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 2r93_1_F DATA FIRST_RESID 68 DATA SEQUENCE TLKEKAIPKD QRATTPYMTK YERARILGTR ALQISMNAPV FVDLEGETDP DATA SEQUENCE LRIAMKELAE KKIPLVIRRY LPDGSFEDWS VEELIVDL 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 68 T HA 0.000 nan 4.350 nan 0.000 0.228 68 T C 0.000 174.693 174.700 -0.012 0.000 1.109 68 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 68 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 69 L N 1.143 122.350 121.223 -0.027 0.000 2.787 69 L HA 0.513 4.853 4.340 -0.000 0.000 0.260 69 L C -0.311 176.519 176.870 -0.067 0.000 0.921 69 L CA -0.526 54.277 54.840 -0.061 0.000 0.984 69 L CB 2.167 44.164 42.059 -0.103 0.000 1.519 69 L HN 0.498 nan 8.230 nan 0.000 0.452 70 K N 0.948 121.310 120.400 -0.063 0.000 2.412 70 K HA 0.185 4.505 4.320 -0.000 0.000 0.202 70 K C 0.754 177.298 176.600 -0.094 0.000 1.102 70 K CA 0.053 56.312 56.287 -0.047 0.000 1.027 70 K CB 0.824 33.312 32.500 -0.020 0.000 0.931 70 K HN 0.581 nan 8.250 nan 0.000 0.557 71 E N 1.106 121.248 120.200 -0.098 0.000 2.274 71 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 71 E C 1.250 177.746 176.600 -0.174 0.000 0.996 71 E CA 0.853 57.191 56.400 -0.105 0.000 0.840 71 E CB 0.159 29.814 29.700 -0.075 0.000 0.772 71 E HN 0.042 nan 8.360 nan 0.000 0.491 72 K N 0.311 120.551 120.400 -0.268 0.000 2.437 72 K HA 0.199 4.519 4.320 -0.000 0.000 0.198 72 K C -0.407 175.664 176.600 -0.882 0.000 1.024 72 K CA -0.177 55.836 56.287 -0.457 0.000 1.148 72 K CB 0.719 32.961 32.500 -0.429 0.000 0.860 72 K HN -0.053 nan 8.250 nan 0.000 0.515 73 A N 1.776 124.256 122.820 -0.566 0.000 2.536 73 A HA 0.344 4.664 4.320 -0.000 0.000 0.329 73 A C -0.151 177.359 177.584 -0.123 0.000 1.321 73 A CA -0.674 51.111 52.037 -0.420 0.000 0.804 73 A CB 0.001 18.977 19.000 -0.040 0.000 1.126 73 A HN 0.197 nan 8.150 nan 0.000 0.480 74 I N 3.744 124.262 120.570 -0.085 0.000 2.880 74 I HA 0.029 4.199 4.170 -0.000 0.000 0.296 74 I C -1.373 174.741 176.117 -0.005 0.000 1.220 74 I CA -0.677 60.606 61.300 -0.028 0.000 1.435 74 I CB 0.645 38.652 38.000 0.012 0.000 1.339 74 I HN 0.476 nan 8.210 nan 0.000 0.583 75 P HA 0.036 nan 4.420 nan 0.000 0.272 75 P C -0.034 177.224 177.300 -0.070 0.000 1.230 75 P CA -0.426 62.651 63.100 -0.038 0.000 0.788 75 P CB 0.795 32.471 31.700 -0.039 0.000 0.949 76 K N 0.222 120.564 120.400 -0.095 0.000 2.211 76 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 76 K C 0.970 177.466 176.600 -0.172 0.000 1.047 76 K CA 1.266 57.453 56.287 -0.167 0.000 0.935 76 K CB -0.258 32.151 32.500 -0.152 0.000 0.728 76 K HN 0.489 nan 8.250 nan 0.000 0.452 77 D N -0.893 119.442 120.400 -0.109 0.000 2.432 77 D HA 0.072 4.712 4.640 -0.000 0.000 0.258 77 D C -0.063 176.197 176.300 -0.066 0.000 1.146 77 D CA 0.116 54.063 54.000 -0.088 0.000 1.015 77 D CB 1.028 41.791 40.800 -0.062 0.000 1.107 77 D HN 0.149 nan 8.370 nan 0.000 0.529 78 Q N -1.225 118.550 119.800 -0.042 0.000 2.305 78 Q HA -0.259 4.081 4.340 -0.000 0.000 0.203 78 Q C -0.201 175.799 176.000 -0.001 0.000 0.663 78 Q CA 0.930 56.722 55.803 -0.018 0.000 1.389 78 Q CB -0.918 27.810 28.738 -0.017 0.000 1.566 78 Q HN 0.366 nan 8.270 nan 0.000 0.755 79 R N -0.275 120.211 120.500 -0.024 0.000 2.522 79 R HA 0.207 4.547 4.340 -0.000 0.000 0.284 79 R C 1.056 177.429 176.300 0.121 0.000 1.032 79 R CA 0.821 56.937 56.100 0.026 0.000 1.049 79 R CB 0.461 30.685 30.300 -0.126 0.000 0.956 79 R HN 0.338 nan 8.270 nan 0.000 0.422 80 A N 2.484 125.411 122.820 0.179 0.000 1.963 80 A HA 0.034 4.354 4.320 -0.000 0.000 0.207 80 A C 0.670 178.379 177.584 0.209 0.000 1.243 80 A CA 0.630 52.767 52.037 0.166 0.000 0.728 80 A CB -0.372 18.694 19.000 0.109 0.000 0.895 80 A HN 0.815 nan 8.150 nan 0.000 0.467 81 T N -0.666 114.040 114.554 0.252 0.000 2.701 81 T HA 0.148 4.498 4.350 -0.000 0.000 0.354 81 T C 0.393 175.119 174.700 0.043 0.000 1.085 81 T CA 0.548 62.721 62.100 0.122 0.000 1.094 81 T CB -0.458 68.425 68.868 0.025 0.000 1.010 81 T HN 0.240 nan 8.240 nan 0.000 0.548 82 T N 3.908 118.401 114.554 -0.101 0.000 2.902 82 T HA 0.194 4.544 4.350 -0.000 0.000 0.301 82 T C -1.400 173.116 174.700 -0.308 0.000 1.012 82 T CA -0.684 61.364 62.100 -0.086 0.000 1.151 82 T CB 0.621 69.480 68.868 -0.015 0.000 0.946 82 T HN 0.514 nan 8.240 nan 0.000 0.542 83 P HA 0.011 nan 4.420 nan 0.000 0.228 83 P C -0.385 176.670 177.300 -0.409 0.000 1.151 83 P CA 0.865 63.854 63.100 -0.185 0.000 0.770 83 P CB 0.075 31.660 31.700 -0.191 0.000 0.786 84 Y N -1.681 118.538 120.300 -0.135 0.000 2.458 84 Y HA 0.443 4.993 4.550 -0.000 0.000 0.322 84 Y C 0.953 176.754 175.900 -0.164 0.000 1.259 84 Y CA -1.306 56.734 58.100 -0.101 0.000 1.302 84 Y CB 0.566 38.992 38.460 -0.058 0.000 1.314 84 Y HN -0.288 nan 8.280 nan 0.000 0.509 85 M N 2.003 121.656 119.600 0.088 0.000 2.209 85 M HA 0.292 4.772 4.480 -0.000 0.000 0.355 85 M C -0.314 176.002 176.300 0.027 0.000 1.171 85 M CA -0.612 54.692 55.300 0.007 0.000 1.069 85 M CB 0.883 33.497 32.600 0.023 0.000 1.622 85 M HN 0.845 nan 8.290 nan 0.000 0.459 86 T N 1.577 116.140 114.554 0.016 0.000 2.913 86 T HA 0.243 4.593 4.350 -0.000 0.000 0.297 86 T C 1.030 175.758 174.700 0.047 0.000 1.029 86 T CA -0.542 61.598 62.100 0.067 0.000 1.104 86 T CB 0.853 69.807 68.868 0.143 0.000 0.964 86 T HN 0.898 nan 8.240 nan 0.000 0.532 87 K N 1.436 121.826 120.400 -0.018 0.000 2.160 87 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 87 K C 1.261 177.722 176.600 -0.231 0.000 1.047 87 K CA 1.712 57.902 56.287 -0.161 0.000 0.930 87 K CB -0.745 31.587 32.500 -0.279 0.000 0.720 87 K HN 0.731 nan 8.250 nan 0.000 0.450 88 Y N 2.089 122.381 120.300 -0.015 0.000 2.200 88 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 88 Y C 2.313 178.208 175.900 -0.010 0.000 1.137 88 Y CA 1.332 59.425 58.100 -0.012 0.000 1.163 88 Y CB -0.208 38.244 38.460 -0.013 0.000 0.988 88 Y HN 0.171 nan 8.280 nan 0.000 0.518 89 E N 0.310 120.591 120.200 0.136 0.000 2.017 89 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 89 E C 2.237 178.859 176.600 0.037 0.000 0.997 89 E CA 1.428 57.871 56.400 0.072 0.000 0.804 89 E CB -0.299 29.426 29.700 0.042 0.000 0.757 89 E HN 0.410 nan 8.360 nan 0.000 0.448 90 R N 1.581 122.091 120.500 0.016 0.000 2.112 90 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 90 R C 2.260 178.556 176.300 -0.007 0.000 1.137 90 R CA 2.047 58.148 56.100 0.002 0.000 0.944 90 R CB -0.692 29.601 30.300 -0.012 0.000 0.857 90 R HN 0.141 nan 8.270 nan 0.000 0.435 91 A N 0.717 123.519 122.820 -0.031 0.000 1.908 91 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 91 A C 2.389 179.971 177.584 -0.004 0.000 1.181 91 A CA 1.767 53.783 52.037 -0.036 0.000 0.627 91 A CB -0.707 18.245 19.000 -0.080 0.000 0.818 91 A HN 0.533 nan 8.150 nan 0.000 0.445 92 R N -0.416 120.095 120.500 0.019 0.000 2.115 92 R HA 0.029 4.369 4.340 -0.000 0.000 0.226 92 R C 1.909 178.224 176.300 0.025 0.000 1.100 92 R CA 1.197 57.315 56.100 0.030 0.000 0.980 92 R CB -0.316 30.015 30.300 0.051 0.000 0.875 92 R HN 0.586 nan 8.270 nan 0.000 0.445 93 I N 0.817 121.402 120.570 0.026 0.000 2.202 93 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 93 I C 2.160 178.290 176.117 0.021 0.000 1.091 93 I CA 1.177 62.494 61.300 0.028 0.000 1.368 93 I CB -0.344 37.675 38.000 0.033 0.000 1.058 93 I HN 0.186 nan 8.210 nan 0.000 0.410 94 L N 0.781 122.012 121.223 0.013 0.000 1.989 94 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 94 L C 2.745 179.616 176.870 0.003 0.000 1.071 94 L CA 1.837 56.680 54.840 0.006 0.000 0.749 94 L CB -1.303 40.755 42.059 -0.001 0.000 0.890 94 L HN 0.330 nan 8.230 nan 0.000 0.431 95 G N -0.810 107.992 108.800 0.003 0.000 2.587 95 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 95 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 95 G C 1.512 176.414 174.900 0.004 0.000 1.240 95 G CA 1.461 46.562 45.100 0.002 0.000 0.794 95 G HN 0.292 nan 8.290 nan 0.000 0.580 96 T N 0.548 115.108 114.554 0.010 0.000 2.624 96 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 96 T C 2.429 177.134 174.700 0.008 0.000 1.041 96 T CA 1.931 64.038 62.100 0.012 0.000 1.159 96 T CB -0.204 68.676 68.868 0.020 0.000 0.863 96 T HN 0.270 nan 8.240 nan 0.000 0.434 97 R N 1.275 121.781 120.500 0.010 0.000 2.091 97 R HA 0.010 4.350 4.340 -0.000 0.000 0.238 97 R C 2.433 178.722 176.300 -0.017 0.000 1.136 97 R CA 1.718 57.819 56.100 0.002 0.000 0.959 97 R CB -0.973 29.333 30.300 0.009 0.000 0.856 97 R HN 0.389 nan 8.270 nan 0.000 0.437 98 A N 0.623 123.435 122.820 -0.014 0.000 1.865 98 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 98 A C 2.018 179.589 177.584 -0.021 0.000 1.191 98 A CA 1.687 53.712 52.037 -0.020 0.000 0.623 98 A CB -0.968 18.024 19.000 -0.014 0.000 0.826 98 A HN 0.382 nan 8.150 nan 0.000 0.444 99 L N -0.001 121.215 121.223 -0.013 0.000 2.189 99 L HA -0.230 4.110 4.340 -0.000 0.000 0.214 99 L C 2.308 179.169 176.870 -0.015 0.000 1.097 99 L CA 2.354 57.187 54.840 -0.011 0.000 0.764 99 L CB -0.799 41.258 42.059 -0.004 0.000 0.900 99 L HN 0.569 nan 8.230 nan 0.000 0.436 100 Q N -1.030 118.758 119.800 -0.018 0.000 2.123 100 Q HA -0.023 4.317 4.340 -0.000 0.000 0.196 100 Q C 2.290 178.261 176.000 -0.048 0.000 0.958 100 Q CA 1.407 57.196 55.803 -0.025 0.000 0.841 100 Q CB -0.048 28.679 28.738 -0.017 0.000 0.915 100 Q HN 0.531 nan 8.270 nan 0.000 0.455 101 I N 1.471 122.003 120.570 -0.063 0.000 2.264 101 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 101 I C 2.524 178.605 176.117 -0.060 0.000 1.111 101 I CA 1.398 62.646 61.300 -0.085 0.000 1.382 101 I CB -0.404 37.544 38.000 -0.087 0.000 1.060 101 I HN 0.220 nan 8.210 nan 0.000 0.418 102 S N 0.535 116.210 115.700 -0.042 0.000 2.428 102 S HA -0.051 4.419 4.470 -0.000 0.000 0.230 102 S C 1.878 176.462 174.600 -0.027 0.000 1.014 102 S CA 0.591 58.772 58.200 -0.031 0.000 0.957 102 S CB -0.205 62.981 63.200 -0.022 0.000 0.784 102 S HN 0.314 nan 8.310 nan 0.000 0.499 103 M N 1.560 121.144 119.600 -0.026 0.000 2.659 103 M HA 0.179 4.659 4.480 -0.000 0.000 0.243 103 M C -0.029 176.257 176.300 -0.022 0.000 1.111 103 M CA 0.420 55.708 55.300 -0.020 0.000 1.070 103 M CB -1.117 31.474 32.600 -0.014 0.000 1.525 103 M HN 0.362 nan 8.290 nan 0.000 0.517 104 N N -0.637 118.043 118.700 -0.033 0.000 2.989 104 N HA -0.095 4.645 4.740 -0.000 0.000 0.247 104 N C -0.114 175.370 175.510 -0.043 0.000 1.119 104 N CA 0.741 53.770 53.050 -0.035 0.000 0.755 104 N CB -1.327 37.147 38.487 -0.022 0.000 1.100 104 N HN 0.442 nan 8.380 nan 0.000 0.550 105 A N 0.446 123.230 122.820 -0.061 0.000 2.292 105 A HA 0.627 4.947 4.320 -0.000 0.000 0.265 105 A C -1.883 175.622 177.584 -0.132 0.000 1.133 105 A CA -0.512 51.480 52.037 -0.075 0.000 0.807 105 A CB -0.066 18.884 19.000 -0.084 0.000 1.102 105 A HN 0.031 nan 8.150 nan 0.000 0.502 106 P HA 0.426 nan 4.420 nan 0.000 0.284 106 P C -1.232 175.674 177.300 -0.656 0.000 1.253 106 P CA -0.273 62.673 63.100 -0.257 0.000 0.800 106 P CB 1.119 32.801 31.700 -0.031 0.000 0.961 107 V N 3.813 123.457 119.914 -0.450 0.000 2.370 107 V HA 0.248 4.368 4.120 -0.000 0.000 0.279 107 V C 0.549 176.461 176.094 -0.304 0.000 1.029 107 V CA -0.108 61.915 62.300 -0.461 0.000 0.870 107 V CB 0.432 32.135 31.823 -0.201 0.000 0.984 107 V HN 0.531 nan 8.190 nan 0.000 0.451 108 F N 2.964 122.916 119.950 0.004 0.000 2.773 108 F HA 0.288 4.815 4.527 -0.000 0.000 0.304 108 F C 0.605 176.407 175.800 0.004 0.000 1.129 108 F CA -0.135 57.867 58.000 0.004 0.000 1.378 108 F CB 0.408 39.411 39.000 0.005 0.000 1.095 108 F HN 0.300 nan 8.300 nan 0.000 0.565 109 V N -1.423 118.557 119.914 0.111 0.000 3.156 109 V HA 0.203 4.323 4.120 -0.000 0.000 0.311 109 V C -0.571 175.547 176.094 0.040 0.000 1.208 109 V CA -1.186 61.158 62.300 0.074 0.000 1.063 109 V CB 2.103 33.958 31.823 0.053 0.000 1.098 109 V HN -0.228 nan 8.190 nan 0.000 0.452 110 D N 1.954 122.373 120.400 0.031 0.000 2.352 110 D HA 0.305 4.945 4.640 -0.000 0.000 0.245 110 D C -0.571 175.734 176.300 0.009 0.000 1.224 110 D CA -0.167 53.844 54.000 0.019 0.000 0.879 110 D CB 1.208 42.019 40.800 0.018 0.000 1.057 110 D HN 0.206 nan 8.370 nan 0.000 0.491 111 L N 3.215 124.438 121.223 0.000 0.000 2.617 111 L HA 0.015 4.355 4.340 -0.000 0.000 0.282 111 L C 1.561 178.429 176.870 -0.002 0.000 1.174 111 L CA 0.363 55.199 54.840 -0.006 0.000 1.016 111 L CB -0.431 41.619 42.059 -0.014 0.000 1.337 111 L HN 0.304 nan 8.230 nan 0.000 0.460 112 E N 2.668 122.868 120.200 0.000 0.000 2.565 112 E HA 0.066 4.416 4.350 -0.000 0.000 0.212 112 E C 1.330 177.929 176.600 -0.001 0.000 1.341 112 E CA 0.587 56.988 56.400 0.001 0.000 1.236 112 E CB -0.338 29.364 29.700 0.003 0.000 1.246 112 E HN 0.921 nan 8.360 nan 0.000 0.446 113 G N 0.351 109.149 108.800 -0.003 0.000 2.179 113 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 113 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 113 G C 0.099 174.995 174.900 -0.007 0.000 0.990 113 G CA -0.327 44.771 45.100 -0.005 0.000 0.646 113 G HN 0.275 nan 8.290 nan 0.000 0.517 114 E N 0.557 120.752 120.200 -0.008 0.000 2.418 114 E HA 0.407 4.757 4.350 -0.000 0.000 0.261 114 E C 1.365 177.956 176.600 -0.014 0.000 1.070 114 E CA 1.217 57.611 56.400 -0.011 0.000 0.931 114 E CB 0.828 30.521 29.700 -0.011 0.000 0.954 114 E HN 0.684 nan 8.360 nan 0.000 0.439 115 T N -2.812 111.733 114.554 -0.015 0.000 3.252 115 T HA 0.039 4.389 4.350 -0.000 0.000 0.295 115 T C -0.116 174.573 174.700 -0.018 0.000 0.897 115 T CA -0.538 61.552 62.100 -0.016 0.000 0.905 115 T CB 0.330 69.190 68.868 -0.013 0.000 1.202 115 T HN 0.237 nan 8.240 nan 0.000 0.592 116 D N 2.700 123.090 120.400 -0.017 0.000 2.193 116 D HA 0.320 4.960 4.640 -0.000 0.000 0.244 116 D C -1.517 174.770 176.300 -0.021 0.000 1.064 116 D CA -2.269 51.721 54.000 -0.017 0.000 0.845 116 D CB 2.865 43.657 40.800 -0.014 0.000 1.148 116 D HN -0.057 nan 8.370 nan 0.000 0.464 117 P HA -0.161 nan 4.420 nan 0.000 0.214 117 P C 1.640 178.926 177.300 -0.024 0.000 1.162 117 P CA 0.446 63.528 63.100 -0.029 0.000 0.879 117 P CB 0.324 32.007 31.700 -0.028 0.000 0.786 118 L N -0.845 120.367 121.223 -0.018 0.000 2.549 118 L HA -0.011 4.329 4.340 -0.000 0.000 0.230 118 L C 2.381 179.243 176.870 -0.013 0.000 1.162 118 L CA 1.554 56.385 54.840 -0.015 0.000 0.834 118 L CB -1.251 40.800 42.059 -0.013 0.000 0.947 118 L HN -0.223 nan 8.230 nan 0.000 0.452 119 R N -0.522 119.969 120.500 -0.015 0.000 2.074 119 R HA 0.187 4.527 4.340 -0.000 0.000 0.218 119 R C 2.161 178.454 176.300 -0.012 0.000 1.137 119 R CA 1.298 57.391 56.100 -0.012 0.000 0.998 119 R CB -0.380 29.913 30.300 -0.013 0.000 0.895 119 R HN 0.381 nan 8.270 nan 0.000 0.442 120 I N 0.562 121.120 120.570 -0.019 0.000 2.208 120 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 120 I C 2.165 178.271 176.117 -0.018 0.000 1.097 120 I CA 1.471 62.757 61.300 -0.023 0.000 1.363 120 I CB -0.457 37.519 38.000 -0.041 0.000 1.051 120 I HN 0.254 nan 8.210 nan 0.000 0.413 121 A N 0.696 123.505 122.820 -0.018 0.000 1.908 121 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 121 A C 2.356 179.941 177.584 0.003 0.000 1.181 121 A CA 1.586 53.618 52.037 -0.008 0.000 0.627 121 A CB -0.555 18.440 19.000 -0.009 0.000 0.818 121 A HN 0.349 nan 8.150 nan 0.000 0.445 122 M N -1.147 118.453 119.600 -0.000 0.000 2.279 122 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 122 M C 2.234 178.539 176.300 0.009 0.000 1.062 122 M CA 1.337 56.639 55.300 0.003 0.000 1.099 122 M CB -0.276 32.323 32.600 -0.001 0.000 1.394 122 M HN 0.357 nan 8.290 nan 0.000 0.426 123 K N 0.661 121.065 120.400 0.007 0.000 2.044 123 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 123 K C 1.657 178.271 176.600 0.024 0.000 1.045 123 K CA 1.078 57.373 56.287 0.012 0.000 0.951 123 K CB -0.024 32.480 32.500 0.007 0.000 0.738 123 K HN 0.358 nan 8.250 nan 0.000 0.443 124 E N 0.921 121.136 120.200 0.025 0.000 2.097 124 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 124 E C 1.905 178.538 176.600 0.055 0.000 1.000 124 E CA 1.184 57.615 56.400 0.050 0.000 0.804 124 E CB -0.177 29.554 29.700 0.051 0.000 0.740 124 E HN 0.126 nan 8.360 nan 0.000 0.454 125 L N 0.130 121.378 121.223 0.041 0.000 2.465 125 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 125 L C 1.853 178.745 176.870 0.036 0.000 1.145 125 L CA 1.181 56.045 54.840 0.040 0.000 0.834 125 L CB -0.005 42.072 42.059 0.031 0.000 0.944 125 L HN -0.029 nan 8.230 nan 0.000 0.451 126 A N -1.248 121.591 122.820 0.032 0.000 2.195 126 A HA 0.109 4.429 4.320 -0.000 0.000 0.210 126 A C 1.807 179.409 177.584 0.031 0.000 1.165 126 A CA 0.564 52.618 52.037 0.028 0.000 0.806 126 A CB -0.158 18.855 19.000 0.021 0.000 0.847 126 A HN 0.555 nan 8.150 nan 0.000 0.482 127 E N -0.662 119.560 120.200 0.036 0.000 2.583 127 E HA 0.158 4.508 4.350 -0.000 0.000 0.213 127 E C -0.421 176.202 176.600 0.039 0.000 0.989 127 E CA -0.335 56.087 56.400 0.036 0.000 0.991 127 E CB 0.201 29.924 29.700 0.039 0.000 1.040 127 E HN 0.403 nan 8.360 nan 0.000 0.481 128 K N 1.002 121.428 120.400 0.044 0.000 3.016 128 K HA -0.228 4.092 4.320 -0.000 0.000 0.262 128 K C -0.226 176.404 176.600 0.051 0.000 1.043 128 K CA 0.625 56.939 56.287 0.046 0.000 0.761 128 K CB -0.789 31.734 32.500 0.038 0.000 1.230 128 K HN 0.080 nan 8.250 nan 0.000 0.485 129 K N 0.722 121.164 120.400 0.071 0.000 2.994 129 K HA 0.212 4.532 4.320 -0.000 0.000 0.231 129 K C -0.014 176.684 176.600 0.163 0.000 1.174 129 K CA 0.111 56.453 56.287 0.091 0.000 1.221 129 K CB 0.170 32.740 32.500 0.116 0.000 1.166 129 K HN 0.231 nan 8.250 nan 0.000 0.453 130 I N 3.139 123.785 120.570 0.126 0.000 2.328 130 I HA 0.135 4.305 4.170 -0.000 0.000 0.287 130 I C -1.698 174.485 176.117 0.109 0.000 1.012 130 I CA -2.277 59.119 61.300 0.161 0.000 1.195 130 I CB 1.593 39.659 38.000 0.110 0.000 1.350 130 I HN -0.065 nan 8.210 nan 0.000 0.464 131 P HA 0.099 nan 4.420 nan 0.000 0.261 131 P C -0.477 176.856 177.300 0.055 0.000 1.650 131 P CA 0.436 63.559 63.100 0.037 0.000 0.846 131 P CB -0.047 31.646 31.700 -0.012 0.000 1.758 132 L N 0.025 121.285 121.223 0.062 0.000 2.322 132 L HA 0.558 4.898 4.340 -0.000 0.000 0.269 132 L C 0.097 176.995 176.870 0.046 0.000 1.012 132 L CA -1.187 53.685 54.840 0.054 0.000 0.815 132 L CB 2.502 44.598 42.059 0.061 0.000 1.295 132 L HN -0.246 nan 8.230 nan 0.000 0.438 133 V N 2.853 122.791 119.914 0.039 0.000 2.525 133 V HA 0.416 4.536 4.120 -0.000 0.000 0.299 133 V C -0.049 176.067 176.094 0.038 0.000 1.034 133 V CA -0.405 61.919 62.300 0.039 0.000 0.863 133 V CB 2.322 34.151 31.823 0.010 0.000 0.999 133 V HN 0.492 nan 8.190 nan 0.000 0.423 134 I N 4.742 125.355 120.570 0.071 0.000 2.342 134 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 134 I C 0.444 176.591 176.117 0.050 0.000 1.010 134 I CA -0.315 61.022 61.300 0.061 0.000 1.308 134 I CB 1.118 39.154 38.000 0.061 0.000 1.400 134 I HN 0.549 nan 8.210 nan 0.000 0.488 135 R N 6.972 127.468 120.500 -0.007 0.000 2.215 135 R HA 0.356 4.696 4.340 -0.000 0.000 0.337 135 R C -0.660 175.642 176.300 0.003 0.000 1.010 135 R CA -0.609 55.404 56.100 -0.145 0.000 0.871 135 R CB 0.507 30.608 30.300 -0.332 0.000 1.134 135 R HN 0.541 nan 8.270 nan 0.000 0.477 136 R N 4.250 124.778 120.500 0.047 0.000 2.308 136 R HA 0.122 4.462 4.340 -0.000 0.000 0.325 136 R C -0.781 175.627 176.300 0.181 0.000 1.161 136 R CA -0.372 55.808 56.100 0.134 0.000 1.022 136 R CB 0.362 30.720 30.300 0.096 0.000 1.091 136 R HN 0.460 nan 8.270 nan 0.000 0.497 137 Y N 2.232 122.613 120.300 0.135 0.000 2.397 137 Y HA 0.086 4.636 4.550 0.000 0.000 0.335 137 Y C 0.854 176.826 175.900 0.120 0.000 1.213 137 Y CA 0.065 58.276 58.100 0.184 0.000 1.391 137 Y CB 0.511 39.054 38.460 0.138 0.000 1.293 137 Y HN 0.322 nan 8.280 nan 0.000 0.557 138 L N 5.094 126.454 121.223 0.229 0.000 2.334 138 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 138 L C -1.155 175.788 176.870 0.121 0.000 1.020 138 L CA -2.008 52.915 54.840 0.138 0.000 0.812 138 L CB 1.682 43.795 42.059 0.091 0.000 1.264 138 L HN 0.477 nan 8.230 nan 0.000 0.439 139 P HA -0.224 nan 4.420 nan 0.000 0.220 139 P C 0.191 177.523 177.300 0.054 0.000 1.142 139 P CA 1.514 64.649 63.100 0.058 0.000 0.801 139 P CB 0.024 31.746 31.700 0.037 0.000 0.764 140 D N -3.162 117.271 120.400 0.055 0.000 2.433 140 D HA 0.228 4.868 4.640 -0.000 0.000 0.211 140 D C 1.425 177.752 176.300 0.044 0.000 1.114 140 D CA 0.271 54.294 54.000 0.039 0.000 0.837 140 D CB 0.087 40.897 40.800 0.018 0.000 0.984 140 D HN 0.248 nan 8.370 nan 0.000 0.505 141 G N 0.600 109.453 108.800 0.089 0.000 2.493 141 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.206 141 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.206 141 G C 0.459 175.358 174.900 -0.002 0.000 1.109 141 G CA 0.037 45.202 45.100 0.108 0.000 0.689 141 G HN 0.846 nan 8.290 nan 0.000 0.516 142 S N 1.646 117.289 115.700 -0.095 0.000 2.558 142 S HA 0.552 5.022 4.470 -0.000 0.000 0.288 142 S C 0.011 174.506 174.600 -0.174 0.000 1.318 142 S CA 0.671 58.718 58.200 -0.255 0.000 1.056 142 S CB 0.692 63.797 63.200 -0.158 0.000 0.853 142 S HN 1.765 nan 8.310 nan 0.000 0.505 143 F N -1.437 118.435 119.950 -0.129 0.000 2.650 143 F HA 0.818 5.345 4.527 -0.000 0.000 0.320 143 F C -0.570 175.188 175.800 -0.070 0.000 1.091 143 F CA -1.881 56.020 58.000 -0.166 0.000 0.962 143 F CB 0.753 39.470 39.000 -0.472 0.000 1.363 143 F HN 0.582 nan 8.300 nan 0.000 0.482 144 E N 0.176 120.614 120.200 0.397 0.000 2.212 144 E HA 0.402 4.752 4.350 -0.000 0.000 0.268 144 E C -1.751 175.009 176.600 0.267 0.000 0.902 144 E CA -0.915 55.683 56.400 0.330 0.000 0.779 144 E CB 2.201 32.154 29.700 0.423 0.000 1.172 144 E HN 0.517 nan 8.360 nan 0.000 0.409 145 D N 1.498 121.980 120.400 0.136 0.000 2.308 145 D HA 0.404 5.043 4.640 -0.000 0.000 0.242 145 D C -1.407 174.927 176.300 0.058 0.000 1.059 145 D CA -0.210 53.832 54.000 0.069 0.000 0.830 145 D CB 0.740 41.504 40.800 -0.060 0.000 1.161 145 D HN 0.168 nan 8.370 nan 0.000 0.494 146 W N 1.111 122.384 121.300 -0.044 0.000 2.936 146 W HA 0.481 5.141 4.660 -0.000 0.000 0.338 146 W C -0.178 176.326 176.519 -0.025 0.000 1.121 146 W CA -0.917 56.413 57.345 -0.026 0.000 1.209 146 W CB 1.315 30.766 29.460 -0.014 0.000 1.420 146 W HN 0.235 nan 8.180 nan 0.000 0.516 147 S N 0.042 115.869 115.700 0.212 0.000 2.578 147 S HA 0.449 4.919 4.470 -0.000 0.000 0.301 147 S C 0.739 175.415 174.600 0.127 0.000 1.091 147 S CA -0.320 57.952 58.200 0.120 0.000 1.032 147 S CB 1.314 64.547 63.200 0.054 0.000 1.064 147 S HN 0.852 nan 8.310 nan 0.000 0.508 148 V N -0.173 119.795 119.914 0.090 0.000 2.317 148 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 148 V C 2.260 178.398 176.094 0.074 0.000 1.065 148 V CA 2.380 64.726 62.300 0.078 0.000 1.049 148 V CB -1.613 30.248 31.823 0.064 0.000 0.651 148 V HN 1.042 nan 8.190 nan 0.000 0.450 149 E N 0.522 120.757 120.200 0.059 0.000 2.086 149 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 149 E C 2.195 178.828 176.600 0.055 0.000 1.012 149 E CA 2.266 58.693 56.400 0.044 0.000 0.812 149 E CB -0.172 29.541 29.700 0.023 0.000 0.743 149 E HN 0.860 nan 8.360 nan 0.000 0.453 150 E N 0.374 120.622 120.200 0.081 0.000 2.001 150 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 150 E C 0.523 177.207 176.600 0.140 0.000 0.994 150 E CA 0.298 56.761 56.400 0.106 0.000 0.815 150 E CB -0.269 29.520 29.700 0.148 0.000 0.770 150 E HN 0.193 nan 8.360 nan 0.000 0.453 151 L N 2.498 123.848 121.223 0.212 0.000 2.720 151 L HA -0.135 4.205 4.340 -0.000 0.000 0.289 151 L C 0.284 177.180 176.870 0.043 0.000 1.232 151 L CA 0.198 55.109 54.840 0.119 0.000 0.915 151 L CB -0.290 41.813 42.059 0.074 0.000 1.184 151 L HN 0.182 nan 8.230 nan 0.000 0.491 152 I N 4.086 124.637 120.570 -0.033 0.000 2.529 152 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 152 I C 0.386 176.582 176.117 0.132 0.000 1.082 152 I CA -0.422 60.884 61.300 0.011 0.000 1.406 152 I CB 1.175 39.105 38.000 -0.117 0.000 1.405 152 I HN 0.366 nan 8.210 nan 0.000 0.548 153 V N 2.326 122.311 119.914 0.117 0.000 2.192 153 V HA 0.216 4.336 4.120 -0.000 0.000 0.264 153 V C 0.418 176.573 176.094 0.102 0.000 1.155 153 V CA -0.505 61.857 62.300 0.103 0.000 1.005 153 V CB 0.497 32.357 31.823 0.062 0.000 1.201 153 V HN 0.759 nan 8.190 nan 0.000 0.468 154 D N 2.795 123.279 120.400 0.139 0.000 2.096 154 D HA 0.020 4.660 4.640 -0.000 0.000 0.207 154 D C 1.219 177.525 176.300 0.010 0.000 0.976 154 D CA 0.821 54.863 54.000 0.069 0.000 0.875 154 D CB 0.096 40.895 40.800 -0.003 0.000 1.009 154 D HN 0.497 nan 8.370 nan 0.000 0.449 155 L N 0.000 121.209 121.223 -0.023 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 155 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502