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 2zp8_1_D DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 0.000 174.709 174.600 0.181 0.000 0.000 7 S CA 0.000 58.275 58.200 0.124 0.000 0.000 7 S CB 0.000 63.273 63.200 0.122 0.000 0.000 8 D N 1.516 122.045 120.400 0.216 0.000 2.217 8 D HA 0.763 5.403 4.640 0.000 0.000 0.248 8 D C -0.518 175.957 176.300 0.291 0.000 1.008 8 D CA -0.069 54.067 54.000 0.225 0.000 0.914 8 D CB 1.255 42.163 40.800 0.180 0.000 1.182 8 D HN 0.426 nan 8.370 nan 0.000 0.451 9 F N 0.079 120.066 119.950 0.061 0.000 2.650 9 F HA 0.721 5.248 4.527 -0.000 0.000 0.320 9 F C -1.074 174.687 175.800 -0.064 0.000 1.091 9 F CA -1.152 56.820 58.000 -0.047 0.000 0.962 9 F CB 0.836 39.815 39.000 -0.035 0.000 1.363 9 F HN 0.111 nan 8.300 nan 0.000 0.482 10 V N -0.105 119.831 119.914 0.036 0.000 2.962 10 V HA 0.869 4.989 4.120 0.000 0.000 0.313 10 V C -1.594 174.612 176.094 0.186 0.000 1.099 10 V CA -1.015 61.266 62.300 -0.032 0.000 0.971 10 V CB 1.415 33.172 31.823 -0.110 0.000 1.028 10 V HN 0.897 nan 8.190 nan 0.000 0.430 11 V N 4.597 124.598 119.914 0.144 0.000 2.435 11 V HA 0.597 4.717 4.120 0.000 0.000 0.290 11 V C -0.278 175.877 176.094 0.102 0.000 1.030 11 V CA -0.271 62.130 62.300 0.168 0.000 0.881 11 V CB 1.394 33.344 31.823 0.213 0.000 0.983 11 V HN 0.806 nan 8.190 nan 0.000 0.445 12 I N 4.957 125.579 120.570 0.086 0.000 2.468 12 I HA 0.457 4.627 4.170 0.000 0.000 0.285 12 I C -0.384 175.780 176.117 0.078 0.000 1.039 12 I CA -0.468 60.874 61.300 0.070 0.000 1.074 12 I CB 1.748 39.766 38.000 0.030 0.000 1.228 12 I HN 0.489 nan 8.210 nan 0.000 0.436 13 K N 5.736 126.205 120.400 0.115 0.000 2.339 13 K HA 0.751 5.071 4.320 0.000 0.000 0.264 13 K C -0.405 176.245 176.600 0.084 0.000 0.986 13 K CA -0.476 55.865 56.287 0.090 0.000 0.866 13 K CB 1.537 34.091 32.500 0.090 0.000 1.103 13 K HN 0.707 nan 8.250 nan 0.000 0.441 14 A N 4.944 127.792 122.820 0.047 0.000 2.450 14 A HA 0.222 4.542 4.320 0.000 0.000 0.255 14 A C 0.444 178.049 177.584 0.036 0.000 1.096 14 A CA -0.259 51.799 52.037 0.035 0.000 0.778 14 A CB 0.003 19.013 19.000 0.016 0.000 1.031 14 A HN 0.931 nan 8.150 nan 0.000 0.494 15 L N 1.492 122.740 121.223 0.040 0.000 2.667 15 L HA 0.239 4.579 4.340 0.000 0.000 0.232 15 L C 0.691 177.573 176.870 0.020 0.000 1.138 15 L CA 0.187 55.047 54.840 0.035 0.000 0.921 15 L CB -0.497 41.593 42.059 0.053 0.000 1.180 15 L HN 0.960 nan 8.230 nan 0.000 0.487 16 E N -2.462 117.747 120.200 0.014 0.000 2.447 16 E HA 0.292 4.642 4.350 0.000 0.000 0.279 16 E C -1.527 175.074 176.600 0.002 0.000 1.053 16 E CA -1.008 55.396 56.400 0.006 0.000 0.840 16 E CB 1.017 30.720 29.700 0.005 0.000 1.409 16 E HN -0.222 nan 8.360 nan 0.000 0.461 17 D N -0.113 120.286 120.400 -0.002 0.000 2.362 17 D HA 0.341 4.981 4.640 0.000 0.000 0.242 17 D C 0.830 177.125 176.300 -0.009 0.000 1.132 17 D CA 1.548 55.545 54.000 -0.005 0.000 0.907 17 D CB 1.098 41.895 40.800 -0.005 0.000 1.195 17 D HN 0.853 nan 8.370 nan 0.000 0.429 18 G N 0.422 109.214 108.800 -0.013 0.000 2.198 18 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 18 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 18 G C 0.268 175.152 174.900 -0.026 0.000 1.042 18 G CA -0.027 45.061 45.100 -0.021 0.000 0.791 18 G HN 0.452 nan 8.290 nan 0.000 0.502 19 V N 0.688 120.589 119.914 -0.022 0.000 2.715 19 V HA 0.344 4.464 4.120 0.000 0.000 0.299 19 V C 0.349 176.418 176.094 -0.043 0.000 1.054 19 V CA -0.366 61.918 62.300 -0.027 0.000 1.077 19 V CB 1.344 33.160 31.823 -0.013 0.000 0.972 19 V HN 0.427 nan 8.190 nan 0.000 0.484 20 N N 3.146 121.809 118.700 -0.062 0.000 2.342 20 N HA 0.469 5.209 4.740 0.000 0.000 0.293 20 N C -0.950 174.504 175.510 -0.094 0.000 1.026 20 N CA -0.344 52.651 53.050 -0.091 0.000 0.857 20 N CB 2.075 40.485 38.487 -0.129 0.000 1.256 20 N HN 0.329 nan 8.380 nan 0.000 0.484 21 V N 3.739 123.602 119.914 -0.084 0.000 2.347 21 V HA 0.459 4.579 4.120 0.000 0.000 0.280 21 V C 0.221 176.253 176.094 -0.104 0.000 1.021 21 V CA -0.564 61.693 62.300 -0.072 0.000 0.847 21 V CB 0.718 32.526 31.823 -0.025 0.000 0.990 21 V HN 0.500 nan 8.190 nan 0.000 0.444 22 I N 4.168 124.643 120.570 -0.158 0.000 2.362 22 I HA 0.491 4.661 4.170 0.000 0.000 0.289 22 I C 0.908 176.940 176.117 -0.142 0.000 0.994 22 I CA -0.344 60.813 61.300 -0.239 0.000 1.158 22 I CB 1.762 39.456 38.000 -0.511 0.000 1.315 22 I HN 0.685 nan 8.210 nan 0.000 0.451 23 G N 7.125 115.836 108.800 -0.149 0.000 2.333 23 G HA2 0.531 4.491 3.960 0.000 0.000 0.290 23 G HA3 0.531 4.491 3.960 0.000 0.000 0.290 23 G C -0.693 174.084 174.900 -0.205 0.000 1.150 23 G CA -0.347 44.651 45.100 -0.170 0.000 0.895 23 G HN 0.310 nan 8.290 nan 0.000 0.444 24 L N 2.228 123.513 121.223 0.102 0.000 2.307 24 L HA 0.376 4.716 4.340 0.000 0.000 0.282 24 L C 1.241 178.274 176.870 0.271 0.000 1.051 24 L CA -0.491 54.480 54.840 0.219 0.000 0.804 24 L CB 1.594 43.799 42.059 0.243 0.000 1.197 24 L HN 0.625 nan 8.230 nan 0.000 0.431 25 T N 0.341 115.069 114.554 0.290 0.000 2.870 25 T HA 0.260 4.610 4.350 0.000 0.000 0.300 25 T C 0.326 175.136 174.700 0.183 0.000 0.989 25 T CA -0.710 61.585 62.100 0.325 0.000 1.139 25 T CB 0.435 69.455 68.868 0.254 0.000 0.920 25 T HN 0.575 nan 8.240 nan 0.000 0.537 26 R N 1.834 122.426 120.500 0.153 0.000 2.590 26 R HA 0.500 4.840 4.340 0.000 0.000 0.274 26 R C 0.803 177.123 176.300 0.034 0.000 1.061 26 R CA 1.103 57.246 56.100 0.073 0.000 1.081 26 R CB -0.401 29.918 30.300 0.030 0.000 0.984 26 R HN 1.203 nan 8.270 nan 0.000 0.448 27 G N 1.161 109.972 108.800 0.018 0.000 2.316 27 G HA2 0.003 3.963 3.960 0.000 0.000 0.349 27 G HA3 0.003 3.963 3.960 0.000 0.000 0.349 27 G C 0.118 175.023 174.900 0.007 0.000 1.274 27 G CA -0.161 44.942 45.100 0.005 0.000 1.018 27 G HN 0.716 nan 8.290 nan 0.000 0.486 28 A N -0.562 122.259 122.820 0.003 0.000 1.902 28 A HA 0.252 4.572 4.320 0.000 0.000 0.217 28 A C 0.982 178.567 177.584 0.002 0.000 1.181 28 A CA 2.534 54.572 52.037 0.001 0.000 0.623 28 A CB -0.620 18.379 19.000 -0.002 0.000 0.818 28 A HN 0.780 nan 8.150 nan 0.000 0.443 29 D N -0.917 119.486 120.400 0.005 0.000 2.193 29 D HA 0.501 5.141 4.640 0.000 0.000 0.249 29 D C -0.703 175.600 176.300 0.006 0.000 1.034 29 D CA 0.180 54.180 54.000 -0.001 0.000 0.902 29 D CB 1.326 42.124 40.800 -0.003 0.000 1.182 29 D HN -0.007 nan 8.370 nan 0.000 0.436 30 T N 1.860 116.404 114.554 -0.017 0.000 2.977 30 T HA 0.491 4.841 4.350 0.000 0.000 0.346 30 T C -0.272 174.364 174.700 -0.106 0.000 1.140 30 T CA -0.902 61.186 62.100 -0.020 0.000 1.040 30 T CB 0.248 69.109 68.868 -0.013 0.000 1.046 30 T HN 0.364 nan 8.240 nan 0.000 0.494 31 R N 0.796 121.242 120.500 -0.091 0.000 2.888 31 R HA 0.766 5.106 4.340 0.000 0.000 0.264 31 R C -1.401 174.827 176.300 -0.119 0.000 1.045 31 R CA -1.132 54.827 56.100 -0.235 0.000 0.962 31 R CB 0.933 31.163 30.300 -0.118 0.000 1.210 31 R HN 0.155 nan 8.270 nan 0.000 0.479 32 F N 2.027 121.977 119.950 0.001 0.000 2.368 32 F HA 0.246 4.773 4.527 0.000 0.000 0.362 32 F C 1.166 176.941 175.800 -0.042 0.000 1.137 32 F CA -1.105 56.852 58.000 -0.073 0.000 1.161 32 F CB 0.299 39.252 39.000 -0.078 0.000 1.265 32 F HN 0.755 nan 8.300 nan 0.000 0.530 33 H N -0.520 118.696 119.070 0.243 0.000 2.470 33 H HA 0.107 4.663 4.556 0.000 0.000 0.289 33 H C 0.069 175.527 175.328 0.216 0.000 1.033 33 H CA 1.124 57.282 56.048 0.183 0.000 1.331 33 H CB -0.103 29.752 29.762 0.154 0.000 1.414 33 H HN 0.589 nan 8.280 nan 0.000 0.545 34 H N -0.852 118.135 119.070 -0.138 0.000 3.046 34 H HA 0.487 5.043 4.556 0.000 0.000 0.363 34 H C -1.571 173.692 175.328 -0.110 0.000 1.203 34 H CA -0.694 55.340 56.048 -0.022 0.000 1.169 34 H CB 2.088 31.931 29.762 0.134 0.000 1.851 34 H HN 0.150 nan 8.280 nan 0.000 0.546 35 S N 3.265 118.497 115.700 -0.779 0.000 2.789 35 S HA 0.260 4.730 4.470 0.000 0.000 0.286 35 S C -1.241 172.995 174.600 -0.608 0.000 1.153 35 S CA -0.723 57.162 58.200 -0.524 0.000 1.084 35 S CB 0.735 63.734 63.200 -0.335 0.000 1.036 35 S HN 0.653 nan 8.310 nan 0.000 0.484 36 E N 3.138 123.171 120.200 -0.278 0.000 2.283 36 E HA 0.319 4.669 4.350 0.000 0.000 0.278 36 E C -0.381 176.183 176.600 -0.059 0.000 1.027 36 E CA -0.255 56.124 56.400 -0.035 0.000 0.843 36 E CB 0.800 30.607 29.700 0.179 0.000 1.062 36 E HN 0.575 nan 8.360 nan 0.000 0.401 37 K N 4.306 124.680 120.400 -0.044 0.000 2.172 37 K HA 0.387 4.707 4.320 0.000 0.000 0.276 37 K C -0.995 175.597 176.600 -0.013 0.000 1.013 37 K CA -0.497 55.767 56.287 -0.037 0.000 0.913 37 K CB 0.523 33.000 32.500 -0.037 0.000 1.055 37 K HN 0.516 nan 8.250 nan 0.000 0.461 38 L N 3.644 124.858 121.223 -0.014 0.000 2.362 38 L HA 0.373 4.713 4.340 0.000 0.000 0.275 38 L C -0.540 176.327 176.870 -0.006 0.000 0.998 38 L CA -1.074 53.763 54.840 -0.004 0.000 0.820 38 L CB 1.958 44.018 42.059 0.001 0.000 1.270 38 L HN 0.700 nan 8.230 nan 0.000 0.415 39 D N 1.611 122.009 120.400 -0.003 0.000 2.387 39 D HA 0.139 4.779 4.640 0.000 0.000 0.255 39 D C -0.141 176.159 176.300 -0.000 0.000 1.081 39 D CA -0.622 53.376 54.000 -0.003 0.000 0.994 39 D CB 1.323 42.121 40.800 -0.004 0.000 1.127 39 D HN 0.281 nan 8.370 nan 0.000 0.513 40 K N 0.195 120.595 120.400 -0.000 0.000 2.405 40 K HA 0.098 4.418 4.320 0.000 0.000 0.273 40 K C 0.832 177.432 176.600 0.001 0.000 1.116 40 K CA 0.923 57.211 56.287 0.002 0.000 1.155 40 K CB -0.414 32.087 32.500 0.001 0.000 0.858 40 K HN 0.671 nan 8.250 nan 0.000 0.477 41 G N 3.208 112.010 108.800 0.003 0.000 2.254 41 G HA2 -0.246 3.714 3.960 0.000 0.000 0.225 41 G HA3 -0.246 3.714 3.960 0.000 0.000 0.225 41 G C -0.137 174.764 174.900 0.001 0.000 1.003 41 G CA -0.066 45.034 45.100 -0.001 0.000 0.622 41 G HN 0.664 nan 8.290 nan 0.000 0.507 42 E N 0.023 120.225 120.200 0.003 0.000 2.436 42 E HA 0.425 4.775 4.350 0.000 0.000 0.262 42 E C -0.179 176.427 176.600 0.011 0.000 1.063 42 E CA 0.363 56.766 56.400 0.004 0.000 0.944 42 E CB 1.486 31.189 29.700 0.004 0.000 0.950 42 E HN 0.180 nan 8.360 nan 0.000 0.444 43 V N 3.604 123.524 119.914 0.010 0.000 2.531 43 V HA 0.272 4.392 4.120 0.000 0.000 0.301 43 V C -0.991 175.112 176.094 0.016 0.000 1.034 43 V CA -0.810 61.501 62.300 0.019 0.000 0.865 43 V CB 1.642 33.477 31.823 0.019 0.000 0.995 43 V HN 0.397 nan 8.190 nan 0.000 0.424 44 L N 6.788 128.024 121.223 0.023 0.000 2.329 44 L HA 0.711 5.051 4.340 0.000 0.000 0.279 44 L C -0.724 176.162 176.870 0.025 0.000 1.014 44 L CA 0.032 54.881 54.840 0.016 0.000 0.814 44 L CB 1.519 43.588 42.059 0.016 0.000 1.257 44 L HN 0.570 nan 8.230 nan 0.000 0.424 45 I N 5.374 125.949 120.570 0.008 0.000 2.390 45 I HA 0.666 4.836 4.170 0.000 0.000 0.283 45 I C -0.305 175.813 176.117 0.002 0.000 1.016 45 I CA -0.324 60.988 61.300 0.021 0.000 1.151 45 I CB 1.521 39.488 38.000 -0.055 0.000 1.293 45 I HN 0.751 nan 8.210 nan 0.000 0.458 46 A N 6.194 129.029 122.820 0.025 0.000 2.343 46 A HA 0.687 5.007 4.320 0.000 0.000 0.316 46 A C -0.573 176.983 177.584 -0.046 0.000 1.104 46 A CA -0.589 51.429 52.037 -0.032 0.000 0.768 46 A CB 1.058 20.015 19.000 -0.073 0.000 1.213 46 A HN 0.679 nan 8.150 nan 0.000 0.456 47 Q N 0.674 120.457 119.800 -0.029 0.000 2.260 47 Q HA 0.476 4.816 4.340 0.000 0.000 0.238 47 Q C -1.193 174.739 176.000 -0.113 0.000 0.948 47 Q CA -0.303 55.499 55.803 -0.002 0.000 0.895 47 Q CB 1.134 29.919 28.738 0.078 0.000 1.218 47 Q HN 0.658 nan 8.270 nan 0.000 0.470 48 F N 0.929 120.932 119.950 0.089 0.000 2.429 48 F HA 0.206 4.733 4.527 0.000 0.000 0.348 48 F C 1.053 176.896 175.800 0.072 0.000 1.109 48 F CA 0.102 58.147 58.000 0.075 0.000 1.232 48 F CB 0.907 39.937 39.000 0.049 0.000 1.157 48 F HN 0.493 nan 8.300 nan 0.000 0.564 49 T N -1.940 112.775 114.554 0.268 0.000 2.716 49 T HA 0.247 4.598 4.350 0.000 0.000 0.286 49 T C 0.644 175.419 174.700 0.126 0.000 1.052 49 T CA -0.792 61.413 62.100 0.175 0.000 1.024 49 T CB 1.310 70.276 68.868 0.162 0.000 1.349 49 T HN 0.671 nan 8.240 nan 0.000 0.525 50 E N -0.732 119.509 120.200 0.069 0.000 2.455 50 E HA -0.201 4.149 4.350 0.000 0.000 0.202 50 E C 0.691 177.107 176.600 -0.308 0.000 1.045 50 E CA 1.340 57.673 56.400 -0.112 0.000 0.872 50 E CB -0.103 29.497 29.700 -0.166 0.000 0.792 50 E HN 0.754 nan 8.360 nan 0.000 0.542 51 H N -2.107 116.972 119.070 0.015 0.000 3.400 51 H HA 0.200 4.756 4.556 0.000 0.000 0.251 51 H C -0.462 174.909 175.328 0.070 0.000 1.040 51 H CA 0.469 56.494 56.048 -0.038 0.000 1.175 51 H CB 1.301 30.948 29.762 -0.192 0.000 1.487 51 H HN -0.093 nan 8.280 nan 0.000 0.505 52 T N 0.349 115.069 114.554 0.277 0.000 2.791 52 T HA 0.273 4.623 4.350 0.000 0.000 0.288 52 T C 0.564 175.490 174.700 0.377 0.000 0.999 52 T CA -0.366 61.963 62.100 0.381 0.000 0.952 52 T CB 1.420 70.501 68.868 0.355 0.000 0.938 52 T HN 0.287 nan 8.240 nan 0.000 0.444 53 S N 0.746 116.638 115.700 0.321 0.000 2.603 53 S HA 0.650 5.120 4.470 0.000 0.000 0.232 53 S C 0.425 175.170 174.600 0.242 0.000 1.016 53 S CA -0.369 57.970 58.200 0.231 0.000 0.976 53 S CB 0.456 63.710 63.200 0.090 0.000 0.921 53 S HN 0.947 nan 8.310 nan 0.000 0.516 54 A N 0.911 123.949 122.820 0.364 0.000 2.566 54 A HA 0.764 5.084 4.320 0.000 0.000 0.297 54 A C -1.480 176.279 177.584 0.290 0.000 1.059 54 A CA -0.704 51.542 52.037 0.348 0.000 0.691 54 A CB 0.983 20.101 19.000 0.196 0.000 1.282 54 A HN 0.371 nan 8.150 nan 0.000 0.401 55 I N 1.322 122.038 120.570 0.243 0.000 2.466 55 I HA 0.433 4.604 4.170 0.000 0.000 0.289 55 I C -0.235 175.912 176.117 0.050 0.000 1.026 55 I CA -0.474 60.875 61.300 0.082 0.000 1.078 55 I CB 2.273 40.250 38.000 -0.038 0.000 1.249 55 I HN 0.685 nan 8.210 nan 0.000 0.429 56 K N 5.421 125.816 120.400 -0.008 0.000 2.244 56 K HA 0.721 5.041 4.320 0.000 0.000 0.260 56 K C -1.517 175.040 176.600 -0.072 0.000 0.951 56 K CA -0.527 55.738 56.287 -0.036 0.000 0.826 56 K CB 1.894 34.349 32.500 -0.075 0.000 1.108 56 K HN 0.377 nan 8.250 nan 0.000 0.433 57 V N 5.184 125.068 119.914 -0.049 0.000 2.495 57 V HA 0.535 4.655 4.120 0.000 0.000 0.298 57 V C -0.873 175.191 176.094 -0.051 0.000 1.031 57 V CA -0.796 61.472 62.300 -0.052 0.000 0.871 57 V CB 1.600 33.403 31.823 -0.033 0.000 0.988 57 V HN 0.851 nan 8.190 nan 0.000 0.432 58 R N 3.095 123.560 120.500 -0.059 0.000 2.621 58 R HA 0.887 5.227 4.340 0.000 0.000 0.284 58 R C -0.071 176.206 176.300 -0.039 0.000 0.998 58 R CA -0.502 55.569 56.100 -0.050 0.000 0.895 58 R CB 2.060 32.320 30.300 -0.066 0.000 1.195 58 R HN 1.227 nan 8.270 nan 0.000 0.450 59 G N 1.559 110.344 108.800 -0.025 0.000 2.619 59 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 59 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 59 G C -1.242 173.654 174.900 -0.007 0.000 1.256 59 G CA -0.909 44.181 45.100 -0.016 0.000 0.826 59 G HN 0.690 nan 8.290 nan 0.000 0.619 60 K N 0.276 120.677 120.400 0.002 0.000 2.402 60 K HA 0.562 4.882 4.320 0.000 0.000 0.285 60 K C 0.408 177.022 176.600 0.025 0.000 1.054 60 K CA 0.651 56.945 56.287 0.013 0.000 1.001 60 K CB 0.065 32.575 32.500 0.018 0.000 0.946 60 K HN 1.601 nan 8.250 nan 0.000 0.473 61 A N 4.433 127.271 122.820 0.031 0.000 2.574 61 A HA 0.291 4.611 4.320 0.000 0.000 0.297 61 A C -2.110 175.522 177.584 0.079 0.000 1.062 61 A CA -0.722 51.348 52.037 0.056 0.000 0.686 61 A CB 0.750 19.769 19.000 0.031 0.000 1.285 61 A HN 0.732 nan 8.150 nan 0.000 0.403 62 Y N 1.884 122.185 120.300 0.002 0.000 2.341 62 Y HA 0.692 5.242 4.550 0.000 0.000 0.340 62 Y C -0.504 175.400 175.900 0.007 0.000 0.997 62 Y CA -0.182 57.921 58.100 0.005 0.000 1.149 62 Y CB 0.678 39.142 38.460 0.007 0.000 1.171 62 Y HN 0.535 nan 8.280 nan 0.000 0.494 63 I N 6.153 126.570 120.570 -0.255 0.000 2.498 63 I HA 0.302 4.472 4.170 0.000 0.000 0.290 63 I C -1.011 175.020 176.117 -0.144 0.000 1.032 63 I CA -0.815 60.420 61.300 -0.108 0.000 1.073 63 I CB 2.097 40.042 38.000 -0.092 0.000 1.251 63 I HN 0.509 nan 8.210 nan 0.000 0.426 64 Q N 4.612 124.408 119.800 -0.006 0.000 2.333 64 Q HA 0.489 4.829 4.340 0.000 0.000 0.268 64 Q C -0.662 175.297 176.000 -0.069 0.000 1.007 64 Q CA -0.627 55.176 55.803 -0.001 0.000 0.810 64 Q CB 2.432 31.233 28.738 0.106 0.000 1.264 64 Q HN 0.749 nan 8.270 nan 0.000 0.452 65 T N -1.839 112.655 114.554 -0.101 0.000 2.926 65 T HA 0.364 4.714 4.350 0.000 0.000 0.289 65 T C 0.711 175.301 174.700 -0.184 0.000 1.054 65 T CA -0.963 61.027 62.100 -0.182 0.000 1.015 65 T CB 1.563 70.338 68.868 -0.155 0.000 1.167 65 T HN 0.662 nan 8.240 nan 0.000 0.526 66 R N -0.496 119.843 120.500 -0.269 0.000 2.211 66 R HA -0.175 4.166 4.340 0.000 0.000 0.240 66 R C 1.298 177.591 176.300 -0.012 0.000 1.144 66 R CA 1.576 57.568 56.100 -0.181 0.000 0.992 66 R CB -0.441 29.730 30.300 -0.215 0.000 0.869 66 R HN 0.684 nan 8.270 nan 0.000 0.462 67 H N -1.015 118.023 119.070 -0.054 0.000 2.551 67 H HA 0.295 4.851 4.556 0.000 0.000 0.266 67 H C 0.947 176.253 175.328 -0.037 0.000 0.977 67 H CA 0.771 56.796 56.048 -0.038 0.000 1.163 67 H CB 0.424 30.167 29.762 -0.031 0.000 1.381 67 H HN 0.488 nan 8.280 nan 0.000 0.581 68 G N -0.189 108.648 108.800 0.062 0.000 2.434 68 G HA2 -0.106 3.854 3.960 0.000 0.000 0.671 68 G HA3 -0.106 3.854 3.960 0.000 0.000 0.671 68 G C -0.548 174.342 174.900 -0.016 0.000 1.280 68 G CA -0.497 44.617 45.100 0.024 0.000 0.975 68 G HN 0.465 nan 8.290 nan 0.000 0.510 69 V N -1.134 118.754 119.914 -0.042 0.000 2.686 69 V HA 0.874 4.994 4.120 0.000 0.000 0.295 69 V C 0.507 176.495 176.094 -0.177 0.000 1.057 69 V CA -0.154 62.057 62.300 -0.148 0.000 1.012 69 V CB 1.380 33.087 31.823 -0.192 0.000 1.006 69 V HN 1.666 nan 8.190 nan 0.000 0.477 70 I N 2.171 122.585 120.570 -0.261 0.000 2.752 70 I HA 0.556 4.726 4.170 0.000 0.000 0.295 70 I C -0.711 175.250 176.117 -0.260 0.000 1.219 70 I CA -0.435 60.749 61.300 -0.194 0.000 1.030 70 I CB 2.217 40.158 38.000 -0.097 0.000 1.259 70 I HN 0.843 nan 8.210 nan 0.000 0.423 71 E N 4.710 124.798 120.200 -0.187 0.000 2.151 71 E HA 0.345 4.695 4.350 0.000 0.000 0.275 71 E C -0.730 175.830 176.600 -0.068 0.000 0.936 71 E CA -0.600 55.714 56.400 -0.143 0.000 0.777 71 E CB 1.809 31.457 29.700 -0.085 0.000 1.108 71 E HN 0.618 nan 8.360 nan 0.000 0.401 72 S N 2.406 118.078 115.700 -0.047 0.000 2.565 72 S HA 0.274 4.744 4.470 0.000 0.000 0.274 72 S C 0.003 174.597 174.600 -0.010 0.000 1.309 72 S CA -0.843 57.342 58.200 -0.024 0.000 1.043 72 S CB 1.692 64.879 63.200 -0.021 0.000 0.939 72 S HN 0.461 nan 8.310 nan 0.000 0.504 73 E N 1.471 121.666 120.200 -0.008 0.000 2.248 73 E HA 0.596 4.946 4.350 0.000 0.000 0.272 73 E C 0.357 176.956 176.600 -0.003 0.000 1.008 73 E CA -0.378 56.022 56.400 -0.002 0.000 0.856 73 E CB 1.138 30.837 29.700 -0.001 0.000 1.120 73 E HN 0.871 nan 8.360 nan 0.000 0.397 74 G N 2.642 111.442 108.800 0.000 0.000 2.503 74 G HA2 0.206 4.166 3.960 0.000 0.000 0.257 74 G HA3 0.206 4.166 3.960 0.000 0.000 0.257 74 G C -0.249 174.649 174.900 -0.003 0.000 1.214 74 G CA -0.445 44.653 45.100 -0.002 0.000 0.839 74 G HN 0.555 nan 8.290 nan 0.000 0.559 75 K N 0.000 120.396 120.400 -0.006 0.000 2.780 75 K HA 0.000 4.320 4.320 0.000 0.000 0.191 75 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 75 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543