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 2nmz_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.306 177.300 0.010 0.000 1.155 101 P CA 0.000 63.116 63.100 0.026 0.000 0.800 101 P CB 0.000 31.719 31.700 0.032 0.000 0.726 102 Q N 0.757 120.568 119.800 0.018 0.000 2.290 102 Q HA 0.659 4.999 4.340 0.001 0.000 0.259 102 Q C -1.016 174.999 176.000 0.025 0.000 0.941 102 Q CA -0.581 55.233 55.803 0.018 0.000 0.912 102 Q CB 0.755 29.509 28.738 0.025 0.000 1.244 102 Q HN 0.374 nan 8.270 nan 0.000 0.441 103 I N 4.095 124.676 120.570 0.018 0.000 2.389 103 I HA 0.272 4.443 4.170 0.001 0.000 0.288 103 I C 0.438 176.567 176.117 0.019 0.000 0.999 103 I CA -0.755 60.558 61.300 0.021 0.000 1.129 103 I CB 1.794 39.798 38.000 0.006 0.000 1.288 103 I HN 0.711 nan 8.210 nan 0.000 0.444 104 T N 3.468 118.051 114.554 0.048 0.000 2.788 104 T HA 0.507 4.858 4.350 0.001 0.000 0.280 104 T C 0.413 175.095 174.700 -0.031 0.000 0.984 104 T CA -0.544 61.573 62.100 0.029 0.000 0.972 104 T CB 1.335 70.306 68.868 0.172 0.000 1.039 104 T HN 0.500 nan 8.240 nan 0.000 0.530 105 L N -0.508 120.587 121.223 -0.215 0.000 3.122 105 L HA 0.338 4.679 4.340 0.001 0.000 0.274 105 L C 1.082 177.781 176.870 -0.285 0.000 1.222 105 L CA -0.566 54.132 54.840 -0.236 0.000 1.028 105 L CB -0.096 41.806 42.059 -0.262 0.000 1.386 105 L HN 0.754 nan 8.230 nan 0.000 0.578 106 W N 1.180 122.476 121.300 -0.007 0.000 2.374 106 W HA -0.054 4.607 4.660 0.002 0.000 0.288 106 W C 1.050 177.564 176.519 -0.008 0.000 1.218 106 W CA 0.485 57.825 57.345 -0.008 0.000 1.245 106 W CB 0.074 29.531 29.460 -0.005 0.000 1.126 106 W HN -0.017 nan 8.180 nan 0.000 0.545 107 K N 0.111 120.617 120.400 0.176 0.000 2.295 107 K HA 0.431 4.752 4.320 0.001 0.000 0.239 107 K C -0.081 176.542 176.600 0.039 0.000 0.991 107 K CA -1.158 55.188 56.287 0.098 0.000 0.845 107 K CB 1.443 33.999 32.500 0.093 0.000 1.197 107 K HN -0.323 nan 8.250 nan 0.000 0.441 108 R N 2.043 122.557 120.500 0.023 0.000 2.585 108 R HA 0.026 4.367 4.340 0.001 0.000 0.275 108 R C -1.961 174.341 176.300 0.004 0.000 1.018 108 R CA -1.010 55.092 56.100 0.002 0.000 1.072 108 R CB -0.061 30.239 30.300 0.001 0.000 0.953 108 R HN 0.320 nan 8.270 nan 0.000 0.419 109 P HA 0.086 nan 4.420 nan 0.000 0.231 109 P C -0.746 176.551 177.300 -0.004 0.000 1.811 109 P CA 0.138 63.235 63.100 -0.005 0.000 1.051 109 P CB 0.124 31.814 31.700 -0.017 0.000 1.951 110 L N 2.892 124.116 121.223 0.002 0.000 2.312 110 L HA 0.493 4.834 4.340 0.001 0.000 0.281 110 L C 0.901 177.774 176.870 0.005 0.000 1.070 110 L CA -0.762 54.079 54.840 0.002 0.000 0.805 110 L CB 1.516 43.577 42.059 0.004 0.000 1.174 110 L HN 0.111 nan 8.230 nan 0.000 0.434 111 V N -0.744 119.172 119.914 0.004 0.000 3.141 111 V HA 0.612 4.733 4.120 0.001 0.000 0.312 111 V C -0.135 175.964 176.094 0.008 0.000 1.157 111 V CA -0.664 61.642 62.300 0.009 0.000 1.041 111 V CB 1.940 33.770 31.823 0.011 0.000 1.071 111 V HN 0.630 nan 8.190 nan 0.000 0.441 112 T N 3.883 118.445 114.554 0.012 0.000 2.856 112 T HA 0.678 5.029 4.350 0.001 0.000 0.292 112 T C 0.017 174.723 174.700 0.011 0.000 0.980 112 T CA 0.104 62.209 62.100 0.008 0.000 1.091 112 T CB 0.589 69.462 68.868 0.008 0.000 0.936 112 T HN 0.944 nan 8.240 nan 0.000 0.503 113 I N -0.295 120.277 120.570 0.003 0.000 2.910 113 I HA 0.764 4.934 4.170 0.001 0.000 0.310 113 I C -0.605 175.510 176.117 -0.004 0.000 1.043 113 I CA -1.243 60.058 61.300 0.002 0.000 1.053 113 I CB 2.113 40.111 38.000 -0.003 0.000 1.242 113 I HN 0.363 nan 8.210 nan 0.000 0.452 114 K N 4.803 125.200 120.400 -0.005 0.000 2.463 114 K HA 0.657 4.978 4.320 0.001 0.000 0.255 114 K C -1.931 174.658 176.600 -0.018 0.000 0.942 114 K CA -0.679 55.601 56.287 -0.011 0.000 0.814 114 K CB 2.171 34.666 32.500 -0.007 0.000 1.122 114 K HN 0.843 nan 8.250 nan 0.000 0.425 115 I N 2.894 123.446 120.570 -0.030 0.000 2.571 115 I HA 0.331 4.502 4.170 0.001 0.000 0.289 115 I C 0.387 176.471 176.117 -0.056 0.000 1.115 115 I CA 0.145 61.417 61.300 -0.046 0.000 1.045 115 I CB 1.736 39.700 38.000 -0.060 0.000 1.238 115 I HN 0.922 nan 8.210 nan 0.000 0.424 116 G N 4.471 113.236 108.800 -0.059 0.000 2.179 116 G HA2 -0.194 3.767 3.960 0.001 0.000 0.257 116 G HA3 -0.194 3.767 3.960 0.001 0.000 0.257 116 G C 1.064 175.944 174.900 -0.034 0.000 1.010 116 G CA 0.462 45.529 45.100 -0.056 0.000 0.736 116 G HN 2.041 nan 8.290 nan 0.000 0.513 117 G N -1.515 107.270 108.800 -0.026 0.000 2.184 117 G HA2 -0.257 3.703 3.960 0.001 0.000 0.264 117 G HA3 -0.257 3.703 3.960 0.001 0.000 0.264 117 G C 0.245 175.134 174.900 -0.018 0.000 0.975 117 G CA 1.491 46.580 45.100 -0.018 0.000 0.642 117 G HN 1.560 nan 8.290 nan 0.000 0.536 118 Q N 0.008 119.794 119.800 -0.024 0.000 2.282 118 Q HA 0.690 5.031 4.340 0.001 0.000 0.260 118 Q C 0.223 176.211 176.000 -0.021 0.000 0.964 118 Q CA -0.955 54.834 55.803 -0.023 0.000 0.880 118 Q CB 0.823 29.544 28.738 -0.029 0.000 1.286 118 Q HN 0.347 nan 8.270 nan 0.000 0.445 119 L N 3.656 124.869 121.223 -0.016 0.000 2.349 119 L HA 0.443 4.784 4.340 0.001 0.000 0.275 119 L C -0.124 176.737 176.870 -0.015 0.000 1.115 119 L CA 0.007 54.839 54.840 -0.013 0.000 0.820 119 L CB 0.698 42.752 42.059 -0.008 0.000 1.135 119 L HN 0.615 nan 8.230 nan 0.000 0.445 120 K N 2.004 122.396 120.400 -0.014 0.000 2.495 120 K HA 0.484 4.805 4.320 0.001 0.000 0.268 120 K C -1.257 175.337 176.600 -0.011 0.000 1.008 120 K CA -1.060 55.218 56.287 -0.015 0.000 0.882 120 K CB 2.285 34.772 32.500 -0.022 0.000 1.443 120 K HN 0.318 nan 8.250 nan 0.000 0.447 121 E N 0.709 120.903 120.200 -0.010 0.000 2.191 121 E HA 0.629 4.980 4.350 0.001 0.000 0.278 121 E C -1.128 175.466 176.600 -0.010 0.000 0.972 121 E CA -0.505 55.891 56.400 -0.007 0.000 0.804 121 E CB 1.984 31.681 29.700 -0.005 0.000 1.110 121 E HN 0.676 nan 8.360 nan 0.000 0.394 122 A N 2.262 125.077 122.820 -0.008 0.000 2.587 122 A HA 0.573 4.893 4.320 0.001 0.000 0.293 122 A C -1.564 176.014 177.584 -0.010 0.000 1.087 122 A CA -0.706 51.324 52.037 -0.011 0.000 0.692 122 A CB 1.216 20.209 19.000 -0.012 0.000 1.291 122 A HN 0.415 nan 8.150 nan 0.000 0.407 123 L N 1.292 122.507 121.223 -0.013 0.000 2.275 123 L HA 0.540 4.880 4.340 0.001 0.000 0.288 123 L C -0.722 176.138 176.870 -0.017 0.000 1.046 123 L CA -0.238 54.593 54.840 -0.015 0.000 0.805 123 L CB 0.622 42.670 42.059 -0.018 0.000 1.193 123 L HN 0.575 nan 8.230 nan 0.000 0.426 124 L N 5.069 126.281 121.223 -0.018 0.000 2.385 124 L HA 0.263 4.603 4.340 0.001 0.000 0.281 124 L C -0.452 176.403 176.870 -0.026 0.000 1.106 124 L CA 0.025 54.852 54.840 -0.022 0.000 0.856 124 L CB 0.281 42.325 42.059 -0.024 0.000 1.186 124 L HN 0.594 nan 8.230 nan 0.000 0.453 125 D N 1.802 122.187 120.400 -0.025 0.000 2.440 125 D HA 0.117 4.758 4.640 0.001 0.000 0.252 125 D C 1.084 177.368 176.300 -0.026 0.000 1.180 125 D CA -0.417 53.567 54.000 -0.028 0.000 0.894 125 D CB 1.491 42.274 40.800 -0.027 0.000 1.111 125 D HN 0.559 nan 8.370 nan 0.000 0.544 126 T N -0.215 114.322 114.554 -0.028 0.000 3.035 126 T HA 0.042 4.393 4.350 0.001 0.000 0.268 126 T C 1.726 176.412 174.700 -0.023 0.000 1.109 126 T CA 0.679 62.765 62.100 -0.023 0.000 1.119 126 T CB 0.072 68.927 68.868 -0.022 0.000 0.900 126 T HN 0.304 nan 8.240 nan 0.000 0.503 127 G N 0.737 109.519 108.800 -0.029 0.000 2.920 127 G HA2 0.476 4.437 3.960 0.001 0.000 0.208 127 G HA3 0.476 4.437 3.960 0.001 0.000 0.208 127 G C 0.468 175.351 174.900 -0.029 0.000 1.159 127 G CA 0.048 45.130 45.100 -0.031 0.000 0.784 127 G HN 0.816 nan 8.290 nan 0.000 0.535 128 A N 0.391 123.196 122.820 -0.026 0.000 2.276 128 A HA 0.536 4.856 4.320 0.001 0.000 0.316 128 A C 0.662 178.236 177.584 -0.016 0.000 1.229 128 A CA -0.479 51.543 52.037 -0.025 0.000 0.851 128 A CB 0.889 19.873 19.000 -0.025 0.000 1.165 128 A HN 0.038 nan 8.150 nan 0.000 0.513 129 D N 0.840 121.232 120.400 -0.013 0.000 2.144 129 D HA -0.037 4.604 4.640 0.001 0.000 0.200 129 D C -0.025 176.276 176.300 0.002 0.000 0.978 129 D CA 1.535 55.534 54.000 -0.003 0.000 0.833 129 D CB 0.232 41.034 40.800 0.002 0.000 0.961 129 D HN 0.616 nan 8.370 nan 0.000 0.470 130 D N -0.647 119.753 120.400 0.000 0.000 2.374 130 D HA 0.281 4.922 4.640 0.001 0.000 0.239 130 D C -0.369 175.933 176.300 0.002 0.000 0.991 130 D CA -0.327 53.678 54.000 0.007 0.000 0.960 130 D CB 1.649 42.457 40.800 0.013 0.000 1.284 130 D HN -0.270 nan 8.370 nan 0.000 0.512 131 T N 0.544 115.104 114.554 0.009 0.000 2.767 131 T HA 0.478 4.829 4.350 0.001 0.000 0.284 131 T C -0.234 174.470 174.700 0.007 0.000 0.973 131 T CA -0.502 61.601 62.100 0.005 0.000 0.996 131 T CB 0.938 69.811 68.868 0.008 0.000 0.927 131 T HN 0.046 nan 8.240 nan 0.000 0.456 132 V N 5.313 125.224 119.914 -0.004 0.000 2.525 132 V HA 0.527 4.647 4.120 0.001 0.000 0.299 132 V C -0.697 175.387 176.094 -0.016 0.000 1.034 132 V CA -0.942 61.354 62.300 -0.006 0.000 0.863 132 V CB 1.681 33.497 31.823 -0.012 0.000 0.999 132 V HN 0.714 nan 8.190 nan 0.000 0.423 133 I N 3.416 123.973 120.570 -0.021 0.000 2.530 133 I HA 0.417 4.587 4.170 0.001 0.000 0.297 133 I C 0.623 176.717 176.117 -0.038 0.000 1.011 133 I CA -0.680 60.600 61.300 -0.034 0.000 1.107 133 I CB 2.129 40.099 38.000 -0.050 0.000 1.285 133 I HN 0.904 nan 8.210 nan 0.000 0.436 134 E N 4.859 125.036 120.200 -0.039 0.000 2.438 134 E HA 0.016 4.367 4.350 0.001 0.000 0.261 134 E C -0.523 176.047 176.600 -0.051 0.000 1.103 134 E CA -0.374 56.002 56.400 -0.039 0.000 0.959 134 E CB 0.506 30.186 29.700 -0.034 0.000 0.958 134 E HN 0.453 nan 8.360 nan 0.000 0.447 135 E N 1.590 121.760 120.200 -0.050 0.000 2.529 135 E HA 0.024 4.375 4.350 0.001 0.000 0.259 135 E C 0.055 176.618 176.600 -0.061 0.000 0.966 135 E CA 0.732 57.095 56.400 -0.062 0.000 0.937 135 E CB 0.199 29.866 29.700 -0.055 0.000 0.923 135 E HN 0.450 nan 8.360 nan 0.000 0.468 136 M N -0.939 118.616 119.600 -0.076 0.000 2.732 136 M HA 0.389 4.870 4.480 0.001 0.000 0.272 136 M C -1.169 175.085 176.300 -0.077 0.000 1.203 136 M CA -0.940 54.316 55.300 -0.073 0.000 0.841 136 M CB 1.799 34.348 32.600 -0.085 0.000 1.685 136 M HN 0.038 nan 8.290 nan 0.000 0.492 137 S N 1.801 117.469 115.700 -0.055 0.000 2.523 137 S HA 0.693 5.164 4.470 0.001 0.000 0.275 137 S C -0.907 173.647 174.600 -0.076 0.000 1.281 137 S CA -0.601 57.577 58.200 -0.037 0.000 1.050 137 S CB 0.794 63.990 63.200 -0.007 0.000 0.937 137 S HN 0.528 nan 8.310 nan 0.000 0.492 138 L N 5.849 127.014 121.223 -0.096 0.000 2.438 138 L HA 0.556 4.896 4.340 0.001 0.000 0.270 138 L C -2.801 174.033 176.870 -0.060 0.000 0.972 138 L CA -1.972 52.746 54.840 -0.203 0.000 0.831 138 L CB 1.598 43.302 42.059 -0.592 0.000 1.273 138 L HN 0.321 nan 8.230 nan 0.000 0.405 139 P HA 0.627 nan 4.420 nan 0.000 0.271 139 P C -0.240 177.133 177.300 0.122 0.000 1.220 139 P CA 0.094 63.235 63.100 0.068 0.000 0.768 139 P CB 0.982 32.704 31.700 0.036 0.000 0.848 140 G N 1.963 110.904 108.800 0.235 0.000 2.357 140 G HA2 0.137 4.097 3.960 0.001 0.000 0.289 140 G HA3 0.137 4.097 3.960 0.001 0.000 0.289 140 G C -1.551 173.559 174.900 0.350 0.000 1.302 140 G CA -1.015 44.261 45.100 0.294 0.000 0.936 140 G HN 0.450 nan 8.290 nan 0.000 0.513 141 R N -0.155 120.492 120.500 0.244 0.000 2.604 141 R HA 0.783 5.124 4.340 0.001 0.000 0.287 141 R C -0.215 176.055 176.300 -0.050 0.000 0.970 141 R CA -0.561 55.578 56.100 0.065 0.000 0.946 141 R CB 1.489 31.782 30.300 -0.012 0.000 1.127 141 R HN 0.762 nan 8.270 nan 0.000 0.473 142 W N 1.111 122.196 121.300 -0.360 0.000 3.083 142 W HA 0.546 5.206 4.660 0.001 0.000 0.333 142 W C -1.626 174.723 176.519 -0.283 0.000 1.217 142 W CA -1.047 55.960 57.345 -0.564 0.000 1.170 142 W CB 0.890 29.661 29.460 -1.148 0.000 1.437 142 W HN 0.492 nan 8.180 nan 0.000 0.557 143 K N 1.126 121.567 120.400 0.069 0.000 2.426 143 K HA 0.599 4.920 4.320 0.001 0.000 0.251 143 K C -2.994 173.766 176.600 0.267 0.000 0.941 143 K CA -1.964 54.334 56.287 0.019 0.000 0.808 143 K CB 2.458 34.938 32.500 -0.033 0.000 1.265 143 K HN -0.065 nan 8.250 nan 0.000 0.432 144 P HA 0.126 nan 4.420 nan 0.000 0.271 144 P C -1.148 176.236 177.300 0.140 0.000 1.216 144 P CA -0.178 63.083 63.100 0.268 0.000 0.776 144 P CB 0.740 32.567 31.700 0.212 0.000 0.881 145 K N 2.209 122.680 120.400 0.119 0.000 2.536 145 K HA 0.579 4.900 4.320 0.001 0.000 0.269 145 K C -1.326 175.329 176.600 0.091 0.000 0.965 145 K CA -0.764 55.577 56.287 0.090 0.000 0.860 145 K CB 1.632 34.183 32.500 0.086 0.000 1.423 145 K HN 0.329 nan 8.250 nan 0.000 0.438 146 M N 4.315 123.976 119.600 0.102 0.000 2.383 146 M HA 0.479 4.960 4.480 0.001 0.000 0.325 146 M C -0.508 175.911 176.300 0.199 0.000 1.092 146 M CA -0.905 54.484 55.300 0.148 0.000 0.961 146 M CB 1.487 34.173 32.600 0.143 0.000 1.672 146 M HN 0.647 nan 8.290 nan 0.000 0.438 147 I N -0.845 119.844 120.570 0.197 0.000 2.969 147 I HA 0.972 5.142 4.170 0.001 0.000 0.307 147 I C -0.406 175.661 176.117 -0.084 0.000 1.149 147 I CA -0.851 60.519 61.300 0.117 0.000 1.008 147 I CB 2.404 40.422 38.000 0.030 0.000 1.232 147 I HN 0.640 nan 8.210 nan 0.000 0.435 148 G N 1.370 109.916 108.800 -0.423 0.000 2.432 148 G HA2 0.777 4.738 3.960 0.001 0.000 0.331 148 G HA3 0.777 4.738 3.960 0.001 0.000 0.331 148 G C -0.741 173.866 174.900 -0.488 0.000 1.170 148 G CA -0.611 43.855 45.100 -1.056 0.000 0.943 148 G HN 1.103 nan 8.290 nan 0.000 0.483 149 G N -0.503 108.034 108.800 -0.438 0.000 3.022 149 G HA2 0.519 4.480 3.960 0.001 0.000 0.284 149 G HA3 0.519 4.480 3.960 0.001 0.000 0.284 149 G C -0.544 174.236 174.900 -0.200 0.000 1.375 149 G CA -0.928 44.030 45.100 -0.237 0.000 0.902 149 G HN 0.579 nan 8.290 nan 0.000 0.538 150 I N 1.122 121.620 120.570 -0.121 0.000 2.752 150 I HA 0.265 4.435 4.170 0.001 0.000 0.287 150 I C 1.659 177.728 176.117 -0.079 0.000 1.188 150 I CA 2.213 63.462 61.300 -0.084 0.000 1.427 150 I CB 0.681 38.647 38.000 -0.057 0.000 1.365 150 I HN 1.207 nan 8.210 nan 0.000 0.585 151 G N 3.958 112.726 108.800 -0.053 0.000 2.217 151 G HA2 -0.083 3.878 3.960 0.001 0.000 0.246 151 G HA3 -0.083 3.878 3.960 0.001 0.000 0.246 151 G C 0.533 175.419 174.900 -0.023 0.000 0.990 151 G CA 0.126 45.207 45.100 -0.032 0.000 0.627 151 G HN 1.589 nan 8.290 nan 0.000 0.522 152 G N -1.544 107.211 108.800 -0.074 0.000 2.316 152 G HA2 0.434 4.395 3.960 0.001 0.000 0.349 152 G HA3 0.434 4.395 3.960 0.001 0.000 0.349 152 G C -0.737 174.040 174.900 -0.205 0.000 1.274 152 G CA -0.213 44.884 45.100 -0.006 0.000 1.018 152 G HN 1.060 nan 8.290 nan 0.000 0.486 153 F N 0.622 120.573 119.950 0.001 0.000 2.458 153 F HA 0.813 5.340 4.527 0.000 0.000 0.330 153 F C 1.025 176.826 175.800 0.002 0.000 1.082 153 F CA -0.416 57.585 58.000 0.003 0.000 0.995 153 F CB 1.849 40.852 39.000 0.004 0.000 1.170 153 F HN 0.645 nan 8.300 nan 0.000 0.478 154 I N -1.084 119.562 120.570 0.127 0.000 2.934 154 I HA 0.617 4.788 4.170 0.001 0.000 0.306 154 I C -1.349 174.824 176.117 0.093 0.000 1.110 154 I CA -1.239 60.110 61.300 0.082 0.000 1.019 154 I CB 2.315 40.330 38.000 0.024 0.000 1.227 154 I HN 0.387 nan 8.210 nan 0.000 0.434 155 K N 3.207 123.645 120.400 0.064 0.000 2.172 155 K HA 0.643 4.963 4.320 0.001 0.000 0.276 155 K C -0.610 176.005 176.600 0.025 0.000 1.013 155 K CA -0.644 55.676 56.287 0.055 0.000 0.913 155 K CB 1.912 34.441 32.500 0.047 0.000 1.055 155 K HN 0.584 nan 8.250 nan 0.000 0.461 156 V N -0.420 119.510 119.914 0.028 0.000 3.160 156 V HA 0.564 4.685 4.120 0.001 0.000 0.310 156 V C -0.877 175.208 176.094 -0.015 0.000 1.181 156 V CA -1.378 60.920 62.300 -0.003 0.000 1.047 156 V CB 1.927 33.762 31.823 0.020 0.000 1.068 156 V HN 0.669 nan 8.190 nan 0.000 0.441 157 R N 1.594 122.040 120.500 -0.090 0.000 2.229 157 R HA 0.463 4.804 4.340 0.001 0.000 0.328 157 R C -0.546 175.779 176.300 0.041 0.000 1.009 157 R CA -0.373 55.644 56.100 -0.139 0.000 0.864 157 R CB 1.556 31.471 30.300 -0.641 0.000 1.085 157 R HN 0.880 nan 8.270 nan 0.000 0.453 158 Q N 3.522 123.378 119.800 0.093 0.000 2.322 158 Q HA 0.174 4.515 4.340 0.001 0.000 0.256 158 Q C -1.420 174.621 176.000 0.068 0.000 0.960 158 Q CA -0.420 55.451 55.803 0.114 0.000 0.934 158 Q CB 0.664 29.460 28.738 0.097 0.000 1.200 158 Q HN 0.507 nan 8.270 nan 0.000 0.435 159 Y N 2.689 123.062 120.300 0.121 0.000 2.331 159 Y HA 0.295 4.845 4.550 0.001 0.000 0.338 159 Y C -0.268 175.678 175.900 0.077 0.000 0.976 159 Y CA -0.817 57.354 58.100 0.119 0.000 1.137 159 Y CB 1.364 39.880 38.460 0.094 0.000 1.172 159 Y HN 0.593 nan 8.280 nan 0.000 0.478 160 D N 2.021 122.539 120.400 0.196 0.000 2.229 160 D HA 0.149 4.789 4.640 0.001 0.000 0.249 160 D C -0.076 176.294 176.300 0.117 0.000 1.027 160 D CA -0.352 53.723 54.000 0.125 0.000 0.923 160 D CB 1.373 42.221 40.800 0.080 0.000 1.174 160 D HN 0.617 nan 8.370 nan 0.000 0.443 161 Q N 0.219 120.069 119.800 0.083 0.000 2.468 161 Q HA -0.166 4.175 4.340 0.001 0.000 0.289 161 Q C -0.968 175.071 176.000 0.065 0.000 1.299 161 Q CA 0.237 56.078 55.803 0.064 0.000 0.838 161 Q CB -0.616 28.155 28.738 0.055 0.000 1.195 161 Q HN 0.356 nan 8.270 nan 0.000 0.456 162 I N 1.601 122.210 120.570 0.065 0.000 2.365 162 I HA 0.263 4.434 4.170 0.001 0.000 0.291 162 I C 1.003 177.133 176.117 0.022 0.000 1.004 162 I CA -0.460 60.865 61.300 0.041 0.000 1.311 162 I CB 0.989 39.004 38.000 0.025 0.000 1.401 162 I HN 0.220 nan 8.210 nan 0.000 0.491 163 I N 7.117 127.695 120.570 0.014 0.000 2.533 163 I HA 0.212 4.382 4.170 0.001 0.000 0.284 163 I C 0.129 176.246 176.117 -0.000 0.000 1.109 163 I CA 0.322 61.627 61.300 0.009 0.000 1.412 163 I CB 0.584 38.589 38.000 0.008 0.000 1.396 163 I HN 0.444 nan 8.210 nan 0.000 0.543 164 I N 5.971 126.544 120.570 0.005 0.000 2.607 164 I HA 0.328 4.499 4.170 0.001 0.000 0.290 164 I C -0.931 175.194 176.117 0.013 0.000 1.129 164 I CA -0.495 60.806 61.300 0.001 0.000 1.042 164 I CB 2.170 40.169 38.000 -0.003 0.000 1.242 164 I HN 0.534 nan 8.210 nan 0.000 0.421 165 E N 7.140 127.347 120.200 0.012 0.000 2.175 165 E HA 0.582 4.933 4.350 0.001 0.000 0.278 165 E C -1.490 175.130 176.600 0.033 0.000 0.969 165 E CA -0.368 56.047 56.400 0.025 0.000 0.796 165 E CB 1.370 31.078 29.700 0.014 0.000 1.104 165 E HN 0.526 nan 8.360 nan 0.000 0.395 166 I N 4.129 124.736 120.570 0.061 0.000 2.420 166 I HA 0.395 4.565 4.170 0.001 0.000 0.282 166 I C 0.101 176.277 176.117 0.098 0.000 1.019 166 I CA -0.693 60.641 61.300 0.057 0.000 1.130 166 I CB 1.682 39.704 38.000 0.038 0.000 1.262 166 I HN 0.813 nan 8.210 nan 0.000 0.454 167 A N 4.745 127.610 122.820 0.076 0.000 2.783 167 A HA -0.116 4.204 4.320 0.001 0.000 0.292 167 A C 1.516 179.197 177.584 0.161 0.000 1.495 167 A CA 1.081 53.180 52.037 0.103 0.000 0.787 167 A CB -1.845 17.212 19.000 0.095 0.000 1.017 167 A HN 1.848 nan 8.150 nan 0.000 0.516 168 G N -2.622 106.230 108.800 0.087 0.000 2.176 168 G HA2 -0.270 3.691 3.960 0.001 0.000 0.253 168 G HA3 -0.270 3.691 3.960 0.001 0.000 0.253 168 G C -0.033 174.817 174.900 -0.083 0.000 0.979 168 G CA 0.654 45.756 45.100 0.003 0.000 0.641 168 G HN 1.505 nan 8.290 nan 0.000 0.530 169 H N 0.539 119.609 119.070 0.000 0.000 2.458 169 H HA 0.398 4.955 4.556 0.001 0.000 0.330 169 H C -0.051 175.277 175.328 0.001 0.000 1.111 169 H CA -0.506 55.543 56.048 0.001 0.000 1.245 169 H CB 1.316 31.079 29.762 0.002 0.000 1.456 169 H HN -0.048 nan 8.280 nan 0.000 0.488 170 K N 1.693 122.143 120.400 0.084 0.000 2.205 170 K HA 0.548 4.868 4.320 0.001 0.000 0.279 170 K C -0.341 176.293 176.600 0.057 0.000 1.027 170 K CA -0.413 55.904 56.287 0.050 0.000 0.932 170 K CB 1.635 34.148 32.500 0.023 0.000 1.032 170 K HN 0.722 nan 8.250 nan 0.000 0.466 171 A N 3.424 126.269 122.820 0.041 0.000 2.515 171 A HA 0.811 5.131 4.320 0.001 0.000 0.296 171 A C -0.965 176.635 177.584 0.026 0.000 1.094 171 A CA -0.784 51.273 52.037 0.033 0.000 0.718 171 A CB 1.109 20.127 19.000 0.030 0.000 1.307 171 A HN 0.628 nan 8.150 nan 0.000 0.408 172 I N 1.266 121.852 120.570 0.025 0.000 2.531 172 I HA 0.619 4.789 4.170 0.001 0.000 0.283 172 I C 0.348 176.483 176.117 0.030 0.000 1.083 172 I CA -0.141 61.175 61.300 0.026 0.000 1.071 172 I CB 1.809 39.824 38.000 0.025 0.000 1.210 172 I HN 0.979 nan 8.210 nan 0.000 0.450 173 G N 3.289 112.110 108.800 0.034 0.000 2.494 173 G HA2 0.364 4.325 3.960 0.001 0.000 0.308 173 G HA3 0.364 4.325 3.960 0.001 0.000 0.308 173 G C -1.264 173.668 174.900 0.053 0.000 1.263 173 G CA -0.405 44.719 45.100 0.040 0.000 0.840 173 G HN 0.247 nan 8.290 nan 0.000 0.479 174 T N 0.520 115.107 114.554 0.055 0.000 2.832 174 T HA 0.526 4.877 4.350 0.001 0.000 0.296 174 T C -0.264 174.480 174.700 0.072 0.000 0.968 174 T CA 0.017 62.163 62.100 0.076 0.000 1.107 174 T CB 1.244 70.153 68.868 0.068 0.000 0.916 174 T HN 0.509 nan 8.240 nan 0.000 0.517 175 V N 5.282 125.257 119.914 0.102 0.000 2.487 175 V HA 0.441 4.561 4.120 0.001 0.000 0.298 175 V C -0.222 175.955 176.094 0.139 0.000 1.028 175 V CA -0.920 61.428 62.300 0.079 0.000 0.860 175 V CB 1.655 33.493 31.823 0.024 0.000 0.991 175 V HN 0.720 nan 8.190 nan 0.000 0.427 176 L N 5.031 126.309 121.223 0.092 0.000 2.295 176 L HA 0.676 5.016 4.340 0.001 0.000 0.285 176 L C -0.632 176.277 176.870 0.065 0.000 1.035 176 L CA -0.731 54.169 54.840 0.098 0.000 0.806 176 L CB 1.727 43.822 42.059 0.060 0.000 1.214 176 L HN 0.334 nan 8.230 nan 0.000 0.426 177 V N 2.368 122.329 119.914 0.080 0.000 2.448 177 V HA 0.927 5.048 4.120 0.001 0.000 0.295 177 V C 0.371 176.447 176.094 -0.031 0.000 1.025 177 V CA -0.165 62.142 62.300 0.012 0.000 0.859 177 V CB 1.307 33.141 31.823 0.018 0.000 0.988 177 V HN 1.027 nan 8.190 nan 0.000 0.431 178 G N 5.754 114.529 108.800 -0.040 0.000 2.348 178 G HA2 0.476 4.437 3.960 0.001 0.000 0.296 178 G HA3 0.476 4.437 3.960 0.001 0.000 0.296 178 G C -3.455 171.423 174.900 -0.037 0.000 1.258 178 G CA -0.664 44.407 45.100 -0.047 0.000 0.868 178 G HN 0.421 nan 8.290 nan 0.000 0.488 179 P HA 0.444 nan 4.420 nan 0.000 0.282 179 P C -0.562 176.725 177.300 -0.023 0.000 1.274 179 P CA 0.332 63.418 63.100 -0.024 0.000 0.770 179 P CB 1.452 33.142 31.700 -0.017 0.000 0.867 180 T N 3.334 117.874 114.554 -0.023 0.000 2.957 180 T HA 0.397 4.748 4.350 0.001 0.000 0.336 180 T C -2.487 172.200 174.700 -0.022 0.000 1.462 180 T CA -1.522 60.564 62.100 -0.024 0.000 1.073 180 T CB 1.605 70.458 68.868 -0.026 0.000 1.319 180 T HN 0.040 nan 8.240 nan 0.000 0.485 181 P HA 0.345 nan 4.420 nan 0.000 0.236 181 P C -0.156 177.133 177.300 -0.018 0.000 1.177 181 P CA 0.137 63.226 63.100 -0.018 0.000 0.773 181 P CB 0.241 31.930 31.700 -0.018 0.000 0.878 182 A N 0.114 122.921 122.820 -0.021 0.000 2.497 182 A HA 0.361 4.681 4.320 0.001 0.000 0.280 182 A C -0.599 176.972 177.584 -0.022 0.000 1.065 182 A CA -0.672 51.353 52.037 -0.020 0.000 0.781 182 A CB 0.355 19.343 19.000 -0.020 0.000 1.289 182 A HN -0.159 nan 8.150 nan 0.000 0.415 183 N N 1.306 119.994 118.700 -0.021 0.000 2.359 183 N HA 0.220 4.961 4.740 0.001 0.000 0.261 183 N C -0.621 174.877 175.510 -0.020 0.000 1.267 183 N CA 0.914 53.951 53.050 -0.022 0.000 0.864 183 N CB 0.356 38.831 38.487 -0.022 0.000 1.063 183 N HN 0.581 nan 8.380 nan 0.000 0.474 184 I N 2.946 123.504 120.570 -0.020 0.000 2.498 184 I HA 0.281 4.451 4.170 0.001 0.000 0.290 184 I C -0.326 175.781 176.117 -0.016 0.000 1.032 184 I CA -0.661 60.627 61.300 -0.019 0.000 1.073 184 I CB 1.875 39.862 38.000 -0.023 0.000 1.251 184 I HN 0.176 nan 8.210 nan 0.000 0.426 185 I N 5.285 125.846 120.570 -0.015 0.000 2.306 185 I HA 0.407 4.577 4.170 0.001 0.000 0.288 185 I C 0.839 176.948 176.117 -0.013 0.000 1.036 185 I CA -0.004 61.289 61.300 -0.012 0.000 1.221 185 I CB 0.373 38.366 38.000 -0.012 0.000 1.385 185 I HN 0.664 nan 8.210 nan 0.000 0.472 186 G N 5.642 114.436 108.800 -0.009 0.000 2.557 186 G HA2 0.386 4.347 3.960 0.001 0.000 0.302 186 G HA3 0.386 4.347 3.960 0.001 0.000 0.302 186 G C 0.872 175.768 174.900 -0.007 0.000 1.311 186 G CA -0.530 44.564 45.100 -0.010 0.000 1.030 186 G HN 0.553 nan 8.290 nan 0.000 0.509 187 R N 0.139 120.635 120.500 -0.006 0.000 2.152 187 R HA -0.130 4.211 4.340 0.001 0.000 0.232 187 R C 2.403 178.704 176.300 0.001 0.000 1.117 187 R CA 1.388 57.485 56.100 -0.004 0.000 0.981 187 R CB -0.182 30.117 30.300 -0.002 0.000 0.870 187 R HN 0.706 nan 8.270 nan 0.000 0.451 188 N N 1.308 120.011 118.700 0.005 0.000 2.205 188 N HA -0.199 4.542 4.740 0.001 0.000 0.186 188 N C 1.512 177.028 175.510 0.010 0.000 1.015 188 N CA 1.504 54.561 53.050 0.011 0.000 0.862 188 N CB -0.236 38.261 38.487 0.017 0.000 0.986 188 N HN 0.306 nan 8.380 nan 0.000 0.429 189 L N -0.274 120.953 121.223 0.007 0.000 2.470 189 L HA 0.219 4.560 4.340 0.001 0.000 0.219 189 L C 2.437 179.306 176.870 -0.002 0.000 1.071 189 L CA -0.015 54.829 54.840 0.006 0.000 0.850 189 L CB -0.154 41.910 42.059 0.008 0.000 1.040 189 L HN -0.017 nan 8.230 nan 0.000 0.475 190 L N 0.333 121.550 121.223 -0.009 0.000 2.079 190 L HA -0.199 4.142 4.340 0.001 0.000 0.210 190 L C 2.833 179.692 176.870 -0.019 0.000 1.081 190 L CA 2.026 56.853 54.840 -0.021 0.000 0.752 190 L CB -0.994 41.052 42.059 -0.021 0.000 0.896 190 L HN 0.450 nan 8.230 nan 0.000 0.433 191 T N -3.493 111.056 114.554 -0.008 0.000 2.867 191 T HA -0.218 4.133 4.350 0.001 0.000 0.268 191 T C 1.761 176.461 174.700 -0.001 0.000 1.057 191 T CA 0.959 63.056 62.100 -0.005 0.000 1.136 191 T CB -0.283 68.585 68.868 0.001 0.000 0.874 191 T HN 0.382 nan 8.240 nan 0.000 0.466 192 Q N 0.983 120.785 119.800 0.004 0.000 2.170 192 Q HA 0.040 4.381 4.340 0.001 0.000 0.203 192 Q C 2.395 178.406 176.000 0.018 0.000 0.976 192 Q CA 1.512 57.324 55.803 0.014 0.000 0.858 192 Q CB -0.447 28.303 28.738 0.020 0.000 0.907 192 Q HN 0.854 nan 8.270 nan 0.000 0.433 193 I N -3.858 116.711 120.570 -0.000 0.000 3.793 193 I HA 0.329 4.500 4.170 0.001 0.000 0.315 193 I C 0.805 176.887 176.117 -0.057 0.000 1.275 193 I CA 0.581 61.870 61.300 -0.019 0.000 1.214 193 I CB -0.038 37.919 38.000 -0.072 0.000 1.018 193 I HN 0.161 nan 8.210 nan 0.000 0.439 194 G N 1.748 110.529 108.800 -0.032 0.000 2.160 194 G HA2 -0.202 3.758 3.960 0.001 0.000 0.244 194 G HA3 -0.202 3.758 3.960 0.001 0.000 0.244 194 G C 0.316 175.189 174.900 -0.046 0.000 1.022 194 G CA 0.031 45.115 45.100 -0.028 0.000 0.741 194 G HN 0.945 nan 8.290 nan 0.000 0.508 195 A N 0.070 122.857 122.820 -0.055 0.000 2.388 195 A HA 0.847 5.168 4.320 0.001 0.000 0.257 195 A C 0.791 178.358 177.584 -0.028 0.000 1.095 195 A CA 1.060 53.066 52.037 -0.053 0.000 0.791 195 A CB 0.585 19.551 19.000 -0.058 0.000 1.029 195 A HN 1.892 nan 8.150 nan 0.000 0.489 196 T N -0.230 114.311 114.554 -0.021 0.000 2.906 196 T HA 0.607 4.957 4.350 0.001 0.000 0.295 196 T C -0.752 173.952 174.700 0.007 0.000 1.075 196 T CA -0.739 61.358 62.100 -0.006 0.000 1.005 196 T CB 1.005 69.868 68.868 -0.008 0.000 1.136 196 T HN 0.542 nan 8.240 nan 0.000 0.498 197 L N 2.096 123.336 121.223 0.029 0.000 2.325 197 L HA 0.607 4.948 4.340 0.001 0.000 0.279 197 L C -0.501 176.424 176.870 0.091 0.000 1.054 197 L CA -0.275 54.605 54.840 0.066 0.000 0.804 197 L CB 0.879 42.989 42.059 0.084 0.000 1.200 197 L HN 0.751 nan 8.230 nan 0.000 0.436 198 N N 4.418 123.189 118.700 0.118 0.000 2.235 198 N HA 0.635 5.375 4.740 0.001 0.000 0.293 198 N C -1.355 174.275 175.510 0.200 0.000 1.083 198 N CA -0.189 52.902 53.050 0.070 0.000 0.801 198 N CB 2.484 40.980 38.487 0.015 0.000 1.559 198 N HN 0.477 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.988 58.000 -0.020 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