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 2qci_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADN TVIEEMSLPG RWKPKMIGGI 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 0.000 177.311 177.300 0.019 0.000 1.155 101 P CA 0.000 63.120 63.100 0.033 0.000 0.800 101 P CB 0.000 31.721 31.700 0.036 0.000 0.726 102 Q N 1.136 120.951 119.800 0.025 0.000 2.368 102 Q HA 0.603 4.941 4.340 -0.004 0.000 0.263 102 Q C -1.042 174.978 176.000 0.032 0.000 1.009 102 Q CA -0.559 55.260 55.803 0.025 0.000 0.818 102 Q CB 0.736 29.493 28.738 0.031 0.000 1.239 102 Q HN 0.376 nan 8.270 nan 0.000 0.464 103 I N 4.277 124.860 120.570 0.022 0.000 2.330 103 I HA 0.255 4.422 4.170 -0.004 0.000 0.289 103 I C 0.680 176.809 176.117 0.020 0.000 1.001 103 I CA -0.655 60.660 61.300 0.025 0.000 1.193 103 I CB 1.532 39.538 38.000 0.011 0.000 1.345 103 I HN 0.668 nan 8.210 nan 0.000 0.461 104 T N 3.647 118.231 114.554 0.051 0.000 2.788 104 T HA 0.470 4.818 4.350 -0.004 0.000 0.280 104 T C 0.429 175.099 174.700 -0.050 0.000 0.984 104 T CA -0.537 61.575 62.100 0.020 0.000 0.972 104 T CB 1.291 70.270 68.868 0.185 0.000 1.039 104 T HN 0.497 nan 8.240 nan 0.000 0.530 105 L N -0.597 120.476 121.223 -0.251 0.000 3.168 105 L HA 0.340 4.677 4.340 -0.004 0.000 0.277 105 L C 0.935 177.651 176.870 -0.257 0.000 1.245 105 L CA -0.550 54.148 54.840 -0.238 0.000 1.035 105 L CB -0.071 41.827 42.059 -0.267 0.000 1.399 105 L HN 0.754 nan 8.230 nan 0.000 0.580 106 W N 1.091 122.385 121.300 -0.009 0.000 2.425 106 W HA -0.013 4.645 4.660 -0.003 0.000 0.277 106 W C 1.013 177.526 176.519 -0.009 0.000 1.231 106 W CA 0.340 57.679 57.345 -0.010 0.000 1.248 106 W CB 0.117 29.573 29.460 -0.007 0.000 1.117 106 W HN -0.013 nan 8.180 nan 0.000 0.568 107 K N -0.124 120.380 120.400 0.174 0.000 2.352 107 K HA 0.440 4.758 4.320 -0.004 0.000 0.240 107 K C -0.156 176.468 176.600 0.041 0.000 1.017 107 K CA -1.209 55.136 56.287 0.096 0.000 0.851 107 K CB 1.457 34.011 32.500 0.090 0.000 1.261 107 K HN -0.351 nan 8.250 nan 0.000 0.451 108 R N 2.182 122.696 120.500 0.025 0.000 2.538 108 R HA 0.029 4.366 4.340 -0.004 0.000 0.282 108 R C -1.972 174.331 176.300 0.006 0.000 1.009 108 R CA -1.023 55.080 56.100 0.005 0.000 1.063 108 R CB -0.035 30.267 30.300 0.003 0.000 0.945 108 R HN 0.311 nan 8.270 nan 0.000 0.414 109 P HA 0.062 nan 4.420 nan 0.000 0.244 109 P C -0.707 176.592 177.300 -0.001 0.000 1.769 109 P CA 0.169 63.268 63.100 -0.002 0.000 1.102 109 P CB 0.099 31.791 31.700 -0.014 0.000 1.937 110 L N 3.057 124.283 121.223 0.005 0.000 2.326 110 L HA 0.456 4.793 4.340 -0.004 0.000 0.278 110 L C 0.932 177.807 176.870 0.008 0.000 1.092 110 L CA -0.725 54.117 54.840 0.005 0.000 0.810 110 L CB 1.397 43.460 42.059 0.006 0.000 1.153 110 L HN 0.124 nan 8.230 nan 0.000 0.439 111 V N -0.755 119.163 119.914 0.007 0.000 3.102 111 V HA 0.582 4.700 4.120 -0.004 0.000 0.312 111 V C -0.080 176.021 176.094 0.011 0.000 1.135 111 V CA -0.691 61.616 62.300 0.012 0.000 1.022 111 V CB 1.876 33.708 31.823 0.015 0.000 1.056 111 V HN 0.634 nan 8.190 nan 0.000 0.436 112 T N 4.229 118.792 114.554 0.015 0.000 2.832 112 T HA 0.633 4.980 4.350 -0.004 0.000 0.296 112 T C 0.051 174.760 174.700 0.015 0.000 0.968 112 T CA 0.174 62.281 62.100 0.012 0.000 1.107 112 T CB 0.314 69.189 68.868 0.012 0.000 0.916 112 T HN 0.905 nan 8.240 nan 0.000 0.517 113 I N -0.038 120.537 120.570 0.008 0.000 2.797 113 I HA 0.767 4.935 4.170 -0.004 0.000 0.307 113 I C -0.509 175.610 176.117 0.002 0.000 1.033 113 I CA -1.204 60.101 61.300 0.008 0.000 1.071 113 I CB 2.032 40.034 38.000 0.003 0.000 1.255 113 I HN 0.361 nan 8.210 nan 0.000 0.445 114 K N 5.147 125.549 120.400 0.002 0.000 2.507 114 K HA 0.662 4.980 4.320 -0.004 0.000 0.252 114 K C -1.985 174.609 176.600 -0.009 0.000 0.943 114 K CA -0.663 55.622 56.287 -0.004 0.000 0.808 114 K CB 2.317 34.816 32.500 -0.002 0.000 1.142 114 K HN 0.861 nan 8.250 nan 0.000 0.426 115 I N 2.491 123.051 120.570 -0.018 0.000 2.607 115 I HA 0.354 4.521 4.170 -0.004 0.000 0.290 115 I C 0.355 176.451 176.117 -0.035 0.000 1.129 115 I CA 0.039 61.322 61.300 -0.028 0.000 1.042 115 I CB 1.854 39.833 38.000 -0.034 0.000 1.242 115 I HN 0.892 nan 8.210 nan 0.000 0.421 116 G N 4.682 113.460 108.800 -0.037 0.000 2.321 116 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.287 116 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.287 116 G C 1.035 175.919 174.900 -0.027 0.000 1.018 116 G CA 0.571 45.648 45.100 -0.038 0.000 0.855 116 G HN 2.102 nan 8.290 nan 0.000 0.507 117 G N -2.155 106.633 108.800 -0.020 0.000 2.162 117 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.260 117 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.260 117 G C 0.179 175.070 174.900 -0.015 0.000 0.976 117 G CA 1.185 46.276 45.100 -0.015 0.000 0.655 117 G HN 1.270 nan 8.290 nan 0.000 0.533 118 Q N -0.475 119.314 119.800 -0.018 0.000 2.337 118 Q HA 0.708 5.045 4.340 -0.004 0.000 0.266 118 Q C 0.242 176.233 176.000 -0.015 0.000 1.023 118 Q CA -0.842 54.950 55.803 -0.017 0.000 0.829 118 Q CB 1.969 30.694 28.738 -0.022 0.000 1.306 118 Q HN 0.330 nan 8.270 nan 0.000 0.449 119 L N 2.280 123.496 121.223 -0.011 0.000 2.349 119 L HA 0.461 4.799 4.340 -0.004 0.000 0.275 119 L C -0.078 176.786 176.870 -0.010 0.000 1.115 119 L CA -0.097 54.738 54.840 -0.008 0.000 0.820 119 L CB 0.431 42.487 42.059 -0.005 0.000 1.135 119 L HN 0.481 nan 8.230 nan 0.000 0.445 120 K N 1.732 122.127 120.400 -0.009 0.000 2.480 120 K HA 0.409 4.727 4.320 -0.004 0.000 0.258 120 K C -1.185 175.411 176.600 -0.005 0.000 0.990 120 K CA -0.897 55.384 56.287 -0.010 0.000 0.857 120 K CB 2.611 35.102 32.500 -0.015 0.000 1.384 120 K HN 0.461 nan 8.250 nan 0.000 0.446 121 E N 0.824 121.021 120.200 -0.005 0.000 2.231 121 E HA 0.589 4.936 4.350 -0.004 0.000 0.277 121 E C -1.525 175.072 176.600 -0.005 0.000 0.999 121 E CA -0.586 55.813 56.400 -0.003 0.000 0.827 121 E CB 1.405 31.104 29.700 -0.002 0.000 1.101 121 E HN 0.619 nan 8.360 nan 0.000 0.393 122 A N 3.711 126.529 122.820 -0.003 0.000 2.572 122 A HA 0.480 4.797 4.320 -0.004 0.000 0.295 122 A C -1.794 175.787 177.584 -0.006 0.000 1.072 122 A CA -0.773 51.261 52.037 -0.006 0.000 0.691 122 A CB 1.349 20.345 19.000 -0.006 0.000 1.291 122 A HN 0.545 nan 8.150 nan 0.000 0.404 123 L N 1.669 122.887 121.223 -0.009 0.000 2.264 123 L HA 0.536 4.874 4.340 -0.004 0.000 0.289 123 L C -0.677 176.185 176.870 -0.014 0.000 1.044 123 L CA -0.244 54.590 54.840 -0.011 0.000 0.807 123 L CB 0.585 42.636 42.059 -0.014 0.000 1.192 123 L HN 0.582 nan 8.230 nan 0.000 0.425 124 L N 5.123 126.338 121.223 -0.015 0.000 2.433 124 L HA 0.241 4.578 4.340 -0.004 0.000 0.275 124 L C -0.372 176.485 176.870 -0.022 0.000 1.128 124 L CA 0.096 54.925 54.840 -0.019 0.000 0.875 124 L CB 0.184 42.231 42.059 -0.021 0.000 1.171 124 L HN 0.601 nan 8.230 nan 0.000 0.463 125 D N 1.923 122.310 120.400 -0.022 0.000 2.420 125 D HA 0.101 4.739 4.640 -0.004 0.000 0.255 125 D C 1.145 177.432 176.300 -0.023 0.000 1.185 125 D CA -0.375 53.610 54.000 -0.024 0.000 0.904 125 D CB 1.383 42.169 40.800 -0.024 0.000 1.102 125 D HN 0.578 nan 8.370 nan 0.000 0.534 126 T N -0.415 114.125 114.554 -0.024 0.000 3.007 126 T HA 0.011 4.358 4.350 -0.004 0.000 0.270 126 T C 1.702 176.391 174.700 -0.019 0.000 1.107 126 T CA 0.728 62.817 62.100 -0.019 0.000 1.118 126 T CB 0.061 68.919 68.868 -0.015 0.000 0.889 126 T HN 0.289 nan 8.240 nan 0.000 0.506 127 G N 0.636 109.420 108.800 -0.025 0.000 2.985 127 G HA2 0.489 4.447 3.960 -0.004 0.000 0.209 127 G HA3 0.489 4.447 3.960 -0.004 0.000 0.209 127 G C 0.426 175.309 174.900 -0.028 0.000 1.165 127 G CA 0.013 45.097 45.100 -0.027 0.000 0.776 127 G HN 0.814 nan 8.290 nan 0.000 0.541 128 A N 0.438 123.244 122.820 -0.025 0.000 2.260 128 A HA 0.529 4.847 4.320 -0.004 0.000 0.314 128 A C 0.672 178.247 177.584 -0.015 0.000 1.257 128 A CA -0.503 51.520 52.037 -0.024 0.000 0.871 128 A CB 0.851 19.838 19.000 -0.023 0.000 1.166 128 A HN 0.051 nan 8.150 nan 0.000 0.522 129 D N 1.139 121.531 120.400 -0.013 0.000 2.144 129 D HA -0.050 4.588 4.640 -0.004 0.000 0.200 129 D C 0.247 176.547 176.300 0.001 0.000 0.978 129 D CA 1.465 55.463 54.000 -0.004 0.000 0.833 129 D CB 0.200 41.001 40.800 0.000 0.000 0.961 129 D HN 0.602 nan 8.370 nan 0.000 0.470 130 N N -0.562 118.139 118.700 0.000 0.000 2.380 130 N HA 0.242 4.980 4.740 -0.004 0.000 0.290 130 N C -0.743 174.770 175.510 0.005 0.000 1.236 130 N CA -0.330 52.725 53.050 0.009 0.000 0.780 130 N CB 1.648 40.145 38.487 0.017 0.000 1.438 130 N HN -0.259 nan 8.380 nan 0.000 0.491 131 T N 0.780 115.341 114.554 0.012 0.000 2.771 131 T HA 0.447 4.795 4.350 -0.004 0.000 0.291 131 T C -0.148 174.559 174.700 0.012 0.000 0.954 131 T CA -0.347 61.759 62.100 0.009 0.000 1.045 131 T CB 0.559 69.435 68.868 0.013 0.000 0.917 131 T HN 0.141 nan 8.240 nan 0.000 0.484 132 V N 5.441 125.356 119.914 0.002 0.000 2.525 132 V HA 0.529 4.647 4.120 -0.004 0.000 0.299 132 V C -0.580 175.510 176.094 -0.007 0.000 1.034 132 V CA -0.934 61.367 62.300 0.000 0.000 0.863 132 V CB 1.596 33.414 31.823 -0.008 0.000 0.999 132 V HN 0.716 nan 8.190 nan 0.000 0.423 133 I N 2.339 122.903 120.570 -0.009 0.000 2.740 133 I HA 0.511 4.679 4.170 -0.004 0.000 0.303 133 I C 0.470 176.571 176.117 -0.027 0.000 1.044 133 I CA -0.838 60.450 61.300 -0.020 0.000 1.064 133 I CB 2.222 40.207 38.000 -0.026 0.000 1.249 133 I HN 0.669 nan 8.210 nan 0.000 0.433 134 E N 1.470 121.652 120.200 -0.029 0.000 2.422 134 E HA -0.000 4.347 4.350 -0.004 0.000 0.260 134 E C -0.204 176.370 176.600 -0.043 0.000 1.108 134 E CA -0.225 56.156 56.400 -0.032 0.000 0.943 134 E CB 0.473 30.157 29.700 -0.027 0.000 0.961 134 E HN 0.395 nan 8.360 nan 0.000 0.443 135 E N 2.417 122.591 120.200 -0.044 0.000 2.652 135 E HA -0.041 4.306 4.350 -0.004 0.000 0.255 135 E C -0.664 175.901 176.600 -0.059 0.000 0.952 135 E CA 0.834 57.201 56.400 -0.055 0.000 0.947 135 E CB 0.089 29.760 29.700 -0.048 0.000 0.912 135 E HN 0.446 nan 8.360 nan 0.000 0.489 136 M N 1.229 120.781 119.600 -0.080 0.000 2.833 136 M HA 0.462 4.940 4.480 -0.004 0.000 0.270 136 M C -1.225 175.003 176.300 -0.120 0.000 1.209 136 M CA -0.865 54.382 55.300 -0.087 0.000 0.826 136 M CB 1.638 34.185 32.600 -0.089 0.000 1.657 136 M HN 0.151 nan 8.290 nan 0.000 0.492 137 S N 1.573 117.208 115.700 -0.109 0.000 2.499 137 S HA 0.783 5.251 4.470 -0.004 0.000 0.279 137 S C -0.711 173.767 174.600 -0.203 0.000 1.219 137 S CA -0.690 57.437 58.200 -0.123 0.000 1.062 137 S CB 0.590 63.755 63.200 -0.059 0.000 0.978 137 S HN 0.487 nan 8.310 nan 0.000 0.489 138 L N 3.957 124.979 121.223 -0.335 0.000 2.354 138 L HA 0.580 4.918 4.340 -0.004 0.000 0.264 138 L C -2.143 174.604 176.870 -0.204 0.000 1.008 138 L CA -2.179 52.405 54.840 -0.427 0.000 0.819 138 L CB 1.983 43.476 42.059 -0.944 0.000 1.339 138 L HN 0.422 nan 8.230 nan 0.000 0.420 139 P HA 0.448 nan 4.420 nan 0.000 0.276 139 P C 0.001 177.410 177.300 0.181 0.000 1.244 139 P CA 0.186 63.319 63.100 0.054 0.000 0.801 139 P CB 1.281 33.001 31.700 0.032 0.000 1.006 140 G N 0.930 109.845 108.800 0.192 0.000 2.698 140 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.225 140 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.225 140 G C -0.740 174.317 174.900 0.262 0.000 1.345 140 G CA -0.807 44.414 45.100 0.202 0.000 0.871 140 G HN 0.716 nan 8.290 nan 0.000 0.540 141 R N -0.210 120.387 120.500 0.161 0.000 2.528 141 R HA 0.565 4.903 4.340 -0.004 0.000 0.271 141 R C 0.356 176.676 176.300 0.033 0.000 1.056 141 R CA 0.091 56.228 56.100 0.062 0.000 1.117 141 R CB 0.887 31.163 30.300 -0.040 0.000 1.085 141 R HN 0.731 nan 8.270 nan 0.000 0.530 142 W N 1.056 122.189 121.300 -0.279 0.000 2.902 142 W HA 0.552 5.209 4.660 -0.005 0.000 0.346 142 W C -1.101 175.266 176.519 -0.253 0.000 1.139 142 W CA -1.062 55.990 57.345 -0.487 0.000 1.139 142 W CB 0.662 29.540 29.460 -0.971 0.000 1.439 142 W HN 0.488 nan 8.180 nan 0.000 0.558 143 K N 1.877 122.292 120.400 0.026 0.000 2.395 143 K HA 0.614 4.932 4.320 -0.004 0.000 0.247 143 K C -2.762 173.947 176.600 0.181 0.000 0.973 143 K CA -1.712 54.548 56.287 -0.043 0.000 0.828 143 K CB 2.566 35.043 32.500 -0.039 0.000 1.272 143 K HN 0.067 nan 8.250 nan 0.000 0.439 144 P HA 0.256 nan 4.420 nan 0.000 0.282 144 P C -1.546 175.833 177.300 0.131 0.000 1.249 144 P CA -0.360 62.865 63.100 0.208 0.000 0.806 144 P CB 1.173 32.940 31.700 0.112 0.000 0.984 145 K N 1.906 122.387 120.400 0.134 0.000 2.542 145 K HA 0.516 4.834 4.320 -0.004 0.000 0.259 145 K C -1.190 175.476 176.600 0.109 0.000 0.932 145 K CA -0.614 55.734 56.287 0.101 0.000 0.820 145 K CB 1.819 34.372 32.500 0.088 0.000 1.345 145 K HN 0.396 nan 8.250 nan 0.000 0.432 146 M N 5.452 125.127 119.600 0.125 0.000 2.294 146 M HA 0.487 4.965 4.480 -0.004 0.000 0.335 146 M C -0.485 175.950 176.300 0.225 0.000 1.079 146 M CA -0.940 54.474 55.300 0.190 0.000 0.982 146 M CB 1.349 34.069 32.600 0.199 0.000 1.651 146 M HN 0.532 nan 8.290 nan 0.000 0.437 147 I N -0.611 120.063 120.570 0.173 0.000 2.689 147 I HA 0.920 5.087 4.170 -0.004 0.000 0.299 147 I C -0.288 175.675 176.117 -0.257 0.000 1.059 147 I CA -0.881 60.431 61.300 0.021 0.000 1.055 147 I CB 2.154 40.143 38.000 -0.018 0.000 1.243 147 I HN 0.680 nan 8.210 nan 0.000 0.425 148 G N 3.006 111.431 108.800 -0.625 0.000 2.437 148 G HA2 0.661 4.618 3.960 -0.004 0.000 0.315 148 G HA3 0.661 4.618 3.960 -0.004 0.000 0.315 148 G C -0.359 174.201 174.900 -0.567 0.000 1.210 148 G CA -0.484 43.840 45.100 -1.293 0.000 0.943 148 G HN 1.068 nan 8.290 nan 0.000 0.471 149 G N 0.868 109.424 108.800 -0.406 0.000 3.107 149 G HA2 0.550 4.507 3.960 -0.004 0.000 0.232 149 G HA3 0.550 4.507 3.960 -0.004 0.000 0.232 149 G C -0.398 174.400 174.900 -0.170 0.000 1.339 149 G CA -1.026 43.942 45.100 -0.220 0.000 1.033 149 G HN 0.662 nan 8.290 nan 0.000 0.567 150 I N 0.831 121.339 120.570 -0.104 0.000 2.556 150 I HA 0.342 4.509 4.170 -0.004 0.000 0.284 150 I C 1.446 177.529 176.117 -0.057 0.000 1.114 150 I CA 1.853 63.112 61.300 -0.068 0.000 1.418 150 I CB 1.033 39.003 38.000 -0.050 0.000 1.394 150 I HN 0.972 nan 8.210 nan 0.000 0.552 151 G N 3.908 112.686 108.800 -0.037 0.000 2.308 151 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.221 151 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.221 151 G C 0.464 175.360 174.900 -0.006 0.000 1.032 151 G CA -0.211 44.878 45.100 -0.019 0.000 0.623 151 G HN 1.552 nan 8.290 nan 0.000 0.506 152 G N -1.282 107.496 108.800 -0.037 0.000 2.315 152 G HA2 0.463 4.420 3.960 -0.004 0.000 0.296 152 G HA3 0.463 4.420 3.960 -0.004 0.000 0.296 152 G C -0.707 174.151 174.900 -0.070 0.000 1.289 152 G CA -0.167 44.953 45.100 0.034 0.000 0.996 152 G HN 0.998 nan 8.290 nan 0.000 0.487 153 F N 0.593 120.545 119.950 0.003 0.000 2.377 153 F HA 0.796 5.323 4.527 -0.001 0.000 0.328 153 F C 1.170 176.972 175.800 0.004 0.000 1.094 153 F CA -0.026 57.977 58.000 0.004 0.000 1.093 153 F CB 1.569 40.574 39.000 0.007 0.000 1.214 153 F HN 0.609 nan 8.300 nan 0.000 0.518 154 I N -1.310 119.357 120.570 0.162 0.000 2.865 154 I HA 0.551 4.719 4.170 -0.004 0.000 0.302 154 I C -1.380 174.805 176.117 0.113 0.000 1.140 154 I CA -1.231 60.131 61.300 0.103 0.000 1.021 154 I CB 2.295 40.318 38.000 0.038 0.000 1.233 154 I HN 0.369 nan 8.210 nan 0.000 0.427 155 K N 3.461 123.909 120.400 0.081 0.000 2.205 155 K HA 0.617 4.935 4.320 -0.004 0.000 0.279 155 K C -0.523 176.095 176.600 0.030 0.000 1.027 155 K CA -0.608 55.721 56.287 0.070 0.000 0.932 155 K CB 1.866 34.406 32.500 0.067 0.000 1.032 155 K HN 0.583 nan 8.250 nan 0.000 0.466 156 V N -0.317 119.615 119.914 0.030 0.000 3.141 156 V HA 0.561 4.678 4.120 -0.004 0.000 0.312 156 V C -0.797 175.265 176.094 -0.054 0.000 1.157 156 V CA -1.365 60.923 62.300 -0.021 0.000 1.041 156 V CB 1.907 33.733 31.823 0.005 0.000 1.071 156 V HN 0.672 nan 8.190 nan 0.000 0.441 157 R N 1.624 122.015 120.500 -0.183 0.000 2.229 157 R HA 0.466 4.804 4.340 -0.004 0.000 0.328 157 R C -0.630 175.629 176.300 -0.069 0.000 1.009 157 R CA -0.379 55.527 56.100 -0.323 0.000 0.864 157 R CB 1.608 31.355 30.300 -0.921 0.000 1.085 157 R HN 0.885 nan 8.270 nan 0.000 0.453 158 Q N 3.532 123.355 119.800 0.037 0.000 2.331 158 Q HA 0.200 4.537 4.340 -0.004 0.000 0.257 158 Q C -1.452 174.534 176.000 -0.024 0.000 0.957 158 Q CA -0.472 55.365 55.803 0.057 0.000 0.923 158 Q CB 0.719 29.506 28.738 0.081 0.000 1.212 158 Q HN 0.510 nan 8.270 nan 0.000 0.443 159 Y N 2.511 122.879 120.300 0.114 0.000 2.331 159 Y HA 0.305 4.853 4.550 -0.003 0.000 0.338 159 Y C -0.232 175.711 175.900 0.072 0.000 0.992 159 Y CA -0.779 57.386 58.100 0.109 0.000 1.121 159 Y CB 1.429 39.935 38.460 0.077 0.000 1.184 159 Y HN 0.589 nan 8.280 nan 0.000 0.469 160 D N 1.964 122.479 120.400 0.192 0.000 2.229 160 D HA 0.160 4.798 4.640 -0.004 0.000 0.249 160 D C -0.175 176.192 176.300 0.112 0.000 1.027 160 D CA -0.384 53.690 54.000 0.122 0.000 0.923 160 D CB 1.420 42.268 40.800 0.080 0.000 1.174 160 D HN 0.603 nan 8.370 nan 0.000 0.443 161 Q N 0.104 119.951 119.800 0.079 0.000 2.463 161 Q HA -0.164 4.173 4.340 -0.004 0.000 0.299 161 Q C -0.923 175.113 176.000 0.059 0.000 1.353 161 Q CA 0.235 56.074 55.803 0.060 0.000 0.828 161 Q CB -0.574 28.196 28.738 0.054 0.000 1.157 161 Q HN 0.348 nan 8.270 nan 0.000 0.436 162 I N 1.431 122.036 120.570 0.059 0.000 2.365 162 I HA 0.277 4.444 4.170 -0.004 0.000 0.291 162 I C 0.906 177.037 176.117 0.023 0.000 1.004 162 I CA -0.450 60.873 61.300 0.038 0.000 1.311 162 I CB 1.053 39.071 38.000 0.031 0.000 1.401 162 I HN 0.196 nan 8.210 nan 0.000 0.491 163 I N 7.161 127.739 120.570 0.013 0.000 2.471 163 I HA 0.278 4.445 4.170 -0.004 0.000 0.286 163 I C 0.121 176.240 176.117 0.004 0.000 1.079 163 I CA 0.221 61.528 61.300 0.010 0.000 1.398 163 I CB 0.702 38.706 38.000 0.008 0.000 1.403 163 I HN 0.433 nan 8.210 nan 0.000 0.530 164 I N 5.780 126.356 120.570 0.010 0.000 2.644 164 I HA 0.324 4.491 4.170 -0.004 0.000 0.291 164 I C -0.967 175.161 176.117 0.018 0.000 1.180 164 I CA -0.506 60.799 61.300 0.008 0.000 1.040 164 I CB 2.041 40.045 38.000 0.006 0.000 1.255 164 I HN 0.518 nan 8.210 nan 0.000 0.422 165 E N 6.985 127.195 120.200 0.017 0.000 2.249 165 E HA 0.585 4.933 4.350 -0.004 0.000 0.280 165 E C -1.412 175.210 176.600 0.037 0.000 1.016 165 E CA -0.285 56.132 56.400 0.029 0.000 0.830 165 E CB 1.276 30.986 29.700 0.018 0.000 1.081 165 E HN 0.506 nan 8.360 nan 0.000 0.395 166 I N 3.857 124.466 120.570 0.064 0.000 2.439 166 I HA 0.391 4.559 4.170 -0.004 0.000 0.283 166 I C -0.019 176.158 176.117 0.100 0.000 1.023 166 I CA -0.754 60.582 61.300 0.059 0.000 1.100 166 I CB 1.751 39.775 38.000 0.039 0.000 1.238 166 I HN 0.779 nan 8.210 nan 0.000 0.445 167 A N 4.689 127.557 122.820 0.079 0.000 2.783 167 A HA -0.095 4.222 4.320 -0.004 0.000 0.292 167 A C 1.496 179.184 177.584 0.174 0.000 1.495 167 A CA 1.058 53.159 52.037 0.107 0.000 0.787 167 A CB -1.857 17.196 19.000 0.088 0.000 1.017 167 A HN 1.918 nan 8.150 nan 0.000 0.516 168 G N -2.375 106.483 108.800 0.097 0.000 2.184 168 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.264 168 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.264 168 G C -0.035 174.826 174.900 -0.066 0.000 0.975 168 G CA 0.734 45.845 45.100 0.017 0.000 0.642 168 G HN 1.535 nan 8.290 nan 0.000 0.536 169 H N 0.591 119.662 119.070 0.002 0.000 2.459 169 H HA 0.345 4.899 4.556 -0.004 0.000 0.332 169 H C 0.155 175.485 175.328 0.002 0.000 1.094 169 H CA -0.535 55.515 56.048 0.003 0.000 1.224 169 H CB 1.141 30.905 29.762 0.003 0.000 1.449 169 H HN 0.160 nan 8.280 nan 0.000 0.484 170 K N 1.863 122.310 120.400 0.078 0.000 2.322 170 K HA 0.493 4.811 4.320 -0.004 0.000 0.283 170 K C -0.430 176.206 176.600 0.060 0.000 1.042 170 K CA -0.335 55.983 56.287 0.051 0.000 0.958 170 K CB 1.072 33.584 32.500 0.022 0.000 0.984 170 K HN 0.573 nan 8.250 nan 0.000 0.473 171 A N 3.712 126.559 122.820 0.045 0.000 2.469 171 A HA 0.768 5.086 4.320 -0.004 0.000 0.299 171 A C -0.934 176.667 177.584 0.028 0.000 1.098 171 A CA -0.853 51.206 52.037 0.037 0.000 0.737 171 A CB 1.039 20.059 19.000 0.035 0.000 1.312 171 A HN 0.694 nan 8.150 nan 0.000 0.414 172 I N 1.190 121.776 120.570 0.027 0.000 2.529 172 I HA 0.617 4.785 4.170 -0.004 0.000 0.284 172 I C 0.321 176.457 176.117 0.031 0.000 1.088 172 I CA -0.137 61.179 61.300 0.027 0.000 1.062 172 I CB 1.884 39.899 38.000 0.025 0.000 1.218 172 I HN 0.985 nan 8.210 nan 0.000 0.442 173 G N 3.225 112.046 108.800 0.036 0.000 2.494 173 G HA2 0.362 4.320 3.960 -0.004 0.000 0.308 173 G HA3 0.362 4.320 3.960 -0.004 0.000 0.308 173 G C -1.260 173.672 174.900 0.053 0.000 1.263 173 G CA -0.427 44.697 45.100 0.040 0.000 0.840 173 G HN 0.252 nan 8.290 nan 0.000 0.479 174 T N 0.534 115.121 114.554 0.055 0.000 2.832 174 T HA 0.509 4.857 4.350 -0.004 0.000 0.296 174 T C -0.258 174.486 174.700 0.074 0.000 0.968 174 T CA 0.058 62.202 62.100 0.074 0.000 1.107 174 T CB 1.202 70.109 68.868 0.064 0.000 0.916 174 T HN 0.514 nan 8.240 nan 0.000 0.517 175 V N 5.449 125.426 119.914 0.105 0.000 2.487 175 V HA 0.410 4.528 4.120 -0.004 0.000 0.298 175 V C -0.128 176.052 176.094 0.142 0.000 1.028 175 V CA -0.903 61.453 62.300 0.092 0.000 0.860 175 V CB 1.561 33.417 31.823 0.055 0.000 0.991 175 V HN 0.727 nan 8.190 nan 0.000 0.427 176 L N 5.102 126.381 121.223 0.093 0.000 2.312 176 L HA 0.644 4.982 4.340 -0.004 0.000 0.281 176 L C -0.531 176.379 176.870 0.065 0.000 1.070 176 L CA -0.702 54.191 54.840 0.089 0.000 0.805 176 L CB 1.646 43.736 42.059 0.050 0.000 1.174 176 L HN 0.334 nan 8.230 nan 0.000 0.434 177 V N 2.157 122.112 119.914 0.068 0.000 2.448 177 V HA 0.920 5.038 4.120 -0.004 0.000 0.295 177 V C 0.387 176.458 176.094 -0.038 0.000 1.025 177 V CA -0.218 62.090 62.300 0.014 0.000 0.859 177 V CB 1.238 33.077 31.823 0.026 0.000 0.988 177 V HN 1.020 nan 8.190 nan 0.000 0.431 178 G N 5.180 113.957 108.800 -0.038 0.000 2.428 178 G HA2 0.467 4.425 3.960 -0.004 0.000 0.304 178 G HA3 0.467 4.425 3.960 -0.004 0.000 0.304 178 G C -3.201 171.680 174.900 -0.032 0.000 1.303 178 G CA -0.563 44.511 45.100 -0.045 0.000 0.825 178 G HN 0.395 nan 8.290 nan 0.000 0.484 179 P HA 0.216 nan 4.420 nan 0.000 0.225 179 P C 0.093 177.381 177.300 -0.019 0.000 1.813 179 P CA 0.244 63.332 63.100 -0.021 0.000 1.013 179 P CB 0.096 31.786 31.700 -0.015 0.000 1.961 180 T N 1.832 116.373 114.554 -0.021 0.000 2.889 180 T HA 0.317 4.665 4.350 -0.004 0.000 0.291 180 T C -1.471 173.217 174.700 -0.020 0.000 0.995 180 T CA -1.877 60.209 62.100 -0.022 0.000 1.092 180 T CB 0.689 69.543 68.868 -0.022 0.000 0.954 180 T HN -0.012 nan 8.240 nan 0.000 0.506 181 P HA 0.105 nan 4.420 nan 0.000 0.223 181 P C -0.305 176.986 177.300 -0.016 0.000 1.151 181 P CA 0.412 63.502 63.100 -0.017 0.000 0.787 181 P CB 0.051 31.741 31.700 -0.018 0.000 0.788 182 V N -4.986 114.918 119.914 -0.017 0.000 3.087 182 V HA 0.492 4.610 4.120 -0.004 0.000 0.306 182 V C -1.021 175.063 176.094 -0.017 0.000 1.187 182 V CA -1.425 60.865 62.300 -0.016 0.000 0.999 182 V CB 1.880 33.694 31.823 -0.015 0.000 1.049 182 V HN -0.268 nan 8.190 nan 0.000 0.431 183 N N 2.111 120.802 118.700 -0.015 0.000 2.483 183 N HA 0.534 5.271 4.740 -0.004 0.000 0.264 183 N C -0.831 174.671 175.510 -0.014 0.000 1.197 183 N CA 0.316 53.357 53.050 -0.015 0.000 0.927 183 N CB 1.183 39.661 38.487 -0.015 0.000 1.065 183 N HN 0.737 nan 8.380 nan 0.000 0.461 184 I N 2.893 123.455 120.570 -0.014 0.000 2.465 184 I HA 0.267 4.435 4.170 -0.004 0.000 0.291 184 I C -0.351 175.760 176.117 -0.010 0.000 1.014 184 I CA -0.618 60.674 61.300 -0.014 0.000 1.093 184 I CB 1.756 39.745 38.000 -0.018 0.000 1.267 184 I HN 0.226 nan 8.210 nan 0.000 0.431 185 I N 5.729 126.293 120.570 -0.010 0.000 2.297 185 I HA 0.380 4.548 4.170 -0.004 0.000 0.291 185 I C 0.856 176.967 176.117 -0.010 0.000 1.033 185 I CA -0.029 61.266 61.300 -0.008 0.000 1.253 185 I CB 0.253 38.248 38.000 -0.008 0.000 1.396 185 I HN 0.614 nan 8.210 nan 0.000 0.476 186 G N 5.779 114.575 108.800 -0.007 0.000 2.537 186 G HA2 0.376 4.333 3.960 -0.004 0.000 0.297 186 G HA3 0.376 4.333 3.960 -0.004 0.000 0.297 186 G C 0.857 175.754 174.900 -0.006 0.000 1.310 186 G CA -0.533 44.562 45.100 -0.008 0.000 1.027 186 G HN 0.563 nan 8.290 nan 0.000 0.505 187 R N 0.113 120.610 120.500 -0.005 0.000 2.152 187 R HA -0.115 4.223 4.340 -0.004 0.000 0.232 187 R C 2.385 178.685 176.300 0.000 0.000 1.117 187 R CA 1.274 57.371 56.100 -0.004 0.000 0.981 187 R CB -0.145 30.153 30.300 -0.003 0.000 0.870 187 R HN 0.700 nan 8.270 nan 0.000 0.451 188 N N 1.318 120.021 118.700 0.005 0.000 2.205 188 N HA -0.197 4.540 4.740 -0.004 0.000 0.186 188 N C 1.512 177.028 175.510 0.009 0.000 1.015 188 N CA 1.489 54.545 53.050 0.010 0.000 0.862 188 N CB -0.262 38.234 38.487 0.017 0.000 0.986 188 N HN 0.299 nan 8.380 nan 0.000 0.429 189 L N -0.260 120.967 121.223 0.007 0.000 2.470 189 L HA 0.225 4.563 4.340 -0.004 0.000 0.219 189 L C 2.398 179.265 176.870 -0.005 0.000 1.071 189 L CA -0.025 54.818 54.840 0.006 0.000 0.850 189 L CB -0.131 41.934 42.059 0.009 0.000 1.040 189 L HN -0.012 nan 8.230 nan 0.000 0.475 190 L N 0.271 121.487 121.223 -0.012 0.000 2.083 190 L HA -0.185 4.152 4.340 -0.004 0.000 0.209 190 L C 2.831 179.686 176.870 -0.025 0.000 1.083 190 L CA 1.958 56.783 54.840 -0.025 0.000 0.752 190 L CB -0.951 41.094 42.059 -0.024 0.000 0.899 190 L HN 0.445 nan 8.230 nan 0.000 0.433 191 T N -3.549 110.997 114.554 -0.013 0.000 2.867 191 T HA -0.221 4.127 4.350 -0.004 0.000 0.268 191 T C 1.765 176.462 174.700 -0.006 0.000 1.057 191 T CA 0.939 63.033 62.100 -0.009 0.000 1.136 191 T CB -0.259 68.608 68.868 -0.002 0.000 0.874 191 T HN 0.372 nan 8.240 nan 0.000 0.466 192 Q N 0.882 120.682 119.800 0.000 0.000 2.167 192 Q HA 0.078 4.416 4.340 -0.004 0.000 0.202 192 Q C 2.332 178.340 176.000 0.013 0.000 0.970 192 Q CA 1.348 57.158 55.803 0.011 0.000 0.855 192 Q CB -0.372 28.377 28.738 0.019 0.000 0.911 192 Q HN 0.854 nan 8.270 nan 0.000 0.438 193 I N -4.177 116.384 120.570 -0.015 0.000 3.812 193 I HA 0.347 4.515 4.170 -0.004 0.000 0.320 193 I C 0.807 176.863 176.117 -0.102 0.000 1.276 193 I CA 0.565 61.832 61.300 -0.055 0.000 1.164 193 I CB 0.073 37.990 38.000 -0.137 0.000 1.009 193 I HN 0.138 nan 8.210 nan 0.000 0.431 194 G N 1.682 110.451 108.800 -0.052 0.000 2.137 194 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.237 194 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.237 194 G C 0.307 175.172 174.900 -0.058 0.000 1.002 194 G CA -0.019 45.056 45.100 -0.042 0.000 0.702 194 G HN 0.927 nan 8.290 nan 0.000 0.515 195 A N 0.128 122.909 122.820 -0.066 0.000 2.388 195 A HA 0.857 5.175 4.320 -0.004 0.000 0.257 195 A C 0.757 178.322 177.584 -0.033 0.000 1.095 195 A CA 1.037 53.038 52.037 -0.059 0.000 0.791 195 A CB 0.608 19.571 19.000 -0.062 0.000 1.029 195 A HN 1.872 nan 8.150 nan 0.000 0.489 196 T N -0.238 114.301 114.554 -0.026 0.000 2.906 196 T HA 0.598 4.945 4.350 -0.004 0.000 0.295 196 T C -0.783 173.917 174.700 -0.001 0.000 1.075 196 T CA -0.726 61.366 62.100 -0.013 0.000 1.005 196 T CB 1.047 69.906 68.868 -0.016 0.000 1.136 196 T HN 0.598 nan 8.240 nan 0.000 0.498 197 L N 2.077 123.310 121.223 0.017 0.000 2.307 197 L HA 0.598 4.936 4.340 -0.004 0.000 0.282 197 L C -0.554 176.353 176.870 0.061 0.000 1.051 197 L CA -0.318 54.555 54.840 0.055 0.000 0.804 197 L CB 0.845 42.953 42.059 0.081 0.000 1.197 197 L HN 0.759 nan 8.230 nan 0.000 0.431 198 N N 4.879 123.636 118.700 0.095 0.000 2.310 198 N HA 0.623 5.361 4.740 -0.004 0.000 0.292 198 N C -1.397 174.221 175.510 0.180 0.000 1.049 198 N CA -0.189 52.889 53.050 0.046 0.000 0.849 198 N CB 2.340 40.834 38.487 0.013 0.000 1.532 198 N HN 0.489 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.937 119.950 -0.021 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.004 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