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 1li1_1_E DATA FIRST_RESID 3 DATA SEQUENCE DHGFLVTRHS QTIDDPQcPS GTKILYHGYS LLYVQGNERA HGQDLGTAGS DATA SEQUENCE cLRKFSTMPF LFcNINNVcN FASRNDYSYW LSTPEPMPMS MAPITGENIR DATA SEQUENCE PFISRcAVcE APAMVMAVHS QTIQIPPcPS GWSSLWIGYS FVMHTSAGAE DATA SEQUENCE GSGQALASPG ScLEEFRSAP FIEcHGRGTc NYYANAYSFW LATIERSEMF DATA SEQUENCE KKPTPSTLKA GELRTHVSRc QVcMRRT 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.216 176.300 -0.140 0.000 2.045 3 D CA 0.000 53.945 54.000 -0.091 0.000 0.868 3 D CB 0.000 40.746 40.800 -0.089 0.000 0.688 4 H N -0.115 118.911 119.070 -0.073 0.000 2.913 4 H HA 0.488 5.044 4.556 0.000 0.000 0.365 4 H C 0.811 175.962 175.328 -0.294 0.000 1.155 4 H CA 1.399 57.321 56.048 -0.210 0.000 1.417 4 H CB 1.065 30.713 29.762 -0.189 0.000 1.386 4 H HN 0.275 nan 8.280 nan 0.000 0.614 5 G N 1.428 109.981 108.800 -0.412 0.000 2.719 5 G HA2 0.487 4.447 3.960 0.000 0.000 0.298 5 G HA3 0.487 4.447 3.960 0.000 0.000 0.298 5 G C -1.586 172.923 174.900 -0.652 0.000 1.433 5 G CA -0.479 44.410 45.100 -0.352 0.000 1.034 5 G HN 0.310 nan 8.290 nan 0.000 0.517 6 F N 0.317 120.297 119.950 0.050 0.000 2.593 6 F HA 0.655 5.182 4.527 0.000 0.000 0.320 6 F C 0.174 175.997 175.800 0.038 0.000 1.060 6 F CA -0.999 57.026 58.000 0.041 0.000 0.940 6 F CB 2.224 41.239 39.000 0.025 0.000 1.268 6 F HN 0.154 nan 8.300 nan 0.000 0.475 7 L N 2.157 123.512 121.223 0.220 0.000 2.331 7 L HA 0.801 5.141 4.340 0.000 0.000 0.275 7 L C -0.886 176.064 176.870 0.134 0.000 1.022 7 L CA -1.144 53.777 54.840 0.135 0.000 0.812 7 L CB 1.948 44.067 42.059 0.100 0.000 1.257 7 L HN 0.413 nan 8.230 nan 0.000 0.435 8 V N 1.492 121.468 119.914 0.104 0.000 2.638 8 V HA 0.550 4.671 4.120 0.000 0.000 0.306 8 V C -0.510 175.647 176.094 0.105 0.000 1.052 8 V CA 0.019 62.397 62.300 0.129 0.000 0.885 8 V CB 2.397 34.309 31.823 0.148 0.000 0.999 8 V HN 0.829 nan 8.190 nan 0.000 0.424 9 T N 7.316 121.953 114.554 0.138 0.000 2.823 9 T HA 0.610 4.960 4.350 0.000 0.000 0.279 9 T C -0.550 174.187 174.700 0.062 0.000 0.998 9 T CA -0.425 61.690 62.100 0.025 0.000 0.994 9 T CB 1.262 70.142 68.868 0.020 0.000 0.960 9 T HN 0.788 nan 8.240 nan 0.000 0.448 10 R N 1.477 121.870 120.500 -0.178 0.000 2.686 10 R HA 0.405 4.745 4.340 0.000 0.000 0.286 10 R C -1.246 174.780 176.300 -0.457 0.000 0.969 10 R CA -0.701 55.220 56.100 -0.299 0.000 0.898 10 R CB 1.028 31.135 30.300 -0.322 0.000 1.183 10 R HN 0.687 nan 8.270 nan 0.000 0.456 11 H N 1.686 120.681 119.070 -0.126 0.000 2.505 11 H HA 0.129 4.685 4.556 0.000 0.000 0.338 11 H C 0.627 175.905 175.328 -0.084 0.000 1.057 11 H CA -0.223 55.802 56.048 -0.038 0.000 1.202 11 H CB 2.394 32.179 29.762 0.039 0.000 1.466 11 H HN 0.789 nan 8.280 nan 0.000 0.499 12 S N 2.176 117.904 115.700 0.046 0.000 2.436 12 S HA -0.134 4.336 4.470 0.000 0.000 0.228 12 S C 0.749 175.371 174.600 0.036 0.000 1.014 12 S CA 0.503 58.705 58.200 0.003 0.000 0.950 12 S CB 0.057 63.256 63.200 -0.002 0.000 0.784 12 S HN 0.773 nan 8.310 nan 0.000 0.504 13 Q N 0.965 120.819 119.800 0.090 0.000 2.494 13 Q HA -0.156 4.184 4.340 0.000 0.000 0.266 13 Q C 0.061 176.094 176.000 0.055 0.000 1.053 13 Q CA 0.981 56.835 55.803 0.084 0.000 1.029 13 Q CB -2.578 26.194 28.738 0.058 0.000 1.423 13 Q HN 0.936 nan 8.270 nan 0.000 0.516 14 T N -3.770 110.810 114.554 0.045 0.000 2.754 14 T HA 0.650 5.000 4.350 0.000 0.000 0.296 14 T C 0.815 175.522 174.700 0.011 0.000 1.205 14 T CA -0.476 61.632 62.100 0.012 0.000 1.009 14 T CB 0.903 69.766 68.868 -0.009 0.000 1.368 14 T HN 0.323 nan 8.240 nan 0.000 0.509 15 I N -1.792 118.767 120.570 -0.019 0.000 3.291 15 I HA 0.262 4.432 4.170 0.000 0.000 0.279 15 I C -0.505 175.589 176.117 -0.038 0.000 1.294 15 I CA 0.159 61.445 61.300 -0.022 0.000 1.428 15 I CB -0.338 37.634 38.000 -0.047 0.000 1.070 15 I HN 0.331 nan 8.210 nan 0.000 0.478 16 D N 2.548 122.922 120.400 -0.042 0.000 2.210 16 D HA 0.202 4.842 4.640 0.000 0.000 0.249 16 D C -0.396 175.860 176.300 -0.074 0.000 1.062 16 D CA -0.223 53.739 54.000 -0.064 0.000 0.891 16 D CB 1.223 41.990 40.800 -0.055 0.000 1.186 16 D HN 0.081 nan 8.370 nan 0.000 0.432 17 D N 2.244 122.565 120.400 -0.131 0.000 2.455 17 D HA 0.111 4.752 4.640 0.000 0.000 0.241 17 D C -1.829 174.434 176.300 -0.061 0.000 1.138 17 D CA -0.636 53.276 54.000 -0.146 0.000 0.877 17 D CB 0.458 40.975 40.800 -0.472 0.000 1.187 17 D HN 0.129 nan 8.370 nan 0.000 0.451 18 P HA 0.116 nan 4.420 nan 0.000 0.279 18 P C -0.497 176.827 177.300 0.039 0.000 1.252 18 P CA -0.671 62.420 63.100 -0.015 0.000 0.811 18 P CB 1.087 32.746 31.700 -0.068 0.000 1.035 19 Q N 0.204 120.013 119.800 0.015 0.000 2.230 19 Q HA 0.250 4.591 4.340 0.000 0.000 0.248 19 Q C -0.125 175.896 176.000 0.035 0.000 0.915 19 Q CA -0.319 55.513 55.803 0.048 0.000 0.900 19 Q CB 1.051 29.809 28.738 0.033 0.000 1.229 19 Q HN 0.485 nan 8.270 nan 0.000 0.439 20 c N 4.245 122.872 118.600 0.045 0.000 2.662 20 c HA 0.201 4.772 4.570 0.000 0.000 0.420 20 c C -1.373 172.767 174.090 0.083 0.000 1.314 20 c CA -0.691 55.666 56.329 0.046 0.000 1.963 20 c CB -0.455 42.072 42.510 0.027 0.000 2.686 20 c HN 0.628 nan 8.230 nan 0.000 0.609 21 P HA 0.103 nan 4.420 nan 0.000 0.272 21 P C -0.507 176.862 177.300 0.115 0.000 1.240 21 P CA -0.046 63.159 63.100 0.174 0.000 0.791 21 P CB 0.303 32.187 31.700 0.307 0.000 0.978 22 S N -0.083 115.678 115.700 0.102 0.000 2.563 22 S HA 0.286 4.757 4.470 0.000 0.000 0.294 22 S C 1.525 176.160 174.600 0.060 0.000 1.279 22 S CA 1.000 59.242 58.200 0.070 0.000 1.069 22 S CB -0.750 62.487 63.200 0.062 0.000 0.828 22 S HN 0.968 nan 8.310 nan 0.000 0.497 23 G N 2.006 110.834 108.800 0.046 0.000 2.176 23 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 23 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 23 G C 0.189 175.116 174.900 0.045 0.000 0.979 23 G CA 0.290 45.413 45.100 0.038 0.000 0.641 23 G HN 1.213 nan 8.290 nan 0.000 0.530 24 T N -2.047 112.538 114.554 0.052 0.000 2.924 24 T HA 0.745 5.095 4.350 0.000 0.000 0.291 24 T C -0.483 174.239 174.700 0.038 0.000 1.045 24 T CA -0.116 62.015 62.100 0.053 0.000 1.015 24 T CB 2.393 71.302 68.868 0.070 0.000 1.103 24 T HN 0.890 nan 8.240 nan 0.000 0.496 25 K N 1.251 121.667 120.400 0.027 0.000 2.324 25 K HA 0.675 4.995 4.320 0.000 0.000 0.253 25 K C -0.760 175.833 176.600 -0.012 0.000 0.932 25 K CA -1.130 55.165 56.287 0.013 0.000 0.799 25 K CB 1.731 34.240 32.500 0.015 0.000 1.154 25 K HN 0.516 nan 8.250 nan 0.000 0.425 26 I N 3.616 124.170 120.570 -0.027 0.000 2.710 26 I HA -0.073 4.097 4.170 0.000 0.000 0.286 26 I C 0.241 176.316 176.117 -0.069 0.000 1.181 26 I CA -0.147 61.099 61.300 -0.090 0.000 1.430 26 I CB 0.249 38.192 38.000 -0.095 0.000 1.367 26 I HN 0.836 nan 8.210 nan 0.000 0.577 27 L N 7.069 128.225 121.223 -0.111 0.000 2.433 27 L HA 0.257 4.597 4.340 0.000 0.000 0.200 27 L C -0.605 176.317 176.870 0.087 0.000 1.059 27 L CA -0.191 54.652 54.840 0.004 0.000 0.835 27 L CB -0.106 41.979 42.059 0.042 0.000 1.076 27 L HN 0.747 nan 8.230 nan 0.000 0.481 28 Y N -2.633 117.569 120.300 -0.164 0.000 2.702 28 Y HA 0.522 5.072 4.550 0.000 0.000 0.336 28 Y C -1.289 174.436 175.900 -0.292 0.000 1.203 28 Y CA -1.603 56.404 58.100 -0.156 0.000 1.072 28 Y CB 0.583 39.023 38.460 -0.032 0.000 1.327 28 Y HN -0.059 nan 8.280 nan 0.000 0.456 29 H N 0.299 119.473 119.070 0.173 0.000 2.621 29 H HA 0.877 5.433 4.556 0.000 0.000 0.360 29 H C 0.144 175.569 175.328 0.162 0.000 1.163 29 H CA -0.177 55.894 56.048 0.038 0.000 1.194 29 H CB 2.151 31.899 29.762 -0.022 0.000 1.649 29 H HN 1.090 nan 8.280 nan 0.000 0.532 30 G N -0.022 108.880 108.800 0.171 0.000 2.753 30 G HA2 0.312 4.272 3.960 0.000 0.000 0.303 30 G HA3 0.312 4.272 3.960 0.000 0.000 0.303 30 G C -1.871 172.985 174.900 -0.074 0.000 1.242 30 G CA -0.635 44.539 45.100 0.123 0.000 0.810 30 G HN 0.409 nan 8.290 nan 0.000 0.515 31 Y N 0.365 120.893 120.300 0.379 0.000 2.409 31 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 31 Y C 0.551 176.816 175.900 0.607 0.000 1.033 31 Y CA -0.590 57.774 58.100 0.439 0.000 1.094 31 Y CB 2.409 41.119 38.460 0.417 0.000 1.210 31 Y HN 0.265 nan 8.280 nan 0.000 0.456 32 S N 3.866 120.013 115.700 0.745 0.000 2.498 32 S HA 0.176 4.647 4.470 0.000 0.000 0.314 32 S C -0.533 174.399 174.600 0.553 0.000 1.141 32 S CA -0.433 58.148 58.200 0.635 0.000 1.087 32 S CB -0.447 63.061 63.200 0.514 0.000 1.178 32 S HN 0.439 nan 8.310 nan 0.000 0.533 33 L N 4.934 126.312 121.223 0.257 0.000 2.290 33 L HA 0.371 4.711 4.340 0.000 0.000 0.284 33 L C 0.605 177.375 176.870 -0.167 0.000 1.078 33 L CA -0.022 54.608 54.840 -0.349 0.000 0.815 33 L CB 0.765 42.532 42.059 -0.487 0.000 1.162 33 L HN 0.541 nan 8.230 nan 0.000 0.435 34 L N 6.168 127.276 121.223 -0.192 0.000 2.189 34 L HA 0.312 4.652 4.340 0.000 0.000 0.199 34 L C -0.408 176.482 176.870 0.034 0.000 1.074 34 L CA 1.000 55.797 54.840 -0.071 0.000 0.783 34 L CB -0.139 41.866 42.059 -0.090 0.000 0.955 34 L HN 0.784 nan 8.230 nan 0.000 0.460 35 Y N -2.715 117.448 120.300 -0.228 0.000 2.779 35 Y HA 0.558 5.108 4.550 0.000 0.000 0.340 35 Y C -1.118 174.775 175.900 -0.011 0.000 1.252 35 Y CA -1.574 56.432 58.100 -0.157 0.000 1.072 35 Y CB 0.180 38.557 38.460 -0.138 0.000 1.343 35 Y HN -0.082 nan 8.280 nan 0.000 0.450 36 V N -0.567 119.398 119.914 0.086 0.000 3.074 36 V HA 0.792 4.913 4.120 0.000 0.000 0.314 36 V C -1.239 174.964 176.094 0.181 0.000 1.117 36 V CA -0.933 61.411 62.300 0.074 0.000 1.014 36 V CB 1.899 33.685 31.823 -0.063 0.000 1.057 36 V HN 1.060 nan 8.190 nan 0.000 0.438 37 Q N 0.602 120.562 119.800 0.266 0.000 2.294 37 Q HA 0.676 5.016 4.340 0.000 0.000 0.264 37 Q C -0.629 175.580 176.000 0.348 0.000 0.992 37 Q CA -0.238 55.742 55.803 0.294 0.000 0.747 37 Q CB 1.707 30.644 28.738 0.332 0.000 1.262 37 Q HN 1.354 nan 8.270 nan 0.000 0.452 38 G N 2.707 111.609 108.800 0.169 0.000 2.530 38 G HA2 0.333 4.293 3.960 0.000 0.000 0.316 38 G HA3 0.333 4.293 3.960 0.000 0.000 0.316 38 G C -0.192 174.736 174.900 0.046 0.000 1.298 38 G CA -0.568 44.636 45.100 0.172 0.000 0.948 38 G HN 0.808 nan 8.290 nan 0.000 0.486 39 N N 1.565 120.256 118.700 -0.015 0.000 2.716 39 N HA -0.241 4.499 4.740 0.000 0.000 0.250 39 N C 0.756 176.266 175.510 0.000 0.000 1.033 39 N CA 1.541 54.540 53.050 -0.085 0.000 0.727 39 N CB -1.071 37.308 38.487 -0.180 0.000 0.950 39 N HN 0.936 nan 8.380 nan 0.000 0.541 40 E N -3.139 117.109 120.200 0.081 0.000 3.413 40 E HA -0.318 4.033 4.350 0.000 0.000 0.300 40 E C -0.075 176.560 176.600 0.058 0.000 0.891 40 E CA 0.941 57.395 56.400 0.090 0.000 1.050 40 E CB -1.059 28.675 29.700 0.057 0.000 1.534 40 E HN 0.673 nan 8.360 nan 0.000 0.436 41 R N 0.679 121.212 120.500 0.054 0.000 2.437 41 R HA 0.627 4.967 4.340 0.000 0.000 0.310 41 R C -0.565 175.780 176.300 0.076 0.000 0.955 41 R CA 0.125 56.245 56.100 0.034 0.000 0.851 41 R CB 1.258 31.556 30.300 -0.002 0.000 1.161 41 R HN 0.090 nan 8.270 nan 0.000 0.446 42 A N 2.870 125.738 122.820 0.080 0.000 2.340 42 A HA 0.311 4.631 4.320 0.000 0.000 0.268 42 A C -1.063 176.605 177.584 0.140 0.000 1.100 42 A CA -0.224 51.910 52.037 0.161 0.000 0.803 42 A CB 0.593 19.651 19.000 0.097 0.000 1.043 42 A HN 0.851 nan 8.150 nan 0.000 0.488 43 H N 0.240 119.350 119.070 0.067 0.000 3.096 43 H HA 0.546 5.102 4.556 0.000 0.000 0.335 43 H C -0.061 175.288 175.328 0.035 0.000 0.990 43 H CA 0.239 56.279 56.048 -0.013 0.000 1.393 43 H CB 0.861 30.587 29.762 -0.060 0.000 1.742 43 H HN 0.885 nan 8.280 nan 0.000 0.501 44 G N 2.495 111.054 108.800 -0.402 0.000 2.491 44 G HA2 0.450 4.410 3.960 0.000 0.000 0.327 44 G HA3 0.450 4.410 3.960 0.000 0.000 0.327 44 G C -1.084 173.550 174.900 -0.443 0.000 1.189 44 G CA -0.722 44.191 45.100 -0.312 0.000 0.956 44 G HN 0.533 nan 8.290 nan 0.000 0.491 45 Q N 0.901 120.570 119.800 -0.218 0.000 2.339 45 Q HA 0.163 4.503 4.340 0.000 0.000 0.268 45 Q C -0.776 175.199 176.000 -0.042 0.000 1.027 45 Q CA -0.572 55.154 55.803 -0.128 0.000 0.759 45 Q CB 2.010 30.713 28.738 -0.059 0.000 1.244 45 Q HN 0.749 nan 8.270 nan 0.000 0.464 46 D N 3.241 123.627 120.400 -0.023 0.000 2.531 46 D HA -0.073 4.567 4.640 0.000 0.000 0.239 46 D C 0.966 177.325 176.300 0.098 0.000 1.144 46 D CA 0.216 54.227 54.000 0.020 0.000 0.869 46 D CB 0.921 41.736 40.800 0.025 0.000 1.160 46 D HN 0.578 nan 8.370 nan 0.000 0.484 47 L N 3.508 124.804 121.223 0.122 0.000 2.447 47 L HA -0.115 4.226 4.340 0.000 0.000 0.225 47 L C 2.271 179.359 176.870 0.363 0.000 1.148 47 L CA 1.076 56.053 54.840 0.229 0.000 0.808 47 L CB -0.188 41.956 42.059 0.141 0.000 0.928 47 L HN 0.515 nan 8.230 nan 0.000 0.448 48 G N -1.021 107.929 108.800 0.249 0.000 3.042 48 G HA2 -0.009 3.951 3.960 0.000 0.000 0.212 48 G HA3 -0.009 3.951 3.960 0.000 0.000 0.212 48 G C 0.669 175.681 174.900 0.187 0.000 1.166 48 G CA 0.525 45.770 45.100 0.242 0.000 0.767 48 G HN 0.369 nan 8.290 nan 0.000 0.546 49 T N -3.731 110.926 114.554 0.171 0.000 2.940 49 T HA 0.632 4.982 4.350 0.000 0.000 0.288 49 T C 1.458 176.244 174.700 0.143 0.000 1.033 49 T CA 0.172 62.355 62.100 0.137 0.000 1.033 49 T CB 1.996 70.931 68.868 0.111 0.000 1.079 49 T HN 0.100 nan 8.240 nan 0.000 0.496 50 A N 1.270 124.166 122.820 0.127 0.000 2.076 50 A HA 0.165 4.485 4.320 0.000 0.000 0.220 50 A C 2.341 180.044 177.584 0.199 0.000 1.160 50 A CA 1.675 53.800 52.037 0.146 0.000 0.653 50 A CB -1.547 17.558 19.000 0.175 0.000 0.801 50 A HN 1.183 nan 8.150 nan 0.000 0.455 51 G N -0.057 108.839 108.800 0.161 0.000 2.501 51 G HA2 -0.139 3.821 3.960 0.000 0.000 0.220 51 G HA3 -0.139 3.821 3.960 0.000 0.000 0.220 51 G C 1.585 176.573 174.900 0.148 0.000 1.114 51 G CA 1.400 46.586 45.100 0.144 0.000 0.757 51 G HN 0.908 nan 8.290 nan 0.000 0.559 52 S N -2.050 113.759 115.700 0.182 0.000 2.605 52 S HA 0.203 4.673 4.470 0.000 0.000 0.217 52 S C 0.521 175.323 174.600 0.336 0.000 0.958 52 S CA -0.296 58.036 58.200 0.218 0.000 0.919 52 S CB -0.177 63.182 63.200 0.264 0.000 0.780 52 S HN 0.165 nan 8.310 nan 0.000 0.507 53 c N 2.550 121.334 118.600 0.307 0.000 2.362 53 c HA 0.615 5.185 4.570 0.000 0.000 0.309 53 c C -0.439 173.923 174.090 0.454 0.000 1.110 53 c CA -1.041 55.497 56.329 0.349 0.000 1.485 53 c CB -1.008 41.595 42.510 0.155 0.000 1.949 53 c HN 0.624 nan 8.230 nan 0.000 0.419 54 L N 6.393 127.909 121.223 0.488 0.000 2.289 54 L HA 0.483 4.823 4.340 0.000 0.000 0.285 54 L C 1.431 178.585 176.870 0.474 0.000 1.049 54 L CA -0.423 54.690 54.840 0.455 0.000 0.804 54 L CB 1.227 43.580 42.059 0.491 0.000 1.195 54 L HN 0.701 nan 8.230 nan 0.000 0.428 55 R N 1.338 122.019 120.500 0.302 0.000 2.096 55 R HA -0.058 4.282 4.340 0.000 0.000 0.235 55 R C -0.074 176.444 176.300 0.364 0.000 1.127 55 R CA 1.213 57.459 56.100 0.243 0.000 0.968 55 R CB 0.003 30.332 30.300 0.048 0.000 0.861 55 R HN 0.512 nan 8.270 nan 0.000 0.440 56 K N 0.288 120.906 120.400 0.363 0.000 2.324 56 K HA 0.206 4.526 4.320 0.000 0.000 0.253 56 K C -1.286 175.489 176.600 0.291 0.000 0.932 56 K CA -0.741 55.747 56.287 0.336 0.000 0.799 56 K CB 2.036 34.644 32.500 0.180 0.000 1.154 56 K HN -0.158 nan 8.250 nan 0.000 0.425 57 F N 1.391 121.251 119.950 -0.149 0.000 2.385 57 F HA 0.474 5.001 4.527 0.000 0.000 0.336 57 F C -0.171 175.443 175.800 -0.310 0.000 1.100 57 F CA 0.144 57.815 58.000 -0.549 0.000 1.116 57 F CB 1.463 39.657 39.000 -1.343 0.000 1.166 57 F HN 0.449 nan 8.300 nan 0.000 0.511 58 S N 2.276 117.106 115.700 -1.450 0.000 2.542 58 S HA 0.226 4.696 4.470 0.000 0.000 0.276 58 S C 0.356 174.341 174.600 -1.024 0.000 1.148 58 S CA -0.074 57.576 58.200 -0.917 0.000 0.886 58 S CB 1.090 64.146 63.200 -0.241 0.000 1.109 58 S HN 0.925 nan 8.310 nan 0.000 0.458 59 T N 0.910 115.104 114.554 -0.600 0.000 3.035 59 T HA 0.119 4.470 4.350 0.000 0.000 0.268 59 T C 0.606 175.213 174.700 -0.154 0.000 1.109 59 T CA 0.838 62.773 62.100 -0.274 0.000 1.119 59 T CB -0.230 68.564 68.868 -0.123 0.000 0.900 59 T HN 0.411 nan 8.240 nan 0.000 0.503 60 M N 2.624 122.122 119.600 -0.170 0.000 1.962 60 M HA 0.388 4.868 4.480 0.000 0.000 0.227 60 M C -2.670 173.607 176.300 -0.039 0.000 0.890 60 M CA -3.058 52.105 55.300 -0.227 0.000 0.843 60 M CB 1.922 34.282 32.600 -0.401 0.000 1.894 60 M HN -0.215 nan 8.290 nan 0.000 0.359 61 P HA 0.156 nan 4.420 nan 0.000 0.253 61 P C -0.706 176.783 177.300 0.314 0.000 1.281 61 P CA 0.411 63.634 63.100 0.206 0.000 0.792 61 P CB -0.524 31.351 31.700 0.291 0.000 1.193 62 F N -0.406 119.681 119.950 0.228 0.000 2.685 62 F HA 0.711 5.238 4.527 0.000 0.000 0.315 62 F C -1.597 174.395 175.800 0.321 0.000 1.126 62 F CA -1.868 56.261 58.000 0.214 0.000 0.950 62 F CB 0.513 39.617 39.000 0.172 0.000 1.360 62 F HN -0.265 nan 8.300 nan 0.000 0.469 63 L N 0.405 121.906 121.223 0.463 0.000 2.341 63 L HA 0.936 5.276 4.340 0.000 0.000 0.254 63 L C -1.223 175.917 176.870 0.450 0.000 1.040 63 L CA -1.462 53.595 54.840 0.362 0.000 0.837 63 L CB 1.638 43.823 42.059 0.209 0.000 1.425 63 L HN 0.861 nan 8.230 nan 0.000 0.414 64 F N -1.817 118.266 119.950 0.222 0.000 2.588 64 F HA 0.927 5.454 4.527 0.000 0.000 0.314 64 F C -0.840 175.026 175.800 0.109 0.000 1.069 64 F CA -1.266 56.836 58.000 0.171 0.000 0.931 64 F CB 1.412 40.515 39.000 0.172 0.000 1.260 64 F HN 0.662 nan 8.300 nan 0.000 0.465 65 c N 2.555 121.295 118.600 0.234 0.000 2.563 65 c HA 0.670 5.240 4.570 0.000 0.000 0.314 65 c C -0.316 173.879 174.090 0.174 0.000 1.199 65 c CA -0.681 55.713 56.329 0.109 0.000 1.564 65 c CB 1.224 43.774 42.510 0.066 0.000 2.173 65 c HN 0.975 nan 8.230 nan 0.000 0.485 66 N N 0.512 119.286 118.700 0.123 0.000 2.563 66 N HA 0.369 5.109 4.740 0.000 0.000 0.288 66 N C 0.356 175.908 175.510 0.071 0.000 1.246 66 N CA -1.037 52.086 53.050 0.121 0.000 0.946 66 N CB 0.319 38.883 38.487 0.127 0.000 1.213 66 N HN 0.672 nan 8.380 nan 0.000 0.578 67 I N -0.831 119.776 120.570 0.061 0.000 2.756 67 I HA -0.092 4.078 4.170 0.000 0.000 0.262 67 I C 0.311 176.448 176.117 0.032 0.000 1.225 67 I CA 0.817 62.142 61.300 0.042 0.000 1.472 67 I CB -0.195 37.827 38.000 0.036 0.000 1.094 67 I HN 0.390 nan 8.210 nan 0.000 0.454 68 N N 1.769 120.489 118.700 0.033 0.000 2.314 68 N HA -0.051 4.689 4.740 0.000 0.000 0.200 68 N C 0.219 175.740 175.510 0.018 0.000 1.135 68 N CA 0.201 53.265 53.050 0.023 0.000 0.835 68 N CB -0.293 38.208 38.487 0.022 0.000 0.989 68 N HN 0.274 nan 8.380 nan 0.000 0.478 69 N N -0.062 118.651 118.700 0.021 0.000 2.758 69 N HA -0.174 4.567 4.740 0.000 0.000 0.248 69 N C -1.612 173.901 175.510 0.004 0.000 1.076 69 N CA 0.296 53.354 53.050 0.014 0.000 0.696 69 N CB -1.244 37.248 38.487 0.009 0.000 0.979 69 N HN -0.077 nan 8.380 nan 0.000 0.550 70 V N 0.633 120.549 119.914 0.003 0.000 2.540 70 V HA 0.534 4.654 4.120 0.000 0.000 0.302 70 V C 0.396 176.462 176.094 -0.046 0.000 1.035 70 V CA -0.733 61.556 62.300 -0.017 0.000 0.873 70 V CB 1.811 33.628 31.823 -0.011 0.000 0.992 70 V HN 0.369 nan 8.190 nan 0.000 0.428 71 c N 4.229 122.779 118.600 -0.083 0.000 2.454 71 c HA 0.613 5.183 4.570 0.000 0.000 0.336 71 c C 0.074 174.011 174.090 -0.255 0.000 1.189 71 c CA -0.862 55.368 56.329 -0.165 0.000 1.877 71 c CB 1.415 43.864 42.510 -0.101 0.000 2.348 71 c HN 0.906 nan 8.230 nan 0.000 0.508 72 N N 0.797 119.173 118.700 -0.540 0.000 2.258 72 N HA 0.504 5.244 4.740 0.000 0.000 0.299 72 N C -1.993 173.289 175.510 -0.380 0.000 1.047 72 N CA -0.263 52.487 53.050 -0.499 0.000 0.814 72 N CB 1.619 39.700 38.487 -0.677 0.000 1.413 72 N HN 0.645 nan 8.380 nan 0.000 0.478 73 F N 3.492 123.276 119.950 -0.277 0.000 2.449 73 F HA 0.545 5.072 4.527 0.000 0.000 0.342 73 F C 0.783 176.502 175.800 -0.135 0.000 1.127 73 F CA -0.104 57.783 58.000 -0.188 0.000 0.975 73 F CB 0.870 39.787 39.000 -0.138 0.000 1.146 73 F HN 0.741 nan 8.300 nan 0.000 0.444 74 A N 3.323 125.672 122.820 -0.786 0.000 2.910 74 A HA -0.291 4.030 4.320 0.000 0.000 0.267 74 A C 1.581 178.955 177.584 -0.350 0.000 1.310 74 A CA 1.558 53.161 52.037 -0.723 0.000 0.934 74 A CB -2.335 15.956 19.000 -1.181 0.000 1.057 74 A HN 0.762 nan 8.150 nan 0.000 0.742 75 S N -1.506 114.080 115.700 -0.190 0.000 2.470 75 S HA 0.075 4.545 4.470 0.000 0.000 0.225 75 S C 1.373 175.950 174.600 -0.038 0.000 1.006 75 S CA 0.963 59.107 58.200 -0.094 0.000 0.934 75 S CB 0.080 63.251 63.200 -0.049 0.000 0.778 75 S HN 0.763 nan 8.310 nan 0.000 0.517 76 R N 1.107 121.622 120.500 0.025 0.000 2.465 76 R HA 0.322 4.663 4.340 0.000 0.000 0.198 76 R C -0.716 175.543 176.300 -0.067 0.000 1.188 76 R CA -0.248 55.868 56.100 0.028 0.000 1.080 76 R CB 0.153 30.527 30.300 0.125 0.000 1.862 76 R HN 0.083 nan 8.270 nan 0.000 0.517 77 N N 0.479 119.130 118.700 -0.082 0.000 2.886 77 N HA 0.207 4.948 4.740 0.000 0.000 0.285 77 N C -1.774 173.602 175.510 -0.223 0.000 1.706 77 N CA -0.169 52.768 53.050 -0.187 0.000 0.904 77 N CB 0.828 39.214 38.487 -0.170 0.000 1.224 77 N HN 0.274 nan 8.380 nan 0.000 0.488 78 D N 0.150 120.447 120.400 -0.172 0.000 2.440 78 D HA 0.381 5.021 4.640 0.000 0.000 0.258 78 D C -0.404 175.828 176.300 -0.114 0.000 1.092 78 D CA -0.028 53.980 54.000 0.013 0.000 1.016 78 D CB 1.086 42.008 40.800 0.203 0.000 1.141 78 D HN 0.088 nan 8.370 nan 0.000 0.552 79 Y N -0.813 119.571 120.300 0.139 0.000 2.605 79 Y HA 0.481 5.031 4.550 0.000 0.000 0.343 79 Y C 0.185 176.078 175.900 -0.011 0.000 1.036 79 Y CA -1.046 57.035 58.100 -0.031 0.000 1.065 79 Y CB 1.739 40.095 38.460 -0.172 0.000 1.288 79 Y HN 0.222 nan 8.280 nan 0.000 0.481 80 S N -0.055 115.608 115.700 -0.061 0.000 2.541 80 S HA 0.799 5.269 4.470 0.000 0.000 0.280 80 S C -1.944 172.437 174.600 -0.365 0.000 1.112 80 S CA -0.821 57.338 58.200 -0.068 0.000 0.925 80 S CB 1.241 64.547 63.200 0.177 0.000 1.067 80 S HN 0.485 nan 8.310 nan 0.000 0.479 81 Y N 0.218 120.272 120.300 -0.409 0.000 2.462 81 Y HA 0.714 5.264 4.550 0.000 0.000 0.346 81 Y C -1.046 174.632 175.900 -0.370 0.000 0.976 81 Y CA -0.642 57.309 58.100 -0.249 0.000 1.044 81 Y CB 1.584 39.734 38.460 -0.516 0.000 1.230 81 Y HN 0.803 nan 8.280 nan 0.000 0.455 82 W N 2.923 124.390 121.300 0.279 0.000 2.936 82 W HA 0.659 5.319 4.660 0.000 0.000 0.338 82 W C -1.160 175.516 176.519 0.263 0.000 1.121 82 W CA -0.936 56.566 57.345 0.262 0.000 1.209 82 W CB 1.080 30.721 29.460 0.302 0.000 1.420 82 W HN 0.237 nan 8.180 nan 0.000 0.516 83 L N 2.996 124.461 121.223 0.403 0.000 2.483 83 L HA 0.238 4.578 4.340 0.000 0.000 0.276 83 L C 0.918 177.980 176.870 0.321 0.000 1.213 83 L CA 0.366 55.383 54.840 0.294 0.000 0.843 83 L CB 0.365 42.512 42.059 0.147 0.000 1.107 83 L HN 0.621 nan 8.230 nan 0.000 0.487 84 S N 0.228 116.090 115.700 0.269 0.000 2.726 84 S HA 0.710 5.180 4.470 0.000 0.000 0.308 84 S C -0.209 174.503 174.600 0.188 0.000 1.115 84 S CA -0.548 57.805 58.200 0.255 0.000 0.965 84 S CB 1.940 65.334 63.200 0.323 0.000 1.145 84 S HN 0.677 nan 8.310 nan 0.000 0.532 85 T N -2.527 112.125 114.554 0.163 0.000 2.893 85 T HA 0.586 4.936 4.350 0.000 0.000 0.279 85 T C -2.383 172.350 174.700 0.055 0.000 0.991 85 T CA -1.842 60.301 62.100 0.072 0.000 0.950 85 T CB 0.286 69.155 68.868 0.001 0.000 1.223 85 T HN 0.372 nan 8.240 nan 0.000 0.585 86 P HA 0.183 nan 4.420 nan 0.000 0.245 86 P C 0.013 177.280 177.300 -0.056 0.000 1.212 86 P CA 0.080 63.163 63.100 -0.029 0.000 0.774 86 P CB -0.103 31.573 31.700 -0.040 0.000 0.999 87 E N 2.736 122.870 120.200 -0.110 0.000 2.694 87 E HA -0.029 4.321 4.350 0.000 0.000 0.250 87 E C -1.794 174.762 176.600 -0.074 0.000 0.963 87 E CA -1.728 54.523 56.400 -0.249 0.000 0.949 87 E CB -0.362 28.904 29.700 -0.722 0.000 0.911 87 E HN 0.214 nan 8.360 nan 0.000 0.500 88 P HA -0.062 nan 4.420 nan 0.000 0.268 88 P C -0.342 177.081 177.300 0.204 0.000 1.205 88 P CA 0.211 63.329 63.100 0.030 0.000 0.771 88 P CB 0.413 32.108 31.700 -0.009 0.000 0.858 89 M N 3.154 122.848 119.600 0.158 0.000 2.238 89 M HA 0.229 4.709 4.480 0.000 0.000 0.350 89 M C -1.986 174.396 176.300 0.137 0.000 1.321 89 M CA -1.589 53.838 55.300 0.210 0.000 1.097 89 M CB -0.933 31.680 32.600 0.022 0.000 1.713 89 M HN 0.166 nan 8.290 nan 0.000 0.455 90 P HA -0.045 nan 4.420 nan 0.000 0.263 90 P C 0.486 177.808 177.300 0.037 0.000 1.168 90 P CA 0.147 63.303 63.100 0.093 0.000 0.759 90 P CB 0.433 32.175 31.700 0.069 0.000 0.782 91 M N 3.310 122.926 119.600 0.028 0.000 2.195 91 M HA -0.187 4.294 4.480 0.000 0.000 0.260 91 M C 1.829 178.132 176.300 0.004 0.000 1.066 91 M CA 2.041 57.347 55.300 0.010 0.000 1.089 91 M CB -0.955 31.650 32.600 0.008 0.000 1.377 91 M HN 0.441 nan 8.290 nan 0.000 0.411 92 S N -1.124 114.580 115.700 0.006 0.000 2.447 92 S HA -0.112 4.358 4.470 0.000 0.000 0.233 92 S C 1.398 175.994 174.600 -0.006 0.000 1.006 92 S CA 1.106 59.306 58.200 0.001 0.000 0.957 92 S CB -0.537 62.664 63.200 0.002 0.000 0.773 92 S HN 0.651 nan 8.310 nan 0.000 0.507 93 M N -0.883 118.709 119.600 -0.013 0.000 2.908 93 M HA -0.193 4.288 4.480 0.000 0.000 0.191 93 M C 0.380 176.652 176.300 -0.047 0.000 0.619 93 M CA 0.556 55.837 55.300 -0.033 0.000 0.709 93 M CB -2.375 30.210 32.600 -0.025 0.000 2.554 93 M HN 0.583 nan 8.290 nan 0.000 0.356 94 A N 0.241 123.041 122.820 -0.034 0.000 2.302 94 A HA 0.701 5.021 4.320 0.000 0.000 0.285 94 A C -2.111 175.439 177.584 -0.057 0.000 1.105 94 A CA -1.093 50.927 52.037 -0.028 0.000 0.816 94 A CB 0.090 19.084 19.000 -0.011 0.000 1.067 94 A HN 0.080 nan 8.150 nan 0.000 0.489 95 P HA 0.144 nan 4.420 nan 0.000 0.265 95 P C -0.814 176.439 177.300 -0.077 0.000 1.187 95 P CA 0.565 63.637 63.100 -0.047 0.000 0.766 95 P CB 0.241 31.968 31.700 0.044 0.000 0.820 96 I N 1.901 122.384 120.570 -0.146 0.000 2.428 96 I HA 0.402 4.572 4.170 0.000 0.000 0.296 96 I C 0.869 176.928 176.117 -0.098 0.000 0.985 96 I CA -0.129 61.080 61.300 -0.152 0.000 1.260 96 I CB 1.431 39.230 38.000 -0.335 0.000 1.389 96 I HN 0.355 nan 8.210 nan 0.000 0.484 97 T N 1.255 115.777 114.554 -0.053 0.000 2.887 97 T HA 0.753 5.104 4.350 0.000 0.000 0.292 97 T C 0.439 175.125 174.700 -0.022 0.000 1.087 97 T CA -0.181 61.900 62.100 -0.032 0.000 1.009 97 T CB 1.516 70.373 68.868 -0.018 0.000 1.203 97 T HN 1.058 nan 8.240 nan 0.000 0.518 98 G N 1.525 110.318 108.800 -0.012 0.000 2.627 98 G HA2 -0.382 3.578 3.960 0.000 0.000 0.312 98 G HA3 -0.382 3.578 3.960 0.000 0.000 0.312 98 G C 0.787 175.671 174.900 -0.026 0.000 1.299 98 G CA 1.159 46.254 45.100 -0.009 0.000 0.989 98 G HN 1.182 nan 8.290 nan 0.000 0.547 99 E N 1.059 121.245 120.200 -0.022 0.000 2.267 99 E HA -0.079 4.271 4.350 0.000 0.000 0.197 99 E C 2.246 178.829 176.600 -0.029 0.000 0.998 99 E CA 1.962 58.341 56.400 -0.034 0.000 0.830 99 E CB -0.588 29.100 29.700 -0.020 0.000 0.751 99 E HN 0.601 nan 8.360 nan 0.000 0.491 100 N N -0.649 118.049 118.700 -0.002 0.000 2.520 100 N HA -0.037 4.703 4.740 0.000 0.000 0.185 100 N C 1.318 176.896 175.510 0.113 0.000 1.068 100 N CA 0.813 53.892 53.050 0.049 0.000 0.911 100 N CB 0.003 38.523 38.487 0.055 0.000 0.961 100 N HN 0.259 nan 8.380 nan 0.000 0.446 101 I N 0.339 120.910 120.570 0.002 0.000 2.500 101 I HA -0.154 4.016 4.170 0.000 0.000 0.252 101 I C 2.506 178.572 176.117 -0.086 0.000 1.142 101 I CA 0.461 61.734 61.300 -0.044 0.000 1.451 101 I CB -0.134 37.735 38.000 -0.219 0.000 1.093 101 I HN 0.126 nan 8.210 nan 0.000 0.430 102 R N 1.748 122.131 120.500 -0.194 0.000 2.113 102 R HA -0.191 4.149 4.340 0.000 0.000 0.244 102 R C -0.562 175.656 176.300 -0.137 0.000 1.142 102 R CA 2.169 58.127 56.100 -0.236 0.000 0.953 102 R CB -1.354 28.851 30.300 -0.158 0.000 0.860 102 R HN 0.241 nan 8.270 nan 0.000 0.438 103 P HA -0.142 nan 4.420 nan 0.000 0.231 103 P C 0.438 177.536 177.300 -0.335 0.000 1.158 103 P CA 1.246 64.201 63.100 -0.241 0.000 0.763 103 P CB -0.117 31.381 31.700 -0.336 0.000 0.805 104 F N -0.592 119.295 119.950 -0.105 0.000 2.746 104 F HA 0.145 4.672 4.527 0.000 0.000 0.297 104 F C 1.357 177.125 175.800 -0.053 0.000 1.113 104 F CA -0.047 57.916 58.000 -0.062 0.000 1.367 104 F CB 0.055 39.000 39.000 -0.091 0.000 1.111 104 F HN -0.238 nan 8.300 nan 0.000 0.590 105 I N 0.344 120.932 120.570 0.031 0.000 2.325 105 I HA 0.113 4.283 4.170 0.000 0.000 0.291 105 I C 0.724 176.942 176.117 0.169 0.000 1.019 105 I CA -0.609 60.722 61.300 0.052 0.000 1.302 105 I CB 0.676 38.531 38.000 -0.243 0.000 1.401 105 I HN -0.148 nan 8.210 nan 0.000 0.485 106 S N 7.259 123.105 115.700 0.244 0.000 2.572 106 S HA 0.266 4.736 4.470 0.000 0.000 0.279 106 S C 0.305 175.066 174.600 0.268 0.000 1.341 106 S CA -0.329 58.009 58.200 0.229 0.000 1.043 106 S CB 0.548 63.895 63.200 0.244 0.000 0.887 106 S HN 0.448 nan 8.310 nan 0.000 0.516 107 R N 1.247 121.842 120.500 0.159 0.000 2.674 107 R HA 0.659 4.999 4.340 0.000 0.000 0.266 107 R C -0.230 176.137 176.300 0.112 0.000 1.016 107 R CA -0.520 55.627 56.100 0.078 0.000 1.062 107 R CB 0.735 31.014 30.300 -0.036 0.000 1.142 107 R HN 0.899 nan 8.270 nan 0.000 0.517 108 c N -1.946 116.691 118.600 0.061 0.000 3.291 108 c HA 0.960 5.530 4.570 0.000 0.000 0.316 108 c C -0.592 173.463 174.090 -0.058 0.000 1.391 108 c CA -1.222 55.074 56.329 -0.055 0.000 1.394 108 c CB 1.483 43.913 42.510 -0.132 0.000 1.744 108 c HN 0.835 nan 8.230 nan 0.000 0.461 109 A N 0.530 123.237 122.820 -0.189 0.000 2.414 109 A HA 0.831 5.151 4.320 0.000 0.000 0.306 109 A C -1.237 176.122 177.584 -0.375 0.000 1.054 109 A CA -0.453 51.409 52.037 -0.292 0.000 0.724 109 A CB 1.376 20.268 19.000 -0.179 0.000 1.267 109 A HN 1.388 nan 8.150 nan 0.000 0.418 110 V N 1.183 120.761 119.914 -0.561 0.000 2.417 110 V HA 0.495 4.615 4.120 0.000 0.000 0.291 110 V C -0.407 175.499 176.094 -0.313 0.000 1.024 110 V CA -0.386 61.631 62.300 -0.472 0.000 0.861 110 V CB 0.942 32.271 31.823 -0.822 0.000 0.985 110 V HN 1.047 nan 8.190 nan 0.000 0.436 111 c N 3.319 121.836 118.600 -0.139 0.000 2.707 111 c HA 0.573 5.143 4.570 0.000 0.000 0.313 111 c C 0.024 174.114 174.090 -0.001 0.000 1.209 111 c CA -1.043 55.247 56.329 -0.065 0.000 1.635 111 c CB 1.535 44.033 42.510 -0.020 0.000 2.206 111 c HN 0.917 nan 8.230 nan 0.000 0.485 112 E N 1.101 121.309 120.200 0.013 0.000 2.227 112 E HA 0.602 4.953 4.350 0.000 0.000 0.282 112 E C -0.485 176.156 176.600 0.067 0.000 1.015 112 E CA -0.082 56.342 56.400 0.040 0.000 0.823 112 E CB 1.042 30.754 29.700 0.021 0.000 1.081 112 E HN 0.864 nan 8.360 nan 0.000 0.396 113 A N 4.939 127.830 122.820 0.119 0.000 2.356 113 A HA 0.508 4.828 4.320 0.000 0.000 0.323 113 A C -2.053 175.659 177.584 0.213 0.000 1.119 113 A CA -1.395 50.728 52.037 0.144 0.000 0.790 113 A CB 1.186 20.275 19.000 0.149 0.000 1.273 113 A HN 0.632 nan 8.150 nan 0.000 0.452 114 P HA 0.158 nan 4.420 nan 0.000 0.233 114 P C 0.315 177.795 177.300 0.300 0.000 1.167 114 P CA 1.504 64.717 63.100 0.187 0.000 0.770 114 P CB 0.383 32.133 31.700 0.084 0.000 0.837 115 A N -1.092 121.847 122.820 0.199 0.000 2.557 115 A HA 0.628 4.948 4.320 0.000 0.000 0.292 115 A C -0.284 176.994 177.584 -0.510 0.000 1.139 115 A CA -0.741 51.172 52.037 -0.207 0.000 0.665 115 A CB 0.499 19.324 19.000 -0.292 0.000 1.285 115 A HN -0.215 nan 8.150 nan 0.000 0.433 116 M N 1.034 120.109 119.600 -0.875 0.000 2.250 116 M HA 0.370 4.851 4.480 0.000 0.000 0.325 116 M C 0.150 176.367 176.300 -0.139 0.000 1.084 116 M CA 0.136 55.112 55.300 -0.540 0.000 1.161 116 M CB 0.250 32.602 32.600 -0.414 0.000 1.481 116 M HN 0.942 nan 8.290 nan 0.000 0.449 117 V N 1.184 121.123 119.914 0.041 0.000 3.001 117 V HA 0.917 5.038 4.120 0.000 0.000 0.314 117 V C -0.672 175.498 176.094 0.125 0.000 1.099 117 V CA -1.038 61.341 62.300 0.132 0.000 0.989 117 V CB 2.220 34.050 31.823 0.013 0.000 1.040 117 V HN 1.074 nan 8.190 nan 0.000 0.434 118 M N 2.150 121.768 119.600 0.031 0.000 2.773 118 M HA 0.985 5.465 4.480 0.000 0.000 0.270 118 M C -1.183 174.996 176.300 -0.201 0.000 1.238 118 M CA -0.622 54.608 55.300 -0.117 0.000 0.832 118 M CB 1.904 34.327 32.600 -0.295 0.000 1.672 118 M HN 1.275 nan 8.290 nan 0.000 0.480 119 A N 1.328 124.031 122.820 -0.196 0.000 2.355 119 A HA 0.905 5.225 4.320 0.000 0.000 0.324 119 A C -0.693 176.708 177.584 -0.305 0.000 1.117 119 A CA -0.585 51.294 52.037 -0.263 0.000 0.785 119 A CB 1.592 20.478 19.000 -0.190 0.000 1.254 119 A HN 1.479 nan 8.150 nan 0.000 0.453 120 V N -0.423 119.252 119.914 -0.398 0.000 2.914 120 V HA 0.722 4.842 4.120 0.000 0.000 0.314 120 V C -0.787 175.025 176.094 -0.471 0.000 1.084 120 V CA -0.759 61.353 62.300 -0.313 0.000 0.963 120 V CB 1.789 33.476 31.823 -0.226 0.000 1.025 120 V HN 0.894 nan 8.190 nan 0.000 0.432 121 H N 2.151 121.198 119.070 -0.039 0.000 2.600 121 H HA 0.446 5.002 4.556 0.000 0.000 0.357 121 H C 0.558 175.878 175.328 -0.012 0.000 1.106 121 H CA 0.148 56.194 56.048 -0.004 0.000 1.193 121 H CB 2.467 32.242 29.762 0.023 0.000 1.594 121 H HN 0.900 nan 8.280 nan 0.000 0.526 122 S N 1.588 117.339 115.700 0.086 0.000 2.458 122 S HA -0.082 4.388 4.470 0.000 0.000 0.223 122 S C 0.681 175.312 174.600 0.052 0.000 1.019 122 S CA 0.157 58.382 58.200 0.041 0.000 0.937 122 S CB 0.197 63.402 63.200 0.008 0.000 0.788 122 S HN 0.744 nan 8.310 nan 0.000 0.511 123 Q N 1.195 121.045 119.800 0.084 0.000 2.494 123 Q HA -0.157 4.183 4.340 0.000 0.000 0.266 123 Q C 0.008 176.029 176.000 0.035 0.000 1.053 123 Q CA 0.990 56.832 55.803 0.065 0.000 1.029 123 Q CB -2.451 26.311 28.738 0.041 0.000 1.423 123 Q HN 0.925 nan 8.270 nan 0.000 0.516 124 T N -3.809 110.761 114.554 0.027 0.000 2.778 124 T HA 0.661 5.011 4.350 0.000 0.000 0.293 124 T C 0.798 175.491 174.700 -0.011 0.000 1.144 124 T CA -0.482 61.618 62.100 -0.000 0.000 1.010 124 T CB 0.950 69.812 68.868 -0.010 0.000 1.325 124 T HN 0.335 nan 8.240 nan 0.000 0.515 125 I N -1.653 118.896 120.570 -0.035 0.000 3.444 125 I HA 0.206 4.376 4.170 0.000 0.000 0.287 125 I C 0.549 176.638 176.117 -0.047 0.000 1.302 125 I CA -0.188 61.083 61.300 -0.048 0.000 1.368 125 I CB -0.363 37.594 38.000 -0.072 0.000 1.048 125 I HN 0.431 nan 8.210 nan 0.000 0.487 126 Q N 1.416 121.194 119.800 -0.038 0.000 2.205 126 Q HA 0.449 4.790 4.340 0.000 0.000 0.249 126 Q C -0.424 175.551 176.000 -0.043 0.000 0.948 126 Q CA -1.076 54.705 55.803 -0.038 0.000 0.895 126 Q CB 2.535 31.256 28.738 -0.028 0.000 1.249 126 Q HN 0.181 nan 8.270 nan 0.000 0.458 127 I N 3.788 124.331 120.570 -0.046 0.000 2.452 127 I HA 0.130 4.300 4.170 0.000 0.000 0.287 127 I C -1.843 174.247 176.117 -0.045 0.000 1.079 127 I CA -2.303 58.966 61.300 -0.052 0.000 1.387 127 I CB -0.175 37.797 38.000 -0.046 0.000 1.404 127 I HN 0.305 nan 8.210 nan 0.000 0.522 128 P HA 0.247 nan 4.420 nan 0.000 0.276 128 P C -2.639 174.623 177.300 -0.064 0.000 1.230 128 P CA -1.262 61.805 63.100 -0.055 0.000 0.776 128 P CB 0.294 31.954 31.700 -0.067 0.000 0.888 129 P HA 0.097 nan 4.420 nan 0.000 0.274 129 P C -0.167 177.093 177.300 -0.068 0.000 1.231 129 P CA -0.283 62.789 63.100 -0.047 0.000 0.790 129 P CB 0.704 32.385 31.700 -0.031 0.000 0.951 130 c N 3.292 121.862 118.600 -0.050 0.000 2.676 130 c HA 0.202 4.772 4.570 0.000 0.000 0.416 130 c C -1.538 172.516 174.090 -0.059 0.000 1.299 130 c CA -0.482 55.812 56.329 -0.058 0.000 2.048 130 c CB -1.020 41.502 42.510 0.019 0.000 2.713 130 c HN 0.557 nan 8.230 nan 0.000 0.624 131 P HA 0.047 nan 4.420 nan 0.000 0.270 131 P C -0.390 176.937 177.300 0.046 0.000 1.227 131 P CA 0.082 63.083 63.100 -0.166 0.000 0.788 131 P CB 0.338 31.744 31.700 -0.489 0.000 0.926 132 S N 0.872 116.611 115.700 0.065 0.000 2.596 132 S HA 0.263 4.733 4.470 0.000 0.000 0.298 132 S C 1.344 176.110 174.600 0.277 0.000 1.255 132 S CA 0.937 59.213 58.200 0.126 0.000 1.083 132 S CB -1.684 61.563 63.200 0.078 0.000 0.837 132 S HN 0.879 nan 8.310 nan 0.000 0.499 133 G N 3.963 112.884 108.800 0.202 0.000 2.176 133 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 133 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 133 G C -0.334 174.589 174.900 0.039 0.000 0.979 133 G CA 0.123 45.296 45.100 0.122 0.000 0.641 133 G HN 0.638 nan 8.290 nan 0.000 0.530 134 W N 1.111 122.380 121.300 -0.051 0.000 2.689 134 W HA 0.738 5.399 4.660 0.001 0.000 0.340 134 W C 0.517 177.001 176.519 -0.058 0.000 1.060 134 W CA -0.309 56.998 57.345 -0.064 0.000 1.218 134 W CB 1.743 31.155 29.460 -0.080 0.000 1.410 134 W HN 0.585 nan 8.180 nan 0.000 0.528 135 S N 0.276 116.053 115.700 0.127 0.000 2.568 135 S HA 0.649 5.120 4.470 0.000 0.000 0.302 135 S C -0.352 174.278 174.600 0.049 0.000 1.082 135 S CA -0.873 57.367 58.200 0.066 0.000 1.009 135 S CB 1.687 64.902 63.200 0.024 0.000 1.069 135 S HN 0.393 nan 8.310 nan 0.000 0.500 136 S N 0.816 116.532 115.700 0.027 0.000 2.549 136 S HA 0.318 4.788 4.470 0.000 0.000 0.283 136 S C 0.647 175.254 174.600 0.011 0.000 1.320 136 S CA -0.664 57.537 58.200 0.001 0.000 1.058 136 S CB -0.410 62.797 63.200 0.012 0.000 0.882 136 S HN 0.683 nan 8.310 nan 0.000 0.498 137 L N 3.035 124.235 121.223 -0.038 0.000 2.445 137 L HA 0.417 4.757 4.340 0.000 0.000 0.207 137 L C 0.036 177.059 176.870 0.256 0.000 1.053 137 L CA -0.089 54.783 54.840 0.053 0.000 0.841 137 L CB 0.153 42.167 42.059 -0.074 0.000 1.074 137 L HN 0.879 nan 8.230 nan 0.000 0.479 138 W N 0.364 121.687 121.300 0.038 0.000 2.982 138 W HA 0.545 5.205 4.660 0.000 0.000 0.344 138 W C -1.712 174.821 176.519 0.023 0.000 1.215 138 W CA -1.745 55.623 57.345 0.037 0.000 1.182 138 W CB -0.001 29.492 29.460 0.055 0.000 1.437 138 W HN -0.066 nan 8.180 nan 0.000 0.570 139 I N 0.696 121.496 120.570 0.385 0.000 2.797 139 I HA 1.099 5.270 4.170 0.000 0.000 0.307 139 I C 0.146 176.444 176.117 0.303 0.000 1.033 139 I CA -0.735 60.690 61.300 0.209 0.000 1.071 139 I CB 1.956 39.996 38.000 0.066 0.000 1.255 139 I HN 1.031 nan 8.210 nan 0.000 0.445 140 G N 2.276 111.161 108.800 0.141 0.000 2.588 140 G HA2 0.494 4.454 3.960 0.000 0.000 0.281 140 G HA3 0.494 4.454 3.960 0.000 0.000 0.281 140 G C -2.265 172.556 174.900 -0.132 0.000 1.223 140 G CA -0.634 44.558 45.100 0.154 0.000 0.871 140 G HN 0.586 nan 8.290 nan 0.000 0.492 141 Y N 0.491 121.022 120.300 0.386 0.000 2.409 141 Y HA 0.548 5.098 4.550 0.000 0.000 0.343 141 Y C 0.422 176.724 175.900 0.671 0.000 0.973 141 Y CA -0.683 57.696 58.100 0.465 0.000 1.064 141 Y CB 2.534 41.266 38.460 0.453 0.000 1.207 141 Y HN 0.308 nan 8.280 nan 0.000 0.452 142 S N 3.985 120.141 115.700 0.761 0.000 2.437 142 S HA 0.092 4.562 4.470 0.000 0.000 0.304 142 S C -0.787 174.233 174.600 0.699 0.000 1.167 142 S CA -0.194 58.420 58.200 0.689 0.000 1.106 142 S CB -0.711 62.790 63.200 0.503 0.000 1.099 142 S HN 0.411 nan 8.310 nan 0.000 0.524 143 F N 4.643 124.748 119.950 0.257 0.000 2.391 143 F HA 0.412 4.939 4.527 0.000 0.000 0.359 143 F C 0.619 176.323 175.800 -0.161 0.000 1.122 143 F CA -0.976 56.865 58.000 -0.264 0.000 1.120 143 F CB 0.544 39.316 39.000 -0.380 0.000 1.142 143 F HN 0.301 nan 8.300 nan 0.000 0.483 144 V N 5.918 125.576 119.914 -0.427 0.000 2.627 144 V HA 0.139 4.259 4.120 0.000 0.000 0.239 144 V C 0.589 176.314 176.094 -0.615 0.000 1.077 144 V CA 1.331 63.385 62.300 -0.410 0.000 1.103 144 V CB -0.384 31.316 31.823 -0.205 0.000 0.802 144 V HN 0.788 nan 8.190 nan 0.000 0.482 145 M N -0.238 118.969 119.600 -0.655 0.000 3.331 145 M HA 0.607 5.087 4.480 0.000 0.000 0.281 145 M C -1.502 174.544 176.300 -0.423 0.000 1.338 145 M CA -0.789 54.082 55.300 -0.715 0.000 0.827 145 M CB 2.354 34.545 32.600 -0.682 0.000 1.674 145 M HN 0.314 nan 8.290 nan 0.000 0.477 146 H N -1.338 117.553 119.070 -0.299 0.000 3.003 146 H HA 0.766 5.323 4.556 0.000 0.000 0.327 146 H C -2.002 173.283 175.328 -0.072 0.000 1.353 146 H CA -0.340 55.732 56.048 0.040 0.000 1.142 146 H CB 1.750 31.400 29.762 -0.186 0.000 1.864 146 H HN 1.004 nan 8.280 nan 0.000 0.529 147 T N -1.627 113.143 114.554 0.359 0.000 2.900 147 T HA 0.612 4.962 4.350 0.000 0.000 0.303 147 T C -0.418 174.502 174.700 0.368 0.000 1.142 147 T CA -0.283 61.945 62.100 0.214 0.000 1.007 147 T CB 2.691 71.711 68.868 0.254 0.000 1.156 147 T HN 0.708 nan 8.240 nan 0.000 0.490 148 S N 0.039 115.884 115.700 0.240 0.000 4.143 148 S HA 0.759 5.229 4.470 0.000 0.000 0.215 148 S C -0.074 174.619 174.600 0.154 0.000 1.163 148 S CA 0.048 58.422 58.200 0.290 0.000 1.458 148 S CB -0.102 63.378 63.200 0.467 0.000 1.636 148 S HN 1.491 nan 8.310 nan 0.000 0.716 149 A N 0.488 123.385 122.820 0.128 0.000 2.567 149 A HA 0.442 4.763 4.320 0.000 0.000 0.240 149 A C 1.395 178.957 177.584 -0.037 0.000 1.053 149 A CA 0.928 52.952 52.037 -0.021 0.000 0.755 149 A CB -1.490 17.341 19.000 -0.282 0.000 0.978 149 A HN 2.067 nan 8.150 nan 0.000 0.507 150 G N 1.212 110.019 108.800 0.011 0.000 2.180 150 G HA2 0.073 4.033 3.960 0.000 0.000 0.263 150 G HA3 0.073 4.033 3.960 0.000 0.000 0.263 150 G C 1.141 176.060 174.900 0.031 0.000 0.989 150 G CA 1.240 46.355 45.100 0.024 0.000 0.692 150 G HN 2.725 nan 8.290 nan 0.000 0.526 151 A N -2.157 120.695 122.820 0.054 0.000 2.847 151 A HA -0.174 4.146 4.320 0.000 0.000 0.263 151 A C 0.768 178.361 177.584 0.015 0.000 1.391 151 A CA 2.341 54.422 52.037 0.074 0.000 0.866 151 A CB -1.300 17.749 19.000 0.082 0.000 1.057 151 A HN 0.999 nan 8.150 nan 0.000 0.673 152 E N -0.653 119.545 120.200 -0.004 0.000 2.349 152 E HA 0.623 4.973 4.350 0.000 0.000 0.262 152 E C 0.747 177.273 176.600 -0.123 0.000 1.088 152 E CA 0.785 57.156 56.400 -0.047 0.000 0.899 152 E CB 1.426 31.128 29.700 0.004 0.000 1.044 152 E HN 1.206 nan 8.360 nan 0.000 0.420 153 G N -0.238 108.374 108.800 -0.314 0.000 2.428 153 G HA2 0.458 4.419 3.960 0.000 0.000 0.305 153 G HA3 0.458 4.419 3.960 0.000 0.000 0.305 153 G C -1.065 173.311 174.900 -0.874 0.000 1.260 153 G CA 0.127 44.770 45.100 -0.761 0.000 0.853 153 G HN 0.651 nan 8.290 nan 0.000 0.480 154 S N -2.320 112.635 115.700 -1.241 0.000 2.727 154 S HA 0.940 5.410 4.470 0.000 0.000 0.278 154 S C -0.119 173.839 174.600 -1.071 0.000 1.186 154 S CA 0.297 57.967 58.200 -0.884 0.000 0.836 154 S CB 1.402 64.233 63.200 -0.615 0.000 1.186 154 S HN 2.379 nan 8.310 nan 0.000 0.499 155 G N -0.558 107.862 108.800 -0.633 0.000 2.749 155 G HA2 0.636 4.596 3.960 0.000 0.000 0.300 155 G HA3 0.636 4.596 3.960 0.000 0.000 0.300 155 G C -2.078 172.611 174.900 -0.351 0.000 1.352 155 G CA -0.676 44.080 45.100 -0.573 0.000 0.789 155 G HN 0.602 nan 8.290 nan 0.000 0.509 156 Q N -0.610 118.994 119.800 -0.327 0.000 2.301 156 Q HA 0.678 5.018 4.340 0.000 0.000 0.267 156 Q C -0.224 175.696 176.000 -0.133 0.000 1.035 156 Q CA -0.888 54.808 55.803 -0.179 0.000 0.856 156 Q CB 2.044 30.703 28.738 -0.132 0.000 1.337 156 Q HN 0.815 nan 8.270 nan 0.000 0.450 157 A N 2.220 125.004 122.820 -0.061 0.000 2.354 157 A HA 0.286 4.606 4.320 0.000 0.000 0.281 157 A C 0.866 178.448 177.584 -0.002 0.000 1.174 157 A CA -0.269 51.742 52.037 -0.043 0.000 0.828 157 A CB -0.096 18.895 19.000 -0.015 0.000 1.099 157 A HN 0.815 nan 8.150 nan 0.000 0.516 158 L N 2.107 123.315 121.223 -0.024 0.000 2.456 158 L HA -0.149 4.191 4.340 0.000 0.000 0.224 158 L C 2.389 179.357 176.870 0.163 0.000 1.148 158 L CA 1.186 56.045 54.840 0.032 0.000 0.825 158 L CB -0.185 41.800 42.059 -0.125 0.000 0.937 158 L HN 0.838 nan 8.230 nan 0.000 0.450 159 A N -1.432 121.424 122.820 0.061 0.000 2.238 159 A HA 0.071 4.391 4.320 0.000 0.000 0.210 159 A C 1.216 178.808 177.584 0.013 0.000 1.179 159 A CA 0.177 52.226 52.037 0.020 0.000 0.827 159 A CB 0.031 19.017 19.000 -0.022 0.000 0.856 159 A HN 0.277 nan 8.150 nan 0.000 0.488 160 S N -0.409 115.324 115.700 0.054 0.000 2.578 160 S HA 0.451 4.921 4.470 0.000 0.000 0.283 160 S C -1.988 172.669 174.600 0.094 0.000 1.195 160 S CA -1.359 56.878 58.200 0.062 0.000 1.050 160 S CB 1.239 64.483 63.200 0.073 0.000 1.012 160 S HN 0.019 nan 8.310 nan 0.000 0.511 161 P HA 0.050 nan 4.420 nan 0.000 0.223 161 P C 1.364 178.865 177.300 0.335 0.000 1.144 161 P CA 0.951 64.133 63.100 0.136 0.000 0.783 161 P CB -0.195 31.570 31.700 0.108 0.000 0.771 162 G N 0.029 108.999 108.800 0.283 0.000 2.470 162 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 162 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 162 G C 1.397 176.485 174.900 0.314 0.000 1.121 162 G CA 0.942 46.224 45.100 0.304 0.000 0.766 162 G HN 0.417 nan 8.290 nan 0.000 0.553 163 S N -1.954 113.916 115.700 0.283 0.000 2.631 163 S HA 0.166 4.636 4.470 0.000 0.000 0.217 163 S C 0.610 175.499 174.600 0.483 0.000 0.958 163 S CA -0.178 58.213 58.200 0.319 0.000 0.920 163 S CB -0.209 63.147 63.200 0.261 0.000 0.776 163 S HN 0.174 nan 8.310 nan 0.000 0.517 164 c N 2.554 121.431 118.600 0.462 0.000 2.647 164 c HA 0.567 5.137 4.570 0.000 0.000 0.273 164 c C -0.254 174.197 174.090 0.600 0.000 1.088 164 c CA -1.122 55.505 56.329 0.496 0.000 1.529 164 c CB -1.344 41.352 42.510 0.309 0.000 1.810 164 c HN 0.622 nan 8.230 nan 0.000 0.422 165 L N 4.710 126.266 121.223 0.555 0.000 2.349 165 L HA 0.310 4.650 4.340 0.000 0.000 0.275 165 L C 1.361 178.501 176.870 0.450 0.000 1.115 165 L CA 0.149 55.248 54.840 0.432 0.000 0.820 165 L CB 1.127 43.384 42.059 0.331 0.000 1.135 165 L HN 0.651 nan 8.230 nan 0.000 0.445 166 E N 1.225 121.574 120.200 0.249 0.000 2.208 166 E HA -0.060 4.290 4.350 0.000 0.000 0.193 166 E C -0.271 176.515 176.600 0.309 0.000 0.988 166 E CA 0.718 57.248 56.400 0.216 0.000 0.828 166 E CB 0.320 29.988 29.700 -0.053 0.000 0.763 166 E HN 0.492 nan 8.360 nan 0.000 0.478 167 E N 0.619 120.960 120.200 0.235 0.000 2.165 167 E HA 0.146 4.496 4.350 0.000 0.000 0.266 167 E C -0.995 175.631 176.600 0.043 0.000 0.889 167 E CA -0.682 55.806 56.400 0.148 0.000 0.756 167 E CB 1.187 30.919 29.700 0.054 0.000 1.131 167 E HN -0.017 nan 8.360 nan 0.000 0.411 168 F N 3.946 123.660 119.950 -0.394 0.000 2.529 168 F HA 0.201 4.728 4.527 0.000 0.000 0.365 168 F C -0.063 175.511 175.800 -0.376 0.000 1.102 168 F CA 0.112 57.687 58.000 -0.708 0.000 1.271 168 F CB 0.489 38.676 39.000 -1.355 0.000 1.120 168 F HN 0.152 nan 8.300 nan 0.000 0.579 169 R N 4.267 123.974 120.500 -1.321 0.000 2.533 169 R HA 0.133 4.473 4.340 0.000 0.000 0.288 169 R C 0.436 176.179 176.300 -0.928 0.000 1.039 169 R CA -0.553 55.073 56.100 -0.790 0.000 0.909 169 R CB 1.499 31.631 30.300 -0.281 0.000 1.195 169 R HN 0.785 nan 8.270 nan 0.000 0.438 170 S N 1.426 116.760 115.700 -0.610 0.000 2.399 170 S HA -0.042 4.428 4.470 0.000 0.000 0.231 170 S C 0.701 175.262 174.600 -0.065 0.000 1.022 170 S CA 1.593 59.647 58.200 -0.244 0.000 0.983 170 S CB 0.213 63.380 63.200 -0.055 0.000 0.803 170 S HN 0.659 nan 8.310 nan 0.000 0.480 171 A N 1.575 124.324 122.820 -0.117 0.000 2.842 171 A HA 0.538 4.858 4.320 0.000 0.000 0.339 171 A C -1.797 175.793 177.584 0.010 0.000 1.177 171 A CA -1.132 50.863 52.037 -0.070 0.000 0.797 171 A CB 0.852 19.727 19.000 -0.208 0.000 1.094 171 A HN 0.351 nan 8.150 nan 0.000 0.474 172 P HA 0.081 nan 4.420 nan 0.000 0.241 172 P C -0.167 177.297 177.300 0.275 0.000 1.191 172 P CA 0.653 63.819 63.100 0.109 0.000 0.771 172 P CB -0.309 31.362 31.700 -0.049 0.000 0.929 173 F N -1.489 118.581 119.950 0.200 0.000 2.626 173 F HA 0.692 5.219 4.527 0.000 0.000 0.311 173 F C -1.161 174.742 175.800 0.172 0.000 1.088 173 F CA -2.207 55.911 58.000 0.196 0.000 0.949 173 F CB 0.851 39.944 39.000 0.156 0.000 1.322 173 F HN -0.317 nan 8.300 nan 0.000 0.461 174 I N 1.232 121.896 120.570 0.156 0.000 2.693 174 I HA 0.422 4.592 4.170 0.000 0.000 0.303 174 I C -1.095 175.109 176.117 0.145 0.000 1.025 174 I CA -0.701 60.461 61.300 -0.230 0.000 1.086 174 I CB 2.000 39.733 38.000 -0.445 0.000 1.268 174 I HN 0.934 nan 8.210 nan 0.000 0.440 175 E N 5.997 126.197 120.200 0.001 0.000 2.156 175 E HA 0.423 4.773 4.350 0.000 0.000 0.279 175 E C -1.725 174.689 176.600 -0.309 0.000 0.965 175 E CA -0.598 55.758 56.400 -0.074 0.000 0.789 175 E CB 1.263 31.114 29.700 0.252 0.000 1.098 175 E HN 0.639 nan 8.360 nan 0.000 0.397 176 c N 3.265 121.605 118.600 -0.433 0.000 2.614 176 c HA 0.568 5.138 4.570 0.000 0.000 0.320 176 c C -0.723 173.013 174.090 -0.589 0.000 1.200 176 c CA -0.697 55.362 56.329 -0.449 0.000 1.700 176 c CB 0.802 43.275 42.510 -0.063 0.000 2.275 176 c HN 0.861 nan 8.230 nan 0.000 0.492 177 H N -0.618 118.390 119.070 -0.104 0.000 2.670 177 H HA 0.452 5.009 4.556 0.000 0.000 0.361 177 H C 1.127 176.325 175.328 -0.216 0.000 1.169 177 H CA -0.102 55.812 56.048 -0.224 0.000 1.198 177 H CB 1.035 30.651 29.762 -0.244 0.000 1.700 177 H HN 0.784 nan 8.280 nan 0.000 0.542 178 G N 0.559 109.264 108.800 -0.159 0.000 2.462 178 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 178 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 178 G C 1.445 176.217 174.900 -0.213 0.000 1.121 178 G CA 0.829 45.779 45.100 -0.250 0.000 0.758 178 G HN 0.731 nan 8.290 nan 0.000 0.559 179 R N -0.257 120.162 120.500 -0.134 0.000 2.280 179 R HA 0.263 4.603 4.340 0.000 0.000 0.207 179 R C 1.613 177.869 176.300 -0.074 0.000 1.043 179 R CA 1.063 57.099 56.100 -0.108 0.000 1.006 179 R CB -0.250 30.000 30.300 -0.083 0.000 0.885 179 R HN 0.485 nan 8.270 nan 0.000 0.467 180 G N 0.573 109.336 108.800 -0.060 0.000 2.168 180 G HA2 -0.250 3.710 3.960 0.000 0.000 0.197 180 G HA3 -0.250 3.710 3.960 0.000 0.000 0.197 180 G C 0.133 175.024 174.900 -0.015 0.000 0.997 180 G CA 0.078 45.154 45.100 -0.040 0.000 0.658 180 G HN 0.562 nan 8.290 nan 0.000 0.513 181 T N -1.593 112.972 114.554 0.019 0.000 2.928 181 T HA 0.714 5.064 4.350 0.000 0.000 0.284 181 T C 0.079 174.744 174.700 -0.059 0.000 1.008 181 T CA -0.223 61.899 62.100 0.037 0.000 1.057 181 T CB 2.704 71.669 68.868 0.163 0.000 1.018 181 T HN 0.758 nan 8.240 nan 0.000 0.493 182 c N 2.030 120.560 118.600 -0.118 0.000 2.994 182 c HA 0.936 5.506 4.570 0.000 0.000 0.305 182 c C -0.283 173.647 174.090 -0.266 0.000 1.251 182 c CA -0.685 55.502 56.329 -0.236 0.000 1.478 182 c CB 1.799 44.163 42.510 -0.242 0.000 1.922 182 c HN 1.129 nan 8.230 nan 0.000 0.472 183 N N -0.804 117.699 118.700 -0.328 0.000 3.355 183 N HA 0.379 5.120 4.740 0.000 0.000 0.238 183 N C -2.273 172.882 175.510 -0.592 0.000 1.466 183 N CA -0.557 52.200 53.050 -0.489 0.000 0.882 183 N CB 0.744 38.899 38.487 -0.554 0.000 1.406 183 N HN 0.608 nan 8.380 nan 0.000 0.500 184 Y N 0.895 120.892 120.300 -0.505 0.000 2.330 184 Y HA 0.480 5.030 4.550 0.000 0.000 0.336 184 Y C -0.485 175.097 175.900 -0.530 0.000 1.036 184 Y CA -0.029 57.853 58.100 -0.363 0.000 1.125 184 Y CB 0.843 39.155 38.460 -0.247 0.000 1.194 184 Y HN 0.324 nan 8.280 nan 0.000 0.469 185 Y N 0.095 120.461 120.300 0.110 0.000 2.509 185 Y HA 0.493 5.043 4.550 0.000 0.000 0.341 185 Y C 0.997 176.902 175.900 0.008 0.000 1.038 185 Y CA -0.913 57.228 58.100 0.068 0.000 1.089 185 Y CB 1.849 40.363 38.460 0.090 0.000 1.241 185 Y HN 0.696 nan 8.280 nan 0.000 0.468 186 A N 1.404 124.307 122.820 0.139 0.000 2.076 186 A HA -0.224 4.096 4.320 0.000 0.000 0.220 186 A C 1.514 179.027 177.584 -0.118 0.000 1.160 186 A CA 1.968 54.019 52.037 0.024 0.000 0.653 186 A CB -0.704 18.323 19.000 0.044 0.000 0.801 186 A HN 0.806 nan 8.150 nan 0.000 0.455 187 N N 0.109 118.734 118.700 -0.125 0.000 2.314 187 N HA 0.284 5.025 4.740 0.000 0.000 0.200 187 N C 0.182 175.417 175.510 -0.457 0.000 1.135 187 N CA 0.562 53.352 53.050 -0.433 0.000 0.835 187 N CB -0.419 37.968 38.487 -0.166 0.000 0.989 187 N HN 0.279 nan 8.380 nan 0.000 0.478 188 A N 0.945 123.657 122.820 -0.180 0.000 2.437 188 A HA 0.358 4.679 4.320 0.000 0.000 0.303 188 A C -1.154 176.465 177.584 0.058 0.000 1.324 188 A CA -0.339 51.720 52.037 0.036 0.000 0.983 188 A CB -0.467 18.487 19.000 -0.076 0.000 1.142 188 A HN 0.252 nan 8.150 nan 0.000 0.541 189 Y N 1.410 121.931 120.300 0.368 0.000 2.341 189 Y HA 0.486 5.037 4.550 0.000 0.000 0.337 189 Y C 0.818 176.937 175.900 0.366 0.000 1.014 189 Y CA -1.030 57.203 58.100 0.221 0.000 1.111 189 Y CB 1.949 40.458 38.460 0.080 0.000 1.194 189 Y HN 0.679 nan 8.280 nan 0.000 0.462 190 S N 2.689 118.643 115.700 0.422 0.000 2.454 190 S HA 0.782 5.253 4.470 0.000 0.000 0.306 190 S C -1.211 173.490 174.600 0.169 0.000 1.100 190 S CA -0.706 57.803 58.200 0.514 0.000 1.087 190 S CB 0.634 64.226 63.200 0.653 0.000 1.019 190 S HN 0.301 nan 8.310 nan 0.000 0.480 191 F N 1.660 121.659 119.950 0.082 0.000 2.458 191 F HA 0.673 5.200 4.527 0.000 0.000 0.336 191 F C -0.583 175.148 175.800 -0.116 0.000 1.114 191 F CA -0.782 57.248 58.000 0.050 0.000 0.987 191 F CB 1.176 40.142 39.000 -0.057 0.000 1.130 191 F HN 0.637 nan 8.300 nan 0.000 0.458 192 W N 3.347 124.864 121.300 0.362 0.000 2.864 192 W HA 0.690 5.350 4.660 0.000 0.000 0.343 192 W C -1.032 175.618 176.519 0.219 0.000 1.109 192 W CA -0.957 56.596 57.345 0.347 0.000 1.192 192 W CB 0.944 30.654 29.460 0.417 0.000 1.426 192 W HN 0.199 nan 8.180 nan 0.000 0.529 193 L N 2.889 124.345 121.223 0.388 0.000 2.456 193 L HA 0.412 4.752 4.340 0.000 0.000 0.272 193 L C 0.774 177.792 176.870 0.247 0.000 1.189 193 L CA -0.343 54.629 54.840 0.221 0.000 0.846 193 L CB 0.077 42.206 42.059 0.118 0.000 1.111 193 L HN 0.607 nan 8.230 nan 0.000 0.475 194 A N 1.858 124.777 122.820 0.164 0.000 2.264 194 A HA 0.594 4.914 4.320 0.000 0.000 0.304 194 A C 0.118 177.757 177.584 0.093 0.000 1.100 194 A CA -0.452 51.666 52.037 0.135 0.000 0.839 194 A CB 0.740 19.803 19.000 0.104 0.000 1.121 194 A HN 0.719 nan 8.150 nan 0.000 0.496 195 T N -0.178 114.420 114.554 0.074 0.000 2.856 195 T HA 0.603 4.953 4.350 0.000 0.000 0.292 195 T C -0.225 174.488 174.700 0.022 0.000 0.980 195 T CA -0.318 61.804 62.100 0.036 0.000 1.091 195 T CB 0.301 69.168 68.868 -0.001 0.000 0.936 195 T HN 0.347 nan 8.240 nan 0.000 0.503 196 I N 2.098 122.672 120.570 0.005 0.000 2.499 196 I HA 0.370 4.540 4.170 0.000 0.000 0.288 196 I C 0.145 176.253 176.117 -0.015 0.000 1.048 196 I CA -0.877 60.417 61.300 -0.011 0.000 1.062 196 I CB 1.891 39.872 38.000 -0.032 0.000 1.238 196 I HN 0.706 nan 8.210 nan 0.000 0.426 197 E N 4.152 124.344 120.200 -0.014 0.000 2.349 197 E HA 0.204 4.555 4.350 0.000 0.000 0.262 197 E C 0.981 177.575 176.600 -0.010 0.000 1.088 197 E CA -0.316 56.078 56.400 -0.010 0.000 0.899 197 E CB 1.667 31.364 29.700 -0.005 0.000 1.044 197 E HN 0.474 nan 8.360 nan 0.000 0.420 198 R N 1.159 121.660 120.500 0.001 0.000 2.091 198 R HA -0.163 4.177 4.340 0.000 0.000 0.238 198 R C 1.856 178.173 176.300 0.028 0.000 1.136 198 R CA 2.074 58.183 56.100 0.015 0.000 0.959 198 R CB -0.139 30.176 30.300 0.026 0.000 0.856 198 R HN 0.504 nan 8.270 nan 0.000 0.437 199 S N -0.494 115.221 115.700 0.025 0.000 2.515 199 S HA -0.051 4.419 4.470 0.000 0.000 0.231 199 S C 1.147 175.762 174.600 0.026 0.000 0.987 199 S CA 0.905 59.127 58.200 0.036 0.000 0.936 199 S CB 0.091 63.307 63.200 0.027 0.000 0.766 199 S HN 0.509 nan 8.310 nan 0.000 0.528 200 E N 0.512 120.710 120.200 -0.003 0.000 2.452 200 E HA 0.232 4.582 4.350 0.000 0.000 0.197 200 E C 1.707 178.256 176.600 -0.085 0.000 1.022 200 E CA 0.024 56.410 56.400 -0.025 0.000 0.890 200 E CB -0.156 29.530 29.700 -0.023 0.000 0.918 200 E HN 0.540 nan 8.360 nan 0.000 0.496 201 M N 0.079 119.595 119.600 -0.140 0.000 2.065 201 M HA -0.133 4.347 4.480 0.000 0.000 0.259 201 M C 0.556 176.485 176.300 -0.619 0.000 1.069 201 M CA 1.649 56.713 55.300 -0.394 0.000 1.110 201 M CB -0.139 32.183 32.600 -0.463 0.000 1.328 201 M HN 0.051 nan 8.290 nan 0.000 0.405 202 F N 0.687 120.638 119.950 0.003 0.000 2.883 202 F HA 0.402 4.929 4.527 0.000 0.000 0.312 202 F C 0.113 175.915 175.800 0.003 0.000 1.246 202 F CA -0.286 57.715 58.000 0.002 0.000 1.238 202 F CB 0.033 39.033 39.000 -0.000 0.000 1.195 202 F HN -0.083 nan 8.300 nan 0.000 0.526 203 K N 0.779 121.211 120.400 0.053 0.000 2.502 203 K HA 0.316 4.636 4.320 0.000 0.000 0.257 203 K C -0.515 176.093 176.600 0.013 0.000 0.938 203 K CA -1.060 55.253 56.287 0.045 0.000 0.819 203 K CB 1.973 34.492 32.500 0.032 0.000 1.333 203 K HN 0.063 nan 8.250 nan 0.000 0.434 204 K N 3.451 123.862 120.400 0.019 0.000 2.484 204 K HA 0.093 4.413 4.320 0.000 0.000 0.280 204 K C -2.274 174.326 176.600 0.000 0.000 1.013 204 K CA -0.819 55.473 56.287 0.009 0.000 1.029 204 K CB 0.306 32.814 32.500 0.013 0.000 0.902 204 K HN 0.210 nan 8.250 nan 0.000 0.481 205 P HA 0.015 nan 4.420 nan 0.000 0.268 205 P C -1.111 176.190 177.300 0.001 0.000 1.205 205 P CA -0.061 63.035 63.100 -0.007 0.000 0.771 205 P CB 0.760 32.455 31.700 -0.008 0.000 0.858 206 T N 4.761 119.318 114.554 0.005 0.000 2.727 206 T HA 0.317 4.667 4.350 0.000 0.000 0.298 206 T C -1.960 172.743 174.700 0.005 0.000 0.942 206 T CA -0.975 61.129 62.100 0.007 0.000 0.997 206 T CB -0.297 68.578 68.868 0.011 0.000 0.917 206 T HN 0.301 nan 8.240 nan 0.000 0.487 207 P HA 0.337 nan 4.420 nan 0.000 0.269 207 P C -0.734 176.558 177.300 -0.013 0.000 1.209 207 P CA -0.393 62.704 63.100 -0.005 0.000 0.776 207 P CB 0.507 32.204 31.700 -0.005 0.000 0.876 208 S N -0.271 115.414 115.700 -0.025 0.000 2.537 208 S HA 0.603 5.073 4.470 0.000 0.000 0.270 208 S C -1.015 173.545 174.600 -0.065 0.000 1.142 208 S CA -0.732 57.438 58.200 -0.050 0.000 0.870 208 S CB 1.330 64.487 63.200 -0.072 0.000 1.112 208 S HN 0.235 nan 8.310 nan 0.000 0.466 209 T N 3.280 117.791 114.554 -0.071 0.000 2.791 209 T HA 0.548 4.898 4.350 0.000 0.000 0.288 209 T C -0.543 174.098 174.700 -0.098 0.000 0.999 209 T CA -0.473 61.587 62.100 -0.067 0.000 0.952 209 T CB 0.416 69.260 68.868 -0.039 0.000 0.938 209 T HN 0.592 nan 8.240 nan 0.000 0.444 210 L N 3.196 124.345 121.223 -0.123 0.000 2.331 210 L HA 0.645 4.985 4.340 0.000 0.000 0.275 210 L C 0.370 177.184 176.870 -0.092 0.000 1.022 210 L CA -0.937 53.806 54.840 -0.161 0.000 0.812 210 L CB 1.459 43.357 42.059 -0.269 0.000 1.257 210 L HN 0.370 nan 8.230 nan 0.000 0.435 211 K N 0.860 121.212 120.400 -0.079 0.000 2.346 211 K HA 0.713 5.033 4.320 0.000 0.000 0.238 211 K C -0.548 176.029 176.600 -0.038 0.000 1.039 211 K CA -1.049 55.211 56.287 -0.044 0.000 0.861 211 K CB 1.728 34.208 32.500 -0.033 0.000 1.278 211 K HN 0.644 nan 8.250 nan 0.000 0.460 212 A N 0.363 123.169 122.820 -0.023 0.000 2.591 212 A HA 0.268 4.588 4.320 0.000 0.000 0.244 212 A C 1.122 178.693 177.584 -0.022 0.000 1.031 212 A CA 1.553 53.580 52.037 -0.018 0.000 0.767 212 A CB -1.269 17.721 19.000 -0.016 0.000 0.942 212 A HN 0.930 nan 8.150 nan 0.000 0.514 213 G N 1.440 110.226 108.800 -0.024 0.000 2.234 213 G HA2 -0.248 3.712 3.960 0.000 0.000 0.235 213 G HA3 -0.248 3.712 3.960 0.000 0.000 0.235 213 G C 0.364 175.251 174.900 -0.022 0.000 0.997 213 G CA 0.761 45.847 45.100 -0.022 0.000 0.623 213 G HN 1.602 nan 8.290 nan 0.000 0.514 214 E N 0.286 120.469 120.200 -0.029 0.000 2.758 214 E HA 0.469 4.820 4.350 0.000 0.000 0.215 214 E C 1.740 178.332 176.600 -0.013 0.000 0.985 214 E CA -0.296 56.110 56.400 0.010 0.000 1.102 214 E CB -0.072 29.631 29.700 0.006 0.000 1.042 214 E HN 0.427 nan 8.360 nan 0.000 0.480 215 L N 0.497 121.651 121.223 -0.116 0.000 2.062 215 L HA 0.117 4.457 4.340 0.000 0.000 0.202 215 L C 2.826 179.409 176.870 -0.479 0.000 1.079 215 L CA 0.783 55.469 54.840 -0.257 0.000 0.755 215 L CB -0.612 41.308 42.059 -0.231 0.000 0.913 215 L HN 0.115 nan 8.230 nan 0.000 0.445 216 R N 0.498 120.583 120.500 -0.691 0.000 2.154 216 R HA -0.192 4.148 4.340 0.000 0.000 0.248 216 R C 2.058 178.177 176.300 -0.301 0.000 1.155 216 R CA 2.067 57.688 56.100 -0.798 0.000 0.979 216 R CB -0.314 29.675 30.300 -0.519 0.000 0.869 216 R HN 0.564 nan 8.270 nan 0.000 0.452 217 T N -3.450 111.013 114.554 -0.152 0.000 3.160 217 T HA -0.015 4.335 4.350 0.000 0.000 0.257 217 T C 0.514 175.038 174.700 -0.294 0.000 1.147 217 T CA 0.748 62.759 62.100 -0.149 0.000 1.064 217 T CB -0.103 68.673 68.868 -0.153 0.000 0.949 217 T HN 0.398 nan 8.240 nan 0.000 0.526 218 H N -0.378 118.602 119.070 -0.150 0.000 2.674 218 H HA 0.549 5.105 4.556 0.000 0.000 0.274 218 H C -0.324 174.961 175.328 -0.070 0.000 1.121 218 H CA -0.427 55.565 56.048 -0.093 0.000 1.132 218 H CB 0.584 30.292 29.762 -0.091 0.000 1.606 218 H HN 0.216 nan 8.280 nan 0.000 0.558 219 V N 0.870 120.774 119.914 -0.017 0.000 2.435 219 V HA 0.200 4.320 4.120 0.000 0.000 0.290 219 V C 0.521 176.707 176.094 0.154 0.000 1.030 219 V CA -0.924 61.414 62.300 0.064 0.000 0.881 219 V CB 1.836 33.598 31.823 -0.101 0.000 0.983 219 V HN 0.338 nan 8.190 nan 0.000 0.445 220 S N 5.330 121.154 115.700 0.207 0.000 2.558 220 S HA 0.177 4.647 4.470 0.000 0.000 0.291 220 S C 0.186 174.900 174.600 0.190 0.000 1.306 220 S CA -0.250 58.060 58.200 0.183 0.000 1.056 220 S CB 0.116 63.444 63.200 0.213 0.000 0.836 220 S HN 0.604 nan 8.310 nan 0.000 0.504 221 R N 1.838 122.383 120.500 0.076 0.000 2.674 221 R HA 0.674 5.015 4.340 0.000 0.000 0.266 221 R C -0.061 176.256 176.300 0.028 0.000 1.016 221 R CA -0.588 55.492 56.100 -0.034 0.000 1.062 221 R CB 0.439 30.662 30.300 -0.129 0.000 1.142 221 R HN 0.888 nan 8.270 nan 0.000 0.517 222 c N -1.247 117.334 118.600 -0.033 0.000 3.291 222 c HA 0.715 5.285 4.570 0.000 0.000 0.316 222 c C -0.879 173.139 174.090 -0.121 0.000 1.391 222 c CA -0.925 55.333 56.329 -0.118 0.000 1.394 222 c CB 1.864 44.268 42.510 -0.176 0.000 1.744 222 c HN 0.799 nan 8.230 nan 0.000 0.461 223 Q N 0.551 120.229 119.800 -0.204 0.000 2.331 223 Q HA 0.710 5.051 4.340 0.000 0.000 0.272 223 Q C -1.813 174.006 176.000 -0.303 0.000 1.062 223 Q CA -0.425 55.266 55.803 -0.188 0.000 0.806 223 Q CB 2.373 31.029 28.738 -0.137 0.000 1.312 223 Q HN 0.786 nan 8.270 nan 0.000 0.431 224 V N 3.308 122.950 119.914 -0.454 0.000 2.394 224 V HA 0.513 4.633 4.120 0.000 0.000 0.282 224 V C -0.528 175.330 176.094 -0.393 0.000 1.031 224 V CA -0.388 61.547 62.300 -0.609 0.000 0.881 224 V CB 1.087 32.075 31.823 -1.390 0.000 0.982 224 V HN 0.888 nan 8.190 nan 0.000 0.451 225 c N 5.531 124.002 118.600 -0.216 0.000 2.707 225 c HA 0.740 5.310 4.570 0.000 0.000 0.313 225 c C -0.071 174.122 174.090 0.171 0.000 1.209 225 c CA -0.900 55.424 56.329 -0.008 0.000 1.635 225 c CB 1.555 44.102 42.510 0.062 0.000 2.206 225 c HN 0.923 nan 8.230 nan 0.000 0.485 226 M N 1.954 121.652 119.600 0.163 0.000 2.393 226 M HA 0.571 5.052 4.480 0.000 0.000 0.316 226 M C -0.276 175.919 176.300 -0.175 0.000 1.087 226 M CA -0.377 54.953 55.300 0.049 0.000 0.937 226 M CB 1.207 33.786 32.600 -0.035 0.000 1.668 226 M HN 0.783 nan 8.290 nan 0.000 0.438 227 R N 3.522 123.556 120.500 -0.777 0.000 2.537 227 R HA 0.208 4.548 4.340 0.000 0.000 0.280 227 R C -0.898 175.061 176.300 -0.568 0.000 1.058 227 R CA 0.521 55.860 56.100 -1.269 0.000 1.057 227 R CB 0.396 29.682 30.300 -1.690 0.000 0.973 227 R HN 0.665 nan 8.270 nan 0.000 0.438 228 R N 2.376 122.622 120.500 -0.425 0.000 2.490 228 R HA 0.264 4.604 4.340 0.000 0.000 0.280 228 R C -0.100 176.079 176.300 -0.201 0.000 1.077 228 R CA 0.358 56.326 56.100 -0.221 0.000 1.065 228 R CB 0.872 31.090 30.300 -0.137 0.000 1.003 228 R HN 0.900 nan 8.270 nan 0.000 0.470 229 T N 0.000 114.479 114.554 -0.125 0.000 3.816 229 T HA 0.000 4.350 4.350 0.000 0.000 0.228 229 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 229 T CB 0.000 68.826 68.868 -0.069 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658