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 1owg_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 0.000 177.581 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 L N 1.667 122.885 121.223 -0.008 0.000 2.453 3 L HA 0.594 4.935 4.340 0.002 0.000 0.272 3 L C 0.671 177.535 176.870 -0.009 0.000 1.182 3 L CA 1.650 56.479 54.840 -0.018 0.000 0.858 3 L CB 0.506 42.553 42.059 -0.020 0.000 1.120 3 L HN 1.186 nan 8.230 nan 0.000 0.474 4 T N 0.691 115.240 114.554 -0.008 0.000 2.901 4 T HA 0.429 4.780 4.350 0.002 0.000 0.293 4 T C 0.814 175.530 174.700 0.026 0.000 1.084 4 T CA -0.848 61.250 62.100 -0.003 0.000 1.008 4 T CB 1.283 70.145 68.868 -0.009 0.000 1.170 4 T HN 0.609 nan 8.240 nan 0.000 0.509 5 K N 0.363 120.785 120.400 0.037 0.000 2.103 5 K HA -0.105 4.216 4.320 0.002 0.000 0.207 5 K C 2.519 179.155 176.600 0.060 0.000 1.048 5 K CA 1.438 57.779 56.287 0.091 0.000 0.930 5 K CB -0.638 31.916 32.500 0.089 0.000 0.716 5 K HN 0.698 nan 8.250 nan 0.000 0.444 6 A N 1.824 124.663 122.820 0.031 0.000 1.908 6 A HA -0.238 4.083 4.320 0.002 0.000 0.218 6 A C 1.928 179.534 177.584 0.037 0.000 1.181 6 A CA 1.692 53.743 52.037 0.023 0.000 0.627 6 A CB -0.403 18.602 19.000 0.008 0.000 0.818 6 A HN 0.338 nan 8.150 nan 0.000 0.445 7 E N -0.868 119.352 120.200 0.033 0.000 2.107 7 E HA -0.113 4.238 4.350 0.002 0.000 0.191 7 E C 2.101 178.720 176.600 0.032 0.000 0.982 7 E CA 1.180 57.605 56.400 0.043 0.000 0.809 7 E CB -0.227 29.470 29.700 -0.005 0.000 0.756 7 E HN 0.662 nan 8.360 nan 0.000 0.459 8 M N 0.358 119.959 119.600 0.002 0.000 2.099 8 M HA -0.142 4.339 4.480 0.002 0.000 0.262 8 M C 2.454 178.796 176.300 0.069 0.000 1.067 8 M CA 1.105 56.397 55.300 -0.013 0.000 1.124 8 M CB -0.095 32.511 32.600 0.009 0.000 1.353 8 M HN -0.015 nan 8.290 nan 0.000 0.410 9 S N 0.248 115.993 115.700 0.075 0.000 2.365 9 S HA -0.208 4.263 4.470 0.002 0.000 0.225 9 S C 1.743 176.427 174.600 0.140 0.000 1.039 9 S CA 1.757 60.009 58.200 0.086 0.000 1.033 9 S CB -0.386 62.845 63.200 0.053 0.000 0.887 9 S HN 0.391 nan 8.310 nan 0.000 0.447 10 E N 0.618 120.907 120.200 0.149 0.000 2.058 10 E HA -0.161 4.190 4.350 0.002 0.000 0.194 10 E C 1.697 178.476 176.600 0.299 0.000 0.997 10 E CA 1.466 57.986 56.400 0.200 0.000 0.801 10 E CB -0.464 29.345 29.700 0.180 0.000 0.746 10 E HN 0.580 nan 8.360 nan 0.000 0.450 11 Y N 0.325 120.667 120.300 0.071 0.000 2.181 11 Y HA -0.111 4.440 4.550 0.003 0.000 0.288 11 Y C 2.195 178.123 175.900 0.047 0.000 1.146 11 Y CA 1.251 59.381 58.100 0.050 0.000 1.164 11 Y CB -0.391 38.078 38.460 0.014 0.000 0.982 11 Y HN 0.074 nan 8.280 nan 0.000 0.515 12 L N -2.048 119.299 121.223 0.206 0.000 2.131 12 L HA -0.235 4.106 4.340 0.002 0.000 0.210 12 L C 2.243 179.184 176.870 0.118 0.000 1.092 12 L CA 1.294 56.202 54.840 0.113 0.000 0.759 12 L CB -0.681 41.427 42.059 0.082 0.000 0.903 12 L HN 0.172 nan 8.230 nan 0.000 0.435 13 F N 1.078 121.039 119.950 0.018 0.000 2.128 13 F HA -0.184 4.344 4.527 0.001 0.000 0.295 13 F C 2.208 177.995 175.800 -0.021 0.000 1.100 13 F CA 1.608 59.609 58.000 0.001 0.000 1.260 13 F CB -0.105 38.900 39.000 0.009 0.000 1.009 13 F HN 0.072 nan 8.300 nan 0.000 0.476 14 D N 0.283 120.715 120.400 0.054 0.000 2.087 14 D HA -0.148 4.492 4.640 0.002 0.000 0.201 14 D C 2.126 178.340 176.300 -0.142 0.000 0.980 14 D CA 1.242 55.188 54.000 -0.091 0.000 0.849 14 D CB -0.610 40.147 40.800 -0.072 0.000 1.001 14 D HN 0.043 nan 8.370 nan 0.000 0.452 15 K N 0.418 120.749 120.400 -0.115 0.000 2.152 15 K HA -0.007 4.314 4.320 0.002 0.000 0.206 15 K C 1.668 178.221 176.600 -0.079 0.000 1.048 15 K CA 0.854 57.084 56.287 -0.097 0.000 0.933 15 K CB -0.154 32.306 32.500 -0.066 0.000 0.721 15 K HN 0.148 nan 8.250 nan 0.000 0.447 16 L N -1.503 119.675 121.223 -0.075 0.000 2.906 16 L HA 0.307 4.648 4.340 0.002 0.000 0.255 16 L C 0.682 177.484 176.870 -0.113 0.000 1.166 16 L CA 0.057 54.852 54.840 -0.074 0.000 0.977 16 L CB 0.306 42.340 42.059 -0.042 0.000 1.313 16 L HN 0.302 nan 8.230 nan 0.000 0.549 17 G N 1.895 110.577 108.800 -0.196 0.000 2.390 17 G HA2 -0.279 3.682 3.960 0.002 0.000 0.299 17 G HA3 -0.279 3.682 3.960 0.002 0.000 0.299 17 G C 0.183 174.953 174.900 -0.217 0.000 1.002 17 G CA 0.363 45.288 45.100 -0.292 0.000 0.979 17 G HN 0.281 nan 8.290 nan 0.000 0.513 18 L N 0.073 121.214 121.223 -0.138 0.000 2.454 18 L HA 0.564 4.905 4.340 0.002 0.000 0.256 18 L C 1.477 178.391 176.870 0.073 0.000 1.136 18 L CA -0.319 54.511 54.840 -0.017 0.000 0.804 18 L CB 1.113 43.195 42.059 0.038 0.000 1.181 18 L HN 0.430 nan 8.230 nan 0.000 0.469 19 S N -0.050 115.724 115.700 0.122 0.000 2.585 19 S HA 0.140 4.611 4.470 0.002 0.000 0.273 19 S C 0.784 175.559 174.600 0.293 0.000 1.339 19 S CA -0.654 57.678 58.200 0.219 0.000 1.028 19 S CB 1.101 64.373 63.200 0.120 0.000 0.906 19 S HN 0.542 nan 8.310 nan 0.000 0.528 20 K N 1.202 121.776 120.400 0.290 0.000 2.152 20 K HA -0.162 4.159 4.320 0.002 0.000 0.206 20 K C 2.278 178.906 176.600 0.047 0.000 1.048 20 K CA 1.291 57.611 56.287 0.054 0.000 0.933 20 K CB -0.317 32.070 32.500 -0.189 0.000 0.721 20 K HN 0.770 nan 8.250 nan 0.000 0.447 21 R N 1.449 121.984 120.500 0.059 0.000 2.070 21 R HA -0.158 4.183 4.340 0.002 0.000 0.232 21 R C 1.426 177.754 176.300 0.047 0.000 1.138 21 R CA 1.997 58.121 56.100 0.040 0.000 0.936 21 R CB -0.146 30.176 30.300 0.038 0.000 0.839 21 R HN 0.043 nan 8.270 nan 0.000 0.429 22 D N 0.356 120.792 120.400 0.060 0.000 2.144 22 D HA -0.101 4.540 4.640 0.002 0.000 0.199 22 D C 1.683 178.016 176.300 0.055 0.000 0.984 22 D CA 1.463 55.494 54.000 0.051 0.000 0.834 22 D CB -0.177 40.651 40.800 0.047 0.000 0.955 22 D HN 0.450 nan 8.370 nan 0.000 0.465 23 A N 0.484 123.353 122.820 0.082 0.000 2.067 23 A HA -0.150 4.171 4.320 0.002 0.000 0.219 23 A C 2.057 179.677 177.584 0.061 0.000 1.158 23 A CA 1.305 53.392 52.037 0.084 0.000 0.661 23 A CB -0.237 18.853 19.000 0.150 0.000 0.801 23 A HN 0.150 nan 8.150 nan 0.000 0.452 24 K N -0.321 120.110 120.400 0.051 0.000 2.099 24 K HA -0.035 4.286 4.320 0.002 0.000 0.203 24 K C 2.020 178.651 176.600 0.051 0.000 1.047 24 K CA 1.062 57.375 56.287 0.043 0.000 0.963 24 K CB -0.163 32.352 32.500 0.025 0.000 0.759 24 K HN 0.491 nan 8.250 nan 0.000 0.451 25 E N 0.776 121.003 120.200 0.044 0.000 2.106 25 E HA -0.172 4.179 4.350 0.002 0.000 0.192 25 E C 2.065 178.697 176.600 0.052 0.000 0.984 25 E CA 0.767 57.194 56.400 0.045 0.000 0.806 25 E CB 0.020 29.741 29.700 0.035 0.000 0.750 25 E HN 0.306 nan 8.360 nan 0.000 0.458 26 L N 0.365 121.614 121.223 0.043 0.000 2.012 26 L HA -0.223 4.118 4.340 0.002 0.000 0.210 26 L C 2.580 179.480 176.870 0.051 0.000 1.073 26 L CA 1.088 55.948 54.840 0.033 0.000 0.748 26 L CB -0.378 41.684 42.059 0.004 0.000 0.891 26 L HN 0.128 nan 8.230 nan 0.000 0.431 27 V N -0.171 119.776 119.914 0.054 0.000 2.287 27 V HA -0.313 3.808 4.120 0.002 0.000 0.248 27 V C 2.503 178.733 176.094 0.226 0.000 1.053 27 V CA 2.109 64.469 62.300 0.100 0.000 1.027 27 V CB -0.525 31.375 31.823 0.127 0.000 0.646 27 V HN 0.487 nan 8.190 nan 0.000 0.447 28 E N 0.558 120.868 120.200 0.184 0.000 2.058 28 E HA -0.220 4.131 4.350 0.002 0.000 0.194 28 E C 2.013 178.709 176.600 0.159 0.000 0.997 28 E CA 1.728 58.240 56.400 0.186 0.000 0.801 28 E CB -0.513 29.250 29.700 0.104 0.000 0.746 28 E HN 0.561 nan 8.360 nan 0.000 0.450 29 L N -0.243 121.046 121.223 0.110 0.000 2.083 29 L HA -0.117 4.224 4.340 0.002 0.000 0.209 29 L C 2.380 179.294 176.870 0.073 0.000 1.083 29 L CA 1.200 56.086 54.840 0.075 0.000 0.752 29 L CB -0.599 41.495 42.059 0.058 0.000 0.899 29 L HN 0.201 nan 8.230 nan 0.000 0.433 30 F N 0.809 120.699 119.950 -0.100 0.000 2.065 30 F HA -0.299 4.229 4.527 0.001 0.000 0.298 30 F C 2.134 177.791 175.800 -0.238 0.000 1.112 30 F CA 1.675 59.537 58.000 -0.230 0.000 1.212 30 F CB -0.535 38.219 39.000 -0.410 0.000 0.975 30 F HN -0.114 nan 8.300 nan 0.000 0.476 31 F N 0.672 120.502 119.950 -0.199 0.000 2.206 31 F HA -0.058 4.469 4.527 0.002 0.000 0.298 31 F C 2.497 178.142 175.800 -0.258 0.000 1.090 31 F CA 1.453 59.243 58.000 -0.350 0.000 1.323 31 F CB -1.109 37.796 39.000 -0.158 0.000 1.028 31 F HN 0.041 nan 8.300 nan 0.000 0.492 32 E N 0.868 121.094 120.200 0.043 0.000 2.085 32 E HA -0.246 4.105 4.350 0.002 0.000 0.194 32 E C 2.010 178.575 176.600 -0.058 0.000 0.994 32 E CA 1.499 57.896 56.400 -0.005 0.000 0.801 32 E CB -0.272 29.439 29.700 0.018 0.000 0.743 32 E HN 0.242 nan 8.360 nan 0.000 0.453 33 E N -0.044 120.106 120.200 -0.083 0.000 2.153 33 E HA -0.080 4.271 4.350 0.002 0.000 0.194 33 E C 1.997 178.515 176.600 -0.136 0.000 0.988 33 E CA 1.108 57.454 56.400 -0.090 0.000 0.811 33 E CB -0.274 29.382 29.700 -0.074 0.000 0.746 33 E HN 0.452 nan 8.360 nan 0.000 0.466 34 I N -0.332 120.099 120.570 -0.233 0.000 2.233 34 I HA -0.213 3.958 4.170 0.002 0.000 0.243 34 I C 2.498 178.489 176.117 -0.209 0.000 1.093 34 I CA 0.878 62.009 61.300 -0.282 0.000 1.380 34 I CB -0.219 37.487 38.000 -0.491 0.000 1.067 34 I HN 0.044 nan 8.210 nan 0.000 0.413 35 R N 0.487 120.885 120.500 -0.169 0.000 2.091 35 R HA -0.160 4.181 4.340 0.002 0.000 0.238 35 R C 2.485 178.738 176.300 -0.079 0.000 1.136 35 R CA 1.443 57.472 56.100 -0.119 0.000 0.959 35 R CB -0.222 30.026 30.300 -0.087 0.000 0.856 35 R HN 0.319 nan 8.270 nan 0.000 0.437 36 R N -0.066 120.393 120.500 -0.068 0.000 2.080 36 R HA -0.123 4.218 4.340 0.002 0.000 0.236 36 R C 2.336 178.614 176.300 -0.037 0.000 1.137 36 R CA 1.598 57.672 56.100 -0.044 0.000 0.943 36 R CB -0.443 29.836 30.300 -0.036 0.000 0.846 36 R HN 0.213 nan 8.270 nan 0.000 0.431 37 A N 0.932 123.725 122.820 -0.043 0.000 1.978 37 A HA -0.145 4.176 4.320 0.002 0.000 0.220 37 A C 2.150 179.726 177.584 -0.014 0.000 1.170 37 A CA 1.251 53.273 52.037 -0.024 0.000 0.636 37 A CB -0.476 18.510 19.000 -0.022 0.000 0.810 37 A HN 0.204 nan 8.150 nan 0.000 0.448 38 L N -0.474 120.731 121.223 -0.031 0.000 2.072 38 L HA -0.165 4.176 4.340 0.002 0.000 0.205 38 L C 2.688 179.553 176.870 -0.007 0.000 1.079 38 L CA 1.589 56.421 54.840 -0.013 0.000 0.752 38 L CB -0.514 41.523 42.059 -0.037 0.000 0.906 38 L HN 0.723 nan 8.230 nan 0.000 0.436 39 E N -0.500 119.689 120.200 -0.018 0.000 2.338 39 E HA -0.190 4.161 4.350 0.002 0.000 0.197 39 E C 1.084 177.681 176.600 -0.005 0.000 1.007 39 E CA 0.853 57.246 56.400 -0.011 0.000 0.849 39 E CB -0.150 29.540 29.700 -0.017 0.000 0.774 39 E HN 0.445 nan 8.360 nan 0.000 0.506 40 N N 0.525 119.223 118.700 -0.004 0.000 2.322 40 N HA 0.050 4.791 4.740 0.002 0.000 0.194 40 N C 0.604 176.118 175.510 0.006 0.000 1.126 40 N CA 0.810 53.861 53.050 0.000 0.000 0.845 40 N CB 1.038 39.524 38.487 -0.001 0.000 0.976 40 N HN 0.427 nan 8.380 nan 0.000 0.475 41 G N 1.653 110.459 108.800 0.009 0.000 2.160 41 G HA2 -0.291 3.670 3.960 0.002 0.000 0.251 41 G HA3 -0.291 3.670 3.960 0.002 0.000 0.251 41 G C -0.088 174.825 174.900 0.022 0.000 1.008 41 G CA 0.403 45.513 45.100 0.016 0.000 0.724 41 G HN 0.518 nan 8.290 nan 0.000 0.514 42 E N -0.017 120.197 120.200 0.023 0.000 2.204 42 E HA 0.505 4.856 4.350 0.002 0.000 0.276 42 E C 0.450 177.079 176.600 0.048 0.000 0.974 42 E CA -0.795 55.623 56.400 0.030 0.000 0.815 42 E CB 0.628 30.342 29.700 0.022 0.000 1.119 42 E HN 0.368 nan 8.360 nan 0.000 0.393 43 Q N 2.713 122.547 119.800 0.057 0.000 2.340 43 Q HA 0.239 4.580 4.340 0.002 0.000 0.249 43 Q C -1.246 174.817 176.000 0.106 0.000 0.957 43 Q CA -0.461 55.394 55.803 0.086 0.000 0.882 43 Q CB 1.170 29.949 28.738 0.068 0.000 1.235 43 Q HN 0.398 nan 8.270 nan 0.000 0.439 44 V N 4.437 124.456 119.914 0.176 0.000 2.378 44 V HA 0.339 4.460 4.120 0.002 0.000 0.288 44 V C -0.784 175.454 176.094 0.240 0.000 1.016 44 V CA -0.663 61.762 62.300 0.208 0.000 0.840 44 V CB 1.437 33.417 31.823 0.262 0.000 0.994 44 V HN 0.713 nan 8.190 nan 0.000 0.431 45 K N 6.390 126.888 120.400 0.164 0.000 2.367 45 K HA 0.621 4.942 4.320 0.002 0.000 0.263 45 K C -1.173 175.523 176.600 0.160 0.000 1.000 45 K CA -0.486 55.882 56.287 0.134 0.000 0.891 45 K CB 1.919 34.464 32.500 0.075 0.000 1.117 45 K HN 0.517 nan 8.250 nan 0.000 0.443 46 L N 2.509 123.863 121.223 0.217 0.000 2.313 46 L HA 0.198 4.539 4.340 0.002 0.000 0.273 46 L C 0.425 177.424 176.870 0.215 0.000 1.028 46 L CA -0.676 54.311 54.840 0.244 0.000 0.871 46 L CB 1.375 43.654 42.059 0.366 0.000 1.242 46 L HN 0.617 nan 8.230 nan 0.000 0.434 47 S N 1.968 117.752 115.700 0.140 0.000 2.573 47 S HA 0.212 4.683 4.470 0.002 0.000 0.297 47 S C 1.376 176.058 174.600 0.138 0.000 1.280 47 S CA 1.179 59.442 58.200 0.105 0.000 1.061 47 S CB 0.417 63.661 63.200 0.074 0.000 0.812 47 S HN 1.021 nan 8.310 nan 0.000 0.500 48 G N 3.525 112.393 108.800 0.113 0.000 2.253 48 G HA2 -0.294 3.667 3.960 0.002 0.000 0.251 48 G HA3 -0.294 3.667 3.960 0.002 0.000 0.251 48 G C 0.347 175.377 174.900 0.216 0.000 0.998 48 G CA 0.611 45.790 45.100 0.132 0.000 0.621 48 G HN 0.765 nan 8.290 nan 0.000 0.524 49 F N 0.792 120.790 119.950 0.080 0.000 2.294 49 F HA 0.588 5.117 4.527 0.003 0.000 0.241 49 F C 1.365 177.227 175.800 0.104 0.000 1.009 49 F CA 2.061 60.145 58.000 0.139 0.000 1.165 49 F CB 0.629 39.752 39.000 0.205 0.000 1.445 49 F HN 0.763 nan 8.300 nan 0.000 0.632 50 G N 0.042 108.918 108.800 0.127 0.000 2.342 50 G HA2 0.271 4.232 3.960 0.002 0.000 0.297 50 G HA3 0.271 4.232 3.960 0.002 0.000 0.297 50 G C -2.204 172.604 174.900 -0.153 0.000 1.313 50 G CA -0.929 44.003 45.100 -0.279 0.000 0.830 50 G HN 0.210 nan 8.290 nan 0.000 0.506 51 N N -0.695 117.756 118.700 -0.416 0.000 2.384 51 N HA 0.670 5.411 4.740 0.002 0.000 0.301 51 N C -1.549 173.814 175.510 -0.245 0.000 1.133 51 N CA -0.387 52.558 53.050 -0.174 0.000 0.853 51 N CB 1.707 40.133 38.487 -0.103 0.000 1.241 51 N HN 0.285 nan 8.380 nan 0.000 0.502 52 F N 0.709 120.767 119.950 0.180 0.000 2.347 52 F HA 0.300 4.828 4.527 0.002 0.000 0.366 52 F C 0.132 175.992 175.800 0.099 0.000 1.107 52 F CA -0.693 57.431 58.000 0.207 0.000 1.058 52 F CB 0.982 40.103 39.000 0.202 0.000 1.236 52 F HN 0.118 nan 8.300 nan 0.000 0.456 53 D N 3.655 124.166 120.400 0.184 0.000 2.217 53 D HA 0.533 5.174 4.640 0.002 0.000 0.248 53 D C -0.377 175.990 176.300 0.111 0.000 1.008 53 D CA -0.321 53.745 54.000 0.111 0.000 0.914 53 D CB 2.311 43.135 40.800 0.040 0.000 1.182 53 D HN 0.302 nan 8.370 nan 0.000 0.451 54 L N 1.391 122.662 121.223 0.079 0.000 2.317 54 L HA 0.542 4.883 4.340 0.002 0.000 0.281 54 L C 0.319 177.214 176.870 0.043 0.000 1.024 54 L CA -0.658 54.220 54.840 0.064 0.000 0.810 54 L CB 1.282 43.373 42.059 0.053 0.000 1.240 54 L HN 0.051 nan 8.230 nan 0.000 0.427 55 R N 1.697 122.220 120.500 0.038 0.000 2.628 55 R HA 0.404 4.745 4.340 0.002 0.000 0.288 55 R C -1.556 174.757 176.300 0.023 0.000 0.980 55 R CA -0.935 55.181 56.100 0.027 0.000 0.891 55 R CB 2.332 32.646 30.300 0.024 0.000 1.188 55 R HN 0.505 nan 8.270 nan 0.000 0.450 56 D N 3.338 123.748 120.400 0.017 0.000 2.274 56 D HA 0.166 4.807 4.640 0.002 0.000 0.239 56 D C -0.427 175.881 176.300 0.012 0.000 1.104 56 D CA -0.253 53.756 54.000 0.014 0.000 0.840 56 D CB 1.579 42.386 40.800 0.012 0.000 1.100 56 D HN 0.010 nan 8.370 nan 0.000 0.477 57 K N 2.475 122.882 120.400 0.012 0.000 2.265 57 K HA 0.303 4.624 4.320 0.002 0.000 0.267 57 K C 0.327 176.932 176.600 0.008 0.000 0.994 57 K CA -0.769 55.525 56.287 0.010 0.000 0.860 57 K CB 1.559 34.066 32.500 0.012 0.000 1.099 57 K HN 0.264 nan 8.250 nan 0.000 0.448 58 N N 1.722 120.426 118.700 0.007 0.000 2.326 58 N HA -0.030 4.711 4.740 0.002 0.000 0.239 58 N C 0.355 175.868 175.510 0.005 0.000 1.301 58 N CA -0.114 52.940 53.050 0.005 0.000 0.909 58 N CB 0.608 39.097 38.487 0.004 0.000 1.156 58 N HN 0.457 nan 8.380 nan 0.000 0.462 59 Q N 0.432 120.235 119.800 0.004 0.000 2.421 59 Q HA 0.131 4.472 4.340 0.002 0.000 0.255 59 Q C -0.368 175.634 176.000 0.004 0.000 1.013 59 Q CA 0.045 55.851 55.803 0.004 0.000 0.895 59 Q CB 0.613 29.353 28.738 0.003 0.000 1.271 59 Q HN 0.620 nan 8.270 nan 0.000 0.460 60 R N 1.634 122.136 120.500 0.003 0.000 2.692 60 R HA 0.530 4.871 4.340 0.002 0.000 0.269 60 R C -2.977 173.325 176.300 0.003 0.000 1.030 60 R CA -1.974 54.128 56.100 0.003 0.000 0.882 60 R CB 0.876 31.178 30.300 0.003 0.000 1.250 60 R HN 0.408 nan 8.270 nan 0.000 0.465 61 P HA 0.117 nan 4.420 nan 0.000 0.264 61 P C -0.548 176.753 177.300 0.002 0.000 1.193 61 P CA 0.355 63.456 63.100 0.002 0.000 0.763 61 P CB 1.262 32.964 31.700 0.002 0.000 0.810 62 G N 2.648 111.450 108.800 0.002 0.000 3.086 62 G HA2 0.856 4.817 3.960 0.002 0.000 0.282 62 G HA3 0.856 4.817 3.960 0.002 0.000 0.282 62 G C -0.924 173.977 174.900 0.002 0.000 1.343 62 G CA -0.976 44.125 45.100 0.002 0.000 0.895 62 G HN 0.781 nan 8.290 nan 0.000 0.557 63 R N -1.551 118.950 120.500 0.002 0.000 2.829 63 R HA 0.304 4.645 4.340 0.002 0.000 0.284 63 R C -1.919 174.382 176.300 0.001 0.000 1.006 63 R CA -0.944 55.157 56.100 0.001 0.000 0.844 63 R CB 0.665 30.965 30.300 0.001 0.000 1.309 63 R HN 0.470 nan 8.270 nan 0.000 0.494 64 N N 1.144 119.844 118.700 0.001 0.000 2.469 64 N HA 0.226 4.967 4.740 0.002 0.000 0.239 64 N C -1.944 173.567 175.510 0.001 0.000 1.053 64 N CA -2.005 51.046 53.050 0.001 0.000 0.937 64 N CB 1.299 39.786 38.487 0.000 0.000 1.163 64 N HN 0.361 nan 8.380 nan 0.000 0.509 65 P HA -0.178 nan 4.420 nan 0.000 0.218 65 P C 0.975 178.276 177.300 0.001 0.000 1.146 65 P CA 1.268 64.369 63.100 0.001 0.000 0.820 65 P CB 0.486 32.187 31.700 0.001 0.000 0.778 66 K N -0.918 119.482 120.400 0.000 0.000 1.992 66 K HA -0.036 4.285 4.320 0.002 0.000 0.210 66 K C 2.250 178.850 176.600 0.000 0.000 1.036 66 K CA 2.210 58.498 56.287 0.000 0.000 0.946 66 K CB -1.647 30.853 32.500 0.000 0.000 0.742 66 K HN 0.238 nan 8.250 nan 0.000 0.442 67 T N -2.098 112.456 114.554 0.000 0.000 2.701 67 T HA -0.031 4.320 4.350 0.002 0.000 0.263 67 T C 1.608 176.308 174.700 0.000 0.000 1.040 67 T CA 2.099 64.199 62.100 0.000 0.000 1.147 67 T CB -0.241 68.626 68.868 0.000 0.000 0.865 67 T HN 0.477 nan 8.240 nan 0.000 0.426 68 G N 0.882 109.683 108.800 0.000 0.000 2.229 68 G HA2 -0.196 3.765 3.960 0.002 0.000 0.189 68 G HA3 -0.196 3.765 3.960 0.002 0.000 0.189 68 G C -0.098 174.802 174.900 0.001 0.000 1.000 68 G CA 0.215 45.316 45.100 0.001 0.000 0.663 68 G HN 0.931 nan 8.290 nan 0.000 0.493 69 E N 1.544 121.744 120.200 0.000 0.000 2.606 69 E HA 0.217 4.568 4.350 0.002 0.000 0.248 69 E C -0.582 176.018 176.600 0.001 0.000 1.005 69 E CA -0.134 56.266 56.400 0.000 0.000 0.946 69 E CB 0.036 29.736 29.700 0.000 0.000 0.928 69 E HN 0.292 nan 8.360 nan 0.000 0.494 70 D N 4.513 124.914 120.400 0.001 0.000 2.450 70 D HA 0.181 4.822 4.640 0.002 0.000 0.247 70 D C -0.381 175.919 176.300 0.001 0.000 1.162 70 D CA 0.606 54.607 54.000 0.001 0.000 0.879 70 D CB 0.412 41.212 40.800 0.001 0.000 1.163 70 D HN 0.337 nan 8.370 nan 0.000 0.472 71 I N 3.875 124.446 120.570 0.001 0.000 2.686 71 I HA 0.332 4.503 4.170 0.002 0.000 0.295 71 I C -2.387 173.731 176.117 0.002 0.000 1.114 71 I CA -2.300 59.000 61.300 0.001 0.000 1.038 71 I CB 2.789 40.789 38.000 0.001 0.000 1.238 71 I HN 0.146 nan 8.210 nan 0.000 0.420 72 P HA 0.318 nan 4.420 nan 0.000 0.282 72 P C -0.717 176.584 177.300 0.002 0.000 1.249 72 P CA -0.209 62.892 63.100 0.002 0.000 0.806 72 P CB 1.299 33.000 31.700 0.002 0.000 0.984 73 I N 2.816 123.388 120.570 0.003 0.000 2.269 73 I HA 0.073 4.244 4.170 0.002 0.000 0.293 73 I C 1.453 177.572 176.117 0.004 0.000 1.106 73 I CA -0.337 60.965 61.300 0.004 0.000 1.248 73 I CB 0.195 38.197 38.000 0.004 0.000 1.444 73 I HN 0.385 nan 8.210 nan 0.000 0.497 74 T N 3.429 117.985 114.554 0.004 0.000 2.934 74 T HA 0.167 4.518 4.350 0.002 0.000 0.321 74 T C 0.624 175.327 174.700 0.005 0.000 1.080 74 T CA -0.774 61.328 62.100 0.004 0.000 1.132 74 T CB 0.713 69.583 68.868 0.003 0.000 1.039 74 T HN 0.598 nan 8.240 nan 0.000 0.543 75 A N 3.687 126.510 122.820 0.005 0.000 2.466 75 A HA 0.575 4.896 4.320 0.002 0.000 0.238 75 A C 0.812 178.400 177.584 0.006 0.000 1.074 75 A CA -0.420 51.620 52.037 0.006 0.000 0.774 75 A CB -0.005 18.998 19.000 0.005 0.000 1.015 75 A HN 1.222 nan 8.150 nan 0.000 0.498 76 R N 0.219 120.724 120.500 0.008 0.000 2.752 76 R HA 0.600 4.941 4.340 0.002 0.000 0.277 76 R C -1.039 175.268 176.300 0.012 0.000 1.024 76 R CA -0.987 55.119 56.100 0.009 0.000 0.866 76 R CB 1.108 31.414 30.300 0.010 0.000 1.278 76 R HN 0.735 nan 8.270 nan 0.000 0.473 77 R N 1.564 122.072 120.500 0.014 0.000 2.360 77 R HA 0.479 4.820 4.340 0.002 0.000 0.318 77 R C -0.687 175.627 176.300 0.024 0.000 0.950 77 R CA -0.608 55.504 56.100 0.019 0.000 0.837 77 R CB 1.714 32.024 30.300 0.017 0.000 1.165 77 R HN 0.571 nan 8.270 nan 0.000 0.458 78 V N 1.341 121.273 119.914 0.031 0.000 2.994 78 V HA 0.639 4.760 4.120 0.002 0.000 0.318 78 V C -0.350 175.780 176.094 0.060 0.000 1.085 78 V CA -0.880 61.444 62.300 0.041 0.000 0.998 78 V CB 1.911 33.758 31.823 0.039 0.000 1.063 78 V HN 0.412 nan 8.190 nan 0.000 0.447 79 V N 2.711 122.673 119.914 0.079 0.000 2.394 79 V HA 0.620 4.741 4.120 0.002 0.000 0.282 79 V C 0.590 176.779 176.094 0.159 0.000 1.031 79 V CA 0.404 62.781 62.300 0.129 0.000 0.881 79 V CB 1.202 33.110 31.823 0.141 0.000 0.982 79 V HN 1.258 nan 8.190 nan 0.000 0.451 80 T N 2.018 116.674 114.554 0.170 0.000 2.932 80 T HA 0.747 5.098 4.350 0.002 0.000 0.289 80 T C -1.015 173.810 174.700 0.209 0.000 1.039 80 T CA -0.609 61.583 62.100 0.153 0.000 1.024 80 T CB 1.905 70.815 68.868 0.070 0.000 1.090 80 T HN 0.356 nan 8.240 nan 0.000 0.496 81 F N 2.064 121.992 119.950 -0.036 0.000 2.477 81 F HA 0.643 5.168 4.527 -0.002 0.000 0.335 81 F C -0.465 175.213 175.800 -0.203 0.000 1.130 81 F CA -1.338 56.530 58.000 -0.220 0.000 0.948 81 F CB 1.435 40.282 39.000 -0.254 0.000 1.154 81 F HN 0.455 nan 8.300 nan 0.000 0.439 82 R N 7.455 127.434 120.500 -0.869 0.000 2.278 82 R HA 0.328 4.669 4.340 0.002 0.000 0.322 82 R C -2.744 172.917 176.300 -1.065 0.000 1.058 82 R CA -2.410 53.259 56.100 -0.718 0.000 0.991 82 R CB 0.357 30.429 30.300 -0.380 0.000 1.140 82 R HN 0.435 nan 8.270 nan 0.000 0.518 83 P HA -0.009 nan 4.420 nan 0.000 0.266 83 P C 0.367 177.386 177.300 -0.468 0.000 1.195 83 P CA 0.078 62.667 63.100 -0.851 0.000 0.768 83 P CB 0.913 32.361 31.700 -0.420 0.000 0.838 84 G N 1.462 110.053 108.800 -0.349 0.000 2.588 84 G HA2 0.075 4.036 3.960 0.002 0.000 0.281 84 G HA3 0.075 4.036 3.960 0.002 0.000 0.281 84 G C 0.783 175.600 174.900 -0.139 0.000 1.236 84 G CA -0.139 44.842 45.100 -0.198 0.000 0.969 84 G HN 0.434 nan 8.290 nan 0.000 0.504 85 Q N -0.285 119.461 119.800 -0.091 0.000 2.079 85 Q HA -0.085 4.256 4.340 0.002 0.000 0.200 85 Q C 2.394 178.368 176.000 -0.044 0.000 0.974 85 Q CA 2.039 57.804 55.803 -0.063 0.000 0.840 85 Q CB -0.280 28.430 28.738 -0.045 0.000 0.898 85 Q HN 0.669 nan 8.270 nan 0.000 0.430 86 K N -0.575 119.807 120.400 -0.030 0.000 2.020 86 K HA -0.207 4.114 4.320 0.002 0.000 0.212 86 K C 1.984 178.579 176.600 -0.007 0.000 1.050 86 K CA 1.633 57.916 56.287 -0.006 0.000 0.929 86 K CB -0.443 32.067 32.500 0.015 0.000 0.714 86 K HN 0.293 nan 8.250 nan 0.000 0.443 87 L N 1.672 122.879 121.223 -0.026 0.000 2.017 87 L HA -0.171 4.170 4.340 0.002 0.000 0.208 87 L C 1.981 178.826 176.870 -0.043 0.000 1.073 87 L CA 1.859 56.677 54.840 -0.036 0.000 0.745 87 L CB -0.443 41.538 42.059 -0.130 0.000 0.894 87 L HN 0.123 nan 8.230 nan 0.000 0.432 88 K N -0.726 119.634 120.400 -0.067 0.000 2.059 88 K HA -0.195 4.126 4.320 0.002 0.000 0.212 88 K C 2.126 178.709 176.600 -0.028 0.000 1.050 88 K CA 1.908 58.163 56.287 -0.054 0.000 0.927 88 K CB -0.347 32.112 32.500 -0.068 0.000 0.714 88 K HN 0.375 nan 8.250 nan 0.000 0.447 89 S N 0.495 116.182 115.700 -0.022 0.000 2.368 89 S HA -0.098 4.373 4.470 0.002 0.000 0.225 89 S C 1.734 176.334 174.600 0.001 0.000 1.030 89 S CA 1.075 59.270 58.200 -0.010 0.000 0.999 89 S CB -0.125 63.071 63.200 -0.007 0.000 0.844 89 S HN 0.287 nan 8.310 nan 0.000 0.459 90 R N 0.341 120.846 120.500 0.007 0.000 2.193 90 R HA -0.011 4.330 4.340 0.002 0.000 0.229 90 R C 1.406 177.717 176.300 0.019 0.000 1.110 90 R CA 1.019 57.131 56.100 0.019 0.000 0.988 90 R CB -0.168 30.152 30.300 0.035 0.000 0.871 90 R HN 0.288 nan 8.270 nan 0.000 0.458 91 V N 0.863 120.784 119.914 0.011 0.000 3.643 91 V HA -0.046 4.074 4.120 0.002 0.000 0.280 91 V C 1.786 177.884 176.094 0.007 0.000 1.351 91 V CA 0.481 62.788 62.300 0.012 0.000 1.073 91 V CB 0.396 32.225 31.823 0.011 0.000 0.863 91 V HN 0.365 nan 8.190 nan 0.000 0.436 92 E N 1.631 121.832 120.200 0.001 0.000 2.118 92 E HA -0.254 4.097 4.350 0.002 0.000 0.195 92 E C 1.092 177.694 176.600 0.003 0.000 0.992 92 E CA 2.013 58.412 56.400 -0.001 0.000 0.804 92 E CB -0.368 29.329 29.700 -0.005 0.000 0.741 92 E HN 0.688 nan 8.360 nan 0.000 0.458 93 N N 0.516 119.220 118.700 0.006 0.000 2.235 93 N HA 0.241 4.982 4.740 0.002 0.000 0.209 93 N C -0.564 174.953 175.510 0.011 0.000 1.122 93 N CA 0.139 53.194 53.050 0.007 0.000 0.845 93 N CB 1.025 39.517 38.487 0.007 0.000 1.004 93 N HN 0.235 nan 8.380 nan 0.000 0.499 94 A N 0.337 123.164 122.820 0.013 0.000 2.483 94 A HA 0.287 4.608 4.320 0.002 0.000 0.238 94 A C 0.391 177.983 177.584 0.014 0.000 1.070 94 A CA 0.219 52.266 52.037 0.016 0.000 0.770 94 A CB 0.378 19.389 19.000 0.019 0.000 1.008 94 A HN 0.139 nan 8.150 nan 0.000 0.497 95 S N 2.252 117.961 115.700 0.015 0.000 2.601 95 S HA 0.523 4.994 4.470 0.002 0.000 0.312 95 S C -2.533 172.075 174.600 0.014 0.000 1.107 95 S CA -1.252 56.956 58.200 0.013 0.000 1.129 95 S CB -0.148 63.059 63.200 0.012 0.000 0.982 95 S HN 0.582 nan 8.310 nan 0.000 0.469 96 P HA -0.074 nan 4.420 nan 0.000 0.252 96 P C -0.026 177.282 177.300 0.014 0.000 1.136 96 P CA 0.553 63.661 63.100 0.014 0.000 0.778 96 P CB 0.192 31.899 31.700 0.012 0.000 0.722 97 K N 0.000 120.409 120.400 0.015 0.000 2.780 97 K HA 0.000 4.321 4.320 0.002 0.000 0.191 97 K CA 0.000 56.296 56.287 0.015 0.000 0.838 97 K CB 0.000 32.511 32.500 0.017 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543