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_N DATA FIRST_RESID 18 DATA SEQUENCE FLKGLVNHRV GVKLKFNSTE YRGTLVSTDN YFNLQLNEAE EFVAGVSHGT DATA SEQUENCE LGEIFIRSNN VLYIRELP 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 18 F HA 0.000 nan 4.527 nan 0.000 0.279 18 F C 0.000 175.713 175.800 -0.146 0.000 0.967 18 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 18 F CB 0.000 38.935 39.000 -0.109 0.000 1.145 19 L N 1.342 122.423 121.223 -0.237 0.000 4.914 19 L HA -0.364 3.977 4.340 0.001 0.000 0.443 19 L C 1.446 178.245 176.870 -0.118 0.000 1.095 19 L CA 1.359 56.110 54.840 -0.148 0.000 0.975 19 L CB -1.246 40.732 42.059 -0.134 0.000 1.914 19 L HN 0.624 nan 8.230 nan 0.000 0.837 20 K N 0.125 120.458 120.400 -0.112 0.000 2.281 20 K HA -0.077 4.243 4.320 0.001 0.000 0.203 20 K C 1.982 178.553 176.600 -0.050 0.000 1.046 20 K CA 1.361 57.611 56.287 -0.062 0.000 0.938 20 K CB -0.366 32.102 32.500 -0.054 0.000 0.737 20 K HN 0.638 nan 8.250 nan 0.000 0.458 21 G N 1.213 109.956 108.800 -0.095 0.000 2.509 21 G HA2 -0.130 3.830 3.960 0.001 0.000 0.218 21 G HA3 -0.130 3.830 3.960 0.001 0.000 0.218 21 G C 1.417 176.277 174.900 -0.067 0.000 1.124 21 G CA 0.106 45.158 45.100 -0.081 0.000 0.776 21 G HN 0.147 nan 8.290 nan 0.000 0.547 22 L N 0.457 121.652 121.223 -0.047 0.000 2.416 22 L HA 0.169 4.509 4.340 0.001 0.000 0.216 22 L C 1.033 178.046 176.870 0.239 0.000 1.098 22 L CA -0.362 54.480 54.840 0.004 0.000 0.840 22 L CB 0.073 42.112 42.059 -0.034 0.000 0.981 22 L HN -0.089 nan 8.230 nan 0.000 0.462 23 V N 1.833 121.821 119.914 0.123 0.000 2.992 23 V HA -0.217 3.903 4.120 0.001 0.000 0.294 23 V C 1.131 177.290 176.094 0.109 0.000 1.254 23 V CA 0.774 63.124 62.300 0.083 0.000 1.359 23 V CB -0.048 31.796 31.823 0.034 0.000 0.914 23 V HN 0.649 nan 8.190 nan 0.000 0.519 24 N N 1.257 119.960 118.700 0.006 0.000 2.681 24 N HA -0.193 4.548 4.740 0.001 0.000 0.250 24 N C -0.044 175.317 175.510 -0.248 0.000 1.133 24 N CA 1.253 54.241 53.050 -0.103 0.000 0.732 24 N CB -0.727 37.677 38.487 -0.138 0.000 1.107 24 N HN 0.909 nan 8.380 nan 0.000 0.559 25 H N -0.355 118.703 119.070 -0.019 0.000 2.676 25 H HA 0.467 5.023 4.556 0.001 0.000 0.352 25 H C 0.487 175.808 175.328 -0.010 0.000 1.193 25 H CA -0.598 55.441 56.048 -0.014 0.000 1.243 25 H CB 1.155 30.908 29.762 -0.015 0.000 1.751 25 H HN -0.020 nan 8.280 nan 0.000 0.567 26 R N 1.680 122.261 120.500 0.135 0.000 2.229 26 R HA 0.457 4.797 4.340 0.001 0.000 0.328 26 R C -1.115 175.228 176.300 0.072 0.000 1.009 26 R CA -0.531 55.611 56.100 0.070 0.000 0.864 26 R CB 0.127 30.453 30.300 0.043 0.000 1.085 26 R HN 0.490 nan 8.270 nan 0.000 0.453 27 V N 0.488 120.437 119.914 0.058 0.000 3.102 27 V HA 0.883 5.003 4.120 0.001 0.000 0.312 27 V C -0.233 175.890 176.094 0.049 0.000 1.135 27 V CA -0.929 61.404 62.300 0.055 0.000 1.022 27 V CB 2.030 33.890 31.823 0.062 0.000 1.056 27 V HN 0.759 nan 8.190 nan 0.000 0.436 28 G N 0.598 109.432 108.800 0.058 0.000 2.574 28 G HA2 0.598 4.558 3.960 0.001 0.000 0.306 28 G HA3 0.598 4.558 3.960 0.001 0.000 0.306 28 G C -1.115 173.823 174.900 0.064 0.000 1.334 28 G CA -0.586 44.541 45.100 0.046 0.000 0.954 28 G HN 0.967 nan 8.290 nan 0.000 0.500 29 V N 2.491 122.441 119.914 0.060 0.000 2.333 29 V HA 0.383 4.503 4.120 0.001 0.000 0.274 29 V C 0.260 176.303 176.094 -0.085 0.000 1.028 29 V CA -0.747 61.581 62.300 0.047 0.000 0.851 29 V CB 1.019 32.928 31.823 0.143 0.000 1.000 29 V HN 0.758 nan 8.190 nan 0.000 0.456 30 K N 5.566 125.793 120.400 -0.288 0.000 2.206 30 K HA 0.694 5.014 4.320 0.001 0.000 0.264 30 K C -0.796 175.542 176.600 -0.437 0.000 0.967 30 K CA -0.466 55.529 56.287 -0.486 0.000 0.844 30 K CB 1.140 33.040 32.500 -1.001 0.000 1.099 30 K HN 0.590 nan 8.250 nan 0.000 0.441 31 L N 3.965 124.927 121.223 -0.435 0.000 2.431 31 L HA 0.369 4.710 4.340 0.001 0.000 0.260 31 L C 1.026 177.582 176.870 -0.524 0.000 1.098 31 L CA -0.744 53.795 54.840 -0.501 0.000 0.800 31 L CB 0.950 42.584 42.059 -0.709 0.000 1.210 31 L HN 0.718 nan 8.230 nan 0.000 0.465 32 K N 0.680 120.764 120.400 -0.526 0.000 2.155 32 K HA 0.035 4.355 4.320 0.001 0.000 0.203 32 K C -0.098 176.396 176.600 -0.177 0.000 1.052 32 K CA 1.004 57.144 56.287 -0.245 0.000 0.948 32 K CB -0.170 32.313 32.500 -0.027 0.000 0.728 32 K HN 0.403 nan 8.250 nan 0.000 0.448 33 F N 0.657 120.579 119.950 -0.047 0.000 2.492 33 F HA 0.523 5.050 4.527 0.001 0.000 0.327 33 F C 0.028 175.797 175.800 -0.051 0.000 1.079 33 F CA -1.556 56.421 58.000 -0.038 0.000 0.967 33 F CB 0.739 39.725 39.000 -0.023 0.000 1.169 33 F HN -0.084 nan 8.300 nan 0.000 0.472 34 N N 0.120 118.903 118.700 0.138 0.000 1.755 34 N HA -0.191 4.550 4.740 0.001 0.000 0.158 34 N C -0.692 174.782 175.510 -0.059 0.000 0.881 34 N CA 0.859 53.935 53.050 0.043 0.000 0.957 34 N CB -1.450 37.064 38.487 0.045 0.000 1.145 34 N HN 1.160 nan 8.380 nan 0.000 0.582 35 S N -1.678 113.964 115.700 -0.097 0.000 2.605 35 S HA 0.531 5.001 4.470 0.001 0.000 0.142 35 S C -1.048 173.451 174.600 -0.168 0.000 1.452 35 S CA -0.511 57.615 58.200 -0.122 0.000 1.240 35 S CB 0.631 63.790 63.200 -0.070 0.000 1.538 35 S HN 0.567 nan 8.310 nan 0.000 0.394 36 T N 2.020 116.423 114.554 -0.252 0.000 2.829 36 T HA 0.648 4.998 4.350 0.001 0.000 0.280 36 T C -0.980 173.474 174.700 -0.411 0.000 0.999 36 T CA -0.510 61.389 62.100 -0.335 0.000 0.983 36 T CB 1.876 70.508 68.868 -0.392 0.000 0.968 36 T HN 0.659 nan 8.240 nan 0.000 0.446 37 E N 2.061 122.038 120.200 -0.372 0.000 2.290 37 E HA 0.346 4.696 4.350 0.001 0.000 0.274 37 E C -1.591 174.865 176.600 -0.240 0.000 0.889 37 E CA -0.709 55.506 56.400 -0.308 0.000 0.760 37 E CB 1.469 31.069 29.700 -0.167 0.000 1.206 37 E HN 0.642 nan 8.360 nan 0.000 0.419 38 Y N 2.781 123.098 120.300 0.028 0.000 2.335 38 Y HA 0.416 4.967 4.550 0.001 0.000 0.339 38 Y C 0.308 176.251 175.900 0.072 0.000 0.987 38 Y CA -0.838 57.309 58.100 0.078 0.000 1.140 38 Y CB 1.234 39.714 38.460 0.033 0.000 1.173 38 Y HN 0.193 nan 8.280 nan 0.000 0.486 39 R N 2.508 123.176 120.500 0.280 0.000 2.445 39 R HA 0.791 5.131 4.340 0.001 0.000 0.308 39 R C -0.093 176.295 176.300 0.146 0.000 0.961 39 R CA -0.754 55.435 56.100 0.149 0.000 0.862 39 R CB 1.806 32.147 30.300 0.069 0.000 1.144 39 R HN 0.901 nan 8.270 nan 0.000 0.447 40 G N 0.454 109.305 108.800 0.085 0.000 2.427 40 G HA2 0.188 4.148 3.960 0.001 0.000 0.306 40 G HA3 0.188 4.148 3.960 0.001 0.000 0.306 40 G C -1.329 173.589 174.900 0.031 0.000 1.280 40 G CA -0.532 44.601 45.100 0.055 0.000 0.837 40 G HN 0.333 nan 8.290 nan 0.000 0.482 41 T N 0.978 115.537 114.554 0.009 0.000 2.799 41 T HA 0.439 4.790 4.350 0.001 0.000 0.286 41 T C -0.306 174.384 174.700 -0.017 0.000 0.973 41 T CA -0.208 61.892 62.100 -0.000 0.000 1.035 41 T CB 1.394 70.254 68.868 -0.014 0.000 0.932 41 T HN 0.570 nan 8.240 nan 0.000 0.469 42 L N 6.502 127.725 121.223 0.000 0.000 2.385 42 L HA 0.274 4.614 4.340 0.001 0.000 0.285 42 L C 1.056 177.909 176.870 -0.028 0.000 1.125 42 L CA 0.343 55.175 54.840 -0.014 0.000 0.890 42 L CB -0.388 41.680 42.059 0.015 0.000 1.251 42 L HN 0.546 nan 8.230 nan 0.000 0.445 43 V N 3.035 122.911 119.914 -0.063 0.000 2.237 43 V HA -0.059 4.061 4.120 0.001 0.000 0.245 43 V C 1.173 177.247 176.094 -0.034 0.000 1.046 43 V CA 1.677 63.942 62.300 -0.057 0.000 1.007 43 V CB -0.548 31.219 31.823 -0.093 0.000 0.638 43 V HN 0.965 nan 8.190 nan 0.000 0.445 44 S N -2.197 113.479 115.700 -0.040 0.000 2.596 44 S HA 0.687 5.157 4.470 0.001 0.000 0.270 44 S C -0.828 173.772 174.600 -0.000 0.000 1.155 44 S CA -0.492 57.705 58.200 -0.006 0.000 0.827 44 S CB 2.562 65.775 63.200 0.022 0.000 1.130 44 S HN 0.256 nan 8.310 nan 0.000 0.467 45 T N 0.842 115.404 114.554 0.014 0.000 2.816 45 T HA 0.781 5.132 4.350 0.001 0.000 0.299 45 T C -1.647 173.078 174.700 0.042 0.000 1.230 45 T CA -0.673 61.439 62.100 0.021 0.000 1.007 45 T CB 1.533 70.386 68.868 -0.025 0.000 1.289 45 T HN 0.978 nan 8.240 nan 0.000 0.508 46 D N -1.287 119.153 120.400 0.066 0.000 2.592 46 D HA 0.388 5.029 4.640 0.001 0.000 0.263 46 D C 0.620 177.001 176.300 0.136 0.000 1.132 46 D CA -0.775 53.277 54.000 0.087 0.000 0.996 46 D CB 0.615 41.462 40.800 0.079 0.000 1.442 46 D HN 0.199 nan 8.370 nan 0.000 0.486 47 N N -0.754 118.047 118.700 0.170 0.000 2.258 47 N HA -0.165 4.575 4.740 0.001 0.000 0.187 47 N C 0.433 176.158 175.510 0.358 0.000 1.012 47 N CA 1.064 54.256 53.050 0.238 0.000 0.870 47 N CB -0.218 38.403 38.487 0.224 0.000 0.977 47 N HN 0.445 nan 8.380 nan 0.000 0.434 48 Y N -1.203 119.173 120.300 0.126 0.000 2.466 48 Y HA 0.147 4.698 4.550 0.001 0.000 0.272 48 Y C 0.284 176.377 175.900 0.321 0.000 1.169 48 Y CA -0.514 57.692 58.100 0.178 0.000 1.285 48 Y CB -0.130 38.404 38.460 0.124 0.000 1.078 48 Y HN -0.124 nan 8.280 nan 0.000 0.523 49 F N -1.020 119.040 119.950 0.183 0.000 2.544 49 F HA -0.298 4.230 4.527 0.001 0.000 0.389 49 F C -0.036 175.839 175.800 0.126 0.000 0.588 49 F CA 0.225 58.298 58.000 0.123 0.000 1.461 49 F CB -1.301 37.738 39.000 0.066 0.000 1.995 49 F HN 0.087 nan 8.300 nan 0.000 0.282 50 N N 3.011 121.889 118.700 0.297 0.000 2.401 50 N HA 0.505 5.246 4.740 0.001 0.000 0.255 50 N C -0.577 175.033 175.510 0.167 0.000 1.110 50 N CA -0.077 53.110 53.050 0.228 0.000 0.949 50 N CB 1.324 39.934 38.487 0.206 0.000 1.110 50 N HN 0.198 nan 8.380 nan 0.000 0.490 51 L N -0.427 120.874 121.223 0.130 0.000 2.322 51 L HA 0.509 4.849 4.340 0.001 0.000 0.269 51 L C 0.142 176.980 176.870 -0.053 0.000 1.012 51 L CA -1.016 53.853 54.840 0.049 0.000 0.815 51 L CB 0.978 43.056 42.059 0.031 0.000 1.295 51 L HN 0.385 nan 8.230 nan 0.000 0.438 52 Q N 1.298 120.999 119.800 -0.165 0.000 2.340 52 Q HA 0.582 4.923 4.340 0.001 0.000 0.259 52 Q C -1.746 174.047 176.000 -0.345 0.000 0.964 52 Q CA -0.643 54.862 55.803 -0.496 0.000 0.900 52 Q CB 1.536 29.977 28.738 -0.495 0.000 1.228 52 Q HN 0.705 nan 8.270 nan 0.000 0.449 53 L N 4.895 125.896 121.223 -0.371 0.000 2.325 53 L HA 0.423 4.763 4.340 0.001 0.000 0.281 53 L C -0.660 176.094 176.870 -0.194 0.000 1.004 53 L CA -0.346 54.372 54.840 -0.203 0.000 0.823 53 L CB 1.521 43.496 42.059 -0.140 0.000 1.236 53 L HN 0.596 nan 8.230 nan 0.000 0.415 54 N N 3.260 121.885 118.700 -0.126 0.000 2.508 54 N HA 0.165 4.906 4.740 0.001 0.000 0.285 54 N C -0.350 175.139 175.510 -0.035 0.000 1.144 54 N CA 0.030 53.029 53.050 -0.084 0.000 0.978 54 N CB 1.009 39.457 38.487 -0.065 0.000 1.180 54 N HN 0.664 nan 8.380 nan 0.000 0.484 55 E N -0.719 119.471 120.200 -0.017 0.000 2.228 55 E HA -0.228 4.122 4.350 0.001 0.000 0.213 55 E C -0.821 175.800 176.600 0.036 0.000 1.282 55 E CA 0.291 56.698 56.400 0.012 0.000 0.707 55 E CB -1.112 28.598 29.700 0.016 0.000 1.150 55 E HN 0.607 nan 8.360 nan 0.000 0.362 56 A N 1.611 124.449 122.820 0.029 0.000 2.371 56 A HA 0.386 4.706 4.320 0.001 0.000 0.257 56 A C 0.203 177.857 177.584 0.117 0.000 1.089 56 A CA -0.002 52.076 52.037 0.070 0.000 0.794 56 A CB 0.797 19.806 19.000 0.014 0.000 1.029 56 A HN 0.319 nan 8.150 nan 0.000 0.488 57 E N 1.220 121.547 120.200 0.212 0.000 2.281 57 E HA 0.205 4.555 4.350 0.001 0.000 0.266 57 E C -1.105 175.643 176.600 0.247 0.000 0.893 57 E CA -0.318 56.194 56.400 0.187 0.000 0.798 57 E CB 1.196 31.023 29.700 0.212 0.000 1.245 57 E HN 0.784 nan 8.360 nan 0.000 0.410 58 E N 4.370 124.642 120.200 0.119 0.000 2.290 58 E HA 0.183 4.534 4.350 0.001 0.000 0.277 58 E C -1.260 175.231 176.600 -0.183 0.000 1.035 58 E CA -0.199 56.268 56.400 0.111 0.000 0.873 58 E CB 0.507 30.299 29.700 0.154 0.000 1.029 58 E HN 0.242 nan 8.360 nan 0.000 0.419 59 F N 3.180 123.056 119.950 -0.123 0.000 2.469 59 F HA 0.365 4.892 4.527 0.001 0.000 0.332 59 F C -0.269 175.372 175.800 -0.265 0.000 1.103 59 F CA -0.739 57.180 58.000 -0.136 0.000 0.979 59 F CB 1.843 40.791 39.000 -0.086 0.000 1.137 59 F HN 0.141 nan 8.300 nan 0.000 0.463 60 V N 2.982 122.777 119.914 -0.198 0.000 2.444 60 V HA 0.580 4.700 4.120 0.001 0.000 0.294 60 V C 0.133 176.165 176.094 -0.103 0.000 1.022 60 V CA -0.986 61.132 62.300 -0.304 0.000 0.850 60 V CB 1.173 32.533 31.823 -0.772 0.000 0.992 60 V HN 0.991 nan 8.190 nan 0.000 0.426 61 A N 4.070 126.854 122.820 -0.061 0.000 2.783 61 A HA -0.005 4.316 4.320 0.001 0.000 0.292 61 A C 1.687 179.295 177.584 0.040 0.000 1.495 61 A CA 1.415 53.447 52.037 -0.008 0.000 0.787 61 A CB -1.560 17.441 19.000 0.001 0.000 1.017 61 A HN 2.674 nan 8.150 nan 0.000 0.516 62 G N -3.609 105.234 108.800 0.071 0.000 2.168 62 G HA2 0.032 3.992 3.960 0.001 0.000 0.257 62 G HA3 0.032 3.992 3.960 0.001 0.000 0.257 62 G C 0.220 175.288 174.900 0.281 0.000 0.997 62 G CA 0.624 45.809 45.100 0.143 0.000 0.708 62 G HN 1.867 nan 8.290 nan 0.000 0.520 63 V N 0.452 120.513 119.914 0.245 0.000 2.487 63 V HA 0.685 4.805 4.120 0.001 0.000 0.298 63 V C 0.769 176.897 176.094 0.057 0.000 1.028 63 V CA -0.128 62.288 62.300 0.194 0.000 0.860 63 V CB 1.782 33.702 31.823 0.161 0.000 0.991 63 V HN 0.585 nan 8.190 nan 0.000 0.427 64 S N 3.324 118.931 115.700 -0.155 0.000 2.549 64 S HA 0.180 4.650 4.470 0.001 0.000 0.283 64 S C 0.522 175.084 174.600 -0.064 0.000 1.320 64 S CA 0.028 57.906 58.200 -0.537 0.000 1.058 64 S CB 0.018 62.899 63.200 -0.532 0.000 0.882 64 S HN 0.835 nan 8.310 nan 0.000 0.498 65 H N 2.939 121.811 119.070 -0.330 0.000 2.512 65 H HA 0.355 4.911 4.556 0.001 0.000 0.276 65 H C 0.944 176.199 175.328 -0.121 0.000 1.126 65 H CA -0.091 55.861 56.048 -0.160 0.000 1.060 65 H CB 0.308 30.010 29.762 -0.100 0.000 1.646 65 H HN 0.988 nan 8.280 nan 0.000 0.571 66 G N 0.719 109.478 108.800 -0.068 0.000 2.525 66 G HA2 -0.198 3.763 3.960 0.001 0.000 0.685 66 G HA3 -0.198 3.763 3.960 0.001 0.000 0.685 66 G C -0.657 174.230 174.900 -0.023 0.000 1.290 66 G CA -0.841 44.234 45.100 -0.043 0.000 0.915 66 G HN 0.113 nan 8.290 nan 0.000 0.548 67 T N 0.800 115.356 114.554 0.002 0.000 2.824 67 T HA 0.675 5.025 4.350 0.001 0.000 0.280 67 T C 0.393 175.111 174.700 0.030 0.000 0.995 67 T CA -0.362 61.752 62.100 0.024 0.000 1.009 67 T CB 1.294 70.173 68.868 0.019 0.000 0.955 67 T HN 0.642 nan 8.240 nan 0.000 0.452 68 L N 1.576 122.821 121.223 0.036 0.000 2.334 68 L HA 0.691 5.031 4.340 0.001 0.000 0.272 68 L C 1.421 178.296 176.870 0.010 0.000 1.020 68 L CA -1.021 53.831 54.840 0.020 0.000 0.812 68 L CB 1.113 43.173 42.059 0.001 0.000 1.264 68 L HN 0.796 nan 8.230 nan 0.000 0.439 69 G N 0.427 109.232 108.800 0.009 0.000 2.937 69 G HA2 0.054 4.014 3.960 0.001 0.000 0.160 69 G HA3 0.054 4.014 3.960 0.001 0.000 0.160 69 G C 0.042 174.935 174.900 -0.013 0.000 1.863 69 G CA -0.280 44.825 45.100 0.009 0.000 0.941 69 G HN 0.578 nan 8.290 nan 0.000 0.419 70 E N 0.788 120.985 120.200 -0.005 0.000 2.313 70 E HA 0.367 4.717 4.350 0.001 0.000 0.276 70 E C -0.106 176.465 176.600 -0.049 0.000 1.031 70 E CA 0.002 56.367 56.400 -0.059 0.000 0.857 70 E CB 1.642 31.345 29.700 0.006 0.000 1.040 70 E HN 0.455 nan 8.360 nan 0.000 0.408 71 I N -1.347 119.115 120.570 -0.180 0.000 2.785 71 I HA 0.544 4.714 4.170 0.001 0.000 0.302 71 I C -0.989 174.979 176.117 -0.249 0.000 1.069 71 I CA -1.122 60.120 61.300 -0.097 0.000 1.045 71 I CB 1.536 39.437 38.000 -0.165 0.000 1.236 71 I HN 0.132 nan 8.210 nan 0.000 0.429 72 F N 4.606 124.526 119.950 -0.050 0.000 2.427 72 F HA 0.604 5.131 4.527 0.001 0.000 0.348 72 F C -0.074 175.713 175.800 -0.022 0.000 1.125 72 F CA -0.560 57.426 58.000 -0.023 0.000 0.989 72 F CB 1.571 40.566 39.000 -0.008 0.000 1.165 72 F HN 0.239 nan 8.300 nan 0.000 0.442 73 I N 3.931 124.562 120.570 0.101 0.000 2.392 73 I HA 0.410 4.580 4.170 0.001 0.000 0.295 73 I C 0.227 176.420 176.117 0.127 0.000 0.985 73 I CA -1.005 60.340 61.300 0.075 0.000 1.221 73 I CB 1.163 39.184 38.000 0.034 0.000 1.366 73 I HN 0.381 nan 8.210 nan 0.000 0.467 74 R N 3.543 124.119 120.500 0.126 0.000 2.308 74 R HA 0.344 4.684 4.340 0.001 0.000 0.305 74 R C 1.042 177.427 176.300 0.142 0.000 1.053 74 R CA 0.253 56.437 56.100 0.140 0.000 0.957 74 R CB 1.422 31.797 30.300 0.125 0.000 1.022 74 R HN 0.953 nan 8.270 nan 0.000 0.461 75 S N 3.715 119.515 115.700 0.166 0.000 2.377 75 S HA -0.301 4.169 4.470 0.001 0.000 0.224 75 S C 1.430 176.060 174.600 0.050 0.000 1.042 75 S CA 2.309 60.595 58.200 0.143 0.000 1.086 75 S CB -0.627 62.676 63.200 0.171 0.000 0.995 75 S HN 0.791 nan 8.310 nan 0.000 0.428 76 N N 1.509 120.238 118.700 0.048 0.000 2.202 76 N HA -0.196 4.545 4.740 0.001 0.000 0.197 76 N C 1.055 176.594 175.510 0.049 0.000 0.995 76 N CA 1.433 54.499 53.050 0.027 0.000 0.894 76 N CB -0.319 38.203 38.487 0.059 0.000 1.010 76 N HN 0.535 nan 8.380 nan 0.000 0.453 77 N N 0.367 119.119 118.700 0.087 0.000 2.463 77 N HA 0.018 4.759 4.740 0.001 0.000 0.181 77 N C -0.272 175.212 175.510 -0.044 0.000 1.078 77 N CA 0.278 53.392 53.050 0.108 0.000 0.902 77 N CB 0.367 38.967 38.487 0.189 0.000 0.970 77 N HN 0.027 nan 8.380 nan 0.000 0.451 78 V N 2.175 122.067 119.914 -0.038 0.000 2.498 78 V HA 0.073 4.193 4.120 0.001 0.000 0.279 78 V C 1.339 177.356 176.094 -0.128 0.000 1.048 78 V CA -0.342 61.912 62.300 -0.076 0.000 0.967 78 V CB 1.770 33.598 31.823 0.009 0.000 0.988 78 V HN 0.006 nan 8.190 nan 0.000 0.473 79 L N 5.473 126.588 121.223 -0.180 0.000 2.185 79 L HA 0.337 4.677 4.340 0.001 0.000 0.198 79 L C 0.253 177.124 176.870 0.002 0.000 1.079 79 L CA 1.373 56.132 54.840 -0.134 0.000 0.780 79 L CB -0.023 41.912 42.059 -0.206 0.000 0.955 79 L HN 0.792 nan 8.230 nan 0.000 0.462 80 Y N -2.412 117.878 120.300 -0.018 0.000 2.725 80 Y HA 0.670 5.221 4.550 0.001 0.000 0.333 80 Y C -1.318 174.626 175.900 0.074 0.000 1.242 80 Y CA -2.441 55.681 58.100 0.038 0.000 1.059 80 Y CB 0.366 38.837 38.460 0.017 0.000 1.306 80 Y HN -0.126 nan 8.280 nan 0.000 0.454 81 I N 2.561 123.441 120.570 0.516 0.000 2.498 81 I HA 0.614 4.784 4.170 0.001 0.000 0.290 81 I C -1.014 175.278 176.117 0.292 0.000 1.032 81 I CA -1.143 60.365 61.300 0.348 0.000 1.073 81 I CB 2.315 40.461 38.000 0.244 0.000 1.251 81 I HN 0.768 nan 8.210 nan 0.000 0.426 82 R N 3.541 124.181 120.500 0.232 0.000 2.599 82 R HA 0.559 4.899 4.340 0.001 0.000 0.295 82 R C -0.762 175.576 176.300 0.063 0.000 0.963 82 R CA -0.838 55.333 56.100 0.117 0.000 0.883 82 R CB 2.188 32.559 30.300 0.119 0.000 1.171 82 R HN 0.574 nan 8.270 nan 0.000 0.450 83 E N 3.378 123.589 120.200 0.019 0.000 2.360 83 E HA 0.089 4.440 4.350 0.001 0.000 0.269 83 E C -0.770 175.834 176.600 0.007 0.000 1.022 83 E CA -0.478 55.925 56.400 0.005 0.000 0.887 83 E CB 0.769 30.448 29.700 -0.035 0.000 0.990 83 E HN 0.487 nan 8.360 nan 0.000 0.426 84 L N 6.943 128.175 121.223 0.015 0.000 2.265 84 L HA 0.339 4.679 4.340 0.001 0.000 0.288 84 L C -1.462 175.408 176.870 0.001 0.000 1.058 84 L CA -1.964 52.875 54.840 -0.003 0.000 0.809 84 L CB 0.660 42.713 42.059 -0.011 0.000 1.179 84 L HN 0.635 nan 8.230 nan 0.000 0.429 85 P HA 0.000 nan 4.420 nan 0.000 0.000 85 P CA 0.000 63.096 63.100 -0.006 0.000 0.000 85 P CB 0.000 31.691 31.700 -0.015 0.000 0.000