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 1tqe_1_Q DATA FIRST_RESID 2 DATA SEQUENCE GRKKIQISRI LDQRNRQVTF TKRKFGLMKK AYELSVLCDC EIALIIFNSA DATA SEQUENCE NRLFQYASTD MDRVLLKYTE YSEPHESRTN TDILETLKRR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 R N -0.583 119.918 120.500 0.001 0.000 2.355 3 R HA -0.019 4.322 4.340 0.001 0.000 0.219 3 R C 0.610 176.911 176.300 0.001 0.000 1.107 3 R CA 1.168 57.269 56.100 0.001 0.000 1.021 3 R CB 0.005 30.305 30.300 0.002 0.000 0.852 3 R HN 0.424 nan 8.270 nan 0.000 0.475 4 K N 0.046 120.447 120.400 0.001 0.000 2.562 4 K HA 0.147 4.468 4.320 0.001 0.000 0.267 4 K C -1.501 175.099 176.600 0.001 0.000 0.938 4 K CA -0.709 55.578 56.287 0.001 0.000 0.840 4 K CB 1.681 34.182 32.500 0.002 0.000 1.390 4 K HN -0.246 nan 8.250 nan 0.000 0.428 5 K N 4.576 124.976 120.400 0.000 0.000 2.350 5 K HA 0.296 4.617 4.320 0.001 0.000 0.279 5 K C -0.523 176.078 176.600 0.001 0.000 1.027 5 K CA -0.403 55.884 56.287 0.000 0.000 0.969 5 K CB 0.277 32.777 32.500 -0.000 0.000 0.954 5 K HN 0.562 nan 8.250 nan 0.000 0.474 6 I N 1.023 121.593 120.570 0.001 0.000 2.465 6 I HA 0.303 4.473 4.170 0.001 0.000 0.291 6 I C -0.418 175.700 176.117 0.002 0.000 1.014 6 I CA -1.183 60.118 61.300 0.002 0.000 1.093 6 I CB 1.921 39.923 38.000 0.003 0.000 1.267 6 I HN 0.424 nan 8.210 nan 0.000 0.431 7 Q N 4.307 124.108 119.800 0.003 0.000 2.535 7 Q HA 0.370 4.711 4.340 0.001 0.000 0.228 7 Q C -0.642 175.360 176.000 0.004 0.000 1.062 7 Q CA -0.198 55.607 55.803 0.003 0.000 0.967 7 Q CB 1.403 30.143 28.738 0.003 0.000 1.273 7 Q HN 0.631 nan 8.270 nan 0.000 0.554 8 I N 1.098 121.670 120.570 0.004 0.000 2.307 8 I HA 0.198 4.369 4.170 0.001 0.000 0.287 8 I C -0.439 175.683 176.117 0.008 0.000 1.054 8 I CA 0.186 61.490 61.300 0.005 0.000 1.218 8 I CB 0.571 38.573 38.000 0.004 0.000 1.398 8 I HN 0.553 nan 8.210 nan 0.000 0.475 9 S N 4.636 120.341 115.700 0.010 0.000 2.542 9 S HA 0.482 4.952 4.470 0.001 0.000 0.276 9 S C -0.363 174.245 174.600 0.013 0.000 1.148 9 S CA -1.205 57.001 58.200 0.011 0.000 0.886 9 S CB 1.216 64.421 63.200 0.008 0.000 1.109 9 S HN 0.566 nan 8.310 nan 0.000 0.458 10 R N 1.694 122.203 120.500 0.014 0.000 3.491 10 R HA -0.073 4.268 4.340 0.001 0.000 0.269 10 R C -0.237 176.071 176.300 0.013 0.000 0.661 10 R CA 0.422 56.531 56.100 0.014 0.000 1.041 10 R CB -0.653 29.653 30.300 0.010 0.000 0.934 10 R HN 0.683 nan 8.270 nan 0.000 0.360 11 I N 6.704 127.284 120.570 0.017 0.000 2.668 11 I HA -0.202 3.968 4.170 0.001 0.000 0.285 11 I C 1.726 177.849 176.117 0.010 0.000 1.168 11 I CA 0.119 61.428 61.300 0.015 0.000 1.424 11 I CB 0.604 38.617 38.000 0.022 0.000 1.377 11 I HN 0.685 nan 8.210 nan 0.000 0.560 12 L N 4.302 125.530 121.223 0.008 0.000 2.007 12 L HA -0.088 4.253 4.340 0.001 0.000 0.205 12 L C 0.988 177.860 176.870 0.004 0.000 1.073 12 L CA 0.798 55.641 54.840 0.004 0.000 0.744 12 L CB -0.355 41.706 42.059 0.004 0.000 0.898 12 L HN 0.645 nan 8.230 nan 0.000 0.435 13 D N 0.735 121.138 120.400 0.005 0.000 2.455 13 D HA -0.146 4.495 4.640 0.001 0.000 0.265 13 D C 1.287 177.590 176.300 0.005 0.000 1.284 13 D CA 0.355 54.358 54.000 0.005 0.000 0.944 13 D CB 0.590 41.394 40.800 0.006 0.000 1.121 13 D HN 0.113 nan 8.370 nan 0.000 0.525 14 Q N 3.935 123.735 119.800 0.001 0.000 2.308 14 Q HA -0.251 4.089 4.340 0.001 0.000 0.209 14 Q C 1.295 177.296 176.000 0.002 0.000 0.985 14 Q CA 1.240 57.042 55.803 -0.002 0.000 0.881 14 Q CB 0.203 28.937 28.738 -0.007 0.000 0.917 14 Q HN 0.592 nan 8.270 nan 0.000 0.443 15 R N 0.252 120.755 120.500 0.006 0.000 2.055 15 R HA -0.065 4.276 4.340 0.001 0.000 0.228 15 R C 2.315 178.625 176.300 0.017 0.000 1.143 15 R CA 1.344 57.450 56.100 0.010 0.000 0.945 15 R CB -0.603 29.703 30.300 0.009 0.000 0.841 15 R HN 0.295 nan 8.270 nan 0.000 0.429 16 N N 1.473 120.183 118.700 0.016 0.000 2.244 16 N HA -0.182 4.559 4.740 0.001 0.000 0.183 16 N C 1.640 177.169 175.510 0.031 0.000 1.016 16 N CA 0.969 54.032 53.050 0.021 0.000 0.866 16 N CB 0.062 38.559 38.487 0.016 0.000 0.980 16 N HN 0.144 nan 8.380 nan 0.000 0.430 17 R N 0.109 120.625 120.500 0.026 0.000 2.307 17 R HA -0.059 4.282 4.340 0.001 0.000 0.199 17 R C 1.614 177.945 176.300 0.052 0.000 1.000 17 R CA 0.743 56.864 56.100 0.035 0.000 1.023 17 R CB 0.181 30.490 30.300 0.015 0.000 0.908 17 R HN 0.206 nan 8.270 nan 0.000 0.473 18 Q N -0.917 118.910 119.800 0.046 0.000 2.402 18 Q HA 0.046 4.386 4.340 0.001 0.000 0.231 18 Q C 1.538 177.599 176.000 0.102 0.000 0.888 18 Q CA 0.690 56.529 55.803 0.060 0.000 0.938 18 Q CB 0.387 29.139 28.738 0.024 0.000 1.086 18 Q HN 0.110 nan 8.270 nan 0.000 0.543 19 V N 0.371 120.327 119.914 0.070 0.000 2.379 19 V HA -0.184 3.936 4.120 0.001 0.000 0.245 19 V C 1.980 178.115 176.094 0.067 0.000 1.044 19 V CA 2.188 64.524 62.300 0.060 0.000 1.036 19 V CB -0.805 31.040 31.823 0.036 0.000 0.664 19 V HN 0.401 nan 8.190 nan 0.000 0.453 20 T N 0.144 114.740 114.554 0.070 0.000 2.777 20 T HA -0.154 4.196 4.350 0.001 0.000 0.266 20 T C 1.680 176.421 174.700 0.069 0.000 1.040 20 T CA 1.756 63.890 62.100 0.056 0.000 1.141 20 T CB -0.387 68.511 68.868 0.049 0.000 0.868 20 T HN 0.442 nan 8.240 nan 0.000 0.444 21 F N 2.077 122.003 119.950 -0.040 0.000 2.095 21 F HA -0.201 4.321 4.527 -0.009 0.000 0.298 21 F C 2.458 178.213 175.800 -0.076 0.000 1.104 21 F CA 1.561 59.516 58.000 -0.075 0.000 1.232 21 F CB -0.805 38.133 39.000 -0.104 0.000 0.987 21 F HN 0.046 nan 8.300 nan 0.000 0.475 22 T N 0.682 115.299 114.554 0.105 0.000 2.708 22 T HA -0.188 4.163 4.350 0.001 0.000 0.266 22 T C 1.971 176.650 174.700 -0.035 0.000 1.037 22 T CA 1.733 63.844 62.100 0.018 0.000 1.146 22 T CB -0.227 68.707 68.868 0.110 0.000 0.865 22 T HN 0.223 nan 8.240 nan 0.000 0.435 23 K N 0.647 121.045 120.400 -0.004 0.000 1.991 23 K HA -0.078 4.242 4.320 0.001 0.000 0.212 23 K C 2.666 179.266 176.600 0.000 0.000 1.049 23 K CA 1.362 57.659 56.287 0.017 0.000 0.932 23 K CB -0.169 32.340 32.500 0.015 0.000 0.717 23 K HN 0.188 nan 8.250 nan 0.000 0.441 24 R N 0.973 121.428 120.500 -0.075 0.000 2.070 24 R HA -0.136 4.205 4.340 0.001 0.000 0.233 24 R C 2.377 178.557 176.300 -0.201 0.000 1.137 24 R CA 1.585 57.613 56.100 -0.121 0.000 0.945 24 R CB -0.253 29.970 30.300 -0.127 0.000 0.845 24 R HN 0.143 nan 8.270 nan 0.000 0.430 25 K N 0.093 120.274 120.400 -0.365 0.000 2.097 25 K HA -0.275 4.046 4.320 0.001 0.000 0.214 25 K C 1.908 178.369 176.600 -0.231 0.000 1.052 25 K CA 2.012 58.037 56.287 -0.437 0.000 0.932 25 K CB -0.303 31.748 32.500 -0.748 0.000 0.716 25 K HN 0.068 nan 8.250 nan 0.000 0.455 26 F N 0.826 120.641 119.950 -0.224 0.000 2.075 26 F HA -0.041 4.486 4.527 0.001 0.000 0.297 26 F C 2.176 177.889 175.800 -0.145 0.000 1.113 26 F CA 2.022 59.931 58.000 -0.152 0.000 1.218 26 F CB -1.027 37.908 39.000 -0.108 0.000 0.984 26 F HN 0.137 nan 8.300 nan 0.000 0.472 27 G N 0.576 109.215 108.800 -0.269 0.000 2.469 27 G HA2 -0.306 3.655 3.960 0.001 0.000 0.219 27 G HA3 -0.306 3.655 3.960 0.001 0.000 0.219 27 G C 1.669 176.372 174.900 -0.329 0.000 1.150 27 G CA 1.095 46.015 45.100 -0.299 0.000 0.763 27 G HN 0.433 nan 8.290 nan 0.000 0.561 28 L N 0.603 121.656 121.223 -0.285 0.000 1.970 28 L HA -0.038 4.303 4.340 0.001 0.000 0.212 28 L C 3.007 179.667 176.870 -0.350 0.000 1.071 28 L CA 1.979 56.662 54.840 -0.262 0.000 0.751 28 L CB -0.418 41.503 42.059 -0.230 0.000 0.889 28 L HN 0.270 nan 8.230 nan 0.000 0.432 29 M N -0.901 118.436 119.600 -0.439 0.000 2.195 29 M HA -0.271 4.210 4.480 0.001 0.000 0.260 29 M C 2.310 178.235 176.300 -0.625 0.000 1.066 29 M CA 1.876 56.806 55.300 -0.617 0.000 1.089 29 M CB -0.604 31.683 32.600 -0.522 0.000 1.377 29 M HN 0.284 nan 8.290 nan 0.000 0.411 30 K N 1.116 121.147 120.400 -0.616 0.000 2.002 30 K HA -0.171 4.150 4.320 0.001 0.000 0.209 30 K C 1.947 178.452 176.600 -0.158 0.000 1.048 30 K CA 1.490 57.513 56.287 -0.439 0.000 0.930 30 K CB 0.014 32.195 32.500 -0.531 0.000 0.714 30 K HN 0.234 nan 8.250 nan 0.000 0.438 31 K N 0.174 120.450 120.400 -0.206 0.000 2.063 31 K HA -0.157 4.164 4.320 0.001 0.000 0.208 31 K C 2.201 178.707 176.600 -0.158 0.000 1.048 31 K CA 1.179 57.379 56.287 -0.145 0.000 0.928 31 K CB -0.223 32.194 32.500 -0.138 0.000 0.713 31 K HN 0.246 nan 8.250 nan 0.000 0.442 32 A N 1.591 124.272 122.820 -0.231 0.000 1.842 32 A HA -0.270 4.050 4.320 0.001 0.000 0.217 32 A C 2.110 179.624 177.584 -0.117 0.000 1.206 32 A CA 1.989 53.900 52.037 -0.210 0.000 0.630 32 A CB -1.278 17.456 19.000 -0.443 0.000 0.839 32 A HN 0.511 nan 8.150 nan 0.000 0.447 33 Y N 1.124 121.249 120.300 -0.293 0.000 2.096 33 Y HA -0.315 4.239 4.550 0.007 0.000 0.278 33 Y C 2.119 178.000 175.900 -0.031 0.000 1.192 33 Y CA 2.509 60.579 58.100 -0.049 0.000 1.143 33 Y CB -0.557 37.839 38.460 -0.106 0.000 0.963 33 Y HN 0.537 nan 8.280 nan 0.000 0.505 34 E N 0.058 119.942 120.200 -0.527 0.000 2.017 34 E HA -0.240 4.111 4.350 0.001 0.000 0.193 34 E C 2.149 178.540 176.600 -0.348 0.000 0.997 34 E CA 1.382 57.433 56.400 -0.581 0.000 0.804 34 E CB -0.576 28.983 29.700 -0.235 0.000 0.757 34 E HN 0.478 nan 8.360 nan 0.000 0.448 35 L N 1.427 122.530 121.223 -0.200 0.000 2.051 35 L HA -0.258 4.083 4.340 0.001 0.000 0.214 35 L C 2.421 179.219 176.870 -0.120 0.000 1.076 35 L CA 2.111 56.873 54.840 -0.129 0.000 0.758 35 L CB -0.901 41.107 42.059 -0.085 0.000 0.890 35 L HN 0.037 nan 8.230 nan 0.000 0.433 36 S N -1.497 114.134 115.700 -0.115 0.000 2.351 36 S HA -0.181 4.290 4.470 0.001 0.000 0.220 36 S C 1.906 176.441 174.600 -0.109 0.000 1.035 36 S CA 1.939 60.100 58.200 -0.066 0.000 1.031 36 S CB -0.528 62.689 63.200 0.029 0.000 0.928 36 S HN 0.328 nan 8.310 nan 0.000 0.433 37 V N 2.025 121.810 119.914 -0.215 0.000 2.283 37 V HA -0.067 4.053 4.120 0.001 0.000 0.243 37 V C 2.492 178.503 176.094 -0.138 0.000 1.039 37 V CA 1.729 63.919 62.300 -0.182 0.000 1.016 37 V CB -0.833 30.820 31.823 -0.283 0.000 0.650 37 V HN 0.448 nan 8.190 nan 0.000 0.449 38 L N -0.130 120.993 121.223 -0.166 0.000 1.963 38 L HA -0.280 4.061 4.340 0.001 0.000 0.220 38 L C 2.150 178.976 176.870 -0.073 0.000 1.076 38 L CA 1.978 56.753 54.840 -0.109 0.000 0.772 38 L CB -0.612 41.381 42.059 -0.111 0.000 0.892 38 L HN 0.400 nan 8.230 nan 0.000 0.435 39 C N -0.567 118.691 119.300 -0.070 0.000 2.559 39 C HA 0.144 4.604 4.460 0.001 0.000 0.300 39 C C 0.689 175.656 174.990 -0.038 0.000 1.288 39 C CA -0.805 58.185 59.018 -0.047 0.000 1.699 39 C CB -1.778 25.937 27.740 -0.042 0.000 1.819 39 C HN 0.660 nan 8.230 nan 0.000 0.600 40 D N 0.979 121.352 120.400 -0.044 0.000 3.003 40 D HA -0.201 4.440 4.640 0.001 0.000 0.223 40 D C -0.160 176.126 176.300 -0.024 0.000 1.204 40 D CA 0.955 54.936 54.000 -0.031 0.000 0.828 40 D CB -1.118 39.669 40.800 -0.021 0.000 0.918 40 D HN 0.713 nan 8.370 nan 0.000 0.401 41 C N 1.117 120.401 119.300 -0.026 0.000 3.090 41 C HA 0.794 5.255 4.460 0.001 0.000 0.305 41 C C -0.080 174.900 174.990 -0.018 0.000 1.292 41 C CA -1.169 57.837 59.018 -0.020 0.000 1.482 41 C CB 1.796 29.523 27.740 -0.022 0.000 1.897 41 C HN 0.444 nan 8.230 nan 0.000 0.469 42 E N 0.943 121.130 120.200 -0.023 0.000 2.266 42 E HA 0.729 5.079 4.350 0.001 0.000 0.277 42 E C -0.846 175.736 176.600 -0.031 0.000 1.018 42 E CA -0.211 56.170 56.400 -0.032 0.000 0.840 42 E CB 1.436 31.112 29.700 -0.039 0.000 1.082 42 E HN 0.610 nan 8.360 nan 0.000 0.395 43 I N 1.145 121.698 120.570 -0.030 0.000 2.722 43 I HA 0.497 4.668 4.170 0.001 0.000 0.295 43 I C -0.949 175.138 176.117 -0.049 0.000 1.161 43 I CA -0.926 60.376 61.300 0.003 0.000 1.032 43 I CB 2.165 40.240 38.000 0.126 0.000 1.244 43 I HN 0.509 nan 8.210 nan 0.000 0.421 44 A N 5.488 128.280 122.820 -0.047 0.000 2.355 44 A HA 0.880 5.200 4.320 0.001 0.000 0.317 44 A C -1.582 176.006 177.584 0.006 0.000 1.094 44 A CA -0.471 51.520 52.037 -0.076 0.000 0.764 44 A CB 1.668 20.591 19.000 -0.129 0.000 1.230 44 A HN 0.557 nan 8.150 nan 0.000 0.448 45 L N 3.210 124.480 121.223 0.078 0.000 2.372 45 L HA 0.671 5.012 4.340 0.001 0.000 0.274 45 L C -1.323 175.546 176.870 -0.001 0.000 0.988 45 L CA -0.219 54.661 54.840 0.067 0.000 0.833 45 L CB 1.095 43.251 42.059 0.162 0.000 1.236 45 L HN 0.613 nan 8.230 nan 0.000 0.410 46 I N 6.512 127.039 120.570 -0.071 0.000 2.382 46 I HA 0.452 4.623 4.170 0.001 0.000 0.286 46 I C -0.571 175.449 176.117 -0.162 0.000 1.002 46 I CA -0.419 60.790 61.300 -0.152 0.000 1.135 46 I CB 1.403 39.272 38.000 -0.217 0.000 1.288 46 I HN 0.515 nan 8.210 nan 0.000 0.448 47 I N 5.827 126.312 120.570 -0.142 0.000 2.603 47 I HA 0.484 4.655 4.170 0.001 0.000 0.300 47 I C -1.005 175.105 176.117 -0.012 0.000 1.017 47 I CA -0.634 60.651 61.300 -0.024 0.000 1.098 47 I CB 2.181 40.218 38.000 0.062 0.000 1.279 47 I HN 0.383 nan 8.210 nan 0.000 0.437 48 F N 3.796 123.871 119.950 0.209 0.000 2.562 48 F HA 0.281 4.808 4.527 -0.000 0.000 0.319 48 F C -0.032 175.844 175.800 0.126 0.000 1.154 48 F CA -1.007 57.111 58.000 0.197 0.000 0.931 48 F CB 1.906 40.975 39.000 0.116 0.000 1.198 48 F HN 0.566 nan 8.300 nan 0.000 0.444 49 N N 0.629 119.512 118.700 0.305 0.000 2.491 49 N HA 0.277 5.017 4.740 0.001 0.000 0.279 49 N C 0.582 176.103 175.510 0.019 0.000 1.236 49 N CA -0.614 52.436 53.050 0.000 0.000 0.982 49 N CB 0.514 38.814 38.487 -0.312 0.000 1.194 49 N HN 0.364 nan 8.380 nan 0.000 0.582 50 S N -0.496 115.169 115.700 -0.057 0.000 2.368 50 S HA -0.200 4.270 4.470 0.001 0.000 0.226 50 S C 1.634 176.219 174.600 -0.025 0.000 1.044 50 S CA 1.776 59.954 58.200 -0.037 0.000 1.062 50 S CB -1.001 62.166 63.200 -0.054 0.000 0.931 50 S HN 0.803 nan 8.310 nan 0.000 0.440 51 A N 0.811 123.619 122.820 -0.020 0.000 2.263 51 A HA 0.089 4.410 4.320 0.001 0.000 0.205 51 A C 0.688 178.283 177.584 0.017 0.000 1.226 51 A CA 0.505 52.540 52.037 -0.002 0.000 0.810 51 A CB -0.743 18.261 19.000 0.007 0.000 0.784 51 A HN 0.528 nan 8.150 nan 0.000 0.486 52 N N -1.592 117.122 118.700 0.023 0.000 2.708 52 N HA -0.195 4.545 4.740 0.001 0.000 0.251 52 N C 0.168 175.773 175.510 0.157 0.000 1.123 52 N CA 1.324 54.375 53.050 0.001 0.000 0.739 52 N CB -1.349 37.064 38.487 -0.122 0.000 1.113 52 N HN 0.761 nan 8.380 nan 0.000 0.561 53 R N 0.774 121.424 120.500 0.249 0.000 2.347 53 R HA 0.254 4.594 4.340 0.001 0.000 0.304 53 R C -0.157 176.404 176.300 0.435 0.000 1.072 53 R CA -0.529 55.718 56.100 0.245 0.000 0.980 53 R CB 0.280 30.717 30.300 0.228 0.000 0.986 53 R HN 0.201 nan 8.270 nan 0.000 0.448 54 L N 5.499 126.866 121.223 0.240 0.000 2.349 54 L HA 0.425 4.765 4.340 0.001 0.000 0.275 54 L C -1.532 175.271 176.870 -0.113 0.000 1.115 54 L CA 0.374 55.333 54.840 0.197 0.000 0.820 54 L CB 0.630 42.783 42.059 0.157 0.000 1.135 54 L HN 0.468 nan 8.230 nan 0.000 0.445 55 F N 3.484 123.423 119.950 -0.017 0.000 2.565 55 F HA 0.685 5.217 4.527 0.007 0.000 0.313 55 F C -0.089 175.680 175.800 -0.052 0.000 1.091 55 F CA -0.481 57.533 58.000 0.023 0.000 0.915 55 F CB 1.886 40.955 39.000 0.114 0.000 1.208 55 F HN 0.655 nan 8.300 nan 0.000 0.453 56 Q N 1.567 121.455 119.800 0.147 0.000 2.590 56 Q HA 0.689 5.029 4.340 0.001 0.000 0.295 56 Q C -2.211 173.881 176.000 0.153 0.000 0.973 56 Q CA -1.106 54.747 55.803 0.082 0.000 0.768 56 Q CB 3.323 32.054 28.738 -0.011 0.000 1.479 56 Q HN 0.677 nan 8.270 nan 0.000 0.419 57 Y N -0.114 120.172 120.300 -0.022 0.000 2.625 57 Y HA 0.822 5.368 4.550 -0.007 0.000 0.338 57 Y C -2.218 173.665 175.900 -0.028 0.000 1.123 57 Y CA -0.308 57.782 58.100 -0.017 0.000 1.046 57 Y CB 2.314 40.760 38.460 -0.023 0.000 1.299 57 Y HN 1.077 nan 8.280 nan 0.000 0.464 58 A N 1.743 123.847 122.820 -1.193 0.000 2.532 58 A HA 0.460 4.781 4.320 0.001 0.000 0.296 58 A C 0.218 177.156 177.584 -1.076 0.000 1.058 58 A CA -0.156 51.333 52.037 -0.914 0.000 0.729 58 A CB 0.612 19.381 19.000 -0.384 0.000 1.285 58 A HN 1.329 nan 8.150 nan 0.000 0.396 59 S N 1.306 116.564 115.700 -0.735 0.000 2.383 59 S HA -0.167 4.303 4.470 0.001 0.000 0.229 59 S C 1.321 175.816 174.600 -0.175 0.000 1.030 59 S CA 2.636 60.658 58.200 -0.297 0.000 1.002 59 S CB -0.466 62.697 63.200 -0.061 0.000 0.829 59 S HN 1.714 nan 8.310 nan 0.000 0.467 60 T N -3.176 111.272 114.554 -0.177 0.000 3.358 60 T HA 0.309 4.659 4.350 0.001 0.000 0.263 60 T C -0.495 174.143 174.700 -0.104 0.000 0.998 60 T CA 0.294 62.334 62.100 -0.100 0.000 1.130 60 T CB -0.031 68.802 68.868 -0.058 0.000 1.165 60 T HN 0.289 nan 8.240 nan 0.000 0.426 61 D N -0.253 120.083 120.400 -0.107 0.000 2.936 61 D HA 0.442 5.082 4.640 0.001 0.000 0.238 61 D C 0.472 176.713 176.300 -0.099 0.000 1.248 61 D CA -0.613 53.335 54.000 -0.087 0.000 0.903 61 D CB 2.256 43.024 40.800 -0.052 0.000 1.544 61 D HN 0.095 nan 8.370 nan 0.000 0.543 62 M N 2.760 122.300 119.600 -0.099 0.000 2.175 62 M HA -0.034 4.447 4.480 0.001 0.000 0.264 62 M C 0.710 176.973 176.300 -0.061 0.000 1.063 62 M CA 1.745 56.988 55.300 -0.095 0.000 1.119 62 M CB -0.063 32.485 32.600 -0.087 0.000 1.377 62 M HN 0.307 nan 8.290 nan 0.000 0.415 63 D N -0.405 119.970 120.400 -0.041 0.000 2.144 63 D HA -0.121 4.519 4.640 0.001 0.000 0.200 63 D C 2.116 178.409 176.300 -0.011 0.000 0.978 63 D CA 1.057 55.045 54.000 -0.020 0.000 0.833 63 D CB -0.228 40.565 40.800 -0.012 0.000 0.961 63 D HN 0.367 nan 8.370 nan 0.000 0.470 64 R N 0.188 120.676 120.500 -0.019 0.000 2.070 64 R HA -0.097 4.244 4.340 0.001 0.000 0.232 64 R C 2.263 178.561 176.300 -0.003 0.000 1.138 64 R CA 0.984 57.079 56.100 -0.009 0.000 0.936 64 R CB -0.408 29.881 30.300 -0.017 0.000 0.839 64 R HN 0.009 nan 8.270 nan 0.000 0.429 65 V N 1.343 121.241 119.914 -0.026 0.000 2.324 65 V HA -0.286 3.834 4.120 0.001 0.000 0.250 65 V C 2.297 178.396 176.094 0.008 0.000 1.060 65 V CA 1.817 64.102 62.300 -0.026 0.000 1.042 65 V CB -0.457 31.323 31.823 -0.072 0.000 0.650 65 V HN 0.362 nan 8.190 nan 0.000 0.450 66 L N -1.320 119.900 121.223 -0.005 0.000 2.141 66 L HA -0.147 4.193 4.340 0.001 0.000 0.209 66 L C 2.387 179.333 176.870 0.127 0.000 1.094 66 L CA 0.908 55.767 54.840 0.031 0.000 0.763 66 L CB -0.460 41.593 42.059 -0.010 0.000 0.908 66 L HN 0.321 nan 8.230 nan 0.000 0.437 67 L N 0.423 121.694 121.223 0.079 0.000 1.948 67 L HA -0.239 4.101 4.340 0.001 0.000 0.212 67 L C 2.596 179.529 176.870 0.106 0.000 1.074 67 L CA 1.835 56.725 54.840 0.082 0.000 0.753 67 L CB -0.553 41.535 42.059 0.049 0.000 0.888 67 L HN 0.033 nan 8.230 nan 0.000 0.432 68 K N -1.288 119.166 120.400 0.090 0.000 2.127 68 K HA -0.326 3.994 4.320 0.001 0.000 0.212 68 K C 2.145 178.826 176.600 0.136 0.000 1.050 68 K CA 2.206 58.554 56.287 0.101 0.000 0.929 68 K CB -0.931 31.615 32.500 0.077 0.000 0.715 68 K HN 0.474 nan 8.250 nan 0.000 0.457 69 Y N 1.114 121.410 120.300 -0.006 0.000 2.097 69 Y HA -0.295 4.257 4.550 0.003 0.000 0.282 69 Y C 2.365 178.300 175.900 0.058 0.000 1.152 69 Y CA 2.947 61.028 58.100 -0.032 0.000 1.136 69 Y CB -1.060 37.358 38.460 -0.069 0.000 0.975 69 Y HN 0.366 nan 8.280 nan 0.000 0.498 70 T N -0.542 114.073 114.554 0.103 0.000 2.624 70 T HA -0.310 4.040 4.350 0.001 0.000 0.268 70 T C 1.188 175.872 174.700 -0.026 0.000 1.041 70 T CA 1.784 63.898 62.100 0.023 0.000 1.159 70 T CB -0.937 67.986 68.868 0.092 0.000 0.863 70 T HN 0.699 nan 8.240 nan 0.000 0.434 71 E N 0.058 120.273 120.200 0.026 0.000 2.301 71 E HA 0.123 4.474 4.350 0.001 0.000 0.195 71 E C -0.549 176.080 176.600 0.048 0.000 1.171 71 E CA -0.465 55.951 56.400 0.026 0.000 1.142 71 E CB -0.567 29.153 29.700 0.032 0.000 1.218 71 E HN 0.725 nan 8.360 nan 0.000 0.448 72 Y N 0.754 120.972 120.300 -0.138 0.000 2.587 72 Y HA 0.206 4.757 4.550 0.002 0.000 0.328 72 Y C 0.568 176.413 175.900 -0.091 0.000 0.980 72 Y CA -0.498 57.532 58.100 -0.116 0.000 1.272 72 Y CB 1.349 39.706 38.460 -0.172 0.000 1.094 72 Y HN -0.049 nan 8.280 nan 0.000 0.503 73 S N 2.447 118.079 115.700 -0.114 0.000 2.492 73 S HA 0.043 4.514 4.470 0.001 0.000 0.218 73 S C 0.369 174.920 174.600 -0.082 0.000 1.016 73 S CA -0.077 58.085 58.200 -0.063 0.000 0.916 73 S CB 0.028 63.185 63.200 -0.071 0.000 0.791 73 S HN 0.742 nan 8.310 nan 0.000 0.513 74 E N 1.834 121.899 120.200 -0.225 0.000 2.435 74 E HA 0.124 4.475 4.350 0.001 0.000 0.256 74 E C -2.425 174.173 176.600 -0.004 0.000 1.245 74 E CA -1.138 55.171 56.400 -0.152 0.000 0.989 74 E CB -0.157 29.388 29.700 -0.259 0.000 0.983 74 E HN 0.141 nan 8.360 nan 0.000 0.480 75 P HA 0.267 nan 4.420 nan 0.000 0.278 75 P C -1.404 175.890 177.300 -0.010 0.000 1.266 75 P CA -0.189 62.834 63.100 -0.129 0.000 0.807 75 P CB 0.730 32.376 31.700 -0.090 0.000 1.094 76 H N -3.521 115.618 119.070 0.114 0.000 2.904 76 H HA 0.324 4.881 4.556 0.002 0.000 0.290 76 H C -1.134 174.234 175.328 0.066 0.000 1.437 76 H CA -1.076 55.036 56.048 0.107 0.000 1.147 76 H CB 0.268 30.110 29.762 0.133 0.000 1.824 76 H HN 0.321 nan 8.280 nan 0.000 0.505 77 E N 0.858 121.204 120.200 0.244 0.000 2.376 77 E HA 0.372 4.723 4.350 0.001 0.000 0.266 77 E C -0.882 175.853 176.600 0.225 0.000 1.009 77 E CA -0.087 56.407 56.400 0.158 0.000 0.902 77 E CB 0.420 30.181 29.700 0.100 0.000 0.972 77 E HN 0.537 nan 8.360 nan 0.000 0.439 78 S N 4.887 120.677 115.700 0.151 0.000 2.776 78 S HA 0.372 4.842 4.470 0.001 0.000 0.284 78 S C -0.710 173.940 174.600 0.084 0.000 1.160 78 S CA -0.830 57.461 58.200 0.151 0.000 1.051 78 S CB 1.118 64.423 63.200 0.175 0.000 1.037 78 S HN 0.464 nan 8.310 nan 0.000 0.485 79 R N 1.071 121.611 120.500 0.066 0.000 2.893 79 R HA 0.878 5.219 4.340 0.001 0.000 0.245 79 R C -0.422 175.902 176.300 0.039 0.000 1.192 79 R CA -0.947 55.179 56.100 0.043 0.000 1.077 79 R CB 1.132 31.451 30.300 0.031 0.000 1.253 79 R HN 0.482 nan 8.270 nan 0.000 0.505 80 T N -0.716 113.855 114.554 0.030 0.000 2.681 80 T HA 0.182 4.533 4.350 0.001 0.000 0.296 80 T C 0.343 175.055 174.700 0.020 0.000 1.157 80 T CA -0.797 61.320 62.100 0.028 0.000 1.025 80 T CB 1.329 70.215 68.868 0.030 0.000 1.441 80 T HN 0.438 nan 8.240 nan 0.000 0.504 81 N N 0.494 119.206 118.700 0.020 0.000 2.300 81 N HA -0.028 4.713 4.740 0.001 0.000 0.179 81 N C 1.832 177.351 175.510 0.014 0.000 1.016 81 N CA 1.110 54.169 53.050 0.015 0.000 0.876 81 N CB -0.422 38.075 38.487 0.017 0.000 0.979 81 N HN 0.509 nan 8.380 nan 0.000 0.432 82 T N 1.096 115.660 114.554 0.017 0.000 2.652 82 T HA -0.183 4.168 4.350 0.001 0.000 0.267 82 T C 1.504 176.212 174.700 0.014 0.000 1.039 82 T CA 1.726 63.835 62.100 0.015 0.000 1.153 82 T CB -0.426 68.453 68.868 0.017 0.000 0.863 82 T HN 0.350 nan 8.240 nan 0.000 0.428 83 D N 1.313 121.723 120.400 0.016 0.000 2.077 83 D HA -0.112 4.529 4.640 0.001 0.000 0.193 83 D C 2.117 178.424 176.300 0.011 0.000 0.989 83 D CA 1.000 55.008 54.000 0.015 0.000 0.831 83 D CB -0.497 40.314 40.800 0.019 0.000 0.979 83 D HN 0.172 nan 8.370 nan 0.000 0.449 84 I N 0.264 120.840 120.570 0.011 0.000 2.181 84 I HA -0.244 3.927 4.170 0.001 0.000 0.247 84 I C 2.478 178.598 176.117 0.005 0.000 1.081 84 I CA 0.803 62.107 61.300 0.007 0.000 1.340 84 I CB -1.024 36.978 38.000 0.004 0.000 1.036 84 I HN 0.272 nan 8.210 nan 0.000 0.417 85 L N 1.199 122.425 121.223 0.006 0.000 1.990 85 L HA -0.229 4.111 4.340 0.001 0.000 0.213 85 L C 2.455 179.328 176.870 0.005 0.000 1.072 85 L CA 1.928 56.771 54.840 0.005 0.000 0.755 85 L CB -0.903 41.160 42.059 0.007 0.000 0.889 85 L HN 0.278 nan 8.230 nan 0.000 0.432 86 E N -1.296 118.908 120.200 0.006 0.000 2.017 86 E HA -0.217 4.133 4.350 0.001 0.000 0.193 86 E C 1.901 178.504 176.600 0.004 0.000 0.997 86 E CA 1.823 58.226 56.400 0.005 0.000 0.804 86 E CB -0.483 29.220 29.700 0.007 0.000 0.757 86 E HN 0.468 nan 8.360 nan 0.000 0.448 87 T N 1.427 115.984 114.554 0.005 0.000 2.848 87 T HA -0.166 4.185 4.350 0.001 0.000 0.269 87 T C 1.723 176.424 174.700 0.002 0.000 1.081 87 T CA 0.925 63.028 62.100 0.004 0.000 1.125 87 T CB -0.122 68.749 68.868 0.004 0.000 0.848 87 T HN 0.096 nan 8.240 nan 0.000 0.503 88 L N -0.152 121.072 121.223 0.001 0.000 2.202 88 L HA 0.098 4.438 4.340 0.001 0.000 0.205 88 L C 2.392 179.262 176.870 0.000 0.000 1.083 88 L CA 0.539 55.379 54.840 -0.000 0.000 0.790 88 L CB -0.258 41.800 42.059 -0.001 0.000 0.942 88 L HN -0.029 nan 8.230 nan 0.000 0.452 89 K N 0.619 121.020 120.400 0.001 0.000 2.442 89 K HA -0.125 4.196 4.320 0.001 0.000 0.199 89 K C 1.847 178.447 176.600 0.001 0.000 1.044 89 K CA 0.946 57.234 56.287 0.001 0.000 0.941 89 K CB -0.150 32.352 32.500 0.002 0.000 0.759 89 K HN 0.406 nan 8.250 nan 0.000 0.472 90 R N 0.409 120.909 120.500 0.001 0.000 2.005 90 R HA 0.068 4.408 4.340 0.001 0.000 0.213 90 R C 0.918 177.218 176.300 -0.000 0.000 1.308 90 R CA -0.049 56.051 56.100 0.001 0.000 1.022 90 R CB -0.143 30.158 30.300 0.001 0.000 0.883 90 R HN -0.062 nan 8.270 nan 0.000 0.470 91 R N 0.000 120.500 120.500 -0.001 0.000 2.786 91 R HA 0.000 4.341 4.340 0.001 0.000 0.208 91 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 91 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535