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 1ox9_1_D DATA FIRST_RESID 4 DATA SEQUENCE SQLTPRRPYL LRAFYEWLLD NQLTPHLVVD VTLPGVQVPM EYARDGQIVL DATA SEQUENCE NIAPRAVGNL ELANDEVRFN ARFGGIPRQV SVPLAAVLAI YARENGAGTM DATA SEQUENCE FEPEAAYD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.584 174.600 -0.027 0.000 1.055 4 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 4 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 5 Q N 1.610 121.394 119.800 -0.027 0.000 2.225 5 Q HA 0.566 4.906 4.340 -0.000 0.000 0.259 5 Q C 0.260 176.241 176.000 -0.033 0.000 0.872 5 Q CA -0.115 55.670 55.803 -0.030 0.000 1.042 5 Q CB 0.021 28.745 28.738 -0.023 0.000 1.142 5 Q HN 0.646 nan 8.270 nan 0.000 0.463 6 L N -0.413 120.788 121.223 -0.036 0.000 2.544 6 L HA 0.556 4.896 4.340 -0.000 0.000 0.256 6 L C 0.788 177.634 176.870 -0.041 0.000 1.097 6 L CA -1.248 53.572 54.840 -0.034 0.000 0.812 6 L CB 0.255 42.293 42.059 -0.036 0.000 1.440 6 L HN 0.089 nan 8.230 nan 0.000 0.496 7 T N -1.283 113.255 114.554 -0.027 0.000 2.898 7 T HA 0.308 4.658 4.350 -0.000 0.000 0.301 7 T C -2.223 172.467 174.700 -0.016 0.000 1.049 7 T CA -1.275 60.819 62.100 -0.011 0.000 1.095 7 T CB 0.466 69.364 68.868 0.049 0.000 0.976 7 T HN 0.414 nan 8.240 nan 0.000 0.539 8 P HA 0.264 nan 4.420 nan 0.000 0.271 8 P C 0.285 177.665 177.300 0.133 0.000 1.216 8 P CA -0.580 62.504 63.100 -0.027 0.000 0.771 8 P CB 1.111 32.676 31.700 -0.225 0.000 0.864 9 R N 1.684 122.261 120.500 0.128 0.000 2.115 9 R HA -0.068 4.272 4.340 -0.000 0.000 0.226 9 R C 2.459 178.937 176.300 0.298 0.000 1.100 9 R CA 0.798 57.013 56.100 0.191 0.000 0.980 9 R CB -0.381 29.992 30.300 0.122 0.000 0.875 9 R HN 0.488 nan 8.270 nan 0.000 0.445 10 R N 1.282 121.913 120.500 0.219 0.000 2.189 10 R HA -0.181 4.159 4.340 -0.000 0.000 0.252 10 R C -0.744 175.509 176.300 -0.078 0.000 1.134 10 R CA 2.317 58.442 56.100 0.041 0.000 0.954 10 R CB -1.121 29.155 30.300 -0.041 0.000 0.890 10 R HN 0.204 nan 8.270 nan 0.000 0.443 11 P HA -0.142 nan 4.420 nan 0.000 0.223 11 P C 0.544 177.781 177.300 -0.105 0.000 1.151 11 P CA 1.388 64.413 63.100 -0.124 0.000 0.787 11 P CB -0.095 31.506 31.700 -0.165 0.000 0.788 12 Y N 0.083 120.425 120.300 0.071 0.000 2.269 12 Y HA 0.034 4.584 4.550 -0.000 0.000 0.294 12 Y C 2.648 178.657 175.900 0.181 0.000 1.120 12 Y CA 0.799 58.963 58.100 0.107 0.000 1.159 12 Y CB -1.219 37.296 38.460 0.091 0.000 1.024 12 Y HN -0.237 nan 8.280 nan 0.000 0.532 13 L N -0.709 120.759 121.223 0.408 0.000 2.275 13 L HA -0.170 4.169 4.340 -0.000 0.000 0.215 13 L C 2.204 179.437 176.870 0.606 0.000 1.119 13 L CA 0.535 55.676 54.840 0.502 0.000 0.790 13 L CB -0.438 41.945 42.059 0.540 0.000 0.919 13 L HN 0.256 nan 8.230 nan 0.000 0.443 14 L N -0.138 121.357 121.223 0.453 0.000 2.072 14 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 14 L C 2.676 179.772 176.870 0.376 0.000 1.079 14 L CA 1.628 56.740 54.840 0.454 0.000 0.752 14 L CB -0.410 41.725 42.059 0.127 0.000 0.906 14 L HN 0.073 nan 8.230 nan 0.000 0.436 15 R N -0.562 120.091 120.500 0.255 0.000 2.090 15 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 15 R C 2.259 178.743 176.300 0.306 0.000 1.110 15 R CA 1.053 57.295 56.100 0.237 0.000 0.973 15 R CB -0.578 29.793 30.300 0.118 0.000 0.869 15 R HN 0.507 nan 8.270 nan 0.000 0.440 16 A N 0.832 123.837 122.820 0.308 0.000 1.883 16 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 16 A C 1.871 179.583 177.584 0.212 0.000 1.186 16 A CA 1.329 53.500 52.037 0.224 0.000 0.624 16 A CB -0.611 18.508 19.000 0.197 0.000 0.822 16 A HN 0.203 nan 8.150 nan 0.000 0.444 17 F N -2.238 117.873 119.950 0.268 0.000 2.259 17 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 17 F C 2.146 178.171 175.800 0.375 0.000 1.088 17 F CA 1.235 59.442 58.000 0.344 0.000 1.358 17 F CB -0.621 38.547 39.000 0.279 0.000 1.040 17 F HN 0.396 nan 8.300 nan 0.000 0.505 18 Y N 1.588 122.100 120.300 0.354 0.000 2.070 18 Y HA -0.260 4.290 4.550 -0.000 0.000 0.280 18 Y C 2.403 178.396 175.900 0.154 0.000 1.148 18 Y CA 1.963 60.191 58.100 0.213 0.000 1.125 18 Y CB -0.510 38.041 38.460 0.152 0.000 0.975 18 Y HN 0.015 nan 8.280 nan 0.000 0.492 19 E N -0.856 119.441 120.200 0.163 0.000 2.031 19 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 19 E C 2.046 178.668 176.600 0.037 0.000 0.994 19 E CA 1.513 57.937 56.400 0.040 0.000 0.800 19 E CB -1.389 28.386 29.700 0.125 0.000 0.752 19 E HN 0.697 nan 8.360 nan 0.000 0.447 20 W N 2.332 123.585 121.300 -0.077 0.000 2.311 20 W HA -0.230 4.430 4.660 -0.000 0.000 0.326 20 W C 2.234 178.693 176.519 -0.100 0.000 1.239 20 W CA 1.851 59.126 57.345 -0.117 0.000 1.258 20 W CB -0.811 28.517 29.460 -0.221 0.000 1.165 20 W HN -0.029 nan 8.180 nan 0.000 0.466 21 L N 0.127 121.282 121.223 -0.113 0.000 2.034 21 L HA -0.350 3.990 4.340 -0.000 0.000 0.217 21 L C 2.682 179.339 176.870 -0.355 0.000 1.077 21 L CA 1.988 56.625 54.840 -0.339 0.000 0.769 21 L CB -1.226 40.807 42.059 -0.044 0.000 0.890 21 L HN 0.151 nan 8.230 nan 0.000 0.435 22 L N -0.738 120.306 121.223 -0.298 0.000 2.042 22 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 22 L C 2.095 178.823 176.870 -0.237 0.000 1.076 22 L CA 1.224 55.891 54.840 -0.288 0.000 0.749 22 L CB -0.712 41.140 42.059 -0.345 0.000 0.893 22 L HN 0.333 nan 8.230 nan 0.000 0.432 23 D N 0.099 120.365 120.400 -0.223 0.000 2.351 23 D HA -0.124 4.516 4.640 -0.000 0.000 0.216 23 D C 1.124 177.284 176.300 -0.233 0.000 0.968 23 D CA 0.913 54.805 54.000 -0.180 0.000 0.899 23 D CB -0.189 40.546 40.800 -0.109 0.000 0.907 23 D HN 0.376 nan 8.370 nan 0.000 0.514 24 N N 0.195 118.685 118.700 -0.350 0.000 2.230 24 N HA 0.019 4.759 4.740 -0.000 0.000 0.202 24 N C -0.466 174.900 175.510 -0.239 0.000 1.119 24 N CA -0.027 52.821 53.050 -0.337 0.000 0.851 24 N CB 0.544 38.709 38.487 -0.537 0.000 0.990 24 N HN -0.190 nan 8.380 nan 0.000 0.497 25 Q N -0.502 119.176 119.800 -0.203 0.000 2.481 25 Q HA -0.120 4.220 4.340 -0.000 0.000 0.283 25 Q C -1.189 174.720 176.000 -0.151 0.000 1.292 25 Q CA 0.686 56.398 55.803 -0.151 0.000 0.819 25 Q CB -1.899 26.769 28.738 -0.116 0.000 1.202 25 Q HN 0.427 nan 8.270 nan 0.000 0.446 26 L N -1.082 120.031 121.223 -0.185 0.000 2.319 26 L HA 0.678 5.018 4.340 -0.000 0.000 0.267 26 L C 0.423 177.221 176.870 -0.121 0.000 1.011 26 L CA -1.049 53.699 54.840 -0.154 0.000 0.818 26 L CB 1.853 43.796 42.059 -0.194 0.000 1.316 26 L HN -0.070 nan 8.230 nan 0.000 0.432 27 T N 1.602 116.110 114.554 -0.077 0.000 2.811 27 T HA 0.280 4.630 4.350 -0.000 0.000 0.309 27 T C -2.506 172.224 174.700 0.049 0.000 1.005 27 T CA -1.256 60.832 62.100 -0.019 0.000 0.955 27 T CB 0.735 69.607 68.868 0.006 0.000 0.970 27 T HN 0.221 nan 8.240 nan 0.000 0.496 28 P HA 0.167 nan 4.420 nan 0.000 0.265 28 P C -0.589 176.785 177.300 0.124 0.000 1.222 28 P CA -0.031 63.128 63.100 0.100 0.000 0.767 28 P CB 0.172 31.979 31.700 0.177 0.000 0.801 29 H N 2.413 121.284 119.070 -0.332 0.000 2.589 29 H HA 0.455 5.010 4.556 -0.000 0.000 0.335 29 H C -0.528 174.516 175.328 -0.475 0.000 1.019 29 H CA -0.665 55.090 56.048 -0.489 0.000 1.213 29 H CB 0.823 30.076 29.762 -0.849 0.000 1.472 29 H HN 0.235 nan 8.280 nan 0.000 0.508 30 L N 4.129 125.254 121.223 -0.163 0.000 2.307 30 L HA 0.457 4.797 4.340 -0.000 0.000 0.282 30 L C -0.841 176.051 176.870 0.037 0.000 1.051 30 L CA -0.534 54.290 54.840 -0.028 0.000 0.804 30 L CB 1.233 43.307 42.059 0.025 0.000 1.197 30 L HN 0.410 nan 8.230 nan 0.000 0.431 31 V N 5.625 125.604 119.914 0.108 0.000 2.398 31 V HA 0.572 4.692 4.120 -0.000 0.000 0.286 31 V C -0.359 175.803 176.094 0.113 0.000 1.026 31 V CA -0.587 61.798 62.300 0.141 0.000 0.868 31 V CB 1.660 33.598 31.823 0.192 0.000 0.982 31 V HN 0.539 nan 8.190 nan 0.000 0.443 32 V N 2.941 122.911 119.914 0.093 0.000 2.769 32 V HA 0.483 4.603 4.120 -0.000 0.000 0.312 32 V C -0.541 175.583 176.094 0.050 0.000 1.061 32 V CA -0.767 61.570 62.300 0.062 0.000 0.931 32 V CB 2.325 34.180 31.823 0.053 0.000 1.010 32 V HN 0.850 nan 8.190 nan 0.000 0.433 33 D N 2.295 122.711 120.400 0.027 0.000 2.428 33 D HA 0.197 4.837 4.640 -0.000 0.000 0.221 33 D C 0.944 177.249 176.300 0.009 0.000 1.123 33 D CA -0.309 53.704 54.000 0.021 0.000 0.869 33 D CB 1.690 42.499 40.800 0.014 0.000 1.032 33 D HN 0.418 nan 8.370 nan 0.000 0.506 34 V N 1.942 121.865 119.914 0.014 0.000 3.078 34 V HA -0.084 4.036 4.120 -0.000 0.000 0.265 34 V C 1.630 177.722 176.094 -0.003 0.000 1.122 34 V CA 1.253 63.555 62.300 0.003 0.000 1.141 34 V CB -0.975 30.853 31.823 0.008 0.000 0.735 34 V HN 0.418 nan 8.190 nan 0.000 0.498 35 T N 1.065 115.620 114.554 0.002 0.000 3.035 35 T HA 0.211 4.560 4.350 -0.000 0.000 0.268 35 T C 0.610 175.308 174.700 -0.004 0.000 1.109 35 T CA 0.373 62.474 62.100 0.000 0.000 1.119 35 T CB -0.340 68.531 68.868 0.006 0.000 0.900 35 T HN 0.286 nan 8.240 nan 0.000 0.503 36 L N 3.329 124.548 121.223 -0.007 0.000 2.397 36 L HA 0.290 4.630 4.340 -0.000 0.000 0.271 36 L C -1.759 175.102 176.870 -0.016 0.000 1.148 36 L CA -2.223 52.611 54.840 -0.010 0.000 0.825 36 L CB 0.077 42.125 42.059 -0.018 0.000 1.117 36 L HN -0.014 nan 8.230 nan 0.000 0.456 37 P HA 0.178 nan 4.420 nan 0.000 0.269 37 P C 0.576 177.863 177.300 -0.022 0.000 1.215 37 P CA 0.635 63.726 63.100 -0.015 0.000 0.780 37 P CB 1.077 32.772 31.700 -0.008 0.000 0.898 38 G N 0.989 109.772 108.800 -0.028 0.000 2.729 38 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.216 38 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.216 38 G C 0.014 174.883 174.900 -0.051 0.000 1.252 38 G CA 0.054 45.132 45.100 -0.037 0.000 0.751 38 G HN 0.587 nan 8.290 nan 0.000 0.527 39 V N 1.920 121.803 119.914 -0.051 0.000 2.780 39 V HA 0.168 4.287 4.120 -0.000 0.000 0.301 39 V C 0.655 176.707 176.094 -0.071 0.000 1.168 39 V CA 1.693 63.957 62.300 -0.061 0.000 1.305 39 V CB 0.766 32.561 31.823 -0.046 0.000 0.858 39 V HN 0.610 nan 8.190 nan 0.000 0.502 40 Q N 3.262 123.005 119.800 -0.095 0.000 2.771 40 Q HA 0.572 4.912 4.340 -0.000 0.000 0.247 40 Q C -0.823 175.094 176.000 -0.139 0.000 0.986 40 Q CA -0.310 55.428 55.803 -0.108 0.000 0.713 40 Q CB 1.954 30.624 28.738 -0.113 0.000 1.241 40 Q HN 0.798 nan 8.270 nan 0.000 0.488 41 V N -1.298 118.534 119.914 -0.136 0.000 3.130 41 V HA 0.728 4.848 4.120 -0.000 0.000 0.310 41 V C -2.696 173.260 176.094 -0.230 0.000 1.158 41 V CA -2.554 59.625 62.300 -0.201 0.000 1.029 41 V CB 1.877 33.617 31.823 -0.138 0.000 1.057 41 V HN 0.401 nan 8.190 nan 0.000 0.436 42 P HA 0.230 nan 4.420 nan 0.000 0.268 42 P C 0.928 178.195 177.300 -0.055 0.000 1.541 42 P CA -0.241 62.702 63.100 -0.262 0.000 1.093 42 P CB 0.924 32.318 31.700 -0.510 0.000 1.551 43 M N 1.449 121.027 119.600 -0.037 0.000 2.192 43 M HA -0.199 4.281 4.480 -0.000 0.000 0.259 43 M C 1.862 178.173 176.300 0.018 0.000 1.071 43 M CA 1.626 56.924 55.300 -0.003 0.000 1.082 43 M CB -1.352 31.237 32.600 -0.018 0.000 1.373 43 M HN 0.430 nan 8.290 nan 0.000 0.408 44 E N -0.069 120.138 120.200 0.012 0.000 2.130 44 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 44 E C 1.689 178.210 176.600 -0.132 0.000 0.998 44 E CA 1.551 57.906 56.400 -0.075 0.000 0.806 44 E CB -0.107 29.515 29.700 -0.130 0.000 0.738 44 E HN 0.580 nan 8.360 nan 0.000 0.459 45 Y N 0.401 120.677 120.300 -0.040 0.000 2.457 45 Y HA 0.136 4.686 4.550 -0.000 0.000 0.292 45 Y C 1.293 177.206 175.900 0.021 0.000 1.125 45 Y CA 0.397 58.502 58.100 0.009 0.000 1.254 45 Y CB -0.317 38.160 38.460 0.028 0.000 1.012 45 Y HN 0.038 nan 8.280 nan 0.000 0.555 46 A N 1.086 123.983 122.820 0.127 0.000 2.492 46 A HA 0.399 4.719 4.320 -0.000 0.000 0.236 46 A C 0.137 177.754 177.584 0.056 0.000 1.078 46 A CA 0.040 52.127 52.037 0.082 0.000 0.773 46 A CB 0.084 19.111 19.000 0.046 0.000 1.023 46 A HN 0.429 nan 8.150 nan 0.000 0.504 47 R N 0.157 120.690 120.500 0.055 0.000 2.572 47 R HA 0.388 4.728 4.340 -0.000 0.000 0.273 47 R C -1.516 174.808 176.300 0.040 0.000 1.168 47 R CA -0.121 56.004 56.100 0.042 0.000 1.021 47 R CB 0.986 31.316 30.300 0.049 0.000 1.249 47 R HN 0.813 nan 8.270 nan 0.000 0.423 48 D N 2.641 123.058 120.400 0.028 0.000 2.870 48 D HA -0.157 4.483 4.640 -0.000 0.000 0.228 48 D C 0.678 176.995 176.300 0.028 0.000 1.147 48 D CA 1.925 55.940 54.000 0.026 0.000 0.757 48 D CB -1.138 39.679 40.800 0.029 0.000 1.091 48 D HN 1.044 nan 8.370 nan 0.000 0.429 49 G N -0.947 107.869 108.800 0.026 0.000 2.153 49 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 49 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 49 G C 0.110 175.030 174.900 0.033 0.000 0.994 49 G CA 0.718 45.833 45.100 0.025 0.000 0.698 49 G HN 0.582 nan 8.290 nan 0.000 0.521 50 Q N -1.249 118.578 119.800 0.046 0.000 2.501 50 Q HA 0.810 5.150 4.340 -0.000 0.000 0.288 50 Q C -0.743 175.304 176.000 0.078 0.000 1.051 50 Q CA -0.887 54.951 55.803 0.060 0.000 0.788 50 Q CB 2.899 31.677 28.738 0.067 0.000 1.469 50 Q HN 0.384 nan 8.270 nan 0.000 0.416 51 I N 0.446 121.071 120.570 0.091 0.000 2.802 51 I HA 0.539 4.708 4.170 -0.000 0.000 0.298 51 I C -1.622 174.571 176.117 0.127 0.000 1.176 51 I CA -1.081 60.291 61.300 0.119 0.000 1.025 51 I CB 2.149 40.216 38.000 0.111 0.000 1.243 51 I HN 0.400 nan 8.210 nan 0.000 0.424 52 V N 7.121 127.121 119.914 0.142 0.000 2.495 52 V HA 0.521 4.640 4.120 -0.000 0.000 0.298 52 V C -0.382 175.743 176.094 0.052 0.000 1.031 52 V CA -0.522 61.847 62.300 0.116 0.000 0.871 52 V CB 1.610 33.531 31.823 0.164 0.000 0.988 52 V HN 0.466 nan 8.190 nan 0.000 0.432 53 L N 3.669 124.875 121.223 -0.028 0.000 2.362 53 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 53 L C -0.150 176.479 176.870 -0.402 0.000 1.002 53 L CA -0.627 54.144 54.840 -0.115 0.000 0.818 53 L CB 2.030 44.147 42.059 0.096 0.000 1.298 53 L HN 0.538 nan 8.230 nan 0.000 0.420 54 N N 3.821 122.215 118.700 -0.510 0.000 2.437 54 N HA 0.250 4.989 4.740 -0.000 0.000 0.243 54 N C -0.066 175.165 175.510 -0.464 0.000 1.041 54 N CA -0.322 52.358 53.050 -0.617 0.000 0.940 54 N CB 0.948 39.138 38.487 -0.494 0.000 1.133 54 N HN 0.667 nan 8.380 nan 0.000 0.506 55 I N 0.793 121.135 120.570 -0.381 0.000 3.805 55 I HA 0.480 4.649 4.170 -0.000 0.000 0.337 55 I C 0.471 176.545 176.117 -0.071 0.000 1.539 55 I CA -0.860 60.190 61.300 -0.416 0.000 1.176 55 I CB 0.331 38.044 38.000 -0.479 0.000 1.248 55 I HN 0.199 nan 8.210 nan 0.000 0.437 56 A N 2.969 125.754 122.820 -0.058 0.000 2.386 56 A HA 0.403 4.723 4.320 -0.000 0.000 0.248 56 A C -1.304 176.283 177.584 0.004 0.000 1.082 56 A CA -1.165 50.876 52.037 0.007 0.000 0.789 56 A CB -0.408 18.573 19.000 -0.032 0.000 1.025 56 A HN 0.396 nan 8.150 nan 0.000 0.490 57 P HA -0.106 nan 4.420 nan 0.000 0.261 57 P C 0.491 177.784 177.300 -0.012 0.000 1.288 57 P CA 1.036 64.154 63.100 0.029 0.000 0.751 57 P CB 0.014 31.723 31.700 0.015 0.000 1.103 58 R N -1.223 119.256 120.500 -0.036 0.000 2.646 58 R HA 0.315 4.655 4.340 -0.000 0.000 0.226 58 R C 1.931 178.192 176.300 -0.065 0.000 0.928 58 R CA 0.644 56.718 56.100 -0.043 0.000 1.010 58 R CB -0.308 29.968 30.300 -0.040 0.000 1.516 58 R HN -0.027 nan 8.270 nan 0.000 0.621 59 A N 0.917 123.679 122.820 -0.096 0.000 2.021 59 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 59 A C 0.724 178.211 177.584 -0.162 0.000 1.163 59 A CA 0.854 52.805 52.037 -0.143 0.000 0.676 59 A CB 0.075 18.960 19.000 -0.191 0.000 0.818 59 A HN 0.147 nan 8.150 nan 0.000 0.453 60 V N -3.844 115.977 119.914 -0.155 0.000 2.919 60 V HA 0.854 4.973 4.120 -0.000 0.000 0.316 60 V C 0.044 176.122 176.094 -0.027 0.000 1.077 60 V CA -0.334 61.895 62.300 -0.118 0.000 0.977 60 V CB 1.336 32.995 31.823 -0.274 0.000 1.039 60 V HN 0.431 nan 8.190 nan 0.000 0.441 61 G N 0.848 109.669 108.800 0.035 0.000 2.544 61 G HA2 0.578 4.538 3.960 -0.000 0.000 0.313 61 G HA3 0.578 4.538 3.960 -0.000 0.000 0.313 61 G C -0.504 174.439 174.900 0.072 0.000 1.316 61 G CA -0.682 44.442 45.100 0.040 0.000 0.944 61 G HN 1.243 nan 8.290 nan 0.000 0.489 62 N N -0.968 117.765 118.700 0.055 0.000 2.814 62 N HA -0.156 4.583 4.740 -0.000 0.000 0.247 62 N C -0.096 175.464 175.510 0.084 0.000 1.089 62 N CA 0.297 53.381 53.050 0.056 0.000 0.682 62 N CB -1.375 37.140 38.487 0.047 0.000 0.970 62 N HN 0.694 nan 8.380 nan 0.000 0.554 63 L N 0.195 121.463 121.223 0.074 0.000 2.499 63 L HA 0.220 4.560 4.340 -0.000 0.000 0.273 63 L C 0.526 177.416 176.870 0.032 0.000 1.195 63 L CA 0.649 55.534 54.840 0.075 0.000 0.882 63 L CB 0.497 42.541 42.059 -0.025 0.000 1.133 63 L HN 0.230 nan 8.230 nan 0.000 0.483 64 E N 4.791 125.015 120.200 0.040 0.000 2.593 64 E HA 0.270 4.620 4.350 -0.000 0.000 0.232 64 E C -1.005 175.571 176.600 -0.040 0.000 1.026 64 E CA -0.155 56.240 56.400 -0.008 0.000 0.772 64 E CB 0.527 30.221 29.700 -0.010 0.000 1.310 64 E HN 0.649 nan 8.360 nan 0.000 0.413 65 L N 3.404 124.576 121.223 -0.086 0.000 2.423 65 L HA 0.371 4.711 4.340 -0.000 0.000 0.249 65 L C 0.687 177.491 176.870 -0.110 0.000 1.276 65 L CA -0.452 54.318 54.840 -0.117 0.000 1.199 65 L CB -0.257 41.692 42.059 -0.184 0.000 1.407 65 L HN 0.474 nan 8.230 nan 0.000 0.410 66 A N 1.547 124.311 122.820 -0.094 0.000 2.256 66 A HA 0.169 4.489 4.320 -0.000 0.000 0.276 66 A C 0.983 178.490 177.584 -0.129 0.000 1.259 66 A CA -0.041 51.936 52.037 -0.099 0.000 0.813 66 A CB 0.287 19.245 19.000 -0.070 0.000 1.200 66 A HN 0.662 nan 8.150 nan 0.000 0.506 67 N N -1.164 117.466 118.700 -0.116 0.000 2.405 67 N HA -0.076 4.664 4.740 -0.000 0.000 0.175 67 N C 0.420 175.910 175.510 -0.034 0.000 1.051 67 N CA 0.786 53.770 53.050 -0.110 0.000 0.899 67 N CB 0.136 38.570 38.487 -0.089 0.000 1.000 67 N HN 0.772 nan 8.380 nan 0.000 0.451 68 D N 0.475 120.857 120.400 -0.030 0.000 2.323 68 D HA -0.037 4.602 4.640 -0.000 0.000 0.218 68 D C 0.289 176.566 176.300 -0.038 0.000 0.973 68 D CA 0.724 54.722 54.000 -0.003 0.000 0.890 68 D CB 0.089 40.888 40.800 -0.002 0.000 1.011 68 D HN 0.427 nan 8.370 nan 0.000 0.499 69 E N -0.219 119.943 120.200 -0.063 0.000 2.375 69 E HA 0.466 4.816 4.350 -0.000 0.000 0.280 69 E C -1.359 175.191 176.600 -0.083 0.000 0.972 69 E CA -1.033 55.319 56.400 -0.081 0.000 0.782 69 E CB 1.953 31.608 29.700 -0.076 0.000 1.229 69 E HN -0.182 nan 8.360 nan 0.000 0.439 70 V N 1.959 121.824 119.914 -0.082 0.000 2.732 70 V HA 0.498 4.618 4.120 -0.000 0.000 0.297 70 V C 0.166 176.206 176.094 -0.090 0.000 1.060 70 V CA -0.263 62.010 62.300 -0.044 0.000 1.038 70 V CB 0.796 32.634 31.823 0.024 0.000 1.003 70 V HN 0.622 nan 8.190 nan 0.000 0.481 71 R N 3.394 123.862 120.500 -0.053 0.000 2.584 71 R HA 0.728 5.068 4.340 -0.000 0.000 0.276 71 R C -1.592 174.688 176.300 -0.033 0.000 1.046 71 R CA -0.479 55.516 56.100 -0.175 0.000 0.906 71 R CB 2.371 32.602 30.300 -0.114 0.000 1.215 71 R HN 0.733 nan 8.270 nan 0.000 0.449 72 F N -1.266 118.661 119.950 -0.039 0.000 2.799 72 F HA 0.430 4.956 4.527 -0.000 0.000 0.316 72 F C -1.757 174.034 175.800 -0.015 0.000 1.155 72 F CA -1.321 56.658 58.000 -0.035 0.000 0.916 72 F CB 1.071 40.040 39.000 -0.051 0.000 1.294 72 F HN 0.172 nan 8.300 nan 0.000 0.447 73 N N 1.581 120.448 118.700 0.279 0.000 2.444 73 N HA 0.709 5.448 4.740 -0.000 0.000 0.262 73 N C -0.969 174.674 175.510 0.223 0.000 0.974 73 N CA -0.261 52.900 53.050 0.185 0.000 0.933 73 N CB 1.886 40.425 38.487 0.088 0.000 1.137 73 N HN 1.023 nan 8.380 nan 0.000 0.498 74 A N 2.333 125.290 122.820 0.229 0.000 2.384 74 A HA 0.740 5.060 4.320 -0.000 0.000 0.312 74 A C -0.372 177.159 177.584 -0.089 0.000 1.113 74 A CA -0.891 51.153 52.037 0.012 0.000 0.779 74 A CB 1.553 20.515 19.000 -0.063 0.000 1.307 74 A HN 0.635 nan 8.150 nan 0.000 0.436 75 R N 0.517 120.869 120.500 -0.246 0.000 2.387 75 R HA 0.623 4.963 4.340 -0.000 0.000 0.314 75 R C -2.042 174.044 176.300 -0.357 0.000 0.958 75 R CA -0.277 55.730 56.100 -0.155 0.000 0.846 75 R CB 0.793 31.050 30.300 -0.072 0.000 1.147 75 R HN 0.382 nan 8.270 nan 0.000 0.447 76 F N 1.447 121.333 119.950 -0.106 0.000 2.361 76 F HA 0.385 4.912 4.527 -0.000 0.000 0.364 76 F C 1.310 177.113 175.800 0.005 0.000 1.117 76 F CA -0.145 57.740 58.000 -0.191 0.000 1.071 76 F CB 1.910 40.599 39.000 -0.519 0.000 1.188 76 F HN 0.974 nan 8.300 nan 0.000 0.464 77 G N 1.732 110.642 108.800 0.185 0.000 2.179 77 G HA2 0.009 3.969 3.960 -0.000 0.000 0.257 77 G HA3 0.009 3.969 3.960 -0.000 0.000 0.257 77 G C 1.124 176.090 174.900 0.109 0.000 1.010 77 G CA 0.374 45.590 45.100 0.193 0.000 0.736 77 G HN 1.757 nan 8.290 nan 0.000 0.513 78 G N -1.777 107.059 108.800 0.060 0.000 2.234 78 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.235 78 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.235 78 G C 0.320 175.247 174.900 0.045 0.000 0.997 78 G CA 0.370 45.491 45.100 0.035 0.000 0.623 78 G HN 1.350 nan 8.290 nan 0.000 0.514 79 I N 4.432 125.050 120.570 0.081 0.000 2.396 79 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 79 I C -1.257 174.916 176.117 0.092 0.000 1.056 79 I CA -2.530 58.821 61.300 0.084 0.000 1.365 79 I CB 0.787 38.850 38.000 0.105 0.000 1.407 79 I HN -0.015 nan 8.210 nan 0.000 0.509 80 P HA 0.170 nan 4.420 nan 0.000 0.268 80 P C -0.615 176.739 177.300 0.089 0.000 1.205 80 P CA -0.451 62.686 63.100 0.062 0.000 0.771 80 P CB 0.992 32.715 31.700 0.037 0.000 0.858 81 R N 1.450 122.019 120.500 0.116 0.000 2.579 81 R HA 0.212 4.552 4.340 -0.000 0.000 0.260 81 R C -0.962 175.391 176.300 0.089 0.000 1.103 81 R CA -0.567 55.598 56.100 0.108 0.000 0.942 81 R CB 1.330 31.725 30.300 0.158 0.000 1.251 81 R HN 0.328 nan 8.270 nan 0.000 0.450 82 Q N 1.634 121.442 119.800 0.013 0.000 2.314 82 Q HA 0.405 4.745 4.340 -0.000 0.000 0.258 82 Q C -0.804 175.122 176.000 -0.124 0.000 0.954 82 Q CA -0.267 55.507 55.803 -0.048 0.000 0.890 82 Q CB 1.876 30.579 28.738 -0.059 0.000 1.210 82 Q HN 0.301 nan 8.270 nan 0.000 0.410 83 V N 1.421 121.163 119.914 -0.287 0.000 2.604 83 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 83 V C -0.693 175.105 176.094 -0.494 0.000 1.043 83 V CA -0.703 61.334 62.300 -0.439 0.000 0.888 83 V CB 2.118 33.505 31.823 -0.727 0.000 0.995 83 V HN 0.720 nan 8.190 nan 0.000 0.429 84 S N 3.340 118.843 115.700 -0.327 0.000 2.733 84 S HA 0.686 5.156 4.470 -0.000 0.000 0.294 84 S C -1.156 173.332 174.600 -0.187 0.000 1.149 84 S CA -0.425 57.628 58.200 -0.245 0.000 1.034 84 S CB 1.235 64.338 63.200 -0.162 0.000 1.015 84 S HN 0.520 nan 8.310 nan 0.000 0.486 85 V N 7.389 127.201 119.914 -0.170 0.000 2.349 85 V HA 0.524 4.644 4.120 -0.000 0.000 0.284 85 V C -2.150 173.883 176.094 -0.102 0.000 1.014 85 V CA -1.945 60.288 62.300 -0.111 0.000 0.826 85 V CB 1.215 32.996 31.823 -0.070 0.000 1.009 85 V HN 0.708 nan 8.190 nan 0.000 0.431 86 P HA 0.089 nan 4.420 nan 0.000 0.269 86 P C 0.809 178.018 177.300 -0.150 0.000 1.215 86 P CA -0.233 62.809 63.100 -0.096 0.000 0.780 86 P CB 1.347 33.005 31.700 -0.070 0.000 0.898 87 L N 1.517 122.626 121.223 -0.189 0.000 2.275 87 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 87 L C 2.429 178.927 176.870 -0.620 0.000 1.119 87 L CA 1.859 56.483 54.840 -0.359 0.000 0.790 87 L CB -1.791 40.076 42.059 -0.320 0.000 0.919 87 L HN 0.417 nan 8.230 nan 0.000 0.443 88 A N -0.289 122.241 122.820 -0.483 0.000 1.969 88 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 88 A C 2.453 179.883 177.584 -0.257 0.000 1.169 88 A CA 1.510 53.286 52.037 -0.436 0.000 0.635 88 A CB -0.334 18.605 19.000 -0.102 0.000 0.810 88 A HN 0.394 nan 8.150 nan 0.000 0.445 89 A N -0.650 122.063 122.820 -0.178 0.000 2.016 89 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 89 A C 1.291 178.827 177.584 -0.079 0.000 1.162 89 A CA 0.862 52.841 52.037 -0.098 0.000 0.662 89 A CB -0.803 18.157 19.000 -0.067 0.000 0.812 89 A HN 0.875 nan 8.150 nan 0.000 0.450 90 V N 1.848 121.685 119.914 -0.128 0.000 2.425 90 V HA 0.146 4.266 4.120 -0.000 0.000 0.276 90 V C 0.934 177.044 176.094 0.026 0.000 1.017 90 V CA 0.140 62.406 62.300 -0.057 0.000 1.062 90 V CB -0.040 31.707 31.823 -0.126 0.000 0.997 90 V HN 0.456 nan 8.190 nan 0.000 0.476 91 L N 6.442 127.738 121.223 0.120 0.000 2.202 91 L HA 0.544 4.883 4.340 -0.000 0.000 0.205 91 L C 0.968 178.004 176.870 0.278 0.000 1.083 91 L CA 0.942 55.884 54.840 0.170 0.000 0.790 91 L CB -0.322 41.802 42.059 0.109 0.000 0.942 91 L HN 0.792 nan 8.230 nan 0.000 0.452 92 A N -0.408 122.578 122.820 0.277 0.000 2.586 92 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 92 A C -1.780 175.888 177.584 0.140 0.000 1.062 92 A CA -0.393 51.721 52.037 0.128 0.000 0.666 92 A CB 1.635 20.663 19.000 0.047 0.000 1.281 92 A HN -0.011 nan 8.150 nan 0.000 0.421 93 I N 0.490 121.035 120.570 -0.043 0.000 2.730 93 I HA 0.852 5.022 4.170 -0.000 0.000 0.298 93 I C -1.208 174.955 176.117 0.077 0.000 1.089 93 I CA -0.729 60.587 61.300 0.027 0.000 1.041 93 I CB 2.068 40.143 38.000 0.126 0.000 1.235 93 I HN 1.090 nan 8.210 nan 0.000 0.423 94 Y N 4.835 125.193 120.300 0.097 0.000 2.871 94 Y HA 0.811 5.361 4.550 -0.000 0.000 0.331 94 Y C -1.615 174.339 175.900 0.091 0.000 1.378 94 Y CA -1.211 56.944 58.100 0.091 0.000 1.079 94 Y CB 0.563 39.045 38.460 0.036 0.000 1.441 94 Y HN 0.563 nan 8.280 nan 0.000 0.446 95 A N 2.039 125.126 122.820 0.446 0.000 2.271 95 A HA 0.510 4.830 4.320 -0.000 0.000 0.317 95 A C 1.058 178.778 177.584 0.226 0.000 1.245 95 A CA -0.745 51.409 52.037 0.195 0.000 0.857 95 A CB 0.970 20.011 19.000 0.069 0.000 1.175 95 A HN 0.815 nan 8.150 nan 0.000 0.512 96 R N 1.668 122.112 120.500 -0.094 0.000 2.117 96 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 96 R C 1.091 177.335 176.300 -0.092 0.000 1.143 96 R CA 2.077 58.017 56.100 -0.267 0.000 0.968 96 R CB 0.103 29.986 30.300 -0.695 0.000 0.863 96 R HN 0.903 nan 8.270 nan 0.000 0.444 97 E N -0.044 120.115 120.200 -0.069 0.000 2.489 97 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 97 E C 0.149 176.727 176.600 -0.036 0.000 1.057 97 E CA 0.837 57.206 56.400 -0.051 0.000 0.866 97 E CB -0.056 29.611 29.700 -0.055 0.000 0.916 97 E HN 0.607 nan 8.360 nan 0.000 0.500 98 N N -1.894 116.794 118.700 -0.021 0.000 1.837 98 N HA 0.041 4.781 4.740 -0.000 0.000 0.228 98 N C 1.121 176.618 175.510 -0.023 0.000 1.442 98 N CA 0.520 53.557 53.050 -0.022 0.000 0.706 98 N CB -0.010 38.468 38.487 -0.016 0.000 1.030 98 N HN 0.109 nan 8.380 nan 0.000 0.553 99 G N 0.022 108.809 108.800 -0.022 0.000 2.199 99 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.254 99 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.254 99 G C 0.465 175.393 174.900 0.046 0.000 0.982 99 G CA 0.424 45.471 45.100 -0.088 0.000 0.632 99 G HN 1.104 nan 8.290 nan 0.000 0.529 100 A N 0.217 123.109 122.820 0.120 0.000 2.546 100 A HA 0.705 5.025 4.320 -0.000 0.000 0.243 100 A C 1.262 179.051 177.584 0.342 0.000 1.063 100 A CA 1.823 53.996 52.037 0.228 0.000 0.757 100 A CB 0.217 19.354 19.000 0.228 0.000 0.991 100 A HN 2.416 nan 8.150 nan 0.000 0.503 101 G N -0.288 108.733 108.800 0.370 0.000 2.351 101 G HA2 0.516 4.476 3.960 -0.000 0.000 0.279 101 G HA3 0.516 4.476 3.960 -0.000 0.000 0.279 101 G C -0.539 174.318 174.900 -0.071 0.000 1.297 101 G CA 0.221 45.505 45.100 0.306 0.000 0.886 101 G HN 1.577 nan 8.290 nan 0.000 0.493 102 T N -0.554 113.701 114.554 -0.498 0.000 2.903 102 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 102 T C -0.587 173.762 174.700 -0.585 0.000 1.093 102 T CA -0.489 61.222 62.100 -0.650 0.000 1.002 102 T CB 1.522 69.682 68.868 -1.180 0.000 1.127 102 T HN 0.517 nan 8.240 nan 0.000 0.488 103 M N 4.453 123.821 119.600 -0.387 0.000 2.385 103 M HA 0.346 4.826 4.480 -0.000 0.000 0.346 103 M C -0.934 175.246 176.300 -0.199 0.000 1.180 103 M CA -0.547 54.610 55.300 -0.238 0.000 1.154 103 M CB -0.323 32.217 32.600 -0.100 0.000 1.251 103 M HN 0.641 nan 8.290 nan 0.000 0.430 104 F N 3.678 123.596 119.950 -0.054 0.000 2.548 104 F HA -0.137 4.389 4.527 -0.000 0.000 0.403 104 F C 1.587 177.391 175.800 0.005 0.000 1.004 104 F CA 0.614 58.597 58.000 -0.028 0.000 1.177 104 F CB -0.080 38.906 39.000 -0.023 0.000 0.974 104 F HN 0.475 nan 8.300 nan 0.000 0.541 105 E N 5.926 126.250 120.200 0.206 0.000 2.397 105 E HA 0.287 4.637 4.350 -0.000 0.000 0.254 105 E C -2.612 174.088 176.600 0.167 0.000 1.231 105 E CA -1.657 54.827 56.400 0.140 0.000 0.954 105 E CB -0.382 29.382 29.700 0.107 0.000 1.024 105 E HN 0.249 nan 8.360 nan 0.000 0.481 106 P HA 0.345 nan 4.420 nan 0.000 0.284 106 P C -0.918 176.461 177.300 0.132 0.000 1.258 106 P CA -0.350 62.835 63.100 0.141 0.000 0.824 106 P CB 1.287 33.046 31.700 0.098 0.000 1.038 107 E N 0.073 120.366 120.200 0.154 0.000 2.340 107 E HA 0.426 4.776 4.350 -0.000 0.000 0.273 107 E C 0.523 177.105 176.600 -0.030 0.000 0.891 107 E CA -0.892 55.533 56.400 0.041 0.000 0.757 107 E CB 2.141 31.834 29.700 -0.013 0.000 1.231 107 E HN 0.368 nan 8.360 nan 0.000 0.439 108 A N 1.888 124.670 122.820 -0.063 0.000 2.024 108 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 108 A C 2.009 179.518 177.584 -0.125 0.000 1.164 108 A CA 2.082 54.080 52.037 -0.065 0.000 0.643 108 A CB -0.536 18.433 19.000 -0.053 0.000 0.806 108 A HN 0.653 nan 8.150 nan 0.000 0.451 109 A N -0.781 121.874 122.820 -0.276 0.000 1.865 109 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 109 A C 1.815 179.217 177.584 -0.304 0.000 1.191 109 A CA 1.441 53.245 52.037 -0.389 0.000 0.623 109 A CB -0.825 17.754 19.000 -0.702 0.000 0.826 109 A HN 0.676 nan 8.150 nan 0.000 0.444 110 Y N 0.575 120.874 120.300 -0.001 0.000 2.470 110 Y HA 0.294 4.843 4.550 -0.000 0.000 0.302 110 Y C -0.108 175.792 175.900 0.001 0.000 1.194 110 Y CA -0.373 57.724 58.100 -0.005 0.000 1.271 110 Y CB -0.649 37.805 38.460 -0.009 0.000 1.092 110 Y HN 0.433 nan 8.280 nan 0.000 0.513 111 D N 0.000 120.444 120.400 0.073 0.000 6.856 111 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 111 D CA 0.000 54.032 54.000 0.053 0.000 0.868 111 D CB 0.000 40.832 40.800 0.054 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683