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 2i45_1_J DATA FIRST_RESID 4 DATA SEQUENCE ETINLKQHLA AIKEYWQPEI INRHGFQFHL VKLLGDYGWH THXXXDKVLF DATA SEQUENCE AVEGDXAVDF ADGGSXTIRE GEXAVVPKSV SHRPRSENGC SLVLIELS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.593 176.600 -0.012 0.000 1.382 4 E CA 0.000 56.410 56.400 0.017 0.000 0.976 4 E CB 0.000 29.709 29.700 0.015 0.000 0.812 5 T N -0.099 114.440 114.554 -0.025 0.000 2.770 5 T HA 0.665 5.016 4.350 0.002 0.000 0.281 5 T C 0.455 175.109 174.700 -0.077 0.000 0.981 5 T CA -0.505 61.558 62.100 -0.061 0.000 0.955 5 T CB 0.671 69.511 68.868 -0.047 0.000 1.060 5 T HN 0.326 nan 8.240 nan 0.000 0.531 6 I N 1.986 122.476 120.570 -0.133 0.000 2.410 6 I HA 0.296 4.467 4.170 0.002 0.000 0.286 6 I C -0.008 176.096 176.117 -0.021 0.000 1.009 6 I CA -0.849 60.372 61.300 -0.132 0.000 1.111 6 I CB 1.558 39.329 38.000 -0.381 0.000 1.262 6 I HN 0.661 nan 8.210 nan 0.000 0.443 7 N N 6.448 125.223 118.700 0.125 0.000 2.420 7 N HA 0.117 4.858 4.740 0.002 0.000 0.249 7 N C 0.640 176.225 175.510 0.126 0.000 1.033 7 N CA -0.345 52.755 53.050 0.082 0.000 0.944 7 N CB 1.294 39.807 38.487 0.043 0.000 1.113 7 N HN 0.499 nan 8.380 nan 0.000 0.502 8 L N 4.788 126.053 121.223 0.070 0.000 2.017 8 L HA -0.098 4.243 4.340 0.002 0.000 0.208 8 L C 2.177 179.090 176.870 0.071 0.000 1.073 8 L CA 1.715 56.602 54.840 0.079 0.000 0.745 8 L CB -0.616 41.508 42.059 0.108 0.000 0.894 8 L HN 0.571 nan 8.230 nan 0.000 0.432 9 K N -1.159 119.269 120.400 0.047 0.000 2.057 9 K HA -0.219 4.102 4.320 0.002 0.000 0.207 9 K C 2.154 178.756 176.600 0.003 0.000 1.049 9 K CA 1.386 57.683 56.287 0.018 0.000 0.931 9 K CB -0.080 32.425 32.500 0.009 0.000 0.714 9 K HN 0.319 nan 8.250 nan 0.000 0.440 10 Q N -0.079 119.719 119.800 -0.003 0.000 2.046 10 Q HA -0.176 4.165 4.340 0.002 0.000 0.200 10 Q C 1.934 177.876 176.000 -0.096 0.000 0.975 10 Q CA 1.371 57.135 55.803 -0.065 0.000 0.836 10 Q CB 0.077 28.756 28.738 -0.099 0.000 0.896 10 Q HN 0.459 nan 8.270 nan 0.000 0.428 11 H N -0.563 118.482 119.070 -0.040 0.000 2.387 11 H HA -0.119 4.438 4.556 0.002 0.000 0.299 11 H C 1.784 177.083 175.328 -0.048 0.000 1.090 11 H CA 1.084 57.106 56.048 -0.043 0.000 1.332 11 H CB 0.356 30.091 29.762 -0.044 0.000 1.386 11 H HN 0.257 nan 8.280 nan 0.000 0.516 12 L N 0.283 121.539 121.223 0.056 0.000 2.240 12 L HA 0.054 4.395 4.340 0.002 0.000 0.211 12 L C 2.601 179.444 176.870 -0.046 0.000 1.106 12 L CA 1.012 55.849 54.840 -0.005 0.000 0.793 12 L CB -1.148 40.901 42.059 -0.018 0.000 0.927 12 L HN 0.131 nan 8.230 nan 0.000 0.446 13 A N -0.487 122.307 122.820 -0.044 0.000 1.929 13 A HA -0.053 4.268 4.320 0.002 0.000 0.216 13 A C 2.445 179.992 177.584 -0.063 0.000 1.176 13 A CA 1.300 53.303 52.037 -0.057 0.000 0.628 13 A CB -0.538 18.431 19.000 -0.051 0.000 0.816 13 A HN 0.337 nan 8.150 nan 0.000 0.444 14 A N -0.342 122.441 122.820 -0.063 0.000 2.076 14 A HA 0.052 4.373 4.320 0.002 0.000 0.220 14 A C 0.981 178.532 177.584 -0.056 0.000 1.160 14 A CA 0.708 52.709 52.037 -0.060 0.000 0.653 14 A CB -0.562 18.397 19.000 -0.068 0.000 0.801 14 A HN 0.480 nan 8.150 nan 0.000 0.455 15 I N -0.423 120.107 120.570 -0.066 0.000 2.312 15 I HA 0.187 4.358 4.170 0.002 0.000 0.291 15 I C 0.527 176.565 176.117 -0.131 0.000 1.031 15 I CA -0.207 61.041 61.300 -0.086 0.000 1.293 15 I CB 1.479 39.425 38.000 -0.090 0.000 1.403 15 I HN -0.021 nan 8.210 nan 0.000 0.484 16 K N 3.583 123.916 120.400 -0.111 0.000 2.358 16 K HA 0.225 4.546 4.320 0.002 0.000 0.200 16 K C -0.130 176.388 176.600 -0.137 0.000 1.030 16 K CA 0.185 56.400 56.287 -0.121 0.000 1.097 16 K CB 0.418 32.881 32.500 -0.062 0.000 0.862 16 K HN 0.398 nan 8.250 nan 0.000 0.534 17 E N -1.176 118.941 120.200 -0.138 0.000 2.299 17 E HA 0.209 4.560 4.350 0.002 0.000 0.265 17 E C -0.057 176.472 176.600 -0.119 0.000 0.911 17 E CA -0.568 55.800 56.400 -0.055 0.000 0.789 17 E CB 0.971 30.689 29.700 0.030 0.000 1.246 17 E HN -0.036 nan 8.360 nan 0.000 0.427 18 Y N -0.703 119.625 120.300 0.047 0.000 2.389 18 Y HA 0.080 4.631 4.550 0.001 0.000 0.292 18 Y C 1.338 177.220 175.900 -0.029 0.000 1.117 18 Y CA 0.433 58.526 58.100 -0.012 0.000 1.195 18 Y CB 0.702 39.208 38.460 0.076 0.000 1.076 18 Y HN 0.494 nan 8.280 nan 0.000 0.548 19 W N 1.264 122.593 121.300 0.048 0.000 2.817 19 W HA 0.306 4.968 4.660 0.002 0.000 0.433 19 W C -0.644 175.795 176.519 -0.133 0.000 0.838 19 W CA -0.045 57.208 57.345 -0.154 0.000 2.356 19 W CB 0.084 29.181 29.460 -0.606 0.000 1.216 19 W HN -0.005 nan 8.180 nan 0.000 0.793 20 Q N 1.945 121.769 119.800 0.040 0.000 2.508 20 Q HA 0.224 4.565 4.340 0.002 0.000 0.247 20 Q C -2.077 173.920 176.000 -0.006 0.000 1.047 20 Q CA -1.626 54.193 55.803 0.026 0.000 0.783 20 Q CB 1.522 30.277 28.738 0.027 0.000 1.172 20 Q HN -0.118 nan 8.270 nan 0.000 0.515 21 P HA 0.006 nan 4.420 nan 0.000 0.271 21 P C -0.656 176.646 177.300 0.004 0.000 1.218 21 P CA -0.165 62.947 63.100 0.020 0.000 0.780 21 P CB 0.968 32.728 31.700 0.101 0.000 0.901 22 E N 2.168 122.365 120.200 -0.006 0.000 2.115 22 E HA 0.285 4.636 4.350 0.002 0.000 0.282 22 E C -0.688 175.874 176.600 -0.062 0.000 0.987 22 E CA -0.776 55.614 56.400 -0.017 0.000 0.797 22 E CB 0.485 30.191 29.700 0.010 0.000 1.086 22 E HN 0.295 nan 8.360 nan 0.000 0.397 23 I N 5.665 126.168 120.570 -0.111 0.000 2.353 23 I HA 0.322 4.493 4.170 0.002 0.000 0.293 23 I C 0.076 176.130 176.117 -0.105 0.000 0.992 23 I CA -0.166 61.008 61.300 -0.210 0.000 1.268 23 I CB 1.051 38.878 38.000 -0.289 0.000 1.387 23 I HN 0.374 nan 8.210 nan 0.000 0.478 24 I N 5.589 126.128 120.570 -0.051 0.000 2.608 24 I HA 0.424 4.595 4.170 0.002 0.000 0.295 24 I C -0.678 175.520 176.117 0.134 0.000 1.049 24 I CA -0.761 60.542 61.300 0.005 0.000 1.063 24 I CB 2.088 40.044 38.000 -0.074 0.000 1.248 24 I HN 0.557 nan 8.210 nan 0.000 0.424 25 N N 4.563 123.324 118.700 0.101 0.000 2.335 25 N HA 0.631 5.372 4.740 0.002 0.000 0.304 25 N C -1.153 174.451 175.510 0.156 0.000 1.135 25 N CA -0.986 52.160 53.050 0.159 0.000 0.817 25 N CB 1.507 40.029 38.487 0.059 0.000 1.294 25 N HN 0.315 nan 8.380 nan 0.000 0.497 26 R N 1.751 122.409 120.500 0.263 0.000 2.695 26 R HA 0.267 4.608 4.340 0.002 0.000 0.288 26 R C -0.577 175.930 176.300 0.346 0.000 1.344 26 R CA -0.623 55.626 56.100 0.248 0.000 1.005 26 R CB -0.359 30.147 30.300 0.343 0.000 1.233 26 R HN 0.936 nan 8.270 nan 0.000 0.442 27 H N 0.289 119.451 119.070 0.154 0.000 1.452 27 H HA -0.252 4.305 4.556 0.002 0.000 0.090 27 H C 1.313 176.690 175.328 0.081 0.000 2.395 27 H CA 1.799 57.920 56.048 0.121 0.000 1.901 27 H CB -0.904 28.946 29.762 0.147 0.000 2.257 27 H HN 0.756 nan 8.280 nan 0.000 0.961 28 G N 0.101 108.980 108.800 0.132 0.000 3.229 28 G HA2 0.309 4.270 3.960 0.002 0.000 0.214 28 G HA3 0.309 4.270 3.960 0.002 0.000 0.214 28 G C -0.766 173.873 174.900 -0.434 0.000 1.256 28 G CA 0.383 45.373 45.100 -0.183 0.000 1.042 28 G HN 0.221 nan 8.290 nan 0.000 0.497 29 F N -1.364 118.601 119.950 0.026 0.000 2.556 29 F HA 0.452 4.980 4.527 0.002 0.000 0.314 29 F C -0.028 175.667 175.800 -0.175 0.000 1.106 29 F CA -1.041 56.886 58.000 -0.122 0.000 0.911 29 F CB 2.413 41.311 39.000 -0.170 0.000 1.190 29 F HN -0.067 nan 8.300 nan 0.000 0.448 30 Q N 2.815 122.554 119.800 -0.103 0.000 2.312 30 Q HA 0.618 4.959 4.340 0.002 0.000 0.263 30 Q C -1.834 173.971 176.000 -0.325 0.000 0.995 30 Q CA -0.585 55.153 55.803 -0.109 0.000 0.853 30 Q CB 1.421 30.151 28.738 -0.014 0.000 1.300 30 Q HN 0.567 nan 8.270 nan 0.000 0.448 31 F N 2.328 122.311 119.950 0.055 0.000 2.482 31 F HA 0.424 4.952 4.527 0.002 0.000 0.331 31 F C -0.048 175.735 175.800 -0.028 0.000 1.115 31 F CA -0.672 57.366 58.000 0.064 0.000 0.955 31 F CB 1.460 40.450 39.000 -0.015 0.000 1.136 31 F HN 0.448 nan 8.300 nan 0.000 0.452 32 H N 4.430 123.566 119.070 0.110 0.000 2.505 32 H HA 0.506 5.063 4.556 0.001 0.000 0.338 32 H C -1.195 174.160 175.328 0.045 0.000 1.057 32 H CA -0.938 55.138 56.048 0.046 0.000 1.202 32 H CB 2.014 31.774 29.762 -0.003 0.000 1.466 32 H HN 0.332 nan 8.280 nan 0.000 0.499 33 L N 3.619 124.905 121.223 0.105 0.000 2.329 33 L HA 0.500 4.841 4.340 0.002 0.000 0.279 33 L C -0.080 176.793 176.870 0.006 0.000 1.014 33 L CA -0.908 53.965 54.840 0.055 0.000 0.814 33 L CB 1.685 43.762 42.059 0.029 0.000 1.257 33 L HN 0.381 nan 8.230 nan 0.000 0.424 34 V N -0.497 119.389 119.914 -0.045 0.000 2.969 34 V HA 0.597 4.718 4.120 0.002 0.000 0.304 34 V C -0.777 175.203 176.094 -0.189 0.000 1.192 34 V CA -1.149 61.076 62.300 -0.125 0.000 0.962 34 V CB 1.759 33.486 31.823 -0.160 0.000 1.045 34 V HN 0.633 nan 8.190 nan 0.000 0.428 35 K N 2.975 123.222 120.400 -0.254 0.000 2.159 35 K HA 0.778 5.099 4.320 0.002 0.000 0.266 35 K C -1.483 174.922 176.600 -0.325 0.000 0.975 35 K CA -0.675 55.455 56.287 -0.262 0.000 0.865 35 K CB 1.845 34.113 32.500 -0.386 0.000 1.087 35 K HN 0.415 nan 8.250 nan 0.000 0.446 36 L N 3.222 124.248 121.223 -0.327 0.000 2.346 36 L HA 0.382 4.723 4.340 0.002 0.000 0.274 36 L C -0.060 176.582 176.870 -0.381 0.000 1.007 36 L CA -0.289 54.095 54.840 -0.760 0.000 0.818 36 L CB 1.559 43.330 42.059 -0.480 0.000 1.284 36 L HN 0.651 nan 8.230 nan 0.000 0.424 37 L N 1.409 122.341 121.223 -0.484 0.000 3.609 37 L HA 0.658 4.999 4.340 0.002 0.000 0.177 37 L C 1.177 178.198 176.870 0.252 0.000 1.172 37 L CA 1.339 56.116 54.840 -0.105 0.000 0.849 37 L CB -0.369 41.365 42.059 -0.542 0.000 1.539 37 L HN 0.568 nan 8.230 nan 0.000 0.623 38 G N -0.586 108.484 108.800 0.450 0.000 2.908 38 G HA2 0.303 4.264 3.960 0.002 0.000 0.188 38 G HA3 0.303 4.264 3.960 0.002 0.000 0.188 38 G C -0.960 174.107 174.900 0.278 0.000 1.903 38 G CA 0.791 46.016 45.100 0.209 0.000 0.883 38 G HN 0.546 nan 8.290 nan 0.000 0.515 39 D N -3.786 116.626 120.400 0.021 0.000 2.610 39 D HA 0.448 5.090 4.640 0.002 0.000 0.271 39 D C -1.544 174.552 176.300 -0.339 0.000 1.174 39 D CA -0.828 53.145 54.000 -0.045 0.000 0.949 39 D CB 1.262 42.006 40.800 -0.094 0.000 1.430 39 D HN 0.177 nan 8.370 nan 0.000 0.467 40 Y N 0.135 120.133 120.300 -0.503 0.000 2.698 40 Y HA 0.554 5.105 4.550 0.001 0.000 0.261 40 Y C 1.013 176.813 175.900 -0.166 0.000 1.104 40 Y CA 0.312 58.149 58.100 -0.438 0.000 1.145 40 Y CB 0.981 39.103 38.460 -0.563 0.000 1.191 40 Y HN 0.960 nan 8.280 nan 0.000 0.564 41 G N -0.022 108.645 108.800 -0.221 0.000 2.542 41 G HA2 -0.289 3.672 3.960 0.002 0.000 0.235 41 G HA3 -0.289 3.672 3.960 0.002 0.000 0.235 41 G C -0.896 173.635 174.900 -0.615 0.000 1.286 41 G CA -0.596 44.333 45.100 -0.284 0.000 0.904 41 G HN 0.201 nan 8.290 nan 0.000 0.577 42 W N 1.781 122.894 121.300 -0.312 0.000 2.475 42 W HA 0.756 5.416 4.660 0.001 0.000 0.317 42 W C 0.455 176.785 176.519 -0.315 0.000 1.046 42 W CA -0.560 56.542 57.345 -0.404 0.000 1.215 42 W CB 1.358 30.700 29.460 -0.197 0.000 1.335 42 W HN 0.679 nan 8.180 nan 0.000 0.471 43 H N 0.203 119.206 119.070 -0.111 0.000 2.713 43 H HA 0.477 5.034 4.556 0.002 0.000 0.340 43 H C 0.734 176.038 175.328 -0.039 0.000 1.271 43 H CA -0.948 55.036 56.048 -0.107 0.000 1.306 43 H CB 0.638 30.312 29.762 -0.147 0.000 1.839 43 H HN 0.321 nan 8.280 nan 0.000 0.627 44 T N -3.241 111.436 114.554 0.204 0.000 3.040 44 T HA 0.051 4.402 4.350 0.002 0.000 0.266 44 T C 0.668 175.501 174.700 0.222 0.000 1.005 44 T CA -0.334 61.879 62.100 0.189 0.000 0.906 44 T CB -0.601 68.355 68.868 0.147 0.000 1.082 44 T HN 0.713 nan 8.240 nan 0.000 0.531 50 K N 0.276 120.716 120.400 0.067 0.000 2.435 50 K HA 0.812 5.133 4.320 0.002 0.000 0.251 50 K C -1.144 175.490 176.600 0.057 0.000 0.954 50 K CA -0.970 55.344 56.287 0.044 0.000 0.820 50 K CB 2.013 34.506 32.500 -0.011 0.000 1.292 50 K HN 0.027 nan 8.250 nan 0.000 0.436 51 V N 2.225 122.169 119.914 0.049 0.000 2.539 51 V HA 0.367 4.488 4.120 0.002 0.000 0.292 51 V C -0.592 175.551 176.094 0.082 0.000 1.045 51 V CA -0.859 61.480 62.300 0.064 0.000 0.945 51 V CB 1.054 32.908 31.823 0.051 0.000 0.993 51 V HN 0.572 nan 8.190 nan 0.000 0.464 52 L N 4.652 125.941 121.223 0.109 0.000 2.386 52 L HA 0.619 4.960 4.340 0.002 0.000 0.271 52 L C -0.969 176.023 176.870 0.202 0.000 0.993 52 L CA -0.121 54.793 54.840 0.124 0.000 0.819 52 L CB 1.827 43.944 42.059 0.096 0.000 1.294 52 L HN 0.617 nan 8.230 nan 0.000 0.414 53 F N 3.209 123.177 119.950 0.030 0.000 2.536 53 F HA 0.763 5.291 4.527 0.002 0.000 0.322 53 F C -0.376 175.436 175.800 0.019 0.000 1.144 53 F CA -1.173 56.842 58.000 0.026 0.000 0.924 53 F CB 1.429 40.448 39.000 0.031 0.000 1.181 53 F HN 0.492 nan 8.300 nan 0.000 0.438 54 A N 5.948 128.468 122.820 -0.499 0.000 2.316 54 A HA 0.539 4.860 4.320 0.002 0.000 0.311 54 A C 0.332 177.381 177.584 -0.892 0.000 1.339 54 A CA -0.301 51.447 52.037 -0.483 0.000 0.960 54 A CB 0.026 18.875 19.000 -0.251 0.000 1.152 54 A HN 0.753 nan 8.150 nan 0.000 0.547 55 V N 2.130 121.606 119.914 -0.731 0.000 2.346 55 V HA 0.016 4.137 4.120 0.002 0.000 0.244 55 V C 1.100 176.992 176.094 -0.336 0.000 1.037 55 V CA 1.572 63.476 62.300 -0.660 0.000 1.029 55 V CB -0.532 31.113 31.823 -0.298 0.000 0.663 55 V HN 0.855 nan 8.190 nan 0.000 0.454 56 E N -1.557 118.508 120.200 -0.226 0.000 2.369 56 E HA 0.492 4.843 4.350 0.002 0.000 0.270 56 E C 0.246 176.779 176.600 -0.112 0.000 0.909 56 E CA 0.132 56.451 56.400 -0.135 0.000 0.775 56 E CB 2.285 31.932 29.700 -0.089 0.000 1.270 56 E HN 0.335 nan 8.360 nan 0.000 0.445 57 G N 2.368 111.123 108.800 -0.074 0.000 2.668 57 G HA2 -0.237 3.724 3.960 0.002 0.000 0.266 57 G HA3 -0.237 3.724 3.960 0.002 0.000 0.266 57 G C -0.625 174.237 174.900 -0.064 0.000 1.328 57 G CA 0.273 45.341 45.100 -0.053 0.000 0.911 57 G HN 0.623 nan 8.290 nan 0.000 0.567 61 V N 2.171 122.049 119.914 -0.060 0.000 2.483 61 V HA 0.469 4.590 4.120 0.002 0.000 0.297 61 V C -1.150 174.743 176.094 -0.335 0.000 1.027 61 V CA -0.766 61.409 62.300 -0.209 0.000 0.855 61 V CB 1.720 33.410 31.823 -0.223 0.000 0.995 61 V HN 0.824 nan 8.190 nan 0.000 0.424 62 D N 3.750 123.915 120.400 -0.392 0.000 2.210 62 D HA 0.530 5.171 4.640 0.002 0.000 0.249 62 D C -0.553 175.533 176.300 -0.358 0.000 1.062 62 D CA 0.036 53.895 54.000 -0.235 0.000 0.891 62 D CB 1.802 42.522 40.800 -0.133 0.000 1.186 62 D HN 0.267 nan 8.370 nan 0.000 0.432 63 F N 0.239 120.319 119.950 0.217 0.000 2.432 63 F HA 0.378 4.906 4.527 0.002 0.000 0.329 63 F C 1.638 177.648 175.800 0.349 0.000 1.076 63 F CA -0.977 57.195 58.000 0.287 0.000 1.018 63 F CB 1.189 40.279 39.000 0.149 0.000 1.201 63 F HN 0.395 nan 8.300 nan 0.000 0.489 64 A N 0.994 124.078 122.820 0.440 0.000 1.927 64 A HA -0.262 4.059 4.320 0.002 0.000 0.220 64 A C 1.825 179.464 177.584 0.092 0.000 1.185 64 A CA 2.186 54.273 52.037 0.084 0.000 0.639 64 A CB -0.963 18.033 19.000 -0.007 0.000 0.820 64 A HN 0.844 nan 8.150 nan 0.000 0.451 65 D N -2.022 118.475 120.400 0.162 0.000 2.378 65 D HA 0.233 4.874 4.640 0.002 0.000 0.227 65 D C 1.172 177.530 176.300 0.097 0.000 1.012 65 D CA 1.332 55.387 54.000 0.092 0.000 0.905 65 D CB -0.504 40.333 40.800 0.062 0.000 0.895 65 D HN 0.878 nan 8.370 nan 0.000 0.532 66 G N -1.053 107.839 108.800 0.152 0.000 2.278 66 G HA2 -0.154 3.807 3.960 0.002 0.000 0.210 66 G HA3 -0.154 3.807 3.960 0.002 0.000 0.210 66 G C 0.693 175.700 174.900 0.177 0.000 1.000 66 G CA 0.005 45.187 45.100 0.137 0.000 0.635 66 G HN 0.773 nan 8.290 nan 0.000 0.495 67 G N 0.185 109.111 108.800 0.210 0.000 2.544 67 G HA2 0.565 4.526 3.960 0.002 0.000 0.242 67 G HA3 0.565 4.526 3.960 0.002 0.000 0.242 67 G C 0.084 175.234 174.900 0.416 0.000 1.247 67 G CA 1.360 46.599 45.100 0.232 0.000 0.840 67 G HN 1.273 nan 8.290 nan 0.000 0.578 71 I N 3.661 124.252 120.570 0.035 0.000 2.437 71 I HA 0.429 4.600 4.170 0.002 0.000 0.279 71 I C 0.448 176.566 176.117 0.002 0.000 1.028 71 I CA -0.968 60.349 61.300 0.029 0.000 1.142 71 I CB 1.004 39.023 38.000 0.031 0.000 1.266 71 I HN 0.313 nan 8.210 nan 0.000 0.461 72 R N 3.294 123.797 120.500 0.005 0.000 2.546 72 R HA 0.277 4.618 4.340 0.002 0.000 0.266 72 R C 0.166 176.444 176.300 -0.037 0.000 1.086 72 R CA -0.807 55.286 56.100 -0.011 0.000 1.160 72 R CB 0.909 31.211 30.300 0.003 0.000 1.138 72 R HN 0.597 nan 8.270 nan 0.000 0.567 73 E N 0.115 120.282 120.200 -0.055 0.000 2.608 73 E HA -0.040 4.311 4.350 0.002 0.000 0.259 73 E C 0.450 177.016 176.600 -0.057 0.000 0.951 73 E CA 1.219 57.562 56.400 -0.095 0.000 0.945 73 E CB 0.069 29.725 29.700 -0.074 0.000 0.916 73 E HN 0.751 nan 8.360 nan 0.000 0.477 74 G N 3.315 112.044 108.800 -0.119 0.000 2.157 74 G HA2 -0.269 3.692 3.960 0.002 0.000 0.248 74 G HA3 -0.269 3.692 3.960 0.002 0.000 0.248 74 G C -0.003 175.041 174.900 0.241 0.000 0.979 74 G CA 0.430 45.590 45.100 0.099 0.000 0.650 74 G HN 0.596 nan 8.290 nan 0.000 0.529 78 V N 0.817 120.776 119.914 0.076 0.000 2.435 78 V HA 0.721 4.843 4.120 0.002 0.000 0.290 78 V C -0.635 175.513 176.094 0.090 0.000 1.030 78 V CA -0.478 61.866 62.300 0.074 0.000 0.881 78 V CB 1.367 33.223 31.823 0.055 0.000 0.983 78 V HN 1.116 nan 8.190 nan 0.000 0.445 79 V N 9.479 129.449 119.914 0.094 0.000 2.372 79 V HA 0.324 4.445 4.120 0.002 0.000 0.261 79 V C -1.894 174.229 176.094 0.049 0.000 1.055 79 V CA -1.469 60.881 62.300 0.083 0.000 0.930 79 V CB 0.765 32.599 31.823 0.018 0.000 1.031 79 V HN 0.908 nan 8.190 nan 0.000 0.479 80 P HA 0.007 nan 4.420 nan 0.000 0.257 80 P C -0.032 177.276 177.300 0.014 0.000 1.189 80 P CA -0.268 62.845 63.100 0.021 0.000 0.780 80 P CB 0.043 31.739 31.700 -0.005 0.000 0.772 81 K N 1.917 122.338 120.400 0.034 0.000 2.579 81 K HA -0.049 4.272 4.320 0.002 0.000 0.277 81 K C 0.575 177.197 176.600 0.037 0.000 0.985 81 K CA 0.652 56.968 56.287 0.048 0.000 1.088 81 K CB -0.493 32.038 32.500 0.053 0.000 0.836 81 K HN 0.372 nan 8.250 nan 0.000 0.487 82 S N 0.189 115.919 115.700 0.050 0.000 3.034 82 S HA -0.120 4.352 4.470 0.002 0.000 0.273 82 S C -0.503 174.137 174.600 0.068 0.000 1.337 82 S CA 0.424 58.658 58.200 0.057 0.000 0.994 82 S CB -1.313 61.913 63.200 0.044 0.000 1.228 82 S HN 0.819 nan 8.310 nan 0.000 0.696 83 V N 1.770 121.731 119.914 0.079 0.000 3.130 83 V HA 0.874 4.995 4.120 0.002 0.000 0.310 83 V C 0.022 176.267 176.094 0.252 0.000 1.158 83 V CA 0.177 62.563 62.300 0.143 0.000 1.029 83 V CB 2.191 34.113 31.823 0.165 0.000 1.057 83 V HN 0.865 nan 8.190 nan 0.000 0.436 84 S N 4.470 120.331 115.700 0.268 0.000 2.554 84 S HA 0.781 5.252 4.470 0.002 0.000 0.278 84 S C -0.611 174.249 174.600 0.433 0.000 1.242 84 S CA -0.145 58.242 58.200 0.311 0.000 1.051 84 S CB 0.866 64.173 63.200 0.177 0.000 0.986 84 S HN 1.343 nan 8.310 nan 0.000 0.502 85 H N 0.543 119.732 119.070 0.199 0.000 2.950 85 H HA 0.504 5.062 4.556 0.002 0.000 0.307 85 H C -1.550 173.534 175.328 -0.406 0.000 1.403 85 H CA -0.987 55.009 56.048 -0.086 0.000 1.145 85 H CB 1.138 30.683 29.762 -0.362 0.000 1.844 85 H HN 0.820 nan 8.280 nan 0.000 0.515 86 R N 1.520 121.582 120.500 -0.731 0.000 2.625 86 R HA 0.345 4.686 4.340 0.002 0.000 0.286 86 R C -3.212 172.791 176.300 -0.496 0.000 1.406 86 R CA -1.519 54.010 56.100 -0.953 0.000 1.052 86 R CB 1.416 30.767 30.300 -1.582 0.000 1.203 86 R HN 0.288 nan 8.270 nan 0.000 0.502 87 P HA 0.067 nan 4.420 nan 0.000 0.268 87 P C -1.117 176.195 177.300 0.020 0.000 1.204 87 P CA 0.123 63.220 63.100 -0.005 0.000 0.768 87 P CB 0.659 32.475 31.700 0.193 0.000 0.842 88 R N 0.509 121.027 120.500 0.029 0.000 2.747 88 R HA 0.848 5.189 4.340 0.002 0.000 0.272 88 R C -1.463 174.879 176.300 0.070 0.000 1.032 88 R CA -1.049 55.106 56.100 0.091 0.000 0.896 88 R CB 1.009 31.300 30.300 -0.015 0.000 1.253 88 R HN 0.228 nan 8.270 nan 0.000 0.461 89 S N -0.327 115.425 115.700 0.087 0.000 2.680 89 S HA 0.120 4.591 4.470 0.002 0.000 0.262 89 S C 0.004 174.621 174.600 0.028 0.000 1.138 89 S CA -0.572 57.649 58.200 0.034 0.000 1.072 89 S CB 1.604 64.806 63.200 0.003 0.000 1.097 89 S HN 0.791 nan 8.310 nan 0.000 0.468 90 E N 3.448 123.656 120.200 0.013 0.000 2.114 90 E HA -0.120 4.232 4.350 0.002 0.000 0.199 90 E C 0.955 177.556 176.600 0.002 0.000 1.008 90 E CA 1.960 58.364 56.400 0.007 0.000 0.810 90 E CB 0.117 29.819 29.700 0.003 0.000 0.739 90 E HN 0.667 nan 8.360 nan 0.000 0.456 91 N N -1.591 117.109 118.700 -0.000 0.000 2.118 91 N HA 0.225 4.966 4.740 0.002 0.000 0.226 91 N C -0.839 174.675 175.510 0.007 0.000 1.305 91 N CA 0.755 53.805 53.050 -0.001 0.000 0.890 91 N CB 1.700 40.190 38.487 0.003 0.000 1.118 91 N HN 0.146 nan 8.380 nan 0.000 0.511 92 G N 1.253 110.056 108.800 0.005 0.000 3.363 92 G HA2 -0.078 3.883 3.960 0.002 0.000 0.685 92 G HA3 -0.078 3.883 3.960 0.002 0.000 0.685 92 G C -1.111 173.803 174.900 0.024 0.000 1.199 92 G CA -0.653 44.480 45.100 0.054 0.000 0.946 92 G HN 0.224 nan 8.290 nan 0.000 0.558 93 C N 2.444 121.743 119.300 -0.002 0.000 2.609 93 C HA 0.870 5.331 4.460 0.002 0.000 0.313 93 C C 0.494 175.430 174.990 -0.089 0.000 1.175 93 C CA -0.140 58.843 59.018 -0.058 0.000 1.434 93 C CB 1.396 29.090 27.740 -0.077 0.000 2.005 93 C HN 1.175 nan 8.230 nan 0.000 0.471 94 S N 3.965 119.599 115.700 -0.111 0.000 2.457 94 S HA 0.683 5.154 4.470 0.002 0.000 0.289 94 S C -0.759 173.757 174.600 -0.141 0.000 1.163 94 S CA -0.395 57.729 58.200 -0.126 0.000 1.078 94 S CB 1.200 64.332 63.200 -0.113 0.000 0.987 94 S HN 0.732 nan 8.310 nan 0.000 0.482 95 L N 4.938 126.094 121.223 -0.111 0.000 2.381 95 L HA 0.686 5.027 4.340 0.002 0.000 0.274 95 L C -1.053 175.815 176.870 -0.003 0.000 0.988 95 L CA -0.520 54.270 54.840 -0.083 0.000 0.824 95 L CB 1.506 43.518 42.059 -0.077 0.000 1.263 95 L HN 0.409 nan 8.230 nan 0.000 0.410 96 V N 5.534 125.491 119.914 0.071 0.000 2.539 96 V HA 0.532 4.653 4.120 0.002 0.000 0.292 96 V C -0.201 175.993 176.094 0.166 0.000 1.045 96 V CA -0.477 61.923 62.300 0.168 0.000 0.945 96 V CB 1.426 33.420 31.823 0.285 0.000 0.993 96 V HN 0.628 nan 8.190 nan 0.000 0.464 97 L N 4.815 126.134 121.223 0.160 0.000 2.362 97 L HA 0.654 4.995 4.340 0.002 0.000 0.271 97 L C -0.750 176.174 176.870 0.090 0.000 1.002 97 L CA -0.151 54.745 54.840 0.093 0.000 0.818 97 L CB 1.861 43.901 42.059 -0.031 0.000 1.298 97 L HN 0.424 nan 8.230 nan 0.000 0.420 98 I N 1.919 122.494 120.570 0.010 0.000 2.465 98 I HA 0.568 4.739 4.170 0.002 0.000 0.291 98 I C -0.282 175.807 176.117 -0.046 0.000 1.014 98 I CA -0.361 60.861 61.300 -0.131 0.000 1.093 98 I CB 1.786 39.693 38.000 -0.154 0.000 1.267 98 I HN 0.719 nan 8.210 nan 0.000 0.431 99 E N 5.125 125.300 120.200 -0.041 0.000 2.458 99 E HA 0.596 4.947 4.350 0.002 0.000 0.278 99 E C -1.016 175.574 176.600 -0.017 0.000 1.004 99 E CA -1.269 55.139 56.400 0.014 0.000 0.823 99 E CB 1.515 31.210 29.700 -0.008 0.000 1.396 99 E HN 0.401 nan 8.360 nan 0.000 0.463 100 L N -0.161 121.009 121.223 -0.087 0.000 2.559 100 L HA 0.494 4.835 4.340 0.002 0.000 0.274 100 L C 0.132 176.914 176.870 -0.147 0.000 1.205 100 L CA 0.671 55.379 54.840 -0.219 0.000 0.907 100 L CB -0.095 41.857 42.059 -0.177 0.000 1.153 100 L HN 0.772 nan 8.230 nan 0.000 0.490 101 S N 0.000 115.593 115.700 -0.179 0.000 2.498 101 S HA 0.000 4.471 4.470 0.002 0.000 0.327 101 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 101 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517