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 1bd7_1_A DATA FIRST_RESID -1 DATA SEQUENCE NXPKIIIFEQ ENFQGHSHEL SGPCPNLKEG MEKAGSVLVQ AGPWVGYEQA DATA SEQUENCE NCKGEQFVFE KGEYPRWDSW TSRTDSLSSL RPIKXXXXEH KIILYENPNF DATA SEQUENCE TGKKMEIDDD VPSFHAXHGQ EKVSSVRVQS GTWVGYQYPG YRGLQYLLEK DATA SEQUENCE GDYKDNSDFG APHPQVQSVR RIRDMQG 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 0.000 175.572 175.510 0.103 0.000 1.280 -1 N CA 0.000 53.083 53.050 0.055 0.000 0.885 -1 N CB 0.000 38.518 38.487 0.051 0.000 1.341 2 K N 1.614 122.297 120.400 0.472 0.000 2.561 2 K HA 0.746 5.069 4.320 0.005 0.000 0.254 2 K C -1.972 174.548 176.600 -0.134 0.000 0.942 2 K CA -0.621 55.772 56.287 0.177 0.000 0.818 2 K CB 2.009 34.558 32.500 0.081 0.000 1.306 2 K HN 0.543 nan 8.250 nan 0.000 0.435 3 I N 4.786 125.059 120.570 -0.495 0.000 2.619 3 I HA 0.469 4.643 4.170 0.005 0.000 0.292 3 I C -1.662 174.159 176.117 -0.494 0.000 1.100 3 I CA -1.028 59.842 61.300 -0.716 0.000 1.043 3 I CB 1.615 38.705 38.000 -1.516 0.000 1.239 3 I HN 0.581 nan 8.210 nan 0.000 0.420 4 I N 7.960 128.312 120.570 -0.363 0.000 2.436 4 I HA 0.461 4.635 4.170 0.005 0.000 0.289 4 I C -0.614 175.282 176.117 -0.368 0.000 1.010 4 I CA -0.334 60.748 61.300 -0.363 0.000 1.098 4 I CB 1.836 39.635 38.000 -0.336 0.000 1.266 4 I HN 0.393 nan 8.210 nan 0.000 0.434 5 I N 5.740 126.076 120.570 -0.391 0.000 2.404 5 I HA 0.591 4.764 4.170 0.005 0.000 0.293 5 I C -1.360 174.616 176.117 -0.235 0.000 0.992 5 I CA -0.154 61.003 61.300 -0.238 0.000 1.149 5 I CB 0.806 38.669 38.000 -0.229 0.000 1.315 5 I HN 0.279 nan 8.210 nan 0.000 0.446 6 F N 4.827 124.844 119.950 0.112 0.000 2.440 6 F HA 0.444 4.975 4.527 0.005 0.000 0.328 6 F C 1.292 177.173 175.800 0.135 0.000 1.070 6 F CA -0.418 57.669 58.000 0.145 0.000 1.011 6 F CB 1.293 40.376 39.000 0.138 0.000 1.226 6 F HN 0.510 nan 8.300 nan 0.000 0.491 7 E N -0.066 120.331 120.200 0.329 0.000 2.481 7 E HA 0.007 4.361 4.350 0.005 0.000 0.195 7 E C -0.034 176.656 176.600 0.151 0.000 1.047 7 E CA 0.459 56.985 56.400 0.211 0.000 0.867 7 E CB 0.330 30.146 29.700 0.193 0.000 0.858 7 E HN 0.591 nan 8.360 nan 0.000 0.513 8 Q N -0.296 119.593 119.800 0.148 0.000 2.991 8 Q HA 0.316 4.659 4.340 0.005 0.000 0.322 8 Q C -0.614 175.404 176.000 0.029 0.000 0.978 8 Q CA -0.751 55.095 55.803 0.072 0.000 0.787 8 Q CB 1.382 30.137 28.738 0.029 0.000 1.492 8 Q HN -0.013 nan 8.270 nan 0.000 0.498 9 E N 1.099 121.283 120.200 -0.026 0.000 2.371 9 E HA 0.102 4.455 4.350 0.005 0.000 0.257 9 E C -0.422 176.042 176.600 -0.226 0.000 1.134 9 E CA -0.285 56.047 56.400 -0.113 0.000 0.919 9 E CB 0.348 30.002 29.700 -0.076 0.000 1.025 9 E HN 0.451 nan 8.360 nan 0.000 0.438 10 N N 1.148 119.611 118.700 -0.394 0.000 2.708 10 N HA -0.244 4.499 4.740 0.005 0.000 0.249 10 N C -0.802 174.480 175.510 -0.379 0.000 1.097 10 N CA 1.157 53.960 53.050 -0.411 0.000 0.710 10 N CB -1.225 37.177 38.487 -0.142 0.000 1.032 10 N HN 0.591 nan 8.380 nan 0.000 0.551 11 F N -2.032 117.718 119.950 -0.334 0.000 3.040 11 F HA -0.283 4.247 4.527 0.006 0.000 0.298 11 F C 0.736 176.084 175.800 -0.753 0.000 0.948 11 F CA 0.772 58.207 58.000 -0.942 0.000 1.022 11 F CB -2.287 36.145 39.000 -0.946 0.000 1.023 11 F HN 0.230 nan 8.300 nan 0.000 0.742 12 Q N -0.260 119.398 119.800 -0.236 0.000 2.445 12 Q HA 0.794 5.137 4.340 0.005 0.000 0.281 12 Q C 0.762 176.825 176.000 0.104 0.000 1.101 12 Q CA -0.710 55.065 55.803 -0.047 0.000 0.833 12 Q CB 2.540 31.253 28.738 -0.041 0.000 1.416 12 Q HN 0.594 nan 8.270 nan 0.000 0.451 13 G N 0.121 108.969 108.800 0.081 0.000 2.660 13 G HA2 -0.183 3.781 3.960 0.005 0.000 0.215 13 G HA3 -0.183 3.781 3.960 0.005 0.000 0.215 13 G C -1.109 173.866 174.900 0.126 0.000 1.345 13 G CA -0.857 44.255 45.100 0.021 0.000 0.877 13 G HN 0.624 nan 8.290 nan 0.000 0.549 14 H N 0.617 119.770 119.070 0.139 0.000 2.803 14 H HA 0.500 5.060 4.556 0.005 0.000 0.330 14 H C 1.159 176.448 175.328 -0.065 0.000 1.057 14 H CA 0.485 56.549 56.048 0.027 0.000 1.458 14 H CB 0.791 30.569 29.762 0.026 0.000 1.470 14 H HN 0.851 nan 8.280 nan 0.000 0.560 15 S N 3.754 119.367 115.700 -0.145 0.000 2.608 15 S HA 0.429 4.903 4.470 0.005 0.000 0.291 15 S C -0.325 173.840 174.600 -0.726 0.000 1.146 15 S CA -0.912 57.025 58.200 -0.438 0.000 1.043 15 S CB 1.712 64.629 63.200 -0.473 0.000 1.037 15 S HN 0.661 nan 8.310 nan 0.000 0.520 16 H N 0.684 119.583 119.070 -0.285 0.000 3.078 16 H HA 0.376 4.936 4.556 0.005 0.000 0.319 16 H C -0.823 174.356 175.328 -0.249 0.000 0.995 16 H CA -0.332 55.596 56.048 -0.201 0.000 1.417 16 H CB 1.102 30.777 29.762 -0.146 0.000 1.598 16 H HN 0.807 nan 8.280 nan 0.000 0.515 17 E N 4.138 124.251 120.200 -0.145 0.000 2.266 17 E HA 0.494 4.847 4.350 0.005 0.000 0.277 17 E C -0.935 175.602 176.600 -0.106 0.000 1.018 17 E CA -0.551 55.754 56.400 -0.159 0.000 0.840 17 E CB 1.081 30.703 29.700 -0.129 0.000 1.082 17 E HN 0.468 nan 8.360 nan 0.000 0.395 18 L N 2.139 123.275 121.223 -0.145 0.000 2.393 18 L HA 0.322 4.666 4.340 0.005 0.000 0.260 18 L C 0.114 177.034 176.870 0.082 0.000 1.002 18 L CA -0.540 54.274 54.840 -0.044 0.000 0.818 18 L CB 2.255 44.255 42.059 -0.098 0.000 1.369 18 L HN 0.645 nan 8.230 nan 0.000 0.412 19 S N -1.412 114.450 115.700 0.271 0.000 2.993 19 S HA 0.530 5.003 4.470 0.005 0.000 0.257 19 S C 0.019 174.808 174.600 0.316 0.000 0.997 19 S CA 0.026 58.446 58.200 0.368 0.000 1.191 19 S CB 1.000 64.305 63.200 0.176 0.000 1.143 19 S HN 0.868 nan 8.310 nan 0.000 0.655 20 G N 1.135 110.145 108.800 0.349 0.000 2.687 20 G HA2 0.683 4.647 3.960 0.005 0.000 0.291 20 G HA3 0.683 4.647 3.960 0.005 0.000 0.291 20 G C -3.531 171.475 174.900 0.177 0.000 1.420 20 G CA -1.505 43.675 45.100 0.133 0.000 0.796 20 G HN 0.047 nan 8.290 nan 0.000 0.485 21 P HA 0.364 nan 4.420 nan 0.000 0.269 21 P C -0.597 176.780 177.300 0.128 0.000 1.215 21 P CA -0.130 63.030 63.100 0.100 0.000 0.780 21 P CB 1.006 32.727 31.700 0.036 0.000 0.898 22 C N 4.817 124.201 119.300 0.140 0.000 2.892 22 C HA 0.339 4.802 4.460 0.005 0.000 0.360 22 C C -1.756 173.284 174.990 0.083 0.000 1.054 22 C CA -1.698 57.379 59.018 0.098 0.000 1.326 22 C CB 0.789 28.588 27.740 0.097 0.000 1.806 22 C HN 0.548 nan 8.230 nan 0.000 0.490 23 P HA 0.040 nan 4.420 nan 0.000 0.233 23 P C -0.170 177.147 177.300 0.028 0.000 1.167 23 P CA 0.972 64.088 63.100 0.028 0.000 0.770 23 P CB 0.203 31.907 31.700 0.006 0.000 0.837 24 N N -0.246 118.471 118.700 0.030 0.000 2.578 24 N HA 0.115 4.859 4.740 0.005 0.000 0.282 24 N C 0.309 175.824 175.510 0.008 0.000 1.119 24 N CA -0.389 52.673 53.050 0.021 0.000 0.948 24 N CB 0.692 39.186 38.487 0.011 0.000 1.546 24 N HN -0.355 nan 8.380 nan 0.000 0.525 25 L N 2.723 123.946 121.223 0.001 0.000 2.376 25 L HA 0.149 4.492 4.340 0.005 0.000 0.219 25 L C 2.004 178.830 176.870 -0.072 0.000 1.133 25 L CA 1.012 55.827 54.840 -0.042 0.000 0.816 25 L CB -0.321 41.707 42.059 -0.051 0.000 0.933 25 L HN 0.527 nan 8.230 nan 0.000 0.449 26 K N 0.044 120.420 120.400 -0.040 0.000 2.209 26 K HA -0.081 4.242 4.320 0.005 0.000 0.204 26 K C 0.814 177.393 176.600 -0.036 0.000 1.048 26 K CA 0.470 56.733 56.287 -0.040 0.000 0.940 26 K CB -0.143 32.348 32.500 -0.015 0.000 0.729 26 K HN 0.282 nan 8.250 nan 0.000 0.451 27 E N 0.741 120.926 120.200 -0.024 0.000 3.079 27 E HA -0.004 4.349 4.350 0.005 0.000 0.267 27 E C 0.954 177.549 176.600 -0.008 0.000 1.509 27 E CA 0.166 56.559 56.400 -0.011 0.000 1.630 27 E CB -0.701 28.998 29.700 -0.001 0.000 1.373 27 E HN 0.394 nan 8.360 nan 0.000 0.439 28 G N -0.161 108.619 108.800 -0.033 0.000 3.581 28 G HA2 0.012 3.975 3.960 0.005 0.000 0.248 28 G HA3 0.012 3.975 3.960 0.005 0.000 0.248 28 G C 0.452 175.308 174.900 -0.073 0.000 1.037 28 G CA -0.340 44.764 45.100 0.007 0.000 0.902 28 G HN 0.147 nan 8.290 nan 0.000 0.512 29 M N 1.788 121.185 119.600 -0.339 0.000 2.246 29 M HA 0.247 4.730 4.480 0.005 0.000 0.350 29 M C 0.737 176.950 176.300 -0.146 0.000 1.406 29 M CA 0.460 55.485 55.300 -0.458 0.000 1.089 29 M CB 0.718 32.945 32.600 -0.623 0.000 1.782 29 M HN 0.285 nan 8.290 nan 0.000 0.457 30 E N 3.114 123.285 120.200 -0.048 0.000 2.065 30 E HA 0.004 4.357 4.350 0.005 0.000 0.191 30 E C -0.122 176.483 176.600 0.008 0.000 0.960 30 E CA 0.726 57.127 56.400 0.000 0.000 0.824 30 E CB 0.392 30.113 29.700 0.037 0.000 0.793 30 E HN 0.415 nan 8.360 nan 0.000 0.459 31 K N -0.036 120.382 120.400 0.029 0.000 2.395 31 K HA 0.529 4.852 4.320 0.005 0.000 0.247 31 K C -1.769 174.881 176.600 0.083 0.000 0.973 31 K CA -0.711 55.608 56.287 0.054 0.000 0.828 31 K CB 2.090 34.623 32.500 0.054 0.000 1.272 31 K HN 0.038 nan 8.250 nan 0.000 0.439 32 A N 2.081 124.983 122.820 0.136 0.000 2.341 32 A HA 0.498 4.821 4.320 0.005 0.000 0.326 32 A C 0.577 178.367 177.584 0.343 0.000 1.402 32 A CA -0.027 52.132 52.037 0.202 0.000 0.957 32 A CB 0.350 19.467 19.000 0.194 0.000 1.151 32 A HN 0.839 nan 8.150 nan 0.000 0.533 33 G N 1.371 110.343 108.800 0.286 0.000 2.447 33 G HA2 0.308 4.271 3.960 0.005 0.000 0.211 33 G HA3 0.308 4.271 3.960 0.005 0.000 0.211 33 G C 0.689 175.784 174.900 0.325 0.000 1.184 33 G CA 1.024 46.281 45.100 0.263 0.000 0.813 33 G HN 1.170 nan 8.290 nan 0.000 0.540 34 S N -1.474 114.402 115.700 0.293 0.000 2.627 34 S HA 0.739 5.212 4.470 0.005 0.000 0.283 34 S C -1.412 173.400 174.600 0.353 0.000 1.127 34 S CA -0.753 57.580 58.200 0.221 0.000 0.863 34 S CB 2.629 65.572 63.200 -0.428 0.000 1.121 34 S HN 0.279 nan 8.310 nan 0.000 0.479 35 V N 1.526 121.685 119.914 0.408 0.000 2.760 35 V HA 0.639 4.762 4.120 0.005 0.000 0.309 35 V C -1.380 175.038 176.094 0.540 0.000 1.077 35 V CA -0.626 61.817 62.300 0.240 0.000 0.910 35 V CB 1.624 33.209 31.823 -0.397 0.000 1.008 35 V HN 0.893 nan 8.190 nan 0.000 0.424 36 L N 5.819 127.257 121.223 0.358 0.000 2.325 36 L HA 0.730 5.073 4.340 0.005 0.000 0.281 36 L C -0.696 176.196 176.870 0.036 0.000 1.004 36 L CA -0.123 54.871 54.840 0.257 0.000 0.823 36 L CB 1.873 44.058 42.059 0.209 0.000 1.236 36 L HN 0.450 nan 8.230 nan 0.000 0.415 37 V N 6.034 126.002 119.914 0.089 0.000 2.311 37 V HA 0.293 4.416 4.120 0.005 0.000 0.275 37 V C 0.846 176.972 176.094 0.054 0.000 1.022 37 V CA -0.213 62.097 62.300 0.017 0.000 0.830 37 V CB 0.900 32.817 31.823 0.157 0.000 1.012 37 V HN 0.927 nan 8.190 nan 0.000 0.452 38 Q N 3.079 122.887 119.800 0.013 0.000 2.212 38 Q HA 0.355 4.699 4.340 0.005 0.000 0.199 38 Q C 0.677 176.728 176.000 0.085 0.000 0.950 38 Q CA 1.032 56.858 55.803 0.038 0.000 0.863 38 Q CB 0.605 29.352 28.738 0.015 0.000 0.944 38 Q HN 0.911 nan 8.270 nan 0.000 0.465 39 A N -1.205 121.702 122.820 0.144 0.000 2.540 39 A HA 0.693 5.016 4.320 0.005 0.000 0.297 39 A C -0.446 177.346 177.584 0.347 0.000 1.056 39 A CA -0.118 52.033 52.037 0.191 0.000 0.700 39 A CB 1.512 20.603 19.000 0.152 0.000 1.280 39 A HN 0.255 nan 8.150 nan 0.000 0.398 40 G N 0.836 109.802 108.800 0.277 0.000 2.696 40 G HA2 0.774 4.738 3.960 0.005 0.000 0.151 40 G HA3 0.774 4.738 3.960 0.005 0.000 0.151 40 G C -3.188 171.784 174.900 0.120 0.000 1.197 40 G CA -0.224 45.056 45.100 0.300 0.000 1.053 40 G HN 0.678 nan 8.290 nan 0.000 0.546 41 P HA 0.361 nan 4.420 nan 0.000 0.274 41 P C -1.462 175.918 177.300 0.134 0.000 1.246 41 P CA -0.101 63.117 63.100 0.197 0.000 0.795 41 P CB 1.316 33.097 31.700 0.135 0.000 1.006 42 W N 0.042 121.399 121.300 0.095 0.000 2.706 42 W HA 0.520 5.184 4.660 0.006 0.000 0.346 42 W C -0.719 175.875 176.519 0.125 0.000 1.071 42 W CA -0.460 56.938 57.345 0.088 0.000 1.206 42 W CB 1.780 31.265 29.460 0.042 0.000 1.413 42 W HN 0.044 nan 8.180 nan 0.000 0.542 43 V N 2.913 122.997 119.914 0.283 0.000 2.487 43 V HA 0.889 5.013 4.120 0.005 0.000 0.298 43 V C -0.150 176.004 176.094 0.100 0.000 1.028 43 V CA -0.461 61.903 62.300 0.107 0.000 0.860 43 V CB 0.923 32.712 31.823 -0.056 0.000 0.991 43 V HN 0.605 nan 8.190 nan 0.000 0.427 44 G N 4.999 113.847 108.800 0.081 0.000 2.441 44 G HA2 0.679 4.642 3.960 0.005 0.000 0.334 44 G HA3 0.679 4.642 3.960 0.005 0.000 0.334 44 G C -1.875 172.902 174.900 -0.205 0.000 1.161 44 G CA -0.472 44.739 45.100 0.184 0.000 0.935 44 G HN 0.657 nan 8.290 nan 0.000 0.488 45 Y N -0.769 119.643 120.300 0.188 0.000 2.512 45 Y HA 0.348 4.901 4.550 0.005 0.000 0.348 45 Y C 1.166 177.154 175.900 0.147 0.000 0.990 45 Y CA -0.924 57.197 58.100 0.036 0.000 1.033 45 Y CB 2.568 41.045 38.460 0.027 0.000 1.259 45 Y HN 0.594 nan 8.280 nan 0.000 0.461 46 E N 1.119 121.449 120.200 0.216 0.000 2.268 46 E HA -0.088 4.266 4.350 0.005 0.000 0.195 46 E C -0.533 176.201 176.600 0.222 0.000 0.995 46 E CA 1.066 57.651 56.400 0.309 0.000 0.836 46 E CB 0.448 30.287 29.700 0.232 0.000 0.763 46 E HN 0.783 nan 8.360 nan 0.000 0.491 47 Q N -0.830 119.076 119.800 0.177 0.000 2.458 47 Q HA 0.592 4.935 4.340 0.005 0.000 0.282 47 Q C -0.865 175.187 176.000 0.086 0.000 1.106 47 Q CA -0.751 55.119 55.803 0.111 0.000 0.814 47 Q CB 1.990 30.769 28.738 0.068 0.000 1.425 47 Q HN 0.104 nan 8.270 nan 0.000 0.437 48 A N 0.918 123.769 122.820 0.051 0.000 2.448 48 A HA 0.129 4.452 4.320 0.005 0.000 0.239 48 A C 0.018 177.591 177.584 -0.019 0.000 1.080 48 A CA 0.577 52.629 52.037 0.026 0.000 0.779 48 A CB -0.355 18.657 19.000 0.019 0.000 1.026 48 A HN 1.014 nan 8.150 nan 0.000 0.499 49 N N -1.915 116.764 118.700 -0.035 0.000 2.741 49 N HA -0.190 4.554 4.740 0.005 0.000 0.250 49 N C -0.119 175.285 175.510 -0.177 0.000 1.115 49 N CA 0.708 53.712 53.050 -0.077 0.000 0.724 49 N CB -2.042 36.410 38.487 -0.059 0.000 1.090 49 N HN 1.090 nan 8.380 nan 0.000 0.558 50 C N -0.752 118.388 119.300 -0.268 0.000 4.209 50 C HA -0.211 4.252 4.460 0.005 0.000 0.305 50 C C 0.506 175.013 174.990 -0.805 0.000 1.339 50 C CA 1.336 59.882 59.018 -0.786 0.000 2.062 50 C CB -2.185 25.078 27.740 -0.795 0.000 1.307 50 C HN 0.573 nan 8.230 nan 0.000 0.706 51 K N 0.211 120.402 120.400 -0.349 0.000 2.482 51 K HA 0.797 5.120 4.320 0.005 0.000 0.257 51 K C 0.350 176.978 176.600 0.047 0.000 0.969 51 K CA 0.052 56.263 56.287 -0.128 0.000 0.842 51 K CB 1.989 34.439 32.500 -0.084 0.000 1.359 51 K HN 1.572 nan 8.250 nan 0.000 0.441 52 G N 0.851 109.694 108.800 0.070 0.000 2.512 52 G HA2 -0.216 3.747 3.960 0.005 0.000 0.210 52 G HA3 -0.216 3.747 3.960 0.005 0.000 0.210 52 G C -1.199 173.735 174.900 0.058 0.000 1.295 52 G CA -0.301 44.840 45.100 0.069 0.000 0.934 52 G HN 0.857 nan 8.290 nan 0.000 0.554 53 E N 0.666 120.842 120.200 -0.040 0.000 2.376 53 E HA 0.351 4.704 4.350 0.005 0.000 0.266 53 E C 0.491 176.732 176.600 -0.598 0.000 1.009 53 E CA 0.267 56.527 56.400 -0.233 0.000 0.902 53 E CB 0.192 29.769 29.700 -0.206 0.000 0.972 53 E HN 0.425 nan 8.360 nan 0.000 0.439 54 Q N 2.759 122.232 119.800 -0.544 0.000 2.230 54 Q HA 0.424 4.767 4.340 0.005 0.000 0.253 54 Q C -1.220 174.332 176.000 -0.745 0.000 0.919 54 Q CA -0.474 54.924 55.803 -0.675 0.000 0.908 54 Q CB 1.241 29.769 28.738 -0.351 0.000 1.245 54 Q HN 0.369 nan 8.270 nan 0.000 0.437 55 F N 0.303 120.104 119.950 -0.249 0.000 2.579 55 F HA 0.335 4.865 4.527 0.005 0.000 0.325 55 F C -0.540 174.986 175.800 -0.456 0.000 1.162 55 F CA -1.053 56.757 58.000 -0.317 0.000 0.946 55 F CB 0.989 39.785 39.000 -0.341 0.000 1.211 55 F HN 0.156 nan 8.300 nan 0.000 0.447 56 V N 3.970 123.751 119.914 -0.220 0.000 2.498 56 V HA 0.316 4.439 4.120 0.005 0.000 0.279 56 V C -0.525 175.402 176.094 -0.279 0.000 1.048 56 V CA -0.407 61.797 62.300 -0.159 0.000 0.967 56 V CB 0.819 32.604 31.823 -0.064 0.000 0.988 56 V HN 0.485 nan 8.190 nan 0.000 0.473 57 F N 3.146 123.102 119.950 0.010 0.000 2.449 57 F HA 0.529 5.059 4.527 0.005 0.000 0.342 57 F C 0.527 176.411 175.800 0.140 0.000 1.127 57 F CA -0.482 57.480 58.000 -0.064 0.000 0.975 57 F CB 1.441 40.291 39.000 -0.249 0.000 1.146 57 F HN 0.470 nan 8.300 nan 0.000 0.444 58 E N 1.222 121.690 120.200 0.446 0.000 2.243 58 E HA 0.272 4.626 4.350 0.005 0.000 0.260 58 E C -0.781 176.047 176.600 0.379 0.000 0.985 58 E CA -1.407 55.200 56.400 0.346 0.000 0.858 58 E CB 1.466 31.307 29.700 0.235 0.000 1.210 58 E HN 0.365 nan 8.360 nan 0.000 0.411 59 K N 0.835 121.384 120.400 0.248 0.000 2.405 59 K HA 0.146 4.470 4.320 0.005 0.000 0.276 59 K C -0.239 176.458 176.600 0.162 0.000 1.099 59 K CA 0.679 57.081 56.287 0.192 0.000 1.120 59 K CB -0.358 32.216 32.500 0.125 0.000 0.877 59 K HN 0.652 nan 8.250 nan 0.000 0.472 60 G N 3.246 112.149 108.800 0.173 0.000 2.344 60 G HA2 0.058 4.021 3.960 0.005 0.000 0.282 60 G HA3 0.058 4.021 3.960 0.005 0.000 0.282 60 G C -1.684 173.268 174.900 0.086 0.000 1.281 60 G CA -0.882 44.256 45.100 0.063 0.000 0.877 60 G HN 0.516 nan 8.290 nan 0.000 0.494 61 E N -0.465 119.711 120.200 -0.039 0.000 2.187 61 E HA 0.548 4.901 4.350 0.005 0.000 0.268 61 E C -1.747 174.896 176.600 0.071 0.000 0.896 61 E CA -0.541 55.952 56.400 0.155 0.000 0.766 61 E CB 2.272 32.051 29.700 0.132 0.000 1.142 61 E HN 0.385 nan 8.360 nan 0.000 0.408 62 Y N 2.503 123.111 120.300 0.513 0.000 2.805 62 Y HA 0.230 4.783 4.550 0.005 0.000 0.339 62 Y C -2.005 174.030 175.900 0.224 0.000 1.012 62 Y CA -2.249 56.098 58.100 0.413 0.000 1.262 62 Y CB 1.073 39.887 38.460 0.590 0.000 1.100 62 Y HN 0.509 nan 8.280 nan 0.000 0.559 63 P HA -0.101 nan 4.420 nan 0.000 0.216 63 P C 0.005 177.168 177.300 -0.228 0.000 1.150 63 P CA 1.524 64.430 63.100 -0.324 0.000 0.837 63 P CB 0.466 32.068 31.700 -0.163 0.000 0.786 64 R N -2.173 118.230 120.500 -0.162 0.000 2.867 64 R HA 0.211 4.554 4.340 0.005 0.000 0.268 64 R C 1.206 177.126 176.300 -0.633 0.000 1.014 64 R CA -0.833 55.090 56.100 -0.295 0.000 0.946 64 R CB 0.715 30.773 30.300 -0.404 0.000 1.208 64 R HN 0.066 nan 8.270 nan 0.000 0.477 65 W N 1.172 122.004 121.300 -0.779 0.000 2.342 65 W HA -0.185 4.479 4.660 0.005 0.000 0.297 65 W C 0.485 176.244 176.519 -1.266 0.000 1.213 65 W CA 2.045 58.471 57.345 -1.532 0.000 1.251 65 W CB -0.682 28.301 29.460 -0.795 0.000 1.136 65 W HN 0.727 nan 8.180 nan 0.000 0.526 66 D N 1.393 120.681 120.400 -1.853 0.000 2.403 66 D HA -0.177 4.466 4.640 0.005 0.000 0.227 66 D C 1.904 177.802 176.300 -0.670 0.000 0.995 66 D CA 1.541 54.699 54.000 -1.402 0.000 0.928 66 D CB -0.476 39.438 40.800 -1.477 0.000 0.887 66 D HN 0.184 nan 8.370 nan 0.000 0.529 67 S N -0.649 114.758 115.700 -0.489 0.000 2.527 67 S HA -0.025 4.448 4.470 0.005 0.000 0.222 67 S C 1.082 175.826 174.600 0.240 0.000 0.985 67 S CA -0.092 58.087 58.200 -0.034 0.000 0.921 67 S CB -0.853 62.452 63.200 0.175 0.000 0.772 67 S HN 0.760 nan 8.310 nan 0.000 0.529 68 W N 1.714 123.003 121.300 -0.017 0.000 2.702 68 W HA 0.488 5.152 4.660 0.005 0.000 0.369 68 W C -0.126 176.269 176.519 -0.208 0.000 0.987 68 W CA -0.167 57.075 57.345 -0.171 0.000 1.702 68 W CB -0.600 28.635 29.460 -0.375 0.000 1.138 68 W HN 0.138 nan 8.180 nan 0.000 0.552 69 T N -2.102 112.364 114.554 -0.146 0.000 2.932 69 T HA 0.543 4.896 4.350 0.005 0.000 0.289 69 T C 0.590 175.316 174.700 0.042 0.000 1.039 69 T CA -0.053 62.058 62.100 0.019 0.000 1.024 69 T CB 1.557 70.471 68.868 0.076 0.000 1.090 69 T HN 0.210 nan 8.240 nan 0.000 0.496 70 S N 0.990 116.786 115.700 0.160 0.000 4.278 70 S HA -0.260 4.213 4.470 0.005 0.000 0.306 70 S C 0.976 175.697 174.600 0.200 0.000 1.756 70 S CA 1.976 60.281 58.200 0.174 0.000 1.516 70 S CB -0.320 62.991 63.200 0.185 0.000 0.397 70 S HN 1.183 nan 8.310 nan 0.000 0.253 71 R N -2.621 118.017 120.500 0.230 0.000 1.733 71 R HA 0.014 4.358 4.340 0.005 0.000 0.323 71 R C 0.011 176.386 176.300 0.124 0.000 0.198 71 R CA 0.853 57.050 56.100 0.162 0.000 1.456 71 R CB -1.589 28.808 30.300 0.161 0.000 1.723 71 R HN 1.045 nan 8.270 nan 0.000 0.187 72 T N 0.438 115.095 114.554 0.170 0.000 3.071 72 T HA 0.345 4.698 4.350 0.005 0.000 0.311 72 T C -0.115 174.640 174.700 0.092 0.000 1.042 72 T CA -0.293 61.881 62.100 0.123 0.000 1.028 72 T CB 1.308 70.312 68.868 0.228 0.000 1.068 72 T HN 0.181 nan 8.240 nan 0.000 0.451 73 D N 1.543 121.880 120.400 -0.104 0.000 2.349 73 D HA 0.081 4.724 4.640 0.005 0.000 0.215 73 D C 0.236 176.597 176.300 0.101 0.000 1.016 73 D CA 0.105 54.014 54.000 -0.151 0.000 0.870 73 D CB 0.451 40.856 40.800 -0.657 0.000 0.917 73 D HN 0.292 nan 8.370 nan 0.000 0.524 74 S N -0.022 115.768 115.700 0.150 0.000 2.610 74 S HA 0.509 4.982 4.470 0.005 0.000 0.273 74 S C -0.556 174.244 174.600 0.334 0.000 1.274 74 S CA -0.629 57.694 58.200 0.205 0.000 1.023 74 S CB 1.441 64.724 63.200 0.138 0.000 0.962 74 S HN 0.334 nan 8.310 nan 0.000 0.523 75 L N 2.408 123.799 121.223 0.279 0.000 2.491 75 L HA 0.489 4.832 4.340 0.005 0.000 0.267 75 L C 0.055 177.033 176.870 0.179 0.000 0.971 75 L CA 0.296 55.311 54.840 0.291 0.000 0.857 75 L CB 1.601 43.758 42.059 0.164 0.000 1.226 75 L HN 0.593 nan 8.230 nan 0.000 0.408 76 S N 0.807 116.624 115.700 0.195 0.000 2.520 76 S HA 0.297 4.770 4.470 0.005 0.000 0.219 76 S C 0.195 174.866 174.600 0.119 0.000 1.028 76 S CA 0.351 58.627 58.200 0.126 0.000 0.921 76 S CB 0.249 63.514 63.200 0.109 0.000 0.844 76 S HN 0.760 nan 8.310 nan 0.000 0.495 77 S N 0.425 116.235 115.700 0.184 0.000 2.579 77 S HA 0.829 5.302 4.470 0.005 0.000 0.272 77 S C -1.223 173.551 174.600 0.290 0.000 1.141 77 S CA -0.856 57.459 58.200 0.192 0.000 0.843 77 S CB 1.730 65.019 63.200 0.150 0.000 1.122 77 S HN 0.155 nan 8.310 nan 0.000 0.468 78 L N 0.773 122.163 121.223 0.278 0.000 2.415 78 L HA 0.794 5.137 4.340 0.005 0.000 0.256 78 L C -0.673 176.427 176.870 0.383 0.000 1.010 78 L CA -0.730 54.330 54.840 0.367 0.000 0.826 78 L CB 2.565 44.815 42.059 0.318 0.000 1.405 78 L HN 0.972 nan 8.230 nan 0.000 0.410 79 R N 1.963 122.685 120.500 0.371 0.000 2.561 79 R HA 0.538 4.881 4.340 0.005 0.000 0.266 79 R C -2.966 173.161 176.300 -0.287 0.000 1.091 79 R CA -1.131 55.018 56.100 0.082 0.000 0.927 79 R CB 2.575 32.968 30.300 0.155 0.000 1.240 79 R HN 0.152 nan 8.270 nan 0.000 0.449 80 P HA 0.091 nan 4.420 nan 0.000 0.288 80 P C -0.383 176.581 177.300 -0.560 0.000 1.291 80 P CA -0.448 61.942 63.100 -1.183 0.000 0.766 80 P CB 0.233 31.347 31.700 -0.977 0.000 1.242 81 I N -2.345 117.935 120.570 -0.483 0.000 3.398 81 I HA -0.169 4.004 4.170 0.005 0.000 0.341 81 I C 0.673 176.708 176.117 -0.136 0.000 1.242 81 I CA 0.178 61.343 61.300 -0.225 0.000 1.442 81 I CB -0.705 37.205 38.000 -0.150 0.000 1.342 81 I HN 0.183 nan 8.210 nan 0.000 0.488 88 H N 2.639 121.775 119.070 0.110 0.000 3.107 88 H HA 0.197 4.755 4.556 0.003 0.000 0.301 88 H C 0.071 175.590 175.328 0.318 0.000 0.981 88 H CA 0.489 56.663 56.048 0.209 0.000 1.443 88 H CB 0.770 30.614 29.762 0.136 0.000 1.479 88 H HN 0.194 nan 8.280 nan 0.000 0.564 89 K N 3.960 124.600 120.400 0.400 0.000 2.498 89 K HA 0.502 4.825 4.320 0.005 0.000 0.254 89 K C -1.681 174.931 176.600 0.021 0.000 0.933 89 K CA -0.776 55.640 56.287 0.215 0.000 0.806 89 K CB 2.444 35.001 32.500 0.095 0.000 1.301 89 K HN 0.578 nan 8.250 nan 0.000 0.432 90 I N 4.822 125.221 120.570 -0.284 0.000 2.686 90 I HA 0.482 4.655 4.170 0.005 0.000 0.295 90 I C -1.633 174.253 176.117 -0.384 0.000 1.114 90 I CA -1.012 59.984 61.300 -0.507 0.000 1.038 90 I CB 1.667 38.936 38.000 -1.220 0.000 1.238 90 I HN 0.624 nan 8.210 nan 0.000 0.420 91 I N 7.346 127.734 120.570 -0.303 0.000 2.466 91 I HA 0.383 4.557 4.170 0.005 0.000 0.289 91 I C -1.282 174.626 176.117 -0.347 0.000 1.026 91 I CA -0.690 60.401 61.300 -0.348 0.000 1.078 91 I CB 1.891 39.684 38.000 -0.346 0.000 1.249 91 I HN 0.321 nan 8.210 nan 0.000 0.429 92 L N 6.566 127.549 121.223 -0.400 0.000 2.317 92 L HA 0.506 4.849 4.340 0.005 0.000 0.281 92 L C -0.941 175.750 176.870 -0.297 0.000 1.024 92 L CA -0.295 54.405 54.840 -0.232 0.000 0.810 92 L CB 0.973 42.923 42.059 -0.182 0.000 1.240 92 L HN 0.339 nan 8.230 nan 0.000 0.427 93 Y N 0.145 120.495 120.300 0.084 0.000 2.509 93 Y HA 0.266 4.819 4.550 0.005 0.000 0.341 93 Y C 1.135 177.091 175.900 0.092 0.000 1.038 93 Y CA -0.618 57.541 58.100 0.099 0.000 1.089 93 Y CB 1.778 40.343 38.460 0.175 0.000 1.241 93 Y HN 0.689 nan 8.280 nan 0.000 0.468 94 E N 1.279 121.621 120.200 0.235 0.000 2.028 94 E HA -0.114 4.239 4.350 0.005 0.000 0.191 94 E C -0.261 176.419 176.600 0.134 0.000 0.988 94 E CA 0.877 57.370 56.400 0.155 0.000 0.799 94 E CB 0.148 29.916 29.700 0.113 0.000 0.755 94 E HN 0.632 nan 8.360 nan 0.000 0.447 95 N N 0.680 119.450 118.700 0.117 0.000 2.477 95 N HA 0.293 5.036 4.740 0.005 0.000 0.284 95 N C -2.577 172.939 175.510 0.010 0.000 1.182 95 N CA -1.490 51.591 53.050 0.053 0.000 0.949 95 N CB 1.180 39.682 38.487 0.026 0.000 1.204 95 N HN -0.041 nan 8.380 nan 0.000 0.526 96 P HA 0.116 nan 4.420 nan 0.000 0.271 96 P C -0.436 176.703 177.300 -0.269 0.000 1.233 96 P CA 0.240 63.255 63.100 -0.141 0.000 0.789 96 P CB 0.238 31.864 31.700 -0.122 0.000 0.951 97 N N -0.295 118.101 118.700 -0.506 0.000 2.735 97 N HA -0.215 4.528 4.740 0.005 0.000 0.248 97 N C -0.749 174.327 175.510 -0.724 0.000 1.083 97 N CA 0.601 53.214 53.050 -0.729 0.000 0.703 97 N CB -2.020 36.252 38.487 -0.358 0.000 1.005 97 N HN 0.363 nan 8.380 nan 0.000 0.550 98 F N -3.511 116.242 119.950 -0.328 0.000 3.080 98 F HA -0.282 4.249 4.527 0.007 0.000 0.292 98 F C 0.971 176.370 175.800 -0.667 0.000 0.891 98 F CA 0.900 58.367 58.000 -0.888 0.000 1.086 98 F CB -2.897 35.551 39.000 -0.919 0.000 1.095 98 F HN 0.262 nan 8.300 nan 0.000 0.633 99 T N -1.877 112.577 114.554 -0.167 0.000 2.942 99 T HA 0.888 5.242 4.350 0.005 0.000 0.289 99 T C 0.544 175.312 174.700 0.114 0.000 1.044 99 T CA -0.199 61.896 62.100 -0.008 0.000 1.023 99 T CB 2.375 71.228 68.868 -0.025 0.000 1.123 99 T HN 1.837 nan 8.240 nan 0.000 0.512 100 G N 0.735 109.607 108.800 0.121 0.000 2.660 100 G HA2 -0.062 3.901 3.960 0.005 0.000 0.247 100 G HA3 -0.062 3.901 3.960 0.005 0.000 0.247 100 G C -0.522 174.470 174.900 0.155 0.000 1.328 100 G CA -0.380 44.792 45.100 0.121 0.000 0.884 100 G HN 0.985 nan 8.290 nan 0.000 0.531 101 K N 0.513 120.973 120.400 0.100 0.000 2.414 101 K HA 0.416 4.739 4.320 0.005 0.000 0.272 101 K C 0.678 177.306 176.600 0.047 0.000 0.993 101 K CA 0.824 57.148 56.287 0.061 0.000 0.964 101 K CB 0.146 32.663 32.500 0.029 0.000 0.925 101 K HN 0.861 nan 8.250 nan 0.000 0.487 102 K N 2.955 123.333 120.400 -0.036 0.000 2.466 102 K HA 0.490 4.813 4.320 0.005 0.000 0.260 102 K C -1.336 175.142 176.600 -0.204 0.000 1.011 102 K CA -1.114 55.060 56.287 -0.189 0.000 0.871 102 K CB 1.607 33.887 32.500 -0.366 0.000 1.404 102 K HN 0.584 nan 8.250 nan 0.000 0.450 103 M N 1.574 120.998 119.600 -0.293 0.000 2.271 103 M HA 0.291 4.775 4.480 0.005 0.000 0.285 103 M C -1.817 174.313 176.300 -0.283 0.000 1.059 103 M CA -0.281 54.867 55.300 -0.253 0.000 0.940 103 M CB 2.332 34.751 32.600 -0.302 0.000 1.636 103 M HN 0.749 nan 8.290 nan 0.000 0.460 104 E N 5.094 125.175 120.200 -0.198 0.000 2.191 104 E HA 0.651 5.004 4.350 0.005 0.000 0.278 104 E C -0.982 175.543 176.600 -0.124 0.000 0.972 104 E CA -0.567 55.727 56.400 -0.177 0.000 0.804 104 E CB 2.493 32.125 29.700 -0.113 0.000 1.110 104 E HN 0.625 nan 8.360 nan 0.000 0.394 105 I N 0.840 121.324 120.570 -0.143 0.000 3.445 105 I HA 0.111 4.285 4.170 0.005 0.000 0.303 105 I C 0.968 177.122 176.117 0.061 0.000 1.129 105 I CA -0.902 60.365 61.300 -0.054 0.000 0.989 105 I CB 1.260 39.180 38.000 -0.133 0.000 1.314 105 I HN 0.426 nan 8.210 nan 0.000 0.488 106 D N 1.027 121.612 120.400 0.308 0.000 3.691 106 D HA -0.249 4.394 4.640 0.005 0.000 0.228 106 D C 0.446 176.809 176.300 0.106 0.000 1.236 106 D CA 1.910 55.987 54.000 0.129 0.000 0.888 106 D CB -0.527 40.283 40.800 0.017 0.000 0.969 106 D HN 0.516 nan 8.370 nan 0.000 0.560 107 D N 0.971 121.457 120.400 0.144 0.000 2.351 107 D HA -0.024 4.619 4.640 0.005 0.000 0.232 107 D C -0.589 175.828 176.300 0.195 0.000 1.275 107 D CA 0.749 54.826 54.000 0.130 0.000 0.882 107 D CB 0.262 41.140 40.800 0.131 0.000 1.221 107 D HN 0.072 nan 8.370 nan 0.000 0.485 108 D N -0.716 119.776 120.400 0.153 0.000 2.362 108 D HA 0.421 5.064 4.640 0.005 0.000 0.247 108 D C -0.899 175.516 176.300 0.193 0.000 1.050 108 D CA -0.532 53.602 54.000 0.223 0.000 0.839 108 D CB 1.749 42.660 40.800 0.185 0.000 1.283 108 D HN -0.101 nan 8.370 nan 0.000 0.477 109 V N 4.267 124.330 119.914 0.248 0.000 2.326 109 V HA 0.261 4.384 4.120 0.005 0.000 0.281 109 V C -1.824 174.346 176.094 0.127 0.000 1.015 109 V CA -1.241 61.132 62.300 0.121 0.000 0.823 109 V CB 1.587 33.463 31.823 0.088 0.000 1.009 109 V HN 0.509 nan 8.190 nan 0.000 0.436 110 P HA 0.043 nan 4.420 nan 0.000 0.231 110 P C 0.389 177.540 177.300 -0.248 0.000 1.168 110 P CA 0.699 63.565 63.100 -0.390 0.000 0.779 110 P CB 0.497 31.980 31.700 -0.362 0.000 0.844 111 S N -1.263 114.414 115.700 -0.039 0.000 2.720 111 S HA 0.357 4.830 4.470 0.005 0.000 0.278 111 S C 0.123 174.900 174.600 0.294 0.000 1.172 111 S CA -0.556 57.674 58.200 0.049 0.000 1.019 111 S CB -0.048 63.173 63.200 0.035 0.000 1.049 111 S HN -0.282 nan 8.310 nan 0.000 0.483 112 F N 3.213 123.213 119.950 0.083 0.000 2.146 112 F HA 0.056 4.587 4.527 0.006 0.000 0.298 112 F C 2.347 178.294 175.800 0.246 0.000 1.096 112 F CA 1.344 59.439 58.000 0.158 0.000 1.275 112 F CB -1.041 38.067 39.000 0.179 0.000 1.008 112 F HN 0.784 nan 8.300 nan 0.000 0.480 113 H N -0.628 118.599 119.070 0.261 0.000 2.387 113 H HA 0.013 4.572 4.556 0.005 0.000 0.299 113 H C 1.431 176.838 175.328 0.131 0.000 1.099 113 H CA 0.368 56.511 56.048 0.158 0.000 1.315 113 H CB -0.070 29.758 29.762 0.110 0.000 1.380 113 H HN 0.169 nan 8.280 nan 0.000 0.513 117 G N 1.645 110.491 108.800 0.077 0.000 2.851 117 G HA2 -0.075 3.888 3.960 0.005 0.000 0.272 117 G HA3 -0.075 3.888 3.960 0.005 0.000 0.272 117 G C 0.017 174.912 174.900 -0.009 0.000 1.100 117 G CA 0.339 45.442 45.100 0.005 0.000 1.197 117 G HN 0.330 nan 8.290 nan 0.000 0.561 118 Q N -1.259 118.491 119.800 -0.084 0.000 1.345 118 Q HA 0.060 4.404 4.340 0.005 0.000 0.131 118 Q C 0.461 176.455 176.000 -0.010 0.000 0.763 118 Q CA 0.186 55.838 55.803 -0.251 0.000 0.628 118 Q CB 0.109 28.638 28.738 -0.349 0.000 1.136 118 Q HN 0.701 nan 8.270 nan 0.000 0.323 119 E N 0.538 120.783 120.200 0.075 0.000 2.254 119 E HA 0.420 4.773 4.350 0.005 0.000 0.258 119 E C -0.124 176.581 176.600 0.174 0.000 1.033 119 E CA -0.747 55.717 56.400 0.106 0.000 0.893 119 E CB 0.932 30.676 29.700 0.074 0.000 1.204 119 E HN 0.189 nan 8.360 nan 0.000 0.425 120 K N -0.857 119.634 120.400 0.151 0.000 2.132 120 K HA 0.441 4.764 4.320 0.005 0.000 0.240 120 K C -0.424 176.290 176.600 0.190 0.000 1.036 120 K CA -0.698 55.692 56.287 0.171 0.000 0.888 120 K CB 0.400 32.979 32.500 0.131 0.000 1.071 120 K HN 0.151 nan 8.250 nan 0.000 0.502 121 V N 1.390 121.432 119.914 0.214 0.000 2.482 121 V HA 0.142 4.265 4.120 0.005 0.000 0.295 121 V C -0.409 175.842 176.094 0.262 0.000 1.026 121 V CA -0.613 61.831 62.300 0.239 0.000 0.856 121 V CB 1.480 33.469 31.823 0.276 0.000 1.001 121 V HN 0.972 nan 8.190 nan 0.000 0.424 122 S N 1.849 117.685 115.700 0.226 0.000 2.520 122 S HA 0.174 4.647 4.470 0.005 0.000 0.219 122 S C 0.588 175.313 174.600 0.208 0.000 1.028 122 S CA 0.245 58.546 58.200 0.168 0.000 0.921 122 S CB 0.578 63.820 63.200 0.071 0.000 0.844 122 S HN 0.875 nan 8.310 nan 0.000 0.495 123 S N 0.733 116.615 115.700 0.303 0.000 2.548 123 S HA 0.781 5.255 4.470 0.005 0.000 0.276 123 S C -1.025 173.910 174.600 0.559 0.000 1.129 123 S CA -0.699 57.718 58.200 0.362 0.000 0.931 123 S CB 1.959 65.164 63.200 0.009 0.000 1.068 123 S HN -0.040 nan 8.310 nan 0.000 0.480 124 V N 2.251 122.531 119.914 0.609 0.000 2.735 124 V HA 0.671 4.794 4.120 0.005 0.000 0.310 124 V C -0.273 176.110 176.094 0.482 0.000 1.061 124 V CA -0.779 61.757 62.300 0.393 0.000 0.913 124 V CB 2.030 33.820 31.823 -0.056 0.000 1.005 124 V HN 0.984 nan 8.190 nan 0.000 0.428 125 R N 2.686 123.322 120.500 0.226 0.000 2.422 125 R HA 0.620 4.964 4.340 0.005 0.000 0.307 125 R C -1.810 174.491 176.300 0.002 0.000 1.004 125 R CA -0.320 55.812 56.100 0.054 0.000 0.882 125 R CB 1.708 31.937 30.300 -0.118 0.000 1.164 125 R HN 0.576 nan 8.270 nan 0.000 0.489 126 V N 5.767 125.725 119.914 0.073 0.000 2.348 126 V HA 0.130 4.253 4.120 0.005 0.000 0.270 126 V C 0.984 177.112 176.094 0.056 0.000 1.037 126 V CA -0.239 62.086 62.300 0.040 0.000 0.872 126 V CB 1.372 33.284 31.823 0.148 0.000 1.002 126 V HN 0.844 nan 8.190 nan 0.000 0.464 127 Q N 2.191 122.010 119.800 0.032 0.000 2.212 127 Q HA 0.114 4.457 4.340 0.005 0.000 0.199 127 Q C 0.824 176.856 176.000 0.053 0.000 0.950 127 Q CA 0.752 56.573 55.803 0.030 0.000 0.863 127 Q CB 0.638 29.384 28.738 0.014 0.000 0.944 127 Q HN 0.705 nan 8.270 nan 0.000 0.465 128 S N -1.575 114.190 115.700 0.109 0.000 2.543 128 S HA 0.561 5.034 4.470 0.005 0.000 0.274 128 S C -0.852 173.843 174.600 0.158 0.000 1.149 128 S CA 0.020 58.256 58.200 0.060 0.000 0.866 128 S CB 1.483 64.658 63.200 -0.042 0.000 1.111 128 S HN 0.536 nan 8.310 nan 0.000 0.457 129 G N 2.126 110.931 108.800 0.009 0.000 2.781 129 G HA2 -0.025 3.938 3.960 0.005 0.000 0.683 129 G HA3 -0.025 3.938 3.960 0.005 0.000 0.683 129 G C -0.597 174.395 174.900 0.154 0.000 1.390 129 G CA -0.286 44.825 45.100 0.018 0.000 0.850 129 G HN 1.188 nan 8.290 nan 0.000 0.557 130 T N 0.689 115.246 114.554 0.004 0.000 2.797 130 T HA 0.669 5.022 4.350 0.005 0.000 0.279 130 T C -0.653 174.007 174.700 -0.067 0.000 0.991 130 T CA -0.030 62.117 62.100 0.078 0.000 0.979 130 T CB 1.180 70.067 68.868 0.031 0.000 0.943 130 T HN 0.609 nan 8.240 nan 0.000 0.444 131 W N 0.986 122.295 121.300 0.014 0.000 2.902 131 W HA 0.711 5.373 4.660 0.004 0.000 0.346 131 W C -1.169 175.312 176.519 -0.064 0.000 1.139 131 W CA -0.939 56.402 57.345 -0.007 0.000 1.139 131 W CB 1.220 30.680 29.460 -0.001 0.000 1.439 131 W HN 0.320 nan 8.180 nan 0.000 0.558 132 V N 1.916 121.921 119.914 0.152 0.000 2.482 132 V HA 0.753 4.876 4.120 0.005 0.000 0.295 132 V C 0.140 176.123 176.094 -0.185 0.000 1.026 132 V CA -0.850 61.380 62.300 -0.117 0.000 0.856 132 V CB 0.989 32.679 31.823 -0.221 0.000 1.001 132 V HN 0.696 nan 8.190 nan 0.000 0.424 133 G N 3.066 111.715 108.800 -0.251 0.000 2.389 133 G HA2 0.675 4.638 3.960 0.005 0.000 0.317 133 G HA3 0.675 4.638 3.960 0.005 0.000 0.317 133 G C -1.577 173.056 174.900 -0.445 0.000 1.137 133 G CA -0.313 44.708 45.100 -0.131 0.000 0.870 133 G HN 0.477 nan 8.290 nan 0.000 0.496 134 Y N -0.611 119.627 120.300 -0.103 0.000 2.536 134 Y HA 0.352 4.905 4.550 0.005 0.000 0.347 134 Y C 1.413 177.175 175.900 -0.229 0.000 1.000 134 Y CA -0.853 57.101 58.100 -0.244 0.000 1.051 134 Y CB 2.303 40.714 38.460 -0.082 0.000 1.259 134 Y HN 0.618 nan 8.280 nan 0.000 0.468 135 Q N 0.779 120.467 119.800 -0.187 0.000 2.030 135 Q HA -0.141 4.202 4.340 0.005 0.000 0.204 135 Q C -0.541 175.300 176.000 -0.264 0.000 0.986 135 Q CA 1.755 57.406 55.803 -0.253 0.000 0.843 135 Q CB 0.040 28.439 28.738 -0.565 0.000 0.904 135 Q HN 0.661 nan 8.270 nan 0.000 0.420 136 Y N -0.540 119.759 120.300 -0.002 0.000 2.519 136 Y HA 0.404 4.957 4.550 0.005 0.000 0.324 136 Y C -1.982 173.829 175.900 -0.149 0.000 1.214 136 Y CA -3.309 54.749 58.100 -0.070 0.000 1.260 136 Y CB -0.015 38.414 38.460 -0.051 0.000 1.311 136 Y HN 0.110 nan 8.280 nan 0.000 0.505 137 P HA 0.150 nan 4.420 nan 0.000 0.274 137 P C 0.257 177.413 177.300 -0.239 0.000 1.260 137 P CA 0.677 63.669 63.100 -0.179 0.000 0.793 137 P CB 0.407 32.003 31.700 -0.174 0.000 1.048 138 G N -0.247 108.298 108.800 -0.425 0.000 2.296 138 G HA2 -0.308 3.655 3.960 0.005 0.000 0.282 138 G HA3 -0.308 3.655 3.960 0.005 0.000 0.282 138 G C -0.313 174.278 174.900 -0.515 0.000 1.014 138 G CA 0.384 45.162 45.100 -0.538 0.000 0.812 138 G HN 0.482 nan 8.290 nan 0.000 0.508 139 Y N -3.111 116.973 120.300 -0.359 0.000 3.477 139 Y HA -0.212 4.341 4.550 0.005 0.000 0.216 139 Y C 1.142 176.688 175.900 -0.589 0.000 1.296 139 Y CA 0.719 58.301 58.100 -0.863 0.000 1.535 139 Y CB -2.028 35.843 38.460 -0.983 0.000 1.482 139 Y HN 0.629 nan 8.280 nan 0.000 0.597 140 R N -0.007 120.444 120.500 -0.083 0.000 2.856 140 R HA 0.806 5.149 4.340 0.005 0.000 0.258 140 R C 1.132 177.554 176.300 0.203 0.000 1.066 140 R CA -0.267 55.887 56.100 0.090 0.000 1.045 140 R CB 1.319 31.695 30.300 0.128 0.000 1.178 140 R HN 0.570 nan 8.270 nan 0.000 0.499 141 G N 0.261 109.206 108.800 0.241 0.000 2.593 141 G HA2 -0.259 3.704 3.960 0.005 0.000 0.237 141 G HA3 -0.259 3.704 3.960 0.005 0.000 0.237 141 G C -0.545 174.356 174.900 0.002 0.000 1.312 141 G CA -0.610 44.557 45.100 0.113 0.000 0.896 141 G HN 0.419 nan 8.290 nan 0.000 0.574 142 L N 1.022 122.151 121.223 -0.157 0.000 2.490 142 L HA 0.239 4.583 4.340 0.005 0.000 0.274 142 L C 1.204 177.702 176.870 -0.620 0.000 1.201 142 L CA 0.268 54.952 54.840 -0.261 0.000 0.869 142 L CB 0.325 42.280 42.059 -0.174 0.000 1.123 142 L HN 0.576 nan 8.230 nan 0.000 0.484 143 Q N 2.754 122.245 119.800 -0.516 0.000 2.222 143 Q HA 0.473 4.817 4.340 0.005 0.000 0.252 143 Q C -1.659 173.953 176.000 -0.647 0.000 0.926 143 Q CA -0.609 54.790 55.803 -0.673 0.000 0.899 143 Q CB 1.802 30.321 28.738 -0.364 0.000 1.250 143 Q HN 0.331 nan 8.270 nan 0.000 0.441 144 Y N 0.943 121.069 120.300 -0.289 0.000 2.331 144 Y HA 0.293 4.846 4.550 0.005 0.000 0.326 144 Y C -0.691 175.094 175.900 -0.192 0.000 1.020 144 Y CA -1.135 56.870 58.100 -0.158 0.000 1.136 144 Y CB 0.867 39.273 38.460 -0.090 0.000 1.157 144 Y HN 0.505 nan 8.280 nan 0.000 0.444 145 L N 4.937 126.178 121.223 0.030 0.000 2.380 145 L HA 0.538 4.882 4.340 0.005 0.000 0.273 145 L C -1.021 175.869 176.870 0.033 0.000 1.138 145 L CA -0.078 54.771 54.840 0.014 0.000 0.832 145 L CB 0.355 42.438 42.059 0.041 0.000 1.124 145 L HN 0.604 nan 8.230 nan 0.000 0.454 146 L N 5.612 126.856 121.223 0.035 0.000 2.442 146 L HA 0.470 4.813 4.340 0.005 0.000 0.261 146 L C -0.201 176.790 176.870 0.202 0.000 1.000 146 L CA -0.370 54.473 54.840 0.005 0.000 0.882 146 L CB 1.298 43.267 42.059 -0.150 0.000 1.207 146 L HN 0.662 nan 8.230 nan 0.000 0.443 147 E N 1.814 122.185 120.200 0.286 0.000 2.292 147 E HA 0.302 4.656 4.350 0.005 0.000 0.258 147 E C -0.372 176.400 176.600 0.286 0.000 1.115 147 E CA -1.008 55.543 56.400 0.252 0.000 0.929 147 E CB 1.441 31.255 29.700 0.190 0.000 1.161 147 E HN 0.264 nan 8.360 nan 0.000 0.453 148 K N 0.458 120.974 120.400 0.193 0.000 2.550 148 K HA 0.156 4.479 4.320 0.005 0.000 0.280 148 K C -0.082 176.592 176.600 0.123 0.000 0.987 148 K CA 0.939 57.316 56.287 0.150 0.000 1.048 148 K CB -0.085 32.464 32.500 0.082 0.000 0.879 148 K HN 0.672 nan 8.250 nan 0.000 0.491 149 G N 2.908 111.770 108.800 0.103 0.000 2.357 149 G HA2 0.004 3.967 3.960 0.005 0.000 0.289 149 G HA3 0.004 3.967 3.960 0.005 0.000 0.289 149 G C -1.934 172.981 174.900 0.024 0.000 1.302 149 G CA -0.900 44.199 45.100 -0.001 0.000 0.936 149 G HN 0.610 nan 8.290 nan 0.000 0.513 150 D N -0.480 119.871 120.400 -0.081 0.000 2.505 150 D HA 0.623 5.266 4.640 0.005 0.000 0.249 150 D C -1.331 175.010 176.300 0.069 0.000 1.082 150 D CA -0.052 54.012 54.000 0.107 0.000 0.839 150 D CB 1.444 42.315 40.800 0.119 0.000 1.317 150 D HN 0.370 nan 8.370 nan 0.000 0.497 151 Y N 1.625 122.169 120.300 0.407 0.000 2.464 151 Y HA 0.285 4.838 4.550 0.005 0.000 0.326 151 Y C 1.306 177.352 175.900 0.242 0.000 0.969 151 Y CA -0.686 57.607 58.100 0.321 0.000 1.270 151 Y CB 1.450 40.162 38.460 0.420 0.000 1.103 151 Y HN 0.231 nan 8.280 nan 0.000 0.491 152 K N 0.770 121.229 120.400 0.098 0.000 2.057 152 K HA -0.121 4.202 4.320 0.005 0.000 0.206 152 K C 0.038 176.513 176.600 -0.209 0.000 1.050 152 K CA 1.462 57.573 56.287 -0.294 0.000 0.935 152 K CB 0.190 32.540 32.500 -0.249 0.000 0.715 152 K HN 0.553 nan 8.250 nan 0.000 0.439 153 D N -1.486 118.857 120.400 -0.094 0.000 2.423 153 D HA 0.065 4.708 4.640 0.005 0.000 0.235 153 D C 0.292 176.450 176.300 -0.237 0.000 1.011 153 D CA -0.634 53.284 54.000 -0.137 0.000 0.963 153 D CB 0.940 41.653 40.800 -0.145 0.000 1.349 153 D HN -0.050 nan 8.370 nan 0.000 0.508 154 N N 0.189 118.641 118.700 -0.412 0.000 2.459 154 N HA -0.144 4.600 4.740 0.005 0.000 0.181 154 N C 1.165 176.038 175.510 -1.063 0.000 1.046 154 N CA 0.883 53.269 53.050 -1.107 0.000 0.904 154 N CB -0.433 37.623 38.487 -0.718 0.000 0.964 154 N HN 0.284 nan 8.380 nan 0.000 0.444 155 S N 0.219 115.612 115.700 -0.511 0.000 2.447 155 S HA -0.067 4.406 4.470 0.005 0.000 0.233 155 S C 1.276 175.719 174.600 -0.263 0.000 1.006 155 S CA 0.652 58.647 58.200 -0.343 0.000 0.957 155 S CB -0.111 62.968 63.200 -0.201 0.000 0.773 155 S HN 0.106 nan 8.310 nan 0.000 0.507 156 D N 1.766 122.034 120.400 -0.220 0.000 2.219 156 D HA -0.025 4.619 4.640 0.005 0.000 0.205 156 D C 1.199 177.641 176.300 0.237 0.000 0.970 156 D CA 0.997 55.024 54.000 0.045 0.000 0.851 156 D CB -0.221 40.689 40.800 0.183 0.000 0.943 156 D HN 0.761 nan 8.370 nan 0.000 0.488 157 F N -1.866 118.140 119.950 0.093 0.000 2.641 157 F HA 0.508 5.039 4.527 0.006 0.000 0.302 157 F C 1.335 177.079 175.800 -0.093 0.000 1.098 157 F CA -0.187 57.789 58.000 -0.041 0.000 1.318 157 F CB 0.007 38.793 39.000 -0.356 0.000 1.035 157 F HN -0.090 nan 8.300 nan 0.000 0.551 158 G N 0.603 109.342 108.800 -0.102 0.000 2.137 158 G HA2 -0.046 3.918 3.960 0.005 0.000 0.237 158 G HA3 -0.046 3.918 3.960 0.005 0.000 0.237 158 G C 0.121 174.906 174.900 -0.190 0.000 1.002 158 G CA -0.195 44.869 45.100 -0.061 0.000 0.702 158 G HN 0.978 nan 8.290 nan 0.000 0.515 159 A N 0.147 122.658 122.820 -0.515 0.000 2.252 159 A HA 0.795 5.118 4.320 0.005 0.000 0.309 159 A C -0.395 176.977 177.584 -0.353 0.000 1.285 159 A CA -0.843 50.859 52.037 -0.558 0.000 0.900 159 A CB 1.043 19.582 19.000 -0.769 0.000 1.157 159 A HN 0.073 nan 8.150 nan 0.000 0.536 160 P HA -0.088 nan 4.420 nan 0.000 0.215 160 P C -0.097 176.943 177.300 -0.433 0.000 1.157 160 P CA 1.439 64.306 63.100 -0.388 0.000 0.868 160 P CB 0.032 31.420 31.700 -0.521 0.000 0.788 161 H N -2.466 116.578 119.070 -0.043 0.000 2.679 161 H HA 0.299 4.858 4.556 0.005 0.000 0.367 161 H C -2.091 173.222 175.328 -0.025 0.000 1.162 161 H CA -2.582 53.452 56.048 -0.023 0.000 1.181 161 H CB 1.109 30.884 29.762 0.021 0.000 1.693 161 H HN -0.098 nan 8.280 nan 0.000 0.538 162 P HA -0.030 nan 4.420 nan 0.000 0.237 162 P C -0.825 176.579 177.300 0.173 0.000 1.723 162 P CA 0.085 63.257 63.100 0.120 0.000 0.882 162 P CB -0.074 31.684 31.700 0.096 0.000 1.810 163 Q N 0.870 120.783 119.800 0.187 0.000 2.347 163 Q HA 0.475 4.818 4.340 0.005 0.000 0.262 163 Q C -1.601 174.522 176.000 0.204 0.000 0.980 163 Q CA -0.576 55.334 55.803 0.178 0.000 0.867 163 Q CB 1.294 30.118 28.738 0.144 0.000 1.242 163 Q HN -0.075 nan 8.270 nan 0.000 0.453 164 V N 4.976 124.990 119.914 0.167 0.000 2.567 164 V HA 0.184 4.307 4.120 0.005 0.000 0.298 164 V C -0.225 175.736 176.094 -0.221 0.000 1.047 164 V CA -0.402 61.950 62.300 0.087 0.000 0.880 164 V CB 1.757 33.688 31.823 0.179 0.000 1.009 164 V HN 0.942 nan 8.190 nan 0.000 0.429 165 Q N 2.072 121.621 119.800 -0.418 0.000 2.189 165 Q HA 0.312 4.656 4.340 0.005 0.000 0.223 165 Q C 0.242 175.596 176.000 -1.076 0.000 0.828 165 Q CA 0.145 55.525 55.803 -0.705 0.000 0.967 165 Q CB 1.500 30.088 28.738 -0.250 0.000 1.139 165 Q HN 0.859 nan 8.270 nan 0.000 0.497 166 S N -1.428 113.748 115.700 -0.873 0.000 2.537 166 S HA 0.632 5.105 4.470 0.005 0.000 0.271 166 S C -1.287 173.386 174.600 0.121 0.000 1.148 166 S CA -0.800 57.180 58.200 -0.367 0.000 0.868 166 S CB 2.281 65.350 63.200 -0.218 0.000 1.115 166 S HN -0.052 nan 8.310 nan 0.000 0.461 167 V N 2.115 122.287 119.914 0.429 0.000 2.888 167 V HA 0.887 5.010 4.120 0.005 0.000 0.309 167 V C -1.241 175.206 176.094 0.588 0.000 1.114 167 V CA -0.613 61.995 62.300 0.513 0.000 0.940 167 V CB 2.036 34.121 31.823 0.438 0.000 1.021 167 V HN 1.264 nan 8.190 nan 0.000 0.426 168 R N 4.437 125.225 120.500 0.480 0.000 2.771 168 R HA 0.792 5.135 4.340 0.005 0.000 0.274 168 R C -1.310 175.051 176.300 0.101 0.000 0.987 168 R CA -1.043 55.207 56.100 0.249 0.000 0.908 168 R CB 2.171 32.396 30.300 -0.126 0.000 1.213 168 R HN 0.742 nan 8.270 nan 0.000 0.468 169 R N 2.080 122.428 120.500 -0.253 0.000 2.428 169 R HA 0.470 4.813 4.340 0.005 0.000 0.294 169 R C -0.412 175.677 176.300 -0.351 0.000 1.000 169 R CA -0.663 55.049 56.100 -0.647 0.000 0.960 169 R CB 0.924 30.466 30.300 -1.263 0.000 1.076 169 R HN 0.498 nan 8.270 nan 0.000 0.475 170 I N 3.745 124.143 120.570 -0.287 0.000 2.301 170 I HA 0.196 4.369 4.170 0.005 0.000 0.292 170 I C 0.987 177.014 176.117 -0.150 0.000 1.046 170 I CA -0.370 60.838 61.300 -0.152 0.000 1.282 170 I CB 0.868 38.820 38.000 -0.080 0.000 1.409 170 I HN 0.781 nan 8.210 nan 0.000 0.484 171 R N 3.354 123.777 120.500 -0.128 0.000 2.508 171 R HA 0.342 4.685 4.340 0.005 0.000 0.300 171 R C -0.627 175.643 176.300 -0.050 0.000 0.970 171 R CA -0.322 55.716 56.100 -0.103 0.000 1.102 171 R CB 0.549 30.747 30.300 -0.170 0.000 1.246 171 R HN 0.424 nan 8.270 nan 0.000 0.539 172 D N 1.898 122.278 120.400 -0.033 0.000 2.358 172 D HA 0.299 4.942 4.640 0.005 0.000 0.253 172 D C -0.742 175.563 176.300 0.008 0.000 1.288 172 D CA -0.232 53.762 54.000 -0.010 0.000 0.950 172 D CB 1.520 42.316 40.800 -0.007 0.000 1.197 172 D HN 0.083 nan 8.370 nan 0.000 0.550 173 M N 1.686 121.292 119.600 0.009 0.000 2.364 173 M HA 0.304 4.787 4.480 0.005 0.000 0.334 173 M C -0.247 176.066 176.300 0.022 0.000 1.107 173 M CA -0.839 54.470 55.300 0.015 0.000 0.988 173 M CB 2.251 34.851 32.600 0.000 0.000 1.673 173 M HN -0.037 nan 8.290 nan 0.000 0.441 174 Q N 0.915 120.737 119.800 0.037 0.000 2.227 174 Q HA 0.564 4.907 4.340 0.005 0.000 0.245 174 Q C 0.635 176.654 176.000 0.033 0.000 0.926 174 Q CA -0.097 55.731 55.803 0.042 0.000 0.895 174 Q CB 1.274 30.050 28.738 0.064 0.000 1.230 174 Q HN 0.849 nan 8.270 nan 0.000 0.450 175 G N 0.000 108.818 108.800 0.030 0.000 5.446 175 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 175 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 175 G CA 0.000 45.114 45.100 0.023 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925