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 1oqj_1_A DATA FIRST_RESID 90 DATA SEQUENCE DMEIAYPITC GESKAILLWK KFVCPGINVK CVKFNDQLIS PKHFVHLAGK DATA SEQUENCE STLKDWKRAI RLGGIMLRKM MDSGQIDFYQ HDKVCSNTCR 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 90 D HA 0.000 nan 4.640 nan 0.000 0.175 90 D C 0.000 176.300 176.300 -0.001 0.000 2.045 90 D CA 0.000 54.003 54.000 0.005 0.000 0.868 90 D CB 0.000 nan 40.800 nan 0.000 0.688 91 M N 0.332 119.931 119.600 -0.001 0.000 2.578 91 M HA 0.607 5.070 4.480 -0.028 0.000 0.321 91 M C -1.050 175.244 176.300 -0.010 0.000 1.182 91 M CA -0.555 54.739 55.300 -0.010 0.000 0.965 91 M CB 2.187 34.777 32.600 -0.017 0.000 1.694 91 M HN 0.485 nan 8.290 nan 0.000 0.461 92 E N 2.769 122.958 120.200 -0.018 0.000 1.963 92 E HA 0.246 4.579 4.350 -0.028 0.000 0.274 92 E C -0.855 175.733 176.600 -0.021 0.000 1.061 92 E CA -0.332 56.059 56.400 -0.016 0.000 0.847 92 E CB 0.141 29.831 29.700 -0.017 0.000 1.083 92 E HN 0.356 nan 8.360 nan 0.000 0.402 93 I N 3.349 123.921 120.570 0.003 0.000 2.741 93 I HA 0.192 4.345 4.170 -0.028 0.000 0.288 93 I C 0.584 176.692 176.117 -0.015 0.000 1.192 93 I CA 0.411 61.700 61.300 -0.018 0.000 1.426 93 I CB -0.573 37.487 38.000 0.101 0.000 1.367 93 I HN 0.578 nan 8.210 nan 0.000 0.563 94 A N 6.963 129.664 122.820 -0.199 0.000 2.568 94 A HA 0.841 5.144 4.320 -0.028 0.000 0.291 94 A C -1.858 175.452 177.584 -0.457 0.000 1.159 94 A CA -0.517 51.426 52.037 -0.157 0.000 0.679 94 A CB 1.558 20.518 19.000 -0.066 0.000 1.285 94 A HN 0.499 nan 8.150 nan 0.000 0.428 95 Y N -0.299 119.984 120.300 -0.029 0.000 2.504 95 Y HA 0.539 5.076 4.550 -0.020 0.000 0.344 95 Y C -2.471 173.396 175.900 -0.054 0.000 1.023 95 Y CA -1.835 56.233 58.100 -0.054 0.000 1.020 95 Y CB 2.661 41.075 38.460 -0.076 0.000 1.282 95 Y HN 0.483 nan 8.280 nan 0.000 0.454 96 P HA 0.334 nan 4.420 nan 0.000 0.281 96 P C -0.814 176.521 177.300 0.058 0.000 1.252 96 P CA 0.134 63.267 63.100 0.055 0.000 0.778 96 P CB 1.218 32.945 31.700 0.045 0.000 0.895 97 I N 0.201 120.789 120.570 0.029 0.000 3.108 97 I HA 0.836 4.989 4.170 -0.028 0.000 0.312 97 I C -0.430 175.756 176.117 0.115 0.000 1.095 97 I CA -0.962 60.367 61.300 0.048 0.000 1.000 97 I CB 2.583 40.592 38.000 0.015 0.000 1.229 97 I HN 0.325 nan 8.210 nan 0.000 0.454 98 T N -0.313 114.350 114.554 0.180 0.000 2.864 98 T HA 0.636 4.969 4.350 -0.028 0.000 0.299 98 T C -1.275 173.562 174.700 0.228 0.000 1.166 98 T CA -0.797 61.447 62.100 0.239 0.000 1.007 98 T CB 1.502 70.446 68.868 0.127 0.000 1.219 98 T HN 1.019 nan 8.240 nan 0.000 0.506 99 C N 1.436 120.790 119.300 0.089 0.000 2.817 99 C HA 0.749 5.192 4.460 -0.028 0.000 0.385 99 C C 1.272 176.177 174.990 -0.142 0.000 1.050 99 C CA 1.171 60.113 59.018 -0.128 0.000 1.245 99 C CB -0.033 27.389 27.740 -0.531 0.000 1.706 99 C HN 1.979 nan 8.230 nan 0.000 0.488 100 G N 5.395 114.147 108.800 -0.081 0.000 2.591 100 G HA2 -0.245 3.698 3.960 -0.028 0.000 0.298 100 G HA3 -0.245 3.698 3.960 -0.028 0.000 0.298 100 G C 0.345 175.234 174.900 -0.018 0.000 1.195 100 G CA 0.813 45.877 45.100 -0.060 0.000 0.989 100 G HN 0.888 nan 8.290 nan 0.000 0.551 101 E N 0.688 120.883 120.200 -0.007 0.000 2.499 101 E HA 0.388 4.721 4.350 -0.028 0.000 0.199 101 E C 0.020 176.666 176.600 0.077 0.000 1.016 101 E CA 0.175 56.594 56.400 0.032 0.000 0.933 101 E CB 0.591 30.307 29.700 0.027 0.000 1.050 101 E HN 0.251 nan 8.360 nan 0.000 0.462 102 S N 1.113 116.862 115.700 0.082 0.000 2.525 102 S HA 0.361 4.815 4.470 -0.028 0.000 0.290 102 S C -0.145 174.649 174.600 0.323 0.000 1.152 102 S CA -0.620 57.708 58.200 0.213 0.000 1.072 102 S CB 1.468 64.738 63.200 0.116 0.000 1.027 102 S HN 0.054 nan 8.310 nan 0.000 0.500 103 K N 1.253 121.891 120.400 0.398 0.000 2.259 103 K HA 0.834 5.137 4.320 -0.028 0.000 0.252 103 K C -0.513 176.279 176.600 0.320 0.000 0.936 103 K CA -0.635 55.837 56.287 0.307 0.000 0.810 103 K CB 1.971 34.584 32.500 0.189 0.000 1.143 103 K HN 0.670 nan 8.250 nan 0.000 0.427 104 A N 2.441 125.302 122.820 0.069 0.000 2.568 104 A HA 0.727 5.030 4.320 -0.028 0.000 0.291 104 A C -1.558 175.951 177.584 -0.124 0.000 1.159 104 A CA -0.786 51.181 52.037 -0.117 0.000 0.679 104 A CB 1.023 19.526 19.000 -0.828 0.000 1.285 104 A HN 0.623 nan 8.150 nan 0.000 0.428 105 I N 0.616 121.107 120.570 -0.132 0.000 2.466 105 I HA 0.364 4.517 4.170 -0.028 0.000 0.289 105 I C -1.135 174.926 176.117 -0.092 0.000 1.026 105 I CA -0.649 60.606 61.300 -0.075 0.000 1.078 105 I CB 1.825 39.805 38.000 -0.033 0.000 1.249 105 I HN 0.539 nan 8.210 nan 0.000 0.429 106 L N 7.764 128.954 121.223 -0.055 0.000 2.260 106 L HA 0.412 4.735 4.340 -0.028 0.000 0.289 106 L C -0.634 176.261 176.870 0.043 0.000 1.057 106 L CA 0.025 54.837 54.840 -0.047 0.000 0.811 106 L CB 0.609 42.612 42.059 -0.093 0.000 1.184 106 L HN 0.444 nan 8.230 nan 0.000 0.429 107 L N 6.110 127.359 121.223 0.043 0.000 2.363 107 L HA 0.055 4.378 4.340 -0.028 0.000 0.286 107 L C 0.564 177.530 176.870 0.160 0.000 1.106 107 L CA -0.243 54.642 54.840 0.076 0.000 0.859 107 L CB 0.357 42.435 42.059 0.031 0.000 1.223 107 L HN 0.869 nan 8.230 nan 0.000 0.446 108 W N 4.334 125.663 121.300 0.048 0.000 2.318 108 W HA -0.208 4.431 4.660 -0.034 0.000 0.313 108 W C 2.007 178.594 176.519 0.113 0.000 1.221 108 W CA 1.412 58.844 57.345 0.146 0.000 1.266 108 W CB 0.156 29.733 29.460 0.195 0.000 1.150 108 W HN 0.439 nan 8.180 nan 0.000 0.496 109 K N -0.337 119.871 120.400 -0.319 0.000 2.283 109 K HA -0.138 4.165 4.320 -0.028 0.000 0.202 109 K C 1.615 178.005 176.600 -0.350 0.000 1.048 109 K CA 1.112 56.887 56.287 -0.853 0.000 0.948 109 K CB -0.137 31.830 32.500 -0.888 0.000 0.742 109 K HN -0.051 nan 8.250 nan 0.000 0.458 110 K N -0.001 120.334 120.400 -0.107 0.000 2.400 110 K HA 0.014 4.317 4.320 -0.028 0.000 0.194 110 K C 0.192 176.859 176.600 0.112 0.000 1.033 110 K CA 0.131 56.419 56.287 0.002 0.000 1.021 110 K CB 0.020 32.531 32.500 0.018 0.000 0.808 110 K HN -0.031 nan 8.250 nan 0.000 0.505 111 F N 1.853 121.779 119.950 -0.039 0.000 2.679 111 F HA 0.149 4.654 4.527 -0.036 0.000 0.351 111 F C -0.517 175.377 175.800 0.156 0.000 1.279 111 F CA -1.098 56.962 58.000 0.099 0.000 1.227 111 F CB -0.343 38.755 39.000 0.164 0.000 1.623 111 F HN -0.354 nan 8.300 nan 0.000 0.666 112 V N 4.639 124.511 119.914 -0.071 0.000 2.472 112 V HA 0.166 4.269 4.120 -0.028 0.000 0.290 112 V C 0.380 176.019 176.094 -0.759 0.000 1.037 112 V CA -1.223 60.905 62.300 -0.286 0.000 0.908 112 V CB 1.301 33.025 31.823 -0.164 0.000 0.985 112 V HN 0.718 nan 8.190 nan 0.000 0.454 113 C N 7.804 126.398 119.300 -1.178 0.000 2.634 113 C HA 0.166 4.609 4.460 -0.028 0.000 0.417 113 C C -0.408 174.137 174.990 -0.742 0.000 1.334 113 C CA -0.551 57.483 59.018 -1.641 0.000 1.829 113 C CB 0.141 27.262 27.740 -1.032 0.000 2.665 113 C HN 0.870 nan 8.230 nan 0.000 0.614 114 P HA 0.207 nan 4.420 nan 0.000 0.257 114 P C 1.033 178.131 177.300 -0.336 0.000 1.325 114 P CA 1.281 64.057 63.100 -0.540 0.000 0.850 114 P CB -0.126 31.489 31.700 -0.142 0.000 1.324 115 G N 1.725 110.233 108.800 -0.488 0.000 2.623 115 G HA2 -0.449 3.494 3.960 -0.028 0.000 0.241 115 G HA3 -0.449 3.494 3.960 -0.028 0.000 0.241 115 G C 0.991 175.645 174.900 -0.411 0.000 1.114 115 G CA 0.512 45.505 45.100 -0.178 0.000 0.682 115 G HN 0.422 nan 8.290 nan 0.000 0.524 116 I N 0.919 121.172 120.570 -0.529 0.000 2.113 116 I HA -0.215 3.938 4.170 -0.028 0.000 0.242 116 I C 1.556 177.376 176.117 -0.494 0.000 1.057 116 I CA 2.424 63.257 61.300 -0.778 0.000 1.314 116 I CB -0.108 37.661 38.000 -0.386 0.000 1.022 116 I HN 0.344 nan 8.210 nan 0.000 0.408 117 N N 0.331 118.841 118.700 -0.317 0.000 2.273 117 N HA 0.177 4.901 4.740 -0.028 0.000 0.231 117 N C -0.789 174.596 175.510 -0.209 0.000 1.134 117 N CA 0.023 52.911 53.050 -0.270 0.000 0.856 117 N CB 1.051 39.417 38.487 -0.201 0.000 1.068 117 N HN 0.085 nan 8.380 nan 0.000 0.510 118 V N 1.424 121.221 119.914 -0.195 0.000 2.407 118 V HA 0.177 4.280 4.120 -0.028 0.000 0.278 118 V C 0.620 176.666 176.094 -0.079 0.000 1.037 118 V CA -0.760 61.468 62.300 -0.120 0.000 0.900 118 V CB 1.545 33.307 31.823 -0.102 0.000 0.983 118 V HN -0.035 nan 8.190 nan 0.000 0.459 119 K N 3.887 124.257 120.400 -0.051 0.000 2.228 119 K HA 0.207 4.510 4.320 -0.028 0.000 0.284 119 K C 0.450 177.054 176.600 0.006 0.000 1.088 119 K CA -0.053 56.222 56.287 -0.019 0.000 0.941 119 K CB -0.060 32.437 32.500 -0.005 0.000 1.158 119 K HN 0.985 nan 8.250 nan 0.000 0.438 120 C N -0.524 118.788 119.300 0.021 0.000 3.865 120 C HA 0.295 4.739 4.460 -0.028 0.000 0.297 120 C C 0.050 175.046 174.990 0.011 0.000 1.758 120 C CA -0.713 58.334 59.018 0.048 0.000 1.778 120 C CB -0.695 27.132 27.740 0.145 0.000 3.158 120 C HN 0.288 nan 8.230 nan 0.000 0.598 121 V N 2.334 122.235 119.914 -0.022 0.000 2.409 121 V HA 0.402 4.505 4.120 -0.028 0.000 0.291 121 V C -0.261 175.801 176.094 -0.053 0.000 1.020 121 V CA -0.172 62.071 62.300 -0.096 0.000 0.848 121 V CB 1.721 33.427 31.823 -0.195 0.000 0.990 121 V HN 0.398 nan 8.190 nan 0.000 0.430 122 K N 4.585 124.953 120.400 -0.052 0.000 2.262 122 K HA 0.481 4.784 4.320 -0.028 0.000 0.282 122 K C -1.619 175.025 176.600 0.073 0.000 1.066 122 K CA -0.368 55.926 56.287 0.012 0.000 0.901 122 K CB 0.595 33.095 32.500 -0.000 0.000 1.089 122 K HN 0.495 nan 8.250 nan 0.000 0.476 123 F N 5.630 125.536 119.950 -0.073 0.000 2.579 123 F HA 0.309 4.821 4.527 -0.024 0.000 0.325 123 F C -0.618 175.192 175.800 0.017 0.000 1.162 123 F CA -0.917 57.062 58.000 -0.035 0.000 0.946 123 F CB 0.877 39.888 39.000 0.018 0.000 1.211 123 F HN 0.726 nan 8.300 nan 0.000 0.447 124 N N 4.472 122.974 118.700 -0.330 0.000 2.740 124 N HA -0.255 4.468 4.740 -0.028 0.000 0.248 124 N C 0.066 175.499 175.510 -0.128 0.000 1.062 124 N CA 1.543 54.409 53.050 -0.307 0.000 0.704 124 N CB -1.015 37.185 38.487 -0.478 0.000 0.968 124 N HN 0.889 nan 8.380 nan 0.000 0.547 125 D N -1.085 119.277 120.400 -0.063 0.000 3.012 125 D HA -0.222 4.402 4.640 -0.028 0.000 0.222 125 D C -0.111 176.187 176.300 -0.005 0.000 1.167 125 D CA 1.728 55.712 54.000 -0.028 0.000 0.854 125 D CB -0.710 40.070 40.800 -0.034 0.000 1.107 125 D HN 0.805 nan 8.370 nan 0.000 0.421 126 Q N -0.069 119.742 119.800 0.019 0.000 2.353 126 Q HA 0.509 4.832 4.340 -0.028 0.000 0.268 126 Q C -1.190 174.853 176.000 0.072 0.000 1.045 126 Q CA -1.062 54.769 55.803 0.046 0.000 0.811 126 Q CB 1.362 30.138 28.738 0.063 0.000 1.305 126 Q HN 0.194 nan 8.270 nan 0.000 0.447 127 L N 6.384 127.641 121.223 0.056 0.000 2.278 127 L HA 0.464 4.787 4.340 -0.028 0.000 0.287 127 L C -0.791 176.123 176.870 0.074 0.000 1.072 127 L CA 0.052 54.922 54.840 0.051 0.000 0.819 127 L CB 0.527 42.604 42.059 0.029 0.000 1.176 127 L HN 0.633 nan 8.230 nan 0.000 0.435 128 I N 0.929 121.552 120.570 0.089 0.000 3.206 128 I HA 0.754 4.908 4.170 -0.028 0.000 0.313 128 I C -0.141 176.005 176.117 0.047 0.000 1.103 128 I CA -0.803 60.569 61.300 0.119 0.000 0.985 128 I CB 2.096 40.233 38.000 0.229 0.000 1.240 128 I HN 0.556 nan 8.210 nan 0.000 0.464 129 S N 0.809 116.504 115.700 -0.008 0.000 2.652 129 S HA 0.494 4.947 4.470 -0.028 0.000 0.270 129 S C -2.087 172.473 174.600 -0.068 0.000 1.243 129 S CA -1.048 57.078 58.200 -0.123 0.000 0.999 129 S CB 1.185 64.194 63.200 -0.319 0.000 0.973 129 S HN 0.571 nan 8.310 nan 0.000 0.544 130 P HA -0.070 nan 4.420 nan 0.000 0.216 130 P C 1.394 178.677 177.300 -0.028 0.000 1.150 130 P CA 1.119 64.183 63.100 -0.061 0.000 0.837 130 P CB 0.080 31.550 31.700 -0.382 0.000 0.786 131 K N -0.839 119.437 120.400 -0.207 0.000 2.057 131 K HA -0.200 4.103 4.320 -0.028 0.000 0.207 131 K C 1.963 178.633 176.600 0.117 0.000 1.049 131 K CA 1.526 57.764 56.287 -0.082 0.000 0.931 131 K CB -0.417 31.971 32.500 -0.186 0.000 0.714 131 K HN 0.281 nan 8.250 nan 0.000 0.440 132 H N -1.482 117.611 119.070 0.039 0.000 2.363 132 H HA -0.111 4.428 4.556 -0.028 0.000 0.301 132 H C 1.958 177.362 175.328 0.127 0.000 1.074 132 H CA 0.985 57.087 56.048 0.090 0.000 1.354 132 H CB -0.017 29.792 29.762 0.079 0.000 1.397 132 H HN 0.202 nan 8.280 nan 0.000 0.516 133 F N 1.530 121.514 119.950 0.058 0.000 2.095 133 F HA -0.218 4.290 4.527 -0.031 0.000 0.298 133 F C 2.138 177.868 175.800 -0.116 0.000 1.104 133 F CA 0.987 58.899 58.000 -0.146 0.000 1.232 133 F CB -0.778 38.109 39.000 -0.189 0.000 0.987 133 F HN -0.139 nan 8.300 nan 0.000 0.475 134 V N 0.071 119.884 119.914 -0.169 0.000 2.392 134 V HA -0.341 3.763 4.120 -0.028 0.000 0.249 134 V C 2.395 178.399 176.094 -0.150 0.000 1.059 134 V CA 2.400 64.562 62.300 -0.231 0.000 1.051 134 V CB -1.094 30.747 31.823 0.029 0.000 0.658 134 V HN 0.514 nan 8.190 nan 0.000 0.455 135 H N -0.057 118.972 119.070 -0.068 0.000 2.326 135 H HA -0.084 4.454 4.556 -0.029 0.000 0.301 135 H C 2.045 177.334 175.328 -0.063 0.000 1.081 135 H CA 1.849 57.878 56.048 -0.032 0.000 1.334 135 H CB -0.186 29.595 29.762 0.031 0.000 1.385 135 H HN 0.321 nan 8.280 nan 0.000 0.504 136 L N -0.365 120.837 121.223 -0.035 0.000 2.191 136 L HA -0.083 4.241 4.340 -0.028 0.000 0.212 136 L C 2.502 179.286 176.870 -0.145 0.000 1.103 136 L CA 0.874 55.695 54.840 -0.032 0.000 0.769 136 L CB -0.446 41.700 42.059 0.146 0.000 0.908 136 L HN 0.400 nan 8.230 nan 0.000 0.438 137 A N -0.457 122.164 122.820 -0.332 0.000 2.208 137 A HA 0.257 4.560 4.320 -0.028 0.000 0.209 137 A C 1.725 179.167 177.584 -0.237 0.000 1.161 137 A CA 0.771 52.597 52.037 -0.351 0.000 0.782 137 A CB -0.373 18.225 19.000 -0.670 0.000 0.816 137 A HN 0.512 nan 8.150 nan 0.000 0.477 138 G N -0.820 107.831 108.800 -0.248 0.000 2.137 138 G HA2 -0.196 3.747 3.960 -0.028 0.000 0.237 138 G HA3 -0.196 3.747 3.960 -0.028 0.000 0.237 138 G C 0.403 175.207 174.900 -0.160 0.000 1.002 138 G CA 0.443 45.416 45.100 -0.211 0.000 0.702 138 G HN 0.326 nan 8.290 nan 0.000 0.515 139 K N 0.268 120.576 120.400 -0.152 0.000 2.537 139 K HA 0.365 4.669 4.320 -0.028 0.000 0.206 139 K C 1.724 178.308 176.600 -0.026 0.000 1.041 139 K CA 0.361 56.598 56.287 -0.083 0.000 1.090 139 K CB 0.513 32.962 32.500 -0.085 0.000 0.833 139 K HN 0.221 nan 8.250 nan 0.000 0.493 140 S N 0.861 116.553 115.700 -0.013 0.000 2.419 140 S HA -0.106 4.348 4.470 -0.028 0.000 0.233 140 S C 1.839 176.480 174.600 0.069 0.000 1.016 140 S CA 1.798 60.047 58.200 0.083 0.000 0.974 140 S CB -0.149 63.179 63.200 0.215 0.000 0.786 140 S HN 0.560 nan 8.310 nan 0.000 0.492 141 T N 0.055 114.629 114.554 0.032 0.000 3.098 141 T HA 0.055 4.388 4.350 -0.028 0.000 0.266 141 T C 1.472 176.188 174.700 0.028 0.000 1.145 141 T CA 0.462 62.580 62.100 0.030 0.000 1.092 141 T CB -0.275 68.600 68.868 0.012 0.000 0.908 141 T HN 0.235 nan 8.240 nan 0.000 0.526 142 L N 0.602 121.843 121.223 0.029 0.000 2.341 142 L HA 0.350 4.673 4.340 -0.028 0.000 0.214 142 L C 0.967 177.861 176.870 0.040 0.000 1.115 142 L CA 0.954 55.809 54.840 0.025 0.000 0.820 142 L CB -0.523 41.546 42.059 0.016 0.000 0.944 142 L HN 0.202 nan 8.230 nan 0.000 0.452 143 K N 0.740 121.180 120.400 0.066 0.000 3.077 143 K HA -0.231 4.072 4.320 -0.028 0.000 0.264 143 K C -0.423 176.228 176.600 0.086 0.000 1.008 143 K CA 0.928 57.266 56.287 0.085 0.000 0.740 143 K CB -1.575 30.963 32.500 0.064 0.000 1.273 143 K HN 0.451 nan 8.250 nan 0.000 0.477 144 D N -0.036 120.418 120.400 0.091 0.000 2.634 144 D HA 0.020 4.644 4.640 -0.028 0.000 0.236 144 D C 0.954 177.274 176.300 0.033 0.000 1.323 144 D CA -0.519 53.497 54.000 0.027 0.000 0.884 144 D CB -0.007 40.776 40.800 -0.030 0.000 1.496 144 D HN 0.313 nan 8.370 nan 0.000 0.525 145 W N 3.247 124.579 121.300 0.053 0.000 2.350 145 W HA -0.113 4.554 4.660 0.011 0.000 0.289 145 W C 0.695 177.258 176.519 0.073 0.000 1.215 145 W CA 0.521 57.905 57.345 0.064 0.000 1.236 145 W CB -0.588 28.928 29.460 0.094 0.000 1.130 145 W HN 0.167 nan 8.180 nan 0.000 0.541 146 K N 0.551 120.479 120.400 -0.787 0.000 2.283 146 K HA -0.061 4.243 4.320 -0.028 0.000 0.202 146 K C 2.265 178.696 176.600 -0.281 0.000 1.048 146 K CA 1.263 57.111 56.287 -0.732 0.000 0.948 146 K CB -0.169 31.794 32.500 -0.894 0.000 0.742 146 K HN 0.169 nan 8.250 nan 0.000 0.458 147 R N -0.354 120.037 120.500 -0.182 0.000 2.237 147 R HA 0.159 4.482 4.340 -0.028 0.000 0.195 147 R C 2.078 178.354 176.300 -0.039 0.000 0.956 147 R CA 0.484 56.527 56.100 -0.096 0.000 1.029 147 R CB 0.240 30.491 30.300 -0.081 0.000 0.972 147 R HN 0.084 nan 8.270 nan 0.000 0.493 148 A N 1.338 124.156 122.820 -0.004 0.000 1.930 148 A HA 0.075 4.378 4.320 -0.028 0.000 0.215 148 A C 1.154 178.755 177.584 0.028 0.000 1.176 148 A CA 0.543 52.589 52.037 0.014 0.000 0.632 148 A CB -0.018 19.005 19.000 0.038 0.000 0.819 148 A HN 0.063 nan 8.150 nan 0.000 0.445 149 I N 0.491 121.114 120.570 0.088 0.000 2.428 149 I HA 0.263 4.416 4.170 -0.028 0.000 0.289 149 I C 0.261 176.419 176.117 0.069 0.000 1.019 149 I CA -0.151 61.232 61.300 0.138 0.000 1.351 149 I CB 0.928 39.087 38.000 0.266 0.000 1.412 149 I HN 0.232 nan 8.210 nan 0.000 0.513 150 R N 5.608 126.150 120.500 0.069 0.000 2.803 150 R HA 0.715 5.039 4.340 -0.028 0.000 0.276 150 R C -1.273 175.041 176.300 0.024 0.000 0.978 150 R CA -0.964 55.152 56.100 0.026 0.000 0.939 150 R CB 2.554 32.865 30.300 0.019 0.000 1.179 150 R HN 0.495 nan 8.270 nan 0.000 0.472 151 L N 0.998 122.213 121.223 -0.013 0.000 2.406 151 L HA 0.396 4.720 4.340 -0.028 0.000 0.270 151 L C 0.323 177.181 176.870 -0.020 0.000 0.982 151 L CA 0.170 54.995 54.840 -0.025 0.000 0.843 151 L CB 1.726 43.728 42.059 -0.095 0.000 1.225 151 L HN 0.939 nan 8.230 nan 0.000 0.412 152 G N 2.983 111.786 108.800 0.005 0.000 2.225 152 G HA2 -0.188 3.755 3.960 -0.028 0.000 0.267 152 G HA3 -0.188 3.755 3.960 -0.028 0.000 0.267 152 G C 0.955 175.854 174.900 -0.002 0.000 1.024 152 G CA 0.509 45.612 45.100 0.004 0.000 0.784 152 G HN 1.734 nan 8.290 nan 0.000 0.507 153 G N -1.599 107.203 108.800 0.002 0.000 2.205 153 G HA2 -0.279 3.664 3.960 -0.028 0.000 0.261 153 G HA3 -0.279 3.664 3.960 -0.028 0.000 0.261 153 G C 0.441 175.334 174.900 -0.011 0.000 0.980 153 G CA 0.532 45.631 45.100 -0.001 0.000 0.632 153 G HN 1.331 nan 8.290 nan 0.000 0.533 154 I N 1.681 122.239 120.570 -0.021 0.000 2.385 154 I HA 0.372 4.525 4.170 -0.028 0.000 0.294 154 I C 1.267 177.361 176.117 -0.039 0.000 0.988 154 I CA -0.889 60.392 61.300 -0.033 0.000 1.265 154 I CB 1.302 39.276 38.000 -0.043 0.000 1.388 154 I HN 0.051 nan 8.210 nan 0.000 0.480 155 M N 5.188 124.762 119.600 -0.043 0.000 2.261 155 M HA -0.083 4.380 4.480 -0.028 0.000 0.350 155 M C 1.136 177.393 176.300 -0.072 0.000 1.343 155 M CA 0.015 55.283 55.300 -0.053 0.000 1.003 155 M CB 0.434 32.997 32.600 -0.061 0.000 1.848 155 M HN 0.549 nan 8.290 nan 0.000 0.456 156 L N 3.759 124.938 121.223 -0.073 0.000 2.081 156 L HA -0.218 4.105 4.340 -0.028 0.000 0.212 156 L C 2.409 179.206 176.870 -0.122 0.000 1.080 156 L CA 2.007 56.793 54.840 -0.091 0.000 0.754 156 L CB -0.698 41.329 42.059 -0.053 0.000 0.893 156 L HN 0.752 nan 8.230 nan 0.000 0.433 157 R N 0.209 120.613 120.500 -0.159 0.000 2.113 157 R HA -0.218 4.106 4.340 -0.028 0.000 0.244 157 R C 2.179 178.411 176.300 -0.113 0.000 1.142 157 R CA 2.121 58.119 56.100 -0.171 0.000 0.953 157 R CB -0.363 29.834 30.300 -0.171 0.000 0.860 157 R HN 0.433 nan 8.270 nan 0.000 0.438 158 K N -0.742 119.604 120.400 -0.090 0.000 2.097 158 K HA -0.048 4.255 4.320 -0.028 0.000 0.205 158 K C 2.011 178.570 176.600 -0.069 0.000 1.050 158 K CA 1.421 57.666 56.287 -0.069 0.000 0.938 158 K CB -0.079 32.386 32.500 -0.058 0.000 0.718 158 K HN 0.177 nan 8.250 nan 0.000 0.442 159 M N 0.248 119.797 119.600 -0.085 0.000 2.229 159 M HA -0.050 4.413 4.480 -0.028 0.000 0.264 159 M C 2.058 178.313 176.300 -0.075 0.000 1.063 159 M CA 1.593 56.834 55.300 -0.098 0.000 1.114 159 M CB -0.698 31.813 32.600 -0.148 0.000 1.387 159 M HN 0.199 nan 8.290 nan 0.000 0.420 160 M N -0.136 119.422 119.600 -0.070 0.000 2.123 160 M HA -0.165 4.298 4.480 -0.028 0.000 0.263 160 M C 1.503 177.788 176.300 -0.026 0.000 1.069 160 M CA 1.290 56.556 55.300 -0.056 0.000 1.133 160 M CB -0.497 32.016 32.600 -0.146 0.000 1.356 160 M HN 0.113 nan 8.290 nan 0.000 0.415 161 D N 0.269 120.647 120.400 -0.037 0.000 2.218 161 D HA -0.115 4.509 4.640 -0.028 0.000 0.204 161 D C 2.146 178.443 176.300 -0.004 0.000 0.976 161 D CA 1.731 55.723 54.000 -0.014 0.000 0.853 161 D CB -0.307 40.478 40.800 -0.026 0.000 0.939 161 D HN 0.380 nan 8.370 nan 0.000 0.481 162 S N -0.738 114.953 115.700 -0.015 0.000 2.481 162 S HA 0.077 4.530 4.470 -0.028 0.000 0.231 162 S C 1.880 176.483 174.600 0.006 0.000 0.996 162 S CA 1.202 59.395 58.200 -0.012 0.000 0.942 162 S CB 0.015 63.197 63.200 -0.029 0.000 0.768 162 S HN 0.334 nan 8.310 nan 0.000 0.520 163 G N 0.558 109.373 108.800 0.025 0.000 2.205 163 G HA2 -0.285 3.658 3.960 -0.028 0.000 0.261 163 G HA3 -0.285 3.658 3.960 -0.028 0.000 0.261 163 G C 0.948 175.884 174.900 0.060 0.000 0.980 163 G CA 0.481 45.618 45.100 0.062 0.000 0.632 163 G HN 0.479 nan 8.290 nan 0.000 0.533 164 Q N -0.352 119.451 119.800 0.005 0.000 2.187 164 Q HA 0.259 4.582 4.340 -0.028 0.000 0.199 164 Q C 1.738 177.682 176.000 -0.094 0.000 0.957 164 Q CA 1.095 56.873 55.803 -0.041 0.000 0.857 164 Q CB 0.345 29.038 28.738 -0.074 0.000 0.929 164 Q HN 0.745 nan 8.270 nan 0.000 0.453 165 I N 1.071 121.599 120.570 -0.071 0.000 2.948 165 I HA 0.178 4.331 4.170 -0.028 0.000 0.308 165 I C -0.586 175.648 176.117 0.195 0.000 1.478 165 I CA -0.498 60.758 61.300 -0.073 0.000 0.843 165 I CB 0.845 38.605 38.000 -0.399 0.000 2.100 165 I HN -0.163 nan 8.210 nan 0.000 0.625 166 D N 1.462 122.058 120.400 0.326 0.000 2.478 166 D HA 0.417 5.041 4.640 -0.028 0.000 0.263 166 D C 0.010 176.511 176.300 0.335 0.000 1.153 166 D CA -0.274 53.852 54.000 0.209 0.000 1.038 166 D CB 1.039 41.956 40.800 0.196 0.000 1.120 166 D HN -0.020 nan 8.370 nan 0.000 0.564 167 F N 0.791 120.718 119.950 -0.038 0.000 2.629 167 F HA -0.017 4.495 4.527 -0.024 0.000 0.369 167 F C 0.535 176.298 175.800 -0.063 0.000 1.125 167 F CA -0.261 57.531 58.000 -0.346 0.000 1.330 167 F CB 0.155 38.703 39.000 -0.755 0.000 1.071 167 F HN 0.224 nan 8.300 nan 0.000 0.595 168 Y N 3.736 123.928 120.300 -0.181 0.000 2.632 168 Y HA -0.020 4.512 4.550 -0.030 0.000 0.329 168 Y C 0.761 176.583 175.900 -0.130 0.000 1.174 168 Y CA -0.548 57.297 58.100 -0.424 0.000 1.469 168 Y CB -0.083 37.967 38.460 -0.683 0.000 1.242 168 Y HN 0.672 nan 8.280 nan 0.000 0.540 169 Q N 2.982 122.520 119.800 -0.436 0.000 2.481 169 Q HA -0.398 3.926 4.340 -0.028 0.000 0.272 169 Q C 1.156 177.132 176.000 -0.039 0.000 1.157 169 Q CA 1.221 56.823 55.803 -0.336 0.000 0.935 169 Q CB -1.802 26.602 28.738 -0.556 0.000 1.338 169 Q HN 1.019 nan 8.270 nan 0.000 0.494 170 H N 1.083 120.143 119.070 -0.017 0.000 2.457 170 H HA -0.141 4.394 4.556 -0.034 0.000 0.297 170 H C 1.811 177.147 175.328 0.013 0.000 1.092 170 H CA 1.388 57.463 56.048 0.044 0.000 1.309 170 H CB 0.442 30.304 29.762 0.167 0.000 1.382 170 H HN 0.568 nan 8.280 nan 0.000 0.535 171 D N 0.195 120.625 120.400 0.049 0.000 2.310 171 D HA -0.122 4.501 4.640 -0.028 0.000 0.212 171 D C 1.315 177.590 176.300 -0.041 0.000 0.965 171 D CA 0.978 54.958 54.000 -0.034 0.000 0.879 171 D CB -0.124 40.671 40.800 -0.009 0.000 0.921 171 D HN 0.400 nan 8.370 nan 0.000 0.510 172 K N -0.683 119.697 120.400 -0.032 0.000 2.474 172 K HA 0.219 4.522 4.320 -0.028 0.000 0.204 172 K C -0.286 176.291 176.600 -0.039 0.000 1.220 172 K CA -0.029 56.233 56.287 -0.043 0.000 0.966 172 K CB 2.219 34.685 32.500 -0.056 0.000 1.049 172 K HN -0.082 nan 8.250 nan 0.000 0.554 173 V N 1.811 121.711 119.914 -0.023 0.000 2.326 173 V HA 0.300 4.403 4.120 -0.028 0.000 0.281 173 V C -0.894 175.220 176.094 0.033 0.000 1.015 173 V CA -0.871 61.411 62.300 -0.030 0.000 0.823 173 V CB 1.080 32.856 31.823 -0.078 0.000 1.009 173 V HN 0.278 nan 8.190 nan 0.000 0.436 174 C N 3.726 123.031 119.300 0.008 0.000 3.082 174 C HA 0.560 5.003 4.460 -0.028 0.000 0.324 174 C C 1.372 176.349 174.990 -0.022 0.000 1.210 174 C CA 0.276 59.318 59.018 0.039 0.000 1.366 174 C CB 1.993 29.768 27.740 0.057 0.000 1.756 174 C HN 0.937 nan 8.230 nan 0.000 0.485 175 S N 2.306 117.983 115.700 -0.038 0.000 2.517 175 S HA 0.131 4.584 4.470 -0.028 0.000 0.214 175 S C 0.643 175.236 174.600 -0.011 0.000 0.991 175 S CA 0.737 58.912 58.200 -0.043 0.000 0.906 175 S CB -0.286 62.870 63.200 -0.073 0.000 0.789 175 S HN 0.988 nan 8.310 nan 0.000 0.513 176 N N 1.023 119.732 118.700 0.015 0.000 2.850 176 N HA -0.132 4.591 4.740 -0.028 0.000 0.249 176 N C 0.475 176.004 175.510 0.032 0.000 1.060 176 N CA 1.570 54.633 53.050 0.022 0.000 0.825 176 N CB -2.111 36.378 38.487 0.004 0.000 1.132 176 N HN 0.841 nan 8.380 nan 0.000 0.564 177 T N -4.360 110.217 114.554 0.040 0.000 3.111 177 T HA 0.178 4.511 4.350 -0.028 0.000 0.284 177 T C 1.779 176.534 174.700 0.091 0.000 0.983 177 T CA 0.430 62.560 62.100 0.050 0.000 0.900 177 T CB -0.924 67.962 68.868 0.031 0.000 1.132 177 T HN 0.390 nan 8.240 nan 0.000 0.531 178 C N 1.155 120.529 119.300 0.123 0.000 2.456 178 C HA 0.585 5.028 4.460 -0.028 0.000 0.279 178 C C 1.580 176.682 174.990 0.188 0.000 1.427 178 C CA -0.009 59.138 59.018 0.214 0.000 1.778 178 C CB -2.141 25.800 27.740 0.334 0.000 1.842 178 C HN 0.893 nan 8.230 nan 0.000 0.531 179 R N 0.000 120.577 120.500 0.128 0.000 2.786 179 R HA 0.000 4.323 4.340 -0.028 0.000 0.208 179 R CA 0.000 56.150 56.100 0.083 0.000 0.921 179 R CB 0.000 30.340 30.300 0.066 0.000 0.687 179 R HN 0.000 nan 8.270 nan 0.000 0.535