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 2ow8_1_p 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 0.000 177.300 177.300 0.001 0.000 1.155 2 P CA 0.000 63.102 63.100 0.004 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 I N -1.184 119.384 120.570 -0.003 0.000 1.563 3 I HA 0.332 4.503 4.170 0.000 0.000 0.312 3 I C -2.107 174.004 176.117 -0.010 0.000 3.182 3 I CA 0.607 61.902 61.300 -0.008 0.000 1.050 3 I CB 0.529 38.523 38.000 -0.009 0.000 2.558 3 I HN 0.163 nan 8.210 nan 0.000 0.694 4 T N 1.213 115.759 114.554 -0.013 0.000 3.011 4 T HA 0.438 4.788 4.350 0.000 0.000 0.303 4 T C 0.570 175.260 174.700 -0.016 0.000 0.997 4 T CA -0.121 61.971 62.100 -0.013 0.000 1.007 4 T CB 1.665 70.525 68.868 -0.012 0.000 1.017 4 T HN 1.110 nan 8.240 nan 0.000 0.443 5 K N 2.323 122.716 120.400 -0.013 0.000 2.207 5 K HA -0.301 4.019 4.320 0.000 0.000 0.208 5 K C 1.217 177.807 176.600 -0.017 0.000 1.046 5 K CA 2.034 58.313 56.287 -0.014 0.000 0.929 5 K CB -0.303 32.192 32.500 -0.009 0.000 0.720 5 K HN 0.657 nan 8.250 nan 0.000 0.463 6 E N 2.008 122.199 120.200 -0.016 0.000 1.983 6 E HA -0.275 4.075 4.350 0.000 0.000 0.208 6 E C 2.082 178.667 176.600 -0.025 0.000 1.006 6 E CA 2.148 58.538 56.400 -0.017 0.000 0.872 6 E CB -0.797 28.894 29.700 -0.014 0.000 0.806 6 E HN 0.784 nan 8.360 nan 0.000 0.510 7 E N 1.677 121.859 120.200 -0.030 0.000 2.147 7 E HA -0.287 4.063 4.350 0.000 0.000 0.199 7 E C 2.139 178.701 176.600 -0.064 0.000 1.005 7 E CA 1.788 58.161 56.400 -0.044 0.000 0.810 7 E CB -0.328 29.345 29.700 -0.044 0.000 0.736 7 E HN 0.230 nan 8.360 nan 0.000 0.460 8 K N 0.863 121.230 120.400 -0.054 0.000 1.971 8 K HA -0.272 4.048 4.320 0.000 0.000 0.221 8 K C 2.413 178.978 176.600 -0.059 0.000 1.050 8 K CA 2.020 58.271 56.287 -0.060 0.000 0.967 8 K CB -0.128 32.348 32.500 -0.040 0.000 0.733 8 K HN 0.114 nan 8.250 nan 0.000 0.445 9 Q N 1.124 120.902 119.800 -0.036 0.000 2.012 9 Q HA -0.280 4.060 4.340 0.000 0.000 0.211 9 Q C 2.195 178.180 176.000 -0.025 0.000 1.009 9 Q CA 2.575 58.364 55.803 -0.024 0.000 0.866 9 Q CB -0.691 28.038 28.738 -0.015 0.000 0.945 9 Q HN 0.608 nan 8.270 nan 0.000 0.414 10 K N 0.998 121.382 120.400 -0.026 0.000 2.059 10 K HA -0.178 4.143 4.320 0.000 0.000 0.212 10 K C 2.078 178.671 176.600 -0.011 0.000 1.050 10 K CA 2.392 58.672 56.287 -0.011 0.000 0.927 10 K CB -0.858 31.637 32.500 -0.009 0.000 0.714 10 K HN 0.193 nan 8.250 nan 0.000 0.447 11 V N -0.485 119.365 119.914 -0.107 0.000 2.469 11 V HA -0.216 3.904 4.120 0.000 0.000 0.251 11 V C 2.221 178.245 176.094 -0.117 0.000 1.064 11 V CA 1.541 63.661 62.300 -0.300 0.000 1.066 11 V CB -0.779 30.730 31.823 -0.523 0.000 0.667 11 V HN 0.219 nan 8.190 nan 0.000 0.461 12 I N 0.760 121.312 120.570 -0.031 0.000 2.286 12 I HA -0.236 3.934 4.170 0.000 0.000 0.248 12 I C 2.789 178.977 176.117 0.119 0.000 1.115 12 I CA 2.054 63.387 61.300 0.055 0.000 1.392 12 I CB -0.811 37.203 38.000 0.024 0.000 1.065 12 I HN 0.433 nan 8.210 nan 0.000 0.418 13 Q N 0.713 120.569 119.800 0.093 0.000 2.096 13 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 13 Q C 1.847 177.916 176.000 0.115 0.000 0.982 13 Q CA 2.011 57.857 55.803 0.072 0.000 0.850 13 Q CB 0.007 28.771 28.738 0.044 0.000 0.901 13 Q HN 0.424 nan 8.270 nan 0.000 0.422 14 E N -1.068 119.292 120.200 0.266 0.000 2.481 14 E HA 0.077 4.427 4.350 0.000 0.000 0.198 14 E C -0.910 175.700 176.600 0.018 0.000 1.027 14 E CA -0.038 56.461 56.400 0.165 0.000 0.900 14 E CB 0.424 30.238 29.700 0.189 0.000 0.993 14 E HN 0.275 nan 8.360 nan 0.000 0.482 15 F N 0.095 120.038 119.950 -0.010 0.000 2.584 15 F HA 0.719 5.246 4.527 0.000 0.000 0.328 15 F C -0.016 175.782 175.800 -0.003 0.000 1.407 15 F CA -0.631 57.366 58.000 -0.006 0.000 1.145 15 F CB 0.663 39.661 39.000 -0.004 0.000 1.440 15 F HN 0.018 nan 8.300 nan 0.000 0.580 16 A N 0.415 123.303 122.820 0.114 0.000 2.573 16 A HA 0.770 5.090 4.320 0.000 0.000 0.310 16 A C 0.234 177.849 177.584 0.052 0.000 1.142 16 A CA -0.745 51.342 52.037 0.084 0.000 0.620 16 A CB 1.187 20.240 19.000 0.089 0.000 1.382 16 A HN 0.281 nan 8.150 nan 0.000 0.545 17 R N -1.558 118.986 120.500 0.074 0.000 2.144 17 R HA 0.308 4.648 4.340 0.000 0.000 0.195 17 R C -0.300 176.082 176.300 0.137 0.000 1.077 17 R CA 0.366 56.516 56.100 0.083 0.000 1.120 17 R CB 0.265 30.613 30.300 0.081 0.000 1.060 17 R HN 0.522 nan 8.270 nan 0.000 0.520 18 F N 3.397 123.350 119.950 0.005 0.000 2.404 18 F HA 0.382 4.909 4.527 0.000 0.000 0.339 18 F C -2.147 173.659 175.800 0.011 0.000 1.105 18 F CA -3.342 54.662 58.000 0.006 0.000 1.087 18 F CB 1.218 40.220 39.000 0.003 0.000 1.143 18 F HN -0.188 nan 8.300 nan 0.000 0.491 19 P HA 0.173 nan 4.420 nan 0.000 0.232 19 P C -0.039 176.914 177.300 -0.578 0.000 1.606 19 P CA 0.883 63.605 63.100 -0.630 0.000 1.105 19 P CB -0.436 30.880 31.700 -0.640 0.000 1.919 20 G N 1.360 110.018 108.800 -0.237 0.000 2.370 20 G HA2 -0.215 3.746 3.960 0.000 0.000 0.268 20 G HA3 -0.215 3.746 3.960 0.000 0.000 0.268 20 G C -0.185 174.837 174.900 0.204 0.000 1.122 20 G CA -0.703 44.376 45.100 -0.035 0.000 0.963 20 G HN 0.385 nan 8.290 nan 0.000 0.500 21 D N 1.080 121.785 120.400 0.507 0.000 2.429 21 D HA 0.334 4.974 4.640 0.000 0.000 0.253 21 D C 1.296 177.739 176.300 0.238 0.000 1.294 21 D CA 0.977 55.386 54.000 0.682 0.000 1.063 21 D CB 0.107 41.171 40.800 0.440 0.000 1.096 21 D HN 0.350 nan 8.370 nan 0.000 0.516 22 T N 1.541 116.212 114.554 0.195 0.000 2.946 22 T HA 0.273 4.623 4.350 0.000 0.000 0.311 22 T C 1.414 176.146 174.700 0.053 0.000 1.063 22 T CA 0.853 63.011 62.100 0.097 0.000 1.139 22 T CB 0.319 69.235 68.868 0.081 0.000 0.994 22 T HN 0.632 nan 8.240 nan 0.000 0.547 23 G N 3.376 112.197 108.800 0.036 0.000 2.187 23 G HA2 -0.276 3.685 3.960 0.000 0.000 0.261 23 G HA3 -0.276 3.685 3.960 0.000 0.000 0.261 23 G C 0.407 175.315 174.900 0.013 0.000 1.000 23 G CA 0.664 45.775 45.100 0.019 0.000 0.718 23 G HN 1.066 nan 8.290 nan 0.000 0.519 24 S N -0.379 115.336 115.700 0.026 0.000 2.576 24 S HA 0.405 4.875 4.470 0.000 0.000 0.272 24 S C 2.278 176.877 174.600 -0.002 0.000 1.352 24 S CA 0.963 59.174 58.200 0.019 0.000 1.021 24 S CB 0.460 63.694 63.200 0.056 0.000 0.887 24 S HN 0.999 nan 8.310 nan 0.000 0.542 25 T N 2.251 116.792 114.554 -0.022 0.000 2.622 25 T HA -0.198 4.152 4.350 0.000 0.000 0.266 25 T C 1.362 176.037 174.700 -0.041 0.000 1.047 25 T CA 1.826 63.893 62.100 -0.054 0.000 1.159 25 T CB -0.993 67.811 68.868 -0.107 0.000 0.863 25 T HN 0.801 nan 8.240 nan 0.000 0.422 26 E N 1.161 121.346 120.200 -0.023 0.000 2.136 26 E HA -0.156 4.194 4.350 0.000 0.000 0.202 26 E C 2.133 178.734 176.600 0.002 0.000 1.019 26 E CA 1.389 57.787 56.400 -0.004 0.000 0.819 26 E CB -0.858 28.858 29.700 0.026 0.000 0.739 26 E HN 0.423 nan 8.360 nan 0.000 0.458 27 V N 1.413 121.332 119.914 0.008 0.000 2.270 27 V HA -0.345 3.775 4.120 0.000 0.000 0.196 27 V C 2.148 178.240 176.094 -0.003 0.000 0.926 27 V CA 2.038 64.343 62.300 0.008 0.000 1.068 27 V CB -1.043 30.790 31.823 0.016 0.000 0.681 27 V HN 0.299 nan 8.190 nan 0.000 0.475 28 Q N -0.189 119.609 119.800 -0.004 0.000 2.250 28 Q HA -0.294 4.046 4.340 0.000 0.000 0.218 28 Q C 1.829 177.823 176.000 -0.010 0.000 1.021 28 Q CA 2.512 58.311 55.803 -0.006 0.000 0.933 28 Q CB -1.355 27.379 28.738 -0.007 0.000 0.993 28 Q HN 0.538 nan 8.270 nan 0.000 0.415 29 V N 1.164 121.068 119.914 -0.017 0.000 2.276 29 V HA -0.350 3.770 4.120 0.000 0.000 0.224 29 V C 2.311 178.398 176.094 -0.012 0.000 0.988 29 V CA 1.951 64.240 62.300 -0.019 0.000 1.003 29 V CB -1.348 30.456 31.823 -0.033 0.000 0.653 29 V HN 0.606 nan 8.190 nan 0.000 0.478 30 A N -0.523 122.291 122.820 -0.010 0.000 1.954 30 A HA -0.291 4.029 4.320 0.000 0.000 0.222 30 A C 2.059 179.635 177.584 -0.014 0.000 1.199 30 A CA 2.571 54.604 52.037 -0.008 0.000 0.657 30 A CB -0.878 18.118 19.000 -0.007 0.000 0.823 30 A HN 0.487 nan 8.150 nan 0.000 0.463 31 L N -1.482 119.732 121.223 -0.015 0.000 2.017 31 L HA -0.282 4.058 4.340 0.000 0.000 0.234 31 L C 2.395 179.258 176.870 -0.012 0.000 1.097 31 L CA 2.296 57.126 54.840 -0.016 0.000 0.816 31 L CB -1.135 40.917 42.059 -0.011 0.000 0.914 31 L HN 0.387 nan 8.230 nan 0.000 0.444 32 L N -1.471 119.748 121.223 -0.007 0.000 2.275 32 L HA -0.130 4.211 4.340 0.000 0.000 0.215 32 L C 2.340 179.210 176.870 -0.000 0.000 1.119 32 L CA 1.483 56.322 54.840 -0.002 0.000 0.790 32 L CB -1.316 40.744 42.059 0.001 0.000 0.919 32 L HN 0.314 nan 8.230 nan 0.000 0.443 33 T N -0.238 114.315 114.554 -0.002 0.000 2.597 33 T HA -0.237 4.113 4.350 0.000 0.000 0.267 33 T C 1.894 176.595 174.700 0.001 0.000 1.053 33 T CA 1.882 63.983 62.100 0.002 0.000 1.165 33 T CB -0.335 68.534 68.868 0.002 0.000 0.863 33 T HN 0.219 nan 8.240 nan 0.000 0.427 34 L N -0.083 121.135 121.223 -0.007 0.000 2.202 34 L HA 0.135 4.475 4.340 0.000 0.000 0.205 34 L C 2.845 179.713 176.870 -0.003 0.000 1.083 34 L CA 0.468 55.303 54.840 -0.009 0.000 0.790 34 L CB -0.392 41.652 42.059 -0.024 0.000 0.942 34 L HN 0.033 nan 8.230 nan 0.000 0.452 35 R N 0.882 121.379 120.500 -0.005 0.000 2.134 35 R HA -0.232 4.108 4.340 0.000 0.000 0.248 35 R C 2.073 178.378 176.300 0.009 0.000 1.143 35 R CA 1.928 58.028 56.100 -0.001 0.000 0.957 35 R CB -0.403 29.896 30.300 -0.002 0.000 0.867 35 R HN 0.260 nan 8.270 nan 0.000 0.441 36 I N 0.889 121.466 120.570 0.010 0.000 2.193 36 I HA -0.227 3.943 4.170 0.000 0.000 0.240 36 I C 1.851 177.981 176.117 0.022 0.000 1.084 36 I CA 1.366 62.676 61.300 0.018 0.000 1.365 36 I CB -1.663 36.346 38.000 0.015 0.000 1.064 36 I HN 0.266 nan 8.210 nan 0.000 0.410 37 N N 0.443 119.153 118.700 0.016 0.000 2.137 37 N HA -0.212 4.528 4.740 0.000 0.000 0.190 37 N C 1.998 177.524 175.510 0.026 0.000 1.017 37 N CA 0.741 53.802 53.050 0.018 0.000 0.859 37 N CB -0.121 38.373 38.487 0.012 0.000 1.002 37 N HN 0.225 nan 8.380 nan 0.000 0.428 38 R N 1.368 121.882 120.500 0.023 0.000 2.092 38 R HA 0.004 4.344 4.340 0.000 0.000 0.231 38 R C 1.939 178.271 176.300 0.054 0.000 1.119 38 R CA 0.888 57.006 56.100 0.030 0.000 0.970 38 R CB -0.483 29.828 30.300 0.018 0.000 0.864 38 R HN 0.355 nan 8.270 nan 0.000 0.440 39 L N -0.368 120.888 121.223 0.054 0.000 2.313 39 L HA 0.011 4.351 4.340 0.000 0.000 0.214 39 L C 2.394 179.327 176.870 0.104 0.000 1.119 39 L CA 0.698 55.587 54.840 0.081 0.000 0.809 39 L CB -0.478 41.617 42.059 0.061 0.000 0.933 39 L HN 0.071 nan 8.230 nan 0.000 0.449 40 S N -0.053 115.688 115.700 0.068 0.000 2.399 40 S HA -0.155 4.315 4.470 0.000 0.000 0.231 40 S C 1.937 176.582 174.600 0.076 0.000 1.022 40 S CA 1.099 59.332 58.200 0.055 0.000 0.983 40 S CB -0.051 63.168 63.200 0.033 0.000 0.803 40 S HN 0.398 nan 8.310 nan 0.000 0.480 41 E N 0.768 121.018 120.200 0.084 0.000 2.038 41 E HA -0.177 4.173 4.350 0.000 0.000 0.195 41 E C 1.900 178.575 176.600 0.125 0.000 1.000 41 E CA 1.107 57.556 56.400 0.083 0.000 0.803 41 E CB -0.901 28.837 29.700 0.065 0.000 0.750 41 E HN 0.645 nan 8.360 nan 0.000 0.448 42 H N 0.133 119.238 119.070 0.058 0.000 2.518 42 H HA -0.099 4.457 4.556 0.000 0.000 0.294 42 H C 1.068 176.469 175.328 0.122 0.000 1.083 42 H CA 0.857 56.949 56.048 0.073 0.000 1.264 42 H CB 0.318 30.115 29.762 0.058 0.000 1.370 42 H HN 0.005 nan 8.280 nan 0.000 0.560 43 L N 0.019 121.373 121.223 0.218 0.000 2.766 43 L HA 0.084 4.424 4.340 0.000 0.000 0.242 43 L C 1.796 178.706 176.870 0.067 0.000 1.136 43 L CA 0.238 55.142 54.840 0.107 0.000 0.933 43 L CB 0.195 42.238 42.059 -0.027 0.000 1.241 43 L HN -0.009 nan 8.230 nan 0.000 0.522 44 K N 0.401 120.845 120.400 0.074 0.000 2.243 44 K HA 0.215 4.535 4.320 0.000 0.000 0.201 44 K C 0.221 176.846 176.600 0.042 0.000 1.051 44 K CA 0.489 56.804 56.287 0.046 0.000 0.970 44 K CB 0.870 33.394 32.500 0.040 0.000 0.755 44 K HN 0.067 nan 8.250 nan 0.000 0.465 45 V N 1.478 121.429 119.914 0.063 0.000 3.244 45 V HA 0.130 4.250 4.120 0.000 0.000 0.253 45 V C -0.774 175.364 176.094 0.074 0.000 0.852 45 V CA -0.522 61.799 62.300 0.035 0.000 1.035 45 V CB 0.728 32.551 31.823 -0.000 0.000 0.955 45 V HN 0.360 nan 8.190 nan 0.000 0.509 46 H N 1.444 120.518 119.070 0.006 0.000 4.648 46 H HA 0.007 4.563 4.556 0.000 0.000 0.434 46 H C 1.294 176.700 175.328 0.129 0.000 1.292 46 H CA 0.238 56.291 56.048 0.009 0.000 1.210 46 H CB 0.099 29.762 29.762 -0.165 0.000 3.929 46 H HN 0.528 nan 8.280 nan 0.000 0.670 47 K N 0.978 121.489 120.400 0.185 0.000 2.071 47 K HA -0.200 4.120 4.320 0.000 0.000 0.217 47 K C 1.013 177.722 176.600 0.182 0.000 1.054 47 K CA 1.557 57.924 56.287 0.134 0.000 0.937 47 K CB 0.072 32.614 32.500 0.070 0.000 0.719 47 K HN 0.075 nan 8.250 nan 0.000 0.454 48 K N 0.771 121.261 120.400 0.150 0.000 2.484 48 K HA -0.136 4.184 4.320 0.000 0.000 0.280 48 K C -0.073 176.647 176.600 0.199 0.000 1.013 48 K CA 0.797 57.136 56.287 0.087 0.000 1.029 48 K CB 0.461 32.980 32.500 0.033 0.000 0.902 48 K HN 0.266 nan 8.250 nan 0.000 0.481 49 D N 1.284 121.747 120.400 0.104 0.000 1.790 49 D HA -0.075 4.565 4.640 0.000 0.000 0.086 49 D C 0.226 176.714 176.300 0.313 0.000 1.464 49 D CA 0.662 54.786 54.000 0.206 0.000 0.623 49 D CB -0.220 40.781 40.800 0.335 0.000 3.228 49 D HN 0.902 nan 8.370 nan 0.000 0.192 50 H N -0.984 118.355 119.070 0.448 0.000 4.674 50 H HA -0.240 4.316 4.556 0.000 0.000 0.065 50 H C 1.578 176.979 175.328 0.122 0.000 0.624 50 H CA 1.441 57.642 56.048 0.256 0.000 0.912 50 H CB -1.311 28.485 29.762 0.056 0.000 0.470 50 H HN 0.313 nan 8.280 nan 0.000 0.817 51 H N 0.943 120.097 119.070 0.140 0.000 2.394 51 H HA -0.228 4.328 4.556 0.000 0.000 0.289 51 H C 2.429 177.719 175.328 -0.063 0.000 1.082 51 H CA 2.065 58.125 56.048 0.021 0.000 1.140 51 H CB -1.089 28.671 29.762 -0.004 0.000 1.390 51 H HN 0.330 nan 8.280 nan 0.000 0.579 52 S N 0.013 115.705 115.700 -0.014 0.000 2.399 52 S HA -0.334 4.136 4.470 0.000 0.000 0.235 52 S C 1.963 176.464 174.600 -0.164 0.000 1.063 52 S CA 1.872 59.963 58.200 -0.180 0.000 1.070 52 S CB -0.364 62.610 63.200 -0.378 0.000 0.904 52 S HN 0.480 nan 8.310 nan 0.000 0.456 53 H N 1.803 120.878 119.070 0.008 0.000 2.312 53 H HA -0.072 4.484 4.556 0.000 0.000 0.299 53 H C 2.423 177.746 175.328 -0.007 0.000 1.051 53 H CA 2.009 58.053 56.048 -0.006 0.000 1.227 53 H CB -1.147 28.628 29.762 0.022 0.000 1.389 53 H HN 0.562 nan 8.280 nan 0.000 0.524 54 R N 1.277 121.855 120.500 0.129 0.000 2.227 54 R HA -0.206 4.134 4.340 0.000 0.000 0.259 54 R C 2.392 178.710 176.300 0.030 0.000 1.139 54 R CA 1.956 58.081 56.100 0.042 0.000 0.969 54 R CB -1.670 28.630 30.300 -0.001 0.000 0.903 54 R HN 0.377 nan 8.270 nan 0.000 0.452 55 G N 1.574 110.390 108.800 0.026 0.000 2.604 55 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 55 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 55 G C 1.371 176.280 174.900 0.014 0.000 1.265 55 G CA 1.381 46.488 45.100 0.012 0.000 0.804 55 G HN 0.507 nan 8.290 nan 0.000 0.579 56 L N 0.045 121.277 121.223 0.016 0.000 2.357 56 L HA 0.001 4.341 4.340 0.000 0.000 0.220 56 L C 2.169 179.056 176.870 0.028 0.000 1.123 56 L CA 1.245 56.097 54.840 0.021 0.000 0.782 56 L CB -0.955 41.122 42.059 0.029 0.000 0.910 56 L HN 0.221 nan 8.230 nan 0.000 0.442 57 L N 0.586 121.829 121.223 0.034 0.000 2.240 57 L HA -0.073 4.267 4.340 0.000 0.000 0.211 57 L C 2.425 179.303 176.870 0.013 0.000 1.106 57 L CA 2.017 56.871 54.840 0.024 0.000 0.793 57 L CB -0.363 41.710 42.059 0.023 0.000 0.927 57 L HN 0.705 nan 8.230 nan 0.000 0.446 58 M N -1.811 117.795 119.600 0.011 0.000 2.175 58 M HA -0.204 4.276 4.480 0.000 0.000 0.264 58 M C 2.152 178.457 176.300 0.009 0.000 1.063 58 M CA 1.618 56.923 55.300 0.007 0.000 1.119 58 M CB -0.758 31.846 32.600 0.005 0.000 1.377 58 M HN 0.068 nan 8.290 nan 0.000 0.415 59 M N 1.459 121.065 119.600 0.009 0.000 2.089 59 M HA -0.171 4.309 4.480 0.000 0.000 0.257 59 M C 2.165 178.471 176.300 0.010 0.000 1.071 59 M CA 1.888 57.193 55.300 0.008 0.000 1.096 59 M CB -0.755 31.850 32.600 0.008 0.000 1.330 59 M HN 0.219 nan 8.290 nan 0.000 0.403 60 V N -0.282 119.639 119.914 0.011 0.000 2.287 60 V HA -0.219 3.901 4.120 0.000 0.000 0.248 60 V C 2.483 178.584 176.094 0.011 0.000 1.053 60 V CA 2.047 64.354 62.300 0.011 0.000 1.027 60 V CB -2.144 29.685 31.823 0.011 0.000 0.646 60 V HN 0.641 nan 8.190 nan 0.000 0.447 61 G N -0.744 108.062 108.800 0.011 0.000 2.628 61 G HA2 -0.415 3.545 3.960 0.000 0.000 0.217 61 G HA3 -0.415 3.545 3.960 0.000 0.000 0.217 61 G C 1.534 176.443 174.900 0.015 0.000 1.240 61 G CA 1.300 46.407 45.100 0.012 0.000 0.792 61 G HN 0.535 nan 8.290 nan 0.000 0.593 62 Q N -0.070 119.738 119.800 0.015 0.000 2.133 62 Q HA -0.269 4.071 4.340 0.000 0.000 0.208 62 Q C 2.510 178.521 176.000 0.019 0.000 0.991 62 Q CA 2.160 57.974 55.803 0.018 0.000 0.867 62 Q CB -0.152 28.595 28.738 0.015 0.000 0.911 62 Q HN 0.452 nan 8.270 nan 0.000 0.417 63 R N 0.619 121.127 120.500 0.014 0.000 2.171 63 R HA -0.250 4.090 4.340 0.000 0.000 0.232 63 R C 2.298 178.610 176.300 0.019 0.000 1.116 63 R CA 2.475 58.582 56.100 0.012 0.000 0.901 63 R CB -0.627 29.679 30.300 0.011 0.000 0.850 63 R HN 0.296 nan 8.270 nan 0.000 0.431 64 R N -0.043 120.470 120.500 0.022 0.000 2.140 64 R HA -0.230 4.110 4.340 0.000 0.000 0.250 64 R C 2.347 178.671 176.300 0.041 0.000 1.150 64 R CA 2.303 58.421 56.100 0.030 0.000 0.966 64 R CB -0.215 30.100 30.300 0.025 0.000 0.869 64 R HN 0.317 nan 8.270 nan 0.000 0.445 65 R N -0.107 120.417 120.500 0.041 0.000 2.113 65 R HA -0.177 4.163 4.340 0.000 0.000 0.231 65 R C 2.292 178.641 176.300 0.082 0.000 1.129 65 R CA 1.968 58.101 56.100 0.056 0.000 0.915 65 R CB -0.701 29.629 30.300 0.049 0.000 0.837 65 R HN 0.144 nan 8.270 nan 0.000 0.430 66 L N 1.227 122.492 121.223 0.069 0.000 2.261 66 L HA -0.174 4.166 4.340 0.000 0.000 0.216 66 L C 2.177 179.066 176.870 0.031 0.000 1.114 66 L CA 1.443 56.329 54.840 0.076 0.000 0.777 66 L CB -0.655 41.410 42.059 0.011 0.000 0.910 66 L HN 0.222 nan 8.230 nan 0.000 0.440 67 L N -1.365 119.880 121.223 0.037 0.000 2.005 67 L HA -0.172 4.168 4.340 0.000 0.000 0.207 67 L C 2.681 179.624 176.870 0.122 0.000 1.072 67 L CA 1.136 56.002 54.840 0.044 0.000 0.744 67 L CB -0.781 41.314 42.059 0.060 0.000 0.895 67 L HN 0.124 nan 8.230 nan 0.000 0.433 68 R N -0.275 120.308 120.500 0.139 0.000 2.113 68 R HA -0.270 4.070 4.340 0.000 0.000 0.244 68 R C 2.346 178.788 176.300 0.237 0.000 1.142 68 R CA 2.317 58.517 56.100 0.166 0.000 0.953 68 R CB -1.030 29.340 30.300 0.117 0.000 0.860 68 R HN 0.455 nan 8.270 nan 0.000 0.438 69 Y N 1.579 121.910 120.300 0.051 0.000 2.002 69 Y HA -0.354 4.196 4.550 0.000 0.000 0.268 69 Y C 2.257 178.173 175.900 0.026 0.000 1.177 69 Y CA 1.401 59.520 58.100 0.033 0.000 1.111 69 Y CB -0.306 38.163 38.460 0.016 0.000 0.952 69 Y HN 0.123 nan 8.280 nan 0.000 0.491 70 L N 1.278 122.655 121.223 0.257 0.000 2.151 70 L HA -0.315 4.025 4.340 0.000 0.000 0.215 70 L C 2.356 179.267 176.870 0.068 0.000 1.084 70 L CA 2.191 57.044 54.840 0.021 0.000 0.764 70 L CB -1.116 40.804 42.059 -0.232 0.000 0.891 70 L HN 0.569 nan 8.230 nan 0.000 0.435 71 Q N 1.197 121.153 119.800 0.259 0.000 2.014 71 Q HA -0.265 4.075 4.340 0.000 0.000 0.207 71 Q C 2.213 178.363 176.000 0.250 0.000 0.993 71 Q CA 2.441 58.502 55.803 0.429 0.000 0.850 71 Q CB -0.538 28.425 28.738 0.376 0.000 0.916 71 Q HN 0.722 nan 8.270 nan 0.000 0.417 72 R N 0.053 120.667 120.500 0.190 0.000 2.388 72 R HA -0.147 4.193 4.340 0.000 0.000 0.233 72 R C 0.875 177.232 176.300 0.094 0.000 1.156 72 R CA 1.001 57.162 56.100 0.102 0.000 1.036 72 R CB 0.074 30.386 30.300 0.020 0.000 0.847 72 R HN 0.127 nan 8.270 nan 0.000 0.483 73 E N 0.854 121.130 120.200 0.127 0.000 3.122 73 E HA 0.087 4.437 4.350 0.000 0.000 0.367 73 E C -0.299 176.324 176.600 0.038 0.000 0.496 73 E CA 0.145 56.591 56.400 0.078 0.000 1.980 73 E CB -0.105 29.638 29.700 0.071 0.000 2.034 73 E HN 0.296 nan 8.360 nan 0.000 0.508 74 D N -0.042 120.340 120.400 -0.030 0.000 2.738 74 D HA 0.154 4.795 4.640 0.000 0.000 0.237 74 D C -2.027 174.285 176.300 0.019 0.000 1.123 74 D CA -1.988 52.011 54.000 -0.002 0.000 0.856 74 D CB 2.544 43.335 40.800 -0.015 0.000 1.552 74 D HN -0.152 nan 8.370 nan 0.000 0.480 75 P HA -0.084 nan 4.420 nan 0.000 0.219 75 P C 0.933 178.315 177.300 0.136 0.000 1.150 75 P CA 0.864 64.078 63.100 0.190 0.000 0.814 75 P CB 0.656 32.430 31.700 0.124 0.000 0.787 76 E N 0.184 120.422 120.200 0.063 0.000 2.208 76 E HA -0.119 4.231 4.350 0.000 0.000 0.193 76 E C 2.148 178.760 176.600 0.021 0.000 0.988 76 E CA 0.767 57.193 56.400 0.042 0.000 0.828 76 E CB -0.415 29.298 29.700 0.022 0.000 0.763 76 E HN -0.044 nan 8.360 nan 0.000 0.478 77 R N -0.340 120.142 120.500 -0.032 0.000 2.083 77 R HA -0.170 4.170 4.340 0.000 0.000 0.237 77 R C 2.231 178.491 176.300 -0.067 0.000 1.137 77 R CA 1.655 57.691 56.100 -0.108 0.000 0.951 77 R CB -1.230 28.917 30.300 -0.254 0.000 0.851 77 R HN 0.418 nan 8.270 nan 0.000 0.434 78 Y N 0.925 121.233 120.300 0.013 0.000 2.109 78 Y HA -0.078 4.472 4.550 0.000 0.000 0.281 78 Y C 2.757 178.663 175.900 0.010 0.000 1.113 78 Y CA 0.800 58.907 58.100 0.012 0.000 1.098 78 Y CB -0.263 38.206 38.460 0.015 0.000 0.996 78 Y HN -0.042 nan 8.280 nan 0.000 0.485 79 R N 0.035 120.655 120.500 0.199 0.000 2.244 79 R HA -0.258 4.082 4.340 0.000 0.000 0.252 79 R C 1.931 178.275 176.300 0.075 0.000 1.177 79 R CA 1.120 57.282 56.100 0.103 0.000 1.004 79 R CB -0.395 29.950 30.300 0.074 0.000 0.873 79 R HN 0.381 nan 8.270 nan 0.000 0.469 80 A N 0.357 123.221 122.820 0.072 0.000 1.941 80 A HA 0.080 4.400 4.320 0.000 0.000 0.214 80 A C 1.889 179.503 177.584 0.050 0.000 1.368 80 A CA -0.070 51.993 52.037 0.044 0.000 0.651 80 A CB -0.443 18.571 19.000 0.023 0.000 1.064 80 A HN 0.129 nan 8.150 nan 0.000 0.492 81 L N -0.343 120.911 121.223 0.052 0.000 2.369 81 L HA -0.244 4.096 4.340 0.000 0.000 0.220 81 L C 1.696 178.613 176.870 0.079 0.000 1.119 81 L CA 1.003 55.876 54.840 0.055 0.000 0.780 81 L CB -0.371 41.711 42.059 0.039 0.000 0.906 81 L HN 0.407 nan 8.230 nan 0.000 0.442 82 I N -1.671 118.954 120.570 0.093 0.000 3.790 82 I HA -0.101 4.069 4.170 0.000 0.000 0.305 82 I C 2.369 178.518 176.117 0.052 0.000 1.253 82 I CA 0.516 61.863 61.300 0.079 0.000 1.355 82 I CB -0.241 37.812 38.000 0.088 0.000 1.137 82 I HN 0.225 nan 8.210 nan 0.000 0.435 83 E N 1.946 122.174 120.200 0.047 0.000 2.085 83 E HA -0.282 4.068 4.350 0.000 0.000 0.194 83 E C 2.029 178.646 176.600 0.030 0.000 0.994 83 E CA 1.371 57.790 56.400 0.032 0.000 0.801 83 E CB -0.375 29.341 29.700 0.027 0.000 0.743 83 E HN 0.350 nan 8.360 nan 0.000 0.453 84 K N 1.392 121.812 120.400 0.033 0.000 2.186 84 K HA 0.042 4.362 4.320 0.000 0.000 0.202 84 K C 1.414 178.042 176.600 0.047 0.000 1.052 84 K CA 0.464 56.772 56.287 0.036 0.000 0.965 84 K CB -0.002 32.518 32.500 0.033 0.000 0.746 84 K HN 0.288 nan 8.250 nan 0.000 0.457 85 L N -1.080 120.173 121.223 0.050 0.000 2.644 85 L HA 0.342 4.682 4.340 0.000 0.000 0.187 85 L C 0.822 177.717 176.870 0.042 0.000 1.767 85 L CA 0.174 55.044 54.840 0.051 0.000 3.065 85 L CB 0.249 42.343 42.059 0.058 0.000 2.923 85 L HN 0.394 nan 8.230 nan 0.000 0.799 86 G N -0.134 108.691 108.800 0.042 0.000 2.207 86 G HA2 -0.112 3.848 3.960 0.000 0.000 0.193 86 G HA3 -0.112 3.848 3.960 0.000 0.000 0.193 86 G C 0.088 175.004 174.900 0.026 0.000 1.050 86 G CA -0.039 45.080 45.100 0.031 0.000 0.780 86 G HN 0.341 nan 8.290 nan 0.000 0.504 87 I N -0.629 119.961 120.570 0.033 0.000 3.555 87 I HA 0.283 4.453 4.170 0.000 0.000 0.304 87 I C 1.836 177.967 176.117 0.023 0.000 1.246 87 I CA 0.241 61.558 61.300 0.028 0.000 1.220 87 I CB -0.521 37.498 38.000 0.032 0.000 1.001 87 I HN 0.236 nan 8.210 nan 0.000 0.513 88 R N 1.573 122.083 120.500 0.017 0.000 2.276 88 R HA 0.124 4.464 4.340 0.000 0.000 0.203 88 R C 1.538 177.839 176.300 0.002 0.000 1.017 88 R CA 0.482 56.585 56.100 0.004 0.000 1.010 88 R CB -0.207 30.086 30.300 -0.012 0.000 0.900 88 R HN 0.571 nan 8.270 nan 0.000 0.469 89 G N 0.000 108.803 108.800 0.005 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 45.102 45.100 0.004 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925