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 1oxq_1_C DATA FIRST_RESID 71 DATA SEQUENCE AGATLSRGPA FPGMGSEELR LASFYDWPLT AEVPPELLAA AGFFHTGHQD DATA SEQUENCE KVRCFFCYGG LQSWKRGDDP WTEHAKWFPS CQFLLRSKGR DFVHSVQETH DATA SEQUENCE S 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 71 A HA 0.000 nan 4.320 nan 0.000 0.244 71 A C 0.000 177.595 177.584 0.019 0.000 1.274 71 A CA 0.000 52.047 52.037 0.017 0.000 0.836 71 A CB 0.000 19.011 19.000 0.018 0.000 0.831 72 G N -0.107 108.706 108.800 0.022 0.000 3.414 72 G HA2 0.649 4.609 3.960 0.000 0.000 0.189 72 G HA3 0.649 4.609 3.960 0.000 0.000 0.189 72 G C 0.603 175.519 174.900 0.026 0.000 1.329 72 G CA 0.533 45.646 45.100 0.023 0.000 0.851 72 G HN 1.532 nan 8.290 nan 0.000 0.671 73 A N -0.136 122.702 122.820 0.029 0.000 2.507 73 A HA 0.519 4.839 4.320 0.000 0.000 0.235 73 A C 0.749 178.356 177.584 0.038 0.000 1.070 73 A CA 1.074 53.131 52.037 0.033 0.000 0.768 73 A CB -0.462 18.559 19.000 0.035 0.000 1.011 73 A HN 1.404 nan 8.150 nan 0.000 0.502 74 T N -0.277 114.302 114.554 0.042 0.000 2.924 74 T HA 0.566 4.916 4.350 0.000 0.000 0.291 74 T C -0.266 174.471 174.700 0.061 0.000 1.045 74 T CA -0.962 61.168 62.100 0.049 0.000 1.015 74 T CB 0.763 69.658 68.868 0.045 0.000 1.103 74 T HN 0.379 nan 8.240 nan 0.000 0.496 75 L N 2.685 123.953 121.223 0.075 0.000 2.499 75 L HA 0.267 4.607 4.340 0.000 0.000 0.273 75 L C 0.888 177.819 176.870 0.101 0.000 1.195 75 L CA 0.530 55.429 54.840 0.099 0.000 0.882 75 L CB 0.167 42.299 42.059 0.122 0.000 1.133 75 L HN 0.892 nan 8.230 nan 0.000 0.483 76 S N 4.446 120.204 115.700 0.096 0.000 2.585 76 S HA 0.228 4.699 4.470 0.000 0.000 0.273 76 S C 1.306 175.988 174.600 0.137 0.000 1.339 76 S CA -0.500 57.751 58.200 0.084 0.000 1.028 76 S CB 0.698 63.923 63.200 0.043 0.000 0.906 76 S HN 0.494 nan 8.310 nan 0.000 0.528 77 R N 0.880 121.458 120.500 0.130 0.000 2.254 77 R HA 0.102 4.442 4.340 0.000 0.000 0.195 77 R C 1.194 177.610 176.300 0.194 0.000 0.957 77 R CA 0.062 56.294 56.100 0.221 0.000 1.024 77 R CB -0.030 30.370 30.300 0.167 0.000 0.952 77 R HN 0.673 nan 8.270 nan 0.000 0.484 78 G N 2.738 111.541 108.800 0.005 0.000 2.406 78 G HA2 0.251 4.212 3.960 0.000 0.000 0.251 78 G HA3 0.251 4.212 3.960 0.000 0.000 0.251 78 G C -2.469 172.110 174.900 -0.534 0.000 1.271 78 G CA -0.875 44.148 45.100 -0.129 0.000 0.859 78 G HN -0.067 nan 8.290 nan 0.000 0.540 79 P HA 0.208 nan 4.420 nan 0.000 0.271 79 P C 0.832 177.889 177.300 -0.406 0.000 1.216 79 P CA 0.026 62.567 63.100 -0.931 0.000 0.776 79 P CB 1.256 32.856 31.700 -0.166 0.000 0.881 80 A N 2.955 125.574 122.820 -0.336 0.000 1.902 80 A HA -0.125 4.195 4.320 0.000 0.000 0.217 80 A C 0.784 178.386 177.584 0.030 0.000 1.181 80 A CA 1.482 53.436 52.037 -0.138 0.000 0.623 80 A CB -0.815 18.163 19.000 -0.037 0.000 0.818 80 A HN 0.518 nan 8.150 nan 0.000 0.443 81 F N -0.180 119.792 119.950 0.037 0.000 2.686 81 F HA 0.465 4.992 4.527 0.000 0.000 0.365 81 F C -2.517 173.360 175.800 0.128 0.000 1.196 81 F CA -3.434 54.614 58.000 0.080 0.000 1.198 81 F CB 1.365 40.454 39.000 0.148 0.000 1.454 81 F HN -0.024 nan 8.300 nan 0.000 0.539 82 P HA -0.076 nan 4.420 nan 0.000 0.216 82 P C 1.855 179.198 177.300 0.071 0.000 1.150 82 P CA 1.740 64.972 63.100 0.220 0.000 0.837 82 P CB 0.169 31.951 31.700 0.137 0.000 0.786 83 G N -0.323 108.533 108.800 0.094 0.000 2.469 83 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 83 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 83 G C 1.252 175.881 174.900 -0.452 0.000 1.136 83 G CA 0.815 45.834 45.100 -0.134 0.000 0.759 83 G HN 0.176 nan 8.290 nan 0.000 0.562 84 M N 1.654 120.804 119.600 -0.750 0.000 2.568 84 M HA 0.174 4.654 4.480 0.000 0.000 0.226 84 M C 2.387 178.214 176.300 -0.789 0.000 1.148 84 M CA 0.009 54.855 55.300 -0.756 0.000 1.007 84 M CB -0.238 31.759 32.600 -1.005 0.000 1.651 84 M HN 0.228 nan 8.290 nan 0.000 0.488 85 G N 0.063 108.409 108.800 -0.756 0.000 2.470 85 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 85 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 85 G C 0.831 175.295 174.900 -0.726 0.000 1.121 85 G CA 0.370 44.808 45.100 -1.103 0.000 0.766 85 G HN 0.500 nan 8.290 nan 0.000 0.553 86 S N -0.174 115.248 115.700 -0.462 0.000 2.489 86 S HA 0.211 4.681 4.470 0.000 0.000 0.277 86 S C 1.128 175.570 174.600 -0.263 0.000 1.230 86 S CA -0.235 57.795 58.200 -0.284 0.000 1.053 86 S CB 1.563 64.649 63.200 -0.190 0.000 0.955 86 S HN 0.419 nan 8.310 nan 0.000 0.488 87 E N 3.316 123.410 120.200 -0.178 0.000 2.110 87 E HA -0.189 4.161 4.350 0.000 0.000 0.193 87 E C 1.552 178.112 176.600 -0.067 0.000 0.988 87 E CA 1.354 57.691 56.400 -0.105 0.000 0.804 87 E CB -0.053 29.627 29.700 -0.033 0.000 0.745 87 E HN 0.911 nan 8.360 nan 0.000 0.458 88 E N 0.272 120.433 120.200 -0.065 0.000 2.049 88 E HA -0.233 4.117 4.350 0.000 0.000 0.198 88 E C 2.257 178.831 176.600 -0.044 0.000 1.007 88 E CA 1.434 57.807 56.400 -0.044 0.000 0.809 88 E CB -0.106 29.566 29.700 -0.047 0.000 0.749 88 E HN 0.328 nan 8.360 nan 0.000 0.450 89 L N 0.199 121.368 121.223 -0.091 0.000 2.083 89 L HA -0.199 4.142 4.340 0.000 0.000 0.209 89 L C 2.637 179.458 176.870 -0.081 0.000 1.083 89 L CA 1.124 55.898 54.840 -0.110 0.000 0.752 89 L CB -0.440 41.505 42.059 -0.191 0.000 0.899 89 L HN 0.118 nan 8.230 nan 0.000 0.433 90 R N -0.143 120.314 120.500 -0.071 0.000 2.066 90 R HA -0.137 4.204 4.340 0.000 0.000 0.232 90 R C 2.323 178.761 176.300 0.230 0.000 1.131 90 R CA 1.095 57.230 56.100 0.059 0.000 0.955 90 R CB -0.401 29.938 30.300 0.065 0.000 0.851 90 R HN 0.334 nan 8.270 nan 0.000 0.432 91 L N 0.552 121.865 121.223 0.150 0.000 2.017 91 L HA -0.187 4.153 4.340 0.000 0.000 0.208 91 L C 2.490 179.496 176.870 0.226 0.000 1.073 91 L CA 1.537 56.481 54.840 0.174 0.000 0.745 91 L CB -0.558 41.520 42.059 0.031 0.000 0.894 91 L HN 0.241 nan 8.230 nan 0.000 0.432 92 A N -0.208 122.691 122.820 0.131 0.000 1.948 92 A HA -0.280 4.040 4.320 0.000 0.000 0.220 92 A C 2.381 180.104 177.584 0.231 0.000 1.177 92 A CA 2.101 54.221 52.037 0.140 0.000 0.636 92 A CB -0.849 18.184 19.000 0.055 0.000 0.815 92 A HN 0.667 nan 8.150 nan 0.000 0.449 93 S N -1.378 114.417 115.700 0.158 0.000 2.469 93 S HA -0.077 4.393 4.470 0.000 0.000 0.238 93 S C 1.093 175.698 174.600 0.009 0.000 0.998 93 S CA 1.075 59.329 58.200 0.090 0.000 0.957 93 S CB -0.701 62.467 63.200 -0.054 0.000 0.764 93 S HN 0.403 nan 8.310 nan 0.000 0.514 94 F N 1.831 121.853 119.950 0.120 0.000 2.664 94 F HA 0.266 4.793 4.527 0.000 0.000 0.301 94 F C 1.577 177.427 175.800 0.084 0.000 1.126 94 F CA -1.098 56.918 58.000 0.026 0.000 1.373 94 F CB -0.664 38.201 39.000 -0.226 0.000 1.042 94 F HN 0.335 nan 8.300 nan 0.000 0.535 95 Y N -0.401 120.036 120.300 0.229 0.000 2.193 95 Y HA -0.254 4.296 4.550 0.000 0.000 0.285 95 Y C 1.433 177.450 175.900 0.195 0.000 1.166 95 Y CA 1.755 59.958 58.100 0.171 0.000 1.181 95 Y CB -0.821 37.702 38.460 0.104 0.000 0.976 95 Y HN 0.128 nan 8.280 nan 0.000 0.520 96 D N -0.365 119.745 120.400 -0.483 0.000 2.463 96 D HA -0.030 4.610 4.640 0.000 0.000 0.224 96 D C -0.217 176.115 176.300 0.054 0.000 1.174 96 D CA -0.495 53.352 54.000 -0.255 0.000 0.829 96 D CB -0.438 40.026 40.800 -0.560 0.000 0.993 96 D HN 0.466 nan 8.370 nan 0.000 0.497 97 W N 2.307 123.553 121.300 -0.090 0.000 2.347 97 W HA 0.149 4.809 4.660 0.000 0.000 0.333 97 W C -2.181 174.295 176.519 -0.072 0.000 1.383 97 W CA -1.504 55.753 57.345 -0.146 0.000 1.283 97 W CB 0.558 30.003 29.460 -0.026 0.000 1.253 97 W HN 0.065 nan 8.180 nan 0.000 0.563 98 P HA -0.082 nan 4.420 nan 0.000 0.266 98 P C 0.399 177.466 177.300 -0.388 0.000 1.195 98 P CA 0.494 63.344 63.100 -0.416 0.000 0.768 98 P CB 0.651 32.054 31.700 -0.495 0.000 0.838 99 L N 1.408 122.519 121.223 -0.187 0.000 2.591 99 L HA -0.008 4.332 4.340 0.000 0.000 0.228 99 L C 1.761 178.563 176.870 -0.113 0.000 1.133 99 L CA 0.822 55.595 54.840 -0.112 0.000 0.880 99 L CB -0.857 41.174 42.059 -0.047 0.000 1.033 99 L HN 0.431 nan 8.230 nan 0.000 0.450 100 T N -2.838 111.623 114.554 -0.155 0.000 3.113 100 T HA 0.257 4.607 4.350 0.000 0.000 0.256 100 T C 0.869 175.481 174.700 -0.148 0.000 1.131 100 T CA 0.247 62.272 62.100 -0.125 0.000 1.074 100 T CB -0.027 68.773 68.868 -0.112 0.000 0.944 100 T HN 0.191 nan 8.240 nan 0.000 0.516 101 A N 1.763 124.426 122.820 -0.262 0.000 2.276 101 A HA 0.536 4.856 4.320 0.000 0.000 0.300 101 A C 0.307 177.873 177.584 -0.029 0.000 1.235 101 A CA -0.787 51.107 52.037 -0.239 0.000 0.867 101 A CB 0.422 18.974 19.000 -0.747 0.000 1.137 101 A HN 0.356 nan 8.150 nan 0.000 0.527 102 E N 1.503 121.745 120.200 0.071 0.000 2.451 102 E HA 0.240 4.590 4.350 0.000 0.000 0.194 102 E C -0.608 176.071 176.600 0.131 0.000 1.027 102 E CA 0.117 56.572 56.400 0.091 0.000 0.914 102 E CB 0.687 30.428 29.700 0.069 0.000 1.054 102 E HN 0.328 nan 8.360 nan 0.000 0.461 103 V N 2.528 122.559 119.914 0.195 0.000 2.417 103 V HA 0.310 4.431 4.120 0.000 0.000 0.291 103 V C -2.329 173.779 176.094 0.023 0.000 1.024 103 V CA -2.517 59.840 62.300 0.094 0.000 0.861 103 V CB 1.659 33.504 31.823 0.036 0.000 0.985 103 V HN 0.017 nan 8.190 nan 0.000 0.436 104 P HA 0.202 nan 4.420 nan 0.000 0.268 104 P C -2.164 174.831 177.300 -0.508 0.000 1.204 104 P CA -1.283 61.706 63.100 -0.185 0.000 0.768 104 P CB 0.331 31.951 31.700 -0.134 0.000 0.842 105 P HA -0.207 nan 4.420 nan 0.000 0.216 105 P C 0.968 177.698 177.300 -0.951 0.000 1.150 105 P CA 1.549 63.853 63.100 -1.327 0.000 0.843 105 P CB -0.025 31.116 31.700 -0.932 0.000 0.787 106 E N -0.881 119.019 120.200 -0.499 0.000 2.153 106 E HA -0.150 4.200 4.350 0.000 0.000 0.194 106 E C 1.831 178.257 176.600 -0.291 0.000 0.988 106 E CA 0.780 56.993 56.400 -0.311 0.000 0.811 106 E CB -1.205 28.393 29.700 -0.169 0.000 0.746 106 E HN 0.139 nan 8.360 nan 0.000 0.466 107 L N 0.052 121.082 121.223 -0.323 0.000 2.056 107 L HA -0.071 4.269 4.340 0.000 0.000 0.207 107 L C 2.029 178.679 176.870 -0.366 0.000 1.078 107 L CA 1.408 56.090 54.840 -0.264 0.000 0.749 107 L CB -0.370 41.557 42.059 -0.220 0.000 0.901 107 L HN 0.156 nan 8.230 nan 0.000 0.433 108 L N -1.394 119.489 121.223 -0.567 0.000 2.027 108 L HA -0.173 4.167 4.340 0.000 0.000 0.206 108 L C 2.572 179.298 176.870 -0.239 0.000 1.074 108 L CA 1.277 55.796 54.840 -0.536 0.000 0.745 108 L CB -0.722 40.734 42.059 -1.005 0.000 0.898 108 L HN 0.265 nan 8.230 nan 0.000 0.433 109 A N -0.314 122.305 122.820 -0.335 0.000 1.969 109 A HA -0.097 4.223 4.320 0.000 0.000 0.218 109 A C 2.481 180.021 177.584 -0.074 0.000 1.169 109 A CA 1.457 53.440 52.037 -0.090 0.000 0.635 109 A CB -0.643 18.314 19.000 -0.073 0.000 0.810 109 A HN 0.393 nan 8.150 nan 0.000 0.445 110 A N -0.199 122.554 122.820 -0.112 0.000 1.972 110 A HA 0.233 4.553 4.320 0.000 0.000 0.219 110 A C 2.166 179.683 177.584 -0.111 0.000 1.169 110 A CA 1.648 53.689 52.037 0.006 0.000 0.635 110 A CB -0.690 18.349 19.000 0.065 0.000 0.810 110 A HN 1.079 nan 8.150 nan 0.000 0.446 111 A N -1.762 120.743 122.820 -0.525 0.000 2.302 111 A HA 0.434 4.755 4.320 0.000 0.000 0.219 111 A C 1.640 179.011 177.584 -0.355 0.000 1.243 111 A CA 1.074 52.426 52.037 -1.142 0.000 0.856 111 A CB -1.042 17.340 19.000 -1.030 0.000 0.893 111 A HN 1.839 nan 8.150 nan 0.000 0.491 112 G N -1.896 106.824 108.800 -0.134 0.000 2.175 112 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 112 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 112 G C -0.076 174.710 174.900 -0.191 0.000 0.982 112 G CA 0.080 45.051 45.100 -0.215 0.000 0.641 112 G HN 0.336 nan 8.290 nan 0.000 0.527 113 F N 1.152 121.115 119.950 0.021 0.000 2.394 113 F HA 0.696 5.223 4.527 0.000 0.000 0.340 113 F C 0.688 176.567 175.800 0.131 0.000 1.105 113 F CA -1.201 56.781 58.000 -0.030 0.000 1.124 113 F CB 0.775 39.702 39.000 -0.122 0.000 1.145 113 F HN 0.202 nan 8.300 nan 0.000 0.505 114 F N -0.426 119.641 119.950 0.195 0.000 2.538 114 F HA 0.495 5.022 4.527 0.000 0.000 0.325 114 F C -0.332 175.310 175.800 -0.263 0.000 1.066 114 F CA -1.314 56.645 58.000 -0.069 0.000 0.946 114 F CB 0.649 39.592 39.000 -0.095 0.000 1.199 114 F HN 0.508 nan 8.300 nan 0.000 0.473 115 H N 1.084 119.677 119.070 -0.796 0.000 2.722 115 H HA 0.128 4.684 4.556 0.000 0.000 0.328 115 H C 0.889 176.199 175.328 -0.030 0.000 1.067 115 H CA 0.323 56.027 56.048 -0.573 0.000 1.447 115 H CB 1.599 30.870 29.762 -0.819 0.000 1.469 115 H HN 0.979 nan 8.280 nan 0.000 0.544 116 T N 0.736 115.284 114.554 -0.009 0.000 3.043 116 T HA 0.144 4.494 4.350 0.000 0.000 0.263 116 T C 1.460 176.055 174.700 -0.175 0.000 1.094 116 T CA 0.696 62.836 62.100 0.067 0.000 1.127 116 T CB 0.324 69.277 68.868 0.141 0.000 0.905 116 T HN 0.859 nan 8.240 nan 0.000 0.490 117 G N 0.857 109.203 108.800 -0.756 0.000 2.352 117 G HA2 -0.145 3.815 3.960 0.000 0.000 0.204 117 G HA3 -0.145 3.815 3.960 0.000 0.000 0.204 117 G C -0.005 174.482 174.900 -0.688 0.000 1.004 117 G CA -0.214 44.394 45.100 -0.821 0.000 0.648 117 G HN 0.702 nan 8.290 nan 0.000 0.491 118 H N 1.807 120.745 119.070 -0.220 0.000 2.594 118 H HA 0.514 5.071 4.556 0.000 0.000 0.304 118 H C 1.124 176.486 175.328 0.057 0.000 1.068 118 H CA 0.279 56.295 56.048 -0.053 0.000 1.308 118 H CB 1.241 30.986 29.762 -0.028 0.000 1.409 118 H HN 0.451 nan 8.280 nan 0.000 0.460 119 Q N 1.335 121.215 119.800 0.134 0.000 1.932 119 Q HA -0.287 4.053 4.340 0.000 0.000 0.407 119 Q C 0.429 176.497 176.000 0.113 0.000 0.787 119 Q CA 2.105 57.953 55.803 0.076 0.000 0.852 119 Q CB -0.732 28.032 28.738 0.045 0.000 3.472 119 Q HN 0.913 nan 8.270 nan 0.000 0.793 120 D N 0.250 120.666 120.400 0.027 0.000 2.643 120 D HA 0.197 4.837 4.640 0.000 0.000 0.244 120 D C -0.828 175.750 176.300 0.463 0.000 1.257 120 D CA -0.152 53.815 54.000 -0.056 0.000 0.831 120 D CB -0.033 40.598 40.800 -0.281 0.000 1.043 120 D HN 0.256 nan 8.370 nan 0.000 0.488 121 K N 0.465 121.126 120.400 0.435 0.000 2.276 121 K HA 0.408 4.729 4.320 0.000 0.000 0.283 121 K C 0.145 176.962 176.600 0.361 0.000 1.044 121 K CA -0.647 55.837 56.287 0.330 0.000 0.944 121 K CB 2.085 34.690 32.500 0.174 0.000 1.012 121 K HN 0.129 nan 8.250 nan 0.000 0.472 122 V N 0.108 120.156 119.914 0.223 0.000 3.001 122 V HA 0.648 4.768 4.120 0.000 0.000 0.314 122 V C -0.612 175.364 176.094 -0.198 0.000 1.099 122 V CA -1.156 61.141 62.300 -0.005 0.000 0.989 122 V CB 2.095 33.924 31.823 0.009 0.000 1.040 122 V HN 0.683 nan 8.190 nan 0.000 0.434 123 R N 0.877 121.035 120.500 -0.571 0.000 2.744 123 R HA 0.557 4.897 4.340 0.000 0.000 0.279 123 R C -1.150 174.867 176.300 -0.470 0.000 0.977 123 R CA -0.401 55.319 56.100 -0.633 0.000 0.906 123 R CB 1.939 31.612 30.300 -1.046 0.000 1.197 123 R HN 1.030 nan 8.270 nan 0.000 0.463 124 C N 3.778 122.943 119.300 -0.225 0.000 2.593 124 C HA 0.173 4.633 4.460 0.000 0.000 0.409 124 C C 2.098 177.147 174.990 0.098 0.000 1.304 124 C CA -0.541 58.322 59.018 -0.259 0.000 2.007 124 C CB -0.974 26.511 27.740 -0.426 0.000 2.614 124 C HN 0.895 nan 8.230 nan 0.000 0.585 125 F N 4.068 124.136 119.950 0.196 0.000 2.293 125 F HA 0.067 4.594 4.527 0.000 0.000 0.300 125 F C 1.335 177.297 175.800 0.270 0.000 1.086 125 F CA 1.078 59.290 58.000 0.353 0.000 1.375 125 F CB -0.800 38.241 39.000 0.069 0.000 1.045 125 F HN 0.590 nan 8.300 nan 0.000 0.516 126 F N 1.463 120.817 119.950 -0.993 0.000 2.208 126 F HA 0.010 4.538 4.527 0.000 0.000 0.282 126 F C 2.566 178.248 175.800 -0.198 0.000 1.071 126 F CA 1.254 58.786 58.000 -0.780 0.000 1.228 126 F CB -0.754 37.678 39.000 -0.948 0.000 1.088 126 F HN 0.181 nan 8.300 nan 0.000 0.512 127 C N -1.745 117.666 119.300 0.185 0.000 2.618 127 C HA 0.180 4.640 4.460 0.000 0.000 0.264 127 C C 1.347 176.390 174.990 0.089 0.000 1.334 127 C CA -0.052 59.072 59.018 0.176 0.000 1.731 127 C CB -1.843 26.029 27.740 0.221 0.000 1.852 127 C HN 0.679 nan 8.230 nan 0.000 0.566 128 Y N 1.360 121.597 120.300 -0.106 0.000 4.798 128 Y HA -0.170 4.381 4.550 0.000 0.000 0.237 128 Y C 1.037 176.787 175.900 -0.251 0.000 1.017 128 Y CA 0.509 58.555 58.100 -0.089 0.000 2.010 128 Y CB -1.528 36.920 38.460 -0.020 0.000 1.582 128 Y HN 0.621 nan 8.280 nan 0.000 0.621 129 G N 1.150 109.596 108.800 -0.590 0.000 2.272 129 G HA2 0.395 4.356 3.960 0.000 0.000 0.247 129 G HA3 0.395 4.356 3.960 0.000 0.000 0.247 129 G C 0.637 175.167 174.900 -0.616 0.000 1.272 129 G CA 0.259 44.547 45.100 -1.354 0.000 0.921 129 G HN 0.939 nan 8.290 nan 0.000 0.495 130 G N 1.041 109.697 108.800 -0.241 0.000 2.417 130 G HA2 0.600 4.560 3.960 0.000 0.000 0.320 130 G HA3 0.600 4.560 3.960 0.000 0.000 0.320 130 G C -0.571 174.332 174.900 0.005 0.000 1.204 130 G CA -0.613 44.419 45.100 -0.114 0.000 0.923 130 G HN 0.628 nan 8.290 nan 0.000 0.466 131 L N 1.248 122.458 121.223 -0.021 0.000 2.371 131 L HA 0.700 5.040 4.340 0.000 0.000 0.262 131 L C -0.018 176.804 176.870 -0.080 0.000 1.006 131 L CA -0.908 53.830 54.840 -0.170 0.000 0.818 131 L CB 2.595 44.478 42.059 -0.293 0.000 1.354 131 L HN 0.788 nan 8.230 nan 0.000 0.415 132 Q N -0.777 118.830 119.800 -0.322 0.000 2.893 132 Q HA 0.489 4.829 4.340 0.000 0.000 0.331 132 Q C -0.682 175.064 176.000 -0.424 0.000 0.893 132 Q CA -0.786 54.912 55.803 -0.174 0.000 0.783 132 Q CB 1.795 30.506 28.738 -0.046 0.000 1.440 132 Q HN 0.462 nan 8.270 nan 0.000 0.508 133 S N -1.007 114.592 115.700 -0.169 0.000 3.682 133 S HA -0.162 4.309 4.470 0.000 0.000 0.354 133 S C -0.943 173.559 174.600 -0.164 0.000 1.034 133 S CA 0.845 58.959 58.200 -0.144 0.000 1.084 133 S CB -1.854 61.250 63.200 -0.160 0.000 0.903 133 S HN 0.453 nan 8.310 nan 0.000 0.470 134 W N 1.829 123.132 121.300 0.005 0.000 2.251 134 W HA 0.474 5.134 4.660 0.000 0.000 0.327 134 W C 0.829 177.363 176.519 0.024 0.000 1.361 134 W CA -0.146 57.223 57.345 0.040 0.000 1.234 134 W CB 0.376 29.916 29.460 0.134 0.000 1.212 134 W HN 0.131 nan 8.180 nan 0.000 0.557 135 K N 1.836 122.377 120.400 0.235 0.000 2.340 135 K HA 0.417 4.737 4.320 0.000 0.000 0.244 135 K C -0.201 176.496 176.600 0.162 0.000 0.973 135 K CA -1.436 54.939 56.287 0.147 0.000 0.828 135 K CB 1.528 34.075 32.500 0.079 0.000 1.226 135 K HN 0.254 nan 8.250 nan 0.000 0.437 136 R N 0.517 121.085 120.500 0.113 0.000 2.486 136 R HA -0.095 4.245 4.340 0.000 0.000 0.304 136 R C 0.646 177.008 176.300 0.103 0.000 0.913 136 R CA 2.027 58.186 56.100 0.098 0.000 1.124 136 R CB -0.321 30.019 30.300 0.067 0.000 0.891 136 R HN 0.961 nan 8.270 nan 0.000 0.410 137 G N 2.865 111.732 108.800 0.112 0.000 2.194 137 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 137 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 137 G C -0.363 174.625 174.900 0.147 0.000 0.987 137 G CA -0.006 45.161 45.100 0.113 0.000 0.635 137 G HN 0.633 nan 8.290 nan 0.000 0.520 138 D N 1.413 121.929 120.400 0.193 0.000 2.425 138 D HA 0.403 5.043 4.640 0.000 0.000 0.247 138 D C -0.258 176.206 176.300 0.274 0.000 1.147 138 D CA 0.263 54.420 54.000 0.262 0.000 0.879 138 D CB 1.117 42.166 40.800 0.415 0.000 1.179 138 D HN 0.197 nan 8.370 nan 0.000 0.456 139 D N 2.754 123.318 120.400 0.274 0.000 2.373 139 D HA 0.182 4.822 4.640 0.000 0.000 0.227 139 D C -1.864 174.660 176.300 0.373 0.000 1.091 139 D CA -2.255 51.915 54.000 0.283 0.000 0.840 139 D CB 1.757 42.727 40.800 0.284 0.000 1.060 139 D HN -0.056 nan 8.370 nan 0.000 0.502 140 P HA -0.100 nan 4.420 nan 0.000 0.216 140 P C 1.112 178.712 177.300 0.500 0.000 1.150 140 P CA 1.154 64.457 63.100 0.338 0.000 0.843 140 P CB 0.133 31.802 31.700 -0.052 0.000 0.787 141 W N -0.629 120.932 121.300 0.435 0.000 2.381 141 W HA -0.127 4.533 4.660 0.000 0.000 0.301 141 W C 2.469 179.315 176.519 0.545 0.000 1.205 141 W CA 1.237 58.840 57.345 0.430 0.000 1.285 141 W CB -1.283 28.285 29.460 0.181 0.000 1.133 141 W HN -0.123 nan 8.180 nan 0.000 0.521 142 T N 0.094 115.073 114.554 0.709 0.000 2.746 142 T HA -0.186 4.164 4.350 0.000 0.000 0.267 142 T C 1.492 176.327 174.700 0.226 0.000 1.039 142 T CA 1.447 63.796 62.100 0.415 0.000 1.142 142 T CB -0.276 68.742 68.868 0.250 0.000 0.866 142 T HN 0.018 nan 8.240 nan 0.000 0.444 143 E N 0.625 121.023 120.200 0.329 0.000 2.077 143 E HA -0.126 4.225 4.350 0.000 0.000 0.193 143 E C 1.959 178.845 176.600 0.478 0.000 0.989 143 E CA 1.151 57.734 56.400 0.305 0.000 0.800 143 E CB -0.550 29.369 29.700 0.365 0.000 0.746 143 E HN 0.682 nan 8.360 nan 0.000 0.452 144 H N 0.012 119.458 119.070 0.627 0.000 2.353 144 H HA -0.120 4.436 4.556 0.000 0.000 0.298 144 H C 1.862 177.469 175.328 0.466 0.000 1.103 144 H CA 1.404 57.904 56.048 0.753 0.000 1.293 144 H CB 0.231 30.432 29.762 0.732 0.000 1.372 144 H HN 0.196 nan 8.280 nan 0.000 0.501 145 A N 0.309 123.416 122.820 0.477 0.000 2.016 145 A HA -0.080 4.240 4.320 0.000 0.000 0.217 145 A C 2.186 179.748 177.584 -0.038 0.000 1.162 145 A CA 0.976 53.138 52.037 0.209 0.000 0.662 145 A CB -0.229 18.829 19.000 0.096 0.000 0.812 145 A HN 0.356 nan 8.150 nan 0.000 0.450 146 K N -1.421 118.857 120.400 -0.203 0.000 2.057 146 K HA -0.155 4.165 4.320 0.000 0.000 0.206 146 K C 1.548 177.758 176.600 -0.651 0.000 1.050 146 K CA 1.646 57.599 56.287 -0.557 0.000 0.935 146 K CB -0.175 31.793 32.500 -0.887 0.000 0.715 146 K HN 0.713 nan 8.250 nan 0.000 0.439 147 W N -1.037 120.044 121.300 -0.365 0.000 2.808 147 W HA 0.165 4.825 4.660 0.000 0.000 0.266 147 W C 0.038 176.079 176.519 -0.798 0.000 1.247 147 W CA -0.605 56.279 57.345 -0.768 0.000 1.440 147 W CB 0.560 29.183 29.460 -1.395 0.000 1.040 147 W HN -0.124 nan 8.180 nan 0.000 0.606 148 F N 0.639 120.837 119.950 0.413 0.000 2.564 148 F HA 0.349 4.876 4.527 0.000 0.000 0.329 148 F C -1.835 174.130 175.800 0.275 0.000 1.458 148 F CA -2.929 55.288 58.000 0.360 0.000 1.117 148 F CB -0.189 39.081 39.000 0.450 0.000 1.383 148 F HN -0.278 nan 8.300 nan 0.000 0.571 149 P HA -0.137 nan 4.420 nan 0.000 0.222 149 P C 1.280 178.681 177.300 0.167 0.000 1.147 149 P CA 1.350 64.550 63.100 0.167 0.000 0.790 149 P CB 0.211 31.961 31.700 0.084 0.000 0.780 150 S N -2.049 113.770 115.700 0.199 0.000 2.577 150 S HA 0.046 4.516 4.470 0.000 0.000 0.219 150 S C 0.854 175.553 174.600 0.166 0.000 0.962 150 S CA -0.560 57.735 58.200 0.158 0.000 0.921 150 S CB -1.571 61.717 63.200 0.147 0.000 0.789 150 S HN 0.171 nan 8.310 nan 0.000 0.497 151 C N 2.665 122.097 119.300 0.220 0.000 2.592 151 C HA 0.182 4.642 4.460 0.000 0.000 0.408 151 C C 1.749 176.723 174.990 -0.026 0.000 1.436 151 C CA 0.087 59.219 59.018 0.189 0.000 1.595 151 C CB -0.888 27.026 27.740 0.291 0.000 2.487 151 C HN 0.717 nan 8.230 nan 0.000 0.610 152 Q N 3.151 122.822 119.800 -0.216 0.000 2.311 152 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 152 Q C 1.498 177.192 176.000 -0.510 0.000 0.954 152 Q CA 1.347 56.918 55.803 -0.386 0.000 0.885 152 Q CB -0.042 28.436 28.738 -0.433 0.000 0.963 152 Q HN 0.984 nan 8.270 nan 0.000 0.471 153 F N 0.886 120.346 119.950 -0.817 0.000 2.128 153 F HA -0.179 4.348 4.527 0.000 0.000 0.295 153 F C 1.771 177.467 175.800 -0.173 0.000 1.100 153 F CA 0.906 58.638 58.000 -0.446 0.000 1.260 153 F CB -0.277 38.527 39.000 -0.327 0.000 1.009 153 F HN 0.083 nan 8.300 nan 0.000 0.476 154 L N 0.669 121.744 121.223 -0.246 0.000 2.012 154 L HA -0.190 4.151 4.340 0.000 0.000 0.210 154 L C 2.058 178.782 176.870 -0.245 0.000 1.073 154 L CA 1.967 56.655 54.840 -0.252 0.000 0.748 154 L CB -1.034 40.864 42.059 -0.269 0.000 0.891 154 L HN 0.288 nan 8.230 nan 0.000 0.431 155 L N -0.923 120.192 121.223 -0.179 0.000 2.093 155 L HA -0.127 4.213 4.340 0.000 0.000 0.208 155 L C 2.854 179.611 176.870 -0.189 0.000 1.085 155 L CA 0.919 55.681 54.840 -0.130 0.000 0.755 155 L CB -0.550 41.466 42.059 -0.072 0.000 0.904 155 L HN 0.241 nan 8.230 nan 0.000 0.435 156 R N -0.425 119.929 120.500 -0.243 0.000 2.081 156 R HA -0.098 4.243 4.340 0.000 0.000 0.235 156 R C 2.417 178.538 176.300 -0.298 0.000 1.131 156 R CA 1.624 57.587 56.100 -0.228 0.000 0.960 156 R CB -0.406 29.775 30.300 -0.198 0.000 0.856 156 R HN 0.346 nan 8.270 nan 0.000 0.436 157 S N 0.591 116.012 115.700 -0.465 0.000 2.345 157 S HA -0.014 4.456 4.470 0.000 0.000 0.219 157 S C 1.665 175.927 174.600 -0.563 0.000 1.031 157 S CA 0.975 58.845 58.200 -0.551 0.000 0.984 157 S CB 0.113 62.838 63.200 -0.791 0.000 0.874 157 S HN 0.156 nan 8.310 nan 0.000 0.451 158 K N 0.432 120.491 120.400 -0.569 0.000 2.367 158 K HA 0.345 4.666 4.320 0.000 0.000 0.195 158 K C 0.970 177.414 176.600 -0.260 0.000 1.060 158 K CA 0.534 56.469 56.287 -0.587 0.000 1.022 158 K CB 0.174 32.173 32.500 -0.834 0.000 0.894 158 K HN 0.414 nan 8.250 nan 0.000 0.540 159 G N 1.516 110.220 108.800 -0.160 0.000 2.758 159 G HA2 -0.278 3.682 3.960 0.000 0.000 0.686 159 G HA3 -0.278 3.682 3.960 0.000 0.000 0.686 159 G C 0.326 175.246 174.900 0.032 0.000 1.389 159 G CA 0.049 45.112 45.100 -0.063 0.000 0.845 159 G HN 0.183 nan 8.290 nan 0.000 0.572 160 R N -0.080 120.431 120.500 0.020 0.000 2.081 160 R HA -0.067 4.273 4.340 0.000 0.000 0.235 160 R C 2.232 178.578 176.300 0.078 0.000 1.131 160 R CA 2.419 58.543 56.100 0.041 0.000 0.960 160 R CB -0.298 30.004 30.300 0.004 0.000 0.856 160 R HN 0.635 nan 8.270 nan 0.000 0.436 161 D N -0.330 120.110 120.400 0.066 0.000 2.117 161 D HA -0.201 4.439 4.640 0.000 0.000 0.197 161 D C 1.516 177.898 176.300 0.137 0.000 0.987 161 D CA 1.140 55.194 54.000 0.089 0.000 0.829 161 D CB -0.359 40.476 40.800 0.058 0.000 0.961 161 D HN 0.206 nan 8.370 nan 0.000 0.460 162 F N 1.346 121.292 119.950 -0.005 0.000 2.102 162 F HA -0.211 4.316 4.527 0.000 0.000 0.298 162 F C 2.112 177.921 175.800 0.014 0.000 1.105 162 F CA 1.087 59.080 58.000 -0.012 0.000 1.239 162 F CB -0.279 38.678 39.000 -0.070 0.000 0.991 162 F HN -0.195 nan 8.300 nan 0.000 0.474 163 V N 0.612 120.537 119.914 0.018 0.000 2.343 163 V HA -0.329 3.791 4.120 0.000 0.000 0.247 163 V C 2.604 178.637 176.094 -0.101 0.000 1.051 163 V CA 2.309 64.560 62.300 -0.081 0.000 1.036 163 V CB -1.124 30.742 31.823 0.072 0.000 0.654 163 V HN 0.547 nan 8.190 nan 0.000 0.451 164 H N 0.019 119.036 119.070 -0.089 0.000 2.352 164 H HA -0.178 4.379 4.556 0.000 0.000 0.299 164 H C 2.610 177.873 175.328 -0.107 0.000 1.097 164 H CA 2.072 58.075 56.048 -0.076 0.000 1.311 164 H CB 0.016 29.753 29.762 -0.041 0.000 1.377 164 H HN 0.473 nan 8.280 nan 0.000 0.504 165 S N -0.241 115.377 115.700 -0.135 0.000 2.368 165 S HA -0.094 4.376 4.470 0.000 0.000 0.225 165 S C 2.371 176.823 174.600 -0.248 0.000 1.030 165 S CA 1.373 59.461 58.200 -0.187 0.000 0.999 165 S CB -0.559 62.586 63.200 -0.092 0.000 0.844 165 S HN 0.260 nan 8.310 nan 0.000 0.459 166 V N 2.042 121.745 119.914 -0.352 0.000 2.358 166 V HA -0.119 4.001 4.120 0.000 0.000 0.246 166 V C 2.909 178.902 176.094 -0.169 0.000 1.047 166 V CA 1.750 63.884 62.300 -0.276 0.000 1.035 166 V CB -0.738 30.783 31.823 -0.504 0.000 0.658 166 V HN 0.494 nan 8.190 nan 0.000 0.452 167 Q N 0.208 119.869 119.800 -0.232 0.000 2.124 167 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 167 Q C 2.323 178.199 176.000 -0.207 0.000 0.977 167 Q CA 2.082 57.761 55.803 -0.206 0.000 0.850 167 Q CB -0.278 28.352 28.738 -0.180 0.000 0.901 167 Q HN 0.925 nan 8.270 nan 0.000 0.429 168 E N 0.055 120.087 120.200 -0.281 0.000 2.112 168 E HA -0.112 4.238 4.350 0.000 0.000 0.190 168 E C 1.538 178.027 176.600 -0.184 0.000 0.979 168 E CA 1.614 57.864 56.400 -0.250 0.000 0.814 168 E CB -0.205 29.297 29.700 -0.332 0.000 0.762 168 E HN 0.271 nan 8.360 nan 0.000 0.460 169 T N -2.551 111.896 114.554 -0.179 0.000 3.107 169 T HA 0.068 4.418 4.350 0.000 0.000 0.249 169 T C 0.161 174.614 174.700 -0.412 0.000 1.096 169 T CA 0.119 62.071 62.100 -0.245 0.000 1.012 169 T CB -0.211 68.513 68.868 -0.240 0.000 0.977 169 T HN 0.234 nan 8.240 nan 0.000 0.527 170 H N 0.922 119.879 119.070 -0.189 0.000 2.674 170 H HA 0.621 5.177 4.556 0.000 0.000 0.235 170 H C -0.011 175.179 175.328 -0.231 0.000 1.330 170 H CA -0.255 55.666 56.048 -0.212 0.000 1.052 170 H CB 0.512 30.113 29.762 -0.269 0.000 1.954 170 H HN 0.384 nan 8.280 nan 0.000 0.566 171 S N 0.000 115.631 115.700 -0.115 0.000 2.498 171 S HA 0.000 4.470 4.470 0.000 0.000 0.327 171 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 171 S CB 0.000 63.131 63.200 -0.114 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517