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_W 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 0.000 175.474 175.510 -0.061 0.000 1.280 6 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 6 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 7 I N 1.476 122.011 120.570 -0.059 0.000 2.202 7 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 7 I C 2.322 178.365 176.117 -0.125 0.000 1.091 7 I CA 1.011 62.262 61.300 -0.081 0.000 1.368 7 I CB -0.118 37.849 38.000 -0.056 0.000 1.058 7 I HN 0.718 nan 8.210 nan 0.000 0.410 8 Q N 0.994 120.732 119.800 -0.103 0.000 2.030 8 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 8 Q C 1.743 177.610 176.000 -0.221 0.000 0.986 8 Q CA 2.123 57.841 55.803 -0.142 0.000 0.843 8 Q CB 0.030 28.726 28.738 -0.069 0.000 0.904 8 Q HN 0.432 nan 8.270 nan 0.000 0.420 9 D N 0.184 120.495 120.400 -0.147 0.000 2.144 9 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 9 D C 1.732 177.926 176.300 -0.177 0.000 0.984 9 D CA 1.151 55.073 54.000 -0.130 0.000 0.834 9 D CB -0.026 40.749 40.800 -0.041 0.000 0.955 9 D HN 0.257 nan 8.370 nan 0.000 0.465 10 K N 0.424 120.719 120.400 -0.175 0.000 2.057 10 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 10 K C 2.106 178.508 176.600 -0.331 0.000 1.050 10 K CA 1.050 57.222 56.287 -0.191 0.000 0.935 10 K CB -0.023 32.388 32.500 -0.148 0.000 0.715 10 K HN 0.022 nan 8.250 nan 0.000 0.439 11 A N 1.358 123.910 122.820 -0.447 0.000 1.898 11 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 11 A C 2.099 178.993 177.584 -1.150 0.000 1.181 11 A CA 1.141 52.691 52.037 -0.812 0.000 0.620 11 A CB -0.595 17.951 19.000 -0.758 0.000 0.819 11 A HN 0.144 nan 8.150 nan 0.000 0.442 12 L N -0.655 120.066 121.223 -0.837 0.000 2.083 12 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 12 L C 2.664 179.219 176.870 -0.526 0.000 1.083 12 L CA 1.783 56.123 54.840 -0.832 0.000 0.752 12 L CB -0.489 40.796 42.059 -1.290 0.000 0.899 12 L HN 0.644 nan 8.230 nan 0.000 0.433 13 E N 0.644 120.654 120.200 -0.317 0.000 2.051 13 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 13 E C 1.956 178.511 176.600 -0.074 0.000 0.991 13 E CA 1.611 57.992 56.400 -0.033 0.000 0.799 13 E CB -0.107 29.577 29.700 -0.027 0.000 0.748 13 E HN 0.501 nan 8.360 nan 0.000 0.449 14 N N -0.972 117.598 118.700 -0.216 0.000 2.084 14 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 14 N C 1.769 177.272 175.510 -0.013 0.000 1.030 14 N CA 1.076 54.034 53.050 -0.154 0.000 0.849 14 N CB -0.113 38.216 38.487 -0.264 0.000 1.012 14 N HN 0.093 nan 8.380 nan 0.000 0.423 15 F N 1.801 121.695 119.950 -0.093 0.000 2.126 15 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 15 F C 2.593 178.380 175.800 -0.022 0.000 1.096 15 F CA 0.957 58.911 58.000 -0.076 0.000 1.255 15 F CB -0.973 37.940 39.000 -0.145 0.000 0.997 15 F HN 0.084 nan 8.300 nan 0.000 0.479 16 K N 0.355 120.874 120.400 0.197 0.000 2.025 16 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 16 K C 2.256 178.927 176.600 0.119 0.000 1.049 16 K CA 1.198 57.593 56.287 0.179 0.000 0.933 16 K CB -0.298 32.367 32.500 0.274 0.000 0.714 16 K HN 0.131 nan 8.250 nan 0.000 0.438 17 A N 1.388 124.264 122.820 0.093 0.000 1.972 17 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 17 A C 1.467 179.083 177.584 0.054 0.000 1.169 17 A CA 1.486 53.559 52.037 0.060 0.000 0.635 17 A CB -0.334 18.689 19.000 0.038 0.000 0.810 17 A HN 0.429 nan 8.150 nan 0.000 0.446 18 N N -0.513 118.228 118.700 0.068 0.000 2.270 18 N HA 0.052 4.792 4.740 -0.000 0.000 0.198 18 N C -0.506 175.041 175.510 0.061 0.000 1.117 18 N CA 0.227 53.314 53.050 0.061 0.000 0.845 18 N CB 0.267 38.792 38.487 0.065 0.000 0.980 18 N HN 0.528 nan 8.380 nan 0.000 0.486 19 Q N 0.280 120.122 119.800 0.069 0.000 2.457 19 Q HA -0.136 4.204 4.340 -0.000 0.000 0.283 19 Q C -0.752 175.273 176.000 0.042 0.000 1.234 19 Q CA 0.487 56.323 55.803 0.055 0.000 0.877 19 Q CB -1.884 26.878 28.738 0.039 0.000 1.250 19 Q HN 0.250 nan 8.270 nan 0.000 0.481 20 T N 0.774 115.362 114.554 0.056 0.000 2.916 20 T HA 0.146 4.496 4.350 -0.000 0.000 0.303 20 T C 0.309 174.981 174.700 -0.047 0.000 1.025 20 T CA -0.238 61.873 62.100 0.020 0.000 1.142 20 T CB 0.984 69.889 68.868 0.062 0.000 0.947 20 T HN 0.189 nan 8.240 nan 0.000 0.544 21 E N 2.647 122.816 120.200 -0.051 0.000 2.180 21 E HA 0.346 4.696 4.350 -0.000 0.000 0.283 21 E C -1.052 175.469 176.600 -0.132 0.000 1.061 21 E CA -0.217 56.144 56.400 -0.065 0.000 0.861 21 E CB 0.239 29.918 29.700 -0.034 0.000 1.056 21 E HN 0.330 nan 8.360 nan 0.000 0.407 22 V N 4.231 124.041 119.914 -0.173 0.000 2.628 22 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 22 V C -0.094 175.921 176.094 -0.132 0.000 1.045 22 V CA -0.832 61.316 62.300 -0.254 0.000 0.905 22 V CB 2.364 33.927 31.823 -0.434 0.000 0.997 22 V HN 0.718 nan 8.190 nan 0.000 0.436 23 T N 3.631 118.129 114.554 -0.093 0.000 2.767 23 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 23 T C -0.379 174.269 174.700 -0.086 0.000 0.973 23 T CA -0.259 61.784 62.100 -0.094 0.000 0.996 23 T CB 1.334 70.173 68.868 -0.048 0.000 0.927 23 T HN 0.354 nan 8.240 nan 0.000 0.456 24 V N 4.685 124.471 119.914 -0.213 0.000 2.398 24 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 24 V C -0.606 175.204 176.094 -0.474 0.000 1.026 24 V CA -0.764 61.330 62.300 -0.344 0.000 0.868 24 V CB 0.772 32.326 31.823 -0.448 0.000 0.982 24 V HN 0.770 nan 8.190 nan 0.000 0.443 25 F N 4.058 123.775 119.950 -0.389 0.000 2.443 25 F HA 0.649 5.176 4.527 0.000 0.000 0.335 25 F C 0.053 175.622 175.800 -0.385 0.000 1.104 25 F CA -0.336 57.532 58.000 -0.220 0.000 1.013 25 F CB 1.413 40.350 39.000 -0.105 0.000 1.136 25 F HN 0.313 nan 8.300 nan 0.000 0.470 26 F N 2.152 122.161 119.950 0.099 0.000 2.410 26 F HA 0.334 4.861 4.527 0.000 0.000 0.324 26 F C 1.290 177.112 175.800 0.037 0.000 1.093 26 F CA -0.658 57.359 58.000 0.027 0.000 1.028 26 F CB 0.619 39.606 39.000 -0.022 0.000 1.309 26 F HN 0.309 nan 8.300 nan 0.000 0.499 27 L N 1.001 122.344 121.223 0.199 0.000 2.127 27 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 27 L C 1.932 178.837 176.870 0.058 0.000 1.089 27 L CA 1.329 56.227 54.840 0.097 0.000 0.757 27 L CB -0.579 41.525 42.059 0.075 0.000 0.899 27 L HN 0.669 nan 8.230 nan 0.000 0.434 28 N N 0.186 118.890 118.700 0.005 0.000 2.398 28 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 28 N C 1.254 176.771 175.510 0.011 0.000 1.122 28 N CA 0.950 53.934 53.050 -0.109 0.000 0.866 28 N CB 0.484 38.730 38.487 -0.401 0.000 0.970 28 N HN 0.314 nan 8.380 nan 0.000 0.462 29 G N -0.806 108.103 108.800 0.181 0.000 2.195 29 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 29 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 29 G C -0.186 175.023 174.900 0.515 0.000 0.984 29 G CA -0.031 45.273 45.100 0.340 0.000 0.633 29 G HN 0.238 nan 8.290 nan 0.000 0.525 30 F N 1.646 121.704 119.950 0.179 0.000 2.440 30 F HA 0.599 5.126 4.527 -0.000 0.000 0.323 30 F C 1.023 176.869 175.800 0.076 0.000 1.192 30 F CA -0.508 57.543 58.000 0.085 0.000 1.252 30 F CB 0.648 39.640 39.000 -0.014 0.000 1.214 30 F HN 0.544 nan 8.300 nan 0.000 0.578 31 Q N 1.427 121.267 119.800 0.067 0.000 2.416 31 Q HA 0.686 5.026 4.340 -0.000 0.000 0.281 31 Q C -1.756 174.165 176.000 -0.132 0.000 1.067 31 Q CA -0.987 54.647 55.803 -0.281 0.000 0.809 31 Q CB 3.371 31.511 28.738 -0.996 0.000 1.418 31 Q HN 0.783 nan 8.270 nan 0.000 0.411 32 M N 1.484 121.005 119.600 -0.132 0.000 2.484 32 M HA 0.517 4.997 4.480 -0.000 0.000 0.289 32 M C -2.106 174.124 176.300 -0.117 0.000 1.206 32 M CA -0.570 54.677 55.300 -0.088 0.000 0.892 32 M CB 2.871 35.441 32.600 -0.049 0.000 1.712 32 M HN 0.803 nan 8.290 nan 0.000 0.462 33 K N 1.960 122.316 120.400 -0.073 0.000 2.259 33 K HA 0.888 5.207 4.320 -0.000 0.000 0.252 33 K C -0.779 175.816 176.600 -0.008 0.000 0.936 33 K CA -0.405 55.848 56.287 -0.058 0.000 0.810 33 K CB 2.215 34.683 32.500 -0.054 0.000 1.143 33 K HN 0.902 nan 8.250 nan 0.000 0.427 34 G N 0.672 109.465 108.800 -0.011 0.000 2.341 34 G HA2 0.283 4.243 3.960 -0.000 0.000 0.299 34 G HA3 0.283 4.243 3.960 -0.000 0.000 0.299 34 G C -1.864 173.039 174.900 0.005 0.000 1.274 34 G CA -0.661 44.453 45.100 0.023 0.000 0.853 34 G HN 0.397 nan 8.290 nan 0.000 0.493 35 V N 0.845 120.777 119.914 0.029 0.000 2.459 35 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 35 V C 0.188 176.316 176.094 0.058 0.000 1.029 35 V CA -0.551 61.765 62.300 0.027 0.000 0.874 35 V CB 1.479 33.321 31.823 0.032 0.000 0.985 35 V HN 0.570 nan 8.190 nan 0.000 0.438 36 I N 4.207 124.819 120.570 0.070 0.000 2.363 36 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 36 I C 1.147 177.346 176.117 0.136 0.000 1.075 36 I CA 0.279 61.652 61.300 0.121 0.000 1.333 36 I CB 0.732 38.821 38.000 0.148 0.000 1.415 36 I HN 0.765 nan 8.210 nan 0.000 0.502 37 E N 4.557 124.829 120.200 0.119 0.000 2.216 37 E HA 0.092 4.442 4.350 -0.000 0.000 0.192 37 E C -0.062 176.594 176.600 0.092 0.000 0.973 37 E CA 0.484 56.940 56.400 0.092 0.000 0.851 37 E CB 0.559 30.293 29.700 0.058 0.000 0.804 37 E HN 0.564 nan 8.360 nan 0.000 0.477 38 E N -0.514 119.756 120.200 0.117 0.000 2.412 38 E HA 0.327 4.677 4.350 -0.000 0.000 0.279 38 E C -1.327 175.364 176.600 0.152 0.000 0.984 38 E CA -0.752 55.677 56.400 0.049 0.000 0.788 38 E CB 1.941 31.632 29.700 -0.015 0.000 1.277 38 E HN 0.036 nan 8.360 nan 0.000 0.455 39 Y N -1.134 119.179 120.300 0.020 0.000 2.641 39 Y HA 0.617 5.167 4.550 -0.000 0.000 0.333 39 Y C -1.357 174.547 175.900 0.007 0.000 1.174 39 Y CA -1.035 57.079 58.100 0.023 0.000 1.057 39 Y CB 1.071 39.547 38.460 0.028 0.000 1.322 39 Y HN 0.490 nan 8.280 nan 0.000 0.457 40 D N 0.059 120.538 120.400 0.132 0.000 3.076 40 D HA 0.234 4.874 4.640 -0.000 0.000 0.301 40 D C 0.304 176.638 176.300 0.057 0.000 1.260 40 D CA -0.718 53.306 54.000 0.039 0.000 1.027 40 D CB 0.887 41.681 40.800 -0.009 0.000 1.370 40 D HN 0.631 nan 8.370 nan 0.000 0.602 41 K N -1.466 118.860 120.400 -0.123 0.000 2.283 41 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 41 K C 0.600 176.938 176.600 -0.436 0.000 1.048 41 K CA 1.293 57.366 56.287 -0.357 0.000 0.948 41 K CB -0.092 32.008 32.500 -0.668 0.000 0.742 41 K HN 0.402 nan 8.250 nan 0.000 0.458 42 Y N -0.995 119.385 120.300 0.134 0.000 2.467 42 Y HA 0.145 4.696 4.550 0.000 0.000 0.259 42 Y C 0.435 176.427 175.900 0.152 0.000 1.084 42 Y CA -0.545 57.651 58.100 0.159 0.000 1.275 42 Y CB 0.916 39.488 38.460 0.186 0.000 1.208 42 Y HN -0.116 nan 8.280 nan 0.000 0.511 43 V N -2.594 117.454 119.914 0.224 0.000 3.130 43 V HA 0.878 4.998 4.120 -0.000 0.000 0.310 43 V C -0.953 175.223 176.094 0.138 0.000 1.158 43 V CA -1.337 61.031 62.300 0.113 0.000 1.029 43 V CB 2.237 34.050 31.823 -0.017 0.000 1.057 43 V HN -0.327 nan 8.190 nan 0.000 0.436 44 V N 1.467 121.449 119.914 0.113 0.000 2.638 44 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 44 V C -0.049 176.117 176.094 0.120 0.000 1.052 44 V CA -0.145 62.256 62.300 0.168 0.000 0.885 44 V CB 1.873 33.815 31.823 0.198 0.000 0.999 44 V HN 1.119 nan 8.190 nan 0.000 0.424 45 S N 4.965 120.741 115.700 0.126 0.000 2.420 45 S HA 0.668 5.138 4.470 -0.000 0.000 0.313 45 S C -0.919 173.750 174.600 0.116 0.000 1.079 45 S CA -0.390 57.867 58.200 0.095 0.000 1.104 45 S CB 0.432 63.671 63.200 0.065 0.000 0.969 45 S HN 0.580 nan 8.310 nan 0.000 0.471 46 L N 5.780 127.084 121.223 0.135 0.000 2.305 46 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 46 L C -0.500 176.458 176.870 0.147 0.000 1.013 46 L CA -0.382 54.546 54.840 0.146 0.000 0.819 46 L CB 1.570 43.730 42.059 0.168 0.000 1.227 46 L HN 0.683 nan 8.230 nan 0.000 0.417 47 N N 3.035 121.792 118.700 0.096 0.000 2.414 47 N HA 0.407 5.147 4.740 -0.000 0.000 0.256 47 N C -1.101 174.456 175.510 0.078 0.000 1.029 47 N CA -0.020 53.065 53.050 0.058 0.000 0.948 47 N CB 0.960 39.467 38.487 0.033 0.000 1.102 47 N HN 0.642 nan 8.380 nan 0.000 0.496 48 S N 1.858 117.608 115.700 0.084 0.000 2.739 48 S HA 0.207 4.677 4.470 -0.000 0.000 0.306 48 S C 0.976 175.600 174.600 0.040 0.000 1.115 48 S CA -0.711 57.550 58.200 0.103 0.000 0.985 48 S CB 1.486 64.833 63.200 0.246 0.000 1.133 48 S HN 0.699 nan 8.310 nan 0.000 0.541 49 Q N 1.326 121.149 119.800 0.039 0.000 2.009 49 Q HA -0.234 4.106 4.340 -0.000 0.000 0.270 49 Q C 1.059 177.058 176.000 -0.001 0.000 1.071 49 Q CA 2.536 58.349 55.803 0.016 0.000 0.910 49 Q CB -1.439 27.308 28.738 0.016 0.000 1.015 49 Q HN 0.856 nan 8.270 nan 0.000 0.451 50 G N 0.817 109.610 108.800 -0.010 0.000 4.044 50 G HA2 0.450 4.410 3.960 -0.000 0.000 0.297 50 G HA3 0.450 4.410 3.960 -0.000 0.000 0.297 50 G C -0.326 174.536 174.900 -0.063 0.000 1.101 50 G CA -0.479 44.604 45.100 -0.028 0.000 0.884 50 G HN 0.196 nan 8.290 nan 0.000 0.538 51 K N -0.439 119.897 120.400 -0.106 0.000 2.536 51 K HA 0.458 4.778 4.320 -0.000 0.000 0.269 51 K C -1.538 174.873 176.600 -0.315 0.000 0.965 51 K CA -0.910 55.241 56.287 -0.226 0.000 0.860 51 K CB 2.254 34.561 32.500 -0.322 0.000 1.423 51 K HN 0.044 nan 8.250 nan 0.000 0.438 52 Q N 1.806 121.415 119.800 -0.318 0.000 2.316 52 Q HA 0.290 4.630 4.340 -0.000 0.000 0.264 52 Q C -1.517 174.303 176.000 -0.300 0.000 0.987 52 Q CA -0.428 55.241 55.803 -0.224 0.000 0.852 52 Q CB 0.982 29.662 28.738 -0.097 0.000 1.287 52 Q HN 0.485 nan 8.270 nan 0.000 0.448 53 H N 3.957 123.039 119.070 0.021 0.000 2.539 53 H HA 0.346 4.902 4.556 -0.000 0.000 0.332 53 H C -1.150 174.188 175.328 0.018 0.000 1.031 53 H CA -0.748 55.316 56.048 0.027 0.000 1.206 53 H CB 1.524 31.324 29.762 0.062 0.000 1.446 53 H HN 0.467 nan 8.280 nan 0.000 0.496 54 L N 5.409 126.690 121.223 0.096 0.000 2.264 54 L HA 0.379 4.719 4.340 -0.000 0.000 0.287 54 L C -0.714 176.128 176.870 -0.046 0.000 1.039 54 L CA -0.228 54.613 54.840 0.001 0.000 0.829 54 L CB -0.022 41.997 42.059 -0.067 0.000 1.211 54 L HN 0.465 nan 8.230 nan 0.000 0.427 55 I N 4.911 125.474 120.570 -0.011 0.000 2.412 55 I HA 0.239 4.409 4.170 -0.000 0.000 0.296 55 I C -0.792 175.272 176.117 -0.089 0.000 0.987 55 I CA -0.845 60.467 61.300 0.020 0.000 1.180 55 I CB 1.113 39.191 38.000 0.131 0.000 1.340 55 I HN 0.411 nan 8.210 nan 0.000 0.455 56 Y N 5.395 125.674 120.300 -0.034 0.000 2.402 56 Y HA 0.120 4.669 4.550 -0.000 0.000 0.333 56 Y C 1.427 177.218 175.900 -0.181 0.000 1.076 56 Y CA -0.146 57.811 58.100 -0.238 0.000 1.299 56 Y CB 0.703 38.675 38.460 -0.813 0.000 1.197 56 Y HN 0.480 nan 8.280 nan 0.000 0.517 57 K N 1.097 121.562 120.400 0.108 0.000 2.211 57 K HA -0.252 4.068 4.320 -0.000 0.000 0.204 57 K C 1.528 178.207 176.600 0.131 0.000 1.047 57 K CA 1.827 58.183 56.287 0.115 0.000 0.935 57 K CB -0.205 32.400 32.500 0.175 0.000 0.728 57 K HN 0.873 nan 8.250 nan 0.000 0.452 58 H N -0.903 118.289 119.070 0.203 0.000 2.518 58 H HA 0.052 4.608 4.556 -0.000 0.000 0.289 58 H C 1.419 176.808 175.328 0.102 0.000 1.051 58 H CA 1.153 57.273 56.048 0.120 0.000 1.280 58 H CB -0.217 29.582 29.762 0.062 0.000 1.380 58 H HN 0.145 nan 8.280 nan 0.000 0.566 59 A N 0.816 123.813 122.820 0.295 0.000 2.308 59 A HA 0.304 4.624 4.320 -0.000 0.000 0.217 59 A C 0.691 178.376 177.584 0.169 0.000 1.216 59 A CA -0.372 51.851 52.037 0.309 0.000 0.864 59 A CB -0.083 19.157 19.000 0.400 0.000 0.902 59 A HN 0.316 nan 8.150 nan 0.000 0.499 60 I N -0.066 120.499 120.570 -0.009 0.000 2.428 60 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 60 I C 1.512 177.536 176.117 -0.156 0.000 1.019 60 I CA -0.152 60.997 61.300 -0.252 0.000 1.351 60 I CB 1.841 39.602 38.000 -0.399 0.000 1.412 60 I HN 0.226 nan 8.210 nan 0.000 0.513 61 S N 3.407 119.007 115.700 -0.166 0.000 2.452 61 S HA 0.181 4.651 4.470 -0.000 0.000 0.225 61 S C 0.633 175.159 174.600 -0.122 0.000 1.057 61 S CA 0.566 58.717 58.200 -0.082 0.000 0.949 61 S CB 0.386 63.578 63.200 -0.013 0.000 0.836 61 S HN 0.755 nan 8.310 nan 0.000 0.518 62 T N 0.630 115.083 114.554 -0.169 0.000 2.894 62 T HA 0.553 4.903 4.350 -0.000 0.000 0.309 62 T C -2.055 172.531 174.700 -0.190 0.000 1.208 62 T CA -0.429 61.597 62.100 -0.124 0.000 1.016 62 T CB 1.327 70.142 68.868 -0.089 0.000 1.192 62 T HN 0.209 nan 8.240 nan 0.000 0.491 63 Y N 0.541 120.874 120.300 0.056 0.000 2.364 63 Y HA 0.687 5.237 4.550 0.000 0.000 0.340 63 Y C 0.676 176.605 175.900 0.049 0.000 0.975 63 Y CA -0.672 57.450 58.100 0.037 0.000 1.089 63 Y CB 2.316 40.826 38.460 0.084 0.000 1.192 63 Y HN 0.567 nan 8.280 nan 0.000 0.454 64 T N 2.573 117.230 114.554 0.171 0.000 2.906 64 T HA 0.769 5.119 4.350 -0.000 0.000 0.295 64 T C -1.594 173.111 174.700 0.010 0.000 1.061 64 T CA -0.530 61.638 62.100 0.114 0.000 1.000 64 T CB 1.109 70.065 68.868 0.148 0.000 1.103 64 T HN 0.371 nan 8.240 nan 0.000 0.486 65 V N 3.724 123.644 119.914 0.011 0.000 2.735 65 V HA 0.524 4.644 4.120 -0.000 0.000 0.310 65 V C -0.082 176.019 176.094 0.013 0.000 1.061 65 V CA -0.987 61.294 62.300 -0.033 0.000 0.913 65 V CB 2.106 33.912 31.823 -0.029 0.000 1.005 65 V HN 0.861 nan 8.190 nan 0.000 0.428 66 E N 0.000 120.202 120.200 0.004 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 66 E CA 0.000 56.409 56.400 0.015 0.000 0.976 66 E CB 0.000 29.705 29.700 0.009 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440