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_I 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 0.000 174.708 174.600 0.181 0.000 1.055 7 S CA 0.000 58.272 58.200 0.120 0.000 1.107 7 S CB 0.000 63.269 63.200 0.115 0.000 0.593 8 D N 1.817 122.323 120.400 0.177 0.000 2.351 8 D HA 0.352 4.992 4.640 0.000 0.000 0.232 8 D C 0.233 176.686 176.300 0.255 0.000 1.275 8 D CA 1.431 55.533 54.000 0.170 0.000 0.882 8 D CB 0.026 40.917 40.800 0.152 0.000 1.221 8 D HN 0.618 nan 8.370 nan 0.000 0.485 9 F N -2.184 117.790 119.950 0.041 0.000 2.745 9 F HA 0.552 5.080 4.527 0.000 0.000 0.316 9 F C -1.246 174.500 175.800 -0.090 0.000 1.155 9 F CA -1.196 56.761 58.000 -0.072 0.000 0.937 9 F CB 0.853 39.819 39.000 -0.057 0.000 1.361 9 F HN 0.103 nan 8.300 nan 0.000 0.472 10 V N -0.122 119.834 119.914 0.071 0.000 2.604 10 V HA 0.839 4.959 4.120 0.000 0.000 0.305 10 V C -1.037 175.169 176.094 0.187 0.000 1.043 10 V CA -1.073 61.227 62.300 0.001 0.000 0.888 10 V CB 1.086 32.852 31.823 -0.095 0.000 0.995 10 V HN 0.858 nan 8.190 nan 0.000 0.429 11 V N 5.502 125.511 119.914 0.159 0.000 2.383 11 V HA 0.530 4.650 4.120 0.000 0.000 0.275 11 V C -0.055 176.090 176.094 0.084 0.000 1.036 11 V CA -0.207 62.188 62.300 0.159 0.000 0.889 11 V CB 0.944 32.878 31.823 0.185 0.000 0.985 11 V HN 0.797 nan 8.190 nan 0.000 0.459 12 I N 5.215 125.829 120.570 0.074 0.000 2.410 12 I HA 0.468 4.638 4.170 0.000 0.000 0.286 12 I C -0.137 176.026 176.117 0.077 0.000 1.009 12 I CA -0.401 60.935 61.300 0.060 0.000 1.111 12 I CB 1.574 39.594 38.000 0.032 0.000 1.262 12 I HN 0.549 nan 8.210 nan 0.000 0.443 13 K N 5.998 126.466 120.400 0.113 0.000 2.358 13 K HA 0.724 5.044 4.320 0.000 0.000 0.260 13 K C -0.609 176.040 176.600 0.082 0.000 0.956 13 K CA -0.537 55.809 56.287 0.100 0.000 0.834 13 K CB 1.730 34.298 32.500 0.114 0.000 1.102 13 K HN 0.686 nan 8.250 nan 0.000 0.431 14 A N 5.274 128.122 122.820 0.047 0.000 2.451 14 A HA 0.222 4.542 4.320 0.000 0.000 0.266 14 A C 0.637 178.239 177.584 0.029 0.000 1.119 14 A CA -0.343 51.715 52.037 0.034 0.000 0.786 14 A CB -0.047 18.965 19.000 0.019 0.000 1.061 14 A HN 0.923 nan 8.150 nan 0.000 0.503 15 L N 1.565 122.808 121.223 0.033 0.000 2.592 15 L HA 0.188 4.529 4.340 0.000 0.000 0.227 15 L C 0.995 177.872 176.870 0.012 0.000 1.127 15 L CA 0.469 55.323 54.840 0.023 0.000 0.884 15 L CB -0.429 41.651 42.059 0.035 0.000 1.065 15 L HN 0.943 nan 8.230 nan 0.000 0.457 16 E N -2.237 117.969 120.200 0.010 0.000 2.437 16 E HA 0.241 4.591 4.350 0.000 0.000 0.280 16 E C -1.463 175.137 176.600 0.001 0.000 1.044 16 E CA -0.928 55.475 56.400 0.004 0.000 0.826 16 E CB 1.085 30.787 29.700 0.003 0.000 1.358 16 E HN -0.246 nan 8.360 nan 0.000 0.459 17 D N -0.232 120.167 120.400 -0.002 0.000 2.361 17 D HA 0.313 4.953 4.640 0.000 0.000 0.239 17 D C 0.795 177.090 176.300 -0.008 0.000 1.200 17 D CA 1.716 55.714 54.000 -0.004 0.000 0.915 17 D CB 0.811 41.607 40.800 -0.005 0.000 1.170 17 D HN 0.818 nan 8.370 nan 0.000 0.444 18 G N 0.038 108.832 108.800 -0.011 0.000 2.283 18 G HA2 -0.230 3.731 3.960 0.000 0.000 0.280 18 G HA3 -0.230 3.731 3.960 0.000 0.000 0.280 18 G C 0.361 175.249 174.900 -0.021 0.000 1.029 18 G CA 0.251 45.340 45.100 -0.018 0.000 0.840 18 G HN 0.402 nan 8.290 nan 0.000 0.505 19 V N 0.169 120.075 119.914 -0.014 0.000 2.924 19 V HA 0.462 4.582 4.120 0.000 0.000 0.305 19 V C 0.574 176.652 176.094 -0.028 0.000 1.073 19 V CA -0.049 62.242 62.300 -0.016 0.000 1.098 19 V CB 1.722 33.543 31.823 -0.002 0.000 1.000 19 V HN 0.535 nan 8.190 nan 0.000 0.484 20 N N 2.634 121.311 118.700 -0.038 0.000 2.461 20 N HA 0.373 5.113 4.740 0.000 0.000 0.284 20 N C -1.224 174.255 175.510 -0.052 0.000 1.049 20 N CA -0.377 52.638 53.050 -0.059 0.000 0.889 20 N CB 1.873 40.306 38.487 -0.091 0.000 1.365 20 N HN 0.276 nan 8.380 nan 0.000 0.499 21 V N 5.048 124.941 119.914 -0.035 0.000 2.348 21 V HA 0.476 4.596 4.120 0.000 0.000 0.270 21 V C 0.381 176.465 176.094 -0.018 0.000 1.037 21 V CA -0.537 61.754 62.300 -0.017 0.000 0.872 21 V CB 0.237 32.065 31.823 0.008 0.000 1.002 21 V HN 0.514 nan 8.190 nan 0.000 0.464 22 I N 3.613 124.163 120.570 -0.033 0.000 2.493 22 I HA 0.693 4.863 4.170 0.000 0.000 0.298 22 I C 0.786 176.900 176.117 -0.005 0.000 0.998 22 I CA -0.436 60.843 61.300 -0.034 0.000 1.137 22 I CB 1.885 39.829 38.000 -0.093 0.000 1.310 22 I HN 0.651 nan 8.210 nan 0.000 0.445 23 G N 5.947 114.723 108.800 -0.039 0.000 2.368 23 G HA2 0.644 4.604 3.960 0.000 0.000 0.320 23 G HA3 0.644 4.604 3.960 0.000 0.000 0.320 23 G C -0.979 173.828 174.900 -0.155 0.000 1.158 23 G CA -0.380 44.654 45.100 -0.110 0.000 0.912 23 G HN 0.238 nan 8.290 nan 0.000 0.456 24 L N 2.006 123.261 121.223 0.052 0.000 2.307 24 L HA 0.450 4.790 4.340 0.000 0.000 0.282 24 L C 1.326 178.340 176.870 0.239 0.000 1.051 24 L CA -0.734 54.185 54.840 0.132 0.000 0.804 24 L CB 1.392 43.531 42.059 0.132 0.000 1.197 24 L HN 0.684 nan 8.230 nan 0.000 0.431 25 T N 0.185 114.914 114.554 0.292 0.000 2.855 25 T HA 0.253 4.603 4.350 0.000 0.000 0.314 25 T C 0.244 175.046 174.700 0.170 0.000 1.077 25 T CA -0.530 61.750 62.100 0.299 0.000 1.095 25 T CB 0.671 69.661 68.868 0.204 0.000 0.987 25 T HN 0.640 nan 8.240 nan 0.000 0.546 26 R N 0.798 121.368 120.500 0.118 0.000 2.486 26 R HA 0.603 4.944 4.340 0.000 0.000 0.286 26 R C 0.453 176.766 176.300 0.022 0.000 0.999 26 R CA 0.412 56.547 56.100 0.058 0.000 0.993 26 R CB 0.539 30.857 30.300 0.030 0.000 1.084 26 R HN 1.263 nan 8.270 nan 0.000 0.487 27 G N 0.942 109.750 108.800 0.013 0.000 2.362 27 G HA2 -0.052 3.908 3.960 0.000 0.000 0.517 27 G HA3 -0.052 3.908 3.960 0.000 0.000 0.517 27 G C 0.178 175.084 174.900 0.011 0.000 1.256 27 G CA -0.177 44.924 45.100 0.003 0.000 1.027 27 G HN 0.732 nan 8.290 nan 0.000 0.491 28 A N -0.777 122.047 122.820 0.007 0.000 1.972 28 A HA 0.199 4.520 4.320 0.000 0.000 0.219 28 A C 0.924 178.518 177.584 0.017 0.000 1.169 28 A CA 2.363 54.405 52.037 0.009 0.000 0.635 28 A CB -0.468 18.535 19.000 0.005 0.000 0.810 28 A HN 0.712 nan 8.150 nan 0.000 0.446 29 D N -0.245 120.168 120.400 0.021 0.000 2.181 29 D HA 0.442 5.082 4.640 0.000 0.000 0.248 29 D C -0.766 175.560 176.300 0.044 0.000 1.020 29 D CA 0.091 54.109 54.000 0.029 0.000 0.891 29 D CB 1.230 42.044 40.800 0.024 0.000 1.187 29 D HN -0.005 nan 8.370 nan 0.000 0.443 30 T N 1.961 116.545 114.554 0.050 0.000 2.792 30 T HA 0.595 4.945 4.350 0.000 0.000 0.280 30 T C 0.147 174.894 174.700 0.077 0.000 0.990 30 T CA -0.878 61.264 62.100 0.070 0.000 0.960 30 T CB 1.635 70.542 68.868 0.064 0.000 0.939 30 T HN 0.420 nan 8.240 nan 0.000 0.439 31 R N 2.490 123.048 120.500 0.098 0.000 2.687 31 R HA 0.269 4.609 4.340 0.000 0.000 0.265 31 R C -1.737 174.634 176.300 0.118 0.000 1.048 31 R CA -0.877 55.279 56.100 0.093 0.000 0.884 31 R CB 0.691 31.011 30.300 0.034 0.000 1.258 31 R HN 0.591 nan 8.270 nan 0.000 0.469 32 F N 2.069 122.036 119.950 0.028 0.000 2.399 32 F HA 0.434 4.961 4.527 0.000 0.000 0.342 32 F C 0.675 176.486 175.800 0.018 0.000 1.106 32 F CA 0.039 58.023 58.000 -0.026 0.000 1.196 32 F CB 0.689 39.659 39.000 -0.050 0.000 1.163 32 F HN 0.802 nan 8.300 nan 0.000 0.547 33 H N -0.745 118.326 119.070 0.002 0.000 3.058 33 H HA 0.372 4.928 4.556 0.000 0.000 0.266 33 H C -0.593 174.813 175.328 0.129 0.000 1.135 33 H CA 0.059 56.058 56.048 -0.082 0.000 1.174 33 H CB -0.318 29.443 29.762 -0.002 0.000 1.581 33 H HN 0.864 nan 8.280 nan 0.000 0.553 34 H N 0.010 119.089 119.070 0.015 0.000 3.060 34 H HA 0.460 5.017 4.556 0.001 0.000 0.330 34 H C -1.734 173.681 175.328 0.145 0.000 1.305 34 H CA -0.387 55.739 56.048 0.130 0.000 1.209 34 H CB 1.665 31.486 29.762 0.098 0.000 1.913 34 H HN 0.186 nan 8.280 nan 0.000 0.534 35 S N 3.312 118.576 115.700 -0.728 0.000 2.737 35 S HA 0.301 4.772 4.470 0.000 0.000 0.269 35 S C -1.254 172.984 174.600 -0.603 0.000 1.150 35 S CA -0.814 57.117 58.200 -0.449 0.000 1.077 35 S CB 1.114 64.144 63.200 -0.283 0.000 1.075 35 S HN 0.673 nan 8.310 nan 0.000 0.476 36 E N 3.314 123.369 120.200 -0.243 0.000 2.194 36 E HA 0.345 4.696 4.350 0.000 0.000 0.284 36 E C -0.304 176.284 176.600 -0.021 0.000 1.035 36 E CA -0.335 56.080 56.400 0.025 0.000 0.836 36 E CB 0.832 30.728 29.700 0.327 0.000 1.070 36 E HN 0.646 nan 8.360 nan 0.000 0.401 37 K N 4.443 124.827 120.400 -0.027 0.000 2.174 37 K HA 0.293 4.614 4.320 0.000 0.000 0.275 37 K C -1.114 175.485 176.600 -0.002 0.000 1.015 37 K CA -0.694 55.577 56.287 -0.027 0.000 0.933 37 K CB 0.523 33.002 32.500 -0.035 0.000 1.025 37 K HN 0.375 nan 8.250 nan 0.000 0.463 38 L N 3.662 124.883 121.223 -0.003 0.000 2.341 38 L HA 0.385 4.725 4.340 0.000 0.000 0.278 38 L C -0.634 176.237 176.870 0.001 0.000 1.005 38 L CA -0.433 54.410 54.840 0.005 0.000 0.818 38 L CB 1.585 43.649 42.059 0.008 0.000 1.259 38 L HN 0.761 nan 8.230 nan 0.000 0.418 39 D N 1.560 121.962 120.400 0.003 0.000 2.277 39 D HA 0.174 4.814 4.640 0.000 0.000 0.250 39 D C -0.121 176.181 176.300 0.003 0.000 1.032 39 D CA -0.594 53.407 54.000 0.001 0.000 0.947 39 D CB 1.185 41.986 40.800 0.000 0.000 1.159 39 D HN 0.207 nan 8.370 nan 0.000 0.460 40 K N 0.236 120.636 120.400 0.001 0.000 2.438 40 K HA 0.094 4.414 4.320 0.000 0.000 0.270 40 K C 0.987 177.588 176.600 0.001 0.000 1.095 40 K CA 1.229 57.517 56.287 0.002 0.000 1.174 40 K CB -0.502 31.997 32.500 -0.001 0.000 0.830 40 K HN 0.603 nan 8.250 nan 0.000 0.487 41 G N 2.961 111.763 108.800 0.003 0.000 2.279 41 G HA2 -0.254 3.706 3.960 0.000 0.000 0.223 41 G HA3 -0.254 3.706 3.960 0.000 0.000 0.223 41 G C -0.391 174.512 174.900 0.005 0.000 1.015 41 G CA 0.117 45.217 45.100 -0.001 0.000 0.621 41 G HN 0.649 nan 8.290 nan 0.000 0.506 42 E N 0.498 120.703 120.200 0.008 0.000 2.392 42 E HA 0.432 4.782 4.350 0.000 0.000 0.264 42 E C -0.237 176.374 176.600 0.019 0.000 1.024 42 E CA -0.056 56.351 56.400 0.010 0.000 0.903 42 E CB 2.032 31.738 29.700 0.009 0.000 0.963 42 E HN 0.154 nan 8.360 nan 0.000 0.432 43 V N 4.047 123.971 119.914 0.018 0.000 2.459 43 V HA 0.235 4.355 4.120 0.000 0.000 0.295 43 V C -0.539 175.567 176.094 0.020 0.000 1.029 43 V CA -0.779 61.537 62.300 0.028 0.000 0.874 43 V CB 1.473 33.312 31.823 0.028 0.000 0.985 43 V HN 0.430 nan 8.190 nan 0.000 0.438 44 L N 6.768 128.006 121.223 0.025 0.000 2.305 44 L HA 0.647 4.988 4.340 0.000 0.000 0.284 44 L C -0.596 176.283 176.870 0.016 0.000 1.013 44 L CA 0.110 54.959 54.840 0.015 0.000 0.819 44 L CB 1.294 43.365 42.059 0.020 0.000 1.227 44 L HN 0.552 nan 8.230 nan 0.000 0.417 45 I N 5.677 126.239 120.570 -0.013 0.000 2.330 45 I HA 0.693 4.864 4.170 0.000 0.000 0.286 45 I C 0.032 176.121 176.117 -0.047 0.000 1.025 45 I CA -0.090 61.192 61.300 -0.030 0.000 1.197 45 I CB 1.189 39.105 38.000 -0.140 0.000 1.358 45 I HN 0.740 nan 8.210 nan 0.000 0.467 46 A N 6.129 128.956 122.820 0.013 0.000 2.454 46 A HA 0.814 5.134 4.320 0.000 0.000 0.302 46 A C -0.911 176.662 177.584 -0.018 0.000 1.079 46 A CA -0.664 51.358 52.037 -0.026 0.000 0.731 46 A CB 1.581 20.555 19.000 -0.044 0.000 1.299 46 A HN 0.646 nan 8.150 nan 0.000 0.413 47 Q N 0.143 119.918 119.800 -0.042 0.000 2.351 47 Q HA 0.557 4.897 4.340 0.000 0.000 0.273 47 Q C -1.535 174.398 176.000 -0.111 0.000 1.077 47 Q CA -0.649 55.146 55.803 -0.013 0.000 0.843 47 Q CB 1.951 30.734 28.738 0.076 0.000 1.367 47 Q HN 0.602 nan 8.270 nan 0.000 0.449 48 F N 1.582 121.590 119.950 0.097 0.000 2.467 48 F HA 0.197 4.724 4.527 0.000 0.000 0.362 48 F C 1.054 176.897 175.800 0.072 0.000 1.090 48 F CA 0.206 58.251 58.000 0.075 0.000 1.202 48 F CB 0.763 39.791 39.000 0.048 0.000 1.113 48 F HN 0.515 nan 8.300 nan 0.000 0.541 49 T N -1.340 113.366 114.554 0.254 0.000 2.693 49 T HA 0.273 4.624 4.350 0.000 0.000 0.278 49 T C 0.871 175.636 174.700 0.108 0.000 0.994 49 T CA -0.642 61.555 62.100 0.161 0.000 1.033 49 T CB 1.213 70.174 68.868 0.155 0.000 1.342 49 T HN 0.596 nan 8.240 nan 0.000 0.538 50 E N -0.509 119.719 120.200 0.047 0.000 2.204 50 E HA -0.183 4.168 4.350 0.000 0.000 0.195 50 E C 1.292 177.731 176.600 -0.267 0.000 0.990 50 E CA 1.290 57.624 56.400 -0.109 0.000 0.821 50 E CB -0.155 29.451 29.700 -0.156 0.000 0.750 50 E HN 0.756 nan 8.360 nan 0.000 0.477 51 H N -1.398 117.682 119.070 0.016 0.000 2.654 51 H HA 0.224 4.780 4.556 0.000 0.000 0.264 51 H C -0.352 175.032 175.328 0.093 0.000 0.954 51 H CA 0.757 56.781 56.048 -0.041 0.000 1.199 51 H CB 1.085 30.735 29.762 -0.187 0.000 1.446 51 H HN -0.100 nan 8.280 nan 0.000 0.516 52 T N -0.287 114.429 114.554 0.271 0.000 2.840 52 T HA 0.223 4.573 4.350 0.000 0.000 0.287 52 T C 0.430 175.332 174.700 0.337 0.000 0.991 52 T CA -0.501 61.809 62.100 0.350 0.000 0.964 52 T CB 1.496 70.566 68.868 0.336 0.000 0.954 52 T HN 0.250 nan 8.240 nan 0.000 0.438 53 S N 0.821 116.693 115.700 0.288 0.000 2.603 53 S HA 0.672 5.142 4.470 0.000 0.000 0.232 53 S C 0.370 175.109 174.600 0.232 0.000 1.016 53 S CA -0.331 57.998 58.200 0.214 0.000 0.976 53 S CB 0.472 63.717 63.200 0.076 0.000 0.921 53 S HN 0.930 nan 8.310 nan 0.000 0.516 54 A N 0.916 123.958 122.820 0.370 0.000 2.594 54 A HA 0.758 5.078 4.320 0.000 0.000 0.296 54 A C -1.533 176.224 177.584 0.288 0.000 1.061 54 A CA -0.702 51.543 52.037 0.346 0.000 0.689 54 A CB 0.949 20.051 19.000 0.171 0.000 1.280 54 A HN 0.380 nan 8.150 nan 0.000 0.406 55 I N 1.341 122.054 120.570 0.240 0.000 2.534 55 I HA 0.395 4.566 4.170 0.000 0.000 0.288 55 I C -0.384 175.773 176.117 0.066 0.000 1.077 55 I CA -0.523 60.833 61.300 0.093 0.000 1.051 55 I CB 2.316 40.302 38.000 -0.024 0.000 1.234 55 I HN 0.739 nan 8.210 nan 0.000 0.425 56 K N 5.939 126.358 120.400 0.032 0.000 2.206 56 K HA 0.676 4.996 4.320 0.000 0.000 0.264 56 K C -1.407 175.186 176.600 -0.012 0.000 0.967 56 K CA -0.476 55.817 56.287 0.011 0.000 0.844 56 K CB 1.688 34.187 32.500 -0.003 0.000 1.099 56 K HN 0.396 nan 8.250 nan 0.000 0.441 57 V N 4.917 124.825 119.914 -0.011 0.000 2.370 57 V HA 0.469 4.589 4.120 0.000 0.000 0.283 57 V C -0.170 175.910 176.094 -0.024 0.000 1.023 57 V CA -0.820 61.470 62.300 -0.018 0.000 0.857 57 V CB 1.197 33.014 31.823 -0.009 0.000 0.985 57 V HN 0.757 nan 8.190 nan 0.000 0.443 58 R N 2.954 123.433 120.500 -0.035 0.000 2.437 58 R HA 0.756 5.096 4.340 0.000 0.000 0.310 58 R C 0.290 176.572 176.300 -0.029 0.000 0.955 58 R CA 0.014 56.092 56.100 -0.038 0.000 0.851 58 R CB 1.970 32.234 30.300 -0.059 0.000 1.161 58 R HN 1.126 nan 8.270 nan 0.000 0.446 59 G N 1.966 110.755 108.800 -0.019 0.000 2.371 59 G HA2 -0.143 3.818 3.960 0.000 0.000 0.663 59 G HA3 -0.143 3.818 3.960 0.000 0.000 0.663 59 G C -1.361 173.540 174.900 0.001 0.000 1.311 59 G CA -1.078 44.016 45.100 -0.011 0.000 0.985 59 G HN 0.421 nan 8.290 nan 0.000 0.566 60 K N 0.688 121.093 120.400 0.008 0.000 2.250 60 K HA 0.594 4.915 4.320 0.000 0.000 0.285 60 K C 0.255 176.877 176.600 0.036 0.000 1.097 60 K CA 0.414 56.714 56.287 0.021 0.000 0.913 60 K CB 1.091 33.602 32.500 0.019 0.000 1.179 60 K HN 0.963 nan 8.250 nan 0.000 0.462 61 A N 3.104 125.951 122.820 0.045 0.000 2.374 61 A HA 0.371 4.691 4.320 0.000 0.000 0.317 61 A C -1.737 175.917 177.584 0.116 0.000 1.094 61 A CA -0.701 51.378 52.037 0.070 0.000 0.765 61 A CB 0.720 19.744 19.000 0.040 0.000 1.268 61 A HN 0.697 nan 8.150 nan 0.000 0.438 62 Y N 2.066 122.370 120.300 0.006 0.000 2.341 62 Y HA 0.616 5.166 4.550 0.000 0.000 0.340 62 Y C -0.865 175.042 175.900 0.012 0.000 0.997 62 Y CA -0.360 57.745 58.100 0.009 0.000 1.149 62 Y CB 0.640 39.106 38.460 0.010 0.000 1.171 62 Y HN 0.516 nan 8.280 nan 0.000 0.494 63 I N 5.180 125.585 120.570 -0.276 0.000 2.530 63 I HA 0.386 4.556 4.170 0.000 0.000 0.297 63 I C -0.845 175.102 176.117 -0.282 0.000 1.011 63 I CA -0.634 60.556 61.300 -0.183 0.000 1.107 63 I CB 2.090 40.025 38.000 -0.108 0.000 1.285 63 I HN 0.511 nan 8.210 nan 0.000 0.436 64 Q N 3.505 123.230 119.800 -0.126 0.000 2.325 64 Q HA 0.610 4.950 4.340 0.000 0.000 0.270 64 Q C -0.607 175.328 176.000 -0.108 0.000 1.020 64 Q CA -0.649 55.091 55.803 -0.106 0.000 0.785 64 Q CB 2.577 31.315 28.738 0.000 0.000 1.259 64 Q HN 0.837 nan 8.270 nan 0.000 0.452 65 T N -1.477 112.996 114.554 -0.134 0.000 2.883 65 T HA 0.389 4.739 4.350 0.000 0.000 0.284 65 T C 0.793 175.358 174.700 -0.225 0.000 1.041 65 T CA -0.678 61.300 62.100 -0.204 0.000 1.007 65 T CB 1.665 70.420 68.868 -0.188 0.000 1.220 65 T HN 0.637 nan 8.240 nan 0.000 0.552 66 R N -0.546 119.752 120.500 -0.338 0.000 2.103 66 R HA -0.127 4.213 4.340 0.000 0.000 0.242 66 R C 1.506 177.759 176.300 -0.078 0.000 1.142 66 R CA 1.692 57.637 56.100 -0.259 0.000 0.960 66 R CB -0.532 29.579 30.300 -0.316 0.000 0.858 66 R HN 0.680 nan 8.270 nan 0.000 0.439 67 H N -0.733 118.302 119.070 -0.059 0.000 2.562 67 H HA 0.246 4.802 4.556 0.000 0.000 0.274 67 H C 0.945 176.245 175.328 -0.047 0.000 1.038 67 H CA 0.793 56.814 56.048 -0.045 0.000 1.161 67 H CB -0.316 29.424 29.762 -0.036 0.000 1.318 67 H HN 0.513 nan 8.280 nan 0.000 0.617 68 G N -0.394 108.428 108.800 0.036 0.000 2.409 68 G HA2 -0.105 3.855 3.960 0.000 0.000 0.421 68 G HA3 -0.105 3.855 3.960 0.000 0.000 0.421 68 G C -0.558 174.308 174.900 -0.057 0.000 1.259 68 G CA -0.483 44.616 45.100 -0.001 0.000 1.011 68 G HN 0.493 nan 8.290 nan 0.000 0.497 69 V N -1.245 118.619 119.914 -0.084 0.000 2.743 69 V HA 0.919 5.039 4.120 0.000 0.000 0.301 69 V C 0.417 176.405 176.094 -0.176 0.000 1.057 69 V CA -0.377 61.803 62.300 -0.201 0.000 1.006 69 V CB 1.501 33.160 31.823 -0.273 0.000 1.024 69 V HN 1.626 nan 8.190 nan 0.000 0.473 70 I N 1.491 121.908 120.570 -0.253 0.000 2.787 70 I HA 0.493 4.663 4.170 0.000 0.000 0.294 70 I C -0.750 175.260 176.117 -0.178 0.000 1.365 70 I CA -0.389 60.818 61.300 -0.155 0.000 1.029 70 I CB 2.294 40.245 38.000 -0.082 0.000 1.313 70 I HN 0.858 nan 8.210 nan 0.000 0.431 71 E N 4.226 124.376 120.200 -0.084 0.000 2.204 71 E HA 0.428 4.778 4.350 0.000 0.000 0.276 71 E C -0.886 175.709 176.600 -0.009 0.000 0.974 71 E CA -0.631 55.752 56.400 -0.027 0.000 0.815 71 E CB 1.983 31.708 29.700 0.041 0.000 1.119 71 E HN 0.565 nan 8.360 nan 0.000 0.393 72 S N 2.277 117.979 115.700 0.003 0.000 2.565 72 S HA 0.444 4.914 4.470 0.000 0.000 0.290 72 S C -0.115 174.493 174.600 0.013 0.000 1.150 72 S CA -0.839 57.363 58.200 0.003 0.000 1.058 72 S CB 2.011 65.210 63.200 -0.000 0.000 1.032 72 S HN 0.429 nan 8.310 nan 0.000 0.510 73 E N 0.000 120.204 120.200 0.007 0.000 2.725 73 E HA 0.000 4.350 4.350 0.000 0.000 0.291 73 E CA 0.000 56.404 56.400 0.008 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