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 2qbd_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 K N -0.467 119.935 120.400 0.003 0.000 6.958 2 K HA -0.142 4.178 4.320 -0.000 0.000 0.778 2 K C 0.374 176.973 176.600 -0.001 0.000 2.415 2 K CA 0.921 57.208 56.287 -0.000 0.000 1.749 2 K CB -0.490 32.007 32.500 -0.005 0.000 2.102 2 K HN 0.649 nan 8.250 nan 0.000 0.285 3 Q N 1.803 121.603 119.800 -0.000 0.000 1.967 3 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 3 Q C 2.016 178.015 176.000 -0.003 0.000 0.985 3 Q CA 2.754 58.557 55.803 -0.000 0.000 0.839 3 Q CB -0.218 28.521 28.738 0.001 0.000 0.906 3 Q HN 0.804 nan 8.270 nan 0.000 0.423 4 S N -0.293 115.405 115.700 -0.004 0.000 2.369 4 S HA -0.276 4.194 4.470 -0.000 0.000 0.225 4 S C 1.945 176.539 174.600 -0.010 0.000 1.043 4 S CA 1.822 60.018 58.200 -0.006 0.000 1.074 4 S CB -0.552 62.644 63.200 -0.007 0.000 0.962 4 S HN 0.264 nan 8.310 nan 0.000 0.433 5 M N 1.857 121.450 119.600 -0.012 0.000 2.082 5 M HA -0.034 4.446 4.480 -0.000 0.000 0.258 5 M C 2.279 178.568 176.300 -0.018 0.000 1.069 5 M CA 1.688 56.977 55.300 -0.018 0.000 1.102 5 M CB -1.297 31.291 32.600 -0.020 0.000 1.336 5 M HN 0.427 nan 8.290 nan 0.000 0.404 6 K N -0.501 119.892 120.400 -0.011 0.000 2.113 6 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 6 K C 1.971 178.566 176.600 -0.009 0.000 1.047 6 K CA 1.574 57.856 56.287 -0.008 0.000 0.928 6 K CB -0.197 32.303 32.500 -0.000 0.000 0.716 6 K HN 0.349 nan 8.250 nan 0.000 0.446 7 A N 1.315 124.130 122.820 -0.008 0.000 1.898 7 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 7 A C 1.984 179.561 177.584 -0.012 0.000 1.181 7 A CA 1.123 53.156 52.037 -0.007 0.000 0.620 7 A CB -0.376 18.621 19.000 -0.005 0.000 0.819 7 A HN 0.213 nan 8.150 nan 0.000 0.442 8 R N -0.692 119.798 120.500 -0.017 0.000 2.133 8 R HA -0.258 4.082 4.340 -0.000 0.000 0.245 8 R C 2.236 178.519 176.300 -0.028 0.000 1.137 8 R CA 1.952 58.038 56.100 -0.023 0.000 0.947 8 R CB -0.377 29.906 30.300 -0.028 0.000 0.865 8 R HN 0.639 nan 8.270 nan 0.000 0.437 9 E N 0.288 120.471 120.200 -0.030 0.000 2.086 9 E HA -0.186 4.164 4.350 -0.000 0.000 0.200 9 E C 1.864 178.447 176.600 -0.027 0.000 1.012 9 E CA 1.781 58.160 56.400 -0.035 0.000 0.812 9 E CB -0.172 29.509 29.700 -0.032 0.000 0.743 9 E HN 0.128 nan 8.360 nan 0.000 0.453 10 V N 1.292 121.196 119.914 -0.017 0.000 2.287 10 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 10 V C 2.297 178.384 176.094 -0.010 0.000 1.053 10 V CA 2.218 64.512 62.300 -0.010 0.000 1.027 10 V CB -0.685 31.136 31.823 -0.003 0.000 0.646 10 V HN 0.233 nan 8.190 nan 0.000 0.447 11 K N 0.578 120.971 120.400 -0.012 0.000 2.034 11 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 11 K C 2.181 178.771 176.600 -0.016 0.000 1.051 11 K CA 1.734 58.015 56.287 -0.009 0.000 0.931 11 K CB -0.666 31.826 32.500 -0.012 0.000 0.715 11 K HN 0.451 nan 8.250 nan 0.000 0.446 12 R N 0.627 121.108 120.500 -0.032 0.000 2.083 12 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 12 R C 2.455 178.730 176.300 -0.042 0.000 1.137 12 R CA 1.351 57.420 56.100 -0.051 0.000 0.951 12 R CB -0.642 29.618 30.300 -0.066 0.000 0.851 12 R HN -0.023 nan 8.270 nan 0.000 0.434 13 V N 1.096 120.992 119.914 -0.029 0.000 2.392 13 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 13 V C 2.419 178.512 176.094 -0.002 0.000 1.059 13 V CA 2.001 64.291 62.300 -0.017 0.000 1.051 13 V CB -0.794 31.023 31.823 -0.010 0.000 0.658 13 V HN 0.436 nan 8.190 nan 0.000 0.455 14 A N -0.003 122.820 122.820 0.004 0.000 1.832 14 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 14 A C 2.202 179.811 177.584 0.042 0.000 1.200 14 A CA 1.755 53.803 52.037 0.018 0.000 0.610 14 A CB -0.648 18.363 19.000 0.019 0.000 0.842 14 A HN 0.448 nan 8.150 nan 0.000 0.444 15 L N -0.557 120.701 121.223 0.058 0.000 2.043 15 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 15 L C 3.119 180.061 176.870 0.121 0.000 1.075 15 L CA 1.266 56.185 54.840 0.133 0.000 0.752 15 L CB -0.820 41.276 42.059 0.060 0.000 0.891 15 L HN 0.494 nan 8.230 nan 0.000 0.432 16 A N -0.158 122.670 122.820 0.013 0.000 1.927 16 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 16 A C 1.996 179.638 177.584 0.098 0.000 1.185 16 A CA 2.372 54.406 52.037 -0.004 0.000 0.639 16 A CB -0.513 18.468 19.000 -0.031 0.000 0.820 16 A HN 0.462 nan 8.150 nan 0.000 0.451 17 D N -1.070 119.375 120.400 0.075 0.000 2.216 17 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 17 D C 1.914 178.249 176.300 0.059 0.000 0.960 17 D CA 0.924 54.965 54.000 0.068 0.000 0.861 17 D CB -0.177 40.643 40.800 0.033 0.000 0.985 17 D HN 0.463 nan 8.370 nan 0.000 0.493 18 K N 0.027 120.451 120.400 0.040 0.000 2.034 18 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 18 K C 1.617 178.101 176.600 -0.192 0.000 1.051 18 K CA 1.592 57.822 56.287 -0.095 0.000 0.931 18 K CB -0.028 32.414 32.500 -0.096 0.000 0.715 18 K HN 0.223 nan 8.250 nan 0.000 0.446 19 Y N -1.743 118.624 120.300 0.112 0.000 2.680 19 Y HA 0.092 4.642 4.550 -0.000 0.000 0.217 19 Y C 1.937 177.968 175.900 0.218 0.000 1.016 19 Y CA -0.293 57.905 58.100 0.164 0.000 1.430 19 Y CB -0.899 37.700 38.460 0.232 0.000 1.168 19 Y HN -0.217 nan 8.280 nan 0.000 0.486 20 F N 1.089 121.166 119.950 0.212 0.000 2.094 20 F HA -0.403 4.124 4.527 -0.000 0.000 0.296 20 F C 2.494 178.334 175.800 0.066 0.000 1.070 20 F CA 1.593 59.656 58.000 0.104 0.000 1.255 20 F CB -1.334 37.709 39.000 0.073 0.000 1.000 20 F HN 0.183 nan 8.300 nan 0.000 0.490 21 A N -0.904 122.063 122.820 0.244 0.000 2.042 21 A HA -0.271 4.048 4.320 -0.000 0.000 0.222 21 A C 2.073 179.701 177.584 0.073 0.000 1.167 21 A CA 2.449 54.562 52.037 0.126 0.000 0.649 21 A CB -0.500 18.552 19.000 0.087 0.000 0.809 21 A HN 0.573 nan 8.150 nan 0.000 0.457 22 K N -2.585 117.856 120.400 0.069 0.000 2.443 22 K HA 0.192 4.512 4.320 -0.000 0.000 0.200 22 K C 2.010 178.612 176.600 0.004 0.000 1.278 22 K CA 0.031 56.334 56.287 0.026 0.000 0.925 22 K CB 0.197 32.707 32.500 0.016 0.000 1.225 22 K HN 0.203 nan 8.250 nan 0.000 0.514 23 R N 1.216 121.724 120.500 0.014 0.000 2.119 23 R HA 0.146 4.486 4.340 -0.000 0.000 0.222 23 R C 2.227 178.402 176.300 -0.208 0.000 1.088 23 R CA 0.974 57.042 56.100 -0.053 0.000 0.984 23 R CB -0.200 30.108 30.300 0.014 0.000 0.884 23 R HN 0.121 nan 8.270 nan 0.000 0.447 24 A N 1.730 124.368 122.820 -0.303 0.000 2.131 24 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 24 A C 1.720 179.183 177.584 -0.202 0.000 1.158 24 A CA 1.287 53.048 52.037 -0.460 0.000 0.665 24 A CB -0.311 18.538 19.000 -0.253 0.000 0.795 24 A HN 0.371 nan 8.150 nan 0.000 0.460 25 E N -0.316 119.816 120.200 -0.113 0.000 2.077 25 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 25 E C 1.951 178.507 176.600 -0.073 0.000 0.989 25 E CA 1.058 57.418 56.400 -0.066 0.000 0.800 25 E CB -0.442 29.234 29.700 -0.040 0.000 0.746 25 E HN 0.727 nan 8.360 nan 0.000 0.452 26 L N 2.053 123.222 121.223 -0.090 0.000 2.030 26 L HA -0.376 3.964 4.340 -0.000 0.000 0.222 26 L C 2.204 179.037 176.870 -0.060 0.000 1.082 26 L CA 2.569 57.365 54.840 -0.073 0.000 0.785 26 L CB -0.296 41.715 42.059 -0.079 0.000 0.895 26 L HN 0.018 nan 8.230 nan 0.000 0.439 27 K N 0.911 121.261 120.400 -0.083 0.000 2.032 27 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 27 K C 1.920 178.503 176.600 -0.028 0.000 1.048 27 K CA 1.656 57.913 56.287 -0.050 0.000 0.927 27 K CB -1.261 31.199 32.500 -0.067 0.000 0.712 27 K HN 0.372 nan 8.250 nan 0.000 0.441 28 A N 0.343 123.143 122.820 -0.034 0.000 2.216 28 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 28 A C 1.706 179.278 177.584 -0.020 0.000 1.160 28 A CA 0.953 52.978 52.037 -0.020 0.000 0.725 28 A CB -0.734 18.255 19.000 -0.018 0.000 0.784 28 A HN 0.378 nan 8.150 nan 0.000 0.472 29 I N -1.783 118.771 120.570 -0.027 0.000 4.728 29 I HA 0.092 4.262 4.170 -0.000 0.000 0.233 29 I C 1.832 177.931 176.117 -0.030 0.000 1.004 29 I CA 0.015 61.295 61.300 -0.032 0.000 1.677 29 I CB -0.465 37.510 38.000 -0.042 0.000 1.509 29 I HN 0.114 nan 8.210 nan 0.000 0.463 30 I N 1.036 121.587 120.570 -0.033 0.000 2.090 30 I HA -0.232 3.938 4.170 -0.000 0.000 0.236 30 I C 2.463 178.604 176.117 0.040 0.000 1.064 30 I CA 1.595 62.880 61.300 -0.025 0.000 1.324 30 I CB -0.795 37.190 38.000 -0.025 0.000 1.044 30 I HN 0.127 nan 8.210 nan 0.000 0.399 31 S N -0.283 115.450 115.700 0.055 0.000 2.493 31 S HA -0.133 4.337 4.470 -0.000 0.000 0.243 31 S C 0.799 175.426 174.600 0.044 0.000 0.991 31 S CA 0.599 58.841 58.200 0.069 0.000 0.957 31 S CB -0.779 62.447 63.200 0.043 0.000 0.756 31 S HN 0.486 nan 8.310 nan 0.000 0.521 32 D N 0.906 121.320 120.400 0.023 0.000 2.377 32 D HA 0.092 4.732 4.640 -0.000 0.000 0.245 32 D C -0.062 176.250 176.300 0.019 0.000 1.196 32 D CA -0.408 53.600 54.000 0.014 0.000 0.962 32 D CB 0.686 41.486 40.800 -0.000 0.000 1.127 32 D HN -0.097 nan 8.370 nan 0.000 0.471 33 V N 3.502 123.424 119.914 0.014 0.000 2.356 33 V HA 0.131 4.251 4.120 -0.000 0.000 0.244 33 V C 0.183 176.281 176.094 0.007 0.000 1.120 33 V CA 0.357 62.666 62.300 0.015 0.000 1.181 33 V CB -1.129 30.701 31.823 0.011 0.000 1.244 33 V HN 0.430 nan 8.190 nan 0.000 0.487 34 N N 1.930 120.634 118.700 0.007 0.000 3.067 34 N HA 0.785 5.525 4.740 -0.000 0.000 0.213 34 N C 0.007 175.510 175.510 -0.012 0.000 1.522 34 N CA 0.334 53.376 53.050 -0.012 0.000 1.273 34 N CB 0.529 38.996 38.487 -0.033 0.000 0.931 34 N HN 0.680 nan 8.380 nan 0.000 0.799 41 W N 5.245 126.538 121.300 -0.012 0.000 2.485 41 W HA 0.093 4.753 4.660 -0.000 0.000 0.315 41 W C 0.896 177.408 176.519 -0.011 0.000 1.304 41 W CA 0.055 57.394 57.345 -0.012 0.000 1.345 41 W CB 0.586 30.038 29.460 -0.013 0.000 1.368 41 W HN 0.499 nan 8.180 nan 0.000 0.497 42 N N 4.312 122.798 118.700 -0.356 0.000 2.069 42 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 42 N C 1.762 177.096 175.510 -0.293 0.000 1.031 42 N CA 2.159 55.033 53.050 -0.294 0.000 0.852 42 N CB -0.117 38.178 38.487 -0.320 0.000 1.018 42 N HN 0.550 nan 8.380 nan 0.000 0.423 43 A N 1.215 123.698 122.820 -0.562 0.000 1.859 43 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 43 A C 2.653 180.257 177.584 0.034 0.000 1.198 43 A CA 1.998 53.890 52.037 -0.243 0.000 0.629 43 A CB -1.197 17.691 19.000 -0.186 0.000 0.830 43 A HN 0.195 nan 8.150 nan 0.000 0.446 44 V N -0.287 119.800 119.914 0.289 0.000 2.252 44 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 44 V C 2.572 178.730 176.094 0.107 0.000 1.056 44 V CA 2.259 64.718 62.300 0.265 0.000 1.022 44 V CB -0.672 31.359 31.823 0.348 0.000 0.641 44 V HN 0.644 nan 8.190 nan 0.000 0.445 45 L N -0.256 121.012 121.223 0.075 0.000 2.131 45 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 45 L C 2.162 179.036 176.870 0.007 0.000 1.092 45 L CA 1.627 56.484 54.840 0.028 0.000 0.759 45 L CB -0.335 41.733 42.059 0.016 0.000 0.903 45 L HN 0.158 nan 8.230 nan 0.000 0.435 46 K N -0.145 120.249 120.400 -0.009 0.000 2.569 46 K HA 0.009 4.329 4.320 -0.000 0.000 0.193 46 K C 1.182 177.782 176.600 0.001 0.000 1.026 46 K CA 0.625 56.902 56.287 -0.017 0.000 1.093 46 K CB 0.175 32.648 32.500 -0.044 0.000 0.849 46 K HN 0.435 nan 8.250 nan 0.000 0.509 47 L N -0.610 120.622 121.223 0.016 0.000 2.860 47 L HA -0.038 4.302 4.340 -0.000 0.000 0.251 47 L C 1.756 178.636 176.870 0.016 0.000 1.041 47 L CA 0.264 55.116 54.840 0.021 0.000 0.985 47 L CB 0.132 42.213 42.059 0.037 0.000 1.656 47 L HN -0.068 nan 8.230 nan 0.000 0.526 48 Q N 0.459 120.265 119.800 0.010 0.000 2.449 48 Q HA -0.054 4.286 4.340 -0.000 0.000 0.214 48 Q C -0.147 175.864 176.000 0.018 0.000 0.986 48 Q CA 1.493 57.287 55.803 -0.016 0.000 0.893 48 Q CB -0.958 27.748 28.738 -0.052 0.000 0.940 48 Q HN 0.343 nan 8.270 nan 0.000 0.477 49 T N 1.319 115.889 114.554 0.027 0.000 2.743 49 T HA 0.544 4.894 4.350 -0.000 0.000 0.292 49 T C 0.365 175.072 174.700 0.013 0.000 0.972 49 T CA -0.101 62.023 62.100 0.039 0.000 0.967 49 T CB 1.037 69.921 68.868 0.027 0.000 0.926 49 T HN 0.507 nan 8.240 nan 0.000 0.459 50 L N 2.103 123.327 121.223 0.000 0.000 1.998 50 L HA 0.269 4.609 4.340 -0.000 0.000 0.230 50 L C -1.137 175.672 176.870 -0.101 0.000 1.211 50 L CA -0.616 54.197 54.840 -0.044 0.000 1.390 50 L CB -0.905 41.124 42.059 -0.049 0.000 2.641 50 L HN 0.380 nan 8.230 nan 0.000 0.506 51 P HA 0.028 nan 4.420 nan 0.000 0.216 51 P C 1.106 178.304 177.300 -0.169 0.000 1.156 51 P CA 1.543 64.490 63.100 -0.254 0.000 0.855 51 P CB 0.291 31.767 31.700 -0.374 0.000 0.786 52 R N 0.032 120.457 120.500 -0.125 0.000 1.619 52 R HA -0.246 4.094 4.340 -0.000 0.000 0.059 52 R C 1.262 177.439 176.300 -0.206 0.000 0.951 52 R CA 2.438 58.464 56.100 -0.124 0.000 1.904 52 R CB -2.484 27.765 30.300 -0.084 0.000 0.286 52 R HN 0.081 nan 8.270 nan 0.000 0.719 53 D N -0.109 120.189 120.400 -0.170 0.000 2.411 53 D HA 0.013 4.652 4.640 -0.000 0.000 0.226 53 D C 1.332 177.488 176.300 -0.239 0.000 0.988 53 D CA 1.337 55.238 54.000 -0.165 0.000 0.938 53 D CB -0.134 40.604 40.800 -0.104 0.000 0.883 53 D HN 0.365 nan 8.370 nan 0.000 0.525 54 S N -1.170 114.309 115.700 -0.369 0.000 2.527 54 S HA 0.048 4.518 4.470 -0.000 0.000 0.222 54 S C 0.774 174.754 174.600 -1.034 0.000 0.985 54 S CA -0.140 57.746 58.200 -0.523 0.000 0.921 54 S CB 0.037 62.974 63.200 -0.438 0.000 0.772 54 S HN 0.027 nan 8.310 nan 0.000 0.529 55 S N 3.289 118.406 115.700 -0.971 0.000 2.537 55 S HA 0.144 4.614 4.470 -0.000 0.000 0.286 55 S C -1.493 172.894 174.600 -0.355 0.000 1.299 55 S CA -0.839 56.894 58.200 -0.779 0.000 1.067 55 S CB 1.148 64.145 63.200 -0.340 0.000 0.864 55 S HN 0.439 nan 8.310 nan 0.000 0.494 56 P HA 0.037 nan 4.420 nan 0.000 0.242 56 P C 0.032 177.301 177.300 -0.052 0.000 1.197 56 P CA 0.380 63.439 63.100 -0.067 0.000 0.765 56 P CB 0.125 31.842 31.700 0.028 0.000 0.936 57 S N -0.245 115.421 115.700 -0.057 0.000 2.573 57 S HA 0.280 4.749 4.470 -0.000 0.000 0.244 57 S C 1.224 175.787 174.600 -0.062 0.000 0.984 57 S CA -0.357 57.817 58.200 -0.043 0.000 1.001 57 S CB -0.085 63.106 63.200 -0.015 0.000 0.788 57 S HN 0.184 nan 8.310 nan 0.000 0.456 58 R N 0.307 120.757 120.500 -0.083 0.000 2.476 58 R HA 0.247 4.587 4.340 -0.000 0.000 0.276 58 R C 0.133 176.383 176.300 -0.084 0.000 0.941 58 R CA -0.041 56.009 56.100 -0.084 0.000 1.088 58 R CB 0.376 30.616 30.300 -0.101 0.000 1.216 58 R HN 0.320 nan 8.270 nan 0.000 0.533 59 Q N 0.960 120.708 119.800 -0.086 0.000 2.394 59 Q HA 0.071 4.411 4.340 -0.000 0.000 0.248 59 Q C 0.583 176.513 176.000 -0.117 0.000 0.992 59 Q CA 0.397 56.143 55.803 -0.094 0.000 0.888 59 Q CB 0.819 29.503 28.738 -0.090 0.000 1.257 59 Q HN 0.192 nan 8.270 nan 0.000 0.462 60 R N 1.340 121.758 120.500 -0.136 0.000 2.616 60 R HA 0.274 4.614 4.340 -0.000 0.000 0.427 60 R C 0.110 176.261 176.300 -0.248 0.000 1.030 60 R CA 0.117 56.114 56.100 -0.171 0.000 1.133 60 R CB -0.193 30.026 30.300 -0.135 0.000 1.444 60 R HN 0.834 nan 8.270 nan 0.000 0.578 61 N N 1.356 119.886 118.700 -0.283 0.000 3.535 61 N HA -0.365 4.375 4.740 -0.000 0.000 0.197 61 N C -0.954 174.459 175.510 -0.160 0.000 0.207 61 N CA 2.310 55.130 53.050 -0.383 0.000 2.472 61 N CB -0.772 37.022 38.487 -1.155 0.000 1.267 61 N HN 0.418 nan 8.380 nan 0.000 0.388 62 R N -1.264 119.157 120.500 -0.131 0.000 3.286 62 R HA -0.174 4.166 4.340 -0.000 0.000 0.524 62 R C -0.567 175.846 176.300 0.188 0.000 0.855 62 R CA 0.569 56.688 56.100 0.033 0.000 1.580 62 R CB -1.210 29.090 30.300 0.001 0.000 2.083 62 R HN 0.652 nan 8.270 nan 0.000 0.541 63 C N 2.295 121.704 119.300 0.180 0.000 2.638 63 C HA 0.103 4.563 4.460 -0.000 0.000 0.410 63 C C 2.042 177.113 174.990 0.133 0.000 1.404 63 C CA 0.118 59.244 59.018 0.181 0.000 1.651 63 C CB -0.108 27.701 27.740 0.115 0.000 2.495 63 C HN 0.770 nan 8.230 nan 0.000 0.606 64 R N 2.672 123.261 120.500 0.149 0.000 2.303 64 R HA -0.114 4.226 4.340 -0.000 0.000 0.225 64 R C 1.845 178.185 176.300 0.067 0.000 1.114 64 R CA 1.804 57.967 56.100 0.105 0.000 1.007 64 R CB -0.149 30.214 30.300 0.104 0.000 0.861 64 R HN 0.928 nan 8.270 nan 0.000 0.471 65 Q N -2.275 117.562 119.800 0.062 0.000 2.514 65 Q HA 0.057 4.397 4.340 -0.000 0.000 0.191 65 Q C 1.761 177.784 176.000 0.038 0.000 0.968 65 Q CA 1.254 57.082 55.803 0.041 0.000 0.852 65 Q CB 0.349 29.106 28.738 0.032 0.000 1.051 65 Q HN 0.354 nan 8.270 nan 0.000 0.604 66 T N -2.973 111.606 114.554 0.041 0.000 2.770 66 T HA 0.178 4.528 4.350 -0.000 0.000 0.263 66 T C 1.368 176.092 174.700 0.039 0.000 1.039 66 T CA 0.942 63.064 62.100 0.036 0.000 1.142 66 T CB -0.155 68.735 68.868 0.037 0.000 0.868 66 T HN 0.601 nan 8.240 nan 0.000 0.435 67 G N 1.150 109.983 108.800 0.055 0.000 2.175 67 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.182 67 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.182 67 G C 0.129 175.056 174.900 0.046 0.000 1.003 67 G CA -0.149 44.980 45.100 0.048 0.000 0.666 67 G HN 0.704 nan 8.290 nan 0.000 0.506 68 R N 1.634 122.172 120.500 0.064 0.000 2.513 68 R HA 0.163 4.503 4.340 -0.000 0.000 0.333 68 R C -0.106 176.233 176.300 0.065 0.000 0.925 68 R CA -0.296 55.843 56.100 0.065 0.000 1.072 68 R CB 0.637 30.992 30.300 0.091 0.000 0.914 68 R HN 0.197 nan 8.270 nan 0.000 0.408 69 P HA -0.215 nan 4.420 nan 0.000 0.214 69 P C 0.417 177.685 177.300 -0.054 0.000 1.163 69 P CA 1.389 64.433 63.100 -0.093 0.000 0.883 69 P CB -0.017 31.555 31.700 -0.213 0.000 0.788 70 H N 0.716 119.815 119.070 0.050 0.000 3.646 70 H HA 0.025 4.581 4.556 -0.000 0.000 0.305 70 H C 1.205 176.606 175.328 0.121 0.000 0.977 70 H CA 1.489 57.575 56.048 0.064 0.000 1.014 70 H CB -1.392 28.400 29.762 0.050 0.000 1.774 70 H HN 0.095 nan 8.280 nan 0.000 1.075 71 G N 0.832 109.801 108.800 0.281 0.000 2.420 71 G HA2 0.032 3.992 3.960 -0.000 0.000 0.273 71 G HA3 0.032 3.992 3.960 -0.000 0.000 0.273 71 G C -0.627 174.437 174.900 0.273 0.000 0.671 71 G CA 0.546 45.770 45.100 0.208 0.000 1.054 71 G HN 0.303 nan 8.290 nan 0.000 0.295 72 F N 2.085 122.086 119.950 0.085 0.000 2.685 72 F HA 0.749 5.276 4.527 -0.000 0.000 0.315 72 F C -1.058 174.794 175.800 0.087 0.000 1.126 72 F CA -1.366 56.681 58.000 0.079 0.000 0.950 72 F CB 1.710 40.746 39.000 0.059 0.000 1.360 72 F HN 0.292 nan 8.300 nan 0.000 0.469 73 L N 4.958 125.591 121.223 -0.983 0.000 2.680 73 L HA 0.320 4.660 4.340 -0.000 0.000 0.260 73 L C 0.551 176.938 176.870 -0.805 0.000 0.975 73 L CA -0.852 53.669 54.840 -0.532 0.000 0.920 73 L CB 1.774 43.751 42.059 -0.137 0.000 1.234 73 L HN 0.676 nan 8.230 nan 0.000 0.429 74 R N 1.135 121.471 120.500 -0.274 0.000 2.159 74 R HA -0.259 4.081 4.340 -0.000 0.000 0.249 74 R C 1.779 177.950 176.300 -0.216 0.000 1.136 74 R CA 2.008 58.102 56.100 -0.010 0.000 0.951 74 R CB -0.348 30.003 30.300 0.085 0.000 0.876 74 R HN 0.493 nan 8.270 nan 0.000 0.440 75 K N 0.582 120.758 120.400 -0.373 0.000 1.990 75 K HA -0.184 4.136 4.320 -0.000 0.000 0.225 75 K C 2.065 178.350 176.600 -0.526 0.000 1.053 75 K CA 2.282 58.225 56.287 -0.573 0.000 0.982 75 K CB -0.784 31.083 32.500 -1.055 0.000 0.734 75 K HN 0.209 nan 8.250 nan 0.000 0.448 76 F N -0.822 119.040 119.950 -0.148 0.000 2.456 76 F HA 0.210 4.737 4.527 -0.000 0.000 0.298 76 F C 1.695 177.400 175.800 -0.159 0.000 1.104 76 F CA 0.474 58.396 58.000 -0.131 0.000 1.435 76 F CB -0.315 38.611 39.000 -0.123 0.000 1.078 76 F HN 0.414 nan 8.300 nan 0.000 0.546 77 G N 0.889 109.575 108.800 -0.190 0.000 2.153 77 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 77 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 77 G C -0.384 174.448 174.900 -0.113 0.000 0.994 77 G CA -0.035 44.948 45.100 -0.195 0.000 0.698 77 G HN 0.206 nan 8.290 nan 0.000 0.521 78 L N 0.726 121.854 121.223 -0.158 0.000 2.354 78 L HA 0.734 5.074 4.340 -0.000 0.000 0.264 78 L C 1.090 177.928 176.870 -0.053 0.000 1.008 78 L CA -0.252 54.568 54.840 -0.033 0.000 0.819 78 L CB 1.824 43.885 42.059 0.004 0.000 1.339 78 L HN 0.450 nan 8.230 nan 0.000 0.420 79 S N 0.899 116.629 115.700 0.050 0.000 2.569 79 S HA 0.064 4.534 4.470 -0.000 0.000 0.274 79 S C 1.269 175.888 174.600 0.033 0.000 1.353 79 S CA 0.219 58.467 58.200 0.081 0.000 1.023 79 S CB 0.236 63.496 63.200 0.101 0.000 0.876 79 S HN 0.737 nan 8.310 nan 0.000 0.540 80 R N 1.059 121.589 120.500 0.051 0.000 2.170 80 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 80 R C 1.691 177.993 176.300 0.003 0.000 1.145 80 R CA 1.966 58.084 56.100 0.029 0.000 0.984 80 R CB -0.837 29.492 30.300 0.047 0.000 0.869 80 R HN 0.745 nan 8.270 nan 0.000 0.455 81 I N 0.963 121.541 120.570 0.013 0.000 2.162 81 I HA -0.181 3.989 4.170 -0.000 0.000 0.238 81 I C 1.862 177.966 176.117 -0.021 0.000 1.076 81 I CA 1.060 62.360 61.300 -0.000 0.000 1.353 81 I CB -0.313 37.696 38.000 0.014 0.000 1.063 81 I HN 0.074 nan 8.210 nan 0.000 0.408 82 K N 0.944 121.335 120.400 -0.016 0.000 2.152 82 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 82 K C 2.092 178.646 176.600 -0.076 0.000 1.048 82 K CA 1.038 57.306 56.287 -0.031 0.000 0.933 82 K CB -1.103 31.390 32.500 -0.012 0.000 0.721 82 K HN 0.232 nan 8.250 nan 0.000 0.447 83 V N 1.617 121.468 119.914 -0.106 0.000 2.255 83 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 83 V C 2.719 178.687 176.094 -0.209 0.000 1.051 83 V CA 2.148 64.312 62.300 -0.227 0.000 1.018 83 V CB -0.538 31.135 31.823 -0.250 0.000 0.641 83 V HN 0.358 nan 8.190 nan 0.000 0.445 84 R N 0.157 120.579 120.500 -0.130 0.000 2.088 84 R HA -0.215 4.125 4.340 -0.000 0.000 0.232 84 R C 2.386 178.636 176.300 -0.084 0.000 1.136 84 R CA 2.274 58.316 56.100 -0.098 0.000 0.926 84 R CB -0.404 29.861 30.300 -0.057 0.000 0.837 84 R HN 0.634 nan 8.270 nan 0.000 0.429 85 E N -0.160 120.002 120.200 -0.063 0.000 2.114 85 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 85 E C 1.918 178.484 176.600 -0.058 0.000 1.008 85 E CA 1.550 57.921 56.400 -0.049 0.000 0.810 85 E CB -0.187 29.493 29.700 -0.035 0.000 0.739 85 E HN 0.537 nan 8.360 nan 0.000 0.456 86 A N 1.292 124.065 122.820 -0.079 0.000 1.897 86 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 86 A C 2.400 179.924 177.584 -0.099 0.000 1.181 86 A CA 1.336 53.324 52.037 -0.082 0.000 0.620 86 A CB -0.529 18.415 19.000 -0.094 0.000 0.821 86 A HN 0.280 nan 8.150 nan 0.000 0.443 87 A N -0.403 122.331 122.820 -0.143 0.000 1.883 87 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 87 A C 2.151 179.685 177.584 -0.084 0.000 1.186 87 A CA 2.068 54.018 52.037 -0.144 0.000 0.624 87 A CB -0.536 18.350 19.000 -0.191 0.000 0.822 87 A HN 0.428 nan 8.150 nan 0.000 0.444 88 M N -0.670 118.889 119.600 -0.069 0.000 2.279 88 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 88 M C 1.881 178.159 176.300 -0.035 0.000 1.062 88 M CA 1.175 56.449 55.300 -0.045 0.000 1.099 88 M CB -1.028 31.549 32.600 -0.038 0.000 1.394 88 M HN 0.389 nan 8.290 nan 0.000 0.426 89 R N -0.354 120.122 120.500 -0.039 0.000 2.299 89 R HA 0.138 4.478 4.340 -0.000 0.000 0.197 89 R C 1.218 177.502 176.300 -0.026 0.000 0.971 89 R CA 0.649 56.732 56.100 -0.029 0.000 1.030 89 R CB 0.012 30.295 30.300 -0.027 0.000 0.932 89 R HN 0.580 nan 8.270 nan 0.000 0.477 90 G N 1.499 110.280 108.800 -0.033 0.000 2.159 90 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 90 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 90 G C 0.626 175.511 174.900 -0.025 0.000 0.977 90 G CA 0.381 45.466 45.100 -0.026 0.000 0.652 90 G HN 0.423 nan 8.290 nan 0.000 0.531 91 E N -0.496 119.684 120.200 -0.034 0.000 2.265 91 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 91 E C 1.100 177.685 176.600 -0.025 0.000 0.996 91 E CA 0.666 57.049 56.400 -0.027 0.000 0.832 91 E CB 0.267 29.947 29.700 -0.034 0.000 0.756 91 E HN 0.665 nan 8.360 nan 0.000 0.491 92 I N 3.569 124.111 120.570 -0.046 0.000 2.321 92 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 92 I C -2.122 173.995 176.117 0.000 0.000 0.998 92 I CA -2.378 58.902 61.300 -0.033 0.000 1.227 92 I CB 1.323 39.239 38.000 -0.139 0.000 1.368 92 I HN -0.193 nan 8.210 nan 0.000 0.466 93 P HA 0.129 nan 4.420 nan 0.000 0.275 93 P C 0.783 178.114 177.300 0.051 0.000 1.227 93 P CA 0.279 63.401 63.100 0.036 0.000 0.781 93 P CB 1.350 33.073 31.700 0.038 0.000 0.906 94 G N 1.415 110.237 108.800 0.036 0.000 2.451 94 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 94 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 94 G C 0.057 174.986 174.900 0.047 0.000 1.033 94 G CA 0.401 45.525 45.100 0.040 0.000 0.633 94 G HN 0.607 nan 8.290 nan 0.000 0.537 95 L N 1.350 122.605 121.223 0.053 0.000 2.416 95 L HA 0.668 5.008 4.340 -0.000 0.000 0.272 95 L C 0.374 177.251 176.870 0.012 0.000 1.161 95 L CA 0.816 55.682 54.840 0.043 0.000 0.845 95 L CB 0.817 42.877 42.059 0.002 0.000 1.119 95 L HN 0.714 nan 8.230 nan 0.000 0.464 96 K N 2.436 122.850 120.400 0.023 0.000 2.607 96 K HA 0.383 4.703 4.320 -0.000 0.000 0.287 96 K C -1.163 175.458 176.600 0.036 0.000 0.996 96 K CA -1.059 55.239 56.287 0.018 0.000 0.876 96 K CB 0.793 33.306 32.500 0.022 0.000 1.496 96 K HN 0.074 nan 8.250 nan 0.000 0.415 97 K N 1.421 121.838 120.400 0.028 0.000 2.367 97 K HA 0.082 4.402 4.320 -0.000 0.000 0.275 97 K C -0.311 176.334 176.600 0.074 0.000 1.125 97 K CA 0.492 56.802 56.287 0.039 0.000 1.133 97 K CB -0.046 32.466 32.500 0.019 0.000 0.875 97 K HN 0.659 nan 8.250 nan 0.000 0.467 98 A N 2.801 125.695 122.820 0.124 0.000 2.331 98 A HA 0.429 4.749 4.320 -0.000 0.000 0.283 98 A C -0.075 177.628 177.584 0.199 0.000 1.142 98 A CA -0.377 51.795 52.037 0.226 0.000 0.812 98 A CB 0.337 19.548 19.000 0.352 0.000 1.074 98 A HN 0.654 nan 8.150 nan 0.000 0.497 99 S N 1.297 117.128 115.700 0.218 0.000 2.387 99 S HA 0.465 4.935 4.470 -0.000 0.000 0.211 99 S C -0.796 173.865 174.600 0.101 0.000 1.055 99 S CA -0.749 57.460 58.200 0.015 0.000 1.133 99 S CB -0.765 62.417 63.200 -0.029 0.000 1.235 99 S HN 1.237 nan 8.310 nan 0.000 0.425 100 W N 0.000 121.303 121.300 0.004 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.004 0.000 1.226 100 W CB 0.000 29.463 29.460 0.005 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535