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 1m3d_1_D DATA FIRST_RESID 4 DATA SEQUENCE HGFLVTRHSQ TTDDPQcPPG TKILYHGYSL LYVQGNERAH GQDLGTAGSc DATA SEQUENCE LRKFSTMPFL FcNINNVcNF ASRNDYSYWL STPEPMPMSM APITGENIRP DATA SEQUENCE FISRcAVcEA PAMVMAVHSQ TIQIPQcPTG WSSLWIGYSF VMHTSAGAEG DATA SEQUENCE SGQALASPGS cLEEFRSAPF IEcHGRGTcN YYANAYSFWL ATIERSEMFK DATA SEQUENCE KPTPSTLKAG ELRTHVSRcQ VcMRR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.127 175.328 -0.336 0.000 0.993 4 H CA 0.000 55.929 56.048 -0.198 0.000 1.023 4 H CB 0.000 29.569 29.762 -0.322 0.000 1.292 5 G N 1.538 110.246 108.800 -0.153 0.000 2.270 5 G HA2 -0.215 3.745 3.960 0.000 0.000 0.224 5 G HA3 -0.215 3.745 3.960 0.000 0.000 0.224 5 G C -0.375 174.422 174.900 -0.172 0.000 1.079 5 G CA -0.292 44.735 45.100 -0.121 0.000 0.807 5 G HN 0.112 nan 8.290 nan 0.000 0.492 6 F N -0.360 119.619 119.950 0.047 0.000 2.429 6 F HA 0.713 5.240 4.527 0.000 0.000 0.348 6 F C 1.159 176.979 175.800 0.032 0.000 1.109 6 F CA -0.340 57.686 58.000 0.042 0.000 1.232 6 F CB 0.879 39.899 39.000 0.033 0.000 1.157 6 F HN 0.048 nan 8.300 nan 0.000 0.564 7 L N 2.845 124.193 121.223 0.209 0.000 2.354 7 L HA 0.809 5.149 4.340 0.000 0.000 0.264 7 L C -1.085 175.863 176.870 0.131 0.000 1.008 7 L CA -1.167 53.750 54.840 0.129 0.000 0.819 7 L CB 2.298 44.407 42.059 0.082 0.000 1.339 7 L HN 0.390 nan 8.230 nan 0.000 0.420 8 V N 0.635 120.609 119.914 0.100 0.000 2.733 8 V HA 0.575 4.695 4.120 0.000 0.000 0.306 8 V C -0.740 175.416 176.094 0.103 0.000 1.084 8 V CA 0.057 62.435 62.300 0.130 0.000 0.905 8 V CB 2.506 34.417 31.823 0.147 0.000 1.010 8 V HN 0.824 nan 8.190 nan 0.000 0.424 9 T N 7.000 121.629 114.554 0.126 0.000 2.824 9 T HA 0.621 4.972 4.350 0.000 0.000 0.280 9 T C -0.541 174.169 174.700 0.016 0.000 0.995 9 T CA -0.419 61.683 62.100 0.002 0.000 1.009 9 T CB 1.301 70.160 68.868 -0.015 0.000 0.955 9 T HN 0.791 nan 8.240 nan 0.000 0.452 10 R N 1.354 121.723 120.500 -0.219 0.000 2.686 10 R HA 0.404 4.745 4.340 0.000 0.000 0.286 10 R C -1.217 174.782 176.300 -0.501 0.000 0.969 10 R CA -0.696 55.195 56.100 -0.349 0.000 0.898 10 R CB 0.970 31.070 30.300 -0.334 0.000 1.183 10 R HN 0.687 nan 8.270 nan 0.000 0.456 11 H N 1.695 120.679 119.070 -0.143 0.000 2.505 11 H HA 0.126 4.682 4.556 0.000 0.000 0.338 11 H C 0.618 175.895 175.328 -0.085 0.000 1.057 11 H CA -0.215 55.805 56.048 -0.046 0.000 1.202 11 H CB 2.397 32.178 29.762 0.032 0.000 1.466 11 H HN 0.796 nan 8.280 nan 0.000 0.499 12 S N 2.212 117.941 115.700 0.049 0.000 2.414 12 S HA -0.132 4.338 4.470 0.000 0.000 0.227 12 S C 0.734 175.356 174.600 0.037 0.000 1.022 12 S CA 0.569 58.775 58.200 0.009 0.000 0.958 12 S CB 0.067 63.271 63.200 0.007 0.000 0.797 12 S HN 0.776 nan 8.310 nan 0.000 0.493 13 Q N 0.885 120.739 119.800 0.088 0.000 2.503 13 Q HA -0.150 4.190 4.340 0.000 0.000 0.267 13 Q C 0.028 176.061 176.000 0.054 0.000 1.030 13 Q CA 0.968 56.820 55.803 0.081 0.000 1.041 13 Q CB -2.588 26.183 28.738 0.056 0.000 1.406 13 Q HN 0.939 nan 8.270 nan 0.000 0.524 14 T N -6.350 108.231 114.554 0.046 0.000 2.731 14 T HA 0.437 4.787 4.350 0.000 0.000 0.300 14 T C 0.859 175.569 174.700 0.017 0.000 1.283 14 T CA -0.193 61.917 62.100 0.016 0.000 1.005 14 T CB 1.401 70.266 68.868 -0.005 0.000 1.420 14 T HN 0.101 nan 8.240 nan 0.000 0.503 15 T N -1.711 112.836 114.554 -0.010 0.000 3.160 15 T HA 0.168 4.518 4.350 0.000 0.000 0.257 15 T C 0.007 174.690 174.700 -0.028 0.000 1.147 15 T CA 0.173 62.267 62.100 -0.011 0.000 1.064 15 T CB -0.452 68.397 68.868 -0.032 0.000 0.949 15 T HN 0.589 nan 8.240 nan 0.000 0.526 16 D N 2.463 122.844 120.400 -0.031 0.000 2.225 16 D HA 0.274 4.915 4.640 0.000 0.000 0.249 16 D C -0.438 175.830 176.300 -0.054 0.000 1.052 16 D CA -0.427 53.543 54.000 -0.050 0.000 0.909 16 D CB 1.021 41.795 40.800 -0.042 0.000 1.186 16 D HN 0.206 nan 8.370 nan 0.000 0.431 17 D N 2.176 122.515 120.400 -0.101 0.000 2.424 17 D HA 0.146 4.786 4.640 0.000 0.000 0.244 17 D C -1.808 174.480 176.300 -0.021 0.000 1.134 17 D CA -0.760 53.183 54.000 -0.096 0.000 0.881 17 D CB 0.522 41.099 40.800 -0.370 0.000 1.191 17 D HN 0.125 nan 8.370 nan 0.000 0.445 18 P HA 0.100 nan 4.420 nan 0.000 0.281 18 P C -0.552 176.774 177.300 0.043 0.000 1.249 18 P CA -0.576 62.523 63.100 -0.001 0.000 0.810 18 P CB 1.086 32.750 31.700 -0.059 0.000 1.008 19 Q N 1.041 120.853 119.800 0.020 0.000 2.293 19 Q HA 0.225 4.565 4.340 0.000 0.000 0.251 19 Q C -0.719 175.301 176.000 0.033 0.000 0.930 19 Q CA -0.481 55.349 55.803 0.045 0.000 0.893 19 Q CB 0.553 29.311 28.738 0.033 0.000 1.215 19 Q HN 0.459 nan 8.270 nan 0.000 0.425 20 c N 5.499 124.123 118.600 0.040 0.000 2.662 20 c HA 0.242 4.812 4.570 0.000 0.000 0.420 20 c C -1.893 172.244 174.090 0.078 0.000 1.314 20 c CA -0.925 55.427 56.329 0.038 0.000 1.963 20 c CB -0.467 42.053 42.510 0.017 0.000 2.686 20 c HN 0.759 nan 8.230 nan 0.000 0.609 21 P HA 0.152 nan 4.420 nan 0.000 0.269 21 P C -2.530 174.836 177.300 0.110 0.000 1.217 21 P CA -0.662 62.548 63.100 0.183 0.000 0.783 21 P CB -0.241 31.642 31.700 0.306 0.000 0.898 22 P HA 0.043 nan 4.420 nan 0.000 0.262 22 P C 0.899 178.222 177.300 0.039 0.000 1.182 22 P CA 1.473 64.608 63.100 0.058 0.000 0.761 22 P CB -0.097 31.635 31.700 0.054 0.000 0.795 23 G N 1.611 110.426 108.800 0.025 0.000 2.176 23 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 23 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 23 G C 0.268 175.176 174.900 0.012 0.000 0.979 23 G CA 0.319 45.425 45.100 0.009 0.000 0.641 23 G HN 0.828 nan 8.290 nan 0.000 0.530 24 T N -1.849 112.722 114.554 0.028 0.000 2.942 24 T HA 0.749 5.100 4.350 0.000 0.000 0.289 24 T C -0.419 174.295 174.700 0.024 0.000 1.044 24 T CA -0.074 62.044 62.100 0.030 0.000 1.023 24 T CB 2.379 71.275 68.868 0.047 0.000 1.123 24 T HN 0.875 nan 8.240 nan 0.000 0.512 25 K N 1.112 121.522 120.400 0.017 0.000 2.316 25 K HA 0.665 4.985 4.320 0.000 0.000 0.251 25 K C -0.798 175.794 176.600 -0.013 0.000 0.934 25 K CA -1.140 55.152 56.287 0.009 0.000 0.802 25 K CB 1.802 34.309 32.500 0.013 0.000 1.171 25 K HN 0.520 nan 8.250 nan 0.000 0.426 26 I N 2.819 123.374 120.570 -0.025 0.000 2.710 26 I HA -0.085 4.085 4.170 0.000 0.000 0.286 26 I C -0.041 176.039 176.117 -0.063 0.000 1.181 26 I CA -0.276 60.974 61.300 -0.083 0.000 1.430 26 I CB 0.391 38.348 38.000 -0.071 0.000 1.367 26 I HN 0.823 nan 8.210 nan 0.000 0.577 27 L N 7.692 128.846 121.223 -0.114 0.000 2.519 27 L HA 0.356 4.696 4.340 0.000 0.000 0.194 27 L C -0.636 176.279 176.870 0.076 0.000 1.072 27 L CA 0.607 55.442 54.840 -0.008 0.000 0.845 27 L CB -0.476 41.583 42.059 0.000 0.000 1.138 27 L HN 0.757 nan 8.230 nan 0.000 0.487 28 Y N -3.359 116.858 120.300 -0.139 0.000 2.702 28 Y HA 0.606 5.157 4.550 0.000 0.000 0.336 28 Y C -1.139 174.609 175.900 -0.253 0.000 1.203 28 Y CA -1.784 56.245 58.100 -0.118 0.000 1.072 28 Y CB 0.398 38.851 38.460 -0.012 0.000 1.327 28 Y HN 0.026 nan 8.280 nan 0.000 0.456 29 H N 0.231 119.433 119.070 0.219 0.000 2.651 29 H HA 0.926 5.482 4.556 0.000 0.000 0.353 29 H C 0.207 175.659 175.328 0.206 0.000 1.178 29 H CA -0.146 55.947 56.048 0.075 0.000 1.224 29 H CB 2.069 31.827 29.762 -0.007 0.000 1.702 29 H HN 1.102 nan 8.280 nan 0.000 0.550 30 G N -0.619 108.294 108.800 0.187 0.000 2.578 30 G HA2 0.279 4.240 3.960 0.000 0.000 0.302 30 G HA3 0.279 4.240 3.960 0.000 0.000 0.302 30 G C -1.960 172.896 174.900 -0.074 0.000 1.243 30 G CA -0.722 44.442 45.100 0.106 0.000 0.843 30 G HN 0.387 nan 8.290 nan 0.000 0.486 31 Y N 0.519 121.040 120.300 0.368 0.000 2.387 31 Y HA 0.560 5.111 4.550 0.000 0.000 0.336 31 Y C 0.679 176.935 175.900 0.595 0.000 1.067 31 Y CA -0.555 57.791 58.100 0.411 0.000 1.114 31 Y CB 2.304 40.979 38.460 0.359 0.000 1.208 31 Y HN 0.279 nan 8.280 nan 0.000 0.458 32 S N 3.879 120.016 115.700 0.728 0.000 2.423 32 S HA 0.171 4.641 4.470 0.000 0.000 0.302 32 S C -0.542 174.415 174.600 0.595 0.000 1.143 32 S CA -0.415 58.166 58.200 0.635 0.000 1.080 32 S CB -0.414 63.070 63.200 0.474 0.000 1.081 32 S HN 0.434 nan 8.310 nan 0.000 0.522 33 L N 5.034 126.445 121.223 0.313 0.000 2.276 33 L HA 0.401 4.741 4.340 0.000 0.000 0.286 33 L C 0.529 177.320 176.870 -0.132 0.000 1.061 33 L CA -0.064 54.629 54.840 -0.244 0.000 0.807 33 L CB 0.871 42.681 42.059 -0.416 0.000 1.177 33 L HN 0.544 nan 8.230 nan 0.000 0.429 34 L N 6.077 127.204 121.223 -0.160 0.000 2.189 34 L HA 0.340 4.681 4.340 0.000 0.000 0.199 34 L C -0.474 176.435 176.870 0.066 0.000 1.074 34 L CA 0.961 55.770 54.840 -0.052 0.000 0.783 34 L CB -0.117 41.901 42.059 -0.068 0.000 0.955 34 L HN 0.785 nan 8.230 nan 0.000 0.460 35 Y N -2.742 117.439 120.300 -0.198 0.000 2.774 35 Y HA 0.538 5.088 4.550 0.000 0.000 0.346 35 Y C -1.201 174.699 175.900 0.001 0.000 1.222 35 Y CA -1.596 56.424 58.100 -0.133 0.000 1.088 35 Y CB 0.112 38.500 38.460 -0.119 0.000 1.354 35 Y HN -0.079 nan 8.280 nan 0.000 0.455 36 V N -0.530 119.422 119.914 0.064 0.000 3.074 36 V HA 0.788 4.909 4.120 0.000 0.000 0.314 36 V C -1.175 174.998 176.094 0.131 0.000 1.117 36 V CA -0.954 61.380 62.300 0.055 0.000 1.014 36 V CB 1.952 33.750 31.823 -0.041 0.000 1.057 36 V HN 1.015 nan 8.190 nan 0.000 0.438 37 Q N 0.430 120.355 119.800 0.208 0.000 2.294 37 Q HA 0.663 5.004 4.340 0.000 0.000 0.264 37 Q C -0.577 175.592 176.000 0.282 0.000 0.992 37 Q CA -0.247 55.685 55.803 0.215 0.000 0.747 37 Q CB 1.768 30.629 28.738 0.205 0.000 1.262 37 Q HN 1.318 nan 8.270 nan 0.000 0.452 38 G N 2.447 111.306 108.800 0.098 0.000 2.530 38 G HA2 0.289 4.249 3.960 0.000 0.000 0.316 38 G HA3 0.289 4.249 3.960 0.000 0.000 0.316 38 G C -0.187 174.729 174.900 0.026 0.000 1.298 38 G CA -0.489 44.683 45.100 0.120 0.000 0.948 38 G HN 0.958 nan 8.290 nan 0.000 0.486 39 N N 1.805 120.506 118.700 0.001 0.000 2.727 39 N HA -0.223 4.517 4.740 0.000 0.000 0.249 39 N C 0.402 175.911 175.510 -0.003 0.000 1.048 39 N CA 0.706 53.716 53.050 -0.066 0.000 0.714 39 N CB -0.216 38.178 38.487 -0.155 0.000 0.959 39 N HN 0.761 nan 8.380 nan 0.000 0.544 40 E N -2.781 117.462 120.200 0.071 0.000 3.496 40 E HA -0.244 4.107 4.350 0.000 0.000 0.300 40 E C -0.398 176.218 176.600 0.027 0.000 0.877 40 E CA 0.868 57.310 56.400 0.070 0.000 1.050 40 E CB -0.850 28.875 29.700 0.042 0.000 1.532 40 E HN 0.513 nan 8.360 nan 0.000 0.447 41 R N 0.308 120.819 120.500 0.020 0.000 2.338 41 R HA 0.625 4.965 4.340 0.000 0.000 0.317 41 R C -0.170 176.149 176.300 0.031 0.000 0.968 41 R CA 0.114 56.214 56.100 -0.000 0.000 0.849 41 R CB 1.569 31.850 30.300 -0.031 0.000 1.128 41 R HN 0.104 nan 8.270 nan 0.000 0.448 42 A N 2.802 125.647 122.820 0.041 0.000 2.327 42 A HA 0.366 4.686 4.320 0.000 0.000 0.283 42 A C -0.846 176.807 177.584 0.114 0.000 1.127 42 A CA -0.209 51.901 52.037 0.121 0.000 0.810 42 A CB 0.477 19.538 19.000 0.102 0.000 1.066 42 A HN 0.778 nan 8.150 nan 0.000 0.492 43 H N 0.467 119.562 119.070 0.042 0.000 3.018 43 H HA 0.557 5.113 4.556 0.000 0.000 0.334 43 H C 0.031 175.378 175.328 0.032 0.000 0.983 43 H CA 0.286 56.319 56.048 -0.025 0.000 1.363 43 H CB 1.023 30.743 29.762 -0.071 0.000 1.668 43 H HN 0.885 nan 8.280 nan 0.000 0.513 44 G N 2.498 111.035 108.800 -0.438 0.000 2.521 44 G HA2 0.468 4.429 3.960 0.000 0.000 0.323 44 G HA3 0.468 4.429 3.960 0.000 0.000 0.323 44 G C -1.147 173.495 174.900 -0.429 0.000 1.211 44 G CA -0.724 44.190 45.100 -0.309 0.000 0.979 44 G HN 0.537 nan 8.290 nan 0.000 0.490 45 Q N 0.731 120.413 119.800 -0.197 0.000 2.310 45 Q HA 0.173 4.513 4.340 0.000 0.000 0.270 45 Q C -1.028 174.950 176.000 -0.036 0.000 1.025 45 Q CA -0.633 55.102 55.803 -0.115 0.000 0.772 45 Q CB 2.324 31.034 28.738 -0.046 0.000 1.253 45 Q HN 0.749 nan 8.270 nan 0.000 0.450 46 D N 3.293 123.682 120.400 -0.017 0.000 2.520 46 D HA -0.050 4.590 4.640 0.000 0.000 0.243 46 D C 0.970 177.334 176.300 0.107 0.000 1.160 46 D CA 0.182 54.199 54.000 0.028 0.000 0.877 46 D CB 0.906 41.727 40.800 0.035 0.000 1.150 46 D HN 0.577 nan 8.370 nan 0.000 0.494 47 L N 3.510 124.813 121.223 0.134 0.000 2.447 47 L HA -0.120 4.220 4.340 0.000 0.000 0.225 47 L C 2.243 179.336 176.870 0.373 0.000 1.148 47 L CA 1.054 56.045 54.840 0.251 0.000 0.808 47 L CB -0.188 41.977 42.059 0.176 0.000 0.928 47 L HN 0.511 nan 8.230 nan 0.000 0.448 48 G N -1.059 107.896 108.800 0.258 0.000 3.042 48 G HA2 -0.003 3.957 3.960 0.000 0.000 0.212 48 G HA3 -0.003 3.957 3.960 0.000 0.000 0.212 48 G C 0.677 175.689 174.900 0.188 0.000 1.166 48 G CA 0.523 45.773 45.100 0.250 0.000 0.767 48 G HN 0.372 nan 8.290 nan 0.000 0.546 49 T N -3.707 110.947 114.554 0.168 0.000 2.950 49 T HA 0.628 4.978 4.350 0.000 0.000 0.288 49 T C 1.463 176.242 174.700 0.132 0.000 1.035 49 T CA 0.154 62.333 62.100 0.130 0.000 1.028 49 T CB 1.958 70.890 68.868 0.106 0.000 1.109 49 T HN 0.102 nan 8.240 nan 0.000 0.514 50 A N 0.815 123.703 122.820 0.113 0.000 2.125 50 A HA 0.189 4.510 4.320 0.000 0.000 0.219 50 A C 2.281 179.980 177.584 0.190 0.000 1.156 50 A CA 1.513 53.630 52.037 0.132 0.000 0.671 50 A CB -1.474 17.620 19.000 0.157 0.000 0.794 50 A HN 1.141 nan 8.150 nan 0.000 0.459 51 G N -0.141 108.753 108.800 0.155 0.000 2.509 51 G HA2 -0.076 3.885 3.960 0.000 0.000 0.218 51 G HA3 -0.076 3.885 3.960 0.000 0.000 0.218 51 G C 1.539 176.530 174.900 0.150 0.000 1.124 51 G CA 1.269 46.455 45.100 0.143 0.000 0.776 51 G HN 0.866 nan 8.290 nan 0.000 0.547 52 S N -1.949 113.862 115.700 0.186 0.000 2.605 52 S HA 0.220 4.690 4.470 0.000 0.000 0.217 52 S C 0.438 175.249 174.600 0.352 0.000 0.958 52 S CA -0.383 57.952 58.200 0.225 0.000 0.919 52 S CB -0.196 63.165 63.200 0.269 0.000 0.780 52 S HN 0.155 nan 8.310 nan 0.000 0.507 53 c N 2.327 121.118 118.600 0.317 0.000 2.437 53 c HA 0.707 5.277 4.570 0.000 0.000 0.307 53 c C -1.013 173.348 174.090 0.453 0.000 1.093 53 c CA -0.920 55.627 56.329 0.362 0.000 1.463 53 c CB -0.965 41.651 42.510 0.176 0.000 1.926 53 c HN 0.524 nan 8.230 nan 0.000 0.420 54 L N 5.976 127.491 121.223 0.486 0.000 2.309 54 L HA 0.560 4.900 4.340 0.000 0.000 0.282 54 L C 1.559 178.704 176.870 0.458 0.000 1.036 54 L CA 0.150 55.257 54.840 0.444 0.000 0.806 54 L CB 0.952 43.292 42.059 0.468 0.000 1.220 54 L HN 0.600 nan 8.230 nan 0.000 0.429 55 R N 1.262 121.934 120.500 0.286 0.000 2.127 55 R HA -0.054 4.286 4.340 0.000 0.000 0.238 55 R C -0.178 176.339 176.300 0.362 0.000 1.134 55 R CA 1.176 57.415 56.100 0.231 0.000 0.975 55 R CB -0.030 30.299 30.300 0.049 0.000 0.865 55 R HN 0.487 nan 8.270 nan 0.000 0.447 56 K N 0.445 121.067 120.400 0.370 0.000 2.345 56 K HA 0.204 4.524 4.320 0.000 0.000 0.255 56 K C -1.178 175.607 176.600 0.309 0.000 0.934 56 K CA -0.683 55.813 56.287 0.349 0.000 0.801 56 K CB 1.978 34.590 32.500 0.186 0.000 1.137 56 K HN -0.165 nan 8.250 nan 0.000 0.424 57 F N 1.302 121.162 119.950 -0.150 0.000 2.378 57 F HA 0.560 5.087 4.527 0.000 0.000 0.325 57 F C -0.138 175.480 175.800 -0.303 0.000 1.097 57 F CA 0.063 57.744 58.000 -0.530 0.000 1.079 57 F CB 1.573 39.739 39.000 -1.390 0.000 1.240 57 F HN 0.469 nan 8.300 nan 0.000 0.519 58 S N 1.317 116.056 115.700 -1.602 0.000 2.578 58 S HA 0.193 4.663 4.470 0.000 0.000 0.285 58 S C 0.271 174.239 174.600 -1.053 0.000 1.126 58 S CA -0.104 57.508 58.200 -0.980 0.000 0.878 58 S CB 0.674 63.718 63.200 -0.259 0.000 1.091 58 S HN 1.018 nan 8.310 nan 0.000 0.450 59 T N 0.886 115.080 114.554 -0.599 0.000 3.007 59 T HA 0.091 4.441 4.350 0.000 0.000 0.270 59 T C 0.663 175.244 174.700 -0.198 0.000 1.107 59 T CA 0.994 62.919 62.100 -0.291 0.000 1.118 59 T CB -0.251 68.530 68.868 -0.145 0.000 0.889 59 T HN 0.428 nan 8.240 nan 0.000 0.506 60 M N 2.766 122.234 119.600 -0.221 0.000 1.986 60 M HA 0.401 4.881 4.480 0.000 0.000 0.247 60 M C -2.571 173.668 176.300 -0.101 0.000 0.851 60 M CA -3.196 51.925 55.300 -0.299 0.000 0.785 60 M CB 1.944 34.249 32.600 -0.492 0.000 1.554 60 M HN -0.214 nan 8.290 nan 0.000 0.361 61 P HA 0.114 nan 4.420 nan 0.000 0.245 61 P C -0.478 176.983 177.300 0.269 0.000 1.212 61 P CA 0.525 63.730 63.100 0.175 0.000 0.774 61 P CB -0.286 31.584 31.700 0.283 0.000 0.999 62 F N 0.107 120.184 119.950 0.211 0.000 2.675 62 F HA 0.738 5.265 4.527 0.000 0.000 0.324 62 F C -1.131 174.847 175.800 0.297 0.000 1.106 62 F CA -1.911 56.213 58.000 0.206 0.000 0.970 62 F CB 0.457 39.550 39.000 0.155 0.000 1.385 62 F HN -0.293 nan 8.300 nan 0.000 0.489 63 L N 0.203 121.719 121.223 0.488 0.000 2.403 63 L HA 0.905 5.246 4.340 0.000 0.000 0.253 63 L C -1.237 175.891 176.870 0.430 0.000 1.045 63 L CA -1.307 53.752 54.840 0.364 0.000 0.845 63 L CB 1.741 43.949 42.059 0.247 0.000 1.447 63 L HN 0.865 nan 8.230 nan 0.000 0.411 64 F N -1.504 118.578 119.950 0.221 0.000 2.588 64 F HA 0.944 5.471 4.527 0.000 0.000 0.314 64 F C -0.906 174.956 175.800 0.104 0.000 1.069 64 F CA -1.254 56.843 58.000 0.162 0.000 0.931 64 F CB 1.401 40.497 39.000 0.160 0.000 1.260 64 F HN 0.705 nan 8.300 nan 0.000 0.465 65 c N 2.497 121.274 118.600 0.296 0.000 2.707 65 c HA 0.729 5.299 4.570 0.000 0.000 0.313 65 c C -0.489 173.735 174.090 0.223 0.000 1.209 65 c CA -0.696 55.731 56.329 0.163 0.000 1.635 65 c CB 1.467 44.029 42.510 0.088 0.000 2.206 65 c HN 0.999 nan 8.230 nan 0.000 0.485 66 N N 0.806 119.601 118.700 0.159 0.000 2.592 66 N HA 0.440 5.180 4.740 0.000 0.000 0.292 66 N C 0.652 176.208 175.510 0.077 0.000 1.260 66 N CA -1.033 52.097 53.050 0.133 0.000 0.910 66 N CB 0.282 38.854 38.487 0.142 0.000 1.257 66 N HN 0.593 nan 8.380 nan 0.000 0.569 67 I N -2.648 117.958 120.570 0.059 0.000 3.083 67 I HA 0.038 4.208 4.170 0.000 0.000 0.273 67 I C -0.193 175.943 176.117 0.033 0.000 1.297 67 I CA 0.941 62.265 61.300 0.040 0.000 1.452 67 I CB -1.391 36.627 38.000 0.030 0.000 1.078 67 I HN 0.373 nan 8.210 nan 0.000 0.484 68 N N 2.648 121.370 118.700 0.037 0.000 2.314 68 N HA -0.002 4.738 4.740 0.000 0.000 0.200 68 N C -0.193 175.331 175.510 0.023 0.000 1.135 68 N CA 0.067 53.134 53.050 0.028 0.000 0.835 68 N CB -0.287 38.217 38.487 0.029 0.000 0.989 68 N HN 0.382 nan 8.380 nan 0.000 0.478 69 N N -0.007 118.709 118.700 0.026 0.000 2.754 69 N HA -0.141 4.599 4.740 0.000 0.000 0.248 69 N C -1.135 174.382 175.510 0.011 0.000 1.093 69 N CA 0.419 53.480 53.050 0.018 0.000 0.699 69 N CB -1.361 37.133 38.487 0.012 0.000 1.016 69 N HN -0.003 nan 8.380 nan 0.000 0.552 70 V N 0.720 120.643 119.914 0.014 0.000 2.487 70 V HA 0.418 4.538 4.120 0.000 0.000 0.298 70 V C 0.473 176.550 176.094 -0.030 0.000 1.028 70 V CA -0.630 61.666 62.300 -0.006 0.000 0.860 70 V CB 2.247 34.071 31.823 0.001 0.000 0.991 70 V HN 0.281 nan 8.190 nan 0.000 0.427 71 c N 4.235 122.794 118.600 -0.069 0.000 2.435 71 c HA 0.585 5.155 4.570 0.000 0.000 0.333 71 c C 0.052 173.999 174.090 -0.239 0.000 1.202 71 c CA -0.923 55.322 56.329 -0.140 0.000 1.830 71 c CB 1.142 43.608 42.510 -0.072 0.000 2.326 71 c HN 0.839 nan 8.230 nan 0.000 0.507 72 N N 1.256 119.642 118.700 -0.522 0.000 2.354 72 N HA 0.480 5.220 4.740 0.000 0.000 0.287 72 N C -1.539 173.742 175.510 -0.383 0.000 1.016 72 N CA -0.270 52.473 53.050 -0.511 0.000 0.871 72 N CB 1.974 40.012 38.487 -0.749 0.000 1.299 72 N HN 0.676 nan 8.380 nan 0.000 0.482 73 F N 2.085 121.872 119.950 -0.272 0.000 2.444 73 F HA 0.494 5.021 4.527 0.001 0.000 0.342 73 F C 0.768 176.477 175.800 -0.152 0.000 1.121 73 F CA -0.631 57.255 58.000 -0.190 0.000 0.997 73 F CB 1.070 39.988 39.000 -0.137 0.000 1.130 73 F HN 0.686 nan 8.300 nan 0.000 0.454 74 A N 3.646 125.858 122.820 -1.014 0.000 2.748 74 A HA -0.233 4.087 4.320 0.000 0.000 0.297 74 A C 0.628 177.981 177.584 -0.386 0.000 1.508 74 A CA 1.303 52.851 52.037 -0.816 0.000 0.799 74 A CB -2.260 16.063 19.000 -1.129 0.000 1.011 74 A HN 0.775 nan 8.150 nan 0.000 0.500 75 S N -1.730 113.833 115.700 -0.228 0.000 2.651 75 S HA 0.437 4.907 4.470 0.000 0.000 0.246 75 S C 0.588 175.187 174.600 -0.002 0.000 1.039 75 S CA 0.320 58.455 58.200 -0.108 0.000 1.013 75 S CB 0.341 63.480 63.200 -0.102 0.000 0.861 75 S HN 0.801 nan 8.310 nan 0.000 0.485 76 R N 1.139 121.647 120.500 0.013 0.000 2.892 76 R HA 0.383 4.724 4.340 0.000 0.000 0.093 76 R C -1.073 175.210 176.300 -0.028 0.000 0.584 76 R CA -0.382 55.750 56.100 0.054 0.000 0.395 76 R CB 0.296 30.705 30.300 0.181 0.000 0.346 76 R HN 0.150 nan 8.270 nan 0.000 0.322 77 N N 0.670 119.354 118.700 -0.026 0.000 2.646 77 N HA 0.179 4.919 4.740 0.000 0.000 0.296 77 N C -1.732 173.697 175.510 -0.134 0.000 1.886 77 N CA -0.185 52.795 53.050 -0.116 0.000 0.855 77 N CB 0.786 39.214 38.487 -0.099 0.000 1.336 77 N HN 0.229 nan 8.380 nan 0.000 0.496 78 D N 0.096 120.453 120.400 -0.072 0.000 2.388 78 D HA 0.316 4.956 4.640 0.000 0.000 0.254 78 D C -0.499 175.790 176.300 -0.018 0.000 1.111 78 D CA 0.385 54.444 54.000 0.098 0.000 0.993 78 D CB 0.954 41.920 40.800 0.276 0.000 1.118 78 D HN 0.096 nan 8.370 nan 0.000 0.502 79 Y N -0.848 119.535 120.300 0.138 0.000 2.633 79 Y HA 0.518 5.068 4.550 0.000 0.000 0.339 79 Y C 0.214 176.105 175.900 -0.013 0.000 1.045 79 Y CA -1.081 57.000 58.100 -0.031 0.000 1.098 79 Y CB 1.663 40.048 38.460 -0.124 0.000 1.296 79 Y HN 0.240 nan 8.280 nan 0.000 0.494 80 S N -0.179 115.465 115.700 -0.093 0.000 2.546 80 S HA 0.740 5.210 4.470 0.000 0.000 0.272 80 S C -2.023 172.334 174.600 -0.406 0.000 1.140 80 S CA -0.865 57.267 58.200 -0.114 0.000 0.920 80 S CB 0.901 64.158 63.200 0.094 0.000 1.083 80 S HN 0.501 nan 8.310 nan 0.000 0.476 81 Y N 0.697 120.745 120.300 -0.420 0.000 2.376 81 Y HA 0.712 5.262 4.550 0.000 0.000 0.340 81 Y C -0.948 174.768 175.900 -0.306 0.000 0.965 81 Y CA -0.553 57.398 58.100 -0.250 0.000 1.078 81 Y CB 1.528 39.669 38.460 -0.531 0.000 1.193 81 Y HN 0.784 nan 8.280 nan 0.000 0.452 82 W N 3.086 124.538 121.300 0.254 0.000 2.844 82 W HA 0.650 5.310 4.660 0.000 0.000 0.340 82 W C -1.175 175.495 176.519 0.252 0.000 1.093 82 W CA -1.025 56.469 57.345 0.248 0.000 1.212 82 W CB 0.964 30.602 29.460 0.297 0.000 1.422 82 W HN 0.228 nan 8.180 nan 0.000 0.515 83 L N 3.027 124.494 121.223 0.406 0.000 2.485 83 L HA 0.212 4.552 4.340 0.000 0.000 0.275 83 L C 0.934 177.990 176.870 0.310 0.000 1.207 83 L CA 0.330 55.343 54.840 0.288 0.000 0.855 83 L CB 0.293 42.433 42.059 0.135 0.000 1.114 83 L HN 0.624 nan 8.230 nan 0.000 0.485 84 S N 0.502 116.361 115.700 0.266 0.000 2.766 84 S HA 0.710 5.180 4.470 0.000 0.000 0.307 84 S C -0.147 174.563 174.600 0.184 0.000 1.121 84 S CA -0.529 57.822 58.200 0.252 0.000 0.980 84 S CB 1.917 65.314 63.200 0.327 0.000 1.159 84 S HN 0.673 nan 8.310 nan 0.000 0.546 85 T N -2.332 112.316 114.554 0.158 0.000 2.893 85 T HA 0.578 4.928 4.350 0.000 0.000 0.279 85 T C -2.120 172.607 174.700 0.045 0.000 0.991 85 T CA -1.744 60.395 62.100 0.065 0.000 0.950 85 T CB 0.644 69.507 68.868 -0.008 0.000 1.223 85 T HN 0.502 nan 8.240 nan 0.000 0.585 86 P HA 0.159 nan 4.420 nan 0.000 0.245 86 P C 0.148 177.401 177.300 -0.078 0.000 1.212 86 P CA 0.074 63.151 63.100 -0.038 0.000 0.774 86 P CB -0.091 31.583 31.700 -0.044 0.000 0.999 87 E N 3.497 123.606 120.200 -0.151 0.000 2.585 87 E HA 0.033 4.384 4.350 0.000 0.000 0.252 87 E C -1.784 174.743 176.600 -0.122 0.000 0.981 87 E CA -1.601 54.612 56.400 -0.311 0.000 0.943 87 E CB -0.060 29.124 29.700 -0.860 0.000 0.923 87 E HN 0.253 nan 8.360 nan 0.000 0.486 88 P HA 0.012 nan 4.420 nan 0.000 0.274 88 P C -0.305 177.113 177.300 0.196 0.000 1.237 88 P CA -0.226 62.888 63.100 0.024 0.000 0.793 88 P CB 0.649 32.338 31.700 -0.018 0.000 0.977 89 M N 1.817 121.504 119.600 0.145 0.000 2.248 89 M HA 0.160 4.640 4.480 0.000 0.000 0.337 89 M C -1.813 174.568 176.300 0.135 0.000 1.121 89 M CA -1.104 54.306 55.300 0.184 0.000 1.155 89 M CB -0.467 32.167 32.600 0.057 0.000 1.514 89 M HN 0.250 nan 8.290 nan 0.000 0.452 90 P HA 0.046 nan 4.420 nan 0.000 0.269 90 P C 0.566 177.892 177.300 0.042 0.000 1.215 90 P CA -0.214 62.940 63.100 0.089 0.000 0.780 90 P CB 0.485 32.229 31.700 0.074 0.000 0.898 91 M N 0.955 120.573 119.600 0.029 0.000 2.202 91 M HA -0.138 4.343 4.480 0.000 0.000 0.262 91 M C 1.793 178.098 176.300 0.009 0.000 1.063 91 M CA 1.993 57.301 55.300 0.014 0.000 1.097 91 M CB -1.981 30.626 32.600 0.011 0.000 1.382 91 M HN 0.453 nan 8.290 nan 0.000 0.413 92 S N -0.488 115.218 115.700 0.010 0.000 2.447 92 S HA -0.077 4.394 4.470 0.000 0.000 0.233 92 S C 1.437 176.035 174.600 -0.003 0.000 1.006 92 S CA 0.998 59.200 58.200 0.004 0.000 0.957 92 S CB -0.411 62.791 63.200 0.004 0.000 0.773 92 S HN 0.597 nan 8.310 nan 0.000 0.507 93 M N -0.867 118.730 119.600 -0.006 0.000 2.908 93 M HA -0.199 4.282 4.480 0.000 0.000 0.191 93 M C 0.400 176.675 176.300 -0.042 0.000 0.619 93 M CA 0.554 55.840 55.300 -0.023 0.000 0.709 93 M CB -2.214 30.374 32.600 -0.020 0.000 2.554 93 M HN 0.594 nan 8.290 nan 0.000 0.356 94 A N 0.097 122.899 122.820 -0.030 0.000 2.286 94 A HA 0.710 5.030 4.320 0.000 0.000 0.286 94 A C -2.154 175.398 177.584 -0.053 0.000 1.097 94 A CA -1.110 50.908 52.037 -0.031 0.000 0.821 94 A CB 0.078 19.070 19.000 -0.014 0.000 1.076 94 A HN 0.085 nan 8.150 nan 0.000 0.490 95 P HA 0.157 nan 4.420 nan 0.000 0.265 95 P C -0.814 176.442 177.300 -0.074 0.000 1.187 95 P CA 0.504 63.577 63.100 -0.046 0.000 0.766 95 P CB 0.219 31.937 31.700 0.031 0.000 0.820 96 I N 1.765 122.250 120.570 -0.143 0.000 2.440 96 I HA 0.410 4.580 4.170 0.000 0.000 0.294 96 I C 0.902 176.958 176.117 -0.102 0.000 0.995 96 I CA -0.026 61.177 61.300 -0.162 0.000 1.306 96 I CB 1.275 39.048 38.000 -0.379 0.000 1.407 96 I HN 0.358 nan 8.210 nan 0.000 0.501 97 T N 1.232 115.752 114.554 -0.056 0.000 2.883 97 T HA 0.759 5.109 4.350 0.000 0.000 0.296 97 T C 0.368 175.057 174.700 -0.018 0.000 1.117 97 T CA -0.218 61.862 62.100 -0.032 0.000 1.006 97 T CB 1.467 70.323 68.868 -0.019 0.000 1.191 97 T HN 1.109 nan 8.240 nan 0.000 0.508 98 G N 1.341 110.135 108.800 -0.010 0.000 2.627 98 G HA2 -0.303 3.657 3.960 0.000 0.000 0.312 98 G HA3 -0.303 3.657 3.960 0.000 0.000 0.312 98 G C 0.792 175.687 174.900 -0.009 0.000 1.299 98 G CA 0.707 45.804 45.100 -0.004 0.000 0.989 98 G HN 0.862 nan 8.290 nan 0.000 0.547 99 E N 1.186 121.382 120.200 -0.006 0.000 2.267 99 E HA -0.104 4.246 4.350 0.000 0.000 0.197 99 E C 2.364 178.965 176.600 0.002 0.000 0.998 99 E CA 1.066 57.460 56.400 -0.011 0.000 0.830 99 E CB -0.317 29.380 29.700 -0.006 0.000 0.751 99 E HN 0.478 nan 8.360 nan 0.000 0.491 100 N N 0.632 119.347 118.700 0.025 0.000 2.520 100 N HA -0.101 4.639 4.740 0.000 0.000 0.185 100 N C 1.616 177.224 175.510 0.163 0.000 1.068 100 N CA 0.457 53.559 53.050 0.085 0.000 0.911 100 N CB 0.072 38.607 38.487 0.080 0.000 0.961 100 N HN 0.218 nan 8.380 nan 0.000 0.446 101 I N 0.966 121.563 120.570 0.045 0.000 2.406 101 I HA -0.134 4.036 4.170 0.000 0.000 0.249 101 I C 2.452 178.567 176.117 -0.003 0.000 1.122 101 I CA 0.491 61.794 61.300 0.006 0.000 1.431 101 I CB -0.795 37.125 38.000 -0.134 0.000 1.087 101 I HN 0.075 nan 8.210 nan 0.000 0.424 102 R N 2.221 122.651 120.500 -0.117 0.000 2.159 102 R HA -0.204 4.137 4.340 0.000 0.000 0.249 102 R C -0.747 175.488 176.300 -0.107 0.000 1.136 102 R CA 2.445 58.438 56.100 -0.178 0.000 0.951 102 R CB -1.675 28.559 30.300 -0.110 0.000 0.876 102 R HN 0.193 nan 8.270 nan 0.000 0.440 103 P HA -0.088 nan 4.420 nan 0.000 0.228 103 P C 0.269 177.396 177.300 -0.289 0.000 1.151 103 P CA 1.165 64.144 63.100 -0.202 0.000 0.770 103 P CB -0.005 31.512 31.700 -0.305 0.000 0.786 104 F N -1.505 118.387 119.950 -0.097 0.000 2.698 104 F HA 0.105 4.632 4.527 0.000 0.000 0.295 104 F C 1.163 176.929 175.800 -0.057 0.000 1.124 104 F CA -0.008 57.961 58.000 -0.052 0.000 1.426 104 F CB -0.102 38.866 39.000 -0.053 0.000 1.120 104 F HN -0.221 nan 8.300 nan 0.000 0.583 105 I N 0.417 120.989 120.570 0.004 0.000 2.352 105 I HA 0.102 4.272 4.170 0.000 0.000 0.290 105 I C 0.778 176.969 176.117 0.124 0.000 1.036 105 I CA -0.552 60.742 61.300 -0.010 0.000 1.336 105 I CB 0.594 38.362 38.000 -0.386 0.000 1.407 105 I HN -0.127 nan 8.210 nan 0.000 0.497 106 S N 7.236 123.063 115.700 0.211 0.000 2.579 106 S HA 0.292 4.762 4.470 0.000 0.000 0.275 106 S C 0.258 175.015 174.600 0.261 0.000 1.345 106 S CA -0.338 57.990 58.200 0.214 0.000 1.031 106 S CB 0.594 63.933 63.200 0.232 0.000 0.892 106 S HN 0.466 nan 8.310 nan 0.000 0.529 107 R N 0.944 121.546 120.500 0.170 0.000 2.758 107 R HA 0.665 5.005 4.340 0.000 0.000 0.265 107 R C -0.315 176.065 176.300 0.133 0.000 1.016 107 R CA -0.538 55.624 56.100 0.104 0.000 1.040 107 R CB 0.832 31.126 30.300 -0.010 0.000 1.152 107 R HN 0.905 nan 8.270 nan 0.000 0.503 108 c N -1.835 116.815 118.600 0.084 0.000 3.236 108 c HA 0.974 5.544 4.570 0.000 0.000 0.312 108 c C -0.660 173.392 174.090 -0.062 0.000 1.374 108 c CA -1.199 55.104 56.329 -0.044 0.000 1.455 108 c CB 1.520 43.963 42.510 -0.111 0.000 1.834 108 c HN 0.831 nan 8.230 nan 0.000 0.460 109 A N 0.509 123.202 122.820 -0.212 0.000 2.398 109 A HA 0.765 5.086 4.320 0.000 0.000 0.301 109 A C -1.254 176.102 177.584 -0.379 0.000 1.041 109 A CA -0.387 51.450 52.037 -0.333 0.000 0.711 109 A CB 1.288 20.140 19.000 -0.247 0.000 1.240 109 A HN 1.370 nan 8.150 nan 0.000 0.420 110 V N 1.677 121.259 119.914 -0.552 0.000 2.370 110 V HA 0.426 4.546 4.120 0.000 0.000 0.283 110 V C -0.279 175.633 176.094 -0.305 0.000 1.023 110 V CA -0.357 61.673 62.300 -0.449 0.000 0.857 110 V CB 0.641 32.025 31.823 -0.731 0.000 0.985 110 V HN 1.009 nan 8.190 nan 0.000 0.443 111 c N 3.654 122.170 118.600 -0.140 0.000 2.561 111 c HA 0.577 5.147 4.570 0.000 0.000 0.319 111 c C 0.150 174.238 174.090 -0.002 0.000 1.198 111 c CA -1.046 55.242 56.329 -0.068 0.000 1.665 111 c CB 1.352 43.847 42.510 -0.024 0.000 2.258 111 c HN 0.905 nan 8.230 nan 0.000 0.493 112 E N 1.109 121.318 120.200 0.014 0.000 2.227 112 E HA 0.597 4.947 4.350 0.000 0.000 0.282 112 E C -0.494 176.145 176.600 0.066 0.000 1.015 112 E CA -0.124 56.307 56.400 0.051 0.000 0.823 112 E CB 1.059 30.785 29.700 0.044 0.000 1.081 112 E HN 0.870 nan 8.360 nan 0.000 0.396 113 A N 4.854 127.739 122.820 0.109 0.000 2.337 113 A HA 0.489 4.809 4.320 0.000 0.000 0.331 113 A C -1.995 175.654 177.584 0.108 0.000 1.137 113 A CA -1.386 50.700 52.037 0.081 0.000 0.807 113 A CB 1.098 20.134 19.000 0.059 0.000 1.250 113 A HN 0.654 nan 8.150 nan 0.000 0.468 114 P HA 0.174 nan 4.420 nan 0.000 0.236 114 P C 0.300 177.559 177.300 -0.068 0.000 1.177 114 P CA 1.474 64.581 63.100 0.011 0.000 0.773 114 P CB 0.373 32.049 31.700 -0.040 0.000 0.878 115 A N -1.149 121.491 122.820 -0.298 0.000 2.515 115 A HA 0.593 4.913 4.320 0.000 0.000 0.299 115 A C -0.462 176.373 177.584 -1.247 0.000 1.179 115 A CA -0.675 50.841 52.037 -0.867 0.000 0.656 115 A CB 0.332 18.986 19.000 -0.577 0.000 1.306 115 A HN -0.211 nan 8.150 nan 0.000 0.459 116 M N 1.107 119.863 119.600 -1.407 0.000 2.250 116 M HA 0.241 4.721 4.480 0.000 0.000 0.337 116 M C -0.516 175.632 176.300 -0.253 0.000 1.161 116 M CA 0.622 55.489 55.300 -0.722 0.000 1.088 116 M CB 0.150 32.545 32.600 -0.341 0.000 1.639 116 M HN 0.423 nan 8.290 nan 0.000 0.447 117 V N 6.029 125.938 119.914 -0.008 0.000 2.604 117 V HA 0.687 4.807 4.120 0.000 0.000 0.305 117 V C -0.036 176.130 176.094 0.119 0.000 1.043 117 V CA -0.747 61.593 62.300 0.067 0.000 0.888 117 V CB 1.948 33.777 31.823 0.010 0.000 0.995 117 V HN 0.995 nan 8.190 nan 0.000 0.429 118 M N 3.478 123.130 119.600 0.088 0.000 2.721 118 M HA 0.994 5.475 4.480 0.000 0.000 0.271 118 M C -1.387 174.827 176.300 -0.145 0.000 1.259 118 M CA -0.706 54.583 55.300 -0.019 0.000 0.835 118 M CB 2.370 34.933 32.600 -0.063 0.000 1.689 118 M HN 0.626 nan 8.290 nan 0.000 0.470 119 A N 1.306 124.035 122.820 -0.152 0.000 2.355 119 A HA 0.896 5.217 4.320 0.000 0.000 0.324 119 A C -0.769 176.658 177.584 -0.262 0.000 1.117 119 A CA -0.605 51.292 52.037 -0.233 0.000 0.785 119 A CB 1.658 20.554 19.000 -0.173 0.000 1.254 119 A HN 1.450 nan 8.150 nan 0.000 0.453 120 V N -0.403 119.296 119.914 -0.358 0.000 2.876 120 V HA 0.710 4.831 4.120 0.000 0.000 0.312 120 V C -0.795 175.043 176.094 -0.427 0.000 1.085 120 V CA -0.755 61.372 62.300 -0.288 0.000 0.945 120 V CB 1.736 33.421 31.823 -0.229 0.000 1.017 120 V HN 0.901 nan 8.190 nan 0.000 0.428 121 H N 2.276 121.328 119.070 -0.030 0.000 2.572 121 H HA 0.460 5.016 4.556 0.000 0.000 0.359 121 H C 0.640 175.962 175.328 -0.009 0.000 1.134 121 H CA 0.127 56.178 56.048 0.004 0.000 1.187 121 H CB 2.476 32.260 29.762 0.037 0.000 1.597 121 H HN 0.898 nan 8.280 nan 0.000 0.524 122 S N 1.420 117.178 115.700 0.096 0.000 2.458 122 S HA -0.084 4.387 4.470 0.000 0.000 0.223 122 S C 0.633 175.267 174.600 0.056 0.000 1.019 122 S CA 0.166 58.393 58.200 0.045 0.000 0.937 122 S CB 0.183 63.391 63.200 0.012 0.000 0.788 122 S HN 0.748 nan 8.310 nan 0.000 0.511 123 Q N 1.167 121.021 119.800 0.088 0.000 2.494 123 Q HA -0.150 4.190 4.340 0.000 0.000 0.272 123 Q C -0.033 175.995 176.000 0.046 0.000 1.145 123 Q CA 0.955 56.800 55.803 0.069 0.000 0.943 123 Q CB -2.559 26.205 28.738 0.043 0.000 1.338 123 Q HN 0.923 nan 8.270 nan 0.000 0.492 124 T N -3.791 110.787 114.554 0.040 0.000 2.754 124 T HA 0.659 5.009 4.350 0.000 0.000 0.296 124 T C 0.790 175.492 174.700 0.004 0.000 1.205 124 T CA -0.453 61.657 62.100 0.018 0.000 1.009 124 T CB 0.907 69.778 68.868 0.004 0.000 1.368 124 T HN 0.317 nan 8.240 nan 0.000 0.509 125 I N -1.950 118.608 120.570 -0.020 0.000 3.428 125 I HA 0.247 4.417 4.170 0.000 0.000 0.286 125 I C 0.350 176.433 176.117 -0.056 0.000 1.287 125 I CA -0.120 61.151 61.300 -0.049 0.000 1.396 125 I CB -0.464 37.490 38.000 -0.076 0.000 1.062 125 I HN 0.381 nan 8.210 nan 0.000 0.471 126 Q N 1.591 121.367 119.800 -0.040 0.000 2.227 126 Q HA 0.554 4.894 4.340 0.000 0.000 0.245 126 Q C -0.457 175.514 176.000 -0.049 0.000 0.926 126 Q CA -0.478 55.299 55.803 -0.043 0.000 0.895 126 Q CB 2.188 30.908 28.738 -0.030 0.000 1.230 126 Q HN 0.298 nan 8.270 nan 0.000 0.450 127 I N 4.475 125.013 120.570 -0.054 0.000 2.471 127 I HA 0.164 4.334 4.170 0.000 0.000 0.286 127 I C -1.836 174.251 176.117 -0.050 0.000 1.079 127 I CA -1.739 59.526 61.300 -0.059 0.000 1.398 127 I CB 0.608 38.575 38.000 -0.055 0.000 1.403 127 I HN 0.403 nan 8.210 nan 0.000 0.530 128 P HA 0.092 nan 4.420 nan 0.000 0.279 128 P C -1.252 176.006 177.300 -0.070 0.000 1.239 128 P CA -0.561 62.503 63.100 -0.060 0.000 0.789 128 P CB 0.779 32.438 31.700 -0.069 0.000 0.933 129 Q N 1.860 121.623 119.800 -0.062 0.000 2.354 129 Q HA 0.288 4.628 4.340 0.000 0.000 0.244 129 Q C -0.516 175.432 176.000 -0.088 0.000 0.969 129 Q CA -0.667 55.100 55.803 -0.059 0.000 0.885 129 Q CB 0.247 28.960 28.738 -0.041 0.000 1.241 129 Q HN 0.362 nan 8.270 nan 0.000 0.461 130 c N 2.849 121.404 118.600 -0.076 0.000 2.689 130 c HA 0.276 4.846 4.570 0.000 0.000 0.409 130 c C -1.760 172.254 174.090 -0.125 0.000 1.293 130 c CA -0.662 55.603 56.329 -0.106 0.000 2.136 130 c CB -0.534 41.967 42.510 -0.015 0.000 2.719 130 c HN 0.760 nan 8.230 nan 0.000 0.644 131 P HA 0.102 nan 4.420 nan 0.000 0.269 131 P C -0.317 176.975 177.300 -0.012 0.000 1.215 131 P CA 0.231 63.160 63.100 -0.285 0.000 0.780 131 P CB 0.193 31.446 31.700 -0.744 0.000 0.898 132 T N 2.026 116.607 114.554 0.044 0.000 2.866 132 T HA 0.288 4.638 4.350 0.000 0.000 0.293 132 T C 1.386 176.240 174.700 0.257 0.000 1.005 132 T CA 1.437 63.606 62.100 0.115 0.000 1.162 132 T CB -0.533 68.377 68.868 0.070 0.000 0.968 132 T HN 0.835 nan 8.240 nan 0.000 0.530 133 G N 2.195 111.115 108.800 0.200 0.000 2.175 133 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 133 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 133 G C -0.244 174.724 174.900 0.115 0.000 0.982 133 G CA -0.583 44.602 45.100 0.143 0.000 0.641 133 G HN 0.636 nan 8.290 nan 0.000 0.527 134 W N 1.617 122.885 121.300 -0.053 0.000 2.570 134 W HA 0.722 5.383 4.660 0.000 0.000 0.337 134 W C 0.690 177.170 176.519 -0.066 0.000 1.067 134 W CA -0.310 56.994 57.345 -0.069 0.000 1.229 134 W CB 1.563 30.974 29.460 -0.081 0.000 1.355 134 W HN 0.516 nan 8.180 nan 0.000 0.555 135 S N 0.515 116.289 115.700 0.123 0.000 2.608 135 S HA 0.610 5.080 4.470 0.000 0.000 0.291 135 S C -0.188 174.440 174.600 0.047 0.000 1.146 135 S CA -0.848 57.386 58.200 0.057 0.000 1.043 135 S CB 1.663 64.867 63.200 0.007 0.000 1.037 135 S HN 0.388 nan 8.310 nan 0.000 0.520 136 S N 1.151 116.865 115.700 0.024 0.000 2.528 136 S HA 0.375 4.845 4.470 0.000 0.000 0.277 136 S C 0.633 175.238 174.600 0.008 0.000 1.297 136 S CA -0.802 57.399 58.200 0.001 0.000 1.052 136 S CB -0.328 62.878 63.200 0.010 0.000 0.917 136 S HN 0.705 nan 8.310 nan 0.000 0.492 137 L N 3.200 124.399 121.223 -0.040 0.000 2.362 137 L HA 0.427 4.767 4.340 0.000 0.000 0.204 137 L C 0.085 177.098 176.870 0.240 0.000 1.060 137 L CA -0.075 54.785 54.840 0.032 0.000 0.827 137 L CB 0.130 42.108 42.059 -0.134 0.000 1.027 137 L HN 0.875 nan 8.230 nan 0.000 0.474 138 W N 0.366 121.685 121.300 0.032 0.000 3.002 138 W HA 0.518 5.178 4.660 0.000 0.000 0.346 138 W C -1.856 174.676 176.519 0.021 0.000 1.158 138 W CA -1.826 55.539 57.345 0.033 0.000 1.150 138 W CB -0.136 29.354 29.460 0.050 0.000 1.446 138 W HN -0.048 nan 8.180 nan 0.000 0.564 139 I N 0.420 121.241 120.570 0.418 0.000 3.108 139 I HA 1.111 5.281 4.170 0.000 0.000 0.312 139 I C 0.201 176.516 176.117 0.331 0.000 1.095 139 I CA -0.734 60.709 61.300 0.239 0.000 1.000 139 I CB 1.891 39.940 38.000 0.080 0.000 1.229 139 I HN 1.204 nan 8.210 nan 0.000 0.454 140 G N 1.041 109.934 108.800 0.155 0.000 2.393 140 G HA2 0.391 4.351 3.960 0.000 0.000 0.264 140 G HA3 0.391 4.351 3.960 0.000 0.000 0.264 140 G C -2.300 172.568 174.900 -0.053 0.000 1.221 140 G CA -0.675 44.523 45.100 0.164 0.000 0.912 140 G HN 0.593 nan 8.290 nan 0.000 0.483 141 Y N 0.530 121.051 120.300 0.368 0.000 2.429 141 Y HA 0.595 5.145 4.550 0.000 0.000 0.342 141 Y C 0.594 176.886 175.900 0.653 0.000 1.004 141 Y CA -0.701 57.665 58.100 0.443 0.000 1.075 141 Y CB 2.431 41.132 38.460 0.402 0.000 1.214 141 Y HN 0.302 nan 8.280 nan 0.000 0.455 142 S N 3.616 119.781 115.700 0.776 0.000 2.686 142 S HA 0.090 4.561 4.470 0.000 0.000 0.324 142 S C -0.817 174.236 174.600 0.754 0.000 1.172 142 S CA -0.217 58.411 58.200 0.713 0.000 1.127 142 S CB -0.891 62.601 63.200 0.487 0.000 1.338 142 S HN 0.406 nan 8.310 nan 0.000 0.547 143 F N 4.351 124.512 119.950 0.352 0.000 2.371 143 F HA 0.412 4.939 4.527 0.000 0.000 0.363 143 F C 0.665 176.403 175.800 -0.104 0.000 1.122 143 F CA -0.853 57.045 58.000 -0.169 0.000 1.129 143 F CB 0.882 39.732 39.000 -0.249 0.000 1.173 143 F HN 0.292 nan 8.300 nan 0.000 0.489 144 V N 7.268 126.954 119.914 -0.381 0.000 2.908 144 V HA 0.288 4.408 4.120 0.000 0.000 0.240 144 V C 0.290 176.049 176.094 -0.559 0.000 1.117 144 V CA 1.239 63.313 62.300 -0.376 0.000 1.133 144 V CB 0.239 31.945 31.823 -0.197 0.000 0.857 144 V HN 0.765 nan 8.190 nan 0.000 0.478 145 M N 0.089 119.315 119.600 -0.623 0.000 3.008 145 M HA 0.487 4.968 4.480 0.000 0.000 0.271 145 M C -1.789 174.269 176.300 -0.403 0.000 1.265 145 M CA -0.604 54.297 55.300 -0.666 0.000 0.817 145 M CB 1.810 34.022 32.600 -0.646 0.000 1.638 145 M HN 0.371 nan 8.290 nan 0.000 0.479 146 H N -1.033 117.832 119.070 -0.342 0.000 3.014 146 H HA 0.798 5.355 4.556 0.000 0.000 0.337 146 H C -1.803 173.440 175.328 -0.142 0.000 1.320 146 H CA -0.260 55.765 56.048 -0.038 0.000 1.128 146 H CB 1.751 31.338 29.762 -0.292 0.000 1.862 146 H HN 1.009 nan 8.280 nan 0.000 0.536 147 T N -1.687 113.026 114.554 0.266 0.000 2.868 147 T HA 0.604 4.954 4.350 0.000 0.000 0.306 147 T C -0.430 174.424 174.700 0.257 0.000 1.224 147 T CA -0.250 61.913 62.100 0.105 0.000 1.012 147 T CB 2.613 71.552 68.868 0.117 0.000 1.221 147 T HN 0.729 nan 8.240 nan 0.000 0.499 148 S N -0.016 115.763 115.700 0.132 0.000 4.143 148 S HA 0.748 5.218 4.470 0.000 0.000 0.215 148 S C -0.115 174.521 174.600 0.059 0.000 1.163 148 S CA 0.069 58.381 58.200 0.187 0.000 1.458 148 S CB -0.124 63.299 63.200 0.373 0.000 1.636 148 S HN 1.571 nan 8.310 nan 0.000 0.716 149 A N 0.566 123.427 122.820 0.067 0.000 2.584 149 A HA 0.435 4.755 4.320 0.000 0.000 0.239 149 A C 1.434 178.973 177.584 -0.074 0.000 1.043 149 A CA 0.996 53.007 52.037 -0.043 0.000 0.756 149 A CB -1.536 17.341 19.000 -0.205 0.000 0.963 149 A HN 2.104 nan 8.150 nan 0.000 0.511 150 G N 1.271 110.046 108.800 -0.041 0.000 2.180 150 G HA2 0.069 4.029 3.960 0.000 0.000 0.263 150 G HA3 0.069 4.029 3.960 0.000 0.000 0.263 150 G C 1.136 176.012 174.900 -0.041 0.000 0.989 150 G CA 1.270 46.349 45.100 -0.034 0.000 0.692 150 G HN 2.745 nan 8.290 nan 0.000 0.526 151 A N -2.255 120.538 122.820 -0.044 0.000 2.847 151 A HA -0.156 4.165 4.320 0.000 0.000 0.263 151 A C 0.718 178.256 177.584 -0.077 0.000 1.391 151 A CA 2.308 54.318 52.037 -0.044 0.000 0.866 151 A CB -1.313 17.671 19.000 -0.026 0.000 1.057 151 A HN 0.967 nan 8.150 nan 0.000 0.673 152 E N -0.697 119.452 120.200 -0.085 0.000 2.314 152 E HA 0.675 5.025 4.350 0.000 0.000 0.262 152 E C 0.778 177.254 176.600 -0.207 0.000 1.093 152 E CA 0.835 57.163 56.400 -0.120 0.000 0.908 152 E CB 1.447 31.108 29.700 -0.066 0.000 1.091 152 E HN 1.332 nan 8.360 nan 0.000 0.425 153 G N -0.328 108.239 108.800 -0.388 0.000 2.335 153 G HA2 0.412 4.372 3.960 0.000 0.000 0.291 153 G HA3 0.412 4.372 3.960 0.000 0.000 0.291 153 G C -1.067 173.266 174.900 -0.946 0.000 1.261 153 G CA 0.142 44.721 45.100 -0.868 0.000 0.871 153 G HN 0.704 nan 8.290 nan 0.000 0.491 154 S N -2.296 112.620 115.700 -1.308 0.000 2.757 154 S HA 0.954 5.424 4.470 0.000 0.000 0.285 154 S C -0.075 173.850 174.600 -1.126 0.000 1.196 154 S CA 0.397 58.040 58.200 -0.928 0.000 0.856 154 S CB 1.380 64.203 63.200 -0.629 0.000 1.212 154 S HN 2.471 nan 8.310 nan 0.000 0.516 155 G N -0.538 107.877 108.800 -0.642 0.000 2.782 155 G HA2 0.626 4.586 3.960 0.000 0.000 0.304 155 G HA3 0.626 4.586 3.960 0.000 0.000 0.304 155 G C -2.166 172.539 174.900 -0.325 0.000 1.315 155 G CA -0.696 44.072 45.100 -0.553 0.000 0.791 155 G HN 0.630 nan 8.290 nan 0.000 0.519 156 Q N -0.516 119.105 119.800 -0.297 0.000 2.348 156 Q HA 0.676 5.016 4.340 0.000 0.000 0.271 156 Q C -0.226 175.710 176.000 -0.107 0.000 1.067 156 Q CA -0.898 54.814 55.803 -0.152 0.000 0.839 156 Q CB 2.120 30.801 28.738 -0.096 0.000 1.354 156 Q HN 0.849 nan 8.270 nan 0.000 0.447 157 A N 2.221 125.016 122.820 -0.041 0.000 2.409 157 A HA 0.266 4.586 4.320 0.000 0.000 0.262 157 A C 0.942 178.540 177.584 0.024 0.000 1.113 157 A CA -0.295 51.729 52.037 -0.021 0.000 0.790 157 A CB -0.004 18.998 19.000 0.004 0.000 1.046 157 A HN 0.835 nan 8.150 nan 0.000 0.496 158 L N 1.836 123.064 121.223 0.008 0.000 2.450 158 L HA -0.155 4.185 4.340 0.000 0.000 0.224 158 L C 2.265 179.251 176.870 0.193 0.000 1.149 158 L CA 1.299 56.180 54.840 0.068 0.000 0.816 158 L CB -0.203 41.831 42.059 -0.043 0.000 0.932 158 L HN 0.843 nan 8.230 nan 0.000 0.449 159 A N -1.646 121.234 122.820 0.099 0.000 2.390 159 A HA 0.119 4.439 4.320 0.000 0.000 0.232 159 A C 1.060 178.677 177.584 0.055 0.000 1.233 159 A CA -0.031 52.043 52.037 0.062 0.000 0.907 159 A CB 0.148 19.163 19.000 0.024 0.000 0.967 159 A HN 0.220 nan 8.150 nan 0.000 0.512 160 S N 0.094 115.847 115.700 0.088 0.000 2.586 160 S HA 0.411 4.881 4.470 0.000 0.000 0.274 160 S C -1.821 172.854 174.600 0.124 0.000 1.281 160 S CA -1.304 56.953 58.200 0.097 0.000 1.035 160 S CB 1.063 64.324 63.200 0.101 0.000 0.962 160 S HN 0.059 nan 8.310 nan 0.000 0.512 161 P HA 0.021 nan 4.420 nan 0.000 0.221 161 P C 1.329 178.858 177.300 0.381 0.000 1.145 161 P CA 0.952 64.150 63.100 0.162 0.000 0.795 161 P CB -0.160 31.626 31.700 0.142 0.000 0.775 162 G N -0.112 108.878 108.800 0.316 0.000 2.509 162 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 162 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 162 G C 1.389 176.492 174.900 0.338 0.000 1.124 162 G CA 0.865 46.166 45.100 0.335 0.000 0.776 162 G HN 0.413 nan 8.290 nan 0.000 0.547 163 S N -1.852 114.034 115.700 0.311 0.000 2.593 163 S HA 0.133 4.603 4.470 0.000 0.000 0.217 163 S C 0.697 175.607 174.600 0.517 0.000 0.966 163 S CA -0.187 58.222 58.200 0.348 0.000 0.914 163 S CB -0.226 63.160 63.200 0.311 0.000 0.776 163 S HN 0.157 nan 8.310 nan 0.000 0.523 164 c N 2.640 121.534 118.600 0.490 0.000 2.492 164 c HA 0.555 5.125 4.570 0.000 0.000 0.284 164 c C -0.113 174.342 174.090 0.607 0.000 1.082 164 c CA -1.143 55.501 56.329 0.525 0.000 1.555 164 c CB -1.517 41.215 42.510 0.370 0.000 1.798 164 c HN 0.623 nan 8.230 nan 0.000 0.413 165 L N 4.766 126.325 121.223 0.561 0.000 2.367 165 L HA 0.243 4.584 4.340 0.000 0.000 0.275 165 L C 1.413 178.545 176.870 0.438 0.000 1.129 165 L CA 0.216 55.311 54.840 0.426 0.000 0.839 165 L CB 1.095 43.356 42.059 0.337 0.000 1.133 165 L HN 0.673 nan 8.230 nan 0.000 0.453 166 E N 1.827 122.173 120.200 0.243 0.000 2.152 166 E HA -0.077 4.273 4.350 0.000 0.000 0.192 166 E C -0.273 176.512 176.600 0.309 0.000 0.983 166 E CA 0.864 57.392 56.400 0.214 0.000 0.818 166 E CB 0.253 29.933 29.700 -0.033 0.000 0.758 166 E HN 0.593 nan 8.360 nan 0.000 0.467 167 E N 0.503 120.846 120.200 0.238 0.000 2.191 167 E HA 0.189 4.539 4.350 0.000 0.000 0.263 167 E C -1.211 175.415 176.600 0.042 0.000 0.881 167 E CA -0.622 55.878 56.400 0.168 0.000 0.757 167 E CB 1.474 31.218 29.700 0.074 0.000 1.147 167 E HN -0.028 nan 8.360 nan 0.000 0.414 168 F N 3.996 123.691 119.950 -0.425 0.000 2.484 168 F HA 0.199 4.726 4.527 0.000 0.000 0.360 168 F C -0.213 175.379 175.800 -0.346 0.000 1.101 168 F CA 0.056 57.635 58.000 -0.702 0.000 1.251 168 F CB 0.445 38.565 39.000 -1.467 0.000 1.132 168 F HN 0.249 nan 8.300 nan 0.000 0.570 169 R N 4.010 123.850 120.500 -1.100 0.000 2.533 169 R HA 0.142 4.482 4.340 0.000 0.000 0.288 169 R C 0.582 176.394 176.300 -0.813 0.000 1.039 169 R CA 0.074 55.771 56.100 -0.672 0.000 0.909 169 R CB 1.541 31.693 30.300 -0.246 0.000 1.195 169 R HN 0.809 nan 8.270 nan 0.000 0.438 170 S N 0.889 116.268 115.700 -0.534 0.000 2.423 170 S HA -0.046 4.424 4.470 0.000 0.000 0.231 170 S C 0.943 175.523 174.600 -0.033 0.000 1.014 170 S CA 0.902 58.975 58.200 -0.212 0.000 0.965 170 S CB 0.216 63.401 63.200 -0.025 0.000 0.785 170 S HN 0.617 nan 8.310 nan 0.000 0.495 171 A N 2.295 125.069 122.820 -0.077 0.000 2.842 171 A HA 0.603 4.924 4.320 0.000 0.000 0.339 171 A C -1.722 175.889 177.584 0.046 0.000 1.177 171 A CA -1.383 50.645 52.037 -0.014 0.000 0.797 171 A CB 0.913 19.867 19.000 -0.077 0.000 1.094 171 A HN 0.327 nan 8.150 nan 0.000 0.474 172 P HA 0.079 nan 4.420 nan 0.000 0.241 172 P C -0.147 177.319 177.300 0.276 0.000 1.191 172 P CA 0.662 63.821 63.100 0.097 0.000 0.771 172 P CB -0.293 31.337 31.700 -0.117 0.000 0.929 173 F N -1.335 118.730 119.950 0.192 0.000 2.629 173 F HA 0.707 5.235 4.527 0.000 0.000 0.316 173 F C -1.124 174.768 175.800 0.153 0.000 1.081 173 F CA -2.269 55.847 58.000 0.193 0.000 0.954 173 F CB 0.877 39.977 39.000 0.168 0.000 1.337 173 F HN -0.319 nan 8.300 nan 0.000 0.474 174 I N 1.218 121.870 120.570 0.137 0.000 2.646 174 I HA 0.403 4.573 4.170 0.000 0.000 0.299 174 I C -1.107 175.067 176.117 0.095 0.000 1.036 174 I CA -0.697 60.449 61.300 -0.255 0.000 1.074 174 I CB 2.010 39.747 38.000 -0.439 0.000 1.258 174 I HN 0.937 nan 8.210 nan 0.000 0.430 175 E N 6.284 126.473 120.200 -0.018 0.000 2.174 175 E HA 0.401 4.751 4.350 0.000 0.000 0.282 175 E C -1.648 174.732 176.600 -0.365 0.000 0.992 175 E CA -0.573 55.744 56.400 -0.138 0.000 0.803 175 E CB 1.157 30.974 29.700 0.194 0.000 1.090 175 E HN 0.642 nan 8.360 nan 0.000 0.396 176 c N 3.274 121.558 118.600 -0.527 0.000 2.667 176 c HA 0.604 5.174 4.570 0.000 0.000 0.323 176 c C -0.767 172.849 174.090 -0.789 0.000 1.214 176 c CA -0.667 55.339 56.329 -0.537 0.000 1.721 176 c CB 0.836 43.281 42.510 -0.109 0.000 2.275 176 c HN 0.870 nan 8.230 nan 0.000 0.491 177 H N -0.946 118.039 119.070 -0.142 0.000 2.797 177 H HA 0.456 5.012 4.556 0.000 0.000 0.372 177 H C 1.030 176.219 175.328 -0.232 0.000 1.168 177 H CA -0.061 55.837 56.048 -0.249 0.000 1.163 177 H CB 1.008 30.594 29.762 -0.293 0.000 1.778 177 H HN 0.753 nan 8.280 nan 0.000 0.551 178 G N 0.502 109.202 108.800 -0.165 0.000 2.462 178 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 178 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 178 G C 1.343 176.117 174.900 -0.209 0.000 1.121 178 G CA 0.757 45.704 45.100 -0.256 0.000 0.758 178 G HN 0.718 nan 8.290 nan 0.000 0.559 179 R N 0.023 120.442 120.500 -0.134 0.000 2.316 179 R HA 0.226 4.567 4.340 0.000 0.000 0.202 179 R C 1.597 177.853 176.300 -0.073 0.000 1.029 179 R CA 0.924 56.960 56.100 -0.106 0.000 1.018 179 R CB -0.346 29.898 30.300 -0.093 0.000 0.888 179 R HN 0.499 nan 8.270 nan 0.000 0.471 180 G N 0.789 109.549 108.800 -0.066 0.000 2.159 180 G HA2 -0.278 3.683 3.960 0.000 0.000 0.227 180 G HA3 -0.278 3.683 3.960 0.000 0.000 0.227 180 G C 0.161 175.052 174.900 -0.016 0.000 0.986 180 G CA 0.240 45.313 45.100 -0.045 0.000 0.651 180 G HN 0.612 nan 8.290 nan 0.000 0.523 181 T N -2.037 112.533 114.554 0.026 0.000 2.945 181 T HA 0.734 5.084 4.350 0.000 0.000 0.286 181 T C 0.040 174.741 174.700 0.001 0.000 1.025 181 T CA -0.230 61.903 62.100 0.056 0.000 1.039 181 T CB 2.814 71.770 68.868 0.146 0.000 1.068 181 T HN 0.791 nan 8.240 nan 0.000 0.497 182 c N 1.923 120.484 118.600 -0.066 0.000 2.994 182 c HA 0.949 5.519 4.570 0.000 0.000 0.305 182 c C -0.342 173.640 174.090 -0.180 0.000 1.251 182 c CA -0.659 55.566 56.329 -0.173 0.000 1.478 182 c CB 1.751 44.130 42.510 -0.219 0.000 1.922 182 c HN 1.152 nan 8.230 nan 0.000 0.472 183 N N -0.778 117.804 118.700 -0.197 0.000 3.533 183 N HA 0.358 5.098 4.740 0.000 0.000 0.229 183 N C -2.217 173.052 175.510 -0.402 0.000 1.418 183 N CA -0.568 52.291 53.050 -0.318 0.000 0.880 183 N CB 0.633 38.917 38.487 -0.338 0.000 1.415 183 N HN 0.620 nan 8.380 nan 0.000 0.491 184 Y N 0.658 120.750 120.300 -0.346 0.000 2.334 184 Y HA 0.516 5.066 4.550 0.000 0.000 0.328 184 Y C -0.450 175.176 175.900 -0.457 0.000 1.130 184 Y CA -0.041 57.921 58.100 -0.231 0.000 1.163 184 Y CB 1.039 39.409 38.460 -0.150 0.000 1.207 184 Y HN 0.327 nan 8.280 nan 0.000 0.471 185 Y N -0.352 120.052 120.300 0.174 0.000 2.485 185 Y HA 0.480 5.030 4.550 0.000 0.000 0.345 185 Y C 0.879 176.853 175.900 0.124 0.000 0.998 185 Y CA -0.988 57.195 58.100 0.138 0.000 1.059 185 Y CB 1.956 40.501 38.460 0.142 0.000 1.234 185 Y HN 0.707 nan 8.280 nan 0.000 0.461 186 A N 1.473 124.431 122.820 0.229 0.000 2.024 186 A HA -0.233 4.087 4.320 0.000 0.000 0.220 186 A C 1.571 179.265 177.584 0.184 0.000 1.164 186 A CA 2.089 54.235 52.037 0.183 0.000 0.643 186 A CB -0.639 18.451 19.000 0.151 0.000 0.806 186 A HN 0.808 nan 8.150 nan 0.000 0.451 187 N N 0.063 118.831 118.700 0.113 0.000 2.314 187 N HA 0.273 5.013 4.740 0.000 0.000 0.200 187 N C 0.209 175.609 175.510 -0.185 0.000 1.135 187 N CA 0.593 53.538 53.050 -0.175 0.000 0.835 187 N CB -0.353 38.033 38.487 -0.170 0.000 0.989 187 N HN 0.283 nan 8.380 nan 0.000 0.478 188 A N 1.121 124.024 122.820 0.137 0.000 2.437 188 A HA 0.283 4.604 4.320 0.000 0.000 0.303 188 A C -0.806 177.033 177.584 0.426 0.000 1.324 188 A CA -0.484 51.706 52.037 0.254 0.000 0.983 188 A CB -0.606 18.431 19.000 0.062 0.000 1.142 188 A HN 0.388 nan 8.150 nan 0.000 0.541 189 Y N 1.898 122.417 120.300 0.365 0.000 2.342 189 Y HA 0.425 4.975 4.550 0.000 0.000 0.334 189 Y C 0.848 176.977 175.900 0.381 0.000 1.067 189 Y CA -0.802 57.440 58.100 0.237 0.000 1.128 189 Y CB 2.006 40.527 38.460 0.101 0.000 1.200 189 Y HN 0.733 nan 8.280 nan 0.000 0.464 190 S N 2.835 118.760 115.700 0.376 0.000 2.478 190 S HA 0.624 5.094 4.470 0.000 0.000 0.312 190 S C -1.219 173.420 174.600 0.065 0.000 1.094 190 S CA -0.723 57.735 58.200 0.429 0.000 1.081 190 S CB 0.632 64.150 63.200 0.530 0.000 1.007 190 S HN 0.394 nan 8.310 nan 0.000 0.475 191 F N 1.862 121.800 119.950 -0.021 0.000 2.443 191 F HA 0.710 5.237 4.527 0.000 0.000 0.335 191 F C -0.465 175.206 175.800 -0.216 0.000 1.104 191 F CA -0.716 57.269 58.000 -0.026 0.000 1.013 191 F CB 1.176 40.136 39.000 -0.067 0.000 1.136 191 F HN 0.639 nan 8.300 nan 0.000 0.470 192 W N 3.143 124.644 121.300 0.334 0.000 2.950 192 W HA 0.624 5.284 4.660 0.000 0.000 0.340 192 W C -1.277 175.360 176.519 0.196 0.000 1.139 192 W CA -1.006 56.525 57.345 0.310 0.000 1.188 192 W CB 0.787 30.471 29.460 0.373 0.000 1.426 192 W HN 0.111 nan 8.180 nan 0.000 0.531 193 L N 2.744 124.190 121.223 0.371 0.000 2.453 193 L HA 0.477 4.818 4.340 0.000 0.000 0.272 193 L C 0.549 177.558 176.870 0.232 0.000 1.182 193 L CA 0.153 55.112 54.840 0.199 0.000 0.858 193 L CB -0.077 42.031 42.059 0.082 0.000 1.120 193 L HN 0.568 nan 8.230 nan 0.000 0.474 194 A N 2.317 125.231 122.820 0.157 0.000 2.252 194 A HA 0.650 4.971 4.320 0.000 0.000 0.305 194 A C -0.043 177.598 177.584 0.095 0.000 1.097 194 A CA -0.095 52.021 52.037 0.132 0.000 0.849 194 A CB 0.310 19.369 19.000 0.099 0.000 1.142 194 A HN 0.758 nan 8.150 nan 0.000 0.499 195 T N -0.134 114.470 114.554 0.084 0.000 2.780 195 T HA 0.572 4.922 4.350 0.000 0.000 0.294 195 T C -0.269 174.456 174.700 0.040 0.000 0.949 195 T CA -0.269 61.868 62.100 0.062 0.000 1.074 195 T CB 0.109 69.014 68.868 0.062 0.000 0.910 195 T HN 0.323 nan 8.240 nan 0.000 0.501 196 I N 2.596 123.180 120.570 0.023 0.000 2.447 196 I HA 0.329 4.499 4.170 0.000 0.000 0.287 196 I C 0.115 176.231 176.117 -0.001 0.000 1.023 196 I CA -0.930 60.371 61.300 0.001 0.000 1.083 196 I CB 1.741 39.728 38.000 -0.022 0.000 1.245 196 I HN 0.693 nan 8.210 nan 0.000 0.434 197 E N 5.450 125.650 120.200 0.000 0.000 2.316 197 E HA 0.203 4.553 4.350 0.000 0.000 0.275 197 E C 1.091 177.689 176.600 -0.003 0.000 1.029 197 E CA -0.171 56.231 56.400 0.003 0.000 0.871 197 E CB 1.300 31.005 29.700 0.009 0.000 1.022 197 E HN 0.396 nan 8.360 nan 0.000 0.418 198 R N 1.159 121.660 120.500 0.003 0.000 2.117 198 R HA -0.178 4.162 4.340 0.000 0.000 0.243 198 R C 2.084 178.398 176.300 0.024 0.000 1.143 198 R CA 1.848 57.953 56.100 0.008 0.000 0.968 198 R CB -0.157 30.154 30.300 0.017 0.000 0.863 198 R HN 0.507 nan 8.270 nan 0.000 0.444 199 S N 0.342 116.058 115.700 0.026 0.000 2.474 199 S HA -0.047 4.423 4.470 0.000 0.000 0.235 199 S C 1.255 175.881 174.600 0.043 0.000 0.997 199 S CA 0.741 58.965 58.200 0.040 0.000 0.949 199 S CB 0.172 63.391 63.200 0.031 0.000 0.766 199 S HN 0.232 nan 8.310 nan 0.000 0.517 200 E N 0.661 120.871 120.200 0.017 0.000 2.481 200 E HA 0.283 4.633 4.350 0.000 0.000 0.198 200 E C 1.421 177.995 176.600 -0.043 0.000 1.027 200 E CA -0.082 56.321 56.400 0.005 0.000 0.900 200 E CB -0.207 29.492 29.700 -0.002 0.000 0.993 200 E HN 0.614 nan 8.360 nan 0.000 0.482 201 M N -0.341 119.204 119.600 -0.091 0.000 2.106 201 M HA -0.149 4.331 4.480 0.000 0.000 0.259 201 M C 0.691 176.678 176.300 -0.522 0.000 1.068 201 M CA 1.734 56.844 55.300 -0.316 0.000 1.100 201 M CB -0.288 32.077 32.600 -0.391 0.000 1.351 201 M HN 0.007 nan 8.290 nan 0.000 0.404 202 F N 0.362 120.315 119.950 0.006 0.000 2.963 202 F HA 0.303 4.830 4.527 0.000 0.000 0.321 202 F C 0.119 175.922 175.800 0.005 0.000 1.234 202 F CA -0.445 57.558 58.000 0.004 0.000 1.296 202 F CB 0.236 39.237 39.000 0.003 0.000 0.981 202 F HN -0.234 nan 8.300 nan 0.000 0.507 203 K N 0.905 121.351 120.400 0.078 0.000 2.375 203 K HA 0.278 4.598 4.320 0.000 0.000 0.249 203 K C -0.401 176.215 176.600 0.027 0.000 0.942 203 K CA -1.011 55.312 56.287 0.059 0.000 0.806 203 K CB 2.442 34.968 32.500 0.043 0.000 1.227 203 K HN 0.057 nan 8.250 nan 0.000 0.430 204 K N 2.923 123.340 120.400 0.029 0.000 2.491 204 K HA 0.043 4.363 4.320 0.000 0.000 0.279 204 K C -2.075 174.529 176.600 0.006 0.000 1.026 204 K CA -0.744 55.553 56.287 0.017 0.000 1.070 204 K CB 0.063 32.574 32.500 0.019 0.000 0.887 204 K HN 0.169 nan 8.250 nan 0.000 0.481 205 P HA -0.008 nan 4.420 nan 0.000 0.267 205 P C -1.101 176.197 177.300 -0.003 0.000 1.200 205 P CA 0.029 63.127 63.100 -0.005 0.000 0.772 205 P CB 0.665 32.363 31.700 -0.004 0.000 0.855 206 T N 4.191 118.741 114.554 -0.006 0.000 2.733 206 T HA 0.347 4.697 4.350 0.000 0.000 0.294 206 T C -1.984 172.705 174.700 -0.018 0.000 0.956 206 T CA -1.033 61.061 62.100 -0.010 0.000 0.987 206 T CB -0.073 68.788 68.868 -0.011 0.000 0.920 206 T HN 0.298 nan 8.240 nan 0.000 0.470 207 P HA 0.340 nan 4.420 nan 0.000 0.267 207 P C -0.711 176.564 177.300 -0.042 0.000 1.200 207 P CA -0.254 62.833 63.100 -0.023 0.000 0.772 207 P CB 0.530 32.221 31.700 -0.016 0.000 0.855 208 S N 0.434 116.101 115.700 -0.055 0.000 2.543 208 S HA 0.511 4.981 4.470 0.000 0.000 0.271 208 S C -1.156 173.394 174.600 -0.085 0.000 1.148 208 S CA -0.565 57.582 58.200 -0.089 0.000 0.914 208 S CB 0.936 64.051 63.200 -0.143 0.000 1.096 208 S HN 0.316 nan 8.310 nan 0.000 0.471 209 T N 5.139 119.642 114.554 -0.084 0.000 2.772 209 T HA 0.589 4.939 4.350 0.000 0.000 0.288 209 T C -1.153 173.497 174.700 -0.082 0.000 0.994 209 T CA -0.369 61.690 62.100 -0.068 0.000 0.951 209 T CB 0.607 69.448 68.868 -0.045 0.000 0.933 209 T HN 0.392 nan 8.240 nan 0.000 0.447 210 L N 3.619 124.795 121.223 -0.078 0.000 2.325 210 L HA 0.608 4.948 4.340 0.000 0.000 0.278 210 L C 0.384 177.231 176.870 -0.037 0.000 1.023 210 L CA -0.440 54.357 54.840 -0.072 0.000 0.811 210 L CB 1.322 43.333 42.059 -0.081 0.000 1.249 210 L HN 0.460 nan 8.230 nan 0.000 0.431 211 K N 0.887 121.272 120.400 -0.027 0.000 2.313 211 K HA 0.839 5.159 4.320 0.000 0.000 0.235 211 K C -0.542 176.051 176.600 -0.011 0.000 1.035 211 K CA -1.191 55.087 56.287 -0.015 0.000 0.868 211 K CB 1.478 33.970 32.500 -0.013 0.000 1.232 211 K HN 0.656 nan 8.250 nan 0.000 0.459 212 A N 0.314 123.130 122.820 -0.007 0.000 2.603 212 A HA 0.294 4.614 4.320 0.000 0.000 0.235 212 A C 1.177 178.752 177.584 -0.015 0.000 1.035 212 A CA 1.466 53.498 52.037 -0.008 0.000 0.755 212 A CB -1.115 17.880 19.000 -0.008 0.000 0.954 212 A HN 0.933 nan 8.150 nan 0.000 0.511 213 G N 1.181 109.965 108.800 -0.026 0.000 2.258 213 G HA2 -0.277 3.683 3.960 0.000 0.000 0.233 213 G HA3 -0.277 3.683 3.960 0.000 0.000 0.233 213 G C 0.479 175.355 174.900 -0.040 0.000 1.006 213 G CA 0.834 45.915 45.100 -0.031 0.000 0.620 213 G HN 1.578 nan 8.290 nan 0.000 0.511 214 E N 0.609 120.794 120.200 -0.025 0.000 2.693 214 E HA 0.482 4.832 4.350 0.000 0.000 0.214 214 E C 1.830 178.450 176.600 0.032 0.000 0.990 214 E CA -0.283 56.129 56.400 0.021 0.000 1.047 214 E CB -0.025 29.723 29.700 0.081 0.000 1.039 214 E HN 0.465 nan 8.360 nan 0.000 0.475 215 L N 1.245 122.400 121.223 -0.113 0.000 2.013 215 L HA 0.004 4.344 4.340 0.000 0.000 0.204 215 L C 2.831 179.365 176.870 -0.560 0.000 1.081 215 L CA 1.558 56.243 54.840 -0.258 0.000 0.751 215 L CB -0.648 41.267 42.059 -0.240 0.000 0.901 215 L HN 0.173 nan 8.230 nan 0.000 0.440 216 R N 0.673 120.673 120.500 -0.833 0.000 2.293 216 R HA -0.102 4.238 4.340 0.000 0.000 0.219 216 R C 1.589 177.662 176.300 -0.378 0.000 1.091 216 R CA 1.503 57.048 56.100 -0.924 0.000 1.004 216 R CB -0.939 28.875 30.300 -0.810 0.000 0.865 216 R HN 0.457 nan 8.270 nan 0.000 0.469 217 T N -3.085 111.268 114.554 -0.335 0.000 3.129 217 T HA 0.059 4.409 4.350 0.000 0.000 0.251 217 T C 0.655 174.998 174.700 -0.594 0.000 1.117 217 T CA 0.152 62.021 62.100 -0.385 0.000 1.034 217 T CB -0.047 68.568 68.868 -0.421 0.000 0.968 217 T HN 0.406 nan 8.240 nan 0.000 0.526 218 H N -0.184 118.794 119.070 -0.152 0.000 2.885 218 H HA 0.444 5.000 4.556 0.000 0.000 0.254 218 H C -0.422 174.861 175.328 -0.076 0.000 1.185 218 H CA -0.279 55.711 56.048 -0.097 0.000 1.029 218 H CB 0.869 30.575 29.762 -0.094 0.000 1.743 218 H HN 0.253 nan 8.280 nan 0.000 0.632 219 V N 1.357 121.252 119.914 -0.031 0.000 2.547 219 V HA 0.159 4.279 4.120 0.000 0.000 0.299 219 V C 0.791 176.963 176.094 0.130 0.000 1.040 219 V CA -0.665 61.663 62.300 0.047 0.000 0.913 219 V CB 2.106 33.874 31.823 -0.090 0.000 0.992 219 V HN 0.262 nan 8.190 nan 0.000 0.449 220 S N 4.561 120.378 115.700 0.195 0.000 2.560 220 S HA 0.252 4.723 4.470 0.000 0.000 0.284 220 S C 0.095 174.809 174.600 0.190 0.000 1.327 220 S CA -0.355 57.951 58.200 0.178 0.000 1.055 220 S CB 0.136 63.459 63.200 0.205 0.000 0.868 220 S HN 0.601 nan 8.310 nan 0.000 0.506 221 R N 1.669 122.218 120.500 0.082 0.000 2.674 221 R HA 0.690 5.030 4.340 0.000 0.000 0.266 221 R C -0.098 176.230 176.300 0.047 0.000 1.016 221 R CA -0.644 55.444 56.100 -0.020 0.000 1.062 221 R CB 0.412 30.631 30.300 -0.135 0.000 1.142 221 R HN 0.895 nan 8.270 nan 0.000 0.517 222 c N -1.369 117.223 118.600 -0.014 0.000 3.291 222 c HA 0.728 5.298 4.570 0.000 0.000 0.316 222 c C -0.944 173.084 174.090 -0.104 0.000 1.391 222 c CA -0.885 55.382 56.329 -0.104 0.000 1.394 222 c CB 1.928 44.334 42.510 -0.174 0.000 1.744 222 c HN 0.795 nan 8.230 nan 0.000 0.461 223 Q N 0.620 120.307 119.800 -0.187 0.000 2.315 223 Q HA 0.677 5.018 4.340 0.000 0.000 0.273 223 Q C -1.841 173.978 176.000 -0.302 0.000 1.053 223 Q CA -0.412 55.283 55.803 -0.180 0.000 0.817 223 Q CB 2.411 31.069 28.738 -0.134 0.000 1.326 223 Q HN 0.791 nan 8.270 nan 0.000 0.423 224 V N 3.392 123.022 119.914 -0.473 0.000 2.407 224 V HA 0.483 4.603 4.120 0.000 0.000 0.278 224 V C -0.362 175.495 176.094 -0.395 0.000 1.037 224 V CA -0.310 61.614 62.300 -0.627 0.000 0.900 224 V CB 1.001 31.958 31.823 -1.444 0.000 0.983 224 V HN 0.883 nan 8.190 nan 0.000 0.459 225 c N 5.344 123.814 118.600 -0.217 0.000 2.779 225 c HA 0.787 5.357 4.570 0.000 0.000 0.314 225 c C -0.098 174.089 174.090 0.162 0.000 1.231 225 c CA -0.896 55.428 56.329 -0.009 0.000 1.652 225 c CB 1.623 44.164 42.510 0.051 0.000 2.198 225 c HN 0.918 nan 8.230 nan 0.000 0.483 226 M N 1.785 121.495 119.600 0.184 0.000 2.393 226 M HA 0.464 4.944 4.480 0.000 0.000 0.299 226 M C -0.470 175.699 176.300 -0.218 0.000 1.103 226 M CA -0.312 54.999 55.300 0.019 0.000 0.910 226 M CB 1.190 33.741 32.600 -0.082 0.000 1.659 226 M HN 0.667 nan 8.290 nan 0.000 0.445 227 R N 2.633 122.652 120.500 -0.801 0.000 2.623 227 R HA 0.336 4.676 4.340 0.000 0.000 0.271 227 R C -0.082 175.871 176.300 -0.578 0.000 1.043 227 R CA 0.482 55.863 56.100 -1.198 0.000 1.083 227 R CB 0.432 29.922 30.300 -1.351 0.000 0.974 227 R HN 0.960 nan 8.270 nan 0.000 0.436 228 R N 0.000 120.229 120.500 -0.452 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 55.950 56.100 -0.249 0.000 0.921 228 R CB 0.000 30.208 30.300 -0.154 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535