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 1brn_1_M DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.054 176.094 -0.066 0.000 1.182 3 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 3 V CB 0.000 31.767 31.823 -0.094 0.000 1.184 4 I N 5.086 125.612 120.570 -0.074 0.000 2.448 4 I HA 0.504 4.674 4.170 -0.000 0.000 0.281 4 I C -0.107 176.017 176.117 0.012 0.000 1.027 4 I CA -0.269 61.017 61.300 -0.023 0.000 1.111 4 I CB 1.863 39.845 38.000 -0.030 0.000 1.236 4 I HN 0.850 nan 8.210 nan 0.000 0.452 5 N N 2.866 121.570 118.700 0.006 0.000 2.217 5 N HA 0.028 4.768 4.740 -0.000 0.000 0.239 5 N C -0.116 175.381 175.510 -0.022 0.000 1.330 5 N CA -0.365 52.699 53.050 0.023 0.000 0.838 5 N CB 0.316 38.771 38.487 -0.052 0.000 1.287 5 N HN 0.510 nan 8.380 nan 0.000 0.498 6 T N -3.259 111.288 114.554 -0.011 0.000 2.944 6 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 6 T C 0.937 175.632 174.700 -0.009 0.000 1.010 6 T CA -0.596 61.480 62.100 -0.040 0.000 1.025 6 T CB 0.699 69.587 68.868 0.033 0.000 1.079 6 T HN -0.145 nan 8.240 nan 0.000 0.516 7 F N 0.841 120.835 119.950 0.073 0.000 2.065 7 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 7 F C 2.465 178.306 175.800 0.068 0.000 1.112 7 F CA 1.837 59.881 58.000 0.074 0.000 1.212 7 F CB -0.543 38.494 39.000 0.062 0.000 0.975 7 F HN 0.622 nan 8.300 nan 0.000 0.476 8 D N -0.399 120.155 120.400 0.257 0.000 2.117 8 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 8 D C 2.490 178.866 176.300 0.127 0.000 0.982 8 D CA 1.448 55.543 54.000 0.159 0.000 0.828 8 D CB -0.808 40.062 40.800 0.116 0.000 0.967 8 D HN 0.370 nan 8.370 nan 0.000 0.464 9 G N 1.002 109.871 108.800 0.116 0.000 2.421 9 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 9 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 9 G C 1.889 176.871 174.900 0.137 0.000 1.171 9 G CA 0.727 45.892 45.100 0.109 0.000 0.775 9 G HN 0.214 nan 8.290 nan 0.000 0.543 10 V N 1.485 121.472 119.914 0.122 0.000 2.358 10 V HA -0.053 4.067 4.120 -0.000 0.000 0.246 10 V C 3.307 179.476 176.094 0.126 0.000 1.047 10 V CA 1.838 64.205 62.300 0.112 0.000 1.035 10 V CB -0.786 31.073 31.823 0.059 0.000 0.658 10 V HN 0.477 nan 8.190 nan 0.000 0.452 11 A N 0.122 123.026 122.820 0.139 0.000 1.883 11 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 11 A C 1.999 179.637 177.584 0.090 0.000 1.186 11 A CA 2.153 54.269 52.037 0.132 0.000 0.624 11 A CB -0.655 18.432 19.000 0.146 0.000 0.822 11 A HN 0.525 nan 8.150 nan 0.000 0.444 12 D N -1.747 118.704 120.400 0.085 0.000 2.097 12 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 12 D C 1.717 178.015 176.300 -0.002 0.000 0.989 12 D CA 1.539 55.556 54.000 0.028 0.000 0.827 12 D CB -0.511 40.311 40.800 0.037 0.000 0.966 12 D HN 0.574 nan 8.370 nan 0.000 0.456 13 Y N 1.294 121.587 120.300 -0.013 0.000 2.128 13 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 13 Y C 2.305 178.181 175.900 -0.040 0.000 1.154 13 Y CA 1.330 59.447 58.100 0.028 0.000 1.149 13 Y CB -0.425 38.092 38.460 0.095 0.000 0.976 13 Y HN -0.081 nan 8.280 nan 0.000 0.505 14 L N -0.439 120.865 121.223 0.135 0.000 2.012 14 L HA -0.353 3.987 4.340 -0.000 0.000 0.210 14 L C 2.987 179.747 176.870 -0.184 0.000 1.073 14 L CA 1.989 56.828 54.840 -0.002 0.000 0.748 14 L CB -1.336 40.735 42.059 0.020 0.000 0.891 14 L HN 0.426 nan 8.230 nan 0.000 0.431 15 Q N -0.609 119.111 119.800 -0.133 0.000 2.096 15 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 15 Q C 2.114 177.829 176.000 -0.475 0.000 0.982 15 Q CA 2.526 58.214 55.803 -0.192 0.000 0.850 15 Q CB -1.566 27.115 28.738 -0.096 0.000 0.901 15 Q HN 0.582 nan 8.270 nan 0.000 0.422 16 T N -0.635 113.588 114.554 -0.552 0.000 2.732 16 T HA -0.017 4.333 4.350 -0.000 0.000 0.261 16 T C 1.266 175.327 174.700 -1.065 0.000 1.040 16 T CA 1.417 63.006 62.100 -0.851 0.000 1.145 16 T CB -0.225 68.013 68.868 -1.051 0.000 0.866 16 T HN 0.708 nan 8.240 nan 0.000 0.427 17 Y N -0.062 119.838 120.300 -0.666 0.000 2.458 17 Y HA 0.281 4.831 4.550 -0.000 0.000 0.256 17 Y C 0.538 176.193 175.900 -0.409 0.000 1.159 17 Y CA -0.756 57.002 58.100 -0.570 0.000 1.261 17 Y CB -0.254 37.816 38.460 -0.650 0.000 1.119 17 Y HN 0.235 nan 8.280 nan 0.000 0.524 18 H N 0.705 119.485 119.070 -0.484 0.000 2.741 18 H HA -0.204 4.352 4.556 -0.000 0.000 0.305 18 H C -0.077 175.204 175.328 -0.079 0.000 1.169 18 H CA 0.905 56.487 56.048 -0.778 0.000 1.144 18 H CB -1.553 27.763 29.762 -0.744 0.000 1.397 18 H HN 0.574 nan 8.280 nan 0.000 0.409 19 K N -1.438 119.062 120.400 0.165 0.000 2.607 19 K HA 0.572 4.892 4.320 -0.000 0.000 0.287 19 K C -0.829 175.912 176.600 0.235 0.000 0.996 19 K CA -1.062 55.377 56.287 0.254 0.000 0.876 19 K CB 1.735 34.380 32.500 0.242 0.000 1.496 19 K HN -0.005 nan 8.250 nan 0.000 0.415 20 L N 1.612 122.897 121.223 0.103 0.000 2.418 20 L HA 0.389 4.728 4.340 -0.000 0.000 0.265 20 L C -1.957 174.893 176.870 -0.034 0.000 1.143 20 L CA -2.000 52.810 54.840 -0.051 0.000 0.809 20 L CB 0.498 42.435 42.059 -0.204 0.000 1.124 20 L HN 0.571 nan 8.230 nan 0.000 0.456 21 P HA -0.062 nan 4.420 nan 0.000 0.272 21 P C -0.192 177.044 177.300 -0.107 0.000 1.248 21 P CA -0.150 62.596 63.100 -0.590 0.000 0.799 21 P CB 0.508 31.845 31.700 -0.605 0.000 0.997 22 D N -0.138 120.184 120.400 -0.131 0.000 2.363 22 D HA -0.059 4.580 4.640 -0.000 0.000 0.226 22 D C 0.894 177.161 176.300 -0.055 0.000 1.020 22 D CA 0.423 54.396 54.000 -0.044 0.000 0.892 22 D CB -0.096 40.677 40.800 -0.046 0.000 0.900 22 D HN 0.411 nan 8.370 nan 0.000 0.531 23 N N -0.312 118.322 118.700 -0.110 0.000 2.398 23 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 23 N C -0.128 175.183 175.510 -0.331 0.000 1.122 23 N CA -0.046 52.872 53.050 -0.219 0.000 0.866 23 N CB -0.106 38.208 38.487 -0.288 0.000 0.970 23 N HN 0.123 nan 8.380 nan 0.000 0.462 24 Y N 1.626 121.883 120.300 -0.072 0.000 2.323 24 Y HA 0.498 5.048 4.550 -0.000 0.000 0.331 24 Y C 0.714 176.591 175.900 -0.039 0.000 1.092 24 Y CA -1.009 57.058 58.100 -0.055 0.000 1.150 24 Y CB 1.270 39.710 38.460 -0.033 0.000 1.200 24 Y HN -0.022 nan 8.280 nan 0.000 0.472 25 I N -0.580 120.040 120.570 0.083 0.000 2.828 25 I HA 0.684 4.854 4.170 -0.000 0.000 0.302 25 I C -0.135 176.009 176.117 0.046 0.000 1.101 25 I CA -1.083 60.244 61.300 0.044 0.000 1.031 25 I CB 2.238 40.230 38.000 -0.014 0.000 1.231 25 I HN 0.554 nan 8.210 nan 0.000 0.427 26 T N 0.555 115.143 114.554 0.057 0.000 2.754 26 T HA 0.308 4.658 4.350 -0.000 0.000 0.286 26 T C 0.803 175.525 174.700 0.038 0.000 0.997 26 T CA -0.416 61.720 62.100 0.061 0.000 0.982 26 T CB 1.316 70.230 68.868 0.076 0.000 1.027 26 T HN 0.790 nan 8.240 nan 0.000 0.529 27 K N 0.042 120.483 120.400 0.069 0.000 2.057 27 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 27 K C 2.676 179.390 176.600 0.190 0.000 1.049 27 K CA 1.387 57.758 56.287 0.141 0.000 0.931 27 K CB -0.494 32.140 32.500 0.223 0.000 0.714 27 K HN 0.616 nan 8.250 nan 0.000 0.440 28 S N 1.020 116.800 115.700 0.134 0.000 2.368 28 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 28 S C 1.700 176.364 174.600 0.106 0.000 1.030 28 S CA 1.365 59.635 58.200 0.116 0.000 0.999 28 S CB -0.061 63.188 63.200 0.082 0.000 0.844 28 S HN 0.265 nan 8.310 nan 0.000 0.459 29 E N 0.628 120.879 120.200 0.085 0.000 2.077 29 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 29 E C 2.397 179.045 176.600 0.079 0.000 0.989 29 E CA 1.029 57.469 56.400 0.067 0.000 0.800 29 E CB -0.300 29.428 29.700 0.047 0.000 0.746 29 E HN 0.624 nan 8.360 nan 0.000 0.452 30 A N 1.229 124.103 122.820 0.090 0.000 1.898 30 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 30 A C 2.054 179.806 177.584 0.281 0.000 1.181 30 A CA 1.372 53.481 52.037 0.120 0.000 0.620 30 A CB -0.453 18.521 19.000 -0.043 0.000 0.819 30 A HN 0.167 nan 8.150 nan 0.000 0.442 31 Q N -0.674 119.320 119.800 0.323 0.000 2.170 31 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 31 Q C 2.319 178.399 176.000 0.132 0.000 0.976 31 Q CA 1.297 57.241 55.803 0.236 0.000 0.858 31 Q CB -0.380 28.461 28.738 0.172 0.000 0.907 31 Q HN 0.698 nan 8.270 nan 0.000 0.433 32 A N 0.615 123.501 122.820 0.110 0.000 2.015 32 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 32 A C 1.870 179.494 177.584 0.067 0.000 1.163 32 A CA 0.874 52.954 52.037 0.072 0.000 0.646 32 A CB -0.353 18.682 19.000 0.059 0.000 0.806 32 A HN 0.292 nan 8.150 nan 0.000 0.448 33 L N -1.647 119.627 121.223 0.085 0.000 2.554 33 L HA 0.172 4.511 4.340 -0.000 0.000 0.226 33 L C 1.637 178.556 176.870 0.081 0.000 1.137 33 L CA 0.649 55.532 54.840 0.072 0.000 0.863 33 L CB -0.089 42.009 42.059 0.065 0.000 0.985 33 L HN 0.593 nan 8.230 nan 0.000 0.451 34 G N -1.400 107.459 108.800 0.099 0.000 2.168 34 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.197 34 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.197 34 G C -0.208 174.758 174.900 0.110 0.000 0.997 34 G CA -0.440 44.706 45.100 0.078 0.000 0.658 34 G HN 0.264 nan 8.290 nan 0.000 0.513 35 W N 1.905 123.195 121.300 -0.017 0.000 2.308 35 W HA 0.504 5.164 4.660 -0.001 0.000 0.324 35 W C -0.207 176.301 176.519 -0.019 0.000 1.387 35 W CA -0.294 57.034 57.345 -0.028 0.000 1.250 35 W CB 0.765 30.204 29.460 -0.034 0.000 1.257 35 W HN 0.314 nan 8.180 nan 0.000 0.554 36 V N 9.235 128.752 119.914 -0.661 0.000 2.409 36 V HA 0.343 4.463 4.120 -0.000 0.000 0.290 36 V C 1.057 176.619 176.094 -0.886 0.000 1.017 36 V CA -0.276 61.596 62.300 -0.713 0.000 0.841 36 V CB 0.421 32.062 31.823 -0.302 0.000 1.003 36 V HN 0.862 nan 8.190 nan 0.000 0.426 37 A N 4.205 126.332 122.820 -1.155 0.000 1.884 37 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 37 A C 2.307 179.872 177.584 -0.031 0.000 1.197 37 A CA 2.710 54.439 52.037 -0.513 0.000 0.637 37 A CB -0.642 18.166 19.000 -0.321 0.000 0.827 37 A HN 1.179 nan 8.150 nan 0.000 0.450 38 S N -1.027 114.654 115.700 -0.031 0.000 2.500 38 S HA -0.055 4.415 4.470 -0.000 0.000 0.239 38 S C 1.578 176.328 174.600 0.250 0.000 0.989 38 S CA 1.367 59.666 58.200 0.165 0.000 0.951 38 S CB -0.166 63.067 63.200 0.054 0.000 0.759 38 S HN 0.579 nan 8.310 nan 0.000 0.523 39 K N 0.590 121.005 120.400 0.026 0.000 2.379 39 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 39 K C 1.164 177.585 176.600 -0.297 0.000 1.031 39 K CA 0.438 56.711 56.287 -0.024 0.000 1.037 39 K CB -0.264 32.197 32.500 -0.064 0.000 0.824 39 K HN 0.532 nan 8.250 nan 0.000 0.516 40 G N 3.668 112.065 108.800 -0.672 0.000 2.341 40 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 40 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 40 G C 0.139 174.809 174.900 -0.383 0.000 1.021 40 G CA 0.835 45.239 45.100 -1.161 0.000 0.905 40 G HN 0.506 nan 8.290 nan 0.000 0.508 41 N N -0.509 118.148 118.700 -0.070 0.000 2.251 41 N HA 0.199 4.939 4.740 -0.000 0.000 0.217 41 N C 1.676 177.275 175.510 0.149 0.000 1.124 41 N CA 0.181 53.255 53.050 0.040 0.000 0.843 41 N CB 0.142 38.649 38.487 0.033 0.000 1.024 41 N HN 0.389 nan 8.380 nan 0.000 0.501 42 L N 1.077 122.421 121.223 0.202 0.000 2.013 42 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 42 L C 2.145 179.048 176.870 0.056 0.000 1.073 42 L CA 2.005 56.872 54.840 0.046 0.000 0.753 42 L CB -0.918 40.958 42.059 -0.305 0.000 0.890 42 L HN 0.302 nan 8.230 nan 0.000 0.432 43 A N -1.079 121.811 122.820 0.116 0.000 2.168 43 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 43 A C 1.987 179.590 177.584 0.032 0.000 1.152 43 A CA 1.414 53.496 52.037 0.075 0.000 0.716 43 A CB -1.046 17.978 19.000 0.041 0.000 0.794 43 A HN 0.694 nan 8.150 nan 0.000 0.465 44 D N -1.661 118.762 120.400 0.038 0.000 2.277 44 D HA -0.049 4.591 4.640 -0.000 0.000 0.209 44 D C 1.680 177.999 176.300 0.031 0.000 0.970 44 D CA 1.190 55.205 54.000 0.026 0.000 0.874 44 D CB -0.755 40.059 40.800 0.024 0.000 0.982 44 D HN 0.645 nan 8.370 nan 0.000 0.504 45 V N -2.982 116.961 119.914 0.049 0.000 3.354 45 V HA 0.641 4.761 4.120 -0.000 0.000 0.258 45 V C 1.192 177.305 176.094 0.031 0.000 1.159 45 V CA 0.584 62.914 62.300 0.050 0.000 1.125 45 V CB -0.203 31.673 31.823 0.088 0.000 0.774 45 V HN 0.657 nan 8.190 nan 0.000 0.464 46 A N 0.918 123.748 122.820 0.016 0.000 3.300 46 A HA 0.728 5.047 4.320 -0.000 0.000 0.300 46 A C -2.976 174.598 177.584 -0.016 0.000 1.099 46 A CA -1.164 50.868 52.037 -0.010 0.000 0.846 46 A CB 0.183 19.163 19.000 -0.033 0.000 1.255 46 A HN 0.342 nan 8.150 nan 0.000 0.519 47 P HA 0.264 nan 4.420 nan 0.000 0.264 47 P C 1.269 178.549 177.300 -0.033 0.000 1.183 47 P CA 2.103 65.193 63.100 -0.017 0.000 0.763 47 P CB 0.751 32.441 31.700 -0.017 0.000 0.807 48 G N 1.582 110.360 108.800 -0.037 0.000 2.175 48 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 48 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 48 G C 0.078 174.923 174.900 -0.092 0.000 0.979 48 G CA 0.144 45.207 45.100 -0.062 0.000 0.663 48 G HN 0.558 nan 8.290 nan 0.000 0.533 49 K N 0.196 120.546 120.400 -0.084 0.000 2.098 49 K HA 0.669 4.989 4.320 -0.000 0.000 0.258 49 K C -0.376 176.113 176.600 -0.184 0.000 0.973 49 K CA -0.406 55.788 56.287 -0.155 0.000 0.898 49 K CB 1.749 34.171 32.500 -0.131 0.000 1.057 49 K HN 0.104 nan 8.250 nan 0.000 0.447 50 S N 1.372 116.866 115.700 -0.343 0.000 2.542 50 S HA 0.436 4.906 4.470 -0.000 0.000 0.293 50 S C -0.317 174.114 174.600 -0.282 0.000 1.089 50 S CA -0.856 57.113 58.200 -0.384 0.000 0.961 50 S CB 1.009 63.911 63.200 -0.496 0.000 1.062 50 S HN 0.335 nan 8.310 nan 0.000 0.483 51 I N 2.578 122.981 120.570 -0.278 0.000 2.496 51 I HA 0.589 4.759 4.170 -0.000 0.000 0.285 51 I C 0.918 177.118 176.117 0.137 0.000 1.080 51 I CA 0.430 61.636 61.300 -0.156 0.000 1.404 51 I CB 0.100 37.898 38.000 -0.337 0.000 1.403 51 I HN 0.826 nan 8.210 nan 0.000 0.539 52 G N 2.516 111.437 108.800 0.201 0.000 2.519 52 G HA2 0.513 4.473 3.960 -0.000 0.000 0.292 52 G HA3 0.513 4.473 3.960 -0.000 0.000 0.292 52 G C -0.048 174.947 174.900 0.159 0.000 1.507 52 G CA 0.120 45.345 45.100 0.208 0.000 0.806 52 G HN 0.969 nan 8.290 nan 0.000 0.523 53 G N -0.364 108.538 108.800 0.171 0.000 2.176 53 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 53 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 53 G C -0.067 174.903 174.900 0.117 0.000 0.986 53 G CA 0.448 45.661 45.100 0.188 0.000 0.643 53 G HN 0.784 nan 8.290 nan 0.000 0.522 54 D N 0.367 120.830 120.400 0.105 0.000 2.348 54 D HA 0.432 5.072 4.640 -0.000 0.000 0.249 54 D C 1.059 177.394 176.300 0.058 0.000 1.110 54 D CA -0.360 53.688 54.000 0.081 0.000 0.967 54 D CB 0.917 41.776 40.800 0.098 0.000 1.139 54 D HN 0.016 nan 8.370 nan 0.000 0.466 55 I N 1.259 121.853 120.570 0.039 0.000 2.588 55 I HA 0.004 4.174 4.170 -0.000 0.000 0.283 55 I C 0.151 176.307 176.117 0.066 0.000 1.119 55 I CA 0.068 61.384 61.300 0.026 0.000 1.419 55 I CB -0.163 37.833 38.000 -0.007 0.000 1.394 55 I HN 0.211 nan 8.210 nan 0.000 0.562 56 F N 5.330 125.239 119.950 -0.068 0.000 2.375 56 F HA 0.271 4.798 4.527 -0.000 0.000 0.361 56 F C 1.225 176.965 175.800 -0.100 0.000 1.117 56 F CA -0.194 57.731 58.000 -0.125 0.000 1.037 56 F CB 1.315 40.234 39.000 -0.135 0.000 1.192 56 F HN 0.459 nan 8.300 nan 0.000 0.452 57 S N 3.581 118.899 115.700 -0.637 0.000 2.474 57 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 57 S C 0.856 175.156 174.600 -0.501 0.000 0.997 57 S CA 1.000 58.929 58.200 -0.452 0.000 0.949 57 S CB -0.608 62.377 63.200 -0.357 0.000 0.766 57 S HN 0.822 nan 8.310 nan 0.000 0.517 58 N N 0.908 119.042 118.700 -0.943 0.000 2.721 58 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 58 N C 0.614 175.930 175.510 -0.322 0.000 1.072 58 N CA 0.423 53.161 53.050 -0.519 0.000 0.710 58 N CB -1.137 37.188 38.487 -0.271 0.000 0.993 58 N HN 0.443 nan 8.380 nan 0.000 0.547 59 R N -0.273 120.015 120.500 -0.354 0.000 2.127 59 R HA -0.144 4.195 4.340 -0.000 0.000 0.238 59 R C 0.995 177.221 176.300 -0.123 0.000 1.134 59 R CA 1.759 57.738 56.100 -0.202 0.000 0.975 59 R CB -0.060 30.126 30.300 -0.191 0.000 0.865 59 R HN 0.442 nan 8.270 nan 0.000 0.447 60 E N -0.860 119.280 120.200 -0.099 0.000 2.427 60 E HA 0.055 4.405 4.350 -0.000 0.000 0.196 60 E C 0.991 177.573 176.600 -0.030 0.000 1.028 60 E CA 0.664 57.047 56.400 -0.029 0.000 0.864 60 E CB 0.285 30.008 29.700 0.039 0.000 0.813 60 E HN 0.463 nan 8.360 nan 0.000 0.514 61 G N -0.143 108.613 108.800 -0.072 0.000 2.179 61 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.257 61 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.257 61 G C 1.153 175.999 174.900 -0.089 0.000 1.010 61 G CA 0.897 45.949 45.100 -0.081 0.000 0.736 61 G HN 0.499 nan 8.290 nan 0.000 0.513 62 K N -0.876 119.474 120.400 -0.083 0.000 2.217 62 K HA 0.583 4.903 4.320 -0.000 0.000 0.202 62 K C 1.250 177.659 176.600 -0.318 0.000 1.051 62 K CA 1.383 57.633 56.287 -0.060 0.000 0.952 62 K CB 0.009 32.640 32.500 0.217 0.000 0.736 62 K HN 0.662 nan 8.250 nan 0.000 0.453 63 L N 0.723 121.586 121.223 -0.599 0.000 2.360 63 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 63 L C -2.449 174.169 176.870 -0.419 0.000 1.057 63 L CA -2.555 51.733 54.840 -0.920 0.000 0.803 63 L CB 1.731 42.751 42.059 -1.732 0.000 1.207 63 L HN -0.019 nan 8.230 nan 0.000 0.445 64 P HA 0.048 nan 4.420 nan 0.000 0.261 64 P C -0.298 177.114 177.300 0.187 0.000 1.203 64 P CA 0.035 63.165 63.100 0.049 0.000 0.767 64 P CB 0.417 32.206 31.700 0.149 0.000 0.785 65 G N 3.119 111.980 108.800 0.102 0.000 2.388 65 G HA2 0.679 4.639 3.960 -0.000 0.000 0.330 65 G HA3 0.679 4.639 3.960 -0.000 0.000 0.330 65 G C -0.989 173.953 174.900 0.070 0.000 1.142 65 G CA -0.651 44.527 45.100 0.129 0.000 0.908 65 G HN 0.536 nan 8.290 nan 0.000 0.473 66 K N -0.131 120.299 120.400 0.049 0.000 2.562 66 K HA 0.563 4.882 4.320 -0.000 0.000 0.267 66 K C -0.658 175.930 176.600 -0.020 0.000 0.938 66 K CA -0.738 55.551 56.287 0.005 0.000 0.840 66 K CB 1.561 34.055 32.500 -0.009 0.000 1.390 66 K HN 0.417 nan 8.250 nan 0.000 0.428 67 S N 0.888 116.574 115.700 -0.022 0.000 2.575 67 S HA 0.326 4.796 4.470 -0.000 0.000 0.295 67 S C 1.229 175.799 174.600 -0.051 0.000 1.267 67 S CA 1.868 60.049 58.200 -0.032 0.000 1.074 67 S CB -0.628 62.556 63.200 -0.026 0.000 0.829 67 S HN 1.253 nan 8.310 nan 0.000 0.497 68 G N 4.260 113.023 108.800 -0.062 0.000 2.268 68 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.240 68 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.240 68 G C 0.208 175.028 174.900 -0.132 0.000 1.010 68 G CA 0.277 45.326 45.100 -0.084 0.000 0.618 68 G HN 0.874 nan 8.290 nan 0.000 0.516 69 R N 1.859 122.269 120.500 -0.151 0.000 2.340 69 R HA 0.537 4.877 4.340 -0.000 0.000 0.300 69 R C 0.049 176.185 176.300 -0.274 0.000 1.069 69 R CA 0.637 56.577 56.100 -0.268 0.000 0.984 69 R CB 0.416 30.540 30.300 -0.295 0.000 1.003 69 R HN 0.336 nan 8.270 nan 0.000 0.459 70 T N 0.914 115.244 114.554 -0.373 0.000 2.856 70 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 70 T C -0.838 173.597 174.700 -0.442 0.000 1.008 70 T CA -0.759 61.176 62.100 -0.275 0.000 0.997 70 T CB 1.034 69.783 68.868 -0.199 0.000 0.992 70 T HN 0.565 nan 8.240 nan 0.000 0.454 71 W N 1.037 122.231 121.300 -0.176 0.000 2.606 71 W HA 0.682 5.342 4.660 0.000 0.000 0.332 71 W C 0.511 176.889 176.519 -0.235 0.000 1.052 71 W CA -0.962 56.264 57.345 -0.198 0.000 1.223 71 W CB 1.796 31.230 29.460 -0.043 0.000 1.383 71 W HN 0.485 nan 8.180 nan 0.000 0.524 72 R N 1.427 121.792 120.500 -0.224 0.000 2.854 72 R HA 0.545 4.885 4.340 -0.000 0.000 0.271 72 R C -0.915 175.230 176.300 -0.259 0.000 0.994 72 R CA -1.150 54.733 56.100 -0.361 0.000 0.945 72 R CB 2.303 32.148 30.300 -0.759 0.000 1.194 72 R HN 0.505 nan 8.270 nan 0.000 0.476 73 E N 0.338 120.544 120.200 0.010 0.000 2.369 73 E HA 0.798 5.147 4.350 -0.000 0.000 0.270 73 E C -1.628 175.114 176.600 0.236 0.000 0.909 73 E CA -1.097 55.408 56.400 0.176 0.000 0.775 73 E CB 2.059 31.899 29.700 0.233 0.000 1.270 73 E HN 0.632 nan 8.360 nan 0.000 0.445 74 A N 1.298 124.257 122.820 0.231 0.000 2.549 74 A HA 0.586 4.906 4.320 -0.000 0.000 0.297 74 A C -1.451 176.227 177.584 0.156 0.000 1.061 74 A CA -1.017 51.105 52.037 0.142 0.000 0.690 74 A CB 1.120 20.047 19.000 -0.121 0.000 1.287 74 A HN 0.596 nan 8.150 nan 0.000 0.402 75 D N 1.119 121.646 120.400 0.211 0.000 2.382 75 D HA 0.463 5.103 4.640 -0.000 0.000 0.245 75 D C -0.034 176.356 176.300 0.150 0.000 1.120 75 D CA 0.586 54.672 54.000 0.144 0.000 0.890 75 D CB 0.621 41.460 40.800 0.065 0.000 1.201 75 D HN 0.290 nan 8.370 nan 0.000 0.433 76 I N 2.288 122.849 120.570 -0.015 0.000 2.646 76 I HA 0.198 4.368 4.170 -0.000 0.000 0.299 76 I C 0.427 176.462 176.117 -0.136 0.000 1.036 76 I CA -0.614 60.571 61.300 -0.191 0.000 1.074 76 I CB 1.606 39.178 38.000 -0.713 0.000 1.258 76 I HN 0.368 nan 8.210 nan 0.000 0.430 77 N N 2.472 121.098 118.700 -0.122 0.000 2.741 77 N HA -0.294 4.445 4.740 -0.000 0.000 0.251 77 N C -0.471 175.033 175.510 -0.010 0.000 1.112 77 N CA 0.785 53.795 53.050 -0.068 0.000 0.750 77 N CB -1.693 36.752 38.487 -0.068 0.000 1.119 77 N HN 0.641 nan 8.380 nan 0.000 0.561 78 Y N 1.194 121.442 120.300 -0.087 0.000 2.335 78 Y HA 0.369 4.919 4.550 -0.000 0.000 0.331 78 Y C 1.833 177.679 175.900 -0.090 0.000 1.094 78 Y CA 1.064 59.117 58.100 -0.078 0.000 1.253 78 Y CB 0.809 39.215 38.460 -0.089 0.000 1.203 78 Y HN 0.188 nan 8.280 nan 0.000 0.508 79 T N -0.396 113.601 114.554 -0.927 0.000 3.232 79 T HA 0.345 4.695 4.350 -0.000 0.000 0.259 79 T C 0.089 174.272 174.700 -0.862 0.000 0.987 79 T CA 0.455 62.175 62.100 -0.634 0.000 1.096 79 T CB -0.317 68.354 68.868 -0.328 0.000 1.131 79 T HN 0.681 nan 8.240 nan 0.000 0.445 80 S N -0.647 114.456 115.700 -0.995 0.000 2.611 80 S HA 0.673 5.143 4.470 -0.000 0.000 0.268 80 S C 0.296 174.735 174.600 -0.268 0.000 1.156 80 S CA -0.063 57.818 58.200 -0.531 0.000 0.817 80 S CB 1.124 64.191 63.200 -0.221 0.000 1.122 80 S HN 1.817 nan 8.310 nan 0.000 0.466 81 G N 0.466 109.260 108.800 -0.010 0.000 2.584 81 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.229 81 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.229 81 G C -0.614 174.367 174.900 0.135 0.000 1.320 81 G CA -0.280 44.849 45.100 0.049 0.000 0.891 81 G HN 1.135 nan 8.290 nan 0.000 0.573 82 F N 1.643 121.717 119.950 0.207 0.000 2.450 82 F HA 0.492 5.019 4.527 0.000 0.000 0.339 82 F C 1.819 177.780 175.800 0.269 0.000 1.146 82 F CA 0.136 58.269 58.000 0.222 0.000 1.267 82 F CB 0.551 39.634 39.000 0.139 0.000 1.178 82 F HN 0.439 nan 8.300 nan 0.000 0.585 83 R N 1.677 122.415 120.500 0.397 0.000 2.594 83 R HA 0.110 4.450 4.340 -0.000 0.000 0.272 83 R C 0.089 176.532 176.300 0.238 0.000 1.074 83 R CA -0.552 55.714 56.100 0.276 0.000 1.105 83 R CB 0.266 30.647 30.300 0.135 0.000 1.008 83 R HN 0.693 nan 8.270 nan 0.000 0.472 84 N N -0.424 118.403 118.700 0.212 0.000 2.452 84 N HA -0.000 4.740 4.740 -0.000 0.000 0.296 84 N C 0.305 175.879 175.510 0.106 0.000 1.304 84 N CA -0.393 52.740 53.050 0.138 0.000 0.956 84 N CB 0.212 38.772 38.487 0.122 0.000 1.106 84 N HN 0.455 nan 8.380 nan 0.000 0.555 85 S N -3.256 112.490 115.700 0.077 0.000 2.540 85 S HA 0.185 4.655 4.470 -0.000 0.000 0.218 85 S C -0.662 173.953 174.600 0.025 0.000 0.977 85 S CA -0.563 57.677 58.200 0.066 0.000 0.918 85 S CB -0.433 62.793 63.200 0.044 0.000 0.806 85 S HN 0.462 nan 8.310 nan 0.000 0.496 86 D N 2.903 123.334 120.400 0.052 0.000 2.295 86 D HA 0.470 5.110 4.640 -0.000 0.000 0.248 86 D C 0.064 176.376 176.300 0.021 0.000 1.154 86 D CA -0.003 54.048 54.000 0.085 0.000 0.857 86 D CB 0.788 41.610 40.800 0.038 0.000 1.117 86 D HN 0.170 nan 8.370 nan 0.000 0.468 87 R N 1.664 122.218 120.500 0.090 0.000 2.698 87 R HA 0.519 4.859 4.340 -0.000 0.000 0.275 87 R C -0.677 175.800 176.300 0.295 0.000 1.001 87 R CA -0.842 55.309 56.100 0.084 0.000 0.896 87 R CB 2.189 32.451 30.300 -0.062 0.000 1.218 87 R HN 0.440 nan 8.270 nan 0.000 0.462 88 I N 2.315 123.046 120.570 0.269 0.000 2.412 88 I HA 0.361 4.531 4.170 -0.000 0.000 0.296 88 I C -0.963 175.371 176.117 0.363 0.000 0.987 88 I CA -0.869 60.658 61.300 0.379 0.000 1.180 88 I CB 0.967 39.159 38.000 0.321 0.000 1.340 88 I HN 0.240 nan 8.210 nan 0.000 0.455 89 L N 8.372 129.829 121.223 0.390 0.000 2.341 89 L HA 0.476 4.816 4.340 -0.000 0.000 0.278 89 L C -1.152 176.078 176.870 0.600 0.000 1.005 89 L CA -0.666 54.380 54.840 0.344 0.000 0.818 89 L CB 1.289 43.376 42.059 0.046 0.000 1.259 89 L HN 0.610 nan 8.230 nan 0.000 0.418 90 Y N 0.403 120.942 120.300 0.398 0.000 2.457 90 Y HA 0.703 5.253 4.550 -0.000 0.000 0.343 90 Y C -0.091 175.756 175.900 -0.088 0.000 0.994 90 Y CA -1.315 56.934 58.100 0.247 0.000 1.031 90 Y CB 1.254 39.847 38.460 0.222 0.000 1.246 90 Y HN 0.555 nan 8.280 nan 0.000 0.449 91 S N 0.569 115.941 115.700 -0.546 0.000 2.713 91 S HA 0.339 4.809 4.470 -0.000 0.000 0.283 91 S C 0.851 174.859 174.600 -0.988 0.000 1.161 91 S CA -0.152 57.369 58.200 -1.132 0.000 0.999 91 S CB 1.232 63.420 63.200 -1.685 0.000 1.039 91 S HN 1.059 nan 8.310 nan 0.000 0.548 92 S N 0.010 115.173 115.700 -0.896 0.000 2.442 92 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 92 S C 0.714 174.731 174.600 -0.972 0.000 1.007 92 S CA 0.972 58.663 58.200 -0.848 0.000 0.965 92 S CB -0.784 62.105 63.200 -0.518 0.000 0.773 92 S HN 0.894 nan 8.310 nan 0.000 0.504 93 D N -0.840 119.096 120.400 -0.774 0.000 2.463 93 D HA 0.073 4.713 4.640 -0.000 0.000 0.224 93 D C -0.457 175.666 176.300 -0.294 0.000 1.174 93 D CA -0.838 52.874 54.000 -0.479 0.000 0.829 93 D CB -1.419 39.231 40.800 -0.251 0.000 0.993 93 D HN 0.585 nan 8.370 nan 0.000 0.497 94 W N 0.407 121.609 121.300 -0.165 0.000 5.361 94 W HA -0.231 4.429 4.660 -0.000 0.000 0.385 94 W C -0.503 176.018 176.519 0.004 0.000 1.458 94 W CA -0.395 56.907 57.345 -0.072 0.000 0.922 94 W CB -2.295 27.106 29.460 -0.097 0.000 2.606 94 W HN 0.084 nan 8.180 nan 0.000 1.450 95 L N 1.380 122.649 121.223 0.076 0.000 2.349 95 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 95 L C 0.835 177.932 176.870 0.378 0.000 1.115 95 L CA -0.561 54.410 54.840 0.219 0.000 0.820 95 L CB 0.474 42.712 42.059 0.299 0.000 1.135 95 L HN -0.024 nan 8.230 nan 0.000 0.445 96 I N 3.127 123.901 120.570 0.340 0.000 2.439 96 I HA 0.354 4.524 4.170 -0.000 0.000 0.285 96 I C -1.012 175.250 176.117 0.241 0.000 1.021 96 I CA -0.513 61.012 61.300 0.375 0.000 1.091 96 I CB 1.370 39.534 38.000 0.273 0.000 1.242 96 I HN 0.391 nan 8.210 nan 0.000 0.439 97 Y N 4.897 125.356 120.300 0.265 0.000 2.598 97 Y HA 0.579 5.129 4.550 -0.000 0.000 0.340 97 Y C -0.146 175.869 175.900 0.191 0.000 1.038 97 Y CA -0.948 57.251 58.100 0.165 0.000 1.100 97 Y CB 2.068 40.558 38.460 0.050 0.000 1.281 97 Y HN 0.429 nan 8.280 nan 0.000 0.488 98 K N -0.581 119.992 120.400 0.288 0.000 2.385 98 K HA 0.837 5.157 4.320 -0.000 0.000 0.248 98 K C -1.332 175.351 176.600 0.139 0.000 0.955 98 K CA -0.894 55.489 56.287 0.161 0.000 0.816 98 K CB 2.457 34.729 32.500 -0.379 0.000 1.250 98 K HN 0.562 nan 8.250 nan 0.000 0.434 99 T N -0.086 114.526 114.554 0.096 0.000 2.952 99 T HA 0.300 4.650 4.350 -0.000 0.000 0.305 99 T C -0.128 174.564 174.700 -0.014 0.000 1.064 99 T CA -0.373 61.658 62.100 -0.114 0.000 1.008 99 T CB 1.527 70.149 68.868 -0.410 0.000 1.078 99 T HN 0.799 nan 8.240 nan 0.000 0.459 100 T N -0.267 114.251 114.554 -0.060 0.000 3.040 100 T HA 0.249 4.598 4.350 -0.000 0.000 0.266 100 T C 0.193 174.881 174.700 -0.020 0.000 1.005 100 T CA 0.094 62.213 62.100 0.032 0.000 0.906 100 T CB -0.065 68.833 68.868 0.049 0.000 1.082 100 T HN 0.625 nan 8.240 nan 0.000 0.531 101 D N 0.213 120.557 120.400 -0.093 0.000 2.720 101 D HA 0.099 4.739 4.640 -0.000 0.000 0.285 101 D C 0.275 176.551 176.300 -0.040 0.000 1.359 101 D CA -0.682 53.281 54.000 -0.061 0.000 0.818 101 D CB -1.190 39.567 40.800 -0.071 0.000 1.108 101 D HN 0.454 nan 8.370 nan 0.000 0.474 102 H N 1.285 120.200 119.070 -0.257 0.000 2.672 102 H HA -0.293 4.264 4.556 0.000 0.000 0.325 102 H C -0.639 174.535 175.328 -0.257 0.000 1.158 102 H CA 1.152 56.980 56.048 -0.367 0.000 1.134 102 H CB -1.436 28.264 29.762 -0.104 0.000 1.553 102 H HN 0.427 nan 8.280 nan 0.000 0.419 103 Y N -2.261 117.847 120.300 -0.319 0.000 4.729 103 Y HA -0.321 4.229 4.550 -0.000 0.000 0.239 103 Y C 1.633 177.273 175.900 -0.433 0.000 1.043 103 Y CA 1.237 59.069 58.100 -0.446 0.000 2.045 103 Y CB -1.879 36.575 38.460 -0.010 0.000 1.599 103 Y HN 0.438 nan 8.280 nan 0.000 0.655 104 Q N 0.286 119.924 119.800 -0.272 0.000 2.165 104 Q HA 0.095 4.434 4.340 -0.000 0.000 0.197 104 Q C 1.242 177.087 176.000 -0.259 0.000 0.952 104 Q CA 1.720 57.434 55.803 -0.149 0.000 0.848 104 Q CB 0.392 29.096 28.738 -0.056 0.000 0.931 104 Q HN 0.636 nan 8.270 nan 0.000 0.470 105 T N -2.152 112.139 114.554 -0.439 0.000 2.906 105 T HA 0.694 5.044 4.350 -0.000 0.000 0.295 105 T C -0.731 173.621 174.700 -0.581 0.000 1.061 105 T CA -0.727 61.175 62.100 -0.330 0.000 1.000 105 T CB 1.390 70.177 68.868 -0.135 0.000 1.103 105 T HN -0.097 nan 8.240 nan 0.000 0.486 106 F N -0.001 119.948 119.950 -0.001 0.000 2.588 106 F HA 0.691 5.219 4.527 0.000 0.000 0.314 106 F C 0.237 176.097 175.800 0.100 0.000 1.069 106 F CA -0.782 57.238 58.000 0.032 0.000 0.931 106 F CB 2.913 41.904 39.000 -0.015 0.000 1.260 106 F HN 0.645 nan 8.300 nan 0.000 0.465 107 T N 1.486 116.226 114.554 0.310 0.000 2.848 107 T HA 0.268 4.618 4.350 -0.000 0.000 0.285 107 T C -0.826 173.907 174.700 0.054 0.000 0.995 107 T CA -0.957 61.230 62.100 0.145 0.000 0.970 107 T CB 1.711 70.575 68.868 -0.006 0.000 0.976 107 T HN 0.448 nan 8.240 nan 0.000 0.441 108 K N 3.166 123.455 120.400 -0.185 0.000 2.322 108 K HA 0.344 4.664 4.320 -0.000 0.000 0.283 108 K C 0.523 176.946 176.600 -0.295 0.000 1.042 108 K CA -0.290 55.590 56.287 -0.679 0.000 0.958 108 K CB 0.383 32.397 32.500 -0.809 0.000 0.984 108 K HN 0.598 nan 8.250 nan 0.000 0.473 109 I N 2.168 122.599 120.570 -0.231 0.000 3.616 109 I HA 0.128 4.298 4.170 -0.000 0.000 0.296 109 I C 0.768 176.846 176.117 -0.065 0.000 1.226 109 I CA -0.310 60.931 61.300 -0.098 0.000 1.394 109 I CB 0.068 38.057 38.000 -0.019 0.000 1.171 109 I HN 0.349 nan 8.210 nan 0.000 0.442 110 R N 0.000 120.457 120.500 -0.072 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 110 R CB 0.000 30.332 30.300 0.054 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535