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 2cbq_1_A DATA FIRST_RESID 2 DATA SEQUENCE APTATVTPSS GLSDGTVVKV AGAGLQAGTA YWVYQRAAVD TGVHASNPAD DATA SEQUENCE LSSVTADANG SASTSLTVRR SFEGFLFDGT RWGTVDcTTA AcQVGLSDAA DATA SEQUENCE GNGPEGVAIS F 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 P HA 0.416 nan 4.420 nan 0.000 0.267 3 P C -0.029 177.248 177.300 -0.037 0.000 1.205 3 P CA 0.431 63.512 63.100 -0.032 0.000 0.765 3 P CB 0.731 32.419 31.700 -0.020 0.000 0.828 4 T N -0.370 114.150 114.554 -0.057 0.000 2.916 4 T HA 0.887 5.237 4.350 -0.001 0.000 0.292 4 T C -0.869 173.787 174.700 -0.073 0.000 1.064 4 T CA -0.936 61.133 62.100 -0.052 0.000 1.011 4 T CB 2.134 70.977 68.868 -0.042 0.000 1.152 4 T HN 0.429 nan 8.240 nan 0.000 0.510 5 A N 0.935 123.717 122.820 -0.063 0.000 2.606 5 A HA 0.923 5.243 4.320 -0.001 0.000 0.293 5 A C -0.262 177.286 177.584 -0.060 0.000 1.082 5 A CA -0.648 51.345 52.037 -0.073 0.000 0.685 5 A CB 1.470 20.421 19.000 -0.083 0.000 1.284 5 A HN 1.674 nan 8.150 nan 0.000 0.408 6 T N -1.937 112.580 114.554 -0.061 0.000 2.900 6 T HA 0.704 5.054 4.350 -0.001 0.000 0.303 6 T C -1.319 173.347 174.700 -0.056 0.000 1.142 6 T CA -0.667 61.401 62.100 -0.053 0.000 1.007 6 T CB 1.418 70.258 68.868 -0.046 0.000 1.156 6 T HN 1.190 nan 8.240 nan 0.000 0.490 7 V N 2.732 122.612 119.914 -0.056 0.000 2.443 7 V HA 0.719 4.838 4.120 -0.001 0.000 0.293 7 V C -0.167 175.893 176.094 -0.057 0.000 1.021 7 V CA -0.625 61.639 62.300 -0.059 0.000 0.848 7 V CB 1.599 33.381 31.823 -0.068 0.000 0.998 7 V HN 1.281 nan 8.190 nan 0.000 0.424 8 T N 3.748 118.271 114.554 -0.052 0.000 2.881 8 T HA 0.643 4.993 4.350 -0.001 0.000 0.291 8 T C -2.775 171.896 174.700 -0.047 0.000 0.990 8 T CA -1.827 60.244 62.100 -0.049 0.000 0.976 8 T CB 2.362 71.207 68.868 -0.039 0.000 0.970 8 T HN 0.445 nan 8.240 nan 0.000 0.438 9 P HA 0.333 nan 4.420 nan 0.000 0.279 9 P C 0.279 177.523 177.300 -0.093 0.000 1.252 9 P CA -0.663 62.398 63.100 -0.066 0.000 0.811 9 P CB 1.378 33.040 31.700 -0.063 0.000 1.035 10 S N -1.151 114.490 115.700 -0.098 0.000 2.730 10 S HA 0.331 4.800 4.470 -0.001 0.000 0.244 10 S C 0.176 174.684 174.600 -0.154 0.000 1.022 10 S CA -0.266 57.859 58.200 -0.124 0.000 1.014 10 S CB -0.224 62.923 63.200 -0.088 0.000 0.963 10 S HN 0.363 nan 8.310 nan 0.000 0.540 11 S N -0.126 115.486 115.700 -0.146 0.000 2.588 11 S HA 0.716 5.186 4.470 -0.001 0.000 0.275 11 S C 0.563 175.083 174.600 -0.133 0.000 1.130 11 S CA -0.217 57.900 58.200 -0.139 0.000 0.855 11 S CB 1.312 64.466 63.200 -0.077 0.000 1.116 11 S HN 1.134 nan 8.310 nan 0.000 0.472 12 G N 0.920 109.654 108.800 -0.110 0.000 2.203 12 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.263 12 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.263 12 G C -0.102 174.745 174.900 -0.089 0.000 1.012 12 G CA 0.344 45.406 45.100 -0.063 0.000 0.749 12 G HN 0.535 nan 8.290 nan 0.000 0.512 13 L N 0.457 121.538 121.223 -0.237 0.000 2.439 13 L HA 0.515 4.855 4.340 -0.001 0.000 0.269 13 L C 0.904 177.780 176.870 0.009 0.000 1.179 13 L CA -0.221 54.451 54.840 -0.280 0.000 0.828 13 L CB 1.122 42.748 42.059 -0.722 0.000 1.106 13 L HN 0.187 nan 8.230 nan 0.000 0.467 14 S N -0.258 115.537 115.700 0.158 0.000 2.766 14 S HA 0.225 4.695 4.470 -0.001 0.000 0.307 14 S C -0.899 173.928 174.600 0.378 0.000 1.121 14 S CA -0.757 57.618 58.200 0.292 0.000 0.980 14 S CB 1.620 64.907 63.200 0.145 0.000 1.159 14 S HN 0.646 nan 8.310 nan 0.000 0.546 15 D N -0.295 120.254 120.400 0.247 0.000 2.390 15 D HA 0.451 5.090 4.640 -0.001 0.000 0.249 15 D C 1.108 177.497 176.300 0.148 0.000 1.144 15 D CA 1.416 55.523 54.000 0.177 0.000 0.880 15 D CB 0.123 40.967 40.800 0.074 0.000 1.182 15 D HN 0.739 nan 8.370 nan 0.000 0.451 16 G N 2.428 111.318 108.800 0.149 0.000 2.176 16 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.253 16 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.253 16 G C 0.597 175.551 174.900 0.091 0.000 0.979 16 G CA 0.260 45.422 45.100 0.103 0.000 0.641 16 G HN 0.655 nan 8.290 nan 0.000 0.530 17 T N 1.024 115.644 114.554 0.109 0.000 2.916 17 T HA 0.413 4.763 4.350 -0.001 0.000 0.303 17 T C 0.600 175.326 174.700 0.042 0.000 1.025 17 T CA 0.240 62.378 62.100 0.063 0.000 1.142 17 T CB 1.977 70.870 68.868 0.041 0.000 0.947 17 T HN 0.454 nan 8.240 nan 0.000 0.544 18 V N 5.364 125.291 119.914 0.022 0.000 2.364 18 V HA 0.435 4.555 4.120 -0.001 0.000 0.272 18 V C 0.421 176.512 176.094 -0.005 0.000 1.036 18 V CA -0.556 61.751 62.300 0.012 0.000 0.880 18 V CB 0.891 32.722 31.823 0.013 0.000 0.991 18 V HN 0.773 nan 8.190 nan 0.000 0.460 19 V N 2.531 122.438 119.914 -0.012 0.000 2.994 19 V HA 0.693 4.813 4.120 -0.001 0.000 0.318 19 V C -0.358 175.722 176.094 -0.023 0.000 1.085 19 V CA -1.115 61.168 62.300 -0.028 0.000 0.998 19 V CB 1.907 33.703 31.823 -0.047 0.000 1.063 19 V HN 0.813 nan 8.190 nan 0.000 0.447 20 K N 2.022 122.404 120.400 -0.029 0.000 2.240 20 K HA 0.672 4.991 4.320 -0.001 0.000 0.271 20 K C -1.461 175.118 176.600 -0.035 0.000 1.018 20 K CA -0.544 55.727 56.287 -0.027 0.000 0.874 20 K CB 1.695 34.179 32.500 -0.026 0.000 1.098 20 K HN 0.706 nan 8.250 nan 0.000 0.458 21 V N 3.138 123.031 119.914 -0.034 0.000 2.394 21 V HA 0.611 4.730 4.120 -0.001 0.000 0.282 21 V C -0.305 175.761 176.094 -0.047 0.000 1.031 21 V CA -0.789 61.483 62.300 -0.045 0.000 0.881 21 V CB 1.101 32.898 31.823 -0.044 0.000 0.982 21 V HN 0.912 nan 8.190 nan 0.000 0.451 22 A N 3.568 126.354 122.820 -0.057 0.000 2.356 22 A HA 0.903 5.223 4.320 -0.001 0.000 0.310 22 A C 0.041 177.574 177.584 -0.084 0.000 1.075 22 A CA -0.203 51.796 52.037 -0.063 0.000 0.746 22 A CB 1.675 20.644 19.000 -0.053 0.000 1.221 22 A HN 1.039 nan 8.150 nan 0.000 0.443 23 G N 0.076 108.811 108.800 -0.109 0.000 2.432 23 G HA2 0.806 4.766 3.960 -0.001 0.000 0.331 23 G HA3 0.806 4.766 3.960 -0.001 0.000 0.331 23 G C -0.486 174.330 174.900 -0.141 0.000 1.170 23 G CA 0.003 45.010 45.100 -0.156 0.000 0.943 23 G HN 1.723 nan 8.290 nan 0.000 0.483 24 A N -0.330 122.408 122.820 -0.137 0.000 2.515 24 A HA 0.811 5.130 4.320 -0.001 0.000 0.298 24 A C 0.632 178.155 177.584 -0.101 0.000 1.059 24 A CA 0.225 52.201 52.037 -0.102 0.000 0.698 24 A CB 1.249 20.207 19.000 -0.070 0.000 1.289 24 A HN 2.565 nan 8.150 nan 0.000 0.404 25 G N 0.050 108.805 108.800 -0.076 0.000 2.221 25 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.265 25 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.265 25 G C 0.000 174.862 174.900 -0.064 0.000 1.041 25 G CA 0.813 45.881 45.100 -0.053 0.000 0.807 25 G HN 0.908 nan 8.290 nan 0.000 0.502 26 L N -1.287 119.870 121.223 -0.110 0.000 2.448 26 L HA 0.595 4.935 4.340 -0.001 0.000 0.258 26 L C 0.890 177.782 176.870 0.036 0.000 1.104 26 L CA -0.966 53.793 54.840 -0.134 0.000 0.800 26 L CB 0.867 42.639 42.059 -0.479 0.000 1.241 26 L HN 0.233 nan 8.230 nan 0.000 0.472 27 Q N 0.914 120.834 119.800 0.201 0.000 2.296 27 Q HA 0.442 4.782 4.340 -0.001 0.000 0.257 27 Q C -0.479 175.602 176.000 0.134 0.000 0.942 27 Q CA -0.682 55.208 55.803 0.146 0.000 0.939 27 Q CB 1.552 30.371 28.738 0.136 0.000 1.198 27 Q HN 0.668 nan 8.270 nan 0.000 0.429 28 A N 3.304 126.164 122.820 0.066 0.000 2.561 28 A HA 0.365 4.684 4.320 -0.001 0.000 0.251 28 A C 1.226 178.833 177.584 0.038 0.000 1.062 28 A CA 0.910 52.974 52.037 0.045 0.000 0.761 28 A CB -0.735 18.277 19.000 0.020 0.000 0.986 28 A HN 1.300 nan 8.150 nan 0.000 0.510 29 G N 2.228 111.050 108.800 0.036 0.000 2.258 29 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.233 29 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.233 29 G C 0.551 175.448 174.900 -0.005 0.000 1.006 29 G CA 0.427 45.532 45.100 0.009 0.000 0.620 29 G HN 1.181 nan 8.290 nan 0.000 0.511 30 T N 1.837 116.404 114.554 0.021 0.000 2.907 30 T HA 0.596 4.945 4.350 -0.001 0.000 0.298 30 T C 0.636 175.277 174.700 -0.097 0.000 1.017 30 T CA 0.594 62.645 62.100 -0.081 0.000 1.118 30 T CB 1.533 70.318 68.868 -0.138 0.000 0.948 30 T HN 1.313 nan 8.240 nan 0.000 0.531 31 A N 2.962 125.620 122.820 -0.269 0.000 2.331 31 A HA 0.636 4.956 4.320 -0.001 0.000 0.283 31 A C -1.199 176.109 177.584 -0.460 0.000 1.142 31 A CA -0.457 51.418 52.037 -0.271 0.000 0.812 31 A CB 0.132 18.914 19.000 -0.364 0.000 1.074 31 A HN 0.813 nan 8.150 nan 0.000 0.497 32 Y N 0.057 120.239 120.300 -0.196 0.000 2.338 32 Y HA 0.371 4.921 4.550 0.000 0.000 0.333 32 Y C -0.612 175.258 175.900 -0.050 0.000 0.968 32 Y CA -0.435 57.603 58.100 -0.103 0.000 1.123 32 Y CB 1.259 39.709 38.460 -0.017 0.000 1.165 32 Y HN 0.775 nan 8.280 nan 0.000 0.452 33 W N 3.321 124.721 121.300 0.166 0.000 2.308 33 W HA 0.446 5.105 4.660 -0.002 0.000 0.324 33 W C -0.586 176.115 176.519 0.303 0.000 1.387 33 W CA -0.412 57.042 57.345 0.181 0.000 1.250 33 W CB 0.524 30.043 29.460 0.099 0.000 1.257 33 W HN 0.136 nan 8.180 nan 0.000 0.554 34 V N 6.240 126.435 119.914 0.468 0.000 2.328 34 V HA 0.392 4.512 4.120 -0.001 0.000 0.278 34 V C -0.514 175.750 176.094 0.282 0.000 1.021 34 V CA -0.813 61.631 62.300 0.241 0.000 0.838 34 V CB -0.325 31.573 31.823 0.125 0.000 0.999 34 V HN 0.435 nan 8.190 nan 0.000 0.447 35 Y N 1.776 122.111 120.300 0.059 0.000 2.638 35 Y HA 0.674 5.224 4.550 0.000 0.000 0.335 35 Y C -0.635 175.239 175.900 -0.043 0.000 1.155 35 Y CA -1.304 56.793 58.100 -0.004 0.000 1.046 35 Y CB 1.537 39.983 38.460 -0.024 0.000 1.303 35 Y HN 0.450 nan 8.280 nan 0.000 0.460 36 Q N 2.333 122.139 119.800 0.008 0.000 2.230 36 Q HA 0.665 5.005 4.340 -0.001 0.000 0.248 36 Q C -0.908 175.089 176.000 -0.005 0.000 0.915 36 Q CA -0.878 54.866 55.803 -0.099 0.000 0.900 36 Q CB 1.438 30.049 28.738 -0.212 0.000 1.229 36 Q HN 0.934 nan 8.270 nan 0.000 0.439 37 R N 0.430 120.977 120.500 0.078 0.000 2.747 37 R HA 0.891 5.231 4.340 -0.001 0.000 0.272 37 R C -2.066 174.418 176.300 0.306 0.000 1.032 37 R CA -0.960 55.297 56.100 0.262 0.000 0.896 37 R CB 1.000 31.453 30.300 0.255 0.000 1.253 37 R HN 0.520 nan 8.270 nan 0.000 0.461 38 A N 0.312 123.340 122.820 0.347 0.000 2.566 38 A HA 0.728 5.048 4.320 -0.001 0.000 0.297 38 A C -1.375 176.294 177.584 0.141 0.000 1.059 38 A CA -0.398 51.774 52.037 0.226 0.000 0.691 38 A CB 1.954 21.031 19.000 0.127 0.000 1.282 38 A HN 0.979 nan 8.150 nan 0.000 0.401 39 A N 1.686 124.525 122.820 0.031 0.000 2.527 39 A HA 0.482 4.802 4.320 -0.001 0.000 0.313 39 A C 1.038 178.431 177.584 -0.319 0.000 1.410 39 A CA 0.229 52.105 52.037 -0.270 0.000 1.060 39 A CB -0.687 18.109 19.000 -0.340 0.000 1.137 39 A HN 2.004 nan 8.150 nan 0.000 0.542 40 V N -0.886 118.735 119.914 -0.488 0.000 3.510 40 V HA 0.190 4.310 4.120 -0.001 0.000 0.270 40 V C 0.175 176.072 176.094 -0.328 0.000 1.201 40 V CA 1.085 63.022 62.300 -0.605 0.000 1.166 40 V CB -0.962 30.022 31.823 -1.399 0.000 0.825 40 V HN 0.679 nan 8.190 nan 0.000 0.484 41 D N -1.465 118.763 120.400 -0.286 0.000 2.648 41 D HA 0.291 4.931 4.640 -0.001 0.000 0.244 41 D C -0.696 175.479 176.300 -0.209 0.000 1.244 41 D CA -0.250 53.639 54.000 -0.184 0.000 0.772 41 D CB 1.986 42.697 40.800 -0.147 0.000 1.379 41 D HN 0.078 nan 8.370 nan 0.000 0.428 42 T N 1.047 115.514 114.554 -0.145 0.000 2.871 42 T HA 0.446 4.796 4.350 -0.001 0.000 0.296 42 T C 1.344 175.939 174.700 -0.175 0.000 0.998 42 T CA 1.150 63.166 62.100 -0.141 0.000 1.162 42 T CB 0.393 69.211 68.868 -0.083 0.000 0.947 42 T HN 0.702 nan 8.240 nan 0.000 0.536 43 G N 2.563 111.228 108.800 -0.226 0.000 2.196 43 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.268 43 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.268 43 G C 0.219 174.919 174.900 -0.332 0.000 0.975 43 G CA 0.174 45.139 45.100 -0.225 0.000 0.648 43 G HN 0.778 nan 8.290 nan 0.000 0.538 44 V N 2.735 122.398 119.914 -0.419 0.000 2.313 44 V HA 0.434 4.554 4.120 -0.001 0.000 0.278 44 V C 0.064 175.823 176.094 -0.559 0.000 1.017 44 V CA -1.161 60.887 62.300 -0.419 0.000 0.823 44 V CB 1.181 32.840 31.823 -0.273 0.000 1.010 44 V HN 0.316 nan 8.190 nan 0.000 0.443 45 H N 3.130 121.932 119.070 -0.447 0.000 2.467 45 H HA 0.699 5.254 4.556 -0.001 0.000 0.331 45 H C 0.099 175.250 175.328 -0.295 0.000 1.120 45 H CA -0.184 55.645 56.048 -0.365 0.000 1.270 45 H CB 2.171 31.750 29.762 -0.304 0.000 1.466 45 H HN 0.710 nan 8.280 nan 0.000 0.504 46 A N 2.920 125.746 122.820 0.010 0.000 2.303 46 A HA 0.547 4.867 4.320 -0.001 0.000 0.320 46 A C -0.231 177.572 177.584 0.365 0.000 1.192 46 A CA -0.580 51.514 52.037 0.095 0.000 0.821 46 A CB 0.709 19.626 19.000 -0.138 0.000 1.188 46 A HN 0.647 nan 8.150 nan 0.000 0.492 47 S N 1.016 116.969 115.700 0.421 0.000 2.739 47 S HA 0.541 5.010 4.470 -0.001 0.000 0.306 47 S C -0.229 174.572 174.600 0.335 0.000 1.115 47 S CA -0.810 57.606 58.200 0.360 0.000 0.985 47 S CB 1.209 64.529 63.200 0.201 0.000 1.133 47 S HN 0.727 nan 8.310 nan 0.000 0.541 48 N N 2.113 120.762 118.700 -0.085 0.000 2.800 48 N HA 0.351 5.091 4.740 -0.001 0.000 0.240 48 N C -1.680 173.804 175.510 -0.043 0.000 1.096 48 N CA -2.276 50.690 53.050 -0.140 0.000 0.877 48 N CB 0.938 38.958 38.487 -0.778 0.000 1.138 48 N HN 0.209 nan 8.380 nan 0.000 0.509 49 P HA -0.120 nan 4.420 nan 0.000 0.220 49 P C 1.010 178.280 177.300 -0.050 0.000 1.148 49 P CA 0.677 63.713 63.100 -0.106 0.000 0.803 49 P CB 0.304 31.858 31.700 -0.243 0.000 0.782 50 A N 1.119 123.944 122.820 0.009 0.000 1.927 50 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 50 A C 1.839 179.435 177.584 0.021 0.000 1.185 50 A CA 2.148 54.203 52.037 0.030 0.000 0.639 50 A CB -1.081 17.967 19.000 0.080 0.000 0.820 50 A HN 0.160 nan 8.150 nan 0.000 0.451 51 D N -0.625 119.781 120.400 0.011 0.000 2.395 51 D HA 0.136 4.776 4.640 -0.001 0.000 0.213 51 D C 0.690 177.009 176.300 0.031 0.000 1.110 51 D CA -0.424 53.587 54.000 0.019 0.000 0.835 51 D CB 0.041 40.849 40.800 0.013 0.000 0.965 51 D HN 0.367 nan 8.370 nan 0.000 0.505 52 L N 1.252 122.493 121.223 0.030 0.000 2.498 52 L HA 0.111 4.450 4.340 -0.001 0.000 0.293 52 L C 0.120 177.065 176.870 0.124 0.000 1.271 52 L CA 1.271 56.160 54.840 0.082 0.000 0.831 52 L CB 0.818 42.887 42.059 0.018 0.000 1.091 52 L HN 0.010 nan 8.230 nan 0.000 0.535 53 S N 0.955 116.774 115.700 0.200 0.000 2.683 53 S HA 0.726 5.196 4.470 -0.001 0.000 0.269 53 S C -0.847 173.893 174.600 0.232 0.000 1.165 53 S CA 0.104 58.410 58.200 0.177 0.000 0.840 53 S CB 0.888 64.150 63.200 0.103 0.000 1.169 53 S HN 1.349 nan 8.310 nan 0.000 0.490 54 S N -0.045 115.732 115.700 0.127 0.000 2.880 54 S HA 0.937 5.406 4.470 -0.001 0.000 0.308 54 S C -1.463 173.158 174.600 0.036 0.000 1.195 54 S CA -0.498 57.749 58.200 0.079 0.000 0.866 54 S CB 1.186 64.330 63.200 -0.093 0.000 1.254 54 S HN 1.366 nan 8.310 nan 0.000 0.571 55 V N 0.108 120.033 119.914 0.019 0.000 3.108 55 V HA 0.608 4.728 4.120 -0.001 0.000 0.287 55 V C -1.441 174.686 176.094 0.055 0.000 1.436 55 V CA -0.343 61.974 62.300 0.028 0.000 1.001 55 V CB 2.437 34.279 31.823 0.031 0.000 1.141 55 V HN 1.111 nan 8.190 nan 0.000 0.443 56 T N 3.867 118.441 114.554 0.034 0.000 2.833 56 T HA 0.631 4.980 4.350 -0.001 0.000 0.297 56 T C 0.037 174.769 174.700 0.053 0.000 1.015 56 T CA 0.205 62.338 62.100 0.056 0.000 0.963 56 T CB 1.331 70.197 68.868 -0.003 0.000 0.955 56 T HN 1.121 nan 8.240 nan 0.000 0.449 57 A N 3.919 126.799 122.820 0.100 0.000 2.546 57 A HA 0.352 4.671 4.320 -0.001 0.000 0.243 57 A C 0.677 178.273 177.584 0.020 0.000 1.063 57 A CA -0.364 51.690 52.037 0.028 0.000 0.757 57 A CB -0.174 18.846 19.000 0.033 0.000 0.991 57 A HN 0.878 nan 8.150 nan 0.000 0.503 58 D N 1.974 122.372 120.400 -0.004 0.000 2.414 58 D HA 0.384 5.024 4.640 -0.001 0.000 0.259 58 D C 1.268 177.567 176.300 -0.002 0.000 1.269 58 D CA 0.110 54.108 54.000 -0.004 0.000 1.028 58 D CB 0.190 40.983 40.800 -0.011 0.000 1.093 58 D HN 0.483 nan 8.370 nan 0.000 0.545 59 A N -0.118 122.700 122.820 -0.003 0.000 2.042 59 A HA -0.253 4.066 4.320 -0.001 0.000 0.222 59 A C 1.495 179.076 177.584 -0.004 0.000 1.167 59 A CA 1.499 53.534 52.037 -0.002 0.000 0.649 59 A CB -0.776 18.222 19.000 -0.004 0.000 0.809 59 A HN 0.585 nan 8.150 nan 0.000 0.457 60 N N -0.951 117.743 118.700 -0.010 0.000 2.270 60 N HA 0.193 4.932 4.740 -0.001 0.000 0.198 60 N C 1.005 176.503 175.510 -0.020 0.000 1.117 60 N CA 0.868 53.910 53.050 -0.013 0.000 0.845 60 N CB 0.376 38.853 38.487 -0.017 0.000 0.980 60 N HN 0.642 nan 8.380 nan 0.000 0.486 61 G N 0.517 109.306 108.800 -0.018 0.000 2.176 61 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.252 61 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.252 61 G C -0.234 174.624 174.900 -0.070 0.000 1.024 61 G CA 0.324 45.404 45.100 -0.033 0.000 0.755 61 G HN 0.323 nan 8.290 nan 0.000 0.507 62 S N -0.634 115.032 115.700 -0.056 0.000 2.568 62 S HA 0.996 5.466 4.470 -0.001 0.000 0.302 62 S C 0.167 174.730 174.600 -0.061 0.000 1.082 62 S CA 0.224 58.384 58.200 -0.067 0.000 1.009 62 S CB 2.255 65.425 63.200 -0.049 0.000 1.069 62 S HN 1.937 nan 8.310 nan 0.000 0.500 63 A N 1.406 124.185 122.820 -0.070 0.000 2.581 63 A HA 0.754 5.073 4.320 -0.001 0.000 0.294 63 A C -0.948 176.604 177.584 -0.054 0.000 1.035 63 A CA -0.706 51.299 52.037 -0.053 0.000 0.684 63 A CB 0.697 19.669 19.000 -0.046 0.000 1.282 63 A HN 1.270 nan 8.150 nan 0.000 0.417 64 S N -0.172 115.506 115.700 -0.037 0.000 2.579 64 S HA 0.958 5.427 4.470 -0.001 0.000 0.272 64 S C -0.525 174.063 174.600 -0.020 0.000 1.141 64 S CA 0.043 58.223 58.200 -0.033 0.000 0.843 64 S CB 1.873 65.054 63.200 -0.032 0.000 1.122 64 S HN 2.102 nan 8.310 nan 0.000 0.468 65 T N 0.321 114.865 114.554 -0.016 0.000 2.711 65 T HA 0.694 5.043 4.350 -0.001 0.000 0.302 65 T C -1.409 173.289 174.700 -0.004 0.000 1.373 65 T CA -0.160 61.937 62.100 -0.005 0.000 1.000 65 T CB 1.250 70.122 68.868 0.006 0.000 1.483 65 T HN 1.440 nan 8.240 nan 0.000 0.499 66 S N 1.471 117.173 115.700 0.003 0.000 2.525 66 S HA 0.810 5.279 4.470 -0.001 0.000 0.290 66 S C -1.014 173.592 174.600 0.011 0.000 1.152 66 S CA -0.730 57.473 58.200 0.004 0.000 1.072 66 S CB 1.327 64.530 63.200 0.006 0.000 1.027 66 S HN 0.679 nan 8.310 nan 0.000 0.500 67 L N 2.095 123.322 121.223 0.008 0.000 2.436 67 L HA 0.599 4.939 4.340 -0.001 0.000 0.268 67 L C -0.689 176.192 176.870 0.019 0.000 0.974 67 L CA -0.080 54.769 54.840 0.015 0.000 0.826 67 L CB 2.245 44.307 42.059 0.004 0.000 1.291 67 L HN 0.849 nan 8.230 nan 0.000 0.406 68 T N 4.741 119.312 114.554 0.029 0.000 2.738 68 T HA 0.514 4.864 4.350 -0.001 0.000 0.298 68 T C -0.033 174.702 174.700 0.057 0.000 0.962 68 T CA -0.304 61.821 62.100 0.043 0.000 0.972 68 T CB 0.570 69.464 68.868 0.044 0.000 0.928 68 T HN 0.563 nan 8.240 nan 0.000 0.474 69 V N 2.437 122.406 119.914 0.091 0.000 2.904 69 V HA 0.754 4.874 4.120 -0.001 0.000 0.305 69 V C -0.188 176.047 176.094 0.235 0.000 1.067 69 V CA -1.012 61.386 62.300 0.162 0.000 1.044 69 V CB 1.161 33.115 31.823 0.219 0.000 1.050 69 V HN 0.608 nan 8.190 nan 0.000 0.475 70 R N 1.929 122.577 120.500 0.246 0.000 2.686 70 R HA 0.468 4.807 4.340 -0.001 0.000 0.286 70 R C 0.771 177.035 176.300 -0.061 0.000 0.969 70 R CA -0.692 55.505 56.100 0.162 0.000 0.898 70 R CB 1.950 32.353 30.300 0.171 0.000 1.183 70 R HN 0.954 nan 8.270 nan 0.000 0.456 71 R N 0.532 120.845 120.500 -0.312 0.000 2.092 71 R HA 0.011 4.351 4.340 -0.001 0.000 0.231 71 R C 0.183 176.282 176.300 -0.335 0.000 1.119 71 R CA 1.331 56.971 56.100 -0.766 0.000 0.970 71 R CB 0.249 30.270 30.300 -0.465 0.000 0.864 71 R HN 0.395 nan 8.270 nan 0.000 0.440 72 S N -0.851 114.791 115.700 -0.097 0.000 2.536 72 S HA 0.595 5.065 4.470 -0.001 0.000 0.287 72 S C -1.297 173.380 174.600 0.128 0.000 1.101 72 S CA -0.931 57.242 58.200 -0.045 0.000 0.950 72 S CB 1.155 64.311 63.200 -0.072 0.000 1.056 72 S HN 0.277 nan 8.310 nan 0.000 0.481 73 F N 0.860 120.818 119.950 0.014 0.000 2.693 73 F HA 0.571 5.098 4.527 -0.001 0.000 0.309 73 F C -0.815 175.031 175.800 0.077 0.000 1.129 73 F CA -0.994 57.039 58.000 0.055 0.000 0.948 73 F CB 1.085 40.132 39.000 0.079 0.000 1.315 73 F HN 0.524 nan 8.300 nan 0.000 0.447 74 E N 1.577 121.966 120.200 0.315 0.000 2.104 74 E HA 0.421 4.770 4.350 -0.001 0.000 0.278 74 E C -0.087 176.721 176.600 0.347 0.000 1.127 74 E CA -0.214 56.293 56.400 0.178 0.000 0.897 74 E CB 0.538 30.348 29.700 0.182 0.000 1.043 74 E HN 0.974 nan 8.360 nan 0.000 0.410 75 G N 3.980 112.872 108.800 0.154 0.000 2.377 75 G HA2 0.425 4.385 3.960 -0.001 0.000 0.299 75 G HA3 0.425 4.385 3.960 -0.001 0.000 0.299 75 G C -1.005 173.953 174.900 0.095 0.000 1.150 75 G CA -0.452 44.857 45.100 0.348 0.000 0.847 75 G HN 0.429 nan 8.290 nan 0.000 0.501 76 F N 0.152 120.267 119.950 0.276 0.000 2.546 76 F HA 0.512 5.039 4.527 -0.001 0.000 0.320 76 F C 0.513 176.426 175.800 0.189 0.000 1.076 76 F CA -0.815 57.305 58.000 0.200 0.000 0.928 76 F CB 2.038 41.112 39.000 0.123 0.000 1.189 76 F HN 0.156 nan 8.300 nan 0.000 0.465 77 L N 1.986 123.415 121.223 0.342 0.000 2.454 77 L HA 0.306 4.645 4.340 -0.001 0.000 0.256 77 L C 1.019 178.100 176.870 0.353 0.000 1.136 77 L CA -0.425 54.557 54.840 0.237 0.000 0.804 77 L CB 0.646 42.793 42.059 0.148 0.000 1.181 77 L HN 0.726 nan 8.230 nan 0.000 0.469 78 F N 0.247 120.215 119.950 0.029 0.000 2.365 78 F HA -0.177 4.349 4.527 -0.002 0.000 0.300 78 F C 1.967 177.760 175.800 -0.012 0.000 1.090 78 F CA 0.239 58.221 58.000 -0.029 0.000 1.408 78 F CB 0.003 38.987 39.000 -0.026 0.000 1.060 78 F HN 0.707 nan 8.300 nan 0.000 0.534 79 D N -0.189 120.341 120.400 0.215 0.000 2.328 79 D HA 0.065 4.704 4.640 -0.001 0.000 0.226 79 D C 1.660 178.029 176.300 0.115 0.000 1.066 79 D CA 1.003 55.082 54.000 0.131 0.000 0.861 79 D CB 0.108 40.972 40.800 0.107 0.000 0.912 79 D HN 0.352 nan 8.370 nan 0.000 0.521 80 G N -0.158 108.729 108.800 0.144 0.000 2.225 80 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.254 80 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.254 80 G C 0.515 175.574 174.900 0.264 0.000 0.988 80 G CA 0.353 45.544 45.100 0.151 0.000 0.625 80 G HN 0.465 nan 8.290 nan 0.000 0.527 81 T N 1.368 116.056 114.554 0.223 0.000 2.928 81 T HA 0.339 4.688 4.350 -0.001 0.000 0.305 81 T C 0.738 175.561 174.700 0.206 0.000 1.035 81 T CA 0.231 62.447 62.100 0.194 0.000 1.145 81 T CB 0.997 69.949 68.868 0.139 0.000 0.963 81 T HN 0.515 nan 8.240 nan 0.000 0.545 82 R N 2.511 123.045 120.500 0.057 0.000 2.242 82 R HA 0.086 4.426 4.340 -0.001 0.000 0.334 82 R C 0.537 176.737 176.300 -0.167 0.000 1.071 82 R CA -0.423 55.475 56.100 -0.337 0.000 0.922 82 R CB 0.067 30.136 30.300 -0.385 0.000 1.023 82 R HN 0.836 nan 8.270 nan 0.000 0.458 83 W N 5.258 126.394 121.300 -0.274 0.000 2.408 83 W HA 0.153 4.814 4.660 0.001 0.000 0.311 83 W C 0.563 176.969 176.519 -0.189 0.000 1.190 83 W CA 2.078 59.322 57.345 -0.168 0.000 1.321 83 W CB 0.261 29.653 29.460 -0.113 0.000 1.143 83 W HN 0.767 nan 8.180 nan 0.000 0.501 84 G N -1.717 107.005 108.800 -0.131 0.000 2.369 84 G HA2 0.100 4.060 3.960 -0.001 0.000 0.293 84 G HA3 0.100 4.060 3.960 -0.001 0.000 0.293 84 G C -0.982 173.877 174.900 -0.069 0.000 1.301 84 G CA -0.564 44.359 45.100 -0.296 0.000 0.913 84 G HN -0.068 nan 8.290 nan 0.000 0.540 85 T N 0.187 114.663 114.554 -0.131 0.000 2.916 85 T HA 0.445 4.795 4.350 -0.001 0.000 0.303 85 T C 0.308 174.971 174.700 -0.063 0.000 1.025 85 T CA 0.072 62.107 62.100 -0.108 0.000 1.142 85 T CB 1.236 70.041 68.868 -0.104 0.000 0.947 85 T HN 0.895 nan 8.240 nan 0.000 0.544 86 V N 3.351 123.083 119.914 -0.304 0.000 2.409 86 V HA 0.323 4.443 4.120 -0.001 0.000 0.291 86 V C -0.179 175.709 176.094 -0.343 0.000 1.020 86 V CA -0.896 61.189 62.300 -0.360 0.000 0.848 86 V CB 1.753 33.085 31.823 -0.818 0.000 0.990 86 V HN 0.857 nan 8.190 nan 0.000 0.430 87 D N 3.152 123.454 120.400 -0.163 0.000 2.443 87 D HA 0.257 4.896 4.640 -0.001 0.000 0.221 87 D C 0.834 177.072 176.300 -0.104 0.000 1.097 87 D CA -0.279 53.641 54.000 -0.133 0.000 0.865 87 D CB 1.193 41.944 40.800 -0.083 0.000 1.034 87 D HN 0.536 nan 8.370 nan 0.000 0.511 88 c N 2.492 121.015 118.600 -0.128 0.000 2.443 88 c HA -0.062 4.508 4.570 -0.001 0.000 0.290 88 c C 2.329 176.408 174.090 -0.018 0.000 1.476 88 c CA 0.425 56.725 56.329 -0.048 0.000 1.772 88 c CB -1.308 41.162 42.510 -0.067 0.000 1.714 88 c HN 0.696 nan 8.230 nan 0.000 0.562 89 T N 1.075 115.588 114.554 -0.069 0.000 2.746 89 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 89 T C 1.903 176.620 174.700 0.029 0.000 1.039 89 T CA 2.335 64.431 62.100 -0.007 0.000 1.142 89 T CB -0.217 68.635 68.868 -0.027 0.000 0.866 89 T HN 0.822 nan 8.240 nan 0.000 0.444 90 T N -1.787 112.775 114.554 0.013 0.000 3.004 90 T HA 0.644 4.994 4.350 -0.001 0.000 0.266 90 T C 0.472 175.185 174.700 0.022 0.000 0.986 90 T CA -0.038 62.074 62.100 0.021 0.000 0.902 90 T CB 0.258 69.133 68.868 0.012 0.000 1.118 90 T HN 0.285 nan 8.240 nan 0.000 0.522 91 A N 1.135 123.967 122.820 0.019 0.000 2.304 91 A HA 0.837 5.157 4.320 -0.001 0.000 0.301 91 A C 0.630 178.247 177.584 0.056 0.000 1.132 91 A CA -0.438 51.609 52.037 0.016 0.000 0.819 91 A CB 0.420 19.412 19.000 -0.014 0.000 1.094 91 A HN 0.689 nan 8.150 nan 0.000 0.492 92 A N 1.718 124.569 122.820 0.052 0.000 3.056 92 A HA 0.445 4.765 4.320 -0.001 0.000 0.274 92 A C 0.211 177.861 177.584 0.109 0.000 1.661 92 A CA -0.285 51.798 52.037 0.076 0.000 1.363 92 A CB -1.391 17.641 19.000 0.053 0.000 1.139 92 A HN 0.778 nan 8.150 nan 0.000 0.598 93 c N 2.001 120.694 118.600 0.156 0.000 2.644 93 c HA 0.509 5.078 4.570 -0.001 0.000 0.417 93 c C 0.679 174.855 174.090 0.143 0.000 1.304 93 c CA -0.311 56.138 56.329 0.199 0.000 2.035 93 c CB -0.209 42.487 42.510 0.310 0.000 2.673 93 c HN 0.861 nan 8.230 nan 0.000 0.602 94 Q N 1.126 120.982 119.800 0.093 0.000 2.553 94 Q HA 0.728 5.068 4.340 -0.001 0.000 0.293 94 Q C -1.965 173.997 176.000 -0.063 0.000 1.038 94 Q CA -0.724 55.086 55.803 0.012 0.000 0.777 94 Q CB 1.531 30.265 28.738 -0.006 0.000 1.487 94 Q HN 0.404 nan 8.270 nan 0.000 0.426 95 V N 1.148 120.993 119.914 -0.115 0.000 2.370 95 V HA 0.590 4.710 4.120 -0.001 0.000 0.279 95 V C 0.368 176.266 176.094 -0.326 0.000 1.029 95 V CA -0.002 62.171 62.300 -0.212 0.000 0.870 95 V CB 1.030 32.764 31.823 -0.149 0.000 0.984 95 V HN 0.816 nan 8.190 nan 0.000 0.451 96 G N 3.726 112.127 108.800 -0.664 0.000 2.437 96 G HA2 0.666 4.625 3.960 -0.001 0.000 0.319 96 G HA3 0.666 4.625 3.960 -0.001 0.000 0.319 96 G C -1.165 173.391 174.900 -0.573 0.000 1.158 96 G CA -0.538 44.130 45.100 -0.720 0.000 0.899 96 G HN 0.628 nan 8.290 nan 0.000 0.502 97 L N 1.358 122.493 121.223 -0.148 0.000 2.529 97 L HA 0.439 4.779 4.340 -0.001 0.000 0.258 97 L C -0.428 176.618 176.870 0.292 0.000 1.032 97 L CA -0.201 54.689 54.840 0.082 0.000 0.899 97 L CB 1.393 43.450 42.059 -0.004 0.000 1.174 97 L HN 0.515 nan 8.230 nan 0.000 0.458 98 S N 0.708 116.688 115.700 0.468 0.000 2.542 98 S HA 0.606 5.075 4.470 -0.001 0.000 0.293 98 S C -0.980 173.798 174.600 0.296 0.000 1.089 98 S CA -0.988 57.461 58.200 0.415 0.000 0.961 98 S CB 1.875 65.315 63.200 0.400 0.000 1.062 98 S HN 0.622 nan 8.310 nan 0.000 0.483 99 D N 0.987 121.416 120.400 0.049 0.000 2.506 99 D HA 0.528 5.167 4.640 -0.001 0.000 0.272 99 D C 1.155 177.426 176.300 -0.048 0.000 1.214 99 D CA -0.689 53.148 54.000 -0.272 0.000 1.067 99 D CB 0.032 40.487 40.800 -0.574 0.000 1.117 99 D HN 0.431 nan 8.370 nan 0.000 0.578 100 A N -0.868 121.881 122.820 -0.118 0.000 2.178 100 A HA 0.167 4.486 4.320 -0.001 0.000 0.218 100 A C 1.800 179.394 177.584 0.016 0.000 1.157 100 A CA 1.694 53.733 52.037 0.004 0.000 0.689 100 A CB -0.983 17.986 19.000 -0.052 0.000 0.787 100 A HN 0.653 nan 8.150 nan 0.000 0.465 101 A N -2.315 120.503 122.820 -0.003 0.000 2.390 101 A HA 0.474 4.794 4.320 -0.001 0.000 0.232 101 A C 1.538 179.156 177.584 0.057 0.000 1.233 101 A CA 0.945 52.995 52.037 0.021 0.000 0.907 101 A CB -0.473 18.531 19.000 0.007 0.000 0.967 101 A HN 1.775 nan 8.150 nan 0.000 0.512 102 G N -0.084 108.762 108.800 0.077 0.000 2.132 102 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.234 102 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.234 102 G C -0.273 174.718 174.900 0.152 0.000 0.989 102 G CA 0.092 45.273 45.100 0.135 0.000 0.676 102 G HN 0.470 nan 8.290 nan 0.000 0.522 103 N N 0.612 119.385 118.700 0.121 0.000 2.466 103 N HA 0.733 5.472 4.740 -0.001 0.000 0.294 103 N C 0.590 176.240 175.510 0.234 0.000 1.129 103 N CA 0.818 53.954 53.050 0.144 0.000 0.931 103 N CB 1.827 40.377 38.487 0.105 0.000 1.193 103 N HN 1.258 nan 8.380 nan 0.000 0.500 104 G N 0.218 109.154 108.800 0.226 0.000 2.356 104 G HA2 0.099 4.058 3.960 -0.001 0.000 0.288 104 G HA3 0.099 4.058 3.960 -0.001 0.000 0.288 104 G C -3.106 171.861 174.900 0.112 0.000 1.302 104 G CA -0.758 44.489 45.100 0.245 0.000 0.887 104 G HN 0.401 nan 8.290 nan 0.000 0.521 105 P HA 0.291 nan 4.420 nan 0.000 0.275 105 P C -0.305 177.009 177.300 0.023 0.000 1.270 105 P CA -0.127 62.978 63.100 0.009 0.000 0.791 105 P CB 0.884 32.560 31.700 -0.041 0.000 1.089 106 E N -0.947 119.259 120.200 0.010 0.000 2.366 106 E HA 0.344 4.694 4.350 -0.001 0.000 0.266 106 E C 0.475 177.067 176.600 -0.014 0.000 1.051 106 E CA -0.630 55.779 56.400 0.014 0.000 0.884 106 E CB 0.360 30.068 29.700 0.014 0.000 1.006 106 E HN 0.542 nan 8.360 nan 0.000 0.417 107 G N 1.420 110.208 108.800 -0.019 0.000 2.432 107 G HA2 0.214 4.174 3.960 -0.001 0.000 0.239 107 G HA3 0.214 4.174 3.960 -0.001 0.000 0.239 107 G C -0.521 174.351 174.900 -0.048 0.000 1.291 107 G CA -0.523 44.538 45.100 -0.066 0.000 0.863 107 G HN 0.348 nan 8.290 nan 0.000 0.560 108 V N 2.145 122.019 119.914 -0.067 0.000 2.383 108 V HA 0.509 4.629 4.120 -0.001 0.000 0.275 108 V C 0.890 176.963 176.094 -0.036 0.000 1.036 108 V CA -0.776 61.495 62.300 -0.049 0.000 0.889 108 V CB 0.877 32.664 31.823 -0.060 0.000 0.985 108 V HN 1.033 nan 8.190 nan 0.000 0.459 109 A N 7.219 130.029 122.820 -0.017 0.000 2.488 109 A HA 0.631 4.951 4.320 -0.001 0.000 0.249 109 A C -0.084 177.490 177.584 -0.017 0.000 1.083 109 A CA -0.032 52.004 52.037 -0.000 0.000 0.768 109 A CB -0.143 18.863 19.000 0.010 0.000 1.017 109 A HN 0.979 nan 8.150 nan 0.000 0.496 110 I N 0.010 120.576 120.570 -0.007 0.000 2.957 110 I HA 0.910 5.080 4.170 -0.001 0.000 0.310 110 I C -0.191 175.904 176.117 -0.037 0.000 1.063 110 I CA -0.648 60.612 61.300 -0.066 0.000 1.033 110 I CB 2.606 40.548 38.000 -0.097 0.000 1.230 110 I HN 0.642 nan 8.210 nan 0.000 0.447 111 S N 2.013 117.613 115.700 -0.167 0.000 2.570 111 S HA 0.752 5.222 4.470 -0.001 0.000 0.270 111 S C -1.201 173.250 174.600 -0.250 0.000 1.149 111 S CA -0.681 57.498 58.200 -0.035 0.000 0.837 111 S CB 1.579 64.797 63.200 0.031 0.000 1.124 111 S HN 0.590 nan 8.310 nan 0.000 0.465 112 F N 0.000 119.967 119.950 0.029 0.000 2.286 112 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 112 F CA 0.000 58.017 58.000 0.028 0.000 1.383 112 F CB 0.000 39.022 39.000 0.037 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574