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 3e9c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTFALTIVR HGETXXXXXX XXXXXXXDTP LSDTGHQQAA AAGRYLKDLH DATA SEQUENCE FTNVFVSNLQ RAIQTAEIIL GNNLHSSATE MILDPLLRER GFXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XGETLEQVKT RFKMFLKSLF QRMFEEHGSA DATA SEQUENCE LSSXXXXADQ PVIAGLADDG AQNVPVHALM VSHGAFIRIS VRHLVEDLQC DATA SEQUENCE CLPAGLKMNQ VFSPCPNTGI SRFIFTIHRE ESVLRATRIQ GVFINRKDHL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.448 176.300 0.247 0.000 1.140 1 M CA 0.000 55.473 55.300 0.289 0.000 0.988 1 M CB 0.000 32.694 32.600 0.156 0.000 1.302 2 L N 3.893 125.293 121.223 0.295 0.000 2.436 2 L HA 0.814 5.154 4.340 0.000 0.000 0.268 2 L C -1.398 175.603 176.870 0.218 0.000 0.974 2 L CA 0.342 55.328 54.840 0.243 0.000 0.826 2 L CB 2.617 44.864 42.059 0.314 0.000 1.291 2 L HN 0.752 nan 8.230 nan 0.000 0.406 3 T N 5.673 120.321 114.554 0.157 0.000 2.794 3 T HA 0.744 5.094 4.350 0.000 0.000 0.280 3 T C -0.929 173.881 174.700 0.184 0.000 0.987 3 T CA -0.018 62.138 62.100 0.094 0.000 0.993 3 T CB 0.552 69.432 68.868 0.019 0.000 0.939 3 T HN 0.457 nan 8.240 nan 0.000 0.449 4 F N 0.481 120.475 119.950 0.073 0.000 2.631 4 F HA 0.882 5.409 4.527 0.000 0.000 0.308 4 F C -0.639 175.224 175.800 0.104 0.000 1.097 4 F CA -1.775 56.259 58.000 0.057 0.000 0.952 4 F CB 0.805 39.841 39.000 0.059 0.000 1.307 4 F HN 0.603 nan 8.300 nan 0.000 0.450 5 A N 2.375 125.264 122.820 0.115 0.000 2.304 5 A HA 0.765 5.085 4.320 0.000 0.000 0.301 5 A C -1.606 176.106 177.584 0.214 0.000 1.132 5 A CA -0.661 51.316 52.037 -0.101 0.000 0.819 5 A CB 1.276 19.866 19.000 -0.684 0.000 1.094 5 A HN 1.036 nan 8.150 nan 0.000 0.492 6 L N 1.577 122.985 121.223 0.308 0.000 2.376 6 L HA 0.604 4.944 4.340 0.000 0.000 0.275 6 L C -0.395 176.746 176.870 0.450 0.000 0.987 6 L CA 0.289 55.446 54.840 0.529 0.000 0.828 6 L CB 2.020 44.506 42.059 0.712 0.000 1.249 6 L HN 0.607 nan 8.230 nan 0.000 0.409 7 T N 6.461 121.333 114.554 0.529 0.000 2.794 7 T HA 0.653 5.003 4.350 0.000 0.000 0.280 7 T C -0.240 174.640 174.700 0.300 0.000 0.987 7 T CA -0.074 62.283 62.100 0.428 0.000 0.993 7 T CB 0.739 69.955 68.868 0.580 0.000 0.939 7 T HN 0.431 nan 8.240 nan 0.000 0.449 8 I N 3.233 123.956 120.570 0.255 0.000 2.436 8 I HA 0.546 4.717 4.170 0.000 0.000 0.289 8 I C -0.769 175.440 176.117 0.154 0.000 1.010 8 I CA -1.015 60.410 61.300 0.208 0.000 1.098 8 I CB 1.901 40.042 38.000 0.235 0.000 1.266 8 I HN 0.242 nan 8.210 nan 0.000 0.434 9 V N 5.945 125.914 119.914 0.091 0.000 2.638 9 V HA 0.438 4.558 4.120 0.000 0.000 0.306 9 V C 0.010 176.108 176.094 0.007 0.000 1.052 9 V CA -0.799 61.535 62.300 0.057 0.000 0.885 9 V CB 2.092 33.928 31.823 0.021 0.000 0.999 9 V HN 0.710 nan 8.190 nan 0.000 0.424 10 R N 2.477 122.967 120.500 -0.016 0.000 2.490 10 R HA 0.311 4.651 4.340 0.000 0.000 0.280 10 R C 0.278 176.477 176.300 -0.168 0.000 1.077 10 R CA -0.498 55.526 56.100 -0.127 0.000 1.065 10 R CB 0.541 30.748 30.300 -0.155 0.000 1.003 10 R HN 1.010 nan 8.270 nan 0.000 0.470 11 H N 1.081 120.082 119.070 -0.115 0.000 2.983 11 H HA 0.172 4.728 4.556 0.000 0.000 0.361 11 H C 0.504 175.806 175.328 -0.044 0.000 1.145 11 H CA 0.036 56.019 56.048 -0.109 0.000 1.404 11 H CB 0.224 29.880 29.762 -0.177 0.000 1.356 11 H HN 0.724 nan 8.280 nan 0.000 0.612 12 G N 0.240 109.106 108.800 0.110 0.000 2.667 12 G HA2 0.048 4.008 3.960 0.000 0.000 0.250 12 G HA3 0.048 4.008 3.960 0.000 0.000 0.250 12 G C -0.477 174.524 174.900 0.169 0.000 1.212 12 G CA -0.605 44.545 45.100 0.083 0.000 0.874 12 G HN 0.916 nan 8.290 nan 0.000 0.561 13 E N -0.333 119.925 120.200 0.096 0.000 2.608 13 E HA 0.019 4.369 4.350 0.000 0.000 0.259 13 E C 1.089 177.754 176.600 0.110 0.000 0.951 13 E CA 0.403 56.865 56.400 0.103 0.000 0.945 13 E CB 0.262 30.001 29.700 0.065 0.000 0.916 13 E HN 0.539 nan 8.360 nan 0.000 0.477 29 T N 2.179 116.725 114.554 -0.013 0.000 2.930 29 T HA 0.349 4.699 4.350 0.000 0.000 0.306 29 T C -2.016 172.673 174.700 -0.018 0.000 1.045 29 T CA -0.678 61.418 62.100 -0.007 0.000 1.134 29 T CB 1.047 69.916 68.868 0.002 0.000 0.961 29 T HN 0.218 nan 8.240 nan 0.000 0.545 30 P HA 0.301 nan 4.420 nan 0.000 0.279 30 P C -0.132 177.164 177.300 -0.007 0.000 1.282 30 P CA -0.751 62.347 63.100 -0.004 0.000 0.788 30 P CB 0.656 32.377 31.700 0.036 0.000 1.139 31 L N 0.292 121.488 121.223 -0.045 0.000 2.461 31 L HA 0.085 4.425 4.340 0.000 0.000 0.272 31 L C 1.627 178.539 176.870 0.070 0.000 1.197 31 L CA -0.065 54.742 54.840 -0.055 0.000 0.836 31 L CB -0.023 41.857 42.059 -0.299 0.000 1.105 31 L HN 0.520 nan 8.230 nan 0.000 0.477 32 S N 0.211 115.964 115.700 0.088 0.000 2.641 32 S HA 0.071 4.541 4.470 0.000 0.000 0.261 32 S C 0.659 175.393 174.600 0.223 0.000 1.257 32 S CA -0.658 57.619 58.200 0.127 0.000 0.983 32 S CB 0.904 64.155 63.200 0.084 0.000 0.990 32 S HN 0.606 nan 8.310 nan 0.000 0.572 33 D N 0.877 121.373 120.400 0.161 0.000 2.144 33 D HA -0.040 4.600 4.640 0.000 0.000 0.199 33 D C 1.995 178.378 176.300 0.137 0.000 0.984 33 D CA 1.603 55.688 54.000 0.140 0.000 0.834 33 D CB -0.845 39.987 40.800 0.054 0.000 0.955 33 D HN 0.676 nan 8.370 nan 0.000 0.465 34 T N 0.052 114.665 114.554 0.099 0.000 2.708 34 T HA -0.093 4.257 4.350 0.000 0.000 0.266 34 T C 1.988 176.742 174.700 0.090 0.000 1.037 34 T CA 1.455 63.602 62.100 0.078 0.000 1.146 34 T CB -0.684 68.216 68.868 0.054 0.000 0.865 34 T HN 0.240 nan 8.240 nan 0.000 0.435 35 G N 0.920 109.773 108.800 0.089 0.000 2.529 35 G HA2 -0.330 3.630 3.960 0.000 0.000 0.219 35 G HA3 -0.330 3.630 3.960 0.000 0.000 0.219 35 G C 1.222 176.143 174.900 0.035 0.000 1.177 35 G CA 1.428 46.561 45.100 0.055 0.000 0.773 35 G HN 0.552 nan 8.290 nan 0.000 0.573 36 H N 0.018 119.116 119.070 0.047 0.000 2.353 36 H HA -0.056 4.500 4.556 0.000 0.000 0.298 36 H C 2.911 178.267 175.328 0.048 0.000 1.103 36 H CA 1.969 58.042 56.048 0.043 0.000 1.293 36 H CB 0.020 29.802 29.762 0.034 0.000 1.372 36 H HN 0.440 nan 8.280 nan 0.000 0.501 37 Q N -0.011 119.892 119.800 0.171 0.000 2.123 37 Q HA -0.151 4.189 4.340 0.000 0.000 0.199 37 Q C 2.232 178.296 176.000 0.106 0.000 0.966 37 Q CA 1.110 56.983 55.803 0.117 0.000 0.845 37 Q CB 0.064 28.855 28.738 0.088 0.000 0.907 37 Q HN 0.617 nan 8.270 nan 0.000 0.439 38 Q N 0.274 120.133 119.800 0.098 0.000 2.050 38 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 38 Q C 2.142 178.222 176.000 0.133 0.000 0.980 38 Q CA 1.435 57.307 55.803 0.115 0.000 0.840 38 Q CB -0.226 28.564 28.738 0.086 0.000 0.898 38 Q HN 0.371 nan 8.270 nan 0.000 0.424 39 A N 1.029 123.899 122.820 0.084 0.000 1.902 39 A HA -0.101 4.220 4.320 0.000 0.000 0.217 39 A C 2.290 179.915 177.584 0.067 0.000 1.181 39 A CA 1.546 53.615 52.037 0.054 0.000 0.623 39 A CB -0.763 18.243 19.000 0.010 0.000 0.818 39 A HN 0.398 nan 8.150 nan 0.000 0.443 40 A N -0.131 122.744 122.820 0.091 0.000 1.898 40 A HA 0.188 4.509 4.320 0.000 0.000 0.216 40 A C 2.492 180.137 177.584 0.101 0.000 1.181 40 A CA 1.971 54.064 52.037 0.093 0.000 0.620 40 A CB -0.971 18.087 19.000 0.097 0.000 0.819 40 A HN 1.024 nan 8.150 nan 0.000 0.442 41 A N -0.088 122.808 122.820 0.127 0.000 1.902 41 A HA 0.148 4.468 4.320 0.000 0.000 0.217 41 A C 2.494 180.165 177.584 0.146 0.000 1.181 41 A CA 2.113 54.252 52.037 0.170 0.000 0.623 41 A CB -0.975 18.156 19.000 0.219 0.000 0.818 41 A HN 1.036 nan 8.150 nan 0.000 0.443 42 A N -0.525 122.314 122.820 0.031 0.000 1.898 42 A HA 0.164 4.484 4.320 0.000 0.000 0.216 42 A C 2.411 179.998 177.584 0.005 0.000 1.181 42 A CA 1.822 53.706 52.037 -0.255 0.000 0.620 42 A CB -1.367 17.447 19.000 -0.310 0.000 0.819 42 A HN 0.721 nan 8.150 nan 0.000 0.442 43 G N -0.420 108.412 108.800 0.053 0.000 2.440 43 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 43 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 43 G C 1.774 176.740 174.900 0.110 0.000 1.154 43 G CA 0.921 46.077 45.100 0.092 0.000 0.767 43 G HN 0.558 nan 8.290 nan 0.000 0.552 44 R N -1.175 119.392 120.500 0.111 0.000 2.096 44 R HA -0.072 4.268 4.340 0.000 0.000 0.235 44 R C 2.312 178.688 176.300 0.127 0.000 1.127 44 R CA 1.228 57.394 56.100 0.110 0.000 0.968 44 R CB -0.515 29.852 30.300 0.111 0.000 0.861 44 R HN 0.494 nan 8.270 nan 0.000 0.440 45 Y N 1.266 121.579 120.300 0.022 0.000 2.181 45 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 45 Y C 1.599 177.516 175.900 0.027 0.000 1.146 45 Y CA 1.399 59.508 58.100 0.015 0.000 1.164 45 Y CB -0.006 38.437 38.460 -0.028 0.000 0.982 45 Y HN -0.057 nan 8.280 nan 0.000 0.515 46 L N 1.075 122.340 121.223 0.071 0.000 2.611 46 L HA 0.027 4.367 4.340 0.000 0.000 0.229 46 L C 2.065 178.944 176.870 0.014 0.000 1.137 46 L CA 0.299 55.173 54.840 0.056 0.000 0.901 46 L CB -0.330 41.914 42.059 0.309 0.000 1.098 46 L HN 0.204 nan 8.230 nan 0.000 0.456 47 K N -0.760 119.648 120.400 0.013 0.000 2.209 47 K HA -0.146 4.174 4.320 0.000 0.000 0.204 47 K C 0.692 177.317 176.600 0.041 0.000 1.048 47 K CA 1.400 57.716 56.287 0.048 0.000 0.940 47 K CB -0.052 32.481 32.500 0.056 0.000 0.729 47 K HN 0.201 nan 8.250 nan 0.000 0.451 48 D N 0.879 121.250 120.400 -0.048 0.000 2.328 48 D HA 0.121 4.761 4.640 0.000 0.000 0.221 48 D C -0.027 176.033 176.300 -0.400 0.000 1.072 48 D CA 0.184 54.133 54.000 -0.086 0.000 0.850 48 D CB 0.219 40.982 40.800 -0.062 0.000 0.922 48 D HN 0.218 nan 8.370 nan 0.000 0.516 49 L N 0.636 121.600 121.223 -0.432 0.000 2.312 49 L HA 0.214 4.555 4.340 0.000 0.000 0.281 49 L C 0.593 177.011 176.870 -0.753 0.000 1.070 49 L CA -0.517 53.914 54.840 -0.681 0.000 0.805 49 L CB 1.662 43.146 42.059 -0.957 0.000 1.174 49 L HN 0.001 nan 8.230 nan 0.000 0.434 50 H N 4.076 122.708 119.070 -0.730 0.000 2.761 50 H HA 0.277 4.833 4.556 0.000 0.000 0.284 50 H C -1.153 173.915 175.328 -0.434 0.000 1.105 50 H CA -0.764 55.024 56.048 -0.434 0.000 1.352 50 H CB 0.403 30.040 29.762 -0.210 0.000 1.423 50 H HN 0.383 nan 8.280 nan 0.000 0.464 51 F N 3.897 123.777 119.950 -0.116 0.000 2.421 51 F HA 0.048 4.575 4.527 0.000 0.000 0.358 51 F C 1.832 177.479 175.800 -0.255 0.000 1.115 51 F CA -0.538 57.341 58.000 -0.200 0.000 1.160 51 F CB 1.566 40.494 39.000 -0.120 0.000 1.123 51 F HN 0.562 nan 8.300 nan 0.000 0.508 52 T N -1.173 113.287 114.554 -0.157 0.000 3.067 52 T HA 0.137 4.487 4.350 0.000 0.000 0.261 52 T C 0.257 174.978 174.700 0.035 0.000 1.110 52 T CA 0.323 62.342 62.100 -0.134 0.000 1.113 52 T CB -0.368 68.430 68.868 -0.117 0.000 0.917 52 T HN 0.473 nan 8.240 nan 0.000 0.499 53 N N -0.362 118.356 118.700 0.030 0.000 2.308 53 N HA 0.621 5.362 4.740 0.000 0.000 0.283 53 N C -2.040 173.281 175.510 -0.315 0.000 1.105 53 N CA -0.741 52.216 53.050 -0.155 0.000 0.840 53 N CB 2.800 41.252 38.487 -0.058 0.000 1.633 53 N HN -0.014 nan 8.380 nan 0.000 0.476 54 V N 1.976 121.528 119.914 -0.604 0.000 2.577 54 V HA 0.597 4.718 4.120 0.000 0.000 0.303 54 V C -1.376 174.276 176.094 -0.736 0.000 1.042 54 V CA -0.610 61.397 62.300 -0.489 0.000 0.872 54 V CB 0.838 32.516 31.823 -0.243 0.000 0.998 54 V HN 0.544 nan 8.190 nan 0.000 0.423 55 F N 3.638 123.632 119.950 0.073 0.000 2.540 55 F HA 0.833 5.360 4.527 0.000 0.000 0.317 55 F C -0.150 175.653 175.800 0.004 0.000 1.104 55 F CA -1.034 57.023 58.000 0.095 0.000 0.913 55 F CB 2.147 41.308 39.000 0.269 0.000 1.170 55 F HN 0.311 nan 8.300 nan 0.000 0.450 56 V N 2.121 122.118 119.914 0.137 0.000 2.932 56 V HA 0.597 4.717 4.120 0.000 0.000 0.307 56 V C -0.484 175.604 176.094 -0.009 0.000 1.147 56 V CA -0.701 61.610 62.300 0.018 0.000 0.951 56 V CB 2.301 34.117 31.823 -0.012 0.000 1.031 56 V HN 0.945 nan 8.190 nan 0.000 0.426 57 S N 4.491 120.160 115.700 -0.051 0.000 2.576 57 S HA 0.086 4.556 4.470 0.000 0.000 0.272 57 S C 1.129 175.730 174.600 0.002 0.000 1.352 57 S CA 0.425 58.608 58.200 -0.029 0.000 1.021 57 S CB 0.497 63.745 63.200 0.080 0.000 0.887 57 S HN 1.078 nan 8.310 nan 0.000 0.542 58 N N 1.112 119.808 118.700 -0.008 0.000 2.571 58 N HA -0.044 4.696 4.740 0.000 0.000 0.189 58 N C -0.211 175.297 175.510 -0.004 0.000 1.154 58 N CA 0.204 53.249 53.050 -0.007 0.000 0.907 58 N CB -0.803 37.674 38.487 -0.018 0.000 0.977 58 N HN 0.516 nan 8.380 nan 0.000 0.449 59 L N 1.444 122.680 121.223 0.021 0.000 2.349 59 L HA 0.123 4.463 4.340 0.000 0.000 0.275 59 L C 1.752 178.615 176.870 -0.012 0.000 1.115 59 L CA -0.220 54.629 54.840 0.014 0.000 0.820 59 L CB 1.015 43.113 42.059 0.066 0.000 1.135 59 L HN -0.130 nan 8.230 nan 0.000 0.445 60 Q N 2.950 122.734 119.800 -0.027 0.000 2.077 60 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 60 Q C 2.096 178.057 176.000 -0.066 0.000 0.989 60 Q CA 1.908 57.689 55.803 -0.036 0.000 0.853 60 Q CB -0.267 28.456 28.738 -0.025 0.000 0.907 60 Q HN 0.655 nan 8.270 nan 0.000 0.418 61 R N -0.222 120.214 120.500 -0.107 0.000 2.105 61 R HA -0.063 4.277 4.340 0.000 0.000 0.239 61 R C 1.996 178.206 176.300 -0.150 0.000 1.135 61 R CA 1.542 57.541 56.100 -0.169 0.000 0.967 61 R CB -0.544 29.566 30.300 -0.317 0.000 0.861 61 R HN 0.133 nan 8.270 nan 0.000 0.442 62 A N 1.829 124.554 122.820 -0.158 0.000 1.874 62 A HA 0.039 4.359 4.320 0.000 0.000 0.214 62 A C 2.300 179.843 177.584 -0.069 0.000 1.189 62 A CA 0.907 52.874 52.037 -0.118 0.000 0.615 62 A CB -0.348 18.543 19.000 -0.181 0.000 0.830 62 A HN 0.257 nan 8.150 nan 0.000 0.443 63 I N -0.190 120.347 120.570 -0.054 0.000 2.151 63 I HA -0.379 3.791 4.170 0.000 0.000 0.243 63 I C 2.805 178.899 176.117 -0.038 0.000 1.080 63 I CA 1.858 63.136 61.300 -0.037 0.000 1.339 63 I CB -0.515 37.471 38.000 -0.023 0.000 1.039 63 I HN 0.433 nan 8.210 nan 0.000 0.409 64 Q N -0.046 119.724 119.800 -0.051 0.000 2.124 64 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 64 Q C 2.254 178.213 176.000 -0.069 0.000 0.977 64 Q CA 2.126 57.892 55.803 -0.061 0.000 0.850 64 Q CB -0.281 28.388 28.738 -0.115 0.000 0.901 64 Q HN 0.528 nan 8.270 nan 0.000 0.429 65 T N 0.932 115.446 114.554 -0.067 0.000 2.708 65 T HA -0.193 4.157 4.350 0.000 0.000 0.266 65 T C 1.939 176.618 174.700 -0.036 0.000 1.037 65 T CA 1.322 63.395 62.100 -0.045 0.000 1.146 65 T CB -0.389 68.470 68.868 -0.016 0.000 0.865 65 T HN 0.420 nan 8.240 nan 0.000 0.435 66 A N 1.596 124.389 122.820 -0.044 0.000 1.883 66 A HA -0.190 4.130 4.320 0.000 0.000 0.217 66 A C 2.213 179.779 177.584 -0.030 0.000 1.186 66 A CA 1.899 53.904 52.037 -0.053 0.000 0.624 66 A CB -0.674 18.291 19.000 -0.059 0.000 0.822 66 A HN 0.592 nan 8.150 nan 0.000 0.444 67 E N -0.460 119.730 120.200 -0.017 0.000 2.085 67 E HA -0.180 4.170 4.350 0.000 0.000 0.194 67 E C 1.914 178.527 176.600 0.022 0.000 0.994 67 E CA 1.384 57.787 56.400 0.005 0.000 0.801 67 E CB -0.313 29.393 29.700 0.010 0.000 0.743 67 E HN 0.722 nan 8.360 nan 0.000 0.453 68 I N 0.847 121.429 120.570 0.021 0.000 2.179 68 I HA -0.271 3.899 4.170 0.000 0.000 0.242 68 I C 2.361 178.505 176.117 0.045 0.000 1.088 68 I CA 0.963 62.289 61.300 0.043 0.000 1.357 68 I CB -0.216 37.811 38.000 0.046 0.000 1.051 68 I HN 0.109 nan 8.210 nan 0.000 0.409 69 I N 0.529 121.115 120.570 0.028 0.000 2.163 69 I HA -0.326 3.845 4.170 0.000 0.000 0.243 69 I C 2.456 178.621 176.117 0.079 0.000 1.085 69 I CA 1.646 62.972 61.300 0.044 0.000 1.347 69 I CB -0.291 37.706 38.000 -0.005 0.000 1.044 69 I HN 0.219 nan 8.210 nan 0.000 0.408 70 L N 0.130 121.388 121.223 0.059 0.000 2.093 70 L HA -0.100 4.240 4.340 0.000 0.000 0.208 70 L C 2.608 179.526 176.870 0.080 0.000 1.085 70 L CA 1.377 56.268 54.840 0.086 0.000 0.755 70 L CB -1.016 41.076 42.059 0.054 0.000 0.904 70 L HN 0.314 nan 8.230 nan 0.000 0.435 71 G N -0.649 108.187 108.800 0.061 0.000 2.470 71 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 71 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 71 G C 1.318 176.254 174.900 0.060 0.000 1.121 71 G CA 0.404 45.537 45.100 0.055 0.000 0.766 71 G HN 0.348 nan 8.290 nan 0.000 0.553 72 N N 0.206 118.949 118.700 0.072 0.000 2.299 72 N HA 0.000 4.740 4.740 0.000 0.000 0.187 72 N C 0.123 175.684 175.510 0.085 0.000 1.099 72 N CA -0.141 52.953 53.050 0.074 0.000 0.867 72 N CB 0.228 38.763 38.487 0.079 0.000 0.974 72 N HN 0.249 nan 8.380 nan 0.000 0.477 73 N N 1.158 119.921 118.700 0.105 0.000 2.518 73 N HA 0.123 4.863 4.740 0.000 0.000 0.283 73 N C 0.819 176.390 175.510 0.101 0.000 1.119 73 N CA -0.182 52.946 53.050 0.131 0.000 0.983 73 N CB 1.442 40.046 38.487 0.196 0.000 1.139 73 N HN 0.000 nan 8.380 nan 0.000 0.465 74 L N 2.438 123.733 121.223 0.120 0.000 2.509 74 L HA 0.048 4.388 4.340 0.000 0.000 0.222 74 L C 0.716 177.499 176.870 -0.144 0.000 1.123 74 L CA 0.542 55.383 54.840 0.002 0.000 0.856 74 L CB -0.135 41.906 42.059 -0.031 0.000 0.985 74 L HN 0.619 nan 8.230 nan 0.000 0.456 75 H N -2.885 116.166 119.070 -0.031 0.000 3.255 75 H HA 0.198 4.755 4.556 0.000 0.000 0.256 75 H C 1.386 176.700 175.328 -0.023 0.000 1.049 75 H CA 0.034 56.030 56.048 -0.088 0.000 1.202 75 H CB 0.725 30.410 29.762 -0.129 0.000 1.497 75 H HN -0.010 nan 8.280 nan 0.000 0.503 76 S N -0.176 115.649 115.700 0.208 0.000 2.561 76 S HA 0.088 4.558 4.470 0.000 0.000 0.245 76 S C 1.307 176.002 174.600 0.159 0.000 1.001 76 S CA 0.013 58.372 58.200 0.264 0.000 1.002 76 S CB 0.337 63.733 63.200 0.326 0.000 0.805 76 S HN 0.207 nan 8.310 nan 0.000 0.458 77 S N 2.176 117.932 115.700 0.094 0.000 2.419 77 S HA -0.069 4.401 4.470 0.000 0.000 0.235 77 S C 1.860 176.494 174.600 0.057 0.000 1.019 77 S CA 1.103 59.337 58.200 0.058 0.000 0.982 77 S CB -0.108 63.106 63.200 0.024 0.000 0.789 77 S HN 0.711 nan 8.310 nan 0.000 0.490 78 A N 0.777 123.641 122.820 0.073 0.000 2.345 78 A HA 0.308 4.628 4.320 0.000 0.000 0.225 78 A C 0.614 178.243 177.584 0.075 0.000 1.243 78 A CA -0.137 51.938 52.037 0.064 0.000 0.875 78 A CB 0.046 19.083 19.000 0.061 0.000 0.929 78 A HN 0.280 nan 8.150 nan 0.000 0.502 79 T N 2.207 116.815 114.554 0.090 0.000 2.743 79 T HA 0.371 4.721 4.350 0.000 0.000 0.293 79 T C -0.070 174.641 174.700 0.018 0.000 0.945 79 T CA -0.408 61.731 62.100 0.064 0.000 1.030 79 T CB 0.779 69.703 68.868 0.093 0.000 0.912 79 T HN 0.639 nan 8.240 nan 0.000 0.483 80 E N 3.727 123.920 120.200 -0.011 0.000 2.301 80 E HA 0.400 4.750 4.350 0.000 0.000 0.275 80 E C -0.269 176.287 176.600 -0.073 0.000 1.030 80 E CA -0.765 55.618 56.400 -0.027 0.000 0.852 80 E CB 0.988 30.677 29.700 -0.019 0.000 1.060 80 E HN 0.529 nan 8.360 nan 0.000 0.401 81 M N 4.298 123.863 119.600 -0.059 0.000 2.162 81 M HA 0.206 4.687 4.480 0.000 0.000 0.356 81 M C -1.216 175.051 176.300 -0.055 0.000 1.303 81 M CA -0.504 54.748 55.300 -0.080 0.000 1.116 81 M CB 0.486 33.059 32.600 -0.045 0.000 1.632 81 M HN 0.574 nan 8.290 nan 0.000 0.469 82 I N 6.920 127.450 120.570 -0.067 0.000 2.339 82 I HA 0.284 4.454 4.170 0.000 0.000 0.290 82 I C -0.387 175.795 176.117 0.109 0.000 0.994 82 I CA -0.566 60.765 61.300 0.051 0.000 1.191 82 I CB 1.198 39.296 38.000 0.164 0.000 1.343 82 I HN 0.744 nan 8.210 nan 0.000 0.458 83 L N 5.730 127.001 121.223 0.080 0.000 2.319 83 L HA 0.328 4.668 4.340 0.000 0.000 0.280 83 L C -0.031 176.893 176.870 0.089 0.000 1.099 83 L CA -0.074 54.806 54.840 0.067 0.000 0.828 83 L CB 0.600 42.678 42.059 0.031 0.000 1.150 83 L HN 0.483 nan 8.230 nan 0.000 0.442 84 D N 5.086 125.535 120.400 0.082 0.000 2.542 84 D HA 0.287 4.927 4.640 0.000 0.000 0.252 84 D C -1.987 174.304 176.300 -0.015 0.000 1.222 84 D CA -1.865 52.178 54.000 0.071 0.000 0.895 84 D CB 2.589 43.487 40.800 0.164 0.000 1.207 84 D HN 0.113 nan 8.370 nan 0.000 0.558 85 P HA -0.049 nan 4.420 nan 0.000 0.219 85 P C 1.746 178.985 177.300 -0.102 0.000 1.146 85 P CA 0.650 63.714 63.100 -0.060 0.000 0.808 85 P CB 0.352 32.030 31.700 -0.036 0.000 0.779 86 L N -1.550 119.635 121.223 -0.063 0.000 2.263 86 L HA -0.165 4.176 4.340 0.000 0.000 0.216 86 L C 1.935 178.618 176.870 -0.312 0.000 1.111 86 L CA 1.142 55.947 54.840 -0.059 0.000 0.773 86 L CB -0.728 41.386 42.059 0.091 0.000 0.906 86 L HN 0.032 nan 8.230 nan 0.000 0.439 87 L N -0.269 120.670 121.223 -0.474 0.000 2.591 87 L HA 0.039 4.379 4.340 0.000 0.000 0.228 87 L C 1.374 177.811 176.870 -0.720 0.000 1.133 87 L CA -0.271 54.031 54.840 -0.896 0.000 0.880 87 L CB -0.491 41.219 42.059 -0.581 0.000 1.033 87 L HN 0.319 nan 8.230 nan 0.000 0.450 88 R N 0.713 120.946 120.500 -0.445 0.000 2.784 88 R HA 0.039 4.379 4.340 0.000 0.000 0.266 88 R C 0.146 176.194 176.300 -0.420 0.000 1.044 88 R CA -0.574 55.311 56.100 -0.358 0.000 1.151 88 R CB 0.492 30.634 30.300 -0.262 0.000 1.037 88 R HN -0.144 nan 8.270 nan 0.000 0.478 89 E N 1.653 121.466 120.200 -0.643 0.000 2.415 89 E HA -0.072 4.278 4.350 0.000 0.000 0.262 89 E C -0.347 176.064 176.600 -0.314 0.000 1.038 89 E CA -0.117 56.043 56.400 -0.399 0.000 0.921 89 E CB 0.581 30.003 29.700 -0.463 0.000 0.950 89 E HN 0.518 nan 8.360 nan 0.000 0.438 90 R N 2.363 122.703 120.500 -0.267 0.000 2.481 90 R HA -0.011 4.330 4.340 0.000 0.000 0.291 90 R C -0.077 175.730 176.300 -0.821 0.000 0.934 90 R CA 0.785 56.618 56.100 -0.446 0.000 1.116 90 R CB -0.142 29.898 30.300 -0.435 0.000 0.895 90 R HN 0.592 nan 8.270 nan 0.000 0.410 91 G N 4.716 113.226 108.800 -0.483 0.000 2.356 91 G HA2 0.216 4.176 3.960 0.000 0.000 0.273 91 G HA3 0.216 4.176 3.960 0.000 0.000 0.273 91 G C -0.591 174.093 174.900 -0.361 0.000 1.213 91 G CA -0.550 44.324 45.100 -0.377 0.000 0.955 91 G HN 0.434 nan 8.290 nan 0.000 0.454 123 E N 1.724 121.902 120.200 -0.037 0.000 2.529 123 E HA 0.272 4.622 4.350 0.000 0.000 0.259 123 E C 1.280 177.865 176.600 -0.024 0.000 0.966 123 E CA 0.406 56.779 56.400 -0.047 0.000 0.937 123 E CB 0.563 30.207 29.700 -0.093 0.000 0.923 123 E HN 0.589 nan 8.360 nan 0.000 0.468 124 T N 1.460 116.007 114.554 -0.012 0.000 2.828 124 T HA 0.142 4.492 4.350 0.000 0.000 0.290 124 T C 1.535 176.230 174.700 -0.007 0.000 1.019 124 T CA -0.672 61.428 62.100 -0.001 0.000 1.031 124 T CB 0.701 69.568 68.868 -0.001 0.000 1.001 124 T HN 0.548 nan 8.240 nan 0.000 0.531 125 L N 0.225 121.448 121.223 0.000 0.000 2.083 125 L HA -0.062 4.278 4.340 0.000 0.000 0.209 125 L C 3.004 179.862 176.870 -0.020 0.000 1.083 125 L CA 1.212 56.047 54.840 -0.009 0.000 0.752 125 L CB -0.572 41.485 42.059 -0.003 0.000 0.899 125 L HN 0.684 nan 8.230 nan 0.000 0.433 126 E N 0.210 120.401 120.200 -0.014 0.000 2.110 126 E HA -0.225 4.125 4.350 0.000 0.000 0.193 126 E C 2.202 178.790 176.600 -0.020 0.000 0.988 126 E CA 1.161 57.551 56.400 -0.016 0.000 0.804 126 E CB -0.109 29.585 29.700 -0.010 0.000 0.745 126 E HN 0.569 nan 8.360 nan 0.000 0.458 127 Q N -0.014 119.777 119.800 -0.015 0.000 2.079 127 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 127 Q C 2.344 178.344 176.000 0.001 0.000 0.974 127 Q CA 1.282 57.079 55.803 -0.010 0.000 0.840 127 Q CB 0.006 28.737 28.738 -0.012 0.000 0.898 127 Q HN 0.091 nan 8.270 nan 0.000 0.430 128 V N 1.185 121.097 119.914 -0.003 0.000 2.343 128 V HA -0.302 3.818 4.120 0.000 0.000 0.247 128 V C 2.209 178.279 176.094 -0.041 0.000 1.051 128 V CA 1.994 64.304 62.300 0.018 0.000 1.036 128 V CB -0.529 31.287 31.823 -0.011 0.000 0.654 128 V HN 0.311 nan 8.190 nan 0.000 0.451 129 K N -0.172 120.181 120.400 -0.077 0.000 2.063 129 K HA -0.198 4.123 4.320 0.000 0.000 0.208 129 K C 2.228 178.768 176.600 -0.100 0.000 1.048 129 K CA 1.983 58.206 56.287 -0.107 0.000 0.928 129 K CB -0.340 32.111 32.500 -0.081 0.000 0.713 129 K HN 0.502 nan 8.250 nan 0.000 0.442 130 T N 0.805 115.322 114.554 -0.061 0.000 2.720 130 T HA -0.133 4.217 4.350 0.000 0.000 0.268 130 T C 1.754 176.445 174.700 -0.015 0.000 1.037 130 T CA 1.325 63.392 62.100 -0.056 0.000 1.144 130 T CB -0.151 68.698 68.868 -0.031 0.000 0.864 130 T HN 0.314 nan 8.240 nan 0.000 0.444 131 R N -0.136 120.402 120.500 0.064 0.000 2.081 131 R HA -0.044 4.296 4.340 0.000 0.000 0.235 131 R C 2.222 178.680 176.300 0.264 0.000 1.131 131 R CA 1.333 57.535 56.100 0.169 0.000 0.960 131 R CB -0.584 29.881 30.300 0.274 0.000 0.856 131 R HN 0.355 nan 8.270 nan 0.000 0.436 132 F N 2.289 122.264 119.950 0.042 0.000 2.134 132 F HA -0.156 4.371 4.527 0.000 0.000 0.299 132 F C 1.941 177.714 175.800 -0.046 0.000 1.097 132 F CA 1.477 59.481 58.000 0.007 0.000 1.264 132 F CB -0.057 38.730 39.000 -0.357 0.000 1.001 132 F HN -0.179 nan 8.300 nan 0.000 0.479 133 K N -0.385 119.835 120.400 -0.300 0.000 2.103 133 K HA -0.207 4.113 4.320 0.000 0.000 0.207 133 K C 2.142 178.549 176.600 -0.321 0.000 1.048 133 K CA 1.983 58.028 56.287 -0.402 0.000 0.930 133 K CB -0.282 32.040 32.500 -0.297 0.000 0.716 133 K HN 0.353 nan 8.250 nan 0.000 0.444 134 M N -0.443 119.049 119.600 -0.180 0.000 2.175 134 M HA -0.130 4.350 4.480 0.000 0.000 0.264 134 M C 2.072 178.261 176.300 -0.185 0.000 1.063 134 M CA 1.326 56.538 55.300 -0.147 0.000 1.119 134 M CB -0.278 32.289 32.600 -0.055 0.000 1.377 134 M HN 0.096 nan 8.290 nan 0.000 0.415 135 F N 1.423 121.211 119.950 -0.270 0.000 2.134 135 F HA -0.180 4.347 4.527 0.000 0.000 0.299 135 F C 1.888 177.378 175.800 -0.517 0.000 1.097 135 F CA 1.516 59.335 58.000 -0.301 0.000 1.264 135 F CB -0.306 38.625 39.000 -0.115 0.000 1.001 135 F HN -0.041 nan 8.300 nan 0.000 0.479 136 L N 0.190 120.908 121.223 -0.842 0.000 2.042 136 L HA -0.267 4.073 4.340 0.000 0.000 0.210 136 L C 2.576 178.721 176.870 -1.207 0.000 1.076 136 L CA 1.678 55.809 54.840 -1.182 0.000 0.749 136 L CB -0.677 40.708 42.059 -1.124 0.000 0.893 136 L HN 0.131 nan 8.230 nan 0.000 0.432 137 K N -0.671 119.273 120.400 -0.760 0.000 2.044 137 K HA -0.230 4.091 4.320 0.000 0.000 0.210 137 K C 2.378 178.721 176.600 -0.428 0.000 1.049 137 K CA 1.881 57.870 56.287 -0.497 0.000 0.927 137 K CB -0.282 32.042 32.500 -0.293 0.000 0.713 137 K HN 0.163 nan 8.250 nan 0.000 0.443 138 S N 1.106 116.527 115.700 -0.466 0.000 2.359 138 S HA -0.166 4.304 4.470 0.000 0.000 0.224 138 S C 1.968 176.256 174.600 -0.520 0.000 1.035 138 S CA 1.209 59.158 58.200 -0.419 0.000 1.018 138 S CB -0.298 62.660 63.200 -0.403 0.000 0.876 138 S HN 0.255 nan 8.310 nan 0.000 0.448 139 L N 1.026 121.733 121.223 -0.861 0.000 1.990 139 L HA -0.036 4.304 4.340 0.000 0.000 0.213 139 L C 2.052 178.736 176.870 -0.310 0.000 1.072 139 L CA 2.071 56.425 54.840 -0.810 0.000 0.755 139 L CB -1.137 40.275 42.059 -1.078 0.000 0.889 139 L HN 0.328 nan 8.230 nan 0.000 0.432 140 F N -0.272 119.459 119.950 -0.366 0.000 2.095 140 F HA -0.224 4.303 4.527 0.000 0.000 0.298 140 F C 2.774 178.499 175.800 -0.126 0.000 1.104 140 F CA 1.535 59.423 58.000 -0.186 0.000 1.232 140 F CB -1.488 37.439 39.000 -0.122 0.000 0.987 140 F HN 0.265 nan 8.300 nan 0.000 0.475 141 Q N 0.656 120.481 119.800 0.042 0.000 2.061 141 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 141 Q C 2.322 178.341 176.000 0.031 0.000 0.984 141 Q CA 1.757 57.576 55.803 0.027 0.000 0.846 141 Q CB -0.246 28.471 28.738 -0.035 0.000 0.902 141 Q HN 0.278 nan 8.270 nan 0.000 0.421 142 R N -1.073 119.399 120.500 -0.047 0.000 2.073 142 R HA -0.109 4.231 4.340 0.000 0.000 0.234 142 R C 2.228 178.528 176.300 0.001 0.000 1.134 142 R CA 1.682 57.766 56.100 -0.026 0.000 0.952 142 R CB -0.247 30.031 30.300 -0.035 0.000 0.850 142 R HN 0.350 nan 8.270 nan 0.000 0.433 143 M N -0.618 118.966 119.600 -0.027 0.000 2.099 143 M HA -0.132 4.348 4.480 0.000 0.000 0.262 143 M C 2.089 178.460 176.300 0.118 0.000 1.067 143 M CA 1.428 56.734 55.300 0.010 0.000 1.124 143 M CB -0.888 31.472 32.600 -0.399 0.000 1.353 143 M HN 0.054 nan 8.290 nan 0.000 0.410 144 F N 1.440 121.378 119.950 -0.021 0.000 2.102 144 F HA -0.190 4.338 4.527 0.000 0.000 0.298 144 F C 2.364 178.160 175.800 -0.006 0.000 1.105 144 F CA 1.704 59.711 58.000 0.012 0.000 1.239 144 F CB -0.241 38.769 39.000 0.016 0.000 0.991 144 F HN 0.276 nan 8.300 nan 0.000 0.474 145 E N -0.468 119.800 120.200 0.113 0.000 2.051 145 E HA -0.277 4.073 4.350 0.000 0.000 0.192 145 E C 2.157 178.705 176.600 -0.086 0.000 0.991 145 E CA 1.536 57.945 56.400 0.015 0.000 0.799 145 E CB -0.267 29.445 29.700 0.020 0.000 0.748 145 E HN 0.541 nan 8.360 nan 0.000 0.449 146 E N -0.156 119.955 120.200 -0.149 0.000 2.076 146 E HA -0.161 4.189 4.350 0.000 0.000 0.190 146 E C 1.786 178.145 176.600 -0.402 0.000 0.979 146 E CA 0.892 57.100 56.400 -0.319 0.000 0.807 146 E CB 0.177 29.592 29.700 -0.475 0.000 0.761 146 E HN 0.345 nan 8.360 nan 0.000 0.454 147 H N -0.613 118.410 119.070 -0.079 0.000 2.604 147 H HA 0.237 4.793 4.556 0.000 0.000 0.273 147 H C 1.177 176.411 175.328 -0.157 0.000 0.971 147 H CA 0.711 56.708 56.048 -0.085 0.000 1.249 147 H CB 0.842 30.572 29.762 -0.053 0.000 1.449 147 H HN 0.309 nan 8.280 nan 0.000 0.512 148 G N 0.818 109.496 108.800 -0.204 0.000 2.796 148 G HA2 -0.289 3.671 3.960 0.000 0.000 0.226 148 G HA3 -0.289 3.671 3.960 0.000 0.000 0.226 148 G C 0.682 175.304 174.900 -0.463 0.000 1.381 148 G CA 0.318 45.164 45.100 -0.423 0.000 0.867 148 G HN 0.448 nan 8.290 nan 0.000 0.552 149 S N -1.404 114.033 115.700 -0.438 0.000 2.575 149 S HA 0.613 5.083 4.470 0.000 0.000 0.237 149 S C 1.047 175.597 174.600 -0.083 0.000 0.975 149 S CA 0.967 59.011 58.200 -0.260 0.000 0.960 149 S CB 0.991 64.081 63.200 -0.184 0.000 0.822 149 S HN 2.187 nan 8.310 nan 0.000 0.472 150 A N 0.760 123.535 122.820 -0.075 0.000 2.749 150 A HA 0.694 5.014 4.320 0.000 0.000 0.299 150 A C 0.564 178.142 177.584 -0.010 0.000 1.105 150 A CA -0.356 51.665 52.037 -0.027 0.000 0.987 150 A CB -0.025 18.960 19.000 -0.025 0.000 1.180 150 A HN 0.416 nan 8.150 nan 0.000 0.528 151 L N -1.259 119.961 121.223 -0.005 0.000 2.777 151 L HA 0.490 4.831 4.340 0.000 0.000 0.172 151 L C 0.351 177.234 176.870 0.021 0.000 1.179 151 L CA 1.368 56.216 54.840 0.014 0.000 0.859 151 L CB 0.217 42.292 42.059 0.026 0.000 1.269 151 L HN 0.056 nan 8.230 nan 0.000 0.511 152 S N 0.461 116.178 115.700 0.029 0.000 2.269 152 S HA 0.579 5.049 4.470 0.000 0.000 0.194 152 S C -0.284 174.342 174.600 0.043 0.000 1.547 152 S CA -0.491 57.729 58.200 0.034 0.000 1.186 152 S CB 0.809 64.033 63.200 0.040 0.000 1.069 152 S HN 0.286 nan 8.310 nan 0.000 0.473 159 D N -0.304 120.074 120.400 -0.037 0.000 2.348 159 D HA 0.434 5.074 4.640 0.000 0.000 0.249 159 D C 0.374 176.651 176.300 -0.038 0.000 1.110 159 D CA -0.453 53.527 54.000 -0.033 0.000 0.967 159 D CB 0.462 41.246 40.800 -0.026 0.000 1.139 159 D HN 0.384 nan 8.370 nan 0.000 0.466 160 Q N 0.696 120.476 119.800 -0.034 0.000 2.274 160 Q HA 0.199 4.539 4.340 0.000 0.000 0.280 160 Q C -2.082 173.899 176.000 -0.033 0.000 1.047 160 Q CA -0.910 54.871 55.803 -0.035 0.000 0.907 160 Q CB 0.373 29.095 28.738 -0.027 0.000 1.171 160 Q HN 0.303 nan 8.270 nan 0.000 0.381 161 P HA 0.015 nan 4.420 nan 0.000 0.272 161 P C -0.933 176.359 177.300 -0.013 0.000 1.240 161 P CA -0.396 62.685 63.100 -0.030 0.000 0.791 161 P CB 0.584 32.258 31.700 -0.043 0.000 0.978 162 V N 2.480 122.392 119.914 -0.003 0.000 2.427 162 V HA 0.120 4.240 4.120 0.000 0.000 0.268 162 V C 0.689 176.796 176.094 0.023 0.000 1.046 162 V CA 0.206 62.509 62.300 0.006 0.000 0.970 162 V CB -0.443 31.382 31.823 0.005 0.000 1.001 162 V HN 0.315 nan 8.190 nan 0.000 0.476 163 I N 4.625 125.209 120.570 0.023 0.000 2.405 163 I HA 0.442 4.612 4.170 0.000 0.000 0.280 163 I C 0.804 176.933 176.117 0.021 0.000 1.027 163 I CA -0.190 61.134 61.300 0.041 0.000 1.161 163 I CB 1.542 39.569 38.000 0.046 0.000 1.300 163 I HN 0.638 nan 8.210 nan 0.000 0.463 164 A N 4.208 127.039 122.820 0.018 0.000 2.390 164 A HA 0.519 4.839 4.320 0.000 0.000 0.232 164 A C 1.476 179.058 177.584 -0.003 0.000 1.233 164 A CA 0.299 52.339 52.037 0.005 0.000 0.907 164 A CB 0.054 19.055 19.000 0.003 0.000 0.967 164 A HN 0.993 nan 8.150 nan 0.000 0.512 165 G N -0.497 108.295 108.800 -0.012 0.000 2.176 165 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 165 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 165 G C -0.024 174.868 174.900 -0.014 0.000 1.024 165 G CA 0.612 45.692 45.100 -0.033 0.000 0.755 165 G HN 0.473 nan 8.290 nan 0.000 0.507 166 L N -1.335 119.877 121.223 -0.019 0.000 2.304 166 L HA 0.736 5.076 4.340 0.000 0.000 0.268 166 L C 1.931 178.752 176.870 -0.081 0.000 1.010 166 L CA -0.675 54.147 54.840 -0.030 0.000 0.813 166 L CB 1.240 43.275 42.059 -0.041 0.000 1.315 166 L HN 0.098 nan 8.230 nan 0.000 0.445 167 A N 0.421 123.068 122.820 -0.287 0.000 1.972 167 A HA -0.180 4.141 4.320 0.000 0.000 0.219 167 A C 1.355 178.918 177.584 -0.035 0.000 1.169 167 A CA 1.839 53.620 52.037 -0.427 0.000 0.635 167 A CB -0.562 17.856 19.000 -0.970 0.000 0.810 167 A HN 0.897 nan 8.150 nan 0.000 0.446 168 D N -0.266 120.119 120.400 -0.025 0.000 2.325 168 D HA 0.043 4.683 4.640 0.000 0.000 0.225 168 D C -0.802 175.573 176.300 0.126 0.000 1.096 168 D CA -0.390 53.647 54.000 0.061 0.000 0.844 168 D CB -0.615 40.177 40.800 -0.013 0.000 0.925 168 D HN 0.143 nan 8.370 nan 0.000 0.513 169 D N 0.989 121.497 120.400 0.180 0.000 2.586 169 D HA 0.257 4.897 4.640 0.000 0.000 0.234 169 D C 1.803 178.216 176.300 0.189 0.000 1.132 169 D CA 1.782 55.903 54.000 0.201 0.000 0.860 169 D CB 0.560 41.529 40.800 0.283 0.000 1.159 169 D HN 0.375 nan 8.370 nan 0.000 0.490 170 G N 2.164 111.013 108.800 0.083 0.000 2.212 170 G HA2 -0.287 3.674 3.960 0.000 0.000 0.266 170 G HA3 -0.287 3.674 3.960 0.000 0.000 0.266 170 G C 0.739 175.634 174.900 -0.009 0.000 0.978 170 G CA 0.638 45.747 45.100 0.015 0.000 0.632 170 G HN 0.831 nan 8.290 nan 0.000 0.537 171 A N -0.814 122.022 122.820 0.026 0.000 2.603 171 A HA 0.600 4.920 4.320 0.000 0.000 0.277 171 A C 1.616 179.217 177.584 0.028 0.000 1.158 171 A CA 1.184 53.224 52.037 0.005 0.000 0.962 171 A CB 0.162 19.164 19.000 0.004 0.000 1.189 171 A HN 0.348 nan 8.150 nan 0.000 0.552 172 Q N 1.397 121.210 119.800 0.021 0.000 2.112 172 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 172 Q C 1.100 177.104 176.000 0.007 0.000 0.987 172 Q CA 1.884 57.692 55.803 0.010 0.000 0.858 172 Q CB -0.239 28.502 28.738 0.005 0.000 0.905 172 Q HN 0.802 nan 8.270 nan 0.000 0.420 173 N N -0.714 117.989 118.700 0.005 0.000 2.389 173 N HA 0.088 4.828 4.740 0.000 0.000 0.260 173 N C -1.089 174.425 175.510 0.007 0.000 1.191 173 N CA -0.067 52.986 53.050 0.006 0.000 0.885 173 N CB 0.695 39.183 38.487 0.002 0.000 1.162 173 N HN -0.055 nan 8.380 nan 0.000 0.512 174 V N 2.376 122.296 119.914 0.009 0.000 2.284 174 V HA 0.299 4.419 4.120 0.000 0.000 0.274 174 V C -1.375 174.736 176.094 0.028 0.000 1.023 174 V CA -1.145 61.159 62.300 0.008 0.000 0.808 174 V CB 1.782 33.590 31.823 -0.025 0.000 1.035 174 V HN 0.068 nan 8.190 nan 0.000 0.445 175 P HA -0.015 nan 4.420 nan 0.000 0.219 175 P C 0.521 177.814 177.300 -0.013 0.000 1.150 175 P CA 0.745 63.862 63.100 0.028 0.000 0.814 175 P CB 0.482 32.201 31.700 0.031 0.000 0.787 176 V N 1.480 121.369 119.914 -0.040 0.000 2.408 176 V HA 0.182 4.302 4.120 0.000 0.000 0.267 176 V C -0.099 176.059 176.094 0.107 0.000 1.047 176 V CA -0.144 62.079 62.300 -0.128 0.000 0.937 176 V CB -0.252 31.404 31.823 -0.277 0.000 0.999 176 V HN 0.215 nan 8.190 nan 0.000 0.472 177 H N 3.357 122.438 119.070 0.019 0.000 3.181 177 H HA 0.658 5.214 4.556 0.000 0.000 0.331 177 H C -0.349 175.152 175.328 0.287 0.000 0.988 177 H CA -0.442 55.719 56.048 0.188 0.000 1.449 177 H CB 1.235 31.056 29.762 0.099 0.000 1.749 177 H HN 0.801 nan 8.280 nan 0.000 0.501 178 A N 4.490 127.706 122.820 0.659 0.000 2.305 178 A HA 0.486 4.806 4.320 0.000 0.000 0.322 178 A C -1.238 176.650 177.584 0.506 0.000 1.187 178 A CA -0.666 51.685 52.037 0.524 0.000 0.825 178 A CB 0.921 20.276 19.000 0.591 0.000 1.164 178 A HN 0.551 nan 8.150 nan 0.000 0.498 179 L N 2.905 124.235 121.223 0.177 0.000 2.295 179 L HA 0.722 5.062 4.340 0.000 0.000 0.285 179 L C -0.268 176.676 176.870 0.123 0.000 1.035 179 L CA -0.302 54.490 54.840 -0.080 0.000 0.806 179 L CB 1.275 42.890 42.059 -0.741 0.000 1.214 179 L HN 0.786 nan 8.230 nan 0.000 0.426 180 M N 6.088 125.793 119.600 0.177 0.000 2.190 180 M HA 0.592 5.072 4.480 0.000 0.000 0.312 180 M C -1.886 174.453 176.300 0.065 0.000 0.990 180 M CA -0.602 54.819 55.300 0.201 0.000 0.927 180 M CB 1.553 34.324 32.600 0.286 0.000 1.571 180 M HN 0.399 nan 8.290 nan 0.000 0.427 181 V N 4.121 124.039 119.914 0.005 0.000 2.384 181 V HA 0.675 4.796 4.120 0.000 0.000 0.287 181 V C -0.342 175.697 176.094 -0.091 0.000 1.020 181 V CA -0.161 62.114 62.300 -0.042 0.000 0.850 181 V CB 1.256 33.042 31.823 -0.061 0.000 0.987 181 V HN 1.017 nan 8.190 nan 0.000 0.436 182 S N 3.036 118.672 115.700 -0.106 0.000 3.341 182 S HA 0.618 5.088 4.470 0.000 0.000 0.326 182 S C -1.258 173.206 174.600 -0.227 0.000 1.178 182 S CA -0.587 57.514 58.200 -0.165 0.000 1.002 182 S CB 1.517 64.685 63.200 -0.053 0.000 1.385 182 S HN 0.784 nan 8.310 nan 0.000 0.710 183 H N -0.751 118.391 119.070 0.121 0.000 2.670 183 H HA 0.373 4.929 4.556 0.000 0.000 0.361 183 H C 1.173 176.590 175.328 0.149 0.000 1.169 183 H CA -0.142 56.020 56.048 0.191 0.000 1.198 183 H CB 1.403 31.287 29.762 0.203 0.000 1.700 183 H HN 0.787 nan 8.280 nan 0.000 0.542 184 G N 0.496 109.432 108.800 0.226 0.000 2.421 184 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 184 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 184 G C 1.562 176.565 174.900 0.172 0.000 1.171 184 G CA 1.019 46.202 45.100 0.140 0.000 0.775 184 G HN 0.631 nan 8.290 nan 0.000 0.543 185 A N 0.124 123.087 122.820 0.238 0.000 1.897 185 A HA 0.152 4.472 4.320 0.000 0.000 0.215 185 A C 2.174 179.842 177.584 0.140 0.000 1.181 185 A CA 1.410 53.567 52.037 0.200 0.000 0.620 185 A CB -0.530 18.646 19.000 0.293 0.000 0.821 185 A HN 0.365 nan 8.150 nan 0.000 0.443 186 F N 0.671 120.646 119.950 0.042 0.000 2.095 186 F HA -0.180 4.347 4.527 0.000 0.000 0.298 186 F C 1.968 177.719 175.800 -0.081 0.000 1.104 186 F CA 1.899 59.889 58.000 -0.017 0.000 1.232 186 F CB -0.156 38.850 39.000 0.010 0.000 0.987 186 F HN 0.180 nan 8.300 nan 0.000 0.475 187 I N -0.212 120.433 120.570 0.125 0.000 2.252 187 I HA -0.270 3.900 4.170 0.000 0.000 0.245 187 I C 2.655 178.710 176.117 -0.103 0.000 1.102 187 I CA 1.273 62.567 61.300 -0.010 0.000 1.385 187 I CB -0.506 37.544 38.000 0.085 0.000 1.064 187 I HN 0.082 nan 8.210 nan 0.000 0.414 188 R N 1.321 121.806 120.500 -0.025 0.000 2.073 188 R HA -0.172 4.169 4.340 0.000 0.000 0.234 188 R C 2.305 178.569 176.300 -0.060 0.000 1.134 188 R CA 1.673 57.774 56.100 0.001 0.000 0.952 188 R CB -0.223 30.106 30.300 0.048 0.000 0.850 188 R HN 0.289 nan 8.270 nan 0.000 0.433 189 I N 0.343 120.826 120.570 -0.145 0.000 2.315 189 I HA -0.225 3.945 4.170 0.000 0.000 0.248 189 I C 2.196 178.127 176.117 -0.311 0.000 1.117 189 I CA 1.054 62.240 61.300 -0.191 0.000 1.404 189 I CB -0.079 37.794 38.000 -0.213 0.000 1.071 189 I HN 0.150 nan 8.210 nan 0.000 0.419 190 S N 0.278 115.604 115.700 -0.623 0.000 2.355 190 S HA -0.129 4.341 4.470 0.000 0.000 0.222 190 S C 2.138 176.387 174.600 -0.584 0.000 1.031 190 S CA 1.170 58.695 58.200 -1.124 0.000 0.993 190 S CB -0.302 61.809 63.200 -1.816 0.000 0.859 190 S HN 0.216 nan 8.310 nan 0.000 0.453 191 V N 2.424 122.148 119.914 -0.316 0.000 2.343 191 V HA -0.167 3.953 4.120 0.000 0.000 0.247 191 V C 2.630 178.765 176.094 0.068 0.000 1.051 191 V CA 1.521 63.770 62.300 -0.085 0.000 1.036 191 V CB -0.604 31.270 31.823 0.085 0.000 0.654 191 V HN 0.354 nan 8.190 nan 0.000 0.451 192 R N -0.415 120.156 120.500 0.120 0.000 2.083 192 R HA -0.219 4.121 4.340 0.000 0.000 0.237 192 R C 2.256 178.637 176.300 0.135 0.000 1.137 192 R CA 2.171 58.388 56.100 0.196 0.000 0.951 192 R CB -1.021 29.321 30.300 0.071 0.000 0.851 192 R HN 0.683 nan 8.270 nan 0.000 0.434 193 H N 1.075 120.153 119.070 0.014 0.000 2.289 193 H HA -0.069 4.488 4.556 0.000 0.000 0.296 193 H C 2.133 177.519 175.328 0.097 0.000 1.091 193 H CA 1.970 58.059 56.048 0.069 0.000 1.274 193 H CB -0.366 29.486 29.762 0.149 0.000 1.364 193 H HN 0.056 nan 8.280 nan 0.000 0.490 194 L N -0.788 120.421 121.223 -0.023 0.000 2.017 194 L HA -0.169 4.171 4.340 0.000 0.000 0.208 194 L C 2.554 179.381 176.870 -0.072 0.000 1.073 194 L CA 1.289 56.058 54.840 -0.118 0.000 0.745 194 L CB -0.388 41.448 42.059 -0.371 0.000 0.894 194 L HN 0.229 nan 8.230 nan 0.000 0.432 195 V N -0.724 119.212 119.914 0.036 0.000 2.346 195 V HA -0.169 3.951 4.120 0.000 0.000 0.244 195 V C 2.247 178.396 176.094 0.092 0.000 1.037 195 V CA 1.563 63.930 62.300 0.111 0.000 1.029 195 V CB -0.267 31.664 31.823 0.181 0.000 0.663 195 V HN 0.407 nan 8.190 nan 0.000 0.454 196 E N -0.204 120.055 120.200 0.099 0.000 2.057 196 E HA -0.113 4.237 4.350 0.000 0.000 0.190 196 E C 1.873 178.472 176.600 -0.002 0.000 0.969 196 E CA 1.039 57.479 56.400 0.068 0.000 0.812 196 E CB -0.083 29.657 29.700 0.066 0.000 0.777 196 E HN 0.535 nan 8.360 nan 0.000 0.455 197 D N 0.519 120.880 120.400 -0.065 0.000 2.183 197 D HA 0.008 4.648 4.640 0.000 0.000 0.203 197 D C 0.886 177.115 176.300 -0.120 0.000 0.969 197 D CA 0.753 54.699 54.000 -0.089 0.000 0.842 197 D CB 0.305 41.057 40.800 -0.081 0.000 0.957 197 D HN 0.082 nan 8.370 nan 0.000 0.484 198 L N 0.316 121.437 121.223 -0.170 0.000 2.331 198 L HA 0.295 4.635 4.340 0.000 0.000 0.268 198 L C 0.390 177.235 176.870 -0.042 0.000 1.015 198 L CA -1.187 53.596 54.840 -0.096 0.000 0.807 198 L CB 0.924 42.920 42.059 -0.105 0.000 1.293 198 L HN -0.235 nan 8.230 nan 0.000 0.451 199 Q N 1.057 120.845 119.800 -0.020 0.000 2.262 199 Q HA 0.178 4.518 4.340 0.000 0.000 0.272 199 Q C -1.048 174.935 176.000 -0.028 0.000 1.076 199 Q CA 0.320 56.112 55.803 -0.018 0.000 0.905 199 Q CB 0.732 29.460 28.738 -0.017 0.000 1.182 199 Q HN 0.561 nan 8.270 nan 0.000 0.390 200 C N 4.996 124.284 119.300 -0.021 0.000 2.686 200 C HA 0.686 5.146 4.460 0.000 0.000 0.318 200 C C -0.891 174.087 174.990 -0.020 0.000 1.160 200 C CA -0.746 58.262 59.018 -0.018 0.000 1.396 200 C CB 0.495 28.244 27.740 0.015 0.000 1.924 200 C HN 0.979 nan 8.230 nan 0.000 0.471 201 C N 5.181 124.458 119.300 -0.039 0.000 2.355 201 C HA 0.764 5.224 4.460 0.000 0.000 0.332 201 C C -0.407 174.543 174.990 -0.068 0.000 1.255 201 C CA -0.523 58.464 59.018 -0.051 0.000 1.792 201 C CB 0.213 27.914 27.740 -0.065 0.000 2.300 201 C HN 0.807 nan 8.230 nan 0.000 0.515 202 L N 4.768 125.951 121.223 -0.068 0.000 2.386 202 L HA 0.549 4.889 4.340 0.000 0.000 0.271 202 L C -1.998 174.825 176.870 -0.079 0.000 0.993 202 L CA -1.319 53.465 54.840 -0.093 0.000 0.819 202 L CB 2.066 44.070 42.059 -0.092 0.000 1.294 202 L HN 0.502 nan 8.230 nan 0.000 0.414 203 P HA 0.243 nan 4.420 nan 0.000 0.276 203 P C -0.654 176.619 177.300 -0.047 0.000 1.261 203 P CA -0.530 62.533 63.100 -0.062 0.000 0.800 203 P CB 0.827 32.492 31.700 -0.059 0.000 1.066 204 A N -0.005 122.795 122.820 -0.034 0.000 2.565 204 A HA 0.383 4.703 4.320 0.000 0.000 0.237 204 A C 1.444 179.013 177.584 -0.025 0.000 1.053 204 A CA 0.767 52.788 52.037 -0.026 0.000 0.755 204 A CB -1.533 17.455 19.000 -0.020 0.000 0.980 204 A HN 0.991 nan 8.150 nan 0.000 0.506 205 G N 0.189 108.976 108.800 -0.023 0.000 2.162 205 G HA2 -0.130 3.830 3.960 0.000 0.000 0.260 205 G HA3 -0.130 3.830 3.960 0.000 0.000 0.260 205 G C 0.043 174.928 174.900 -0.025 0.000 0.976 205 G CA 0.479 45.567 45.100 -0.020 0.000 0.655 205 G HN 1.691 nan 8.290 nan 0.000 0.533 206 L N 1.501 122.702 121.223 -0.036 0.000 2.261 206 L HA 0.605 4.945 4.340 0.000 0.000 0.289 206 L C 0.336 177.173 176.870 -0.055 0.000 1.059 206 L CA -1.254 53.558 54.840 -0.048 0.000 0.816 206 L CB 0.534 42.552 42.059 -0.069 0.000 1.191 206 L HN 0.005 nan 8.230 nan 0.000 0.431 207 K N 5.208 125.581 120.400 -0.044 0.000 2.350 207 K HA 0.122 4.442 4.320 0.000 0.000 0.279 207 K C 1.095 177.657 176.600 -0.063 0.000 1.027 207 K CA -0.398 55.868 56.287 -0.036 0.000 0.969 207 K CB 1.060 33.550 32.500 -0.016 0.000 0.954 207 K HN 0.625 nan 8.250 nan 0.000 0.474 208 M N 1.437 121.008 119.600 -0.047 0.000 2.279 208 M HA -0.197 4.284 4.480 0.000 0.000 0.264 208 M C 1.619 177.908 176.300 -0.018 0.000 1.062 208 M CA 1.274 56.525 55.300 -0.081 0.000 1.099 208 M CB -0.973 31.664 32.600 0.062 0.000 1.394 208 M HN 0.607 nan 8.290 nan 0.000 0.426 209 N N 0.416 119.139 118.700 0.039 0.000 2.104 209 N HA -0.242 4.498 4.740 0.000 0.000 0.190 209 N C 1.740 177.271 175.510 0.036 0.000 1.024 209 N CA 1.667 54.758 53.050 0.068 0.000 0.853 209 N CB 0.078 38.593 38.487 0.046 0.000 1.008 209 N HN 0.377 nan 8.380 nan 0.000 0.424 210 Q N 0.725 120.516 119.800 -0.015 0.000 2.083 210 Q HA 0.009 4.349 4.340 0.000 0.000 0.198 210 Q C 2.095 178.054 176.000 -0.068 0.000 0.969 210 Q CA 1.125 56.913 55.803 -0.025 0.000 0.838 210 Q CB -0.300 28.421 28.738 -0.030 0.000 0.900 210 Q HN 0.163 nan 8.270 nan 0.000 0.436 211 V N 0.244 120.044 119.914 -0.189 0.000 2.324 211 V HA -0.225 3.895 4.120 0.000 0.000 0.250 211 V C 1.375 177.270 176.094 -0.332 0.000 1.060 211 V CA 1.795 63.875 62.300 -0.367 0.000 1.042 211 V CB -0.571 30.825 31.823 -0.712 0.000 0.650 211 V HN 0.330 nan 8.190 nan 0.000 0.450 212 F N 0.364 120.333 119.950 0.033 0.000 2.664 212 F HA 0.263 4.790 4.527 0.000 0.000 0.303 212 F C 1.490 177.303 175.800 0.023 0.000 1.092 212 F CA -0.533 57.483 58.000 0.027 0.000 1.305 212 F CB -0.766 38.246 39.000 0.020 0.000 1.054 212 F HN 0.116 nan 8.300 nan 0.000 0.565 213 S N 1.976 117.762 115.700 0.143 0.000 2.573 213 S HA 0.264 4.734 4.470 0.000 0.000 0.277 213 S C -2.429 172.224 174.600 0.087 0.000 1.346 213 S CA -1.168 57.089 58.200 0.096 0.000 1.034 213 S CB 0.387 63.620 63.200 0.055 0.000 0.879 213 S HN -0.031 nan 8.310 nan 0.000 0.528 214 P HA 0.199 nan 4.420 nan 0.000 0.275 214 P C -0.389 176.939 177.300 0.046 0.000 1.227 214 P CA -0.657 62.478 63.100 0.058 0.000 0.781 214 P CB 0.413 32.140 31.700 0.045 0.000 0.906 215 C N 6.057 125.385 119.300 0.046 0.000 2.499 215 C HA 0.355 4.815 4.460 0.000 0.000 0.386 215 C C -1.718 173.278 174.990 0.011 0.000 1.293 215 C CA -1.584 57.456 59.018 0.036 0.000 1.884 215 C CB -0.651 27.114 27.740 0.042 0.000 2.509 215 C HN 0.506 nan 8.230 nan 0.000 0.566 216 P HA 0.122 nan 4.420 nan 0.000 0.272 216 P C -0.793 176.489 177.300 -0.030 0.000 1.240 216 P CA -0.033 63.058 63.100 -0.015 0.000 0.791 216 P CB 0.418 32.104 31.700 -0.023 0.000 0.978 217 N N 0.281 118.954 118.700 -0.044 0.000 2.412 217 N HA 0.101 4.841 4.740 0.000 0.000 0.258 217 N C 0.664 176.177 175.510 0.005 0.000 1.236 217 N CA 1.347 54.360 53.050 -0.062 0.000 0.882 217 N CB -0.438 38.029 38.487 -0.034 0.000 1.066 217 N HN 0.674 nan 8.380 nan 0.000 0.465 218 T N -1.859 112.699 114.554 0.007 0.000 5.060 218 T HA -0.217 4.133 4.350 0.000 0.000 0.309 218 T C 0.554 175.365 174.700 0.186 0.000 1.248 218 T CA 0.562 62.723 62.100 0.103 0.000 2.322 218 T CB -2.321 66.662 68.868 0.191 0.000 1.982 218 T HN 0.699 nan 8.240 nan 0.000 0.955 219 G N 0.472 109.340 108.800 0.112 0.000 2.414 219 G HA2 0.502 4.462 3.960 0.000 0.000 0.236 219 G HA3 0.502 4.462 3.960 0.000 0.000 0.236 219 G C 0.043 175.042 174.900 0.166 0.000 1.293 219 G CA -0.462 44.721 45.100 0.138 0.000 0.869 219 G HN 0.849 nan 8.290 nan 0.000 0.556 220 I N 1.144 121.853 120.570 0.232 0.000 2.433 220 I HA 0.343 4.513 4.170 0.000 0.000 0.292 220 I C 0.076 176.441 176.117 0.412 0.000 1.001 220 I CA -0.439 61.048 61.300 0.312 0.000 1.119 220 I CB 2.094 40.323 38.000 0.381 0.000 1.289 220 I HN 0.328 nan 8.210 nan 0.000 0.438 221 S N 5.199 121.057 115.700 0.263 0.000 2.638 221 S HA 0.725 5.195 4.470 0.000 0.000 0.302 221 S C -0.670 173.803 174.600 -0.211 0.000 1.096 221 S CA -0.832 57.402 58.200 0.058 0.000 0.953 221 S CB 2.499 65.788 63.200 0.148 0.000 1.107 221 S HN 0.610 nan 8.310 nan 0.000 0.503 222 R N 0.865 120.967 120.500 -0.664 0.000 2.548 222 R HA 0.595 4.935 4.340 0.000 0.000 0.280 222 R C -2.151 173.815 176.300 -0.556 0.000 1.061 222 R CA -0.366 55.406 56.100 -0.547 0.000 0.915 222 R CB 0.828 30.562 30.300 -0.943 0.000 1.210 222 R HN 0.580 nan 8.270 nan 0.000 0.442 223 F N 4.220 124.076 119.950 -0.157 0.000 2.563 223 F HA 0.562 5.090 4.527 0.000 0.000 0.316 223 F C -0.156 175.502 175.800 -0.237 0.000 1.076 223 F CA -1.064 56.795 58.000 -0.235 0.000 0.921 223 F CB 1.904 40.737 39.000 -0.278 0.000 1.209 223 F HN 0.162 nan 8.300 nan 0.000 0.462 224 I N 2.954 123.407 120.570 -0.194 0.000 2.378 224 I HA 0.328 4.498 4.170 0.000 0.000 0.291 224 I C -0.819 175.065 176.117 -0.388 0.000 0.992 224 I CA -0.865 60.306 61.300 -0.214 0.000 1.154 224 I CB 0.890 38.786 38.000 -0.173 0.000 1.315 224 I HN 0.383 nan 8.210 nan 0.000 0.448 225 F N 3.436 123.112 119.950 -0.456 0.000 2.443 225 F HA 0.482 5.009 4.527 0.000 0.000 0.335 225 F C 0.704 176.224 175.800 -0.466 0.000 1.104 225 F CA -0.409 57.272 58.000 -0.532 0.000 1.013 225 F CB 1.944 40.366 39.000 -0.963 0.000 1.136 225 F HN 0.282 nan 8.300 nan 0.000 0.470 226 T N 5.049 119.522 114.554 -0.135 0.000 2.792 226 T HA 0.670 5.020 4.350 0.000 0.000 0.280 226 T C -0.515 174.115 174.700 -0.116 0.000 0.990 226 T CA -0.500 61.543 62.100 -0.094 0.000 0.960 226 T CB 0.851 69.666 68.868 -0.088 0.000 0.939 226 T HN 0.509 nan 8.240 nan 0.000 0.439 227 I N 1.051 121.585 120.570 -0.061 0.000 2.785 227 I HA 0.860 5.030 4.170 0.000 0.000 0.302 227 I C -1.007 175.151 176.117 0.069 0.000 1.069 227 I CA -1.089 60.138 61.300 -0.121 0.000 1.045 227 I CB 2.520 40.292 38.000 -0.378 0.000 1.236 227 I HN 0.702 nan 8.210 nan 0.000 0.429 228 H N 2.579 121.548 119.070 -0.169 0.000 3.037 228 H HA 0.494 5.050 4.556 0.000 0.000 0.355 228 H C -1.806 173.356 175.328 -0.277 0.000 1.263 228 H CA -1.475 54.480 56.048 -0.154 0.000 1.129 228 H CB 1.456 31.204 29.762 -0.022 0.000 1.861 228 H HN 0.862 nan 8.280 nan 0.000 0.546 229 R N 1.484 121.689 120.500 -0.490 0.000 2.242 229 R HA 0.218 4.558 4.340 0.000 0.000 0.334 229 R C -0.868 175.102 176.300 -0.551 0.000 1.071 229 R CA -0.292 55.519 56.100 -0.482 0.000 0.922 229 R CB 0.248 30.343 30.300 -0.343 0.000 1.023 229 R HN 0.613 nan 8.270 nan 0.000 0.458 230 E N 3.449 123.358 120.200 -0.485 0.000 2.114 230 E HA 0.075 4.425 4.350 0.000 0.000 0.266 230 E C -0.958 175.542 176.600 -0.167 0.000 0.896 230 E CA -0.163 56.026 56.400 -0.353 0.000 0.750 230 E CB 0.718 30.259 29.700 -0.265 0.000 1.121 230 E HN 0.453 nan 8.360 nan 0.000 0.413 231 E N 3.050 123.176 120.200 -0.124 0.000 2.320 231 E HA -0.312 4.038 4.350 0.000 0.000 0.234 231 E C -0.005 176.552 176.600 -0.072 0.000 1.183 231 E CA 1.085 57.441 56.400 -0.074 0.000 0.713 231 E CB -1.995 27.675 29.700 -0.049 0.000 1.226 231 E HN 0.900 nan 8.360 nan 0.000 0.382 232 S N -4.122 111.526 115.700 -0.087 0.000 2.608 232 S HA -0.280 4.190 4.470 0.000 0.000 0.256 232 S C 0.414 174.960 174.600 -0.091 0.000 1.270 232 S CA 1.462 59.616 58.200 -0.076 0.000 1.465 232 S CB -1.359 61.813 63.200 -0.046 0.000 1.833 232 S HN 0.341 nan 8.310 nan 0.000 0.641 233 V N 2.687 122.542 119.914 -0.098 0.000 2.439 233 V HA 0.549 4.669 4.120 0.000 0.000 0.282 233 V C 0.699 176.716 176.094 -0.128 0.000 1.039 233 V CA -0.676 61.572 62.300 -0.087 0.000 0.913 233 V CB 1.482 33.275 31.823 -0.049 0.000 0.983 233 V HN 0.470 nan 8.190 nan 0.000 0.460 234 L N 6.557 127.708 121.223 -0.120 0.000 2.360 234 L HA 0.456 4.796 4.340 0.000 0.000 0.276 234 L C 0.437 177.326 176.870 0.031 0.000 1.121 234 L CA 0.186 54.941 54.840 -0.142 0.000 0.845 234 L CB 0.222 42.192 42.059 -0.149 0.000 1.143 234 L HN 0.607 nan 8.230 nan 0.000 0.452 235 R N 2.913 123.431 120.500 0.029 0.000 2.744 235 R HA 0.663 5.003 4.340 0.000 0.000 0.279 235 R C -0.791 175.533 176.300 0.041 0.000 0.977 235 R CA -1.028 55.148 56.100 0.126 0.000 0.906 235 R CB 1.852 32.233 30.300 0.135 0.000 1.197 235 R HN 0.622 nan 8.270 nan 0.000 0.463 236 A N 1.098 123.952 122.820 0.057 0.000 2.451 236 A HA 0.179 4.499 4.320 0.000 0.000 0.266 236 A C 1.281 178.851 177.584 -0.024 0.000 1.119 236 A CA -0.203 51.807 52.037 -0.045 0.000 0.786 236 A CB 0.230 19.316 19.000 0.143 0.000 1.061 236 A HN 0.897 nan 8.150 nan 0.000 0.503 237 T N 0.734 115.220 114.554 -0.114 0.000 2.894 237 T HA 0.106 4.456 4.350 0.000 0.000 0.258 237 T C 0.907 175.545 174.700 -0.104 0.000 1.043 237 T CA 0.851 62.858 62.100 -0.155 0.000 1.141 237 T CB -0.037 68.647 68.868 -0.307 0.000 0.873 237 T HN 0.659 nan 8.240 nan 0.000 0.449 238 R N -0.057 120.379 120.500 -0.107 0.000 2.686 238 R HA 0.707 5.047 4.340 0.000 0.000 0.283 238 R C -1.903 174.313 176.300 -0.140 0.000 0.978 238 R CA -0.918 55.120 56.100 -0.105 0.000 0.897 238 R CB 1.520 31.756 30.300 -0.107 0.000 1.192 238 R HN 0.309 nan 8.270 nan 0.000 0.457 239 I N 3.111 123.588 120.570 -0.156 0.000 2.466 239 I HA 0.236 4.406 4.170 0.000 0.000 0.289 239 I C -0.947 175.066 176.117 -0.174 0.000 1.026 239 I CA -0.786 60.350 61.300 -0.273 0.000 1.078 239 I CB 2.206 40.040 38.000 -0.277 0.000 1.249 239 I HN 0.507 nan 8.210 nan 0.000 0.429 240 Q N 4.823 124.503 119.800 -0.200 0.000 2.341 240 Q HA 0.572 4.912 4.340 0.000 0.000 0.268 240 Q C -0.347 175.520 176.000 -0.222 0.000 1.013 240 Q CA -0.449 55.257 55.803 -0.161 0.000 0.798 240 Q CB 1.960 30.604 28.738 -0.158 0.000 1.253 240 Q HN 0.763 nan 8.270 nan 0.000 0.457 241 G N 2.062 110.695 108.800 -0.279 0.000 2.406 241 G HA2 0.388 4.348 3.960 0.000 0.000 0.251 241 G HA3 0.388 4.348 3.960 0.000 0.000 0.251 241 G C 0.014 174.613 174.900 -0.502 0.000 1.271 241 G CA -0.308 44.363 45.100 -0.714 0.000 0.859 241 G HN 0.586 nan 8.290 nan 0.000 0.540 242 V N 1.665 121.221 119.914 -0.597 0.000 2.735 242 V HA 0.399 4.519 4.120 0.000 0.000 0.234 242 V C 0.271 176.268 176.094 -0.161 0.000 1.121 242 V CA 0.966 63.072 62.300 -0.322 0.000 1.160 242 V CB -0.707 30.932 31.823 -0.307 0.000 0.908 242 V HN 0.736 nan 8.190 nan 0.000 0.495 243 F N -0.946 118.871 119.950 -0.222 0.000 2.613 243 F HA 0.855 5.383 4.527 0.000 0.000 0.310 243 F C -1.325 174.384 175.800 -0.152 0.000 1.085 243 F CA -1.488 56.426 58.000 -0.144 0.000 0.945 243 F CB 1.376 40.348 39.000 -0.046 0.000 1.298 243 F HN -0.223 nan 8.300 nan 0.000 0.455 244 I N 2.804 123.459 120.570 0.142 0.000 2.499 244 I HA 0.299 4.469 4.170 0.000 0.000 0.288 244 I C -0.600 175.604 176.117 0.144 0.000 1.048 244 I CA -0.776 60.569 61.300 0.074 0.000 1.062 244 I CB 1.431 39.418 38.000 -0.021 0.000 1.238 244 I HN 0.826 nan 8.210 nan 0.000 0.426 245 N N 2.858 121.657 118.700 0.165 0.000 2.754 245 N HA -0.214 4.526 4.740 0.000 0.000 0.248 245 N C 0.350 175.926 175.510 0.111 0.000 1.093 245 N CA 0.599 53.724 53.050 0.125 0.000 0.699 245 N CB -1.016 37.515 38.487 0.073 0.000 1.016 245 N HN 0.654 nan 8.380 nan 0.000 0.552 246 R N 1.546 122.149 120.500 0.173 0.000 2.537 246 R HA 0.083 4.423 4.340 0.000 0.000 0.280 246 R C 1.074 177.382 176.300 0.015 0.000 1.058 246 R CA 0.388 56.515 56.100 0.045 0.000 1.057 246 R CB 0.408 30.664 30.300 -0.075 0.000 0.973 246 R HN 0.326 nan 8.270 nan 0.000 0.438 247 K N 2.270 122.609 120.400 -0.101 0.000 2.734 247 K HA 0.140 4.460 4.320 0.000 0.000 0.200 247 K C -0.428 175.944 176.600 -0.380 0.000 1.120 247 K CA -0.541 55.594 56.287 -0.253 0.000 1.067 247 K CB 0.737 33.108 32.500 -0.214 0.000 0.771 247 K HN 0.424 nan 8.250 nan 0.000 0.481 248 D N 2.424 122.646 120.400 -0.296 0.000 2.158 248 D HA -0.227 4.413 4.640 0.000 0.000 0.197 248 D C 1.763 177.904 176.300 -0.266 0.000 0.995 248 D CA 1.517 55.363 54.000 -0.257 0.000 0.846 248 D CB -0.207 40.456 40.800 -0.228 0.000 0.941 248 D HN 0.601 nan 8.370 nan 0.000 0.456 249 H N 0.017 118.855 119.070 -0.387 0.000 2.518 249 H HA 0.026 4.582 4.556 0.000 0.000 0.289 249 H C 1.139 176.403 175.328 -0.106 0.000 1.051 249 H CA 0.263 56.172 56.048 -0.232 0.000 1.280 249 H CB -0.420 29.185 29.762 -0.263 0.000 1.380 249 H HN 0.152 nan 8.280 nan 0.000 0.566 250 L N 0.000 120.880 121.223 -0.571 0.000 2.949 250 L HA 0.000 4.340 4.340 0.000 0.000 0.249 250 L CA 0.000 54.644 54.840 -0.326 0.000 0.813 250 L CB 0.000 41.842 42.059 -0.362 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502