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 2v47_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MAHKKALAST RNGRDSQAKR LGVKRYEGQV VRAGNILVRQ RGTRFKPGKN DATA SEQUENCE VGMGRDFTLF ALVDGVVEFQ DRGRLGRYVH VRPLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N -0.859 121.961 122.820 0.000 0.000 1.525 2 A HA 0.065 4.385 4.320 0.000 0.000 0.318 2 A C 1.730 179.314 177.584 0.000 0.000 1.958 2 A CA 3.261 55.298 52.037 0.000 0.000 1.081 2 A CB -2.828 16.172 19.000 0.000 0.000 1.466 2 A HN 2.891 nan 8.150 nan 0.000 0.716 3 H N -1.089 117.981 119.070 0.000 0.000 2.408 3 H HA 0.931 5.487 4.556 0.000 0.000 0.345 3 H C 0.946 176.274 175.328 0.000 0.000 1.547 3 H CA 1.779 57.828 56.048 0.000 0.000 1.447 3 H CB 0.065 29.827 29.762 0.000 0.000 1.686 3 H HN 2.159 nan 8.280 nan 0.000 0.625 4 K N -1.690 118.710 120.400 0.000 0.000 2.797 4 K HA 0.753 5.073 4.320 0.000 0.000 0.296 4 K C 0.262 176.862 176.600 0.000 0.000 2.593 4 K CA 1.602 57.889 56.287 0.000 0.000 1.373 4 K CB -0.656 31.844 32.500 0.000 0.000 3.057 4 K HN 1.881 nan 8.250 nan 0.000 0.527 5 K N -0.466 119.935 120.400 0.000 0.000 2.580 5 K HA 0.835 5.155 4.320 0.000 0.000 0.258 5 K C -0.837 175.763 176.600 0.001 0.000 0.936 5 K CA 0.035 56.323 56.287 0.001 0.000 0.852 5 K CB 0.675 33.175 32.500 0.001 0.000 1.329 5 K HN 2.148 nan 8.250 nan 0.000 0.430 6 A N -0.562 122.258 122.820 0.001 0.000 2.602 6 A HA 1.236 5.556 4.320 0.000 0.000 0.290 6 A C -0.793 176.791 177.584 0.001 0.000 1.114 6 A CA 0.066 52.103 52.037 0.001 0.000 0.683 6 A CB 0.388 19.388 19.000 0.001 0.000 1.281 6 A HN 2.686 nan 8.150 nan 0.000 0.416 7 L N -2.310 118.913 121.223 0.001 0.000 3.172 7 L HA 0.995 5.335 4.340 0.000 0.000 0.278 7 L C -0.151 176.719 176.870 0.001 0.000 0.979 7 L CA 0.208 55.049 54.840 0.001 0.000 1.017 7 L CB 0.089 42.149 42.059 0.001 0.000 1.540 7 L HN 2.849 nan 8.230 nan 0.000 0.392 8 A N -0.703 122.117 122.820 0.001 0.000 4.208 8 A HA 1.181 5.501 4.320 0.000 0.000 0.243 8 A C 0.401 177.986 177.584 0.001 0.000 0.946 8 A CA 0.351 52.389 52.037 0.001 0.000 0.652 8 A CB 0.254 19.255 19.000 0.001 0.000 1.617 8 A HN 2.934 nan 8.150 nan 0.000 0.824 9 S N 0.229 115.930 115.700 0.001 0.000 2.594 9 S HA 0.647 5.117 4.470 0.000 0.000 0.322 9 S C -0.235 174.366 174.600 0.002 0.000 1.085 9 S CA -0.278 57.923 58.200 0.001 0.000 1.116 9 S CB 0.153 63.353 63.200 0.001 0.000 0.979 9 S HN 0.728 nan 8.310 nan 0.000 0.465 10 T N 1.772 116.327 114.554 0.002 0.000 2.925 10 T HA 0.777 5.127 4.350 0.000 0.000 0.285 10 T C 0.301 175.002 174.700 0.002 0.000 1.021 10 T CA -0.653 61.449 62.100 0.002 0.000 1.042 10 T CB 1.230 70.099 68.868 0.002 0.000 1.037 10 T HN 0.640 nan 8.240 nan 0.000 0.481 11 R N 1.459 121.961 120.500 0.002 0.000 2.502 11 R HA 0.136 4.476 4.340 0.000 0.000 0.178 11 R C -0.891 175.411 176.300 0.003 0.000 1.235 11 R CA -0.127 55.974 56.100 0.002 0.000 1.159 11 R CB -0.475 29.827 30.300 0.002 0.000 1.385 11 R HN 0.533 nan 8.270 nan 0.000 0.767 12 N N -0.825 117.876 118.700 0.003 0.000 1.986 12 N HA 0.059 4.799 4.740 0.000 0.000 0.227 12 N C 0.372 175.884 175.510 0.003 0.000 1.387 12 N CA 0.346 53.398 53.050 0.003 0.000 0.810 12 N CB 1.510 39.999 38.487 0.003 0.000 1.140 12 N HN 0.342 nan 8.380 nan 0.000 0.504 13 G N 1.461 110.263 108.800 0.003 0.000 2.789 13 G HA2 0.204 4.164 3.960 0.000 0.000 0.281 13 G HA3 0.204 4.164 3.960 0.000 0.000 0.281 13 G C 0.075 174.977 174.900 0.003 0.000 0.708 13 G CA 0.209 45.311 45.100 0.003 0.000 2.067 13 G HN 0.033 nan 8.290 nan 0.000 0.554 14 R N 0.610 121.113 120.500 0.004 0.000 2.643 14 R HA 0.469 4.809 4.340 0.000 0.000 0.269 14 R C -2.161 174.142 176.300 0.005 0.000 1.037 14 R CA -0.888 55.215 56.100 0.004 0.000 0.894 14 R CB 2.472 32.775 30.300 0.004 0.000 1.238 14 R HN 0.415 nan 8.270 nan 0.000 0.459 15 D N 0.337 120.740 120.400 0.005 0.000 2.301 15 D HA 0.042 4.682 4.640 0.000 0.000 0.187 15 D C -1.446 174.858 176.300 0.007 0.000 1.264 15 D CA -0.180 53.824 54.000 0.006 0.000 0.849 15 D CB 1.499 42.303 40.800 0.006 0.000 1.828 15 D HN 0.324 nan 8.370 nan 0.000 0.526 16 S N 3.568 119.272 115.700 0.008 0.000 2.457 16 S HA 0.123 4.593 4.470 0.000 0.000 0.294 16 S C 0.339 174.944 174.600 0.009 0.000 1.201 16 S CA -0.480 57.725 58.200 0.009 0.000 1.112 16 S CB 0.148 63.355 63.200 0.010 0.000 1.018 16 S HN 0.477 nan 8.310 nan 0.000 0.511 17 Q N 2.241 122.046 119.800 0.008 0.000 2.475 17 Q HA 0.006 4.346 4.340 0.000 0.000 0.375 17 Q C 0.228 176.234 176.000 0.009 0.000 1.282 17 Q CA 0.158 55.965 55.803 0.008 0.000 1.078 17 Q CB 0.149 28.891 28.738 0.007 0.000 1.227 17 Q HN 0.640 nan 8.270 nan 0.000 0.444 18 A N 2.540 125.365 122.820 0.009 0.000 2.561 18 A HA 0.020 4.340 4.320 0.000 0.000 0.234 18 A C 0.398 177.989 177.584 0.011 0.000 1.055 18 A CA -0.028 52.015 52.037 0.011 0.000 0.756 18 A CB 0.277 19.283 19.000 0.010 0.000 0.986 18 A HN 0.753 nan 8.150 nan 0.000 0.505 19 K N 1.920 122.328 120.400 0.014 0.000 2.373 19 K HA 0.039 4.359 4.320 0.000 0.000 0.200 19 K C -0.053 176.555 176.600 0.014 0.000 1.054 19 K CA -0.075 56.221 56.287 0.014 0.000 1.065 19 K CB 0.164 32.675 32.500 0.019 0.000 0.886 19 K HN 0.884 nan 8.250 nan 0.000 0.546 20 R N 1.851 122.360 120.500 0.014 0.000 2.485 20 R HA -0.196 4.144 4.340 0.000 0.000 0.271 20 R C -0.322 175.986 176.300 0.013 0.000 0.970 20 R CA 0.560 56.669 56.100 0.014 0.000 0.849 20 R CB -2.907 27.401 30.300 0.013 0.000 2.213 20 R HN 0.194 nan 8.270 nan 0.000 0.527 21 L N 0.506 121.738 121.223 0.014 0.000 2.902 21 L HA 0.818 5.158 4.340 0.000 0.000 0.229 21 L C 1.616 178.486 176.870 0.000 0.000 1.324 21 L CA -0.445 54.400 54.840 0.008 0.000 1.230 21 L CB 0.575 42.643 42.059 0.016 0.000 2.134 21 L HN 0.853 nan 8.230 nan 0.000 0.567 22 G N -0.713 108.077 108.800 -0.018 0.000 2.378 22 G HA2 -0.089 3.871 3.960 0.000 0.000 0.198 22 G HA3 -0.089 3.871 3.960 0.000 0.000 0.198 22 G C -1.225 173.596 174.900 -0.132 0.000 1.223 22 G CA -0.495 44.579 45.100 -0.043 0.000 1.088 22 G HN 0.409 nan 8.290 nan 0.000 0.530 23 V N 1.371 121.156 119.914 -0.215 0.000 2.966 23 V HA 0.701 4.821 4.120 0.000 0.000 0.317 23 V C 0.697 176.528 176.094 -0.439 0.000 1.070 23 V CA -0.148 61.916 62.300 -0.392 0.000 1.008 23 V CB 1.762 33.228 31.823 -0.595 0.000 1.070 23 V HN 0.787 nan 8.190 nan 0.000 0.457 24 K N 1.053 121.223 120.400 -0.383 0.000 2.424 24 K HA 0.309 4.629 4.320 0.000 0.000 0.198 24 K C 0.399 176.833 176.600 -0.278 0.000 1.190 24 K CA 0.091 56.221 56.287 -0.261 0.000 0.935 24 K CB 0.371 32.796 32.500 -0.126 0.000 1.087 24 K HN 0.306 nan 8.250 nan 0.000 0.524 25 R N 0.713 121.039 120.500 -0.289 0.000 2.320 25 R HA 0.330 4.670 4.340 0.000 0.000 0.319 25 R C -1.084 175.146 176.300 -0.117 0.000 0.969 25 R CA -0.374 55.636 56.100 -0.150 0.000 0.857 25 R CB 0.298 30.550 30.300 -0.079 0.000 1.160 25 R HN -0.045 nan 8.270 nan 0.000 0.491 26 Y N 0.391 120.787 120.300 0.159 0.000 2.326 26 Y HA 0.158 4.708 4.550 0.000 0.000 0.324 26 Y C 0.995 177.112 175.900 0.362 0.000 1.291 26 Y CA -0.547 57.720 58.100 0.278 0.000 1.348 26 Y CB 0.668 39.177 38.460 0.081 0.000 1.294 26 Y HN 0.445 nan 8.280 nan 0.000 0.525 27 E N 1.038 121.722 120.200 0.808 0.000 2.729 27 E HA 0.115 4.465 4.350 0.000 0.000 0.246 27 E C 0.495 177.257 176.600 0.270 0.000 0.984 27 E CA 1.122 57.857 56.400 0.557 0.000 0.951 27 E CB -0.387 29.625 29.700 0.519 0.000 0.914 27 E HN 0.886 nan 8.360 nan 0.000 0.509 28 G N 3.750 112.664 108.800 0.190 0.000 2.167 28 G HA2 -0.234 3.726 3.960 0.000 0.000 0.194 28 G HA3 -0.234 3.726 3.960 0.000 0.000 0.194 28 G C -0.316 174.644 174.900 0.101 0.000 1.027 28 G CA -0.091 45.083 45.100 0.124 0.000 0.717 28 G HN 0.536 nan 8.290 nan 0.000 0.501 29 Q N -0.601 119.257 119.800 0.097 0.000 2.342 29 Q HA 0.597 4.937 4.340 0.000 0.000 0.267 29 Q C 0.075 176.104 176.000 0.048 0.000 1.038 29 Q CA -1.066 54.781 55.803 0.074 0.000 0.832 29 Q CB 2.940 31.727 28.738 0.083 0.000 1.323 29 Q HN 0.168 nan 8.270 nan 0.000 0.448 30 V N 3.238 123.176 119.914 0.040 0.000 2.381 30 V HA 0.090 4.210 4.120 0.000 0.000 0.257 30 V C 0.258 176.367 176.094 0.024 0.000 1.057 30 V CA -0.301 62.017 62.300 0.030 0.000 1.013 30 V CB -0.328 31.511 31.823 0.027 0.000 1.069 30 V HN 0.539 nan 8.190 nan 0.000 0.484 31 V N 3.691 123.616 119.914 0.019 0.000 2.837 31 V HA 0.663 4.783 4.120 0.000 0.000 0.310 31 V C 0.385 176.490 176.094 0.018 0.000 1.059 31 V CA -0.907 61.403 62.300 0.015 0.000 1.004 31 V CB 1.566 33.393 31.823 0.007 0.000 1.045 31 V HN 0.712 nan 8.190 nan 0.000 0.465 32 R N 2.002 122.514 120.500 0.020 0.000 2.722 32 R HA 0.785 5.125 4.340 0.000 0.000 0.210 32 R C -0.041 176.277 176.300 0.030 0.000 1.453 32 R CA -0.307 55.806 56.100 0.020 0.000 0.964 32 R CB 0.560 30.868 30.300 0.014 0.000 2.311 32 R HN 0.911 nan 8.270 nan 0.000 0.517 33 A N 0.308 123.144 122.820 0.027 0.000 2.294 33 A HA 0.489 4.809 4.320 0.000 0.000 0.316 33 A C 0.511 178.116 177.584 0.035 0.000 1.359 33 A CA 0.293 52.353 52.037 0.039 0.000 0.956 33 A CB -0.024 18.992 19.000 0.026 0.000 1.155 33 A HN 0.823 nan 8.150 nan 0.000 0.544 34 G N 2.130 110.976 108.800 0.077 0.000 2.179 34 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 34 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 34 G C 0.004 174.923 174.900 0.033 0.000 0.990 34 G CA -0.200 44.922 45.100 0.036 0.000 0.646 34 G HN 0.671 nan 8.290 nan 0.000 0.517 35 N N 1.348 120.085 118.700 0.061 0.000 2.452 35 N HA 0.315 5.055 4.740 0.000 0.000 0.266 35 N C 1.123 176.685 175.510 0.087 0.000 1.209 35 N CA 0.454 53.529 53.050 0.041 0.000 0.929 35 N CB 0.693 39.194 38.487 0.023 0.000 1.063 35 N HN 0.797 nan 8.380 nan 0.000 0.472 36 I N -0.123 120.484 120.570 0.063 0.000 2.588 36 I HA 0.059 4.229 4.170 0.000 0.000 0.283 36 I C 0.572 176.701 176.117 0.020 0.000 1.119 36 I CA -0.155 61.208 61.300 0.106 0.000 1.419 36 I CB 0.532 38.568 38.000 0.060 0.000 1.394 36 I HN 0.368 nan 8.210 nan 0.000 0.562 37 L N 6.165 127.383 121.223 -0.008 0.000 2.575 37 L HA 0.372 4.712 4.340 0.000 0.000 0.228 37 L C -0.059 176.713 176.870 -0.163 0.000 1.075 37 L CA 0.116 54.886 54.840 -0.116 0.000 0.867 37 L CB 0.292 42.248 42.059 -0.172 0.000 1.097 37 L HN 0.593 nan 8.230 nan 0.000 0.485 38 V N -1.155 118.697 119.914 -0.104 0.000 3.120 38 V HA 0.545 4.665 4.120 0.000 0.000 0.303 38 V C -1.039 175.034 176.094 -0.035 0.000 1.238 38 V CA -0.904 61.322 62.300 -0.124 0.000 1.008 38 V CB 2.380 34.088 31.823 -0.191 0.000 1.064 38 V HN -0.027 nan 8.190 nan 0.000 0.434 39 R N 2.914 123.391 120.500 -0.039 0.000 2.502 39 R HA 0.665 5.005 4.340 0.000 0.000 0.300 39 R C -1.187 175.125 176.300 0.020 0.000 0.984 39 R CA -0.440 55.669 56.100 0.016 0.000 0.882 39 R CB 2.171 32.475 30.300 0.008 0.000 1.180 39 R HN 1.041 nan 8.270 nan 0.000 0.444 40 Q N 1.488 121.330 119.800 0.069 0.000 2.320 40 Q HA 0.460 4.800 4.340 0.000 0.000 0.272 40 Q C -0.025 176.028 176.000 0.088 0.000 1.023 40 Q CA -1.046 54.782 55.803 0.042 0.000 0.855 40 Q CB 1.792 30.528 28.738 -0.003 0.000 1.367 40 Q HN 0.126 nan 8.270 nan 0.000 0.406 41 R N 1.077 121.612 120.500 0.058 0.000 2.148 41 R HA 0.151 4.491 4.340 0.000 0.000 0.223 41 R C 0.711 177.050 176.300 0.065 0.000 1.088 41 R CA 1.215 57.392 56.100 0.130 0.000 0.985 41 R CB -0.307 30.041 30.300 0.080 0.000 0.880 41 R HN 0.718 nan 8.270 nan 0.000 0.451 42 G N -1.033 107.609 108.800 -0.264 0.000 2.644 42 G HA2 0.206 4.166 3.960 0.000 0.000 0.307 42 G HA3 0.206 4.166 3.960 0.000 0.000 0.307 42 G C -0.763 173.396 174.900 -1.234 0.000 1.250 42 G CA -0.397 44.312 45.100 -0.651 0.000 0.996 42 G HN -0.022 nan 8.290 nan 0.000 0.489 43 T N 0.735 114.522 114.554 -1.278 0.000 3.843 43 T HA 0.137 4.487 4.350 0.000 0.000 0.227 43 T C 1.839 176.332 174.700 -0.345 0.000 1.043 43 T CA -0.362 61.247 62.100 -0.819 0.000 1.012 43 T CB -0.610 68.026 68.868 -0.386 0.000 1.279 43 T HN 0.382 nan 8.240 nan 0.000 0.730 44 R N 1.050 121.407 120.500 -0.237 0.000 2.097 44 R HA -0.018 4.322 4.340 0.000 0.000 0.236 44 R C 0.280 176.498 176.300 -0.137 0.000 1.135 44 R CA 1.239 57.279 56.100 -0.099 0.000 0.934 44 R CB -0.468 29.897 30.300 0.109 0.000 0.846 44 R HN 0.450 nan 8.270 nan 0.000 0.431 45 F N 0.856 120.717 119.950 -0.150 0.000 2.397 45 F HA 0.339 4.866 4.527 0.000 0.000 0.331 45 F C 0.650 176.314 175.800 -0.228 0.000 1.090 45 F CA -0.500 57.416 58.000 -0.140 0.000 1.065 45 F CB 1.065 40.033 39.000 -0.052 0.000 1.184 45 F HN -0.298 nan 8.300 nan 0.000 0.499 46 K N 3.706 123.962 120.400 -0.239 0.000 2.156 46 K HA 0.403 4.723 4.320 0.000 0.000 0.250 46 K C -2.583 173.840 176.600 -0.296 0.000 0.955 46 K CA -1.911 54.128 56.287 -0.413 0.000 0.855 46 K CB 1.358 33.268 32.500 -0.984 0.000 1.101 46 K HN 0.266 nan 8.250 nan 0.000 0.434 47 P HA -0.013 nan 4.420 nan 0.000 0.268 47 P C -0.495 176.863 177.300 0.098 0.000 1.205 47 P CA 0.081 63.139 63.100 -0.071 0.000 0.771 47 P CB 1.212 32.870 31.700 -0.069 0.000 0.858 48 G N 3.223 112.114 108.800 0.151 0.000 3.310 48 G HA2 0.270 4.230 3.960 0.000 0.000 0.176 48 G HA3 0.270 4.230 3.960 0.000 0.000 0.176 48 G C -0.639 174.456 174.900 0.325 0.000 1.307 48 G CA -0.546 44.878 45.100 0.539 0.000 0.935 48 G HN 0.363 nan 8.290 nan 0.000 0.628 49 K N 1.765 122.357 120.400 0.319 0.000 2.312 49 K HA 0.185 4.505 4.320 0.000 0.000 0.287 49 K C -0.421 176.205 176.600 0.044 0.000 1.062 49 K CA -0.081 56.239 56.287 0.056 0.000 0.934 49 K CB 0.461 32.923 32.500 -0.062 0.000 1.027 49 K HN 0.478 nan 8.250 nan 0.000 0.478 50 N N 0.085 118.791 118.700 0.009 0.000 2.747 50 N HA -0.156 4.584 4.740 0.000 0.000 0.249 50 N C -1.122 174.358 175.510 -0.050 0.000 1.107 50 N CA 0.584 53.631 53.050 -0.006 0.000 0.707 50 N CB -1.458 37.033 38.487 0.007 0.000 1.054 50 N HN 0.157 nan 8.380 nan 0.000 0.555 51 V N -0.310 119.547 119.914 -0.095 0.000 2.483 51 V HA 0.801 4.921 4.120 0.000 0.000 0.297 51 V C 0.957 176.825 176.094 -0.377 0.000 1.027 51 V CA -0.456 61.691 62.300 -0.256 0.000 0.855 51 V CB 1.997 33.700 31.823 -0.200 0.000 0.995 51 V HN 0.315 nan 8.190 nan 0.000 0.424 52 G N 3.690 111.992 108.800 -0.830 0.000 2.509 52 G HA2 0.773 4.733 3.960 0.000 0.000 0.328 52 G HA3 0.773 4.733 3.960 0.000 0.000 0.328 52 G C -0.889 173.457 174.900 -0.924 0.000 1.194 52 G CA -0.639 44.021 45.100 -0.733 0.000 0.967 52 G HN 0.583 nan 8.290 nan 0.000 0.488 53 M N 1.217 120.699 119.600 -0.197 0.000 2.255 53 M HA 0.478 4.958 4.480 0.000 0.000 0.275 53 M C -0.692 175.695 176.300 0.145 0.000 1.050 53 M CA -0.448 54.871 55.300 0.031 0.000 0.978 53 M CB 1.503 34.102 32.600 -0.002 0.000 1.761 53 M HN 0.771 nan 8.290 nan 0.000 0.479 54 G N 3.031 111.962 108.800 0.217 0.000 2.471 54 G HA2 0.557 4.517 3.960 0.000 0.000 0.332 54 G HA3 0.557 4.517 3.960 0.000 0.000 0.332 54 G C 0.300 175.184 174.900 -0.028 0.000 1.176 54 G CA -0.630 44.520 45.100 0.083 0.000 0.949 54 G HN 1.000 nan 8.290 nan 0.000 0.488 55 R N -0.073 120.372 120.500 -0.091 0.000 2.310 55 R HA -0.310 4.030 4.340 0.000 0.000 0.188 55 R C 1.452 177.615 176.300 -0.229 0.000 1.034 55 R CA 2.493 58.496 56.100 -0.161 0.000 0.330 55 R CB -0.750 29.496 30.300 -0.089 0.000 0.678 55 R HN 0.713 nan 8.270 nan 0.000 0.243 56 D N 0.946 121.295 120.400 -0.085 0.000 2.644 56 D HA -0.066 4.574 4.640 0.000 0.000 0.252 56 D C -0.046 176.333 176.300 0.133 0.000 1.254 56 D CA 0.092 54.094 54.000 0.003 0.000 0.884 56 D CB -0.730 40.097 40.800 0.046 0.000 1.034 56 D HN 0.416 nan 8.370 nan 0.000 0.473 57 F N -1.058 118.912 119.950 0.033 0.000 3.087 57 F HA -0.286 4.241 4.527 0.000 0.000 0.286 57 F C 0.723 176.545 175.800 0.037 0.000 0.810 57 F CA 0.930 58.947 58.000 0.029 0.000 1.024 57 F CB -2.608 36.405 39.000 0.022 0.000 1.278 57 F HN -0.000 nan 8.300 nan 0.000 0.433 58 T N 2.687 117.359 114.554 0.197 0.000 2.871 58 T HA 0.308 4.658 4.350 0.000 0.000 0.296 58 T C 0.555 175.380 174.700 0.208 0.000 0.998 58 T CA 0.072 62.279 62.100 0.177 0.000 1.162 58 T CB 0.361 69.323 68.868 0.156 0.000 0.947 58 T HN 0.116 nan 8.240 nan 0.000 0.536 59 L N 5.340 126.631 121.223 0.114 0.000 2.317 59 L HA 0.773 5.113 4.340 0.000 0.000 0.281 59 L C -0.358 176.531 176.870 0.031 0.000 1.024 59 L CA -0.937 53.885 54.840 -0.029 0.000 0.810 59 L CB 0.979 42.983 42.059 -0.093 0.000 1.240 59 L HN 0.699 nan 8.230 nan 0.000 0.427 60 F N 0.675 120.597 119.950 -0.047 0.000 2.713 60 F HA 0.837 5.364 4.527 0.000 0.000 0.311 60 F C -0.610 175.164 175.800 -0.044 0.000 1.141 60 F CA -1.268 56.700 58.000 -0.053 0.000 0.939 60 F CB 0.947 39.924 39.000 -0.037 0.000 1.325 60 F HN 0.428 nan 8.300 nan 0.000 0.453 61 A N 1.581 124.484 122.820 0.138 0.000 2.322 61 A HA 0.661 4.981 4.320 0.000 0.000 0.269 61 A C 0.095 177.817 177.584 0.230 0.000 1.094 61 A CA -0.569 51.509 52.037 0.068 0.000 0.807 61 A CB 0.576 19.605 19.000 0.048 0.000 1.047 61 A HN 0.987 nan 8.150 nan 0.000 0.487 62 L N 1.204 122.496 121.223 0.114 0.000 2.515 62 L HA 0.204 4.544 4.340 0.000 0.000 0.223 62 L C 0.055 176.982 176.870 0.094 0.000 1.079 62 L CA 0.396 55.329 54.840 0.155 0.000 0.857 62 L CB 0.472 42.588 42.059 0.095 0.000 1.050 62 L HN 0.674 nan 8.230 nan 0.000 0.476 63 V N -4.490 115.461 119.914 0.061 0.000 2.932 63 V HA 0.465 4.585 4.120 0.000 0.000 0.307 63 V C -1.164 174.950 176.094 0.033 0.000 1.147 63 V CA -1.275 61.050 62.300 0.042 0.000 0.951 63 V CB 1.744 33.584 31.823 0.030 0.000 1.031 63 V HN -0.046 nan 8.190 nan 0.000 0.426 64 D N 2.057 122.473 120.400 0.028 0.000 2.563 64 D HA 0.476 5.116 4.640 0.000 0.000 0.229 64 D C 0.714 177.026 176.300 0.020 0.000 1.159 64 D CA 2.297 56.311 54.000 0.023 0.000 0.869 64 D CB 0.606 41.417 40.800 0.019 0.000 1.203 64 D HN 1.408 nan 8.370 nan 0.000 0.478 65 G N -1.011 107.801 108.800 0.019 0.000 2.404 65 G HA2 0.368 4.328 3.960 0.000 0.000 0.253 65 G HA3 0.368 4.328 3.960 0.000 0.000 0.253 65 G C -1.670 173.242 174.900 0.020 0.000 1.253 65 G CA -0.523 44.588 45.100 0.019 0.000 0.917 65 G HN 0.499 nan 8.290 nan 0.000 0.480 66 V N 0.167 120.095 119.914 0.023 0.000 2.823 66 V HA 0.618 4.738 4.120 0.000 0.000 0.312 66 V C 0.463 176.567 176.094 0.017 0.000 1.072 66 V CA -0.759 61.558 62.300 0.029 0.000 0.937 66 V CB 1.786 33.634 31.823 0.042 0.000 1.013 66 V HN 0.782 nan 8.190 nan 0.000 0.430 67 V N 2.948 122.874 119.914 0.019 0.000 2.740 67 V HA 0.314 4.434 4.120 0.000 0.000 0.303 67 V C 0.117 176.218 176.094 0.012 0.000 1.054 67 V CA 0.264 62.548 62.300 -0.027 0.000 1.106 67 V CB 0.916 32.761 31.823 0.036 0.000 0.957 67 V HN 0.998 nan 8.190 nan 0.000 0.486 68 E N 2.935 123.061 120.200 -0.124 0.000 2.397 68 E HA 0.474 4.824 4.350 0.000 0.000 0.293 68 E C -2.021 174.470 176.600 -0.182 0.000 0.930 68 E CA -0.568 55.835 56.400 0.006 0.000 0.793 68 E CB 1.246 31.001 29.700 0.093 0.000 1.259 68 E HN 0.435 nan 8.360 nan 0.000 0.406 69 F N 2.191 122.155 119.950 0.023 0.000 2.480 69 F HA 0.437 4.964 4.527 0.000 0.000 0.329 69 F C 0.658 176.478 175.800 0.033 0.000 1.091 69 F CA -0.575 57.438 58.000 0.021 0.000 0.972 69 F CB 1.843 40.932 39.000 0.148 0.000 1.150 69 F HN 0.434 nan 8.300 nan 0.000 0.467 70 Q N 0.787 120.703 119.800 0.192 0.000 2.527 70 Q HA 0.435 4.776 4.340 0.000 0.000 0.220 70 Q C -1.751 174.349 176.000 0.167 0.000 1.014 70 Q CA -0.733 55.183 55.803 0.188 0.000 0.978 70 Q CB 1.987 30.862 28.738 0.229 0.000 1.245 70 Q HN 0.647 nan 8.270 nan 0.000 0.513 71 D N 0.105 120.578 120.400 0.121 0.000 2.365 71 D HA 0.214 4.854 4.640 0.000 0.000 0.235 71 D C -1.016 175.321 176.300 0.061 0.000 1.368 71 D CA -0.159 53.886 54.000 0.076 0.000 1.001 71 D CB 0.845 41.671 40.800 0.043 0.000 1.364 71 D HN 0.555 nan 8.370 nan 0.000 0.577 72 R N 2.214 122.765 120.500 0.083 0.000 2.609 72 R HA 0.335 4.675 4.340 0.000 0.000 0.326 72 R C 1.445 177.769 176.300 0.039 0.000 1.090 72 R CA 0.132 56.262 56.100 0.050 0.000 1.072 72 R CB 0.647 30.980 30.300 0.056 0.000 1.330 72 R HN 0.635 nan 8.270 nan 0.000 0.572 73 G N 2.457 111.270 108.800 0.022 0.000 2.699 73 G HA2 -0.413 3.547 3.960 0.000 0.000 0.347 73 G HA3 -0.413 3.547 3.960 0.000 0.000 0.347 73 G C 0.741 175.645 174.900 0.006 0.000 1.225 73 G CA 0.413 45.516 45.100 0.004 0.000 0.973 73 G HN 0.343 nan 8.290 nan 0.000 0.551 74 R N 0.966 121.470 120.500 0.007 0.000 2.386 74 R HA 0.319 4.659 4.340 0.000 0.000 0.216 74 R C 1.731 178.045 176.300 0.023 0.000 1.119 74 R CA 0.590 56.694 56.100 0.008 0.000 1.158 74 R CB -0.774 29.529 30.300 0.004 0.000 1.057 74 R HN 0.550 nan 8.270 nan 0.000 0.489 75 L N -1.865 119.386 121.223 0.046 0.000 2.854 75 L HA 0.298 4.638 4.340 0.000 0.000 0.249 75 L C 0.232 177.190 176.870 0.147 0.000 1.091 75 L CA 0.459 55.353 54.840 0.090 0.000 0.935 75 L CB 0.721 42.835 42.059 0.092 0.000 1.367 75 L HN 0.383 nan 8.230 nan 0.000 0.524 76 G N 0.865 109.739 108.800 0.123 0.000 2.375 76 G HA2 -0.031 3.929 3.960 0.000 0.000 0.663 76 G HA3 -0.031 3.929 3.960 0.000 0.000 0.663 76 G C -1.297 173.672 174.900 0.115 0.000 1.391 76 G CA -0.985 44.147 45.100 0.054 0.000 0.949 76 G HN 0.088 nan 8.290 nan 0.000 0.646 77 R N 0.122 120.545 120.500 -0.128 0.000 2.308 77 R HA 0.563 4.903 4.340 0.000 0.000 0.305 77 R C -0.929 175.313 176.300 -0.097 0.000 1.053 77 R CA -0.315 55.711 56.100 -0.124 0.000 0.957 77 R CB 0.873 30.843 30.300 -0.550 0.000 1.022 77 R HN 0.467 nan 8.270 nan 0.000 0.461 78 Y N 0.547 120.825 120.300 -0.036 0.000 2.549 78 Y HA 0.466 5.016 4.550 0.000 0.000 0.339 78 Y C 0.009 175.755 175.900 -0.257 0.000 1.053 78 Y CA -1.018 57.033 58.100 -0.082 0.000 1.105 78 Y CB 2.026 40.476 38.460 -0.016 0.000 1.258 78 Y HN 0.175 nan 8.280 nan 0.000 0.478 79 V N 3.402 123.147 119.914 -0.281 0.000 2.525 79 V HA 0.413 4.533 4.120 0.000 0.000 0.299 79 V C -0.649 175.157 176.094 -0.480 0.000 1.034 79 V CA -0.873 61.116 62.300 -0.519 0.000 0.863 79 V CB 1.223 32.753 31.823 -0.488 0.000 0.999 79 V HN 0.779 nan 8.190 nan 0.000 0.423 80 H N 2.857 121.862 119.070 -0.107 0.000 2.771 80 H HA 0.776 5.332 4.556 0.000 0.000 0.344 80 H C -1.023 174.248 175.328 -0.095 0.000 1.260 80 H CA -1.024 54.982 56.048 -0.070 0.000 1.276 80 H CB 2.322 32.074 29.762 -0.016 0.000 1.881 80 H HN 0.368 nan 8.280 nan 0.000 0.615 81 V N 1.453 121.416 119.914 0.082 0.000 2.357 81 V HA 0.203 4.323 4.120 0.000 0.000 0.281 81 V C 0.478 176.595 176.094 0.037 0.000 1.015 81 V CA -0.871 61.444 62.300 0.025 0.000 0.827 81 V CB 1.209 33.034 31.823 0.003 0.000 1.018 81 V HN 0.597 nan 8.190 nan 0.000 0.432 82 R N 7.389 127.914 120.500 0.040 0.000 2.402 82 R HA 0.153 4.494 4.340 0.000 0.000 0.331 82 R C -2.087 174.227 176.300 0.023 0.000 1.040 82 R CA -1.182 54.938 56.100 0.034 0.000 0.980 82 R CB 0.618 30.942 30.300 0.041 0.000 0.967 82 R HN 0.427 nan 8.270 nan 0.000 0.440 83 P HA -0.089 nan 4.420 nan 0.000 0.252 83 P C -0.040 177.268 177.300 0.014 0.000 1.183 83 P CA -0.040 63.068 63.100 0.014 0.000 0.973 83 P CB -0.130 31.575 31.700 0.009 0.000 0.990 84 L N 2.221 123.454 121.223 0.016 0.000 2.347 84 L HA 0.453 4.793 4.340 0.000 0.000 0.249 84 L C 0.338 177.216 176.870 0.013 0.000 1.260 84 L CA 0.184 55.034 54.840 0.016 0.000 0.815 84 L CB -1.383 40.687 42.059 0.017 0.000 1.096 84 L HN 0.470 nan 8.230 nan 0.000 0.604 85 A N 0.000 122.828 122.820 0.013 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.044 52.037 0.011 0.000 0.836 85 A CB 0.000 19.006 19.000 0.010 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486