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 1kq2_1_A 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 0.000 175.485 175.510 -0.041 0.000 1.280 6 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 6 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 7 I N 1.029 121.573 120.570 -0.045 0.000 2.716 7 I HA -0.087 4.084 4.170 0.001 0.000 0.259 7 I C 2.248 178.306 176.117 -0.098 0.000 1.172 7 I CA 0.396 61.656 61.300 -0.067 0.000 1.478 7 I CB 0.030 38.000 38.000 -0.050 0.000 1.104 7 I HN 0.644 nan 8.210 nan 0.000 0.439 8 Q N 1.480 121.232 119.800 -0.080 0.000 2.096 8 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 8 Q C 1.447 177.325 176.000 -0.204 0.000 0.982 8 Q CA 2.143 57.879 55.803 -0.112 0.000 0.850 8 Q CB 0.124 28.825 28.738 -0.061 0.000 0.901 8 Q HN 0.421 nan 8.270 nan 0.000 0.422 9 D N 0.128 120.439 120.400 -0.148 0.000 2.137 9 D HA -0.125 4.515 4.640 0.001 0.000 0.202 9 D C 1.662 177.863 176.300 -0.165 0.000 0.970 9 D CA 1.305 55.218 54.000 -0.145 0.000 0.837 9 D CB -0.204 40.593 40.800 -0.005 0.000 0.981 9 D HN 0.293 nan 8.370 nan 0.000 0.475 10 K N 0.977 121.291 120.400 -0.144 0.000 2.113 10 K HA -0.147 4.174 4.320 0.001 0.000 0.208 10 K C 1.864 178.292 176.600 -0.287 0.000 1.047 10 K CA 1.589 57.780 56.287 -0.159 0.000 0.928 10 K CB -0.080 32.344 32.500 -0.126 0.000 0.716 10 K HN 0.051 nan 8.250 nan 0.000 0.446 11 A N 0.952 123.547 122.820 -0.377 0.000 1.897 11 A HA -0.012 4.309 4.320 0.001 0.000 0.215 11 A C 2.071 179.113 177.584 -0.903 0.000 1.181 11 A CA 1.097 52.727 52.037 -0.677 0.000 0.620 11 A CB -0.489 18.198 19.000 -0.523 0.000 0.821 11 A HN 0.335 nan 8.150 nan 0.000 0.443 12 L N -0.583 120.267 121.223 -0.622 0.000 2.465 12 L HA -0.074 4.267 4.340 0.001 0.000 0.224 12 L C 2.509 179.208 176.870 -0.285 0.000 1.145 12 L CA 0.708 55.179 54.840 -0.616 0.000 0.834 12 L CB -0.225 41.099 42.059 -1.226 0.000 0.944 12 L HN 0.453 nan 8.230 nan 0.000 0.451 13 E N 0.274 120.363 120.200 -0.185 0.000 2.075 13 E HA -0.091 4.260 4.350 0.001 0.000 0.190 13 E C 1.670 178.244 176.600 -0.043 0.000 0.969 13 E CA 0.533 56.943 56.400 0.017 0.000 0.815 13 E CB 0.133 29.842 29.700 0.016 0.000 0.776 13 E HN 0.479 nan 8.360 nan 0.000 0.457 14 N N 0.440 119.033 118.700 -0.178 0.000 2.364 14 N HA -0.121 4.620 4.740 0.001 0.000 0.183 14 N C 1.652 177.163 175.510 0.002 0.000 1.022 14 N CA 0.689 53.663 53.050 -0.128 0.000 0.883 14 N CB -0.209 38.154 38.487 -0.208 0.000 0.965 14 N HN 0.120 nan 8.380 nan 0.000 0.438 15 F N 1.647 121.560 119.950 -0.061 0.000 2.163 15 F HA 0.030 4.557 4.527 0.000 0.000 0.297 15 F C 2.416 178.204 175.800 -0.021 0.000 1.094 15 F CA 0.536 58.498 58.000 -0.062 0.000 1.290 15 F CB -0.692 38.231 39.000 -0.130 0.000 1.017 15 F HN -0.003 nan 8.300 nan 0.000 0.483 16 K N 0.577 121.096 120.400 0.198 0.000 2.007 16 K HA -0.082 4.239 4.320 0.001 0.000 0.206 16 K C 2.298 178.956 176.600 0.095 0.000 1.047 16 K CA 1.241 57.617 56.287 0.148 0.000 0.937 16 K CB -0.360 32.251 32.500 0.185 0.000 0.718 16 K HN 0.095 nan 8.250 nan 0.000 0.438 17 A N 1.634 124.499 122.820 0.075 0.000 1.917 17 A HA -0.197 4.123 4.320 0.001 0.000 0.219 17 A C 1.442 179.052 177.584 0.043 0.000 1.182 17 A CA 2.003 54.067 52.037 0.045 0.000 0.633 17 A CB -0.703 18.312 19.000 0.026 0.000 0.819 17 A HN 0.610 nan 8.150 nan 0.000 0.448 18 N N -0.480 118.254 118.700 0.057 0.000 2.270 18 N HA 0.088 4.829 4.740 0.001 0.000 0.198 18 N C -0.660 174.883 175.510 0.055 0.000 1.117 18 N CA 0.119 53.201 53.050 0.052 0.000 0.845 18 N CB 0.176 38.698 38.487 0.059 0.000 0.980 18 N HN 0.446 nan 8.380 nan 0.000 0.486 19 Q N 0.510 120.347 119.800 0.061 0.000 2.434 19 Q HA -0.144 4.197 4.340 0.001 0.000 0.299 19 Q C -0.760 175.265 176.000 0.041 0.000 1.286 19 Q CA 0.463 56.296 55.803 0.049 0.000 0.872 19 Q CB -1.946 26.811 28.738 0.032 0.000 1.193 19 Q HN 0.331 nan 8.270 nan 0.000 0.466 20 T N 0.967 115.560 114.554 0.065 0.000 2.930 20 T HA 0.136 4.487 4.350 0.001 0.000 0.306 20 T C 0.411 175.083 174.700 -0.047 0.000 1.045 20 T CA -0.117 62.003 62.100 0.032 0.000 1.134 20 T CB 0.948 69.882 68.868 0.111 0.000 0.961 20 T HN 0.215 nan 8.240 nan 0.000 0.545 21 E N 2.606 122.768 120.200 -0.063 0.000 1.996 21 E HA 0.377 4.727 4.350 0.001 0.000 0.280 21 E C -0.668 175.838 176.600 -0.156 0.000 1.092 21 E CA -0.392 55.957 56.400 -0.085 0.000 0.862 21 E CB 0.300 29.969 29.700 -0.052 0.000 1.066 21 E HN 0.384 nan 8.360 nan 0.000 0.396 22 V N 4.062 123.847 119.914 -0.215 0.000 2.732 22 V HA 0.547 4.667 4.120 0.001 0.000 0.310 22 V C -0.484 175.510 176.094 -0.167 0.000 1.053 22 V CA -0.369 61.761 62.300 -0.283 0.000 0.957 22 V CB 2.165 33.681 31.823 -0.511 0.000 1.018 22 V HN 0.745 nan 8.190 nan 0.000 0.452 23 T N 5.276 119.743 114.554 -0.144 0.000 2.749 23 T HA 0.510 4.861 4.350 0.001 0.000 0.287 23 T C -0.548 174.030 174.700 -0.202 0.000 0.970 23 T CA -0.191 61.788 62.100 -0.202 0.000 0.980 23 T CB 1.150 69.890 68.868 -0.213 0.000 0.924 23 T HN 0.555 nan 8.240 nan 0.000 0.456 24 V N 4.995 124.734 119.914 -0.292 0.000 2.350 24 V HA 0.453 4.574 4.120 0.001 0.000 0.276 24 V C -0.551 175.284 176.094 -0.433 0.000 1.028 24 V CA -0.794 61.316 62.300 -0.315 0.000 0.860 24 V CB 0.303 31.965 31.823 -0.268 0.000 0.990 24 V HN 0.750 nan 8.190 nan 0.000 0.453 25 F N 4.372 124.172 119.950 -0.251 0.000 2.420 25 F HA 0.612 5.139 4.527 0.000 0.000 0.342 25 F C 0.150 175.846 175.800 -0.173 0.000 1.113 25 F CA -0.372 57.557 58.000 -0.119 0.000 1.059 25 F CB 1.136 40.080 39.000 -0.093 0.000 1.128 25 F HN 0.306 nan 8.300 nan 0.000 0.475 26 F N 2.625 122.661 119.950 0.144 0.000 2.380 26 F HA 0.286 4.814 4.527 0.001 0.000 0.321 26 F C 1.358 177.236 175.800 0.130 0.000 1.103 26 F CA -0.609 57.468 58.000 0.128 0.000 1.067 26 F CB 0.763 39.868 39.000 0.174 0.000 1.265 26 F HN 0.343 nan 8.300 nan 0.000 0.517 27 L N 1.139 122.530 121.223 0.281 0.000 2.129 27 L HA -0.259 4.081 4.340 0.001 0.000 0.212 27 L C 1.920 178.897 176.870 0.178 0.000 1.087 27 L CA 1.242 56.190 54.840 0.179 0.000 0.757 27 L CB -0.581 41.569 42.059 0.152 0.000 0.896 27 L HN 0.669 nan 8.230 nan 0.000 0.434 28 N N 0.185 119.020 118.700 0.225 0.000 2.449 28 N HA -0.013 4.728 4.740 0.001 0.000 0.191 28 N C 1.262 176.890 175.510 0.196 0.000 1.161 28 N CA 0.922 54.072 53.050 0.166 0.000 0.863 28 N CB 0.373 38.930 38.487 0.117 0.000 0.980 28 N HN 0.315 nan 8.380 nan 0.000 0.458 29 G N -0.166 108.786 108.800 0.253 0.000 2.284 29 G HA2 -0.316 3.645 3.960 0.001 0.000 0.247 29 G HA3 -0.316 3.645 3.960 0.001 0.000 0.247 29 G C -0.089 175.015 174.900 0.340 0.000 1.012 29 G CA 0.169 45.427 45.100 0.264 0.000 0.618 29 G HN 0.500 nan 8.290 nan 0.000 0.521 30 F N 3.459 123.506 119.950 0.161 0.000 2.563 30 F HA 0.494 5.022 4.527 0.002 0.000 0.363 30 F C 0.788 176.671 175.800 0.138 0.000 1.123 30 F CA 0.681 58.730 58.000 0.082 0.000 1.307 30 F CB 0.587 39.548 39.000 -0.065 0.000 1.115 30 F HN 0.517 nan 8.300 nan 0.000 0.592 31 Q N 7.006 126.304 119.800 -0.836 0.000 2.394 31 Q HA 0.550 4.891 4.340 0.001 0.000 0.273 31 Q C -1.569 173.878 176.000 -0.923 0.000 1.089 31 Q CA -1.134 54.190 55.803 -0.799 0.000 0.812 31 Q CB 2.785 30.902 28.738 -1.036 0.000 1.353 31 Q HN 0.890 nan 8.270 nan 0.000 0.438 32 M N 1.606 120.907 119.600 -0.498 0.000 2.690 32 M HA 0.565 5.045 4.480 0.001 0.000 0.302 32 M C -1.781 174.375 176.300 -0.240 0.000 1.234 32 M CA -0.734 54.391 55.300 -0.292 0.000 0.853 32 M CB 2.714 35.308 32.600 -0.009 0.000 1.748 32 M HN 0.771 nan 8.290 nan 0.000 0.469 33 K N 1.246 121.557 120.400 -0.148 0.000 2.427 33 K HA 0.832 5.153 4.320 0.001 0.000 0.252 33 K C -1.138 175.438 176.600 -0.040 0.000 0.931 33 K CA -0.424 55.795 56.287 -0.114 0.000 0.793 33 K CB 2.183 34.611 32.500 -0.119 0.000 1.211 33 K HN 0.845 nan 8.250 nan 0.000 0.426 34 G N 0.721 109.501 108.800 -0.034 0.000 2.340 34 G HA2 0.324 4.285 3.960 0.001 0.000 0.299 34 G HA3 0.324 4.285 3.960 0.001 0.000 0.299 34 G C -2.027 172.867 174.900 -0.009 0.000 1.291 34 G CA -0.371 44.732 45.100 0.004 0.000 0.841 34 G HN 0.577 nan 8.290 nan 0.000 0.500 35 V N 0.730 120.654 119.914 0.016 0.000 2.459 35 V HA 0.685 4.805 4.120 0.001 0.000 0.295 35 V C -0.034 176.086 176.094 0.045 0.000 1.029 35 V CA -0.998 61.311 62.300 0.015 0.000 0.874 35 V CB 0.967 32.802 31.823 0.019 0.000 0.985 35 V HN 0.643 nan 8.190 nan 0.000 0.438 36 I N 6.223 126.826 120.570 0.055 0.000 2.452 36 I HA 0.233 4.404 4.170 0.001 0.000 0.287 36 I C 1.010 177.192 176.117 0.108 0.000 1.079 36 I CA 0.343 61.701 61.300 0.097 0.000 1.387 36 I CB 0.870 38.940 38.000 0.116 0.000 1.404 36 I HN 0.766 nan 8.210 nan 0.000 0.522 37 E N 4.161 124.419 120.200 0.096 0.000 2.162 37 E HA 0.094 4.445 4.350 0.001 0.000 0.193 37 E C -0.058 176.580 176.600 0.063 0.000 0.953 37 E CA 0.549 56.990 56.400 0.067 0.000 0.849 37 E CB 0.527 30.252 29.700 0.040 0.000 0.810 37 E HN 0.653 nan 8.360 nan 0.000 0.470 38 E N -1.308 118.942 120.200 0.083 0.000 2.458 38 E HA 0.427 4.777 4.350 0.001 0.000 0.278 38 E C -1.655 175.031 176.600 0.142 0.000 1.004 38 E CA -0.919 55.492 56.400 0.019 0.000 0.823 38 E CB 2.147 31.827 29.700 -0.033 0.000 1.396 38 E HN 0.051 nan 8.360 nan 0.000 0.463 39 Y N -0.807 119.494 120.300 0.001 0.000 2.598 39 Y HA 0.416 4.966 4.550 0.001 0.000 0.333 39 Y C -1.903 173.989 175.900 -0.013 0.000 1.196 39 Y CA -1.089 57.012 58.100 0.001 0.000 1.145 39 Y CB 0.479 38.940 38.460 0.002 0.000 1.349 39 Y HN 0.549 nan 8.280 nan 0.000 0.469 40 D N 1.596 122.090 120.400 0.158 0.000 2.855 40 D HA 0.336 4.977 4.640 0.001 0.000 0.231 40 D C 0.235 176.564 176.300 0.049 0.000 1.225 40 D CA -0.451 53.580 54.000 0.052 0.000 1.074 40 D CB 0.569 41.375 40.800 0.009 0.000 1.235 40 D HN 0.591 nan 8.370 nan 0.000 0.635 41 K N -0.853 119.451 120.400 -0.159 0.000 2.062 41 K HA -0.050 4.270 4.320 0.001 0.000 0.205 41 K C 2.018 178.352 176.600 -0.443 0.000 1.051 41 K CA 1.378 57.419 56.287 -0.410 0.000 0.941 41 K CB -0.215 31.797 32.500 -0.813 0.000 0.719 41 K HN 0.343 nan 8.250 nan 0.000 0.440 42 Y N 0.793 121.174 120.300 0.136 0.000 2.353 42 Y HA 0.024 4.575 4.550 0.001 0.000 0.294 42 Y C 1.513 177.499 175.900 0.143 0.000 1.135 42 Y CA -0.414 57.786 58.100 0.166 0.000 1.176 42 Y CB -0.397 38.204 38.460 0.234 0.000 1.124 42 Y HN -0.163 nan 8.280 nan 0.000 0.537 43 V N -0.607 119.438 119.914 0.219 0.000 3.302 43 V HA 0.847 4.968 4.120 0.001 0.000 0.316 43 V C -0.309 175.850 176.094 0.107 0.000 1.111 43 V CA -1.209 61.134 62.300 0.071 0.000 1.029 43 V CB 1.619 33.387 31.823 -0.093 0.000 1.170 43 V HN 0.046 nan 8.190 nan 0.000 0.452 44 V N -1.543 118.422 119.914 0.085 0.000 2.711 44 V HA 0.669 4.789 4.120 0.001 0.000 0.304 44 V C -0.342 175.817 176.094 0.108 0.000 1.097 44 V CA -0.212 62.175 62.300 0.145 0.000 0.906 44 V CB 0.907 32.833 31.823 0.171 0.000 1.015 44 V HN 1.183 nan 8.190 nan 0.000 0.427 45 S N 4.294 120.060 115.700 0.109 0.000 2.430 45 S HA 0.737 5.208 4.470 0.001 0.000 0.289 45 S C -0.676 173.986 174.600 0.103 0.000 1.143 45 S CA -0.362 57.888 58.200 0.083 0.000 1.067 45 S CB 0.498 63.728 63.200 0.051 0.000 0.964 45 S HN 0.925 nan 8.310 nan 0.000 0.485 46 L N 6.095 127.392 121.223 0.122 0.000 2.341 46 L HA 0.566 4.907 4.340 0.001 0.000 0.278 46 L C -0.362 176.584 176.870 0.126 0.000 1.005 46 L CA -0.353 54.565 54.840 0.130 0.000 0.818 46 L CB 1.680 43.833 42.059 0.157 0.000 1.259 46 L HN 0.613 nan 8.230 nan 0.000 0.418 47 N N 2.771 121.522 118.700 0.086 0.000 2.425 47 N HA 0.280 5.020 4.740 0.001 0.000 0.268 47 N C -1.575 173.985 175.510 0.084 0.000 0.991 47 N CA -0.009 53.076 53.050 0.058 0.000 0.931 47 N CB 1.524 40.027 38.487 0.027 0.000 1.130 47 N HN 0.566 nan 8.380 nan 0.000 0.493 48 S N 3.089 118.862 115.700 0.122 0.000 2.659 48 S HA 0.263 4.734 4.470 0.001 0.000 0.312 48 S C 0.255 174.908 174.600 0.089 0.000 1.114 48 S CA -0.128 58.146 58.200 0.125 0.000 1.063 48 S CB 0.496 63.823 63.200 0.211 0.000 0.996 48 S HN 0.769 nan 8.310 nan 0.000 0.478 49 Q N 3.021 122.850 119.800 0.048 0.000 2.858 49 Q HA -0.250 4.091 4.340 0.001 0.000 0.191 49 Q C 0.968 176.980 176.000 0.020 0.000 2.796 49 Q CA 1.906 57.728 55.803 0.032 0.000 0.359 49 Q CB -1.742 27.022 28.738 0.045 0.000 0.330 49 Q HN 1.141 nan 8.270 nan 0.000 0.511 50 G N 0.252 109.062 108.800 0.016 0.000 4.589 50 G HA2 0.060 4.021 3.960 0.001 0.000 0.218 50 G HA3 0.060 4.021 3.960 0.001 0.000 0.218 50 G C -0.627 174.253 174.900 -0.033 0.000 0.678 50 G CA -0.037 45.060 45.100 -0.005 0.000 0.859 50 G HN 0.228 nan 8.290 nan 0.000 0.650 51 K N 0.907 121.272 120.400 -0.059 0.000 2.270 51 K HA 0.712 5.033 4.320 0.001 0.000 0.255 51 K C -0.672 175.743 176.600 -0.308 0.000 0.936 51 K CA -0.844 55.343 56.287 -0.166 0.000 0.809 51 K CB 1.997 34.387 32.500 -0.184 0.000 1.131 51 K HN 0.075 nan 8.250 nan 0.000 0.427 52 Q N 2.554 122.184 119.800 -0.283 0.000 2.286 52 Q HA 0.180 4.521 4.340 0.001 0.000 0.257 52 Q C -0.746 175.030 176.000 -0.372 0.000 0.941 52 Q CA -0.371 55.291 55.803 -0.234 0.000 0.912 52 Q CB 0.885 29.561 28.738 -0.103 0.000 1.192 52 Q HN 0.494 nan 8.270 nan 0.000 0.410 53 H N 2.276 121.368 119.070 0.037 0.000 2.646 53 H HA 0.235 4.792 4.556 0.001 0.000 0.328 53 H C -1.018 174.331 175.328 0.035 0.000 0.998 53 H CA -0.769 55.307 56.048 0.046 0.000 1.225 53 H CB 1.396 31.209 29.762 0.085 0.000 1.457 53 H HN 0.375 nan 8.280 nan 0.000 0.505 54 L N 5.400 126.684 121.223 0.102 0.000 2.260 54 L HA 0.364 4.705 4.340 0.001 0.000 0.289 54 L C -0.612 176.247 176.870 -0.018 0.000 1.057 54 L CA -0.155 54.692 54.840 0.010 0.000 0.811 54 L CB -0.083 41.941 42.059 -0.058 0.000 1.184 54 L HN 0.456 nan 8.230 nan 0.000 0.429 55 I N 5.142 125.705 120.570 -0.011 0.000 2.433 55 I HA 0.250 4.421 4.170 0.001 0.000 0.292 55 I C -0.921 175.139 176.117 -0.095 0.000 1.001 55 I CA -0.903 60.402 61.300 0.009 0.000 1.119 55 I CB 1.258 39.325 38.000 0.113 0.000 1.289 55 I HN 0.399 nan 8.210 nan 0.000 0.438 56 Y N 5.173 125.447 120.300 -0.045 0.000 2.377 56 Y HA 0.138 4.689 4.550 0.001 0.000 0.330 56 Y C 1.468 177.218 175.900 -0.250 0.000 1.108 56 Y CA -0.161 57.790 58.100 -0.248 0.000 1.308 56 Y CB 0.811 38.827 38.460 -0.740 0.000 1.216 56 Y HN 0.492 nan 8.280 nan 0.000 0.518 57 K N 1.455 121.887 120.400 0.052 0.000 2.113 57 K HA -0.238 4.083 4.320 0.001 0.000 0.208 57 K C 1.845 178.478 176.600 0.055 0.000 1.047 57 K CA 1.801 58.120 56.287 0.053 0.000 0.928 57 K CB -0.250 32.323 32.500 0.122 0.000 0.716 57 K HN 0.867 nan 8.250 nan 0.000 0.446 58 H N -0.939 118.234 119.070 0.171 0.000 2.489 58 H HA 0.028 4.584 4.556 0.001 0.000 0.293 58 H C 1.599 176.986 175.328 0.098 0.000 1.066 58 H CA 0.886 56.997 56.048 0.105 0.000 1.305 58 H CB -0.002 29.801 29.762 0.068 0.000 1.386 58 H HN 0.167 nan 8.280 nan 0.000 0.551 59 A N 1.600 124.574 122.820 0.256 0.000 2.178 59 A HA 0.239 4.560 4.320 0.001 0.000 0.211 59 A C 1.242 178.882 177.584 0.093 0.000 1.157 59 A CA -0.255 51.970 52.037 0.313 0.000 0.780 59 A CB -0.017 19.234 19.000 0.419 0.000 0.828 59 A HN 0.272 nan 8.150 nan 0.000 0.476 60 I N -0.961 119.541 120.570 -0.113 0.000 2.499 60 I HA 0.221 4.392 4.170 0.001 0.000 0.296 60 I C 1.392 177.402 176.117 -0.179 0.000 0.992 60 I CA -0.250 60.846 61.300 -0.340 0.000 1.297 60 I CB 1.829 39.553 38.000 -0.460 0.000 1.410 60 I HN 0.180 nan 8.210 nan 0.000 0.507 61 S N 2.184 117.770 115.700 -0.190 0.000 2.655 61 S HA 0.162 4.633 4.470 0.001 0.000 0.231 61 S C 0.415 174.938 174.600 -0.127 0.000 1.044 61 S CA 0.709 58.856 58.200 -0.089 0.000 0.910 61 S CB 0.413 63.609 63.200 -0.007 0.000 0.833 61 S HN 0.851 nan 8.310 nan 0.000 0.581 62 T N -0.610 113.851 114.554 -0.154 0.000 2.889 62 T HA 0.643 4.993 4.350 0.001 0.000 0.315 62 T C -1.800 172.816 174.700 -0.141 0.000 1.291 62 T CA -0.631 61.399 62.100 -0.117 0.000 1.028 62 T CB 1.072 69.915 68.868 -0.040 0.000 1.235 62 T HN 0.117 nan 8.240 nan 0.000 0.491 63 Y N 0.644 120.988 120.300 0.074 0.000 2.360 63 Y HA 0.688 5.238 4.550 0.001 0.000 0.337 63 Y C 0.763 176.702 175.900 0.064 0.000 1.039 63 Y CA -0.389 57.738 58.100 0.044 0.000 1.109 63 Y CB 2.446 40.945 38.460 0.065 0.000 1.201 63 Y HN 0.875 nan 8.280 nan 0.000 0.458 64 T N 2.700 117.365 114.554 0.185 0.000 2.916 64 T HA 0.689 5.039 4.350 0.001 0.000 0.305 64 T C -0.894 173.816 174.700 0.018 0.000 1.119 64 T CA -0.645 61.534 62.100 0.131 0.000 1.008 64 T CB 1.750 70.739 68.868 0.203 0.000 1.129 64 T HN 0.311 nan 8.240 nan 0.000 0.480 65 V N 0.000 119.924 119.914 0.017 0.000 2.409 65 V HA 0.000 4.121 4.120 0.001 0.000 0.244 65 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 65 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 65 V HN 0.000 nan 8.190 nan 0.000 0.556