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 3ms0_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 0.000 177.280 177.300 -0.033 0.000 1.155 2 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 I N 0.273 120.823 120.570 -0.034 0.000 2.668 3 I HA 0.314 4.485 4.170 0.001 0.000 0.285 3 I C 0.703 176.806 176.117 -0.023 0.000 1.168 3 I CA -0.126 61.157 61.300 -0.028 0.000 1.424 3 I CB 0.035 38.016 38.000 -0.031 0.000 1.377 3 I HN 0.405 nan 8.210 nan 0.000 0.560 4 T N 3.588 118.131 114.554 -0.019 0.000 2.853 4 T HA 0.102 4.452 4.350 0.001 0.000 0.298 4 T C 1.267 175.959 174.700 -0.015 0.000 0.978 4 T CA -0.717 61.374 62.100 -0.015 0.000 1.152 4 T CB 1.133 69.994 68.868 -0.011 0.000 0.914 4 T HN 0.857 nan 8.240 nan 0.000 0.539 5 K N 3.271 123.663 120.400 -0.014 0.000 2.218 5 K HA -0.262 4.058 4.320 0.001 0.000 0.205 5 K C 1.576 178.170 176.600 -0.011 0.000 1.046 5 K CA 1.815 58.094 56.287 -0.013 0.000 0.933 5 K CB -0.492 32.001 32.500 -0.012 0.000 0.728 5 K HN 0.886 nan 8.250 nan 0.000 0.454 6 E N 1.276 121.471 120.200 -0.008 0.000 2.007 6 E HA -0.238 4.112 4.350 0.001 0.000 0.194 6 E C 2.100 178.697 176.600 -0.005 0.000 0.999 6 E CA 1.401 57.798 56.400 -0.006 0.000 0.811 6 E CB -0.143 29.555 29.700 -0.004 0.000 0.762 6 E HN 0.532 nan 8.360 nan 0.000 0.450 7 E N 0.458 120.655 120.200 -0.005 0.000 2.265 7 E HA -0.225 4.125 4.350 0.001 0.000 0.196 7 E C 2.079 178.676 176.600 -0.006 0.000 0.996 7 E CA 0.928 57.326 56.400 -0.003 0.000 0.832 7 E CB -0.011 29.686 29.700 -0.004 0.000 0.756 7 E HN 0.150 nan 8.360 nan 0.000 0.491 8 K N 0.112 120.505 120.400 -0.012 0.000 2.063 8 K HA -0.224 4.096 4.320 0.001 0.000 0.208 8 K C 2.164 178.757 176.600 -0.012 0.000 1.048 8 K CA 1.516 57.792 56.287 -0.018 0.000 0.928 8 K CB 0.089 32.576 32.500 -0.020 0.000 0.713 8 K HN 0.089 nan 8.250 nan 0.000 0.442 9 Q N 0.564 120.359 119.800 -0.008 0.000 2.172 9 Q HA -0.124 4.216 4.340 0.001 0.000 0.200 9 Q C 1.916 177.918 176.000 0.003 0.000 0.964 9 Q CA 1.129 56.929 55.803 -0.006 0.000 0.855 9 Q CB -0.012 28.722 28.738 -0.006 0.000 0.918 9 Q HN 0.364 nan 8.270 nan 0.000 0.444 10 K N 0.460 120.864 120.400 0.008 0.000 2.063 10 K HA -0.112 4.208 4.320 0.001 0.000 0.208 10 K C 1.878 178.504 176.600 0.042 0.000 1.048 10 K CA 1.271 57.569 56.287 0.019 0.000 0.928 10 K CB 0.180 32.689 32.500 0.016 0.000 0.713 10 K HN -0.002 nan 8.250 nan 0.000 0.442 11 V N 1.511 121.451 119.914 0.043 0.000 2.548 11 V HA -0.190 3.930 4.120 0.001 0.000 0.249 11 V C 2.200 178.364 176.094 0.116 0.000 1.055 11 V CA 1.294 63.645 62.300 0.086 0.000 1.065 11 V CB -0.347 31.479 31.823 0.004 0.000 0.681 11 V HN 0.309 nan 8.190 nan 0.000 0.462 12 I N -0.097 120.501 120.570 0.048 0.000 2.179 12 I HA -0.250 3.920 4.170 0.001 0.000 0.242 12 I C 2.764 178.901 176.117 0.032 0.000 1.088 12 I CA 1.379 62.697 61.300 0.031 0.000 1.357 12 I CB -0.435 37.559 38.000 -0.010 0.000 1.051 12 I HN 0.330 nan 8.210 nan 0.000 0.409 13 Q N 0.541 120.353 119.800 0.021 0.000 2.079 13 Q HA -0.182 4.158 4.340 0.001 0.000 0.200 13 Q C 2.047 178.053 176.000 0.010 0.000 0.974 13 Q CA 1.195 56.998 55.803 -0.000 0.000 0.840 13 Q CB -0.391 28.346 28.738 -0.002 0.000 0.898 13 Q HN 0.508 nan 8.270 nan 0.000 0.430 14 E N -0.441 119.800 120.200 0.068 0.000 2.265 14 E HA -0.054 4.296 4.350 0.001 0.000 0.196 14 E C -0.249 176.312 176.600 -0.064 0.000 0.996 14 E CA 0.538 56.971 56.400 0.055 0.000 0.832 14 E CB 0.102 29.924 29.700 0.204 0.000 0.756 14 E HN 0.162 nan 8.360 nan 0.000 0.491 15 F N -0.442 119.482 119.950 -0.044 0.000 2.771 15 F HA 0.496 5.023 4.527 0.000 0.000 0.365 15 F C 0.147 175.905 175.800 -0.069 0.000 1.169 15 F CA -0.526 57.447 58.000 -0.045 0.000 1.093 15 F CB 1.519 40.497 39.000 -0.037 0.000 1.363 15 F HN -0.170 nan 8.300 nan 0.000 0.496 16 A N 2.680 125.499 122.820 -0.002 0.000 2.457 16 A HA 0.766 5.086 4.320 0.001 0.000 0.305 16 A C -0.398 177.147 177.584 -0.066 0.000 1.110 16 A CA -0.911 51.081 52.037 -0.076 0.000 0.616 16 A CB 1.222 20.116 19.000 -0.177 0.000 1.371 16 A HN 0.443 nan 8.150 nan 0.000 0.525 17 R N -0.573 119.876 120.500 -0.085 0.000 2.539 17 R HA 0.394 4.735 4.340 0.001 0.000 0.342 17 R C -0.634 175.817 176.300 0.252 0.000 0.941 17 R CA 0.781 56.940 56.100 0.099 0.000 1.146 17 R CB 0.060 30.490 30.300 0.216 0.000 1.541 17 R HN 1.170 nan 8.270 nan 0.000 0.525 18 F N -1.288 118.669 119.950 0.011 0.000 2.746 18 F HA 0.605 5.133 4.527 0.000 0.000 0.311 18 F C -3.176 172.630 175.800 0.012 0.000 1.135 18 F CA -2.597 55.408 58.000 0.009 0.000 0.954 18 F CB 0.229 39.235 39.000 0.011 0.000 1.276 18 F HN -0.314 nan 8.300 nan 0.000 0.440 19 P HA 0.342 nan 4.420 nan 0.000 0.264 19 P C 0.715 178.035 177.300 0.033 0.000 1.179 19 P CA 2.030 65.158 63.100 0.047 0.000 0.763 19 P CB 0.649 32.405 31.700 0.095 0.000 0.806 20 G N 3.095 111.866 108.800 -0.048 0.000 3.127 20 G HA2 -0.317 3.644 3.960 0.001 0.000 0.280 20 G HA3 -0.317 3.644 3.960 0.001 0.000 0.280 20 G C 0.159 174.933 174.900 -0.209 0.000 1.491 20 G CA 0.442 45.513 45.100 -0.049 0.000 1.029 20 G HN 0.702 nan 8.290 nan 0.000 0.582 21 D N 0.842 121.027 120.400 -0.358 0.000 2.686 21 D HA -0.143 4.497 4.640 0.001 0.000 0.235 21 D C 1.170 177.346 176.300 -0.207 0.000 1.160 21 D CA 2.424 56.093 54.000 -0.552 0.000 0.645 21 D CB -1.479 38.655 40.800 -1.110 0.000 1.039 21 D HN 1.612 nan 8.370 nan 0.000 0.423 22 T N -0.940 113.567 114.554 -0.078 0.000 3.667 22 T HA 0.492 4.842 4.350 0.001 0.000 0.240 22 T C 0.788 175.478 174.700 -0.017 0.000 0.919 22 T CA 0.139 62.215 62.100 -0.040 0.000 0.928 22 T CB 0.180 69.040 68.868 -0.014 0.000 1.151 22 T HN 0.788 nan 8.240 nan 0.000 0.644 23 G N -0.420 108.368 108.800 -0.020 0.000 1.787 23 G HA2 0.399 4.359 3.960 0.001 0.000 0.235 23 G HA3 0.399 4.359 3.960 0.001 0.000 0.235 23 G C -0.999 173.916 174.900 0.024 0.000 1.736 23 G CA -0.335 44.767 45.100 0.003 0.000 0.927 23 G HN 0.626 nan 8.290 nan 0.000 0.646 24 S N 0.605 116.321 115.700 0.025 0.000 2.567 24 S HA 0.704 5.174 4.470 0.001 0.000 0.270 24 S C 1.633 176.273 174.600 0.067 0.000 1.152 24 S CA 0.981 59.216 58.200 0.060 0.000 0.835 24 S CB 1.101 64.341 63.200 0.066 0.000 1.115 24 S HN 1.826 nan 8.310 nan 0.000 0.459 25 T N 0.943 115.561 114.554 0.107 0.000 2.699 25 T HA -0.142 4.208 4.350 0.001 0.000 0.268 25 T C 1.278 176.042 174.700 0.106 0.000 1.036 25 T CA 1.812 63.989 62.100 0.129 0.000 1.147 25 T CB -0.628 68.380 68.868 0.233 0.000 0.862 25 T HN 0.654 nan 8.240 nan 0.000 0.446 26 E N 1.015 121.283 120.200 0.114 0.000 2.031 26 E HA -0.051 4.299 4.350 0.001 0.000 0.193 26 E C 2.630 179.286 176.600 0.092 0.000 0.994 26 E CA 1.161 57.637 56.400 0.127 0.000 0.800 26 E CB -0.723 29.067 29.700 0.149 0.000 0.752 26 E HN 0.504 nan 8.360 nan 0.000 0.447 27 V N 1.875 121.828 119.914 0.064 0.000 2.270 27 V HA -0.266 3.855 4.120 0.001 0.000 0.245 27 V C 2.503 178.583 176.094 -0.023 0.000 1.043 27 V CA 1.881 64.194 62.300 0.022 0.000 1.014 27 V CB -0.708 31.116 31.823 0.001 0.000 0.645 27 V HN 0.224 nan 8.190 nan 0.000 0.447 28 Q N -0.333 119.463 119.800 -0.008 0.000 2.061 28 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 28 Q C 2.389 178.367 176.000 -0.038 0.000 0.984 28 Q CA 1.905 57.696 55.803 -0.020 0.000 0.846 28 Q CB -0.484 28.252 28.738 -0.003 0.000 0.902 28 Q HN 0.519 nan 8.270 nan 0.000 0.421 29 V N 1.198 121.095 119.914 -0.028 0.000 2.255 29 V HA -0.340 3.781 4.120 0.001 0.000 0.247 29 V C 2.335 178.356 176.094 -0.121 0.000 1.051 29 V CA 2.031 64.302 62.300 -0.049 0.000 1.018 29 V CB -1.080 30.731 31.823 -0.020 0.000 0.641 29 V HN 0.465 nan 8.190 nan 0.000 0.445 30 A N -0.344 122.354 122.820 -0.203 0.000 1.883 30 A HA -0.239 4.081 4.320 0.001 0.000 0.217 30 A C 2.176 179.621 177.584 -0.231 0.000 1.186 30 A CA 2.309 54.130 52.037 -0.361 0.000 0.624 30 A CB -0.676 17.912 19.000 -0.686 0.000 0.822 30 A HN 0.490 nan 8.150 nan 0.000 0.444 31 L N -0.091 121.040 121.223 -0.153 0.000 1.989 31 L HA -0.161 4.180 4.340 0.001 0.000 0.211 31 L C 2.315 179.134 176.870 -0.085 0.000 1.071 31 L CA 1.974 56.754 54.840 -0.101 0.000 0.749 31 L CB -0.546 41.473 42.059 -0.067 0.000 0.890 31 L HN 0.417 nan 8.230 nan 0.000 0.431 32 L N -1.141 120.037 121.223 -0.074 0.000 2.083 32 L HA -0.205 4.135 4.340 0.001 0.000 0.209 32 L C 2.380 179.209 176.870 -0.068 0.000 1.083 32 L CA 1.701 56.505 54.840 -0.060 0.000 0.752 32 L CB -1.226 40.806 42.059 -0.045 0.000 0.899 32 L HN 0.307 nan 8.230 nan 0.000 0.433 33 T N 0.345 114.846 114.554 -0.089 0.000 2.720 33 T HA -0.202 4.149 4.350 0.001 0.000 0.268 33 T C 1.831 176.481 174.700 -0.082 0.000 1.037 33 T CA 1.395 63.441 62.100 -0.091 0.000 1.144 33 T CB -0.229 68.564 68.868 -0.125 0.000 0.864 33 T HN 0.111 nan 8.240 nan 0.000 0.444 34 L N 1.112 122.279 121.223 -0.092 0.000 2.027 34 L HA 0.117 4.457 4.340 0.001 0.000 0.206 34 L C 2.475 179.313 176.870 -0.054 0.000 1.074 34 L CA 1.720 56.516 54.840 -0.073 0.000 0.745 34 L CB -0.520 41.492 42.059 -0.078 0.000 0.898 34 L HN 0.038 nan 8.230 nan 0.000 0.433 35 R N -0.652 119.816 120.500 -0.053 0.000 2.148 35 R HA -0.081 4.259 4.340 0.001 0.000 0.227 35 R C 2.282 178.558 176.300 -0.040 0.000 1.103 35 R CA 1.274 57.346 56.100 -0.045 0.000 0.983 35 R CB -0.241 30.031 30.300 -0.046 0.000 0.874 35 R HN 0.443 nan 8.270 nan 0.000 0.451 36 I N 0.746 121.290 120.570 -0.043 0.000 2.226 36 I HA -0.292 3.879 4.170 0.001 0.000 0.245 36 I C 1.473 177.573 176.117 -0.028 0.000 1.100 36 I CA 1.628 62.905 61.300 -0.038 0.000 1.374 36 I CB -0.298 37.676 38.000 -0.043 0.000 1.057 36 I HN 0.358 nan 8.210 nan 0.000 0.413 37 N N -0.009 118.673 118.700 -0.029 0.000 2.270 37 N HA -0.084 4.657 4.740 0.001 0.000 0.181 37 N C 1.961 177.468 175.510 -0.006 0.000 1.016 37 N CA 0.452 53.491 53.050 -0.018 0.000 0.870 37 N CB 0.063 38.536 38.487 -0.024 0.000 0.979 37 N HN 0.246 nan 8.380 nan 0.000 0.431 38 R N 0.874 121.368 120.500 -0.011 0.000 2.066 38 R HA -0.026 4.314 4.340 0.001 0.000 0.232 38 R C 2.185 178.497 176.300 0.019 0.000 1.131 38 R CA 0.672 56.771 56.100 -0.001 0.000 0.955 38 R CB -0.463 29.826 30.300 -0.018 0.000 0.851 38 R HN 0.242 nan 8.270 nan 0.000 0.432 39 L N 0.713 121.940 121.223 0.005 0.000 2.046 39 L HA -0.165 4.176 4.340 0.001 0.000 0.208 39 L C 2.255 179.174 176.870 0.081 0.000 1.077 39 L CA 1.822 56.679 54.840 0.028 0.000 0.747 39 L CB -0.884 41.171 42.059 -0.007 0.000 0.896 39 L HN 0.151 nan 8.230 nan 0.000 0.432 40 S N -0.297 115.425 115.700 0.037 0.000 2.359 40 S HA -0.261 4.210 4.470 0.001 0.000 0.224 40 S C 1.876 176.507 174.600 0.050 0.000 1.035 40 S CA 1.717 59.938 58.200 0.035 0.000 1.018 40 S CB -0.186 63.020 63.200 0.009 0.000 0.876 40 S HN 0.582 nan 8.310 nan 0.000 0.448 41 E N 0.690 120.920 120.200 0.049 0.000 2.118 41 E HA -0.227 4.124 4.350 0.001 0.000 0.195 41 E C 1.771 178.415 176.600 0.073 0.000 0.992 41 E CA 2.103 58.532 56.400 0.049 0.000 0.804 41 E CB -0.731 28.994 29.700 0.041 0.000 0.741 41 E HN 0.850 nan 8.360 nan 0.000 0.458 42 H N -0.255 118.817 119.070 0.003 0.000 2.456 42 H HA -0.024 4.532 4.556 0.000 0.000 0.296 42 H C 1.679 177.041 175.328 0.057 0.000 1.079 42 H CA 1.860 57.906 56.048 -0.003 0.000 1.322 42 H CB -0.092 29.624 29.762 -0.077 0.000 1.388 42 H HN 0.255 nan 8.280 nan 0.000 0.538 43 L N -0.431 120.750 121.223 -0.070 0.000 2.240 43 L HA -0.003 4.337 4.340 0.001 0.000 0.211 43 L C 2.165 179.005 176.870 -0.051 0.000 1.106 43 L CA 0.732 55.523 54.840 -0.082 0.000 0.793 43 L CB -0.261 41.829 42.059 0.052 0.000 0.927 43 L HN 0.106 nan 8.230 nan 0.000 0.446 44 K N 0.318 120.708 120.400 -0.017 0.000 2.281 44 K HA -0.139 4.181 4.320 0.001 0.000 0.203 44 K C 1.797 178.380 176.600 -0.028 0.000 1.046 44 K CA 1.461 57.742 56.287 -0.010 0.000 0.938 44 K CB -0.199 32.304 32.500 0.005 0.000 0.737 44 K HN 0.422 nan 8.250 nan 0.000 0.458 45 V N -3.982 115.910 119.914 -0.037 0.000 3.013 45 V HA 0.167 4.287 4.120 0.001 0.000 0.238 45 V C 0.224 176.226 176.094 -0.154 0.000 1.161 45 V CA -0.016 62.248 62.300 -0.062 0.000 1.170 45 V CB -0.287 31.532 31.823 -0.007 0.000 0.917 45 V HN 0.017 nan 8.190 nan 0.000 0.478 46 H N 2.058 120.958 119.070 -0.282 0.000 2.982 46 H HA 0.441 4.997 4.556 0.000 0.000 0.261 46 H C 0.860 176.037 175.328 -0.253 0.000 1.603 46 H CA -0.008 55.850 56.048 -0.318 0.000 1.398 46 H CB 0.369 29.757 29.762 -0.624 0.000 1.693 46 H HN 0.436 nan 8.280 nan 0.000 0.535 47 K N 1.174 121.495 120.400 -0.131 0.000 2.487 47 K HA 0.010 4.330 4.320 0.001 0.000 0.192 47 K C 1.164 177.616 176.600 -0.246 0.000 1.027 47 K CA 0.358 56.561 56.287 -0.140 0.000 1.054 47 K CB 0.480 32.922 32.500 -0.096 0.000 0.824 47 K HN 0.254 nan 8.250 nan 0.000 0.510 48 K N 0.558 120.833 120.400 -0.207 0.000 2.308 48 K HA -0.015 4.305 4.320 0.001 0.000 0.197 48 K C 0.404 176.839 176.600 -0.274 0.000 1.049 48 K CA 0.371 56.520 56.287 -0.230 0.000 0.991 48 K CB 0.147 32.615 32.500 -0.053 0.000 0.836 48 K HN 0.012 nan 8.250 nan 0.000 0.500 49 D N 2.232 122.572 120.400 -0.100 0.000 2.541 49 D HA -0.051 4.589 4.640 0.001 0.000 0.231 49 D C 0.849 177.181 176.300 0.053 0.000 1.163 49 D CA 0.231 54.274 54.000 0.071 0.000 1.077 49 D CB -0.107 40.821 40.800 0.213 0.000 1.110 49 D HN 0.147 nan 8.370 nan 0.000 0.499 50 H N 1.407 120.592 119.070 0.191 0.000 2.462 50 H HA -0.085 4.472 4.556 0.001 0.000 0.292 50 H C 1.111 176.514 175.328 0.124 0.000 1.049 50 H CA 0.906 57.017 56.048 0.106 0.000 1.334 50 H CB 0.200 29.952 29.762 -0.016 0.000 1.404 50 H HN 0.565 nan 8.280 nan 0.000 0.544 51 H N 0.300 119.484 119.070 0.191 0.000 2.353 51 H HA -0.067 4.489 4.556 0.000 0.000 0.300 51 H C 2.433 177.829 175.328 0.113 0.000 1.090 51 H CA 1.554 57.681 56.048 0.131 0.000 1.327 51 H CB 0.077 29.894 29.762 0.092 0.000 1.383 51 H HN 0.117 nan 8.280 nan 0.000 0.508 52 S N -0.831 115.016 115.700 0.246 0.000 2.402 52 S HA -0.175 4.295 4.470 0.001 0.000 0.229 52 S C 1.861 176.548 174.600 0.145 0.000 1.021 52 S CA 1.133 59.427 58.200 0.156 0.000 0.974 52 S CB -0.247 63.045 63.200 0.152 0.000 0.800 52 S HN 0.588 nan 8.310 nan 0.000 0.484 53 H N 1.345 120.471 119.070 0.095 0.000 2.456 53 H HA 0.091 4.648 4.556 0.000 0.000 0.296 53 H C 2.410 177.772 175.328 0.057 0.000 1.079 53 H CA 1.177 57.268 56.048 0.072 0.000 1.322 53 H CB 0.111 29.923 29.762 0.083 0.000 1.388 53 H HN 0.016 nan 8.280 nan 0.000 0.538 54 R N 0.094 120.697 120.500 0.173 0.000 2.073 54 R HA -0.044 4.296 4.340 0.001 0.000 0.229 54 R C 2.367 178.689 176.300 0.037 0.000 1.120 54 R CA 1.294 57.452 56.100 0.097 0.000 0.967 54 R CB -0.820 29.518 30.300 0.063 0.000 0.862 54 R HN 0.506 nan 8.270 nan 0.000 0.436 55 G N 1.212 110.033 108.800 0.035 0.000 2.403 55 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 55 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 55 G C 1.457 176.342 174.900 -0.025 0.000 1.154 55 G CA 0.464 45.569 45.100 0.008 0.000 0.784 55 G HN 0.316 nan 8.290 nan 0.000 0.538 56 L N 0.747 121.938 121.223 -0.055 0.000 2.012 56 L HA -0.014 4.326 4.340 0.001 0.000 0.210 56 L C 2.699 179.502 176.870 -0.112 0.000 1.073 56 L CA 1.541 56.318 54.840 -0.104 0.000 0.748 56 L CB -0.500 41.444 42.059 -0.191 0.000 0.891 56 L HN 0.215 nan 8.230 nan 0.000 0.431 57 L N -1.521 119.624 121.223 -0.129 0.000 2.127 57 L HA -0.265 4.076 4.340 0.001 0.000 0.211 57 L C 2.571 179.418 176.870 -0.038 0.000 1.089 57 L CA 1.624 56.416 54.840 -0.080 0.000 0.757 57 L CB -0.575 41.461 42.059 -0.039 0.000 0.899 57 L HN 0.381 nan 8.230 nan 0.000 0.434 58 M N -1.073 118.511 119.600 -0.028 0.000 2.077 58 M HA -0.220 4.260 4.480 0.001 0.000 0.261 58 M C 2.452 178.741 176.300 -0.019 0.000 1.070 58 M CA 1.873 57.164 55.300 -0.015 0.000 1.125 58 M CB -0.335 32.260 32.600 -0.009 0.000 1.339 58 M HN 0.228 nan 8.290 nan 0.000 0.409 59 M N -0.330 119.254 119.600 -0.027 0.000 2.108 59 M HA -0.193 4.287 4.480 0.001 0.000 0.261 59 M C 2.128 178.412 176.300 -0.025 0.000 1.066 59 M CA 1.361 56.645 55.300 -0.027 0.000 1.107 59 M CB -0.552 32.028 32.600 -0.034 0.000 1.356 59 M HN 0.127 nan 8.290 nan 0.000 0.406 60 V N 0.097 119.992 119.914 -0.032 0.000 2.490 60 V HA -0.169 3.951 4.120 0.001 0.000 0.250 60 V C 2.542 178.630 176.094 -0.010 0.000 1.061 60 V CA 1.987 64.273 62.300 -0.024 0.000 1.064 60 V CB -1.656 30.147 31.823 -0.033 0.000 0.670 60 V HN 0.636 nan 8.190 nan 0.000 0.461 61 G N -0.625 108.169 108.800 -0.010 0.000 2.433 61 G HA2 -0.358 3.602 3.960 0.001 0.000 0.216 61 G HA3 -0.358 3.602 3.960 0.001 0.000 0.216 61 G C 1.517 176.421 174.900 0.006 0.000 1.186 61 G CA 1.093 46.193 45.100 0.000 0.000 0.779 61 G HN 0.489 nan 8.290 nan 0.000 0.543 62 Q N 0.393 120.193 119.800 0.001 0.000 2.124 62 Q HA -0.036 4.305 4.340 0.001 0.000 0.202 62 Q C 2.454 178.462 176.000 0.013 0.000 0.977 62 Q CA 1.573 57.379 55.803 0.004 0.000 0.850 62 Q CB -0.395 28.340 28.738 -0.005 0.000 0.901 62 Q HN 0.532 nan 8.270 nan 0.000 0.429 63 R N -0.111 120.394 120.500 0.007 0.000 2.117 63 R HA -0.209 4.131 4.340 0.001 0.000 0.243 63 R C 2.266 178.590 176.300 0.039 0.000 1.143 63 R CA 1.824 57.932 56.100 0.014 0.000 0.968 63 R CB -0.214 30.085 30.300 -0.001 0.000 0.863 63 R HN 0.279 nan 8.270 nan 0.000 0.444 64 R N -0.062 120.461 120.500 0.038 0.000 2.090 64 R HA -0.092 4.248 4.340 0.001 0.000 0.228 64 R C 2.149 178.487 176.300 0.064 0.000 1.110 64 R CA 1.209 57.341 56.100 0.054 0.000 0.973 64 R CB -0.041 30.282 30.300 0.039 0.000 0.869 64 R HN 0.063 nan 8.270 nan 0.000 0.440 65 R N 0.340 120.870 120.500 0.049 0.000 2.091 65 R HA -0.108 4.232 4.340 0.001 0.000 0.238 65 R C 2.103 178.457 176.300 0.090 0.000 1.136 65 R CA 1.366 57.498 56.100 0.053 0.000 0.959 65 R CB -0.653 29.663 30.300 0.027 0.000 0.856 65 R HN 0.176 nan 8.270 nan 0.000 0.437 66 L N -0.125 121.153 121.223 0.092 0.000 2.056 66 L HA -0.092 4.248 4.340 0.001 0.000 0.207 66 L C 2.085 179.076 176.870 0.202 0.000 1.078 66 L CA 1.506 56.432 54.840 0.143 0.000 0.749 66 L CB -0.592 41.529 42.059 0.104 0.000 0.901 66 L HN 0.134 nan 8.230 nan 0.000 0.433 67 L N -1.495 119.836 121.223 0.180 0.000 2.083 67 L HA -0.170 4.170 4.340 0.001 0.000 0.209 67 L C 2.807 179.759 176.870 0.137 0.000 1.083 67 L CA 0.710 55.706 54.840 0.260 0.000 0.752 67 L CB -0.594 41.659 42.059 0.324 0.000 0.899 67 L HN 0.221 nan 8.230 nan 0.000 0.433 68 R N -0.183 120.375 120.500 0.096 0.000 2.080 68 R HA -0.230 4.110 4.340 0.001 0.000 0.236 68 R C 2.244 178.572 176.300 0.047 0.000 1.137 68 R CA 1.911 58.033 56.100 0.036 0.000 0.943 68 R CB -0.980 29.354 30.300 0.056 0.000 0.846 68 R HN 0.354 nan 8.270 nan 0.000 0.431 69 Y N 1.191 121.491 120.300 0.000 0.000 2.181 69 Y HA -0.207 4.343 4.550 0.001 0.000 0.288 69 Y C 2.146 178.052 175.900 0.010 0.000 1.146 69 Y CA 1.351 59.453 58.100 0.004 0.000 1.164 69 Y CB -0.462 38.010 38.460 0.019 0.000 0.982 69 Y HN 0.008 nan 8.280 nan 0.000 0.515 70 L N 0.862 122.077 121.223 -0.013 0.000 2.017 70 L HA -0.205 4.135 4.340 0.001 0.000 0.208 70 L C 2.477 179.270 176.870 -0.128 0.000 1.073 70 L CA 2.344 57.149 54.840 -0.058 0.000 0.745 70 L CB -1.127 41.049 42.059 0.195 0.000 0.894 70 L HN 0.466 nan 8.230 nan 0.000 0.432 71 Q N -0.825 118.841 119.800 -0.224 0.000 2.172 71 Q HA -0.219 4.121 4.340 0.001 0.000 0.200 71 Q C 2.404 178.240 176.000 -0.275 0.000 0.964 71 Q CA 1.218 56.754 55.803 -0.445 0.000 0.855 71 Q CB -0.066 28.125 28.738 -0.912 0.000 0.918 71 Q HN 0.516 nan 8.270 nan 0.000 0.444 72 R N -0.211 120.154 120.500 -0.225 0.000 2.153 72 R HA -0.127 4.213 4.340 0.001 0.000 0.218 72 R C 1.715 177.899 176.300 -0.192 0.000 1.072 72 R CA 1.335 57.333 56.100 -0.169 0.000 0.990 72 R CB 0.221 30.457 30.300 -0.107 0.000 0.889 72 R HN 0.147 nan 8.270 nan 0.000 0.452 73 E N 0.433 120.452 120.200 -0.301 0.000 2.035 73 E HA -0.055 4.295 4.350 0.001 0.000 0.191 73 E C -0.558 175.936 176.600 -0.176 0.000 0.966 73 E CA 1.014 57.232 56.400 -0.304 0.000 0.823 73 E CB 0.286 29.636 29.700 -0.583 0.000 0.791 73 E HN 0.085 nan 8.360 nan 0.000 0.459 74 D N -0.149 120.159 120.400 -0.154 0.000 2.440 74 D HA 0.196 4.836 4.640 0.001 0.000 0.252 74 D C -2.117 174.171 176.300 -0.020 0.000 1.180 74 D CA -2.286 51.675 54.000 -0.065 0.000 0.894 74 D CB 1.776 42.556 40.800 -0.033 0.000 1.111 74 D HN -0.020 nan 8.370 nan 0.000 0.544 75 P HA -0.072 nan 4.420 nan 0.000 0.229 75 P C 0.987 178.342 177.300 0.092 0.000 1.160 75 P CA 0.507 63.614 63.100 0.012 0.000 0.777 75 P CB 0.815 32.498 31.700 -0.029 0.000 0.814 76 E N 1.724 121.959 120.200 0.058 0.000 2.028 76 E HA -0.174 4.176 4.350 0.001 0.000 0.191 76 E C 2.297 178.940 176.600 0.072 0.000 0.988 76 E CA 1.372 57.806 56.400 0.056 0.000 0.799 76 E CB -0.517 29.201 29.700 0.030 0.000 0.755 76 E HN 0.215 nan 8.360 nan 0.000 0.447 77 R N -0.799 119.745 120.500 0.074 0.000 2.193 77 R HA -0.078 4.262 4.340 0.001 0.000 0.213 77 R C 2.259 178.617 176.300 0.098 0.000 1.055 77 R CA 1.086 57.228 56.100 0.070 0.000 0.995 77 R CB -0.798 29.539 30.300 0.062 0.000 0.893 77 R HN 0.269 nan 8.270 nan 0.000 0.459 78 Y N 2.245 122.551 120.300 0.010 0.000 2.145 78 Y HA -0.170 4.381 4.550 0.001 0.000 0.286 78 Y C 2.530 178.443 175.900 0.021 0.000 1.145 78 Y CA 1.777 59.886 58.100 0.016 0.000 1.148 78 Y CB -0.102 38.358 38.460 -0.001 0.000 0.981 78 Y HN -0.016 nan 8.280 nan 0.000 0.507 79 R N 1.000 121.579 120.500 0.133 0.000 2.127 79 R HA -0.128 4.212 4.340 0.001 0.000 0.238 79 R C 2.121 178.394 176.300 -0.046 0.000 1.134 79 R CA 1.573 57.694 56.100 0.034 0.000 0.975 79 R CB -0.904 29.455 30.300 0.098 0.000 0.865 79 R HN 0.479 nan 8.270 nan 0.000 0.447 80 A N -0.020 122.789 122.820 -0.018 0.000 1.898 80 A HA -0.019 4.301 4.320 0.001 0.000 0.214 80 A C 1.962 179.533 177.584 -0.021 0.000 1.183 80 A CA 1.069 53.097 52.037 -0.015 0.000 0.622 80 A CB -0.575 18.426 19.000 0.002 0.000 0.824 80 A HN 0.338 nan 8.150 nan 0.000 0.444 81 L N -0.139 121.063 121.223 -0.036 0.000 2.141 81 L HA -0.071 4.270 4.340 0.001 0.000 0.209 81 L C 2.067 178.896 176.870 -0.069 0.000 1.094 81 L CA 1.401 56.245 54.840 0.007 0.000 0.763 81 L CB -0.355 41.709 42.059 0.009 0.000 0.908 81 L HN 0.471 nan 8.230 nan 0.000 0.437 82 I N -0.422 120.017 120.570 -0.217 0.000 2.252 82 I HA -0.273 3.897 4.170 0.001 0.000 0.245 82 I C 2.290 178.350 176.117 -0.096 0.000 1.102 82 I CA 1.768 62.937 61.300 -0.218 0.000 1.385 82 I CB -0.403 37.387 38.000 -0.350 0.000 1.064 82 I HN 0.555 nan 8.210 nan 0.000 0.414 83 E N 0.981 121.142 120.200 -0.065 0.000 2.106 83 E HA -0.243 4.108 4.350 0.001 0.000 0.192 83 E C 1.973 178.579 176.600 0.009 0.000 0.984 83 E CA 1.083 57.469 56.400 -0.023 0.000 0.806 83 E CB 0.034 29.725 29.700 -0.016 0.000 0.750 83 E HN 0.480 nan 8.360 nan 0.000 0.458 84 K N -0.233 120.194 120.400 0.045 0.000 2.432 84 K HA 0.009 4.330 4.320 0.001 0.000 0.196 84 K C 1.684 178.354 176.600 0.117 0.000 1.038 84 K CA 0.453 56.815 56.287 0.124 0.000 0.986 84 K CB 0.318 32.964 32.500 0.244 0.000 0.782 84 K HN 0.246 nan 8.250 nan 0.000 0.485 85 L N -1.075 120.166 121.223 0.030 0.000 2.717 85 L HA 0.221 4.561 4.340 0.001 0.000 0.239 85 L C 0.503 177.354 176.870 -0.033 0.000 1.086 85 L CA -0.119 54.703 54.840 -0.031 0.000 0.897 85 L CB 0.594 42.599 42.059 -0.090 0.000 1.214 85 L HN 0.188 nan 8.230 nan 0.000 0.508 86 G N 2.767 111.551 108.800 -0.026 0.000 2.540 86 G HA2 -0.218 3.743 3.960 0.001 0.000 0.260 86 G HA3 -0.218 3.743 3.960 0.001 0.000 0.260 86 G C -0.366 174.516 174.900 -0.029 0.000 0.993 86 G CA 0.588 45.674 45.100 -0.023 0.000 1.327 86 G HN 0.437 nan 8.290 nan 0.000 0.485 87 I N -3.342 117.207 120.570 -0.036 0.000 3.493 87 I HA 0.869 5.040 4.170 0.001 0.000 0.315 87 I C 0.453 176.560 176.117 -0.018 0.000 1.202 87 I CA -1.748 59.535 61.300 -0.028 0.000 0.943 87 I CB 1.373 39.351 38.000 -0.037 0.000 1.349 87 I HN 0.225 nan 8.210 nan 0.000 0.480 88 R N 0.960 121.461 120.500 0.001 0.000 3.144 88 R HA -0.085 4.255 4.340 0.001 0.000 0.255 88 R C -0.277 176.035 176.300 0.020 0.000 0.949 88 R CA 0.756 56.870 56.100 0.023 0.000 0.649 88 R CB -2.053 28.271 30.300 0.039 0.000 1.229 88 R HN 1.143 nan 8.270 nan 0.000 0.440 89 G N 0.000 108.810 108.800 0.016 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.001 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