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_M 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 0.000 175.484 175.510 -0.044 0.000 1.280 6 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 6 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 7 I N 1.012 121.557 120.570 -0.041 0.000 2.252 7 I HA -0.214 3.955 4.170 -0.000 0.000 0.245 7 I C 2.255 178.320 176.117 -0.087 0.000 1.102 7 I CA 1.453 62.719 61.300 -0.057 0.000 1.385 7 I CB -0.604 37.375 38.000 -0.035 0.000 1.064 7 I HN 0.745 nan 8.210 nan 0.000 0.414 8 Q N 1.249 121.006 119.800 -0.072 0.000 1.942 8 Q HA -0.255 4.085 4.340 -0.000 0.000 0.203 8 Q C 1.821 177.705 176.000 -0.192 0.000 0.987 8 Q CA 2.334 58.072 55.803 -0.108 0.000 0.844 8 Q CB -0.007 28.699 28.738 -0.053 0.000 0.911 8 Q HN 0.350 nan 8.270 nan 0.000 0.423 9 D N 0.425 120.744 120.400 -0.135 0.000 2.158 9 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 9 D C 1.735 177.936 176.300 -0.164 0.000 0.995 9 D CA 1.925 55.844 54.000 -0.135 0.000 0.846 9 D CB -0.174 40.641 40.800 0.025 0.000 0.941 9 D HN 0.494 nan 8.370 nan 0.000 0.456 10 K N 0.141 120.455 120.400 -0.143 0.000 2.288 10 K HA 0.109 4.429 4.320 -0.000 0.000 0.201 10 K C 1.833 178.272 176.600 -0.269 0.000 1.048 10 K CA 1.157 57.351 56.287 -0.155 0.000 0.956 10 K CB 0.107 32.537 32.500 -0.116 0.000 0.746 10 K HN 0.074 nan 8.250 nan 0.000 0.461 11 A N 1.104 123.715 122.820 -0.348 0.000 1.903 11 A HA 0.064 4.384 4.320 -0.000 0.000 0.213 11 A C 1.969 179.067 177.584 -0.809 0.000 1.185 11 A CA 0.428 52.116 52.037 -0.580 0.000 0.628 11 A CB -0.272 18.466 19.000 -0.436 0.000 0.830 11 A HN 0.217 nan 8.150 nan 0.000 0.446 12 L N -0.137 120.734 121.223 -0.587 0.000 2.141 12 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 12 L C 2.267 178.879 176.870 -0.430 0.000 1.094 12 L CA 1.970 56.445 54.840 -0.609 0.000 0.763 12 L CB -0.672 40.729 42.059 -1.097 0.000 0.908 12 L HN 0.438 nan 8.230 nan 0.000 0.437 13 E N -0.681 119.338 120.200 -0.302 0.000 2.112 13 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 13 E C 1.994 178.520 176.600 -0.124 0.000 0.979 13 E CA 0.871 57.230 56.400 -0.068 0.000 0.814 13 E CB -0.095 29.600 29.700 -0.008 0.000 0.762 13 E HN 0.423 nan 8.360 nan 0.000 0.460 14 N N -0.912 117.619 118.700 -0.282 0.000 2.043 14 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 14 N C 1.370 176.771 175.510 -0.181 0.000 1.037 14 N CA 1.720 54.597 53.050 -0.288 0.000 0.851 14 N CB -0.244 37.958 38.487 -0.475 0.000 1.027 14 N HN 0.081 nan 8.380 nan 0.000 0.422 15 F N 1.184 121.076 119.950 -0.097 0.000 2.134 15 F HA -0.053 4.473 4.527 -0.000 0.000 0.299 15 F C 2.374 178.149 175.800 -0.042 0.000 1.097 15 F CA 0.998 58.951 58.000 -0.078 0.000 1.264 15 F CB -0.925 38.002 39.000 -0.122 0.000 1.001 15 F HN 0.103 nan 8.300 nan 0.000 0.479 16 K N 0.531 121.017 120.400 0.143 0.000 2.009 16 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 16 K C 2.292 178.939 176.600 0.080 0.000 1.049 16 K CA 1.473 57.831 56.287 0.119 0.000 0.929 16 K CB -0.400 32.191 32.500 0.152 0.000 0.714 16 K HN 0.194 nan 8.250 nan 0.000 0.440 17 A N 1.470 124.319 122.820 0.049 0.000 1.933 17 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 17 A C 1.437 179.040 177.584 0.032 0.000 1.175 17 A CA 1.677 53.732 52.037 0.030 0.000 0.628 17 A CB -0.380 18.624 19.000 0.007 0.000 0.814 17 A HN 0.457 nan 8.150 nan 0.000 0.444 18 N N -0.240 118.485 118.700 0.042 0.000 2.336 18 N HA 0.026 4.766 4.740 -0.000 0.000 0.189 18 N C -0.339 175.203 175.510 0.054 0.000 1.113 18 N CA 0.400 53.477 53.050 0.044 0.000 0.858 18 N CB 0.241 38.755 38.487 0.046 0.000 0.970 18 N HN 0.428 nan 8.380 nan 0.000 0.471 19 Q N -0.464 119.374 119.800 0.063 0.000 2.480 19 Q HA -0.139 4.201 4.340 -0.000 0.000 0.265 19 Q C -0.624 175.408 176.000 0.054 0.000 1.072 19 Q CA 0.723 56.558 55.803 0.054 0.000 1.018 19 Q CB -2.714 26.046 28.738 0.036 0.000 1.433 19 Q HN 0.303 nan 8.270 nan 0.000 0.513 20 T N 1.663 116.268 114.554 0.085 0.000 2.946 20 T HA 0.027 4.377 4.350 -0.000 0.000 0.311 20 T C 0.645 175.344 174.700 -0.001 0.000 1.063 20 T CA 0.063 62.209 62.100 0.076 0.000 1.139 20 T CB 0.659 69.646 68.868 0.198 0.000 0.994 20 T HN 0.013 nan 8.240 nan 0.000 0.547 21 E N 3.098 123.283 120.200 -0.025 0.000 1.941 21 E HA 0.262 4.611 4.350 -0.000 0.000 0.275 21 E C 0.135 176.658 176.600 -0.129 0.000 1.113 21 E CA -0.221 56.143 56.400 -0.061 0.000 0.878 21 E CB 0.466 30.144 29.700 -0.038 0.000 1.070 21 E HN 0.506 nan 8.360 nan 0.000 0.399 22 V N 0.917 120.707 119.914 -0.208 0.000 2.713 22 V HA 0.583 4.703 4.120 -0.000 0.000 0.307 22 V C 0.350 176.325 176.094 -0.199 0.000 1.052 22 V CA -0.691 61.431 62.300 -0.297 0.000 0.967 22 V CB 1.850 33.330 31.823 -0.573 0.000 1.019 22 V HN 0.311 nan 8.190 nan 0.000 0.459 23 T N 3.201 117.647 114.554 -0.179 0.000 2.767 23 T HA 0.605 4.955 4.350 -0.000 0.000 0.284 23 T C -0.309 174.223 174.700 -0.280 0.000 0.973 23 T CA -0.266 61.678 62.100 -0.260 0.000 0.996 23 T CB 1.271 69.966 68.868 -0.288 0.000 0.927 23 T HN 0.709 nan 8.240 nan 0.000 0.456 24 V N 4.492 124.181 119.914 -0.375 0.000 2.398 24 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 24 V C -0.676 175.106 176.094 -0.519 0.000 1.026 24 V CA -0.873 61.189 62.300 -0.397 0.000 0.868 24 V CB 0.683 32.273 31.823 -0.389 0.000 0.982 24 V HN 0.775 nan 8.190 nan 0.000 0.443 25 F N 4.256 124.008 119.950 -0.330 0.000 2.427 25 F HA 0.621 5.148 4.527 -0.000 0.000 0.346 25 F C 0.143 175.798 175.800 -0.242 0.000 1.120 25 F CA -0.410 57.489 58.000 -0.169 0.000 1.033 25 F CB 1.047 39.978 39.000 -0.115 0.000 1.126 25 F HN 0.315 nan 8.300 nan 0.000 0.462 26 F N 2.406 122.414 119.950 0.097 0.000 2.368 26 F HA 0.268 4.795 4.527 -0.000 0.000 0.315 26 F C 1.330 177.197 175.800 0.111 0.000 1.145 26 F CA -0.607 57.453 58.000 0.099 0.000 1.095 26 F CB 0.594 39.683 39.000 0.149 0.000 1.286 26 F HN 0.352 nan 8.300 nan 0.000 0.530 27 L N 0.976 122.362 121.223 0.271 0.000 2.456 27 L HA -0.163 4.177 4.340 -0.000 0.000 0.224 27 L C 1.276 178.249 176.870 0.171 0.000 1.148 27 L CA 0.654 55.598 54.840 0.173 0.000 0.825 27 L CB -0.641 41.500 42.059 0.138 0.000 0.937 27 L HN 0.634 nan 8.230 nan 0.000 0.450 28 N N -0.699 118.134 118.700 0.223 0.000 2.268 28 N HA 0.102 4.842 4.740 -0.000 0.000 0.204 28 N C 1.174 176.794 175.510 0.183 0.000 1.124 28 N CA 0.601 53.747 53.050 0.160 0.000 0.838 28 N CB 0.608 39.164 38.487 0.114 0.000 0.994 28 N HN 0.147 nan 8.380 nan 0.000 0.489 29 G N -0.349 108.590 108.800 0.231 0.000 2.320 29 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.242 29 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.242 29 G C -0.044 175.035 174.900 0.298 0.000 1.033 29 G CA 0.155 45.395 45.100 0.234 0.000 0.620 29 G HN 0.428 nan 8.290 nan 0.000 0.517 30 F N 3.499 123.521 119.950 0.120 0.000 2.589 30 F HA 0.511 5.038 4.527 0.000 0.000 0.352 30 F C 0.805 176.698 175.800 0.155 0.000 1.168 30 F CA 0.555 58.582 58.000 0.045 0.000 1.353 30 F CB 0.612 39.525 39.000 -0.145 0.000 1.116 30 F HN 0.598 nan 8.300 nan 0.000 0.608 31 Q N 5.561 124.881 119.800 -0.801 0.000 2.423 31 Q HA 0.640 4.980 4.340 -0.000 0.000 0.278 31 Q C -1.634 173.813 176.000 -0.922 0.000 1.097 31 Q CA -1.133 54.231 55.803 -0.732 0.000 0.809 31 Q CB 2.921 31.140 28.738 -0.866 0.000 1.391 31 Q HN 0.815 nan 8.270 nan 0.000 0.428 32 M N 1.323 120.618 119.600 -0.508 0.000 2.501 32 M HA 0.492 4.972 4.480 -0.000 0.000 0.293 32 M C -1.788 174.349 176.300 -0.271 0.000 1.192 32 M CA -0.630 54.463 55.300 -0.345 0.000 0.886 32 M CB 3.050 35.590 32.600 -0.100 0.000 1.710 32 M HN 0.749 nan 8.290 nan 0.000 0.457 33 K N 1.688 121.972 120.400 -0.194 0.000 2.324 33 K HA 0.864 5.184 4.320 -0.000 0.000 0.253 33 K C -1.002 175.556 176.600 -0.069 0.000 0.932 33 K CA -0.469 55.731 56.287 -0.145 0.000 0.799 33 K CB 2.101 34.519 32.500 -0.136 0.000 1.154 33 K HN 0.860 nan 8.250 nan 0.000 0.425 34 G N 1.004 109.772 108.800 -0.054 0.000 2.349 34 G HA2 0.289 4.249 3.960 -0.000 0.000 0.294 34 G HA3 0.289 4.249 3.960 -0.000 0.000 0.294 34 G C -1.776 173.116 174.900 -0.013 0.000 1.380 34 G CA -0.720 44.378 45.100 -0.003 0.000 0.811 34 G HN 0.400 nan 8.290 nan 0.000 0.519 35 V N 1.077 121.001 119.914 0.017 0.000 2.617 35 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 35 V C 0.161 176.282 176.094 0.044 0.000 1.048 35 V CA -0.858 61.455 62.300 0.021 0.000 0.964 35 V CB 1.646 33.488 31.823 0.031 0.000 1.004 35 V HN 0.543 nan 8.190 nan 0.000 0.466 36 I N 3.494 124.098 120.570 0.057 0.000 2.329 36 I HA 0.211 4.381 4.170 -0.000 0.000 0.295 36 I C 1.104 177.283 176.117 0.103 0.000 1.109 36 I CA 0.120 61.474 61.300 0.091 0.000 1.297 36 I CB 0.398 38.467 38.000 0.115 0.000 1.433 36 I HN 0.704 nan 8.210 nan 0.000 0.509 37 E N 4.461 124.716 120.200 0.091 0.000 2.051 37 E HA 0.016 4.366 4.350 -0.000 0.000 0.189 37 E C 0.134 176.786 176.600 0.087 0.000 0.979 37 E CA 1.268 57.712 56.400 0.074 0.000 0.803 37 E CB 0.424 30.155 29.700 0.051 0.000 0.761 37 E HN 0.658 nan 8.360 nan 0.000 0.451 38 E N -2.555 117.712 120.200 0.111 0.000 2.454 38 E HA 0.453 4.803 4.350 -0.000 0.000 0.279 38 E C -1.438 175.282 176.600 0.201 0.000 1.029 38 E CA -0.945 55.517 56.400 0.102 0.000 0.831 38 E CB 2.245 31.957 29.700 0.019 0.000 1.405 38 E HN 0.035 nan 8.360 nan 0.000 0.463 39 Y N -0.645 119.662 120.300 0.011 0.000 2.741 39 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 39 Y C -1.892 174.009 175.900 0.002 0.000 1.226 39 Y CA -0.843 57.264 58.100 0.012 0.000 1.072 39 Y CB 0.930 39.400 38.460 0.016 0.000 1.331 39 Y HN 0.640 nan 8.280 nan 0.000 0.453 40 D N -0.212 120.240 120.400 0.087 0.000 3.703 40 D HA 0.212 4.852 4.640 -0.000 0.000 0.315 40 D C -0.030 176.318 176.300 0.081 0.000 1.464 40 D CA -0.417 53.564 54.000 -0.033 0.000 0.982 40 D CB 0.629 41.399 40.800 -0.049 0.000 1.391 40 D HN 0.590 nan 8.370 nan 0.000 0.625 41 K N -1.695 118.661 120.400 -0.073 0.000 2.305 41 K HA 0.053 4.372 4.320 -0.000 0.000 0.199 41 K C 0.548 176.934 176.600 -0.357 0.000 1.047 41 K CA 0.811 56.946 56.287 -0.253 0.000 0.976 41 K CB 0.027 32.248 32.500 -0.465 0.000 0.765 41 K HN 0.378 nan 8.250 nan 0.000 0.474 42 Y N -1.008 119.362 120.300 0.116 0.000 2.512 42 Y HA 0.133 4.683 4.550 -0.000 0.000 0.268 42 Y C 0.598 176.563 175.900 0.108 0.000 1.102 42 Y CA -0.478 57.706 58.100 0.140 0.000 1.261 42 Y CB 0.883 39.449 38.460 0.177 0.000 1.250 42 Y HN -0.114 nan 8.280 nan 0.000 0.506 43 V N -2.604 117.418 119.914 0.180 0.000 3.156 43 V HA 0.923 5.042 4.120 -0.000 0.000 0.311 43 V C -0.977 175.176 176.094 0.099 0.000 1.208 43 V CA -1.325 61.002 62.300 0.046 0.000 1.063 43 V CB 2.203 33.956 31.823 -0.118 0.000 1.098 43 V HN -0.344 nan 8.190 nan 0.000 0.452 44 V N 0.662 120.619 119.914 0.072 0.000 2.777 44 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 44 V C -0.323 175.828 176.094 0.095 0.000 1.112 44 V CA -0.106 62.275 62.300 0.135 0.000 0.917 44 V CB 1.817 33.739 31.823 0.166 0.000 1.018 44 V HN 1.132 nan 8.190 nan 0.000 0.426 45 S N 4.314 120.075 115.700 0.102 0.000 2.438 45 S HA 0.728 5.198 4.470 -0.000 0.000 0.293 45 S C -0.878 173.783 174.600 0.103 0.000 1.141 45 S CA -0.357 57.892 58.200 0.081 0.000 1.080 45 S CB 0.595 63.827 63.200 0.053 0.000 0.978 45 S HN 0.618 nan 8.310 nan 0.000 0.479 46 L N 6.432 127.731 121.223 0.128 0.000 2.343 46 L HA 0.530 4.869 4.340 -0.000 0.000 0.278 46 L C -0.369 176.593 176.870 0.153 0.000 0.996 46 L CA -0.391 54.533 54.840 0.139 0.000 0.831 46 L CB 1.383 43.536 42.059 0.156 0.000 1.232 46 L HN 0.604 nan 8.230 nan 0.000 0.413 47 N N 3.072 121.828 118.700 0.093 0.000 2.458 47 N HA 0.276 5.016 4.740 -0.000 0.000 0.270 47 N C -1.307 174.262 175.510 0.098 0.000 1.102 47 N CA 0.314 53.402 53.050 0.063 0.000 0.967 47 N CB 1.110 39.618 38.487 0.034 0.000 1.078 47 N HN 0.601 nan 8.380 nan 0.000 0.471 48 S N 2.993 118.770 115.700 0.128 0.000 2.653 48 S HA 0.186 4.656 4.470 -0.000 0.000 0.268 48 S C -1.012 173.672 174.600 0.140 0.000 1.153 48 S CA -0.412 57.876 58.200 0.148 0.000 1.036 48 S CB 0.086 63.413 63.200 0.210 0.000 1.103 48 S HN 0.661 nan 8.310 nan 0.000 0.466 49 Q N 2.964 122.809 119.800 0.074 0.000 2.481 49 Q HA -0.196 4.144 4.340 -0.000 0.000 0.283 49 Q C 1.064 177.083 176.000 0.032 0.000 1.292 49 Q CA 1.182 57.019 55.803 0.056 0.000 0.819 49 Q CB -1.890 26.897 28.738 0.082 0.000 1.202 49 Q HN 1.849 nan 8.270 nan 0.000 0.446 50 G N -0.155 108.652 108.800 0.013 0.000 2.609 50 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.235 50 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.235 50 G C 0.225 175.098 174.900 -0.045 0.000 1.177 50 G CA 0.796 45.890 45.100 -0.010 0.000 0.707 50 G HN 0.551 nan 8.290 nan 0.000 0.513 51 K N 1.311 121.666 120.400 -0.075 0.000 2.202 51 K HA 0.580 4.899 4.320 -0.000 0.000 0.264 51 K C 0.044 176.431 176.600 -0.355 0.000 1.010 51 K CA -0.462 55.710 56.287 -0.192 0.000 0.940 51 K CB 1.105 33.482 32.500 -0.205 0.000 0.983 51 K HN 0.337 nan 8.250 nan 0.000 0.475 52 Q N 2.313 121.906 119.800 -0.344 0.000 2.271 52 Q HA 0.123 4.463 4.340 -0.000 0.000 0.258 52 Q C -1.214 174.543 176.000 -0.405 0.000 0.936 52 Q CA -0.556 55.076 55.803 -0.286 0.000 0.909 52 Q CB 0.970 29.637 28.738 -0.118 0.000 1.253 52 Q HN 0.740 nan 8.270 nan 0.000 0.440 53 H N 4.521 123.614 119.070 0.038 0.000 2.646 53 H HA 0.256 4.812 4.556 -0.000 0.000 0.328 53 H C -0.804 174.548 175.328 0.040 0.000 0.998 53 H CA -0.648 55.431 56.048 0.051 0.000 1.225 53 H CB 1.368 31.183 29.762 0.088 0.000 1.457 53 H HN 0.437 nan 8.280 nan 0.000 0.505 54 L N 5.458 126.745 121.223 0.107 0.000 2.268 54 L HA 0.343 4.682 4.340 -0.000 0.000 0.289 54 L C -0.605 176.264 176.870 -0.001 0.000 1.064 54 L CA -0.168 54.681 54.840 0.015 0.000 0.824 54 L CB -0.197 41.831 42.059 -0.052 0.000 1.202 54 L HN 0.444 nan 8.230 nan 0.000 0.433 55 I N 5.067 125.647 120.570 0.017 0.000 2.377 55 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 55 I C -0.802 175.276 176.117 -0.064 0.000 0.987 55 I CA -0.799 60.534 61.300 0.056 0.000 1.185 55 I CB 1.057 39.142 38.000 0.143 0.000 1.341 55 I HN 0.388 nan 8.210 nan 0.000 0.455 56 Y N 5.409 125.703 120.300 -0.010 0.000 2.359 56 Y HA 0.136 4.686 4.550 -0.001 0.000 0.334 56 Y C 1.425 177.193 175.900 -0.219 0.000 1.058 56 Y CA -0.099 57.875 58.100 -0.209 0.000 1.244 56 Y CB 0.860 38.971 38.460 -0.582 0.000 1.187 56 Y HN 0.497 nan 8.280 nan 0.000 0.510 57 K N 1.505 121.932 120.400 0.046 0.000 2.103 57 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 57 K C 1.795 178.434 176.600 0.064 0.000 1.048 57 K CA 1.708 58.028 56.287 0.055 0.000 0.930 57 K CB -0.224 32.355 32.500 0.131 0.000 0.716 57 K HN 0.857 nan 8.250 nan 0.000 0.444 58 H N -1.124 118.058 119.070 0.185 0.000 2.543 58 H HA 0.036 4.591 4.556 -0.000 0.000 0.286 58 H C 1.362 176.750 175.328 0.099 0.000 1.037 58 H CA 0.857 56.974 56.048 0.115 0.000 1.250 58 H CB 0.026 29.836 29.762 0.079 0.000 1.373 58 H HN 0.155 nan 8.280 nan 0.000 0.580 59 A N 1.244 124.209 122.820 0.241 0.000 2.308 59 A HA 0.313 4.633 4.320 -0.000 0.000 0.217 59 A C 0.925 178.563 177.584 0.090 0.000 1.216 59 A CA -0.382 51.825 52.037 0.283 0.000 0.864 59 A CB 0.194 19.440 19.000 0.410 0.000 0.902 59 A HN 0.242 nan 8.150 nan 0.000 0.499 60 I N 0.105 120.621 120.570 -0.091 0.000 2.525 60 I HA 0.239 4.409 4.170 -0.000 0.000 0.301 60 I C 1.329 177.340 176.117 -0.177 0.000 0.992 60 I CA -0.057 61.050 61.300 -0.320 0.000 1.162 60 I CB 2.231 39.943 38.000 -0.480 0.000 1.332 60 I HN 0.259 nan 8.210 nan 0.000 0.458 61 S N 1.514 117.102 115.700 -0.187 0.000 2.665 61 S HA 0.279 4.749 4.470 -0.000 0.000 0.240 61 S C 0.463 174.987 174.600 -0.127 0.000 1.081 61 S CA -0.042 58.100 58.200 -0.097 0.000 0.887 61 S CB 0.687 63.869 63.200 -0.029 0.000 0.805 61 S HN 0.648 nan 8.310 nan 0.000 0.486 62 T N 0.856 115.303 114.554 -0.177 0.000 2.889 62 T HA 0.613 4.963 4.350 -0.000 0.000 0.315 62 T C -2.134 172.477 174.700 -0.148 0.000 1.291 62 T CA -0.497 61.534 62.100 -0.115 0.000 1.028 62 T CB 1.477 70.290 68.868 -0.092 0.000 1.235 62 T HN 0.236 nan 8.240 nan 0.000 0.491 63 Y N 1.055 121.390 120.300 0.058 0.000 2.446 63 Y HA 0.739 5.289 4.550 -0.000 0.000 0.345 63 Y C 0.710 176.635 175.900 0.043 0.000 0.984 63 Y CA -0.611 57.497 58.100 0.014 0.000 1.058 63 Y CB 2.506 40.956 38.460 -0.018 0.000 1.220 63 Y HN 0.912 nan 8.280 nan 0.000 0.455 64 T N -1.326 113.328 114.554 0.166 0.000 2.749 64 T HA 0.760 5.110 4.350 -0.000 0.000 0.310 64 T C -1.956 172.753 174.700 0.015 0.000 1.496 64 T CA -0.791 61.381 62.100 0.119 0.000 1.006 64 T CB 1.041 70.011 68.868 0.169 0.000 1.457 64 T HN 0.366 nan 8.240 nan 0.000 0.497 65 V N 1.636 121.567 119.914 0.027 0.000 2.769 65 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 65 V C 0.590 176.697 176.094 0.021 0.000 1.061 65 V CA -0.893 61.404 62.300 -0.006 0.000 0.931 65 V CB 1.704 33.537 31.823 0.016 0.000 1.010 65 V HN 1.079 nan 8.190 nan 0.000 0.433 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 56.407 56.400 0.011 0.000 0.976 66 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440