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 2fep_1_S DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKXIMGVM DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSEGLGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 3 Q N 0.361 120.162 119.800 0.002 0.000 2.805 3 Q HA 0.602 4.942 4.340 0.000 0.000 0.257 3 Q C -1.890 174.109 176.000 -0.001 0.000 0.977 3 Q CA -0.504 55.309 55.803 0.016 0.000 0.901 3 Q CB 1.375 30.118 28.738 0.008 0.000 1.778 3 Q HN 1.095 nan 8.270 nan 0.000 0.441 4 K N 1.334 121.746 120.400 0.019 0.000 2.600 4 K HA 0.428 4.748 4.320 0.000 0.000 0.262 4 K C -1.848 174.696 176.600 -0.094 0.000 0.935 4 K CA -0.353 55.868 56.287 -0.109 0.000 0.866 4 K CB 2.168 34.528 32.500 -0.232 0.000 1.354 4 K HN 0.573 nan 8.250 nan 0.000 0.419 5 T N 3.541 117.962 114.554 -0.222 0.000 2.867 5 T HA 0.664 5.014 4.350 0.000 0.000 0.282 5 T C -0.950 173.590 174.700 -0.267 0.000 1.000 5 T CA -0.279 61.781 62.100 -0.066 0.000 1.042 5 T CB 0.253 69.108 68.868 -0.022 0.000 0.973 5 T HN 0.307 nan 8.240 nan 0.000 0.465 6 F N 0.875 120.834 119.950 0.014 0.000 2.664 6 F HA 0.609 5.136 4.527 0.000 0.000 0.329 6 F C 0.012 175.825 175.800 0.021 0.000 1.090 6 F CA -1.467 56.541 58.000 0.012 0.000 0.978 6 F CB 1.553 40.556 39.000 0.005 0.000 1.378 6 F HN 0.347 nan 8.300 nan 0.000 0.495 7 K N 0.684 121.223 120.400 0.232 0.000 2.502 7 K HA 0.640 4.960 4.320 0.000 0.000 0.254 7 K C -1.120 175.547 176.600 0.111 0.000 0.947 7 K CA -0.937 55.433 56.287 0.138 0.000 0.834 7 K CB 1.848 34.403 32.500 0.091 0.000 1.112 7 K HN 0.565 nan 8.250 nan 0.000 0.427 8 V N 0.512 120.471 119.914 0.075 0.000 2.540 8 V HA -0.006 4.114 4.120 0.000 0.000 0.297 8 V C 1.032 177.146 176.094 0.033 0.000 1.024 8 V CA 0.659 62.977 62.300 0.030 0.000 1.105 8 V CB 0.920 32.736 31.823 -0.012 0.000 0.938 8 V HN 1.040 nan 8.190 nan 0.000 0.482 9 T N 3.382 117.952 114.554 0.028 0.000 3.042 9 T HA 0.321 4.671 4.350 0.000 0.000 0.245 9 T C 1.107 175.818 174.700 0.018 0.000 1.029 9 T CA 0.631 62.748 62.100 0.027 0.000 1.120 9 T CB -0.243 68.644 68.868 0.031 0.000 0.917 9 T HN 1.568 nan 8.240 nan 0.000 0.467 10 A N 2.152 124.978 122.820 0.009 0.000 2.587 10 A HA 0.135 4.455 4.320 0.000 0.000 0.235 10 A C 1.083 178.676 177.584 0.016 0.000 1.044 10 A CA 0.227 52.269 52.037 0.008 0.000 0.754 10 A CB -0.080 18.920 19.000 -0.000 0.000 0.968 10 A HN 0.543 nan 8.150 nan 0.000 0.509 11 D N 1.573 121.983 120.400 0.017 0.000 2.144 11 D HA -0.079 4.561 4.640 0.000 0.000 0.199 11 D C 1.651 177.968 176.300 0.028 0.000 0.984 11 D CA 2.045 56.056 54.000 0.019 0.000 0.834 11 D CB -0.121 40.687 40.800 0.013 0.000 0.955 11 D HN 0.491 nan 8.370 nan 0.000 0.465 12 S N -0.146 115.574 115.700 0.033 0.000 2.650 12 S HA 0.329 4.799 4.470 0.000 0.000 0.219 12 S C 1.293 175.974 174.600 0.133 0.000 0.960 12 S CA 0.278 58.514 58.200 0.060 0.000 0.925 12 S CB 0.068 63.294 63.200 0.045 0.000 0.775 12 S HN 0.503 nan 8.310 nan 0.000 0.525 13 G N 2.536 111.380 108.800 0.073 0.000 2.574 13 G HA2 -0.266 3.694 3.960 0.000 0.000 0.282 13 G HA3 -0.266 3.694 3.960 0.000 0.000 0.282 13 G C -0.215 174.650 174.900 -0.058 0.000 1.257 13 G CA -0.146 44.969 45.100 0.026 0.000 0.956 13 G HN 0.365 nan 8.290 nan 0.000 0.560 14 I N 2.946 123.366 120.570 -0.250 0.000 2.257 14 I HA 0.415 4.585 4.170 0.000 0.000 0.290 14 I C 0.471 176.259 176.117 -0.548 0.000 1.137 14 I CA 0.293 61.394 61.300 -0.330 0.000 1.255 14 I CB -0.969 36.821 38.000 -0.350 0.000 1.485 14 I HN 0.438 nan 8.210 nan 0.000 0.534 15 H N 2.386 121.417 119.070 -0.065 0.000 2.942 15 H HA 0.673 5.229 4.556 0.000 0.000 0.316 15 H C 0.534 175.837 175.328 -0.041 0.000 1.323 15 H CA 0.040 56.056 56.048 -0.052 0.000 1.144 15 H CB 1.833 31.567 29.762 -0.046 0.000 1.866 15 H HN 0.429 nan 8.280 nan 0.000 0.545 16 A N 0.544 123.439 122.820 0.125 0.000 5.938 16 A HA -0.369 3.951 4.320 0.000 0.000 0.284 16 A C 1.894 179.490 177.584 0.021 0.000 1.994 16 A CA 2.029 54.097 52.037 0.052 0.000 0.717 16 A CB -1.066 17.957 19.000 0.039 0.000 1.191 16 A HN 0.846 nan 8.150 nan 0.000 0.377 17 R N 0.673 121.179 120.500 0.010 0.000 2.112 17 R HA -0.096 4.244 4.340 0.000 0.000 0.242 17 R C -0.668 175.627 176.300 -0.008 0.000 1.137 17 R CA 2.866 58.966 56.100 -0.000 0.000 0.944 17 R CB -1.794 28.506 30.300 -0.001 0.000 0.857 17 R HN 0.602 nan 8.270 nan 0.000 0.435 18 P HA -0.095 nan 4.420 nan 0.000 0.218 18 P C 0.644 177.920 177.300 -0.040 0.000 1.148 18 P CA 2.052 65.138 63.100 -0.023 0.000 0.822 18 P CB -0.166 31.521 31.700 -0.022 0.000 0.784 19 A N -1.252 121.545 122.820 -0.038 0.000 1.929 19 A HA -0.121 4.200 4.320 0.000 0.000 0.216 19 A C 2.198 179.756 177.584 -0.044 0.000 1.176 19 A CA 2.034 54.034 52.037 -0.061 0.000 0.628 19 A CB -1.717 17.244 19.000 -0.066 0.000 0.816 19 A HN 0.129 nan 8.150 nan 0.000 0.444 20 T N -0.155 114.384 114.554 -0.025 0.000 2.777 20 T HA -0.112 4.238 4.350 0.000 0.000 0.266 20 T C 1.908 176.596 174.700 -0.020 0.000 1.040 20 T CA 1.567 63.655 62.100 -0.019 0.000 1.141 20 T CB -0.436 68.426 68.868 -0.011 0.000 0.868 20 T HN 0.147 nan 8.240 nan 0.000 0.444 21 V N 1.652 121.553 119.914 -0.021 0.000 2.255 21 V HA -0.153 3.967 4.120 0.000 0.000 0.247 21 V C 2.426 178.508 176.094 -0.020 0.000 1.051 21 V CA 1.572 63.861 62.300 -0.018 0.000 1.018 21 V CB -0.758 31.054 31.823 -0.018 0.000 0.641 21 V HN 0.333 nan 8.190 nan 0.000 0.445 22 L N -0.143 121.059 121.223 -0.036 0.000 2.042 22 L HA -0.133 4.207 4.340 0.000 0.000 0.210 22 L C 2.314 179.168 176.870 -0.026 0.000 1.076 22 L CA 1.832 56.645 54.840 -0.044 0.000 0.749 22 L CB -0.416 41.594 42.059 -0.082 0.000 0.893 22 L HN 0.129 nan 8.230 nan 0.000 0.432 23 V N -0.498 119.399 119.914 -0.027 0.000 2.427 23 V HA -0.281 3.839 4.120 0.000 0.000 0.248 23 V C 2.481 178.574 176.094 -0.002 0.000 1.051 23 V CA 1.927 64.218 62.300 -0.015 0.000 1.048 23 V CB -0.627 31.184 31.823 -0.020 0.000 0.666 23 V HN 0.569 nan 8.190 nan 0.000 0.456 24 Q N -0.674 119.122 119.800 -0.007 0.000 2.224 24 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 24 Q C 2.267 178.267 176.000 0.000 0.000 0.970 24 Q CA 1.736 57.534 55.803 -0.008 0.000 0.865 24 Q CB -0.276 28.454 28.738 -0.013 0.000 0.922 24 Q HN 0.606 nan 8.270 nan 0.000 0.445 25 T N 0.932 115.499 114.554 0.022 0.000 2.770 25 T HA -0.073 4.278 4.350 0.000 0.000 0.263 25 T C 1.964 176.752 174.700 0.147 0.000 1.039 25 T CA 1.138 63.279 62.100 0.069 0.000 1.142 25 T CB -0.203 68.709 68.868 0.073 0.000 0.868 25 T HN 0.373 nan 8.240 nan 0.000 0.435 26 A N 1.257 124.146 122.820 0.115 0.000 1.972 26 A HA -0.077 4.243 4.320 0.000 0.000 0.219 26 A C 2.492 180.168 177.584 0.152 0.000 1.169 26 A CA 1.710 53.839 52.037 0.154 0.000 0.635 26 A CB -0.710 18.331 19.000 0.068 0.000 0.810 26 A HN 0.427 nan 8.150 nan 0.000 0.446 27 S N -0.311 115.425 115.700 0.060 0.000 2.481 27 S HA -0.043 4.428 4.470 0.000 0.000 0.231 27 S C 1.321 175.887 174.600 -0.057 0.000 0.996 27 S CA 0.889 59.097 58.200 0.012 0.000 0.942 27 S CB -0.125 63.069 63.200 -0.009 0.000 0.768 27 S HN 0.648 nan 8.310 nan 0.000 0.520 28 K N 0.741 121.046 120.400 -0.157 0.000 2.591 28 K HA 0.119 4.440 4.320 0.000 0.000 0.197 28 K C -0.967 175.127 176.600 -0.844 0.000 1.026 28 K CA 0.354 56.362 56.287 -0.465 0.000 1.127 28 K CB 0.003 32.151 32.500 -0.587 0.000 0.871 28 K HN 0.346 nan 8.250 nan 0.000 0.507 29 Y N -1.036 119.263 120.300 -0.001 0.000 2.562 29 Y HA 0.132 4.682 4.550 0.000 0.000 0.345 29 Y C 0.603 176.504 175.900 0.002 0.000 1.045 29 Y CA -1.322 56.779 58.100 0.002 0.000 1.028 29 Y CB 1.472 39.934 38.460 0.003 0.000 1.297 29 Y HN -0.123 nan 8.280 nan 0.000 0.463 30 D N 0.922 121.415 120.400 0.155 0.000 2.234 30 D HA 0.050 4.690 4.640 0.000 0.000 0.205 30 D C 0.748 177.097 176.300 0.082 0.000 0.962 30 D CA 0.618 54.670 54.000 0.086 0.000 0.855 30 D CB 0.163 41.001 40.800 0.062 0.000 0.951 30 D HN 0.560 nan 8.370 nan 0.000 0.500 31 A N 1.646 124.527 122.820 0.101 0.000 2.483 31 A HA 0.004 4.324 4.320 0.000 0.000 0.238 31 A C 0.103 177.720 177.584 0.055 0.000 1.070 31 A CA -0.032 52.041 52.037 0.060 0.000 0.770 31 A CB 0.308 19.330 19.000 0.036 0.000 1.008 31 A HN -0.064 nan 8.150 nan 0.000 0.497 32 D N 1.189 121.610 120.400 0.035 0.000 2.371 32 D HA 0.324 4.964 4.640 0.000 0.000 0.256 32 D C -0.446 175.871 176.300 0.028 0.000 1.193 32 D CA 0.436 54.455 54.000 0.031 0.000 0.881 32 D CB 0.996 41.810 40.800 0.022 0.000 1.143 32 D HN 0.145 nan 8.370 nan 0.000 0.473 33 V N 4.112 124.046 119.914 0.033 0.000 2.384 33 V HA 0.283 4.403 4.120 0.000 0.000 0.287 33 V C 0.290 176.398 176.094 0.023 0.000 1.020 33 V CA -0.929 61.388 62.300 0.028 0.000 0.850 33 V CB 1.431 33.278 31.823 0.039 0.000 0.987 33 V HN 0.399 nan 8.190 nan 0.000 0.436 34 N N 3.252 121.966 118.700 0.023 0.000 2.471 34 N HA 0.721 5.461 4.740 0.000 0.000 0.288 34 N C -1.292 174.233 175.510 0.026 0.000 1.220 34 N CA -0.615 52.449 53.050 0.023 0.000 0.893 34 N CB 2.781 41.284 38.487 0.026 0.000 1.256 34 N HN 0.533 nan 8.380 nan 0.000 0.534 35 L N 0.630 121.870 121.223 0.028 0.000 2.457 35 L HA 0.338 4.678 4.340 0.000 0.000 0.266 35 L C -0.569 176.339 176.870 0.063 0.000 0.979 35 L CA -0.316 54.545 54.840 0.034 0.000 0.857 35 L CB 1.172 43.233 42.059 0.003 0.000 1.213 35 L HN 0.407 nan 8.230 nan 0.000 0.418 36 E N 4.034 124.283 120.200 0.083 0.000 2.197 36 E HA 0.279 4.629 4.350 0.000 0.000 0.281 36 E C -2.056 174.645 176.600 0.167 0.000 0.995 36 E CA -0.358 56.099 56.400 0.095 0.000 0.808 36 E CB 1.426 31.164 29.700 0.064 0.000 1.093 36 E HN 0.644 nan 8.360 nan 0.000 0.394 37 Y N 4.068 124.373 120.300 0.008 0.000 2.390 37 Y HA 0.136 4.685 4.550 -0.000 0.000 0.324 37 Y C -0.336 175.568 175.900 0.007 0.000 1.151 37 Y CA -0.578 57.527 58.100 0.007 0.000 1.053 37 Y CB 0.888 39.347 38.460 -0.003 0.000 1.277 37 Y HN 0.723 nan 8.280 nan 0.000 0.432 38 N N 4.076 122.343 118.700 -0.722 0.000 2.708 38 N HA -0.193 4.547 4.740 0.000 0.000 0.249 38 N C 0.826 176.200 175.510 -0.228 0.000 1.097 38 N CA 2.294 55.004 53.050 -0.566 0.000 0.710 38 N CB -1.030 37.002 38.487 -0.758 0.000 1.032 38 N HN 1.584 nan 8.380 nan 0.000 0.551 39 G N -1.664 107.054 108.800 -0.136 0.000 2.184 39 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 39 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 39 G C -0.172 174.713 174.900 -0.024 0.000 0.975 39 G CA 0.802 45.865 45.100 -0.062 0.000 0.642 39 G HN 0.540 nan 8.290 nan 0.000 0.536 40 K N 0.837 121.234 120.400 -0.005 0.000 2.274 40 K HA 0.594 4.914 4.320 0.000 0.000 0.262 40 K C -0.727 175.907 176.600 0.056 0.000 0.961 40 K CA -0.499 55.809 56.287 0.034 0.000 0.833 40 K CB 1.905 34.441 32.500 0.061 0.000 1.102 40 K HN 0.067 nan 8.250 nan 0.000 0.436 41 T N 1.881 116.460 114.554 0.042 0.000 2.797 41 T HA 0.445 4.796 4.350 0.000 0.000 0.279 41 T C -0.323 174.398 174.700 0.036 0.000 0.991 41 T CA -0.784 61.342 62.100 0.042 0.000 0.979 41 T CB 1.292 70.178 68.868 0.030 0.000 0.943 41 T HN 0.483 nan 8.240 nan 0.000 0.444 42 V N 1.064 120.999 119.914 0.035 0.000 3.102 42 V HA 0.689 4.809 4.120 0.000 0.000 0.312 42 V C -0.316 175.788 176.094 0.017 0.000 1.135 42 V CA -1.319 60.995 62.300 0.024 0.000 1.022 42 V CB 2.157 33.992 31.823 0.020 0.000 1.056 42 V HN 0.721 nan 8.190 nan 0.000 0.436 43 N N 2.508 121.216 118.700 0.013 0.000 2.431 43 N HA 0.071 4.811 4.740 0.000 0.000 0.265 43 N C 0.644 176.158 175.510 0.007 0.000 1.184 43 N CA -0.234 52.823 53.050 0.012 0.000 0.943 43 N CB 1.101 39.595 38.487 0.012 0.000 1.080 43 N HN 0.900 nan 8.380 nan 0.000 0.477 44 L N 2.794 124.021 121.223 0.007 0.000 2.642 44 L HA -0.000 4.340 4.340 0.000 0.000 0.236 44 L C 0.582 177.453 176.870 0.002 0.000 1.169 44 L CA 1.164 56.003 54.840 -0.002 0.000 0.851 44 L CB -0.375 41.684 42.059 -0.002 0.000 0.968 44 L HN 0.530 nan 8.230 nan 0.000 0.453 48 M N 1.100 120.700 119.600 -0.001 0.000 2.132 48 M HA -0.043 4.437 4.480 0.000 0.000 0.263 48 M C 2.227 178.529 176.300 0.003 0.000 1.065 48 M CA 2.514 57.816 55.300 0.004 0.000 1.122 48 M CB -0.626 31.977 32.600 0.005 0.000 1.365 48 M HN 0.470 nan 8.290 nan 0.000 0.411 49 G N 0.102 108.903 108.800 0.001 0.000 2.433 49 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 49 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 49 G C 1.487 176.382 174.900 -0.008 0.000 1.186 49 G CA 0.896 45.998 45.100 0.003 0.000 0.779 49 G HN 0.292 nan 8.290 nan 0.000 0.543 50 V N 1.393 121.293 119.914 -0.023 0.000 2.255 50 V HA -0.240 3.881 4.120 0.000 0.000 0.247 50 V C 2.927 178.974 176.094 -0.079 0.000 1.051 50 V CA 2.292 64.558 62.300 -0.056 0.000 1.018 50 V CB -0.506 31.278 31.823 -0.065 0.000 0.641 50 V HN 0.375 nan 8.190 nan 0.000 0.445 51 M N 0.780 120.350 119.600 -0.049 0.000 2.460 51 M HA -0.102 4.379 4.480 0.000 0.000 0.263 51 M C 2.288 178.596 176.300 0.012 0.000 1.071 51 M CA 1.702 56.987 55.300 -0.025 0.000 1.096 51 M CB -0.576 32.040 32.600 0.026 0.000 1.408 51 M HN 0.583 nan 8.290 nan 0.000 0.463 52 S N 0.465 116.169 115.700 0.006 0.000 2.453 52 S HA -0.036 4.435 4.470 0.000 0.000 0.231 52 S C 1.756 176.372 174.600 0.028 0.000 1.005 52 S CA 0.494 58.709 58.200 0.024 0.000 0.949 52 S CB -0.260 62.953 63.200 0.022 0.000 0.774 52 S HN 0.326 nan 8.310 nan 0.000 0.510 53 L N 1.813 123.033 121.223 -0.004 0.000 2.201 53 L HA 0.209 4.549 4.340 0.000 0.000 0.212 53 L C 1.877 178.728 176.870 -0.031 0.000 1.105 53 L CA 1.445 56.286 54.840 0.001 0.000 0.775 53 L CB -2.259 39.764 42.059 -0.059 0.000 0.913 53 L HN 0.652 nan 8.230 nan 0.000 0.440 54 G N 1.115 109.895 108.800 -0.034 0.000 2.359 54 G HA2 -0.295 3.665 3.960 0.000 0.000 0.298 54 G HA3 -0.295 3.665 3.960 0.000 0.000 0.298 54 G C 0.288 175.144 174.900 -0.072 0.000 1.030 54 G CA 0.008 45.157 45.100 0.082 0.000 1.149 54 G HN 0.354 nan 8.290 nan 0.000 0.512 55 I N 0.978 121.320 120.570 -0.380 0.000 2.421 55 I HA 0.387 4.558 4.170 0.000 0.000 0.291 55 I C 1.122 177.120 176.117 -0.199 0.000 1.089 55 I CA 0.209 61.204 61.300 -0.507 0.000 1.354 55 I CB 0.634 38.250 38.000 -0.640 0.000 1.413 55 I HN 0.457 nan 8.210 nan 0.000 0.513 56 A N 7.689 130.474 122.820 -0.058 0.000 2.242 56 A HA 0.391 4.711 4.320 0.000 0.000 0.304 56 A C 0.177 177.773 177.584 0.020 0.000 1.100 56 A CA -0.672 51.392 52.037 0.045 0.000 0.860 56 A CB 0.693 19.735 19.000 0.071 0.000 1.168 56 A HN 0.633 nan 8.150 nan 0.000 0.503 57 K N -0.365 120.058 120.400 0.038 0.000 2.448 57 K HA 0.301 4.621 4.320 0.000 0.000 0.278 57 K C 1.053 177.679 176.600 0.042 0.000 1.009 57 K CA 1.384 57.690 56.287 0.031 0.000 0.995 57 K CB 0.273 32.792 32.500 0.031 0.000 0.917 57 K HN 1.659 nan 8.250 nan 0.000 0.481 58 G N 1.879 110.706 108.800 0.045 0.000 2.213 58 G HA2 -0.263 3.697 3.960 0.000 0.000 0.236 58 G HA3 -0.263 3.697 3.960 0.000 0.000 0.236 58 G C 0.251 175.200 174.900 0.083 0.000 0.991 58 G CA 0.237 45.371 45.100 0.057 0.000 0.629 58 G HN 0.927 nan 8.290 nan 0.000 0.517 59 A N 0.017 122.899 122.820 0.103 0.000 2.327 59 A HA 0.649 4.969 4.320 0.000 0.000 0.255 59 A C 0.255 177.942 177.584 0.171 0.000 1.099 59 A CA 0.420 52.570 52.037 0.189 0.000 0.801 59 A CB 0.322 19.482 19.000 0.267 0.000 1.062 59 A HN 0.473 nan 8.150 nan 0.000 0.496 60 E N 0.105 120.439 120.200 0.223 0.000 2.191 60 E HA 0.492 4.842 4.350 0.000 0.000 0.263 60 E C -0.769 175.975 176.600 0.240 0.000 0.881 60 E CA -0.217 56.291 56.400 0.180 0.000 0.757 60 E CB 1.582 31.349 29.700 0.112 0.000 1.147 60 E HN 0.625 nan 8.360 nan 0.000 0.414 61 I N -1.190 119.514 120.570 0.224 0.000 2.910 61 I HA 0.678 4.848 4.170 0.000 0.000 0.310 61 I C -0.499 175.753 176.117 0.225 0.000 1.043 61 I CA -0.733 60.699 61.300 0.220 0.000 1.053 61 I CB 2.403 40.479 38.000 0.126 0.000 1.242 61 I HN 0.147 nan 8.210 nan 0.000 0.452 62 T N 4.597 119.260 114.554 0.181 0.000 2.881 62 T HA 0.558 4.908 4.350 0.000 0.000 0.291 62 T C -0.353 174.438 174.700 0.152 0.000 0.990 62 T CA -0.245 61.961 62.100 0.177 0.000 0.976 62 T CB 1.291 70.221 68.868 0.103 0.000 0.970 62 T HN 0.391 nan 8.240 nan 0.000 0.438 63 I N 2.899 123.593 120.570 0.207 0.000 2.312 63 I HA 0.351 4.521 4.170 0.000 0.000 0.290 63 I C 0.552 176.728 176.117 0.097 0.000 1.008 63 I CA -0.345 61.034 61.300 0.133 0.000 1.226 63 I CB 1.195 39.278 38.000 0.139 0.000 1.371 63 I HN 0.524 nan 8.210 nan 0.000 0.468 64 S N 4.551 120.285 115.700 0.057 0.000 2.730 64 S HA 0.879 5.349 4.470 0.000 0.000 0.284 64 S C -0.224 174.389 174.600 0.021 0.000 1.153 64 S CA -0.686 57.536 58.200 0.036 0.000 0.995 64 S CB 1.952 65.169 63.200 0.029 0.000 1.058 64 S HN 0.763 nan 8.310 nan 0.000 0.552 65 A N 1.620 124.445 122.820 0.009 0.000 2.458 65 A HA 0.514 4.834 4.320 0.000 0.000 0.304 65 A C -0.673 176.908 177.584 -0.005 0.000 1.026 65 A CA -0.760 51.275 52.037 -0.003 0.000 1.021 65 A CB 0.132 19.115 19.000 -0.028 0.000 1.479 65 A HN 0.858 nan 8.150 nan 0.000 0.385 66 S N 1.396 117.098 115.700 0.003 0.000 2.498 66 S HA 0.964 5.435 4.470 0.000 0.000 0.317 66 S C 0.168 174.773 174.600 0.009 0.000 1.090 66 S CA 0.018 58.220 58.200 0.003 0.000 1.089 66 S CB 1.389 64.593 63.200 0.006 0.000 0.997 66 S HN 2.556 nan 8.310 nan 0.000 0.470 67 G N 1.146 109.951 108.800 0.007 0.000 2.343 67 G HA2 0.552 4.512 3.960 0.000 0.000 0.289 67 G HA3 0.552 4.512 3.960 0.000 0.000 0.289 67 G C 0.375 175.283 174.900 0.013 0.000 1.295 67 G CA -0.118 44.991 45.100 0.015 0.000 0.869 67 G HN 1.179 nan 8.290 nan 0.000 0.522 68 A N -0.168 122.666 122.820 0.023 0.000 1.841 68 A HA 0.070 4.391 4.320 0.000 0.000 0.216 68 A C 1.748 179.345 177.584 0.021 0.000 1.199 68 A CA 2.715 54.766 52.037 0.023 0.000 0.621 68 A CB -0.841 18.178 19.000 0.032 0.000 0.835 68 A HN 1.218 nan 8.150 nan 0.000 0.445 69 D N 0.246 120.671 120.400 0.041 0.000 2.344 69 D HA 0.007 4.647 4.640 0.000 0.000 0.242 69 D C 1.192 177.448 176.300 -0.074 0.000 1.159 69 D CA 0.628 54.646 54.000 0.030 0.000 0.859 69 D CB -0.630 40.273 40.800 0.171 0.000 0.925 69 D HN 0.788 nan 8.370 nan 0.000 0.510 70 E N 0.937 121.106 120.200 -0.053 0.000 2.097 70 E HA -0.317 4.033 4.350 0.000 0.000 0.196 70 E C 1.237 177.765 176.600 -0.119 0.000 1.000 70 E CA 0.936 57.287 56.400 -0.081 0.000 0.804 70 E CB -0.442 29.236 29.700 -0.037 0.000 0.740 70 E HN 0.172 nan 8.360 nan 0.000 0.454 71 N N 1.442 120.089 118.700 -0.089 0.000 2.120 71 N HA -0.138 4.602 4.740 0.000 0.000 0.188 71 N C 1.266 176.699 175.510 -0.129 0.000 1.024 71 N CA 1.751 54.752 53.050 -0.083 0.000 0.852 71 N CB -0.290 38.169 38.487 -0.047 0.000 1.003 71 N HN 0.293 nan 8.380 nan 0.000 0.424 72 D N 1.122 121.419 120.400 -0.172 0.000 2.144 72 D HA -0.023 4.617 4.640 0.000 0.000 0.200 72 D C 1.994 177.982 176.300 -0.521 0.000 0.978 72 D CA 1.150 55.012 54.000 -0.230 0.000 0.833 72 D CB -0.212 40.515 40.800 -0.122 0.000 0.961 72 D HN 0.223 nan 8.370 nan 0.000 0.470 73 A N 0.745 123.092 122.820 -0.788 0.000 1.841 73 A HA -0.177 4.144 4.320 0.000 0.000 0.216 73 A C 2.068 179.441 177.584 -0.352 0.000 1.199 73 A CA 1.203 52.701 52.037 -0.899 0.000 0.621 73 A CB -1.075 17.599 19.000 -0.544 0.000 0.835 73 A HN 0.240 nan 8.150 nan 0.000 0.445 74 L N 0.460 121.568 121.223 -0.192 0.000 2.129 74 L HA -0.205 4.135 4.340 0.000 0.000 0.212 74 L C 1.980 178.834 176.870 -0.027 0.000 1.087 74 L CA 2.043 56.848 54.840 -0.057 0.000 0.757 74 L CB -0.755 41.291 42.059 -0.023 0.000 0.896 74 L HN 0.387 nan 8.230 nan 0.000 0.434 75 N N -0.478 118.180 118.700 -0.071 0.000 2.142 75 N HA -0.106 4.634 4.740 0.000 0.000 0.186 75 N C 1.785 177.293 175.510 -0.004 0.000 1.023 75 N CA 1.477 54.511 53.050 -0.026 0.000 0.852 75 N CB -0.235 38.230 38.487 -0.035 0.000 0.998 75 N HN 0.485 nan 8.380 nan 0.000 0.424 76 A N 1.278 124.079 122.820 -0.031 0.000 1.898 76 A HA -0.003 4.317 4.320 0.000 0.000 0.216 76 A C 2.414 180.021 177.584 0.038 0.000 1.181 76 A CA 0.752 52.815 52.037 0.043 0.000 0.620 76 A CB -0.672 18.416 19.000 0.148 0.000 0.819 76 A HN 0.178 nan 8.150 nan 0.000 0.442 77 L N -0.635 120.594 121.223 0.010 0.000 2.046 77 L HA -0.212 4.128 4.340 0.000 0.000 0.208 77 L C 2.575 179.441 176.870 -0.007 0.000 1.077 77 L CA 1.648 56.483 54.840 -0.009 0.000 0.747 77 L CB -0.625 41.419 42.059 -0.025 0.000 0.896 77 L HN 0.464 nan 8.230 nan 0.000 0.432 78 E N -0.233 120.019 120.200 0.086 0.000 2.118 78 E HA -0.281 4.070 4.350 0.000 0.000 0.195 78 E C 2.040 178.704 176.600 0.107 0.000 0.992 78 E CA 1.318 57.835 56.400 0.195 0.000 0.804 78 E CB 0.013 29.835 29.700 0.203 0.000 0.741 78 E HN 0.334 nan 8.360 nan 0.000 0.458 79 E N 0.422 120.659 120.200 0.061 0.000 2.047 79 E HA -0.132 4.218 4.350 0.000 0.000 0.191 79 E C 1.951 178.564 176.600 0.022 0.000 0.987 79 E CA 1.744 58.170 56.400 0.043 0.000 0.799 79 E CB -0.318 29.405 29.700 0.039 0.000 0.752 79 E HN 0.059 nan 8.360 nan 0.000 0.449 80 T N 1.066 115.623 114.554 0.005 0.000 2.788 80 T HA -0.121 4.229 4.350 0.000 0.000 0.268 80 T C 1.683 176.354 174.700 -0.048 0.000 1.044 80 T CA 1.392 63.481 62.100 -0.018 0.000 1.139 80 T CB -0.156 68.696 68.868 -0.026 0.000 0.867 80 T HN 0.135 nan 8.240 nan 0.000 0.454 81 M N 1.445 120.995 119.600 -0.084 0.000 2.149 81 M HA -0.108 4.373 4.480 0.000 0.000 0.261 81 M C 2.249 178.526 176.300 -0.038 0.000 1.064 81 M CA 1.672 56.894 55.300 -0.131 0.000 1.102 81 M CB -0.692 31.746 32.600 -0.270 0.000 1.369 81 M HN 0.414 nan 8.290 nan 0.000 0.408 82 K N -1.876 118.531 120.400 0.012 0.000 2.242 82 K HA 0.045 4.366 4.320 0.000 0.000 0.200 82 K C 2.077 178.684 176.600 0.013 0.000 1.050 82 K CA 1.209 57.512 56.287 0.027 0.000 0.981 82 K CB -0.395 32.135 32.500 0.049 0.000 0.795 82 K HN 0.015 nan 8.250 nan 0.000 0.477 83 S N 0.945 116.650 115.700 0.009 0.000 2.383 83 S HA -0.170 4.300 4.470 0.000 0.000 0.229 83 S C 1.616 176.215 174.600 -0.002 0.000 1.030 83 S CA 1.694 59.897 58.200 0.006 0.000 1.002 83 S CB -0.196 63.008 63.200 0.006 0.000 0.829 83 S HN 0.507 nan 8.310 nan 0.000 0.467 84 E N 0.051 120.244 120.200 -0.012 0.000 2.463 84 E HA 0.319 4.669 4.350 0.000 0.000 0.193 84 E C 0.825 177.415 176.600 -0.016 0.000 1.041 84 E CA 0.460 56.849 56.400 -0.018 0.000 0.879 84 E CB -0.141 29.540 29.700 -0.031 0.000 0.997 84 E HN 0.530 nan 8.360 nan 0.000 0.478 85 G N 1.168 109.963 108.800 -0.009 0.000 2.395 85 G HA2 -0.290 3.671 3.960 0.000 0.000 0.300 85 G HA3 -0.290 3.671 3.960 0.000 0.000 0.300 85 G C 0.631 175.525 174.900 -0.010 0.000 0.998 85 G CA 0.841 45.940 45.100 -0.002 0.000 1.046 85 G HN 0.394 nan 8.290 nan 0.000 0.513 86 L N -0.965 120.241 121.223 -0.029 0.000 2.253 86 L HA 0.470 4.810 4.340 0.000 0.000 0.205 86 L C 1.628 178.480 176.870 -0.029 0.000 1.078 86 L CA 1.089 55.901 54.840 -0.046 0.000 0.805 86 L CB 0.068 42.070 42.059 -0.095 0.000 0.963 86 L HN 0.648 nan 8.230 nan 0.000 0.459 87 G N -0.451 108.346 108.800 -0.006 0.000 2.451 87 G HA2 0.445 4.405 3.960 0.000 0.000 0.292 87 G HA3 0.445 4.405 3.960 0.000 0.000 0.292 87 G C -1.895 173.101 174.900 0.160 0.000 1.427 87 G CA -0.435 44.702 45.100 0.062 0.000 0.792 87 G HN 0.093 nan 8.290 nan 0.000 0.498 88 E N 0.000 120.331 120.200 0.218 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.541 56.400 0.234 0.000 0.976 88 E CB 0.000 29.768 29.700 0.113 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440