0.004 0.000 1.097 55 N HN 1.230 nan 8.380 nan 0.000 0.558 56 G N -2.793 106.002 108.800 -0.009 0.000 2.143 56 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.249 56 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.249 56 G C -0.136 174.776 174.900 0.019 0.000 0.981 56 G CA 0.392 45.490 45.100 -0.004 0.000 0.665 56 G HN 0.903 nan 8.290 nan 0.000 0.528 57 V N 1.727 121.652 119.914 0.018 0.000 2.588 57 V HA 0.783 4.903 4.120 -0.001 0.000 0.304 57 V C 0.483 176.591 176.094 0.023 0.000 1.042 57 V CA -0.433 61.883 62.300 0.027 0.000 0.877 57 V CB 1.865 33.701 31.823 0.022 0.000 0.996 57 V HN 0.698 nan 8.190 nan 0.000 0.425 58 I N 1.036 121.624 120.570 0.031 0.000 3.108 58 I HA 0.892 5.062 4.170 -0.001 0.000 0.312 58 I C 0.211 176.343 176.117 0.024 0.000 1.095 58 I CA -0.638 60.676 61.300 0.025 0.000 1.000 58 I CB 2.518 40.534 38.000 0.027 0.000 1.229 58 I HN 0.646 nan 8.210 nan 0.000 0.454 59 T N -1.115 113.451 114.554 0.019 0.000 2.902 59 T HA 0.291 4.640 4.350 -0.001 0.000 0.280 59 T C 0.771 175.484 174.700 0.022 0.000 0.992 59 T CA -0.525 61.586 62.100 0.017 0.000 1.015 59 T CB 1.791 70.667 68.868 0.012 0.000 1.044 59 T HN 0.930 nan 8.240 nan 0.000 0.520 60 K N 0.313 120.725 120.400 0.019 0.000 2.103 60 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 60 K C 1.278 177.895 176.600 0.029 0.000 1.048 60 K CA 1.836 58.136 56.287 0.022 0.000 0.930 60 K CB -0.300 32.208 32.500 0.013 0.000 0.716 60 K HN 0.615 nan 8.250 nan 0.000 0.444 61 D N 0.850 121.263 120.400 0.022 0.000 2.117 61 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 61 D C 1.701 178.020 176.300 0.031 0.000 0.982 61 D CA 1.173 55.187 54.000 0.023 0.000 0.828 61 D CB -0.052 40.755 40.800 0.013 0.000 0.967 61 D HN 0.381 nan 8.370 nan 0.000 0.464 62 E N 0.473 120.688 120.200 0.025 0.000 2.077 62 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 62 E C 2.081 178.701 176.600 0.035 0.000 0.989 62 E CA 0.975 57.387 56.400 0.021 0.000 0.800 62 E CB -0.029 29.677 29.700 0.010 0.000 0.746 62 E HN 0.188 nan 8.360 nan 0.000 0.452 63 A N 1.307 124.156 122.820 0.049 0.000 1.902 63 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 63 A C 1.905 179.570 177.584 0.135 0.000 1.181 63 A CA 1.574 53.656 52.037 0.075 0.000 0.623 63 A CB -0.417 18.621 19.000 0.064 0.000 0.818 63 A HN 0.164 nan 8.150 nan 0.000 0.443 64 E N -0.641 119.637 120.200 0.130 0.000 2.150 64 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 64 E C 2.055 178.776 176.600 0.201 0.000 0.985 64 E CA 1.291 57.814 56.400 0.205 0.000 0.814 64 E CB -0.075 29.704 29.700 0.133 0.000 0.752 64 E HN 0.668 nan 8.360 nan 0.000 0.466 65 K N 0.498 120.967 120.400 0.116 0.000 2.025 65 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 65 K C 1.954 178.617 176.600 0.105 0.000 1.049 65 K CA 0.667 57.005 56.287 0.084 0.000 0.933 65 K CB 0.047 32.570 32.500 0.038 0.000 0.714 65 K HN -0.003 nan 8.250 nan 0.000 0.438 66 L N 0.843 122.118 121.223 0.085 0.000 2.079 66 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 66 L C 2.013 179.035 176.870 0.254 0.000 1.081 66 L CA 1.581 56.448 54.840 0.045 0.000 0.752 66 L CB -0.797 41.193 42.059 -0.116 0.000 0.896 66 L HN 0.248 nan 8.230 nan 0.000 0.433 67 F N 0.192 120.237 119.950 0.159 0.000 2.102 67 F HA -0.284 4.242 4.527 -0.001 0.000 0.298 67 F C 2.212 178.203 175.800 0.318 0.000 1.105 67 F CA 1.645 59.811 58.000 0.275 0.000 1.239 67 F CB -0.037 39.113 39.000 0.250 0.000 0.991 67 F HN 0.237 nan 8.300 nan 0.000 0.474 68 N N -0.076 118.737 118.700 0.188 0.000 2.104 68 N HA -0.238 4.501 4.740 -0.001 0.000 0.190 68 N C 1.653 177.230 175.510 0.112 0.000 1.024 68 N CA 1.586 54.715 53.050 0.131 0.000 0.853 68 N CB -0.230 38.301 38.487 0.074 0.000 1.008 68 N HN 0.465 nan 8.380 nan 0.000 0.424 69 Q N 0.414 120.284 119.800 0.118 0.000 2.084 69 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 69 Q C 1.078 177.144 176.000 0.109 0.000 0.978 69 Q CA 1.111 56.971 55.803 0.095 0.000 0.844 69 Q CB 0.040 28.827 28.738 0.081 0.000 0.898 69 Q HN 0.397 nan 8.270 nan 0.000 0.426 70 D N -0.087 120.423 120.400 0.183 0.000 2.144 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.199 70 D C 1.953 178.367 176.300 0.190 0.000 0.984 70 D CA 0.846 54.963 54.000 0.195 0.000 0.834 70 D CB -0.067 40.923 40.800 0.316 0.000 0.955 70 D HN 0.050 nan 8.370 nan 0.000 0.465 71 V N 1.008 120.995 119.914 0.121 0.000 2.307 71 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 71 V C 2.140 178.214 176.094 -0.034 0.000 1.045 71 V CA 1.608 63.876 62.300 -0.054 0.000 1.024 71 V CB -0.391 31.111 31.823 -0.534 0.000 0.651 71 V HN 0.064 nan 8.190 nan 0.000 0.449 72 D N 0.408 120.811 120.400 0.005 0.000 2.116 72 D HA -0.180 4.459 4.640 -0.001 0.000 0.193 72 D C 2.165 178.464 176.300 -0.002 0.000 0.998 72 D CA 1.788 55.795 54.000 0.012 0.000 0.836 72 D CB -0.195 40.627 40.800 0.036 0.000 0.951 72 D HN 0.367 nan 8.370 nan 0.000 0.449 73 A N 0.480 123.306 122.820 0.011 0.000 1.908 73 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 73 A C 2.369 179.938 177.584 -0.025 0.000 1.181 73 A CA 2.526 54.559 52.037 -0.007 0.000 0.627 73 A CB -0.991 18.008 19.000 -0.003 0.000 0.818 73 A HN 0.308 nan 8.150 nan 0.000 0.445 74 A N -0.561 122.255 122.820 -0.007 0.000 1.877 74 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 74 A C 2.246 179.792 177.584 -0.063 0.000 1.186 74 A CA 1.828 53.858 52.037 -0.011 0.000 0.620 74 A CB -1.014 18.032 19.000 0.077 0.000 0.822 74 A HN 0.404 nan 8.150 nan 0.000 0.443 75 V N 0.087 119.956 119.914 -0.076 0.000 2.255 75 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 75 V C 2.704 178.694 176.094 -0.173 0.000 1.051 75 V CA 2.213 64.422 62.300 -0.152 0.000 1.018 75 V CB -0.804 30.957 31.823 -0.103 0.000 0.641 75 V HN 0.492 nan 8.190 nan 0.000 0.445 76 R N 0.029 120.469 120.500 -0.100 0.000 2.096 76 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 76 R C 2.420 178.667 176.300 -0.090 0.000 1.127 76 R CA 1.525 57.574 56.100 -0.085 0.000 0.968 76 R CB -0.933 29.338 30.300 -0.047 0.000 0.861 76 R HN 0.614 nan 8.270 nan 0.000 0.440 77 G N 1.038 109.788 108.800 -0.083 0.000 2.418 77 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 77 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 77 G C 1.544 176.387 174.900 -0.096 0.000 1.158 77 G CA 0.499 45.554 45.100 -0.075 0.000 0.771 77 G HN 0.213 nan 8.290 nan 0.000 0.545 78 I N 0.002 120.486 120.570 -0.143 0.000 2.163 78 I HA -0.141 4.029 4.170 -0.001 0.000 0.243 78 I C 2.493 178.499 176.117 -0.184 0.000 1.085 78 I CA 0.521 61.709 61.300 -0.186 0.000 1.347 78 I CB -0.111 37.683 38.000 -0.343 0.000 1.044 78 I HN 0.077 nan 8.210 nan 0.000 0.408 79 L N 0.348 121.445 121.223 -0.211 0.000 2.201 79 L HA -0.131 4.209 4.340 -0.001 0.000 0.212 79 L C 2.366 179.192 176.870 -0.074 0.000 1.105 79 L CA 1.668 56.421 54.840 -0.145 0.000 0.775 79 L CB -0.944 41.036 42.059 -0.132 0.000 0.913 79 L HN 0.182 nan 8.230 nan 0.000 0.440 80 R N -1.135 119.325 120.500 -0.067 0.000 2.276 80 R HA 0.051 4.390 4.340 -0.001 0.000 0.196 80 R C 0.633 176.914 176.300 -0.032 0.000 0.961 80 R CA -0.147 55.929 56.100 -0.041 0.000 1.024 80 R CB -0.014 30.263 30.300 -0.037 0.000 0.940 80 R HN 0.255 nan 8.270 nan 0.000 0.480 81 N N 0.913 119.590 118.700 -0.038 0.000 2.419 81 N HA 0.082 4.821 4.740 -0.001 0.000 0.264 81 N C 0.519 176.022 175.510 -0.011 0.000 1.031 81 N CA 0.090 53.126 53.050 -0.024 0.000 0.951 81 N CB 1.689 40.160 38.487 -0.028 0.000 1.101 81 N HN 0.020 nan 8.380 nan 0.000 0.488 82 A N 4.978 127.795 122.820 -0.005 0.000 1.978 82 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 82 A C 1.826 179.415 177.584 0.009 0.000 1.170 82 A CA 1.295 53.333 52.037 0.003 0.000 0.636 82 A CB -0.085 18.917 19.000 0.002 0.000 0.810 82 A HN 0.688 nan 8.150 nan 0.000 0.448 83 K N -0.348 120.057 120.400 0.008 0.000 2.186 83 K HA 0.171 4.491 4.320 -0.001 0.000 0.202 83 K C 1.778 178.391 176.600 0.021 0.000 1.052 83 K CA 0.752 57.048 56.287 0.014 0.000 0.965 83 K CB -0.523 31.986 32.500 0.015 0.000 0.746 83 K HN 0.548 nan 8.250 nan 0.000 0.457 84 L N 0.777 122.009 121.223 0.016 0.000 2.102 84 L HA 0.047 4.386 4.340 -0.001 0.000 0.202 84 L C 2.646 179.552 176.870 0.059 0.000 1.076 84 L CA 0.665 55.522 54.840 0.028 0.000 0.761 84 L CB -0.412 41.647 42.059 -0.000 0.000 0.921 84 L HN 0.095 nan 8.230 nan 0.000 0.444 85 K N 0.547 120.968 120.400 0.034 0.000 2.059 85 K HA -0.212 4.108 4.320 -0.001 0.000 0.212 85 K C -0.534 176.134 176.600 0.114 0.000 1.050 85 K CA 2.051 58.374 56.287 0.061 0.000 0.927 85 K CB -0.853 31.663 32.500 0.027 0.000 0.714 85 K HN 0.186 nan 8.250 nan 0.000 0.447 86 P HA -0.110 nan 4.420 nan 0.000 0.218 86 P C 1.416 178.768 177.300 0.086 0.000 1.149 86 P CA 0.976 64.118 63.100 0.071 0.000 0.817 86 P CB 0.027 31.752 31.700 0.042 0.000 0.785 87 V N -1.212 118.761 119.914 0.098 0.000 2.323 87 V HA -0.238 3.881 4.120 -0.001 0.000 0.244 87 V C 2.455 178.639 176.094 0.150 0.000 1.041 87 V CA 1.565 63.927 62.300 0.104 0.000 1.025 87 V CB -1.539 30.336 31.823 0.087 0.000 0.656 87 V HN -0.006 nan 8.190 nan 0.000 0.451 88 Y N 1.527 121.857 120.300 0.050 0.000 2.165 88 Y HA -0.273 4.276 4.550 -0.003 0.000 0.286 88 Y C 2.379 178.310 175.900 0.053 0.000 1.155 88 Y CA 2.113 60.247 58.100 0.057 0.000 1.164 88 Y CB -0.250 38.233 38.460 0.039 0.000 0.978 88 Y HN 0.294 nan 8.280 nan 0.000 0.513 89 D N -0.736 119.781 120.400 0.194 0.000 2.178 89 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 89 D C 2.349 178.663 176.300 0.023 0.000 0.980 89 D CA 1.589 55.647 54.000 0.095 0.000 0.842 89 D CB -0.394 40.472 40.800 0.111 0.000 0.948 89 D HN 0.497 nan 8.370 nan 0.000 0.472 90 S N -0.638 115.085 115.700 0.040 0.000 2.527 90 S HA 0.030 4.500 4.470 -0.001 0.000 0.222 90 S C 1.010 175.640 174.600 0.050 0.000 0.985 90 S CA -0.140 58.084 58.200 0.041 0.000 0.921 90 S CB -0.115 63.115 63.200 0.049 0.000 0.772 90 S HN 0.079 nan 8.310 nan 0.000 0.529 91 L N 2.396 123.626 121.223 0.013 0.000 2.421 91 L HA 0.434 4.773 4.340 -0.001 0.000 0.263 91 L C 0.267 177.103 176.870 -0.057 0.000 1.122 91 L CA -0.958 53.897 54.840 0.025 0.000 0.804 91 L CB 0.566 42.630 42.059 0.010 0.000 1.150 91 L HN 0.325 nan 8.230 nan 0.000 0.457 92 D N 0.250 120.623 120.400 -0.045 0.000 2.398 92 D HA 0.281 4.921 4.640 -0.001 0.000 0.247 92 D C 0.865 177.082 176.300 -0.139 0.000 1.227 92 D CA -0.098 53.851 54.000 -0.084 0.000 0.980 92 D CB 0.960 41.708 40.800 -0.086 0.000 1.106 92 D HN 0.538 nan 8.370 nan 0.000 0.493 93 A N 0.361 123.113 122.820 -0.115 0.000 1.908 93 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 93 A C 2.128 179.632 177.584 -0.134 0.000 1.181 93 A CA 1.622 53.598 52.037 -0.102 0.000 0.627 93 A CB -1.075 17.910 19.000 -0.026 0.000 0.818 93 A HN 0.479 nan 8.150 nan 0.000 0.445 94 V N 0.159 119.938 119.914 -0.226 0.000 2.358 94 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 94 V C 2.474 178.272 176.094 -0.494 0.000 1.047 94 V CA 2.317 64.334 62.300 -0.471 0.000 1.035 94 V CB -0.625 30.741 31.823 -0.762 0.000 0.658 94 V HN 0.633 nan 8.190 nan 0.000 0.452 95 R N -0.584 119.692 120.500 -0.374 0.000 2.148 95 R HA -0.060 4.279 4.340 -0.001 0.000 0.227 95 R C 2.448 178.643 176.300 -0.174 0.000 1.103 95 R CA 1.248 57.168 56.100 -0.299 0.000 0.983 95 R CB -0.335 29.883 30.300 -0.136 0.000 0.874 95 R HN 0.493 nan 8.270 nan 0.000 0.451 96 R N 0.404 120.800 120.500 -0.174 0.000 2.096 96 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 96 R C 2.308 178.597 176.300 -0.019 0.000 1.127 96 R CA 1.298 57.308 56.100 -0.150 0.000 0.968 96 R CB -0.287 29.781 30.300 -0.387 0.000 0.861 96 R HN 0.189 nan 8.270 nan 0.000 0.440 97 A N 1.239 124.010 122.820 -0.081 0.000 1.933 97 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 97 A C 2.357 179.875 177.584 -0.111 0.000 1.175 97 A CA 1.655 53.675 52.037 -0.029 0.000 0.628 97 A CB -0.562 18.499 19.000 0.101 0.000 0.814 97 A HN 0.393 nan 8.150 nan 0.000 0.444 98 A N -0.588 122.042 122.820 -0.316 0.000 1.933 98 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 98 A C 2.124 179.560 177.584 -0.246 0.000 1.175 98 A CA 1.735 53.458 52.037 -0.524 0.000 0.628 98 A CB -0.552 17.611 19.000 -1.395 0.000 0.814 98 A HN 0.662 nan 8.150 nan 0.000 0.444 99 L N -0.192 121.040 121.223 0.014 0.000 2.093 99 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 99 L C 2.180 179.130 176.870 0.134 0.000 1.085 99 L CA 1.508 56.511 54.840 0.271 0.000 0.755 99 L CB -0.376 41.900 42.059 0.363 0.000 0.904 99 L HN 0.424 nan 8.230 nan 0.000 0.435 100 I N -0.251 120.387 120.570 0.114 0.000 2.226 100 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 100 I C 2.388 178.546 176.117 0.069 0.000 1.100 100 I CA 1.357 62.705 61.300 0.080 0.000 1.374 100 I CB -0.595 37.441 38.000 0.058 0.000 1.057 100 I HN 0.443 nan 8.210 nan 0.000 0.413 101 N N 1.326 120.046 118.700 0.033 0.000 2.061 101 N HA -0.220 4.519 4.740 -0.001 0.000 0.193 101 N C 1.960 177.538 175.510 0.114 0.000 1.030 101 N CA 1.863 54.948 53.050 0.057 0.000 0.856 101 N CB -0.127 38.389 38.487 0.049 0.000 1.023 101 N HN 0.288 nan 8.380 nan 0.000 0.424 102 M N -0.011 119.614 119.600 0.042 0.000 2.108 102 M HA -0.144 4.336 4.480 -0.001 0.000 0.261 102 M C 2.230 178.483 176.300 -0.079 0.000 1.066 102 M CA 1.138 56.374 55.300 -0.107 0.000 1.107 102 M CB -0.210 32.220 32.600 -0.284 0.000 1.356 102 M HN -0.039 nan 8.290 nan 0.000 0.406 103 V N -0.181 119.724 119.914 -0.014 0.000 2.407 103 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 103 V C 2.102 178.231 176.094 0.058 0.000 1.055 103 V CA 1.791 64.086 62.300 -0.008 0.000 1.049 103 V CB -0.794 31.024 31.823 -0.008 0.000 0.662 103 V HN 0.366 nan 8.190 nan 0.000 0.455 104 F N 0.627 120.563 119.950 -0.024 0.000 2.134 104 F HA -0.236 4.290 4.527 -0.002 0.000 0.299 104 F C 2.567 178.385 175.800 0.029 0.000 1.097 104 F CA 2.389 60.396 58.000 0.013 0.000 1.264 104 F CB -0.165 38.862 39.000 0.045 0.000 1.001 104 F HN 0.129 nan 8.300 nan 0.000 0.479 105 Q N 0.039 120.020 119.800 0.302 0.000 2.020 105 Q HA -0.173 4.167 4.340 -0.001 0.000 0.198 105 Q C 2.019 178.064 176.000 0.075 0.000 0.974 105 Q CA 1.957 57.891 55.803 0.219 0.000 0.829 105 Q CB -0.098 28.795 28.738 0.258 0.000 0.894 105 Q HN 0.620 nan 8.270 nan 0.000 0.433 106 M N -2.299 117.301 119.600 -0.000 0.000 2.313 106 M HA 0.389 4.869 4.480 -0.001 0.000 0.273 106 M C 0.384 176.660 176.300 -0.039 0.000 1.049 106 M CA 0.575 55.861 55.300 -0.023 0.000 1.004 106 M CB 1.343 33.900 32.600 -0.071 0.000 1.461 106 M HN 0.121 nan 8.290 nan 0.000 0.514 107 G N 1.878 110.644 108.800 -0.057 0.000 2.733 107 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 107 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 107 G C -0.094 174.772 174.900 -0.055 0.000 1.373 107 G CA 0.056 45.120 45.100 -0.061 0.000 0.838 107 G HN 0.539 nan 8.290 nan 0.000 0.588 108 E N -0.359 119.810 120.200 -0.051 0.000 2.049 108 E HA -0.209 4.140 4.350 -0.001 0.000 0.198 108 E C 2.681 179.265 176.600 -0.026 0.000 1.007 108 E CA 2.457 58.831 56.400 -0.043 0.000 0.809 108 E CB -0.242 29.433 29.700 -0.041 0.000 0.749 108 E HN 0.699 nan 8.360 nan 0.000 0.450 109 T N -0.245 114.299 114.554 -0.017 0.000 2.684 109 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 109 T C 1.814 176.529 174.700 0.025 0.000 1.036 109 T CA 1.260 63.361 62.100 0.002 0.000 1.148 109 T CB -0.876 67.992 68.868 0.000 0.000 0.863 109 T HN 0.394 nan 8.240 nan 0.000 0.436 110 G N 1.121 109.934 108.800 0.022 0.000 2.459 110 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 110 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 110 G C 1.801 176.760 174.900 0.099 0.000 1.183 110 G CA 1.160 46.299 45.100 0.065 0.000 0.776 110 G HN 0.512 nan 8.290 nan 0.000 0.552 111 V N 0.637 120.524 119.914 -0.046 0.000 2.548 111 V HA 0.236 4.356 4.120 -0.001 0.000 0.249 111 V C 2.921 179.028 176.094 0.022 0.000 1.055 111 V CA 1.979 64.185 62.300 -0.158 0.000 1.065 111 V CB -0.573 31.023 31.823 -0.379 0.000 0.681 111 V HN 0.438 nan 8.190 nan 0.000 0.462 112 A N 0.589 123.426 122.820 0.029 0.000 2.131 112 A HA 0.003 4.322 4.320 -0.001 0.000 0.220 112 A C 2.212 179.855 177.584 0.097 0.000 1.158 112 A CA 1.605 53.671 52.037 0.047 0.000 0.665 112 A CB -1.305 17.708 19.000 0.022 0.000 0.795 112 A HN 0.835 nan 8.150 nan 0.000 0.460 113 G N -2.114 106.778 108.800 0.154 0.000 2.744 113 G HA2 0.099 4.059 3.960 -0.001 0.000 0.211 113 G HA3 0.099 4.059 3.960 -0.001 0.000 0.211 113 G C 0.497 175.490 174.900 0.155 0.000 1.143 113 G CA -0.075 45.107 45.100 0.136 0.000 0.788 113 G HN 0.470 nan 8.290 nan 0.000 0.534 114 F N 1.979 121.909 119.950 -0.033 0.000 2.752 114 F HA 0.166 4.691 4.527 -0.002 0.000 0.332 114 F C 1.988 177.768 175.800 -0.034 0.000 1.188 114 F CA -0.595 57.386 58.000 -0.033 0.000 1.296 114 F CB 0.069 39.035 39.000 -0.057 0.000 1.526 114 F HN -0.033 nan 8.300 nan 0.000 0.576 115 T N -0.469 114.137 114.554 0.087 0.000 2.624 115 T HA -0.281 4.068 4.350 -0.001 0.000 0.268 115 T C 1.974 176.691 174.700 0.029 0.000 1.041 115 T CA 1.809 63.935 62.100 0.044 0.000 1.159 115 T CB -0.127 68.749 68.868 0.013 0.000 0.863 115 T HN 0.393 nan 8.240 nan 0.000 0.434 116 N N 0.930 119.638 118.700 0.013 0.000 2.120 116 N HA -0.033 4.706 4.740 -0.001 0.000 0.188 116 N C 2.237 177.753 175.510 0.011 0.000 1.024 116 N CA 1.124 54.174 53.050 0.001 0.000 0.852 116 N CB -0.595 37.882 38.487 -0.016 0.000 1.003 116 N HN 0.283 nan 8.380 nan 0.000 0.424 117 S N 1.052 116.783 115.700 0.051 0.000 2.368 117 S HA -0.022 4.447 4.470 -0.001 0.000 0.225 117 S C 1.918 176.511 174.600 -0.013 0.000 1.030 117 S CA 0.491 58.719 58.200 0.047 0.000 0.999 117 S CB -0.137 63.155 63.200 0.152 0.000 0.844 117 S HN 0.110 nan 8.310 nan 0.000 0.459 118 L N 1.772 123.003 121.223 0.013 0.000 2.017 118 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 118 L C 2.447 179.302 176.870 -0.025 0.000 1.073 118 L CA 1.625 56.456 54.840 -0.015 0.000 0.745 118 L CB -1.075 40.995 42.059 0.018 0.000 0.894 118 L HN 0.250 nan 8.230 nan 0.000 0.432 119 R N -0.975 119.514 120.500 -0.019 0.000 2.083 119 R HA -0.190 4.149 4.340 -0.001 0.000 0.237 119 R C 2.288 178.550 176.300 -0.063 0.000 1.137 119 R CA 1.697 57.776 56.100 -0.033 0.000 0.951 119 R CB -0.162 30.122 30.300 -0.027 0.000 0.851 119 R HN 0.268 nan 8.270 nan 0.000 0.434 120 M N 0.362 119.922 119.600 -0.066 0.000 2.117 120 M HA -0.181 4.298 4.480 -0.001 0.000 0.262 120 M C 2.219 178.428 176.300 -0.152 0.000 1.065 120 M CA 1.574 56.813 55.300 -0.102 0.000 1.114 120 M CB -0.176 32.380 32.600 -0.072 0.000 1.361 120 M HN 0.176 nan 8.290 nan 0.000 0.408 121 L N -0.530 120.632 121.223 -0.102 0.000 2.046 121 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 121 L C 2.626 179.441 176.870 -0.092 0.000 1.077 121 L CA 1.455 56.260 54.840 -0.057 0.000 0.747 121 L CB -0.719 41.313 42.059 -0.044 0.000 0.896 121 L HN 0.402 nan 8.230 nan 0.000 0.432 122 Q N -0.111 119.648 119.800 -0.069 0.000 2.170 122 Q HA -0.239 4.101 4.340 -0.001 0.000 0.203 122 Q C 2.016 177.946 176.000 -0.116 0.000 0.976 122 Q CA 1.407 57.178 55.803 -0.054 0.000 0.858 122 Q CB 0.111 28.832 28.738 -0.028 0.000 0.907 122 Q HN 0.552 nan 8.270 nan 0.000 0.433 123 Q N -0.283 119.414 119.800 -0.172 0.000 2.403 123 Q HA 0.011 4.350 4.340 -0.001 0.000 0.203 123 Q C -0.406 175.374 176.000 -0.368 0.000 0.932 123 Q CA 0.239 55.918 55.803 -0.208 0.000 0.945 123 Q CB 0.473 29.109 28.738 -0.169 0.000 1.045 123 Q HN 0.207 nan 8.270 nan 0.000 0.511 124 K N 0.341 120.374 120.400 -0.612 0.000 3.192 124 K HA -0.185 4.135 4.320 -0.001 0.000 0.278 124 K C -0.663 175.137 176.600 -1.332 0.000 1.164 124 K CA 0.491 55.984 56.287 -1.324 0.000 0.816 124 K CB -1.334 30.681 32.500 -0.808 0.000 1.256 124 K HN 0.249 nan 8.250 nan 0.000 0.497 125 R N 0.395 120.417 120.500 -0.797 0.000 3.570 125 R HA 0.098 4.438 4.340 -0.001 0.000 0.233 125 R C 0.764 176.915 176.300 -0.248 0.000 1.492 125 R CA -0.335 55.499 56.100 -0.444 0.000 1.504 125 R CB -0.176 29.982 30.300 -0.236 0.000 1.314 125 R HN 0.282 nan 8.270 nan 0.000 0.687 126 W N 0.840 122.143 121.300 0.005 0.000 2.315 126 W HA -0.236 4.424 4.660 0.000 0.000 0.323 126 W C 1.296 177.829 176.519 0.024 0.000 1.233 126 W CA 0.574 57.931 57.345 0.021 0.000 1.267 126 W CB -0.131 29.350 29.460 0.034 0.000 1.160 126 W HN 0.349 nan 8.180 nan 0.000 0.474 127 D N 0.066 120.609 120.400 0.238 0.000 2.144 127 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 127 D C 1.808 178.160 176.300 0.087 0.000 0.984 127 D CA 1.580 55.666 54.000 0.143 0.000 0.834 127 D CB -0.540 40.320 40.800 0.099 0.000 0.955 127 D HN 0.316 nan 8.370 nan 0.000 0.465 128 E N 0.498 120.726 120.200 0.048 0.000 2.072 128 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 128 E C 2.114 178.731 176.600 0.028 0.000 0.985 128 E CA 0.966 57.376 56.400 0.017 0.000 0.801 128 E CB -0.086 29.603 29.700 -0.018 0.000 0.750 128 E HN 0.215 nan 8.360 nan 0.000 0.452 129 A N 1.663 124.510 122.820 0.044 0.000 1.902 129 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 129 A C 2.427 180.063 177.584 0.087 0.000 1.181 129 A CA 1.702 53.768 52.037 0.048 0.000 0.623 129 A CB -0.722 18.306 19.000 0.045 0.000 0.818 129 A HN 0.293 nan 8.150 nan 0.000 0.443 130 A N -0.096 122.800 122.820 0.126 0.000 1.908 130 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 130 A C 2.414 180.042 177.584 0.073 0.000 1.181 130 A CA 2.396 54.516 52.037 0.137 0.000 0.627 130 A CB -1.291 17.797 19.000 0.147 0.000 0.818 130 A HN 1.269 nan 8.150 nan 0.000 0.445 131 V N -0.471 119.466 119.914 0.039 0.000 2.427 131 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 131 V C 1.969 178.056 176.094 -0.012 0.000 1.051 131 V CA 2.521 64.816 62.300 -0.009 0.000 1.048 131 V CB -0.985 30.828 31.823 -0.017 0.000 0.666 131 V HN 0.670 nan 8.190 nan 0.000 0.456 132 N N 0.461 119.173 118.700 0.020 0.000 2.142 132 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 132 N C 1.887 177.447 175.510 0.083 0.000 1.023 132 N CA 2.012 55.078 53.050 0.027 0.000 0.852 132 N CB -0.210 38.293 38.487 0.026 0.000 0.998 132 N HN 0.593 nan 8.380 nan 0.000 0.424 133 L N 0.858 122.181 121.223 0.165 0.000 2.127 133 L HA -0.117 4.223 4.340 -0.001 0.000 0.211 133 L C 2.482 179.553 176.870 0.334 0.000 1.089 133 L CA 1.170 56.232 54.840 0.370 0.000 0.757 133 L CB -0.358 41.976 42.059 0.458 0.000 0.899 133 L HN 0.176 nan 8.230 nan 0.000 0.434 134 A N -0.517 122.324 122.820 0.035 0.000 2.119 134 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 134 A C 1.289 178.722 177.584 -0.251 0.000 1.153 134 A CA 0.698 52.519 52.037 -0.359 0.000 0.692 134 A CB -0.242 18.322 19.000 -0.727 0.000 0.799 134 A HN 0.272 nan 8.150 nan 0.000 0.458 135 K N 1.799 122.161 120.400 -0.064 0.000 2.502 135 K HA 0.241 4.560 4.320 -0.001 0.000 0.244 135 K C -0.595 176.020 176.600 0.025 0.000 1.249 135 K CA 0.208 56.476 56.287 -0.033 0.000 1.193 135 K CB -0.151 32.324 32.500 -0.043 0.000 1.674 135 K HN 0.492 nan 8.250 nan 0.000 0.302 136 S N -1.080 114.694 115.700 0.123 0.000 2.570 136 S HA 0.284 4.753 4.470 -0.001 0.000 0.270 136 S C 0.583 175.333 174.600 0.249 0.000 1.149 136 S CA -1.152 57.157 58.200 0.181 0.000 0.837 136 S CB 2.138 65.564 63.200 0.377 0.000 1.124 136 S HN 0.479 nan 8.310 nan 0.000 0.465 137 R N -0.090 120.540 120.500 0.216 0.000 2.091 137 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 137 R C 1.855 178.338 176.300 0.306 0.000 1.136 137 R CA 2.065 58.292 56.100 0.212 0.000 0.959 137 R CB -0.510 29.890 30.300 0.167 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.437 138 W N 0.786 122.212 121.300 0.210 0.000 2.302 138 W HA -0.328 4.332 4.660 0.000 0.000 0.320 138 W C 1.928 178.575 176.519 0.214 0.000 1.241 138 W CA 2.045 59.528 57.345 0.230 0.000 1.264 138 W CB -1.087 28.580 29.460 0.345 0.000 1.154 138 W HN 0.220 nan 8.180 nan 0.000 0.483 139 Y N 1.736 122.035 120.300 -0.003 0.000 2.181 139 Y HA -0.277 4.272 4.550 -0.001 0.000 0.288 139 Y C 2.428 178.237 175.900 -0.150 0.000 1.146 139 Y CA 2.666 60.591 58.100 -0.291 0.000 1.164 139 Y CB -0.930 37.457 38.460 -0.121 0.000 0.982 139 Y HN -0.020 nan 8.280 nan 0.000 0.515 140 N N -0.237 118.539 118.700 0.127 0.000 2.244 140 N HA -0.161 4.579 4.740 -0.001 0.000 0.183 140 N C 1.589 177.074 175.510 -0.041 0.000 1.016 140 N CA 1.342 54.419 53.050 0.045 0.000 0.866 140 N CB -0.126 38.433 38.487 0.121 0.000 0.980 140 N HN 0.542 nan 8.380 nan 0.000 0.430 141 Q N -0.129 119.668 119.800 -0.005 0.000 2.163 141 Q HA 0.013 4.352 4.340 -0.001 0.000 0.198 141 Q C 0.683 176.646 176.000 -0.062 0.000 0.954 141 Q CA 0.942 56.740 55.803 -0.007 0.000 0.851 141 Q CB 0.017 28.790 28.738 0.059 0.000 0.928 141 Q HN 0.396 nan 8.270 nan 0.000 0.459 142 T N -1.691 112.786 114.554 -0.128 0.000 3.466 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.297 142 T C -2.348 172.137 174.700 -0.358 0.000 1.640 142 T CA -1.620 60.378 62.100 -0.170 0.000 1.631 142 T CB 1.273 70.108 68.868 -0.055 0.000 0.928 142 T HN -0.120 nan 8.240 nan 0.000 0.688 143 P HA -0.108 nan 4.420 nan 0.000 0.215 143 P C 1.140 178.155 177.300 -0.474 0.000 1.153 143 P CA 1.201 63.910 63.100 -0.651 0.000 0.853 143 P CB 0.087 31.438 31.700 -0.582 0.000 0.788 144 N N -0.723 117.803 118.700 -0.289 0.000 2.142 144 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 144 N C 2.136 177.534 175.510 -0.186 0.000 1.023 144 N CA 0.484 53.409 53.050 -0.208 0.000 0.852 144 N CB -0.285 38.116 38.487 -0.144 0.000 0.998 144 N HN 0.037 nan 8.380 nan 0.000 0.424 145 R N 1.048 121.452 120.500 -0.160 0.000 2.075 145 R HA -0.011 4.328 4.340 -0.001 0.000 0.232 145 R C 2.102 178.329 176.300 -0.121 0.000 1.126 145 R CA 1.208 57.263 56.100 -0.075 0.000 0.963 145 R CB -0.205 30.110 30.300 0.026 0.000 0.858 145 R HN 0.177 nan 8.270 nan 0.000 0.435 146 A N 2.273 124.861 122.820 -0.387 0.000 1.908 146 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 146 A C 1.954 179.400 177.584 -0.231 0.000 1.181 146 A CA 1.754 53.385 52.037 -0.677 0.000 0.627 146 A CB -0.356 17.866 19.000 -1.296 0.000 0.818 146 A HN 0.344 nan 8.150 nan 0.000 0.445 147 K N -0.055 120.243 120.400 -0.169 0.000 2.063 147 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 147 K C 2.027 178.622 176.600 -0.009 0.000 1.048 147 K CA 1.401 57.678 56.287 -0.017 0.000 0.928 147 K CB -0.433 32.050 32.500 -0.029 0.000 0.713 147 K HN 0.483 nan 8.250 nan 0.000 0.442 148 R N 0.897 121.353 120.500 -0.073 0.000 2.083 148 R HA -0.079 4.260 4.340 -0.001 0.000 0.237 148 R C 2.519 178.864 176.300 0.075 0.000 1.137 148 R CA 1.416 57.444 56.100 -0.119 0.000 0.951 148 R CB -0.548 29.524 30.300 -0.380 0.000 0.851 148 R HN -0.000 nan 8.270 nan 0.000 0.434 149 V N 1.227 121.246 119.914 0.174 0.000 2.358 149 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 149 V C 2.260 178.480 176.094 0.210 0.000 1.047 149 V CA 1.617 64.052 62.300 0.225 0.000 1.035 149 V CB -0.362 31.715 31.823 0.423 0.000 0.658 149 V HN 0.270 nan 8.190 nan 0.000 0.452 150 I N 0.054 120.815 120.570 0.318 0.000 2.226 150 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 150 I C 2.541 178.798 176.117 0.235 0.000 1.100 150 I CA 1.836 63.364 61.300 0.379 0.000 1.374 150 I CB -0.570 37.615 38.000 0.308 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N -0.114 114.515 114.554 0.126 0.000 2.833 151 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 151 T C 1.862 176.566 174.700 0.006 0.000 1.054 151 T CA 1.930 64.067 62.100 0.061 0.000 1.135 151 T CB -0.294 68.588 68.868 0.024 0.000 0.869 151 T HN 0.386 nan 8.240 nan 0.000 0.466 152 T N 1.319 115.856 114.554 -0.027 0.000 2.777 152 T HA 0.046 4.395 4.350 -0.001 0.000 0.266 152 T C 1.581 176.126 174.700 -0.258 0.000 1.040 152 T CA 0.885 62.872 62.100 -0.188 0.000 1.141 152 T CB -0.471 68.261 68.868 -0.227 0.000 0.868 152 T HN 0.388 nan 8.240 nan 0.000 0.444 153 F N 1.031 120.924 119.950 -0.095 0.000 2.186 153 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 153 F C 2.792 178.456 175.800 -0.226 0.000 1.090 153 F CA 0.777 58.695 58.000 -0.136 0.000 1.307 153 F CB -0.080 38.952 39.000 0.053 0.000 1.019 153 F HN -0.052 nan 8.300 nan 0.000 0.489 154 R N 0.095 120.658 120.500 0.105 0.000 2.092 154 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 154 R C 2.076 178.288 176.300 -0.146 0.000 1.119 154 R CA 1.959 58.091 56.100 0.054 0.000 0.970 154 R CB -0.328 30.038 30.300 0.110 0.000 0.864 154 R HN 0.359 nan 8.270 nan 0.000 0.440 155 T N -4.887 109.555 114.554 -0.186 0.000 3.015 155 T HA 0.204 4.553 4.350 -0.001 0.000 0.250 155 T C 1.307 175.817 174.700 -0.317 0.000 1.057 155 T CA 0.513 62.489 62.100 -0.207 0.000 1.066 155 T CB 0.798 69.594 68.868 -0.119 0.000 0.959 155 T HN 0.350 nan 8.240 nan 0.000 0.488 156 G N 2.238 110.790 108.800 -0.413 0.000 2.155 156 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.257 156 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.257 156 G C 0.080 174.742 174.900 -0.397 0.000 0.983 156 G CA 0.596 45.426 45.100 -0.450 0.000 0.676 156 G HN 1.088 nan 8.290 nan 0.000 0.528 157 I N -5.969 114.394 120.570 -0.345 0.000 3.206 157 I HA 0.785 4.955 4.170 -0.001 0.000 0.313 157 I C 0.741 176.681 176.117 -0.295 0.000 1.103 157 I CA -2.238 58.891 61.300 -0.285 0.000 0.985 157 I CB 1.021 38.958 38.000 -0.105 0.000 1.240 157 I HN -0.102 nan 8.210 nan 0.000 0.464 158 W N 0.334 121.632 121.300 -0.003 0.000 3.330 158 W HA 0.182 4.841 4.660 -0.001 0.000 0.348 158 W C 1.116 177.689 176.519 0.090 0.000 1.205 158 W CA -0.248 57.127 57.345 0.050 0.000 1.841 158 W CB 0.023 29.497 29.460 0.022 0.000 1.084 158 W HN 0.527 nan 8.180 nan 0.000 0.665 159 D N 0.818 121.346 120.400 0.213 0.000 2.190 159 D HA -0.215 4.424 4.640 -0.001 0.000 0.200 159 D C 2.222 178.592 176.300 0.117 0.000 0.992 159 D CA 1.660 55.746 54.000 0.143 0.000 0.854 159 D CB -0.557 40.285 40.800 0.070 0.000 0.936 159 D HN 0.166 nan 8.370 nan 0.000 0.462 160 A N -0.738 122.146 122.820 0.106 0.000 2.172 160 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 160 A C 1.283 178.755 177.584 -0.186 0.000 1.154 160 A CA 0.832 52.838 52.037 -0.052 0.000 0.701 160 A CB -0.524 18.404 19.000 -0.120 0.000 0.789 160 A HN 0.297 nan 8.150 nan 0.000 0.465 161 Y N -0.661 119.708 120.300 0.116 0.000 2.444 161 Y HA 0.248 4.797 4.550 -0.001 0.000 0.249 161 Y C 1.010 176.939 175.900 0.048 0.000 1.134 161 Y CA -0.038 58.117 58.100 0.093 0.000 1.261 161 Y CB 0.372 38.920 38.460 0.147 0.000 1.143 161 Y HN 0.118 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.500 120.400 0.166 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.095 0.000 0.838 162 K CB 0.000 32.557 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543