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 1yj1_1_C DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEXIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 0.000 176.793 176.870 -0.128 0.000 0.000 1 L CA 0.000 54.783 54.840 -0.094 0.000 0.000 1 L CB 0.000 42.001 42.059 -0.097 0.000 0.000 2 Q N 4.212 123.908 119.800 -0.175 0.000 2.322 2 Q HA 0.784 5.124 4.340 -0.001 0.000 0.265 2 Q C -1.056 174.695 176.000 -0.416 0.000 0.985 2 Q CA -0.621 55.023 55.803 -0.266 0.000 0.849 2 Q CB 2.491 31.071 28.738 -0.263 0.000 1.274 2 Q HN 0.581 nan 8.270 nan 0.000 0.449 3 I N -1.731 118.576 120.570 -0.438 0.000 2.892 3 I HA 0.633 4.803 4.170 -0.001 0.000 0.306 3 I C -1.180 174.626 176.117 -0.518 0.000 1.078 3 I CA -1.165 59.849 61.300 -0.478 0.000 1.032 3 I CB 1.733 39.580 38.000 -0.255 0.000 1.229 3 I HN 0.369 nan 8.210 nan 0.000 0.435 4 F N 2.822 122.746 119.950 -0.043 0.000 2.480 4 F HA 0.682 5.209 4.527 -0.000 0.000 0.329 4 F C -0.240 175.528 175.800 -0.053 0.000 1.091 4 F CA -1.118 56.859 58.000 -0.038 0.000 0.972 4 F CB 2.231 41.212 39.000 -0.032 0.000 1.150 4 F HN 0.114 nan 8.300 nan 0.000 0.467 5 V N 3.678 123.685 119.914 0.154 0.000 2.407 5 V HA 0.328 4.447 4.120 -0.001 0.000 0.291 5 V C -0.368 175.767 176.094 0.067 0.000 1.018 5 V CA -1.086 61.253 62.300 0.065 0.000 0.842 5 V CB 1.484 33.332 31.823 0.041 0.000 0.996 5 V HN 0.539 nan 8.190 nan 0.000 0.426 6 K N 3.139 123.564 120.400 0.042 0.000 2.205 6 K HA 0.500 4.820 4.320 -0.001 0.000 0.279 6 K C 0.427 177.090 176.600 0.105 0.000 1.027 6 K CA -0.180 56.153 56.287 0.076 0.000 0.932 6 K CB 1.850 34.420 32.500 0.117 0.000 1.032 6 K HN 0.899 nan 8.250 nan 0.000 0.466 7 T N -1.230 113.371 114.554 0.078 0.000 2.912 7 T HA 0.331 4.681 4.350 -0.001 0.000 0.280 7 T C 1.535 176.272 174.700 0.062 0.000 0.989 7 T CA -0.798 61.342 62.100 0.067 0.000 0.995 7 T CB 0.554 69.448 68.868 0.044 0.000 1.077 7 T HN 0.392 nan 8.240 nan 0.000 0.531 8 L N 0.856 122.105 121.223 0.043 0.000 2.456 8 L HA 0.069 4.408 4.340 -0.001 0.000 0.224 8 L C 2.818 179.699 176.870 0.018 0.000 1.148 8 L CA 1.182 56.037 54.840 0.025 0.000 0.825 8 L CB -0.987 41.079 42.059 0.013 0.000 0.937 8 L HN 0.994 nan 8.230 nan 0.000 0.450 9 T N -3.936 110.630 114.554 0.020 0.000 3.100 9 T HA 0.276 4.625 4.350 -0.001 0.000 0.253 9 T C 1.520 176.229 174.700 0.015 0.000 1.118 9 T CA 0.493 62.602 62.100 0.014 0.000 1.058 9 T CB 0.399 69.275 68.868 0.012 0.000 0.953 9 T HN 0.446 nan 8.240 nan 0.000 0.515 10 G N 1.164 109.977 108.800 0.023 0.000 2.176 10 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.232 10 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.232 10 G C -0.056 174.854 174.900 0.017 0.000 0.986 10 G CA 0.097 45.209 45.100 0.021 0.000 0.643 10 G HN 0.816 nan 8.290 nan 0.000 0.522 11 K N 1.066 121.478 120.400 0.020 0.000 2.270 11 K HA 0.491 4.810 4.320 -0.001 0.000 0.276 11 K C -0.378 176.234 176.600 0.021 0.000 1.023 11 K CA 0.221 56.518 56.287 0.016 0.000 0.955 11 K CB 0.331 32.842 32.500 0.019 0.000 0.975 11 K HN 0.057 nan 8.250 nan 0.000 0.471 12 T N 4.953 119.514 114.554 0.011 0.000 2.758 12 T HA 0.381 4.730 4.350 -0.001 0.000 0.285 12 T C 0.001 174.734 174.700 0.055 0.000 0.981 12 T CA -0.565 61.547 62.100 0.020 0.000 0.965 12 T CB 0.402 69.243 68.868 -0.044 0.000 0.927 12 T HN 0.417 nan 8.240 nan 0.000 0.448 13 I N 2.998 123.619 120.570 0.086 0.000 2.353 13 I HA 0.293 4.463 4.170 -0.001 0.000 0.293 13 I C 0.471 176.684 176.117 0.161 0.000 0.992 13 I CA -0.622 60.733 61.300 0.092 0.000 1.268 13 I CB 1.350 39.387 38.000 0.061 0.000 1.387 13 I HN 0.473 nan 8.210 nan 0.000 0.478 14 T N 7.416 122.061 114.554 0.152 0.000 2.795 14 T HA 0.616 4.966 4.350 -0.001 0.000 0.282 14 T C -0.203 174.509 174.700 0.019 0.000 0.980 14 T CA -0.446 61.737 62.100 0.139 0.000 1.012 14 T CB 0.959 69.940 68.868 0.188 0.000 0.936 14 T HN 0.286 nan 8.240 nan 0.000 0.457 15 L N 2.391 123.582 121.223 -0.053 0.000 2.362 15 L HA 0.599 4.939 4.340 -0.001 0.000 0.271 15 L C -0.101 176.712 176.870 -0.095 0.000 1.002 15 L CA -1.139 53.665 54.840 -0.060 0.000 0.818 15 L CB 2.123 44.148 42.059 -0.057 0.000 1.298 15 L HN 0.474 nan 8.230 nan 0.000 0.420 16 E N 2.373 122.532 120.200 -0.068 0.000 2.146 16 E HA 0.529 4.878 4.350 -0.001 0.000 0.282 16 E C -1.045 175.518 176.600 -0.062 0.000 0.989 16 E CA -0.441 55.918 56.400 -0.069 0.000 0.799 16 E CB 1.339 31.010 29.700 -0.047 0.000 1.088 16 E HN 0.373 nan 8.360 nan 0.000 0.397 17 V N 0.446 120.317 119.914 -0.072 0.000 3.160 17 V HA 0.629 4.749 4.120 -0.001 0.000 0.310 17 V C -0.421 175.639 176.094 -0.057 0.000 1.181 17 V CA -1.013 61.250 62.300 -0.062 0.000 1.047 17 V CB 1.899 33.679 31.823 -0.072 0.000 1.068 17 V HN 0.641 nan 8.190 nan 0.000 0.441 18 E N 1.989 122.162 120.200 -0.047 0.000 2.248 18 E HA 0.407 4.756 4.350 -0.001 0.000 0.272 18 E C -1.937 174.635 176.600 -0.046 0.000 1.008 18 E CA -1.860 54.514 56.400 -0.042 0.000 0.856 18 E CB 1.900 31.581 29.700 -0.032 0.000 1.120 18 E HN 0.624 nan 8.360 nan 0.000 0.397 19 P HA -0.093 nan 4.420 nan 0.000 0.220 19 P C 0.588 177.864 177.300 -0.040 0.000 1.148 19 P CA 1.102 64.174 63.100 -0.047 0.000 0.803 19 P CB 0.313 31.989 31.700 -0.041 0.000 0.782 20 S N -0.881 114.798 115.700 -0.034 0.000 2.572 20 S HA 0.075 4.544 4.470 -0.001 0.000 0.228 20 S C 0.517 175.103 174.600 -0.023 0.000 0.963 20 S CA -0.334 57.849 58.200 -0.029 0.000 0.939 20 S CB -0.524 62.660 63.200 -0.027 0.000 0.804 20 S HN 0.145 nan 8.310 nan 0.000 0.480 21 D N 3.941 124.326 120.400 -0.025 0.000 2.506 21 D HA 0.014 4.654 4.640 -0.001 0.000 0.234 21 D C 0.782 177.079 176.300 -0.006 0.000 1.143 21 D CA 0.783 54.772 54.000 -0.019 0.000 0.871 21 D CB 0.856 41.640 40.800 -0.026 0.000 1.190 21 D HN 0.333 nan 8.370 nan 0.000 0.459 22 T N -0.239 114.316 114.554 0.002 0.000 2.868 22 T HA 0.132 4.482 4.350 -0.001 0.000 0.292 22 T C 1.855 176.571 174.700 0.026 0.000 1.028 22 T CA -0.953 61.159 62.100 0.020 0.000 1.059 22 T CB 0.838 69.716 68.868 0.017 0.000 0.991 22 T HN 0.141 nan 8.240 nan 0.000 0.531 23 I N 0.473 121.076 120.570 0.054 0.000 2.361 23 I HA -0.079 4.090 4.170 -0.001 0.000 0.251 23 I C 2.499 178.630 176.117 0.023 0.000 1.133 23 I CA 1.240 62.564 61.300 0.040 0.000 1.413 23 I CB -1.639 36.401 38.000 0.066 0.000 1.073 23 I HN 0.820 nan 8.210 nan 0.000 0.424 24 E N 1.585 121.800 120.200 0.024 0.000 2.058 24 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 24 E C 1.931 178.536 176.600 0.008 0.000 0.997 24 E CA 1.599 58.008 56.400 0.015 0.000 0.801 24 E CB -0.107 29.602 29.700 0.015 0.000 0.746 24 E HN 0.370 nan 8.360 nan 0.000 0.450 25 N N -0.418 118.285 118.700 0.005 0.000 2.120 25 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 25 N C 1.807 177.313 175.510 -0.006 0.000 1.024 25 N CA 1.336 54.385 53.050 -0.002 0.000 0.852 25 N CB -0.461 38.023 38.487 -0.006 0.000 1.003 25 N HN 0.072 nan 8.380 nan 0.000 0.424 26 V N 1.507 121.417 119.914 -0.008 0.000 2.343 26 V HA -0.201 3.919 4.120 -0.001 0.000 0.247 26 V C 2.148 178.238 176.094 -0.007 0.000 1.051 26 V CA 1.469 63.761 62.300 -0.014 0.000 1.036 26 V CB -0.355 31.456 31.823 -0.021 0.000 0.654 26 V HN 0.322 nan 8.190 nan 0.000 0.451 27 K N 0.128 120.528 120.400 -0.001 0.000 2.103 27 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 27 K C 2.285 178.887 176.600 0.003 0.000 1.048 27 K CA 1.486 57.775 56.287 0.003 0.000 0.930 27 K CB -0.404 32.100 32.500 0.007 0.000 0.716 27 K HN 0.493 nan 8.250 nan 0.000 0.444 28 A N 1.842 124.663 122.820 0.001 0.000 1.902 28 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 28 A C 1.865 179.449 177.584 -0.000 0.000 1.181 28 A CA 1.515 53.553 52.037 0.001 0.000 0.623 28 A CB -0.254 18.746 19.000 -0.000 0.000 0.818 28 A HN 0.207 nan 8.150 nan 0.000 0.443 29 K N -0.485 119.913 120.400 -0.003 0.000 2.097 29 K HA 0.015 4.335 4.320 -0.001 0.000 0.205 29 K C 1.728 178.328 176.600 0.000 0.000 1.050 29 K CA 1.342 57.626 56.287 -0.004 0.000 0.938 29 K CB -0.300 32.193 32.500 -0.011 0.000 0.718 29 K HN 0.529 nan 8.250 nan 0.000 0.442 30 I N 1.183 121.754 120.570 0.002 0.000 2.252 30 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 30 I C 2.813 178.935 176.117 0.008 0.000 1.102 30 I CA 1.129 62.434 61.300 0.007 0.000 1.385 30 I CB -0.220 37.785 38.000 0.009 0.000 1.064 30 I HN 0.275 nan 8.210 nan 0.000 0.414 31 Q N 1.031 120.835 119.800 0.007 0.000 2.096 31 Q HA -0.264 4.075 4.340 -0.001 0.000 0.204 31 Q C 1.661 177.664 176.000 0.006 0.000 0.982 31 Q CA 2.013 57.820 55.803 0.007 0.000 0.850 31 Q CB 0.039 28.780 28.738 0.005 0.000 0.901 31 Q HN 0.425 nan 8.270 nan 0.000 0.422 32 D N 0.208 120.611 120.400 0.005 0.000 2.144 32 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 32 D C 1.727 178.031 176.300 0.006 0.000 0.984 32 D CA 1.071 55.074 54.000 0.004 0.000 0.834 32 D CB 0.017 40.818 40.800 0.002 0.000 0.955 32 D HN 0.229 nan 8.370 nan 0.000 0.465 33 K N 0.104 120.509 120.400 0.008 0.000 2.167 33 K HA 0.032 4.351 4.320 -0.001 0.000 0.203 33 K C 0.873 177.480 176.600 0.011 0.000 1.052 33 K CA 0.667 56.961 56.287 0.011 0.000 0.956 33 K CB 0.465 32.973 32.500 0.014 0.000 0.735 33 K HN 0.198 nan 8.250 nan 0.000 0.451 37 P HA 0.134 nan 4.420 nan 0.000 0.266 37 P C -2.264 175.040 177.300 0.008 0.000 1.195 37 P CA -1.076 62.029 63.100 0.007 0.000 0.768 37 P CB 0.247 31.951 31.700 0.006 0.000 0.838 38 P HA -0.214 nan 4.420 nan 0.000 0.216 38 P C 1.190 178.495 177.300 0.009 0.000 1.150 38 P CA 1.660 64.765 63.100 0.008 0.000 0.843 38 P CB -0.207 31.498 31.700 0.008 0.000 0.787 39 D N -0.470 119.935 120.400 0.009 0.000 2.310 39 D HA -0.194 4.446 4.640 -0.001 0.000 0.212 39 D C 1.390 177.695 176.300 0.009 0.000 0.965 39 D CA 1.151 55.157 54.000 0.009 0.000 0.879 39 D CB -0.693 40.112 40.800 0.008 0.000 0.921 39 D HN 0.309 nan 8.370 nan 0.000 0.510 40 Q N -0.309 119.496 119.800 0.009 0.000 2.408 40 Q HA 0.088 4.428 4.340 -0.001 0.000 0.205 40 Q C 0.394 176.400 176.000 0.010 0.000 0.919 40 Q CA 0.087 55.895 55.803 0.009 0.000 0.932 40 Q CB 0.417 29.160 28.738 0.008 0.000 1.058 40 Q HN 0.445 nan 8.270 nan 0.000 0.517 41 Q N 1.138 120.945 119.800 0.011 0.000 2.259 41 Q HA 0.313 4.653 4.340 -0.001 0.000 0.249 41 Q C -0.441 175.567 176.000 0.013 0.000 0.914 41 Q CA -0.125 55.686 55.803 0.013 0.000 0.904 41 Q CB 0.985 29.731 28.738 0.013 0.000 1.213 41 Q HN -0.099 nan 8.270 nan 0.000 0.428 42 R N 2.245 122.754 120.500 0.015 0.000 2.561 42 R HA 0.521 4.861 4.340 -0.001 0.000 0.297 42 R C -1.072 175.239 176.300 0.019 0.000 0.969 42 R CA -0.623 55.485 56.100 0.014 0.000 0.879 42 R CB 1.180 31.487 30.300 0.012 0.000 1.178 42 R HN 0.578 nan 8.270 nan 0.000 0.445 43 L N 3.915 125.143 121.223 0.009 0.000 2.329 43 L HA 0.617 4.957 4.340 -0.001 0.000 0.279 43 L C -0.046 176.830 176.870 0.010 0.000 1.014 43 L CA -0.661 54.188 54.840 0.014 0.000 0.814 43 L CB 1.614 43.667 42.059 -0.010 0.000 1.257 43 L HN 0.394 nan 8.230 nan 0.000 0.424 44 I N 2.560 123.170 120.570 0.067 0.000 2.509 44 I HA 0.391 4.561 4.170 -0.001 0.000 0.293 44 I C -1.314 174.907 176.117 0.174 0.000 1.020 44 I CA -0.559 60.794 61.300 0.088 0.000 1.088 44 I CB 2.390 40.457 38.000 0.112 0.000 1.267 44 I HN 0.369 nan 8.210 nan 0.000 0.430 45 F N 5.658 125.575 119.950 -0.054 0.000 2.536 45 F HA 0.624 5.150 4.527 -0.001 0.000 0.322 45 F C 0.551 176.350 175.800 -0.001 0.000 1.144 45 F CA -0.839 57.136 58.000 -0.042 0.000 0.924 45 F CB 1.562 40.499 39.000 -0.105 0.000 1.181 45 F HN 0.664 nan 8.300 nan 0.000 0.438 46 A N 3.967 126.443 122.820 -0.572 0.000 2.745 46 A HA 0.161 4.480 4.320 -0.001 0.000 0.296 46 A C 1.649 179.113 177.584 -0.201 0.000 1.500 46 A CA 1.581 53.328 52.037 -0.483 0.000 0.766 46 A CB -2.086 16.457 19.000 -0.762 0.000 1.030 46 A HN 2.698 nan 8.150 nan 0.000 0.489 47 G N -1.761 106.986 108.800 -0.087 0.000 2.217 47 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.246 47 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.246 47 G C 0.009 174.890 174.900 -0.032 0.000 0.990 47 G CA 1.087 46.156 45.100 -0.051 0.000 0.627 47 G HN 2.201 nan 8.290 nan 0.000 0.522 48 K N 0.332 120.715 120.400 -0.028 0.000 2.207 48 K HA 0.721 5.041 4.320 -0.001 0.000 0.255 48 K C -0.052 176.531 176.600 -0.028 0.000 0.941 48 K CA -0.933 55.346 56.287 -0.014 0.000 0.825 48 K CB 1.836 34.340 32.500 0.008 0.000 1.119 48 K HN 0.148 nan 8.250 nan 0.000 0.430 49 Q N 3.371 123.159 119.800 -0.020 0.000 2.297 49 Q HA 0.126 4.465 4.340 -0.001 0.000 0.267 49 Q C -0.848 175.108 176.000 -0.072 0.000 1.006 49 Q CA -0.320 55.465 55.803 -0.031 0.000 0.896 49 Q CB 0.519 29.254 28.738 -0.006 0.000 1.186 49 Q HN 0.601 nan 8.270 nan 0.000 0.392 50 L N 3.202 124.339 121.223 -0.144 0.000 2.399 50 L HA 0.341 4.681 4.340 -0.001 0.000 0.266 50 L C 0.071 176.927 176.870 -0.024 0.000 1.114 50 L CA -0.402 54.273 54.840 -0.275 0.000 0.804 50 L CB 0.994 42.795 42.059 -0.429 0.000 1.146 50 L HN 0.631 nan 8.230 nan 0.000 0.451 51 E N 0.423 120.705 120.200 0.137 0.000 2.191 51 E HA 0.092 4.442 4.350 -0.001 0.000 0.278 51 E C -0.387 176.291 176.600 0.130 0.000 0.972 51 E CA -0.593 55.892 56.400 0.142 0.000 0.804 51 E CB 1.643 31.450 29.700 0.178 0.000 1.110 51 E HN 0.509 nan 8.360 nan 0.000 0.394 52 D N 2.102 122.547 120.400 0.075 0.000 2.149 52 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 52 D C 1.633 177.969 176.300 0.060 0.000 0.990 52 D CA 1.185 55.220 54.000 0.058 0.000 0.839 52 D CB 0.008 40.830 40.800 0.037 0.000 0.948 52 D HN 0.630 nan 8.370 nan 0.000 0.460 53 G N -0.688 108.147 108.800 0.058 0.000 3.141 53 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.218 53 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.218 53 G C 0.654 175.575 174.900 0.036 0.000 1.170 53 G CA -0.257 44.865 45.100 0.038 0.000 0.769 53 G HN -0.031 nan 8.290 nan 0.000 0.546 54 R N 0.276 120.818 120.500 0.070 0.000 2.674 54 R HA 0.491 4.830 4.340 -0.001 0.000 0.266 54 R C 0.322 176.655 176.300 0.055 0.000 1.016 54 R CA -0.236 55.880 56.100 0.027 0.000 1.062 54 R CB 0.865 31.165 30.300 -0.001 0.000 1.142 54 R HN 0.217 nan 8.270 nan 0.000 0.517 55 T N -2.378 112.161 114.554 -0.024 0.000 2.944 55 T HA 0.321 4.671 4.350 -0.001 0.000 0.284 55 T C 1.792 176.520 174.700 0.047 0.000 1.010 55 T CA -0.835 61.267 62.100 0.003 0.000 1.025 55 T CB 0.781 69.628 68.868 -0.034 0.000 1.079 55 T HN 0.420 nan 8.240 nan 0.000 0.516 56 L N 0.811 122.055 121.223 0.035 0.000 2.042 56 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 56 L C 3.097 179.961 176.870 -0.009 0.000 1.076 56 L CA 1.444 56.294 54.840 0.017 0.000 0.749 56 L CB -0.823 41.202 42.059 -0.057 0.000 0.893 56 L HN 0.740 nan 8.230 nan 0.000 0.432 57 S N -0.579 115.098 115.700 -0.037 0.000 2.419 57 S HA -0.171 4.298 4.470 -0.001 0.000 0.233 57 S C 1.481 176.039 174.600 -0.069 0.000 1.016 57 S CA 1.116 59.289 58.200 -0.045 0.000 0.974 57 S CB -0.288 62.885 63.200 -0.044 0.000 0.786 57 S HN 0.430 nan 8.310 nan 0.000 0.492 58 D N 0.214 120.528 120.400 -0.143 0.000 2.219 58 D HA -0.052 4.587 4.640 -0.001 0.000 0.205 58 D C 0.775 176.869 176.300 -0.343 0.000 0.970 58 D CA 1.022 54.854 54.000 -0.281 0.000 0.851 58 D CB -0.111 40.412 40.800 -0.463 0.000 0.943 58 D HN 0.549 nan 8.370 nan 0.000 0.488 59 Y N -0.126 120.181 120.300 0.012 0.000 2.468 59 Y HA 0.117 4.667 4.550 0.000 0.000 0.268 59 Y C 0.552 176.512 175.900 0.102 0.000 1.177 59 Y CA -0.517 57.625 58.100 0.071 0.000 1.265 59 Y CB 0.214 38.716 38.460 0.069 0.000 1.103 59 Y HN -0.220 nan 8.280 nan 0.000 0.522 60 N N 0.979 119.757 118.700 0.130 0.000 2.735 60 N HA -0.216 4.523 4.740 -0.001 0.000 0.248 60 N C -0.727 174.823 175.510 0.067 0.000 1.083 60 N CA 0.602 53.718 53.050 0.110 0.000 0.703 60 N CB -1.425 37.160 38.487 0.164 0.000 1.005 60 N HN 0.377 nan 8.380 nan 0.000 0.550 61 I N 0.858 121.349 120.570 -0.131 0.000 2.416 61 I HA 0.052 4.222 4.170 -0.001 0.000 0.288 61 I C 1.003 177.005 176.117 -0.191 0.000 1.051 61 I CA 0.282 61.330 61.300 -0.420 0.000 1.375 61 I CB 0.789 38.426 38.000 -0.605 0.000 1.407 61 I HN 0.090 nan 8.210 nan 0.000 0.516 62 Q N 4.408 124.129 119.800 -0.131 0.000 2.633 62 Q HA 0.371 4.710 4.340 -0.001 0.000 0.292 62 Q C -0.590 175.361 176.000 -0.081 0.000 1.089 62 Q CA -1.206 54.559 55.803 -0.064 0.000 0.811 62 Q CB 1.949 30.687 28.738 0.001 0.000 1.472 62 Q HN 0.382 nan 8.270 nan 0.000 0.464 63 K N 1.104 121.465 120.400 -0.065 0.000 2.491 63 K HA -0.162 4.157 4.320 -0.001 0.000 0.279 63 K C -0.654 175.903 176.600 -0.072 0.000 1.026 63 K CA 1.073 57.309 56.287 -0.085 0.000 1.070 63 K CB 0.037 32.505 32.500 -0.053 0.000 0.887 63 K HN 0.600 nan 8.250 nan 0.000 0.481 64 E N 0.659 120.760 120.200 -0.165 0.000 3.413 64 E HA -0.203 4.147 4.350 -0.001 0.000 0.300 64 E C -0.801 175.839 176.600 0.066 0.000 0.891 64 E CA 0.565 56.893 56.400 -0.120 0.000 1.050 64 E CB -1.236 28.529 29.700 0.108 0.000 1.534 64 E HN 0.594 nan 8.360 nan 0.000 0.436 65 S N 0.619 116.320 115.700 0.001 0.000 2.568 65 S HA 0.190 4.660 4.470 -0.001 0.000 0.282 65 S C 0.311 174.991 174.600 0.133 0.000 1.338 65 S CA 0.186 58.446 58.200 0.100 0.000 1.045 65 S CB 1.085 64.256 63.200 -0.048 0.000 0.873 65 S HN 0.160 nan 8.310 nan 0.000 0.516 66 T N 3.662 118.346 114.554 0.216 0.000 2.779 66 T HA 0.510 4.859 4.350 -0.001 0.000 0.280 66 T C -0.590 174.144 174.700 0.058 0.000 0.987 66 T CA -0.518 61.663 62.100 0.134 0.000 0.966 66 T CB 0.548 69.455 68.868 0.065 0.000 0.933 66 T HN 0.169 nan 8.240 nan 0.000 0.442 67 L N 3.321 124.528 121.223 -0.026 0.000 2.352 67 L HA 0.484 4.823 4.340 -0.001 0.000 0.269 67 L C 0.346 177.092 176.870 -0.205 0.000 1.034 67 L CA -0.659 54.154 54.840 -0.045 0.000 0.806 67 L CB 0.935 42.986 42.059 -0.013 0.000 1.244 67 L HN 0.595 nan 8.230 nan 0.000 0.447 68 H N 1.932 121.053 119.070 0.085 0.000 2.469 68 H HA 0.448 5.003 4.556 -0.001 0.000 0.342 68 H C -0.997 174.350 175.328 0.032 0.000 1.115 68 H CA -0.814 55.264 56.048 0.051 0.000 1.204 68 H CB 2.350 32.133 29.762 0.034 0.000 1.492 68 H HN 0.283 nan 8.280 nan 0.000 0.499 69 L N 3.858 125.169 121.223 0.147 0.000 2.272 69 L HA 0.357 4.696 4.340 -0.001 0.000 0.289 69 L C -0.870 176.043 176.870 0.072 0.000 1.032 69 L CA -0.338 54.552 54.840 0.083 0.000 0.810 69 L CB 0.854 42.948 42.059 0.058 0.000 1.205 69 L HN 0.305 nan 8.230 nan 0.000 0.422 70 V N 5.066 125.009 119.914 0.049 0.000 3.019 70 V HA 0.593 4.713 4.120 -0.001 0.000 0.317 70 V C -0.357 175.749 176.094 0.021 0.000 1.094 70 V CA -0.758 61.559 62.300 0.028 0.000 1.000 70 V CB 2.020 33.852 31.823 0.016 0.000 1.060 70 V HN 0.768 nan 8.190 nan 0.000 0.443 71 L N 0.571 121.803 121.223 0.014 0.000 2.301 71 L HA 0.809 5.148 4.340 -0.001 0.000 0.264 71 L C -0.410 176.465 176.870 0.008 0.000 1.016 71 L CA -0.737 54.110 54.840 0.011 0.000 0.821 71 L CB 1.366 43.431 42.059 0.011 0.000 1.346 71 L HN 0.582 nan 8.230 nan 0.000 0.429 72 R N 1.177 121.681 120.500 0.007 0.000 2.502 72 R HA 0.591 4.930 4.340 -0.001 0.000 0.300 72 R C -0.478 175.825 176.300 0.006 0.000 0.984 72 R CA -0.466 55.638 56.100 0.006 0.000 0.882 72 R CB 1.322 31.626 30.300 0.006 0.000 1.180 72 R HN 0.960 nan 8.270 nan 0.000 0.444 73 L N 3.629 124.855 121.223 0.005 0.000 2.425 73 L HA 0.226 4.566 4.340 -0.001 0.000 0.215 73 L C 1.304 178.176 176.870 0.004 0.000 1.065 73 L CA 0.006 54.849 54.840 0.004 0.000 0.842 73 L CB -0.117 41.944 42.059 0.004 0.000 1.033 73 L HN 0.538 nan 8.230 nan 0.000 0.474 74 R N 0.000 120.502 120.500 0.003 0.000 0.000 74 R HA 0.000 4.340 4.340 -0.001 0.000 0.000 74 R CA 0.000 56.102 56.100 0.003 0.000 0.000 74 R CB 0.000 30.301 30.300 0.002 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000