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 3p6y_1_H DATA FIRST_RESID 83 DATA SEQUENCE LYIGNLTWWT TDEDLTEAVH SLXVNDILEI KFFENRANGQ SKGFALVGVX DATA SEQUENCE SEASSKKLMD LLPKRELHGQ NPVVTP 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 83 L HA 0.000 nan 4.340 nan 0.000 0.000 83 L C 0.000 177.005 176.870 0.225 0.000 0.000 83 L CA 0.000 54.931 54.840 0.152 0.000 0.000 83 L CB 0.000 42.101 42.059 0.070 0.000 0.000 84 Y N 2.444 122.751 120.300 0.011 0.000 2.335 84 Y HA 0.756 5.306 4.550 0.000 0.000 0.331 84 Y C 0.574 176.477 175.900 0.004 0.000 1.094 84 Y CA -0.317 57.796 58.100 0.021 0.000 1.253 84 Y CB 1.371 39.815 38.460 -0.026 0.000 1.203 84 Y HN 0.620 nan 8.280 nan 0.000 0.508 85 I N 3.488 124.117 120.570 0.098 0.000 2.439 85 I HA 0.433 4.603 4.170 0.000 0.000 0.285 85 I C 0.328 176.502 176.117 0.095 0.000 1.021 85 I CA -0.291 61.047 61.300 0.062 0.000 1.091 85 I CB 1.593 39.595 38.000 0.003 0.000 1.242 85 I HN 0.687 nan 8.210 nan 0.000 0.439 86 G N 2.745 111.599 108.800 0.090 0.000 2.938 86 G HA2 0.285 4.245 3.960 0.000 0.000 0.258 86 G HA3 0.285 4.245 3.960 0.000 0.000 0.258 86 G C 0.114 175.064 174.900 0.083 0.000 1.356 86 G CA -0.648 44.523 45.100 0.118 0.000 1.052 86 G HN 0.698 nan 8.290 nan 0.000 0.550 87 N N -1.911 116.841 118.700 0.087 0.000 2.721 87 N HA -0.159 4.581 4.740 0.000 0.000 0.249 87 N C -0.224 175.298 175.510 0.021 0.000 1.072 87 N CA 0.459 53.540 53.050 0.051 0.000 0.710 87 N CB -1.359 37.142 38.487 0.023 0.000 0.993 87 N HN 0.443 nan 8.380 nan 0.000 0.547 88 L N -0.233 121.013 121.223 0.039 0.000 2.379 88 L HA 0.440 4.780 4.340 0.000 0.000 0.269 88 L C 1.212 178.005 176.870 -0.129 0.000 1.084 88 L CA -0.633 54.189 54.840 -0.030 0.000 0.802 88 L CB 1.174 43.260 42.059 0.044 0.000 1.175 88 L HN 0.228 nan 8.230 nan 0.000 0.448 89 T N -3.023 111.299 114.554 -0.387 0.000 2.910 89 T HA 0.070 4.420 4.350 0.000 0.000 0.293 89 T C 1.129 175.462 174.700 -0.612 0.000 1.015 89 T CA -0.733 60.900 62.100 -0.778 0.000 1.094 89 T CB 0.809 68.546 68.868 -1.884 0.000 0.968 89 T HN 0.769 nan 8.240 nan 0.000 0.521 90 W N 1.044 122.174 121.300 -0.283 0.000 2.632 90 W HA 0.015 4.675 4.660 0.000 0.000 0.248 90 W C 0.558 177.073 176.519 -0.006 0.000 1.259 90 W CA -0.091 57.215 57.345 -0.065 0.000 1.288 90 W CB -1.092 28.403 29.460 0.059 0.000 1.136 90 W HN 0.934 nan 8.180 nan 0.000 0.640 91 W N 1.922 122.955 121.300 -0.445 0.000 3.123 91 W HA 0.447 5.107 4.660 -0.000 0.000 0.383 91 W C -0.471 175.832 176.519 -0.359 0.000 1.102 91 W CA -0.855 56.231 57.345 -0.432 0.000 1.865 91 W CB -0.974 28.033 29.460 -0.756 0.000 1.111 91 W HN -0.397 nan 8.180 nan 0.000 0.621 92 T N 2.548 116.853 114.554 -0.415 0.000 2.727 92 T HA 0.249 4.599 4.350 0.000 0.000 0.295 92 T C 0.870 175.545 174.700 -0.041 0.000 0.915 92 T CA 0.172 62.177 62.100 -0.158 0.000 1.066 92 T CB 0.611 69.441 68.868 -0.065 0.000 0.891 92 T HN 0.220 nan 8.240 nan 0.000 0.516 93 T N 0.044 114.609 114.554 0.018 0.000 2.770 93 T HA 0.179 4.529 4.350 0.000 0.000 0.281 93 T C 1.118 175.893 174.700 0.124 0.000 0.981 93 T CA -0.595 61.486 62.100 -0.031 0.000 0.955 93 T CB 0.607 69.483 68.868 0.014 0.000 1.060 93 T HN 0.480 nan 8.240 nan 0.000 0.531 94 D N -0.397 120.075 120.400 0.121 0.000 2.144 94 D HA -0.100 4.540 4.640 0.000 0.000 0.200 94 D C 1.704 178.104 176.300 0.168 0.000 0.978 94 D CA 1.075 55.248 54.000 0.290 0.000 0.833 94 D CB -0.465 40.496 40.800 0.269 0.000 0.961 94 D HN 0.788 nan 8.370 nan 0.000 0.470 95 E N 0.162 120.430 120.200 0.114 0.000 2.106 95 E HA -0.145 4.205 4.350 0.000 0.000 0.192 95 E C 1.314 177.974 176.600 0.099 0.000 0.984 95 E CA 1.031 57.489 56.400 0.097 0.000 0.806 95 E CB -0.006 29.740 29.700 0.076 0.000 0.750 95 E HN 0.273 nan 8.360 nan 0.000 0.458 96 D N 0.625 121.093 120.400 0.113 0.000 2.117 96 D HA -0.137 4.503 4.640 0.000 0.000 0.197 96 D C 1.880 178.228 176.300 0.080 0.000 0.987 96 D CA 0.655 54.718 54.000 0.106 0.000 0.829 96 D CB -0.074 40.828 40.800 0.170 0.000 0.961 96 D HN 0.072 nan 8.370 nan 0.000 0.460 97 L N 0.413 121.699 121.223 0.106 0.000 2.179 97 L HA -0.051 4.289 4.340 0.000 0.000 0.208 97 L C 2.107 178.986 176.870 0.014 0.000 1.096 97 L CA 1.370 56.247 54.840 0.062 0.000 0.779 97 L CB -0.468 41.641 42.059 0.084 0.000 0.922 97 L HN -0.055 nan 8.230 nan 0.000 0.443 98 T N -0.775 113.802 114.554 0.037 0.000 2.857 98 T HA -0.081 4.269 4.350 0.000 0.000 0.266 98 T C 1.917 176.645 174.700 0.046 0.000 1.048 98 T CA 1.320 63.424 62.100 0.006 0.000 1.139 98 T CB -0.408 68.511 68.868 0.085 0.000 0.874 98 T HN 0.556 nan 8.240 nan 0.000 0.455 99 E N 0.978 121.231 120.200 0.088 0.000 2.347 99 E HA 0.343 4.693 4.350 0.000 0.000 0.196 99 E C 2.083 178.716 176.600 0.055 0.000 1.008 99 E CA 1.002 57.463 56.400 0.102 0.000 0.852 99 E CB -0.758 28.987 29.700 0.075 0.000 0.783 99 E HN 0.635 nan 8.360 nan 0.000 0.505 100 A N -0.185 122.644 122.820 0.016 0.000 2.132 100 A HA 0.329 4.649 4.320 0.000 0.000 0.213 100 A C 2.463 180.031 177.584 -0.026 0.000 1.154 100 A CA 1.036 53.069 52.037 -0.006 0.000 0.753 100 A CB 0.183 19.172 19.000 -0.017 0.000 0.826 100 A HN 0.355 nan 8.150 nan 0.000 0.469 101 V N -0.754 119.117 119.914 -0.071 0.000 2.446 101 V HA -0.154 3.966 4.120 0.000 0.000 0.244 101 V C 2.041 178.057 176.094 -0.130 0.000 1.039 101 V CA 1.853 64.071 62.300 -0.137 0.000 1.045 101 V CB -0.896 30.788 31.823 -0.231 0.000 0.681 101 V HN 0.729 nan 8.190 nan 0.000 0.459 102 H N -0.126 118.947 119.070 0.005 0.000 2.559 102 H HA 0.056 4.612 4.556 0.000 0.000 0.273 102 H C 2.278 177.607 175.328 0.002 0.000 1.000 102 H CA 0.945 56.995 56.048 0.004 0.000 1.195 102 H CB 0.068 29.834 29.762 0.006 0.000 1.368 102 H HN 0.557 nan 8.280 nan 0.000 0.592 103 S N 0.465 116.218 115.700 0.088 0.000 2.478 103 S HA 0.130 4.601 4.470 0.000 0.000 0.222 103 S C 0.992 175.610 174.600 0.029 0.000 1.008 103 S CA 0.186 58.416 58.200 0.050 0.000 0.928 103 S CB 0.178 63.396 63.200 0.030 0.000 0.781 103 S HN 0.100 nan 8.310 nan 0.000 0.518 107 N N 1.178 119.954 118.700 0.127 0.000 2.370 107 N HA 0.465 5.205 4.740 0.000 0.000 0.198 107 N C 0.406 175.992 175.510 0.127 0.000 1.156 107 N CA 1.250 54.430 53.050 0.218 0.000 0.839 107 N CB 0.271 38.852 38.487 0.156 0.000 0.989 107 N HN 1.723 nan 8.380 nan 0.000 0.468 108 D N -0.294 120.140 120.400 0.057 0.000 2.473 108 D HA 0.661 5.301 4.640 0.000 0.000 0.226 108 D C -0.391 175.913 176.300 0.007 0.000 1.089 108 D CA 0.225 54.245 54.000 0.033 0.000 0.883 108 D CB 0.146 40.959 40.800 0.022 0.000 1.029 108 D HN 0.963 nan 8.370 nan 0.000 0.517 109 I N -0.048 120.529 120.570 0.013 0.000 2.548 109 I HA 0.801 4.971 4.170 0.000 0.000 0.287 109 I C 1.544 177.665 176.117 0.007 0.000 1.103 109 I CA -0.444 60.851 61.300 -0.009 0.000 1.049 109 I CB 0.821 38.793 38.000 -0.046 0.000 1.232 109 I HN 0.941 nan 8.210 nan 0.000 0.429 110 L N 2.531 123.755 121.223 0.001 0.000 2.071 110 L HA 0.850 5.190 4.340 0.000 0.000 0.201 110 L C 1.047 177.919 176.870 0.002 0.000 1.076 110 L CA 2.187 57.030 54.840 0.005 0.000 0.755 110 L CB -1.032 41.029 42.059 0.004 0.000 0.915 110 L HN 2.139 nan 8.230 nan 0.000 0.445 111 E N -1.001 119.194 120.200 -0.009 0.000 2.363 111 E HA 0.678 5.028 4.350 0.000 0.000 0.281 111 E C -1.394 175.183 176.600 -0.039 0.000 0.953 111 E CA -0.316 56.075 56.400 -0.015 0.000 0.778 111 E CB 0.924 30.616 29.700 -0.014 0.000 1.220 111 E HN 0.619 nan 8.360 nan 0.000 0.431 112 I N 1.613 122.157 120.570 -0.044 0.000 2.354 112 I HA 0.495 4.665 4.170 0.000 0.000 0.292 112 I C 0.017 176.066 176.117 -0.114 0.000 0.989 112 I CA -0.799 60.439 61.300 -0.103 0.000 1.188 112 I CB 1.976 39.917 38.000 -0.098 0.000 1.342 112 I HN 0.486 nan 8.210 nan 0.000 0.457 113 K N 6.677 126.953 120.400 -0.207 0.000 2.450 113 K HA 0.496 4.817 4.320 0.000 0.000 0.257 113 K C -1.340 175.048 176.600 -0.353 0.000 0.953 113 K CA -0.477 55.677 56.287 -0.222 0.000 0.844 113 K CB 1.017 33.367 32.500 -0.249 0.000 1.103 113 K HN 0.278 nan 8.250 nan 0.000 0.429 114 F N 3.323 123.136 119.950 -0.229 0.000 2.375 114 F HA 0.353 4.880 4.527 -0.000 0.000 0.333 114 F C 0.011 175.586 175.800 -0.376 0.000 1.104 114 F CA -0.199 57.677 58.000 -0.206 0.000 1.149 114 F CB 0.697 39.623 39.000 -0.123 0.000 1.190 114 F HN 0.379 nan 8.300 nan 0.000 0.533 115 F N 2.331 122.203 119.950 -0.130 0.000 2.404 115 F HA 0.349 4.876 4.527 0.000 0.000 0.354 115 F C 0.120 175.775 175.800 -0.240 0.000 1.122 115 F CA -0.500 57.337 58.000 -0.271 0.000 1.080 115 F CB 0.805 39.433 39.000 -0.619 0.000 1.131 115 F HN 0.399 nan 8.300 nan 0.000 0.471 116 E N 1.785 121.985 120.200 0.000 0.000 2.367 116 E HA 0.272 4.622 4.350 0.000 0.000 0.273 116 E C -1.434 175.166 176.600 0.000 0.000 0.903 116 E CA -1.233 55.158 56.400 -0.015 0.000 0.764 116 E CB 1.762 31.447 29.700 -0.025 0.000 1.252 116 E HN 0.296 nan 8.360 nan 0.000 0.446 117 N N 0.315 119.010 118.700 -0.009 0.000 2.452 117 N HA 0.018 4.758 4.740 0.000 0.000 0.266 117 N C 0.954 176.459 175.510 -0.009 0.000 1.175 117 N CA 0.722 53.770 53.050 -0.004 0.000 0.945 117 N CB 1.134 39.610 38.487 -0.019 0.000 1.063 117 N HN 0.694 nan 8.380 nan 0.000 0.472 118 R N 3.328 123.829 120.500 0.002 0.000 2.189 118 R HA 0.043 4.384 4.340 0.000 0.000 0.218 118 R C 2.025 178.319 176.300 -0.009 0.000 1.074 118 R CA 1.602 57.701 56.100 -0.003 0.000 0.991 118 R CB -1.136 29.168 30.300 0.007 0.000 0.883 118 R HN 0.722 nan 8.270 nan 0.000 0.457 119 A N 1.860 124.674 122.820 -0.011 0.000 1.898 119 A HA -0.095 4.225 4.320 0.000 0.000 0.214 119 A C 1.763 179.331 177.584 -0.026 0.000 1.183 119 A CA 1.611 53.638 52.037 -0.016 0.000 0.622 119 A CB -0.045 18.945 19.000 -0.016 0.000 0.824 119 A HN 0.718 nan 8.150 nan 0.000 0.444 120 N N -3.547 115.132 118.700 -0.035 0.000 2.143 120 N HA 0.269 5.009 4.740 0.000 0.000 0.222 120 N C 0.867 176.347 175.510 -0.050 0.000 1.264 120 N CA 1.111 54.132 53.050 -0.047 0.000 0.897 120 N CB 0.095 38.543 38.487 -0.065 0.000 1.092 120 N HN 0.802 nan 8.380 nan 0.000 0.516 121 G N 0.128 108.903 108.800 -0.042 0.000 2.179 121 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 121 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 121 G C -0.259 174.614 174.900 -0.046 0.000 0.977 121 G CA 0.357 45.433 45.100 -0.041 0.000 0.641 121 G HN 0.670 nan 8.290 nan 0.000 0.533 122 Q N 0.877 120.641 119.800 -0.059 0.000 2.352 122 Q HA 0.482 4.822 4.340 0.000 0.000 0.260 122 Q C 0.716 176.703 176.000 -0.021 0.000 0.976 122 Q CA 0.326 56.092 55.803 -0.061 0.000 0.881 122 Q CB 0.599 29.249 28.738 -0.146 0.000 1.235 122 Q HN 0.337 nan 8.270 nan 0.000 0.419 123 S N 2.402 118.122 115.700 0.033 0.000 2.549 123 S HA 0.040 4.511 4.470 0.000 0.000 0.283 123 S C 0.669 175.295 174.600 0.044 0.000 1.320 123 S CA 0.003 58.228 58.200 0.042 0.000 1.058 123 S CB 0.543 63.787 63.200 0.073 0.000 0.882 123 S HN 0.673 nan 8.310 nan 0.000 0.498 124 K N 2.977 123.343 120.400 -0.058 0.000 2.366 124 K HA 0.129 4.449 4.320 0.000 0.000 0.198 124 K C 1.310 177.916 176.600 0.010 0.000 1.044 124 K CA 0.633 56.869 56.287 -0.086 0.000 0.973 124 K CB -0.030 32.294 32.500 -0.294 0.000 0.767 124 K HN 0.958 nan 8.250 nan 0.000 0.475 125 G N 1.216 110.022 108.800 0.011 0.000 2.168 125 G HA2 -0.192 3.768 3.960 0.000 0.000 0.197 125 G HA3 -0.192 3.768 3.960 0.000 0.000 0.197 125 G C -0.209 174.836 174.900 0.242 0.000 0.997 125 G CA -0.089 45.101 45.100 0.150 0.000 0.658 125 G HN 0.286 nan 8.290 nan 0.000 0.513 126 F N -1.391 118.627 119.950 0.113 0.000 2.641 126 F HA 0.911 5.438 4.527 0.000 0.000 0.308 126 F C -0.321 175.513 175.800 0.057 0.000 1.105 126 F CA -1.334 56.684 58.000 0.029 0.000 0.964 126 F CB 1.085 40.049 39.000 -0.061 0.000 1.294 126 F HN 0.816 nan 8.300 nan 0.000 0.442 127 A N 2.172 125.027 122.820 0.059 0.000 2.515 127 A HA 0.831 5.151 4.320 0.000 0.000 0.296 127 A C -2.326 175.183 177.584 -0.125 0.000 1.094 127 A CA -0.888 51.056 52.037 -0.156 0.000 0.718 127 A CB 1.914 20.424 19.000 -0.818 0.000 1.307 127 A HN 1.204 nan 8.150 nan 0.000 0.408 128 L N 1.692 122.837 121.223 -0.129 0.000 2.298 128 L HA 0.704 5.045 4.340 0.000 0.000 0.284 128 L C -1.227 175.579 176.870 -0.107 0.000 1.013 128 L CA -0.266 54.518 54.840 -0.093 0.000 0.824 128 L CB 1.451 43.508 42.059 -0.002 0.000 1.221 128 L HN 0.417 nan 8.230 nan 0.000 0.418 129 V N 4.416 124.294 119.914 -0.062 0.000 2.459 129 V HA 0.715 4.835 4.120 0.000 0.000 0.295 129 V C 0.683 176.767 176.094 -0.017 0.000 1.029 129 V CA -0.405 61.856 62.300 -0.065 0.000 0.874 129 V CB 1.433 33.210 31.823 -0.078 0.000 0.985 129 V HN 0.894 nan 8.190 nan 0.000 0.438 130 G N 3.090 111.878 108.800 -0.020 0.000 2.322 130 G HA2 0.668 4.628 3.960 0.000 0.000 0.309 130 G HA3 0.668 4.628 3.960 0.000 0.000 0.309 130 G C -0.368 174.527 174.900 -0.008 0.000 1.121 130 G CA 0.084 45.182 45.100 -0.003 0.000 0.886 130 G HN 1.006 nan 8.290 nan 0.000 0.447 134 E N 1.241 121.443 120.200 0.003 0.000 2.208 134 E HA 0.167 4.517 4.350 0.000 0.000 0.193 134 E C 1.937 178.537 176.600 0.000 0.000 0.988 134 E CA 1.549 57.950 56.400 0.001 0.000 0.828 134 E CB -0.488 29.212 29.700 0.001 0.000 0.763 134 E HN 0.853 nan 8.360 nan 0.000 0.478 135 A N 0.323 123.144 122.820 0.001 0.000 2.014 135 A HA 0.253 4.574 4.320 0.000 0.000 0.218 135 A C 2.775 180.359 177.584 0.000 0.000 1.163 135 A CA 2.248 54.286 52.037 0.001 0.000 0.652 135 A CB -0.511 18.491 19.000 0.003 0.000 0.808 135 A HN 0.740 nan 8.150 nan 0.000 0.449 136 S N -0.520 115.180 115.700 -0.001 0.000 2.421 136 S HA 0.289 4.759 4.470 0.000 0.000 0.224 136 S C 2.249 176.845 174.600 -0.006 0.000 1.035 136 S CA 1.441 59.639 58.200 -0.004 0.000 0.953 136 S CB -0.659 62.538 63.200 -0.006 0.000 0.810 136 S HN 0.773 nan 8.310 nan 0.000 0.497 137 S N 0.868 116.566 115.700 -0.003 0.000 2.423 137 S HA 0.186 4.656 4.470 0.000 0.000 0.231 137 S C 2.106 176.704 174.600 -0.003 0.000 1.014 137 S CA 1.996 60.195 58.200 -0.002 0.000 0.965 137 S CB -0.582 62.619 63.200 0.002 0.000 0.785 137 S HN 0.745 nan 8.310 nan 0.000 0.495 138 K N 0.271 120.669 120.400 -0.003 0.000 2.284 138 K HA 0.420 4.740 4.320 0.000 0.000 0.198 138 K C 2.323 178.921 176.600 -0.005 0.000 1.048 138 K CA 1.325 57.609 56.287 -0.004 0.000 0.987 138 K CB -1.260 31.238 32.500 -0.004 0.000 0.800 138 K HN 0.640 nan 8.250 nan 0.000 0.486 139 K N 0.332 120.730 120.400 -0.004 0.000 2.103 139 K HA 0.398 4.718 4.320 0.000 0.000 0.204 139 K C 2.615 179.210 176.600 -0.007 0.000 1.052 139 K CA 1.532 57.816 56.287 -0.005 0.000 0.945 139 K CB -1.430 31.068 32.500 -0.003 0.000 0.722 139 K HN 0.769 nan 8.250 nan 0.000 0.443 140 L N -0.820 120.397 121.223 -0.009 0.000 2.313 140 L HA 0.274 4.614 4.340 0.000 0.000 0.214 140 L C 2.747 179.612 176.870 -0.008 0.000 1.119 140 L CA 2.033 56.865 54.840 -0.012 0.000 0.809 140 L CB -1.082 40.967 42.059 -0.017 0.000 0.933 140 L HN 0.528 nan 8.230 nan 0.000 0.449 141 M N 0.094 119.690 119.600 -0.006 0.000 2.492 141 M HA 0.070 4.550 4.480 0.000 0.000 0.262 141 M C 1.952 178.248 176.300 -0.007 0.000 1.090 141 M CA 1.854 57.151 55.300 -0.005 0.000 1.110 141 M CB -0.880 31.717 32.600 -0.006 0.000 1.407 141 M HN 0.887 nan 8.290 nan 0.000 0.470 142 D N -2.096 118.300 120.400 -0.007 0.000 2.454 142 D HA 0.503 5.143 4.640 0.000 0.000 0.219 142 D C 1.567 177.864 176.300 -0.006 0.000 1.081 142 D CA 1.016 55.012 54.000 -0.006 0.000 0.867 142 D CB -0.139 40.658 40.800 -0.006 0.000 1.054 142 D HN 0.600 nan 8.370 nan 0.000 0.500 143 L N -0.626 120.593 121.223 -0.007 0.000 2.575 143 L HA 0.723 5.063 4.340 0.000 0.000 0.228 143 L C 2.979 179.843 176.870 -0.009 0.000 1.075 143 L CA 1.207 56.043 54.840 -0.007 0.000 0.867 143 L CB -1.071 40.984 42.059 -0.006 0.000 1.097 143 L HN 0.696 nan 8.230 nan 0.000 0.485 144 L N -1.237 119.980 121.223 -0.010 0.000 2.072 144 L HA 0.119 4.459 4.340 0.000 0.000 0.205 144 L C 0.857 177.721 176.870 -0.011 0.000 1.079 144 L CA 1.998 56.830 54.840 -0.012 0.000 0.752 144 L CB -2.301 39.749 42.059 -0.014 0.000 0.906 144 L HN 0.503 nan 8.230 nan 0.000 0.436 145 P HA 0.110 nan 4.420 nan 0.000 0.244 145 P C 1.050 178.345 177.300 -0.008 0.000 1.211 145 P CA 1.402 64.497 63.100 -0.008 0.000 0.760 145 P CB -0.414 31.282 31.700 -0.006 0.000 0.961 146 K N -1.763 118.631 120.400 -0.009 0.000 2.374 146 K HA 0.447 4.767 4.320 0.000 0.000 0.202 146 K C 1.146 177.739 176.600 -0.011 0.000 1.040 146 K CA 0.344 56.626 56.287 -0.009 0.000 1.085 146 K CB -0.392 32.104 32.500 -0.007 0.000 0.873 146 K HN 0.206 nan 8.250 nan 0.000 0.539 147 R N 2.315 122.806 120.500 -0.015 0.000 2.272 147 R HA 0.445 4.785 4.340 0.000 0.000 0.323 147 R C -0.086 176.197 176.300 -0.029 0.000 1.002 147 R CA -0.215 55.873 56.100 -0.020 0.000 0.900 147 R CB -0.874 29.414 30.300 -0.020 0.000 1.151 147 R HN 0.802 nan 8.270 nan 0.000 0.507 148 E N 0.523 120.705 120.200 -0.030 0.000 2.383 148 E HA 0.610 4.960 4.350 0.000 0.000 0.264 148 E C -0.231 176.326 176.600 -0.071 0.000 1.050 148 E CA -0.113 56.265 56.400 -0.038 0.000 0.896 148 E CB 1.422 31.108 29.700 -0.024 0.000 0.982 148 E HN 0.574 nan 8.360 nan 0.000 0.424 149 L N 2.499 123.669 121.223 -0.089 0.000 2.406 149 L HA 0.392 4.732 4.340 0.000 0.000 0.272 149 L C 0.156 176.938 176.870 -0.147 0.000 0.980 149 L CA -1.042 53.681 54.840 -0.194 0.000 0.831 149 L CB 0.332 42.290 42.059 -0.168 0.000 1.253 149 L HN 0.874 nan 8.230 nan 0.000 0.406 150 H N 2.120 121.188 119.070 -0.003 0.000 2.820 150 H HA -0.187 4.369 4.556 0.000 0.000 0.295 150 H C 1.445 176.801 175.328 0.047 0.000 1.187 150 H CA 1.555 57.635 56.048 0.052 0.000 1.144 150 H CB -1.160 28.597 29.762 -0.009 0.000 1.354 150 H HN 2.462 nan 8.280 nan 0.000 0.395 151 G N -0.309 108.542 108.800 0.084 0.000 2.141 151 G HA2 -0.257 3.703 3.960 0.000 0.000 0.231 151 G HA3 -0.257 3.703 3.960 0.000 0.000 0.231 151 G C -0.027 174.894 174.900 0.034 0.000 0.984 151 G CA 0.485 45.626 45.100 0.068 0.000 0.660 151 G HN 0.578 nan 8.290 nan 0.000 0.525 152 Q N -0.733 119.070 119.800 0.005 0.000 2.379 152 Q HA 0.454 4.794 4.340 0.000 0.000 0.278 152 Q C -0.845 175.145 176.000 -0.017 0.000 1.068 152 Q CA -0.809 54.989 55.803 -0.009 0.000 0.816 152 Q CB 1.419 30.140 28.738 -0.029 0.000 1.387 152 Q HN 0.342 nan 8.270 nan 0.000 0.413 153 N N 1.940 120.634 118.700 -0.010 0.000 2.455 153 N HA 0.366 5.106 4.740 0.000 0.000 0.280 153 N C -2.598 172.907 175.510 -0.008 0.000 1.055 153 N CA -1.307 51.737 53.050 -0.010 0.000 0.961 153 N CB 0.953 39.437 38.487 -0.006 0.000 1.121 153 N HN 0.164 nan 8.380 nan 0.000 0.476 154 P HA 0.140 nan 4.420 nan 0.000 0.274 154 P C -0.942 176.360 177.300 0.003 0.000 1.231 154 P CA -0.329 62.771 63.100 -0.000 0.000 0.790 154 P CB 0.844 32.542 31.700 -0.003 0.000 0.951 155 V N 2.648 122.569 119.914 0.010 0.000 2.487 155 V HA 0.298 4.418 4.120 0.000 0.000 0.298 155 V C -0.039 176.065 176.094 0.016 0.000 1.028 155 V CA -0.668 61.636 62.300 0.007 0.000 0.860 155 V CB 2.069 33.893 31.823 0.002 0.000 0.991 155 V HN 0.218 nan 8.190 nan 0.000 0.427 156 V N 3.805 123.725 119.914 0.010 0.000 2.472 156 V HA 0.767 4.887 4.120 0.000 0.000 0.290 156 V C 0.122 176.223 176.094 0.011 0.000 1.037 156 V CA -0.158 62.153 62.300 0.018 0.000 0.908 156 V CB 1.809 33.637 31.823 0.009 0.000 0.985 156 V HN 0.990 nan 8.190 nan 0.000 0.454 157 T N 5.615 120.188 114.554 0.031 0.000 2.982 157 T HA 0.454 4.804 4.350 0.000 0.000 0.321 157 T C -2.851 171.855 174.700 0.009 0.000 1.229 157 T CA -0.800 61.294 62.100 -0.009 0.000 1.044 157 T CB 2.572 71.407 68.868 -0.056 0.000 1.184 157 T HN 0.486 nan 8.240 nan 0.000 0.477 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 158 P CB 0.000 31.679 31.700 -0.034 0.000 0.726