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_A DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESE 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 0.327 7 S C 0.000 174.718 174.600 0.197 0.000 1.055 7 S CA 0.000 58.278 58.200 0.129 0.000 1.107 7 S CB 0.000 63.272 63.200 0.120 0.000 0.593 8 D N 1.915 122.439 120.400 0.207 0.000 2.372 8 D HA 0.529 5.168 4.640 -0.001 0.000 0.243 8 D C -0.198 176.290 176.300 0.313 0.000 1.121 8 D CA 0.529 54.666 54.000 0.229 0.000 0.898 8 D CB 0.516 41.434 40.800 0.198 0.000 1.202 8 D HN 0.403 nan 8.370 nan 0.000 0.428 9 F N -0.664 119.326 119.950 0.067 0.000 2.613 9 F HA 0.625 5.152 4.527 -0.000 0.000 0.314 9 F C -0.974 174.800 175.800 -0.042 0.000 1.075 9 F CA -1.199 56.783 58.000 -0.030 0.000 0.945 9 F CB 0.968 39.949 39.000 -0.032 0.000 1.310 9 F HN 0.102 nan 8.300 nan 0.000 0.467 10 V N 0.254 120.166 119.914 -0.005 0.000 2.769 10 V HA 0.849 4.969 4.120 -0.001 0.000 0.312 10 V C -1.209 174.943 176.094 0.097 0.000 1.061 10 V CA -1.051 61.212 62.300 -0.063 0.000 0.931 10 V CB 1.219 32.986 31.823 -0.094 0.000 1.010 10 V HN 0.864 nan 8.190 nan 0.000 0.433 11 V N 5.056 125.008 119.914 0.064 0.000 2.398 11 V HA 0.554 4.674 4.120 -0.001 0.000 0.286 11 V C -0.211 175.916 176.094 0.055 0.000 1.026 11 V CA -0.243 62.122 62.300 0.108 0.000 0.868 11 V CB 1.301 33.209 31.823 0.143 0.000 0.982 11 V HN 0.809 nan 8.190 nan 0.000 0.443 12 I N 4.896 125.503 120.570 0.061 0.000 2.420 12 I HA 0.422 4.592 4.170 -0.001 0.000 0.282 12 I C -0.104 176.058 176.117 0.075 0.000 1.019 12 I CA -0.341 60.990 61.300 0.052 0.000 1.130 12 I CB 1.453 39.468 38.000 0.025 0.000 1.262 12 I HN 0.487 nan 8.210 nan 0.000 0.454 13 K N 5.643 126.112 120.400 0.115 0.000 2.263 13 K HA 0.688 5.007 4.320 -0.001 0.000 0.272 13 K C -0.111 176.541 176.600 0.088 0.000 1.033 13 K CA -0.497 55.853 56.287 0.106 0.000 0.884 13 K CB 1.183 33.766 32.500 0.139 0.000 1.107 13 K HN 0.697 nan 8.250 nan 0.000 0.460 14 A N 5.042 127.893 122.820 0.052 0.000 2.488 14 A HA 0.141 4.461 4.320 -0.001 0.000 0.249 14 A C 0.540 178.144 177.584 0.035 0.000 1.083 14 A CA -0.056 52.003 52.037 0.038 0.000 0.768 14 A CB -0.011 19.001 19.000 0.021 0.000 1.017 14 A HN 0.945 nan 8.150 nan 0.000 0.496 15 L N 1.553 122.798 121.223 0.037 0.000 2.667 15 L HA 0.261 4.601 4.340 -0.001 0.000 0.232 15 L C 0.564 177.443 176.870 0.015 0.000 1.138 15 L CA 0.368 55.225 54.840 0.028 0.000 0.921 15 L CB -0.428 41.656 42.059 0.042 0.000 1.180 15 L HN 0.973 nan 8.230 nan 0.000 0.487 16 E N -1.588 118.618 120.200 0.011 0.000 2.472 16 E HA 0.117 4.466 4.350 -0.001 0.000 0.290 16 E C -1.619 174.983 176.600 0.002 0.000 1.059 16 E CA -0.822 55.581 56.400 0.005 0.000 0.861 16 E CB 0.891 30.595 29.700 0.006 0.000 1.213 16 E HN -0.205 nan 8.360 nan 0.000 0.425 17 D N 1.378 121.777 120.400 -0.001 0.000 2.390 17 D HA 0.301 4.941 4.640 -0.001 0.000 0.236 17 D C 1.265 177.561 176.300 -0.008 0.000 1.189 17 D CA 2.276 56.273 54.000 -0.004 0.000 0.887 17 D CB 0.774 41.571 40.800 -0.005 0.000 1.198 17 D HN 0.922 nan 8.370 nan 0.000 0.444 18 G N -0.021 108.772 108.800 -0.011 0.000 2.143 18 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.248 18 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.248 18 G C 0.352 175.239 174.900 -0.022 0.000 0.991 18 G CA 0.259 45.348 45.100 -0.019 0.000 0.689 18 G HN 0.473 nan 8.290 nan 0.000 0.522 19 V N 0.372 120.277 119.914 -0.014 0.000 2.740 19 V HA 0.233 4.352 4.120 -0.001 0.000 0.303 19 V C 0.857 176.934 176.094 -0.029 0.000 1.054 19 V CA 0.457 62.748 62.300 -0.016 0.000 1.106 19 V CB 1.509 33.330 31.823 -0.003 0.000 0.957 19 V HN 0.486 nan 8.190 nan 0.000 0.486 20 N N 3.003 121.678 118.700 -0.042 0.000 2.518 20 N HA 0.399 5.138 4.740 -0.001 0.000 0.254 20 N C -1.105 174.370 175.510 -0.058 0.000 0.979 20 N CA -0.586 52.425 53.050 -0.064 0.000 0.930 20 N CB 1.495 39.925 38.487 -0.095 0.000 1.152 20 N HN 0.458 nan 8.380 nan 0.000 0.505 21 V N 5.692 125.581 119.914 -0.042 0.000 2.372 21 V HA 0.259 4.378 4.120 -0.001 0.000 0.261 21 V C 0.312 176.391 176.094 -0.026 0.000 1.055 21 V CA -0.193 62.094 62.300 -0.023 0.000 0.930 21 V CB 0.175 32.000 31.823 0.003 0.000 1.031 21 V HN 0.584 nan 8.190 nan 0.000 0.479 22 I N 4.528 125.078 120.570 -0.032 0.000 2.312 22 I HA 0.466 4.636 4.170 -0.001 0.000 0.290 22 I C 1.005 177.132 176.117 0.017 0.000 1.008 22 I CA -0.085 61.201 61.300 -0.023 0.000 1.226 22 I CB 1.421 39.387 38.000 -0.057 0.000 1.371 22 I HN 0.641 nan 8.210 nan 0.000 0.468 23 G N 7.062 115.852 108.800 -0.017 0.000 2.325 23 G HA2 0.580 4.539 3.960 -0.001 0.000 0.298 23 G HA3 0.580 4.539 3.960 -0.001 0.000 0.298 23 G C -0.753 174.179 174.900 0.054 0.000 1.134 23 G CA -0.381 44.708 45.100 -0.018 0.000 0.876 23 G HN 0.298 nan 8.290 nan 0.000 0.452 24 L N 1.751 123.096 121.223 0.203 0.000 2.322 24 L HA 0.399 4.738 4.340 -0.001 0.000 0.279 24 L C 1.181 178.238 176.870 0.312 0.000 1.036 24 L CA -0.714 54.273 54.840 0.245 0.000 0.807 24 L CB 1.497 43.665 42.059 0.182 0.000 1.226 24 L HN 0.652 nan 8.230 nan 0.000 0.433 25 T N -0.225 114.499 114.554 0.283 0.000 2.871 25 T HA 0.089 4.439 4.350 -0.001 0.000 0.296 25 T C 0.329 175.100 174.700 0.117 0.000 0.998 25 T CA -0.486 61.729 62.100 0.191 0.000 1.162 25 T CB 0.121 69.060 68.868 0.119 0.000 0.947 25 T HN 0.616 nan 8.240 nan 0.000 0.536 26 R N 2.262 122.806 120.500 0.073 0.000 2.347 26 R HA 0.534 4.874 4.340 -0.001 0.000 0.304 26 R C 0.525 176.828 176.300 0.005 0.000 1.072 26 R CA 0.444 56.562 56.100 0.030 0.000 0.980 26 R CB -0.298 29.996 30.300 -0.010 0.000 0.986 26 R HN 1.101 nan 8.270 nan 0.000 0.448 27 G N 1.490 110.295 108.800 0.008 0.000 2.356 27 G HA2 0.161 4.121 3.960 -0.001 0.000 0.288 27 G HA3 0.161 4.121 3.960 -0.001 0.000 0.288 27 G C -0.189 174.717 174.900 0.009 0.000 1.302 27 G CA -0.243 44.858 45.100 0.001 0.000 0.887 27 G HN 0.583 nan 8.290 nan 0.000 0.521 28 A N -0.934 121.890 122.820 0.007 0.000 2.067 28 A HA 0.243 4.563 4.320 -0.001 0.000 0.219 28 A C 0.730 178.324 177.584 0.017 0.000 1.158 28 A CA 1.952 53.995 52.037 0.009 0.000 0.661 28 A CB -0.368 18.636 19.000 0.007 0.000 0.801 28 A HN 0.564 nan 8.150 nan 0.000 0.452 29 D N -0.469 119.944 120.400 0.021 0.000 2.252 29 D HA 0.460 5.099 4.640 -0.001 0.000 0.245 29 D C -0.967 175.358 176.300 0.042 0.000 1.009 29 D CA 0.033 54.049 54.000 0.028 0.000 0.870 29 D CB 1.539 42.353 40.800 0.024 0.000 1.251 29 D HN -0.003 nan 8.370 nan 0.000 0.460 30 T N 1.457 116.041 114.554 0.049 0.000 2.847 30 T HA 0.651 5.001 4.350 -0.001 0.000 0.291 30 T C -0.292 174.457 174.700 0.082 0.000 0.998 30 T CA -1.000 61.142 62.100 0.070 0.000 0.967 30 T CB 1.055 69.963 68.868 0.068 0.000 0.954 30 T HN 0.374 nan 8.240 nan 0.000 0.441 31 R N 1.016 121.576 120.500 0.099 0.000 2.663 31 R HA 0.659 4.999 4.340 -0.001 0.000 0.267 31 R C -1.078 175.305 176.300 0.138 0.000 1.038 31 R CA -1.247 54.918 56.100 0.108 0.000 0.886 31 R CB 0.245 30.572 30.300 0.044 0.000 1.249 31 R HN 0.554 nan 8.270 nan 0.000 0.463 32 F N 1.070 121.056 119.950 0.061 0.000 2.484 32 F HA 0.401 4.927 4.527 -0.001 0.000 0.360 32 F C 0.890 176.736 175.800 0.077 0.000 1.101 32 F CA -0.102 57.918 58.000 0.034 0.000 1.251 32 F CB 0.703 39.691 39.000 -0.020 0.000 1.132 32 F HN 0.891 nan 8.300 nan 0.000 0.570 33 H N -0.113 118.927 119.070 -0.050 0.000 3.058 33 H HA 0.331 4.886 4.556 -0.001 0.000 0.258 33 H C -0.604 174.761 175.328 0.062 0.000 1.015 33 H CA 0.319 56.292 56.048 -0.125 0.000 1.210 33 H CB -0.188 29.570 29.762 -0.007 0.000 1.481 33 H HN 0.830 nan 8.280 nan 0.000 0.492 34 H N -0.554 118.331 119.070 -0.310 0.000 3.112 34 H HA 0.529 5.085 4.556 -0.001 0.000 0.347 34 H C -1.762 173.597 175.328 0.052 0.000 1.188 34 H CA -0.659 55.337 56.048 -0.086 0.000 1.240 34 H CB 1.985 31.667 29.762 -0.134 0.000 1.920 34 H HN 0.143 nan 8.280 nan 0.000 0.535 35 S N 3.120 118.458 115.700 -0.604 0.000 2.640 35 S HA 0.247 4.716 4.470 -0.001 0.000 0.320 35 S C -1.117 173.142 174.600 -0.568 0.000 1.097 35 S CA -0.623 57.321 58.200 -0.427 0.000 1.092 35 S CB 0.714 63.766 63.200 -0.246 0.000 0.988 35 S HN 0.626 nan 8.310 nan 0.000 0.470 36 E N 3.987 124.038 120.200 -0.248 0.000 2.113 36 E HA 0.317 4.667 4.350 -0.001 0.000 0.273 36 E C -0.345 176.234 176.600 -0.035 0.000 0.924 36 E CA -0.693 55.679 56.400 -0.045 0.000 0.764 36 E CB 0.527 30.349 29.700 0.203 0.000 1.104 36 E HN 0.584 nan 8.360 nan 0.000 0.406 37 K N 4.693 125.070 120.400 -0.039 0.000 2.205 37 K HA 0.403 4.723 4.320 -0.001 0.000 0.279 37 K C -0.738 175.859 176.600 -0.006 0.000 1.027 37 K CA -0.561 55.708 56.287 -0.031 0.000 0.932 37 K CB 0.911 33.386 32.500 -0.042 0.000 1.032 37 K HN 0.395 nan 8.250 nan 0.000 0.466 38 L N 2.433 123.653 121.223 -0.005 0.000 2.342 38 L HA 0.393 4.733 4.340 -0.001 0.000 0.271 38 L C -0.272 176.598 176.870 0.001 0.000 1.008 38 L CA -1.144 53.698 54.840 0.004 0.000 0.818 38 L CB 1.827 43.892 42.059 0.010 0.000 1.296 38 L HN 0.739 nan 8.230 nan 0.000 0.427 39 D N 1.178 121.580 120.400 0.003 0.000 2.277 39 D HA 0.112 4.751 4.640 -0.001 0.000 0.250 39 D C -0.270 176.033 176.300 0.004 0.000 1.032 39 D CA -0.662 53.339 54.000 0.002 0.000 0.947 39 D CB 1.920 42.720 40.800 0.001 0.000 1.159 39 D HN 0.363 nan 8.370 nan 0.000 0.460 40 K N 0.204 120.606 120.400 0.003 0.000 2.441 40 K HA 0.014 4.334 4.320 -0.001 0.000 0.273 40 K C 0.837 177.439 176.600 0.003 0.000 1.090 40 K CA 1.002 57.291 56.287 0.004 0.000 1.158 40 K CB -0.376 32.124 32.500 0.001 0.000 0.847 40 K HN 0.689 nan 8.250 nan 0.000 0.483 41 G N 2.839 111.643 108.800 0.006 0.000 2.232 41 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.226 41 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.226 41 G C -0.384 174.521 174.900 0.008 0.000 0.996 41 G CA 0.059 45.161 45.100 0.003 0.000 0.626 41 G HN 0.672 nan 8.290 nan 0.000 0.509 42 E N 0.149 120.356 120.200 0.012 0.000 2.366 42 E HA 0.471 4.821 4.350 -0.001 0.000 0.266 42 E C -0.259 176.355 176.600 0.024 0.000 1.051 42 E CA -0.274 56.134 56.400 0.014 0.000 0.884 42 E CB 2.083 31.790 29.700 0.013 0.000 1.006 42 E HN 0.116 nan 8.360 nan 0.000 0.417 43 V N 3.876 123.805 119.914 0.024 0.000 2.357 43 V HA 0.187 4.307 4.120 -0.001 0.000 0.284 43 V C -0.582 175.529 176.094 0.028 0.000 1.018 43 V CA -0.714 61.606 62.300 0.033 0.000 0.841 43 V CB 1.125 32.971 31.823 0.038 0.000 0.991 43 V HN 0.431 nan 8.190 nan 0.000 0.437 44 L N 7.174 128.416 121.223 0.032 0.000 2.282 44 L HA 0.628 4.968 4.340 -0.001 0.000 0.288 44 L C -0.426 176.464 176.870 0.033 0.000 1.033 44 L CA 0.206 55.061 54.840 0.025 0.000 0.807 44 L CB 1.147 43.221 42.059 0.024 0.000 1.209 44 L HN 0.558 nan 8.230 nan 0.000 0.423 45 I N 6.114 126.697 120.570 0.022 0.000 2.347 45 I HA 0.589 4.758 4.170 -0.001 0.000 0.283 45 I C -0.057 176.070 176.117 0.017 0.000 1.058 45 I CA -0.194 61.129 61.300 0.039 0.000 1.202 45 I CB 0.944 38.933 38.000 -0.017 0.000 1.386 45 I HN 0.765 nan 8.210 nan 0.000 0.475 46 A N 6.014 128.856 122.820 0.037 0.000 2.374 46 A HA 0.716 5.036 4.320 -0.001 0.000 0.317 46 A C -0.633 176.924 177.584 -0.044 0.000 1.094 46 A CA -0.595 51.429 52.037 -0.022 0.000 0.765 46 A CB 1.425 20.389 19.000 -0.060 0.000 1.268 46 A HN 0.637 nan 8.150 nan 0.000 0.438 47 Q N 0.087 119.854 119.800 -0.055 0.000 2.193 47 Q HA 0.563 4.903 4.340 -0.001 0.000 0.246 47 Q C -1.356 174.523 176.000 -0.201 0.000 0.959 47 Q CA -0.358 55.426 55.803 -0.032 0.000 0.904 47 Q CB 1.333 30.105 28.738 0.056 0.000 1.238 47 Q HN 0.652 nan 8.270 nan 0.000 0.469 48 F N 0.385 120.387 119.950 0.087 0.000 2.375 48 F HA 0.387 4.913 4.527 -0.000 0.000 0.333 48 F C 0.920 176.755 175.800 0.059 0.000 1.104 48 F CA -0.053 57.987 58.000 0.067 0.000 1.149 48 F CB 1.425 40.452 39.000 0.046 0.000 1.190 48 F HN 0.548 nan 8.300 nan 0.000 0.533 49 T N -2.675 112.014 114.554 0.225 0.000 2.618 49 T HA 0.217 4.566 4.350 -0.001 0.000 0.293 49 T C 0.517 175.252 174.700 0.057 0.000 1.093 49 T CA -0.676 61.497 62.100 0.122 0.000 1.061 49 T CB 1.267 70.204 68.868 0.113 0.000 1.498 49 T HN 0.661 nan 8.240 nan 0.000 0.494 50 E N -0.429 119.756 120.200 -0.026 0.000 2.347 50 E HA -0.129 4.221 4.350 -0.001 0.000 0.196 50 E C 1.069 177.421 176.600 -0.412 0.000 1.008 50 E CA 1.083 57.359 56.400 -0.206 0.000 0.852 50 E CB -0.132 29.407 29.700 -0.267 0.000 0.783 50 E HN 0.758 nan 8.360 nan 0.000 0.505 51 H N -1.132 117.929 119.070 -0.016 0.000 2.729 51 H HA 0.208 4.763 4.556 -0.001 0.000 0.263 51 H C -0.241 175.072 175.328 -0.024 0.000 0.961 51 H CA 0.773 56.761 56.048 -0.101 0.000 1.217 51 H CB 1.122 30.743 29.762 -0.235 0.000 1.447 51 H HN -0.088 nan 8.280 nan 0.000 0.496 52 T N -0.247 114.415 114.554 0.180 0.000 2.791 52 T HA 0.187 4.537 4.350 -0.001 0.000 0.288 52 T C 0.669 175.563 174.700 0.324 0.000 0.999 52 T CA -0.360 61.911 62.100 0.285 0.000 0.952 52 T CB 1.462 70.509 68.868 0.299 0.000 0.938 52 T HN 0.271 nan 8.240 nan 0.000 0.444 53 S N 1.419 117.296 115.700 0.296 0.000 2.540 53 S HA 0.605 5.075 4.470 -0.001 0.000 0.222 53 S C 0.478 175.229 174.600 0.253 0.000 1.008 53 S CA -0.082 58.259 58.200 0.235 0.000 0.939 53 S CB 0.382 63.637 63.200 0.092 0.000 0.865 53 S HN 0.880 nan 8.310 nan 0.000 0.499 54 A N 0.842 123.880 122.820 0.363 0.000 2.517 54 A HA 0.726 5.046 4.320 -0.001 0.000 0.297 54 A C -1.226 176.540 177.584 0.304 0.000 1.050 54 A CA -0.665 51.575 52.037 0.339 0.000 0.694 54 A CB 0.993 20.099 19.000 0.176 0.000 1.277 54 A HN 0.418 nan 8.150 nan 0.000 0.400 55 I N 1.646 122.385 120.570 0.280 0.000 2.406 55 I HA 0.447 4.616 4.170 -0.001 0.000 0.290 55 I C -0.051 176.118 176.117 0.087 0.000 0.999 55 I CA -0.510 60.861 61.300 0.118 0.000 1.124 55 I CB 2.087 40.083 38.000 -0.005 0.000 1.289 55 I HN 0.700 nan 8.210 nan 0.000 0.441 56 K N 5.788 126.217 120.400 0.048 0.000 2.292 56 K HA 0.668 4.988 4.320 -0.001 0.000 0.257 56 K C -1.630 174.968 176.600 -0.004 0.000 0.940 56 K CA -0.526 55.776 56.287 0.025 0.000 0.811 56 K CB 1.872 34.383 32.500 0.018 0.000 1.120 56 K HN 0.385 nan 8.250 nan 0.000 0.428 57 V N 5.178 125.089 119.914 -0.006 0.000 2.376 57 V HA 0.409 4.529 4.120 -0.001 0.000 0.287 57 V C -0.400 175.681 176.094 -0.022 0.000 1.015 57 V CA -0.812 61.478 62.300 -0.016 0.000 0.834 57 V CB 1.244 33.061 31.823 -0.009 0.000 1.001 57 V HN 0.753 nan 8.190 nan 0.000 0.428 58 R N 3.071 123.549 120.500 -0.035 0.000 2.312 58 R HA 0.730 5.069 4.340 -0.001 0.000 0.311 58 R C 0.569 176.851 176.300 -0.029 0.000 1.004 58 R CA 0.475 56.552 56.100 -0.038 0.000 0.902 58 R CB 1.662 31.925 30.300 -0.061 0.000 1.073 58 R HN 1.094 nan 8.270 nan 0.000 0.457 59 G N 1.900 110.688 108.800 -0.021 0.000 2.592 59 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.684 59 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.684 59 G C -1.418 173.481 174.900 -0.001 0.000 1.291 59 G CA -0.841 44.252 45.100 -0.012 0.000 0.891 59 G HN 0.504 nan 8.290 nan 0.000 0.544 60 K N 0.067 120.471 120.400 0.007 0.000 2.267 60 K HA 0.777 5.097 4.320 -0.001 0.000 0.282 60 K C 0.196 176.816 176.600 0.034 0.000 1.078 60 K CA 0.603 56.901 56.287 0.019 0.000 0.903 60 K CB 0.691 33.203 32.500 0.020 0.000 1.111 60 K HN 1.808 nan 8.250 nan 0.000 0.475 61 A N 3.898 126.745 122.820 0.044 0.000 2.587 61 A HA 0.452 4.772 4.320 -0.001 0.000 0.293 61 A C -2.117 175.530 177.584 0.105 0.000 1.087 61 A CA -0.762 51.317 52.037 0.071 0.000 0.692 61 A CB 0.795 19.821 19.000 0.043 0.000 1.291 61 A HN 0.716 nan 8.150 nan 0.000 0.407 62 Y N 1.191 121.493 120.300 0.004 0.000 2.342 62 Y HA 0.696 5.246 4.550 -0.001 0.000 0.338 62 Y C -0.808 175.097 175.900 0.007 0.000 0.965 62 Y CA -0.445 57.659 58.100 0.006 0.000 1.159 62 Y CB 0.797 39.261 38.460 0.007 0.000 1.157 62 Y HN 0.511 nan 8.280 nan 0.000 0.486 63 I N 6.311 126.648 120.570 -0.388 0.000 2.406 63 I HA 0.330 4.500 4.170 -0.001 0.000 0.290 63 I C -0.945 174.996 176.117 -0.292 0.000 0.999 63 I CA -0.653 60.508 61.300 -0.230 0.000 1.124 63 I CB 1.819 39.737 38.000 -0.137 0.000 1.289 63 I HN 0.518 nan 8.210 nan 0.000 0.441 64 Q N 5.022 124.736 119.800 -0.143 0.000 2.331 64 Q HA 0.574 4.914 4.340 -0.001 0.000 0.267 64 Q C -0.517 175.404 176.000 -0.133 0.000 1.006 64 Q CA -0.750 54.984 55.803 -0.114 0.000 0.818 64 Q CB 2.512 31.241 28.738 -0.016 0.000 1.276 64 Q HN 0.759 nan 8.270 nan 0.000 0.450 65 T N -1.975 112.480 114.554 -0.165 0.000 2.864 65 T HA 0.397 4.747 4.350 -0.001 0.000 0.289 65 T C 0.665 175.215 174.700 -0.250 0.000 1.082 65 T CA -0.892 61.060 62.100 -0.247 0.000 1.009 65 T CB 1.720 70.437 68.868 -0.251 0.000 1.234 65 T HN 0.607 nan 8.240 nan 0.000 0.526 66 R N -0.421 119.876 120.500 -0.339 0.000 2.119 66 R HA -0.159 4.181 4.340 -0.001 0.000 0.246 66 R C 1.529 177.771 176.300 -0.096 0.000 1.146 66 R CA 1.900 57.854 56.100 -0.243 0.000 0.962 66 R CB -0.481 29.661 30.300 -0.263 0.000 0.863 66 R HN 0.677 nan 8.270 nan 0.000 0.442 67 H N -1.136 117.898 119.070 -0.061 0.000 2.543 67 H HA 0.299 4.855 4.556 -0.000 0.000 0.269 67 H C 1.010 176.310 175.328 -0.047 0.000 1.005 67 H CA 0.761 56.782 56.048 -0.046 0.000 1.146 67 H CB -0.002 29.736 29.762 -0.039 0.000 1.353 67 H HN 0.486 nan 8.280 nan 0.000 0.595 68 G N -0.159 108.650 108.800 0.015 0.000 2.318 68 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.367 68 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.367 68 G C -0.770 174.091 174.900 -0.065 0.000 1.260 68 G CA -0.462 44.632 45.100 -0.010 0.000 1.055 68 G HN 0.459 nan 8.290 nan 0.000 0.484 69 V N -1.651 118.215 119.914 -0.080 0.000 2.612 69 V HA 0.937 5.057 4.120 -0.001 0.000 0.301 69 V C 0.050 176.035 176.094 -0.183 0.000 1.046 69 V CA -0.548 61.639 62.300 -0.189 0.000 0.946 69 V CB 1.463 33.166 31.823 -0.200 0.000 1.003 69 V HN 1.869 nan 8.190 nan 0.000 0.459 70 I N 1.423 121.829 120.570 -0.272 0.000 2.787 70 I HA 0.498 4.667 4.170 -0.001 0.000 0.294 70 I C -0.758 175.233 176.117 -0.211 0.000 1.365 70 I CA -0.152 61.043 61.300 -0.176 0.000 1.029 70 I CB 2.328 40.268 38.000 -0.100 0.000 1.313 70 I HN 0.864 nan 8.210 nan 0.000 0.431 71 E N 4.439 124.573 120.200 -0.111 0.000 2.134 71 E HA 0.416 4.765 4.350 -0.001 0.000 0.278 71 E C -0.820 175.767 176.600 -0.021 0.000 0.959 71 E CA -0.439 55.932 56.400 -0.049 0.000 0.783 71 E CB 1.437 31.149 29.700 0.020 0.000 1.095 71 E HN 0.623 nan 8.360 nan 0.000 0.399 72 S N 3.113 118.806 115.700 -0.011 0.000 2.584 72 S HA 0.392 4.861 4.470 -0.001 0.000 0.273 72 S C 0.087 174.692 174.600 0.007 0.000 1.311 72 S CA -0.700 57.498 58.200 -0.004 0.000 1.034 72 S CB 1.858 65.055 63.200 -0.005 0.000 0.939 72 S HN 0.441 nan 8.310 nan 0.000 0.513 73 E N 0.000 120.202 120.200 0.004 0.000 2.725 73 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 73 E CA 0.000 56.404 56.400 0.006 0.000 0.976 73 E CB 0.000 29.705 29.700 0.008 0.000 0.812 73 E HN 0.000 nan 8.360 nan 0.000 0.440