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_B DATA FIRST_RESID 90 DATA SEQUENCE DMEIAYPITC GESKAILLWK KFVCPGINVK CVKFNDQLIS PKHFVHLAGK DATA SEQUENCE STLKDWKRAI RLGGIMLRKM MDSGQIDFYQ HDKVCSNTC 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 0.000 176.307 176.300 0.012 0.000 2.045 90 D CA 0.000 54.009 54.000 0.015 0.000 0.868 90 D CB 0.000 nan 40.800 nan 0.000 0.688 91 M N -0.642 118.969 119.600 0.018 0.000 2.219 91 M HA 0.536 5.011 4.480 -0.009 0.000 0.353 91 M C 0.078 176.386 176.300 0.012 0.000 1.304 91 M CA -0.032 55.278 55.300 0.016 0.000 1.115 91 M CB 1.048 33.661 32.600 0.023 0.000 1.664 91 M HN 0.137 nan 8.290 nan 0.000 0.459 92 E N 4.306 124.506 120.200 -0.000 0.000 2.001 92 E HA 0.231 4.576 4.350 -0.009 0.000 0.279 92 E C -0.754 175.837 176.600 -0.015 0.000 1.045 92 E CA -0.706 55.685 56.400 -0.015 0.000 0.833 92 E CB 0.654 30.339 29.700 -0.026 0.000 1.077 92 E HN 0.662 nan 8.360 nan 0.000 0.397 93 I N 3.586 124.152 120.570 -0.006 0.000 2.662 93 I HA 0.043 4.208 4.170 -0.009 0.000 0.285 93 I C 0.284 176.328 176.117 -0.121 0.000 1.161 93 I CA 0.422 61.701 61.300 -0.035 0.000 1.415 93 I CB -0.018 37.982 38.000 0.000 0.000 1.385 93 I HN 0.499 nan 8.210 nan 0.000 0.552 94 A N 8.014 130.777 122.820 -0.095 0.000 2.335 94 A HA 0.639 4.954 4.320 -0.009 0.000 0.304 94 A C -1.244 176.367 177.584 0.044 0.000 1.118 94 A CA -0.540 51.447 52.037 -0.085 0.000 0.757 94 A CB 0.775 19.759 19.000 -0.027 0.000 1.188 94 A HN 0.442 nan 8.150 nan 0.000 0.460 95 Y N 2.213 122.498 120.300 -0.026 0.000 2.341 95 Y HA 0.431 4.977 4.550 -0.005 0.000 0.340 95 Y C -2.382 173.482 175.900 -0.060 0.000 0.997 95 Y CA -3.004 55.060 58.100 -0.060 0.000 1.149 95 Y CB 0.681 39.087 38.460 -0.090 0.000 1.171 95 Y HN 0.445 nan 8.280 nan 0.000 0.494 96 P HA 0.186 nan 4.420 nan 0.000 0.267 96 P C -0.393 176.925 177.300 0.030 0.000 1.205 96 P CA 0.245 63.372 63.100 0.045 0.000 0.765 96 P CB 0.489 32.207 31.700 0.031 0.000 0.828 97 I N -0.427 120.154 120.570 0.017 0.000 3.174 97 I HA 0.866 5.031 4.170 -0.009 0.000 0.313 97 I C -0.654 175.520 176.117 0.095 0.000 1.155 97 I CA -0.927 60.395 61.300 0.037 0.000 0.977 97 I CB 2.780 40.792 38.000 0.021 0.000 1.248 97 I HN 0.278 nan 8.210 nan 0.000 0.453 98 T N -0.247 114.400 114.554 0.156 0.000 2.883 98 T HA 0.582 4.926 4.350 -0.009 0.000 0.301 98 T C -1.324 173.481 174.700 0.174 0.000 1.158 98 T CA -0.781 61.439 62.100 0.200 0.000 1.007 98 T CB 1.452 70.376 68.868 0.093 0.000 1.186 98 T HN 0.972 nan 8.240 nan 0.000 0.499 99 C N 1.981 121.289 119.300 0.013 0.000 2.522 99 C HA 0.809 5.264 4.460 -0.009 0.000 0.344 99 C C 1.323 176.198 174.990 -0.192 0.000 1.104 99 C CA 1.230 60.113 59.018 -0.225 0.000 1.317 99 C CB -0.356 26.929 27.740 -0.758 0.000 1.896 99 C HN 1.869 nan 8.230 nan 0.000 0.443 100 G N 5.530 114.265 108.800 -0.109 0.000 2.556 100 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.283 100 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.283 100 G C 0.355 175.232 174.900 -0.037 0.000 1.177 100 G CA 0.711 45.765 45.100 -0.077 0.000 0.978 100 G HN 0.836 nan 8.290 nan 0.000 0.554 101 E N 0.585 120.771 120.200 -0.022 0.000 2.465 101 E HA 0.348 4.693 4.350 -0.009 0.000 0.195 101 E C 0.216 176.849 176.600 0.054 0.000 1.028 101 E CA 0.199 56.608 56.400 0.015 0.000 0.899 101 E CB 0.477 30.186 29.700 0.015 0.000 1.032 101 E HN 0.249 nan 8.360 nan 0.000 0.468 102 S N 1.512 117.239 115.700 0.045 0.000 2.513 102 S HA 0.237 4.702 4.470 -0.009 0.000 0.276 102 S C -0.061 174.683 174.600 0.239 0.000 1.254 102 S CA -0.353 57.938 58.200 0.153 0.000 1.053 102 S CB 0.945 64.161 63.200 0.026 0.000 0.958 102 S HN 0.083 nan 8.310 nan 0.000 0.491 103 K N 1.821 122.407 120.400 0.310 0.000 2.138 103 K HA 0.796 5.110 4.320 -0.009 0.000 0.263 103 K C -0.241 176.530 176.600 0.285 0.000 0.965 103 K CA -0.495 55.939 56.287 0.246 0.000 0.868 103 K CB 1.675 34.271 32.500 0.160 0.000 1.083 103 K HN 0.647 nan 8.250 nan 0.000 0.443 104 A N 2.661 125.530 122.820 0.081 0.000 2.529 104 A HA 0.727 5.042 4.320 -0.009 0.000 0.296 104 A C -1.554 175.969 177.584 -0.103 0.000 1.205 104 A CA -0.755 51.237 52.037 -0.075 0.000 0.671 104 A CB 1.021 19.602 19.000 -0.699 0.000 1.301 104 A HN 0.623 nan 8.150 nan 0.000 0.450 105 I N 0.278 120.770 120.570 -0.130 0.000 2.582 105 I HA 0.381 4.545 4.170 -0.009 0.000 0.292 105 I C -1.377 174.674 176.117 -0.109 0.000 1.066 105 I CA -0.739 60.514 61.300 -0.078 0.000 1.053 105 I CB 2.024 40.004 38.000 -0.034 0.000 1.241 105 I HN 0.546 nan 8.210 nan 0.000 0.421 106 L N 7.559 128.739 121.223 -0.072 0.000 2.257 106 L HA 0.436 4.770 4.340 -0.009 0.000 0.290 106 L C -0.802 176.016 176.870 -0.087 0.000 1.044 106 L CA -0.034 54.753 54.840 -0.089 0.000 0.810 106 L CB 0.735 42.734 42.059 -0.100 0.000 1.193 106 L HN 0.427 nan 8.230 nan 0.000 0.425 107 L N 6.776 127.961 121.223 -0.064 0.000 2.363 107 L HA 0.020 4.355 4.340 -0.009 0.000 0.286 107 L C 1.230 178.078 176.870 -0.037 0.000 1.106 107 L CA 0.055 54.854 54.840 -0.069 0.000 0.859 107 L CB 0.204 42.228 42.059 -0.059 0.000 1.223 107 L HN 0.875 nan 8.230 nan 0.000 0.446 108 W N 4.671 125.753 121.300 -0.364 0.000 2.280 108 W HA -0.366 4.291 4.660 -0.005 0.000 0.332 108 W C 2.021 178.390 176.519 -0.251 0.000 1.300 108 W CA 1.898 59.039 57.345 -0.339 0.000 1.274 108 W CB 0.141 29.258 29.460 -0.571 0.000 1.141 108 W HN 0.646 nan 8.180 nan 0.000 0.474 109 K N 0.626 120.615 120.400 -0.686 0.000 2.209 109 K HA -0.199 4.116 4.320 -0.009 0.000 0.204 109 K C 1.950 178.138 176.600 -0.686 0.000 1.048 109 K CA 1.701 57.243 56.287 -1.241 0.000 0.940 109 K CB -0.161 31.860 32.500 -0.800 0.000 0.729 109 K HN 0.157 nan 8.250 nan 0.000 0.451 110 K N -0.503 119.718 120.400 -0.298 0.000 2.400 110 K HA -0.025 4.290 4.320 -0.009 0.000 0.194 110 K C 0.206 176.819 176.600 0.023 0.000 1.033 110 K CA -0.157 56.062 56.287 -0.114 0.000 1.021 110 K CB 0.167 32.632 32.500 -0.059 0.000 0.808 110 K HN 0.013 nan 8.250 nan 0.000 0.505 111 F N 3.353 123.232 119.950 -0.120 0.000 2.679 111 F HA 0.053 4.575 4.527 -0.008 0.000 0.351 111 F C -0.049 175.810 175.800 0.099 0.000 1.279 111 F CA -1.276 56.757 58.000 0.054 0.000 1.227 111 F CB -0.387 38.730 39.000 0.195 0.000 1.623 111 F HN -0.291 nan 8.300 nan 0.000 0.666 112 V N 1.914 121.733 119.914 -0.158 0.000 2.732 112 V HA 0.412 4.527 4.120 -0.009 0.000 0.310 112 V C 0.432 176.096 176.094 -0.716 0.000 1.053 112 V CA -1.594 60.524 62.300 -0.303 0.000 0.957 112 V CB 0.791 32.516 31.823 -0.164 0.000 1.018 112 V HN 0.560 nan 8.190 nan 0.000 0.452 113 C N 6.065 124.754 119.300 -1.018 0.000 2.563 113 C HA 0.278 4.733 4.460 -0.009 0.000 0.411 113 C C -0.383 174.163 174.990 -0.739 0.000 1.386 113 C CA 0.049 58.175 59.018 -1.488 0.000 1.703 113 C CB 0.128 27.333 27.740 -0.892 0.000 2.596 113 C HN 0.970 nan 8.230 nan 0.000 0.605 114 P HA 0.216 nan 4.420 nan 0.000 0.261 114 P C 1.015 178.013 177.300 -0.503 0.000 1.352 114 P CA 1.273 63.957 63.100 -0.693 0.000 0.891 114 P CB -0.022 31.553 31.700 -0.207 0.000 1.383 115 G N 1.824 110.283 108.800 -0.568 0.000 2.855 115 G HA2 -0.452 3.503 3.960 -0.009 0.000 0.231 115 G HA3 -0.452 3.503 3.960 -0.009 0.000 0.231 115 G C 0.981 175.609 174.900 -0.452 0.000 1.242 115 G CA 0.434 45.391 45.100 -0.238 0.000 0.789 115 G HN 0.409 nan 8.290 nan 0.000 0.517 116 I N 1.303 121.418 120.570 -0.758 0.000 2.113 116 I HA -0.248 3.917 4.170 -0.009 0.000 0.242 116 I C 1.877 177.686 176.117 -0.513 0.000 1.057 116 I CA 2.766 63.431 61.300 -1.057 0.000 1.314 116 I CB -0.175 37.414 38.000 -0.685 0.000 1.022 116 I HN 0.511 nan 8.210 nan 0.000 0.408 117 N N -0.767 117.754 118.700 -0.299 0.000 2.214 117 N HA 0.168 4.902 4.740 -0.009 0.000 0.214 117 N C -0.691 174.741 175.510 -0.129 0.000 1.132 117 N CA -0.393 52.551 53.050 -0.176 0.000 0.856 117 N CB 1.101 39.508 38.487 -0.132 0.000 1.020 117 N HN 0.052 nan 8.380 nan 0.000 0.509 118 V N 1.571 121.402 119.914 -0.137 0.000 2.509 118 V HA 0.136 4.251 4.120 -0.009 0.000 0.284 118 V C 0.458 176.532 176.094 -0.032 0.000 1.047 118 V CA -0.623 61.626 62.300 -0.084 0.000 0.952 118 V CB 1.444 33.212 31.823 -0.092 0.000 0.988 118 V HN 0.100 nan 8.190 nan 0.000 0.469 119 K N 3.446 123.835 120.400 -0.018 0.000 2.167 119 K HA 0.195 4.510 4.320 -0.009 0.000 0.275 119 K C 0.406 177.014 176.600 0.014 0.000 1.103 119 K CA -0.067 56.225 56.287 0.009 0.000 0.963 119 K CB -0.148 32.356 32.500 0.007 0.000 1.243 119 K HN 0.979 nan 8.250 nan 0.000 0.407 120 C N -0.576 118.744 119.300 0.034 0.000 3.512 120 C HA 0.336 4.791 4.460 -0.009 0.000 0.276 120 C C 0.137 175.133 174.990 0.011 0.000 1.592 120 C CA -0.730 58.314 59.018 0.043 0.000 1.803 120 C CB -0.776 27.049 27.740 0.141 0.000 2.996 120 C HN 0.250 nan 8.230 nan 0.000 0.590 121 V N 2.072 121.980 119.914 -0.010 0.000 2.495 121 V HA 0.510 4.625 4.120 -0.009 0.000 0.298 121 V C -0.550 175.510 176.094 -0.057 0.000 1.031 121 V CA -0.117 62.133 62.300 -0.083 0.000 0.871 121 V CB 1.989 33.713 31.823 -0.165 0.000 0.988 121 V HN 0.295 nan 8.190 nan 0.000 0.432 122 K N 4.398 124.756 120.400 -0.070 0.000 2.281 122 K HA 0.566 4.881 4.320 -0.009 0.000 0.272 122 K C -1.508 175.111 176.600 0.032 0.000 1.048 122 K CA -0.175 56.103 56.287 -0.015 0.000 0.898 122 K CB 0.615 33.102 32.500 -0.021 0.000 1.128 122 K HN 0.440 nan 8.250 nan 0.000 0.460 123 F N 4.599 124.474 119.950 -0.125 0.000 2.561 123 F HA 0.352 4.874 4.527 -0.009 0.000 0.313 123 F C -0.431 175.351 175.800 -0.029 0.000 1.126 123 F CA -0.919 57.020 58.000 -0.102 0.000 0.918 123 F CB 1.238 40.170 39.000 -0.112 0.000 1.199 123 F HN 0.728 nan 8.300 nan 0.000 0.444 124 N N 3.986 122.325 118.700 -0.602 0.000 2.721 124 N HA -0.274 4.461 4.740 -0.009 0.000 0.249 124 N C 0.132 175.513 175.510 -0.215 0.000 1.072 124 N CA 1.671 54.418 53.050 -0.504 0.000 0.710 124 N CB -1.270 36.816 38.487 -0.668 0.000 0.993 124 N HN 0.896 nan 8.380 nan 0.000 0.547 125 D N -2.346 117.979 120.400 -0.125 0.000 3.059 125 D HA -0.196 4.439 4.640 -0.009 0.000 0.220 125 D C -0.784 175.494 176.300 -0.036 0.000 1.169 125 D CA 1.452 55.414 54.000 -0.063 0.000 0.902 125 D CB -0.270 40.494 40.800 -0.060 0.000 1.116 125 D HN 0.444 nan 8.370 nan 0.000 0.417 126 Q N -0.173 119.613 119.800 -0.023 0.000 2.345 126 Q HA 0.537 4.871 4.340 -0.009 0.000 0.268 126 Q C -0.434 175.594 176.000 0.048 0.000 1.054 126 Q CA -0.981 54.833 55.803 0.018 0.000 0.835 126 Q CB 1.797 30.558 28.738 0.037 0.000 1.339 126 Q HN 0.286 nan 8.270 nan 0.000 0.447 127 L N 4.354 125.605 121.223 0.046 0.000 2.283 127 L HA 0.445 4.779 4.340 -0.009 0.000 0.287 127 L C -0.459 176.463 176.870 0.086 0.000 1.073 127 L CA 0.133 55.000 54.840 0.046 0.000 0.822 127 L CB -0.113 41.960 42.059 0.022 0.000 1.186 127 L HN 0.618 nan 8.230 nan 0.000 0.436 128 I N 0.858 121.493 120.570 0.109 0.000 3.322 128 I HA 0.758 4.923 4.170 -0.009 0.000 0.313 128 I C -0.287 175.907 176.117 0.128 0.000 1.129 128 I CA -0.832 60.579 61.300 0.185 0.000 0.963 128 I CB 2.048 40.247 38.000 0.331 0.000 1.273 128 I HN 0.526 nan 8.210 nan 0.000 0.473 129 S N 0.241 116.036 115.700 0.159 0.000 2.646 129 S HA 0.531 4.996 4.470 -0.009 0.000 0.276 129 S C -2.146 172.522 174.600 0.112 0.000 1.222 129 S CA -1.158 57.089 58.200 0.077 0.000 1.014 129 S CB 1.328 64.536 63.200 0.014 0.000 0.991 129 S HN 0.560 nan 8.310 nan 0.000 0.533 130 P HA -0.080 nan 4.420 nan 0.000 0.216 130 P C 1.359 178.761 177.300 0.169 0.000 1.150 130 P CA 1.113 64.293 63.100 0.133 0.000 0.837 130 P CB 0.101 31.797 31.700 -0.007 0.000 0.786 131 K N -1.014 119.391 120.400 0.009 0.000 2.057 131 K HA -0.217 4.097 4.320 -0.009 0.000 0.207 131 K C 2.190 178.915 176.600 0.209 0.000 1.049 131 K CA 1.329 57.661 56.287 0.074 0.000 0.931 131 K CB -0.521 31.960 32.500 -0.031 0.000 0.714 131 K HN 0.223 nan 8.250 nan 0.000 0.440 132 H N -1.058 118.075 119.070 0.106 0.000 2.321 132 H HA -0.173 4.378 4.556 -0.008 0.000 0.300 132 H C 2.078 177.542 175.328 0.226 0.000 1.087 132 H CA 1.480 57.630 56.048 0.170 0.000 1.319 132 H CB -0.024 29.827 29.762 0.147 0.000 1.379 132 H HN 0.241 nan 8.280 nan 0.000 0.501 133 F N 1.319 121.281 119.950 0.020 0.000 2.095 133 F HA -0.210 4.312 4.527 -0.010 0.000 0.298 133 F C 2.229 177.943 175.800 -0.143 0.000 1.104 133 F CA 1.343 59.239 58.000 -0.175 0.000 1.232 133 F CB -0.832 38.066 39.000 -0.171 0.000 0.987 133 F HN -0.024 nan 8.300 nan 0.000 0.475 134 V N 0.078 119.925 119.914 -0.113 0.000 2.427 134 V HA -0.305 3.810 4.120 -0.009 0.000 0.248 134 V C 2.388 178.420 176.094 -0.103 0.000 1.051 134 V CA 2.173 64.357 62.300 -0.193 0.000 1.048 134 V CB -1.129 30.721 31.823 0.045 0.000 0.666 134 V HN 0.542 nan 8.190 nan 0.000 0.456 135 H N 0.451 119.499 119.070 -0.036 0.000 2.321 135 H HA -0.121 4.430 4.556 -0.009 0.000 0.300 135 H C 1.979 177.288 175.328 -0.032 0.000 1.087 135 H CA 2.001 58.054 56.048 0.009 0.000 1.319 135 H CB -0.337 29.489 29.762 0.108 0.000 1.379 135 H HN 0.337 nan 8.280 nan 0.000 0.501 136 L N -0.549 120.480 121.223 -0.323 0.000 2.093 136 L HA -0.041 4.294 4.340 -0.009 0.000 0.208 136 L C 2.600 179.305 176.870 -0.275 0.000 1.085 136 L CA 1.184 55.826 54.840 -0.330 0.000 0.755 136 L CB -0.464 41.530 42.059 -0.108 0.000 0.904 136 L HN 0.470 nan 8.230 nan 0.000 0.435 137 A N -0.712 121.871 122.820 -0.394 0.000 2.169 137 A HA 0.231 4.546 4.320 -0.009 0.000 0.210 137 A C 1.990 179.398 177.584 -0.293 0.000 1.168 137 A CA 0.717 52.521 52.037 -0.387 0.000 0.813 137 A CB -0.211 18.356 19.000 -0.722 0.000 0.861 137 A HN 0.363 nan 8.150 nan 0.000 0.481 138 G N -1.751 106.892 108.800 -0.261 0.000 3.233 138 G HA2 0.383 4.337 3.960 -0.009 0.000 0.234 138 G HA3 0.383 4.337 3.960 -0.009 0.000 0.234 138 G C 0.846 175.688 174.900 -0.096 0.000 1.137 138 G CA 0.911 45.916 45.100 -0.158 0.000 0.763 138 G HN 1.310 nan 8.290 nan 0.000 0.549 139 K N -0.344 119.987 120.400 -0.115 0.000 3.071 139 K HA -0.186 4.129 4.320 -0.009 0.000 0.265 139 K C 1.156 177.750 176.600 -0.009 0.000 1.060 139 K CA 1.319 57.565 56.287 -0.069 0.000 0.767 139 K CB -2.938 nan 32.500 nan 0.000 1.241 139 K HN 1.378 nan 8.250 nan 0.000 0.486 140 S N -1.333 114.387 115.700 0.035 0.000 3.587 140 S HA -0.157 4.308 4.470 -0.009 0.000 0.337 140 S C 0.637 175.277 174.600 0.066 0.000 1.119 140 S CA 0.984 59.254 58.200 0.118 0.000 0.976 140 S CB -1.690 61.598 63.200 0.147 0.000 0.922 140 S HN 1.379 nan 8.310 nan 0.000 0.503 141 T N 1.866 116.442 114.554 0.036 0.000 2.910 141 T HA 0.409 4.754 4.350 -0.009 0.000 0.293 141 T C 0.318 175.040 174.700 0.037 0.000 1.015 141 T CA -0.532 61.584 62.100 0.026 0.000 1.094 141 T CB 0.812 69.683 68.868 0.005 0.000 0.968 141 T HN 0.273 nan 8.240 nan 0.000 0.521 142 L N 3.886 125.129 121.223 0.032 0.000 2.462 142 L HA 0.403 4.738 4.340 -0.009 0.000 0.283 142 L C 0.083 176.973 176.870 0.033 0.000 1.166 142 L CA 0.674 55.537 54.840 0.038 0.000 0.964 142 L CB -0.927 41.151 42.059 0.031 0.000 1.294 142 L HN 0.529 nan 8.230 nan 0.000 0.449 143 K N 3.309 123.735 120.400 0.045 0.000 2.571 143 K HA 0.191 4.506 4.320 -0.009 0.000 0.252 143 K C -1.226 175.412 176.600 0.062 0.000 0.956 143 K CA -0.714 55.594 56.287 0.035 0.000 0.822 143 K CB 1.124 33.633 32.500 0.016 0.000 1.286 143 K HN 0.504 nan 8.250 nan 0.000 0.439 144 D N 4.134 124.562 120.400 0.046 0.000 2.525 144 D HA -0.133 4.502 4.640 -0.009 0.000 0.235 144 D C 1.483 177.815 176.300 0.053 0.000 1.137 144 D CA 0.057 54.093 54.000 0.060 0.000 0.868 144 D CB 0.518 41.296 40.800 -0.036 0.000 1.180 144 D HN 0.576 nan 8.370 nan 0.000 0.465 145 W N 4.228 125.570 121.300 0.071 0.000 2.331 145 W HA -0.215 4.441 4.660 -0.007 0.000 0.291 145 W C 0.939 177.514 176.519 0.094 0.000 1.214 145 W CA 0.738 58.135 57.345 0.086 0.000 1.228 145 W CB -0.785 28.750 29.460 0.125 0.000 1.135 145 W HN 0.407 nan 8.180 nan 0.000 0.537 146 K N 0.589 120.476 120.400 -0.854 0.000 2.148 146 K HA -0.087 4.228 4.320 -0.009 0.000 0.204 146 K C 2.353 178.774 176.600 -0.298 0.000 1.050 146 K CA 1.593 57.422 56.287 -0.763 0.000 0.942 146 K CB -0.261 31.735 32.500 -0.839 0.000 0.724 146 K HN 0.136 nan 8.250 nan 0.000 0.446 147 R N 0.073 120.453 120.500 -0.199 0.000 2.161 147 R HA 0.088 4.423 4.340 -0.009 0.000 0.213 147 R C 2.182 178.449 176.300 -0.054 0.000 1.055 147 R CA 0.763 56.801 56.100 -0.104 0.000 0.996 147 R CB 0.024 30.277 30.300 -0.077 0.000 0.901 147 R HN 0.126 nan 8.270 nan 0.000 0.456 148 A N 0.948 123.753 122.820 -0.025 0.000 2.016 148 A HA 0.098 4.413 4.320 -0.009 0.000 0.217 148 A C 1.053 178.636 177.584 -0.001 0.000 1.162 148 A CA 0.435 52.466 52.037 -0.010 0.000 0.662 148 A CB 0.065 19.070 19.000 0.008 0.000 0.812 148 A HN 0.070 nan 8.150 nan 0.000 0.450 149 I N 1.035 121.631 120.570 0.044 0.000 2.396 149 I HA 0.289 4.453 4.170 -0.009 0.000 0.292 149 I C -0.019 176.123 176.117 0.042 0.000 0.999 149 I CA -0.563 60.795 61.300 0.097 0.000 1.310 149 I CB 1.017 39.148 38.000 0.220 0.000 1.404 149 I HN 0.153 nan 8.210 nan 0.000 0.496 150 R N 6.112 126.641 120.500 0.048 0.000 2.711 150 R HA 0.631 4.966 4.340 -0.009 0.000 0.284 150 R C -1.146 175.163 176.300 0.014 0.000 0.968 150 R CA -0.971 55.136 56.100 0.012 0.000 0.924 150 R CB 2.520 32.822 30.300 0.004 0.000 1.162 150 R HN 0.547 nan 8.270 nan 0.000 0.465 151 L N 0.774 121.985 121.223 -0.021 0.000 2.372 151 L HA 0.360 4.695 4.340 -0.009 0.000 0.273 151 L C 0.574 177.409 176.870 -0.059 0.000 0.989 151 L CA 0.201 55.016 54.840 -0.042 0.000 0.841 151 L CB 1.564 43.577 42.059 -0.077 0.000 1.225 151 L HN 0.943 nan 8.230 nan 0.000 0.414 152 G N 2.924 111.696 108.800 -0.046 0.000 2.179 152 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.257 152 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.257 152 G C 0.944 175.822 174.900 -0.037 0.000 1.010 152 G CA 0.432 45.502 45.100 -0.049 0.000 0.736 152 G HN 1.735 nan 8.290 nan 0.000 0.513 153 G N -1.497 107.288 108.800 -0.024 0.000 2.225 153 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.254 153 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.254 153 G C 0.447 175.331 174.900 -0.027 0.000 0.988 153 G CA 0.514 45.602 45.100 -0.020 0.000 0.625 153 G HN 1.355 nan 8.290 nan 0.000 0.527 154 I N 1.548 122.095 120.570 -0.038 0.000 2.396 154 I HA 0.381 4.546 4.170 -0.009 0.000 0.292 154 I C 1.114 177.204 176.117 -0.044 0.000 0.999 154 I CA -0.722 60.552 61.300 -0.043 0.000 1.310 154 I CB 1.524 39.492 38.000 -0.055 0.000 1.404 154 I HN 0.226 nan 8.210 nan 0.000 0.496 155 M N 5.437 125.010 119.600 -0.045 0.000 2.303 155 M HA -0.028 4.447 4.480 -0.009 0.000 0.350 155 M C 0.843 177.103 176.300 -0.066 0.000 1.518 155 M CA -0.054 55.215 55.300 -0.052 0.000 1.070 155 M CB 0.649 33.217 32.600 -0.054 0.000 1.910 155 M HN 0.628 nan 8.290 nan 0.000 0.458 156 L N 5.157 126.338 121.223 -0.071 0.000 2.079 156 L HA -0.182 4.153 4.340 -0.009 0.000 0.210 156 L C 2.267 179.063 176.870 -0.124 0.000 1.081 156 L CA 2.011 56.800 54.840 -0.086 0.000 0.752 156 L CB -0.686 41.327 42.059 -0.076 0.000 0.896 156 L HN 0.866 nan 8.230 nan 0.000 0.433 157 R N 0.177 120.583 120.500 -0.158 0.000 2.091 157 R HA -0.174 4.161 4.340 -0.009 0.000 0.238 157 R C 2.173 178.410 176.300 -0.106 0.000 1.136 157 R CA 1.916 57.916 56.100 -0.168 0.000 0.959 157 R CB -0.370 29.830 30.300 -0.166 0.000 0.856 157 R HN 0.401 nan 8.270 nan 0.000 0.437 158 K N -0.448 119.903 120.400 -0.082 0.000 2.097 158 K HA -0.066 4.249 4.320 -0.009 0.000 0.205 158 K C 2.198 178.765 176.600 -0.055 0.000 1.050 158 K CA 1.796 58.047 56.287 -0.060 0.000 0.938 158 K CB -0.138 32.332 32.500 -0.051 0.000 0.718 158 K HN 0.244 nan 8.250 nan 0.000 0.442 159 M N 0.184 119.747 119.600 -0.062 0.000 2.132 159 M HA -0.126 4.349 4.480 -0.009 0.000 0.263 159 M C 2.253 178.525 176.300 -0.046 0.000 1.065 159 M CA 1.610 56.877 55.300 -0.056 0.000 1.122 159 M CB -0.198 32.364 32.600 -0.065 0.000 1.365 159 M HN 0.160 nan 8.290 nan 0.000 0.411 160 M N -0.278 119.286 119.600 -0.060 0.000 2.156 160 M HA -0.169 4.306 4.480 -0.009 0.000 0.264 160 M C 1.341 177.616 176.300 -0.041 0.000 1.067 160 M CA 1.224 56.486 55.300 -0.064 0.000 1.131 160 M CB -0.596 31.933 32.600 -0.118 0.000 1.368 160 M HN 0.135 nan 8.290 nan 0.000 0.416 161 D N 0.252 120.626 120.400 -0.043 0.000 2.178 161 D HA -0.085 4.550 4.640 -0.009 0.000 0.201 161 D C 1.718 178.011 176.300 -0.012 0.000 0.980 161 D CA 1.182 55.169 54.000 -0.023 0.000 0.842 161 D CB -0.115 40.668 40.800 -0.028 0.000 0.948 161 D HN 0.197 nan 8.370 nan 0.000 0.472 162 S N -1.094 114.595 115.700 -0.019 0.000 2.575 162 S HA 0.269 4.734 4.470 -0.009 0.000 0.215 162 S C 1.517 176.114 174.600 -0.006 0.000 0.966 162 S CA 0.470 58.662 58.200 -0.013 0.000 0.911 162 S CB 0.713 63.900 63.200 -0.021 0.000 0.780 162 S HN 0.420 nan 8.310 nan 0.000 0.514 163 G N 1.765 110.565 108.800 0.000 0.000 2.153 163 G HA2 -0.327 3.628 3.960 -0.009 0.000 0.252 163 G HA3 -0.327 3.628 3.960 -0.009 0.000 0.252 163 G C 0.520 175.426 174.900 0.010 0.000 0.994 163 G CA 0.481 45.591 45.100 0.017 0.000 0.698 163 G HN 0.548 nan 8.290 nan 0.000 0.521 164 Q N -0.945 118.848 119.800 -0.012 0.000 2.472 164 Q HA 0.500 4.835 4.340 -0.009 0.000 0.208 164 Q C 1.070 177.046 176.000 -0.039 0.000 0.958 164 Q CA 1.027 56.811 55.803 -0.032 0.000 0.932 164 Q CB 0.675 29.382 28.738 -0.051 0.000 1.007 164 Q HN 0.779 nan 8.270 nan 0.000 0.508 165 I N -0.662 119.908 120.570 0.000 0.000 2.828 165 I HA 0.266 4.431 4.170 -0.009 0.000 0.295 165 I C -2.165 174.020 176.117 0.114 0.000 1.459 165 I CA -0.703 60.628 61.300 0.053 0.000 1.015 165 I CB 2.443 40.464 38.000 0.034 0.000 1.345 165 I HN -0.176 nan 8.210 nan 0.000 0.449 166 D N 3.520 124.072 120.400 0.254 0.000 2.596 166 D HA 0.438 5.073 4.640 -0.009 0.000 0.262 166 D C -1.197 175.270 176.300 0.278 0.000 1.210 166 D CA -0.230 53.851 54.000 0.136 0.000 0.873 166 D CB 1.725 42.650 40.800 0.208 0.000 1.408 166 D HN 0.243 nan 8.370 nan 0.000 0.441 167 F N 1.003 120.981 119.950 0.047 0.000 2.553 167 F HA 0.109 4.632 4.527 -0.007 0.000 0.356 167 F C 0.598 176.361 175.800 -0.062 0.000 1.142 167 F CA -0.292 57.558 58.000 -0.250 0.000 1.322 167 F CB 0.287 38.893 39.000 -0.657 0.000 1.126 167 F HN 0.222 nan 8.300 nan 0.000 0.599 168 Y N 3.707 123.833 120.300 -0.289 0.000 2.721 168 Y HA -0.058 4.486 4.550 -0.009 0.000 0.329 168 Y C 0.707 176.498 175.900 -0.182 0.000 1.211 168 Y CA -0.485 57.244 58.100 -0.619 0.000 1.512 168 Y CB 0.148 38.049 38.460 -0.932 0.000 1.249 168 Y HN 0.583 nan 8.280 nan 0.000 0.549 169 Q N 3.500 122.958 119.800 -0.570 0.000 2.461 169 Q HA -0.397 3.938 4.340 -0.009 0.000 0.273 169 Q C 1.224 177.186 176.000 -0.063 0.000 1.163 169 Q CA 1.580 57.144 55.803 -0.399 0.000 0.929 169 Q CB -2.177 26.190 28.738 -0.620 0.000 1.334 169 Q HN 1.092 nan 8.270 nan 0.000 0.499 170 H N 0.957 120.005 119.070 -0.037 0.000 2.422 170 H HA -0.140 4.410 4.556 -0.009 0.000 0.298 170 H C 1.683 177.018 175.328 0.012 0.000 1.098 170 H CA 1.450 57.524 56.048 0.043 0.000 1.315 170 H CB 0.516 30.379 29.762 0.170 0.000 1.382 170 H HN 0.543 nan 8.280 nan 0.000 0.523 171 D N 0.120 120.545 120.400 0.042 0.000 2.263 171 D HA -0.144 4.491 4.640 -0.009 0.000 0.208 171 D C 1.361 177.634 176.300 -0.046 0.000 0.971 171 D CA 0.893 54.869 54.000 -0.040 0.000 0.867 171 D CB -0.030 40.761 40.800 -0.014 0.000 0.929 171 D HN 0.314 nan 8.370 nan 0.000 0.492 172 K N -0.190 120.188 120.400 -0.036 0.000 2.425 172 K HA 0.213 4.528 4.320 -0.009 0.000 0.201 172 K C -0.038 176.542 176.600 -0.032 0.000 1.128 172 K CA 0.040 56.301 56.287 -0.042 0.000 1.000 172 K CB 2.301 34.766 32.500 -0.057 0.000 0.961 172 K HN 0.040 nan 8.250 nan 0.000 0.555 173 V N 1.595 121.504 119.914 -0.009 0.000 2.398 173 V HA 0.251 4.366 4.120 -0.009 0.000 0.282 173 V C -0.943 175.193 176.094 0.070 0.000 1.014 173 V CA -1.044 61.255 62.300 -0.002 0.000 0.838 173 V CB 1.672 33.473 31.823 -0.037 0.000 1.018 173 V HN 0.170 nan 8.190 nan 0.000 0.432 174 C N 4.005 123.331 119.300 0.043 0.000 2.535 174 C HA 0.571 5.026 4.460 -0.009 0.000 0.319 174 C C 1.590 176.581 174.990 0.001 0.000 1.171 174 C CA 0.270 59.339 59.018 0.085 0.000 1.394 174 C CB 1.821 29.597 27.740 0.060 0.000 1.990 174 C HN 0.975 nan 8.230 nan 0.000 0.466 175 S N 2.608 118.285 115.700 -0.037 0.000 2.558 175 S HA 0.078 4.543 4.470 -0.009 0.000 0.217 175 S C 0.599 175.186 174.600 -0.021 0.000 0.975 175 S CA 0.847 59.014 58.200 -0.055 0.000 0.912 175 S CB -0.793 62.343 63.200 -0.107 0.000 0.776 175 S HN 0.998 nan 8.310 nan 0.000 0.526 176 N N 0.584 119.291 118.700 0.011 0.000 2.776 176 N HA -0.149 4.586 4.740 -0.009 0.000 0.250 176 N C 0.165 175.691 175.510 0.026 0.000 1.112 176 N CA 0.962 54.026 53.050 0.023 0.000 0.733 176 N CB -1.744 36.747 38.487 0.007 0.000 1.097 176 N HN 0.787 nan 8.380 nan 0.000 0.558 177 T N -4.120 110.451 114.554 0.028 0.000 3.209 177 T HA 0.287 4.631 4.350 -0.009 0.000 0.295 177 T C 0.959 175.703 174.700 0.073 0.000 0.977 177 T CA 0.133 62.254 62.100 0.035 0.000 0.922 177 T CB -0.682 68.189 68.868 0.006 0.000 1.152 177 T HN 0.400 nan 8.240 nan 0.000 0.527 178 C N 0.000 119.366 119.300 0.109 0.000 2.653 178 C HA 0.000 4.455 4.460 -0.009 0.000 0.325 178 C CA 0.000 59.141 59.018 0.205 0.000 1.963 178 C CB 0.000 27.936 27.740 0.327 0.000 2.134 178 C HN 0.000 nan 8.230 nan 0.000 0.568