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 1plf_1_B DATA FIRST_RESID 21 DATA SEQUENCE EDLQcVcLKT TSGINPRHIS SLEVIGAGLH cPSPQLIATL KTGRKIcLDQ DATA SEQUENCE QNPLYKKIIK RLLKS 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.602 176.600 0.004 0.000 1.382 21 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 21 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 22 D N 0.043 120.448 120.400 0.007 0.000 2.201 22 D HA 0.142 4.783 4.640 0.001 0.000 0.209 22 D C 0.384 176.693 176.300 0.015 0.000 0.961 22 D CA 0.895 54.901 54.000 0.011 0.000 0.861 22 D CB 0.622 41.429 40.800 0.012 0.000 0.997 22 D HN 0.079 nan 8.370 nan 0.000 0.486 23 L N 0.621 121.857 121.223 0.020 0.000 2.371 23 L HA 0.447 4.788 4.340 0.001 0.000 0.262 23 L C -0.345 176.539 176.870 0.024 0.000 1.006 23 L CA -0.879 53.979 54.840 0.030 0.000 0.818 23 L CB 2.146 44.236 42.059 0.052 0.000 1.354 23 L HN 0.032 nan 8.230 nan 0.000 0.415 24 Q N -0.182 119.634 119.800 0.026 0.000 2.552 24 Q HA 0.551 4.892 4.340 0.001 0.000 0.289 24 Q C -1.180 174.840 176.000 0.033 0.000 1.097 24 Q CA -0.821 54.992 55.803 0.017 0.000 0.812 24 Q CB 1.931 30.675 28.738 0.009 0.000 1.460 24 Q HN 0.541 nan 8.270 nan 0.000 0.452 25 c N 0.987 119.600 118.600 0.022 0.000 2.662 25 c HA 0.074 4.645 4.570 0.001 0.000 0.420 25 c C 1.907 176.016 174.090 0.031 0.000 1.314 25 c CA -0.458 55.892 56.329 0.035 0.000 1.963 25 c CB 0.588 43.104 42.510 0.010 0.000 2.686 25 c HN 0.784 nan 8.230 nan 0.000 0.609 26 V N 2.650 122.588 119.914 0.039 0.000 2.548 26 V HA -0.051 4.069 4.120 0.001 0.000 0.249 26 V C 1.029 177.133 176.094 0.016 0.000 1.055 26 V CA 1.509 63.824 62.300 0.024 0.000 1.065 26 V CB -0.113 31.724 31.823 0.023 0.000 0.681 26 V HN 1.013 nan 8.190 nan 0.000 0.462 27 c N 1.092 119.701 118.600 0.016 0.000 2.373 27 c HA 0.298 4.869 4.570 0.001 0.000 0.354 27 c C 1.615 175.709 174.090 0.007 0.000 1.249 27 c CA -0.360 55.975 56.329 0.010 0.000 1.784 27 c CB -0.238 42.276 42.510 0.006 0.000 2.408 27 c HN 0.610 nan 8.230 nan 0.000 0.542 28 L N 2.504 123.731 121.223 0.006 0.000 2.084 28 L HA 0.085 4.426 4.340 0.001 0.000 0.202 28 L C 0.799 177.672 176.870 0.004 0.000 1.074 28 L CA 1.442 56.285 54.840 0.005 0.000 0.757 28 L CB 0.035 42.097 42.059 0.005 0.000 0.918 28 L HN 0.703 nan 8.230 nan 0.000 0.444 29 K N -1.312 119.091 120.400 0.005 0.000 2.480 29 K HA 0.372 4.692 4.320 0.001 0.000 0.258 29 K C -0.790 175.815 176.600 0.008 0.000 0.990 29 K CA -0.655 55.636 56.287 0.006 0.000 0.857 29 K CB 1.712 34.217 32.500 0.007 0.000 1.384 29 K HN -0.084 nan 8.250 nan 0.000 0.446 30 T N -1.573 112.987 114.554 0.009 0.000 2.929 30 T HA 0.512 4.863 4.350 0.001 0.000 0.284 30 T C -0.189 174.521 174.700 0.016 0.000 1.014 30 T CA -0.496 61.611 62.100 0.013 0.000 1.051 30 T CB 1.399 70.275 68.868 0.013 0.000 1.028 30 T HN 0.408 nan 8.240 nan 0.000 0.485 31 T N 1.472 116.037 114.554 0.020 0.000 2.887 31 T HA 0.603 4.954 4.350 0.001 0.000 0.288 31 T C 0.538 175.252 174.700 0.024 0.000 1.021 31 T CA -0.772 61.340 62.100 0.021 0.000 1.000 31 T CB 1.865 70.746 68.868 0.022 0.000 1.034 31 T HN 0.678 nan 8.240 nan 0.000 0.467 32 S N 0.302 116.014 115.700 0.020 0.000 2.817 32 S HA 0.267 4.738 4.470 0.001 0.000 0.262 32 S C 1.511 176.117 174.600 0.011 0.000 1.051 32 S CA 0.019 58.230 58.200 0.019 0.000 1.185 32 S CB 0.189 63.400 63.200 0.020 0.000 1.152 32 S HN 0.865 nan 8.310 nan 0.000 0.653 33 G N 2.383 111.189 108.800 0.010 0.000 3.496 33 G HA2 0.378 4.339 3.960 0.001 0.000 0.273 33 G HA3 0.378 4.339 3.960 0.001 0.000 0.273 33 G C 0.186 175.082 174.900 -0.007 0.000 1.279 33 G CA -0.305 44.795 45.100 0.001 0.000 1.041 33 G HN 0.483 nan 8.290 nan 0.000 0.539 34 I N -2.964 117.601 120.570 -0.009 0.000 2.577 34 I HA 0.427 4.598 4.170 0.001 0.000 0.300 34 I C -0.185 175.878 176.117 -0.090 0.000 0.990 34 I CA -1.636 59.646 61.300 -0.030 0.000 1.283 34 I CB 1.070 39.074 38.000 0.006 0.000 1.411 34 I HN -0.163 nan 8.210 nan 0.000 0.515 35 N N 4.896 123.471 118.700 -0.207 0.000 2.411 35 N HA 0.274 5.015 4.740 0.001 0.000 0.259 35 N C -1.864 173.503 175.510 -0.239 0.000 1.103 35 N CA -2.009 50.850 53.050 -0.319 0.000 0.954 35 N CB 1.149 39.221 38.487 -0.690 0.000 1.085 35 N HN 0.411 nan 8.380 nan 0.000 0.485 36 P HA -0.158 nan 4.420 nan 0.000 0.218 36 P C 0.501 177.775 177.300 -0.045 0.000 1.150 36 P CA 1.450 64.512 63.100 -0.063 0.000 0.841 36 P CB 0.215 31.886 31.700 -0.047 0.000 0.784 37 R N -1.962 118.492 120.500 -0.076 0.000 2.313 37 R HA 0.038 4.378 4.340 0.001 0.000 0.199 37 R C 1.352 177.761 176.300 0.181 0.000 0.958 37 R CA 0.480 56.592 56.100 0.021 0.000 1.047 37 R CB -0.722 29.602 30.300 0.039 0.000 0.955 37 R HN 0.529 nan 8.270 nan 0.000 0.481 38 H N -0.138 118.936 119.070 0.007 0.000 2.551 38 H HA 0.183 4.739 4.556 0.001 0.000 0.271 38 H C 0.124 175.457 175.328 0.009 0.000 0.984 38 H CA -0.630 55.423 56.048 0.007 0.000 1.164 38 H CB 0.607 30.373 29.762 0.007 0.000 1.437 38 H HN -0.068 nan 8.280 nan 0.000 0.550 39 I N 1.694 122.342 120.570 0.131 0.000 2.365 39 I HA -0.032 4.138 4.170 0.001 0.000 0.291 39 I C 1.445 177.596 176.117 0.056 0.000 1.004 39 I CA 0.204 61.550 61.300 0.077 0.000 1.311 39 I CB 1.458 39.490 38.000 0.054 0.000 1.401 39 I HN 0.147 nan 8.210 nan 0.000 0.491 40 S N 3.156 118.882 115.700 0.043 0.000 2.502 40 S HA 0.135 4.606 4.470 0.001 0.000 0.215 40 S C 0.604 175.220 174.600 0.026 0.000 1.009 40 S CA 0.090 58.308 58.200 0.031 0.000 0.908 40 S CB 0.323 63.537 63.200 0.023 0.000 0.801 40 S HN 0.704 nan 8.310 nan 0.000 0.505 41 S N 0.102 115.818 115.700 0.027 0.000 2.550 41 S HA 0.709 5.179 4.470 0.001 0.000 0.270 41 S C -1.816 172.800 174.600 0.026 0.000 1.145 41 S CA -0.785 57.428 58.200 0.023 0.000 0.852 41 S CB 1.619 64.828 63.200 0.016 0.000 1.119 41 S HN 0.476 nan 8.310 nan 0.000 0.465 42 L N 2.371 123.610 121.223 0.026 0.000 2.381 42 L HA 0.686 5.027 4.340 0.001 0.000 0.274 42 L C -0.700 176.180 176.870 0.017 0.000 0.988 42 L CA -0.047 54.810 54.840 0.029 0.000 0.824 42 L CB 1.749 43.837 42.059 0.049 0.000 1.263 42 L HN 0.910 nan 8.230 nan 0.000 0.410 43 E N 3.713 123.918 120.200 0.007 0.000 2.158 43 E HA 0.533 4.884 4.350 0.001 0.000 0.271 43 E C -1.604 174.986 176.600 -0.016 0.000 0.911 43 E CA -0.748 55.649 56.400 -0.004 0.000 0.767 43 E CB 1.798 31.494 29.700 -0.007 0.000 1.120 43 E HN 0.499 nan 8.360 nan 0.000 0.405 44 V N 6.644 126.544 119.914 -0.022 0.000 2.328 44 V HA 0.357 4.477 4.120 0.001 0.000 0.278 44 V C -0.043 176.035 176.094 -0.027 0.000 1.021 44 V CA -0.510 61.767 62.300 -0.039 0.000 0.838 44 V CB 0.620 32.417 31.823 -0.043 0.000 0.999 44 V HN 0.560 nan 8.190 nan 0.000 0.447 45 I N 3.921 124.480 120.570 -0.018 0.000 2.378 45 I HA 0.600 4.770 4.170 0.001 0.000 0.291 45 I C 1.075 177.220 176.117 0.047 0.000 0.992 45 I CA -0.405 60.898 61.300 0.006 0.000 1.154 45 I CB 1.603 39.612 38.000 0.014 0.000 1.315 45 I HN 0.640 nan 8.210 nan 0.000 0.448 46 G N 3.770 112.606 108.800 0.059 0.000 2.634 46 G HA2 0.508 4.468 3.960 0.001 0.000 0.255 46 G HA3 0.508 4.468 3.960 0.001 0.000 0.255 46 G C 0.024 175.013 174.900 0.148 0.000 1.205 46 G CA -0.416 44.728 45.100 0.074 0.000 0.884 46 G HN 0.818 nan 8.290 nan 0.000 0.549 47 A N -0.652 122.201 122.820 0.056 0.000 2.386 47 A HA 0.768 5.089 4.320 0.001 0.000 0.248 47 A C 0.847 178.414 177.584 -0.028 0.000 1.082 47 A CA 0.653 52.667 52.037 -0.038 0.000 0.789 47 A CB 0.559 19.526 19.000 -0.054 0.000 1.025 47 A HN 1.890 nan 8.150 nan 0.000 0.490 48 G N -1.071 107.570 108.800 -0.265 0.000 2.578 48 G HA2 0.408 4.369 3.960 0.001 0.000 0.302 48 G HA3 0.408 4.369 3.960 0.001 0.000 0.302 48 G C 0.177 174.953 174.900 -0.207 0.000 1.243 48 G CA -0.316 44.726 45.100 -0.097 0.000 0.843 48 G HN 0.590 nan 8.290 nan 0.000 0.486 49 L N 1.086 122.287 121.223 -0.037 0.000 2.217 49 L HA 0.038 4.379 4.340 0.001 0.000 0.211 49 L C 2.651 179.473 176.870 -0.080 0.000 1.107 49 L CA 1.365 56.177 54.840 -0.047 0.000 0.783 49 L CB -0.480 41.586 42.059 0.013 0.000 0.919 49 L HN 0.747 nan 8.230 nan 0.000 0.442 50 H N -1.279 117.787 119.070 -0.007 0.000 2.457 50 H HA -0.041 4.515 4.556 0.001 0.000 0.294 50 H C 0.321 175.645 175.328 -0.008 0.000 1.064 50 H CA 0.800 56.844 56.048 -0.007 0.000 1.330 50 H CB -0.107 29.650 29.762 -0.008 0.000 1.395 50 H HN 0.355 nan 8.280 nan 0.000 0.541 51 c N 2.149 120.339 118.600 -0.684 0.000 3.178 51 c HA 0.182 4.753 4.570 0.001 0.000 0.428 51 c C -1.980 171.870 174.090 -0.400 0.000 0.967 51 c CA -0.913 55.177 56.329 -0.399 0.000 1.205 51 c CB 1.765 44.164 42.510 -0.185 0.000 1.584 51 c HN 0.168 nan 8.230 nan 0.000 0.591 52 P HA 0.053 nan 4.420 nan 0.000 0.237 52 P C 0.179 177.417 177.300 -0.103 0.000 1.178 52 P CA 0.803 63.819 63.100 -0.140 0.000 0.766 52 P CB 0.158 31.805 31.700 -0.089 0.000 0.876 53 S N -1.173 114.471 115.700 -0.093 0.000 2.599 53 S HA 0.696 5.167 4.470 0.001 0.000 0.294 53 S C -3.147 171.431 174.600 -0.037 0.000 1.094 53 S CA -2.265 55.902 58.200 -0.055 0.000 0.931 53 S CB 1.269 64.444 63.200 -0.040 0.000 1.093 53 S HN -0.201 nan 8.310 nan 0.000 0.488 54 P HA 0.349 nan 4.420 nan 0.000 0.271 54 P C -1.042 176.243 177.300 -0.025 0.000 1.218 54 P CA -0.267 62.824 63.100 -0.016 0.000 0.780 54 P CB 0.271 31.948 31.700 -0.038 0.000 0.901 55 Q N 0.862 120.654 119.800 -0.014 0.000 2.394 55 Q HA 0.616 4.956 4.340 0.001 0.000 0.273 55 Q C -1.033 174.936 176.000 -0.051 0.000 1.089 55 Q CA -0.760 55.029 55.803 -0.023 0.000 0.812 55 Q CB 2.111 30.855 28.738 0.011 0.000 1.353 55 Q HN 0.321 nan 8.270 nan 0.000 0.438 56 L N 3.233 124.420 121.223 -0.060 0.000 2.345 56 L HA 0.545 4.886 4.340 0.001 0.000 0.274 56 L C -1.108 175.749 176.870 -0.022 0.000 0.999 56 L CA -0.430 54.370 54.840 -0.067 0.000 0.849 56 L CB 0.914 42.900 42.059 -0.122 0.000 1.220 56 L HN 0.476 nan 8.230 nan 0.000 0.422 57 I N 3.051 123.615 120.570 -0.010 0.000 2.355 57 I HA 0.563 4.734 4.170 0.001 0.000 0.288 57 I C 0.235 176.359 176.117 0.012 0.000 0.999 57 I CA -0.184 61.118 61.300 0.004 0.000 1.163 57 I CB 1.900 39.901 38.000 0.002 0.000 1.316 57 I HN 0.556 nan 8.210 nan 0.000 0.454 58 A N 4.237 127.070 122.820 0.021 0.000 2.304 58 A HA 0.782 5.103 4.320 0.001 0.000 0.323 58 A C -0.162 177.439 177.584 0.028 0.000 1.195 58 A CA -0.458 51.597 52.037 0.029 0.000 0.826 58 A CB 0.659 19.683 19.000 0.040 0.000 1.184 58 A HN 0.614 nan 8.150 nan 0.000 0.496 59 T N 3.617 118.187 114.554 0.027 0.000 2.749 59 T HA 0.464 4.815 4.350 0.001 0.000 0.287 59 T C 0.213 174.934 174.700 0.034 0.000 0.970 59 T CA -0.095 62.020 62.100 0.025 0.000 0.980 59 T CB 0.308 69.187 68.868 0.017 0.000 0.924 59 T HN 0.468 nan 8.240 nan 0.000 0.456 60 L N 2.868 124.113 121.223 0.037 0.000 2.464 60 L HA 0.290 4.631 4.340 0.001 0.000 0.264 60 L C 1.735 178.621 176.870 0.027 0.000 1.199 60 L CA -0.414 54.455 54.840 0.049 0.000 0.818 60 L CB 0.552 42.643 42.059 0.054 0.000 1.102 60 L HN 0.634 nan 8.230 nan 0.000 0.473 61 K N -0.208 120.205 120.400 0.022 0.000 2.442 61 K HA -0.111 4.209 4.320 0.001 0.000 0.198 61 K C 1.675 178.269 176.600 -0.009 0.000 1.042 61 K CA 1.335 57.626 56.287 0.005 0.000 0.958 61 K CB -0.095 32.404 32.500 -0.001 0.000 0.766 61 K HN 0.832 nan 8.250 nan 0.000 0.474 62 T N -3.734 110.811 114.554 -0.015 0.000 3.081 62 T HA 0.138 4.489 4.350 0.001 0.000 0.255 62 T C 1.496 176.192 174.700 -0.007 0.000 1.113 62 T CA 0.646 62.734 62.100 -0.020 0.000 1.082 62 T CB 0.352 69.202 68.868 -0.029 0.000 0.939 62 T HN 0.299 nan 8.240 nan 0.000 0.506 63 G N 1.379 110.179 108.800 0.001 0.000 2.213 63 G HA2 -0.260 3.700 3.960 0.001 0.000 0.236 63 G HA3 -0.260 3.700 3.960 0.001 0.000 0.236 63 G C 0.194 175.098 174.900 0.007 0.000 0.991 63 G CA 0.027 45.129 45.100 0.003 0.000 0.629 63 G HN 0.814 nan 8.290 nan 0.000 0.517 64 R N 1.219 121.724 120.500 0.009 0.000 2.594 64 R HA 0.503 4.844 4.340 0.001 0.000 0.272 64 R C -0.016 176.295 176.300 0.017 0.000 1.074 64 R CA 0.147 56.255 56.100 0.012 0.000 1.105 64 R CB 0.256 30.565 30.300 0.015 0.000 1.008 64 R HN 0.259 nan 8.270 nan 0.000 0.472 65 K N 5.448 125.858 120.400 0.016 0.000 2.221 65 K HA 0.442 4.763 4.320 0.001 0.000 0.258 65 K C -0.435 176.175 176.600 0.018 0.000 0.944 65 K CA -0.684 55.613 56.287 0.016 0.000 0.823 65 K CB 1.669 34.176 32.500 0.012 0.000 1.113 65 K HN 0.550 nan 8.250 nan 0.000 0.431 66 I N -2.301 118.281 120.570 0.020 0.000 3.095 66 I HA 0.559 4.730 4.170 0.001 0.000 0.310 66 I C -1.006 175.121 176.117 0.018 0.000 1.196 66 I CA -1.044 60.268 61.300 0.020 0.000 0.985 66 I CB 1.998 40.014 38.000 0.026 0.000 1.250 66 I HN 0.491 nan 8.210 nan 0.000 0.446 67 c N 3.253 121.862 118.600 0.016 0.000 2.435 67 c HA 0.738 5.309 4.570 0.001 0.000 0.333 67 c C 0.166 174.266 174.090 0.016 0.000 1.202 67 c CA -0.452 55.884 56.329 0.011 0.000 1.830 67 c CB 1.221 43.735 42.510 0.007 0.000 2.326 67 c HN 0.551 nan 8.230 nan 0.000 0.507 68 L N 1.726 122.959 121.223 0.016 0.000 2.322 68 L HA 0.508 4.849 4.340 0.001 0.000 0.269 68 L C -0.376 176.506 176.870 0.019 0.000 1.012 68 L CA -0.347 54.514 54.840 0.034 0.000 0.815 68 L CB 1.166 43.266 42.059 0.067 0.000 1.295 68 L HN 0.593 nan 8.230 nan 0.000 0.438 69 D N 0.697 121.123 120.400 0.043 0.000 2.274 69 D HA 0.036 4.676 4.640 0.001 0.000 0.239 69 D C 0.584 176.923 176.300 0.066 0.000 1.104 69 D CA -0.211 53.809 54.000 0.034 0.000 0.840 69 D CB 1.621 42.442 40.800 0.036 0.000 1.100 69 D HN 0.558 nan 8.370 nan 0.000 0.477 70 Q N 3.096 122.889 119.800 -0.012 0.000 2.439 70 Q HA -0.225 4.116 4.340 0.001 0.000 0.211 70 Q C 0.942 177.031 176.000 0.149 0.000 0.978 70 Q CA 1.118 56.881 55.803 -0.066 0.000 0.897 70 Q CB 0.122 28.775 28.738 -0.141 0.000 0.956 70 Q HN 0.677 nan 8.270 nan 0.000 0.483 71 Q N 0.245 120.108 119.800 0.106 0.000 2.212 71 Q HA 0.086 4.426 4.340 0.001 0.000 0.213 71 Q C -0.834 175.223 176.000 0.096 0.000 0.874 71 Q CA -0.264 55.598 55.803 0.097 0.000 0.965 71 Q CB 0.459 29.227 28.738 0.050 0.000 1.074 71 Q HN 0.085 nan 8.270 nan 0.000 0.473 72 N N 0.863 119.649 118.700 0.143 0.000 2.346 72 N HA 0.248 4.989 4.740 0.001 0.000 0.289 72 N C -2.344 173.223 175.510 0.094 0.000 1.027 72 N CA -2.120 50.989 53.050 0.098 0.000 0.864 72 N CB 2.135 40.671 38.487 0.081 0.000 1.370 72 N HN -0.054 nan 8.380 nan 0.000 0.481 73 P HA -0.045 nan 4.420 nan 0.000 0.242 73 P C 1.475 178.633 177.300 -0.237 0.000 1.197 73 P CA 0.076 63.053 63.100 -0.206 0.000 0.765 73 P CB 0.500 32.120 31.700 -0.133 0.000 0.936 74 L N 1.002 122.173 121.223 -0.087 0.000 2.079 74 L HA -0.202 4.139 4.340 0.001 0.000 0.210 74 L C 2.627 179.458 176.870 -0.064 0.000 1.081 74 L CA 1.852 56.659 54.840 -0.054 0.000 0.752 74 L CB -1.779 40.282 42.059 0.005 0.000 0.896 74 L HN -0.009 nan 8.230 nan 0.000 0.433 75 Y N -0.799 119.499 120.300 -0.005 0.000 2.315 75 Y HA -0.168 4.383 4.550 0.000 0.000 0.288 75 Y C 2.176 178.075 175.900 -0.003 0.000 1.154 75 Y CA 1.610 59.709 58.100 -0.002 0.000 1.229 75 Y CB -0.971 37.489 38.460 0.001 0.000 0.980 75 Y HN 0.122 nan 8.280 nan 0.000 0.540 76 K N 0.727 120.704 120.400 -0.704 0.000 2.155 76 K HA -0.045 4.276 4.320 0.001 0.000 0.203 76 K C 1.952 178.446 176.600 -0.178 0.000 1.052 76 K CA 1.306 57.332 56.287 -0.435 0.000 0.948 76 K CB -0.050 32.181 32.500 -0.449 0.000 0.728 76 K HN 0.324 nan 8.250 nan 0.000 0.448 77 K N 0.496 120.807 120.400 -0.148 0.000 2.057 77 K HA -0.065 4.256 4.320 0.001 0.000 0.206 77 K C 1.964 178.539 176.600 -0.042 0.000 1.050 77 K CA 1.200 57.439 56.287 -0.080 0.000 0.935 77 K CB -0.086 32.372 32.500 -0.070 0.000 0.715 77 K HN 0.072 nan 8.250 nan 0.000 0.439 78 I N 0.989 121.546 120.570 -0.021 0.000 2.142 78 I HA -0.290 3.881 4.170 0.001 0.000 0.240 78 I C 2.202 178.330 176.117 0.020 0.000 1.078 78 I CA 1.344 62.651 61.300 0.011 0.000 1.343 78 I CB -0.229 37.796 38.000 0.043 0.000 1.046 78 I HN 0.103 nan 8.210 nan 0.000 0.405 79 I N 0.550 121.139 120.570 0.031 0.000 2.361 79 I HA -0.306 3.865 4.170 0.001 0.000 0.251 79 I C 2.523 178.648 176.117 0.014 0.000 1.133 79 I CA 1.350 62.672 61.300 0.037 0.000 1.413 79 I CB -0.272 37.766 38.000 0.065 0.000 1.073 79 I HN 0.162 nan 8.210 nan 0.000 0.424 80 K N 0.971 121.368 120.400 -0.005 0.000 2.062 80 K HA -0.185 4.136 4.320 0.001 0.000 0.205 80 K C 2.267 178.864 176.600 -0.005 0.000 1.051 80 K CA 1.133 57.413 56.287 -0.011 0.000 0.941 80 K CB -0.037 32.447 32.500 -0.026 0.000 0.719 80 K HN -0.045 nan 8.250 nan 0.000 0.440 81 R N 0.515 121.012 120.500 -0.005 0.000 2.081 81 R HA -0.000 4.340 4.340 0.001 0.000 0.235 81 R C 1.919 178.224 176.300 0.007 0.000 1.131 81 R CA 1.407 57.506 56.100 -0.001 0.000 0.960 81 R CB -0.402 29.896 30.300 -0.004 0.000 0.856 81 R HN 0.236 nan 8.270 nan 0.000 0.436 82 L N -0.015 121.216 121.223 0.013 0.000 2.201 82 L HA -0.068 4.273 4.340 0.001 0.000 0.212 82 L C 1.806 178.684 176.870 0.014 0.000 1.105 82 L CA 0.815 55.665 54.840 0.017 0.000 0.775 82 L CB -0.209 41.864 42.059 0.023 0.000 0.913 82 L HN 0.248 nan 8.230 nan 0.000 0.440 83 L N -0.868 120.362 121.223 0.012 0.000 2.599 83 L HA -0.063 4.278 4.340 0.001 0.000 0.230 83 L C 2.105 178.979 176.870 0.007 0.000 1.141 83 L CA 0.281 55.127 54.840 0.010 0.000 0.877 83 L CB -0.222 41.843 42.059 0.010 0.000 1.009 83 L HN 0.204 nan 8.230 nan 0.000 0.447 84 K N -0.054 120.350 120.400 0.007 0.000 1.995 84 K HA 0.049 4.370 4.320 0.001 0.000 0.217 84 K C 0.899 177.503 176.600 0.006 0.000 1.030 84 K CA 1.035 57.325 56.287 0.005 0.000 0.971 84 K CB -0.012 32.490 32.500 0.004 0.000 0.775 84 K HN 0.189 nan 8.250 nan 0.000 0.446 85 S N 0.000 115.705 115.700 0.008 0.000 0.000 85 S HA 0.000 4.471 4.470 0.001 0.000 0.000 85 S CA 0.000 58.205 58.200 0.008 0.000 0.000 85 S CB 0.000 63.204 63.200 0.006 0.000 0.000 85 S HN 0.000 nan 8.310 nan 0.000 0.000