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 2gbj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG GGGGGGGGKT ITLEVEPSDT IENVKAKIQD KEGIPPDQQR DATA SEQUENCE LIFAGKQLED GRTLSDYNIQ KESTLHLVLR L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.233 176.300 -0.111 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.066 0.000 1.302 2 Q N 4.580 124.290 119.800 -0.150 0.000 2.271 2 Q HA 0.823 5.376 4.340 0.355 0.000 0.258 2 Q C -1.331 174.457 176.000 -0.354 0.000 0.936 2 Q CA -0.730 54.921 55.803 -0.252 0.000 0.909 2 Q CB 1.494 30.061 28.738 -0.285 0.000 1.253 2 Q HN 0.658 nan 8.270 nan 0.000 0.440 3 I N -1.040 119.290 120.570 -0.400 0.000 3.108 3 I HA 0.655 5.038 4.170 0.355 0.000 0.312 3 I C -1.336 174.460 176.117 -0.535 0.000 1.095 3 I CA -1.200 59.856 61.300 -0.407 0.000 1.000 3 I CB 1.712 39.596 38.000 -0.194 0.000 1.229 3 I HN 0.411 nan 8.210 nan 0.000 0.454 4 F N 1.831 121.758 119.950 -0.037 0.000 2.538 4 F HA 0.761 5.474 4.527 0.309 0.000 0.325 4 F C -0.229 175.534 175.800 -0.062 0.000 1.066 4 F CA -0.913 57.062 58.000 -0.042 0.000 0.946 4 F CB 2.161 41.138 39.000 -0.038 0.000 1.199 4 F HN 0.117 nan 8.300 nan 0.000 0.473 5 V N 2.157 122.152 119.914 0.134 0.000 2.588 5 V HA 0.512 4.845 4.120 0.355 0.000 0.304 5 V C -0.663 175.429 176.094 -0.003 0.000 1.042 5 V CA -1.066 61.250 62.300 0.027 0.000 0.877 5 V CB 1.879 33.710 31.823 0.012 0.000 0.996 5 V HN 0.786 nan 8.190 nan 0.000 0.425 6 K N 1.663 122.008 120.400 -0.091 0.000 2.400 6 K HA 0.866 5.399 4.320 0.355 0.000 0.246 6 K C -0.463 176.108 176.600 -0.047 0.000 0.995 6 K CA -0.670 55.566 56.287 -0.085 0.000 0.840 6 K CB 2.340 34.757 32.500 -0.139 0.000 1.293 6 K HN 0.625 nan 8.250 nan 0.000 0.445 7 T N -1.123 113.428 114.554 -0.004 0.000 2.937 7 T HA 0.436 4.999 4.350 0.355 0.000 0.283 7 T C 0.486 175.223 174.700 0.062 0.000 1.012 7 T CA -1.099 61.021 62.100 0.032 0.000 0.997 7 T CB 0.632 69.514 68.868 0.023 0.000 1.136 7 T HN 0.456 nan 8.240 nan 0.000 0.551 8 L N 1.081 122.346 121.223 0.071 0.000 2.452 8 L HA 0.192 4.745 4.340 0.355 0.000 0.267 8 L C 1.807 178.703 176.870 0.044 0.000 1.188 8 L CA -0.565 54.318 54.840 0.071 0.000 0.821 8 L CB 0.196 42.285 42.059 0.050 0.000 1.102 8 L HN 0.868 nan 8.230 nan 0.000 0.470 9 T N 0.743 115.321 114.554 0.039 0.000 2.812 9 T HA 0.099 4.662 4.350 0.355 0.000 0.264 9 T C 0.741 175.451 174.700 0.016 0.000 1.042 9 T CA 0.951 63.065 62.100 0.023 0.000 1.140 9 T CB -0.084 68.796 68.868 0.019 0.000 0.870 9 T HN 0.969 nan 8.240 nan 0.000 0.445 10 G N -0.340 108.469 108.800 0.015 0.000 2.662 10 G HA2 0.159 4.331 3.960 0.355 0.000 0.686 10 G HA3 0.159 4.331 3.960 0.355 0.000 0.686 10 G C 0.352 175.255 174.900 0.005 0.000 1.271 10 G CA -0.504 44.602 45.100 0.009 0.000 0.816 10 G HN 0.494 nan 8.290 nan 0.000 0.608 11 G N -0.526 108.275 108.800 0.002 0.000 3.374 11 G HA2 0.509 4.682 3.960 0.355 0.000 0.252 11 G HA3 0.509 4.682 3.960 0.355 0.000 0.252 11 G C 1.160 176.060 174.900 0.000 0.000 1.326 11 G CA 1.013 46.113 45.100 0.000 0.000 1.133 11 G HN 1.726 nan 8.290 nan 0.000 0.528 12 G N -1.043 107.758 108.800 0.002 0.000 3.062 12 G HA2 0.465 4.638 3.960 0.355 0.000 0.228 12 G HA3 0.465 4.638 3.960 0.355 0.000 0.228 12 G C 0.951 175.851 174.900 0.001 0.000 1.094 12 G CA 0.519 45.620 45.100 0.001 0.000 0.782 12 G HN 1.135 nan 8.290 nan 0.000 0.541 13 G N -0.376 108.425 108.800 0.001 0.000 2.698 13 G HA2 0.316 4.489 3.960 0.355 0.000 0.233 13 G HA3 0.316 4.489 3.960 0.355 0.000 0.233 13 G C 0.994 175.895 174.900 0.001 0.000 1.352 13 G CA 0.347 45.448 45.100 0.001 0.000 0.879 13 G HN 1.972 nan 8.290 nan 0.000 0.567 14 G N -1.124 107.676 108.800 0.000 0.000 2.586 14 G HA2 0.362 4.535 3.960 0.355 0.000 0.308 14 G HA3 0.362 4.535 3.960 0.355 0.000 0.308 14 G C 2.175 177.075 174.900 0.000 0.000 1.317 14 G CA 1.875 46.975 45.100 -0.000 0.000 0.922 14 G HN 3.048 nan 8.290 nan 0.000 0.551 15 G N -1.091 107.709 108.800 0.000 0.000 2.337 15 G HA2 0.283 4.456 3.960 0.355 0.000 0.290 15 G HA3 0.283 4.456 3.960 0.355 0.000 0.290 15 G C 1.985 176.885 174.900 -0.000 0.000 1.003 15 G CA 0.911 46.011 45.100 0.000 0.000 0.825 15 G HN 3.126 nan 8.290 nan 0.000 0.509 16 G N -1.118 107.681 108.800 -0.002 0.000 2.543 16 G HA2 0.292 4.465 3.960 0.355 0.000 0.286 16 G HA3 0.292 4.465 3.960 0.355 0.000 0.286 16 G C 1.458 176.356 174.900 -0.002 0.000 1.153 16 G CA 2.131 47.229 45.100 -0.004 0.000 0.968 16 G HN 2.574 nan 8.290 nan 0.000 0.544 17 G N -2.561 106.237 108.800 -0.002 0.000 2.617 17 G HA2 0.273 4.446 3.960 0.355 0.000 0.197 17 G HA3 0.273 4.446 3.960 0.355 0.000 0.197 17 G C 1.823 176.719 174.900 -0.005 0.000 1.017 17 G CA 1.131 46.232 45.100 0.002 0.000 0.713 17 G HN 2.246 nan 8.290 nan 0.000 0.481 18 G N 0.691 109.480 108.800 -0.017 0.000 2.985 18 G HA2 0.304 4.477 3.960 0.355 0.000 0.209 18 G HA3 0.304 4.477 3.960 0.355 0.000 0.209 18 G C 0.650 175.520 174.900 -0.049 0.000 1.165 18 G CA 0.981 46.059 45.100 -0.036 0.000 0.776 18 G HN 0.601 nan 8.290 nan 0.000 0.541 19 K N 1.547 121.928 120.400 -0.031 0.000 2.448 19 K HA 0.229 4.762 4.320 0.355 0.000 0.278 19 K C -0.083 176.501 176.600 -0.026 0.000 1.009 19 K CA 0.302 56.573 56.287 -0.026 0.000 0.995 19 K CB 0.304 32.797 32.500 -0.011 0.000 0.917 19 K HN 0.182 nan 8.250 nan 0.000 0.481 20 T N 1.582 116.126 114.554 -0.016 0.000 2.916 20 T HA 0.597 5.160 4.350 0.355 0.000 0.292 20 T C 0.182 174.922 174.700 0.066 0.000 1.064 20 T CA -1.091 61.022 62.100 0.021 0.000 1.011 20 T CB 0.985 69.867 68.868 0.023 0.000 1.152 20 T HN 0.614 nan 8.240 nan 0.000 0.510 21 I N -0.965 119.660 120.570 0.092 0.000 2.910 21 I HA 0.827 5.210 4.170 0.355 0.000 0.310 21 I C -0.235 175.965 176.117 0.137 0.000 1.043 21 I CA -1.101 60.253 61.300 0.091 0.000 1.053 21 I CB 2.393 40.418 38.000 0.041 0.000 1.242 21 I HN 0.877 nan 8.210 nan 0.000 0.452 22 T N 2.028 116.624 114.554 0.071 0.000 2.888 22 T HA 0.736 5.299 4.350 0.355 0.000 0.284 22 T C -0.608 174.045 174.700 -0.078 0.000 1.017 22 T CA -0.757 61.314 62.100 -0.048 0.000 1.022 22 T CB 1.678 70.497 68.868 -0.081 0.000 1.013 22 T HN 0.585 nan 8.240 nan 0.000 0.465 23 L N 1.460 122.602 121.223 -0.136 0.000 2.362 23 L HA 0.575 5.128 4.340 0.355 0.000 0.271 23 L C 0.031 176.826 176.870 -0.124 0.000 1.002 23 L CA -1.014 53.764 54.840 -0.102 0.000 0.818 23 L CB 2.288 44.296 42.059 -0.086 0.000 1.298 23 L HN 0.781 nan 8.230 nan 0.000 0.420 24 E N 2.486 122.634 120.200 -0.088 0.000 2.146 24 E HA 0.537 5.100 4.350 0.355 0.000 0.282 24 E C -1.231 175.328 176.600 -0.068 0.000 0.989 24 E CA -0.563 55.787 56.400 -0.082 0.000 0.799 24 E CB 1.421 31.085 29.700 -0.060 0.000 1.088 24 E HN 0.427 nan 8.360 nan 0.000 0.397 25 V N 0.858 120.728 119.914 -0.073 0.000 3.159 25 V HA 0.597 4.929 4.120 0.355 0.000 0.308 25 V C -0.825 175.236 176.094 -0.054 0.000 1.190 25 V CA -1.059 61.204 62.300 -0.061 0.000 1.037 25 V CB 2.035 33.815 31.823 -0.071 0.000 1.060 25 V HN 0.522 nan 8.190 nan 0.000 0.437 26 E N 1.515 121.689 120.200 -0.043 0.000 2.212 26 E HA 0.476 5.039 4.350 0.355 0.000 0.270 26 E C -2.190 174.388 176.600 -0.037 0.000 0.956 26 E CA -2.180 54.198 56.400 -0.037 0.000 0.825 26 E CB 2.055 31.738 29.700 -0.028 0.000 1.167 26 E HN 0.508 nan 8.360 nan 0.000 0.400 27 P HA -0.164 nan 4.420 nan 0.000 0.217 27 P C 0.997 178.282 177.300 -0.025 0.000 1.148 27 P CA 1.461 64.542 63.100 -0.031 0.000 0.828 27 P CB 0.223 31.908 31.700 -0.024 0.000 0.783 28 S N -2.873 112.813 115.700 -0.022 0.000 2.593 28 S HA 0.036 4.719 4.470 0.355 0.000 0.217 28 S C 0.607 175.197 174.600 -0.016 0.000 0.966 28 S CA -0.190 57.998 58.200 -0.019 0.000 0.914 28 S CB -0.789 62.400 63.200 -0.017 0.000 0.776 28 S HN 0.019 nan 8.310 nan 0.000 0.523 29 D N 3.823 124.212 120.400 -0.018 0.000 2.414 29 D HA 0.217 5.070 4.640 0.355 0.000 0.242 29 D C 0.709 177.008 176.300 -0.003 0.000 1.129 29 D CA 0.506 54.497 54.000 -0.014 0.000 0.885 29 D CB 1.289 42.076 40.800 -0.021 0.000 1.198 29 D HN 0.472 nan 8.370 nan 0.000 0.437 30 T N -0.714 113.842 114.554 0.003 0.000 2.849 30 T HA 0.185 4.748 4.350 0.355 0.000 0.284 30 T C 1.789 176.504 174.700 0.026 0.000 1.004 30 T CA -0.881 61.230 62.100 0.019 0.000 1.021 30 T CB 0.819 69.697 68.868 0.017 0.000 1.013 30 T HN 0.117 nan 8.240 nan 0.000 0.527 31 I N 0.519 121.121 120.570 0.053 0.000 2.286 31 I HA -0.115 4.268 4.170 0.355 0.000 0.248 31 I C 2.557 178.688 176.117 0.023 0.000 1.115 31 I CA 1.503 62.830 61.300 0.044 0.000 1.392 31 I CB -1.351 36.695 38.000 0.077 0.000 1.065 31 I HN 0.926 nan 8.210 nan 0.000 0.418 32 E N 1.293 121.507 120.200 0.025 0.000 2.085 32 E HA -0.250 4.313 4.350 0.355 0.000 0.194 32 E C 1.913 178.517 176.600 0.006 0.000 0.994 32 E CA 1.729 58.138 56.400 0.015 0.000 0.801 32 E CB -0.042 29.667 29.700 0.016 0.000 0.743 32 E HN 0.586 nan 8.360 nan 0.000 0.453 33 N N -0.444 118.258 118.700 0.004 0.000 2.104 33 N HA -0.169 4.783 4.740 0.355 0.000 0.190 33 N C 1.900 177.405 175.510 -0.009 0.000 1.024 33 N CA 1.282 54.329 53.050 -0.004 0.000 0.853 33 N CB 0.040 38.523 38.487 -0.006 0.000 1.008 33 N HN 0.007 nan 8.380 nan 0.000 0.424 34 V N 1.702 121.610 119.914 -0.010 0.000 2.343 34 V HA -0.235 4.098 4.120 0.355 0.000 0.247 34 V C 2.050 178.136 176.094 -0.013 0.000 1.051 34 V CA 1.624 63.913 62.300 -0.018 0.000 1.036 34 V CB -0.415 31.394 31.823 -0.024 0.000 0.654 34 V HN 0.284 nan 8.190 nan 0.000 0.451 35 K N 0.294 120.690 120.400 -0.006 0.000 2.103 35 K HA -0.142 4.390 4.320 0.355 0.000 0.207 35 K C 2.290 178.888 176.600 -0.003 0.000 1.048 35 K CA 1.475 57.761 56.287 -0.002 0.000 0.930 35 K CB -0.411 32.090 32.500 0.002 0.000 0.716 35 K HN 0.490 nan 8.250 nan 0.000 0.444 36 A N 1.841 124.659 122.820 -0.004 0.000 1.930 36 A HA -0.184 4.349 4.320 0.355 0.000 0.217 36 A C 1.836 179.416 177.584 -0.007 0.000 1.175 36 A CA 1.449 53.484 52.037 -0.004 0.000 0.627 36 A CB -0.236 18.762 19.000 -0.004 0.000 0.815 36 A HN 0.198 nan 8.150 nan 0.000 0.443 37 K N -0.417 119.977 120.400 -0.011 0.000 2.148 37 K HA 0.014 4.546 4.320 0.355 0.000 0.204 37 K C 1.702 178.294 176.600 -0.013 0.000 1.050 37 K CA 1.316 57.594 56.287 -0.015 0.000 0.942 37 K CB -0.308 32.178 32.500 -0.023 0.000 0.724 37 K HN 0.523 nan 8.250 nan 0.000 0.446 38 I N 1.264 121.827 120.570 -0.010 0.000 2.252 38 I HA -0.297 4.086 4.170 0.355 0.000 0.245 38 I C 2.825 178.940 176.117 -0.003 0.000 1.102 38 I CA 1.190 62.486 61.300 -0.006 0.000 1.385 38 I CB -0.232 37.767 38.000 -0.003 0.000 1.064 38 I HN 0.282 nan 8.210 nan 0.000 0.414 39 Q N 1.099 120.897 119.800 -0.002 0.000 2.096 39 Q HA -0.267 4.286 4.340 0.355 0.000 0.204 39 Q C 1.648 177.647 176.000 -0.002 0.000 0.982 39 Q CA 2.164 57.967 55.803 -0.001 0.000 0.850 39 Q CB 0.011 28.749 28.738 -0.001 0.000 0.901 39 Q HN 0.454 nan 8.270 nan 0.000 0.422 40 D N 0.429 120.827 120.400 -0.004 0.000 2.133 40 D HA -0.177 4.676 4.640 0.355 0.000 0.195 40 D C 1.634 177.932 176.300 -0.003 0.000 0.997 40 D CA 1.434 55.432 54.000 -0.004 0.000 0.840 40 D CB -0.078 40.718 40.800 -0.007 0.000 0.947 40 D HN 0.342 nan 8.370 nan 0.000 0.452 41 K N -0.179 120.219 120.400 -0.003 0.000 2.137 41 K HA 0.031 4.564 4.320 0.355 0.000 0.202 41 K C 1.509 178.110 176.600 0.002 0.000 1.052 41 K CA 0.653 56.940 56.287 -0.000 0.000 0.961 41 K CB 0.369 32.869 32.500 -0.000 0.000 0.741 41 K HN 0.047 nan 8.250 nan 0.000 0.452 42 E N -0.928 119.273 120.200 0.002 0.000 2.514 42 E HA 0.075 4.638 4.350 0.355 0.000 0.215 42 E C 0.916 177.518 176.600 0.003 0.000 0.946 42 E CA 0.465 56.867 56.400 0.004 0.000 1.038 42 E CB 1.425 31.128 29.700 0.005 0.000 1.069 42 E HN 0.427 nan 8.360 nan 0.000 0.503 43 G N 1.797 110.598 108.800 0.002 0.000 2.179 43 G HA2 -0.237 3.936 3.960 0.355 0.000 0.260 43 G HA3 -0.237 3.936 3.960 0.355 0.000 0.260 43 G C 0.350 175.252 174.900 0.003 0.000 0.977 43 G CA 0.160 45.261 45.100 0.002 0.000 0.641 43 G HN 0.176 nan 8.290 nan 0.000 0.533 44 I N 2.016 122.588 120.570 0.003 0.000 2.396 44 I HA 0.260 4.643 4.170 0.355 0.000 0.289 44 I C -1.806 174.313 176.117 0.004 0.000 1.056 44 I CA -2.919 58.383 61.300 0.004 0.000 1.365 44 I CB 0.370 38.373 38.000 0.006 0.000 1.407 44 I HN -0.130 nan 8.210 nan 0.000 0.509 45 P HA 0.081 nan 4.420 nan 0.000 0.266 45 P C -1.902 175.400 177.300 0.004 0.000 1.195 45 P CA -0.809 62.293 63.100 0.004 0.000 0.768 45 P CB 0.041 31.744 31.700 0.004 0.000 0.838 46 P HA -0.190 nan 4.420 nan 0.000 0.218 46 P C 0.779 178.083 177.300 0.007 0.000 1.148 46 P CA 1.462 64.565 63.100 0.005 0.000 0.822 46 P CB -0.043 31.660 31.700 0.005 0.000 0.784 47 D N -0.846 119.558 120.400 0.006 0.000 2.218 47 D HA -0.142 4.711 4.640 0.355 0.000 0.204 47 D C 1.560 177.865 176.300 0.007 0.000 0.976 47 D CA 1.078 55.082 54.000 0.007 0.000 0.853 47 D CB -0.380 40.423 40.800 0.006 0.000 0.939 47 D HN 0.345 nan 8.370 nan 0.000 0.481 48 Q N -0.375 119.429 119.800 0.007 0.000 2.246 48 Q HA 0.147 4.700 4.340 0.355 0.000 0.202 48 Q C -0.082 175.923 176.000 0.009 0.000 0.883 48 Q CA 0.001 55.809 55.803 0.008 0.000 0.952 48 Q CB 0.639 29.381 28.738 0.007 0.000 1.078 48 Q HN 0.307 nan 8.270 nan 0.000 0.493 49 Q N 0.586 120.391 119.800 0.009 0.000 2.282 49 Q HA 0.478 5.031 4.340 0.355 0.000 0.260 49 Q C -0.699 175.307 176.000 0.011 0.000 0.964 49 Q CA -0.357 55.452 55.803 0.010 0.000 0.880 49 Q CB 1.877 30.620 28.738 0.009 0.000 1.286 49 Q HN 0.022 nan 8.270 nan 0.000 0.445 50 R N 1.961 122.469 120.500 0.013 0.000 2.599 50 R HA 0.573 5.126 4.340 0.355 0.000 0.295 50 R C -0.993 175.317 176.300 0.017 0.000 0.963 50 R CA -0.641 55.466 56.100 0.012 0.000 0.883 50 R CB 1.540 31.847 30.300 0.012 0.000 1.171 50 R HN 0.440 nan 8.270 nan 0.000 0.450 51 L N 3.988 125.216 121.223 0.007 0.000 2.334 51 L HA 0.589 5.142 4.340 0.355 0.000 0.276 51 L C -0.576 176.299 176.870 0.008 0.000 1.014 51 L CA -1.026 53.823 54.840 0.015 0.000 0.815 51 L CB 1.621 43.675 42.059 -0.008 0.000 1.268 51 L HN 0.373 nan 8.230 nan 0.000 0.428 52 I N 2.602 123.212 120.570 0.067 0.000 2.545 52 I HA 0.476 4.859 4.170 0.355 0.000 0.292 52 I C -0.935 175.299 176.117 0.195 0.000 1.040 52 I CA -0.498 60.841 61.300 0.064 0.000 1.068 52 I CB 1.843 39.863 38.000 0.033 0.000 1.251 52 I HN 0.370 nan 8.210 nan 0.000 0.424 53 F N 4.323 124.231 119.950 -0.069 0.000 2.596 53 F HA 0.653 5.229 4.527 0.081 0.000 0.311 53 F C 0.561 176.338 175.800 -0.040 0.000 1.116 53 F CA -0.310 57.679 58.000 -0.018 0.000 0.957 53 F CB 1.919 40.887 39.000 -0.053 0.000 1.250 53 F HN 0.734 nan 8.300 nan 0.000 0.444 54 A N 3.372 125.815 122.820 -0.629 0.000 2.832 54 A HA 0.143 4.676 4.320 0.355 0.000 0.280 54 A C 1.649 179.100 177.584 -0.223 0.000 1.464 54 A CA 1.579 53.328 52.037 -0.479 0.000 0.804 54 A CB -2.252 16.474 19.000 -0.456 0.000 1.020 54 A HN 2.766 nan 8.150 nan 0.000 0.563 55 G N -2.081 106.602 108.800 -0.194 0.000 2.162 55 G HA2 -0.272 3.901 3.960 0.355 0.000 0.260 55 G HA3 -0.272 3.901 3.960 0.355 0.000 0.260 55 G C 0.025 174.877 174.900 -0.081 0.000 0.976 55 G CA 1.504 46.523 45.100 -0.135 0.000 0.655 55 G HN 1.456 nan 8.290 nan 0.000 0.533 56 K N 0.173 120.535 120.400 -0.064 0.000 2.270 56 K HA 0.531 5.064 4.320 0.355 0.000 0.255 56 K C 0.346 176.915 176.600 -0.052 0.000 0.936 56 K CA -0.698 55.569 56.287 -0.034 0.000 0.809 56 K CB 1.038 33.540 32.500 0.003 0.000 1.131 56 K HN 0.206 nan 8.250 nan 0.000 0.427 57 Q N 3.785 123.563 119.800 -0.036 0.000 2.313 57 Q HA 0.153 4.706 4.340 0.355 0.000 0.266 57 Q C -0.901 175.048 176.000 -0.085 0.000 0.989 57 Q CA -0.155 55.623 55.803 -0.043 0.000 0.890 57 Q CB 0.567 29.298 28.738 -0.012 0.000 1.200 57 Q HN 0.505 nan 8.270 nan 0.000 0.396 58 L N 3.683 124.817 121.223 -0.148 0.000 2.312 58 L HA 0.361 4.913 4.340 0.355 0.000 0.281 58 L C 0.048 176.912 176.870 -0.009 0.000 1.070 58 L CA -0.422 54.261 54.840 -0.263 0.000 0.805 58 L CB 1.200 43.032 42.059 -0.379 0.000 1.174 58 L HN 0.636 nan 8.230 nan 0.000 0.434 59 E N 1.369 121.667 120.200 0.164 0.000 2.242 59 E HA 0.077 4.639 4.350 0.355 0.000 0.275 59 E C -0.254 176.433 176.600 0.145 0.000 1.002 59 E CA -0.737 55.755 56.400 0.152 0.000 0.841 59 E CB 1.661 31.464 29.700 0.171 0.000 1.109 59 E HN 0.505 nan 8.360 nan 0.000 0.394 60 D N 2.291 122.742 120.400 0.084 0.000 2.144 60 D HA -0.104 4.749 4.640 0.355 0.000 0.199 60 D C 1.645 177.982 176.300 0.062 0.000 0.984 60 D CA 1.086 55.123 54.000 0.062 0.000 0.834 60 D CB -0.031 40.792 40.800 0.039 0.000 0.955 60 D HN 0.684 nan 8.370 nan 0.000 0.465 61 G N 0.026 108.861 108.800 0.059 0.000 2.880 61 G HA2 -0.045 4.128 3.960 0.355 0.000 0.209 61 G HA3 -0.045 4.128 3.960 0.355 0.000 0.209 61 G C 0.838 175.755 174.900 0.029 0.000 1.157 61 G CA -0.244 44.877 45.100 0.036 0.000 0.779 61 G HN 0.108 nan 8.290 nan 0.000 0.539 62 R N 0.535 121.067 120.500 0.054 0.000 2.577 62 R HA 0.418 4.971 4.340 0.355 0.000 0.269 62 R C 0.448 176.767 176.300 0.032 0.000 1.084 62 R CA 0.028 56.128 56.100 0.000 0.000 1.163 62 R CB 0.459 30.706 30.300 -0.089 0.000 1.100 62 R HN 0.219 nan 8.270 nan 0.000 0.547 63 T N -1.985 112.555 114.554 -0.024 0.000 2.927 63 T HA 0.251 4.814 4.350 0.355 0.000 0.281 63 T C 1.660 176.384 174.700 0.040 0.000 0.998 63 T CA -0.904 61.199 62.100 0.005 0.000 1.019 63 T CB 0.778 69.633 68.868 -0.022 0.000 1.061 63 T HN 0.450 nan 8.240 nan 0.000 0.518 64 L N 1.185 122.428 121.223 0.033 0.000 2.043 64 L HA -0.144 4.409 4.340 0.355 0.000 0.212 64 L C 3.175 180.052 176.870 0.011 0.000 1.075 64 L CA 1.936 56.789 54.840 0.022 0.000 0.752 64 L CB -0.894 41.141 42.059 -0.041 0.000 0.891 64 L HN 0.964 nan 8.230 nan 0.000 0.432 65 S N -1.245 114.447 115.700 -0.014 0.000 2.399 65 S HA -0.185 4.498 4.470 0.355 0.000 0.231 65 S C 1.515 176.096 174.600 -0.031 0.000 1.022 65 S CA 1.185 59.375 58.200 -0.016 0.000 0.983 65 S CB -0.416 62.771 63.200 -0.022 0.000 0.803 65 S HN 0.376 nan 8.310 nan 0.000 0.480 66 D N 0.653 120.999 120.400 -0.091 0.000 2.218 66 D HA -0.060 4.793 4.640 0.355 0.000 0.204 66 D C 0.734 176.877 176.300 -0.261 0.000 0.976 66 D CA 1.100 54.972 54.000 -0.214 0.000 0.853 66 D CB -0.272 40.316 40.800 -0.352 0.000 0.939 66 D HN 0.581 nan 8.370 nan 0.000 0.481 67 Y N -0.032 120.284 120.300 0.027 0.000 2.485 67 Y HA 0.160 4.944 4.550 0.390 0.000 0.260 67 Y C 0.191 176.171 175.900 0.134 0.000 1.173 67 Y CA -0.415 57.737 58.100 0.086 0.000 1.252 67 Y CB -0.588 37.914 38.460 0.071 0.000 1.123 67 Y HN -0.089 nan 8.280 nan 0.000 0.524 68 N N 0.075 118.879 118.700 0.174 0.000 2.747 68 N HA -0.220 4.733 4.740 0.355 0.000 0.249 68 N C -0.880 174.700 175.510 0.117 0.000 1.107 68 N CA 0.274 53.421 53.050 0.163 0.000 0.707 68 N CB -1.550 37.072 38.487 0.226 0.000 1.054 68 N HN 0.248 nan 8.380 nan 0.000 0.555 69 I N 1.536 122.054 120.570 -0.086 0.000 2.337 69 I HA 0.077 4.460 4.170 0.355 0.000 0.291 69 I C 0.872 176.908 176.117 -0.135 0.000 1.046 69 I CA -0.015 61.081 61.300 -0.339 0.000 1.324 69 I CB 0.602 38.306 38.000 -0.494 0.000 1.409 69 I HN 0.213 nan 8.210 nan 0.000 0.494 70 Q N 6.511 126.266 119.800 -0.075 0.000 3.017 70 Q HA 0.459 5.012 4.340 0.355 0.000 0.299 70 Q C -0.772 175.212 176.000 -0.028 0.000 1.046 70 Q CA -1.314 54.474 55.803 -0.025 0.000 0.821 70 Q CB 0.956 29.708 28.738 0.024 0.000 1.481 70 Q HN 0.480 nan 8.270 nan 0.000 0.494 71 K N 0.627 121.017 120.400 -0.018 0.000 2.484 71 K HA -0.056 4.477 4.320 0.355 0.000 0.280 71 K C -0.627 175.982 176.600 0.015 0.000 1.013 71 K CA 0.465 56.734 56.287 -0.030 0.000 1.029 71 K CB 0.292 32.780 32.500 -0.021 0.000 0.902 71 K HN 0.713 nan 8.250 nan 0.000 0.481 72 E N -0.339 119.851 120.200 -0.017 0.000 3.801 72 E HA -0.168 4.395 4.350 0.355 0.000 0.319 72 E C -0.751 176.009 176.600 0.267 0.000 0.784 72 E CA 1.104 57.598 56.400 0.157 0.000 1.183 72 E CB -1.991 27.858 29.700 0.248 0.000 1.601 72 E HN 0.752 nan 8.360 nan 0.000 0.441 73 S N 0.775 116.561 115.700 0.143 0.000 2.568 73 S HA 0.236 4.919 4.470 0.355 0.000 0.282 73 S C 0.443 175.188 174.600 0.241 0.000 1.338 73 S CA 0.380 58.699 58.200 0.198 0.000 1.045 73 S CB 0.949 64.160 63.200 0.018 0.000 0.873 73 S HN 0.165 nan 8.310 nan 0.000 0.516 74 T N 3.652 118.395 114.554 0.315 0.000 2.786 74 T HA 0.466 5.029 4.350 0.355 0.000 0.283 74 T C -0.249 174.587 174.700 0.227 0.000 0.992 74 T CA -0.502 61.731 62.100 0.221 0.000 0.954 74 T CB 0.335 69.267 68.868 0.106 0.000 0.934 74 T HN 0.334 nan 8.240 nan 0.000 0.440 75 L N 3.573 124.851 121.223 0.092 0.000 2.343 75 L HA 0.509 5.062 4.340 0.355 0.000 0.275 75 L C 0.388 177.236 176.870 -0.038 0.000 1.056 75 L CA -1.073 53.845 54.840 0.131 0.000 0.804 75 L CB 0.863 42.947 42.059 0.042 0.000 1.203 75 L HN 0.563 nan 8.230 nan 0.000 0.440 76 H N 3.041 122.166 119.070 0.090 0.000 2.476 76 H HA 0.318 5.045 4.556 0.284 0.000 0.328 76 H C -0.865 174.482 175.328 0.032 0.000 1.073 76 H CA -0.825 55.255 56.048 0.053 0.000 1.229 76 H CB 2.676 32.462 29.762 0.041 0.000 1.432 76 H HN 0.244 nan 8.280 nan 0.000 0.477 77 L N 4.571 125.849 121.223 0.093 0.000 2.282 77 L HA 0.345 4.898 4.340 0.355 0.000 0.288 77 L C -1.000 175.903 176.870 0.056 0.000 1.033 77 L CA -0.425 54.449 54.840 0.056 0.000 0.807 77 L CB 1.001 43.077 42.059 0.029 0.000 1.209 77 L HN 0.315 nan 8.230 nan 0.000 0.423 78 V N 5.407 125.348 119.914 0.044 0.000 2.735 78 V HA 0.413 4.745 4.120 0.355 0.000 0.310 78 V C -0.279 175.829 176.094 0.022 0.000 1.061 78 V CA -0.925 61.395 62.300 0.034 0.000 0.913 78 V CB 1.786 33.628 31.823 0.031 0.000 1.005 78 V HN 0.728 nan 8.190 nan 0.000 0.428 79 L N 4.081 125.315 121.223 0.018 0.000 2.426 79 L HA 0.422 4.974 4.340 0.355 0.000 0.271 79 L C 0.233 177.110 176.870 0.011 0.000 1.169 79 L CA 0.529 55.377 54.840 0.013 0.000 0.836 79 L CB 0.369 42.435 42.059 0.012 0.000 1.112 79 L HN 0.760 nan 8.230 nan 0.000 0.465 80 R N 5.271 125.777 120.500 0.010 0.000 2.388 80 R HA 0.514 5.067 4.340 0.355 0.000 0.314 80 R C -1.133 175.172 176.300 0.007 0.000 0.959 80 R CA -0.608 55.497 56.100 0.009 0.000 0.851 80 R CB 0.666 30.971 30.300 0.009 0.000 1.168 80 R HN 0.767 nan 8.270 nan 0.000 0.472 81 L N 0.000 121.227 121.223 0.007 0.000 0.000 81 L HA 0.000 4.553 4.340 0.355 0.000 0.000 81 L CA 0.000 54.843 54.840 0.006 0.000 0.000 81 L CB 0.000 42.062 42.059 0.005 0.000 0.000 81 L HN 0.000 nan 8.230 nan 0.000 0.000