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 1msa_1_B DATA FIRST_RESID 1 DATA SEQUENCE DNILYSGETL STGEFLNYGS FVFIMQEDcN LVLYDVDKPI WATNTGGLSR DATA SEQUENCE ScFLSMQTDG NLVVYNPSNK PIWASNTGGQ NGNYVCILQK DRNVVIYGTD DATA SEQUENCE RWATGTHTG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.397 176.300 0.162 0.000 2.045 1 D CA 0.000 54.077 54.000 0.129 0.000 0.868 1 D CB 0.000 40.870 40.800 0.117 0.000 0.688 2 N N 1.145 119.941 118.700 0.160 0.000 2.203 2 N HA 0.180 4.920 4.740 0.000 0.000 0.207 2 N C -0.158 175.387 175.510 0.057 0.000 1.130 2 N CA 0.091 53.236 53.050 0.158 0.000 0.861 2 N CB 0.531 39.147 38.487 0.215 0.000 1.005 2 N HN 0.376 nan 8.380 nan 0.000 0.507 3 I N 0.810 121.387 120.570 0.012 0.000 2.545 3 I HA 0.316 4.486 4.170 0.000 0.000 0.292 3 I C -1.254 174.789 176.117 -0.124 0.000 1.040 3 I CA -1.176 60.043 61.300 -0.135 0.000 1.068 3 I CB 2.517 40.318 38.000 -0.332 0.000 1.251 3 I HN -0.128 nan 8.210 nan 0.000 0.424 4 L N 7.575 128.727 121.223 -0.118 0.000 2.318 4 L HA 0.485 4.825 4.340 0.000 0.000 0.277 4 L C -1.156 175.703 176.870 -0.019 0.000 1.008 4 L CA -0.141 54.706 54.840 0.013 0.000 0.846 4 L CB 0.350 42.475 42.059 0.111 0.000 1.220 4 L HN 0.290 nan 8.230 nan 0.000 0.423 5 Y N 1.850 122.207 120.300 0.095 0.000 2.336 5 Y HA 0.343 4.893 4.550 0.000 0.000 0.331 5 Y C 1.276 177.240 175.900 0.107 0.000 1.211 5 Y CA 0.039 58.194 58.100 0.092 0.000 1.346 5 Y CB 0.745 39.243 38.460 0.062 0.000 1.271 5 Y HN 0.718 nan 8.280 nan 0.000 0.538 6 S N 0.589 116.459 115.700 0.283 0.000 2.552 6 S HA 0.365 4.835 4.470 0.000 0.000 0.289 6 S C 1.162 175.874 174.600 0.187 0.000 1.304 6 S CA -0.045 58.294 58.200 0.230 0.000 1.063 6 S CB 0.497 63.862 63.200 0.275 0.000 0.848 6 S HN 1.405 nan 8.310 nan 0.000 0.499 7 G N 1.572 110.465 108.800 0.155 0.000 2.194 7 G HA2 -0.182 3.778 3.960 0.000 0.000 0.236 7 G HA3 -0.182 3.778 3.960 0.000 0.000 0.236 7 G C -0.273 174.693 174.900 0.110 0.000 0.987 7 G CA 0.096 45.264 45.100 0.114 0.000 0.635 7 G HN 0.788 nan 8.290 nan 0.000 0.520 8 E N 0.261 120.547 120.200 0.144 0.000 2.249 8 E HA 0.679 5.029 4.350 0.000 0.000 0.263 8 E C 0.089 176.781 176.600 0.153 0.000 0.950 8 E CA -0.160 56.320 56.400 0.134 0.000 0.827 8 E CB 1.841 31.638 29.700 0.162 0.000 1.220 8 E HN 0.389 nan 8.360 nan 0.000 0.411 9 T N -1.678 112.956 114.554 0.134 0.000 2.901 9 T HA 0.582 4.932 4.350 0.000 0.000 0.293 9 T C -0.720 174.064 174.700 0.140 0.000 1.084 9 T CA -0.887 61.317 62.100 0.174 0.000 1.008 9 T CB 0.688 69.670 68.868 0.190 0.000 1.170 9 T HN 0.253 nan 8.240 nan 0.000 0.509 10 L N 2.395 123.722 121.223 0.173 0.000 2.294 10 L HA 0.479 4.819 4.340 0.000 0.000 0.283 10 L C 0.366 177.330 176.870 0.156 0.000 1.015 10 L CA -0.741 54.175 54.840 0.127 0.000 0.831 10 L CB 1.711 43.844 42.059 0.122 0.000 1.217 10 L HN 0.775 nan 8.230 nan 0.000 0.420 11 S N 0.855 116.616 115.700 0.102 0.000 2.614 11 S HA 0.088 4.558 4.470 0.000 0.000 0.265 11 S C 0.377 175.049 174.600 0.120 0.000 1.303 11 S CA -0.409 57.861 58.200 0.116 0.000 1.000 11 S CB 1.211 64.437 63.200 0.043 0.000 0.935 11 S HN 0.670 nan 8.310 nan 0.000 0.551 12 T N 0.343 114.979 114.554 0.136 0.000 2.866 12 T HA 0.344 4.694 4.350 0.000 0.000 0.293 12 T C 1.348 176.106 174.700 0.097 0.000 1.005 12 T CA 1.039 63.207 62.100 0.113 0.000 1.162 12 T CB -0.824 68.108 68.868 0.107 0.000 0.968 12 T HN 1.166 nan 8.240 nan 0.000 0.530 13 G N 3.621 112.488 108.800 0.112 0.000 2.213 13 G HA2 -0.183 3.777 3.960 0.000 0.000 0.236 13 G HA3 -0.183 3.777 3.960 0.000 0.000 0.236 13 G C -0.049 174.977 174.900 0.209 0.000 0.991 13 G CA 0.220 45.408 45.100 0.147 0.000 0.629 13 G HN 0.811 nan 8.290 nan 0.000 0.517 14 E N -0.091 120.178 120.200 0.114 0.000 2.318 14 E HA 0.635 4.985 4.350 0.000 0.000 0.265 14 E C 0.006 176.655 176.600 0.082 0.000 1.069 14 E CA 0.019 56.401 56.400 -0.031 0.000 0.893 14 E CB 0.843 30.498 29.700 -0.075 0.000 1.076 14 E HN 0.630 nan 8.360 nan 0.000 0.414 15 F N -1.536 118.471 119.950 0.095 0.000 2.745 15 F HA 0.524 5.051 4.527 0.000 0.000 0.316 15 F C -1.531 174.369 175.800 0.167 0.000 1.155 15 F CA -1.324 56.751 58.000 0.124 0.000 0.937 15 F CB 0.743 39.818 39.000 0.125 0.000 1.361 15 F HN 0.145 nan 8.300 nan 0.000 0.472 16 L N 2.449 123.971 121.223 0.497 0.000 2.331 16 L HA 0.543 4.883 4.340 0.000 0.000 0.275 16 L C -0.812 176.365 176.870 0.512 0.000 1.022 16 L CA -0.860 54.224 54.840 0.407 0.000 0.812 16 L CB 1.827 44.101 42.059 0.357 0.000 1.257 16 L HN 0.879 nan 8.230 nan 0.000 0.435 17 N N 1.609 120.560 118.700 0.418 0.000 2.416 17 N HA 0.417 5.157 4.740 0.000 0.000 0.276 17 N C -1.804 173.913 175.510 0.344 0.000 1.261 17 N CA -0.587 52.687 53.050 0.373 0.000 0.790 17 N CB 2.918 41.616 38.487 0.352 0.000 1.554 17 N HN 0.559 nan 8.380 nan 0.000 0.481 18 Y N 0.077 120.465 120.300 0.147 0.000 2.282 18 Y HA 0.383 4.933 4.550 0.000 0.000 0.317 18 Y C 0.576 176.392 175.900 -0.141 0.000 1.236 18 Y CA 0.681 58.822 58.100 0.068 0.000 1.134 18 Y CB 0.592 39.148 38.460 0.160 0.000 1.267 18 Y HN 1.119 nan 8.280 nan 0.000 0.410 19 G N 2.912 111.297 108.800 -0.691 0.000 2.651 19 G HA2 -0.391 3.569 3.960 0.000 0.000 0.315 19 G HA3 -0.391 3.569 3.960 0.000 0.000 0.315 19 G C 0.933 175.590 174.900 -0.405 0.000 1.258 19 G CA 0.886 45.635 45.100 -0.584 0.000 1.002 19 G HN 1.635 nan 8.290 nan 0.000 0.551 20 S N 0.202 115.585 115.700 -0.529 0.000 2.634 20 S HA 0.530 5.000 4.470 0.000 0.000 0.221 20 S C 0.182 174.750 174.600 -0.053 0.000 0.952 20 S CA 0.179 58.224 58.200 -0.258 0.000 0.930 20 S CB -0.037 63.061 63.200 -0.170 0.000 0.780 20 S HN 0.603 nan 8.310 nan 0.000 0.498 21 F N 1.373 121.389 119.950 0.111 0.000 2.420 21 F HA 0.680 5.207 4.527 0.000 0.000 0.342 21 F C -0.099 175.802 175.800 0.167 0.000 1.113 21 F CA -2.090 56.001 58.000 0.151 0.000 1.059 21 F CB 1.202 40.305 39.000 0.170 0.000 1.128 21 F HN -0.152 nan 8.300 nan 0.000 0.475 22 V N 4.377 124.519 119.914 0.380 0.000 2.525 22 V HA 0.314 4.434 4.120 0.000 0.000 0.299 22 V C -1.274 175.074 176.094 0.423 0.000 1.034 22 V CA -0.756 61.727 62.300 0.306 0.000 0.863 22 V CB 1.991 33.864 31.823 0.083 0.000 0.999 22 V HN 0.535 nan 8.190 nan 0.000 0.423 23 F N 6.800 126.898 119.950 0.247 0.000 2.311 23 F HA 0.636 5.163 4.527 0.000 0.000 0.371 23 F C -0.375 175.581 175.800 0.260 0.000 1.083 23 F CA -0.787 57.334 58.000 0.202 0.000 1.113 23 F CB 0.773 39.856 39.000 0.139 0.000 1.349 23 F HN 0.450 nan 8.300 nan 0.000 0.470 24 I N 6.814 127.433 120.570 0.082 0.000 2.441 24 I HA 0.378 4.548 4.170 0.000 0.000 0.295 24 I C -0.754 175.337 176.117 -0.043 0.000 0.994 24 I CA -1.199 60.176 61.300 0.126 0.000 1.144 24 I CB 1.650 39.782 38.000 0.220 0.000 1.314 24 I HN 0.572 nan 8.210 nan 0.000 0.445 25 M N 7.748 127.349 119.600 0.003 0.000 2.725 25 M HA 0.266 4.746 4.480 0.000 0.000 0.322 25 M C -0.297 176.024 176.300 0.035 0.000 1.393 25 M CA 0.176 55.461 55.300 -0.026 0.000 1.452 25 M CB -0.259 32.353 32.600 0.020 0.000 1.242 25 M HN 0.510 nan 8.290 nan 0.000 0.487 26 Q N 0.995 120.805 119.800 0.016 0.000 2.540 26 Q HA -0.072 4.268 4.340 0.000 0.000 0.256 26 Q C 0.757 176.779 176.000 0.037 0.000 1.084 26 Q CA 0.194 56.022 55.803 0.041 0.000 0.956 26 Q CB 0.447 29.206 28.738 0.035 0.000 1.303 26 Q HN 0.689 nan 8.270 nan 0.000 0.509 27 E N 1.254 121.480 120.200 0.043 0.000 2.150 27 E HA -0.193 4.157 4.350 0.000 0.000 0.193 27 E C 0.884 177.501 176.600 0.028 0.000 0.985 27 E CA 1.687 58.112 56.400 0.042 0.000 0.814 27 E CB 0.033 29.757 29.700 0.040 0.000 0.752 27 E HN 0.666 nan 8.360 nan 0.000 0.466 28 D N -1.146 119.263 120.400 0.015 0.000 2.336 28 D HA -0.048 4.592 4.640 0.000 0.000 0.229 28 D C 0.298 176.590 176.300 -0.013 0.000 1.061 28 D CA 0.428 54.429 54.000 0.002 0.000 0.875 28 D CB -0.458 40.340 40.800 -0.003 0.000 0.904 28 D HN 0.269 nan 8.370 nan 0.000 0.525 29 c N -0.877 117.713 118.600 -0.016 0.000 4.617 29 c HA -0.187 4.384 4.570 0.000 0.000 0.260 29 c C 0.276 174.317 174.090 -0.082 0.000 1.288 29 c CA -0.130 56.177 56.329 -0.037 0.000 1.668 29 c CB -3.050 39.443 42.510 -0.028 0.000 1.518 29 c HN 0.562 nan 8.230 nan 0.000 0.708 30 N N 0.913 119.560 118.700 -0.089 0.000 2.434 30 N HA 0.565 5.305 4.740 0.000 0.000 0.272 30 N C -0.713 174.686 175.510 -0.184 0.000 1.040 30 N CA -0.272 52.687 53.050 -0.151 0.000 0.956 30 N CB 0.853 39.263 38.487 -0.128 0.000 1.108 30 N HN 0.447 nan 8.380 nan 0.000 0.481 31 L N 5.392 126.441 121.223 -0.289 0.000 2.259 31 L HA 0.494 4.834 4.340 0.000 0.000 0.288 31 L C -1.262 175.412 176.870 -0.327 0.000 1.051 31 L CA -0.453 54.178 54.840 -0.349 0.000 0.824 31 L CB 0.601 42.396 42.059 -0.441 0.000 1.206 31 L HN 0.227 nan 8.230 nan 0.000 0.429 32 V N 5.297 125.048 119.914 -0.272 0.000 2.715 32 V HA 0.481 4.601 4.120 0.000 0.000 0.310 32 V C -0.510 175.516 176.094 -0.113 0.000 1.054 32 V CA -0.803 61.345 62.300 -0.253 0.000 0.928 32 V CB 1.799 33.333 31.823 -0.482 0.000 1.007 32 V HN 0.645 nan 8.190 nan 0.000 0.437 33 L N 4.494 125.747 121.223 0.051 0.000 2.276 33 L HA 0.596 4.936 4.340 0.000 0.000 0.286 33 L C -1.181 175.689 176.870 0.000 0.000 1.024 33 L CA 0.054 55.038 54.840 0.240 0.000 0.826 33 L CB 0.485 42.758 42.059 0.355 0.000 1.211 33 L HN 0.548 nan 8.230 nan 0.000 0.422 34 Y N 2.610 123.019 120.300 0.182 0.000 2.387 34 Y HA 0.456 5.006 4.550 0.000 0.000 0.330 34 Y C 0.022 176.035 175.900 0.187 0.000 1.133 34 Y CA -0.501 57.681 58.100 0.136 0.000 1.152 34 Y CB 1.500 40.008 38.460 0.081 0.000 1.215 34 Y HN 0.512 nan 8.280 nan 0.000 0.466 35 D N 2.635 123.241 120.400 0.343 0.000 2.462 35 D HA 0.443 5.083 4.640 0.000 0.000 0.249 35 D C 0.255 176.699 176.300 0.239 0.000 1.117 35 D CA 0.089 54.296 54.000 0.345 0.000 0.900 35 D CB 0.325 41.297 40.800 0.285 0.000 1.039 35 D HN 0.482 nan 8.370 nan 0.000 0.516 36 V N 3.070 123.095 119.914 0.185 0.000 0.684 36 V HA -0.379 3.741 4.120 0.000 0.000 0.092 36 V C 1.232 177.361 176.094 0.057 0.000 0.882 36 V CA 1.954 64.302 62.300 0.079 0.000 3.118 36 V CB -1.113 30.743 31.823 0.056 0.000 0.250 36 V HN 0.758 nan 8.190 nan 0.000 0.195 37 D N 0.452 120.888 120.400 0.060 0.000 2.431 37 D HA 0.150 4.790 4.640 0.000 0.000 0.213 37 D C 0.356 176.759 176.300 0.172 0.000 1.130 37 D CA 0.249 54.269 54.000 0.034 0.000 0.834 37 D CB 0.343 41.137 40.800 -0.011 0.000 0.985 37 D HN 0.721 nan 8.370 nan 0.000 0.504 38 K N 1.779 122.312 120.400 0.222 0.000 2.263 38 K HA 0.337 4.657 4.320 0.000 0.000 0.272 38 K C -2.754 173.981 176.600 0.225 0.000 1.033 38 K CA -2.072 54.335 56.287 0.200 0.000 0.884 38 K CB 1.533 34.109 32.500 0.126 0.000 1.107 38 K HN -0.178 nan 8.250 nan 0.000 0.460 39 P HA 0.032 nan 4.420 nan 0.000 0.276 39 P C 0.096 177.369 177.300 -0.046 0.000 1.264 39 P CA -0.231 62.800 63.100 -0.115 0.000 0.769 39 P CB 0.542 32.148 31.700 -0.158 0.000 0.840 40 I N 0.987 121.543 120.570 -0.024 0.000 2.927 40 I HA 0.199 4.369 4.170 0.000 0.000 0.268 40 I C 0.516 176.708 176.117 0.125 0.000 1.153 40 I CA 0.663 61.992 61.300 0.048 0.000 1.459 40 I CB -0.564 37.468 38.000 0.054 0.000 1.149 40 I HN 0.411 nan 8.210 nan 0.000 0.443 41 W N 0.541 121.768 121.300 -0.122 0.000 3.296 41 W HA 0.623 5.283 4.660 0.000 0.000 0.314 41 W C -1.630 174.797 176.519 -0.153 0.000 1.238 41 W CA -0.476 56.807 57.345 -0.104 0.000 1.193 41 W CB 1.417 30.840 29.460 -0.061 0.000 1.383 41 W HN -0.065 nan 8.180 nan 0.000 0.545 42 A N 1.578 123.866 122.820 -0.887 0.000 2.612 42 A HA 0.501 4.821 4.320 0.000 0.000 0.293 42 A C 0.252 177.008 177.584 -1.380 0.000 1.075 42 A CA 0.002 51.508 52.037 -0.886 0.000 0.680 42 A CB 1.155 19.856 19.000 -0.498 0.000 1.279 42 A HN 0.936 nan 8.150 nan 0.000 0.411 43 T N -0.989 112.917 114.554 -1.080 0.000 3.088 43 T HA 0.062 4.412 4.350 0.000 0.000 0.259 43 T C 0.470 174.864 174.700 -0.509 0.000 1.122 43 T CA 0.793 62.317 62.100 -0.960 0.000 1.095 43 T CB -0.449 67.736 68.868 -1.138 0.000 0.930 43 T HN 0.992 nan 8.240 nan 0.000 0.508 44 N N 1.478 119.923 118.700 -0.425 0.000 2.758 44 N HA -0.129 4.611 4.740 0.000 0.000 0.248 44 N C 0.408 175.817 175.510 -0.169 0.000 1.076 44 N CA 1.326 54.221 53.050 -0.258 0.000 0.696 44 N CB -2.062 36.294 38.487 -0.218 0.000 0.979 44 N HN 0.838 nan 8.380 nan 0.000 0.550 45 T N -4.191 110.260 114.554 -0.171 0.000 3.132 45 T HA 0.335 4.685 4.350 0.000 0.000 0.274 45 T C 0.988 175.638 174.700 -0.083 0.000 1.011 45 T CA 0.121 62.162 62.100 -0.098 0.000 0.899 45 T CB 0.548 69.371 68.868 -0.075 0.000 1.089 45 T HN 0.395 nan 8.240 nan 0.000 0.543 46 G N 0.075 108.818 108.800 -0.095 0.000 2.365 46 G HA2 0.428 4.388 3.960 0.000 0.000 0.249 46 G HA3 0.428 4.388 3.960 0.000 0.000 0.249 46 G C 1.147 176.021 174.900 -0.044 0.000 1.288 46 G CA 0.058 45.118 45.100 -0.067 0.000 0.887 46 G HN 1.140 nan 8.290 nan 0.000 0.524 47 G N 1.168 109.950 108.800 -0.029 0.000 2.195 47 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 47 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 47 G C 1.083 175.974 174.900 -0.015 0.000 0.984 47 G CA 0.350 45.439 45.100 -0.018 0.000 0.633 47 G HN 0.727 nan 8.290 nan 0.000 0.525 48 L N 0.177 121.389 121.223 -0.018 0.000 2.591 48 L HA 0.496 4.836 4.340 0.000 0.000 0.228 48 L C 1.162 178.030 176.870 -0.004 0.000 1.133 48 L CA 0.991 55.825 54.840 -0.012 0.000 0.880 48 L CB 0.145 42.195 42.059 -0.014 0.000 1.033 48 L HN 0.422 nan 8.230 nan 0.000 0.450 49 S N -0.990 114.709 115.700 -0.002 0.000 2.653 49 S HA 0.403 4.873 4.470 0.000 0.000 0.264 49 S C -1.720 172.888 174.600 0.013 0.000 1.070 49 S CA -0.791 57.414 58.200 0.009 0.000 0.885 49 S CB 1.125 64.332 63.200 0.011 0.000 1.157 49 S HN 0.067 nan 8.310 nan 0.000 0.479 50 R N 0.890 121.406 120.500 0.026 0.000 2.621 50 R HA 0.593 4.933 4.340 0.000 0.000 0.284 50 R C -0.919 175.414 176.300 0.055 0.000 0.998 50 R CA -0.089 56.031 56.100 0.034 0.000 0.895 50 R CB 1.366 31.685 30.300 0.031 0.000 1.195 50 R HN 1.045 nan 8.270 nan 0.000 0.450 51 S N 0.276 116.014 115.700 0.064 0.000 3.884 51 S HA -0.147 4.323 4.470 0.000 0.000 0.374 51 S C 0.328 175.017 174.600 0.148 0.000 0.971 51 S CA 0.441 58.700 58.200 0.099 0.000 1.152 51 S CB -1.715 61.543 63.200 0.096 0.000 0.877 51 S HN 0.659 nan 8.310 nan 0.000 0.491 52 c N 1.510 120.173 118.600 0.105 0.000 2.480 52 c HA 0.818 5.388 4.570 0.000 0.000 0.358 52 c C 0.533 174.741 174.090 0.195 0.000 1.309 52 c CA -0.416 55.957 56.329 0.073 0.000 2.465 52 c CB -0.240 42.255 42.510 -0.026 0.000 2.379 52 c HN 0.691 nan 8.230 nan 0.000 0.642 53 F N 0.057 120.073 119.950 0.110 0.000 2.588 53 F HA 0.743 5.270 4.527 0.000 0.000 0.310 53 F C -1.054 174.835 175.800 0.148 0.000 1.082 53 F CA -1.426 56.641 58.000 0.113 0.000 0.929 53 F CB 0.613 39.679 39.000 0.110 0.000 1.254 53 F HN 0.324 nan 8.300 nan 0.000 0.455 54 L N 2.082 123.477 121.223 0.287 0.000 2.307 54 L HA 0.719 5.059 4.340 0.000 0.000 0.282 54 L C -0.462 176.603 176.870 0.325 0.000 1.051 54 L CA 0.105 55.077 54.840 0.218 0.000 0.804 54 L CB 1.558 43.708 42.059 0.152 0.000 1.197 54 L HN 0.794 nan 8.230 nan 0.000 0.431 55 S N 4.907 120.796 115.700 0.314 0.000 2.605 55 S HA 0.580 5.050 4.470 0.000 0.000 0.308 55 S C -0.693 174.052 174.600 0.242 0.000 1.113 55 S CA -0.643 57.761 58.200 0.340 0.000 1.049 55 S CB 0.893 64.402 63.200 0.514 0.000 1.001 55 S HN 0.666 nan 8.310 nan 0.000 0.480 56 M N 5.389 125.114 119.600 0.208 0.000 2.111 56 M HA 0.392 4.872 4.480 0.000 0.000 0.351 56 M C -0.398 175.991 176.300 0.149 0.000 1.214 56 M CA 0.082 55.480 55.300 0.163 0.000 1.120 56 M CB 0.367 33.064 32.600 0.163 0.000 1.443 56 M HN 0.595 nan 8.290 nan 0.000 0.429 57 Q N 1.502 121.367 119.800 0.107 0.000 2.317 57 Q HA 0.304 4.644 4.340 0.000 0.000 0.229 57 Q C 0.933 176.986 176.000 0.088 0.000 0.984 57 Q CA 0.123 55.984 55.803 0.098 0.000 0.911 57 Q CB 0.750 29.539 28.738 0.084 0.000 1.217 57 Q HN 0.792 nan 8.270 nan 0.000 0.501 58 T N -2.951 111.676 114.554 0.122 0.000 3.160 58 T HA -0.084 4.266 4.350 0.000 0.000 0.257 58 T C 0.686 175.505 174.700 0.199 0.000 1.147 58 T CA 0.878 63.092 62.100 0.190 0.000 1.064 58 T CB -0.120 68.833 68.868 0.141 0.000 0.949 58 T HN 0.675 nan 8.240 nan 0.000 0.526 59 D N 0.410 120.841 120.400 0.051 0.000 2.349 59 D HA 0.237 4.877 4.640 0.000 0.000 0.214 59 D C 1.614 177.731 176.300 -0.305 0.000 1.063 59 D CA 0.424 54.423 54.000 -0.002 0.000 0.847 59 D CB -0.544 40.252 40.800 -0.007 0.000 0.933 59 D HN 0.496 nan 8.370 nan 0.000 0.513 60 G N 0.180 108.579 108.800 -0.668 0.000 2.175 60 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 60 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 60 G C -0.043 174.542 174.900 -0.525 0.000 0.982 60 G CA -0.092 44.233 45.100 -1.291 0.000 0.641 60 G HN 0.521 nan 8.290 nan 0.000 0.527 61 N N 0.042 118.578 118.700 -0.274 0.000 2.455 61 N HA 0.582 5.322 4.740 0.000 0.000 0.280 61 N C -0.373 175.087 175.510 -0.082 0.000 1.055 61 N CA -0.544 52.406 53.050 -0.167 0.000 0.961 61 N CB 1.191 39.604 38.487 -0.124 0.000 1.121 61 N HN 0.258 nan 8.380 nan 0.000 0.476 62 L N 4.736 125.923 121.223 -0.060 0.000 2.264 62 L HA 0.486 4.826 4.340 0.000 0.000 0.287 62 L C -1.284 175.623 176.870 0.062 0.000 1.039 62 L CA -0.489 54.398 54.840 0.077 0.000 0.829 62 L CB 0.751 42.928 42.059 0.198 0.000 1.211 62 L HN 0.253 nan 8.230 nan 0.000 0.427 63 V N 5.249 125.180 119.914 0.028 0.000 2.555 63 V HA 0.472 4.592 4.120 0.000 0.000 0.302 63 V C -0.252 175.756 176.094 -0.143 0.000 1.038 63 V CA -0.873 61.328 62.300 -0.166 0.000 0.887 63 V CB 1.928 33.421 31.823 -0.549 0.000 0.991 63 V HN 0.349 nan 8.190 nan 0.000 0.434 64 V N 5.107 124.974 119.914 -0.079 0.000 2.364 64 V HA 0.401 4.521 4.120 0.000 0.000 0.272 64 V C -0.799 175.076 176.094 -0.365 0.000 1.036 64 V CA -0.392 61.843 62.300 -0.108 0.000 0.880 64 V CB 0.601 32.450 31.823 0.045 0.000 0.991 64 V HN 0.711 nan 8.190 nan 0.000 0.460 65 Y N 3.869 123.910 120.300 -0.431 0.000 2.420 65 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 65 Y C 0.669 176.206 175.900 -0.605 0.000 1.094 65 Y CA -1.056 56.693 58.100 -0.585 0.000 1.126 65 Y CB 1.394 39.275 38.460 -0.965 0.000 1.217 65 Y HN 0.775 nan 8.280 nan 0.000 0.462 66 N N 1.884 120.524 118.700 -0.100 0.000 2.413 66 N HA 0.300 5.040 4.740 0.000 0.000 0.266 66 N C -2.466 173.100 175.510 0.093 0.000 1.238 66 N CA -2.164 50.874 53.050 -0.020 0.000 0.972 66 N CB 0.171 38.672 38.487 0.025 0.000 1.210 66 N HN 0.156 nan 8.380 nan 0.000 0.547 67 P HA -0.019 nan 4.420 nan 0.000 0.222 67 P C 0.317 177.732 177.300 0.192 0.000 1.147 67 P CA 1.229 64.483 63.100 0.257 0.000 0.790 67 P CB 0.081 31.879 31.700 0.163 0.000 0.780 68 S N -1.079 114.699 115.700 0.130 0.000 2.593 68 S HA 0.053 4.523 4.470 0.000 0.000 0.217 68 S C 0.261 174.920 174.600 0.097 0.000 0.966 68 S CA -0.015 58.242 58.200 0.094 0.000 0.914 68 S CB -0.880 62.360 63.200 0.066 0.000 0.776 68 S HN 0.126 nan 8.310 nan 0.000 0.523 69 N N 1.252 120.032 118.700 0.135 0.000 2.815 69 N HA -0.147 4.593 4.740 0.000 0.000 0.249 69 N C -0.390 175.225 175.510 0.174 0.000 1.114 69 N CA 0.774 53.877 53.050 0.089 0.000 0.717 69 N CB -1.179 37.309 38.487 0.001 0.000 1.074 69 N HN 0.544 nan 8.380 nan 0.000 0.555 70 K N 1.006 121.523 120.400 0.196 0.000 2.185 70 K HA 0.417 4.737 4.320 0.000 0.000 0.269 70 K C -2.665 174.029 176.600 0.157 0.000 0.987 70 K CA -1.850 54.541 56.287 0.174 0.000 0.865 70 K CB 1.358 33.906 32.500 0.080 0.000 1.090 70 K HN -0.231 nan 8.250 nan 0.000 0.450 71 P HA 0.013 nan 4.420 nan 0.000 0.269 71 P C 0.157 177.392 177.300 -0.107 0.000 1.252 71 P CA -0.155 62.832 63.100 -0.188 0.000 0.780 71 P CB 0.309 31.893 31.700 -0.193 0.000 0.829 72 I N 0.882 121.392 120.570 -0.100 0.000 2.852 72 I HA 0.136 4.306 4.170 0.000 0.000 0.264 72 I C 0.582 176.751 176.117 0.087 0.000 1.179 72 I CA 0.752 62.046 61.300 -0.010 0.000 1.480 72 I CB -0.674 37.320 38.000 -0.010 0.000 1.111 72 I HN 0.416 nan 8.210 nan 0.000 0.441 73 W N 0.221 121.416 121.300 -0.176 0.000 3.275 73 W HA 0.599 5.260 4.660 0.000 0.000 0.306 73 W C -1.802 174.623 176.519 -0.157 0.000 1.259 73 W CA -0.624 56.642 57.345 -0.132 0.000 1.194 73 W CB 1.148 30.552 29.460 -0.094 0.000 1.375 73 W HN -0.115 nan 8.180 nan 0.000 0.564 74 A N 1.546 123.667 122.820 -1.164 0.000 2.594 74 A HA 0.517 4.837 4.320 0.000 0.000 0.295 74 A C 0.120 176.751 177.584 -1.588 0.000 1.071 74 A CA -0.004 51.382 52.037 -1.086 0.000 0.685 74 A CB 1.230 19.898 19.000 -0.553 0.000 1.285 74 A HN 1.110 nan 8.150 nan 0.000 0.405 75 S N 0.816 115.918 115.700 -0.998 0.000 2.527 75 S HA 0.038 4.508 4.470 0.000 0.000 0.222 75 S C 0.526 174.918 174.600 -0.347 0.000 0.985 75 S CA 0.765 58.624 58.200 -0.567 0.000 0.921 75 S CB -0.333 62.762 63.200 -0.175 0.000 0.772 75 S HN 1.031 nan 8.310 nan 0.000 0.529 76 N N 1.228 119.719 118.700 -0.347 0.000 2.747 76 N HA -0.114 4.626 4.740 0.000 0.000 0.249 76 N C 0.277 175.689 175.510 -0.164 0.000 1.107 76 N CA 1.391 54.303 53.050 -0.231 0.000 0.707 76 N CB -2.070 36.295 38.487 -0.202 0.000 1.054 76 N HN 0.847 nan 8.380 nan 0.000 0.555 77 T N -3.639 110.813 114.554 -0.170 0.000 3.176 77 T HA 0.404 4.754 4.350 0.000 0.000 0.263 77 T C 1.091 175.692 174.700 -0.165 0.000 1.021 77 T CA 0.045 62.057 62.100 -0.146 0.000 0.905 77 T CB 0.430 69.210 68.868 -0.147 0.000 1.057 77 T HN 0.383 nan 8.240 nan 0.000 0.558 78 G N -0.197 108.515 108.800 -0.147 0.000 2.690 78 G HA2 0.495 4.455 3.960 0.000 0.000 0.239 78 G HA3 0.495 4.455 3.960 0.000 0.000 0.239 78 G C 0.536 175.387 174.900 -0.082 0.000 1.233 78 G CA 0.146 45.170 45.100 -0.126 0.000 0.847 78 G HN 0.904 nan 8.290 nan 0.000 0.588 79 G N -0.998 107.773 108.800 -0.048 0.000 2.251 79 G HA2 -0.034 3.926 3.960 0.000 0.000 0.058 79 G HA3 -0.034 3.926 3.960 0.000 0.000 0.058 79 G C -0.049 174.881 174.900 0.051 0.000 0.922 79 G CA 0.013 45.114 45.100 0.002 0.000 1.133 79 G HN 0.806 nan 8.290 nan 0.000 0.410 80 Q N 1.623 121.485 119.800 0.102 0.000 2.262 80 Q HA 0.054 4.394 4.340 0.000 0.000 0.298 80 Q C 0.030 176.165 176.000 0.225 0.000 1.083 80 Q CA 0.038 55.930 55.803 0.149 0.000 0.962 80 Q CB 0.020 28.858 28.738 0.166 0.000 1.104 80 Q HN 0.458 nan 8.270 nan 0.000 0.376 81 N N 2.309 121.101 118.700 0.153 0.000 2.497 81 N HA 0.320 5.060 4.740 0.000 0.000 0.271 81 N C -0.351 175.255 175.510 0.160 0.000 1.142 81 N CA 0.670 53.821 53.050 0.167 0.000 0.965 81 N CB 0.810 39.354 38.487 0.096 0.000 1.077 81 N HN 0.807 nan 8.380 nan 0.000 0.462 82 G N 2.318 111.240 108.800 0.203 0.000 2.392 82 G HA2 0.026 3.986 3.960 0.000 0.000 0.260 82 G HA3 0.026 3.986 3.960 0.000 0.000 0.260 82 G C -1.709 173.207 174.900 0.027 0.000 1.226 82 G CA -0.618 44.503 45.100 0.036 0.000 0.913 82 G HN 0.557 nan 8.290 nan 0.000 0.483 83 N N 0.424 119.028 118.700 -0.160 0.000 2.424 83 N HA 0.632 5.372 4.740 0.000 0.000 0.271 83 N C -1.585 173.773 175.510 -0.252 0.000 0.985 83 N CA -0.003 52.998 53.050 -0.082 0.000 0.921 83 N CB 1.538 39.995 38.487 -0.050 0.000 1.149 83 N HN 0.396 nan 8.380 nan 0.000 0.492 84 Y N -0.448 119.904 120.300 0.086 0.000 2.602 84 Y HA 0.578 5.128 4.550 0.000 0.000 0.342 84 Y C 0.238 176.191 175.900 0.088 0.000 1.029 84 Y CA -1.082 57.069 58.100 0.086 0.000 1.080 84 Y CB 1.766 40.269 38.460 0.071 0.000 1.284 84 Y HN 0.191 nan 8.280 nan 0.000 0.485 85 V N -1.331 118.724 119.914 0.235 0.000 2.760 85 V HA 0.602 4.722 4.120 0.000 0.000 0.309 85 V C -1.079 175.074 176.094 0.099 0.000 1.077 85 V CA -1.218 61.134 62.300 0.085 0.000 0.910 85 V CB 1.172 32.966 31.823 -0.047 0.000 1.008 85 V HN 0.935 nan 8.190 nan 0.000 0.424 86 C N 6.327 125.644 119.300 0.028 0.000 2.264 86 C HA 0.794 5.254 4.460 0.000 0.000 0.324 86 C C -0.205 174.762 174.990 -0.038 0.000 1.267 86 C CA -0.303 58.724 59.018 0.016 0.000 1.618 86 C CB -1.271 26.497 27.740 0.046 0.000 2.278 86 C HN 0.855 nan 8.230 nan 0.000 0.499 87 I N 6.576 127.122 120.570 -0.039 0.000 2.433 87 I HA 0.320 4.490 4.170 0.000 0.000 0.292 87 I C -0.453 175.585 176.117 -0.132 0.000 1.001 87 I CA -0.690 60.573 61.300 -0.062 0.000 1.119 87 I CB 1.766 39.764 38.000 -0.004 0.000 1.289 87 I HN 0.436 nan 8.210 nan 0.000 0.438 88 L N 7.372 128.528 121.223 -0.113 0.000 2.302 88 L HA 0.344 4.684 4.340 0.000 0.000 0.285 88 L C 0.064 176.871 176.870 -0.106 0.000 1.090 88 L CA 0.176 54.937 54.840 -0.132 0.000 0.866 88 L CB 0.064 42.118 42.059 -0.008 0.000 1.244 88 L HN 0.561 nan 8.230 nan 0.000 0.435 89 Q N 3.119 122.821 119.800 -0.163 0.000 2.471 89 Q HA 0.101 4.441 4.340 0.000 0.000 0.223 89 Q C 0.855 176.692 176.000 -0.272 0.000 1.045 89 Q CA 0.022 55.696 55.803 -0.214 0.000 0.956 89 Q CB 0.860 29.513 28.738 -0.140 0.000 1.249 89 Q HN 0.651 nan 8.270 nan 0.000 0.549 90 K N 0.315 120.464 120.400 -0.419 0.000 2.283 90 K HA -0.135 4.185 4.320 0.000 0.000 0.202 90 K C 0.455 177.123 176.600 0.113 0.000 1.048 90 K CA 1.558 57.652 56.287 -0.321 0.000 0.948 90 K CB 0.044 32.365 32.500 -0.298 0.000 0.742 90 K HN 0.553 nan 8.250 nan 0.000 0.458 91 D N 0.808 121.203 120.400 -0.008 0.000 2.325 91 D HA -0.021 4.619 4.640 0.000 0.000 0.225 91 D C 0.670 176.877 176.300 -0.155 0.000 1.096 91 D CA -0.228 53.765 54.000 -0.012 0.000 0.844 91 D CB 0.180 40.956 40.800 -0.039 0.000 0.925 91 D HN 0.348 nan 8.370 nan 0.000 0.513 92 R N -1.657 118.642 120.500 -0.335 0.000 3.840 92 R HA -0.184 4.156 4.340 0.000 0.000 0.464 92 R C -0.528 175.499 176.300 -0.456 0.000 0.986 92 R CA 0.666 56.312 56.100 -0.757 0.000 1.305 92 R CB -1.777 27.980 30.300 -0.905 0.000 1.950 92 R HN 0.231 nan 8.270 nan 0.000 0.526 93 N N 0.228 118.745 118.700 -0.306 0.000 2.518 93 N HA 0.291 5.032 4.740 0.000 0.000 0.283 93 N C -0.878 174.436 175.510 -0.327 0.000 1.119 93 N CA -0.102 52.774 53.050 -0.291 0.000 0.983 93 N CB 1.495 39.858 38.487 -0.207 0.000 1.139 93 N HN 0.058 nan 8.380 nan 0.000 0.465 94 V N 3.533 123.187 119.914 -0.433 0.000 2.311 94 V HA 0.363 4.483 4.120 0.000 0.000 0.275 94 V C -0.175 175.680 176.094 -0.399 0.000 1.022 94 V CA -0.658 61.335 62.300 -0.511 0.000 0.830 94 V CB 1.010 32.294 31.823 -0.899 0.000 1.012 94 V HN 0.349 nan 8.190 nan 0.000 0.452 95 V N 5.999 125.748 119.914 -0.276 0.000 2.715 95 V HA 0.552 4.672 4.120 0.000 0.000 0.310 95 V C -0.149 175.809 176.094 -0.226 0.000 1.054 95 V CA -0.723 61.402 62.300 -0.292 0.000 0.928 95 V CB 2.479 34.076 31.823 -0.376 0.000 1.007 95 V HN 0.626 nan 8.190 nan 0.000 0.437 96 I N 3.412 123.826 120.570 -0.259 0.000 2.354 96 I HA 0.468 4.638 4.170 0.000 0.000 0.292 96 I C -1.178 174.838 176.117 -0.170 0.000 0.989 96 I CA -0.340 60.896 61.300 -0.107 0.000 1.188 96 I CB 1.127 39.093 38.000 -0.057 0.000 1.342 96 I HN 0.536 nan 8.210 nan 0.000 0.457 97 Y N 3.760 124.101 120.300 0.070 0.000 2.485 97 Y HA 0.825 5.375 4.550 0.000 0.000 0.345 97 Y C 0.549 176.533 175.900 0.141 0.000 0.998 97 Y CA -0.649 57.498 58.100 0.077 0.000 1.059 97 Y CB 2.433 40.904 38.460 0.018 0.000 1.234 97 Y HN 0.637 nan 8.280 nan 0.000 0.461 98 G N 0.161 109.108 108.800 0.245 0.000 2.340 98 G HA2 0.400 4.360 3.960 0.000 0.000 0.298 98 G HA3 0.400 4.360 3.960 0.000 0.000 0.298 98 G C -0.901 173.952 174.900 -0.079 0.000 1.498 98 G CA -0.625 44.435 45.100 -0.068 0.000 0.847 98 G HN 0.666 nan 8.290 nan 0.000 0.594 99 T N -1.355 113.051 114.554 -0.247 0.000 2.833 99 T HA 0.585 4.935 4.350 0.000 0.000 0.292 99 T C 0.296 174.887 174.700 -0.181 0.000 1.031 99 T CA 0.047 61.877 62.100 -0.451 0.000 0.937 99 T CB 0.797 69.423 68.868 -0.405 0.000 1.256 99 T HN 0.817 nan 8.240 nan 0.000 0.551 100 D N 0.120 120.427 120.400 -0.154 0.000 2.425 100 D HA 0.083 4.724 4.640 0.000 0.000 0.247 100 D C 0.478 176.775 176.300 -0.005 0.000 1.147 100 D CA -0.625 53.346 54.000 -0.050 0.000 0.879 100 D CB 1.038 41.810 40.800 -0.047 0.000 1.179 100 D HN 0.333 nan 8.370 nan 0.000 0.456 101 R N 1.474 122.009 120.500 0.059 0.000 2.225 101 R HA 0.145 4.485 4.340 0.000 0.000 0.194 101 R C -0.084 176.342 176.300 0.210 0.000 0.957 101 R CA 0.048 56.209 56.100 0.101 0.000 1.042 101 R CB 0.094 30.450 30.300 0.093 0.000 1.004 101 R HN 0.735 nan 8.270 nan 0.000 0.509 102 W N -0.647 120.643 121.300 -0.017 0.000 3.248 102 W HA 0.570 5.230 4.660 0.000 0.000 0.311 102 W C -2.062 174.456 176.519 -0.001 0.000 1.258 102 W CA -0.620 56.721 57.345 -0.008 0.000 1.191 102 W CB 1.332 30.787 29.460 -0.007 0.000 1.389 102 W HN -0.009 nan 8.180 nan 0.000 0.561 103 A N 1.674 123.930 122.820 -0.940 0.000 2.589 103 A HA 0.493 4.813 4.320 0.000 0.000 0.296 103 A C 0.396 177.202 177.584 -1.297 0.000 1.062 103 A CA 0.013 51.507 52.037 -0.905 0.000 0.686 103 A CB 1.153 19.938 19.000 -0.358 0.000 1.282 103 A HN 1.024 nan 8.150 nan 0.000 0.404 104 T N -1.279 112.720 114.554 -0.926 0.000 2.867 104 T HA 0.321 4.671 4.350 0.000 0.000 0.268 104 T C 1.518 176.026 174.700 -0.320 0.000 1.057 104 T CA 1.396 63.163 62.100 -0.556 0.000 1.136 104 T CB -0.307 68.427 68.868 -0.224 0.000 0.874 104 T HN 2.688 nan 8.240 nan 0.000 0.466 105 G N 1.380 110.046 108.800 -0.224 0.000 2.165 105 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 105 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 105 G C 0.509 175.297 174.900 -0.186 0.000 1.035 105 G CA 0.487 45.522 45.100 -0.107 0.000 0.744 105 G HN 1.101 nan 8.290 nan 0.000 0.501 106 T N -1.746 112.720 114.554 -0.146 0.000 3.214 106 T HA 0.446 4.796 4.350 0.000 0.000 0.264 106 T C 0.769 175.368 174.700 -0.168 0.000 1.012 106 T CA 0.344 62.342 62.100 -0.171 0.000 0.901 106 T CB -0.316 68.499 68.868 -0.089 0.000 1.070 106 T HN 0.970 nan 8.240 nan 0.000 0.561 107 H N 0.789 119.813 119.070 -0.075 0.000 2.771 107 H HA 0.528 5.084 4.556 0.000 0.000 0.364 107 H C 0.701 175.994 175.328 -0.058 0.000 1.133 107 H CA -0.309 55.697 56.048 -0.069 0.000 1.423 107 H CB 0.219 29.933 29.762 -0.080 0.000 1.425 107 H HN 0.254 nan 8.280 nan 0.000 0.606 108 T N -0.105 114.465 114.554 0.027 0.000 2.892 108 T HA 0.730 5.080 4.350 0.000 0.000 0.280 108 T C 0.577 175.300 174.700 0.040 0.000 1.004 108 T CA -0.409 61.686 62.100 -0.008 0.000 0.950 108 T CB 1.492 70.350 68.868 -0.017 0.000 1.309 108 T HN 0.952 nan 8.240 nan 0.000 0.592 109 G N 0.000 108.807 108.800 0.011 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 45.108 45.100 0.014 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925