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 1uad_1_D DATA FIRST_RESID 4 DATA SEQUENCE SRQPPLVTGI SPNEGIPWTK VTIRGENLGT GPTDLIGLTI CGHNCLLTAE DATA SEQUENCE WMSASKIVCR VGQAKNDKGD IIVTTKSGGR GTSTVSFKLL KP 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 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 4 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 5 R N 0.720 121.221 120.500 0.002 0.000 2.795 5 R HA 0.615 4.955 4.340 -0.000 0.000 0.268 5 R C -1.380 174.927 176.300 0.010 0.000 1.041 5 R CA -0.635 55.471 56.100 0.009 0.000 0.927 5 R CB 0.100 30.409 30.300 0.015 0.000 1.235 5 R HN 0.257 nan 8.270 nan 0.000 0.463 6 Q N 0.997 120.806 119.800 0.014 0.000 2.317 6 Q HA 0.389 4.729 4.340 -0.000 0.000 0.229 6 Q C -2.154 173.856 176.000 0.016 0.000 0.984 6 Q CA -1.386 54.425 55.803 0.013 0.000 0.911 6 Q CB 0.024 28.771 28.738 0.014 0.000 1.217 6 Q HN 0.169 nan 8.270 nan 0.000 0.501 7 P HA 0.061 nan 4.420 nan 0.000 0.267 7 P C -2.471 174.841 177.300 0.020 0.000 1.200 7 P CA -0.776 62.333 63.100 0.015 0.000 0.772 7 P CB 0.084 31.790 31.700 0.011 0.000 0.855 8 P HA 0.195 nan 4.420 nan 0.000 0.271 8 P C -1.046 176.266 177.300 0.021 0.000 1.218 8 P CA 0.161 63.279 63.100 0.029 0.000 0.780 8 P CB 0.398 32.119 31.700 0.034 0.000 0.901 9 L N 4.315 125.550 121.223 0.020 0.000 2.446 9 L HA 0.345 4.685 4.340 -0.000 0.000 0.268 9 L C -1.258 175.618 176.870 0.011 0.000 0.975 9 L CA -0.560 54.288 54.840 0.014 0.000 0.848 9 L CB 1.632 43.698 42.059 0.012 0.000 1.225 9 L HN 0.006 nan 8.230 nan 0.000 0.410 10 V N 4.064 123.983 119.914 0.009 0.000 2.432 10 V HA 0.348 4.468 4.120 -0.000 0.000 0.271 10 V C 1.128 177.226 176.094 0.007 0.000 1.046 10 V CA 0.515 62.818 62.300 0.005 0.000 0.945 10 V CB 0.998 32.824 31.823 0.005 0.000 0.992 10 V HN 0.911 nan 8.190 nan 0.000 0.471 11 T N 0.430 114.986 114.554 0.003 0.000 3.043 11 T HA 0.410 4.760 4.350 -0.000 0.000 0.272 11 T C 0.503 175.206 174.700 0.005 0.000 0.990 11 T CA 0.344 62.447 62.100 0.005 0.000 0.897 11 T CB 0.516 69.385 68.868 0.002 0.000 1.111 11 T HN 0.862 nan 8.240 nan 0.000 0.529 12 G N 0.856 109.658 108.800 0.003 0.000 2.719 12 G HA2 0.654 4.614 3.960 -0.000 0.000 0.298 12 G HA3 0.654 4.614 3.960 -0.000 0.000 0.298 12 G C -2.108 172.796 174.900 0.007 0.000 1.411 12 G CA -0.755 44.348 45.100 0.005 0.000 0.991 12 G HN 0.326 nan 8.290 nan 0.000 0.509 13 I N 0.977 121.562 120.570 0.024 0.000 2.548 13 I HA 0.723 4.893 4.170 -0.000 0.000 0.287 13 I C -0.742 175.406 176.117 0.053 0.000 1.103 13 I CA -0.592 60.729 61.300 0.035 0.000 1.049 13 I CB 2.278 40.330 38.000 0.087 0.000 1.232 13 I HN 0.440 nan 8.210 nan 0.000 0.429 14 S N 9.272 124.989 115.700 0.028 0.000 2.756 14 S HA 0.718 5.188 4.470 -0.000 0.000 0.303 14 S C -2.842 171.780 174.600 0.038 0.000 1.135 14 S CA -1.202 57.021 58.200 0.038 0.000 1.066 14 S CB 1.210 64.418 63.200 0.013 0.000 1.008 14 S HN 0.507 nan 8.310 nan 0.000 0.482 15 P HA 0.324 nan 4.420 nan 0.000 0.279 15 P C -0.150 177.303 177.300 0.255 0.000 1.276 15 P CA -0.458 62.726 63.100 0.139 0.000 0.801 15 P CB 0.561 32.343 31.700 0.137 0.000 1.127 16 N N -1.489 117.326 118.700 0.192 0.000 2.336 16 N HA -0.025 4.715 4.740 -0.000 0.000 0.189 16 N C 0.055 175.554 175.510 -0.019 0.000 1.113 16 N CA 0.064 53.239 53.050 0.209 0.000 0.858 16 N CB -0.075 38.457 38.487 0.075 0.000 0.970 16 N HN 0.581 nan 8.380 nan 0.000 0.471 17 E N -2.554 117.606 120.200 -0.066 0.000 2.430 17 E HA 0.726 5.076 4.350 -0.000 0.000 0.279 17 E C -0.831 175.709 176.600 -0.099 0.000 1.003 17 E CA -1.410 54.685 56.400 -0.508 0.000 0.801 17 E CB 1.700 31.222 29.700 -0.297 0.000 1.313 17 E HN 0.053 nan 8.360 nan 0.000 0.459 18 G N 0.636 109.354 108.800 -0.138 0.000 2.340 18 G HA2 0.342 4.302 3.960 -0.000 0.000 0.300 18 G HA3 0.342 4.302 3.960 -0.000 0.000 0.300 18 G C -0.669 174.305 174.900 0.124 0.000 1.488 18 G CA -0.582 44.592 45.100 0.124 0.000 0.878 18 G HN 0.862 nan 8.290 nan 0.000 0.618 19 I N -1.070 119.566 120.570 0.109 0.000 3.004 19 I HA 0.522 4.692 4.170 -0.000 0.000 0.287 19 I C -2.215 173.989 176.117 0.145 0.000 1.144 19 I CA -1.829 59.531 61.300 0.099 0.000 1.353 19 I CB 0.501 38.551 38.000 0.083 0.000 1.417 19 I HN 0.174 nan 8.210 nan 0.000 0.602 20 P HA -0.077 nan 4.420 nan 0.000 0.267 20 P C -1.032 176.430 177.300 0.271 0.000 1.201 20 P CA 0.564 63.746 63.100 0.136 0.000 0.775 20 P CB 0.013 31.806 31.700 0.156 0.000 0.854 21 W N -1.297 120.000 121.300 -0.005 0.000 3.160 21 W HA -0.195 4.465 4.660 -0.000 0.000 0.299 21 W C 0.051 176.576 176.519 0.010 0.000 1.141 21 W CA 0.660 58.007 57.345 0.003 0.000 0.612 21 W CB -2.808 26.656 29.460 0.007 0.000 2.186 21 W HN 0.191 nan 8.180 nan 0.000 1.364 22 T N 0.852 115.486 114.554 0.134 0.000 2.907 22 T HA 0.218 4.568 4.350 -0.000 0.000 0.298 22 T C 0.482 175.196 174.700 0.023 0.000 1.017 22 T CA -0.420 61.745 62.100 0.107 0.000 1.118 22 T CB 1.153 70.108 68.868 0.146 0.000 0.948 22 T HN 0.000 nan 8.240 nan 0.000 0.531 23 K N 3.233 123.654 120.400 0.034 0.000 2.312 23 K HA 0.414 4.734 4.320 -0.000 0.000 0.287 23 K C -0.377 176.198 176.600 -0.042 0.000 1.062 23 K CA -0.582 55.701 56.287 -0.007 0.000 0.934 23 K CB 0.204 32.717 32.500 0.021 0.000 1.027 23 K HN 0.472 nan 8.250 nan 0.000 0.478 24 V N 0.901 120.751 119.914 -0.107 0.000 2.628 24 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 24 V C -0.448 175.585 176.094 -0.101 0.000 1.045 24 V CA -0.702 61.522 62.300 -0.127 0.000 0.905 24 V CB 1.796 33.446 31.823 -0.288 0.000 0.997 24 V HN 0.648 nan 8.190 nan 0.000 0.436 25 T N 5.949 120.461 114.554 -0.070 0.000 2.767 25 T HA 0.655 5.005 4.350 -0.000 0.000 0.288 25 T C -0.151 174.509 174.700 -0.066 0.000 0.963 25 T CA 0.028 62.089 62.100 -0.064 0.000 1.019 25 T CB 0.678 69.518 68.868 -0.047 0.000 0.923 25 T HN 0.634 nan 8.240 nan 0.000 0.468 26 I N 4.215 124.741 120.570 -0.074 0.000 2.339 26 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 26 I C 0.146 176.226 176.117 -0.062 0.000 0.994 26 I CA -0.991 60.271 61.300 -0.063 0.000 1.191 26 I CB 0.973 38.935 38.000 -0.064 0.000 1.343 26 I HN 0.246 nan 8.210 nan 0.000 0.458 27 R N 4.272 124.745 120.500 -0.045 0.000 2.664 27 R HA 0.888 5.228 4.340 -0.000 0.000 0.286 27 R C 0.024 176.305 176.300 -0.031 0.000 0.967 27 R CA -0.854 55.218 56.100 -0.047 0.000 0.933 27 R CB 1.842 32.119 30.300 -0.039 0.000 1.146 27 R HN 0.890 nan 8.270 nan 0.000 0.468 28 G N 0.571 109.352 108.800 -0.031 0.000 2.392 28 G HA2 0.220 4.180 3.960 -0.000 0.000 0.260 28 G HA3 0.220 4.180 3.960 -0.000 0.000 0.260 28 G C -1.611 173.283 174.900 -0.009 0.000 1.226 28 G CA -0.637 44.454 45.100 -0.014 0.000 0.913 28 G HN 0.350 nan 8.290 nan 0.000 0.483 29 E N 0.915 121.119 120.200 0.005 0.000 2.266 29 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 29 E C -0.645 175.975 176.600 0.033 0.000 0.879 29 E CA -0.953 55.456 56.400 0.016 0.000 0.762 29 E CB 1.582 31.291 29.700 0.014 0.000 1.199 29 E HN 0.482 nan 8.360 nan 0.000 0.422 30 N N 2.377 121.107 118.700 0.051 0.000 2.725 30 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 30 N C 0.062 175.630 175.510 0.096 0.000 1.031 30 N CA 0.519 53.612 53.050 0.072 0.000 0.720 30 N CB -1.016 37.500 38.487 0.048 0.000 0.930 30 N HN 0.579 nan 8.380 nan 0.000 0.543 31 L N -0.833 120.468 121.223 0.131 0.000 2.627 31 L HA 0.251 4.591 4.340 -0.000 0.000 0.232 31 L C 1.272 178.349 176.870 0.345 0.000 1.150 31 L CA 0.379 55.320 54.840 0.168 0.000 0.917 31 L CB -0.287 41.829 42.059 0.095 0.000 1.104 31 L HN 0.479 nan 8.230 nan 0.000 0.445 32 G N -0.508 108.495 108.800 0.339 0.000 2.634 32 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.568 32 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.568 32 G C 0.348 175.375 174.900 0.210 0.000 1.495 32 G CA -0.176 45.075 45.100 0.251 0.000 0.903 32 G HN 0.068 nan 8.290 nan 0.000 0.646 33 T N -1.017 113.498 114.554 -0.065 0.000 3.085 33 T HA 0.517 4.867 4.350 -0.000 0.000 0.263 33 T C 1.321 175.786 174.700 -0.392 0.000 1.127 33 T CA 1.437 63.488 62.100 -0.081 0.000 1.103 33 T CB 0.399 69.216 68.868 -0.084 0.000 0.921 33 T HN 2.247 nan 8.240 nan 0.000 0.510 34 G N 0.553 108.772 108.800 -0.969 0.000 2.451 34 G HA2 0.465 4.425 3.960 -0.000 0.000 0.292 34 G HA3 0.465 4.425 3.960 -0.000 0.000 0.292 34 G C -2.750 171.217 174.900 -1.554 0.000 1.427 34 G CA -0.861 43.365 45.100 -1.457 0.000 0.792 34 G HN -0.237 nan 8.290 nan 0.000 0.498 35 P HA -0.024 nan 4.420 nan 0.000 0.218 35 P C 1.793 178.916 177.300 -0.295 0.000 1.148 35 P CA 1.926 64.778 63.100 -0.414 0.000 0.822 35 P CB 0.208 31.844 31.700 -0.107 0.000 0.784 36 T N -1.637 112.743 114.554 -0.291 0.000 3.055 36 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 36 T C 1.371 175.959 174.700 -0.186 0.000 1.111 36 T CA 1.055 63.043 62.100 -0.186 0.000 1.118 36 T CB -0.706 68.073 68.868 -0.148 0.000 0.909 36 T HN 0.124 nan 8.240 nan 0.000 0.501 37 D N 0.452 120.688 120.400 -0.273 0.000 2.312 37 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 37 D C 0.425 176.646 176.300 -0.130 0.000 0.964 37 D CA 0.080 53.959 54.000 -0.202 0.000 0.877 37 D CB -0.167 40.485 40.800 -0.247 0.000 0.924 37 D HN 0.186 nan 8.370 nan 0.000 0.515 38 L N 1.580 122.726 121.223 -0.128 0.000 2.315 38 L HA 0.228 4.568 4.340 -0.000 0.000 0.283 38 L C 0.666 177.517 176.870 -0.031 0.000 1.089 38 L CA 0.227 55.046 54.840 -0.034 0.000 0.833 38 L CB 0.433 42.510 42.059 0.030 0.000 1.170 38 L HN 0.180 nan 8.230 nan 0.000 0.442 39 I N 1.687 122.244 120.570 -0.022 0.000 4.102 39 I HA 0.636 4.806 4.170 -0.000 0.000 0.325 39 I C 0.372 176.477 176.117 -0.020 0.000 1.471 39 I CA -0.177 61.109 61.300 -0.024 0.000 1.133 39 I CB 0.446 38.429 38.000 -0.028 0.000 1.184 39 I HN 0.597 nan 8.210 nan 0.000 0.451 40 G N 2.143 110.935 108.800 -0.014 0.000 2.752 40 G HA2 0.580 4.540 3.960 -0.000 0.000 0.298 40 G HA3 0.580 4.540 3.960 -0.000 0.000 0.298 40 G C -2.207 172.684 174.900 -0.014 0.000 1.434 40 G CA -0.469 44.620 45.100 -0.018 0.000 1.004 40 G HN 0.070 nan 8.290 nan 0.000 0.560 41 L N 1.535 122.741 121.223 -0.029 0.000 2.680 41 L HA 0.697 5.037 4.340 -0.000 0.000 0.260 41 L C -0.725 176.115 176.870 -0.050 0.000 0.975 41 L CA -0.214 54.607 54.840 -0.031 0.000 0.920 41 L CB 1.826 43.867 42.059 -0.030 0.000 1.234 41 L HN 0.528 nan 8.230 nan 0.000 0.429 42 T N 5.942 120.475 114.554 -0.035 0.000 2.824 42 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 42 T C -0.416 174.279 174.700 -0.007 0.000 0.993 42 T CA -0.223 61.859 62.100 -0.030 0.000 0.967 42 T CB 1.544 70.400 68.868 -0.021 0.000 0.960 42 T HN 0.391 nan 8.240 nan 0.000 0.441 43 I N 1.915 122.494 120.570 0.014 0.000 2.439 43 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 43 I C -0.009 176.163 176.117 0.091 0.000 1.021 43 I CA -0.679 60.641 61.300 0.032 0.000 1.091 43 I CB 1.485 39.459 38.000 -0.042 0.000 1.242 43 I HN 0.845 nan 8.210 nan 0.000 0.439 44 C N 5.040 124.398 119.300 0.096 0.000 4.350 44 C HA -0.155 4.305 4.460 -0.000 0.000 0.302 44 C C 1.641 176.683 174.990 0.086 0.000 1.390 44 C CA 0.568 59.644 59.018 0.096 0.000 2.016 44 C CB -2.502 25.313 27.740 0.124 0.000 1.271 44 C HN 1.321 nan 8.230 nan 0.000 0.760 45 G N -0.924 107.916 108.800 0.068 0.000 2.284 45 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.261 45 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.261 45 G C -0.083 174.858 174.900 0.070 0.000 0.997 45 G CA 1.035 46.169 45.100 0.056 0.000 0.621 45 G HN 1.273 nan 8.290 nan 0.000 0.534 46 H N 1.226 120.285 119.070 -0.018 0.000 2.767 46 H HA 0.475 5.031 4.556 -0.000 0.000 0.316 46 H C 0.549 175.841 175.328 -0.060 0.000 1.059 46 H CA 0.086 56.109 56.048 -0.041 0.000 1.461 46 H CB 0.233 29.959 29.762 -0.059 0.000 1.475 46 H HN 0.360 nan 8.280 nan 0.000 0.531 47 N N 4.166 122.581 118.700 -0.476 0.000 2.420 47 N HA 0.036 4.776 4.740 -0.000 0.000 0.262 47 N C -0.298 174.956 175.510 -0.426 0.000 1.144 47 N CA -0.460 52.384 53.050 -0.343 0.000 0.952 47 N CB 0.278 38.611 38.487 -0.257 0.000 1.081 47 N HN 0.563 nan 8.380 nan 0.000 0.480 48 C N 3.672 122.842 119.300 -0.217 0.000 3.183 48 C HA 0.109 4.569 4.460 -0.000 0.000 0.285 48 C C 2.079 176.999 174.990 -0.116 0.000 1.313 48 C CA -0.541 58.380 59.018 -0.162 0.000 1.711 48 C CB -1.408 26.270 27.740 -0.104 0.000 2.135 48 C HN 0.799 nan 8.230 nan 0.000 0.651 49 L N 1.261 122.424 121.223 -0.100 0.000 2.051 49 L HA -0.160 4.180 4.340 -0.000 0.000 0.214 49 L C 2.138 178.981 176.870 -0.044 0.000 1.076 49 L CA 2.083 56.888 54.840 -0.058 0.000 0.758 49 L CB -0.653 41.375 42.059 -0.051 0.000 0.890 49 L HN 0.210 nan 8.230 nan 0.000 0.433 50 L N -0.649 120.541 121.223 -0.055 0.000 2.081 50 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 50 L C 2.373 179.238 176.870 -0.008 0.000 1.080 50 L CA 2.257 57.082 54.840 -0.025 0.000 0.754 50 L CB -1.550 40.496 42.059 -0.021 0.000 0.893 50 L HN 0.618 nan 8.230 nan 0.000 0.433 51 T N -3.988 110.547 114.554 -0.031 0.000 3.069 51 T HA 0.449 4.799 4.350 -0.000 0.000 0.252 51 T C 0.742 175.435 174.700 -0.011 0.000 1.053 51 T CA 0.112 62.204 62.100 -0.012 0.000 0.964 51 T CB -0.186 68.655 68.868 -0.045 0.000 1.005 51 T HN 0.163 nan 8.240 nan 0.000 0.532 52 A N 1.492 124.305 122.820 -0.012 0.000 2.454 52 A HA 0.489 4.809 4.320 -0.000 0.000 0.260 52 A C 0.138 177.747 177.584 0.041 0.000 1.106 52 A CA -0.451 51.589 52.037 0.005 0.000 0.780 52 A CB 0.076 19.081 19.000 0.009 0.000 1.044 52 A HN 0.574 nan 8.150 nan 0.000 0.498 53 E N 2.754 122.983 120.200 0.048 0.000 2.186 53 E HA 0.250 4.600 4.350 -0.000 0.000 0.255 53 E C -1.229 175.441 176.600 0.117 0.000 0.881 53 E CA -0.583 55.866 56.400 0.082 0.000 0.752 53 E CB 0.650 30.380 29.700 0.049 0.000 1.176 53 E HN 0.714 nan 8.360 nan 0.000 0.421 54 W N 6.740 128.030 121.300 -0.017 0.000 2.251 54 W HA 0.009 4.669 4.660 -0.000 0.000 0.327 54 W C 0.338 176.850 176.519 -0.012 0.000 1.361 54 W CA 0.081 57.417 57.345 -0.015 0.000 1.234 54 W CB 0.699 30.151 29.460 -0.014 0.000 1.212 54 W HN 0.630 nan 8.180 nan 0.000 0.557 55 M N 3.721 122.974 119.600 -0.579 0.000 2.838 55 M HA 0.137 4.617 4.480 -0.000 0.000 0.251 55 M C 0.343 176.009 176.300 -1.057 0.000 1.393 55 M CA 0.785 55.770 55.300 -0.525 0.000 1.196 55 M CB -0.800 31.599 32.600 -0.335 0.000 1.276 55 M HN 0.492 nan 8.290 nan 0.000 0.541 56 S N -1.294 113.429 115.700 -1.629 0.000 2.636 56 S HA 0.639 5.109 4.470 -0.000 0.000 0.266 56 S C 0.228 174.214 174.600 -1.023 0.000 1.147 56 S CA -0.231 57.114 58.200 -1.425 0.000 0.815 56 S CB 1.048 63.923 63.200 -0.542 0.000 1.119 56 S HN 0.184 nan 8.310 nan 0.000 0.470 57 A N 0.759 123.460 122.820 -0.199 0.000 2.225 57 A HA 0.191 4.511 4.320 -0.000 0.000 0.215 57 A C 1.731 179.298 177.584 -0.027 0.000 1.164 57 A CA 1.574 53.684 52.037 0.120 0.000 0.710 57 A CB -1.086 18.036 19.000 0.203 0.000 0.780 57 A HN 1.643 nan 8.150 nan 0.000 0.473 58 S N -2.185 113.425 115.700 -0.149 0.000 2.666 58 S HA 0.326 4.796 4.470 -0.000 0.000 0.239 58 S C 0.159 174.666 174.600 -0.154 0.000 1.031 58 S CA -0.169 57.965 58.200 -0.110 0.000 1.015 58 S CB 0.057 63.207 63.200 -0.084 0.000 0.981 58 S HN 0.423 nan 8.310 nan 0.000 0.547 59 K N 0.896 121.133 120.400 -0.270 0.000 2.513 59 K HA 0.639 4.959 4.320 -0.000 0.000 0.251 59 K C -2.045 174.371 176.600 -0.308 0.000 0.939 59 K CA -0.697 55.439 56.287 -0.250 0.000 0.793 59 K CB 1.515 33.877 32.500 -0.230 0.000 1.241 59 K HN 0.294 nan 8.250 nan 0.000 0.431 60 I N 3.831 124.297 120.570 -0.173 0.000 2.569 60 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 60 I C -0.907 175.161 176.117 -0.083 0.000 1.088 60 I CA -1.225 60.007 61.300 -0.113 0.000 1.047 60 I CB 2.274 40.253 38.000 -0.036 0.000 1.237 60 I HN 0.252 nan 8.210 nan 0.000 0.421 61 V N 4.914 124.791 119.914 -0.062 0.000 2.555 61 V HA 0.649 4.769 4.120 -0.000 0.000 0.302 61 V C -0.074 175.994 176.094 -0.045 0.000 1.038 61 V CA -0.404 61.862 62.300 -0.056 0.000 0.887 61 V CB 1.707 33.502 31.823 -0.046 0.000 0.991 61 V HN 1.062 nan 8.190 nan 0.000 0.434 62 C N 3.843 123.102 119.300 -0.067 0.000 3.258 62 C HA 0.830 5.290 4.460 -0.000 0.000 0.376 62 C C -0.931 173.999 174.990 -0.099 0.000 1.869 62 C CA -1.080 57.894 59.018 -0.074 0.000 1.189 62 C CB 1.943 29.629 27.740 -0.090 0.000 2.230 62 C HN 0.846 nan 8.230 nan 0.000 0.432 63 R N 0.292 120.713 120.500 -0.132 0.000 2.686 63 R HA 0.777 5.117 4.340 -0.000 0.000 0.286 63 R C -1.122 175.016 176.300 -0.269 0.000 0.969 63 R CA -0.488 55.512 56.100 -0.167 0.000 0.898 63 R CB 2.252 32.485 30.300 -0.112 0.000 1.183 63 R HN 0.673 nan 8.270 nan 0.000 0.456 64 V N 1.082 120.825 119.914 -0.285 0.000 2.863 64 V HA 0.661 4.781 4.120 -0.000 0.000 0.307 64 V C 0.774 176.602 176.094 -0.444 0.000 1.061 64 V CA -0.298 61.826 62.300 -0.294 0.000 1.024 64 V CB 1.683 33.338 31.823 -0.280 0.000 1.049 64 V HN 0.996 nan 8.190 nan 0.000 0.471 65 G N 0.682 109.123 108.800 -0.598 0.000 3.222 65 G HA2 0.465 4.425 3.960 -0.000 0.000 0.263 65 G HA3 0.465 4.425 3.960 -0.000 0.000 0.263 65 G C -1.060 173.386 174.900 -0.757 0.000 1.312 65 G CA -0.718 43.758 45.100 -1.040 0.000 0.934 65 G HN 0.552 nan 8.290 nan 0.000 0.577 66 Q N -0.405 119.021 119.800 -0.624 0.000 2.394 66 Q HA 0.488 4.828 4.340 -0.000 0.000 0.248 66 Q C 0.125 176.031 176.000 -0.155 0.000 0.992 66 Q CA -0.195 55.469 55.803 -0.232 0.000 0.888 66 Q CB 1.444 30.136 28.738 -0.077 0.000 1.257 66 Q HN 0.605 nan 8.270 nan 0.000 0.462 67 A N 1.691 124.494 122.820 -0.028 0.000 2.293 67 A HA 0.249 4.569 4.320 -0.000 0.000 0.302 67 A C 0.117 177.733 177.584 0.054 0.000 1.119 67 A CA -0.420 51.641 52.037 0.039 0.000 0.823 67 A CB 0.599 19.624 19.000 0.041 0.000 1.097 67 A HN 0.775 nan 8.150 nan 0.000 0.491 68 K N 0.464 120.903 120.400 0.066 0.000 2.387 68 K HA 0.182 4.502 4.320 -0.000 0.000 0.203 68 K C -0.551 176.071 176.600 0.037 0.000 1.030 68 K CA 0.038 56.356 56.287 0.052 0.000 1.099 68 K CB 0.211 32.744 32.500 0.054 0.000 0.863 68 K HN 0.671 nan 8.250 nan 0.000 0.529 69 N N -0.204 118.518 118.700 0.037 0.000 2.610 69 N HA 0.102 4.842 4.740 -0.000 0.000 0.264 69 N C -0.473 175.051 175.510 0.023 0.000 1.348 69 N CA -0.475 52.591 53.050 0.028 0.000 0.819 69 N CB 1.679 40.183 38.487 0.029 0.000 1.521 69 N HN -0.183 nan 8.380 nan 0.000 0.497 70 D N 0.160 120.569 120.400 0.015 0.000 2.213 70 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 70 D C 0.217 176.522 176.300 0.008 0.000 0.961 70 D CA 1.033 55.037 54.000 0.007 0.000 0.853 70 D CB 0.542 41.344 40.800 0.003 0.000 0.967 70 D HN 0.154 nan 8.370 nan 0.000 0.496 71 K N 0.796 121.205 120.400 0.015 0.000 2.414 71 K HA 0.145 4.465 4.320 -0.000 0.000 0.272 71 K C 0.891 177.512 176.600 0.035 0.000 0.993 71 K CA 0.079 56.377 56.287 0.020 0.000 0.964 71 K CB 0.934 33.447 32.500 0.021 0.000 0.925 71 K HN 0.012 nan 8.250 nan 0.000 0.487 72 G N 2.206 111.030 108.800 0.040 0.000 4.125 72 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.301 72 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.301 72 G C 0.073 175.029 174.900 0.094 0.000 1.273 72 G CA -0.231 44.917 45.100 0.080 0.000 1.095 72 G HN 0.484 nan 8.290 nan 0.000 0.582 73 D N 0.806 121.245 120.400 0.065 0.000 2.414 73 D HA 0.103 4.743 4.640 -0.000 0.000 0.242 73 D C 0.053 176.385 176.300 0.053 0.000 1.129 73 D CA 0.230 54.261 54.000 0.051 0.000 0.885 73 D CB 0.933 41.754 40.800 0.035 0.000 1.198 73 D HN 0.121 nan 8.370 nan 0.000 0.437 74 I N 5.007 125.600 120.570 0.038 0.000 2.502 74 I HA 0.244 4.414 4.170 -0.000 0.000 0.276 74 I C -0.247 175.876 176.117 0.010 0.000 1.057 74 I CA -0.529 60.783 61.300 0.020 0.000 1.163 74 I CB 0.865 38.875 38.000 0.015 0.000 1.288 74 I HN 0.136 nan 8.210 nan 0.000 0.479 75 I N 6.223 126.797 120.570 0.006 0.000 2.312 75 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 75 I C -0.206 175.912 176.117 0.000 0.000 1.008 75 I CA -0.784 60.519 61.300 0.005 0.000 1.226 75 I CB 1.581 39.583 38.000 0.004 0.000 1.371 75 I HN 0.151 nan 8.210 nan 0.000 0.468 76 V N 5.355 125.273 119.914 0.006 0.000 2.435 76 V HA 0.441 4.561 4.120 -0.000 0.000 0.290 76 V C 0.111 176.213 176.094 0.013 0.000 1.030 76 V CA -0.287 62.020 62.300 0.012 0.000 0.881 76 V CB 1.981 33.819 31.823 0.025 0.000 0.983 76 V HN 0.742 nan 8.190 nan 0.000 0.445 77 T N 2.857 117.417 114.554 0.010 0.000 2.812 77 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 77 T C -0.262 174.442 174.700 0.006 0.000 0.990 77 T CA -0.394 61.709 62.100 0.005 0.000 0.960 77 T CB 1.658 70.523 68.868 -0.004 0.000 0.948 77 T HN 0.725 nan 8.240 nan 0.000 0.438 78 T N 1.152 115.709 114.554 0.005 0.000 2.924 78 T HA 0.394 4.744 4.350 -0.000 0.000 0.291 78 T C 1.030 175.720 174.700 -0.017 0.000 1.045 78 T CA -0.817 61.281 62.100 -0.004 0.000 1.015 78 T CB 1.263 70.138 68.868 0.012 0.000 1.103 78 T HN 0.533 nan 8.240 nan 0.000 0.496 79 K N 1.150 121.530 120.400 -0.033 0.000 2.025 79 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 79 K C 2.443 179.027 176.600 -0.027 0.000 1.049 79 K CA 1.346 57.613 56.287 -0.033 0.000 0.933 79 K CB -0.186 32.285 32.500 -0.047 0.000 0.714 79 K HN 0.420 nan 8.250 nan 0.000 0.438 80 S N 0.247 115.929 115.700 -0.029 0.000 2.359 80 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 80 S C 1.894 176.489 174.600 -0.008 0.000 1.035 80 S CA 1.564 59.752 58.200 -0.020 0.000 1.018 80 S CB -0.181 63.008 63.200 -0.020 0.000 0.876 80 S HN 0.600 nan 8.310 nan 0.000 0.448 81 G N -0.540 108.259 108.800 -0.001 0.000 3.274 81 G HA2 0.527 4.487 3.960 -0.000 0.000 0.250 81 G HA3 0.527 4.487 3.960 -0.000 0.000 0.250 81 G C 0.537 175.439 174.900 0.003 0.000 1.024 81 G CA 0.304 45.406 45.100 0.004 0.000 0.840 81 G HN 0.836 nan 8.290 nan 0.000 0.522 82 G N 0.314 109.114 108.800 -0.000 0.000 2.584 82 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.229 82 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.229 82 G C -0.126 174.776 174.900 0.003 0.000 1.320 82 G CA -0.236 44.864 45.100 -0.001 0.000 0.891 82 G HN 0.575 nan 8.290 nan 0.000 0.573 83 R N 0.649 121.150 120.500 0.002 0.000 2.438 83 R HA 0.525 4.865 4.340 -0.000 0.000 0.287 83 R C 1.048 177.352 176.300 0.007 0.000 1.077 83 R CA 0.640 56.742 56.100 0.003 0.000 1.034 83 R CB 0.178 30.478 30.300 0.001 0.000 0.993 83 R HN 1.105 nan 8.270 nan 0.000 0.459 84 G N 0.979 109.785 108.800 0.009 0.000 2.753 84 G HA2 0.512 4.472 3.960 -0.000 0.000 0.285 84 G HA3 0.512 4.472 3.960 -0.000 0.000 0.285 84 G C -0.851 174.055 174.900 0.010 0.000 1.344 84 G CA -0.372 44.735 45.100 0.011 0.000 1.050 84 G HN 0.676 nan 8.290 nan 0.000 0.532 85 T N -3.038 111.523 114.554 0.011 0.000 2.838 85 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 85 T C -0.388 174.320 174.700 0.013 0.000 1.113 85 T CA -0.242 61.865 62.100 0.011 0.000 1.008 85 T CB 1.503 70.377 68.868 0.010 0.000 1.259 85 T HN 1.379 nan 8.240 nan 0.000 0.520 86 S N -0.768 114.941 115.700 0.014 0.000 2.548 86 S HA 0.569 5.039 4.470 -0.000 0.000 0.286 86 S C 0.799 175.409 174.600 0.017 0.000 1.098 86 S CA -0.082 58.128 58.200 0.016 0.000 0.930 86 S CB 1.493 64.706 63.200 0.021 0.000 1.070 86 S HN 1.182 nan 8.310 nan 0.000 0.480 87 T N -1.167 113.397 114.554 0.016 0.000 3.057 87 T HA 0.252 4.602 4.350 -0.000 0.000 0.254 87 T C 0.838 175.549 174.700 0.018 0.000 1.094 87 T CA 0.709 62.818 62.100 0.015 0.000 1.088 87 T CB -0.684 68.191 68.868 0.011 0.000 0.934 87 T HN 1.151 nan 8.240 nan 0.000 0.497 88 V N 0.306 120.235 119.914 0.025 0.000 3.096 88 V HA 0.926 5.046 4.120 -0.000 0.000 0.319 88 V C -0.323 175.800 176.094 0.049 0.000 1.103 88 V CA -0.881 61.440 62.300 0.034 0.000 1.016 88 V CB 1.711 33.557 31.823 0.038 0.000 1.090 88 V HN 0.500 nan 8.190 nan 0.000 0.449 89 S N 0.928 116.664 115.700 0.060 0.000 2.599 89 S HA 0.813 5.283 4.470 -0.000 0.000 0.287 89 S C -1.159 173.523 174.600 0.138 0.000 1.105 89 S CA -0.533 57.717 58.200 0.083 0.000 0.899 89 S CB 1.969 65.196 63.200 0.045 0.000 1.100 89 S HN 1.153 nan 8.310 nan 0.000 0.482 90 F N 1.533 121.479 119.950 -0.007 0.000 2.469 90 F HA 0.623 5.150 4.527 -0.000 0.000 0.332 90 F C -0.078 175.716 175.800 -0.010 0.000 1.103 90 F CA -0.866 57.129 58.000 -0.009 0.000 0.979 90 F CB 1.630 40.623 39.000 -0.012 0.000 1.137 90 F HN 0.776 nan 8.300 nan 0.000 0.463 91 K N 7.137 127.022 120.400 -0.858 0.000 2.334 91 K HA 0.371 4.691 4.320 -0.000 0.000 0.265 91 K C -1.462 174.639 176.600 -0.833 0.000 1.039 91 K CA -0.826 55.097 56.287 -0.607 0.000 0.920 91 K CB 0.818 33.092 32.500 -0.377 0.000 1.160 91 K HN 0.697 nan 8.250 nan 0.000 0.451 92 L N 6.373 127.343 121.223 -0.421 0.000 2.369 92 L HA 0.231 4.571 4.340 -0.000 0.000 0.279 92 L C -0.784 176.003 176.870 -0.139 0.000 1.108 92 L CA 0.192 54.917 54.840 -0.191 0.000 0.852 92 L CB 0.328 42.389 42.059 0.004 0.000 1.169 92 L HN 0.597 nan 8.230 nan 0.000 0.452 93 L N 5.117 126.276 121.223 -0.107 0.000 2.399 93 L HA 0.470 4.810 4.340 -0.000 0.000 0.265 93 L C 0.153 177.014 176.870 -0.015 0.000 1.089 93 L CA -0.787 54.016 54.840 -0.062 0.000 0.802 93 L CB 0.909 42.935 42.059 -0.055 0.000 1.180 93 L HN 0.520 nan 8.230 nan 0.000 0.454 94 K N 1.600 121.993 120.400 -0.012 0.000 2.244 94 K HA 0.499 4.819 4.320 -0.000 0.000 0.260 94 K C -2.109 174.496 176.600 0.008 0.000 0.951 94 K CA -1.632 54.657 56.287 0.003 0.000 0.826 94 K CB 1.255 33.755 32.500 -0.001 0.000 1.108 94 K HN 0.355 nan 8.250 nan 0.000 0.433 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.110 63.100 0.017 0.000 0.800 95 P CB 0.000 31.713 31.700 0.022 0.000 0.726