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 3c9k_1_C DATA FIRST_RESID 43 DATA SEQUENCE PGTVALREIR RYQKSTELLI RKLPFQRLVR EIAQDFKTDL RFQSSAVMAL DATA SEQUENCE QEASEAYLVG LFEDTNLCAI HAKRVTIMPK DIQLARRIRG ERA 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.299 177.300 -0.002 0.000 1.155 43 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 43 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 44 G N 1.154 109.953 108.800 -0.002 0.000 2.556 44 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 44 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 44 G C 1.074 175.973 174.900 -0.002 0.000 1.156 44 G CA 2.129 47.228 45.100 -0.002 0.000 0.766 44 G HN 0.662 nan 8.290 nan 0.000 0.583 45 T N 0.717 115.271 114.554 -0.002 0.000 2.665 45 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 45 T C 2.674 177.373 174.700 -0.001 0.000 1.035 45 T CA 2.327 64.426 62.100 -0.002 0.000 1.151 45 T CB -0.505 68.362 68.868 -0.003 0.000 0.862 45 T HN 0.425 nan 8.240 nan 0.000 0.438 46 V N 0.705 120.620 119.914 0.001 0.000 2.427 46 V HA 0.041 4.161 4.120 -0.000 0.000 0.248 46 V C 2.646 178.746 176.094 0.009 0.000 1.051 46 V CA 1.322 63.624 62.300 0.004 0.000 1.048 46 V CB -1.577 30.249 31.823 0.006 0.000 0.666 46 V HN 0.431 nan 8.190 nan 0.000 0.456 47 A N 1.463 124.286 122.820 0.005 0.000 1.841 47 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 47 A C 2.262 179.851 177.584 0.008 0.000 1.199 47 A CA 2.492 54.531 52.037 0.004 0.000 0.621 47 A CB -0.922 18.076 19.000 -0.004 0.000 0.835 47 A HN 0.592 nan 8.150 nan 0.000 0.445 48 L N -1.124 120.101 121.223 0.003 0.000 2.042 48 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 48 L C 2.794 179.666 176.870 0.003 0.000 1.076 48 L CA 1.862 56.703 54.840 0.003 0.000 0.749 48 L CB -0.564 41.495 42.059 -0.001 0.000 0.893 48 L HN 0.465 nan 8.230 nan 0.000 0.432 49 R N 0.502 121.002 120.500 0.000 0.000 2.127 49 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 49 R C 2.072 178.367 176.300 -0.008 0.000 1.134 49 R CA 1.651 57.746 56.100 -0.009 0.000 0.975 49 R CB -0.029 30.264 30.300 -0.010 0.000 0.865 49 R HN 0.453 nan 8.270 nan 0.000 0.447 50 E N 0.001 120.216 120.200 0.026 0.000 2.112 50 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 50 E C 2.002 178.675 176.600 0.121 0.000 0.979 50 E CA 1.146 57.602 56.400 0.092 0.000 0.814 50 E CB 0.008 29.789 29.700 0.134 0.000 0.762 50 E HN 0.369 nan 8.360 nan 0.000 0.460 51 I N 0.949 121.559 120.570 0.066 0.000 2.127 51 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 51 I C 2.458 178.598 176.117 0.038 0.000 1.075 51 I CA 1.268 62.602 61.300 0.056 0.000 1.334 51 I CB -0.323 37.690 38.000 0.021 0.000 1.040 51 I HN 0.040 nan 8.210 nan 0.000 0.405 52 R N 0.161 120.664 120.500 0.005 0.000 2.096 52 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 52 R C 2.528 178.797 176.300 -0.052 0.000 1.139 52 R CA 1.401 57.490 56.100 -0.019 0.000 0.952 52 R CB -0.466 29.818 30.300 -0.026 0.000 0.854 52 R HN 0.320 nan 8.270 nan 0.000 0.436 53 R N 0.314 120.751 120.500 -0.105 0.000 2.066 53 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 53 R C 1.625 177.746 176.300 -0.299 0.000 1.131 53 R CA 1.599 57.555 56.100 -0.240 0.000 0.955 53 R CB -0.250 29.823 30.300 -0.379 0.000 0.851 53 R HN 0.271 nan 8.270 nan 0.000 0.432 54 Y N 0.535 120.823 120.300 -0.019 0.000 2.583 54 Y HA 0.043 4.592 4.550 -0.000 0.000 0.293 54 Y C 2.310 178.200 175.900 -0.016 0.000 1.157 54 Y CA 0.669 58.757 58.100 -0.020 0.000 1.315 54 Y CB 0.012 38.456 38.460 -0.028 0.000 1.021 54 Y HN 0.200 nan 8.280 nan 0.000 0.536 55 Q N -0.064 119.785 119.800 0.082 0.000 2.302 55 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 55 Q C 2.142 178.156 176.000 0.024 0.000 0.936 55 Q CA 0.662 56.496 55.803 0.052 0.000 0.886 55 Q CB 0.176 28.933 28.738 0.032 0.000 0.986 55 Q HN 0.283 nan 8.270 nan 0.000 0.487 56 K N -0.332 120.066 120.400 -0.004 0.000 2.296 56 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 56 K C 0.589 177.181 176.600 -0.013 0.000 1.048 56 K CA 0.149 56.424 56.287 -0.019 0.000 0.966 56 K CB 0.222 32.695 32.500 -0.045 0.000 0.754 56 K HN -0.019 nan 8.250 nan 0.000 0.466 57 S N -0.704 114.995 115.700 -0.002 0.000 2.593 57 S HA 0.034 4.504 4.470 -0.000 0.000 0.269 57 S C 0.672 175.297 174.600 0.042 0.000 1.334 57 S CA -0.017 58.196 58.200 0.022 0.000 1.015 57 S CB 1.351 64.594 63.200 0.072 0.000 0.912 57 S HN 0.280 nan 8.310 nan 0.000 0.541 58 T N 1.412 115.988 114.554 0.036 0.000 3.087 58 T HA 0.218 4.568 4.350 -0.000 0.000 0.283 58 T C -0.360 174.356 174.700 0.026 0.000 0.956 58 T CA -0.284 61.832 62.100 0.028 0.000 0.894 58 T CB -0.099 68.777 68.868 0.014 0.000 1.160 58 T HN 0.782 nan 8.240 nan 0.000 0.532 59 E N 1.272 121.495 120.200 0.038 0.000 2.349 59 E HA 0.484 4.834 4.350 -0.000 0.000 0.265 59 E C -0.366 176.247 176.600 0.021 0.000 1.064 59 E CA -0.637 55.780 56.400 0.028 0.000 0.886 59 E CB 0.627 30.348 29.700 0.036 0.000 1.036 59 E HN 0.285 nan 8.360 nan 0.000 0.413 60 L N 2.657 123.874 121.223 -0.010 0.000 2.455 60 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 60 L C 0.733 177.586 176.870 -0.029 0.000 1.174 60 L CA -0.028 54.787 54.840 -0.043 0.000 0.869 60 L CB 0.185 42.191 42.059 -0.089 0.000 1.130 60 L HN 0.644 nan 8.230 nan 0.000 0.474 61 L N 4.524 125.724 121.223 -0.038 0.000 2.558 61 L HA 0.204 4.544 4.340 -0.000 0.000 0.225 61 L C 0.461 177.307 176.870 -0.040 0.000 1.128 61 L CA 0.294 55.107 54.840 -0.045 0.000 0.868 61 L CB 0.011 42.017 42.059 -0.090 0.000 1.006 61 L HN 0.522 nan 8.230 nan 0.000 0.454 62 I N -0.107 120.439 120.570 -0.040 0.000 2.392 62 I HA 0.221 4.391 4.170 -0.000 0.000 0.295 62 I C 0.390 176.506 176.117 -0.002 0.000 0.985 62 I CA -0.681 60.616 61.300 -0.004 0.000 1.221 62 I CB 1.365 39.385 38.000 0.033 0.000 1.366 62 I HN -0.003 nan 8.210 nan 0.000 0.467 63 R N 5.354 125.870 120.500 0.026 0.000 2.502 63 R HA 0.028 4.368 4.340 -0.000 0.000 0.292 63 R C 0.948 177.277 176.300 0.049 0.000 0.998 63 R CA -0.435 55.683 56.100 0.029 0.000 1.056 63 R CB 0.468 30.788 30.300 0.033 0.000 0.939 63 R HN 0.506 nan 8.270 nan 0.000 0.411 64 K N 2.984 123.401 120.400 0.027 0.000 2.015 64 K HA -0.256 4.064 4.320 -0.000 0.000 0.220 64 K C 1.943 178.601 176.600 0.095 0.000 1.055 64 K CA 1.712 58.023 56.287 0.042 0.000 0.951 64 K CB -0.618 31.895 32.500 0.021 0.000 0.725 64 K HN 0.565 nan 8.250 nan 0.000 0.449 65 L N 0.675 121.936 121.223 0.064 0.000 1.978 65 L HA -0.216 4.124 4.340 -0.000 0.000 0.218 65 L C -0.353 176.554 176.870 0.062 0.000 1.075 65 L CA 1.906 56.780 54.840 0.056 0.000 0.767 65 L CB -1.789 40.290 42.059 0.035 0.000 0.890 65 L HN 0.160 nan 8.230 nan 0.000 0.434 66 P HA -0.232 nan 4.420 nan 0.000 0.216 66 P C 1.555 178.888 177.300 0.054 0.000 1.150 66 P CA 1.546 64.677 63.100 0.051 0.000 0.843 66 P CB -0.067 31.669 31.700 0.060 0.000 0.787 67 F N 0.316 120.247 119.950 -0.031 0.000 2.075 67 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 67 F C 2.568 178.325 175.800 -0.073 0.000 1.113 67 F CA 1.598 59.571 58.000 -0.045 0.000 1.218 67 F CB -0.671 38.307 39.000 -0.037 0.000 0.984 67 F HN -0.144 nan 8.300 nan 0.000 0.472 68 Q N 0.255 120.128 119.800 0.121 0.000 2.152 68 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 68 Q C 2.372 178.303 176.000 -0.115 0.000 0.985 68 Q CA 1.772 57.572 55.803 -0.005 0.000 0.863 68 Q CB -0.149 28.612 28.738 0.038 0.000 0.904 68 Q HN 0.423 nan 8.270 nan 0.000 0.422 69 R N 0.054 120.507 120.500 -0.080 0.000 2.073 69 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 69 R C 2.485 178.698 176.300 -0.146 0.000 1.134 69 R CA 1.163 57.211 56.100 -0.086 0.000 0.952 69 R CB -0.458 29.812 30.300 -0.049 0.000 0.850 69 R HN 0.367 nan 8.270 nan 0.000 0.433 70 L N 0.976 122.073 121.223 -0.210 0.000 2.042 70 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 70 L C 2.204 178.888 176.870 -0.310 0.000 1.076 70 L CA 1.415 56.096 54.840 -0.265 0.000 0.749 70 L CB -0.176 41.658 42.059 -0.376 0.000 0.893 70 L HN 0.076 nan 8.230 nan 0.000 0.432 71 V N -0.300 119.359 119.914 -0.426 0.000 2.307 71 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 71 V C 2.708 178.590 176.094 -0.353 0.000 1.045 71 V CA 1.472 63.486 62.300 -0.478 0.000 1.024 71 V CB -0.684 30.734 31.823 -0.674 0.000 0.651 71 V HN 0.442 nan 8.190 nan 0.000 0.449 72 R N 0.277 120.626 120.500 -0.252 0.000 2.070 72 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 72 R C 2.185 178.470 176.300 -0.024 0.000 1.137 72 R CA 1.441 57.501 56.100 -0.067 0.000 0.945 72 R CB -0.750 29.532 30.300 -0.030 0.000 0.845 72 R HN 0.446 nan 8.270 nan 0.000 0.430 73 E N 0.495 120.655 120.200 -0.066 0.000 2.455 73 E HA -0.042 4.308 4.350 -0.000 0.000 0.202 73 E C 1.570 178.134 176.600 -0.059 0.000 1.045 73 E CA 0.599 56.965 56.400 -0.056 0.000 0.872 73 E CB -0.064 29.595 29.700 -0.068 0.000 0.792 73 E HN 0.346 nan 8.360 nan 0.000 0.542 74 I N -1.567 118.976 120.570 -0.045 0.000 3.194 74 I HA 0.054 4.224 4.170 -0.000 0.000 0.271 74 I C 2.069 178.227 176.117 0.069 0.000 1.150 74 I CA 0.602 61.895 61.300 -0.012 0.000 1.440 74 I CB -0.248 37.759 38.000 0.012 0.000 1.276 74 I HN 0.101 nan 8.210 nan 0.000 0.457 75 A N 1.587 124.521 122.820 0.189 0.000 1.927 75 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 75 A C 2.213 179.906 177.584 0.182 0.000 1.185 75 A CA 2.358 54.611 52.037 0.361 0.000 0.639 75 A CB -1.034 18.326 19.000 0.601 0.000 0.820 75 A HN 0.675 nan 8.150 nan 0.000 0.451 76 Q N -0.654 119.193 119.800 0.078 0.000 2.268 76 Q HA -0.280 4.060 4.340 -0.000 0.000 0.210 76 Q C 1.074 177.028 176.000 -0.077 0.000 0.988 76 Q CA 1.858 57.666 55.803 0.009 0.000 0.883 76 Q CB -0.626 28.108 28.738 -0.007 0.000 0.911 76 Q HN 0.588 nan 8.270 nan 0.000 0.430 77 D N 0.763 121.035 120.400 -0.212 0.000 2.075 77 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 77 D C 1.571 177.654 176.300 -0.361 0.000 0.985 77 D CA 1.304 55.067 54.000 -0.395 0.000 0.834 77 D CB -0.455 39.901 40.800 -0.740 0.000 0.987 77 D HN 0.291 nan 8.370 nan 0.000 0.452 78 F N 0.158 120.116 119.950 0.013 0.000 2.161 78 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 78 F C 0.983 176.783 175.800 -0.001 0.000 1.089 78 F CA 0.738 58.742 58.000 0.006 0.000 1.282 78 F CB -0.290 38.717 39.000 0.012 0.000 1.010 78 F HN -0.158 nan 8.300 nan 0.000 0.485 79 K N -0.692 119.787 120.400 0.132 0.000 2.616 79 K HA 0.204 4.524 4.320 -0.000 0.000 0.255 79 K C 0.433 177.058 176.600 0.042 0.000 0.995 79 K CA 0.057 56.385 56.287 0.068 0.000 0.860 79 K CB 0.897 33.431 32.500 0.058 0.000 1.264 79 K HN -0.014 nan 8.250 nan 0.000 0.451 80 T N -0.092 114.473 114.554 0.018 0.000 2.833 80 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 80 T C 0.951 175.662 174.700 0.018 0.000 1.054 80 T CA 1.345 63.453 62.100 0.013 0.000 1.135 80 T CB -0.175 68.694 68.868 0.001 0.000 0.869 80 T HN 0.539 nan 8.240 nan 0.000 0.466 81 D N 0.395 120.802 120.400 0.012 0.000 2.706 81 D HA 0.285 4.925 4.640 -0.000 0.000 0.236 81 D C -0.817 175.483 176.300 -0.001 0.000 1.231 81 D CA -0.388 53.617 54.000 0.007 0.000 0.828 81 D CB -0.508 40.292 40.800 -0.000 0.000 1.015 81 D HN 0.134 nan 8.370 nan 0.000 0.484 82 L N 0.912 122.139 121.223 0.008 0.000 2.307 82 L HA 0.487 4.827 4.340 -0.000 0.000 0.282 82 L C 0.042 176.915 176.870 0.005 0.000 1.051 82 L CA -0.333 54.486 54.840 -0.034 0.000 0.804 82 L CB 1.433 43.449 42.059 -0.071 0.000 1.197 82 L HN -0.066 nan 8.230 nan 0.000 0.431 83 R N 2.723 123.184 120.500 -0.064 0.000 2.575 83 R HA 0.525 4.865 4.340 -0.000 0.000 0.293 83 R C -1.674 174.601 176.300 -0.042 0.000 0.983 83 R CA -0.539 55.582 56.100 0.036 0.000 0.887 83 R CB 1.041 31.359 30.300 0.030 0.000 1.184 83 R HN 0.335 nan 8.270 nan 0.000 0.445 84 F N 2.375 122.339 119.950 0.024 0.000 2.420 84 F HA 0.335 4.862 4.527 0.000 0.000 0.342 84 F C 0.831 176.647 175.800 0.028 0.000 1.113 84 F CA -0.423 57.593 58.000 0.027 0.000 1.059 84 F CB 1.740 40.762 39.000 0.036 0.000 1.128 84 F HN 0.343 nan 8.300 nan 0.000 0.475 85 Q N 0.828 120.739 119.800 0.185 0.000 2.454 85 Q HA 0.077 4.417 4.340 -0.000 0.000 0.247 85 Q C 1.327 177.411 176.000 0.141 0.000 1.028 85 Q CA 0.340 56.216 55.803 0.122 0.000 0.910 85 Q CB 0.890 29.674 28.738 0.078 0.000 1.276 85 Q HN 0.882 nan 8.270 nan 0.000 0.489 86 S N -0.269 115.489 115.700 0.096 0.000 2.382 86 S HA -0.206 4.264 4.470 -0.000 0.000 0.228 86 S C 1.922 176.567 174.600 0.075 0.000 1.027 86 S CA 1.465 59.713 58.200 0.081 0.000 0.991 86 S CB -0.375 62.859 63.200 0.056 0.000 0.823 86 S HN 0.709 nan 8.310 nan 0.000 0.469 87 S N 2.608 118.348 115.700 0.067 0.000 2.402 87 S HA 0.175 4.645 4.470 -0.000 0.000 0.229 87 S C 2.075 176.721 174.600 0.075 0.000 1.021 87 S CA 0.668 58.902 58.200 0.056 0.000 0.974 87 S CB -0.853 62.373 63.200 0.043 0.000 0.800 87 S HN 0.762 nan 8.310 nan 0.000 0.484 88 A N 1.503 124.390 122.820 0.111 0.000 1.930 88 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 88 A C 2.375 180.065 177.584 0.177 0.000 1.175 88 A CA 1.543 53.673 52.037 0.155 0.000 0.627 88 A CB -0.997 18.131 19.000 0.214 0.000 0.815 88 A HN 0.462 nan 8.150 nan 0.000 0.443 89 V N -0.850 119.159 119.914 0.159 0.000 2.307 89 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 89 V C 2.533 178.692 176.094 0.109 0.000 1.045 89 V CA 2.202 64.573 62.300 0.117 0.000 1.024 89 V CB -0.684 31.190 31.823 0.084 0.000 0.651 89 V HN 0.559 nan 8.190 nan 0.000 0.449 90 M N 0.609 120.245 119.600 0.060 0.000 2.108 90 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 90 M C 2.100 178.397 176.300 -0.006 0.000 1.066 90 M CA 2.104 57.405 55.300 0.001 0.000 1.107 90 M CB -0.734 31.869 32.600 0.005 0.000 1.356 90 M HN 0.318 nan 8.290 nan 0.000 0.406 91 A N -0.620 122.222 122.820 0.036 0.000 1.933 91 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 91 A C 2.177 179.788 177.584 0.045 0.000 1.175 91 A CA 1.506 53.565 52.037 0.036 0.000 0.628 91 A CB -1.001 18.031 19.000 0.053 0.000 0.814 91 A HN 0.523 nan 8.150 nan 0.000 0.444 92 L N -1.109 120.169 121.223 0.090 0.000 2.083 92 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 92 L C 2.892 179.835 176.870 0.121 0.000 1.083 92 L CA 1.812 56.739 54.840 0.146 0.000 0.752 92 L CB -0.346 41.850 42.059 0.227 0.000 0.899 92 L HN 0.585 nan 8.230 nan 0.000 0.433 93 Q N -0.407 119.335 119.800 -0.097 0.000 2.083 93 Q HA -0.193 4.147 4.340 -0.000 0.000 0.198 93 Q C 2.113 177.970 176.000 -0.238 0.000 0.969 93 Q CA 1.068 56.547 55.803 -0.541 0.000 0.838 93 Q CB 0.204 28.372 28.738 -0.949 0.000 0.900 93 Q HN 0.349 nan 8.270 nan 0.000 0.436 94 E N 0.148 120.273 120.200 -0.126 0.000 2.085 94 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 94 E C 1.792 178.386 176.600 -0.010 0.000 0.994 94 E CA 1.287 57.652 56.400 -0.059 0.000 0.801 94 E CB -0.167 29.515 29.700 -0.030 0.000 0.743 94 E HN 0.469 nan 8.360 nan 0.000 0.453 95 A N 0.623 123.452 122.820 0.014 0.000 1.929 95 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 95 A C 2.475 180.113 177.584 0.090 0.000 1.176 95 A CA 1.377 53.445 52.037 0.053 0.000 0.628 95 A CB -0.249 18.779 19.000 0.048 0.000 0.816 95 A HN 0.140 nan 8.150 nan 0.000 0.444 96 S N -0.127 115.625 115.700 0.087 0.000 2.355 96 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 96 S C 1.851 176.553 174.600 0.171 0.000 1.031 96 S CA 1.492 59.778 58.200 0.145 0.000 0.993 96 S CB -0.283 63.068 63.200 0.251 0.000 0.859 96 S HN 0.695 nan 8.310 nan 0.000 0.453 97 E N 1.144 121.391 120.200 0.078 0.000 2.150 97 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 97 E C 2.325 178.980 176.600 0.091 0.000 0.985 97 E CA 0.787 57.232 56.400 0.075 0.000 0.814 97 E CB -0.215 29.484 29.700 -0.001 0.000 0.752 97 E HN 0.481 nan 8.360 nan 0.000 0.466 98 A N 1.075 123.944 122.820 0.082 0.000 1.877 98 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 98 A C 2.060 179.699 177.584 0.092 0.000 1.186 98 A CA 1.544 53.626 52.037 0.075 0.000 0.620 98 A CB -0.920 18.119 19.000 0.065 0.000 0.822 98 A HN 0.455 nan 8.150 nan 0.000 0.443 99 Y N 0.402 120.707 120.300 0.009 0.000 2.165 99 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 99 Y C 1.926 177.810 175.900 -0.026 0.000 1.155 99 Y CA 2.048 60.145 58.100 -0.005 0.000 1.164 99 Y CB -0.303 38.154 38.460 -0.004 0.000 0.978 99 Y HN 0.215 nan 8.280 nan 0.000 0.513 100 L N -0.346 120.896 121.223 0.031 0.000 2.056 100 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 100 L C 2.686 179.512 176.870 -0.073 0.000 1.078 100 L CA 1.301 56.074 54.840 -0.112 0.000 0.749 100 L CB -0.749 41.366 42.059 0.093 0.000 0.901 100 L HN 0.395 nan 8.230 nan 0.000 0.433 101 V N -2.596 117.368 119.914 0.083 0.000 2.427 101 V HA -0.055 4.065 4.120 -0.000 0.000 0.248 101 V C 2.303 178.431 176.094 0.057 0.000 1.051 101 V CA 1.784 64.184 62.300 0.165 0.000 1.048 101 V CB -1.556 30.332 31.823 0.110 0.000 0.666 101 V HN 0.365 nan 8.190 nan 0.000 0.456 102 G N -0.007 108.762 108.800 -0.051 0.000 2.442 102 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 102 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 102 G C 1.621 176.424 174.900 -0.162 0.000 1.141 102 G CA 1.169 46.213 45.100 -0.093 0.000 0.763 102 G HN 0.520 nan 8.290 nan 0.000 0.554 103 L N -0.889 120.136 121.223 -0.330 0.000 2.027 103 L HA 0.017 4.357 4.340 -0.000 0.000 0.206 103 L C 2.692 179.430 176.870 -0.219 0.000 1.074 103 L CA 1.244 55.845 54.840 -0.397 0.000 0.745 103 L CB -0.282 41.375 42.059 -0.670 0.000 0.898 103 L HN 0.182 nan 8.230 nan 0.000 0.433 104 F N 0.983 120.862 119.950 -0.118 0.000 2.161 104 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 104 F C 2.576 178.345 175.800 -0.052 0.000 1.089 104 F CA 1.471 59.430 58.000 -0.067 0.000 1.282 104 F CB -0.570 38.400 39.000 -0.050 0.000 1.010 104 F HN 0.212 nan 8.300 nan 0.000 0.485 105 E N -0.092 120.185 120.200 0.129 0.000 2.038 105 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 105 E C 1.831 178.453 176.600 0.036 0.000 1.000 105 E CA 1.594 58.032 56.400 0.064 0.000 0.803 105 E CB -0.455 29.263 29.700 0.029 0.000 0.750 105 E HN 0.363 nan 8.360 nan 0.000 0.448 106 D N 0.374 120.774 120.400 -0.001 0.000 2.123 106 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 106 D C 2.045 178.343 176.300 -0.003 0.000 0.992 106 D CA 1.423 55.411 54.000 -0.020 0.000 0.833 106 D CB -0.540 40.226 40.800 -0.056 0.000 0.954 106 D HN 0.116 nan 8.370 nan 0.000 0.455 107 T N 0.857 115.419 114.554 0.013 0.000 2.684 107 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 107 T C 1.689 176.428 174.700 0.064 0.000 1.036 107 T CA 1.135 63.259 62.100 0.041 0.000 1.148 107 T CB -0.340 68.585 68.868 0.096 0.000 0.863 107 T HN 0.221 nan 8.240 nan 0.000 0.436 108 N N 1.039 119.788 118.700 0.082 0.000 2.094 108 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 108 N C 1.910 177.450 175.510 0.049 0.000 1.023 108 N CA 1.125 54.213 53.050 0.064 0.000 0.857 108 N CB -0.242 38.279 38.487 0.057 0.000 1.013 108 N HN 0.377 nan 8.380 nan 0.000 0.426 109 L N 0.288 121.534 121.223 0.037 0.000 2.131 109 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 109 L C 2.683 179.582 176.870 0.048 0.000 1.092 109 L CA 0.758 55.617 54.840 0.033 0.000 0.759 109 L CB -0.385 41.678 42.059 0.007 0.000 0.903 109 L HN 0.327 nan 8.230 nan 0.000 0.435 110 C N -0.470 118.852 119.300 0.037 0.000 2.476 110 C HA -0.045 4.415 4.460 -0.000 0.000 0.278 110 C C 3.148 178.198 174.990 0.100 0.000 1.274 110 C CA 0.573 59.623 59.018 0.054 0.000 1.713 110 C CB -0.851 26.903 27.740 0.024 0.000 2.039 110 C HN 0.613 nan 8.230 nan 0.000 0.484 111 A N 0.743 123.606 122.820 0.072 0.000 1.892 111 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 111 A C 2.003 179.627 177.584 0.065 0.000 1.188 111 A CA 1.886 53.961 52.037 0.063 0.000 0.631 111 A CB -0.709 18.322 19.000 0.052 0.000 0.822 111 A HN 0.604 nan 8.150 nan 0.000 0.447 112 I N -1.528 119.083 120.570 0.068 0.000 2.286 112 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 112 I C 2.428 178.593 176.117 0.080 0.000 1.115 112 I CA 1.672 63.008 61.300 0.060 0.000 1.392 112 I CB -0.461 37.572 38.000 0.055 0.000 1.065 112 I HN 0.518 nan 8.210 nan 0.000 0.418 113 H N 1.032 120.107 119.070 0.008 0.000 2.426 113 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 113 H C 1.915 177.247 175.328 0.006 0.000 1.107 113 H CA 1.500 57.551 56.048 0.006 0.000 1.298 113 H CB 0.073 29.838 29.762 0.006 0.000 1.377 113 H HN 0.381 nan 8.280 nan 0.000 0.519 114 A N -0.164 122.657 122.820 0.003 0.000 2.028 114 A HA 0.091 4.411 4.320 -0.000 0.000 0.213 114 A C 1.804 179.348 177.584 -0.067 0.000 1.486 114 A CA 1.518 53.521 52.037 -0.057 0.000 0.597 114 A CB 0.002 19.001 19.000 -0.001 0.000 1.089 114 A HN 0.281 nan 8.150 nan 0.000 0.489 115 K N -1.103 119.282 120.400 -0.024 0.000 2.612 115 K HA 0.204 4.524 4.320 -0.000 0.000 0.199 115 K C -0.061 176.537 176.600 -0.003 0.000 1.520 115 K CA -0.074 56.202 56.287 -0.019 0.000 1.039 115 K CB 0.306 32.793 32.500 -0.021 0.000 1.286 115 K HN 0.471 nan 8.250 nan 0.000 0.622 116 R N -0.184 120.320 120.500 0.007 0.000 2.553 116 R HA 0.420 4.760 4.340 -0.000 0.000 0.263 116 R C 0.800 177.109 176.300 0.015 0.000 1.066 116 R CA -0.297 55.810 56.100 0.011 0.000 1.135 116 R CB 1.555 31.865 30.300 0.017 0.000 1.148 116 R HN -0.191 nan 8.270 nan 0.000 0.558 117 V N -0.216 119.705 119.914 0.012 0.000 3.539 117 V HA 0.033 4.153 4.120 -0.000 0.000 0.262 117 V C 0.006 176.106 176.094 0.010 0.000 1.381 117 V CA 0.628 62.934 62.300 0.010 0.000 1.060 117 V CB 1.376 33.201 31.823 0.005 0.000 0.842 117 V HN 0.783 nan 8.190 nan 0.000 0.445 118 T N 4.120 118.681 114.554 0.011 0.000 2.780 118 T HA 0.512 4.861 4.350 -0.000 0.000 0.294 118 T C -0.037 174.677 174.700 0.024 0.000 0.949 118 T CA 0.067 62.174 62.100 0.012 0.000 1.074 118 T CB 0.970 69.844 68.868 0.010 0.000 0.910 118 T HN 0.386 nan 8.240 nan 0.000 0.501 119 I N 1.617 122.206 120.570 0.030 0.000 2.342 119 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 119 I C -0.084 176.068 176.117 0.058 0.000 1.010 119 I CA -0.724 60.608 61.300 0.055 0.000 1.308 119 I CB 0.583 38.636 38.000 0.087 0.000 1.400 119 I HN 0.416 nan 8.210 nan 0.000 0.488 120 M N 5.747 125.379 119.600 0.054 0.000 2.762 120 M HA 0.444 4.924 4.480 -0.000 0.000 0.306 120 M C -1.950 174.379 176.300 0.049 0.000 1.223 120 M CA -1.769 53.559 55.300 0.047 0.000 0.896 120 M CB 1.072 33.693 32.600 0.035 0.000 1.684 120 M HN 0.249 nan 8.290 nan 0.000 0.491 121 P HA -0.186 nan 4.420 nan 0.000 0.216 121 P C 0.831 178.146 177.300 0.025 0.000 1.150 121 P CA 1.665 64.785 63.100 0.034 0.000 0.837 121 P CB -0.125 31.592 31.700 0.028 0.000 0.786 122 K N -0.878 119.537 120.400 0.025 0.000 2.281 122 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 122 K C 1.302 177.916 176.600 0.022 0.000 1.046 122 K CA 1.642 57.942 56.287 0.022 0.000 0.938 122 K CB -0.696 31.818 32.500 0.024 0.000 0.737 122 K HN 0.144 nan 8.250 nan 0.000 0.458 123 D N 1.350 121.767 120.400 0.028 0.000 2.149 123 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 123 D C 2.105 178.411 176.300 0.010 0.000 0.967 123 D CA 0.954 54.971 54.000 0.028 0.000 0.848 123 D CB -0.070 40.757 40.800 0.045 0.000 0.998 123 D HN 0.220 nan 8.370 nan 0.000 0.474 124 I N 1.256 121.831 120.570 0.008 0.000 2.264 124 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 124 I C 2.427 178.530 176.117 -0.025 0.000 1.111 124 I CA 1.278 62.562 61.300 -0.027 0.000 1.382 124 I CB -0.239 37.740 38.000 -0.036 0.000 1.060 124 I HN -0.003 nan 8.210 nan 0.000 0.418 125 Q N 0.112 119.908 119.800 -0.007 0.000 2.079 125 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 125 Q C 2.267 178.264 176.000 -0.006 0.000 0.974 125 Q CA 1.248 57.049 55.803 -0.004 0.000 0.840 125 Q CB -0.171 28.569 28.738 0.004 0.000 0.898 125 Q HN 0.375 nan 8.270 nan 0.000 0.430 126 L N 0.501 121.722 121.223 -0.004 0.000 2.093 126 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 126 L C 2.069 178.926 176.870 -0.021 0.000 1.085 126 L CA 1.740 56.575 54.840 -0.009 0.000 0.755 126 L CB -0.556 41.501 42.059 -0.003 0.000 0.904 126 L HN 0.128 nan 8.230 nan 0.000 0.435 127 A N -0.298 122.506 122.820 -0.027 0.000 1.855 127 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 127 A C 2.433 179.994 177.584 -0.038 0.000 1.191 127 A CA 1.706 53.719 52.037 -0.041 0.000 0.613 127 A CB -0.584 18.384 19.000 -0.054 0.000 0.829 127 A HN 0.445 nan 8.150 nan 0.000 0.442 128 R N -1.148 119.332 120.500 -0.033 0.000 2.127 128 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 128 R C 2.429 178.726 176.300 -0.005 0.000 1.134 128 R CA 1.575 57.666 56.100 -0.014 0.000 0.975 128 R CB -0.218 30.081 30.300 -0.002 0.000 0.865 128 R HN 0.473 nan 8.270 nan 0.000 0.447 129 R N 1.305 121.800 120.500 -0.008 0.000 2.070 129 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 129 R C 1.880 178.174 176.300 -0.009 0.000 1.138 129 R CA 1.671 57.768 56.100 -0.005 0.000 0.936 129 R CB -0.621 29.675 30.300 -0.006 0.000 0.839 129 R HN 0.159 nan 8.270 nan 0.000 0.429 130 I N 0.274 120.834 120.570 -0.017 0.000 2.567 130 I HA -0.190 3.980 4.170 -0.000 0.000 0.257 130 I C 2.059 178.166 176.117 -0.016 0.000 1.184 130 I CA 1.109 62.396 61.300 -0.020 0.000 1.451 130 I CB -0.209 37.771 38.000 -0.033 0.000 1.089 130 I HN 0.159 nan 8.210 nan 0.000 0.441 131 R N 0.630 121.121 120.500 -0.015 0.000 2.307 131 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 131 R C 1.571 177.874 176.300 0.005 0.000 1.000 131 R CA 0.717 56.812 56.100 -0.008 0.000 1.023 131 R CB 0.014 30.307 30.300 -0.011 0.000 0.908 131 R HN 0.483 nan 8.270 nan 0.000 0.473 132 G N 0.851 109.654 108.800 0.004 0.000 2.179 132 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 132 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 132 G C -0.186 174.722 174.900 0.015 0.000 0.977 132 G CA 0.096 45.201 45.100 0.008 0.000 0.641 132 G HN 0.396 nan 8.290 nan 0.000 0.533 133 E N 0.075 120.289 120.200 0.023 0.000 2.392 133 E HA 0.639 4.989 4.350 -0.000 0.000 0.259 133 E C 0.596 177.209 176.600 0.022 0.000 1.108 133 E CA -0.127 56.293 56.400 0.033 0.000 0.916 133 E CB 0.524 30.261 29.700 0.062 0.000 0.989 133 E HN 0.170 nan 8.360 nan 0.000 0.432 134 R N -0.016 120.495 120.500 0.019 0.000 2.680 134 R HA 0.466 4.806 4.340 -0.000 0.000 0.269 134 R C -0.929 175.377 176.300 0.010 0.000 1.026 134 R CA -0.721 55.387 56.100 0.013 0.000 0.889 134 R CB 1.617 31.922 30.300 0.009 0.000 1.241 134 R HN 0.615 nan 8.270 nan 0.000 0.463 135 A N 0.000 122.826 122.820 0.010 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.042 52.037 0.008 0.000 0.836 135 A CB 0.000 19.005 19.000 0.008 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486