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 2z4l_1_X 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 1.030 121.431 120.400 0.002 0.000 1.974 2 K HA -0.032 4.288 4.320 0.000 0.000 0.229 2 K C 1.912 178.513 176.600 0.002 0.000 1.038 2 K CA 2.021 58.309 56.287 0.002 0.000 1.034 2 K CB -0.320 32.181 32.500 0.002 0.000 0.742 2 K HN 0.403 nan 8.250 nan 0.000 0.446 3 A N 1.559 124.380 122.820 0.002 0.000 2.067 3 A HA -0.128 4.192 4.320 0.000 0.000 0.217 3 A C 2.048 179.633 177.584 0.001 0.000 1.156 3 A CA 1.299 53.337 52.037 0.001 0.000 0.683 3 A CB -0.410 18.591 19.000 0.001 0.000 0.808 3 A HN 0.406 nan 8.150 nan 0.000 0.455 4 K N 0.062 120.462 120.400 0.001 0.000 2.127 4 K HA -0.242 4.078 4.320 0.000 0.000 0.208 4 K C 1.321 177.921 176.600 0.001 0.000 1.047 4 K CA 1.818 58.106 56.287 0.001 0.000 0.927 4 K CB -0.119 32.381 32.500 0.001 0.000 0.716 4 K HN 0.351 nan 8.250 nan 0.000 0.450 5 E N 0.602 120.803 120.200 0.001 0.000 2.208 5 E HA -0.054 4.296 4.350 0.000 0.000 0.193 5 E C 0.685 177.285 176.600 0.000 0.000 0.988 5 E CA 0.274 56.674 56.400 0.000 0.000 0.828 5 E CB -0.080 29.620 29.700 0.000 0.000 0.763 5 E HN 0.244 nan 8.360 nan 0.000 0.478 6 L N 1.118 122.341 121.223 0.001 0.000 2.461 6 L HA 0.058 4.398 4.340 0.000 0.000 0.272 6 L C 1.587 178.457 176.870 0.000 0.000 1.197 6 L CA 0.704 55.544 54.840 0.000 0.000 0.836 6 L CB 0.201 42.260 42.059 0.001 0.000 1.105 6 L HN 0.272 nan 8.230 nan 0.000 0.477 7 R N 0.609 121.109 120.500 0.000 0.000 3.746 7 R HA -0.181 4.159 4.340 0.000 0.000 0.465 7 R C 1.060 177.360 176.300 -0.000 0.000 0.725 7 R CA 1.368 57.468 56.100 0.000 0.000 1.545 7 R CB -0.781 29.520 30.300 0.000 0.000 2.197 7 R HN 0.718 nan 8.270 nan 0.000 0.438 8 E N 1.732 121.932 120.200 -0.000 0.000 2.331 8 E HA -0.076 4.274 4.350 0.000 0.000 0.199 8 E C 0.242 176.841 176.600 -0.001 0.000 1.008 8 E CA 1.404 57.804 56.400 -0.000 0.000 0.843 8 E CB -0.177 29.523 29.700 -0.001 0.000 0.761 8 E HN 0.390 nan 8.360 nan 0.000 0.507 9 K N -0.931 119.469 120.400 -0.001 0.000 7.163 9 K HA -0.189 4.131 4.320 0.000 0.000 0.574 9 K C 1.135 177.734 176.600 -0.001 0.000 2.584 9 K CA 0.748 57.035 56.287 -0.001 0.000 2.032 9 K CB -0.801 31.698 32.500 -0.001 0.000 2.177 9 K HN 0.150 nan 8.250 nan 0.000 0.203 10 S N 0.176 115.876 115.700 -0.001 0.000 2.378 10 S HA -0.306 4.164 4.470 0.000 0.000 0.229 10 S C 1.821 176.420 174.600 -0.002 0.000 1.052 10 S CA 1.953 60.153 58.200 -0.001 0.000 1.084 10 S CB -0.788 62.411 63.200 -0.001 0.000 0.950 10 S HN 0.466 nan 8.310 nan 0.000 0.440 11 V N 2.433 122.346 119.914 -0.002 0.000 2.250 11 V HA -0.275 3.845 4.120 0.000 0.000 0.253 11 V C 2.498 178.591 176.094 -0.002 0.000 1.065 11 V CA 2.461 64.760 62.300 -0.002 0.000 1.039 11 V CB -1.203 30.618 31.823 -0.002 0.000 0.647 11 V HN 0.476 nan 8.190 nan 0.000 0.446 12 E N -0.696 119.503 120.200 -0.002 0.000 2.371 12 E HA -0.058 4.292 4.350 0.000 0.000 0.194 12 E C 2.217 178.816 176.600 -0.002 0.000 1.012 12 E CA 0.285 56.684 56.400 -0.002 0.000 0.860 12 E CB -0.126 29.573 29.700 -0.002 0.000 0.811 12 E HN 0.563 nan 8.360 nan 0.000 0.502 13 E N 0.483 120.682 120.200 -0.002 0.000 2.046 13 E HA -0.119 4.231 4.350 0.000 0.000 0.190 13 E C 1.997 178.596 176.600 -0.002 0.000 0.982 13 E CA 0.549 56.948 56.400 -0.001 0.000 0.800 13 E CB -0.183 29.517 29.700 -0.001 0.000 0.756 13 E HN 0.198 nan 8.360 nan 0.000 0.449 14 L N 1.830 123.052 121.223 -0.002 0.000 1.997 14 L HA -0.266 4.074 4.340 0.000 0.000 0.216 14 L C 2.005 178.873 176.870 -0.003 0.000 1.074 14 L CA 2.439 57.278 54.840 -0.003 0.000 0.763 14 L CB -1.885 40.172 42.059 -0.004 0.000 0.890 14 L HN 0.267 nan 8.230 nan 0.000 0.434 15 N N -1.769 116.929 118.700 -0.004 0.000 2.289 15 N HA -0.149 4.591 4.740 0.000 0.000 0.184 15 N C 1.488 176.996 175.510 -0.004 0.000 1.016 15 N CA 1.476 54.523 53.050 -0.005 0.000 0.872 15 N CB -0.669 37.815 38.487 -0.005 0.000 0.973 15 N HN 0.220 nan 8.380 nan 0.000 0.433 16 T N 1.274 115.827 114.554 -0.002 0.000 2.545 16 T HA -0.215 4.135 4.350 0.000 0.000 0.261 16 T C 1.678 176.377 174.700 -0.000 0.000 1.097 16 T CA 2.039 64.138 62.100 -0.001 0.000 1.189 16 T CB -0.533 68.334 68.868 -0.001 0.000 0.863 16 T HN 0.624 nan 8.240 nan 0.000 0.405 17 E N 1.854 122.054 120.200 0.000 0.000 2.209 17 E HA -0.093 4.257 4.350 0.000 0.000 0.196 17 E C 2.064 178.666 176.600 0.003 0.000 0.993 17 E CA 0.688 57.089 56.400 0.002 0.000 0.819 17 E CB -0.824 28.878 29.700 0.003 0.000 0.745 17 E HN 0.229 nan 8.360 nan 0.000 0.477 18 L N 0.253 121.476 121.223 0.000 0.000 1.990 18 L HA -0.169 4.171 4.340 0.000 0.000 0.213 18 L C 2.129 178.999 176.870 -0.000 0.000 1.072 18 L CA 1.762 56.601 54.840 -0.002 0.000 0.755 18 L CB -0.863 41.192 42.059 -0.007 0.000 0.889 18 L HN 0.288 nan 8.230 nan 0.000 0.432 19 L N 0.038 121.261 121.223 -0.000 0.000 2.079 19 L HA -0.245 4.095 4.340 0.000 0.000 0.210 19 L C 2.295 179.171 176.870 0.010 0.000 1.081 19 L CA 1.786 56.628 54.840 0.002 0.000 0.752 19 L CB -0.970 41.090 42.059 0.001 0.000 0.896 19 L HN 0.414 nan 8.230 nan 0.000 0.433 20 N N -0.469 118.236 118.700 0.009 0.000 2.007 20 N HA -0.233 4.507 4.740 0.000 0.000 0.197 20 N C 1.698 177.224 175.510 0.026 0.000 1.050 20 N CA 1.686 54.744 53.050 0.013 0.000 0.856 20 N CB -0.409 38.083 38.487 0.008 0.000 1.050 20 N HN 0.221 nan 8.380 nan 0.000 0.423 21 L N 0.920 122.161 121.223 0.029 0.000 1.961 21 L HA -0.022 4.318 4.340 0.000 0.000 0.209 21 L C 0.991 177.901 176.870 0.066 0.000 1.075 21 L CA 0.363 55.232 54.840 0.048 0.000 0.749 21 L CB -1.062 41.019 42.059 0.036 0.000 0.890 21 L HN 0.175 nan 8.230 nan 0.000 0.433 22 L N 1.620 122.860 121.223 0.028 0.000 2.810 22 L HA -0.124 4.216 4.340 0.000 0.000 0.279 22 L C 0.889 177.774 176.870 0.026 0.000 1.144 22 L CA 0.602 55.440 54.840 -0.002 0.000 0.998 22 L CB -0.344 41.699 42.059 -0.026 0.000 1.342 22 L HN 0.345 nan 8.230 nan 0.000 0.473 23 R N 1.935 122.471 120.500 0.060 0.000 1.706 23 R HA -0.356 3.984 4.340 0.000 0.000 0.091 23 R C 1.589 177.997 176.300 0.179 0.000 0.932 23 R CA 2.165 58.358 56.100 0.154 0.000 1.944 23 R CB -1.457 28.873 30.300 0.050 0.000 0.506 23 R HN 0.828 nan 8.270 nan 0.000 0.707 24 E N 0.689 120.945 120.200 0.094 0.000 2.033 24 E HA -0.234 4.116 4.350 0.000 0.000 0.199 24 E C 2.003 178.643 176.600 0.065 0.000 1.011 24 E CA 2.016 58.454 56.400 0.063 0.000 0.815 24 E CB -0.093 29.627 29.700 0.033 0.000 0.755 24 E HN 0.530 nan 8.360 nan 0.000 0.451 25 Q N -0.586 119.260 119.800 0.077 0.000 2.137 25 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 25 Q C 2.051 178.100 176.000 0.081 0.000 0.960 25 Q CA 0.798 56.636 55.803 0.059 0.000 0.847 25 Q CB -0.128 28.642 28.738 0.053 0.000 0.915 25 Q HN 0.304 nan 8.270 nan 0.000 0.448 26 F N 1.853 121.798 119.950 -0.008 0.000 2.010 26 F HA -0.257 4.270 4.527 0.000 0.000 0.296 26 F C 1.714 177.511 175.800 -0.006 0.000 1.146 26 F CA 2.284 60.281 58.000 -0.006 0.000 1.181 26 F CB -0.541 38.456 39.000 -0.005 0.000 0.965 26 F HN 0.135 nan 8.300 nan 0.000 0.480 27 N N 0.922 119.715 118.700 0.154 0.000 2.021 27 N HA -0.261 4.479 4.740 0.000 0.000 0.198 27 N C 1.996 177.445 175.510 -0.102 0.000 1.041 27 N CA 1.938 54.992 53.050 0.005 0.000 0.862 27 N CB -0.766 37.793 38.487 0.121 0.000 1.048 27 N HN 0.273 nan 8.380 nan 0.000 0.427 28 L N 0.499 121.696 121.223 -0.043 0.000 2.082 28 L HA -0.321 4.019 4.340 0.000 0.000 0.223 28 L C 2.337 179.152 176.870 -0.092 0.000 1.086 28 L CA 1.810 56.618 54.840 -0.052 0.000 0.793 28 L CB -0.717 41.322 42.059 -0.033 0.000 0.896 28 L HN 0.276 nan 8.230 nan 0.000 0.441 29 R N -0.756 119.655 120.500 -0.147 0.000 2.103 29 R HA -0.201 4.139 4.340 0.000 0.000 0.234 29 R C 2.359 178.553 176.300 -0.177 0.000 1.132 29 R CA 1.934 57.932 56.100 -0.170 0.000 0.925 29 R CB -0.322 29.832 30.300 -0.244 0.000 0.842 29 R HN 0.289 nan 8.270 nan 0.000 0.430 30 M N -0.012 119.429 119.600 -0.265 0.000 2.106 30 M HA -0.211 4.269 4.480 0.000 0.000 0.259 30 M C 2.135 178.370 176.300 -0.108 0.000 1.068 30 M CA 1.693 56.875 55.300 -0.197 0.000 1.100 30 M CB -1.315 31.144 32.600 -0.235 0.000 1.351 30 M HN 0.256 nan 8.290 nan 0.000 0.404 31 Q N 0.054 119.798 119.800 -0.093 0.000 2.297 31 Q HA -0.075 4.265 4.340 0.000 0.000 0.208 31 Q C 1.845 177.821 176.000 -0.040 0.000 0.981 31 Q CA 1.816 57.589 55.803 -0.049 0.000 0.876 31 Q CB 0.035 28.752 28.738 -0.035 0.000 0.921 31 Q HN 0.627 nan 8.270 nan 0.000 0.446 32 A N -0.960 121.829 122.820 -0.051 0.000 2.085 32 A HA 0.351 4.671 4.320 0.000 0.000 0.208 32 A C 1.895 179.456 177.584 -0.038 0.000 1.191 32 A CA 0.570 52.585 52.037 -0.036 0.000 0.799 32 A CB -0.051 18.929 19.000 -0.035 0.000 0.877 32 A HN 0.366 nan 8.150 nan 0.000 0.473 33 A N -0.324 122.464 122.820 -0.055 0.000 2.167 33 A HA 0.198 4.518 4.320 0.000 0.000 0.214 33 A C 1.467 179.028 177.584 -0.038 0.000 1.151 33 A CA 1.370 53.378 52.037 -0.049 0.000 0.735 33 A CB -0.233 18.726 19.000 -0.068 0.000 0.802 33 A HN 0.328 nan 8.150 nan 0.000 0.467 34 S N -1.048 114.630 115.700 -0.036 0.000 2.651 34 S HA 0.472 4.942 4.470 0.000 0.000 0.246 34 S C 1.150 175.740 174.600 -0.017 0.000 1.039 34 S CA 0.279 58.464 58.200 -0.025 0.000 1.013 34 S CB 0.126 63.311 63.200 -0.025 0.000 0.861 34 S HN 1.363 nan 8.310 nan 0.000 0.485 35 G N 2.382 111.172 108.800 -0.017 0.000 2.720 35 G HA2 -0.438 3.522 3.960 0.000 0.000 0.293 35 G HA3 -0.438 3.522 3.960 0.000 0.000 0.293 35 G C 0.334 175.229 174.900 -0.009 0.000 1.256 35 G CA 0.569 45.662 45.100 -0.011 0.000 0.974 35 G HN 0.467 nan 8.290 nan 0.000 0.551 36 Q N -0.548 119.249 119.800 -0.005 0.000 2.495 36 Q HA -0.299 4.041 4.340 0.000 0.000 0.447 36 Q C 1.447 177.448 176.000 0.002 0.000 0.536 36 Q CA 1.929 57.731 55.803 -0.002 0.000 0.992 36 Q CB -1.215 27.521 28.738 -0.004 0.000 2.136 36 Q HN 1.744 nan 8.270 nan 0.000 1.021 37 L N 2.886 124.110 121.223 0.001 0.000 3.009 37 L HA -0.209 4.131 4.340 0.000 0.000 0.302 37 L C 0.537 177.418 176.870 0.017 0.000 1.060 37 L CA 0.810 55.654 54.840 0.008 0.000 0.941 37 L CB 0.019 42.076 42.059 -0.003 0.000 1.406 37 L HN 0.436 nan 8.230 nan 0.000 0.473 38 Q N 4.225 124.043 119.800 0.030 0.000 2.182 38 Q HA 0.197 4.537 4.340 0.000 0.000 0.270 38 Q C -0.755 175.287 176.000 0.070 0.000 0.861 38 Q CA -0.304 55.520 55.803 0.034 0.000 1.098 38 Q CB 0.587 29.337 28.738 0.021 0.000 1.188 38 Q HN 0.683 nan 8.270 nan 0.000 0.464 39 Q N 1.449 121.311 119.800 0.103 0.000 2.849 39 Q HA 0.178 4.518 4.340 0.000 0.000 0.289 39 Q C 0.577 176.710 176.000 0.221 0.000 1.012 39 Q CA -0.001 55.943 55.803 0.234 0.000 0.899 39 Q CB 1.590 30.423 28.738 0.158 0.000 1.235 39 Q HN 0.414 nan 8.270 nan 0.000 0.457 40 S N 0.583 116.414 115.700 0.219 0.000 2.348 40 S HA -0.272 4.198 4.470 0.000 0.000 0.221 40 S C 1.732 176.428 174.600 0.160 0.000 1.033 40 S CA 1.788 60.069 58.200 0.134 0.000 1.010 40 S CB -0.913 62.338 63.200 0.084 0.000 0.891 40 S HN 0.843 nan 8.310 nan 0.000 0.442 41 H N 0.942 120.009 119.070 -0.004 0.000 2.472 41 H HA -0.086 4.470 4.556 0.000 0.000 0.296 41 H C 1.851 177.178 175.328 -0.001 0.000 1.120 41 H CA 1.109 57.156 56.048 -0.002 0.000 1.250 41 H CB -0.464 29.297 29.762 -0.002 0.000 1.366 41 H HN 0.278 nan 8.280 nan 0.000 0.524 42 L N 0.836 121.841 121.223 -0.363 0.000 1.976 42 L HA -0.126 4.214 4.340 0.000 0.000 0.209 42 L C 2.696 179.493 176.870 -0.121 0.000 1.071 42 L CA 1.453 56.102 54.840 -0.317 0.000 0.746 42 L CB -0.748 41.157 42.059 -0.257 0.000 0.890 42 L HN 0.345 nan 8.230 nan 0.000 0.432 43 L N -0.973 120.213 121.223 -0.061 0.000 2.081 43 L HA -0.270 4.070 4.340 0.000 0.000 0.212 43 L C 2.583 179.442 176.870 -0.019 0.000 1.080 43 L CA 1.046 55.868 54.840 -0.030 0.000 0.754 43 L CB -0.570 41.480 42.059 -0.015 0.000 0.893 43 L HN 0.235 nan 8.230 nan 0.000 0.433 44 K N 0.456 120.852 120.400 -0.006 0.000 1.987 44 K HA -0.145 4.175 4.320 0.000 0.000 0.216 44 K C 1.221 177.817 176.600 -0.006 0.000 1.051 44 K CA 1.416 57.708 56.287 0.008 0.000 0.942 44 K CB -0.320 32.203 32.500 0.038 0.000 0.722 44 K HN 0.308 nan 8.250 nan 0.000 0.444 45 Q N -0.993 118.794 119.800 -0.023 0.000 2.631 45 Q HA 0.121 4.461 4.340 0.000 0.000 0.184 45 Q C 1.123 177.105 176.000 -0.030 0.000 1.157 45 Q CA 0.477 56.264 55.803 -0.028 0.000 1.241 45 Q CB 0.290 29.000 28.738 -0.048 0.000 1.343 45 Q HN 0.040 nan 8.270 nan 0.000 0.671 46 V N -1.664 118.234 119.914 -0.028 0.000 0.456 46 V HA -0.461 3.659 4.120 0.000 0.000 0.092 46 V C 1.851 177.940 176.094 -0.009 0.000 2.503 46 V CA 2.527 64.815 62.300 -0.020 0.000 3.694 46 V CB -1.239 30.569 31.823 -0.026 0.000 0.970 46 V HN 0.730 nan 8.190 nan 0.000 1.019 47 R N -0.303 120.193 120.500 -0.008 0.000 2.070 47 R HA -0.129 4.211 4.340 0.000 0.000 0.232 47 R C 2.295 178.595 176.300 -0.000 0.000 1.138 47 R CA 2.314 58.413 56.100 -0.001 0.000 0.936 47 R CB -0.314 29.986 30.300 -0.001 0.000 0.839 47 R HN 0.613 nan 8.270 nan 0.000 0.429 48 R N 0.411 120.910 120.500 -0.001 0.000 2.127 48 R HA -0.148 4.192 4.340 0.000 0.000 0.238 48 R C 1.858 178.157 176.300 -0.000 0.000 1.134 48 R CA 1.761 57.861 56.100 0.000 0.000 0.975 48 R CB -0.351 29.950 30.300 0.001 0.000 0.865 48 R HN 0.286 nan 8.270 nan 0.000 0.447 49 D N -0.379 120.019 120.400 -0.003 0.000 2.087 49 D HA -0.155 4.485 4.640 0.000 0.000 0.192 49 D C 1.733 178.033 176.300 -0.000 0.000 0.993 49 D CA 1.438 55.437 54.000 -0.003 0.000 0.828 49 D CB 0.050 40.846 40.800 -0.006 0.000 0.968 49 D HN -0.078 nan 8.370 nan 0.000 0.448 50 V N 0.802 120.716 119.914 0.001 0.000 2.324 50 V HA -0.312 3.808 4.120 0.000 0.000 0.250 50 V C 2.325 178.421 176.094 0.003 0.000 1.060 50 V CA 1.878 64.180 62.300 0.004 0.000 1.042 50 V CB -0.918 30.909 31.823 0.006 0.000 0.650 50 V HN 0.301 nan 8.190 nan 0.000 0.450 51 A N -0.156 122.666 122.820 0.003 0.000 1.842 51 A HA -0.301 4.019 4.320 0.000 0.000 0.217 51 A C 2.347 179.933 177.584 0.002 0.000 1.206 51 A CA 2.350 54.389 52.037 0.003 0.000 0.630 51 A CB -0.738 18.264 19.000 0.003 0.000 0.839 51 A HN 0.464 nan 8.150 nan 0.000 0.447 52 R N -0.891 119.610 120.500 0.002 0.000 2.133 52 R HA -0.197 4.143 4.340 0.000 0.000 0.245 52 R C 2.111 178.412 176.300 0.001 0.000 1.137 52 R CA 2.079 58.180 56.100 0.002 0.000 0.947 52 R CB -0.880 29.420 30.300 0.001 0.000 0.865 52 R HN 0.435 nan 8.270 nan 0.000 0.437 53 V N 1.173 121.088 119.914 0.001 0.000 2.255 53 V HA -0.301 3.819 4.120 0.000 0.000 0.247 53 V C 2.168 178.263 176.094 0.001 0.000 1.051 53 V CA 1.964 64.264 62.300 0.001 0.000 1.018 53 V CB -0.483 31.340 31.823 0.001 0.000 0.641 53 V HN 0.365 nan 8.190 nan 0.000 0.445 54 K N -0.226 120.175 120.400 0.002 0.000 2.209 54 K HA -0.132 4.188 4.320 0.000 0.000 0.204 54 K C 2.212 178.813 176.600 0.002 0.000 1.048 54 K CA 1.733 58.021 56.287 0.002 0.000 0.940 54 K CB -0.405 32.097 32.500 0.003 0.000 0.729 54 K HN 0.562 nan 8.250 nan 0.000 0.451 55 T N 1.870 116.425 114.554 0.002 0.000 2.643 55 T HA -0.103 4.247 4.350 0.000 0.000 0.264 55 T C 1.140 175.841 174.700 0.001 0.000 1.045 55 T CA 0.722 62.824 62.100 0.002 0.000 1.155 55 T CB -0.058 68.811 68.868 0.002 0.000 0.863 55 T HN -0.055 nan 8.240 nan 0.000 0.420 56 L N 1.164 122.388 121.223 0.001 0.000 2.425 56 L HA 0.170 4.510 4.340 0.000 0.000 0.225 56 L C 1.553 178.423 176.870 0.001 0.000 1.222 56 L CA 0.250 55.091 54.840 0.001 0.000 0.832 56 L CB -0.344 41.716 42.059 0.001 0.000 1.238 56 L HN 0.352 nan 8.230 nan 0.000 0.533 57 L N -0.432 120.791 121.223 0.000 0.000 5.259 57 L HA -0.352 3.988 4.340 0.000 0.000 0.412 57 L C 1.479 178.349 176.870 0.000 0.000 0.876 57 L CA 2.051 56.892 54.840 0.000 0.000 1.762 57 L CB -1.152 40.907 42.059 0.000 0.000 1.441 57 L HN 0.946 nan 8.230 nan 0.000 0.615 58 N N 0.166 118.866 118.700 0.001 0.000 2.349 58 N HA -0.089 4.651 4.740 0.000 0.000 0.202 58 N C 1.375 176.886 175.510 0.001 0.000 1.041 58 N CA 1.357 54.408 53.050 0.001 0.000 0.970 58 N CB -0.092 38.396 38.487 0.001 0.000 1.173 58 N HN 0.640 nan 8.380 nan 0.000 0.493 59 E N 1.832 122.032 120.200 0.001 0.000 2.187 59 E HA -0.184 4.166 4.350 0.000 0.000 0.199 59 E C 1.683 178.283 176.600 0.000 0.000 1.004 59 E CA 1.138 57.538 56.400 0.001 0.000 0.813 59 E CB -0.460 29.240 29.700 0.001 0.000 0.736 59 E HN 0.300 nan 8.360 nan 0.000 0.468 60 K N 0.957 121.357 120.400 0.000 0.000 2.059 60 K HA -0.053 4.267 4.320 0.000 0.000 0.212 60 K C 0.914 177.514 176.600 0.000 0.000 1.050 60 K CA 1.226 57.513 56.287 0.000 0.000 0.927 60 K CB -0.823 31.677 32.500 0.000 0.000 0.714 60 K HN 0.309 nan 8.250 nan 0.000 0.447 61 A N 1.037 123.857 122.820 0.000 0.000 2.517 61 A HA 0.239 4.559 4.320 0.000 0.000 0.284 61 A C 0.805 178.389 177.584 0.000 0.000 1.195 61 A CA 1.122 53.159 52.037 0.000 0.000 0.873 61 A CB -0.792 18.208 19.000 0.000 0.000 1.055 61 A HN 0.465 nan 8.150 nan 0.000 0.538 62 G N 0.450 109.250 108.800 -0.000 0.000 4.657 62 G HA2 0.551 4.511 3.960 0.000 0.000 0.224 62 G HA3 0.551 4.511 3.960 0.000 0.000 0.224 62 G C -0.118 174.782 174.900 -0.000 0.000 1.018 62 G CA 0.430 45.530 45.100 0.000 0.000 1.236 62 G HN 1.529 nan 8.290 nan 0.000 0.677 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