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 3f1e_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.290 177.300 -0.016 0.000 1.155 2 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 2 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 3 I N 1.209 121.770 120.570 -0.015 0.000 2.452 3 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 3 I C 1.371 177.484 176.117 -0.007 0.000 1.079 3 I CA 0.011 61.306 61.300 -0.007 0.000 1.387 3 I CB 0.304 38.301 38.000 -0.004 0.000 1.404 3 I HN 0.404 nan 8.210 nan 0.000 0.522 4 T N 4.528 119.079 114.554 -0.006 0.000 2.902 4 T HA 0.065 4.415 4.350 -0.000 0.000 0.301 4 T C 1.361 176.057 174.700 -0.007 0.000 1.012 4 T CA -0.646 61.450 62.100 -0.007 0.000 1.151 4 T CB 0.725 69.590 68.868 -0.006 0.000 0.946 4 T HN 0.766 nan 8.240 nan 0.000 0.542 5 K N 3.585 123.980 120.400 -0.008 0.000 2.152 5 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 5 K C 1.700 178.294 176.600 -0.011 0.000 1.048 5 K CA 2.002 58.283 56.287 -0.009 0.000 0.933 5 K CB -0.608 31.886 32.500 -0.010 0.000 0.721 5 K HN 0.899 nan 8.250 nan 0.000 0.447 6 E N 1.036 121.230 120.200 -0.011 0.000 2.047 6 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 6 E C 2.039 178.630 176.600 -0.016 0.000 0.987 6 E CA 1.147 57.538 56.400 -0.014 0.000 0.799 6 E CB -0.032 29.661 29.700 -0.013 0.000 0.752 6 E HN 0.574 nan 8.360 nan 0.000 0.449 7 E N 0.158 120.352 120.200 -0.012 0.000 2.204 7 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 7 E C 2.076 178.672 176.600 -0.007 0.000 0.989 7 E CA 0.561 56.955 56.400 -0.010 0.000 0.824 7 E CB 0.159 29.856 29.700 -0.004 0.000 0.756 7 E HN 0.009 nan 8.360 nan 0.000 0.477 8 K N 0.375 120.772 120.400 -0.006 0.000 2.026 8 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 8 K C 2.135 178.731 176.600 -0.006 0.000 1.048 8 K CA 1.178 57.464 56.287 -0.001 0.000 0.929 8 K CB -0.006 32.492 32.500 -0.003 0.000 0.713 8 K HN 0.195 nan 8.250 nan 0.000 0.439 9 Q N 0.816 120.607 119.800 -0.016 0.000 2.020 9 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 9 Q C 2.062 178.038 176.000 -0.040 0.000 0.982 9 Q CA 1.279 57.066 55.803 -0.027 0.000 0.838 9 Q CB -0.255 28.466 28.738 -0.029 0.000 0.899 9 Q HN 0.303 nan 8.270 nan 0.000 0.423 10 K N 0.046 120.420 120.400 -0.043 0.000 2.127 10 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 10 K C 2.136 178.678 176.600 -0.097 0.000 1.050 10 K CA 1.943 58.191 56.287 -0.066 0.000 0.929 10 K CB -0.273 32.196 32.500 -0.053 0.000 0.715 10 K HN 0.070 nan 8.250 nan 0.000 0.457 11 V N 1.113 120.996 119.914 -0.052 0.000 2.323 11 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 11 V C 2.203 178.298 176.094 0.002 0.000 1.041 11 V CA 1.441 63.727 62.300 -0.023 0.000 1.025 11 V CB -0.496 31.375 31.823 0.080 0.000 0.656 11 V HN 0.250 nan 8.190 nan 0.000 0.451 12 I N 0.253 120.832 120.570 0.014 0.000 2.113 12 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 12 I C 2.954 179.049 176.117 -0.038 0.000 1.064 12 I CA 1.735 63.043 61.300 0.013 0.000 1.320 12 I CB -0.457 37.536 38.000 -0.013 0.000 1.028 12 I HN 0.372 nan 8.210 nan 0.000 0.406 13 Q N 0.331 120.081 119.800 -0.084 0.000 2.030 13 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 13 Q C 2.064 177.963 176.000 -0.168 0.000 0.986 13 Q CA 1.406 57.142 55.803 -0.112 0.000 0.843 13 Q CB -0.643 28.032 28.738 -0.104 0.000 0.904 13 Q HN 0.508 nan 8.270 nan 0.000 0.420 14 E N -0.448 119.570 120.200 -0.302 0.000 2.331 14 E HA -0.102 4.248 4.350 -0.000 0.000 0.199 14 E C 1.019 177.246 176.600 -0.621 0.000 1.008 14 E CA 0.763 56.830 56.400 -0.555 0.000 0.843 14 E CB 0.033 29.202 29.700 -0.885 0.000 0.761 14 E HN 0.411 nan 8.360 nan 0.000 0.507 15 F N -1.130 118.807 119.950 -0.022 0.000 2.798 15 F HA 0.321 4.848 4.527 -0.000 0.000 0.328 15 F C 0.703 176.490 175.800 -0.021 0.000 1.098 15 F CA -0.576 57.416 58.000 -0.013 0.000 1.172 15 F CB 0.615 39.612 39.000 -0.006 0.000 1.072 15 F HN -0.215 nan 8.300 nan 0.000 0.555 16 A N 2.086 124.948 122.820 0.070 0.000 2.522 16 A HA 0.140 4.460 4.320 -0.000 0.000 0.256 16 A C 1.435 179.027 177.584 0.013 0.000 1.086 16 A CA -0.345 51.671 52.037 -0.034 0.000 0.763 16 A CB 0.011 18.913 19.000 -0.164 0.000 1.024 16 A HN 0.576 nan 8.150 nan 0.000 0.502 17 R N 2.126 122.679 120.500 0.089 0.000 2.319 17 R HA 0.268 4.608 4.340 -0.000 0.000 0.204 17 R C -0.656 175.828 176.300 0.306 0.000 0.954 17 R CA 0.339 56.552 56.100 0.189 0.000 1.066 17 R CB -0.549 29.884 30.300 0.222 0.000 0.991 17 R HN 0.881 nan 8.270 nan 0.000 0.486 18 F N -2.761 117.210 119.950 0.036 0.000 2.660 18 F HA 0.457 4.984 4.527 -0.000 0.000 0.320 18 F C -3.191 172.622 175.800 0.020 0.000 1.099 18 F CA -2.967 55.047 58.000 0.025 0.000 1.061 18 F CB 0.610 39.625 39.000 0.024 0.000 1.300 18 F HN -0.241 nan 8.300 nan 0.000 0.479 19 P HA 0.242 nan 4.420 nan 0.000 0.257 19 P C 0.836 177.999 177.300 -0.228 0.000 1.162 19 P CA 2.280 65.315 63.100 -0.108 0.000 0.762 19 P CB 0.510 32.216 31.700 0.011 0.000 0.753 20 G N 2.493 111.123 108.800 -0.283 0.000 2.194 20 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.236 20 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.236 20 G C 0.112 174.769 174.900 -0.406 0.000 0.987 20 G CA -0.045 44.907 45.100 -0.246 0.000 0.635 20 G HN 0.667 nan 8.290 nan 0.000 0.520 21 D N 1.946 121.865 120.400 -0.800 0.000 2.346 21 D HA 0.409 5.049 4.640 -0.000 0.000 0.267 21 D C 1.402 177.538 176.300 -0.273 0.000 1.320 21 D CA 0.951 54.488 54.000 -0.772 0.000 0.951 21 D CB 0.297 40.497 40.800 -1.000 0.000 1.079 21 D HN 0.429 nan 8.370 nan 0.000 0.509 22 T N 0.749 115.223 114.554 -0.133 0.000 3.308 22 T HA 0.513 4.863 4.350 -0.000 0.000 0.270 22 T C 0.875 175.569 174.700 -0.010 0.000 0.992 22 T CA -0.225 61.841 62.100 -0.057 0.000 0.931 22 T CB 0.291 69.134 68.868 -0.042 0.000 1.142 22 T HN 0.332 nan 8.240 nan 0.000 0.525 23 G N 0.087 108.894 108.800 0.011 0.000 4.260 23 G HA2 0.226 4.186 3.960 -0.000 0.000 0.204 23 G HA3 0.226 4.186 3.960 -0.000 0.000 0.204 23 G C -0.005 174.932 174.900 0.061 0.000 0.952 23 G CA -0.028 45.093 45.100 0.035 0.000 0.815 23 G HN 0.548 nan 8.290 nan 0.000 0.465 24 S N 0.803 116.553 115.700 0.084 0.000 2.568 24 S HA 0.310 4.780 4.470 -0.000 0.000 0.282 24 S C 2.273 176.925 174.600 0.086 0.000 1.338 24 S CA 1.112 59.383 58.200 0.117 0.000 1.045 24 S CB 0.960 64.253 63.200 0.154 0.000 0.873 24 S HN 0.817 nan 8.310 nan 0.000 0.516 25 T N 1.800 116.415 114.554 0.101 0.000 2.778 25 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 25 T C 1.331 176.068 174.700 0.061 0.000 1.050 25 T CA 1.555 63.709 62.100 0.090 0.000 1.137 25 T CB -0.517 68.450 68.868 0.166 0.000 0.860 25 T HN 0.768 nan 8.240 nan 0.000 0.468 26 E N 1.684 121.919 120.200 0.058 0.000 2.012 26 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 26 E C 2.603 179.188 176.600 -0.025 0.000 1.007 26 E CA 1.495 57.892 56.400 -0.005 0.000 0.816 26 E CB -1.159 28.558 29.700 0.029 0.000 0.762 26 E HN 0.583 nan 8.360 nan 0.000 0.451 27 V N 1.976 121.919 119.914 0.048 0.000 2.252 27 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 27 V C 2.614 178.728 176.094 0.032 0.000 1.056 27 V CA 2.431 64.775 62.300 0.073 0.000 1.022 27 V CB -1.279 30.585 31.823 0.069 0.000 0.641 27 V HN 0.193 nan 8.190 nan 0.000 0.445 28 Q N -0.061 119.752 119.800 0.022 0.000 2.096 28 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 28 Q C 2.376 178.374 176.000 -0.003 0.000 0.993 28 Q CA 2.266 58.075 55.803 0.010 0.000 0.862 28 Q CB -0.680 28.061 28.738 0.006 0.000 0.915 28 Q HN 0.573 nan 8.270 nan 0.000 0.416 29 V N 1.107 121.011 119.914 -0.016 0.000 2.215 29 V HA -0.358 3.762 4.120 -0.000 0.000 0.246 29 V C 2.354 178.414 176.094 -0.057 0.000 1.047 29 V CA 2.085 64.362 62.300 -0.037 0.000 0.999 29 V CB -1.224 30.566 31.823 -0.055 0.000 0.635 29 V HN 0.529 nan 8.190 nan 0.000 0.450 30 A N -0.662 122.087 122.820 -0.119 0.000 1.915 30 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 30 A C 2.156 179.751 177.584 0.018 0.000 1.198 30 A CA 2.561 54.544 52.037 -0.090 0.000 0.647 30 A CB -0.824 18.119 19.000 -0.094 0.000 0.825 30 A HN 0.446 nan 8.150 nan 0.000 0.456 31 L N -0.505 120.737 121.223 0.031 0.000 2.042 31 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 31 L C 2.517 179.397 176.870 0.017 0.000 1.076 31 L CA 1.744 56.605 54.840 0.035 0.000 0.749 31 L CB -0.541 41.534 42.059 0.027 0.000 0.893 31 L HN 0.466 nan 8.230 nan 0.000 0.432 32 L N -1.996 119.229 121.223 0.004 0.000 2.023 32 L HA -0.191 4.149 4.340 -0.000 0.000 0.205 32 L C 2.310 179.180 176.870 0.000 0.000 1.073 32 L CA 1.615 56.454 54.840 -0.001 0.000 0.745 32 L CB -1.249 40.806 42.059 -0.006 0.000 0.900 32 L HN 0.218 nan 8.230 nan 0.000 0.435 33 T N 0.770 115.321 114.554 -0.006 0.000 2.680 33 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 33 T C 1.788 176.495 174.700 0.012 0.000 1.033 33 T CA 1.820 63.917 62.100 -0.004 0.000 1.152 33 T CB -0.362 68.490 68.868 -0.025 0.000 0.859 33 T HN 0.114 nan 8.240 nan 0.000 0.452 34 L N 0.867 122.104 121.223 0.023 0.000 2.023 34 L HA 0.173 4.513 4.340 -0.000 0.000 0.205 34 L C 2.543 179.426 176.870 0.021 0.000 1.073 34 L CA 1.699 56.559 54.840 0.032 0.000 0.745 34 L CB -0.606 41.480 42.059 0.045 0.000 0.900 34 L HN 0.011 nan 8.230 nan 0.000 0.435 35 R N -0.590 119.918 120.500 0.013 0.000 2.120 35 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 35 R C 2.250 178.554 176.300 0.006 0.000 1.123 35 R CA 1.598 57.701 56.100 0.005 0.000 0.975 35 R CB -0.290 30.008 30.300 -0.003 0.000 0.866 35 R HN 0.465 nan 8.270 nan 0.000 0.446 36 I N 0.534 121.108 120.570 0.007 0.000 2.133 36 I HA -0.305 3.865 4.170 -0.000 0.000 0.238 36 I C 1.693 177.823 176.117 0.022 0.000 1.074 36 I CA 1.731 63.036 61.300 0.009 0.000 1.342 36 I CB -0.430 37.572 38.000 0.005 0.000 1.053 36 I HN 0.347 nan 8.210 nan 0.000 0.404 37 N N 0.223 118.938 118.700 0.024 0.000 2.149 37 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 37 N C 1.972 177.506 175.510 0.040 0.000 1.019 37 N CA 0.797 53.866 53.050 0.032 0.000 0.857 37 N CB -0.082 38.423 38.487 0.029 0.000 0.997 37 N HN 0.298 nan 8.380 nan 0.000 0.426 38 R N 1.117 121.638 120.500 0.035 0.000 2.088 38 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 38 R C 2.266 178.604 176.300 0.062 0.000 1.136 38 R CA 0.924 57.048 56.100 0.040 0.000 0.926 38 R CB -0.831 29.482 30.300 0.022 0.000 0.837 38 R HN 0.245 nan 8.270 nan 0.000 0.429 39 L N 1.086 122.338 121.223 0.049 0.000 2.189 39 L HA -0.195 4.145 4.340 -0.000 0.000 0.214 39 L C 2.241 179.189 176.870 0.129 0.000 1.097 39 L CA 1.643 56.530 54.840 0.078 0.000 0.764 39 L CB -0.749 41.332 42.059 0.036 0.000 0.900 39 L HN 0.210 nan 8.230 nan 0.000 0.436 40 S N -0.261 115.493 115.700 0.090 0.000 2.353 40 S HA -0.231 4.239 4.470 -0.000 0.000 0.222 40 S C 1.732 176.394 174.600 0.104 0.000 1.035 40 S CA 1.709 59.965 58.200 0.093 0.000 1.025 40 S CB 0.014 63.253 63.200 0.065 0.000 0.902 40 S HN 0.488 nan 8.310 nan 0.000 0.440 41 E N 0.255 120.514 120.200 0.097 0.000 2.058 41 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 41 E C 1.852 178.531 176.600 0.131 0.000 0.997 41 E CA 1.703 58.161 56.400 0.097 0.000 0.801 41 E CB -0.581 29.170 29.700 0.085 0.000 0.746 41 E HN 0.777 nan 8.360 nan 0.000 0.450 42 H N -0.107 118.997 119.070 0.057 0.000 2.431 42 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 42 H C 1.631 177.032 175.328 0.121 0.000 1.115 42 H CA 1.750 57.827 56.048 0.048 0.000 1.277 42 H CB -0.126 29.612 29.762 -0.040 0.000 1.372 42 H HN 0.152 nan 8.280 nan 0.000 0.516 43 L N -0.617 120.633 121.223 0.045 0.000 2.209 43 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 43 L C 1.960 178.849 176.870 0.031 0.000 1.094 43 L CA 0.644 55.499 54.840 0.024 0.000 0.790 43 L CB -0.250 41.891 42.059 0.136 0.000 0.932 43 L HN 0.086 nan 8.230 nan 0.000 0.447 44 K N 0.447 120.877 120.400 0.050 0.000 2.585 44 K HA -0.081 4.239 4.320 -0.000 0.000 0.194 44 K C 1.185 177.787 176.600 0.003 0.000 1.037 44 K CA 0.768 57.074 56.287 0.032 0.000 0.964 44 K CB -0.210 32.314 32.500 0.041 0.000 0.787 44 K HN 0.393 nan 8.250 nan 0.000 0.488 45 V N -4.961 114.953 119.914 -0.001 0.000 3.432 45 V HA 0.281 4.401 4.120 -0.000 0.000 0.290 45 V C -0.407 175.489 176.094 -0.330 0.000 1.591 45 V CA -0.516 61.722 62.300 -0.104 0.000 1.069 45 V CB -0.148 31.639 31.823 -0.059 0.000 0.892 45 V HN 0.098 nan 8.190 nan 0.000 0.436 46 H N -0.140 118.819 119.070 -0.186 0.000 2.616 46 H HA 0.516 5.072 4.556 -0.000 0.000 0.229 46 H C 1.030 176.242 175.328 -0.192 0.000 1.418 46 H CA -0.528 55.386 56.048 -0.223 0.000 1.248 46 H CB 1.112 30.634 29.762 -0.401 0.000 1.822 46 H HN 0.083 nan 8.280 nan 0.000 0.522 47 K N 0.761 121.113 120.400 -0.080 0.000 2.107 47 K HA -0.172 4.148 4.320 -0.000 0.000 0.211 47 K C 1.584 178.074 176.600 -0.184 0.000 1.049 47 K CA 1.314 57.555 56.287 -0.078 0.000 0.927 47 K CB 0.168 32.638 32.500 -0.050 0.000 0.714 47 K HN 0.219 nan 8.250 nan 0.000 0.452 48 K N 0.793 121.056 120.400 -0.228 0.000 2.486 48 K HA -0.053 4.267 4.320 -0.000 0.000 0.194 48 K C 0.156 176.387 176.600 -0.614 0.000 1.033 48 K CA 0.382 56.402 56.287 -0.444 0.000 1.004 48 K CB 0.000 32.390 32.500 -0.184 0.000 0.798 48 K HN 0.175 nan 8.250 nan 0.000 0.495 49 D N 1.623 121.843 120.400 -0.300 0.000 2.545 49 D HA -0.041 4.599 4.640 -0.000 0.000 0.227 49 D C 0.703 176.983 176.300 -0.034 0.000 1.150 49 D CA 0.052 53.986 54.000 -0.110 0.000 1.046 49 D CB 0.098 40.900 40.800 0.002 0.000 1.098 49 D HN 0.145 nan 8.370 nan 0.000 0.502 50 H N 1.630 120.812 119.070 0.187 0.000 2.436 50 H HA -0.061 4.495 4.556 -0.000 0.000 0.294 50 H C 1.187 176.642 175.328 0.211 0.000 1.048 50 H CA 0.842 56.983 56.048 0.156 0.000 1.353 50 H CB 0.075 29.885 29.762 0.080 0.000 1.414 50 H HN 0.539 nan 8.280 nan 0.000 0.536 51 H N 0.613 119.794 119.070 0.185 0.000 2.321 51 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 51 H C 2.423 177.825 175.328 0.123 0.000 1.087 51 H CA 1.671 57.800 56.048 0.135 0.000 1.319 51 H CB -0.055 29.761 29.762 0.089 0.000 1.379 51 H HN 0.146 nan 8.280 nan 0.000 0.501 52 S N -0.365 115.491 115.700 0.259 0.000 2.382 52 S HA -0.225 4.245 4.470 -0.000 0.000 0.228 52 S C 2.019 176.722 174.600 0.172 0.000 1.027 52 S CA 1.162 59.469 58.200 0.178 0.000 0.991 52 S CB -0.354 62.968 63.200 0.203 0.000 0.823 52 S HN 0.612 nan 8.310 nan 0.000 0.469 53 H N 1.923 121.071 119.070 0.130 0.000 2.422 53 H HA -0.076 4.479 4.556 -0.000 0.000 0.298 53 H C 2.430 177.799 175.328 0.069 0.000 1.098 53 H CA 1.699 57.811 56.048 0.105 0.000 1.315 53 H CB -0.105 29.736 29.762 0.131 0.000 1.382 53 H HN 0.334 nan 8.280 nan 0.000 0.523 54 R N 0.168 120.722 120.500 0.089 0.000 2.080 54 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 54 R C 2.691 178.963 176.300 -0.046 0.000 1.137 54 R CA 1.635 57.736 56.100 0.002 0.000 0.943 54 R CB -0.749 29.560 30.300 0.015 0.000 0.846 54 R HN 0.363 nan 8.270 nan 0.000 0.431 55 G N 1.536 110.330 108.800 -0.010 0.000 2.469 55 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 55 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 55 G C 1.389 176.259 174.900 -0.051 0.000 1.136 55 G CA 0.984 46.072 45.100 -0.020 0.000 0.759 55 G HN 0.377 nan 8.290 nan 0.000 0.562 56 L N 0.202 121.377 121.223 -0.081 0.000 2.012 56 L HA -0.000 4.340 4.340 -0.000 0.000 0.210 56 L C 2.735 179.525 176.870 -0.133 0.000 1.073 56 L CA 1.542 56.317 54.840 -0.107 0.000 0.748 56 L CB -0.341 41.627 42.059 -0.153 0.000 0.891 56 L HN 0.224 nan 8.230 nan 0.000 0.431 57 L N -1.179 119.924 121.223 -0.200 0.000 2.083 57 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 57 L C 2.575 179.400 176.870 -0.074 0.000 1.083 57 L CA 1.730 56.484 54.840 -0.143 0.000 0.752 57 L CB -0.480 41.491 42.059 -0.148 0.000 0.899 57 L HN 0.374 nan 8.230 nan 0.000 0.433 58 M N -1.319 118.244 119.600 -0.062 0.000 2.067 58 M HA -0.268 4.212 4.480 -0.000 0.000 0.260 58 M C 2.440 178.721 176.300 -0.033 0.000 1.069 58 M CA 1.865 57.142 55.300 -0.038 0.000 1.117 58 M CB -0.537 32.045 32.600 -0.030 0.000 1.334 58 M HN 0.248 nan 8.290 nan 0.000 0.407 59 M N -0.052 119.528 119.600 -0.035 0.000 2.106 59 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 59 M C 2.261 178.547 176.300 -0.023 0.000 1.068 59 M CA 1.426 56.710 55.300 -0.026 0.000 1.100 59 M CB -0.618 31.967 32.600 -0.025 0.000 1.351 59 M HN 0.138 nan 8.290 nan 0.000 0.404 60 V N 0.223 120.119 119.914 -0.030 0.000 2.287 60 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 60 V C 2.580 178.666 176.094 -0.013 0.000 1.053 60 V CA 2.223 64.510 62.300 -0.021 0.000 1.027 60 V CB -1.665 30.142 31.823 -0.028 0.000 0.646 60 V HN 0.643 nan 8.190 nan 0.000 0.447 61 G N -0.968 107.821 108.800 -0.018 0.000 2.553 61 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.218 61 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.218 61 G C 1.465 176.360 174.900 -0.009 0.000 1.195 61 G CA 1.405 46.497 45.100 -0.013 0.000 0.779 61 G HN 0.501 nan 8.290 nan 0.000 0.577 62 Q N 0.107 119.899 119.800 -0.013 0.000 2.029 62 Q HA -0.179 4.161 4.340 -0.000 0.000 0.209 62 Q C 2.580 178.577 176.000 -0.004 0.000 0.999 62 Q CA 2.381 58.176 55.803 -0.013 0.000 0.857 62 Q CB -0.379 28.350 28.738 -0.016 0.000 0.926 62 Q HN 0.522 nan 8.270 nan 0.000 0.415 63 R N -0.384 120.115 120.500 -0.001 0.000 2.103 63 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 63 R C 2.405 178.718 176.300 0.022 0.000 1.142 63 R CA 1.812 57.917 56.100 0.009 0.000 0.960 63 R CB -0.211 30.092 30.300 0.005 0.000 0.858 63 R HN 0.243 nan 8.270 nan 0.000 0.439 64 R N 0.089 120.599 120.500 0.017 0.000 2.113 64 R HA -0.211 4.129 4.340 -0.000 0.000 0.231 64 R C 2.218 178.533 176.300 0.024 0.000 1.129 64 R CA 2.230 58.343 56.100 0.022 0.000 0.915 64 R CB -0.164 30.143 30.300 0.011 0.000 0.837 64 R HN 0.086 nan 8.270 nan 0.000 0.430 65 R N 0.304 120.813 120.500 0.015 0.000 2.179 65 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 65 R C 2.226 178.559 176.300 0.054 0.000 1.119 65 R CA 1.993 58.105 56.100 0.021 0.000 0.915 65 R CB -1.276 29.022 30.300 -0.003 0.000 0.870 65 R HN 0.182 nan 8.270 nan 0.000 0.432 66 L N 0.236 121.484 121.223 0.041 0.000 2.103 66 L HA -0.236 4.103 4.340 -0.000 0.000 0.215 66 L C 2.232 179.191 176.870 0.149 0.000 1.080 66 L CA 1.696 56.585 54.840 0.081 0.000 0.764 66 L CB -0.713 41.371 42.059 0.042 0.000 0.890 66 L HN 0.197 nan 8.230 nan 0.000 0.435 67 L N -2.163 119.119 121.223 0.098 0.000 2.049 67 L HA -0.088 4.252 4.340 -0.000 0.000 0.203 67 L C 2.745 179.575 176.870 -0.067 0.000 1.074 67 L CA 0.670 55.567 54.840 0.095 0.000 0.749 67 L CB -0.467 41.691 42.059 0.165 0.000 0.907 67 L HN 0.108 nan 8.230 nan 0.000 0.439 68 R N -0.547 119.922 120.500 -0.052 0.000 2.119 68 R HA -0.270 4.070 4.340 -0.000 0.000 0.246 68 R C 2.211 178.469 176.300 -0.070 0.000 1.146 68 R CA 2.187 58.229 56.100 -0.097 0.000 0.962 68 R CB -0.880 29.404 30.300 -0.026 0.000 0.863 68 R HN 0.335 nan 8.270 nan 0.000 0.442 69 Y N 1.308 121.553 120.300 -0.092 0.000 2.060 69 Y HA -0.290 4.260 4.550 -0.000 0.000 0.276 69 Y C 2.326 178.181 175.900 -0.075 0.000 1.127 69 Y CA 1.866 59.927 58.100 -0.066 0.000 1.104 69 Y CB -0.927 37.512 38.460 -0.034 0.000 0.983 69 Y HN 0.014 nan 8.280 nan 0.000 0.483 70 L N 1.217 122.400 121.223 -0.067 0.000 1.991 70 L HA -0.327 4.013 4.340 -0.000 0.000 0.221 70 L C 2.615 179.353 176.870 -0.221 0.000 1.079 70 L CA 2.762 57.518 54.840 -0.140 0.000 0.778 70 L CB -1.425 40.692 42.059 0.097 0.000 0.893 70 L HN 0.616 nan 8.230 nan 0.000 0.437 71 Q N -0.437 119.153 119.800 -0.350 0.000 2.152 71 Q HA -0.319 4.021 4.340 -0.000 0.000 0.206 71 Q C 2.453 178.274 176.000 -0.298 0.000 0.985 71 Q CA 2.381 57.867 55.803 -0.528 0.000 0.863 71 Q CB -0.265 27.802 28.738 -1.118 0.000 0.904 71 Q HN 0.658 nan 8.270 nan 0.000 0.422 72 R N 0.035 120.365 120.500 -0.284 0.000 2.062 72 R HA -0.177 4.163 4.340 -0.000 0.000 0.229 72 R C 2.237 178.405 176.300 -0.221 0.000 1.128 72 R CA 1.713 57.684 56.100 -0.216 0.000 0.960 72 R CB -0.152 30.038 30.300 -0.183 0.000 0.855 72 R HN 0.290 nan 8.270 nan 0.000 0.432 73 E N 0.229 120.224 120.200 -0.341 0.000 2.072 73 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 73 E C -0.436 176.058 176.600 -0.176 0.000 0.985 73 E CA 1.472 57.686 56.400 -0.310 0.000 0.801 73 E CB 0.235 29.613 29.700 -0.538 0.000 0.750 73 E HN 0.237 nan 8.360 nan 0.000 0.452 74 D N -1.159 119.153 120.400 -0.146 0.000 2.337 74 D HA 0.102 4.742 4.640 -0.000 0.000 0.238 74 D C -2.149 174.148 176.300 -0.005 0.000 1.331 74 D CA -1.845 52.119 54.000 -0.060 0.000 0.967 74 D CB 1.416 42.194 40.800 -0.038 0.000 1.382 74 D HN -0.097 nan 8.370 nan 0.000 0.549 75 P HA -0.152 nan 4.420 nan 0.000 0.216 75 P C 1.109 178.477 177.300 0.113 0.000 1.150 75 P CA 0.926 64.066 63.100 0.066 0.000 0.837 75 P CB 0.728 32.447 31.700 0.031 0.000 0.786 76 E N 0.226 120.462 120.200 0.060 0.000 2.107 76 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 76 E C 2.390 179.018 176.600 0.047 0.000 0.982 76 E CA 0.940 57.368 56.400 0.047 0.000 0.809 76 E CB -0.657 29.059 29.700 0.027 0.000 0.756 76 E HN 0.022 nan 8.360 nan 0.000 0.459 77 R N -1.039 119.495 120.500 0.056 0.000 2.073 77 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 77 R C 2.348 178.685 176.300 0.063 0.000 1.134 77 R CA 1.593 57.725 56.100 0.053 0.000 0.952 77 R CB -0.636 29.698 30.300 0.056 0.000 0.850 77 R HN 0.318 nan 8.270 nan 0.000 0.433 78 Y N 1.247 121.533 120.300 -0.022 0.000 2.151 78 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 78 Y C 2.338 178.224 175.900 -0.023 0.000 1.166 78 Y CA 2.166 60.251 58.100 -0.026 0.000 1.163 78 Y CB -0.378 38.063 38.460 -0.031 0.000 0.974 78 Y HN 0.015 nan 8.280 nan 0.000 0.511 79 R N 0.968 121.379 120.500 -0.147 0.000 2.094 79 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 79 R C 2.349 178.511 176.300 -0.231 0.000 1.137 79 R CA 2.205 58.167 56.100 -0.230 0.000 0.943 79 R CB -1.284 28.987 30.300 -0.049 0.000 0.850 79 R HN 0.470 nan 8.270 nan 0.000 0.433 80 A N -0.232 122.513 122.820 -0.125 0.000 2.067 80 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 80 A C 2.058 179.575 177.584 -0.111 0.000 1.156 80 A CA 0.973 52.957 52.037 -0.088 0.000 0.683 80 A CB -0.507 18.476 19.000 -0.028 0.000 0.808 80 A HN 0.366 nan 8.150 nan 0.000 0.455 81 L N -0.128 121.004 121.223 -0.151 0.000 1.994 81 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 81 L C 2.175 178.910 176.870 -0.225 0.000 1.071 81 L CA 1.826 56.560 54.840 -0.177 0.000 0.745 81 L CB -0.273 41.703 42.059 -0.139 0.000 0.892 81 L HN 0.436 nan 8.230 nan 0.000 0.431 82 I N -0.278 120.103 120.570 -0.314 0.000 2.226 82 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 82 I C 2.416 178.429 176.117 -0.174 0.000 1.100 82 I CA 1.861 62.995 61.300 -0.277 0.000 1.374 82 I CB -0.730 37.010 38.000 -0.433 0.000 1.057 82 I HN 0.588 nan 8.210 nan 0.000 0.413 83 E N 1.224 121.329 120.200 -0.159 0.000 2.097 83 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 83 E C 2.019 178.591 176.600 -0.046 0.000 1.000 83 E CA 1.358 57.706 56.400 -0.087 0.000 0.804 83 E CB -0.138 29.521 29.700 -0.070 0.000 0.740 83 E HN 0.359 nan 8.360 nan 0.000 0.454 84 K N 0.346 120.723 120.400 -0.039 0.000 2.063 84 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 84 K C 2.234 178.847 176.600 0.021 0.000 1.048 84 K CA 1.000 57.303 56.287 0.028 0.000 0.928 84 K CB -0.303 32.249 32.500 0.087 0.000 0.713 84 K HN 0.312 nan 8.250 nan 0.000 0.442 85 L N -0.089 121.102 121.223 -0.053 0.000 2.592 85 L HA 0.162 4.502 4.340 -0.000 0.000 0.227 85 L C 0.639 177.492 176.870 -0.027 0.000 1.127 85 L CA 0.121 54.936 54.840 -0.043 0.000 0.884 85 L CB -0.511 41.486 42.059 -0.105 0.000 1.065 85 L HN 0.198 nan 8.230 nan 0.000 0.457 86 G N 2.262 111.042 108.800 -0.034 0.000 2.274 86 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.251 86 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.251 86 G C -0.233 174.652 174.900 -0.024 0.000 0.836 86 G CA 0.294 45.379 45.100 -0.026 0.000 1.246 86 G HN 0.328 nan 8.290 nan 0.000 0.355 87 I N 0.190 120.738 120.570 -0.037 0.000 3.567 87 I HA 0.592 4.762 4.170 -0.000 0.000 0.302 87 I C 0.842 176.954 176.117 -0.009 0.000 1.158 87 I CA -1.583 59.705 61.300 -0.021 0.000 1.027 87 I CB 1.101 39.086 38.000 -0.025 0.000 1.363 87 I HN 0.204 nan 8.210 nan 0.000 0.480 88 R N 1.579 122.087 120.500 0.014 0.000 3.188 88 R HA -0.134 4.206 4.340 -0.000 0.000 0.247 88 R C -0.115 176.198 176.300 0.021 0.000 0.918 88 R CA 0.587 56.707 56.100 0.033 0.000 0.629 88 R CB -2.256 28.080 30.300 0.060 0.000 1.087 88 R HN 0.992 nan 8.270 nan 0.000 0.462 89 G N 0.000 108.810 108.800 0.017 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.109 45.100 0.015 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925