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 3i1n_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N -0.875 119.526 120.400 0.003 0.000 3.010 2 K HA 0.449 4.769 4.320 0.000 0.000 0.205 2 K C 1.470 178.072 176.600 0.002 0.000 1.704 2 K CA 0.816 57.105 56.287 0.003 0.000 1.297 2 K CB -0.183 32.319 32.500 0.003 0.000 2.032 2 K HN 0.172 nan 8.250 nan 0.000 0.573 3 A N 1.774 124.595 122.820 0.002 0.000 2.119 3 A HA -0.093 4.227 4.320 0.000 0.000 0.217 3 A C 1.949 179.534 177.584 0.002 0.000 1.153 3 A CA 1.502 53.540 52.037 0.002 0.000 0.692 3 A CB -0.281 18.720 19.000 0.002 0.000 0.799 3 A HN 0.192 nan 8.150 nan 0.000 0.458 4 K N 0.188 120.590 120.400 0.002 0.000 2.007 4 K HA -0.143 4.177 4.320 0.000 0.000 0.206 4 K C 1.816 178.417 176.600 0.002 0.000 1.047 4 K CA 1.499 57.787 56.287 0.002 0.000 0.937 4 K CB -0.181 32.321 32.500 0.002 0.000 0.718 4 K HN 0.642 nan 8.250 nan 0.000 0.438 5 E N 0.945 121.146 120.200 0.002 0.000 2.028 5 E HA -0.164 4.186 4.350 0.000 0.000 0.191 5 E C 0.666 177.266 176.600 0.001 0.000 0.988 5 E CA 0.014 56.414 56.400 0.001 0.000 0.799 5 E CB -0.352 29.348 29.700 0.001 0.000 0.755 5 E HN 0.089 nan 8.360 nan 0.000 0.447 6 L N 1.951 123.175 121.223 0.001 0.000 2.720 6 L HA -0.145 4.195 4.340 0.000 0.000 0.289 6 L C 0.137 177.008 176.870 0.001 0.000 1.232 6 L CA 0.898 55.739 54.840 0.001 0.000 0.915 6 L CB -0.689 41.371 42.059 0.001 0.000 1.184 6 L HN 0.254 nan 8.230 nan 0.000 0.491 7 R N 3.138 123.638 120.500 0.001 0.000 2.855 7 R HA -0.185 4.155 4.340 0.000 0.000 0.288 7 R C -0.212 176.088 176.300 0.001 0.000 0.942 7 R CA 1.294 57.394 56.100 0.001 0.000 0.705 7 R CB -1.453 28.848 30.300 0.001 0.000 1.791 7 R HN 0.776 nan 8.270 nan 0.000 0.478 8 E N 1.658 121.859 120.200 0.000 0.000 2.798 8 E HA 0.229 4.579 4.350 0.000 0.000 0.170 8 E C -1.198 175.402 176.600 -0.000 0.000 0.912 8 E CA 0.185 56.586 56.400 0.000 0.000 1.349 8 E CB 0.201 29.901 29.700 0.000 0.000 1.023 8 E HN 0.531 nan 8.360 nan 0.000 0.475 9 K N -1.196 119.204 120.400 -0.000 0.000 6.403 9 K HA -0.108 4.212 4.320 0.000 0.000 0.612 9 K C 0.038 176.638 176.600 -0.001 0.000 2.544 9 K CA 0.871 57.158 56.287 -0.000 0.000 1.989 9 K CB -1.121 31.378 32.500 -0.001 0.000 2.658 9 K HN 0.049 nan 8.250 nan 0.000 0.189 10 S N 1.085 116.785 115.700 -0.001 0.000 2.558 10 S HA 0.033 4.503 4.470 0.000 0.000 0.217 10 S C 1.359 175.958 174.600 -0.001 0.000 0.975 10 S CA 0.362 58.561 58.200 -0.001 0.000 0.912 10 S CB 0.422 63.622 63.200 -0.001 0.000 0.776 10 S HN 0.363 nan 8.310 nan 0.000 0.526 11 V N 1.564 121.477 119.914 -0.002 0.000 2.581 11 V HA 0.025 4.145 4.120 0.000 0.000 0.240 11 V C 2.397 178.489 176.094 -0.002 0.000 1.054 11 V CA 0.772 63.071 62.300 -0.002 0.000 1.076 11 V CB -0.382 31.440 31.823 -0.002 0.000 0.748 11 V HN 0.306 nan 8.190 nan 0.000 0.474 12 E N 0.520 120.719 120.200 -0.002 0.000 2.048 12 E HA -0.336 4.014 4.350 0.000 0.000 0.202 12 E C 2.149 178.749 176.600 -0.001 0.000 1.021 12 E CA 2.015 58.414 56.400 -0.001 0.000 0.825 12 E CB -0.136 29.563 29.700 -0.001 0.000 0.756 12 E HN 0.639 nan 8.360 nan 0.000 0.454 13 E N 0.156 120.355 120.200 -0.001 0.000 2.150 13 E HA -0.139 4.211 4.350 0.000 0.000 0.193 13 E C 2.026 178.625 176.600 -0.001 0.000 0.985 13 E CA 0.131 56.530 56.400 -0.001 0.000 0.814 13 E CB 0.074 29.774 29.700 -0.000 0.000 0.752 13 E HN 0.065 nan 8.360 nan 0.000 0.466 14 L N 1.253 122.475 121.223 -0.002 0.000 2.349 14 L HA -0.153 4.187 4.340 0.000 0.000 0.220 14 L C 1.252 178.121 176.870 -0.003 0.000 1.130 14 L CA 1.599 56.438 54.840 -0.002 0.000 0.791 14 L CB -0.905 41.152 42.059 -0.003 0.000 0.918 14 L HN 0.241 nan 8.230 nan 0.000 0.444 15 N N -1.870 116.828 118.700 -0.003 0.000 2.368 15 N HA -0.089 4.651 4.740 0.000 0.000 0.178 15 N C 1.494 177.002 175.510 -0.002 0.000 1.021 15 N CA 1.184 54.232 53.050 -0.003 0.000 0.875 15 N CB 0.172 38.657 38.487 -0.003 0.000 1.020 15 N HN 0.232 nan 8.380 nan 0.000 0.433 16 T N 1.251 115.805 114.554 -0.001 0.000 2.652 16 T HA -0.219 4.131 4.350 0.000 0.000 0.267 16 T C 1.698 176.399 174.700 0.001 0.000 1.039 16 T CA 1.570 63.671 62.100 0.000 0.000 1.153 16 T CB -0.444 68.425 68.868 0.001 0.000 0.863 16 T HN 0.317 nan 8.240 nan 0.000 0.428 17 E N 1.692 121.893 120.200 0.001 0.000 2.072 17 E HA -0.212 4.138 4.350 0.000 0.000 0.218 17 E C 2.042 178.643 176.600 0.002 0.000 1.051 17 E CA 1.408 57.809 56.400 0.002 0.000 0.880 17 E CB -0.980 28.720 29.700 0.000 0.000 0.783 17 E HN 0.293 nan 8.360 nan 0.000 0.473 18 L N -0.414 120.808 121.223 -0.001 0.000 2.127 18 L HA -0.143 4.197 4.340 0.000 0.000 0.211 18 L C 2.313 179.181 176.870 -0.003 0.000 1.089 18 L CA 1.416 56.253 54.840 -0.005 0.000 0.757 18 L CB -0.696 41.358 42.059 -0.010 0.000 0.899 18 L HN 0.322 nan 8.230 nan 0.000 0.434 19 L N -0.473 120.750 121.223 -0.000 0.000 2.072 19 L HA -0.135 4.205 4.340 0.000 0.000 0.205 19 L C 2.155 179.032 176.870 0.011 0.000 1.079 19 L CA 1.397 56.239 54.840 0.003 0.000 0.752 19 L CB -1.242 40.818 42.059 0.002 0.000 0.906 19 L HN 0.295 nan 8.230 nan 0.000 0.436 20 N N -0.514 118.193 118.700 0.010 0.000 2.005 20 N HA -0.246 4.494 4.740 0.000 0.000 0.199 20 N C 1.833 177.360 175.510 0.029 0.000 1.054 20 N CA 1.737 54.795 53.050 0.015 0.000 0.864 20 N CB -0.296 38.196 38.487 0.009 0.000 1.063 20 N HN 0.172 nan 8.380 nan 0.000 0.428 21 L N 0.275 121.515 121.223 0.029 0.000 1.978 21 L HA -0.230 4.110 4.340 0.000 0.000 0.218 21 L C 2.291 179.201 176.870 0.066 0.000 1.075 21 L CA 0.926 55.794 54.840 0.047 0.000 0.767 21 L CB -0.908 41.169 42.059 0.030 0.000 0.890 21 L HN 0.316 nan 8.230 nan 0.000 0.434 22 L N -0.079 121.160 121.223 0.026 0.000 1.925 22 L HA -0.226 4.114 4.340 0.000 0.000 0.232 22 L C 2.746 179.649 176.870 0.055 0.000 1.089 22 L CA 1.834 56.676 54.840 0.003 0.000 0.806 22 L CB -0.945 41.104 42.059 -0.017 0.000 0.899 22 L HN 0.184 nan 8.230 nan 0.000 0.435 23 R N 0.098 120.624 120.500 0.044 0.000 2.009 23 R HA -0.107 4.233 4.340 0.000 0.000 0.146 23 R C 1.840 178.190 176.300 0.083 0.000 0.735 23 R CA 0.962 57.099 56.100 0.061 0.000 1.462 23 R CB -1.400 28.919 30.300 0.033 0.000 0.579 23 R HN 0.461 nan 8.270 nan 0.000 0.633 24 E N 1.309 121.537 120.200 0.047 0.000 2.154 24 E HA -0.307 4.043 4.350 0.000 0.000 0.240 24 E C 1.805 178.433 176.600 0.048 0.000 1.059 24 E CA 1.593 58.012 56.400 0.031 0.000 0.954 24 E CB -0.555 29.149 29.700 0.008 0.000 0.842 24 E HN 0.414 nan 8.360 nan 0.000 0.508 25 Q N -0.649 119.183 119.800 0.053 0.000 2.561 25 Q HA -0.137 4.203 4.340 0.000 0.000 0.217 25 Q C 1.624 177.682 176.000 0.096 0.000 0.980 25 Q CA 0.563 56.397 55.803 0.051 0.000 0.927 25 Q CB -0.025 28.741 28.738 0.046 0.000 0.980 25 Q HN 0.253 nan 8.270 nan 0.000 0.525 26 F N -0.883 119.060 119.950 -0.011 0.000 2.480 26 F HA 0.135 4.662 4.527 -0.000 0.000 0.280 26 F C 1.444 177.239 175.800 -0.008 0.000 1.002 26 F CA 0.543 58.538 58.000 -0.009 0.000 1.325 26 F CB 0.038 39.034 39.000 -0.007 0.000 1.134 26 F HN 0.015 nan 8.300 nan 0.000 0.646 27 N N 1.014 119.790 118.700 0.127 0.000 2.106 27 N HA -0.148 4.592 4.740 0.000 0.000 0.188 27 N C 1.961 177.424 175.510 -0.077 0.000 1.029 27 N CA 1.418 54.481 53.050 0.022 0.000 0.848 27 N CB -0.242 38.312 38.487 0.111 0.000 1.007 27 N HN 0.256 nan 8.380 nan 0.000 0.423 28 L N 1.218 122.415 121.223 -0.044 0.000 1.997 28 L HA -0.261 4.079 4.340 0.000 0.000 0.216 28 L C 2.781 179.589 176.870 -0.102 0.000 1.074 28 L CA 1.416 56.220 54.840 -0.060 0.000 0.763 28 L CB -0.425 41.607 42.059 -0.046 0.000 0.890 28 L HN 0.266 nan 8.230 nan 0.000 0.434 29 R N -0.666 119.744 120.500 -0.149 0.000 2.082 29 R HA -0.199 4.141 4.340 0.000 0.000 0.234 29 R C 2.375 178.534 176.300 -0.235 0.000 1.136 29 R CA 1.632 57.618 56.100 -0.189 0.000 0.935 29 R CB -0.159 30.002 30.300 -0.231 0.000 0.842 29 R HN 0.228 nan 8.270 nan 0.000 0.430 30 M N 0.713 120.087 119.600 -0.377 0.000 2.082 30 M HA -0.251 4.229 4.480 0.000 0.000 0.258 30 M C 2.259 178.465 176.300 -0.157 0.000 1.069 30 M CA 1.712 56.822 55.300 -0.317 0.000 1.102 30 M CB -1.191 31.177 32.600 -0.386 0.000 1.336 30 M HN 0.287 nan 8.290 nan 0.000 0.404 31 Q N -0.559 119.169 119.800 -0.120 0.000 2.020 31 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 31 Q C 2.005 177.971 176.000 -0.057 0.000 0.982 31 Q CA 2.072 57.836 55.803 -0.066 0.000 0.838 31 Q CB -0.057 28.654 28.738 -0.045 0.000 0.899 31 Q HN 0.488 nan 8.270 nan 0.000 0.423 32 A N 0.715 123.496 122.820 -0.065 0.000 1.898 32 A HA -0.066 4.254 4.320 0.000 0.000 0.216 32 A C 2.257 179.813 177.584 -0.047 0.000 1.181 32 A CA 1.626 53.634 52.037 -0.047 0.000 0.620 32 A CB -0.944 18.027 19.000 -0.048 0.000 0.819 32 A HN 0.559 nan 8.150 nan 0.000 0.442 33 A N 0.133 122.914 122.820 -0.065 0.000 2.067 33 A HA 0.030 4.350 4.320 0.000 0.000 0.219 33 A C 2.011 179.568 177.584 -0.046 0.000 1.158 33 A CA 1.657 53.660 52.037 -0.057 0.000 0.661 33 A CB -0.701 18.253 19.000 -0.075 0.000 0.801 33 A HN 1.028 nan 8.150 nan 0.000 0.452 34 S N -1.487 114.185 115.700 -0.047 0.000 2.677 34 S HA 0.423 4.893 4.470 0.000 0.000 0.246 34 S C 1.283 175.869 174.600 -0.023 0.000 1.005 34 S CA 0.767 58.946 58.200 -0.035 0.000 1.062 34 S CB -0.696 62.482 63.200 -0.037 0.000 0.778 34 S HN 1.780 nan 8.310 nan 0.000 0.461 35 G N 0.747 109.534 108.800 -0.021 0.000 2.302 35 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 35 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 35 G C 0.306 175.199 174.900 -0.012 0.000 0.995 35 G CA 0.774 45.865 45.100 -0.014 0.000 0.622 35 G HN 0.639 nan 8.290 nan 0.000 0.538 36 Q N -0.662 119.129 119.800 -0.014 0.000 2.722 36 Q HA 0.728 5.068 4.340 0.000 0.000 0.187 36 Q C 0.983 176.978 176.000 -0.009 0.000 1.110 36 Q CA -0.380 55.417 55.803 -0.010 0.000 0.798 36 Q CB 0.529 29.261 28.738 -0.010 0.000 3.872 36 Q HN 0.745 nan 8.270 nan 0.000 0.411 37 L N 1.274 122.494 121.223 -0.006 0.000 3.010 37 L HA -0.265 4.075 4.340 0.000 0.000 0.571 37 L C -0.072 176.806 176.870 0.012 0.000 1.001 37 L CA -0.171 54.669 54.840 0.000 0.000 1.301 37 L CB 0.109 42.163 42.059 -0.009 0.000 1.494 37 L HN 0.797 nan 8.230 nan 0.000 0.722 38 Q N 2.144 121.957 119.800 0.022 0.000 2.089 38 Q HA -0.010 4.330 4.340 0.000 0.000 0.195 38 Q C 0.579 176.610 176.000 0.052 0.000 0.963 38 Q CA 1.972 57.792 55.803 0.028 0.000 0.834 38 Q CB 0.082 28.835 28.738 0.024 0.000 0.906 38 Q HN 0.760 nan 8.270 nan 0.000 0.452 39 Q N 0.438 120.292 119.800 0.091 0.000 2.509 39 Q HA 0.332 4.672 4.340 0.000 0.000 0.230 39 Q C 0.224 176.355 176.000 0.218 0.000 1.089 39 Q CA 0.102 56.030 55.803 0.207 0.000 0.901 39 Q CB 1.185 30.123 28.738 0.333 0.000 1.208 39 Q HN 0.141 nan 8.270 nan 0.000 0.529 40 S N 2.077 117.873 115.700 0.160 0.000 2.399 40 S HA -0.279 4.192 4.470 0.000 0.000 0.231 40 S C 1.614 176.263 174.600 0.082 0.000 1.022 40 S CA 1.446 59.697 58.200 0.084 0.000 0.983 40 S CB -0.931 62.304 63.200 0.059 0.000 0.803 40 S HN 0.943 nan 8.310 nan 0.000 0.480 41 H N 0.435 119.502 119.070 -0.006 0.000 2.538 41 H HA 0.012 4.568 4.556 0.000 0.000 0.294 41 H C 1.629 176.955 175.328 -0.003 0.000 1.083 41 H CA 0.849 56.895 56.048 -0.004 0.000 1.233 41 H CB -0.348 29.413 29.762 -0.003 0.000 1.360 41 H HN 0.224 nan 8.280 nan 0.000 0.571 42 L N 0.917 121.850 121.223 -0.484 0.000 1.937 42 L HA -0.122 4.218 4.340 0.000 0.000 0.213 42 L C 2.541 179.306 176.870 -0.174 0.000 1.077 42 L CA 1.489 56.089 54.840 -0.400 0.000 0.758 42 L CB -1.212 40.682 42.059 -0.276 0.000 0.888 42 L HN 0.392 nan 8.230 nan 0.000 0.433 43 L N -0.556 120.606 121.223 -0.102 0.000 2.184 43 L HA -0.435 3.905 4.340 0.000 0.000 0.236 43 L C 2.530 179.371 176.870 -0.049 0.000 1.120 43 L CA 2.245 57.050 54.840 -0.059 0.000 0.844 43 L CB -0.967 41.070 42.059 -0.038 0.000 0.932 43 L HN 0.321 nan 8.230 nan 0.000 0.450 44 K N 0.506 120.881 120.400 -0.041 0.000 1.988 44 K HA -0.206 4.114 4.320 0.000 0.000 0.221 44 K C 1.011 177.596 176.600 -0.025 0.000 1.053 44 K CA 1.676 57.950 56.287 -0.021 0.000 0.959 44 K CB -0.452 32.048 32.500 -0.001 0.000 0.728 44 K HN 0.525 nan 8.250 nan 0.000 0.447 45 Q N -0.369 119.409 119.800 -0.037 0.000 2.524 45 Q HA 0.161 4.501 4.340 0.000 0.000 0.246 45 Q C 0.708 176.682 176.000 -0.043 0.000 1.063 45 Q CA 0.299 56.081 55.803 -0.035 0.000 0.945 45 Q CB 1.081 29.794 28.738 -0.041 0.000 1.292 45 Q HN 0.155 nan 8.270 nan 0.000 0.518 46 V N -1.530 118.366 119.914 -0.029 0.000 0.597 46 V HA -0.454 3.666 4.120 0.000 0.000 0.092 46 V C 2.080 178.167 176.094 -0.012 0.000 1.770 46 V CA 1.847 64.134 62.300 -0.021 0.000 3.378 46 V CB -1.692 30.113 31.823 -0.030 0.000 0.663 46 V HN 1.024 nan 8.190 nan 0.000 0.683 47 R N 0.048 120.540 120.500 -0.014 0.000 2.134 47 R HA -0.238 4.102 4.340 0.000 0.000 0.248 47 R C 2.320 178.617 176.300 -0.004 0.000 1.143 47 R CA 2.612 58.708 56.100 -0.007 0.000 0.957 47 R CB -0.262 30.033 30.300 -0.009 0.000 0.867 47 R HN 0.654 nan 8.270 nan 0.000 0.441 48 R N -0.126 120.370 120.500 -0.007 0.000 2.093 48 R HA -0.052 4.288 4.340 0.000 0.000 0.224 48 R C 1.789 178.088 176.300 -0.002 0.000 1.101 48 R CA 1.079 57.178 56.100 -0.003 0.000 0.979 48 R CB -0.368 29.930 30.300 -0.003 0.000 0.877 48 R HN 0.284 nan 8.270 nan 0.000 0.441 49 D N 0.651 121.048 120.400 -0.005 0.000 2.084 49 D HA -0.119 4.521 4.640 0.000 0.000 0.194 49 D C 2.069 178.368 176.300 -0.001 0.000 0.990 49 D CA 0.920 54.919 54.000 -0.003 0.000 0.826 49 D CB -0.405 40.392 40.800 -0.005 0.000 0.971 49 D HN -0.111 nan 8.370 nan 0.000 0.453 50 V N 1.572 121.486 119.914 0.000 0.000 2.277 50 V HA -0.351 3.769 4.120 0.000 0.000 0.253 50 V C 2.520 178.616 176.094 0.003 0.000 1.067 50 V CA 2.169 64.470 62.300 0.003 0.000 1.047 50 V CB -0.972 30.854 31.823 0.005 0.000 0.649 50 V HN 0.245 nan 8.190 nan 0.000 0.447 51 A N -0.080 122.741 122.820 0.002 0.000 1.892 51 A HA -0.299 4.021 4.320 0.000 0.000 0.218 51 A C 2.324 179.910 177.584 0.002 0.000 1.188 51 A CA 2.378 54.417 52.037 0.002 0.000 0.631 51 A CB -0.551 18.450 19.000 0.002 0.000 0.822 51 A HN 0.597 nan 8.150 nan 0.000 0.447 52 R N -0.810 119.691 120.500 0.002 0.000 2.073 52 R HA -0.061 4.279 4.340 0.000 0.000 0.234 52 R C 1.987 178.288 176.300 0.002 0.000 1.134 52 R CA 1.371 57.472 56.100 0.002 0.000 0.952 52 R CB -0.768 29.533 30.300 0.002 0.000 0.850 52 R HN 0.368 nan 8.270 nan 0.000 0.433 53 V N 1.938 121.853 119.914 0.001 0.000 2.380 53 V HA -0.290 3.830 4.120 0.000 0.000 0.251 53 V C 2.054 178.149 176.094 0.001 0.000 1.063 53 V CA 1.872 64.173 62.300 0.001 0.000 1.055 53 V CB -0.438 31.386 31.823 0.002 0.000 0.657 53 V HN 0.353 nan 8.190 nan 0.000 0.455 54 K N -0.959 119.442 120.400 0.002 0.000 2.186 54 K HA -0.031 4.289 4.320 0.000 0.000 0.202 54 K C 2.287 178.888 176.600 0.002 0.000 1.052 54 K CA 1.259 57.547 56.287 0.002 0.000 0.965 54 K CB -0.329 32.173 32.500 0.002 0.000 0.746 54 K HN 0.377 nan 8.250 nan 0.000 0.457 55 T N 1.732 116.287 114.554 0.002 0.000 2.652 55 T HA -0.084 4.266 4.350 0.000 0.000 0.267 55 T C 0.584 175.284 174.700 0.001 0.000 1.039 55 T CA 0.818 62.919 62.100 0.002 0.000 1.153 55 T CB -0.110 68.759 68.868 0.002 0.000 0.863 55 T HN -0.098 nan 8.240 nan 0.000 0.428 56 L N 2.424 123.648 121.223 0.001 0.000 2.485 56 L HA 0.189 4.529 4.340 0.000 0.000 0.275 56 L C 0.937 177.807 176.870 0.001 0.000 1.207 56 L CA 0.511 55.352 54.840 0.001 0.000 0.855 56 L CB 0.539 42.599 42.059 0.001 0.000 1.114 56 L HN 0.445 nan 8.230 nan 0.000 0.485 57 L N 2.324 123.548 121.223 0.001 0.000 2.614 57 L HA -0.262 4.078 4.340 0.000 0.000 0.448 57 L C 0.621 177.492 176.870 0.000 0.000 0.707 57 L CA 1.772 56.612 54.840 0.000 0.000 3.083 57 L CB -1.206 40.853 42.059 0.000 0.000 0.738 57 L HN 0.710 nan 8.230 nan 0.000 0.734 58 N N 0.540 119.241 118.700 0.001 0.000 2.251 58 N HA 0.233 4.973 4.740 0.000 0.000 0.217 58 N C 0.999 176.510 175.510 0.001 0.000 1.124 58 N CA 0.790 53.841 53.050 0.001 0.000 0.843 58 N CB 0.186 38.674 38.487 0.001 0.000 1.024 58 N HN 0.888 nan 8.380 nan 0.000 0.501 59 E N -2.336 117.865 120.200 0.001 0.000 2.617 59 E HA 0.125 4.475 4.350 0.000 0.000 0.208 59 E C 1.396 177.997 176.600 0.001 0.000 0.888 59 E CA -0.076 56.324 56.400 0.001 0.000 1.485 59 E CB -0.202 29.498 29.700 0.001 0.000 1.482 59 E HN 0.071 nan 8.360 nan 0.000 0.813 60 K N 1.169 121.570 120.400 0.001 0.000 2.076 60 K HA 0.268 4.588 4.320 0.000 0.000 0.204 60 K C 0.700 177.301 176.600 0.000 0.000 1.051 60 K CA 1.035 57.322 56.287 0.000 0.000 0.949 60 K CB 0.047 32.547 32.500 0.000 0.000 0.726 60 K HN 0.208 nan 8.250 nan 0.000 0.443 61 A N -0.719 122.101 122.820 0.000 0.000 2.264 61 A HA 0.523 4.843 4.320 0.000 0.000 0.304 61 A C 0.984 178.568 177.584 0.000 0.000 1.100 61 A CA -0.055 51.982 52.037 -0.000 0.000 0.839 61 A CB 0.300 19.300 19.000 -0.000 0.000 1.121 61 A HN 0.567 nan 8.150 nan 0.000 0.496 62 G N -1.181 107.619 108.800 0.000 0.000 2.302 62 G HA2 0.103 4.063 3.960 0.000 0.000 0.263 62 G HA3 0.103 4.063 3.960 0.000 0.000 0.263 62 G C 0.598 175.498 174.900 0.000 0.000 0.995 62 G CA 1.297 46.397 45.100 0.000 0.000 0.622 62 G HN 2.277 nan 8.290 nan 0.000 0.538 63 A N 0.000 122.820 122.820 0.000 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 0.000 0.000 0.836 63 A CB 0.000 19.000 19.000 0.000 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486