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 3ngh_1_A DATA FIRST_RESID 6 DATA SEQUENCE GPRESKLSKQ EGQNYGFFLR IEKDTDGHLI RVIEEGSPAE KAGLLDGDRV DATA SEQUENCE LRINGVFVDK EEHAQVVELV RKSGNSVTLL VLDGDSYEKA VKNQVDLKEL DATA SEQUENCE DQEAKL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.916 174.900 0.027 0.000 0.946 6 G CA 0.000 45.113 45.100 0.022 0.000 0.502 7 P HA 0.364 nan 4.420 nan 0.000 0.267 7 P C -0.620 176.691 177.300 0.018 0.000 1.200 7 P CA 0.220 63.341 63.100 0.036 0.000 0.772 7 P CB 0.406 32.136 31.700 0.050 0.000 0.855 8 R N 1.190 121.695 120.500 0.008 0.000 2.599 8 R HA 0.400 4.740 4.340 -0.000 0.000 0.295 8 R C -0.303 175.989 176.300 -0.013 0.000 0.963 8 R CA -0.827 55.270 56.100 -0.006 0.000 0.883 8 R CB 1.963 32.252 30.300 -0.018 0.000 1.171 8 R HN 0.449 nan 8.270 nan 0.000 0.450 9 E N 1.624 121.817 120.200 -0.013 0.000 2.130 9 E HA 0.190 4.540 4.350 -0.000 0.000 0.284 9 E C -1.008 175.573 176.600 -0.033 0.000 1.018 9 E CA -0.285 56.103 56.400 -0.019 0.000 0.817 9 E CB 0.968 30.663 29.700 -0.009 0.000 1.078 9 E HN 0.449 nan 8.360 nan 0.000 0.396 10 S N 4.698 120.366 115.700 -0.054 0.000 2.456 10 S HA 0.305 4.775 4.470 -0.000 0.000 0.316 10 S C -0.622 173.935 174.600 -0.073 0.000 1.089 10 S CA -0.865 57.292 58.200 -0.071 0.000 1.101 10 S CB 1.156 64.290 63.200 -0.109 0.000 0.995 10 S HN 0.387 nan 8.310 nan 0.000 0.468 11 K N 3.120 123.490 120.400 -0.050 0.000 2.299 11 K HA 0.345 4.665 4.320 -0.000 0.000 0.268 11 K C -1.085 175.499 176.600 -0.027 0.000 1.075 11 K CA -0.515 55.751 56.287 -0.035 0.000 0.936 11 K CB 0.485 32.978 32.500 -0.012 0.000 1.228 11 K HN 0.349 nan 8.250 nan 0.000 0.454 12 L N 1.953 123.142 121.223 -0.057 0.000 2.357 12 L HA 0.334 4.674 4.340 -0.000 0.000 0.273 12 L C 0.310 177.266 176.870 0.144 0.000 1.080 12 L CA 0.103 54.933 54.840 -0.016 0.000 0.803 12 L CB 1.562 43.444 42.059 -0.294 0.000 1.174 12 L HN 0.615 nan 8.230 nan 0.000 0.443 13 S N 1.557 117.407 115.700 0.249 0.000 2.537 13 S HA 0.906 5.376 4.470 -0.000 0.000 0.270 13 S C -1.065 173.654 174.600 0.198 0.000 1.142 13 S CA -0.963 57.377 58.200 0.233 0.000 0.870 13 S CB 2.263 65.530 63.200 0.112 0.000 1.112 13 S HN 0.689 nan 8.310 nan 0.000 0.466 14 K N 0.523 120.971 120.400 0.081 0.000 2.507 14 K HA 0.548 4.868 4.320 -0.000 0.000 0.284 14 K C -1.342 175.216 176.600 -0.070 0.000 1.038 14 K CA -1.087 55.169 56.287 -0.051 0.000 0.903 14 K CB 0.736 33.051 32.500 -0.309 0.000 1.531 14 K HN 0.481 nan 8.250 nan 0.000 0.430 15 Q N 1.009 120.758 119.800 -0.085 0.000 2.221 15 Q HA 0.168 4.508 4.340 -0.000 0.000 0.242 15 Q C -0.727 175.219 176.000 -0.091 0.000 0.940 15 Q CA -0.499 55.263 55.803 -0.067 0.000 0.896 15 Q CB 1.366 30.074 28.738 -0.049 0.000 1.226 15 Q HN 0.654 nan 8.270 nan 0.000 0.463 16 E N -0.242 119.919 120.200 -0.065 0.000 2.465 16 E HA 0.209 4.559 4.350 -0.000 0.000 0.260 16 E C 0.754 177.313 176.600 -0.068 0.000 0.980 16 E CA 1.454 57.815 56.400 -0.065 0.000 0.927 16 E CB -0.123 29.551 29.700 -0.042 0.000 0.934 16 E HN 0.742 nan 8.360 nan 0.000 0.459 17 G N 3.350 112.103 108.800 -0.078 0.000 2.225 17 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.254 17 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.254 17 G C 0.264 175.112 174.900 -0.088 0.000 0.988 17 G CA 0.470 45.527 45.100 -0.072 0.000 0.625 17 G HN 0.662 nan 8.290 nan 0.000 0.527 18 Q N 0.684 120.415 119.800 -0.114 0.000 2.230 18 Q HA 0.489 4.829 4.340 -0.000 0.000 0.248 18 Q C -0.107 175.778 176.000 -0.191 0.000 0.915 18 Q CA -0.780 54.948 55.803 -0.126 0.000 0.900 18 Q CB 0.433 29.102 28.738 -0.116 0.000 1.229 18 Q HN 0.323 nan 8.270 nan 0.000 0.439 19 N N 1.703 120.310 118.700 -0.155 0.000 2.493 19 N HA 0.074 4.814 4.740 -0.000 0.000 0.275 19 N C 0.091 175.505 175.510 -0.161 0.000 1.186 19 N CA -0.020 52.923 53.050 -0.178 0.000 0.978 19 N CB 0.392 38.811 38.487 -0.112 0.000 1.184 19 N HN 0.603 nan 8.380 nan 0.000 0.487 20 Y N 0.425 120.716 120.300 -0.016 0.000 2.293 20 Y HA 0.062 4.612 4.550 -0.000 0.000 0.291 20 Y C 1.688 177.670 175.900 0.136 0.000 1.137 20 Y CA 1.220 59.380 58.100 0.099 0.000 1.202 20 Y CB -0.194 38.423 38.460 0.262 0.000 0.990 20 Y HN 0.804 nan 8.280 nan 0.000 0.537 21 G N -0.050 108.856 108.800 0.176 0.000 2.392 21 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 21 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 21 G C -0.409 174.594 174.900 0.171 0.000 1.097 21 G CA -0.093 45.060 45.100 0.088 0.000 0.840 21 G HN 0.449 nan 8.290 nan 0.000 0.492 22 F N -2.281 117.616 119.950 -0.089 0.000 2.711 22 F HA 0.845 5.372 4.527 0.000 0.000 0.313 22 F C -0.719 175.010 175.800 -0.119 0.000 1.141 22 F CA -2.683 55.233 58.000 -0.139 0.000 0.941 22 F CB 0.964 39.941 39.000 -0.037 0.000 1.349 22 F HN -0.026 nan 8.300 nan 0.000 0.464 23 F N 1.891 121.947 119.950 0.177 0.000 2.399 23 F HA 0.605 5.132 4.527 -0.000 0.000 0.334 23 F C -0.400 175.537 175.800 0.229 0.000 1.097 23 F CA -1.098 56.949 58.000 0.079 0.000 1.076 23 F CB 1.781 40.831 39.000 0.084 0.000 1.162 23 F HN 0.394 nan 8.300 nan 0.000 0.495 24 L N 4.244 125.676 121.223 0.348 0.000 2.295 24 L HA 0.561 4.901 4.340 -0.000 0.000 0.285 24 L C -0.658 176.422 176.870 0.350 0.000 1.035 24 L CA -0.245 54.803 54.840 0.346 0.000 0.806 24 L CB 1.010 43.208 42.059 0.233 0.000 1.214 24 L HN 0.587 nan 8.230 nan 0.000 0.426 25 R N 4.659 125.322 120.500 0.270 0.000 2.771 25 R HA 0.612 4.952 4.340 -0.000 0.000 0.274 25 R C -1.397 174.962 176.300 0.098 0.000 0.987 25 R CA -1.035 55.141 56.100 0.127 0.000 0.908 25 R CB 2.102 32.432 30.300 0.049 0.000 1.213 25 R HN 0.421 nan 8.270 nan 0.000 0.468 26 I N 2.186 122.732 120.570 -0.039 0.000 2.359 26 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 26 I C -0.028 176.049 176.117 -0.067 0.000 0.987 26 I CA -0.285 60.982 61.300 -0.055 0.000 1.225 26 I CB 1.637 39.580 38.000 -0.095 0.000 1.366 26 I HN 0.550 nan 8.210 nan 0.000 0.466 27 E N 4.558 124.727 120.200 -0.051 0.000 2.195 27 E HA 0.263 4.613 4.350 -0.000 0.000 0.271 27 E C -0.446 176.132 176.600 -0.037 0.000 0.923 27 E CA -0.997 55.377 56.400 -0.042 0.000 0.790 27 E CB 2.444 32.127 29.700 -0.028 0.000 1.155 27 E HN 0.324 nan 8.360 nan 0.000 0.402 28 K N 2.675 123.054 120.400 -0.034 0.000 2.491 28 K HA -0.121 4.199 4.320 -0.000 0.000 0.279 28 K C -0.598 175.992 176.600 -0.017 0.000 1.026 28 K CA 0.359 56.630 56.287 -0.027 0.000 1.070 28 K CB 0.158 32.643 32.500 -0.025 0.000 0.887 28 K HN 0.485 nan 8.250 nan 0.000 0.481 29 D N 2.044 122.436 120.400 -0.013 0.000 2.837 29 D HA -0.147 4.493 4.640 -0.000 0.000 0.230 29 D C -1.018 175.283 176.300 0.002 0.000 1.152 29 D CA 1.329 55.327 54.000 -0.005 0.000 0.736 29 D CB -1.233 39.566 40.800 -0.002 0.000 1.084 29 D HN 0.603 nan 8.370 nan 0.000 0.429 30 T N 0.691 115.243 114.554 -0.004 0.000 2.881 30 T HA 0.279 4.629 4.350 -0.000 0.000 0.290 30 T C -0.301 174.400 174.700 0.000 0.000 1.000 30 T CA -0.856 61.248 62.100 0.005 0.000 0.978 30 T CB 2.381 71.244 68.868 -0.009 0.000 0.997 30 T HN -0.152 nan 8.240 nan 0.000 0.443 31 D N 1.728 122.159 120.400 0.052 0.000 2.302 31 D HA 0.558 5.198 4.640 -0.000 0.000 0.248 31 D C 0.826 177.125 176.300 -0.001 0.000 1.094 31 D CA 0.697 54.745 54.000 0.081 0.000 0.897 31 D CB 1.518 42.453 40.800 0.226 0.000 1.200 31 D HN 0.986 nan 8.370 nan 0.000 0.429 32 G N 1.367 110.086 108.800 -0.136 0.000 2.663 32 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 32 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 32 G C -1.040 173.587 174.900 -0.455 0.000 1.288 32 G CA -0.947 43.940 45.100 -0.355 0.000 0.836 32 G HN 0.592 nan 8.290 nan 0.000 0.584 33 H N 0.106 119.091 119.070 -0.142 0.000 2.690 33 H HA 0.489 5.045 4.556 -0.000 0.000 0.289 33 H C 0.212 175.490 175.328 -0.083 0.000 1.089 33 H CA -0.228 55.786 56.048 -0.057 0.000 1.299 33 H CB 0.898 30.636 29.762 -0.039 0.000 1.405 33 H HN 0.355 nan 8.280 nan 0.000 0.463 34 L N 4.284 125.534 121.223 0.045 0.000 2.312 34 L HA 0.298 4.637 4.340 -0.000 0.000 0.281 34 L C 0.651 177.586 176.870 0.109 0.000 1.070 34 L CA -0.189 54.658 54.840 0.012 0.000 0.805 34 L CB 1.163 43.220 42.059 -0.003 0.000 1.174 34 L HN 0.442 nan 8.230 nan 0.000 0.434 35 I N 4.386 124.993 120.570 0.062 0.000 2.325 35 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 35 I C 0.008 176.193 176.117 0.113 0.000 1.019 35 I CA -0.321 61.039 61.300 0.100 0.000 1.302 35 I CB 0.250 38.182 38.000 -0.114 0.000 1.401 35 I HN 0.510 nan 8.210 nan 0.000 0.485 36 R N 4.075 124.709 120.500 0.223 0.000 2.808 36 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 36 R C -0.776 175.655 176.300 0.218 0.000 0.995 36 R CA -1.051 55.172 56.100 0.205 0.000 0.917 36 R CB 2.076 32.519 30.300 0.237 0.000 1.217 36 R HN 0.347 nan 8.270 nan 0.000 0.471 37 V N 1.944 121.945 119.914 0.145 0.000 6.029 37 V HA -0.232 3.888 4.120 -0.000 0.000 0.242 37 V C 0.297 176.377 176.094 -0.023 0.000 0.637 37 V CA 0.590 62.925 62.300 0.059 0.000 0.603 37 V CB -1.938 29.942 31.823 0.094 0.000 0.423 37 V HN 0.609 nan 8.190 nan 0.000 0.520 38 I N 2.253 122.836 120.570 0.022 0.000 2.452 38 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 38 I C 1.064 177.180 176.117 -0.001 0.000 1.079 38 I CA 0.243 61.559 61.300 0.026 0.000 1.387 38 I CB 0.566 38.569 38.000 0.006 0.000 1.404 38 I HN 0.514 nan 8.210 nan 0.000 0.522 39 E N 6.101 126.298 120.200 -0.005 0.000 2.338 39 E HA 0.080 4.430 4.350 -0.000 0.000 0.272 39 E C -0.142 176.458 176.600 -0.000 0.000 1.029 39 E CA -0.413 55.975 56.400 -0.018 0.000 0.872 39 E CB 0.820 30.500 29.700 -0.033 0.000 1.015 39 E HN 0.491 nan 8.360 nan 0.000 0.417 40 E N 1.090 121.288 120.200 -0.004 0.000 2.465 40 E HA 0.005 4.355 4.350 -0.000 0.000 0.260 40 E C 0.676 177.278 176.600 0.003 0.000 0.980 40 E CA 0.755 57.155 56.400 0.000 0.000 0.927 40 E CB 0.228 29.928 29.700 -0.001 0.000 0.934 40 E HN 0.770 nan 8.360 nan 0.000 0.459 41 G N 3.182 111.986 108.800 0.006 0.000 2.162 41 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 41 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 41 G C 0.210 175.120 174.900 0.017 0.000 0.976 41 G CA 0.548 45.653 45.100 0.009 0.000 0.655 41 G HN 0.755 nan 8.290 nan 0.000 0.533 42 S N -0.336 115.380 115.700 0.026 0.000 2.645 42 S HA 0.656 5.126 4.470 -0.000 0.000 0.266 42 S C -0.787 173.855 174.600 0.071 0.000 1.258 42 S CA -0.677 57.552 58.200 0.048 0.000 0.990 42 S CB 2.139 65.378 63.200 0.066 0.000 0.967 42 S HN -0.044 nan 8.310 nan 0.000 0.556 43 P HA -0.097 nan 4.420 nan 0.000 0.216 43 P C 1.605 178.990 177.300 0.143 0.000 1.153 43 P CA 2.087 65.284 63.100 0.161 0.000 0.858 43 P CB -0.278 31.592 31.700 0.283 0.000 0.789 44 A N -0.273 122.648 122.820 0.168 0.000 1.877 44 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 44 A C 2.345 179.917 177.584 -0.021 0.000 1.186 44 A CA 1.955 54.022 52.037 0.050 0.000 0.620 44 A CB -1.398 17.667 19.000 0.108 0.000 0.822 44 A HN 0.188 nan 8.150 nan 0.000 0.443 45 E N -0.304 119.902 120.200 0.010 0.000 2.058 45 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 45 E C 2.131 178.726 176.600 -0.008 0.000 0.997 45 E CA 1.563 57.958 56.400 -0.008 0.000 0.801 45 E CB -0.143 29.560 29.700 0.004 0.000 0.746 45 E HN 0.566 nan 8.360 nan 0.000 0.450 46 K N -0.112 120.294 120.400 0.009 0.000 2.147 46 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 46 K C 1.738 178.337 176.600 -0.003 0.000 1.049 46 K CA 1.109 57.401 56.287 0.008 0.000 0.936 46 K CB -0.092 32.421 32.500 0.022 0.000 0.722 46 K HN 0.157 nan 8.250 nan 0.000 0.446 47 A N -0.049 122.765 122.820 -0.011 0.000 2.235 47 A HA 0.153 4.473 4.320 -0.000 0.000 0.208 47 A C 1.259 178.811 177.584 -0.053 0.000 1.172 47 A CA 1.021 53.039 52.037 -0.032 0.000 0.786 47 A CB -0.230 18.738 19.000 -0.053 0.000 0.804 47 A HN 0.544 nan 8.150 nan 0.000 0.479 48 G N -1.433 107.335 108.800 -0.053 0.000 2.159 48 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.227 48 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.227 48 G C 0.085 174.936 174.900 -0.082 0.000 0.986 48 G CA 0.009 45.075 45.100 -0.056 0.000 0.651 48 G HN 0.378 nan 8.290 nan 0.000 0.523 49 L N 0.602 121.752 121.223 -0.122 0.000 2.485 49 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 49 L C 0.828 177.627 176.870 -0.118 0.000 1.207 49 L CA 0.199 54.937 54.840 -0.170 0.000 0.855 49 L CB 0.602 42.477 42.059 -0.308 0.000 1.114 49 L HN 0.115 nan 8.230 nan 0.000 0.485 50 L N 1.967 123.125 121.223 -0.108 0.000 2.362 50 L HA 0.344 4.684 4.340 -0.000 0.000 0.271 50 L C -0.278 176.558 176.870 -0.058 0.000 1.002 50 L CA -0.871 53.929 54.840 -0.066 0.000 0.818 50 L CB 2.141 44.174 42.059 -0.044 0.000 1.298 50 L HN 0.495 nan 8.230 nan 0.000 0.420 51 D N 1.278 121.661 120.400 -0.028 0.000 2.531 51 D HA 0.302 4.942 4.640 -0.000 0.000 0.239 51 D C 1.073 177.368 176.300 -0.009 0.000 1.144 51 D CA 2.048 56.045 54.000 -0.005 0.000 0.869 51 D CB 0.617 41.426 40.800 0.014 0.000 1.160 51 D HN 0.767 nan 8.370 nan 0.000 0.484 52 G N 2.977 111.772 108.800 -0.008 0.000 2.195 52 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 52 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 52 G C 0.113 174.982 174.900 -0.051 0.000 0.984 52 G CA -0.003 45.086 45.100 -0.019 0.000 0.633 52 G HN 0.622 nan 8.290 nan 0.000 0.525 53 D N 0.654 121.016 120.400 -0.063 0.000 2.449 53 D HA 0.484 5.124 4.640 -0.000 0.000 0.236 53 D C 0.983 177.204 176.300 -0.132 0.000 1.149 53 D CA 0.362 54.310 54.000 -0.087 0.000 0.878 53 D CB 0.504 41.241 40.800 -0.106 0.000 1.198 53 D HN 0.238 nan 8.370 nan 0.000 0.446 54 R N 0.248 120.636 120.500 -0.187 0.000 2.532 54 R HA 0.463 4.803 4.340 -0.000 0.000 0.295 54 R C -0.863 175.357 176.300 -0.134 0.000 0.968 54 R CA -0.803 55.134 56.100 -0.272 0.000 0.916 54 R CB 1.483 31.344 30.300 -0.732 0.000 1.124 54 R HN 0.099 nan 8.270 nan 0.000 0.463 55 V N 5.431 125.297 119.914 -0.081 0.000 2.408 55 V HA 0.115 4.235 4.120 -0.000 0.000 0.267 55 V C 1.177 177.243 176.094 -0.047 0.000 1.047 55 V CA -0.033 62.237 62.300 -0.050 0.000 0.937 55 V CB 0.762 32.565 31.823 -0.033 0.000 0.999 55 V HN 0.682 nan 8.190 nan 0.000 0.472 56 L N 4.202 125.403 121.223 -0.035 0.000 2.221 56 L HA 0.297 4.637 4.340 -0.000 0.000 0.202 56 L C 0.985 177.780 176.870 -0.126 0.000 1.074 56 L CA 0.822 55.625 54.840 -0.062 0.000 0.795 56 L CB 0.044 42.173 42.059 0.117 0.000 0.960 56 L HN 0.530 nan 8.230 nan 0.000 0.458 57 R N -0.390 120.093 120.500 -0.029 0.000 2.698 57 R HA 0.630 4.970 4.340 -0.000 0.000 0.275 57 R C -1.323 174.964 176.300 -0.022 0.000 1.001 57 R CA -0.579 55.523 56.100 0.005 0.000 0.896 57 R CB 2.706 33.057 30.300 0.085 0.000 1.218 57 R HN -0.065 nan 8.270 nan 0.000 0.462 58 I N 1.712 122.269 120.570 -0.020 0.000 2.447 58 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 58 I C -0.234 175.880 176.117 -0.006 0.000 1.023 58 I CA -0.614 60.669 61.300 -0.028 0.000 1.083 58 I CB 1.816 39.789 38.000 -0.045 0.000 1.245 58 I HN 0.747 nan 8.210 nan 0.000 0.434 59 N N 4.632 123.328 118.700 -0.006 0.000 2.708 59 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 59 N C 1.006 176.527 175.510 0.018 0.000 1.017 59 N CA 0.610 53.663 53.050 0.005 0.000 0.742 59 N CB -0.622 37.869 38.487 0.007 0.000 0.943 59 N HN 1.173 nan 8.380 nan 0.000 0.539 60 G N -2.407 106.409 108.800 0.026 0.000 2.205 60 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 60 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 60 G C 0.159 175.102 174.900 0.071 0.000 0.980 60 G CA 0.271 45.398 45.100 0.045 0.000 0.632 60 G HN 0.393 nan 8.290 nan 0.000 0.533 61 V N 1.510 121.463 119.914 0.064 0.000 2.432 61 V HA 0.569 4.689 4.120 -0.000 0.000 0.275 61 V C 0.475 176.647 176.094 0.130 0.000 1.043 61 V CA -0.715 61.639 62.300 0.090 0.000 0.925 61 V CB 1.282 33.135 31.823 0.051 0.000 0.985 61 V HN 0.331 nan 8.190 nan 0.000 0.466 62 F N 6.028 125.990 119.950 0.019 0.000 2.504 62 F HA 0.369 4.896 4.527 -0.000 0.000 0.369 62 F C 0.915 176.739 175.800 0.041 0.000 1.082 62 F CA 0.052 58.072 58.000 0.033 0.000 1.216 62 F CB 1.199 40.220 39.000 0.036 0.000 1.108 62 F HN 0.344 nan 8.300 nan 0.000 0.554 63 V N 1.485 121.135 119.914 -0.440 0.000 3.330 63 V HA 0.156 4.276 4.120 -0.000 0.000 0.309 63 V C 1.124 177.053 176.094 -0.275 0.000 1.481 63 V CA 0.496 62.636 62.300 -0.267 0.000 1.068 63 V CB -0.059 31.645 31.823 -0.198 0.000 0.935 63 V HN 0.734 nan 8.190 nan 0.000 0.453 64 D N 1.830 121.802 120.400 -0.713 0.000 2.182 64 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 64 D C 1.804 178.098 176.300 -0.010 0.000 0.986 64 D CA 1.388 55.213 54.000 -0.291 0.000 0.847 64 D CB 0.252 40.807 40.800 -0.407 0.000 0.942 64 D HN 0.365 nan 8.370 nan 0.000 0.467 65 K N 0.434 120.848 120.400 0.023 0.000 2.358 65 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 65 K C 0.166 176.845 176.600 0.131 0.000 1.025 65 K CA 0.028 56.384 56.287 0.115 0.000 1.104 65 K CB 0.502 33.099 32.500 0.161 0.000 0.855 65 K HN 0.285 nan 8.250 nan 0.000 0.531 66 E N 1.619 121.904 120.200 0.142 0.000 2.349 66 E HA 0.076 4.426 4.350 -0.000 0.000 0.262 66 E C 0.164 176.873 176.600 0.182 0.000 1.088 66 E CA -0.115 56.347 56.400 0.103 0.000 0.899 66 E CB 0.922 30.622 29.700 -0.001 0.000 1.044 66 E HN 0.018 nan 8.360 nan 0.000 0.420 67 E N 0.780 121.049 120.200 0.115 0.000 2.383 67 E HA -0.039 4.311 4.350 -0.000 0.000 0.264 67 E C 0.997 177.688 176.600 0.151 0.000 1.050 67 E CA 0.160 56.654 56.400 0.156 0.000 0.896 67 E CB 0.508 30.266 29.700 0.097 0.000 0.982 67 E HN 0.580 nan 8.360 nan 0.000 0.424 68 H N 2.952 122.119 119.070 0.160 0.000 2.325 68 H HA -0.258 4.298 4.556 -0.000 0.000 0.293 68 H C 1.720 177.037 175.328 -0.019 0.000 1.106 68 H CA 2.869 58.964 56.048 0.078 0.000 1.247 68 H CB 0.184 30.020 29.762 0.123 0.000 1.359 68 H HN 0.590 nan 8.280 nan 0.000 0.488 69 A N 0.002 122.859 122.820 0.062 0.000 1.908 69 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 69 A C 2.334 179.860 177.584 -0.096 0.000 1.181 69 A CA 1.924 53.952 52.037 -0.016 0.000 0.627 69 A CB -0.533 18.501 19.000 0.056 0.000 0.818 69 A HN 0.560 nan 8.150 nan 0.000 0.445 70 Q N -0.580 119.175 119.800 -0.075 0.000 2.172 70 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 70 Q C 2.099 178.012 176.000 -0.144 0.000 0.964 70 Q CA 1.428 57.180 55.803 -0.084 0.000 0.855 70 Q CB -0.513 28.197 28.738 -0.046 0.000 0.918 70 Q HN 0.460 nan 8.270 nan 0.000 0.444 71 V N -0.571 119.195 119.914 -0.246 0.000 2.295 71 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 71 V C 2.103 178.045 176.094 -0.252 0.000 1.049 71 V CA 1.448 63.556 62.300 -0.320 0.000 1.024 71 V CB -0.675 30.782 31.823 -0.610 0.000 0.648 71 V HN 0.162 nan 8.190 nan 0.000 0.447 72 V N 0.117 119.841 119.914 -0.316 0.000 2.287 72 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 72 V C 2.497 178.515 176.094 -0.127 0.000 1.053 72 V CA 2.533 64.691 62.300 -0.238 0.000 1.027 72 V CB -0.644 30.997 31.823 -0.302 0.000 0.646 72 V HN 0.696 nan 8.190 nan 0.000 0.447 73 E N -0.135 119.999 120.200 -0.110 0.000 2.085 73 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 73 E C 2.229 178.801 176.600 -0.047 0.000 0.994 73 E CA 1.484 57.847 56.400 -0.061 0.000 0.801 73 E CB -0.151 29.520 29.700 -0.049 0.000 0.743 73 E HN 0.580 nan 8.360 nan 0.000 0.453 74 L N 0.158 121.344 121.223 -0.062 0.000 2.046 74 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 74 L C 2.556 179.414 176.870 -0.020 0.000 1.077 74 L CA 0.810 55.625 54.840 -0.042 0.000 0.747 74 L CB -0.349 41.676 42.059 -0.056 0.000 0.896 74 L HN 0.110 nan 8.230 nan 0.000 0.432 75 V N -0.198 119.701 119.914 -0.025 0.000 2.287 75 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 75 V C 2.623 178.756 176.094 0.066 0.000 1.053 75 V CA 1.838 64.153 62.300 0.025 0.000 1.027 75 V CB -0.651 31.191 31.823 0.032 0.000 0.646 75 V HN 0.410 nan 8.190 nan 0.000 0.447 76 R N 0.069 120.586 120.500 0.027 0.000 2.073 76 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 76 R C 2.300 178.615 176.300 0.024 0.000 1.134 76 R CA 1.343 57.458 56.100 0.024 0.000 0.952 76 R CB -0.298 29.997 30.300 -0.009 0.000 0.850 76 R HN 0.473 nan 8.270 nan 0.000 0.433 77 K N 0.035 120.443 120.400 0.012 0.000 2.486 77 K HA 0.010 4.330 4.320 -0.000 0.000 0.194 77 K C 1.830 178.444 176.600 0.023 0.000 1.033 77 K CA 0.446 56.740 56.287 0.011 0.000 1.004 77 K CB 0.121 32.622 32.500 0.002 0.000 0.798 77 K HN -0.012 nan 8.250 nan 0.000 0.495 78 S N 0.018 115.742 115.700 0.040 0.000 2.515 78 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 78 S C 1.027 175.668 174.600 0.069 0.000 0.987 78 S CA 0.835 59.067 58.200 0.052 0.000 0.936 78 S CB -0.197 63.039 63.200 0.060 0.000 0.766 78 S HN 0.594 nan 8.310 nan 0.000 0.528 79 G N 1.376 110.217 108.800 0.067 0.000 2.498 79 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 79 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 79 G C 0.172 175.112 174.900 0.067 0.000 1.170 79 G CA 0.156 45.284 45.100 0.047 0.000 0.944 79 G HN 0.512 nan 8.290 nan 0.000 0.567 80 N N 1.159 119.886 118.700 0.046 0.000 2.268 80 N HA 0.411 5.151 4.740 -0.000 0.000 0.204 80 N C 0.091 175.684 175.510 0.139 0.000 1.124 80 N CA 0.579 53.645 53.050 0.027 0.000 0.838 80 N CB 0.348 38.824 38.487 -0.019 0.000 0.994 80 N HN 0.834 nan 8.380 nan 0.000 0.489 81 S N -0.898 114.914 115.700 0.186 0.000 2.556 81 S HA 0.664 5.134 4.470 -0.000 0.000 0.271 81 S C -1.099 173.597 174.600 0.159 0.000 1.135 81 S CA -0.785 57.535 58.200 0.200 0.000 0.858 81 S CB 2.471 65.734 63.200 0.105 0.000 1.114 81 S HN -0.140 nan 8.310 nan 0.000 0.468 82 V N 1.028 120.988 119.914 0.077 0.000 3.077 82 V HA 0.695 4.815 4.120 -0.000 0.000 0.299 82 V C -1.371 174.686 176.094 -0.063 0.000 1.276 82 V CA -0.210 62.083 62.300 -0.011 0.000 0.993 82 V CB 2.421 34.208 31.823 -0.060 0.000 1.076 82 V HN 1.158 nan 8.190 nan 0.000 0.434 83 T N 7.267 121.794 114.554 -0.045 0.000 2.758 83 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 83 T C -0.573 174.093 174.700 -0.058 0.000 0.981 83 T CA -0.187 61.884 62.100 -0.048 0.000 0.965 83 T CB 0.715 69.571 68.868 -0.021 0.000 0.927 83 T HN 0.508 nan 8.240 nan 0.000 0.448 84 L N 3.695 124.869 121.223 -0.081 0.000 2.322 84 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 84 L C -0.543 176.293 176.870 -0.056 0.000 1.014 84 L CA -1.165 53.626 54.840 -0.081 0.000 0.815 84 L CB 1.556 43.536 42.059 -0.132 0.000 1.247 84 L HN 0.381 nan 8.230 nan 0.000 0.421 85 L N 5.501 126.707 121.223 -0.027 0.000 2.261 85 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 85 L C -0.181 176.684 176.870 -0.009 0.000 1.059 85 L CA -0.137 54.702 54.840 -0.002 0.000 0.816 85 L CB 1.257 43.340 42.059 0.040 0.000 1.191 85 L HN 0.407 nan 8.230 nan 0.000 0.431 86 V N 3.413 123.316 119.914 -0.019 0.000 2.815 86 V HA 0.737 4.857 4.120 -0.000 0.000 0.314 86 V C -1.052 175.050 176.094 0.013 0.000 1.064 86 V CA -0.941 61.342 62.300 -0.028 0.000 0.952 86 V CB 1.930 33.705 31.823 -0.080 0.000 1.020 86 V HN 0.669 nan 8.190 nan 0.000 0.439 87 L N 3.867 125.111 121.223 0.034 0.000 2.410 87 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 87 L C -0.148 176.755 176.870 0.055 0.000 0.983 87 L CA -0.194 54.693 54.840 0.077 0.000 0.822 87 L CB 1.802 43.968 42.059 0.178 0.000 1.285 87 L HN 1.050 nan 8.230 nan 0.000 0.409 88 D N 2.752 123.179 120.400 0.045 0.000 2.419 88 D HA -0.012 4.627 4.640 -0.000 0.000 0.236 88 D C 0.848 177.187 176.300 0.066 0.000 1.165 88 D CA 0.366 54.385 54.000 0.031 0.000 0.882 88 D CB 1.335 42.148 40.800 0.022 0.000 1.201 88 D HN 0.719 nan 8.370 nan 0.000 0.443 89 G N 1.966 110.790 108.800 0.039 0.000 2.476 89 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 89 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 89 G C 1.099 176.066 174.900 0.111 0.000 1.164 89 G CA 0.841 45.978 45.100 0.061 0.000 0.768 89 G HN 0.545 nan 8.290 nan 0.000 0.560 90 D N 0.505 120.948 120.400 0.072 0.000 2.097 90 D HA -0.056 4.584 4.640 -0.000 0.000 0.195 90 D C 2.941 179.282 176.300 0.068 0.000 0.989 90 D CA 1.287 55.325 54.000 0.062 0.000 0.827 90 D CB -0.439 40.384 40.800 0.038 0.000 0.966 90 D HN 0.251 nan 8.370 nan 0.000 0.456 91 S N -0.262 115.480 115.700 0.070 0.000 2.368 91 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 91 S C 1.855 176.501 174.600 0.077 0.000 1.030 91 S CA 0.730 58.966 58.200 0.061 0.000 0.999 91 S CB -0.459 62.776 63.200 0.059 0.000 0.844 91 S HN 0.355 nan 8.310 nan 0.000 0.459 92 Y N 2.290 122.596 120.300 0.010 0.000 2.128 92 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 92 Y C 2.261 178.167 175.900 0.011 0.000 1.154 92 Y CA 1.899 60.006 58.100 0.013 0.000 1.149 92 Y CB -0.266 38.200 38.460 0.009 0.000 0.976 92 Y HN 0.305 nan 8.280 nan 0.000 0.505 93 E N -0.035 120.264 120.200 0.165 0.000 2.072 93 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 93 E C 2.184 178.771 176.600 -0.021 0.000 0.985 93 E CA 1.147 57.590 56.400 0.071 0.000 0.801 93 E CB -0.189 29.571 29.700 0.100 0.000 0.750 93 E HN 0.386 nan 8.360 nan 0.000 0.452 94 K N 0.725 121.121 120.400 -0.007 0.000 2.103 94 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 94 K C 2.117 178.685 176.600 -0.054 0.000 1.048 94 K CA 1.133 57.407 56.287 -0.021 0.000 0.930 94 K CB -0.070 32.428 32.500 -0.004 0.000 0.716 94 K HN 0.079 nan 8.250 nan 0.000 0.444 95 A N 0.358 123.124 122.820 -0.091 0.000 1.898 95 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 95 A C 2.179 179.670 177.584 -0.155 0.000 1.181 95 A CA 1.334 53.299 52.037 -0.120 0.000 0.620 95 A CB -0.410 18.506 19.000 -0.141 0.000 0.819 95 A HN 0.153 nan 8.150 nan 0.000 0.442 96 V N 0.415 120.189 119.914 -0.234 0.000 2.379 96 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 96 V C 2.445 178.481 176.094 -0.097 0.000 1.044 96 V CA 1.924 64.105 62.300 -0.198 0.000 1.036 96 V CB -0.593 31.079 31.823 -0.251 0.000 0.664 96 V HN 0.449 nan 8.190 nan 0.000 0.453 97 K N 0.539 120.895 120.400 -0.072 0.000 2.034 97 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 97 K C 1.605 178.183 176.600 -0.036 0.000 1.051 97 K CA 1.605 57.868 56.287 -0.039 0.000 0.931 97 K CB -0.501 31.983 32.500 -0.027 0.000 0.715 97 K HN 0.425 nan 8.250 nan 0.000 0.446 98 N N 1.310 119.985 118.700 -0.042 0.000 2.434 98 N HA -0.056 4.684 4.740 -0.000 0.000 0.196 98 N C -0.131 175.357 175.510 -0.037 0.000 1.183 98 N CA 0.194 53.224 53.050 -0.034 0.000 0.849 98 N CB 0.403 38.873 38.487 -0.030 0.000 0.992 98 N HN 0.211 nan 8.380 nan 0.000 0.460 99 Q N -0.196 119.576 119.800 -0.046 0.000 2.475 99 Q HA -0.163 4.177 4.340 -0.000 0.000 0.280 99 Q C -0.562 175.413 176.000 -0.042 0.000 1.234 99 Q CA 0.093 55.870 55.803 -0.042 0.000 0.873 99 Q CB -1.250 27.471 28.738 -0.028 0.000 1.256 99 Q HN 0.141 nan 8.270 nan 0.000 0.475 100 V N 0.940 120.822 119.914 -0.053 0.000 2.740 100 V HA 0.015 4.135 4.120 -0.000 0.000 0.303 100 V C 0.328 176.395 176.094 -0.046 0.000 1.054 100 V CA 0.444 62.715 62.300 -0.048 0.000 1.106 100 V CB 1.329 33.121 31.823 -0.051 0.000 0.957 100 V HN 0.320 nan 8.190 nan 0.000 0.486 101 D N 5.175 125.550 120.400 -0.042 0.000 2.359 101 D HA 0.089 4.729 4.640 -0.000 0.000 0.250 101 D C 1.068 177.341 176.300 -0.046 0.000 1.264 101 D CA 0.236 54.205 54.000 -0.051 0.000 0.911 101 D CB 0.757 41.516 40.800 -0.069 0.000 1.056 101 D HN 0.576 nan 8.370 nan 0.000 0.499 102 L N 3.397 124.622 121.223 0.003 0.000 2.265 102 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 102 L C 2.320 179.216 176.870 0.042 0.000 1.117 102 L CA 0.816 55.717 54.840 0.102 0.000 0.782 102 L CB -0.120 42.111 42.059 0.287 0.000 0.914 102 L HN 0.345 nan 8.230 nan 0.000 0.441 103 K N -0.254 119.959 120.400 -0.312 0.000 2.211 103 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 103 K C 1.530 177.998 176.600 -0.220 0.000 1.050 103 K CA 0.859 56.796 56.287 -0.584 0.000 0.945 103 K CB 0.207 32.265 32.500 -0.738 0.000 0.732 103 K HN 0.172 nan 8.250 nan 0.000 0.451 104 E N 0.224 120.348 120.200 -0.127 0.000 2.474 104 E HA 0.073 4.423 4.350 -0.000 0.000 0.195 104 E C -0.069 176.514 176.600 -0.028 0.000 1.039 104 E CA 0.129 56.486 56.400 -0.072 0.000 0.881 104 E CB 0.228 29.889 29.700 -0.064 0.000 0.970 104 E HN 0.255 nan 8.360 nan 0.000 0.486 105 L N 1.671 122.893 121.223 -0.002 0.000 2.360 105 L HA 0.186 4.526 4.340 -0.000 0.000 0.276 105 L C 0.564 177.455 176.870 0.036 0.000 1.121 105 L CA 0.069 54.924 54.840 0.025 0.000 0.845 105 L CB 0.443 42.533 42.059 0.051 0.000 1.143 105 L HN -0.165 nan 8.230 nan 0.000 0.452 106 D N 1.521 121.935 120.400 0.025 0.000 2.525 106 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 106 D C -0.541 175.773 176.300 0.024 0.000 1.072 106 D CA -0.566 53.449 54.000 0.025 0.000 1.067 106 D CB 1.319 42.128 40.800 0.014 0.000 1.282 106 D HN 0.392 nan 8.370 nan 0.000 0.587 107 Q N 0.787 120.599 119.800 0.020 0.000 2.304 107 Q HA 0.060 4.400 4.340 -0.000 0.000 0.315 107 Q C -0.169 175.837 176.000 0.012 0.000 1.075 107 Q CA 0.979 56.791 55.803 0.015 0.000 0.988 107 Q CB 0.620 29.364 28.738 0.010 0.000 1.146 107 Q HN 0.277 nan 8.270 nan 0.000 0.383 108 E N 0.720 120.927 120.200 0.011 0.000 2.321 108 E HA 0.603 4.953 4.350 -0.000 0.000 0.278 108 E C -1.996 174.608 176.600 0.007 0.000 0.902 108 E CA -0.644 55.761 56.400 0.008 0.000 0.758 108 E CB 1.500 31.206 29.700 0.010 0.000 1.213 108 E HN 0.627 nan 8.360 nan 0.000 0.426 109 A N 4.023 126.846 122.820 0.004 0.000 2.371 109 A HA 0.592 4.912 4.320 -0.000 0.000 0.311 109 A C -1.079 176.506 177.584 0.003 0.000 1.068 109 A CA -0.857 51.182 52.037 0.003 0.000 0.744 109 A CB 1.181 20.181 19.000 0.001 0.000 1.239 109 A HN 0.534 nan 8.150 nan 0.000 0.435 110 K N 1.939 122.341 120.400 0.002 0.000 2.183 110 K HA 0.656 4.975 4.320 -0.000 0.000 0.274 110 K C -1.086 175.515 176.600 0.001 0.000 1.009 110 K CA -0.188 56.100 56.287 0.002 0.000 0.888 110 K CB 1.384 33.886 32.500 0.003 0.000 1.078 110 K HN 0.564 nan 8.250 nan 0.000 0.459 111 L N 0.000 121.224 121.223 0.001 0.000 2.949 111 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 111 L CA 0.000 54.840 54.840 0.000 0.000 0.813 111 L CB 0.000 42.059 42.059 0.000 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502