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 2qd8_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNVIGRNLL 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 0.000 177.313 177.300 0.022 0.000 1.155 101 P CA 0.000 63.121 63.100 0.036 0.000 0.800 101 P CB 0.000 31.724 31.700 0.040 0.000 0.726 102 Q N 0.860 120.677 119.800 0.027 0.000 2.341 102 Q HA 0.634 4.972 4.340 -0.004 0.000 0.268 102 Q C -1.088 174.933 176.000 0.035 0.000 1.013 102 Q CA -0.588 55.231 55.803 0.028 0.000 0.798 102 Q CB 0.910 29.668 28.738 0.033 0.000 1.253 102 Q HN 0.373 nan 8.270 nan 0.000 0.457 103 I N 4.209 124.794 120.570 0.026 0.000 2.330 103 I HA 0.262 4.429 4.170 -0.004 0.000 0.289 103 I C 0.620 176.753 176.117 0.026 0.000 1.001 103 I CA -0.644 60.673 61.300 0.029 0.000 1.193 103 I CB 1.599 39.608 38.000 0.014 0.000 1.345 103 I HN 0.669 nan 8.210 nan 0.000 0.461 104 T N 3.603 118.192 114.554 0.059 0.000 2.788 104 T HA 0.472 4.819 4.350 -0.004 0.000 0.280 104 T C 0.444 175.122 174.700 -0.037 0.000 0.984 104 T CA -0.519 61.602 62.100 0.035 0.000 0.972 104 T CB 1.277 70.273 68.868 0.213 0.000 1.039 104 T HN 0.492 nan 8.240 nan 0.000 0.530 105 L N -0.599 120.482 121.223 -0.236 0.000 3.168 105 L HA 0.340 4.678 4.340 -0.004 0.000 0.277 105 L C 0.978 177.693 176.870 -0.259 0.000 1.245 105 L CA -0.561 54.139 54.840 -0.233 0.000 1.035 105 L CB -0.096 41.807 42.059 -0.261 0.000 1.399 105 L HN 0.752 nan 8.230 nan 0.000 0.580 106 W N 1.636 122.932 121.300 -0.007 0.000 2.425 106 W HA -0.063 4.595 4.660 -0.003 0.000 0.277 106 W C 1.350 177.865 176.519 -0.008 0.000 1.231 106 W CA 0.337 57.677 57.345 -0.008 0.000 1.248 106 W CB 0.096 29.553 29.460 -0.005 0.000 1.117 106 W HN 0.095 nan 8.180 nan 0.000 0.568 107 K N 0.043 120.548 120.400 0.175 0.000 2.352 107 K HA 0.522 4.839 4.320 -0.004 0.000 0.240 107 K C -0.096 176.529 176.600 0.042 0.000 1.017 107 K CA -0.983 55.362 56.287 0.096 0.000 0.851 107 K CB 1.083 33.639 32.500 0.092 0.000 1.261 107 K HN -0.266 nan 8.250 nan 0.000 0.451 108 R N 1.292 121.807 120.500 0.025 0.000 2.585 108 R HA 0.056 4.393 4.340 -0.004 0.000 0.275 108 R C -1.903 174.401 176.300 0.008 0.000 1.018 108 R CA -1.174 54.930 56.100 0.006 0.000 1.072 108 R CB 0.094 30.397 30.300 0.004 0.000 0.953 108 R HN 0.500 nan 8.270 nan 0.000 0.419 109 P HA 0.080 nan 4.420 nan 0.000 0.231 109 P C -0.676 176.624 177.300 0.001 0.000 1.811 109 P CA 0.180 63.280 63.100 -0.000 0.000 1.051 109 P CB 0.059 31.752 31.700 -0.012 0.000 1.951 110 L N 2.954 124.181 121.223 0.007 0.000 2.326 110 L HA 0.482 4.820 4.340 -0.004 0.000 0.278 110 L C 0.927 177.803 176.870 0.010 0.000 1.092 110 L CA -0.780 54.064 54.840 0.006 0.000 0.810 110 L CB 1.466 43.530 42.059 0.007 0.000 1.153 110 L HN 0.107 nan 8.230 nan 0.000 0.439 111 V N -0.710 119.209 119.914 0.008 0.000 3.102 111 V HA 0.608 4.725 4.120 -0.004 0.000 0.312 111 V C -0.101 176.000 176.094 0.012 0.000 1.135 111 V CA -0.680 61.628 62.300 0.014 0.000 1.022 111 V CB 1.910 33.742 31.823 0.016 0.000 1.056 111 V HN 0.639 nan 8.190 nan 0.000 0.436 112 T N 4.014 118.578 114.554 0.015 0.000 2.817 112 T HA 0.662 5.010 4.350 -0.004 0.000 0.293 112 T C 0.035 174.744 174.700 0.016 0.000 0.964 112 T CA 0.089 62.196 62.100 0.012 0.000 1.085 112 T CB 0.531 69.406 68.868 0.012 0.000 0.921 112 T HN 0.931 nan 8.240 nan 0.000 0.502 113 I N -0.199 120.377 120.570 0.009 0.000 2.797 113 I HA 0.785 4.953 4.170 -0.004 0.000 0.307 113 I C -0.561 175.558 176.117 0.003 0.000 1.033 113 I CA -1.224 60.081 61.300 0.009 0.000 1.071 113 I CB 2.048 40.051 38.000 0.005 0.000 1.255 113 I HN 0.369 nan 8.210 nan 0.000 0.445 114 K N 4.984 125.386 120.400 0.003 0.000 2.507 114 K HA 0.672 4.989 4.320 -0.004 0.000 0.252 114 K C -1.888 174.707 176.600 -0.008 0.000 0.943 114 K CA -0.664 55.620 56.287 -0.004 0.000 0.808 114 K CB 2.221 34.720 32.500 -0.002 0.000 1.142 114 K HN 0.829 nan 8.250 nan 0.000 0.426 115 I N 2.609 123.169 120.570 -0.017 0.000 2.607 115 I HA 0.358 4.526 4.170 -0.004 0.000 0.290 115 I C 0.357 176.453 176.117 -0.035 0.000 1.129 115 I CA 0.026 61.310 61.300 -0.027 0.000 1.042 115 I CB 1.822 39.802 38.000 -0.033 0.000 1.242 115 I HN 0.877 nan 8.210 nan 0.000 0.421 116 G N 4.653 113.431 108.800 -0.038 0.000 2.283 116 G HA2 -0.165 3.792 3.960 -0.004 0.000 0.280 116 G HA3 -0.165 3.792 3.960 -0.004 0.000 0.280 116 G C 1.048 175.932 174.900 -0.027 0.000 1.029 116 G CA 0.570 45.647 45.100 -0.039 0.000 0.840 116 G HN 2.084 nan 8.290 nan 0.000 0.505 117 G N -2.465 106.323 108.800 -0.020 0.000 2.184 117 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.264 117 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.264 117 G C 0.213 175.105 174.900 -0.015 0.000 0.975 117 G CA 1.174 46.265 45.100 -0.015 0.000 0.642 117 G HN 1.128 nan 8.290 nan 0.000 0.536 118 Q N -0.303 119.486 119.800 -0.018 0.000 2.312 118 Q HA 0.663 5.000 4.340 -0.004 0.000 0.263 118 Q C 0.473 176.464 176.000 -0.015 0.000 0.995 118 Q CA -0.591 55.201 55.803 -0.017 0.000 0.853 118 Q CB 1.714 30.439 28.738 -0.022 0.000 1.300 118 Q HN 0.407 nan 8.270 nan 0.000 0.448 119 L N 2.041 123.257 121.223 -0.011 0.000 2.326 119 L HA 0.470 4.808 4.340 -0.004 0.000 0.278 119 L C 0.312 177.176 176.870 -0.009 0.000 1.092 119 L CA -0.126 54.709 54.840 -0.008 0.000 0.810 119 L CB 0.604 42.660 42.059 -0.005 0.000 1.153 119 L HN 0.346 nan 8.230 nan 0.000 0.439 120 K N 1.831 122.227 120.400 -0.008 0.000 2.480 120 K HA 0.423 4.740 4.320 -0.004 0.000 0.258 120 K C -1.227 175.370 176.600 -0.005 0.000 0.990 120 K CA -0.896 55.386 56.287 -0.009 0.000 0.857 120 K CB 2.666 35.158 32.500 -0.014 0.000 1.384 120 K HN 0.457 nan 8.250 nan 0.000 0.446 121 E N 0.827 121.024 120.200 -0.005 0.000 2.191 121 E HA 0.609 4.956 4.350 -0.004 0.000 0.278 121 E C -1.560 175.038 176.600 -0.004 0.000 0.972 121 E CA -0.637 55.762 56.400 -0.002 0.000 0.804 121 E CB 1.438 31.137 29.700 -0.002 0.000 1.110 121 E HN 0.627 nan 8.360 nan 0.000 0.394 122 A N 3.715 126.534 122.820 -0.002 0.000 2.587 122 A HA 0.491 4.808 4.320 -0.004 0.000 0.293 122 A C -1.832 175.750 177.584 -0.004 0.000 1.087 122 A CA -0.783 51.252 52.037 -0.005 0.000 0.692 122 A CB 1.361 20.358 19.000 -0.005 0.000 1.291 122 A HN 0.558 nan 8.150 nan 0.000 0.407 123 L N 1.507 122.726 121.223 -0.008 0.000 2.275 123 L HA 0.529 4.867 4.340 -0.004 0.000 0.288 123 L C -0.658 176.205 176.870 -0.012 0.000 1.046 123 L CA -0.249 54.586 54.840 -0.010 0.000 0.805 123 L CB 0.659 42.710 42.059 -0.013 0.000 1.193 123 L HN 0.575 nan 8.230 nan 0.000 0.426 124 L N 5.216 126.431 121.223 -0.013 0.000 2.433 124 L HA 0.220 4.557 4.340 -0.004 0.000 0.284 124 L C -0.342 176.516 176.870 -0.021 0.000 1.120 124 L CA 0.038 54.868 54.840 -0.017 0.000 0.879 124 L CB -0.057 41.990 42.059 -0.019 0.000 1.232 124 L HN 0.590 nan 8.230 nan 0.000 0.454 125 D N 1.998 122.387 120.400 -0.020 0.000 2.462 125 D HA 0.091 4.729 4.640 -0.004 0.000 0.249 125 D C 1.308 177.595 176.300 -0.021 0.000 1.117 125 D CA -0.365 53.622 54.000 -0.022 0.000 0.900 125 D CB 1.318 42.105 40.800 -0.022 0.000 1.039 125 D HN 0.545 nan 8.370 nan 0.000 0.516 126 T N -0.396 114.145 114.554 -0.022 0.000 3.007 126 T HA -0.007 4.340 4.350 -0.004 0.000 0.270 126 T C 1.691 176.381 174.700 -0.017 0.000 1.107 126 T CA 0.682 62.771 62.100 -0.017 0.000 1.118 126 T CB 0.054 68.914 68.868 -0.014 0.000 0.889 126 T HN 0.285 nan 8.240 nan 0.000 0.506 127 G N 0.575 109.361 108.800 -0.024 0.000 2.985 127 G HA2 0.496 4.453 3.960 -0.004 0.000 0.209 127 G HA3 0.496 4.453 3.960 -0.004 0.000 0.209 127 G C 0.425 175.310 174.900 -0.026 0.000 1.165 127 G CA 0.008 45.092 45.100 -0.026 0.000 0.776 127 G HN 0.810 nan 8.290 nan 0.000 0.541 128 A N 0.467 123.274 122.820 -0.022 0.000 2.260 128 A HA 0.528 4.845 4.320 -0.004 0.000 0.314 128 A C 0.667 178.244 177.584 -0.012 0.000 1.257 128 A CA -0.495 51.529 52.037 -0.020 0.000 0.871 128 A CB 0.834 19.822 19.000 -0.020 0.000 1.166 128 A HN 0.048 nan 8.150 nan 0.000 0.522 129 D N 0.949 121.343 120.400 -0.009 0.000 2.178 129 D HA -0.042 4.596 4.640 -0.004 0.000 0.202 129 D C -0.091 176.212 176.300 0.005 0.000 0.974 129 D CA 1.536 55.536 54.000 -0.000 0.000 0.841 129 D CB 0.241 41.044 40.800 0.005 0.000 0.953 129 D HN 0.602 nan 8.370 nan 0.000 0.478 130 D N -0.593 119.810 120.400 0.004 0.000 2.419 130 D HA 0.249 4.887 4.640 -0.004 0.000 0.234 130 D C -0.355 175.950 176.300 0.008 0.000 1.014 130 D CA -0.349 53.658 54.000 0.012 0.000 0.919 130 D CB 1.600 42.411 40.800 0.018 0.000 1.366 130 D HN -0.283 nan 8.370 nan 0.000 0.490 131 T N 0.627 115.190 114.554 0.014 0.000 2.771 131 T HA 0.433 4.781 4.350 -0.004 0.000 0.291 131 T C -0.096 174.613 174.700 0.015 0.000 0.954 131 T CA -0.430 61.677 62.100 0.012 0.000 1.045 131 T CB 0.691 69.568 68.868 0.016 0.000 0.917 131 T HN 0.040 nan 8.240 nan 0.000 0.484 132 V N 5.917 125.834 119.914 0.005 0.000 2.483 132 V HA 0.583 4.700 4.120 -0.004 0.000 0.297 132 V C -0.057 176.035 176.094 -0.005 0.000 1.027 132 V CA -1.030 61.271 62.300 0.003 0.000 0.855 132 V CB 1.195 33.015 31.823 -0.005 0.000 0.995 132 V HN 0.860 nan 8.190 nan 0.000 0.424 133 I N 0.168 120.734 120.570 -0.006 0.000 2.646 133 I HA 0.721 4.888 4.170 -0.004 0.000 0.299 133 I C 0.096 176.199 176.117 -0.024 0.000 1.036 133 I CA -0.841 60.449 61.300 -0.017 0.000 1.074 133 I CB 1.917 39.903 38.000 -0.023 0.000 1.258 133 I HN 0.509 nan 8.210 nan 0.000 0.430 134 E N 2.017 122.201 120.200 -0.027 0.000 2.438 134 E HA -0.025 4.323 4.350 -0.004 0.000 0.261 134 E C -0.353 176.222 176.600 -0.041 0.000 1.103 134 E CA -0.144 56.238 56.400 -0.031 0.000 0.959 134 E CB 0.411 30.095 29.700 -0.026 0.000 0.958 134 E HN 0.603 nan 8.360 nan 0.000 0.447 135 E N 2.235 122.410 120.200 -0.043 0.000 2.765 135 E HA -0.070 4.277 4.350 -0.004 0.000 0.256 135 E C -0.655 175.911 176.600 -0.057 0.000 0.935 135 E CA 0.975 57.343 56.400 -0.053 0.000 0.954 135 E CB 0.024 29.696 29.700 -0.047 0.000 0.908 135 E HN 0.435 nan 8.360 nan 0.000 0.500 136 M N 1.078 120.632 119.600 -0.076 0.000 2.833 136 M HA 0.451 4.928 4.480 -0.004 0.000 0.270 136 M C -1.222 175.008 176.300 -0.118 0.000 1.209 136 M CA -0.894 54.355 55.300 -0.085 0.000 0.826 136 M CB 1.539 34.086 32.600 -0.088 0.000 1.657 136 M HN 0.119 nan 8.290 nan 0.000 0.492 137 S N 1.602 117.236 115.700 -0.111 0.000 2.480 137 S HA 0.797 5.264 4.470 -0.004 0.000 0.286 137 S C -0.718 173.760 174.600 -0.203 0.000 1.180 137 S CA -0.724 57.400 58.200 -0.126 0.000 1.075 137 S CB 0.656 63.818 63.200 -0.063 0.000 0.996 137 S HN 0.491 nan 8.310 nan 0.000 0.487 138 L N 3.983 125.002 121.223 -0.340 0.000 2.354 138 L HA 0.604 4.942 4.340 -0.004 0.000 0.264 138 L C -2.136 174.598 176.870 -0.227 0.000 1.008 138 L CA -2.232 52.347 54.840 -0.434 0.000 0.819 138 L CB 2.037 43.525 42.059 -0.952 0.000 1.339 138 L HN 0.415 nan 8.230 nan 0.000 0.420 139 P HA 0.438 nan 4.420 nan 0.000 0.276 139 P C -0.011 177.396 177.300 0.180 0.000 1.244 139 P CA 0.181 63.309 63.100 0.047 0.000 0.801 139 P CB 1.379 33.096 31.700 0.028 0.000 1.006 140 G N 0.988 109.904 108.800 0.193 0.000 2.660 140 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.215 140 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.215 140 G C -0.748 174.312 174.900 0.267 0.000 1.345 140 G CA -0.758 44.464 45.100 0.202 0.000 0.877 140 G HN 0.725 nan 8.290 nan 0.000 0.549 141 R N -0.055 120.545 120.500 0.166 0.000 2.500 141 R HA 0.553 4.891 4.340 -0.004 0.000 0.275 141 R C 0.382 176.699 176.300 0.029 0.000 1.051 141 R CA -0.010 56.130 56.100 0.067 0.000 1.088 141 R CB 0.937 31.213 30.300 -0.040 0.000 1.063 141 R HN 0.721 nan 8.270 nan 0.000 0.511 142 W N 1.303 122.433 121.300 -0.283 0.000 2.820 142 W HA 0.536 5.193 4.660 -0.005 0.000 0.350 142 W C -1.150 175.214 176.519 -0.258 0.000 1.116 142 W CA -1.117 55.927 57.345 -0.501 0.000 1.146 142 W CB 0.636 29.516 29.460 -0.967 0.000 1.433 142 W HN 0.502 nan 8.180 nan 0.000 0.561 143 K N 1.423 121.831 120.400 0.015 0.000 2.385 143 K HA 0.643 4.961 4.320 -0.004 0.000 0.248 143 K C -2.809 173.896 176.600 0.175 0.000 0.955 143 K CA -1.887 54.372 56.287 -0.048 0.000 0.816 143 K CB 2.375 34.846 32.500 -0.049 0.000 1.250 143 K HN 0.048 nan 8.250 nan 0.000 0.434 144 P HA 0.220 nan 4.420 nan 0.000 0.278 144 P C -1.455 175.921 177.300 0.127 0.000 1.238 144 P CA -0.398 62.826 63.100 0.208 0.000 0.794 144 P CB 1.200 32.970 31.700 0.118 0.000 0.955 145 K N 1.933 122.412 120.400 0.131 0.000 2.542 145 K HA 0.534 4.851 4.320 -0.004 0.000 0.259 145 K C -1.135 175.527 176.600 0.103 0.000 0.932 145 K CA -0.542 55.803 56.287 0.097 0.000 0.820 145 K CB 1.488 34.039 32.500 0.086 0.000 1.345 145 K HN 0.266 nan 8.250 nan 0.000 0.432 146 M N 5.639 125.308 119.600 0.114 0.000 2.294 146 M HA 0.456 4.933 4.480 -0.004 0.000 0.335 146 M C -0.472 175.962 176.300 0.223 0.000 1.079 146 M CA -0.743 54.658 55.300 0.168 0.000 0.982 146 M CB 0.987 33.680 32.600 0.156 0.000 1.651 146 M HN 0.687 nan 8.290 nan 0.000 0.437 147 I N -0.562 120.125 120.570 0.196 0.000 2.646 147 I HA 0.938 5.105 4.170 -0.004 0.000 0.299 147 I C 0.002 176.034 176.117 -0.142 0.000 1.036 147 I CA -0.909 60.444 61.300 0.087 0.000 1.074 147 I CB 2.289 40.298 38.000 0.014 0.000 1.258 147 I HN 0.660 nan 8.210 nan 0.000 0.430 148 G N 2.814 111.309 108.800 -0.509 0.000 2.437 148 G HA2 0.657 4.615 3.960 -0.004 0.000 0.315 148 G HA3 0.657 4.615 3.960 -0.004 0.000 0.315 148 G C -0.374 174.178 174.900 -0.580 0.000 1.210 148 G CA -0.487 43.836 45.100 -1.294 0.000 0.943 148 G HN 1.072 nan 8.290 nan 0.000 0.471 149 G N 0.838 109.375 108.800 -0.439 0.000 3.209 149 G HA2 0.550 4.508 3.960 -0.004 0.000 0.236 149 G HA3 0.550 4.508 3.960 -0.004 0.000 0.236 149 G C -0.415 174.371 174.900 -0.190 0.000 1.329 149 G CA -1.065 43.893 45.100 -0.237 0.000 1.015 149 G HN 0.641 nan 8.290 nan 0.000 0.571 150 I N 1.136 121.636 120.570 -0.116 0.000 2.517 150 I HA 0.332 4.500 4.170 -0.004 0.000 0.285 150 I C 1.425 177.502 176.117 -0.066 0.000 1.106 150 I CA 1.844 63.097 61.300 -0.077 0.000 1.402 150 I CB 0.948 38.916 38.000 -0.054 0.000 1.399 150 I HN 0.958 nan 8.210 nan 0.000 0.535 151 G N 3.873 112.644 108.800 -0.049 0.000 2.308 151 G HA2 -0.057 3.900 3.960 -0.004 0.000 0.221 151 G HA3 -0.057 3.900 3.960 -0.004 0.000 0.221 151 G C 0.458 175.344 174.900 -0.023 0.000 1.032 151 G CA -0.186 44.895 45.100 -0.031 0.000 0.623 151 G HN 1.460 nan 8.290 nan 0.000 0.506 152 G N -1.253 107.508 108.800 -0.066 0.000 2.315 152 G HA2 0.460 4.417 3.960 -0.004 0.000 0.296 152 G HA3 0.460 4.417 3.960 -0.004 0.000 0.296 152 G C -0.805 174.013 174.900 -0.136 0.000 1.289 152 G CA -0.182 44.913 45.100 -0.008 0.000 0.996 152 G HN 1.011 nan 8.290 nan 0.000 0.487 153 F N 0.752 120.704 119.950 0.003 0.000 2.397 153 F HA 0.776 5.303 4.527 -0.001 0.000 0.331 153 F C 1.146 176.949 175.800 0.004 0.000 1.090 153 F CA -0.211 57.791 58.000 0.004 0.000 1.065 153 F CB 1.615 40.619 39.000 0.007 0.000 1.184 153 F HN 0.598 nan 8.300 nan 0.000 0.499 154 I N -0.897 119.762 120.570 0.147 0.000 2.828 154 I HA 0.565 4.733 4.170 -0.004 0.000 0.302 154 I C -1.273 174.908 176.117 0.107 0.000 1.101 154 I CA -1.220 60.139 61.300 0.097 0.000 1.031 154 I CB 2.235 40.256 38.000 0.035 0.000 1.231 154 I HN 0.384 nan 8.210 nan 0.000 0.427 155 K N 3.618 124.064 120.400 0.078 0.000 2.205 155 K HA 0.606 4.924 4.320 -0.004 0.000 0.279 155 K C -0.501 176.117 176.600 0.030 0.000 1.027 155 K CA -0.617 55.711 56.287 0.068 0.000 0.932 155 K CB 1.917 34.457 32.500 0.067 0.000 1.032 155 K HN 0.597 nan 8.250 nan 0.000 0.466 156 V N -0.439 119.493 119.914 0.030 0.000 3.141 156 V HA 0.559 4.676 4.120 -0.004 0.000 0.312 156 V C -0.794 175.270 176.094 -0.050 0.000 1.157 156 V CA -1.377 60.911 62.300 -0.020 0.000 1.041 156 V CB 1.913 33.740 31.823 0.007 0.000 1.071 156 V HN 0.676 nan 8.190 nan 0.000 0.441 157 R N 1.541 121.939 120.500 -0.169 0.000 2.255 157 R HA 0.473 4.810 4.340 -0.004 0.000 0.326 157 R C -0.670 175.593 176.300 -0.063 0.000 0.986 157 R CA -0.395 55.528 56.100 -0.295 0.000 0.847 157 R CB 1.699 31.476 30.300 -0.872 0.000 1.111 157 R HN 0.887 nan 8.270 nan 0.000 0.452 158 Q N 3.449 123.270 119.800 0.034 0.000 2.331 158 Q HA 0.205 4.543 4.340 -0.004 0.000 0.257 158 Q C -1.449 174.520 176.000 -0.052 0.000 0.957 158 Q CA -0.451 55.380 55.803 0.046 0.000 0.923 158 Q CB 0.728 29.510 28.738 0.073 0.000 1.212 158 Q HN 0.502 nan 8.270 nan 0.000 0.443 159 Y N 2.447 122.814 120.300 0.113 0.000 2.335 159 Y HA 0.313 4.861 4.550 -0.003 0.000 0.338 159 Y C -0.221 175.721 175.900 0.070 0.000 0.977 159 Y CA -0.789 57.374 58.100 0.106 0.000 1.114 159 Y CB 1.466 39.972 38.460 0.077 0.000 1.182 159 Y HN 0.584 nan 8.280 nan 0.000 0.463 160 D N 2.002 122.514 120.400 0.188 0.000 2.229 160 D HA 0.157 4.795 4.640 -0.004 0.000 0.249 160 D C -0.181 176.186 176.300 0.111 0.000 1.027 160 D CA -0.400 53.672 54.000 0.120 0.000 0.923 160 D CB 1.498 42.345 40.800 0.078 0.000 1.174 160 D HN 0.618 nan 8.370 nan 0.000 0.443 161 Q N 0.126 119.974 119.800 0.079 0.000 2.468 161 Q HA -0.165 4.173 4.340 -0.004 0.000 0.289 161 Q C -0.895 175.141 176.000 0.060 0.000 1.299 161 Q CA 0.241 56.080 55.803 0.061 0.000 0.838 161 Q CB -0.573 28.197 28.738 0.053 0.000 1.195 161 Q HN 0.358 nan 8.270 nan 0.000 0.456 162 I N 1.431 122.037 120.570 0.061 0.000 2.365 162 I HA 0.263 4.431 4.170 -0.004 0.000 0.291 162 I C 0.922 177.054 176.117 0.024 0.000 1.004 162 I CA -0.410 60.914 61.300 0.040 0.000 1.311 162 I CB 1.026 39.047 38.000 0.035 0.000 1.401 162 I HN 0.196 nan 8.210 nan 0.000 0.491 163 I N 7.187 127.765 120.570 0.014 0.000 2.452 163 I HA 0.287 4.455 4.170 -0.004 0.000 0.287 163 I C 0.112 176.232 176.117 0.005 0.000 1.079 163 I CA 0.180 61.487 61.300 0.011 0.000 1.387 163 I CB 0.700 38.705 38.000 0.008 0.000 1.404 163 I HN 0.434 nan 8.210 nan 0.000 0.522 164 I N 6.202 126.779 120.570 0.011 0.000 2.644 164 I HA 0.333 4.501 4.170 -0.004 0.000 0.291 164 I C -0.939 175.190 176.117 0.019 0.000 1.180 164 I CA -0.421 60.885 61.300 0.010 0.000 1.040 164 I CB 2.107 40.112 38.000 0.008 0.000 1.255 164 I HN 0.621 nan 8.210 nan 0.000 0.422 165 E N 7.408 127.619 120.200 0.018 0.000 2.191 165 E HA 0.574 4.922 4.350 -0.004 0.000 0.278 165 E C -1.494 175.129 176.600 0.039 0.000 0.972 165 E CA -0.636 55.783 56.400 0.031 0.000 0.804 165 E CB 1.478 31.189 29.700 0.020 0.000 1.110 165 E HN 0.573 nan 8.360 nan 0.000 0.394 166 I N 4.071 124.681 120.570 0.066 0.000 2.448 166 I HA 0.347 4.515 4.170 -0.004 0.000 0.281 166 I C 0.094 176.274 176.117 0.104 0.000 1.027 166 I CA -0.481 60.855 61.300 0.061 0.000 1.111 166 I CB 1.745 39.769 38.000 0.039 0.000 1.236 166 I HN 0.815 nan 8.210 nan 0.000 0.452 167 A N 4.665 127.533 122.820 0.081 0.000 2.822 167 A HA -0.088 4.230 4.320 -0.004 0.000 0.287 167 A C 1.503 179.187 177.584 0.166 0.000 1.479 167 A CA 1.052 53.153 52.037 0.108 0.000 0.779 167 A CB -1.865 17.194 19.000 0.098 0.000 1.022 167 A HN 1.891 nan 8.150 nan 0.000 0.532 168 G N -2.505 106.350 108.800 0.092 0.000 2.179 168 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.260 168 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.260 168 G C -0.040 174.816 174.900 -0.073 0.000 0.977 168 G CA 0.698 45.804 45.100 0.009 0.000 0.641 168 G HN 1.544 nan 8.290 nan 0.000 0.533 169 H N 0.733 119.805 119.070 0.002 0.000 2.467 169 H HA 0.372 4.925 4.556 -0.004 0.000 0.326 169 H C 0.093 175.422 175.328 0.003 0.000 1.094 169 H CA -0.444 55.605 56.048 0.003 0.000 1.253 169 H CB 1.145 30.909 29.762 0.004 0.000 1.439 169 H HN 0.170 nan 8.280 nan 0.000 0.479 170 K N 1.840 122.290 120.400 0.085 0.000 2.234 170 K HA 0.538 4.855 4.320 -0.004 0.000 0.282 170 K C -0.471 176.166 176.600 0.061 0.000 1.039 170 K CA -0.434 55.885 56.287 0.053 0.000 0.928 170 K CB 1.309 33.823 32.500 0.023 0.000 1.039 170 K HN 0.577 nan 8.250 nan 0.000 0.470 171 A N 3.593 126.441 122.820 0.047 0.000 2.469 171 A HA 0.776 5.093 4.320 -0.004 0.000 0.299 171 A C -0.928 176.673 177.584 0.029 0.000 1.098 171 A CA -0.853 51.207 52.037 0.038 0.000 0.737 171 A CB 0.984 20.006 19.000 0.035 0.000 1.312 171 A HN 0.702 nan 8.150 nan 0.000 0.414 172 I N 1.175 121.762 120.570 0.028 0.000 2.529 172 I HA 0.615 4.783 4.170 -0.004 0.000 0.284 172 I C 0.312 176.447 176.117 0.031 0.000 1.088 172 I CA -0.131 61.186 61.300 0.028 0.000 1.062 172 I CB 1.886 39.902 38.000 0.026 0.000 1.218 172 I HN 0.983 nan 8.210 nan 0.000 0.442 173 G N 3.219 112.041 108.800 0.036 0.000 2.494 173 G HA2 0.369 4.327 3.960 -0.004 0.000 0.308 173 G HA3 0.369 4.327 3.960 -0.004 0.000 0.308 173 G C -1.270 173.662 174.900 0.054 0.000 1.263 173 G CA -0.432 44.693 45.100 0.041 0.000 0.840 173 G HN 0.253 nan 8.290 nan 0.000 0.479 174 T N 0.499 115.087 114.554 0.056 0.000 2.832 174 T HA 0.516 4.864 4.350 -0.004 0.000 0.296 174 T C -0.235 174.510 174.700 0.075 0.000 0.968 174 T CA 0.030 62.176 62.100 0.075 0.000 1.107 174 T CB 1.249 70.156 68.868 0.066 0.000 0.916 174 T HN 0.512 nan 8.240 nan 0.000 0.517 175 V N 5.300 125.279 119.914 0.108 0.000 2.487 175 V HA 0.424 4.542 4.120 -0.004 0.000 0.298 175 V C -0.159 176.022 176.094 0.144 0.000 1.028 175 V CA -0.921 61.437 62.300 0.096 0.000 0.860 175 V CB 1.608 33.469 31.823 0.064 0.000 0.991 175 V HN 0.721 nan 8.190 nan 0.000 0.427 176 L N 5.065 126.345 121.223 0.095 0.000 2.289 176 L HA 0.650 4.988 4.340 -0.004 0.000 0.285 176 L C -0.555 176.355 176.870 0.066 0.000 1.049 176 L CA -0.713 54.180 54.840 0.089 0.000 0.804 176 L CB 1.622 43.713 42.059 0.052 0.000 1.195 176 L HN 0.330 nan 8.230 nan 0.000 0.428 177 V N 2.221 122.176 119.914 0.069 0.000 2.448 177 V HA 0.926 5.043 4.120 -0.004 0.000 0.295 177 V C 0.398 176.471 176.094 -0.036 0.000 1.025 177 V CA -0.211 62.098 62.300 0.016 0.000 0.859 177 V CB 1.242 33.084 31.823 0.032 0.000 0.988 177 V HN 1.018 nan 8.190 nan 0.000 0.431 178 G N 5.242 114.020 108.800 -0.037 0.000 2.340 178 G HA2 0.459 4.416 3.960 -0.004 0.000 0.299 178 G HA3 0.459 4.416 3.960 -0.004 0.000 0.299 178 G C -3.197 171.685 174.900 -0.031 0.000 1.291 178 G CA -0.566 44.508 45.100 -0.044 0.000 0.841 178 G HN 0.384 nan 8.290 nan 0.000 0.500 179 P HA 0.209 nan 4.420 nan 0.000 0.220 179 P C 0.155 177.443 177.300 -0.019 0.000 1.806 179 P CA 0.210 63.298 63.100 -0.021 0.000 0.976 179 P CB 0.041 31.732 31.700 -0.015 0.000 1.952 180 T N 2.167 116.708 114.554 -0.020 0.000 2.897 180 T HA 0.268 4.616 4.350 -0.004 0.000 0.294 180 T C -1.177 173.511 174.700 -0.020 0.000 1.004 180 T CA -1.907 60.180 62.100 -0.021 0.000 1.106 180 T CB 0.645 69.501 68.868 -0.021 0.000 0.949 180 T HN 0.062 nan 8.240 nan 0.000 0.520 181 P HA 0.144 nan 4.420 nan 0.000 0.229 181 P C 0.129 177.419 177.300 -0.016 0.000 1.160 181 P CA 0.342 63.432 63.100 -0.017 0.000 0.777 181 P CB 0.268 31.958 31.700 -0.018 0.000 0.814 182 V N 0.007 119.911 119.914 -0.017 0.000 3.012 182 V HA 0.350 4.468 4.120 -0.004 0.000 0.307 182 V C -1.295 174.789 176.094 -0.016 0.000 1.166 182 V CA -1.116 61.175 62.300 -0.015 0.000 0.974 182 V CB 2.268 34.082 31.823 -0.014 0.000 1.040 182 V HN -0.190 nan 8.190 nan 0.000 0.428 183 N N 3.133 121.825 118.700 -0.014 0.000 2.468 183 N HA 0.330 5.068 4.740 -0.004 0.000 0.265 183 N C -0.688 174.815 175.510 -0.012 0.000 1.199 183 N CA 0.157 53.199 53.050 -0.014 0.000 0.928 183 N CB 1.533 40.012 38.487 -0.013 0.000 1.059 183 N HN 0.434 nan 8.380 nan 0.000 0.467 184 V N 3.878 123.785 119.914 -0.012 0.000 2.540 184 V HA 0.339 4.457 4.120 -0.004 0.000 0.302 184 V C -0.178 175.911 176.094 -0.008 0.000 1.035 184 V CA -0.830 61.462 62.300 -0.012 0.000 0.873 184 V CB 1.939 33.752 31.823 -0.016 0.000 0.992 184 V HN 0.425 nan 8.190 nan 0.000 0.428 185 I N 4.996 125.561 120.570 -0.008 0.000 2.297 185 I HA 0.445 4.612 4.170 -0.004 0.000 0.291 185 I C 0.900 177.012 176.117 -0.008 0.000 1.033 185 I CA 0.257 61.553 61.300 -0.006 0.000 1.253 185 I CB 0.746 38.742 38.000 -0.006 0.000 1.396 185 I HN 0.668 nan 8.210 nan 0.000 0.476 186 G N 5.743 114.540 108.800 -0.005 0.000 2.557 186 G HA2 0.387 4.345 3.960 -0.004 0.000 0.302 186 G HA3 0.387 4.345 3.960 -0.004 0.000 0.302 186 G C 0.858 175.756 174.900 -0.004 0.000 1.311 186 G CA -0.543 44.553 45.100 -0.005 0.000 1.030 186 G HN 0.565 nan 8.290 nan 0.000 0.509 187 R N 0.104 120.602 120.500 -0.003 0.000 2.152 187 R HA -0.127 4.211 4.340 -0.004 0.000 0.232 187 R C 2.391 178.692 176.300 0.001 0.000 1.117 187 R CA 1.359 57.457 56.100 -0.003 0.000 0.981 187 R CB -0.149 30.150 30.300 -0.002 0.000 0.870 187 R HN 0.705 nan 8.270 nan 0.000 0.451 188 N N 1.282 119.986 118.700 0.006 0.000 2.205 188 N HA -0.196 4.542 4.740 -0.004 0.000 0.186 188 N C 1.503 177.019 175.510 0.010 0.000 1.015 188 N CA 1.491 54.547 53.050 0.011 0.000 0.862 188 N CB -0.244 38.254 38.487 0.018 0.000 0.986 188 N HN 0.303 nan 8.380 nan 0.000 0.429 189 L N -0.291 120.937 121.223 0.007 0.000 2.470 189 L HA 0.228 4.566 4.340 -0.004 0.000 0.219 189 L C 2.401 179.268 176.870 -0.005 0.000 1.071 189 L CA -0.033 54.810 54.840 0.006 0.000 0.850 189 L CB -0.143 41.922 42.059 0.010 0.000 1.040 189 L HN -0.026 nan 8.230 nan 0.000 0.475 190 L N 0.331 121.547 121.223 -0.012 0.000 2.079 190 L HA -0.194 4.143 4.340 -0.004 0.000 0.210 190 L C 2.832 179.686 176.870 -0.026 0.000 1.081 190 L CA 2.010 56.834 54.840 -0.025 0.000 0.752 190 L CB -1.027 41.018 42.059 -0.023 0.000 0.896 190 L HN 0.448 nan 8.230 nan 0.000 0.433 191 T N -3.559 110.987 114.554 -0.013 0.000 2.867 191 T HA -0.214 4.133 4.350 -0.004 0.000 0.268 191 T C 1.761 176.457 174.700 -0.007 0.000 1.057 191 T CA 0.909 63.003 62.100 -0.010 0.000 1.136 191 T CB -0.269 68.598 68.868 -0.003 0.000 0.874 191 T HN 0.376 nan 8.240 nan 0.000 0.466 192 Q N 0.866 120.665 119.800 -0.001 0.000 2.224 192 Q HA 0.084 4.422 4.340 -0.004 0.000 0.203 192 Q C 2.309 178.315 176.000 0.009 0.000 0.970 192 Q CA 1.278 57.087 55.803 0.009 0.000 0.865 192 Q CB -0.386 28.363 28.738 0.018 0.000 0.922 192 Q HN 0.852 nan 8.270 nan 0.000 0.445 193 I N -4.399 116.158 120.570 -0.022 0.000 3.883 193 I HA 0.351 4.518 4.170 -0.004 0.000 0.326 193 I C 0.842 176.889 176.117 -0.117 0.000 1.283 193 I CA 0.563 61.820 61.300 -0.073 0.000 1.161 193 I CB 0.128 38.029 38.000 -0.165 0.000 1.012 193 I HN 0.130 nan 8.210 nan 0.000 0.421 194 G N 1.773 110.538 108.800 -0.059 0.000 2.137 194 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.237 194 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.237 194 G C 0.328 175.192 174.900 -0.061 0.000 1.002 194 G CA 0.001 45.072 45.100 -0.047 0.000 0.702 194 G HN 0.925 nan 8.290 nan 0.000 0.515 195 A N 0.182 122.961 122.820 -0.068 0.000 2.401 195 A HA 0.824 5.142 4.320 -0.004 0.000 0.259 195 A C 0.785 178.349 177.584 -0.033 0.000 1.103 195 A CA 1.079 53.080 52.037 -0.059 0.000 0.789 195 A CB 0.533 19.496 19.000 -0.061 0.000 1.035 195 A HN 1.867 nan 8.150 nan 0.000 0.491 196 T N 0.132 114.670 114.554 -0.026 0.000 2.906 196 T HA 0.659 5.007 4.350 -0.004 0.000 0.295 196 T C -0.510 174.190 174.700 -0.001 0.000 1.075 196 T CA -0.719 61.372 62.100 -0.014 0.000 1.005 196 T CB 0.886 69.743 68.868 -0.018 0.000 1.136 196 T HN 0.444 nan 8.240 nan 0.000 0.498 197 L N 2.307 123.540 121.223 0.016 0.000 2.307 197 L HA 0.544 4.882 4.340 -0.004 0.000 0.282 197 L C 0.079 176.984 176.870 0.059 0.000 1.051 197 L CA -0.786 54.086 54.840 0.053 0.000 0.804 197 L CB 0.955 43.068 42.059 0.091 0.000 1.197 197 L HN 0.708 nan 8.230 nan 0.000 0.431 198 N N 3.680 122.433 118.700 0.087 0.000 2.260 198 N HA 0.631 5.368 4.740 -0.004 0.000 0.293 198 N C -1.276 174.330 175.510 0.160 0.000 1.058 198 N CA -0.314 52.754 53.050 0.030 0.000 0.824 198 N CB 2.830 41.319 38.487 0.003 0.000 1.551 198 N HN 0.372 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574