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 2xuy_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSK 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 0.000 177.300 177.300 0.001 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 K N 1.674 122.071 120.400 -0.004 0.000 2.484 3 K HA 0.161 4.481 4.320 -0.000 0.000 0.280 3 K C 0.477 177.095 176.600 0.031 0.000 1.013 3 K CA -0.250 56.035 56.287 -0.004 0.000 1.029 3 K CB 0.833 33.320 32.500 -0.022 0.000 0.902 3 K HN 0.242 nan 8.250 nan 0.000 0.481 4 K N 1.833 122.274 120.400 0.069 0.000 2.436 4 K HA 0.027 4.347 4.320 -0.000 0.000 0.275 4 K C -0.938 175.729 176.600 0.113 0.000 0.999 4 K CA 0.104 56.451 56.287 0.100 0.000 0.980 4 K CB 0.651 33.240 32.500 0.149 0.000 0.919 4 K HN 0.297 nan 8.250 nan 0.000 0.484 5 V N 6.863 126.795 119.914 0.030 0.000 2.340 5 V HA 0.283 4.403 4.120 -0.000 0.000 0.277 5 V C -0.352 175.697 176.094 -0.075 0.000 1.017 5 V CA -0.754 61.542 62.300 -0.006 0.000 0.820 5 V CB 0.267 32.091 31.823 0.001 0.000 1.028 5 V HN 0.597 nan 8.190 nan 0.000 0.436 6 L N 2.965 124.087 121.223 -0.169 0.000 2.400 6 L HA 0.904 5.244 4.340 -0.000 0.000 0.264 6 L C 0.387 177.156 176.870 -0.169 0.000 1.061 6 L CA -0.466 54.243 54.840 -0.219 0.000 0.799 6 L CB 1.813 43.624 42.059 -0.413 0.000 1.240 6 L HN 0.643 nan 8.230 nan 0.000 0.461 7 T N -1.419 113.054 114.554 -0.135 0.000 3.109 7 T HA 0.718 5.068 4.350 -0.000 0.000 0.311 7 T C -0.551 174.104 174.700 -0.075 0.000 1.011 7 T CA -0.174 61.871 62.100 -0.091 0.000 1.026 7 T CB 1.545 70.381 68.868 -0.054 0.000 1.047 7 T HN 0.970 nan 8.240 nan 0.000 0.448 8 G N 1.719 110.477 108.800 -0.070 0.000 2.846 8 G HA2 0.756 4.716 3.960 -0.000 0.000 0.299 8 G HA3 0.756 4.716 3.960 -0.000 0.000 0.299 8 G C -0.900 173.973 174.900 -0.045 0.000 1.242 8 G CA -0.138 44.930 45.100 -0.053 0.000 0.800 8 G HN 1.569 nan 8.290 nan 0.000 0.538 9 V N -1.231 118.654 119.914 -0.050 0.000 2.715 9 V HA 0.758 4.878 4.120 -0.000 0.000 0.310 9 V C 0.107 176.168 176.094 -0.056 0.000 1.054 9 V CA -1.105 61.170 62.300 -0.042 0.000 0.928 9 V CB 1.396 33.199 31.823 -0.034 0.000 1.007 9 V HN 0.614 nan 8.190 nan 0.000 0.437 10 V N 4.021 123.918 119.914 -0.028 0.000 2.470 10 V HA 0.221 4.341 4.120 -0.000 0.000 0.276 10 V C 1.112 177.190 176.094 -0.027 0.000 1.040 10 V CA 0.462 62.749 62.300 -0.022 0.000 1.008 10 V CB 0.932 32.766 31.823 0.018 0.000 0.990 10 V HN 0.982 nan 8.190 nan 0.000 0.477 11 V N 1.151 121.032 119.914 -0.054 0.000 3.556 11 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 11 V C 0.552 176.659 176.094 0.021 0.000 1.422 11 V CA 0.512 62.782 62.300 -0.050 0.000 1.038 11 V CB 0.421 32.097 31.823 -0.245 0.000 0.850 11 V HN 0.721 nan 8.190 nan 0.000 0.437 12 S N 0.949 116.660 115.700 0.018 0.000 2.651 12 S HA 0.651 5.121 4.470 -0.000 0.000 0.279 12 S C -0.964 173.662 174.600 0.042 0.000 1.148 12 S CA 0.348 58.574 58.200 0.044 0.000 0.837 12 S CB 2.248 65.478 63.200 0.049 0.000 1.138 12 S HN 0.717 nan 8.310 nan 0.000 0.478 13 D N 0.460 120.889 120.400 0.048 0.000 3.220 13 D HA -0.006 4.634 4.640 -0.000 0.000 0.445 13 D C 0.282 176.611 176.300 0.048 0.000 0.966 13 D CA -0.176 53.855 54.000 0.051 0.000 0.984 13 D CB -0.989 39.844 40.800 0.054 0.000 1.740 13 D HN 0.458 nan 8.370 nan 0.000 0.291 14 K N 0.314 120.742 120.400 0.046 0.000 2.148 14 K HA 0.130 4.450 4.320 -0.000 0.000 0.204 14 K C 1.310 177.935 176.600 0.041 0.000 1.050 14 K CA 0.780 57.091 56.287 0.041 0.000 0.942 14 K CB 0.050 32.574 32.500 0.041 0.000 0.724 14 K HN 0.243 nan 8.250 nan 0.000 0.446 15 M N 0.996 120.624 119.600 0.046 0.000 2.167 15 M HA 0.002 4.482 4.480 -0.000 0.000 0.300 15 M C 0.037 176.369 176.300 0.052 0.000 1.171 15 M CA 0.511 55.840 55.300 0.048 0.000 1.171 15 M CB 0.456 33.088 32.600 0.053 0.000 1.396 15 M HN -0.001 nan 8.290 nan 0.000 0.466 16 Q N 1.026 120.858 119.800 0.055 0.000 2.322 16 Q HA 0.210 4.550 4.340 -0.000 0.000 0.256 16 Q C -0.362 175.687 176.000 0.081 0.000 0.960 16 Q CA -0.234 55.604 55.803 0.058 0.000 0.934 16 Q CB 0.891 29.659 28.738 0.050 0.000 1.200 16 Q HN 0.531 nan 8.270 nan 0.000 0.435 17 K N -0.223 120.223 120.400 0.077 0.000 3.426 17 K HA -0.166 4.154 4.320 -0.000 0.000 0.315 17 K C -0.570 176.111 176.600 0.134 0.000 1.293 17 K CA 1.126 57.466 56.287 0.088 0.000 0.955 17 K CB -1.407 31.179 32.500 0.143 0.000 1.238 17 K HN 0.589 nan 8.250 nan 0.000 0.441 18 T N 0.396 115.019 114.554 0.114 0.000 2.876 18 T HA 0.612 4.962 4.350 -0.000 0.000 0.289 18 T C -0.421 174.326 174.700 0.079 0.000 1.014 18 T CA -0.549 61.621 62.100 0.116 0.000 0.986 18 T CB 2.574 71.508 68.868 0.111 0.000 1.021 18 T HN 0.159 nan 8.240 nan 0.000 0.458 19 V N -0.549 119.405 119.914 0.067 0.000 2.808 19 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 19 V C -0.424 175.689 176.094 0.032 0.000 1.099 19 V CA -0.926 61.402 62.300 0.047 0.000 0.920 19 V CB 1.741 33.589 31.823 0.042 0.000 1.014 19 V HN 0.848 nan 8.190 nan 0.000 0.425 20 T N 3.765 118.333 114.554 0.022 0.000 2.728 20 T HA 0.587 4.937 4.350 -0.000 0.000 0.296 20 T C -0.078 174.607 174.700 -0.025 0.000 0.940 20 T CA -0.262 61.842 62.100 0.007 0.000 1.013 20 T CB 1.118 69.987 68.868 0.001 0.000 0.912 20 T HN 0.713 nan 8.240 nan 0.000 0.484 21 V N 4.940 124.842 119.914 -0.020 0.000 2.394 21 V HA 0.404 4.524 4.120 -0.000 0.000 0.282 21 V C -0.099 175.965 176.094 -0.049 0.000 1.031 21 V CA -0.964 61.309 62.300 -0.045 0.000 0.881 21 V CB 1.409 33.197 31.823 -0.059 0.000 0.982 21 V HN 0.643 nan 8.190 nan 0.000 0.451 22 L N 7.155 128.318 121.223 -0.100 0.000 2.289 22 L HA 0.717 5.057 4.340 -0.000 0.000 0.285 22 L C -0.374 176.462 176.870 -0.057 0.000 1.049 22 L CA 0.202 54.972 54.840 -0.116 0.000 0.804 22 L CB 1.570 43.479 42.059 -0.250 0.000 1.195 22 L HN 0.493 nan 8.230 nan 0.000 0.428 23 V N 3.966 123.873 119.914 -0.011 0.000 2.638 23 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 23 V C -0.025 176.082 176.094 0.021 0.000 1.052 23 V CA -0.877 61.424 62.300 0.002 0.000 0.885 23 V CB 1.354 33.185 31.823 0.014 0.000 0.999 23 V HN 0.829 nan 8.190 nan 0.000 0.424 24 E N 3.323 123.532 120.200 0.014 0.000 3.466 24 E HA 0.847 5.197 4.350 -0.000 0.000 0.265 24 E C -0.395 176.232 176.600 0.046 0.000 1.291 24 E CA -0.992 55.424 56.400 0.027 0.000 1.226 24 E CB 0.863 30.571 29.700 0.013 0.000 1.404 24 E HN 0.794 nan 8.360 nan 0.000 0.697 25 R N -0.712 119.821 120.500 0.054 0.000 3.681 25 R HA 0.195 4.535 4.340 -0.000 0.000 0.252 25 R C -1.859 174.492 176.300 0.085 0.000 1.000 25 R CA -0.585 55.569 56.100 0.091 0.000 1.056 25 R CB 0.338 30.722 30.300 0.141 0.000 1.243 25 R HN 0.395 nan 8.270 nan 0.000 0.549 26 Q N 2.150 122.003 119.800 0.089 0.000 2.387 26 Q HA 0.830 5.170 4.340 -0.000 0.000 0.273 26 Q C -1.117 174.974 176.000 0.151 0.000 1.089 26 Q CA -1.005 54.795 55.803 -0.006 0.000 0.824 26 Q CB 2.545 31.275 28.738 -0.013 0.000 1.367 26 Q HN 0.590 nan 8.270 nan 0.000 0.443 27 F N -2.757 117.208 119.950 0.024 0.000 2.744 27 F HA 0.600 5.127 4.527 -0.000 0.000 0.311 27 F C -3.228 172.595 175.800 0.039 0.000 1.144 27 F CA -2.855 55.158 58.000 0.022 0.000 0.938 27 F CB 0.282 39.286 39.000 0.008 0.000 1.292 27 F HN 0.219 nan 8.300 nan 0.000 0.444 28 P HA 0.125 nan 4.420 nan 0.000 0.276 28 P C -0.705 176.816 177.300 0.369 0.000 1.235 28 P CA 0.196 63.442 63.100 0.245 0.000 0.772 28 P CB 0.304 32.107 31.700 0.172 0.000 0.871 29 H N 6.977 126.169 119.070 0.203 0.000 2.928 29 H HA 0.011 4.567 4.556 -0.000 0.000 0.338 29 H C -1.154 174.271 175.328 0.161 0.000 1.047 29 H CA -1.319 54.872 56.048 0.238 0.000 1.435 29 H CB 0.637 30.520 29.762 0.201 0.000 1.428 29 H HN 0.341 nan 8.280 nan 0.000 0.590 30 P HA -0.186 nan 4.420 nan 0.000 0.218 30 P C 1.189 178.582 177.300 0.156 0.000 1.146 30 P CA 0.968 64.129 63.100 0.101 0.000 0.813 30 P CB 0.511 32.183 31.700 -0.045 0.000 0.778 31 L N -3.615 117.827 121.223 0.365 0.000 2.766 31 L HA 0.300 4.640 4.340 -0.000 0.000 0.241 31 L C 1.594 178.212 176.870 -0.420 0.000 1.080 31 L CA 0.865 55.648 54.840 -0.094 0.000 0.909 31 L CB -0.443 41.458 42.059 -0.263 0.000 1.277 31 L HN -0.299 nan 8.230 nan 0.000 0.510 32 Y N -0.342 119.951 120.300 -0.013 0.000 2.444 32 Y HA 0.544 5.094 4.550 -0.000 0.000 0.249 32 Y C 1.969 177.869 175.900 0.001 0.000 1.134 32 Y CA 0.019 58.052 58.100 -0.111 0.000 1.261 32 Y CB 0.415 38.669 38.460 -0.342 0.000 1.143 32 Y HN 0.186 nan 8.280 nan 0.000 0.523 33 G N 0.574 109.502 108.800 0.213 0.000 2.507 33 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.240 33 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.240 33 G C 0.717 175.711 174.900 0.157 0.000 1.119 33 G CA 0.472 45.674 45.100 0.171 0.000 0.664 33 G HN 0.352 nan 8.290 nan 0.000 0.516 34 K N 1.117 121.602 120.400 0.142 0.000 2.586 34 K HA 0.239 4.559 4.320 -0.000 0.000 0.280 34 K C 0.800 177.444 176.600 0.073 0.000 0.972 34 K CA 0.464 56.800 56.287 0.082 0.000 1.040 34 K CB 0.348 32.880 32.500 0.053 0.000 0.870 34 K HN 0.636 nan 8.250 nan 0.000 0.497 35 V N 6.088 126.016 119.914 0.024 0.000 2.338 35 V HA 0.213 4.333 4.120 -0.000 0.000 0.255 35 V C 0.402 176.441 176.094 -0.091 0.000 1.082 35 V CA -0.606 61.684 62.300 -0.017 0.000 0.951 35 V CB -1.078 30.742 31.823 -0.006 0.000 1.102 35 V HN 0.597 nan 8.190 nan 0.000 0.489 36 I N 1.045 121.487 120.570 -0.212 0.000 2.488 36 I HA 0.658 4.828 4.170 -0.000 0.000 0.299 36 I C 0.074 175.944 176.117 -0.412 0.000 0.984 36 I CA -0.640 60.488 61.300 -0.287 0.000 1.250 36 I CB 1.133 38.961 38.000 -0.288 0.000 1.389 36 I HN 0.335 nan 8.210 nan 0.000 0.488 37 K N 3.606 123.864 120.400 -0.236 0.000 2.123 37 K HA 0.729 5.049 4.320 -0.000 0.000 0.248 37 K C -0.824 175.699 176.600 -0.130 0.000 0.969 37 K CA -1.054 55.130 56.287 -0.172 0.000 0.882 37 K CB 1.688 34.141 32.500 -0.078 0.000 1.080 37 K HN 0.649 nan 8.250 nan 0.000 0.441 38 R N 0.147 120.614 120.500 -0.054 0.000 2.725 38 R HA 0.153 4.493 4.340 -0.000 0.000 0.254 38 R C -1.883 174.448 176.300 0.051 0.000 1.076 38 R CA -0.275 55.835 56.100 0.016 0.000 0.940 38 R CB 1.391 31.718 30.300 0.045 0.000 1.260 38 R HN 0.818 nan 8.270 nan 0.000 0.466 39 S N 2.054 117.787 115.700 0.055 0.000 2.595 39 S HA 0.722 5.192 4.470 -0.000 0.000 0.281 39 S C -1.271 173.346 174.600 0.029 0.000 1.117 39 S CA -1.002 57.226 58.200 0.045 0.000 0.873 39 S CB 2.423 65.644 63.200 0.035 0.000 1.108 39 S HN 0.555 nan 8.310 nan 0.000 0.477 40 K N 0.497 120.902 120.400 0.008 0.000 2.464 40 K HA 0.473 4.793 4.320 -0.000 0.000 0.253 40 K C -1.638 174.900 176.600 -0.103 0.000 0.933 40 K CA -0.624 55.616 56.287 -0.080 0.000 0.801 40 K CB 1.601 34.032 32.500 -0.116 0.000 1.271 40 K HN 0.706 nan 8.250 nan 0.000 0.430 41 K N 2.957 123.230 120.400 -0.211 0.000 2.235 41 K HA 0.307 4.627 4.320 -0.000 0.000 0.266 41 K C -1.365 175.098 176.600 -0.228 0.000 0.980 41 K CA -0.651 55.547 56.287 -0.147 0.000 0.849 41 K CB 1.095 33.527 32.500 -0.113 0.000 1.098 41 K HN 0.364 nan 8.250 nan 0.000 0.445 42 Y N 1.558 121.793 120.300 -0.107 0.000 2.468 42 Y HA 0.340 4.890 4.550 0.000 0.000 0.342 42 Y C 0.005 175.883 175.900 -0.035 0.000 1.021 42 Y CA -1.043 57.005 58.100 -0.086 0.000 1.079 42 Y CB 1.367 39.679 38.460 -0.247 0.000 1.226 42 Y HN 0.244 nan 8.280 nan 0.000 0.460 43 L N 3.589 124.920 121.223 0.181 0.000 2.268 43 L HA 0.615 4.955 4.340 -0.000 0.000 0.289 43 L C 0.075 177.039 176.870 0.157 0.000 1.064 43 L CA -0.601 54.315 54.840 0.128 0.000 0.824 43 L CB 0.292 42.409 42.059 0.098 0.000 1.202 43 L HN 0.706 nan 8.230 nan 0.000 0.433 44 A N 2.416 125.305 122.820 0.115 0.000 2.295 44 A HA 0.488 4.808 4.320 -0.000 0.000 0.318 44 A C -0.867 176.802 177.584 0.142 0.000 1.134 44 A CA -0.479 51.629 52.037 0.120 0.000 0.827 44 A CB 0.736 19.755 19.000 0.032 0.000 1.136 44 A HN 0.700 nan 8.150 nan 0.000 0.493 45 H N 0.500 119.583 119.070 0.022 0.000 2.502 45 H HA 0.529 5.085 4.556 -0.000 0.000 0.327 45 H C -1.365 173.961 175.328 -0.003 0.000 1.099 45 H CA -0.187 55.871 56.048 0.017 0.000 1.323 45 H CB 1.151 30.927 29.762 0.022 0.000 1.450 45 H HN 0.561 nan 8.280 nan 0.000 0.502 46 D N 6.705 126.973 120.400 -0.219 0.000 2.330 46 D HA 0.163 4.803 4.640 -0.000 0.000 0.249 46 D C -2.173 173.962 176.300 -0.276 0.000 1.306 46 D CA -1.993 51.902 54.000 -0.175 0.000 0.956 46 D CB 1.525 42.354 40.800 0.048 0.000 1.261 46 D HN 0.334 nan 8.370 nan 0.000 0.544 47 P HA -0.110 nan 4.420 nan 0.000 0.217 47 P C 0.061 177.317 177.300 -0.073 0.000 1.150 47 P CA 0.969 63.915 63.100 -0.258 0.000 0.832 47 P CB 0.407 31.975 31.700 -0.220 0.000 0.787 48 E N 0.473 120.650 120.200 -0.039 0.000 2.349 48 E HA 0.083 4.433 4.350 -0.000 0.000 0.201 48 E C 0.241 176.841 176.600 0.000 0.000 1.087 48 E CA -0.339 56.054 56.400 -0.012 0.000 1.128 48 E CB -0.958 28.734 29.700 -0.013 0.000 1.188 48 E HN 0.137 nan 8.360 nan 0.000 0.445 49 E N 1.437 121.646 120.200 0.015 0.000 1.975 49 E HA -0.285 4.065 4.350 -0.000 0.000 0.192 49 E C 0.414 177.029 176.600 0.024 0.000 1.338 49 E CA 0.932 57.355 56.400 0.038 0.000 0.680 49 E CB -0.726 28.992 29.700 0.030 0.000 1.049 49 E HN 0.591 nan 8.360 nan 0.000 0.315 50 K N -0.875 119.529 120.400 0.006 0.000 2.446 50 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 50 K C -0.348 176.099 176.600 -0.256 0.000 1.027 50 K CA -0.040 56.174 56.287 -0.121 0.000 1.166 50 K CB 0.354 32.734 32.500 -0.200 0.000 0.869 50 K HN -0.010 nan 8.250 nan 0.000 0.504 51 Y N 2.269 122.562 120.300 -0.013 0.000 2.328 51 Y HA 0.264 4.814 4.550 -0.000 0.000 0.333 51 Y C -0.066 175.833 175.900 -0.003 0.000 0.958 51 Y CA -1.079 57.016 58.100 -0.008 0.000 1.167 51 Y CB 1.298 39.753 38.460 -0.009 0.000 1.151 51 Y HN 0.009 nan 8.280 nan 0.000 0.470 52 K N 2.729 123.202 120.400 0.122 0.000 2.450 52 K HA 0.506 4.826 4.320 -0.000 0.000 0.248 52 K C -1.110 175.532 176.600 0.071 0.000 1.056 52 K CA -0.936 55.394 56.287 0.072 0.000 0.974 52 K CB 0.730 33.250 32.500 0.032 0.000 1.334 52 K HN 0.725 nan 8.250 nan 0.000 0.516 53 L N 0.360 121.612 121.223 0.049 0.000 2.331 53 L HA 0.350 4.690 4.340 -0.000 0.000 0.278 53 L C 0.432 177.323 176.870 0.034 0.000 1.106 53 L CA 1.228 56.093 54.840 0.041 0.000 0.824 53 L CB 0.314 42.397 42.059 0.039 0.000 1.142 53 L HN 1.016 nan 8.230 nan 0.000 0.443 54 G N 2.807 111.623 108.800 0.028 0.000 2.164 54 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.212 54 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.212 54 G C -0.680 174.235 174.900 0.025 0.000 1.031 54 G CA -0.075 45.039 45.100 0.023 0.000 0.730 54 G HN 0.700 nan 8.290 nan 0.000 0.501 55 D N -0.400 120.020 120.400 0.034 0.000 2.593 55 D HA 0.494 5.134 4.640 -0.000 0.000 0.251 55 D C 0.238 176.561 176.300 0.039 0.000 1.140 55 D CA -0.446 53.583 54.000 0.049 0.000 0.855 55 D CB 2.138 42.994 40.800 0.094 0.000 1.267 55 D HN 0.213 nan 8.370 nan 0.000 0.532 56 V N 2.694 122.626 119.914 0.030 0.000 2.405 56 V HA 0.361 4.481 4.120 -0.000 0.000 0.264 56 V C 0.845 176.953 176.094 0.024 0.000 1.048 56 V CA -0.442 61.867 62.300 0.014 0.000 0.966 56 V CB 0.145 31.972 31.823 0.007 0.000 1.015 56 V HN 0.457 nan 8.190 nan 0.000 0.477 57 V N 1.973 121.887 119.914 0.001 0.000 3.417 57 V HA 0.745 4.865 4.120 -0.000 0.000 0.297 57 V C -0.425 175.643 176.094 -0.044 0.000 1.271 57 V CA -0.820 61.472 62.300 -0.013 0.000 1.012 57 V CB 2.144 33.929 31.823 -0.064 0.000 1.241 57 V HN 0.722 nan 8.190 nan 0.000 0.477 58 E N 0.576 120.736 120.200 -0.067 0.000 2.241 58 E HA 0.496 4.846 4.350 -0.000 0.000 0.263 58 E C -1.713 174.827 176.600 -0.100 0.000 0.882 58 E CA -0.660 55.696 56.400 -0.074 0.000 0.769 58 E CB 2.318 31.994 29.700 -0.039 0.000 1.185 58 E HN 0.465 nan 8.360 nan 0.000 0.415 59 I N 3.089 123.581 120.570 -0.130 0.000 2.428 59 I HA 0.436 4.606 4.170 -0.000 0.000 0.296 59 I C 0.175 176.291 176.117 -0.003 0.000 0.985 59 I CA -0.946 60.283 61.300 -0.119 0.000 1.260 59 I CB 1.171 38.974 38.000 -0.329 0.000 1.389 59 I HN 0.566 nan 8.210 nan 0.000 0.484 60 I N 4.208 124.892 120.570 0.190 0.000 2.608 60 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 60 I C 0.176 176.531 176.117 0.397 0.000 1.049 60 I CA -0.697 60.755 61.300 0.254 0.000 1.063 60 I CB 1.631 39.686 38.000 0.091 0.000 1.248 60 I HN 0.632 nan 8.210 nan 0.000 0.424 61 E N 4.383 124.689 120.200 0.175 0.000 2.452 61 E HA 0.187 4.537 4.350 -0.000 0.000 0.261 61 E C -1.080 175.347 176.600 -0.288 0.000 0.987 61 E CA 0.445 56.591 56.400 -0.424 0.000 0.926 61 E CB 0.629 30.213 29.700 -0.195 0.000 0.934 61 E HN 0.650 nan 8.360 nan 0.000 0.452 62 S N 2.759 118.224 115.700 -0.390 0.000 2.776 62 S HA 0.383 4.853 4.470 -0.000 0.000 0.292 62 S C -1.085 173.400 174.600 -0.192 0.000 1.187 62 S CA -0.929 57.148 58.200 -0.204 0.000 0.834 62 S CB 1.313 64.437 63.200 -0.126 0.000 1.199 62 S HN 0.538 nan 8.310 nan 0.000 0.514 63 R N 1.317 121.747 120.500 -0.116 0.000 2.441 63 R HA 0.350 4.690 4.340 -0.000 0.000 0.284 63 R C -2.803 173.437 176.300 -0.100 0.000 1.070 63 R CA -1.733 54.309 56.100 -0.097 0.000 1.047 63 R CB 0.133 30.395 30.300 -0.062 0.000 1.016 63 R HN 0.274 nan 8.270 nan 0.000 0.477 64 P HA -0.026 nan 4.420 nan 0.000 0.258 64 P C 0.165 177.412 177.300 -0.088 0.000 1.187 64 P CA 0.556 63.606 63.100 -0.085 0.000 0.767 64 P CB 0.254 31.915 31.700 -0.066 0.000 0.770 65 I N 1.139 121.641 120.570 -0.112 0.000 2.731 65 I HA -0.017 4.153 4.170 -0.000 0.000 0.260 65 I C 1.035 177.069 176.117 -0.138 0.000 1.138 65 I CA 0.853 62.047 61.300 -0.178 0.000 1.461 65 I CB 0.121 37.926 38.000 -0.324 0.000 1.128 65 I HN 0.436 nan 8.210 nan 0.000 0.438 66 S N -0.496 115.149 115.700 -0.092 0.000 2.643 66 S HA 0.227 4.697 4.470 -0.000 0.000 0.266 66 S C -0.747 173.836 174.600 -0.028 0.000 1.130 66 S CA -1.072 57.095 58.200 -0.056 0.000 0.817 66 S CB 1.404 64.572 63.200 -0.053 0.000 1.107 66 S HN 0.089 nan 8.310 nan 0.000 0.471 67 K N 0.579 120.970 120.400 -0.014 0.000 2.440 67 K HA 0.164 4.484 4.320 -0.000 0.000 0.270 67 K C 0.843 177.451 176.600 0.012 0.000 0.980 67 K CA 0.704 56.990 56.287 -0.001 0.000 0.953 67 K CB 0.103 32.603 32.500 0.001 0.000 0.925 67 K HN 0.759 nan 8.250 nan 0.000 0.497 68 R N 0.202 120.717 120.500 0.026 0.000 1.732 68 R HA -0.259 4.081 4.340 -0.000 0.000 0.091 68 R C -0.321 176.030 176.300 0.084 0.000 0.933 68 R CA 2.231 58.361 56.100 0.050 0.000 1.938 68 R CB -1.517 28.806 30.300 0.039 0.000 0.530 68 R HN 0.657 nan 8.270 nan 0.000 0.704 69 K N 1.815 122.248 120.400 0.056 0.000 2.379 69 K HA 0.169 4.489 4.320 -0.000 0.000 0.284 69 K C 0.770 177.394 176.600 0.039 0.000 1.044 69 K CA 0.366 56.694 56.287 0.067 0.000 0.974 69 K CB 0.709 33.213 32.500 0.007 0.000 0.962 69 K HN 0.130 nan 8.250 nan 0.000 0.474 70 R N 1.478 122.027 120.500 0.081 0.000 2.540 70 R HA 0.209 4.549 4.340 -0.000 0.000 0.273 70 R C -1.120 175.035 176.300 -0.241 0.000 0.937 70 R CA -0.017 56.025 56.100 -0.098 0.000 1.127 70 R CB 0.559 30.783 30.300 -0.127 0.000 1.745 70 R HN 0.421 nan 8.270 nan 0.000 0.485 71 F N 0.640 120.600 119.950 0.017 0.000 2.520 71 F HA 0.572 5.099 4.527 -0.000 0.000 0.322 71 F C 0.410 176.214 175.800 0.006 0.000 1.103 71 F CA -0.794 57.201 58.000 -0.008 0.000 0.926 71 F CB 1.586 40.557 39.000 -0.048 0.000 1.154 71 F HN -0.431 nan 8.300 nan 0.000 0.453 72 R N 1.097 121.696 120.500 0.165 0.000 2.598 72 R HA 0.622 4.962 4.340 -0.000 0.000 0.279 72 R C -1.138 175.175 176.300 0.022 0.000 0.984 72 R CA -1.160 55.000 56.100 0.100 0.000 0.999 72 R CB 1.781 32.129 30.300 0.081 0.000 1.114 72 R HN 0.356 nan 8.270 nan 0.000 0.493 73 V N 4.480 124.347 119.914 -0.079 0.000 2.390 73 V HA -0.071 4.048 4.120 -0.000 0.000 0.260 73 V C 1.709 177.713 176.094 -0.151 0.000 1.043 73 V CA 0.273 62.430 62.300 -0.239 0.000 1.047 73 V CB 0.358 31.801 31.823 -0.633 0.000 1.066 73 V HN 0.700 nan 8.190 nan 0.000 0.481 74 L N 5.816 126.989 121.223 -0.084 0.000 1.976 74 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 74 L C 1.253 178.130 176.870 0.011 0.000 1.071 74 L CA 2.060 56.888 54.840 -0.020 0.000 0.746 74 L CB -0.074 41.979 42.059 -0.010 0.000 0.890 74 L HN 0.869 nan 8.230 nan 0.000 0.432 75 R N -2.046 118.463 120.500 0.015 0.000 2.789 75 R HA 0.338 4.678 4.340 -0.000 0.000 0.279 75 R C -1.596 174.777 176.300 0.121 0.000 1.010 75 R CA -0.916 55.248 56.100 0.106 0.000 0.855 75 R CB 0.781 31.128 30.300 0.079 0.000 1.312 75 R HN -0.074 nan 8.270 nan 0.000 0.479 76 L N 1.577 122.921 121.223 0.201 0.000 2.282 76 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 76 L C 0.082 177.003 176.870 0.085 0.000 1.033 76 L CA -0.157 54.795 54.840 0.186 0.000 0.807 76 L CB 1.843 44.036 42.059 0.222 0.000 1.209 76 L HN 0.682 nan 8.230 nan 0.000 0.423 77 V N 3.354 123.302 119.914 0.057 0.000 2.339 77 V HA 0.134 4.254 4.120 -0.000 0.000 0.234 77 V C 0.587 176.697 176.094 0.028 0.000 1.053 77 V CA 1.053 63.373 62.300 0.032 0.000 1.042 77 V CB -0.396 31.438 31.823 0.018 0.000 0.678 77 V HN 0.915 nan 8.190 nan 0.000 0.475 78 E N -0.202 120.013 120.200 0.026 0.000 2.277 78 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 78 E C -0.895 175.720 176.600 0.024 0.000 0.901 78 E CA -0.477 55.935 56.400 0.019 0.000 0.782 78 E CB 2.028 31.736 29.700 0.013 0.000 1.228 78 E HN 0.173 nan 8.360 nan 0.000 0.424 79 S N 2.171 117.881 115.700 0.017 0.000 2.489 79 S HA 0.654 5.124 4.470 -0.000 0.000 0.291 79 S C -0.079 174.528 174.600 0.012 0.000 1.151 79 S CA 0.467 58.677 58.200 0.016 0.000 1.082 79 S CB 0.613 63.817 63.200 0.006 0.000 1.019 79 S HN 1.289 nan 8.310 nan 0.000 0.492 80 G N 4.248 113.056 108.800 0.014 0.000 3.081 80 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.603 80 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.603 80 G C -0.478 174.428 174.900 0.011 0.000 1.106 80 G CA -0.780 44.327 45.100 0.011 0.000 1.001 80 G HN 0.623 nan 8.290 nan 0.000 0.445 81 R N 2.587 123.095 120.500 0.013 0.000 2.522 81 R HA 0.183 4.523 4.340 -0.000 0.000 0.373 81 R C 1.773 178.082 176.300 0.015 0.000 1.062 81 R CA -0.683 55.424 56.100 0.012 0.000 1.167 81 R CB -0.280 30.025 30.300 0.009 0.000 1.378 81 R HN 0.531 nan 8.270 nan 0.000 0.662 82 M N 0.828 120.438 119.600 0.016 0.000 2.346 82 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 82 M C 1.238 177.551 176.300 0.021 0.000 1.064 82 M CA 1.507 56.819 55.300 0.020 0.000 1.083 82 M CB -0.574 32.037 32.600 0.018 0.000 1.399 82 M HN 0.174 nan 8.290 nan 0.000 0.435 83 D N 0.120 120.529 120.400 0.016 0.000 2.182 83 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 83 D C 1.989 178.301 176.300 0.021 0.000 0.986 83 D CA 1.213 55.222 54.000 0.015 0.000 0.847 83 D CB -0.756 40.050 40.800 0.010 0.000 0.942 83 D HN 0.382 nan 8.370 nan 0.000 0.467 84 L N 0.196 121.433 121.223 0.023 0.000 2.168 84 L HA -0.023 4.317 4.340 -0.000 0.000 0.203 84 L C 2.800 179.705 176.870 0.059 0.000 1.078 84 L CA 0.209 55.068 54.840 0.031 0.000 0.780 84 L CB -0.270 41.797 42.059 0.014 0.000 0.939 84 L HN -0.117 nan 8.230 nan 0.000 0.451 85 V N -0.009 119.938 119.914 0.056 0.000 2.392 85 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 85 V C 2.604 178.762 176.094 0.106 0.000 1.059 85 V CA 1.604 63.960 62.300 0.093 0.000 1.051 85 V CB -0.426 31.436 31.823 0.066 0.000 0.658 85 V HN 0.414 nan 8.190 nan 0.000 0.455 86 E N 0.153 120.389 120.200 0.059 0.000 2.047 86 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 86 E C 2.315 178.931 176.600 0.027 0.000 0.987 86 E CA 0.916 57.337 56.400 0.034 0.000 0.799 86 E CB -0.306 29.404 29.700 0.016 0.000 0.752 86 E HN 0.529 nan 8.360 nan 0.000 0.449 87 K N 0.172 120.595 120.400 0.038 0.000 2.113 87 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 87 K C 2.172 178.808 176.600 0.060 0.000 1.047 87 K CA 1.042 57.348 56.287 0.032 0.000 0.928 87 K CB -0.439 32.086 32.500 0.041 0.000 0.716 87 K HN 0.182 nan 8.250 nan 0.000 0.446 88 Y N 1.789 122.069 120.300 -0.033 0.000 2.144 88 Y HA -0.132 4.418 4.550 0.000 0.000 0.272 88 Y C 2.254 178.118 175.900 -0.059 0.000 1.092 88 Y CA 1.017 59.095 58.100 -0.037 0.000 1.080 88 Y CB -0.826 37.625 38.460 -0.016 0.000 1.003 88 Y HN -0.152 nan 8.280 nan 0.000 0.477 89 L N -0.024 121.150 121.223 -0.081 0.000 2.119 89 L HA -0.388 3.952 4.340 -0.000 0.000 0.226 89 L C 2.390 179.131 176.870 -0.215 0.000 1.093 89 L CA 1.796 56.535 54.840 -0.169 0.000 0.806 89 L CB -0.844 41.196 42.059 -0.031 0.000 0.902 89 L HN 0.409 nan 8.230 nan 0.000 0.444 90 I N -0.691 119.787 120.570 -0.152 0.000 2.252 90 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 90 I C 2.591 178.570 176.117 -0.229 0.000 1.102 90 I CA 1.367 62.576 61.300 -0.151 0.000 1.385 90 I CB -1.037 36.909 38.000 -0.090 0.000 1.064 90 I HN 0.328 nan 8.210 nan 0.000 0.414 91 R N 0.575 120.916 120.500 -0.264 0.000 2.285 91 R HA -0.127 4.213 4.340 -0.000 0.000 0.213 91 R C 2.282 178.156 176.300 -0.709 0.000 1.068 91 R CA 0.761 56.650 56.100 -0.350 0.000 1.004 91 R CB 0.006 30.169 30.300 -0.228 0.000 0.873 91 R HN 0.221 nan 8.270 nan 0.000 0.467 92 R N -0.427 119.655 120.500 -0.696 0.000 2.189 92 R HA -0.004 4.336 4.340 -0.000 0.000 0.203 92 R C 2.006 177.978 176.300 -0.547 0.000 1.012 92 R CA 0.594 56.174 56.100 -0.866 0.000 1.015 92 R CB 0.125 30.103 30.300 -0.537 0.000 0.938 92 R HN 0.219 nan 8.270 nan 0.000 0.472 93 Q N 0.414 120.001 119.800 -0.354 0.000 2.050 93 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 93 Q C 1.339 177.241 176.000 -0.162 0.000 0.980 93 Q CA 1.693 57.382 55.803 -0.192 0.000 0.840 93 Q CB 0.062 28.714 28.738 -0.144 0.000 0.898 93 Q HN 0.372 nan 8.270 nan 0.000 0.424 94 N N -0.008 118.561 118.700 -0.218 0.000 2.091 94 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 94 N C 1.536 177.042 175.510 -0.007 0.000 1.021 94 N CA 1.368 54.345 53.050 -0.122 0.000 0.862 94 N CB -0.755 37.648 38.487 -0.141 0.000 1.018 94 N HN 0.334 nan 8.380 nan 0.000 0.429 95 Y N 1.609 121.882 120.300 -0.044 0.000 2.144 95 Y HA -0.248 4.302 4.550 -0.000 0.000 0.277 95 Y C 2.254 178.137 175.900 -0.029 0.000 1.229 95 Y CA 0.942 59.020 58.100 -0.037 0.000 1.144 95 Y CB -1.159 37.274 38.460 -0.046 0.000 0.953 95 Y HN 0.277 nan 8.280 nan 0.000 0.515 96 E N -0.531 119.749 120.200 0.133 0.000 2.284 96 E HA -0.170 4.180 4.350 -0.000 0.000 0.200 96 E C 1.295 177.921 176.600 0.044 0.000 1.008 96 E CA 1.397 57.837 56.400 0.065 0.000 0.829 96 E CB -0.253 29.466 29.700 0.031 0.000 0.744 96 E HN 0.468 nan 8.360 nan 0.000 0.491 97 S N -0.742 114.985 115.700 0.045 0.000 2.624 97 S HA 0.281 4.751 4.470 -0.000 0.000 0.246 97 S C 0.836 175.456 174.600 0.033 0.000 1.072 97 S CA -0.425 57.792 58.200 0.028 0.000 1.045 97 S CB 0.243 63.452 63.200 0.014 0.000 0.851 97 S HN 0.106 nan 8.310 nan 0.000 0.480 98 L N 0.961 122.211 121.223 0.045 0.000 2.920 98 L HA 0.257 4.597 4.340 -0.000 0.000 0.257 98 L C 1.107 177.987 176.870 0.018 0.000 1.150 98 L CA -0.051 54.811 54.840 0.036 0.000 0.959 98 L CB 0.106 42.200 42.059 0.059 0.000 1.321 98 L HN 0.400 nan 8.230 nan 0.000 0.555 99 S N 0.490 116.200 115.700 0.017 0.000 2.596 99 S HA 0.474 4.944 4.470 -0.000 0.000 0.262 99 S C -0.104 174.498 174.600 0.004 0.000 1.218 99 S CA -0.434 57.769 58.200 0.005 0.000 0.998 99 S CB 1.186 64.390 63.200 0.007 0.000 1.060 99 S HN 0.152 nan 8.310 nan 0.000 0.552 100 K N 0.000 120.400 120.400 0.001 0.000 2.780 100 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 100 K CA 0.000 56.287 56.287 0.000 0.000 0.838 100 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543