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 3hty_1_L DATA FIRST_RESID 23 DATA SEQUENCE ASIVGSWVEP VPGLEGQVQG IKXEEGGVAS SVNXATLVYE SWKQEGTKLI DATA SEQUENCE LTGKSIGNGQ TIEFVDTXDI KRLTADSLVL DNQGXEIRYA KQK 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.621 177.584 0.062 0.000 1.274 23 A CA 0.000 52.069 52.037 0.054 0.000 0.836 23 A CB 0.000 19.042 19.000 0.069 0.000 0.831 24 S N 0.594 116.337 115.700 0.073 0.000 2.580 24 S HA 0.439 4.909 4.470 -0.000 0.000 0.274 24 S C 0.960 175.624 174.600 0.108 0.000 1.329 24 S CA -0.014 58.232 58.200 0.077 0.000 1.036 24 S CB 0.407 63.647 63.200 0.067 0.000 0.919 24 S HN 1.035 nan 8.310 nan 0.000 0.515 25 I N 4.547 125.140 120.570 0.039 0.000 3.428 25 I HA 0.144 4.314 4.170 -0.000 0.000 0.286 25 I C -0.088 176.034 176.117 0.009 0.000 1.287 25 I CA 0.138 61.426 61.300 -0.020 0.000 1.396 25 I CB 0.264 38.106 38.000 -0.262 0.000 1.062 25 I HN 0.379 nan 8.210 nan 0.000 0.471 26 V N 2.339 122.231 119.914 -0.036 0.000 2.585 26 V HA 0.483 4.603 4.120 -0.000 0.000 0.296 26 V C 0.615 176.656 176.094 -0.088 0.000 1.035 26 V CA 0.754 63.012 62.300 -0.071 0.000 1.084 26 V CB 0.006 31.841 31.823 0.021 0.000 0.953 26 V HN 0.553 nan 8.190 nan 0.000 0.483 27 G N 3.762 112.442 108.800 -0.199 0.000 2.356 27 G HA2 0.212 4.172 3.960 -0.000 0.000 0.300 27 G HA3 0.212 4.172 3.960 -0.000 0.000 0.300 27 G C -0.982 173.578 174.900 -0.568 0.000 1.331 27 G CA -0.669 44.162 45.100 -0.449 0.000 0.905 27 G HN 0.601 nan 8.290 nan 0.000 0.587 28 S N -0.162 115.167 115.700 -0.618 0.000 2.438 28 S HA 0.623 5.093 4.470 -0.000 0.000 0.293 28 S C -1.176 173.057 174.600 -0.610 0.000 1.141 28 S CA -0.158 57.777 58.200 -0.442 0.000 1.080 28 S CB 0.532 63.583 63.200 -0.249 0.000 0.978 28 S HN 0.438 nan 8.310 nan 0.000 0.479 29 W N 2.844 124.004 121.300 -0.233 0.000 2.538 29 W HA 0.593 5.253 4.660 -0.000 0.000 0.322 29 W C -0.456 175.961 176.519 -0.171 0.000 1.028 29 W CA -0.870 56.311 57.345 -0.274 0.000 1.228 29 W CB 1.356 30.449 29.460 -0.613 0.000 1.356 29 W HN 0.502 nan 8.180 nan 0.000 0.452 30 V N 0.428 120.543 119.914 0.335 0.000 2.876 30 V HA 0.783 4.903 4.120 -0.000 0.000 0.312 30 V C -0.582 175.753 176.094 0.401 0.000 1.085 30 V CA -1.252 61.258 62.300 0.350 0.000 0.945 30 V CB 1.757 33.673 31.823 0.156 0.000 1.017 30 V HN 0.664 nan 8.190 nan 0.000 0.428 31 E N 2.942 123.312 120.200 0.282 0.000 2.359 31 E HA 0.765 5.115 4.350 -0.000 0.000 0.266 31 E C -3.113 173.527 176.600 0.067 0.000 0.920 31 E CA -2.623 53.833 56.400 0.093 0.000 0.788 31 E CB 2.192 31.845 29.700 -0.079 0.000 1.279 31 E HN 0.477 nan 8.360 nan 0.000 0.438 32 P HA 0.023 nan 4.420 nan 0.000 0.271 32 P C -0.617 176.696 177.300 0.021 0.000 1.216 32 P CA -0.405 62.710 63.100 0.025 0.000 0.776 32 P CB 0.617 32.323 31.700 0.010 0.000 0.881 33 V N 5.808 125.737 119.914 0.026 0.000 2.470 33 V HA 0.118 4.238 4.120 -0.000 0.000 0.276 33 V C -1.873 174.227 176.094 0.010 0.000 1.040 33 V CA -1.361 60.952 62.300 0.022 0.000 1.008 33 V CB 0.024 31.862 31.823 0.025 0.000 0.990 33 V HN 0.559 nan 8.190 nan 0.000 0.477 34 P HA 0.179 nan 4.420 nan 0.000 0.261 34 P C 1.013 178.313 177.300 0.001 0.000 1.183 34 P CA 1.366 64.465 63.100 -0.002 0.000 0.761 34 P CB 0.476 32.173 31.700 -0.006 0.000 0.785 35 G N 2.579 111.379 108.800 -0.000 0.000 2.199 35 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 35 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 35 G C -0.080 174.822 174.900 0.003 0.000 0.982 35 G CA -0.288 44.812 45.100 0.001 0.000 0.632 35 G HN 0.505 nan 8.290 nan 0.000 0.529 36 L N 1.346 122.572 121.223 0.005 0.000 2.433 36 L HA 0.383 4.723 4.340 -0.000 0.000 0.256 36 L C 0.448 177.323 176.870 0.008 0.000 1.063 36 L CA -0.621 54.223 54.840 0.007 0.000 0.922 36 L CB 1.498 43.563 42.059 0.010 0.000 1.238 36 L HN 0.309 nan 8.230 nan 0.000 0.466 37 E N 1.948 122.152 120.200 0.006 0.000 2.558 37 E HA 0.121 4.471 4.350 -0.000 0.000 0.255 37 E C 1.226 177.831 176.600 0.008 0.000 0.968 37 E CA 1.180 57.584 56.400 0.006 0.000 0.939 37 E CB 0.551 30.254 29.700 0.004 0.000 0.921 37 E HN 0.775 nan 8.360 nan 0.000 0.477 38 G N 3.456 112.263 108.800 0.010 0.000 2.205 38 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 38 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 38 G C 0.069 174.978 174.900 0.015 0.000 0.980 38 G CA 0.449 45.556 45.100 0.012 0.000 0.632 38 G HN 0.574 nan 8.290 nan 0.000 0.533 39 Q N -0.134 119.676 119.800 0.017 0.000 2.226 39 Q HA 0.687 5.027 4.340 -0.000 0.000 0.256 39 Q C 0.175 176.193 176.000 0.031 0.000 0.962 39 Q CA -0.342 55.474 55.803 0.022 0.000 0.887 39 Q CB 2.795 31.545 28.738 0.020 0.000 1.282 39 Q HN 0.869 nan 8.270 nan 0.000 0.449 40 V N -1.482 118.456 119.914 0.040 0.000 3.102 40 V HA 0.743 4.863 4.120 -0.000 0.000 0.312 40 V C -1.231 174.907 176.094 0.073 0.000 1.135 40 V CA -0.844 61.491 62.300 0.059 0.000 1.022 40 V CB 1.994 33.856 31.823 0.065 0.000 1.056 40 V HN 0.958 nan 8.190 nan 0.000 0.436 41 Q N 1.252 121.116 119.800 0.107 0.000 2.435 41 Q HA 0.901 5.241 4.340 -0.000 0.000 0.282 41 Q C -0.445 175.681 176.000 0.209 0.000 1.020 41 Q CA -0.339 55.543 55.803 0.131 0.000 0.820 41 Q CB 2.209 31.017 28.738 0.115 0.000 1.436 41 Q HN 1.710 nan 8.270 nan 0.000 0.395 42 G N 0.777 109.703 108.800 0.211 0.000 2.552 42 G HA2 0.405 4.365 3.960 -0.000 0.000 0.137 42 G HA3 0.405 4.365 3.960 -0.000 0.000 0.137 42 G C -1.955 173.020 174.900 0.125 0.000 1.135 42 G CA -0.264 44.979 45.100 0.238 0.000 1.047 42 G HN 0.783 nan 8.290 nan 0.000 0.501 43 I N 0.559 121.091 120.570 -0.064 0.000 2.722 43 I HA 0.634 4.804 4.170 -0.000 0.000 0.295 43 I C -0.652 175.403 176.117 -0.103 0.000 1.161 43 I CA -0.819 60.407 61.300 -0.123 0.000 1.032 43 I CB 2.191 39.924 38.000 -0.445 0.000 1.244 43 I HN 0.679 nan 8.210 nan 0.000 0.421 47 E N 0.249 120.605 120.200 0.259 0.000 2.481 47 E HA 0.121 4.471 4.350 -0.000 0.000 0.263 47 E C 0.994 177.689 176.600 0.158 0.000 0.992 47 E CA 1.896 58.442 56.400 0.244 0.000 0.938 47 E CB 0.823 30.601 29.700 0.131 0.000 0.933 47 E HN 0.850 nan 8.360 nan 0.000 0.453 48 G N 2.139 110.979 108.800 0.066 0.000 2.213 48 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.236 48 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.236 48 G C 0.870 175.643 174.900 -0.212 0.000 0.991 48 G CA 0.258 45.322 45.100 -0.060 0.000 0.629 48 G HN 1.247 nan 8.290 nan 0.000 0.517 49 G N -1.986 106.617 108.800 -0.328 0.000 2.179 49 G HA2 0.038 3.998 3.960 -0.000 0.000 0.220 49 G HA3 0.038 3.998 3.960 -0.000 0.000 0.220 49 G C 0.447 175.157 174.900 -0.316 0.000 0.990 49 G CA 0.487 45.098 45.100 -0.814 0.000 0.646 49 G HN 1.595 nan 8.290 nan 0.000 0.517 50 V N 1.241 121.181 119.914 0.042 0.000 2.686 50 V HA 0.643 4.763 4.120 -0.000 0.000 0.295 50 V C 0.802 177.091 176.094 0.326 0.000 1.055 50 V CA 0.635 63.015 62.300 0.133 0.000 1.050 50 V CB 1.327 33.208 31.823 0.096 0.000 0.984 50 V HN 1.303 nan 8.190 nan 0.000 0.482 51 A N 4.024 127.006 122.820 0.269 0.000 2.469 51 A HA 0.967 5.287 4.320 -0.000 0.000 0.299 51 A C -0.357 177.338 177.584 0.185 0.000 1.098 51 A CA -0.258 51.929 52.037 0.251 0.000 0.737 51 A CB 2.150 21.316 19.000 0.276 0.000 1.312 51 A HN 1.122 nan 8.150 nan 0.000 0.414 52 S N -0.066 115.729 115.700 0.158 0.000 2.556 52 S HA 0.728 5.198 4.470 -0.000 0.000 0.271 52 S C -0.489 174.237 174.600 0.209 0.000 1.135 52 S CA -0.535 57.767 58.200 0.171 0.000 0.858 52 S CB 1.309 64.573 63.200 0.108 0.000 1.114 52 S HN 0.843 nan 8.310 nan 0.000 0.468 53 S N 0.828 116.675 115.700 0.245 0.000 2.580 53 S HA 0.539 5.009 4.470 -0.000 0.000 0.274 53 S C -0.436 174.257 174.600 0.155 0.000 1.329 53 S CA -0.583 57.781 58.200 0.273 0.000 1.036 53 S CB 0.828 64.154 63.200 0.210 0.000 0.919 53 S HN 0.667 nan 8.310 nan 0.000 0.515 54 V N 4.697 124.699 119.914 0.147 0.000 2.350 54 V HA 0.374 4.494 4.120 -0.000 0.000 0.285 54 V C 0.312 176.464 176.094 0.097 0.000 1.014 54 V CA -0.654 61.702 62.300 0.093 0.000 0.831 54 V CB 0.704 32.569 31.823 0.069 0.000 1.000 54 V HN 1.044 nan 8.190 nan 0.000 0.433 58 T N -1.796 112.734 114.554 -0.039 0.000 3.004 58 T HA 0.600 4.950 4.350 -0.000 0.000 0.266 58 T C 0.128 174.762 174.700 -0.109 0.000 0.986 58 T CA 0.059 62.123 62.100 -0.060 0.000 0.902 58 T CB -0.123 68.705 68.868 -0.068 0.000 1.118 58 T HN 0.209 nan 8.240 nan 0.000 0.522 59 L N 2.042 123.175 121.223 -0.150 0.000 2.333 59 L HA 0.676 5.016 4.340 -0.000 0.000 0.280 59 L C -1.055 175.722 176.870 -0.156 0.000 1.004 59 L CA -1.218 53.464 54.840 -0.263 0.000 0.820 59 L CB 2.550 44.276 42.059 -0.554 0.000 1.247 59 L HN -0.062 nan 8.230 nan 0.000 0.416 60 V N 3.670 123.577 119.914 -0.011 0.000 2.275 60 V HA 0.269 4.389 4.120 -0.000 0.000 0.272 60 V C -0.525 175.641 176.094 0.121 0.000 1.028 60 V CA -0.605 61.729 62.300 0.056 0.000 0.810 60 V CB 0.393 32.258 31.823 0.070 0.000 1.043 60 V HN 0.397 nan 8.190 nan 0.000 0.453 61 Y N 2.682 123.114 120.300 0.220 0.000 2.411 61 Y HA 0.221 4.771 4.550 -0.000 0.000 0.333 61 Y C 1.380 177.335 175.900 0.091 0.000 1.186 61 Y CA 0.017 58.229 58.100 0.187 0.000 1.381 61 Y CB 0.951 39.526 38.460 0.190 0.000 1.273 61 Y HN 0.628 nan 8.280 nan 0.000 0.546 62 E N 0.268 120.591 120.200 0.204 0.000 2.505 62 E HA 0.133 4.483 4.350 -0.000 0.000 0.212 62 E C -0.418 176.240 176.600 0.098 0.000 0.825 62 E CA 0.298 56.763 56.400 0.108 0.000 1.333 62 E CB 0.777 30.494 29.700 0.029 0.000 1.319 62 E HN 0.543 nan 8.360 nan 0.000 0.658 63 S N 0.176 115.937 115.700 0.101 0.000 2.588 63 S HA 0.593 5.063 4.470 -0.000 0.000 0.269 63 S C -1.717 172.980 174.600 0.161 0.000 1.157 63 S CA -1.135 57.112 58.200 0.079 0.000 0.824 63 S CB 1.505 64.678 63.200 -0.045 0.000 1.126 63 S HN 0.307 nan 8.310 nan 0.000 0.464 64 W N 0.716 122.005 121.300 -0.018 0.000 3.127 64 W HA 0.820 5.480 4.660 0.000 0.000 0.330 64 W C -1.771 174.737 176.519 -0.019 0.000 1.187 64 W CA -0.805 56.525 57.345 -0.025 0.000 1.198 64 W CB 1.443 30.878 29.460 -0.041 0.000 1.408 64 W HN 1.052 nan 8.180 nan 0.000 0.529 65 K N 2.019 122.482 120.400 0.105 0.000 2.525 65 K HA 0.235 4.555 4.320 -0.000 0.000 0.254 65 K C -1.569 175.124 176.600 0.154 0.000 0.934 65 K CA -0.427 55.820 56.287 -0.067 0.000 0.802 65 K CB 3.115 35.551 32.500 -0.107 0.000 1.295 65 K HN 0.659 nan 8.250 nan 0.000 0.433 66 Q N 2.707 122.600 119.800 0.154 0.000 2.271 66 Q HA 0.247 4.587 4.340 -0.000 0.000 0.258 66 Q C -1.348 174.693 176.000 0.069 0.000 0.936 66 Q CA -0.402 55.496 55.803 0.158 0.000 0.909 66 Q CB 1.482 30.353 28.738 0.221 0.000 1.253 66 Q HN 0.539 nan 8.270 nan 0.000 0.440 67 E N 2.927 123.159 120.200 0.053 0.000 2.279 67 E HA 0.397 4.747 4.350 -0.000 0.000 0.252 67 E C -0.022 176.595 176.600 0.028 0.000 0.894 67 E CA -0.063 56.355 56.400 0.030 0.000 0.785 67 E CB 1.515 31.228 29.700 0.021 0.000 1.237 67 E HN 0.988 nan 8.360 nan 0.000 0.418 68 G N 2.631 111.446 108.800 0.024 0.000 2.561 68 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.289 68 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.289 68 G C 0.851 175.764 174.900 0.023 0.000 1.169 68 G CA 0.557 45.669 45.100 0.020 0.000 0.980 68 G HN 0.665 nan 8.290 nan 0.000 0.550 69 T N -0.930 113.634 114.554 0.016 0.000 3.223 69 T HA 0.527 4.877 4.350 -0.000 0.000 0.259 69 T C 0.514 175.221 174.700 0.013 0.000 1.015 69 T CA 0.613 62.720 62.100 0.011 0.000 0.908 69 T CB 0.201 69.071 68.868 0.003 0.000 1.054 69 T HN 0.509 nan 8.240 nan 0.000 0.567 70 K N 1.303 121.717 120.400 0.024 0.000 2.123 70 K HA 0.581 4.901 4.320 -0.000 0.000 0.259 70 K C -1.031 175.596 176.600 0.046 0.000 0.960 70 K CA -0.977 55.327 56.287 0.029 0.000 0.872 70 K CB 2.219 34.739 32.500 0.032 0.000 1.079 70 K HN 0.199 nan 8.250 nan 0.000 0.440 71 L N 3.507 124.760 121.223 0.049 0.000 2.325 71 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 71 L C -1.162 175.763 176.870 0.092 0.000 1.004 71 L CA -0.540 54.345 54.840 0.076 0.000 0.823 71 L CB 0.976 43.053 42.059 0.030 0.000 1.236 71 L HN 0.403 nan 8.230 nan 0.000 0.415 72 I N 6.651 127.289 120.570 0.114 0.000 2.339 72 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 72 I C -0.430 175.767 176.117 0.134 0.000 0.994 72 I CA -0.441 60.922 61.300 0.104 0.000 1.191 72 I CB 1.176 39.215 38.000 0.064 0.000 1.343 72 I HN 0.522 nan 8.210 nan 0.000 0.458 73 L N 5.832 127.152 121.223 0.162 0.000 2.346 73 L HA 0.625 4.965 4.340 -0.000 0.000 0.276 73 L C 0.022 176.945 176.870 0.088 0.000 1.006 73 L CA -0.297 54.665 54.840 0.203 0.000 0.817 73 L CB 2.242 44.490 42.059 0.315 0.000 1.272 73 L HN 0.530 nan 8.230 nan 0.000 0.421 74 T N 1.207 115.720 114.554 -0.068 0.000 2.893 74 T HA 0.851 5.201 4.350 -0.000 0.000 0.291 74 T C -0.016 174.352 174.700 -0.553 0.000 1.028 74 T CA -0.428 61.429 62.100 -0.405 0.000 0.995 74 T CB 2.278 71.027 68.868 -0.199 0.000 1.051 74 T HN 0.922 nan 8.240 nan 0.000 0.470 75 G N 1.731 109.932 108.800 -0.997 0.000 2.393 75 G HA2 0.487 4.447 3.960 -0.000 0.000 0.264 75 G HA3 0.487 4.447 3.960 -0.000 0.000 0.264 75 G C -2.096 172.607 174.900 -0.330 0.000 1.221 75 G CA -0.748 44.032 45.100 -0.533 0.000 0.912 75 G HN 0.504 nan 8.290 nan 0.000 0.483 76 K N 0.323 120.781 120.400 0.096 0.000 2.270 76 K HA 0.743 5.063 4.320 -0.000 0.000 0.255 76 K C -1.016 175.791 176.600 0.345 0.000 0.936 76 K CA -0.629 55.783 56.287 0.207 0.000 0.809 76 K CB 1.778 34.334 32.500 0.093 0.000 1.131 76 K HN 0.456 nan 8.250 nan 0.000 0.427 77 S N 3.114 118.973 115.700 0.266 0.000 2.478 77 S HA 0.568 5.038 4.470 -0.000 0.000 0.312 77 S C -0.327 174.281 174.600 0.013 0.000 1.094 77 S CA -0.759 57.469 58.200 0.046 0.000 1.081 77 S CB 0.340 63.502 63.200 -0.063 0.000 1.007 77 S HN 0.448 nan 8.310 nan 0.000 0.475 78 I N 4.013 124.569 120.570 -0.023 0.000 2.353 78 I HA 0.701 4.871 4.170 -0.000 0.000 0.293 78 I C 0.710 176.810 176.117 -0.028 0.000 0.992 78 I CA -0.277 61.014 61.300 -0.014 0.000 1.268 78 I CB 1.646 39.639 38.000 -0.013 0.000 1.387 78 I HN 0.805 nan 8.210 nan 0.000 0.478 79 G N 2.991 111.781 108.800 -0.016 0.000 2.443 79 G HA2 0.163 4.123 3.960 -0.000 0.000 0.303 79 G HA3 0.163 4.123 3.960 -0.000 0.000 0.303 79 G C -0.562 174.331 174.900 -0.011 0.000 1.613 79 G CA -0.932 44.157 45.100 -0.019 0.000 0.879 79 G HN 0.727 nan 8.290 nan 0.000 0.632 80 N N -0.608 118.086 118.700 -0.010 0.000 2.721 80 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 80 N C 1.463 176.971 175.510 -0.003 0.000 1.072 80 N CA 1.906 54.952 53.050 -0.006 0.000 0.710 80 N CB -0.630 37.853 38.487 -0.007 0.000 0.993 80 N HN 2.324 nan 8.380 nan 0.000 0.547 81 G N -1.411 107.388 108.800 -0.002 0.000 2.157 81 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.248 81 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.248 81 G C -0.215 174.687 174.900 0.003 0.000 0.979 81 G CA 0.564 45.664 45.100 0.001 0.000 0.650 81 G HN 0.514 nan 8.290 nan 0.000 0.529 82 Q N -0.499 119.303 119.800 0.004 0.000 2.433 82 Q HA 0.690 5.030 4.340 -0.000 0.000 0.279 82 Q C -1.109 174.898 176.000 0.012 0.000 1.105 82 Q CA -0.618 55.190 55.803 0.008 0.000 0.815 82 Q CB 2.228 30.972 28.738 0.010 0.000 1.403 82 Q HN 0.129 nan 8.270 nan 0.000 0.435 83 T N 1.894 116.459 114.554 0.018 0.000 2.930 83 T HA 0.553 4.903 4.350 -0.000 0.000 0.313 83 T C -0.602 174.120 174.700 0.037 0.000 1.019 83 T CA -0.301 61.815 62.100 0.027 0.000 1.004 83 T CB 0.216 69.098 68.868 0.024 0.000 0.987 83 T HN 0.333 nan 8.240 nan 0.000 0.456 84 I N 1.611 122.214 120.570 0.055 0.000 2.740 84 I HA 0.459 4.629 4.170 -0.000 0.000 0.303 84 I C 0.099 176.275 176.117 0.098 0.000 1.044 84 I CA -1.288 60.049 61.300 0.062 0.000 1.064 84 I CB 2.380 40.415 38.000 0.058 0.000 1.249 84 I HN 0.388 nan 8.210 nan 0.000 0.433 85 E N 3.693 123.933 120.200 0.066 0.000 2.384 85 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 85 E C -1.361 175.308 176.600 0.115 0.000 1.012 85 E CA 0.107 56.532 56.400 0.041 0.000 0.901 85 E CB 0.506 30.201 29.700 -0.008 0.000 0.967 85 E HN 0.320 nan 8.360 nan 0.000 0.435 86 F N 1.980 121.935 119.950 0.009 0.000 2.577 86 F HA 0.764 5.291 4.527 -0.000 0.000 0.318 86 F C -1.448 174.376 175.800 0.039 0.000 1.065 86 F CA -1.263 56.747 58.000 0.016 0.000 0.929 86 F CB 1.328 40.330 39.000 0.003 0.000 1.237 86 F HN 0.088 nan 8.300 nan 0.000 0.468 87 V N 2.590 122.607 119.914 0.171 0.000 2.524 87 V HA 0.353 4.473 4.120 -0.000 0.000 0.297 87 V C -1.401 174.846 176.094 0.255 0.000 1.035 87 V CA -0.541 61.816 62.300 0.094 0.000 0.867 87 V CB 1.371 33.215 31.823 0.035 0.000 1.004 87 V HN 0.759 nan 8.190 nan 0.000 0.426 88 D N 2.552 123.152 120.400 0.334 0.000 2.256 88 D HA 0.710 5.350 4.640 -0.000 0.000 0.246 88 D C 0.106 176.518 176.300 0.186 0.000 1.042 88 D CA -0.049 54.122 54.000 0.285 0.000 0.841 88 D CB 2.398 43.421 40.800 0.371 0.000 1.223 88 D HN 0.499 nan 8.370 nan 0.000 0.470 92 I N 2.703 123.258 120.570 -0.026 0.000 2.322 92 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 92 I C 1.663 177.753 176.117 -0.046 0.000 1.060 92 I CA -0.277 60.991 61.300 -0.053 0.000 1.309 92 I CB 0.904 38.866 38.000 -0.064 0.000 1.415 92 I HN 0.089 nan 8.210 nan 0.000 0.492 93 K N 5.343 125.711 120.400 -0.053 0.000 2.202 93 K HA 0.186 4.506 4.320 -0.000 0.000 0.201 93 K C 0.730 177.304 176.600 -0.044 0.000 1.051 93 K CA 0.550 56.812 56.287 -0.042 0.000 0.977 93 K CB 0.440 32.916 32.500 -0.040 0.000 0.792 93 K HN 0.527 nan 8.250 nan 0.000 0.469 94 R N 0.348 120.810 120.500 -0.063 0.000 2.604 94 R HA 0.302 4.642 4.340 -0.000 0.000 0.270 94 R C -2.149 174.095 176.300 -0.094 0.000 1.052 94 R CA -0.595 55.470 56.100 -0.058 0.000 0.902 94 R CB 1.230 31.503 30.300 -0.044 0.000 1.233 94 R HN -0.032 nan 8.270 nan 0.000 0.455 95 L N 3.420 124.601 121.223 -0.070 0.000 2.491 95 L HA 0.540 4.880 4.340 -0.000 0.000 0.267 95 L C -1.154 175.713 176.870 -0.004 0.000 0.971 95 L CA 0.124 54.912 54.840 -0.086 0.000 0.857 95 L CB 1.912 43.912 42.059 -0.097 0.000 1.226 95 L HN 0.886 nan 8.230 nan 0.000 0.408 96 T N 0.995 115.578 114.554 0.049 0.000 2.773 96 T HA 0.749 5.099 4.350 -0.000 0.000 0.278 96 T C 1.011 175.808 174.700 0.161 0.000 1.011 96 T CA -0.135 62.016 62.100 0.085 0.000 1.014 96 T CB 1.170 70.079 68.868 0.068 0.000 1.293 96 T HN 0.629 nan 8.240 nan 0.000 0.554 97 A N 0.108 122.997 122.820 0.115 0.000 2.019 97 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 97 A C 1.636 179.291 177.584 0.119 0.000 1.164 97 A CA 1.805 53.903 52.037 0.101 0.000 0.644 97 A CB -0.845 18.183 19.000 0.048 0.000 0.805 97 A HN 0.828 nan 8.150 nan 0.000 0.449 98 D N -1.445 119.046 120.400 0.151 0.000 2.454 98 D HA 0.114 4.754 4.640 -0.000 0.000 0.219 98 D C 0.499 176.993 176.300 0.323 0.000 1.081 98 D CA 0.983 55.074 54.000 0.151 0.000 0.867 98 D CB 0.327 41.182 40.800 0.092 0.000 1.054 98 D HN 0.483 nan 8.370 nan 0.000 0.500 99 S N 0.267 116.176 115.700 0.348 0.000 2.568 99 S HA 0.675 5.145 4.470 -0.000 0.000 0.293 99 S C -1.030 173.579 174.600 0.015 0.000 1.089 99 S CA -0.899 57.477 58.200 0.292 0.000 0.945 99 S CB 2.691 65.965 63.200 0.123 0.000 1.077 99 S HN 0.004 nan 8.310 nan 0.000 0.485 100 L N 2.205 123.289 121.223 -0.232 0.000 2.439 100 L HA 0.733 5.073 4.340 -0.000 0.000 0.270 100 L C -1.661 175.099 176.870 -0.184 0.000 0.972 100 L CA -0.479 54.036 54.840 -0.542 0.000 0.836 100 L CB 1.768 42.990 42.059 -1.395 0.000 1.255 100 L HN 0.692 nan 8.230 nan 0.000 0.404 101 V N 6.330 126.154 119.914 -0.150 0.000 2.409 101 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 101 V C -0.109 175.931 176.094 -0.089 0.000 1.020 101 V CA -0.482 61.759 62.300 -0.098 0.000 0.848 101 V CB 1.574 33.352 31.823 -0.074 0.000 0.990 101 V HN 0.639 nan 8.190 nan 0.000 0.430 102 L N 3.359 124.539 121.223 -0.071 0.000 2.333 102 L HA 0.683 5.023 4.340 -0.000 0.000 0.269 102 L C -0.777 176.068 176.870 -0.042 0.000 1.010 102 L CA -0.640 54.175 54.840 -0.042 0.000 0.818 102 L CB 2.265 44.330 42.059 0.009 0.000 1.306 102 L HN 0.624 nan 8.230 nan 0.000 0.430 103 D N 0.721 121.107 120.400 -0.024 0.000 2.391 103 D HA 0.237 4.877 4.640 -0.000 0.000 0.245 103 D C -0.832 175.467 176.300 -0.002 0.000 1.069 103 D CA -0.338 53.651 54.000 -0.019 0.000 0.831 103 D CB 1.135 41.925 40.800 -0.016 0.000 1.204 103 D HN 0.333 nan 8.370 nan 0.000 0.503 104 N N 3.304 122.003 118.700 -0.002 0.000 2.696 104 N HA 0.121 4.861 4.740 -0.000 0.000 0.246 104 N C -0.786 174.727 175.510 0.005 0.000 1.057 104 N CA -0.293 52.763 53.050 0.011 0.000 0.867 104 N CB 0.408 38.907 38.487 0.019 0.000 1.141 104 N HN 0.372 nan 8.380 nan 0.000 0.517 105 Q N 0.790 120.594 119.800 0.007 0.000 2.457 105 Q HA -0.182 4.158 4.340 -0.000 0.000 0.283 105 Q C 0.511 176.509 176.000 -0.002 0.000 1.234 105 Q CA 1.453 57.259 55.803 0.004 0.000 0.877 105 Q CB -2.079 26.663 28.738 0.006 0.000 1.250 105 Q HN 1.099 nan 8.270 nan 0.000 0.481 109 I N 3.130 123.608 120.570 -0.153 0.000 2.382 109 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 109 I C -0.387 175.505 176.117 -0.375 0.000 1.002 109 I CA -0.881 60.242 61.300 -0.295 0.000 1.135 109 I CB 1.574 39.375 38.000 -0.332 0.000 1.288 109 I HN 0.187 nan 8.210 nan 0.000 0.448 110 R N 4.725 125.015 120.500 -0.350 0.000 2.246 110 R HA 0.499 4.839 4.340 -0.000 0.000 0.332 110 R C -1.168 174.987 176.300 -0.241 0.000 0.974 110 R CA -0.801 55.162 56.100 -0.229 0.000 0.837 110 R CB 0.842 31.076 30.300 -0.109 0.000 1.145 110 R HN 0.345 nan 8.270 nan 0.000 0.467 111 Y N 0.349 120.653 120.300 0.007 0.000 2.387 111 Y HA 0.693 5.243 4.550 -0.000 0.000 0.330 111 Y C 0.742 176.780 175.900 0.229 0.000 1.133 111 Y CA -0.957 57.212 58.100 0.116 0.000 1.152 111 Y CB 1.866 40.416 38.460 0.151 0.000 1.215 111 Y HN 0.769 nan 8.280 nan 0.000 0.466 112 A N 3.134 126.208 122.820 0.423 0.000 2.324 112 A HA 0.500 4.820 4.320 -0.000 0.000 0.330 112 A C -0.515 177.225 177.584 0.261 0.000 1.165 112 A CA -1.021 51.199 52.037 0.305 0.000 0.813 112 A CB 0.766 19.856 19.000 0.151 0.000 1.197 112 A HN 0.745 nan 8.150 nan 0.000 0.484 113 K N 1.214 121.643 120.400 0.049 0.000 2.298 113 K HA 0.227 4.547 4.320 -0.000 0.000 0.280 113 K C -0.151 176.295 176.600 -0.256 0.000 1.032 113 K CA -0.033 55.974 56.287 -0.468 0.000 0.958 113 K CB 0.464 32.540 32.500 -0.708 0.000 0.978 113 K HN 0.828 nan 8.250 nan 0.000 0.472 114 Q N 2.199 121.818 119.800 -0.302 0.000 2.353 114 Q HA 0.358 4.698 4.340 -0.000 0.000 0.268 114 Q C -0.777 175.107 176.000 -0.193 0.000 1.045 114 Q CA -0.783 54.915 55.803 -0.175 0.000 0.811 114 Q CB 1.510 30.180 28.738 -0.114 0.000 1.305 114 Q HN 0.584 nan 8.270 nan 0.000 0.447 115 K N 0.000 120.321 120.400 -0.131 0.000 2.780 115 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 115 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 115 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543