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 1qaw_1_B DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGKK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.712 174.600 0.187 0.000 0.000 7 S CA 0.000 58.279 58.200 0.133 0.000 0.000 7 S CB 0.000 63.275 63.200 0.125 0.000 0.000 8 D N 2.573 123.078 120.400 0.176 0.000 2.429 8 D HA 0.317 4.956 4.640 -0.001 0.000 0.233 8 D C 0.031 176.410 176.300 0.131 0.000 1.202 8 D CA 1.270 55.344 54.000 0.123 0.000 0.879 8 D CB 0.200 41.080 40.800 0.134 0.000 1.212 8 D HN 0.445 nan 8.370 nan 0.000 0.465 9 F N -1.535 118.396 119.950 -0.033 0.000 2.662 9 F HA 0.547 5.074 4.527 -0.000 0.000 0.312 9 F C -0.965 174.744 175.800 -0.151 0.000 1.113 9 F CA -1.253 56.662 58.000 -0.141 0.000 0.951 9 F CB 1.009 39.952 39.000 -0.096 0.000 1.344 9 F HN 0.077 nan 8.300 nan 0.000 0.462 10 V N 0.010 119.913 119.914 -0.019 0.000 2.604 10 V HA 0.816 4.935 4.120 -0.001 0.000 0.305 10 V C -1.129 175.028 176.094 0.105 0.000 1.043 10 V CA -0.995 61.267 62.300 -0.063 0.000 0.888 10 V CB 1.138 32.869 31.823 -0.153 0.000 0.995 10 V HN 0.844 nan 8.190 nan 0.000 0.429 11 V N 6.175 126.148 119.914 0.099 0.000 2.364 11 V HA 0.520 4.640 4.120 -0.001 0.000 0.272 11 V C -0.079 176.046 176.094 0.052 0.000 1.036 11 V CA -0.057 62.308 62.300 0.108 0.000 0.880 11 V CB 0.887 32.800 31.823 0.148 0.000 0.991 11 V HN 0.803 nan 8.190 nan 0.000 0.460 12 I N 5.305 125.903 120.570 0.046 0.000 2.418 12 I HA 0.477 4.647 4.170 -0.001 0.000 0.287 12 I C -0.220 175.930 176.117 0.055 0.000 1.008 12 I CA -0.366 60.956 61.300 0.036 0.000 1.104 12 I CB 1.756 39.757 38.000 0.002 0.000 1.264 12 I HN 0.519 nan 8.210 nan 0.000 0.438 13 K N 5.967 126.421 120.400 0.091 0.000 2.358 13 K HA 0.796 5.116 4.320 -0.001 0.000 0.260 13 K C -0.637 176.003 176.600 0.065 0.000 0.956 13 K CA -0.527 55.808 56.287 0.080 0.000 0.834 13 K CB 1.560 34.123 32.500 0.105 0.000 1.102 13 K HN 0.691 nan 8.250 nan 0.000 0.431 14 A N 4.801 127.641 122.820 0.033 0.000 2.440 14 A HA 0.239 4.559 4.320 -0.001 0.000 0.251 14 A C 0.392 177.990 177.584 0.023 0.000 1.089 14 A CA -0.300 51.751 52.037 0.023 0.000 0.779 14 A CB 0.036 19.040 19.000 0.006 0.000 1.022 14 A HN 0.939 nan 8.150 nan 0.000 0.492 15 L N 1.197 122.436 121.223 0.027 0.000 2.728 15 L HA 0.259 4.599 4.340 -0.001 0.000 0.238 15 L C 0.576 177.452 176.870 0.010 0.000 1.143 15 L CA 0.288 55.141 54.840 0.020 0.000 0.937 15 L CB -0.383 41.698 42.059 0.037 0.000 1.225 15 L HN 1.003 nan 8.230 nan 0.000 0.507 16 E N -2.465 117.739 120.200 0.006 0.000 2.422 16 E HA 0.220 4.570 4.350 -0.001 0.000 0.280 16 E C -1.677 174.922 176.600 -0.002 0.000 1.091 16 E CA -0.934 55.467 56.400 0.002 0.000 0.849 16 E CB 0.982 30.684 29.700 0.003 0.000 1.353 16 E HN -0.212 nan 8.360 nan 0.000 0.449 17 D N -0.019 120.378 120.400 -0.004 0.000 2.313 17 D HA 0.402 5.041 4.640 -0.001 0.000 0.247 17 D C 0.734 177.028 176.300 -0.010 0.000 1.094 17 D CA 1.233 55.228 54.000 -0.007 0.000 0.925 17 D CB 1.373 42.169 40.800 -0.006 0.000 1.188 17 D HN 0.904 nan 8.370 nan 0.000 0.430 18 G N 0.551 109.343 108.800 -0.014 0.000 2.149 18 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.235 18 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.235 18 G C 0.184 175.068 174.900 -0.026 0.000 1.018 18 G CA -0.152 44.937 45.100 -0.020 0.000 0.728 18 G HN 0.433 nan 8.290 nan 0.000 0.508 19 V N 1.041 120.940 119.914 -0.026 0.000 2.686 19 V HA 0.340 4.460 4.120 -0.001 0.000 0.295 19 V C 0.492 176.554 176.094 -0.054 0.000 1.055 19 V CA -0.511 61.769 62.300 -0.033 0.000 1.050 19 V CB 1.433 33.243 31.823 -0.022 0.000 0.984 19 V HN 0.418 nan 8.190 nan 0.000 0.482 20 N N 2.896 121.552 118.700 -0.074 0.000 2.372 20 N HA 0.395 5.134 4.740 -0.001 0.000 0.291 20 N C -1.027 174.405 175.510 -0.131 0.000 1.024 20 N CA -0.387 52.595 53.050 -0.113 0.000 0.873 20 N CB 2.295 40.699 38.487 -0.138 0.000 1.206 20 N HN 0.348 nan 8.380 nan 0.000 0.486 21 V N 4.386 124.217 119.914 -0.138 0.000 2.320 21 V HA 0.362 4.482 4.120 -0.001 0.000 0.265 21 V C 0.429 176.401 176.094 -0.204 0.000 1.048 21 V CA -0.460 61.756 62.300 -0.140 0.000 0.865 21 V CB 0.115 31.882 31.823 -0.093 0.000 1.043 21 V HN 0.489 nan 8.190 nan 0.000 0.474 22 I N 4.038 124.447 120.570 -0.268 0.000 2.331 22 I HA 0.496 4.666 4.170 -0.001 0.000 0.292 22 I C 1.031 176.974 176.117 -0.291 0.000 0.998 22 I CA -0.130 60.940 61.300 -0.384 0.000 1.267 22 I CB 1.486 39.080 38.000 -0.677 0.000 1.386 22 I HN 0.631 nan 8.210 nan 0.000 0.476 23 G N 6.973 115.595 108.800 -0.297 0.000 2.320 23 G HA2 0.559 4.518 3.960 -0.001 0.000 0.300 23 G HA3 0.559 4.518 3.960 -0.001 0.000 0.300 23 G C -0.809 173.914 174.900 -0.294 0.000 1.126 23 G CA -0.369 44.556 45.100 -0.292 0.000 0.896 23 G HN 0.278 nan 8.290 nan 0.000 0.436 24 L N 2.378 123.613 121.223 0.019 0.000 2.295 24 L HA 0.381 4.720 4.340 -0.001 0.000 0.285 24 L C 1.218 178.264 176.870 0.294 0.000 1.035 24 L CA -0.534 54.419 54.840 0.189 0.000 0.806 24 L CB 1.602 43.787 42.059 0.209 0.000 1.214 24 L HN 0.666 nan 8.230 nan 0.000 0.426 25 T N 0.420 115.200 114.554 0.378 0.000 2.926 25 T HA 0.225 4.574 4.350 -0.001 0.000 0.307 25 T C 0.365 175.180 174.700 0.191 0.000 1.059 25 T CA -0.650 61.666 62.100 0.359 0.000 1.122 25 T CB 0.485 69.514 68.868 0.270 0.000 0.972 25 T HN 0.544 nan 8.240 nan 0.000 0.545 26 R N 1.300 121.882 120.500 0.136 0.000 2.389 26 R HA 0.520 4.859 4.340 -0.001 0.000 0.295 26 R C 0.619 176.938 176.300 0.030 0.000 1.075 26 R CA 0.775 56.912 56.100 0.062 0.000 1.005 26 R CB -0.367 29.938 30.300 0.009 0.000 0.987 26 R HN 1.162 nan 8.270 nan 0.000 0.452 27 G N 1.436 110.249 108.800 0.022 0.000 2.346 27 G HA2 0.071 4.031 3.960 -0.001 0.000 0.294 27 G HA3 0.071 4.031 3.960 -0.001 0.000 0.294 27 G C -0.010 174.899 174.900 0.015 0.000 1.294 27 G CA -0.272 44.834 45.100 0.009 0.000 0.962 27 G HN 0.634 nan 8.290 nan 0.000 0.508 28 A N -0.970 121.856 122.820 0.010 0.000 2.076 28 A HA 0.200 4.520 4.320 -0.001 0.000 0.220 28 A C 0.865 178.459 177.584 0.016 0.000 1.160 28 A CA 2.246 54.289 52.037 0.010 0.000 0.653 28 A CB -0.328 18.675 19.000 0.006 0.000 0.801 28 A HN 0.577 nan 8.150 nan 0.000 0.455 29 D N -0.904 119.511 120.400 0.024 0.000 2.228 29 D HA 0.495 5.135 4.640 -0.001 0.000 0.247 29 D C -0.875 175.451 176.300 0.044 0.000 0.995 29 D CA 0.200 54.216 54.000 0.027 0.000 0.903 29 D CB 1.579 42.395 40.800 0.027 0.000 1.205 29 D HN -0.008 nan 8.370 nan 0.000 0.459 30 T N 1.547 116.122 114.554 0.035 0.000 2.847 30 T HA 0.594 4.944 4.350 -0.001 0.000 0.291 30 T C -0.143 174.576 174.700 0.032 0.000 0.998 30 T CA -0.914 61.219 62.100 0.055 0.000 0.967 30 T CB 1.289 70.185 68.868 0.047 0.000 0.954 30 T HN 0.459 nan 8.240 nan 0.000 0.441 31 R N 1.720 122.269 120.500 0.082 0.000 2.664 31 R HA 0.502 4.842 4.340 -0.001 0.000 0.266 31 R C -1.399 175.037 176.300 0.226 0.000 1.046 31 R CA -1.099 55.020 56.100 0.032 0.000 0.885 31 R CB 0.905 31.203 30.300 -0.003 0.000 1.254 31 R HN 0.410 nan 8.270 nan 0.000 0.465 32 F N 2.332 122.307 119.950 0.041 0.000 2.538 32 F HA 0.058 4.584 4.527 -0.001 0.000 0.371 32 F C 1.239 177.077 175.800 0.064 0.000 1.087 32 F CA -0.110 57.890 58.000 0.000 0.000 1.250 32 F CB 0.666 39.656 39.000 -0.017 0.000 1.110 32 F HN 0.854 nan 8.300 nan 0.000 0.570 33 H N -0.209 119.017 119.070 0.260 0.000 3.046 33 H HA 0.261 4.817 4.556 -0.001 0.000 0.262 33 H C -0.547 174.919 175.328 0.231 0.000 1.044 33 H CA -0.172 55.993 56.048 0.194 0.000 1.209 33 H CB 0.321 30.177 29.762 0.158 0.000 1.507 33 H HN 0.617 nan 8.280 nan 0.000 0.507 34 H N -0.036 118.958 119.070 -0.126 0.000 3.123 34 H HA 0.560 5.115 4.556 -0.001 0.000 0.346 34 H C -1.743 173.502 175.328 -0.139 0.000 1.138 34 H CA -0.749 55.261 56.048 -0.062 0.000 1.273 34 H CB 1.726 31.504 29.762 0.027 0.000 1.926 34 H HN 0.201 nan 8.280 nan 0.000 0.524 35 S N 3.427 118.681 115.700 -0.744 0.000 2.498 35 S HA 0.255 4.725 4.470 -0.001 0.000 0.317 35 S C -0.562 173.596 174.600 -0.737 0.000 1.090 35 S CA -0.838 56.996 58.200 -0.610 0.000 1.089 35 S CB 1.417 64.410 63.200 -0.345 0.000 0.997 35 S HN 0.613 nan 8.310 nan 0.000 0.470 36 E N 2.797 122.713 120.200 -0.474 0.000 2.167 36 E HA 0.199 4.549 4.350 -0.001 0.000 0.284 36 E C -0.596 175.922 176.600 -0.138 0.000 1.016 36 E CA -0.316 55.957 56.400 -0.213 0.000 0.817 36 E CB 0.484 30.160 29.700 -0.040 0.000 1.080 36 E HN 0.336 nan 8.360 nan 0.000 0.397 37 K N 4.236 124.578 120.400 -0.096 0.000 2.322 37 K HA 0.293 4.613 4.320 -0.001 0.000 0.283 37 K C -0.450 176.127 176.600 -0.039 0.000 1.042 37 K CA -0.228 56.020 56.287 -0.065 0.000 0.958 37 K CB 0.629 33.102 32.500 -0.045 0.000 0.984 37 K HN 0.542 nan 8.250 nan 0.000 0.473 38 L N 2.825 124.028 121.223 -0.034 0.000 2.362 38 L HA 0.388 4.728 4.340 -0.001 0.000 0.271 38 L C -0.202 176.659 176.870 -0.015 0.000 1.002 38 L CA -0.943 53.886 54.840 -0.020 0.000 0.818 38 L CB 1.961 44.011 42.059 -0.015 0.000 1.298 38 L HN 0.571 nan 8.230 nan 0.000 0.420 39 D N 1.083 121.477 120.400 -0.010 0.000 2.384 39 D HA 0.153 4.793 4.640 -0.001 0.000 0.250 39 D C -0.389 175.908 176.300 -0.005 0.000 1.029 39 D CA -0.722 53.273 54.000 -0.008 0.000 0.990 39 D CB 1.811 42.606 40.800 -0.007 0.000 1.175 39 D HN 0.311 nan 8.370 nan 0.000 0.532 40 K N 0.040 120.437 120.400 -0.005 0.000 2.440 40 K HA 0.093 4.412 4.320 -0.001 0.000 0.275 40 K C 0.838 177.435 176.600 -0.005 0.000 1.082 40 K CA 1.029 57.314 56.287 -0.003 0.000 1.135 40 K CB -0.440 32.057 32.500 -0.004 0.000 0.864 40 K HN 0.670 nan 8.250 nan 0.000 0.479 41 G N 2.901 111.699 108.800 -0.003 0.000 2.195 41 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.224 41 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.224 41 G C -0.424 174.474 174.900 -0.002 0.000 0.990 41 G CA 0.065 45.161 45.100 -0.006 0.000 0.639 41 G HN 0.659 nan 8.290 nan 0.000 0.514 42 E N 0.047 120.247 120.200 0.000 0.000 2.301 42 E HA 0.529 4.879 4.350 -0.001 0.000 0.275 42 E C -0.436 176.168 176.600 0.008 0.000 1.030 42 E CA -0.526 55.874 56.400 0.001 0.000 0.852 42 E CB 2.451 32.150 29.700 -0.002 0.000 1.060 42 E HN 0.085 nan 8.360 nan 0.000 0.401 43 V N 3.807 123.726 119.914 0.007 0.000 2.448 43 V HA 0.243 4.363 4.120 -0.001 0.000 0.295 43 V C -0.763 175.335 176.094 0.007 0.000 1.025 43 V CA -0.749 61.560 62.300 0.015 0.000 0.859 43 V CB 1.438 33.271 31.823 0.017 0.000 0.988 43 V HN 0.435 nan 8.190 nan 0.000 0.431 44 L N 7.265 128.493 121.223 0.009 0.000 2.313 44 L HA 0.683 5.022 4.340 -0.001 0.000 0.283 44 L C -0.671 176.203 176.870 0.007 0.000 1.013 44 L CA 0.130 54.970 54.840 0.001 0.000 0.816 44 L CB 1.408 43.464 42.059 -0.004 0.000 1.236 44 L HN 0.568 nan 8.230 nan 0.000 0.419 45 I N 5.767 126.333 120.570 -0.007 0.000 2.390 45 I HA 0.681 4.851 4.170 -0.001 0.000 0.283 45 I C -0.198 175.910 176.117 -0.015 0.000 1.016 45 I CA -0.301 60.999 61.300 -0.001 0.000 1.151 45 I CB 1.359 39.311 38.000 -0.080 0.000 1.293 45 I HN 0.746 nan 8.210 nan 0.000 0.458 46 A N 5.783 128.613 122.820 0.016 0.000 2.386 46 A HA 0.711 5.031 4.320 -0.001 0.000 0.311 46 A C -0.686 176.872 177.584 -0.043 0.000 1.068 46 A CA -0.588 51.434 52.037 -0.025 0.000 0.743 46 A CB 1.434 20.399 19.000 -0.058 0.000 1.258 46 A HN 0.658 nan 8.150 nan 0.000 0.429 47 Q N 0.211 119.988 119.800 -0.038 0.000 2.212 47 Q HA 0.509 4.849 4.340 -0.001 0.000 0.238 47 Q C -1.281 174.609 176.000 -0.183 0.000 0.955 47 Q CA -0.399 55.377 55.803 -0.045 0.000 0.906 47 Q CB 1.135 29.911 28.738 0.065 0.000 1.215 47 Q HN 0.641 nan 8.270 nan 0.000 0.478 48 F N 0.798 120.800 119.950 0.088 0.000 2.399 48 F HA 0.243 4.770 4.527 -0.001 0.000 0.342 48 F C 0.962 176.806 175.800 0.073 0.000 1.106 48 F CA 0.061 58.102 58.000 0.069 0.000 1.196 48 F CB 1.049 40.073 39.000 0.041 0.000 1.163 48 F HN 0.518 nan 8.300 nan 0.000 0.547 49 T N -1.837 112.878 114.554 0.268 0.000 2.618 49 T HA 0.263 4.613 4.350 -0.001 0.000 0.286 49 T C 0.762 175.526 174.700 0.107 0.000 1.027 49 T CA -0.705 61.495 62.100 0.167 0.000 1.063 49 T CB 1.173 70.142 68.868 0.170 0.000 1.440 49 T HN 0.572 nan 8.240 nan 0.000 0.505 50 E N -0.447 119.783 120.200 0.049 0.000 2.204 50 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 50 E C 1.211 177.637 176.600 -0.289 0.000 0.989 50 E CA 1.246 57.576 56.400 -0.116 0.000 0.824 50 E CB -0.091 29.510 29.700 -0.165 0.000 0.756 50 E HN 0.689 nan 8.360 nan 0.000 0.477 51 H N -1.742 117.349 119.070 0.034 0.000 2.750 51 H HA 0.199 4.754 4.556 -0.001 0.000 0.263 51 H C -0.365 175.043 175.328 0.134 0.000 0.964 51 H CA 0.536 56.572 56.048 -0.019 0.000 1.205 51 H CB 1.112 30.752 29.762 -0.204 0.000 1.454 51 H HN -0.128 nan 8.280 nan 0.000 0.503 52 T N -0.042 114.697 114.554 0.308 0.000 2.815 52 T HA 0.261 4.611 4.350 -0.001 0.000 0.289 52 T C 0.525 175.432 174.700 0.344 0.000 1.000 52 T CA -0.454 61.877 62.100 0.385 0.000 0.958 52 T CB 1.465 70.550 68.868 0.361 0.000 0.944 52 T HN 0.277 nan 8.240 nan 0.000 0.442 53 S N 0.769 116.635 115.700 0.276 0.000 2.603 53 S HA 0.648 5.118 4.470 -0.001 0.000 0.232 53 S C 0.403 175.098 174.600 0.158 0.000 1.016 53 S CA -0.365 57.939 58.200 0.173 0.000 0.976 53 S CB 0.475 63.704 63.200 0.048 0.000 0.921 53 S HN 0.907 nan 8.310 nan 0.000 0.516 54 A N 0.946 123.932 122.820 0.276 0.000 2.547 54 A HA 0.784 5.104 4.320 -0.001 0.000 0.297 54 A C -1.376 176.359 177.584 0.252 0.000 1.056 54 A CA -0.716 51.480 52.037 0.265 0.000 0.688 54 A CB 1.073 20.159 19.000 0.143 0.000 1.282 54 A HN 0.389 nan 8.150 nan 0.000 0.400 55 I N 1.473 122.179 120.570 0.226 0.000 2.436 55 I HA 0.426 4.595 4.170 -0.001 0.000 0.289 55 I C -0.175 175.951 176.117 0.015 0.000 1.010 55 I CA -0.424 60.919 61.300 0.072 0.000 1.098 55 I CB 2.108 40.104 38.000 -0.007 0.000 1.266 55 I HN 0.670 nan 8.210 nan 0.000 0.434 56 K N 5.943 126.302 120.400 -0.068 0.000 2.292 56 K HA 0.664 4.983 4.320 -0.001 0.000 0.257 56 K C -1.426 175.105 176.600 -0.116 0.000 0.940 56 K CA -0.568 55.670 56.287 -0.081 0.000 0.811 56 K CB 1.915 34.350 32.500 -0.108 0.000 1.120 56 K HN 0.386 nan 8.250 nan 0.000 0.428 57 V N 5.339 125.209 119.914 -0.073 0.000 2.347 57 V HA 0.421 4.540 4.120 -0.001 0.000 0.280 57 V C -0.150 175.908 176.094 -0.061 0.000 1.021 57 V CA -0.835 61.422 62.300 -0.072 0.000 0.847 57 V CB 1.070 32.864 31.823 -0.049 0.000 0.990 57 V HN 0.739 nan 8.190 nan 0.000 0.444 58 R N 3.479 123.936 120.500 -0.073 0.000 2.346 58 R HA 0.746 5.086 4.340 -0.001 0.000 0.311 58 R C 0.513 176.792 176.300 -0.036 0.000 0.983 58 R CA 0.044 56.113 56.100 -0.050 0.000 0.880 58 R CB 1.725 31.990 30.300 -0.057 0.000 1.100 58 R HN 1.092 nan 8.270 nan 0.000 0.453 59 G N 2.104 110.892 108.800 -0.020 0.000 2.710 59 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.668 59 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.668 59 G C -1.069 173.829 174.900 -0.003 0.000 1.320 59 G CA -0.989 44.105 45.100 -0.011 0.000 0.860 59 G HN 0.506 nan 8.290 nan 0.000 0.538 60 K N 0.455 120.858 120.400 0.005 0.000 2.383 60 K HA 0.564 4.884 4.320 -0.001 0.000 0.286 60 K C 0.484 177.099 176.600 0.025 0.000 1.051 60 K CA 0.674 56.971 56.287 0.016 0.000 0.974 60 K CB 0.991 33.503 32.500 0.020 0.000 0.968 60 K HN 1.232 nan 8.250 nan 0.000 0.475 61 A N 3.175 126.016 122.820 0.035 0.000 2.587 61 A HA 0.411 4.730 4.320 -0.001 0.000 0.293 61 A C -2.084 175.561 177.584 0.101 0.000 1.087 61 A CA -0.723 51.348 52.037 0.057 0.000 0.692 61 A CB 0.936 19.951 19.000 0.025 0.000 1.291 61 A HN 0.683 nan 8.150 nan 0.000 0.407 62 Y N 1.520 121.817 120.300 -0.005 0.000 2.356 62 Y HA 0.676 5.226 4.550 -0.001 0.000 0.334 62 Y C -0.787 175.113 175.900 -0.000 0.000 0.958 62 Y CA -0.527 57.572 58.100 -0.001 0.000 1.196 62 Y CB 0.685 39.146 38.460 0.001 0.000 1.137 62 Y HN 0.518 nan 8.280 nan 0.000 0.485 63 I N 6.164 126.553 120.570 -0.302 0.000 2.377 63 I HA 0.347 4.517 4.170 -0.001 0.000 0.293 63 I C -0.762 175.179 176.117 -0.292 0.000 0.987 63 I CA -0.710 60.467 61.300 -0.206 0.000 1.185 63 I CB 1.701 39.622 38.000 -0.131 0.000 1.341 63 I HN 0.502 nan 8.210 nan 0.000 0.455 64 Q N 4.781 124.497 119.800 -0.140 0.000 2.331 64 Q HA 0.521 4.861 4.340 -0.001 0.000 0.267 64 Q C -0.382 175.552 176.000 -0.110 0.000 1.006 64 Q CA -0.733 55.003 55.803 -0.113 0.000 0.818 64 Q CB 2.547 31.280 28.738 -0.008 0.000 1.276 64 Q HN 0.793 nan 8.270 nan 0.000 0.450 65 T N -1.996 112.472 114.554 -0.144 0.000 2.724 65 T HA 0.396 4.745 4.350 -0.001 0.000 0.274 65 T C 0.724 175.278 174.700 -0.245 0.000 0.984 65 T CA -0.815 61.151 62.100 -0.223 0.000 1.024 65 T CB 1.390 70.124 68.868 -0.223 0.000 1.320 65 T HN 0.594 nan 8.240 nan 0.000 0.555 66 R N -0.548 119.733 120.500 -0.364 0.000 2.120 66 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 66 R C 1.517 177.726 176.300 -0.151 0.000 1.123 66 R CA 1.412 57.331 56.100 -0.302 0.000 0.975 66 R CB -0.403 29.658 30.300 -0.398 0.000 0.866 66 R HN 0.649 nan 8.270 nan 0.000 0.446 67 H N -1.057 117.978 119.070 -0.057 0.000 2.533 67 H HA 0.315 4.871 4.556 -0.000 0.000 0.271 67 H C 0.950 176.253 175.328 -0.043 0.000 1.000 67 H CA 0.716 56.738 56.048 -0.042 0.000 1.149 67 H CB 0.157 29.898 29.762 -0.034 0.000 1.375 67 H HN 0.454 nan 8.280 nan 0.000 0.582 68 G N -0.364 108.450 108.800 0.023 0.000 2.362 68 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.517 68 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.517 68 G C -1.197 173.668 174.900 -0.058 0.000 1.256 68 G CA -0.439 44.659 45.100 -0.004 0.000 1.027 68 G HN 0.140 nan 8.290 nan 0.000 0.491 69 V N 0.606 120.471 119.914 -0.081 0.000 2.567 69 V HA 0.775 4.894 4.120 -0.001 0.000 0.289 69 V C 0.541 176.530 176.094 -0.176 0.000 1.049 69 V CA -0.026 62.160 62.300 -0.189 0.000 0.969 69 V CB 1.351 33.072 31.823 -0.171 0.000 0.995 69 V HN 0.913 nan 8.190 nan 0.000 0.471 70 I N 2.569 122.979 120.570 -0.266 0.000 2.775 70 I HA 0.446 4.616 4.170 -0.001 0.000 0.295 70 I C -0.827 175.166 176.117 -0.206 0.000 1.287 70 I CA -0.318 60.877 61.300 -0.176 0.000 1.029 70 I CB 2.326 40.269 38.000 -0.095 0.000 1.282 70 I HN 0.615 nan 8.210 nan 0.000 0.426 71 E N 4.933 125.071 120.200 -0.103 0.000 2.133 71 E HA 0.365 4.714 4.350 -0.001 0.000 0.274 71 E C -0.803 175.786 176.600 -0.017 0.000 0.930 71 E CA -0.612 55.763 56.400 -0.042 0.000 0.770 71 E CB 1.706 31.427 29.700 0.035 0.000 1.104 71 E HN 0.595 nan 8.360 nan 0.000 0.403 72 S N 2.266 117.959 115.700 -0.012 0.000 2.584 72 S HA 0.227 4.697 4.470 -0.001 0.000 0.273 72 S C 0.448 175.053 174.600 0.007 0.000 1.311 72 S CA -0.650 57.547 58.200 -0.006 0.000 1.034 72 S CB 1.281 64.475 63.200 -0.011 0.000 0.939 72 S HN 0.586 nan 8.310 nan 0.000 0.513 73 E N 0.404 120.607 120.200 0.005 0.000 2.759 73 E HA 0.213 4.562 4.350 -0.001 0.000 0.220 73 E C 0.796 177.399 176.600 0.006 0.000 0.974 73 E CA -0.402 56.003 56.400 0.009 0.000 1.148 73 E CB 0.611 30.318 29.700 0.011 0.000 1.059 73 E HN 0.803 nan 8.360 nan 0.000 0.493 74 G N 1.686 110.487 108.800 0.002 0.000 2.559 74 G HA2 0.002 3.961 3.960 -0.001 0.000 0.235 74 G HA3 0.002 3.961 3.960 -0.001 0.000 0.235 74 G C -0.160 174.742 174.900 0.002 0.000 1.266 74 G CA -0.211 44.891 45.100 0.003 0.000 0.847 74 G HN -0.033 nan 8.290 nan 0.000 0.583 75 K N 1.670 122.073 120.400 0.004 0.000 2.322 75 K HA 0.374 4.694 4.320 -0.001 0.000 0.283 75 K C 0.308 176.909 176.600 0.002 0.000 1.042 75 K CA 0.096 56.385 56.287 0.004 0.000 0.958 75 K CB 0.705 33.209 32.500 0.006 0.000 0.984 75 K HN 0.706 nan 8.250 nan 0.000 0.473 76 K N 0.000 120.400 120.400 -0.001 0.000 2.780 76 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 76 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 76 K CB 0.000 32.501 32.500 0.002 0.000 1.064 76 K HN 0.000 nan 8.250 nan 0.000 0.543