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 2f5k_1_C DATA FIRST_RESID 7 DATA SEQUENCE PKPKFQEGER VLCFHGPLLY EAKCVKVAIK DKQVKYFIHY SGWNKNWDEW DATA SEQUENCE VPESRVLKYV DTNLQKQREL QKANQEQYAE 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.312 177.300 0.019 0.000 1.155 7 P CA 0.000 63.109 63.100 0.015 0.000 0.800 7 P CB 0.000 31.713 31.700 0.022 0.000 0.726 8 K N 1.303 121.715 120.400 0.018 0.000 2.336 8 K HA 0.387 4.705 4.320 -0.003 0.000 0.290 8 K C -2.061 174.561 176.600 0.037 0.000 1.067 8 K CA -1.103 55.198 56.287 0.023 0.000 0.962 8 K CB -0.360 32.147 32.500 0.013 0.000 1.008 8 K HN 0.226 nan 8.250 nan 0.000 0.467 9 P HA -0.111 nan 4.420 nan 0.000 0.267 9 P C 0.479 177.841 177.300 0.104 0.000 1.195 9 P CA 0.031 63.213 63.100 0.136 0.000 0.773 9 P CB 0.632 32.426 31.700 0.157 0.000 0.837 10 K N 0.836 121.290 120.400 0.090 0.000 2.217 10 K HA 0.007 4.325 4.320 -0.003 0.000 0.202 10 K C -0.070 176.141 176.600 -0.649 0.000 1.051 10 K CA 0.859 56.931 56.287 -0.359 0.000 0.952 10 K CB 0.011 32.150 32.500 -0.602 0.000 0.736 10 K HN 0.332 nan 8.250 nan 0.000 0.453 11 F N 0.208 120.278 119.950 0.201 0.000 2.579 11 F HA 0.383 4.908 4.527 -0.004 0.000 0.324 11 F C 0.070 176.012 175.800 0.236 0.000 1.058 11 F CA -1.094 56.988 58.000 0.136 0.000 0.944 11 F CB 1.729 40.677 39.000 -0.086 0.000 1.245 11 F HN -0.201 nan 8.300 nan 0.000 0.477 12 Q N 0.071 120.056 119.800 0.309 0.000 2.286 12 Q HA 0.398 4.736 4.340 -0.003 0.000 0.250 12 Q C -0.973 175.150 176.000 0.204 0.000 1.021 12 Q CA -1.185 54.747 55.803 0.214 0.000 0.930 12 Q CB 1.554 30.367 28.738 0.126 0.000 1.266 12 Q HN 0.527 nan 8.270 nan 0.000 0.491 13 E N -0.175 120.111 120.200 0.144 0.000 2.354 13 E HA 0.246 4.595 4.350 -0.003 0.000 0.269 13 E C 0.291 176.935 176.600 0.073 0.000 1.036 13 E CA 0.382 56.850 56.400 0.114 0.000 0.876 13 E CB 0.667 30.421 29.700 0.091 0.000 1.009 13 E HN 0.894 nan 8.360 nan 0.000 0.416 14 G N 2.650 111.479 108.800 0.049 0.000 2.162 14 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.260 14 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.260 14 G C 0.221 175.124 174.900 0.005 0.000 0.976 14 G CA 0.654 45.765 45.100 0.018 0.000 0.655 14 G HN 0.600 nan 8.290 nan 0.000 0.533 15 E N 0.192 120.408 120.200 0.027 0.000 2.354 15 E HA 0.417 4.765 4.350 -0.003 0.000 0.269 15 E C 0.810 177.385 176.600 -0.043 0.000 1.036 15 E CA -0.826 55.586 56.400 0.020 0.000 0.876 15 E CB 0.363 30.122 29.700 0.097 0.000 1.009 15 E HN 0.389 nan 8.360 nan 0.000 0.416 16 R N 3.133 123.582 120.500 -0.085 0.000 2.347 16 R HA 0.255 4.594 4.340 -0.003 0.000 0.304 16 R C -1.072 175.163 176.300 -0.108 0.000 1.072 16 R CA -0.235 55.752 56.100 -0.189 0.000 0.980 16 R CB 0.550 30.622 30.300 -0.379 0.000 0.986 16 R HN 0.330 nan 8.270 nan 0.000 0.448 17 V N 4.902 124.754 119.914 -0.103 0.000 3.156 17 V HA 0.462 4.581 4.120 -0.003 0.000 0.310 17 V C -0.727 175.387 176.094 0.034 0.000 1.234 17 V CA -1.032 61.252 62.300 -0.027 0.000 1.065 17 V CB 2.377 34.031 31.823 -0.280 0.000 1.088 17 V HN 0.637 nan 8.190 nan 0.000 0.451 18 L N 1.454 122.645 121.223 -0.053 0.000 2.346 18 L HA 0.715 5.053 4.340 -0.003 0.000 0.276 18 L C -0.957 175.765 176.870 -0.246 0.000 1.006 18 L CA -0.301 54.461 54.840 -0.130 0.000 0.817 18 L CB 1.746 43.689 42.059 -0.194 0.000 1.272 18 L HN 0.687 nan 8.230 nan 0.000 0.421 19 C N 3.157 122.336 119.300 -0.202 0.000 2.535 19 C HA 0.566 5.024 4.460 -0.003 0.000 0.319 19 C C -0.198 174.809 174.990 0.028 0.000 1.171 19 C CA -0.866 58.069 59.018 -0.138 0.000 1.394 19 C CB 0.551 28.168 27.740 -0.205 0.000 1.990 19 C HN 0.615 nan 8.230 nan 0.000 0.466 20 F N 5.153 125.167 119.950 0.106 0.000 2.518 20 F HA 0.345 4.870 4.527 -0.003 0.000 0.359 20 F C 1.029 176.994 175.800 0.274 0.000 1.118 20 F CA 0.789 58.883 58.000 0.155 0.000 1.287 20 F CB 0.464 39.510 39.000 0.077 0.000 1.132 20 F HN 0.602 nan 8.300 nan 0.000 0.587 21 H N 2.113 121.420 119.070 0.395 0.000 3.224 21 H HA 0.365 4.919 4.556 -0.003 0.000 0.331 21 H C 0.234 175.722 175.328 0.266 0.000 1.002 21 H CA 0.282 56.488 56.048 0.263 0.000 1.473 21 H CB 0.886 30.677 29.762 0.048 0.000 1.830 21 H HN 0.794 nan 8.280 nan 0.000 0.485 22 G N 5.831 114.604 108.800 -0.045 0.000 2.547 22 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.271 22 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.271 22 G C -1.646 173.333 174.900 0.131 0.000 1.209 22 G CA 0.073 45.197 45.100 0.041 0.000 0.959 22 G HN 0.547 nan 8.290 nan 0.000 0.563 23 P HA 0.361 nan 4.420 nan 0.000 0.257 23 P C 0.276 177.658 177.300 0.136 0.000 1.325 23 P CA 0.476 63.642 63.100 0.110 0.000 0.850 23 P CB -0.025 31.703 31.700 0.047 0.000 1.324 24 L N -0.664 120.667 121.223 0.180 0.000 2.333 24 L HA 0.489 4.827 4.340 -0.003 0.000 0.263 24 L C -0.038 176.784 176.870 -0.081 0.000 1.014 24 L CA -1.301 53.534 54.840 -0.009 0.000 0.820 24 L CB 2.184 44.146 42.059 -0.163 0.000 1.352 24 L HN -0.267 nan 8.230 nan 0.000 0.421 25 L N 1.300 122.311 121.223 -0.353 0.000 2.309 25 L HA 0.483 4.821 4.340 -0.003 0.000 0.282 25 L C -1.363 175.191 176.870 -0.527 0.000 1.036 25 L CA -0.397 54.188 54.840 -0.425 0.000 0.806 25 L CB 1.162 42.929 42.059 -0.487 0.000 1.220 25 L HN 0.392 nan 8.230 nan 0.000 0.429 26 Y N 0.928 121.154 120.300 -0.124 0.000 2.462 26 Y HA 0.250 4.799 4.550 -0.001 0.000 0.346 26 Y C 0.160 175.997 175.900 -0.104 0.000 0.976 26 Y CA -0.850 57.194 58.100 -0.094 0.000 1.044 26 Y CB 1.728 40.086 38.460 -0.170 0.000 1.230 26 Y HN 0.485 nan 8.280 nan 0.000 0.455 27 E N 2.077 122.330 120.200 0.089 0.000 2.415 27 E HA 0.488 4.837 4.350 -0.003 0.000 0.263 27 E C -0.984 175.572 176.600 -0.073 0.000 0.995 27 E CA 0.052 56.493 56.400 0.069 0.000 0.915 27 E CB 0.469 30.234 29.700 0.108 0.000 0.951 27 E HN 0.738 nan 8.360 nan 0.000 0.449 28 A N 4.214 126.941 122.820 -0.155 0.000 2.602 28 A HA 0.575 4.893 4.320 -0.003 0.000 0.290 28 A C -1.417 176.007 177.584 -0.266 0.000 1.114 28 A CA -0.863 50.984 52.037 -0.317 0.000 0.683 28 A CB 1.698 20.374 19.000 -0.539 0.000 1.281 28 A HN 0.517 nan 8.150 nan 0.000 0.416 29 K N 0.000 120.237 120.400 -0.272 0.000 2.323 29 K HA 0.474 4.792 4.320 -0.003 0.000 0.259 29 K C -0.822 175.663 176.600 -0.192 0.000 0.947 29 K CA -0.249 55.937 56.287 -0.169 0.000 0.819 29 K CB 1.481 33.952 32.500 -0.049 0.000 1.109 29 K HN 0.831 nan 8.250 nan 0.000 0.429 30 C N 6.219 125.434 119.300 -0.141 0.000 2.383 30 C HA 0.213 4.671 4.460 -0.003 0.000 0.350 30 C C 1.476 176.468 174.990 0.003 0.000 1.173 30 C CA -0.561 58.410 59.018 -0.077 0.000 1.645 30 C CB -1.583 26.156 27.740 -0.003 0.000 2.221 30 C HN 0.751 nan 8.230 nan 0.000 0.528 31 V N 5.303 125.210 119.914 -0.013 0.000 2.255 31 V HA 0.035 4.153 4.120 -0.003 0.000 0.243 31 V C 1.138 177.284 176.094 0.086 0.000 1.038 31 V CA 1.606 63.935 62.300 0.048 0.000 1.008 31 V CB -0.436 31.456 31.823 0.117 0.000 0.645 31 V HN 0.779 nan 8.190 nan 0.000 0.449 32 K N -0.449 120.011 120.400 0.100 0.000 2.422 32 K HA 0.653 4.971 4.320 -0.003 0.000 0.251 32 K C -1.596 175.130 176.600 0.211 0.000 0.933 32 K CA -0.529 55.838 56.287 0.133 0.000 0.798 32 K CB 2.961 35.532 32.500 0.119 0.000 1.238 32 K HN -0.026 nan 8.250 nan 0.000 0.428 33 V N 1.673 121.699 119.914 0.187 0.000 2.384 33 V HA 0.637 4.755 4.120 -0.003 0.000 0.287 33 V C -0.664 175.480 176.094 0.083 0.000 1.020 33 V CA -0.809 61.538 62.300 0.078 0.000 0.850 33 V CB 1.218 33.068 31.823 0.046 0.000 0.987 33 V HN 0.889 nan 8.190 nan 0.000 0.436 34 A N 5.659 128.512 122.820 0.055 0.000 2.343 34 A HA 0.803 5.122 4.320 -0.003 0.000 0.308 34 A C -0.464 177.053 177.584 -0.112 0.000 1.092 34 A CA -0.555 51.460 52.037 -0.037 0.000 0.751 34 A CB 0.954 19.869 19.000 -0.141 0.000 1.203 34 A HN 0.806 nan 8.150 nan 0.000 0.452 35 I N 3.155 123.672 120.570 -0.088 0.000 2.206 35 I HA 0.104 4.272 4.170 -0.003 0.000 0.292 35 I C 0.871 176.938 176.117 -0.083 0.000 1.156 35 I CA -0.070 61.185 61.300 -0.076 0.000 1.356 35 I CB -0.273 37.700 38.000 -0.045 0.000 1.494 35 I HN 0.716 nan 8.210 nan 0.000 0.601 36 K N 2.944 123.278 120.400 -0.110 0.000 2.284 36 K HA -0.003 4.315 4.320 -0.003 0.000 0.243 36 K C 1.018 177.576 176.600 -0.070 0.000 1.075 36 K CA -0.264 55.954 56.287 -0.115 0.000 0.868 36 K CB 0.509 32.916 32.500 -0.156 0.000 1.157 36 K HN 0.377 nan 8.250 nan 0.000 0.512 37 D N 0.512 120.872 120.400 -0.066 0.000 1.686 37 D HA -0.340 4.299 4.640 -0.003 0.000 0.614 37 D C 1.336 177.619 176.300 -0.029 0.000 0.720 37 D CA 2.083 56.057 54.000 -0.043 0.000 1.723 37 D CB -0.127 40.651 40.800 -0.036 0.000 0.449 37 D HN 0.444 nan 8.370 nan 0.000 0.294 38 K N 0.132 120.521 120.400 -0.019 0.000 2.325 38 K HA 0.089 4.407 4.320 -0.003 0.000 0.203 38 K C 0.895 177.494 176.600 -0.002 0.000 1.128 38 K CA 0.090 56.372 56.287 -0.008 0.000 0.931 38 K CB 0.689 33.189 32.500 -0.001 0.000 1.125 38 K HN 0.241 nan 8.250 nan 0.000 0.487 39 Q N 0.482 120.284 119.800 0.003 0.000 2.207 39 Q HA 0.366 4.704 4.340 -0.003 0.000 0.237 39 Q C -0.780 175.224 176.000 0.007 0.000 0.998 39 Q CA -0.887 54.928 55.803 0.020 0.000 0.951 39 Q CB 2.325 31.090 28.738 0.044 0.000 1.213 39 Q HN -0.136 nan 8.270 nan 0.000 0.499 40 V N 0.912 120.843 119.914 0.028 0.000 2.539 40 V HA 0.376 4.494 4.120 -0.003 0.000 0.292 40 V C -0.229 175.863 176.094 -0.004 0.000 1.045 40 V CA -0.496 61.787 62.300 -0.028 0.000 0.945 40 V CB 1.183 32.986 31.823 -0.034 0.000 0.993 40 V HN 0.587 nan 8.190 nan 0.000 0.464 41 K N 2.732 123.078 120.400 -0.090 0.000 2.400 41 K HA 0.711 5.029 4.320 -0.003 0.000 0.246 41 K C -1.867 174.757 176.600 0.040 0.000 0.995 41 K CA -0.824 55.523 56.287 0.100 0.000 0.840 41 K CB 2.423 35.021 32.500 0.163 0.000 1.293 41 K HN 0.541 nan 8.250 nan 0.000 0.445 42 Y N 0.167 120.733 120.300 0.442 0.000 2.442 42 Y HA 0.340 4.888 4.550 -0.002 0.000 0.344 42 Y C -0.783 175.185 175.900 0.113 0.000 0.976 42 Y CA -0.937 57.350 58.100 0.312 0.000 1.040 42 Y CB 1.207 39.712 38.460 0.074 0.000 1.228 42 Y HN 0.417 nan 8.280 nan 0.000 0.451 43 F N 5.059 124.761 119.950 -0.415 0.000 2.421 43 F HA 0.496 5.022 4.527 -0.002 0.000 0.358 43 F C -0.853 174.690 175.800 -0.427 0.000 1.115 43 F CA -1.049 56.389 58.000 -0.936 0.000 1.160 43 F CB 0.206 38.300 39.000 -1.509 0.000 1.123 43 F HN 0.232 nan 8.300 nan 0.000 0.508 44 I N 6.750 126.847 120.570 -0.789 0.000 2.377 44 I HA 0.103 4.271 4.170 -0.003 0.000 0.293 44 I C 1.134 176.759 176.117 -0.821 0.000 0.987 44 I CA -0.272 60.588 61.300 -0.733 0.000 1.185 44 I CB 1.185 38.697 38.000 -0.815 0.000 1.341 44 I HN 0.727 nan 8.210 nan 0.000 0.455 45 H N 7.307 125.971 119.070 -0.675 0.000 2.320 45 H HA 0.038 4.592 4.556 -0.003 0.000 0.309 45 H C -0.609 174.496 175.328 -0.371 0.000 1.057 45 H CA 0.705 56.482 56.048 -0.452 0.000 1.374 45 H CB 0.617 30.231 29.762 -0.247 0.000 1.421 45 H HN 0.529 nan 8.280 nan 0.000 0.532 46 Y N 0.620 120.432 120.300 -0.813 0.000 2.891 46 Y HA -0.173 4.375 4.550 -0.003 0.000 0.038 46 Y C -0.199 175.127 175.900 -0.957 0.000 2.240 46 Y CA -0.067 57.410 58.100 -1.039 0.000 1.143 46 Y CB -1.346 36.191 38.460 -1.538 0.000 1.842 46 Y HN 0.143 nan 8.280 nan 0.000 0.290 47 S N 1.896 117.363 115.700 -0.389 0.000 2.673 47 S HA 0.285 4.754 4.470 -0.003 0.000 0.308 47 S C 1.301 175.927 174.600 0.044 0.000 1.246 47 S CA 1.108 59.234 58.200 -0.124 0.000 1.077 47 S CB 0.866 64.042 63.200 -0.040 0.000 0.814 47 S HN 1.714 nan 8.310 nan 0.000 0.503 48 G N 1.984 110.867 108.800 0.139 0.000 2.162 48 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.260 48 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.260 48 G C -0.259 174.809 174.900 0.281 0.000 0.976 48 G CA -0.065 45.157 45.100 0.203 0.000 0.655 48 G HN 0.583 nan 8.290 nan 0.000 0.533 49 W N 0.914 122.156 121.300 -0.096 0.000 2.449 49 W HA 0.675 5.332 4.660 -0.004 0.000 0.331 49 W C 0.341 176.943 176.519 0.138 0.000 1.119 49 W CA -1.604 55.686 57.345 -0.091 0.000 1.240 49 W CB 0.389 29.699 29.460 -0.251 0.000 1.251 49 W HN -0.034 nan 8.180 nan 0.000 0.576 50 N N 1.745 120.698 118.700 0.422 0.000 2.441 50 N HA -0.019 4.719 4.740 -0.003 0.000 0.251 50 N C 1.064 176.848 175.510 0.457 0.000 1.242 50 N CA 0.160 53.444 53.050 0.390 0.000 0.898 50 N CB 0.566 39.232 38.487 0.299 0.000 1.100 50 N HN 0.341 nan 8.380 nan 0.000 0.443 51 K N 1.177 121.762 120.400 0.308 0.000 2.442 51 K HA -0.135 4.184 4.320 -0.003 0.000 0.200 51 K C 0.259 176.965 176.600 0.177 0.000 1.045 51 K CA 1.042 57.482 56.287 0.254 0.000 0.937 51 K CB -0.049 32.528 32.500 0.128 0.000 0.757 51 K HN 0.418 nan 8.250 nan 0.000 0.474 52 N N -0.667 118.070 118.700 0.062 0.000 2.398 52 N HA -0.023 4.715 4.740 -0.003 0.000 0.188 52 N C 0.292 175.696 175.510 -0.176 0.000 1.122 52 N CA 0.429 53.423 53.050 -0.094 0.000 0.866 52 N CB 0.134 38.493 38.487 -0.213 0.000 0.970 52 N HN 0.281 nan 8.380 nan 0.000 0.462 53 W N 0.732 122.120 121.300 0.147 0.000 3.290 53 W HA 0.190 4.849 4.660 -0.001 0.000 0.287 53 W C -0.284 176.333 176.519 0.164 0.000 1.288 53 W CA -0.627 56.820 57.345 0.170 0.000 1.725 53 W CB -0.131 29.488 29.460 0.264 0.000 1.103 53 W HN -0.117 nan 8.180 nan 0.000 0.670 54 D N 1.869 122.408 120.400 0.232 0.000 2.443 54 D HA 0.166 4.805 4.640 -0.003 0.000 0.239 54 D C 0.352 176.550 176.300 -0.170 0.000 1.136 54 D CA 0.743 54.659 54.000 -0.140 0.000 0.879 54 D CB 0.447 41.028 40.800 -0.366 0.000 1.195 54 D HN 0.295 nan 8.370 nan 0.000 0.443 55 E N -0.142 119.816 120.200 -0.404 0.000 2.407 55 E HA 0.370 4.718 4.350 -0.003 0.000 0.279 55 E C -1.440 175.102 176.600 -0.096 0.000 1.012 55 E CA -1.145 55.230 56.400 -0.041 0.000 0.800 55 E CB 0.606 30.422 29.700 0.193 0.000 1.276 55 E HN 0.342 nan 8.360 nan 0.000 0.452 56 W N 1.509 122.985 121.300 0.293 0.000 2.287 56 W HA 0.507 5.165 4.660 -0.003 0.000 0.313 56 W C -0.403 176.223 176.519 0.178 0.000 1.267 56 W CA -0.253 57.263 57.345 0.285 0.000 1.201 56 W CB 1.528 31.144 29.460 0.260 0.000 1.196 56 W HN 0.284 nan 8.180 nan 0.000 0.536 57 V N 6.276 126.440 119.914 0.417 0.000 2.925 57 V HA 0.479 4.598 4.120 -0.003 0.000 0.311 57 V C -1.971 174.321 176.094 0.328 0.000 1.104 57 V CA -2.635 59.841 62.300 0.292 0.000 0.954 57 V CB 2.525 34.451 31.823 0.171 0.000 1.022 57 V HN 0.284 nan 8.190 nan 0.000 0.427 58 P HA 0.200 nan 4.420 nan 0.000 0.273 58 P C 0.540 178.021 177.300 0.302 0.000 1.250 58 P CA 0.047 63.304 63.100 0.261 0.000 0.793 58 P CB 0.870 32.675 31.700 0.175 0.000 1.011 59 E N 0.245 120.658 120.200 0.356 0.000 2.118 59 E HA -0.175 4.173 4.350 -0.003 0.000 0.195 59 E C 1.904 178.648 176.600 0.240 0.000 0.992 59 E CA 1.977 58.603 56.400 0.376 0.000 0.804 59 E CB -0.250 29.703 29.700 0.422 0.000 0.741 59 E HN 0.526 nan 8.360 nan 0.000 0.458 60 S N 0.388 116.203 115.700 0.192 0.000 2.469 60 S HA -0.097 4.372 4.470 -0.003 0.000 0.238 60 S C 1.719 176.430 174.600 0.185 0.000 0.998 60 S CA 0.602 58.897 58.200 0.157 0.000 0.957 60 S CB -0.110 63.145 63.200 0.091 0.000 0.764 60 S HN 0.156 nan 8.310 nan 0.000 0.514 61 R N 0.426 121.036 120.500 0.183 0.000 2.313 61 R HA 0.262 4.600 4.340 -0.003 0.000 0.199 61 R C -0.539 175.910 176.300 0.250 0.000 0.958 61 R CA 0.109 56.377 56.100 0.281 0.000 1.047 61 R CB 0.231 30.655 30.300 0.207 0.000 0.955 61 R HN 0.318 nan 8.270 nan 0.000 0.481 62 V N 1.439 121.389 119.914 0.061 0.000 2.628 62 V HA 0.433 4.551 4.120 -0.003 0.000 0.306 62 V C -0.194 175.868 176.094 -0.054 0.000 1.045 62 V CA -0.769 61.395 62.300 -0.227 0.000 0.905 62 V CB 2.304 33.648 31.823 -0.798 0.000 0.997 62 V HN 0.039 nan 8.190 nan 0.000 0.436 63 L N 1.995 123.152 121.223 -0.110 0.000 2.350 63 L HA 0.624 4.962 4.340 -0.003 0.000 0.260 63 L C -0.382 176.585 176.870 0.162 0.000 1.015 63 L CA -1.173 53.723 54.840 0.093 0.000 0.821 63 L CB 2.356 44.396 42.059 -0.031 0.000 1.370 63 L HN 0.453 nan 8.230 nan 0.000 0.416 64 K N 0.301 120.855 120.400 0.257 0.000 2.382 64 K HA 0.026 4.344 4.320 -0.003 0.000 0.275 64 K C -0.727 175.937 176.600 0.106 0.000 1.009 64 K CA 0.248 56.673 56.287 0.229 0.000 0.970 64 K CB 0.137 32.712 32.500 0.126 0.000 0.934 64 K HN 0.295 nan 8.250 nan 0.000 0.479 65 Y N 4.075 124.392 120.300 0.027 0.000 2.570 65 Y HA 0.291 4.840 4.550 -0.002 0.000 0.336 65 Y C -0.610 175.283 175.900 -0.012 0.000 1.284 65 Y CA 0.038 58.128 58.100 -0.016 0.000 1.761 65 Y CB 0.103 38.550 38.460 -0.022 0.000 1.724 65 Y HN 0.215 nan 8.280 nan 0.000 0.455 66 V N 3.627 123.443 119.914 -0.163 0.000 3.007 66 V HA 0.236 4.354 4.120 -0.003 0.000 0.311 66 V C 0.512 176.508 176.094 -0.162 0.000 1.120 66 V CA -0.715 61.522 62.300 -0.105 0.000 0.980 66 V CB 2.008 33.810 31.823 -0.034 0.000 1.033 66 V HN 0.531 nan 8.190 nan 0.000 0.429 67 D N 1.589 121.923 120.400 -0.110 0.000 2.160 67 D HA -0.196 4.442 4.640 -0.003 0.000 0.189 67 D C 1.865 178.102 176.300 -0.104 0.000 1.003 67 D CA 2.509 56.446 54.000 -0.105 0.000 0.846 67 D CB -0.173 40.591 40.800 -0.061 0.000 0.949 67 D HN 0.767 nan 8.370 nan 0.000 0.446 68 T N 0.533 115.041 114.554 -0.075 0.000 2.620 68 T HA -0.227 4.121 4.350 -0.003 0.000 0.267 68 T C 1.652 176.301 174.700 -0.085 0.000 1.044 68 T CA 1.902 63.964 62.100 -0.062 0.000 1.161 68 T CB -0.497 68.347 68.868 -0.040 0.000 0.862 68 T HN 0.295 nan 8.240 nan 0.000 0.438 69 N N 0.072 118.704 118.700 -0.114 0.000 2.300 69 N HA 0.119 4.857 4.740 -0.003 0.000 0.179 69 N C 1.833 177.221 175.510 -0.203 0.000 1.016 69 N CA 0.486 53.448 53.050 -0.146 0.000 0.876 69 N CB -0.107 38.287 38.487 -0.154 0.000 0.979 69 N HN 0.286 nan 8.380 nan 0.000 0.432 70 L N 0.560 121.639 121.223 -0.239 0.000 2.093 70 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 70 L C 2.581 179.353 176.870 -0.164 0.000 1.085 70 L CA 0.929 55.618 54.840 -0.253 0.000 0.755 70 L CB -0.288 41.602 42.059 -0.282 0.000 0.904 70 L HN 0.178 nan 8.230 nan 0.000 0.435 71 Q N 0.967 120.693 119.800 -0.123 0.000 2.119 71 Q HA -0.237 4.102 4.340 -0.003 0.000 0.201 71 Q C 2.115 178.065 176.000 -0.084 0.000 0.972 71 Q CA 1.747 57.496 55.803 -0.089 0.000 0.847 71 Q CB -0.134 28.564 28.738 -0.066 0.000 0.903 71 Q HN 0.280 nan 8.270 nan 0.000 0.433 72 K N -0.190 120.158 120.400 -0.087 0.000 2.057 72 K HA -0.257 4.061 4.320 -0.003 0.000 0.207 72 K C 2.152 178.693 176.600 -0.097 0.000 1.049 72 K CA 1.612 57.857 56.287 -0.070 0.000 0.931 72 K CB -0.201 32.268 32.500 -0.051 0.000 0.714 72 K HN 0.444 nan 8.250 nan 0.000 0.440 73 Q N 0.674 120.383 119.800 -0.151 0.000 2.077 73 Q HA -0.226 4.112 4.340 -0.003 0.000 0.206 73 Q C 2.003 177.918 176.000 -0.142 0.000 0.989 73 Q CA 1.729 57.423 55.803 -0.182 0.000 0.853 73 Q CB -0.017 28.587 28.738 -0.224 0.000 0.907 73 Q HN 0.335 nan 8.270 nan 0.000 0.418 74 R N 0.185 120.616 120.500 -0.117 0.000 2.083 74 R HA -0.154 4.184 4.340 -0.003 0.000 0.237 74 R C 2.244 178.498 176.300 -0.078 0.000 1.137 74 R CA 1.786 57.831 56.100 -0.092 0.000 0.951 74 R CB -0.337 29.919 30.300 -0.074 0.000 0.851 74 R HN 0.483 nan 8.270 nan 0.000 0.434 75 E N 0.863 121.023 120.200 -0.067 0.000 2.110 75 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 75 E C 2.148 178.716 176.600 -0.053 0.000 0.988 75 E CA 0.906 57.276 56.400 -0.051 0.000 0.804 75 E CB -0.078 29.600 29.700 -0.036 0.000 0.745 75 E HN 0.312 nan 8.360 nan 0.000 0.458 76 L N 0.797 121.985 121.223 -0.059 0.000 2.093 76 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 76 L C 2.489 179.307 176.870 -0.087 0.000 1.085 76 L CA 1.187 55.996 54.840 -0.052 0.000 0.755 76 L CB -0.608 41.435 42.059 -0.027 0.000 0.904 76 L HN 0.190 nan 8.230 nan 0.000 0.435 77 Q N 0.330 120.063 119.800 -0.111 0.000 2.061 77 Q HA -0.277 4.061 4.340 -0.003 0.000 0.204 77 Q C 2.207 178.138 176.000 -0.115 0.000 0.984 77 Q CA 1.849 57.576 55.803 -0.126 0.000 0.846 77 Q CB -0.137 28.530 28.738 -0.118 0.000 0.902 77 Q HN 0.384 nan 8.270 nan 0.000 0.421 78 K N 0.565 120.913 120.400 -0.087 0.000 2.025 78 K HA -0.131 4.187 4.320 -0.003 0.000 0.207 78 K C 2.085 178.640 176.600 -0.075 0.000 1.049 78 K CA 1.178 57.422 56.287 -0.071 0.000 0.933 78 K CB -0.191 32.278 32.500 -0.052 0.000 0.714 78 K HN 0.173 nan 8.250 nan 0.000 0.438 79 A N 1.037 123.815 122.820 -0.069 0.000 1.902 79 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 79 A C 1.933 179.459 177.584 -0.097 0.000 1.181 79 A CA 2.057 54.056 52.037 -0.063 0.000 0.623 79 A CB -0.888 18.086 19.000 -0.044 0.000 0.818 79 A HN 0.511 nan 8.150 nan 0.000 0.443 80 N N -0.439 118.177 118.700 -0.140 0.000 2.188 80 N HA -0.148 4.590 4.740 -0.003 0.000 0.184 80 N C 1.893 177.175 175.510 -0.380 0.000 1.018 80 N CA 1.608 54.512 53.050 -0.243 0.000 0.858 80 N CB -0.244 38.086 38.487 -0.261 0.000 0.989 80 N HN 0.631 nan 8.380 nan 0.000 0.426 81 Q N -0.288 119.348 119.800 -0.273 0.000 2.224 81 Q HA -0.138 4.200 4.340 -0.003 0.000 0.203 81 Q C 1.569 177.509 176.000 -0.099 0.000 0.970 81 Q CA 1.035 56.708 55.803 -0.215 0.000 0.865 81 Q CB -0.037 28.642 28.738 -0.098 0.000 0.922 81 Q HN 0.537 nan 8.270 nan 0.000 0.445 82 E N 0.538 120.689 120.200 -0.082 0.000 2.285 82 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 82 E C 1.747 178.341 176.600 -0.010 0.000 0.997 82 E CA 0.397 56.779 56.400 -0.029 0.000 0.845 82 E CB 0.284 29.967 29.700 -0.028 0.000 0.782 82 E HN 0.379 nan 8.360 nan 0.000 0.491 83 Q N -0.448 119.327 119.800 -0.041 0.000 2.020 83 Q HA -0.142 4.196 4.340 -0.003 0.000 0.198 83 Q C 1.847 177.917 176.000 0.117 0.000 0.974 83 Q CA 1.264 57.072 55.803 0.010 0.000 0.829 83 Q CB -0.314 28.409 28.738 -0.025 0.000 0.894 83 Q HN 0.472 nan 8.270 nan 0.000 0.433 84 Y N 1.106 121.408 120.300 0.003 0.000 2.002 84 Y HA -0.251 4.297 4.550 -0.003 0.000 0.268 84 Y C 1.202 177.102 175.900 0.000 0.000 1.177 84 Y CA 0.240 58.341 58.100 0.001 0.000 1.111 84 Y CB -0.103 38.356 38.460 -0.000 0.000 0.952 84 Y HN 0.117 nan 8.280 nan 0.000 0.491 85 A N 1.747 124.678 122.820 0.186 0.000 2.415 85 A HA 0.095 4.413 4.320 -0.003 0.000 0.309 85 A C 0.179 177.802 177.584 0.065 0.000 1.356 85 A CA -0.313 51.780 52.037 0.094 0.000 0.998 85 A CB -0.219 18.825 19.000 0.073 0.000 1.145 85 A HN 0.384 nan 8.150 nan 0.000 0.545 86 E N 0.000 120.232 120.200 0.053 0.000 2.725 86 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 86 E CA 0.000 56.422 56.400 0.037 0.000 0.976 86 E CB 0.000 29.717 29.700 0.029 0.000 0.812 86 E HN 0.000 nan 8.360 nan 0.000 0.440