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 2i89_1_A DATA FIRST_RESID -3 DATA SEQUENCE QGSXDPAVTY YRLEEVAKHN TSESTWMVLH GRVYDLTRFL SEHPGGEEVL DATA SEQUENCE REQAGADATE SFEDVGHSPD AREMSKQYYI GDVHPNDLKP K 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 -3 Q HA 0.000 nan 4.340 nan 0.000 0.214 -3 Q C 0.000 175.959 176.000 -0.068 0.000 1.003 -3 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 -3 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 -2 G N -0.078 108.690 108.800 -0.052 0.000 2.175 -2 G HA2 -0.301 3.549 3.960 -0.183 0.000 0.244 -2 G HA3 -0.301 3.549 3.960 -0.183 0.000 0.244 -2 G C 0.246 175.108 174.900 -0.062 0.000 0.982 -2 G CA 0.362 45.424 45.100 -0.063 0.000 0.641 -2 G HN 0.650 nan 8.290 nan 0.000 0.527 2 P HA -0.037 nan 4.420 nan 0.000 0.219 2 P C 1.055 178.323 177.300 -0.053 0.000 1.146 2 P CA 1.147 64.244 63.100 -0.006 0.000 0.808 2 P CB 0.272 31.966 31.700 -0.009 0.000 0.779 3 A N -1.088 121.698 122.820 -0.057 0.000 2.172 3 A HA 0.026 4.237 4.320 -0.183 0.000 0.216 3 A C 0.855 178.346 177.584 -0.155 0.000 1.154 3 A CA 0.783 52.769 52.037 -0.085 0.000 0.701 3 A CB -0.634 18.332 19.000 -0.056 0.000 0.789 3 A HN 0.087 nan 8.150 nan 0.000 0.465 4 V N 1.091 120.876 119.914 -0.215 0.000 2.350 4 V HA 0.231 4.242 4.120 -0.183 0.000 0.285 4 V C 0.077 175.788 176.094 -0.639 0.000 1.014 4 V CA -0.582 61.451 62.300 -0.445 0.000 0.831 4 V CB 1.054 32.548 31.823 -0.549 0.000 1.000 4 V HN 0.235 nan 8.190 nan 0.000 0.433 5 T N 5.019 119.245 114.554 -0.546 0.000 2.930 5 T HA 0.380 4.620 4.350 -0.183 0.000 0.306 5 T C -0.648 173.601 174.700 -0.750 0.000 1.045 5 T CA 0.632 62.404 62.100 -0.546 0.000 1.134 5 T CB 0.077 68.661 68.868 -0.473 0.000 0.961 5 T HN 0.443 nan 8.240 nan 0.000 0.545 6 Y N 1.263 121.338 120.300 -0.376 0.000 2.429 6 Y HA 0.529 4.968 4.550 -0.184 0.000 0.342 6 Y C -0.614 175.080 175.900 -0.342 0.000 1.004 6 Y CA -1.040 56.906 58.100 -0.258 0.000 1.075 6 Y CB 1.408 39.766 38.460 -0.169 0.000 1.214 6 Y HN 0.545 nan 8.280 nan 0.000 0.455 7 Y N 1.349 121.799 120.300 0.251 0.000 2.361 7 Y HA 0.493 4.922 4.550 -0.201 0.000 0.337 7 Y C 0.010 176.071 175.900 0.268 0.000 0.965 7 Y CA -1.432 56.812 58.100 0.240 0.000 1.091 7 Y CB 1.451 40.038 38.460 0.213 0.000 1.182 7 Y HN 0.404 nan 8.280 nan 0.000 0.450 8 R N 2.995 123.713 120.500 0.363 0.000 2.590 8 R HA 0.134 4.364 4.340 -0.183 0.000 0.274 8 R C 0.981 177.414 176.300 0.222 0.000 1.061 8 R CA -0.125 56.109 56.100 0.224 0.000 1.081 8 R CB 0.584 30.929 30.300 0.074 0.000 0.984 8 R HN 0.836 nan 8.270 nan 0.000 0.448 9 L N 2.389 123.708 121.223 0.161 0.000 2.127 9 L HA -0.235 3.995 4.340 -0.183 0.000 0.211 9 L C 2.287 179.218 176.870 0.102 0.000 1.089 9 L CA 1.677 56.598 54.840 0.134 0.000 0.757 9 L CB -0.442 41.677 42.059 0.099 0.000 0.899 9 L HN 0.752 nan 8.230 nan 0.000 0.434 10 E N 0.063 120.308 120.200 0.075 0.000 2.274 10 E HA -0.250 3.990 4.350 -0.183 0.000 0.194 10 E C 1.876 178.508 176.600 0.052 0.000 0.996 10 E CA 1.003 57.430 56.400 0.046 0.000 0.840 10 E CB -0.071 29.642 29.700 0.022 0.000 0.772 10 E HN 0.533 nan 8.360 nan 0.000 0.491 11 E N 0.853 121.113 120.200 0.100 0.000 2.033 11 E HA -0.112 4.128 4.350 -0.183 0.000 0.189 11 E C 2.110 178.772 176.600 0.103 0.000 0.979 11 E CA 1.041 57.511 56.400 0.115 0.000 0.802 11 E CB 0.155 29.993 29.700 0.230 0.000 0.763 11 E HN 0.167 nan 8.360 nan 0.000 0.449 12 V N 1.567 121.584 119.914 0.170 0.000 2.380 12 V HA -0.319 3.691 4.120 -0.183 0.000 0.251 12 V C 2.394 178.547 176.094 0.097 0.000 1.063 12 V CA 1.863 64.270 62.300 0.179 0.000 1.055 12 V CB -0.828 31.138 31.823 0.239 0.000 0.657 12 V HN 0.439 nan 8.190 nan 0.000 0.455 13 A N -0.409 122.450 122.820 0.065 0.000 2.070 13 A HA -0.228 3.982 4.320 -0.183 0.000 0.220 13 A C 2.206 179.768 177.584 -0.037 0.000 1.159 13 A CA 1.742 53.792 52.037 0.022 0.000 0.656 13 A CB -0.425 18.585 19.000 0.017 0.000 0.800 13 A HN 0.590 nan 8.150 nan 0.000 0.453 14 K N -0.461 119.888 120.400 -0.086 0.000 2.365 14 K HA -0.047 4.164 4.320 -0.183 0.000 0.199 14 K C 0.021 176.393 176.600 -0.379 0.000 1.045 14 K CA 0.696 56.844 56.287 -0.233 0.000 0.962 14 K CB -0.059 32.252 32.500 -0.314 0.000 0.759 14 K HN 0.622 nan 8.250 nan 0.000 0.469 15 H N 1.395 120.257 119.070 -0.346 0.000 2.508 15 H HA 0.097 4.539 4.556 -0.190 0.000 0.224 15 H C -0.061 175.160 175.328 -0.179 0.000 1.723 15 H CA -0.152 55.650 56.048 -0.409 0.000 1.251 15 H CB -0.052 29.148 29.762 -0.937 0.000 1.627 15 H HN 0.289 nan 8.280 nan 0.000 0.543 16 N N 0.375 119.040 118.700 -0.058 0.000 2.365 16 N HA -0.009 4.621 4.740 -0.183 0.000 0.257 16 N C -0.249 175.250 175.510 -0.018 0.000 1.287 16 N CA -0.354 52.688 53.050 -0.013 0.000 0.882 16 N CB 0.582 39.058 38.487 -0.018 0.000 1.250 16 N HN 0.220 nan 8.380 nan 0.000 0.507 17 T N -3.312 111.227 114.554 -0.024 0.000 2.906 17 T HA 0.347 4.587 4.350 -0.183 0.000 0.295 17 T C 1.070 175.772 174.700 0.003 0.000 1.075 17 T CA -0.318 61.770 62.100 -0.020 0.000 1.005 17 T CB 1.448 70.288 68.868 -0.047 0.000 1.136 17 T HN 0.019 nan 8.240 nan 0.000 0.498 18 S N 0.062 115.764 115.700 0.004 0.000 2.469 18 S HA -0.132 4.228 4.470 -0.183 0.000 0.238 18 S C 1.323 175.936 174.600 0.023 0.000 0.998 18 S CA 0.662 58.871 58.200 0.015 0.000 0.957 18 S CB -0.531 62.674 63.200 0.008 0.000 0.764 18 S HN 0.707 nan 8.310 nan 0.000 0.514 19 E N 1.118 121.326 120.200 0.012 0.000 2.158 19 E HA 0.167 4.407 4.350 -0.183 0.000 0.191 19 E C 0.523 177.150 176.600 0.046 0.000 0.982 19 E CA 0.499 56.910 56.400 0.019 0.000 0.823 19 E CB 0.007 29.703 29.700 -0.007 0.000 0.766 19 E HN 0.485 nan 8.360 nan 0.000 0.468 20 S N 0.056 115.782 115.700 0.044 0.000 2.652 20 S HA 0.294 4.655 4.470 -0.183 0.000 0.273 20 S C -1.282 173.387 174.600 0.115 0.000 1.172 20 S CA -0.520 57.750 58.200 0.117 0.000 1.009 20 S CB 1.181 64.453 63.200 0.120 0.000 1.094 20 S HN -0.100 nan 8.310 nan 0.000 0.471 21 T N 5.270 119.943 114.554 0.198 0.000 2.815 21 T HA 0.516 4.756 4.350 -0.183 0.000 0.289 21 T C -1.252 173.670 174.700 0.371 0.000 1.000 21 T CA -0.324 61.892 62.100 0.194 0.000 0.958 21 T CB 0.272 69.209 68.868 0.115 0.000 0.944 21 T HN 0.527 nan 8.240 nan 0.000 0.442 22 W N 2.966 124.265 121.300 -0.002 0.000 2.578 22 W HA 0.808 5.348 4.660 -0.201 0.000 0.353 22 W C -0.011 176.487 176.519 -0.034 0.000 1.088 22 W CA -1.609 55.686 57.345 -0.083 0.000 1.235 22 W CB 1.240 30.559 29.460 -0.235 0.000 1.362 22 W HN 0.413 nan 8.180 nan 0.000 0.592 23 M N 1.374 121.096 119.600 0.204 0.000 2.465 23 M HA 0.498 4.868 4.480 -0.183 0.000 0.284 23 M C -2.013 174.368 176.300 0.135 0.000 1.212 23 M CA -0.667 54.711 55.300 0.129 0.000 0.910 23 M CB 1.900 34.534 32.600 0.058 0.000 1.725 23 M HN 0.034 nan 8.290 nan 0.000 0.477 24 V N 4.784 124.757 119.914 0.098 0.000 2.427 24 V HA 0.573 4.583 4.120 -0.183 0.000 0.286 24 V C -0.830 175.284 176.094 0.034 0.000 1.034 24 V CA -0.487 61.876 62.300 0.105 0.000 0.893 24 V CB 1.716 33.592 31.823 0.088 0.000 0.982 24 V HN 0.712 nan 8.190 nan 0.000 0.452 25 L N 5.105 126.378 121.223 0.084 0.000 2.404 25 L HA 0.592 4.823 4.340 -0.183 0.000 0.272 25 L C 0.002 176.896 176.870 0.041 0.000 0.980 25 L CA -0.800 53.980 54.840 -0.101 0.000 0.836 25 L CB 1.395 43.215 42.059 -0.400 0.000 1.238 25 L HN 0.703 nan 8.230 nan 0.000 0.408 26 H N 2.726 121.791 119.070 -0.009 0.000 2.692 26 H HA -0.195 4.252 4.556 -0.182 0.000 0.316 26 H C 1.274 176.622 175.328 0.033 0.000 1.176 26 H CA 1.017 57.072 56.048 0.012 0.000 1.142 26 H CB -0.744 29.010 29.762 -0.013 0.000 1.475 26 H HN 1.114 nan 8.280 nan 0.000 0.423 27 G N -0.036 108.824 108.800 0.101 0.000 2.162 27 G HA2 -0.330 3.521 3.960 -0.183 0.000 0.260 27 G HA3 -0.330 3.521 3.960 -0.183 0.000 0.260 27 G C 0.339 175.308 174.900 0.115 0.000 0.976 27 G CA 0.612 45.778 45.100 0.109 0.000 0.655 27 G HN 0.602 nan 8.290 nan 0.000 0.533 28 R N -0.991 119.579 120.500 0.118 0.000 2.750 28 R HA 0.635 4.865 4.340 -0.183 0.000 0.281 28 R C -0.685 175.629 176.300 0.024 0.000 0.972 28 R CA -0.798 55.340 56.100 0.063 0.000 0.912 28 R CB 2.519 32.774 30.300 -0.074 0.000 1.187 28 R HN 0.084 nan 8.270 nan 0.000 0.464 29 V N 3.148 122.982 119.914 -0.134 0.000 2.417 29 V HA 0.416 4.426 4.120 -0.183 0.000 0.291 29 V C -1.161 174.640 176.094 -0.488 0.000 1.024 29 V CA -0.723 61.461 62.300 -0.193 0.000 0.861 29 V CB 1.102 32.775 31.823 -0.251 0.000 0.985 29 V HN 0.588 nan 8.190 nan 0.000 0.436 30 Y N 1.623 121.809 120.300 -0.189 0.000 2.376 30 Y HA 0.490 4.930 4.550 -0.183 0.000 0.340 30 Y C -0.019 175.712 175.900 -0.282 0.000 0.965 30 Y CA -1.166 56.827 58.100 -0.178 0.000 1.078 30 Y CB 1.655 40.052 38.460 -0.106 0.000 1.193 30 Y HN 0.601 nan 8.280 nan 0.000 0.452 31 D N 3.573 123.849 120.400 -0.208 0.000 2.396 31 D HA 0.235 4.765 4.640 -0.183 0.000 0.225 31 D C -0.122 176.165 176.300 -0.023 0.000 1.121 31 D CA 0.014 53.905 54.000 -0.181 0.000 0.853 31 D CB 0.784 41.395 40.800 -0.314 0.000 1.043 31 D HN 0.646 nan 8.370 nan 0.000 0.500 32 L N 3.158 124.365 121.223 -0.026 0.000 2.653 32 L HA 0.081 4.311 4.340 -0.183 0.000 0.231 32 L C 1.851 178.699 176.870 -0.038 0.000 1.153 32 L CA -0.072 54.665 54.840 -0.171 0.000 0.933 32 L CB -0.001 42.017 42.059 -0.069 0.000 1.175 32 L HN 0.335 nan 8.230 nan 0.000 0.473 33 T N -0.184 114.404 114.554 0.056 0.000 2.684 33 T HA -0.180 4.061 4.350 -0.183 0.000 0.267 33 T C 1.933 176.673 174.700 0.068 0.000 1.036 33 T CA 1.417 63.568 62.100 0.086 0.000 1.148 33 T CB -0.108 68.838 68.868 0.131 0.000 0.863 33 T HN 0.358 nan 8.240 nan 0.000 0.436 34 R N -0.319 120.239 120.500 0.095 0.000 2.307 34 R HA 0.136 4.366 4.340 -0.183 0.000 0.199 34 R C 1.679 178.065 176.300 0.142 0.000 1.000 34 R CA 0.332 56.511 56.100 0.132 0.000 1.023 34 R CB -0.181 30.240 30.300 0.201 0.000 0.908 34 R HN 0.359 nan 8.270 nan 0.000 0.473 35 F N 0.805 120.658 119.950 -0.161 0.000 2.619 35 F HA 0.131 4.548 4.527 -0.183 0.000 0.293 35 F C 1.573 177.336 175.800 -0.063 0.000 1.119 35 F CA 0.202 58.079 58.000 -0.204 0.000 1.445 35 F CB 0.070 38.649 39.000 -0.702 0.000 1.119 35 F HN -0.151 nan 8.300 nan 0.000 0.573 36 L N 0.176 121.313 121.223 -0.143 0.000 2.010 36 L HA -0.328 3.902 4.340 -0.183 0.000 0.219 36 L C 2.663 179.405 176.870 -0.213 0.000 1.077 36 L CA 2.128 56.870 54.840 -0.163 0.000 0.773 36 L CB -1.194 40.837 42.059 -0.046 0.000 0.892 36 L HN 0.347 nan 8.230 nan 0.000 0.436 37 S N -1.729 113.879 115.700 -0.153 0.000 2.522 37 S HA -0.044 4.316 4.470 -0.183 0.000 0.227 37 S C 1.493 175.996 174.600 -0.162 0.000 0.986 37 S CA 0.429 58.560 58.200 -0.114 0.000 0.929 37 S CB -0.027 63.142 63.200 -0.052 0.000 0.769 37 S HN 0.372 nan 8.310 nan 0.000 0.529 38 E N 0.828 120.859 120.200 -0.282 0.000 2.481 38 E HA 0.106 4.346 4.350 -0.183 0.000 0.198 38 E C 0.112 176.478 176.600 -0.391 0.000 1.027 38 E CA -0.043 56.207 56.400 -0.249 0.000 0.900 38 E CB -0.347 29.306 29.700 -0.079 0.000 0.993 38 E HN 0.773 nan 8.360 nan 0.000 0.482 39 H N 2.309 120.899 119.070 -0.800 0.000 2.955 39 H HA 0.056 4.503 4.556 -0.181 0.000 0.290 39 H C -1.669 173.557 175.328 -0.169 0.000 1.047 39 H CA -1.532 54.155 56.048 -0.601 0.000 1.484 39 H CB 1.359 30.783 29.762 -0.564 0.000 1.501 39 H HN -0.206 nan 8.280 nan 0.000 0.521 40 P HA -0.056 nan 4.420 nan 0.000 0.220 40 P C 1.277 178.314 177.300 -0.439 0.000 1.148 40 P CA 1.240 64.150 63.100 -0.317 0.000 0.803 40 P CB 0.138 31.758 31.700 -0.133 0.000 0.782 41 G N -1.451 106.806 108.800 -0.905 0.000 2.920 41 G HA2 0.393 4.243 3.960 -0.183 0.000 0.208 41 G HA3 0.393 4.243 3.960 -0.183 0.000 0.208 41 G C 0.594 175.358 174.900 -0.225 0.000 1.159 41 G CA 0.328 45.151 45.100 -0.461 0.000 0.784 41 G HN 0.557 nan 8.290 nan 0.000 0.535 42 G N -0.487 108.168 108.800 -0.240 0.000 2.663 42 G HA2 -0.157 3.694 3.960 -0.183 0.000 0.686 42 G HA3 -0.157 3.694 3.960 -0.183 0.000 0.686 42 G C 0.300 175.294 174.900 0.157 0.000 1.288 42 G CA -0.042 45.051 45.100 -0.012 0.000 0.836 42 G HN 0.146 nan 8.290 nan 0.000 0.584 43 E N -0.333 119.909 120.200 0.069 0.000 2.112 43 E HA -0.065 4.175 4.350 -0.183 0.000 0.190 43 E C 2.150 178.788 176.600 0.064 0.000 0.979 43 E CA 0.818 57.253 56.400 0.059 0.000 0.814 43 E CB 0.034 29.743 29.700 0.015 0.000 0.762 43 E HN 0.478 nan 8.360 nan 0.000 0.460 44 E N 0.674 120.907 120.200 0.056 0.000 2.058 44 E HA -0.167 4.073 4.350 -0.183 0.000 0.194 44 E C 2.382 179.017 176.600 0.059 0.000 0.997 44 E CA 1.467 57.894 56.400 0.046 0.000 0.801 44 E CB -0.263 29.458 29.700 0.035 0.000 0.746 44 E HN 0.250 nan 8.360 nan 0.000 0.450 45 V N -0.862 119.106 119.914 0.090 0.000 2.490 45 V HA -0.199 3.811 4.120 -0.183 0.000 0.250 45 V C 2.445 178.586 176.094 0.078 0.000 1.061 45 V CA 1.336 63.696 62.300 0.099 0.000 1.064 45 V CB -0.815 31.103 31.823 0.158 0.000 0.670 45 V HN 0.088 nan 8.190 nan 0.000 0.461 46 L N -0.494 120.766 121.223 0.061 0.000 2.049 46 L HA 0.006 4.236 4.340 -0.183 0.000 0.203 46 L C 3.066 179.953 176.870 0.028 0.000 1.074 46 L CA 1.617 56.465 54.840 0.014 0.000 0.749 46 L CB -0.659 41.382 42.059 -0.030 0.000 0.907 46 L HN 0.148 nan 8.230 nan 0.000 0.439 47 R N 0.262 120.781 120.500 0.032 0.000 2.117 47 R HA -0.249 3.981 4.340 -0.183 0.000 0.243 47 R C 2.186 178.503 176.300 0.028 0.000 1.143 47 R CA 1.835 57.951 56.100 0.028 0.000 0.968 47 R CB -0.365 29.949 30.300 0.023 0.000 0.863 47 R HN 0.425 nan 8.270 nan 0.000 0.444 48 E N 0.572 120.791 120.200 0.032 0.000 2.268 48 E HA -0.186 4.055 4.350 -0.183 0.000 0.195 48 E C 1.050 177.669 176.600 0.031 0.000 0.995 48 E CA 0.982 57.400 56.400 0.030 0.000 0.836 48 E CB 0.285 30.005 29.700 0.034 0.000 0.763 48 E HN 0.380 nan 8.360 nan 0.000 0.491 49 Q N -0.373 119.448 119.800 0.036 0.000 2.139 49 Q HA 0.280 4.511 4.340 -0.183 0.000 0.219 49 Q C -0.532 175.492 176.000 0.040 0.000 0.805 49 Q CA -0.211 55.614 55.803 0.037 0.000 1.024 49 Q CB 1.568 30.332 28.738 0.043 0.000 1.163 49 Q HN 0.128 nan 8.270 nan 0.000 0.485 50 A N 0.072 122.916 122.820 0.040 0.000 2.477 50 A HA 0.451 4.661 4.320 -0.183 0.000 0.246 50 A C 1.218 178.835 177.584 0.055 0.000 1.078 50 A CA 1.066 53.135 52.037 0.053 0.000 0.770 50 A CB -0.149 18.879 19.000 0.046 0.000 1.011 50 A HN 0.522 nan 8.150 nan 0.000 0.494 51 G N 0.108 108.958 108.800 0.084 0.000 2.175 51 G HA2 0.233 4.084 3.960 -0.183 0.000 0.244 51 G HA3 0.233 4.084 3.960 -0.183 0.000 0.244 51 G C 0.334 175.279 174.900 0.076 0.000 0.982 51 G CA 0.589 45.736 45.100 0.078 0.000 0.641 51 G HN 2.271 nan 8.290 nan 0.000 0.527 52 A N -0.820 122.044 122.820 0.072 0.000 2.486 52 A HA 0.691 4.901 4.320 -0.183 0.000 0.289 52 A C -0.609 177.010 177.584 0.058 0.000 1.176 52 A CA 0.114 52.187 52.037 0.061 0.000 0.757 52 A CB 1.122 20.148 19.000 0.044 0.000 1.337 52 A HN 0.315 nan 8.150 nan 0.000 0.423 53 D N 0.810 121.238 120.400 0.046 0.000 2.363 53 D HA 0.371 4.901 4.640 -0.183 0.000 0.263 53 D C 0.655 176.961 176.300 0.010 0.000 1.258 53 D CA 0.902 54.916 54.000 0.024 0.000 0.907 53 D CB 1.005 41.816 40.800 0.018 0.000 1.107 53 D HN 0.574 nan 8.370 nan 0.000 0.495 54 A N 3.277 126.093 122.820 -0.007 0.000 2.535 54 A HA 0.114 4.325 4.320 -0.183 0.000 0.273 54 A C 1.821 179.416 177.584 0.018 0.000 1.267 54 A CA -0.234 51.812 52.037 0.014 0.000 0.940 54 A CB 0.119 19.131 19.000 0.020 0.000 1.101 54 A HN 0.555 nan 8.150 nan 0.000 0.521 55 T N 0.363 114.883 114.554 -0.058 0.000 2.635 55 T HA -0.212 4.029 4.350 -0.183 0.000 0.267 55 T C 1.884 176.603 174.700 0.031 0.000 1.040 55 T CA 2.091 64.118 62.100 -0.122 0.000 1.156 55 T CB -0.132 68.542 68.868 -0.323 0.000 0.863 55 T HN 0.623 nan 8.240 nan 0.000 0.430 56 E N 1.124 121.338 120.200 0.022 0.000 2.058 56 E HA -0.112 4.128 4.350 -0.183 0.000 0.194 56 E C 2.416 179.072 176.600 0.094 0.000 0.997 56 E CA 1.680 58.113 56.400 0.055 0.000 0.801 56 E CB -0.527 29.195 29.700 0.037 0.000 0.746 56 E HN 0.377 nan 8.360 nan 0.000 0.450 57 S N -0.301 115.461 115.700 0.103 0.000 2.356 57 S HA -0.114 4.246 4.470 -0.183 0.000 0.223 57 S C 1.645 176.355 174.600 0.183 0.000 1.032 57 S CA 1.006 59.277 58.200 0.118 0.000 1.005 57 S CB -0.621 62.645 63.200 0.111 0.000 0.867 57 S HN 0.421 nan 8.310 nan 0.000 0.449 58 F N 2.843 122.838 119.950 0.075 0.000 2.063 58 F HA -0.206 4.214 4.527 -0.179 0.000 0.298 58 F C 2.351 178.283 175.800 0.220 0.000 1.109 58 F CA 1.727 59.815 58.000 0.146 0.000 1.212 58 F CB -0.247 38.751 39.000 -0.004 0.000 0.973 58 F HN 0.084 nan 8.300 nan 0.000 0.480 59 E N 0.079 120.419 120.200 0.233 0.000 2.204 59 E HA -0.168 4.072 4.350 -0.183 0.000 0.194 59 E C 1.923 178.530 176.600 0.013 0.000 0.989 59 E CA 1.215 57.685 56.400 0.117 0.000 0.824 59 E CB -0.503 29.318 29.700 0.202 0.000 0.756 59 E HN 0.559 nan 8.360 nan 0.000 0.477 60 D N 0.156 120.569 120.400 0.023 0.000 2.162 60 D HA -0.063 4.467 4.640 -0.183 0.000 0.203 60 D C 2.045 178.313 176.300 -0.054 0.000 0.967 60 D CA 0.376 54.374 54.000 -0.003 0.000 0.840 60 D CB 0.143 40.952 40.800 0.016 0.000 0.972 60 D HN -0.015 nan 8.370 nan 0.000 0.482 61 V N 0.767 120.629 119.914 -0.087 0.000 2.453 61 V HA -0.165 3.845 4.120 -0.183 0.000 0.252 61 V C 1.480 177.414 176.094 -0.266 0.000 1.068 61 V CA 1.545 63.732 62.300 -0.188 0.000 1.070 61 V CB -0.938 30.727 31.823 -0.264 0.000 0.664 61 V HN 0.471 nan 8.190 nan 0.000 0.461 62 G N -0.205 108.447 108.800 -0.247 0.000 2.326 62 G HA2 -0.254 3.596 3.960 -0.183 0.000 0.286 62 G HA3 -0.254 3.596 3.960 -0.183 0.000 0.286 62 G C -0.191 174.530 174.900 -0.297 0.000 1.096 62 G CA 0.111 45.086 45.100 -0.208 0.000 1.003 62 G HN 0.652 nan 8.290 nan 0.000 0.503 63 H N 0.544 119.407 119.070 -0.346 0.000 2.929 63 H HA 0.404 4.851 4.556 -0.182 0.000 0.358 63 H C 1.524 176.769 175.328 -0.139 0.000 1.111 63 H CA 1.250 57.123 56.048 -0.292 0.000 1.409 63 H CB 0.701 30.137 29.762 -0.543 0.000 1.373 63 H HN 0.645 nan 8.280 nan 0.000 0.610 64 S N 2.254 117.986 115.700 0.054 0.000 2.669 64 S HA 0.174 4.535 4.470 -0.183 0.000 0.270 64 S C -1.690 172.953 174.600 0.072 0.000 1.225 64 S CA -1.232 56.993 58.200 0.041 0.000 0.991 64 S CB 1.496 64.719 63.200 0.038 0.000 0.987 64 S HN 0.404 nan 8.310 nan 0.000 0.552 65 P HA -0.061 nan 4.420 nan 0.000 0.215 65 P C 0.756 178.090 177.300 0.056 0.000 1.153 65 P CA 1.166 64.294 63.100 0.047 0.000 0.853 65 P CB -0.045 31.671 31.700 0.028 0.000 0.788 66 D N -0.757 119.678 120.400 0.058 0.000 2.144 66 D HA -0.105 4.425 4.640 -0.183 0.000 0.200 66 D C 1.942 178.296 176.300 0.089 0.000 0.978 66 D CA 1.406 55.443 54.000 0.063 0.000 0.833 66 D CB -0.449 40.388 40.800 0.062 0.000 0.961 66 D HN 0.076 nan 8.370 nan 0.000 0.470 67 A N 1.636 124.532 122.820 0.127 0.000 1.858 67 A HA -0.199 4.011 4.320 -0.183 0.000 0.216 67 A C 2.191 179.855 177.584 0.134 0.000 1.190 67 A CA 1.256 53.399 52.037 0.177 0.000 0.617 67 A CB -0.538 18.638 19.000 0.293 0.000 0.827 67 A HN 0.121 nan 8.150 nan 0.000 0.443 68 R N -0.622 119.970 120.500 0.154 0.000 2.119 68 R HA -0.223 4.008 4.340 -0.183 0.000 0.246 68 R C 2.220 178.531 176.300 0.018 0.000 1.146 68 R CA 1.731 57.894 56.100 0.106 0.000 0.962 68 R CB -0.337 30.027 30.300 0.106 0.000 0.863 68 R HN 0.649 nan 8.270 nan 0.000 0.442 69 E N 1.087 121.301 120.200 0.024 0.000 2.072 69 E HA -0.161 4.079 4.350 -0.183 0.000 0.191 69 E C 1.881 178.467 176.600 -0.023 0.000 0.985 69 E CA 1.248 57.646 56.400 -0.002 0.000 0.801 69 E CB -0.153 29.552 29.700 0.008 0.000 0.750 69 E HN 0.239 nan 8.360 nan 0.000 0.452 70 M N 0.193 119.791 119.600 -0.003 0.000 2.279 70 M HA -0.163 4.207 4.480 -0.183 0.000 0.264 70 M C 1.914 178.154 176.300 -0.099 0.000 1.062 70 M CA 1.876 57.163 55.300 -0.023 0.000 1.099 70 M CB -0.163 32.471 32.600 0.058 0.000 1.394 70 M HN 0.271 nan 8.290 nan 0.000 0.426 71 S N -0.124 115.510 115.700 -0.109 0.000 2.428 71 S HA -0.108 4.253 4.470 -0.183 0.000 0.230 71 S C 1.634 176.238 174.600 0.007 0.000 1.014 71 S CA 0.904 59.014 58.200 -0.150 0.000 0.957 71 S CB -0.426 62.528 63.200 -0.410 0.000 0.784 71 S HN 0.559 nan 8.310 nan 0.000 0.499 72 K N 1.864 122.252 120.400 -0.019 0.000 2.103 72 K HA -0.183 4.027 4.320 -0.183 0.000 0.207 72 K C 2.501 179.104 176.600 0.005 0.000 1.048 72 K CA 1.603 57.920 56.287 0.049 0.000 0.930 72 K CB -0.353 32.137 32.500 -0.018 0.000 0.716 72 K HN 0.796 nan 8.250 nan 0.000 0.444 73 Q N -0.213 119.462 119.800 -0.210 0.000 2.508 73 Q HA -0.158 4.072 4.340 -0.183 0.000 0.214 73 Q C 0.556 176.354 176.000 -0.337 0.000 0.979 73 Q CA 1.329 56.932 55.803 -0.332 0.000 0.911 73 Q CB -0.081 28.340 28.738 -0.528 0.000 0.969 73 Q HN 0.413 nan 8.270 nan 0.000 0.504 74 Y N -1.088 119.258 120.300 0.076 0.000 2.467 74 Y HA 0.168 4.608 4.550 -0.184 0.000 0.250 74 Y C 0.000 175.915 175.900 0.024 0.000 1.155 74 Y CA -1.425 56.710 58.100 0.058 0.000 1.249 74 Y CB 0.120 38.612 38.460 0.054 0.000 1.146 74 Y HN 0.148 nan 8.280 nan 0.000 0.524 75 Y N 3.129 123.384 120.300 -0.076 0.000 2.650 75 Y HA 0.160 4.598 4.550 -0.187 0.000 0.331 75 Y C 0.917 176.593 175.900 -0.374 0.000 1.165 75 Y CA -1.002 56.806 58.100 -0.486 0.000 1.473 75 Y CB 0.185 38.421 38.460 -0.373 0.000 1.224 75 Y HN 0.281 nan 8.280 nan 0.000 0.533 76 I N 3.239 123.408 120.570 -0.668 0.000 4.102 76 I HA 0.738 4.799 4.170 -0.183 0.000 0.325 76 I C 0.464 176.237 176.117 -0.573 0.000 1.471 76 I CA 0.239 61.150 61.300 -0.649 0.000 1.133 76 I CB 0.328 37.968 38.000 -0.599 0.000 1.184 76 I HN 0.721 nan 8.210 nan 0.000 0.451 77 G N 0.432 108.783 108.800 -0.749 0.000 2.359 77 G HA2 0.150 4.000 3.960 -0.183 0.000 0.293 77 G HA3 0.150 4.000 3.960 -0.183 0.000 0.293 77 G C -2.322 172.548 174.900 -0.051 0.000 1.300 77 G CA -0.734 44.127 45.100 -0.398 0.000 0.888 77 G HN 0.078 nan 8.290 nan 0.000 0.541 78 D N -0.762 119.596 120.400 -0.070 0.000 2.228 78 D HA 0.558 5.089 4.640 -0.183 0.000 0.247 78 D C 0.459 176.899 176.300 0.233 0.000 0.995 78 D CA -0.324 53.723 54.000 0.079 0.000 0.903 78 D CB 2.029 42.834 40.800 0.007 0.000 1.205 78 D HN 0.315 nan 8.370 nan 0.000 0.459 79 V N 2.304 122.365 119.914 0.245 0.000 2.572 79 V HA -0.037 3.973 4.120 -0.183 0.000 0.291 79 V C 0.785 177.073 176.094 0.325 0.000 1.039 79 V CA -0.062 62.404 62.300 0.277 0.000 1.055 79 V CB 0.463 32.405 31.823 0.199 0.000 0.969 79 V HN 0.533 nan 8.190 nan 0.000 0.482 80 H N 8.984 128.190 119.070 0.226 0.000 3.094 80 H HA 0.015 4.597 4.556 0.042 0.000 0.320 80 H C -1.383 173.961 175.328 0.027 0.000 1.000 80 H CA -1.202 54.906 56.048 0.101 0.000 1.413 80 H CB 1.495 31.302 29.762 0.074 0.000 1.405 80 H HN 0.416 nan 8.280 nan 0.000 0.586 81 P HA -0.177 nan 4.420 nan 0.000 0.217 81 P C 0.926 178.299 177.300 0.122 0.000 1.148 81 P CA 1.302 64.382 63.100 -0.033 0.000 0.828 81 P CB 0.443 32.008 31.700 -0.225 0.000 0.783 82 N N 0.101 119.005 118.700 0.340 0.000 2.192 82 N HA -0.134 4.496 4.740 -0.183 0.000 0.188 82 N C 1.035 176.612 175.510 0.112 0.000 1.013 82 N CA 1.430 54.594 53.050 0.189 0.000 0.863 82 N CB -0.553 37.984 38.487 0.082 0.000 0.990 82 N HN 0.174 nan 8.380 nan 0.000 0.430 83 D N -0.483 120.004 120.400 0.145 0.000 2.349 83 D HA 0.121 4.652 4.640 -0.183 0.000 0.214 83 D C 0.003 176.358 176.300 0.091 0.000 1.063 83 D CA 0.016 54.074 54.000 0.097 0.000 0.847 83 D CB 0.298 41.162 40.800 0.106 0.000 0.933 83 D HN 0.232 nan 8.370 nan 0.000 0.513 84 L N 1.629 122.906 121.223 0.091 0.000 2.395 84 L HA 0.187 4.417 4.340 -0.183 0.000 0.269 84 L C 0.965 177.867 176.870 0.054 0.000 1.133 84 L CA -0.903 53.981 54.840 0.073 0.000 0.812 84 L CB 0.666 42.767 42.059 0.070 0.000 1.125 84 L HN -0.105 nan 8.230 nan 0.000 0.452 85 K N 2.255 122.684 120.400 0.048 0.000 2.591 85 K HA -0.030 4.180 4.320 -0.183 0.000 0.280 85 K C -1.833 174.788 176.600 0.034 0.000 0.964 85 K CA -0.673 55.637 56.287 0.038 0.000 1.014 85 K CB 0.046 32.568 32.500 0.037 0.000 0.877 85 K HN 0.411 nan 8.250 nan 0.000 0.502 86 P HA -0.092 nan 4.420 nan 0.000 0.235 86 P C -0.687 176.626 177.300 0.022 0.000 1.177 86 P CA 1.006 64.120 63.100 0.024 0.000 0.785 86 P CB 0.243 31.956 31.700 0.020 0.000 0.885 87 K N 0.000 120.414 120.400 0.024 0.000 2.780 87 K HA 0.000 4.210 4.320 -0.183 0.000 0.191 87 K CA 0.000 56.301 56.287 0.023 0.000 0.838 87 K CB 0.000 32.511 32.500 0.019 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543