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 3knj_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.014 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 K N 0.816 121.204 120.400 -0.020 0.000 2.383 3 K HA 0.315 4.635 4.320 0.000 0.000 0.286 3 K C 0.174 176.783 176.600 0.015 0.000 1.051 3 K CA -0.511 55.758 56.287 -0.029 0.000 0.974 3 K CB 0.557 33.023 32.500 -0.057 0.000 0.968 3 K HN 0.244 nan 8.250 nan 0.000 0.475 4 K N 2.059 122.486 120.400 0.044 0.000 2.518 4 K HA -0.012 4.308 4.320 0.000 0.000 0.276 4 K C -0.888 175.805 176.600 0.156 0.000 0.974 4 K CA 0.310 56.659 56.287 0.104 0.000 0.986 4 K CB 0.525 33.122 32.500 0.162 0.000 0.901 4 K HN 0.287 nan 8.250 nan 0.000 0.497 5 V N 5.912 125.888 119.914 0.102 0.000 2.577 5 V HA 0.447 4.567 4.120 0.000 0.000 0.303 5 V C -1.093 175.028 176.094 0.045 0.000 1.042 5 V CA -0.861 61.493 62.300 0.091 0.000 0.872 5 V CB 1.478 33.338 31.823 0.060 0.000 0.998 5 V HN 0.619 nan 8.190 nan 0.000 0.423 6 L N 3.950 125.186 121.223 0.021 0.000 2.309 6 L HA 0.854 5.194 4.340 0.000 0.000 0.261 6 L C 0.061 176.939 176.870 0.014 0.000 1.021 6 L CA -0.260 54.579 54.840 -0.002 0.000 0.823 6 L CB 2.649 44.682 42.059 -0.043 0.000 1.366 6 L HN 0.751 nan 8.230 nan 0.000 0.423 7 T N -1.376 113.188 114.554 0.016 0.000 2.906 7 T HA 0.861 5.211 4.350 0.000 0.000 0.302 7 T C -0.204 174.502 174.700 0.009 0.000 1.002 7 T CA -0.554 61.556 62.100 0.018 0.000 0.988 7 T CB 1.365 70.247 68.868 0.024 0.000 0.972 7 T HN 0.831 nan 8.240 nan 0.000 0.447 8 G N 1.438 110.240 108.800 0.003 0.000 3.021 8 G HA2 0.781 4.741 3.960 0.000 0.000 0.290 8 G HA3 0.781 4.741 3.960 0.000 0.000 0.290 8 G C -1.168 173.729 174.900 -0.006 0.000 1.291 8 G CA -0.752 44.338 45.100 -0.015 0.000 0.834 8 G HN 0.864 nan 8.290 nan 0.000 0.564 9 V N -1.245 118.658 119.914 -0.019 0.000 3.158 9 V HA 0.780 4.900 4.120 0.000 0.000 0.315 9 V C -0.122 175.968 176.094 -0.007 0.000 1.148 9 V CA -0.925 61.376 62.300 0.002 0.000 1.042 9 V CB 1.452 33.282 31.823 0.012 0.000 1.101 9 V HN 0.650 nan 8.190 nan 0.000 0.448 10 V N 0.269 120.194 119.914 0.019 0.000 2.630 10 V HA 0.612 4.732 4.120 0.000 0.000 0.305 10 V C 0.388 176.507 176.094 0.041 0.000 1.046 10 V CA -0.176 62.138 62.300 0.023 0.000 0.934 10 V CB 1.387 33.237 31.823 0.046 0.000 1.003 10 V HN 0.916 nan 8.190 nan 0.000 0.451 11 V N -0.737 119.206 119.914 0.049 0.000 3.265 11 V HA 0.626 4.746 4.120 0.000 0.000 0.346 11 V C -0.073 176.089 176.094 0.114 0.000 1.447 11 V CA 0.211 62.582 62.300 0.119 0.000 1.179 11 V CB -0.029 31.937 31.823 0.237 0.000 1.103 11 V HN 0.936 nan 8.190 nan 0.000 0.530 12 S N 1.563 117.305 115.700 0.071 0.000 2.578 12 S HA 0.554 5.024 4.470 0.000 0.000 0.285 12 S C -1.445 173.184 174.600 0.049 0.000 1.126 12 S CA 0.416 58.654 58.200 0.063 0.000 0.878 12 S CB 1.919 65.159 63.200 0.067 0.000 1.091 12 S HN 0.869 nan 8.310 nan 0.000 0.450 13 D N 1.664 122.090 120.400 0.045 0.000 2.704 13 D HA 0.187 4.827 4.640 0.000 0.000 0.291 13 D C 0.046 176.367 176.300 0.035 0.000 1.610 13 D CA -0.341 53.683 54.000 0.040 0.000 0.807 13 D CB -0.207 40.618 40.800 0.042 0.000 1.233 13 D HN 0.399 nan 8.370 nan 0.000 0.445 14 K N 0.275 120.696 120.400 0.036 0.000 2.591 14 K HA 0.271 4.591 4.320 0.000 0.000 0.197 14 K C 0.525 177.144 176.600 0.031 0.000 1.026 14 K CA 0.410 56.716 56.287 0.032 0.000 1.127 14 K CB 0.089 32.609 32.500 0.033 0.000 0.871 14 K HN 0.325 nan 8.250 nan 0.000 0.507 15 M N -0.562 119.058 119.600 0.033 0.000 2.357 15 M HA 0.253 4.733 4.480 0.000 0.000 0.232 15 M C -0.816 175.502 176.300 0.030 0.000 0.819 15 M CA -0.709 54.611 55.300 0.033 0.000 1.630 15 M CB 1.256 33.880 32.600 0.039 0.000 1.242 15 M HN -0.168 nan 8.290 nan 0.000 0.838 16 Q N 0.362 120.181 119.800 0.033 0.000 2.350 16 Q HA 0.358 4.698 4.340 0.000 0.000 0.255 16 Q C -1.136 174.881 176.000 0.029 0.000 0.951 16 Q CA -0.392 55.428 55.803 0.028 0.000 0.751 16 Q CB 1.972 30.728 28.738 0.030 0.000 1.296 16 Q HN 0.566 nan 8.270 nan 0.000 0.453 17 K N -0.426 119.977 120.400 0.005 0.000 3.512 17 K HA -0.120 4.200 4.320 0.000 0.000 0.309 17 K C -0.731 175.842 176.600 -0.045 0.000 1.350 17 K CA 1.230 57.488 56.287 -0.049 0.000 0.960 17 K CB -1.025 31.454 32.500 -0.036 0.000 1.290 17 K HN 0.655 nan 8.250 nan 0.000 0.454 18 T N 0.236 114.798 114.554 0.014 0.000 2.893 18 T HA 0.611 4.961 4.350 0.000 0.000 0.291 18 T C -0.601 174.118 174.700 0.033 0.000 1.028 18 T CA -0.421 61.702 62.100 0.037 0.000 0.995 18 T CB 2.535 71.443 68.868 0.066 0.000 1.051 18 T HN 0.202 nan 8.240 nan 0.000 0.470 19 V N -0.237 119.696 119.914 0.032 0.000 2.760 19 V HA 0.732 4.852 4.120 0.000 0.000 0.309 19 V C -0.301 175.810 176.094 0.028 0.000 1.077 19 V CA -0.725 61.593 62.300 0.031 0.000 0.910 19 V CB 1.739 33.578 31.823 0.028 0.000 1.008 19 V HN 0.839 nan 8.190 nan 0.000 0.424 20 T N 4.515 119.083 114.554 0.023 0.000 2.851 20 T HA 0.525 4.875 4.350 0.000 0.000 0.298 20 T C -0.101 174.583 174.700 -0.027 0.000 0.977 20 T CA 0.017 62.117 62.100 0.000 0.000 1.126 20 T CB 1.067 69.933 68.868 -0.003 0.000 0.916 20 T HN 0.764 nan 8.240 nan 0.000 0.529 21 V N 4.873 124.756 119.914 -0.052 0.000 2.448 21 V HA 0.483 4.603 4.120 0.000 0.000 0.295 21 V C -0.266 175.718 176.094 -0.184 0.000 1.025 21 V CA -0.889 61.364 62.300 -0.077 0.000 0.859 21 V CB 1.641 33.455 31.823 -0.016 0.000 0.988 21 V HN 0.683 nan 8.190 nan 0.000 0.431 22 L N 6.795 127.910 121.223 -0.181 0.000 2.317 22 L HA 0.814 5.154 4.340 0.000 0.000 0.281 22 L C -0.693 176.074 176.870 -0.173 0.000 1.024 22 L CA 0.031 54.725 54.840 -0.243 0.000 0.810 22 L CB 1.835 43.747 42.059 -0.245 0.000 1.240 22 L HN 0.466 nan 8.230 nan 0.000 0.427 23 V N 3.472 123.266 119.914 -0.199 0.000 2.525 23 V HA 0.397 4.517 4.120 0.000 0.000 0.299 23 V C -0.227 175.819 176.094 -0.081 0.000 1.034 23 V CA -0.801 61.432 62.300 -0.112 0.000 0.863 23 V CB 1.325 33.099 31.823 -0.082 0.000 0.999 23 V HN 0.742 nan 8.190 nan 0.000 0.423 24 E N 4.001 124.178 120.200 -0.037 0.000 2.299 24 E HA 0.282 4.632 4.350 0.000 0.000 0.272 24 E C -0.156 176.452 176.600 0.013 0.000 1.043 24 E CA -0.121 56.273 56.400 -0.009 0.000 0.895 24 E CB 0.960 30.663 29.700 0.006 0.000 1.011 24 E HN 0.579 nan 8.360 nan 0.000 0.432 25 R N 3.316 123.834 120.500 0.030 0.000 2.686 25 R HA 0.276 4.616 4.340 0.000 0.000 0.286 25 R C -1.296 175.091 176.300 0.145 0.000 0.969 25 R CA -0.473 55.665 56.100 0.063 0.000 0.898 25 R CB 1.234 31.549 30.300 0.026 0.000 1.183 25 R HN 0.584 nan 8.270 nan 0.000 0.456 26 Q N 3.270 123.192 119.800 0.204 0.000 2.435 26 Q HA 0.568 4.908 4.340 0.000 0.000 0.282 26 Q C -1.303 174.952 176.000 0.424 0.000 1.020 26 Q CA -0.990 54.997 55.803 0.307 0.000 0.820 26 Q CB 2.059 30.875 28.738 0.130 0.000 1.436 26 Q HN 0.584 nan 8.270 nan 0.000 0.395 27 F N -3.283 116.687 119.950 0.034 0.000 2.877 27 F HA 0.808 5.335 4.527 0.000 0.000 0.319 27 F C -2.987 172.845 175.800 0.053 0.000 1.174 27 F CA -2.517 55.504 58.000 0.034 0.000 0.903 27 F CB 0.294 39.310 39.000 0.027 0.000 1.357 27 F HN 0.334 nan 8.300 nan 0.000 0.472 28 P HA 0.180 nan 4.420 nan 0.000 0.312 28 P C -1.372 175.779 177.300 -0.247 0.000 1.307 28 P CA 0.068 63.090 63.100 -0.130 0.000 0.738 28 P CB 0.331 32.041 31.700 0.016 0.000 1.422 29 H N -0.905 118.074 119.070 -0.151 0.000 2.930 29 H HA 0.221 4.777 4.556 0.000 0.000 0.371 29 H C -1.910 173.394 175.328 -0.039 0.000 1.169 29 H CA -1.901 54.091 56.048 -0.094 0.000 1.157 29 H CB 2.018 31.732 29.762 -0.080 0.000 1.789 29 H HN 0.179 nan 8.280 nan 0.000 0.547 30 P HA -0.136 nan 4.420 nan 0.000 0.212 30 P C 1.405 178.558 177.300 -0.244 0.000 1.180 30 P CA 0.627 63.514 63.100 -0.355 0.000 0.906 30 P CB 0.720 32.190 31.700 -0.384 0.000 0.782 31 L N -1.891 119.142 121.223 -0.316 0.000 2.202 31 L HA 0.052 4.392 4.340 0.000 0.000 0.205 31 L C 1.319 177.829 176.870 -0.601 0.000 1.083 31 L CA 1.275 55.792 54.840 -0.538 0.000 0.790 31 L CB -0.795 40.677 42.059 -0.977 0.000 0.942 31 L HN -0.086 nan 8.230 nan 0.000 0.452 32 Y N -0.991 119.514 120.300 0.341 0.000 2.722 32 Y HA 0.541 5.091 4.550 -0.000 0.000 0.314 32 Y C 1.619 177.549 175.900 0.050 0.000 1.008 32 Y CA -0.287 57.861 58.100 0.080 0.000 1.294 32 Y CB -0.516 37.886 38.460 -0.097 0.000 1.231 32 Y HN 0.150 nan 8.280 nan 0.000 0.558 33 G N 1.716 110.590 108.800 0.124 0.000 2.723 33 G HA2 -0.503 3.457 3.960 0.000 0.000 0.356 33 G HA3 -0.503 3.457 3.960 0.000 0.000 0.356 33 G C 0.465 175.405 174.900 0.065 0.000 1.164 33 G CA 0.848 45.992 45.100 0.074 0.000 0.939 33 G HN 0.609 nan 8.290 nan 0.000 0.570 34 K N -0.491 119.926 120.400 0.029 0.000 3.260 34 K HA -0.059 4.261 4.320 0.000 0.000 0.425 34 K C 0.095 176.655 176.600 -0.066 0.000 1.574 34 K CA 0.596 56.873 56.287 -0.017 0.000 1.209 34 K CB -0.273 32.208 32.500 -0.032 0.000 1.257 34 K HN 0.906 nan 8.250 nan 0.000 0.377 35 V N 6.848 126.712 119.914 -0.084 0.000 2.432 35 V HA 0.314 4.434 4.120 0.000 0.000 0.271 35 V C 0.570 176.569 176.094 -0.159 0.000 1.046 35 V CA -0.286 61.928 62.300 -0.143 0.000 0.945 35 V CB 0.007 31.783 31.823 -0.078 0.000 0.992 35 V HN 0.563 nan 8.190 nan 0.000 0.471 36 I N 1.780 122.187 120.570 -0.273 0.000 2.648 36 I HA 0.695 4.865 4.170 0.000 0.000 0.304 36 I C -0.193 175.870 176.117 -0.090 0.000 1.009 36 I CA -0.972 60.229 61.300 -0.166 0.000 1.114 36 I CB 1.669 39.579 38.000 -0.149 0.000 1.293 36 I HN 0.363 nan 8.210 nan 0.000 0.449 37 K N 3.345 123.753 120.400 0.013 0.000 2.095 37 K HA 0.737 5.057 4.320 0.000 0.000 0.252 37 K C -0.753 175.925 176.600 0.130 0.000 0.977 37 K CA -0.936 55.403 56.287 0.086 0.000 0.900 37 K CB 1.900 34.431 32.500 0.053 0.000 1.060 37 K HN 0.588 nan 8.250 nan 0.000 0.449 38 R N 0.488 121.077 120.500 0.148 0.000 2.633 38 R HA 0.134 4.474 4.340 0.000 0.000 0.255 38 R C -1.503 174.827 176.300 0.049 0.000 1.106 38 R CA -0.237 55.931 56.100 0.113 0.000 0.959 38 R CB 1.391 31.796 30.300 0.176 0.000 1.259 38 R HN 0.875 nan 8.270 nan 0.000 0.453 39 S N 2.148 117.844 115.700 -0.006 0.000 2.715 39 S HA 0.740 5.210 4.470 0.000 0.000 0.307 39 S C -0.819 173.696 174.600 -0.143 0.000 1.119 39 S CA -0.860 57.295 58.200 -0.075 0.000 0.937 39 S CB 2.372 65.518 63.200 -0.091 0.000 1.150 39 S HN 0.609 nan 8.310 nan 0.000 0.521 40 K N -0.376 119.869 120.400 -0.258 0.000 2.466 40 K HA 0.551 4.871 4.320 0.000 0.000 0.260 40 K C -1.768 174.473 176.600 -0.599 0.000 1.011 40 K CA -0.803 55.242 56.287 -0.404 0.000 0.871 40 K CB 1.686 33.903 32.500 -0.471 0.000 1.404 40 K HN 0.699 nan 8.250 nan 0.000 0.450 41 K N 1.956 121.968 120.400 -0.646 0.000 2.397 41 K HA 0.361 4.681 4.320 0.000 0.000 0.253 41 K C -1.591 174.676 176.600 -0.555 0.000 0.932 41 K CA -0.659 55.290 56.287 -0.563 0.000 0.795 41 K CB 1.602 33.910 32.500 -0.320 0.000 1.159 41 K HN 0.441 nan 8.250 nan 0.000 0.424 42 Y N 1.521 121.753 120.300 -0.114 0.000 2.536 42 Y HA 0.450 5.000 4.550 -0.000 0.000 0.347 42 Y C -0.172 175.703 175.900 -0.041 0.000 1.000 42 Y CA -1.377 56.671 58.100 -0.088 0.000 1.051 42 Y CB 1.798 40.149 38.460 -0.181 0.000 1.259 42 Y HN 0.152 nan 8.280 nan 0.000 0.468 43 L N 2.720 124.048 121.223 0.175 0.000 2.282 43 L HA 0.758 5.098 4.340 0.000 0.000 0.288 43 L C -0.074 176.883 176.870 0.145 0.000 1.033 43 L CA -0.678 54.232 54.840 0.117 0.000 0.807 43 L CB 1.328 43.444 42.059 0.095 0.000 1.209 43 L HN 0.782 nan 8.230 nan 0.000 0.423 44 A N 1.937 124.823 122.820 0.110 0.000 2.299 44 A HA 0.515 4.835 4.320 0.000 0.000 0.332 44 A C -1.109 176.542 177.584 0.111 0.000 1.131 44 A CA -0.507 51.598 52.037 0.114 0.000 0.844 44 A CB 0.904 19.934 19.000 0.049 0.000 1.251 44 A HN 0.741 nan 8.150 nan 0.000 0.486 45 H N 0.260 119.331 119.070 0.001 0.000 2.604 45 H HA 0.477 5.033 4.556 0.000 0.000 0.306 45 H C -1.323 173.992 175.328 -0.021 0.000 1.075 45 H CA -0.024 56.022 56.048 -0.004 0.000 1.357 45 H CB 0.943 30.702 29.762 -0.005 0.000 1.426 45 H HN 0.482 nan 8.280 nan 0.000 0.470 46 D N 7.091 127.249 120.400 -0.403 0.000 2.502 46 D HA 0.156 4.796 4.640 0.000 0.000 0.301 46 D C -1.867 174.224 176.300 -0.349 0.000 1.202 46 D CA -2.112 51.743 54.000 -0.240 0.000 0.878 46 D CB 0.960 41.728 40.800 -0.052 0.000 1.062 46 D HN 0.410 nan 8.370 nan 0.000 0.499 47 P HA -0.149 nan 4.420 nan 0.000 0.215 47 P C 1.072 178.319 177.300 -0.089 0.000 1.157 47 P CA 0.952 63.864 63.100 -0.312 0.000 0.868 47 P CB 0.588 32.211 31.700 -0.129 0.000 0.788 48 E N -0.537 119.642 120.200 -0.034 0.000 2.502 48 E HA -0.023 4.327 4.350 0.000 0.000 0.194 48 E C -0.175 176.431 176.600 0.010 0.000 1.062 48 E CA -0.164 56.239 56.400 0.005 0.000 0.867 48 E CB -0.215 29.500 29.700 0.025 0.000 0.888 48 E HN 0.222 nan 8.360 nan 0.000 0.510 49 E N 0.871 121.081 120.200 0.018 0.000 2.235 49 E HA -0.249 4.101 4.350 0.000 0.000 0.176 49 E C 0.503 177.118 176.600 0.025 0.000 1.687 49 E CA 0.901 57.323 56.400 0.036 0.000 0.617 49 E CB -0.452 29.256 29.700 0.013 0.000 1.030 49 E HN 0.416 nan 8.360 nan 0.000 0.307 50 K N 0.696 121.112 120.400 0.028 0.000 2.562 50 K HA 0.032 4.352 4.320 0.000 0.000 0.218 50 K C -0.218 176.289 176.600 -0.154 0.000 1.374 50 K CA -0.309 55.922 56.287 -0.094 0.000 0.996 50 K CB 0.380 32.768 32.500 -0.187 0.000 1.127 50 K HN 0.118 nan 8.250 nan 0.000 0.603 51 Y N 4.945 125.239 120.300 -0.009 0.000 2.600 51 Y HA 0.159 4.709 4.550 0.000 0.000 0.351 51 Y C 0.233 176.134 175.900 0.001 0.000 1.042 51 Y CA -0.605 57.494 58.100 -0.001 0.000 1.333 51 Y CB 0.599 39.059 38.460 0.001 0.000 1.172 51 Y HN -0.050 nan 8.280 nan 0.000 0.517 52 K N 2.373 122.825 120.400 0.086 0.000 2.168 52 K HA 0.234 4.554 4.320 0.000 0.000 0.258 52 K C -0.327 176.314 176.600 0.068 0.000 1.010 52 K CA -1.017 55.306 56.287 0.060 0.000 0.929 52 K CB 1.180 33.694 32.500 0.022 0.000 0.998 52 K HN 0.497 nan 8.250 nan 0.000 0.479 53 L N 0.994 122.248 121.223 0.052 0.000 2.534 53 L HA 0.174 4.514 4.340 0.000 0.000 0.271 53 L C 0.939 177.835 176.870 0.045 0.000 1.178 53 L CA 1.896 56.766 54.840 0.049 0.000 0.907 53 L CB -0.527 41.556 42.059 0.041 0.000 1.164 53 L HN 1.027 nan 8.230 nan 0.000 0.482 54 G N 2.484 111.314 108.800 0.049 0.000 2.144 54 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 54 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 54 G C -0.071 174.856 174.900 0.044 0.000 0.988 54 G CA 0.061 45.187 45.100 0.043 0.000 0.659 54 G HN 0.676 nan 8.290 nan 0.000 0.522 55 D N -0.353 120.082 120.400 0.058 0.000 2.229 55 D HA 0.614 5.254 4.640 0.000 0.000 0.249 55 D C 0.345 176.688 176.300 0.071 0.000 1.027 55 D CA -0.334 53.707 54.000 0.069 0.000 0.923 55 D CB 2.031 42.891 40.800 0.100 0.000 1.174 55 D HN 0.080 nan 8.370 nan 0.000 0.443 56 V N 1.523 121.478 119.914 0.068 0.000 2.617 56 V HA 0.621 4.741 4.120 0.000 0.000 0.298 56 V C 0.012 176.157 176.094 0.085 0.000 1.048 56 V CA -0.268 62.067 62.300 0.059 0.000 0.964 56 V CB 1.618 33.468 31.823 0.045 0.000 1.004 56 V HN 0.469 nan 8.190 nan 0.000 0.466 57 V N 1.833 121.785 119.914 0.065 0.000 3.258 57 V HA 0.637 4.757 4.120 0.000 0.000 0.299 57 V C -0.953 175.164 176.094 0.037 0.000 1.376 57 V CA -0.972 61.371 62.300 0.071 0.000 1.063 57 V CB 2.133 33.980 31.823 0.040 0.000 1.103 57 V HN 0.753 nan 8.190 nan 0.000 0.451 58 E N 1.586 121.809 120.200 0.038 0.000 2.156 58 E HA 0.575 4.925 4.350 0.000 0.000 0.279 58 E C -1.198 175.414 176.600 0.020 0.000 0.965 58 E CA -0.755 55.665 56.400 0.034 0.000 0.789 58 E CB 1.824 31.553 29.700 0.048 0.000 1.098 58 E HN 0.521 nan 8.360 nan 0.000 0.397 59 I N 3.529 124.123 120.570 0.040 0.000 2.577 59 I HA 0.444 4.614 4.170 0.000 0.000 0.305 59 I C 0.242 176.482 176.117 0.205 0.000 0.986 59 I CA -0.672 60.684 61.300 0.094 0.000 1.189 59 I CB 1.272 39.301 38.000 0.048 0.000 1.355 59 I HN 0.543 nan 8.210 nan 0.000 0.476 60 I N 2.302 123.051 120.570 0.298 0.000 2.730 60 I HA 0.250 4.420 4.170 0.000 0.000 0.298 60 I C 0.037 176.089 176.117 -0.108 0.000 1.089 60 I CA -0.719 60.697 61.300 0.195 0.000 1.041 60 I CB 2.491 40.510 38.000 0.031 0.000 1.235 60 I HN 0.624 nan 8.210 nan 0.000 0.423 61 E N 3.929 123.903 120.200 -0.376 0.000 2.344 61 E HA 0.324 4.674 4.350 0.000 0.000 0.270 61 E C -1.208 175.005 176.600 -0.645 0.000 1.021 61 E CA 0.223 55.930 56.400 -1.154 0.000 0.887 61 E CB 0.773 30.169 29.700 -0.506 0.000 0.997 61 E HN 0.553 nan 8.360 nan 0.000 0.429 62 S N 2.714 118.008 115.700 -0.676 0.000 2.671 62 S HA 0.308 4.778 4.470 0.000 0.000 0.277 62 S C -1.182 173.255 174.600 -0.271 0.000 1.165 62 S CA -0.917 57.073 58.200 -0.350 0.000 0.822 62 S CB 1.278 64.327 63.200 -0.251 0.000 1.150 62 S HN 0.596 nan 8.310 nan 0.000 0.479 63 R N 1.815 122.205 120.500 -0.183 0.000 2.446 63 R HA 0.124 4.464 4.340 0.000 0.000 0.314 63 R C -2.557 173.657 176.300 -0.144 0.000 1.003 63 R CA -0.818 55.196 56.100 -0.143 0.000 1.018 63 R CB -0.538 29.695 30.300 -0.112 0.000 0.945 63 R HN 0.242 nan 8.270 nan 0.000 0.419 64 P HA -0.144 nan 4.420 nan 0.000 0.269 64 P C 0.110 177.348 177.300 -0.103 0.000 1.185 64 P CA 0.604 63.645 63.100 -0.099 0.000 0.769 64 P CB 0.399 32.056 31.700 -0.071 0.000 0.809 65 I N -0.912 119.603 120.570 -0.091 0.000 4.774 65 I HA 0.071 4.241 4.170 0.000 0.000 0.330 65 I C 0.339 176.421 176.117 -0.058 0.000 1.287 65 I CA 0.396 61.629 61.300 -0.111 0.000 1.311 65 I CB 0.581 38.466 38.000 -0.192 0.000 1.315 65 I HN 0.493 nan 8.210 nan 0.000 0.459 66 S N 0.055 115.738 115.700 -0.028 0.000 2.656 66 S HA 0.206 4.676 4.470 0.000 0.000 0.265 66 S C -0.920 173.684 174.600 0.007 0.000 1.110 66 S CA -1.012 57.185 58.200 -0.005 0.000 0.821 66 S CB 1.146 64.352 63.200 0.011 0.000 1.099 66 S HN 0.096 nan 8.310 nan 0.000 0.471 67 K N 0.612 121.019 120.400 0.013 0.000 2.453 67 K HA 0.157 4.477 4.320 0.000 0.000 0.280 67 K C 0.869 177.489 176.600 0.033 0.000 1.045 67 K CA 0.843 57.141 56.287 0.019 0.000 1.059 67 K CB 0.030 32.541 32.500 0.019 0.000 0.901 67 K HN 0.928 nan 8.250 nan 0.000 0.475 68 R N 1.984 122.508 120.500 0.041 0.000 3.606 68 R HA -0.196 4.144 4.340 0.000 0.000 0.439 68 R C -0.646 175.705 176.300 0.085 0.000 0.585 68 R CA 2.170 58.308 56.100 0.064 0.000 1.521 68 R CB -1.319 29.015 30.300 0.058 0.000 2.112 68 R HN 0.729 nan 8.270 nan 0.000 0.375 69 K N 0.968 121.408 120.400 0.067 0.000 2.244 69 K HA 0.303 4.623 4.320 0.000 0.000 0.263 69 K C -0.582 176.050 176.600 0.053 0.000 1.103 69 K CA -0.346 55.988 56.287 0.080 0.000 0.966 69 K CB 0.335 32.877 32.500 0.069 0.000 1.429 69 K HN 0.222 nan 8.250 nan 0.000 0.434 70 R N 3.215 123.767 120.500 0.087 0.000 2.688 70 R HA 0.247 4.587 4.340 0.000 0.000 0.396 70 R C -1.541 174.709 176.300 -0.083 0.000 1.081 70 R CA -0.249 55.848 56.100 -0.005 0.000 1.093 70 R CB 0.422 30.705 30.300 -0.029 0.000 1.338 70 R HN 0.326 nan 8.270 nan 0.000 0.613 71 F N 0.072 119.989 119.950 -0.054 0.000 2.630 71 F HA 0.410 4.937 4.527 -0.000 0.000 0.325 71 F C -0.146 175.640 175.800 -0.023 0.000 1.184 71 F CA -0.762 57.197 58.000 -0.068 0.000 1.011 71 F CB 1.494 40.423 39.000 -0.117 0.000 1.268 71 F HN -0.157 nan 8.300 nan 0.000 0.480 72 R N 1.857 122.404 120.500 0.078 0.000 2.549 72 R HA 0.719 5.059 4.340 0.000 0.000 0.267 72 R C -1.093 175.218 176.300 0.019 0.000 1.045 72 R CA -1.185 54.961 56.100 0.076 0.000 1.115 72 R CB 1.319 31.650 30.300 0.052 0.000 1.121 72 R HN 0.297 nan 8.270 nan 0.000 0.543 73 V N 3.720 123.571 119.914 -0.106 0.000 2.338 73 V HA -0.029 4.091 4.120 0.000 0.000 0.255 73 V C 1.648 177.588 176.094 -0.257 0.000 1.082 73 V CA 0.010 62.108 62.300 -0.337 0.000 0.951 73 V CB 0.435 31.723 31.823 -0.892 0.000 1.102 73 V HN 0.677 nan 8.190 nan 0.000 0.489 74 L N 5.442 126.610 121.223 -0.092 0.000 1.948 74 L HA 0.056 4.396 4.340 0.000 0.000 0.212 74 L C 1.148 178.083 176.870 0.108 0.000 1.074 74 L CA 1.961 56.811 54.840 0.017 0.000 0.753 74 L CB 0.023 42.104 42.059 0.037 0.000 0.888 74 L HN 0.844 nan 8.230 nan 0.000 0.432 75 R N 0.058 120.639 120.500 0.134 0.000 2.523 75 R HA 0.353 4.693 4.340 0.000 0.000 0.278 75 R C -1.030 175.439 176.300 0.282 0.000 1.150 75 R CA -0.820 55.441 56.100 0.268 0.000 0.987 75 R CB 0.251 30.642 30.300 0.152 0.000 1.232 75 R HN 0.111 nan 8.270 nan 0.000 0.424 76 L N 1.834 123.339 121.223 0.469 0.000 2.534 76 L HA 0.210 4.550 4.340 0.000 0.000 0.271 76 L C 0.019 176.970 176.870 0.135 0.000 1.178 76 L CA 0.066 55.080 54.840 0.290 0.000 0.907 76 L CB 1.056 43.250 42.059 0.224 0.000 1.164 76 L HN 0.543 nan 8.230 nan 0.000 0.482 77 V N 2.644 122.618 119.914 0.100 0.000 3.421 77 V HA 0.244 4.364 4.120 0.000 0.000 0.316 77 V C 0.234 176.356 176.094 0.046 0.000 1.347 77 V CA 0.540 62.878 62.300 0.064 0.000 1.183 77 V CB -2.195 29.661 31.823 0.054 0.000 1.092 77 V HN 1.077 nan 8.190 nan 0.000 0.433 78 E N -1.207 119.021 120.200 0.048 0.000 4.101 78 E HA 0.063 4.413 4.350 0.000 0.000 0.390 78 E C -0.784 175.837 176.600 0.035 0.000 1.063 78 E CA -0.130 56.290 56.400 0.033 0.000 0.740 78 E CB -0.488 29.229 29.700 0.028 0.000 1.257 78 E HN 0.084 nan 8.360 nan 0.000 0.535 79 S N 2.323 118.037 115.700 0.023 0.000 2.584 79 S HA 0.647 5.117 4.470 0.000 0.000 0.273 79 S C 0.865 175.476 174.600 0.017 0.000 1.311 79 S CA 0.970 59.182 58.200 0.021 0.000 1.034 79 S CB 0.861 64.062 63.200 0.002 0.000 0.939 79 S HN 1.728 nan 8.310 nan 0.000 0.513 80 G N 3.985 112.797 108.800 0.020 0.000 2.738 80 G HA2 -0.135 3.825 3.960 0.000 0.000 0.262 80 G HA3 -0.135 3.825 3.960 0.000 0.000 0.262 80 G C -0.243 174.667 174.900 0.018 0.000 1.032 80 G CA -0.313 44.797 45.100 0.016 0.000 1.278 80 G HN 0.758 nan 8.290 nan 0.000 0.537 81 R N 2.118 122.631 120.500 0.021 0.000 2.640 81 R HA 0.141 4.481 4.340 0.000 0.000 0.240 81 R C 1.403 177.716 176.300 0.023 0.000 1.519 81 R CA -0.758 55.355 56.100 0.021 0.000 1.570 81 R CB 0.049 30.363 30.300 0.023 0.000 1.446 81 R HN 0.440 nan 8.270 nan 0.000 0.738 82 M N 0.730 120.341 119.600 0.019 0.000 2.476 82 M HA -0.107 4.373 4.480 0.000 0.000 0.262 82 M C 1.619 177.928 176.300 0.016 0.000 1.079 82 M CA 1.389 56.700 55.300 0.019 0.000 1.104 82 M CB -0.524 32.083 32.600 0.012 0.000 1.409 82 M HN 0.301 nan 8.290 nan 0.000 0.467 83 D N 0.748 121.156 120.400 0.013 0.000 2.309 83 D HA -0.161 4.479 4.640 0.000 0.000 0.212 83 D C 1.722 178.031 176.300 0.015 0.000 0.968 83 D CA 1.027 55.033 54.000 0.010 0.000 0.882 83 D CB -0.361 40.444 40.800 0.008 0.000 0.918 83 D HN 0.389 nan 8.370 nan 0.000 0.503 84 L N -0.074 121.163 121.223 0.023 0.000 2.253 84 L HA 0.013 4.353 4.340 0.000 0.000 0.205 84 L C 2.817 179.718 176.870 0.052 0.000 1.078 84 L CA 0.084 54.944 54.840 0.033 0.000 0.805 84 L CB -0.279 41.799 42.059 0.031 0.000 0.963 84 L HN -0.146 nan 8.230 nan 0.000 0.459 85 V N 0.671 120.615 119.914 0.050 0.000 2.317 85 V HA -0.285 3.835 4.120 0.000 0.000 0.251 85 V C 2.589 178.710 176.094 0.045 0.000 1.065 85 V CA 1.927 64.267 62.300 0.067 0.000 1.049 85 V CB -0.542 31.306 31.823 0.043 0.000 0.651 85 V HN 0.498 nan 8.190 nan 0.000 0.450 86 E N -0.244 119.962 120.200 0.010 0.000 2.152 86 E HA -0.165 4.185 4.350 0.000 0.000 0.192 86 E C 2.165 178.748 176.600 -0.028 0.000 0.983 86 E CA 0.653 57.037 56.400 -0.027 0.000 0.818 86 E CB -0.352 29.333 29.700 -0.024 0.000 0.758 86 E HN 0.491 nan 8.360 nan 0.000 0.467 87 K N 0.763 121.172 120.400 0.014 0.000 2.103 87 K HA -0.158 4.162 4.320 0.000 0.000 0.207 87 K C 2.057 178.694 176.600 0.061 0.000 1.048 87 K CA 1.058 57.361 56.287 0.026 0.000 0.930 87 K CB -0.704 31.820 32.500 0.040 0.000 0.716 87 K HN 0.286 nan 8.250 nan 0.000 0.444 88 Y N 1.002 121.278 120.300 -0.041 0.000 2.163 88 Y HA 0.043 4.593 4.550 -0.000 0.000 0.288 88 Y C 2.088 177.943 175.900 -0.074 0.000 1.112 88 Y CA 0.638 58.709 58.100 -0.049 0.000 1.104 88 Y CB -0.829 37.610 38.460 -0.036 0.000 1.016 88 Y HN -0.101 nan 8.280 nan 0.000 0.497 89 L N 0.133 121.054 121.223 -0.503 0.000 2.085 89 L HA -0.313 4.027 4.340 0.000 0.000 0.218 89 L C 2.264 178.880 176.870 -0.424 0.000 1.080 89 L CA 1.899 56.393 54.840 -0.576 0.000 0.776 89 L CB -0.556 41.344 42.059 -0.265 0.000 0.891 89 L HN 0.375 nan 8.230 nan 0.000 0.437 90 I N -0.853 119.555 120.570 -0.269 0.000 2.353 90 I HA -0.243 3.927 4.170 0.000 0.000 0.248 90 I C 2.576 178.524 176.117 -0.283 0.000 1.119 90 I CA 1.118 62.286 61.300 -0.220 0.000 1.417 90 I CB -1.134 36.786 38.000 -0.132 0.000 1.078 90 I HN 0.324 nan 8.210 nan 0.000 0.421 91 R N 0.328 120.660 120.500 -0.279 0.000 2.139 91 R HA -0.194 4.146 4.340 0.000 0.000 0.243 91 R C 2.415 178.251 176.300 -0.772 0.000 1.145 91 R CA 1.387 57.286 56.100 -0.334 0.000 0.976 91 R CB -0.128 30.095 30.300 -0.129 0.000 0.866 91 R HN 0.307 nan 8.270 nan 0.000 0.449 92 R N 0.431 120.511 120.500 -0.700 0.000 2.070 92 R HA -0.137 4.203 4.340 0.000 0.000 0.227 92 R C 2.291 178.256 176.300 -0.558 0.000 1.147 92 R CA 1.723 57.370 56.100 -0.755 0.000 0.924 92 R CB -0.180 29.810 30.300 -0.517 0.000 0.827 92 R HN 0.250 nan 8.270 nan 0.000 0.431 93 Q N 0.255 119.852 119.800 -0.338 0.000 2.084 93 Q HA -0.285 4.055 4.340 0.000 0.000 0.215 93 Q C 1.768 177.679 176.000 -0.148 0.000 1.020 93 Q CA 2.178 57.865 55.803 -0.192 0.000 0.887 93 Q CB -0.488 28.158 28.738 -0.153 0.000 0.975 93 Q HN 0.408 nan 8.270 nan 0.000 0.413 94 N N -0.347 118.241 118.700 -0.187 0.000 2.247 94 N HA -0.183 4.556 4.740 0.000 0.000 0.189 94 N C 1.532 177.075 175.510 0.056 0.000 1.009 94 N CA 1.193 54.195 53.050 -0.079 0.000 0.872 94 N CB -0.379 38.058 38.487 -0.083 0.000 0.980 94 N HN 0.362 nan 8.380 nan 0.000 0.436 95 Y N 1.445 121.733 120.300 -0.019 0.000 2.165 95 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 95 Y C 2.402 178.296 175.900 -0.010 0.000 1.155 95 Y CA 0.435 58.529 58.100 -0.010 0.000 1.164 95 Y CB -0.982 37.474 38.460 -0.006 0.000 0.978 95 Y HN 0.232 nan 8.280 nan 0.000 0.513 96 E N -0.039 120.248 120.200 0.144 0.000 2.339 96 E HA -0.195 4.155 4.350 0.000 0.000 0.201 96 E C 1.699 178.331 176.600 0.055 0.000 1.015 96 E CA 1.432 57.876 56.400 0.074 0.000 0.841 96 E CB 0.093 29.813 29.700 0.033 0.000 0.754 96 E HN 0.519 nan 8.360 nan 0.000 0.508 97 S N -0.266 115.471 115.700 0.062 0.000 2.468 97 S HA 0.036 4.506 4.470 0.000 0.000 0.226 97 S C 0.887 175.516 174.600 0.049 0.000 1.051 97 S CA -0.142 58.084 58.200 0.043 0.000 0.943 97 S CB 0.107 63.326 63.200 0.031 0.000 0.810 97 S HN 0.081 nan 8.310 nan 0.000 0.509 98 L N 3.969 125.237 121.223 0.076 0.000 2.679 98 L HA 0.239 4.579 4.340 0.000 0.000 0.241 98 L C 0.664 177.552 176.870 0.030 0.000 1.441 98 L CA -0.025 54.848 54.840 0.055 0.000 1.181 98 L CB -1.352 40.750 42.059 0.072 0.000 1.451 98 L HN 0.309 nan 8.230 nan 0.000 0.446 99 S N -0.968 114.746 115.700 0.024 0.000 2.751 99 S HA 0.800 5.270 4.470 0.000 0.000 0.310 99 S C -0.059 174.546 174.600 0.008 0.000 1.128 99 S CA -0.992 57.217 58.200 0.014 0.000 0.931 99 S CB 2.157 65.367 63.200 0.018 0.000 1.177 99 S HN 0.282 nan 8.310 nan 0.000 0.530 100 K N 0.255 120.658 120.400 0.005 0.000 3.302 100 K HA 0.543 4.863 4.320 0.000 0.000 0.186 100 K C -0.360 176.242 176.600 0.002 0.000 1.232 100 K CA -0.024 56.264 56.287 0.003 0.000 0.756 100 K CB 0.878 33.378 32.500 0.000 0.000 1.076 100 K HN 0.988 nan 8.250 nan 0.000 0.544 101 R N 0.000 120.502 120.500 0.004 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535