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 3f40_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTQITTRDLV LEFIHALNTE NFPAAKKRLN ENFTFNGPXG HREGSERYXN DATA SEQUENCE DXEKXKFKYV VHKXFEEGND VCLIYDINXN GKTIAASGLY HLEKGEITSL DATA SEQUENCE HVYFDPRPLF E 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.599 176.600 -0.002 0.000 0.988 2 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 2 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 3 T N -0.705 113.847 114.554 -0.002 0.000 2.912 3 T HA 0.385 4.732 4.350 -0.005 0.000 0.280 3 T C -0.074 174.624 174.700 -0.004 0.000 0.989 3 T CA -0.636 61.462 62.100 -0.004 0.000 0.995 3 T CB 1.666 70.532 68.868 -0.003 0.000 1.077 3 T HN -0.006 nan 8.240 nan 0.000 0.531 4 Q N 0.820 120.617 119.800 -0.006 0.000 2.798 4 Q HA 0.444 4.781 4.340 -0.005 0.000 0.250 4 Q C -1.116 174.879 176.000 -0.008 0.000 1.006 4 Q CA -0.180 55.619 55.803 -0.007 0.000 0.759 4 Q CB 0.700 29.433 28.738 -0.008 0.000 1.201 4 Q HN 0.606 nan 8.270 nan 0.000 0.486 5 I N 1.881 122.447 120.570 -0.007 0.000 2.382 5 I HA 0.232 4.398 4.170 -0.005 0.000 0.285 5 I C 0.757 176.870 176.117 -0.008 0.000 1.007 5 I CA -0.524 60.772 61.300 -0.007 0.000 1.142 5 I CB 1.647 39.645 38.000 -0.004 0.000 1.289 5 I HN 0.365 nan 8.210 nan 0.000 0.453 6 T N 0.346 114.894 114.554 -0.010 0.000 2.810 6 T HA 0.209 4.556 4.350 -0.005 0.000 0.277 6 T C 1.231 175.923 174.700 -0.013 0.000 0.973 6 T CA -0.425 61.668 62.100 -0.011 0.000 0.949 6 T CB 1.222 70.084 68.868 -0.011 0.000 1.075 6 T HN 0.525 nan 8.240 nan 0.000 0.537 7 T N 0.359 114.905 114.554 -0.014 0.000 2.635 7 T HA -0.173 4.174 4.350 -0.005 0.000 0.267 7 T C 2.296 176.985 174.700 -0.020 0.000 1.040 7 T CA 1.694 63.783 62.100 -0.018 0.000 1.156 7 T CB -0.457 68.400 68.868 -0.018 0.000 0.863 7 T HN 0.532 nan 8.240 nan 0.000 0.430 8 R N 1.385 121.875 120.500 -0.017 0.000 2.094 8 R HA -0.153 4.184 4.340 -0.005 0.000 0.239 8 R C 2.138 178.421 176.300 -0.028 0.000 1.137 8 R CA 2.181 58.268 56.100 -0.022 0.000 0.943 8 R CB -1.418 28.870 30.300 -0.020 0.000 0.850 8 R HN 0.588 nan 8.270 nan 0.000 0.433 9 D N 0.338 120.724 120.400 -0.022 0.000 2.123 9 D HA -0.134 4.503 4.640 -0.005 0.000 0.196 9 D C 2.042 178.336 176.300 -0.010 0.000 0.992 9 D CA 1.388 55.376 54.000 -0.019 0.000 0.833 9 D CB -0.432 40.358 40.800 -0.017 0.000 0.954 9 D HN 0.222 nan 8.370 nan 0.000 0.455 10 L N 1.232 122.449 121.223 -0.010 0.000 2.012 10 L HA -0.159 4.178 4.340 -0.005 0.000 0.210 10 L C 2.350 179.223 176.870 0.005 0.000 1.073 10 L CA 1.372 56.212 54.840 0.000 0.000 0.748 10 L CB -0.731 41.321 42.059 -0.011 0.000 0.891 10 L HN -0.074 nan 8.230 nan 0.000 0.431 11 V N 0.074 119.962 119.914 -0.043 0.000 2.358 11 V HA -0.285 3.831 4.120 -0.005 0.000 0.246 11 V C 2.713 178.781 176.094 -0.044 0.000 1.047 11 V CA 1.404 63.639 62.300 -0.109 0.000 1.035 11 V CB -0.366 31.313 31.823 -0.240 0.000 0.658 11 V HN 0.385 nan 8.190 nan 0.000 0.452 12 L N -0.354 120.850 121.223 -0.032 0.000 2.093 12 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 12 L C 2.567 179.459 176.870 0.037 0.000 1.085 12 L CA 1.536 56.371 54.840 -0.008 0.000 0.755 12 L CB -0.605 41.441 42.059 -0.023 0.000 0.904 12 L HN 0.409 nan 8.230 nan 0.000 0.435 13 E N -0.313 119.916 120.200 0.048 0.000 2.110 13 E HA -0.246 4.101 4.350 -0.005 0.000 0.193 13 E C 2.003 178.676 176.600 0.121 0.000 0.988 13 E CA 1.221 57.671 56.400 0.083 0.000 0.804 13 E CB -0.141 29.599 29.700 0.066 0.000 0.745 13 E HN 0.346 nan 8.360 nan 0.000 0.458 14 F N 1.644 121.577 119.950 -0.028 0.000 2.102 14 F HA -0.218 4.306 4.527 -0.005 0.000 0.298 14 F C 1.967 177.742 175.800 -0.042 0.000 1.105 14 F CA 1.150 59.130 58.000 -0.033 0.000 1.239 14 F CB -0.036 38.934 39.000 -0.050 0.000 0.991 14 F HN -0.065 nan 8.300 nan 0.000 0.474 15 I N 0.053 120.567 120.570 -0.093 0.000 2.226 15 I HA -0.285 3.882 4.170 -0.005 0.000 0.245 15 I C 2.425 178.471 176.117 -0.119 0.000 1.100 15 I CA 1.802 62.979 61.300 -0.205 0.000 1.374 15 I CB -1.806 36.151 38.000 -0.072 0.000 1.057 15 I HN 0.277 nan 8.210 nan 0.000 0.413 16 H N 1.481 120.483 119.070 -0.112 0.000 2.353 16 H HA -0.061 4.492 4.556 -0.005 0.000 0.300 16 H C 2.185 177.430 175.328 -0.138 0.000 1.090 16 H CA 1.904 57.897 56.048 -0.092 0.000 1.327 16 H CB 0.103 29.827 29.762 -0.062 0.000 1.383 16 H HN 0.254 nan 8.280 nan 0.000 0.508 17 A N 0.590 123.288 122.820 -0.203 0.000 1.877 17 A HA -0.122 4.195 4.320 -0.005 0.000 0.216 17 A C 2.552 179.883 177.584 -0.422 0.000 1.186 17 A CA 1.629 53.485 52.037 -0.301 0.000 0.620 17 A CB -0.922 17.969 19.000 -0.181 0.000 0.822 17 A HN 0.475 nan 8.150 nan 0.000 0.443 18 L N -0.433 120.547 121.223 -0.405 0.000 2.046 18 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 18 L C 2.251 178.994 176.870 -0.211 0.000 1.077 18 L CA 1.257 55.916 54.840 -0.301 0.000 0.747 18 L CB -0.664 41.268 42.059 -0.212 0.000 0.896 18 L HN 0.346 nan 8.230 nan 0.000 0.432 19 N N -0.357 118.240 118.700 -0.171 0.000 2.223 19 N HA -0.123 4.614 4.740 -0.005 0.000 0.185 19 N C 1.629 177.005 175.510 -0.224 0.000 1.016 19 N CA 1.773 54.754 53.050 -0.115 0.000 0.863 19 N CB -0.265 38.185 38.487 -0.061 0.000 0.983 19 N HN 0.424 nan 8.380 nan 0.000 0.429 20 T N -1.935 112.391 114.554 -0.380 0.000 3.206 20 T HA 0.210 4.557 4.350 -0.005 0.000 0.253 20 T C 0.081 174.545 174.700 -0.393 0.000 1.042 20 T CA -0.290 61.589 62.100 -0.369 0.000 0.931 20 T CB -0.185 68.404 68.868 -0.466 0.000 1.029 20 T HN 0.158 nan 8.240 nan 0.000 0.564 21 E N 0.903 120.791 120.200 -0.519 0.000 2.440 21 E HA -0.198 4.149 4.350 -0.005 0.000 0.246 21 E C -0.346 175.667 176.600 -0.978 0.000 1.165 21 E CA 0.124 55.998 56.400 -0.876 0.000 0.726 21 E CB -1.453 28.045 29.700 -0.337 0.000 1.271 21 E HN 0.491 nan 8.360 nan 0.000 0.397 22 N N 0.304 118.528 118.700 -0.794 0.000 3.083 22 N HA 0.128 4.864 4.740 -0.005 0.000 0.260 22 N C 0.171 175.414 175.510 -0.445 0.000 1.163 22 N CA -0.179 52.576 53.050 -0.491 0.000 1.060 22 N CB -0.052 38.261 38.487 -0.290 0.000 1.345 22 N HN 0.040 nan 8.380 nan 0.000 0.515 23 F N 1.670 121.570 119.950 -0.083 0.000 2.206 23 F HA 0.139 4.662 4.527 -0.007 0.000 0.298 23 F C -0.483 175.294 175.800 -0.038 0.000 1.090 23 F CA 0.236 58.190 58.000 -0.077 0.000 1.323 23 F CB -1.248 37.697 39.000 -0.092 0.000 1.028 23 F HN 0.361 nan 8.300 nan 0.000 0.492 24 P HA -0.120 nan 4.420 nan 0.000 0.217 24 P C 1.541 178.868 177.300 0.045 0.000 1.150 24 P CA 1.972 65.109 63.100 0.062 0.000 0.832 24 P CB -0.121 31.601 31.700 0.037 0.000 0.787 25 A N 0.128 122.953 122.820 0.008 0.000 1.898 25 A HA -0.082 4.234 4.320 -0.005 0.000 0.216 25 A C 2.311 179.931 177.584 0.061 0.000 1.181 25 A CA 1.979 54.026 52.037 0.015 0.000 0.620 25 A CB -1.585 17.403 19.000 -0.020 0.000 0.819 25 A HN 0.179 nan 8.150 nan 0.000 0.442 26 A N -0.190 122.658 122.820 0.048 0.000 1.902 26 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 26 A C 2.127 179.899 177.584 0.313 0.000 1.181 26 A CA 2.028 54.157 52.037 0.154 0.000 0.623 26 A CB -0.472 18.495 19.000 -0.056 0.000 0.818 26 A HN 0.540 nan 8.150 nan 0.000 0.443 27 K N -0.077 120.440 120.400 0.194 0.000 2.147 27 K HA -0.141 4.176 4.320 -0.005 0.000 0.205 27 K C 1.863 178.518 176.600 0.092 0.000 1.049 27 K CA 1.543 57.919 56.287 0.148 0.000 0.936 27 K CB -0.141 32.424 32.500 0.107 0.000 0.722 27 K HN 0.452 nan 8.250 nan 0.000 0.446 28 K N -0.153 120.300 120.400 0.089 0.000 2.209 28 K HA -0.118 4.199 4.320 -0.005 0.000 0.204 28 K C 1.852 178.479 176.600 0.046 0.000 1.048 28 K CA 1.029 57.351 56.287 0.058 0.000 0.940 28 K CB 0.073 32.603 32.500 0.051 0.000 0.729 28 K HN -0.017 nan 8.250 nan 0.000 0.451 29 R N 0.233 120.773 120.500 0.066 0.000 2.299 29 R HA 0.170 4.507 4.340 -0.005 0.000 0.197 29 R C 0.142 176.386 176.300 -0.092 0.000 0.971 29 R CA 0.286 56.396 56.100 0.017 0.000 1.030 29 R CB 0.150 30.503 30.300 0.088 0.000 0.932 29 R HN 0.035 nan 8.270 nan 0.000 0.477 30 L N 0.755 121.912 121.223 -0.110 0.000 2.322 30 L HA 0.294 4.631 4.340 -0.005 0.000 0.279 30 L C 0.262 177.116 176.870 -0.027 0.000 1.036 30 L CA -0.857 53.876 54.840 -0.178 0.000 0.807 30 L CB 1.284 43.120 42.059 -0.372 0.000 1.226 30 L HN 0.179 nan 8.230 nan 0.000 0.433 31 N N 1.996 120.725 118.700 0.050 0.000 2.441 31 N HA -0.068 4.668 4.740 -0.005 0.000 0.251 31 N C 1.024 176.601 175.510 0.112 0.000 1.242 31 N CA -0.011 53.093 53.050 0.089 0.000 0.898 31 N CB 1.132 39.690 38.487 0.119 0.000 1.100 31 N HN 0.836 nan 8.380 nan 0.000 0.443 32 E N 2.445 122.697 120.200 0.087 0.000 2.209 32 E HA -0.223 4.124 4.350 -0.005 0.000 0.196 32 E C 0.114 176.786 176.600 0.119 0.000 0.993 32 E CA 1.487 57.941 56.400 0.090 0.000 0.819 32 E CB -0.283 29.456 29.700 0.065 0.000 0.745 32 E HN 0.636 nan 8.360 nan 0.000 0.477 33 N N 0.218 118.991 118.700 0.122 0.000 2.320 33 N HA 0.135 4.871 4.740 -0.005 0.000 0.237 33 N C -0.815 174.777 175.510 0.138 0.000 1.129 33 N CA -0.536 52.582 53.050 0.113 0.000 0.854 33 N CB 0.122 38.654 38.487 0.076 0.000 1.083 33 N HN 0.127 nan 8.380 nan 0.000 0.504 34 F N 2.815 122.773 119.950 0.013 0.000 2.635 34 F HA -0.054 4.470 4.527 -0.005 0.000 0.379 34 F C 0.825 176.616 175.800 -0.016 0.000 1.094 34 F CA -0.159 57.833 58.000 -0.014 0.000 1.300 34 F CB 0.504 39.476 39.000 -0.046 0.000 1.035 34 F HN -0.033 nan 8.300 nan 0.000 0.581 35 T N 4.627 118.720 114.554 -0.768 0.000 2.885 35 T HA 0.554 4.901 4.350 -0.005 0.000 0.285 35 T C -1.085 172.922 174.700 -1.154 0.000 1.019 35 T CA -0.723 60.967 62.100 -0.685 0.000 1.010 35 T CB 1.545 70.262 68.868 -0.251 0.000 1.022 35 T HN 0.584 nan 8.240 nan 0.000 0.466 36 F N 2.054 121.555 119.950 -0.748 0.000 2.495 36 F HA 0.627 5.152 4.527 -0.004 0.000 0.327 36 F C -0.784 174.859 175.800 -0.263 0.000 1.103 36 F CA -0.982 56.715 58.000 -0.505 0.000 0.949 36 F CB 1.641 40.559 39.000 -0.136 0.000 1.142 36 F HN 0.651 nan 8.300 nan 0.000 0.457 37 N N 3.549 121.468 118.700 -1.303 0.000 2.352 37 N HA 0.602 5.339 4.740 -0.005 0.000 0.291 37 N C -0.860 173.885 175.510 -1.276 0.000 1.040 37 N CA -0.581 51.860 53.050 -1.015 0.000 0.864 37 N CB 2.197 40.228 38.487 -0.760 0.000 1.440 37 N HN 0.896 nan 8.380 nan 0.000 0.483 38 G N 1.471 109.799 108.800 -0.787 0.000 2.766 38 G HA2 0.625 4.582 3.960 -0.005 0.000 0.288 38 G HA3 0.625 4.582 3.960 -0.005 0.000 0.288 38 G C -2.835 171.935 174.900 -0.217 0.000 1.408 38 G CA -0.834 44.028 45.100 -0.396 0.000 0.852 38 G HN 0.192 nan 8.290 nan 0.000 0.487 42 H N 0.111 119.254 119.070 0.121 0.000 2.717 42 H HA 0.841 5.394 4.556 -0.005 0.000 0.366 42 H C -0.574 174.864 175.328 0.182 0.000 1.132 42 H CA -0.803 55.305 56.048 0.100 0.000 1.180 42 H CB 1.556 31.306 29.762 -0.019 0.000 1.678 42 H HN 0.428 nan 8.280 nan 0.000 0.537 43 R N 2.876 123.137 120.500 -0.398 0.000 2.621 43 R HA 0.273 4.609 4.340 -0.005 0.000 0.292 43 R C -1.031 174.967 176.300 -0.504 0.000 0.969 43 R CA -1.022 54.897 56.100 -0.303 0.000 0.887 43 R CB 1.672 32.034 30.300 0.104 0.000 1.180 43 R HN 0.786 nan 8.270 nan 0.000 0.450 44 E N 0.685 120.714 120.200 -0.285 0.000 2.145 44 E HA 0.557 4.904 4.350 -0.005 0.000 0.270 44 E C -0.478 176.144 176.600 0.037 0.000 0.906 44 E CA -0.118 56.222 56.400 -0.101 0.000 0.761 44 E CB 1.347 31.050 29.700 0.006 0.000 1.116 44 E HN 0.782 nan 8.360 nan 0.000 0.408 45 G N 2.760 111.625 108.800 0.107 0.000 2.784 45 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.686 45 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.686 45 G C 0.589 175.651 174.900 0.270 0.000 1.156 45 G CA -0.170 45.030 45.100 0.167 0.000 0.757 45 G HN 0.897 nan 8.290 nan 0.000 0.642 46 S N -0.564 115.282 115.700 0.243 0.000 2.399 46 S HA -0.102 4.365 4.470 -0.005 0.000 0.231 46 S C 2.025 176.721 174.600 0.161 0.000 1.022 46 S CA 1.967 60.281 58.200 0.190 0.000 0.983 46 S CB -0.061 63.182 63.200 0.073 0.000 0.803 46 S HN 1.626 nan 8.310 nan 0.000 0.480 47 E N 1.912 122.182 120.200 0.117 0.000 2.051 47 E HA -0.142 4.204 4.350 -0.005 0.000 0.192 47 E C 2.223 178.858 176.600 0.059 0.000 0.991 47 E CA 1.476 57.918 56.400 0.071 0.000 0.799 47 E CB -0.633 29.097 29.700 0.050 0.000 0.748 47 E HN 0.710 nan 8.360 nan 0.000 0.449 48 R N -0.506 120.044 120.500 0.082 0.000 2.075 48 R HA -0.008 4.328 4.340 -0.005 0.000 0.232 48 R C 1.250 177.584 176.300 0.057 0.000 1.126 48 R CA 1.483 57.614 56.100 0.053 0.000 0.963 48 R CB -1.303 29.032 30.300 0.059 0.000 0.858 48 R HN 0.525 nan 8.270 nan 0.000 0.435 58 F N 2.123 122.033 119.950 -0.067 0.000 2.518 58 F HA 0.224 4.748 4.527 -0.005 0.000 0.359 58 F C 1.016 176.665 175.800 -0.251 0.000 1.118 58 F CA -0.234 57.633 58.000 -0.222 0.000 1.287 58 F CB 0.352 39.162 39.000 -0.317 0.000 1.132 58 F HN -0.167 nan 8.300 nan 0.000 0.587 59 K N 2.841 123.109 120.400 -0.220 0.000 2.259 59 K HA 0.486 4.803 4.320 -0.005 0.000 0.249 59 K C -1.515 174.788 176.600 -0.495 0.000 0.942 59 K CA -0.792 55.373 56.287 -0.203 0.000 0.816 59 K CB 2.167 34.614 32.500 -0.088 0.000 1.155 59 K HN 0.459 nan 8.250 nan 0.000 0.428 60 Y N -0.537 119.718 120.300 -0.076 0.000 2.425 60 Y HA 0.390 4.937 4.550 -0.006 0.000 0.344 60 Y C -0.206 175.661 175.900 -0.055 0.000 0.969 60 Y CA -1.062 56.972 58.100 -0.110 0.000 1.052 60 Y CB 2.036 40.443 38.460 -0.089 0.000 1.215 60 Y HN 0.067 nan 8.280 nan 0.000 0.451 61 V N 4.332 124.276 119.914 0.050 0.000 2.350 61 V HA 0.348 4.465 4.120 -0.005 0.000 0.285 61 V C -0.538 175.477 176.094 -0.131 0.000 1.014 61 V CA -0.942 61.324 62.300 -0.056 0.000 0.831 61 V CB 1.418 33.158 31.823 -0.140 0.000 1.000 61 V HN 0.567 nan 8.190 nan 0.000 0.433 62 V N 5.215 125.102 119.914 -0.044 0.000 2.432 62 V HA 0.228 4.344 4.120 -0.005 0.000 0.271 62 V C 0.766 176.774 176.094 -0.144 0.000 1.046 62 V CA 0.063 62.369 62.300 0.011 0.000 0.945 62 V CB 0.626 32.498 31.823 0.082 0.000 0.992 62 V HN 0.960 nan 8.190 nan 0.000 0.471 63 H N 2.586 121.732 119.070 0.127 0.000 2.476 63 H HA 0.309 4.862 4.556 -0.005 0.000 0.292 63 H C 0.604 175.944 175.328 0.020 0.000 1.019 63 H CA 0.443 56.536 56.048 0.074 0.000 1.330 63 H CB 0.605 30.422 29.762 0.091 0.000 1.451 63 H HN 0.498 nan 8.280 nan 0.000 0.535 67 E N 0.369 120.698 120.200 0.214 0.000 2.321 67 E HA 0.665 5.012 4.350 -0.005 0.000 0.278 67 E C -1.783 174.878 176.600 0.102 0.000 0.902 67 E CA -1.032 55.445 56.400 0.127 0.000 0.758 67 E CB 3.154 32.896 29.700 0.069 0.000 1.213 67 E HN 0.404 nan 8.360 nan 0.000 0.426 68 E N 1.963 122.210 120.200 0.078 0.000 2.642 68 E HA 0.379 4.725 4.350 -0.005 0.000 0.284 68 E C 0.297 176.922 176.600 0.043 0.000 1.039 68 E CA 0.659 57.092 56.400 0.055 0.000 0.777 68 E CB 0.776 30.504 29.700 0.048 0.000 1.473 68 E HN 0.935 nan 8.360 nan 0.000 0.388 69 G N 4.577 113.395 108.800 0.030 0.000 2.574 69 G HA2 -0.416 3.541 3.960 -0.005 0.000 0.301 69 G HA3 -0.416 3.541 3.960 -0.005 0.000 0.301 69 G C 0.508 175.405 174.900 -0.005 0.000 1.166 69 G CA 0.513 45.622 45.100 0.015 0.000 0.971 69 G HN 0.761 nan 8.290 nan 0.000 0.542 70 N N 2.018 120.699 118.700 -0.031 0.000 2.276 70 N HA 0.273 5.010 4.740 -0.005 0.000 0.212 70 N C -0.492 174.933 175.510 -0.142 0.000 1.127 70 N CA 0.660 53.631 53.050 -0.131 0.000 0.834 70 N CB 0.344 38.687 38.487 -0.241 0.000 1.014 70 N HN 0.551 nan 8.380 nan 0.000 0.491 71 D N 0.079 120.490 120.400 0.017 0.000 2.248 71 D HA 0.359 4.995 4.640 -0.005 0.000 0.246 71 D C -0.677 175.688 176.300 0.108 0.000 1.027 71 D CA -0.466 53.594 54.000 0.100 0.000 0.853 71 D CB 2.966 43.855 40.800 0.148 0.000 1.243 71 D HN -0.187 nan 8.370 nan 0.000 0.462 72 V N 1.310 121.321 119.914 0.162 0.000 2.540 72 V HA 0.254 4.371 4.120 -0.005 0.000 0.302 72 V C -0.271 175.981 176.094 0.263 0.000 1.035 72 V CA -0.776 61.631 62.300 0.179 0.000 0.873 72 V CB 2.137 34.029 31.823 0.115 0.000 0.992 72 V HN 0.729 nan 8.190 nan 0.000 0.428 73 C N 7.160 126.609 119.300 0.248 0.000 2.322 73 C HA 0.754 5.211 4.460 -0.005 0.000 0.324 73 C C -0.487 174.659 174.990 0.259 0.000 1.284 73 C CA -0.524 58.645 59.018 0.253 0.000 1.606 73 C CB -0.447 27.386 27.740 0.155 0.000 2.251 73 C HN 0.855 nan 8.230 nan 0.000 0.502 74 L N 6.970 128.268 121.223 0.126 0.000 2.329 74 L HA 0.598 4.935 4.340 -0.005 0.000 0.279 74 L C -0.394 176.384 176.870 -0.153 0.000 1.014 74 L CA -0.673 54.120 54.840 -0.079 0.000 0.814 74 L CB 1.481 43.321 42.059 -0.365 0.000 1.257 74 L HN 0.467 nan 8.230 nan 0.000 0.424 75 I N 4.199 124.791 120.570 0.036 0.000 2.307 75 I HA 0.346 4.513 4.170 -0.005 0.000 0.289 75 I C -0.661 175.614 176.117 0.263 0.000 1.021 75 I CA -0.417 60.981 61.300 0.163 0.000 1.224 75 I CB 0.595 38.751 38.000 0.261 0.000 1.376 75 I HN 0.400 nan 8.210 nan 0.000 0.470 76 Y N 3.149 123.611 120.300 0.270 0.000 2.597 76 Y HA 0.603 5.150 4.550 -0.005 0.000 0.340 76 Y C -1.016 175.000 175.900 0.194 0.000 1.097 76 Y CA -2.583 55.642 58.100 0.207 0.000 1.037 76 Y CB 0.354 38.949 38.460 0.223 0.000 1.305 76 Y HN 0.329 nan 8.280 nan 0.000 0.463 77 D N 2.518 123.075 120.400 0.263 0.000 2.225 77 D HA 0.505 5.142 4.640 -0.005 0.000 0.248 77 D C -0.332 175.882 176.300 -0.144 0.000 1.096 77 D CA 0.093 54.148 54.000 0.092 0.000 0.863 77 D CB 1.705 42.587 40.800 0.137 0.000 1.156 77 D HN 0.564 nan 8.370 nan 0.000 0.450 78 I N 2.228 122.610 120.570 -0.313 0.000 2.389 78 I HA 0.202 4.369 4.170 -0.005 0.000 0.288 78 I C 0.603 176.424 176.117 -0.494 0.000 0.999 78 I CA -0.878 60.062 61.300 -0.599 0.000 1.129 78 I CB 1.330 38.838 38.000 -0.819 0.000 1.288 78 I HN 0.154 nan 8.210 nan 0.000 0.444 82 G N 0.529 109.304 108.800 -0.042 0.000 2.194 82 G HA2 -0.282 3.674 3.960 -0.005 0.000 0.236 82 G HA3 -0.282 3.674 3.960 -0.005 0.000 0.236 82 G C -0.192 174.674 174.900 -0.057 0.000 0.987 82 G CA -0.169 44.904 45.100 -0.044 0.000 0.635 82 G HN 0.210 nan 8.290 nan 0.000 0.520 83 K N 1.503 121.854 120.400 -0.082 0.000 2.240 83 K HA 0.539 4.856 4.320 -0.005 0.000 0.271 83 K C -0.521 175.997 176.600 -0.136 0.000 1.018 83 K CA -0.307 55.926 56.287 -0.089 0.000 0.874 83 K CB 1.536 33.986 32.500 -0.083 0.000 1.098 83 K HN 0.074 nan 8.250 nan 0.000 0.458 84 T N 4.205 118.697 114.554 -0.104 0.000 2.743 84 T HA 0.352 4.698 4.350 -0.005 0.000 0.293 84 T C 0.011 174.643 174.700 -0.114 0.000 0.945 84 T CA -0.381 61.647 62.100 -0.120 0.000 1.030 84 T CB 0.308 69.136 68.868 -0.066 0.000 0.912 84 T HN 0.282 nan 8.240 nan 0.000 0.483 85 I N 2.714 123.172 120.570 -0.187 0.000 2.465 85 I HA 0.478 4.645 4.170 -0.005 0.000 0.291 85 I C 0.385 176.435 176.117 -0.112 0.000 1.014 85 I CA -1.143 60.052 61.300 -0.175 0.000 1.093 85 I CB 1.514 39.279 38.000 -0.392 0.000 1.267 85 I HN 0.616 nan 8.210 nan 0.000 0.431 86 A N 5.312 128.143 122.820 0.018 0.000 2.362 86 A HA 0.776 5.093 4.320 -0.005 0.000 0.276 86 A C 0.069 177.766 177.584 0.188 0.000 1.153 86 A CA -0.124 51.984 52.037 0.119 0.000 0.813 86 A CB 0.426 19.505 19.000 0.131 0.000 1.081 86 A HN 0.914 nan 8.150 nan 0.000 0.507 87 A N 1.745 124.742 122.820 0.295 0.000 2.532 87 A HA 0.836 5.153 4.320 -0.005 0.000 0.290 87 A C -0.243 177.639 177.584 0.498 0.000 1.143 87 A CA -0.233 52.071 52.037 0.445 0.000 0.728 87 A CB 1.400 20.675 19.000 0.458 0.000 1.317 87 A HN 1.445 nan 8.150 nan 0.000 0.414 88 S N -0.536 115.449 115.700 0.476 0.000 2.519 88 S HA 0.674 5.141 4.470 -0.005 0.000 0.309 88 S C -0.176 174.680 174.600 0.426 0.000 1.100 88 S CA 0.143 58.538 58.200 0.324 0.000 1.059 88 S CB 1.034 64.344 63.200 0.182 0.000 1.008 88 S HN 1.729 nan 8.310 nan 0.000 0.478 89 G N 3.332 112.252 108.800 0.200 0.000 2.487 89 G HA2 0.578 4.534 3.960 -0.005 0.000 0.314 89 G HA3 0.578 4.534 3.960 -0.005 0.000 0.314 89 G C -1.463 173.543 174.900 0.176 0.000 1.267 89 G CA -0.523 44.728 45.100 0.252 0.000 0.937 89 G HN 0.677 nan 8.290 nan 0.000 0.481 90 L N 2.988 124.284 121.223 0.121 0.000 2.276 90 L HA 0.629 4.966 4.340 -0.005 0.000 0.286 90 L C -1.417 175.462 176.870 0.015 0.000 1.024 90 L CA -1.192 53.740 54.840 0.153 0.000 0.826 90 L CB 0.305 42.499 42.059 0.224 0.000 1.211 90 L HN 0.464 nan 8.230 nan 0.000 0.422 91 Y N 3.756 124.168 120.300 0.187 0.000 2.341 91 Y HA 0.456 5.003 4.550 -0.006 0.000 0.337 91 Y C -0.203 175.800 175.900 0.171 0.000 1.014 91 Y CA -0.417 57.789 58.100 0.178 0.000 1.111 91 Y CB 1.154 39.693 38.460 0.131 0.000 1.194 91 Y HN 0.614 nan 8.280 nan 0.000 0.462 92 H N 2.841 122.023 119.070 0.187 0.000 2.457 92 H HA 0.716 5.269 4.556 -0.006 0.000 0.335 92 H C -1.706 173.694 175.328 0.119 0.000 1.115 92 H CA -0.653 55.468 56.048 0.122 0.000 1.219 92 H CB 0.834 30.641 29.762 0.076 0.000 1.471 92 H HN 0.596 nan 8.280 nan 0.000 0.491 93 L N 3.963 124.971 121.223 -0.358 0.000 2.381 93 L HA 0.495 4.832 4.340 -0.005 0.000 0.268 93 L C -0.640 176.072 176.870 -0.263 0.000 0.997 93 L CA -0.439 54.290 54.840 -0.186 0.000 0.818 93 L CB 2.136 44.135 42.059 -0.100 0.000 1.310 93 L HN 0.700 nan 8.230 nan 0.000 0.416 94 E N 1.934 122.087 120.200 -0.079 0.000 2.343 94 E HA 0.353 4.700 4.350 -0.005 0.000 0.278 94 E C -1.039 175.563 176.600 0.003 0.000 0.910 94 E CA -0.938 55.445 56.400 -0.028 0.000 0.757 94 E CB 2.071 31.800 29.700 0.049 0.000 1.218 94 E HN 0.413 nan 8.360 nan 0.000 0.435 95 K N 0.667 121.068 120.400 0.003 0.000 3.035 95 K HA -0.275 4.042 4.320 -0.005 0.000 0.262 95 K C 0.565 177.169 176.600 0.008 0.000 1.024 95 K CA 0.701 56.994 56.287 0.010 0.000 0.748 95 K CB -1.548 30.965 32.500 0.022 0.000 1.247 95 K HN 1.078 nan 8.250 nan 0.000 0.482 96 G N -0.251 108.548 108.800 -0.002 0.000 2.153 96 G HA2 -0.318 3.638 3.960 -0.005 0.000 0.252 96 G HA3 -0.318 3.638 3.960 -0.005 0.000 0.252 96 G C -0.261 174.639 174.900 0.000 0.000 0.994 96 G CA 0.910 46.009 45.100 -0.002 0.000 0.698 96 G HN 0.531 nan 8.290 nan 0.000 0.521 97 E N -1.077 119.125 120.200 0.003 0.000 2.393 97 E HA 0.601 4.947 4.350 -0.005 0.000 0.273 97 E C -0.183 176.426 176.600 0.015 0.000 0.918 97 E CA -1.213 55.191 56.400 0.006 0.000 0.773 97 E CB 1.794 31.508 29.700 0.024 0.000 1.275 97 E HN 0.198 nan 8.360 nan 0.000 0.451 98 I N 1.896 122.465 120.570 -0.000 0.000 2.396 98 I HA 0.017 4.183 4.170 -0.005 0.000 0.289 98 I C 1.373 177.611 176.117 0.201 0.000 1.056 98 I CA 0.242 61.581 61.300 0.065 0.000 1.365 98 I CB 0.711 38.684 38.000 -0.045 0.000 1.407 98 I HN 0.715 nan 8.210 nan 0.000 0.509 99 T N 0.239 114.934 114.554 0.235 0.000 3.014 99 T HA 0.163 4.510 4.350 -0.005 0.000 0.250 99 T C 0.502 175.275 174.700 0.121 0.000 1.060 99 T CA 0.175 62.414 62.100 0.233 0.000 1.040 99 T CB 0.156 69.145 68.868 0.202 0.000 0.971 99 T HN 0.630 nan 8.240 nan 0.000 0.497 100 S N 0.364 116.126 115.700 0.104 0.000 2.565 100 S HA 0.702 5.169 4.470 -0.005 0.000 0.269 100 S C -1.925 172.624 174.600 -0.085 0.000 1.153 100 S CA -1.086 56.969 58.200 -0.242 0.000 0.835 100 S CB 2.010 65.145 63.200 -0.108 0.000 1.122 100 S HN 0.379 nan 8.310 nan 0.000 0.462 101 L N 1.561 122.573 121.223 -0.351 0.000 2.409 101 L HA 0.732 5.068 4.340 -0.005 0.000 0.272 101 L C -1.905 174.693 176.870 -0.455 0.000 0.980 101 L CA -0.182 54.504 54.840 -0.257 0.000 0.826 101 L CB 1.546 43.585 42.059 -0.033 0.000 1.268 101 L HN 0.977 nan 8.230 nan 0.000 0.407 102 H N 3.483 122.361 119.070 -0.321 0.000 2.587 102 H HA 0.681 5.234 4.556 -0.005 0.000 0.325 102 H C -0.864 174.267 175.328 -0.328 0.000 1.012 102 H CA -0.364 55.435 56.048 -0.414 0.000 1.213 102 H CB 2.017 31.575 29.762 -0.341 0.000 1.431 102 H HN 0.464 nan 8.280 nan 0.000 0.492 103 V N 5.135 124.891 119.914 -0.263 0.000 2.513 103 V HA 0.414 4.530 4.120 -0.005 0.000 0.299 103 V C -1.352 174.697 176.094 -0.075 0.000 1.035 103 V CA -0.597 61.764 62.300 0.101 0.000 0.889 103 V CB 0.803 32.914 31.823 0.479 0.000 0.988 103 V HN 0.699 nan 8.190 nan 0.000 0.440 104 Y N 7.828 128.286 120.300 0.262 0.000 2.328 104 Y HA 0.772 5.319 4.550 -0.005 0.000 0.336 104 Y C -0.152 175.950 175.900 0.337 0.000 0.960 104 Y CA -0.799 57.397 58.100 0.160 0.000 1.134 104 Y CB 1.551 40.081 38.460 0.117 0.000 1.166 104 Y HN 0.727 nan 8.280 nan 0.000 0.464 105 F N -0.710 119.378 119.950 0.231 0.000 2.842 105 F HA 0.393 4.917 4.527 -0.005 0.000 0.319 105 F C -1.788 174.094 175.800 0.136 0.000 1.159 105 F CA -1.451 56.655 58.000 0.177 0.000 0.902 105 F CB 1.049 40.143 39.000 0.158 0.000 1.311 105 F HN 0.227 nan 8.300 nan 0.000 0.453 106 D N 3.112 123.721 120.400 0.348 0.000 2.365 106 D HA 0.376 5.013 4.640 -0.005 0.000 0.237 106 D C -1.765 174.751 176.300 0.360 0.000 1.190 106 D CA -2.476 51.659 54.000 0.226 0.000 0.867 106 D CB 1.422 42.329 40.800 0.179 0.000 1.050 106 D HN 0.399 nan 8.370 nan 0.000 0.491 107 P HA 0.078 nan 4.420 nan 0.000 0.255 107 P C 0.996 178.551 177.300 0.424 0.000 1.248 107 P CA 0.011 63.368 63.100 0.429 0.000 0.807 107 P CB 0.475 32.385 31.700 0.351 0.000 1.150 108 R N 0.769 121.463 120.500 0.323 0.000 2.105 108 R HA -0.088 4.248 4.340 -0.005 0.000 0.239 108 R C -0.505 175.978 176.300 0.306 0.000 1.135 108 R CA 1.713 58.007 56.100 0.323 0.000 0.967 108 R CB -2.023 28.369 30.300 0.154 0.000 0.861 108 R HN 0.302 nan 8.270 nan 0.000 0.442 109 P HA -0.126 nan 4.420 nan 0.000 0.221 109 P C 0.788 178.143 177.300 0.090 0.000 1.145 109 P CA 1.142 64.317 63.100 0.124 0.000 0.795 109 P CB 0.001 31.750 31.700 0.081 0.000 0.775 110 L N -3.292 117.973 121.223 0.071 0.000 2.478 110 L HA -0.010 4.326 4.340 -0.005 0.000 0.223 110 L C 1.487 178.222 176.870 -0.225 0.000 1.140 110 L CA 0.868 55.637 54.840 -0.119 0.000 0.842 110 L CB -0.607 41.307 42.059 -0.241 0.000 0.953 110 L HN -0.050 nan 8.230 nan 0.000 0.452 111 F N -0.102 119.878 119.950 0.049 0.000 2.749 111 F HA 0.299 4.824 4.527 -0.005 0.000 0.300 111 F C 1.348 177.166 175.800 0.030 0.000 1.103 111 F CA 0.749 58.773 58.000 0.041 0.000 1.342 111 F CB 0.050 39.074 39.000 0.040 0.000 1.098 111 F HN 0.123 nan 8.300 nan 0.000 0.586 112 E N 0.000 120.303 120.200 0.171 0.000 2.725 112 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 112 E CA 0.000 56.462 56.400 0.104 0.000 0.976 112 E CB 0.000 29.753 29.700 0.088 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440