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 3oat_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 32.602 32.600 0.002 0.000 1.302 2 K N -0.904 119.498 120.400 0.003 0.000 2.763 2 K HA 0.499 4.819 4.320 0.000 0.000 0.207 2 K C 1.461 178.062 176.600 0.002 0.000 1.532 2 K CA 0.900 57.189 56.287 0.003 0.000 1.059 2 K CB -0.206 32.296 32.500 0.003 0.000 1.854 2 K HN 0.192 nan 8.250 nan 0.000 0.497 3 A N 1.815 124.637 122.820 0.002 0.000 2.067 3 A HA -0.110 4.210 4.320 0.000 0.000 0.219 3 A C 1.969 179.554 177.584 0.002 0.000 1.158 3 A CA 1.496 53.534 52.037 0.002 0.000 0.661 3 A CB -0.317 18.685 19.000 0.002 0.000 0.801 3 A HN 0.201 nan 8.150 nan 0.000 0.452 4 K N 0.200 120.601 120.400 0.002 0.000 1.984 4 K HA -0.179 4.142 4.320 0.000 0.000 0.209 4 K C 1.862 178.462 176.600 0.001 0.000 1.046 4 K CA 1.727 58.015 56.287 0.002 0.000 0.934 4 K CB -0.214 32.288 32.500 0.002 0.000 0.717 4 K HN 0.649 nan 8.250 nan 0.000 0.438 5 E N 0.808 121.009 120.200 0.001 0.000 2.047 5 E HA -0.153 4.197 4.350 0.000 0.000 0.191 5 E C 0.616 177.217 176.600 0.001 0.000 0.987 5 E CA -0.039 56.361 56.400 0.001 0.000 0.799 5 E CB -0.256 29.445 29.700 0.001 0.000 0.752 5 E HN 0.097 nan 8.360 nan 0.000 0.449 6 L N 1.947 123.171 121.223 0.001 0.000 2.640 6 L HA -0.114 4.226 4.340 0.000 0.000 0.280 6 L C 0.119 176.989 176.870 0.001 0.000 1.229 6 L CA 0.729 55.570 54.840 0.001 0.000 0.919 6 L CB -0.560 41.500 42.059 0.001 0.000 1.168 6 L HN 0.188 nan 8.230 nan 0.000 0.496 7 R N 3.174 123.674 120.500 0.001 0.000 2.855 7 R HA -0.194 4.146 4.340 0.000 0.000 0.288 7 R C -0.244 176.056 176.300 0.001 0.000 0.942 7 R CA 1.293 57.393 56.100 0.001 0.000 0.705 7 R CB -1.526 28.774 30.300 0.001 0.000 1.791 7 R HN 0.783 nan 8.270 nan 0.000 0.478 8 E N 1.595 121.795 120.200 0.000 0.000 2.904 8 E HA 0.222 4.572 4.350 0.000 0.000 0.162 8 E C -1.196 175.404 176.600 -0.000 0.000 0.909 8 E CA 0.169 56.570 56.400 0.000 0.000 1.368 8 E CB 0.173 29.873 29.700 0.000 0.000 1.007 8 E HN 0.520 nan 8.360 nan 0.000 0.451 9 K N -0.976 119.424 120.400 -0.000 0.000 6.650 9 K HA -0.127 4.193 4.320 0.000 0.000 0.632 9 K C -0.034 176.565 176.600 -0.001 0.000 2.550 9 K CA 0.897 57.184 56.287 -0.001 0.000 1.969 9 K CB -1.058 31.442 32.500 -0.001 0.000 2.515 9 K HN 0.078 nan 8.250 nan 0.000 0.176 10 S N 1.382 117.082 115.700 -0.001 0.000 2.593 10 S HA 0.046 4.516 4.470 0.000 0.000 0.217 10 S C 1.336 175.936 174.600 -0.002 0.000 0.966 10 S CA 0.254 58.453 58.200 -0.001 0.000 0.914 10 S CB 0.478 63.678 63.200 -0.001 0.000 0.776 10 S HN 0.371 nan 8.310 nan 0.000 0.523 11 V N 1.569 121.482 119.914 -0.002 0.000 2.672 11 V HA 0.035 4.155 4.120 0.000 0.000 0.242 11 V C 2.405 178.498 176.094 -0.002 0.000 1.059 11 V CA 0.802 63.101 62.300 -0.002 0.000 1.081 11 V CB -0.308 31.513 31.823 -0.003 0.000 0.752 11 V HN 0.346 nan 8.190 nan 0.000 0.472 12 E N 0.468 120.667 120.200 -0.002 0.000 2.038 12 E HA -0.304 4.046 4.350 0.000 0.000 0.195 12 E C 2.151 178.750 176.600 -0.002 0.000 1.000 12 E CA 1.754 58.153 56.400 -0.002 0.000 0.803 12 E CB -0.043 29.656 29.700 -0.001 0.000 0.750 12 E HN 0.641 nan 8.360 nan 0.000 0.448 13 E N 0.310 120.509 120.200 -0.001 0.000 2.077 13 E HA -0.147 4.203 4.350 0.000 0.000 0.193 13 E C 2.014 178.614 176.600 -0.001 0.000 0.989 13 E CA 0.267 56.667 56.400 -0.001 0.000 0.800 13 E CB 0.054 29.754 29.700 -0.000 0.000 0.746 13 E HN 0.064 nan 8.360 nan 0.000 0.452 14 L N 1.360 122.582 121.223 -0.002 0.000 2.447 14 L HA -0.165 4.175 4.340 0.000 0.000 0.225 14 L C 1.201 178.069 176.870 -0.003 0.000 1.148 14 L CA 1.587 56.425 54.840 -0.002 0.000 0.808 14 L CB -0.990 41.067 42.059 -0.003 0.000 0.928 14 L HN 0.233 nan 8.230 nan 0.000 0.448 15 N N -1.886 116.812 118.700 -0.003 0.000 2.278 15 N HA -0.091 4.649 4.740 0.000 0.000 0.181 15 N C 1.512 177.020 175.510 -0.003 0.000 1.023 15 N CA 1.152 54.199 53.050 -0.004 0.000 0.862 15 N CB 0.074 38.558 38.487 -0.004 0.000 1.003 15 N HN 0.159 nan 8.380 nan 0.000 0.431 16 T N 1.176 115.729 114.554 -0.002 0.000 2.720 16 T HA -0.213 4.137 4.350 0.000 0.000 0.268 16 T C 1.729 176.429 174.700 0.000 0.000 1.037 16 T CA 1.613 63.713 62.100 -0.000 0.000 1.144 16 T CB -0.309 68.559 68.868 -0.000 0.000 0.864 16 T HN 0.374 nan 8.240 nan 0.000 0.444 17 E N 1.606 121.806 120.200 0.000 0.000 2.013 17 E HA -0.159 4.191 4.350 0.000 0.000 0.202 17 E C 2.115 178.716 176.600 0.001 0.000 1.018 17 E CA 1.246 57.647 56.400 0.001 0.000 0.834 17 E CB -0.981 28.719 29.700 0.000 0.000 0.770 17 E HN 0.267 nan 8.360 nan 0.000 0.459 18 L N -0.230 120.992 121.223 -0.002 0.000 2.043 18 L HA -0.165 4.175 4.340 0.000 0.000 0.212 18 L C 2.334 179.201 176.870 -0.004 0.000 1.075 18 L CA 1.654 56.491 54.840 -0.006 0.000 0.752 18 L CB -0.799 41.254 42.059 -0.010 0.000 0.891 18 L HN 0.339 nan 8.230 nan 0.000 0.432 19 L N -0.336 120.886 121.223 -0.003 0.000 2.141 19 L HA -0.169 4.171 4.340 0.000 0.000 0.209 19 L C 2.174 179.049 176.870 0.008 0.000 1.094 19 L CA 1.430 56.270 54.840 0.000 0.000 0.763 19 L CB -1.297 40.762 42.059 -0.000 0.000 0.908 19 L HN 0.341 nan 8.230 nan 0.000 0.437 20 N N -0.685 118.021 118.700 0.009 0.000 2.006 20 N HA -0.179 4.561 4.740 0.000 0.000 0.196 20 N C 1.792 177.319 175.510 0.028 0.000 1.057 20 N CA 1.389 54.447 53.050 0.014 0.000 0.853 20 N CB -0.213 38.280 38.487 0.009 0.000 1.051 20 N HN 0.164 nan 8.380 nan 0.000 0.423 21 L N 0.435 121.675 121.223 0.029 0.000 1.941 21 L HA -0.230 4.110 4.340 0.000 0.000 0.224 21 L C 2.229 179.138 176.870 0.066 0.000 1.081 21 L CA 0.864 55.734 54.840 0.049 0.000 0.784 21 L CB -1.123 40.956 42.059 0.033 0.000 0.894 21 L HN 0.262 nan 8.230 nan 0.000 0.436 22 L N -0.101 121.134 121.223 0.021 0.000 2.035 22 L HA -0.271 4.069 4.340 0.000 0.000 0.243 22 L C 2.636 179.531 176.870 0.042 0.000 1.100 22 L CA 1.951 56.785 54.840 -0.009 0.000 0.835 22 L CB -0.828 41.216 42.059 -0.026 0.000 0.927 22 L HN 0.218 nan 8.230 nan 0.000 0.442 23 R N -0.079 120.444 120.500 0.037 0.000 0.636 23 R HA -0.067 4.273 4.340 0.000 0.000 0.050 23 R C 1.735 178.085 176.300 0.082 0.000 0.437 23 R CA 0.595 56.729 56.100 0.057 0.000 2.156 23 R CB -1.315 29.003 30.300 0.030 0.000 0.476 23 R HN 0.471 nan 8.270 nan 0.000 0.806 24 E N 1.154 121.383 120.200 0.047 0.000 2.520 24 E HA -0.373 3.977 4.350 0.000 0.000 0.248 24 E C 1.715 178.348 176.600 0.054 0.000 0.958 24 E CA 2.014 58.433 56.400 0.033 0.000 1.105 24 E CB -0.777 28.928 29.700 0.008 0.000 1.086 24 E HN 0.473 nan 8.360 nan 0.000 0.523 25 Q N -0.440 119.394 119.800 0.056 0.000 2.308 25 Q HA -0.185 4.155 4.340 0.000 0.000 0.209 25 Q C 1.988 178.042 176.000 0.090 0.000 0.985 25 Q CA 1.450 57.285 55.803 0.053 0.000 0.881 25 Q CB -0.098 28.669 28.738 0.048 0.000 0.917 25 Q HN 0.345 nan 8.270 nan 0.000 0.443 26 F N -0.307 119.636 119.950 -0.011 0.000 2.315 26 F HA 0.085 4.612 4.527 -0.000 0.000 0.284 26 F C 1.536 177.331 175.800 -0.008 0.000 1.049 26 F CA 1.039 59.033 58.000 -0.008 0.000 1.323 26 F CB -0.162 38.834 39.000 -0.007 0.000 1.113 26 F HN 0.025 nan 8.300 nan 0.000 0.544 27 N N 0.966 119.783 118.700 0.195 0.000 2.069 27 N HA -0.205 4.535 4.740 0.000 0.000 0.191 27 N C 2.000 177.469 175.510 -0.068 0.000 1.031 27 N CA 1.578 54.672 53.050 0.073 0.000 0.852 27 N CB -0.334 38.236 38.487 0.138 0.000 1.018 27 N HN 0.279 nan 8.380 nan 0.000 0.423 28 L N 1.117 122.317 121.223 -0.038 0.000 1.997 28 L HA -0.253 4.087 4.340 0.000 0.000 0.216 28 L C 2.767 179.575 176.870 -0.102 0.000 1.074 28 L CA 1.366 56.172 54.840 -0.057 0.000 0.763 28 L CB -0.350 41.684 42.059 -0.042 0.000 0.890 28 L HN 0.254 nan 8.230 nan 0.000 0.434 29 R N -0.729 119.681 120.500 -0.149 0.000 2.080 29 R HA -0.207 4.133 4.340 0.000 0.000 0.236 29 R C 2.361 178.518 176.300 -0.239 0.000 1.137 29 R CA 1.632 57.620 56.100 -0.188 0.000 0.943 29 R CB -0.148 30.018 30.300 -0.223 0.000 0.846 29 R HN 0.242 nan 8.270 nan 0.000 0.431 30 M N 0.643 120.011 119.600 -0.386 0.000 2.082 30 M HA -0.251 4.229 4.480 0.000 0.000 0.258 30 M C 2.257 178.461 176.300 -0.160 0.000 1.069 30 M CA 1.740 56.845 55.300 -0.326 0.000 1.102 30 M CB -1.134 31.229 32.600 -0.395 0.000 1.336 30 M HN 0.292 nan 8.290 nan 0.000 0.404 31 Q N -0.498 119.229 119.800 -0.122 0.000 1.990 31 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 31 Q C 2.060 178.026 176.000 -0.057 0.000 0.980 31 Q CA 1.932 57.696 55.803 -0.065 0.000 0.832 31 Q CB -0.096 28.615 28.738 -0.044 0.000 0.897 31 Q HN 0.445 nan 8.270 nan 0.000 0.427 32 A N 1.154 123.937 122.820 -0.062 0.000 1.859 32 A HA -0.226 4.094 4.320 0.000 0.000 0.217 32 A C 2.345 179.902 177.584 -0.045 0.000 1.198 32 A CA 2.304 54.314 52.037 -0.046 0.000 0.629 32 A CB -1.394 17.578 19.000 -0.047 0.000 0.830 32 A HN 0.615 nan 8.150 nan 0.000 0.446 33 A N -0.109 122.674 122.820 -0.063 0.000 2.070 33 A HA 0.012 4.333 4.320 0.000 0.000 0.220 33 A C 2.014 179.571 177.584 -0.045 0.000 1.159 33 A CA 1.819 53.822 52.037 -0.055 0.000 0.656 33 A CB -0.825 18.132 19.000 -0.072 0.000 0.800 33 A HN 1.156 nan 8.150 nan 0.000 0.453 34 S N -1.371 114.300 115.700 -0.048 0.000 2.767 34 S HA 0.424 4.894 4.470 0.000 0.000 0.253 34 S C 1.227 175.813 174.600 -0.024 0.000 1.082 34 S CA 0.706 58.885 58.200 -0.035 0.000 1.148 34 S CB -0.763 62.415 63.200 -0.037 0.000 0.808 34 S HN 1.817 nan 8.310 nan 0.000 0.466 35 G N 0.483 109.270 108.800 -0.021 0.000 2.245 35 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 35 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 35 G C 0.219 175.112 174.900 -0.011 0.000 0.985 35 G CA 0.744 45.835 45.100 -0.014 0.000 0.625 35 G HN 0.629 nan 8.290 nan 0.000 0.536 36 Q N -0.976 118.816 119.800 -0.014 0.000 2.997 36 Q HA 0.756 5.096 4.340 0.000 0.000 0.195 36 Q C 0.940 176.936 176.000 -0.007 0.000 1.138 36 Q CA -0.500 55.297 55.803 -0.009 0.000 0.552 36 Q CB 0.617 29.349 28.738 -0.009 0.000 4.881 36 Q HN 0.703 nan 8.270 nan 0.000 0.330 37 L N 1.533 122.753 121.223 -0.004 0.000 3.040 37 L HA -0.274 4.066 4.340 0.000 0.000 0.594 37 L C -0.101 176.778 176.870 0.015 0.000 1.002 37 L CA -0.224 54.617 54.840 0.002 0.000 1.305 37 L CB 0.100 42.154 42.059 -0.008 0.000 1.539 37 L HN 0.778 nan 8.230 nan 0.000 0.746 38 Q N 2.024 121.839 119.800 0.025 0.000 2.096 38 Q HA -0.035 4.305 4.340 0.000 0.000 0.197 38 Q C 0.605 176.640 176.000 0.058 0.000 0.964 38 Q CA 1.968 57.790 55.803 0.032 0.000 0.838 38 Q CB 0.073 28.828 28.738 0.028 0.000 0.906 38 Q HN 0.768 nan 8.270 nan 0.000 0.444 39 Q N 0.408 120.268 119.800 0.100 0.000 2.503 39 Q HA 0.314 4.654 4.340 0.000 0.000 0.227 39 Q C 0.150 176.296 176.000 0.244 0.000 1.109 39 Q CA 0.065 56.008 55.803 0.235 0.000 0.922 39 Q CB 1.000 29.972 28.738 0.391 0.000 1.249 39 Q HN 0.115 nan 8.270 nan 0.000 0.530 40 S N 1.598 117.405 115.700 0.178 0.000 2.419 40 S HA -0.262 4.208 4.470 0.000 0.000 0.233 40 S C 1.558 176.225 174.600 0.111 0.000 1.016 40 S CA 1.450 59.710 58.200 0.100 0.000 0.974 40 S CB -0.874 62.364 63.200 0.063 0.000 0.786 40 S HN 0.930 nan 8.310 nan 0.000 0.492 41 H N 0.399 119.466 119.070 -0.005 0.000 2.518 41 H HA 0.061 4.617 4.556 0.000 0.000 0.292 41 H C 1.728 177.055 175.328 -0.003 0.000 1.068 41 H CA 0.757 56.803 56.048 -0.003 0.000 1.275 41 H CB -0.336 29.425 29.762 -0.002 0.000 1.375 41 H HN 0.201 nan 8.280 nan 0.000 0.563 42 L N 0.888 121.860 121.223 -0.419 0.000 2.046 42 L HA -0.104 4.236 4.340 0.000 0.000 0.208 42 L C 2.411 179.183 176.870 -0.164 0.000 1.077 42 L CA 1.308 55.917 54.840 -0.386 0.000 0.747 42 L CB -0.794 41.095 42.059 -0.284 0.000 0.896 42 L HN 0.412 nan 8.230 nan 0.000 0.432 43 L N -0.971 120.197 121.223 -0.091 0.000 2.127 43 L HA -0.251 4.089 4.340 0.000 0.000 0.211 43 L C 2.479 179.326 176.870 -0.039 0.000 1.089 43 L CA 1.084 55.893 54.840 -0.052 0.000 0.757 43 L CB -0.536 41.504 42.059 -0.033 0.000 0.899 43 L HN 0.233 nan 8.230 nan 0.000 0.434 44 K N 0.895 121.275 120.400 -0.034 0.000 1.964 44 K HA -0.135 4.185 4.320 0.000 0.000 0.218 44 K C 0.899 177.487 176.600 -0.020 0.000 1.043 44 K CA 0.875 57.154 56.287 -0.014 0.000 0.966 44 K CB -0.349 32.156 32.500 0.009 0.000 0.739 44 K HN 0.315 nan 8.250 nan 0.000 0.443 45 Q N 0.052 119.834 119.800 -0.030 0.000 2.479 45 Q HA 0.108 4.448 4.340 0.000 0.000 0.267 45 Q C 0.599 176.575 176.000 -0.039 0.000 1.071 45 Q CA 0.382 56.167 55.803 -0.030 0.000 0.935 45 Q CB 0.973 29.689 28.738 -0.038 0.000 1.295 45 Q HN 0.167 nan 8.270 nan 0.000 0.476 46 V N -1.125 118.773 119.914 -0.026 0.000 0.616 46 V HA -0.440 3.680 4.120 0.000 0.000 0.092 46 V C 2.076 178.164 176.094 -0.010 0.000 1.625 46 V CA 1.784 64.072 62.300 -0.019 0.000 3.325 46 V CB -1.585 30.222 31.823 -0.027 0.000 0.601 46 V HN 1.028 nan 8.190 nan 0.000 0.614 47 R N 0.080 120.573 120.500 -0.011 0.000 2.134 47 R HA -0.227 4.113 4.340 0.000 0.000 0.248 47 R C 2.258 178.557 176.300 -0.002 0.000 1.143 47 R CA 2.599 58.697 56.100 -0.004 0.000 0.957 47 R CB -0.273 30.024 30.300 -0.006 0.000 0.867 47 R HN 0.659 nan 8.270 nan 0.000 0.441 48 R N -0.259 120.239 120.500 -0.004 0.000 2.127 48 R HA -0.043 4.297 4.340 0.000 0.000 0.217 48 R C 1.682 177.982 176.300 -0.001 0.000 1.074 48 R CA 0.988 57.087 56.100 -0.001 0.000 0.991 48 R CB -0.182 30.118 30.300 -0.000 0.000 0.895 48 R HN 0.267 nan 8.270 nan 0.000 0.450 49 D N 0.611 121.009 120.400 -0.003 0.000 2.097 49 D HA -0.118 4.522 4.640 0.000 0.000 0.195 49 D C 2.021 178.321 176.300 0.000 0.000 0.989 49 D CA 0.926 54.925 54.000 -0.002 0.000 0.827 49 D CB -0.299 40.498 40.800 -0.004 0.000 0.966 49 D HN -0.105 nan 8.370 nan 0.000 0.456 50 V N 1.389 121.304 119.914 0.001 0.000 2.317 50 V HA -0.321 3.799 4.120 0.000 0.000 0.251 50 V C 2.478 178.574 176.094 0.003 0.000 1.065 50 V CA 2.034 64.336 62.300 0.003 0.000 1.049 50 V CB -0.937 30.890 31.823 0.005 0.000 0.651 50 V HN 0.239 nan 8.190 nan 0.000 0.450 51 A N -0.385 122.436 122.820 0.003 0.000 1.940 51 A HA -0.248 4.072 4.320 0.000 0.000 0.219 51 A C 2.362 179.947 177.584 0.002 0.000 1.176 51 A CA 2.018 54.056 52.037 0.003 0.000 0.631 51 A CB -0.479 18.523 19.000 0.003 0.000 0.814 51 A HN 0.545 nan 8.150 nan 0.000 0.446 52 R N -0.798 119.703 120.500 0.002 0.000 2.070 52 R HA -0.082 4.258 4.340 0.000 0.000 0.232 52 R C 2.094 178.395 176.300 0.002 0.000 1.138 52 R CA 1.513 57.614 56.100 0.002 0.000 0.936 52 R CB -0.786 29.515 30.300 0.002 0.000 0.839 52 R HN 0.346 nan 8.270 nan 0.000 0.429 53 V N 1.843 121.758 119.914 0.002 0.000 2.278 53 V HA -0.341 3.779 4.120 0.000 0.000 0.251 53 V C 2.126 178.221 176.094 0.002 0.000 1.062 53 V CA 1.989 64.290 62.300 0.001 0.000 1.038 53 V CB -0.436 31.388 31.823 0.002 0.000 0.646 53 V HN 0.368 nan 8.190 nan 0.000 0.447 54 K N -0.956 119.445 120.400 0.002 0.000 2.217 54 K HA -0.088 4.232 4.320 0.000 0.000 0.202 54 K C 2.237 178.838 176.600 0.002 0.000 1.051 54 K CA 1.486 57.774 56.287 0.002 0.000 0.952 54 K CB -0.328 32.173 32.500 0.003 0.000 0.736 54 K HN 0.461 nan 8.250 nan 0.000 0.453 55 T N 1.582 116.137 114.554 0.002 0.000 2.668 55 T HA -0.066 4.284 4.350 0.000 0.000 0.262 55 T C 0.606 175.307 174.700 0.002 0.000 1.045 55 T CA 0.646 62.747 62.100 0.002 0.000 1.152 55 T CB -0.078 68.792 68.868 0.002 0.000 0.864 55 T HN -0.089 nan 8.240 nan 0.000 0.419 56 L N 2.354 123.578 121.223 0.001 0.000 2.506 56 L HA 0.144 4.484 4.340 0.000 0.000 0.281 56 L C 1.086 177.957 176.870 0.001 0.000 1.228 56 L CA 0.591 55.432 54.840 0.001 0.000 0.850 56 L CB 0.210 42.270 42.059 0.001 0.000 1.110 56 L HN 0.478 nan 8.230 nan 0.000 0.496 57 L N 1.564 122.788 121.223 0.001 0.000 2.962 57 L HA -0.288 4.052 4.340 0.000 0.000 0.424 57 L C 0.830 177.700 176.870 0.000 0.000 0.702 57 L CA 1.897 56.737 54.840 0.000 0.000 3.054 57 L CB -1.229 40.830 42.059 0.000 0.000 0.739 57 L HN 0.726 nan 8.230 nan 0.000 0.730 58 N N 0.469 119.170 118.700 0.001 0.000 2.280 58 N HA 0.136 4.876 4.740 0.000 0.000 0.192 58 N C 1.247 176.758 175.510 0.001 0.000 1.109 58 N CA 0.908 53.959 53.050 0.001 0.000 0.855 58 N CB 0.177 38.665 38.487 0.001 0.000 0.974 58 N HN 0.902 nan 8.380 nan 0.000 0.482 59 E N -1.575 118.625 120.200 0.001 0.000 2.441 59 E HA 0.134 4.484 4.350 0.000 0.000 0.212 59 E C 1.648 178.249 176.600 0.001 0.000 0.840 59 E CA 0.063 56.463 56.400 0.001 0.000 1.143 59 E CB -0.149 29.551 29.700 0.001 0.000 1.153 59 E HN 0.081 nan 8.360 nan 0.000 0.539 60 K N 1.136 121.537 120.400 0.001 0.000 2.031 60 K HA 0.171 4.491 4.320 0.000 0.000 0.205 60 K C 0.717 177.317 176.600 0.000 0.000 1.049 60 K CA 1.036 57.323 56.287 0.000 0.000 0.939 60 K CB -0.044 32.456 32.500 0.000 0.000 0.717 60 K HN 0.210 nan 8.250 nan 0.000 0.438 61 A N -0.687 122.133 122.820 0.000 0.000 2.252 61 A HA 0.505 4.825 4.320 0.000 0.000 0.305 61 A C 1.000 178.584 177.584 0.000 0.000 1.097 61 A CA -0.030 52.007 52.037 0.000 0.000 0.849 61 A CB 0.130 19.130 19.000 -0.000 0.000 1.142 61 A HN 0.583 nan 8.150 nan 0.000 0.499 62 G N -1.476 107.324 108.800 0.000 0.000 2.228 62 G HA2 0.132 4.092 3.960 0.000 0.000 0.270 62 G HA3 0.132 4.092 3.960 0.000 0.000 0.270 62 G C 0.537 175.437 174.900 0.000 0.000 0.976 62 G CA 1.405 46.505 45.100 0.000 0.000 0.636 62 G HN 2.339 nan 8.290 nan 0.000 0.542 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 0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486