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 3mv8_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.012 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 0 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 1 I N 0.859 121.434 120.570 0.010 0.000 2.091 1 I HA -0.048 4.140 4.170 0.029 0.000 0.239 1 I C 0.668 176.833 176.117 0.081 0.000 1.061 1 I CA 1.366 62.683 61.300 0.028 0.000 1.317 1 I CB -0.769 37.253 38.000 0.036 0.000 1.031 1 I HN 0.474 nan 8.210 nan 0.000 0.401 2 Q N 0.545 120.410 119.800 0.109 0.000 2.372 2 Q HA 0.654 5.011 4.340 0.029 0.000 0.273 2 Q C -1.061 175.051 176.000 0.187 0.000 1.078 2 Q CA -0.752 55.167 55.803 0.193 0.000 0.806 2 Q CB 2.900 31.752 28.738 0.191 0.000 1.332 2 Q HN 0.254 nan 8.270 nan 0.000 0.435 3 R N 0.526 121.180 120.500 0.257 0.000 2.561 3 R HA 0.403 4.761 4.340 0.029 0.000 0.297 3 R C -0.730 175.665 176.300 0.157 0.000 0.969 3 R CA -0.500 55.715 56.100 0.191 0.000 0.879 3 R CB 2.269 32.681 30.300 0.187 0.000 1.178 3 R HN 0.466 nan 8.270 nan 0.000 0.445 4 T N 3.830 118.441 114.554 0.095 0.000 2.907 4 T HA 0.280 4.647 4.350 0.029 0.000 0.298 4 T C -2.165 172.533 174.700 -0.003 0.000 1.017 4 T CA -1.701 60.413 62.100 0.022 0.000 1.118 4 T CB 0.691 69.586 68.868 0.046 0.000 0.948 4 T HN 0.306 nan 8.240 nan 0.000 0.531 5 P HA 0.209 nan 4.420 nan 0.000 0.271 5 P C -0.554 176.750 177.300 0.006 0.000 1.220 5 P CA -0.404 62.675 63.100 -0.035 0.000 0.768 5 P CB 0.473 32.011 31.700 -0.270 0.000 0.848 6 K N 3.377 123.809 120.400 0.052 0.000 2.218 6 K HA 0.472 4.809 4.320 0.029 0.000 0.276 6 K C 0.278 176.894 176.600 0.028 0.000 1.022 6 K CA -0.503 55.808 56.287 0.039 0.000 0.946 6 K CB 0.743 33.271 32.500 0.047 0.000 1.000 6 K HN 0.503 nan 8.250 nan 0.000 0.468 7 I N 2.202 122.801 120.570 0.049 0.000 2.569 7 I HA 0.222 4.409 4.170 0.029 0.000 0.290 7 I C -0.489 175.711 176.117 0.138 0.000 1.088 7 I CA -0.622 60.724 61.300 0.077 0.000 1.047 7 I CB 2.197 40.227 38.000 0.049 0.000 1.237 7 I HN 0.273 nan 8.210 nan 0.000 0.421 8 Q N 5.066 125.006 119.800 0.234 0.000 2.323 8 Q HA 0.638 4.995 4.340 0.029 0.000 0.271 8 Q C -1.413 174.866 176.000 0.464 0.000 1.048 8 Q CA -0.896 55.089 55.803 0.304 0.000 0.792 8 Q CB 3.555 32.446 28.738 0.255 0.000 1.280 8 Q HN 0.403 nan 8.270 nan 0.000 0.441 9 V N 2.821 122.993 119.914 0.429 0.000 2.483 9 V HA 0.700 4.838 4.120 0.029 0.000 0.295 9 V C -0.783 175.713 176.094 0.670 0.000 1.035 9 V CA -0.705 61.853 62.300 0.429 0.000 0.896 9 V CB 0.289 32.308 31.823 0.326 0.000 0.986 9 V HN 0.808 nan 8.190 nan 0.000 0.447 10 Y N 1.157 121.627 120.300 0.284 0.000 2.702 10 Y HA 0.710 5.276 4.550 0.027 0.000 0.336 10 Y C -0.362 175.630 175.900 0.154 0.000 1.203 10 Y CA -1.075 57.251 58.100 0.376 0.000 1.072 10 Y CB 0.916 39.528 38.460 0.254 0.000 1.327 10 Y HN 0.601 nan 8.280 nan 0.000 0.456 11 S N 1.080 117.013 115.700 0.389 0.000 2.654 11 S HA 0.437 4.925 4.470 0.029 0.000 0.283 11 S C 0.714 175.423 174.600 0.182 0.000 1.180 11 S CA -0.492 57.830 58.200 0.203 0.000 1.021 11 S CB 2.186 65.631 63.200 0.409 0.000 1.018 11 S HN 1.019 nan 8.310 nan 0.000 0.532 12 R N 0.610 121.140 120.500 0.050 0.000 2.066 12 R HA -0.010 4.347 4.340 0.029 0.000 0.232 12 R C -0.089 176.080 176.300 -0.217 0.000 1.131 12 R CA 1.128 57.139 56.100 -0.148 0.000 0.955 12 R CB -0.280 29.813 30.300 -0.344 0.000 0.851 12 R HN 0.859 nan 8.270 nan 0.000 0.432 13 H N -0.460 118.705 119.070 0.159 0.000 2.651 13 H HA 0.374 4.948 4.556 0.030 0.000 0.353 13 H C -2.373 173.050 175.328 0.158 0.000 1.178 13 H CA -2.616 53.508 56.048 0.126 0.000 1.224 13 H CB 1.294 31.110 29.762 0.090 0.000 1.702 13 H HN 0.076 nan 8.280 nan 0.000 0.550 14 P HA 0.041 nan 4.420 nan 0.000 0.265 14 P C -0.818 176.606 177.300 0.206 0.000 1.193 14 P CA -0.024 63.201 63.100 0.209 0.000 0.765 14 P CB 0.395 32.180 31.700 0.143 0.000 0.823 15 A N 3.057 126.025 122.820 0.247 0.000 2.488 15 A HA 0.181 4.518 4.320 0.029 0.000 0.249 15 A C 0.266 177.935 177.584 0.141 0.000 1.083 15 A CA 0.256 52.443 52.037 0.249 0.000 0.768 15 A CB -0.408 18.854 19.000 0.437 0.000 1.017 15 A HN 0.590 nan 8.150 nan 0.000 0.496 16 E N 1.882 122.130 120.200 0.080 0.000 2.246 16 E HA 0.219 4.587 4.350 0.029 0.000 0.266 16 E C 0.126 176.736 176.600 0.017 0.000 0.880 16 E CA -0.452 55.974 56.400 0.044 0.000 0.762 16 E CB 1.052 30.765 29.700 0.021 0.000 1.180 16 E HN 0.782 nan 8.360 nan 0.000 0.416 17 N N 1.962 120.683 118.700 0.034 0.000 2.513 17 N HA -0.115 4.642 4.740 0.029 0.000 0.187 17 N C 1.087 176.598 175.510 0.002 0.000 1.056 17 N CA 0.964 54.034 53.050 0.034 0.000 0.907 17 N CB 0.191 38.707 38.487 0.049 0.000 0.954 17 N HN 0.498 nan 8.380 nan 0.000 0.445 18 G N -0.651 108.140 108.800 -0.015 0.000 3.079 18 G HA2 -0.011 3.967 3.960 0.029 0.000 0.233 18 G HA3 -0.011 3.967 3.960 0.029 0.000 0.233 18 G C 0.163 175.031 174.900 -0.054 0.000 1.062 18 G CA -0.242 44.842 45.100 -0.027 0.000 0.809 18 G HN -0.027 nan 8.290 nan 0.000 0.535 19 K N 1.864 122.223 120.400 -0.068 0.000 2.211 19 K HA 0.382 4.720 4.320 0.029 0.000 0.275 19 K C -0.176 176.340 176.600 -0.139 0.000 1.024 19 K CA -0.278 55.962 56.287 -0.078 0.000 0.887 19 K CB 1.283 33.753 32.500 -0.050 0.000 1.084 19 K HN 0.020 nan 8.250 nan 0.000 0.463 20 S N 3.806 119.431 115.700 -0.124 0.000 2.558 20 S HA 0.060 4.547 4.470 0.029 0.000 0.288 20 S C -0.086 174.437 174.600 -0.129 0.000 1.318 20 S CA 0.048 58.149 58.200 -0.165 0.000 1.056 20 S CB 0.179 63.317 63.200 -0.104 0.000 0.853 20 S HN 0.817 nan 8.310 nan 0.000 0.505 21 N N 1.621 120.180 118.700 -0.235 0.000 3.316 21 N HA 0.516 5.274 4.740 0.029 0.000 0.300 21 N C -2.002 173.523 175.510 0.025 0.000 1.567 21 N CA -0.587 52.441 53.050 -0.036 0.000 0.821 21 N CB 0.883 39.238 38.487 -0.220 0.000 1.748 21 N HN 0.572 nan 8.380 nan 0.000 0.603 22 F N 0.766 120.816 119.950 0.167 0.000 2.540 22 F HA 0.496 5.040 4.527 0.028 0.000 0.317 22 F C -0.138 175.713 175.800 0.084 0.000 1.104 22 F CA -0.858 57.243 58.000 0.168 0.000 0.913 22 F CB 1.777 40.793 39.000 0.026 0.000 1.170 22 F HN 0.197 nan 8.300 nan 0.000 0.450 23 L N 4.173 125.320 121.223 -0.126 0.000 2.264 23 L HA 0.451 4.808 4.340 0.029 0.000 0.289 23 L C -0.926 175.735 176.870 -0.349 0.000 1.044 23 L CA -0.152 54.261 54.840 -0.712 0.000 0.807 23 L CB 0.559 41.784 42.059 -1.389 0.000 1.192 23 L HN 0.543 nan 8.230 nan 0.000 0.425 24 N N 3.806 122.222 118.700 -0.474 0.000 2.399 24 N HA 0.499 5.256 4.740 0.029 0.000 0.295 24 N C -1.500 173.795 175.510 -0.359 0.000 1.048 24 N CA -0.616 52.142 53.050 -0.485 0.000 0.886 24 N CB 1.556 39.368 38.487 -1.124 0.000 1.185 24 N HN 0.578 nan 8.380 nan 0.000 0.487 25 c N 3.864 122.451 118.600 -0.021 0.000 2.356 25 c HA 0.374 4.961 4.570 0.029 0.000 0.324 25 c C -1.163 173.140 174.090 0.354 0.000 1.167 25 c CA -0.698 55.725 56.329 0.156 0.000 1.420 25 c CB -1.224 41.346 42.510 0.099 0.000 2.036 25 c HN 0.748 nan 8.230 nan 0.000 0.435 26 Y N 6.527 127.034 120.300 0.345 0.000 2.341 26 Y HA 0.569 5.141 4.550 0.036 0.000 0.340 26 Y C -0.064 176.014 175.900 0.297 0.000 0.997 26 Y CA -0.523 57.800 58.100 0.372 0.000 1.149 26 Y CB 1.267 39.999 38.460 0.454 0.000 1.171 26 Y HN 0.665 nan 8.280 nan 0.000 0.494 27 V N 4.017 123.887 119.914 -0.073 0.000 2.448 27 V HA 0.920 5.058 4.120 0.029 0.000 0.295 27 V C -0.590 175.455 176.094 -0.081 0.000 1.025 27 V CA -0.132 62.130 62.300 -0.063 0.000 0.859 27 V CB 0.795 32.628 31.823 0.016 0.000 0.988 27 V HN 0.867 nan 8.190 nan 0.000 0.431 28 S N 2.310 117.989 115.700 -0.035 0.000 2.651 28 S HA 0.869 5.357 4.470 0.029 0.000 0.279 28 S C 0.611 175.315 174.600 0.173 0.000 1.148 28 S CA -0.008 58.209 58.200 0.028 0.000 0.837 28 S CB 1.303 64.361 63.200 -0.238 0.000 1.138 28 S HN 2.679 nan 8.310 nan 0.000 0.478 29 G N 0.408 109.270 108.800 0.103 0.000 2.160 29 G HA2 -0.167 3.810 3.960 0.029 0.000 0.251 29 G HA3 -0.167 3.810 3.960 0.029 0.000 0.251 29 G C -0.278 174.715 174.900 0.155 0.000 1.008 29 G CA 0.564 45.724 45.100 0.099 0.000 0.724 29 G HN 1.696 nan 8.290 nan 0.000 0.514 30 F N -0.922 119.088 119.950 0.100 0.000 2.523 30 F HA 0.920 5.465 4.527 0.030 0.000 0.329 30 F C -0.066 175.912 175.800 0.297 0.000 1.061 30 F CA -1.817 56.205 58.000 0.037 0.000 0.967 30 F CB 1.641 40.468 39.000 -0.288 0.000 1.218 30 F HN 0.186 nan 8.300 nan 0.000 0.480 31 H N 1.530 120.836 119.070 0.394 0.000 3.129 31 H HA 0.320 4.891 4.556 0.025 0.000 0.342 31 H C -3.010 172.597 175.328 0.465 0.000 1.092 31 H CA -1.432 54.870 56.048 0.425 0.000 1.310 31 H CB 3.104 33.030 29.762 0.274 0.000 1.932 31 H HN 0.486 nan 8.280 nan 0.000 0.507 32 P HA 0.023 nan 4.420 nan 0.000 0.293 32 P C 0.686 177.991 177.300 0.008 0.000 1.298 32 P CA -0.059 63.027 63.100 -0.024 0.000 0.757 32 P CB 0.787 32.479 31.700 -0.013 0.000 1.262 33 S N -2.781 112.655 115.700 -0.441 0.000 2.496 33 S HA 0.003 4.491 4.470 0.029 0.000 0.224 33 S C 0.481 175.041 174.600 -0.067 0.000 0.996 33 S CA 0.130 57.936 58.200 -0.657 0.000 0.927 33 S CB -0.761 61.560 63.200 -1.466 0.000 0.774 33 S HN 0.291 nan 8.310 nan 0.000 0.524 34 D N 1.702 122.064 120.400 -0.065 0.000 2.383 34 D HA 0.471 5.129 4.640 0.029 0.000 0.252 34 D C -0.553 175.731 176.300 -0.025 0.000 1.166 34 D CA 0.348 54.313 54.000 -0.058 0.000 0.879 34 D CB 1.076 41.812 40.800 -0.107 0.000 1.164 34 D HN 0.385 nan 8.370 nan 0.000 0.462 35 I N 0.827 121.355 120.570 -0.069 0.000 2.827 35 I HA 0.181 4.368 4.170 0.029 0.000 0.298 35 I C -1.243 174.779 176.117 -0.157 0.000 1.235 35 I CA -0.662 60.536 61.300 -0.169 0.000 1.021 35 I CB 2.473 40.183 38.000 -0.484 0.000 1.259 35 I HN 0.119 nan 8.210 nan 0.000 0.427 36 E N 5.973 126.062 120.200 -0.185 0.000 2.176 36 E HA 0.628 4.995 4.350 0.029 0.000 0.267 36 E C -1.977 174.448 176.600 -0.290 0.000 0.893 36 E CA -0.609 55.677 56.400 -0.190 0.000 0.761 36 E CB 2.024 31.645 29.700 -0.133 0.000 1.133 36 E HN 0.412 nan 8.360 nan 0.000 0.409 37 V N 4.461 124.102 119.914 -0.455 0.000 2.638 37 V HA 0.417 4.555 4.120 0.029 0.000 0.306 37 V C -0.821 174.956 176.094 -0.529 0.000 1.052 37 V CA -0.890 61.023 62.300 -0.646 0.000 0.885 37 V CB 2.062 33.142 31.823 -1.238 0.000 0.999 37 V HN 0.691 nan 8.190 nan 0.000 0.424 38 D N 3.346 123.566 120.400 -0.300 0.000 2.819 38 D HA 0.570 5.228 4.640 0.029 0.000 0.232 38 D C -1.068 175.170 176.300 -0.104 0.000 1.160 38 D CA -0.434 53.470 54.000 -0.160 0.000 0.858 38 D CB 2.812 43.552 40.800 -0.099 0.000 1.610 38 D HN 0.165 nan 8.370 nan 0.000 0.481 39 L N 1.280 122.471 121.223 -0.052 0.000 2.379 39 L HA 0.536 4.894 4.340 0.029 0.000 0.269 39 L C -0.091 176.776 176.870 -0.006 0.000 1.084 39 L CA -0.437 54.387 54.840 -0.026 0.000 0.802 39 L CB 0.821 42.863 42.059 -0.028 0.000 1.175 39 L HN 0.238 nan 8.230 nan 0.000 0.448 40 L N 2.117 123.349 121.223 0.015 0.000 2.381 40 L HA 0.588 4.946 4.340 0.029 0.000 0.268 40 L C -0.346 176.500 176.870 -0.039 0.000 0.997 40 L CA -0.762 54.075 54.840 -0.006 0.000 0.818 40 L CB 2.075 44.124 42.059 -0.016 0.000 1.310 40 L HN 0.478 nan 8.230 nan 0.000 0.416 41 K N 2.253 122.579 120.400 -0.124 0.000 2.450 41 K HA 0.353 4.690 4.320 0.029 0.000 0.257 41 K C -0.377 176.082 176.600 -0.236 0.000 0.953 41 K CA -0.418 55.659 56.287 -0.350 0.000 0.844 41 K CB 0.694 33.033 32.500 -0.269 0.000 1.103 41 K HN 0.711 nan 8.250 nan 0.000 0.429 42 N N 3.136 121.684 118.700 -0.253 0.000 2.727 42 N HA -0.258 4.499 4.740 0.029 0.000 0.249 42 N C 0.510 175.974 175.510 -0.077 0.000 1.048 42 N CA 0.712 53.682 53.050 -0.132 0.000 0.714 42 N CB -0.845 37.576 38.487 -0.109 0.000 0.959 42 N HN 1.073 nan 8.380 nan 0.000 0.544 43 G N -1.669 107.091 108.800 -0.066 0.000 2.267 43 G HA2 -0.338 3.640 3.960 0.029 0.000 0.257 43 G HA3 -0.338 3.640 3.960 0.029 0.000 0.257 43 G C -0.123 174.754 174.900 -0.038 0.000 0.998 43 G CA 0.607 45.684 45.100 -0.039 0.000 0.620 43 G HN 0.422 nan 8.290 nan 0.000 0.529 44 E N 0.451 120.622 120.200 -0.048 0.000 2.242 44 E HA 0.410 4.778 4.350 0.029 0.000 0.275 44 E C 0.483 177.062 176.600 -0.034 0.000 1.002 44 E CA -0.859 55.518 56.400 -0.038 0.000 0.841 44 E CB 1.300 30.979 29.700 -0.036 0.000 1.109 44 E HN 0.419 nan 8.360 nan 0.000 0.394 45 R N 2.607 123.092 120.500 -0.025 0.000 2.489 45 R HA 0.108 4.466 4.340 0.029 0.000 0.287 45 R C 0.141 176.435 176.300 -0.010 0.000 1.053 45 R CA -0.249 55.840 56.100 -0.019 0.000 1.036 45 R CB 0.389 30.678 30.300 -0.019 0.000 0.966 45 R HN 0.426 nan 8.270 nan 0.000 0.432 46 I N 4.325 124.894 120.570 -0.001 0.000 2.371 46 I HA -0.008 4.179 4.170 0.029 0.000 0.290 46 I C 0.886 177.007 176.117 0.007 0.000 1.028 46 I CA 0.181 61.488 61.300 0.011 0.000 1.345 46 I CB 1.359 39.377 38.000 0.029 0.000 1.407 46 I HN 0.859 nan 8.210 nan 0.000 0.501 47 E N 6.903 127.106 120.200 0.006 0.000 1.995 47 E HA -0.154 4.214 4.350 0.029 0.000 0.207 47 E C 0.173 176.776 176.600 0.005 0.000 1.016 47 E CA 1.923 58.326 56.400 0.004 0.000 0.865 47 E CB 0.145 29.846 29.700 0.002 0.000 0.797 47 E HN 0.510 nan 8.360 nan 0.000 0.491 48 K N 0.324 120.723 120.400 -0.002 0.000 2.290 48 K HA 0.282 4.620 4.320 0.029 0.000 0.250 48 K C -1.421 175.161 176.600 -0.029 0.000 1.092 48 K CA -0.422 55.859 56.287 -0.010 0.000 1.006 48 K CB 1.367 33.859 32.500 -0.014 0.000 1.549 48 K HN -0.023 nan 8.250 nan 0.000 0.436 49 V N 2.425 122.329 119.914 -0.017 0.000 2.532 49 V HA 0.241 4.379 4.120 0.029 0.000 0.295 49 V C 0.069 176.084 176.094 -0.132 0.000 1.041 49 V CA -0.885 61.385 62.300 -0.050 0.000 0.926 49 V CB 1.675 33.537 31.823 0.064 0.000 0.992 49 V HN 0.571 nan 8.190 nan 0.000 0.457 50 E N 3.042 123.010 120.200 -0.386 0.000 2.227 50 E HA 0.555 4.923 4.350 0.029 0.000 0.268 50 E C -0.510 175.658 176.600 -0.720 0.000 0.990 50 E CA -0.587 55.464 56.400 -0.582 0.000 0.856 50 E CB 1.168 30.432 29.700 -0.726 0.000 1.159 50 E HN 0.898 nan 8.360 nan 0.000 0.401 51 H N -1.655 117.099 119.070 -0.527 0.000 2.895 51 H HA 0.530 5.105 4.556 0.032 0.000 0.373 51 H C -0.779 174.517 175.328 -0.054 0.000 1.174 51 H CA -1.094 54.670 56.048 -0.473 0.000 1.144 51 H CB 1.164 30.279 29.762 -1.080 0.000 1.793 51 H HN 0.532 nan 8.280 nan 0.000 0.551 52 S N 1.844 117.672 115.700 0.214 0.000 2.593 52 S HA 0.058 4.546 4.470 0.029 0.000 0.269 52 S C -0.088 174.626 174.600 0.189 0.000 1.334 52 S CA -0.785 57.516 58.200 0.168 0.000 1.015 52 S CB 0.699 64.006 63.200 0.178 0.000 0.912 52 S HN 0.622 nan 8.310 nan 0.000 0.541 53 D N 0.779 121.247 120.400 0.112 0.000 2.399 53 D HA 0.115 4.773 4.640 0.029 0.000 0.241 53 D C 0.086 176.434 176.300 0.080 0.000 1.133 53 D CA -0.185 53.883 54.000 0.113 0.000 0.890 53 D CB 0.493 41.326 40.800 0.056 0.000 1.201 53 D HN 0.468 nan 8.370 nan 0.000 0.432 54 L N 1.803 123.080 121.223 0.091 0.000 2.455 54 L HA 0.116 4.474 4.340 0.029 0.000 0.272 54 L C 0.219 177.094 176.870 0.008 0.000 1.174 54 L CA 0.971 55.847 54.840 0.059 0.000 0.869 54 L CB 0.714 42.835 42.059 0.103 0.000 1.130 54 L HN 0.264 nan 8.230 nan 0.000 0.474 55 S N 3.419 119.010 115.700 -0.181 0.000 2.840 55 S HA 0.833 5.321 4.470 0.029 0.000 0.307 55 S C -1.198 173.242 174.600 -0.266 0.000 1.180 55 S CA -0.484 57.565 58.200 -0.252 0.000 0.846 55 S CB 0.899 63.846 63.200 -0.422 0.000 1.233 55 S HN 0.504 nan 8.310 nan 0.000 0.548 56 F N -0.374 119.414 119.950 -0.271 0.000 2.613 56 F HA 0.862 5.406 4.527 0.029 0.000 0.314 56 F C -0.198 175.614 175.800 0.019 0.000 1.075 56 F CA -0.829 57.016 58.000 -0.258 0.000 0.945 56 F CB 0.979 39.595 39.000 -0.639 0.000 1.310 56 F HN 0.379 nan 8.300 nan 0.000 0.467 57 S N 0.699 116.549 115.700 0.250 0.000 2.686 57 S HA 0.290 4.778 4.470 0.029 0.000 0.270 57 S C 0.892 175.445 174.600 -0.080 0.000 1.194 57 S CA -0.806 57.444 58.200 0.083 0.000 0.990 57 S CB 1.277 64.506 63.200 0.048 0.000 1.029 57 S HN 0.727 nan 8.310 nan 0.000 0.560 58 K N 1.098 121.387 120.400 -0.185 0.000 2.211 58 K HA -0.125 4.213 4.320 0.029 0.000 0.204 58 K C 0.977 177.270 176.600 -0.512 0.000 1.047 58 K CA 1.510 57.591 56.287 -0.343 0.000 0.935 58 K CB -0.178 32.188 32.500 -0.224 0.000 0.728 58 K HN 0.590 nan 8.250 nan 0.000 0.452 59 D N -1.529 118.697 120.400 -0.291 0.000 2.328 59 D HA -0.114 4.544 4.640 0.029 0.000 0.226 59 D C -0.166 176.098 176.300 -0.060 0.000 1.066 59 D CA -0.076 53.811 54.000 -0.188 0.000 0.861 59 D CB -0.364 40.416 40.800 -0.033 0.000 0.912 59 D HN 0.432 nan 8.370 nan 0.000 0.521 60 W N -0.054 121.249 121.300 0.005 0.000 1.277 60 W HA -0.284 4.391 4.660 0.025 0.000 0.236 60 W C 0.477 176.864 176.519 -0.220 0.000 0.973 60 W CA 0.477 57.739 57.345 -0.139 0.000 0.390 60 W CB -2.331 26.998 29.460 -0.218 0.000 1.977 60 W HN 0.189 nan 8.180 nan 0.000 1.223 61 S N 0.999 116.739 115.700 0.067 0.000 2.576 61 S HA 0.566 5.054 4.470 0.029 0.000 0.276 61 S C -0.187 174.320 174.600 -0.154 0.000 1.339 61 S CA -0.542 57.672 58.200 0.023 0.000 1.039 61 S CB 0.755 63.996 63.200 0.068 0.000 0.902 61 S HN 0.076 nan 8.310 nan 0.000 0.516 62 F N 1.861 121.632 119.950 -0.300 0.000 2.370 62 F HA 0.564 5.106 4.527 0.025 0.000 0.324 62 F C 0.275 175.776 175.800 -0.498 0.000 1.116 62 F CA -0.411 57.290 58.000 -0.499 0.000 1.123 62 F CB 0.809 39.286 39.000 -0.871 0.000 1.238 62 F HN 0.786 nan 8.300 nan 0.000 0.536 63 Y N 0.779 121.062 120.300 -0.028 0.000 2.609 63 Y HA 0.783 5.349 4.550 0.026 0.000 0.336 63 Y C -2.013 174.040 175.900 0.255 0.000 1.129 63 Y CA -2.074 56.082 58.100 0.094 0.000 1.040 63 Y CB 1.163 39.656 38.460 0.056 0.000 1.310 63 Y HN 0.533 nan 8.280 nan 0.000 0.460 64 L N 0.775 122.263 121.223 0.441 0.000 2.838 64 L HA 0.777 5.135 4.340 0.029 0.000 0.266 64 L C -2.278 174.919 176.870 0.546 0.000 1.040 64 L CA -1.189 53.907 54.840 0.426 0.000 0.906 64 L CB 1.382 43.612 42.059 0.286 0.000 1.501 64 L HN 0.827 nan 8.230 nan 0.000 0.407 65 L N 0.731 122.246 121.223 0.486 0.000 2.341 65 L HA 0.686 5.044 4.340 0.029 0.000 0.278 65 L C -1.525 175.583 176.870 0.396 0.000 1.005 65 L CA -0.062 55.086 54.840 0.513 0.000 0.818 65 L CB 1.525 43.832 42.059 0.414 0.000 1.259 65 L HN 0.565 nan 8.230 nan 0.000 0.418 66 Y N 5.188 125.673 120.300 0.308 0.000 2.360 66 Y HA 0.602 5.173 4.550 0.034 0.000 0.337 66 Y C -0.809 175.218 175.900 0.213 0.000 1.039 66 Y CA -0.192 58.033 58.100 0.208 0.000 1.109 66 Y CB 1.534 40.049 38.460 0.091 0.000 1.201 66 Y HN 0.606 nan 8.280 nan 0.000 0.458 67 Y N -0.201 120.177 120.300 0.130 0.000 2.552 67 Y HA 0.765 5.332 4.550 0.028 0.000 0.337 67 Y C -1.030 174.939 175.900 0.115 0.000 1.094 67 Y CA -1.044 57.107 58.100 0.085 0.000 1.028 67 Y CB 1.960 40.472 38.460 0.086 0.000 1.321 67 Y HN 0.512 nan 8.280 nan 0.000 0.456 68 T N 1.452 116.099 114.554 0.155 0.000 2.889 68 T HA 0.284 4.652 4.350 0.029 0.000 0.315 68 T C -1.540 173.090 174.700 -0.117 0.000 1.291 68 T CA -0.742 61.367 62.100 0.016 0.000 1.028 68 T CB 1.640 70.472 68.868 -0.061 0.000 1.235 68 T HN 0.807 nan 8.240 nan 0.000 0.491 69 E N 2.099 122.097 120.200 -0.336 0.000 2.373 69 E HA 0.516 4.884 4.350 0.029 0.000 0.267 69 E C -0.672 175.855 176.600 -0.122 0.000 1.032 69 E CA -0.090 55.987 56.400 -0.538 0.000 0.889 69 E CB 0.730 30.085 29.700 -0.574 0.000 0.984 69 E HN 0.515 nan 8.360 nan 0.000 0.425 70 F N -1.629 118.085 119.950 -0.392 0.000 2.678 70 F HA 0.407 4.953 4.527 0.033 0.000 0.308 70 F C -1.242 174.409 175.800 -0.248 0.000 1.118 70 F CA -0.955 56.860 58.000 -0.307 0.000 0.959 70 F CB 1.557 40.257 39.000 -0.500 0.000 1.305 70 F HN 0.040 nan 8.300 nan 0.000 0.443 71 T N 3.964 118.259 114.554 -0.432 0.000 2.842 71 T HA 0.398 4.766 4.350 0.029 0.000 0.308 71 T C -2.765 171.714 174.700 -0.368 0.000 1.041 71 T CA -1.263 60.550 62.100 -0.478 0.000 0.964 71 T CB 1.070 69.820 68.868 -0.196 0.000 0.972 71 T HN 0.404 nan 8.240 nan 0.000 0.460 72 P HA 0.237 nan 4.420 nan 0.000 0.271 72 P C -0.183 177.179 177.300 0.105 0.000 1.216 72 P CA -0.170 62.904 63.100 -0.043 0.000 0.771 72 P CB 0.633 32.370 31.700 0.062 0.000 0.864 73 T N -1.779 112.916 114.554 0.234 0.000 2.888 73 T HA 0.315 4.682 4.350 0.029 0.000 0.288 73 T C 0.959 175.773 174.700 0.189 0.000 1.063 73 T CA -0.735 61.464 62.100 0.166 0.000 1.010 73 T CB 1.520 70.466 68.868 0.131 0.000 1.214 73 T HN 0.293 nan 8.240 nan 0.000 0.533 74 E N 0.029 120.304 120.200 0.125 0.000 2.268 74 E HA -0.075 4.292 4.350 0.029 0.000 0.195 74 E C 1.687 178.349 176.600 0.104 0.000 0.995 74 E CA 0.800 57.264 56.400 0.106 0.000 0.836 74 E CB 0.036 29.776 29.700 0.068 0.000 0.763 74 E HN 0.593 nan 8.360 nan 0.000 0.491 75 K N 0.568 121.029 120.400 0.103 0.000 2.044 75 K HA 0.014 4.352 4.320 0.029 0.000 0.204 75 K C 0.557 177.209 176.600 0.086 0.000 1.045 75 K CA 0.473 56.807 56.287 0.078 0.000 0.951 75 K CB 0.079 32.614 32.500 0.058 0.000 0.738 75 K HN -0.021 nan 8.250 nan 0.000 0.443 76 D N 2.590 123.063 120.400 0.121 0.000 2.389 76 D HA 0.050 4.708 4.640 0.029 0.000 0.247 76 D C -0.385 175.967 176.300 0.088 0.000 1.128 76 D CA 0.406 54.440 54.000 0.056 0.000 0.884 76 D CB 0.893 41.728 40.800 0.059 0.000 1.194 76 D HN 0.106 nan 8.370 nan 0.000 0.441 77 E N 1.287 121.454 120.200 -0.056 0.000 2.249 77 E HA 0.279 4.646 4.350 0.029 0.000 0.280 77 E C -0.810 175.687 176.600 -0.172 0.000 1.016 77 E CA -0.390 56.017 56.400 0.012 0.000 0.830 77 E CB 0.986 30.684 29.700 -0.003 0.000 1.081 77 E HN 0.336 nan 8.360 nan 0.000 0.395 78 Y N 0.535 120.973 120.300 0.230 0.000 2.462 78 Y HA 0.648 5.215 4.550 0.028 0.000 0.346 78 Y C 0.034 176.027 175.900 0.155 0.000 0.976 78 Y CA -0.650 57.525 58.100 0.126 0.000 1.044 78 Y CB 2.273 40.717 38.460 -0.028 0.000 1.230 78 Y HN 0.596 nan 8.280 nan 0.000 0.455 79 A N 0.797 123.739 122.820 0.202 0.000 2.599 79 A HA 0.708 5.045 4.320 0.029 0.000 0.290 79 A C -1.906 175.722 177.584 0.072 0.000 1.101 79 A CA -0.745 51.379 52.037 0.145 0.000 0.674 79 A CB 1.181 20.239 19.000 0.097 0.000 1.277 79 A HN 0.810 nan 8.150 nan 0.000 0.419 80 c N 0.530 119.164 118.600 0.057 0.000 2.408 80 c HA 0.853 5.440 4.570 0.029 0.000 0.321 80 c C -0.074 174.007 174.090 -0.016 0.000 1.245 80 c CA -0.455 55.879 56.329 0.008 0.000 1.523 80 c CB 0.585 43.108 42.510 0.022 0.000 2.178 80 c HN 0.935 nan 8.230 nan 0.000 0.488 81 R N 4.521 124.987 120.500 -0.057 0.000 2.437 81 R HA 0.806 5.163 4.340 0.029 0.000 0.310 81 R C -1.813 174.419 176.300 -0.113 0.000 0.955 81 R CA -0.315 55.746 56.100 -0.066 0.000 0.851 81 R CB 1.344 31.610 30.300 -0.057 0.000 1.161 81 R HN 0.626 nan 8.270 nan 0.000 0.446 82 V N 4.118 123.971 119.914 -0.102 0.000 2.638 82 V HA 0.401 4.539 4.120 0.029 0.000 0.306 82 V C -0.862 175.171 176.094 -0.103 0.000 1.052 82 V CA -0.948 61.269 62.300 -0.138 0.000 0.885 82 V CB 1.983 33.717 31.823 -0.148 0.000 0.999 82 V HN 0.820 nan 8.190 nan 0.000 0.424 83 N N 2.060 120.693 118.700 -0.112 0.000 2.269 83 N HA 0.599 5.356 4.740 0.029 0.000 0.304 83 N C -1.263 174.219 175.510 -0.047 0.000 1.072 83 N CA -0.507 52.502 53.050 -0.069 0.000 0.802 83 N CB 1.502 39.948 38.487 -0.068 0.000 1.348 83 N HN 0.891 nan 8.380 nan 0.000 0.484 84 H N 2.145 121.134 119.070 -0.135 0.000 3.046 84 H HA 0.151 4.712 4.556 0.009 0.000 0.361 84 H C 0.142 175.430 175.328 -0.068 0.000 1.235 84 H CA -0.549 55.418 56.048 -0.136 0.000 1.146 84 H CB 1.587 31.240 29.762 -0.182 0.000 1.859 84 H HN 0.363 nan 8.280 nan 0.000 0.548 85 V N 3.313 122.905 119.914 -0.538 0.000 2.527 85 V HA -0.230 3.908 4.120 0.029 0.000 0.255 85 V C 2.035 178.083 176.094 -0.076 0.000 1.081 85 V CA 3.022 65.153 62.300 -0.281 0.000 1.092 85 V CB -0.647 30.991 31.823 -0.310 0.000 0.673 85 V HN 0.876 nan 8.190 nan 0.000 0.470 86 T N -0.453 114.156 114.554 0.092 0.000 3.055 86 T HA 0.103 4.471 4.350 0.029 0.000 0.265 86 T C 0.576 175.337 174.700 0.102 0.000 1.111 86 T CA 0.288 62.490 62.100 0.170 0.000 1.118 86 T CB -0.393 68.658 68.868 0.305 0.000 0.909 86 T HN 0.445 nan 8.240 nan 0.000 0.501 87 L N 1.255 122.525 121.223 0.078 0.000 2.295 87 L HA 0.420 4.778 4.340 0.029 0.000 0.285 87 L C 1.437 178.315 176.870 0.013 0.000 1.035 87 L CA -0.689 54.175 54.840 0.040 0.000 0.806 87 L CB 1.881 43.959 42.059 0.032 0.000 1.214 87 L HN -0.055 nan 8.230 nan 0.000 0.426 88 S N 1.011 116.717 115.700 0.010 0.000 2.383 88 S HA -0.063 4.425 4.470 0.029 0.000 0.227 88 S C 0.502 175.099 174.600 -0.005 0.000 1.026 88 S CA 0.807 59.008 58.200 0.002 0.000 0.981 88 S CB -0.100 63.102 63.200 0.004 0.000 0.818 88 S HN 0.744 nan 8.310 nan 0.000 0.472 89 Q N 0.143 119.940 119.800 -0.005 0.000 2.456 89 Q HA 0.502 4.860 4.340 0.029 0.000 0.283 89 Q C -3.524 172.468 176.000 -0.013 0.000 1.084 89 Q CA -2.680 53.117 55.803 -0.011 0.000 0.801 89 Q CB 0.378 29.111 28.738 -0.009 0.000 1.434 89 Q HN -0.100 nan 8.270 nan 0.000 0.419 90 P HA 0.024 nan 4.420 nan 0.000 0.265 90 P C -0.893 176.394 177.300 -0.022 0.000 1.187 90 P CA 0.106 63.188 63.100 -0.029 0.000 0.766 90 P CB 0.344 32.022 31.700 -0.036 0.000 0.820 91 K N 3.895 124.279 120.400 -0.026 0.000 2.263 91 K HA 0.405 4.743 4.320 0.029 0.000 0.272 91 K C -0.640 175.952 176.600 -0.014 0.000 1.033 91 K CA -0.597 55.681 56.287 -0.015 0.000 0.884 91 K CB -0.404 32.087 32.500 -0.015 0.000 1.107 91 K HN 0.364 nan 8.250 nan 0.000 0.460 92 I N 2.013 122.582 120.570 -0.002 0.000 2.336 92 I HA 0.508 4.696 4.170 0.029 0.000 0.292 92 I C -1.044 175.088 176.117 0.025 0.000 0.991 92 I CA -0.706 60.598 61.300 0.007 0.000 1.227 92 I CB 1.827 39.831 38.000 0.006 0.000 1.366 92 I HN 0.210 nan 8.210 nan 0.000 0.466 93 V N 6.116 126.055 119.914 0.042 0.000 2.407 93 V HA 0.388 4.526 4.120 0.029 0.000 0.291 93 V C 0.182 176.338 176.094 0.102 0.000 1.018 93 V CA -0.819 61.522 62.300 0.068 0.000 0.842 93 V CB 1.251 33.122 31.823 0.080 0.000 0.996 93 V HN 0.852 nan 8.190 nan 0.000 0.426 94 K N 3.641 124.102 120.400 0.102 0.000 2.326 94 K HA 0.097 4.434 4.320 0.029 0.000 0.275 94 K C -0.656 176.068 176.600 0.208 0.000 1.018 94 K CA -0.437 55.933 56.287 0.138 0.000 0.962 94 K CB 0.796 33.349 32.500 0.089 0.000 0.953 94 K HN 0.693 nan 8.250 nan 0.000 0.475 95 W N 6.207 127.558 121.300 0.085 0.000 2.311 95 W HA 0.117 4.793 4.660 0.026 0.000 0.310 95 W C -0.808 175.777 176.519 0.110 0.000 1.274 95 W CA -0.188 57.218 57.345 0.100 0.000 1.215 95 W CB 0.485 30.003 29.460 0.098 0.000 1.227 95 W HN 0.604 nan 8.180 nan 0.000 0.523 96 D N 5.712 125.796 120.400 -0.527 0.000 2.780 96 D HA 0.182 4.840 4.640 0.029 0.000 0.242 96 D C 0.705 176.456 176.300 -0.914 0.000 1.135 96 D CA -0.773 52.801 54.000 -0.709 0.000 0.859 96 D CB 1.486 42.113 40.800 -0.288 0.000 1.530 96 D HN 0.700 nan 8.370 nan 0.000 0.493 97 R N 1.069 120.982 120.500 -0.978 0.000 2.339 97 R HA -0.011 4.347 4.340 0.029 0.000 0.199 97 R C -0.554 175.639 176.300 -0.178 0.000 1.018 97 R CA 0.520 56.290 56.100 -0.549 0.000 1.036 97 R CB -0.195 29.898 30.300 -0.344 0.000 0.899 97 R HN 0.170 nan 8.270 nan 0.000 0.473 98 D N 0.283 120.575 120.400 -0.181 0.000 2.339 98 D HA 0.182 4.839 4.640 0.029 0.000 0.217 98 D C 0.489 176.765 176.300 -0.041 0.000 1.050 98 D CA 0.597 54.550 54.000 -0.078 0.000 0.856 98 D CB 0.320 41.075 40.800 -0.075 0.000 0.922 98 D HN 0.269 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.577 119.600 -0.039 0.000 2.572 99 M HA 0.000 4.498 4.480 0.029 0.000 0.227 99 M CA 0.000 55.305 55.300 0.009 0.000 0.988 99 M CB 0.000 32.601 32.600 0.002 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411