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_Y DATA FIRST_RESID 6 DATA SEQUENCE NIQDKALENF KANQTEVTVF FLNGFQMKGV IEEYDKYVVS LNSQGKQHLI DATA SEQUENCE YKHAISTYTV 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 53.027 53.050 -0.039 0.000 0.885 6 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 7 I N 0.635 121.170 120.570 -0.060 0.000 2.163 7 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 7 I C 2.826 178.865 176.117 -0.131 0.000 1.085 7 I CA 2.136 63.386 61.300 -0.083 0.000 1.347 7 I CB -0.562 37.404 38.000 -0.056 0.000 1.044 7 I HN 0.639 nan 8.210 nan 0.000 0.408 8 Q N 0.630 120.359 119.800 -0.117 0.000 2.167 8 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 8 Q C 1.354 177.189 176.000 -0.275 0.000 0.970 8 Q CA 1.622 57.313 55.803 -0.187 0.000 0.855 8 Q CB -0.271 28.406 28.738 -0.102 0.000 0.911 8 Q HN 0.412 nan 8.270 nan 0.000 0.438 9 D N 1.443 121.737 120.400 -0.177 0.000 2.117 9 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 9 D C 1.707 177.889 176.300 -0.196 0.000 0.982 9 D CA 1.379 55.290 54.000 -0.150 0.000 0.828 9 D CB -0.113 40.670 40.800 -0.029 0.000 0.967 9 D HN 0.365 nan 8.370 nan 0.000 0.464 10 K N 0.673 120.964 120.400 -0.181 0.000 2.057 10 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 10 K C 1.981 178.384 176.600 -0.329 0.000 1.049 10 K CA 1.298 57.470 56.287 -0.191 0.000 0.931 10 K CB -0.008 32.404 32.500 -0.147 0.000 0.714 10 K HN 0.025 nan 8.250 nan 0.000 0.440 11 A N 0.781 123.332 122.820 -0.447 0.000 1.873 11 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 11 A C 1.978 178.876 177.584 -1.142 0.000 1.186 11 A CA 1.142 52.707 52.037 -0.786 0.000 0.616 11 A CB -0.518 18.061 19.000 -0.701 0.000 0.823 11 A HN 0.258 nan 8.150 nan 0.000 0.442 12 L N -0.252 120.444 121.223 -0.879 0.000 2.083 12 L HA -0.118 4.221 4.340 -0.000 0.000 0.209 12 L C 2.406 178.934 176.870 -0.569 0.000 1.083 12 L CA 2.046 56.368 54.840 -0.863 0.000 0.752 12 L CB -0.786 40.499 42.059 -1.290 0.000 0.899 12 L HN 0.445 nan 8.230 nan 0.000 0.433 13 E N -0.062 119.910 120.200 -0.381 0.000 2.077 13 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 13 E C 2.070 178.624 176.600 -0.076 0.000 0.989 13 E CA 1.248 57.630 56.400 -0.031 0.000 0.800 13 E CB -0.367 29.340 29.700 0.011 0.000 0.746 13 E HN 0.408 nan 8.360 nan 0.000 0.452 14 N N -0.396 118.169 118.700 -0.224 0.000 2.142 14 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 14 N C 1.615 177.123 175.510 -0.002 0.000 1.023 14 N CA 1.130 54.088 53.050 -0.154 0.000 0.852 14 N CB -0.281 38.056 38.487 -0.250 0.000 0.998 14 N HN 0.121 nan 8.380 nan 0.000 0.424 15 F N 1.857 121.755 119.950 -0.085 0.000 2.171 15 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 15 F C 2.545 178.332 175.800 -0.022 0.000 1.090 15 F CA 0.683 58.643 58.000 -0.067 0.000 1.293 15 F CB -0.822 38.106 39.000 -0.120 0.000 1.013 15 F HN 0.122 nan 8.300 nan 0.000 0.486 16 K N 0.758 121.272 120.400 0.189 0.000 2.031 16 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 16 K C 2.275 178.942 176.600 0.112 0.000 1.049 16 K CA 1.187 57.572 56.287 0.162 0.000 0.939 16 K CB -0.363 32.271 32.500 0.222 0.000 0.717 16 K HN 0.154 nan 8.250 nan 0.000 0.438 17 A N 1.514 124.387 122.820 0.090 0.000 1.917 17 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 17 A C 1.566 179.184 177.584 0.057 0.000 1.182 17 A CA 2.110 54.183 52.037 0.060 0.000 0.633 17 A CB -0.642 18.381 19.000 0.039 0.000 0.819 17 A HN 0.527 nan 8.150 nan 0.000 0.448 18 N N -0.599 118.144 118.700 0.073 0.000 2.336 18 N HA 0.136 4.876 4.740 -0.000 0.000 0.189 18 N C -0.288 175.260 175.510 0.063 0.000 1.113 18 N CA 0.321 53.411 53.050 0.066 0.000 0.858 18 N CB 0.065 38.598 38.487 0.077 0.000 0.970 18 N HN 0.496 nan 8.380 nan 0.000 0.471 19 Q N -0.181 119.662 119.800 0.072 0.000 2.457 19 Q HA -0.201 4.139 4.340 -0.000 0.000 0.283 19 Q C -0.380 175.644 176.000 0.040 0.000 1.234 19 Q CA 0.785 56.622 55.803 0.057 0.000 0.877 19 Q CB -2.272 26.490 28.738 0.041 0.000 1.250 19 Q HN 0.436 nan 8.270 nan 0.000 0.481 20 T N -1.457 113.125 114.554 0.048 0.000 2.907 20 T HA 0.255 4.605 4.350 -0.000 0.000 0.298 20 T C 0.096 174.754 174.700 -0.071 0.000 1.017 20 T CA -0.512 61.584 62.100 -0.006 0.000 1.118 20 T CB 1.327 70.204 68.868 0.015 0.000 0.948 20 T HN 0.239 nan 8.240 nan 0.000 0.531 21 E N 2.996 123.152 120.200 -0.073 0.000 2.159 21 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 21 E C -0.936 175.571 176.600 -0.155 0.000 1.138 21 E CA -0.103 56.248 56.400 -0.082 0.000 0.915 21 E CB -0.048 29.621 29.700 -0.051 0.000 1.028 21 E HN 0.522 nan 8.360 nan 0.000 0.423 22 V N 4.329 124.133 119.914 -0.182 0.000 2.581 22 V HA 0.380 4.499 4.120 -0.000 0.000 0.303 22 V C 0.096 176.113 176.094 -0.129 0.000 1.041 22 V CA -0.786 61.358 62.300 -0.260 0.000 0.907 22 V CB 2.288 33.884 31.823 -0.379 0.000 0.994 22 V HN 0.662 nan 8.190 nan 0.000 0.442 23 T N 3.860 118.360 114.554 -0.089 0.000 2.749 23 T HA 0.486 4.836 4.350 -0.000 0.000 0.287 23 T C -0.343 174.323 174.700 -0.056 0.000 0.970 23 T CA -0.225 61.828 62.100 -0.079 0.000 0.980 23 T CB 1.243 70.098 68.868 -0.022 0.000 0.924 23 T HN 0.353 nan 8.240 nan 0.000 0.456 24 V N 5.014 124.814 119.914 -0.189 0.000 2.370 24 V HA 0.457 4.576 4.120 -0.000 0.000 0.279 24 V C -0.484 175.320 176.094 -0.483 0.000 1.029 24 V CA -0.753 61.357 62.300 -0.317 0.000 0.870 24 V CB 0.530 32.103 31.823 -0.416 0.000 0.984 24 V HN 0.769 nan 8.190 nan 0.000 0.451 25 F N 4.324 124.045 119.950 -0.382 0.000 2.404 25 F HA 0.619 5.147 4.527 0.000 0.000 0.339 25 F C 0.146 175.713 175.800 -0.388 0.000 1.105 25 F CA -0.278 57.584 58.000 -0.229 0.000 1.087 25 F CB 1.206 40.143 39.000 -0.104 0.000 1.143 25 F HN 0.314 nan 8.300 nan 0.000 0.491 26 F N 2.086 122.090 119.950 0.090 0.000 2.411 26 F HA 0.317 4.844 4.527 -0.000 0.000 0.324 26 F C 1.276 177.096 175.800 0.035 0.000 1.086 26 F CA -0.687 57.328 58.000 0.026 0.000 1.028 26 F CB 0.592 39.578 39.000 -0.024 0.000 1.284 26 F HN 0.311 nan 8.300 nan 0.000 0.501 27 L N 1.042 122.384 121.223 0.199 0.000 2.127 27 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 27 L C 1.968 178.873 176.870 0.058 0.000 1.089 27 L CA 1.290 56.189 54.840 0.099 0.000 0.757 27 L CB -0.582 41.522 42.059 0.076 0.000 0.899 27 L HN 0.676 nan 8.230 nan 0.000 0.434 28 N N 0.121 118.821 118.700 -0.000 0.000 2.398 28 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 28 N C 1.279 176.811 175.510 0.038 0.000 1.122 28 N CA 0.996 53.981 53.050 -0.109 0.000 0.866 28 N CB 0.539 38.762 38.487 -0.441 0.000 0.970 28 N HN 0.303 nan 8.380 nan 0.000 0.462 29 G N -0.810 108.108 108.800 0.196 0.000 2.194 29 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 29 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 29 G C -0.241 174.965 174.900 0.510 0.000 0.987 29 G CA -0.109 45.202 45.100 0.352 0.000 0.635 29 G HN 0.223 nan 8.290 nan 0.000 0.520 30 F N 1.841 121.896 119.950 0.176 0.000 2.444 30 F HA 0.580 5.107 4.527 -0.000 0.000 0.331 30 F C 1.030 176.882 175.800 0.086 0.000 1.167 30 F CA -0.491 57.563 58.000 0.090 0.000 1.262 30 F CB 0.738 39.738 39.000 -0.001 0.000 1.196 30 F HN 0.537 nan 8.300 nan 0.000 0.583 31 Q N 1.992 121.823 119.800 0.052 0.000 2.416 31 Q HA 0.737 5.077 4.340 -0.000 0.000 0.281 31 Q C -1.516 174.399 176.000 -0.143 0.000 1.067 31 Q CA -1.134 54.478 55.803 -0.318 0.000 0.809 31 Q CB 3.124 31.212 28.738 -1.082 0.000 1.418 31 Q HN 0.745 nan 8.270 nan 0.000 0.411 32 M N 0.145 119.659 119.600 -0.143 0.000 2.378 32 M HA 0.606 5.086 4.480 -0.000 0.000 0.289 32 M C -1.819 174.391 176.300 -0.149 0.000 1.136 32 M CA -0.748 54.484 55.300 -0.113 0.000 0.917 32 M CB 3.021 35.583 32.600 -0.064 0.000 1.669 32 M HN 0.611 nan 8.290 nan 0.000 0.461 33 K N 2.174 122.503 120.400 -0.118 0.000 2.182 33 K HA 0.909 5.229 4.320 -0.000 0.000 0.262 33 K C -0.692 175.877 176.600 -0.052 0.000 0.957 33 K CA -0.339 55.895 56.287 -0.089 0.000 0.842 33 K CB 1.872 34.328 32.500 -0.074 0.000 1.099 33 K HN 1.017 nan 8.250 nan 0.000 0.438 34 G N 0.974 109.752 108.800 -0.037 0.000 2.427 34 G HA2 0.301 4.261 3.960 -0.000 0.000 0.306 34 G HA3 0.301 4.261 3.960 -0.000 0.000 0.306 34 G C -1.831 173.070 174.900 0.002 0.000 1.280 34 G CA -0.640 44.462 45.100 0.003 0.000 0.837 34 G HN 0.407 nan 8.290 nan 0.000 0.482 35 V N 0.847 120.780 119.914 0.032 0.000 2.513 35 V HA 0.449 4.569 4.120 -0.000 0.000 0.299 35 V C 0.170 176.304 176.094 0.067 0.000 1.035 35 V CA -0.589 61.731 62.300 0.034 0.000 0.889 35 V CB 1.556 33.401 31.823 0.037 0.000 0.988 35 V HN 0.566 nan 8.190 nan 0.000 0.440 36 I N 4.240 124.858 120.570 0.081 0.000 2.363 36 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 36 I C 1.156 177.354 176.117 0.135 0.000 1.075 36 I CA 0.232 61.608 61.300 0.126 0.000 1.333 36 I CB 0.602 38.694 38.000 0.154 0.000 1.415 36 I HN 0.769 nan 8.210 nan 0.000 0.502 37 E N 4.844 125.117 120.200 0.121 0.000 2.307 37 E HA 0.149 4.499 4.350 -0.000 0.000 0.195 37 E C 0.011 176.667 176.600 0.092 0.000 0.975 37 E CA 0.464 56.920 56.400 0.094 0.000 0.878 37 E CB 0.679 30.417 29.700 0.063 0.000 0.845 37 E HN 0.652 nan 8.360 nan 0.000 0.488 38 E N -0.703 119.568 120.200 0.119 0.000 2.430 38 E HA 0.397 4.747 4.350 -0.000 0.000 0.279 38 E C -1.654 175.043 176.600 0.161 0.000 1.003 38 E CA -0.810 55.623 56.400 0.055 0.000 0.801 38 E CB 2.396 32.099 29.700 0.005 0.000 1.313 38 E HN -0.010 nan 8.360 nan 0.000 0.459 39 Y N -0.567 119.745 120.300 0.021 0.000 2.687 39 Y HA 0.521 5.071 4.550 -0.000 0.000 0.338 39 Y C -1.903 174.005 175.900 0.013 0.000 1.189 39 Y CA -1.024 57.090 58.100 0.024 0.000 1.097 39 Y CB 0.848 39.320 38.460 0.020 0.000 1.342 39 Y HN 0.571 nan 8.280 nan 0.000 0.461 40 D N 0.333 120.826 120.400 0.155 0.000 3.009 40 D HA 0.227 4.867 4.640 -0.000 0.000 0.318 40 D C 0.317 176.678 176.300 0.101 0.000 1.273 40 D CA -0.554 53.487 54.000 0.069 0.000 1.001 40 D CB 0.885 41.694 40.800 0.015 0.000 1.411 40 D HN 0.661 nan 8.370 nan 0.000 0.577 41 K N -1.322 119.048 120.400 -0.049 0.000 2.152 41 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 41 K C 0.814 177.189 176.600 -0.374 0.000 1.048 41 K CA 1.515 57.632 56.287 -0.284 0.000 0.933 41 K CB -0.158 32.001 32.500 -0.568 0.000 0.721 41 K HN 0.425 nan 8.250 nan 0.000 0.447 42 Y N -0.998 119.383 120.300 0.135 0.000 2.483 42 Y HA 0.142 4.692 4.550 -0.000 0.000 0.258 42 Y C 0.493 176.492 175.900 0.164 0.000 1.083 42 Y CA -0.392 57.806 58.100 0.164 0.000 1.283 42 Y CB 0.913 39.487 38.460 0.190 0.000 1.178 42 Y HN -0.103 nan 8.280 nan 0.000 0.515 43 V N -2.461 117.601 119.914 0.247 0.000 3.102 43 V HA 0.879 4.999 4.120 -0.000 0.000 0.312 43 V C -0.985 175.201 176.094 0.153 0.000 1.135 43 V CA -1.317 61.062 62.300 0.132 0.000 1.022 43 V CB 2.264 34.092 31.823 0.007 0.000 1.056 43 V HN -0.318 nan 8.190 nan 0.000 0.436 44 V N 1.621 121.610 119.914 0.125 0.000 2.577 44 V HA 0.601 4.720 4.120 -0.000 0.000 0.303 44 V C -0.083 176.085 176.094 0.124 0.000 1.042 44 V CA -0.135 62.270 62.300 0.175 0.000 0.872 44 V CB 1.780 33.726 31.823 0.206 0.000 0.998 44 V HN 1.122 nan 8.190 nan 0.000 0.423 45 S N 4.987 120.764 115.700 0.129 0.000 2.422 45 S HA 0.719 5.189 4.470 -0.000 0.000 0.308 45 S C -0.921 173.753 174.600 0.123 0.000 1.097 45 S CA -0.372 57.888 58.200 0.099 0.000 1.099 45 S CB 0.539 63.778 63.200 0.066 0.000 0.976 45 S HN 0.593 nan 8.310 nan 0.000 0.471 46 L N 5.526 126.836 121.223 0.145 0.000 2.341 46 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 46 L C -0.509 176.481 176.870 0.201 0.000 1.005 46 L CA -0.395 54.538 54.840 0.156 0.000 0.818 46 L CB 1.803 43.947 42.059 0.142 0.000 1.259 46 L HN 0.719 nan 8.230 nan 0.000 0.418 47 N N 2.485 121.271 118.700 0.143 0.000 2.422 47 N HA 0.582 5.322 4.740 -0.000 0.000 0.266 47 N C -1.449 174.149 175.510 0.147 0.000 1.007 47 N CA -0.010 53.118 53.050 0.131 0.000 0.941 47 N CB 1.104 39.633 38.487 0.069 0.000 1.115 47 N HN 0.528 nan 8.380 nan 0.000 0.492 48 S N 2.785 118.613 115.700 0.214 0.000 2.614 48 S HA 0.207 4.677 4.470 -0.000 0.000 0.275 48 S C -1.101 173.602 174.600 0.171 0.000 1.161 48 S CA -0.493 57.812 58.200 0.175 0.000 0.969 48 S CB 0.499 63.781 63.200 0.137 0.000 1.059 48 S HN 0.728 nan 8.310 nan 0.000 0.482 49 Q N 2.712 122.564 119.800 0.086 0.000 2.439 49 Q HA -0.218 4.122 4.340 -0.000 0.000 0.325 49 Q C 0.910 176.938 176.000 0.046 0.000 1.372 49 Q CA 1.011 56.849 55.803 0.059 0.000 0.909 49 Q CB -1.852 26.921 28.738 0.058 0.000 1.167 49 Q HN 1.745 nan 8.270 nan 0.000 0.418 50 G N -0.428 108.389 108.800 0.029 0.000 2.153 50 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 50 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 50 G C -0.087 174.799 174.900 -0.023 0.000 0.994 50 G CA 0.798 45.901 45.100 0.005 0.000 0.698 50 G HN 0.337 nan 8.290 nan 0.000 0.521 51 K N -0.595 119.781 120.400 -0.040 0.000 2.477 51 K HA 0.524 4.844 4.320 -0.000 0.000 0.255 51 K C -0.564 175.878 176.600 -0.264 0.000 0.952 51 K CA -0.823 55.356 56.287 -0.179 0.000 0.826 51 K CB 2.044 34.379 32.500 -0.275 0.000 1.331 51 K HN 0.132 nan 8.250 nan 0.000 0.437 52 Q N 2.753 122.372 119.800 -0.303 0.000 2.290 52 Q HA 0.203 4.543 4.340 -0.000 0.000 0.259 52 Q C -1.241 174.549 176.000 -0.351 0.000 0.941 52 Q CA -0.527 55.154 55.803 -0.202 0.000 0.912 52 Q CB 0.900 29.581 28.738 -0.094 0.000 1.244 52 Q HN 0.622 nan 8.270 nan 0.000 0.441 53 H N 4.391 123.478 119.070 0.027 0.000 2.539 53 H HA 0.258 4.814 4.556 -0.000 0.000 0.332 53 H C -0.880 174.463 175.328 0.025 0.000 1.031 53 H CA -0.685 55.384 56.048 0.034 0.000 1.206 53 H CB 1.551 31.355 29.762 0.070 0.000 1.446 53 H HN 0.448 nan 8.280 nan 0.000 0.496 54 L N 5.395 126.665 121.223 0.078 0.000 2.255 54 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 54 L C -0.750 176.097 176.870 -0.038 0.000 1.046 54 L CA -0.221 54.617 54.840 -0.004 0.000 0.816 54 L CB -0.010 42.004 42.059 -0.076 0.000 1.197 54 L HN 0.471 nan 8.230 nan 0.000 0.427 55 I N 5.214 125.783 120.570 -0.002 0.000 2.377 55 I HA 0.246 4.415 4.170 -0.000 0.000 0.293 55 I C -0.813 175.264 176.117 -0.067 0.000 0.987 55 I CA -0.818 60.503 61.300 0.035 0.000 1.185 55 I CB 1.142 39.226 38.000 0.140 0.000 1.341 55 I HN 0.425 nan 8.210 nan 0.000 0.455 56 Y N 5.420 125.699 120.300 -0.034 0.000 2.402 56 Y HA 0.117 4.667 4.550 -0.000 0.000 0.333 56 Y C 1.422 177.218 175.900 -0.173 0.000 1.076 56 Y CA -0.125 57.836 58.100 -0.231 0.000 1.299 56 Y CB 0.712 38.674 38.460 -0.830 0.000 1.197 56 Y HN 0.478 nan 8.280 nan 0.000 0.517 57 K N 1.038 121.512 120.400 0.123 0.000 2.211 57 K HA -0.237 4.082 4.320 -0.000 0.000 0.204 57 K C 1.472 178.153 176.600 0.136 0.000 1.047 57 K CA 1.726 58.085 56.287 0.120 0.000 0.935 57 K CB -0.194 32.407 32.500 0.168 0.000 0.728 57 K HN 0.866 nan 8.250 nan 0.000 0.452 58 H N -1.074 118.119 119.070 0.205 0.000 2.518 58 H HA 0.075 4.630 4.556 -0.000 0.000 0.289 58 H C 1.392 176.784 175.328 0.107 0.000 1.051 58 H CA 1.086 57.207 56.048 0.122 0.000 1.280 58 H CB -0.167 29.636 29.762 0.069 0.000 1.380 58 H HN 0.134 nan 8.280 nan 0.000 0.566 59 A N 0.839 123.826 122.820 0.278 0.000 2.308 59 A HA 0.306 4.625 4.320 -0.000 0.000 0.217 59 A C 0.617 178.307 177.584 0.176 0.000 1.216 59 A CA -0.377 51.843 52.037 0.304 0.000 0.864 59 A CB -0.095 19.135 19.000 0.383 0.000 0.902 59 A HN 0.320 nan 8.150 nan 0.000 0.499 60 I N -0.144 120.431 120.570 0.008 0.000 2.396 60 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 60 I C 1.474 177.507 176.117 -0.141 0.000 0.999 60 I CA -0.186 60.983 61.300 -0.218 0.000 1.310 60 I CB 1.867 39.639 38.000 -0.380 0.000 1.404 60 I HN 0.212 nan 8.210 nan 0.000 0.496 61 S N 3.366 118.975 115.700 -0.153 0.000 2.452 61 S HA 0.193 4.663 4.470 -0.000 0.000 0.225 61 S C 0.609 175.134 174.600 -0.125 0.000 1.057 61 S CA 0.582 58.735 58.200 -0.077 0.000 0.949 61 S CB 0.378 63.577 63.200 -0.001 0.000 0.836 61 S HN 0.768 nan 8.310 nan 0.000 0.518 62 T N 0.452 114.900 114.554 -0.177 0.000 2.889 62 T HA 0.530 4.880 4.350 -0.000 0.000 0.315 62 T C -2.105 172.474 174.700 -0.201 0.000 1.291 62 T CA -0.464 61.551 62.100 -0.141 0.000 1.028 62 T CB 1.252 70.058 68.868 -0.104 0.000 1.235 62 T HN 0.189 nan 8.240 nan 0.000 0.491 63 Y N 1.368 121.707 120.300 0.065 0.000 2.393 63 Y HA 0.664 5.213 4.550 -0.000 0.000 0.341 63 Y C 0.900 176.839 175.900 0.065 0.000 0.988 63 Y CA -0.714 57.428 58.100 0.069 0.000 1.078 63 Y CB 2.086 40.621 38.460 0.126 0.000 1.203 63 Y HN 0.795 nan 8.280 nan 0.000 0.453 64 T N -0.056 114.609 114.554 0.185 0.000 2.896 64 T HA 0.872 5.222 4.350 -0.000 0.000 0.297 64 T C -0.830 173.856 174.700 -0.022 0.000 1.108 64 T CA -0.726 61.434 62.100 0.100 0.000 1.004 64 T CB 1.275 70.218 68.868 0.125 0.000 1.159 64 T HN 0.735 nan 8.240 nan 0.000 0.499 65 V N 0.000 119.891 119.914 -0.038 0.000 2.409 65 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 65 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 65 V CB 0.000 31.718 31.823 -0.176 0.000 1.184 65 V HN 0.000 nan 8.190 nan 0.000 0.556