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 1gyo_1_B DATA FIRST_RESID 1 DATA SEQUENCE LDVPCKVVIT APEGEDPHPR FGKVEMSHAK HRNVSCVSCH HMFDGCGDFQ DATA SEQUENCE KCADCHIDRD DRSYERGFYK AWHSESEISC RGCHKAMKAK NEQTGPIGCL DATA SEQUENCE QGCHEA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.821 176.870 -0.082 0.000 1.165 1 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 1 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 2 D N 0.414 120.756 120.400 -0.097 0.000 2.104 2 D HA -0.057 4.580 4.640 -0.005 0.000 0.194 2 D C 0.487 176.648 176.300 -0.232 0.000 0.994 2 D CA 1.703 55.620 54.000 -0.138 0.000 0.830 2 D CB 0.233 40.959 40.800 -0.124 0.000 0.959 2 D HN 0.106 nan 8.370 nan 0.000 0.452 3 V N 2.382 122.145 119.914 -0.252 0.000 2.326 3 V HA 0.264 4.381 4.120 -0.005 0.000 0.281 3 V C -2.285 173.657 176.094 -0.253 0.000 1.015 3 V CA -1.576 60.488 62.300 -0.393 0.000 0.823 3 V CB 1.637 33.164 31.823 -0.494 0.000 1.009 3 V HN -0.080 nan 8.190 nan 0.000 0.436 4 P HA 0.205 nan 4.420 nan 0.000 0.271 4 P C 0.687 178.042 177.300 0.092 0.000 1.216 4 P CA -0.234 62.863 63.100 -0.006 0.000 0.776 4 P CB 0.772 32.504 31.700 0.052 0.000 0.881 5 C N 2.050 121.390 119.300 0.066 0.000 2.440 5 C HA -0.016 4.441 4.460 -0.005 0.000 0.278 5 C C 1.030 176.092 174.990 0.120 0.000 1.295 5 C CA 0.976 60.049 59.018 0.092 0.000 1.738 5 C CB -0.899 26.866 27.740 0.041 0.000 1.987 5 C HN 0.536 nan 8.230 nan 0.000 0.492 6 K N 0.104 120.553 120.400 0.082 0.000 2.371 6 K HA 0.630 4.947 4.320 -0.005 0.000 0.251 6 K C -0.932 175.693 176.600 0.042 0.000 0.934 6 K CA -0.235 56.078 56.287 0.044 0.000 0.798 6 K CB 2.313 34.823 32.500 0.017 0.000 1.204 6 K HN 0.128 nan 8.250 nan 0.000 0.427 7 V N -1.334 118.578 119.914 -0.003 0.000 2.914 7 V HA 0.652 4.769 4.120 -0.005 0.000 0.314 7 V C -0.750 175.322 176.094 -0.036 0.000 1.084 7 V CA -0.888 61.410 62.300 -0.004 0.000 0.963 7 V CB 1.918 33.741 31.823 -0.001 0.000 1.025 7 V HN 0.412 nan 8.190 nan 0.000 0.432 8 V N 4.722 124.623 119.914 -0.022 0.000 2.357 8 V HA 0.507 4.625 4.120 -0.005 0.000 0.284 8 V C -0.059 176.009 176.094 -0.043 0.000 1.018 8 V CA -0.285 61.992 62.300 -0.038 0.000 0.841 8 V CB 1.200 33.012 31.823 -0.018 0.000 0.991 8 V HN 0.780 nan 8.190 nan 0.000 0.437 9 I N 5.304 125.811 120.570 -0.105 0.000 2.331 9 I HA 0.580 4.747 4.170 -0.005 0.000 0.292 9 I C 0.598 176.654 176.117 -0.102 0.000 0.998 9 I CA -0.008 61.201 61.300 -0.151 0.000 1.267 9 I CB 1.758 39.519 38.000 -0.398 0.000 1.386 9 I HN 0.750 nan 8.210 nan 0.000 0.476 10 T N 2.224 116.781 114.554 0.005 0.000 2.888 10 T HA 0.796 5.144 4.350 -0.005 0.000 0.288 10 T C -0.197 174.606 174.700 0.172 0.000 1.063 10 T CA -0.962 61.178 62.100 0.065 0.000 1.010 10 T CB 1.652 70.551 68.868 0.052 0.000 1.214 10 T HN 0.595 nan 8.240 nan 0.000 0.533 11 A N 1.638 124.527 122.820 0.116 0.000 2.386 11 A HA 0.663 4.980 4.320 -0.005 0.000 0.248 11 A C -2.261 175.269 177.584 -0.090 0.000 1.082 11 A CA -1.305 50.691 52.037 -0.069 0.000 0.789 11 A CB -0.957 17.989 19.000 -0.090 0.000 1.025 11 A HN 0.745 nan 8.150 nan 0.000 0.490 12 P HA 0.240 nan 4.420 nan 0.000 0.272 12 P C -0.257 177.006 177.300 -0.061 0.000 1.230 12 P CA -0.326 62.733 63.100 -0.068 0.000 0.788 12 P CB 0.299 31.952 31.700 -0.077 0.000 0.949 13 E N 0.218 120.408 120.200 -0.016 0.000 2.565 13 E HA 0.297 4.644 4.350 -0.005 0.000 0.268 13 E C 1.126 177.715 176.600 -0.019 0.000 1.000 13 E CA 2.056 58.451 56.400 -0.009 0.000 0.964 13 E CB -0.341 29.363 29.700 0.007 0.000 0.955 13 E HN 0.750 nan 8.360 nan 0.000 0.459 14 G N 2.586 111.379 108.800 -0.013 0.000 2.178 14 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.147 14 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.147 14 G C -0.822 174.072 174.900 -0.010 0.000 1.245 14 G CA -0.317 44.776 45.100 -0.012 0.000 1.275 14 G HN 0.547 nan 8.290 nan 0.000 0.491 15 E N 2.321 122.514 120.200 -0.013 0.000 2.383 15 E HA 0.394 4.741 4.350 -0.005 0.000 0.257 15 E C -0.246 176.355 176.600 0.001 0.000 1.079 15 E CA -0.033 56.365 56.400 -0.004 0.000 0.934 15 E CB 0.041 29.740 29.700 -0.002 0.000 0.978 15 E HN 0.309 nan 8.360 nan 0.000 0.462 16 D N 6.021 126.426 120.400 0.009 0.000 2.506 16 D HA 0.019 4.656 4.640 -0.005 0.000 0.234 16 D C -1.922 174.404 176.300 0.044 0.000 1.143 16 D CA -0.564 53.449 54.000 0.022 0.000 0.871 16 D CB 0.086 40.897 40.800 0.019 0.000 1.190 16 D HN 0.386 nan 8.370 nan 0.000 0.459 17 P HA 0.025 nan 4.420 nan 0.000 0.276 17 P C -0.056 177.353 177.300 0.180 0.000 1.261 17 P CA -0.395 62.787 63.100 0.137 0.000 0.800 17 P CB 0.458 32.255 31.700 0.162 0.000 1.066 18 H N 1.664 120.818 119.070 0.140 0.000 3.001 18 H HA 0.018 4.571 4.556 -0.005 0.000 0.334 18 H C -1.514 173.898 175.328 0.141 0.000 1.034 18 H CA -1.091 55.057 56.048 0.167 0.000 1.420 18 H CB 0.156 30.087 29.762 0.283 0.000 1.405 18 H HN 0.151 nan 8.280 nan 0.000 0.593 19 P HA -0.095 nan 4.420 nan 0.000 0.220 19 P C 0.856 178.264 177.300 0.181 0.000 1.144 19 P CA 1.509 64.723 63.100 0.190 0.000 0.800 19 P CB 0.218 31.965 31.700 0.079 0.000 0.772 20 R N -2.429 118.231 120.500 0.266 0.000 2.334 20 R HA 0.219 4.556 4.340 -0.005 0.000 0.216 20 R C 0.371 176.217 176.300 -0.757 0.000 0.905 20 R CA 0.252 56.151 56.100 -0.336 0.000 1.064 20 R CB 0.022 29.969 30.300 -0.589 0.000 1.046 20 R HN 0.274 nan 8.270 nan 0.000 0.508 21 F N -1.729 118.193 119.950 -0.047 0.000 2.775 21 F HA 0.296 4.820 4.527 -0.005 0.000 0.313 21 F C 1.612 177.462 175.800 0.082 0.000 1.121 21 F CA -0.481 57.432 58.000 -0.144 0.000 1.206 21 F CB 1.280 40.084 39.000 -0.327 0.000 1.052 21 F HN -0.033 nan 8.300 nan 0.000 0.524 22 G N 0.363 109.280 108.800 0.196 0.000 2.838 22 G HA2 0.068 4.025 3.960 -0.005 0.000 0.210 22 G HA3 0.068 4.025 3.960 -0.005 0.000 0.210 22 G C 0.304 175.277 174.900 0.122 0.000 1.153 22 G CA 0.112 45.314 45.100 0.171 0.000 0.778 22 G HN 0.209 nan 8.290 nan 0.000 0.539 23 K N -0.420 120.041 120.400 0.102 0.000 2.543 23 K HA 0.561 4.878 4.320 -0.005 0.000 0.255 23 K C -2.151 174.441 176.600 -0.015 0.000 0.934 23 K CA -0.593 55.709 56.287 0.026 0.000 0.810 23 K CB 2.686 35.195 32.500 0.014 0.000 1.315 23 K HN -0.146 nan 8.250 nan 0.000 0.433 24 V N 2.929 122.780 119.914 -0.104 0.000 2.638 24 V HA 0.313 4.430 4.120 -0.005 0.000 0.306 24 V C -0.883 175.118 176.094 -0.154 0.000 1.052 24 V CA -0.829 61.366 62.300 -0.175 0.000 0.885 24 V CB 1.834 33.463 31.823 -0.323 0.000 0.999 24 V HN 0.856 nan 8.190 nan 0.000 0.424 25 E N 4.377 124.508 120.200 -0.116 0.000 2.249 25 E HA 0.564 4.911 4.350 -0.005 0.000 0.280 25 E C -0.614 175.933 176.600 -0.089 0.000 1.016 25 E CA -0.359 55.989 56.400 -0.087 0.000 0.830 25 E CB 1.916 31.583 29.700 -0.055 0.000 1.081 25 E HN 0.516 nan 8.360 nan 0.000 0.395 26 M N 2.206 121.752 119.600 -0.091 0.000 2.393 26 M HA 0.260 4.737 4.480 -0.005 0.000 0.299 26 M C -1.184 175.081 176.300 -0.059 0.000 1.103 26 M CA -0.548 54.706 55.300 -0.076 0.000 0.910 26 M CB 2.149 34.646 32.600 -0.173 0.000 1.659 26 M HN 0.462 nan 8.290 nan 0.000 0.445 27 S N 1.672 117.393 115.700 0.036 0.000 2.429 27 S HA 0.312 4.779 4.470 -0.005 0.000 0.302 27 S C 0.361 175.036 174.600 0.125 0.000 1.115 27 S CA -0.281 57.952 58.200 0.055 0.000 1.095 27 S CB 0.528 63.758 63.200 0.051 0.000 0.987 27 S HN 0.886 nan 8.310 nan 0.000 0.474 28 H N 3.548 122.671 119.070 0.088 0.000 2.423 28 H HA 0.053 4.607 4.556 -0.003 0.000 0.297 28 H C 2.230 177.608 175.328 0.082 0.000 1.075 28 H CA 1.698 57.795 56.048 0.082 0.000 1.342 28 H CB 0.119 29.892 29.762 0.017 0.000 1.395 28 H HN 0.746 nan 8.280 nan 0.000 0.530 29 A N 1.249 124.167 122.820 0.163 0.000 1.877 29 A HA -0.181 4.136 4.320 -0.005 0.000 0.216 29 A C 2.074 179.687 177.584 0.049 0.000 1.186 29 A CA 1.438 53.525 52.037 0.083 0.000 0.620 29 A CB -0.140 18.888 19.000 0.046 0.000 0.822 29 A HN 0.178 nan 8.150 nan 0.000 0.443 30 K N -0.484 119.928 120.400 0.020 0.000 2.209 30 K HA -0.120 4.197 4.320 -0.005 0.000 0.204 30 K C 0.699 177.196 176.600 -0.171 0.000 1.048 30 K CA 1.267 57.494 56.287 -0.100 0.000 0.940 30 K CB -0.396 31.996 32.500 -0.180 0.000 0.729 30 K HN 0.741 nan 8.250 nan 0.000 0.451 31 H N 0.362 119.445 119.070 0.022 0.000 2.568 31 H HA 0.115 4.668 4.556 -0.004 0.000 0.302 31 H C 1.521 176.879 175.328 0.049 0.000 1.065 31 H CA -0.165 55.904 56.048 0.034 0.000 1.140 31 H CB 0.122 29.902 29.762 0.030 0.000 1.474 31 H HN 0.180 nan 8.280 nan 0.000 0.545 32 R N -0.020 120.544 120.500 0.106 0.000 2.193 32 R HA -0.073 4.264 4.340 -0.005 0.000 0.229 32 R C 0.365 176.706 176.300 0.068 0.000 1.110 32 R CA 1.245 57.394 56.100 0.080 0.000 0.988 32 R CB -0.038 30.287 30.300 0.043 0.000 0.871 32 R HN 0.168 nan 8.270 nan 0.000 0.458 33 N N 0.788 119.524 118.700 0.061 0.000 2.322 33 N HA 0.092 4.830 4.740 -0.005 0.000 0.194 33 N C -0.748 174.804 175.510 0.071 0.000 1.126 33 N CA 0.169 53.249 53.050 0.051 0.000 0.845 33 N CB 1.013 39.518 38.487 0.030 0.000 0.976 33 N HN -0.006 nan 8.380 nan 0.000 0.475 34 V N 1.559 121.535 119.914 0.103 0.000 2.398 34 V HA 0.205 4.322 4.120 -0.005 0.000 0.286 34 V C 0.526 176.681 176.094 0.102 0.000 1.026 34 V CA -1.038 61.329 62.300 0.110 0.000 0.868 34 V CB 1.522 33.438 31.823 0.155 0.000 0.982 34 V HN 0.176 nan 8.190 nan 0.000 0.443 35 S N 3.212 118.967 115.700 0.091 0.000 2.568 35 S HA 0.022 4.489 4.470 -0.005 0.000 0.282 35 S C 1.370 176.044 174.600 0.123 0.000 1.338 35 S CA -0.294 57.966 58.200 0.100 0.000 1.045 35 S CB 0.668 63.927 63.200 0.099 0.000 0.873 35 S HN 0.784 nan 8.310 nan 0.000 0.516 36 C N 1.979 121.360 119.300 0.134 0.000 2.398 36 C HA -0.107 4.350 4.460 -0.005 0.000 0.276 36 C C 2.728 177.870 174.990 0.253 0.000 1.222 36 C CA 0.684 59.813 59.018 0.185 0.000 1.746 36 C CB -1.753 26.024 27.740 0.062 0.000 2.039 36 C HN 0.863 nan 8.230 nan 0.000 0.470 37 V N 1.116 121.177 119.914 0.244 0.000 2.970 37 V HA -0.125 3.992 4.120 -0.005 0.000 0.260 37 V C 2.306 178.508 176.094 0.180 0.000 1.100 37 V CA 2.082 64.540 62.300 0.263 0.000 1.122 37 V CB -0.474 31.505 31.823 0.260 0.000 0.721 37 V HN 0.636 nan 8.190 nan 0.000 0.483 38 S N -1.146 114.630 115.700 0.126 0.000 2.399 38 S HA -0.193 4.274 4.470 -0.005 0.000 0.231 38 S C 1.759 176.375 174.600 0.027 0.000 1.022 38 S CA 1.755 59.996 58.200 0.069 0.000 0.983 38 S CB -0.308 62.922 63.200 0.052 0.000 0.803 38 S HN 0.802 nan 8.310 nan 0.000 0.480 39 C N -0.462 118.843 119.300 0.009 0.000 2.393 39 C HA 0.201 4.659 4.460 -0.005 0.000 0.332 39 C C 1.050 175.994 174.990 -0.075 0.000 1.423 39 C CA -0.483 58.467 59.018 -0.113 0.000 2.097 39 C CB -0.826 26.749 27.740 -0.276 0.000 2.274 39 C HN 0.530 nan 8.230 nan 0.000 0.570 40 H N 2.292 121.434 119.070 0.121 0.000 3.195 40 H HA 0.050 4.605 4.556 -0.002 0.000 0.241 40 H C 1.116 176.501 175.328 0.095 0.000 1.823 40 H CA 0.466 56.587 56.048 0.121 0.000 1.466 40 H CB -0.615 29.275 29.762 0.213 0.000 1.819 40 H HN 0.784 nan 8.280 nan 0.000 0.575 41 H N -0.872 118.267 119.070 0.115 0.000 2.546 41 H HA 0.001 4.556 4.556 -0.002 0.000 0.277 41 H C 1.352 176.730 175.328 0.084 0.000 1.004 41 H CA 0.572 56.670 56.048 0.083 0.000 1.231 41 H CB 0.286 30.057 29.762 0.015 0.000 1.382 41 H HN 0.207 nan 8.280 nan 0.000 0.580 42 M N 0.181 119.540 119.600 -0.401 0.000 2.495 42 M HA 0.122 4.600 4.480 -0.005 0.000 0.237 42 M C -0.182 176.067 176.300 -0.086 0.000 1.131 42 M CA -0.188 54.963 55.300 -0.249 0.000 1.032 42 M CB -0.594 31.814 32.600 -0.320 0.000 1.513 42 M HN 0.247 nan 8.290 nan 0.000 0.488 43 F N 3.408 123.262 119.950 -0.160 0.000 2.467 43 F HA 0.126 4.650 4.527 -0.004 0.000 0.362 43 F C 0.450 176.196 175.800 -0.091 0.000 1.090 43 F CA -0.548 57.342 58.000 -0.184 0.000 1.202 43 F CB 0.480 39.368 39.000 -0.188 0.000 1.113 43 F HN 0.168 nan 8.300 nan 0.000 0.541 44 D N 2.954 122.959 120.400 -0.658 0.000 2.670 44 D HA 0.318 4.955 4.640 -0.005 0.000 0.255 44 D C 1.138 177.074 176.300 -0.607 0.000 1.286 44 D CA 0.173 53.901 54.000 -0.454 0.000 0.830 44 D CB 0.264 40.903 40.800 -0.267 0.000 1.065 44 D HN 0.834 nan 8.370 nan 0.000 0.486 45 G N -0.540 107.563 108.800 -1.160 0.000 2.238 45 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.217 45 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.217 45 G C 0.332 174.897 174.900 -0.558 0.000 0.996 45 G CA 0.093 44.815 45.100 -0.629 0.000 0.632 45 G HN 1.078 nan 8.290 nan 0.000 0.503 46 C N -2.121 116.715 119.300 -0.773 0.000 3.320 46 C HA 1.063 5.520 4.460 -0.005 0.000 0.335 46 C C 0.883 175.737 174.990 -0.226 0.000 1.430 46 C CA 0.325 59.201 59.018 -0.236 0.000 1.271 46 C CB 1.456 29.141 27.740 -0.093 0.000 1.609 46 C HN 2.652 nan 8.230 nan 0.000 0.457 47 G N 1.116 109.926 108.800 0.017 0.000 2.409 47 G HA2 0.436 4.393 3.960 -0.005 0.000 0.421 47 G HA3 0.436 4.393 3.960 -0.005 0.000 0.421 47 G C -1.472 173.477 174.900 0.080 0.000 1.259 47 G CA 0.318 45.419 45.100 0.003 0.000 1.011 47 G HN 1.794 nan 8.290 nan 0.000 0.497 48 D N -0.998 119.394 120.400 -0.013 0.000 2.506 48 D HA 0.787 5.424 4.640 -0.005 0.000 0.254 48 D C -0.817 175.369 176.300 -0.190 0.000 1.089 48 D CA -0.858 53.168 54.000 0.043 0.000 1.050 48 D CB 1.106 41.953 40.800 0.080 0.000 1.221 48 D HN 0.350 nan 8.370 nan 0.000 0.589 49 F N -0.739 119.208 119.950 -0.006 0.000 2.520 49 F HA 0.416 4.939 4.527 -0.006 0.000 0.322 49 F C 0.358 176.170 175.800 0.020 0.000 1.103 49 F CA -0.657 57.323 58.000 -0.033 0.000 0.926 49 F CB 2.160 41.071 39.000 -0.149 0.000 1.154 49 F HN 0.090 nan 8.300 nan 0.000 0.453 50 Q N 1.741 121.648 119.800 0.178 0.000 2.333 50 Q HA 0.472 4.810 4.340 -0.005 0.000 0.266 50 Q C -0.763 175.368 176.000 0.217 0.000 1.053 50 Q CA -1.122 54.776 55.803 0.158 0.000 0.890 50 Q CB 1.123 29.922 28.738 0.102 0.000 1.337 50 Q HN 0.262 nan 8.270 nan 0.000 0.474 51 K N 0.118 120.635 120.400 0.195 0.000 2.237 51 K HA 0.108 4.426 4.320 -0.005 0.000 0.270 51 K C 0.626 177.374 176.600 0.247 0.000 1.015 51 K CA -0.009 56.418 56.287 0.234 0.000 0.949 51 K CB 0.643 33.273 32.500 0.217 0.000 0.976 51 K HN 0.777 nan 8.250 nan 0.000 0.472 52 C N 1.218 120.688 119.300 0.284 0.000 2.413 52 C HA -0.159 4.299 4.460 -0.005 0.000 0.277 52 C C 2.283 177.457 174.990 0.305 0.000 1.265 52 C CA 1.139 60.291 59.018 0.222 0.000 1.752 52 C CB -1.033 26.702 27.740 -0.008 0.000 1.998 52 C HN 0.857 nan 8.230 nan 0.000 0.489 53 A N 0.368 123.424 122.820 0.392 0.000 2.239 53 A HA -0.071 4.247 4.320 -0.005 0.000 0.209 53 A C 1.507 179.240 177.584 0.249 0.000 1.171 53 A CA 1.092 53.376 52.037 0.412 0.000 0.768 53 A CB -0.448 18.851 19.000 0.499 0.000 0.790 53 A HN 0.552 nan 8.150 nan 0.000 0.478 54 D N -0.935 119.582 120.400 0.195 0.000 2.310 54 D HA -0.062 4.576 4.640 -0.005 0.000 0.212 54 D C 1.437 177.788 176.300 0.085 0.000 0.965 54 D CA 1.101 55.175 54.000 0.124 0.000 0.879 54 D CB 0.029 40.892 40.800 0.105 0.000 0.921 54 D HN 0.523 nan 8.370 nan 0.000 0.510 55 C N -1.141 118.208 119.300 0.081 0.000 2.553 55 C HA 0.105 4.562 4.460 -0.005 0.000 0.447 55 C C 1.077 176.010 174.990 -0.095 0.000 1.351 55 C CA -0.371 58.624 59.018 -0.038 0.000 2.354 55 C CB -0.180 27.483 27.740 -0.129 0.000 2.905 55 C HN 0.307 nan 8.230 nan 0.000 0.554 56 H N 1.707 120.826 119.070 0.082 0.000 3.045 56 H HA 0.292 4.844 4.556 -0.005 0.000 0.254 56 H C 0.875 176.364 175.328 0.269 0.000 1.747 56 H CA 0.456 56.565 56.048 0.101 0.000 1.444 56 H CB 0.076 29.816 29.762 -0.037 0.000 1.778 56 H HN 0.545 nan 8.280 nan 0.000 0.544 57 I N -0.363 120.359 120.570 0.253 0.000 2.810 57 I HA -0.080 4.087 4.170 -0.005 0.000 0.262 57 I C 1.093 177.344 176.117 0.225 0.000 1.131 57 I CA 0.195 61.626 61.300 0.218 0.000 1.453 57 I CB 0.332 38.413 38.000 0.134 0.000 1.161 57 I HN 0.264 nan 8.210 nan 0.000 0.444 58 D N 2.143 122.699 120.400 0.260 0.000 2.401 58 D HA -0.019 4.618 4.640 -0.005 0.000 0.254 58 D C 0.895 177.357 176.300 0.270 0.000 1.192 58 D CA 0.359 54.501 54.000 0.237 0.000 0.885 58 D CB 0.849 41.819 40.800 0.282 0.000 1.147 58 D HN 0.118 nan 8.370 nan 0.000 0.478 59 R N 3.072 123.681 120.500 0.182 0.000 2.290 59 R HA 0.016 4.353 4.340 -0.005 0.000 0.197 59 R C 0.818 177.205 176.300 0.146 0.000 0.913 59 R CA 0.058 56.273 56.100 0.191 0.000 1.040 59 R CB 0.171 30.518 30.300 0.079 0.000 0.992 59 R HN 0.402 nan 8.270 nan 0.000 0.500 60 D N 0.973 121.435 120.400 0.103 0.000 2.271 60 D HA -0.085 4.552 4.640 -0.005 0.000 0.206 60 D C -0.267 176.062 176.300 0.048 0.000 0.967 60 D CA 0.565 54.598 54.000 0.055 0.000 0.867 60 D CB 0.259 41.076 40.800 0.029 0.000 0.960 60 D HN -0.079 nan 8.370 nan 0.000 0.509 61 D N -0.102 120.351 120.400 0.087 0.000 2.473 61 D HA 0.172 4.809 4.640 -0.005 0.000 0.226 61 D C 0.417 176.800 176.300 0.138 0.000 1.089 61 D CA -0.295 53.754 54.000 0.082 0.000 0.883 61 D CB 0.389 41.225 40.800 0.060 0.000 1.029 61 D HN 0.004 nan 8.370 nan 0.000 0.517 62 R N 1.234 121.763 120.500 0.048 0.000 2.323 62 R HA -0.012 4.325 4.340 -0.005 0.000 0.198 62 R C 1.620 177.981 176.300 0.102 0.000 0.988 62 R CA 0.543 56.661 56.100 0.030 0.000 1.041 62 R CB 0.167 30.268 30.300 -0.331 0.000 0.926 62 R HN 0.345 nan 8.270 nan 0.000 0.476 63 S N -0.824 114.939 115.700 0.105 0.000 2.503 63 S HA -0.035 4.432 4.470 -0.005 0.000 0.217 63 S C 0.438 175.148 174.600 0.184 0.000 0.999 63 S CA -0.332 57.939 58.200 0.118 0.000 0.914 63 S CB -0.058 63.188 63.200 0.077 0.000 0.782 63 S HN 0.269 nan 8.310 nan 0.000 0.520 64 Y N 3.455 123.794 120.300 0.065 0.000 2.436 64 Y HA 0.392 4.939 4.550 -0.004 0.000 0.336 64 Y C 0.928 176.873 175.900 0.074 0.000 1.049 64 Y CA -1.254 56.882 58.100 0.060 0.000 1.294 64 Y CB 0.603 39.100 38.460 0.061 0.000 1.179 64 Y HN 0.097 nan 8.280 nan 0.000 0.520 65 E N 3.461 123.558 120.200 -0.172 0.000 2.160 65 E HA -0.169 4.178 4.350 -0.005 0.000 0.195 65 E C 1.239 177.628 176.600 -0.352 0.000 0.991 65 E CA 1.605 57.876 56.400 -0.215 0.000 0.810 65 E CB -0.005 29.609 29.700 -0.144 0.000 0.742 65 E HN 0.648 nan 8.360 nan 0.000 0.466 66 R N 0.144 120.095 120.500 -0.915 0.000 2.359 66 R HA 0.225 4.562 4.340 -0.005 0.000 0.231 66 R C 0.761 176.784 176.300 -0.462 0.000 0.913 66 R CA 0.099 55.730 56.100 -0.783 0.000 1.075 66 R CB 0.695 30.524 30.300 -0.784 0.000 1.087 66 R HN 0.025 nan 8.270 nan 0.000 0.515 67 G N -0.436 108.249 108.800 -0.193 0.000 2.557 67 G HA2 0.066 4.023 3.960 -0.005 0.000 0.292 67 G HA3 0.066 4.023 3.960 -0.005 0.000 0.292 67 G C 0.041 175.142 174.900 0.336 0.000 1.237 67 G CA -0.606 44.635 45.100 0.235 0.000 0.978 67 G HN 0.074 nan 8.290 nan 0.000 0.498 68 F N -0.397 119.701 119.950 0.247 0.000 2.075 68 F HA -0.089 4.434 4.527 -0.006 0.000 0.297 68 F C 2.258 178.202 175.800 0.240 0.000 1.113 68 F CA 1.725 59.884 58.000 0.265 0.000 1.218 68 F CB -0.327 38.879 39.000 0.343 0.000 0.984 68 F HN 0.490 nan 8.300 nan 0.000 0.472 69 Y N 1.223 121.672 120.300 0.249 0.000 2.181 69 Y HA -0.173 4.375 4.550 -0.004 0.000 0.288 69 Y C 2.329 178.296 175.900 0.112 0.000 1.146 69 Y CA 1.934 60.178 58.100 0.241 0.000 1.164 69 Y CB -0.346 38.247 38.460 0.222 0.000 0.982 69 Y HN -0.059 nan 8.280 nan 0.000 0.515 70 K N -0.156 120.298 120.400 0.089 0.000 2.283 70 K HA -0.074 4.244 4.320 -0.005 0.000 0.202 70 K C 2.195 178.544 176.600 -0.419 0.000 1.048 70 K CA 0.686 56.928 56.287 -0.074 0.000 0.948 70 K CB -0.253 32.241 32.500 -0.010 0.000 0.742 70 K HN 0.405 nan 8.250 nan 0.000 0.458 71 A N 0.569 122.899 122.820 -0.817 0.000 1.948 71 A HA -0.180 4.137 4.320 -0.005 0.000 0.220 71 A C 1.505 178.367 177.584 -1.203 0.000 1.177 71 A CA 1.404 52.608 52.037 -1.388 0.000 0.636 71 A CB -0.683 16.974 19.000 -2.238 0.000 0.815 71 A HN 0.494 nan 8.150 nan 0.000 0.449 72 W N -3.052 117.870 121.300 -0.631 0.000 2.915 72 W HA 0.287 4.943 4.660 -0.005 0.000 0.276 72 W C 1.458 177.451 176.519 -0.876 0.000 1.215 72 W CA 0.590 57.449 57.345 -0.810 0.000 1.514 72 W CB 0.078 28.906 29.460 -1.053 0.000 1.017 72 W HN 0.451 nan 8.180 nan 0.000 0.598 73 H N -1.567 117.327 119.070 -0.294 0.000 3.233 73 H HA 0.227 4.781 4.556 -0.004 0.000 0.263 73 H C 1.074 176.312 175.328 -0.150 0.000 1.168 73 H CA -0.102 55.793 56.048 -0.254 0.000 1.159 73 H CB 0.240 29.722 29.762 -0.467 0.000 1.593 73 H HN -0.204 nan 8.280 nan 0.000 0.580 74 S N 1.032 116.688 115.700 -0.074 0.000 2.569 74 S HA -0.080 4.388 4.470 -0.005 0.000 0.274 74 S C 1.461 176.033 174.600 -0.046 0.000 1.353 74 S CA -0.292 57.880 58.200 -0.047 0.000 1.023 74 S CB 0.649 63.781 63.200 -0.115 0.000 0.876 74 S HN 0.353 nan 8.310 nan 0.000 0.540 75 E N 1.583 121.771 120.200 -0.021 0.000 2.338 75 E HA -0.053 4.295 4.350 -0.005 0.000 0.197 75 E C 0.900 177.469 176.600 -0.051 0.000 1.007 75 E CA 0.215 56.600 56.400 -0.025 0.000 0.849 75 E CB -0.480 29.216 29.700 -0.007 0.000 0.774 75 E HN 0.528 nan 8.360 nan 0.000 0.506 76 S N 0.980 116.633 115.700 -0.078 0.000 2.558 76 S HA -0.091 4.376 4.470 -0.005 0.000 0.293 76 S C 0.932 175.465 174.600 -0.112 0.000 1.292 76 S CA -0.019 58.120 58.200 -0.102 0.000 1.063 76 S CB 0.553 63.664 63.200 -0.149 0.000 0.831 76 S HN 0.098 nan 8.310 nan 0.000 0.499 77 E N 3.335 123.480 120.200 -0.091 0.000 2.516 77 E HA -0.027 4.320 4.350 -0.005 0.000 0.199 77 E C 1.261 177.795 176.600 -0.110 0.000 1.069 77 E CA 0.436 56.786 56.400 -0.083 0.000 0.876 77 E CB -0.094 29.578 29.700 -0.046 0.000 0.843 77 E HN 0.734 nan 8.360 nan 0.000 0.530 78 I N 0.815 121.293 120.570 -0.153 0.000 2.617 78 I HA -0.122 4.045 4.170 -0.005 0.000 0.256 78 I C 1.507 177.483 176.117 -0.235 0.000 1.167 78 I CA 0.082 61.271 61.300 -0.185 0.000 1.469 78 I CB -0.052 37.791 38.000 -0.262 0.000 1.098 78 I HN -0.017 nan 8.210 nan 0.000 0.436 79 S N -0.450 115.097 115.700 -0.256 0.000 2.617 79 S HA 0.084 4.551 4.470 -0.005 0.000 0.269 79 S C 1.376 175.795 174.600 -0.301 0.000 1.292 79 S CA -0.877 57.139 58.200 -0.306 0.000 1.010 79 S CB 1.466 64.485 63.200 -0.301 0.000 0.944 79 S HN 0.290 nan 8.310 nan 0.000 0.536 80 C N 1.784 120.890 119.300 -0.323 0.000 2.388 80 C HA -0.081 4.377 4.460 -0.005 0.000 0.277 80 C C 2.844 177.489 174.990 -0.575 0.000 1.210 80 C CA 1.309 60.056 59.018 -0.452 0.000 1.743 80 C CB -1.603 25.943 27.740 -0.323 0.000 2.047 80 C HN 1.062 nan 8.230 nan 0.000 0.458 81 R N 0.834 121.145 120.500 -0.315 0.000 2.115 81 R HA -0.017 4.320 4.340 -0.005 0.000 0.226 81 R C 2.322 178.559 176.300 -0.106 0.000 1.100 81 R CA 1.391 57.400 56.100 -0.152 0.000 0.980 81 R CB -0.535 29.748 30.300 -0.027 0.000 0.875 81 R HN 0.601 nan 8.270 nan 0.000 0.445 82 G N 0.065 108.784 108.800 -0.134 0.000 2.402 82 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.216 82 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.216 82 G C 1.565 176.425 174.900 -0.067 0.000 1.162 82 G CA 0.789 45.838 45.100 -0.084 0.000 0.777 82 G HN 0.480 nan 8.290 nan 0.000 0.539 83 C N 0.368 119.597 119.300 -0.117 0.000 2.432 83 C HA -0.013 4.444 4.460 -0.005 0.000 0.277 83 C C 2.592 177.620 174.990 0.062 0.000 1.249 83 C CA 1.480 60.471 59.018 -0.045 0.000 1.725 83 C CB -1.334 26.367 27.740 -0.065 0.000 2.028 83 C HN 0.642 nan 8.230 nan 0.000 0.477 84 H N 0.049 119.118 119.070 -0.003 0.000 2.353 84 H HA -0.116 4.437 4.556 -0.005 0.000 0.300 84 H C 2.340 177.670 175.328 0.002 0.000 1.090 84 H CA 1.566 57.616 56.048 0.004 0.000 1.327 84 H CB -0.003 29.762 29.762 0.005 0.000 1.383 84 H HN 0.527 nan 8.280 nan 0.000 0.508 85 K N 0.601 121.072 120.400 0.119 0.000 2.057 85 K HA -0.093 4.224 4.320 -0.005 0.000 0.207 85 K C 2.510 179.138 176.600 0.048 0.000 1.049 85 K CA 0.875 57.203 56.287 0.068 0.000 0.931 85 K CB -0.044 32.484 32.500 0.046 0.000 0.714 85 K HN 0.210 nan 8.250 nan 0.000 0.440 86 A N 1.168 124.011 122.820 0.038 0.000 1.933 86 A HA -0.150 4.168 4.320 -0.005 0.000 0.218 86 A C 2.092 179.695 177.584 0.031 0.000 1.175 86 A CA 1.416 53.469 52.037 0.026 0.000 0.628 86 A CB -0.399 18.609 19.000 0.014 0.000 0.814 86 A HN 0.186 nan 8.150 nan 0.000 0.444 87 M N -1.190 118.438 119.600 0.047 0.000 2.200 87 M HA -0.108 4.370 4.480 -0.005 0.000 0.265 87 M C 2.217 178.533 176.300 0.026 0.000 1.066 87 M CA 1.850 57.173 55.300 0.039 0.000 1.127 87 M CB -0.226 32.406 32.600 0.054 0.000 1.379 87 M HN 0.340 nan 8.290 nan 0.000 0.420 88 K N 1.248 121.667 120.400 0.032 0.000 2.097 88 K HA -0.036 4.282 4.320 -0.005 0.000 0.206 88 K C 1.740 178.349 176.600 0.015 0.000 1.049 88 K CA 1.681 57.979 56.287 0.018 0.000 0.933 88 K CB -0.394 32.120 32.500 0.023 0.000 0.717 88 K HN 0.234 nan 8.250 nan 0.000 0.442 89 A N 0.542 123.374 122.820 0.019 0.000 2.067 89 A HA -0.092 4.225 4.320 -0.005 0.000 0.219 89 A C 1.474 179.065 177.584 0.011 0.000 1.158 89 A CA 1.401 53.446 52.037 0.015 0.000 0.661 89 A CB -0.302 18.707 19.000 0.015 0.000 0.801 89 A HN 0.351 nan 8.150 nan 0.000 0.452 90 K N -0.241 120.166 120.400 0.012 0.000 2.387 90 K HA 0.090 4.407 4.320 -0.005 0.000 0.198 90 K C -0.233 176.370 176.600 0.006 0.000 1.022 90 K CA -0.047 56.245 56.287 0.009 0.000 1.128 90 K CB 0.144 32.651 32.500 0.011 0.000 0.853 90 K HN 0.379 nan 8.250 nan 0.000 0.523 91 N N 2.204 120.907 118.700 0.005 0.000 2.735 91 N HA -0.184 4.553 4.740 -0.005 0.000 0.248 91 N C -1.147 174.362 175.510 -0.003 0.000 1.083 91 N CA 1.091 54.141 53.050 0.000 0.000 0.703 91 N CB -1.027 37.460 38.487 -0.000 0.000 1.005 91 N HN 0.477 nan 8.380 nan 0.000 0.550 92 E N 0.322 120.521 120.200 -0.001 0.000 2.191 92 E HA 0.222 4.570 4.350 -0.005 0.000 0.278 92 E C 0.176 176.766 176.600 -0.016 0.000 0.972 92 E CA -0.626 55.772 56.400 -0.004 0.000 0.804 92 E CB 1.158 30.860 29.700 0.004 0.000 1.110 92 E HN 0.108 nan 8.360 nan 0.000 0.394 93 Q N 1.957 121.742 119.800 -0.025 0.000 2.263 93 Q HA 0.051 4.388 4.340 -0.005 0.000 0.289 93 Q C -0.531 175.431 176.000 -0.063 0.000 1.061 93 Q CA 0.933 56.709 55.803 -0.046 0.000 0.927 93 Q CB 0.602 29.311 28.738 -0.048 0.000 1.154 93 Q HN 0.519 nan 8.270 nan 0.000 0.378 94 T N 1.575 116.067 114.554 -0.102 0.000 2.637 94 T HA 0.731 5.078 4.350 -0.005 0.000 0.303 94 T C -0.473 174.025 174.700 -0.337 0.000 1.288 94 T CA -0.168 61.836 62.100 -0.160 0.000 1.040 94 T CB 0.648 69.477 68.868 -0.066 0.000 1.644 94 T HN 0.733 nan 8.240 nan 0.000 0.480 95 G N 1.009 109.339 108.800 -0.782 0.000 2.537 95 G HA2 0.694 4.651 3.960 -0.005 0.000 0.297 95 G HA3 0.694 4.651 3.960 -0.005 0.000 0.297 95 G C -2.597 171.910 174.900 -0.654 0.000 1.310 95 G CA -1.201 43.270 45.100 -1.047 0.000 1.027 95 G HN 0.632 nan 8.290 nan 0.000 0.505 96 P HA 0.359 nan 4.420 nan 0.000 0.276 96 P C 0.004 177.390 177.300 0.143 0.000 1.244 96 P CA -0.254 62.830 63.100 -0.026 0.000 0.801 96 P CB 1.788 33.486 31.700 -0.004 0.000 1.006 97 I N -0.984 119.646 120.570 0.100 0.000 4.530 97 I HA 0.209 4.376 4.170 -0.005 0.000 0.318 97 I C 1.380 177.563 176.117 0.111 0.000 1.257 97 I CA 0.127 61.499 61.300 0.119 0.000 1.301 97 I CB -0.100 37.956 38.000 0.093 0.000 1.297 97 I HN 0.355 nan 8.210 nan 0.000 0.451 98 G N -0.036 108.818 108.800 0.091 0.000 2.491 98 G HA2 0.112 4.069 3.960 -0.005 0.000 0.242 98 G HA3 0.112 4.069 3.960 -0.005 0.000 0.242 98 G C 0.860 175.847 174.900 0.145 0.000 1.266 98 G CA -0.355 44.805 45.100 0.099 0.000 0.844 98 G HN 0.294 nan 8.290 nan 0.000 0.571 99 C N 1.240 120.642 119.300 0.169 0.000 2.411 99 C HA -0.030 4.427 4.460 -0.005 0.000 0.279 99 C C 1.898 177.081 174.990 0.322 0.000 1.288 99 C CA 0.222 59.401 59.018 0.270 0.000 1.764 99 C CB -0.641 27.236 27.740 0.228 0.000 1.974 99 C HN 0.491 nan 8.230 nan 0.000 0.498 100 L N 0.504 121.841 121.223 0.190 0.000 2.965 100 L HA 0.281 4.618 4.340 -0.005 0.000 0.254 100 L C 0.423 177.338 176.870 0.076 0.000 1.220 100 L CA 0.835 55.749 54.840 0.124 0.000 1.023 100 L CB -0.984 41.105 42.059 0.050 0.000 1.355 100 L HN 0.474 nan 8.230 nan 0.000 0.545 101 Q N 0.102 119.953 119.800 0.085 0.000 2.314 101 Q HA 0.456 4.793 4.340 -0.005 0.000 0.259 101 Q C 0.910 176.924 176.000 0.023 0.000 0.951 101 Q CA 0.734 56.562 55.803 0.043 0.000 0.909 101 Q CB 1.821 30.581 28.738 0.036 0.000 1.236 101 Q HN 0.495 nan 8.270 nan 0.000 0.444 102 G N 3.292 112.090 108.800 -0.003 0.000 5.356 102 G HA2 -0.424 3.533 3.960 -0.005 0.000 0.309 102 G HA3 -0.424 3.533 3.960 -0.005 0.000 0.309 102 G C 1.018 175.884 174.900 -0.056 0.000 1.451 102 G CA 0.394 45.477 45.100 -0.028 0.000 0.978 102 G HN 0.689 nan 8.290 nan 0.000 0.771 103 C N 0.746 119.989 119.300 -0.094 0.000 2.432 103 C HA 0.150 4.607 4.460 -0.005 0.000 0.277 103 C C 1.606 176.421 174.990 -0.292 0.000 1.249 103 C CA 1.385 60.260 59.018 -0.237 0.000 1.725 103 C CB -1.129 26.386 27.740 -0.375 0.000 2.028 103 C HN 0.607 nan 8.230 nan 0.000 0.477 104 H N 0.745 119.813 119.070 -0.004 0.000 2.579 104 H HA 0.427 4.980 4.556 -0.005 0.000 0.289 104 H C -0.113 175.150 175.328 -0.109 0.000 1.270 104 H CA 0.237 56.245 56.048 -0.067 0.000 1.060 104 H CB -0.264 29.462 29.762 -0.060 0.000 1.554 104 H HN 0.649 nan 8.280 nan 0.000 0.515 105 E N 0.448 120.646 120.200 -0.003 0.000 2.314 105 E HA 0.541 4.888 4.350 -0.005 0.000 0.272 105 E C -0.737 175.846 176.600 -0.029 0.000 0.884 105 E CA -0.551 55.836 56.400 -0.022 0.000 0.753 105 E CB 2.053 31.744 29.700 -0.014 0.000 1.213 105 E HN 0.367 nan 8.360 nan 0.000 0.432 106 A N 0.000 122.802 122.820 -0.030 0.000 2.254 106 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 106 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 106 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486