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 3fog_1_A DATA FIRST_RESID 2 DATA SEQUENCE HFSIPETESR XXXXXXXAYV AYNIHVNGVL HCRVRYSQLL GLHEQLRKEY DATA SEQUENCE GANVLPAFPP KKLFSLTPAE VEQRREQLEK YMQAVRQDPL LGSSETFNSF DATA SEQUENCE LRRAQQEAH 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.249 175.328 -0.131 0.000 0.993 2 H CA 0.000 56.004 56.048 -0.074 0.000 1.023 2 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 3 F N 3.345 123.249 119.950 -0.077 0.000 2.408 3 F HA 0.461 4.988 4.527 0.000 0.000 0.344 3 F C 0.224 176.033 175.800 0.015 0.000 1.112 3 F CA 0.194 58.130 58.000 -0.106 0.000 1.096 3 F CB 1.747 40.700 39.000 -0.078 0.000 1.129 3 F HN 0.204 nan 8.300 nan 0.000 0.486 4 S N 3.362 119.227 115.700 0.275 0.000 2.579 4 S HA 0.788 5.259 4.470 0.000 0.000 0.272 4 S C -1.096 173.653 174.600 0.248 0.000 1.141 4 S CA -0.911 57.417 58.200 0.214 0.000 0.843 4 S CB 1.891 65.183 63.200 0.153 0.000 1.122 4 S HN 0.423 nan 8.310 nan 0.000 0.468 5 I N 1.711 122.406 120.570 0.209 0.000 2.563 5 I HA 0.310 4.480 4.170 0.000 0.000 0.276 5 I C -2.426 173.811 176.117 0.199 0.000 1.074 5 I CA -2.029 59.413 61.300 0.237 0.000 1.124 5 I CB 1.656 39.791 38.000 0.226 0.000 1.225 5 I HN 0.433 nan 8.210 nan 0.000 0.482 6 P HA 0.066 nan 4.420 nan 0.000 0.214 6 P C 0.665 178.034 177.300 0.115 0.000 1.163 6 P CA 1.143 64.312 63.100 0.115 0.000 0.881 6 P CB 0.368 32.075 31.700 0.011 0.000 0.775 7 E N -0.634 119.661 120.200 0.158 0.000 2.281 7 E HA 0.656 5.006 4.350 0.000 0.000 0.257 7 E C 0.020 176.657 176.600 0.061 0.000 0.971 7 E CA -0.356 56.103 56.400 0.098 0.000 0.839 7 E CB 0.578 30.339 29.700 0.103 0.000 1.238 7 E HN 0.276 nan 8.360 nan 0.000 0.412 8 T N -3.354 111.191 114.554 -0.015 0.000 2.654 8 T HA 0.747 5.098 4.350 0.000 0.000 0.289 8 T C -0.091 174.542 174.700 -0.111 0.000 1.062 8 T CA -0.041 61.985 62.100 -0.123 0.000 1.041 8 T CB 1.875 70.607 68.868 -0.228 0.000 1.417 8 T HN 0.616 nan 8.240 nan 0.000 0.510 9 E N -1.001 119.098 120.200 -0.169 0.000 2.109 9 E HA 0.729 5.079 4.350 0.000 0.000 0.168 9 E C -1.302 175.192 176.600 -0.177 0.000 1.133 9 E CA -0.870 55.448 56.400 -0.138 0.000 0.857 9 E CB 1.805 31.439 29.700 -0.110 0.000 2.101 9 E HN 0.749 nan 8.360 nan 0.000 0.480 10 S N -0.823 114.747 115.700 -0.216 0.000 2.655 10 S HA 0.545 5.015 4.470 0.000 0.000 0.266 10 S C -1.515 172.862 174.600 -0.371 0.000 1.149 10 S CA -0.455 57.590 58.200 -0.259 0.000 0.818 10 S CB 1.640 64.747 63.200 -0.155 0.000 1.130 10 S HN 0.670 nan 8.310 nan 0.000 0.476 20 Y N -0.652 119.666 120.300 0.031 0.000 2.713 20 Y HA 0.769 5.320 4.550 0.001 0.000 0.335 20 Y C -1.238 174.676 175.900 0.024 0.000 1.222 20 Y CA -1.516 56.610 58.100 0.043 0.000 1.061 20 Y CB 0.762 39.265 38.460 0.071 0.000 1.314 20 Y HN 0.569 nan 8.280 nan 0.000 0.453 21 V N 2.077 122.107 119.914 0.194 0.000 2.481 21 V HA 0.844 4.964 4.120 0.000 0.000 0.286 21 V C 0.179 176.358 176.094 0.142 0.000 1.042 21 V CA 0.006 62.312 62.300 0.009 0.000 0.928 21 V CB 0.859 32.648 31.823 -0.057 0.000 0.986 21 V HN 1.070 nan 8.190 nan 0.000 0.462 22 A N 4.109 126.874 122.820 -0.091 0.000 2.350 22 A HA 0.907 5.228 4.320 0.000 0.000 0.318 22 A C -1.587 175.845 177.584 -0.252 0.000 1.132 22 A CA -0.543 51.535 52.037 0.067 0.000 0.811 22 A CB 1.212 20.308 19.000 0.160 0.000 1.313 22 A HN 0.730 nan 8.150 nan 0.000 0.454 23 Y N 0.928 121.317 120.300 0.149 0.000 2.361 23 Y HA 0.321 4.871 4.550 -0.000 0.000 0.337 23 Y C -0.087 175.880 175.900 0.111 0.000 0.965 23 Y CA -0.928 57.248 58.100 0.127 0.000 1.091 23 Y CB 1.954 40.497 38.460 0.139 0.000 1.182 23 Y HN 0.597 nan 8.280 nan 0.000 0.450 24 N N 4.899 123.715 118.700 0.193 0.000 2.469 24 N HA 0.277 5.018 4.740 0.000 0.000 0.239 24 N C -0.738 174.827 175.510 0.091 0.000 1.053 24 N CA -0.153 52.953 53.050 0.092 0.000 0.937 24 N CB 1.088 39.606 38.487 0.051 0.000 1.163 24 N HN 0.617 nan 8.380 nan 0.000 0.509 25 I N 2.290 122.922 120.570 0.104 0.000 2.452 25 I HA -0.001 4.169 4.170 0.000 0.000 0.287 25 I C 0.356 176.497 176.117 0.040 0.000 1.079 25 I CA 0.005 61.403 61.300 0.164 0.000 1.387 25 I CB 0.102 38.251 38.000 0.249 0.000 1.404 25 I HN 0.273 nan 8.210 nan 0.000 0.522 26 H N 4.701 123.873 119.070 0.170 0.000 2.504 26 H HA 0.393 4.951 4.556 0.002 0.000 0.322 26 H C -0.566 174.770 175.328 0.013 0.000 1.055 26 H CA -0.466 55.647 56.048 0.109 0.000 1.231 26 H CB 1.745 31.558 29.762 0.084 0.000 1.417 26 H HN 0.323 nan 8.280 nan 0.000 0.472 27 V N 5.346 125.278 119.914 0.030 0.000 2.383 27 V HA 0.119 4.240 4.120 0.000 0.000 0.275 27 V C -0.234 175.835 176.094 -0.041 0.000 1.036 27 V CA -0.658 61.514 62.300 -0.214 0.000 0.889 27 V CB 0.166 31.772 31.823 -0.362 0.000 0.985 27 V HN 1.046 nan 8.190 nan 0.000 0.459 28 N N 5.228 123.905 118.700 -0.039 0.000 2.688 28 N HA -0.209 4.531 4.740 0.000 0.000 0.258 28 N C 1.103 176.644 175.510 0.052 0.000 1.016 28 N CA 1.299 54.368 53.050 0.033 0.000 0.747 28 N CB -1.257 37.258 38.487 0.046 0.000 0.895 28 N HN 1.625 nan 8.380 nan 0.000 0.543 29 G N -2.368 106.470 108.800 0.063 0.000 2.196 29 G HA2 -0.331 3.629 3.960 0.000 0.000 0.268 29 G HA3 -0.331 3.629 3.960 0.000 0.000 0.268 29 G C 0.147 175.100 174.900 0.088 0.000 0.975 29 G CA 0.667 45.784 45.100 0.028 0.000 0.648 29 G HN 0.738 nan 8.290 nan 0.000 0.538 30 V N 1.437 121.469 119.914 0.196 0.000 2.769 30 V HA 0.710 4.830 4.120 0.000 0.000 0.312 30 V C 0.941 177.287 176.094 0.420 0.000 1.058 30 V CA -1.200 61.268 62.300 0.280 0.000 0.952 30 V CB 1.654 33.561 31.823 0.140 0.000 1.019 30 V HN 0.412 nan 8.190 nan 0.000 0.445 31 L N 5.127 126.534 121.223 0.308 0.000 2.529 31 L HA 0.101 4.441 4.340 0.000 0.000 0.287 31 L C 0.705 177.554 176.870 -0.034 0.000 1.241 31 L CA 0.900 55.624 54.840 -0.192 0.000 0.857 31 L CB 0.486 42.480 42.059 -0.109 0.000 1.113 31 L HN 0.987 nan 8.230 nan 0.000 0.504 32 H N 4.167 123.133 119.070 -0.173 0.000 2.312 32 H HA 0.150 4.706 4.556 0.000 0.000 0.215 32 H C -0.038 175.257 175.328 -0.056 0.000 0.870 32 H CA 0.846 56.850 56.048 -0.072 0.000 0.982 32 H CB 1.238 30.979 29.762 -0.035 0.000 1.330 32 H HN 0.769 nan 8.280 nan 0.000 0.399 33 C N 0.362 119.682 119.300 0.034 0.000 3.275 33 C HA 0.659 5.119 4.460 0.000 0.000 0.345 33 C C -1.055 173.969 174.990 0.056 0.000 1.257 33 C CA -1.156 57.859 59.018 -0.004 0.000 1.203 33 C CB 2.059 29.815 27.740 0.026 0.000 1.492 33 C HN 0.483 nan 8.230 nan 0.000 0.484 34 R N 1.064 121.594 120.500 0.049 0.000 2.534 34 R HA 0.848 5.188 4.340 0.000 0.000 0.301 34 R C -0.773 175.611 176.300 0.139 0.000 0.961 34 R CA -0.298 55.863 56.100 0.102 0.000 0.871 34 R CB 1.951 32.303 30.300 0.086 0.000 1.170 34 R HN 1.519 nan 8.270 nan 0.000 0.446 35 V N 1.108 121.155 119.914 0.222 0.000 3.087 35 V HA 0.672 4.792 4.120 0.000 0.000 0.306 35 V C -0.936 175.378 176.094 0.367 0.000 1.187 35 V CA -1.234 61.217 62.300 0.252 0.000 0.999 35 V CB 2.063 34.045 31.823 0.266 0.000 1.049 35 V HN 0.881 nan 8.190 nan 0.000 0.431 36 R N 1.904 122.586 120.500 0.304 0.000 2.674 36 R HA 0.504 4.845 4.340 0.000 0.000 0.266 36 R C 0.674 177.150 176.300 0.293 0.000 1.016 36 R CA -0.447 55.874 56.100 0.369 0.000 1.062 36 R CB 0.894 31.289 30.300 0.158 0.000 1.142 36 R HN 0.873 nan 8.270 nan 0.000 0.517 37 Y N 1.684 122.106 120.300 0.202 0.000 2.114 37 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 37 Y C 2.424 178.388 175.900 0.107 0.000 1.165 37 Y CA 2.734 60.882 58.100 0.079 0.000 1.148 37 Y CB -0.209 38.292 38.460 0.069 0.000 0.972 37 Y HN 0.816 nan 8.280 nan 0.000 0.504 38 S N -0.427 115.338 115.700 0.108 0.000 2.419 38 S HA -0.294 4.176 4.470 0.000 0.000 0.235 38 S C 1.822 176.374 174.600 -0.081 0.000 1.019 38 S CA 1.615 59.802 58.200 -0.021 0.000 0.982 38 S CB -0.619 62.603 63.200 0.038 0.000 0.789 38 S HN 0.716 nan 8.310 nan 0.000 0.490 39 Q N 0.482 120.280 119.800 -0.002 0.000 2.123 39 Q HA 0.179 4.519 4.340 0.000 0.000 0.199 39 Q C 2.264 178.237 176.000 -0.045 0.000 0.966 39 Q CA 1.131 56.968 55.803 0.057 0.000 0.845 39 Q CB -0.260 28.602 28.738 0.207 0.000 0.907 39 Q HN 0.562 nan 8.270 nan 0.000 0.439 40 L N 0.147 121.330 121.223 -0.067 0.000 2.109 40 L HA -0.164 4.177 4.340 0.000 0.000 0.207 40 L C 2.304 178.935 176.870 -0.400 0.000 1.086 40 L CA 0.318 55.080 54.840 -0.130 0.000 0.760 40 L CB -0.341 41.765 42.059 0.079 0.000 0.910 40 L HN 0.275 nan 8.230 nan 0.000 0.437 41 L N 0.493 121.402 121.223 -0.523 0.000 2.012 41 L HA -0.103 4.238 4.340 0.000 0.000 0.210 41 L C 2.365 178.942 176.870 -0.487 0.000 1.073 41 L CA 2.246 56.602 54.840 -0.808 0.000 0.748 41 L CB -1.271 40.432 42.059 -0.592 0.000 0.891 41 L HN 0.143 nan 8.230 nan 0.000 0.431 42 G N -0.327 108.293 108.800 -0.300 0.000 2.476 42 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 42 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 42 G C 1.617 176.375 174.900 -0.237 0.000 1.164 42 G CA 1.125 46.103 45.100 -0.203 0.000 0.768 42 G HN 0.457 nan 8.290 nan 0.000 0.560 43 L N 0.231 121.259 121.223 -0.325 0.000 2.012 43 L HA -0.095 4.245 4.340 0.000 0.000 0.210 43 L C 2.572 179.300 176.870 -0.235 0.000 1.073 43 L CA 2.828 57.446 54.840 -0.370 0.000 0.748 43 L CB -0.997 40.642 42.059 -0.701 0.000 0.891 43 L HN 0.452 nan 8.230 nan 0.000 0.431 44 H N -0.582 118.235 119.070 -0.423 0.000 2.387 44 H HA -0.147 4.409 4.556 0.000 0.000 0.299 44 H C 2.041 177.213 175.328 -0.261 0.000 1.099 44 H CA 2.266 58.088 56.048 -0.377 0.000 1.315 44 H CB 0.062 29.250 29.762 -0.958 0.000 1.380 44 H HN 0.584 nan 8.280 nan 0.000 0.513 45 E N -0.092 119.922 120.200 -0.310 0.000 2.072 45 E HA -0.157 4.193 4.350 0.000 0.000 0.190 45 E C 2.306 178.792 176.600 -0.189 0.000 0.982 45 E CA 0.712 56.960 56.400 -0.252 0.000 0.803 45 E CB -0.026 29.571 29.700 -0.171 0.000 0.755 45 E HN 0.585 nan 8.360 nan 0.000 0.453 46 Q N 0.414 120.124 119.800 -0.150 0.000 2.197 46 Q HA -0.179 4.161 4.340 0.000 0.000 0.207 46 Q C 2.106 178.061 176.000 -0.075 0.000 0.984 46 Q CA 1.059 56.804 55.803 -0.097 0.000 0.869 46 Q CB 0.024 28.722 28.738 -0.066 0.000 0.906 46 Q HN 0.320 nan 8.270 nan 0.000 0.426 47 L N -0.431 120.740 121.223 -0.086 0.000 2.162 47 L HA -0.086 4.254 4.340 0.000 0.000 0.205 47 L C 2.612 179.474 176.870 -0.013 0.000 1.086 47 L CA 0.617 55.473 54.840 0.027 0.000 0.778 47 L CB -0.415 41.641 42.059 -0.004 0.000 0.928 47 L HN 0.173 nan 8.230 nan 0.000 0.446 48 R N 1.305 121.683 120.500 -0.204 0.000 2.075 48 R HA -0.087 4.253 4.340 0.000 0.000 0.232 48 R C 1.154 177.395 176.300 -0.097 0.000 1.126 48 R CA 0.873 56.868 56.100 -0.175 0.000 0.963 48 R CB -0.006 30.130 30.300 -0.273 0.000 0.858 48 R HN 0.056 nan 8.270 nan 0.000 0.435 49 K N 1.400 121.733 120.400 -0.113 0.000 2.355 49 K HA -0.112 4.208 4.320 0.000 0.000 0.270 49 K C 0.279 176.793 176.600 -0.144 0.000 1.003 49 K CA 1.086 57.309 56.287 -0.106 0.000 0.957 49 K CB 0.642 33.082 32.500 -0.100 0.000 0.939 49 K HN 0.385 nan 8.250 nan 0.000 0.482 50 E N 1.767 121.852 120.200 -0.190 0.000 4.520 50 E HA -0.322 4.028 4.350 0.000 0.000 0.303 50 E C -0.377 175.889 176.600 -0.556 0.000 0.697 50 E CA 1.637 57.811 56.400 -0.378 0.000 1.710 50 E CB -1.082 28.344 29.700 -0.457 0.000 1.812 50 E HN 0.725 nan 8.360 nan 0.000 0.436 51 Y N -0.558 119.705 120.300 -0.062 0.000 2.441 51 Y HA 0.465 5.015 4.550 0.001 0.000 0.266 51 Y C 0.977 176.843 175.900 -0.056 0.000 1.093 51 Y CA 0.994 59.060 58.100 -0.058 0.000 1.246 51 Y CB 1.910 40.330 38.460 -0.067 0.000 1.262 51 Y HN 0.418 nan 8.280 nan 0.000 0.518 52 G N 0.510 109.346 108.800 0.060 0.000 2.692 52 G HA2 0.087 4.048 3.960 0.000 0.000 0.686 52 G HA3 0.087 4.048 3.960 0.000 0.000 0.686 52 G C 0.693 175.603 174.900 0.017 0.000 1.243 52 G CA -0.348 44.765 45.100 0.022 0.000 0.782 52 G HN 0.526 nan 8.290 nan 0.000 0.625 53 A N 1.536 124.359 122.820 0.005 0.000 1.972 53 A HA 0.096 4.416 4.320 0.000 0.000 0.219 53 A C 1.343 178.949 177.584 0.035 0.000 1.169 53 A CA 1.808 53.856 52.037 0.018 0.000 0.635 53 A CB -0.554 18.463 19.000 0.028 0.000 0.810 53 A HN 0.981 nan 8.150 nan 0.000 0.446 54 N N -1.544 117.172 118.700 0.026 0.000 2.374 54 N HA 0.260 5.000 4.740 0.000 0.000 0.241 54 N C 0.735 176.255 175.510 0.016 0.000 1.262 54 N CA 0.759 53.822 53.050 0.022 0.000 0.880 54 N CB 1.060 39.557 38.487 0.017 0.000 1.105 54 N HN 0.215 nan 8.380 nan 0.000 0.438 55 V N -0.150 119.766 119.914 0.004 0.000 0.408 55 V HA -0.303 3.817 4.120 0.000 0.000 0.092 55 V C -0.046 176.027 176.094 -0.036 0.000 2.672 55 V CA 1.300 63.584 62.300 -0.026 0.000 3.778 55 V CB -1.069 30.729 31.823 -0.042 0.000 1.040 55 V HN 0.497 nan 8.190 nan 0.000 1.094 56 L N 2.937 124.161 121.223 0.001 0.000 2.416 56 L HA 0.363 4.704 4.340 0.000 0.000 0.272 56 L C -1.438 175.500 176.870 0.113 0.000 1.161 56 L CA -1.290 53.577 54.840 0.045 0.000 0.845 56 L CB 0.287 42.406 42.059 0.100 0.000 1.119 56 L HN 0.267 nan 8.230 nan 0.000 0.464 57 P HA 0.069 nan 4.420 nan 0.000 0.271 57 P C -0.802 176.680 177.300 0.303 0.000 1.238 57 P CA -0.445 62.743 63.100 0.147 0.000 0.794 57 P CB 0.458 32.184 31.700 0.045 0.000 0.959 58 A N 0.879 123.829 122.820 0.217 0.000 2.401 58 A HA 0.399 4.719 4.320 0.000 0.000 0.259 58 A C -0.692 176.966 177.584 0.123 0.000 1.103 58 A CA -0.077 52.055 52.037 0.159 0.000 0.789 58 A CB -0.657 18.390 19.000 0.079 0.000 1.035 58 A HN 0.473 nan 8.150 nan 0.000 0.491 59 F N 3.580 123.368 119.950 -0.271 0.000 2.443 59 F HA 0.585 5.112 4.527 0.001 0.000 0.335 59 F C -2.050 173.562 175.800 -0.314 0.000 1.104 59 F CA -2.252 55.389 58.000 -0.598 0.000 1.013 59 F CB 1.448 39.692 39.000 -1.260 0.000 1.136 59 F HN 0.390 nan 8.300 nan 0.000 0.470 60 P HA 0.156 nan 4.420 nan 0.000 0.266 60 P C -2.637 174.613 177.300 -0.084 0.000 1.195 60 P CA -0.675 62.202 63.100 -0.371 0.000 0.768 60 P CB -0.129 31.303 31.700 -0.447 0.000 0.838 61 P HA 0.162 nan 4.420 nan 0.000 0.274 61 P C -0.297 177.023 177.300 0.032 0.000 1.237 61 P CA -0.291 62.839 63.100 0.050 0.000 0.793 61 P CB 0.628 32.328 31.700 0.000 0.000 0.977 62 K N 1.398 121.859 120.400 0.100 0.000 2.286 62 K HA 0.193 4.513 4.320 0.000 0.000 0.256 62 K C 0.449 177.006 176.600 -0.072 0.000 0.999 62 K CA -0.047 56.255 56.287 0.025 0.000 0.908 62 K CB 0.279 32.837 32.500 0.097 0.000 0.981 62 K HN 0.344 nan 8.250 nan 0.000 0.500 63 K N 1.603 121.936 120.400 -0.112 0.000 2.281 63 K HA 0.311 4.632 4.320 0.000 0.000 0.242 63 K C 0.595 177.135 176.600 -0.101 0.000 0.971 63 K CA -0.527 55.713 56.287 -0.078 0.000 0.834 63 K CB 1.527 33.982 32.500 -0.074 0.000 1.181 63 K HN 0.438 nan 8.250 nan 0.000 0.435 64 L N 0.508 121.634 121.223 -0.162 0.000 2.664 64 L HA 0.293 4.633 4.340 0.000 0.000 0.233 64 L C -0.238 176.197 176.870 -0.725 0.000 1.113 64 L CA 0.206 54.782 54.840 -0.440 0.000 0.896 64 L CB 0.220 41.936 42.059 -0.572 0.000 1.163 64 L HN 0.395 nan 8.230 nan 0.000 0.497 65 F N -1.573 118.371 119.950 -0.011 0.000 2.620 65 F HA 0.422 4.949 4.527 0.000 0.000 0.320 65 F C 0.905 176.700 175.800 -0.009 0.000 1.069 65 F CA -0.935 57.061 58.000 -0.006 0.000 0.953 65 F CB 1.166 40.162 39.000 -0.007 0.000 1.322 65 F HN -0.345 nan 8.300 nan 0.000 0.479 66 S N 0.790 116.607 115.700 0.195 0.000 2.572 66 S HA 0.221 4.691 4.470 0.000 0.000 0.262 66 S C -0.597 174.056 174.600 0.088 0.000 1.375 66 S CA -0.313 57.951 58.200 0.108 0.000 0.996 66 S CB 0.211 63.462 63.200 0.086 0.000 0.892 66 S HN 0.286 nan 8.310 nan 0.000 0.562 67 L N 2.149 123.403 121.223 0.053 0.000 2.265 67 L HA 0.298 4.638 4.340 0.000 0.000 0.289 67 L C 0.738 177.621 176.870 0.021 0.000 1.033 67 L CA 0.217 55.078 54.840 0.034 0.000 0.814 67 L CB 0.868 42.943 42.059 0.026 0.000 1.203 67 L HN 0.591 nan 8.230 nan 0.000 0.423 68 T N 6.163 120.725 114.554 0.014 0.000 2.946 68 T HA -0.020 4.331 4.350 0.000 0.000 0.312 68 T C -1.436 173.266 174.700 0.003 0.000 1.066 68 T CA -0.382 61.720 62.100 0.003 0.000 1.138 68 T CB 0.645 69.511 68.868 -0.004 0.000 1.014 68 T HN 0.457 nan 8.240 nan 0.000 0.544 69 P HA -0.200 nan 4.420 nan 0.000 0.216 69 P C 1.398 178.701 177.300 0.005 0.000 1.157 69 P CA 1.559 64.658 63.100 -0.001 0.000 0.880 69 P CB -0.024 31.673 31.700 -0.005 0.000 0.791 70 A N -0.387 122.434 122.820 0.002 0.000 1.917 70 A HA -0.283 4.037 4.320 0.000 0.000 0.219 70 A C 2.139 179.727 177.584 0.008 0.000 1.182 70 A CA 2.027 54.067 52.037 0.004 0.000 0.633 70 A CB -1.248 17.751 19.000 -0.001 0.000 0.819 70 A HN 0.229 nan 8.150 nan 0.000 0.448 71 E N -0.523 119.681 120.200 0.006 0.000 2.017 71 E HA -0.119 4.232 4.350 0.000 0.000 0.193 71 E C 2.042 178.655 176.600 0.021 0.000 0.997 71 E CA 1.248 57.651 56.400 0.005 0.000 0.804 71 E CB -0.424 29.277 29.700 0.002 0.000 0.757 71 E HN 0.329 nan 8.360 nan 0.000 0.448 72 V N 1.729 121.663 119.914 0.034 0.000 2.233 72 V HA -0.353 3.767 4.120 0.000 0.000 0.252 72 V C 2.507 178.661 176.094 0.100 0.000 1.063 72 V CA 2.400 64.743 62.300 0.072 0.000 1.032 72 V CB -0.664 31.176 31.823 0.028 0.000 0.645 72 V HN 0.320 nan 8.190 nan 0.000 0.446 73 E N 0.232 120.467 120.200 0.058 0.000 2.070 73 E HA -0.309 4.041 4.350 0.000 0.000 0.197 73 E C 2.256 178.893 176.600 0.060 0.000 1.004 73 E CA 2.342 58.778 56.400 0.060 0.000 0.805 73 E CB -0.524 29.195 29.700 0.033 0.000 0.744 73 E HN 0.670 nan 8.360 nan 0.000 0.451 74 Q N -0.062 119.759 119.800 0.035 0.000 2.084 74 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 74 Q C 2.388 178.393 176.000 0.008 0.000 0.978 74 Q CA 1.681 57.493 55.803 0.016 0.000 0.844 74 Q CB -0.201 28.536 28.738 -0.002 0.000 0.898 74 Q HN 0.289 nan 8.270 nan 0.000 0.426 75 R N 0.235 120.742 120.500 0.012 0.000 2.193 75 R HA -0.127 4.213 4.340 0.000 0.000 0.229 75 R C 2.296 178.597 176.300 0.001 0.000 1.110 75 R CA 1.008 57.090 56.100 -0.031 0.000 0.988 75 R CB -0.103 30.175 30.300 -0.038 0.000 0.871 75 R HN 0.156 nan 8.270 nan 0.000 0.458 76 R N 0.781 121.362 120.500 0.135 0.000 2.062 76 R HA -0.121 4.219 4.340 0.000 0.000 0.231 76 R C 1.702 178.051 176.300 0.082 0.000 1.136 76 R CA 1.819 58.036 56.100 0.195 0.000 0.948 76 R CB -0.152 30.294 30.300 0.244 0.000 0.845 76 R HN 0.339 nan 8.270 nan 0.000 0.430 77 E N 0.320 120.554 120.200 0.058 0.000 2.097 77 E HA -0.265 4.085 4.350 0.000 0.000 0.196 77 E C 2.158 178.762 176.600 0.008 0.000 1.000 77 E CA 1.759 58.181 56.400 0.036 0.000 0.804 77 E CB -0.045 29.671 29.700 0.026 0.000 0.740 77 E HN 0.537 nan 8.360 nan 0.000 0.454 78 Q N 0.075 119.856 119.800 -0.032 0.000 2.172 78 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 78 Q C 2.278 178.216 176.000 -0.103 0.000 0.964 78 Q CA 0.697 56.456 55.803 -0.072 0.000 0.855 78 Q CB 0.070 28.736 28.738 -0.121 0.000 0.918 78 Q HN 0.292 nan 8.270 nan 0.000 0.444 79 L N 0.408 121.547 121.223 -0.141 0.000 2.131 79 L HA -0.118 4.222 4.340 0.000 0.000 0.206 79 L C 2.442 179.318 176.870 0.010 0.000 1.087 79 L CA 0.839 55.591 54.840 -0.147 0.000 0.767 79 L CB -0.258 41.639 42.059 -0.270 0.000 0.917 79 L HN 0.292 nan 8.230 nan 0.000 0.441 80 E N 1.086 121.301 120.200 0.025 0.000 2.023 80 E HA -0.312 4.038 4.350 0.000 0.000 0.196 80 E C 2.446 179.081 176.600 0.058 0.000 1.003 80 E CA 2.215 58.655 56.400 0.066 0.000 0.809 80 E CB 0.050 29.799 29.700 0.082 0.000 0.755 80 E HN 0.370 nan 8.360 nan 0.000 0.449 81 K N 0.413 120.843 120.400 0.049 0.000 2.103 81 K HA -0.223 4.098 4.320 0.000 0.000 0.207 81 K C 1.808 178.434 176.600 0.043 0.000 1.048 81 K CA 1.761 58.074 56.287 0.043 0.000 0.930 81 K CB -1.355 31.165 32.500 0.034 0.000 0.716 81 K HN 0.447 nan 8.250 nan 0.000 0.444 82 Y N 0.704 120.965 120.300 -0.064 0.000 2.114 82 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 82 Y C 2.414 178.276 175.900 -0.063 0.000 1.143 82 Y CA 2.164 60.230 58.100 -0.058 0.000 1.135 82 Y CB -0.039 38.374 38.460 -0.078 0.000 0.980 82 Y HN 0.153 nan 8.280 nan 0.000 0.499 83 M N 0.356 119.932 119.600 -0.040 0.000 2.108 83 M HA -0.299 4.181 4.480 0.000 0.000 0.261 83 M C 2.052 178.174 176.300 -0.296 0.000 1.066 83 M CA 1.915 57.081 55.300 -0.224 0.000 1.107 83 M CB -1.221 31.222 32.600 -0.261 0.000 1.356 83 M HN 0.484 nan 8.290 nan 0.000 0.406 84 Q N -0.193 119.533 119.800 -0.123 0.000 2.084 84 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 84 Q C 2.248 178.207 176.000 -0.068 0.000 0.978 84 Q CA 1.723 57.532 55.803 0.010 0.000 0.844 84 Q CB -0.365 28.419 28.738 0.077 0.000 0.898 84 Q HN 0.595 nan 8.270 nan 0.000 0.426 85 A N 0.409 123.141 122.820 -0.147 0.000 1.933 85 A HA -0.131 4.189 4.320 0.000 0.000 0.218 85 A C 2.320 179.734 177.584 -0.282 0.000 1.175 85 A CA 1.302 53.234 52.037 -0.175 0.000 0.628 85 A CB -0.560 18.341 19.000 -0.165 0.000 0.814 85 A HN 0.211 nan 8.150 nan 0.000 0.444 86 V N -0.589 119.045 119.914 -0.467 0.000 2.379 86 V HA -0.160 3.960 4.120 0.000 0.000 0.245 86 V C 2.767 178.529 176.094 -0.553 0.000 1.044 86 V CA 1.917 63.844 62.300 -0.622 0.000 1.036 86 V CB -0.824 30.435 31.823 -0.940 0.000 0.664 86 V HN 0.609 nan 8.190 nan 0.000 0.453 87 R N -0.048 120.227 120.500 -0.376 0.000 2.152 87 R HA -0.148 4.192 4.340 0.000 0.000 0.232 87 R C 2.341 178.640 176.300 -0.003 0.000 1.117 87 R CA 2.016 58.082 56.100 -0.058 0.000 0.981 87 R CB -0.870 29.670 30.300 0.400 0.000 0.870 87 R HN 0.823 nan 8.270 nan 0.000 0.451 88 Q N 0.100 119.872 119.800 -0.048 0.000 2.331 88 Q HA 0.130 4.470 4.340 0.000 0.000 0.203 88 Q C 1.005 176.960 176.000 -0.076 0.000 0.944 88 Q CA 0.998 56.782 55.803 -0.031 0.000 0.892 88 Q CB -0.267 28.458 28.738 -0.021 0.000 0.983 88 Q HN 0.640 nan 8.270 nan 0.000 0.482 89 D N -0.012 120.304 120.400 -0.141 0.000 2.371 89 D HA 0.090 4.731 4.640 0.000 0.000 0.256 89 D C -1.693 174.525 176.300 -0.137 0.000 1.193 89 D CA -1.915 51.993 54.000 -0.154 0.000 0.881 89 D CB 1.758 42.424 40.800 -0.223 0.000 1.143 89 D HN -0.001 nan 8.370 nan 0.000 0.473 90 P HA -0.191 nan 4.420 nan 0.000 0.216 90 P C 1.489 178.734 177.300 -0.092 0.000 1.157 90 P CA 0.631 63.688 63.100 -0.072 0.000 0.880 90 P CB 0.244 31.911 31.700 -0.055 0.000 0.791 91 L N -1.671 119.471 121.223 -0.135 0.000 2.095 91 L HA -0.036 4.304 4.340 0.000 0.000 0.204 91 L C 2.178 178.881 176.870 -0.278 0.000 1.080 91 L CA 1.691 56.428 54.840 -0.173 0.000 0.759 91 L CB -1.175 40.766 42.059 -0.197 0.000 0.914 91 L HN -0.120 nan 8.230 nan 0.000 0.439 92 L N -1.263 119.753 121.223 -0.346 0.000 2.102 92 L HA 0.069 4.409 4.340 0.000 0.000 0.202 92 L C 2.480 179.155 176.870 -0.325 0.000 1.076 92 L CA 0.917 55.491 54.840 -0.444 0.000 0.761 92 L CB -1.291 40.467 42.059 -0.503 0.000 0.921 92 L HN 0.370 nan 8.230 nan 0.000 0.444 93 G N -0.130 108.512 108.800 -0.263 0.000 2.485 93 G HA2 -0.278 3.682 3.960 0.000 0.000 0.221 93 G HA3 -0.278 3.682 3.960 0.000 0.000 0.221 93 G C 1.546 176.490 174.900 0.073 0.000 1.115 93 G CA 1.180 46.207 45.100 -0.122 0.000 0.751 93 G HN 0.500 nan 8.290 nan 0.000 0.567 94 S N -0.156 115.563 115.700 0.033 0.000 2.557 94 S HA 0.319 4.790 4.470 0.000 0.000 0.223 94 S C 1.044 175.712 174.600 0.113 0.000 0.969 94 S CA 0.407 58.658 58.200 0.086 0.000 0.927 94 S CB -0.032 63.198 63.200 0.049 0.000 0.806 94 S HN 0.503 nan 8.310 nan 0.000 0.489 95 S N 0.931 116.703 115.700 0.120 0.000 2.579 95 S HA 0.188 4.658 4.470 0.000 0.000 0.275 95 S C 0.971 175.699 174.600 0.212 0.000 1.345 95 S CA -0.073 58.236 58.200 0.182 0.000 1.031 95 S CB 1.098 64.415 63.200 0.195 0.000 0.892 95 S HN 0.541 nan 8.310 nan 0.000 0.529 96 E N 1.399 121.711 120.200 0.188 0.000 2.047 96 E HA -0.166 4.184 4.350 0.000 0.000 0.191 96 E C 2.008 178.711 176.600 0.171 0.000 0.987 96 E CA 1.763 58.254 56.400 0.151 0.000 0.799 96 E CB -0.655 29.108 29.700 0.104 0.000 0.752 96 E HN 0.966 nan 8.360 nan 0.000 0.449 97 T N -1.397 113.272 114.554 0.191 0.000 2.867 97 T HA -0.171 4.179 4.350 0.000 0.000 0.268 97 T C 1.712 176.558 174.700 0.243 0.000 1.057 97 T CA 1.013 63.222 62.100 0.181 0.000 1.136 97 T CB -0.497 68.456 68.868 0.142 0.000 0.874 97 T HN 0.239 nan 8.240 nan 0.000 0.466 98 F N 2.868 122.888 119.950 0.116 0.000 2.060 98 F HA 0.102 4.629 4.527 -0.000 0.000 0.295 98 F C 2.035 177.955 175.800 0.200 0.000 1.120 98 F CA 1.395 59.467 58.000 0.121 0.000 1.205 98 F CB -0.727 38.306 39.000 0.055 0.000 0.986 98 F HN 0.150 nan 8.300 nan 0.000 0.470 99 N N -0.206 118.607 118.700 0.188 0.000 2.104 99 N HA -0.204 4.537 4.740 0.000 0.000 0.190 99 N C 1.953 177.493 175.510 0.050 0.000 1.024 99 N CA 1.807 54.906 53.050 0.082 0.000 0.853 99 N CB -0.282 38.300 38.487 0.157 0.000 1.008 99 N HN 0.347 nan 8.380 nan 0.000 0.424 100 S N 0.362 116.114 115.700 0.087 0.000 2.382 100 S HA -0.181 4.289 4.470 0.000 0.000 0.228 100 S C 1.811 176.442 174.600 0.051 0.000 1.027 100 S CA 0.669 58.906 58.200 0.063 0.000 0.991 100 S CB -0.783 62.462 63.200 0.076 0.000 0.823 100 S HN 0.401 nan 8.310 nan 0.000 0.469 101 F N 2.456 122.368 119.950 -0.063 0.000 2.134 101 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 101 F C 2.029 177.767 175.800 -0.104 0.000 1.097 101 F CA 1.203 59.153 58.000 -0.084 0.000 1.264 101 F CB -0.280 38.659 39.000 -0.103 0.000 1.001 101 F HN 0.108 nan 8.300 nan 0.000 0.479 102 L N 0.074 121.234 121.223 -0.104 0.000 2.012 102 L HA -0.245 4.095 4.340 0.000 0.000 0.210 102 L C 2.708 179.544 176.870 -0.056 0.000 1.073 102 L CA 1.637 56.424 54.840 -0.087 0.000 0.748 102 L CB -0.720 41.312 42.059 -0.046 0.000 0.891 102 L HN 0.124 nan 8.230 nan 0.000 0.431 103 R N -0.311 120.161 120.500 -0.046 0.000 2.082 103 R HA -0.238 4.102 4.340 0.000 0.000 0.234 103 R C 2.379 178.607 176.300 -0.120 0.000 1.136 103 R CA 1.738 57.807 56.100 -0.052 0.000 0.935 103 R CB -0.516 29.770 30.300 -0.023 0.000 0.842 103 R HN 0.156 nan 8.270 nan 0.000 0.430 104 R N 1.028 121.439 120.500 -0.149 0.000 2.096 104 R HA -0.163 4.177 4.340 0.000 0.000 0.240 104 R C 2.148 178.302 176.300 -0.243 0.000 1.139 104 R CA 2.038 58.031 56.100 -0.178 0.000 0.952 104 R CB -0.724 29.475 30.300 -0.168 0.000 0.854 104 R HN 0.320 nan 8.270 nan 0.000 0.436 105 A N 0.013 122.606 122.820 -0.378 0.000 1.933 105 A HA -0.234 4.086 4.320 0.000 0.000 0.218 105 A C 2.153 179.596 177.584 -0.235 0.000 1.175 105 A CA 1.659 53.483 52.037 -0.356 0.000 0.628 105 A CB -0.667 18.018 19.000 -0.524 0.000 0.814 105 A HN 0.632 nan 8.150 nan 0.000 0.444 106 Q N -0.409 119.239 119.800 -0.253 0.000 2.046 106 Q HA -0.261 4.080 4.340 0.000 0.000 0.200 106 Q C 2.219 178.080 176.000 -0.231 0.000 0.975 106 Q CA 1.801 57.392 55.803 -0.354 0.000 0.836 106 Q CB -0.269 28.177 28.738 -0.487 0.000 0.896 106 Q HN 0.804 nan 8.270 nan 0.000 0.428 107 Q N -0.163 119.530 119.800 -0.179 0.000 2.439 107 Q HA -0.213 4.128 4.340 0.000 0.000 0.211 107 Q C 1.208 177.122 176.000 -0.143 0.000 0.978 107 Q CA 1.461 57.182 55.803 -0.138 0.000 0.897 107 Q CB 0.136 28.806 28.738 -0.113 0.000 0.956 107 Q HN 0.357 nan 8.270 nan 0.000 0.483 108 E N -0.284 119.823 120.200 -0.156 0.000 2.400 108 E HA 0.128 4.478 4.350 0.000 0.000 0.195 108 E C 0.760 177.284 176.600 -0.128 0.000 1.012 108 E CA 0.642 56.950 56.400 -0.152 0.000 0.875 108 E CB 0.144 29.759 29.700 -0.140 0.000 0.859 108 E HN 0.423 nan 8.360 nan 0.000 0.498 109 A N 0.940 123.702 122.820 -0.097 0.000 2.324 109 A HA 0.031 4.351 4.320 0.000 0.000 0.240 109 A C -0.388 177.233 177.584 0.061 0.000 1.347 109 A CA 0.121 52.143 52.037 -0.025 0.000 1.036 109 A CB -0.869 18.093 19.000 -0.063 0.000 0.917 109 A HN 0.385 nan 8.150 nan 0.000 0.519 110 H N 0.000 119.045 119.070 -0.042 0.000 2.539 110 H HA 0.000 4.556 4.556 0.000 0.000 0.296 110 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 110 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 110 H HN 0.000 nan 8.280 nan 0.000 0.496