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 3ode_1_B DATA FIRST_RESID 108 DATA SEQUENCE KTLGDFAAEY AKSNRSTCKG CMEKIEKGQV RLSKKMVDPE KPQLGMIDRW DATA SEQUENCE YHPGCFVKNR EELGFRPEYS ASQLKGFSLL ATEDKEALKK QLP 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 108 K HA 0.000 nan 4.320 nan 0.000 0.191 108 K C 0.000 176.580 176.600 -0.033 0.000 0.988 108 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 108 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 109 T N 1.663 116.201 114.554 -0.028 0.000 2.921 109 T HA 0.590 4.940 4.350 0.001 0.000 0.297 109 T C -1.358 173.325 174.700 -0.028 0.000 1.013 109 T CA -0.541 61.546 62.100 -0.022 0.000 0.990 109 T CB 0.822 69.698 68.868 0.013 0.000 1.023 109 T HN 0.478 nan 8.240 nan 0.000 0.447 110 L N 3.726 124.929 121.223 -0.033 0.000 2.490 110 L HA 0.282 4.622 4.340 0.001 0.000 0.274 110 L C 1.799 178.697 176.870 0.047 0.000 1.201 110 L CA 0.572 55.416 54.840 0.006 0.000 0.869 110 L CB 0.384 42.513 42.059 0.117 0.000 1.123 110 L HN 0.965 nan 8.230 nan 0.000 0.484 111 G N 1.888 110.701 108.800 0.021 0.000 2.511 111 G HA2 -0.105 3.856 3.960 0.001 0.000 0.217 111 G HA3 -0.105 3.856 3.960 0.001 0.000 0.217 111 G C 0.576 175.452 174.900 -0.040 0.000 1.133 111 G CA 0.492 45.589 45.100 -0.004 0.000 0.792 111 G HN 0.776 nan 8.290 nan 0.000 0.539 112 D N -1.024 119.326 120.400 -0.083 0.000 2.623 112 D HA 0.238 4.878 4.640 0.001 0.000 0.252 112 D C -0.676 175.293 176.300 -0.552 0.000 1.294 112 D CA -0.588 53.233 54.000 -0.298 0.000 0.824 112 D CB -0.301 40.266 40.800 -0.388 0.000 1.070 112 D HN 0.162 nan 8.370 nan 0.000 0.487 113 F N 0.876 120.840 119.950 0.024 0.000 2.574 113 F HA 0.652 5.180 4.527 0.001 0.000 0.313 113 F C -0.126 175.663 175.800 -0.018 0.000 1.130 113 F CA -0.955 57.061 58.000 0.027 0.000 0.936 113 F CB 2.330 41.421 39.000 0.153 0.000 1.219 113 F HN 0.022 nan 8.300 nan 0.000 0.445 114 A N 1.715 124.592 122.820 0.095 0.000 2.423 114 A HA 0.997 5.318 4.320 0.001 0.000 0.304 114 A C -1.545 176.103 177.584 0.106 0.000 1.104 114 A CA -0.701 51.390 52.037 0.090 0.000 0.757 114 A CB 1.627 20.672 19.000 0.076 0.000 1.313 114 A HN 1.122 nan 8.150 nan 0.000 0.423 115 A N 0.935 123.829 122.820 0.125 0.000 2.374 115 A HA 0.803 5.123 4.320 0.001 0.000 0.305 115 A C -0.687 176.907 177.584 0.018 0.000 1.053 115 A CA 0.008 52.085 52.037 0.068 0.000 0.726 115 A CB 0.915 19.924 19.000 0.015 0.000 1.229 115 A HN 1.279 nan 8.150 nan 0.000 0.431 116 E N 0.940 121.097 120.200 -0.071 0.000 2.429 116 E HA 0.467 4.818 4.350 0.001 0.000 0.280 116 E C -1.831 174.570 176.600 -0.330 0.000 1.068 116 E CA -0.863 55.422 56.400 -0.192 0.000 0.837 116 E CB 0.643 30.316 29.700 -0.045 0.000 1.357 116 E HN 0.490 nan 8.360 nan 0.000 0.455 117 Y N 0.831 121.052 120.300 -0.131 0.000 2.335 117 Y HA 0.439 4.990 4.550 0.001 0.000 0.331 117 Y C 0.850 176.617 175.900 -0.222 0.000 1.094 117 Y CA -0.150 57.860 58.100 -0.149 0.000 1.253 117 Y CB 1.305 39.703 38.460 -0.103 0.000 1.203 117 Y HN 0.638 nan 8.280 nan 0.000 0.508 118 A N 4.324 127.067 122.820 -0.129 0.000 2.573 118 A HA -0.034 4.286 4.320 0.001 0.000 0.250 118 A C 1.132 178.621 177.584 -0.158 0.000 1.049 118 A CA -0.168 51.715 52.037 -0.256 0.000 0.767 118 A CB 0.065 18.931 19.000 -0.222 0.000 0.965 118 A HN 0.976 nan 8.150 nan 0.000 0.514 119 K N 1.210 121.497 120.400 -0.188 0.000 2.439 119 K HA -0.023 4.297 4.320 0.001 0.000 0.197 119 K C 0.819 177.367 176.600 -0.087 0.000 1.041 119 K CA 1.139 57.363 56.287 -0.105 0.000 0.970 119 K CB -0.198 32.252 32.500 -0.084 0.000 0.773 119 K HN 0.930 nan 8.250 nan 0.000 0.479 120 S N -0.525 115.109 115.700 -0.109 0.000 2.815 120 S HA 0.093 4.564 4.470 0.001 0.000 0.296 120 S C -0.635 173.913 174.600 -0.086 0.000 1.224 120 S CA -0.841 57.311 58.200 -0.079 0.000 0.938 120 S CB 0.384 63.546 63.200 -0.063 0.000 1.285 120 S HN 0.196 nan 8.310 nan 0.000 0.549 121 N N 0.016 118.680 118.700 -0.061 0.000 2.200 121 N HA 0.109 4.849 4.740 0.001 0.000 0.224 121 N C 0.842 176.325 175.510 -0.045 0.000 1.179 121 N CA -0.454 52.565 53.050 -0.052 0.000 0.877 121 N CB 0.127 38.595 38.487 -0.032 0.000 1.072 121 N HN 0.705 nan 8.380 nan 0.000 0.519 122 R N 0.357 120.828 120.500 -0.049 0.000 2.280 122 R HA 0.115 4.455 4.340 0.001 0.000 0.195 122 R C 0.695 176.977 176.300 -0.029 0.000 0.935 122 R CA -0.040 56.041 56.100 -0.031 0.000 1.033 122 R CB -0.197 30.091 30.300 -0.021 0.000 0.964 122 R HN 0.165 nan 8.270 nan 0.000 0.489 123 S N 0.939 116.605 115.700 -0.057 0.000 2.603 123 S HA 0.280 4.751 4.470 0.001 0.000 0.268 123 S C -0.202 174.372 174.600 -0.044 0.000 1.317 123 S CA -0.327 57.849 58.200 -0.040 0.000 1.012 123 S CB 1.688 64.821 63.200 -0.111 0.000 0.926 123 S HN 0.106 nan 8.310 nan 0.000 0.539 124 T N 1.520 116.063 114.554 -0.018 0.000 2.824 124 T HA 0.346 4.696 4.350 0.001 0.000 0.282 124 T C -0.311 174.341 174.700 -0.081 0.000 0.993 124 T CA -0.543 61.532 62.100 -0.041 0.000 0.967 124 T CB 0.950 69.805 68.868 -0.021 0.000 0.960 124 T HN 0.943 nan 8.240 nan 0.000 0.441 125 C N 4.900 124.116 119.300 -0.140 0.000 2.651 125 C HA 0.195 4.656 4.460 0.001 0.000 0.410 125 C C 1.649 176.536 174.990 -0.173 0.000 1.372 125 C CA -0.423 58.467 59.018 -0.214 0.000 1.707 125 C CB -0.809 26.743 27.740 -0.313 0.000 2.501 125 C HN 0.768 nan 8.230 nan 0.000 0.598 126 K N 4.245 124.396 120.400 -0.416 0.000 2.504 126 K HA 0.053 4.374 4.320 0.001 0.000 0.195 126 K C 1.774 178.391 176.600 0.028 0.000 1.036 126 K CA 1.031 57.149 56.287 -0.282 0.000 0.984 126 K CB -0.491 31.760 32.500 -0.415 0.000 0.788 126 K HN 0.953 nan 8.250 nan 0.000 0.488 127 G N 1.448 110.381 108.800 0.221 0.000 2.662 127 G HA2 -0.227 3.733 3.960 0.001 0.000 0.215 127 G HA3 -0.227 3.733 3.960 0.001 0.000 0.215 127 G C 1.686 176.723 174.900 0.228 0.000 1.310 127 G CA 0.875 46.229 45.100 0.423 0.000 0.849 127 G HN 0.461 nan 8.290 nan 0.000 0.568 128 C N -0.954 118.489 119.300 0.238 0.000 2.522 128 C HA 0.341 4.801 4.460 0.001 0.000 0.271 128 C C 1.692 176.757 174.990 0.126 0.000 1.425 128 C CA 0.237 59.361 59.018 0.178 0.000 1.751 128 C CB -0.711 27.160 27.740 0.220 0.000 1.775 128 C HN 0.461 nan 8.230 nan 0.000 0.557 129 M N 0.058 119.717 119.600 0.099 0.000 2.856 129 M HA -0.161 4.320 4.480 0.001 0.000 0.189 129 M C -0.333 176.004 176.300 0.060 0.000 0.612 129 M CA 1.270 56.604 55.300 0.057 0.000 0.673 129 M CB -2.904 29.726 32.600 0.050 0.000 2.440 129 M HN 0.736 nan 8.290 nan 0.000 0.437 130 E N 0.202 120.462 120.200 0.101 0.000 2.204 130 E HA 0.463 4.813 4.350 0.001 0.000 0.276 130 E C 0.120 176.767 176.600 0.077 0.000 0.974 130 E CA -0.959 55.506 56.400 0.107 0.000 0.815 130 E CB 1.375 31.173 29.700 0.164 0.000 1.119 130 E HN 0.002 nan 8.360 nan 0.000 0.393 131 K N 2.019 122.447 120.400 0.046 0.000 2.524 131 K HA 0.032 4.353 4.320 0.001 0.000 0.279 131 K C -0.404 176.207 176.600 0.019 0.000 0.993 131 K CA 0.393 56.688 56.287 0.013 0.000 1.030 131 K CB 0.242 32.749 32.500 0.012 0.000 0.891 131 K HN 0.367 nan 8.250 nan 0.000 0.488 132 I N 3.579 124.119 120.570 -0.049 0.000 2.440 132 I HA 0.122 4.293 4.170 0.001 0.000 0.294 132 I C 0.520 176.615 176.117 -0.037 0.000 0.995 132 I CA -0.761 60.504 61.300 -0.058 0.000 1.306 132 I CB 1.359 39.251 38.000 -0.181 0.000 1.407 132 I HN 0.502 nan 8.210 nan 0.000 0.501 133 E N 4.542 124.741 120.200 -0.002 0.000 2.319 133 E HA 0.198 4.549 4.350 0.001 0.000 0.268 133 E C -0.352 176.227 176.600 -0.035 0.000 1.050 133 E CA -0.750 55.644 56.400 -0.009 0.000 0.878 133 E CB 1.024 30.732 29.700 0.014 0.000 1.066 133 E HN 0.345 nan 8.360 nan 0.000 0.406 134 K N 0.155 120.532 120.400 -0.039 0.000 2.484 134 K HA 0.083 4.403 4.320 0.001 0.000 0.280 134 K C 0.910 177.491 176.600 -0.031 0.000 1.013 134 K CA 1.175 57.433 56.287 -0.049 0.000 1.029 134 K CB -0.025 32.449 32.500 -0.044 0.000 0.902 134 K HN 0.661 nan 8.250 nan 0.000 0.481 135 G N 2.478 111.263 108.800 -0.025 0.000 2.268 135 G HA2 -0.298 3.662 3.960 0.001 0.000 0.240 135 G HA3 -0.298 3.662 3.960 0.001 0.000 0.240 135 G C -0.103 174.861 174.900 0.106 0.000 1.010 135 G CA 0.022 45.129 45.100 0.012 0.000 0.618 135 G HN 0.656 nan 8.290 nan 0.000 0.516 136 Q N 0.767 120.598 119.800 0.052 0.000 2.300 136 Q HA 0.405 4.746 4.340 0.001 0.000 0.280 136 Q C 0.717 176.739 176.000 0.038 0.000 1.033 136 Q CA -0.164 55.679 55.803 0.067 0.000 0.903 136 Q CB 1.505 30.270 28.738 0.045 0.000 1.195 136 Q HN 0.271 nan 8.270 nan 0.000 0.386 137 V N 4.797 124.733 119.914 0.036 0.000 2.539 137 V HA -0.102 4.018 4.120 0.001 0.000 0.300 137 V C 0.512 176.553 176.094 -0.089 0.000 1.019 137 V CA 0.810 63.035 62.300 -0.126 0.000 1.160 137 V CB -0.559 31.185 31.823 -0.131 0.000 0.901 137 V HN 0.730 nan 8.190 nan 0.000 0.481 138 R N 5.269 125.678 120.500 -0.151 0.000 2.837 138 R HA 0.866 5.207 4.340 0.001 0.000 0.271 138 R C -1.686 174.669 176.300 0.093 0.000 0.993 138 R CA -1.056 55.009 56.100 -0.059 0.000 0.931 138 R CB 1.797 31.964 30.300 -0.222 0.000 1.206 138 R HN 0.491 nan 8.270 nan 0.000 0.474 139 L N 1.316 122.665 121.223 0.209 0.000 2.354 139 L HA 0.593 4.934 4.340 0.001 0.000 0.269 139 L C -0.455 176.551 176.870 0.227 0.000 1.005 139 L CA -0.990 53.879 54.840 0.047 0.000 0.819 139 L CB 2.375 44.048 42.059 -0.643 0.000 1.311 139 L HN 1.000 nan 8.230 nan 0.000 0.423 140 S N 1.127 116.783 115.700 -0.072 0.000 2.536 140 S HA 0.513 4.983 4.470 0.001 0.000 0.287 140 S C -1.034 173.547 174.600 -0.032 0.000 1.101 140 S CA -0.916 57.080 58.200 -0.339 0.000 0.950 140 S CB 2.420 64.759 63.200 -1.435 0.000 1.056 140 S HN 0.614 nan 8.310 nan 0.000 0.481 141 K N 1.981 122.423 120.400 0.070 0.000 2.213 141 K HA 0.347 4.668 4.320 0.001 0.000 0.270 141 K C -0.796 175.660 176.600 -0.240 0.000 1.002 141 K CA -0.533 55.716 56.287 -0.064 0.000 0.868 141 K CB 0.683 33.261 32.500 0.130 0.000 1.093 141 K HN 0.671 nan 8.250 nan 0.000 0.454 142 K N 4.664 124.861 120.400 -0.339 0.000 2.249 142 K HA 0.285 4.606 4.320 0.001 0.000 0.280 142 K C -0.204 176.273 176.600 -0.205 0.000 1.033 142 K CA 0.086 56.214 56.287 -0.264 0.000 0.946 142 K CB 1.035 33.394 32.500 -0.235 0.000 1.005 142 K HN 0.495 nan 8.250 nan 0.000 0.469 143 M N 1.107 120.619 119.600 -0.146 0.000 2.664 143 M HA 0.346 4.827 4.480 0.001 0.000 0.279 143 M C -0.751 175.503 176.300 -0.077 0.000 1.275 143 M CA -1.186 54.054 55.300 -0.100 0.000 0.829 143 M CB 2.039 34.597 32.600 -0.071 0.000 1.727 143 M HN 0.190 nan 8.290 nan 0.000 0.459 144 V N 0.455 120.336 119.914 -0.055 0.000 2.997 144 V HA 0.372 4.493 4.120 0.001 0.000 0.311 144 V C -1.000 175.074 176.094 -0.033 0.000 1.066 144 V CA -0.101 62.174 62.300 -0.042 0.000 1.039 144 V CB 1.842 33.645 31.823 -0.033 0.000 1.081 144 V HN 0.774 nan 8.190 nan 0.000 0.467 145 D N 2.424 122.809 120.400 -0.026 0.000 2.481 145 D HA 0.433 5.074 4.640 0.001 0.000 0.246 145 D C -2.065 174.226 176.300 -0.014 0.000 1.109 145 D CA -2.054 51.934 54.000 -0.019 0.000 0.845 145 D CB 2.374 43.163 40.800 -0.018 0.000 1.160 145 D HN 0.111 nan 8.370 nan 0.000 0.534 146 P HA -0.076 nan 4.420 nan 0.000 0.223 146 P C 0.766 178.062 177.300 -0.007 0.000 1.144 146 P CA 0.819 63.913 63.100 -0.009 0.000 0.783 146 P CB 0.493 32.189 31.700 -0.007 0.000 0.771 147 E N -0.410 119.786 120.200 -0.007 0.000 2.230 147 E HA 0.003 4.353 4.350 0.001 0.000 0.192 147 E C 0.609 177.206 176.600 -0.006 0.000 0.987 147 E CA 0.919 57.316 56.400 -0.005 0.000 0.841 147 E CB 0.038 29.735 29.700 -0.004 0.000 0.783 147 E HN 0.283 nan 8.360 nan 0.000 0.481 148 K N 0.455 120.850 120.400 -0.008 0.000 3.202 148 K HA 0.238 4.558 4.320 0.001 0.000 0.206 148 K C -2.181 174.414 176.600 -0.009 0.000 1.142 148 K CA -1.602 54.681 56.287 -0.008 0.000 0.979 148 K CB 1.159 33.654 32.500 -0.008 0.000 0.863 148 K HN -0.102 nan 8.250 nan 0.000 0.479 149 P HA -0.269 nan 4.420 nan 0.000 0.217 149 P C 1.477 178.771 177.300 -0.010 0.000 1.151 149 P CA 1.437 64.531 63.100 -0.010 0.000 0.849 149 P CB 0.250 31.945 31.700 -0.008 0.000 0.787 150 Q N -0.289 119.507 119.800 -0.007 0.000 2.291 150 Q HA -0.119 4.221 4.340 0.001 0.000 0.206 150 Q C 1.875 177.871 176.000 -0.007 0.000 0.976 150 Q CA 1.437 57.236 55.803 -0.006 0.000 0.875 150 Q CB -1.345 27.390 28.738 -0.004 0.000 0.927 150 Q HN 0.336 nan 8.270 nan 0.000 0.450 151 L N -0.041 121.177 121.223 -0.008 0.000 2.341 151 L HA 0.126 4.466 4.340 0.001 0.000 0.214 151 L C 1.582 178.443 176.870 -0.014 0.000 1.115 151 L CA 0.531 55.366 54.840 -0.009 0.000 0.820 151 L CB -0.666 41.388 42.059 -0.009 0.000 0.944 151 L HN 0.476 nan 8.230 nan 0.000 0.452 152 G N 0.627 109.416 108.800 -0.018 0.000 2.523 152 G HA2 -0.306 3.655 3.960 0.001 0.000 0.271 152 G HA3 -0.306 3.655 3.960 0.001 0.000 0.271 152 G C 0.103 174.982 174.900 -0.035 0.000 1.146 152 G CA -0.220 44.866 45.100 -0.023 0.000 0.961 152 G HN 0.042 nan 8.290 nan 0.000 0.549 153 M N 0.971 120.545 119.600 -0.043 0.000 2.111 153 M HA 0.443 4.923 4.480 0.001 0.000 0.351 153 M C -0.250 176.003 176.300 -0.077 0.000 1.214 153 M CA -0.155 55.105 55.300 -0.066 0.000 1.120 153 M CB 0.601 33.155 32.600 -0.077 0.000 1.443 153 M HN 0.350 nan 8.290 nan 0.000 0.429 154 I N 2.736 123.256 120.570 -0.083 0.000 2.519 154 I HA 0.071 4.242 4.170 0.001 0.000 0.287 154 I C 0.642 176.649 176.117 -0.184 0.000 1.047 154 I CA -0.081 61.160 61.300 -0.098 0.000 1.381 154 I CB 0.363 38.319 38.000 -0.073 0.000 1.417 154 I HN 0.445 nan 8.210 nan 0.000 0.540 155 D N 5.722 125.963 120.400 -0.265 0.000 2.390 155 D HA 0.112 4.752 4.640 0.001 0.000 0.249 155 D C 0.131 176.077 176.300 -0.590 0.000 1.144 155 D CA 0.044 53.698 54.000 -0.577 0.000 0.880 155 D CB 0.830 41.047 40.800 -0.972 0.000 1.182 155 D HN 0.369 nan 8.370 nan 0.000 0.451 156 R N 2.630 122.816 120.500 -0.524 0.000 2.265 156 R HA 0.246 4.586 4.340 0.001 0.000 0.328 156 R C -0.960 175.080 176.300 -0.433 0.000 0.969 156 R CA -0.683 55.201 56.100 -0.359 0.000 0.832 156 R CB 0.727 30.954 30.300 -0.122 0.000 1.139 156 R HN 0.389 nan 8.270 nan 0.000 0.457 157 W N 3.852 125.022 121.300 -0.217 0.000 2.438 157 W HA 0.350 5.011 4.660 0.001 0.000 0.324 157 W C -0.593 175.691 176.519 -0.391 0.000 1.119 157 W CA -0.372 56.857 57.345 -0.193 0.000 1.221 157 W CB 1.007 30.374 29.460 -0.156 0.000 1.253 157 W HN 0.446 nan 8.180 nan 0.000 0.555 158 Y N 0.241 120.710 120.300 0.282 0.000 2.492 158 Y HA 0.233 4.783 4.550 0.001 0.000 0.346 158 Y C -0.003 175.952 175.900 0.091 0.000 0.997 158 Y CA -1.404 56.799 58.100 0.172 0.000 1.025 158 Y CB 1.348 40.007 38.460 0.331 0.000 1.263 158 Y HN 0.334 nan 8.280 nan 0.000 0.454 159 H N 3.990 123.237 119.070 0.294 0.000 3.094 159 H HA -0.053 4.504 4.556 0.001 0.000 0.320 159 H C -1.657 173.803 175.328 0.220 0.000 1.000 159 H CA -0.621 55.543 56.048 0.192 0.000 1.413 159 H CB 0.376 30.231 29.762 0.155 0.000 1.405 159 H HN 0.447 nan 8.280 nan 0.000 0.586 160 P HA -0.230 nan 4.420 nan 0.000 0.217 160 P C 1.632 179.064 177.300 0.220 0.000 1.151 160 P CA 1.832 65.034 63.100 0.170 0.000 0.849 160 P CB 0.106 31.858 31.700 0.086 0.000 0.787 161 G N -0.538 108.378 108.800 0.194 0.000 2.453 161 G HA2 -0.287 3.673 3.960 0.001 0.000 0.215 161 G HA3 -0.287 3.673 3.960 0.001 0.000 0.215 161 G C 1.565 176.559 174.900 0.156 0.000 1.201 161 G CA 1.170 46.354 45.100 0.139 0.000 0.784 161 G HN 0.244 nan 8.290 nan 0.000 0.545 162 C N -0.017 119.422 119.300 0.232 0.000 2.413 162 C HA -0.002 4.458 4.460 0.001 0.000 0.277 162 C C 2.404 177.454 174.990 0.099 0.000 1.265 162 C CA 0.524 59.676 59.018 0.223 0.000 1.752 162 C CB -1.500 26.483 27.740 0.404 0.000 1.998 162 C HN 0.413 nan 8.230 nan 0.000 0.489 163 F N 1.899 121.836 119.950 -0.022 0.000 2.025 163 F HA -0.232 4.295 4.527 0.001 0.000 0.297 163 F C 2.459 178.128 175.800 -0.219 0.000 1.132 163 F CA 2.211 60.050 58.000 -0.267 0.000 1.191 163 F CB -0.553 38.374 39.000 -0.121 0.000 0.963 163 F HN 0.006 nan 8.300 nan 0.000 0.481 164 V N 0.976 120.892 119.914 0.004 0.000 2.370 164 V HA -0.396 3.725 4.120 0.001 0.000 0.252 164 V C 2.266 178.290 176.094 -0.116 0.000 1.068 164 V CA 2.437 64.699 62.300 -0.064 0.000 1.061 164 V CB -0.735 31.123 31.823 0.058 0.000 0.656 164 V HN 0.373 nan 8.190 nan 0.000 0.455 165 K N 0.102 120.456 120.400 -0.078 0.000 2.160 165 K HA -0.164 4.156 4.320 0.001 0.000 0.206 165 K C 1.220 177.742 176.600 -0.129 0.000 1.047 165 K CA 1.497 57.742 56.287 -0.071 0.000 0.930 165 K CB -0.223 32.262 32.500 -0.026 0.000 0.720 165 K HN 0.490 nan 8.250 nan 0.000 0.450 166 N N 0.763 119.315 118.700 -0.247 0.000 2.273 166 N HA 0.066 4.807 4.740 0.001 0.000 0.231 166 N C 0.648 175.958 175.510 -0.333 0.000 1.134 166 N CA -0.012 52.872 53.050 -0.277 0.000 0.856 166 N CB 0.610 38.899 38.487 -0.329 0.000 1.068 166 N HN 0.209 nan 8.380 nan 0.000 0.510 167 R N 1.592 121.903 120.500 -0.315 0.000 2.162 167 R HA -0.265 4.075 4.340 0.001 0.000 0.245 167 R C 2.000 178.219 176.300 -0.134 0.000 1.129 167 R CA 1.824 57.779 56.100 -0.240 0.000 0.940 167 R CB -0.737 29.508 30.300 -0.091 0.000 0.875 167 R HN 0.230 nan 8.270 nan 0.000 0.437 168 E N 1.948 122.086 120.200 -0.104 0.000 2.021 168 E HA -0.291 4.059 4.350 0.001 0.000 0.200 168 E C 1.926 178.499 176.600 -0.045 0.000 1.015 168 E CA 2.035 58.394 56.400 -0.067 0.000 0.824 168 E CB -0.742 28.922 29.700 -0.060 0.000 0.762 168 E HN 0.452 nan 8.360 nan 0.000 0.454 169 E N 0.803 120.968 120.200 -0.058 0.000 2.171 169 E HA -0.104 4.246 4.350 0.001 0.000 0.197 169 E C 2.053 178.653 176.600 -0.001 0.000 0.997 169 E CA 1.283 57.666 56.400 -0.029 0.000 0.810 169 E CB -0.287 29.391 29.700 -0.037 0.000 0.738 169 E HN 0.460 nan 8.360 nan 0.000 0.467 170 L N -1.354 119.854 121.223 -0.026 0.000 2.611 170 L HA 0.302 4.643 4.340 0.001 0.000 0.229 170 L C 1.275 178.308 176.870 0.271 0.000 1.137 170 L CA 0.170 55.064 54.840 0.090 0.000 0.901 170 L CB -0.289 41.768 42.059 -0.004 0.000 1.098 170 L HN 0.284 nan 8.230 nan 0.000 0.456 171 G N 0.961 109.859 108.800 0.164 0.000 2.273 171 G HA2 -0.349 3.612 3.960 0.001 0.000 0.280 171 G HA3 -0.349 3.612 3.960 0.001 0.000 0.280 171 G C -0.001 175.062 174.900 0.273 0.000 1.047 171 G CA -0.113 45.109 45.100 0.205 0.000 0.869 171 G HN 0.366 nan 8.290 nan 0.000 0.502 172 F N 3.208 123.118 119.950 -0.067 0.000 2.384 172 F HA 0.450 4.978 4.527 0.001 0.000 0.359 172 F C 1.262 176.922 175.800 -0.232 0.000 1.143 172 F CA -1.291 56.598 58.000 -0.184 0.000 1.216 172 F CB 0.284 39.057 39.000 -0.379 0.000 1.512 172 F HN 0.102 nan 8.300 nan 0.000 0.573 173 R N 4.476 124.536 120.500 -0.732 0.000 2.758 173 R HA 0.010 4.350 4.340 0.001 0.000 0.263 173 R C -1.793 174.095 176.300 -0.687 0.000 1.010 173 R CA -1.277 54.358 56.100 -0.775 0.000 1.114 173 R CB -0.444 29.220 30.300 -1.060 0.000 0.985 173 R HN 0.317 nan 8.270 nan 0.000 0.439 174 P HA -0.146 nan 4.420 nan 0.000 0.215 174 P C 0.646 177.794 177.300 -0.252 0.000 1.153 174 P CA 1.260 64.220 63.100 -0.233 0.000 0.853 174 P CB 0.144 31.747 31.700 -0.161 0.000 0.788 175 E N -1.345 118.656 120.200 -0.333 0.000 2.108 175 E HA -0.223 4.128 4.350 0.001 0.000 0.203 175 E C 0.215 176.724 176.600 -0.153 0.000 1.022 175 E CA 1.012 57.263 56.400 -0.248 0.000 0.823 175 E CB -1.087 28.433 29.700 -0.300 0.000 0.744 175 E HN 0.290 nan 8.360 nan 0.000 0.456 176 Y N 1.437 121.519 120.300 -0.363 0.000 2.729 176 Y HA 0.056 4.606 4.550 0.001 0.000 0.331 176 Y C 0.778 176.546 175.900 -0.220 0.000 1.208 176 Y CA -0.682 57.145 58.100 -0.455 0.000 1.521 176 Y CB -0.018 37.745 38.460 -1.162 0.000 1.233 176 Y HN -0.134 nan 8.280 nan 0.000 0.539 177 S N 1.987 117.707 115.700 0.034 0.000 2.601 177 S HA 0.487 4.957 4.470 0.001 0.000 0.271 177 S C 1.178 175.794 174.600 0.026 0.000 1.305 177 S CA -0.212 57.994 58.200 0.010 0.000 1.022 177 S CB 0.822 63.981 63.200 -0.067 0.000 0.940 177 S HN 0.797 nan 8.310 nan 0.000 0.525 178 A N 2.821 125.633 122.820 -0.013 0.000 2.178 178 A HA -0.009 4.311 4.320 0.001 0.000 0.218 178 A C 2.110 179.314 177.584 -0.633 0.000 1.157 178 A CA 1.583 53.562 52.037 -0.097 0.000 0.689 178 A CB -0.957 18.047 19.000 0.007 0.000 0.787 178 A HN 1.104 nan 8.150 nan 0.000 0.465 179 S N -0.672 114.570 115.700 -0.764 0.000 2.515 179 S HA -0.118 4.353 4.470 0.001 0.000 0.231 179 S C 1.419 175.707 174.600 -0.520 0.000 0.987 179 S CA 0.968 58.491 58.200 -1.129 0.000 0.936 179 S CB -0.284 62.572 63.200 -0.574 0.000 0.766 179 S HN 0.733 nan 8.310 nan 0.000 0.528 180 Q N 0.366 120.003 119.800 -0.271 0.000 2.319 180 Q HA 0.342 4.683 4.340 0.001 0.000 0.202 180 Q C -0.137 175.852 176.000 -0.020 0.000 0.896 180 Q CA -0.141 55.590 55.803 -0.121 0.000 0.942 180 Q CB 0.096 28.749 28.738 -0.142 0.000 1.083 180 Q HN 0.519 nan 8.270 nan 0.000 0.510 181 L N 2.453 123.683 121.223 0.011 0.000 2.462 181 L HA 0.064 4.404 4.340 0.001 0.000 0.272 181 L C 0.563 177.527 176.870 0.156 0.000 1.166 181 L CA 0.043 54.957 54.840 0.122 0.000 0.880 181 L CB 0.185 42.323 42.059 0.132 0.000 1.142 181 L HN 0.085 nan 8.230 nan 0.000 0.473 182 K N 3.132 123.614 120.400 0.137 0.000 2.466 182 K HA 0.015 4.335 4.320 0.001 0.000 0.278 182 K C 0.947 177.624 176.600 0.129 0.000 1.048 182 K CA 0.871 57.227 56.287 0.114 0.000 1.088 182 K CB 0.170 32.722 32.500 0.087 0.000 0.884 182 K HN 0.877 nan 8.250 nan 0.000 0.478 183 G N 4.617 113.492 108.800 0.125 0.000 2.221 183 G HA2 -0.299 3.662 3.960 0.001 0.000 0.265 183 G HA3 -0.299 3.662 3.960 0.001 0.000 0.265 183 G C 0.161 175.127 174.900 0.110 0.000 1.041 183 G CA 0.369 45.532 45.100 0.105 0.000 0.807 183 G HN 0.799 nan 8.290 nan 0.000 0.502 184 F N 1.824 121.780 119.950 0.010 0.000 2.206 184 F HA -0.010 4.517 4.527 0.001 0.000 0.298 184 F C 2.439 178.242 175.800 0.004 0.000 1.090 184 F CA 1.953 59.950 58.000 -0.005 0.000 1.323 184 F CB -0.155 38.849 39.000 0.007 0.000 1.028 184 F HN 0.443 nan 8.300 nan 0.000 0.492 185 S N 0.256 116.017 115.700 0.102 0.000 2.595 185 S HA -0.027 4.443 4.470 0.001 0.000 0.235 185 S C 1.269 175.834 174.600 -0.058 0.000 0.974 185 S CA 0.720 58.930 58.200 0.017 0.000 0.942 185 S CB -1.038 62.235 63.200 0.122 0.000 0.766 185 S HN 0.524 nan 8.310 nan 0.000 0.536 186 L N 0.111 121.288 121.223 -0.076 0.000 2.728 186 L HA 0.454 4.795 4.340 0.001 0.000 0.238 186 L C -0.063 176.804 176.870 -0.006 0.000 1.143 186 L CA -0.193 54.634 54.840 -0.022 0.000 0.937 186 L CB -0.096 41.977 42.059 0.023 0.000 1.225 186 L HN 0.232 nan 8.230 nan 0.000 0.507 187 L N 0.380 121.526 121.223 -0.129 0.000 2.379 187 L HA 0.569 4.910 4.340 0.001 0.000 0.269 187 L C 0.921 177.786 176.870 -0.008 0.000 1.084 187 L CA -0.545 54.261 54.840 -0.058 0.000 0.802 187 L CB 0.957 42.817 42.059 -0.331 0.000 1.175 187 L HN -0.024 nan 8.230 nan 0.000 0.448 188 A N 1.011 123.923 122.820 0.153 0.000 2.586 188 A HA 0.075 4.396 4.320 0.001 0.000 0.231 188 A C 1.255 178.833 177.584 -0.010 0.000 1.055 188 A CA 0.275 52.350 52.037 0.063 0.000 0.756 188 A CB -0.095 18.963 19.000 0.096 0.000 0.988 188 A HN 0.902 nan 8.150 nan 0.000 0.509 189 T N 1.113 115.658 114.554 -0.015 0.000 2.788 189 T HA -0.178 4.173 4.350 0.001 0.000 0.268 189 T C 1.698 176.395 174.700 -0.004 0.000 1.044 189 T CA 1.942 64.030 62.100 -0.020 0.000 1.139 189 T CB -0.336 68.530 68.868 -0.003 0.000 0.867 189 T HN 0.943 nan 8.240 nan 0.000 0.454 190 E N 1.769 121.975 120.200 0.009 0.000 2.051 190 E HA -0.205 4.146 4.350 0.001 0.000 0.192 190 E C 1.643 178.255 176.600 0.020 0.000 0.991 190 E CA 1.512 57.923 56.400 0.019 0.000 0.799 190 E CB -0.317 29.397 29.700 0.022 0.000 0.748 190 E HN 0.311 nan 8.360 nan 0.000 0.449 191 D N 1.234 121.645 120.400 0.018 0.000 2.117 191 D HA -0.112 4.529 4.640 0.001 0.000 0.198 191 D C 1.882 178.159 176.300 -0.039 0.000 0.982 191 D CA 1.143 55.143 54.000 0.001 0.000 0.828 191 D CB -0.076 40.732 40.800 0.015 0.000 0.967 191 D HN 0.269 nan 8.370 nan 0.000 0.464 192 K N 0.712 121.048 120.400 -0.107 0.000 2.044 192 K HA -0.202 4.118 4.320 0.001 0.000 0.210 192 K C 2.071 178.732 176.600 0.101 0.000 1.049 192 K CA 1.028 57.227 56.287 -0.147 0.000 0.927 192 K CB -0.077 32.253 32.500 -0.283 0.000 0.713 192 K HN -0.011 nan 8.250 nan 0.000 0.443 193 E N 0.832 121.074 120.200 0.070 0.000 2.023 193 E HA -0.156 4.195 4.350 0.001 0.000 0.196 193 E C 1.961 178.615 176.600 0.089 0.000 1.003 193 E CA 1.617 58.071 56.400 0.090 0.000 0.809 193 E CB -0.414 29.321 29.700 0.058 0.000 0.755 193 E HN 0.317 nan 8.360 nan 0.000 0.449 194 A N 0.312 123.171 122.820 0.065 0.000 1.958 194 A HA -0.232 4.089 4.320 0.001 0.000 0.221 194 A C 2.288 179.918 177.584 0.077 0.000 1.178 194 A CA 1.748 53.821 52.037 0.060 0.000 0.642 194 A CB -0.824 18.203 19.000 0.045 0.000 0.816 194 A HN 0.278 nan 8.150 nan 0.000 0.453 195 L N -1.191 120.095 121.223 0.104 0.000 2.023 195 L HA -0.174 4.167 4.340 0.001 0.000 0.205 195 L C 2.524 179.473 176.870 0.132 0.000 1.073 195 L CA 1.780 56.696 54.840 0.128 0.000 0.745 195 L CB -0.548 41.628 42.059 0.196 0.000 0.900 195 L HN 0.276 nan 8.230 nan 0.000 0.435 196 K N 0.217 120.715 120.400 0.162 0.000 2.144 196 K HA -0.293 4.027 4.320 0.001 0.000 0.209 196 K C 2.150 178.797 176.600 0.079 0.000 1.047 196 K CA 1.800 58.152 56.287 0.109 0.000 0.927 196 K CB -0.181 32.391 32.500 0.120 0.000 0.716 196 K HN 0.012 nan 8.250 nan 0.000 0.454 197 K N 1.761 122.208 120.400 0.077 0.000 2.002 197 K HA -0.191 4.129 4.320 0.001 0.000 0.209 197 K C 1.815 178.450 176.600 0.059 0.000 1.048 197 K CA 1.946 58.268 56.287 0.059 0.000 0.930 197 K CB -0.257 32.274 32.500 0.052 0.000 0.714 197 K HN 0.356 nan 8.250 nan 0.000 0.438 198 Q N 0.061 119.902 119.800 0.069 0.000 2.444 198 Q HA 0.098 4.438 4.340 0.001 0.000 0.206 198 Q C -0.429 175.625 176.000 0.091 0.000 0.948 198 Q CA 0.347 56.193 55.803 0.071 0.000 0.946 198 Q CB 0.088 28.869 28.738 0.072 0.000 1.027 198 Q HN 0.217 nan 8.270 nan 0.000 0.513 199 L N 1.421 122.704 121.223 0.099 0.000 2.628 199 L HA 0.484 4.825 4.340 0.001 0.000 0.258 199 L C -2.863 174.069 176.870 0.104 0.000 1.027 199 L CA -1.423 53.501 54.840 0.140 0.000 0.910 199 L CB 2.095 44.278 42.059 0.206 0.000 1.157 199 L HN 0.052 nan 8.230 nan 0.000 0.452 200 P HA 0.000 nan 4.420 nan 0.000 0.216 200 P CA 0.000 63.120 63.100 0.033 0.000 0.800 200 P CB 0.000 31.713 31.700 0.022 0.000 0.726