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 2pu9_1_A DATA FIRST_RESID 8 DATA SEQUENCE NKTLAAMKNF AEQYAKRTDT YFCSDLSVTA VVIEGLARHK EELGSPLCPC DATA SEQUENCE RHYEDKEAEV KNTFWNCPCV PMRERKECHC MLFLTPDNDF AGDAQDIPME DATA SEQUENCE TLEEVKASMA 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.517 175.510 0.012 0.000 1.280 8 N CA 0.000 53.055 53.050 0.008 0.000 0.885 8 N CB 0.000 38.490 38.487 0.005 0.000 1.341 9 K N 0.205 120.613 120.400 0.012 0.000 2.026 9 K HA 0.034 4.353 4.320 -0.003 0.000 0.208 9 K C 1.377 177.989 176.600 0.019 0.000 1.048 9 K CA 2.179 58.476 56.287 0.016 0.000 0.929 9 K CB -1.047 31.460 32.500 0.013 0.000 0.713 9 K HN 0.573 nan 8.250 nan 0.000 0.439 10 T N 1.558 116.121 114.554 0.015 0.000 2.746 10 T HA -0.084 4.265 4.350 -0.003 0.000 0.267 10 T C 1.655 176.370 174.700 0.024 0.000 1.039 10 T CA 1.339 63.449 62.100 0.016 0.000 1.142 10 T CB -0.360 68.513 68.868 0.009 0.000 0.866 10 T HN 0.133 nan 8.240 nan 0.000 0.444 11 L N 1.310 122.545 121.223 0.020 0.000 2.046 11 L HA 0.061 4.400 4.340 -0.003 0.000 0.208 11 L C 2.597 179.490 176.870 0.038 0.000 1.077 11 L CA 1.855 56.709 54.840 0.022 0.000 0.747 11 L CB -0.986 41.079 42.059 0.009 0.000 0.896 11 L HN 0.225 nan 8.230 nan 0.000 0.432 12 A N -0.574 122.268 122.820 0.037 0.000 1.902 12 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 12 A C 2.444 180.071 177.584 0.071 0.000 1.181 12 A CA 1.784 53.850 52.037 0.048 0.000 0.623 12 A CB -1.166 17.857 19.000 0.038 0.000 0.818 12 A HN 0.558 nan 8.150 nan 0.000 0.443 13 A N -1.327 121.534 122.820 0.068 0.000 1.933 13 A HA -0.093 4.225 4.320 -0.003 0.000 0.218 13 A C 2.147 179.820 177.584 0.147 0.000 1.175 13 A CA 2.184 54.275 52.037 0.090 0.000 0.628 13 A CB -0.442 18.593 19.000 0.058 0.000 0.814 13 A HN 0.500 nan 8.150 nan 0.000 0.444 14 M N -0.153 119.526 119.600 0.131 0.000 2.175 14 M HA -0.030 4.449 4.480 -0.003 0.000 0.264 14 M C 1.927 178.379 176.300 0.252 0.000 1.063 14 M CA 1.917 57.339 55.300 0.203 0.000 1.119 14 M CB -0.420 32.251 32.600 0.119 0.000 1.377 14 M HN 0.435 nan 8.290 nan 0.000 0.415 15 K N -0.508 119.981 120.400 0.148 0.000 2.026 15 K HA -0.162 4.157 4.320 -0.003 0.000 0.208 15 K C 1.671 178.370 176.600 0.165 0.000 1.048 15 K CA 1.550 57.909 56.287 0.120 0.000 0.929 15 K CB -0.137 32.406 32.500 0.071 0.000 0.713 15 K HN 0.377 nan 8.250 nan 0.000 0.439 16 N N 0.492 119.289 118.700 0.161 0.000 2.166 16 N HA -0.175 4.563 4.740 -0.003 0.000 0.186 16 N C 1.670 177.294 175.510 0.191 0.000 1.019 16 N CA 1.126 54.268 53.050 0.153 0.000 0.856 16 N CB -0.371 38.191 38.487 0.125 0.000 0.993 16 N HN 0.231 nan 8.380 nan 0.000 0.426 17 F N 1.969 121.996 119.950 0.128 0.000 2.102 17 F HA -0.077 4.447 4.527 -0.006 0.000 0.298 17 F C 2.237 178.198 175.800 0.269 0.000 1.105 17 F CA 1.427 59.518 58.000 0.152 0.000 1.239 17 F CB -0.595 38.472 39.000 0.111 0.000 0.991 17 F HN 0.008 nan 8.300 nan 0.000 0.474 18 A N 0.435 123.192 122.820 -0.105 0.000 1.902 18 A HA -0.204 4.115 4.320 -0.003 0.000 0.217 18 A C 2.145 179.916 177.584 0.312 0.000 1.181 18 A CA 1.909 53.988 52.037 0.070 0.000 0.623 18 A CB -0.992 18.116 19.000 0.181 0.000 0.818 18 A HN 0.614 nan 8.150 nan 0.000 0.443 19 E N -0.900 119.464 120.200 0.273 0.000 2.077 19 E HA -0.256 4.092 4.350 -0.003 0.000 0.193 19 E C 2.257 178.844 176.600 -0.023 0.000 0.989 19 E CA 1.377 57.866 56.400 0.149 0.000 0.800 19 E CB -0.173 29.609 29.700 0.137 0.000 0.746 19 E HN 0.817 nan 8.360 nan 0.000 0.452 20 Q N -0.152 119.644 119.800 -0.008 0.000 2.123 20 Q HA -0.192 4.146 4.340 -0.003 0.000 0.199 20 Q C 1.910 177.852 176.000 -0.097 0.000 0.966 20 Q CA 1.062 56.841 55.803 -0.039 0.000 0.845 20 Q CB -0.076 28.679 28.738 0.029 0.000 0.907 20 Q HN 0.289 nan 8.270 nan 0.000 0.439 21 Y N 0.220 120.328 120.300 -0.320 0.000 2.242 21 Y HA -0.096 4.452 4.550 -0.002 0.000 0.291 21 Y C 2.005 177.646 175.900 -0.431 0.000 1.137 21 Y CA 1.185 59.009 58.100 -0.461 0.000 1.181 21 Y CB -0.426 37.500 38.460 -0.891 0.000 0.989 21 Y HN 0.241 nan 8.280 nan 0.000 0.527 22 A N 0.353 123.029 122.820 -0.239 0.000 1.877 22 A HA -0.217 4.101 4.320 -0.003 0.000 0.216 22 A C 2.235 179.566 177.584 -0.423 0.000 1.186 22 A CA 2.082 53.956 52.037 -0.271 0.000 0.620 22 A CB -0.541 18.286 19.000 -0.288 0.000 0.822 22 A HN 0.481 nan 8.150 nan 0.000 0.443 23 K N -0.864 119.318 120.400 -0.364 0.000 2.057 23 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 23 K C 2.364 178.790 176.600 -0.290 0.000 1.049 23 K CA 1.421 57.514 56.287 -0.323 0.000 0.931 23 K CB -0.193 32.171 32.500 -0.225 0.000 0.714 23 K HN 0.462 nan 8.250 nan 0.000 0.440 24 R N 1.083 121.398 120.500 -0.308 0.000 2.096 24 R HA -0.107 4.231 4.340 -0.003 0.000 0.235 24 R C 1.690 177.772 176.300 -0.363 0.000 1.127 24 R CA 1.958 57.878 56.100 -0.299 0.000 0.968 24 R CB -0.109 30.012 30.300 -0.297 0.000 0.861 24 R HN 0.292 nan 8.270 nan 0.000 0.440 25 T N -2.452 111.792 114.554 -0.518 0.000 3.105 25 T HA 0.115 4.463 4.350 -0.003 0.000 0.253 25 T C -0.093 174.440 174.700 -0.279 0.000 1.047 25 T CA -0.017 61.813 62.100 -0.451 0.000 0.944 25 T CB 0.196 68.657 68.868 -0.679 0.000 1.016 25 T HN 0.211 nan 8.240 nan 0.000 0.544 26 D N 2.214 122.454 120.400 -0.268 0.000 2.723 26 D HA -0.128 4.510 4.640 -0.003 0.000 0.236 26 D C 0.172 176.395 176.300 -0.128 0.000 1.138 26 D CA 1.562 55.452 54.000 -0.183 0.000 0.676 26 D CB -1.681 39.084 40.800 -0.059 0.000 1.069 26 D HN 0.799 nan 8.370 nan 0.000 0.430 27 T N -2.862 111.538 114.554 -0.257 0.000 2.942 27 T HA 0.714 5.063 4.350 -0.003 0.000 0.289 27 T C -0.241 174.281 174.700 -0.298 0.000 1.044 27 T CA -0.760 61.310 62.100 -0.051 0.000 1.023 27 T CB 2.105 71.018 68.868 0.075 0.000 1.123 27 T HN 0.009 nan 8.240 nan 0.000 0.512 28 Y N -0.806 119.523 120.300 0.050 0.000 2.570 28 Y HA 0.574 5.123 4.550 -0.003 0.000 0.345 28 Y C 0.031 176.033 175.900 0.170 0.000 1.014 28 Y CA -1.809 56.292 58.100 0.002 0.000 1.063 28 Y CB 1.482 39.942 38.460 0.000 0.000 1.272 28 Y HN 0.669 nan 8.280 nan 0.000 0.477 29 F N 0.397 120.456 119.950 0.180 0.000 2.450 29 F HA 0.179 4.707 4.527 0.001 0.000 0.339 29 F C 0.919 176.781 175.800 0.103 0.000 1.146 29 F CA -0.786 57.267 58.000 0.089 0.000 1.267 29 F CB 0.575 39.602 39.000 0.046 0.000 1.178 29 F HN 0.396 nan 8.300 nan 0.000 0.585 30 C N 2.774 122.224 119.300 0.250 0.000 2.634 30 C HA -0.039 4.419 4.460 -0.003 0.000 0.417 30 C C 1.961 177.041 174.990 0.150 0.000 1.334 30 C CA 0.182 59.296 59.018 0.160 0.000 1.829 30 C CB -0.193 27.577 27.740 0.050 0.000 2.665 30 C HN 1.027 nan 8.230 nan 0.000 0.614 31 S N 2.114 117.901 115.700 0.146 0.000 2.419 31 S HA -0.177 4.292 4.470 -0.003 0.000 0.235 31 S C 0.483 175.131 174.600 0.079 0.000 1.019 31 S CA 1.475 59.744 58.200 0.114 0.000 0.982 31 S CB -0.326 62.942 63.200 0.113 0.000 0.789 31 S HN 0.927 nan 8.310 nan 0.000 0.490 32 D N 0.878 121.310 120.400 0.054 0.000 2.428 32 D HA 0.292 4.930 4.640 -0.003 0.000 0.221 32 D C 0.798 177.091 176.300 -0.012 0.000 1.123 32 D CA -0.443 53.564 54.000 0.011 0.000 0.869 32 D CB 0.436 41.222 40.800 -0.023 0.000 1.032 32 D HN 0.235 nan 8.370 nan 0.000 0.506 33 L N 2.323 123.543 121.223 -0.004 0.000 2.450 33 L HA -0.116 4.222 4.340 -0.003 0.000 0.224 33 L C 2.084 178.905 176.870 -0.082 0.000 1.149 33 L CA 0.382 55.199 54.840 -0.038 0.000 0.816 33 L CB -0.182 41.873 42.059 -0.007 0.000 0.932 33 L HN 0.295 nan 8.230 nan 0.000 0.449 34 S N -0.597 115.062 115.700 -0.068 0.000 2.402 34 S HA -0.120 4.349 4.470 -0.003 0.000 0.229 34 S C 2.045 176.580 174.600 -0.108 0.000 1.021 34 S CA 0.879 59.031 58.200 -0.080 0.000 0.974 34 S CB -0.024 63.138 63.200 -0.065 0.000 0.800 34 S HN 0.200 nan 8.310 nan 0.000 0.484 35 V N 1.711 121.555 119.914 -0.118 0.000 2.307 35 V HA -0.167 3.952 4.120 -0.003 0.000 0.245 35 V C 2.510 178.495 176.094 -0.181 0.000 1.045 35 V CA 2.072 64.286 62.300 -0.144 0.000 1.024 35 V CB -1.311 30.426 31.823 -0.143 0.000 0.651 35 V HN 0.496 nan 8.190 nan 0.000 0.449 36 T N 0.604 115.028 114.554 -0.217 0.000 2.684 36 T HA -0.211 4.137 4.350 -0.003 0.000 0.267 36 T C 2.070 176.581 174.700 -0.315 0.000 1.036 36 T CA 1.751 63.634 62.100 -0.360 0.000 1.148 36 T CB -0.514 68.037 68.868 -0.529 0.000 0.863 36 T HN 0.567 nan 8.240 nan 0.000 0.436 37 A N 1.665 124.350 122.820 -0.226 0.000 1.883 37 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 37 A C 2.709 180.209 177.584 -0.139 0.000 1.186 37 A CA 2.032 53.969 52.037 -0.167 0.000 0.624 37 A CB -1.152 17.778 19.000 -0.116 0.000 0.822 37 A HN 0.516 nan 8.150 nan 0.000 0.444 38 V N -2.425 117.411 119.914 -0.131 0.000 2.515 38 V HA -0.148 3.971 4.120 -0.003 0.000 0.250 38 V C 2.149 178.170 176.094 -0.122 0.000 1.058 38 V CA 2.062 64.294 62.300 -0.114 0.000 1.064 38 V CB -1.250 30.510 31.823 -0.106 0.000 0.675 38 V HN 0.200 nan 8.190 nan 0.000 0.461 39 V N 0.493 120.319 119.914 -0.147 0.000 2.358 39 V HA -0.165 3.953 4.120 -0.003 0.000 0.246 39 V C 2.534 178.559 176.094 -0.114 0.000 1.047 39 V CA 2.383 64.600 62.300 -0.138 0.000 1.035 39 V CB -0.536 31.180 31.823 -0.177 0.000 0.658 39 V HN 0.469 nan 8.190 nan 0.000 0.452 40 I N 0.244 120.735 120.570 -0.132 0.000 2.226 40 I HA -0.230 3.939 4.170 -0.003 0.000 0.245 40 I C 2.628 178.714 176.117 -0.051 0.000 1.100 40 I CA 1.769 63.023 61.300 -0.077 0.000 1.374 40 I CB -0.314 37.627 38.000 -0.099 0.000 1.057 40 I HN 0.363 nan 8.210 nan 0.000 0.413 41 E N 1.554 121.711 120.200 -0.072 0.000 2.077 41 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 41 E C 2.149 178.698 176.600 -0.085 0.000 0.989 41 E CA 1.712 58.073 56.400 -0.065 0.000 0.800 41 E CB -0.562 29.097 29.700 -0.068 0.000 0.746 41 E HN 0.381 nan 8.360 nan 0.000 0.452 42 G N 0.676 109.409 108.800 -0.113 0.000 2.418 42 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 42 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 42 G C 1.638 176.419 174.900 -0.199 0.000 1.158 42 G CA 0.948 45.937 45.100 -0.185 0.000 0.771 42 G HN 0.311 nan 8.290 nan 0.000 0.545 43 L N 0.587 121.765 121.223 -0.075 0.000 2.056 43 L HA -0.040 4.298 4.340 -0.003 0.000 0.207 43 L C 3.430 180.306 176.870 0.009 0.000 1.078 43 L CA 1.021 55.866 54.840 0.008 0.000 0.749 43 L CB -0.399 41.698 42.059 0.062 0.000 0.901 43 L HN 0.304 nan 8.230 nan 0.000 0.433 44 A N 0.051 122.866 122.820 -0.008 0.000 1.908 44 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 44 A C 2.378 179.961 177.584 -0.002 0.000 1.181 44 A CA 1.564 53.601 52.037 0.000 0.000 0.627 44 A CB -0.508 18.491 19.000 -0.003 0.000 0.818 44 A HN 0.316 nan 8.150 nan 0.000 0.445 45 R N -1.368 119.110 120.500 -0.037 0.000 2.091 45 R HA -0.160 4.178 4.340 -0.003 0.000 0.238 45 R C 2.122 178.456 176.300 0.056 0.000 1.136 45 R CA 1.802 57.887 56.100 -0.026 0.000 0.959 45 R CB -0.588 29.659 30.300 -0.088 0.000 0.856 45 R HN 0.785 nan 8.270 nan 0.000 0.437 46 H N -0.193 118.879 119.070 0.004 0.000 2.357 46 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 46 H C 2.180 177.496 175.328 -0.019 0.000 1.082 46 H CA 1.059 57.106 56.048 -0.003 0.000 1.342 46 H CB 0.166 29.934 29.762 0.009 0.000 1.389 46 H HN -0.053 nan 8.280 nan 0.000 0.511 47 K N 1.561 122.025 120.400 0.107 0.000 2.097 47 K HA -0.156 4.163 4.320 -0.003 0.000 0.206 47 K C 1.754 178.367 176.600 0.022 0.000 1.049 47 K CA 1.591 57.897 56.287 0.033 0.000 0.933 47 K CB 0.005 32.507 32.500 0.003 0.000 0.717 47 K HN 0.352 nan 8.250 nan 0.000 0.442 48 E N 0.068 120.286 120.200 0.030 0.000 2.051 48 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 48 E C 1.864 178.476 176.600 0.021 0.000 0.991 48 E CA 1.692 58.104 56.400 0.020 0.000 0.799 48 E CB -0.025 29.686 29.700 0.018 0.000 0.748 48 E HN 0.477 nan 8.360 nan 0.000 0.449 49 E N -0.091 120.132 120.200 0.038 0.000 2.250 49 E HA 0.001 4.349 4.350 -0.003 0.000 0.192 49 E C 1.740 178.345 176.600 0.008 0.000 0.986 49 E CA 0.475 56.893 56.400 0.030 0.000 0.849 49 E CB 0.331 30.063 29.700 0.054 0.000 0.797 49 E HN 0.215 nan 8.360 nan 0.000 0.482 50 L N -1.259 119.964 121.223 0.000 0.000 2.672 50 L HA 0.337 4.675 4.340 -0.003 0.000 0.236 50 L C 1.493 178.339 176.870 -0.040 0.000 1.092 50 L CA 0.365 55.181 54.840 -0.040 0.000 0.887 50 L CB 0.671 42.673 42.059 -0.095 0.000 1.168 50 L HN 0.295 nan 8.230 nan 0.000 0.502 51 G N -0.026 108.759 108.800 -0.025 0.000 2.217 51 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.246 51 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.246 51 G C 0.241 175.117 174.900 -0.040 0.000 0.990 51 G CA 0.197 45.279 45.100 -0.030 0.000 0.627 51 G HN 0.291 nan 8.290 nan 0.000 0.522 52 S N 1.332 117.005 115.700 -0.045 0.000 2.541 52 S HA 0.648 5.117 4.470 -0.003 0.000 0.280 52 S C -2.925 171.658 174.600 -0.028 0.000 1.112 52 S CA -0.850 57.318 58.200 -0.054 0.000 0.925 52 S CB 3.290 66.450 63.200 -0.066 0.000 1.067 52 S HN 0.177 nan 8.310 nan 0.000 0.479 53 P HA 0.191 nan 4.420 nan 0.000 0.237 53 P C -0.591 176.767 177.300 0.096 0.000 1.788 53 P CA -0.151 62.970 63.100 0.034 0.000 1.061 53 P CB -0.345 31.329 31.700 -0.043 0.000 1.967 54 L N 1.783 123.059 121.223 0.088 0.000 2.485 54 L HA 0.030 4.368 4.340 -0.003 0.000 0.275 54 L C 1.508 178.601 176.870 0.372 0.000 1.207 54 L CA -0.200 54.695 54.840 0.091 0.000 0.855 54 L CB 0.302 42.162 42.059 -0.331 0.000 1.114 54 L HN 0.332 nan 8.230 nan 0.000 0.485 55 C N 6.334 125.869 119.300 0.391 0.000 2.538 55 C HA 0.046 4.504 4.460 -0.003 0.000 0.408 55 C C -0.488 174.714 174.990 0.353 0.000 1.421 55 C CA -1.056 58.167 59.018 0.343 0.000 1.642 55 C CB -0.101 27.819 27.740 0.301 0.000 2.553 55 C HN 0.637 nan 8.230 nan 0.000 0.604 56 P HA 0.119 nan 4.420 nan 0.000 0.249 56 P C 0.416 177.730 177.300 0.023 0.000 1.229 56 P CA 0.635 63.782 63.100 0.080 0.000 0.788 56 P CB -0.168 31.482 31.700 -0.085 0.000 1.072 57 C N 0.575 119.881 119.300 0.009 0.000 2.647 57 C HA 0.393 4.852 4.460 -0.003 0.000 0.296 57 C C 0.619 175.557 174.990 -0.087 0.000 1.403 57 C CA -0.423 58.589 59.018 -0.010 0.000 1.781 57 C CB -1.061 26.686 27.740 0.012 0.000 2.464 57 C HN 0.085 nan 8.230 nan 0.000 0.559 58 R N 0.344 120.674 120.500 -0.284 0.000 2.744 58 R HA 0.410 4.748 4.340 -0.003 0.000 0.279 58 R C -1.126 174.703 176.300 -0.785 0.000 0.977 58 R CA -0.497 55.215 56.100 -0.647 0.000 0.906 58 R CB 1.197 30.814 30.300 -1.137 0.000 1.197 58 R HN 0.440 nan 8.270 nan 0.000 0.463 59 H N 1.023 119.638 119.070 -0.759 0.000 2.457 59 H HA 0.498 5.052 4.556 -0.004 0.000 0.335 59 H C -1.128 173.779 175.328 -0.702 0.000 1.115 59 H CA -0.263 55.438 56.048 -0.578 0.000 1.219 59 H CB 0.719 30.323 29.762 -0.262 0.000 1.471 59 H HN 0.433 nan 8.280 nan 0.000 0.491 60 Y N 2.324 122.202 120.300 -0.703 0.000 2.446 60 Y HA 0.238 4.785 4.550 -0.005 0.000 0.345 60 Y C 0.978 176.617 175.900 -0.435 0.000 0.984 60 Y CA -0.856 57.001 58.100 -0.406 0.000 1.058 60 Y CB 1.690 40.003 38.460 -0.245 0.000 1.220 60 Y HN 0.636 nan 8.280 nan 0.000 0.455 61 E N 0.557 120.747 120.200 -0.015 0.000 2.250 61 E HA -0.052 4.296 4.350 -0.003 0.000 0.192 61 E C -0.338 176.271 176.600 0.015 0.000 0.986 61 E CA 0.882 57.290 56.400 0.014 0.000 0.849 61 E CB 0.414 30.146 29.700 0.053 0.000 0.797 61 E HN 0.548 nan 8.360 nan 0.000 0.482 62 D N 0.136 120.552 120.400 0.026 0.000 2.364 62 D HA 0.125 4.764 4.640 -0.003 0.000 0.251 62 D C 0.489 176.765 176.300 -0.041 0.000 1.282 62 D CA -0.121 53.878 54.000 -0.002 0.000 0.927 62 D CB 0.537 41.339 40.800 0.004 0.000 1.267 62 D HN -0.207 nan 8.370 nan 0.000 0.531 63 K N 0.942 121.293 120.400 -0.081 0.000 2.044 63 K HA -0.207 4.111 4.320 -0.003 0.000 0.210 63 K C 1.253 177.739 176.600 -0.190 0.000 1.049 63 K CA 1.441 57.603 56.287 -0.209 0.000 0.927 63 K CB 0.359 32.741 32.500 -0.196 0.000 0.713 63 K HN 0.228 nan 8.250 nan 0.000 0.443 64 E N 0.640 120.773 120.200 -0.112 0.000 2.085 64 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 64 E C 1.907 178.462 176.600 -0.075 0.000 0.994 64 E CA 1.475 57.822 56.400 -0.087 0.000 0.801 64 E CB -0.359 29.308 29.700 -0.054 0.000 0.743 64 E HN 0.367 nan 8.360 nan 0.000 0.453 65 A N 1.237 124.022 122.820 -0.058 0.000 1.902 65 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 65 A C 1.984 179.543 177.584 -0.041 0.000 1.181 65 A CA 1.432 53.448 52.037 -0.036 0.000 0.623 65 A CB -0.349 18.642 19.000 -0.015 0.000 0.818 65 A HN 0.089 nan 8.150 nan 0.000 0.443 66 E N -0.071 120.083 120.200 -0.076 0.000 2.077 66 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 66 E C 2.183 178.730 176.600 -0.088 0.000 0.989 66 E CA 1.328 57.680 56.400 -0.080 0.000 0.800 66 E CB -0.612 28.927 29.700 -0.267 0.000 0.746 66 E HN 0.398 nan 8.360 nan 0.000 0.452 67 V N 2.028 121.860 119.914 -0.136 0.000 2.407 67 V HA -0.225 3.893 4.120 -0.003 0.000 0.248 67 V C 2.281 178.341 176.094 -0.057 0.000 1.055 67 V CA 1.534 63.771 62.300 -0.105 0.000 1.049 67 V CB -0.348 31.406 31.823 -0.114 0.000 0.662 67 V HN 0.148 nan 8.190 nan 0.000 0.455 68 K N 0.202 120.574 120.400 -0.047 0.000 2.103 68 K HA -0.090 4.228 4.320 -0.003 0.000 0.204 68 K C 2.014 178.605 176.600 -0.015 0.000 1.052 68 K CA 1.052 57.322 56.287 -0.029 0.000 0.945 68 K CB -0.738 31.746 32.500 -0.026 0.000 0.722 68 K HN 0.500 nan 8.250 nan 0.000 0.443 69 N N 1.373 120.070 118.700 -0.005 0.000 2.270 69 N HA -0.163 4.576 4.740 -0.003 0.000 0.181 69 N C 0.509 176.037 175.510 0.030 0.000 1.016 69 N CA 2.210 55.270 53.050 0.016 0.000 0.870 69 N CB 0.171 38.674 38.487 0.027 0.000 0.979 69 N HN 0.331 nan 8.380 nan 0.000 0.431 70 T N -3.208 111.360 114.554 0.024 0.000 7.578 70 T HA -0.292 4.057 4.350 -0.003 0.000 0.299 70 T C 0.909 175.624 174.700 0.025 0.000 2.097 70 T CA 1.338 63.446 62.100 0.014 0.000 3.248 70 T CB -2.856 66.001 68.868 -0.018 0.000 2.014 70 T HN 0.303 nan 8.240 nan 0.000 1.198 71 F N 0.649 120.518 119.950 -0.134 0.000 2.091 71 F HA 0.124 4.649 4.527 -0.004 0.000 0.299 71 F C 1.725 177.339 175.800 -0.311 0.000 1.103 71 F CA 2.084 59.907 58.000 -0.295 0.000 1.228 71 F CB -0.295 38.422 39.000 -0.472 0.000 0.984 71 F HN 0.490 nan 8.300 nan 0.000 0.477 72 W N 0.561 122.028 121.300 0.279 0.000 3.388 72 W HA 0.144 4.802 4.660 -0.002 0.000 0.324 72 W C 0.125 176.693 176.519 0.082 0.000 1.250 72 W CA -0.776 56.702 57.345 0.221 0.000 1.809 72 W CB -0.351 29.328 29.460 0.366 0.000 1.083 72 W HN -0.257 nan 8.180 nan 0.000 0.685 73 N N 1.011 119.812 118.700 0.168 0.000 2.442 73 N HA 0.029 4.768 4.740 -0.003 0.000 0.265 73 N C -0.302 175.242 175.510 0.057 0.000 1.138 73 N CA -0.007 53.086 53.050 0.072 0.000 0.956 73 N CB 0.831 39.312 38.487 -0.010 0.000 1.067 73 N HN -0.095 nan 8.380 nan 0.000 0.474 74 C N 5.491 124.836 119.300 0.075 0.000 2.648 74 C HA 0.212 4.670 4.460 -0.003 0.000 0.419 74 C C -1.774 173.168 174.990 -0.081 0.000 1.352 74 C CA -1.213 57.856 59.018 0.084 0.000 1.816 74 C CB -0.500 27.343 27.740 0.171 0.000 2.598 74 C HN 0.580 nan 8.230 nan 0.000 0.598 75 P HA 0.223 nan 4.420 nan 0.000 0.282 75 P C 0.112 177.411 177.300 -0.002 0.000 1.262 75 P CA -0.167 62.927 63.100 -0.009 0.000 0.773 75 P CB 0.114 31.606 31.700 -0.346 0.000 0.879 76 C N 1.601 120.950 119.300 0.081 0.000 2.705 76 C HA 0.109 4.568 4.460 -0.003 0.000 0.365 76 C C 2.190 177.029 174.990 -0.251 0.000 1.353 76 C CA -0.555 58.433 59.018 -0.050 0.000 2.339 76 C CB -0.932 26.911 27.740 0.173 0.000 2.576 76 C HN 0.467 nan 8.230 nan 0.000 0.716 77 V N 2.512 122.021 119.914 -0.675 0.000 2.287 77 V HA -0.114 4.004 4.120 -0.003 0.000 0.248 77 V C -0.162 175.702 176.094 -0.384 0.000 1.053 77 V CA 2.555 64.446 62.300 -0.681 0.000 1.027 77 V CB -1.761 29.283 31.823 -1.298 0.000 0.646 77 V HN 0.775 nan 8.190 nan 0.000 0.447 78 P HA -0.179 nan 4.420 nan 0.000 0.216 78 P C 1.839 179.167 177.300 0.047 0.000 1.150 78 P CA 1.505 64.581 63.100 -0.040 0.000 0.837 78 P CB -0.079 31.689 31.700 0.114 0.000 0.786 79 M N -0.896 118.753 119.600 0.082 0.000 2.098 79 M HA -0.053 4.426 4.480 -0.003 0.000 0.262 79 M C 2.007 178.373 176.300 0.110 0.000 1.072 79 M CA 1.780 57.173 55.300 0.156 0.000 1.133 79 M CB -0.686 32.067 32.600 0.254 0.000 1.344 79 M HN -0.303 nan 8.290 nan 0.000 0.414 80 R N -0.222 120.312 120.500 0.058 0.000 2.096 80 R HA -0.137 4.201 4.340 -0.003 0.000 0.235 80 R C 2.074 178.384 176.300 0.017 0.000 1.127 80 R CA 1.879 58.011 56.100 0.053 0.000 0.968 80 R CB -0.340 29.958 30.300 -0.003 0.000 0.861 80 R HN 0.588 nan 8.270 nan 0.000 0.440 81 E N -0.316 119.876 120.200 -0.013 0.000 2.099 81 E HA -0.016 4.332 4.350 -0.003 0.000 0.191 81 E C 1.554 178.162 176.600 0.014 0.000 0.962 81 E CA 0.532 56.927 56.400 -0.009 0.000 0.826 81 E CB 0.290 29.973 29.700 -0.028 0.000 0.788 81 E HN 0.238 nan 8.360 nan 0.000 0.461 82 R N 0.373 120.891 120.500 0.030 0.000 2.437 82 R HA 0.214 4.552 4.340 -0.003 0.000 0.257 82 R C -0.003 176.338 176.300 0.068 0.000 0.927 82 R CA -0.064 56.065 56.100 0.048 0.000 1.078 82 R CB 0.461 30.797 30.300 0.060 0.000 1.161 82 R HN -0.052 nan 8.270 nan 0.000 0.529 83 K N 1.481 121.927 120.400 0.077 0.000 3.069 83 K HA -0.185 4.134 4.320 -0.003 0.000 0.267 83 K C -1.066 175.622 176.600 0.146 0.000 1.082 83 K CA 0.966 57.313 56.287 0.100 0.000 0.782 83 K CB -1.044 31.493 32.500 0.062 0.000 1.230 83 K HN 0.400 nan 8.250 nan 0.000 0.488 84 E N 0.616 120.914 120.200 0.163 0.000 2.092 84 E HA 0.205 4.554 4.350 -0.003 0.000 0.271 84 E C -0.715 176.041 176.600 0.260 0.000 0.919 84 E CA -0.499 56.019 56.400 0.196 0.000 0.760 84 E CB 1.505 31.311 29.700 0.177 0.000 1.106 84 E HN 0.267 nan 8.360 nan 0.000 0.408 85 C N 4.713 124.182 119.300 0.283 0.000 2.250 85 C HA 0.236 4.695 4.460 -0.003 0.000 0.319 85 C C 1.464 176.610 174.990 0.260 0.000 1.124 85 C CA -0.475 58.733 59.018 0.317 0.000 1.527 85 C CB -1.064 26.899 27.740 0.371 0.000 2.001 85 C HN 0.956 nan 8.230 nan 0.000 0.435 86 H N 2.359 121.545 119.070 0.194 0.000 2.422 86 H HA -0.086 4.469 4.556 -0.002 0.000 0.298 86 H C 1.760 177.133 175.328 0.076 0.000 1.098 86 H CA 2.573 58.700 56.048 0.133 0.000 1.315 86 H CB 0.055 29.891 29.762 0.124 0.000 1.382 86 H HN 0.757 nan 8.280 nan 0.000 0.523 87 C N 0.338 119.590 119.300 -0.081 0.000 2.449 87 C HA 0.049 4.507 4.460 -0.003 0.000 0.283 87 C C 1.470 176.361 174.990 -0.165 0.000 1.453 87 C CA 0.883 59.793 59.018 -0.181 0.000 1.779 87 C CB -1.398 26.300 27.740 -0.071 0.000 1.779 87 C HN 0.834 nan 8.230 nan 0.000 0.546 88 M N -1.599 117.954 119.600 -0.078 0.000 2.818 88 M HA -0.228 4.250 4.480 -0.003 0.000 0.204 88 M C 0.731 176.989 176.300 -0.069 0.000 0.552 88 M CA 0.132 55.413 55.300 -0.033 0.000 0.687 88 M CB -1.315 31.240 32.600 -0.075 0.000 2.512 88 M HN 0.408 nan 8.290 nan 0.000 0.563 89 L N -0.235 120.898 121.223 -0.151 0.000 2.130 89 L HA 0.301 4.639 4.340 -0.003 0.000 0.200 89 L C 0.425 177.126 176.870 -0.282 0.000 1.075 89 L CA 1.913 56.524 54.840 -0.380 0.000 0.768 89 L CB 0.172 41.816 42.059 -0.691 0.000 0.933 89 L HN 0.241 nan 8.230 nan 0.000 0.451 90 F N 1.680 121.758 119.950 0.213 0.000 2.293 90 F HA 0.416 4.942 4.527 -0.002 0.000 0.370 90 F C -0.438 175.472 175.800 0.183 0.000 1.090 90 F CA -0.691 57.440 58.000 0.220 0.000 1.133 90 F CB 0.393 39.524 39.000 0.218 0.000 1.360 90 F HN -0.189 nan 8.300 nan 0.000 0.489 91 L N 2.940 124.359 121.223 0.326 0.000 2.307 91 L HA 0.446 4.785 4.340 -0.003 0.000 0.282 91 L C 0.556 177.575 176.870 0.248 0.000 1.051 91 L CA -0.860 54.136 54.840 0.259 0.000 0.804 91 L CB 1.630 43.831 42.059 0.237 0.000 1.197 91 L HN 0.533 nan 8.230 nan 0.000 0.431 92 T N -0.648 114.021 114.554 0.192 0.000 2.918 92 T HA 0.173 4.521 4.350 -0.003 0.000 0.302 92 T C -2.037 172.743 174.700 0.135 0.000 1.045 92 T CA -1.623 60.572 62.100 0.158 0.000 1.114 92 T CB 0.774 69.709 68.868 0.111 0.000 0.965 92 T HN 0.364 nan 8.240 nan 0.000 0.540 93 P HA 0.025 nan 4.420 nan 0.000 0.261 93 P C 0.233 177.522 177.300 -0.019 0.000 1.288 93 P CA 0.714 63.816 63.100 0.004 0.000 0.751 93 P CB -0.293 31.397 31.700 -0.016 0.000 1.103 94 D N -4.627 115.781 120.400 0.013 0.000 2.500 94 D HA -0.016 4.622 4.640 -0.003 0.000 0.218 94 D C 0.486 176.778 176.300 -0.012 0.000 1.140 94 D CA -0.290 53.706 54.000 -0.005 0.000 0.830 94 D CB -0.614 40.191 40.800 0.007 0.000 1.055 94 D HN -0.143 nan 8.370 nan 0.000 0.512 95 N N 1.081 119.788 118.700 0.012 0.000 2.497 95 N HA -0.016 4.722 4.740 -0.003 0.000 0.271 95 N C 0.147 175.611 175.510 -0.077 0.000 1.142 95 N CA 0.029 53.079 53.050 -0.001 0.000 0.965 95 N CB 1.219 39.759 38.487 0.088 0.000 1.077 95 N HN -0.069 nan 8.380 nan 0.000 0.462 96 D N 2.757 123.020 120.400 -0.229 0.000 2.149 96 D HA -0.160 4.478 4.640 -0.003 0.000 0.198 96 D C 0.952 177.050 176.300 -0.337 0.000 0.990 96 D CA 1.506 55.284 54.000 -0.370 0.000 0.839 96 D CB -0.116 40.307 40.800 -0.628 0.000 0.948 96 D HN 0.569 nan 8.370 nan 0.000 0.460 97 F N 0.710 120.675 119.950 0.025 0.000 2.797 97 F HA 0.311 4.838 4.527 -0.001 0.000 0.302 97 F C 1.175 177.000 175.800 0.041 0.000 1.130 97 F CA -0.625 57.391 58.000 0.026 0.000 1.387 97 F CB -0.626 38.388 39.000 0.023 0.000 1.107 97 F HN -0.218 nan 8.300 nan 0.000 0.577 98 A N 0.718 123.632 122.820 0.156 0.000 2.450 98 A HA 0.560 4.878 4.320 -0.003 0.000 0.255 98 A C 0.961 178.598 177.584 0.089 0.000 1.096 98 A CA 0.294 52.415 52.037 0.140 0.000 0.778 98 A CB -0.322 18.738 19.000 0.101 0.000 1.031 98 A HN 0.353 nan 8.150 nan 0.000 0.494 99 G N 0.557 109.435 108.800 0.130 0.000 2.574 99 G HA2 0.449 4.407 3.960 -0.003 0.000 0.248 99 G HA3 0.449 4.407 3.960 -0.003 0.000 0.248 99 G C 0.035 174.950 174.900 0.025 0.000 1.422 99 G CA 0.350 45.503 45.100 0.089 0.000 1.051 99 G HN 0.725 nan 8.290 nan 0.000 0.560 100 D N -1.518 118.908 120.400 0.044 0.000 2.479 100 D HA 0.429 5.067 4.640 -0.003 0.000 0.218 100 D C 0.680 177.108 176.300 0.213 0.000 1.177 100 D CA 0.022 54.023 54.000 0.002 0.000 0.830 100 D CB 0.329 41.102 40.800 -0.045 0.000 1.014 100 D HN 0.469 nan 8.370 nan 0.000 0.503 101 A N 0.086 123.043 122.820 0.229 0.000 2.320 101 A HA 0.624 4.942 4.320 -0.003 0.000 0.334 101 A C 0.172 177.703 177.584 -0.089 0.000 1.147 101 A CA -0.605 51.511 52.037 0.131 0.000 0.820 101 A CB 1.211 20.296 19.000 0.142 0.000 1.218 101 A HN 0.053 nan 8.150 nan 0.000 0.482 102 Q N 0.268 119.879 119.800 -0.314 0.000 2.084 102 Q HA 0.215 4.553 4.340 -0.003 0.000 0.230 102 Q C -1.258 174.385 176.000 -0.595 0.000 0.806 102 Q CA -0.053 55.258 55.803 -0.819 0.000 1.083 102 Q CB 0.947 29.313 28.738 -0.619 0.000 1.208 102 Q HN 0.761 nan 8.270 nan 0.000 0.462 103 D N 0.876 121.183 120.400 -0.155 0.000 2.756 103 D HA 0.458 5.096 4.640 -0.003 0.000 0.226 103 D C -1.270 175.236 176.300 0.345 0.000 1.186 103 D CA -0.514 53.576 54.000 0.150 0.000 0.845 103 D CB 2.921 43.757 40.800 0.060 0.000 1.610 103 D HN 0.035 nan 8.370 nan 0.000 0.465 104 I N 1.351 122.107 120.570 0.309 0.000 2.571 104 I HA 0.288 4.456 4.170 -0.003 0.000 0.289 104 I C -2.831 173.342 176.117 0.094 0.000 1.115 104 I CA -2.264 59.142 61.300 0.177 0.000 1.045 104 I CB 2.663 40.702 38.000 0.065 0.000 1.238 104 I HN -0.069 nan 8.210 nan 0.000 0.424 105 P HA 0.095 nan 4.420 nan 0.000 0.268 105 P C 0.348 177.664 177.300 0.026 0.000 1.205 105 P CA -0.220 62.906 63.100 0.042 0.000 0.771 105 P CB 0.582 32.302 31.700 0.034 0.000 0.858 106 M N 3.442 123.057 119.600 0.025 0.000 2.213 106 M HA -0.175 4.304 4.480 -0.003 0.000 0.263 106 M C 1.698 178.002 176.300 0.007 0.000 1.062 106 M CA 1.747 57.056 55.300 0.016 0.000 1.105 106 M CB -1.011 31.601 32.600 0.019 0.000 1.385 106 M HN 0.460 nan 8.290 nan 0.000 0.417 107 E N -1.267 118.938 120.200 0.009 0.000 2.118 107 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 107 E C 1.447 178.046 176.600 -0.001 0.000 0.992 107 E CA 1.847 58.250 56.400 0.005 0.000 0.804 107 E CB -0.074 29.631 29.700 0.008 0.000 0.741 107 E HN 0.572 nan 8.360 nan 0.000 0.458 108 T N 1.301 115.854 114.554 -0.001 0.000 2.777 108 T HA -0.099 4.249 4.350 -0.003 0.000 0.266 108 T C 1.871 176.556 174.700 -0.024 0.000 1.040 108 T CA 0.806 62.901 62.100 -0.010 0.000 1.141 108 T CB -0.162 68.703 68.868 -0.006 0.000 0.868 108 T HN 0.152 nan 8.240 nan 0.000 0.444 109 L N 0.600 121.807 121.223 -0.026 0.000 2.012 109 L HA -0.153 4.185 4.340 -0.003 0.000 0.210 109 L C 2.733 179.585 176.870 -0.029 0.000 1.073 109 L CA 1.599 56.417 54.840 -0.037 0.000 0.748 109 L CB -0.383 41.657 42.059 -0.032 0.000 0.891 109 L HN 0.348 nan 8.230 nan 0.000 0.431 110 E N -0.397 119.792 120.200 -0.018 0.000 2.077 110 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 110 E C 2.050 178.640 176.600 -0.017 0.000 0.989 110 E CA 1.342 57.733 56.400 -0.015 0.000 0.800 110 E CB 0.013 29.708 29.700 -0.008 0.000 0.746 110 E HN 0.522 nan 8.360 nan 0.000 0.452 111 E N 0.222 120.413 120.200 -0.016 0.000 2.077 111 E HA -0.160 4.189 4.350 -0.003 0.000 0.193 111 E C 2.216 178.802 176.600 -0.023 0.000 0.989 111 E CA 1.181 57.571 56.400 -0.017 0.000 0.800 111 E CB 0.038 29.730 29.700 -0.013 0.000 0.746 111 E HN 0.083 nan 8.360 nan 0.000 0.452 112 V N 1.687 121.583 119.914 -0.030 0.000 2.307 112 V HA -0.258 3.860 4.120 -0.003 0.000 0.245 112 V C 2.121 178.192 176.094 -0.039 0.000 1.045 112 V CA 1.759 64.035 62.300 -0.039 0.000 1.024 112 V CB -0.411 31.381 31.823 -0.052 0.000 0.651 112 V HN 0.180 nan 8.190 nan 0.000 0.449 113 K N 0.422 120.800 120.400 -0.037 0.000 2.057 113 K HA -0.141 4.178 4.320 -0.003 0.000 0.207 113 K C 2.322 178.905 176.600 -0.028 0.000 1.049 113 K CA 1.520 57.786 56.287 -0.035 0.000 0.931 113 K CB -0.466 32.015 32.500 -0.032 0.000 0.714 113 K HN 0.467 nan 8.250 nan 0.000 0.440 114 A N 1.535 124.341 122.820 -0.023 0.000 1.933 114 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 114 A C 2.155 179.727 177.584 -0.020 0.000 1.175 114 A CA 2.122 54.147 52.037 -0.019 0.000 0.628 114 A CB -0.688 18.302 19.000 -0.015 0.000 0.814 114 A HN 0.417 nan 8.150 nan 0.000 0.444 115 S N -0.907 114.780 115.700 -0.023 0.000 2.474 115 S HA -0.078 4.390 4.470 -0.003 0.000 0.235 115 S C 1.626 176.211 174.600 -0.025 0.000 0.997 115 S CA 1.355 59.541 58.200 -0.023 0.000 0.949 115 S CB -0.399 62.786 63.200 -0.025 0.000 0.766 115 S HN 0.406 nan 8.310 nan 0.000 0.517 116 M N 1.300 120.883 119.600 -0.028 0.000 2.558 116 M HA 0.387 4.865 4.480 -0.003 0.000 0.255 116 M C 1.175 177.461 176.300 -0.023 0.000 1.113 116 M CA 0.167 55.450 55.300 -0.029 0.000 1.097 116 M CB -1.404 31.176 32.600 -0.034 0.000 1.426 116 M HN 0.496 nan 8.290 nan 0.000 0.488 117 A N 0.000 122.808 122.820 -0.020 0.000 2.254 117 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 117 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 117 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486