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 3ohk_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MAHKKGLGST 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 1.296 124.116 122.820 0.000 0.000 2.578 2 A HA 0.353 4.673 4.320 0.000 0.000 0.298 2 A C 0.284 177.868 177.584 0.000 0.000 1.472 2 A CA 1.772 53.809 52.037 0.000 0.000 0.734 2 A CB -3.193 15.807 19.000 0.000 0.000 1.091 2 A HN 2.894 nan 8.150 nan 0.000 0.426 3 H N -1.001 118.070 119.070 0.000 0.000 2.582 3 H HA 0.859 5.415 4.556 0.000 0.000 0.345 3 H C 0.515 175.843 175.328 0.000 0.000 1.104 3 H CA 1.089 57.137 56.048 0.000 0.000 1.390 3 H CB 0.480 30.242 29.762 0.000 0.000 1.461 3 H HN 1.847 nan 8.280 nan 0.000 0.551 4 K N 0.307 120.707 120.400 0.000 0.000 2.879 4 K HA 0.901 5.221 4.320 0.000 0.000 0.287 4 K C 0.875 177.475 176.600 0.000 0.000 0.988 4 K CA 0.553 56.840 56.287 0.000 0.000 1.528 4 K CB -0.636 31.864 32.500 0.000 0.000 2.046 4 K HN 1.905 nan 8.250 nan 0.000 0.785 5 K N -0.284 120.116 120.400 0.000 0.000 2.318 5 K HA 0.468 4.788 4.320 0.000 0.000 0.288 5 K C -0.052 176.548 176.600 0.000 0.000 1.661 5 K CA 0.025 56.312 56.287 0.000 0.000 0.879 5 K CB -0.133 32.367 32.500 0.000 0.000 1.414 5 K HN 1.551 nan 8.250 nan 0.000 0.435 6 G N -0.198 108.602 108.800 0.000 0.000 2.476 6 G HA2 0.922 4.882 3.960 0.000 0.000 0.286 6 G HA3 0.922 4.882 3.960 0.000 0.000 0.286 6 G C 0.152 175.053 174.900 0.000 0.000 1.177 6 G CA 0.196 45.296 45.100 0.000 0.000 0.870 6 G HN 1.862 nan 8.290 nan 0.000 0.528 7 L N 0.145 121.368 121.223 0.000 0.000 2.385 7 L HA 0.905 5.245 4.340 0.000 0.000 0.273 7 L C 0.635 177.505 176.870 0.000 0.000 0.990 7 L CA -0.477 54.364 54.840 0.000 0.000 0.821 7 L CB 1.809 43.868 42.059 0.000 0.000 1.279 7 L HN 1.125 nan 8.230 nan 0.000 0.412 8 G N 1.234 110.034 108.800 0.000 0.000 3.058 8 G HA2 0.565 4.525 3.960 0.000 0.000 0.316 8 G HA3 0.565 4.525 3.960 0.000 0.000 0.316 8 G C 0.773 175.673 174.900 0.000 0.000 0.951 8 G CA 0.734 45.834 45.100 0.000 0.000 1.535 8 G HN 1.712 nan 8.290 nan 0.000 0.500 9 S N 1.230 116.930 115.700 0.000 0.000 2.754 9 S HA 0.209 4.679 4.470 0.000 0.000 0.223 9 S C 1.232 175.832 174.600 0.000 0.000 0.951 9 S CA -0.097 58.104 58.200 0.000 0.000 0.954 9 S CB -0.157 63.044 63.200 0.000 0.000 0.780 9 S HN 0.374 nan 8.310 nan 0.000 0.509 10 T N 1.413 115.967 114.554 0.000 0.000 2.761 10 T HA 0.220 4.570 4.350 0.000 0.000 0.287 10 T C 0.988 175.688 174.700 0.000 0.000 0.931 10 T CA -0.003 62.097 62.100 0.000 0.000 1.164 10 T CB 0.834 69.703 68.868 0.000 0.000 0.876 10 T HN 0.438 nan 8.240 nan 0.000 0.534 11 R N 2.022 122.523 120.500 0.000 0.000 2.334 11 R HA 0.192 4.532 4.340 0.000 0.000 0.212 11 R C 1.112 177.412 176.300 0.000 0.000 0.897 11 R CA 0.026 56.127 56.100 0.000 0.000 1.056 11 R CB 0.325 30.625 30.300 0.000 0.000 1.046 11 R HN 0.347 nan 8.270 nan 0.000 0.513 12 N N -0.140 118.560 118.700 0.000 0.000 2.235 12 N HA 0.080 4.820 4.740 0.000 0.000 0.209 12 N C 0.078 175.588 175.510 0.001 0.000 1.122 12 N CA 0.189 53.239 53.050 0.000 0.000 0.845 12 N CB 0.972 39.459 38.487 0.000 0.000 1.004 12 N HN 0.117 nan 8.380 nan 0.000 0.499 13 G N 0.587 109.387 108.800 0.001 0.000 2.491 13 G HA2 0.414 4.374 3.960 0.000 0.000 0.238 13 G HA3 0.414 4.374 3.960 0.000 0.000 0.238 13 G C -0.044 174.857 174.900 0.001 0.000 1.277 13 G CA 0.037 45.138 45.100 0.001 0.000 0.851 13 G HN 0.269 nan 8.290 nan 0.000 0.573 14 R N -0.042 120.459 120.500 0.001 0.000 8.268 14 R HA 0.133 4.473 4.340 0.000 0.000 0.243 14 R C -2.141 174.160 176.300 0.001 0.000 0.833 14 R CA -0.283 55.817 56.100 0.001 0.000 2.008 14 R CB -0.050 30.250 30.300 0.001 0.000 1.137 14 R HN 0.863 nan 8.270 nan 0.000 0.986 15 D N 0.695 121.096 120.400 0.001 0.000 2.706 15 D HA 0.386 5.026 4.640 0.000 0.000 0.227 15 D C -0.940 175.361 176.300 0.002 0.000 1.233 15 D CA -0.150 53.850 54.000 0.001 0.000 0.768 15 D CB 2.015 42.816 40.800 0.002 0.000 1.490 15 D HN 0.329 nan 8.370 nan 0.000 0.458 16 S N 0.503 116.204 115.700 0.002 0.000 2.617 16 S HA 0.334 4.804 4.470 0.000 0.000 0.259 16 S C -0.345 174.257 174.600 0.002 0.000 1.301 16 S CA -0.670 57.531 58.200 0.002 0.000 0.984 16 S CB 0.524 63.725 63.200 0.002 0.000 0.954 16 S HN 0.379 nan 8.310 nan 0.000 0.572 17 Q N 0.594 120.395 119.800 0.003 0.000 2.256 17 Q HA 0.671 5.011 4.340 0.000 0.000 0.257 17 Q C -0.519 175.483 176.000 0.004 0.000 0.936 17 Q CA -0.996 54.809 55.803 0.003 0.000 0.903 17 Q CB 1.021 29.760 28.738 0.002 0.000 1.263 17 Q HN 0.659 nan 8.270 nan 0.000 0.440 18 A N 2.984 125.807 122.820 0.004 0.000 2.610 18 A HA -0.135 4.185 4.320 0.000 0.000 0.250 18 A C 0.573 178.160 177.584 0.005 0.000 0.978 18 A CA 0.270 52.310 52.037 0.005 0.000 0.827 18 A CB 0.063 19.067 19.000 0.006 0.000 0.867 18 A HN 0.683 nan 8.150 nan 0.000 0.495 19 K N 1.812 122.215 120.400 0.006 0.000 2.404 19 K HA 0.009 4.329 4.320 0.000 0.000 0.194 19 K C 0.259 176.863 176.600 0.006 0.000 1.023 19 K CA 0.063 56.354 56.287 0.006 0.000 1.094 19 K CB 0.130 32.634 32.500 0.007 0.000 0.841 19 K HN 0.814 nan 8.250 nan 0.000 0.523 20 R N 0.729 121.233 120.500 0.007 0.000 3.251 20 R HA -0.197 4.143 4.340 0.000 0.000 0.249 20 R C 0.035 176.339 176.300 0.005 0.000 0.949 20 R CA 0.452 56.556 56.100 0.007 0.000 0.645 20 R CB -3.084 27.218 30.300 0.004 0.000 1.065 20 R HN 0.203 nan 8.270 nan 0.000 0.452 21 L N -0.218 121.011 121.223 0.009 0.000 2.482 21 L HA 0.645 4.985 4.340 0.000 0.000 0.242 21 L C 1.482 178.356 176.870 0.006 0.000 1.210 21 L CA 0.649 55.494 54.840 0.009 0.000 0.819 21 L CB 0.668 42.736 42.059 0.016 0.000 1.203 21 L HN 0.601 nan 8.230 nan 0.000 0.495 22 G N -0.999 107.799 108.800 -0.004 0.000 2.408 22 G HA2 -0.030 3.930 3.960 0.000 0.000 0.682 22 G HA3 -0.030 3.930 3.960 0.000 0.000 0.682 22 G C -1.161 173.677 174.900 -0.103 0.000 1.303 22 G CA -0.912 44.175 45.100 -0.021 0.000 0.966 22 G HN 0.425 nan 8.290 nan 0.000 0.560 23 V N 1.300 121.116 119.914 -0.164 0.000 2.763 23 V HA 0.292 4.412 4.120 0.000 0.000 0.306 23 V C 1.136 177.008 176.094 -0.370 0.000 1.059 23 V CA 0.680 62.789 62.300 -0.319 0.000 1.138 23 V CB 1.393 32.995 31.823 -0.370 0.000 0.940 23 V HN 0.788 nan 8.190 nan 0.000 0.489 24 K N 2.453 122.633 120.400 -0.367 0.000 2.436 24 K HA 0.300 4.620 4.320 0.000 0.000 0.198 24 K C 0.451 176.842 176.600 -0.349 0.000 1.174 24 K CA -0.043 56.070 56.287 -0.289 0.000 0.951 24 K CB 0.551 32.967 32.500 -0.141 0.000 1.040 24 K HN 0.383 nan 8.250 nan 0.000 0.536 25 R N 0.094 120.376 120.500 -0.364 0.000 2.599 25 R HA 0.407 4.747 4.340 0.000 0.000 0.295 25 R C -1.199 174.951 176.300 -0.249 0.000 0.963 25 R CA -0.629 55.328 56.100 -0.238 0.000 0.883 25 R CB 0.733 30.993 30.300 -0.067 0.000 1.171 25 R HN -0.091 nan 8.270 nan 0.000 0.450 26 Y N 0.071 120.436 120.300 0.109 0.000 2.457 26 Y HA 0.294 4.844 4.550 -0.000 0.000 0.333 26 Y C 0.767 176.775 175.900 0.180 0.000 1.119 26 Y CA -0.901 57.256 58.100 0.095 0.000 1.143 26 Y CB 1.178 39.617 38.460 -0.036 0.000 1.230 26 Y HN 0.529 nan 8.280 nan 0.000 0.469 27 E N 0.987 121.409 120.200 0.370 0.000 2.653 27 E HA 0.063 4.413 4.350 0.000 0.000 0.264 27 E C 0.961 177.692 176.600 0.218 0.000 0.949 27 E CA 1.434 58.063 56.400 0.381 0.000 0.953 27 E CB -0.075 29.793 29.700 0.280 0.000 0.925 27 E HN 0.919 nan 8.360 nan 0.000 0.475 28 G N 3.221 112.132 108.800 0.185 0.000 2.159 28 G HA2 -0.325 3.635 3.960 0.000 0.000 0.256 28 G HA3 -0.325 3.635 3.960 0.000 0.000 0.256 28 G C 0.035 174.998 174.900 0.106 0.000 0.977 28 G CA 0.394 45.566 45.100 0.121 0.000 0.652 28 G HN 0.576 nan 8.290 nan 0.000 0.531 29 Q N 0.068 119.943 119.800 0.125 0.000 2.257 29 Q HA 0.549 4.889 4.340 0.000 0.000 0.255 29 Q C 0.515 176.560 176.000 0.075 0.000 0.920 29 Q CA -0.697 55.166 55.803 0.100 0.000 0.927 29 Q CB 2.099 30.907 28.738 0.116 0.000 1.229 29 Q HN 0.215 nan 8.270 nan 0.000 0.433 30 V N 3.779 123.728 119.914 0.057 0.000 2.655 30 V HA 0.193 4.313 4.120 0.000 0.000 0.300 30 V C 0.288 176.405 176.094 0.039 0.000 1.044 30 V CA -0.161 62.166 62.300 0.044 0.000 1.095 30 V CB 0.403 32.247 31.823 0.036 0.000 0.952 30 V HN 0.589 nan 8.190 nan 0.000 0.485 31 V N 3.181 123.115 119.914 0.034 0.000 3.102 31 V HA 0.727 4.847 4.120 0.000 0.000 0.312 31 V C -0.468 175.642 176.094 0.027 0.000 1.135 31 V CA -1.293 61.025 62.300 0.029 0.000 1.022 31 V CB 2.328 34.168 31.823 0.027 0.000 1.056 31 V HN 0.804 nan 8.190 nan 0.000 0.436 32 R N 1.758 122.274 120.500 0.027 0.000 2.474 32 R HA 0.757 5.097 4.340 0.000 0.000 0.295 32 R C 0.131 176.453 176.300 0.037 0.000 0.980 32 R CA -0.135 55.982 56.100 0.027 0.000 0.934 32 R CB 1.813 32.126 30.300 0.023 0.000 1.101 32 R HN 1.144 nan 8.270 nan 0.000 0.469 33 A N 1.182 124.026 122.820 0.038 0.000 2.566 33 A HA 0.346 4.666 4.320 0.000 0.000 0.245 33 A C 1.284 178.914 177.584 0.076 0.000 1.056 33 A CA 1.113 53.183 52.037 0.055 0.000 0.757 33 A CB -0.446 18.582 19.000 0.046 0.000 0.979 33 A HN 0.977 nan 8.150 nan 0.000 0.508 34 G N 2.249 111.129 108.800 0.134 0.000 2.254 34 G HA2 -0.229 3.731 3.960 0.000 0.000 0.225 34 G HA3 -0.229 3.731 3.960 0.000 0.000 0.225 34 G C 0.290 175.251 174.900 0.102 0.000 1.003 34 G CA 0.102 45.285 45.100 0.138 0.000 0.622 34 G HN 0.875 nan 8.290 nan 0.000 0.507 35 N N 1.575 120.323 118.700 0.079 0.000 2.357 35 N HA 0.263 5.003 4.740 0.000 0.000 0.257 35 N C 0.563 176.123 175.510 0.084 0.000 1.250 35 N CA 0.202 53.283 53.050 0.052 0.000 0.862 35 N CB 0.614 39.122 38.487 0.035 0.000 1.066 35 N HN 0.588 nan 8.380 nan 0.000 0.468 36 I N 2.899 123.495 120.570 0.044 0.000 2.472 36 I HA 0.129 4.299 4.170 0.000 0.000 0.290 36 I C 0.119 176.242 176.117 0.009 0.000 1.016 36 I CA -0.046 61.291 61.300 0.061 0.000 1.348 36 I CB 0.811 38.820 38.000 0.015 0.000 1.417 36 I HN 0.558 nan 8.210 nan 0.000 0.521 37 L N 6.323 127.547 121.223 0.001 0.000 2.600 37 L HA 0.319 4.659 4.340 0.000 0.000 0.213 37 L C -0.111 176.676 176.870 -0.138 0.000 1.045 37 L CA 0.331 55.124 54.840 -0.078 0.000 0.863 37 L CB 0.407 42.407 42.059 -0.099 0.000 1.189 37 L HN 0.415 nan 8.230 nan 0.000 0.484 38 V N 0.603 120.454 119.914 -0.104 0.000 2.808 38 V HA 0.483 4.603 4.120 0.000 0.000 0.308 38 V C -0.884 175.184 176.094 -0.043 0.000 1.099 38 V CA -0.782 61.435 62.300 -0.139 0.000 0.920 38 V CB 2.365 34.057 31.823 -0.218 0.000 1.014 38 V HN 0.079 nan 8.190 nan 0.000 0.425 39 R N 4.003 124.480 120.500 -0.040 0.000 2.387 39 R HA 0.693 5.033 4.340 0.000 0.000 0.314 39 R C -0.647 175.668 176.300 0.026 0.000 0.958 39 R CA -0.449 55.657 56.100 0.009 0.000 0.846 39 R CB 1.988 32.286 30.300 -0.002 0.000 1.147 39 R HN 0.993 nan 8.270 nan 0.000 0.447 40 Q N 0.747 120.584 119.800 0.062 0.000 2.482 40 Q HA 0.460 4.800 4.340 0.000 0.000 0.286 40 Q C -0.304 175.705 176.000 0.015 0.000 1.007 40 Q CA -1.020 54.818 55.803 0.058 0.000 0.801 40 Q CB 1.446 30.248 28.738 0.106 0.000 1.455 40 Q HN 0.147 nan 8.270 nan 0.000 0.398 41 R N 1.089 121.566 120.500 -0.038 0.000 2.107 41 R HA 0.101 4.441 4.340 0.000 0.000 0.223 41 R C 1.368 177.471 176.300 -0.329 0.000 1.138 41 R CA 2.081 58.113 56.100 -0.114 0.000 0.900 41 R CB -1.063 29.182 30.300 -0.092 0.000 0.814 41 R HN 0.722 nan 8.270 nan 0.000 0.437 42 G N -1.753 106.808 108.800 -0.398 0.000 3.329 42 G HA2 0.067 4.027 3.960 0.000 0.000 0.180 42 G HA3 0.067 4.027 3.960 0.000 0.000 0.180 42 G C 0.252 174.814 174.900 -0.564 0.000 1.640 42 G CA 0.311 44.931 45.100 -0.799 0.000 1.018 42 G HN 0.336 nan 8.290 nan 0.000 0.581 43 T N -0.241 114.155 114.554 -0.263 0.000 3.134 43 T HA 0.164 4.514 4.350 0.000 0.000 0.260 43 T C 1.982 176.677 174.700 -0.008 0.000 1.027 43 T CA -0.033 62.087 62.100 0.033 0.000 0.913 43 T CB -0.382 68.579 68.868 0.156 0.000 1.046 43 T HN 0.401 nan 8.240 nan 0.000 0.553 44 R N 0.097 120.574 120.500 -0.039 0.000 2.395 44 R HA -0.180 4.160 4.340 0.000 0.000 0.270 44 R C -0.506 175.628 176.300 -0.277 0.000 1.145 44 R CA 1.472 57.518 56.100 -0.090 0.000 1.011 44 R CB -0.399 29.951 30.300 0.083 0.000 0.875 44 R HN 0.377 nan 8.270 nan 0.000 0.494 45 F N -0.369 119.541 119.950 -0.066 0.000 2.561 45 F HA 0.379 4.906 4.527 -0.000 0.000 0.313 45 F C -0.206 175.466 175.800 -0.213 0.000 1.126 45 F CA -1.046 56.876 58.000 -0.130 0.000 0.918 45 F CB 1.762 40.716 39.000 -0.078 0.000 1.199 45 F HN -0.354 nan 8.300 nan 0.000 0.444 46 K N 3.877 124.092 120.400 -0.308 0.000 2.110 46 K HA 0.487 4.807 4.320 0.000 0.000 0.263 46 K C -2.738 173.653 176.600 -0.347 0.000 0.975 46 K CA -1.904 54.141 56.287 -0.403 0.000 0.895 46 K CB 1.219 33.282 32.500 -0.730 0.000 1.060 46 K HN 0.189 nan 8.250 nan 0.000 0.448 47 P HA 0.071 nan 4.420 nan 0.000 0.281 47 P C -0.443 176.791 177.300 -0.110 0.000 1.252 47 P CA -0.112 62.878 63.100 -0.183 0.000 0.778 47 P CB 1.299 32.897 31.700 -0.170 0.000 0.895 48 G N 2.868 111.512 108.800 -0.260 0.000 3.008 48 G HA2 0.315 4.275 3.960 0.000 0.000 0.181 48 G HA3 0.315 4.275 3.960 0.000 0.000 0.181 48 G C -0.729 174.182 174.900 0.018 0.000 1.309 48 G CA -0.940 44.030 45.100 -0.216 0.000 1.009 48 G HN 0.319 nan 8.290 nan 0.000 0.584 49 K N 1.444 122.087 120.400 0.404 0.000 2.477 49 K HA -0.037 4.283 4.320 0.000 0.000 0.275 49 K C -0.242 176.398 176.600 0.066 0.000 1.054 49 K CA 0.625 57.031 56.287 0.199 0.000 1.135 49 K CB -0.026 32.583 32.500 0.182 0.000 0.854 49 K HN 0.458 nan 8.250 nan 0.000 0.484 50 N N 0.364 119.060 118.700 -0.005 0.000 2.758 50 N HA -0.166 4.574 4.740 0.000 0.000 0.248 50 N C -1.495 173.939 175.510 -0.126 0.000 1.076 50 N CA 0.735 53.754 53.050 -0.051 0.000 0.696 50 N CB -0.951 37.526 38.487 -0.018 0.000 0.979 50 N HN 0.221 nan 8.380 nan 0.000 0.550 51 V N -0.312 119.483 119.914 -0.198 0.000 2.577 51 V HA 0.594 4.714 4.120 0.000 0.000 0.294 51 V C 0.906 176.720 176.094 -0.467 0.000 1.052 51 V CA -0.499 61.605 62.300 -0.326 0.000 0.891 51 V CB 1.791 33.452 31.823 -0.270 0.000 1.017 51 V HN 0.347 nan 8.190 nan 0.000 0.436 52 G N 3.718 111.972 108.800 -0.911 0.000 2.580 52 G HA2 0.696 4.656 3.960 0.000 0.000 0.278 52 G HA3 0.696 4.656 3.960 0.000 0.000 0.278 52 G C -0.610 173.811 174.900 -0.799 0.000 1.212 52 G CA -0.467 43.998 45.100 -1.058 0.000 0.939 52 G HN 0.785 nan 8.290 nan 0.000 0.513 53 M N 0.596 120.068 119.600 -0.214 0.000 2.322 53 M HA 0.604 5.084 4.480 0.000 0.000 0.286 53 M C -0.163 176.256 176.300 0.198 0.000 1.111 53 M CA -0.570 54.785 55.300 0.091 0.000 0.941 53 M CB 1.912 34.493 32.600 -0.032 0.000 1.671 53 M HN 0.750 nan 8.290 nan 0.000 0.470 54 G N 2.542 111.470 108.800 0.214 0.000 2.531 54 G HA2 0.437 4.397 3.960 0.000 0.000 0.313 54 G HA3 0.437 4.397 3.960 0.000 0.000 0.313 54 G C 0.101 174.954 174.900 -0.077 0.000 1.238 54 G CA -0.852 44.288 45.100 0.066 0.000 0.994 54 G HN 0.961 nan 8.290 nan 0.000 0.493 55 R N -0.283 120.170 120.500 -0.078 0.000 2.153 55 R HA -0.161 4.179 4.340 0.000 0.000 0.252 55 R C 1.199 177.446 176.300 -0.088 0.000 1.158 55 R CA 1.895 57.933 56.100 -0.102 0.000 0.975 55 R CB -0.118 30.153 30.300 -0.048 0.000 0.871 55 R HN 0.658 nan 8.270 nan 0.000 0.450 56 D N -1.239 119.166 120.400 0.009 0.000 2.358 56 D HA -0.002 4.638 4.640 0.000 0.000 0.224 56 D C -0.052 176.452 176.300 0.341 0.000 1.123 56 D CA -0.366 53.732 54.000 0.164 0.000 0.833 56 D CB -0.317 40.544 40.800 0.102 0.000 0.946 56 D HN 0.247 nan 8.370 nan 0.000 0.505 57 F N -0.903 119.065 119.950 0.031 0.000 2.840 57 F HA -0.240 4.287 4.527 -0.000 0.000 0.310 57 F C 0.224 176.054 175.800 0.049 0.000 0.688 57 F CA 0.701 58.723 58.000 0.036 0.000 1.286 57 F CB -2.419 36.596 39.000 0.027 0.000 1.612 57 F HN -0.113 nan 8.300 nan 0.000 0.335 58 T N 3.510 118.172 114.554 0.179 0.000 2.853 58 T HA 0.460 4.810 4.350 0.000 0.000 0.298 58 T C 0.514 175.350 174.700 0.227 0.000 0.978 58 T CA -0.104 62.088 62.100 0.154 0.000 1.152 58 T CB 0.544 69.466 68.868 0.091 0.000 0.914 58 T HN 0.132 nan 8.240 nan 0.000 0.539 59 L N 4.694 126.010 121.223 0.154 0.000 2.357 59 L HA 0.769 5.109 4.340 0.000 0.000 0.273 59 L C -0.230 176.766 176.870 0.209 0.000 1.080 59 L CA -0.967 53.936 54.840 0.104 0.000 0.803 59 L CB 0.630 42.656 42.059 -0.055 0.000 1.174 59 L HN 0.685 nan 8.230 nan 0.000 0.443 60 F N -0.594 119.314 119.950 -0.071 0.000 2.654 60 F HA 0.803 5.330 4.527 0.000 0.000 0.308 60 F C -0.176 175.590 175.800 -0.056 0.000 1.108 60 F CA -1.364 56.598 58.000 -0.063 0.000 0.957 60 F CB 0.983 39.955 39.000 -0.047 0.000 1.309 60 F HN 0.508 nan 8.300 nan 0.000 0.446 61 A N 1.876 124.731 122.820 0.058 0.000 2.520 61 A HA 0.420 4.740 4.320 0.000 0.000 0.235 61 A C 0.205 177.789 177.584 -0.001 0.000 1.065 61 A CA -0.136 51.896 52.037 -0.009 0.000 0.764 61 A CB 0.234 19.255 19.000 0.034 0.000 1.002 61 A HN 0.994 nan 8.150 nan 0.000 0.502 62 L N 1.382 122.571 121.223 -0.056 0.000 2.672 62 L HA 0.204 4.544 4.340 0.000 0.000 0.236 62 L C 0.055 176.930 176.870 0.009 0.000 1.092 62 L CA 0.262 55.085 54.840 -0.028 0.000 0.887 62 L CB 0.520 42.524 42.059 -0.092 0.000 1.168 62 L HN 0.724 nan 8.230 nan 0.000 0.502 63 V N -5.586 114.331 119.914 0.005 0.000 3.181 63 V HA 0.552 4.672 4.120 0.000 0.000 0.308 63 V C -1.210 174.895 176.094 0.018 0.000 1.214 63 V CA -1.177 61.131 62.300 0.013 0.000 1.053 63 V CB 1.808 33.635 31.823 0.007 0.000 1.069 63 V HN -0.181 nan 8.190 nan 0.000 0.441 64 D N 0.611 121.022 120.400 0.019 0.000 2.357 64 D HA 0.684 5.324 4.640 0.000 0.000 0.242 64 D C 0.485 176.797 176.300 0.020 0.000 1.153 64 D CA 1.754 55.766 54.000 0.021 0.000 0.918 64 D CB 1.064 41.875 40.800 0.019 0.000 1.181 64 D HN 1.499 nan 8.370 nan 0.000 0.435 65 G N -1.248 107.566 108.800 0.023 0.000 2.339 65 G HA2 0.131 4.091 3.960 0.000 0.000 0.381 65 G HA3 0.131 4.091 3.960 0.000 0.000 0.381 65 G C -1.062 173.858 174.900 0.034 0.000 1.400 65 G CA -0.961 44.155 45.100 0.026 0.000 1.002 65 G HN 0.404 nan 8.290 nan 0.000 0.633 66 V N -0.117 119.821 119.914 0.040 0.000 2.843 66 V HA 0.370 4.490 4.120 0.000 0.000 0.305 66 V C 1.089 177.222 176.094 0.066 0.000 1.065 66 V CA -0.365 61.968 62.300 0.055 0.000 1.116 66 V CB 1.457 33.314 31.823 0.058 0.000 0.968 66 V HN 0.754 nan 8.190 nan 0.000 0.487 67 V N 5.050 125.018 119.914 0.089 0.000 2.498 67 V HA 0.331 4.451 4.120 0.000 0.000 0.279 67 V C 0.195 176.387 176.094 0.163 0.000 1.048 67 V CA -0.356 62.004 62.300 0.100 0.000 0.967 67 V CB 1.145 33.043 31.823 0.125 0.000 0.988 67 V HN 1.068 nan 8.190 nan 0.000 0.473 68 E N 3.823 124.114 120.200 0.152 0.000 2.256 68 E HA 0.679 5.029 4.350 0.000 0.000 0.267 68 E C -1.696 175.053 176.600 0.247 0.000 0.892 68 E CA -0.773 55.767 56.400 0.234 0.000 0.775 68 E CB 2.070 31.867 29.700 0.163 0.000 1.207 68 E HN 0.345 nan 8.360 nan 0.000 0.420 69 F N 0.725 120.799 119.950 0.207 0.000 2.492 69 F HA 0.396 4.923 4.527 -0.000 0.000 0.327 69 F C 0.145 176.101 175.800 0.260 0.000 1.079 69 F CA -0.500 57.651 58.000 0.251 0.000 0.967 69 F CB 2.365 41.497 39.000 0.220 0.000 1.169 69 F HN 0.426 nan 8.300 nan 0.000 0.472 70 Q N 2.102 122.174 119.800 0.453 0.000 2.331 70 Q HA 0.269 4.609 4.340 0.000 0.000 0.272 70 Q C -1.908 174.289 176.000 0.328 0.000 1.062 70 Q CA -0.818 55.192 55.803 0.346 0.000 0.806 70 Q CB 2.799 31.745 28.738 0.346 0.000 1.312 70 Q HN 0.605 nan 8.270 nan 0.000 0.431 71 D N 0.973 121.506 120.400 0.221 0.000 2.326 71 D HA 0.465 5.105 4.640 0.000 0.000 0.248 71 D C -0.566 175.810 176.300 0.128 0.000 1.001 71 D CA -0.222 53.883 54.000 0.175 0.000 0.961 71 D CB 0.935 41.806 40.800 0.118 0.000 1.183 71 D HN 0.582 nan 8.370 nan 0.000 0.502 72 R N 1.450 122.020 120.500 0.117 0.000 2.442 72 R HA 0.336 4.676 4.340 0.000 0.000 0.312 72 R C 1.103 177.443 176.300 0.066 0.000 0.869 72 R CA -0.144 55.999 56.100 0.071 0.000 1.043 72 R CB -0.254 30.070 30.300 0.039 0.000 1.433 72 R HN 0.598 nan 8.270 nan 0.000 0.634 73 G N 2.908 111.740 108.800 0.054 0.000 2.693 73 G HA2 -0.465 3.495 3.960 0.000 0.000 0.354 73 G HA3 -0.465 3.495 3.960 0.000 0.000 0.354 73 G C 1.152 176.075 174.900 0.039 0.000 1.207 73 G CA 1.029 46.149 45.100 0.034 0.000 0.958 73 G HN 0.343 nan 8.290 nan 0.000 0.560 74 R N 0.422 120.941 120.500 0.032 0.000 2.211 74 R HA 0.047 4.387 4.340 0.000 0.000 0.240 74 R C 2.669 179.000 176.300 0.053 0.000 1.144 74 R CA 1.271 57.390 56.100 0.031 0.000 0.992 74 R CB -0.778 29.536 30.300 0.023 0.000 0.869 74 R HN 0.589 nan 8.270 nan 0.000 0.462 75 L N -0.700 120.572 121.223 0.082 0.000 2.127 75 L HA 0.082 4.422 4.340 0.000 0.000 0.203 75 L C 1.101 178.119 176.870 0.246 0.000 1.080 75 L CA 0.984 55.913 54.840 0.149 0.000 0.768 75 L CB -0.403 41.727 42.059 0.118 0.000 0.924 75 L HN 0.389 nan 8.230 nan 0.000 0.444 76 G N 0.120 109.046 108.800 0.210 0.000 2.408 76 G HA2 -0.096 3.864 3.960 0.000 0.000 0.682 76 G HA3 -0.096 3.864 3.960 0.000 0.000 0.682 76 G C -0.959 174.054 174.900 0.189 0.000 1.303 76 G CA -0.954 44.206 45.100 0.101 0.000 0.966 76 G HN 0.145 nan 8.290 nan 0.000 0.560 77 R N -0.651 119.799 120.500 -0.083 0.000 2.428 77 R HA 0.661 5.001 4.340 0.000 0.000 0.294 77 R C -1.210 175.035 176.300 -0.092 0.000 1.000 77 R CA -0.505 55.600 56.100 0.008 0.000 0.960 77 R CB 1.122 31.267 30.300 -0.257 0.000 1.076 77 R HN 0.462 nan 8.270 nan 0.000 0.475 78 Y N 0.087 120.419 120.300 0.054 0.000 2.462 78 Y HA 0.367 4.917 4.550 0.000 0.000 0.346 78 Y C -0.194 175.556 175.900 -0.250 0.000 0.976 78 Y CA -0.990 57.056 58.100 -0.090 0.000 1.044 78 Y CB 2.053 40.469 38.460 -0.073 0.000 1.230 78 Y HN 0.218 nan 8.280 nan 0.000 0.455 79 V N 4.327 124.024 119.914 -0.360 0.000 2.483 79 V HA 0.443 4.563 4.120 0.000 0.000 0.295 79 V C -0.383 175.352 176.094 -0.597 0.000 1.035 79 V CA -0.609 61.351 62.300 -0.568 0.000 0.896 79 V CB 1.145 32.580 31.823 -0.647 0.000 0.986 79 V HN 0.779 nan 8.190 nan 0.000 0.447 80 H N 2.592 121.570 119.070 -0.154 0.000 2.834 80 H HA 0.672 5.228 4.556 0.000 0.000 0.369 80 H C -1.329 173.955 175.328 -0.073 0.000 1.174 80 H CA -0.660 55.342 56.048 -0.076 0.000 1.165 80 H CB 2.460 32.206 29.762 -0.027 0.000 1.820 80 H HN 0.371 nan 8.280 nan 0.000 0.558 81 V N 2.295 122.255 119.914 0.077 0.000 2.409 81 V HA 0.253 4.373 4.120 0.000 0.000 0.290 81 V C 0.149 176.271 176.094 0.048 0.000 1.017 81 V CA -0.998 61.328 62.300 0.044 0.000 0.841 81 V CB 1.261 33.087 31.823 0.005 0.000 1.003 81 V HN 0.655 nan 8.190 nan 0.000 0.426 82 R N 5.345 125.873 120.500 0.046 0.000 2.265 82 R HA 0.525 4.865 4.340 0.000 0.000 0.314 82 R C -2.556 173.757 176.300 0.023 0.000 1.053 82 R CA -1.433 54.683 56.100 0.027 0.000 0.931 82 R CB 0.847 31.159 30.300 0.019 0.000 1.024 82 R HN 0.363 nan 8.270 nan 0.000 0.457 83 P HA 0.066 nan 4.420 nan 0.000 0.300 83 P C -0.731 176.578 177.300 0.014 0.000 1.294 83 P CA -0.252 62.857 63.100 0.014 0.000 0.757 83 P CB 0.352 32.058 31.700 0.009 0.000 1.377 84 L N -3.842 117.388 121.223 0.012 0.000 2.568 84 L HA 0.881 5.221 4.340 0.000 0.000 0.257 84 L C -0.554 176.322 176.870 0.010 0.000 1.024 84 L CA -1.231 53.616 54.840 0.012 0.000 0.854 84 L CB 0.597 42.665 42.059 0.015 0.000 1.460 84 L HN 0.496 nan 8.230 nan 0.000 0.409 85 A N 0.000 122.826 122.820 0.009 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.041 52.037 0.007 0.000 0.836 85 A CB 0.000 19.003 19.000 0.006 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486