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 1g7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FHSTPRTFGG DATA SEQUENCE GTKLEIK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.031 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.823 40.800 0.038 0.000 0.688 2 I N 1.149 121.735 120.570 0.028 0.000 2.441 2 I HA 0.264 4.438 4.170 0.007 0.000 0.287 2 I C 0.025 176.150 176.117 0.014 0.000 1.049 2 I CA -0.387 60.886 61.300 -0.045 0.000 1.381 2 I CB 0.912 38.752 38.000 -0.267 0.000 1.409 2 I HN -0.011 nan 8.210 nan 0.000 0.523 3 V N 7.638 127.558 119.914 0.010 0.000 2.667 3 V HA 0.442 4.566 4.120 0.007 0.000 0.308 3 V C -0.009 176.109 176.094 0.040 0.000 1.048 3 V CA -0.703 61.624 62.300 0.044 0.000 0.928 3 V CB 2.136 33.984 31.823 0.042 0.000 1.004 3 V HN 0.451 nan 8.190 nan 0.000 0.444 4 L N 3.184 124.448 121.223 0.068 0.000 2.307 4 L HA 0.560 4.904 4.340 0.007 0.000 0.284 4 L C -0.135 176.783 176.870 0.081 0.000 1.023 4 L CA -0.237 54.643 54.840 0.066 0.000 0.810 4 L CB 1.968 44.066 42.059 0.065 0.000 1.231 4 L HN 0.580 nan 8.230 nan 0.000 0.423 5 T N 2.705 117.307 114.554 0.080 0.000 2.772 5 T HA 0.285 4.639 4.350 0.007 0.000 0.288 5 T C -0.448 174.317 174.700 0.108 0.000 0.994 5 T CA -0.371 61.781 62.100 0.087 0.000 0.951 5 T CB 1.378 70.288 68.868 0.070 0.000 0.933 5 T HN 0.491 nan 8.240 nan 0.000 0.447 6 Q N 2.626 122.500 119.800 0.123 0.000 2.282 6 Q HA 0.657 5.001 4.340 0.007 0.000 0.260 6 Q C -0.841 175.237 176.000 0.130 0.000 0.964 6 Q CA -0.618 55.279 55.803 0.157 0.000 0.880 6 Q CB 0.931 29.778 28.738 0.182 0.000 1.286 6 Q HN 0.778 nan 8.270 nan 0.000 0.445 7 S N 3.249 119.029 115.700 0.133 0.000 2.556 7 S HA 0.719 5.193 4.470 0.007 0.000 0.271 7 S C -2.881 171.767 174.600 0.081 0.000 1.135 7 S CA -1.256 56.999 58.200 0.091 0.000 0.858 7 S CB 2.000 65.242 63.200 0.071 0.000 1.114 7 S HN 0.550 nan 8.310 nan 0.000 0.468 8 P HA 0.442 nan 4.420 nan 0.000 0.280 8 P C 0.580 177.912 177.300 0.053 0.000 1.272 8 P CA -0.546 62.582 63.100 0.047 0.000 0.819 8 P CB 1.046 32.764 31.700 0.030 0.000 1.122 9 A N 0.266 123.115 122.820 0.049 0.000 2.014 9 A HA 0.067 4.391 4.320 0.007 0.000 0.218 9 A C 1.273 178.885 177.584 0.046 0.000 1.163 9 A CA 1.348 53.414 52.037 0.049 0.000 0.652 9 A CB -0.555 18.472 19.000 0.046 0.000 0.808 9 A HN 0.582 nan 8.150 nan 0.000 0.449 10 S N -1.980 113.747 115.700 0.046 0.000 2.556 10 S HA 0.714 5.188 4.470 0.007 0.000 0.271 10 S C -1.610 173.018 174.600 0.046 0.000 1.135 10 S CA -0.515 57.716 58.200 0.052 0.000 0.858 10 S CB 1.083 64.313 63.200 0.049 0.000 1.114 10 S HN 0.275 nan 8.310 nan 0.000 0.468 11 L N 2.288 123.546 121.223 0.058 0.000 2.464 11 L HA 0.541 4.885 4.340 0.007 0.000 0.266 11 L C -0.809 176.109 176.870 0.079 0.000 0.965 11 L CA -0.424 54.444 54.840 0.046 0.000 0.833 11 L CB 2.515 44.584 42.059 0.017 0.000 1.296 11 L HN 0.563 nan 8.230 nan 0.000 0.405 12 S N 2.202 117.943 115.700 0.069 0.000 2.433 12 S HA 0.871 5.345 4.470 0.007 0.000 0.310 12 S C -0.397 174.262 174.600 0.100 0.000 1.097 12 S CA -0.516 57.740 58.200 0.092 0.000 1.103 12 S CB 1.612 64.847 63.200 0.057 0.000 0.992 12 S HN 0.663 nan 8.310 nan 0.000 0.469 13 A N 2.652 125.580 122.820 0.181 0.000 2.594 13 A HA 0.875 5.199 4.320 0.007 0.000 0.291 13 A C -0.602 177.144 177.584 0.270 0.000 1.105 13 A CA -0.749 51.384 52.037 0.161 0.000 0.694 13 A CB 1.484 20.531 19.000 0.079 0.000 1.291 13 A HN 0.585 nan 8.150 nan 0.000 0.410 14 S N -0.375 115.431 115.700 0.176 0.000 2.578 14 S HA 0.557 5.031 4.470 0.007 0.000 0.301 14 S C -0.026 174.685 174.600 0.184 0.000 1.091 14 S CA -0.575 57.740 58.200 0.193 0.000 1.032 14 S CB 1.614 64.865 63.200 0.086 0.000 1.064 14 S HN 0.776 nan 8.310 nan 0.000 0.508 15 V N 2.283 122.331 119.914 0.224 0.000 2.752 15 V HA 0.269 4.393 4.120 0.007 0.000 0.306 15 V C 1.552 177.673 176.094 0.045 0.000 1.099 15 V CA 1.944 64.327 62.300 0.138 0.000 1.240 15 V CB 0.001 31.906 31.823 0.137 0.000 0.887 15 V HN 1.323 nan 8.190 nan 0.000 0.499 16 G N 3.312 112.107 108.800 -0.008 0.000 2.234 16 G HA2 -0.199 3.765 3.960 0.007 0.000 0.235 16 G HA3 -0.199 3.765 3.960 0.007 0.000 0.235 16 G C 0.116 174.986 174.900 -0.049 0.000 0.997 16 G CA 0.251 45.333 45.100 -0.029 0.000 0.623 16 G HN 0.669 nan 8.290 nan 0.000 0.514 17 E N 0.343 120.514 120.200 -0.049 0.000 2.342 17 E HA 0.583 4.937 4.350 0.007 0.000 0.257 17 E C -0.243 176.290 176.600 -0.111 0.000 1.150 17 E CA 0.073 56.435 56.400 -0.062 0.000 0.926 17 E CB 0.781 30.459 29.700 -0.037 0.000 1.074 17 E HN 0.108 nan 8.360 nan 0.000 0.449 18 T N 0.913 115.401 114.554 -0.111 0.000 2.829 18 T HA 0.478 4.832 4.350 0.007 0.000 0.280 18 T C -0.817 173.796 174.700 -0.145 0.000 0.999 18 T CA -0.734 61.278 62.100 -0.146 0.000 0.983 18 T CB 1.054 69.848 68.868 -0.124 0.000 0.968 18 T HN 0.325 nan 8.240 nan 0.000 0.446 19 V N 0.596 120.396 119.914 -0.191 0.000 3.040 19 V HA 0.937 5.061 4.120 0.007 0.000 0.312 19 V C -0.571 175.398 176.094 -0.207 0.000 1.115 19 V CA -0.766 61.427 62.300 -0.177 0.000 0.998 19 V CB 2.199 33.908 31.823 -0.190 0.000 1.042 19 V HN 0.784 nan 8.190 nan 0.000 0.433 20 T N 3.562 118.014 114.554 -0.170 0.000 2.886 20 T HA 0.743 5.098 4.350 0.007 0.000 0.292 20 T C -0.639 173.968 174.700 -0.153 0.000 1.012 20 T CA -0.199 61.794 62.100 -0.178 0.000 0.982 20 T CB 1.427 70.221 68.868 -0.123 0.000 1.018 20 T HN 0.694 nan 8.240 nan 0.000 0.451 21 I N 1.988 122.439 120.570 -0.199 0.000 2.530 21 I HA 0.472 4.647 4.170 0.007 0.000 0.297 21 I C 0.124 176.261 176.117 0.033 0.000 1.011 21 I CA -0.666 60.574 61.300 -0.099 0.000 1.107 21 I CB 2.302 40.203 38.000 -0.166 0.000 1.285 21 I HN 0.491 nan 8.210 nan 0.000 0.436 22 T N 3.616 118.267 114.554 0.162 0.000 2.888 22 T HA 0.467 4.821 4.350 0.007 0.000 0.284 22 T C -1.068 173.845 174.700 0.355 0.000 1.017 22 T CA -0.377 61.869 62.100 0.243 0.000 1.022 22 T CB 1.418 70.367 68.868 0.134 0.000 1.013 22 T HN 0.533 nan 8.240 nan 0.000 0.465 23 c N 2.885 121.711 118.600 0.377 0.000 2.505 23 c HA 0.532 5.106 4.570 0.007 0.000 0.342 23 c C -0.172 174.062 174.090 0.239 0.000 1.121 23 c CA -0.878 55.608 56.329 0.262 0.000 1.306 23 c CB 0.471 43.051 42.510 0.118 0.000 1.897 23 c HN 0.823 nan 8.230 nan 0.000 0.446 24 R N 2.189 122.784 120.500 0.160 0.000 2.589 24 R HA 0.799 5.143 4.340 0.007 0.000 0.293 24 R C -0.392 175.969 176.300 0.101 0.000 0.963 24 R CA -0.320 55.862 56.100 0.137 0.000 0.905 24 R CB 1.941 32.288 30.300 0.079 0.000 1.144 24 R HN 0.742 nan 8.270 nan 0.000 0.459 25 A N 0.840 123.718 122.820 0.097 0.000 2.312 25 A HA 0.265 4.589 4.320 0.007 0.000 0.326 25 A C 1.013 178.598 177.584 0.001 0.000 1.172 25 A CA -0.606 51.446 52.037 0.026 0.000 0.821 25 A CB 1.116 20.112 19.000 -0.007 0.000 1.166 25 A HN 0.868 nan 8.150 nan 0.000 0.493 26 S N 1.351 117.042 115.700 -0.015 0.000 2.507 26 S HA 0.270 4.744 4.470 0.007 0.000 0.235 26 S C 0.835 175.423 174.600 -0.020 0.000 0.988 26 S CA 0.685 58.879 58.200 -0.009 0.000 0.944 26 S CB -0.269 62.930 63.200 -0.002 0.000 0.762 26 S HN 1.621 nan 8.310 nan 0.000 0.526 27 G N 0.593 109.367 108.800 -0.043 0.000 2.672 27 G HA2 0.459 4.423 3.960 0.007 0.000 0.292 27 G HA3 0.459 4.423 3.960 0.007 0.000 0.292 27 G C -1.460 173.385 174.900 -0.091 0.000 1.375 27 G CA -0.948 44.125 45.100 -0.045 0.000 0.890 27 G HN 0.107 nan 8.290 nan 0.000 0.476 28 N N 0.173 118.792 118.700 -0.136 0.000 2.447 28 N HA 0.030 4.774 4.740 0.007 0.000 0.263 28 N C 1.234 176.495 175.510 -0.415 0.000 1.226 28 N CA -0.140 52.724 53.050 -0.310 0.000 0.906 28 N CB 0.589 38.795 38.487 -0.468 0.000 1.060 28 N HN 0.518 nan 8.380 nan 0.000 0.468 29 I N 0.092 120.489 120.570 -0.288 0.000 4.025 29 I HA 0.221 4.395 4.170 0.007 0.000 0.336 29 I C -0.231 175.905 176.117 0.032 0.000 1.390 29 I CA -0.407 60.796 61.300 -0.162 0.000 1.099 29 I CB -0.239 37.728 38.000 -0.054 0.000 1.049 29 I HN 0.449 nan 8.210 nan 0.000 0.394 30 H N 2.683 121.749 119.070 -0.006 0.000 2.655 30 H HA -0.218 4.341 4.556 0.006 0.000 0.313 30 H C 0.318 175.713 175.328 0.113 0.000 1.141 30 H CA 1.051 57.159 56.048 0.100 0.000 1.138 30 H CB -1.979 27.860 29.762 0.128 0.000 1.446 30 H HN 0.872 nan 8.280 nan 0.000 0.415 31 N N -3.024 115.718 118.700 0.070 0.000 2.965 31 N HA -0.246 4.498 4.740 0.007 0.000 0.232 31 N C -0.590 174.625 175.510 -0.492 0.000 0.913 31 N CA 0.982 53.846 53.050 -0.310 0.000 0.981 31 N CB -1.109 36.858 38.487 -0.868 0.000 1.077 31 N HN 0.384 nan 8.380 nan 0.000 0.589 32 Y N 1.298 121.607 120.300 0.015 0.000 2.623 32 Y HA 0.457 5.011 4.550 0.007 0.000 0.341 32 Y C -0.011 175.927 175.900 0.062 0.000 1.292 32 Y CA -0.140 58.069 58.100 0.181 0.000 1.840 32 Y CB 0.214 38.893 38.460 0.365 0.000 1.865 32 Y HN 0.147 nan 8.280 nan 0.000 0.440 33 L N 1.656 122.838 121.223 -0.069 0.000 2.408 33 L HA 0.926 5.270 4.340 0.007 0.000 0.268 33 L C -0.936 175.862 176.870 -0.121 0.000 0.986 33 L CA -0.538 54.172 54.840 -0.216 0.000 0.820 33 L CB 1.562 43.157 42.059 -0.772 0.000 1.303 33 L HN 0.279 nan 8.230 nan 0.000 0.411 34 A N 3.160 125.929 122.820 -0.085 0.000 2.423 34 A HA 0.857 5.181 4.320 0.007 0.000 0.304 34 A C -2.080 175.304 177.584 -0.335 0.000 1.104 34 A CA -0.491 51.490 52.037 -0.093 0.000 0.757 34 A CB 0.925 19.945 19.000 0.033 0.000 1.313 34 A HN 0.709 nan 8.150 nan 0.000 0.423 35 W N -0.425 120.776 121.300 -0.165 0.000 2.736 35 W HA 0.680 5.343 4.660 0.004 0.000 0.335 35 W C -1.236 175.108 176.519 -0.291 0.000 1.059 35 W CA 0.038 57.347 57.345 -0.059 0.000 1.226 35 W CB 1.567 31.063 29.460 0.061 0.000 1.416 35 W HN 0.606 nan 8.180 nan 0.000 0.505 36 Y N 0.894 121.495 120.300 0.502 0.000 2.499 36 Y HA 0.388 4.943 4.550 0.008 0.000 0.347 36 Y C -0.061 175.986 175.900 0.245 0.000 0.987 36 Y CA -1.382 56.914 58.100 0.328 0.000 1.044 36 Y CB 2.087 40.725 38.460 0.297 0.000 1.245 36 Y HN 0.303 nan 8.280 nan 0.000 0.461 37 Q N 2.404 122.313 119.800 0.181 0.000 2.309 37 Q HA 0.437 4.781 4.340 0.007 0.000 0.264 37 Q C -1.534 174.434 176.000 -0.053 0.000 1.008 37 Q CA -0.887 54.791 55.803 -0.209 0.000 0.853 37 Q CB 1.996 30.571 28.738 -0.272 0.000 1.314 37 Q HN 0.810 nan 8.270 nan 0.000 0.448 38 Q N 3.203 122.939 119.800 -0.107 0.000 2.292 38 Q HA 0.330 4.674 4.340 0.007 0.000 0.270 38 Q C -1.351 174.641 176.000 -0.014 0.000 1.024 38 Q CA -0.826 54.984 55.803 0.011 0.000 0.768 38 Q CB 1.341 30.155 28.738 0.126 0.000 1.250 38 Q HN 0.431 nan 8.270 nan 0.000 0.447 39 K N 2.242 122.644 120.400 0.003 0.000 2.118 39 K HA 0.147 4.471 4.320 0.007 0.000 0.264 39 K C -0.346 176.272 176.600 0.030 0.000 1.000 39 K CA -0.500 55.800 56.287 0.023 0.000 0.929 39 K CB 1.057 33.577 32.500 0.032 0.000 1.021 39 K HN 0.703 nan 8.250 nan 0.000 0.463 40 Q N 0.365 120.188 119.800 0.039 0.000 2.320 40 Q HA -0.022 4.322 4.340 0.007 0.000 0.311 40 Q C 0.500 176.514 176.000 0.023 0.000 1.083 40 Q CA 1.376 57.199 55.803 0.034 0.000 1.001 40 Q CB -0.194 28.566 28.738 0.036 0.000 1.074 40 Q HN 0.843 nan 8.270 nan 0.000 0.379 41 G N 3.172 111.981 108.800 0.015 0.000 2.155 41 G HA2 -0.228 3.736 3.960 0.007 0.000 0.257 41 G HA3 -0.228 3.736 3.960 0.007 0.000 0.257 41 G C -0.291 174.610 174.900 0.003 0.000 0.983 41 G CA 0.389 45.493 45.100 0.007 0.000 0.676 41 G HN 0.518 nan 8.290 nan 0.000 0.528 42 K N -0.180 120.222 120.400 0.004 0.000 2.395 42 K HA 0.710 5.034 4.320 0.007 0.000 0.245 42 K C 0.181 176.774 176.600 -0.011 0.000 1.017 42 K CA -0.575 55.712 56.287 0.001 0.000 0.852 42 K CB 1.512 34.018 32.500 0.011 0.000 1.311 42 K HN 0.106 nan 8.250 nan 0.000 0.452 43 S N 1.764 117.456 115.700 -0.014 0.000 2.632 43 S HA 0.407 4.881 4.470 0.007 0.000 0.271 43 S C -2.312 172.279 174.600 -0.016 0.000 1.260 43 S CA -1.029 57.151 58.200 -0.034 0.000 1.010 43 S CB 0.643 63.824 63.200 -0.031 0.000 0.965 43 S HN 0.293 nan 8.310 nan 0.000 0.534 44 P HA 0.185 nan 4.420 nan 0.000 0.269 44 P C -0.774 176.584 177.300 0.098 0.000 1.215 44 P CA -0.150 62.961 63.100 0.018 0.000 0.780 44 P CB 0.397 32.022 31.700 -0.124 0.000 0.898 45 Q N 1.236 121.150 119.800 0.189 0.000 2.356 45 Q HA 0.348 4.692 4.340 0.007 0.000 0.270 45 Q C -0.765 175.409 176.000 0.290 0.000 1.058 45 Q CA -1.126 54.792 55.803 0.192 0.000 0.802 45 Q CB 2.366 31.158 28.738 0.089 0.000 1.303 45 Q HN 0.336 nan 8.270 nan 0.000 0.444 46 L N 2.928 124.314 121.223 0.271 0.000 2.499 46 L HA 0.033 4.377 4.340 0.007 0.000 0.273 46 L C 0.166 177.045 176.870 0.014 0.000 1.195 46 L CA 0.802 55.707 54.840 0.108 0.000 0.882 46 L CB 0.131 42.250 42.059 0.100 0.000 1.133 46 L HN 0.776 nan 8.230 nan 0.000 0.483 47 L N 4.395 125.590 121.223 -0.046 0.000 2.515 47 L HA 0.327 4.671 4.340 0.007 0.000 0.202 47 L C -0.431 176.430 176.870 -0.016 0.000 1.056 47 L CA 0.111 54.903 54.840 -0.080 0.000 0.847 47 L CB 0.629 42.631 42.059 -0.095 0.000 1.131 47 L HN 0.431 nan 8.230 nan 0.000 0.484 48 V N -0.683 119.268 119.914 0.062 0.000 2.888 48 V HA 0.325 4.449 4.120 0.007 0.000 0.309 48 V C -1.362 174.820 176.094 0.147 0.000 1.114 48 V CA -0.788 61.580 62.300 0.112 0.000 0.940 48 V CB 1.786 33.741 31.823 0.220 0.000 1.021 48 V HN 0.222 nan 8.190 nan 0.000 0.426 49 Y N 1.537 121.854 120.300 0.027 0.000 2.605 49 Y HA 0.752 5.303 4.550 0.001 0.000 0.343 49 Y C -0.186 175.760 175.900 0.076 0.000 1.036 49 Y CA -2.057 56.044 58.100 0.002 0.000 1.065 49 Y CB 0.829 39.258 38.460 -0.050 0.000 1.288 49 Y HN 0.574 nan 8.280 nan 0.000 0.481 50 Y N 2.364 122.674 120.300 0.017 0.000 2.973 50 Y HA -0.337 4.218 4.550 0.008 0.000 0.210 50 Y C 1.038 176.865 175.900 -0.122 0.000 1.191 50 Y CA 1.553 59.581 58.100 -0.120 0.000 0.991 50 Y CB -1.672 36.709 38.460 -0.133 0.000 1.231 50 Y HN 1.060 nan 8.280 nan 0.000 0.504 51 T N -2.765 111.685 114.554 -0.172 0.000 12.209 51 T HA -0.379 3.976 4.350 0.007 0.000 0.417 51 T C 1.015 175.740 174.700 0.041 0.000 1.458 51 T CA 3.154 65.233 62.100 -0.034 0.000 2.409 51 T CB -1.363 67.460 68.868 -0.075 0.000 2.842 51 T HN 1.034 nan 8.240 nan 0.000 0.841 52 T N -1.371 113.143 114.554 -0.066 0.000 3.004 52 T HA 0.346 4.700 4.350 0.007 0.000 0.266 52 T C 0.434 175.064 174.700 -0.116 0.000 0.986 52 T CA 0.504 62.572 62.100 -0.053 0.000 0.902 52 T CB 0.504 69.343 68.868 -0.049 0.000 1.118 52 T HN 0.452 nan 8.240 nan 0.000 0.522 53 T N 3.974 118.364 114.554 -0.274 0.000 2.743 53 T HA 0.581 4.935 4.350 0.007 0.000 0.293 53 T C -0.310 174.209 174.700 -0.302 0.000 0.945 53 T CA -0.560 61.300 62.100 -0.401 0.000 1.030 53 T CB 0.776 69.112 68.868 -0.887 0.000 0.912 53 T HN 0.083 nan 8.240 nan 0.000 0.483 54 L N 3.177 124.335 121.223 -0.109 0.000 2.416 54 L HA 0.453 4.797 4.340 0.007 0.000 0.272 54 L C 0.988 177.898 176.870 0.066 0.000 1.161 54 L CA -0.043 54.789 54.840 -0.013 0.000 0.845 54 L CB -0.090 41.979 42.059 0.018 0.000 1.119 54 L HN 0.776 nan 8.230 nan 0.000 0.464 55 A N 2.194 125.079 122.820 0.108 0.000 2.406 55 A HA 0.208 4.533 4.320 0.007 0.000 0.243 55 A C -0.072 177.567 177.584 0.090 0.000 1.082 55 A CA -0.626 51.508 52.037 0.162 0.000 0.786 55 A CB -0.072 18.991 19.000 0.106 0.000 1.029 55 A HN 0.712 nan 8.150 nan 0.000 0.495 56 D N 0.231 120.682 120.400 0.085 0.000 2.493 56 D HA 0.361 5.005 4.640 0.007 0.000 0.240 56 D C 1.352 177.676 176.300 0.040 0.000 1.142 56 D CA 2.042 56.076 54.000 0.057 0.000 0.872 56 D CB 0.527 41.354 40.800 0.044 0.000 1.173 56 D HN 1.115 nan 8.370 nan 0.000 0.467 57 G N 1.136 109.959 108.800 0.038 0.000 2.199 57 G HA2 -0.268 3.696 3.960 0.007 0.000 0.254 57 G HA3 -0.268 3.696 3.960 0.007 0.000 0.254 57 G C 0.371 175.292 174.900 0.035 0.000 0.982 57 G CA 0.174 45.295 45.100 0.035 0.000 0.632 57 G HN 0.529 nan 8.290 nan 0.000 0.529 58 V N 3.883 123.812 119.914 0.024 0.000 2.488 58 V HA 0.415 4.539 4.120 0.007 0.000 0.277 58 V C -0.893 175.257 176.094 0.093 0.000 1.046 58 V CA -1.107 61.197 62.300 0.008 0.000 0.986 58 V CB 1.141 32.915 31.823 -0.081 0.000 0.989 58 V HN 0.296 nan 8.190 nan 0.000 0.475 59 P HA 0.068 nan 4.420 nan 0.000 0.269 59 P C 0.859 178.288 177.300 0.215 0.000 1.209 59 P CA -0.053 63.163 63.100 0.193 0.000 0.776 59 P CB 0.724 32.548 31.700 0.206 0.000 0.876 60 S N 2.726 118.492 115.700 0.110 0.000 2.500 60 S HA -0.192 4.282 4.470 0.007 0.000 0.239 60 S C 1.549 176.173 174.600 0.040 0.000 0.989 60 S CA 0.542 58.786 58.200 0.074 0.000 0.951 60 S CB -0.781 62.438 63.200 0.033 0.000 0.759 60 S HN 0.608 nan 8.310 nan 0.000 0.523 61 R N -0.232 120.269 120.500 0.001 0.000 2.241 61 R HA 0.116 4.461 4.340 0.007 0.000 0.224 61 R C -0.275 175.880 176.300 -0.242 0.000 1.101 61 R CA 0.429 56.443 56.100 -0.143 0.000 0.995 61 R CB -0.679 29.484 30.300 -0.229 0.000 0.870 61 R HN 0.408 nan 8.270 nan 0.000 0.463 62 F N 1.938 121.842 119.950 -0.076 0.000 2.396 62 F HA 0.265 4.796 4.527 0.006 0.000 0.343 62 F C 0.498 176.232 175.800 -0.109 0.000 1.104 62 F CA -0.199 57.736 58.000 -0.109 0.000 1.161 62 F CB 1.560 40.514 39.000 -0.076 0.000 1.146 62 F HN 0.072 nan 8.300 nan 0.000 0.522 63 S N 1.482 117.195 115.700 0.021 0.000 2.536 63 S HA 0.857 5.332 4.470 0.007 0.000 0.271 63 S C -0.713 173.845 174.600 -0.069 0.000 1.134 63 S CA -0.819 57.369 58.200 -0.021 0.000 0.897 63 S CB 1.574 64.746 63.200 -0.047 0.000 1.094 63 S HN 0.932 nan 8.310 nan 0.000 0.473 64 G N 0.876 109.657 108.800 -0.032 0.000 2.448 64 G HA2 0.763 4.727 3.960 0.007 0.000 0.324 64 G HA3 0.763 4.727 3.960 0.007 0.000 0.324 64 G C -0.617 174.311 174.900 0.046 0.000 1.203 64 G CA -0.578 44.522 45.100 -0.000 0.000 0.954 64 G HN 1.559 nan 8.290 nan 0.000 0.480 65 S N -0.810 114.950 115.700 0.099 0.000 2.656 65 S HA 0.970 5.444 4.470 0.007 0.000 0.273 65 S C -0.117 174.540 174.600 0.095 0.000 1.168 65 S CA -0.152 58.085 58.200 0.061 0.000 0.817 65 S CB 1.746 64.942 63.200 -0.006 0.000 1.146 65 S HN 2.510 nan 8.310 nan 0.000 0.475 66 G N -0.173 108.597 108.800 -0.049 0.000 2.353 66 G HA2 0.503 4.467 3.960 0.007 0.000 0.424 66 G HA3 0.503 4.467 3.960 0.007 0.000 0.424 66 G C -0.766 173.906 174.900 -0.380 0.000 1.320 66 G CA 0.150 45.063 45.100 -0.311 0.000 0.995 66 G HN 2.359 nan 8.290 nan 0.000 0.580 67 S N -1.667 113.617 115.700 -0.693 0.000 2.611 67 S HA 0.871 5.345 4.470 0.007 0.000 0.270 67 S C 1.085 175.429 174.600 -0.426 0.000 1.131 67 S CA 0.683 58.650 58.200 -0.388 0.000 0.826 67 S CB 1.115 64.201 63.200 -0.189 0.000 1.095 67 S HN 3.052 nan 8.310 nan 0.000 0.461 68 G N 1.772 110.456 108.800 -0.193 0.000 2.620 68 G HA2 -0.366 3.598 3.960 0.007 0.000 0.315 68 G HA3 -0.366 3.598 3.960 0.007 0.000 0.315 68 G C 0.915 175.754 174.900 -0.101 0.000 1.179 68 G CA 1.846 46.834 45.100 -0.186 0.000 0.971 68 G HN 2.327 nan 8.290 nan 0.000 0.544 69 T N -0.782 113.695 114.554 -0.129 0.000 3.054 69 T HA 0.473 4.827 4.350 0.007 0.000 0.255 69 T C 0.663 175.346 174.700 -0.029 0.000 1.035 69 T CA 1.141 63.234 62.100 -0.012 0.000 0.941 69 T CB 0.197 69.044 68.868 -0.036 0.000 1.026 69 T HN 1.166 nan 8.240 nan 0.000 0.533 70 Q N 0.125 119.727 119.800 -0.330 0.000 2.321 70 Q HA 0.662 5.006 4.340 0.007 0.000 0.270 70 Q C -1.886 173.742 176.000 -0.619 0.000 1.032 70 Q CA -1.103 54.539 55.803 -0.269 0.000 0.784 70 Q CB 1.586 30.229 28.738 -0.159 0.000 1.264 70 Q HN 0.362 nan 8.270 nan 0.000 0.448 71 Y N 0.079 120.425 120.300 0.078 0.000 2.605 71 Y HA 0.706 5.259 4.550 0.006 0.000 0.343 71 Y C -0.300 175.757 175.900 0.261 0.000 1.036 71 Y CA -0.851 57.344 58.100 0.158 0.000 1.065 71 Y CB 3.028 41.596 38.460 0.180 0.000 1.288 71 Y HN 0.708 nan 8.280 nan 0.000 0.481 72 S N 1.371 117.316 115.700 0.408 0.000 2.541 72 S HA 0.624 5.098 4.470 0.007 0.000 0.271 72 S C -2.133 172.445 174.600 -0.036 0.000 1.133 72 S CA -0.618 57.707 58.200 0.207 0.000 0.876 72 S CB 2.135 65.359 63.200 0.042 0.000 1.105 72 S HN 0.505 nan 8.310 nan 0.000 0.470 73 L N 2.671 123.594 121.223 -0.500 0.000 2.341 73 L HA 0.723 5.067 4.340 0.007 0.000 0.278 73 L C -0.754 175.827 176.870 -0.481 0.000 1.005 73 L CA -0.168 54.175 54.840 -0.829 0.000 0.818 73 L CB 1.290 42.303 42.059 -1.743 0.000 1.259 73 L HN 0.664 nan 8.230 nan 0.000 0.418 74 K N 5.435 125.636 120.400 -0.332 0.000 2.324 74 K HA 0.660 4.984 4.320 0.007 0.000 0.253 74 K C -1.541 174.873 176.600 -0.310 0.000 0.932 74 K CA -0.555 55.566 56.287 -0.276 0.000 0.799 74 K CB 1.304 33.689 32.500 -0.192 0.000 1.154 74 K HN 0.715 nan 8.250 nan 0.000 0.425 75 I N 3.621 123.964 120.570 -0.378 0.000 2.382 75 I HA 0.225 4.399 4.170 0.007 0.000 0.285 75 I C -0.857 175.028 176.117 -0.387 0.000 1.007 75 I CA -0.978 60.004 61.300 -0.530 0.000 1.142 75 I CB 1.602 39.211 38.000 -0.652 0.000 1.289 75 I HN 0.589 nan 8.210 nan 0.000 0.453 76 N N 4.497 122.994 118.700 -0.338 0.000 2.422 76 N HA 0.186 4.930 4.740 0.007 0.000 0.264 76 N C 0.119 175.495 175.510 -0.223 0.000 1.063 76 N CA -0.147 52.765 53.050 -0.230 0.000 0.959 76 N CB 0.864 39.248 38.487 -0.172 0.000 1.087 76 N HN 0.725 nan 8.380 nan 0.000 0.483 77 S N 0.222 115.817 115.700 -0.175 0.000 3.436 77 S HA -0.218 4.256 4.470 0.007 0.000 0.393 77 S C 0.076 174.570 174.600 -0.176 0.000 0.914 77 S CA 0.044 58.160 58.200 -0.141 0.000 1.317 77 S CB -2.312 60.828 63.200 -0.100 0.000 0.920 77 S HN 0.598 nan 8.310 nan 0.000 0.564 78 L N -0.987 120.101 121.223 -0.225 0.000 2.506 78 L HA 0.593 4.937 4.340 0.007 0.000 0.281 78 L C 0.464 177.229 176.870 -0.175 0.000 1.228 78 L CA 0.281 54.950 54.840 -0.286 0.000 0.850 78 L CB 0.371 42.198 42.059 -0.386 0.000 1.110 78 L HN 0.495 nan 8.230 nan 0.000 0.496 79 Q N 2.254 121.962 119.800 -0.153 0.000 2.378 79 Q HA 0.423 4.767 4.340 0.007 0.000 0.276 79 Q C -1.913 174.137 176.000 0.082 0.000 1.083 79 Q CA -2.007 53.789 55.803 -0.011 0.000 0.856 79 Q CB 1.223 29.966 28.738 0.008 0.000 1.383 79 Q HN 0.403 nan 8.270 nan 0.000 0.458 80 P HA -0.225 nan 4.420 nan 0.000 0.217 80 P C 0.874 178.376 177.300 0.337 0.000 1.151 80 P CA 1.585 64.903 63.100 0.364 0.000 0.849 80 P CB 0.285 32.106 31.700 0.202 0.000 0.787 81 E N -0.997 119.321 120.200 0.196 0.000 2.511 81 E HA -0.124 4.230 4.350 0.007 0.000 0.196 81 E C 0.520 177.234 176.600 0.190 0.000 1.066 81 E CA 0.863 57.370 56.400 0.178 0.000 0.871 81 E CB -0.673 29.111 29.700 0.140 0.000 0.863 81 E HN 0.274 nan 8.360 nan 0.000 0.520 82 D N 0.510 120.990 120.400 0.134 0.000 2.333 82 D HA 0.061 4.705 4.640 0.007 0.000 0.208 82 D C 0.031 176.387 176.300 0.092 0.000 0.984 82 D CA 0.135 54.212 54.000 0.128 0.000 0.873 82 D CB -0.209 40.544 40.800 -0.078 0.000 0.935 82 D HN 0.116 nan 8.370 nan 0.000 0.521 83 F N 0.764 120.817 119.950 0.173 0.000 2.518 83 F HA 0.407 4.939 4.527 0.008 0.000 0.359 83 F C 1.668 177.543 175.800 0.124 0.000 1.118 83 F CA 0.811 58.903 58.000 0.154 0.000 1.287 83 F CB 0.856 39.910 39.000 0.090 0.000 1.132 83 F HN -0.004 nan 8.300 nan 0.000 0.587 84 G N 0.887 109.855 108.800 0.279 0.000 2.339 84 G HA2 0.243 4.207 3.960 0.007 0.000 0.275 84 G HA3 0.243 4.207 3.960 0.007 0.000 0.275 84 G C -1.569 173.365 174.900 0.055 0.000 1.323 84 G CA -0.982 44.184 45.100 0.111 0.000 0.927 84 G HN 0.612 nan 8.290 nan 0.000 0.486 85 S N -0.833 114.816 115.700 -0.085 0.000 2.593 85 S HA 0.826 5.300 4.470 0.007 0.000 0.297 85 S C -1.488 172.899 174.600 -0.356 0.000 1.112 85 S CA -0.281 57.855 58.200 -0.107 0.000 1.043 85 S CB 1.357 64.519 63.200 -0.064 0.000 1.054 85 S HN 0.490 nan 8.310 nan 0.000 0.516 86 Y N 0.551 120.780 120.300 -0.118 0.000 2.425 86 Y HA 0.564 5.118 4.550 0.006 0.000 0.344 86 Y C -1.023 174.818 175.900 -0.098 0.000 0.969 86 Y CA -0.743 57.393 58.100 0.060 0.000 1.052 86 Y CB 1.354 39.900 38.460 0.143 0.000 1.215 86 Y HN 0.585 nan 8.280 nan 0.000 0.451 87 Y N 1.296 121.913 120.300 0.528 0.000 2.442 87 Y HA 0.555 5.108 4.550 0.006 0.000 0.344 87 Y C -0.129 176.033 175.900 0.438 0.000 0.976 87 Y CA -1.397 56.969 58.100 0.444 0.000 1.040 87 Y CB 1.551 40.212 38.460 0.336 0.000 1.228 87 Y HN 0.775 nan 8.280 nan 0.000 0.451 88 c N 1.382 120.119 118.600 0.228 0.000 2.358 88 c HA 0.848 5.422 4.570 0.007 0.000 0.354 88 c C -0.550 173.544 174.090 0.006 0.000 1.183 88 c CA -0.631 55.493 56.329 -0.340 0.000 2.150 88 c CB 1.229 43.080 42.510 -1.099 0.000 2.361 88 c HN 0.920 nan 8.230 nan 0.000 0.535 89 Q N 1.350 121.077 119.800 -0.123 0.000 2.309 89 Q HA 0.394 4.738 4.340 0.007 0.000 0.273 89 Q C -1.147 174.682 176.000 -0.285 0.000 1.040 89 Q CA -0.281 55.317 55.803 -0.341 0.000 0.834 89 Q CB 1.621 30.051 28.738 -0.514 0.000 1.345 89 Q HN 1.066 nan 8.270 nan 0.000 0.414 90 H N 1.927 120.765 119.070 -0.388 0.000 2.544 90 H HA 0.404 4.964 4.556 0.006 0.000 0.342 90 H C -1.155 173.995 175.328 -0.295 0.000 1.185 90 H CA -0.573 55.362 56.048 -0.189 0.000 1.264 90 H CB 0.976 30.660 29.762 -0.129 0.000 1.607 90 H HN 0.691 nan 8.280 nan 0.000 0.550 91 F N 0.419 120.429 119.950 0.099 0.000 2.815 91 F HA 0.073 4.606 4.527 0.011 0.000 0.335 91 F C 0.029 175.898 175.800 0.116 0.000 1.179 91 F CA -0.548 57.462 58.000 0.016 0.000 1.204 91 F CB 0.106 39.157 39.000 0.086 0.000 1.050 91 F HN 0.614 nan 8.300 nan 0.000 0.510 92 H N 0.452 119.787 119.070 0.442 0.000 2.846 92 H HA 0.467 5.026 4.556 0.006 0.000 0.278 92 H C 0.597 176.017 175.328 0.155 0.000 1.117 92 H CA 0.489 56.666 56.048 0.216 0.000 1.406 92 H CB 0.351 30.254 29.762 0.235 0.000 1.445 92 H HN 0.294 nan 8.280 nan 0.000 0.469 93 S N 3.225 118.748 115.700 -0.294 0.000 3.251 93 S HA -0.223 4.251 4.470 0.007 0.000 0.633 93 S C -0.225 174.310 174.600 -0.108 0.000 2.788 93 S CA 1.198 59.244 58.200 -0.257 0.000 3.086 93 S CB -1.516 61.452 63.200 -0.387 0.000 0.327 93 S HN 1.310 nan 8.310 nan 0.000 1.718 94 T N 1.158 115.658 114.554 -0.091 0.000 2.906 94 T HA 0.794 5.148 4.350 0.007 0.000 0.295 94 T C -2.878 171.801 174.700 -0.036 0.000 1.061 94 T CA -0.950 61.107 62.100 -0.071 0.000 1.000 94 T CB 1.612 70.435 68.868 -0.075 0.000 1.103 94 T HN 0.782 nan 8.240 nan 0.000 0.486 95 P HA 0.522 nan 4.420 nan 0.000 0.276 95 P C -0.803 176.415 177.300 -0.137 0.000 1.244 95 P CA -0.696 62.359 63.100 -0.075 0.000 0.801 95 P CB 0.828 32.499 31.700 -0.048 0.000 1.006 96 R N 0.158 120.466 120.500 -0.320 0.000 2.532 96 R HA 0.678 5.022 4.340 0.007 0.000 0.272 96 R C 0.534 176.517 176.300 -0.528 0.000 1.032 96 R CA -0.058 55.616 56.100 -0.709 0.000 1.089 96 R CB 0.737 30.533 30.300 -0.839 0.000 1.098 96 R HN 0.683 nan 8.270 nan 0.000 0.526 97 T N -2.175 111.994 114.554 -0.641 0.000 2.841 97 T HA 0.677 5.031 4.350 0.007 0.000 0.296 97 T C -0.879 173.557 174.700 -0.440 0.000 1.166 97 T CA -0.756 61.170 62.100 -0.289 0.000 1.007 97 T CB 0.957 69.829 68.868 0.005 0.000 1.253 97 T HN 0.198 nan 8.240 nan 0.000 0.511 98 F N -0.158 119.750 119.950 -0.069 0.000 2.556 98 F HA 0.722 5.253 4.527 0.006 0.000 0.327 98 F C 1.193 177.028 175.800 0.058 0.000 1.059 98 F CA -0.558 57.431 58.000 -0.017 0.000 0.953 98 F CB 1.854 40.834 39.000 -0.033 0.000 1.227 98 F HN 1.038 nan 8.300 nan 0.000 0.478 99 G N -0.054 108.925 108.800 0.299 0.000 2.599 99 G HA2 0.378 4.343 3.960 0.007 0.000 0.264 99 G HA3 0.378 4.343 3.960 0.007 0.000 0.264 99 G C 0.936 176.025 174.900 0.315 0.000 1.200 99 G CA -0.260 44.979 45.100 0.232 0.000 0.896 99 G HN 0.949 nan 8.290 nan 0.000 0.536 100 G N -1.220 107.714 108.800 0.224 0.000 2.776 100 G HA2 0.464 4.428 3.960 0.007 0.000 0.209 100 G HA3 0.464 4.428 3.960 0.007 0.000 0.209 100 G C 1.022 176.042 174.900 0.201 0.000 1.145 100 G CA 0.960 46.188 45.100 0.212 0.000 0.791 100 G HN 1.955 nan 8.290 nan 0.000 0.530 101 G N -1.878 106.990 108.800 0.113 0.000 2.712 101 G HA2 0.167 4.132 3.960 0.007 0.000 0.686 101 G HA3 0.167 4.132 3.960 0.007 0.000 0.686 101 G C -0.579 174.258 174.900 -0.105 0.000 1.321 101 G CA -0.356 44.571 45.100 -0.288 0.000 0.813 101 G HN 0.721 nan 8.290 nan 0.000 0.599 102 T N 1.738 116.213 114.554 -0.133 0.000 2.991 102 T HA 0.557 4.911 4.350 0.007 0.000 0.303 102 T C -0.234 174.496 174.700 0.050 0.000 1.015 102 T CA -0.808 61.303 62.100 0.019 0.000 1.007 102 T CB 1.537 70.462 68.868 0.094 0.000 1.034 102 T HN 0.671 nan 8.240 nan 0.000 0.446 103 K N 2.420 122.859 120.400 0.065 0.000 2.253 103 K HA 0.515 4.839 4.320 0.007 0.000 0.277 103 K C -0.812 175.877 176.600 0.148 0.000 1.053 103 K CA -0.918 55.431 56.287 0.103 0.000 0.892 103 K CB 1.317 33.864 32.500 0.079 0.000 1.102 103 K HN 0.241 nan 8.250 nan 0.000 0.469 104 L N 3.809 125.166 121.223 0.223 0.000 2.255 104 L HA 0.225 4.569 4.340 0.007 0.000 0.289 104 L C -0.735 176.365 176.870 0.383 0.000 1.046 104 L CA 0.211 55.190 54.840 0.231 0.000 0.816 104 L CB 0.347 42.522 42.059 0.194 0.000 1.197 104 L HN 0.589 nan 8.230 nan 0.000 0.427 105 E N 4.831 125.246 120.200 0.358 0.000 2.299 105 E HA 0.466 4.820 4.350 0.007 0.000 0.265 105 E C -0.737 176.015 176.600 0.253 0.000 0.911 105 E CA -1.060 55.522 56.400 0.303 0.000 0.789 105 E CB 2.071 31.843 29.700 0.120 0.000 1.246 105 E HN 0.485 nan 8.360 nan 0.000 0.427 106 I N 1.985 122.410 120.570 -0.242 0.000 2.618 106 I HA 0.011 4.185 4.170 0.007 0.000 0.284 106 I C 0.801 176.862 176.117 -0.093 0.000 1.146 106 I CA 0.104 61.150 61.300 -0.423 0.000 1.425 106 I CB 0.150 37.755 38.000 -0.658 0.000 1.383 106 I HN 0.439 nan 8.210 nan 0.000 0.562 107 K N 0.000 120.398 120.400 -0.003 0.000 2.780 107 K HA 0.000 4.324 4.320 0.007 0.000 0.191 107 K CA 0.000 56.294 56.287 0.012 0.000 0.838 107 K CB 0.000 32.525 32.500 0.042 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543