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 3cx5_1_V DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LAASLGDRVT IScRASQDIN NFLNWYQQKP DGTIKLLIYY DATA SEQUENCE TSRLHAGVPS RFSGSGSGTD YSLTISNLEP EDIATYFcQH HIKFPWTFGA DATA SEQUENCE GTKLEIK 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 0.000 176.317 176.300 0.029 0.000 2.045 1 D CA 0.000 54.034 54.000 0.056 0.000 0.868 1 D CB 0.000 40.857 40.800 0.094 0.000 0.688 2 I N 1.628 122.190 120.570 -0.013 0.000 2.662 2 I HA 0.014 4.184 4.170 0.000 0.000 0.285 2 I C 1.018 177.107 176.117 -0.048 0.000 1.161 2 I CA 0.625 61.852 61.300 -0.122 0.000 1.415 2 I CB -0.179 37.545 38.000 -0.461 0.000 1.385 2 I HN 0.160 nan 8.210 nan 0.000 0.552 3 E N 6.479 126.665 120.200 -0.022 0.000 2.183 3 E HA 0.653 5.003 4.350 0.000 0.000 0.271 3 E C -1.441 175.173 176.600 0.023 0.000 0.919 3 E CA -0.997 55.421 56.400 0.030 0.000 0.781 3 E CB 1.689 31.415 29.700 0.043 0.000 1.140 3 E HN 0.234 nan 8.360 nan 0.000 0.402 4 L N 2.568 123.825 121.223 0.056 0.000 2.280 4 L HA 0.274 4.614 4.340 0.000 0.000 0.287 4 L C -0.192 176.719 176.870 0.069 0.000 1.023 4 L CA -0.301 54.569 54.840 0.050 0.000 0.819 4 L CB 1.748 43.831 42.059 0.041 0.000 1.212 4 L HN 0.612 nan 8.230 nan 0.000 0.420 5 T N 3.051 117.641 114.554 0.061 0.000 2.794 5 T HA 0.232 4.582 4.350 0.000 0.000 0.304 5 T C 0.155 174.900 174.700 0.076 0.000 0.973 5 T CA -0.394 61.744 62.100 0.065 0.000 0.972 5 T CB -0.034 68.866 68.868 0.052 0.000 0.952 5 T HN 0.425 nan 8.240 nan 0.000 0.509 6 Q N 2.557 122.406 119.800 0.082 0.000 2.402 6 Q HA 0.253 4.593 4.340 0.000 0.000 0.238 6 Q C 0.251 176.305 176.000 0.090 0.000 1.126 6 Q CA -0.164 55.699 55.803 0.100 0.000 0.904 6 Q CB 0.561 29.356 28.738 0.095 0.000 1.357 6 Q HN 0.512 nan 8.270 nan 0.000 0.491 7 T N 3.243 117.854 114.554 0.095 0.000 2.807 7 T HA 0.518 4.868 4.350 0.000 0.000 0.279 7 T C -2.371 172.373 174.700 0.074 0.000 0.993 7 T CA -2.248 59.894 62.100 0.071 0.000 0.970 7 T CB 1.260 70.161 68.868 0.055 0.000 0.950 7 T HN 0.280 nan 8.240 nan 0.000 0.441 8 P HA 0.462 nan 4.420 nan 0.000 0.297 8 P C -1.065 176.263 177.300 0.048 0.000 1.303 8 P CA -0.475 62.650 63.100 0.043 0.000 0.753 8 P CB 0.721 32.438 31.700 0.028 0.000 1.281 9 V N -0.961 118.974 119.914 0.036 0.000 2.588 9 V HA 0.203 4.324 4.120 0.000 0.000 0.304 9 V C 0.247 176.358 176.094 0.028 0.000 1.042 9 V CA -0.494 61.825 62.300 0.031 0.000 0.877 9 V CB 0.866 32.706 31.823 0.028 0.000 0.996 9 V HN 0.732 nan 8.190 nan 0.000 0.425 10 S N 2.883 118.599 115.700 0.028 0.000 3.608 10 S HA -0.171 4.299 4.470 0.000 0.000 0.382 10 S C -0.313 174.305 174.600 0.029 0.000 0.945 10 S CA 0.199 58.416 58.200 0.029 0.000 1.256 10 S CB -1.049 62.164 63.200 0.023 0.000 0.913 10 S HN 0.801 nan 8.310 nan 0.000 0.518 11 L N 1.692 122.935 121.223 0.034 0.000 2.380 11 L HA 0.634 4.974 4.340 0.000 0.000 0.273 11 L C 0.428 177.312 176.870 0.023 0.000 1.138 11 L CA 0.558 55.412 54.840 0.024 0.000 0.832 11 L CB 0.542 42.612 42.059 0.018 0.000 1.124 11 L HN 0.469 nan 8.230 nan 0.000 0.454 12 A N 4.341 127.169 122.820 0.015 0.000 2.306 12 A HA 0.934 5.255 4.320 0.000 0.000 0.314 12 A C -0.444 177.142 177.584 0.004 0.000 1.164 12 A CA 0.180 52.225 52.037 0.013 0.000 0.822 12 A CB 0.911 19.918 19.000 0.011 0.000 1.130 12 A HN 1.242 nan 8.150 nan 0.000 0.496 13 A N 0.877 123.700 122.820 0.004 0.000 2.581 13 A HA 0.794 5.114 4.320 0.000 0.000 0.290 13 A C -0.081 177.501 177.584 -0.003 0.000 1.119 13 A CA -0.335 51.699 52.037 -0.005 0.000 0.670 13 A CB 0.448 19.439 19.000 -0.015 0.000 1.280 13 A HN 1.000 nan 8.150 nan 0.000 0.425 14 S N -0.894 114.800 115.700 -0.010 0.000 2.707 14 S HA 0.522 4.992 4.470 0.000 0.000 0.276 14 S C -0.213 174.382 174.600 -0.008 0.000 1.179 14 S CA -0.371 57.825 58.200 -0.007 0.000 0.992 14 S CB 0.525 63.718 63.200 -0.011 0.000 1.030 14 S HN 0.504 nan 8.310 nan 0.000 0.554 15 L N 2.078 123.298 121.223 -0.004 0.000 2.796 15 L HA 0.427 4.767 4.340 0.000 0.000 0.235 15 L C 1.263 178.127 176.870 -0.010 0.000 1.344 15 L CA 0.302 55.141 54.840 -0.003 0.000 1.245 15 L CB -0.532 41.530 42.059 0.004 0.000 1.556 15 L HN 0.976 nan 8.230 nan 0.000 0.423 16 G N -2.066 106.722 108.800 -0.020 0.000 4.142 16 G HA2 -0.093 3.867 3.960 0.000 0.000 0.200 16 G HA3 -0.093 3.867 3.960 0.000 0.000 0.200 16 G C -0.022 174.855 174.900 -0.038 0.000 0.811 16 G CA -0.119 44.965 45.100 -0.026 0.000 0.855 16 G HN 0.414 nan 8.290 nan 0.000 0.455 17 D N 1.413 121.790 120.400 -0.040 0.000 2.433 17 D HA 0.521 5.161 4.640 0.000 0.000 0.255 17 D C 0.801 177.059 176.300 -0.070 0.000 1.226 17 D CA -0.345 53.626 54.000 -0.048 0.000 1.015 17 D CB 0.670 41.447 40.800 -0.039 0.000 1.091 17 D HN 0.403 nan 8.370 nan 0.000 0.527 18 R N -0.821 119.633 120.500 -0.076 0.000 2.574 18 R HA 0.734 5.074 4.340 0.000 0.000 0.266 18 R C -0.432 175.803 176.300 -0.108 0.000 1.157 18 R CA -1.042 54.996 56.100 -0.103 0.000 1.187 18 R CB 0.185 30.427 30.300 -0.096 0.000 1.179 18 R HN 0.323 nan 8.270 nan 0.000 0.600 19 V N -1.559 118.270 119.914 -0.142 0.000 3.242 19 V HA 0.643 4.763 4.120 0.000 0.000 0.298 19 V C -1.626 174.367 176.094 -0.169 0.000 1.352 19 V CA -0.305 61.911 62.300 -0.140 0.000 1.052 19 V CB 2.906 34.638 31.823 -0.152 0.000 1.101 19 V HN 0.999 nan 8.190 nan 0.000 0.446 20 T N 5.180 119.649 114.554 -0.142 0.000 3.193 20 T HA 0.623 4.974 4.350 0.000 0.000 0.332 20 T C -1.101 173.537 174.700 -0.104 0.000 1.208 20 T CA -0.179 61.832 62.100 -0.147 0.000 1.080 20 T CB 1.173 69.978 68.868 -0.105 0.000 1.180 20 T HN 0.588 nan 8.240 nan 0.000 0.469 21 I N 2.034 122.528 120.570 -0.126 0.000 2.957 21 I HA 0.794 4.964 4.170 0.000 0.000 0.310 21 I C 0.092 176.277 176.117 0.113 0.000 1.063 21 I CA -0.954 60.347 61.300 0.001 0.000 1.033 21 I CB 2.352 40.368 38.000 0.026 0.000 1.230 21 I HN 0.738 nan 8.210 nan 0.000 0.447 22 S N 1.470 117.316 115.700 0.244 0.000 2.618 22 S HA 0.706 5.176 4.470 0.000 0.000 0.277 22 S C -1.376 173.419 174.600 0.324 0.000 1.138 22 S CA -0.666 57.716 58.200 0.303 0.000 0.844 22 S CB 1.916 65.209 63.200 0.155 0.000 1.127 22 S HN 0.645 nan 8.310 nan 0.000 0.474 23 c N 1.583 120.361 118.600 0.297 0.000 2.442 23 c HA 0.654 5.224 4.570 0.000 0.000 0.335 23 c C -0.113 174.084 174.090 0.179 0.000 1.134 23 c CA -0.583 55.846 56.329 0.167 0.000 1.344 23 c CB 0.479 42.984 42.510 -0.008 0.000 1.956 23 c HN 0.976 nan 8.230 nan 0.000 0.438 24 R N 2.382 122.948 120.500 0.111 0.000 2.255 24 R HA 0.699 5.040 4.340 0.000 0.000 0.326 24 R C -0.111 176.225 176.300 0.061 0.000 0.986 24 R CA -0.008 56.141 56.100 0.082 0.000 0.847 24 R CB 0.939 31.270 30.300 0.050 0.000 1.111 24 R HN 0.866 nan 8.270 nan 0.000 0.452 25 A N 2.161 125.018 122.820 0.061 0.000 2.295 25 A HA 0.247 4.567 4.320 0.000 0.000 0.318 25 A C 0.848 178.430 177.584 -0.004 0.000 1.134 25 A CA -0.434 51.612 52.037 0.014 0.000 0.827 25 A CB 1.152 20.154 19.000 0.003 0.000 1.136 25 A HN 0.920 nan 8.150 nan 0.000 0.493 26 S N 0.301 115.986 115.700 -0.025 0.000 2.562 26 S HA 0.085 4.555 4.470 0.000 0.000 0.221 26 S C 0.551 175.135 174.600 -0.026 0.000 0.975 26 S CA 0.738 58.926 58.200 -0.019 0.000 0.918 26 S CB -0.158 63.033 63.200 -0.015 0.000 0.772 26 S HN 0.803 nan 8.310 nan 0.000 0.531 27 Q N 0.128 119.903 119.800 -0.043 0.000 2.553 27 Q HA 0.356 4.696 4.340 0.000 0.000 0.293 27 Q C -2.167 173.819 176.000 -0.023 0.000 1.038 27 Q CA -0.804 54.977 55.803 -0.036 0.000 0.777 27 Q CB 1.716 30.420 28.738 -0.056 0.000 1.487 27 Q HN 0.214 nan 8.270 nan 0.000 0.426 28 D N 1.562 121.959 120.400 -0.005 0.000 2.343 28 D HA 0.325 4.965 4.640 0.000 0.000 0.255 28 D C -0.668 175.655 176.300 0.038 0.000 1.187 28 D CA -0.166 53.844 54.000 0.017 0.000 0.875 28 D CB 0.340 41.150 40.800 0.017 0.000 1.136 28 D HN 0.413 nan 8.370 nan 0.000 0.469 29 I N 0.929 121.543 120.570 0.074 0.000 2.436 29 I HA 0.442 4.612 4.170 0.000 0.000 0.289 29 I C 0.506 176.706 176.117 0.138 0.000 1.010 29 I CA -0.969 60.400 61.300 0.114 0.000 1.098 29 I CB 1.777 39.817 38.000 0.068 0.000 1.266 29 I HN 0.218 nan 8.210 nan 0.000 0.434 30 N N 4.380 123.170 118.700 0.150 0.000 2.020 30 N HA -0.222 4.518 4.740 0.000 0.000 0.199 30 N C 0.446 175.873 175.510 -0.139 0.000 1.059 30 N CA 2.567 55.615 53.050 -0.003 0.000 0.877 30 N CB -0.240 38.217 38.487 -0.050 0.000 1.078 30 N HN 0.814 nan 8.380 nan 0.000 0.452 31 N N -2.782 115.640 118.700 -0.463 0.000 1.958 31 N HA 0.176 4.916 4.740 0.000 0.000 0.223 31 N C -1.138 173.909 175.510 -0.772 0.000 1.395 31 N CA -0.242 52.442 53.050 -0.611 0.000 0.737 31 N CB 0.596 38.488 38.487 -0.991 0.000 1.155 31 N HN 0.010 nan 8.380 nan 0.000 0.529 32 F N 2.150 121.865 119.950 -0.392 0.000 2.685 32 F HA 0.260 4.788 4.527 0.000 0.000 0.349 32 F C 0.015 175.353 175.800 -0.770 0.000 1.294 32 F CA 0.028 57.655 58.000 -0.622 0.000 1.201 32 F CB -0.250 38.270 39.000 -0.800 0.000 1.615 32 F HN 0.029 nan 8.300 nan 0.000 0.674 33 L N 2.488 123.480 121.223 -0.385 0.000 2.470 33 L HA 0.476 4.816 4.340 0.000 0.000 0.268 33 L C -1.070 175.663 176.870 -0.229 0.000 0.964 33 L CA -0.360 54.227 54.840 -0.422 0.000 0.839 33 L CB 1.548 43.089 42.059 -0.865 0.000 1.276 33 L HN 0.315 nan 8.230 nan 0.000 0.403 34 N N 2.721 121.290 118.700 -0.219 0.000 2.525 34 N HA 0.648 5.389 4.740 0.000 0.000 0.288 34 N C -1.929 173.335 175.510 -0.411 0.000 1.242 34 N CA -0.605 52.331 53.050 -0.190 0.000 0.905 34 N CB 1.250 39.617 38.487 -0.200 0.000 1.258 34 N HN 0.396 nan 8.380 nan 0.000 0.551 35 W N 0.701 121.858 121.300 -0.237 0.000 2.830 35 W HA 0.402 5.062 4.660 0.000 0.000 0.335 35 W C -1.442 174.959 176.519 -0.196 0.000 1.043 35 W CA -0.488 56.821 57.345 -0.061 0.000 1.239 35 W CB 0.779 30.262 29.460 0.038 0.000 1.378 35 W HN 0.367 nan 8.180 nan 0.000 0.456 36 Y N 1.477 122.067 120.300 0.484 0.000 2.429 36 Y HA 0.350 4.900 4.550 0.000 0.000 0.342 36 Y C 0.203 176.344 175.900 0.401 0.000 1.004 36 Y CA -1.231 57.091 58.100 0.369 0.000 1.075 36 Y CB 1.966 40.605 38.460 0.298 0.000 1.214 36 Y HN 0.287 nan 8.280 nan 0.000 0.455 37 Q N 3.233 123.265 119.800 0.388 0.000 2.390 37 Q HA 0.147 4.488 4.340 0.000 0.000 0.249 37 Q C -0.774 175.289 176.000 0.106 0.000 0.996 37 Q CA -0.655 55.246 55.803 0.164 0.000 0.899 37 Q CB 0.824 29.641 28.738 0.132 0.000 1.216 37 Q HN 0.556 nan 8.270 nan 0.000 0.465 38 Q N 4.628 124.480 119.800 0.087 0.000 2.490 38 Q HA 0.127 4.467 4.340 0.000 0.000 0.226 38 Q C -0.794 175.215 176.000 0.014 0.000 1.132 38 Q CA -0.178 55.686 55.803 0.101 0.000 0.928 38 Q CB 0.421 29.320 28.738 0.269 0.000 1.299 38 Q HN 0.491 nan 8.270 nan 0.000 0.528 39 K N 3.146 123.550 120.400 0.007 0.000 2.397 39 K HA 0.009 4.329 4.320 0.000 0.000 0.265 39 K C -1.670 174.936 176.600 0.009 0.000 0.982 39 K CA -1.363 54.925 56.287 0.001 0.000 0.931 39 K CB 0.086 32.595 32.500 0.015 0.000 0.943 39 K HN 0.293 nan 8.250 nan 0.000 0.501 40 P HA -0.177 nan 4.420 nan 0.000 0.216 40 P C 0.534 177.842 177.300 0.013 0.000 1.150 40 P CA 1.398 64.507 63.100 0.014 0.000 0.837 40 P CB 0.124 31.833 31.700 0.015 0.000 0.786 41 D N -1.707 118.700 120.400 0.012 0.000 2.363 41 D HA 0.017 4.657 4.640 0.000 0.000 0.226 41 D C 1.249 177.552 176.300 0.005 0.000 1.020 41 D CA 0.842 54.848 54.000 0.009 0.000 0.892 41 D CB -0.795 40.011 40.800 0.011 0.000 0.900 41 D HN 0.253 nan 8.370 nan 0.000 0.531 42 G N -0.071 108.732 108.800 0.005 0.000 2.141 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.231 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.231 42 G C 0.193 175.089 174.900 -0.006 0.000 0.984 42 G CA 0.199 45.297 45.100 -0.004 0.000 0.660 42 G HN 0.404 nan 8.290 nan 0.000 0.525 43 T N 1.159 115.716 114.554 0.005 0.000 2.729 43 T HA 0.531 4.881 4.350 0.000 0.000 0.296 43 T C 0.357 175.070 174.700 0.022 0.000 0.928 43 T CA -0.029 62.077 62.100 0.011 0.000 1.045 43 T CB 1.554 70.433 68.868 0.018 0.000 0.902 43 T HN 0.545 nan 8.240 nan 0.000 0.500 44 I N 4.099 124.679 120.570 0.017 0.000 2.321 44 I HA 0.459 4.629 4.170 0.000 0.000 0.291 44 I C -0.515 175.651 176.117 0.083 0.000 0.998 44 I CA -0.636 60.693 61.300 0.047 0.000 1.227 44 I CB 0.477 38.469 38.000 -0.013 0.000 1.368 44 I HN 0.441 nan 8.210 nan 0.000 0.466 45 K N 6.869 127.348 120.400 0.132 0.000 2.318 45 K HA 0.433 4.753 4.320 0.000 0.000 0.249 45 K C -1.222 175.482 176.600 0.173 0.000 0.942 45 K CA -0.978 55.380 56.287 0.119 0.000 0.808 45 K CB 2.578 35.125 32.500 0.079 0.000 1.189 45 K HN 0.446 nan 8.250 nan 0.000 0.428 46 L N 3.204 124.452 121.223 0.041 0.000 2.380 46 L HA 0.176 4.516 4.340 0.000 0.000 0.273 46 L C 0.028 176.851 176.870 -0.077 0.000 1.138 46 L CA 0.491 55.257 54.840 -0.123 0.000 0.832 46 L CB 0.303 42.131 42.059 -0.384 0.000 1.124 46 L HN 0.756 nan 8.230 nan 0.000 0.454 47 L N 4.512 125.709 121.223 -0.043 0.000 2.519 47 L HA 0.345 4.685 4.340 0.000 0.000 0.194 47 L C -0.194 176.729 176.870 0.088 0.000 1.072 47 L CA -0.037 54.807 54.840 0.007 0.000 0.845 47 L CB 0.244 42.303 42.059 -0.001 0.000 1.138 47 L HN 0.429 nan 8.230 nan 0.000 0.487 48 I N -0.406 120.243 120.570 0.131 0.000 2.647 48 I HA 0.323 4.493 4.170 0.000 0.000 0.295 48 I C -1.178 175.069 176.117 0.217 0.000 1.078 48 I CA -0.664 60.739 61.300 0.173 0.000 1.048 48 I CB 1.796 39.914 38.000 0.197 0.000 1.239 48 I HN 0.033 nan 8.210 nan 0.000 0.421 49 Y N 2.304 122.652 120.300 0.081 0.000 2.581 49 Y HA 0.554 5.104 4.550 0.000 0.000 0.345 49 Y C -0.166 175.846 175.900 0.187 0.000 1.036 49 Y CA -2.077 56.069 58.100 0.077 0.000 1.042 49 Y CB 0.680 39.158 38.460 0.030 0.000 1.289 49 Y HN 0.577 nan 8.280 nan 0.000 0.471 50 Y N 2.527 122.901 120.300 0.124 0.000 3.027 50 Y HA -0.342 4.208 4.550 0.000 0.000 0.195 50 Y C 1.432 177.279 175.900 -0.087 0.000 1.381 50 Y CA 1.829 59.922 58.100 -0.012 0.000 1.015 50 Y CB -1.149 37.302 38.460 -0.014 0.000 1.329 50 Y HN 1.309 nan 8.280 nan 0.000 0.462 51 T N -1.603 112.866 114.554 -0.141 0.000 11.467 51 T HA -0.426 3.924 4.350 0.000 0.000 0.418 51 T C 1.154 175.879 174.700 0.041 0.000 1.452 51 T CA 3.344 65.413 62.100 -0.051 0.000 2.418 51 T CB -1.504 67.318 68.868 -0.077 0.000 2.886 51 T HN 1.344 nan 8.240 nan 0.000 0.971 52 S N -0.849 114.828 115.700 -0.038 0.000 2.651 52 S HA 0.402 4.872 4.470 0.000 0.000 0.259 52 S C 0.432 174.970 174.600 -0.103 0.000 1.073 52 S CA -0.500 57.675 58.200 -0.042 0.000 1.090 52 S CB 0.273 63.451 63.200 -0.038 0.000 1.042 52 S HN 0.630 nan 8.310 nan 0.000 0.581 53 R N 1.379 121.746 120.500 -0.223 0.000 2.421 53 R HA 0.348 4.688 4.340 0.000 0.000 0.305 53 R C -1.119 174.942 176.300 -0.398 0.000 1.039 53 R CA -0.236 55.619 56.100 -0.409 0.000 1.003 53 R CB 0.193 30.033 30.300 -0.768 0.000 0.959 53 R HN 0.220 nan 8.270 nan 0.000 0.427 54 L N 3.033 124.169 121.223 -0.145 0.000 2.395 54 L HA 0.153 4.493 4.340 0.000 0.000 0.269 54 L C 1.000 177.982 176.870 0.187 0.000 1.133 54 L CA 0.214 55.065 54.840 0.019 0.000 0.812 54 L CB 0.346 42.419 42.059 0.022 0.000 1.125 54 L HN 0.460 nan 8.230 nan 0.000 0.452 55 H N 1.814 120.987 119.070 0.171 0.000 2.508 55 H HA 0.500 5.056 4.556 0.000 0.000 0.358 55 H C -0.403 174.978 175.328 0.089 0.000 1.212 55 H CA -0.658 55.513 56.048 0.205 0.000 1.356 55 H CB 1.455 31.296 29.762 0.133 0.000 1.525 55 H HN 0.747 nan 8.280 nan 0.000 0.578 56 A N 0.884 123.272 122.820 -0.721 0.000 2.520 56 A HA 0.328 4.648 4.320 0.000 0.000 0.245 56 A C 1.408 178.859 177.584 -0.222 0.000 1.072 56 A CA 0.734 52.516 52.037 -0.425 0.000 0.761 56 A CB -0.729 17.999 19.000 -0.453 0.000 1.004 56 A HN 1.107 nan 8.150 nan 0.000 0.499 57 G N 0.613 109.358 108.800 -0.092 0.000 2.268 57 G HA2 -0.146 3.814 3.960 0.000 0.000 0.240 57 G HA3 -0.146 3.814 3.960 0.000 0.000 0.240 57 G C 0.658 175.549 174.900 -0.015 0.000 1.010 57 G CA 0.573 45.654 45.100 -0.030 0.000 0.618 57 G HN 2.359 nan 8.290 nan 0.000 0.516 58 V N 0.360 120.259 119.914 -0.026 0.000 2.521 58 V HA 0.629 4.749 4.120 0.000 0.000 0.286 58 V C -0.985 175.101 176.094 -0.014 0.000 1.034 58 V CA -1.718 60.532 62.300 -0.084 0.000 1.045 58 V CB 0.456 32.187 31.823 -0.154 0.000 0.974 58 V HN 0.174 nan 8.190 nan 0.000 0.480 59 P HA 0.122 nan 4.420 nan 0.000 0.269 59 P C 0.971 178.372 177.300 0.168 0.000 1.211 59 P CA 0.433 63.612 63.100 0.133 0.000 0.781 59 P CB 0.463 32.294 31.700 0.218 0.000 0.877 60 S N 0.723 116.489 115.700 0.110 0.000 2.603 60 S HA -0.066 4.404 4.470 0.000 0.000 0.229 60 S C 1.412 176.060 174.600 0.080 0.000 0.972 60 S CA 0.422 58.669 58.200 0.080 0.000 0.935 60 S CB -0.507 62.718 63.200 0.041 0.000 0.769 60 S HN 0.340 nan 8.310 nan 0.000 0.536 61 R N -0.172 120.399 120.500 0.120 0.000 2.115 61 R HA 0.208 4.548 4.340 0.000 0.000 0.226 61 R C -0.179 176.073 176.300 -0.080 0.000 1.100 61 R CA 0.495 56.598 56.100 0.004 0.000 0.980 61 R CB -0.147 30.129 30.300 -0.040 0.000 0.875 61 R HN 0.429 nan 8.270 nan 0.000 0.445 62 F N 0.466 120.375 119.950 -0.068 0.000 2.389 62 F HA 0.154 4.681 4.527 0.000 0.000 0.337 62 F C 0.473 176.201 175.800 -0.120 0.000 1.112 62 F CA 0.028 57.959 58.000 -0.114 0.000 1.192 62 F CB 1.329 40.275 39.000 -0.091 0.000 1.185 62 F HN -0.203 nan 8.300 nan 0.000 0.552 63 S N 0.370 116.056 115.700 -0.024 0.000 2.536 63 S HA 0.675 5.145 4.470 0.000 0.000 0.271 63 S C -0.425 174.095 174.600 -0.133 0.000 1.134 63 S CA -0.955 57.206 58.200 -0.065 0.000 0.897 63 S CB 1.903 65.052 63.200 -0.084 0.000 1.094 63 S HN 0.910 nan 8.310 nan 0.000 0.473 64 G N 1.117 109.865 108.800 -0.088 0.000 2.448 64 G HA2 0.753 4.713 3.960 0.000 0.000 0.324 64 G HA3 0.753 4.713 3.960 0.000 0.000 0.324 64 G C -0.709 174.183 174.900 -0.014 0.000 1.203 64 G CA -0.667 44.391 45.100 -0.071 0.000 0.954 64 G HN 0.982 nan 8.290 nan 0.000 0.480 65 S N -0.650 115.076 115.700 0.042 0.000 2.615 65 S HA 0.931 5.401 4.470 0.000 0.000 0.269 65 S C -0.172 174.497 174.600 0.115 0.000 1.161 65 S CA -0.146 58.080 58.200 0.044 0.000 0.817 65 S CB 1.568 64.759 63.200 -0.014 0.000 1.131 65 S HN 2.607 nan 8.310 nan 0.000 0.467 66 G N -0.001 108.811 108.800 0.019 0.000 2.515 66 G HA2 0.459 4.419 3.960 0.000 0.000 0.686 66 G HA3 0.459 4.419 3.960 0.000 0.000 0.686 66 G C -0.589 174.185 174.900 -0.211 0.000 1.274 66 G CA 0.033 45.061 45.100 -0.120 0.000 0.874 66 G HN 2.386 nan 8.290 nan 0.000 0.631 67 S N -0.774 114.633 115.700 -0.488 0.000 2.587 67 S HA 0.948 5.418 4.470 0.000 0.000 0.269 67 S C 1.071 175.421 174.600 -0.416 0.000 1.154 67 S CA 0.713 58.697 58.200 -0.359 0.000 0.824 67 S CB 1.355 64.460 63.200 -0.159 0.000 1.118 67 S HN 3.065 nan 8.310 nan 0.000 0.462 68 G N 1.019 109.698 108.800 -0.202 0.000 5.155 68 G HA2 -0.331 3.629 3.960 0.000 0.000 0.239 68 G HA3 -0.331 3.629 3.960 0.000 0.000 0.239 68 G C 0.816 175.658 174.900 -0.097 0.000 1.409 68 G CA 1.406 46.430 45.100 -0.128 0.000 0.927 68 G HN 1.998 nan 8.290 nan 0.000 0.710 69 T N -0.270 114.144 114.554 -0.233 0.000 3.172 69 T HA 0.233 4.583 4.350 0.000 0.000 0.261 69 T C -0.786 173.802 174.700 -0.187 0.000 0.854 69 T CA 1.059 63.103 62.100 -0.094 0.000 0.848 69 T CB 0.250 69.092 68.868 -0.043 0.000 1.267 69 T HN 0.435 nan 8.240 nan 0.000 0.581 70 D N 1.280 121.434 120.400 -0.410 0.000 2.233 70 D HA 0.494 5.135 4.640 0.000 0.000 0.240 70 D C -1.068 174.885 176.300 -0.577 0.000 1.074 70 D CA -0.024 53.795 54.000 -0.301 0.000 0.838 70 D CB 1.370 42.065 40.800 -0.175 0.000 1.124 70 D HN 0.370 nan 8.370 nan 0.000 0.475 71 Y N -0.071 120.267 120.300 0.063 0.000 2.698 71 Y HA 0.511 5.061 4.550 0.000 0.000 0.332 71 Y C 0.400 176.424 175.900 0.205 0.000 1.119 71 Y CA -0.827 57.351 58.100 0.129 0.000 1.109 71 Y CB 2.131 40.689 38.460 0.164 0.000 1.308 71 Y HN 0.261 nan 8.280 nan 0.000 0.499 72 S N 0.588 116.545 115.700 0.428 0.000 2.588 72 S HA 0.625 5.095 4.470 0.000 0.000 0.269 72 S C -2.621 171.895 174.600 -0.140 0.000 1.157 72 S CA -0.645 57.670 58.200 0.191 0.000 0.824 72 S CB 1.432 64.653 63.200 0.035 0.000 1.126 72 S HN 0.577 nan 8.310 nan 0.000 0.464 73 L N 4.011 124.923 121.223 -0.518 0.000 2.485 73 L HA 0.518 4.859 4.340 0.000 0.000 0.260 73 L C -0.804 175.749 176.870 -0.528 0.000 0.998 73 L CA 0.000 54.308 54.840 -0.887 0.000 0.883 73 L CB 0.690 41.689 42.059 -1.766 0.000 1.196 73 L HN 0.845 nan 8.230 nan 0.000 0.443 74 T N 5.356 119.688 114.554 -0.370 0.000 2.928 74 T HA 0.691 5.041 4.350 0.000 0.000 0.284 74 T C 0.156 174.650 174.700 -0.344 0.000 1.008 74 T CA -0.273 61.650 62.100 -0.294 0.000 1.057 74 T CB 1.986 70.737 68.868 -0.195 0.000 1.018 74 T HN 0.434 nan 8.240 nan 0.000 0.493 75 I N 0.871 121.231 120.570 -0.349 0.000 2.647 75 I HA 0.303 4.473 4.170 0.000 0.000 0.295 75 I C 1.161 177.112 176.117 -0.276 0.000 1.078 75 I CA -0.715 60.328 61.300 -0.429 0.000 1.048 75 I CB 2.314 39.951 38.000 -0.604 0.000 1.239 75 I HN 0.649 nan 8.210 nan 0.000 0.421 76 S N 4.316 119.875 115.700 -0.236 0.000 2.326 76 S HA -0.015 4.455 4.470 0.000 0.000 0.211 76 S C 0.374 174.893 174.600 -0.135 0.000 1.031 76 S CA 1.270 59.381 58.200 -0.148 0.000 0.985 76 S CB -0.060 63.077 63.200 -0.106 0.000 0.961 76 S HN 0.838 nan 8.310 nan 0.000 0.436 77 N N -0.028 118.593 118.700 -0.131 0.000 2.352 77 N HA 0.427 5.167 4.740 0.000 0.000 0.291 77 N C -0.884 174.563 175.510 -0.106 0.000 1.040 77 N CA -0.575 52.416 53.050 -0.098 0.000 0.864 77 N CB 1.286 39.739 38.487 -0.058 0.000 1.440 77 N HN 0.076 nan 8.380 nan 0.000 0.483 78 L N 1.299 122.466 121.223 -0.093 0.000 2.660 78 L HA 0.155 4.495 4.340 0.000 0.000 0.238 78 L C 2.070 178.929 176.870 -0.019 0.000 1.161 78 L CA 0.581 55.380 54.840 -0.068 0.000 0.937 78 L CB -1.240 40.785 42.059 -0.058 0.000 1.122 78 L HN 0.837 nan 8.230 nan 0.000 0.435 79 E N 0.600 120.790 120.200 -0.017 0.000 2.049 79 E HA -0.165 4.185 4.350 0.000 0.000 0.198 79 E C -0.914 175.698 176.600 0.021 0.000 1.007 79 E CA 0.785 57.186 56.400 0.002 0.000 0.809 79 E CB -0.450 29.249 29.700 -0.001 0.000 0.749 79 E HN 0.344 nan 8.360 nan 0.000 0.450 80 P HA -0.071 nan 4.420 nan 0.000 0.288 80 P C -0.799 176.544 177.300 0.072 0.000 1.291 80 P CA 0.096 63.231 63.100 0.058 0.000 0.766 80 P CB 0.161 31.910 31.700 0.082 0.000 1.242 81 E N 0.400 120.650 120.200 0.084 0.000 2.467 81 E HA -0.011 4.339 4.350 0.000 0.000 0.321 81 E C -0.679 176.001 176.600 0.133 0.000 1.388 81 E CA 0.290 56.743 56.400 0.089 0.000 1.508 81 E CB -1.180 28.563 29.700 0.072 0.000 1.250 81 E HN 0.221 nan 8.360 nan 0.000 0.500 82 D N 1.068 121.562 120.400 0.156 0.000 2.336 82 D HA 0.046 4.686 4.640 0.000 0.000 0.229 82 D C 0.787 177.224 176.300 0.228 0.000 1.061 82 D CA 0.014 54.167 54.000 0.255 0.000 0.875 82 D CB -0.159 40.761 40.800 0.200 0.000 0.904 82 D HN 0.593 nan 8.370 nan 0.000 0.525 83 I N -1.043 119.606 120.570 0.131 0.000 2.574 83 I HA 0.411 4.582 4.170 0.000 0.000 0.291 83 I C 0.133 176.271 176.117 0.034 0.000 1.131 83 I CA -0.278 61.073 61.300 0.085 0.000 1.352 83 I CB -0.243 37.792 38.000 0.058 0.000 1.431 83 I HN -0.176 nan 8.210 nan 0.000 0.543 84 A N 4.114 126.920 122.820 -0.025 0.000 2.522 84 A HA 0.631 4.951 4.320 0.000 0.000 0.291 84 A C -0.375 177.020 177.584 -0.315 0.000 1.039 84 A CA -0.750 51.188 52.037 -0.164 0.000 0.643 84 A CB 0.899 19.765 19.000 -0.223 0.000 1.310 84 A HN 0.566 nan 8.150 nan 0.000 0.436 85 T N 1.221 115.627 114.554 -0.247 0.000 2.845 85 T HA 0.579 4.929 4.350 0.000 0.000 0.288 85 T C -1.106 173.408 174.700 -0.311 0.000 0.980 85 T CA 0.546 62.525 62.100 -0.203 0.000 1.071 85 T CB 0.096 68.928 68.868 -0.060 0.000 0.941 85 T HN 0.343 nan 8.240 nan 0.000 0.487 86 Y N 1.743 122.052 120.300 0.016 0.000 2.335 86 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 86 Y C -0.309 175.628 175.900 0.061 0.000 0.977 86 Y CA -1.099 57.117 58.100 0.195 0.000 1.114 86 Y CB 0.949 39.589 38.460 0.299 0.000 1.182 86 Y HN 0.538 nan 8.280 nan 0.000 0.463 87 F N 1.888 122.131 119.950 0.487 0.000 2.575 87 F HA 0.717 5.244 4.527 0.000 0.000 0.330 87 F C -0.190 175.777 175.800 0.277 0.000 1.056 87 F CA -1.129 57.095 58.000 0.374 0.000 0.964 87 F CB 1.610 40.828 39.000 0.364 0.000 1.258 87 F HN 0.529 nan 8.300 nan 0.000 0.484 88 c N 0.891 119.633 118.600 0.237 0.000 2.535 88 c HA 0.842 5.412 4.570 0.000 0.000 0.319 88 c C -0.979 173.040 174.090 -0.118 0.000 1.171 88 c CA -0.772 55.400 56.329 -0.262 0.000 1.394 88 c CB 0.660 42.576 42.510 -0.990 0.000 1.990 88 c HN 0.949 nan 8.230 nan 0.000 0.466 89 Q N 2.514 122.176 119.800 -0.230 0.000 2.416 89 Q HA 0.782 5.122 4.340 0.000 0.000 0.279 89 Q C -0.786 175.047 176.000 -0.278 0.000 1.101 89 Q CA -0.378 55.173 55.803 -0.420 0.000 0.830 89 Q CB 1.672 29.879 28.738 -0.885 0.000 1.402 89 Q HN 0.955 nan 8.270 nan 0.000 0.445 90 H N -0.110 118.771 119.070 -0.315 0.000 2.710 90 H HA 0.428 4.984 4.556 0.000 0.000 0.361 90 H C -0.775 174.357 175.328 -0.328 0.000 1.175 90 H CA -0.743 55.122 56.048 -0.305 0.000 1.206 90 H CB 1.626 31.255 29.762 -0.223 0.000 1.750 90 H HN 1.078 nan 8.280 nan 0.000 0.553 91 H N 3.056 121.809 119.070 -0.530 0.000 3.204 91 H HA 0.083 4.639 4.556 0.000 0.000 0.240 91 H C 0.911 175.912 175.328 -0.545 0.000 1.259 91 H CA -0.159 55.388 56.048 -0.835 0.000 0.991 91 H CB -0.167 28.853 29.762 -1.237 0.000 2.583 91 H HN 0.531 nan 8.280 nan 0.000 0.638 92 I N -1.077 119.326 120.570 -0.279 0.000 2.761 92 I HA 0.205 4.375 4.170 0.000 0.000 0.261 92 I C 0.194 176.185 176.117 -0.210 0.000 1.198 92 I CA 1.086 62.174 61.300 -0.353 0.000 1.482 92 I CB -0.087 37.888 38.000 -0.042 0.000 1.100 92 I HN 0.125 nan 8.210 nan 0.000 0.445 93 K N 0.169 120.513 120.400 -0.093 0.000 2.607 93 K HA 0.360 4.680 4.320 0.000 0.000 0.287 93 K C -1.778 174.784 176.600 -0.063 0.000 0.996 93 K CA -0.655 55.591 56.287 -0.068 0.000 0.876 93 K CB 1.825 34.364 32.500 0.065 0.000 1.496 93 K HN -0.078 nan 8.250 nan 0.000 0.415 94 F N 2.462 122.489 119.950 0.128 0.000 2.375 94 F HA 0.392 4.919 4.527 0.000 0.000 0.333 94 F C -1.335 174.495 175.800 0.051 0.000 1.104 94 F CA -1.375 56.634 58.000 0.015 0.000 1.149 94 F CB 0.507 39.429 39.000 -0.129 0.000 1.190 94 F HN 0.299 nan 8.300 nan 0.000 0.533 95 P HA 0.113 nan 4.420 nan 0.000 0.284 95 P C -1.144 176.264 177.300 0.179 0.000 1.258 95 P CA -0.533 62.661 63.100 0.157 0.000 0.824 95 P CB 0.783 32.546 31.700 0.104 0.000 1.038 96 W N 1.060 122.326 121.300 -0.057 0.000 2.190 96 W HA 0.280 4.940 4.660 0.000 0.000 0.330 96 W C 0.309 176.750 176.519 -0.130 0.000 1.299 96 W CA 0.141 57.271 57.345 -0.359 0.000 1.215 96 W CB -0.421 28.839 29.460 -0.334 0.000 1.147 96 W HN 0.208 nan 8.180 nan 0.000 0.563 97 T N 3.271 117.871 114.554 0.078 0.000 2.900 97 T HA 0.623 4.973 4.350 0.000 0.000 0.295 97 T C -0.591 174.149 174.700 0.067 0.000 1.044 97 T CA -0.498 61.747 62.100 0.242 0.000 0.995 97 T CB 1.486 70.552 68.868 0.330 0.000 1.072 97 T HN 0.046 nan 8.240 nan 0.000 0.473 98 F N -0.114 119.926 119.950 0.150 0.000 2.656 98 F HA 0.793 5.321 4.527 0.000 0.000 0.394 98 F C 1.287 177.187 175.800 0.167 0.000 1.168 98 F CA -0.767 57.322 58.000 0.149 0.000 1.135 98 F CB 0.845 39.915 39.000 0.117 0.000 1.480 98 F HN 0.740 nan 8.300 nan 0.000 0.500 99 G N -0.763 108.314 108.800 0.460 0.000 2.971 99 G HA2 0.503 4.463 3.960 0.000 0.000 0.235 99 G HA3 0.503 4.463 3.960 0.000 0.000 0.235 99 G C 0.114 175.218 174.900 0.340 0.000 1.351 99 G CA -0.225 45.054 45.100 0.299 0.000 1.039 99 G HN 0.727 nan 8.290 nan 0.000 0.563 100 A N -1.978 120.959 122.820 0.196 0.000 2.072 100 A HA 0.557 4.878 4.320 0.000 0.000 0.216 100 A C 1.450 179.047 177.584 0.021 0.000 1.156 100 A CA 1.686 53.816 52.037 0.156 0.000 0.701 100 A CB -0.819 18.236 19.000 0.092 0.000 0.816 100 A HN 2.531 nan 8.150 nan 0.000 0.458 101 G N -2.651 106.040 108.800 -0.181 0.000 2.592 101 G HA2 0.195 4.155 3.960 0.000 0.000 0.684 101 G HA3 0.195 4.155 3.960 0.000 0.000 0.684 101 G C -0.455 174.303 174.900 -0.236 0.000 1.291 101 G CA -0.339 44.372 45.100 -0.648 0.000 0.891 101 G HN 0.842 nan 8.290 nan 0.000 0.544 102 T N 0.549 114.989 114.554 -0.190 0.000 3.262 102 T HA 0.349 4.700 4.350 0.000 0.000 0.336 102 T C -0.082 174.646 174.700 0.047 0.000 0.911 102 T CA -0.540 61.562 62.100 0.005 0.000 1.154 102 T CB 1.081 70.019 68.868 0.118 0.000 1.007 102 T HN 0.754 nan 8.240 nan 0.000 0.488 103 K N 3.308 123.711 120.400 0.005 0.000 2.363 103 K HA 0.291 4.611 4.320 0.000 0.000 0.289 103 K C -0.094 176.546 176.600 0.067 0.000 1.063 103 K CA -0.659 55.640 56.287 0.021 0.000 0.967 103 K CB 0.261 32.767 32.500 0.009 0.000 0.987 103 K HN 0.329 nan 8.250 nan 0.000 0.473 104 L N 5.207 126.496 121.223 0.110 0.000 2.369 104 L HA 0.136 4.476 4.340 0.000 0.000 0.279 104 L C -0.766 176.149 176.870 0.075 0.000 1.108 104 L CA 0.780 55.697 54.840 0.129 0.000 0.852 104 L CB 0.457 42.660 42.059 0.241 0.000 1.169 104 L HN 0.642 nan 8.230 nan 0.000 0.452 105 E N 5.911 126.143 120.200 0.054 0.000 2.222 105 E HA 0.540 4.890 4.350 0.000 0.000 0.267 105 E C -0.921 175.697 176.600 0.030 0.000 0.884 105 E CA -0.675 55.748 56.400 0.038 0.000 0.764 105 E CB 2.228 31.945 29.700 0.029 0.000 1.169 105 E HN 0.632 nan 8.360 nan 0.000 0.413 106 I N -0.692 119.894 120.570 0.026 0.000 2.603 106 I HA 0.712 4.882 4.170 0.000 0.000 0.300 106 I C -0.510 175.616 176.117 0.015 0.000 1.017 106 I CA -0.717 60.594 61.300 0.019 0.000 1.098 106 I CB 1.812 39.825 38.000 0.020 0.000 1.279 106 I HN 0.426 nan 8.210 nan 0.000 0.437 107 K N 0.000 120.406 120.400 0.011 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.292 56.287 0.009 0.000 0.838 107 K CB 0.000 32.505 32.500 0.009 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543