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 2fcs_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEQIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.805 176.870 -0.108 0.000 0.000 1 L CA 0.000 54.795 54.840 -0.075 0.000 0.000 1 L CB 0.000 42.018 42.059 -0.068 0.000 0.000 2 Q N 4.249 123.959 119.800 -0.150 0.000 2.356 2 Q HA 0.870 5.211 4.340 0.001 0.000 0.270 2 Q C -1.428 174.373 176.000 -0.331 0.000 1.058 2 Q CA -0.781 54.885 55.803 -0.227 0.000 0.802 2 Q CB 2.201 30.790 28.738 -0.248 0.000 1.303 2 Q HN 0.717 nan 8.270 nan 0.000 0.444 3 I N -1.146 119.207 120.570 -0.362 0.000 3.002 3 I HA 0.628 4.799 4.170 0.001 0.000 0.310 3 I C -1.321 174.515 176.117 -0.468 0.000 1.087 3 I CA -1.257 59.803 61.300 -0.401 0.000 1.017 3 I CB 1.840 39.712 38.000 -0.214 0.000 1.226 3 I HN 0.463 nan 8.210 nan 0.000 0.443 4 F N 2.215 122.134 119.950 -0.053 0.000 2.425 4 F HA 0.691 5.218 4.527 0.001 0.000 0.331 4 F C -0.128 175.623 175.800 -0.081 0.000 1.085 4 F CA -0.980 56.987 58.000 -0.056 0.000 1.028 4 F CB 2.061 41.031 39.000 -0.049 0.000 1.177 4 F HN 0.093 nan 8.300 nan 0.000 0.487 5 V N 3.150 123.130 119.914 0.110 0.000 2.531 5 V HA 0.326 4.446 4.120 0.001 0.000 0.301 5 V C -0.420 175.685 176.094 0.019 0.000 1.034 5 V CA -1.202 61.110 62.300 0.020 0.000 0.865 5 V CB 1.657 33.483 31.823 0.004 0.000 0.995 5 V HN 0.508 nan 8.190 nan 0.000 0.424 6 K N 3.541 123.922 120.400 -0.031 0.000 2.312 6 K HA 0.374 4.695 4.320 0.001 0.000 0.287 6 K C 0.518 177.136 176.600 0.030 0.000 1.062 6 K CA -0.059 56.230 56.287 0.002 0.000 0.934 6 K CB 1.395 33.904 32.500 0.016 0.000 1.027 6 K HN 0.953 nan 8.250 nan 0.000 0.478 7 T N -0.874 113.698 114.554 0.029 0.000 2.862 7 T HA 0.285 4.636 4.350 0.001 0.000 0.276 7 T C 1.766 176.484 174.700 0.030 0.000 0.974 7 T CA -0.798 61.319 62.100 0.027 0.000 0.966 7 T CB 0.551 69.432 68.868 0.021 0.000 1.072 7 T HN 0.445 nan 8.240 nan 0.000 0.538 8 L N 0.158 121.396 121.223 0.025 0.000 2.261 8 L HA -0.042 4.298 4.340 0.001 0.000 0.216 8 L C 2.833 179.715 176.870 0.020 0.000 1.114 8 L CA 1.538 56.392 54.840 0.023 0.000 0.777 8 L CB -0.760 41.310 42.059 0.018 0.000 0.910 8 L HN 0.902 nan 8.230 nan 0.000 0.440 9 T N -1.365 113.200 114.554 0.018 0.000 3.107 9 T HA 0.233 4.584 4.350 0.001 0.000 0.249 9 T C 1.323 176.031 174.700 0.014 0.000 1.096 9 T CA 0.693 62.801 62.100 0.014 0.000 1.012 9 T CB 0.018 68.892 68.868 0.010 0.000 0.977 9 T HN 0.602 nan 8.240 nan 0.000 0.527 10 G N 1.351 110.163 108.800 0.020 0.000 2.175 10 G HA2 -0.208 3.752 3.960 0.001 0.000 0.244 10 G HA3 -0.208 3.752 3.960 0.001 0.000 0.244 10 G C 0.092 174.999 174.900 0.013 0.000 0.982 10 G CA 0.188 45.300 45.100 0.020 0.000 0.641 10 G HN 0.585 nan 8.290 nan 0.000 0.527 11 K N 0.587 120.995 120.400 0.012 0.000 2.107 11 K HA 0.547 4.868 4.320 0.001 0.000 0.251 11 K C -0.061 176.545 176.600 0.010 0.000 1.012 11 K CA 0.204 56.495 56.287 0.007 0.000 0.920 11 K CB 0.641 33.147 32.500 0.010 0.000 1.033 11 K HN 0.112 nan 8.250 nan 0.000 0.478 12 T N 2.082 116.641 114.554 0.007 0.000 2.797 12 T HA 0.453 4.803 4.350 0.001 0.000 0.279 12 T C -0.003 174.733 174.700 0.060 0.000 0.991 12 T CA -0.770 61.344 62.100 0.024 0.000 0.979 12 T CB 0.331 69.186 68.868 -0.023 0.000 0.943 12 T HN 0.480 nan 8.240 nan 0.000 0.444 13 I N 0.197 120.815 120.570 0.081 0.000 2.562 13 I HA 0.768 4.939 4.170 0.001 0.000 0.301 13 I C 0.276 176.466 176.117 0.121 0.000 1.003 13 I CA -0.966 60.382 61.300 0.080 0.000 1.127 13 I CB 1.978 40.003 38.000 0.041 0.000 1.304 13 I HN 0.570 nan 8.210 nan 0.000 0.446 14 T N 3.199 117.806 114.554 0.089 0.000 2.875 14 T HA 0.686 5.037 4.350 0.001 0.000 0.284 14 T C -0.540 174.134 174.700 -0.043 0.000 0.995 14 T CA -0.637 61.467 62.100 0.006 0.000 1.060 14 T CB 1.489 70.344 68.868 -0.022 0.000 0.967 14 T HN 0.424 nan 8.240 nan 0.000 0.476 15 L N 2.114 123.280 121.223 -0.094 0.000 2.329 15 L HA 0.574 4.915 4.340 0.001 0.000 0.279 15 L C -0.038 176.771 176.870 -0.103 0.000 1.014 15 L CA -0.784 54.008 54.840 -0.079 0.000 0.814 15 L CB 1.588 43.603 42.059 -0.073 0.000 1.257 15 L HN 0.847 nan 8.230 nan 0.000 0.424 16 E N 2.571 122.726 120.200 -0.076 0.000 2.194 16 E HA 0.534 4.884 4.350 0.001 0.000 0.284 16 E C -0.912 175.649 176.600 -0.066 0.000 1.035 16 E CA -0.266 56.091 56.400 -0.073 0.000 0.836 16 E CB 0.771 30.439 29.700 -0.053 0.000 1.070 16 E HN 0.374 nan 8.360 nan 0.000 0.401 17 V N 0.603 120.473 119.914 -0.073 0.000 3.167 17 V HA 0.676 4.796 4.120 0.001 0.000 0.310 17 V C -0.539 175.522 176.094 -0.055 0.000 1.207 17 V CA -0.954 61.308 62.300 -0.063 0.000 1.059 17 V CB 1.931 33.708 31.823 -0.076 0.000 1.079 17 V HN 0.660 nan 8.190 nan 0.000 0.446 18 E N 1.196 121.369 120.200 -0.045 0.000 2.244 18 E HA 0.455 4.806 4.350 0.001 0.000 0.266 18 E C -2.159 174.418 176.600 -0.038 0.000 0.914 18 E CA -1.953 54.424 56.400 -0.038 0.000 0.794 18 E CB 2.422 32.105 29.700 -0.029 0.000 1.210 18 E HN 0.579 nan 8.360 nan 0.000 0.414 19 P HA -0.123 nan 4.420 nan 0.000 0.218 19 P C 0.664 177.950 177.300 -0.023 0.000 1.148 19 P CA 1.172 64.253 63.100 -0.032 0.000 0.822 19 P CB 0.274 31.959 31.700 -0.026 0.000 0.784 20 S N -0.966 114.723 115.700 -0.019 0.000 2.577 20 S HA 0.069 4.539 4.470 0.001 0.000 0.219 20 S C 0.511 175.104 174.600 -0.010 0.000 0.962 20 S CA -0.237 57.955 58.200 -0.013 0.000 0.921 20 S CB -0.572 62.620 63.200 -0.012 0.000 0.789 20 S HN 0.137 nan 8.310 nan 0.000 0.497 21 D N 3.791 124.182 120.400 -0.015 0.000 2.455 21 D HA 0.085 4.726 4.640 0.001 0.000 0.241 21 D C 0.777 177.076 176.300 -0.001 0.000 1.138 21 D CA 0.562 54.554 54.000 -0.013 0.000 0.877 21 D CB 0.942 41.727 40.800 -0.024 0.000 1.187 21 D HN 0.314 nan 8.370 nan 0.000 0.451 22 T N -0.312 114.245 114.554 0.005 0.000 2.849 22 T HA 0.160 4.510 4.350 0.001 0.000 0.284 22 T C 1.843 176.555 174.700 0.019 0.000 1.004 22 T CA -0.903 61.209 62.100 0.021 0.000 1.021 22 T CB 0.813 69.692 68.868 0.018 0.000 1.013 22 T HN 0.129 nan 8.240 nan 0.000 0.527 23 I N 0.957 121.551 120.570 0.039 0.000 2.286 23 I HA -0.094 4.076 4.170 0.001 0.000 0.248 23 I C 2.385 178.506 176.117 0.007 0.000 1.115 23 I CA 1.311 62.622 61.300 0.019 0.000 1.392 23 I CB -1.658 36.366 38.000 0.040 0.000 1.065 23 I HN 0.741 nan 8.210 nan 0.000 0.418 24 E N 0.993 121.201 120.200 0.014 0.000 2.085 24 E HA -0.205 4.146 4.350 0.001 0.000 0.194 24 E C 1.929 178.529 176.600 0.000 0.000 0.994 24 E CA 1.188 57.593 56.400 0.008 0.000 0.801 24 E CB -0.301 29.405 29.700 0.010 0.000 0.743 24 E HN 0.425 nan 8.360 nan 0.000 0.453 25 N N 0.002 118.701 118.700 -0.002 0.000 2.120 25 N HA -0.115 4.626 4.740 0.001 0.000 0.188 25 N C 1.736 177.237 175.510 -0.015 0.000 1.024 25 N CA 0.931 53.976 53.050 -0.008 0.000 0.852 25 N CB -0.347 38.134 38.487 -0.010 0.000 1.003 25 N HN 0.030 nan 8.380 nan 0.000 0.424 26 V N 1.354 121.256 119.914 -0.020 0.000 2.358 26 V HA -0.184 3.936 4.120 0.001 0.000 0.246 26 V C 2.077 178.158 176.094 -0.022 0.000 1.047 26 V CA 1.437 63.719 62.300 -0.029 0.000 1.035 26 V CB -0.356 31.441 31.823 -0.044 0.000 0.658 26 V HN 0.315 nan 8.190 nan 0.000 0.452 27 K N 0.346 120.737 120.400 -0.015 0.000 2.097 27 K HA -0.125 4.196 4.320 0.001 0.000 0.206 27 K C 2.286 178.881 176.600 -0.007 0.000 1.049 27 K CA 1.448 57.729 56.287 -0.009 0.000 0.933 27 K CB -0.391 32.107 32.500 -0.004 0.000 0.717 27 K HN 0.482 nan 8.250 nan 0.000 0.442 28 A N 1.818 124.634 122.820 -0.007 0.000 1.930 28 A HA -0.179 4.141 4.320 0.001 0.000 0.217 28 A C 1.847 179.426 177.584 -0.009 0.000 1.175 28 A CA 1.414 53.447 52.037 -0.007 0.000 0.627 28 A CB -0.223 18.773 19.000 -0.006 0.000 0.815 28 A HN 0.190 nan 8.150 nan 0.000 0.443 29 K N -0.392 120.000 120.400 -0.013 0.000 2.057 29 K HA -0.015 4.305 4.320 0.001 0.000 0.206 29 K C 1.724 178.317 176.600 -0.012 0.000 1.050 29 K CA 1.462 57.740 56.287 -0.015 0.000 0.935 29 K CB -0.329 32.157 32.500 -0.023 0.000 0.715 29 K HN 0.524 nan 8.250 nan 0.000 0.439 30 I N 1.109 121.673 120.570 -0.011 0.000 2.315 30 I HA -0.277 3.893 4.170 0.001 0.000 0.248 30 I C 2.679 178.794 176.117 -0.003 0.000 1.117 30 I CA 0.992 62.288 61.300 -0.006 0.000 1.404 30 I CB -0.199 37.798 38.000 -0.005 0.000 1.071 30 I HN 0.175 nan 8.210 nan 0.000 0.419 31 Q N 1.441 121.239 119.800 -0.003 0.000 2.096 31 Q HA -0.258 4.082 4.340 0.001 0.000 0.204 31 Q C 1.595 177.594 176.000 -0.001 0.000 0.982 31 Q CA 2.042 57.844 55.803 -0.001 0.000 0.850 31 Q CB -0.313 28.425 28.738 -0.001 0.000 0.901 31 Q HN 0.386 nan 8.270 nan 0.000 0.422 32 D N -0.295 120.103 120.400 -0.003 0.000 2.144 32 D HA -0.100 4.540 4.640 0.001 0.000 0.199 32 D C 1.538 177.837 176.300 -0.002 0.000 0.984 32 D CA 1.199 55.198 54.000 -0.003 0.000 0.834 32 D CB 0.061 40.857 40.800 -0.005 0.000 0.955 32 D HN 0.393 nan 8.370 nan 0.000 0.465 33 K N -0.017 120.382 120.400 -0.002 0.000 2.128 33 K HA 0.031 4.352 4.320 0.001 0.000 0.202 33 K C 1.391 177.993 176.600 0.003 0.000 1.050 33 K CA 0.656 56.943 56.287 0.001 0.000 0.966 33 K CB 0.364 32.865 32.500 0.001 0.000 0.759 33 K HN -0.002 nan 8.250 nan 0.000 0.454 34 E N 0.328 120.530 120.200 0.003 0.000 2.489 34 E HA 0.019 4.369 4.350 0.001 0.000 0.204 34 E C -0.184 176.419 176.600 0.004 0.000 1.006 34 E CA 0.161 56.564 56.400 0.005 0.000 0.936 34 E CB 0.808 30.513 29.700 0.007 0.000 1.002 34 E HN 0.113 nan 8.360 nan 0.000 0.488 35 Q N -0.430 119.371 119.800 0.003 0.000 2.494 35 Q HA -0.200 4.141 4.340 0.001 0.000 0.266 35 Q C -0.175 175.827 176.000 0.003 0.000 1.053 35 Q CA 0.743 56.548 55.803 0.003 0.000 1.029 35 Q CB -2.683 26.057 28.738 0.003 0.000 1.423 35 Q HN 0.380 nan 8.270 nan 0.000 0.516 36 I N 1.813 122.385 120.570 0.004 0.000 2.315 36 I HA 0.246 4.416 4.170 0.001 0.000 0.291 36 I C -1.921 174.199 176.117 0.004 0.000 1.006 36 I CA -2.165 59.138 61.300 0.005 0.000 1.265 36 I CB 1.277 39.280 38.000 0.006 0.000 1.387 36 I HN -0.220 nan 8.210 nan 0.000 0.475 37 P HA 0.078 nan 4.420 nan 0.000 0.266 37 P C -2.133 175.170 177.300 0.004 0.000 1.195 37 P CA -1.121 61.982 63.100 0.003 0.000 0.768 37 P CB 0.088 31.790 31.700 0.004 0.000 0.838 38 P HA -0.207 nan 4.420 nan 0.000 0.218 38 P C 0.875 178.178 177.300 0.005 0.000 1.148 38 P CA 1.558 64.660 63.100 0.003 0.000 0.822 38 P CB -0.242 31.460 31.700 0.003 0.000 0.784 39 D N -0.834 119.570 120.400 0.006 0.000 2.310 39 D HA -0.173 4.468 4.640 0.001 0.000 0.212 39 D C 1.497 177.801 176.300 0.007 0.000 0.965 39 D CA 1.080 55.084 54.000 0.007 0.000 0.879 39 D CB -1.095 39.708 40.800 0.006 0.000 0.921 39 D HN 0.250 nan 8.370 nan 0.000 0.510 40 Q N -0.631 119.173 119.800 0.007 0.000 2.319 40 Q HA 0.138 4.478 4.340 0.001 0.000 0.202 40 Q C 0.072 176.078 176.000 0.009 0.000 0.896 40 Q CA 0.017 55.824 55.803 0.007 0.000 0.942 40 Q CB 0.425 29.167 28.738 0.007 0.000 1.083 40 Q HN 0.425 nan 8.270 nan 0.000 0.510 41 Q N 0.973 120.778 119.800 0.008 0.000 2.241 41 Q HA 0.384 4.725 4.340 0.001 0.000 0.254 41 Q C -0.653 175.353 176.000 0.010 0.000 0.917 41 Q CA -0.298 55.510 55.803 0.009 0.000 0.919 41 Q CB 1.750 30.492 28.738 0.006 0.000 1.237 41 Q HN 0.003 nan 8.270 nan 0.000 0.434 42 R N 3.369 123.877 120.500 0.013 0.000 2.480 42 R HA 0.483 4.823 4.340 0.001 0.000 0.306 42 R C -1.528 174.783 176.300 0.019 0.000 0.958 42 R CA -0.443 55.666 56.100 0.014 0.000 0.861 42 R CB 0.811 31.121 30.300 0.016 0.000 1.171 42 R HN 0.595 nan 8.270 nan 0.000 0.445 43 L N 5.835 127.064 121.223 0.009 0.000 2.322 43 L HA 0.525 4.865 4.340 0.001 0.000 0.281 43 L C -0.486 176.397 176.870 0.021 0.000 1.014 43 L CA -1.039 53.808 54.840 0.012 0.000 0.815 43 L CB 1.838 43.883 42.059 -0.024 0.000 1.247 43 L HN 0.502 nan 8.230 nan 0.000 0.421 44 I N 3.271 123.894 120.570 0.088 0.000 2.433 44 I HA 0.365 4.535 4.170 0.001 0.000 0.292 44 I C -0.812 175.452 176.117 0.244 0.000 1.001 44 I CA -0.421 60.953 61.300 0.122 0.000 1.119 44 I CB 1.785 39.855 38.000 0.116 0.000 1.289 44 I HN 0.369 nan 8.210 nan 0.000 0.438 45 F N 5.741 125.693 119.950 0.003 0.000 2.499 45 F HA 0.659 5.186 4.527 0.000 0.000 0.333 45 F C 0.633 176.463 175.800 0.050 0.000 1.138 45 F CA -0.933 57.083 58.000 0.027 0.000 0.945 45 F CB 1.380 40.336 39.000 -0.073 0.000 1.181 45 F HN 0.730 nan 8.300 nan 0.000 0.435 46 A N 4.149 126.764 122.820 -0.343 0.000 2.610 46 A HA 0.161 4.482 4.320 0.001 0.000 0.299 46 A C 1.683 179.167 177.584 -0.167 0.000 1.487 46 A CA 1.429 53.251 52.037 -0.359 0.000 0.743 46 A CB -2.083 16.529 19.000 -0.647 0.000 1.070 46 A HN 2.680 nan 8.150 nan 0.000 0.439 47 G N -1.648 107.097 108.800 -0.092 0.000 2.245 47 G HA2 -0.313 3.647 3.960 0.001 0.000 0.264 47 G HA3 -0.313 3.647 3.960 0.001 0.000 0.264 47 G C 0.186 175.070 174.900 -0.026 0.000 0.985 47 G CA 1.211 46.272 45.100 -0.066 0.000 0.625 47 G HN 1.224 nan 8.290 nan 0.000 0.536 48 K N 0.579 120.977 120.400 -0.003 0.000 2.159 48 K HA 0.456 4.777 4.320 0.001 0.000 0.266 48 K C 0.136 176.751 176.600 0.025 0.000 0.975 48 K CA -0.586 55.721 56.287 0.032 0.000 0.865 48 K CB 1.677 34.225 32.500 0.080 0.000 1.087 48 K HN 0.308 nan 8.250 nan 0.000 0.446 49 Q N 3.973 123.787 119.800 0.025 0.000 2.288 49 Q HA 0.194 4.535 4.340 0.001 0.000 0.258 49 Q C -0.890 175.096 176.000 -0.023 0.000 0.957 49 Q CA -0.415 55.392 55.803 0.005 0.000 0.919 49 Q CB 0.589 29.339 28.738 0.019 0.000 1.185 49 Q HN 0.488 nan 8.270 nan 0.000 0.408 50 L N 3.644 124.794 121.223 -0.121 0.000 2.371 50 L HA 0.318 4.658 4.340 0.001 0.000 0.272 50 L C 0.029 176.892 176.870 -0.012 0.000 1.124 50 L CA -0.122 54.560 54.840 -0.263 0.000 0.816 50 L CB 0.886 42.696 42.059 -0.416 0.000 1.129 50 L HN 0.674 nan 8.230 nan 0.000 0.448 51 E N 1.292 121.580 120.200 0.146 0.000 2.195 51 E HA 0.217 4.567 4.350 0.001 0.000 0.271 51 E C -1.279 175.392 176.600 0.119 0.000 0.923 51 E CA -1.027 55.450 56.400 0.128 0.000 0.790 51 E CB 1.652 31.440 29.700 0.147 0.000 1.155 51 E HN 0.433 nan 8.360 nan 0.000 0.402 52 D N 1.024 121.465 120.400 0.069 0.000 2.533 52 D HA 0.134 4.774 4.640 0.001 0.000 0.236 52 D C 1.114 177.449 176.300 0.058 0.000 1.137 52 D CA 1.574 55.606 54.000 0.054 0.000 0.867 52 D CB 0.927 41.747 40.800 0.034 0.000 1.170 52 D HN 0.783 nan 8.370 nan 0.000 0.474 53 G N 2.148 110.979 108.800 0.052 0.000 2.436 53 G HA2 -0.205 3.756 3.960 0.001 0.000 0.204 53 G HA3 -0.205 3.756 3.960 0.001 0.000 0.204 53 G C 0.500 175.424 174.900 0.040 0.000 1.026 53 G CA -0.517 44.606 45.100 0.038 0.000 0.658 53 G HN 0.436 nan 8.290 nan 0.000 0.499 54 R N 1.424 121.969 120.500 0.074 0.000 2.549 54 R HA 0.657 4.998 4.340 0.001 0.000 0.267 54 R C 0.642 176.997 176.300 0.091 0.000 1.045 54 R CA 0.489 56.624 56.100 0.058 0.000 1.115 54 R CB 0.749 31.088 30.300 0.065 0.000 1.121 54 R HN 0.563 nan 8.270 nan 0.000 0.543 55 T N -2.657 111.929 114.554 0.053 0.000 2.948 55 T HA 0.347 4.698 4.350 0.001 0.000 0.285 55 T C 1.771 176.540 174.700 0.115 0.000 1.019 55 T CA -0.894 61.242 62.100 0.060 0.000 1.013 55 T CB 0.817 69.693 68.868 0.012 0.000 1.117 55 T HN 0.397 nan 8.240 nan 0.000 0.533 56 L N 1.011 122.272 121.223 0.063 0.000 2.012 56 L HA -0.127 4.213 4.340 0.001 0.000 0.210 56 L C 3.201 180.091 176.870 0.033 0.000 1.073 56 L CA 1.925 56.785 54.840 0.034 0.000 0.748 56 L CB -0.936 41.096 42.059 -0.045 0.000 0.891 56 L HN 0.947 nan 8.230 nan 0.000 0.431 57 S N -0.948 114.756 115.700 0.006 0.000 2.400 57 S HA -0.211 4.259 4.470 0.001 0.000 0.232 57 S C 1.522 176.117 174.600 -0.008 0.000 1.025 57 S CA 1.378 59.577 58.200 -0.002 0.000 0.993 57 S CB -0.537 62.657 63.200 -0.011 0.000 0.808 57 S HN 0.379 nan 8.310 nan 0.000 0.478 58 D N 0.750 121.128 120.400 -0.036 0.000 2.221 58 D HA -0.072 4.568 4.640 0.001 0.000 0.204 58 D C 0.937 177.116 176.300 -0.202 0.000 0.982 58 D CA 1.144 55.057 54.000 -0.144 0.000 0.857 58 D CB -0.321 40.328 40.800 -0.252 0.000 0.934 58 D HN 0.645 nan 8.370 nan 0.000 0.475 59 Y N -0.038 120.266 120.300 0.008 0.000 2.485 59 Y HA 0.144 4.695 4.550 0.001 0.000 0.260 59 Y C 0.648 176.601 175.900 0.089 0.000 1.173 59 Y CA -0.292 57.843 58.100 0.058 0.000 1.252 59 Y CB -0.064 38.416 38.460 0.033 0.000 1.123 59 Y HN -0.089 nan 8.280 nan 0.000 0.524 60 N N 1.271 120.055 118.700 0.140 0.000 2.727 60 N HA -0.236 4.504 4.740 0.001 0.000 0.249 60 N C -0.783 174.775 175.510 0.080 0.000 1.048 60 N CA -0.086 53.033 53.050 0.114 0.000 0.714 60 N CB -0.921 37.657 38.487 0.152 0.000 0.959 60 N HN 0.307 nan 8.380 nan 0.000 0.544 61 I N 1.647 122.168 120.570 -0.082 0.000 2.352 61 I HA 0.123 4.294 4.170 0.001 0.000 0.290 61 I C 0.766 176.799 176.117 -0.140 0.000 1.036 61 I CA 0.199 61.312 61.300 -0.312 0.000 1.336 61 I CB 1.227 38.918 38.000 -0.514 0.000 1.407 61 I HN 0.199 nan 8.210 nan 0.000 0.497 62 Q N 5.052 124.801 119.800 -0.084 0.000 2.892 62 Q HA 0.364 4.705 4.340 0.001 0.000 0.307 62 Q C -0.716 175.253 176.000 -0.052 0.000 1.039 62 Q CA -1.241 54.536 55.803 -0.042 0.000 0.792 62 Q CB 1.931 30.673 28.738 0.006 0.000 1.504 62 Q HN 0.507 nan 8.270 nan 0.000 0.487 63 K N 0.663 121.037 120.400 -0.044 0.000 2.550 63 K HA -0.122 4.199 4.320 0.001 0.000 0.280 63 K C -0.566 176.009 176.600 -0.040 0.000 0.987 63 K CA 0.882 57.130 56.287 -0.064 0.000 1.048 63 K CB 0.231 32.706 32.500 -0.042 0.000 0.879 63 K HN 0.681 nan 8.250 nan 0.000 0.491 64 E N -0.349 119.786 120.200 -0.109 0.000 3.801 64 E HA -0.187 4.164 4.350 0.001 0.000 0.319 64 E C -0.773 175.920 176.600 0.155 0.000 0.784 64 E CA 0.880 57.282 56.400 0.004 0.000 1.183 64 E CB -1.364 28.426 29.700 0.150 0.000 1.601 64 E HN 0.742 nan 8.360 nan 0.000 0.441 65 S N 0.585 116.324 115.700 0.065 0.000 2.579 65 S HA 0.254 4.724 4.470 0.001 0.000 0.275 65 S C 0.259 174.967 174.600 0.181 0.000 1.345 65 S CA 0.158 58.446 58.200 0.147 0.000 1.031 65 S CB 1.165 64.352 63.200 -0.022 0.000 0.892 65 S HN 0.165 nan 8.310 nan 0.000 0.529 66 T N 3.249 117.954 114.554 0.250 0.000 2.809 66 T HA 0.482 4.832 4.350 0.001 0.000 0.284 66 T C -0.368 174.361 174.700 0.048 0.000 0.992 66 T CA -0.491 61.692 62.100 0.138 0.000 0.957 66 T CB 0.383 69.288 68.868 0.062 0.000 0.942 66 T HN 0.327 nan 8.240 nan 0.000 0.439 67 L N 3.292 124.477 121.223 -0.065 0.000 2.344 67 L HA 0.551 4.892 4.340 0.001 0.000 0.272 67 L C 0.136 176.845 176.870 -0.267 0.000 1.035 67 L CA -1.134 53.667 54.840 -0.065 0.000 0.807 67 L CB 1.044 43.078 42.059 -0.042 0.000 1.237 67 L HN 0.559 nan 8.230 nan 0.000 0.442 68 H N 2.736 121.847 119.070 0.069 0.000 2.539 68 H HA 0.293 4.849 4.556 0.001 0.000 0.332 68 H C -0.897 174.447 175.328 0.025 0.000 1.031 68 H CA -0.768 55.306 56.048 0.043 0.000 1.206 68 H CB 2.541 32.323 29.762 0.033 0.000 1.446 68 H HN 0.237 nan 8.280 nan 0.000 0.496 69 L N 5.457 126.743 121.223 0.104 0.000 2.265 69 L HA 0.278 4.619 4.340 0.001 0.000 0.288 69 L C -0.303 176.606 176.870 0.066 0.000 1.058 69 L CA -0.472 54.407 54.840 0.064 0.000 0.809 69 L CB 0.525 42.605 42.059 0.036 0.000 1.179 69 L HN 0.418 nan 8.230 nan 0.000 0.429 70 V N 3.704 123.649 119.914 0.051 0.000 2.914 70 V HA 0.593 4.713 4.120 0.001 0.000 0.314 70 V C -0.586 175.522 176.094 0.023 0.000 1.084 70 V CA -1.009 61.312 62.300 0.035 0.000 0.963 70 V CB 1.993 33.833 31.823 0.029 0.000 1.025 70 V 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