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 1kb2_1_A DATA FIRST_RESID 22 DATA SEQUENCE RICGVCGDRA TGFHFNAMTC EGCKGFFRRS MKRKALFTCP FNGDCRITKD DATA SEQUENCE NRRHCQACRL KRCVDIGMMK EFILTDEEVQ RKREMILKR 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.267 176.300 -0.055 0.000 0.893 22 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 22 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 23 I N -0.626 119.911 120.570 -0.055 0.000 2.498 23 I HA 0.513 4.683 4.170 0.000 0.000 0.301 23 I C 0.089 176.174 176.117 -0.052 0.000 0.984 23 I CA -0.867 60.406 61.300 -0.045 0.000 1.204 23 I CB 1.722 39.702 38.000 -0.033 0.000 1.362 23 I HN 0.430 nan 8.210 nan 0.000 0.471 24 C N 5.022 124.300 119.300 -0.038 0.000 2.648 24 C HA 0.344 4.804 4.460 0.000 0.000 0.415 24 C C 1.806 176.780 174.990 -0.027 0.000 1.366 24 C CA 0.287 59.287 59.018 -0.030 0.000 1.756 24 C CB -0.421 27.309 27.740 -0.017 0.000 2.549 24 C HN 1.068 nan 8.230 nan 0.000 0.597 25 G N 4.268 113.053 108.800 -0.024 0.000 2.848 25 G HA2 0.083 4.043 3.960 0.000 0.000 0.208 25 G HA3 0.083 4.043 3.960 0.000 0.000 0.208 25 G C 0.977 175.874 174.900 -0.006 0.000 1.152 25 G CA 0.889 45.981 45.100 -0.014 0.000 0.789 25 G HN 0.711 nan 8.290 nan 0.000 0.531 26 V N -0.105 119.807 119.914 -0.004 0.000 2.743 26 V HA -0.024 4.096 4.120 0.000 0.000 0.237 26 V C 2.545 178.625 176.094 -0.023 0.000 1.113 26 V CA 1.459 63.758 62.300 -0.001 0.000 1.141 26 V CB 0.366 32.204 31.823 0.025 0.000 0.873 26 V HN 0.597 nan 8.190 nan 0.000 0.486 27 C N -0.641 118.639 119.300 -0.032 0.000 3.228 27 C HA 0.688 5.148 4.460 0.000 0.000 0.290 27 C C 1.931 176.895 174.990 -0.043 0.000 1.301 27 C CA 0.101 59.089 59.018 -0.050 0.000 1.703 27 C CB 0.044 27.743 27.740 -0.069 0.000 2.141 27 C HN 0.889 nan 8.230 nan 0.000 0.656 28 G N 1.084 109.864 108.800 -0.033 0.000 2.268 28 G HA2 -0.238 3.722 3.960 0.000 0.000 0.240 28 G HA3 -0.238 3.722 3.960 0.000 0.000 0.240 28 G C -0.109 174.772 174.900 -0.030 0.000 1.010 28 G CA 0.561 45.642 45.100 -0.031 0.000 0.618 28 G HN 0.653 nan 8.290 nan 0.000 0.516 29 D N 0.479 120.859 120.400 -0.032 0.000 2.346 29 D HA 0.225 4.865 4.640 0.000 0.000 0.236 29 D C 1.027 177.312 176.300 -0.024 0.000 1.259 29 D CA -0.272 53.711 54.000 -0.029 0.000 0.898 29 D CB 0.223 41.004 40.800 -0.032 0.000 1.178 29 D HN 0.415 nan 8.370 nan 0.000 0.457 30 R N 0.777 121.265 120.500 -0.020 0.000 2.446 30 R HA 0.305 4.646 4.340 0.000 0.000 0.325 30 R C -0.361 175.931 176.300 -0.013 0.000 0.997 30 R CA -0.444 55.645 56.100 -0.018 0.000 1.010 30 R CB -0.180 30.112 30.300 -0.013 0.000 0.946 30 R HN 0.398 nan 8.270 nan 0.000 0.422 31 A N 2.920 125.726 122.820 -0.024 0.000 2.386 31 A HA 0.123 4.444 4.320 0.000 0.000 0.246 31 A C 0.890 178.473 177.584 -0.000 0.000 1.089 31 A CA 0.252 52.278 52.037 -0.019 0.000 0.790 31 A CB 0.446 19.401 19.000 -0.075 0.000 1.042 31 A HN 0.878 nan 8.150 nan 0.000 0.497 32 T N -2.586 111.999 114.554 0.052 0.000 3.111 32 T HA 0.558 4.908 4.350 0.000 0.000 0.284 32 T C 0.621 175.330 174.700 0.015 0.000 0.983 32 T CA 0.809 62.951 62.100 0.070 0.000 0.900 32 T CB -0.324 68.632 68.868 0.146 0.000 1.132 32 T HN 2.499 nan 8.240 nan 0.000 0.531 33 G N 0.989 109.724 108.800 -0.108 0.000 2.315 33 G HA2 0.276 4.237 3.960 0.000 0.000 0.296 33 G HA3 0.276 4.237 3.960 0.000 0.000 0.296 33 G C -1.535 173.069 174.900 -0.493 0.000 1.289 33 G CA -1.183 43.760 45.100 -0.261 0.000 0.996 33 G HN 0.179 nan 8.290 nan 0.000 0.487 34 F N 1.350 121.086 119.950 -0.356 0.000 2.371 34 F HA 0.704 5.232 4.527 0.003 0.000 0.329 34 F C 0.833 176.268 175.800 -0.609 0.000 1.107 34 F CA 0.225 58.045 58.000 -0.301 0.000 1.137 34 F CB 1.447 40.358 39.000 -0.150 0.000 1.214 34 F HN 0.328 nan 8.300 nan 0.000 0.536 35 H N 3.219 122.382 119.070 0.155 0.000 3.083 35 H HA 0.199 4.756 4.556 0.001 0.000 0.339 35 H C -0.499 174.891 175.328 0.103 0.000 1.020 35 H CA -1.126 54.901 56.048 -0.035 0.000 1.360 35 H CB 1.027 30.821 29.762 0.053 0.000 1.811 35 H HN 0.641 nan 8.280 nan 0.000 0.493 36 F N 0.817 120.998 119.950 0.384 0.000 3.084 36 F HA -0.340 4.187 4.527 -0.000 0.000 0.286 36 F C 1.140 177.162 175.800 0.371 0.000 0.855 36 F CA 1.110 59.378 58.000 0.447 0.000 1.091 36 F CB -1.999 37.179 39.000 0.298 0.000 1.177 36 F HN 0.750 nan 8.300 nan 0.000 0.542 37 N N -1.437 117.548 118.700 0.474 0.000 2.937 37 N HA -0.015 4.726 4.740 0.000 0.000 0.248 37 N C -0.444 175.268 175.510 0.336 0.000 1.069 37 N CA 1.009 54.276 53.050 0.360 0.000 0.822 37 N CB -1.123 37.515 38.487 0.251 0.000 1.122 37 N HN 1.154 nan 8.380 nan 0.000 0.554 38 A N -0.244 122.839 122.820 0.438 0.000 2.547 38 A HA 0.677 4.997 4.320 0.000 0.000 0.297 38 A C -0.304 177.363 177.584 0.139 0.000 1.056 38 A CA -0.526 51.717 52.037 0.343 0.000 0.688 38 A CB 0.989 20.065 19.000 0.127 0.000 1.282 38 A HN 0.267 nan 8.150 nan 0.000 0.400 39 M N 2.732 122.203 119.600 -0.215 0.000 2.307 39 M HA 0.458 4.938 4.480 0.000 0.000 0.346 39 M C 0.387 176.608 176.300 -0.132 0.000 1.552 39 M CA 1.000 55.997 55.300 -0.505 0.000 1.116 39 M CB -0.564 31.712 32.600 -0.539 0.000 1.889 39 M HN 1.164 nan 8.290 nan 0.000 0.460 40 T N 2.420 116.980 114.554 0.010 0.000 2.787 40 T HA 0.743 5.093 4.350 0.000 0.000 0.297 40 T C 0.013 174.770 174.700 0.095 0.000 1.221 40 T CA -0.666 61.482 62.100 0.080 0.000 1.006 40 T CB 0.350 69.301 68.868 0.138 0.000 1.328 40 T HN 0.959 nan 8.240 nan 0.000 0.509 41 C N 0.180 119.499 119.300 0.032 0.000 2.517 41 C HA 0.666 5.126 4.460 0.000 0.000 0.357 41 C C 1.846 176.805 174.990 -0.052 0.000 1.485 41 C CA -0.563 58.459 59.018 0.007 0.000 2.148 41 C CB 0.093 27.829 27.740 -0.007 0.000 2.019 41 C HN 0.947 nan 8.230 nan 0.000 0.576 42 E N 0.316 120.485 120.200 -0.051 0.000 2.216 42 E HA 0.026 4.376 4.350 0.000 0.000 0.192 42 E C 2.170 178.751 176.600 -0.031 0.000 0.988 42 E CA 1.451 57.800 56.400 -0.086 0.000 0.834 42 E CB -0.455 29.225 29.700 -0.033 0.000 0.772 42 E HN 0.987 nan 8.360 nan 0.000 0.479 43 G N 0.423 109.222 108.800 -0.002 0.000 2.404 43 G HA2 -0.235 3.726 3.960 0.000 0.000 0.215 43 G HA3 -0.235 3.726 3.960 0.000 0.000 0.215 43 G C 1.819 176.779 174.900 0.099 0.000 1.174 43 G CA 0.852 45.971 45.100 0.031 0.000 0.780 43 G HN 0.312 nan 8.290 nan 0.000 0.537 44 C N 0.300 119.653 119.300 0.089 0.000 2.448 44 C HA 0.139 4.599 4.460 0.000 0.000 0.280 44 C C 2.666 177.803 174.990 0.244 0.000 1.398 44 C CA 0.781 59.913 59.018 0.191 0.000 1.774 44 C CB -0.539 27.276 27.740 0.124 0.000 1.888 44 C HN 0.613 nan 8.230 nan 0.000 0.519 45 K N 1.453 121.928 120.400 0.125 0.000 1.985 45 K HA -0.112 4.209 4.320 0.000 0.000 0.210 45 K C 2.157 178.938 176.600 0.301 0.000 1.047 45 K CA 2.057 58.460 56.287 0.193 0.000 0.932 45 K CB -0.657 31.708 32.500 -0.226 0.000 0.716 45 K HN 0.422 nan 8.250 nan 0.000 0.439 46 G N 0.505 109.415 108.800 0.184 0.000 2.408 46 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 46 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 46 G C 1.350 176.335 174.900 0.141 0.000 1.150 46 G CA 0.618 45.812 45.100 0.157 0.000 0.776 46 G HN 0.448 nan 8.290 nan 0.000 0.542 47 F N 0.786 120.779 119.950 0.071 0.000 2.161 47 F HA -0.002 4.525 4.527 0.000 0.000 0.300 47 F C 1.997 177.840 175.800 0.071 0.000 1.089 47 F CA 1.157 59.196 58.000 0.064 0.000 1.282 47 F CB -0.290 38.744 39.000 0.057 0.000 1.010 47 F HN 0.137 nan 8.300 nan 0.000 0.485 48 F N 1.023 120.867 119.950 -0.176 0.000 2.259 48 F HA -0.005 4.522 4.527 0.000 0.000 0.298 48 F C 2.644 178.184 175.800 -0.435 0.000 1.088 48 F CA 1.598 59.402 58.000 -0.327 0.000 1.358 48 F CB -0.563 38.330 39.000 -0.178 0.000 1.040 48 F HN -0.092 nan 8.300 nan 0.000 0.505 49 R N 0.257 120.490 120.500 -0.446 0.000 2.062 49 R HA -0.065 4.275 4.340 0.000 0.000 0.226 49 R C 2.431 178.495 176.300 -0.393 0.000 1.125 49 R CA 1.077 56.864 56.100 -0.522 0.000 0.966 49 R CB -0.207 29.980 30.300 -0.187 0.000 0.861 49 R HN 0.205 nan 8.270 nan 0.000 0.433 50 R N -0.047 120.297 120.500 -0.259 0.000 2.080 50 R HA -0.068 4.272 4.340 0.000 0.000 0.236 50 R C 2.470 178.594 176.300 -0.294 0.000 1.137 50 R CA 1.981 57.960 56.100 -0.202 0.000 0.943 50 R CB -0.333 29.908 30.300 -0.097 0.000 0.846 50 R HN 0.173 nan 8.270 nan 0.000 0.431 51 S N 0.356 115.795 115.700 -0.435 0.000 2.374 51 S HA -0.156 4.314 4.470 0.000 0.000 0.227 51 S C 1.903 176.233 174.600 -0.450 0.000 1.037 51 S CA 1.266 59.202 58.200 -0.440 0.000 1.024 51 S CB -0.075 62.761 63.200 -0.608 0.000 0.861 51 S HN 0.179 nan 8.310 nan 0.000 0.456 52 M N 1.270 120.520 119.600 -0.583 0.000 2.081 52 M HA 0.028 4.508 4.480 0.000 0.000 0.261 52 M C 1.992 178.093 176.300 -0.331 0.000 1.075 52 M CA 1.462 56.462 55.300 -0.500 0.000 1.133 52 M CB -1.328 30.866 32.600 -0.676 0.000 1.330 52 M HN 0.170 nan 8.290 nan 0.000 0.414 53 K N -0.369 119.852 120.400 -0.298 0.000 2.015 53 K HA -0.178 4.143 4.320 0.000 0.000 0.216 53 K C 2.084 178.588 176.600 -0.161 0.000 1.052 53 K CA 1.421 57.596 56.287 -0.187 0.000 0.937 53 K CB -0.290 32.124 32.500 -0.144 0.000 0.719 53 K HN 0.183 nan 8.250 nan 0.000 0.446 54 R N 1.079 121.476 120.500 -0.171 0.000 2.377 54 R HA -0.081 4.260 4.340 0.000 0.000 0.207 54 R C 0.029 176.224 176.300 -0.175 0.000 1.075 54 R CA 0.764 56.777 56.100 -0.145 0.000 1.035 54 R CB -0.042 30.180 30.300 -0.131 0.000 0.857 54 R HN 0.189 nan 8.270 nan 0.000 0.475 55 K N -1.485 118.790 120.400 -0.209 0.000 3.048 55 K HA -0.218 4.102 4.320 0.000 0.000 0.274 55 K C -0.006 176.427 176.600 -0.278 0.000 1.098 55 K CA 0.492 56.650 56.287 -0.215 0.000 0.807 55 K CB -1.468 30.940 32.500 -0.153 0.000 1.217 55 K HN 0.338 nan 8.250 nan 0.000 0.477 56 A N 0.763 123.356 122.820 -0.377 0.000 2.555 56 A HA 0.274 4.595 4.320 0.000 0.000 0.233 56 A C 0.288 177.451 177.584 -0.701 0.000 1.060 56 A CA 0.410 52.101 52.037 -0.576 0.000 0.759 56 A CB 0.201 18.707 19.000 -0.824 0.000 0.995 56 A HN 0.315 nan 8.150 nan 0.000 0.506 57 L N 2.076 122.937 121.223 -0.604 0.000 2.343 57 L HA 0.539 4.880 4.340 0.000 0.000 0.278 57 L C -1.175 175.505 176.870 -0.317 0.000 0.996 57 L CA -0.286 54.327 54.840 -0.379 0.000 0.831 57 L CB 1.200 43.157 42.059 -0.170 0.000 1.232 57 L HN 0.613 nan 8.230 nan 0.000 0.413 58 F N 0.515 120.486 119.950 0.035 0.000 2.523 58 F HA 0.648 5.175 4.527 0.000 0.000 0.329 58 F C 0.495 176.329 175.800 0.055 0.000 1.061 58 F CA -0.865 57.171 58.000 0.060 0.000 0.967 58 F CB 2.276 41.339 39.000 0.104 0.000 1.218 58 F HN 0.178 nan 8.300 nan 0.000 0.480 59 T N 1.172 115.895 114.554 0.282 0.000 2.890 59 T HA 0.194 4.544 4.350 0.000 0.000 0.295 59 T C -0.940 173.839 174.700 0.131 0.000 0.993 59 T CA -0.486 61.710 62.100 0.160 0.000 0.979 59 T CB 0.989 69.918 68.868 0.100 0.000 0.967 59 T HN 0.815 nan 8.240 nan 0.000 0.441 60 C N 6.124 125.500 119.300 0.128 0.000 2.634 60 C HA 0.250 4.710 4.460 0.000 0.000 0.418 60 C C -0.824 174.218 174.990 0.085 0.000 1.373 60 C CA -1.189 57.914 59.018 0.142 0.000 1.756 60 C CB -0.144 27.691 27.740 0.158 0.000 2.589 60 C HN 0.710 nan 8.230 nan 0.000 0.602 61 P HA 0.141 nan 4.420 nan 0.000 0.245 61 P C 0.113 177.106 177.300 -0.512 0.000 1.206 61 P CA 0.966 63.893 63.100 -0.289 0.000 0.781 61 P CB 0.089 31.489 31.700 -0.499 0.000 0.994 62 F N -0.738 119.216 119.950 0.008 0.000 2.229 62 F HA 0.305 4.833 4.527 0.000 0.000 0.199 62 F C 1.750 177.555 175.800 0.009 0.000 1.184 62 F CA -0.261 57.741 58.000 0.004 0.000 1.216 62 F CB -0.536 38.464 39.000 0.000 0.000 1.633 62 F HN -0.343 nan 8.300 nan 0.000 0.431 63 N N -0.564 118.302 118.700 0.276 0.000 2.171 63 N HA 0.193 4.933 4.740 0.000 0.000 0.212 63 N C 1.019 176.591 175.510 0.103 0.000 1.184 63 N CA 0.940 54.074 53.050 0.139 0.000 0.888 63 N CB 1.477 40.027 38.487 0.105 0.000 1.038 63 N HN 0.700 nan 8.380 nan 0.000 0.517 64 G N 2.416 111.288 108.800 0.120 0.000 2.159 64 G HA2 -0.240 3.721 3.960 0.000 0.000 0.256 64 G HA3 -0.240 3.721 3.960 0.000 0.000 0.256 64 G C -0.331 174.606 174.900 0.062 0.000 0.977 64 G CA 0.563 45.716 45.100 0.089 0.000 0.652 64 G HN 0.494 nan 8.290 nan 0.000 0.531 65 D N -0.541 119.887 120.400 0.047 0.000 2.908 65 D HA 0.338 4.978 4.640 0.000 0.000 0.361 65 D C 0.575 176.868 176.300 -0.013 0.000 1.416 65 D CA -0.411 53.600 54.000 0.019 0.000 0.796 65 D CB -0.980 39.830 40.800 0.017 0.000 1.185 65 D HN 0.246 nan 8.370 nan 0.000 0.451 66 C N 1.012 120.296 119.300 -0.027 0.000 2.611 66 C HA 0.154 4.614 4.460 0.000 0.000 0.416 66 C C 1.097 176.041 174.990 -0.076 0.000 1.366 66 C CA -0.321 58.641 59.018 -0.094 0.000 1.761 66 C CB -0.422 27.252 27.740 -0.110 0.000 2.619 66 C HN 0.220 nan 8.230 nan 0.000 0.606 67 R N 3.313 123.756 120.500 -0.096 0.000 2.308 67 R HA 0.264 4.604 4.340 0.000 0.000 0.325 67 R C -0.198 176.057 176.300 -0.076 0.000 1.161 67 R CA -0.315 55.742 56.100 -0.071 0.000 1.022 67 R CB 0.112 30.372 30.300 -0.066 0.000 1.091 67 R HN 0.567 nan 8.270 nan 0.000 0.497 68 I N 3.226 123.757 120.570 -0.066 0.000 2.618 68 I HA 0.008 4.178 4.170 0.000 0.000 0.284 68 I C 1.180 177.255 176.117 -0.071 0.000 1.146 68 I CA 0.604 61.858 61.300 -0.077 0.000 1.425 68 I CB 0.419 38.374 38.000 -0.075 0.000 1.383 68 I HN 0.564 nan 8.210 nan 0.000 0.562 69 T N 1.880 116.385 114.554 -0.081 0.000 2.901 69 T HA 0.354 4.705 4.350 0.000 0.000 0.293 69 T C 0.776 175.426 174.700 -0.083 0.000 1.084 69 T CA -0.930 61.129 62.100 -0.069 0.000 1.008 69 T CB 2.174 71.008 68.868 -0.056 0.000 1.170 69 T HN 0.586 nan 8.240 nan 0.000 0.509 70 K N 0.404 120.763 120.400 -0.068 0.000 2.173 70 K HA -0.207 4.113 4.320 0.000 0.000 0.207 70 K C 1.027 177.574 176.600 -0.088 0.000 1.046 70 K CA 2.335 58.579 56.287 -0.071 0.000 0.929 70 K CB -0.325 32.145 32.500 -0.051 0.000 0.720 70 K HN 0.600 nan 8.250 nan 0.000 0.453 71 D N -0.470 119.880 120.400 -0.083 0.000 2.338 71 D HA -0.044 4.596 4.640 0.000 0.000 0.208 71 D C 0.919 177.129 176.300 -0.150 0.000 0.997 71 D CA 0.833 54.779 54.000 -0.091 0.000 0.880 71 D CB -0.091 40.682 40.800 -0.045 0.000 0.980 71 D HN 0.526 nan 8.370 nan 0.000 0.509 72 N N 0.970 119.586 118.700 -0.140 0.000 2.299 72 N HA -0.082 4.658 4.740 0.000 0.000 0.187 72 N C 1.479 176.797 175.510 -0.319 0.000 1.099 72 N CA 0.019 52.956 53.050 -0.189 0.000 0.867 72 N CB -0.491 38.014 38.487 0.030 0.000 0.974 72 N HN 0.147 nan 8.380 nan 0.000 0.477 73 R N 0.940 121.279 120.500 -0.268 0.000 2.226 73 R HA -0.048 4.292 4.340 0.000 0.000 0.246 73 R C 1.129 177.201 176.300 -0.379 0.000 1.161 73 R CA 1.033 56.959 56.100 -0.290 0.000 0.997 73 R CB -0.428 29.716 30.300 -0.260 0.000 0.870 73 R HN 0.211 nan 8.270 nan 0.000 0.465 74 R N -0.411 119.831 120.500 -0.429 0.000 2.275 74 R HA 0.046 4.386 4.340 0.000 0.000 0.199 74 R C 1.487 177.632 176.300 -0.257 0.000 0.989 74 R CA 0.546 56.425 56.100 -0.368 0.000 1.016 74 R CB -0.084 30.031 30.300 -0.307 0.000 0.918 74 R HN 0.416 nan 8.270 nan 0.000 0.473 75 H N -0.729 118.271 119.070 -0.117 0.000 2.403 75 H HA 0.023 4.580 4.556 0.001 0.000 0.298 75 H C 0.485 175.790 175.328 -0.038 0.000 1.059 75 H CA 0.248 56.265 56.048 -0.051 0.000 1.363 75 H CB -0.028 29.720 29.762 -0.023 0.000 1.410 75 H HN 0.049 nan 8.280 nan 0.000 0.528 76 C N 3.047 122.348 119.300 0.001 0.000 2.362 76 C HA 0.223 4.683 4.460 0.000 0.000 0.309 76 C C 1.570 176.459 174.990 -0.169 0.000 1.110 76 C CA -0.621 58.389 59.018 -0.013 0.000 1.485 76 C CB -0.492 27.278 27.740 0.050 0.000 1.949 76 C HN 0.485 nan 8.230 nan 0.000 0.419 77 Q N 3.143 122.765 119.800 -0.298 0.000 2.079 77 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 77 Q C 2.324 178.168 176.000 -0.260 0.000 0.974 77 Q CA 1.610 57.083 55.803 -0.550 0.000 0.840 77 Q CB -0.079 27.932 28.738 -1.212 0.000 0.898 77 Q HN 0.886 nan 8.270 nan 0.000 0.430 78 A N 1.089 123.870 122.820 -0.065 0.000 1.873 78 A HA -0.239 4.082 4.320 0.000 0.000 0.218 78 A C 2.378 180.063 177.584 0.168 0.000 1.193 78 A CA 1.652 53.818 52.037 0.214 0.000 0.629 78 A CB -1.162 17.963 19.000 0.207 0.000 0.826 78 A HN 0.528 nan 8.150 nan 0.000 0.447 79 C N -1.668 117.682 119.300 0.084 0.000 2.446 79 C HA 0.006 4.466 4.460 0.000 0.000 0.277 79 C C 2.803 177.829 174.990 0.059 0.000 1.275 79 C CA 1.005 60.062 59.018 0.065 0.000 1.727 79 C CB -1.258 26.498 27.740 0.026 0.000 2.010 79 C HN 0.708 nan 8.230 nan 0.000 0.486 80 R N 0.396 120.894 120.500 -0.003 0.000 2.083 80 R HA -0.164 4.176 4.340 0.000 0.000 0.237 80 R C 2.109 178.567 176.300 0.263 0.000 1.137 80 R CA 1.569 57.662 56.100 -0.012 0.000 0.951 80 R CB -0.501 29.577 30.300 -0.370 0.000 0.851 80 R HN 0.401 nan 8.270 nan 0.000 0.434 81 L N 1.448 122.954 121.223 0.472 0.000 2.017 81 L HA -0.152 4.188 4.340 0.000 0.000 0.208 81 L C 2.190 179.259 176.870 0.331 0.000 1.073 81 L CA 1.994 57.162 54.840 0.547 0.000 0.745 81 L CB -0.712 41.697 42.059 0.583 0.000 0.894 81 L HN 0.049 nan 8.230 nan 0.000 0.432 82 K N -0.270 120.279 120.400 0.247 0.000 2.152 82 K HA -0.236 4.085 4.320 0.000 0.000 0.206 82 K C 2.274 178.952 176.600 0.130 0.000 1.048 82 K CA 1.502 57.889 56.287 0.166 0.000 0.933 82 K CB -0.302 32.278 32.500 0.132 0.000 0.721 82 K HN 0.181 nan 8.250 nan 0.000 0.447 83 R N 0.128 120.702 120.500 0.124 0.000 2.066 83 R HA -0.028 4.313 4.340 0.000 0.000 0.232 83 R C 2.092 178.436 176.300 0.074 0.000 1.131 83 R CA 1.937 58.085 56.100 0.081 0.000 0.955 83 R CB -1.130 29.204 30.300 0.058 0.000 0.851 83 R HN 0.359 nan 8.270 nan 0.000 0.432 84 C N -0.779 118.591 119.300 0.118 0.000 2.398 84 C HA -0.079 4.381 4.460 0.000 0.000 0.276 84 C C 2.649 177.606 174.990 -0.055 0.000 1.222 84 C CA 1.011 60.044 59.018 0.026 0.000 1.746 84 C CB -0.874 26.939 27.740 0.122 0.000 2.039 84 C HN 0.356 nan 8.230 nan 0.000 0.470 85 V N 1.052 121.008 119.914 0.070 0.000 2.295 85 V HA -0.199 3.922 4.120 0.000 0.000 0.246 85 V C 2.134 178.242 176.094 0.022 0.000 1.049 85 V CA 2.275 64.612 62.300 0.061 0.000 1.024 85 V CB -0.741 31.159 31.823 0.128 0.000 0.648 85 V HN 0.467 nan 8.190 nan 0.000 0.447 86 D N 0.446 120.869 120.400 0.038 0.000 2.182 86 D HA -0.128 4.513 4.640 0.000 0.000 0.201 86 D C 1.876 178.184 176.300 0.013 0.000 0.986 86 D CA 1.697 55.713 54.000 0.027 0.000 0.847 86 D CB -0.221 40.599 40.800 0.034 0.000 0.942 86 D HN 0.661 nan 8.370 nan 0.000 0.467 87 I N -3.785 116.787 120.570 0.005 0.000 3.564 87 I HA 0.267 4.437 4.170 0.000 0.000 0.294 87 I C 1.172 177.292 176.117 0.004 0.000 1.289 87 I CA 0.682 61.986 61.300 0.007 0.000 1.325 87 I CB 0.102 38.107 38.000 0.009 0.000 1.039 87 I HN 0.020 nan 8.210 nan 0.000 0.474 88 G N 1.239 110.028 108.800 -0.020 0.000 2.168 88 G HA2 -0.187 3.773 3.960 0.000 0.000 0.197 88 G HA3 -0.187 3.773 3.960 0.000 0.000 0.197 88 G C 0.105 174.962 174.900 -0.072 0.000 0.997 88 G CA -0.208 44.876 45.100 -0.027 0.000 0.658 88 G HN 0.330 nan 8.290 nan 0.000 0.513 89 M N 1.002 120.499 119.600 -0.171 0.000 2.245 89 M HA 0.529 5.009 4.480 0.000 0.000 0.344 89 M C 0.656 176.808 176.300 -0.247 0.000 1.170 89 M CA 0.945 56.037 55.300 -0.346 0.000 1.135 89 M CB 0.572 32.592 32.600 -0.966 0.000 1.574 89 M HN 0.168 nan 8.290 nan 0.000 0.452 90 M N 2.973 122.524 119.600 -0.081 0.000 2.197 90 M HA 0.248 4.728 4.480 0.000 0.000 0.301 90 M C 0.740 177.173 176.300 0.222 0.000 0.987 90 M CA -0.675 54.623 55.300 -0.002 0.000 0.921 90 M CB 2.104 34.492 32.600 -0.353 0.000 1.569 90 M HN 0.627 nan 8.290 nan 0.000 0.431 91 K N 0.579 121.122 120.400 0.237 0.000 2.152 91 K HA -0.150 4.170 4.320 0.000 0.000 0.206 91 K C 0.680 177.368 176.600 0.147 0.000 1.048 91 K CA 1.656 58.024 56.287 0.136 0.000 0.933 91 K CB -0.091 32.405 32.500 -0.007 0.000 0.721 91 K HN 0.518 nan 8.250 nan 0.000 0.447 92 E N 0.666 120.926 120.200 0.100 0.000 2.331 92 E HA -0.078 4.272 4.350 0.000 0.000 0.199 92 E C 1.252 178.104 176.600 0.419 0.000 1.008 92 E CA 1.027 57.520 56.400 0.155 0.000 0.843 92 E CB -0.285 29.453 29.700 0.063 0.000 0.761 92 E HN 0.459 nan 8.360 nan 0.000 0.507 93 F N -0.185 119.906 119.950 0.236 0.000 2.743 93 F HA 0.176 4.702 4.527 -0.001 0.000 0.297 93 F C 0.751 176.763 175.800 0.354 0.000 1.131 93 F CA -0.607 57.558 58.000 0.275 0.000 1.426 93 F CB 0.407 39.610 39.000 0.338 0.000 1.116 93 F HN -0.101 nan 8.300 nan 0.000 0.583 94 I N 1.952 122.842 120.570 0.534 0.000 2.529 94 I HA 0.010 4.180 4.170 0.000 0.000 0.284 94 I C 0.220 176.473 176.117 0.226 0.000 1.082 94 I CA -0.293 61.244 61.300 0.394 0.000 1.406 94 I CB 0.854 38.932 38.000 0.130 0.000 1.405 94 I HN -0.094 nan 8.210 nan 0.000 0.548 95 L N 5.297 126.630 121.223 0.183 0.000 2.452 95 L HA 0.183 4.524 4.340 0.000 0.000 0.267 95 L C 0.877 177.791 176.870 0.073 0.000 1.188 95 L CA -0.263 54.643 54.840 0.110 0.000 0.821 95 L CB 0.576 42.687 42.059 0.087 0.000 1.102 95 L HN 0.678 nan 8.230 nan 0.000 0.470 96 T N -3.165 111.421 114.554 0.052 0.000 2.881 96 T HA 0.128 4.478 4.350 0.000 0.000 0.278 96 T C 0.730 175.444 174.700 0.023 0.000 0.982 96 T CA -0.863 61.255 62.100 0.030 0.000 0.989 96 T CB 1.253 70.135 68.868 0.024 0.000 1.058 96 T HN 0.484 nan 8.240 nan 0.000 0.529 97 D N 0.600 121.008 120.400 0.012 0.000 2.123 97 D HA -0.097 4.543 4.640 0.000 0.000 0.196 97 D C 1.915 178.223 176.300 0.012 0.000 0.992 97 D CA 1.416 55.422 54.000 0.010 0.000 0.833 97 D CB -0.094 40.708 40.800 0.002 0.000 0.954 97 D HN 0.703 nan 8.370 nan 0.000 0.455 98 E N 0.991 121.197 120.200 0.011 0.000 2.110 98 E HA -0.132 4.219 4.350 0.000 0.000 0.193 98 E C 2.000 178.609 176.600 0.015 0.000 0.988 98 E CA 0.753 57.159 56.400 0.011 0.000 0.804 98 E CB -0.150 29.556 29.700 0.010 0.000 0.745 98 E HN 0.411 nan 8.360 nan 0.000 0.458 99 E N 0.115 120.327 120.200 0.020 0.000 2.106 99 E HA -0.133 4.217 4.350 0.000 0.000 0.192 99 E C 2.029 178.642 176.600 0.022 0.000 0.984 99 E CA 1.136 57.550 56.400 0.023 0.000 0.806 99 E CB 0.055 29.774 29.700 0.032 0.000 0.750 99 E HN 0.093 nan 8.360 nan 0.000 0.458 100 V N 1.190 121.118 119.914 0.024 0.000 2.307 100 V HA -0.241 3.879 4.120 0.000 0.000 0.245 100 V C 2.363 178.467 176.094 0.017 0.000 1.045 100 V CA 1.463 63.776 62.300 0.023 0.000 1.024 100 V CB -0.498 31.340 31.823 0.025 0.000 0.651 100 V HN 0.204 nan 8.190 nan 0.000 0.449 101 Q N 0.600 120.409 119.800 0.014 0.000 1.993 101 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 101 Q C 2.657 178.663 176.000 0.009 0.000 0.984 101 Q CA 2.777 58.587 55.803 0.010 0.000 0.837 101 Q CB -0.681 28.062 28.738 0.008 0.000 0.902 101 Q HN 0.683 nan 8.270 nan 0.000 0.423 102 R N 1.550 122.056 120.500 0.010 0.000 2.139 102 R HA -0.163 4.177 4.340 0.000 0.000 0.243 102 R C 1.989 178.293 176.300 0.008 0.000 1.145 102 R CA 2.123 58.228 56.100 0.008 0.000 0.976 102 R CB -0.912 29.393 30.300 0.008 0.000 0.866 102 R HN 0.331 nan 8.270 nan 0.000 0.449 103 K N -0.429 119.977 120.400 0.010 0.000 2.167 103 K HA -0.019 4.301 4.320 0.000 0.000 0.203 103 K C 2.446 179.051 176.600 0.009 0.000 1.052 103 K CA 0.845 57.137 56.287 0.009 0.000 0.956 103 K CB -0.001 32.506 32.500 0.012 0.000 0.735 103 K HN 0.443 nan 8.250 nan 0.000 0.451 104 R N 0.606 121.112 120.500 0.010 0.000 2.075 104 R HA -0.114 4.226 4.340 0.000 0.000 0.232 104 R C 2.043 178.347 176.300 0.007 0.000 1.126 104 R CA 1.640 57.746 56.100 0.009 0.000 0.963 104 R CB -0.094 30.211 30.300 0.010 0.000 0.858 104 R HN 0.240 nan 8.270 nan 0.000 0.435 105 E N -0.272 119.932 120.200 0.006 0.000 2.160 105 E HA -0.173 4.178 4.350 0.000 0.000 0.195 105 E C 1.609 178.211 176.600 0.004 0.000 0.991 105 E CA 1.076 57.478 56.400 0.005 0.000 0.810 105 E CB 0.125 29.828 29.700 0.005 0.000 0.742 105 E HN 0.141 nan 8.360 nan 0.000 0.466 106 M N -0.734 118.869 119.600 0.004 0.000 2.476 106 M HA 0.045 4.525 4.480 0.000 0.000 0.262 106 M C 2.346 178.648 176.300 0.002 0.000 1.111 106 M CA 0.504 55.806 55.300 0.003 0.000 1.127 106 M CB -0.436 32.165 32.600 0.002 0.000 1.376 106 M HN 0.249 nan 8.290 nan 0.000 0.465 107 I N -1.077 119.495 120.570 0.003 0.000 2.703 107 I HA 0.232 4.402 4.170 0.000 0.000 0.259 107 I C 1.854 177.973 176.117 0.004 0.000 1.151 107 I CA 1.131 62.433 61.300 0.003 0.000 1.470 107 I CB -1.588 36.415 38.000 0.005 0.000 1.112 107 I HN 0.197 nan 8.210 nan 0.000 0.437 108 L N -0.149 121.076 121.223 0.004 0.000 2.968 108 L HA 0.596 4.937 4.340 0.000 0.000 0.235 108 L C 1.159 178.031 176.870 0.003 0.000 1.323 108 L CA 0.664 55.507 54.840 0.004 0.000 1.159 108 L CB -1.189 40.873 42.059 0.004 0.000 1.523 108 L HN 0.599 nan 8.230 nan 0.000 0.468 109 K N -0.530 119.872 120.400 0.002 0.000 2.637 109 K HA 0.421 4.742 4.320 0.000 0.000 0.184 109 K C 0.328 176.929 176.600 0.001 0.000 1.200 109 K CA 0.760 57.048 56.287 0.002 0.000 1.122 109 K CB 0.720 33.221 32.500 0.002 0.000 0.926 109 K HN 0.665 nan 8.250 nan 0.000 0.535 110 R N 0.000 120.501 120.500 0.002 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.101 56.100 0.001 0.000 0.921 110 R CB 0.000 30.300 30.300 0.001 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535