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 1s12_1_B DATA FIRST_RESID 101 DATA SEQUENCE MIKVTVTNSF FEVTGHAPDK TLCASVSLLT QHVANFLKAE KKAKIKKESG DATA SEQUENCE YLKVKFEELE NCEVKVLAAM VRSLKELEQK FPSQIRVEVI DNGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.316 176.300 0.027 0.000 1.140 101 M CA 0.000 55.324 55.300 0.040 0.000 0.988 101 M CB 0.000 32.624 32.600 0.040 0.000 1.302 102 I N 4.300 124.873 120.570 0.006 0.000 2.474 102 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 102 I C -0.275 175.840 176.117 -0.003 0.000 1.048 102 I CA -0.207 61.079 61.300 -0.022 0.000 1.383 102 I CB 1.170 39.143 38.000 -0.045 0.000 1.412 102 I HN 0.555 nan 8.210 nan 0.000 0.531 103 K N 5.655 126.053 120.400 -0.003 0.000 2.450 103 K HA 0.571 4.891 4.320 -0.000 0.000 0.257 103 K C -1.365 175.247 176.600 0.020 0.000 0.953 103 K CA -0.600 55.697 56.287 0.017 0.000 0.844 103 K CB 2.338 34.858 32.500 0.032 0.000 1.103 103 K HN 0.277 nan 8.250 nan 0.000 0.429 104 V N 2.487 122.416 119.914 0.026 0.000 2.459 104 V HA 0.387 4.506 4.120 -0.000 0.000 0.295 104 V C -0.225 175.901 176.094 0.053 0.000 1.029 104 V CA -0.576 61.750 62.300 0.043 0.000 0.874 104 V CB 1.875 33.707 31.823 0.014 0.000 0.985 104 V HN 0.739 nan 8.190 nan 0.000 0.438 105 T N 4.048 118.658 114.554 0.093 0.000 2.841 105 T HA 0.664 5.014 4.350 -0.000 0.000 0.283 105 T C -0.686 174.045 174.700 0.052 0.000 1.000 105 T CA -0.432 61.709 62.100 0.069 0.000 0.977 105 T CB 1.774 70.709 68.868 0.111 0.000 0.979 105 T HN 0.357 nan 8.240 nan 0.000 0.446 106 V N 3.613 123.511 119.914 -0.028 0.000 2.525 106 V HA 0.715 4.835 4.120 -0.000 0.000 0.299 106 V C 0.366 176.370 176.094 -0.151 0.000 1.034 106 V CA -0.749 61.528 62.300 -0.039 0.000 0.863 106 V CB 1.723 33.558 31.823 0.020 0.000 0.999 106 V HN 1.131 nan 8.190 nan 0.000 0.423 107 T N 0.299 114.668 114.554 -0.309 0.000 2.773 107 T HA 0.377 4.727 4.350 -0.000 0.000 0.278 107 T C 0.518 175.172 174.700 -0.076 0.000 1.011 107 T CA -0.766 61.159 62.100 -0.291 0.000 1.014 107 T CB 1.645 70.171 68.868 -0.570 0.000 1.293 107 T HN 0.341 nan 8.240 nan 0.000 0.554 108 N N 0.070 118.758 118.700 -0.019 0.000 2.521 108 N HA 0.104 4.844 4.740 -0.000 0.000 0.188 108 N C 0.917 176.571 175.510 0.241 0.000 1.146 108 N CA 0.329 53.456 53.050 0.129 0.000 0.893 108 N CB 0.109 38.640 38.487 0.075 0.000 0.975 108 N HN 0.532 nan 8.380 nan 0.000 0.451 109 S N -0.491 115.242 115.700 0.055 0.000 2.593 109 S HA 0.233 4.703 4.470 -0.000 0.000 0.235 109 S C 0.036 174.361 174.600 -0.458 0.000 1.059 109 S CA -0.383 57.844 58.200 0.044 0.000 0.953 109 S CB 0.738 64.013 63.200 0.123 0.000 0.897 109 S HN 0.403 nan 8.310 nan 0.000 0.507 110 F N 0.244 119.696 119.950 -0.832 0.000 2.817 110 F HA 0.734 5.261 4.527 -0.000 0.000 0.317 110 F C -1.806 173.697 175.800 -0.495 0.000 1.168 110 F CA -2.217 55.070 58.000 -1.189 0.000 0.911 110 F CB 0.734 39.387 39.000 -0.579 0.000 1.337 110 F HN 0.009 nan 8.300 nan 0.000 0.464 111 F N -0.152 119.734 119.950 -0.107 0.000 2.588 111 F HA 0.826 5.352 4.527 -0.000 0.000 0.310 111 F C -1.271 174.634 175.800 0.176 0.000 1.082 111 F CA -0.701 57.342 58.000 0.070 0.000 0.929 111 F CB 2.225 41.315 39.000 0.150 0.000 1.254 111 F HN 0.912 nan 8.300 nan 0.000 0.455 112 E N 2.700 123.129 120.200 0.381 0.000 2.340 112 E HA 0.684 5.034 4.350 -0.000 0.000 0.273 112 E C -2.215 174.430 176.600 0.076 0.000 0.891 112 E CA -0.974 55.471 56.400 0.076 0.000 0.757 112 E CB 2.911 32.666 29.700 0.092 0.000 1.231 112 E HN 0.703 nan 8.360 nan 0.000 0.439 113 V N 2.589 122.440 119.914 -0.106 0.000 2.638 113 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 113 V C -0.273 175.721 176.094 -0.168 0.000 1.052 113 V CA -0.424 61.839 62.300 -0.062 0.000 0.885 113 V CB 1.583 33.407 31.823 0.001 0.000 0.999 113 V HN 0.896 nan 8.190 nan 0.000 0.424 114 T N 0.397 114.897 114.554 -0.091 0.000 2.864 114 T HA 0.895 5.245 4.350 -0.000 0.000 0.299 114 T C 0.030 174.678 174.700 -0.086 0.000 1.166 114 T CA 0.028 62.093 62.100 -0.057 0.000 1.007 114 T CB 1.725 70.629 68.868 0.061 0.000 1.219 114 T HN 2.246 nan 8.240 nan 0.000 0.506 115 G N 0.984 109.724 108.800 -0.099 0.000 2.828 115 G HA2 0.204 4.164 3.960 -0.000 0.000 0.463 115 G HA3 0.204 4.164 3.960 -0.000 0.000 0.463 115 G C -1.181 173.517 174.900 -0.337 0.000 1.394 115 G CA -0.184 44.877 45.100 -0.065 0.000 0.862 115 G HN 1.312 nan 8.290 nan 0.000 0.540 116 H N -0.905 118.174 119.070 0.015 0.000 2.980 116 H HA 0.781 5.337 4.556 -0.000 0.000 0.367 116 H C 0.512 175.837 175.328 -0.006 0.000 1.206 116 H CA 0.178 56.227 56.048 0.002 0.000 1.126 116 H CB 1.688 31.452 29.762 0.003 0.000 1.838 116 H HN 1.196 nan 8.280 nan 0.000 0.552 117 A N 1.620 124.495 122.820 0.093 0.000 2.320 117 A HA 0.512 4.832 4.320 -0.000 0.000 0.334 117 A C -1.816 175.788 177.584 0.034 0.000 1.147 117 A CA -1.722 50.335 52.037 0.032 0.000 0.820 117 A CB 0.648 19.623 19.000 -0.041 0.000 1.218 117 A HN 0.626 nan 8.150 nan 0.000 0.482 118 P HA -0.075 nan 4.420 nan 0.000 0.218 118 P C -0.041 177.264 177.300 0.008 0.000 1.149 118 P CA 0.880 63.993 63.100 0.022 0.000 0.817 118 P CB 0.156 31.874 31.700 0.030 0.000 0.785 119 D N -0.304 120.089 120.400 -0.012 0.000 2.338 119 D HA -0.002 4.638 4.640 -0.000 0.000 0.255 119 D C 0.976 177.237 176.300 -0.065 0.000 1.237 119 D CA 0.076 54.053 54.000 -0.037 0.000 0.883 119 D CB 0.712 41.466 40.800 -0.076 0.000 1.087 119 D HN -0.260 nan 8.370 nan 0.000 0.485 120 K N 1.314 121.694 120.400 -0.032 0.000 2.097 120 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 120 K C 2.062 178.633 176.600 -0.048 0.000 1.049 120 K CA 1.623 57.894 56.287 -0.027 0.000 0.933 120 K CB -0.428 32.066 32.500 -0.009 0.000 0.717 120 K HN 0.613 nan 8.250 nan 0.000 0.442 121 T N -0.694 113.823 114.554 -0.061 0.000 2.777 121 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 121 T C 1.791 176.408 174.700 -0.138 0.000 1.040 121 T CA 1.131 63.191 62.100 -0.068 0.000 1.141 121 T CB -0.454 68.394 68.868 -0.034 0.000 0.868 121 T HN 0.096 nan 8.240 nan 0.000 0.444 122 L N 0.943 122.006 121.223 -0.266 0.000 2.046 122 L HA 0.071 4.410 4.340 -0.000 0.000 0.208 122 L C 2.689 179.432 176.870 -0.212 0.000 1.077 122 L CA 1.168 55.769 54.840 -0.399 0.000 0.747 122 L CB -1.234 40.392 42.059 -0.722 0.000 0.896 122 L HN 0.452 nan 8.230 nan 0.000 0.432 123 C N -0.407 118.812 119.300 -0.136 0.000 2.413 123 C HA -0.154 4.306 4.460 -0.000 0.000 0.278 123 C C 3.016 177.980 174.990 -0.043 0.000 1.224 123 C CA 0.925 59.906 59.018 -0.063 0.000 1.732 123 C CB -1.460 26.278 27.740 -0.002 0.000 2.050 123 C HN 0.747 nan 8.230 nan 0.000 0.463 124 A N -0.377 122.422 122.820 -0.035 0.000 1.902 124 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 124 A C 2.272 179.840 177.584 -0.026 0.000 1.181 124 A CA 2.360 54.387 52.037 -0.018 0.000 0.623 124 A CB -0.802 18.190 19.000 -0.013 0.000 0.818 124 A HN 0.570 nan 8.150 nan 0.000 0.443 125 S N -0.658 115.012 115.700 -0.050 0.000 2.368 125 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 125 S C 1.900 176.476 174.600 -0.040 0.000 1.029 125 S CA 1.418 59.590 58.200 -0.047 0.000 0.988 125 S CB -0.353 62.809 63.200 -0.063 0.000 0.838 125 S HN 0.350 nan 8.310 nan 0.000 0.462 126 V N 2.289 122.170 119.914 -0.054 0.000 2.358 126 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 126 V C 2.572 178.662 176.094 -0.007 0.000 1.047 126 V CA 1.879 64.156 62.300 -0.039 0.000 1.035 126 V CB -0.963 30.826 31.823 -0.058 0.000 0.658 126 V HN 0.646 nan 8.190 nan 0.000 0.452 127 S N 0.433 116.130 115.700 -0.005 0.000 2.382 127 S HA -0.179 4.290 4.470 -0.000 0.000 0.228 127 S C 1.917 176.545 174.600 0.046 0.000 1.027 127 S CA 1.592 59.805 58.200 0.021 0.000 0.991 127 S CB -0.548 62.661 63.200 0.016 0.000 0.823 127 S HN 0.411 nan 8.310 nan 0.000 0.469 128 L N 1.147 122.391 121.223 0.034 0.000 2.023 128 L HA 0.177 4.517 4.340 -0.000 0.000 0.205 128 L C 2.271 179.190 176.870 0.082 0.000 1.073 128 L CA 1.430 56.301 54.840 0.051 0.000 0.745 128 L CB -0.959 41.112 42.059 0.020 0.000 0.900 128 L HN 0.352 nan 8.230 nan 0.000 0.435 129 L N -0.396 120.854 121.223 0.044 0.000 1.989 129 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 129 L C 2.630 179.570 176.870 0.117 0.000 1.071 129 L CA 2.792 57.664 54.840 0.054 0.000 0.749 129 L CB -1.354 40.703 42.059 -0.003 0.000 0.890 129 L HN 0.654 nan 8.230 nan 0.000 0.431 130 T N -3.287 111.325 114.554 0.095 0.000 2.746 130 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 130 T C 1.779 176.645 174.700 0.278 0.000 1.039 130 T CA 1.560 63.763 62.100 0.170 0.000 1.142 130 T CB -0.617 68.368 68.868 0.195 0.000 0.866 130 T HN 0.582 nan 8.240 nan 0.000 0.444 131 Q N -0.199 119.717 119.800 0.194 0.000 2.230 131 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 131 Q C 2.294 178.399 176.000 0.176 0.000 0.963 131 Q CA 1.112 57.015 55.803 0.166 0.000 0.866 131 Q CB -0.368 28.437 28.738 0.112 0.000 0.931 131 Q HN 0.760 nan 8.270 nan 0.000 0.452 132 H N 0.789 119.924 119.070 0.108 0.000 2.290 132 H HA -0.118 4.437 4.556 -0.000 0.000 0.298 132 H C 1.943 177.368 175.328 0.162 0.000 1.087 132 H CA 1.732 57.840 56.048 0.100 0.000 1.291 132 H CB 0.209 30.000 29.762 0.047 0.000 1.369 132 H HN 0.049 nan 8.280 nan 0.000 0.492 133 V N 1.579 121.557 119.914 0.106 0.000 2.343 133 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 133 V C 3.151 179.418 176.094 0.288 0.000 1.051 133 V CA 1.558 63.958 62.300 0.166 0.000 1.036 133 V CB -1.277 30.672 31.823 0.210 0.000 0.654 133 V HN 0.607 nan 8.190 nan 0.000 0.451 134 A N 0.584 123.590 122.820 0.309 0.000 1.908 134 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 134 A C 2.070 179.715 177.584 0.102 0.000 1.181 134 A CA 2.145 54.303 52.037 0.202 0.000 0.627 134 A CB -0.622 18.446 19.000 0.114 0.000 0.818 134 A HN 0.604 nan 8.150 nan 0.000 0.445 135 N N -1.120 117.625 118.700 0.076 0.000 2.270 135 N HA -0.082 4.657 4.740 -0.000 0.000 0.181 135 N C 1.463 176.991 175.510 0.030 0.000 1.016 135 N CA 1.360 54.431 53.050 0.036 0.000 0.870 135 N CB -0.596 37.911 38.487 0.033 0.000 0.979 135 N HN 0.633 nan 8.380 nan 0.000 0.431 136 F N 1.801 121.668 119.950 -0.138 0.000 2.102 136 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 136 F C 1.953 177.723 175.800 -0.051 0.000 1.105 136 F CA 1.126 59.045 58.000 -0.134 0.000 1.239 136 F CB -0.222 38.645 39.000 -0.222 0.000 0.991 136 F HN -0.096 nan 8.300 nan 0.000 0.474 137 L N 0.502 121.612 121.223 -0.189 0.000 2.027 137 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 137 L C 2.605 179.364 176.870 -0.185 0.000 1.074 137 L CA 1.818 56.495 54.840 -0.272 0.000 0.745 137 L CB -0.788 41.285 42.059 0.023 0.000 0.898 137 L HN 0.128 nan 8.230 nan 0.000 0.433 138 K N 0.336 120.687 120.400 -0.081 0.000 2.097 138 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 138 K C 2.125 178.677 176.600 -0.081 0.000 1.049 138 K CA 1.251 57.502 56.287 -0.060 0.000 0.933 138 K CB -0.078 32.405 32.500 -0.028 0.000 0.717 138 K HN 0.274 nan 8.250 nan 0.000 0.442 139 A N 1.795 124.555 122.820 -0.100 0.000 1.908 139 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 139 A C 1.511 179.026 177.584 -0.115 0.000 1.181 139 A CA 1.876 53.861 52.037 -0.087 0.000 0.627 139 A CB -0.478 18.481 19.000 -0.068 0.000 0.818 139 A HN 0.660 nan 8.150 nan 0.000 0.445 140 E N -0.544 119.538 120.200 -0.196 0.000 2.394 140 E HA 0.277 4.627 4.350 -0.000 0.000 0.191 140 E C -0.258 176.262 176.600 -0.134 0.000 1.044 140 E CA -0.155 56.138 56.400 -0.179 0.000 0.939 140 E CB -0.346 29.190 29.700 -0.273 0.000 1.089 140 E HN 0.445 nan 8.360 nan 0.000 0.456 141 K N 0.900 121.239 120.400 -0.101 0.000 3.077 141 K HA -0.183 4.136 4.320 -0.000 0.000 0.264 141 K C 0.028 176.595 176.600 -0.056 0.000 1.008 141 K CA 0.546 56.795 56.287 -0.063 0.000 0.740 141 K CB -0.744 31.729 32.500 -0.045 0.000 1.273 141 K HN 0.147 nan 8.250 nan 0.000 0.477 142 K N -0.988 119.368 120.400 -0.074 0.000 2.413 142 K HA 0.331 4.651 4.320 -0.000 0.000 0.204 142 K C -0.002 176.624 176.600 0.043 0.000 1.041 142 K CA 0.542 56.806 56.287 -0.039 0.000 1.082 142 K CB 1.535 33.971 32.500 -0.107 0.000 0.871 142 K HN 0.374 nan 8.250 nan 0.000 0.535 143 A N 0.774 123.614 122.820 0.034 0.000 2.594 143 A HA 0.519 4.839 4.320 -0.000 0.000 0.296 143 A C -1.579 176.013 177.584 0.014 0.000 1.056 143 A CA -0.734 51.350 52.037 0.077 0.000 0.693 143 A CB 1.308 20.394 19.000 0.143 0.000 1.278 143 A HN 0.034 nan 8.150 nan 0.000 0.408 144 K N 0.869 121.265 120.400 -0.006 0.000 2.221 144 K HA 0.687 5.007 4.320 -0.000 0.000 0.258 144 K C -1.312 175.252 176.600 -0.061 0.000 0.944 144 K CA -0.558 55.710 56.287 -0.031 0.000 0.823 144 K CB 1.209 33.689 32.500 -0.033 0.000 1.113 144 K HN 0.525 nan 8.250 nan 0.000 0.431 145 I N 3.128 123.664 120.570 -0.057 0.000 2.412 145 I HA 0.259 4.429 4.170 -0.000 0.000 0.296 145 I C -0.412 175.672 176.117 -0.055 0.000 0.987 145 I CA -0.359 60.896 61.300 -0.075 0.000 1.180 145 I CB 1.620 39.587 38.000 -0.056 0.000 1.340 145 I HN 0.330 nan 8.210 nan 0.000 0.455 146 K N 4.763 125.129 120.400 -0.057 0.000 2.464 146 K HA 0.425 4.744 4.320 -0.000 0.000 0.252 146 K C -0.700 175.928 176.600 0.047 0.000 1.000 146 K CA -0.900 55.391 56.287 0.008 0.000 0.951 146 K CB 1.226 33.758 32.500 0.052 0.000 1.183 146 K HN 0.205 nan 8.250 nan 0.000 0.445 147 K N 2.912 123.337 120.400 0.042 0.000 2.274 147 K HA 0.288 4.608 4.320 -0.000 0.000 0.262 147 K C -1.086 175.563 176.600 0.083 0.000 0.961 147 K CA -0.299 56.020 56.287 0.054 0.000 0.833 147 K CB 1.205 33.718 32.500 0.023 0.000 1.102 147 K HN 0.562 nan 8.250 nan 0.000 0.436 148 E N 1.819 122.096 120.200 0.130 0.000 2.450 148 E HA 0.286 4.636 4.350 -0.000 0.000 0.272 148 E C 0.362 177.030 176.600 0.113 0.000 0.967 148 E CA -0.342 56.125 56.400 0.111 0.000 0.818 148 E CB 1.236 31.007 29.700 0.118 0.000 1.401 148 E HN 0.662 nan 8.360 nan 0.000 0.450 149 S N 0.088 115.845 115.700 0.094 0.000 2.490 149 S HA -0.223 4.247 4.470 -0.000 0.000 0.243 149 S C 1.341 176.035 174.600 0.157 0.000 1.052 149 S CA 1.288 59.553 58.200 0.108 0.000 1.254 149 S CB -0.976 62.278 63.200 0.090 0.000 1.191 149 S HN 0.617 nan 8.310 nan 0.000 0.422 150 G N 0.169 109.082 108.800 0.188 0.000 4.125 150 G HA2 0.493 4.452 3.960 -0.000 0.000 0.301 150 G HA3 0.493 4.452 3.960 -0.000 0.000 0.301 150 G C -0.779 174.205 174.900 0.140 0.000 1.273 150 G CA -0.371 44.833 45.100 0.173 0.000 1.095 150 G HN 0.575 nan 8.290 nan 0.000 0.582 151 Y N 0.208 120.501 120.300 -0.011 0.000 2.479 151 Y HA 0.632 5.181 4.550 -0.000 0.000 0.338 151 Y C -1.868 174.014 175.900 -0.030 0.000 1.055 151 Y CA -1.425 56.660 58.100 -0.025 0.000 1.023 151 Y CB 2.280 40.725 38.460 -0.025 0.000 1.287 151 Y HN 0.088 nan 8.280 nan 0.000 0.447 152 L N 6.373 127.225 121.223 -0.617 0.000 2.470 152 L HA 0.608 4.948 4.340 -0.000 0.000 0.268 152 L C -1.886 174.590 176.870 -0.658 0.000 0.964 152 L CA -0.613 53.972 54.840 -0.426 0.000 0.839 152 L CB 1.864 43.809 42.059 -0.190 0.000 1.276 152 L HN 0.671 nan 8.230 nan 0.000 0.403 153 K N 4.336 124.457 120.400 -0.465 0.000 2.541 153 K HA 0.712 5.032 4.320 -0.000 0.000 0.250 153 K C -1.955 174.415 176.600 -0.384 0.000 0.950 153 K CA -0.617 55.420 56.287 -0.416 0.000 0.805 153 K CB 1.970 34.314 32.500 -0.259 0.000 1.166 153 K HN 0.463 nan 8.250 nan 0.000 0.430 154 V N 4.668 124.241 119.914 -0.568 0.000 2.334 154 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 154 V C -0.283 175.571 176.094 -0.400 0.000 1.016 154 V CA -0.783 61.216 62.300 -0.502 0.000 0.832 154 V CB 1.169 32.471 31.823 -0.869 0.000 0.999 154 V HN 0.654 nan 8.190 nan 0.000 0.439 155 K N 4.518 124.775 120.400 -0.238 0.000 2.253 155 K HA 0.502 4.822 4.320 -0.000 0.000 0.277 155 K C -0.617 175.964 176.600 -0.031 0.000 1.053 155 K CA -0.571 55.590 56.287 -0.210 0.000 0.892 155 K CB 0.553 32.972 32.500 -0.136 0.000 1.102 155 K HN 0.409 nan 8.250 nan 0.000 0.469 156 F N 2.196 122.194 119.950 0.081 0.000 2.490 156 F HA 0.180 4.707 4.527 -0.000 0.000 0.336 156 F C 0.492 176.315 175.800 0.037 0.000 1.178 156 F CA -0.259 57.778 58.000 0.060 0.000 1.301 156 F CB 0.354 39.404 39.000 0.082 0.000 1.175 156 F HN 0.466 nan 8.300 nan 0.000 0.593 157 E N -0.143 120.205 120.200 0.246 0.000 2.343 157 E HA 0.180 4.530 4.350 -0.000 0.000 0.286 157 E C -1.158 175.487 176.600 0.074 0.000 0.915 157 E CA -0.829 55.644 56.400 0.121 0.000 0.784 157 E CB 1.614 31.356 29.700 0.070 0.000 1.251 157 E HN 0.588 nan 8.360 nan 0.000 0.407 158 E N 1.933 122.168 120.200 0.058 0.000 2.199 158 E HA -0.242 4.108 4.350 -0.000 0.000 0.208 158 E C -0.364 176.240 176.600 0.007 0.000 1.310 158 E CA 0.288 56.704 56.400 0.027 0.000 0.709 158 E CB -1.111 28.596 29.700 0.012 0.000 1.127 158 E HN 0.428 nan 8.360 nan 0.000 0.354 159 L N 1.125 122.351 121.223 0.005 0.000 2.455 159 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 159 L C 1.156 178.010 176.870 -0.027 0.000 1.174 159 L CA 0.710 55.526 54.840 -0.041 0.000 0.869 159 L CB 0.319 42.313 42.059 -0.107 0.000 1.130 159 L HN 0.219 nan 8.230 nan 0.000 0.474 160 E N 1.449 121.634 120.200 -0.025 0.000 2.390 160 E HA 0.135 4.485 4.350 -0.000 0.000 0.249 160 E C 0.421 177.016 176.600 -0.008 0.000 0.981 160 E CA -0.738 55.656 56.400 -0.011 0.000 0.860 160 E CB 1.022 30.720 29.700 -0.004 0.000 1.278 160 E HN 0.557 nan 8.360 nan 0.000 0.416 161 N N 0.190 118.889 118.700 -0.001 0.000 2.205 161 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 161 N C 1.856 177.373 175.510 0.012 0.000 1.015 161 N CA 1.032 54.082 53.050 0.000 0.000 0.862 161 N CB -0.010 38.478 38.487 0.002 0.000 0.986 161 N HN 0.420 nan 8.380 nan 0.000 0.429 162 C N 2.134 121.454 119.300 0.034 0.000 2.413 162 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 162 C C 2.558 177.615 174.990 0.111 0.000 1.228 162 C CA 1.394 60.457 59.018 0.076 0.000 1.731 162 C CB -1.003 26.809 27.740 0.119 0.000 2.042 162 C HN 0.565 nan 8.230 nan 0.000 0.468 163 E N 0.702 120.967 120.200 0.109 0.000 2.208 163 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 163 E C 2.247 178.844 176.600 -0.006 0.000 0.988 163 E CA 1.094 57.571 56.400 0.128 0.000 0.828 163 E CB -0.976 28.753 29.700 0.049 0.000 0.763 163 E HN 0.572 nan 8.360 nan 0.000 0.478 164 V N 2.104 121.995 119.914 -0.039 0.000 2.261 164 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 164 V C 2.411 178.474 176.094 -0.051 0.000 1.047 164 V CA 2.179 64.438 62.300 -0.068 0.000 1.015 164 V CB -0.509 31.285 31.823 -0.048 0.000 0.642 164 V HN 0.215 nan 8.190 nan 0.000 0.446 165 K N -0.403 119.979 120.400 -0.030 0.000 2.097 165 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 165 K C 2.056 178.626 176.600 -0.050 0.000 1.049 165 K CA 1.269 57.535 56.287 -0.035 0.000 0.933 165 K CB -0.378 32.108 32.500 -0.025 0.000 0.717 165 K HN 0.322 nan 8.250 nan 0.000 0.442 166 V N 1.852 121.738 119.914 -0.048 0.000 2.270 166 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 166 V C 2.253 178.301 176.094 -0.076 0.000 1.043 166 V CA 1.549 63.795 62.300 -0.090 0.000 1.014 166 V CB -0.352 31.396 31.823 -0.125 0.000 0.645 166 V HN 0.267 nan 8.190 nan 0.000 0.447 167 L N -0.027 121.160 121.223 -0.061 0.000 2.042 167 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 167 L C 2.690 179.504 176.870 -0.095 0.000 1.076 167 L CA 1.642 56.428 54.840 -0.091 0.000 0.749 167 L CB -0.727 41.247 42.059 -0.142 0.000 0.893 167 L HN 0.390 nan 8.230 nan 0.000 0.432 168 A N -0.184 122.591 122.820 -0.076 0.000 1.908 168 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 168 A C 2.493 180.039 177.584 -0.064 0.000 1.181 168 A CA 1.805 53.804 52.037 -0.062 0.000 0.627 168 A CB -0.707 18.263 19.000 -0.049 0.000 0.818 168 A HN 0.428 nan 8.150 nan 0.000 0.445 169 A N -0.823 121.957 122.820 -0.067 0.000 1.969 169 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 169 A C 2.241 179.781 177.584 -0.073 0.000 1.169 169 A CA 1.741 53.740 52.037 -0.064 0.000 0.635 169 A CB -0.507 18.452 19.000 -0.068 0.000 0.810 169 A HN 0.630 nan 8.150 nan 0.000 0.445 170 M N -0.344 119.201 119.600 -0.092 0.000 2.086 170 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 170 M C 1.935 178.164 176.300 -0.118 0.000 1.067 170 M CA 1.981 57.212 55.300 -0.114 0.000 1.116 170 M CB -0.235 32.259 32.600 -0.177 0.000 1.348 170 M HN 0.201 nan 8.290 nan 0.000 0.407 171 V N 0.573 120.416 119.914 -0.118 0.000 2.332 171 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 171 V C 2.482 178.539 176.094 -0.061 0.000 1.055 171 V CA 2.241 64.484 62.300 -0.094 0.000 1.038 171 V CB -0.938 30.840 31.823 -0.076 0.000 0.651 171 V HN 0.539 nan 8.190 nan 0.000 0.450 172 R N -0.061 120.407 120.500 -0.053 0.000 2.094 172 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 172 R C 2.684 178.965 176.300 -0.031 0.000 1.137 172 R CA 2.066 58.143 56.100 -0.038 0.000 0.943 172 R CB -0.529 29.748 30.300 -0.037 0.000 0.850 172 R HN 0.517 nan 8.270 nan 0.000 0.433 173 S N 0.097 115.775 115.700 -0.037 0.000 2.383 173 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 173 S C 1.998 176.588 174.600 -0.017 0.000 1.026 173 S CA 0.922 59.106 58.200 -0.026 0.000 0.981 173 S CB -0.158 63.021 63.200 -0.035 0.000 0.818 173 S HN 0.355 nan 8.310 nan 0.000 0.472 174 L N 0.624 121.827 121.223 -0.033 0.000 2.093 174 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 174 L C 2.694 179.565 176.870 0.001 0.000 1.085 174 L CA 1.308 56.134 54.840 -0.024 0.000 0.755 174 L CB -0.393 41.633 42.059 -0.054 0.000 0.904 174 L HN 0.296 nan 8.230 nan 0.000 0.435 175 K N -0.074 120.322 120.400 -0.007 0.000 2.148 175 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 175 K C 1.926 178.535 176.600 0.015 0.000 1.050 175 K CA 1.038 57.327 56.287 0.003 0.000 0.942 175 K CB 0.023 32.518 32.500 -0.008 0.000 0.724 175 K HN 0.387 nan 8.250 nan 0.000 0.446 176 E N 0.750 120.959 120.200 0.014 0.000 2.107 176 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 176 E C 1.968 178.602 176.600 0.058 0.000 0.982 176 E CA 0.701 57.114 56.400 0.021 0.000 0.809 176 E CB 0.014 29.721 29.700 0.012 0.000 0.756 176 E HN 0.241 nan 8.360 nan 0.000 0.459 177 L N 0.921 122.198 121.223 0.090 0.000 2.141 177 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 177 L C 2.598 179.608 176.870 0.234 0.000 1.094 177 L CA 0.971 55.933 54.840 0.204 0.000 0.763 177 L CB -0.226 41.917 42.059 0.139 0.000 0.908 177 L HN 0.167 nan 8.230 nan 0.000 0.437 178 E N -0.023 120.248 120.200 0.119 0.000 2.153 178 E HA -0.248 4.101 4.350 -0.000 0.000 0.194 178 E C 2.103 178.744 176.600 0.070 0.000 0.988 178 E CA 1.030 57.488 56.400 0.097 0.000 0.811 178 E CB 0.132 29.862 29.700 0.050 0.000 0.746 178 E HN 0.544 nan 8.360 nan 0.000 0.466 179 Q N -0.037 119.785 119.800 0.036 0.000 2.123 179 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 179 Q C 1.993 177.955 176.000 -0.063 0.000 0.966 179 Q CA 1.181 56.979 55.803 -0.008 0.000 0.845 179 Q CB 0.086 28.814 28.738 -0.017 0.000 0.907 179 Q HN 0.156 nan 8.270 nan 0.000 0.439 180 K N -0.310 120.029 120.400 -0.103 0.000 2.228 180 K HA 0.001 4.320 4.320 -0.000 0.000 0.202 180 K C 0.033 176.248 176.600 -0.641 0.000 1.051 180 K CA 0.632 56.687 56.287 -0.386 0.000 0.960 180 K CB 0.401 32.605 32.500 -0.494 0.000 0.743 180 K HN 0.040 nan 8.250 nan 0.000 0.458 181 F N 0.857 120.806 119.950 -0.002 0.000 2.564 181 F HA 0.232 4.758 4.527 -0.000 0.000 0.329 181 F C -1.913 173.888 175.800 0.003 0.000 1.458 181 F CA -2.085 55.916 58.000 0.002 0.000 1.117 181 F CB 1.251 40.252 39.000 0.003 0.000 1.383 181 F HN -0.125 nan 8.300 nan 0.000 0.571 182 P HA -0.167 nan 4.420 nan 0.000 0.219 182 P C 1.258 178.602 177.300 0.074 0.000 1.146 182 P CA 1.407 64.550 63.100 0.072 0.000 0.808 182 P CB 0.221 31.938 31.700 0.029 0.000 0.779 183 S N -2.067 113.685 115.700 0.086 0.000 2.575 183 S HA 0.113 4.583 4.470 -0.000 0.000 0.215 183 S C 1.715 176.362 174.600 0.078 0.000 0.966 183 S CA -0.115 58.127 58.200 0.070 0.000 0.911 183 S CB -0.363 62.874 63.200 0.060 0.000 0.780 183 S HN 0.183 nan 8.310 nan 0.000 0.514 184 Q N 0.164 120.027 119.800 0.105 0.000 2.280 184 Q HA 0.518 4.858 4.340 -0.000 0.000 0.228 184 Q C -0.281 175.746 176.000 0.045 0.000 0.857 184 Q CA 0.107 55.956 55.803 0.076 0.000 0.939 184 Q CB 1.110 29.897 28.738 0.082 0.000 1.114 184 Q HN 0.628 nan 8.270 nan 0.000 0.514 185 I N 0.200 120.808 120.570 0.062 0.000 2.722 185 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 185 I C -1.821 174.321 176.117 0.042 0.000 1.267 185 I CA -0.828 60.494 61.300 0.037 0.000 1.036 185 I CB 2.014 40.028 38.000 0.022 0.000 1.281 185 I HN -0.150 nan 8.210 nan 0.000 0.423 186 R N 6.687 127.204 120.500 0.029 0.000 2.480 186 R HA 0.743 5.083 4.340 -0.000 0.000 0.306 186 R C -2.035 174.277 176.300 0.020 0.000 0.958 186 R CA -0.558 55.559 56.100 0.027 0.000 0.861 186 R CB 2.004 32.321 30.300 0.028 0.000 1.171 186 R HN 0.488 nan 8.270 nan 0.000 0.445 187 V N 4.434 124.357 119.914 0.015 0.000 2.378 187 V HA 0.338 4.457 4.120 -0.000 0.000 0.288 187 V C -0.593 175.505 176.094 0.006 0.000 1.016 187 V CA -0.638 61.666 62.300 0.007 0.000 0.840 187 V CB 1.563 33.384 31.823 -0.004 0.000 0.994 187 V HN 0.800 nan 8.190 nan 0.000 0.431 188 E N 3.767 123.972 120.200 0.008 0.000 2.185 188 E HA 0.497 4.847 4.350 -0.000 0.000 0.261 188 E C -1.302 175.294 176.600 -0.006 0.000 0.879 188 E CA -0.678 55.725 56.400 0.005 0.000 0.756 188 E CB 2.683 32.392 29.700 0.014 0.000 1.152 188 E HN 0.419 nan 8.360 nan 0.000 0.416 189 V N 4.587 124.494 119.914 -0.011 0.000 2.348 189 V HA 0.166 4.286 4.120 -0.000 0.000 0.270 189 V C -0.109 175.970 176.094 -0.024 0.000 1.037 189 V CA -0.632 61.656 62.300 -0.021 0.000 0.872 189 V CB 0.434 32.248 31.823 -0.016 0.000 1.002 189 V HN 0.594 nan 8.190 nan 0.000 0.464 190 I N 4.833 125.378 120.570 -0.043 0.000 2.329 190 I HA 0.149 4.319 4.170 -0.000 0.000 0.295 190 I C 0.621 176.720 176.117 -0.030 0.000 1.109 190 I CA 0.081 61.360 61.300 -0.035 0.000 1.297 190 I CB 0.111 38.082 38.000 -0.048 0.000 1.433 190 I HN 0.505 nan 8.210 nan 0.000 0.509 191 D N 6.019 126.410 120.400 -0.015 0.000 2.416 191 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 191 D C -0.055 176.242 176.300 -0.004 0.000 1.250 191 D CA 0.221 54.216 54.000 -0.009 0.000 0.967 191 D CB 0.270 41.068 40.800 -0.004 0.000 1.059 191 D HN 0.366 nan 8.370 nan 0.000 0.512 192 N N 0.012 118.709 118.700 -0.005 0.000 2.249 192 N HA 0.558 5.297 4.740 -0.000 0.000 0.296 192 N C 0.150 175.664 175.510 0.007 0.000 1.051 192 N CA -0.640 52.412 53.050 0.002 0.000 0.815 192 N CB 1.931 40.420 38.487 0.005 0.000 1.487 192 N HN 0.255 nan 8.380 nan 0.000 0.475 193 G N 0.831 109.636 108.800 0.009 0.000 4.541 193 G HA2 0.312 4.272 3.960 -0.000 0.000 0.221 193 G HA3 0.312 4.272 3.960 -0.000 0.000 0.221 193 G C -0.659 174.247 174.900 0.009 0.000 0.774 193 G CA 0.433 45.540 45.100 0.011 0.000 1.044 193 G HN 1.654 nan 8.290 nan 0.000 0.768 194 S N 0.000 115.705 115.700 0.009 0.000 2.498 194 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 194 S CA 0.000 58.205 58.200 0.008 0.000 1.107 194 S CB 0.000 63.205 63.200 0.008 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517