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 1ihf_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTKAEMSEY LFDKLGLSKR DAKELVELFF EEIRRALENG EQVKLSGFGN DATA SEQUENCE FDLRDKNQRP GRNPKTGEDI PITARRVVTF RPGQKLKSRV ENASPK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.040 52.037 0.004 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 L N 0.508 121.738 121.223 0.011 0.000 2.367 3 L HA 0.238 nan 4.340 nan 0.000 0.275 3 L C -0.815 176.064 176.870 0.014 0.000 1.129 3 L CA 0.717 55.566 54.840 0.016 0.000 0.839 3 L CB 0.647 42.722 42.059 0.026 0.000 1.133 3 L HN -0.095 8.144 8.230 0.015 0.000 0.453 4 T N 1.475 116.040 114.554 0.019 0.000 2.888 4 T HA 0.253 nan 4.350 nan 0.000 0.288 4 T C 0.565 175.290 174.700 0.042 0.000 1.063 4 T CA -1.672 60.434 62.100 0.010 0.000 1.010 4 T CB 2.439 71.307 68.868 0.001 0.000 1.214 4 T HN -0.265 7.989 8.240 0.023 0.000 0.533 5 K N 0.336 120.757 120.400 0.035 0.000 2.097 5 K HA -0.289 nan 4.320 nan 0.000 0.206 5 K C 2.224 178.868 176.600 0.074 0.000 1.049 5 K CA 3.292 59.632 56.287 0.089 0.000 0.933 5 K CB -0.410 32.135 32.500 0.074 0.000 0.717 5 K HN 0.432 8.681 8.250 -0.002 0.000 0.442 6 A N -0.713 122.132 122.820 0.042 0.000 1.883 6 A HA -0.204 nan 4.320 nan 0.000 0.217 6 A C 2.147 179.758 177.584 0.044 0.000 1.186 6 A CA 3.034 55.089 52.037 0.030 0.000 0.624 6 A CB -0.937 18.070 19.000 0.012 0.000 0.822 6 A HN 0.153 8.310 8.150 0.028 0.009 0.444 7 E N -1.486 118.742 120.200 0.047 0.000 2.110 7 E HA -0.384 nan 4.350 nan 0.000 0.193 7 E C 2.610 179.270 176.600 0.101 0.000 0.988 7 E CA 2.915 59.352 56.400 0.061 0.000 0.804 7 E CB -0.149 29.576 29.700 0.041 0.000 0.745 7 E HN -0.641 7.741 8.360 0.037 0.000 0.458 8 M N -0.157 119.504 119.600 0.102 0.000 2.132 8 M HA -0.410 nan 4.480 nan 0.000 0.263 8 M C 2.253 178.640 176.300 0.146 0.000 1.065 8 M CA 4.190 59.567 55.300 0.129 0.000 1.122 8 M CB 0.053 32.728 32.600 0.124 0.000 1.365 8 M HN 0.189 8.532 8.290 0.088 0.000 0.411 9 S N 0.311 116.077 115.700 0.110 0.000 2.348 9 S HA -0.385 nan 4.470 nan 0.000 0.221 9 S C 1.922 176.593 174.600 0.119 0.000 1.033 9 S CA 4.296 62.553 58.200 0.095 0.000 1.010 9 S CB -0.484 62.754 63.200 0.063 0.000 0.891 9 S HN 0.236 8.605 8.310 0.099 0.000 0.442 10 E N 1.884 122.144 120.200 0.100 0.000 2.097 10 E HA -0.350 nan 4.350 nan 0.000 0.196 10 E C 1.713 178.431 176.600 0.198 0.000 1.000 10 E CA 2.689 59.154 56.400 0.108 0.000 0.804 10 E CB -0.361 29.376 29.700 0.062 0.000 0.740 10 E HN -0.320 8.086 8.360 0.077 0.000 0.454 11 Y N 0.100 120.444 120.300 0.075 0.000 2.128 11 Y HA -0.363 nan 4.550 nan 0.000 0.284 11 Y C 1.922 177.857 175.900 0.058 0.000 1.154 11 Y CA 3.425 61.561 58.100 0.059 0.000 1.149 11 Y CB -0.038 38.435 38.460 0.022 0.000 0.976 11 Y HN -0.335 8.109 8.280 0.273 0.000 0.505 12 L N -2.305 118.894 121.223 -0.040 0.000 2.079 12 L HA -0.526 nan 4.340 nan 0.000 0.210 12 L C 2.231 179.039 176.870 -0.103 0.000 1.081 12 L CA 3.103 57.867 54.840 -0.127 0.000 0.752 12 L CB -0.525 41.524 42.059 -0.017 0.000 0.896 12 L HN -0.135 8.175 8.230 0.132 0.000 0.433 13 F N 0.814 120.692 119.950 -0.120 0.000 2.051 13 F HA -0.544 nan 4.527 nan 0.000 0.296 13 F C 1.551 177.278 175.800 -0.121 0.000 1.122 13 F CA 4.177 62.122 58.000 -0.092 0.000 1.201 13 F CB 0.181 39.153 39.000 -0.047 0.000 0.978 13 F HN 0.288 8.706 8.300 0.198 0.001 0.472 14 D N -0.368 120.056 120.400 0.040 0.000 2.104 14 D HA -0.296 nan 4.640 nan 0.000 0.194 14 D C 1.865 178.024 176.300 -0.234 0.000 0.994 14 D CA 3.013 56.970 54.000 -0.072 0.000 0.830 14 D CB -0.388 40.439 40.800 0.045 0.000 0.959 14 D HN -0.090 8.428 8.370 0.247 0.000 0.452 15 K N -1.773 118.404 120.400 -0.371 0.000 2.044 15 K HA -0.059 nan 4.320 nan 0.000 0.204 15 K C 1.551 177.982 176.600 -0.282 0.000 1.049 15 K CA 1.752 57.810 56.287 -0.382 0.000 0.945 15 K CB 0.654 32.740 32.500 -0.690 0.000 0.724 15 K HN -0.278 7.685 8.250 -0.479 0.000 0.440 16 L N -3.519 117.533 121.223 -0.285 0.000 2.585 16 L HA 0.263 nan 4.340 nan 0.000 0.226 16 L C 0.729 177.462 176.870 -0.229 0.000 1.113 16 L CA -0.103 54.610 54.840 -0.212 0.000 0.876 16 L CB 0.869 42.826 42.059 -0.171 0.000 1.072 16 L HN -0.314 7.618 8.230 -0.319 0.106 0.468 17 G N -0.845 107.753 108.800 -0.336 0.000 2.221 17 G HA2 -0.439 nan 3.960 nan 0.000 0.265 17 G HA3 -0.439 nan 3.960 nan 0.000 0.265 17 G C -0.491 174.204 174.900 -0.341 0.000 1.041 17 G CA 0.625 45.466 45.100 -0.432 0.000 0.807 17 G HN -0.171 7.808 8.290 -0.373 0.087 0.502 18 L N -2.017 119.050 121.223 -0.259 0.000 2.418 18 L HA 0.071 nan 4.340 nan 0.000 0.265 18 L C -0.055 176.827 176.870 0.020 0.000 1.143 18 L CA -0.632 54.152 54.840 -0.093 0.000 0.809 18 L CB 0.883 42.925 42.059 -0.028 0.000 1.124 18 L HN -0.819 7.232 8.230 -0.271 0.016 0.456 19 S N -0.407 115.339 115.700 0.076 0.000 2.562 19 S HA -0.032 nan 4.470 nan 0.000 0.281 19 S C 1.150 175.889 174.600 0.232 0.000 1.333 19 S CA 0.162 58.467 58.200 0.175 0.000 1.052 19 S CB 1.241 64.495 63.200 0.090 0.000 0.884 19 S HN 0.226 8.553 8.310 0.029 0.000 0.506 20 K N 4.825 125.377 120.400 0.253 0.000 2.211 20 K HA -0.364 nan 4.320 nan 0.000 0.204 20 K C 2.357 178.991 176.600 0.056 0.000 1.047 20 K CA 3.713 60.057 56.287 0.094 0.000 0.935 20 K CB -0.279 32.163 32.500 -0.095 0.000 0.728 20 K HN 0.746 9.170 8.250 0.291 0.000 0.452 21 R N -0.259 120.274 120.500 0.055 0.000 2.062 21 R HA -0.294 nan 4.340 nan 0.000 0.231 21 R C 1.762 178.086 176.300 0.040 0.000 1.136 21 R CA 3.079 59.200 56.100 0.036 0.000 0.948 21 R CB -0.326 29.992 30.300 0.031 0.000 0.845 21 R HN 0.034 8.310 8.270 0.070 0.037 0.430 22 D N -0.606 119.822 120.400 0.046 0.000 2.117 22 D HA -0.228 nan 4.640 nan 0.000 0.197 22 D C 2.142 178.466 176.300 0.039 0.000 0.987 22 D CA 3.089 57.111 54.000 0.036 0.000 0.829 22 D CB -0.351 40.465 40.800 0.026 0.000 0.961 22 D HN -0.422 7.980 8.370 0.054 0.000 0.460 23 A N -0.126 122.730 122.820 0.059 0.000 1.883 23 A HA -0.341 nan 4.320 nan 0.000 0.217 23 A C 1.678 179.295 177.584 0.054 0.000 1.186 23 A CA 3.375 55.448 52.037 0.060 0.000 0.624 23 A CB -0.667 18.396 19.000 0.106 0.000 0.822 23 A HN 0.279 8.478 8.150 0.080 0.000 0.444 24 K N -1.365 119.067 120.400 0.052 0.000 1.991 24 K HA -0.390 nan 4.320 nan 0.000 0.212 24 K C 1.691 178.325 176.600 0.056 0.000 1.049 24 K CA 3.568 59.885 56.287 0.050 0.000 0.932 24 K CB -0.158 32.362 32.500 0.034 0.000 0.717 24 K HN -0.419 7.862 8.250 0.052 0.000 0.441 25 E N -0.512 119.715 120.200 0.045 0.000 2.085 25 E HA -0.324 nan 4.350 nan 0.000 0.194 25 E C 2.417 179.047 176.600 0.051 0.000 0.994 25 E CA 3.011 59.438 56.400 0.045 0.000 0.801 25 E CB -0.075 29.644 29.700 0.032 0.000 0.743 25 E HN -0.567 7.817 8.360 0.039 0.000 0.453 26 L N -0.957 120.290 121.223 0.041 0.000 1.994 26 L HA -0.426 nan 4.340 nan 0.000 0.208 26 L C 2.102 179.002 176.870 0.050 0.000 1.071 26 L CA 3.362 58.221 54.840 0.031 0.000 0.745 26 L CB -0.098 41.961 42.059 0.000 0.000 0.892 26 L HN 0.320 8.464 8.230 0.035 0.107 0.431 27 V N -0.853 119.097 119.914 0.061 0.000 2.255 27 V HA -0.586 nan 4.120 nan 0.000 0.247 27 V C 2.058 178.302 176.094 0.249 0.000 1.051 27 V CA 4.414 66.784 62.300 0.117 0.000 1.018 27 V CB -0.979 30.944 31.823 0.166 0.000 0.641 27 V HN -0.132 8.089 8.190 0.053 0.000 0.445 28 E N -0.791 119.532 120.200 0.205 0.000 2.070 28 E HA -0.366 nan 4.350 nan 0.000 0.197 28 E C 2.097 178.801 176.600 0.175 0.000 1.004 28 E CA 2.669 59.192 56.400 0.205 0.000 0.805 28 E CB -0.493 29.276 29.700 0.115 0.000 0.744 28 E HN -0.587 7.861 8.360 0.147 0.000 0.451 29 L N -1.436 119.855 121.223 0.114 0.000 2.046 29 L HA -0.383 nan 4.340 nan 0.000 0.208 29 L C 2.015 178.920 176.870 0.058 0.000 1.077 29 L CA 3.009 57.892 54.840 0.072 0.000 0.747 29 L CB -0.351 41.738 42.059 0.051 0.000 0.896 29 L HN -0.064 8.226 8.230 0.099 0.000 0.432 30 F N 1.199 121.068 119.950 -0.135 0.000 2.065 30 F HA -0.532 nan 4.527 nan 0.000 0.298 30 F C 1.368 176.982 175.800 -0.309 0.000 1.112 30 F CA 4.084 61.916 58.000 -0.281 0.000 1.212 30 F CB -0.013 38.711 39.000 -0.460 0.000 0.975 30 F HN 0.131 8.533 8.300 0.171 0.000 0.476 31 F N -3.013 116.860 119.950 -0.128 0.000 2.146 31 F HA -0.412 nan 4.527 nan 0.000 0.298 31 F C 2.005 177.664 175.800 -0.236 0.000 1.096 31 F CA 3.517 61.346 58.000 -0.285 0.000 1.275 31 F CB -0.707 38.238 39.000 -0.092 0.000 1.008 31 F HN -0.545 7.753 8.300 -0.003 0.000 0.480 32 E N -0.403 119.822 120.200 0.042 0.000 2.077 32 E HA -0.395 nan 4.350 nan 0.000 0.193 32 E C 2.071 178.629 176.600 -0.069 0.000 0.989 32 E CA 3.018 59.414 56.400 -0.007 0.000 0.800 32 E CB -0.609 29.101 29.700 0.017 0.000 0.746 32 E HN -0.154 8.271 8.360 0.110 0.000 0.452 33 E N -0.153 119.986 120.200 -0.101 0.000 2.058 33 E HA -0.278 nan 4.350 nan 0.000 0.194 33 E C 2.533 179.035 176.600 -0.163 0.000 0.997 33 E CA 2.783 59.114 56.400 -0.114 0.000 0.801 33 E CB -0.528 29.107 29.700 -0.109 0.000 0.746 33 E HN 0.064 8.262 8.360 -0.090 0.108 0.450 34 I N -0.615 119.787 120.570 -0.278 0.000 2.208 34 I HA -0.566 nan 4.170 nan 0.000 0.245 34 I C 2.106 178.090 176.117 -0.221 0.000 1.097 34 I CA 4.110 65.214 61.300 -0.325 0.000 1.363 34 I CB -0.340 37.321 38.000 -0.564 0.000 1.051 34 I HN -0.503 7.489 8.210 -0.363 0.000 0.413 35 R N -1.074 119.324 120.500 -0.169 0.000 2.081 35 R HA -0.403 nan 4.340 nan 0.000 0.235 35 R C 2.334 178.592 176.300 -0.071 0.000 1.131 35 R CA 4.102 60.139 56.100 -0.105 0.000 0.960 35 R CB -0.364 29.894 30.300 -0.069 0.000 0.856 35 R HN -0.135 8.032 8.270 -0.171 0.000 0.436 36 R N -0.908 119.553 120.500 -0.065 0.000 2.094 36 R HA -0.392 nan 4.340 nan 0.000 0.239 36 R C 2.415 178.693 176.300 -0.037 0.000 1.137 36 R CA 3.223 59.297 56.100 -0.042 0.000 0.943 36 R CB -0.347 29.930 30.300 -0.038 0.000 0.850 36 R HN 0.314 8.539 8.270 -0.074 0.000 0.433 37 A N -0.750 122.041 122.820 -0.048 0.000 1.883 37 A HA -0.245 nan 4.320 nan 0.000 0.217 37 A C 2.227 179.801 177.584 -0.016 0.000 1.186 37 A CA 3.008 55.028 52.037 -0.030 0.000 0.624 37 A CB -0.787 18.192 19.000 -0.035 0.000 0.822 37 A HN -0.234 7.874 8.150 -0.069 0.000 0.444 38 L N -2.393 118.814 121.223 -0.027 0.000 2.017 38 L HA -0.443 nan 4.340 nan 0.000 0.208 38 L C 2.712 179.583 176.870 0.002 0.000 1.073 38 L CA 2.997 57.834 54.840 -0.003 0.000 0.745 38 L CB -0.177 41.874 42.059 -0.014 0.000 0.894 38 L HN -0.136 8.059 8.230 -0.058 0.000 0.432 39 E N -0.557 119.637 120.200 -0.009 0.000 2.338 39 E HA -0.316 nan 4.350 nan 0.000 0.197 39 E C 1.206 177.806 176.600 -0.000 0.000 1.007 39 E CA 2.557 58.954 56.400 -0.004 0.000 0.849 39 E CB -0.543 29.151 29.700 -0.010 0.000 0.774 39 E HN 0.375 8.722 8.360 -0.022 0.000 0.506 40 N N -1.406 117.293 118.700 -0.001 0.000 2.276 40 N HA -0.006 nan 4.740 nan 0.000 0.212 40 N C 0.251 175.766 175.510 0.008 0.000 1.127 40 N CA -0.966 52.085 53.050 0.002 0.000 0.834 40 N CB 0.093 38.579 38.487 -0.002 0.000 1.014 40 N HN -0.650 7.581 8.380 -0.006 0.145 0.491 41 G N -0.635 108.173 108.800 0.012 0.000 2.168 41 G HA2 -0.395 nan 3.960 nan 0.000 0.263 41 G HA3 -0.395 nan 3.960 nan 0.000 0.263 41 G C -0.809 174.105 174.900 0.023 0.000 0.977 41 G CA 0.724 45.835 45.100 0.018 0.000 0.659 41 G HN -0.169 7.953 8.290 0.012 0.176 0.533 42 E N 0.239 120.452 120.200 0.022 0.000 2.216 42 E HA 0.084 nan 4.350 nan 0.000 0.279 42 E C -1.281 175.346 176.600 0.046 0.000 0.997 42 E CA -1.141 55.276 56.400 0.028 0.000 0.817 42 E CB 1.521 31.232 29.700 0.019 0.000 1.096 42 E HN -0.310 8.013 8.360 0.017 0.047 0.393 43 Q N 2.535 122.368 119.800 0.057 0.000 2.327 43 Q HA 0.012 nan 4.340 nan 0.000 0.254 43 Q C -0.701 175.361 176.000 0.104 0.000 0.952 43 Q CA -0.030 55.825 55.803 0.087 0.000 0.884 43 Q CB 1.070 29.850 28.738 0.071 0.000 1.224 43 Q HN 0.131 8.428 8.270 0.046 0.000 0.422 44 V N 7.180 127.198 119.914 0.174 0.000 2.357 44 V HA 0.246 nan 4.120 nan 0.000 0.284 44 V C -1.547 174.707 176.094 0.265 0.000 1.018 44 V CA -1.003 61.416 62.300 0.198 0.000 0.841 44 V CB 0.764 32.703 31.823 0.192 0.000 0.991 44 V HN 0.594 8.921 8.190 0.228 0.000 0.437 45 K N 7.270 127.779 120.400 0.182 0.000 2.389 45 K HA 0.491 nan 4.320 nan 0.000 0.261 45 K C -0.693 176.018 176.600 0.185 0.000 1.014 45 K CA -0.995 55.390 56.287 0.164 0.000 0.920 45 K CB 0.275 32.832 32.500 0.095 0.000 1.149 45 K HN 0.404 8.739 8.250 0.141 0.000 0.444 46 L N 7.567 128.950 121.223 0.265 0.000 2.287 46 L HA 0.254 nan 4.340 nan 0.000 0.280 46 L C -0.636 176.383 176.870 0.247 0.000 1.055 46 L CA -1.272 53.735 54.840 0.279 0.000 0.863 46 L CB -0.213 42.090 42.059 0.407 0.000 1.245 46 L HN 0.327 8.745 8.230 0.314 0.000 0.432 47 S N 5.197 120.995 115.700 0.165 0.000 2.563 47 S HA -0.264 nan 4.470 nan 0.000 0.294 47 S C 1.235 175.931 174.600 0.160 0.000 1.279 47 S CA 1.924 60.201 58.200 0.129 0.000 1.069 47 S CB 0.434 63.688 63.200 0.089 0.000 0.828 47 S HN 0.419 8.814 8.310 0.143 0.000 0.497 48 G N 6.309 115.193 108.800 0.140 0.000 2.176 48 G HA2 -0.333 nan 3.960 nan 0.000 0.253 48 G HA3 -0.333 nan 3.960 nan 0.000 0.253 48 G C -1.870 173.179 174.900 0.249 0.000 0.979 48 G CA 0.210 45.402 45.100 0.153 0.000 0.641 48 G HN 0.440 8.792 8.290 0.103 0.000 0.530 49 F N 1.066 121.086 119.950 0.116 0.000 2.009 49 F HA 0.455 nan 4.527 nan 0.000 0.228 49 F C -1.961 173.953 175.800 0.190 0.000 1.168 49 F CA 0.728 58.842 58.000 0.190 0.000 1.286 49 F CB 3.045 42.195 39.000 0.250 0.000 1.725 49 F HN -0.105 8.325 8.300 0.329 0.068 0.418 50 G N -5.185 103.771 108.800 0.260 0.000 2.342 50 G HA2 0.051 nan 3.960 nan 0.000 0.297 50 G HA3 0.051 nan 3.960 nan 0.000 0.297 50 G C -3.102 171.786 174.900 -0.020 0.000 1.313 50 G CA 0.418 45.425 45.100 -0.156 0.000 0.830 50 G HN -0.699 7.923 8.290 0.554 0.000 0.506 51 N N -1.068 117.439 118.700 -0.322 0.000 2.362 51 N HA 0.861 nan 4.740 nan 0.000 0.298 51 N C -1.529 173.880 175.510 -0.168 0.000 1.048 51 N CA -1.671 51.319 53.050 -0.099 0.000 0.858 51 N CB 3.140 41.576 38.487 -0.084 0.000 1.218 51 N HN 0.197 8.198 8.380 -0.631 0.000 0.488 52 F N 2.470 122.543 119.950 0.205 0.000 2.332 52 F HA 0.255 nan 4.527 nan 0.000 0.368 52 F C -1.331 174.531 175.800 0.104 0.000 1.110 52 F CA -0.556 57.570 58.000 0.210 0.000 1.087 52 F CB 0.959 40.076 39.000 0.195 0.000 1.235 52 F HN 0.947 9.504 8.300 0.430 0.000 0.470 53 D N 3.767 124.275 120.400 0.181 0.000 2.269 53 D HA 0.419 nan 4.640 nan 0.000 0.244 53 D C -1.667 174.697 176.300 0.107 0.000 0.992 53 D CA -0.774 53.292 54.000 0.110 0.000 0.894 53 D CB 3.236 44.062 40.800 0.042 0.000 1.248 53 D HN 0.589 9.054 8.370 0.159 0.000 0.468 54 L N -0.542 120.728 121.223 0.079 0.000 2.295 54 L HA 0.554 nan 4.340 nan 0.000 0.285 54 L C -0.540 176.356 176.870 0.043 0.000 1.035 54 L CA -0.526 54.352 54.840 0.063 0.000 0.806 54 L CB 1.372 43.463 42.059 0.054 0.000 1.214 54 L HN 0.239 8.511 8.230 0.069 0.000 0.426 55 R N 2.806 123.329 120.500 0.038 0.000 2.621 55 R HA 0.336 nan 4.340 nan 0.000 0.292 55 R C -1.797 174.517 176.300 0.024 0.000 0.969 55 R CA -1.675 54.440 56.100 0.026 0.000 0.887 55 R CB 3.002 33.316 30.300 0.023 0.000 1.180 55 R HN 0.617 8.914 8.270 0.045 0.000 0.450 56 D N 3.440 123.850 120.400 0.018 0.000 2.274 56 D HA 0.371 nan 4.640 nan 0.000 0.239 56 D C -0.646 175.662 176.300 0.013 0.000 1.104 56 D CA -0.140 53.870 54.000 0.015 0.000 0.840 56 D CB 1.191 41.999 40.800 0.013 0.000 1.100 56 D HN 0.125 8.504 8.370 0.016 0.000 0.477 57 K N 3.691 124.099 120.400 0.013 0.000 2.206 57 K HA 0.365 nan 4.320 nan 0.000 0.264 57 K C -0.568 176.037 176.600 0.009 0.000 0.967 57 K CA -2.309 53.985 56.287 0.011 0.000 0.844 57 K CB 1.420 33.928 32.500 0.012 0.000 1.099 57 K HN 0.687 8.946 8.250 0.014 0.000 0.441 58 N N 4.505 123.209 118.700 0.007 0.000 2.424 58 N HA -0.129 nan 4.740 nan 0.000 0.257 58 N C -1.024 174.489 175.510 0.006 0.000 1.250 58 N CA -0.087 52.967 53.050 0.006 0.000 0.946 58 N CB 0.820 39.310 38.487 0.005 0.000 1.175 58 N HN 0.300 8.684 8.380 0.007 0.000 0.477 59 Q N -0.106 119.697 119.800 0.005 0.000 2.349 59 Q HA -0.108 nan 4.340 nan 0.000 0.287 59 Q C -0.852 175.151 176.000 0.004 0.000 1.044 59 Q CA 0.775 56.581 55.803 0.005 0.000 0.918 59 Q CB 0.537 29.277 28.738 0.004 0.000 1.242 59 Q HN 0.181 8.454 8.270 0.005 0.000 0.405 60 R N 2.430 122.933 120.500 0.004 0.000 2.739 60 R HA 0.623 nan 4.340 nan 0.000 0.271 60 R C -2.516 173.786 176.300 0.003 0.000 1.010 60 R CA -3.337 52.765 56.100 0.004 0.000 0.897 60 R CB 1.019 31.321 30.300 0.004 0.000 1.236 60 R HN 0.424 8.697 8.270 0.005 0.000 0.466 61 P HA 0.118 nan 4.420 nan 0.000 0.267 61 P C -0.741 176.561 177.300 0.003 0.000 1.205 61 P CA -0.116 62.986 63.100 0.003 0.000 0.765 61 P CB -0.095 31.606 31.700 0.002 0.000 0.828 62 G N 1.449 110.251 108.800 0.003 0.000 3.022 62 G HA2 0.392 nan 3.960 nan 0.000 0.284 62 G HA3 0.392 nan 3.960 nan 0.000 0.284 62 G C -2.602 172.299 174.900 0.003 0.000 1.375 62 G CA -0.461 44.641 45.100 0.003 0.000 0.902 62 G HN -0.168 8.124 8.290 0.003 0.000 0.538 63 R N -3.482 117.020 120.500 0.003 0.000 2.690 63 R HA 0.278 nan 4.340 nan 0.000 0.269 63 R C -2.103 174.199 176.300 0.002 0.000 1.037 63 R CA -1.441 54.661 56.100 0.002 0.000 0.877 63 R CB 2.818 33.119 30.300 0.002 0.000 1.255 63 R HN -0.184 8.088 8.270 0.003 0.000 0.467 64 N N 1.673 120.374 118.700 0.002 0.000 2.399 64 N HA 0.228 nan 4.740 nan 0.000 0.259 64 N C -0.775 174.736 175.510 0.002 0.000 1.160 64 N CA -2.184 50.867 53.050 0.002 0.000 0.946 64 N CB 0.167 38.654 38.487 0.001 0.000 1.156 64 N HN 0.258 8.639 8.380 0.002 0.000 0.489 65 P HA -0.231 nan 4.420 nan 0.000 0.214 65 P C 0.513 177.814 177.300 0.001 0.000 1.163 65 P CA 2.511 65.612 63.100 0.002 0.000 0.889 65 P CB 0.170 31.871 31.700 0.002 0.000 0.790 66 K N -3.145 117.255 120.400 0.001 0.000 2.020 66 K HA -0.181 nan 4.320 nan 0.000 0.212 66 K C 2.103 178.703 176.600 0.001 0.000 1.050 66 K CA 1.903 58.191 56.287 0.001 0.000 0.929 66 K CB -0.476 32.024 32.500 0.001 0.000 0.714 66 K HN 0.127 8.409 8.250 0.001 -0.031 0.443 67 T N -7.528 107.027 114.554 0.001 0.000 2.814 67 T HA 0.042 nan 4.350 nan 0.000 0.254 67 T C 1.874 176.575 174.700 0.001 0.000 1.037 67 T CA 0.697 62.797 62.100 0.001 0.000 1.143 67 T CB 1.518 70.387 68.868 0.001 0.000 0.866 67 T HN -0.125 8.486 8.240 0.001 -0.371 0.431 68 G N 1.988 110.789 108.800 0.001 0.000 2.260 68 G HA2 -0.258 nan 3.960 nan 0.000 0.179 68 G HA3 -0.258 nan 3.960 nan 0.000 0.179 68 G C -0.953 173.947 174.900 0.001 0.000 1.002 68 G CA -0.437 44.663 45.100 0.001 0.000 0.677 68 G HN -0.045 8.246 8.290 0.001 0.000 0.486 69 E N 2.594 122.795 120.200 0.001 0.000 2.491 69 E HA -0.282 nan 4.350 nan 0.000 0.250 69 E C -0.742 175.859 176.600 0.001 0.000 1.061 69 E CA 0.557 56.958 56.400 0.001 0.000 0.942 69 E CB 0.171 29.872 29.700 0.001 0.000 0.957 69 E HN -0.476 7.830 8.360 0.001 0.055 0.480 70 D N 4.823 125.224 120.400 0.001 0.000 2.382 70 D HA -0.048 nan 4.640 nan 0.000 0.259 70 D C -0.779 175.522 176.300 0.002 0.000 1.224 70 D CA 1.311 55.312 54.000 0.001 0.000 0.894 70 D CB -0.005 40.796 40.800 0.001 0.000 1.127 70 D HN 0.098 8.469 8.370 0.001 0.000 0.487 71 I N 3.770 124.341 120.570 0.002 0.000 2.545 71 I HA 0.398 nan 4.170 nan 0.000 0.292 71 I C -2.207 173.911 176.117 0.003 0.000 1.040 71 I CA -3.575 57.726 61.300 0.002 0.000 1.068 71 I CB 3.761 41.762 38.000 0.002 0.000 1.251 71 I HN -0.111 7.990 8.210 0.002 0.111 0.424 72 P HA 0.298 nan 4.420 nan 0.000 0.279 72 P C -1.324 175.978 177.300 0.004 0.000 1.239 72 P CA -0.906 62.196 63.100 0.003 0.000 0.789 72 P CB 0.532 32.234 31.700 0.003 0.000 0.933 73 I N 3.658 124.231 120.570 0.004 0.000 2.322 73 I HA 0.088 nan 4.170 nan 0.000 0.292 73 I C -0.117 176.003 176.117 0.005 0.000 1.060 73 I CA -0.552 60.751 61.300 0.005 0.000 1.309 73 I CB 0.079 38.082 38.000 0.006 0.000 1.415 73 I HN 0.720 8.932 8.210 0.004 0.000 0.492 74 T N 6.292 120.849 114.554 0.005 0.000 2.903 74 T HA -0.045 nan 4.350 nan 0.000 0.314 74 T C 0.193 174.897 174.700 0.006 0.000 1.078 74 T CA -1.343 60.760 62.100 0.005 0.000 1.114 74 T CB 0.588 69.459 68.868 0.005 0.000 0.987 74 T HN 0.163 8.406 8.240 0.005 0.000 0.548 75 A N 3.429 126.252 122.820 0.006 0.000 2.483 75 A HA 0.344 nan 4.320 nan 0.000 0.238 75 A C -0.956 176.633 177.584 0.008 0.000 1.070 75 A CA 0.328 52.369 52.037 0.007 0.000 0.770 75 A CB 0.546 19.550 19.000 0.007 0.000 1.008 75 A HN 0.456 8.610 8.150 0.006 0.000 0.497 76 R N -0.234 120.272 120.500 0.010 0.000 2.709 76 R HA 0.231 nan 4.340 nan 0.000 0.270 76 R C -2.744 173.566 176.300 0.015 0.000 1.038 76 R CA -1.241 54.867 56.100 0.012 0.000 0.872 76 R CB 2.638 32.945 30.300 0.013 0.000 1.259 76 R HN 0.707 8.983 8.270 0.010 0.000 0.473 77 R N 1.913 122.424 120.500 0.017 0.000 2.229 77 R HA 0.641 nan 4.340 nan 0.000 0.332 77 R C -0.807 175.509 176.300 0.027 0.000 0.989 77 R CA -0.629 55.484 56.100 0.021 0.000 0.842 77 R CB 0.918 31.230 30.300 0.020 0.000 1.119 77 R HN 0.264 8.543 8.270 0.015 0.000 0.456 78 V N 3.220 123.154 119.914 0.033 0.000 2.815 78 V HA 0.513 nan 4.120 nan 0.000 0.314 78 V C -1.968 174.163 176.094 0.062 0.000 1.064 78 V CA -2.223 60.103 62.300 0.043 0.000 0.952 78 V CB 3.127 34.974 31.823 0.040 0.000 1.020 78 V HN 0.670 8.879 8.190 0.032 0.000 0.439 79 V N 2.532 122.495 119.914 0.082 0.000 2.407 79 V HA 0.564 nan 4.120 nan 0.000 0.278 79 V C 0.040 176.224 176.094 0.149 0.000 1.037 79 V CA -0.326 62.051 62.300 0.128 0.000 0.900 79 V CB 0.309 32.221 31.823 0.149 0.000 0.983 79 V HN 0.262 8.496 8.190 0.074 0.000 0.459 80 T N 4.549 119.196 114.554 0.156 0.000 2.924 80 T HA 0.454 nan 4.350 nan 0.000 0.291 80 T C -2.493 172.307 174.700 0.167 0.000 1.045 80 T CA -2.122 60.059 62.100 0.135 0.000 1.015 80 T CB 2.985 71.889 68.868 0.061 0.000 1.103 80 T HN 0.914 9.244 8.240 0.150 0.000 0.496 81 F N 1.373 121.275 119.950 -0.080 0.000 2.482 81 F HA 0.830 nan 4.527 nan 0.000 0.331 81 F C -1.607 174.061 175.800 -0.220 0.000 1.115 81 F CA -2.006 55.827 58.000 -0.278 0.000 0.955 81 F CB 1.950 40.749 39.000 -0.336 0.000 1.136 81 F HN 0.014 8.418 8.300 0.174 0.000 0.452 82 R N 6.121 126.073 120.500 -0.913 0.000 2.310 82 R HA 0.478 nan 4.340 nan 0.000 0.316 82 R C -2.368 173.248 176.300 -1.139 0.000 1.004 82 R CA -3.829 51.828 56.100 -0.737 0.000 0.900 82 R CB 0.347 30.410 30.300 -0.397 0.000 1.152 82 R HN 0.898 8.625 8.270 -0.904 0.000 0.513 83 P HA 0.123 nan 4.420 nan 0.000 0.268 83 P C -0.600 176.423 177.300 -0.461 0.000 1.204 83 P CA -0.255 62.316 63.100 -0.883 0.000 0.768 83 P CB 0.530 31.974 31.700 -0.426 0.000 0.842 84 G N 0.964 109.563 108.800 -0.335 0.000 2.616 84 G HA2 -0.041 nan 3.960 nan 0.000 0.268 84 G HA3 -0.041 nan 3.960 nan 0.000 0.268 84 G C 0.940 175.764 174.900 -0.126 0.000 1.213 84 G CA -1.078 43.910 45.100 -0.185 0.000 0.926 84 G HN 0.050 8.134 8.290 -0.343 0.000 0.523 85 Q N 0.438 120.188 119.800 -0.083 0.000 2.124 85 Q HA -0.323 nan 4.340 nan 0.000 0.202 85 Q C 2.826 178.803 176.000 -0.038 0.000 0.977 85 Q CA 3.302 59.071 55.803 -0.058 0.000 0.850 85 Q CB -0.189 28.523 28.738 -0.042 0.000 0.901 85 Q HN 0.395 8.618 8.270 -0.078 0.000 0.429 86 K N -0.570 119.815 120.400 -0.024 0.000 2.002 86 K HA -0.254 nan 4.320 nan 0.000 0.209 86 K C 2.073 178.672 176.600 -0.002 0.000 1.048 86 K CA 3.023 59.309 56.287 -0.001 0.000 0.930 86 K CB -0.731 31.783 32.500 0.023 0.000 0.714 86 K HN -0.050 8.185 8.250 -0.024 0.000 0.438 87 L N -1.083 120.129 121.223 -0.019 0.000 1.994 87 L HA -0.345 nan 4.340 nan 0.000 0.208 87 L C 1.678 178.525 176.870 -0.039 0.000 1.071 87 L CA 2.910 57.731 54.840 -0.031 0.000 0.745 87 L CB -0.384 41.603 42.059 -0.119 0.000 0.892 87 L HN -0.253 7.959 8.230 -0.030 0.000 0.431 88 K N -1.297 119.066 120.400 -0.062 0.000 2.089 88 K HA -0.530 nan 4.320 nan 0.000 0.210 88 K C 2.495 179.078 176.600 -0.028 0.000 1.048 88 K CA 3.935 60.191 56.287 -0.052 0.000 0.926 88 K CB -0.371 32.089 32.500 -0.066 0.000 0.714 88 K HN 0.231 8.430 8.250 -0.085 0.000 0.448 89 S N -0.393 115.295 115.700 -0.021 0.000 2.368 89 S HA -0.288 nan 4.470 nan 0.000 0.225 89 S C 1.975 176.573 174.600 -0.003 0.000 1.030 89 S CA 3.723 61.916 58.200 -0.011 0.000 0.999 89 S CB -0.331 62.864 63.200 -0.007 0.000 0.844 89 S HN -0.199 8.096 8.310 -0.025 0.000 0.459 90 R N 0.306 120.808 120.500 0.003 0.000 2.127 90 R HA -0.247 nan 4.340 nan 0.000 0.238 90 R C 2.162 178.468 176.300 0.011 0.000 1.134 90 R CA 2.780 58.888 56.100 0.012 0.000 0.975 90 R CB -0.086 30.229 30.300 0.026 0.000 0.865 90 R HN -0.620 7.652 8.270 0.003 0.000 0.447 91 V N -2.321 117.595 119.914 0.005 0.000 2.992 91 V HA 0.012 nan 4.120 nan 0.000 0.250 91 V C 1.583 177.677 176.094 0.000 0.000 1.090 91 V CA 2.363 64.666 62.300 0.005 0.000 1.101 91 V CB -0.211 31.614 31.823 0.002 0.000 0.743 91 V HN -0.193 7.984 8.190 -0.001 0.012 0.468 92 E N 2.214 122.412 120.200 -0.005 0.000 2.169 92 E HA -0.472 nan 4.350 nan 0.000 0.202 92 E C 1.266 177.865 176.600 -0.003 0.000 1.016 92 E CA 3.293 59.689 56.400 -0.006 0.000 0.817 92 E CB -0.794 28.900 29.700 -0.010 0.000 0.736 92 E HN 0.522 8.877 8.360 -0.008 0.000 0.462 93 N N -1.520 117.180 118.700 0.000 0.000 2.279 93 N HA 0.059 nan 4.740 nan 0.000 0.226 93 N C -0.676 174.836 175.510 0.004 0.000 1.126 93 N CA -0.478 52.573 53.050 0.001 0.000 0.846 93 N CB 0.442 38.930 38.487 0.002 0.000 1.050 93 N HN -0.092 8.266 8.380 0.001 0.023 0.502 94 A N 0.715 123.537 122.820 0.005 0.000 2.366 94 A HA 0.054 nan 4.320 nan 0.000 0.250 94 A C -0.775 176.812 177.584 0.006 0.000 1.099 94 A CA 0.783 52.824 52.037 0.007 0.000 0.794 94 A CB 0.537 19.543 19.000 0.009 0.000 1.056 94 A HN 0.034 8.020 8.150 0.004 0.167 0.499 95 S N -0.450 115.254 115.700 0.006 0.000 2.776 95 S HA 0.363 nan 4.470 nan 0.000 0.284 95 S C -2.599 172.005 174.600 0.006 0.000 1.160 95 S CA -1.401 56.803 58.200 0.006 0.000 1.051 95 S CB 0.269 63.472 63.200 0.005 0.000 1.037 95 S HN 0.029 8.344 8.310 0.007 0.000 0.485 96 P HA 0.075 nan 4.420 nan 0.000 0.257 96 P C -0.460 176.843 177.300 0.006 0.000 1.162 96 P CA 0.495 63.599 63.100 0.007 0.000 0.762 96 P CB 0.161 31.864 31.700 0.006 0.000 0.753 97 K N 0.000 120.404 120.400 0.007 0.000 2.780 97 K HA 0.000 nan 4.320 nan 0.000 0.191 97 K CA 0.000 56.291 56.287 0.006 0.000 0.838 97 K CB 0.000 32.504 32.500 0.006 0.000 1.064 97 K HN 0.000 8.255 8.250 0.008 0.000 0.543