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 3kyz_1_A DATA FIRST_RESID 37 DATA SEQUENCE YFLAPADRHY LADYARQAED AWRREGAAGA ERFRKELSAK EDTWVALVGP DATA SEQUENCE HLESLGSTPL SAEESSHLTF XRKLDWPXSR RLQDELPYVS IEFPGHPEQG DATA SEQUENCE RLVIQLPERL LP 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 37 Y HA 0.000 nan 4.550 nan 0.000 0.201 37 Y C 0.000 175.721 175.900 -0.299 0.000 1.272 37 Y CA 0.000 58.005 58.100 -0.158 0.000 1.940 37 Y CB 0.000 38.300 38.460 -0.266 0.000 1.050 38 F N 1.644 121.682 119.950 0.146 0.000 2.480 38 F HA 0.499 5.033 4.527 0.012 0.000 0.329 38 F C 0.040 175.872 175.800 0.054 0.000 1.091 38 F CA -0.979 57.080 58.000 0.097 0.000 0.972 38 F CB 1.130 40.190 39.000 0.100 0.000 1.150 38 F HN -0.307 nan 8.300 nan 0.000 0.467 39 L N 2.946 124.301 121.223 0.220 0.000 2.490 39 L HA 0.234 4.582 4.340 0.013 0.000 0.274 39 L C 0.662 177.595 176.870 0.105 0.000 1.201 39 L CA -0.538 54.376 54.840 0.123 0.000 0.869 39 L CB 0.214 42.330 42.059 0.095 0.000 1.123 39 L HN 0.774 nan 8.230 nan 0.000 0.484 40 A N 5.266 128.116 122.820 0.049 0.000 2.483 40 A HA 0.198 4.526 4.320 0.013 0.000 0.238 40 A C -1.464 176.081 177.584 -0.065 0.000 1.070 40 A CA -0.945 51.093 52.037 0.001 0.000 0.770 40 A CB -0.093 18.897 19.000 -0.016 0.000 1.008 40 A HN 0.630 nan 8.150 nan 0.000 0.497 41 P HA -0.209 nan 4.420 nan 0.000 0.216 41 P C 1.581 178.548 177.300 -0.554 0.000 1.153 41 P CA 2.451 65.368 63.100 -0.306 0.000 0.858 41 P CB 0.101 31.663 31.700 -0.230 0.000 0.789 42 A N -0.487 122.152 122.820 -0.302 0.000 2.015 42 A HA -0.190 4.138 4.320 0.013 0.000 0.219 42 A C 1.910 179.440 177.584 -0.090 0.000 1.163 42 A CA 1.837 53.756 52.037 -0.198 0.000 0.646 42 A CB -1.175 17.775 19.000 -0.084 0.000 0.806 42 A HN 0.099 nan 8.150 nan 0.000 0.448 43 D N -0.479 119.877 120.400 -0.073 0.000 2.194 43 D HA -0.058 4.589 4.640 0.013 0.000 0.204 43 D C 2.189 178.536 176.300 0.078 0.000 0.964 43 D CA 0.720 54.733 54.000 0.022 0.000 0.846 43 D CB -0.296 40.512 40.800 0.012 0.000 0.962 43 D HN 0.431 nan 8.370 nan 0.000 0.490 44 R N 0.067 120.569 120.500 0.003 0.000 2.073 44 R HA -0.120 4.227 4.340 0.013 0.000 0.234 44 R C 2.163 178.568 176.300 0.175 0.000 1.134 44 R CA 0.990 57.131 56.100 0.068 0.000 0.952 44 R CB -0.416 29.909 30.300 0.042 0.000 0.850 44 R HN 0.334 nan 8.270 nan 0.000 0.433 45 H N -0.641 118.469 119.070 0.066 0.000 2.353 45 H HA -0.153 4.411 4.556 0.012 0.000 0.300 45 H C 1.768 177.124 175.328 0.047 0.000 1.090 45 H CA 1.199 57.275 56.048 0.047 0.000 1.327 45 H CB -0.736 29.051 29.762 0.042 0.000 1.383 45 H HN 0.251 nan 8.280 nan 0.000 0.508 46 Y N 1.242 121.565 120.300 0.039 0.000 2.128 46 Y HA -0.183 4.376 4.550 0.015 0.000 0.284 46 Y C 2.427 178.220 175.900 -0.178 0.000 1.154 46 Y CA 1.327 59.365 58.100 -0.103 0.000 1.149 46 Y CB -0.563 37.838 38.460 -0.098 0.000 0.976 46 Y HN 0.050 nan 8.280 nan 0.000 0.505 47 L N -0.807 120.445 121.223 0.048 0.000 2.093 47 L HA -0.160 4.188 4.340 0.013 0.000 0.208 47 L C 2.719 179.625 176.870 0.059 0.000 1.085 47 L CA 0.965 55.849 54.840 0.073 0.000 0.755 47 L CB -0.976 41.190 42.059 0.178 0.000 0.904 47 L HN 0.284 nan 8.230 nan 0.000 0.435 48 A N 0.182 123.036 122.820 0.056 0.000 1.933 48 A HA -0.303 4.025 4.320 0.013 0.000 0.218 48 A C 1.947 179.532 177.584 0.002 0.000 1.175 48 A CA 2.160 54.227 52.037 0.050 0.000 0.628 48 A CB -0.661 18.377 19.000 0.063 0.000 0.814 48 A HN 0.486 nan 8.150 nan 0.000 0.444 49 D N -2.071 118.280 120.400 -0.081 0.000 2.144 49 D HA -0.186 4.461 4.640 0.013 0.000 0.199 49 D C 1.552 177.810 176.300 -0.070 0.000 0.984 49 D CA 1.182 55.107 54.000 -0.126 0.000 0.834 49 D CB -0.199 40.470 40.800 -0.218 0.000 0.955 49 D HN 0.475 nan 8.370 nan 0.000 0.465 50 Y N 0.605 120.867 120.300 -0.063 0.000 2.224 50 Y HA -0.020 4.539 4.550 0.014 0.000 0.289 50 Y C 2.442 178.371 175.900 0.049 0.000 1.146 50 Y CA 0.884 59.012 58.100 0.046 0.000 1.182 50 Y CB -1.011 37.478 38.460 0.048 0.000 0.983 50 Y HN 0.069 nan 8.280 nan 0.000 0.524 51 A N -0.041 122.883 122.820 0.174 0.000 1.930 51 A HA -0.190 4.138 4.320 0.013 0.000 0.217 51 A C 2.425 179.978 177.584 -0.051 0.000 1.175 51 A CA 1.571 53.670 52.037 0.104 0.000 0.627 51 A CB -0.656 18.429 19.000 0.141 0.000 0.815 51 A HN 0.399 nan 8.150 nan 0.000 0.443 52 R N -0.300 120.168 120.500 -0.054 0.000 2.073 52 R HA -0.182 4.166 4.340 0.013 0.000 0.234 52 R C 2.274 178.451 176.300 -0.204 0.000 1.134 52 R CA 1.888 57.915 56.100 -0.120 0.000 0.952 52 R CB -0.341 29.914 30.300 -0.075 0.000 0.850 52 R HN 0.693 nan 8.270 nan 0.000 0.433 53 Q N -0.309 119.399 119.800 -0.155 0.000 2.084 53 Q HA -0.117 4.230 4.340 0.013 0.000 0.202 53 Q C 2.163 177.748 176.000 -0.692 0.000 0.978 53 Q CA 1.541 57.214 55.803 -0.217 0.000 0.844 53 Q CB -0.111 28.692 28.738 0.108 0.000 0.898 53 Q HN 0.440 nan 8.270 nan 0.000 0.426 54 A N 1.407 123.648 122.820 -0.965 0.000 1.877 54 A HA -0.274 4.053 4.320 0.013 0.000 0.216 54 A C 1.952 179.015 177.584 -0.869 0.000 1.186 54 A CA 1.719 53.007 52.037 -1.248 0.000 0.620 54 A CB -0.594 18.065 19.000 -0.568 0.000 0.822 54 A HN 0.449 nan 8.150 nan 0.000 0.443 55 E N -0.324 119.265 120.200 -1.018 0.000 2.077 55 E HA -0.253 4.104 4.350 0.013 0.000 0.193 55 E C 1.326 177.637 176.600 -0.481 0.000 0.989 55 E CA 1.438 57.124 56.400 -1.191 0.000 0.800 55 E CB -0.160 28.962 29.700 -0.963 0.000 0.746 55 E HN 0.528 nan 8.360 nan 0.000 0.452 56 D N 0.202 120.382 120.400 -0.367 0.000 2.123 56 D HA -0.154 4.493 4.640 0.013 0.000 0.196 56 D C 1.803 177.993 176.300 -0.183 0.000 0.992 56 D CA 1.404 55.275 54.000 -0.216 0.000 0.833 56 D CB -0.362 40.339 40.800 -0.166 0.000 0.954 56 D HN 0.321 nan 8.370 nan 0.000 0.455 57 A N 0.952 123.634 122.820 -0.229 0.000 1.877 57 A HA -0.168 4.160 4.320 0.013 0.000 0.216 57 A C 2.174 179.734 177.584 -0.041 0.000 1.186 57 A CA 1.314 53.279 52.037 -0.119 0.000 0.620 57 A CB -1.237 17.688 19.000 -0.124 0.000 0.822 57 A HN 0.515 nan 8.150 nan 0.000 0.443 58 W N 1.003 122.173 121.300 -0.218 0.000 2.335 58 W HA -0.209 4.454 4.660 0.006 0.000 0.311 58 W C 2.160 178.627 176.519 -0.086 0.000 1.213 58 W CA 1.843 59.121 57.345 -0.113 0.000 1.274 58 W CB -0.302 29.111 29.460 -0.078 0.000 1.148 58 W HN 0.309 nan 8.180 nan 0.000 0.498 59 R N -0.055 120.277 120.500 -0.280 0.000 2.081 59 R HA -0.117 4.230 4.340 0.013 0.000 0.235 59 R C 2.476 178.593 176.300 -0.306 0.000 1.131 59 R CA 1.488 57.373 56.100 -0.358 0.000 0.960 59 R CB -0.470 29.741 30.300 -0.149 0.000 0.856 59 R HN 0.212 nan 8.270 nan 0.000 0.436 60 R N 0.318 120.694 120.500 -0.207 0.000 2.093 60 R HA -0.053 4.295 4.340 0.013 0.000 0.224 60 R C 1.024 177.228 176.300 -0.162 0.000 1.101 60 R CA 1.112 57.120 56.100 -0.154 0.000 0.979 60 R CB 0.196 30.437 30.300 -0.099 0.000 0.877 60 R HN 0.308 nan 8.270 nan 0.000 0.441 61 E N -1.077 119.021 120.200 -0.171 0.000 2.676 61 E HA 0.175 4.533 4.350 0.013 0.000 0.225 61 E C 0.358 176.858 176.600 -0.167 0.000 0.944 61 E CA 0.139 56.460 56.400 -0.132 0.000 1.156 61 E CB 1.479 31.147 29.700 -0.054 0.000 1.117 61 E HN 0.357 nan 8.360 nan 0.000 0.523 62 G N 1.960 110.552 108.800 -0.345 0.000 2.564 62 G HA2 -0.450 3.518 3.960 0.013 0.000 0.273 62 G HA3 -0.450 3.518 3.960 0.013 0.000 0.273 62 G C 1.095 176.040 174.900 0.074 0.000 1.242 62 G CA 0.211 45.030 45.100 -0.468 0.000 0.951 62 G HN 0.360 nan 8.290 nan 0.000 0.564 63 A N -0.712 122.232 122.820 0.208 0.000 1.917 63 A HA 0.165 4.493 4.320 0.013 0.000 0.219 63 A C 3.081 180.767 177.584 0.170 0.000 1.182 63 A CA 3.984 56.194 52.037 0.288 0.000 0.633 63 A CB -1.168 17.958 19.000 0.211 0.000 0.819 63 A HN 2.388 nan 8.150 nan 0.000 0.448 64 A N -0.751 122.125 122.820 0.094 0.000 1.933 64 A HA 0.122 4.450 4.320 0.013 0.000 0.218 64 A C 2.400 180.032 177.584 0.080 0.000 1.175 64 A CA 1.972 54.049 52.037 0.068 0.000 0.628 64 A CB -1.306 17.714 19.000 0.033 0.000 0.814 64 A HN 0.757 nan 8.150 nan 0.000 0.444 65 G N -0.686 108.163 108.800 0.081 0.000 2.402 65 G HA2 0.071 4.038 3.960 0.013 0.000 0.216 65 G HA3 0.071 4.038 3.960 0.013 0.000 0.216 65 G C 1.729 176.727 174.900 0.163 0.000 1.162 65 G CA 1.256 46.412 45.100 0.093 0.000 0.777 65 G HN 0.765 nan 8.290 nan 0.000 0.539 66 A N 0.788 123.740 122.820 0.220 0.000 1.933 66 A HA -0.016 4.312 4.320 0.013 0.000 0.218 66 A C 2.149 179.846 177.584 0.188 0.000 1.175 66 A CA 2.209 54.390 52.037 0.241 0.000 0.628 66 A CB -0.381 18.796 19.000 0.295 0.000 0.814 66 A HN 0.404 nan 8.150 nan 0.000 0.444 67 E N -0.015 120.269 120.200 0.141 0.000 2.051 67 E HA -0.190 4.168 4.350 0.013 0.000 0.192 67 E C 2.197 178.839 176.600 0.071 0.000 0.991 67 E CA 1.586 58.038 56.400 0.087 0.000 0.799 67 E CB -0.242 29.500 29.700 0.070 0.000 0.748 67 E HN 0.556 nan 8.360 nan 0.000 0.449 68 R N -0.999 119.551 120.500 0.084 0.000 2.081 68 R HA -0.152 4.195 4.340 0.013 0.000 0.235 68 R C 2.303 178.637 176.300 0.056 0.000 1.131 68 R CA 1.563 57.698 56.100 0.058 0.000 0.960 68 R CB -0.551 29.787 30.300 0.064 0.000 0.856 68 R HN 0.314 nan 8.270 nan 0.000 0.436 69 F N 1.481 121.423 119.950 -0.014 0.000 2.102 69 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 69 F C 2.595 178.352 175.800 -0.073 0.000 1.105 69 F CA 1.897 59.876 58.000 -0.035 0.000 1.239 69 F CB -0.256 38.734 39.000 -0.017 0.000 0.991 69 F HN -0.055 nan 8.300 nan 0.000 0.474 70 R N 0.741 121.277 120.500 0.061 0.000 2.083 70 R HA -0.209 4.138 4.340 0.013 0.000 0.237 70 R C 2.223 178.405 176.300 -0.198 0.000 1.137 70 R CA 2.091 58.140 56.100 -0.086 0.000 0.951 70 R CB -0.302 29.973 30.300 -0.043 0.000 0.851 70 R HN 0.278 nan 8.270 nan 0.000 0.434 71 K N 0.171 120.492 120.400 -0.132 0.000 2.026 71 K HA -0.154 4.174 4.320 0.013 0.000 0.208 71 K C 2.129 178.625 176.600 -0.173 0.000 1.048 71 K CA 1.977 58.191 56.287 -0.122 0.000 0.929 71 K CB -0.073 32.388 32.500 -0.065 0.000 0.713 71 K HN 0.366 nan 8.250 nan 0.000 0.439 72 E N 0.691 120.757 120.200 -0.224 0.000 2.077 72 E HA -0.197 4.161 4.350 0.013 0.000 0.193 72 E C 1.980 178.370 176.600 -0.351 0.000 0.989 72 E CA 0.877 57.125 56.400 -0.253 0.000 0.800 72 E CB -0.048 29.499 29.700 -0.254 0.000 0.746 72 E HN 0.083 nan 8.360 nan 0.000 0.452 73 L N 0.679 121.562 121.223 -0.567 0.000 2.056 73 L HA -0.113 4.235 4.340 0.013 0.000 0.207 73 L C 2.356 178.996 176.870 -0.384 0.000 1.078 73 L CA 1.653 56.118 54.840 -0.625 0.000 0.749 73 L CB -0.615 40.897 42.059 -0.911 0.000 0.901 73 L HN -0.024 nan 8.230 nan 0.000 0.433 74 S N -0.803 114.717 115.700 -0.300 0.000 2.370 74 S HA -0.196 4.281 4.470 0.013 0.000 0.226 74 S C 2.133 176.659 174.600 -0.123 0.000 1.033 74 S CA 1.349 59.438 58.200 -0.186 0.000 1.011 74 S CB -0.410 62.695 63.200 -0.158 0.000 0.852 74 S HN 0.642 nan 8.310 nan 0.000 0.457 75 A N 1.220 123.965 122.820 -0.125 0.000 1.898 75 A HA -0.039 4.289 4.320 0.013 0.000 0.216 75 A C 2.130 179.672 177.584 -0.071 0.000 1.181 75 A CA 1.745 53.735 52.037 -0.078 0.000 0.620 75 A CB -0.683 18.273 19.000 -0.072 0.000 0.819 75 A HN 0.629 nan 8.150 nan 0.000 0.442 76 K N -0.551 119.785 120.400 -0.106 0.000 2.026 76 K HA -0.150 4.178 4.320 0.013 0.000 0.208 76 K C 1.217 177.798 176.600 -0.032 0.000 1.048 76 K CA 1.603 57.849 56.287 -0.067 0.000 0.929 76 K CB -0.057 32.388 32.500 -0.092 0.000 0.713 76 K HN 0.346 nan 8.250 nan 0.000 0.439 77 E N 0.688 120.849 120.200 -0.066 0.000 2.474 77 E HA -0.055 4.303 4.350 0.013 0.000 0.195 77 E C -0.486 176.110 176.600 -0.006 0.000 1.039 77 E CA 0.171 56.562 56.400 -0.014 0.000 0.881 77 E CB 0.164 29.841 29.700 -0.037 0.000 0.970 77 E HN 0.322 nan 8.360 nan 0.000 0.486 78 D N 1.039 121.428 120.400 -0.018 0.000 2.697 78 D HA -0.163 4.485 4.640 0.013 0.000 0.235 78 D C -0.994 175.315 176.300 0.016 0.000 1.167 78 D CA 1.200 55.200 54.000 -0.000 0.000 0.656 78 D CB -0.932 39.873 40.800 0.008 0.000 1.025 78 D HN 0.152 nan 8.370 nan 0.000 0.419 79 T N -0.582 113.982 114.554 0.017 0.000 2.802 79 T HA 0.383 4.741 4.350 0.013 0.000 0.311 79 T C -1.656 173.111 174.700 0.112 0.000 1.405 79 T CA -0.592 61.546 62.100 0.063 0.000 1.016 79 T CB 0.357 69.249 68.868 0.041 0.000 1.352 79 T HN 0.237 nan 8.240 nan 0.000 0.498 80 W N 3.734 125.045 121.300 0.018 0.000 2.210 80 W HA 0.556 5.229 4.660 0.021 0.000 0.330 80 W C -1.122 175.444 176.519 0.078 0.000 1.334 80 W CA 0.252 57.642 57.345 0.075 0.000 1.227 80 W CB 0.329 29.886 29.460 0.162 0.000 1.178 80 W HN 0.464 nan 8.180 nan 0.000 0.560 81 V N 5.389 124.842 119.914 -0.769 0.000 2.841 81 V HA 0.867 4.994 4.120 0.013 0.000 0.310 81 V C -0.386 175.026 176.094 -1.138 0.000 1.090 81 V CA -0.942 60.934 62.300 -0.707 0.000 0.930 81 V CB 1.350 32.947 31.823 -0.377 0.000 1.014 81 V HN 0.759 nan 8.190 nan 0.000 0.425 82 A N 3.674 126.010 122.820 -0.806 0.000 2.515 82 A HA 0.939 5.267 4.320 0.013 0.000 0.298 82 A C -1.929 175.538 177.584 -0.195 0.000 1.059 82 A CA -0.517 51.207 52.037 -0.521 0.000 0.698 82 A CB 1.652 20.347 19.000 -0.508 0.000 1.289 82 A HN 0.642 nan 8.150 nan 0.000 0.404 83 L N 1.771 122.932 121.223 -0.103 0.000 2.287 83 L HA 0.646 4.993 4.340 0.013 0.000 0.287 83 L C 0.010 176.792 176.870 -0.147 0.000 1.022 83 L CA -0.374 54.432 54.840 -0.057 0.000 0.814 83 L CB 1.532 43.627 42.059 0.059 0.000 1.217 83 L HN 0.750 nan 8.230 nan 0.000 0.420 84 V N 0.163 119.936 119.914 -0.234 0.000 2.914 84 V HA 1.044 5.172 4.120 0.013 0.000 0.314 84 V C 0.244 176.109 176.094 -0.382 0.000 1.084 84 V CA -0.438 61.716 62.300 -0.244 0.000 0.963 84 V CB 1.359 33.093 31.823 -0.149 0.000 1.025 84 V HN 0.678 nan 8.190 nan 0.000 0.432 85 G N 1.676 110.278 108.800 -0.330 0.000 2.531 85 G HA2 0.599 4.567 3.960 0.013 0.000 0.281 85 G HA3 0.599 4.567 3.960 0.013 0.000 0.281 85 G C -1.788 172.921 174.900 -0.319 0.000 1.382 85 G CA -1.021 43.855 45.100 -0.375 0.000 1.045 85 G HN 0.630 nan 8.290 nan 0.000 0.533 86 P HA -0.032 nan 4.420 nan 0.000 0.222 86 P C 0.789 177.800 177.300 -0.480 0.000 1.147 86 P CA 1.061 63.898 63.100 -0.437 0.000 0.790 86 P CB 0.111 31.485 31.700 -0.543 0.000 0.780 87 H N -1.032 117.980 119.070 -0.096 0.000 2.520 87 H HA 0.321 4.883 4.556 0.011 0.000 0.284 87 H C 0.926 176.204 175.328 -0.082 0.000 1.037 87 H CA -0.111 55.892 56.048 -0.075 0.000 1.168 87 H CB -0.145 29.582 29.762 -0.057 0.000 1.497 87 H HN 0.015 nan 8.280 nan 0.000 0.547 88 L N 0.500 121.691 121.223 -0.053 0.000 4.291 88 L HA -0.248 4.100 4.340 0.013 0.000 0.413 88 L C -0.105 176.739 176.870 -0.044 0.000 1.162 88 L CA 0.771 55.572 54.840 -0.065 0.000 0.961 88 L CB -1.751 40.274 42.059 -0.057 0.000 2.095 88 L HN 0.331 nan 8.230 nan 0.000 0.838 89 E N 0.048 120.228 120.200 -0.033 0.000 2.250 89 E HA 0.432 4.789 4.350 0.013 0.000 0.269 89 E C 0.374 176.938 176.600 -0.060 0.000 1.018 89 E CA -0.380 56.003 56.400 -0.028 0.000 0.873 89 E CB 1.538 31.237 29.700 -0.002 0.000 1.134 89 E HN 0.153 nan 8.360 nan 0.000 0.403 90 S N 1.145 116.824 115.700 -0.036 0.000 2.552 90 S HA -0.004 4.473 4.470 0.013 0.000 0.289 90 S C 0.998 175.552 174.600 -0.076 0.000 1.304 90 S CA -0.205 57.967 58.200 -0.046 0.000 1.063 90 S CB 0.195 63.391 63.200 -0.006 0.000 0.848 90 S HN 0.456 nan 8.310 nan 0.000 0.499 91 L N 4.328 125.471 121.223 -0.135 0.000 2.418 91 L HA 0.213 4.561 4.340 0.013 0.000 0.218 91 L C 1.703 178.598 176.870 0.043 0.000 1.125 91 L CA 0.211 54.935 54.840 -0.193 0.000 0.835 91 L CB -0.777 40.992 42.059 -0.483 0.000 0.953 91 L HN 0.758 nan 8.230 nan 0.000 0.454 92 G N -0.628 108.202 108.800 0.052 0.000 2.563 92 G HA2 0.161 4.129 3.960 0.013 0.000 0.283 92 G HA3 0.161 4.129 3.960 0.013 0.000 0.283 92 G C 0.984 175.936 174.900 0.086 0.000 1.309 92 G CA 0.275 45.433 45.100 0.097 0.000 1.022 92 G HN 0.203 nan 8.290 nan 0.000 0.501 93 S N -1.751 113.997 115.700 0.079 0.000 2.461 93 S HA 0.036 4.514 4.470 0.013 0.000 0.228 93 S C 0.969 175.596 174.600 0.046 0.000 1.005 93 S CA 0.649 58.887 58.200 0.064 0.000 0.942 93 S CB -0.021 63.212 63.200 0.056 0.000 0.776 93 S HN 0.384 nan 8.310 nan 0.000 0.514 94 T N 5.183 119.761 114.554 0.041 0.000 2.744 94 T HA 0.497 4.855 4.350 0.013 0.000 0.291 94 T C -2.627 172.093 174.700 0.033 0.000 0.957 94 T CA -1.341 60.780 62.100 0.035 0.000 1.002 94 T CB 1.371 70.260 68.868 0.034 0.000 0.919 94 T HN 0.226 nan 8.240 nan 0.000 0.468 95 P HA 0.243 nan 4.420 nan 0.000 0.274 95 P C -0.283 177.037 177.300 0.032 0.000 1.237 95 P CA -0.614 62.500 63.100 0.024 0.000 0.793 95 P CB 0.639 32.349 31.700 0.015 0.000 0.977 96 L N 0.919 122.160 121.223 0.030 0.000 2.416 96 L HA 0.149 4.496 4.340 0.013 0.000 0.272 96 L C 1.398 178.272 176.870 0.007 0.000 1.161 96 L CA -0.279 54.588 54.840 0.044 0.000 0.845 96 L CB 0.291 42.374 42.059 0.041 0.000 1.119 96 L HN 0.508 nan 8.230 nan 0.000 0.464 97 S N 1.955 117.655 115.700 0.000 0.000 2.600 97 S HA 0.257 4.734 4.470 0.013 0.000 0.265 97 S C 1.147 175.696 174.600 -0.085 0.000 1.325 97 S CA -0.164 58.014 58.200 -0.036 0.000 1.002 97 S CB 1.469 64.648 63.200 -0.034 0.000 0.921 97 S HN 0.697 nan 8.310 nan 0.000 0.554 98 A N 0.643 123.413 122.820 -0.083 0.000 1.940 98 A HA -0.111 4.217 4.320 0.013 0.000 0.219 98 A C 2.100 179.580 177.584 -0.174 0.000 1.176 98 A CA 1.998 53.971 52.037 -0.106 0.000 0.631 98 A CB -1.330 17.625 19.000 -0.075 0.000 0.814 98 A HN 1.018 nan 8.150 nan 0.000 0.446 99 E N 0.454 120.544 120.200 -0.184 0.000 2.085 99 E HA -0.210 4.147 4.350 0.013 0.000 0.194 99 E C 1.816 178.040 176.600 -0.627 0.000 0.994 99 E CA 1.983 58.218 56.400 -0.275 0.000 0.801 99 E CB -0.324 29.270 29.700 -0.178 0.000 0.743 99 E HN 0.723 nan 8.360 nan 0.000 0.453 100 E N -0.359 119.498 120.200 -0.572 0.000 2.072 100 E HA -0.106 4.252 4.350 0.013 0.000 0.191 100 E C 2.185 178.405 176.600 -0.633 0.000 0.985 100 E CA 1.133 57.040 56.400 -0.821 0.000 0.801 100 E CB -0.068 29.546 29.700 -0.142 0.000 0.750 100 E HN 0.164 nan 8.360 nan 0.000 0.452 101 S N 0.837 116.341 115.700 -0.328 0.000 2.400 101 S HA -0.181 4.297 4.470 0.013 0.000 0.232 101 S C 2.123 176.551 174.600 -0.286 0.000 1.025 101 S CA 1.351 59.416 58.200 -0.225 0.000 0.993 101 S CB -0.277 62.836 63.200 -0.145 0.000 0.808 101 S HN 0.382 nan 8.310 nan 0.000 0.478 102 S N 1.197 116.690 115.700 -0.345 0.000 2.469 102 S HA -0.134 4.344 4.470 0.013 0.000 0.238 102 S C 1.257 175.706 174.600 -0.251 0.000 0.998 102 S CA 0.920 58.966 58.200 -0.257 0.000 0.957 102 S CB -0.772 62.330 63.200 -0.163 0.000 0.764 102 S HN 0.744 nan 8.310 nan 0.000 0.514 103 H N 0.558 119.325 119.070 -0.506 0.000 2.547 103 H HA 0.259 4.822 4.556 0.012 0.000 0.272 103 H C 1.313 176.304 175.328 -0.563 0.000 0.989 103 H CA 0.726 56.251 56.048 -0.872 0.000 1.214 103 H CB -0.072 28.701 29.762 -1.649 0.000 1.389 103 H HN 0.377 nan 8.280 nan 0.000 0.577 104 L N 0.627 121.708 121.223 -0.236 0.000 2.592 104 L HA 0.022 4.370 4.340 0.013 0.000 0.227 104 L C 1.842 178.604 176.870 -0.180 0.000 1.127 104 L CA 0.529 55.287 54.840 -0.138 0.000 0.884 104 L CB 0.033 42.033 42.059 -0.099 0.000 1.065 104 L HN 0.357 nan 8.230 nan 0.000 0.457 105 T N -3.732 110.619 114.554 -0.338 0.000 3.014 105 T HA 0.209 4.566 4.350 0.013 0.000 0.250 105 T C 0.387 174.709 174.700 -0.630 0.000 1.060 105 T CA 0.018 61.770 62.100 -0.580 0.000 1.040 105 T CB 0.132 68.428 68.868 -0.953 0.000 0.971 105 T HN -0.066 nan 8.240 nan 0.000 0.497 109 K N 1.313 121.063 120.400 -1.084 0.000 2.090 109 K HA 0.384 4.711 4.320 0.013 0.000 0.250 109 K C 1.421 177.764 176.600 -0.429 0.000 1.004 109 K CA -0.561 55.173 56.287 -0.921 0.000 0.919 109 K CB 0.945 32.599 32.500 -1.410 0.000 1.045 109 K HN 0.354 nan 8.250 nan 0.000 0.471 110 L N 1.151 122.249 121.223 -0.209 0.000 2.127 110 L HA -0.223 4.125 4.340 0.013 0.000 0.211 110 L C 1.436 178.355 176.870 0.082 0.000 1.089 110 L CA 1.300 56.126 54.840 -0.023 0.000 0.757 110 L CB -0.337 41.735 42.059 0.021 0.000 0.899 110 L HN 0.729 nan 8.230 nan 0.000 0.434 111 D N -2.783 117.684 120.400 0.113 0.000 2.368 111 D HA -0.054 4.594 4.640 0.013 0.000 0.218 111 D C 0.135 176.802 176.300 0.611 0.000 1.112 111 D CA -0.321 53.865 54.000 0.308 0.000 0.834 111 D CB -0.095 40.850 40.800 0.243 0.000 0.953 111 D HN -0.007 nan 8.370 nan 0.000 0.505 112 W N 1.548 122.983 121.300 0.224 0.000 2.359 112 W HA 0.452 5.122 4.660 0.015 0.000 0.344 112 W C -1.889 174.647 176.519 0.028 0.000 1.170 112 W CA -2.712 54.747 57.345 0.191 0.000 1.296 112 W CB -0.624 28.896 29.460 0.101 0.000 1.197 112 W HN -0.198 nan 8.180 nan 0.000 0.618 116 R N 0.334 120.747 120.500 -0.146 0.000 2.246 116 R HA 0.184 4.532 4.340 0.013 0.000 0.199 116 R C 2.123 178.387 176.300 -0.059 0.000 0.984 116 R CA -0.022 56.023 56.100 -0.091 0.000 1.015 116 R CB -0.184 30.071 30.300 -0.075 0.000 0.930 116 R HN 0.510 nan 8.270 nan 0.000 0.475 117 R N 0.929 121.400 120.500 -0.047 0.000 2.223 117 R HA -0.233 4.114 4.340 0.013 0.000 0.229 117 R C 2.082 178.367 176.300 -0.025 0.000 1.105 117 R CA 1.627 57.717 56.100 -0.015 0.000 0.880 117 R CB -1.068 29.245 30.300 0.022 0.000 0.853 117 R HN 0.125 nan 8.270 nan 0.000 0.429 118 L N 1.247 122.453 121.223 -0.029 0.000 2.081 118 L HA -0.195 4.153 4.340 0.013 0.000 0.212 118 L C 1.911 178.744 176.870 -0.062 0.000 1.080 118 L CA 1.880 56.693 54.840 -0.046 0.000 0.754 118 L CB -0.347 41.680 42.059 -0.054 0.000 0.893 118 L HN 0.346 nan 8.230 nan 0.000 0.433 119 Q N -2.201 117.570 119.800 -0.048 0.000 2.140 119 Q HA 0.063 4.410 4.340 0.013 0.000 0.227 119 Q C -0.274 175.711 176.000 -0.026 0.000 0.798 119 Q CA 0.157 55.936 55.803 -0.040 0.000 0.987 119 Q CB 0.912 29.640 28.738 -0.017 0.000 1.161 119 Q HN 0.267 nan 8.270 nan 0.000 0.480 120 D N 2.512 122.893 120.400 -0.032 0.000 2.689 120 D HA -0.185 4.463 4.640 0.013 0.000 0.237 120 D C -0.793 175.484 176.300 -0.038 0.000 1.148 120 D CA 1.675 55.657 54.000 -0.031 0.000 0.656 120 D CB -0.727 40.059 40.800 -0.023 0.000 1.050 120 D HN 0.668 nan 8.370 nan 0.000 0.426 121 E N -1.526 118.641 120.200 -0.055 0.000 2.416 121 E HA 0.439 4.797 4.350 0.013 0.000 0.280 121 E C -0.597 175.925 176.600 -0.130 0.000 1.055 121 E CA -1.141 55.208 56.400 -0.086 0.000 0.825 121 E CB 0.338 29.991 29.700 -0.078 0.000 1.312 121 E HN 0.069 nan 8.360 nan 0.000 0.452 122 L N 1.557 122.673 121.223 -0.180 0.000 2.485 122 L HA 0.268 4.616 4.340 0.013 0.000 0.275 122 L C -2.019 174.664 176.870 -0.311 0.000 1.207 122 L CA -1.556 53.159 54.840 -0.208 0.000 0.855 122 L CB -0.042 41.902 42.059 -0.191 0.000 1.114 122 L HN 0.423 nan 8.230 nan 0.000 0.485 123 P HA 0.020 nan 4.420 nan 0.000 0.269 123 P C -1.342 175.811 177.300 -0.244 0.000 1.209 123 P CA 0.021 63.031 63.100 -0.150 0.000 0.776 123 P CB 0.250 31.920 31.700 -0.049 0.000 0.876 124 Y N 0.481 120.810 120.300 0.048 0.000 2.350 124 Y HA 0.277 4.834 4.550 0.011 0.000 0.340 124 Y C 0.528 176.472 175.900 0.073 0.000 1.006 124 Y CA -0.346 57.805 58.100 0.086 0.000 1.166 124 Y CB 0.548 39.073 38.460 0.108 0.000 1.168 124 Y HN 0.022 nan 8.280 nan 0.000 0.502 125 V N 3.183 123.206 119.914 0.181 0.000 2.394 125 V HA 0.290 4.418 4.120 0.013 0.000 0.282 125 V C 0.009 176.148 176.094 0.075 0.000 1.031 125 V CA -0.689 61.662 62.300 0.085 0.000 0.881 125 V CB 1.557 33.414 31.823 0.058 0.000 0.982 125 V HN 0.771 nan 8.190 nan 0.000 0.451 126 S N 6.038 121.731 115.700 -0.011 0.000 2.429 126 S HA 0.725 5.202 4.470 0.013 0.000 0.302 126 S C -0.684 173.872 174.600 -0.072 0.000 1.115 126 S CA -0.509 57.668 58.200 -0.039 0.000 1.095 126 S CB 0.144 63.293 63.200 -0.085 0.000 0.987 126 S HN 0.545 nan 8.310 nan 0.000 0.474 127 I N 5.050 125.603 120.570 -0.028 0.000 2.476 127 I HA 0.272 4.450 4.170 0.013 0.000 0.281 127 I C 0.163 176.284 176.117 0.008 0.000 1.040 127 I CA -0.727 60.569 61.300 -0.006 0.000 1.094 127 I CB 1.722 39.752 38.000 0.052 0.000 1.219 127 I HN 0.691 nan 8.210 nan 0.000 0.450 128 E N 5.560 125.750 120.200 -0.016 0.000 2.437 128 E HA 0.093 4.451 4.350 0.013 0.000 0.263 128 E C -0.898 175.786 176.600 0.140 0.000 1.030 128 E CA -0.393 55.998 56.400 -0.015 0.000 0.934 128 E CB 0.570 30.259 29.700 -0.018 0.000 0.943 128 E HN 0.221 nan 8.360 nan 0.000 0.444 129 F N 3.584 123.505 119.950 -0.048 0.000 2.602 129 F HA 0.013 4.547 4.527 0.012 0.000 0.385 129 F C -1.115 174.667 175.800 -0.030 0.000 1.063 129 F CA -2.375 55.604 58.000 -0.036 0.000 1.233 129 F CB 0.181 39.170 39.000 -0.018 0.000 1.067 129 F HN 0.512 nan 8.300 nan 0.000 0.564 130 P HA -0.042 nan 4.420 nan 0.000 0.218 130 P C 1.504 178.793 177.300 -0.018 0.000 1.152 130 P CA 1.507 64.627 63.100 0.033 0.000 0.826 130 P CB 0.221 31.918 31.700 -0.006 0.000 0.790 131 G N -0.793 107.984 108.800 -0.038 0.000 2.394 131 G HA2 -0.112 3.856 3.960 0.013 0.000 0.214 131 G HA3 -0.112 3.856 3.960 0.013 0.000 0.214 131 G C 0.658 175.327 174.900 -0.386 0.000 1.176 131 G CA 0.566 45.553 45.100 -0.189 0.000 0.786 131 G HN 0.325 nan 8.290 nan 0.000 0.533 132 H N -0.114 119.022 119.070 0.110 0.000 2.607 132 H HA 0.227 4.790 4.556 0.012 0.000 0.248 132 H C -1.926 173.480 175.328 0.130 0.000 1.355 132 H CA -1.310 54.806 56.048 0.112 0.000 1.524 132 H CB 2.123 31.962 29.762 0.128 0.000 1.563 132 H HN 0.128 nan 8.280 nan 0.000 0.509 133 P HA -0.176 nan 4.420 nan 0.000 0.219 133 P C 1.657 178.954 177.300 -0.007 0.000 1.146 133 P CA 1.037 64.172 63.100 0.059 0.000 0.808 133 P CB 0.431 32.144 31.700 0.022 0.000 0.779 134 E N 0.435 120.657 120.200 0.038 0.000 2.409 134 E HA -0.194 4.163 4.350 0.013 0.000 0.198 134 E C 1.430 177.996 176.600 -0.056 0.000 1.024 134 E CA 1.118 57.508 56.400 -0.017 0.000 0.861 134 E CB -0.694 29.016 29.700 0.016 0.000 0.788 134 E HN 0.381 nan 8.360 nan 0.000 0.521 135 Q N 0.336 120.139 119.800 0.006 0.000 2.354 135 Q HA 0.243 4.590 4.340 0.013 0.000 0.203 135 Q C 0.686 176.499 176.000 -0.312 0.000 0.933 135 Q CA 0.716 56.510 55.803 -0.015 0.000 0.901 135 Q CB 0.736 29.624 28.738 0.251 0.000 1.007 135 Q HN 0.398 nan 8.270 nan 0.000 0.495 136 G N 0.608 109.078 108.800 -0.550 0.000 2.327 136 G HA2 0.253 4.220 3.960 0.013 0.000 0.291 136 G HA3 0.253 4.220 3.960 0.013 0.000 0.291 136 G C -1.804 172.248 174.900 -1.412 0.000 1.290 136 G CA -0.922 43.553 45.100 -1.042 0.000 0.857 136 G HN 0.151 nan 8.290 nan 0.000 0.520 137 R N -1.422 118.306 120.500 -1.286 0.000 2.710 137 R HA 0.752 5.099 4.340 0.013 0.000 0.270 137 R C -1.786 174.302 176.300 -0.352 0.000 1.021 137 R CA -0.963 54.709 56.100 -0.713 0.000 0.889 137 R CB 1.700 31.799 30.300 -0.335 0.000 1.243 137 R HN 1.035 nan 8.270 nan 0.000 0.464 138 L N 1.725 122.948 121.223 -0.001 0.000 2.292 138 L HA 0.488 4.835 4.340 0.013 0.000 0.284 138 L C -1.180 175.710 176.870 0.033 0.000 1.065 138 L CA -0.340 54.553 54.840 0.089 0.000 0.806 138 L CB 1.810 43.983 42.059 0.189 0.000 1.175 138 L HN 0.520 nan 8.230 nan 0.000 0.431 139 V N 7.042 126.967 119.914 0.018 0.000 2.448 139 V HA 0.519 4.647 4.120 0.013 0.000 0.295 139 V C -0.307 175.838 176.094 0.085 0.000 1.025 139 V CA -0.486 61.867 62.300 0.087 0.000 0.859 139 V CB 1.538 33.459 31.823 0.163 0.000 0.988 139 V HN 0.753 nan 8.190 nan 0.000 0.431 140 I N 3.539 124.207 120.570 0.165 0.000 2.534 140 I HA 0.444 4.622 4.170 0.013 0.000 0.288 140 I C -0.159 176.089 176.117 0.219 0.000 1.077 140 I CA -0.462 60.926 61.300 0.147 0.000 1.051 140 I CB 1.937 39.980 38.000 0.072 0.000 1.234 140 I HN 0.762 nan 8.210 nan 0.000 0.425 141 Q N 5.793 125.752 119.800 0.266 0.000 2.297 141 Q HA 0.194 4.541 4.340 0.013 0.000 0.267 141 Q C -0.773 175.211 176.000 -0.025 0.000 1.006 141 Q CA -0.561 55.242 55.803 -0.000 0.000 0.896 141 Q CB 1.120 29.785 28.738 -0.122 0.000 1.186 141 Q HN 0.675 nan 8.270 nan 0.000 0.392 142 L N 7.901 129.080 121.223 -0.074 0.000 2.559 142 L HA 0.121 4.469 4.340 0.013 0.000 0.274 142 L C -2.240 174.618 176.870 -0.021 0.000 1.205 142 L CA -0.719 54.107 54.840 -0.024 0.000 0.907 142 L CB 0.312 42.345 42.059 -0.044 0.000 1.153 142 L HN 0.592 nan 8.230 nan 0.000 0.490 143 P HA -0.013 nan 4.420 nan 0.000 0.265 143 P C 0.289 177.589 177.300 0.001 0.000 1.193 143 P CA 0.034 63.146 63.100 0.021 0.000 0.765 143 P CB 0.531 32.268 31.700 0.060 0.000 0.823 144 E N 3.869 124.063 120.200 -0.010 0.000 2.160 144 E HA -0.274 4.084 4.350 0.013 0.000 0.195 144 E C 1.659 178.251 176.600 -0.013 0.000 0.991 144 E CA 1.051 57.439 56.400 -0.021 0.000 0.810 144 E CB 0.043 29.732 29.700 -0.020 0.000 0.742 144 E HN 0.373 nan 8.360 nan 0.000 0.466 145 R N 0.213 120.712 120.500 -0.002 0.000 2.237 145 R HA -0.071 4.277 4.340 0.013 0.000 0.219 145 R C 1.750 178.047 176.300 -0.005 0.000 1.080 145 R CA 0.969 57.066 56.100 -0.004 0.000 0.995 145 R CB -0.238 30.062 30.300 -0.001 0.000 0.875 145 R HN 0.242 nan 8.270 nan 0.000 0.462 146 L N 1.033 122.257 121.223 0.001 0.000 2.607 146 L HA 0.238 4.585 4.340 0.013 0.000 0.228 146 L C 0.270 177.136 176.870 -0.006 0.000 1.123 146 L CA -0.615 54.228 54.840 0.005 0.000 0.890 146 L CB 0.218 42.296 42.059 0.032 0.000 1.103 146 L HN 0.139 nan 8.230 nan 0.000 0.468 147 L N 1.935 123.144 121.223 -0.023 0.000 2.410 147 L HA 0.295 4.642 4.340 0.013 0.000 0.273 147 L C -1.604 175.242 176.870 -0.041 0.000 1.144 147 L CA -1.159 53.652 54.840 -0.049 0.000 0.863 147 L CB 0.031 42.050 42.059 -0.067 0.000 1.140 147 L HN -0.129 nan 8.230 nan 0.000 0.463 148 P HA 0.000 nan 4.420 nan 0.000 0.216 148 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 148 P CB 0.000 31.680 31.700 -0.034 0.000 0.726