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 1a2y_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPRTFGG 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 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.030 54.000 0.050 0.000 0.868 1 D CB 0.000 40.832 40.800 0.054 0.000 0.688 2 I N 1.288 121.884 120.570 0.042 0.000 2.379 2 I HA 0.205 4.377 4.170 0.003 0.000 0.290 2 I C 0.068 176.198 176.117 0.020 0.000 1.063 2 I CA -0.423 60.859 61.300 -0.029 0.000 1.351 2 I CB 0.838 38.709 38.000 -0.215 0.000 1.410 2 I HN -0.030 nan 8.210 nan 0.000 0.505 3 V N 7.839 127.768 119.914 0.025 0.000 2.617 3 V HA 0.401 4.523 4.120 0.003 0.000 0.298 3 V C 0.152 176.276 176.094 0.050 0.000 1.048 3 V CA -0.645 61.687 62.300 0.055 0.000 0.964 3 V CB 1.906 33.759 31.823 0.050 0.000 1.004 3 V HN 0.458 nan 8.190 nan 0.000 0.466 4 L N 3.347 124.615 121.223 0.076 0.000 2.313 4 L HA 0.526 4.868 4.340 0.003 0.000 0.283 4 L C -0.092 176.827 176.870 0.083 0.000 1.013 4 L CA -0.263 54.620 54.840 0.072 0.000 0.816 4 L CB 1.890 43.992 42.059 0.072 0.000 1.236 4 L HN 0.570 nan 8.230 nan 0.000 0.419 5 T N 2.687 117.289 114.554 0.080 0.000 2.770 5 T HA 0.255 4.607 4.350 0.003 0.000 0.297 5 T C -0.358 174.405 174.700 0.105 0.000 0.997 5 T CA -0.325 61.826 62.100 0.085 0.000 0.949 5 T CB 1.143 70.052 68.868 0.068 0.000 0.941 5 T HN 0.481 nan 8.240 nan 0.000 0.457 6 Q N 2.720 122.592 119.800 0.120 0.000 2.271 6 Q HA 0.614 4.956 4.340 0.003 0.000 0.258 6 Q C -0.720 175.357 176.000 0.128 0.000 0.936 6 Q CA -0.577 55.318 55.803 0.153 0.000 0.909 6 Q CB 0.840 29.686 28.738 0.179 0.000 1.253 6 Q HN 0.778 nan 8.270 nan 0.000 0.440 7 S N 3.473 119.251 115.700 0.130 0.000 2.541 7 S HA 0.724 5.196 4.470 0.003 0.000 0.271 7 S C -2.891 171.756 174.600 0.079 0.000 1.133 7 S CA -1.244 57.010 58.200 0.091 0.000 0.876 7 S CB 2.070 65.313 63.200 0.071 0.000 1.105 7 S HN 0.513 nan 8.310 nan 0.000 0.470 8 P HA 0.447 nan 4.420 nan 0.000 0.280 8 P C 0.694 178.025 177.300 0.052 0.000 1.272 8 P CA -0.550 62.578 63.100 0.046 0.000 0.819 8 P CB 1.002 32.720 31.700 0.030 0.000 1.122 9 A N 0.682 123.531 122.820 0.048 0.000 2.015 9 A HA 0.054 4.376 4.320 0.003 0.000 0.219 9 A C 0.876 178.487 177.584 0.045 0.000 1.163 9 A CA 1.372 53.438 52.037 0.048 0.000 0.646 9 A CB -0.613 18.414 19.000 0.046 0.000 0.806 9 A HN 0.595 nan 8.150 nan 0.000 0.448 10 S N -2.429 113.297 115.700 0.043 0.000 2.596 10 S HA 0.714 5.185 4.470 0.003 0.000 0.270 10 S C -1.209 173.417 174.600 0.042 0.000 1.155 10 S CA -0.541 57.687 58.200 0.048 0.000 0.827 10 S CB 1.594 64.823 63.200 0.048 0.000 1.130 10 S HN 0.263 nan 8.310 nan 0.000 0.467 11 L N 1.400 122.654 121.223 0.052 0.000 2.455 11 L HA 0.647 4.989 4.340 0.003 0.000 0.264 11 L C -0.766 176.148 176.870 0.074 0.000 0.968 11 L CA -0.416 54.449 54.840 0.042 0.000 0.827 11 L CB 2.299 44.367 42.059 0.015 0.000 1.317 11 L HN 0.646 nan 8.230 nan 0.000 0.407 12 S N 2.025 117.764 115.700 0.066 0.000 2.530 12 S HA 0.905 5.377 4.470 0.003 0.000 0.322 12 S C -0.693 173.961 174.600 0.091 0.000 1.085 12 S CA -0.163 58.090 58.200 0.089 0.000 1.096 12 S CB 1.145 64.379 63.200 0.057 0.000 0.988 12 S HN 0.723 nan 8.310 nan 0.000 0.466 13 A N 3.631 126.546 122.820 0.159 0.000 2.593 13 A HA 0.871 5.193 4.320 0.003 0.000 0.290 13 A C -0.655 177.062 177.584 0.223 0.000 1.126 13 A CA -0.728 51.388 52.037 0.133 0.000 0.695 13 A CB 1.547 20.581 19.000 0.056 0.000 1.290 13 A HN 0.672 nan 8.150 nan 0.000 0.414 14 S N -0.610 115.178 115.700 0.146 0.000 2.621 14 S HA 0.570 5.042 4.470 0.003 0.000 0.302 14 S C -0.077 174.617 174.600 0.157 0.000 1.093 14 S CA -0.563 57.735 58.200 0.163 0.000 1.017 14 S CB 1.613 64.860 63.200 0.077 0.000 1.077 14 S HN 0.747 nan 8.310 nan 0.000 0.517 15 V N 2.084 122.110 119.914 0.188 0.000 2.694 15 V HA 0.348 4.470 4.120 0.003 0.000 0.306 15 V C 1.489 177.606 176.094 0.038 0.000 1.054 15 V CA 1.848 64.222 62.300 0.122 0.000 1.161 15 V CB 0.140 32.041 31.823 0.131 0.000 0.916 15 V HN 1.305 nan 8.190 nan 0.000 0.490 16 G N 3.394 112.188 108.800 -0.010 0.000 2.234 16 G HA2 -0.183 3.779 3.960 0.003 0.000 0.235 16 G HA3 -0.183 3.779 3.960 0.003 0.000 0.235 16 G C 0.108 174.979 174.900 -0.048 0.000 0.997 16 G CA 0.160 45.243 45.100 -0.029 0.000 0.623 16 G HN 0.658 nan 8.290 nan 0.000 0.514 17 E N 0.547 120.717 120.200 -0.049 0.000 2.345 17 E HA 0.539 4.891 4.350 0.003 0.000 0.259 17 E C -0.366 176.170 176.600 -0.108 0.000 1.117 17 E CA 0.033 56.396 56.400 -0.062 0.000 0.913 17 E CB 0.844 30.521 29.700 -0.039 0.000 1.057 17 E HN 0.111 nan 8.360 nan 0.000 0.432 18 T N 1.105 115.595 114.554 -0.107 0.000 2.823 18 T HA 0.447 4.799 4.350 0.003 0.000 0.279 18 T C -0.513 174.104 174.700 -0.138 0.000 0.998 18 T CA -0.723 61.294 62.100 -0.139 0.000 0.994 18 T CB 1.075 69.872 68.868 -0.119 0.000 0.960 18 T HN 0.347 nan 8.240 nan 0.000 0.448 19 V N 0.717 120.523 119.914 -0.181 0.000 3.040 19 V HA 0.957 5.078 4.120 0.003 0.000 0.312 19 V C -0.583 175.394 176.094 -0.196 0.000 1.115 19 V CA -0.726 61.471 62.300 -0.171 0.000 0.998 19 V CB 2.241 33.952 31.823 -0.185 0.000 1.042 19 V HN 0.790 nan 8.190 nan 0.000 0.433 20 T N 3.366 117.822 114.554 -0.163 0.000 2.916 20 T HA 0.733 5.085 4.350 0.003 0.000 0.298 20 T C -0.732 173.882 174.700 -0.143 0.000 1.031 20 T CA -0.201 61.799 62.100 -0.167 0.000 0.993 20 T CB 1.445 70.243 68.868 -0.115 0.000 1.045 20 T HN 0.716 nan 8.240 nan 0.000 0.454 21 I N 2.727 123.189 120.570 -0.180 0.000 2.509 21 I HA 0.499 4.671 4.170 0.003 0.000 0.293 21 I C 0.469 176.614 176.117 0.047 0.000 1.020 21 I CA -0.830 60.419 61.300 -0.085 0.000 1.088 21 I CB 2.299 40.209 38.000 -0.150 0.000 1.267 21 I HN 0.676 nan 8.210 nan 0.000 0.430 22 T N 1.742 116.391 114.554 0.158 0.000 2.888 22 T HA 0.560 4.912 4.350 0.003 0.000 0.284 22 T C -0.806 174.095 174.700 0.336 0.000 1.017 22 T CA -0.725 61.516 62.100 0.235 0.000 1.022 22 T CB 1.706 70.651 68.868 0.129 0.000 1.013 22 T HN 0.684 nan 8.240 nan 0.000 0.465 23 c N 3.758 122.573 118.600 0.358 0.000 2.442 23 c HA 0.665 5.237 4.570 0.003 0.000 0.335 23 c C -0.535 173.690 174.090 0.226 0.000 1.134 23 c CA -0.584 55.893 56.329 0.247 0.000 1.344 23 c CB -0.105 42.464 42.510 0.098 0.000 1.956 23 c HN 1.036 nan 8.230 nan 0.000 0.438 24 R N 3.983 124.574 120.500 0.152 0.000 2.494 24 R HA 0.740 5.081 4.340 0.003 0.000 0.305 24 R C -0.330 176.026 176.300 0.093 0.000 0.959 24 R CA -0.271 55.905 56.100 0.127 0.000 0.864 24 R CB 1.964 32.309 30.300 0.075 0.000 1.159 24 R HN 0.792 nan 8.270 nan 0.000 0.446 25 A N 1.041 123.917 122.820 0.092 0.000 2.303 25 A HA 0.261 4.582 4.320 0.003 0.000 0.317 25 A C 1.033 178.622 177.584 0.007 0.000 1.149 25 A CA -0.589 51.469 52.037 0.035 0.000 0.822 25 A CB 1.029 20.036 19.000 0.011 0.000 1.131 25 A HN 0.862 nan 8.150 nan 0.000 0.493 26 S N 1.114 116.811 115.700 -0.006 0.000 2.515 26 S HA 0.313 4.784 4.470 0.003 0.000 0.231 26 S C 0.798 175.387 174.600 -0.018 0.000 0.987 26 S CA 0.582 58.779 58.200 -0.005 0.000 0.936 26 S CB -0.312 62.890 63.200 0.005 0.000 0.766 26 S HN 1.674 nan 8.310 nan 0.000 0.528 27 G N 0.613 109.389 108.800 -0.039 0.000 2.692 27 G HA2 0.450 4.412 3.960 0.003 0.000 0.291 27 G HA3 0.450 4.412 3.960 0.003 0.000 0.291 27 G C -1.575 173.266 174.900 -0.097 0.000 1.423 27 G CA -0.994 44.078 45.100 -0.048 0.000 0.843 27 G HN 0.096 nan 8.290 nan 0.000 0.486 28 N N 0.265 118.873 118.700 -0.154 0.000 2.440 28 N HA 0.050 4.791 4.740 0.003 0.000 0.265 28 N C 1.326 176.581 175.510 -0.426 0.000 1.239 28 N CA -0.254 52.603 53.050 -0.320 0.000 0.909 28 N CB 0.547 38.748 38.487 -0.476 0.000 1.066 28 N HN 0.534 nan 8.380 nan 0.000 0.474 29 I N -0.062 120.324 120.570 -0.306 0.000 4.018 29 I HA 0.220 4.392 4.170 0.003 0.000 0.337 29 I C -0.288 175.794 176.117 -0.057 0.000 1.327 29 I CA -0.304 60.887 61.300 -0.181 0.000 1.100 29 I CB -0.271 37.727 38.000 -0.003 0.000 1.025 29 I HN 0.485 nan 8.210 nan 0.000 0.396 30 H N 2.821 121.724 119.070 -0.280 0.000 2.692 30 H HA -0.191 4.367 4.556 0.003 0.000 0.316 30 H C 0.150 175.485 175.328 0.012 0.000 1.176 30 H CA 0.774 56.727 56.048 -0.159 0.000 1.142 30 H CB -1.760 27.763 29.762 -0.398 0.000 1.475 30 H HN 0.762 nan 8.280 nan 0.000 0.423 31 N N -2.393 116.341 118.700 0.055 0.000 2.936 31 N HA -0.229 4.513 4.740 0.003 0.000 0.236 31 N C -0.489 174.803 175.510 -0.365 0.000 0.930 31 N CA 1.381 54.294 53.050 -0.228 0.000 0.966 31 N CB -1.295 36.803 38.487 -0.647 0.000 1.090 31 N HN 0.521 nan 8.380 nan 0.000 0.592 32 Y N 0.998 121.351 120.300 0.089 0.000 2.667 32 Y HA 0.460 5.012 4.550 0.003 0.000 0.340 32 Y C 0.473 176.464 175.900 0.151 0.000 1.303 32 Y CA -0.156 58.106 58.100 0.270 0.000 1.769 32 Y CB 0.182 38.936 38.460 0.490 0.000 1.804 32 Y HN 0.121 nan 8.280 nan 0.000 0.451 33 L N 1.554 122.797 121.223 0.033 0.000 2.408 33 L HA 0.929 5.271 4.340 0.003 0.000 0.268 33 L C -0.903 175.934 176.870 -0.054 0.000 0.986 33 L CA -0.568 54.202 54.840 -0.117 0.000 0.820 33 L CB 1.562 43.259 42.059 -0.603 0.000 1.303 33 L HN 0.269 nan 8.230 nan 0.000 0.411 34 A N 3.175 125.972 122.820 -0.038 0.000 2.384 34 A HA 0.868 5.190 4.320 0.003 0.000 0.312 34 A C -2.070 175.340 177.584 -0.290 0.000 1.113 34 A CA -0.476 51.523 52.037 -0.063 0.000 0.779 34 A CB 0.927 19.947 19.000 0.034 0.000 1.307 34 A HN 0.711 nan 8.150 nan 0.000 0.436 35 W N -0.424 120.761 121.300 -0.192 0.000 2.819 35 W HA 0.673 5.335 4.660 0.004 0.000 0.337 35 W C -1.317 175.020 176.519 -0.304 0.000 1.077 35 W CA 0.017 57.309 57.345 -0.087 0.000 1.226 35 W CB 1.615 31.102 29.460 0.046 0.000 1.419 35 W HN 0.608 nan 8.180 nan 0.000 0.502 36 Y N 0.975 121.568 120.300 0.488 0.000 2.499 36 Y HA 0.418 4.970 4.550 0.003 0.000 0.347 36 Y C -0.080 175.968 175.900 0.247 0.000 0.987 36 Y CA -1.387 56.907 58.100 0.324 0.000 1.044 36 Y CB 2.130 40.767 38.460 0.295 0.000 1.245 36 Y HN 0.306 nan 8.280 nan 0.000 0.461 37 Q N 2.400 122.319 119.800 0.198 0.000 2.312 37 Q HA 0.424 4.766 4.340 0.003 0.000 0.263 37 Q C -1.570 174.409 176.000 -0.036 0.000 0.995 37 Q CA -0.897 54.810 55.803 -0.160 0.000 0.853 37 Q CB 2.015 30.603 28.738 -0.250 0.000 1.300 37 Q HN 0.813 nan 8.270 nan 0.000 0.448 38 Q N 3.457 123.205 119.800 -0.087 0.000 2.303 38 Q HA 0.313 4.655 4.340 0.003 0.000 0.267 38 Q C -1.257 174.736 176.000 -0.013 0.000 1.011 38 Q CA -0.811 55.001 55.803 0.015 0.000 0.740 38 Q CB 1.235 30.049 28.738 0.127 0.000 1.250 38 Q HN 0.438 nan 8.270 nan 0.000 0.458 39 K N 1.991 122.392 120.400 0.003 0.000 2.126 39 K HA 0.153 4.474 4.320 0.003 0.000 0.257 39 K C -0.223 176.396 176.600 0.030 0.000 1.007 39 K CA -0.581 55.719 56.287 0.022 0.000 0.928 39 K CB 0.798 33.317 32.500 0.031 0.000 1.013 39 K HN 0.597 nan 8.250 nan 0.000 0.473 40 Q N 0.252 120.074 119.800 0.037 0.000 2.263 40 Q HA 0.131 4.473 4.340 0.003 0.000 0.289 40 Q C 0.705 176.719 176.000 0.023 0.000 1.061 40 Q CA 1.724 57.546 55.803 0.033 0.000 0.927 40 Q CB -0.260 28.498 28.738 0.034 0.000 1.154 40 Q HN 0.825 nan 8.270 nan 0.000 0.378 41 G N 2.886 111.696 108.800 0.017 0.000 2.148 41 G HA2 -0.225 3.737 3.960 0.003 0.000 0.254 41 G HA3 -0.225 3.737 3.960 0.003 0.000 0.254 41 G C -0.206 174.697 174.900 0.006 0.000 0.981 41 G CA 0.417 45.522 45.100 0.009 0.000 0.670 41 G HN 0.497 nan 8.290 nan 0.000 0.528 42 K N -0.139 120.266 120.400 0.007 0.000 2.352 42 K HA 0.715 5.037 4.320 0.003 0.000 0.240 42 K C 0.165 176.762 176.600 -0.005 0.000 1.017 42 K CA -0.623 55.666 56.287 0.004 0.000 0.851 42 K CB 1.412 33.919 32.500 0.013 0.000 1.261 42 K HN 0.092 nan 8.250 nan 0.000 0.451 43 S N 1.834 117.528 115.700 -0.009 0.000 2.617 43 S HA 0.382 4.854 4.470 0.003 0.000 0.269 43 S C -2.296 172.298 174.600 -0.010 0.000 1.292 43 S CA -0.973 57.211 58.200 -0.026 0.000 1.010 43 S CB 0.613 63.798 63.200 -0.025 0.000 0.944 43 S HN 0.284 nan 8.310 nan 0.000 0.536 44 P HA 0.205 nan 4.420 nan 0.000 0.269 44 P C -0.858 176.496 177.300 0.089 0.000 1.215 44 P CA -0.195 62.916 63.100 0.017 0.000 0.780 44 P CB 0.413 32.043 31.700 -0.116 0.000 0.898 45 Q N 1.309 121.221 119.800 0.186 0.000 2.347 45 Q HA 0.362 4.704 4.340 0.003 0.000 0.271 45 Q C -0.773 175.419 176.000 0.320 0.000 1.064 45 Q CA -1.122 54.800 55.803 0.199 0.000 0.800 45 Q CB 2.129 30.925 28.738 0.097 0.000 1.304 45 Q HN 0.325 nan 8.270 nan 0.000 0.438 46 L N 2.729 124.140 121.223 0.312 0.000 2.499 46 L HA 0.044 4.385 4.340 0.003 0.000 0.273 46 L C 0.103 177.003 176.870 0.050 0.000 1.195 46 L CA 0.838 55.783 54.840 0.175 0.000 0.882 46 L CB 0.068 42.223 42.059 0.160 0.000 1.133 46 L HN 0.787 nan 8.230 nan 0.000 0.483 47 L N 4.401 125.614 121.223 -0.017 0.000 2.515 47 L HA 0.326 4.668 4.340 0.003 0.000 0.202 47 L C -0.349 176.513 176.870 -0.014 0.000 1.056 47 L CA 0.080 54.884 54.840 -0.060 0.000 0.847 47 L CB 0.510 42.518 42.059 -0.085 0.000 1.131 47 L HN 0.425 nan 8.230 nan 0.000 0.484 48 V N -0.815 119.133 119.914 0.057 0.000 2.888 48 V HA 0.350 4.472 4.120 0.003 0.000 0.309 48 V C -1.438 174.745 176.094 0.149 0.000 1.114 48 V CA -0.790 61.564 62.300 0.090 0.000 0.940 48 V CB 1.906 33.825 31.823 0.159 0.000 1.021 48 V HN 0.223 nan 8.190 nan 0.000 0.426 49 Y N 1.317 121.639 120.300 0.037 0.000 2.605 49 Y HA 0.745 5.297 4.550 0.003 0.000 0.343 49 Y C -0.269 175.689 175.900 0.097 0.000 1.036 49 Y CA -2.060 56.052 58.100 0.020 0.000 1.065 49 Y CB 0.856 39.296 38.460 -0.033 0.000 1.288 49 Y HN 0.585 nan 8.280 nan 0.000 0.481 50 Y N 2.285 122.647 120.300 0.103 0.000 3.054 50 Y HA -0.337 4.215 4.550 0.003 0.000 0.210 50 Y C 1.004 176.872 175.900 -0.053 0.000 1.212 50 Y CA 1.566 59.648 58.100 -0.030 0.000 1.118 50 Y CB -1.700 36.738 38.460 -0.036 0.000 1.292 50 Y HN 1.083 nan 8.280 nan 0.000 0.533 51 T N -2.917 111.571 114.554 -0.111 0.000 12.209 51 T HA -0.375 3.977 4.350 0.003 0.000 0.417 51 T C 1.018 175.745 174.700 0.046 0.000 1.458 51 T CA 3.185 65.274 62.100 -0.019 0.000 2.409 51 T CB -1.391 67.435 68.868 -0.070 0.000 2.842 51 T HN 1.042 nan 8.240 nan 0.000 0.841 52 T N -1.416 113.113 114.554 -0.042 0.000 2.975 52 T HA 0.323 4.674 4.350 0.003 0.000 0.261 52 T C 0.500 175.136 174.700 -0.107 0.000 0.984 52 T CA 0.540 62.615 62.100 -0.041 0.000 0.911 52 T CB 0.426 69.272 68.868 -0.037 0.000 1.127 52 T HN 0.470 nan 8.240 nan 0.000 0.514 53 T N 4.007 118.415 114.554 -0.243 0.000 2.761 53 T HA 0.541 4.893 4.350 0.003 0.000 0.296 53 T C -0.335 174.140 174.700 -0.375 0.000 0.934 53 T CA -0.576 61.273 62.100 -0.417 0.000 1.091 53 T CB 0.807 69.148 68.868 -0.878 0.000 0.896 53 T HN 0.039 nan 8.240 nan 0.000 0.515 54 L N 3.277 124.394 121.223 -0.177 0.000 2.380 54 L HA 0.506 4.848 4.340 0.003 0.000 0.273 54 L C 0.813 177.680 176.870 -0.004 0.000 1.138 54 L CA -0.069 54.730 54.840 -0.069 0.000 0.832 54 L CB 0.147 42.194 42.059 -0.019 0.000 1.124 54 L HN 0.830 nan 8.230 nan 0.000 0.454 55 A N 2.608 125.467 122.820 0.066 0.000 2.346 55 A HA 0.266 4.588 4.320 0.003 0.000 0.252 55 A C -0.182 177.452 177.584 0.083 0.000 1.089 55 A CA -0.661 51.465 52.037 0.148 0.000 0.797 55 A CB -0.035 19.042 19.000 0.129 0.000 1.047 55 A HN 0.712 nan 8.150 nan 0.000 0.494 56 D N 0.208 120.661 120.400 0.089 0.000 2.493 56 D HA 0.358 5.000 4.640 0.003 0.000 0.240 56 D C 1.356 177.680 176.300 0.041 0.000 1.142 56 D CA 2.021 56.056 54.000 0.059 0.000 0.872 56 D CB 0.596 41.428 40.800 0.053 0.000 1.173 56 D HN 1.097 nan 8.370 nan 0.000 0.467 57 G N 1.204 110.027 108.800 0.037 0.000 2.234 57 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 57 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 57 G C 0.418 175.338 174.900 0.033 0.000 0.987 57 G CA 0.211 45.331 45.100 0.034 0.000 0.625 57 G HN 0.532 nan 8.290 nan 0.000 0.532 58 V N 2.819 122.744 119.914 0.019 0.000 2.508 58 V HA 0.379 4.501 4.120 0.003 0.000 0.281 58 V C -1.071 175.066 176.094 0.072 0.000 1.041 58 V CA -0.980 61.319 62.300 -0.002 0.000 1.016 58 V CB 0.972 32.746 31.823 -0.081 0.000 0.984 58 V HN 0.200 nan 8.190 nan 0.000 0.478 59 P HA 0.075 nan 4.420 nan 0.000 0.266 59 P C 0.865 178.296 177.300 0.218 0.000 1.195 59 P CA -0.010 63.208 63.100 0.198 0.000 0.768 59 P CB 0.535 32.393 31.700 0.264 0.000 0.838 60 S N 2.991 118.759 115.700 0.113 0.000 2.507 60 S HA -0.186 4.285 4.470 0.003 0.000 0.235 60 S C 1.500 176.128 174.600 0.046 0.000 0.988 60 S CA 0.515 58.760 58.200 0.074 0.000 0.944 60 S CB -0.683 62.537 63.200 0.033 0.000 0.762 60 S HN 0.567 nan 8.310 nan 0.000 0.526 61 R N -0.089 120.419 120.500 0.014 0.000 2.237 61 R HA 0.109 4.450 4.340 0.003 0.000 0.219 61 R C -0.320 175.854 176.300 -0.210 0.000 1.080 61 R CA 0.404 56.426 56.100 -0.130 0.000 0.995 61 R CB -0.614 29.549 30.300 -0.227 0.000 0.875 61 R HN 0.411 nan 8.270 nan 0.000 0.462 62 F N 2.001 121.906 119.950 -0.076 0.000 2.396 62 F HA 0.260 4.789 4.527 0.003 0.000 0.343 62 F C 0.455 176.191 175.800 -0.106 0.000 1.104 62 F CA -0.235 57.701 58.000 -0.107 0.000 1.161 62 F CB 1.634 40.588 39.000 -0.077 0.000 1.146 62 F HN 0.066 nan 8.300 nan 0.000 0.522 63 S N 1.579 117.296 115.700 0.028 0.000 2.546 63 S HA 0.836 5.308 4.470 0.003 0.000 0.272 63 S C -0.725 173.835 174.600 -0.067 0.000 1.140 63 S CA -0.802 57.386 58.200 -0.021 0.000 0.920 63 S CB 1.496 64.669 63.200 -0.044 0.000 1.083 63 S HN 0.937 nan 8.310 nan 0.000 0.476 64 G N 1.009 109.790 108.800 -0.033 0.000 2.448 64 G HA2 0.752 4.714 3.960 0.003 0.000 0.324 64 G HA3 0.752 4.714 3.960 0.003 0.000 0.324 64 G C -0.561 174.365 174.900 0.044 0.000 1.203 64 G CA -0.539 44.561 45.100 -0.000 0.000 0.954 64 G HN 1.581 nan 8.290 nan 0.000 0.480 65 S N -0.647 115.111 115.700 0.097 0.000 2.638 65 S HA 0.970 5.441 4.470 0.003 0.000 0.274 65 S C -0.146 174.530 174.600 0.126 0.000 1.157 65 S CA -0.093 58.149 58.200 0.070 0.000 0.826 65 S CB 1.820 65.023 63.200 0.004 0.000 1.139 65 S HN 2.503 nan 8.310 nan 0.000 0.474 66 G N -0.125 108.667 108.800 -0.013 0.000 2.351 66 G HA2 0.506 4.468 3.960 0.003 0.000 0.353 66 G HA3 0.506 4.468 3.960 0.003 0.000 0.353 66 G C -0.782 173.898 174.900 -0.366 0.000 1.358 66 G CA 0.118 45.055 45.100 -0.271 0.000 0.995 66 G HN 2.369 nan 8.290 nan 0.000 0.611 67 S N -1.492 113.773 115.700 -0.725 0.000 2.597 67 S HA 0.861 5.333 4.470 0.003 0.000 0.274 67 S C 1.064 175.371 174.600 -0.488 0.000 1.132 67 S CA 0.687 58.629 58.200 -0.430 0.000 0.835 67 S CB 1.150 64.215 63.200 -0.225 0.000 1.092 67 S HN 3.041 nan 8.310 nan 0.000 0.457 68 G N 1.948 110.591 108.800 -0.262 0.000 2.677 68 G HA2 -0.377 3.585 3.960 0.003 0.000 0.321 68 G HA3 -0.377 3.585 3.960 0.003 0.000 0.321 68 G C 0.949 175.755 174.900 -0.157 0.000 1.181 68 G CA 1.861 46.814 45.100 -0.244 0.000 0.965 68 G HN 2.335 nan 8.290 nan 0.000 0.548 69 T N -0.734 113.716 114.554 -0.174 0.000 3.054 69 T HA 0.467 4.819 4.350 0.003 0.000 0.255 69 T C 0.699 175.360 174.700 -0.065 0.000 1.035 69 T CA 1.160 63.229 62.100 -0.052 0.000 0.941 69 T CB 0.178 69.012 68.868 -0.057 0.000 1.026 69 T HN 1.183 nan 8.240 nan 0.000 0.533 70 Q N 0.014 119.605 119.800 -0.348 0.000 2.337 70 Q HA 0.671 5.013 4.340 0.003 0.000 0.270 70 Q C -1.890 173.760 176.000 -0.584 0.000 1.043 70 Q CA -1.114 54.528 55.803 -0.268 0.000 0.794 70 Q CB 1.623 30.268 28.738 -0.155 0.000 1.281 70 Q HN 0.378 nan 8.270 nan 0.000 0.446 71 Y N 0.015 120.355 120.300 0.067 0.000 2.609 71 Y HA 0.705 5.257 4.550 0.003 0.000 0.342 71 Y C -0.407 175.631 175.900 0.231 0.000 1.058 71 Y CA -0.786 57.397 58.100 0.138 0.000 1.055 71 Y CB 3.061 41.618 38.460 0.162 0.000 1.292 71 Y HN 0.751 nan 8.280 nan 0.000 0.476 72 S N 1.296 117.230 115.700 0.390 0.000 2.550 72 S HA 0.628 5.100 4.470 0.003 0.000 0.270 72 S C -2.188 172.402 174.600 -0.017 0.000 1.145 72 S CA -0.647 57.681 58.200 0.213 0.000 0.852 72 S CB 2.253 65.485 63.200 0.053 0.000 1.119 72 S HN 0.511 nan 8.310 nan 0.000 0.465 73 L N 2.354 123.326 121.223 -0.419 0.000 2.356 73 L HA 0.700 5.042 4.340 0.003 0.000 0.277 73 L C -0.780 175.829 176.870 -0.434 0.000 0.996 73 L CA -0.125 54.282 54.840 -0.721 0.000 0.822 73 L CB 1.276 42.389 42.059 -1.576 0.000 1.256 73 L HN 0.665 nan 8.230 nan 0.000 0.413 74 K N 5.433 125.651 120.400 -0.303 0.000 2.324 74 K HA 0.658 4.980 4.320 0.003 0.000 0.253 74 K C -1.522 174.909 176.600 -0.281 0.000 0.932 74 K CA -0.605 55.530 56.287 -0.253 0.000 0.799 74 K CB 1.362 33.756 32.500 -0.176 0.000 1.154 74 K HN 0.702 nan 8.250 nan 0.000 0.425 75 I N 3.377 123.739 120.570 -0.347 0.000 2.411 75 I HA 0.227 4.399 4.170 0.003 0.000 0.284 75 I C -0.866 175.030 176.117 -0.368 0.000 1.012 75 I CA -0.921 60.084 61.300 -0.493 0.000 1.119 75 I CB 1.691 39.311 38.000 -0.634 0.000 1.261 75 I HN 0.561 nan 8.210 nan 0.000 0.448 76 N N 4.042 122.549 118.700 -0.322 0.000 2.444 76 N HA 0.236 4.978 4.740 0.003 0.000 0.271 76 N C -0.229 175.150 175.510 -0.217 0.000 1.069 76 N CA -0.160 52.757 53.050 -0.222 0.000 0.965 76 N CB 0.974 39.364 38.487 -0.162 0.000 1.092 76 N HN 0.570 nan 8.380 nan 0.000 0.476 77 S N 0.380 115.978 115.700 -0.169 0.000 3.484 77 S HA -0.184 4.288 4.470 0.003 0.000 0.384 77 S C 0.077 174.574 174.600 -0.171 0.000 0.932 77 S CA 0.016 58.133 58.200 -0.137 0.000 1.293 77 S CB -1.893 61.247 63.200 -0.100 0.000 0.919 77 S HN 0.600 nan 8.310 nan 0.000 0.540 78 L N -0.760 120.334 121.223 -0.216 0.000 2.506 78 L HA 0.463 4.805 4.340 0.003 0.000 0.281 78 L C 0.467 177.238 176.870 -0.166 0.000 1.228 78 L CA 0.607 55.284 54.840 -0.272 0.000 0.850 78 L CB 0.515 42.355 42.059 -0.365 0.000 1.110 78 L HN 0.322 nan 8.230 nan 0.000 0.496 79 Q N 2.334 122.047 119.800 -0.145 0.000 2.378 79 Q HA 0.422 4.764 4.340 0.003 0.000 0.276 79 Q C -1.913 174.143 176.000 0.093 0.000 1.083 79 Q CA -1.968 53.831 55.803 -0.007 0.000 0.856 79 Q CB 1.248 29.992 28.738 0.009 0.000 1.383 79 Q HN 0.405 nan 8.270 nan 0.000 0.458 80 P HA -0.217 nan 4.420 nan 0.000 0.216 80 P C 0.891 178.401 177.300 0.350 0.000 1.150 80 P CA 1.550 64.867 63.100 0.361 0.000 0.843 80 P CB 0.305 32.121 31.700 0.194 0.000 0.787 81 E N -0.940 119.382 120.200 0.204 0.000 2.511 81 E HA -0.125 4.227 4.350 0.003 0.000 0.196 81 E C 0.480 177.195 176.600 0.191 0.000 1.066 81 E CA 0.898 57.408 56.400 0.182 0.000 0.871 81 E CB -0.690 29.093 29.700 0.138 0.000 0.863 81 E HN 0.286 nan 8.360 nan 0.000 0.520 82 D N 0.475 120.958 120.400 0.139 0.000 2.333 82 D HA 0.058 4.700 4.640 0.003 0.000 0.208 82 D C 0.015 176.373 176.300 0.098 0.000 0.984 82 D CA 0.088 54.168 54.000 0.133 0.000 0.873 82 D CB -0.237 40.537 40.800 -0.044 0.000 0.935 82 D HN 0.113 nan 8.370 nan 0.000 0.521 83 F N 0.937 120.983 119.950 0.159 0.000 2.563 83 F HA 0.400 4.929 4.527 0.003 0.000 0.363 83 F C 1.680 177.548 175.800 0.112 0.000 1.123 83 F CA 0.823 58.907 58.000 0.140 0.000 1.307 83 F CB 0.791 39.841 39.000 0.083 0.000 1.115 83 F HN 0.002 nan 8.300 nan 0.000 0.592 84 G N 0.961 109.923 108.800 0.272 0.000 2.339 84 G HA2 0.237 4.199 3.960 0.003 0.000 0.275 84 G HA3 0.237 4.199 3.960 0.003 0.000 0.275 84 G C -1.525 173.408 174.900 0.055 0.000 1.323 84 G CA -0.976 44.190 45.100 0.110 0.000 0.927 84 G HN 0.610 nan 8.290 nan 0.000 0.486 85 S N -0.831 114.820 115.700 -0.082 0.000 2.593 85 S HA 0.835 5.306 4.470 0.003 0.000 0.297 85 S C -1.472 172.926 174.600 -0.337 0.000 1.112 85 S CA -0.266 57.871 58.200 -0.106 0.000 1.043 85 S CB 1.291 64.441 63.200 -0.083 0.000 1.054 85 S HN 0.489 nan 8.310 nan 0.000 0.516 86 Y N 0.493 120.709 120.300 -0.139 0.000 2.477 86 Y HA 0.567 5.119 4.550 0.003 0.000 0.347 86 Y C -1.054 174.787 175.900 -0.099 0.000 0.981 86 Y CA -0.777 57.345 58.100 0.037 0.000 1.033 86 Y CB 1.354 39.892 38.460 0.132 0.000 1.245 86 Y HN 0.580 nan 8.280 nan 0.000 0.455 87 Y N 1.125 121.737 120.300 0.519 0.000 2.457 87 Y HA 0.554 5.106 4.550 0.003 0.000 0.343 87 Y C -0.205 175.943 175.900 0.414 0.000 0.994 87 Y CA -1.452 56.911 58.100 0.437 0.000 1.031 87 Y CB 1.559 40.221 38.460 0.337 0.000 1.246 87 Y HN 0.773 nan 8.280 nan 0.000 0.449 88 c N 1.431 120.170 118.600 0.232 0.000 2.364 88 c HA 0.833 5.405 4.570 0.003 0.000 0.356 88 c C -0.521 173.564 174.090 -0.008 0.000 1.201 88 c CA -0.623 55.502 56.329 -0.339 0.000 2.227 88 c CB 1.139 43.034 42.510 -1.025 0.000 2.387 88 c HN 0.914 nan 8.230 nan 0.000 0.546 89 Q N 1.620 121.346 119.800 -0.123 0.000 2.289 89 Q HA 0.370 4.712 4.340 0.003 0.000 0.270 89 Q C -1.150 174.717 176.000 -0.222 0.000 1.038 89 Q CA -0.248 55.392 55.803 -0.271 0.000 0.812 89 Q CB 1.620 30.143 28.738 -0.359 0.000 1.300 89 Q HN 1.066 nan 8.270 nan 0.000 0.427 90 H N 2.143 121.020 119.070 -0.323 0.000 2.483 90 H HA 0.377 4.934 4.556 0.003 0.000 0.338 90 H C -1.149 174.045 175.328 -0.224 0.000 1.152 90 H CA -0.487 55.482 56.048 -0.130 0.000 1.264 90 H CB 0.895 30.614 29.762 -0.071 0.000 1.510 90 H HN 0.641 nan 8.280 nan 0.000 0.530 91 F N 1.295 121.347 119.950 0.171 0.000 2.814 91 F HA 0.137 4.666 4.527 0.004 0.000 0.326 91 F C -0.081 175.832 175.800 0.189 0.000 1.159 91 F CA -0.755 57.297 58.000 0.087 0.000 1.234 91 F CB 0.421 39.489 39.000 0.113 0.000 1.016 91 F HN 0.552 nan 8.300 nan 0.000 0.510 92 W N 2.330 123.865 121.300 0.392 0.000 2.433 92 W HA 0.418 5.080 4.660 0.002 0.000 0.331 92 W C 0.694 177.278 176.519 0.110 0.000 1.110 92 W CA 0.309 57.746 57.345 0.154 0.000 1.450 92 W CB 0.666 30.233 29.460 0.178 0.000 1.348 92 W HN 0.228 nan 8.180 nan 0.000 0.415 93 S N 2.854 118.274 115.700 -0.467 0.000 3.245 93 S HA -0.254 4.217 4.470 0.003 0.000 0.631 93 S C -0.096 174.420 174.600 -0.140 0.000 2.821 93 S CA 1.481 59.455 58.200 -0.377 0.000 3.266 93 S CB -1.219 61.714 63.200 -0.446 0.000 0.314 93 S HN 0.910 nan 8.310 nan 0.000 1.621 94 T N 1.288 115.780 114.554 -0.105 0.000 2.903 94 T HA 0.789 5.141 4.350 0.003 0.000 0.299 94 T C -2.898 171.788 174.700 -0.023 0.000 1.093 94 T CA -0.910 61.148 62.100 -0.070 0.000 1.002 94 T CB 1.596 70.412 68.868 -0.086 0.000 1.127 94 T HN 0.793 nan 8.240 nan 0.000 0.488 95 P HA 0.529 nan 4.420 nan 0.000 0.277 95 P C -0.821 176.417 177.300 -0.104 0.000 1.240 95 P CA -0.715 62.352 63.100 -0.055 0.000 0.798 95 P CB 0.829 32.508 31.700 -0.034 0.000 0.979 96 R N 0.339 120.666 120.500 -0.288 0.000 2.500 96 R HA 0.651 4.993 4.340 0.003 0.000 0.275 96 R C 0.561 176.569 176.300 -0.486 0.000 1.051 96 R CA -0.030 55.675 56.100 -0.659 0.000 1.088 96 R CB 0.588 30.412 30.300 -0.792 0.000 1.063 96 R HN 0.676 nan 8.270 nan 0.000 0.511 97 T N -1.966 112.237 114.554 -0.585 0.000 2.864 97 T HA 0.677 5.028 4.350 0.003 0.000 0.299 97 T C -0.815 173.669 174.700 -0.360 0.000 1.166 97 T CA -0.768 61.187 62.100 -0.241 0.000 1.007 97 T CB 0.969 69.859 68.868 0.037 0.000 1.219 97 T HN 0.205 nan 8.240 nan 0.000 0.506 98 F N -0.033 119.883 119.950 -0.057 0.000 2.556 98 F HA 0.720 5.249 4.527 0.002 0.000 0.327 98 F C 1.239 177.075 175.800 0.061 0.000 1.059 98 F CA -0.538 57.456 58.000 -0.010 0.000 0.953 98 F CB 1.774 40.754 39.000 -0.032 0.000 1.227 98 F HN 1.032 nan 8.300 nan 0.000 0.478 99 G N -0.069 108.914 108.800 0.305 0.000 2.599 99 G HA2 0.379 4.341 3.960 0.003 0.000 0.264 99 G HA3 0.379 4.341 3.960 0.003 0.000 0.264 99 G C 0.925 176.010 174.900 0.309 0.000 1.200 99 G CA -0.266 44.975 45.100 0.235 0.000 0.896 99 G HN 0.939 nan 8.290 nan 0.000 0.536 100 G N -1.335 107.602 108.800 0.227 0.000 2.776 100 G HA2 0.473 4.434 3.960 0.003 0.000 0.209 100 G HA3 0.473 4.434 3.960 0.003 0.000 0.209 100 G C 0.990 176.026 174.900 0.225 0.000 1.145 100 G CA 0.944 46.176 45.100 0.220 0.000 0.791 100 G HN 1.949 nan 8.290 nan 0.000 0.530 101 G N -1.747 107.145 108.800 0.153 0.000 2.692 101 G HA2 0.167 4.129 3.960 0.003 0.000 0.686 101 G HA3 0.167 4.129 3.960 0.003 0.000 0.686 101 G C -0.578 174.267 174.900 -0.091 0.000 1.243 101 G CA -0.378 44.588 45.100 -0.222 0.000 0.782 101 G HN 0.690 nan 8.290 nan 0.000 0.625 102 T N 1.488 115.970 114.554 -0.120 0.000 2.928 102 T HA 0.542 4.894 4.350 0.003 0.000 0.296 102 T C -0.077 174.650 174.700 0.045 0.000 1.000 102 T CA -0.687 61.423 62.100 0.017 0.000 0.989 102 T CB 1.881 70.799 68.868 0.084 0.000 1.005 102 T HN 0.689 nan 8.240 nan 0.000 0.442 103 K N 3.302 123.737 120.400 0.058 0.000 2.268 103 K HA 0.443 4.765 4.320 0.003 0.000 0.276 103 K C -0.827 175.853 176.600 0.133 0.000 1.080 103 K CA -0.805 55.536 56.287 0.091 0.000 0.910 103 K CB 0.429 32.969 32.500 0.068 0.000 1.163 103 K HN 0.343 nan 8.250 nan 0.000 0.465 104 L N 4.718 126.061 121.223 0.200 0.000 2.260 104 L HA 0.299 4.641 4.340 0.003 0.000 0.289 104 L C -1.006 176.067 176.870 0.339 0.000 1.057 104 L CA 0.399 55.363 54.840 0.208 0.000 0.811 104 L CB 0.748 42.911 42.059 0.174 0.000 1.184 104 L HN 0.609 nan 8.230 nan 0.000 0.429 105 E N 4.490 124.883 120.200 0.322 0.000 2.277 105 E HA 0.462 4.814 4.350 0.003 0.000 0.266 105 E C -0.717 176.062 176.600 0.299 0.000 0.901 105 E CA -0.952 55.629 56.400 0.301 0.000 0.782 105 E CB 2.122 31.898 29.700 0.127 0.000 1.228 105 E HN 0.531 nan 8.360 nan 0.000 0.424 106 I N 2.295 122.805 120.570 -0.100 0.000 2.683 106 I HA -0.022 4.150 4.170 0.003 0.000 0.286 106 I C 0.773 176.866 176.117 -0.041 0.000 1.175 106 I CA 0.275 61.406 61.300 -0.281 0.000 1.429 106 I CB 0.151 37.811 38.000 -0.567 0.000 1.371 106 I HN 0.404 nan 8.210 nan 0.000 0.569 107 K N 0.000 120.418 120.400 0.029 0.000 2.780 107 K HA 0.000 4.322 4.320 0.003 0.000 0.191 107 K CA 0.000 56.303 56.287 0.027 0.000 0.838 107 K CB 0.000 32.529 32.500 0.048 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543