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 1ff0_1_D DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPIMIGGI 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 0.000 177.303 177.300 0.004 0.000 1.155 101 P CA 0.000 63.113 63.100 0.022 0.000 0.800 101 P CB 0.000 31.720 31.700 0.033 0.000 0.726 102 Q N 0.703 120.513 119.800 0.016 0.000 2.325 102 Q HA 0.668 4.990 4.340 -0.030 0.000 0.262 102 Q C -1.072 174.944 176.000 0.025 0.000 0.968 102 Q CA -0.608 55.205 55.803 0.017 0.000 0.877 102 Q CB 0.853 29.607 28.738 0.026 0.000 1.253 102 Q HN 0.360 nan 8.270 nan 0.000 0.448 103 I N 3.995 124.576 120.570 0.018 0.000 2.389 103 I HA 0.281 4.433 4.170 -0.030 0.000 0.288 103 I C 0.416 176.547 176.117 0.023 0.000 0.999 103 I CA -0.783 60.531 61.300 0.024 0.000 1.129 103 I CB 1.861 39.866 38.000 0.008 0.000 1.288 103 I HN 0.703 nan 8.210 nan 0.000 0.444 104 T N 3.524 118.112 114.554 0.056 0.000 2.816 104 T HA 0.475 4.807 4.350 -0.030 0.000 0.282 104 T C 0.422 175.098 174.700 -0.038 0.000 0.993 104 T CA -0.588 61.536 62.100 0.040 0.000 0.994 104 T CB 1.273 70.276 68.868 0.225 0.000 1.025 104 T HN 0.478 nan 8.240 nan 0.000 0.529 105 L N -0.199 120.883 121.223 -0.236 0.000 3.017 105 L HA 0.337 4.658 4.340 -0.030 0.000 0.255 105 L C 0.917 177.625 176.870 -0.270 0.000 1.247 105 L CA -0.561 54.136 54.840 -0.239 0.000 1.038 105 L CB -0.261 41.643 42.059 -0.259 0.000 1.380 105 L HN 0.756 nan 8.230 nan 0.000 0.548 106 W N 0.563 121.859 121.300 -0.005 0.000 2.467 106 W HA -0.006 4.637 4.660 -0.029 0.000 0.275 106 W C 1.489 178.004 176.519 -0.007 0.000 1.239 106 W CA 0.432 57.773 57.345 -0.006 0.000 1.266 106 W CB 0.309 29.766 29.460 -0.004 0.000 1.112 106 W HN -0.032 nan 8.180 nan 0.000 0.576 107 K N 0.827 121.328 120.400 0.169 0.000 2.350 107 K HA 0.357 4.659 4.320 -0.030 0.000 0.241 107 K C -0.254 176.370 176.600 0.039 0.000 0.994 107 K CA -0.800 55.545 56.287 0.096 0.000 0.839 107 K CB 1.254 33.810 32.500 0.094 0.000 1.244 107 K HN -0.226 nan 8.250 nan 0.000 0.443 108 R N 2.237 122.750 120.500 0.023 0.000 2.522 108 R HA 0.069 4.391 4.340 -0.030 0.000 0.284 108 R C -1.868 174.434 176.300 0.004 0.000 1.032 108 R CA -1.205 54.896 56.100 0.002 0.000 1.049 108 R CB 0.246 30.546 30.300 0.000 0.000 0.956 108 R HN 0.361 nan 8.270 nan 0.000 0.422 109 P HA 0.010 nan 4.420 nan 0.000 0.235 109 P C -0.696 176.602 177.300 -0.004 0.000 1.765 109 P CA 0.331 63.428 63.100 -0.005 0.000 1.034 109 P CB 0.042 31.732 31.700 -0.018 0.000 1.984 110 L N 2.650 123.875 121.223 0.003 0.000 2.326 110 L HA 0.437 4.759 4.340 -0.030 0.000 0.278 110 L C 0.906 177.780 176.870 0.006 0.000 1.092 110 L CA -0.706 54.136 54.840 0.002 0.000 0.810 110 L CB 1.487 43.549 42.059 0.004 0.000 1.153 110 L HN 0.096 nan 8.230 nan 0.000 0.439 111 V N -0.638 119.279 119.914 0.005 0.000 3.102 111 V HA 0.597 4.699 4.120 -0.030 0.000 0.312 111 V C -0.168 175.932 176.094 0.009 0.000 1.135 111 V CA -0.657 61.649 62.300 0.010 0.000 1.022 111 V CB 1.934 33.764 31.823 0.012 0.000 1.056 111 V HN 0.611 nan 8.190 nan 0.000 0.436 112 T N 3.763 118.325 114.554 0.014 0.000 2.806 112 T HA 0.701 5.033 4.350 -0.030 0.000 0.290 112 T C -0.065 174.643 174.700 0.012 0.000 0.966 112 T CA 0.067 62.173 62.100 0.010 0.000 1.060 112 T CB 0.500 69.374 68.868 0.010 0.000 0.927 112 T HN 0.920 nan 8.240 nan 0.000 0.485 113 I N -0.044 120.529 120.570 0.005 0.000 2.846 113 I HA 0.741 4.893 4.170 -0.030 0.000 0.307 113 I C -0.682 175.434 176.117 -0.002 0.000 1.053 113 I CA -1.162 60.141 61.300 0.005 0.000 1.050 113 I CB 2.159 40.159 38.000 -0.000 0.000 1.239 113 I HN 0.299 nan 8.210 nan 0.000 0.439 114 K N 5.437 125.836 120.400 -0.002 0.000 2.502 114 K HA 0.603 4.905 4.320 -0.030 0.000 0.254 114 K C -2.103 174.488 176.600 -0.014 0.000 0.947 114 K CA -0.574 55.708 56.287 -0.008 0.000 0.834 114 K CB 2.162 34.659 32.500 -0.004 0.000 1.112 114 K HN 0.890 nan 8.250 nan 0.000 0.427 115 I N 2.355 122.910 120.570 -0.025 0.000 2.607 115 I HA 0.312 4.464 4.170 -0.030 0.000 0.290 115 I C 0.477 176.566 176.117 -0.047 0.000 1.129 115 I CA 0.229 61.506 61.300 -0.038 0.000 1.042 115 I CB 1.722 39.691 38.000 -0.052 0.000 1.242 115 I HN 0.908 nan 8.210 nan 0.000 0.421 116 G N 4.445 113.218 108.800 -0.046 0.000 2.168 116 G HA2 -0.183 3.759 3.960 -0.030 0.000 0.257 116 G HA3 -0.183 3.759 3.960 -0.030 0.000 0.257 116 G C 1.063 175.946 174.900 -0.027 0.000 0.997 116 G CA 0.458 45.531 45.100 -0.044 0.000 0.708 116 G HN 2.075 nan 8.290 nan 0.000 0.520 117 G N -1.546 107.241 108.800 -0.021 0.000 2.179 117 G HA2 -0.243 3.699 3.960 -0.030 0.000 0.260 117 G HA3 -0.243 3.699 3.960 -0.030 0.000 0.260 117 G C 0.222 175.112 174.900 -0.016 0.000 0.977 117 G CA 1.424 46.515 45.100 -0.014 0.000 0.641 117 G HN 1.520 nan 8.290 nan 0.000 0.533 118 Q N -0.009 119.778 119.800 -0.022 0.000 2.274 118 Q HA 0.698 5.020 4.340 -0.030 0.000 0.260 118 Q C 0.164 176.152 176.000 -0.019 0.000 0.974 118 Q CA -0.925 54.865 55.803 -0.021 0.000 0.876 118 Q CB 0.824 29.546 28.738 -0.027 0.000 1.297 118 Q HN 0.345 nan 8.270 nan 0.000 0.446 119 L N 3.654 124.868 121.223 -0.014 0.000 2.326 119 L HA 0.471 4.793 4.340 -0.030 0.000 0.278 119 L C -0.111 176.751 176.870 -0.013 0.000 1.092 119 L CA -0.058 54.775 54.840 -0.011 0.000 0.810 119 L CB 0.842 42.897 42.059 -0.007 0.000 1.153 119 L HN 0.623 nan 8.230 nan 0.000 0.439 120 K N 1.989 122.381 120.400 -0.013 0.000 2.495 120 K HA 0.450 4.752 4.320 -0.030 0.000 0.268 120 K C -1.303 175.292 176.600 -0.009 0.000 1.008 120 K CA -0.902 55.377 56.287 -0.014 0.000 0.882 120 K CB 2.679 35.166 32.500 -0.021 0.000 1.443 120 K HN 0.446 nan 8.250 nan 0.000 0.447 121 E N 0.557 120.752 120.200 -0.009 0.000 2.183 121 E HA 0.627 4.959 4.350 -0.030 0.000 0.271 121 E C -1.716 174.879 176.600 -0.008 0.000 0.919 121 E CA -0.672 55.725 56.400 -0.006 0.000 0.781 121 E CB 1.700 31.397 29.700 -0.004 0.000 1.140 121 E HN 0.624 nan 8.360 nan 0.000 0.402 122 A N 3.548 126.364 122.820 -0.006 0.000 2.556 122 A HA 0.536 4.838 4.320 -0.030 0.000 0.294 122 A C -1.794 175.785 177.584 -0.008 0.000 1.091 122 A CA -0.763 51.269 52.037 -0.009 0.000 0.704 122 A CB 1.366 20.360 19.000 -0.010 0.000 1.300 122 A HN 0.534 nan 8.150 nan 0.000 0.406 123 L N 1.761 122.977 121.223 -0.012 0.000 2.264 123 L HA 0.500 4.822 4.340 -0.030 0.000 0.289 123 L C -0.620 176.241 176.870 -0.016 0.000 1.044 123 L CA -0.261 54.571 54.840 -0.013 0.000 0.807 123 L CB 0.499 42.549 42.059 -0.016 0.000 1.192 123 L HN 0.584 nan 8.230 nan 0.000 0.425 124 L N 5.107 126.320 121.223 -0.017 0.000 2.530 124 L HA 0.173 4.495 4.340 -0.030 0.000 0.273 124 L C -0.299 176.557 176.870 -0.023 0.000 1.141 124 L CA 0.181 55.009 54.840 -0.020 0.000 0.905 124 L CB -0.026 42.019 42.059 -0.023 0.000 1.202 124 L HN 0.612 nan 8.230 nan 0.000 0.473 125 D N 2.028 122.415 120.400 -0.022 0.000 2.454 125 D HA 0.109 4.731 4.640 -0.030 0.000 0.247 125 D C 1.206 177.492 176.300 -0.023 0.000 1.129 125 D CA -0.401 53.584 54.000 -0.024 0.000 0.877 125 D CB 1.416 42.202 40.800 -0.024 0.000 1.082 125 D HN 0.569 nan 8.370 nan 0.000 0.537 126 T N -0.230 114.309 114.554 -0.024 0.000 3.007 126 T HA 0.007 4.339 4.350 -0.030 0.000 0.270 126 T C 1.642 176.330 174.700 -0.020 0.000 1.107 126 T CA 0.682 62.771 62.100 -0.019 0.000 1.118 126 T CB 0.056 68.913 68.868 -0.018 0.000 0.889 126 T HN 0.301 nan 8.240 nan 0.000 0.506 127 G N 0.508 109.292 108.800 -0.027 0.000 3.141 127 G HA2 0.534 4.476 3.960 -0.030 0.000 0.218 127 G HA3 0.534 4.476 3.960 -0.030 0.000 0.218 127 G C 0.324 175.207 174.900 -0.028 0.000 1.170 127 G CA -0.010 45.073 45.100 -0.029 0.000 0.769 127 G HN 0.812 nan 8.290 nan 0.000 0.546 128 A N 0.237 123.043 122.820 -0.023 0.000 2.303 128 A HA 0.561 4.863 4.320 -0.030 0.000 0.320 128 A C 0.583 178.160 177.584 -0.012 0.000 1.192 128 A CA -0.518 51.507 52.037 -0.020 0.000 0.821 128 A CB 1.080 20.068 19.000 -0.020 0.000 1.188 128 A HN 0.029 nan 8.150 nan 0.000 0.492 129 D N 0.901 121.296 120.400 -0.008 0.000 2.097 129 D HA -0.051 4.571 4.640 -0.030 0.000 0.197 129 D C 0.103 176.407 176.300 0.006 0.000 0.984 129 D CA 1.543 55.543 54.000 0.001 0.000 0.826 129 D CB 0.219 41.022 40.800 0.006 0.000 0.973 129 D HN 0.651 nan 8.370 nan 0.000 0.460 130 D N -0.372 120.032 120.400 0.007 0.000 2.449 130 D HA 0.261 4.883 4.640 -0.030 0.000 0.250 130 D C -0.294 176.012 176.300 0.009 0.000 1.050 130 D CA -0.277 53.732 54.000 0.014 0.000 1.024 130 D CB 1.288 42.103 40.800 0.024 0.000 1.218 130 D HN -0.238 nan 8.370 nan 0.000 0.566 131 T N 0.559 115.122 114.554 0.015 0.000 2.749 131 T HA 0.429 4.761 4.350 -0.030 0.000 0.287 131 T C -0.210 174.497 174.700 0.011 0.000 0.970 131 T CA -0.519 61.586 62.100 0.009 0.000 0.980 131 T CB 0.842 69.716 68.868 0.011 0.000 0.924 131 T HN 0.047 nan 8.240 nan 0.000 0.456 132 V N 5.541 125.456 119.914 0.001 0.000 2.444 132 V HA 0.512 4.614 4.120 -0.030 0.000 0.294 132 V C -0.497 175.589 176.094 -0.013 0.000 1.022 132 V CA -0.964 61.336 62.300 -0.001 0.000 0.850 132 V CB 1.448 33.269 31.823 -0.004 0.000 0.992 132 V HN 0.709 nan 8.190 nan 0.000 0.426 133 I N 3.553 124.111 120.570 -0.020 0.000 2.562 133 I HA 0.412 4.564 4.170 -0.030 0.000 0.301 133 I C 0.706 176.799 176.117 -0.040 0.000 1.003 133 I CA -0.724 60.555 61.300 -0.034 0.000 1.127 133 I CB 2.017 39.986 38.000 -0.051 0.000 1.304 133 I HN 0.877 nan 8.210 nan 0.000 0.446 134 E N 4.175 124.351 120.200 -0.039 0.000 2.458 134 E HA -0.038 4.293 4.350 -0.030 0.000 0.264 134 E C -0.202 176.365 176.600 -0.054 0.000 1.097 134 E CA -0.434 55.942 56.400 -0.040 0.000 0.973 134 E CB 0.759 30.438 29.700 -0.034 0.000 0.963 134 E HN 0.349 nan 8.360 nan 0.000 0.451 135 E N 1.654 121.821 120.200 -0.054 0.000 2.529 135 E HA -0.031 4.301 4.350 -0.030 0.000 0.259 135 E C -0.067 176.492 176.600 -0.069 0.000 0.966 135 E CA 0.743 57.102 56.400 -0.068 0.000 0.937 135 E CB 0.210 29.874 29.700 -0.060 0.000 0.923 135 E HN 0.564 nan 8.360 nan 0.000 0.468 136 M N -0.001 119.546 119.600 -0.088 0.000 2.833 136 M HA 0.368 4.830 4.480 -0.030 0.000 0.270 136 M C -1.031 175.212 176.300 -0.096 0.000 1.209 136 M CA -0.871 54.379 55.300 -0.085 0.000 0.826 136 M CB 1.464 34.007 32.600 -0.095 0.000 1.657 136 M HN -0.017 nan 8.290 nan 0.000 0.492 137 S N 1.786 117.443 115.700 -0.071 0.000 2.465 137 S HA 0.712 5.164 4.470 -0.030 0.000 0.279 137 S C -0.980 173.566 174.600 -0.090 0.000 1.201 137 S CA -0.610 57.560 58.200 -0.049 0.000 1.053 137 S CB 0.773 63.963 63.200 -0.016 0.000 0.953 137 S HN 0.509 nan 8.310 nan 0.000 0.488 138 L N 5.718 126.868 121.223 -0.122 0.000 2.406 138 L HA 0.534 4.856 4.340 -0.030 0.000 0.272 138 L C -2.737 174.105 176.870 -0.047 0.000 0.980 138 L CA -2.011 52.704 54.840 -0.209 0.000 0.831 138 L CB 1.357 43.058 42.059 -0.597 0.000 1.253 138 L HN 0.317 nan 8.230 nan 0.000 0.406 139 P HA 0.550 nan 4.420 nan 0.000 0.264 139 P C -0.444 176.944 177.300 0.146 0.000 1.229 139 P CA 0.093 63.240 63.100 0.078 0.000 0.780 139 P CB 0.434 32.158 31.700 0.041 0.000 0.808 140 G N 1.703 110.662 108.800 0.264 0.000 2.352 140 G HA2 0.275 4.217 3.960 -0.030 0.000 0.305 140 G HA3 0.275 4.217 3.960 -0.030 0.000 0.305 140 G C -1.611 173.520 174.900 0.385 0.000 1.537 140 G CA -1.123 44.175 45.100 0.331 0.000 0.959 140 G HN 0.509 nan 8.290 nan 0.000 0.668 141 R N 0.388 120.999 120.500 0.185 0.000 2.441 141 R HA 0.700 5.022 4.340 -0.030 0.000 0.284 141 R C 0.299 176.523 176.300 -0.127 0.000 1.070 141 R CA -0.514 55.583 56.100 -0.004 0.000 1.047 141 R CB 0.427 30.693 30.300 -0.056 0.000 1.016 141 R HN 0.807 nan 8.270 nan 0.000 0.477 142 W N 2.841 123.889 121.300 -0.421 0.000 2.902 142 W HA 0.571 5.206 4.660 -0.043 0.000 0.346 142 W C -1.455 174.880 176.519 -0.306 0.000 1.139 142 W CA -1.188 55.778 57.345 -0.631 0.000 1.139 142 W CB 0.890 29.607 29.460 -1.238 0.000 1.439 142 W HN 0.495 nan 8.180 nan 0.000 0.558 143 K N 3.015 123.464 120.400 0.082 0.000 2.443 143 K HA 0.397 4.699 4.320 -0.030 0.000 0.252 143 K C -2.690 174.065 176.600 0.258 0.000 0.933 143 K CA -1.728 54.586 56.287 0.046 0.000 0.792 143 K CB 2.913 35.406 32.500 -0.012 0.000 1.185 143 K HN 0.057 nan 8.250 nan 0.000 0.425 144 P HA 0.200 nan 4.420 nan 0.000 0.281 144 P C -0.618 176.762 177.300 0.133 0.000 1.252 144 P CA -0.224 63.035 63.100 0.266 0.000 0.778 144 P CB 0.590 32.467 31.700 0.295 0.000 0.895 145 I N -0.707 119.929 120.570 0.111 0.000 3.354 145 I HA 0.620 4.772 4.170 -0.030 0.000 0.316 145 I C -0.974 175.195 176.117 0.086 0.000 1.182 145 I CA -1.942 59.408 61.300 0.084 0.000 0.942 145 I CB 2.258 40.305 38.000 0.078 0.000 1.299 145 I HN 0.089 nan 8.210 nan 0.000 0.473 146 M N 3.146 122.803 119.600 0.095 0.000 2.393 146 M HA 0.638 5.100 4.480 -0.030 0.000 0.316 146 M C -0.886 175.530 176.300 0.194 0.000 1.087 146 M CA -0.695 54.688 55.300 0.140 0.000 0.937 146 M CB 2.522 35.198 32.600 0.127 0.000 1.668 146 M HN 0.598 nan 8.290 nan 0.000 0.438 147 I N -1.032 119.656 120.570 0.197 0.000 3.002 147 I HA 1.042 5.194 4.170 -0.030 0.000 0.310 147 I C -0.255 175.880 176.117 0.031 0.000 1.087 147 I CA -0.874 60.506 61.300 0.134 0.000 1.017 147 I CB 2.167 40.196 38.000 0.048 0.000 1.226 147 I HN 0.651 nan 8.210 nan 0.000 0.443 148 G N 0.754 109.430 108.800 -0.207 0.000 2.511 148 G HA2 0.789 4.731 3.960 -0.030 0.000 0.318 148 G HA3 0.789 4.731 3.960 -0.030 0.000 0.318 148 G C -0.792 173.886 174.900 -0.369 0.000 1.210 148 G CA -0.580 44.117 45.100 -0.672 0.000 0.969 148 G HN 1.097 nan 8.290 nan 0.000 0.484 149 G N -1.071 107.502 108.800 -0.378 0.000 2.911 149 G HA2 0.416 4.358 3.960 -0.030 0.000 0.299 149 G HA3 0.416 4.358 3.960 -0.030 0.000 0.299 149 G C 0.654 175.439 174.900 -0.191 0.000 1.283 149 G CA -0.357 44.617 45.100 -0.211 0.000 0.805 149 G HN 0.678 nan 8.290 nan 0.000 0.548 150 I N 0.180 120.678 120.570 -0.121 0.000 2.394 150 I HA 0.051 4.203 4.170 -0.030 0.000 0.251 150 I C 2.107 178.176 176.117 -0.081 0.000 1.136 150 I CA 1.707 62.952 61.300 -0.091 0.000 1.425 150 I CB 0.091 38.053 38.000 -0.063 0.000 1.079 150 I HN 0.505 nan 8.210 nan 0.000 0.425 151 G N -0.158 108.594 108.800 -0.081 0.000 2.986 151 G HA2 0.463 4.405 3.960 -0.030 0.000 0.213 151 G HA3 0.463 4.405 3.960 -0.030 0.000 0.213 151 G C 0.543 175.415 174.900 -0.047 0.000 1.156 151 G CA 0.530 45.599 45.100 -0.052 0.000 0.763 151 G HN 0.629 nan 8.290 nan 0.000 0.547 152 G N -0.827 107.904 108.800 -0.115 0.000 2.347 152 G HA2 0.276 4.218 3.960 -0.030 0.000 0.224 152 G HA3 0.276 4.218 3.960 -0.030 0.000 0.224 152 G C -1.555 173.182 174.900 -0.273 0.000 1.318 152 G CA -1.038 44.014 45.100 -0.079 0.000 1.016 152 G HN 0.126 nan 8.290 nan 0.000 0.469 153 F N 0.945 120.896 119.950 0.001 0.000 2.522 153 F HA 0.823 5.358 4.527 0.013 0.000 0.324 153 F C 0.770 176.572 175.800 0.003 0.000 1.077 153 F CA -0.661 57.341 58.000 0.003 0.000 0.944 153 F CB 2.048 41.051 39.000 0.005 0.000 1.175 153 F HN 0.631 nan 8.300 nan 0.000 0.468 154 I N -0.638 120.032 120.570 0.167 0.000 2.934 154 I HA 0.600 4.752 4.170 -0.030 0.000 0.306 154 I C -1.295 174.883 176.117 0.102 0.000 1.110 154 I CA -1.144 60.216 61.300 0.100 0.000 1.019 154 I CB 2.341 40.365 38.000 0.041 0.000 1.227 154 I HN 0.498 nan 8.210 nan 0.000 0.434 155 K N 3.833 124.274 120.400 0.069 0.000 2.156 155 K HA 0.706 5.008 4.320 -0.030 0.000 0.271 155 K C -0.922 175.697 176.600 0.032 0.000 0.995 155 K CA -0.587 55.735 56.287 0.059 0.000 0.890 155 K CB 1.613 34.144 32.500 0.050 0.000 1.073 155 K HN 0.689 nan 8.250 nan 0.000 0.454 156 V N 0.495 120.432 119.914 0.037 0.000 3.130 156 V HA 0.609 4.711 4.120 -0.030 0.000 0.310 156 V C -1.009 175.092 176.094 0.013 0.000 1.158 156 V CA -1.295 61.011 62.300 0.011 0.000 1.029 156 V CB 1.774 33.615 31.823 0.030 0.000 1.057 156 V HN 0.780 nan 8.190 nan 0.000 0.436 157 R N 1.623 122.098 120.500 -0.043 0.000 2.265 157 R HA 0.451 4.773 4.340 -0.030 0.000 0.319 157 R C -0.483 175.876 176.300 0.099 0.000 1.006 157 R CA -0.367 55.696 56.100 -0.062 0.000 0.880 157 R CB 1.479 31.492 30.300 -0.477 0.000 1.077 157 R HN 0.874 nan 8.270 nan 0.000 0.454 158 Q N 3.514 123.387 119.800 0.122 0.000 2.331 158 Q HA 0.174 4.496 4.340 -0.030 0.000 0.257 158 Q C -1.429 174.623 176.000 0.087 0.000 0.957 158 Q CA -0.402 55.480 55.803 0.131 0.000 0.923 158 Q CB 0.674 29.473 28.738 0.101 0.000 1.212 158 Q HN 0.507 nan 8.270 nan 0.000 0.443 159 Y N 2.560 122.932 120.300 0.120 0.000 2.335 159 Y HA 0.305 4.837 4.550 -0.031 0.000 0.338 159 Y C -0.233 175.713 175.900 0.077 0.000 0.977 159 Y CA -0.769 57.403 58.100 0.120 0.000 1.114 159 Y CB 1.472 39.991 38.460 0.098 0.000 1.182 159 Y HN 0.592 nan 8.280 nan 0.000 0.463 160 D N 2.176 122.692 120.400 0.194 0.000 2.268 160 D HA 0.200 4.822 4.640 -0.030 0.000 0.249 160 D C -0.333 176.036 176.300 0.115 0.000 1.008 160 D CA -0.378 53.696 54.000 0.124 0.000 0.939 160 D CB 1.211 42.058 40.800 0.078 0.000 1.170 160 D HN 0.573 nan 8.370 nan 0.000 0.468 161 Q N -0.118 119.731 119.800 0.081 0.000 2.435 161 Q HA -0.173 4.149 4.340 -0.030 0.000 0.312 161 Q C -0.443 175.597 176.000 0.066 0.000 1.333 161 Q CA 0.374 56.215 55.803 0.064 0.000 0.883 161 Q CB -0.917 27.853 28.738 0.054 0.000 1.170 161 Q HN 0.357 nan 8.270 nan 0.000 0.443 162 I N 1.222 121.832 120.570 0.068 0.000 2.342 162 I HA 0.260 4.412 4.170 -0.030 0.000 0.291 162 I C 0.968 177.101 176.117 0.027 0.000 1.010 162 I CA -0.548 60.780 61.300 0.047 0.000 1.308 162 I CB 0.861 38.881 38.000 0.033 0.000 1.400 162 I HN 0.192 nan 8.210 nan 0.000 0.488 163 I N 7.266 127.847 120.570 0.018 0.000 2.471 163 I HA 0.279 4.431 4.170 -0.030 0.000 0.286 163 I C 0.153 176.273 176.117 0.004 0.000 1.079 163 I CA 0.200 61.508 61.300 0.013 0.000 1.398 163 I CB 0.799 38.805 38.000 0.011 0.000 1.403 163 I HN 0.456 nan 8.210 nan 0.000 0.530 164 I N 5.865 126.440 120.570 0.009 0.000 2.752 164 I HA 0.361 4.513 4.170 -0.030 0.000 0.295 164 I C -1.135 174.991 176.117 0.015 0.000 1.219 164 I CA -0.463 60.840 61.300 0.005 0.000 1.030 164 I CB 2.387 40.388 38.000 0.002 0.000 1.259 164 I HN 0.597 nan 8.210 nan 0.000 0.423 165 E N 6.799 127.007 120.200 0.014 0.000 2.166 165 E HA 0.577 4.909 4.350 -0.030 0.000 0.275 165 E C -1.449 175.172 176.600 0.035 0.000 0.941 165 E CA -0.653 55.763 56.400 0.026 0.000 0.784 165 E CB 1.694 31.403 29.700 0.015 0.000 1.115 165 E HN 0.503 nan 8.360 nan 0.000 0.399 166 I N 3.860 124.467 120.570 0.063 0.000 2.420 166 I HA 0.341 4.493 4.170 -0.030 0.000 0.282 166 I C 0.213 176.393 176.117 0.105 0.000 1.019 166 I CA -0.408 60.928 61.300 0.060 0.000 1.130 166 I CB 1.683 39.708 38.000 0.042 0.000 1.262 166 I HN 0.807 nan 8.210 nan 0.000 0.454 167 A N 4.714 127.583 122.820 0.083 0.000 2.832 167 A HA -0.112 4.190 4.320 -0.030 0.000 0.280 167 A C 1.496 179.182 177.584 0.170 0.000 1.464 167 A CA 1.061 53.164 52.037 0.111 0.000 0.804 167 A CB -1.868 17.194 19.000 0.103 0.000 1.020 167 A HN 1.830 nan 8.150 nan 0.000 0.563 168 G N -2.941 105.915 108.800 0.093 0.000 2.176 168 G HA2 -0.215 3.727 3.960 -0.030 0.000 0.253 168 G HA3 -0.215 3.727 3.960 -0.030 0.000 0.253 168 G C -0.106 174.741 174.900 -0.089 0.000 0.979 168 G CA 0.943 46.044 45.100 0.001 0.000 0.641 168 G HN 1.693 nan 8.290 nan 0.000 0.530 169 H N 0.102 119.172 119.070 0.001 0.000 2.467 169 H HA 0.640 5.178 4.556 -0.030 0.000 0.326 169 H C 0.329 175.658 175.328 0.002 0.000 1.094 169 H CA -0.355 55.694 56.048 0.002 0.000 1.253 169 H CB 1.574 31.337 29.762 0.003 0.000 1.439 169 H HN 0.179 nan 8.280 nan 0.000 0.479 170 K N 1.998 122.443 120.400 0.075 0.000 2.249 170 K HA 0.650 4.952 4.320 -0.030 0.000 0.280 170 K C -1.105 175.529 176.600 0.056 0.000 1.033 170 K CA -0.416 55.900 56.287 0.048 0.000 0.946 170 K CB 0.512 33.023 32.500 0.019 0.000 1.005 170 K HN 0.728 nan 8.250 nan 0.000 0.469 171 A N 4.797 127.642 122.820 0.041 0.000 2.486 171 A HA 0.724 5.026 4.320 -0.030 0.000 0.300 171 A C -1.300 176.301 177.584 0.027 0.000 1.048 171 A CA -0.803 51.255 52.037 0.035 0.000 0.696 171 A CB 0.871 19.891 19.000 0.034 0.000 1.278 171 A HN 0.641 nan 8.150 nan 0.000 0.405 172 I N 2.124 122.711 120.570 0.027 0.000 2.503 172 I HA 0.628 4.780 4.170 -0.030 0.000 0.282 172 I C 0.456 176.592 176.117 0.031 0.000 1.059 172 I CA -0.146 61.171 61.300 0.027 0.000 1.081 172 I CB 1.806 39.821 38.000 0.026 0.000 1.210 172 I HN 0.943 nan 8.210 nan 0.000 0.450 173 G N 3.293 112.114 108.800 0.036 0.000 2.578 173 G HA2 0.335 4.277 3.960 -0.030 0.000 0.302 173 G HA3 0.335 4.277 3.960 -0.030 0.000 0.302 173 G C -1.139 173.795 174.900 0.055 0.000 1.243 173 G CA -0.390 44.735 45.100 0.041 0.000 0.843 173 G HN 0.239 nan 8.290 nan 0.000 0.486 174 T N 0.622 115.211 114.554 0.058 0.000 2.814 174 T HA 0.489 4.821 4.350 -0.030 0.000 0.297 174 T C -0.284 174.461 174.700 0.074 0.000 0.956 174 T CA 0.145 62.291 62.100 0.078 0.000 1.123 174 T CB 1.101 70.011 68.868 0.070 0.000 0.902 174 T HN 0.492 nan 8.240 nan 0.000 0.528 175 V N 5.515 125.491 119.914 0.104 0.000 2.531 175 V HA 0.415 4.516 4.120 -0.030 0.000 0.301 175 V C -0.167 176.008 176.094 0.134 0.000 1.034 175 V CA -0.896 61.451 62.300 0.077 0.000 0.865 175 V CB 1.631 33.466 31.823 0.021 0.000 0.995 175 V HN 0.726 nan 8.190 nan 0.000 0.424 176 L N 5.141 126.419 121.223 0.092 0.000 2.307 176 L HA 0.674 4.996 4.340 -0.030 0.000 0.282 176 L C -0.604 176.306 176.870 0.066 0.000 1.051 176 L CA -0.751 54.153 54.840 0.106 0.000 0.804 176 L CB 1.749 43.849 42.059 0.068 0.000 1.197 176 L HN 0.330 nan 8.230 nan 0.000 0.431 177 V N 2.175 122.140 119.914 0.084 0.000 2.448 177 V HA 0.921 5.023 4.120 -0.030 0.000 0.295 177 V C 0.353 176.431 176.094 -0.026 0.000 1.025 177 V CA -0.229 62.075 62.300 0.005 0.000 0.859 177 V CB 1.324 33.134 31.823 -0.021 0.000 0.988 177 V HN 1.017 nan 8.190 nan 0.000 0.431 178 G N 5.022 113.800 108.800 -0.037 0.000 2.428 178 G HA2 0.448 4.390 3.960 -0.030 0.000 0.304 178 G HA3 0.448 4.390 3.960 -0.030 0.000 0.304 178 G C -3.087 171.793 174.900 -0.033 0.000 1.303 178 G CA -0.536 44.539 45.100 -0.042 0.000 0.825 178 G HN 0.386 nan 8.290 nan 0.000 0.484 179 P HA 0.157 nan 4.420 nan 0.000 0.232 179 P C 0.287 177.576 177.300 -0.017 0.000 1.738 179 P CA 0.378 63.466 63.100 -0.021 0.000 0.948 179 P CB -0.304 31.387 31.700 -0.015 0.000 1.943 180 T N 1.348 115.890 114.554 -0.019 0.000 2.897 180 T HA 0.244 4.576 4.350 -0.030 0.000 0.294 180 T C -1.222 173.466 174.700 -0.020 0.000 1.004 180 T CA -1.585 60.504 62.100 -0.020 0.000 1.106 180 T CB 0.497 69.353 68.868 -0.020 0.000 0.949 180 T HN -0.004 nan 8.240 nan 0.000 0.520 181 P HA 0.062 nan 4.420 nan 0.000 0.218 181 P C -0.162 177.127 177.300 -0.018 0.000 1.148 181 P CA 0.491 63.580 63.100 -0.019 0.000 0.822 181 P CB 0.226 31.914 31.700 -0.021 0.000 0.784 182 V N -1.291 118.612 119.914 -0.020 0.000 3.120 182 V HA 0.324 4.426 4.120 -0.030 0.000 0.303 182 V C -1.521 174.561 176.094 -0.019 0.000 1.238 182 V CA -1.122 61.167 62.300 -0.018 0.000 1.008 182 V CB 2.188 34.000 31.823 -0.017 0.000 1.064 182 V HN -0.252 nan 8.190 nan 0.000 0.434 183 N N 5.214 123.903 118.700 -0.019 0.000 2.475 183 N HA 0.435 5.157 4.740 -0.030 0.000 0.267 183 N C -0.416 175.084 175.510 -0.017 0.000 1.169 183 N CA 0.279 53.317 53.050 -0.019 0.000 0.947 183 N CB 0.581 39.056 38.487 -0.020 0.000 1.061 183 N HN 0.756 nan 8.380 nan 0.000 0.466 184 I N -1.016 119.545 120.570 -0.017 0.000 2.545 184 I HA 0.503 4.655 4.170 -0.030 0.000 0.292 184 I C -0.832 175.278 176.117 -0.012 0.000 1.040 184 I CA -0.998 60.292 61.300 -0.016 0.000 1.068 184 I CB 1.841 39.830 38.000 -0.018 0.000 1.251 184 I HN 0.034 nan 8.210 nan 0.000 0.424 185 I N 5.066 125.629 120.570 -0.012 0.000 2.297 185 I HA 0.454 4.606 4.170 -0.030 0.000 0.291 185 I C 0.956 177.068 176.117 -0.009 0.000 1.033 185 I CA 0.098 61.393 61.300 -0.008 0.000 1.253 185 I CB 0.598 38.593 38.000 -0.009 0.000 1.396 185 I HN 0.897 nan 8.210 nan 0.000 0.476 186 G N 5.780 114.577 108.800 -0.005 0.000 2.537 186 G HA2 0.348 4.290 3.960 -0.030 0.000 0.297 186 G HA3 0.348 4.290 3.960 -0.030 0.000 0.297 186 G C 0.913 175.811 174.900 -0.003 0.000 1.310 186 G CA -0.510 44.586 45.100 -0.005 0.000 1.027 186 G HN 0.572 nan 8.290 nan 0.000 0.505 187 R N 0.154 120.653 120.500 -0.003 0.000 2.159 187 R HA -0.140 4.182 4.340 -0.030 0.000 0.237 187 R C 2.398 178.700 176.300 0.004 0.000 1.131 187 R CA 1.446 57.546 56.100 -0.001 0.000 0.982 187 R CB -0.186 30.114 30.300 -0.000 0.000 0.868 187 R HN 0.707 nan 8.270 nan 0.000 0.453 188 N N 1.236 119.941 118.700 0.008 0.000 2.205 188 N HA -0.192 4.530 4.740 -0.030 0.000 0.186 188 N C 1.521 177.039 175.510 0.013 0.000 1.015 188 N CA 1.486 54.544 53.050 0.013 0.000 0.862 188 N CB -0.234 38.265 38.487 0.020 0.000 0.986 188 N HN 0.302 nan 8.380 nan 0.000 0.429 189 L N -0.299 120.931 121.223 0.010 0.000 2.470 189 L HA 0.231 4.552 4.340 -0.030 0.000 0.219 189 L C 2.415 179.287 176.870 0.003 0.000 1.071 189 L CA -0.031 54.816 54.840 0.010 0.000 0.850 189 L CB -0.119 41.947 42.059 0.012 0.000 1.040 189 L HN -0.021 nan 8.230 nan 0.000 0.475 190 L N 0.262 121.483 121.223 -0.005 0.000 2.083 190 L HA -0.181 4.141 4.340 -0.030 0.000 0.209 190 L C 2.809 179.670 176.870 -0.015 0.000 1.083 190 L CA 1.973 56.804 54.840 -0.016 0.000 0.752 190 L CB -0.911 41.138 42.059 -0.017 0.000 0.899 190 L HN 0.438 nan 8.230 nan 0.000 0.433 191 T N -3.584 110.967 114.554 -0.005 0.000 2.867 191 T HA -0.201 4.131 4.350 -0.030 0.000 0.268 191 T C 1.767 176.469 174.700 0.002 0.000 1.057 191 T CA 0.848 62.946 62.100 -0.002 0.000 1.136 191 T CB -0.255 68.615 68.868 0.003 0.000 0.874 191 T HN 0.364 nan 8.240 nan 0.000 0.466 192 Q N 1.005 120.810 119.800 0.008 0.000 2.124 192 Q HA 0.033 4.355 4.340 -0.030 0.000 0.202 192 Q C 2.407 178.421 176.000 0.023 0.000 0.977 192 Q CA 1.515 57.328 55.803 0.017 0.000 0.850 192 Q CB -0.434 28.317 28.738 0.022 0.000 0.901 192 Q HN 0.844 nan 8.270 nan 0.000 0.429 193 I N -3.783 116.793 120.570 0.010 0.000 3.684 193 I HA 0.319 4.471 4.170 -0.030 0.000 0.304 193 I C 0.827 176.924 176.117 -0.034 0.000 1.278 193 I CA 0.580 61.882 61.300 0.004 0.000 1.272 193 I CB -0.105 37.871 38.000 -0.040 0.000 1.029 193 I HN 0.155 nan 8.210 nan 0.000 0.458 194 G N 1.774 110.562 108.800 -0.020 0.000 2.160 194 G HA2 -0.204 3.738 3.960 -0.030 0.000 0.244 194 G HA3 -0.204 3.738 3.960 -0.030 0.000 0.244 194 G C 0.305 175.179 174.900 -0.044 0.000 1.022 194 G CA 0.050 45.136 45.100 -0.023 0.000 0.741 194 G HN 0.947 nan 8.290 nan 0.000 0.508 195 A N 0.087 122.876 122.820 -0.052 0.000 2.401 195 A HA 0.857 5.159 4.320 -0.030 0.000 0.259 195 A C 0.764 178.330 177.584 -0.030 0.000 1.103 195 A CA 1.023 53.028 52.037 -0.054 0.000 0.789 195 A CB 0.614 19.579 19.000 -0.059 0.000 1.035 195 A HN 1.882 nan 8.150 nan 0.000 0.491 196 T N 0.004 114.543 114.554 -0.025 0.000 2.896 196 T HA 0.645 4.977 4.350 -0.030 0.000 0.297 196 T C -0.589 174.111 174.700 -0.000 0.000 1.108 196 T CA -0.704 61.389 62.100 -0.012 0.000 1.004 196 T CB 0.854 69.713 68.868 -0.016 0.000 1.159 196 T HN 0.442 nan 8.240 nan 0.000 0.499 197 L N 2.216 123.451 121.223 0.020 0.000 2.307 197 L HA 0.558 4.880 4.340 -0.030 0.000 0.282 197 L C -0.002 176.907 176.870 0.064 0.000 1.051 197 L CA -0.767 54.109 54.840 0.060 0.000 0.804 197 L CB 0.910 43.027 42.059 0.097 0.000 1.197 197 L HN 0.696 nan 8.230 nan 0.000 0.431 198 N N 3.863 122.616 118.700 0.088 0.000 2.235 198 N HA 0.647 5.369 4.740 -0.030 0.000 0.293 198 N C -1.251 174.341 175.510 0.137 0.000 1.083 198 N CA -0.335 52.723 53.050 0.014 0.000 0.801 198 N CB 2.904 41.380 38.487 -0.018 0.000 1.559 198 N HN 0.403 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 4.509 4.527 -0.030 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 199 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574