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 3jw2_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIISRNLL 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 0.000 177.317 177.300 0.029 0.000 1.155 101 P CA 0.000 63.128 63.100 0.047 0.000 0.800 101 P CB 0.000 31.737 31.700 0.061 0.000 0.726 102 Q N 1.468 121.288 119.800 0.033 0.000 2.339 102 Q HA 0.642 4.979 4.340 -0.004 0.000 0.268 102 Q C -1.275 174.748 176.000 0.040 0.000 1.027 102 Q CA -0.490 55.333 55.803 0.032 0.000 0.759 102 Q CB 0.831 29.591 28.738 0.036 0.000 1.244 102 Q HN 0.406 nan 8.270 nan 0.000 0.464 103 I N 4.096 124.684 120.570 0.031 0.000 2.339 103 I HA 0.285 4.452 4.170 -0.004 0.000 0.290 103 I C 0.579 176.713 176.117 0.029 0.000 0.994 103 I CA -0.699 60.622 61.300 0.035 0.000 1.191 103 I CB 1.636 39.649 38.000 0.022 0.000 1.343 103 I HN 0.661 nan 8.210 nan 0.000 0.458 104 T N 3.709 118.299 114.554 0.060 0.000 2.816 104 T HA 0.470 4.818 4.350 -0.004 0.000 0.282 104 T C 0.435 175.110 174.700 -0.042 0.000 0.993 104 T CA -0.611 61.512 62.100 0.039 0.000 0.994 104 T CB 1.264 70.266 68.868 0.223 0.000 1.025 104 T HN 0.476 nan 8.240 nan 0.000 0.529 105 L N -0.373 120.704 121.223 -0.243 0.000 3.110 105 L HA 0.341 4.679 4.340 -0.004 0.000 0.266 105 L C 0.870 177.569 176.870 -0.284 0.000 1.257 105 L CA -0.583 54.111 54.840 -0.245 0.000 1.038 105 L CB -0.284 41.616 42.059 -0.266 0.000 1.395 105 L HN 0.747 nan 8.230 nan 0.000 0.566 106 W N 0.677 121.973 121.300 -0.006 0.000 2.465 106 W HA -0.010 4.649 4.660 -0.003 0.000 0.268 106 W C 1.111 177.626 176.519 -0.007 0.000 1.242 106 W CA 0.280 57.621 57.345 -0.007 0.000 1.248 106 W CB 0.191 29.648 29.460 -0.004 0.000 1.118 106 W HN -0.058 nan 8.180 nan 0.000 0.587 107 K N 0.342 120.841 120.400 0.166 0.000 2.395 107 K HA 0.395 4.712 4.320 -0.004 0.000 0.245 107 K C -0.134 176.490 176.600 0.040 0.000 1.017 107 K CA -1.153 55.191 56.287 0.096 0.000 0.852 107 K CB 0.937 33.494 32.500 0.095 0.000 1.311 107 K HN -0.198 nan 8.250 nan 0.000 0.452 108 R N 2.124 122.639 120.500 0.025 0.000 2.522 108 R HA 0.085 4.422 4.340 -0.004 0.000 0.284 108 R C -1.891 174.414 176.300 0.008 0.000 1.032 108 R CA -1.207 54.896 56.100 0.005 0.000 1.049 108 R CB -0.255 30.047 30.300 0.003 0.000 0.956 108 R HN 0.274 nan 8.270 nan 0.000 0.422 109 P HA 0.063 nan 4.420 nan 0.000 0.249 109 P C -0.650 176.653 177.300 0.005 0.000 1.737 109 P CA 0.231 63.332 63.100 0.003 0.000 1.128 109 P CB 0.116 31.811 31.700 -0.009 0.000 1.942 110 L N 3.096 124.325 121.223 0.011 0.000 2.312 110 L HA 0.523 4.861 4.340 -0.004 0.000 0.281 110 L C 0.924 177.802 176.870 0.014 0.000 1.070 110 L CA -0.808 54.038 54.840 0.010 0.000 0.805 110 L CB 1.608 43.673 42.059 0.009 0.000 1.174 110 L HN 0.121 nan 8.230 nan 0.000 0.434 111 V N -0.816 119.106 119.914 0.014 0.000 3.167 111 V HA 0.633 4.751 4.120 -0.004 0.000 0.310 111 V C -0.260 175.843 176.094 0.015 0.000 1.207 111 V CA -0.636 61.675 62.300 0.019 0.000 1.059 111 V CB 2.011 33.851 31.823 0.028 0.000 1.079 111 V HN 0.631 nan 8.190 nan 0.000 0.446 112 T N 3.373 117.936 114.554 0.017 0.000 2.837 112 T HA 0.742 5.090 4.350 -0.004 0.000 0.285 112 T C -0.090 174.618 174.700 0.013 0.000 0.984 112 T CA -0.025 62.082 62.100 0.010 0.000 1.049 112 T CB 0.749 69.622 68.868 0.007 0.000 0.947 112 T HN 0.943 nan 8.240 nan 0.000 0.472 113 I N -0.324 120.250 120.570 0.007 0.000 2.957 113 I HA 0.786 4.954 4.170 -0.004 0.000 0.310 113 I C -0.769 175.348 176.117 -0.001 0.000 1.063 113 I CA -1.278 60.026 61.300 0.007 0.000 1.033 113 I CB 2.314 40.317 38.000 0.005 0.000 1.230 113 I HN 0.384 nan 8.210 nan 0.000 0.447 114 K N 4.512 124.911 120.400 -0.002 0.000 2.507 114 K HA 0.673 4.990 4.320 -0.004 0.000 0.252 114 K C -1.982 174.611 176.600 -0.012 0.000 0.943 114 K CA -0.640 55.642 56.287 -0.008 0.000 0.808 114 K CB 2.308 34.803 32.500 -0.008 0.000 1.142 114 K HN 0.838 nan 8.250 nan 0.000 0.426 115 I N 2.689 123.247 120.570 -0.020 0.000 2.571 115 I HA 0.385 4.553 4.170 -0.004 0.000 0.289 115 I C 0.266 176.361 176.117 -0.037 0.000 1.115 115 I CA 0.089 61.372 61.300 -0.028 0.000 1.045 115 I CB 1.771 39.750 38.000 -0.036 0.000 1.238 115 I HN 0.884 nan 8.210 nan 0.000 0.424 116 G N 4.659 113.437 108.800 -0.037 0.000 2.249 116 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.273 116 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.273 116 G C 1.037 175.920 174.900 -0.029 0.000 1.036 116 G CA 0.429 45.506 45.100 -0.039 0.000 0.824 116 G HN 2.117 nan 8.290 nan 0.000 0.504 117 G N -2.009 106.777 108.800 -0.022 0.000 2.175 117 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.265 117 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.265 117 G C 0.251 175.140 174.900 -0.018 0.000 0.979 117 G CA 1.336 46.425 45.100 -0.017 0.000 0.663 117 G HN 1.288 nan 8.290 nan 0.000 0.533 118 Q N -0.619 119.168 119.800 -0.021 0.000 2.309 118 Q HA 0.726 5.063 4.340 -0.004 0.000 0.264 118 Q C 0.125 176.115 176.000 -0.017 0.000 1.008 118 Q CA -0.787 55.004 55.803 -0.020 0.000 0.853 118 Q CB 1.978 30.701 28.738 -0.025 0.000 1.314 118 Q HN 0.312 nan 8.270 nan 0.000 0.448 119 L N 2.375 123.589 121.223 -0.014 0.000 2.292 119 L HA 0.499 4.837 4.340 -0.004 0.000 0.284 119 L C -0.202 176.661 176.870 -0.011 0.000 1.065 119 L CA -0.238 54.595 54.840 -0.011 0.000 0.806 119 L CB 0.751 42.805 42.059 -0.008 0.000 1.175 119 L HN 0.489 nan 8.230 nan 0.000 0.431 120 K N 1.935 122.329 120.400 -0.010 0.000 2.480 120 K HA 0.406 4.723 4.320 -0.004 0.000 0.258 120 K C -1.220 175.376 176.600 -0.006 0.000 0.990 120 K CA -0.876 55.405 56.287 -0.010 0.000 0.857 120 K CB 2.706 35.197 32.500 -0.015 0.000 1.384 120 K HN 0.439 nan 8.250 nan 0.000 0.446 121 E N 0.887 121.084 120.200 -0.006 0.000 2.216 121 E HA 0.577 4.924 4.350 -0.004 0.000 0.279 121 E C -1.538 175.060 176.600 -0.004 0.000 0.997 121 E CA -0.589 55.809 56.400 -0.002 0.000 0.817 121 E CB 1.342 31.041 29.700 -0.002 0.000 1.096 121 E HN 0.611 nan 8.360 nan 0.000 0.393 122 A N 3.857 126.676 122.820 -0.001 0.000 2.556 122 A HA 0.531 4.848 4.320 -0.004 0.000 0.294 122 A C -1.783 175.800 177.584 -0.001 0.000 1.091 122 A CA -0.782 51.254 52.037 -0.002 0.000 0.704 122 A CB 1.375 20.374 19.000 -0.002 0.000 1.300 122 A HN 0.561 nan 8.150 nan 0.000 0.406 123 L N 1.546 122.766 121.223 -0.005 0.000 2.282 123 L HA 0.564 4.902 4.340 -0.004 0.000 0.288 123 L C -0.770 176.095 176.870 -0.008 0.000 1.033 123 L CA -0.306 54.529 54.840 -0.007 0.000 0.807 123 L CB 0.838 42.890 42.059 -0.011 0.000 1.209 123 L HN 0.600 nan 8.230 nan 0.000 0.423 124 L N 4.914 126.132 121.223 -0.008 0.000 2.369 124 L HA 0.258 4.595 4.340 -0.004 0.000 0.279 124 L C -0.475 176.385 176.870 -0.018 0.000 1.108 124 L CA 0.025 54.859 54.840 -0.011 0.000 0.852 124 L CB 0.332 42.385 42.059 -0.010 0.000 1.169 124 L HN 0.607 nan 8.230 nan 0.000 0.452 125 D N 1.914 122.303 120.400 -0.018 0.000 2.454 125 D HA 0.122 4.759 4.640 -0.004 0.000 0.247 125 D C 1.085 177.372 176.300 -0.022 0.000 1.129 125 D CA -0.391 53.595 54.000 -0.023 0.000 0.877 125 D CB 1.525 42.311 40.800 -0.023 0.000 1.082 125 D HN 0.576 nan 8.370 nan 0.000 0.537 126 T N -0.251 114.288 114.554 -0.025 0.000 3.055 126 T HA 0.060 4.408 4.350 -0.004 0.000 0.265 126 T C 1.630 176.317 174.700 -0.022 0.000 1.111 126 T CA 0.540 62.627 62.100 -0.021 0.000 1.118 126 T CB 0.115 68.971 68.868 -0.020 0.000 0.909 126 T HN 0.298 nan 8.240 nan 0.000 0.501 127 G N 0.563 109.346 108.800 -0.029 0.000 3.181 127 G HA2 0.543 4.501 3.960 -0.004 0.000 0.219 127 G HA3 0.543 4.501 3.960 -0.004 0.000 0.219 127 G C 0.291 175.172 174.900 -0.031 0.000 1.182 127 G CA 0.004 45.086 45.100 -0.031 0.000 0.791 127 G HN 0.820 nan 8.290 nan 0.000 0.537 128 A N -0.051 122.753 122.820 -0.026 0.000 2.355 128 A HA 0.600 4.918 4.320 -0.004 0.000 0.317 128 A C 0.411 177.985 177.584 -0.017 0.000 1.094 128 A CA -0.545 51.476 52.037 -0.026 0.000 0.764 128 A CB 1.341 20.325 19.000 -0.027 0.000 1.230 128 A HN 0.009 nan 8.150 nan 0.000 0.448 129 D N 0.343 120.734 120.400 -0.015 0.000 2.120 129 D HA 0.002 4.640 4.640 -0.004 0.000 0.202 129 D C -0.047 176.254 176.300 0.000 0.000 0.972 129 D CA 1.385 55.382 54.000 -0.005 0.000 0.837 129 D CB 0.332 41.131 40.800 -0.001 0.000 0.989 129 D HN 0.616 nan 8.370 nan 0.000 0.469 130 D N -0.472 119.928 120.400 -0.000 0.000 2.433 130 D HA 0.198 4.836 4.640 -0.004 0.000 0.236 130 D C -0.754 175.549 176.300 0.005 0.000 1.026 130 D CA -0.330 53.675 54.000 0.008 0.000 0.884 130 D CB 1.988 42.798 40.800 0.018 0.000 1.384 130 D HN -0.223 nan 8.370 nan 0.000 0.477 131 T N 1.177 115.738 114.554 0.012 0.000 2.851 131 T HA 0.350 4.698 4.350 -0.004 0.000 0.298 131 T C -0.103 174.604 174.700 0.013 0.000 0.977 131 T CA -0.244 61.862 62.100 0.010 0.000 1.126 131 T CB 0.689 69.566 68.868 0.014 0.000 0.916 131 T HN 0.092 nan 8.240 nan 0.000 0.529 132 V N 5.314 125.230 119.914 0.003 0.000 2.577 132 V HA 0.560 4.677 4.120 -0.004 0.000 0.303 132 V C -0.224 175.866 176.094 -0.007 0.000 1.042 132 V CA -0.833 61.467 62.300 0.000 0.000 0.872 132 V CB 1.701 33.518 31.823 -0.009 0.000 0.998 132 V HN 0.777 nan 8.190 nan 0.000 0.423 133 I N 2.317 122.882 120.570 -0.009 0.000 2.740 133 I HA 0.469 4.636 4.170 -0.004 0.000 0.303 133 I C 0.266 176.367 176.117 -0.027 0.000 1.044 133 I CA -0.810 60.478 61.300 -0.019 0.000 1.064 133 I CB 2.516 40.501 38.000 -0.026 0.000 1.249 133 I HN 0.627 nan 8.210 nan 0.000 0.433 134 E N 2.076 122.258 120.200 -0.029 0.000 2.408 134 E HA 0.024 4.372 4.350 -0.004 0.000 0.259 134 E C -0.385 176.189 176.600 -0.043 0.000 1.110 134 E CA -0.407 55.974 56.400 -0.032 0.000 0.929 134 E CB 0.446 30.130 29.700 -0.028 0.000 0.971 134 E HN 0.338 nan 8.360 nan 0.000 0.438 135 E N 2.111 122.284 120.200 -0.045 0.000 2.900 135 E HA -0.096 4.252 4.350 -0.004 0.000 0.259 135 E C -0.649 175.915 176.600 -0.059 0.000 0.918 135 E CA 1.052 57.419 56.400 -0.055 0.000 0.960 135 E CB -0.009 29.663 29.700 -0.047 0.000 0.908 135 E HN 0.470 nan 8.360 nan 0.000 0.511 136 M N 0.960 120.513 119.600 -0.079 0.000 2.895 136 M HA 0.404 4.882 4.480 -0.004 0.000 0.271 136 M C -1.274 174.954 176.300 -0.121 0.000 1.174 136 M CA -0.807 54.441 55.300 -0.087 0.000 0.816 136 M CB 1.414 33.960 32.600 -0.090 0.000 1.647 136 M HN 0.102 nan 8.290 nan 0.000 0.506 137 S N 1.796 117.429 115.700 -0.112 0.000 2.475 137 S HA 0.780 5.248 4.470 -0.004 0.000 0.281 137 S C -0.723 173.757 174.600 -0.200 0.000 1.198 137 S CA -0.688 57.437 58.200 -0.125 0.000 1.063 137 S CB 0.490 63.651 63.200 -0.064 0.000 0.972 137 S HN 0.480 nan 8.310 nan 0.000 0.486 138 L N 4.312 125.337 121.223 -0.331 0.000 2.354 138 L HA 0.592 4.929 4.340 -0.004 0.000 0.264 138 L C -2.044 174.694 176.870 -0.221 0.000 1.008 138 L CA -2.178 52.405 54.840 -0.429 0.000 0.819 138 L CB 1.990 43.470 42.059 -0.965 0.000 1.339 138 L HN 0.423 nan 8.230 nan 0.000 0.420 139 P HA 0.378 nan 4.420 nan 0.000 0.274 139 P C 0.015 177.416 177.300 0.167 0.000 1.237 139 P CA 0.260 63.386 63.100 0.044 0.000 0.793 139 P CB 1.324 33.039 31.700 0.024 0.000 0.977 140 G N 1.298 110.204 108.800 0.175 0.000 2.725 140 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.220 140 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.220 140 G C -0.713 174.346 174.900 0.265 0.000 1.357 140 G CA -0.718 44.499 45.100 0.196 0.000 0.866 140 G HN 0.757 nan 8.290 nan 0.000 0.548 141 R N -0.243 120.355 120.500 0.164 0.000 2.532 141 R HA 0.594 4.932 4.340 -0.004 0.000 0.272 141 R C 0.403 176.728 176.300 0.042 0.000 1.032 141 R CA -0.089 56.057 56.100 0.077 0.000 1.089 141 R CB 0.924 31.199 30.300 -0.043 0.000 1.098 141 R HN 0.720 nan 8.270 nan 0.000 0.526 142 W N 0.761 121.905 121.300 -0.260 0.000 2.820 142 W HA 0.576 5.233 4.660 -0.005 0.000 0.350 142 W C -1.168 175.192 176.519 -0.265 0.000 1.116 142 W CA -1.026 56.016 57.345 -0.506 0.000 1.146 142 W CB 0.616 29.484 29.460 -0.986 0.000 1.433 142 W HN 0.307 nan 8.180 nan 0.000 0.561 143 K N 1.876 122.286 120.400 0.016 0.000 2.281 143 K HA 0.488 4.805 4.320 -0.004 0.000 0.242 143 K C -2.429 174.279 176.600 0.181 0.000 0.971 143 K CA -1.739 54.519 56.287 -0.047 0.000 0.834 143 K CB 2.479 34.960 32.500 -0.032 0.000 1.181 143 K HN 0.106 nan 8.250 nan 0.000 0.435 144 P HA 0.205 nan 4.420 nan 0.000 0.278 144 P C -1.395 175.985 177.300 0.134 0.000 1.238 144 P CA -0.319 62.905 63.100 0.206 0.000 0.794 144 P CB 1.145 32.909 31.700 0.107 0.000 0.955 145 K N 2.140 122.624 120.400 0.139 0.000 2.557 145 K HA 0.491 4.809 4.320 -0.004 0.000 0.261 145 K C -1.294 175.371 176.600 0.109 0.000 0.932 145 K CA -0.606 55.743 56.287 0.103 0.000 0.829 145 K CB 1.757 34.309 32.500 0.087 0.000 1.358 145 K HN 0.410 nan 8.250 nan 0.000 0.430 146 M N 5.671 125.346 119.600 0.125 0.000 2.243 146 M HA 0.470 4.947 4.480 -0.004 0.000 0.324 146 M C -0.524 175.911 176.300 0.224 0.000 1.031 146 M CA -0.932 54.480 55.300 0.187 0.000 0.949 146 M CB 1.369 34.091 32.600 0.204 0.000 1.615 146 M HN 0.501 nan 8.290 nan 0.000 0.430 147 I N -0.354 120.310 120.570 0.158 0.000 2.509 147 I HA 0.898 5.066 4.170 -0.004 0.000 0.293 147 I C -0.081 175.845 176.117 -0.317 0.000 1.020 147 I CA -0.874 60.426 61.300 -0.001 0.000 1.088 147 I CB 1.979 39.959 38.000 -0.033 0.000 1.267 147 I HN 0.674 nan 8.210 nan 0.000 0.430 148 G N 3.289 111.642 108.800 -0.746 0.000 2.335 148 G HA2 0.642 4.600 3.960 -0.004 0.000 0.316 148 G HA3 0.642 4.600 3.960 -0.004 0.000 0.316 148 G C -0.235 174.297 174.900 -0.614 0.000 1.129 148 G CA -0.497 43.734 45.100 -1.448 0.000 0.899 148 G HN 1.029 nan 8.290 nan 0.000 0.448 149 G N 0.792 109.329 108.800 -0.439 0.000 2.938 149 G HA2 0.415 4.373 3.960 -0.004 0.000 0.258 149 G HA3 0.415 4.373 3.960 -0.004 0.000 0.258 149 G C 0.981 175.780 174.900 -0.169 0.000 1.356 149 G CA -0.735 44.228 45.100 -0.229 0.000 1.052 149 G HN 0.575 nan 8.290 nan 0.000 0.550 150 I N -0.189 120.319 120.570 -0.103 0.000 2.361 150 I HA -0.052 4.116 4.170 -0.004 0.000 0.251 150 I C 2.269 178.357 176.117 -0.050 0.000 1.133 150 I CA 1.712 62.972 61.300 -0.068 0.000 1.413 150 I CB 0.074 38.045 38.000 -0.049 0.000 1.073 150 I HN 0.498 nan 8.210 nan 0.000 0.424 151 G N -0.268 108.502 108.800 -0.049 0.000 3.042 151 G HA2 0.462 4.420 3.960 -0.004 0.000 0.212 151 G HA3 0.462 4.420 3.960 -0.004 0.000 0.212 151 G C 0.517 175.415 174.900 -0.003 0.000 1.166 151 G CA 0.506 45.593 45.100 -0.021 0.000 0.767 151 G HN 0.671 nan 8.290 nan 0.000 0.546 152 G N -0.934 107.848 108.800 -0.031 0.000 2.302 152 G HA2 0.212 4.170 3.960 -0.004 0.000 0.276 152 G HA3 0.212 4.170 3.960 -0.004 0.000 0.276 152 G C -1.290 173.581 174.900 -0.049 0.000 1.316 152 G CA -1.118 44.011 45.100 0.048 0.000 0.988 152 G HN 0.097 nan 8.290 nan 0.000 0.479 153 F N 0.777 120.728 119.950 0.003 0.000 2.432 153 F HA 0.844 5.371 4.527 -0.001 0.000 0.329 153 F C 1.045 176.848 175.800 0.004 0.000 1.076 153 F CA -0.283 57.720 58.000 0.004 0.000 1.018 153 F CB 1.764 40.768 39.000 0.006 0.000 1.201 153 F HN 0.638 nan 8.300 nan 0.000 0.489 154 I N -1.196 119.471 120.570 0.161 0.000 2.994 154 I HA 0.543 4.711 4.170 -0.004 0.000 0.306 154 I C -1.402 174.776 176.117 0.101 0.000 1.195 154 I CA -1.142 60.216 61.300 0.096 0.000 1.001 154 I CB 2.388 40.407 38.000 0.033 0.000 1.244 154 I HN 0.257 nan 8.210 nan 0.000 0.437 155 K N 3.111 123.555 120.400 0.073 0.000 2.156 155 K HA 0.693 5.010 4.320 -0.004 0.000 0.271 155 K C -0.699 175.918 176.600 0.028 0.000 0.995 155 K CA -0.508 55.821 56.287 0.070 0.000 0.890 155 K CB 2.395 34.939 32.500 0.072 0.000 1.073 155 K HN 0.652 nan 8.250 nan 0.000 0.454 156 V N -0.164 119.766 119.914 0.027 0.000 3.160 156 V HA 0.600 4.718 4.120 -0.004 0.000 0.310 156 V C -0.775 175.281 176.094 -0.064 0.000 1.181 156 V CA -1.316 60.965 62.300 -0.031 0.000 1.047 156 V CB 2.033 33.853 31.823 -0.005 0.000 1.068 156 V HN 0.670 nan 8.190 nan 0.000 0.441 157 R N 1.534 121.916 120.500 -0.197 0.000 2.294 157 R HA 0.489 4.826 4.340 -0.004 0.000 0.319 157 R C -0.717 175.530 176.300 -0.089 0.000 0.984 157 R CA -0.419 55.476 56.100 -0.341 0.000 0.861 157 R CB 1.762 31.488 30.300 -0.957 0.000 1.104 157 R HN 0.890 nan 8.270 nan 0.000 0.451 158 Q N 3.492 123.300 119.800 0.014 0.000 2.331 158 Q HA 0.217 4.555 4.340 -0.004 0.000 0.257 158 Q C -1.460 174.500 176.000 -0.068 0.000 0.957 158 Q CA -0.473 55.349 55.803 0.032 0.000 0.923 158 Q CB 0.733 29.513 28.738 0.069 0.000 1.212 158 Q HN 0.499 nan 8.270 nan 0.000 0.443 159 Y N 2.260 122.625 120.300 0.108 0.000 2.352 159 Y HA 0.339 4.887 4.550 -0.003 0.000 0.339 159 Y C -0.145 175.797 175.900 0.069 0.000 0.992 159 Y CA -0.771 57.392 58.100 0.105 0.000 1.100 159 Y CB 1.504 40.009 38.460 0.075 0.000 1.192 159 Y HN 0.574 nan 8.280 nan 0.000 0.458 160 D N 1.680 122.194 120.400 0.190 0.000 2.268 160 D HA 0.169 4.807 4.640 -0.004 0.000 0.249 160 D C -0.341 176.024 176.300 0.109 0.000 1.008 160 D CA -0.518 53.554 54.000 0.121 0.000 0.939 160 D CB 1.472 42.319 40.800 0.079 0.000 1.170 160 D HN 0.591 nan 8.370 nan 0.000 0.468 161 Q N 0.032 119.878 119.800 0.077 0.000 2.451 161 Q HA -0.174 4.164 4.340 -0.004 0.000 0.305 161 Q C -0.795 175.240 176.000 0.058 0.000 1.345 161 Q CA 0.258 56.096 55.803 0.059 0.000 0.854 161 Q CB -0.568 28.201 28.738 0.051 0.000 1.162 161 Q HN 0.326 nan 8.270 nan 0.000 0.440 162 I N 1.227 121.832 120.570 0.059 0.000 2.365 162 I HA 0.266 4.434 4.170 -0.004 0.000 0.291 162 I C 0.914 177.046 176.117 0.024 0.000 1.004 162 I CA -0.456 60.868 61.300 0.039 0.000 1.311 162 I CB 1.091 39.110 38.000 0.032 0.000 1.401 162 I HN 0.199 nan 8.210 nan 0.000 0.491 163 I N 7.055 127.633 120.570 0.013 0.000 2.416 163 I HA 0.305 4.472 4.170 -0.004 0.000 0.288 163 I C 0.077 176.196 176.117 0.004 0.000 1.051 163 I CA 0.106 61.412 61.300 0.011 0.000 1.375 163 I CB 0.843 38.848 38.000 0.007 0.000 1.407 163 I HN 0.436 nan 8.210 nan 0.000 0.516 164 I N 6.227 126.803 120.570 0.010 0.000 2.692 164 I HA 0.302 4.470 4.170 -0.004 0.000 0.293 164 I C -1.016 175.112 176.117 0.017 0.000 1.200 164 I CA -0.420 60.885 61.300 0.008 0.000 1.036 164 I CB 2.200 40.205 38.000 0.008 0.000 1.258 164 I HN 0.619 nan 8.210 nan 0.000 0.421 165 E N 7.898 128.106 120.200 0.014 0.000 2.166 165 E HA 0.513 4.860 4.350 -0.004 0.000 0.275 165 E C -1.621 174.998 176.600 0.032 0.000 0.941 165 E CA -0.666 55.748 56.400 0.022 0.000 0.784 165 E CB 1.630 31.334 29.700 0.006 0.000 1.115 165 E HN 0.579 nan 8.360 nan 0.000 0.399 166 I N 3.474 124.082 120.570 0.063 0.000 2.411 166 I HA 0.291 4.458 4.170 -0.004 0.000 0.284 166 I C 0.300 176.490 176.117 0.122 0.000 1.012 166 I CA -0.501 60.842 61.300 0.073 0.000 1.119 166 I CB 1.700 39.739 38.000 0.066 0.000 1.261 166 I HN 0.793 nan 8.210 nan 0.000 0.448 167 A N 4.753 127.624 122.820 0.084 0.000 2.704 167 A HA -0.111 4.206 4.320 -0.004 0.000 0.299 167 A C 1.518 179.139 177.584 0.061 0.000 1.507 167 A CA 1.100 53.195 52.037 0.097 0.000 0.776 167 A CB -1.822 17.268 19.000 0.149 0.000 1.027 167 A HN 1.846 nan 8.150 nan 0.000 0.475 168 G N -2.330 106.459 108.800 -0.019 0.000 2.199 168 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.254 168 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.254 168 G C 0.006 174.756 174.900 -0.250 0.000 0.982 168 G CA 0.625 45.639 45.100 -0.143 0.000 0.632 168 G HN 1.525 nan 8.290 nan 0.000 0.529 169 H N 0.661 119.732 119.070 0.002 0.000 2.517 169 H HA 0.386 4.939 4.556 -0.004 0.000 0.317 169 H C 0.171 175.500 175.328 0.002 0.000 1.080 169 H CA -0.377 55.672 56.048 0.003 0.000 1.301 169 H CB 1.516 31.280 29.762 0.004 0.000 1.425 169 H HN -0.006 nan 8.280 nan 0.000 0.471 170 K N 2.189 122.640 120.400 0.086 0.000 2.322 170 K HA 0.455 4.773 4.320 -0.004 0.000 0.283 170 K C -0.702 175.934 176.600 0.059 0.000 1.042 170 K CA -0.244 56.075 56.287 0.052 0.000 0.958 170 K CB 0.640 33.158 32.500 0.030 0.000 0.984 170 K HN 0.819 nan 8.250 nan 0.000 0.473 171 A N 4.732 127.577 122.820 0.043 0.000 2.539 171 A HA 0.756 5.073 4.320 -0.004 0.000 0.296 171 A C -1.117 176.484 177.584 0.028 0.000 1.073 171 A CA -0.781 51.277 52.037 0.036 0.000 0.700 171 A CB 1.107 20.129 19.000 0.036 0.000 1.296 171 A HN 0.627 nan 8.150 nan 0.000 0.405 172 I N 1.393 121.979 120.570 0.027 0.000 2.529 172 I HA 0.611 4.779 4.170 -0.004 0.000 0.284 172 I C 0.350 176.485 176.117 0.030 0.000 1.088 172 I CA -0.137 61.179 61.300 0.027 0.000 1.062 172 I CB 1.899 39.914 38.000 0.025 0.000 1.218 172 I HN 0.986 nan 8.210 nan 0.000 0.442 173 G N 3.270 112.091 108.800 0.035 0.000 2.570 173 G HA2 0.384 4.342 3.960 -0.004 0.000 0.310 173 G HA3 0.384 4.342 3.960 -0.004 0.000 0.310 173 G C -1.202 173.730 174.900 0.053 0.000 1.266 173 G CA -0.393 44.731 45.100 0.039 0.000 0.825 173 G HN 0.251 nan 8.290 nan 0.000 0.483 174 T N 0.470 115.056 114.554 0.054 0.000 2.851 174 T HA 0.504 4.851 4.350 -0.004 0.000 0.298 174 T C -0.274 174.470 174.700 0.073 0.000 0.977 174 T CA 0.086 62.230 62.100 0.073 0.000 1.126 174 T CB 1.223 70.129 68.868 0.063 0.000 0.916 174 T HN 0.486 nan 8.240 nan 0.000 0.529 175 V N 5.231 125.209 119.914 0.106 0.000 2.531 175 V HA 0.431 4.549 4.120 -0.004 0.000 0.301 175 V C -0.221 175.959 176.094 0.144 0.000 1.034 175 V CA -0.891 61.466 62.300 0.095 0.000 0.865 175 V CB 1.660 33.522 31.823 0.064 0.000 0.995 175 V HN 0.719 nan 8.190 nan 0.000 0.424 176 L N 4.975 126.255 121.223 0.093 0.000 2.309 176 L HA 0.667 5.005 4.340 -0.004 0.000 0.282 176 L C -0.618 176.293 176.870 0.067 0.000 1.036 176 L CA -0.806 54.088 54.840 0.090 0.000 0.806 176 L CB 1.846 43.934 42.059 0.048 0.000 1.220 176 L HN 0.332 nan 8.230 nan 0.000 0.429 177 V N 2.130 122.087 119.914 0.072 0.000 2.409 177 V HA 0.890 5.008 4.120 -0.004 0.000 0.291 177 V C 0.370 176.440 176.094 -0.040 0.000 1.020 177 V CA -0.241 62.068 62.300 0.015 0.000 0.848 177 V CB 1.271 33.115 31.823 0.036 0.000 0.990 177 V HN 0.995 nan 8.190 nan 0.000 0.430 178 G N 5.005 113.781 108.800 -0.039 0.000 2.548 178 G HA2 0.532 4.490 3.960 -0.004 0.000 0.301 178 G HA3 0.532 4.490 3.960 -0.004 0.000 0.301 178 G C -3.147 171.732 174.900 -0.035 0.000 1.349 178 G CA -0.731 44.342 45.100 -0.046 0.000 0.792 178 G HN 0.391 nan 8.290 nan 0.000 0.481 179 P HA 0.169 nan 4.420 nan 0.000 0.235 179 P C 0.092 177.379 177.300 -0.021 0.000 1.765 179 P CA 0.384 63.470 63.100 -0.023 0.000 1.034 179 P CB -0.051 31.639 31.700 -0.017 0.000 1.984 180 T N 1.795 116.335 114.554 -0.023 0.000 2.909 180 T HA 0.348 4.696 4.350 -0.004 0.000 0.286 180 T C -1.484 173.203 174.700 -0.021 0.000 1.002 180 T CA -2.076 60.011 62.100 -0.023 0.000 1.074 180 T CB 0.851 69.705 68.868 -0.023 0.000 0.984 180 T HN -0.039 nan 8.240 nan 0.000 0.495 181 P HA 0.071 nan 4.420 nan 0.000 0.220 181 P C -0.225 177.065 177.300 -0.016 0.000 1.148 181 P CA 0.596 63.685 63.100 -0.018 0.000 0.803 181 P CB 0.047 31.736 31.700 -0.018 0.000 0.782 182 V N -5.782 114.121 119.914 -0.018 0.000 3.204 182 V HA 0.453 4.570 4.120 -0.004 0.000 0.298 182 V C -1.216 174.869 176.094 -0.016 0.000 1.328 182 V CA -1.427 60.864 62.300 -0.016 0.000 1.035 182 V CB 1.762 33.576 31.823 -0.014 0.000 1.095 182 V HN -0.269 nan 8.190 nan 0.000 0.442 183 N N 1.893 120.584 118.700 -0.015 0.000 2.483 183 N HA 0.523 5.260 4.740 -0.004 0.000 0.264 183 N C -0.785 174.718 175.510 -0.012 0.000 1.197 183 N CA 0.309 53.350 53.050 -0.014 0.000 0.927 183 N CB 1.137 39.616 38.487 -0.013 0.000 1.065 183 N HN 0.734 nan 8.380 nan 0.000 0.461 184 I N 3.021 123.584 120.570 -0.012 0.000 2.418 184 I HA 0.271 4.439 4.170 -0.004 0.000 0.287 184 I C -0.267 175.846 176.117 -0.008 0.000 1.008 184 I CA -0.691 60.602 61.300 -0.012 0.000 1.104 184 I CB 1.709 39.699 38.000 -0.017 0.000 1.264 184 I HN 0.172 nan 8.210 nan 0.000 0.438 185 I N 5.458 126.024 120.570 -0.006 0.000 2.297 185 I HA 0.308 4.475 4.170 -0.004 0.000 0.291 185 I C 0.447 176.561 176.117 -0.006 0.000 1.033 185 I CA 0.254 61.553 61.300 -0.003 0.000 1.253 185 I CB 0.636 38.637 38.000 0.000 0.000 1.396 185 I HN 0.530 nan 8.210 nan 0.000 0.476 186 S N 6.240 121.937 115.700 -0.004 0.000 2.745 186 S HA 0.480 4.947 4.470 -0.004 0.000 0.292 186 S C 1.413 176.010 174.600 -0.005 0.000 1.127 186 S CA -0.787 57.409 58.200 -0.006 0.000 1.007 186 S CB 1.381 64.578 63.200 -0.006 0.000 1.165 186 S HN 0.498 nan 8.310 nan 0.000 0.544 187 R N 1.980 122.477 120.500 -0.005 0.000 2.117 187 R HA -0.163 4.175 4.340 -0.004 0.000 0.243 187 R C 2.042 178.342 176.300 0.000 0.000 1.143 187 R CA 1.680 57.778 56.100 -0.004 0.000 0.968 187 R CB -0.657 29.641 30.300 -0.003 0.000 0.863 187 R HN 0.719 nan 8.270 nan 0.000 0.444 188 N N 1.185 119.888 118.700 0.004 0.000 2.205 188 N HA -0.190 4.548 4.740 -0.004 0.000 0.186 188 N C 1.534 177.050 175.510 0.009 0.000 1.015 188 N CA 1.467 54.522 53.050 0.009 0.000 0.862 188 N CB -0.213 38.283 38.487 0.015 0.000 0.986 188 N HN 0.314 nan 8.380 nan 0.000 0.429 189 L N -0.273 120.955 121.223 0.007 0.000 2.470 189 L HA 0.230 4.567 4.340 -0.004 0.000 0.219 189 L C 2.401 179.269 176.870 -0.002 0.000 1.071 189 L CA -0.033 54.812 54.840 0.007 0.000 0.850 189 L CB -0.097 41.969 42.059 0.012 0.000 1.040 189 L HN -0.017 nan 8.230 nan 0.000 0.475 190 L N 0.304 121.522 121.223 -0.008 0.000 2.083 190 L HA -0.175 4.162 4.340 -0.004 0.000 0.209 190 L C 2.820 179.675 176.870 -0.025 0.000 1.083 190 L CA 1.953 56.780 54.840 -0.020 0.000 0.752 190 L CB -0.874 41.174 42.059 -0.019 0.000 0.899 190 L HN 0.444 nan 8.230 nan 0.000 0.433 191 T N -3.577 110.968 114.554 -0.014 0.000 2.833 191 T HA -0.222 4.125 4.350 -0.004 0.000 0.269 191 T C 1.755 176.447 174.700 -0.013 0.000 1.054 191 T CA 0.980 63.072 62.100 -0.013 0.000 1.135 191 T CB -0.220 68.645 68.868 -0.005 0.000 0.869 191 T HN 0.376 nan 8.240 nan 0.000 0.466 192 Q N 0.885 120.681 119.800 -0.007 0.000 2.119 192 Q HA 0.096 4.434 4.340 -0.004 0.000 0.201 192 Q C 2.349 178.344 176.000 -0.008 0.000 0.972 192 Q CA 1.394 57.196 55.803 -0.000 0.000 0.847 192 Q CB -0.361 28.384 28.738 0.011 0.000 0.903 192 Q HN 0.848 nan 8.270 nan 0.000 0.433 193 I N -3.558 116.993 120.570 -0.032 0.000 3.735 193 I HA 0.317 4.484 4.170 -0.004 0.000 0.310 193 I C 0.758 176.791 176.117 -0.139 0.000 1.270 193 I CA 0.517 61.766 61.300 -0.085 0.000 1.207 193 I CB -0.284 37.639 38.000 -0.129 0.000 1.013 193 I HN 0.146 nan 8.210 nan 0.000 0.452 194 G N 1.801 110.554 108.800 -0.077 0.000 2.198 194 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.257 194 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.257 194 G C 0.283 175.137 174.900 -0.077 0.000 1.042 194 G CA 0.082 45.141 45.100 -0.067 0.000 0.791 194 G HN 0.951 nan 8.290 nan 0.000 0.502 195 A N -0.023 122.753 122.820 -0.074 0.000 2.354 195 A HA 0.898 5.216 4.320 -0.004 0.000 0.269 195 A C 0.753 178.317 177.584 -0.033 0.000 1.109 195 A CA 0.944 52.944 52.037 -0.061 0.000 0.800 195 A CB 0.734 19.698 19.000 -0.059 0.000 1.045 195 A HN 1.892 nan 8.150 nan 0.000 0.489 196 T N -0.256 114.285 114.554 -0.023 0.000 2.883 196 T HA 0.654 5.002 4.350 -0.004 0.000 0.296 196 T C -0.643 174.063 174.700 0.010 0.000 1.117 196 T CA -0.713 61.383 62.100 -0.007 0.000 1.006 196 T CB 0.913 69.775 68.868 -0.010 0.000 1.191 196 T HN 0.460 nan 8.240 nan 0.000 0.508 197 L N 2.049 123.292 121.223 0.034 0.000 2.295 197 L HA 0.560 4.897 4.340 -0.004 0.000 0.285 197 L C -0.257 176.679 176.870 0.110 0.000 1.035 197 L CA -0.830 54.056 54.840 0.077 0.000 0.806 197 L CB 1.080 43.200 42.059 0.102 0.000 1.214 197 L HN 0.701 nan 8.230 nan 0.000 0.426 198 N N 4.230 123.012 118.700 0.137 0.000 2.225 198 N HA 0.670 5.407 4.740 -0.004 0.000 0.298 198 N C -1.214 174.440 175.510 0.241 0.000 1.076 198 N CA -0.280 52.828 53.050 0.097 0.000 0.792 198 N CB 2.882 41.384 38.487 0.026 0.000 1.498 198 N HN 0.398 nan 8.380 nan 0.000 0.474 199 F N 0.000 119.939 119.950 -0.018 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 199 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574