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 3pys_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 0.000 177.287 177.300 -0.021 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 2 P CB 0.000 31.684 31.700 -0.026 0.000 0.726 3 I N -0.063 120.496 120.570 -0.017 0.000 2.519 3 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 3 I C 0.722 176.835 176.117 -0.006 0.000 1.047 3 I CA -0.492 60.803 61.300 -0.008 0.000 1.381 3 I CB 0.881 38.878 38.000 -0.005 0.000 1.417 3 I HN 0.402 nan 8.210 nan 0.000 0.540 4 T N 2.837 117.389 114.554 -0.002 0.000 2.761 4 T HA 0.059 4.409 4.350 -0.000 0.000 0.287 4 T C 1.246 175.946 174.700 -0.001 0.000 0.931 4 T CA -0.730 61.369 62.100 -0.002 0.000 1.164 4 T CB 0.721 69.589 68.868 0.000 0.000 0.876 4 T HN 0.881 nan 8.240 nan 0.000 0.534 5 K N 3.755 124.154 120.400 -0.002 0.000 2.228 5 K HA -0.284 4.036 4.320 -0.000 0.000 0.205 5 K C 1.403 178.003 176.600 0.000 0.000 1.045 5 K CA 1.941 58.228 56.287 -0.001 0.000 0.931 5 K CB -0.515 31.984 32.500 -0.002 0.000 0.727 5 K HN 0.885 nan 8.250 nan 0.000 0.458 6 E N 1.179 121.379 120.200 0.000 0.000 1.992 6 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 6 E C 2.026 178.627 176.600 0.002 0.000 1.007 6 E CA 1.463 57.863 56.400 0.000 0.000 0.857 6 E CB -0.306 29.394 29.700 -0.000 0.000 0.796 6 E HN 0.498 nan 8.360 nan 0.000 0.486 7 E N 0.506 120.708 120.200 0.003 0.000 2.273 7 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 7 E C 2.107 178.713 176.600 0.010 0.000 1.002 7 E CA 1.254 57.658 56.400 0.005 0.000 0.828 7 E CB -0.058 29.647 29.700 0.007 0.000 0.747 7 E HN 0.206 nan 8.360 nan 0.000 0.491 8 K N 0.182 120.587 120.400 0.009 0.000 2.001 8 K HA -0.264 4.056 4.320 -0.000 0.000 0.214 8 K C 2.300 178.908 176.600 0.013 0.000 1.050 8 K CA 1.761 58.056 56.287 0.012 0.000 0.934 8 K CB -0.035 32.469 32.500 0.007 0.000 0.718 8 K HN 0.060 nan 8.250 nan 0.000 0.443 9 Q N 0.876 120.680 119.800 0.007 0.000 2.077 9 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 9 Q C 2.028 178.030 176.000 0.003 0.000 0.989 9 Q CA 1.857 57.662 55.803 0.004 0.000 0.853 9 Q CB -0.259 28.480 28.738 0.001 0.000 0.907 9 Q HN 0.395 nan 8.270 nan 0.000 0.418 10 K N 0.120 120.521 120.400 0.002 0.000 2.152 10 K HA -0.133 4.186 4.320 -0.000 0.000 0.206 10 K C 1.943 178.544 176.600 0.002 0.000 1.048 10 K CA 1.331 57.615 56.287 -0.006 0.000 0.933 10 K CB 0.118 32.614 32.500 -0.007 0.000 0.721 10 K HN 0.032 nan 8.250 nan 0.000 0.447 11 V N 1.677 121.609 119.914 0.030 0.000 2.307 11 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 11 V C 2.298 178.453 176.094 0.101 0.000 1.045 11 V CA 1.734 64.083 62.300 0.082 0.000 1.024 11 V CB -0.389 31.484 31.823 0.083 0.000 0.651 11 V HN 0.310 nan 8.190 nan 0.000 0.449 12 I N -0.416 120.187 120.570 0.055 0.000 2.127 12 I HA -0.256 3.914 4.170 -0.000 0.000 0.241 12 I C 2.808 178.936 176.117 0.018 0.000 1.075 12 I CA 1.410 62.734 61.300 0.040 0.000 1.334 12 I CB -0.746 37.261 38.000 0.011 0.000 1.040 12 I HN 0.304 nan 8.210 nan 0.000 0.405 13 Q N 0.929 120.725 119.800 -0.006 0.000 1.998 13 Q HA -0.256 4.084 4.340 -0.000 0.000 0.209 13 Q C 2.176 178.136 176.000 -0.068 0.000 1.002 13 Q CA 1.698 57.481 55.803 -0.034 0.000 0.858 13 Q CB -0.646 28.072 28.738 -0.034 0.000 0.932 13 Q HN 0.463 nan 8.270 nan 0.000 0.416 14 E N -0.414 119.722 120.200 -0.107 0.000 2.267 14 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 14 E C -0.059 176.278 176.600 -0.438 0.000 0.998 14 E CA 0.569 56.806 56.400 -0.271 0.000 0.830 14 E CB -0.021 29.481 29.700 -0.331 0.000 0.751 14 E HN 0.210 nan 8.360 nan 0.000 0.491 15 F N -0.127 119.798 119.950 -0.042 0.000 2.434 15 F HA 0.498 5.025 4.527 -0.000 0.000 0.367 15 F C -0.125 175.627 175.800 -0.080 0.000 1.093 15 F CA -0.578 57.392 58.000 -0.049 0.000 1.085 15 F CB 1.524 40.501 39.000 -0.038 0.000 1.322 15 F HN -0.225 nan 8.300 nan 0.000 0.452 16 A N 2.681 125.530 122.820 0.048 0.000 2.596 16 A HA 0.378 4.698 4.320 -0.000 0.000 0.305 16 A C 0.312 177.811 177.584 -0.143 0.000 1.032 16 A CA -1.070 50.909 52.037 -0.098 0.000 0.776 16 A CB 1.091 19.992 19.000 -0.164 0.000 1.253 16 A HN 0.578 nan 8.150 nan 0.000 0.402 17 R N 0.722 121.078 120.500 -0.239 0.000 2.189 17 R HA 0.124 4.464 4.340 -0.000 0.000 0.223 17 R C 0.014 176.373 176.300 0.098 0.000 1.092 17 R CA 1.589 57.665 56.100 -0.041 0.000 0.989 17 R CB -0.983 29.397 30.300 0.134 0.000 0.876 17 R HN 1.158 nan 8.270 nan 0.000 0.457 18 F N -2.676 117.290 119.950 0.027 0.000 2.725 18 F HA 0.549 5.076 4.527 -0.000 0.000 0.309 18 F C -3.123 172.688 175.800 0.018 0.000 1.132 18 F CA -3.435 54.576 58.000 0.018 0.000 0.957 18 F CB 0.137 39.148 39.000 0.018 0.000 1.286 18 F HN -0.316 nan 8.300 nan 0.000 0.440 19 P HA 0.200 nan 4.420 nan 0.000 0.272 19 P C 0.926 178.330 177.300 0.175 0.000 1.210 19 P CA 2.092 65.272 63.100 0.134 0.000 0.789 19 P CB 0.212 31.991 31.700 0.130 0.000 0.849 20 G N 1.221 110.077 108.800 0.093 0.000 2.677 20 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.321 20 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.321 20 G C 0.025 174.931 174.900 0.010 0.000 1.181 20 G CA 0.816 45.969 45.100 0.088 0.000 0.965 20 G HN 0.857 nan 8.290 nan 0.000 0.548 21 D N 0.930 121.349 120.400 0.031 0.000 3.061 21 D HA -0.018 4.622 4.640 -0.000 0.000 0.203 21 D C 0.906 177.123 176.300 -0.138 0.000 1.245 21 D CA 2.050 55.928 54.000 -0.205 0.000 0.812 21 D CB -1.174 39.000 40.800 -1.043 0.000 0.857 21 D HN 1.465 nan 8.370 nan 0.000 0.387 22 T N 1.066 115.597 114.554 -0.039 0.000 3.256 22 T HA 0.604 4.954 4.350 -0.000 0.000 0.249 22 T C 0.981 175.674 174.700 -0.012 0.000 0.975 22 T CA -0.154 61.931 62.100 -0.025 0.000 1.011 22 T CB 0.823 69.689 68.868 -0.003 0.000 1.127 22 T HN 0.603 nan 8.240 nan 0.000 0.543 23 G N 0.039 108.828 108.800 -0.019 0.000 4.496 23 G HA2 0.195 4.155 3.960 -0.000 0.000 0.211 23 G HA3 0.195 4.155 3.960 -0.000 0.000 0.211 23 G C -0.003 174.903 174.900 0.009 0.000 0.831 23 G CA -0.200 44.901 45.100 0.001 0.000 0.815 23 G HN 0.571 nan 8.290 nan 0.000 0.528 24 S N 0.896 116.589 115.700 -0.012 0.000 2.563 24 S HA 0.305 4.775 4.470 -0.000 0.000 0.284 24 S C 2.316 176.931 174.600 0.025 0.000 1.331 24 S CA 1.240 59.446 58.200 0.009 0.000 1.047 24 S CB 0.852 64.031 63.200 -0.036 0.000 0.859 24 S HN 0.998 nan 8.310 nan 0.000 0.514 25 T N 2.517 117.109 114.554 0.063 0.000 2.592 25 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 25 T C 1.430 176.144 174.700 0.023 0.000 1.060 25 T CA 1.974 64.119 62.100 0.074 0.000 1.167 25 T CB -1.000 67.953 68.868 0.142 0.000 0.863 25 T HN 0.805 nan 8.240 nan 0.000 0.431 26 E N 0.769 120.975 120.200 0.011 0.000 2.136 26 E HA -0.165 4.185 4.350 -0.000 0.000 0.208 26 E C 2.437 178.993 176.600 -0.073 0.000 1.035 26 E CA 1.700 58.081 56.400 -0.033 0.000 0.838 26 E CB -0.830 28.872 29.700 0.004 0.000 0.748 26 E HN 0.527 nan 8.360 nan 0.000 0.459 27 V N 1.754 121.651 119.914 -0.029 0.000 2.221 27 V HA -0.294 3.826 4.120 -0.000 0.000 0.242 27 V C 2.535 178.604 176.094 -0.041 0.000 1.041 27 V CA 2.082 64.371 62.300 -0.019 0.000 0.995 27 V CB -0.750 31.067 31.823 -0.009 0.000 0.635 27 V HN 0.278 nan 8.190 nan 0.000 0.448 28 Q N -0.281 119.506 119.800 -0.022 0.000 2.103 28 Q HA -0.281 4.059 4.340 -0.000 0.000 0.213 28 Q C 2.174 178.153 176.000 -0.036 0.000 1.008 28 Q CA 2.542 58.334 55.803 -0.018 0.000 0.879 28 Q CB -0.946 27.791 28.738 -0.003 0.000 0.946 28 Q HN 0.551 nan 8.270 nan 0.000 0.413 29 V N 1.442 121.326 119.914 -0.050 0.000 2.239 29 V HA -0.392 3.728 4.120 -0.000 0.000 0.246 29 V C 2.407 178.432 176.094 -0.115 0.000 1.037 29 V CA 2.243 64.497 62.300 -0.076 0.000 1.012 29 V CB -1.452 30.312 31.823 -0.099 0.000 0.650 29 V HN 0.590 nan 8.190 nan 0.000 0.467 30 A N -0.547 122.141 122.820 -0.220 0.000 1.954 30 A HA -0.311 4.009 4.320 -0.000 0.000 0.222 30 A C 2.162 179.702 177.584 -0.073 0.000 1.199 30 A CA 2.738 54.634 52.037 -0.236 0.000 0.657 30 A CB -0.802 17.955 19.000 -0.405 0.000 0.823 30 A HN 0.499 nan 8.150 nan 0.000 0.463 31 L N -0.551 120.645 121.223 -0.044 0.000 2.056 31 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 31 L C 2.398 179.262 176.870 -0.011 0.000 1.078 31 L CA 1.560 56.395 54.840 -0.008 0.000 0.749 31 L CB -0.520 41.536 42.059 -0.004 0.000 0.901 31 L HN 0.455 nan 8.230 nan 0.000 0.433 32 L N -1.646 119.565 121.223 -0.022 0.000 1.988 32 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 32 L C 2.323 179.184 176.870 -0.016 0.000 1.071 32 L CA 1.744 56.574 54.840 -0.017 0.000 0.744 32 L CB -1.314 40.734 42.059 -0.019 0.000 0.893 32 L HN 0.208 nan 8.230 nan 0.000 0.433 33 T N 0.928 115.466 114.554 -0.026 0.000 2.701 33 T HA -0.318 4.032 4.350 -0.000 0.000 0.265 33 T C 1.811 176.508 174.700 -0.005 0.000 1.032 33 T CA 2.133 64.220 62.100 -0.022 0.000 1.158 33 T CB -0.522 68.319 68.868 -0.045 0.000 0.854 33 T HN 0.194 nan 8.240 nan 0.000 0.463 34 L N 0.650 121.874 121.223 0.000 0.000 1.955 34 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 34 L C 2.704 179.579 176.870 0.009 0.000 1.072 34 L CA 1.970 56.818 54.840 0.012 0.000 0.755 34 L CB -0.330 41.740 42.059 0.019 0.000 0.888 34 L HN 0.061 nan 8.230 nan 0.000 0.432 35 R N -0.348 120.154 120.500 0.003 0.000 2.139 35 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 35 R C 2.183 178.485 176.300 0.003 0.000 1.145 35 R CA 1.792 57.892 56.100 -0.001 0.000 0.976 35 R CB -0.367 29.929 30.300 -0.007 0.000 0.866 35 R HN 0.496 nan 8.270 nan 0.000 0.449 36 I N 0.755 121.328 120.570 0.004 0.000 2.060 36 I HA -0.344 3.826 4.170 -0.000 0.000 0.233 36 I C 1.880 178.012 176.117 0.024 0.000 1.054 36 I CA 1.721 63.027 61.300 0.011 0.000 1.318 36 I CB -0.598 37.405 38.000 0.005 0.000 1.054 36 I HN 0.353 nan 8.210 nan 0.000 0.395 37 N N 0.449 119.162 118.700 0.022 0.000 2.132 37 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 37 N C 1.963 177.496 175.510 0.038 0.000 1.015 37 N CA 1.182 54.250 53.050 0.029 0.000 0.864 37 N CB -0.217 38.284 38.487 0.024 0.000 1.006 37 N HN 0.334 nan 8.380 nan 0.000 0.430 38 R N 1.205 121.724 120.500 0.032 0.000 2.080 38 R HA -0.064 4.276 4.340 -0.000 0.000 0.236 38 R C 2.353 178.689 176.300 0.060 0.000 1.137 38 R CA 0.734 56.855 56.100 0.036 0.000 0.943 38 R CB -0.799 29.510 30.300 0.016 0.000 0.846 38 R HN 0.313 nan 8.270 nan 0.000 0.431 39 L N 0.400 121.655 121.223 0.054 0.000 2.027 39 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 39 L C 2.532 179.489 176.870 0.144 0.000 1.074 39 L CA 1.505 56.399 54.840 0.091 0.000 0.745 39 L CB -0.571 41.523 42.059 0.058 0.000 0.898 39 L HN 0.234 nan 8.230 nan 0.000 0.433 40 S N 0.007 115.765 115.700 0.097 0.000 2.389 40 S HA -0.346 4.124 4.470 -0.000 0.000 0.229 40 S C 1.825 176.477 174.600 0.087 0.000 1.048 40 S CA 2.296 60.550 58.200 0.090 0.000 1.117 40 S CB -0.302 62.936 63.200 0.062 0.000 1.020 40 S HN 0.498 nan 8.310 nan 0.000 0.430 41 E N -0.311 119.937 120.200 0.079 0.000 2.160 41 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 41 E C 1.813 178.465 176.600 0.086 0.000 0.991 41 E CA 1.834 58.276 56.400 0.069 0.000 0.810 41 E CB -0.408 29.329 29.700 0.062 0.000 0.742 41 E HN 0.855 nan 8.360 nan 0.000 0.466 42 H N -0.352 118.737 119.070 0.032 0.000 2.326 42 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 42 H C 1.853 177.227 175.328 0.077 0.000 1.081 42 H CA 1.812 57.878 56.048 0.030 0.000 1.334 42 H CB -0.310 29.433 29.762 -0.032 0.000 1.385 42 H HN 0.173 nan 8.280 nan 0.000 0.504 43 L N 0.331 121.469 121.223 -0.142 0.000 2.131 43 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 43 L C 2.649 179.454 176.870 -0.108 0.000 1.092 43 L CA 1.480 56.225 54.840 -0.158 0.000 0.759 43 L CB -0.471 41.631 42.059 0.071 0.000 0.903 43 L HN 0.342 nan 8.230 nan 0.000 0.435 44 K N -0.124 120.248 120.400 -0.048 0.000 2.160 44 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 44 K C 1.974 178.544 176.600 -0.050 0.000 1.047 44 K CA 1.749 58.019 56.287 -0.029 0.000 0.930 44 K CB 0.051 32.551 32.500 -0.000 0.000 0.720 44 K HN 0.316 nan 8.250 nan 0.000 0.450 45 V N -1.176 118.699 119.914 -0.064 0.000 2.672 45 V HA 0.018 4.138 4.120 -0.000 0.000 0.242 45 V C 0.100 176.103 176.094 -0.152 0.000 1.059 45 V CA 0.534 62.793 62.300 -0.069 0.000 1.081 45 V CB -0.169 31.654 31.823 0.001 0.000 0.752 45 V HN 0.187 nan 8.190 nan 0.000 0.472 46 H N 1.740 120.615 119.070 -0.326 0.000 3.092 46 H HA 0.369 4.925 4.556 -0.000 0.000 0.263 46 H C 1.204 176.388 175.328 -0.240 0.000 1.611 46 H CA 0.083 55.946 56.048 -0.308 0.000 1.457 46 H CB 0.385 29.848 29.762 -0.497 0.000 1.731 46 H HN 0.464 nan 8.280 nan 0.000 0.532 47 K N 1.169 121.496 120.400 -0.122 0.000 2.103 47 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 47 K C 1.341 177.841 176.600 -0.167 0.000 1.052 47 K CA 0.710 56.933 56.287 -0.107 0.000 0.945 47 K CB 0.292 32.741 32.500 -0.085 0.000 0.722 47 K HN 0.234 nan 8.250 nan 0.000 0.443 48 K N 1.208 121.490 120.400 -0.196 0.000 2.525 48 K HA -0.043 4.277 4.320 -0.000 0.000 0.192 48 K C 0.206 176.538 176.600 -0.447 0.000 1.029 48 K CA 0.501 56.590 56.287 -0.331 0.000 1.029 48 K CB -0.068 32.329 32.500 -0.171 0.000 0.814 48 K HN 0.072 nan 8.250 nan 0.000 0.503 49 D N 1.194 121.473 120.400 -0.201 0.000 2.517 49 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 49 D C 0.907 177.211 176.300 0.007 0.000 1.158 49 D CA -0.012 53.972 54.000 -0.027 0.000 0.992 49 D CB 0.144 41.055 40.800 0.185 0.000 1.058 49 D HN 0.093 nan 8.370 nan 0.000 0.516 50 H N 1.960 121.115 119.070 0.141 0.000 2.284 50 H HA -0.085 4.471 4.556 -0.000 0.000 0.304 50 H C 1.346 176.754 175.328 0.134 0.000 1.069 50 H CA 1.145 57.248 56.048 0.093 0.000 1.327 50 H CB -0.310 29.450 29.762 -0.004 0.000 1.387 50 H HN 0.566 nan 8.280 nan 0.000 0.498 51 H N 0.739 119.942 119.070 0.222 0.000 2.272 51 H HA -0.179 4.377 4.556 -0.000 0.000 0.289 51 H C 2.546 177.948 175.328 0.125 0.000 1.100 51 H CA 2.555 58.689 56.048 0.144 0.000 1.209 51 H CB -0.177 29.643 29.762 0.097 0.000 1.348 51 H HN 0.189 nan 8.280 nan 0.000 0.481 52 S N -0.822 115.033 115.700 0.258 0.000 2.370 52 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 52 S C 1.917 176.613 174.600 0.159 0.000 1.033 52 S CA 1.530 59.830 58.200 0.168 0.000 1.011 52 S CB -0.515 62.777 63.200 0.153 0.000 0.852 52 S HN 0.574 nan 8.310 nan 0.000 0.457 53 H N 2.128 121.268 119.070 0.118 0.000 2.362 53 H HA -0.159 4.397 4.556 -0.000 0.000 0.294 53 H C 2.231 177.597 175.328 0.064 0.000 1.113 53 H CA 2.333 58.437 56.048 0.094 0.000 1.253 53 H CB -0.292 29.536 29.762 0.109 0.000 1.363 53 H HN 0.324 nan 8.280 nan 0.000 0.494 54 R N -0.188 120.308 120.500 -0.006 0.000 2.112 54 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 54 R C 2.620 178.859 176.300 -0.101 0.000 1.137 54 R CA 1.974 58.029 56.100 -0.074 0.000 0.944 54 R CB -1.038 29.265 30.300 0.006 0.000 0.857 54 R HN 0.511 nan 8.270 nan 0.000 0.435 55 G N 1.381 110.159 108.800 -0.037 0.000 2.529 55 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 55 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 55 G C 1.474 176.335 174.900 -0.065 0.000 1.177 55 G CA 1.035 46.115 45.100 -0.032 0.000 0.773 55 G HN 0.396 nan 8.290 nan 0.000 0.573 56 L N 0.091 121.262 121.223 -0.087 0.000 2.043 56 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 56 L C 2.871 179.655 176.870 -0.142 0.000 1.075 56 L CA 1.174 55.957 54.840 -0.096 0.000 0.752 56 L CB -0.171 41.842 42.059 -0.077 0.000 0.891 56 L HN 0.229 nan 8.230 nan 0.000 0.432 57 L N -1.114 119.958 121.223 -0.252 0.000 2.079 57 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 57 L C 2.614 179.427 176.870 -0.096 0.000 1.081 57 L CA 1.702 56.428 54.840 -0.191 0.000 0.752 57 L CB -0.459 41.463 42.059 -0.227 0.000 0.896 57 L HN 0.411 nan 8.230 nan 0.000 0.433 58 M N -1.169 118.383 119.600 -0.081 0.000 2.099 58 M HA -0.232 4.248 4.480 -0.000 0.000 0.262 58 M C 2.410 178.688 176.300 -0.037 0.000 1.067 58 M CA 1.812 57.083 55.300 -0.047 0.000 1.124 58 M CB -0.341 32.238 32.600 -0.036 0.000 1.353 58 M HN 0.202 nan 8.290 nan 0.000 0.410 59 M N -0.228 119.349 119.600 -0.039 0.000 2.080 59 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 59 M C 2.153 178.439 176.300 -0.023 0.000 1.068 59 M CA 1.420 56.703 55.300 -0.027 0.000 1.109 59 M CB -0.670 31.915 32.600 -0.024 0.000 1.342 59 M HN 0.135 nan 8.290 nan 0.000 0.405 60 V N 0.146 120.044 119.914 -0.028 0.000 2.490 60 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 60 V C 2.509 178.596 176.094 -0.012 0.000 1.061 60 V CA 1.967 64.257 62.300 -0.017 0.000 1.064 60 V CB -1.837 29.975 31.823 -0.017 0.000 0.670 60 V HN 0.637 nan 8.190 nan 0.000 0.461 61 G N -0.722 108.066 108.800 -0.020 0.000 2.484 61 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.215 61 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.215 61 G C 1.450 176.345 174.900 -0.009 0.000 1.219 61 G CA 1.040 46.131 45.100 -0.014 0.000 0.791 61 G HN 0.444 nan 8.290 nan 0.000 0.550 62 Q N 0.658 120.450 119.800 -0.013 0.000 2.103 62 Q HA -0.232 4.108 4.340 -0.000 0.000 0.213 62 Q C 2.528 178.526 176.000 -0.002 0.000 1.008 62 Q CA 2.444 58.240 55.803 -0.011 0.000 0.879 62 Q CB -0.436 28.294 28.738 -0.014 0.000 0.946 62 Q HN 0.590 nan 8.270 nan 0.000 0.413 63 R N 0.190 120.689 120.500 -0.001 0.000 2.148 63 R HA -0.139 4.201 4.340 -0.000 0.000 0.227 63 R C 2.197 178.509 176.300 0.020 0.000 1.103 63 R CA 1.619 57.722 56.100 0.007 0.000 0.983 63 R CB -0.492 29.807 30.300 -0.002 0.000 0.874 63 R HN 0.361 nan 8.270 nan 0.000 0.451 64 R N 0.601 121.111 120.500 0.016 0.000 2.080 64 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 64 R C 2.199 178.512 176.300 0.023 0.000 1.137 64 R CA 1.916 58.029 56.100 0.021 0.000 0.943 64 R CB -0.194 30.113 30.300 0.011 0.000 0.846 64 R HN 0.112 nan 8.270 nan 0.000 0.431 65 R N 0.357 120.867 120.500 0.017 0.000 2.103 65 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 65 R C 2.223 178.555 176.300 0.054 0.000 1.132 65 R CA 1.772 57.884 56.100 0.021 0.000 0.925 65 R CB -1.086 29.216 30.300 0.002 0.000 0.842 65 R HN 0.166 nan 8.270 nan 0.000 0.430 66 L N 0.357 121.615 121.223 0.058 0.000 1.963 66 L HA -0.199 4.141 4.340 -0.000 0.000 0.220 66 L C 2.315 179.251 176.870 0.109 0.000 1.076 66 L CA 1.645 56.550 54.840 0.108 0.000 0.772 66 L CB -1.161 40.942 42.059 0.073 0.000 0.892 66 L HN 0.174 nan 8.230 nan 0.000 0.435 67 L N -1.122 120.148 121.223 0.079 0.000 2.189 67 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 67 L C 2.791 179.641 176.870 -0.033 0.000 1.097 67 L CA 1.303 56.203 54.840 0.101 0.000 0.764 67 L CB -0.394 41.759 42.059 0.158 0.000 0.900 67 L HN 0.269 nan 8.230 nan 0.000 0.436 68 R N -1.368 119.118 120.500 -0.024 0.000 2.055 68 R HA -0.207 4.133 4.340 -0.000 0.000 0.226 68 R C 2.459 178.724 176.300 -0.058 0.000 1.135 68 R CA 1.464 57.514 56.100 -0.084 0.000 0.959 68 R CB -0.466 29.822 30.300 -0.021 0.000 0.854 68 R HN 0.290 nan 8.270 nan 0.000 0.431 69 Y N 1.403 121.655 120.300 -0.080 0.000 2.165 69 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 69 Y C 1.881 177.744 175.900 -0.062 0.000 1.155 69 Y CA 1.605 59.669 58.100 -0.059 0.000 1.164 69 Y CB -0.416 38.024 38.460 -0.033 0.000 0.978 69 Y HN 0.173 nan 8.280 nan 0.000 0.513 70 L N 0.728 121.836 121.223 -0.191 0.000 2.093 70 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 70 L C 2.433 179.156 176.870 -0.246 0.000 1.085 70 L CA 2.118 56.816 54.840 -0.237 0.000 0.755 70 L CB -1.190 40.860 42.059 -0.016 0.000 0.904 70 L HN 0.452 nan 8.230 nan 0.000 0.435 71 Q N -0.617 118.955 119.800 -0.380 0.000 2.079 71 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 71 Q C 2.482 178.298 176.000 -0.308 0.000 0.974 71 Q CA 1.632 57.099 55.803 -0.559 0.000 0.840 71 Q CB -0.142 27.977 28.738 -1.031 0.000 0.898 71 Q HN 0.513 nan 8.270 nan 0.000 0.430 72 R N 0.007 120.353 120.500 -0.258 0.000 2.081 72 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 72 R C 2.023 178.219 176.300 -0.175 0.000 1.131 72 R CA 1.840 57.838 56.100 -0.169 0.000 0.960 72 R CB -0.026 30.221 30.300 -0.089 0.000 0.856 72 R HN 0.181 nan 8.270 nan 0.000 0.436 73 E N 0.201 120.227 120.200 -0.289 0.000 2.060 73 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 73 E C -0.461 176.036 176.600 -0.172 0.000 0.974 73 E CA 1.075 57.310 56.400 -0.274 0.000 0.808 73 E CB 0.338 29.721 29.700 -0.527 0.000 0.768 73 E HN 0.134 nan 8.360 nan 0.000 0.453 74 D N -0.953 119.348 120.400 -0.165 0.000 2.386 74 D HA 0.132 4.772 4.640 -0.000 0.000 0.247 74 D C -2.155 174.129 176.300 -0.026 0.000 1.336 74 D CA -1.933 52.022 54.000 -0.076 0.000 0.976 74 D CB 1.752 42.519 40.800 -0.055 0.000 1.257 74 D HN -0.063 nan 8.370 nan 0.000 0.570 75 P HA -0.113 nan 4.420 nan 0.000 0.217 75 P C 1.154 178.520 177.300 0.111 0.000 1.151 75 P CA 0.734 63.867 63.100 0.055 0.000 0.828 75 P CB 0.932 32.647 31.700 0.025 0.000 0.788 76 E N 1.493 121.728 120.200 0.059 0.000 2.021 76 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 76 E C 2.254 178.889 176.600 0.058 0.000 1.015 76 E CA 1.728 58.158 56.400 0.050 0.000 0.824 76 E CB -0.713 29.005 29.700 0.030 0.000 0.762 76 E HN 0.238 nan 8.360 nan 0.000 0.454 77 R N -0.524 120.010 120.500 0.057 0.000 2.316 77 R HA -0.108 4.232 4.340 -0.000 0.000 0.202 77 R C 2.189 178.532 176.300 0.070 0.000 1.029 77 R CA 1.102 57.233 56.100 0.053 0.000 1.018 77 R CB -0.651 29.676 30.300 0.045 0.000 0.888 77 R HN 0.303 nan 8.270 nan 0.000 0.471 78 Y N 2.224 122.507 120.300 -0.030 0.000 2.153 78 Y HA -0.071 4.479 4.550 -0.000 0.000 0.289 78 Y C 2.389 178.275 175.900 -0.024 0.000 1.127 78 Y CA 1.354 59.432 58.100 -0.036 0.000 1.131 78 Y CB -0.224 38.210 38.460 -0.043 0.000 0.995 78 Y HN -0.065 nan 8.280 nan 0.000 0.505 79 R N 1.245 121.671 120.500 -0.124 0.000 2.211 79 R HA -0.134 4.206 4.340 -0.000 0.000 0.240 79 R C 1.947 178.147 176.300 -0.167 0.000 1.144 79 R CA 1.363 57.341 56.100 -0.203 0.000 0.992 79 R CB -0.969 29.313 30.300 -0.029 0.000 0.869 79 R HN 0.540 nan 8.270 nan 0.000 0.462 80 A N -0.236 122.524 122.820 -0.100 0.000 1.861 80 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 80 A C 1.891 179.431 177.584 -0.073 0.000 1.199 80 A CA 0.982 52.989 52.037 -0.050 0.000 0.613 80 A CB -0.636 18.369 19.000 0.009 0.000 0.846 80 A HN 0.314 nan 8.150 nan 0.000 0.446 81 L N 0.082 121.237 121.223 -0.113 0.000 2.056 81 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 81 L C 2.087 178.825 176.870 -0.220 0.000 1.078 81 L CA 1.609 56.355 54.840 -0.158 0.000 0.749 81 L CB -0.551 41.417 42.059 -0.150 0.000 0.901 81 L HN 0.464 nan 8.230 nan 0.000 0.433 82 I N -0.384 119.986 120.570 -0.333 0.000 2.248 82 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 82 I C 2.263 178.263 176.117 -0.195 0.000 1.107 82 I CA 2.128 63.227 61.300 -0.334 0.000 1.373 82 I CB -0.305 37.319 38.000 -0.626 0.000 1.055 82 I HN 0.617 nan 8.210 nan 0.000 0.418 83 E N 0.683 120.787 120.200 -0.161 0.000 2.075 83 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 83 E C 2.165 178.754 176.600 -0.018 0.000 0.969 83 E CA 0.215 56.566 56.400 -0.081 0.000 0.815 83 E CB 0.090 29.748 29.700 -0.070 0.000 0.776 83 E HN 0.435 nan 8.360 nan 0.000 0.457 84 K N 0.777 121.191 120.400 0.023 0.000 2.015 84 K HA -0.180 4.140 4.320 -0.000 0.000 0.216 84 K C 2.372 179.059 176.600 0.144 0.000 1.052 84 K CA 1.580 57.950 56.287 0.138 0.000 0.937 84 K CB -0.321 32.373 32.500 0.322 0.000 0.719 84 K HN 0.205 nan 8.250 nan 0.000 0.446 85 L N -0.037 121.205 121.223 0.032 0.000 2.042 85 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 85 L C 0.721 177.586 176.870 -0.009 0.000 1.076 85 L CA 1.112 55.933 54.840 -0.031 0.000 0.749 85 L CB -0.613 41.332 42.059 -0.191 0.000 0.893 85 L HN 0.626 nan 8.230 nan 0.000 0.432 86 G N 0.910 109.690 108.800 -0.033 0.000 2.738 86 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.262 86 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.262 86 G C -0.325 174.556 174.900 -0.031 0.000 1.032 86 G CA 0.402 45.486 45.100 -0.027 0.000 1.278 86 G HN 0.474 nan 8.290 nan 0.000 0.537 87 I N -3.168 117.373 120.570 -0.048 0.000 3.784 87 I HA 0.854 5.024 4.170 -0.000 0.000 0.282 87 I C 0.413 176.514 176.117 -0.026 0.000 1.135 87 I CA -1.600 59.682 61.300 -0.031 0.000 1.237 87 I CB 0.916 38.899 38.000 -0.029 0.000 1.324 87 I HN 0.236 nan 8.210 nan 0.000 0.437 88 R N 1.268 121.765 120.500 -0.004 0.000 2.877 88 R HA -0.081 4.259 4.340 -0.000 0.000 0.275 88 R C -0.423 175.882 176.300 0.008 0.000 0.924 88 R CA 0.823 56.931 56.100 0.014 0.000 0.715 88 R CB -2.026 28.288 30.300 0.022 0.000 1.761 88 R HN 1.121 nan 8.270 nan 0.000 0.498 89 G N 0.000 108.807 108.800 0.011 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 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925