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 1a2a_1_H DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG GGGNGKPKDG TDRccFVHDc DATA SEQUENCE cYGRLVXXNX cXXXXXNTKS DIYSYSLKEG YITcGKXGTN cEEQIcEcDR DATA SEQUENCE VAAEcFRRNL DTYNNGYMFY RDXSKcTETS EEc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.607 175.510 0.162 0.000 1.280 1 N CA 0.000 53.097 53.050 0.079 0.000 0.885 1 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 2 L N 2.321 123.692 121.223 0.247 0.000 2.113 2 L HA -0.311 4.029 4.340 0.000 0.000 0.221 2 L C 2.228 179.221 176.870 0.205 0.000 1.084 2 L CA 1.628 56.649 54.840 0.301 0.000 0.787 2 L CB -0.380 41.833 42.059 0.256 0.000 0.893 2 L HN 0.582 nan 8.230 nan 0.000 0.440 3 L N -0.773 120.523 121.223 0.121 0.000 2.129 3 L HA -0.283 4.057 4.340 0.000 0.000 0.212 3 L C 2.639 179.560 176.870 0.085 0.000 1.087 3 L CA 1.672 56.559 54.840 0.078 0.000 0.757 3 L CB -0.383 41.703 42.059 0.047 0.000 0.896 3 L HN 0.463 nan 8.230 nan 0.000 0.434 4 Q N -1.257 118.596 119.800 0.088 0.000 2.062 4 Q HA -0.178 4.162 4.340 0.000 0.000 0.196 4 Q C 2.047 178.158 176.000 0.185 0.000 0.967 4 Q CA 1.149 57.011 55.803 0.099 0.000 0.832 4 Q CB -0.102 28.580 28.738 -0.094 0.000 0.899 4 Q HN 0.299 nan 8.270 nan 0.000 0.442 5 F N 1.901 121.894 119.950 0.072 0.000 2.154 5 F HA -0.236 4.291 4.527 0.000 0.000 0.301 5 F C 1.492 177.299 175.800 0.011 0.000 1.087 5 F CA 1.507 59.538 58.000 0.053 0.000 1.274 5 F CB -0.542 38.520 39.000 0.102 0.000 1.009 5 F HN 0.156 nan 8.300 nan 0.000 0.485 6 N N 0.050 118.754 118.700 0.007 0.000 2.104 6 N HA -0.253 4.487 4.740 0.000 0.000 0.190 6 N C 1.940 177.404 175.510 -0.078 0.000 1.024 6 N CA 1.393 54.375 53.050 -0.114 0.000 0.853 6 N CB -0.172 38.301 38.487 -0.023 0.000 1.008 6 N HN 0.265 nan 8.380 nan 0.000 0.424 7 K N 0.951 121.359 120.400 0.015 0.000 2.025 7 K HA -0.025 4.295 4.320 0.000 0.000 0.207 7 K C 2.146 178.762 176.600 0.027 0.000 1.049 7 K CA 1.016 57.330 56.287 0.045 0.000 0.933 7 K CB 0.027 32.605 32.500 0.129 0.000 0.714 7 K HN 0.070 nan 8.250 nan 0.000 0.438 8 M N 0.268 119.889 119.600 0.035 0.000 2.082 8 M HA -0.225 4.255 4.480 0.000 0.000 0.258 8 M C 2.063 178.333 176.300 -0.050 0.000 1.069 8 M CA 1.729 57.038 55.300 0.014 0.000 1.102 8 M CB -0.328 32.300 32.600 0.047 0.000 1.336 8 M HN 0.187 nan 8.290 nan 0.000 0.404 9 I N -0.354 120.115 120.570 -0.168 0.000 2.264 9 I HA -0.238 3.932 4.170 0.000 0.000 0.248 9 I C 1.544 177.533 176.117 -0.214 0.000 1.111 9 I CA 0.733 61.865 61.300 -0.279 0.000 1.382 9 I CB -0.338 37.339 38.000 -0.538 0.000 1.060 9 I HN 0.164 nan 8.210 nan 0.000 0.418 13 E N -0.048 120.113 120.200 -0.065 0.000 2.076 13 E HA -0.043 4.307 4.350 0.000 0.000 0.190 13 E C 1.998 178.548 176.600 -0.084 0.000 0.979 13 E CA 2.012 58.370 56.400 -0.070 0.000 0.807 13 E CB -0.012 29.653 29.700 -0.058 0.000 0.761 13 E HN 0.424 nan 8.360 nan 0.000 0.454 14 T N -4.343 110.143 114.554 -0.115 0.000 2.990 14 T HA 0.318 4.668 4.350 0.000 0.000 0.250 14 T C 1.490 176.098 174.700 -0.152 0.000 1.041 14 T CA 0.846 62.870 62.100 -0.127 0.000 1.010 14 T CB 0.666 69.439 68.868 -0.159 0.000 1.003 14 T HN 0.205 nan 8.240 nan 0.000 0.499 15 G N 2.162 110.876 108.800 -0.142 0.000 2.179 15 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 15 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 15 G C -0.103 174.680 174.900 -0.196 0.000 0.977 15 G CA 0.480 45.493 45.100 -0.144 0.000 0.641 15 G HN 0.989 nan 8.290 nan 0.000 0.533 16 K N -0.111 120.140 120.400 -0.247 0.000 2.371 16 K HA 0.648 4.968 4.320 0.000 0.000 0.251 16 K C -0.362 176.163 176.600 -0.125 0.000 0.934 16 K CA -1.088 54.978 56.287 -0.369 0.000 0.798 16 K CB 1.253 33.208 32.500 -0.909 0.000 1.204 16 K HN 0.065 nan 8.250 nan 0.000 0.427 17 N N 1.032 119.759 118.700 0.046 0.000 2.479 17 N HA 0.085 4.826 4.740 0.000 0.000 0.257 17 N C 0.894 176.552 175.510 0.247 0.000 1.232 17 N CA 0.202 53.336 53.050 0.139 0.000 0.920 17 N CB 0.788 39.368 38.487 0.155 0.000 1.105 17 N HN 0.797 nan 8.380 nan 0.000 0.444 18 A N 1.681 124.555 122.820 0.091 0.000 1.837 18 A HA -0.116 4.204 4.320 0.000 0.000 0.216 18 A C 0.614 178.247 177.584 0.081 0.000 1.210 18 A CA 1.059 53.137 52.037 0.069 0.000 0.632 18 A CB -0.885 18.065 19.000 -0.084 0.000 0.843 18 A HN 0.636 nan 8.150 nan 0.000 0.448 19 I N 1.245 121.818 120.570 0.005 0.000 2.517 19 I HA 0.130 4.300 4.170 0.000 0.000 0.285 19 I C -1.341 174.759 176.117 -0.028 0.000 1.106 19 I CA -1.107 60.157 61.300 -0.061 0.000 1.402 19 I CB 1.041 39.000 38.000 -0.070 0.000 1.399 19 I HN 0.247 nan 8.210 nan 0.000 0.535 20 P HA 0.084 nan 4.420 nan 0.000 0.244 20 P C 1.697 178.850 177.300 -0.244 0.000 1.191 20 P CA 0.440 63.445 63.100 -0.158 0.000 0.829 20 P CB 0.187 31.903 31.700 0.026 0.000 1.008 21 F N -0.112 119.764 119.950 -0.124 0.000 2.106 21 F HA -0.212 4.315 4.527 0.000 0.000 0.299 21 F C 1.705 177.133 175.800 -0.620 0.000 1.082 21 F CA 1.873 59.671 58.000 -0.337 0.000 1.244 21 F CB -1.465 37.246 39.000 -0.482 0.000 0.997 21 F HN -0.036 nan 8.300 nan 0.000 0.486 22 Y N -2.695 117.584 120.300 -0.036 0.000 2.471 22 Y HA 0.492 5.042 4.550 0.000 0.000 0.249 22 Y C 1.776 177.621 175.900 -0.091 0.000 1.116 22 Y CA 0.140 58.124 58.100 -0.193 0.000 1.240 22 Y CB -0.380 37.737 38.460 -0.572 0.000 1.251 22 Y HN -0.054 nan 8.280 nan 0.000 0.527 23 A N -0.320 122.485 122.820 -0.025 0.000 1.970 23 A HA 0.070 4.390 4.320 0.000 0.000 0.216 23 A C 0.139 177.634 177.584 -0.148 0.000 1.170 23 A CA 1.163 53.096 52.037 -0.174 0.000 0.645 23 A CB -0.197 18.566 19.000 -0.395 0.000 0.816 23 A HN 0.215 nan 8.150 nan 0.000 0.447 24 F N -1.131 118.856 119.950 0.061 0.000 2.622 24 F HA 0.470 4.997 4.527 0.000 0.000 0.338 24 F C -0.909 174.845 175.800 -0.076 0.000 1.334 24 F CA -1.552 56.476 58.000 0.047 0.000 1.179 24 F CB 0.316 39.429 39.000 0.188 0.000 1.471 24 F HN 0.186 nan 8.300 nan 0.000 0.576 25 Y N 0.066 120.419 120.300 0.089 0.000 2.470 25 Y HA 0.612 5.162 4.550 0.000 0.000 0.341 25 Y C 0.496 176.411 175.900 0.024 0.000 1.021 25 Y CA -0.173 57.914 58.100 -0.021 0.000 1.025 25 Y CB 1.784 40.193 38.460 -0.086 0.000 1.266 25 Y HN 0.630 nan 8.280 nan 0.000 0.448 26 G N 2.209 110.806 108.800 -0.338 0.000 2.578 26 G HA2 -0.314 3.646 3.960 0.000 0.000 0.275 26 G HA3 -0.314 3.646 3.960 0.000 0.000 0.275 26 G C 0.623 175.428 174.900 -0.157 0.000 1.271 26 G CA 0.108 45.020 45.100 -0.313 0.000 0.941 26 G HN 0.974 nan 8.290 nan 0.000 0.564 27 c N -1.331 117.142 118.600 -0.211 0.000 2.791 27 c HA 0.412 4.982 4.570 0.000 0.000 0.288 27 c C 2.142 176.063 174.090 -0.282 0.000 1.271 27 c CA 1.244 57.406 56.329 -0.278 0.000 1.726 27 c CB -0.976 41.224 42.510 -0.518 0.000 2.145 27 c HN 0.519 nan 8.230 nan 0.000 0.572 28 Y N -0.630 119.770 120.300 0.167 0.000 2.500 28 Y HA 0.191 4.741 4.550 0.000 0.000 0.284 28 Y C 1.775 177.828 175.900 0.255 0.000 1.118 28 Y CA -0.239 57.996 58.100 0.226 0.000 1.241 28 Y CB -0.730 37.902 38.460 0.287 0.000 1.171 28 Y HN 0.048 nan 8.280 nan 0.000 0.540 29 c N 2.731 121.589 118.600 0.430 0.000 2.758 29 c HA 0.478 5.048 4.570 0.000 0.000 0.384 29 c C 1.302 175.583 174.090 0.318 0.000 1.197 29 c CA 0.811 57.368 56.329 0.380 0.000 1.337 29 c CB -2.178 40.562 42.510 0.383 0.000 1.996 29 c HN 0.806 nan 8.230 nan 0.000 0.579 30 G N 1.877 110.854 108.800 0.295 0.000 2.480 30 G HA2 0.246 4.206 3.960 0.000 0.000 0.109 30 G HA3 0.246 4.206 3.960 0.000 0.000 0.109 30 G C 0.718 175.769 174.900 0.251 0.000 1.172 30 G CA 0.047 45.309 45.100 0.269 0.000 1.091 30 G HN 0.706 nan 8.290 nan 0.000 0.464 31 G N 0.681 109.635 108.800 0.257 0.000 2.615 31 G HA2 0.416 4.376 3.960 0.000 0.000 0.213 31 G HA3 0.416 4.376 3.960 0.000 0.000 0.213 31 G C 1.536 176.553 174.900 0.196 0.000 1.135 31 G CA 1.874 47.099 45.100 0.209 0.000 0.772 31 G HN 2.446 nan 8.290 nan 0.000 0.542 32 G N -0.758 108.181 108.800 0.231 0.000 2.353 32 G HA2 0.095 4.055 3.960 0.000 0.000 0.294 32 G HA3 0.095 4.055 3.960 0.000 0.000 0.294 32 G C 0.945 175.984 174.900 0.232 0.000 1.077 32 G CA 0.364 45.617 45.100 0.255 0.000 1.098 32 G HN 0.896 nan 8.290 nan 0.000 0.511 33 G N 0.729 109.643 108.800 0.191 0.000 2.792 33 G HA2 0.542 4.502 3.960 0.000 0.000 0.147 33 G HA3 0.542 4.502 3.960 0.000 0.000 0.147 33 G C 0.480 175.457 174.900 0.127 0.000 1.838 33 G CA 0.978 46.140 45.100 0.104 0.000 0.980 33 G HN 1.807 nan 8.290 nan 0.000 0.436 34 N N -3.112 115.560 118.700 -0.046 0.000 3.717 34 N HA 0.465 5.205 4.740 0.000 0.000 0.239 34 N C 0.023 175.431 175.510 -0.171 0.000 1.388 34 N CA 0.634 53.704 53.050 0.032 0.000 0.828 34 N CB 0.508 39.086 38.487 0.152 0.000 1.468 34 N HN 1.892 nan 8.380 nan 0.000 0.445 35 G N 0.290 109.076 108.800 -0.023 0.000 2.541 35 G HA2 0.025 3.985 3.960 0.000 0.000 0.208 35 G HA3 0.025 3.985 3.960 0.000 0.000 0.208 35 G C -1.630 173.256 174.900 -0.023 0.000 1.191 35 G CA 0.025 45.089 45.100 -0.061 0.000 1.217 35 G HN 0.865 nan 8.290 nan 0.000 0.566 36 K N 1.772 122.113 120.400 -0.099 0.000 2.376 36 K HA 0.659 4.979 4.320 0.000 0.000 0.257 36 K C -2.771 173.799 176.600 -0.050 0.000 0.939 36 K CA -1.939 54.320 56.287 -0.046 0.000 0.809 36 K CB 2.216 34.682 32.500 -0.056 0.000 1.121 36 K HN 0.232 nan 8.250 nan 0.000 0.425 37 P HA -0.012 nan 4.420 nan 0.000 0.256 37 P C -0.260 177.045 177.300 0.008 0.000 1.189 37 P CA -0.092 63.118 63.100 0.185 0.000 0.808 37 P CB 0.654 32.453 31.700 0.165 0.000 0.793 38 K N 2.534 122.844 120.400 -0.150 0.000 2.293 38 K HA -0.147 4.173 4.320 0.000 0.000 0.204 38 K C 0.704 177.377 176.600 0.122 0.000 1.045 38 K CA 1.543 57.643 56.287 -0.312 0.000 0.933 38 K CB -0.335 31.551 32.500 -1.022 0.000 0.736 38 K HN 0.694 nan 8.250 nan 0.000 0.463 39 D N -5.656 114.864 120.400 0.199 0.000 3.235 39 D HA 0.074 4.715 4.640 0.000 0.000 0.360 39 D C 1.183 177.609 176.300 0.209 0.000 1.465 39 D CA 0.066 54.208 54.000 0.236 0.000 0.874 39 D CB -0.468 40.524 40.800 0.320 0.000 1.465 39 D HN -0.118 nan 8.370 nan 0.000 0.533 40 G N -0.407 108.504 108.800 0.184 0.000 2.433 40 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 40 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 40 G C 1.232 176.268 174.900 0.227 0.000 1.186 40 G CA 2.045 47.247 45.100 0.170 0.000 0.779 40 G HN 0.529 nan 8.290 nan 0.000 0.543 41 T N 0.703 115.418 114.554 0.268 0.000 2.652 41 T HA -0.150 4.200 4.350 0.000 0.000 0.267 41 T C 2.052 177.002 174.700 0.417 0.000 1.039 41 T CA 1.651 63.959 62.100 0.347 0.000 1.153 41 T CB -0.378 68.586 68.868 0.160 0.000 0.863 41 T HN 0.224 nan 8.240 nan 0.000 0.428 42 D N 0.506 121.159 120.400 0.422 0.000 2.221 42 D HA -0.068 4.572 4.640 0.000 0.000 0.204 42 D C 2.372 178.932 176.300 0.432 0.000 0.982 42 D CA 0.808 55.086 54.000 0.463 0.000 0.857 42 D CB -0.086 40.937 40.800 0.372 0.000 0.934 42 D HN 0.217 nan 8.370 nan 0.000 0.475 43 R N -0.338 120.353 120.500 0.318 0.000 2.073 43 R HA -0.098 4.242 4.340 0.000 0.000 0.234 43 R C 2.566 179.016 176.300 0.251 0.000 1.134 43 R CA 1.198 57.454 56.100 0.260 0.000 0.952 43 R CB -0.846 29.563 30.300 0.181 0.000 0.850 43 R HN 0.316 nan 8.270 nan 0.000 0.433 44 c N 0.089 118.815 118.600 0.210 0.000 2.363 44 c HA -0.244 4.326 4.570 0.000 0.000 0.274 44 c C 3.032 177.195 174.090 0.122 0.000 1.183 44 c CA 0.570 56.938 56.329 0.065 0.000 1.771 44 c CB -1.171 41.287 42.510 -0.086 0.000 2.059 44 c HN 0.610 nan 8.230 nan 0.000 0.455 45 c N -0.075 118.735 118.600 0.350 0.000 2.436 45 c HA -0.132 4.438 4.570 0.000 0.000 0.277 45 c C 2.419 176.643 174.090 0.223 0.000 1.241 45 c CA 1.256 57.817 56.329 0.387 0.000 1.721 45 c CB -1.695 41.128 42.510 0.521 0.000 2.043 45 c HN 0.676 nan 8.230 nan 0.000 0.472 46 F N 2.432 122.356 119.950 -0.043 0.000 2.043 46 F HA -0.234 4.293 4.527 0.000 0.000 0.297 46 F C 2.193 177.847 175.800 -0.244 0.000 1.118 46 F CA 2.396 60.108 58.000 -0.481 0.000 1.202 46 F CB -0.948 37.534 39.000 -0.864 0.000 0.965 46 F HN 0.110 nan 8.300 nan 0.000 0.482 47 V N 0.934 120.623 119.914 -0.375 0.000 2.282 47 V HA -0.391 3.729 4.120 0.000 0.000 0.249 47 V C 2.657 178.551 176.094 -0.333 0.000 1.057 47 V CA 2.447 64.487 62.300 -0.432 0.000 1.032 47 V CB -1.440 30.291 31.823 -0.155 0.000 0.645 47 V HN 0.611 nan 8.190 nan 0.000 0.447 48 H N 0.420 119.313 119.070 -0.296 0.000 2.387 48 H HA -0.196 4.360 4.556 0.000 0.000 0.299 48 H C 2.114 177.211 175.328 -0.385 0.000 1.099 48 H CA 2.040 57.874 56.048 -0.355 0.000 1.315 48 H CB 0.035 29.605 29.762 -0.319 0.000 1.380 48 H HN 0.480 nan 8.280 nan 0.000 0.513 49 D N 0.295 120.510 120.400 -0.309 0.000 2.084 49 D HA -0.151 4.489 4.640 0.000 0.000 0.194 49 D C 2.593 178.707 176.300 -0.311 0.000 0.990 49 D CA 1.235 55.073 54.000 -0.270 0.000 0.826 49 D CB -0.964 39.758 40.800 -0.132 0.000 0.971 49 D HN 0.369 nan 8.370 nan 0.000 0.453 50 c N 0.734 119.065 118.600 -0.448 0.000 2.401 50 c HA -0.204 4.366 4.570 0.000 0.000 0.276 50 c C 3.063 177.001 174.090 -0.253 0.000 1.233 50 c CA 0.310 56.406 56.329 -0.389 0.000 1.753 50 c CB -1.041 41.140 42.510 -0.549 0.000 2.029 50 c HN 0.492 nan 8.230 nan 0.000 0.478 51 c N -0.290 118.141 118.600 -0.280 0.000 2.386 51 c HA -0.174 4.396 4.570 0.000 0.000 0.279 51 c C 2.549 176.593 174.090 -0.077 0.000 1.208 51 c CA 1.167 57.379 56.329 -0.196 0.000 1.747 51 c CB -1.555 40.805 42.510 -0.250 0.000 2.046 51 c HN 0.667 nan 8.230 nan 0.000 0.453 52 Y N 1.515 121.595 120.300 -0.368 0.000 2.556 52 Y HA -0.009 4.541 4.550 0.000 0.000 0.290 52 Y C 2.428 178.223 175.900 -0.176 0.000 1.149 52 Y CA 1.034 58.968 58.100 -0.277 0.000 1.329 52 Y CB -1.457 36.822 38.460 -0.302 0.000 0.975 52 Y HN 0.508 nan 8.280 nan 0.000 0.561 53 G N 0.146 108.933 108.800 -0.021 0.000 2.434 53 G HA2 -0.219 3.741 3.960 0.000 0.000 0.214 53 G HA3 -0.219 3.741 3.960 0.000 0.000 0.214 53 G C 1.869 176.742 174.900 -0.044 0.000 1.202 53 G CA 0.500 45.576 45.100 -0.040 0.000 0.788 53 G HN 0.154 nan 8.290 nan 0.000 0.539 54 R N 0.157 120.621 120.500 -0.060 0.000 2.103 54 R HA -0.036 4.304 4.340 0.000 0.000 0.242 54 R C 1.559 177.827 176.300 -0.053 0.000 1.142 54 R CA 0.319 56.386 56.100 -0.055 0.000 0.960 54 R CB -1.497 28.765 30.300 -0.063 0.000 0.858 54 R HN 0.251 nan 8.270 nan 0.000 0.439 55 L N 3.685 124.870 121.223 -0.064 0.000 3.461 55 L HA 0.000 4.341 4.340 0.000 0.000 0.246 55 L C 0.897 177.726 176.870 -0.067 0.000 1.454 55 L CA -0.069 54.723 54.840 -0.080 0.000 1.091 55 L CB -2.305 39.676 42.059 -0.129 0.000 1.512 55 L HN -0.071 nan 8.230 nan 0.000 0.444 68 T N -1.632 112.771 114.554 -0.250 0.000 2.896 68 T HA -0.218 4.132 4.350 0.000 0.000 0.270 68 T C 1.313 175.782 174.700 -0.384 0.000 1.104 68 T CA 1.280 63.065 62.100 -0.526 0.000 1.115 68 T CB -0.085 68.129 68.868 -1.091 0.000 0.843 68 T HN 0.405 nan 8.240 nan 0.000 0.523 69 K N 0.182 120.505 120.400 -0.128 0.000 2.202 69 K HA 0.114 4.434 4.320 0.000 0.000 0.201 69 K C 2.622 179.253 176.600 0.051 0.000 1.051 69 K CA 1.061 57.369 56.287 0.036 0.000 0.977 69 K CB 0.062 32.613 32.500 0.084 0.000 0.792 69 K HN 0.483 nan 8.250 nan 0.000 0.469 70 S N 0.148 115.857 115.700 0.015 0.000 2.506 70 S HA -0.014 4.456 4.470 0.000 0.000 0.219 70 S C 0.301 174.906 174.600 0.008 0.000 1.031 70 S CA -0.166 58.045 58.200 0.019 0.000 0.911 70 S CB 0.180 63.390 63.200 0.016 0.000 0.812 70 S HN 0.048 nan 8.310 nan 0.000 0.497 71 D N 2.369 122.771 120.400 0.004 0.000 2.368 71 D HA 0.140 4.780 4.640 0.000 0.000 0.268 71 D C -0.401 175.918 176.300 0.032 0.000 1.298 71 D CA 0.100 54.111 54.000 0.018 0.000 0.938 71 D CB -0.139 40.672 40.800 0.018 0.000 1.101 71 D HN 0.380 nan 8.370 nan 0.000 0.509 72 I N 5.307 125.870 120.570 -0.011 0.000 2.598 72 I HA -0.004 4.166 4.170 0.000 0.000 0.284 72 I C 0.412 176.530 176.117 0.003 0.000 1.140 72 I CA -0.039 61.210 61.300 -0.085 0.000 1.420 72 I CB 0.034 37.997 38.000 -0.061 0.000 1.387 72 I HN 0.292 nan 8.210 nan 0.000 0.553 73 Y N 3.119 123.468 120.300 0.081 0.000 2.772 73 Y HA 0.872 5.423 4.550 0.000 0.000 0.324 73 Y C -0.246 175.732 175.900 0.131 0.000 1.169 73 Y CA -1.724 56.426 58.100 0.084 0.000 1.198 73 Y CB 0.341 38.844 38.460 0.072 0.000 1.402 73 Y HN 0.420 nan 8.280 nan 0.000 0.577 74 S N 0.225 116.208 115.700 0.471 0.000 2.521 74 S HA 0.706 5.176 4.470 0.000 0.000 0.295 74 S C -1.702 173.154 174.600 0.427 0.000 1.098 74 S CA -0.753 57.635 58.200 0.312 0.000 0.999 74 S CB 1.280 64.561 63.200 0.135 0.000 1.034 74 S HN 0.920 nan 8.310 nan 0.000 0.483 75 Y N -0.892 119.525 120.300 0.194 0.000 2.624 75 Y HA 0.819 5.369 4.550 0.000 0.000 0.334 75 Y C -0.747 175.216 175.900 0.105 0.000 1.155 75 Y CA -1.023 57.169 58.100 0.153 0.000 1.046 75 Y CB 0.627 39.219 38.460 0.221 0.000 1.316 75 Y HN 0.809 nan 8.280 nan 0.000 0.457 76 S N 2.010 117.725 115.700 0.025 0.000 2.740 76 S HA 0.816 5.286 4.470 0.000 0.000 0.300 76 S C -1.887 172.769 174.600 0.094 0.000 1.147 76 S CA -0.966 57.185 58.200 -0.081 0.000 0.871 76 S CB 2.104 65.287 63.200 -0.027 0.000 1.173 76 S HN 1.063 nan 8.310 nan 0.000 0.510 77 L N 0.972 122.228 121.223 0.056 0.000 2.388 77 L HA 0.594 4.934 4.340 0.000 0.000 0.267 77 L C -0.755 176.162 176.870 0.077 0.000 0.995 77 L CA -0.198 54.707 54.840 0.107 0.000 0.864 77 L CB 1.109 43.229 42.059 0.102 0.000 1.216 77 L HN 0.793 nan 8.230 nan 0.000 0.430 78 K N 3.146 123.610 120.400 0.106 0.000 2.270 78 K HA 0.342 4.662 4.320 0.000 0.000 0.255 78 K C 0.017 176.706 176.600 0.149 0.000 0.936 78 K CA -0.494 55.851 56.287 0.097 0.000 0.809 78 K CB 1.414 33.964 32.500 0.084 0.000 1.131 78 K HN 0.524 nan 8.250 nan 0.000 0.427 79 E N 1.471 121.739 120.200 0.113 0.000 2.494 79 E HA -0.275 4.075 4.350 0.000 0.000 0.249 79 E C 0.370 176.976 176.600 0.011 0.000 1.184 79 E CA 0.813 57.290 56.400 0.127 0.000 0.727 79 E CB -1.332 28.522 29.700 0.257 0.000 1.281 79 E HN 1.102 nan 8.360 nan 0.000 0.405 80 G N -1.339 107.439 108.800 -0.038 0.000 2.153 80 G HA2 -0.348 3.612 3.960 0.000 0.000 0.252 80 G HA3 -0.348 3.612 3.960 0.000 0.000 0.252 80 G C -0.379 174.372 174.900 -0.249 0.000 0.994 80 G CA 0.631 45.630 45.100 -0.167 0.000 0.698 80 G HN 0.317 nan 8.290 nan 0.000 0.521 81 Y N -0.702 119.616 120.300 0.030 0.000 2.364 81 Y HA 0.676 5.226 4.550 0.000 0.000 0.340 81 Y C 0.755 176.690 175.900 0.059 0.000 0.975 81 Y CA -1.269 56.850 58.100 0.032 0.000 1.089 81 Y CB 1.303 39.776 38.460 0.021 0.000 1.192 81 Y HN 0.115 nan 8.280 nan 0.000 0.454 82 I N 2.766 123.474 120.570 0.230 0.000 2.396 82 I HA 0.323 4.493 4.170 0.000 0.000 0.292 82 I C -0.118 176.103 176.117 0.174 0.000 0.999 82 I CA 0.105 61.533 61.300 0.213 0.000 1.310 82 I CB 1.104 39.196 38.000 0.154 0.000 1.404 82 I HN 0.563 nan 8.210 nan 0.000 0.496 83 T N 4.968 119.636 114.554 0.190 0.000 2.841 83 T HA 0.331 4.681 4.350 0.000 0.000 0.285 83 T C -0.572 174.224 174.700 0.160 0.000 0.991 83 T CA -0.357 61.817 62.100 0.123 0.000 0.966 83 T CB 0.919 69.841 68.868 0.091 0.000 0.962 83 T HN 0.502 nan 8.240 nan 0.000 0.438 84 c N 2.874 121.532 118.600 0.097 0.000 2.466 84 c HA 0.827 5.397 4.570 0.000 0.000 0.379 84 c C 1.407 175.549 174.090 0.087 0.000 1.251 84 c CA -0.350 56.043 56.329 0.108 0.000 2.263 84 c CB 0.275 42.775 42.510 -0.017 0.000 2.511 84 c HN 1.064 nan 8.230 nan 0.000 0.573 85 G N 1.750 110.617 108.800 0.113 0.000 2.597 85 G HA2 0.533 4.493 3.960 0.000 0.000 0.317 85 G HA3 0.533 4.493 3.960 0.000 0.000 0.317 85 G C -0.666 174.267 174.900 0.055 0.000 1.230 85 G CA -0.440 44.704 45.100 0.073 0.000 0.996 85 G HN 0.661 nan 8.290 nan 0.000 0.490 89 T N -0.668 113.899 114.554 0.021 0.000 2.919 89 T HA 0.175 4.525 4.350 0.000 0.000 0.302 89 T C 1.474 176.171 174.700 -0.005 0.000 1.031 89 T CA 0.613 62.717 62.100 0.007 0.000 1.127 89 T CB 1.312 70.185 68.868 0.007 0.000 0.952 89 T HN 0.721 nan 8.240 nan 0.000 0.540 90 N N 1.368 120.059 118.700 -0.014 0.000 2.073 90 N HA -0.245 4.495 4.740 0.000 0.000 0.199 90 N C 1.763 177.250 175.510 -0.038 0.000 1.023 90 N CA 2.216 55.250 53.050 -0.027 0.000 0.880 90 N CB -0.665 37.805 38.487 -0.028 0.000 1.052 90 N HN 0.780 nan 8.380 nan 0.000 0.449 91 c N 0.892 119.470 118.600 -0.036 0.000 2.367 91 c HA -0.135 4.435 4.570 0.000 0.000 0.276 91 c C 2.660 176.719 174.090 -0.052 0.000 1.195 91 c CA 1.126 57.425 56.329 -0.050 0.000 1.756 91 c CB -1.327 41.159 42.510 -0.041 0.000 2.046 91 c HN 0.590 nan 8.230 nan 0.000 0.453 92 E N 0.242 120.437 120.200 -0.008 0.000 2.058 92 E HA -0.196 4.154 4.350 0.000 0.000 0.194 92 E C 2.215 178.777 176.600 -0.063 0.000 0.997 92 E CA 1.534 57.957 56.400 0.037 0.000 0.801 92 E CB -0.238 29.533 29.700 0.119 0.000 0.746 92 E HN 0.715 nan 8.360 nan 0.000 0.450 93 E N 0.775 120.942 120.200 -0.055 0.000 2.085 93 E HA -0.258 4.092 4.350 0.000 0.000 0.194 93 E C 2.123 178.635 176.600 -0.147 0.000 0.994 93 E CA 0.920 57.263 56.400 -0.094 0.000 0.801 93 E CB -0.234 29.435 29.700 -0.053 0.000 0.743 93 E HN 0.150 nan 8.360 nan 0.000 0.453 94 Q N 1.008 120.738 119.800 -0.118 0.000 2.030 94 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 94 Q C 2.365 178.265 176.000 -0.167 0.000 0.986 94 Q CA 1.221 56.950 55.803 -0.124 0.000 0.843 94 Q CB -0.517 28.161 28.738 -0.100 0.000 0.904 94 Q HN 0.388 nan 8.270 nan 0.000 0.420 95 I N -0.591 119.862 120.570 -0.194 0.000 2.127 95 I HA -0.365 3.805 4.170 0.000 0.000 0.241 95 I C 2.592 178.491 176.117 -0.362 0.000 1.075 95 I CA 1.207 62.370 61.300 -0.229 0.000 1.334 95 I CB -0.486 37.414 38.000 -0.167 0.000 1.040 95 I HN 0.304 nan 8.210 nan 0.000 0.405 96 c N 1.179 119.334 118.600 -0.742 0.000 2.403 96 c HA -0.181 4.389 4.570 0.000 0.000 0.277 96 c C 2.798 176.576 174.090 -0.520 0.000 1.248 96 c CA 1.252 56.881 56.329 -1.166 0.000 1.762 96 c CB -1.047 40.797 42.510 -1.110 0.000 2.014 96 c HN 0.447 nan 8.230 nan 0.000 0.486 97 E N -0.430 119.578 120.200 -0.319 0.000 2.204 97 E HA -0.125 4.225 4.350 0.000 0.000 0.194 97 E C 2.233 178.728 176.600 -0.175 0.000 0.989 97 E CA 1.158 57.439 56.400 -0.199 0.000 0.824 97 E CB -0.577 29.037 29.700 -0.144 0.000 0.756 97 E HN 0.760 nan 8.360 nan 0.000 0.477 98 c N 1.239 119.743 118.600 -0.160 0.000 2.440 98 c HA -0.096 4.474 4.570 0.000 0.000 0.278 98 c C 2.046 176.044 174.090 -0.153 0.000 1.295 98 c CA 0.594 56.862 56.329 -0.102 0.000 1.738 98 c CB -0.546 41.982 42.510 0.029 0.000 1.987 98 c HN 0.378 nan 8.230 nan 0.000 0.492 99 D N -0.125 120.111 120.400 -0.274 0.000 2.213 99 D HA -0.053 4.587 4.640 0.000 0.000 0.205 99 D C 2.327 178.463 176.300 -0.273 0.000 0.961 99 D CA 0.537 54.170 54.000 -0.613 0.000 0.853 99 D CB -0.500 40.068 40.800 -0.386 0.000 0.967 99 D HN 0.429 nan 8.370 nan 0.000 0.496 100 R N 0.964 121.346 120.500 -0.197 0.000 2.073 100 R HA -0.092 4.248 4.340 0.000 0.000 0.234 100 R C 2.046 178.286 176.300 -0.100 0.000 1.134 100 R CA 1.004 57.034 56.100 -0.117 0.000 0.952 100 R CB -0.213 30.019 30.300 -0.113 0.000 0.850 100 R HN 0.036 nan 8.270 nan 0.000 0.433 101 V N 0.985 120.822 119.914 -0.128 0.000 2.343 101 V HA -0.202 3.918 4.120 0.000 0.000 0.247 101 V C 2.554 178.537 176.094 -0.186 0.000 1.051 101 V CA 1.844 64.069 62.300 -0.126 0.000 1.036 101 V CB -0.894 30.859 31.823 -0.117 0.000 0.654 101 V HN 0.459 nan 8.190 nan 0.000 0.451 102 A N 0.305 122.977 122.820 -0.247 0.000 1.877 102 A HA -0.093 4.227 4.320 0.000 0.000 0.216 102 A C 2.471 179.699 177.584 -0.594 0.000 1.186 102 A CA 2.140 53.911 52.037 -0.444 0.000 0.620 102 A CB -0.928 17.810 19.000 -0.436 0.000 0.822 102 A HN 0.569 nan 8.150 nan 0.000 0.443 103 A N -0.414 122.308 122.820 -0.162 0.000 1.883 103 A HA -0.232 4.088 4.320 0.000 0.000 0.217 103 A C 1.949 179.447 177.584 -0.143 0.000 1.186 103 A CA 1.987 53.978 52.037 -0.077 0.000 0.624 103 A CB -0.608 18.438 19.000 0.076 0.000 0.822 103 A HN 0.613 nan 8.150 nan 0.000 0.444 104 E N -1.387 118.742 120.200 -0.119 0.000 2.268 104 E HA -0.146 4.204 4.350 0.000 0.000 0.195 104 E C 1.937 178.476 176.600 -0.101 0.000 0.995 104 E CA 0.881 57.235 56.400 -0.076 0.000 0.836 104 E CB -0.256 29.419 29.700 -0.042 0.000 0.763 104 E HN 0.682 nan 8.360 nan 0.000 0.491 105 c N -0.344 118.131 118.600 -0.209 0.000 2.500 105 c HA -0.067 4.503 4.570 0.000 0.000 0.279 105 c C 2.167 176.192 174.090 -0.109 0.000 1.288 105 c CA 0.252 56.463 56.329 -0.196 0.000 1.710 105 c CB -1.031 41.297 42.510 -0.302 0.000 2.052 105 c HN 0.393 nan 8.230 nan 0.000 0.488 106 F N 2.047 121.961 119.950 -0.059 0.000 2.161 106 F HA -0.041 4.486 4.527 0.000 0.000 0.300 106 F C 2.489 178.258 175.800 -0.052 0.000 1.089 106 F CA 1.863 59.819 58.000 -0.073 0.000 1.282 106 F CB -1.185 37.596 39.000 -0.364 0.000 1.010 106 F HN 0.283 nan 8.300 nan 0.000 0.485 107 R N 0.652 121.201 120.500 0.081 0.000 2.120 107 R HA -0.078 4.262 4.340 0.000 0.000 0.234 107 R C 2.099 178.419 176.300 0.033 0.000 1.123 107 R CA 1.280 57.396 56.100 0.027 0.000 0.975 107 R CB -0.402 29.888 30.300 -0.018 0.000 0.866 107 R HN 0.003 nan 8.270 nan 0.000 0.446 108 R N 0.286 120.807 120.500 0.034 0.000 2.148 108 R HA 0.090 4.430 4.340 0.000 0.000 0.223 108 R C 0.121 176.458 176.300 0.062 0.000 1.088 108 R CA 0.824 56.945 56.100 0.035 0.000 0.985 108 R CB -0.005 30.307 30.300 0.021 0.000 0.880 108 R HN 0.350 nan 8.270 nan 0.000 0.451 109 N N 0.916 119.678 118.700 0.103 0.000 2.635 109 N HA 0.091 4.831 4.740 0.000 0.000 0.307 109 N C 0.868 176.474 175.510 0.161 0.000 1.433 109 N CA -0.000 53.129 53.050 0.133 0.000 0.973 109 N CB 0.942 39.532 38.487 0.173 0.000 1.304 109 N HN 0.139 nan 8.380 nan 0.000 0.507 110 L N 0.274 121.565 121.223 0.114 0.000 2.145 110 L HA -0.061 4.279 4.340 0.000 0.000 0.201 110 L C 1.184 178.117 176.870 0.105 0.000 1.075 110 L CA 1.109 56.011 54.840 0.103 0.000 0.773 110 L CB -0.080 41.995 42.059 0.027 0.000 0.936 110 L HN 0.122 nan 8.230 nan 0.000 0.451 111 D N -1.998 118.443 120.400 0.068 0.000 2.403 111 D HA -0.130 4.510 4.640 0.000 0.000 0.227 111 D C 1.077 177.415 176.300 0.063 0.000 0.995 111 D CA 0.665 54.698 54.000 0.055 0.000 0.928 111 D CB -0.306 40.514 40.800 0.033 0.000 0.887 111 D HN 0.112 nan 8.370 nan 0.000 0.529 112 T N -1.464 113.143 114.554 0.090 0.000 3.091 112 T HA 0.037 4.387 4.350 0.000 0.000 0.277 112 T C -0.288 174.463 174.700 0.085 0.000 0.996 112 T CA -0.606 61.535 62.100 0.068 0.000 0.897 112 T CB -0.332 68.578 68.868 0.070 0.000 1.109 112 T HN 0.188 nan 8.240 nan 0.000 0.534 113 Y N 3.754 124.057 120.300 0.006 0.000 2.605 113 Y HA 0.243 4.793 4.550 0.000 0.000 0.336 113 Y C 0.351 176.280 175.900 0.048 0.000 1.111 113 Y CA -0.861 57.245 58.100 0.010 0.000 1.422 113 Y CB 0.074 38.502 38.460 -0.053 0.000 1.193 113 Y HN -0.049 nan 8.280 nan 0.000 0.526 114 N N 5.521 124.027 118.700 -0.324 0.000 2.439 114 N HA -0.007 4.733 4.740 0.000 0.000 0.243 114 N C 0.501 175.780 175.510 -0.385 0.000 1.088 114 N CA 0.286 53.089 53.050 -0.412 0.000 0.940 114 N CB 0.209 38.135 38.487 -0.936 0.000 1.180 114 N HN 0.848 nan 8.380 nan 0.000 0.505 115 N N 1.648 120.259 118.700 -0.149 0.000 2.205 115 N HA -0.094 4.646 4.740 0.000 0.000 0.186 115 N C 1.581 177.054 175.510 -0.060 0.000 1.015 115 N CA 1.383 54.440 53.050 0.012 0.000 0.862 115 N CB 0.032 38.605 38.487 0.143 0.000 0.986 115 N HN 0.616 nan 8.380 nan 0.000 0.429 116 G N -1.622 107.131 108.800 -0.078 0.000 2.679 116 G HA2 -0.178 3.782 3.960 0.000 0.000 0.212 116 G HA3 -0.178 3.782 3.960 0.000 0.000 0.212 116 G C 0.576 175.511 174.900 0.059 0.000 1.137 116 G CA 0.228 45.325 45.100 -0.006 0.000 0.787 116 G HN 0.306 nan 8.290 nan 0.000 0.534 117 Y N -0.140 119.925 120.300 -0.391 0.000 2.490 117 Y HA 0.397 4.947 4.550 0.000 0.000 0.281 117 Y C 1.561 176.980 175.900 -0.802 0.000 1.174 117 Y CA -1.240 56.471 58.100 -0.647 0.000 1.295 117 Y CB -0.185 37.604 38.460 -1.119 0.000 1.062 117 Y HN 0.082 nan 8.280 nan 0.000 0.522 118 M N -0.603 118.724 119.600 -0.454 0.000 2.243 118 M HA 0.077 4.557 4.480 0.000 0.000 0.341 118 M C -0.055 176.017 176.300 -0.380 0.000 1.130 118 M CA 0.230 55.212 55.300 -0.531 0.000 1.162 118 M CB 0.197 32.424 32.600 -0.622 0.000 1.497 118 M HN 0.282 nan 8.290 nan 0.000 0.456 119 F N 1.246 121.209 119.950 0.021 0.000 3.048 119 F HA -0.301 4.226 4.527 0.000 0.000 0.287 119 F C -0.198 175.537 175.800 -0.108 0.000 0.796 119 F CA 0.570 58.517 58.000 -0.089 0.000 1.111 119 F CB -3.242 35.689 39.000 -0.114 0.000 1.320 119 F HN 0.582 nan 8.300 nan 0.000 0.430 120 Y N 3.299 123.523 120.300 -0.127 0.000 2.745 120 Y HA 0.187 4.737 4.550 0.000 0.000 0.335 120 Y C 1.211 177.023 175.900 -0.148 0.000 1.212 120 Y CA -0.395 57.596 58.100 -0.182 0.000 1.535 120 Y CB 0.237 38.488 38.460 -0.349 0.000 1.220 120 Y HN 0.022 nan 8.280 nan 0.000 0.531 121 R N 5.164 125.400 120.500 -0.439 0.000 2.504 121 R HA -0.092 4.248 4.340 0.000 0.000 0.291 121 R C -0.105 176.056 176.300 -0.232 0.000 0.974 121 R CA 0.169 56.082 56.100 -0.311 0.000 1.077 121 R CB 0.141 30.247 30.300 -0.324 0.000 0.926 121 R HN 0.794 nan 8.270 nan 0.000 0.407 125 K N 1.454 121.726 120.400 -0.214 0.000 2.555 125 K HA 0.222 4.542 4.320 0.000 0.000 0.193 125 K C 0.271 176.867 176.600 -0.005 0.000 1.032 125 K CA 0.790 56.956 56.287 -0.201 0.000 1.004 125 K CB -0.470 31.708 32.500 -0.537 0.000 0.804 125 K HN 0.364 nan 8.250 nan 0.000 0.496 126 c N 2.026 120.635 118.600 0.015 0.000 2.293 126 c HA 0.137 4.707 4.570 0.000 0.000 0.380 126 c C 0.290 174.367 174.090 -0.021 0.000 1.343 126 c CA -0.590 55.758 56.329 0.030 0.000 1.754 126 c CB -1.566 40.941 42.510 -0.006 0.000 2.265 126 c HN 0.260 nan 8.230 nan 0.000 0.579 127 T N 3.992 118.534 114.554 -0.019 0.000 2.992 127 T HA 0.271 4.621 4.350 0.000 0.000 0.299 127 T C 0.092 174.783 174.700 -0.015 0.000 1.027 127 T CA 0.475 62.562 62.100 -0.021 0.000 1.001 127 T CB -0.307 68.546 68.868 -0.025 0.000 1.005 127 T HN 0.706 nan 8.240 nan 0.000 0.599 128 E N 0.882 121.073 120.200 -0.014 0.000 2.396 128 E HA 0.147 4.497 4.350 0.000 0.000 0.280 128 E C -1.239 175.360 176.600 -0.001 0.000 1.065 128 E CA -0.962 55.433 56.400 -0.009 0.000 0.831 128 E CB 0.445 30.135 29.700 -0.016 0.000 1.272 128 E HN 0.056 nan 8.360 nan 0.000 0.443 129 T N 2.170 116.728 114.554 0.006 0.000 2.754 129 T HA 0.156 4.506 4.350 0.000 0.000 0.282 129 T C 0.150 174.867 174.700 0.027 0.000 0.923 129 T CA 0.209 62.319 62.100 0.018 0.000 1.164 129 T CB -0.198 68.680 68.868 0.017 0.000 0.873 129 T HN 0.422 nan 8.240 nan 0.000 0.537 130 S N 3.522 119.251 115.700 0.049 0.000 2.553 130 S HA -0.035 4.435 4.470 0.000 0.000 0.293 130 S C 0.630 175.278 174.600 0.080 0.000 1.296 130 S CA -0.416 57.838 58.200 0.091 0.000 1.046 130 S CB 0.486 63.774 63.200 0.147 0.000 0.810 130 S HN 0.802 nan 8.310 nan 0.000 0.505 131 E N 0.306 120.543 120.200 0.063 0.000 2.416 131 E HA 0.097 4.447 4.350 0.000 0.000 0.254 131 E C -0.136 176.514 176.600 0.084 0.000 1.241 131 E CA -0.296 56.078 56.400 -0.042 0.000 0.969 131 E CB 0.461 29.934 29.700 -0.378 0.000 0.999 131 E HN 0.591 nan 8.360 nan 0.000 0.481 132 E N 0.500 120.763 120.200 0.105 0.000 2.171 132 E HA 0.229 4.579 4.350 0.000 0.000 0.271 132 E C -1.188 175.606 176.600 0.324 0.000 0.916 132 E CA -0.612 55.897 56.400 0.181 0.000 0.774 132 E CB 0.882 30.642 29.700 0.101 0.000 1.128 132 E HN 0.528 nan 8.360 nan 0.000 0.403 133 c N 0.000 118.757 118.600 0.261 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.389 56.329 0.100 0.000 1.963 133 c CB 0.000 42.472 42.510 -0.063 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568