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_P 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 3.931 3.960 -0.048 0.000 0.244 2 G C 0.000 174.901 174.900 0.002 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 R N -0.575 119.927 120.500 0.003 0.000 2.355 3 R HA -0.020 4.291 4.340 -0.048 0.000 0.219 3 R C 0.626 176.927 176.300 0.002 0.000 1.107 3 R CA 1.168 57.269 56.100 0.003 0.000 1.021 3 R CB 0.009 30.311 30.300 0.003 0.000 0.852 3 R HN 0.425 nan 8.270 nan 0.000 0.475 4 K N 0.073 120.475 120.400 0.003 0.000 2.562 4 K HA 0.147 4.438 4.320 -0.048 0.000 0.267 4 K C -1.490 175.112 176.600 0.002 0.000 0.938 4 K CA -0.716 55.572 56.287 0.002 0.000 0.840 4 K CB 1.683 34.185 32.500 0.003 0.000 1.390 4 K HN -0.245 nan 8.250 nan 0.000 0.428 5 K N 4.573 124.975 120.400 0.002 0.000 2.350 5 K HA 0.287 4.579 4.320 -0.048 0.000 0.279 5 K C -0.519 176.082 176.600 0.002 0.000 1.027 5 K CA -0.382 55.906 56.287 0.001 0.000 0.969 5 K CB 0.271 32.772 32.500 0.001 0.000 0.954 5 K HN 0.559 nan 8.250 nan 0.000 0.474 6 I N 0.976 121.547 120.570 0.002 0.000 2.498 6 I HA 0.304 4.445 4.170 -0.048 0.000 0.290 6 I C -0.430 175.689 176.117 0.003 0.000 1.032 6 I CA -1.192 60.110 61.300 0.004 0.000 1.073 6 I CB 1.933 39.935 38.000 0.005 0.000 1.251 6 I HN 0.428 nan 8.210 nan 0.000 0.426 7 Q N 4.268 124.071 119.800 0.004 0.000 2.535 7 Q HA 0.375 4.686 4.340 -0.048 0.000 0.228 7 Q C -0.652 175.352 176.000 0.005 0.000 1.062 7 Q CA -0.190 55.615 55.803 0.004 0.000 0.967 7 Q CB 1.389 30.130 28.738 0.005 0.000 1.273 7 Q HN 0.634 nan 8.270 nan 0.000 0.554 8 I N 1.045 121.618 120.570 0.005 0.000 2.337 8 I HA 0.201 4.342 4.170 -0.048 0.000 0.285 8 I C -0.459 175.664 176.117 0.009 0.000 1.041 8 I CA 0.162 61.466 61.300 0.007 0.000 1.199 8 I CB 0.606 38.609 38.000 0.005 0.000 1.370 8 I HN 0.549 nan 8.210 nan 0.000 0.470 9 S N 4.553 120.259 115.700 0.012 0.000 2.542 9 S HA 0.494 4.935 4.470 -0.048 0.000 0.276 9 S C -0.364 174.245 174.600 0.015 0.000 1.148 9 S CA -1.202 57.005 58.200 0.012 0.000 0.886 9 S CB 1.257 64.463 63.200 0.010 0.000 1.109 9 S HN 0.560 nan 8.310 nan 0.000 0.458 10 R N 1.666 122.176 120.500 0.016 0.000 3.150 10 R HA -0.063 4.248 4.340 -0.048 0.000 0.279 10 R C -0.241 176.068 176.300 0.016 0.000 0.742 10 R CA 0.398 56.508 56.100 0.017 0.000 1.080 10 R CB -0.638 29.669 30.300 0.013 0.000 0.918 10 R HN 0.681 nan 8.270 nan 0.000 0.386 11 I N 6.827 127.409 120.570 0.020 0.000 2.662 11 I HA -0.201 3.941 4.170 -0.048 0.000 0.285 11 I C 1.723 177.848 176.117 0.013 0.000 1.161 11 I CA 0.114 61.425 61.300 0.018 0.000 1.415 11 I CB 0.587 38.602 38.000 0.025 0.000 1.385 11 I HN 0.694 nan 8.210 nan 0.000 0.552 12 L N 4.380 125.609 121.223 0.010 0.000 2.007 12 L HA -0.100 4.211 4.340 -0.048 0.000 0.205 12 L C 1.002 177.875 176.870 0.005 0.000 1.073 12 L CA 0.870 55.714 54.840 0.006 0.000 0.744 12 L CB -0.358 41.705 42.059 0.006 0.000 0.898 12 L HN 0.648 nan 8.230 nan 0.000 0.435 13 D N 0.690 121.094 120.400 0.007 0.000 2.455 13 D HA -0.146 4.465 4.640 -0.048 0.000 0.265 13 D C 1.286 177.590 176.300 0.007 0.000 1.284 13 D CA 0.354 54.358 54.000 0.006 0.000 0.944 13 D CB 0.591 41.396 40.800 0.008 0.000 1.121 13 D HN 0.116 nan 8.370 nan 0.000 0.525 14 Q N 3.969 123.771 119.800 0.003 0.000 2.308 14 Q HA -0.254 4.057 4.340 -0.048 0.000 0.209 14 Q C 1.301 177.303 176.000 0.004 0.000 0.985 14 Q CA 1.243 57.046 55.803 -0.000 0.000 0.881 14 Q CB 0.200 28.935 28.738 -0.005 0.000 0.917 14 Q HN 0.592 nan 8.270 nan 0.000 0.443 15 R N 0.268 120.773 120.500 0.008 0.000 2.055 15 R HA -0.070 4.242 4.340 -0.048 0.000 0.228 15 R C 2.326 178.637 176.300 0.019 0.000 1.143 15 R CA 1.360 57.467 56.100 0.012 0.000 0.945 15 R CB -0.611 29.695 30.300 0.011 0.000 0.841 15 R HN 0.305 nan 8.270 nan 0.000 0.429 16 N N 1.453 120.164 118.700 0.018 0.000 2.244 16 N HA -0.183 4.528 4.740 -0.048 0.000 0.183 16 N C 1.655 177.185 175.510 0.033 0.000 1.016 16 N CA 0.982 54.046 53.050 0.023 0.000 0.866 16 N CB 0.056 38.553 38.487 0.018 0.000 0.980 16 N HN 0.143 nan 8.380 nan 0.000 0.430 17 R N 0.122 120.640 120.500 0.029 0.000 2.316 17 R HA -0.063 4.248 4.340 -0.048 0.000 0.202 17 R C 1.626 177.961 176.300 0.057 0.000 1.029 17 R CA 0.750 56.873 56.100 0.040 0.000 1.018 17 R CB 0.177 30.489 30.300 0.020 0.000 0.888 17 R HN 0.212 nan 8.270 nan 0.000 0.471 18 Q N -0.868 118.961 119.800 0.049 0.000 2.394 18 Q HA 0.041 4.352 4.340 -0.048 0.000 0.218 18 Q C 1.571 177.634 176.000 0.104 0.000 0.907 18 Q CA 0.730 56.571 55.803 0.062 0.000 0.919 18 Q CB 0.357 29.110 28.738 0.025 0.000 1.051 18 Q HN 0.110 nan 8.270 nan 0.000 0.538 19 V N 0.391 120.348 119.914 0.072 0.000 2.358 19 V HA -0.195 3.896 4.120 -0.048 0.000 0.246 19 V C 1.997 178.133 176.094 0.069 0.000 1.047 19 V CA 2.194 64.531 62.300 0.062 0.000 1.035 19 V CB -0.836 31.010 31.823 0.038 0.000 0.658 19 V HN 0.404 nan 8.190 nan 0.000 0.452 20 T N 0.131 114.728 114.554 0.072 0.000 2.777 20 T HA -0.161 4.160 4.350 -0.048 0.000 0.266 20 T C 1.678 176.420 174.700 0.069 0.000 1.040 20 T CA 1.803 63.938 62.100 0.058 0.000 1.141 20 T CB -0.392 68.507 68.868 0.052 0.000 0.868 20 T HN 0.444 nan 8.240 nan 0.000 0.444 21 F N 2.055 121.983 119.950 -0.037 0.000 2.065 21 F HA -0.207 4.291 4.527 -0.048 0.000 0.298 21 F C 2.473 178.229 175.800 -0.072 0.000 1.112 21 F CA 1.610 59.567 58.000 -0.072 0.000 1.212 21 F CB -0.819 38.121 39.000 -0.100 0.000 0.975 21 F HN 0.048 nan 8.300 nan 0.000 0.476 22 T N 0.685 115.312 114.554 0.122 0.000 2.708 22 T HA -0.192 4.129 4.350 -0.048 0.000 0.266 22 T C 1.967 176.650 174.700 -0.029 0.000 1.037 22 T CA 1.747 63.865 62.100 0.031 0.000 1.146 22 T CB -0.232 68.706 68.868 0.117 0.000 0.865 22 T HN 0.226 nan 8.240 nan 0.000 0.435 23 K N 0.631 121.031 120.400 -0.001 0.000 1.991 23 K HA -0.082 4.209 4.320 -0.048 0.000 0.212 23 K C 2.665 179.270 176.600 0.008 0.000 1.049 23 K CA 1.367 57.665 56.287 0.018 0.000 0.932 23 K CB -0.171 32.339 32.500 0.016 0.000 0.717 23 K HN 0.187 nan 8.250 nan 0.000 0.441 24 R N 0.978 121.438 120.500 -0.067 0.000 2.070 24 R HA -0.143 4.169 4.340 -0.048 0.000 0.232 24 R C 2.377 178.567 176.300 -0.185 0.000 1.138 24 R CA 1.648 57.682 56.100 -0.111 0.000 0.936 24 R CB -0.271 29.955 30.300 -0.123 0.000 0.839 24 R HN 0.141 nan 8.270 nan 0.000 0.429 25 K N 0.033 120.221 120.400 -0.353 0.000 2.127 25 K HA -0.273 4.018 4.320 -0.048 0.000 0.212 25 K C 1.903 178.381 176.600 -0.203 0.000 1.050 25 K CA 1.979 58.014 56.287 -0.421 0.000 0.929 25 K CB -0.287 31.771 32.500 -0.738 0.000 0.715 25 K HN 0.082 nan 8.250 nan 0.000 0.457 26 F N 0.750 120.574 119.950 -0.210 0.000 2.084 26 F HA -0.011 4.489 4.527 -0.046 0.000 0.296 26 F C 2.161 177.882 175.800 -0.131 0.000 1.111 26 F CA 1.961 59.879 58.000 -0.138 0.000 1.224 26 F CB -0.987 37.957 39.000 -0.094 0.000 0.991 26 F HN 0.113 nan 8.300 nan 0.000 0.471 27 G N 0.689 109.363 108.800 -0.211 0.000 2.469 27 G HA2 -0.306 3.625 3.960 -0.048 0.000 0.219 27 G HA3 -0.306 3.625 3.960 -0.048 0.000 0.219 27 G C 1.667 176.385 174.900 -0.303 0.000 1.150 27 G CA 1.094 46.038 45.100 -0.259 0.000 0.763 27 G HN 0.430 nan 8.290 nan 0.000 0.561 28 L N 0.623 121.689 121.223 -0.261 0.000 1.970 28 L HA -0.057 4.254 4.340 -0.048 0.000 0.212 28 L C 3.008 179.677 176.870 -0.335 0.000 1.071 28 L CA 2.013 56.706 54.840 -0.245 0.000 0.751 28 L CB -0.425 41.504 42.059 -0.217 0.000 0.889 28 L HN 0.278 nan 8.230 nan 0.000 0.432 29 M N -0.949 118.398 119.600 -0.422 0.000 2.202 29 M HA -0.266 4.185 4.480 -0.048 0.000 0.262 29 M C 2.310 178.244 176.300 -0.611 0.000 1.063 29 M CA 1.875 56.812 55.300 -0.605 0.000 1.097 29 M CB -0.587 31.718 32.600 -0.493 0.000 1.382 29 M HN 0.277 nan 8.290 nan 0.000 0.413 30 K N 1.090 121.130 120.400 -0.599 0.000 2.002 30 K HA -0.172 4.119 4.320 -0.048 0.000 0.209 30 K C 1.951 178.461 176.600 -0.150 0.000 1.048 30 K CA 1.483 57.517 56.287 -0.421 0.000 0.930 30 K CB 0.023 32.216 32.500 -0.512 0.000 0.714 30 K HN 0.237 nan 8.250 nan 0.000 0.438 31 K N 0.164 120.443 120.400 -0.202 0.000 2.063 31 K HA -0.151 4.140 4.320 -0.048 0.000 0.208 31 K C 2.215 178.719 176.600 -0.161 0.000 1.048 31 K CA 1.181 57.381 56.287 -0.145 0.000 0.928 31 K CB -0.236 32.184 32.500 -0.134 0.000 0.713 31 K HN 0.241 nan 8.250 nan 0.000 0.442 32 A N 1.606 124.286 122.820 -0.233 0.000 1.852 32 A HA -0.275 4.016 4.320 -0.048 0.000 0.217 32 A C 2.109 179.617 177.584 -0.127 0.000 1.215 32 A CA 2.036 53.943 52.037 -0.217 0.000 0.641 32 A CB -1.307 17.416 19.000 -0.461 0.000 0.838 32 A HN 0.512 nan 8.150 nan 0.000 0.450 33 Y N 1.139 121.262 120.300 -0.295 0.000 2.096 33 Y HA -0.321 4.201 4.550 -0.047 0.000 0.278 33 Y C 2.121 178.009 175.900 -0.020 0.000 1.192 33 Y CA 2.525 60.603 58.100 -0.036 0.000 1.143 33 Y CB -0.591 37.818 38.460 -0.085 0.000 0.963 33 Y HN 0.543 nan 8.280 nan 0.000 0.505 34 E N 0.010 119.889 120.200 -0.536 0.000 2.017 34 E HA -0.238 4.083 4.350 -0.048 0.000 0.193 34 E C 2.151 178.548 176.600 -0.339 0.000 0.997 34 E CA 1.374 57.427 56.400 -0.579 0.000 0.804 34 E CB -0.577 28.976 29.700 -0.244 0.000 0.757 34 E HN 0.476 nan 8.360 nan 0.000 0.448 35 L N 1.388 122.495 121.223 -0.193 0.000 2.089 35 L HA -0.253 4.058 4.340 -0.048 0.000 0.213 35 L C 2.403 179.210 176.870 -0.106 0.000 1.079 35 L CA 2.061 56.830 54.840 -0.119 0.000 0.758 35 L CB -0.877 41.137 42.059 -0.075 0.000 0.891 35 L HN 0.028 nan 8.230 nan 0.000 0.433 36 S N -1.524 114.116 115.700 -0.100 0.000 2.353 36 S HA -0.170 4.271 4.470 -0.048 0.000 0.222 36 S C 1.906 176.452 174.600 -0.091 0.000 1.035 36 S CA 1.838 60.011 58.200 -0.045 0.000 1.025 36 S CB -0.489 62.744 63.200 0.055 0.000 0.902 36 S HN 0.328 nan 8.310 nan 0.000 0.440 37 V N 2.055 121.849 119.914 -0.199 0.000 2.283 37 V HA -0.077 4.014 4.120 -0.048 0.000 0.243 37 V C 2.481 178.500 176.094 -0.125 0.000 1.039 37 V CA 1.746 63.947 62.300 -0.165 0.000 1.016 37 V CB -0.826 30.841 31.823 -0.259 0.000 0.650 37 V HN 0.445 nan 8.190 nan 0.000 0.449 38 L N -0.138 120.993 121.223 -0.153 0.000 1.963 38 L HA -0.275 4.036 4.340 -0.048 0.000 0.220 38 L C 2.120 178.948 176.870 -0.070 0.000 1.076 38 L CA 1.950 56.728 54.840 -0.102 0.000 0.772 38 L CB -0.603 41.393 42.059 -0.106 0.000 0.892 38 L HN 0.401 nan 8.230 nan 0.000 0.435 39 C N -0.534 118.726 119.300 -0.067 0.000 2.559 39 C HA 0.153 4.584 4.460 -0.048 0.000 0.300 39 C C 0.676 175.643 174.990 -0.038 0.000 1.288 39 C CA -0.849 58.141 59.018 -0.047 0.000 1.699 39 C CB -1.814 25.900 27.740 -0.043 0.000 1.819 39 C HN 0.653 nan 8.230 nan 0.000 0.600 40 D N 1.036 121.412 120.400 -0.040 0.000 2.980 40 D HA -0.203 4.408 4.640 -0.048 0.000 0.218 40 D C -0.145 176.145 176.300 -0.017 0.000 1.225 40 D CA 0.969 54.954 54.000 -0.026 0.000 0.804 40 D CB -1.088 39.699 40.800 -0.022 0.000 0.906 40 D HN 0.719 nan 8.370 nan 0.000 0.396 41 C N 1.199 120.492 119.300 -0.011 0.000 3.173 41 C HA 0.790 5.221 4.460 -0.048 0.000 0.310 41 C C -0.131 174.869 174.990 0.017 0.000 1.306 41 C CA -1.153 57.865 59.018 0.001 0.000 1.426 41 C CB 1.811 29.550 27.740 -0.001 0.000 1.800 41 C HN 0.450 nan 8.230 nan 0.000 0.470 42 E N 0.956 121.172 120.200 0.026 0.000 2.266 42 E HA 0.728 5.049 4.350 -0.048 0.000 0.277 42 E C -0.872 175.755 176.600 0.045 0.000 1.018 42 E CA -0.220 56.197 56.400 0.029 0.000 0.840 42 E CB 1.479 31.196 29.700 0.028 0.000 1.082 42 E HN 0.613 nan 8.360 nan 0.000 0.395 43 I N 1.236 121.835 120.570 0.048 0.000 2.722 43 I HA 0.484 4.625 4.170 -0.048 0.000 0.295 43 I C -0.917 175.228 176.117 0.048 0.000 1.161 43 I CA -0.899 60.455 61.300 0.090 0.000 1.032 43 I CB 2.153 40.269 38.000 0.193 0.000 1.244 43 I HN 0.504 nan 8.210 nan 0.000 0.421 44 A N 5.616 128.465 122.820 0.049 0.000 2.342 44 A HA 0.880 5.171 4.320 -0.048 0.000 0.323 44 A C -1.527 176.105 177.584 0.079 0.000 1.125 44 A CA -0.473 51.570 52.037 0.009 0.000 0.785 44 A CB 1.587 20.563 19.000 -0.040 0.000 1.221 44 A HN 0.562 nan 8.150 nan 0.000 0.463 45 L N 3.324 124.627 121.223 0.133 0.000 2.404 45 L HA 0.651 4.962 4.340 -0.048 0.000 0.272 45 L C -1.300 175.590 176.870 0.034 0.000 0.980 45 L CA -0.191 54.714 54.840 0.109 0.000 0.836 45 L CB 1.048 43.222 42.059 0.191 0.000 1.238 45 L HN 0.612 nan 8.230 nan 0.000 0.408 46 I N 6.475 127.021 120.570 -0.039 0.000 2.355 46 I HA 0.446 4.587 4.170 -0.048 0.000 0.288 46 I C -0.521 175.509 176.117 -0.145 0.000 0.999 46 I CA -0.415 60.808 61.300 -0.129 0.000 1.163 46 I CB 1.372 39.254 38.000 -0.197 0.000 1.316 46 I HN 0.506 nan 8.210 nan 0.000 0.454 47 I N 5.832 126.328 120.570 -0.125 0.000 2.603 47 I HA 0.481 4.623 4.170 -0.048 0.000 0.300 47 I C -0.968 175.153 176.117 0.007 0.000 1.017 47 I CA -0.625 60.670 61.300 -0.009 0.000 1.098 47 I CB 2.108 40.152 38.000 0.073 0.000 1.279 47 I HN 0.387 nan 8.210 nan 0.000 0.437 48 F N 3.789 123.872 119.950 0.222 0.000 2.562 48 F HA 0.276 4.773 4.527 -0.049 0.000 0.319 48 F C -0.036 175.850 175.800 0.144 0.000 1.154 48 F CA -1.016 57.111 58.000 0.211 0.000 0.931 48 F CB 1.891 40.965 39.000 0.124 0.000 1.198 48 F HN 0.568 nan 8.300 nan 0.000 0.444 49 N N 0.658 119.554 118.700 0.326 0.000 2.448 49 N HA 0.273 4.984 4.740 -0.048 0.000 0.274 49 N C 0.591 176.118 175.510 0.028 0.000 1.239 49 N CA -0.595 52.466 53.050 0.020 0.000 0.982 49 N CB 0.477 38.788 38.487 -0.293 0.000 1.199 49 N HN 0.363 nan 8.380 nan 0.000 0.576 50 S N -0.521 115.150 115.700 -0.049 0.000 2.368 50 S HA -0.201 4.240 4.470 -0.048 0.000 0.226 50 S C 1.639 176.226 174.600 -0.022 0.000 1.044 50 S CA 1.763 59.944 58.200 -0.032 0.000 1.062 50 S CB -1.011 62.159 63.200 -0.049 0.000 0.931 50 S HN 0.801 nan 8.310 nan 0.000 0.440 51 A N 0.828 123.637 122.820 -0.018 0.000 2.263 51 A HA 0.083 4.375 4.320 -0.048 0.000 0.205 51 A C 0.700 178.294 177.584 0.018 0.000 1.226 51 A CA 0.515 52.551 52.037 -0.002 0.000 0.810 51 A CB -0.761 18.243 19.000 0.006 0.000 0.784 51 A HN 0.528 nan 8.150 nan 0.000 0.486 52 N N -1.594 117.120 118.700 0.024 0.000 2.708 52 N HA -0.197 4.514 4.740 -0.048 0.000 0.251 52 N C 0.182 175.785 175.510 0.155 0.000 1.123 52 N CA 1.335 54.384 53.050 -0.001 0.000 0.739 52 N CB -1.341 37.071 38.487 -0.125 0.000 1.113 52 N HN 0.764 nan 8.380 nan 0.000 0.561 53 R N 0.769 121.415 120.500 0.244 0.000 2.347 53 R HA 0.244 4.555 4.340 -0.048 0.000 0.304 53 R C -0.137 176.413 176.300 0.418 0.000 1.072 53 R CA -0.512 55.726 56.100 0.231 0.000 0.980 53 R CB 0.271 30.693 30.300 0.203 0.000 0.986 53 R HN 0.200 nan 8.270 nan 0.000 0.448 54 L N 5.491 126.849 121.223 0.225 0.000 2.349 54 L HA 0.425 4.736 4.340 -0.048 0.000 0.275 54 L C -1.520 175.273 176.870 -0.128 0.000 1.115 54 L CA 0.386 55.341 54.840 0.192 0.000 0.820 54 L CB 0.643 42.797 42.059 0.158 0.000 1.135 54 L HN 0.475 nan 8.230 nan 0.000 0.445 55 F N 3.456 123.402 119.950 -0.006 0.000 2.565 55 F HA 0.669 5.167 4.527 -0.048 0.000 0.313 55 F C -0.146 175.632 175.800 -0.038 0.000 1.091 55 F CA -0.497 57.524 58.000 0.035 0.000 0.915 55 F CB 1.866 40.942 39.000 0.127 0.000 1.208 55 F HN 0.648 nan 8.300 nan 0.000 0.453 56 Q N 1.654 121.551 119.800 0.162 0.000 2.590 56 Q HA 0.688 4.999 4.340 -0.048 0.000 0.295 56 Q C -2.214 173.886 176.000 0.167 0.000 0.973 56 Q CA -1.118 54.745 55.803 0.099 0.000 0.768 56 Q CB 3.356 32.096 28.738 0.004 0.000 1.479 56 Q HN 0.685 nan 8.270 nan 0.000 0.419 57 Y N -0.055 120.245 120.300 -0.001 0.000 2.597 57 Y HA 0.824 5.344 4.550 -0.050 0.000 0.340 57 Y C -2.198 173.701 175.900 -0.003 0.000 1.097 57 Y CA -0.370 57.733 58.100 0.004 0.000 1.037 57 Y CB 2.364 40.823 38.460 -0.001 0.000 1.305 57 Y HN 1.061 nan 8.280 nan 0.000 0.463 58 A N 1.857 123.998 122.820 -1.131 0.000 2.513 58 A HA 0.458 4.749 4.320 -0.048 0.000 0.296 58 A C 0.241 177.207 177.584 -1.031 0.000 1.052 58 A CA -0.160 51.365 52.037 -0.854 0.000 0.714 58 A CB 0.681 19.470 19.000 -0.351 0.000 1.279 58 A HN 1.305 nan 8.150 nan 0.000 0.397 59 S N 1.321 116.609 115.700 -0.686 0.000 2.400 59 S HA -0.173 4.268 4.470 -0.048 0.000 0.232 59 S C 1.303 175.810 174.600 -0.155 0.000 1.025 59 S CA 2.609 60.651 58.200 -0.264 0.000 0.993 59 S CB -0.459 62.730 63.200 -0.018 0.000 0.808 59 S HN 1.655 nan 8.310 nan 0.000 0.478 60 T N -1.586 112.875 114.554 -0.154 0.000 3.313 60 T HA 0.238 4.559 4.350 -0.048 0.000 0.266 60 T C -0.374 174.272 174.700 -0.090 0.000 0.987 60 T CA 0.215 62.265 62.100 -0.083 0.000 1.086 60 T CB 0.156 69.001 68.868 -0.040 0.000 1.159 60 T HN 0.583 nan 8.240 nan 0.000 0.450 61 D N 0.394 120.738 120.400 -0.093 0.000 2.931 61 D HA 0.214 4.825 4.640 -0.048 0.000 0.215 61 D C 0.634 176.888 176.300 -0.076 0.000 1.297 61 D CA -0.683 53.270 54.000 -0.077 0.000 0.892 61 D CB 1.806 42.580 40.800 -0.043 0.000 1.642 61 D HN 0.003 nan 8.370 nan 0.000 0.560 62 M N 2.006 121.557 119.600 -0.083 0.000 2.195 62 M HA -0.156 4.295 4.480 -0.048 0.000 0.260 62 M C 0.973 177.249 176.300 -0.040 0.000 1.066 62 M CA 1.769 57.027 55.300 -0.069 0.000 1.089 62 M CB -0.599 31.963 32.600 -0.063 0.000 1.377 62 M HN 0.414 nan 8.290 nan 0.000 0.411 63 D N -0.519 119.862 120.400 -0.031 0.000 2.088 63 D HA -0.218 4.393 4.640 -0.048 0.000 0.191 63 D C 2.092 178.388 176.300 -0.007 0.000 0.992 63 D CA 1.663 55.654 54.000 -0.015 0.000 0.831 63 D CB -0.293 40.499 40.800 -0.014 0.000 0.973 63 D HN 0.374 nan 8.370 nan 0.000 0.447 64 R N 0.555 121.050 120.500 -0.009 0.000 2.122 64 R HA -0.170 4.141 4.340 -0.048 0.000 0.236 64 R C 2.557 178.867 176.300 0.017 0.000 1.129 64 R CA 1.366 57.467 56.100 0.002 0.000 0.925 64 R CB -0.633 29.667 30.300 -0.001 0.000 0.850 64 R HN 0.027 nan 8.270 nan 0.000 0.431 65 V N 1.235 121.157 119.914 0.012 0.000 2.219 65 V HA -0.303 3.788 4.120 -0.048 0.000 0.248 65 V C 2.325 178.461 176.094 0.071 0.000 1.053 65 V CA 2.176 64.499 62.300 0.039 0.000 1.009 65 V CB -0.569 31.259 31.823 0.009 0.000 0.636 65 V HN 0.336 nan 8.190 nan 0.000 0.445 66 L N -1.013 120.229 121.223 0.031 0.000 2.081 66 L HA -0.232 4.079 4.340 -0.048 0.000 0.212 66 L C 2.437 179.368 176.870 0.101 0.000 1.080 66 L CA 1.217 56.085 54.840 0.047 0.000 0.754 66 L CB -0.664 41.394 42.059 -0.001 0.000 0.893 66 L HN 0.317 nan 8.230 nan 0.000 0.433 67 L N -0.176 121.080 121.223 0.055 0.000 2.044 67 L HA -0.135 4.176 4.340 -0.048 0.000 0.205 67 L C 2.445 179.326 176.870 0.018 0.000 1.075 67 L CA 1.710 56.569 54.840 0.032 0.000 0.747 67 L CB -0.617 41.447 42.059 0.009 0.000 0.903 67 L HN 0.072 nan 8.230 nan 0.000 0.435 68 K N -1.427 118.994 120.400 0.034 0.000 2.442 68 K HA -0.199 4.093 4.320 -0.048 0.000 0.198 68 K C 1.537 178.160 176.600 0.037 0.000 1.042 68 K CA 0.824 57.119 56.287 0.014 0.000 0.958 68 K CB -0.111 32.434 32.500 0.076 0.000 0.766 68 K HN 0.456 nan 8.250 nan 0.000 0.474 69 Y N 0.146 120.430 120.300 -0.026 0.000 2.457 69 Y HA 0.038 4.557 4.550 -0.052 0.000 0.263 69 Y C 1.573 177.453 175.900 -0.034 0.000 1.164 69 Y CA 0.569 58.667 58.100 -0.002 0.000 1.274 69 Y CB 0.519 38.988 38.460 0.016 0.000 1.097 69 Y HN -0.104 nan 8.280 nan 0.000 0.523 70 T N -0.380 114.161 114.554 -0.023 0.000 3.035 70 T HA -0.065 4.256 4.350 -0.048 0.000 0.259 70 T C 1.475 176.061 174.700 -0.189 0.000 1.078 70 T CA 1.273 63.331 62.100 -0.070 0.000 1.132 70 T CB 0.140 68.992 68.868 -0.028 0.000 0.900 70 T HN 0.469 nan 8.240 nan 0.000 0.480 71 E N 0.410 120.428 120.200 -0.303 0.000 2.021 71 E HA -0.026 4.295 4.350 -0.048 0.000 0.191 71 E C -0.301 176.036 176.600 -0.440 0.000 0.971 71 E CA 0.480 56.601 56.400 -0.464 0.000 0.825 71 E CB 0.061 29.285 29.700 -0.792 0.000 0.788 71 E HN 0.411 nan 8.360 nan 0.000 0.460 72 Y N 1.306 121.542 120.300 -0.106 0.000 2.570 72 Y HA 0.183 4.704 4.550 -0.049 0.000 0.336 72 Y C 1.013 176.772 175.900 -0.235 0.000 1.284 72 Y CA -0.211 57.818 58.100 -0.119 0.000 1.761 72 Y CB 0.187 38.606 38.460 -0.068 0.000 1.724 72 Y HN -0.018 nan 8.280 nan 0.000 0.455 73 S N 0.946 116.530 115.700 -0.193 0.000 2.603 73 S HA 0.017 4.458 4.470 -0.048 0.000 0.220 73 S C 0.320 174.813 174.600 -0.178 0.000 0.967 73 S CA -0.220 57.760 58.200 -0.366 0.000 0.920 73 S CB -0.246 62.772 63.200 -0.303 0.000 0.773 73 S HN 0.652 nan 8.310 nan 0.000 0.529 74 E N 3.786 123.954 120.200 -0.055 0.000 1.996 74 E HA 0.201 4.522 4.350 -0.048 0.000 0.280 74 E C -2.342 174.276 176.600 0.029 0.000 1.092 74 E CA -1.747 54.651 56.400 -0.004 0.000 0.862 74 E CB 0.462 30.174 29.700 0.020 0.000 1.066 74 E HN 0.353 nan 8.360 nan 0.000 0.396 75 P HA -0.043 nan 4.420 nan 0.000 0.271 75 P C 0.152 177.497 177.300 0.075 0.000 1.380 75 P CA 0.002 63.150 63.100 0.081 0.000 0.992 75 P CB 0.441 32.196 31.700 0.092 0.000 1.230 76 H N 2.559 121.643 119.070 0.023 0.000 2.566 76 H HA -0.023 4.536 4.556 0.004 0.000 0.285 76 H C -0.141 175.197 175.328 0.017 0.000 1.041 76 H CA 1.017 57.072 56.048 0.012 0.000 1.207 76 H CB 0.547 30.310 29.762 0.002 0.000 1.353 76 H HN 0.557 nan 8.280 nan 0.000 0.604 77 E N 0.275 120.527 120.200 0.087 0.000 2.647 77 E HA 0.210 4.531 4.350 -0.048 0.000 0.320 77 E C -1.564 175.073 176.600 0.063 0.000 0.951 77 E CA -0.298 56.138 56.400 0.059 0.000 0.809 77 E CB 1.221 30.986 29.700 0.110 0.000 1.295 77 E HN 0.029 nan 8.360 nan 0.000 0.407 78 S N 3.185 118.909 115.700 0.040 0.000 2.542 78 S HA 0.703 5.144 4.470 -0.048 0.000 0.293 78 S C -0.864 173.756 174.600 0.034 0.000 1.089 78 S CA -0.805 57.424 58.200 0.048 0.000 0.961 78 S CB 1.514 64.744 63.200 0.050 0.000 1.062 78 S HN 0.435 nan 8.310 nan 0.000 0.483 79 R N 0.638 121.159 120.500 0.035 0.000 2.698 79 R HA 0.681 4.992 4.340 -0.048 0.000 0.275 79 R C -1.081 175.235 176.300 0.027 0.000 1.001 79 R CA -0.802 55.314 56.100 0.026 0.000 0.896 79 R CB 2.009 32.322 30.300 0.023 0.000 1.218 79 R HN 0.509 nan 8.270 nan 0.000 0.462 80 T N 0.185 114.752 114.554 0.022 0.000 2.938 80 T HA 0.184 4.506 4.350 -0.048 0.000 0.285 80 T C 1.047 175.759 174.700 0.020 0.000 1.028 80 T CA -0.787 61.327 62.100 0.023 0.000 1.005 80 T CB 1.126 70.007 68.868 0.022 0.000 1.157 80 T HN 0.440 nan 8.240 nan 0.000 0.550 81 N N 0.783 119.495 118.700 0.021 0.000 2.205 81 N HA -0.106 4.605 4.740 -0.048 0.000 0.186 81 N C 1.816 177.335 175.510 0.014 0.000 1.015 81 N CA 1.377 54.438 53.050 0.018 0.000 0.862 81 N CB -0.341 38.158 38.487 0.020 0.000 0.986 81 N HN 0.516 nan 8.380 nan 0.000 0.429 82 T N 0.927 115.489 114.554 0.014 0.000 2.770 82 T HA -0.078 4.243 4.350 -0.048 0.000 0.263 82 T C 1.230 175.936 174.700 0.010 0.000 1.039 82 T CA 0.904 63.011 62.100 0.011 0.000 1.142 82 T CB -0.289 68.586 68.868 0.011 0.000 0.868 82 T HN 0.139 nan 8.240 nan 0.000 0.435 83 D N 1.170 121.577 120.400 0.011 0.000 2.127 83 D HA -0.099 4.512 4.640 -0.048 0.000 0.190 83 D C 2.055 178.359 176.300 0.008 0.000 1.000 83 D CA 0.995 55.000 54.000 0.009 0.000 0.839 83 D CB -0.498 40.308 40.800 0.011 0.000 0.955 83 D HN 0.301 nan 8.370 nan 0.000 0.446 84 I N 0.362 120.937 120.570 0.009 0.000 2.091 84 I HA -0.292 3.849 4.170 -0.048 0.000 0.239 84 I C 2.650 178.770 176.117 0.005 0.000 1.061 84 I CA 0.841 62.144 61.300 0.006 0.000 1.317 84 I CB -0.360 37.644 38.000 0.006 0.000 1.031 84 I HN 0.071 nan 8.210 nan 0.000 0.401 85 L N 0.584 121.811 121.223 0.006 0.000 1.997 85 L HA -0.326 3.985 4.340 -0.048 0.000 0.216 85 L C 2.764 179.636 176.870 0.005 0.000 1.074 85 L CA 2.133 56.976 54.840 0.005 0.000 0.763 85 L CB -0.607 41.456 42.059 0.007 0.000 0.890 85 L HN 0.421 nan 8.230 nan 0.000 0.434 86 E N -0.561 119.642 120.200 0.005 0.000 2.023 86 E HA -0.263 4.058 4.350 -0.048 0.000 0.196 86 E C 1.790 178.392 176.600 0.004 0.000 1.003 86 E CA 2.230 58.632 56.400 0.004 0.000 0.809 86 E CB -0.255 29.448 29.700 0.005 0.000 0.755 86 E HN 0.394 nan 8.360 nan 0.000 0.449 87 T N 1.310 115.866 114.554 0.004 0.000 2.996 87 T HA -0.117 4.204 4.350 -0.048 0.000 0.271 87 T C 1.600 176.302 174.700 0.002 0.000 1.126 87 T CA 0.720 62.822 62.100 0.003 0.000 1.103 87 T CB -0.167 68.704 68.868 0.004 0.000 0.870 87 T HN 0.093 nan 8.240 nan 0.000 0.528 88 L N 0.413 121.637 121.223 0.002 0.000 2.109 88 L HA 0.068 4.379 4.340 -0.048 0.000 0.207 88 L C 2.008 178.879 176.870 0.001 0.000 1.086 88 L CA 1.825 56.666 54.840 0.001 0.000 0.760 88 L CB -0.248 41.812 42.059 0.001 0.000 0.910 88 L HN -0.014 nan 8.230 nan 0.000 0.437 89 K N -0.858 119.543 120.400 0.001 0.000 2.078 89 K HA 0.097 4.388 4.320 -0.048 0.000 0.203 89 K C 1.972 178.573 176.600 0.001 0.000 1.043 89 K CA 0.818 57.106 56.287 0.001 0.000 0.960 89 K CB -0.375 32.126 32.500 0.002 0.000 0.761 89 K HN 0.032 nan 8.250 nan 0.000 0.448 90 R N 0.680 121.181 120.500 0.001 0.000 2.198 90 R HA -0.164 4.147 4.340 -0.048 0.000 0.258 90 R C 0.729 177.029 176.300 0.001 0.000 1.173 90 R CA 1.459 57.560 56.100 0.001 0.000 0.991 90 R CB -0.273 30.028 30.300 0.002 0.000 0.879 90 R HN 0.134 nan 8.270 nan 0.000 0.460 91 R N 0.000 120.500 120.500 0.001 0.000 2.786 91 R HA 0.000 4.311 4.340 -0.048 0.000 0.208 91 R CA 0.000 56.100 56.100 0.000 0.000 0.921 91 R CB 0.000 30.300 30.300 0.000 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535