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 2hs2_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKLIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.314 177.300 0.023 0.000 1.155 101 P CA 0.000 63.123 63.100 0.038 0.000 0.800 101 P CB 0.000 31.726 31.700 0.043 0.000 0.726 102 Q N 0.749 120.566 119.800 0.027 0.000 2.368 102 Q HA 0.625 4.969 4.340 0.006 0.000 0.263 102 Q C -1.013 175.006 176.000 0.032 0.000 1.009 102 Q CA -0.462 55.356 55.803 0.026 0.000 0.818 102 Q CB 0.586 29.341 28.738 0.030 0.000 1.239 102 Q HN 0.330 nan 8.270 nan 0.000 0.464 103 I N 4.182 124.766 120.570 0.024 0.000 2.330 103 I HA 0.254 4.427 4.170 0.006 0.000 0.289 103 I C 0.601 176.727 176.117 0.015 0.000 1.001 103 I CA -0.649 60.666 61.300 0.026 0.000 1.193 103 I CB 1.538 39.548 38.000 0.017 0.000 1.345 103 I HN 0.645 nan 8.210 nan 0.000 0.461 104 T N 3.756 118.333 114.554 0.039 0.000 2.788 104 T HA 0.452 4.805 4.350 0.006 0.000 0.287 104 T C 0.385 175.046 174.700 -0.064 0.000 1.007 104 T CA -0.537 61.562 62.100 -0.001 0.000 1.005 104 T CB 1.282 70.233 68.868 0.138 0.000 1.012 104 T HN 0.483 nan 8.240 nan 0.000 0.530 105 L N -0.048 121.017 121.223 -0.263 0.000 3.202 105 L HA 0.338 4.682 4.340 0.006 0.000 0.278 105 L C 0.754 177.458 176.870 -0.276 0.000 1.268 105 L CA -0.565 54.128 54.840 -0.245 0.000 1.034 105 L CB -0.121 41.780 42.059 -0.263 0.000 1.407 105 L HN 0.776 nan 8.230 nan 0.000 0.581 106 W N 1.510 122.806 121.300 -0.007 0.000 2.519 106 W HA -0.026 4.638 4.660 0.006 0.000 0.266 106 W C 1.253 177.768 176.519 -0.007 0.000 1.253 106 W CA 0.105 57.446 57.345 -0.008 0.000 1.274 106 W CB 0.185 29.642 29.460 -0.005 0.000 1.114 106 W HN 0.110 nan 8.180 nan 0.000 0.596 107 K N -0.267 120.236 120.400 0.170 0.000 2.433 107 K HA 0.547 4.870 4.320 0.006 0.000 0.252 107 K C -0.254 176.372 176.600 0.043 0.000 1.015 107 K CA -1.094 55.251 56.287 0.097 0.000 0.860 107 K CB 0.979 33.534 32.500 0.092 0.000 1.359 107 K HN -0.276 nan 8.250 nan 0.000 0.452 108 R N 1.293 121.809 120.500 0.028 0.000 2.538 108 R HA 0.062 4.405 4.340 0.006 0.000 0.282 108 R C -1.916 174.391 176.300 0.011 0.000 1.009 108 R CA -1.125 54.981 56.100 0.009 0.000 1.063 108 R CB -0.090 30.214 30.300 0.007 0.000 0.945 108 R HN 0.469 nan 8.270 nan 0.000 0.414 109 P HA 0.094 nan 4.420 nan 0.000 0.238 109 P C -0.727 176.577 177.300 0.007 0.000 1.794 109 P CA 0.138 63.241 63.100 0.005 0.000 1.088 109 P CB 0.168 31.865 31.700 -0.006 0.000 1.923 110 L N 3.206 124.436 121.223 0.012 0.000 2.334 110 L HA 0.552 4.896 4.340 0.006 0.000 0.277 110 L C 0.796 177.676 176.870 0.016 0.000 1.075 110 L CA -0.860 53.987 54.840 0.012 0.000 0.804 110 L CB 1.680 43.746 42.059 0.011 0.000 1.174 110 L HN 0.128 nan 8.230 nan 0.000 0.438 111 V N -1.099 118.825 119.914 0.016 0.000 3.078 111 V HA 0.543 4.667 4.120 0.006 0.000 0.311 111 V C -0.083 176.022 176.094 0.017 0.000 1.138 111 V CA -0.712 61.600 62.300 0.021 0.000 1.007 111 V CB 1.781 33.622 31.823 0.029 0.000 1.045 111 V HN 0.649 nan 8.190 nan 0.000 0.432 112 T N 4.658 119.222 114.554 0.018 0.000 2.870 112 T HA 0.571 4.925 4.350 0.006 0.000 0.300 112 T C 0.064 174.773 174.700 0.014 0.000 0.989 112 T CA 0.476 62.583 62.100 0.012 0.000 1.139 112 T CB 0.033 68.906 68.868 0.008 0.000 0.920 112 T HN 0.962 nan 8.240 nan 0.000 0.537 113 I N -0.246 120.329 120.570 0.008 0.000 2.846 113 I HA 0.750 4.924 4.170 0.006 0.000 0.307 113 I C -0.628 175.489 176.117 0.000 0.000 1.053 113 I CA -1.247 60.057 61.300 0.008 0.000 1.050 113 I CB 2.250 40.254 38.000 0.007 0.000 1.239 113 I HN 0.332 nan 8.210 nan 0.000 0.439 114 K N 5.277 125.677 120.400 -0.001 0.000 2.463 114 K HA 0.671 4.995 4.320 0.006 0.000 0.255 114 K C -1.899 174.696 176.600 -0.010 0.000 0.942 114 K CA -0.666 55.617 56.287 -0.007 0.000 0.814 114 K CB 2.145 34.640 32.500 -0.008 0.000 1.122 114 K HN 0.833 nan 8.250 nan 0.000 0.425 115 I N 2.304 122.864 120.570 -0.017 0.000 2.656 115 I HA 0.328 4.502 4.170 0.006 0.000 0.292 115 I C 0.500 176.596 176.117 -0.035 0.000 1.144 115 I CA 0.099 61.383 61.300 -0.026 0.000 1.038 115 I CB 1.861 39.843 38.000 -0.031 0.000 1.244 115 I HN 0.880 nan 8.210 nan 0.000 0.420 116 G N 4.395 113.171 108.800 -0.040 0.000 2.212 116 G HA2 -0.180 3.784 3.960 0.006 0.000 0.267 116 G HA3 -0.180 3.784 3.960 0.006 0.000 0.267 116 G C 1.056 175.937 174.900 -0.030 0.000 1.002 116 G CA 0.574 45.648 45.100 -0.044 0.000 0.729 116 G HN 2.109 nan 8.290 nan 0.000 0.517 117 G N -2.484 106.302 108.800 -0.022 0.000 2.157 117 G HA2 -0.168 3.796 3.960 0.006 0.000 0.248 117 G HA3 -0.168 3.796 3.960 0.006 0.000 0.248 117 G C 0.075 174.965 174.900 -0.016 0.000 0.979 117 G CA 0.871 45.961 45.100 -0.016 0.000 0.650 117 G HN 1.087 nan 8.290 nan 0.000 0.529 118 Q N -0.143 119.645 119.800 -0.020 0.000 2.312 118 Q HA 0.596 4.940 4.340 0.006 0.000 0.263 118 Q C 0.400 176.391 176.000 -0.015 0.000 0.995 118 Q CA -0.580 55.213 55.803 -0.018 0.000 0.853 118 Q CB 1.782 30.506 28.738 -0.022 0.000 1.300 118 Q HN 0.408 nan 8.270 nan 0.000 0.448 119 L N 2.786 124.002 121.223 -0.012 0.000 2.319 119 L HA 0.349 4.693 4.340 0.006 0.000 0.280 119 L C 0.465 177.329 176.870 -0.009 0.000 1.099 119 L CA 0.240 55.074 54.840 -0.009 0.000 0.828 119 L CB 0.419 42.473 42.059 -0.008 0.000 1.150 119 L HN 0.369 nan 8.230 nan 0.000 0.442 120 K N 2.757 123.152 120.400 -0.008 0.000 2.283 120 K HA 0.557 4.881 4.320 0.006 0.000 0.257 120 K C -1.171 175.427 176.600 -0.003 0.000 1.066 120 K CA -0.925 55.358 56.287 -0.008 0.000 0.891 120 K CB 2.419 34.912 32.500 -0.012 0.000 1.438 120 K HN 0.565 nan 8.250 nan 0.000 0.464 121 E N -0.108 120.091 120.200 -0.002 0.000 2.343 121 E HA 0.781 5.135 4.350 0.006 0.000 0.270 121 E C -1.570 175.031 176.600 0.000 0.000 0.895 121 E CA -1.262 55.139 56.400 0.001 0.000 0.767 121 E CB 2.262 31.964 29.700 0.003 0.000 1.248 121 E HN 0.557 nan 8.360 nan 0.000 0.440 122 A N 1.730 124.552 122.820 0.003 0.000 2.594 122 A HA 0.507 4.830 4.320 0.006 0.000 0.295 122 A C -1.726 175.860 177.584 0.003 0.000 1.071 122 A CA -0.847 51.191 52.037 0.002 0.000 0.685 122 A CB 1.597 20.598 19.000 0.002 0.000 1.285 122 A HN 0.523 nan 8.150 nan 0.000 0.405 123 L N 1.650 122.873 121.223 0.000 0.000 2.290 123 L HA 0.490 4.834 4.340 0.006 0.000 0.284 123 L C -0.578 176.290 176.870 -0.002 0.000 1.078 123 L CA -0.107 54.732 54.840 -0.002 0.000 0.815 123 L CB 0.395 42.451 42.059 -0.005 0.000 1.162 123 L HN 0.563 nan 8.230 nan 0.000 0.435 124 L N 5.215 126.437 121.223 -0.002 0.000 2.407 124 L HA 0.254 4.597 4.340 0.006 0.000 0.282 124 L C -0.419 176.445 176.870 -0.010 0.000 1.110 124 L CA -0.035 54.803 54.840 -0.004 0.000 0.863 124 L CB 0.251 42.309 42.059 -0.003 0.000 1.207 124 L HN 0.594 nan 8.230 nan 0.000 0.454 125 D N 1.944 122.338 120.400 -0.010 0.000 2.446 125 D HA 0.102 4.745 4.640 0.006 0.000 0.251 125 D C 1.202 177.494 176.300 -0.013 0.000 1.137 125 D CA -0.389 53.603 54.000 -0.014 0.000 0.890 125 D CB 1.440 42.232 40.800 -0.014 0.000 1.071 125 D HN 0.564 nan 8.370 nan 0.000 0.528 126 T N -0.270 114.275 114.554 -0.015 0.000 3.007 126 T HA -0.001 4.353 4.350 0.006 0.000 0.270 126 T C 1.734 176.427 174.700 -0.013 0.000 1.107 126 T CA 0.759 62.852 62.100 -0.011 0.000 1.118 126 T CB 0.030 68.892 68.868 -0.010 0.000 0.889 126 T HN 0.296 nan 8.240 nan 0.000 0.506 127 G N 0.710 109.499 108.800 -0.018 0.000 2.813 127 G HA2 0.464 4.428 3.960 0.006 0.000 0.209 127 G HA3 0.464 4.428 3.960 0.006 0.000 0.209 127 G C 0.483 175.372 174.900 -0.019 0.000 1.150 127 G CA 0.053 45.141 45.100 -0.021 0.000 0.785 127 G HN 0.825 nan 8.290 nan 0.000 0.535 128 A N 0.463 123.273 122.820 -0.015 0.000 2.260 128 A HA 0.530 4.853 4.320 0.006 0.000 0.314 128 A C 0.663 178.244 177.584 -0.005 0.000 1.257 128 A CA -0.478 51.551 52.037 -0.013 0.000 0.871 128 A CB 0.837 19.830 19.000 -0.011 0.000 1.166 128 A HN 0.038 nan 8.150 nan 0.000 0.522 129 D N 0.900 121.299 120.400 -0.002 0.000 2.144 129 D HA -0.035 4.609 4.640 0.006 0.000 0.200 129 D C -0.047 176.259 176.300 0.010 0.000 0.978 129 D CA 1.597 55.600 54.000 0.005 0.000 0.833 129 D CB 0.290 41.095 40.800 0.008 0.000 0.961 129 D HN 0.609 nan 8.370 nan 0.000 0.470 130 D N -0.739 119.668 120.400 0.012 0.000 2.547 130 D HA 0.212 4.855 4.640 0.006 0.000 0.231 130 D C -0.518 175.792 176.300 0.017 0.000 1.099 130 D CA -0.336 53.676 54.000 0.019 0.000 0.901 130 D CB 2.075 42.892 40.800 0.028 0.000 1.478 130 D HN -0.248 nan 8.370 nan 0.000 0.471 131 T N 0.750 115.317 114.554 0.022 0.000 2.851 131 T HA 0.390 4.743 4.350 0.006 0.000 0.298 131 T C 0.014 174.729 174.700 0.024 0.000 0.977 131 T CA -0.274 61.838 62.100 0.020 0.000 1.126 131 T CB 0.660 69.541 68.868 0.022 0.000 0.916 131 T HN 0.046 nan 8.240 nan 0.000 0.529 132 V N 5.273 125.196 119.914 0.015 0.000 2.623 132 V HA 0.523 4.647 4.120 0.006 0.000 0.304 132 V C -0.635 175.462 176.094 0.005 0.000 1.054 132 V CA -0.953 61.356 62.300 0.015 0.000 0.882 132 V CB 1.781 33.610 31.823 0.009 0.000 1.002 132 V HN 0.698 nan 8.190 nan 0.000 0.424 133 I N 2.114 122.686 120.570 0.004 0.000 2.740 133 I HA 0.504 4.677 4.170 0.006 0.000 0.303 133 I C 0.479 176.588 176.117 -0.014 0.000 1.044 133 I CA -0.834 60.461 61.300 -0.008 0.000 1.064 133 I CB 2.235 40.226 38.000 -0.016 0.000 1.249 133 I HN 0.687 nan 8.210 nan 0.000 0.433 134 E N 1.439 121.628 120.200 -0.019 0.000 2.422 134 E HA -0.009 4.345 4.350 0.006 0.000 0.260 134 E C -0.182 176.398 176.600 -0.032 0.000 1.108 134 E CA -0.212 56.174 56.400 -0.022 0.000 0.943 134 E CB 0.502 30.190 29.700 -0.020 0.000 0.961 134 E HN 0.411 nan 8.360 nan 0.000 0.443 135 E N 2.528 122.707 120.200 -0.034 0.000 2.765 135 E HA -0.061 4.292 4.350 0.006 0.000 0.256 135 E C -0.678 175.891 176.600 -0.051 0.000 0.935 135 E CA 0.906 57.279 56.400 -0.045 0.000 0.954 135 E CB 0.037 29.712 29.700 -0.041 0.000 0.908 135 E HN 0.437 nan 8.360 nan 0.000 0.500 136 M N 1.311 120.870 119.600 -0.070 0.000 2.833 136 M HA 0.436 4.919 4.480 0.006 0.000 0.270 136 M C -1.240 174.992 176.300 -0.113 0.000 1.209 136 M CA -0.869 54.383 55.300 -0.080 0.000 0.826 136 M CB 1.595 34.145 32.600 -0.084 0.000 1.657 136 M HN 0.138 nan 8.290 nan 0.000 0.492 137 S N 1.797 117.437 115.700 -0.100 0.000 2.513 137 S HA 0.761 5.234 4.470 0.006 0.000 0.276 137 S C -0.638 173.847 174.600 -0.192 0.000 1.254 137 S CA -0.637 57.498 58.200 -0.108 0.000 1.053 137 S CB 0.348 63.521 63.200 -0.045 0.000 0.958 137 S HN 0.487 nan 8.310 nan 0.000 0.491 138 L N 3.826 124.856 121.223 -0.323 0.000 2.371 138 L HA 0.588 4.931 4.340 0.006 0.000 0.262 138 L C -2.159 174.609 176.870 -0.170 0.000 1.006 138 L CA -2.259 52.339 54.840 -0.404 0.000 0.818 138 L CB 2.033 43.559 42.059 -0.888 0.000 1.354 138 L HN 0.416 nan 8.230 nan 0.000 0.415 139 P HA 0.419 nan 4.420 nan 0.000 0.276 139 P C -0.039 177.394 177.300 0.221 0.000 1.244 139 P CA 0.197 63.347 63.100 0.085 0.000 0.801 139 P CB 1.165 32.895 31.700 0.050 0.000 1.006 140 G N 0.838 109.761 108.800 0.205 0.000 2.728 140 G HA2 -0.153 3.810 3.960 0.006 0.000 0.294 140 G HA3 -0.153 3.810 3.960 0.006 0.000 0.294 140 G C -0.813 174.223 174.900 0.227 0.000 1.342 140 G CA -0.823 44.394 45.100 0.194 0.000 0.866 140 G HN 0.719 nan 8.290 nan 0.000 0.534 141 R N 0.061 120.616 120.500 0.091 0.000 2.441 141 R HA 0.487 4.831 4.340 0.006 0.000 0.284 141 R C 0.561 176.798 176.300 -0.106 0.000 1.070 141 R CA 0.029 56.092 56.100 -0.062 0.000 1.047 141 R CB 0.728 30.948 30.300 -0.134 0.000 1.016 141 R HN 0.664 nan 8.270 nan 0.000 0.477 142 W N 1.459 122.584 121.300 -0.291 0.000 2.736 142 W HA 0.565 5.228 4.660 0.005 0.000 0.355 142 W C -1.132 175.227 176.519 -0.268 0.000 1.102 142 W CA -1.102 55.931 57.345 -0.520 0.000 1.164 142 W CB 0.661 29.495 29.460 -1.043 0.000 1.422 142 W HN 0.276 nan 8.180 nan 0.000 0.572 143 K N 2.310 122.770 120.400 0.100 0.000 2.316 143 K HA 0.396 4.720 4.320 0.006 0.000 0.251 143 K C -2.506 174.272 176.600 0.296 0.000 0.934 143 K CA -1.824 54.515 56.287 0.087 0.000 0.802 143 K CB 2.549 35.056 32.500 0.011 0.000 1.171 143 K HN 0.069 nan 8.250 nan 0.000 0.426 144 P HA 0.159 nan 4.420 nan 0.000 0.276 144 P C -1.025 176.350 177.300 0.126 0.000 1.230 144 P CA -0.284 62.974 63.100 0.264 0.000 0.776 144 P CB 0.951 32.805 31.700 0.256 0.000 0.888 145 K N 2.211 122.667 120.400 0.093 0.000 2.495 145 K HA 0.595 4.919 4.320 0.006 0.000 0.268 145 K C -0.519 176.124 176.600 0.072 0.000 1.008 145 K CA -0.950 55.379 56.287 0.071 0.000 0.882 145 K CB 1.758 34.301 32.500 0.070 0.000 1.443 145 K HN 0.429 nan 8.250 nan 0.000 0.447 146 L N 2.305 123.580 121.223 0.088 0.000 2.346 146 L HA 0.612 4.956 4.340 0.006 0.000 0.276 146 L C -0.063 176.944 176.870 0.228 0.000 1.006 146 L CA -1.027 53.903 54.840 0.151 0.000 0.817 146 L CB 1.448 43.562 42.059 0.091 0.000 1.272 146 L HN 0.577 nan 8.230 nan 0.000 0.421 147 I N -0.709 120.006 120.570 0.241 0.000 2.689 147 I HA 0.927 5.101 4.170 0.006 0.000 0.299 147 I C -0.257 175.869 176.117 0.014 0.000 1.059 147 I CA -0.633 60.761 61.300 0.156 0.000 1.055 147 I CB 2.274 40.309 38.000 0.059 0.000 1.243 147 I HN 0.523 nan 8.210 nan 0.000 0.425 148 G N 2.136 110.749 108.800 -0.311 0.000 2.495 148 G HA2 0.761 4.724 3.960 0.006 0.000 0.318 148 G HA3 0.761 4.724 3.960 0.006 0.000 0.318 148 G C -0.752 173.875 174.900 -0.456 0.000 1.257 148 G CA -0.571 43.968 45.100 -0.936 0.000 0.962 148 G HN 1.099 nan 8.290 nan 0.000 0.483 149 G N -0.134 108.439 108.800 -0.378 0.000 3.058 149 G HA2 0.524 4.488 3.960 0.006 0.000 0.282 149 G HA3 0.524 4.488 3.960 0.006 0.000 0.282 149 G C -0.612 174.180 174.900 -0.181 0.000 1.248 149 G CA -1.003 43.970 45.100 -0.212 0.000 0.822 149 G HN 0.702 nan 8.290 nan 0.000 0.579 150 I N 1.292 121.794 120.570 -0.113 0.000 2.683 150 I HA 0.279 4.453 4.170 0.006 0.000 0.286 150 I C 1.532 177.600 176.117 -0.081 0.000 1.175 150 I CA 2.226 63.475 61.300 -0.084 0.000 1.429 150 I CB 0.916 38.882 38.000 -0.057 0.000 1.371 150 I HN 1.071 nan 8.210 nan 0.000 0.569 151 G N 3.514 112.275 108.800 -0.065 0.000 2.313 151 G HA2 -0.006 3.957 3.960 0.006 0.000 0.215 151 G HA3 -0.006 3.957 3.960 0.006 0.000 0.215 151 G C 0.470 175.342 174.900 -0.046 0.000 1.023 151 G CA -0.260 44.812 45.100 -0.047 0.000 0.626 151 G HN 1.551 nan 8.290 nan 0.000 0.503 152 G N -1.055 107.680 108.800 -0.108 0.000 2.318 152 G HA2 0.415 4.379 3.960 0.006 0.000 0.367 152 G HA3 0.415 4.379 3.960 0.006 0.000 0.367 152 G C -0.647 174.119 174.900 -0.224 0.000 1.260 152 G CA -0.162 44.885 45.100 -0.088 0.000 1.055 152 G HN 1.073 nan 8.290 nan 0.000 0.484 153 F N 0.751 120.701 119.950 0.000 0.000 2.432 153 F HA 0.795 5.325 4.527 0.005 0.000 0.329 153 F C 1.104 176.904 175.800 -0.001 0.000 1.076 153 F CA -0.190 57.810 58.000 0.001 0.000 1.018 153 F CB 1.717 40.719 39.000 0.002 0.000 1.201 153 F HN 0.616 nan 8.300 nan 0.000 0.489 154 I N -1.044 119.632 120.570 0.177 0.000 2.828 154 I HA 0.557 4.730 4.170 0.006 0.000 0.302 154 I C -1.352 174.831 176.117 0.109 0.000 1.101 154 I CA -1.209 60.155 61.300 0.106 0.000 1.031 154 I CB 2.214 40.241 38.000 0.045 0.000 1.231 154 I HN 0.396 nan 8.210 nan 0.000 0.427 155 K N 3.909 124.348 120.400 0.065 0.000 2.234 155 K HA 0.589 4.913 4.320 0.006 0.000 0.282 155 K C -0.607 176.000 176.600 0.012 0.000 1.039 155 K CA -0.599 55.713 56.287 0.041 0.000 0.928 155 K CB 1.786 34.299 32.500 0.022 0.000 1.039 155 K HN 0.593 nan 8.250 nan 0.000 0.470 156 V N -0.073 119.848 119.914 0.011 0.000 3.078 156 V HA 0.550 4.674 4.120 0.006 0.000 0.311 156 V C -0.791 175.277 176.094 -0.044 0.000 1.138 156 V CA -1.350 60.942 62.300 -0.013 0.000 1.007 156 V CB 1.949 33.785 31.823 0.021 0.000 1.045 156 V HN 0.677 nan 8.190 nan 0.000 0.432 157 R N 1.912 122.347 120.500 -0.108 0.000 2.265 157 R HA 0.472 4.816 4.340 0.006 0.000 0.319 157 R C -0.528 175.760 176.300 -0.020 0.000 1.006 157 R CA -0.406 55.587 56.100 -0.179 0.000 0.880 157 R CB 1.653 31.612 30.300 -0.568 0.000 1.077 157 R HN 0.889 nan 8.270 nan 0.000 0.454 158 Q N 3.464 123.272 119.800 0.013 0.000 2.331 158 Q HA 0.198 4.542 4.340 0.006 0.000 0.257 158 Q C -1.447 174.540 176.000 -0.020 0.000 0.957 158 Q CA -0.423 55.413 55.803 0.054 0.000 0.923 158 Q CB 0.687 29.464 28.738 0.065 0.000 1.212 158 Q HN 0.495 nan 8.270 nan 0.000 0.443 159 Y N 2.134 122.504 120.300 0.117 0.000 2.377 159 Y HA 0.338 4.890 4.550 0.003 0.000 0.339 159 Y C -0.233 175.712 175.900 0.074 0.000 1.011 159 Y CA -0.843 57.326 58.100 0.114 0.000 1.093 159 Y CB 1.548 40.066 38.460 0.096 0.000 1.201 159 Y HN 0.582 nan 8.280 nan 0.000 0.455 160 D N 2.282 122.802 120.400 0.200 0.000 2.217 160 D HA 0.199 4.842 4.640 0.006 0.000 0.248 160 D C -0.360 176.006 176.300 0.110 0.000 1.008 160 D CA -0.220 53.854 54.000 0.123 0.000 0.914 160 D CB 1.183 42.031 40.800 0.079 0.000 1.182 160 D HN 0.445 nan 8.370 nan 0.000 0.451 161 Q N 0.200 120.047 119.800 0.078 0.000 2.451 161 Q HA -0.163 4.181 4.340 0.006 0.000 0.305 161 Q C -0.540 175.495 176.000 0.059 0.000 1.345 161 Q CA 0.615 56.454 55.803 0.060 0.000 0.854 161 Q CB -1.243 27.526 28.738 0.051 0.000 1.162 161 Q HN 0.428 nan 8.270 nan 0.000 0.440 162 I N 1.017 121.623 120.570 0.060 0.000 2.365 162 I HA 0.300 4.473 4.170 0.006 0.000 0.291 162 I C 1.272 177.404 176.117 0.025 0.000 1.004 162 I CA -0.777 60.546 61.300 0.039 0.000 1.311 162 I CB 0.853 38.874 38.000 0.034 0.000 1.401 162 I HN 0.126 nan 8.210 nan 0.000 0.491 163 I N 6.922 127.501 120.570 0.015 0.000 2.395 163 I HA 0.272 4.446 4.170 0.006 0.000 0.289 163 I C -0.369 175.752 176.117 0.007 0.000 1.023 163 I CA -0.212 61.096 61.300 0.013 0.000 1.350 163 I CB 0.756 38.763 38.000 0.010 0.000 1.409 163 I HN 0.325 nan 8.210 nan 0.000 0.507 164 I N 5.239 125.817 120.570 0.012 0.000 2.686 164 I HA 0.297 4.470 4.170 0.006 0.000 0.295 164 I C -0.425 175.703 176.117 0.019 0.000 1.114 164 I CA -0.576 60.730 61.300 0.010 0.000 1.038 164 I CB 2.033 40.040 38.000 0.012 0.000 1.238 164 I HN 0.409 nan 8.210 nan 0.000 0.420 165 E N 5.258 125.467 120.200 0.015 0.000 2.156 165 E HA 0.657 5.010 4.350 0.006 0.000 0.279 165 E C -1.357 175.263 176.600 0.032 0.000 0.965 165 E CA -0.206 56.207 56.400 0.022 0.000 0.789 165 E CB 0.991 30.693 29.700 0.004 0.000 1.098 165 E HN 0.491 nan 8.360 nan 0.000 0.397 166 I N 4.210 124.818 120.570 0.063 0.000 2.359 166 I HA 0.391 4.565 4.170 0.006 0.000 0.284 166 I C 0.255 176.445 176.117 0.121 0.000 1.018 166 I CA -0.684 60.661 61.300 0.074 0.000 1.173 166 I CB 1.480 39.521 38.000 0.068 0.000 1.326 166 I HN 0.819 nan 8.210 nan 0.000 0.462 167 A N 4.844 127.712 122.820 0.081 0.000 2.783 167 A HA -0.122 4.202 4.320 0.006 0.000 0.292 167 A C 1.446 179.056 177.584 0.044 0.000 1.495 167 A CA 0.989 53.079 52.037 0.089 0.000 0.787 167 A CB -1.856 17.222 19.000 0.130 0.000 1.017 167 A HN 1.793 nan 8.150 nan 0.000 0.516 168 G N -2.848 105.932 108.800 -0.033 0.000 2.176 168 G HA2 -0.194 3.770 3.960 0.006 0.000 0.253 168 G HA3 -0.194 3.770 3.960 0.006 0.000 0.253 168 G C -0.181 174.528 174.900 -0.320 0.000 0.979 168 G CA 0.880 45.875 45.100 -0.175 0.000 0.641 168 G HN 1.752 nan 8.290 nan 0.000 0.530 169 H N 0.046 119.117 119.070 0.003 0.000 2.481 169 H HA 0.581 5.140 4.556 0.005 0.000 0.333 169 H C 0.253 175.583 175.328 0.003 0.000 1.066 169 H CA -0.524 55.526 56.048 0.003 0.000 1.209 169 H CB 1.476 31.240 29.762 0.004 0.000 1.445 169 H HN 0.218 nan 8.280 nan 0.000 0.488 170 K N 2.296 122.754 120.400 0.098 0.000 2.298 170 K HA 0.620 4.944 4.320 0.006 0.000 0.280 170 K C -0.878 175.758 176.600 0.061 0.000 1.032 170 K CA -0.403 55.919 56.287 0.058 0.000 0.958 170 K CB 0.447 32.968 32.500 0.035 0.000 0.978 170 K HN 0.735 nan 8.250 nan 0.000 0.472 171 A N 4.645 127.492 122.820 0.044 0.000 2.498 171 A HA 0.686 5.009 4.320 0.006 0.000 0.298 171 A C -1.224 176.377 177.584 0.029 0.000 1.075 171 A CA -0.878 51.180 52.037 0.036 0.000 0.714 171 A CB 0.995 20.015 19.000 0.033 0.000 1.299 171 A HN 0.700 nan 8.150 nan 0.000 0.407 172 I N 0.947 121.533 120.570 0.027 0.000 2.533 172 I HA 0.712 4.885 4.170 0.006 0.000 0.290 172 I C 0.468 176.603 176.117 0.030 0.000 1.056 172 I CA -0.235 61.082 61.300 0.027 0.000 1.057 172 I CB 2.344 40.360 38.000 0.026 0.000 1.240 172 I HN 1.031 nan 8.210 nan 0.000 0.423 173 G N 3.074 111.895 108.800 0.035 0.000 2.341 173 G HA2 0.274 4.237 3.960 0.006 0.000 0.299 173 G HA3 0.274 4.237 3.960 0.006 0.000 0.299 173 G C -1.285 173.648 174.900 0.054 0.000 1.274 173 G CA -0.550 44.574 45.100 0.040 0.000 0.853 173 G HN 0.345 nan 8.290 nan 0.000 0.493 174 T N 0.351 114.939 114.554 0.057 0.000 2.884 174 T HA 0.499 4.853 4.350 0.006 0.000 0.298 174 T C -0.144 174.602 174.700 0.078 0.000 0.998 174 T CA 0.089 62.235 62.100 0.076 0.000 1.124 174 T CB 1.235 70.143 68.868 0.066 0.000 0.931 174 T HN 0.608 nan 8.240 nan 0.000 0.531 175 V N 5.029 125.009 119.914 0.110 0.000 2.531 175 V HA 0.423 4.546 4.120 0.006 0.000 0.301 175 V C -0.178 176.006 176.094 0.151 0.000 1.034 175 V CA -0.906 61.454 62.300 0.100 0.000 0.865 175 V CB 1.653 33.516 31.823 0.066 0.000 0.995 175 V HN 0.714 nan 8.190 nan 0.000 0.424 176 L N 4.897 126.182 121.223 0.104 0.000 2.307 176 L HA 0.683 5.026 4.340 0.006 0.000 0.282 176 L C -0.582 176.339 176.870 0.086 0.000 1.051 176 L CA -0.743 54.160 54.840 0.105 0.000 0.804 176 L CB 1.728 43.827 42.059 0.065 0.000 1.197 176 L HN 0.338 nan 8.230 nan 0.000 0.431 177 V N 1.896 121.867 119.914 0.094 0.000 2.487 177 V HA 0.939 5.062 4.120 0.006 0.000 0.298 177 V C 0.343 176.435 176.094 -0.003 0.000 1.028 177 V CA -0.230 62.095 62.300 0.041 0.000 0.860 177 V CB 1.266 33.126 31.823 0.063 0.000 0.991 177 V HN 1.015 nan 8.190 nan 0.000 0.427 178 G N 5.013 113.805 108.800 -0.015 0.000 2.340 178 G HA2 0.433 4.396 3.960 0.006 0.000 0.299 178 G HA3 0.433 4.396 3.960 0.006 0.000 0.299 178 G C -3.124 171.765 174.900 -0.018 0.000 1.291 178 G CA -0.480 44.605 45.100 -0.025 0.000 0.841 178 G HN 0.396 nan 8.290 nan 0.000 0.500 179 P HA 0.192 nan 4.420 nan 0.000 0.225 179 P C 0.300 177.595 177.300 -0.009 0.000 1.768 179 P CA 0.230 63.323 63.100 -0.012 0.000 0.943 179 P CB -0.147 31.548 31.700 -0.009 0.000 1.936 180 T N 2.243 116.791 114.554 -0.010 0.000 2.907 180 T HA 0.197 4.551 4.350 0.006 0.000 0.298 180 T C -1.057 173.636 174.700 -0.012 0.000 1.017 180 T CA -1.601 60.492 62.100 -0.011 0.000 1.118 180 T CB 0.490 69.352 68.868 -0.010 0.000 0.948 180 T HN 0.098 nan 8.240 nan 0.000 0.531 181 P HA 0.147 nan 4.420 nan 0.000 0.233 181 P C 0.048 177.342 177.300 -0.010 0.000 1.167 181 P CA 0.331 63.425 63.100 -0.011 0.000 0.770 181 P CB 0.240 31.933 31.700 -0.011 0.000 0.837 182 V N 0.007 119.914 119.914 -0.010 0.000 2.969 182 V HA 0.346 4.469 4.120 0.006 0.000 0.304 182 V C -1.378 174.711 176.094 -0.009 0.000 1.192 182 V CA -1.076 61.219 62.300 -0.009 0.000 0.962 182 V CB 2.206 34.024 31.823 -0.008 0.000 1.045 182 V HN -0.183 nan 8.190 nan 0.000 0.428 183 N N 5.036 123.731 118.700 -0.008 0.000 2.483 183 N HA 0.444 5.187 4.740 0.006 0.000 0.264 183 N C -0.722 174.785 175.510 -0.005 0.000 1.197 183 N CA 0.364 53.410 53.050 -0.007 0.000 0.927 183 N CB 1.033 39.516 38.487 -0.007 0.000 1.065 183 N HN 0.612 nan 8.380 nan 0.000 0.461 184 I N 2.935 123.503 120.570 -0.004 0.000 2.466 184 I HA 0.269 4.442 4.170 0.006 0.000 0.289 184 I C -0.363 175.755 176.117 0.001 0.000 1.026 184 I CA -0.744 60.554 61.300 -0.003 0.000 1.078 184 I CB 1.746 39.742 38.000 -0.007 0.000 1.249 184 I HN 0.162 nan 8.210 nan 0.000 0.429 185 I N 5.590 126.160 120.570 0.001 0.000 2.301 185 I HA 0.360 4.533 4.170 0.006 0.000 0.292 185 I C 0.868 176.986 176.117 0.002 0.000 1.046 185 I CA 0.085 61.388 61.300 0.004 0.000 1.282 185 I CB 0.403 38.406 38.000 0.006 0.000 1.409 185 I HN 0.614 nan 8.210 nan 0.000 0.484 186 G N 5.817 114.619 108.800 0.005 0.000 2.568 186 G HA2 0.399 4.362 3.960 0.006 0.000 0.293 186 G HA3 0.399 4.362 3.960 0.006 0.000 0.293 186 G C 0.862 175.765 174.900 0.004 0.000 1.347 186 G CA -0.542 44.560 45.100 0.003 0.000 1.039 186 G HN 0.554 nan 8.290 nan 0.000 0.523 187 R N 0.147 120.649 120.500 0.003 0.000 2.152 187 R HA -0.124 4.220 4.340 0.006 0.000 0.232 187 R C 2.379 178.682 176.300 0.006 0.000 1.117 187 R CA 1.372 57.474 56.100 0.002 0.000 0.981 187 R CB -0.172 30.129 30.300 0.002 0.000 0.870 187 R HN 0.699 nan 8.270 nan 0.000 0.451 188 N N 1.301 120.007 118.700 0.010 0.000 2.205 188 N HA -0.194 4.550 4.740 0.006 0.000 0.186 188 N C 1.527 177.045 175.510 0.014 0.000 1.015 188 N CA 1.457 54.515 53.050 0.014 0.000 0.862 188 N CB -0.202 38.297 38.487 0.020 0.000 0.986 188 N HN 0.301 nan 8.380 nan 0.000 0.429 189 L N -0.173 121.057 121.223 0.012 0.000 2.357 189 L HA 0.204 4.547 4.340 0.006 0.000 0.211 189 L C 2.458 179.330 176.870 0.004 0.000 1.075 189 L CA 0.019 54.867 54.840 0.012 0.000 0.830 189 L CB -0.180 41.889 42.059 0.016 0.000 0.996 189 L HN -0.017 nan 8.230 nan 0.000 0.467 190 L N 0.241 121.464 121.223 -0.001 0.000 2.079 190 L HA -0.199 4.145 4.340 0.006 0.000 0.210 190 L C 2.773 179.633 176.870 -0.017 0.000 1.081 190 L CA 1.946 56.779 54.840 -0.011 0.000 0.752 190 L CB -1.009 41.044 42.059 -0.011 0.000 0.896 190 L HN 0.448 nan 8.230 nan 0.000 0.433 191 T N -3.650 110.899 114.554 -0.009 0.000 2.915 191 T HA -0.205 4.148 4.350 0.006 0.000 0.269 191 T C 1.713 176.407 174.700 -0.011 0.000 1.071 191 T CA 0.893 62.987 62.100 -0.010 0.000 1.132 191 T CB -0.222 68.644 68.868 -0.003 0.000 0.878 191 T HN 0.409 nan 8.240 nan 0.000 0.479 192 Q N 0.761 120.558 119.800 -0.005 0.000 2.297 192 Q HA 0.165 4.508 4.340 0.006 0.000 0.204 192 Q C 2.246 178.241 176.000 -0.008 0.000 0.962 192 Q CA 1.064 56.867 55.803 0.000 0.000 0.879 192 Q CB -0.298 28.446 28.738 0.011 0.000 0.947 192 Q HN 0.849 nan 8.270 nan 0.000 0.462 193 I N -4.534 116.018 120.570 -0.030 0.000 3.956 193 I HA 0.396 4.570 4.170 0.006 0.000 0.333 193 I C 0.811 176.860 176.117 -0.112 0.000 1.302 193 I CA 0.403 61.655 61.300 -0.079 0.000 1.122 193 I CB 0.247 38.181 38.000 -0.111 0.000 1.013 193 I HN 0.097 nan 8.210 nan 0.000 0.405 194 G N 1.995 110.756 108.800 -0.066 0.000 2.176 194 G HA2 -0.214 3.750 3.960 0.006 0.000 0.252 194 G HA3 -0.214 3.750 3.960 0.006 0.000 0.252 194 G C 0.364 175.224 174.900 -0.066 0.000 1.024 194 G CA 0.064 45.129 45.100 -0.059 0.000 0.755 194 G HN 0.946 nan 8.290 nan 0.000 0.507 195 A N 0.085 122.867 122.820 -0.063 0.000 2.425 195 A HA 0.773 5.096 4.320 0.006 0.000 0.249 195 A C 0.869 178.434 177.584 -0.032 0.000 1.084 195 A CA 1.199 53.204 52.037 -0.053 0.000 0.781 195 A CB 0.425 19.398 19.000 -0.045 0.000 1.019 195 A HN 1.907 nan 8.150 nan 0.000 0.490 196 T N 0.095 114.634 114.554 -0.025 0.000 2.906 196 T HA 0.647 5.000 4.350 0.006 0.000 0.295 196 T C -0.543 174.159 174.700 0.004 0.000 1.061 196 T CA -0.729 61.364 62.100 -0.012 0.000 1.000 196 T CB 0.895 69.752 68.868 -0.019 0.000 1.103 196 T HN 0.436 nan 8.240 nan 0.000 0.486 197 L N 2.391 123.628 121.223 0.023 0.000 2.289 197 L HA 0.508 4.851 4.340 0.006 0.000 0.285 197 L C 0.164 177.079 176.870 0.075 0.000 1.049 197 L CA -0.764 54.115 54.840 0.065 0.000 0.804 197 L CB 0.834 42.958 42.059 0.108 0.000 1.195 197 L HN 0.681 nan 8.230 nan 0.000 0.428 198 N N 4.161 122.920 118.700 0.099 0.000 2.296 198 N HA 0.667 5.410 4.740 0.006 0.000 0.294 198 N C -1.168 174.458 175.510 0.193 0.000 1.033 198 N CA -0.336 52.747 53.050 0.054 0.000 0.839 198 N CB 2.714 41.211 38.487 0.016 0.000 1.395 198 N HN 0.381 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.936 119.950 -0.024 0.000 2.286 199 F HA 0.000 4.530 4.527 0.005 0.000 0.279 199 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 199 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574