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 3ok9_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.307 177.300 0.012 0.000 1.155 101 P CA 0.000 63.117 63.100 0.029 0.000 0.800 101 P CB 0.000 31.720 31.700 0.034 0.000 0.726 102 Q N 0.727 120.536 119.800 0.016 0.000 2.333 102 Q HA 0.651 4.990 4.340 -0.001 0.000 0.265 102 Q C -1.147 174.859 176.000 0.011 0.000 0.989 102 Q CA -0.577 55.232 55.803 0.010 0.000 0.842 102 Q CB 0.908 29.655 28.738 0.014 0.000 1.262 102 Q HN 0.358 nan 8.270 nan 0.000 0.451 103 I N 4.299 124.869 120.570 -0.001 0.000 2.330 103 I HA 0.247 4.417 4.170 -0.001 0.000 0.289 103 I C 0.574 176.678 176.117 -0.022 0.000 1.001 103 I CA -0.648 60.652 61.300 -0.001 0.000 1.193 103 I CB 1.627 39.623 38.000 -0.007 0.000 1.345 103 I HN 0.703 nan 8.210 nan 0.000 0.461 104 T N 3.638 118.186 114.554 -0.011 0.000 2.754 104 T HA 0.431 4.780 4.350 -0.001 0.000 0.286 104 T C 0.487 175.118 174.700 -0.116 0.000 0.997 104 T CA -0.529 61.517 62.100 -0.089 0.000 0.982 104 T CB 1.272 70.114 68.868 -0.043 0.000 1.027 104 T HN 0.486 nan 8.240 nan 0.000 0.529 105 L N -0.305 120.753 121.223 -0.275 0.000 3.014 105 L HA 0.327 4.666 4.340 -0.001 0.000 0.263 105 L C 1.144 177.922 176.870 -0.154 0.000 1.207 105 L CA -0.547 54.174 54.840 -0.198 0.000 1.017 105 L CB -0.161 41.767 42.059 -0.217 0.000 1.360 105 L HN 0.776 nan 8.230 nan 0.000 0.560 106 W N 0.618 121.912 121.300 -0.010 0.000 2.392 106 W HA -0.087 4.572 4.660 -0.002 0.000 0.279 106 W C 1.139 177.652 176.519 -0.010 0.000 1.225 106 W CA 0.246 57.585 57.345 -0.010 0.000 1.233 106 W CB 0.231 29.687 29.460 -0.007 0.000 1.122 106 W HN -0.068 nan 8.180 nan 0.000 0.561 107 K N 0.090 120.608 120.400 0.197 0.000 2.350 107 K HA 0.361 4.681 4.320 -0.001 0.000 0.241 107 K C -0.268 176.365 176.600 0.055 0.000 0.994 107 K CA -1.326 55.027 56.287 0.111 0.000 0.839 107 K CB 0.733 33.294 32.500 0.101 0.000 1.244 107 K HN -0.184 nan 8.250 nan 0.000 0.443 108 R N 2.033 122.555 120.500 0.036 0.000 2.538 108 R HA 0.050 4.390 4.340 -0.001 0.000 0.282 108 R C -1.839 174.469 176.300 0.012 0.000 1.009 108 R CA -0.967 55.142 56.100 0.015 0.000 1.063 108 R CB -0.089 30.217 30.300 0.010 0.000 0.945 108 R HN 0.248 nan 8.270 nan 0.000 0.414 109 P HA 0.068 nan 4.420 nan 0.000 0.238 109 P C -0.722 176.578 177.300 -0.000 0.000 1.794 109 P CA 0.169 63.269 63.100 -0.001 0.000 1.088 109 P CB 0.203 31.895 31.700 -0.014 0.000 1.923 110 L N 3.369 124.595 121.223 0.006 0.000 2.312 110 L HA 0.509 4.849 4.340 -0.001 0.000 0.281 110 L C 0.851 177.726 176.870 0.008 0.000 1.070 110 L CA -0.735 54.108 54.840 0.006 0.000 0.805 110 L CB 1.570 43.634 42.059 0.008 0.000 1.174 110 L HN 0.138 nan 8.230 nan 0.000 0.434 111 V N -0.850 119.068 119.914 0.007 0.000 3.130 111 V HA 0.568 4.688 4.120 -0.001 0.000 0.310 111 V C -0.181 175.920 176.094 0.011 0.000 1.158 111 V CA -0.735 61.572 62.300 0.012 0.000 1.029 111 V CB 1.851 33.683 31.823 0.014 0.000 1.057 111 V HN 0.625 nan 8.190 nan 0.000 0.436 112 T N 3.916 118.479 114.554 0.016 0.000 2.832 112 T HA 0.666 5.016 4.350 -0.001 0.000 0.296 112 T C 0.003 174.713 174.700 0.016 0.000 0.968 112 T CA 0.176 62.283 62.100 0.013 0.000 1.107 112 T CB 0.362 69.238 68.868 0.013 0.000 0.916 112 T HN 0.941 nan 8.240 nan 0.000 0.517 113 I N -0.232 120.344 120.570 0.009 0.000 2.846 113 I HA 0.767 4.937 4.170 -0.001 0.000 0.307 113 I C -0.681 175.437 176.117 0.002 0.000 1.053 113 I CA -1.275 60.030 61.300 0.009 0.000 1.050 113 I CB 2.252 40.255 38.000 0.004 0.000 1.239 113 I HN 0.346 nan 8.210 nan 0.000 0.439 114 K N 5.053 125.454 120.400 0.002 0.000 2.413 114 K HA 0.676 4.996 4.320 -0.001 0.000 0.257 114 K C -1.822 174.771 176.600 -0.010 0.000 0.946 114 K CA -0.668 55.616 56.287 -0.005 0.000 0.823 114 K CB 2.064 34.562 32.500 -0.003 0.000 1.109 114 K HN 0.814 nan 8.250 nan 0.000 0.427 115 I N 2.453 123.011 120.570 -0.021 0.000 2.607 115 I HA 0.353 4.523 4.170 -0.001 0.000 0.290 115 I C 0.345 176.435 176.117 -0.045 0.000 1.129 115 I CA 0.035 61.316 61.300 -0.032 0.000 1.042 115 I CB 1.822 39.798 38.000 -0.040 0.000 1.242 115 I HN 0.867 nan 8.210 nan 0.000 0.421 116 G N 4.582 113.351 108.800 -0.051 0.000 2.258 116 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.274 116 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.274 116 G C 1.050 175.926 174.900 -0.039 0.000 1.021 116 G CA 0.537 45.603 45.100 -0.057 0.000 0.798 116 G HN 2.116 nan 8.290 nan 0.000 0.507 117 G N -2.080 106.703 108.800 -0.027 0.000 2.162 117 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 117 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 117 G C 0.177 175.065 174.900 -0.019 0.000 0.976 117 G CA 1.164 46.252 45.100 -0.020 0.000 0.655 117 G HN 1.219 nan 8.290 nan 0.000 0.533 118 Q N -0.575 119.211 119.800 -0.023 0.000 2.312 118 Q HA 0.700 5.040 4.340 -0.001 0.000 0.263 118 Q C 0.036 176.026 176.000 -0.017 0.000 0.995 118 Q CA -0.784 55.007 55.803 -0.021 0.000 0.853 118 Q CB 1.994 30.716 28.738 -0.028 0.000 1.300 118 Q HN 0.323 nan 8.270 nan 0.000 0.448 119 L N 2.785 124.001 121.223 -0.013 0.000 2.312 119 L HA 0.481 4.821 4.340 -0.001 0.000 0.281 119 L C -0.134 176.730 176.870 -0.010 0.000 1.070 119 L CA -0.153 54.682 54.840 -0.009 0.000 0.805 119 L CB 0.547 42.603 42.059 -0.006 0.000 1.174 119 L HN 0.467 nan 8.230 nan 0.000 0.434 120 K N 1.865 122.259 120.400 -0.009 0.000 2.509 120 K HA 0.531 4.850 4.320 -0.001 0.000 0.266 120 K C -1.338 175.259 176.600 -0.005 0.000 0.987 120 K CA -1.107 55.175 56.287 -0.009 0.000 0.868 120 K CB 2.121 34.613 32.500 -0.014 0.000 1.421 120 K HN 0.201 nan 8.250 nan 0.000 0.444 121 E N 0.679 120.876 120.200 -0.004 0.000 2.216 121 E HA 0.567 4.916 4.350 -0.001 0.000 0.279 121 E C -1.528 175.070 176.600 -0.004 0.000 0.997 121 E CA -0.239 56.160 56.400 -0.002 0.000 0.817 121 E CB 1.575 31.274 29.700 -0.001 0.000 1.096 121 E HN 0.648 nan 8.360 nan 0.000 0.393 122 A N 3.830 126.648 122.820 -0.002 0.000 2.556 122 A HA 0.548 4.867 4.320 -0.001 0.000 0.294 122 A C -1.456 176.126 177.584 -0.004 0.000 1.091 122 A CA -0.750 51.285 52.037 -0.005 0.000 0.704 122 A CB 1.109 20.106 19.000 -0.005 0.000 1.300 122 A HN 0.599 nan 8.150 nan 0.000 0.406 123 L N 1.984 123.202 121.223 -0.007 0.000 2.261 123 L HA 0.312 4.652 4.340 -0.001 0.000 0.289 123 L C -0.701 176.162 176.870 -0.012 0.000 1.059 123 L CA -0.466 54.368 54.840 -0.009 0.000 0.816 123 L CB 0.703 42.755 42.059 -0.011 0.000 1.191 123 L HN 0.624 nan 8.230 nan 0.000 0.431 124 L N 4.507 125.722 121.223 -0.014 0.000 2.530 124 L HA 0.096 4.436 4.340 -0.001 0.000 0.273 124 L C -0.130 176.728 176.870 -0.021 0.000 1.141 124 L CA 0.258 55.087 54.840 -0.018 0.000 0.905 124 L CB 0.071 42.116 42.059 -0.023 0.000 1.202 124 L HN 0.519 nan 8.230 nan 0.000 0.473 125 D N 2.008 122.396 120.400 -0.020 0.000 2.420 125 D HA 0.100 4.739 4.640 -0.001 0.000 0.255 125 D C 1.169 177.457 176.300 -0.020 0.000 1.185 125 D CA -0.397 53.591 54.000 -0.021 0.000 0.904 125 D CB 1.386 42.174 40.800 -0.020 0.000 1.102 125 D HN 0.563 nan 8.370 nan 0.000 0.534 126 T N -0.321 114.219 114.554 -0.022 0.000 3.007 126 T HA 0.012 4.361 4.350 -0.001 0.000 0.270 126 T C 1.697 176.386 174.700 -0.018 0.000 1.107 126 T CA 0.738 62.827 62.100 -0.018 0.000 1.118 126 T CB 0.058 68.916 68.868 -0.017 0.000 0.889 126 T HN 0.293 nan 8.240 nan 0.000 0.506 127 G N 0.611 109.397 108.800 -0.023 0.000 2.985 127 G HA2 0.491 4.450 3.960 -0.001 0.000 0.209 127 G HA3 0.491 4.450 3.960 -0.001 0.000 0.209 127 G C 0.439 175.324 174.900 -0.024 0.000 1.165 127 G CA 0.028 45.113 45.100 -0.025 0.000 0.776 127 G HN 0.815 nan 8.290 nan 0.000 0.541 128 A N 0.462 123.270 122.820 -0.021 0.000 2.260 128 A HA 0.532 4.851 4.320 -0.001 0.000 0.314 128 A C 0.672 178.250 177.584 -0.011 0.000 1.257 128 A CA -0.497 51.529 52.037 -0.019 0.000 0.871 128 A CB 0.872 19.862 19.000 -0.017 0.000 1.166 128 A HN 0.044 nan 8.150 nan 0.000 0.522 129 D N 0.947 121.342 120.400 -0.008 0.000 2.144 129 D HA -0.049 4.591 4.640 -0.001 0.000 0.200 129 D C -0.145 176.158 176.300 0.006 0.000 0.978 129 D CA 1.543 55.543 54.000 0.001 0.000 0.833 129 D CB 0.218 41.021 40.800 0.005 0.000 0.961 129 D HN 0.601 nan 8.370 nan 0.000 0.470 130 D N -0.406 119.997 120.400 0.006 0.000 2.340 130 D HA 0.235 4.875 4.640 -0.001 0.000 0.240 130 D C -0.317 175.989 176.300 0.010 0.000 1.001 130 D CA -0.332 53.677 54.000 0.014 0.000 0.888 130 D CB 1.600 42.413 40.800 0.022 0.000 1.310 130 D HN -0.274 nan 8.370 nan 0.000 0.474 131 T N 0.667 115.231 114.554 0.016 0.000 2.780 131 T HA 0.412 4.761 4.350 -0.001 0.000 0.294 131 T C -0.021 174.689 174.700 0.018 0.000 0.949 131 T CA -0.375 61.733 62.100 0.013 0.000 1.074 131 T CB 0.624 69.501 68.868 0.015 0.000 0.910 131 T HN 0.044 nan 8.240 nan 0.000 0.501 132 V N 5.484 125.403 119.914 0.009 0.000 2.525 132 V HA 0.490 4.610 4.120 -0.001 0.000 0.299 132 V C -0.571 175.523 176.094 -0.000 0.000 1.034 132 V CA -0.953 61.352 62.300 0.009 0.000 0.863 132 V CB 1.602 33.426 31.823 0.003 0.000 0.999 132 V HN 0.708 nan 8.190 nan 0.000 0.423 133 I N 3.450 124.019 120.570 -0.002 0.000 2.530 133 I HA 0.421 4.591 4.170 -0.001 0.000 0.297 133 I C 0.643 176.749 176.117 -0.019 0.000 1.011 133 I CA -0.654 60.637 61.300 -0.014 0.000 1.107 133 I CB 2.113 40.098 38.000 -0.025 0.000 1.285 133 I HN 0.897 nan 8.210 nan 0.000 0.436 134 E N 5.066 125.253 120.200 -0.022 0.000 2.438 134 E HA 0.001 4.351 4.350 -0.001 0.000 0.261 134 E C -0.589 175.991 176.600 -0.033 0.000 1.103 134 E CA -0.422 55.964 56.400 -0.024 0.000 0.959 134 E CB 0.615 30.302 29.700 -0.022 0.000 0.958 134 E HN 0.348 nan 8.360 nan 0.000 0.447 135 E N 2.184 122.364 120.200 -0.034 0.000 2.652 135 E HA -0.027 4.323 4.350 -0.001 0.000 0.255 135 E C 0.184 176.754 176.600 -0.050 0.000 0.952 135 E CA 0.908 57.281 56.400 -0.044 0.000 0.947 135 E CB 0.046 29.721 29.700 -0.041 0.000 0.912 135 E HN 0.505 nan 8.360 nan 0.000 0.489 136 M N -0.853 118.707 119.600 -0.068 0.000 2.732 136 M HA 0.383 4.863 4.480 -0.001 0.000 0.272 136 M C -1.002 175.234 176.300 -0.107 0.000 1.203 136 M CA -0.895 54.358 55.300 -0.078 0.000 0.841 136 M CB 1.685 34.234 32.600 -0.084 0.000 1.685 136 M HN -0.026 nan 8.290 nan 0.000 0.492 137 S N 1.537 117.178 115.700 -0.097 0.000 2.562 137 S HA 0.805 5.275 4.470 -0.001 0.000 0.275 137 S C -0.658 173.821 174.600 -0.202 0.000 1.281 137 S CA -0.676 57.459 58.200 -0.107 0.000 1.045 137 S CB 0.694 63.870 63.200 -0.040 0.000 0.962 137 S HN 0.497 nan 8.310 nan 0.000 0.503 138 L N 3.436 124.454 121.223 -0.342 0.000 2.371 138 L HA 0.576 4.915 4.340 -0.001 0.000 0.262 138 L C -2.287 174.493 176.870 -0.150 0.000 1.006 138 L CA -2.229 52.352 54.840 -0.433 0.000 0.818 138 L CB 2.031 43.541 42.059 -0.915 0.000 1.354 138 L HN 0.418 nan 8.230 nan 0.000 0.415 139 P HA 0.475 nan 4.420 nan 0.000 0.279 139 P C 0.030 177.448 177.300 0.197 0.000 1.252 139 P CA 0.150 63.300 63.100 0.085 0.000 0.811 139 P CB 1.311 33.038 31.700 0.045 0.000 1.035 140 G N 1.014 109.942 108.800 0.214 0.000 2.660 140 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.215 140 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.215 140 G C -0.711 174.349 174.900 0.267 0.000 1.345 140 G CA -0.769 44.455 45.100 0.206 0.000 0.877 140 G HN 0.707 nan 8.290 nan 0.000 0.549 141 R N -0.168 120.422 120.500 0.151 0.000 2.637 141 R HA 0.620 4.960 4.340 -0.001 0.000 0.269 141 R C 0.415 176.739 176.300 0.040 0.000 1.089 141 R CA 0.421 56.539 56.100 0.030 0.000 1.177 141 R CB 0.700 30.964 30.300 -0.059 0.000 1.091 141 R HN 0.803 nan 8.270 nan 0.000 0.540 142 W N 0.142 121.303 121.300 -0.232 0.000 3.075 142 W HA 0.512 5.173 4.660 0.001 0.000 0.334 142 W C -1.635 174.735 176.519 -0.248 0.000 1.243 142 W CA -1.089 55.995 57.345 -0.436 0.000 1.170 142 W CB 0.898 29.751 29.460 -1.011 0.000 1.452 142 W HN 0.557 nan 8.180 nan 0.000 0.572 143 K N 1.070 121.544 120.400 0.123 0.000 2.477 143 K HA 0.631 4.951 4.320 -0.001 0.000 0.255 143 K C -2.974 173.808 176.600 0.304 0.000 0.952 143 K CA -1.904 54.417 56.287 0.057 0.000 0.826 143 K CB 2.583 35.060 32.500 -0.038 0.000 1.331 143 K HN -0.018 nan 8.250 nan 0.000 0.437 144 P HA 0.171 nan 4.420 nan 0.000 0.275 144 P C -1.312 176.061 177.300 0.122 0.000 1.228 144 P CA -0.259 62.986 63.100 0.242 0.000 0.786 144 P CB 0.963 32.794 31.700 0.218 0.000 0.927 145 K N 1.913 122.374 120.400 0.101 0.000 2.532 145 K HA 0.548 4.867 4.320 -0.001 0.000 0.265 145 K C -1.189 175.463 176.600 0.086 0.000 0.948 145 K CA -0.747 55.588 56.287 0.080 0.000 0.842 145 K CB 1.773 34.320 32.500 0.078 0.000 1.392 145 K HN 0.395 nan 8.250 nan 0.000 0.436 146 M N 4.851 124.511 119.600 0.100 0.000 2.364 146 M HA 0.484 4.963 4.480 -0.001 0.000 0.334 146 M C -0.440 176.022 176.300 0.269 0.000 1.107 146 M CA -0.993 54.407 55.300 0.166 0.000 0.988 146 M CB 1.497 34.156 32.600 0.097 0.000 1.673 146 M HN 0.535 nan 8.290 nan 0.000 0.441 147 I N -0.732 120.009 120.570 0.285 0.000 2.730 147 I HA 1.018 5.187 4.170 -0.001 0.000 0.298 147 I C -0.479 175.593 176.117 -0.077 0.000 1.089 147 I CA -0.777 60.618 61.300 0.158 0.000 1.041 147 I CB 2.299 40.328 38.000 0.049 0.000 1.235 147 I HN 0.674 nan 8.210 nan 0.000 0.423 148 G N 2.156 110.682 108.800 -0.457 0.000 2.591 148 G HA2 0.807 4.767 3.960 -0.001 0.000 0.306 148 G HA3 0.807 4.767 3.960 -0.001 0.000 0.306 148 G C -0.790 173.771 174.900 -0.564 0.000 1.334 148 G CA -0.523 43.887 45.100 -1.150 0.000 0.981 148 G HN 1.153 nan 8.290 nan 0.000 0.491 149 G N -0.032 108.491 108.800 -0.462 0.000 2.664 149 G HA2 0.382 4.342 3.960 -0.001 0.000 0.303 149 G HA3 0.382 4.342 3.960 -0.001 0.000 0.303 149 G C 0.841 175.633 174.900 -0.180 0.000 1.243 149 G CA -0.068 44.887 45.100 -0.242 0.000 0.826 149 G HN 0.806 nan 8.290 nan 0.000 0.498 150 I N 0.512 121.015 120.570 -0.113 0.000 2.236 150 I HA -0.117 4.053 4.170 -0.001 0.000 0.249 150 I C 2.171 178.245 176.117 -0.071 0.000 1.102 150 I CA 2.555 63.808 61.300 -0.079 0.000 1.365 150 I CB 0.078 38.046 38.000 -0.054 0.000 1.051 150 I HN 0.507 nan 8.210 nan 0.000 0.420 151 G N -1.016 107.741 108.800 -0.072 0.000 3.126 151 G HA2 0.508 4.468 3.960 -0.001 0.000 0.224 151 G HA3 0.508 4.468 3.960 -0.001 0.000 0.224 151 G C 0.499 175.384 174.900 -0.024 0.000 1.142 151 G CA 0.480 45.557 45.100 -0.038 0.000 0.759 151 G HN 0.722 nan 8.290 nan 0.000 0.550 152 G N -0.670 108.084 108.800 -0.076 0.000 2.292 152 G HA2 0.245 4.204 3.960 -0.001 0.000 0.194 152 G HA3 0.245 4.204 3.960 -0.001 0.000 0.194 152 G C -1.486 173.307 174.900 -0.178 0.000 1.329 152 G CA -0.947 44.149 45.100 -0.006 0.000 1.100 152 G HN 0.157 nan 8.290 nan 0.000 0.470 153 F N 0.998 120.949 119.950 0.002 0.000 2.546 153 F HA 0.806 5.333 4.527 -0.001 0.000 0.320 153 F C 0.681 176.482 175.800 0.002 0.000 1.076 153 F CA -0.727 57.275 58.000 0.003 0.000 0.928 153 F CB 2.084 41.087 39.000 0.005 0.000 1.189 153 F HN 0.621 nan 8.300 nan 0.000 0.465 154 I N -0.513 120.156 120.570 0.165 0.000 2.740 154 I HA 0.571 4.740 4.170 -0.001 0.000 0.303 154 I C -0.976 175.210 176.117 0.115 0.000 1.044 154 I CA -1.060 60.304 61.300 0.106 0.000 1.064 154 I CB 2.126 40.153 38.000 0.046 0.000 1.249 154 I HN 0.483 nan 8.210 nan 0.000 0.433 155 K N 4.549 124.994 120.400 0.076 0.000 2.234 155 K HA 0.587 4.906 4.320 -0.001 0.000 0.282 155 K C -0.751 175.866 176.600 0.028 0.000 1.039 155 K CA -0.522 55.800 56.287 0.057 0.000 0.928 155 K CB 1.278 33.804 32.500 0.043 0.000 1.039 155 K HN 0.671 nan 8.250 nan 0.000 0.470 156 V N 0.865 120.796 119.914 0.029 0.000 3.102 156 V HA 0.610 4.729 4.120 -0.001 0.000 0.312 156 V C -0.841 175.236 176.094 -0.028 0.000 1.135 156 V CA -1.269 61.029 62.300 -0.003 0.000 1.022 156 V CB 1.778 33.616 31.823 0.025 0.000 1.056 156 V HN 0.750 nan 8.190 nan 0.000 0.436 157 R N 1.527 121.962 120.500 -0.108 0.000 2.265 157 R HA 0.447 4.786 4.340 -0.001 0.000 0.319 157 R C -0.590 175.681 176.300 -0.048 0.000 1.006 157 R CA -0.399 55.577 56.100 -0.207 0.000 0.880 157 R CB 1.617 31.501 30.300 -0.694 0.000 1.077 157 R HN 0.885 nan 8.270 nan 0.000 0.454 158 Q N 3.588 123.395 119.800 0.012 0.000 2.360 158 Q HA 0.187 4.527 4.340 -0.001 0.000 0.254 158 Q C -1.456 174.547 176.000 0.004 0.000 0.975 158 Q CA -0.427 55.412 55.803 0.060 0.000 0.912 158 Q CB 0.675 29.458 28.738 0.075 0.000 1.212 158 Q HN 0.502 nan 8.270 nan 0.000 0.452 159 Y N 2.519 122.890 120.300 0.118 0.000 2.331 159 Y HA 0.298 4.847 4.550 -0.001 0.000 0.338 159 Y C -0.072 175.875 175.900 0.079 0.000 0.992 159 Y CA -0.746 57.426 58.100 0.120 0.000 1.121 159 Y CB 1.336 39.851 38.460 0.091 0.000 1.184 159 Y HN 0.572 nan 8.280 nan 0.000 0.469 160 D N 2.166 122.688 120.400 0.202 0.000 2.277 160 D HA 0.184 4.823 4.640 -0.001 0.000 0.250 160 D C -0.357 176.014 176.300 0.118 0.000 1.032 160 D CA -0.384 53.693 54.000 0.129 0.000 0.947 160 D CB 1.154 42.005 40.800 0.085 0.000 1.159 160 D HN 0.576 nan 8.370 nan 0.000 0.460 161 Q N -0.215 119.634 119.800 0.082 0.000 2.460 161 Q HA -0.163 4.177 4.340 -0.001 0.000 0.311 161 Q C -0.650 175.387 176.000 0.061 0.000 1.396 161 Q CA 0.356 56.196 55.803 0.062 0.000 0.838 161 Q CB -0.870 27.901 28.738 0.055 0.000 1.140 161 Q HN 0.337 nan 8.270 nan 0.000 0.415 162 I N 1.112 121.717 120.570 0.059 0.000 2.359 162 I HA 0.387 4.557 4.170 -0.001 0.000 0.294 162 I C 0.831 176.961 176.117 0.022 0.000 0.987 162 I CA -0.701 60.619 61.300 0.035 0.000 1.225 162 I CB 1.270 39.286 38.000 0.027 0.000 1.366 162 I HN 0.181 nan 8.210 nan 0.000 0.466 163 I N 6.603 127.180 120.570 0.012 0.000 2.440 163 I HA 0.409 4.578 4.170 -0.001 0.000 0.294 163 I C -0.009 176.110 176.117 0.004 0.000 0.995 163 I CA -0.286 61.020 61.300 0.011 0.000 1.306 163 I CB 1.683 39.690 38.000 0.010 0.000 1.407 163 I HN 0.436 nan 8.210 nan 0.000 0.501 164 I N 4.588 125.164 120.570 0.010 0.000 2.865 164 I HA 0.333 4.502 4.170 -0.001 0.000 0.302 164 I C -0.910 175.219 176.117 0.019 0.000 1.140 164 I CA -0.447 60.858 61.300 0.008 0.000 1.021 164 I CB 2.403 40.408 38.000 0.008 0.000 1.233 164 I HN 0.607 nan 8.210 nan 0.000 0.427 165 E N 6.743 126.954 120.200 0.018 0.000 2.145 165 E HA 0.520 4.870 4.350 -0.001 0.000 0.270 165 E C -1.609 175.015 176.600 0.040 0.000 0.906 165 E CA -0.578 55.840 56.400 0.031 0.000 0.761 165 E CB 1.317 31.028 29.700 0.018 0.000 1.116 165 E HN 0.467 nan 8.360 nan 0.000 0.408 166 I N 3.978 124.589 120.570 0.069 0.000 2.411 166 I HA 0.331 4.500 4.170 -0.001 0.000 0.284 166 I C 0.350 176.538 176.117 0.118 0.000 1.012 166 I CA -0.486 60.852 61.300 0.063 0.000 1.119 166 I CB 1.748 39.769 38.000 0.035 0.000 1.261 166 I HN 0.801 nan 8.210 nan 0.000 0.448 167 A N 4.813 127.686 122.820 0.089 0.000 2.748 167 A HA -0.108 4.211 4.320 -0.001 0.000 0.297 167 A C 1.498 179.197 177.584 0.191 0.000 1.508 167 A CA 1.049 53.158 52.037 0.121 0.000 0.799 167 A CB -1.842 17.224 19.000 0.111 0.000 1.011 167 A HN 1.863 nan 8.150 nan 0.000 0.500 168 G N -2.646 106.214 108.800 0.100 0.000 2.159 168 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.256 168 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.256 168 G C -0.164 174.678 174.900 -0.098 0.000 0.977 168 G CA 0.919 46.014 45.100 -0.008 0.000 0.652 168 G HN 1.743 nan 8.290 nan 0.000 0.531 169 H N 0.571 119.641 119.070 0.001 0.000 2.504 169 H HA 0.595 5.150 4.556 -0.001 0.000 0.322 169 H C 0.482 175.810 175.328 0.001 0.000 1.055 169 H CA -0.396 55.653 56.048 0.001 0.000 1.231 169 H CB 1.107 30.871 29.762 0.002 0.000 1.417 169 H HN 0.221 nan 8.280 nan 0.000 0.472 170 K N 1.724 122.175 120.400 0.085 0.000 2.126 170 K HA 0.741 5.060 4.320 -0.001 0.000 0.257 170 K C -0.379 176.258 176.600 0.062 0.000 1.007 170 K CA -0.515 55.806 56.287 0.056 0.000 0.928 170 K CB 1.138 33.655 32.500 0.027 0.000 1.013 170 K HN 0.695 nan 8.250 nan 0.000 0.473 171 A N 1.835 124.681 122.820 0.043 0.000 2.588 171 A HA 0.741 5.060 4.320 -0.001 0.000 0.290 171 A C -1.720 175.880 177.584 0.027 0.000 1.136 171 A CA -0.729 51.328 52.037 0.035 0.000 0.681 171 A CB 1.220 20.239 19.000 0.032 0.000 1.282 171 A HN 0.700 nan 8.150 nan 0.000 0.421 172 I N -0.621 119.965 120.570 0.026 0.000 2.722 172 I HA 0.710 4.880 4.170 -0.001 0.000 0.295 172 I C -0.041 176.093 176.117 0.028 0.000 1.161 172 I CA 0.325 61.640 61.300 0.026 0.000 1.032 172 I CB 2.171 40.186 38.000 0.026 0.000 1.244 172 I HN 1.412 nan 8.210 nan 0.000 0.421 173 G N 3.460 112.280 108.800 0.034 0.000 2.341 173 G HA2 0.264 4.224 3.960 -0.001 0.000 0.299 173 G HA3 0.264 4.224 3.960 -0.001 0.000 0.299 173 G C -1.405 173.526 174.900 0.052 0.000 1.274 173 G CA -0.537 44.586 45.100 0.038 0.000 0.853 173 G HN 0.456 nan 8.290 nan 0.000 0.493 174 T N 0.242 114.830 114.554 0.057 0.000 2.869 174 T HA 0.535 4.884 4.350 -0.001 0.000 0.295 174 T C -0.225 174.521 174.700 0.077 0.000 0.987 174 T CA -0.003 62.144 62.100 0.078 0.000 1.109 174 T CB 1.344 70.254 68.868 0.070 0.000 0.932 174 T HN 0.596 nan 8.240 nan 0.000 0.518 175 V N 4.855 124.835 119.914 0.110 0.000 2.531 175 V HA 0.419 4.539 4.120 -0.001 0.000 0.301 175 V C -0.249 175.934 176.094 0.149 0.000 1.034 175 V CA -0.909 61.448 62.300 0.095 0.000 0.865 175 V CB 1.674 33.530 31.823 0.056 0.000 0.995 175 V HN 0.711 nan 8.190 nan 0.000 0.424 176 L N 5.019 126.302 121.223 0.101 0.000 2.289 176 L HA 0.662 5.002 4.340 -0.001 0.000 0.285 176 L C -0.599 176.320 176.870 0.081 0.000 1.049 176 L CA -0.696 54.205 54.840 0.101 0.000 0.804 176 L CB 1.641 43.738 42.059 0.064 0.000 1.195 176 L HN 0.336 nan 8.230 nan 0.000 0.428 177 V N 2.245 122.216 119.914 0.095 0.000 2.487 177 V HA 0.931 5.050 4.120 -0.001 0.000 0.298 177 V C 0.360 176.452 176.094 -0.004 0.000 1.028 177 V CA -0.232 62.093 62.300 0.043 0.000 0.860 177 V CB 1.329 33.192 31.823 0.068 0.000 0.991 177 V HN 1.022 nan 8.190 nan 0.000 0.427 178 G N 5.144 113.934 108.800 -0.016 0.000 2.340 178 G HA2 0.434 4.394 3.960 -0.001 0.000 0.299 178 G HA3 0.434 4.394 3.960 -0.001 0.000 0.299 178 G C -3.140 171.749 174.900 -0.018 0.000 1.291 178 G CA -0.500 44.585 45.100 -0.025 0.000 0.841 178 G HN 0.377 nan 8.290 nan 0.000 0.500 179 P HA 0.184 nan 4.420 nan 0.000 0.228 179 P C 0.352 177.647 177.300 -0.008 0.000 1.748 179 P CA 0.227 63.321 63.100 -0.011 0.000 0.909 179 P CB -0.174 31.522 31.700 -0.007 0.000 1.882 180 T N 2.121 116.669 114.554 -0.010 0.000 2.919 180 T HA 0.184 4.534 4.350 -0.001 0.000 0.302 180 T C -1.139 173.553 174.700 -0.013 0.000 1.031 180 T CA -1.651 60.442 62.100 -0.012 0.000 1.127 180 T CB 0.484 69.344 68.868 -0.013 0.000 0.952 180 T HN 0.085 nan 8.240 nan 0.000 0.540 181 P HA 0.097 nan 4.420 nan 0.000 0.233 181 P C 0.027 177.320 177.300 -0.012 0.000 1.167 181 P CA 0.450 63.543 63.100 -0.012 0.000 0.770 181 P CB -0.140 31.553 31.700 -0.012 0.000 0.837 182 V N -4.158 115.748 119.914 -0.013 0.000 3.012 182 V HA 0.514 4.633 4.120 -0.001 0.000 0.307 182 V C -0.952 175.134 176.094 -0.012 0.000 1.166 182 V CA -1.402 60.891 62.300 -0.012 0.000 0.974 182 V CB 1.750 33.566 31.823 -0.011 0.000 1.040 182 V HN -0.243 nan 8.190 nan 0.000 0.428 183 N N 3.578 122.271 118.700 -0.012 0.000 2.475 183 N HA 0.538 5.277 4.740 -0.001 0.000 0.267 183 N C -0.380 175.124 175.510 -0.010 0.000 1.169 183 N CA 0.082 53.125 53.050 -0.011 0.000 0.947 183 N CB 1.227 39.707 38.487 -0.012 0.000 1.061 183 N HN 0.970 nan 8.380 nan 0.000 0.466 184 I N -0.792 119.772 120.570 -0.010 0.000 2.466 184 I HA 0.469 4.638 4.170 -0.001 0.000 0.289 184 I C -0.787 175.326 176.117 -0.007 0.000 1.026 184 I CA -0.950 60.344 61.300 -0.010 0.000 1.078 184 I CB 1.612 39.604 38.000 -0.013 0.000 1.249 184 I HN 0.049 nan 8.210 nan 0.000 0.429 185 I N 5.659 126.224 120.570 -0.008 0.000 2.297 185 I HA 0.455 4.624 4.170 -0.001 0.000 0.291 185 I C 0.971 177.083 176.117 -0.008 0.000 1.033 185 I CA 0.126 61.422 61.300 -0.007 0.000 1.253 185 I CB 0.548 38.543 38.000 -0.008 0.000 1.396 185 I HN 0.878 nan 8.210 nan 0.000 0.476 186 G N 5.763 114.560 108.800 -0.004 0.000 2.557 186 G HA2 0.388 4.348 3.960 -0.001 0.000 0.302 186 G HA3 0.388 4.348 3.960 -0.001 0.000 0.302 186 G C 0.891 175.789 174.900 -0.004 0.000 1.311 186 G CA -0.536 44.561 45.100 -0.005 0.000 1.030 186 G HN 0.558 nan 8.290 nan 0.000 0.509 187 R N 0.124 120.622 120.500 -0.003 0.000 2.127 187 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 187 R C 2.401 178.702 176.300 0.001 0.000 1.134 187 R CA 1.457 57.555 56.100 -0.003 0.000 0.975 187 R CB -0.189 30.110 30.300 -0.001 0.000 0.865 187 R HN 0.708 nan 8.270 nan 0.000 0.447 188 N N 1.252 119.955 118.700 0.006 0.000 2.272 188 N HA -0.197 4.542 4.740 -0.001 0.000 0.185 188 N C 1.492 177.008 175.510 0.010 0.000 1.014 188 N CA 1.487 54.544 53.050 0.011 0.000 0.870 188 N CB -0.219 38.279 38.487 0.018 0.000 0.975 188 N HN 0.310 nan 8.380 nan 0.000 0.433 189 L N -0.325 120.902 121.223 0.006 0.000 2.425 189 L HA 0.225 4.565 4.340 -0.001 0.000 0.215 189 L C 2.418 179.284 176.870 -0.006 0.000 1.065 189 L CA -0.040 54.803 54.840 0.005 0.000 0.842 189 L CB -0.134 41.929 42.059 0.007 0.000 1.033 189 L HN -0.032 nan 8.230 nan 0.000 0.474 190 L N 0.288 121.504 121.223 -0.012 0.000 2.079 190 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 190 L C 2.842 179.697 176.870 -0.025 0.000 1.081 190 L CA 2.049 56.874 54.840 -0.025 0.000 0.752 190 L CB -1.097 40.948 42.059 -0.023 0.000 0.896 190 L HN 0.460 nan 8.230 nan 0.000 0.433 191 T N -3.543 111.004 114.554 -0.013 0.000 2.759 191 T HA -0.220 4.130 4.350 -0.001 0.000 0.269 191 T C 1.811 176.505 174.700 -0.009 0.000 1.042 191 T CA 0.917 63.011 62.100 -0.010 0.000 1.140 191 T CB -0.245 68.621 68.868 -0.002 0.000 0.864 191 T HN 0.265 nan 8.240 nan 0.000 0.455 192 Q N 1.242 121.040 119.800 -0.003 0.000 2.297 192 Q HA 0.154 4.494 4.340 -0.001 0.000 0.204 192 Q C 2.339 178.343 176.000 0.006 0.000 0.962 192 Q CA 0.933 56.740 55.803 0.006 0.000 0.879 192 Q CB -0.387 28.360 28.738 0.014 0.000 0.947 192 Q HN 0.913 nan 8.270 nan 0.000 0.462 193 I N -4.284 116.273 120.570 -0.022 0.000 3.875 193 I HA 0.389 4.558 4.170 -0.001 0.000 0.329 193 I C 0.766 176.829 176.117 -0.089 0.000 1.295 193 I CA 0.472 61.734 61.300 -0.062 0.000 1.129 193 I CB -0.022 37.881 38.000 -0.163 0.000 1.008 193 I HN 0.090 nan 8.210 nan 0.000 0.413 194 G N 1.845 110.617 108.800 -0.047 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 0.311 175.180 174.900 -0.052 0.000 1.022 194 G CA 0.030 45.108 45.100 -0.038 0.000 0.741 194 G HN 0.937 nan 8.290 nan 0.000 0.508 195 A N 0.192 122.976 122.820 -0.060 0.000 2.401 195 A HA 0.831 5.150 4.320 -0.001 0.000 0.259 195 A C 0.783 178.349 177.584 -0.031 0.000 1.103 195 A CA 1.024 53.028 52.037 -0.055 0.000 0.789 195 A CB 0.552 19.516 19.000 -0.060 0.000 1.035 195 A HN 1.867 nan 8.150 nan 0.000 0.491 196 T N 0.191 114.731 114.554 -0.024 0.000 2.906 196 T HA 0.662 5.011 4.350 -0.001 0.000 0.295 196 T C -0.540 174.163 174.700 0.004 0.000 1.075 196 T CA -0.719 61.375 62.100 -0.009 0.000 1.005 196 T CB 0.908 69.769 68.868 -0.012 0.000 1.136 196 T HN 0.429 nan 8.240 nan 0.000 0.498 197 L N 2.339 123.578 121.223 0.028 0.000 2.289 197 L HA 0.526 4.865 4.340 -0.001 0.000 0.285 197 L C 0.061 176.991 176.870 0.101 0.000 1.049 197 L CA -0.751 54.130 54.840 0.069 0.000 0.804 197 L CB 0.916 43.040 42.059 0.108 0.000 1.195 197 L HN 0.696 nan 8.230 nan 0.000 0.428 198 N N 4.131 122.904 118.700 0.122 0.000 2.295 198 N HA 0.648 5.387 4.740 -0.001 0.000 0.293 198 N C -1.255 174.383 175.510 0.213 0.000 1.040 198 N CA -0.310 52.787 53.050 0.078 0.000 0.840 198 N CB 2.726 41.223 38.487 0.016 0.000 1.468 198 N HN 0.346 nan 8.380 nan 0.000 0.478 199 F N 0.000 119.927 119.950 -0.038 0.000 2.286 199 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 199 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 199 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574