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 2p9r_1_A DATA FIRST_RESID 103 DATA SEQUENCE DSLVFVQTDK SIYKPGQTVK FRVVSMDENF HPLNELIPLV YIQDPKGNRI DATA SEQUENCE AQWQSFQLEG GLKQFSFPLS SEPFQGSYKV VVQKKSGGRT EHPFTVEEFV DATA SEQUENCE LP 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 103 D HA 0.000 nan 4.640 nan 0.000 0.175 103 D C 0.000 176.321 176.300 0.035 0.000 2.045 103 D CA 0.000 54.016 54.000 0.026 0.000 0.868 103 D CB 0.000 40.815 40.800 0.024 0.000 0.688 104 S N 2.028 117.752 115.700 0.040 0.000 2.671 104 S HA 0.744 5.214 4.470 -0.000 0.000 0.299 104 S C -0.686 173.958 174.600 0.073 0.000 1.116 104 S CA -0.889 57.344 58.200 0.054 0.000 0.912 104 S CB 1.845 65.070 63.200 0.042 0.000 1.130 104 S HN 0.218 nan 8.310 nan 0.000 0.501 105 L N 3.075 124.362 121.223 0.107 0.000 2.272 105 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 105 L C 0.006 176.970 176.870 0.156 0.000 1.045 105 L CA -0.575 54.361 54.840 0.160 0.000 0.842 105 L CB 0.239 42.434 42.059 0.227 0.000 1.224 105 L HN 0.764 nan 8.230 nan 0.000 0.430 106 V N 2.011 121.995 119.914 0.116 0.000 2.547 106 V HA 0.865 4.985 4.120 -0.000 0.000 0.299 106 V C -0.507 175.667 176.094 0.133 0.000 1.040 106 V CA -0.630 61.678 62.300 0.013 0.000 0.913 106 V CB 1.656 33.477 31.823 -0.003 0.000 0.992 106 V HN 0.544 nan 8.190 nan 0.000 0.449 107 F N 2.017 121.988 119.950 0.035 0.000 2.686 107 F HA 0.932 5.459 4.527 -0.000 0.000 0.311 107 F C -1.106 174.697 175.800 0.005 0.000 1.128 107 F CA -1.314 56.695 58.000 0.015 0.000 0.946 107 F CB 1.345 40.345 39.000 -0.001 0.000 1.336 107 F HN 0.446 nan 8.300 nan 0.000 0.457 108 V N 1.286 121.322 119.914 0.203 0.000 2.667 108 V HA 0.642 4.762 4.120 -0.000 0.000 0.308 108 V C -0.895 175.104 176.094 -0.159 0.000 1.048 108 V CA -0.695 61.620 62.300 0.026 0.000 0.928 108 V CB 1.676 33.472 31.823 -0.045 0.000 1.004 108 V HN 0.841 nan 8.190 nan 0.000 0.444 109 Q N 1.456 121.166 119.800 -0.150 0.000 2.289 109 Q HA 0.567 4.907 4.340 -0.000 0.000 0.270 109 Q C -0.848 175.110 176.000 -0.070 0.000 1.038 109 Q CA -0.707 54.959 55.803 -0.230 0.000 0.812 109 Q CB 2.766 31.514 28.738 0.017 0.000 1.300 109 Q HN 0.928 nan 8.270 nan 0.000 0.427 110 T N -2.675 111.868 114.554 -0.019 0.000 2.945 110 T HA 0.201 4.550 4.350 -0.000 0.000 0.286 110 T C 0.748 175.533 174.700 0.142 0.000 1.025 110 T CA -0.727 61.477 62.100 0.174 0.000 1.039 110 T CB 1.050 70.095 68.868 0.296 0.000 1.068 110 T HN 0.671 nan 8.240 nan 0.000 0.497 111 D N 0.084 120.576 120.400 0.153 0.000 2.348 111 D HA 0.001 4.641 4.640 -0.000 0.000 0.216 111 D C 0.330 176.629 176.300 -0.003 0.000 0.970 111 D CA 0.575 54.620 54.000 0.074 0.000 0.889 111 D CB 0.257 41.100 40.800 0.072 0.000 0.912 111 D HN 0.542 nan 8.370 nan 0.000 0.524 112 K N -1.162 119.209 120.400 -0.048 0.000 2.533 112 K HA 0.362 4.682 4.320 -0.000 0.000 0.272 112 K C -0.106 176.406 176.600 -0.147 0.000 0.985 112 K CA -0.667 55.453 56.287 -0.278 0.000 0.876 112 K CB 2.056 34.092 32.500 -0.774 0.000 1.452 112 K HN -0.275 nan 8.250 nan 0.000 0.439 113 S N 0.173 115.808 115.700 -0.109 0.000 2.483 113 S HA 0.261 4.731 4.470 -0.000 0.000 0.221 113 S C 0.552 175.187 174.600 0.058 0.000 1.030 113 S CA 0.239 58.466 58.200 0.045 0.000 0.925 113 S CB 0.237 63.459 63.200 0.037 0.000 0.795 113 S HN 0.381 nan 8.310 nan 0.000 0.511 114 I N 1.523 122.026 120.570 -0.113 0.000 2.478 114 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 114 I C -1.569 174.426 176.117 -0.205 0.000 1.042 114 I CA -0.730 60.546 61.300 -0.040 0.000 1.067 114 I CB 1.650 39.639 38.000 -0.019 0.000 1.233 114 I HN 0.052 nan 8.210 nan 0.000 0.431 115 Y N 4.326 124.663 120.300 0.061 0.000 2.487 115 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 115 Y C -0.039 175.863 175.900 0.003 0.000 1.076 115 Y CA -0.923 57.192 58.100 0.024 0.000 1.115 115 Y CB 1.514 39.987 38.460 0.021 0.000 1.235 115 Y HN 0.355 nan 8.280 nan 0.000 0.468 116 K N 2.187 122.675 120.400 0.147 0.000 2.166 116 K HA 0.510 4.829 4.320 -0.000 0.000 0.245 116 K C -2.800 173.842 176.600 0.070 0.000 0.967 116 K CA -2.503 53.825 56.287 0.069 0.000 0.863 116 K CB 0.773 33.293 32.500 0.035 0.000 1.107 116 K HN 0.204 nan 8.250 nan 0.000 0.436 117 P HA -0.033 nan 4.420 nan 0.000 0.264 117 P C 0.396 177.708 177.300 0.020 0.000 1.179 117 P CA 1.257 64.374 63.100 0.028 0.000 0.763 117 P CB 0.451 32.161 31.700 0.017 0.000 0.806 118 G N 0.975 109.777 108.800 0.003 0.000 2.205 118 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.261 118 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.261 118 G C 0.130 175.026 174.900 -0.006 0.000 0.980 118 G CA -0.186 44.908 45.100 -0.010 0.000 0.632 118 G HN 0.584 nan 8.290 nan 0.000 0.533 119 Q N 0.213 120.028 119.800 0.023 0.000 2.260 119 Q HA 0.549 4.889 4.340 -0.000 0.000 0.238 119 Q C 0.064 176.063 176.000 -0.002 0.000 0.948 119 Q CA 0.238 56.071 55.803 0.051 0.000 0.895 119 Q CB 1.384 30.218 28.738 0.159 0.000 1.218 119 Q HN 0.201 nan 8.270 nan 0.000 0.470 120 T N 0.417 114.973 114.554 0.004 0.000 2.744 120 T HA 0.329 4.679 4.350 -0.000 0.000 0.291 120 T C -0.502 174.153 174.700 -0.076 0.000 0.957 120 T CA -0.644 61.422 62.100 -0.057 0.000 1.002 120 T CB 0.348 69.191 68.868 -0.041 0.000 0.919 120 T HN 0.282 nan 8.240 nan 0.000 0.468 121 V N 7.222 126.986 119.914 -0.250 0.000 2.508 121 V HA 0.322 4.442 4.120 -0.000 0.000 0.281 121 V C 0.461 176.476 176.094 -0.131 0.000 1.041 121 V CA -0.085 61.880 62.300 -0.559 0.000 1.016 121 V CB 0.613 31.962 31.823 -0.791 0.000 0.984 121 V HN 0.799 nan 8.190 nan 0.000 0.478 122 K N 5.891 126.281 120.400 -0.017 0.000 2.323 122 K HA 0.657 4.977 4.320 -0.000 0.000 0.259 122 K C -0.896 175.744 176.600 0.066 0.000 0.947 122 K CA -0.370 55.913 56.287 -0.007 0.000 0.819 122 K CB 2.003 34.501 32.500 -0.003 0.000 1.109 122 K HN 0.612 nan 8.250 nan 0.000 0.429 123 F N -0.467 119.445 119.950 -0.064 0.000 2.629 123 F HA 0.682 5.209 4.527 -0.000 0.000 0.316 123 F C -1.027 174.757 175.800 -0.027 0.000 1.081 123 F CA -1.288 56.675 58.000 -0.061 0.000 0.954 123 F CB 1.442 40.385 39.000 -0.095 0.000 1.337 123 F HN 0.230 nan 8.300 nan 0.000 0.474 124 R N 1.265 121.887 120.500 0.203 0.000 2.686 124 R HA 0.711 5.051 4.340 -0.000 0.000 0.283 124 R C -1.516 174.902 176.300 0.197 0.000 0.978 124 R CA -1.298 54.857 56.100 0.091 0.000 0.897 124 R CB 2.563 32.866 30.300 0.005 0.000 1.192 124 R HN 0.757 nan 8.270 nan 0.000 0.457 125 V N 0.180 120.204 119.914 0.185 0.000 2.398 125 V HA 0.698 4.818 4.120 -0.000 0.000 0.286 125 V C -0.271 175.787 176.094 -0.060 0.000 1.026 125 V CA -0.662 61.721 62.300 0.138 0.000 0.868 125 V CB 1.547 33.588 31.823 0.363 0.000 0.982 125 V HN 0.384 nan 8.190 nan 0.000 0.443 126 V N 3.604 123.297 119.914 -0.368 0.000 2.769 126 V HA 0.800 4.919 4.120 -0.000 0.000 0.312 126 V C 0.073 175.821 176.094 -0.578 0.000 1.061 126 V CA -0.212 61.748 62.300 -0.567 0.000 0.931 126 V CB 1.946 33.182 31.823 -0.978 0.000 1.010 126 V HN 1.112 nan 8.190 nan 0.000 0.433 127 S N 4.636 120.162 115.700 -0.290 0.000 2.548 127 S HA 0.950 5.420 4.470 -0.000 0.000 0.286 127 S C -0.838 173.751 174.600 -0.019 0.000 1.098 127 S CA -0.602 57.517 58.200 -0.135 0.000 0.930 127 S CB 1.432 64.597 63.200 -0.057 0.000 1.070 127 S HN 0.889 nan 8.310 nan 0.000 0.480 128 M N 1.611 121.254 119.600 0.071 0.000 2.949 128 M HA 0.672 5.152 4.480 -0.000 0.000 0.270 128 M C -2.095 174.295 176.300 0.150 0.000 1.221 128 M CA -0.902 54.487 55.300 0.148 0.000 0.818 128 M CB 1.315 34.060 32.600 0.241 0.000 1.635 128 M HN 0.523 nan 8.290 nan 0.000 0.492 129 D N -0.485 120.003 120.400 0.146 0.000 2.525 129 D HA 0.563 5.203 4.640 -0.000 0.000 0.249 129 D C -1.065 175.256 176.300 0.035 0.000 1.072 129 D CA -0.560 53.492 54.000 0.088 0.000 1.067 129 D CB 0.497 41.343 40.800 0.076 0.000 1.282 129 D HN 0.618 nan 8.370 nan 0.000 0.587 130 E N -0.252 119.925 120.200 -0.039 0.000 2.437 130 E HA 0.205 4.555 4.350 -0.000 0.000 0.263 130 E C 0.021 176.398 176.600 -0.372 0.000 1.030 130 E CA 0.180 56.487 56.400 -0.154 0.000 0.934 130 E CB -0.089 29.536 29.700 -0.125 0.000 0.943 130 E HN 0.484 nan 8.360 nan 0.000 0.444 131 N N 1.514 119.822 118.700 -0.653 0.000 2.979 131 N HA -0.202 4.538 4.740 -0.000 0.000 0.234 131 N C -0.653 174.443 175.510 -0.690 0.000 0.938 131 N CA 0.814 53.373 53.050 -0.819 0.000 0.961 131 N CB -1.270 36.701 38.487 -0.861 0.000 1.089 131 N HN 0.474 nan 8.380 nan 0.000 0.576 132 F N -0.649 119.205 119.950 -0.161 0.000 3.090 132 F HA -0.251 4.275 4.527 -0.000 0.000 0.282 132 F C 0.718 176.553 175.800 0.058 0.000 0.923 132 F CA 0.462 58.450 58.000 -0.020 0.000 0.977 132 F CB -3.025 35.987 39.000 0.020 0.000 0.954 132 F HN 0.352 nan 8.300 nan 0.000 0.695 133 H N 2.159 121.324 119.070 0.159 0.000 2.819 133 H HA 0.219 4.775 4.556 -0.000 0.000 0.303 133 H C -1.655 173.732 175.328 0.098 0.000 1.058 133 H CA -1.981 54.127 56.048 0.101 0.000 1.471 133 H CB 0.640 30.432 29.762 0.050 0.000 1.480 133 H HN -0.031 nan 8.280 nan 0.000 0.517 134 P HA -0.053 nan 4.420 nan 0.000 0.265 134 P C -0.611 176.742 177.300 0.088 0.000 1.193 134 P CA 0.469 63.639 63.100 0.117 0.000 0.765 134 P CB 1.108 32.856 31.700 0.080 0.000 0.823 135 L N 3.568 124.827 121.223 0.059 0.000 2.362 135 L HA 0.359 4.698 4.340 -0.000 0.000 0.275 135 L C 0.813 177.693 176.870 0.017 0.000 0.998 135 L CA -0.462 54.402 54.840 0.040 0.000 0.820 135 L CB 1.704 43.788 42.059 0.043 0.000 1.270 135 L HN 0.282 nan 8.230 nan 0.000 0.415 136 N N 2.638 121.346 118.700 0.013 0.000 3.188 136 N HA 0.069 4.809 4.740 -0.000 0.000 0.279 136 N C -0.394 175.116 175.510 -0.001 0.000 1.213 136 N CA -0.177 52.877 53.050 0.007 0.000 1.138 136 N CB 0.632 39.123 38.487 0.006 0.000 1.417 136 N HN 0.556 nan 8.380 nan 0.000 0.526 137 E N 1.499 121.694 120.200 -0.009 0.000 2.343 137 E HA 0.145 4.495 4.350 -0.000 0.000 0.269 137 E C -0.792 175.770 176.600 -0.065 0.000 1.047 137 E CA -0.761 55.620 56.400 -0.030 0.000 0.874 137 E CB 0.784 30.463 29.700 -0.034 0.000 1.033 137 E HN 0.177 nan 8.360 nan 0.000 0.409 138 L N 6.152 127.326 121.223 -0.083 0.000 2.255 138 L HA 0.305 4.645 4.340 -0.000 0.000 0.289 138 L C -1.202 175.536 176.870 -0.220 0.000 1.046 138 L CA -0.350 54.410 54.840 -0.132 0.000 0.816 138 L CB 0.644 42.658 42.059 -0.075 0.000 1.197 138 L HN 0.449 nan 8.230 nan 0.000 0.427 139 I N 8.115 128.410 120.570 -0.458 0.000 2.342 139 I HA 0.296 4.465 4.170 -0.000 0.000 0.291 139 I C -1.604 174.214 176.117 -0.499 0.000 1.010 139 I CA -2.159 58.812 61.300 -0.548 0.000 1.308 139 I CB 1.225 38.691 38.000 -0.891 0.000 1.400 139 I HN 0.472 nan 8.210 nan 0.000 0.488 140 P HA 0.032 nan 4.420 nan 0.000 0.220 140 P C -0.167 177.159 177.300 0.043 0.000 1.152 140 P CA 0.701 63.761 63.100 -0.068 0.000 0.812 140 P CB 0.482 32.170 31.700 -0.020 0.000 0.792 141 L N -1.810 119.465 121.223 0.088 0.000 2.545 141 L HA 0.656 4.996 4.340 -0.000 0.000 0.258 141 L C -1.834 175.230 176.870 0.324 0.000 0.942 141 L CA -0.948 54.047 54.840 0.257 0.000 0.855 141 L CB 2.405 44.596 42.059 0.220 0.000 1.374 141 L HN -0.354 nan 8.230 nan 0.000 0.411 142 V N 5.406 125.578 119.914 0.430 0.000 2.817 142 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 142 V C -1.790 174.512 176.094 0.347 0.000 1.151 142 V CA -0.166 62.286 62.300 0.254 0.000 0.929 142 V CB 1.902 33.820 31.823 0.158 0.000 1.030 142 V HN 0.946 nan 8.190 nan 0.000 0.427 143 Y N 4.483 124.841 120.300 0.097 0.000 2.638 143 Y HA 0.801 5.351 4.550 -0.001 0.000 0.335 143 Y C -1.297 174.606 175.900 0.006 0.000 1.155 143 Y CA -1.550 56.606 58.100 0.093 0.000 1.046 143 Y CB 1.565 40.029 38.460 0.007 0.000 1.303 143 Y HN 0.480 nan 8.280 nan 0.000 0.460 144 I N 2.524 123.221 120.570 0.212 0.000 2.404 144 I HA 0.369 4.538 4.170 -0.000 0.000 0.293 144 I C -0.732 175.493 176.117 0.181 0.000 0.992 144 I CA -0.767 60.602 61.300 0.116 0.000 1.149 144 I CB 1.950 39.994 38.000 0.073 0.000 1.315 144 I HN 0.683 nan 8.210 nan 0.000 0.446 145 Q N 5.307 125.190 119.800 0.139 0.000 2.333 145 Q HA 0.270 4.610 4.340 -0.000 0.000 0.267 145 Q C -1.186 174.741 176.000 -0.121 0.000 1.012 145 Q CA -0.860 54.983 55.803 0.067 0.000 0.824 145 Q CB 2.046 30.853 28.738 0.114 0.000 1.290 145 Q HN 0.711 nan 8.270 nan 0.000 0.449 146 D N 3.089 123.327 120.400 -0.271 0.000 2.451 146 D HA 0.243 4.883 4.640 -0.000 0.000 0.259 146 D C -1.950 173.960 176.300 -0.650 0.000 1.201 146 D CA -1.823 51.690 54.000 -0.813 0.000 1.028 146 D CB 0.120 40.613 40.800 -0.512 0.000 1.095 146 D HN 0.285 nan 8.370 nan 0.000 0.539 147 P HA -0.117 nan 4.420 nan 0.000 0.221 147 P C 0.854 177.945 177.300 -0.349 0.000 1.145 147 P CA 1.348 64.195 63.100 -0.422 0.000 0.795 147 P CB 0.136 31.645 31.700 -0.319 0.000 0.775 148 K N -1.958 118.193 120.400 -0.415 0.000 2.400 148 K HA 0.201 4.521 4.320 -0.000 0.000 0.194 148 K C 1.361 177.822 176.600 -0.233 0.000 1.033 148 K CA 0.886 56.950 56.287 -0.371 0.000 1.021 148 K CB -0.516 31.672 32.500 -0.520 0.000 0.808 148 K HN 0.207 nan 8.250 nan 0.000 0.505 149 G N 2.080 110.758 108.800 -0.204 0.000 2.131 149 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.201 149 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.201 149 G C -0.346 174.492 174.900 -0.104 0.000 1.000 149 G CA -0.466 44.555 45.100 -0.131 0.000 0.680 149 G HN 0.209 nan 8.290 nan 0.000 0.514 150 N N 0.303 118.937 118.700 -0.109 0.000 2.509 150 N HA 0.448 5.188 4.740 -0.000 0.000 0.287 150 N C 0.274 175.747 175.510 -0.060 0.000 1.121 150 N CA -0.367 52.640 53.050 -0.072 0.000 0.977 150 N CB 0.780 39.253 38.487 -0.024 0.000 1.167 150 N HN 0.270 nan 8.380 nan 0.000 0.476 151 R N 2.129 122.574 120.500 -0.092 0.000 2.408 151 R HA 0.227 4.567 4.340 -0.000 0.000 0.308 151 R C 1.322 177.563 176.300 -0.099 0.000 1.210 151 R CA -0.151 55.883 56.100 -0.110 0.000 1.115 151 R CB -0.015 30.120 30.300 -0.275 0.000 1.127 151 R HN 0.663 nan 8.270 nan 0.000 0.523 152 I N -1.471 119.045 120.570 -0.091 0.000 3.428 152 I HA 0.239 4.409 4.170 -0.000 0.000 0.286 152 I C 0.462 176.426 176.117 -0.254 0.000 1.287 152 I CA 0.260 61.496 61.300 -0.106 0.000 1.396 152 I CB 0.291 38.264 38.000 -0.044 0.000 1.062 152 I HN 0.250 nan 8.210 nan 0.000 0.471 153 A N 0.963 123.583 122.820 -0.333 0.000 2.594 153 A HA 0.707 5.027 4.320 -0.000 0.000 0.296 153 A C -1.113 176.179 177.584 -0.488 0.000 1.061 153 A CA -0.446 51.283 52.037 -0.514 0.000 0.689 153 A CB 1.602 20.210 19.000 -0.653 0.000 1.280 153 A HN 0.350 nan 8.150 nan 0.000 0.406 154 Q N 1.512 120.812 119.800 -0.832 0.000 2.378 154 Q HA 0.427 4.767 4.340 -0.000 0.000 0.262 154 Q C -2.214 173.484 176.000 -0.504 0.000 0.978 154 Q CA -0.454 55.113 55.803 -0.394 0.000 0.918 154 Q CB 1.523 30.160 28.738 -0.168 0.000 1.415 154 Q HN 0.815 nan 8.270 nan 0.000 0.409 155 W N 3.676 125.033 121.300 0.095 0.000 2.739 155 W HA 0.454 5.113 4.660 -0.001 0.000 0.331 155 W C -0.402 176.294 176.519 0.296 0.000 1.049 155 W CA -0.539 56.895 57.345 0.149 0.000 1.234 155 W CB 2.197 31.672 29.460 0.024 0.000 1.404 155 W HN 0.609 nan 8.180 nan 0.000 0.477 156 Q N 0.582 120.666 119.800 0.474 0.000 2.297 156 Q HA 0.313 4.653 4.340 -0.000 0.000 0.268 156 Q C 0.244 176.488 176.000 0.406 0.000 1.045 156 Q CA -0.806 55.231 55.803 0.389 0.000 0.861 156 Q CB 2.121 30.983 28.738 0.206 0.000 1.344 156 Q HN 0.414 nan 8.270 nan 0.000 0.452 157 S N 0.991 116.828 115.700 0.228 0.000 3.280 157 S HA -0.214 4.256 4.470 -0.000 0.000 0.349 157 S C -0.510 174.199 174.600 0.182 0.000 0.936 157 S CA 0.763 59.028 58.200 0.108 0.000 1.301 157 S CB -1.935 61.321 63.200 0.094 0.000 0.907 157 S HN 0.480 nan 8.310 nan 0.000 0.516 158 F N -0.894 119.149 119.950 0.155 0.000 2.492 158 F HA 0.764 5.291 4.527 -0.000 0.000 0.327 158 F C -0.048 175.811 175.800 0.099 0.000 1.079 158 F CA -1.342 56.745 58.000 0.146 0.000 0.967 158 F CB 1.163 40.305 39.000 0.237 0.000 1.169 158 F HN 0.164 nan 8.300 nan 0.000 0.472 159 Q N 2.798 122.708 119.800 0.184 0.000 2.316 159 Q HA 0.428 4.768 4.340 -0.000 0.000 0.264 159 Q C -1.321 174.756 176.000 0.129 0.000 0.987 159 Q CA -1.114 54.733 55.803 0.072 0.000 0.852 159 Q CB 1.615 30.378 28.738 0.041 0.000 1.287 159 Q HN 0.764 nan 8.270 nan 0.000 0.448 160 L N 3.196 124.475 121.223 0.094 0.000 2.461 160 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 160 L C -0.132 176.756 176.870 0.031 0.000 1.197 160 L CA 1.013 55.904 54.840 0.084 0.000 0.836 160 L CB 0.621 42.713 42.059 0.055 0.000 1.105 160 L HN 0.654 nan 8.230 nan 0.000 0.477 161 E N 1.121 121.324 120.200 0.006 0.000 2.218 161 E HA 0.502 4.852 4.350 -0.000 0.000 0.263 161 E C 0.447 177.037 176.600 -0.017 0.000 0.879 161 E CA 0.004 56.398 56.400 -0.010 0.000 0.762 161 E CB 1.397 31.082 29.700 -0.025 0.000 1.166 161 E HN 0.768 nan 8.360 nan 0.000 0.415 162 G N 2.269 111.064 108.800 -0.008 0.000 2.143 162 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.248 162 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.248 162 G C 0.888 175.788 174.900 0.000 0.000 0.991 162 G CA 0.282 45.379 45.100 -0.005 0.000 0.689 162 G HN 1.243 nan 8.290 nan 0.000 0.522 163 G N -1.771 107.029 108.800 0.000 0.000 2.175 163 G HA2 0.037 3.997 3.960 -0.000 0.000 0.244 163 G HA3 0.037 3.997 3.960 -0.000 0.000 0.244 163 G C 0.398 175.277 174.900 -0.035 0.000 0.982 163 G CA 1.119 46.216 45.100 -0.005 0.000 0.641 163 G HN 2.205 nan 8.290 nan 0.000 0.527 164 L N -4.069 117.136 121.223 -0.029 0.000 2.600 164 L HA 0.988 5.328 4.340 -0.000 0.000 0.257 164 L C -0.937 175.910 176.870 -0.038 0.000 1.048 164 L CA -1.388 53.429 54.840 -0.039 0.000 0.869 164 L CB 2.008 44.027 42.059 -0.067 0.000 1.482 164 L HN 0.098 nan 8.230 nan 0.000 0.408 165 K N 1.008 121.379 120.400 -0.047 0.000 2.525 165 K HA 0.408 4.727 4.320 -0.000 0.000 0.254 165 K C -1.736 174.642 176.600 -0.370 0.000 0.934 165 K CA -0.487 55.673 56.287 -0.211 0.000 0.802 165 K CB 2.735 35.135 32.500 -0.168 0.000 1.295 165 K HN 0.811 nan 8.250 nan 0.000 0.433 166 Q N 3.039 122.493 119.800 -0.576 0.000 2.245 166 Q HA 0.493 4.833 4.340 -0.000 0.000 0.256 166 Q C -1.460 173.898 176.000 -1.070 0.000 0.942 166 Q CA -0.596 54.846 55.803 -0.602 0.000 0.896 166 Q CB 0.834 29.344 28.738 -0.380 0.000 1.272 166 Q HN 0.439 nan 8.270 nan 0.000 0.442 167 F N 0.151 119.500 119.950 -1.001 0.000 2.620 167 F HA 0.603 5.130 4.527 -0.001 0.000 0.320 167 F C -0.244 175.064 175.800 -0.819 0.000 1.069 167 F CA -0.677 56.621 58.000 -1.169 0.000 0.953 167 F CB 2.383 40.128 39.000 -2.091 0.000 1.322 167 F HN 0.567 nan 8.300 nan 0.000 0.479 168 S N 0.672 116.230 115.700 -0.237 0.000 2.541 168 S HA 0.786 5.255 4.470 -0.000 0.000 0.271 168 S C -1.765 172.996 174.600 0.268 0.000 1.133 168 S CA -0.635 57.549 58.200 -0.027 0.000 0.876 168 S CB 2.097 65.267 63.200 -0.050 0.000 1.105 168 S HN 0.607 nan 8.310 nan 0.000 0.470 169 F N 2.347 122.358 119.950 0.102 0.000 2.612 169 F HA 0.602 5.129 4.527 0.000 0.000 0.332 169 F C -3.100 172.734 175.800 0.057 0.000 1.167 169 F CA -2.000 56.106 58.000 0.177 0.000 0.970 169 F CB 2.057 41.238 39.000 0.302 0.000 1.234 169 F HN 0.384 nan 8.300 nan 0.000 0.453 170 P HA 0.210 nan 4.420 nan 0.000 0.276 170 P C -0.490 176.419 177.300 -0.652 0.000 1.264 170 P CA 0.176 63.006 63.100 -0.450 0.000 0.769 170 P CB 0.596 32.117 31.700 -0.298 0.000 0.840 171 L N 2.053 123.074 121.223 -0.336 0.000 2.439 171 L HA 0.137 4.477 4.340 -0.000 0.000 0.269 171 L C 1.307 178.097 176.870 -0.133 0.000 1.179 171 L CA 0.085 54.823 54.840 -0.170 0.000 0.828 171 L CB 0.280 42.321 42.059 -0.030 0.000 1.106 171 L HN 0.379 nan 8.230 nan 0.000 0.467 172 S N 0.089 115.746 115.700 -0.071 0.000 2.633 172 S HA 0.029 4.499 4.470 -0.000 0.000 0.257 172 S C 1.218 175.794 174.600 -0.040 0.000 1.265 172 S CA -0.067 58.095 58.200 -0.063 0.000 0.980 172 S CB 1.221 64.390 63.200 -0.051 0.000 1.017 172 S HN 0.825 nan 8.310 nan 0.000 0.577 173 S N 0.226 115.903 115.700 -0.038 0.000 2.436 173 S HA 0.086 4.556 4.470 -0.000 0.000 0.228 173 S C 0.252 174.839 174.600 -0.021 0.000 1.014 173 S CA 0.465 58.650 58.200 -0.025 0.000 0.950 173 S CB -0.075 63.111 63.200 -0.023 0.000 0.784 173 S HN 0.608 nan 8.310 nan 0.000 0.504 174 E N 2.734 122.911 120.200 -0.039 0.000 3.786 174 E HA 0.375 4.725 4.350 -0.000 0.000 0.215 174 E C -2.584 173.960 176.600 -0.093 0.000 1.188 174 E CA -1.456 54.916 56.400 -0.048 0.000 1.248 174 E CB 0.993 30.659 29.700 -0.056 0.000 1.260 174 E HN 0.557 nan 8.360 nan 0.000 0.426 175 P HA 0.287 nan 4.420 nan 0.000 0.279 175 P C -0.030 177.288 177.300 0.030 0.000 1.252 175 P CA -0.510 62.573 63.100 -0.029 0.000 0.811 175 P CB 0.855 32.625 31.700 0.115 0.000 1.035 176 F N 0.341 120.383 119.950 0.153 0.000 2.572 176 F HA 0.045 4.572 4.527 0.000 0.000 0.370 176 F C 1.627 177.530 175.800 0.172 0.000 1.103 176 F CA 0.215 58.273 58.000 0.097 0.000 1.286 176 F CB 0.363 39.365 39.000 0.003 0.000 1.105 176 F HN 0.176 nan 8.300 nan 0.000 0.583 177 Q N 1.517 121.500 119.800 0.306 0.000 2.226 177 Q HA 0.682 5.022 4.340 -0.000 0.000 0.256 177 Q C 0.275 176.378 176.000 0.172 0.000 0.962 177 Q CA -0.403 55.532 55.803 0.220 0.000 0.887 177 Q CB 2.173 30.964 28.738 0.089 0.000 1.282 177 Q HN 0.928 nan 8.270 nan 0.000 0.449 178 G N 0.460 109.363 108.800 0.171 0.000 2.278 178 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.265 178 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.265 178 G C -1.238 173.742 174.900 0.134 0.000 1.329 178 G CA -0.464 44.694 45.100 0.096 0.000 1.017 178 G HN 0.666 nan 8.290 nan 0.000 0.472 179 S N -0.111 115.606 115.700 0.029 0.000 2.475 179 S HA 0.764 5.233 4.470 -0.000 0.000 0.281 179 S C -0.561 173.980 174.600 -0.097 0.000 1.198 179 S CA -0.425 57.766 58.200 -0.014 0.000 1.063 179 S CB 1.241 64.409 63.200 -0.052 0.000 0.972 179 S HN 0.650 nan 8.310 nan 0.000 0.486 180 Y N 1.622 121.593 120.300 -0.548 0.000 2.679 180 Y HA 0.724 5.273 4.550 -0.001 0.000 0.331 180 Y C 0.468 176.021 175.900 -0.578 0.000 1.183 180 Y CA -1.209 56.491 58.100 -0.668 0.000 1.290 180 Y CB 1.186 38.883 38.460 -1.272 0.000 1.489 180 Y HN 0.823 nan 8.280 nan 0.000 0.583 181 K N -1.210 119.077 120.400 -0.188 0.000 2.589 181 K HA 0.636 4.956 4.320 -0.000 0.000 0.265 181 K C -2.420 174.186 176.600 0.010 0.000 0.935 181 K CA -0.813 55.441 56.287 -0.056 0.000 0.850 181 K CB 1.278 33.726 32.500 -0.087 0.000 1.372 181 K HN 0.276 nan 8.250 nan 0.000 0.420 182 V N 2.062 121.987 119.914 0.018 0.000 2.439 182 V HA 0.449 4.568 4.120 -0.000 0.000 0.282 182 V C -0.469 175.450 176.094 -0.292 0.000 1.039 182 V CA -0.745 61.420 62.300 -0.226 0.000 0.913 182 V CB 1.410 32.983 31.823 -0.416 0.000 0.983 182 V HN 0.573 nan 8.190 nan 0.000 0.460 183 V N 5.317 124.917 119.914 -0.524 0.000 2.531 183 V HA 0.538 4.658 4.120 -0.000 0.000 0.301 183 V C -0.334 175.528 176.094 -0.387 0.000 1.034 183 V CA -0.534 61.462 62.300 -0.508 0.000 0.865 183 V CB 2.089 33.418 31.823 -0.823 0.000 0.995 183 V HN 0.623 nan 8.190 nan 0.000 0.424 184 V N 4.426 124.242 119.914 -0.162 0.000 2.555 184 V HA 0.550 4.669 4.120 -0.000 0.000 0.302 184 V C -0.424 175.671 176.094 0.003 0.000 1.038 184 V CA -0.602 61.678 62.300 -0.033 0.000 0.887 184 V CB 1.864 33.700 31.823 0.022 0.000 0.991 184 V HN 0.954 nan 8.190 nan 0.000 0.434 185 Q N 4.159 123.983 119.800 0.041 0.000 2.325 185 Q HA 0.492 4.832 4.340 -0.000 0.000 0.270 185 Q C -0.512 175.495 176.000 0.013 0.000 1.020 185 Q CA -0.736 55.090 55.803 0.039 0.000 0.785 185 Q CB 1.479 30.259 28.738 0.071 0.000 1.259 185 Q HN 0.803 nan 8.270 nan 0.000 0.452 186 K N 2.563 122.965 120.400 0.005 0.000 2.090 186 K HA 0.258 4.578 4.320 -0.000 0.000 0.249 186 K C 0.357 176.949 176.600 -0.012 0.000 0.995 186 K CA -0.807 55.470 56.287 -0.016 0.000 0.914 186 K CB 1.286 33.782 32.500 -0.005 0.000 1.057 186 K HN 0.545 nan 8.250 nan 0.000 0.462 187 K N 0.869 121.254 120.400 -0.025 0.000 2.074 187 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 187 K C 1.714 178.312 176.600 -0.003 0.000 1.048 187 K CA 2.243 58.520 56.287 -0.016 0.000 0.926 187 K CB -0.315 32.172 32.500 -0.022 0.000 0.713 187 K HN 0.770 nan 8.250 nan 0.000 0.444 188 S N -1.067 114.633 115.700 0.001 0.000 2.584 188 S HA 0.008 4.478 4.470 -0.000 0.000 0.240 188 S C 1.361 175.968 174.600 0.011 0.000 0.975 188 S CA 0.918 59.122 58.200 0.007 0.000 0.949 188 S CB -0.207 63.000 63.200 0.011 0.000 0.761 188 S HN 0.627 nan 8.310 nan 0.000 0.536 189 G N 0.101 108.908 108.800 0.012 0.000 2.195 189 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.246 189 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.246 189 G C 0.398 175.310 174.900 0.020 0.000 0.984 189 G CA -0.176 44.934 45.100 0.016 0.000 0.633 189 G HN 1.137 nan 8.290 nan 0.000 0.525 190 G N -0.105 108.707 108.800 0.020 0.000 2.483 190 G HA2 0.569 4.529 3.960 -0.000 0.000 0.248 190 G HA3 0.569 4.529 3.960 -0.000 0.000 0.248 190 G C 0.040 174.955 174.900 0.026 0.000 1.248 190 G CA -0.230 44.884 45.100 0.024 0.000 0.838 190 G HN 0.511 nan 8.290 nan 0.000 0.566 191 R N -0.367 120.149 120.500 0.027 0.000 2.795 191 R HA 0.653 4.993 4.340 -0.000 0.000 0.275 191 R C -1.166 175.148 176.300 0.023 0.000 0.981 191 R CA -0.742 55.372 56.100 0.023 0.000 0.917 191 R CB 2.485 32.799 30.300 0.023 0.000 1.202 191 R HN 0.531 nan 8.270 nan 0.000 0.469 192 T N 0.892 115.455 114.554 0.015 0.000 2.921 192 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 192 T C -1.400 173.302 174.700 0.004 0.000 1.013 192 T CA -0.619 61.499 62.100 0.030 0.000 0.990 192 T CB 1.213 70.122 68.868 0.067 0.000 1.023 192 T HN 0.519 nan 8.240 nan 0.000 0.447 193 E N 3.040 123.250 120.200 0.016 0.000 2.171 193 E HA 0.290 4.640 4.350 -0.000 0.000 0.271 193 E C -0.943 175.702 176.600 0.076 0.000 0.916 193 E CA -0.911 55.489 56.400 0.000 0.000 0.774 193 E CB 1.490 31.175 29.700 -0.024 0.000 1.128 193 E HN 0.539 nan 8.360 nan 0.000 0.403 194 H N 4.460 123.518 119.070 -0.020 0.000 2.800 194 H HA 0.294 4.850 4.556 -0.001 0.000 0.322 194 H C -2.709 172.672 175.328 0.089 0.000 0.979 194 H CA -2.122 53.948 56.048 0.038 0.000 1.277 194 H CB 1.643 31.432 29.762 0.045 0.000 1.484 194 H HN 0.345 nan 8.280 nan 0.000 0.512 195 P HA 0.233 nan 4.420 nan 0.000 0.278 195 P C -1.067 176.149 177.300 -0.140 0.000 1.258 195 P CA -0.309 62.675 63.100 -0.193 0.000 0.811 195 P CB 1.384 33.000 31.700 -0.140 0.000 1.063 196 F N -2.504 117.400 119.950 -0.076 0.000 2.678 196 F HA 0.658 5.185 4.527 -0.001 0.000 0.308 196 F C -1.107 174.752 175.800 0.098 0.000 1.118 196 F CA -0.912 57.106 58.000 0.029 0.000 0.959 196 F CB 1.267 40.364 39.000 0.161 0.000 1.305 196 F HN 0.431 nan 8.300 nan 0.000 0.443 197 T N 0.424 115.135 114.554 0.262 0.000 2.932 197 T HA 0.820 5.170 4.350 -0.000 0.000 0.289 197 T C -1.738 173.088 174.700 0.211 0.000 1.039 197 T CA -0.671 61.506 62.100 0.128 0.000 1.024 197 T CB 1.768 70.687 68.868 0.084 0.000 1.090 197 T HN 0.849 nan 8.240 nan 0.000 0.496 198 V N 3.580 123.560 119.914 0.110 0.000 2.482 198 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 198 V C -0.664 175.453 176.094 0.038 0.000 1.026 198 V CA -0.613 61.743 62.300 0.093 0.000 0.856 198 V CB 0.881 32.702 31.823 -0.003 0.000 1.001 198 V HN 1.124 nan 8.190 nan 0.000 0.424 199 E N 2.825 122.996 120.200 -0.048 0.000 2.388 199 E HA 0.604 4.954 4.350 -0.000 0.000 0.281 199 E C -0.321 176.104 176.600 -0.292 0.000 1.046 199 E CA -0.761 55.495 56.400 -0.241 0.000 0.825 199 E CB 2.387 31.841 29.700 -0.409 0.000 1.243 199 E HN 0.411 nan 8.360 nan 0.000 0.438 200 E N 0.668 120.614 120.200 -0.423 0.000 2.652 200 E HA 0.214 4.564 4.350 -0.000 0.000 0.197 200 E C -1.037 175.485 176.600 -0.131 0.000 0.936 200 E CA -0.146 56.119 56.400 -0.226 0.000 1.638 200 E CB 0.623 30.284 29.700 -0.064 0.000 1.884 200 E HN 0.408 nan 8.360 nan 0.000 1.005 201 F N -0.606 119.373 119.950 0.049 0.000 2.145 201 F HA -0.256 4.271 4.527 0.000 0.000 0.512 201 F C 1.355 177.176 175.800 0.034 0.000 1.281 201 F CA 0.365 58.389 58.000 0.040 0.000 1.641 201 F CB -1.156 37.864 39.000 0.033 0.000 2.656 201 F HN -0.006 nan 8.300 nan 0.000 0.720 202 V N 0.293 120.349 119.914 0.236 0.000 2.222 202 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 202 V C 1.314 177.474 176.094 0.111 0.000 1.060 202 V CA 1.675 64.056 62.300 0.135 0.000 1.027 202 V CB -0.679 31.207 31.823 0.106 0.000 0.644 202 V HN 0.542 nan 8.190 nan 0.000 0.448 203 L N 2.107 123.394 121.223 0.107 0.000 2.319 203 L HA 0.374 4.714 4.340 -0.000 0.000 0.280 203 L C -1.240 175.680 176.870 0.084 0.000 1.099 203 L CA -1.606 53.278 54.840 0.072 0.000 0.828 203 L CB 0.338 42.421 42.059 0.039 0.000 1.150 203 L HN 0.278 nan 8.230 nan 0.000 0.442 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P CA 0.000 63.138 63.100 0.063 0.000 0.800 204 P CB 0.000 31.726 31.700 0.043 0.000 0.726