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 1daz_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 0.000 177.305 177.300 0.008 0.000 1.155 101 P CA 0.000 63.116 63.100 0.027 0.000 0.800 101 P CB 0.000 31.723 31.700 0.038 0.000 0.726 102 Q N 0.620 120.431 119.800 0.017 0.000 2.290 102 Q HA 0.663 5.004 4.340 0.001 0.000 0.259 102 Q C -1.016 174.998 176.000 0.023 0.000 0.941 102 Q CA -0.580 55.233 55.803 0.016 0.000 0.912 102 Q CB 0.751 29.503 28.738 0.024 0.000 1.244 102 Q HN 0.345 nan 8.270 nan 0.000 0.441 103 I N 3.915 124.493 120.570 0.015 0.000 2.389 103 I HA 0.277 4.447 4.170 0.001 0.000 0.288 103 I C 0.347 176.472 176.117 0.013 0.000 0.999 103 I CA -0.772 60.540 61.300 0.019 0.000 1.129 103 I CB 1.878 39.880 38.000 0.005 0.000 1.288 103 I HN 0.701 nan 8.210 nan 0.000 0.444 104 T N 3.451 118.029 114.554 0.039 0.000 2.816 104 T HA 0.500 4.851 4.350 0.001 0.000 0.282 104 T C 0.377 175.046 174.700 -0.051 0.000 0.993 104 T CA -0.600 61.508 62.100 0.013 0.000 0.994 104 T CB 1.268 70.226 68.868 0.150 0.000 1.025 104 T HN 0.473 nan 8.240 nan 0.000 0.529 105 L N -0.053 121.031 121.223 -0.232 0.000 3.017 105 L HA 0.343 4.684 4.340 0.001 0.000 0.255 105 L C 0.910 177.617 176.870 -0.272 0.000 1.247 105 L CA -0.578 54.120 54.840 -0.237 0.000 1.038 105 L CB -0.284 41.625 42.059 -0.249 0.000 1.380 105 L HN 0.756 nan 8.230 nan 0.000 0.548 106 W N 1.441 122.738 121.300 -0.007 0.000 2.467 106 W HA -0.052 4.609 4.660 0.002 0.000 0.275 106 W C 1.347 177.861 176.519 -0.008 0.000 1.239 106 W CA 0.213 57.553 57.345 -0.007 0.000 1.266 106 W CB 0.150 29.607 29.460 -0.005 0.000 1.112 106 W HN 0.119 nan 8.180 nan 0.000 0.576 107 K N -0.161 120.339 120.400 0.167 0.000 2.352 107 K HA 0.545 4.865 4.320 0.001 0.000 0.240 107 K C -0.176 176.447 176.600 0.039 0.000 1.017 107 K CA -0.974 55.371 56.287 0.096 0.000 0.851 107 K CB 1.054 33.609 32.500 0.091 0.000 1.261 107 K HN -0.277 nan 8.250 nan 0.000 0.451 108 R N 1.416 121.930 120.500 0.023 0.000 2.522 108 R HA 0.078 4.418 4.340 0.001 0.000 0.284 108 R C -1.908 174.395 176.300 0.004 0.000 1.032 108 R CA -1.320 54.782 56.100 0.003 0.000 1.049 108 R CB 0.156 30.457 30.300 0.001 0.000 0.956 108 R HN 0.516 nan 8.270 nan 0.000 0.422 109 P HA 0.045 nan 4.420 nan 0.000 0.237 109 P C -0.720 176.578 177.300 -0.004 0.000 1.788 109 P CA 0.253 63.349 63.100 -0.006 0.000 1.061 109 P CB 0.091 31.780 31.700 -0.018 0.000 1.967 110 L N 3.185 124.410 121.223 0.003 0.000 2.312 110 L HA 0.484 4.824 4.340 0.001 0.000 0.281 110 L C 0.912 177.785 176.870 0.006 0.000 1.070 110 L CA -0.744 54.097 54.840 0.002 0.000 0.805 110 L CB 1.576 43.638 42.059 0.004 0.000 1.174 110 L HN 0.124 nan 8.230 nan 0.000 0.434 111 V N -0.727 119.189 119.914 0.005 0.000 3.160 111 V HA 0.617 4.738 4.120 0.001 0.000 0.310 111 V C -0.203 175.896 176.094 0.009 0.000 1.181 111 V CA -0.658 61.648 62.300 0.011 0.000 1.047 111 V CB 1.962 33.794 31.823 0.014 0.000 1.068 111 V HN 0.616 nan 8.190 nan 0.000 0.441 112 T N 3.555 118.116 114.554 0.013 0.000 2.845 112 T HA 0.720 5.071 4.350 0.001 0.000 0.288 112 T C -0.048 174.659 174.700 0.011 0.000 0.980 112 T CA 0.039 62.144 62.100 0.009 0.000 1.071 112 T CB 0.635 69.508 68.868 0.009 0.000 0.941 112 T HN 0.929 nan 8.240 nan 0.000 0.487 113 I N -0.270 120.303 120.570 0.004 0.000 3.067 113 I HA 0.780 4.951 4.170 0.001 0.000 0.312 113 I C -0.762 175.353 176.117 -0.003 0.000 1.073 113 I CA -1.197 60.105 61.300 0.004 0.000 1.016 113 I CB 2.153 40.152 38.000 -0.002 0.000 1.227 113 I HN 0.269 nan 8.210 nan 0.000 0.456 114 K N 4.510 124.907 120.400 -0.004 0.000 2.507 114 K HA 0.582 4.903 4.320 0.001 0.000 0.252 114 K C -2.188 174.401 176.600 -0.017 0.000 0.943 114 K CA -0.518 55.762 56.287 -0.011 0.000 0.808 114 K CB 2.266 34.762 32.500 -0.007 0.000 1.142 114 K HN 0.891 nan 8.250 nan 0.000 0.426 115 I N 2.195 122.748 120.570 -0.028 0.000 2.571 115 I HA 0.324 4.495 4.170 0.001 0.000 0.289 115 I C 0.552 176.638 176.117 -0.051 0.000 1.115 115 I CA 0.287 61.561 61.300 -0.043 0.000 1.045 115 I CB 1.643 39.609 38.000 -0.057 0.000 1.238 115 I HN 0.892 nan 8.210 nan 0.000 0.424 116 G N 4.458 113.228 108.800 -0.051 0.000 2.168 116 G HA2 -0.176 3.785 3.960 0.001 0.000 0.257 116 G HA3 -0.176 3.785 3.960 0.001 0.000 0.257 116 G C 1.073 175.954 174.900 -0.030 0.000 0.997 116 G CA 0.473 45.544 45.100 -0.048 0.000 0.708 116 G HN 2.075 nan 8.290 nan 0.000 0.520 117 G N -1.568 107.218 108.800 -0.024 0.000 2.199 117 G HA2 -0.251 3.710 3.960 0.001 0.000 0.254 117 G HA3 -0.251 3.710 3.960 0.001 0.000 0.254 117 G C 0.264 175.153 174.900 -0.017 0.000 0.982 117 G CA 1.376 46.466 45.100 -0.016 0.000 0.632 117 G HN 1.479 nan 8.290 nan 0.000 0.529 118 Q N 0.153 119.939 119.800 -0.023 0.000 2.245 118 Q HA 0.697 5.038 4.340 0.001 0.000 0.256 118 Q C 0.185 176.173 176.000 -0.020 0.000 0.942 118 Q CA -0.855 54.935 55.803 -0.022 0.000 0.896 118 Q CB 0.753 29.475 28.738 -0.027 0.000 1.272 118 Q HN 0.367 nan 8.270 nan 0.000 0.442 119 L N 3.521 124.735 121.223 -0.015 0.000 2.326 119 L HA 0.498 4.838 4.340 0.001 0.000 0.278 119 L C -0.186 176.675 176.870 -0.014 0.000 1.092 119 L CA -0.168 54.665 54.840 -0.012 0.000 0.810 119 L CB 0.947 43.001 42.059 -0.008 0.000 1.153 119 L HN 0.618 nan 8.230 nan 0.000 0.439 120 K N 1.794 122.186 120.400 -0.013 0.000 2.533 120 K HA 0.397 4.718 4.320 0.001 0.000 0.272 120 K C -1.322 175.272 176.600 -0.010 0.000 0.985 120 K CA -0.890 55.389 56.287 -0.015 0.000 0.876 120 K CB 2.771 35.258 32.500 -0.021 0.000 1.452 120 K HN 0.465 nan 8.250 nan 0.000 0.439 121 E N 0.824 121.018 120.200 -0.010 0.000 2.191 121 E HA 0.609 4.960 4.350 0.001 0.000 0.278 121 E C -1.618 174.977 176.600 -0.009 0.000 0.972 121 E CA -0.618 55.778 56.400 -0.006 0.000 0.804 121 E CB 1.495 31.192 29.700 -0.005 0.000 1.110 121 E HN 0.620 nan 8.360 nan 0.000 0.394 122 A N 3.814 126.629 122.820 -0.007 0.000 2.556 122 A HA 0.544 4.865 4.320 0.001 0.000 0.294 122 A C -1.789 175.790 177.584 -0.009 0.000 1.091 122 A CA -0.783 51.248 52.037 -0.010 0.000 0.704 122 A CB 1.375 20.368 19.000 -0.011 0.000 1.300 122 A HN 0.572 nan 8.150 nan 0.000 0.406 123 L N 1.521 122.736 121.223 -0.013 0.000 2.282 123 L HA 0.557 4.898 4.340 0.001 0.000 0.288 123 L C -0.792 176.068 176.870 -0.017 0.000 1.033 123 L CA -0.288 54.543 54.840 -0.014 0.000 0.807 123 L CB 0.810 42.858 42.059 -0.017 0.000 1.209 123 L HN 0.590 nan 8.230 nan 0.000 0.423 124 L N 4.963 126.176 121.223 -0.018 0.000 2.385 124 L HA 0.245 4.586 4.340 0.001 0.000 0.281 124 L C -0.440 176.415 176.870 -0.025 0.000 1.106 124 L CA 0.006 54.833 54.840 -0.022 0.000 0.856 124 L CB 0.176 42.221 42.059 -0.024 0.000 1.186 124 L HN 0.602 nan 8.230 nan 0.000 0.453 125 D N 1.998 122.383 120.400 -0.025 0.000 2.461 125 D HA 0.107 4.747 4.640 0.001 0.000 0.240 125 D C 1.221 177.505 176.300 -0.027 0.000 1.094 125 D CA -0.418 53.566 54.000 -0.028 0.000 0.868 125 D CB 1.425 42.209 40.800 -0.028 0.000 1.062 125 D HN 0.568 nan 8.370 nan 0.000 0.530 126 T N -0.179 114.358 114.554 -0.028 0.000 3.051 126 T HA 0.012 4.362 4.350 0.001 0.000 0.269 126 T C 1.623 176.308 174.700 -0.025 0.000 1.127 126 T CA 0.629 62.715 62.100 -0.024 0.000 1.107 126 T CB 0.062 68.917 68.868 -0.022 0.000 0.898 126 T HN 0.306 nan 8.240 nan 0.000 0.517 127 G N 0.439 109.221 108.800 -0.031 0.000 3.141 127 G HA2 0.533 4.494 3.960 0.001 0.000 0.218 127 G HA3 0.533 4.494 3.960 0.001 0.000 0.218 127 G C 0.344 175.224 174.900 -0.033 0.000 1.170 127 G CA -0.017 45.064 45.100 -0.033 0.000 0.769 127 G HN 0.798 nan 8.290 nan 0.000 0.546 128 A N 0.311 123.114 122.820 -0.029 0.000 2.271 128 A HA 0.552 4.872 4.320 0.001 0.000 0.317 128 A C 0.579 178.152 177.584 -0.019 0.000 1.245 128 A CA -0.504 51.516 52.037 -0.028 0.000 0.857 128 A CB 0.995 19.979 19.000 -0.027 0.000 1.175 128 A HN 0.028 nan 8.150 nan 0.000 0.512 129 D N 0.905 121.295 120.400 -0.018 0.000 2.144 129 D HA -0.041 4.599 4.640 0.001 0.000 0.200 129 D C 0.116 176.414 176.300 -0.002 0.000 0.978 129 D CA 1.537 55.532 54.000 -0.008 0.000 0.833 129 D CB 0.276 41.074 40.800 -0.005 0.000 0.961 129 D HN 0.649 nan 8.370 nan 0.000 0.470 130 D N -0.638 119.760 120.400 -0.004 0.000 2.467 130 D HA 0.276 4.917 4.640 0.001 0.000 0.245 130 D C -0.351 175.949 176.300 0.000 0.000 1.038 130 D CA -0.349 53.654 54.000 0.004 0.000 1.038 130 D CB 1.373 42.180 40.800 0.012 0.000 1.278 130 D HN -0.267 nan 8.370 nan 0.000 0.564 131 T N 0.559 115.118 114.554 0.008 0.000 2.758 131 T HA 0.449 4.800 4.350 0.001 0.000 0.285 131 T C -0.257 174.446 174.700 0.005 0.000 0.981 131 T CA -0.526 61.576 62.100 0.003 0.000 0.965 131 T CB 0.940 69.811 68.868 0.006 0.000 0.927 131 T HN 0.057 nan 8.240 nan 0.000 0.448 132 V N 5.425 125.335 119.914 -0.006 0.000 2.444 132 V HA 0.529 4.650 4.120 0.001 0.000 0.294 132 V C -0.508 175.575 176.094 -0.018 0.000 1.022 132 V CA -0.969 61.326 62.300 -0.008 0.000 0.850 132 V CB 1.489 33.304 31.823 -0.014 0.000 0.992 132 V HN 0.708 nan 8.190 nan 0.000 0.426 133 I N 3.507 124.063 120.570 -0.024 0.000 2.603 133 I HA 0.413 4.583 4.170 0.001 0.000 0.300 133 I C 0.680 176.772 176.117 -0.041 0.000 1.017 133 I CA -0.702 60.576 61.300 -0.037 0.000 1.098 133 I CB 2.046 40.014 38.000 -0.053 0.000 1.279 133 I HN 0.889 nan 8.210 nan 0.000 0.437 134 E N 4.396 124.571 120.200 -0.040 0.000 2.438 134 E HA -0.003 4.348 4.350 0.001 0.000 0.261 134 E C -0.443 176.126 176.600 -0.053 0.000 1.103 134 E CA -0.458 55.918 56.400 -0.040 0.000 0.959 134 E CB 0.691 30.371 29.700 -0.034 0.000 0.958 134 E HN 0.318 nan 8.360 nan 0.000 0.447 135 E N 1.565 121.734 120.200 -0.052 0.000 2.502 135 E HA 0.007 4.358 4.350 0.001 0.000 0.261 135 E C 0.115 176.678 176.600 -0.063 0.000 0.974 135 E CA 0.725 57.087 56.400 -0.064 0.000 0.936 135 E CB 0.340 30.006 29.700 -0.058 0.000 0.926 135 E HN 0.558 nan 8.360 nan 0.000 0.459 136 M N -0.735 118.818 119.600 -0.078 0.000 2.949 136 M HA 0.370 4.851 4.480 0.001 0.000 0.270 136 M C -1.047 175.205 176.300 -0.079 0.000 1.221 136 M CA -0.861 54.395 55.300 -0.073 0.000 0.818 136 M CB 1.515 34.064 32.600 -0.086 0.000 1.635 136 M HN -0.025 nan 8.290 nan 0.000 0.492 137 S N 1.715 117.379 115.700 -0.059 0.000 2.452 137 S HA 0.715 5.186 4.470 0.001 0.000 0.284 137 S C -1.031 173.523 174.600 -0.078 0.000 1.171 137 S CA -0.626 57.552 58.200 -0.036 0.000 1.064 137 S CB 0.742 63.938 63.200 -0.008 0.000 0.967 137 S HN 0.504 nan 8.310 nan 0.000 0.484 138 L N 6.124 127.280 121.223 -0.111 0.000 2.409 138 L HA 0.580 4.921 4.340 0.001 0.000 0.272 138 L C -2.750 174.079 176.870 -0.068 0.000 0.980 138 L CA -1.967 52.744 54.840 -0.214 0.000 0.826 138 L CB 1.307 43.010 42.059 -0.594 0.000 1.268 138 L HN 0.309 nan 8.230 nan 0.000 0.407 139 P HA 0.601 nan 4.420 nan 0.000 0.271 139 P C -0.452 176.930 177.300 0.136 0.000 1.233 139 P CA 0.061 63.203 63.100 0.071 0.000 0.764 139 P CB 0.659 32.380 31.700 0.036 0.000 0.825 140 G N 1.713 110.666 108.800 0.256 0.000 2.345 140 G HA2 0.299 4.259 3.960 0.001 0.000 0.310 140 G HA3 0.299 4.259 3.960 0.001 0.000 0.310 140 G C -1.504 173.627 174.900 0.385 0.000 1.476 140 G CA -1.160 44.133 45.100 0.322 0.000 0.978 140 G HN 0.645 nan 8.290 nan 0.000 0.656 141 R N 0.224 120.845 120.500 0.201 0.000 2.441 141 R HA 0.766 5.107 4.340 0.001 0.000 0.284 141 R C 0.161 176.413 176.300 -0.080 0.000 1.070 141 R CA -0.488 55.623 56.100 0.019 0.000 1.047 141 R CB 0.565 30.841 30.300 -0.039 0.000 1.016 141 R HN 1.147 nan 8.270 nan 0.000 0.477 142 W N 2.612 123.684 121.300 -0.381 0.000 3.029 142 W HA 0.556 5.217 4.660 0.001 0.000 0.339 142 W C -1.626 174.714 176.519 -0.298 0.000 1.198 142 W CA -1.208 55.782 57.345 -0.590 0.000 1.148 142 W CB 0.819 29.535 29.460 -1.239 0.000 1.451 142 W HN 0.705 nan 8.180 nan 0.000 0.564 143 K N 1.493 121.968 120.400 0.126 0.000 2.422 143 K HA 0.547 4.868 4.320 0.001 0.000 0.251 143 K C -2.893 173.895 176.600 0.314 0.000 0.933 143 K CA -1.815 54.518 56.287 0.078 0.000 0.798 143 K CB 2.838 35.331 32.500 -0.013 0.000 1.238 143 K HN 0.039 nan 8.250 nan 0.000 0.428 144 P HA 0.182 nan 4.420 nan 0.000 0.282 144 P C -0.542 176.842 177.300 0.141 0.000 1.262 144 P CA -0.235 63.035 63.100 0.283 0.000 0.773 144 P CB 0.568 32.446 31.700 0.297 0.000 0.879 145 I N -0.544 120.095 120.570 0.114 0.000 3.279 145 I HA 0.614 4.785 4.170 0.001 0.000 0.315 145 I C -0.899 175.272 176.117 0.089 0.000 1.187 145 I CA -1.768 59.584 61.300 0.088 0.000 0.953 145 I CB 2.326 40.374 38.000 0.081 0.000 1.279 145 I HN 0.067 nan 8.210 nan 0.000 0.465 146 M N 3.539 123.201 119.600 0.105 0.000 2.393 146 M HA 0.610 5.091 4.480 0.001 0.000 0.316 146 M C -0.876 175.542 176.300 0.196 0.000 1.087 146 M CA -0.638 54.754 55.300 0.152 0.000 0.937 146 M CB 2.416 35.115 32.600 0.164 0.000 1.668 146 M HN 0.655 nan 8.290 nan 0.000 0.438 147 I N -0.844 119.828 120.570 0.170 0.000 2.892 147 I HA 1.010 5.180 4.170 0.001 0.000 0.306 147 I C -0.225 175.816 176.117 -0.127 0.000 1.078 147 I CA -0.828 60.514 61.300 0.069 0.000 1.032 147 I CB 2.293 40.296 38.000 0.006 0.000 1.229 147 I HN 0.643 nan 8.210 nan 0.000 0.435 148 G N 1.267 109.810 108.800 -0.429 0.000 2.473 148 G HA2 0.769 4.730 3.960 0.001 0.000 0.321 148 G HA3 0.769 4.730 3.960 0.001 0.000 0.321 148 G C -0.721 173.898 174.900 -0.468 0.000 1.200 148 G CA -0.546 43.981 45.100 -0.955 0.000 0.963 148 G HN 1.094 nan 8.290 nan 0.000 0.483 149 G N -0.660 107.895 108.800 -0.409 0.000 3.058 149 G HA2 0.425 4.386 3.960 0.001 0.000 0.282 149 G HA3 0.425 4.386 3.960 0.001 0.000 0.282 149 G C 0.480 175.274 174.900 -0.178 0.000 1.248 149 G CA -0.272 44.696 45.100 -0.220 0.000 0.822 149 G HN 0.580 nan 8.290 nan 0.000 0.579 150 I N 0.657 121.161 120.570 -0.110 0.000 2.315 150 I HA 0.105 4.276 4.170 0.001 0.000 0.248 150 I C 2.366 178.447 176.117 -0.061 0.000 1.117 150 I CA 2.261 63.515 61.300 -0.076 0.000 1.404 150 I CB -0.127 37.841 38.000 -0.054 0.000 1.071 150 I HN 0.466 nan 8.210 nan 0.000 0.419 151 G N -0.962 107.803 108.800 -0.059 0.000 3.088 151 G HA2 0.528 4.489 3.960 0.001 0.000 0.217 151 G HA3 0.528 4.489 3.960 0.001 0.000 0.217 151 G C 0.649 175.542 174.900 -0.013 0.000 1.159 151 G CA 0.432 45.515 45.100 -0.029 0.000 0.760 151 G HN 0.788 nan 8.290 nan 0.000 0.550 152 G N -0.836 107.929 108.800 -0.057 0.000 2.302 152 G HA2 0.262 4.222 3.960 0.001 0.000 0.264 152 G HA3 0.262 4.222 3.960 0.001 0.000 0.264 152 G C -1.499 173.323 174.900 -0.130 0.000 1.335 152 G CA -1.081 44.029 45.100 0.016 0.000 0.982 152 G HN 0.109 nan 8.290 nan 0.000 0.473 153 F N 0.879 120.829 119.950 0.000 0.000 2.492 153 F HA 0.836 5.364 4.527 0.000 0.000 0.327 153 F C 0.895 176.696 175.800 0.001 0.000 1.079 153 F CA -0.596 57.405 58.000 0.002 0.000 0.967 153 F CB 1.927 40.929 39.000 0.004 0.000 1.169 153 F HN 0.634 nan 8.300 nan 0.000 0.472 154 I N -1.249 119.416 120.570 0.158 0.000 2.969 154 I HA 0.600 4.771 4.170 0.001 0.000 0.307 154 I C -1.431 174.742 176.117 0.093 0.000 1.149 154 I CA -1.258 60.099 61.300 0.094 0.000 1.008 154 I CB 2.455 40.476 38.000 0.034 0.000 1.232 154 I HN 0.386 nan 8.210 nan 0.000 0.435 155 K N 3.253 123.690 120.400 0.062 0.000 2.201 155 K HA 0.641 4.961 4.320 0.001 0.000 0.278 155 K C -0.642 175.970 176.600 0.021 0.000 1.027 155 K CA -0.647 55.671 56.287 0.051 0.000 0.909 155 K CB 1.927 34.452 32.500 0.041 0.000 1.062 155 K HN 0.578 nan 8.250 nan 0.000 0.465 156 V N -0.325 119.603 119.914 0.023 0.000 3.130 156 V HA 0.559 4.680 4.120 0.001 0.000 0.310 156 V C -0.849 175.233 176.094 -0.021 0.000 1.158 156 V CA -1.397 60.898 62.300 -0.009 0.000 1.029 156 V CB 1.934 33.765 31.823 0.013 0.000 1.057 156 V HN 0.674 nan 8.190 nan 0.000 0.436 157 R N 1.583 122.029 120.500 -0.090 0.000 2.255 157 R HA 0.469 4.810 4.340 0.001 0.000 0.326 157 R C -0.551 175.772 176.300 0.039 0.000 0.986 157 R CA -0.387 55.623 56.100 -0.150 0.000 0.847 157 R CB 1.603 31.542 30.300 -0.602 0.000 1.111 157 R HN 0.875 nan 8.270 nan 0.000 0.452 158 Q N 3.488 123.341 119.800 0.088 0.000 2.331 158 Q HA 0.187 4.527 4.340 0.001 0.000 0.257 158 Q C -1.434 174.610 176.000 0.073 0.000 0.957 158 Q CA -0.418 55.453 55.803 0.113 0.000 0.923 158 Q CB 0.700 29.495 28.738 0.095 0.000 1.212 158 Q HN 0.511 nan 8.270 nan 0.000 0.443 159 Y N 2.522 122.892 120.300 0.117 0.000 2.335 159 Y HA 0.304 4.854 4.550 0.001 0.000 0.338 159 Y C -0.266 175.680 175.900 0.077 0.000 0.977 159 Y CA -0.790 57.383 58.100 0.120 0.000 1.114 159 Y CB 1.495 40.012 38.460 0.095 0.000 1.182 159 Y HN 0.594 nan 8.280 nan 0.000 0.463 160 D N 2.182 122.701 120.400 0.198 0.000 2.277 160 D HA 0.205 4.845 4.640 0.001 0.000 0.250 160 D C -0.318 176.051 176.300 0.116 0.000 1.032 160 D CA -0.335 53.741 54.000 0.126 0.000 0.947 160 D CB 1.166 42.014 40.800 0.081 0.000 1.159 160 D HN 0.576 nan 8.370 nan 0.000 0.460 161 Q N -0.171 119.678 119.800 0.082 0.000 2.453 161 Q HA -0.173 4.167 4.340 0.001 0.000 0.294 161 Q C -0.413 175.625 176.000 0.065 0.000 1.295 161 Q CA 0.369 56.210 55.803 0.064 0.000 0.853 161 Q CB -0.997 27.773 28.738 0.054 0.000 1.193 161 Q HN 0.362 nan 8.270 nan 0.000 0.461 162 I N 1.227 121.837 120.570 0.065 0.000 2.365 162 I HA 0.261 4.432 4.170 0.001 0.000 0.291 162 I C 0.963 177.094 176.117 0.022 0.000 1.004 162 I CA -0.574 60.751 61.300 0.042 0.000 1.311 162 I CB 0.882 38.897 38.000 0.026 0.000 1.401 162 I HN 0.187 nan 8.210 nan 0.000 0.491 163 I N 7.300 127.878 120.570 0.014 0.000 2.396 163 I HA 0.296 4.466 4.170 0.001 0.000 0.289 163 I C 0.121 176.238 176.117 0.000 0.000 1.056 163 I CA 0.128 61.433 61.300 0.010 0.000 1.365 163 I CB 0.787 38.792 38.000 0.009 0.000 1.407 163 I HN 0.438 nan 8.210 nan 0.000 0.509 164 I N 6.331 126.904 120.570 0.005 0.000 2.656 164 I HA 0.327 4.498 4.170 0.001 0.000 0.292 164 I C -0.926 175.199 176.117 0.013 0.000 1.144 164 I CA -0.453 60.847 61.300 0.001 0.000 1.038 164 I CB 2.253 40.251 38.000 -0.003 0.000 1.244 164 I HN 0.625 nan 8.210 nan 0.000 0.420 165 E N 7.809 128.016 120.200 0.011 0.000 2.156 165 E HA 0.496 4.847 4.350 0.001 0.000 0.279 165 E C -1.507 175.113 176.600 0.033 0.000 0.965 165 E CA -0.665 55.749 56.400 0.023 0.000 0.789 165 E CB 1.383 31.090 29.700 0.011 0.000 1.098 165 E HN 0.557 nan 8.360 nan 0.000 0.397 166 I N 4.073 124.679 120.570 0.060 0.000 2.390 166 I HA 0.317 4.488 4.170 0.001 0.000 0.283 166 I C 0.318 176.499 176.117 0.107 0.000 1.016 166 I CA -0.406 60.929 61.300 0.060 0.000 1.151 166 I CB 1.628 39.653 38.000 0.042 0.000 1.293 166 I HN 0.801 nan 8.210 nan 0.000 0.458 167 A N 4.801 127.671 122.820 0.083 0.000 2.783 167 A HA -0.097 4.224 4.320 0.001 0.000 0.292 167 A C 1.518 179.198 177.584 0.160 0.000 1.495 167 A CA 1.004 53.108 52.037 0.110 0.000 0.787 167 A CB -1.848 17.218 19.000 0.110 0.000 1.017 167 A HN 1.803 nan 8.150 nan 0.000 0.516 168 G N -2.706 106.139 108.800 0.074 0.000 2.199 168 G HA2 -0.242 3.718 3.960 0.001 0.000 0.254 168 G HA3 -0.242 3.718 3.960 0.001 0.000 0.254 168 G C -0.043 174.784 174.900 -0.122 0.000 0.982 168 G CA 1.018 46.102 45.100 -0.025 0.000 0.632 168 G HN 1.699 nan 8.290 nan 0.000 0.529 169 H N 0.153 119.223 119.070 0.000 0.000 2.473 169 H HA 0.660 5.217 4.556 0.001 0.000 0.327 169 H C 0.320 175.648 175.328 0.000 0.000 1.105 169 H CA -0.237 55.812 56.048 0.001 0.000 1.280 169 H CB 1.548 31.311 29.762 0.001 0.000 1.450 169 H HN 0.179 nan 8.280 nan 0.000 0.492 170 K N 1.739 122.189 120.400 0.084 0.000 2.205 170 K HA 0.690 5.011 4.320 0.001 0.000 0.279 170 K C -1.145 175.489 176.600 0.057 0.000 1.027 170 K CA -0.472 55.846 56.287 0.051 0.000 0.932 170 K CB 0.658 33.171 32.500 0.022 0.000 1.032 170 K HN 0.735 nan 8.250 nan 0.000 0.466 171 A N 4.401 127.246 122.820 0.041 0.000 2.539 171 A HA 0.782 5.102 4.320 0.001 0.000 0.296 171 A C -1.365 176.234 177.584 0.026 0.000 1.073 171 A CA -0.800 51.257 52.037 0.033 0.000 0.700 171 A CB 0.940 19.958 19.000 0.031 0.000 1.296 171 A HN 0.630 nan 8.150 nan 0.000 0.405 172 I N 1.492 122.077 120.570 0.025 0.000 2.529 172 I HA 0.622 4.793 4.170 0.001 0.000 0.284 172 I C 0.371 176.506 176.117 0.029 0.000 1.088 172 I CA -0.114 61.202 61.300 0.026 0.000 1.062 172 I CB 1.950 39.965 38.000 0.025 0.000 1.218 172 I HN 1.016 nan 8.210 nan 0.000 0.442 173 G N 3.281 112.101 108.800 0.034 0.000 2.500 173 G HA2 0.329 4.290 3.960 0.001 0.000 0.299 173 G HA3 0.329 4.290 3.960 0.001 0.000 0.299 173 G C -1.187 173.745 174.900 0.053 0.000 1.242 173 G CA -0.404 44.720 45.100 0.040 0.000 0.859 173 G HN 0.256 nan 8.290 nan 0.000 0.481 174 T N 0.587 115.175 114.554 0.056 0.000 2.814 174 T HA 0.501 4.852 4.350 0.001 0.000 0.297 174 T C -0.312 174.430 174.700 0.071 0.000 0.956 174 T CA 0.121 62.266 62.100 0.075 0.000 1.123 174 T CB 1.178 70.086 68.868 0.068 0.000 0.902 174 T HN 0.519 nan 8.240 nan 0.000 0.528 175 V N 5.464 125.439 119.914 0.101 0.000 2.483 175 V HA 0.411 4.531 4.120 0.001 0.000 0.297 175 V C -0.190 175.981 176.094 0.130 0.000 1.027 175 V CA -0.887 61.458 62.300 0.074 0.000 0.855 175 V CB 1.605 33.439 31.823 0.019 0.000 0.995 175 V HN 0.724 nan 8.190 nan 0.000 0.424 176 L N 5.162 126.437 121.223 0.085 0.000 2.307 176 L HA 0.680 5.020 4.340 0.001 0.000 0.282 176 L C -0.609 176.296 176.870 0.057 0.000 1.051 176 L CA -0.768 54.129 54.840 0.094 0.000 0.804 176 L CB 1.747 43.839 42.059 0.055 0.000 1.197 176 L HN 0.327 nan 8.230 nan 0.000 0.431 177 V N 2.148 122.104 119.914 0.069 0.000 2.444 177 V HA 0.910 5.031 4.120 0.001 0.000 0.294 177 V C 0.345 176.415 176.094 -0.041 0.000 1.022 177 V CA -0.230 62.069 62.300 -0.002 0.000 0.850 177 V CB 1.296 33.112 31.823 -0.012 0.000 0.992 177 V HN 1.018 nan 8.190 nan 0.000 0.426 178 G N 5.035 113.808 108.800 -0.045 0.000 2.428 178 G HA2 0.475 4.436 3.960 0.001 0.000 0.304 178 G HA3 0.475 4.436 3.960 0.001 0.000 0.304 178 G C -3.110 171.768 174.900 -0.037 0.000 1.303 178 G CA -0.582 44.489 45.100 -0.049 0.000 0.825 178 G HN 0.382 nan 8.290 nan 0.000 0.484 179 P HA 0.166 nan 4.420 nan 0.000 0.231 179 P C 0.173 177.461 177.300 -0.020 0.000 1.756 179 P CA 0.425 63.511 63.100 -0.023 0.000 0.990 179 P CB -0.209 31.481 31.700 -0.017 0.000 1.973 180 T N 1.376 115.916 114.554 -0.023 0.000 2.889 180 T HA 0.310 4.661 4.350 0.001 0.000 0.291 180 T C -1.245 173.441 174.700 -0.022 0.000 0.995 180 T CA -1.833 60.253 62.100 -0.024 0.000 1.092 180 T CB 0.615 69.467 68.868 -0.025 0.000 0.954 180 T HN -0.028 nan 8.240 nan 0.000 0.506 181 P HA 0.015 nan 4.420 nan 0.000 0.216 181 P C -0.029 177.260 177.300 -0.018 0.000 1.150 181 P CA 0.849 63.937 63.100 -0.019 0.000 0.843 181 P CB 0.004 31.692 31.700 -0.020 0.000 0.787 182 V N -5.802 114.100 119.914 -0.020 0.000 3.178 182 V HA 0.486 4.607 4.120 0.001 0.000 0.302 182 V C -1.201 174.880 176.094 -0.021 0.000 1.262 182 V CA -1.419 60.869 62.300 -0.019 0.000 1.030 182 V CB 1.877 33.689 31.823 -0.017 0.000 1.074 182 V HN -0.262 nan 8.190 nan 0.000 0.438 183 N N 2.494 121.182 118.700 -0.020 0.000 2.475 183 N HA 0.534 5.275 4.740 0.001 0.000 0.267 183 N C -0.472 175.026 175.510 -0.020 0.000 1.169 183 N CA 0.252 53.289 53.050 -0.021 0.000 0.947 183 N CB 0.985 39.459 38.487 -0.021 0.000 1.061 183 N HN 0.934 nan 8.380 nan 0.000 0.466 184 I N -0.701 119.857 120.570 -0.020 0.000 2.498 184 I HA 0.490 4.660 4.170 0.001 0.000 0.290 184 I C -0.828 175.279 176.117 -0.016 0.000 1.032 184 I CA -0.808 60.480 61.300 -0.019 0.000 1.073 184 I CB 1.491 39.477 38.000 -0.023 0.000 1.251 184 I HN 0.116 nan 8.210 nan 0.000 0.426 185 I N 5.486 126.047 120.570 -0.015 0.000 2.304 185 I HA 0.538 4.709 4.170 0.001 0.000 0.291 185 I C 0.960 177.069 176.117 -0.014 0.000 1.018 185 I CA -0.014 61.279 61.300 -0.012 0.000 1.260 185 I CB 0.429 38.422 38.000 -0.011 0.000 1.390 185 I HN 0.927 nan 8.210 nan 0.000 0.475 186 G N 5.757 114.551 108.800 -0.010 0.000 2.537 186 G HA2 0.358 4.319 3.960 0.001 0.000 0.297 186 G HA3 0.358 4.319 3.960 0.001 0.000 0.297 186 G C 0.892 175.787 174.900 -0.008 0.000 1.310 186 G CA -0.515 44.579 45.100 -0.011 0.000 1.027 186 G HN 0.577 nan 8.290 nan 0.000 0.505 187 R N 0.124 120.619 120.500 -0.008 0.000 2.152 187 R HA -0.134 4.207 4.340 0.001 0.000 0.232 187 R C 2.398 178.698 176.300 -0.001 0.000 1.117 187 R CA 1.410 57.506 56.100 -0.006 0.000 0.981 187 R CB -0.165 30.132 30.300 -0.005 0.000 0.870 187 R HN 0.706 nan 8.270 nan 0.000 0.451 188 N N 1.217 119.919 118.700 0.003 0.000 2.205 188 N HA -0.193 4.548 4.740 0.001 0.000 0.186 188 N C 1.492 177.007 175.510 0.009 0.000 1.015 188 N CA 1.481 54.537 53.050 0.009 0.000 0.862 188 N CB -0.225 38.271 38.487 0.015 0.000 0.986 188 N HN 0.306 nan 8.380 nan 0.000 0.429 189 L N -0.369 120.857 121.223 0.006 0.000 2.470 189 L HA 0.237 4.578 4.340 0.001 0.000 0.219 189 L C 2.382 179.251 176.870 -0.003 0.000 1.071 189 L CA -0.032 54.811 54.840 0.006 0.000 0.850 189 L CB -0.107 41.956 42.059 0.008 0.000 1.040 189 L HN -0.022 nan 8.230 nan 0.000 0.475 190 L N 0.322 121.539 121.223 -0.010 0.000 2.083 190 L HA -0.178 4.162 4.340 0.001 0.000 0.209 190 L C 2.827 179.684 176.870 -0.022 0.000 1.083 190 L CA 1.978 56.805 54.840 -0.022 0.000 0.752 190 L CB -0.885 41.160 42.059 -0.022 0.000 0.899 190 L HN 0.441 nan 8.230 nan 0.000 0.433 191 T N -3.511 111.036 114.554 -0.011 0.000 2.821 191 T HA -0.213 4.137 4.350 0.001 0.000 0.267 191 T C 1.765 176.463 174.700 -0.004 0.000 1.046 191 T CA 0.915 63.010 62.100 -0.007 0.000 1.139 191 T CB -0.280 68.587 68.868 -0.001 0.000 0.871 191 T HN 0.368 nan 8.240 nan 0.000 0.454 192 Q N 1.032 120.833 119.800 0.002 0.000 2.124 192 Q HA 0.031 4.372 4.340 0.001 0.000 0.202 192 Q C 2.404 178.414 176.000 0.016 0.000 0.977 192 Q CA 1.528 57.339 55.803 0.012 0.000 0.850 192 Q CB -0.472 28.278 28.738 0.018 0.000 0.901 192 Q HN 0.852 nan 8.270 nan 0.000 0.429 193 I N -3.689 116.879 120.570 -0.003 0.000 3.684 193 I HA 0.315 4.486 4.170 0.001 0.000 0.304 193 I C 0.836 176.913 176.117 -0.067 0.000 1.278 193 I CA 0.566 61.852 61.300 -0.024 0.000 1.272 193 I CB -0.164 37.787 38.000 -0.082 0.000 1.029 193 I HN 0.154 nan 8.210 nan 0.000 0.458 194 G N 1.737 110.515 108.800 -0.037 0.000 2.176 194 G HA2 -0.217 3.744 3.960 0.001 0.000 0.252 194 G HA3 -0.217 3.744 3.960 0.001 0.000 0.252 194 G C 0.322 175.190 174.900 -0.053 0.000 1.024 194 G CA 0.065 45.144 45.100 -0.035 0.000 0.755 194 G HN 0.955 nan 8.290 nan 0.000 0.507 195 A N 0.112 122.895 122.820 -0.062 0.000 2.401 195 A HA 0.836 5.157 4.320 0.001 0.000 0.259 195 A C 0.776 178.341 177.584 -0.032 0.000 1.103 195 A CA 1.048 53.050 52.037 -0.058 0.000 0.789 195 A CB 0.573 19.535 19.000 -0.064 0.000 1.035 195 A HN 1.881 nan 8.150 nan 0.000 0.491 196 T N 0.121 114.660 114.554 -0.025 0.000 2.896 196 T HA 0.654 5.005 4.350 0.001 0.000 0.297 196 T C -0.542 174.160 174.700 0.003 0.000 1.108 196 T CA -0.722 61.372 62.100 -0.010 0.000 1.004 196 T CB 0.832 69.692 68.868 -0.013 0.000 1.159 196 T HN 0.437 nan 8.240 nan 0.000 0.499 197 L N 2.209 123.447 121.223 0.026 0.000 2.334 197 L HA 0.566 4.907 4.340 0.001 0.000 0.277 197 L C 0.106 177.027 176.870 0.084 0.000 1.075 197 L CA -0.811 54.069 54.840 0.066 0.000 0.804 197 L CB 0.909 43.029 42.059 0.101 0.000 1.174 197 L HN 0.693 nan 8.230 nan 0.000 0.438 198 N N 3.343 122.111 118.700 0.113 0.000 2.235 198 N HA 0.663 5.404 4.740 0.001 0.000 0.293 198 N C -1.240 174.381 175.510 0.185 0.000 1.083 198 N CA -0.327 52.755 53.050 0.053 0.000 0.801 198 N CB 2.962 41.449 38.487 -0.002 0.000 1.559 198 N HN 0.426 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.936 119.950 -0.023 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 199 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574