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 3n6y_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXAQAEVRI DGPIEYGVFE SRXXXXXXXX DATA SEQUENCE XXXXXSEQNI QQTTEVPAKL GTKFGXRYQL SGKQEGDTPL TLLYLTPGVV DATA SEQUENCE TPDGQRHDKF EVVQKLVPGA PTDVXAYEFT EPHEVVKGEW RLXVFQGDRL DATA SEQUENCE LAEKSFDVR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 0 G C 0.000 174.905 174.900 0.008 0.000 0.946 0 G CA 0.000 45.105 45.100 0.008 0.000 0.502 24 Q N 0.542 120.349 119.800 0.010 0.000 2.315 24 Q HA 0.437 4.780 4.340 0.004 0.000 0.289 24 Q C -0.014 175.994 176.000 0.013 0.000 1.044 24 Q CA 0.982 56.792 55.803 0.012 0.000 0.920 24 Q CB 0.479 29.224 28.738 0.012 0.000 1.214 24 Q HN 1.784 nan 8.270 nan 0.000 0.392 25 A N 2.687 125.516 122.820 0.015 0.000 2.515 25 A HA 0.638 4.960 4.320 0.004 0.000 0.298 25 A C -0.963 176.632 177.584 0.019 0.000 1.059 25 A CA -0.196 51.851 52.037 0.016 0.000 0.698 25 A CB 1.365 20.374 19.000 0.016 0.000 1.289 25 A HN 0.844 nan 8.150 nan 0.000 0.404 26 E N 0.310 120.522 120.200 0.019 0.000 2.360 26 E HA 0.491 4.844 4.350 0.004 0.000 0.269 26 E C -0.268 176.348 176.600 0.027 0.000 1.022 26 E CA -0.342 56.072 56.400 0.022 0.000 0.887 26 E CB 0.687 30.399 29.700 0.020 0.000 0.990 26 E HN 1.152 nan 8.360 nan 0.000 0.426 27 V N 4.218 124.151 119.914 0.032 0.000 2.470 27 V HA 0.433 4.556 4.120 0.004 0.000 0.276 27 V C 0.417 176.534 176.094 0.038 0.000 1.040 27 V CA 0.082 62.407 62.300 0.041 0.000 1.008 27 V CB 0.102 31.955 31.823 0.050 0.000 0.990 27 V HN 0.802 nan 8.190 nan 0.000 0.477 28 R N 4.076 124.601 120.500 0.041 0.000 2.725 28 R HA 0.544 4.887 4.340 0.004 0.000 0.277 28 R C -0.998 175.332 176.300 0.050 0.000 0.987 28 R CA -1.040 55.080 56.100 0.033 0.000 0.901 28 R CB 2.083 32.397 30.300 0.024 0.000 1.207 28 R HN 0.456 nan 8.270 nan 0.000 0.463 29 I N 1.869 122.461 120.570 0.038 0.000 2.683 29 I HA -0.058 4.115 4.170 0.004 0.000 0.286 29 I C 0.151 176.300 176.117 0.053 0.000 1.175 29 I CA 0.929 62.264 61.300 0.059 0.000 1.429 29 I CB 0.219 38.228 38.000 0.015 0.000 1.371 29 I HN 0.595 nan 8.210 nan 0.000 0.569 30 D N 5.541 125.984 120.400 0.072 0.000 2.469 30 D HA 0.465 5.108 4.640 0.004 0.000 0.251 30 D C 0.158 176.490 176.300 0.053 0.000 1.173 30 D CA 0.222 54.252 54.000 0.051 0.000 0.882 30 D CB 1.517 42.344 40.800 0.045 0.000 1.129 30 D HN 0.835 nan 8.370 nan 0.000 0.549 31 G N 4.135 112.960 108.800 0.041 0.000 2.698 31 G HA2 -0.188 3.775 3.960 0.004 0.000 0.225 31 G HA3 -0.188 3.775 3.960 0.004 0.000 0.225 31 G C -2.596 172.335 174.900 0.052 0.000 1.345 31 G CA -1.037 44.087 45.100 0.039 0.000 0.871 31 G HN 0.450 nan 8.290 nan 0.000 0.540 32 P HA 0.489 nan 4.420 nan 0.000 0.269 32 P C 0.047 177.404 177.300 0.095 0.000 1.209 32 P CA -0.214 62.923 63.100 0.061 0.000 0.776 32 P CB 0.410 32.138 31.700 0.047 0.000 0.876 33 I N 2.005 122.644 120.570 0.115 0.000 2.371 33 I HA 0.118 4.291 4.170 0.004 0.000 0.290 33 I C 0.967 177.204 176.117 0.201 0.000 1.028 33 I CA -0.167 61.235 61.300 0.169 0.000 1.345 33 I CB 0.399 38.477 38.000 0.130 0.000 1.407 33 I HN 0.267 nan 8.210 nan 0.000 0.501 34 E N 6.290 126.592 120.200 0.170 0.000 2.313 34 E HA 0.409 4.761 4.350 0.004 0.000 0.272 34 E C -1.382 175.343 176.600 0.208 0.000 1.038 34 E CA -0.421 56.026 56.400 0.079 0.000 0.863 34 E CB 1.216 30.901 29.700 -0.025 0.000 1.060 34 E HN 0.501 nan 8.360 nan 0.000 0.402 35 Y N -0.665 119.683 120.300 0.081 0.000 2.581 35 Y HA 0.723 5.276 4.550 0.004 0.000 0.337 35 Y C 0.005 176.031 175.900 0.210 0.000 1.108 35 Y CA -0.493 57.729 58.100 0.205 0.000 1.033 35 Y CB 1.429 40.018 38.460 0.215 0.000 1.318 35 Y HN 0.697 nan 8.280 nan 0.000 0.459 36 G N 0.369 109.462 108.800 0.488 0.000 2.247 36 G HA2 0.221 4.184 3.960 0.004 0.000 0.229 36 G HA3 0.221 4.184 3.960 0.004 0.000 0.229 36 G C -2.161 172.885 174.900 0.244 0.000 1.345 36 G CA -0.440 44.865 45.100 0.342 0.000 1.100 36 G HN 0.924 nan 8.290 nan 0.000 0.473 37 V N 1.246 121.238 119.914 0.131 0.000 2.407 37 V HA 0.575 4.698 4.120 0.004 0.000 0.278 37 V C -0.293 175.863 176.094 0.103 0.000 1.037 37 V CA -0.366 62.027 62.300 0.154 0.000 0.900 37 V CB 0.856 32.732 31.823 0.088 0.000 0.983 37 V HN 0.475 nan 8.190 nan 0.000 0.459 38 F N 3.145 123.084 119.950 -0.018 0.000 2.427 38 F HA 0.342 4.871 4.527 0.004 0.000 0.352 38 F C 0.942 176.723 175.800 -0.033 0.000 1.100 38 F CA -0.284 57.697 58.000 -0.032 0.000 1.191 38 F CB 0.573 39.541 39.000 -0.055 0.000 1.128 38 F HN 0.486 nan 8.300 nan 0.000 0.533 39 E N 1.634 121.889 120.200 0.093 0.000 2.166 39 E HA 0.480 4.832 4.350 0.004 0.000 0.275 39 E C -0.768 175.863 176.600 0.052 0.000 0.941 39 E CA -0.688 55.741 56.400 0.049 0.000 0.784 39 E CB 1.637 31.339 29.700 0.004 0.000 1.115 39 E HN 0.579 nan 8.360 nan 0.000 0.399 40 S N 3.179 118.901 115.700 0.036 0.000 2.600 40 S HA 0.693 5.165 4.470 0.004 0.000 0.300 40 S C -0.185 174.421 174.600 0.010 0.000 1.087 40 S CA -1.044 57.170 58.200 0.023 0.000 0.965 40 S CB 2.243 65.451 63.200 0.014 0.000 1.089 40 S HN 0.406 nan 8.310 nan 0.000 0.496 56 E N 0.740 120.938 120.200 -0.003 0.000 2.392 56 E HA 0.364 4.717 4.350 0.004 0.000 0.259 56 E C -0.141 176.462 176.600 0.005 0.000 1.108 56 E CA -0.283 56.119 56.400 0.004 0.000 0.916 56 E CB 0.156 29.854 29.700 -0.004 0.000 0.989 56 E HN 0.559 nan 8.360 nan 0.000 0.432 57 Q N 0.974 120.792 119.800 0.030 0.000 2.296 57 Q HA 0.177 4.520 4.340 0.004 0.000 0.262 57 Q C -0.273 175.695 176.000 -0.053 0.000 0.981 57 Q CA -0.396 55.426 55.803 0.032 0.000 0.905 57 Q CB 0.698 29.531 28.738 0.158 0.000 1.186 57 Q HN 0.669 nan 8.270 nan 0.000 0.399 58 N N 2.352 121.013 118.700 -0.066 0.000 2.479 58 N HA 0.121 4.863 4.740 0.004 0.000 0.257 58 N C -1.205 174.184 175.510 -0.201 0.000 1.232 58 N CA 0.268 53.251 53.050 -0.113 0.000 0.920 58 N CB 0.541 38.983 38.487 -0.075 0.000 1.105 58 N HN 0.425 nan 8.380 nan 0.000 0.444 59 I N 1.840 122.247 120.570 -0.272 0.000 2.389 59 I HA 0.160 4.332 4.170 0.004 0.000 0.288 59 I C 0.092 176.083 176.117 -0.210 0.000 0.999 59 I CA -0.739 60.350 61.300 -0.353 0.000 1.129 59 I CB 1.685 39.361 38.000 -0.539 0.000 1.288 59 I HN 0.492 nan 8.210 nan 0.000 0.444 60 Q N 7.445 127.160 119.800 -0.142 0.000 2.323 60 Q HA 0.145 4.488 4.340 0.004 0.000 0.257 60 Q C -0.403 175.527 176.000 -0.116 0.000 1.022 60 Q CA -0.424 55.321 55.803 -0.097 0.000 0.919 60 Q CB 1.004 29.717 28.738 -0.042 0.000 1.220 60 Q HN 0.607 nan 8.270 nan 0.000 0.427 61 Q N 3.352 123.047 119.800 -0.175 0.000 2.281 61 Q HA 0.157 4.500 4.340 0.004 0.000 0.267 61 Q C -1.182 174.728 176.000 -0.150 0.000 1.053 61 Q CA 0.449 56.062 55.803 -0.317 0.000 0.905 61 Q CB 0.783 29.280 28.738 -0.401 0.000 1.195 61 Q HN 0.714 nan 8.270 nan 0.000 0.398 62 T N 1.137 115.687 114.554 -0.006 0.000 2.827 62 T HA 0.212 4.564 4.350 0.004 0.000 0.328 62 T C 0.149 175.111 174.700 0.437 0.000 1.598 62 T CA 0.021 62.241 62.100 0.200 0.000 1.043 62 T CB 1.220 70.166 68.868 0.131 0.000 1.447 62 T HN 0.625 nan 8.240 nan 0.000 0.491 63 T N -0.364 114.375 114.554 0.309 0.000 3.069 63 T HA 0.365 4.718 4.350 0.004 0.000 0.252 63 T C 0.045 174.884 174.700 0.230 0.000 1.053 63 T CA -0.166 62.062 62.100 0.214 0.000 0.964 63 T CB 0.162 69.009 68.868 -0.034 0.000 1.005 63 T HN 0.420 nan 8.240 nan 0.000 0.532 64 E N 1.842 122.150 120.200 0.180 0.000 2.092 64 E HA 0.493 4.845 4.350 0.004 0.000 0.271 64 E C -1.132 175.511 176.600 0.070 0.000 0.919 64 E CA -0.416 56.047 56.400 0.106 0.000 0.760 64 E CB 2.221 31.966 29.700 0.074 0.000 1.106 64 E HN 0.146 nan 8.360 nan 0.000 0.408 65 V N 5.415 125.329 119.914 -0.001 0.000 2.448 65 V HA 0.295 4.418 4.120 0.004 0.000 0.295 65 V C -2.259 173.815 176.094 -0.033 0.000 1.025 65 V CA -2.260 59.977 62.300 -0.106 0.000 0.859 65 V CB 1.857 33.399 31.823 -0.468 0.000 0.988 65 V HN 0.440 nan 8.190 nan 0.000 0.431 66 P HA 0.180 nan 4.420 nan 0.000 0.271 66 P C -0.302 177.082 177.300 0.140 0.000 1.216 66 P CA -0.128 63.010 63.100 0.064 0.000 0.771 66 P CB 0.687 32.424 31.700 0.063 0.000 0.864 67 A N 4.243 127.111 122.820 0.080 0.000 3.063 67 A HA 0.180 4.502 4.320 0.004 0.000 0.263 67 A C 0.167 177.749 177.584 -0.005 0.000 1.736 67 A CA 0.139 52.177 52.037 0.001 0.000 1.408 67 A CB -0.942 18.029 19.000 -0.048 0.000 1.108 67 A HN 0.406 nan 8.150 nan 0.000 0.621 68 K N 0.989 121.459 120.400 0.115 0.000 2.482 68 K HA 0.457 4.780 4.320 0.004 0.000 0.251 68 K C -0.770 175.944 176.600 0.190 0.000 0.936 68 K CA -0.677 55.671 56.287 0.102 0.000 0.791 68 K CB 2.246 34.798 32.500 0.087 0.000 1.213 68 K HN 0.451 nan 8.250 nan 0.000 0.428 69 L N 1.654 122.939 121.223 0.103 0.000 2.559 69 L HA -0.093 4.250 4.340 0.004 0.000 0.282 69 L C 1.323 178.255 176.870 0.105 0.000 1.232 69 L CA 1.478 56.387 54.840 0.115 0.000 0.885 69 L CB 0.061 42.146 42.059 0.043 0.000 1.131 69 L HN 1.145 nan 8.230 nan 0.000 0.498 70 G N 1.825 110.679 108.800 0.091 0.000 2.195 70 G HA2 -0.248 3.715 3.960 0.004 0.000 0.246 70 G HA3 -0.248 3.715 3.960 0.004 0.000 0.246 70 G C 0.369 175.276 174.900 0.011 0.000 0.984 70 G CA 0.113 45.228 45.100 0.026 0.000 0.633 70 G HN 0.557 nan 8.290 nan 0.000 0.525 71 T N 1.531 116.120 114.554 0.058 0.000 2.814 71 T HA 0.465 4.817 4.350 0.004 0.000 0.297 71 T C 0.181 174.784 174.700 -0.162 0.000 0.956 71 T CA 0.432 62.529 62.100 -0.005 0.000 1.123 71 T CB 1.555 70.466 68.868 0.071 0.000 0.902 71 T HN 0.474 nan 8.240 nan 0.000 0.528 72 K N 3.869 124.198 120.400 -0.117 0.000 2.244 72 K HA 0.570 4.892 4.320 0.004 0.000 0.260 72 K C -1.095 175.477 176.600 -0.047 0.000 0.951 72 K CA -0.809 55.341 56.287 -0.229 0.000 0.826 72 K CB 0.676 33.006 32.500 -0.284 0.000 1.108 72 K HN 0.566 nan 8.250 nan 0.000 0.433 73 F N 0.551 120.301 119.950 -0.333 0.000 2.643 73 F HA 0.867 5.398 4.527 0.006 0.000 0.314 73 F C -0.293 175.366 175.800 -0.236 0.000 1.096 73 F CA -0.570 57.285 58.000 -0.240 0.000 0.953 73 F CB 1.600 40.261 39.000 -0.565 0.000 1.345 73 F HN 0.697 nan 8.300 nan 0.000 0.468 77 Y N -0.233 120.109 120.300 0.069 0.000 2.670 77 Y HA 0.509 5.061 4.550 0.004 0.000 0.334 77 Y C -1.648 174.273 175.900 0.034 0.000 1.185 77 Y CA -1.153 56.975 58.100 0.047 0.000 1.053 77 Y CB 1.403 39.891 38.460 0.046 0.000 1.298 77 Y HN 0.474 nan 8.280 nan 0.000 0.459 78 Q N 1.791 121.662 119.800 0.118 0.000 2.333 78 Q HA 0.705 5.047 4.340 0.004 0.000 0.267 78 Q C -1.557 174.523 176.000 0.133 0.000 1.012 78 Q CA -0.857 54.972 55.803 0.044 0.000 0.824 78 Q CB 2.986 31.744 28.738 0.034 0.000 1.290 78 Q HN 0.651 nan 8.270 nan 0.000 0.449 79 L N 1.855 123.131 121.223 0.088 0.000 2.333 79 L HA 0.487 4.829 4.340 0.004 0.000 0.280 79 L C -0.036 176.869 176.870 0.057 0.000 1.004 79 L CA -0.711 54.194 54.840 0.108 0.000 0.820 79 L CB 1.818 43.956 42.059 0.132 0.000 1.247 79 L HN 0.676 nan 8.230 nan 0.000 0.416 80 S N 0.632 116.363 115.700 0.052 0.000 2.646 80 S HA 0.693 5.165 4.470 0.004 0.000 0.276 80 S C 0.942 175.563 174.600 0.035 0.000 1.222 80 S CA 0.137 58.358 58.200 0.035 0.000 1.014 80 S CB 1.657 64.874 63.200 0.029 0.000 0.991 80 S HN 1.049 nan 8.310 nan 0.000 0.533 81 G N 0.668 109.484 108.800 0.027 0.000 2.179 81 G HA2 -0.240 3.723 3.960 0.004 0.000 0.260 81 G HA3 -0.240 3.723 3.960 0.004 0.000 0.260 81 G C -0.137 174.779 174.900 0.027 0.000 0.977 81 G CA 0.110 45.225 45.100 0.025 0.000 0.641 81 G HN 0.791 nan 8.290 nan 0.000 0.533 82 K N 0.741 121.158 120.400 0.029 0.000 2.416 82 K HA 0.385 4.708 4.320 0.004 0.000 0.283 82 K C 0.537 177.150 176.600 0.022 0.000 1.037 82 K CA 0.535 56.839 56.287 0.029 0.000 0.995 82 K CB 0.420 32.937 32.500 0.028 0.000 0.938 82 K HN 0.526 nan 8.250 nan 0.000 0.475 83 Q N 1.256 121.069 119.800 0.023 0.000 2.495 83 Q HA 0.129 4.471 4.340 0.004 0.000 0.287 83 Q C 0.310 176.322 176.000 0.019 0.000 1.078 83 Q CA -0.882 54.932 55.803 0.019 0.000 0.793 83 Q CB 1.791 30.540 28.738 0.018 0.000 1.459 83 Q HN 0.405 nan 8.270 nan 0.000 0.422 84 E N 0.380 120.590 120.200 0.016 0.000 2.150 84 E HA -0.096 4.257 4.350 0.004 0.000 0.193 84 E C 1.318 177.929 176.600 0.018 0.000 0.985 84 E CA 1.355 57.764 56.400 0.016 0.000 0.814 84 E CB -0.091 29.617 29.700 0.012 0.000 0.752 84 E HN 0.868 nan 8.360 nan 0.000 0.466 85 G N 1.196 110.006 108.800 0.017 0.000 3.233 85 G HA2 -0.036 3.927 3.960 0.004 0.000 0.227 85 G HA3 -0.036 3.927 3.960 0.004 0.000 0.227 85 G C 0.037 174.950 174.900 0.021 0.000 1.175 85 G CA -0.289 44.822 45.100 0.018 0.000 0.781 85 G HN 0.017 nan 8.290 nan 0.000 0.542 86 D N 0.880 121.294 120.400 0.025 0.000 2.339 86 D HA 0.254 4.897 4.640 0.004 0.000 0.245 86 D C 0.523 176.843 176.300 0.033 0.000 1.115 86 D CA 0.218 54.236 54.000 0.029 0.000 0.917 86 D CB 0.961 41.781 40.800 0.033 0.000 1.192 86 D HN -0.149 nan 8.370 nan 0.000 0.428 87 T N 3.742 118.317 114.554 0.036 0.000 2.871 87 T HA 0.118 4.471 4.350 0.004 0.000 0.296 87 T C -1.892 172.838 174.700 0.051 0.000 0.998 87 T CA -0.737 61.387 62.100 0.041 0.000 1.162 87 T CB 0.383 69.277 68.868 0.043 0.000 0.947 87 T HN 0.283 nan 8.240 nan 0.000 0.536 88 P HA 0.171 nan 4.420 nan 0.000 0.274 88 P C -0.292 177.056 177.300 0.080 0.000 1.260 88 P CA -0.506 62.630 63.100 0.062 0.000 0.793 88 P CB 0.721 32.454 31.700 0.056 0.000 1.048 89 L N 0.199 121.478 121.223 0.094 0.000 2.395 89 L HA 0.286 4.629 4.340 0.004 0.000 0.269 89 L C 0.818 177.763 176.870 0.126 0.000 1.133 89 L CA -0.051 54.860 54.840 0.119 0.000 0.812 89 L CB 0.370 42.510 42.059 0.135 0.000 1.125 89 L HN 0.316 nan 8.230 nan 0.000 0.452 90 T N 4.001 118.649 114.554 0.158 0.000 2.772 90 T HA 0.467 4.820 4.350 0.004 0.000 0.288 90 T C -0.094 174.729 174.700 0.204 0.000 0.994 90 T CA -0.444 61.755 62.100 0.165 0.000 0.951 90 T CB 0.634 69.582 68.868 0.133 0.000 0.933 90 T HN 0.279 nan 8.240 nan 0.000 0.447 91 L N 4.493 125.819 121.223 0.172 0.000 2.255 91 L HA 0.492 4.834 4.340 0.004 0.000 0.289 91 L C -0.234 176.716 176.870 0.134 0.000 1.046 91 L CA -0.641 54.259 54.840 0.099 0.000 0.816 91 L CB 0.772 42.880 42.059 0.082 0.000 1.197 91 L HN 0.415 nan 8.230 nan 0.000 0.427 92 L N 4.538 125.833 121.223 0.119 0.000 2.277 92 L HA 0.402 4.745 4.340 0.004 0.000 0.284 92 L C -1.038 175.911 176.870 0.132 0.000 1.028 92 L CA -0.429 54.533 54.840 0.204 0.000 0.835 92 L CB 0.531 42.750 42.059 0.268 0.000 1.215 92 L HN 0.388 nan 8.230 nan 0.000 0.425 93 Y N 5.313 125.764 120.300 0.253 0.000 2.367 93 Y HA 0.396 4.948 4.550 0.004 0.000 0.342 93 Y C -0.078 175.918 175.900 0.160 0.000 0.979 93 Y CA -0.556 57.707 58.100 0.272 0.000 1.161 93 Y CB 0.893 39.593 38.460 0.399 0.000 1.155 93 Y HN 0.356 nan 8.280 nan 0.000 0.503 94 L N 4.394 125.755 121.223 0.231 0.000 2.289 94 L HA 0.565 4.908 4.340 0.004 0.000 0.285 94 L C 0.402 177.220 176.870 -0.087 0.000 1.049 94 L CA -0.556 54.317 54.840 0.055 0.000 0.804 94 L CB 1.425 43.515 42.059 0.052 0.000 1.195 94 L HN 0.697 nan 8.230 nan 0.000 0.428 95 T N -0.792 113.555 114.554 -0.345 0.000 2.926 95 T HA 0.503 4.856 4.350 0.004 0.000 0.289 95 T C -2.327 172.014 174.700 -0.598 0.000 1.054 95 T CA -1.917 59.666 62.100 -0.862 0.000 1.015 95 T CB 2.102 70.304 68.868 -1.110 0.000 1.167 95 T HN 0.258 nan 8.240 nan 0.000 0.526 96 P HA 0.288 nan 4.420 nan 0.000 0.245 96 P C 0.442 177.618 177.300 -0.207 0.000 1.212 96 P CA 0.537 63.454 63.100 -0.305 0.000 0.774 96 P CB -0.204 31.383 31.700 -0.187 0.000 0.999 97 G N -0.704 107.948 108.800 -0.248 0.000 2.768 97 G HA2 -0.063 3.900 3.960 0.004 0.000 0.666 97 G HA3 -0.063 3.900 3.960 0.004 0.000 0.666 97 G C -0.760 174.118 174.900 -0.038 0.000 1.162 97 G CA -0.955 44.064 45.100 -0.135 0.000 1.226 97 G HN 0.025 nan 8.290 nan 0.000 0.535 98 V N 2.515 122.443 119.914 0.023 0.000 2.408 98 V HA 0.458 4.581 4.120 0.004 0.000 0.267 98 V C 0.836 177.093 176.094 0.272 0.000 1.047 98 V CA -0.581 61.858 62.300 0.233 0.000 0.937 98 V CB 1.575 33.660 31.823 0.437 0.000 0.999 98 V HN 0.684 nan 8.190 nan 0.000 0.472 99 V N 5.391 125.437 119.914 0.221 0.000 2.333 99 V HA 0.314 4.436 4.120 0.004 0.000 0.274 99 V C 0.705 176.858 176.094 0.097 0.000 1.028 99 V CA -0.529 61.860 62.300 0.148 0.000 0.851 99 V CB 1.401 33.264 31.823 0.066 0.000 1.000 99 V HN 1.010 nan 8.190 nan 0.000 0.456 100 T N 3.634 118.241 114.554 0.088 0.000 2.828 100 T HA 0.252 4.605 4.350 0.004 0.000 0.290 100 T C -1.748 172.819 174.700 -0.221 0.000 1.019 100 T CA -1.592 60.364 62.100 -0.239 0.000 1.031 100 T CB 0.952 69.818 68.868 -0.003 0.000 1.001 100 T HN 0.385 nan 8.240 nan 0.000 0.531 101 P HA -0.070 nan 4.420 nan 0.000 0.221 101 P C 1.036 178.303 177.300 -0.056 0.000 1.145 101 P CA 0.907 63.928 63.100 -0.132 0.000 0.795 101 P CB -0.124 31.517 31.700 -0.098 0.000 0.775 102 D N -1.629 118.748 120.400 -0.038 0.000 2.378 102 D HA 0.015 4.658 4.640 0.004 0.000 0.227 102 D C 1.473 177.768 176.300 -0.008 0.000 1.012 102 D CA 0.877 54.873 54.000 -0.007 0.000 0.905 102 D CB -1.003 39.806 40.800 0.015 0.000 0.895 102 D HN 0.228 nan 8.370 nan 0.000 0.532 103 G N -0.528 108.263 108.800 -0.015 0.000 2.175 103 G HA2 -0.275 3.687 3.960 0.004 0.000 0.244 103 G HA3 -0.275 3.687 3.960 0.004 0.000 0.244 103 G C 0.064 174.944 174.900 -0.033 0.000 0.982 103 G CA -0.016 45.072 45.100 -0.019 0.000 0.641 103 G HN 0.448 nan 8.290 nan 0.000 0.527 104 Q N 0.239 120.018 119.800 -0.036 0.000 2.288 104 Q HA 0.393 4.736 4.340 0.004 0.000 0.254 104 Q C 0.377 176.247 176.000 -0.218 0.000 0.932 104 Q CA -0.277 55.442 55.803 -0.139 0.000 0.902 104 Q CB 1.398 30.038 28.738 -0.164 0.000 1.203 104 Q HN 0.438 nan 8.270 nan 0.000 0.415 105 R N 2.441 122.779 120.500 -0.270 0.000 2.265 105 R HA 0.172 4.515 4.340 0.004 0.000 0.319 105 R C -0.761 175.275 176.300 -0.439 0.000 1.006 105 R CA -0.332 55.630 56.100 -0.229 0.000 0.880 105 R CB 0.608 30.829 30.300 -0.132 0.000 1.077 105 R HN 0.628 nan 8.270 nan 0.000 0.454 106 H N 4.416 123.401 119.070 -0.141 0.000 2.673 106 H HA 0.120 4.678 4.556 0.004 0.000 0.293 106 H C -0.470 174.596 175.328 -0.436 0.000 1.065 106 H CA -0.577 55.263 56.048 -0.348 0.000 1.236 106 H CB 1.410 30.873 29.762 -0.497 0.000 1.389 106 H HN 0.664 nan 8.280 nan 0.000 0.481 107 D N 1.729 121.962 120.400 -0.279 0.000 2.346 107 D HA -0.010 4.632 4.640 0.004 0.000 0.206 107 D C 0.663 176.796 176.300 -0.278 0.000 1.001 107 D CA 0.831 54.674 54.000 -0.261 0.000 0.871 107 D CB 1.444 42.139 40.800 -0.175 0.000 0.943 107 D HN 0.380 nan 8.370 nan 0.000 0.518 108 K N 0.025 120.240 120.400 -0.310 0.000 2.469 108 K HA 0.387 4.709 4.320 0.004 0.000 0.254 108 K C -1.678 174.710 176.600 -0.353 0.000 0.939 108 K CA -0.535 55.631 56.287 -0.201 0.000 0.812 108 K CB 1.769 34.232 32.500 -0.062 0.000 1.301 108 K HN -0.335 nan 8.250 nan 0.000 0.433 109 F N 1.394 121.458 119.950 0.190 0.000 2.508 109 F HA 0.414 4.943 4.527 0.004 0.000 0.325 109 F C -0.118 175.853 175.800 0.285 0.000 1.090 109 F CA -0.607 57.513 58.000 0.201 0.000 0.945 109 F CB 2.137 41.209 39.000 0.120 0.000 1.156 109 F HN 0.376 nan 8.300 nan 0.000 0.463 110 E N 1.830 122.272 120.200 0.404 0.000 2.224 110 E HA 0.597 4.950 4.350 0.004 0.000 0.265 110 E C -1.524 175.238 176.600 0.270 0.000 0.878 110 E CA -0.683 55.901 56.400 0.308 0.000 0.759 110 E CB 2.740 32.550 29.700 0.182 0.000 1.164 110 E HN 0.296 nan 8.360 nan 0.000 0.414 111 V N 3.669 123.752 119.914 0.281 0.000 2.487 111 V HA 0.277 4.399 4.120 0.004 0.000 0.298 111 V C -0.249 175.943 176.094 0.164 0.000 1.028 111 V CA -0.830 61.598 62.300 0.214 0.000 0.860 111 V CB 1.889 33.868 31.823 0.260 0.000 0.991 111 V HN 0.421 nan 8.190 nan 0.000 0.427 112 V N 5.396 125.380 119.914 0.117 0.000 2.407 112 V HA 0.427 4.550 4.120 0.004 0.000 0.278 112 V C -0.132 176.012 176.094 0.083 0.000 1.037 112 V CA -0.429 61.928 62.300 0.096 0.000 0.900 112 V CB 1.454 33.322 31.823 0.074 0.000 0.983 112 V HN 0.864 nan 8.190 nan 0.000 0.459 113 Q N 3.717 123.568 119.800 0.085 0.000 2.309 113 Q HA 0.346 4.689 4.340 0.004 0.000 0.270 113 Q C -0.556 175.481 176.000 0.061 0.000 1.023 113 Q CA -0.721 55.124 55.803 0.070 0.000 0.758 113 Q CB 2.672 31.459 28.738 0.080 0.000 1.247 113 Q HN 0.681 nan 8.270 nan 0.000 0.455 114 K N 3.133 123.560 120.400 0.045 0.000 2.451 114 K HA 0.129 4.452 4.320 0.004 0.000 0.280 114 K C -0.467 176.155 176.600 0.037 0.000 1.020 114 K CA -0.160 56.151 56.287 0.039 0.000 1.008 114 K CB 0.468 32.985 32.500 0.028 0.000 0.917 114 K HN 0.525 nan 8.250 nan 0.000 0.478 115 L N 4.323 125.570 121.223 0.040 0.000 2.453 115 L HA 0.098 4.441 4.340 0.004 0.000 0.272 115 L C -0.449 176.434 176.870 0.022 0.000 1.182 115 L CA -0.506 54.355 54.840 0.036 0.000 0.858 115 L CB 0.977 43.062 42.059 0.042 0.000 1.120 115 L HN 0.391 nan 8.230 nan 0.000 0.474 116 V N 5.604 125.527 119.914 0.014 0.000 2.313 116 V HA 0.179 4.301 4.120 0.004 0.000 0.278 116 V C -1.503 174.594 176.094 0.004 0.000 1.017 116 V CA -1.112 61.192 62.300 0.006 0.000 0.823 116 V CB 1.349 33.171 31.823 -0.001 0.000 1.010 116 V HN 0.627 nan 8.190 nan 0.000 0.443 117 P HA -0.112 nan 4.420 nan 0.000 0.216 117 P C 1.447 178.748 177.300 0.002 0.000 1.150 117 P CA 1.397 64.501 63.100 0.007 0.000 0.843 117 P CB 0.313 32.018 31.700 0.008 0.000 0.787 118 G N -1.454 107.345 108.800 -0.002 0.000 3.088 118 G HA2 0.272 4.234 3.960 0.004 0.000 0.217 118 G HA3 0.272 4.234 3.960 0.004 0.000 0.217 118 G C 0.368 175.262 174.900 -0.010 0.000 1.159 118 G CA 0.163 45.261 45.100 -0.005 0.000 0.760 118 G HN 0.390 nan 8.290 nan 0.000 0.550 119 A N 1.765 124.576 122.820 -0.014 0.000 2.444 119 A HA 0.525 4.847 4.320 0.004 0.000 0.273 119 A C -0.341 177.223 177.584 -0.033 0.000 1.136 119 A CA -1.012 51.010 52.037 -0.025 0.000 0.799 119 A CB 0.841 19.822 19.000 -0.032 0.000 1.081 119 A HN 0.146 nan 8.150 nan 0.000 0.509 120 P HA -0.049 nan 4.420 nan 0.000 0.218 120 P C 0.613 177.881 177.300 -0.054 0.000 1.149 120 P CA 1.682 64.763 63.100 -0.032 0.000 0.817 120 P CB -0.098 31.587 31.700 -0.025 0.000 0.785 121 T N -3.128 111.379 114.554 -0.079 0.000 2.906 121 T HA 0.599 4.951 4.350 0.004 0.000 0.295 121 T C -1.260 173.317 174.700 -0.204 0.000 1.075 121 T CA -0.821 61.195 62.100 -0.139 0.000 1.005 121 T CB 2.150 70.955 68.868 -0.104 0.000 1.136 121 T HN -0.266 nan 8.240 nan 0.000 0.498 122 D N 0.062 120.209 120.400 -0.422 0.000 2.457 122 D HA 0.707 5.350 4.640 0.004 0.000 0.240 122 D C -0.573 175.385 176.300 -0.571 0.000 1.041 122 D CA -0.428 53.270 54.000 -0.504 0.000 0.861 122 D CB 2.137 42.542 40.800 -0.659 0.000 1.394 122 D HN 0.536 nan 8.370 nan 0.000 0.473 126 Y N 0.433 120.318 120.300 -0.692 0.000 2.421 126 Y HA 0.655 5.208 4.550 0.004 0.000 0.339 126 Y C -0.352 175.013 175.900 -0.890 0.000 0.996 126 Y CA -0.209 57.425 58.100 -0.777 0.000 1.046 126 Y CB 1.773 39.717 38.460 -0.860 0.000 1.226 126 Y HN 0.860 nan 8.280 nan 0.000 0.445 127 E N 5.165 124.788 120.200 -0.962 0.000 2.222 127 E HA 0.328 4.681 4.350 0.004 0.000 0.267 127 E C -1.651 174.634 176.600 -0.526 0.000 0.884 127 E CA -0.891 55.112 56.400 -0.661 0.000 0.764 127 E CB 0.923 30.347 29.700 -0.460 0.000 1.169 127 E HN 0.531 nan 8.360 nan 0.000 0.413 128 F N 3.548 123.400 119.950 -0.164 0.000 2.509 128 F HA 0.165 4.695 4.527 0.005 0.000 0.350 128 F C 1.292 177.004 175.800 -0.146 0.000 1.220 128 F CA -0.092 57.855 58.000 -0.090 0.000 1.151 128 F CB 0.505 39.507 39.000 0.002 0.000 1.379 128 F HN 0.429 nan 8.300 nan 0.000 0.610 129 T N 0.538 115.063 114.554 -0.049 0.000 3.044 129 T HA 0.080 4.432 4.350 0.004 0.000 0.255 129 T C 0.517 175.168 174.700 -0.082 0.000 1.073 129 T CA 0.515 62.560 62.100 -0.093 0.000 1.125 129 T CB 0.156 68.926 68.868 -0.164 0.000 0.908 129 T HN 0.387 nan 8.240 nan 0.000 0.480 130 E N 0.275 120.393 120.200 -0.137 0.000 2.343 130 E HA 0.259 4.612 4.350 0.004 0.000 0.270 130 E C -2.185 174.280 176.600 -0.226 0.000 0.895 130 E CA -2.408 53.881 56.400 -0.186 0.000 0.767 130 E CB 2.308 31.838 29.700 -0.284 0.000 1.248 130 E HN -0.179 nan 8.360 nan 0.000 0.440 131 P HA -0.223 nan 4.420 nan 0.000 0.216 131 P C 1.002 178.273 177.300 -0.049 0.000 1.150 131 P CA 1.344 64.411 63.100 -0.054 0.000 0.837 131 P CB -0.048 31.664 31.700 0.020 0.000 0.786 132 H N -0.621 118.487 119.070 0.063 0.000 2.521 132 H HA 0.055 4.613 4.556 0.004 0.000 0.286 132 H C 1.095 176.514 175.328 0.151 0.000 1.034 132 H CA 0.852 56.955 56.048 0.091 0.000 1.278 132 H CB -0.636 29.188 29.762 0.103 0.000 1.386 132 H HN 0.250 nan 8.280 nan 0.000 0.567 133 E N 1.229 121.355 120.200 -0.123 0.000 2.358 133 E HA 0.053 4.405 4.350 0.004 0.000 0.195 133 E C 0.315 176.994 176.600 0.131 0.000 1.010 133 E CA 0.109 56.644 56.400 0.223 0.000 0.856 133 E CB 0.501 30.356 29.700 0.258 0.000 0.795 133 E HN 0.174 nan 8.360 nan 0.000 0.504 134 V N 2.844 122.609 119.914 -0.249 0.000 2.287 134 V HA 0.051 4.173 4.120 0.004 0.000 0.246 134 V C -0.197 175.747 176.094 -0.249 0.000 1.165 134 V CA 0.026 61.903 62.300 -0.705 0.000 1.088 134 V CB 0.269 31.785 31.823 -0.512 0.000 1.242 134 V HN -0.093 nan 8.190 nan 0.000 0.497 135 V N 5.417 125.322 119.914 -0.015 0.000 2.407 135 V HA 0.347 4.469 4.120 0.004 0.000 0.291 135 V C 0.324 176.593 176.094 0.290 0.000 1.018 135 V CA -1.161 61.249 62.300 0.185 0.000 0.842 135 V CB 1.676 33.656 31.823 0.263 0.000 0.996 135 V HN 0.720 nan 8.190 nan 0.000 0.426 136 K N 3.089 123.577 120.400 0.147 0.000 2.355 136 K HA 0.615 4.938 4.320 0.004 0.000 0.270 136 K C 0.712 177.427 176.600 0.192 0.000 1.003 136 K CA 0.729 57.111 56.287 0.159 0.000 0.957 136 K CB 0.937 33.484 32.500 0.078 0.000 0.939 136 K HN 1.075 nan 8.250 nan 0.000 0.482 137 G N 1.223 110.157 108.800 0.224 0.000 2.293 137 G HA2 -0.140 3.823 3.960 0.004 0.000 0.282 137 G HA3 -0.140 3.823 3.960 0.004 0.000 0.282 137 G C -1.540 173.530 174.900 0.283 0.000 1.299 137 G CA -0.871 44.336 45.100 0.179 0.000 1.018 137 G HN 0.585 nan 8.290 nan 0.000 0.478 138 E N -0.382 119.930 120.200 0.186 0.000 2.229 138 E HA 0.487 4.839 4.350 0.004 0.000 0.283 138 E C -1.152 175.601 176.600 0.255 0.000 1.030 138 E CA -0.653 55.887 56.400 0.233 0.000 0.836 138 E CB 0.632 30.404 29.700 0.120 0.000 1.068 138 E HN 0.384 nan 8.360 nan 0.000 0.401 139 W N 4.083 125.500 121.300 0.194 0.000 2.471 139 W HA 0.375 5.037 4.660 0.003 0.000 0.318 139 W C -0.051 176.661 176.519 0.321 0.000 1.034 139 W CA -0.726 56.785 57.345 0.276 0.000 1.224 139 W CB 1.196 30.899 29.460 0.404 0.000 1.335 139 W HN 0.331 nan 8.180 nan 0.000 0.452 140 R N 3.627 124.370 120.500 0.405 0.000 2.310 140 R HA 0.600 4.943 4.340 0.004 0.000 0.324 140 R C -1.093 175.379 176.300 0.287 0.000 0.955 140 R CA -0.530 55.741 56.100 0.284 0.000 0.830 140 R CB 0.676 31.061 30.300 0.143 0.000 1.154 140 R HN 0.461 nan 8.270 nan 0.000 0.458 144 F N 2.189 122.122 119.950 -0.028 0.000 2.538 144 F HA 0.690 5.219 4.527 0.004 0.000 0.325 144 F C 0.308 176.113 175.800 0.008 0.000 1.066 144 F CA -0.487 57.505 58.000 -0.013 0.000 0.946 144 F CB 2.062 41.061 39.000 -0.002 0.000 1.199 144 F HN 0.497 nan 8.300 nan 0.000 0.473 145 Q N 1.804 121.727 119.800 0.205 0.000 2.381 145 Q HA 0.502 4.845 4.340 0.004 0.000 0.263 145 Q C 0.436 176.520 176.000 0.140 0.000 1.030 145 Q CA 0.102 55.992 55.803 0.143 0.000 0.772 145 Q CB 1.290 30.083 28.738 0.092 0.000 1.232 145 Q HN 0.944 nan 8.270 nan 0.000 0.476 146 G N 4.266 113.132 108.800 0.110 0.000 2.591 146 G HA2 -0.365 3.598 3.960 0.004 0.000 0.298 146 G HA3 -0.365 3.598 3.960 0.004 0.000 0.298 146 G C 0.215 175.156 174.900 0.069 0.000 1.195 146 G CA 0.460 45.600 45.100 0.065 0.000 0.989 146 G HN 0.749 nan 8.290 nan 0.000 0.551 147 D N 1.089 121.527 120.400 0.064 0.000 2.355 147 D HA 0.100 4.743 4.640 0.004 0.000 0.218 147 D C 1.515 177.956 176.300 0.235 0.000 1.004 147 D CA 0.531 54.573 54.000 0.070 0.000 0.880 147 D CB 0.105 40.925 40.800 0.035 0.000 0.911 147 D HN 0.473 nan 8.370 nan 0.000 0.528 148 R N 1.140 121.785 120.500 0.242 0.000 2.254 148 R HA 0.263 4.606 4.340 0.004 0.000 0.318 148 R C -0.703 175.694 176.300 0.162 0.000 1.031 148 R CA -0.723 55.487 56.100 0.183 0.000 0.905 148 R CB 0.518 30.869 30.300 0.085 0.000 1.050 148 R HN -0.098 nan 8.270 nan 0.000 0.456 149 L N 5.950 127.162 121.223 -0.018 0.000 2.313 149 L HA 0.157 4.499 4.340 0.004 0.000 0.282 149 L C 0.165 176.865 176.870 -0.283 0.000 1.092 149 L CA 0.442 55.011 54.840 -0.451 0.000 0.831 149 L CB 0.999 42.782 42.059 -0.460 0.000 1.159 149 L HN 0.860 nan 8.230 nan 0.000 0.442 150 L N 4.723 125.756 121.223 -0.316 0.000 2.221 150 L HA 0.439 4.782 4.340 0.004 0.000 0.202 150 L C 0.658 177.354 176.870 -0.290 0.000 1.074 150 L CA 0.619 55.317 54.840 -0.237 0.000 0.795 150 L CB -0.169 41.765 42.059 -0.209 0.000 0.960 150 L HN 0.788 nan 8.230 nan 0.000 0.458 151 A N 0.150 122.744 122.820 -0.378 0.000 2.604 151 A HA 0.629 4.952 4.320 0.004 0.000 0.295 151 A C -1.416 175.981 177.584 -0.310 0.000 1.067 151 A CA -0.464 51.371 52.037 -0.338 0.000 0.683 151 A CB 1.502 20.242 19.000 -0.433 0.000 1.281 151 A HN 0.161 nan 8.150 nan 0.000 0.407 152 E N 0.484 120.548 120.200 -0.228 0.000 2.392 152 E HA 0.790 5.142 4.350 0.004 0.000 0.279 152 E C -1.421 175.079 176.600 -0.167 0.000 0.964 152 E CA -0.982 55.311 56.400 -0.178 0.000 0.777 152 E CB 2.008 31.601 29.700 -0.178 0.000 1.249 152 E HN 0.357 nan 8.360 nan 0.000 0.449 153 K N 0.560 120.881 120.400 -0.130 0.000 2.542 153 K HA 0.440 4.762 4.320 0.004 0.000 0.259 153 K C -1.738 174.693 176.600 -0.282 0.000 0.932 153 K CA -0.554 55.548 56.287 -0.308 0.000 0.820 153 K CB 2.633 34.868 32.500 -0.442 0.000 1.345 153 K HN 0.501 nan 8.250 nan 0.000 0.432 154 S N 3.122 118.585 115.700 -0.394 0.000 2.429 154 S HA 0.594 5.067 4.470 0.004 0.000 0.302 154 S C -1.065 173.305 174.600 -0.383 0.000 1.115 154 S CA -0.499 57.582 58.200 -0.199 0.000 1.095 154 S CB 0.013 63.154 63.200 -0.097 0.000 0.987 154 S HN 0.350 nan 8.310 nan 0.000 0.474 155 F N 1.380 121.418 119.950 0.146 0.000 2.480 155 F HA 0.405 4.934 4.527 0.003 0.000 0.329 155 F C 0.289 176.133 175.800 0.074 0.000 1.091 155 F CA -1.004 57.038 58.000 0.071 0.000 0.972 155 F CB 1.269 40.249 39.000 -0.034 0.000 1.150 155 F HN 0.325 nan 8.300 nan 0.000 0.467 156 D N 2.525 123.046 120.400 0.200 0.000 2.392 156 D HA 0.331 4.973 4.640 0.004 0.000 0.228 156 D C -0.728 175.628 176.300 0.095 0.000 1.074 156 D CA -0.094 53.996 54.000 0.150 0.000 0.838 156 D CB 2.140 42.998 40.800 0.098 0.000 1.067 156 D HN 0.098 nan 8.370 nan 0.000 0.511 157 V N 4.269 124.256 119.914 0.121 0.000 2.364 157 V HA 0.493 4.615 4.120 0.004 0.000 0.272 157 V C 0.408 176.556 176.094 0.090 0.000 1.036 157 V CA -0.308 62.029 62.300 0.061 0.000 0.880 157 V CB 0.704 32.581 31.823 0.089 0.000 0.991 157 V HN 0.525 nan 8.190 nan 0.000 0.460 158 R N 0.000 120.533 120.500 0.055 0.000 2.786 158 R HA 0.000 4.343 4.340 0.004 0.000 0.208 158 R CA 0.000 56.129 56.100 0.047 0.000 0.921 158 R CB 0.000 30.329 30.300 0.048 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535