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 1kq1_1_R DATA FIRST_RESID 6 DATA SEQUENCE NIQDKALENF KANQTEVTVF FLNGFQMKGV IEEYDKYVVS LNSQGKQHLI DATA SEQUENCE YKHAISTYTV E 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.469 175.510 -0.069 0.000 1.280 6 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 6 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 7 I N 0.283 120.813 120.570 -0.067 0.000 2.208 7 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 7 I C 2.846 178.881 176.117 -0.137 0.000 1.097 7 I CA 1.720 62.967 61.300 -0.089 0.000 1.363 7 I CB -0.370 37.593 38.000 -0.062 0.000 1.051 7 I HN 0.602 nan 8.210 nan 0.000 0.413 8 Q N 0.778 120.507 119.800 -0.119 0.000 1.993 8 Q HA -0.242 4.097 4.340 -0.000 0.000 0.202 8 Q C 1.786 177.628 176.000 -0.265 0.000 0.984 8 Q CA 1.962 57.666 55.803 -0.166 0.000 0.837 8 Q CB 0.047 28.734 28.738 -0.086 0.000 0.902 8 Q HN 0.458 nan 8.270 nan 0.000 0.423 9 D N 0.221 120.511 120.400 -0.184 0.000 2.144 9 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 9 D C 1.658 177.822 176.300 -0.228 0.000 0.984 9 D CA 1.013 54.903 54.000 -0.183 0.000 0.834 9 D CB -0.088 40.691 40.800 -0.035 0.000 0.955 9 D HN 0.206 nan 8.370 nan 0.000 0.465 10 K N 0.335 120.616 120.400 -0.198 0.000 2.097 10 K HA -0.033 4.286 4.320 -0.000 0.000 0.205 10 K C 1.995 178.396 176.600 -0.332 0.000 1.050 10 K CA 0.987 57.154 56.287 -0.199 0.000 0.938 10 K CB 0.074 32.485 32.500 -0.149 0.000 0.718 10 K HN 0.020 nan 8.250 nan 0.000 0.442 11 A N 0.830 123.375 122.820 -0.458 0.000 1.898 11 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 11 A C 2.006 178.919 177.584 -1.118 0.000 1.183 11 A CA 0.879 52.447 52.037 -0.782 0.000 0.622 11 A CB -0.402 18.151 19.000 -0.746 0.000 0.824 11 A HN 0.178 nan 8.150 nan 0.000 0.444 12 L N -0.730 119.958 121.223 -0.891 0.000 2.056 12 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 12 L C 2.636 179.136 176.870 -0.616 0.000 1.078 12 L CA 1.669 55.959 54.840 -0.916 0.000 0.749 12 L CB -0.439 40.771 42.059 -1.416 0.000 0.901 12 L HN 0.441 nan 8.230 nan 0.000 0.433 13 E N 0.781 120.728 120.200 -0.422 0.000 2.085 13 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 13 E C 1.805 178.369 176.600 -0.059 0.000 0.994 13 E CA 1.873 58.264 56.400 -0.016 0.000 0.801 13 E CB -0.232 29.485 29.700 0.029 0.000 0.743 13 E HN 0.429 nan 8.360 nan 0.000 0.453 14 N N -1.730 116.847 118.700 -0.205 0.000 2.142 14 N HA -0.136 4.603 4.740 -0.000 0.000 0.186 14 N C 1.417 176.928 175.510 0.002 0.000 1.023 14 N CA 0.989 53.956 53.050 -0.137 0.000 0.852 14 N CB -0.144 38.206 38.487 -0.229 0.000 0.998 14 N HN 0.073 nan 8.380 nan 0.000 0.424 15 F N 1.683 121.577 119.950 -0.092 0.000 2.134 15 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 15 F C 2.445 178.236 175.800 -0.016 0.000 1.097 15 F CA 0.929 58.887 58.000 -0.069 0.000 1.264 15 F CB -0.898 38.028 39.000 -0.123 0.000 1.001 15 F HN 0.071 nan 8.300 nan 0.000 0.479 16 K N 0.396 120.920 120.400 0.207 0.000 2.025 16 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 16 K C 2.283 178.956 176.600 0.121 0.000 1.049 16 K CA 1.224 57.619 56.287 0.180 0.000 0.933 16 K CB -0.290 32.363 32.500 0.256 0.000 0.714 16 K HN 0.130 nan 8.250 nan 0.000 0.438 17 A N 1.321 124.200 122.820 0.098 0.000 1.902 17 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 17 A C 1.548 179.167 177.584 0.059 0.000 1.181 17 A CA 1.860 53.936 52.037 0.064 0.000 0.623 17 A CB -0.653 18.373 19.000 0.044 0.000 0.818 17 A HN 0.557 nan 8.150 nan 0.000 0.443 18 N N -0.815 117.929 118.700 0.073 0.000 2.398 18 N HA 0.073 4.813 4.740 -0.000 0.000 0.188 18 N C -0.434 175.114 175.510 0.064 0.000 1.122 18 N CA 0.216 53.305 53.050 0.065 0.000 0.866 18 N CB 0.050 38.582 38.487 0.075 0.000 0.970 18 N HN 0.472 nan 8.380 nan 0.000 0.462 19 Q N 0.124 119.969 119.800 0.074 0.000 2.457 19 Q HA -0.153 4.187 4.340 -0.000 0.000 0.283 19 Q C -0.874 175.149 176.000 0.038 0.000 1.234 19 Q CA 0.300 56.136 55.803 0.056 0.000 0.877 19 Q CB -1.920 26.842 28.738 0.040 0.000 1.250 19 Q HN 0.303 nan 8.270 nan 0.000 0.481 20 T N 0.639 115.224 114.554 0.051 0.000 2.940 20 T HA 0.118 4.468 4.350 -0.000 0.000 0.309 20 T C 0.333 174.986 174.700 -0.080 0.000 1.056 20 T CA -0.247 61.854 62.100 0.002 0.000 1.137 20 T CB 0.902 69.792 68.868 0.038 0.000 0.976 20 T HN 0.158 nan 8.240 nan 0.000 0.547 21 E N 2.520 122.673 120.200 -0.078 0.000 2.217 21 E HA 0.337 4.687 4.350 -0.000 0.000 0.279 21 E C -0.471 176.027 176.600 -0.170 0.000 1.068 21 E CA -0.430 55.914 56.400 -0.092 0.000 0.882 21 E CB 0.078 29.745 29.700 -0.054 0.000 1.039 21 E HN 0.488 nan 8.360 nan 0.000 0.418 22 V N 1.744 121.530 119.914 -0.213 0.000 2.680 22 V HA 0.665 4.784 4.120 -0.000 0.000 0.309 22 V C -0.074 175.927 176.094 -0.154 0.000 1.052 22 V CA -0.806 61.319 62.300 -0.290 0.000 0.908 22 V CB 2.098 33.620 31.823 -0.503 0.000 1.001 22 V HN 0.509 nan 8.190 nan 0.000 0.431 23 T N 3.859 118.352 114.554 -0.100 0.000 2.756 23 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 23 T C -0.226 174.425 174.700 -0.082 0.000 0.985 23 T CA -0.220 61.819 62.100 -0.102 0.000 0.955 23 T CB 1.236 70.068 68.868 -0.059 0.000 0.930 23 T HN 0.677 nan 8.240 nan 0.000 0.451 24 V N 5.173 124.970 119.914 -0.194 0.000 2.406 24 V HA 0.418 4.538 4.120 -0.000 0.000 0.272 24 V C -0.368 175.480 176.094 -0.410 0.000 1.043 24 V CA -0.610 61.505 62.300 -0.307 0.000 0.915 24 V CB 0.225 31.791 31.823 -0.429 0.000 0.988 24 V HN 0.756 nan 8.190 nan 0.000 0.466 25 F N 4.431 124.181 119.950 -0.332 0.000 2.421 25 F HA 0.599 5.125 4.527 -0.000 0.000 0.337 25 F C 0.181 175.776 175.800 -0.343 0.000 1.105 25 F CA -0.281 57.612 58.000 -0.179 0.000 1.049 25 F CB 1.184 40.136 39.000 -0.080 0.000 1.139 25 F HN 0.313 nan 8.300 nan 0.000 0.479 26 F N 2.221 122.235 119.950 0.107 0.000 2.375 26 F HA 0.301 4.828 4.527 -0.000 0.000 0.317 26 F C 1.331 177.152 175.800 0.035 0.000 1.124 26 F CA -0.608 57.415 58.000 0.038 0.000 1.050 26 F CB 0.568 39.571 39.000 0.005 0.000 1.314 26 F HN 0.319 nan 8.300 nan 0.000 0.511 27 L N 1.007 122.344 121.223 0.190 0.000 2.079 27 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 27 L C 1.974 178.868 176.870 0.041 0.000 1.081 27 L CA 1.363 56.257 54.840 0.090 0.000 0.752 27 L CB -0.598 41.503 42.059 0.070 0.000 0.896 27 L HN 0.674 nan 8.230 nan 0.000 0.433 28 N N 0.209 118.893 118.700 -0.028 0.000 2.461 28 N HA -0.032 4.707 4.740 -0.000 0.000 0.188 28 N C 1.264 176.730 175.510 -0.074 0.000 1.134 28 N CA 1.027 53.976 53.050 -0.169 0.000 0.878 28 N CB 0.461 38.658 38.487 -0.484 0.000 0.972 28 N HN 0.335 nan 8.380 nan 0.000 0.456 29 G N -0.884 107.989 108.800 0.121 0.000 2.213 29 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 29 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 29 G C -0.169 175.012 174.900 0.468 0.000 0.991 29 G CA -0.107 45.169 45.100 0.293 0.000 0.629 29 G HN 0.221 nan 8.290 nan 0.000 0.517 30 F N 2.079 122.135 119.950 0.176 0.000 2.539 30 F HA 0.520 5.047 4.527 -0.000 0.000 0.340 30 F C 1.093 176.957 175.800 0.106 0.000 1.185 30 F CA -0.349 57.708 58.000 0.094 0.000 1.333 30 F CB 0.500 39.488 39.000 -0.020 0.000 1.152 30 F HN 0.552 nan 8.300 nan 0.000 0.602 31 Q N 1.966 121.809 119.800 0.072 0.000 2.397 31 Q HA 0.709 5.049 4.340 -0.000 0.000 0.275 31 Q C -1.584 174.340 176.000 -0.126 0.000 1.090 31 Q CA -0.992 54.643 55.803 -0.281 0.000 0.809 31 Q CB 3.308 31.480 28.738 -0.943 0.000 1.362 31 Q HN 0.775 nan 8.270 nan 0.000 0.431 32 M N 2.124 121.655 119.600 -0.116 0.000 2.267 32 M HA 0.449 4.929 4.480 -0.000 0.000 0.289 32 M C -1.978 174.235 176.300 -0.145 0.000 1.043 32 M CA -0.513 54.735 55.300 -0.087 0.000 0.928 32 M CB 2.408 35.017 32.600 0.016 0.000 1.613 32 M HN 0.784 nan 8.290 nan 0.000 0.450 33 K N 3.277 123.598 120.400 -0.131 0.000 2.206 33 K HA 0.850 5.170 4.320 -0.000 0.000 0.264 33 K C -0.608 175.943 176.600 -0.082 0.000 0.967 33 K CA -0.285 55.937 56.287 -0.109 0.000 0.844 33 K CB 1.663 34.109 32.500 -0.091 0.000 1.099 33 K HN 0.892 nan 8.250 nan 0.000 0.441 34 G N 1.190 109.947 108.800 -0.071 0.000 2.500 34 G HA2 0.331 4.291 3.960 -0.000 0.000 0.299 34 G HA3 0.331 4.291 3.960 -0.000 0.000 0.299 34 G C -1.754 173.125 174.900 -0.034 0.000 1.242 34 G CA -0.596 44.482 45.100 -0.037 0.000 0.859 34 G HN 0.404 nan 8.290 nan 0.000 0.481 35 V N 0.902 120.817 119.914 0.001 0.000 2.495 35 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 35 V C -0.011 176.109 176.094 0.045 0.000 1.031 35 V CA -0.557 61.748 62.300 0.009 0.000 0.871 35 V CB 1.600 33.437 31.823 0.022 0.000 0.988 35 V HN 0.569 nan 8.190 nan 0.000 0.432 36 I N 4.679 125.284 120.570 0.058 0.000 2.363 36 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 36 I C 1.373 177.570 176.117 0.132 0.000 1.075 36 I CA 0.159 61.528 61.300 0.116 0.000 1.333 36 I CB 0.751 38.846 38.000 0.158 0.000 1.415 36 I HN 0.838 nan 8.210 nan 0.000 0.502 37 E N 5.010 125.280 120.200 0.116 0.000 2.364 37 E HA 0.166 4.516 4.350 -0.000 0.000 0.196 37 E C -0.146 176.511 176.600 0.094 0.000 0.990 37 E CA 0.198 56.655 56.400 0.095 0.000 0.886 37 E CB 0.589 30.327 29.700 0.063 0.000 0.866 37 E HN 0.520 nan 8.360 nan 0.000 0.493 38 E N 0.073 120.342 120.200 0.115 0.000 2.412 38 E HA 0.362 4.712 4.350 -0.000 0.000 0.279 38 E C -1.412 175.278 176.600 0.150 0.000 0.984 38 E CA -0.887 55.545 56.400 0.053 0.000 0.788 38 E CB 1.948 31.642 29.700 -0.010 0.000 1.277 38 E HN 0.163 nan 8.360 nan 0.000 0.455 39 Y N -1.000 119.313 120.300 0.022 0.000 2.565 39 Y HA 0.598 5.147 4.550 -0.000 0.000 0.330 39 Y C -1.434 174.472 175.900 0.009 0.000 1.150 39 Y CA -1.051 57.064 58.100 0.024 0.000 1.055 39 Y CB 1.063 39.538 38.460 0.026 0.000 1.337 39 Y HN 0.472 nan 8.280 nan 0.000 0.457 40 D N 0.844 121.324 120.400 0.133 0.000 2.904 40 D HA 0.264 4.904 4.640 -0.000 0.000 0.290 40 D C 0.420 176.780 176.300 0.100 0.000 1.180 40 D CA -0.714 53.317 54.000 0.053 0.000 1.065 40 D CB 1.080 41.880 40.800 0.001 0.000 1.386 40 D HN 0.640 nan 8.370 nan 0.000 0.599 41 K N -1.468 118.903 120.400 -0.047 0.000 2.147 41 K HA -0.123 4.196 4.320 -0.000 0.000 0.205 41 K C 0.760 177.223 176.600 -0.228 0.000 1.049 41 K CA 1.350 57.507 56.287 -0.217 0.000 0.936 41 K CB -0.129 32.074 32.500 -0.494 0.000 0.722 41 K HN 0.411 nan 8.250 nan 0.000 0.446 42 Y N -0.881 119.497 120.300 0.130 0.000 2.444 42 Y HA 0.153 4.703 4.550 -0.000 0.000 0.252 42 Y C 0.370 176.358 175.900 0.146 0.000 1.091 42 Y CA -0.504 57.691 58.100 0.159 0.000 1.276 42 Y CB 0.978 39.556 38.460 0.198 0.000 1.170 42 Y HN -0.103 nan 8.280 nan 0.000 0.517 43 V N -2.678 117.372 119.914 0.226 0.000 3.130 43 V HA 0.884 5.004 4.120 -0.000 0.000 0.310 43 V C -0.995 175.181 176.094 0.136 0.000 1.158 43 V CA -1.305 61.056 62.300 0.103 0.000 1.029 43 V CB 2.219 34.014 31.823 -0.046 0.000 1.057 43 V HN -0.329 nan 8.190 nan 0.000 0.436 44 V N 1.428 121.410 119.914 0.114 0.000 2.709 44 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 44 V C -0.089 176.078 176.094 0.122 0.000 1.062 44 V CA -0.210 62.193 62.300 0.172 0.000 0.901 44 V CB 1.969 33.926 31.823 0.224 0.000 1.003 44 V HN 1.113 nan 8.190 nan 0.000 0.425 45 S N 4.182 119.959 115.700 0.130 0.000 2.422 45 S HA 0.701 5.171 4.470 -0.000 0.000 0.308 45 S C -0.965 173.710 174.600 0.126 0.000 1.097 45 S CA -0.383 57.880 58.200 0.104 0.000 1.099 45 S CB 0.502 63.745 63.200 0.072 0.000 0.976 45 S HN 0.573 nan 8.310 nan 0.000 0.471 46 L N 6.178 127.489 121.223 0.146 0.000 2.333 46 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 46 L C -0.342 176.645 176.870 0.194 0.000 1.004 46 L CA -0.319 54.604 54.840 0.139 0.000 0.820 46 L CB 1.528 43.646 42.059 0.098 0.000 1.247 46 L HN 0.607 nan 8.230 nan 0.000 0.416 47 N N 3.065 121.847 118.700 0.136 0.000 2.419 47 N HA 0.325 5.065 4.740 -0.000 0.000 0.264 47 N C -1.494 174.093 175.510 0.127 0.000 1.031 47 N CA 0.133 53.270 53.050 0.145 0.000 0.951 47 N CB 1.316 39.851 38.487 0.081 0.000 1.101 47 N HN 0.594 nan 8.380 nan 0.000 0.488 48 S N 2.611 118.426 115.700 0.193 0.000 2.614 48 S HA 0.183 4.653 4.470 -0.000 0.000 0.275 48 S C -0.684 174.000 174.600 0.140 0.000 1.161 48 S CA -0.356 57.905 58.200 0.102 0.000 0.969 48 S CB 0.516 63.694 63.200 -0.037 0.000 1.059 48 S HN 0.651 nan 8.310 nan 0.000 0.482 49 Q N 2.568 122.408 119.800 0.066 0.000 2.453 49 Q HA -0.236 4.104 4.340 -0.000 0.000 0.294 49 Q C 0.967 177.001 176.000 0.056 0.000 1.295 49 Q CA 1.003 56.838 55.803 0.052 0.000 0.853 49 Q CB -1.836 26.930 28.738 0.047 0.000 1.193 49 Q HN 1.680 nan 8.270 nan 0.000 0.461 50 G N -0.749 108.081 108.800 0.050 0.000 2.184 50 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 50 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 50 G C 0.083 174.994 174.900 0.018 0.000 0.975 50 G CA 0.848 45.965 45.100 0.030 0.000 0.642 50 G HN 0.309 nan 8.290 nan 0.000 0.536 51 K N -0.231 120.191 120.400 0.037 0.000 2.203 51 K HA 0.578 4.897 4.320 -0.000 0.000 0.251 51 K C -0.272 176.261 176.600 -0.112 0.000 0.944 51 K CA -0.885 55.356 56.287 -0.076 0.000 0.829 51 K CB 1.519 33.908 32.500 -0.184 0.000 1.125 51 K HN 0.074 nan 8.250 nan 0.000 0.430 52 Q N 2.292 121.974 119.800 -0.195 0.000 2.243 52 Q HA 0.172 4.512 4.340 -0.000 0.000 0.252 52 Q C -1.320 174.498 176.000 -0.303 0.000 0.909 52 Q CA 0.015 55.750 55.803 -0.113 0.000 0.922 52 Q CB 0.761 29.463 28.738 -0.060 0.000 1.215 52 Q HN 0.507 nan 8.270 nan 0.000 0.427 53 H N 4.190 123.277 119.070 0.029 0.000 2.727 53 H HA 0.306 4.862 4.556 -0.000 0.000 0.330 53 H C -1.148 174.198 175.328 0.030 0.000 0.986 53 H CA -0.848 55.223 56.048 0.038 0.000 1.251 53 H CB 1.481 31.288 29.762 0.074 0.000 1.493 53 H HN 0.444 nan 8.280 nan 0.000 0.515 54 L N 5.310 126.580 121.223 0.079 0.000 2.255 54 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 54 L C -0.756 176.096 176.870 -0.030 0.000 1.046 54 L CA -0.206 54.634 54.840 0.000 0.000 0.816 54 L CB 0.011 42.027 42.059 -0.072 0.000 1.197 54 L HN 0.469 nan 8.230 nan 0.000 0.427 55 I N 5.029 125.598 120.570 -0.001 0.000 2.404 55 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 55 I C -0.819 175.247 176.117 -0.085 0.000 0.992 55 I CA -0.836 60.485 61.300 0.034 0.000 1.149 55 I CB 1.160 39.243 38.000 0.139 0.000 1.315 55 I HN 0.409 nan 8.210 nan 0.000 0.446 56 Y N 5.219 125.495 120.300 -0.040 0.000 2.377 56 Y HA 0.113 4.663 4.550 -0.000 0.000 0.330 56 Y C 1.416 177.199 175.900 -0.194 0.000 1.108 56 Y CA -0.074 57.875 58.100 -0.252 0.000 1.308 56 Y CB 0.723 38.667 38.460 -0.861 0.000 1.216 56 Y HN 0.480 nan 8.280 nan 0.000 0.518 57 K N 1.445 121.905 120.400 0.099 0.000 2.209 57 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 57 K C 1.739 178.412 176.600 0.121 0.000 1.048 57 K CA 1.476 57.829 56.287 0.110 0.000 0.940 57 K CB -0.190 32.422 32.500 0.186 0.000 0.729 57 K HN 0.849 nan 8.250 nan 0.000 0.451 58 H N -1.306 117.884 119.070 0.201 0.000 2.518 58 H HA 0.061 4.617 4.556 -0.000 0.000 0.289 58 H C 1.372 176.758 175.328 0.097 0.000 1.051 58 H CA 0.830 56.947 56.048 0.116 0.000 1.280 58 H CB 0.073 29.869 29.762 0.057 0.000 1.380 58 H HN 0.137 nan 8.280 nan 0.000 0.566 59 A N 1.354 124.332 122.820 0.263 0.000 2.308 59 A HA 0.293 4.613 4.320 -0.000 0.000 0.217 59 A C 0.915 178.579 177.584 0.134 0.000 1.216 59 A CA -0.422 51.786 52.037 0.286 0.000 0.864 59 A CB 0.107 19.336 19.000 0.381 0.000 0.902 59 A HN 0.245 nan 8.150 nan 0.000 0.499 60 I N 0.751 121.309 120.570 -0.020 0.000 2.385 60 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 60 I C 1.493 177.524 176.117 -0.145 0.000 0.988 60 I CA -0.072 61.087 61.300 -0.235 0.000 1.265 60 I CB 2.044 39.807 38.000 -0.394 0.000 1.388 60 I HN 0.328 nan 8.210 nan 0.000 0.480 61 S N 2.685 118.295 115.700 -0.150 0.000 2.510 61 S HA 0.213 4.683 4.470 -0.000 0.000 0.230 61 S C 0.615 175.148 174.600 -0.113 0.000 1.066 61 S CA 0.105 58.261 58.200 -0.073 0.000 0.941 61 S CB 0.436 63.630 63.200 -0.010 0.000 0.829 61 S HN 0.657 nan 8.310 nan 0.000 0.530 62 T N 0.756 115.219 114.554 -0.151 0.000 2.894 62 T HA 0.556 4.905 4.350 -0.000 0.000 0.309 62 T C -2.071 172.540 174.700 -0.148 0.000 1.208 62 T CA -0.543 61.494 62.100 -0.105 0.000 1.016 62 T CB 1.380 70.199 68.868 -0.080 0.000 1.192 62 T HN 0.237 nan 8.240 nan 0.000 0.491 63 Y N 0.893 121.237 120.300 0.074 0.000 2.335 63 Y HA 0.576 5.126 4.550 -0.000 0.000 0.338 63 Y C 0.724 176.667 175.900 0.071 0.000 0.977 63 Y CA -0.689 57.449 58.100 0.064 0.000 1.114 63 Y CB 1.756 40.304 38.460 0.145 0.000 1.182 63 Y HN 0.498 nan 8.280 nan 0.000 0.463 64 T N 4.091 118.758 114.554 0.188 0.000 2.829 64 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 64 T C -0.744 173.973 174.700 0.029 0.000 0.999 64 T CA -0.757 61.423 62.100 0.135 0.000 0.983 64 T CB 1.143 70.130 68.868 0.198 0.000 0.968 64 T HN 0.485 nan 8.240 nan 0.000 0.446 65 V N 0.810 120.743 119.914 0.032 0.000 2.876 65 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 65 V C -0.496 175.613 176.094 0.026 0.000 1.085 65 V CA -1.078 61.210 62.300 -0.019 0.000 0.945 65 V CB 2.089 33.908 31.823 -0.007 0.000 1.017 65 V HN 0.893 nan 8.190 nan 0.000 0.428 66 E N 0.000 120.208 120.200 0.013 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 66 E CA 0.000 56.413 56.400 0.022 0.000 0.976 66 E CB 0.000 29.711 29.700 0.018 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440