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 1zsr_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.309 177.300 0.015 0.000 1.155 101 P CA 0.000 63.116 63.100 0.027 0.000 0.800 101 P CB 0.000 31.716 31.700 0.026 0.000 0.726 102 Q N 0.688 120.503 119.800 0.024 0.000 2.322 102 Q HA 0.667 5.005 4.340 -0.002 0.000 0.265 102 Q C -1.079 174.941 176.000 0.034 0.000 0.985 102 Q CA -0.695 55.124 55.803 0.028 0.000 0.849 102 Q CB 1.117 29.877 28.738 0.036 0.000 1.274 102 Q HN 0.381 nan 8.270 nan 0.000 0.449 103 I N 3.623 124.211 120.570 0.029 0.000 2.378 103 I HA 0.302 4.471 4.170 -0.002 0.000 0.291 103 I C 0.399 176.543 176.117 0.045 0.000 0.992 103 I CA -0.722 60.599 61.300 0.036 0.000 1.154 103 I CB 1.943 39.953 38.000 0.015 0.000 1.315 103 I HN 0.694 nan 8.210 nan 0.000 0.448 104 T N 3.378 117.984 114.554 0.087 0.000 2.881 104 T HA 0.536 4.885 4.350 -0.002 0.000 0.278 104 T C 0.361 175.069 174.700 0.013 0.000 0.982 104 T CA -0.704 61.453 62.100 0.094 0.000 0.989 104 T CB 1.471 70.520 68.868 0.303 0.000 1.058 104 T HN 0.468 nan 8.240 nan 0.000 0.529 105 L N -0.167 120.942 121.223 -0.190 0.000 2.965 105 L HA 0.332 4.671 4.340 -0.002 0.000 0.254 105 L C 0.893 177.599 176.870 -0.274 0.000 1.220 105 L CA -0.565 54.141 54.840 -0.224 0.000 1.023 105 L CB -0.294 41.614 42.059 -0.252 0.000 1.355 105 L HN 0.749 nan 8.230 nan 0.000 0.545 106 W N -0.078 121.217 121.300 -0.008 0.000 2.425 106 W HA -0.024 4.634 4.660 -0.003 0.000 0.277 106 W C 1.232 177.745 176.519 -0.008 0.000 1.231 106 W CA 0.210 57.551 57.345 -0.008 0.000 1.248 106 W CB 0.126 29.582 29.460 -0.005 0.000 1.117 106 W HN 0.141 nan 8.180 nan 0.000 0.568 107 Q N -0.070 119.828 119.800 0.164 0.000 2.399 107 Q HA 0.342 4.681 4.340 -0.002 0.000 0.276 107 Q C -0.037 175.985 176.000 0.037 0.000 1.098 107 Q CA -1.088 54.771 55.803 0.093 0.000 0.827 107 Q CB 1.235 30.029 28.738 0.094 0.000 1.386 107 Q HN 0.010 nan 8.270 nan 0.000 0.443 108 R N 2.086 122.598 120.500 0.021 0.000 2.585 108 R HA 0.068 4.407 4.340 -0.002 0.000 0.275 108 R C -1.786 174.517 176.300 0.005 0.000 1.018 108 R CA -0.884 55.217 56.100 0.002 0.000 1.072 108 R CB -0.105 30.196 30.300 0.001 0.000 0.953 108 R HN 0.264 nan 8.270 nan 0.000 0.419 109 P HA 0.085 nan 4.420 nan 0.000 0.231 109 P C -0.629 176.668 177.300 -0.005 0.000 1.811 109 P CA 0.170 63.268 63.100 -0.004 0.000 1.051 109 P CB 0.076 31.767 31.700 -0.015 0.000 1.951 110 L N 2.700 123.924 121.223 0.001 0.000 2.326 110 L HA 0.461 4.800 4.340 -0.002 0.000 0.278 110 L C 0.930 177.800 176.870 0.001 0.000 1.092 110 L CA -0.744 54.096 54.840 -0.000 0.000 0.810 110 L CB 1.481 43.542 42.059 0.002 0.000 1.153 110 L HN 0.103 nan 8.230 nan 0.000 0.439 111 V N -0.571 119.342 119.914 -0.003 0.000 3.141 111 V HA 0.594 4.712 4.120 -0.002 0.000 0.312 111 V C -0.149 175.945 176.094 0.001 0.000 1.157 111 V CA -0.658 61.642 62.300 -0.001 0.000 1.041 111 V CB 1.967 33.785 31.823 -0.008 0.000 1.071 111 V HN 0.634 nan 8.190 nan 0.000 0.441 112 T N 4.274 118.831 114.554 0.005 0.000 2.771 112 T HA 0.677 5.026 4.350 -0.002 0.000 0.291 112 T C -0.027 174.677 174.700 0.007 0.000 0.954 112 T CA 0.034 62.137 62.100 0.006 0.000 1.045 112 T CB 0.345 69.219 68.868 0.009 0.000 0.917 112 T HN 0.922 nan 8.240 nan 0.000 0.484 113 I N -0.000 120.571 120.570 0.002 0.000 2.846 113 I HA 0.761 4.930 4.170 -0.002 0.000 0.307 113 I C -0.733 175.384 176.117 -0.000 0.000 1.053 113 I CA -1.248 60.054 61.300 0.003 0.000 1.050 113 I CB 2.324 40.323 38.000 -0.003 0.000 1.239 113 I HN 0.368 nan 8.210 nan 0.000 0.439 114 K N 5.510 125.911 120.400 0.001 0.000 2.463 114 K HA 0.676 4.995 4.320 -0.002 0.000 0.255 114 K C -1.912 174.682 176.600 -0.010 0.000 0.942 114 K CA -0.686 55.598 56.287 -0.004 0.000 0.814 114 K CB 2.200 34.700 32.500 0.001 0.000 1.122 114 K HN 0.838 nan 8.250 nan 0.000 0.425 115 I N 2.706 123.263 120.570 -0.021 0.000 2.644 115 I HA 0.315 4.484 4.170 -0.002 0.000 0.291 115 I C 0.118 176.208 176.117 -0.044 0.000 1.180 115 I CA 0.028 61.308 61.300 -0.033 0.000 1.040 115 I CB 1.836 39.810 38.000 -0.043 0.000 1.255 115 I HN 0.899 nan 8.210 nan 0.000 0.422 116 G N 4.803 113.576 108.800 -0.046 0.000 2.305 116 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.287 116 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.287 116 G C 1.023 175.902 174.900 -0.035 0.000 1.036 116 G CA 0.603 45.672 45.100 -0.051 0.000 0.887 116 G HN 2.053 nan 8.290 nan 0.000 0.505 117 G N -2.034 106.752 108.800 -0.023 0.000 2.212 117 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.266 117 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.266 117 G C 0.331 175.221 174.900 -0.016 0.000 0.978 117 G CA 1.339 46.430 45.100 -0.016 0.000 0.632 117 G HN 1.267 nan 8.290 nan 0.000 0.537 118 Q N -0.432 119.355 119.800 -0.022 0.000 2.266 118 Q HA 0.751 5.090 4.340 -0.002 0.000 0.261 118 Q C 0.022 176.011 176.000 -0.017 0.000 0.985 118 Q CA -0.773 55.017 55.803 -0.021 0.000 0.873 118 Q CB 1.891 30.613 28.738 -0.028 0.000 1.306 118 Q HN 0.335 nan 8.270 nan 0.000 0.447 119 L N 1.913 123.128 121.223 -0.013 0.000 2.295 119 L HA 0.575 4.914 4.340 -0.002 0.000 0.285 119 L C -0.310 176.553 176.870 -0.012 0.000 1.035 119 L CA -0.451 54.384 54.840 -0.010 0.000 0.806 119 L CB 0.906 42.962 42.059 -0.005 0.000 1.214 119 L HN 0.494 nan 8.230 nan 0.000 0.426 120 K N 1.933 122.327 120.400 -0.011 0.000 2.533 120 K HA 0.482 4.801 4.320 -0.002 0.000 0.272 120 K C -1.324 175.271 176.600 -0.008 0.000 0.985 120 K CA -1.023 55.257 56.287 -0.012 0.000 0.876 120 K CB 2.489 34.978 32.500 -0.018 0.000 1.452 120 K HN 0.355 nan 8.250 nan 0.000 0.439 121 E N 0.710 120.905 120.200 -0.008 0.000 2.204 121 E HA 0.612 4.961 4.350 -0.002 0.000 0.276 121 E C -1.161 175.434 176.600 -0.008 0.000 0.974 121 E CA -0.586 55.811 56.400 -0.006 0.000 0.815 121 E CB 2.052 31.750 29.700 -0.004 0.000 1.119 121 E HN 0.642 nan 8.360 nan 0.000 0.393 122 A N 2.517 125.332 122.820 -0.007 0.000 2.539 122 A HA 0.526 4.844 4.320 -0.002 0.000 0.296 122 A C -1.456 176.123 177.584 -0.009 0.000 1.073 122 A CA -0.716 51.316 52.037 -0.009 0.000 0.700 122 A CB 1.237 20.231 19.000 -0.010 0.000 1.296 122 A HN 0.442 nan 8.150 nan 0.000 0.405 123 L N 1.641 122.858 121.223 -0.010 0.000 2.276 123 L HA 0.503 4.842 4.340 -0.002 0.000 0.286 123 L C -0.633 176.229 176.870 -0.014 0.000 1.061 123 L CA -0.193 54.640 54.840 -0.011 0.000 0.807 123 L CB 0.618 42.670 42.059 -0.012 0.000 1.177 123 L HN 0.590 nan 8.230 nan 0.000 0.429 124 L N 5.024 126.237 121.223 -0.016 0.000 2.385 124 L HA 0.234 4.572 4.340 -0.002 0.000 0.281 124 L C -0.388 176.471 176.870 -0.019 0.000 1.106 124 L CA -0.022 54.807 54.840 -0.019 0.000 0.856 124 L CB 0.273 42.318 42.059 -0.023 0.000 1.186 124 L HN 0.592 nan 8.230 nan 0.000 0.453 125 D N 1.995 122.386 120.400 -0.016 0.000 2.464 125 D HA 0.101 4.740 4.640 -0.002 0.000 0.243 125 D C 1.237 177.529 176.300 -0.013 0.000 1.104 125 D CA -0.429 53.562 54.000 -0.016 0.000 0.883 125 D CB 1.329 42.121 40.800 -0.013 0.000 1.050 125 D HN 0.570 nan 8.370 nan 0.000 0.524 126 T N -0.195 114.350 114.554 -0.015 0.000 2.977 126 T HA -0.020 4.328 4.350 -0.002 0.000 0.271 126 T C 1.709 176.404 174.700 -0.008 0.000 1.105 126 T CA 0.746 62.841 62.100 -0.010 0.000 1.116 126 T CB -0.016 68.847 68.868 -0.009 0.000 0.878 126 T HN 0.311 nan 8.240 nan 0.000 0.509 127 G N 0.584 109.376 108.800 -0.012 0.000 2.985 127 G HA2 0.511 4.470 3.960 -0.002 0.000 0.209 127 G HA3 0.511 4.470 3.960 -0.002 0.000 0.209 127 G C 0.359 175.257 174.900 -0.004 0.000 1.165 127 G CA 0.009 45.103 45.100 -0.010 0.000 0.776 127 G HN 0.825 nan 8.290 nan 0.000 0.541 128 A N 0.241 123.059 122.820 -0.002 0.000 2.288 128 A HA 0.561 4.880 4.320 -0.002 0.000 0.320 128 A C 0.577 178.165 177.584 0.005 0.000 1.217 128 A CA -0.540 51.498 52.037 0.002 0.000 0.840 128 A CB 1.052 20.053 19.000 0.001 0.000 1.179 128 A HN 0.046 nan 8.150 nan 0.000 0.504 129 D N 0.839 121.244 120.400 0.009 0.000 2.162 129 D HA -0.028 4.611 4.640 -0.002 0.000 0.203 129 D C -0.080 176.228 176.300 0.014 0.000 0.967 129 D CA 1.328 55.334 54.000 0.011 0.000 0.840 129 D CB 0.232 41.040 40.800 0.013 0.000 0.972 129 D HN 0.619 nan 8.370 nan 0.000 0.482 130 D N 0.016 120.425 120.400 0.015 0.000 2.384 130 D HA 0.256 4.895 4.640 -0.002 0.000 0.250 130 D C -0.211 176.099 176.300 0.016 0.000 1.029 130 D CA -0.209 53.802 54.000 0.019 0.000 0.990 130 D CB 1.420 42.234 40.800 0.024 0.000 1.175 130 D HN -0.261 nan 8.370 nan 0.000 0.532 131 T N 0.574 115.140 114.554 0.019 0.000 2.749 131 T HA 0.431 4.780 4.350 -0.002 0.000 0.287 131 T C -0.215 174.495 174.700 0.017 0.000 0.970 131 T CA -0.508 61.601 62.100 0.015 0.000 0.980 131 T CB 0.860 69.737 68.868 0.015 0.000 0.924 131 T HN 0.031 nan 8.240 nan 0.000 0.456 132 V N 5.636 125.556 119.914 0.010 0.000 2.483 132 V HA 0.519 4.638 4.120 -0.002 0.000 0.297 132 V C -0.383 175.710 176.094 -0.003 0.000 1.027 132 V CA -0.861 61.444 62.300 0.008 0.000 0.855 132 V CB 1.534 33.362 31.823 0.009 0.000 0.995 132 V HN 0.727 nan 8.190 nan 0.000 0.424 133 L N 3.280 124.497 121.223 -0.009 0.000 2.346 133 L HA 0.586 4.925 4.340 -0.002 0.000 0.274 133 L C 0.486 177.339 176.870 -0.027 0.000 1.007 133 L CA -0.762 54.065 54.840 -0.022 0.000 0.818 133 L CB 2.047 44.084 42.059 -0.036 0.000 1.284 133 L HN 0.613 nan 8.230 nan 0.000 0.424 134 E N 0.767 120.950 120.200 -0.028 0.000 2.442 134 E HA -0.063 4.286 4.350 -0.002 0.000 0.260 134 E C -0.357 176.219 176.600 -0.040 0.000 1.148 134 E CA -0.229 56.153 56.400 -0.030 0.000 0.976 134 E CB 0.403 30.087 29.700 -0.026 0.000 0.967 134 E HN 0.347 nan 8.360 nan 0.000 0.454 135 E N 1.590 121.766 120.200 -0.040 0.000 2.694 135 E HA -0.045 4.304 4.350 -0.002 0.000 0.250 135 E C -0.627 175.942 176.600 -0.053 0.000 0.963 135 E CA 0.838 57.209 56.400 -0.049 0.000 0.949 135 E CB -0.002 29.674 29.700 -0.040 0.000 0.911 135 E HN 0.423 nan 8.360 nan 0.000 0.500 136 M N 1.336 120.893 119.600 -0.071 0.000 2.644 136 M HA 0.396 4.875 4.480 -0.002 0.000 0.273 136 M C -0.765 175.479 176.300 -0.094 0.000 1.253 136 M CA -0.855 54.399 55.300 -0.077 0.000 0.852 136 M CB 1.859 34.407 32.600 -0.087 0.000 1.708 136 M HN 0.124 nan 8.290 nan 0.000 0.471 137 S N 1.927 117.581 115.700 -0.077 0.000 2.498 137 S HA 0.506 4.974 4.470 -0.002 0.000 0.314 137 S C -0.917 173.618 174.600 -0.110 0.000 1.141 137 S CA -0.486 57.673 58.200 -0.068 0.000 1.087 137 S CB -0.795 62.382 63.200 -0.039 0.000 1.178 137 S HN 0.542 nan 8.310 nan 0.000 0.533 138 L N 7.247 128.373 121.223 -0.162 0.000 2.362 138 L HA 0.577 4.916 4.340 -0.002 0.000 0.275 138 L C -1.824 174.989 176.870 -0.094 0.000 0.998 138 L CA -1.820 52.863 54.840 -0.262 0.000 0.820 138 L CB 2.190 43.810 42.059 -0.732 0.000 1.270 138 L HN 0.501 nan 8.230 nan 0.000 0.415 139 P HA 0.590 nan 4.420 nan 0.000 0.278 139 P C -0.175 177.239 177.300 0.191 0.000 1.258 139 P CA 0.053 63.205 63.100 0.087 0.000 0.811 139 P CB 1.855 33.584 31.700 0.049 0.000 1.063 140 G N -0.190 108.748 108.800 0.230 0.000 2.592 140 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.684 140 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.684 140 G C -0.770 174.318 174.900 0.314 0.000 1.291 140 G CA -0.641 44.614 45.100 0.257 0.000 0.891 140 G HN 0.821 nan 8.290 nan 0.000 0.544 141 R N -0.370 120.235 120.500 0.175 0.000 2.649 141 R HA 0.640 4.979 4.340 -0.002 0.000 0.270 141 R C -0.005 176.298 176.300 0.005 0.000 1.105 141 R CA 0.092 56.207 56.100 0.025 0.000 1.193 141 R CB 0.489 30.764 30.300 -0.043 0.000 1.120 141 R HN 1.210 nan 8.270 nan 0.000 0.561 142 W N 0.827 121.958 121.300 -0.282 0.000 3.645 142 W HA 0.352 5.011 4.660 -0.002 0.000 0.285 142 W C -2.055 174.303 176.519 -0.268 0.000 1.266 142 W CA -0.939 56.118 57.345 -0.481 0.000 1.212 142 W CB 0.496 29.344 29.460 -1.021 0.000 1.306 142 W HN 0.416 nan 8.180 nan 0.000 0.552 143 K N 2.670 123.151 120.400 0.136 0.000 2.270 143 K HA 0.495 4.814 4.320 -0.002 0.000 0.255 143 K C -2.448 174.328 176.600 0.294 0.000 0.936 143 K CA -1.723 54.613 56.287 0.082 0.000 0.809 143 K CB 2.541 35.037 32.500 -0.006 0.000 1.131 143 K HN -0.068 nan 8.250 nan 0.000 0.427 144 P HA 0.007 nan 4.420 nan 0.000 0.268 144 P C -1.175 176.199 177.300 0.123 0.000 1.208 144 P CA 0.024 63.289 63.100 0.274 0.000 0.777 144 P CB 0.500 32.331 31.700 0.218 0.000 0.875 145 K N 1.380 121.831 120.400 0.085 0.000 2.598 145 K HA 0.426 4.745 4.320 -0.002 0.000 0.271 145 K C -1.582 175.037 176.600 0.032 0.000 0.947 145 K CA -0.506 55.808 56.287 0.045 0.000 0.854 145 K CB 1.164 33.691 32.500 0.045 0.000 1.401 145 K HN 0.344 nan 8.250 nan 0.000 0.415 146 M N 5.447 125.054 119.600 0.011 0.000 2.364 146 M HA 0.524 5.003 4.480 -0.002 0.000 0.334 146 M C -0.303 176.014 176.300 0.030 0.000 1.107 146 M CA -0.986 54.321 55.300 0.011 0.000 0.988 146 M CB 1.456 34.011 32.600 -0.075 0.000 1.673 146 M HN 0.597 nan 8.290 nan 0.000 0.441 147 I N -1.051 119.563 120.570 0.073 0.000 3.042 147 I HA 1.025 5.194 4.170 -0.002 0.000 0.310 147 I C -0.502 175.684 176.117 0.114 0.000 1.117 147 I CA -0.864 60.479 61.300 0.071 0.000 1.003 147 I CB 2.404 40.437 38.000 0.054 0.000 1.228 147 I HN 0.660 nan 8.210 nan 0.000 0.443 148 G N 0.909 109.763 108.800 0.089 0.000 2.481 148 G HA2 0.774 4.733 3.960 -0.002 0.000 0.315 148 G HA3 0.774 4.733 3.960 -0.002 0.000 0.315 148 G C -0.813 174.120 174.900 0.055 0.000 1.231 148 G CA -0.552 44.607 45.100 0.099 0.000 0.968 148 G HN 1.121 nan 8.290 nan 0.000 0.482 149 G N -0.720 108.105 108.800 0.041 0.000 3.021 149 G HA2 0.418 4.377 3.960 -0.002 0.000 0.290 149 G HA3 0.418 4.377 3.960 -0.002 0.000 0.290 149 G C 0.569 175.474 174.900 0.008 0.000 1.291 149 G CA -0.608 44.503 45.100 0.018 0.000 0.834 149 G HN 0.560 nan 8.290 nan 0.000 0.564 150 I N 0.616 121.183 120.570 -0.004 0.000 2.916 150 I HA 0.019 4.188 4.170 -0.002 0.000 0.267 150 I C 2.057 178.162 176.117 -0.019 0.000 1.263 150 I CA 1.355 62.649 61.300 -0.010 0.000 1.471 150 I CB 0.210 38.202 38.000 -0.013 0.000 1.089 150 I HN 0.502 nan 8.210 nan 0.000 0.468 151 G N -0.445 108.336 108.800 -0.032 0.000 3.192 151 G HA2 0.508 4.467 3.960 -0.002 0.000 0.239 151 G HA3 0.508 4.467 3.960 -0.002 0.000 0.239 151 G C 0.441 175.290 174.900 -0.085 0.000 1.084 151 G CA 0.458 45.526 45.100 -0.053 0.000 0.784 151 G HN 0.529 nan 8.290 nan 0.000 0.540 152 G N -0.056 108.703 108.800 -0.069 0.000 2.247 152 G HA2 0.391 4.350 3.960 -0.002 0.000 0.229 152 G HA3 0.391 4.350 3.960 -0.002 0.000 0.229 152 G C -0.911 173.964 174.900 -0.042 0.000 1.345 152 G CA -0.334 44.699 45.100 -0.112 0.000 1.100 152 G HN 0.889 nan 8.290 nan 0.000 0.473 153 F N 0.400 120.349 119.950 -0.001 0.000 2.538 153 F HA 0.908 5.435 4.527 -0.001 0.000 0.325 153 F C 0.037 175.837 175.800 -0.002 0.000 1.066 153 F CA -1.645 56.354 58.000 -0.001 0.000 0.946 153 F CB 1.403 40.404 39.000 0.002 0.000 1.199 153 F HN 0.809 nan 8.300 nan 0.000 0.473 154 I N -0.765 119.976 120.570 0.285 0.000 2.934 154 I HA 0.651 4.820 4.170 -0.002 0.000 0.306 154 I C -1.336 174.897 176.117 0.193 0.000 1.110 154 I CA -1.305 60.110 61.300 0.192 0.000 1.019 154 I CB 2.578 40.617 38.000 0.065 0.000 1.227 154 I HN 0.592 nan 8.210 nan 0.000 0.434 155 K N 3.314 123.800 120.400 0.142 0.000 2.156 155 K HA 0.716 5.035 4.320 -0.002 0.000 0.271 155 K C -0.755 175.864 176.600 0.032 0.000 0.995 155 K CA -0.708 55.630 56.287 0.085 0.000 0.890 155 K CB 2.195 34.743 32.500 0.081 0.000 1.073 155 K HN 0.598 nan 8.250 nan 0.000 0.454 156 V N -0.612 119.309 119.914 0.011 0.000 3.130 156 V HA 0.571 4.689 4.120 -0.002 0.000 0.310 156 V C -0.952 175.093 176.094 -0.081 0.000 1.158 156 V CA -1.357 60.923 62.300 -0.033 0.000 1.029 156 V CB 1.949 33.772 31.823 -0.001 0.000 1.057 156 V HN 0.670 nan 8.190 nan 0.000 0.436 157 R N 1.678 122.065 120.500 -0.187 0.000 2.255 157 R HA 0.457 4.796 4.340 -0.002 0.000 0.326 157 R C -0.605 175.631 176.300 -0.106 0.000 0.986 157 R CA -0.404 55.481 56.100 -0.358 0.000 0.847 157 R CB 1.702 31.434 30.300 -0.947 0.000 1.111 157 R HN 0.890 nan 8.270 nan 0.000 0.452 158 Q N 3.429 123.226 119.800 -0.005 0.000 2.296 158 Q HA 0.180 4.519 4.340 -0.002 0.000 0.257 158 Q C -1.410 174.577 176.000 -0.022 0.000 0.942 158 Q CA -0.354 55.477 55.803 0.045 0.000 0.939 158 Q CB 0.695 29.474 28.738 0.067 0.000 1.198 158 Q HN 0.515 nan 8.270 nan 0.000 0.429 159 Y N 2.744 123.102 120.300 0.097 0.000 2.328 159 Y HA 0.284 4.833 4.550 -0.002 0.000 0.337 159 Y C -0.369 175.572 175.900 0.069 0.000 0.966 159 Y CA -0.850 57.312 58.100 0.103 0.000 1.136 159 Y CB 1.480 39.982 38.460 0.070 0.000 1.170 159 Y HN 0.609 nan 8.280 nan 0.000 0.470 160 D N 2.238 122.751 120.400 0.187 0.000 2.277 160 D HA 0.203 4.842 4.640 -0.002 0.000 0.250 160 D C -0.458 175.910 176.300 0.112 0.000 1.032 160 D CA -0.464 53.609 54.000 0.121 0.000 0.947 160 D CB 1.062 41.909 40.800 0.077 0.000 1.159 160 D HN 0.537 nan 8.370 nan 0.000 0.460 161 Q N -0.122 119.725 119.800 0.079 0.000 2.443 161 Q HA -0.169 4.170 4.340 -0.002 0.000 0.337 161 Q C -0.611 175.429 176.000 0.068 0.000 1.401 161 Q CA 0.403 56.244 55.803 0.064 0.000 0.943 161 Q CB -0.961 27.810 28.738 0.055 0.000 1.177 161 Q HN 0.334 nan 8.270 nan 0.000 0.394 162 I N 1.236 121.846 120.570 0.066 0.000 2.359 162 I HA 0.281 4.450 4.170 -0.002 0.000 0.294 162 I C 0.299 176.431 176.117 0.026 0.000 0.987 162 I CA -1.030 60.297 61.300 0.045 0.000 1.225 162 I CB 1.308 39.328 38.000 0.032 0.000 1.366 162 I HN 0.279 nan 8.210 nan 0.000 0.466 163 L N 8.150 129.383 121.223 0.017 0.000 2.380 163 L HA 0.488 4.826 4.340 -0.002 0.000 0.273 163 L C -0.531 176.342 176.870 0.005 0.000 1.138 163 L CA 0.448 55.296 54.840 0.013 0.000 0.832 163 L CB 0.600 42.666 42.059 0.011 0.000 1.124 163 L HN 0.550 nan 8.230 nan 0.000 0.454 164 I N 3.756 124.333 120.570 0.011 0.000 2.692 164 I HA 0.375 4.544 4.170 -0.002 0.000 0.293 164 I C -1.283 174.846 176.117 0.020 0.000 1.200 164 I CA -0.479 60.826 61.300 0.008 0.000 1.036 164 I CB 1.866 39.869 38.000 0.005 0.000 1.258 164 I HN 0.713 nan 8.210 nan 0.000 0.421 165 E N 7.235 127.447 120.200 0.019 0.000 2.129 165 E HA 0.556 4.905 4.350 -0.002 0.000 0.268 165 E C -1.129 175.494 176.600 0.038 0.000 0.900 165 E CA -0.501 55.920 56.400 0.035 0.000 0.755 165 E CB 1.399 31.116 29.700 0.028 0.000 1.117 165 E HN 0.480 nan 8.360 nan 0.000 0.410 169 H N 1.627 120.699 119.070 0.004 0.000 2.620 169 H HA 0.352 4.907 4.556 -0.002 0.000 0.313 169 H C -0.283 175.047 175.328 0.004 0.000 1.075 169 H CA -0.051 55.999 56.048 0.004 0.000 1.397 169 H CB 1.362 31.127 29.762 0.005 0.000 1.446 169 H HN 0.025 nan 8.280 nan 0.000 0.493 170 K N 1.762 122.215 120.400 0.089 0.000 2.144 170 K HA 0.615 4.934 4.320 -0.002 0.000 0.270 170 K C -0.585 176.050 176.600 0.059 0.000 1.005 170 K CA -0.523 55.797 56.287 0.055 0.000 0.932 170 K CB 1.481 33.995 32.500 0.024 0.000 1.021 170 K HN 0.650 nan 8.250 nan 0.000 0.462 171 A N 2.838 125.684 122.820 0.044 0.000 2.604 171 A HA 0.633 4.951 4.320 -0.002 0.000 0.295 171 A C -1.348 176.254 177.584 0.030 0.000 1.067 171 A CA -0.764 51.296 52.037 0.039 0.000 0.683 171 A CB 1.066 20.090 19.000 0.040 0.000 1.281 171 A HN 0.643 nan 8.150 nan 0.000 0.407 172 I N 1.108 121.695 120.570 0.029 0.000 2.466 172 I HA 0.700 4.868 4.170 -0.002 0.000 0.289 172 I C 0.510 176.646 176.117 0.032 0.000 1.026 172 I CA -0.195 61.122 61.300 0.029 0.000 1.078 172 I CB 2.240 40.257 38.000 0.028 0.000 1.249 172 I HN 1.034 nan 8.210 nan 0.000 0.429 173 G N 3.133 111.955 108.800 0.037 0.000 2.489 173 G HA2 0.315 4.274 3.960 -0.002 0.000 0.305 173 G HA3 0.315 4.274 3.960 -0.002 0.000 0.305 173 G C -1.268 173.664 174.900 0.054 0.000 1.311 173 G CA -0.513 44.611 45.100 0.041 0.000 0.813 173 G HN 0.328 nan 8.290 nan 0.000 0.480 174 T N 0.227 114.814 114.554 0.056 0.000 2.901 174 T HA 0.500 4.849 4.350 -0.002 0.000 0.301 174 T C -0.162 174.582 174.700 0.073 0.000 1.012 174 T CA 0.105 62.250 62.100 0.074 0.000 1.135 174 T CB 1.236 70.142 68.868 0.063 0.000 0.936 174 T HN 0.552 nan 8.240 nan 0.000 0.539 175 V N 4.691 124.667 119.914 0.105 0.000 2.709 175 V HA 0.501 4.620 4.120 -0.002 0.000 0.308 175 V C -0.439 175.734 176.094 0.132 0.000 1.062 175 V CA -0.918 61.433 62.300 0.085 0.000 0.901 175 V CB 1.908 33.759 31.823 0.047 0.000 1.003 175 V HN 0.697 nan 8.190 nan 0.000 0.425 176 L N 4.529 125.804 121.223 0.087 0.000 2.329 176 L HA 0.773 5.112 4.340 -0.002 0.000 0.279 176 L C -0.918 175.986 176.870 0.056 0.000 1.014 176 L CA -0.952 53.941 54.840 0.089 0.000 0.814 176 L CB 2.009 44.100 42.059 0.052 0.000 1.257 176 L HN 0.320 nan 8.230 nan 0.000 0.424 177 V N 1.488 121.434 119.914 0.053 0.000 2.444 177 V HA 0.928 5.047 4.120 -0.002 0.000 0.294 177 V C 0.295 176.364 176.094 -0.042 0.000 1.022 177 V CA -0.244 62.054 62.300 -0.004 0.000 0.850 177 V CB 1.236 33.052 31.823 -0.011 0.000 0.992 177 V HN 1.022 nan 8.190 nan 0.000 0.426 178 G N 4.628 113.407 108.800 -0.035 0.000 2.561 178 G HA2 0.523 4.482 3.960 -0.002 0.000 0.310 178 G HA3 0.523 4.482 3.960 -0.002 0.000 0.310 178 G C -3.034 171.850 174.900 -0.025 0.000 1.292 178 G CA -0.713 44.365 45.100 -0.037 0.000 0.811 178 G HN 0.396 nan 8.290 nan 0.000 0.482 179 P HA 0.152 nan 4.420 nan 0.000 0.286 179 P C 0.414 177.704 177.300 -0.015 0.000 1.577 179 P CA 0.353 63.444 63.100 -0.016 0.000 0.805 179 P CB -0.181 31.512 31.700 -0.012 0.000 1.706 180 T N 0.418 114.963 114.554 -0.014 0.000 2.884 180 T HA 0.205 4.554 4.350 -0.002 0.000 0.298 180 T C -1.442 173.248 174.700 -0.016 0.000 0.998 180 T CA -1.867 60.225 62.100 -0.013 0.000 1.124 180 T CB 0.482 69.344 68.868 -0.009 0.000 0.931 180 T HN -0.053 nan 8.240 nan 0.000 0.531 181 P HA 0.050 nan 4.420 nan 0.000 0.218 181 P C 0.017 177.308 177.300 -0.015 0.000 1.149 181 P CA 0.601 63.691 63.100 -0.016 0.000 0.817 181 P CB 0.007 31.697 31.700 -0.017 0.000 0.785 182 V N -4.844 115.061 119.914 -0.014 0.000 3.078 182 V HA 0.532 4.651 4.120 -0.002 0.000 0.311 182 V C -0.987 175.099 176.094 -0.013 0.000 1.138 182 V CA -1.348 60.944 62.300 -0.013 0.000 1.007 182 V CB 2.049 33.865 31.823 -0.012 0.000 1.045 182 V HN -0.250 nan 8.190 nan 0.000 0.432 183 N N 2.416 121.108 118.700 -0.013 0.000 2.470 183 N HA 0.527 5.266 4.740 -0.002 0.000 0.268 183 N C -0.802 174.701 175.510 -0.011 0.000 1.136 183 N CA 0.172 53.214 53.050 -0.014 0.000 0.961 183 N CB 1.298 39.776 38.487 -0.015 0.000 1.067 183 N HN 0.722 nan 8.380 nan 0.000 0.468 184 I N 3.251 123.816 120.570 -0.009 0.000 2.389 184 I HA 0.292 4.461 4.170 -0.002 0.000 0.288 184 I C -0.193 175.921 176.117 -0.005 0.000 0.999 184 I CA -0.716 60.580 61.300 -0.007 0.000 1.129 184 I CB 1.566 39.563 38.000 -0.005 0.000 1.288 184 I HN 0.167 nan 8.210 nan 0.000 0.444 185 I N 5.656 126.222 120.570 -0.007 0.000 2.297 185 I HA 0.373 4.542 4.170 -0.002 0.000 0.291 185 I C 0.855 176.969 176.117 -0.004 0.000 1.033 185 I CA 0.014 61.311 61.300 -0.005 0.000 1.253 185 I CB 0.578 38.572 38.000 -0.009 0.000 1.396 185 I HN 0.612 nan 8.210 nan 0.000 0.476 186 G N 5.667 114.467 108.800 0.001 0.000 2.557 186 G HA2 0.374 4.333 3.960 -0.002 0.000 0.302 186 G HA3 0.374 4.333 3.960 -0.002 0.000 0.302 186 G C 0.872 175.773 174.900 0.003 0.000 1.311 186 G CA -0.531 44.570 45.100 0.002 0.000 1.030 186 G HN 0.569 nan 8.290 nan 0.000 0.509 187 R N 0.132 120.634 120.500 0.004 0.000 2.159 187 R HA -0.135 4.204 4.340 -0.002 0.000 0.237 187 R C 2.403 178.708 176.300 0.008 0.000 1.131 187 R CA 1.417 57.520 56.100 0.005 0.000 0.982 187 R CB -0.166 30.137 30.300 0.006 0.000 0.868 187 R HN 0.711 nan 8.270 nan 0.000 0.453 188 N N 1.210 119.917 118.700 0.012 0.000 2.205 188 N HA -0.195 4.544 4.740 -0.002 0.000 0.186 188 N C 1.535 177.055 175.510 0.016 0.000 1.015 188 N CA 1.457 54.517 53.050 0.015 0.000 0.862 188 N CB -0.222 38.276 38.487 0.020 0.000 0.986 188 N HN 0.301 nan 8.380 nan 0.000 0.429 189 L N -0.148 121.082 121.223 0.012 0.000 2.357 189 L HA 0.206 4.545 4.340 -0.002 0.000 0.211 189 L C 2.452 179.325 176.870 0.005 0.000 1.075 189 L CA 0.026 54.874 54.840 0.012 0.000 0.830 189 L CB -0.152 41.914 42.059 0.011 0.000 0.996 189 L HN 0.001 nan 8.230 nan 0.000 0.467 190 L N 0.193 121.415 121.223 -0.002 0.000 2.083 190 L HA -0.186 4.152 4.340 -0.002 0.000 0.209 190 L C 2.814 179.680 176.870 -0.006 0.000 1.083 190 L CA 1.927 56.760 54.840 -0.011 0.000 0.752 190 L CB -0.969 41.083 42.059 -0.012 0.000 0.899 190 L HN 0.450 nan 8.230 nan 0.000 0.433 191 T N -3.628 110.928 114.554 0.003 0.000 2.777 191 T HA -0.188 4.160 4.350 -0.002 0.000 0.266 191 T C 1.820 176.529 174.700 0.015 0.000 1.040 191 T CA 0.671 62.776 62.100 0.008 0.000 1.141 191 T CB -0.278 68.597 68.868 0.011 0.000 0.868 191 T HN 0.238 nan 8.240 nan 0.000 0.444 192 Q N 1.511 121.322 119.800 0.018 0.000 2.234 192 Q HA 0.008 4.347 4.340 -0.002 0.000 0.206 192 Q C 2.289 178.316 176.000 0.045 0.000 0.980 192 Q CA 1.218 57.039 55.803 0.030 0.000 0.869 192 Q CB -0.537 28.219 28.738 0.030 0.000 0.912 192 Q HN 0.906 nan 8.270 nan 0.000 0.436 193 I N -4.335 116.254 120.570 0.032 0.000 3.914 193 I HA 0.425 4.593 4.170 -0.002 0.000 0.333 193 I C 0.652 176.781 176.117 0.020 0.000 1.449 193 I CA 0.220 61.548 61.300 0.048 0.000 1.135 193 I CB -0.002 37.972 38.000 -0.044 0.000 1.073 193 I HN 0.065 nan 8.210 nan 0.000 0.401 194 G N 1.872 110.685 108.800 0.021 0.000 2.323 194 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.292 194 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.292 194 G C 0.133 175.027 174.900 -0.010 0.000 1.040 194 G CA 0.237 45.346 45.100 0.015 0.000 0.942 194 G HN 0.648 nan 8.290 nan 0.000 0.506 195 C N 1.778 121.062 119.300 -0.026 0.000 2.435 195 C HA 0.851 5.310 4.460 -0.002 0.000 0.375 195 C C 1.134 176.117 174.990 -0.012 0.000 1.281 195 C CA 0.537 59.535 59.018 -0.033 0.000 1.963 195 C CB -0.227 27.485 27.740 -0.046 0.000 2.490 195 C HN 1.066 nan 8.230 nan 0.000 0.557 196 T N 4.580 119.131 114.554 -0.006 0.000 2.916 196 T HA 0.667 5.016 4.350 -0.002 0.000 0.292 196 T C -0.918 173.792 174.700 0.018 0.000 1.064 196 T CA -0.868 61.235 62.100 0.006 0.000 1.011 196 T CB 1.344 70.215 68.868 0.005 0.000 1.152 196 T HN 0.473 nan 8.240 nan 0.000 0.510 197 L N 2.206 123.451 121.223 0.037 0.000 2.322 197 L HA 0.634 4.973 4.340 -0.002 0.000 0.279 197 L C -0.635 176.293 176.870 0.096 0.000 1.036 197 L CA -0.499 54.385 54.840 0.073 0.000 0.807 197 L CB 1.227 43.343 42.059 0.096 0.000 1.226 197 L HN 0.771 nan 8.230 nan 0.000 0.433 198 N N 4.400 123.181 118.700 0.135 0.000 2.336 198 N HA 0.637 5.376 4.740 -0.002 0.000 0.290 198 N C -1.226 174.419 175.510 0.226 0.000 1.058 198 N CA -0.194 52.915 53.050 0.099 0.000 0.865 198 N CB 2.541 41.050 38.487 0.037 0.000 1.581 198 N HN 0.464 nan 8.380 nan 0.000 0.480 199 F N 0.000 119.943 119.950 -0.011 0.000 2.286 199 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 199 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 199 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574