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 3nu5_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV 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 0.000 177.312 177.300 0.020 0.000 1.155 101 P CA 0.000 63.121 63.100 0.036 0.000 0.800 101 P CB 0.000 31.723 31.700 0.038 0.000 0.726 102 Q N 0.897 120.713 119.800 0.026 0.000 2.357 102 Q HA 0.627 4.963 4.340 -0.006 0.000 0.266 102 Q C -1.057 174.963 176.000 0.033 0.000 1.021 102 Q CA -0.554 55.264 55.803 0.026 0.000 0.784 102 Q CB 0.822 29.580 28.738 0.032 0.000 1.243 102 Q HN 0.366 nan 8.270 nan 0.000 0.465 103 I N 4.269 124.853 120.570 0.023 0.000 2.330 103 I HA 0.265 4.432 4.170 -0.006 0.000 0.289 103 I C 0.587 176.716 176.117 0.020 0.000 1.001 103 I CA -0.668 60.648 61.300 0.026 0.000 1.193 103 I CB 1.556 39.562 38.000 0.011 0.000 1.345 103 I HN 0.664 nan 8.210 nan 0.000 0.461 104 T N 3.624 118.208 114.554 0.051 0.000 2.788 104 T HA 0.485 4.831 4.350 -0.006 0.000 0.280 104 T C 0.449 175.119 174.700 -0.050 0.000 0.984 104 T CA -0.561 61.550 62.100 0.019 0.000 0.972 104 T CB 1.345 70.327 68.868 0.190 0.000 1.039 104 T HN 0.489 nan 8.240 nan 0.000 0.530 105 L N -0.610 120.459 121.223 -0.256 0.000 3.168 105 L HA 0.340 4.677 4.340 -0.006 0.000 0.277 105 L C 0.979 177.697 176.870 -0.254 0.000 1.245 105 L CA -0.568 54.127 54.840 -0.242 0.000 1.035 105 L CB -0.135 41.767 42.059 -0.263 0.000 1.399 105 L HN 0.752 nan 8.230 nan 0.000 0.580 106 W N 1.679 122.975 121.300 -0.008 0.000 2.425 106 W HA -0.054 4.603 4.660 -0.005 0.000 0.277 106 W C 1.349 177.863 176.519 -0.009 0.000 1.231 106 W CA 0.322 57.661 57.345 -0.009 0.000 1.248 106 W CB 0.081 29.538 29.460 -0.006 0.000 1.117 106 W HN 0.093 nan 8.180 nan 0.000 0.568 107 K N 0.072 120.580 120.400 0.181 0.000 2.346 107 K HA 0.568 4.885 4.320 -0.006 0.000 0.238 107 K C -0.305 176.320 176.600 0.043 0.000 1.039 107 K CA -1.078 55.267 56.287 0.096 0.000 0.861 107 K CB 0.958 33.510 32.500 0.087 0.000 1.278 107 K HN -0.254 nan 8.250 nan 0.000 0.460 108 R N 1.287 121.802 120.500 0.025 0.000 2.570 108 R HA 0.069 4.406 4.340 -0.006 0.000 0.277 108 R C -1.911 174.394 176.300 0.008 0.000 1.039 108 R CA -1.156 54.948 56.100 0.006 0.000 1.065 108 R CB 0.024 30.326 30.300 0.003 0.000 0.964 108 R HN 0.458 nan 8.270 nan 0.000 0.428 109 P HA 0.057 nan 4.420 nan 0.000 0.244 109 P C -0.814 176.486 177.300 -0.000 0.000 1.769 109 P CA 0.206 63.306 63.100 -0.001 0.000 1.102 109 P CB 0.126 31.819 31.700 -0.013 0.000 1.937 110 L N 3.162 124.389 121.223 0.006 0.000 2.292 110 L HA 0.485 4.821 4.340 -0.006 0.000 0.284 110 L C 0.923 177.799 176.870 0.009 0.000 1.065 110 L CA -0.837 54.007 54.840 0.005 0.000 0.806 110 L CB 1.568 43.631 42.059 0.007 0.000 1.175 110 L HN 0.110 nan 8.230 nan 0.000 0.431 111 V N -0.657 119.262 119.914 0.008 0.000 3.126 111 V HA 0.620 4.737 4.120 -0.006 0.000 0.314 111 V C -0.049 176.052 176.094 0.011 0.000 1.138 111 V CA -0.666 61.642 62.300 0.013 0.000 1.034 111 V CB 1.908 33.740 31.823 0.015 0.000 1.075 111 V HN 0.632 nan 8.190 nan 0.000 0.442 112 T N 3.807 118.370 114.554 0.015 0.000 2.817 112 T HA 0.669 5.016 4.350 -0.006 0.000 0.293 112 T C 0.007 174.716 174.700 0.015 0.000 0.964 112 T CA 0.098 62.205 62.100 0.012 0.000 1.085 112 T CB 0.494 69.369 68.868 0.012 0.000 0.921 112 T HN 0.909 nan 8.240 nan 0.000 0.502 113 I N -0.231 120.344 120.570 0.009 0.000 2.797 113 I HA 0.762 4.929 4.170 -0.006 0.000 0.307 113 I C -0.590 175.528 176.117 0.003 0.000 1.033 113 I CA -1.238 60.068 61.300 0.009 0.000 1.071 113 I CB 2.133 40.136 38.000 0.004 0.000 1.255 113 I HN 0.361 nan 8.210 nan 0.000 0.445 114 K N 5.171 125.573 120.400 0.003 0.000 2.463 114 K HA 0.710 5.027 4.320 -0.006 0.000 0.255 114 K C -1.825 174.770 176.600 -0.008 0.000 0.942 114 K CA -0.558 55.727 56.287 -0.003 0.000 0.814 114 K CB 1.628 34.127 32.500 -0.001 0.000 1.122 114 K HN 0.786 nan 8.250 nan 0.000 0.425 115 I N 2.414 122.974 120.570 -0.017 0.000 2.607 115 I HA 0.267 4.434 4.170 -0.006 0.000 0.290 115 I C 0.608 176.705 176.117 -0.033 0.000 1.129 115 I CA -0.907 60.377 61.300 -0.026 0.000 1.042 115 I CB 2.120 40.096 38.000 -0.040 0.000 1.242 115 I HN 0.924 nan 8.210 nan 0.000 0.421 116 G N 3.783 112.563 108.800 -0.034 0.000 2.225 116 G HA2 -0.113 3.844 3.960 -0.006 0.000 0.267 116 G HA3 -0.113 3.844 3.960 -0.006 0.000 0.267 116 G C 1.015 175.900 174.900 -0.025 0.000 1.024 116 G CA 0.663 45.741 45.100 -0.036 0.000 0.784 116 G HN 1.780 nan 8.290 nan 0.000 0.507 117 G N -2.052 106.737 108.800 -0.019 0.000 2.179 117 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.260 117 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.260 117 G C 0.218 175.109 174.900 -0.014 0.000 0.977 117 G CA 1.146 46.237 45.100 -0.014 0.000 0.641 117 G HN 1.205 nan 8.290 nan 0.000 0.533 118 Q N -0.260 119.529 119.800 -0.018 0.000 2.282 118 Q HA 0.688 5.025 4.340 -0.006 0.000 0.260 118 Q C 0.277 176.268 176.000 -0.014 0.000 0.964 118 Q CA -0.704 55.089 55.803 -0.017 0.000 0.880 118 Q CB 1.770 30.495 28.738 -0.023 0.000 1.286 118 Q HN 0.354 nan 8.270 nan 0.000 0.445 119 L N 2.727 123.943 121.223 -0.011 0.000 2.326 119 L HA 0.442 4.779 4.340 -0.006 0.000 0.278 119 L C -0.090 176.774 176.870 -0.009 0.000 1.092 119 L CA -0.039 54.797 54.840 -0.008 0.000 0.810 119 L CB 0.492 42.548 42.059 -0.005 0.000 1.153 119 L HN 0.479 nan 8.230 nan 0.000 0.439 120 K N 1.978 122.373 120.400 -0.008 0.000 2.509 120 K HA 0.400 4.717 4.320 -0.006 0.000 0.266 120 K C -1.190 175.406 176.600 -0.005 0.000 0.987 120 K CA -0.899 55.383 56.287 -0.010 0.000 0.868 120 K CB 2.652 35.143 32.500 -0.015 0.000 1.421 120 K HN 0.450 nan 8.250 nan 0.000 0.444 121 E N 0.867 121.064 120.200 -0.006 0.000 2.249 121 E HA 0.566 4.913 4.350 -0.006 0.000 0.280 121 E C -1.497 175.100 176.600 -0.005 0.000 1.016 121 E CA -0.563 55.835 56.400 -0.003 0.000 0.830 121 E CB 1.321 31.019 29.700 -0.002 0.000 1.081 121 E HN 0.615 nan 8.360 nan 0.000 0.395 122 A N 3.785 126.603 122.820 -0.003 0.000 2.556 122 A HA 0.496 4.813 4.320 -0.006 0.000 0.294 122 A C -1.766 175.815 177.584 -0.005 0.000 1.091 122 A CA -0.787 51.247 52.037 -0.006 0.000 0.704 122 A CB 1.348 20.345 19.000 -0.006 0.000 1.300 122 A HN 0.560 nan 8.150 nan 0.000 0.406 123 L N 1.483 122.701 121.223 -0.009 0.000 2.275 123 L HA 0.547 4.883 4.340 -0.006 0.000 0.288 123 L C -0.711 176.151 176.870 -0.013 0.000 1.046 123 L CA -0.236 54.598 54.840 -0.011 0.000 0.805 123 L CB 0.643 42.693 42.059 -0.014 0.000 1.193 123 L HN 0.576 nan 8.230 nan 0.000 0.426 124 L N 5.064 126.279 121.223 -0.014 0.000 2.369 124 L HA 0.278 4.615 4.340 -0.006 0.000 0.279 124 L C -0.415 176.442 176.870 -0.021 0.000 1.108 124 L CA -0.006 54.823 54.840 -0.018 0.000 0.852 124 L CB 0.325 42.372 42.059 -0.020 0.000 1.169 124 L HN 0.590 nan 8.230 nan 0.000 0.452 125 D N 1.952 122.340 120.400 -0.021 0.000 2.420 125 D HA 0.103 4.740 4.640 -0.006 0.000 0.255 125 D C 1.151 177.438 176.300 -0.022 0.000 1.185 125 D CA -0.372 53.614 54.000 -0.023 0.000 0.904 125 D CB 1.429 42.215 40.800 -0.023 0.000 1.102 125 D HN 0.585 nan 8.370 nan 0.000 0.534 126 T N -0.363 114.178 114.554 -0.023 0.000 3.007 126 T HA 0.011 4.358 4.350 -0.006 0.000 0.270 126 T C 1.685 176.374 174.700 -0.018 0.000 1.107 126 T CA 0.724 62.813 62.100 -0.017 0.000 1.118 126 T CB 0.072 68.932 68.868 -0.014 0.000 0.889 126 T HN 0.292 nan 8.240 nan 0.000 0.506 127 G N 0.613 109.398 108.800 -0.024 0.000 2.985 127 G HA2 0.495 4.452 3.960 -0.006 0.000 0.209 127 G HA3 0.495 4.452 3.960 -0.006 0.000 0.209 127 G C 0.429 175.313 174.900 -0.028 0.000 1.165 127 G CA 0.007 45.091 45.100 -0.026 0.000 0.776 127 G HN 0.808 nan 8.290 nan 0.000 0.541 128 A N 0.438 123.244 122.820 -0.024 0.000 2.260 128 A HA 0.527 4.843 4.320 -0.006 0.000 0.314 128 A C 0.696 178.272 177.584 -0.013 0.000 1.257 128 A CA -0.486 51.537 52.037 -0.024 0.000 0.871 128 A CB 0.829 19.815 19.000 -0.023 0.000 1.166 128 A HN 0.048 nan 8.150 nan 0.000 0.522 129 D N 1.014 121.408 120.400 -0.010 0.000 2.117 129 D HA -0.056 4.580 4.640 -0.006 0.000 0.198 129 D C 0.216 176.520 176.300 0.007 0.000 0.982 129 D CA 1.563 55.564 54.000 0.001 0.000 0.828 129 D CB 0.256 41.061 40.800 0.009 0.000 0.967 129 D HN 0.677 nan 8.370 nan 0.000 0.464 130 D N -0.647 119.757 120.400 0.007 0.000 2.525 130 D HA 0.269 4.906 4.640 -0.006 0.000 0.249 130 D C -0.318 175.987 176.300 0.008 0.000 1.072 130 D CA -0.394 53.614 54.000 0.014 0.000 1.067 130 D CB 1.140 41.955 40.800 0.024 0.000 1.282 130 D HN -0.259 nan 8.370 nan 0.000 0.587 131 T N 0.497 115.060 114.554 0.015 0.000 2.767 131 T HA 0.449 4.795 4.350 -0.006 0.000 0.284 131 T C -0.591 174.117 174.700 0.014 0.000 0.973 131 T CA -0.527 61.579 62.100 0.011 0.000 0.996 131 T CB 1.191 70.067 68.868 0.015 0.000 0.927 131 T HN 0.166 nan 8.240 nan 0.000 0.456 132 V N 6.313 126.229 119.914 0.004 0.000 2.686 132 V HA 0.794 4.910 4.120 -0.006 0.000 0.306 132 V C -1.073 175.016 176.094 -0.007 0.000 1.065 132 V CA -0.979 61.323 62.300 0.003 0.000 0.894 132 V CB 1.270 33.091 31.823 -0.002 0.000 1.004 132 V HN 0.866 nan 8.190 nan 0.000 0.424 133 I N 2.108 122.671 120.570 -0.011 0.000 2.892 133 I HA 0.707 4.873 4.170 -0.006 0.000 0.306 133 I C -0.099 176.000 176.117 -0.030 0.000 1.078 133 I CA -0.897 60.390 61.300 -0.022 0.000 1.032 133 I CB 2.195 40.177 38.000 -0.030 0.000 1.229 133 I HN 0.564 nan 8.210 nan 0.000 0.435 134 E N 1.651 121.832 120.200 -0.032 0.000 2.408 134 E HA 0.020 4.366 4.350 -0.006 0.000 0.259 134 E C -0.478 176.094 176.600 -0.046 0.000 1.110 134 E CA -0.261 56.118 56.400 -0.035 0.000 0.929 134 E CB 0.469 30.151 29.700 -0.030 0.000 0.971 134 E HN 0.557 nan 8.360 nan 0.000 0.438 135 E N 2.394 122.565 120.200 -0.048 0.000 2.820 135 E HA -0.076 4.271 4.350 -0.006 0.000 0.251 135 E C -0.704 175.858 176.600 -0.063 0.000 0.944 135 E CA 0.956 57.321 56.400 -0.059 0.000 0.955 135 E CB -0.020 29.651 29.700 -0.050 0.000 0.904 135 E HN 0.433 nan 8.360 nan 0.000 0.513 136 M N 1.157 120.706 119.600 -0.085 0.000 2.833 136 M HA 0.451 4.928 4.480 -0.006 0.000 0.270 136 M C -1.122 175.102 176.300 -0.127 0.000 1.209 136 M CA -0.867 54.378 55.300 -0.092 0.000 0.826 136 M CB 1.610 34.154 32.600 -0.093 0.000 1.657 136 M HN 0.088 nan 8.290 nan 0.000 0.492 137 S N 1.760 117.393 115.700 -0.111 0.000 2.489 137 S HA 0.735 5.201 4.470 -0.006 0.000 0.277 137 S C -0.668 173.816 174.600 -0.193 0.000 1.230 137 S CA -0.657 57.470 58.200 -0.121 0.000 1.053 137 S CB 0.256 63.419 63.200 -0.060 0.000 0.955 137 S HN 0.470 nan 8.310 nan 0.000 0.488 138 L N 4.589 125.620 121.223 -0.319 0.000 2.354 138 L HA 0.595 4.932 4.340 -0.006 0.000 0.264 138 L C -2.098 174.664 176.870 -0.180 0.000 1.008 138 L CA -2.247 52.359 54.840 -0.390 0.000 0.819 138 L CB 1.944 43.484 42.059 -0.865 0.000 1.339 138 L HN 0.402 nan 8.230 nan 0.000 0.420 139 P HA 0.425 nan 4.420 nan 0.000 0.276 139 P C -0.019 177.394 177.300 0.189 0.000 1.252 139 P CA 0.168 63.306 63.100 0.063 0.000 0.802 139 P CB 1.289 33.013 31.700 0.040 0.000 1.035 140 G N 0.841 109.757 108.800 0.193 0.000 2.698 140 G HA2 -0.146 3.810 3.960 -0.006 0.000 0.225 140 G HA3 -0.146 3.810 3.960 -0.006 0.000 0.225 140 G C -0.748 174.308 174.900 0.260 0.000 1.345 140 G CA -0.792 44.429 45.100 0.202 0.000 0.871 140 G HN 0.711 nan 8.290 nan 0.000 0.540 141 R N -0.226 120.365 120.500 0.152 0.000 2.528 141 R HA 0.561 4.898 4.340 -0.006 0.000 0.271 141 R C 0.413 176.718 176.300 0.009 0.000 1.056 141 R CA 0.021 56.154 56.100 0.054 0.000 1.117 141 R CB 0.935 31.203 30.300 -0.053 0.000 1.085 141 R HN 0.733 nan 8.270 nan 0.000 0.530 142 W N 1.071 122.192 121.300 -0.299 0.000 2.820 142 W HA 0.547 5.203 4.660 -0.007 0.000 0.350 142 W C -1.139 175.223 176.519 -0.261 0.000 1.116 142 W CA -1.111 55.928 57.345 -0.509 0.000 1.146 142 W CB 0.669 29.515 29.460 -1.024 0.000 1.433 142 W HN 0.527 nan 8.180 nan 0.000 0.561 143 K N 1.403 121.809 120.400 0.009 0.000 2.395 143 K HA 0.668 4.984 4.320 -0.006 0.000 0.247 143 K C -2.840 173.867 176.600 0.178 0.000 0.973 143 K CA -1.869 54.383 56.287 -0.059 0.000 0.828 143 K CB 2.432 34.899 32.500 -0.054 0.000 1.272 143 K HN 0.063 nan 8.250 nan 0.000 0.439 144 P HA 0.236 nan 4.420 nan 0.000 0.281 144 P C -1.483 175.895 177.300 0.131 0.000 1.249 144 P CA -0.421 62.806 63.100 0.212 0.000 0.810 144 P CB 1.276 33.049 31.700 0.122 0.000 1.008 145 K N 1.709 122.189 120.400 0.134 0.000 2.546 145 K HA 0.547 4.864 4.320 -0.006 0.000 0.264 145 K C -1.429 175.234 176.600 0.105 0.000 0.937 145 K CA -0.807 55.540 56.287 0.100 0.000 0.833 145 K CB 2.253 34.808 32.500 0.090 0.000 1.378 145 K HN 0.421 nan 8.250 nan 0.000 0.432 146 M N 5.706 125.377 119.600 0.118 0.000 2.364 146 M HA 0.537 5.013 4.480 -0.006 0.000 0.334 146 M C -1.063 175.371 176.300 0.223 0.000 1.107 146 M CA -0.754 54.650 55.300 0.172 0.000 0.988 146 M CB 1.131 33.836 32.600 0.176 0.000 1.673 146 M HN 0.604 nan 8.290 nan 0.000 0.441 147 I N 0.992 121.674 120.570 0.187 0.000 2.689 147 I HA 0.931 5.098 4.170 -0.006 0.000 0.299 147 I C -0.438 175.580 176.117 -0.165 0.000 1.059 147 I CA -0.890 60.452 61.300 0.070 0.000 1.055 147 I CB 2.143 40.147 38.000 0.006 0.000 1.243 147 I HN 0.695 nan 8.210 nan 0.000 0.425 148 G N 2.655 111.133 108.800 -0.538 0.000 2.416 148 G HA2 0.707 4.663 3.960 -0.006 0.000 0.324 148 G HA3 0.707 4.663 3.960 -0.006 0.000 0.324 148 G C -0.499 174.075 174.900 -0.542 0.000 1.194 148 G CA -0.558 43.826 45.100 -1.195 0.000 0.922 148 G HN 1.079 nan 8.290 nan 0.000 0.467 149 G N -0.333 108.220 108.800 -0.412 0.000 3.176 149 G HA2 0.441 4.398 3.960 -0.006 0.000 0.272 149 G HA3 0.441 4.398 3.960 -0.006 0.000 0.272 149 G C 0.728 175.523 174.900 -0.176 0.000 1.349 149 G CA 0.193 45.157 45.100 -0.226 0.000 0.953 149 G HN 0.783 nan 8.290 nan 0.000 0.559 150 V N 0.327 120.176 119.914 -0.108 0.000 2.469 150 V HA 0.018 4.135 4.120 -0.006 0.000 0.251 150 V C 2.365 178.423 176.094 -0.060 0.000 1.064 150 V CA 2.983 65.239 62.300 -0.074 0.000 1.066 150 V CB -0.327 31.465 31.823 -0.053 0.000 0.667 150 V HN 0.834 nan 8.190 nan 0.000 0.461 151 G N -1.955 106.810 108.800 -0.058 0.000 3.088 151 G HA2 0.516 4.473 3.960 -0.006 0.000 0.217 151 G HA3 0.516 4.473 3.960 -0.006 0.000 0.217 151 G C 0.562 175.450 174.900 -0.019 0.000 1.159 151 G CA 0.712 45.794 45.100 -0.031 0.000 0.760 151 G HN 1.169 nan 8.290 nan 0.000 0.550 152 G N -1.016 107.751 108.800 -0.054 0.000 2.315 152 G HA2 0.199 4.156 3.960 -0.006 0.000 0.296 152 G HA3 0.199 4.156 3.960 -0.006 0.000 0.296 152 G C -1.373 173.479 174.900 -0.080 0.000 1.289 152 G CA -1.171 43.933 45.100 0.006 0.000 0.996 152 G HN 0.109 nan 8.290 nan 0.000 0.487 153 F N 0.657 120.609 119.950 0.004 0.000 2.422 153 F HA 0.804 5.331 4.527 -0.000 0.000 0.333 153 F C 1.013 176.816 175.800 0.006 0.000 1.095 153 F CA -0.260 57.743 58.000 0.006 0.000 1.038 153 F CB 1.777 40.782 39.000 0.007 0.000 1.156 153 F HN 0.619 nan 8.300 nan 0.000 0.483 154 I N -0.802 119.860 120.570 0.153 0.000 2.865 154 I HA 0.568 4.734 4.170 -0.006 0.000 0.302 154 I C -1.338 174.837 176.117 0.097 0.000 1.140 154 I CA -1.227 60.129 61.300 0.094 0.000 1.021 154 I CB 2.240 40.263 38.000 0.037 0.000 1.233 154 I HN 0.348 nan 8.210 nan 0.000 0.427 155 K N 3.310 123.754 120.400 0.074 0.000 2.276 155 K HA 0.611 4.927 4.320 -0.006 0.000 0.283 155 K C -0.512 176.108 176.600 0.034 0.000 1.044 155 K CA -0.478 55.849 56.287 0.068 0.000 0.944 155 K CB 1.602 34.142 32.500 0.067 0.000 1.012 155 K HN 0.574 nan 8.250 nan 0.000 0.472 156 V N -0.037 119.898 119.914 0.035 0.000 3.141 156 V HA 0.582 4.698 4.120 -0.006 0.000 0.312 156 V C -0.827 175.245 176.094 -0.036 0.000 1.157 156 V CA -1.329 60.962 62.300 -0.014 0.000 1.041 156 V CB 1.917 33.745 31.823 0.007 0.000 1.071 156 V HN 0.656 nan 8.190 nan 0.000 0.441 157 R N 1.444 121.854 120.500 -0.151 0.000 2.294 157 R HA 0.487 4.823 4.340 -0.006 0.000 0.319 157 R C -0.700 175.585 176.300 -0.025 0.000 0.984 157 R CA -0.413 55.532 56.100 -0.260 0.000 0.861 157 R CB 1.697 31.492 30.300 -0.842 0.000 1.104 157 R HN 0.889 nan 8.270 nan 0.000 0.451 158 Q N 3.451 123.289 119.800 0.064 0.000 2.340 158 Q HA 0.217 4.553 4.340 -0.006 0.000 0.259 158 Q C -1.498 174.500 176.000 -0.004 0.000 0.964 158 Q CA -0.503 55.345 55.803 0.076 0.000 0.900 158 Q CB 0.763 29.554 28.738 0.090 0.000 1.228 158 Q HN 0.512 nan 8.270 nan 0.000 0.449 159 Y N 2.414 122.784 120.300 0.117 0.000 2.335 159 Y HA 0.319 4.866 4.550 -0.005 0.000 0.338 159 Y C -0.207 175.737 175.900 0.073 0.000 0.977 159 Y CA -0.789 57.379 58.100 0.112 0.000 1.114 159 Y CB 1.462 39.972 38.460 0.082 0.000 1.182 159 Y HN 0.588 nan 8.280 nan 0.000 0.463 160 D N 1.842 122.355 120.400 0.188 0.000 2.277 160 D HA 0.162 4.799 4.640 -0.006 0.000 0.250 160 D C -0.181 176.186 176.300 0.112 0.000 1.032 160 D CA -0.368 53.706 54.000 0.122 0.000 0.947 160 D CB 1.413 42.261 40.800 0.080 0.000 1.159 160 D HN 0.613 nan 8.370 nan 0.000 0.460 161 Q N 0.127 119.974 119.800 0.080 0.000 2.463 161 Q HA -0.164 4.173 4.340 -0.006 0.000 0.299 161 Q C -0.946 175.090 176.000 0.060 0.000 1.353 161 Q CA 0.232 56.072 55.803 0.061 0.000 0.828 161 Q CB -0.587 28.183 28.738 0.053 0.000 1.157 161 Q HN 0.342 nan 8.270 nan 0.000 0.436 162 I N 1.417 122.023 120.570 0.060 0.000 2.353 162 I HA 0.292 4.458 4.170 -0.006 0.000 0.293 162 I C 0.943 177.075 176.117 0.024 0.000 0.992 162 I CA -0.470 60.853 61.300 0.040 0.000 1.268 162 I CB 1.098 39.118 38.000 0.034 0.000 1.387 162 I HN 0.207 nan 8.210 nan 0.000 0.478 163 I N 6.993 127.572 120.570 0.014 0.000 2.471 163 I HA 0.302 4.469 4.170 -0.006 0.000 0.286 163 I C 0.073 176.193 176.117 0.005 0.000 1.079 163 I CA 0.129 61.435 61.300 0.011 0.000 1.398 163 I CB 0.875 38.881 38.000 0.009 0.000 1.403 163 I HN 0.437 nan 8.210 nan 0.000 0.530 164 I N 5.968 126.545 120.570 0.011 0.000 2.692 164 I HA 0.327 4.493 4.170 -0.006 0.000 0.293 164 I C -1.066 175.062 176.117 0.019 0.000 1.200 164 I CA -0.383 60.922 61.300 0.009 0.000 1.036 164 I CB 2.016 40.021 38.000 0.008 0.000 1.258 164 I HN 0.580 nan 8.210 nan 0.000 0.421 165 E N 7.336 127.547 120.200 0.018 0.000 2.175 165 E HA 0.537 4.883 4.350 -0.006 0.000 0.278 165 E C -1.220 175.403 176.600 0.039 0.000 0.969 165 E CA -0.669 55.749 56.400 0.031 0.000 0.796 165 E CB 2.494 32.206 29.700 0.019 0.000 1.104 165 E HN 0.430 nan 8.360 nan 0.000 0.395 166 I N 2.179 122.788 120.570 0.066 0.000 2.411 166 I HA 0.270 4.436 4.170 -0.006 0.000 0.284 166 I C 0.261 176.442 176.117 0.106 0.000 1.012 166 I CA -0.355 60.982 61.300 0.062 0.000 1.119 166 I CB 1.648 39.672 38.000 0.041 0.000 1.261 166 I HN 0.722 nan 8.210 nan 0.000 0.448 167 A N 4.726 127.595 122.820 0.083 0.000 2.783 167 A HA -0.098 4.218 4.320 -0.006 0.000 0.292 167 A C 1.514 179.200 177.584 0.171 0.000 1.495 167 A CA 1.083 53.186 52.037 0.110 0.000 0.787 167 A CB -1.856 17.204 19.000 0.099 0.000 1.017 167 A HN 1.870 nan 8.150 nan 0.000 0.516 168 G N -2.577 106.280 108.800 0.094 0.000 2.176 168 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.253 168 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.253 168 G C -0.043 174.811 174.900 -0.077 0.000 0.979 168 G CA 0.627 45.731 45.100 0.008 0.000 0.641 168 G HN 1.512 nan 8.290 nan 0.000 0.530 169 H N 0.938 120.010 119.070 0.002 0.000 2.467 169 H HA 0.335 4.888 4.556 -0.005 0.000 0.326 169 H C 0.206 175.535 175.328 0.003 0.000 1.094 169 H CA -0.432 55.617 56.048 0.003 0.000 1.253 169 H CB 1.057 30.821 29.762 0.004 0.000 1.439 169 H HN 0.165 nan 8.280 nan 0.000 0.479 170 K N 1.896 122.342 120.400 0.076 0.000 2.322 170 K HA 0.482 4.799 4.320 -0.006 0.000 0.283 170 K C -0.397 176.239 176.600 0.059 0.000 1.042 170 K CA -0.297 56.020 56.287 0.050 0.000 0.958 170 K CB 1.039 33.551 32.500 0.021 0.000 0.984 170 K HN 0.594 nan 8.250 nan 0.000 0.473 171 A N 3.679 126.526 122.820 0.044 0.000 2.515 171 A HA 0.747 5.064 4.320 -0.006 0.000 0.296 171 A C -0.991 176.610 177.584 0.029 0.000 1.094 171 A CA -0.839 51.220 52.037 0.037 0.000 0.718 171 A CB 1.098 20.120 19.000 0.035 0.000 1.307 171 A HN 0.682 nan 8.150 nan 0.000 0.408 172 I N 1.227 121.814 120.570 0.028 0.000 2.529 172 I HA 0.633 4.800 4.170 -0.006 0.000 0.284 172 I C 0.351 176.487 176.117 0.031 0.000 1.088 172 I CA -0.147 61.170 61.300 0.028 0.000 1.062 172 I CB 1.954 39.969 38.000 0.026 0.000 1.218 172 I HN 1.000 nan 8.210 nan 0.000 0.442 173 G N 3.229 112.051 108.800 0.036 0.000 2.494 173 G HA2 0.342 4.298 3.960 -0.006 0.000 0.308 173 G HA3 0.342 4.298 3.960 -0.006 0.000 0.308 173 G C -1.262 173.670 174.900 0.053 0.000 1.263 173 G CA -0.454 44.670 45.100 0.041 0.000 0.840 173 G HN 0.264 nan 8.290 nan 0.000 0.479 174 T N 0.510 115.098 114.554 0.056 0.000 2.851 174 T HA 0.502 4.848 4.350 -0.006 0.000 0.298 174 T C -0.212 174.533 174.700 0.076 0.000 0.977 174 T CA 0.073 62.218 62.100 0.076 0.000 1.126 174 T CB 1.178 70.086 68.868 0.068 0.000 0.916 174 T HN 0.533 nan 8.240 nan 0.000 0.529 175 V N 5.475 125.452 119.914 0.105 0.000 2.487 175 V HA 0.418 4.535 4.120 -0.006 0.000 0.298 175 V C -0.095 176.085 176.094 0.144 0.000 1.028 175 V CA -0.906 61.448 62.300 0.090 0.000 0.860 175 V CB 1.524 33.377 31.823 0.050 0.000 0.991 175 V HN 0.722 nan 8.190 nan 0.000 0.427 176 L N 4.941 126.223 121.223 0.098 0.000 2.334 176 L HA 0.690 5.027 4.340 -0.006 0.000 0.277 176 L C -0.540 176.373 176.870 0.072 0.000 1.075 176 L CA -0.754 54.146 54.840 0.100 0.000 0.804 176 L CB 1.665 43.759 42.059 0.059 0.000 1.174 176 L HN 0.326 nan 8.230 nan 0.000 0.438 177 V N 1.575 121.534 119.914 0.074 0.000 2.487 177 V HA 0.934 5.050 4.120 -0.006 0.000 0.298 177 V C 0.313 176.385 176.094 -0.038 0.000 1.028 177 V CA -0.237 62.070 62.300 0.012 0.000 0.860 177 V CB 1.346 33.180 31.823 0.019 0.000 0.991 177 V HN 1.016 nan 8.190 nan 0.000 0.427 178 G N 4.959 113.735 108.800 -0.041 0.000 2.342 178 G HA2 0.460 4.417 3.960 -0.006 0.000 0.297 178 G HA3 0.460 4.417 3.960 -0.006 0.000 0.297 178 G C -3.198 171.681 174.900 -0.035 0.000 1.313 178 G CA -0.581 44.490 45.100 -0.047 0.000 0.830 178 G HN 0.391 nan 8.290 nan 0.000 0.506 179 P HA 0.196 nan 4.420 nan 0.000 0.226 179 P C 0.184 177.471 177.300 -0.021 0.000 1.783 179 P CA 0.284 63.370 63.100 -0.023 0.000 0.980 179 P CB -0.036 31.653 31.700 -0.018 0.000 1.967 180 T N 1.621 116.161 114.554 -0.023 0.000 2.889 180 T HA 0.285 4.632 4.350 -0.006 0.000 0.291 180 T C -1.498 173.190 174.700 -0.021 0.000 0.995 180 T CA -1.907 60.179 62.100 -0.023 0.000 1.092 180 T CB 0.707 69.561 68.868 -0.023 0.000 0.954 180 T HN -0.022 nan 8.240 nan 0.000 0.506 181 P HA 0.075 nan 4.420 nan 0.000 0.223 181 P C -0.341 176.949 177.300 -0.017 0.000 1.151 181 P CA 0.511 63.599 63.100 -0.019 0.000 0.787 181 P CB 0.089 31.777 31.700 -0.020 0.000 0.788 182 V N -5.724 114.179 119.914 -0.018 0.000 3.178 182 V HA 0.458 4.575 4.120 -0.006 0.000 0.302 182 V C -1.034 175.049 176.094 -0.017 0.000 1.262 182 V CA -1.446 60.844 62.300 -0.017 0.000 1.030 182 V CB 1.697 33.511 31.823 -0.015 0.000 1.074 182 V HN -0.285 nan 8.190 nan 0.000 0.438 183 N N 1.741 120.431 118.700 -0.016 0.000 2.468 183 N HA 0.513 5.249 4.740 -0.006 0.000 0.265 183 N C -0.782 174.720 175.510 -0.014 0.000 1.199 183 N CA 0.288 53.329 53.050 -0.016 0.000 0.928 183 N CB 1.028 39.506 38.487 -0.015 0.000 1.059 183 N HN 0.722 nan 8.380 nan 0.000 0.467 184 I N 3.152 123.714 120.570 -0.014 0.000 2.436 184 I HA 0.280 4.447 4.170 -0.006 0.000 0.289 184 I C -0.262 175.849 176.117 -0.010 0.000 1.010 184 I CA -0.738 60.554 61.300 -0.014 0.000 1.098 184 I CB 1.658 39.648 38.000 -0.017 0.000 1.266 184 I HN 0.161 nan 8.210 nan 0.000 0.434 185 I N 5.663 126.227 120.570 -0.010 0.000 2.297 185 I HA 0.367 4.533 4.170 -0.006 0.000 0.291 185 I C 0.840 176.952 176.117 -0.009 0.000 1.033 185 I CA 0.081 61.377 61.300 -0.007 0.000 1.253 185 I CB 0.504 38.500 38.000 -0.007 0.000 1.396 185 I HN 0.617 nan 8.210 nan 0.000 0.476 186 G N 5.792 114.589 108.800 -0.005 0.000 2.568 186 G HA2 0.395 4.352 3.960 -0.006 0.000 0.293 186 G HA3 0.395 4.352 3.960 -0.006 0.000 0.293 186 G C 0.863 175.760 174.900 -0.004 0.000 1.347 186 G CA -0.520 44.576 45.100 -0.006 0.000 1.039 186 G HN 0.545 nan 8.290 nan 0.000 0.523 187 R N 0.128 120.626 120.500 -0.003 0.000 2.120 187 R HA -0.124 4.212 4.340 -0.006 0.000 0.234 187 R C 2.406 178.708 176.300 0.002 0.000 1.123 187 R CA 1.408 57.507 56.100 -0.002 0.000 0.975 187 R CB -0.167 30.133 30.300 -0.000 0.000 0.866 187 R HN 0.693 nan 8.270 nan 0.000 0.446 188 N N 1.276 119.981 118.700 0.007 0.000 2.205 188 N HA -0.193 4.544 4.740 -0.006 0.000 0.186 188 N C 1.550 177.067 175.510 0.011 0.000 1.015 188 N CA 1.483 54.541 53.050 0.012 0.000 0.862 188 N CB -0.300 38.198 38.487 0.019 0.000 0.986 188 N HN 0.294 nan 8.380 nan 0.000 0.429 189 L N -0.213 121.014 121.223 0.008 0.000 2.408 189 L HA 0.217 4.554 4.340 -0.006 0.000 0.215 189 L C 2.429 179.297 176.870 -0.004 0.000 1.081 189 L CA -0.015 54.829 54.840 0.007 0.000 0.840 189 L CB -0.161 41.905 42.059 0.010 0.000 1.002 189 L HN -0.007 nan 8.230 nan 0.000 0.468 190 L N 0.271 121.488 121.223 -0.011 0.000 2.079 190 L HA -0.200 4.137 4.340 -0.006 0.000 0.210 190 L C 2.853 179.709 176.870 -0.024 0.000 1.081 190 L CA 2.024 56.850 54.840 -0.024 0.000 0.752 190 L CB -0.959 41.087 42.059 -0.022 0.000 0.896 190 L HN 0.455 nan 8.230 nan 0.000 0.433 191 T N -3.484 111.063 114.554 -0.012 0.000 2.788 191 T HA -0.228 4.119 4.350 -0.006 0.000 0.268 191 T C 1.759 176.455 174.700 -0.005 0.000 1.044 191 T CA 0.996 63.091 62.100 -0.009 0.000 1.139 191 T CB -0.289 68.578 68.868 -0.001 0.000 0.867 191 T HN 0.379 nan 8.240 nan 0.000 0.454 192 Q N 0.910 120.710 119.800 0.001 0.000 2.224 192 Q HA 0.090 4.427 4.340 -0.006 0.000 0.203 192 Q C 2.365 178.372 176.000 0.012 0.000 0.970 192 Q CA 1.342 57.151 55.803 0.011 0.000 0.865 192 Q CB -0.405 28.345 28.738 0.019 0.000 0.922 192 Q HN 0.854 nan 8.270 nan 0.000 0.445 193 I N -4.148 116.414 120.570 -0.013 0.000 3.793 193 I HA 0.342 4.509 4.170 -0.006 0.000 0.315 193 I C 0.819 176.881 176.117 -0.091 0.000 1.275 193 I CA 0.575 61.848 61.300 -0.045 0.000 1.214 193 I CB 0.081 38.012 38.000 -0.114 0.000 1.018 193 I HN 0.137 nan 8.210 nan 0.000 0.439 194 G N 1.731 110.501 108.800 -0.049 0.000 2.149 194 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.235 194 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.235 194 G C 0.290 175.156 174.900 -0.057 0.000 1.018 194 G CA -0.030 45.046 45.100 -0.040 0.000 0.728 194 G HN 0.924 nan 8.290 nan 0.000 0.508 195 A N 0.154 122.935 122.820 -0.066 0.000 2.401 195 A HA 0.854 5.171 4.320 -0.006 0.000 0.259 195 A C 0.775 178.339 177.584 -0.034 0.000 1.103 195 A CA 1.035 53.036 52.037 -0.060 0.000 0.789 195 A CB 0.586 19.548 19.000 -0.063 0.000 1.035 195 A HN 1.871 nan 8.150 nan 0.000 0.491 196 T N -0.190 114.348 114.554 -0.027 0.000 2.906 196 T HA 0.597 4.943 4.350 -0.006 0.000 0.295 196 T C -0.758 173.940 174.700 -0.003 0.000 1.075 196 T CA -0.728 61.363 62.100 -0.015 0.000 1.005 196 T CB 1.076 69.933 68.868 -0.019 0.000 1.136 196 T HN 0.662 nan 8.240 nan 0.000 0.498 197 L N 2.016 123.247 121.223 0.014 0.000 2.307 197 L HA 0.600 4.937 4.340 -0.006 0.000 0.282 197 L C -0.621 176.281 176.870 0.053 0.000 1.051 197 L CA -0.327 54.543 54.840 0.051 0.000 0.804 197 L CB 0.806 42.911 42.059 0.077 0.000 1.197 197 L HN 0.757 nan 8.230 nan 0.000 0.431 198 N N 4.948 123.697 118.700 0.080 0.000 2.249 198 N HA 0.626 5.362 4.740 -0.006 0.000 0.296 198 N C -1.389 174.214 175.510 0.154 0.000 1.051 198 N CA -0.198 52.869 53.050 0.028 0.000 0.815 198 N CB 2.333 40.822 38.487 0.003 0.000 1.487 198 N HN 0.509 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.937 119.950 -0.021 0.000 2.286 199 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 199 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 199 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574