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 1n9s_1_M DATA FIRST_RESID 17 DATA SEQUENCE PFLKGLVNHR VGVKLKFNST EYRGTLVSTD NYFNLQLNEA EEFVAGVSHG DATA SEQUENCE TLGEIFIRSN NVLYIRELPN 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 17 P HA 0.000 nan 4.420 nan 0.000 0.000 17 P C 0.000 177.225 177.300 -0.126 0.000 0.000 17 P CA 0.000 63.078 63.100 -0.037 0.000 0.000 17 P CB 0.000 31.719 31.700 0.031 0.000 0.000 18 F N -0.924 119.004 119.950 -0.037 0.000 2.394 18 F HA 0.261 4.789 4.527 0.001 0.000 0.269 18 F C 2.012 177.762 175.800 -0.083 0.000 1.012 18 F CA 0.170 58.140 58.000 -0.051 0.000 1.138 18 F CB -0.276 38.683 39.000 -0.069 0.000 1.140 18 F HN -0.020 nan 8.300 nan 0.000 0.623 19 L N 0.318 121.624 121.223 0.138 0.000 2.395 19 L HA -0.075 4.265 4.340 0.001 0.000 0.218 19 L C 2.119 178.979 176.870 -0.018 0.000 1.130 19 L CA 0.640 55.467 54.840 -0.022 0.000 0.826 19 L CB -0.532 41.416 42.059 -0.185 0.000 0.941 19 L HN 0.156 nan 8.230 nan 0.000 0.451 20 K N 1.048 121.451 120.400 0.005 0.000 2.144 20 K HA -0.235 4.086 4.320 0.001 0.000 0.209 20 K C 2.076 178.682 176.600 0.011 0.000 1.047 20 K CA 1.605 57.896 56.287 0.008 0.000 0.927 20 K CB -0.396 32.109 32.500 0.010 0.000 0.716 20 K HN 0.385 nan 8.250 nan 0.000 0.454 21 G N 1.009 109.807 108.800 -0.004 0.000 2.503 21 G HA2 -0.254 3.706 3.960 0.001 0.000 0.221 21 G HA3 -0.254 3.706 3.960 0.001 0.000 0.221 21 G C 1.301 176.148 174.900 -0.089 0.000 1.131 21 G CA 1.088 46.170 45.100 -0.030 0.000 0.756 21 G HN 0.319 nan 8.290 nan 0.000 0.572 22 L N 0.739 121.903 121.223 -0.099 0.000 2.592 22 L HA 0.216 4.557 4.340 0.001 0.000 0.227 22 L C 0.656 177.627 176.870 0.168 0.000 1.127 22 L CA -0.603 54.134 54.840 -0.171 0.000 0.884 22 L CB 0.389 42.371 42.059 -0.130 0.000 1.065 22 L HN -0.071 nan 8.230 nan 0.000 0.457 23 V N 1.582 121.581 119.914 0.142 0.000 2.788 23 V HA -0.079 4.041 4.120 0.001 0.000 0.307 23 V C 1.046 177.252 176.094 0.188 0.000 1.069 23 V CA 0.431 62.807 62.300 0.127 0.000 1.173 23 V CB 0.506 32.367 31.823 0.063 0.000 0.925 23 V HN 0.630 nan 8.190 nan 0.000 0.492 24 N N 1.184 119.927 118.700 0.070 0.000 2.878 24 N HA -0.168 4.573 4.740 0.001 0.000 0.247 24 N C -0.136 175.281 175.510 -0.156 0.000 1.021 24 N CA 1.007 54.032 53.050 -0.041 0.000 0.873 24 N CB -1.045 37.387 38.487 -0.092 0.000 1.128 24 N HN 0.913 nan 8.380 nan 0.000 0.571 25 H N 0.054 119.116 119.070 -0.014 0.000 2.567 25 H HA 0.418 4.974 4.556 0.001 0.000 0.345 25 H C 0.593 175.916 175.328 -0.010 0.000 1.169 25 H CA -0.582 55.460 56.048 -0.010 0.000 1.227 25 H CB 1.082 30.839 29.762 -0.008 0.000 1.607 25 H HN 0.019 nan 8.280 nan 0.000 0.534 26 R N 1.835 122.398 120.500 0.105 0.000 2.401 26 R HA 0.336 4.676 4.340 0.001 0.000 0.299 26 R C -0.843 175.498 176.300 0.068 0.000 1.064 26 R CA -0.233 55.904 56.100 0.060 0.000 1.000 26 R CB -0.110 30.211 30.300 0.035 0.000 0.973 26 R HN 0.490 nan 8.270 nan 0.000 0.438 27 V N 0.762 120.704 119.914 0.047 0.000 3.102 27 V HA 0.875 4.996 4.120 0.001 0.000 0.312 27 V C -0.215 175.893 176.094 0.025 0.000 1.135 27 V CA -0.839 61.483 62.300 0.038 0.000 1.022 27 V CB 2.028 33.875 31.823 0.040 0.000 1.056 27 V HN 0.786 nan 8.190 nan 0.000 0.436 28 G N 0.340 109.157 108.800 0.027 0.000 2.544 28 G HA2 0.624 4.584 3.960 0.001 0.000 0.313 28 G HA3 0.624 4.584 3.960 0.001 0.000 0.313 28 G C -1.316 173.603 174.900 0.032 0.000 1.316 28 G CA -0.675 44.431 45.100 0.009 0.000 0.944 28 G HN 0.999 nan 8.290 nan 0.000 0.489 29 V N 2.316 122.236 119.914 0.010 0.000 2.350 29 V HA 0.404 4.524 4.120 0.001 0.000 0.285 29 V C 0.058 176.061 176.094 -0.153 0.000 1.014 29 V CA -0.882 61.411 62.300 -0.012 0.000 0.831 29 V CB 1.281 33.155 31.823 0.085 0.000 1.000 29 V HN 0.770 nan 8.190 nan 0.000 0.433 30 K N 5.228 125.418 120.400 -0.350 0.000 2.185 30 K HA 0.673 4.994 4.320 0.001 0.000 0.269 30 K C -0.904 175.409 176.600 -0.478 0.000 0.987 30 K CA -0.360 55.611 56.287 -0.528 0.000 0.865 30 K CB 1.113 33.028 32.500 -0.975 0.000 1.090 30 K HN 0.601 nan 8.250 nan 0.000 0.450 31 L N 4.766 125.709 121.223 -0.467 0.000 2.399 31 L HA 0.317 4.657 4.340 0.001 0.000 0.265 31 L C 1.167 177.724 176.870 -0.523 0.000 1.089 31 L CA -0.631 53.894 54.840 -0.525 0.000 0.802 31 L CB 1.279 42.892 42.059 -0.743 0.000 1.180 31 L HN 0.769 nan 8.230 nan 0.000 0.454 32 K N 1.793 121.902 120.400 -0.485 0.000 2.001 32 K HA -0.121 4.199 4.320 0.001 0.000 0.214 32 K C 0.259 176.733 176.600 -0.210 0.000 1.050 32 K CA 1.490 57.618 56.287 -0.264 0.000 0.934 32 K CB -0.350 32.105 32.500 -0.074 0.000 0.718 32 K HN 0.399 nan 8.250 nan 0.000 0.443 33 F N 0.770 120.684 119.950 -0.060 0.000 2.403 33 F HA 0.406 4.934 4.527 0.001 0.000 0.326 33 F C 0.539 176.301 175.800 -0.063 0.000 1.081 33 F CA -1.604 56.367 58.000 -0.049 0.000 1.041 33 F CB 0.277 39.258 39.000 -0.032 0.000 1.234 33 F HN 0.036 nan 8.300 nan 0.000 0.503 34 N N -0.188 118.626 118.700 0.190 0.000 1.387 34 N HA -0.242 4.498 4.740 0.001 0.000 0.119 34 N C -0.213 175.269 175.510 -0.046 0.000 0.852 34 N CA 1.393 54.489 53.050 0.077 0.000 0.874 34 N CB -1.426 37.137 38.487 0.128 0.000 0.970 34 N HN 1.090 nan 8.380 nan 0.000 0.642 35 S N -1.955 113.692 115.700 -0.088 0.000 2.701 35 S HA 0.392 4.863 4.470 0.001 0.000 0.228 35 S C -0.727 173.770 174.600 -0.172 0.000 0.948 35 S CA -0.531 57.596 58.200 -0.123 0.000 1.129 35 S CB 0.378 63.535 63.200 -0.073 0.000 1.352 35 S HN 0.507 nan 8.310 nan 0.000 0.446 36 T N 2.493 116.894 114.554 -0.254 0.000 2.837 36 T HA 0.578 4.928 4.350 0.001 0.000 0.285 36 T C -0.634 173.804 174.700 -0.437 0.000 0.984 36 T CA -0.391 61.501 62.100 -0.347 0.000 1.049 36 T CB 1.482 70.106 68.868 -0.408 0.000 0.947 36 T HN 0.640 nan 8.240 nan 0.000 0.472 37 E N 2.419 122.381 120.200 -0.397 0.000 2.275 37 E HA 0.300 4.651 4.350 0.001 0.000 0.270 37 E C -1.634 174.798 176.600 -0.279 0.000 0.882 37 E CA -0.736 55.453 56.400 -0.352 0.000 0.758 37 E CB 1.330 30.907 29.700 -0.206 0.000 1.195 37 E HN 0.644 nan 8.360 nan 0.000 0.419 38 Y N 2.854 123.161 120.300 0.012 0.000 2.335 38 Y HA 0.431 4.981 4.550 0.001 0.000 0.339 38 Y C 0.345 176.271 175.900 0.043 0.000 0.987 38 Y CA -0.867 57.273 58.100 0.066 0.000 1.140 38 Y CB 1.379 39.857 38.460 0.030 0.000 1.173 38 Y HN 0.251 nan 8.280 nan 0.000 0.486 39 R N 2.097 122.744 120.500 0.245 0.000 2.589 39 R HA 0.832 5.172 4.340 0.001 0.000 0.293 39 R C -0.122 176.256 176.300 0.130 0.000 0.963 39 R CA -0.782 55.383 56.100 0.109 0.000 0.905 39 R CB 1.975 32.251 30.300 -0.041 0.000 1.144 39 R HN 0.897 nan 8.270 nan 0.000 0.459 40 G N 0.184 109.027 108.800 0.071 0.000 2.333 40 G HA2 0.042 4.003 3.960 0.001 0.000 0.288 40 G HA3 0.042 4.003 3.960 0.001 0.000 0.288 40 G C -1.340 173.578 174.900 0.030 0.000 1.286 40 G CA -0.886 44.246 45.100 0.054 0.000 0.865 40 G HN 0.395 nan 8.290 nan 0.000 0.506 41 T N 0.976 115.538 114.554 0.012 0.000 2.817 41 T HA 0.458 4.809 4.350 0.001 0.000 0.293 41 T C -0.060 174.634 174.700 -0.011 0.000 0.964 41 T CA -0.147 61.955 62.100 0.003 0.000 1.085 41 T CB 1.505 70.366 68.868 -0.011 0.000 0.921 41 T HN 0.729 nan 8.240 nan 0.000 0.502 42 L N 5.751 126.979 121.223 0.007 0.000 2.295 42 L HA 0.304 4.644 4.340 0.001 0.000 0.288 42 L C 0.863 177.721 176.870 -0.020 0.000 1.079 42 L CA 0.254 55.088 54.840 -0.009 0.000 0.830 42 L CB 0.071 42.138 42.059 0.013 0.000 1.200 42 L HN 0.550 nan 8.230 nan 0.000 0.438 43 V N 3.112 122.990 119.914 -0.060 0.000 2.379 43 V HA 0.098 4.219 4.120 0.001 0.000 0.243 43 V C 0.979 177.043 176.094 -0.051 0.000 1.035 43 V CA 1.444 63.705 62.300 -0.064 0.000 1.035 43 V CB -0.086 31.672 31.823 -0.108 0.000 0.673 43 V HN 0.951 nan 8.190 nan 0.000 0.457 44 S N -2.204 113.454 115.700 -0.070 0.000 2.596 44 S HA 0.751 5.221 4.470 0.001 0.000 0.270 44 S C -0.771 173.808 174.600 -0.035 0.000 1.155 44 S CA -0.441 57.737 58.200 -0.038 0.000 0.827 44 S CB 2.713 65.902 63.200 -0.019 0.000 1.130 44 S HN 0.219 nan 8.310 nan 0.000 0.467 45 T N 0.450 114.996 114.554 -0.013 0.000 2.653 45 T HA 0.783 5.134 4.350 0.001 0.000 0.306 45 T C -2.347 172.361 174.700 0.012 0.000 1.426 45 T CA -0.536 61.554 62.100 -0.016 0.000 1.008 45 T CB 1.345 70.176 68.868 -0.062 0.000 1.692 45 T HN 1.176 nan 8.240 nan 0.000 0.483 46 D N -1.287 119.125 120.400 0.021 0.000 2.722 46 D HA 0.282 4.922 4.640 0.001 0.000 0.231 46 D C 0.421 176.799 176.300 0.131 0.000 1.218 46 D CA -0.698 53.347 54.000 0.075 0.000 0.753 46 D CB 0.165 41.018 40.800 0.089 0.000 1.471 46 D HN 0.278 nan 8.370 nan 0.000 0.455 47 N N 0.411 119.214 118.700 0.172 0.000 2.231 47 N HA -0.316 4.424 4.740 0.001 0.000 0.199 47 N C 1.137 176.822 175.510 0.292 0.000 0.965 47 N CA 1.898 55.092 53.050 0.241 0.000 0.919 47 N CB -0.640 37.996 38.487 0.249 0.000 1.067 47 N HN 0.533 nan 8.380 nan 0.000 0.583 48 Y N -0.674 119.712 120.300 0.143 0.000 2.556 48 Y HA -0.155 4.395 4.550 0.001 0.000 0.290 48 Y C 0.778 176.847 175.900 0.282 0.000 1.149 48 Y CA 0.812 59.015 58.100 0.171 0.000 1.329 48 Y CB -0.297 38.233 38.460 0.116 0.000 0.975 48 Y HN 0.045 nan 8.280 nan 0.000 0.561 49 F N -1.487 118.545 119.950 0.136 0.000 2.699 49 F HA -0.313 4.215 4.527 0.001 0.000 0.343 49 F C 0.168 176.017 175.800 0.082 0.000 0.633 49 F CA 0.143 58.181 58.000 0.063 0.000 1.365 49 F CB -1.417 37.582 39.000 -0.001 0.000 1.795 49 F HN -0.016 nan 8.300 nan 0.000 0.304 50 N N 2.114 120.962 118.700 0.246 0.000 2.497 50 N HA 0.591 5.331 4.740 0.001 0.000 0.271 50 N C -0.459 175.117 175.510 0.110 0.000 1.142 50 N CA 0.300 53.464 53.050 0.190 0.000 0.965 50 N CB 1.318 39.915 38.487 0.184 0.000 1.077 50 N HN 0.248 nan 8.380 nan 0.000 0.462 51 L N -0.624 120.647 121.223 0.081 0.000 2.424 51 L HA 0.524 4.865 4.340 0.001 0.000 0.258 51 L C -0.279 176.548 176.870 -0.072 0.000 0.995 51 L CA -0.912 53.929 54.840 0.003 0.000 0.821 51 L CB 1.469 43.515 42.059 -0.022 0.000 1.383 51 L HN 0.347 nan 8.230 nan 0.000 0.410 52 Q N 1.295 120.990 119.800 -0.175 0.000 2.271 52 Q HA 0.707 5.048 4.340 0.001 0.000 0.258 52 Q C -1.775 174.051 176.000 -0.289 0.000 0.936 52 Q CA -0.732 54.807 55.803 -0.440 0.000 0.909 52 Q CB 1.966 30.349 28.738 -0.593 0.000 1.253 52 Q HN 0.758 nan 8.270 nan 0.000 0.440 53 L N 4.022 125.061 121.223 -0.307 0.000 2.362 53 L HA 0.497 4.837 4.340 0.001 0.000 0.275 53 L C -1.091 175.685 176.870 -0.156 0.000 0.998 53 L CA -0.400 54.340 54.840 -0.167 0.000 0.820 53 L CB 1.886 43.883 42.059 -0.103 0.000 1.270 53 L HN 0.588 nan 8.230 nan 0.000 0.415 54 N N 2.978 121.623 118.700 -0.092 0.000 2.362 54 N HA 0.328 5.069 4.740 0.001 0.000 0.298 54 N C -0.642 174.856 175.510 -0.020 0.000 1.048 54 N CA -0.096 52.917 53.050 -0.062 0.000 0.858 54 N CB 1.347 39.803 38.487 -0.052 0.000 1.218 54 N HN 0.648 nan 8.380 nan 0.000 0.488 55 E N -0.287 119.909 120.200 -0.007 0.000 2.553 55 E HA -0.193 4.157 4.350 0.001 0.000 0.264 55 E C -0.840 175.788 176.600 0.047 0.000 1.068 55 E CA 0.373 56.785 56.400 0.020 0.000 0.774 55 E CB -1.145 28.567 29.700 0.021 0.000 1.349 55 E HN 0.652 nan 8.360 nan 0.000 0.404 56 A N 1.382 124.224 122.820 0.037 0.000 2.488 56 A HA 0.248 4.569 4.320 0.001 0.000 0.249 56 A C 0.219 177.877 177.584 0.123 0.000 1.083 56 A CA 0.389 52.473 52.037 0.079 0.000 0.768 56 A CB 0.485 19.496 19.000 0.019 0.000 1.017 56 A HN 0.310 nan 8.150 nan 0.000 0.496 57 E N 1.520 121.854 120.200 0.224 0.000 2.187 57 E HA 0.305 4.655 4.350 0.001 0.000 0.268 57 E C -0.667 176.127 176.600 0.324 0.000 0.896 57 E CA -0.442 56.093 56.400 0.224 0.000 0.766 57 E CB 1.039 30.918 29.700 0.299 0.000 1.142 57 E HN 0.748 nan 8.360 nan 0.000 0.408 58 E N 4.052 124.359 120.200 0.178 0.000 2.229 58 E HA 0.204 4.555 4.350 0.001 0.000 0.283 58 E C -1.408 175.152 176.600 -0.066 0.000 1.030 58 E CA -0.310 56.228 56.400 0.230 0.000 0.836 58 E CB 0.512 30.367 29.700 0.259 0.000 1.068 58 E HN 0.278 nan 8.360 nan 0.000 0.401 59 F N 3.361 123.276 119.950 -0.059 0.000 2.482 59 F HA 0.404 4.932 4.527 0.001 0.000 0.331 59 F C -0.495 175.176 175.800 -0.214 0.000 1.115 59 F CA -0.768 57.178 58.000 -0.090 0.000 0.955 59 F CB 1.942 40.904 39.000 -0.064 0.000 1.136 59 F HN 0.162 nan 8.300 nan 0.000 0.452 60 V N 3.278 123.122 119.914 -0.116 0.000 2.447 60 V HA 0.583 4.703 4.120 0.001 0.000 0.292 60 V C 0.132 176.175 176.094 -0.085 0.000 1.021 60 V CA -0.648 61.514 62.300 -0.230 0.000 0.850 60 V CB 1.229 32.699 31.823 -0.588 0.000 1.005 60 V HN 0.999 nan 8.190 nan 0.000 0.426 61 A N 4.099 126.891 122.820 -0.046 0.000 2.860 61 A HA 0.007 4.327 4.320 0.001 0.000 0.267 61 A C 1.768 179.379 177.584 0.044 0.000 1.421 61 A CA 1.447 53.482 52.037 -0.002 0.000 0.831 61 A CB -1.601 17.402 19.000 0.004 0.000 1.041 61 A HN 2.606 nan 8.150 nan 0.000 0.623 62 G N -3.892 104.958 108.800 0.084 0.000 2.176 62 G HA2 0.004 3.964 3.960 0.001 0.000 0.253 62 G HA3 0.004 3.964 3.960 0.001 0.000 0.253 62 G C 0.359 175.425 174.900 0.276 0.000 0.979 62 G CA 0.549 45.746 45.100 0.162 0.000 0.641 62 G HN 1.835 nan 8.290 nan 0.000 0.530 63 V N 1.360 121.387 119.914 0.187 0.000 2.427 63 V HA 0.681 4.801 4.120 0.001 0.000 0.286 63 V C 1.035 177.157 176.094 0.046 0.000 1.034 63 V CA 0.055 62.445 62.300 0.149 0.000 0.893 63 V CB 1.641 33.553 31.823 0.148 0.000 0.982 63 V HN 0.620 nan 8.190 nan 0.000 0.452 64 S N 3.494 119.090 115.700 -0.172 0.000 2.549 64 S HA 0.103 4.574 4.470 0.001 0.000 0.286 64 S C 0.483 175.028 174.600 -0.092 0.000 1.314 64 S CA 0.035 57.910 58.200 -0.541 0.000 1.062 64 S CB -0.054 62.848 63.200 -0.498 0.000 0.865 64 S HN 0.838 nan 8.310 nan 0.000 0.498 65 H N 2.991 121.879 119.070 -0.304 0.000 2.492 65 H HA 0.353 4.909 4.556 0.001 0.000 0.264 65 H C 0.975 176.237 175.328 -0.109 0.000 1.150 65 H CA -0.004 55.960 56.048 -0.141 0.000 0.962 65 H CB 0.137 29.853 29.762 -0.076 0.000 1.766 65 H HN 1.038 nan 8.280 nan 0.000 0.589 66 G N 0.627 109.385 108.800 -0.071 0.000 2.631 66 G HA2 -0.212 3.748 3.960 0.001 0.000 0.504 66 G HA3 -0.212 3.748 3.960 0.001 0.000 0.504 66 G C -0.637 174.249 174.900 -0.024 0.000 1.306 66 G CA -0.725 44.347 45.100 -0.046 0.000 0.897 66 G HN 0.158 nan 8.290 nan 0.000 0.520 67 T N 0.890 115.444 114.554 0.001 0.000 2.792 67 T HA 0.657 5.007 4.350 0.001 0.000 0.280 67 T C 0.332 175.047 174.700 0.026 0.000 0.990 67 T CA -0.434 61.678 62.100 0.021 0.000 0.960 67 T CB 1.336 70.215 68.868 0.018 0.000 0.939 67 T HN 0.617 nan 8.240 nan 0.000 0.439 68 L N 2.104 123.346 121.223 0.032 0.000 2.334 68 L HA 0.609 4.950 4.340 0.001 0.000 0.275 68 L C 1.528 178.403 176.870 0.008 0.000 1.036 68 L CA -0.915 53.933 54.840 0.014 0.000 0.807 68 L CB 1.188 43.240 42.059 -0.012 0.000 1.231 68 L HN 0.825 nan 8.230 nan 0.000 0.438 69 G N 1.294 110.099 108.800 0.009 0.000 2.393 69 G HA2 -0.033 3.928 3.960 0.001 0.000 0.151 69 G HA3 -0.033 3.928 3.960 0.001 0.000 0.151 69 G C 0.083 174.982 174.900 -0.003 0.000 1.696 69 G CA -0.245 44.862 45.100 0.012 0.000 1.004 69 G HN 0.580 nan 8.290 nan 0.000 0.430 70 E N 0.624 120.829 120.200 0.007 0.000 2.259 70 E HA 0.348 4.699 4.350 0.001 0.000 0.281 70 E C 0.088 176.678 176.600 -0.016 0.000 1.027 70 E CA -0.074 56.308 56.400 -0.031 0.000 0.838 70 E CB 1.491 31.202 29.700 0.018 0.000 1.066 70 E HN 0.452 nan 8.360 nan 0.000 0.401 71 I N -1.003 119.498 120.570 -0.116 0.000 2.846 71 I HA 0.559 4.729 4.170 0.001 0.000 0.307 71 I C -0.959 175.074 176.117 -0.140 0.000 1.053 71 I CA -1.038 60.233 61.300 -0.048 0.000 1.050 71 I CB 1.473 39.390 38.000 -0.138 0.000 1.239 71 I HN 0.103 nan 8.210 nan 0.000 0.439 72 F N 4.507 124.427 119.950 -0.051 0.000 2.449 72 F HA 0.620 5.147 4.527 0.001 0.000 0.342 72 F C -0.048 175.740 175.800 -0.020 0.000 1.127 72 F CA -0.577 57.408 58.000 -0.024 0.000 0.975 72 F CB 1.621 40.614 39.000 -0.012 0.000 1.146 72 F HN 0.253 nan 8.300 nan 0.000 0.444 73 I N 3.733 124.368 120.570 0.109 0.000 2.525 73 I HA 0.445 4.616 4.170 0.001 0.000 0.301 73 I C 0.057 176.253 176.117 0.132 0.000 0.992 73 I CA -1.080 60.277 61.300 0.095 0.000 1.162 73 I CB 1.404 39.445 38.000 0.069 0.000 1.332 73 I HN 0.368 nan 8.210 nan 0.000 0.458 74 R N 3.159 123.737 120.500 0.131 0.000 2.297 74 R HA 0.399 4.740 4.340 0.001 0.000 0.308 74 R C 0.967 177.354 176.300 0.145 0.000 1.029 74 R CA 0.195 56.380 56.100 0.143 0.000 0.929 74 R CB 1.548 31.925 30.300 0.128 0.000 1.046 74 R HN 0.955 nan 8.270 nan 0.000 0.461 75 S N 3.120 118.926 115.700 0.176 0.000 2.369 75 S HA -0.338 4.132 4.470 0.001 0.000 0.225 75 S C 1.700 176.341 174.600 0.068 0.000 1.043 75 S CA 2.226 60.527 58.200 0.169 0.000 1.074 75 S CB -0.421 62.906 63.200 0.211 0.000 0.962 75 S HN 0.713 nan 8.310 nan 0.000 0.433 76 N N 2.428 121.169 118.700 0.069 0.000 2.171 76 N HA -0.214 4.526 4.740 0.001 0.000 0.200 76 N C 1.014 176.547 175.510 0.038 0.000 0.991 76 N CA 2.217 55.291 53.050 0.041 0.000 0.906 76 N CB -0.716 37.814 38.487 0.071 0.000 1.060 76 N HN 0.671 nan 8.380 nan 0.000 0.510 77 N N -0.379 118.367 118.700 0.075 0.000 2.521 77 N HA -0.010 4.730 4.740 0.001 0.000 0.188 77 N C -0.367 175.090 175.510 -0.088 0.000 1.146 77 N CA 0.111 53.195 53.050 0.056 0.000 0.893 77 N CB 0.539 39.106 38.487 0.134 0.000 0.975 77 N HN 0.088 nan 8.380 nan 0.000 0.451 78 V N 2.077 121.954 119.914 -0.062 0.000 2.407 78 V HA 0.093 4.213 4.120 0.001 0.000 0.278 78 V C 1.236 177.229 176.094 -0.168 0.000 1.037 78 V CA -0.479 61.761 62.300 -0.099 0.000 0.900 78 V CB 1.792 33.618 31.823 0.005 0.000 0.983 78 V HN 0.006 nan 8.190 nan 0.000 0.459 79 L N 6.076 127.161 121.223 -0.230 0.000 2.056 79 L HA 0.264 4.604 4.340 0.001 0.000 0.202 79 L C 0.309 177.112 176.870 -0.112 0.000 1.086 79 L CA 1.569 56.280 54.840 -0.216 0.000 0.758 79 L CB -0.115 41.756 42.059 -0.312 0.000 0.912 79 L HN 0.763 nan 8.230 nan 0.000 0.446 80 Y N -2.491 117.771 120.300 -0.063 0.000 2.744 80 Y HA 0.708 5.258 4.550 0.001 0.000 0.330 80 Y C -1.260 174.664 175.900 0.040 0.000 1.263 80 Y CA -2.479 55.614 58.100 -0.011 0.000 1.065 80 Y CB 0.489 38.930 38.460 -0.032 0.000 1.306 80 Y HN -0.079 nan 8.280 nan 0.000 0.459 81 I N 2.110 122.972 120.570 0.487 0.000 2.534 81 I HA 0.631 4.801 4.170 0.001 0.000 0.288 81 I C -1.012 175.251 176.117 0.243 0.000 1.077 81 I CA -1.006 60.480 61.300 0.309 0.000 1.051 81 I CB 2.417 40.525 38.000 0.181 0.000 1.234 81 I HN 0.804 nan 8.210 nan 0.000 0.425 82 R N 3.078 123.695 120.500 0.196 0.000 2.888 82 R HA 0.631 4.971 4.340 0.001 0.000 0.266 82 R C -0.945 175.378 176.300 0.039 0.000 1.020 82 R CA -0.954 55.192 56.100 0.077 0.000 0.963 82 R CB 1.988 32.325 30.300 0.062 0.000 1.197 82 R HN 0.552 nan 8.270 nan 0.000 0.481 83 E N 2.551 122.751 120.200 0.001 0.000 2.130 83 E HA 0.166 4.516 4.350 0.001 0.000 0.284 83 E C -0.712 175.890 176.600 0.003 0.000 1.018 83 E CA -0.598 55.801 56.400 -0.002 0.000 0.817 83 E CB 0.770 30.450 29.700 -0.033 0.000 1.078 83 E HN 0.457 nan 8.360 nan 0.000 0.396 84 L N 7.111 128.339 121.223 0.009 0.000 2.455 84 L HA 0.189 4.529 4.340 0.001 0.000 0.272 84 L C -1.670 175.201 176.870 0.001 0.000 1.174 84 L CA -1.771 53.064 54.840 -0.009 0.000 0.869 84 L CB 0.091 42.137 42.059 -0.021 0.000 1.130 84 L HN 0.509 nan 8.230 nan 0.000 0.474 85 P HA -0.029 nan 4.420 nan 0.000 0.261 85 P C -0.247 177.055 177.300 0.003 0.000 1.203 85 P CA -0.109 62.989 63.100 -0.003 0.000 0.767 85 P CB -0.018 31.675 31.700 -0.011 0.000 0.785 86 N N 0.000 118.708 118.700 0.013 0.000 1.763 86 N HA 0.000 4.740 4.740 0.001 0.000 0.220 86 N CA 0.000 53.059 53.050 0.015 0.000 0.885 86 N CB 0.000 38.496 38.487 0.016 0.000 1.341 86 N HN 0.000 nan 8.380 nan 0.000 0.667