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 1t60_1_K 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 VcMR 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 0.000 175.147 175.328 -0.301 0.000 0.993 4 H CA 0.000 55.927 56.048 -0.202 0.000 1.023 4 H CB 0.000 29.531 29.762 -0.385 0.000 1.292 5 G N 1.038 109.608 108.800 -0.383 0.000 2.873 5 G HA2 0.527 4.487 3.960 -0.000 0.000 0.340 5 G HA3 0.527 4.487 3.960 -0.000 0.000 0.340 5 G C -1.348 173.292 174.900 -0.433 0.000 1.171 5 G CA -0.243 44.680 45.100 -0.295 0.000 1.113 5 G HN 0.219 nan 8.290 nan 0.000 0.471 6 F N 1.724 121.702 119.950 0.045 0.000 2.458 6 F HA 0.515 5.041 4.527 -0.000 0.000 0.336 6 F C 0.419 176.232 175.800 0.021 0.000 1.114 6 F CA -0.965 57.054 58.000 0.033 0.000 0.987 6 F CB 2.034 41.048 39.000 0.024 0.000 1.130 6 F HN 0.055 nan 8.300 nan 0.000 0.458 7 L N 3.657 124.982 121.223 0.170 0.000 2.343 7 L HA 0.737 5.077 4.340 -0.000 0.000 0.275 7 L C -0.602 176.335 176.870 0.112 0.000 1.056 7 L CA -1.106 53.792 54.840 0.096 0.000 0.804 7 L CB 1.852 43.932 42.059 0.036 0.000 1.203 7 L HN 0.421 nan 8.230 nan 0.000 0.440 8 V N 1.817 121.787 119.914 0.094 0.000 2.638 8 V HA 0.530 4.650 4.120 -0.000 0.000 0.306 8 V C -0.417 175.751 176.094 0.123 0.000 1.052 8 V CA 0.014 62.394 62.300 0.133 0.000 0.885 8 V CB 2.354 34.270 31.823 0.154 0.000 0.999 8 V HN 0.840 nan 8.190 nan 0.000 0.424 9 T N 7.303 121.952 114.554 0.158 0.000 2.823 9 T HA 0.611 4.961 4.350 -0.000 0.000 0.279 9 T C -0.525 174.218 174.700 0.072 0.000 0.998 9 T CA -0.435 61.699 62.100 0.058 0.000 0.994 9 T CB 1.336 70.228 68.868 0.040 0.000 0.960 9 T HN 0.797 nan 8.240 nan 0.000 0.448 10 R N 1.317 121.716 120.500 -0.169 0.000 2.686 10 R HA 0.408 4.748 4.340 -0.000 0.000 0.286 10 R C -1.220 174.779 176.300 -0.501 0.000 0.969 10 R CA -0.710 55.185 56.100 -0.343 0.000 0.898 10 R CB 0.982 31.075 30.300 -0.344 0.000 1.183 10 R HN 0.686 nan 8.270 nan 0.000 0.456 11 H N 1.732 120.733 119.070 -0.115 0.000 2.539 11 H HA 0.125 4.681 4.556 -0.000 0.000 0.332 11 H C 0.620 175.904 175.328 -0.073 0.000 1.031 11 H CA -0.230 55.806 56.048 -0.020 0.000 1.206 11 H CB 2.366 32.162 29.762 0.057 0.000 1.446 11 H HN 0.790 nan 8.280 nan 0.000 0.496 12 S N 2.216 117.945 115.700 0.049 0.000 2.414 12 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 12 S C 0.772 175.395 174.600 0.037 0.000 1.022 12 S CA 0.559 58.762 58.200 0.005 0.000 0.958 12 S CB 0.080 63.276 63.200 -0.006 0.000 0.797 12 S HN 0.770 nan 8.310 nan 0.000 0.493 13 Q N 0.885 120.740 119.800 0.091 0.000 2.489 13 Q HA -0.156 4.184 4.340 -0.000 0.000 0.259 13 Q C 0.075 176.107 176.000 0.052 0.000 0.934 13 Q CA 1.018 56.872 55.803 0.085 0.000 1.131 13 Q CB -2.550 26.227 28.738 0.064 0.000 1.472 13 Q HN 0.937 nan 8.270 nan 0.000 0.560 14 T N -6.218 108.358 114.554 0.037 0.000 2.778 14 T HA 0.455 4.805 4.350 -0.000 0.000 0.293 14 T C 0.927 175.624 174.700 -0.005 0.000 1.144 14 T CA -0.154 61.948 62.100 0.003 0.000 1.010 14 T CB 1.456 70.314 68.868 -0.016 0.000 1.325 14 T HN 0.097 nan 8.240 nan 0.000 0.515 15 T N -1.667 112.867 114.554 -0.034 0.000 3.160 15 T HA 0.170 4.520 4.350 -0.000 0.000 0.257 15 T C -0.006 174.656 174.700 -0.064 0.000 1.147 15 T CA 0.174 62.247 62.100 -0.045 0.000 1.064 15 T CB -0.431 68.400 68.868 -0.062 0.000 0.949 15 T HN 0.591 nan 8.240 nan 0.000 0.526 16 D N 2.306 122.668 120.400 -0.063 0.000 2.193 16 D HA 0.269 4.909 4.640 -0.000 0.000 0.249 16 D C -0.531 175.705 176.300 -0.105 0.000 1.034 16 D CA -0.485 53.463 54.000 -0.087 0.000 0.902 16 D CB 1.153 41.911 40.800 -0.070 0.000 1.182 16 D HN 0.212 nan 8.370 nan 0.000 0.436 17 D N 2.337 122.629 120.400 -0.179 0.000 2.425 17 D HA 0.128 4.768 4.640 -0.000 0.000 0.247 17 D C -1.785 174.444 176.300 -0.120 0.000 1.147 17 D CA -0.698 53.157 54.000 -0.242 0.000 0.879 17 D CB 0.627 41.014 40.800 -0.688 0.000 1.179 17 D HN 0.121 nan 8.370 nan 0.000 0.456 18 P HA 0.069 nan 4.420 nan 0.000 0.276 18 P C -0.355 176.977 177.300 0.053 0.000 1.244 18 P CA -0.594 62.498 63.100 -0.013 0.000 0.801 18 P CB 1.085 32.752 31.700 -0.054 0.000 1.006 19 Q N 0.511 120.329 119.800 0.030 0.000 2.261 19 Q HA 0.196 4.536 4.340 -0.000 0.000 0.252 19 Q C -0.173 175.866 176.000 0.065 0.000 0.915 19 Q CA -0.152 55.690 55.803 0.065 0.000 0.915 19 Q CB 0.873 29.637 28.738 0.045 0.000 1.204 19 Q HN 0.489 nan 8.270 nan 0.000 0.421 20 c N 5.409 124.057 118.600 0.081 0.000 2.653 20 c HA 0.173 4.743 4.570 -0.000 0.000 0.421 20 c C -1.366 172.787 174.090 0.105 0.000 1.334 20 c CA -0.812 55.565 56.329 0.080 0.000 1.885 20 c CB -0.432 42.111 42.510 0.056 0.000 2.645 20 c HN 0.624 nan 8.230 nan 0.000 0.601 21 P HA 0.149 nan 4.420 nan 0.000 0.271 21 P C -2.671 174.703 177.300 0.123 0.000 1.233 21 P CA -0.999 62.212 63.100 0.185 0.000 0.789 21 P CB -0.448 31.442 31.700 0.316 0.000 0.951 22 P HA 0.047 nan 4.420 nan 0.000 0.261 22 P C 0.982 178.318 177.300 0.060 0.000 1.183 22 P CA 1.587 64.730 63.100 0.071 0.000 0.761 22 P CB -0.367 31.371 31.700 0.064 0.000 0.785 23 G N 1.584 110.412 108.800 0.047 0.000 2.175 23 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.244 23 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.244 23 G C 0.155 175.082 174.900 0.044 0.000 0.982 23 G CA 0.194 45.316 45.100 0.037 0.000 0.641 23 G HN 0.848 nan 8.290 nan 0.000 0.527 24 T N -1.867 112.720 114.554 0.055 0.000 2.900 24 T HA 0.721 5.071 4.350 -0.000 0.000 0.295 24 T C -0.477 174.249 174.700 0.044 0.000 1.044 24 T CA -0.113 62.021 62.100 0.056 0.000 0.995 24 T CB 2.355 71.267 68.868 0.075 0.000 1.072 24 T HN 0.867 nan 8.240 nan 0.000 0.473 25 K N 1.912 122.331 120.400 0.031 0.000 2.164 25 K HA 0.694 5.014 4.320 -0.000 0.000 0.258 25 K C -0.505 176.090 176.600 -0.007 0.000 0.951 25 K CA -1.111 55.186 56.287 0.017 0.000 0.844 25 K CB 1.539 34.048 32.500 0.015 0.000 1.099 25 K HN 0.521 nan 8.250 nan 0.000 0.435 26 I N 3.310 123.868 120.570 -0.020 0.000 2.692 26 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 26 I C 0.131 176.202 176.117 -0.076 0.000 1.159 26 I CA -0.188 61.064 61.300 -0.080 0.000 1.423 26 I CB 0.360 38.302 38.000 -0.096 0.000 1.380 26 I HN 0.858 nan 8.210 nan 0.000 0.580 27 L N 6.287 127.436 121.223 -0.124 0.000 2.588 27 L HA 0.257 4.597 4.340 -0.000 0.000 0.194 27 L C -0.832 176.047 176.870 0.015 0.000 1.070 27 L CA -0.211 54.587 54.840 -0.070 0.000 0.852 27 L CB -0.004 41.979 42.059 -0.126 0.000 1.199 27 L HN 0.717 nan 8.230 nan 0.000 0.486 28 Y N -1.897 118.310 120.300 -0.154 0.000 2.641 28 Y HA 0.541 5.091 4.550 -0.000 0.000 0.333 28 Y C -1.302 174.455 175.900 -0.239 0.000 1.174 28 Y CA -2.023 55.993 58.100 -0.141 0.000 1.057 28 Y CB 0.404 38.851 38.460 -0.022 0.000 1.322 28 Y HN -0.012 nan 8.280 nan 0.000 0.457 29 H N 0.308 119.627 119.070 0.415 0.000 2.676 29 H HA 0.918 5.474 4.556 -0.000 0.000 0.352 29 H C 0.223 175.674 175.328 0.205 0.000 1.193 29 H CA -0.143 56.056 56.048 0.251 0.000 1.243 29 H CB 2.118 31.915 29.762 0.059 0.000 1.751 29 H HN 1.116 nan 8.280 nan 0.000 0.567 30 G N -0.565 108.382 108.800 0.245 0.000 2.500 30 G HA2 0.250 4.210 3.960 -0.000 0.000 0.299 30 G HA3 0.250 4.210 3.960 -0.000 0.000 0.299 30 G C -1.986 172.891 174.900 -0.037 0.000 1.242 30 G CA -0.727 44.429 45.100 0.094 0.000 0.859 30 G HN 0.406 nan 8.290 nan 0.000 0.481 31 Y N 0.502 121.012 120.300 0.351 0.000 2.387 31 Y HA 0.570 5.120 4.550 -0.000 0.000 0.336 31 Y C 0.634 176.895 175.900 0.602 0.000 1.067 31 Y CA -0.595 57.756 58.100 0.418 0.000 1.114 31 Y CB 2.336 41.022 38.460 0.377 0.000 1.208 31 Y HN 0.275 nan 8.280 nan 0.000 0.458 32 S N 3.815 119.952 115.700 0.729 0.000 2.423 32 S HA 0.174 4.644 4.470 -0.000 0.000 0.302 32 S C -0.549 174.390 174.600 0.564 0.000 1.143 32 S CA -0.420 58.157 58.200 0.627 0.000 1.080 32 S CB -0.393 63.105 63.200 0.497 0.000 1.081 32 S HN 0.438 nan 8.310 nan 0.000 0.522 33 L N 5.084 126.473 121.223 0.276 0.000 2.265 33 L HA 0.397 4.736 4.340 -0.000 0.000 0.288 33 L C 0.549 177.334 176.870 -0.142 0.000 1.058 33 L CA -0.068 54.609 54.840 -0.271 0.000 0.809 33 L CB 0.850 42.642 42.059 -0.445 0.000 1.179 33 L HN 0.556 nan 8.230 nan 0.000 0.429 34 L N 6.153 127.274 121.223 -0.171 0.000 2.130 34 L HA 0.316 4.656 4.340 -0.000 0.000 0.200 34 L C -0.446 176.444 176.870 0.033 0.000 1.075 34 L CA 0.984 55.783 54.840 -0.068 0.000 0.768 34 L CB -0.109 41.889 42.059 -0.103 0.000 0.933 34 L HN 0.781 nan 8.230 nan 0.000 0.451 35 Y N -2.803 117.356 120.300 -0.234 0.000 2.779 35 Y HA 0.548 5.098 4.550 -0.000 0.000 0.340 35 Y C -1.138 174.744 175.900 -0.030 0.000 1.252 35 Y CA -1.575 56.424 58.100 -0.167 0.000 1.072 35 Y CB 0.120 38.495 38.460 -0.142 0.000 1.343 35 Y HN -0.084 nan 8.280 nan 0.000 0.450 36 V N -0.578 119.356 119.914 0.033 0.000 3.126 36 V HA 0.803 4.923 4.120 -0.000 0.000 0.314 36 V C -1.233 174.942 176.094 0.135 0.000 1.138 36 V CA -0.955 61.354 62.300 0.015 0.000 1.034 36 V CB 1.895 33.633 31.823 -0.142 0.000 1.075 36 V HN 1.069 nan 8.190 nan 0.000 0.442 37 Q N 0.421 120.353 119.800 0.220 0.000 2.294 37 Q HA 0.671 5.011 4.340 -0.000 0.000 0.264 37 Q C -0.649 175.540 176.000 0.315 0.000 0.992 37 Q CA -0.214 55.751 55.803 0.269 0.000 0.747 37 Q CB 1.636 30.568 28.738 0.323 0.000 1.262 37 Q HN 1.364 nan 8.270 nan 0.000 0.452 38 G N 2.777 111.663 108.800 0.144 0.000 2.530 38 G HA2 0.282 4.242 3.960 -0.000 0.000 0.316 38 G HA3 0.282 4.242 3.960 -0.000 0.000 0.316 38 G C -0.251 174.684 174.900 0.057 0.000 1.298 38 G CA -0.525 44.673 45.100 0.164 0.000 0.948 38 G HN 0.959 nan 8.290 nan 0.000 0.486 39 N N 1.999 120.705 118.700 0.009 0.000 2.727 39 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 39 N C 0.402 175.913 175.510 0.002 0.000 1.048 39 N CA 0.912 53.920 53.050 -0.069 0.000 0.714 39 N CB -0.431 37.961 38.487 -0.159 0.000 0.959 39 N HN 0.919 nan 8.380 nan 0.000 0.544 40 E N -2.743 117.503 120.200 0.077 0.000 3.070 40 E HA -0.271 4.079 4.350 -0.000 0.000 0.285 40 E C -0.025 176.608 176.600 0.054 0.000 0.972 40 E CA 0.890 57.339 56.400 0.082 0.000 0.915 40 E CB -1.016 28.714 29.700 0.049 0.000 1.466 40 E HN 0.626 nan 8.360 nan 0.000 0.432 41 R N 0.523 121.057 120.500 0.055 0.000 2.513 41 R HA 0.625 4.965 4.340 -0.000 0.000 0.301 41 R C -0.706 175.641 176.300 0.077 0.000 0.968 41 R CA 0.090 56.212 56.100 0.037 0.000 0.872 41 R CB 1.394 31.695 30.300 0.001 0.000 1.177 41 R HN 0.087 nan 8.270 nan 0.000 0.444 42 A N 2.776 125.649 122.820 0.089 0.000 2.316 42 A HA 0.339 4.659 4.320 -0.000 0.000 0.284 42 A C -1.091 176.584 177.584 0.152 0.000 1.115 42 A CA -0.244 51.900 52.037 0.177 0.000 0.812 42 A CB 0.622 19.718 19.000 0.159 0.000 1.064 42 A HN 0.842 nan 8.150 nan 0.000 0.489 43 H N 0.223 119.339 119.070 0.077 0.000 3.096 43 H HA 0.552 5.108 4.556 -0.000 0.000 0.335 43 H C -0.043 175.310 175.328 0.042 0.000 0.990 43 H CA 0.257 56.302 56.048 -0.006 0.000 1.393 43 H CB 0.897 30.623 29.762 -0.060 0.000 1.742 43 H HN 0.886 nan 8.280 nan 0.000 0.501 44 G N 2.484 111.028 108.800 -0.426 0.000 2.521 44 G HA2 0.461 4.421 3.960 -0.000 0.000 0.323 44 G HA3 0.461 4.421 3.960 -0.000 0.000 0.323 44 G C -1.131 173.504 174.900 -0.442 0.000 1.211 44 G CA -0.746 44.156 45.100 -0.330 0.000 0.979 44 G HN 0.537 nan 8.290 nan 0.000 0.490 45 Q N 0.854 120.526 119.800 -0.214 0.000 2.327 45 Q HA 0.169 4.509 4.340 -0.000 0.000 0.270 45 Q C -0.854 175.124 176.000 -0.037 0.000 1.022 45 Q CA -0.587 55.144 55.803 -0.119 0.000 0.773 45 Q CB 2.147 30.852 28.738 -0.056 0.000 1.251 45 Q HN 0.765 nan 8.270 nan 0.000 0.457 46 D N 3.278 123.668 120.400 -0.017 0.000 2.531 46 D HA -0.067 4.573 4.640 -0.000 0.000 0.239 46 D C 0.903 177.265 176.300 0.102 0.000 1.144 46 D CA 0.186 54.201 54.000 0.026 0.000 0.869 46 D CB 0.919 41.740 40.800 0.035 0.000 1.160 46 D HN 0.569 nan 8.370 nan 0.000 0.484 47 L N 3.532 124.834 121.223 0.131 0.000 2.447 47 L HA -0.095 4.245 4.340 -0.000 0.000 0.225 47 L C 2.274 179.372 176.870 0.379 0.000 1.148 47 L CA 0.950 55.933 54.840 0.238 0.000 0.808 47 L CB -0.207 41.949 42.059 0.160 0.000 0.928 47 L HN 0.513 nan 8.230 nan 0.000 0.448 48 G N -0.919 108.040 108.800 0.265 0.000 3.042 48 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.212 48 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.212 48 G C 0.714 175.732 174.900 0.197 0.000 1.166 48 G CA 0.496 45.751 45.100 0.260 0.000 0.767 48 G HN 0.369 nan 8.290 nan 0.000 0.546 49 T N -3.389 111.269 114.554 0.173 0.000 2.945 49 T HA 0.622 4.972 4.350 -0.000 0.000 0.286 49 T C 1.472 176.248 174.700 0.126 0.000 1.025 49 T CA 0.158 62.335 62.100 0.127 0.000 1.039 49 T CB 2.006 70.933 68.868 0.099 0.000 1.068 49 T HN 0.100 nan 8.240 nan 0.000 0.497 50 A N 1.117 123.985 122.820 0.080 0.000 2.125 50 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 50 A C 2.294 179.951 177.584 0.123 0.000 1.156 50 A CA 1.404 53.471 52.037 0.051 0.000 0.671 50 A CB -1.434 17.552 19.000 -0.023 0.000 0.794 50 A HN 1.136 nan 8.150 nan 0.000 0.459 51 G N -0.075 108.798 108.800 0.122 0.000 2.509 51 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 51 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 51 G C 1.533 176.518 174.900 0.141 0.000 1.124 51 G CA 1.266 46.442 45.100 0.128 0.000 0.776 51 G HN 0.853 nan 8.290 nan 0.000 0.547 52 S N -1.932 113.875 115.700 0.179 0.000 2.605 52 S HA 0.191 4.660 4.470 -0.000 0.000 0.217 52 S C 0.523 175.331 174.600 0.347 0.000 0.958 52 S CA -0.332 57.997 58.200 0.215 0.000 0.919 52 S CB -0.182 63.167 63.200 0.248 0.000 0.780 52 S HN 0.160 nan 8.310 nan 0.000 0.507 53 c N 2.550 121.350 118.600 0.333 0.000 2.437 53 c HA 0.681 5.251 4.570 -0.000 0.000 0.307 53 c C -0.769 173.609 174.090 0.479 0.000 1.093 53 c CA -1.003 55.575 56.329 0.414 0.000 1.463 53 c CB -1.190 41.509 42.510 0.314 0.000 1.926 53 c HN 0.500 nan 8.230 nan 0.000 0.420 54 L N 5.682 127.195 121.223 0.482 0.000 2.312 54 L HA 0.513 4.853 4.340 -0.000 0.000 0.281 54 L C 1.602 178.694 176.870 0.371 0.000 1.070 54 L CA 0.400 55.493 54.840 0.421 0.000 0.805 54 L CB 0.771 43.116 42.059 0.476 0.000 1.174 54 L HN 0.619 nan 8.230 nan 0.000 0.434 55 R N 1.307 121.879 120.500 0.120 0.000 2.120 55 R HA -0.035 4.304 4.340 -0.000 0.000 0.234 55 R C -0.150 176.298 176.300 0.247 0.000 1.123 55 R CA 1.187 57.284 56.100 -0.005 0.000 0.975 55 R CB 0.021 30.201 30.300 -0.200 0.000 0.866 55 R HN 0.491 nan 8.270 nan 0.000 0.446 56 K N 0.197 120.766 120.400 0.280 0.000 2.316 56 K HA 0.227 4.547 4.320 -0.000 0.000 0.251 56 K C -1.274 175.423 176.600 0.162 0.000 0.934 56 K CA -0.768 55.666 56.287 0.246 0.000 0.802 56 K CB 2.088 34.657 32.500 0.115 0.000 1.171 56 K HN -0.171 nan 8.250 nan 0.000 0.426 57 F N 1.051 120.769 119.950 -0.387 0.000 2.399 57 F HA 0.536 5.063 4.527 -0.000 0.000 0.328 57 F C -0.241 175.320 175.800 -0.399 0.000 1.084 57 F CA 0.020 57.570 58.000 -0.750 0.000 1.053 57 F CB 1.647 39.703 39.000 -1.574 0.000 1.209 57 F HN 0.468 nan 8.300 nan 0.000 0.502 58 S N 1.916 116.653 115.700 -1.606 0.000 2.556 58 S HA 0.206 4.676 4.470 -0.000 0.000 0.280 58 S C 0.313 174.303 174.600 -1.017 0.000 1.141 58 S CA -0.077 57.550 58.200 -0.954 0.000 0.883 58 S CB 0.854 63.889 63.200 -0.275 0.000 1.103 58 S HN 0.979 nan 8.310 nan 0.000 0.453 59 T N 1.021 115.220 114.554 -0.591 0.000 2.962 59 T HA 0.091 4.441 4.350 -0.000 0.000 0.270 59 T C 0.662 175.269 174.700 -0.156 0.000 1.088 59 T CA 1.012 62.946 62.100 -0.277 0.000 1.127 59 T CB -0.258 68.524 68.868 -0.143 0.000 0.883 59 T HN 0.464 nan 8.240 nan 0.000 0.493 60 M N 2.640 122.134 119.600 -0.178 0.000 1.949 60 M HA 0.394 4.874 4.480 -0.000 0.000 0.234 60 M C -2.658 173.602 176.300 -0.067 0.000 0.855 60 M CA -2.996 52.164 55.300 -0.234 0.000 0.800 60 M CB 1.956 34.330 32.600 -0.377 0.000 1.697 60 M HN -0.216 nan 8.290 nan 0.000 0.357 61 P HA 0.150 nan 4.420 nan 0.000 0.253 61 P C -0.692 176.757 177.300 0.248 0.000 1.260 61 P CA 0.418 63.614 63.100 0.160 0.000 0.800 61 P CB -0.481 31.375 31.700 0.260 0.000 1.162 62 F N -0.234 119.831 119.950 0.191 0.000 2.664 62 F HA 0.726 5.253 4.527 -0.000 0.000 0.317 62 F C -1.393 174.571 175.800 0.275 0.000 1.108 62 F CA -1.920 56.185 58.000 0.174 0.000 0.957 62 F CB 0.504 39.593 39.000 0.147 0.000 1.365 62 F HN -0.280 nan 8.300 nan 0.000 0.475 63 L N 0.277 121.739 121.223 0.398 0.000 2.322 63 L HA 0.922 5.262 4.340 -0.000 0.000 0.252 63 L C -1.181 175.918 176.870 0.380 0.000 1.055 63 L CA -1.429 53.589 54.840 0.297 0.000 0.849 63 L CB 1.587 43.726 42.059 0.134 0.000 1.446 63 L HN 0.848 nan 8.230 nan 0.000 0.416 64 F N -1.894 118.180 119.950 0.206 0.000 2.588 64 F HA 0.937 5.464 4.527 -0.000 0.000 0.314 64 F C -0.799 175.061 175.800 0.100 0.000 1.069 64 F CA -1.256 56.838 58.000 0.156 0.000 0.931 64 F CB 1.457 40.552 39.000 0.158 0.000 1.260 64 F HN 0.653 nan 8.300 nan 0.000 0.465 65 c N 2.373 121.125 118.600 0.254 0.000 2.634 65 c HA 0.674 5.244 4.570 -0.000 0.000 0.313 65 c C -0.383 173.822 174.090 0.192 0.000 1.198 65 c CA -0.716 55.695 56.329 0.136 0.000 1.605 65 c CB 1.250 43.804 42.510 0.073 0.000 2.196 65 c HN 0.985 nan 8.230 nan 0.000 0.486 66 N N 0.755 119.542 118.700 0.145 0.000 2.563 66 N HA 0.475 5.215 4.740 -0.000 0.000 0.288 66 N C 0.526 176.079 175.510 0.073 0.000 1.246 66 N CA -1.159 51.966 53.050 0.125 0.000 0.946 66 N CB 0.224 38.791 38.487 0.133 0.000 1.213 66 N HN 0.742 nan 8.380 nan 0.000 0.578 67 I N -4.091 116.513 120.570 0.058 0.000 3.176 67 I HA 0.120 4.290 4.170 -0.000 0.000 0.275 67 I C -0.014 176.122 176.117 0.032 0.000 1.298 67 I CA 0.758 62.082 61.300 0.039 0.000 1.445 67 I CB -0.471 37.548 38.000 0.031 0.000 1.075 67 I HN 0.233 nan 8.210 nan 0.000 0.482 68 N N 2.087 120.809 118.700 0.036 0.000 2.276 68 N HA 0.021 4.760 4.740 -0.000 0.000 0.212 68 N C -0.062 175.461 175.510 0.022 0.000 1.127 68 N CA 0.069 53.135 53.050 0.027 0.000 0.834 68 N CB -0.410 38.093 38.487 0.027 0.000 1.014 68 N HN 0.338 nan 8.380 nan 0.000 0.491 69 N N 0.325 119.040 118.700 0.025 0.000 2.716 69 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 69 N C -1.217 174.299 175.510 0.010 0.000 1.033 69 N CA 0.495 53.556 53.050 0.018 0.000 0.727 69 N CB -0.780 37.715 38.487 0.012 0.000 0.950 69 N HN -0.027 nan 8.380 nan 0.000 0.541 70 V N 0.908 120.830 119.914 0.013 0.000 2.487 70 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 70 V C 0.501 176.578 176.094 -0.027 0.000 1.028 70 V CA -0.682 61.614 62.300 -0.005 0.000 0.860 70 V CB 2.086 33.911 31.823 0.002 0.000 0.991 70 V HN 0.257 nan 8.190 nan 0.000 0.427 71 c N 4.252 122.811 118.600 -0.068 0.000 2.454 71 c HA 0.613 5.183 4.570 -0.000 0.000 0.336 71 c C 0.064 174.009 174.090 -0.241 0.000 1.189 71 c CA -0.952 55.288 56.329 -0.148 0.000 1.877 71 c CB 1.185 43.636 42.510 -0.098 0.000 2.348 71 c HN 0.838 nan 8.230 nan 0.000 0.508 72 N N 0.799 119.183 118.700 -0.527 0.000 2.258 72 N HA 0.551 5.291 4.740 -0.000 0.000 0.299 72 N C -1.583 173.673 175.510 -0.422 0.000 1.047 72 N CA -0.300 52.443 53.050 -0.512 0.000 0.814 72 N CB 2.120 40.198 38.487 -0.680 0.000 1.413 72 N HN 0.675 nan 8.380 nan 0.000 0.478 73 F N 1.648 121.411 119.950 -0.311 0.000 2.493 73 F HA 0.506 5.033 4.527 -0.000 0.000 0.329 73 F C 0.793 176.497 175.800 -0.160 0.000 1.126 73 F CA -0.642 57.225 58.000 -0.222 0.000 0.937 73 F CB 1.098 39.999 39.000 -0.164 0.000 1.146 73 F HN 0.704 nan 8.300 nan 0.000 0.442 74 A N 3.206 125.486 122.820 -0.900 0.000 2.767 74 A HA -0.319 4.001 4.320 -0.000 0.000 0.282 74 A C 1.541 178.869 177.584 -0.427 0.000 1.416 74 A CA 1.677 53.208 52.037 -0.844 0.000 0.932 74 A CB -2.481 15.691 19.000 -1.379 0.000 0.979 74 A HN 1.518 nan 8.150 nan 0.000 0.616 75 S N -2.132 113.420 115.700 -0.246 0.000 2.503 75 S HA 0.276 4.746 4.470 -0.000 0.000 0.217 75 S C 1.142 175.707 174.600 -0.057 0.000 0.999 75 S CA 0.656 58.778 58.200 -0.131 0.000 0.914 75 S CB 0.189 63.339 63.200 -0.083 0.000 0.782 75 S HN 0.767 nan 8.310 nan 0.000 0.520 76 R N 1.156 121.656 120.500 -0.000 0.000 2.417 76 R HA 0.413 4.753 4.340 -0.000 0.000 0.189 76 R C -0.446 175.812 176.300 -0.071 0.000 1.249 76 R CA -0.456 55.656 56.100 0.021 0.000 1.171 76 R CB 0.212 30.593 30.300 0.134 0.000 2.071 76 R HN 0.197 nan 8.270 nan 0.000 0.537 77 N N 1.220 119.873 118.700 -0.079 0.000 2.757 77 N HA 0.182 4.922 4.740 -0.000 0.000 0.296 77 N C -1.583 173.791 175.510 -0.228 0.000 1.874 77 N CA -0.059 52.877 53.050 -0.190 0.000 0.885 77 N CB 0.913 39.300 38.487 -0.167 0.000 1.242 77 N HN 0.339 nan 8.380 nan 0.000 0.488 78 D N 0.191 120.493 120.400 -0.163 0.000 2.385 78 D HA 0.417 5.057 4.640 -0.000 0.000 0.254 78 D C -0.225 175.998 176.300 -0.127 0.000 1.053 78 D CA 0.086 54.097 54.000 0.019 0.000 0.992 78 D CB 1.131 42.072 40.800 0.235 0.000 1.145 78 D HN 0.085 nan 8.370 nan 0.000 0.523 79 Y N -0.826 119.560 120.300 0.144 0.000 2.605 79 Y HA 0.488 5.038 4.550 -0.000 0.000 0.343 79 Y C 0.182 176.052 175.900 -0.050 0.000 1.036 79 Y CA -1.040 57.037 58.100 -0.038 0.000 1.065 79 Y CB 1.687 40.026 38.460 -0.201 0.000 1.288 79 Y HN 0.216 nan 8.280 nan 0.000 0.481 80 S N -0.160 115.459 115.700 -0.135 0.000 2.540 80 S HA 0.777 5.247 4.470 -0.000 0.000 0.275 80 S C -1.969 172.353 174.600 -0.463 0.000 1.123 80 S CA -0.866 57.244 58.200 -0.150 0.000 0.907 80 S CB 1.141 64.421 63.200 0.133 0.000 1.081 80 S HN 0.493 nan 8.310 nan 0.000 0.476 81 Y N 0.413 120.465 120.300 -0.414 0.000 2.391 81 Y HA 0.682 5.232 4.550 -0.000 0.000 0.341 81 Y C -1.109 174.593 175.900 -0.329 0.000 0.965 81 Y CA -0.605 57.323 58.100 -0.287 0.000 1.067 81 Y CB 1.546 39.596 38.460 -0.685 0.000 1.199 81 Y HN 0.793 nan 8.280 nan 0.000 0.450 82 W N 3.407 124.851 121.300 0.241 0.000 2.915 82 W HA 0.645 5.305 4.660 -0.000 0.000 0.337 82 W C -1.134 175.538 176.519 0.256 0.000 1.102 82 W CA -0.988 56.503 57.345 0.243 0.000 1.224 82 W CB 1.075 30.718 29.460 0.305 0.000 1.416 82 W HN 0.247 nan 8.180 nan 0.000 0.503 83 L N 3.231 124.698 121.223 0.408 0.000 2.485 83 L HA 0.158 4.498 4.340 -0.000 0.000 0.275 83 L C 0.983 178.044 176.870 0.318 0.000 1.207 83 L CA 0.445 55.470 54.840 0.308 0.000 0.855 83 L CB 0.241 42.400 42.059 0.167 0.000 1.114 83 L HN 0.631 nan 8.230 nan 0.000 0.485 84 S N 0.708 116.571 115.700 0.273 0.000 2.767 84 S HA 0.723 5.193 4.470 -0.000 0.000 0.300 84 S C -0.137 174.572 174.600 0.183 0.000 1.123 84 S CA -0.482 57.869 58.200 0.252 0.000 0.992 84 S CB 1.921 65.315 63.200 0.324 0.000 1.138 84 S HN 0.678 nan 8.310 nan 0.000 0.550 85 T N -2.810 111.838 114.554 0.156 0.000 2.870 85 T HA 0.594 4.944 4.350 -0.000 0.000 0.277 85 T C -2.442 172.280 174.700 0.037 0.000 1.000 85 T CA -1.844 60.293 62.100 0.062 0.000 0.982 85 T CB 0.404 69.268 68.868 -0.007 0.000 1.249 85 T HN 0.338 nan 8.240 nan 0.000 0.589 86 P HA 0.170 nan 4.420 nan 0.000 0.242 86 P C 0.043 177.289 177.300 -0.089 0.000 1.197 86 P CA 0.180 63.252 63.100 -0.048 0.000 0.765 86 P CB -0.066 31.603 31.700 -0.051 0.000 0.936 87 E N 1.669 121.774 120.200 -0.157 0.000 2.694 87 E HA -0.025 4.325 4.350 -0.000 0.000 0.250 87 E C -2.027 174.455 176.600 -0.196 0.000 0.963 87 E CA -1.335 54.867 56.400 -0.329 0.000 0.949 87 E CB -0.435 28.800 29.700 -0.774 0.000 0.911 87 E HN 0.146 nan 8.360 nan 0.000 0.500 88 P HA 0.067 nan 4.420 nan 0.000 0.272 88 P C -0.516 176.899 177.300 0.191 0.000 1.223 88 P CA 0.091 63.191 63.100 -0.001 0.000 0.784 88 P CB 0.592 32.275 31.700 -0.030 0.000 0.923 89 M N 2.626 122.343 119.600 0.194 0.000 2.255 89 M HA 0.303 4.783 4.480 -0.000 0.000 0.336 89 M C -1.879 174.509 176.300 0.146 0.000 1.135 89 M CA -1.564 53.886 55.300 0.250 0.000 1.145 89 M CB -0.194 32.470 32.600 0.106 0.000 1.473 89 M HN 0.226 nan 8.290 nan 0.000 0.462 90 P HA 0.040 nan 4.420 nan 0.000 0.270 90 P C 0.374 177.695 177.300 0.036 0.000 1.223 90 P CA -0.080 63.066 63.100 0.077 0.000 0.785 90 P CB 0.494 32.229 31.700 0.059 0.000 0.923 91 M N 1.559 121.173 119.600 0.023 0.000 2.279 91 M HA -0.161 4.318 4.480 -0.000 0.000 0.264 91 M C 1.445 177.748 176.300 0.006 0.000 1.062 91 M CA 2.008 57.314 55.300 0.010 0.000 1.099 91 M CB -0.224 32.379 32.600 0.006 0.000 1.394 91 M HN 0.425 nan 8.290 nan 0.000 0.426 92 S N -0.185 115.520 115.700 0.007 0.000 2.522 92 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 92 S C 1.198 175.797 174.600 -0.001 0.000 0.986 92 S CA 0.722 58.925 58.200 0.003 0.000 0.929 92 S CB -0.501 62.702 63.200 0.004 0.000 0.769 92 S HN 0.728 nan 8.310 nan 0.000 0.529 93 M N -0.693 118.903 119.600 -0.006 0.000 2.818 93 M HA -0.202 4.278 4.480 -0.000 0.000 0.194 93 M C 0.340 176.620 176.300 -0.034 0.000 0.586 93 M CA 0.588 55.875 55.300 -0.022 0.000 0.664 93 M CB -2.406 30.183 32.600 -0.017 0.000 2.418 93 M HN 0.576 nan 8.290 nan 0.000 0.517 94 A N 0.054 122.860 122.820 -0.025 0.000 2.293 94 A HA 0.737 5.057 4.320 -0.000 0.000 0.302 94 A C -2.071 175.483 177.584 -0.049 0.000 1.119 94 A CA -1.244 50.781 52.037 -0.020 0.000 0.823 94 A CB 0.204 19.201 19.000 -0.005 0.000 1.097 94 A HN 0.105 nan 8.150 nan 0.000 0.491 95 P HA 0.049 nan 4.420 nan 0.000 0.263 95 P C -0.793 176.456 177.300 -0.084 0.000 1.168 95 P CA 0.798 63.871 63.100 -0.045 0.000 0.759 95 P CB 0.136 31.861 31.700 0.041 0.000 0.782 96 I N 2.072 122.545 120.570 -0.162 0.000 2.428 96 I HA 0.426 4.596 4.170 -0.000 0.000 0.296 96 I C 0.863 176.906 176.117 -0.123 0.000 0.985 96 I CA -0.203 60.987 61.300 -0.184 0.000 1.260 96 I CB 1.495 39.250 38.000 -0.408 0.000 1.389 96 I HN 0.350 nan 8.210 nan 0.000 0.484 97 T N 1.094 115.604 114.554 -0.074 0.000 2.883 97 T HA 0.755 5.105 4.350 -0.000 0.000 0.296 97 T C 0.349 175.032 174.700 -0.029 0.000 1.117 97 T CA -0.172 61.901 62.100 -0.046 0.000 1.006 97 T CB 1.547 70.398 68.868 -0.028 0.000 1.191 97 T HN 1.100 nan 8.240 nan 0.000 0.508 98 G N 1.417 110.205 108.800 -0.018 0.000 2.634 98 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.309 98 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.309 98 G C 0.753 175.644 174.900 -0.015 0.000 1.265 98 G CA 0.656 45.751 45.100 -0.010 0.000 0.998 98 G HN 0.864 nan 8.290 nan 0.000 0.551 99 E N 1.396 121.588 120.200 -0.013 0.000 2.338 99 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 99 E C 2.269 178.862 176.600 -0.012 0.000 1.007 99 E CA 0.829 57.217 56.400 -0.020 0.000 0.849 99 E CB -0.270 29.423 29.700 -0.011 0.000 0.774 99 E HN 0.476 nan 8.360 nan 0.000 0.506 100 N N 0.794 119.499 118.700 0.009 0.000 2.520 100 N HA -0.060 4.680 4.740 -0.000 0.000 0.185 100 N C 1.829 177.412 175.510 0.122 0.000 1.068 100 N CA 0.459 53.547 53.050 0.063 0.000 0.911 100 N CB 0.001 38.526 38.487 0.063 0.000 0.961 100 N HN 0.300 nan 8.380 nan 0.000 0.446 101 I N 0.698 121.273 120.570 0.007 0.000 2.353 101 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 101 I C 2.536 178.619 176.117 -0.056 0.000 1.119 101 I CA 0.480 61.751 61.300 -0.048 0.000 1.417 101 I CB -0.115 37.779 38.000 -0.176 0.000 1.078 101 I HN 0.017 nan 8.210 nan 0.000 0.421 102 R N 1.833 122.242 120.500 -0.152 0.000 2.119 102 R HA -0.194 4.146 4.340 -0.000 0.000 0.246 102 R C -0.695 175.548 176.300 -0.094 0.000 1.146 102 R CA 2.051 58.037 56.100 -0.190 0.000 0.962 102 R CB -1.368 28.860 30.300 -0.119 0.000 0.863 102 R HN 0.210 nan 8.270 nan 0.000 0.442 103 P HA -0.083 nan 4.420 nan 0.000 0.225 103 P C 0.150 177.281 177.300 -0.281 0.000 1.148 103 P CA 1.126 64.114 63.100 -0.186 0.000 0.779 103 P CB 0.040 31.573 31.700 -0.278 0.000 0.780 104 F N -1.697 118.193 119.950 -0.100 0.000 2.749 104 F HA 0.129 4.656 4.527 -0.000 0.000 0.300 104 F C 1.078 176.842 175.800 -0.059 0.000 1.103 104 F CA -0.046 57.920 58.000 -0.057 0.000 1.342 104 F CB 0.025 38.985 39.000 -0.066 0.000 1.098 104 F HN -0.216 nan 8.300 nan 0.000 0.586 105 I N 0.126 120.708 120.570 0.021 0.000 2.353 105 I HA 0.139 4.309 4.170 -0.000 0.000 0.293 105 I C 0.686 176.876 176.117 0.122 0.000 0.992 105 I CA -0.641 60.670 61.300 0.019 0.000 1.268 105 I CB 0.974 38.807 38.000 -0.278 0.000 1.387 105 I HN -0.158 nan 8.210 nan 0.000 0.478 106 S N 6.972 122.798 115.700 0.209 0.000 2.576 106 S HA 0.322 4.792 4.470 -0.000 0.000 0.276 106 S C 0.224 174.963 174.600 0.232 0.000 1.339 106 S CA -0.405 57.916 58.200 0.202 0.000 1.039 106 S CB 0.585 63.925 63.200 0.234 0.000 0.902 106 S HN 0.448 nan 8.310 nan 0.000 0.516 107 R N 1.220 121.801 120.500 0.134 0.000 2.674 107 R HA 0.673 5.013 4.340 -0.000 0.000 0.266 107 R C -0.316 176.065 176.300 0.134 0.000 1.016 107 R CA -0.525 55.614 56.100 0.064 0.000 1.062 107 R CB 0.806 31.067 30.300 -0.065 0.000 1.142 107 R HN 0.904 nan 8.270 nan 0.000 0.517 108 c N -1.977 116.697 118.600 0.123 0.000 3.241 108 c HA 0.945 5.515 4.570 -0.000 0.000 0.312 108 c C -0.627 173.547 174.090 0.140 0.000 1.350 108 c CA -1.248 55.119 56.329 0.064 0.000 1.415 108 c CB 1.461 43.987 42.510 0.026 0.000 1.770 108 c HN 0.829 nan 8.230 nan 0.000 0.466 109 A N 0.679 123.513 122.820 0.022 0.000 2.393 109 A HA 0.808 5.128 4.320 -0.000 0.000 0.306 109 A C -1.146 176.358 177.584 -0.133 0.000 1.050 109 A CA -0.445 51.583 52.037 -0.014 0.000 0.724 109 A CB 1.297 20.318 19.000 0.036 0.000 1.248 109 A HN 1.382 nan 8.150 nan 0.000 0.424 110 V N 1.695 121.462 119.914 -0.244 0.000 2.347 110 V HA 0.414 4.534 4.120 -0.000 0.000 0.280 110 V C -0.352 175.614 176.094 -0.213 0.000 1.021 110 V CA -0.408 61.727 62.300 -0.275 0.000 0.847 110 V CB 0.665 32.148 31.823 -0.567 0.000 0.990 110 V HN 1.015 nan 8.190 nan 0.000 0.444 111 c N 3.487 122.030 118.600 -0.094 0.000 2.561 111 c HA 0.540 5.110 4.570 -0.000 0.000 0.319 111 c C 0.157 174.246 174.090 -0.003 0.000 1.198 111 c CA -1.131 55.172 56.329 -0.044 0.000 1.665 111 c CB 1.278 43.796 42.510 0.012 0.000 2.258 111 c HN 0.798 nan 8.230 nan 0.000 0.493 112 E N 1.142 121.345 120.200 0.004 0.000 2.229 112 E HA 0.520 4.870 4.350 -0.000 0.000 0.283 112 E C -0.298 176.345 176.600 0.072 0.000 1.030 112 E CA 0.062 56.482 56.400 0.034 0.000 0.836 112 E CB 1.365 31.074 29.700 0.015 0.000 1.068 112 E HN 0.825 nan 8.360 nan 0.000 0.401 113 A N 4.723 127.619 122.820 0.127 0.000 2.340 113 A HA 0.478 4.798 4.320 -0.000 0.000 0.331 113 A C -2.072 175.642 177.584 0.216 0.000 1.140 113 A CA -1.506 50.614 52.037 0.137 0.000 0.801 113 A CB 0.984 20.055 19.000 0.119 0.000 1.234 113 A HN 0.372 nan 8.150 nan 0.000 0.469 114 P HA 0.011 nan 4.420 nan 0.000 0.216 114 P C 0.519 177.944 177.300 0.209 0.000 1.153 114 P CA 2.115 65.312 63.100 0.163 0.000 0.848 114 P CB 0.306 32.039 31.700 0.055 0.000 0.787 115 A N -2.317 120.466 122.820 -0.062 0.000 2.486 115 A HA 0.674 4.993 4.320 -0.000 0.000 0.277 115 A C -0.362 176.724 177.584 -0.831 0.000 1.282 115 A CA -0.545 51.160 52.037 -0.554 0.000 0.784 115 A CB 0.324 19.047 19.000 -0.461 0.000 1.350 115 A HN -0.247 nan 8.150 nan 0.000 0.454 116 M N 0.769 119.787 119.600 -0.970 0.000 2.240 116 M HA 0.361 4.841 4.480 -0.000 0.000 0.333 116 M C -0.407 175.805 176.300 -0.146 0.000 1.110 116 M CA 0.270 55.242 55.300 -0.546 0.000 1.173 116 M CB 0.477 32.871 32.600 -0.344 0.000 1.458 116 M HN 0.360 nan 8.290 nan 0.000 0.458 117 V N 3.564 123.484 119.914 0.009 0.000 2.960 117 V HA 0.748 4.868 4.120 -0.000 0.000 0.315 117 V C -0.074 176.070 176.094 0.083 0.000 1.087 117 V CA -0.797 61.548 62.300 0.075 0.000 0.982 117 V CB 2.203 34.023 31.823 -0.006 0.000 1.039 117 V HN 1.025 nan 8.190 nan 0.000 0.437 118 M N 2.162 121.766 119.600 0.006 0.000 2.880 118 M HA 0.970 5.450 4.480 -0.000 0.000 0.269 118 M C -1.599 174.591 176.300 -0.184 0.000 1.248 118 M CA -0.753 54.488 55.300 -0.098 0.000 0.821 118 M CB 2.262 34.728 32.600 -0.222 0.000 1.650 118 M HN 0.707 nan 8.290 nan 0.000 0.479 119 A N 1.267 123.982 122.820 -0.177 0.000 2.386 119 A HA 0.858 5.178 4.320 -0.000 0.000 0.311 119 A C -0.860 176.559 177.584 -0.276 0.000 1.068 119 A CA -0.618 51.276 52.037 -0.238 0.000 0.743 119 A CB 1.696 20.609 19.000 -0.144 0.000 1.258 119 A HN 1.449 nan 8.150 nan 0.000 0.429 120 V N -0.059 119.630 119.914 -0.376 0.000 2.680 120 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 120 V C -0.711 175.114 176.094 -0.449 0.000 1.052 120 V CA -0.718 61.402 62.300 -0.301 0.000 0.908 120 V CB 1.681 33.364 31.823 -0.233 0.000 1.001 120 V HN 0.882 nan 8.190 nan 0.000 0.431 121 H N 2.527 121.575 119.070 -0.036 0.000 2.538 121 H HA 0.451 5.007 4.556 -0.000 0.000 0.353 121 H C 0.602 175.923 175.328 -0.011 0.000 1.109 121 H CA 0.141 56.189 56.048 -0.000 0.000 1.192 121 H CB 2.475 32.255 29.762 0.030 0.000 1.555 121 H HN 0.894 nan 8.280 nan 0.000 0.518 122 S N 1.488 117.241 115.700 0.088 0.000 2.456 122 S HA -0.076 4.393 4.470 -0.000 0.000 0.224 122 S C 0.632 175.263 174.600 0.050 0.000 1.035 122 S CA 0.104 58.329 58.200 0.040 0.000 0.940 122 S CB 0.228 63.432 63.200 0.006 0.000 0.799 122 S HN 0.747 nan 8.310 nan 0.000 0.508 123 Q N 1.153 121.003 119.800 0.082 0.000 2.494 123 Q HA -0.156 4.184 4.340 -0.000 0.000 0.266 123 Q C 0.098 176.117 176.000 0.031 0.000 1.053 123 Q CA 0.974 56.815 55.803 0.063 0.000 1.029 123 Q CB -2.596 26.167 28.738 0.041 0.000 1.423 123 Q HN 0.925 nan 8.270 nan 0.000 0.516 124 T N -3.958 110.610 114.554 0.023 0.000 2.645 124 T HA 0.644 4.994 4.350 -0.000 0.000 0.300 124 T C 0.810 175.502 174.700 -0.013 0.000 1.210 124 T CA -0.410 61.686 62.100 -0.006 0.000 1.034 124 T CB 0.657 69.517 68.868 -0.014 0.000 1.537 124 T HN 0.298 nan 8.240 nan 0.000 0.492 125 I N -1.755 118.796 120.570 -0.030 0.000 3.059 125 I HA 0.212 4.382 4.170 -0.000 0.000 0.270 125 I C 1.024 177.115 176.117 -0.043 0.000 1.238 125 I CA -0.094 61.184 61.300 -0.038 0.000 1.478 125 I CB -0.229 37.747 38.000 -0.041 0.000 1.097 125 I HN 0.624 nan 8.210 nan 0.000 0.455 126 Q N 2.522 122.301 119.800 -0.035 0.000 2.314 126 Q HA 0.196 4.535 4.340 -0.000 0.000 0.258 126 Q C -0.236 175.737 176.000 -0.045 0.000 0.954 126 Q CA -0.595 55.186 55.803 -0.036 0.000 0.890 126 Q CB 1.040 29.762 28.738 -0.028 0.000 1.210 126 Q HN 0.290 nan 8.270 nan 0.000 0.410 127 I N 7.743 128.282 120.570 -0.052 0.000 2.505 127 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 127 I C -1.845 174.239 176.117 -0.054 0.000 1.104 127 I CA -1.921 59.342 61.300 -0.062 0.000 1.387 127 I CB 0.021 37.987 38.000 -0.055 0.000 1.404 127 I HN 0.560 nan 8.210 nan 0.000 0.528 128 P HA 0.036 nan 4.420 nan 0.000 0.265 128 P C -0.536 176.720 177.300 -0.074 0.000 1.193 128 P CA -0.140 62.920 63.100 -0.067 0.000 0.765 128 P CB 0.679 32.331 31.700 -0.082 0.000 0.823 129 Q N 1.133 120.895 119.800 -0.063 0.000 2.354 129 Q HA 0.233 4.573 4.340 -0.000 0.000 0.244 129 Q C -0.101 175.853 176.000 -0.078 0.000 0.969 129 Q CA -0.405 55.365 55.803 -0.055 0.000 0.885 129 Q CB 0.684 29.401 28.738 -0.036 0.000 1.241 129 Q HN 0.509 nan 8.270 nan 0.000 0.461 130 c N 3.339 121.903 118.600 -0.059 0.000 2.644 130 c HA 0.223 4.793 4.570 -0.000 0.000 0.417 130 c C -1.776 172.277 174.090 -0.062 0.000 1.304 130 c CA -1.092 55.195 56.329 -0.070 0.000 2.035 130 c CB -0.727 41.792 42.510 0.016 0.000 2.673 130 c HN 0.639 nan 8.230 nan 0.000 0.602 131 P HA 0.067 nan 4.420 nan 0.000 0.267 131 P C -0.089 177.290 177.300 0.131 0.000 1.200 131 P CA 0.324 63.332 63.100 -0.154 0.000 0.772 131 P CB 0.225 31.602 31.700 -0.538 0.000 0.855 132 T N 2.431 117.059 114.554 0.124 0.000 2.866 132 T HA 0.283 4.633 4.350 -0.000 0.000 0.293 132 T C 1.336 176.201 174.700 0.275 0.000 1.005 132 T CA 1.710 63.901 62.100 0.153 0.000 1.162 132 T CB -0.576 68.344 68.868 0.087 0.000 0.968 132 T HN 0.830 nan 8.240 nan 0.000 0.530 133 G N 2.724 111.631 108.800 0.178 0.000 2.141 133 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.231 133 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.231 133 G C -0.400 174.437 174.900 -0.104 0.000 0.984 133 G CA -0.613 44.510 45.100 0.037 0.000 0.660 133 G HN 0.655 nan 8.290 nan 0.000 0.525 134 W N 1.479 122.747 121.300 -0.055 0.000 2.781 134 W HA 0.679 5.339 4.660 -0.000 0.000 0.333 134 W C 0.518 177.000 176.519 -0.062 0.000 1.047 134 W CA -0.372 56.932 57.345 -0.068 0.000 1.236 134 W CB 1.409 30.820 29.460 -0.082 0.000 1.394 134 W HN 0.515 nan 8.180 nan 0.000 0.466 135 S N 0.786 116.551 115.700 0.110 0.000 2.646 135 S HA 0.619 5.089 4.470 -0.000 0.000 0.276 135 S C 0.028 174.661 174.600 0.054 0.000 1.222 135 S CA -0.795 57.441 58.200 0.060 0.000 1.014 135 S CB 1.707 64.918 63.200 0.019 0.000 0.991 135 S HN 0.375 nan 8.310 nan 0.000 0.533 136 S N 0.719 116.439 115.700 0.032 0.000 2.545 136 S HA 0.376 4.846 4.470 -0.000 0.000 0.275 136 S C 0.645 175.258 174.600 0.021 0.000 1.299 136 S CA -0.833 57.372 58.200 0.009 0.000 1.048 136 S CB -0.290 62.920 63.200 0.018 0.000 0.938 136 S HN 0.697 nan 8.310 nan 0.000 0.496 137 L N 3.068 124.274 121.223 -0.028 0.000 2.362 137 L HA 0.419 4.759 4.340 -0.000 0.000 0.204 137 L C 0.049 177.084 176.870 0.276 0.000 1.060 137 L CA -0.053 54.821 54.840 0.057 0.000 0.827 137 L CB 0.112 42.099 42.059 -0.120 0.000 1.027 137 L HN 0.878 nan 8.230 nan 0.000 0.474 138 W N 0.247 121.573 121.300 0.042 0.000 3.002 138 W HA 0.505 5.165 4.660 -0.000 0.000 0.346 138 W C -1.827 174.709 176.519 0.029 0.000 1.158 138 W CA -1.813 55.558 57.345 0.043 0.000 1.150 138 W CB -0.141 29.357 29.460 0.062 0.000 1.446 138 W HN -0.048 nan 8.180 nan 0.000 0.564 139 I N 0.758 121.559 120.570 0.386 0.000 2.957 139 I HA 1.106 5.276 4.170 -0.000 0.000 0.310 139 I C 0.175 176.477 176.117 0.307 0.000 1.063 139 I CA -0.657 60.772 61.300 0.215 0.000 1.033 139 I CB 1.995 40.041 38.000 0.076 0.000 1.230 139 I HN 1.101 nan 8.210 nan 0.000 0.447 140 G N 2.104 111.001 108.800 0.162 0.000 2.510 140 G HA2 0.469 4.429 3.960 -0.000 0.000 0.277 140 G HA3 0.469 4.429 3.960 -0.000 0.000 0.277 140 G C -2.248 172.638 174.900 -0.023 0.000 1.223 140 G CA -0.633 44.589 45.100 0.202 0.000 0.887 140 G HN 0.582 nan 8.290 nan 0.000 0.485 141 Y N 0.397 120.916 120.300 0.366 0.000 2.446 141 Y HA 0.584 5.134 4.550 -0.000 0.000 0.345 141 Y C 0.531 176.817 175.900 0.644 0.000 0.984 141 Y CA -0.745 57.611 58.100 0.428 0.000 1.058 141 Y CB 2.472 41.153 38.460 0.369 0.000 1.220 141 Y HN 0.299 nan 8.280 nan 0.000 0.455 142 S N 3.619 119.774 115.700 0.758 0.000 2.519 142 S HA 0.078 4.548 4.470 -0.000 0.000 0.320 142 S C -0.801 174.261 174.600 0.770 0.000 1.179 142 S CA -0.115 58.508 58.200 0.706 0.000 1.173 142 S CB -0.821 62.679 63.200 0.500 0.000 1.224 142 S HN 0.393 nan 8.310 nan 0.000 0.542 143 F N 4.680 124.841 119.950 0.351 0.000 2.391 143 F HA 0.406 4.933 4.527 -0.000 0.000 0.359 143 F C 0.617 176.361 175.800 -0.095 0.000 1.122 143 F CA -1.000 56.923 58.000 -0.129 0.000 1.120 143 F CB 0.580 39.451 39.000 -0.216 0.000 1.142 143 F HN 0.293 nan 8.300 nan 0.000 0.483 144 V N 5.925 125.638 119.914 -0.336 0.000 2.627 144 V HA 0.150 4.270 4.120 -0.000 0.000 0.239 144 V C 0.549 176.316 176.094 -0.545 0.000 1.077 144 V CA 1.313 63.404 62.300 -0.348 0.000 1.103 144 V CB -0.323 31.401 31.823 -0.165 0.000 0.802 144 V HN 0.782 nan 8.190 nan 0.000 0.482 145 M N -0.303 118.945 119.600 -0.587 0.000 3.419 145 M HA 0.594 5.074 4.480 -0.000 0.000 0.287 145 M C -1.567 174.547 176.300 -0.310 0.000 1.333 145 M CA -0.775 54.148 55.300 -0.628 0.000 0.843 145 M CB 2.333 34.570 32.600 -0.604 0.000 1.686 145 M HN 0.299 nan 8.290 nan 0.000 0.491 146 H N -1.396 117.566 119.070 -0.180 0.000 3.003 146 H HA 0.746 5.302 4.556 -0.000 0.000 0.327 146 H C -2.034 173.306 175.328 0.021 0.000 1.353 146 H CA -0.279 55.861 56.048 0.152 0.000 1.142 146 H CB 1.675 31.483 29.762 0.075 0.000 1.864 146 H HN 1.029 nan 8.280 nan 0.000 0.529 147 T N -1.685 113.109 114.554 0.400 0.000 2.883 147 T HA 0.623 4.973 4.350 -0.000 0.000 0.301 147 T C -0.383 174.542 174.700 0.376 0.000 1.158 147 T CA -0.200 62.044 62.100 0.241 0.000 1.007 147 T CB 2.722 71.745 68.868 0.259 0.000 1.186 147 T HN 0.710 nan 8.240 nan 0.000 0.499 148 S N -0.025 115.822 115.700 0.244 0.000 4.020 148 S HA 0.741 5.211 4.470 -0.000 0.000 0.201 148 S C -0.095 174.601 174.600 0.161 0.000 1.194 148 S CA 0.089 58.457 58.200 0.281 0.000 1.383 148 S CB -0.166 63.269 63.200 0.393 0.000 1.745 148 S HN 1.470 nan 8.310 nan 0.000 0.739 149 A N 0.539 123.433 122.820 0.124 0.000 2.546 149 A HA 0.457 4.777 4.320 -0.000 0.000 0.243 149 A C 1.364 178.922 177.584 -0.043 0.000 1.063 149 A CA 0.863 52.883 52.037 -0.028 0.000 0.757 149 A CB -1.450 17.352 19.000 -0.330 0.000 0.991 149 A HN 2.050 nan 8.150 nan 0.000 0.503 150 G N 1.218 110.024 108.800 0.011 0.000 2.166 150 G HA2 0.080 4.040 3.960 -0.000 0.000 0.260 150 G HA3 0.080 4.040 3.960 -0.000 0.000 0.260 150 G C 1.117 176.038 174.900 0.034 0.000 0.986 150 G CA 1.194 46.309 45.100 0.024 0.000 0.683 150 G HN 2.717 nan 8.290 nan 0.000 0.527 151 A N -2.215 120.641 122.820 0.060 0.000 2.861 151 A HA -0.164 4.156 4.320 -0.000 0.000 0.261 151 A C 0.755 178.354 177.584 0.024 0.000 1.351 151 A CA 2.352 54.437 52.037 0.080 0.000 0.904 151 A CB -1.304 17.743 19.000 0.078 0.000 1.076 151 A HN 0.998 nan 8.150 nan 0.000 0.729 152 E N -0.666 119.537 120.200 0.006 0.000 2.314 152 E HA 0.655 5.005 4.350 -0.000 0.000 0.262 152 E C 0.757 177.297 176.600 -0.100 0.000 1.093 152 E CA 0.808 57.187 56.400 -0.035 0.000 0.908 152 E CB 1.423 31.129 29.700 0.010 0.000 1.091 152 E HN 1.308 nan 8.360 nan 0.000 0.425 153 G N -0.327 108.306 108.800 -0.278 0.000 2.335 153 G HA2 0.421 4.381 3.960 -0.000 0.000 0.291 153 G HA3 0.421 4.381 3.960 -0.000 0.000 0.291 153 G C -1.092 173.295 174.900 -0.856 0.000 1.261 153 G CA 0.114 44.773 45.100 -0.735 0.000 0.871 153 G HN 0.667 nan 8.290 nan 0.000 0.491 154 S N -2.212 112.747 115.700 -1.235 0.000 2.727 154 S HA 0.950 5.420 4.470 -0.000 0.000 0.278 154 S C -0.093 173.895 174.600 -1.020 0.000 1.186 154 S CA 0.237 57.914 58.200 -0.872 0.000 0.836 154 S CB 1.439 64.271 63.200 -0.612 0.000 1.186 154 S HN 2.377 nan 8.310 nan 0.000 0.499 155 G N -0.558 107.883 108.800 -0.598 0.000 2.788 155 G HA2 0.639 4.599 3.960 -0.000 0.000 0.293 155 G HA3 0.639 4.599 3.960 -0.000 0.000 0.293 155 G C -2.021 172.682 174.900 -0.328 0.000 1.392 155 G CA -0.712 44.071 45.100 -0.528 0.000 0.810 155 G HN 0.586 nan 8.290 nan 0.000 0.508 156 Q N -0.668 118.949 119.800 -0.304 0.000 2.297 156 Q HA 0.678 5.018 4.340 -0.000 0.000 0.268 156 Q C -0.259 175.672 176.000 -0.115 0.000 1.045 156 Q CA -0.895 54.812 55.803 -0.160 0.000 0.861 156 Q CB 2.088 30.759 28.738 -0.111 0.000 1.344 156 Q HN 0.787 nan 8.270 nan 0.000 0.452 157 A N 2.082 124.875 122.820 -0.045 0.000 2.320 157 A HA 0.331 4.651 4.320 -0.000 0.000 0.287 157 A C 0.899 178.491 177.584 0.013 0.000 1.181 157 A CA -0.347 51.673 52.037 -0.029 0.000 0.831 157 A CB 0.004 19.001 19.000 -0.004 0.000 1.102 157 A HN 0.816 nan 8.150 nan 0.000 0.513 158 L N 2.145 123.360 121.223 -0.014 0.000 2.362 158 L HA -0.161 4.179 4.340 -0.000 0.000 0.219 158 L C 2.527 179.498 176.870 0.168 0.000 1.134 158 L CA 1.305 56.163 54.840 0.030 0.000 0.807 158 L CB -0.259 41.724 42.059 -0.127 0.000 0.927 158 L HN 0.837 nan 8.230 nan 0.000 0.447 159 A N -1.263 121.601 122.820 0.073 0.000 2.208 159 A HA 0.024 4.344 4.320 -0.000 0.000 0.209 159 A C 1.300 178.907 177.584 0.038 0.000 1.161 159 A CA 0.360 52.421 52.037 0.041 0.000 0.782 159 A CB -0.067 18.936 19.000 0.005 0.000 0.816 159 A HN 0.298 nan 8.150 nan 0.000 0.477 160 S N -0.820 114.925 115.700 0.074 0.000 2.608 160 S HA 0.478 4.948 4.470 -0.000 0.000 0.291 160 S C -2.013 172.654 174.600 0.113 0.000 1.146 160 S CA -1.480 56.768 58.200 0.080 0.000 1.043 160 S CB 1.322 64.575 63.200 0.088 0.000 1.037 160 S HN 0.010 nan 8.310 nan 0.000 0.520 161 P HA 0.039 nan 4.420 nan 0.000 0.221 161 P C 1.406 178.913 177.300 0.345 0.000 1.145 161 P CA 1.034 64.216 63.100 0.137 0.000 0.795 161 P CB -0.193 31.563 31.700 0.092 0.000 0.775 162 G N 0.061 109.045 108.800 0.305 0.000 2.470 162 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 162 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 162 G C 1.416 176.521 174.900 0.342 0.000 1.121 162 G CA 1.041 46.340 45.100 0.331 0.000 0.766 162 G HN 0.423 nan 8.290 nan 0.000 0.553 163 S N -1.965 113.921 115.700 0.310 0.000 2.631 163 S HA 0.149 4.619 4.470 -0.000 0.000 0.217 163 S C 0.677 175.588 174.600 0.519 0.000 0.958 163 S CA -0.113 58.296 58.200 0.348 0.000 0.920 163 S CB -0.225 63.139 63.200 0.273 0.000 0.776 163 S HN 0.178 nan 8.310 nan 0.000 0.517 164 c N 2.594 121.486 118.600 0.487 0.000 2.492 164 c HA 0.550 5.120 4.570 -0.000 0.000 0.284 164 c C -0.112 174.337 174.090 0.599 0.000 1.082 164 c CA -1.139 55.495 56.329 0.509 0.000 1.555 164 c CB -1.446 41.257 42.510 0.322 0.000 1.798 164 c HN 0.626 nan 8.230 nan 0.000 0.413 165 L N 4.645 126.208 121.223 0.567 0.000 2.367 165 L HA 0.234 4.574 4.340 -0.000 0.000 0.275 165 L C 1.423 178.567 176.870 0.457 0.000 1.129 165 L CA 0.242 55.350 54.840 0.448 0.000 0.839 165 L CB 1.080 43.349 42.059 0.350 0.000 1.133 165 L HN 0.678 nan 8.230 nan 0.000 0.453 166 E N 1.620 121.987 120.200 0.278 0.000 2.150 166 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 166 E C 0.219 177.006 176.600 0.312 0.000 0.985 166 E CA 0.854 57.398 56.400 0.240 0.000 0.814 166 E CB 0.302 30.000 29.700 -0.004 0.000 0.752 166 E HN 0.494 nan 8.360 nan 0.000 0.466 167 E N 0.324 120.663 120.200 0.231 0.000 2.191 167 E HA 0.141 4.491 4.350 -0.000 0.000 0.263 167 E C -1.355 175.275 176.600 0.050 0.000 0.881 167 E CA -0.576 55.918 56.400 0.158 0.000 0.757 167 E CB 0.898 30.642 29.700 0.073 0.000 1.147 167 E HN -0.090 nan 8.360 nan 0.000 0.414 168 F N 5.041 124.767 119.950 -0.374 0.000 2.529 168 F HA 0.266 4.793 4.527 -0.000 0.000 0.365 168 F C -0.433 175.157 175.800 -0.349 0.000 1.102 168 F CA 0.136 57.747 58.000 -0.648 0.000 1.271 168 F CB 0.412 38.589 39.000 -1.372 0.000 1.120 168 F HN 0.331 nan 8.300 nan 0.000 0.579 169 R N 4.367 124.193 120.500 -1.124 0.000 2.564 169 R HA 0.172 4.512 4.340 -0.000 0.000 0.284 169 R C 0.418 176.239 176.300 -0.798 0.000 1.031 169 R CA -0.606 55.077 56.100 -0.696 0.000 0.904 169 R CB 1.669 31.813 30.300 -0.260 0.000 1.199 169 R HN 0.721 nan 8.270 nan 0.000 0.443 170 S N 1.303 116.677 115.700 -0.544 0.000 2.382 170 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 170 S C 0.893 175.446 174.600 -0.077 0.000 1.027 170 S CA 1.669 59.737 58.200 -0.219 0.000 0.991 170 S CB 0.160 63.325 63.200 -0.058 0.000 0.823 170 S HN 0.688 nan 8.310 nan 0.000 0.469 171 A N 1.669 124.408 122.820 -0.135 0.000 2.842 171 A HA 0.492 4.811 4.320 -0.000 0.000 0.339 171 A C -1.880 175.666 177.584 -0.063 0.000 1.177 171 A CA -1.218 50.742 52.037 -0.130 0.000 0.797 171 A CB 0.665 19.581 19.000 -0.141 0.000 1.094 171 A HN 0.178 nan 8.150 nan 0.000 0.474 172 P HA 0.058 nan 4.420 nan 0.000 0.237 172 P C -0.138 177.294 177.300 0.219 0.000 1.178 172 P CA 0.685 63.809 63.100 0.040 0.000 0.766 172 P CB -0.365 31.273 31.700 -0.104 0.000 0.876 173 F N -1.507 118.547 119.950 0.174 0.000 2.629 173 F HA 0.710 5.237 4.527 -0.000 0.000 0.316 173 F C -1.060 174.817 175.800 0.128 0.000 1.081 173 F CA -2.085 56.020 58.000 0.175 0.000 0.954 173 F CB 0.939 40.026 39.000 0.145 0.000 1.337 173 F HN -0.325 nan 8.300 nan 0.000 0.474 174 I N 1.080 121.793 120.570 0.239 0.000 2.740 174 I HA 0.405 4.575 4.170 -0.000 0.000 0.303 174 I C -1.158 175.093 176.117 0.223 0.000 1.044 174 I CA -0.694 60.506 61.300 -0.167 0.000 1.064 174 I CB 2.041 39.786 38.000 -0.425 0.000 1.249 174 I HN 0.933 nan 8.210 nan 0.000 0.433 175 E N 6.109 126.367 120.200 0.097 0.000 2.156 175 E HA 0.427 4.777 4.350 -0.000 0.000 0.279 175 E C -1.723 174.740 176.600 -0.228 0.000 0.965 175 E CA -0.582 55.851 56.400 0.055 0.000 0.789 175 E CB 1.281 31.216 29.700 0.392 0.000 1.098 175 E HN 0.648 nan 8.360 nan 0.000 0.397 176 c N 3.203 121.582 118.600 -0.368 0.000 2.667 176 c HA 0.588 5.158 4.570 -0.000 0.000 0.323 176 c C -0.751 173.016 174.090 -0.538 0.000 1.214 176 c CA -0.656 55.420 56.329 -0.421 0.000 1.721 176 c CB 0.872 43.341 42.510 -0.069 0.000 2.275 176 c HN 0.871 nan 8.230 nan 0.000 0.491 177 H N -0.746 118.258 119.070 -0.110 0.000 2.797 177 H HA 0.444 5.000 4.556 -0.000 0.000 0.372 177 H C 1.091 176.282 175.328 -0.229 0.000 1.168 177 H CA -0.191 55.718 56.048 -0.232 0.000 1.163 177 H CB 1.070 30.679 29.762 -0.255 0.000 1.778 177 H HN 0.772 nan 8.280 nan 0.000 0.551 178 G N 0.279 108.983 108.800 -0.159 0.000 2.485 178 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.221 178 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.221 178 G C 1.495 176.261 174.900 -0.223 0.000 1.115 178 G CA 0.565 45.511 45.100 -0.256 0.000 0.751 178 G HN 0.576 nan 8.290 nan 0.000 0.567 179 R N -0.121 120.297 120.500 -0.138 0.000 2.237 179 R HA 0.118 4.458 4.340 -0.000 0.000 0.219 179 R C 1.869 178.120 176.300 -0.083 0.000 1.080 179 R CA 0.884 56.917 56.100 -0.110 0.000 0.995 179 R CB -0.148 30.106 30.300 -0.076 0.000 0.875 179 R HN 0.427 nan 8.270 nan 0.000 0.462 180 G N -0.083 108.672 108.800 -0.074 0.000 2.163 180 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.213 180 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.213 180 G C 0.115 174.994 174.900 -0.034 0.000 0.991 180 G CA 0.271 45.335 45.100 -0.059 0.000 0.653 180 G HN 0.452 nan 8.290 nan 0.000 0.518 181 T N -1.647 112.905 114.554 -0.003 0.000 2.928 181 T HA 0.714 5.064 4.350 -0.000 0.000 0.284 181 T C 0.105 174.742 174.700 -0.106 0.000 1.008 181 T CA -0.191 61.916 62.100 0.011 0.000 1.057 181 T CB 2.700 71.656 68.868 0.147 0.000 1.018 181 T HN 0.758 nan 8.240 nan 0.000 0.493 182 c N 2.054 120.566 118.600 -0.147 0.000 3.090 182 c HA 0.957 5.527 4.570 -0.000 0.000 0.305 182 c C -0.253 173.677 174.090 -0.268 0.000 1.292 182 c CA -0.629 55.553 56.329 -0.246 0.000 1.482 182 c CB 1.847 44.217 42.510 -0.233 0.000 1.897 182 c HN 1.168 nan 8.230 nan 0.000 0.469 183 N N -0.930 117.574 118.700 -0.326 0.000 3.836 183 N HA 0.317 5.057 4.740 -0.000 0.000 0.229 183 N C -2.291 172.884 175.510 -0.559 0.000 1.375 183 N CA -0.579 52.191 53.050 -0.465 0.000 0.838 183 N CB 0.463 38.649 38.487 -0.502 0.000 1.447 183 N HN 0.621 nan 8.380 nan 0.000 0.458 184 Y N 0.776 120.799 120.300 -0.460 0.000 2.330 184 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 184 Y C -0.508 175.097 175.900 -0.492 0.000 1.036 184 Y CA -0.161 57.751 58.100 -0.314 0.000 1.125 184 Y CB 1.047 39.386 38.460 -0.202 0.000 1.194 184 Y HN 0.323 nan 8.280 nan 0.000 0.469 185 Y N 0.084 120.469 120.300 0.141 0.000 2.468 185 Y HA 0.476 5.026 4.550 -0.000 0.000 0.342 185 Y C 0.995 176.911 175.900 0.026 0.000 1.021 185 Y CA -0.875 57.281 58.100 0.093 0.000 1.079 185 Y CB 1.943 40.475 38.460 0.121 0.000 1.226 185 Y HN 0.736 nan 8.280 nan 0.000 0.460 186 A N 1.651 124.560 122.820 0.149 0.000 1.986 186 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 186 A C 1.777 179.307 177.584 -0.090 0.000 1.171 186 A CA 2.187 54.238 52.037 0.023 0.000 0.640 186 A CB -0.664 18.357 19.000 0.036 0.000 0.811 186 A HN 0.865 nan 8.150 nan 0.000 0.451 187 N N 0.448 119.123 118.700 -0.041 0.000 2.461 187 N HA 0.216 4.955 4.740 -0.000 0.000 0.188 187 N C 0.472 175.798 175.510 -0.308 0.000 1.134 187 N CA 0.724 53.663 53.050 -0.185 0.000 0.878 187 N CB -0.635 37.844 38.487 -0.013 0.000 0.972 187 N HN 0.391 nan 8.380 nan 0.000 0.456 188 A N 0.233 122.962 122.820 -0.153 0.000 2.425 188 A HA 0.438 4.758 4.320 -0.000 0.000 0.249 188 A C -1.042 176.426 177.584 -0.194 0.000 1.084 188 A CA -0.131 51.891 52.037 -0.025 0.000 0.781 188 A CB -0.025 18.977 19.000 0.003 0.000 1.019 188 A HN 0.364 nan 8.150 nan 0.000 0.490 189 Y N 0.407 120.840 120.300 0.221 0.000 2.492 189 Y HA 0.467 5.017 4.550 -0.000 0.000 0.346 189 Y C 0.428 176.433 175.900 0.175 0.000 0.997 189 Y CA -0.538 57.610 58.100 0.079 0.000 1.025 189 Y CB 2.586 41.013 38.460 -0.056 0.000 1.263 189 Y HN 0.800 nan 8.280 nan 0.000 0.454 190 S N 2.060 117.913 115.700 0.255 0.000 2.482 190 S HA 0.737 5.207 4.470 -0.000 0.000 0.303 190 S C -1.287 173.315 174.600 0.004 0.000 1.091 190 S CA -0.695 57.703 58.200 0.331 0.000 1.057 190 S CB 0.895 64.362 63.200 0.445 0.000 1.031 190 S HN 0.414 nan 8.310 nan 0.000 0.485 191 F N 1.585 121.548 119.950 0.022 0.000 2.458 191 F HA 0.677 5.204 4.527 -0.000 0.000 0.336 191 F C -0.613 175.105 175.800 -0.137 0.000 1.114 191 F CA -0.612 57.396 58.000 0.013 0.000 0.987 191 F CB 1.343 40.301 39.000 -0.070 0.000 1.130 191 F HN 0.626 nan 8.300 nan 0.000 0.458 192 W N 3.244 124.764 121.300 0.366 0.000 2.882 192 W HA 0.654 5.313 4.660 -0.000 0.000 0.345 192 W C -1.129 175.529 176.519 0.231 0.000 1.125 192 W CA -0.933 56.623 57.345 0.351 0.000 1.167 192 W CB 0.870 30.579 29.460 0.415 0.000 1.431 192 W HN 0.177 nan 8.180 nan 0.000 0.543 193 L N 2.778 124.244 121.223 0.406 0.000 2.416 193 L HA 0.440 4.780 4.340 -0.000 0.000 0.272 193 L C 0.730 177.756 176.870 0.260 0.000 1.161 193 L CA -0.344 54.636 54.840 0.234 0.000 0.845 193 L CB 0.278 42.415 42.059 0.129 0.000 1.119 193 L HN 0.633 nan 8.230 nan 0.000 0.464 194 A N 2.148 125.079 122.820 0.186 0.000 2.264 194 A HA 0.570 4.889 4.320 -0.000 0.000 0.304 194 A C 0.119 177.769 177.584 0.110 0.000 1.100 194 A CA -0.456 51.681 52.037 0.167 0.000 0.839 194 A CB 0.690 19.781 19.000 0.152 0.000 1.121 194 A HN 0.715 nan 8.150 nan 0.000 0.496 195 T N -0.097 114.504 114.554 0.080 0.000 2.869 195 T HA 0.582 4.932 4.350 -0.000 0.000 0.295 195 T C -0.174 174.525 174.700 -0.000 0.000 0.987 195 T CA -0.289 61.822 62.100 0.018 0.000 1.109 195 T CB 0.270 69.110 68.868 -0.046 0.000 0.932 195 T HN 0.330 nan 8.240 nan 0.000 0.518 196 I N 2.096 122.661 120.570 -0.009 0.000 2.498 196 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 196 I C -0.053 176.048 176.117 -0.027 0.000 1.032 196 I CA -0.940 60.347 61.300 -0.021 0.000 1.073 196 I CB 2.011 39.993 38.000 -0.029 0.000 1.251 196 I HN 0.693 nan 8.210 nan 0.000 0.426 197 E N 4.771 124.954 120.200 -0.029 0.000 2.266 197 E HA 0.354 4.704 4.350 -0.000 0.000 0.277 197 E C 0.981 177.575 176.600 -0.011 0.000 1.018 197 E CA -0.656 55.731 56.400 -0.021 0.000 0.840 197 E CB 1.641 31.328 29.700 -0.021 0.000 1.082 197 E HN 0.301 nan 8.360 nan 0.000 0.395 198 R N 1.006 121.506 120.500 0.001 0.000 2.112 198 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 198 R C 1.994 178.319 176.300 0.041 0.000 1.137 198 R CA 1.997 58.109 56.100 0.021 0.000 0.944 198 R CB -0.900 29.416 30.300 0.026 0.000 0.857 198 R HN 0.603 nan 8.270 nan 0.000 0.435 199 S N 0.596 116.317 115.700 0.034 0.000 2.507 199 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 199 S C 1.195 175.824 174.600 0.048 0.000 0.988 199 S CA 0.757 58.985 58.200 0.047 0.000 0.944 199 S CB 0.086 63.304 63.200 0.031 0.000 0.762 199 S HN 0.203 nan 8.310 nan 0.000 0.526 200 E N 0.828 121.041 120.200 0.021 0.000 2.472 200 E HA 0.270 4.620 4.350 -0.000 0.000 0.196 200 E C 1.622 178.199 176.600 -0.038 0.000 1.033 200 E CA 0.052 56.454 56.400 0.004 0.000 0.886 200 E CB -0.349 29.347 29.700 -0.007 0.000 0.944 200 E HN 0.619 nan 8.360 nan 0.000 0.492 201 M N -0.355 119.204 119.600 -0.069 0.000 2.082 201 M HA -0.129 4.351 4.480 -0.000 0.000 0.258 201 M C 0.621 176.625 176.300 -0.493 0.000 1.069 201 M CA 1.649 56.776 55.300 -0.289 0.000 1.102 201 M CB -0.291 32.115 32.600 -0.323 0.000 1.336 201 M HN -0.009 nan 8.290 nan 0.000 0.404 202 F N 0.707 120.659 119.950 0.004 0.000 2.983 202 F HA 0.354 4.881 4.527 -0.000 0.000 0.307 202 F C 0.112 175.915 175.800 0.004 0.000 1.218 202 F CA -0.318 57.684 58.000 0.003 0.000 1.323 202 F CB 0.029 39.029 39.000 0.001 0.000 0.989 202 F HN -0.135 nan 8.300 nan 0.000 0.509 203 K N 0.362 120.810 120.400 0.080 0.000 2.395 203 K HA 0.321 4.641 4.320 -0.000 0.000 0.247 203 K C -0.438 176.179 176.600 0.028 0.000 0.973 203 K CA -1.308 55.016 56.287 0.061 0.000 0.828 203 K CB 2.632 35.161 32.500 0.049 0.000 1.272 203 K HN -0.038 nan 8.250 nan 0.000 0.439 204 K N 2.552 122.969 120.400 0.029 0.000 2.472 204 K HA 0.058 4.378 4.320 -0.000 0.000 0.280 204 K C -2.254 174.354 176.600 0.013 0.000 1.028 204 K CA -0.881 55.417 56.287 0.019 0.000 1.045 204 K CB 0.159 32.672 32.500 0.020 0.000 0.902 204 K HN 0.166 nan 8.250 nan 0.000 0.478 205 P HA 0.014 nan 4.420 nan 0.000 0.268 205 P C -1.110 176.203 177.300 0.021 0.000 1.204 205 P CA -0.028 63.079 63.100 0.012 0.000 0.768 205 P CB 0.793 32.498 31.700 0.009 0.000 0.842 206 T N 5.104 119.678 114.554 0.032 0.000 2.723 206 T HA 0.291 4.641 4.350 -0.000 0.000 0.297 206 T C -1.989 172.732 174.700 0.036 0.000 0.925 206 T CA -0.981 61.139 62.100 0.035 0.000 1.030 206 T CB -0.311 68.583 68.868 0.043 0.000 0.905 206 T HN 0.289 nan 8.240 nan 0.000 0.502 207 P HA 0.277 nan 4.420 nan 0.000 0.266 207 P C -0.722 176.574 177.300 -0.005 0.000 1.195 207 P CA -0.285 62.819 63.100 0.007 0.000 0.768 207 P CB 0.489 32.192 31.700 0.004 0.000 0.838 208 S N 0.074 115.749 115.700 -0.041 0.000 2.541 208 S HA 0.663 5.133 4.470 -0.000 0.000 0.271 208 S C -0.988 173.545 174.600 -0.112 0.000 1.133 208 S CA -0.743 57.406 58.200 -0.086 0.000 0.876 208 S CB 1.472 64.576 63.200 -0.159 0.000 1.105 208 S HN 0.230 nan 8.310 nan 0.000 0.470 209 T N 2.855 117.352 114.554 -0.094 0.000 2.864 209 T HA 0.514 4.864 4.350 -0.000 0.000 0.299 209 T C -0.646 174.001 174.700 -0.088 0.000 1.011 209 T CA -0.474 61.581 62.100 -0.076 0.000 0.975 209 T CB 0.280 69.126 68.868 -0.036 0.000 0.962 209 T HN 0.587 nan 8.240 nan 0.000 0.448 210 L N 3.270 124.427 121.223 -0.110 0.000 2.317 210 L HA 0.621 4.960 4.340 -0.000 0.000 0.281 210 L C 0.329 177.168 176.870 -0.053 0.000 1.024 210 L CA -0.985 53.795 54.840 -0.100 0.000 0.810 210 L CB 1.344 43.308 42.059 -0.157 0.000 1.240 210 L HN 0.330 nan 8.230 nan 0.000 0.427 211 K N 1.341 121.718 120.400 -0.038 0.000 2.238 211 K HA 0.729 5.049 4.320 -0.000 0.000 0.239 211 K C -0.239 176.345 176.600 -0.025 0.000 0.987 211 K CA -0.951 55.322 56.287 -0.023 0.000 0.857 211 K CB 1.686 34.176 32.500 -0.017 0.000 1.154 211 K HN 0.665 nan 8.250 nan 0.000 0.439 212 A N 0.362 123.171 122.820 -0.017 0.000 2.632 212 A HA 0.231 4.551 4.320 -0.000 0.000 0.229 212 A C 1.278 178.845 177.584 -0.028 0.000 1.047 212 A CA 1.438 53.464 52.037 -0.020 0.000 0.754 212 A CB -1.064 17.926 19.000 -0.016 0.000 0.969 212 A HN 0.975 nan 8.150 nan 0.000 0.509 213 G N 0.359 109.137 108.800 -0.036 0.000 2.253 213 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 213 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 213 G C 0.411 175.285 174.900 -0.044 0.000 0.998 213 G CA 0.930 46.008 45.100 -0.036 0.000 0.621 213 G HN 1.296 nan 8.290 nan 0.000 0.524 214 E N -0.317 119.853 120.200 -0.051 0.000 3.428 214 E HA 0.435 4.785 4.350 -0.000 0.000 0.191 214 E C 1.288 177.842 176.600 -0.077 0.000 0.980 214 E CA -0.401 55.971 56.400 -0.045 0.000 1.305 214 E CB 0.040 29.728 29.700 -0.019 0.000 1.105 214 E HN 0.234 nan 8.360 nan 0.000 0.455 215 L N 0.328 121.464 121.223 -0.146 0.000 2.121 215 L HA 0.178 4.518 4.340 -0.000 0.000 0.200 215 L C 1.962 178.564 176.870 -0.447 0.000 1.077 215 L CA 1.292 55.981 54.840 -0.251 0.000 0.766 215 L CB -0.347 41.575 42.059 -0.229 0.000 0.931 215 L HN 0.109 nan 8.230 nan 0.000 0.452 216 R N -0.850 119.291 120.500 -0.597 0.000 2.395 216 R HA -0.117 4.223 4.340 -0.000 0.000 0.203 216 R C 1.960 178.131 176.300 -0.214 0.000 1.076 216 R CA 0.834 56.575 56.100 -0.599 0.000 1.059 216 R CB -0.590 29.432 30.300 -0.464 0.000 0.860 216 R HN 0.396 nan 8.270 nan 0.000 0.476 217 T N -0.192 114.289 114.554 -0.122 0.000 2.614 217 T HA -0.173 4.177 4.350 -0.000 0.000 0.263 217 T C 1.106 175.816 174.700 0.016 0.000 1.055 217 T CA 1.379 63.479 62.100 0.000 0.000 1.162 217 T CB -0.023 68.918 68.868 0.122 0.000 0.863 217 T HN 0.343 nan 8.240 nan 0.000 0.414 218 H N 0.036 119.054 119.070 -0.088 0.000 2.536 218 H HA 0.398 4.954 4.556 -0.000 0.000 0.276 218 H C 0.007 175.326 175.328 -0.015 0.000 1.019 218 H CA -0.276 55.749 56.048 -0.038 0.000 1.159 218 H CB -0.240 29.510 29.762 -0.020 0.000 1.373 218 H HN 0.156 nan 8.280 nan 0.000 0.584 219 V N 0.911 120.849 119.914 0.041 0.000 2.406 219 V HA 0.105 4.225 4.120 -0.000 0.000 0.272 219 V C 0.695 176.876 176.094 0.145 0.000 1.043 219 V CA -0.766 61.582 62.300 0.080 0.000 0.915 219 V CB 1.470 33.230 31.823 -0.106 0.000 0.988 219 V HN 0.305 nan 8.190 nan 0.000 0.466 220 S N 5.939 121.761 115.700 0.203 0.000 2.560 220 S HA 0.270 4.739 4.470 -0.000 0.000 0.284 220 S C 0.191 174.904 174.600 0.188 0.000 1.327 220 S CA -0.443 57.864 58.200 0.178 0.000 1.055 220 S CB 0.212 63.535 63.200 0.205 0.000 0.868 220 S HN 0.627 nan 8.310 nan 0.000 0.506 221 R N 1.697 122.242 120.500 0.075 0.000 2.596 221 R HA 0.682 5.021 4.340 -0.000 0.000 0.267 221 R C -0.057 176.259 176.300 0.028 0.000 1.026 221 R CA -0.621 55.460 56.100 -0.031 0.000 1.087 221 R CB 0.368 30.588 30.300 -0.134 0.000 1.132 221 R HN 0.900 nan 8.270 nan 0.000 0.531 222 c N -1.355 117.224 118.600 -0.035 0.000 3.291 222 c HA 0.728 5.298 4.570 -0.000 0.000 0.316 222 c C -0.970 173.047 174.090 -0.122 0.000 1.391 222 c CA -0.888 55.363 56.329 -0.130 0.000 1.394 222 c CB 1.923 44.310 42.510 -0.204 0.000 1.744 222 c HN 0.799 nan 8.230 nan 0.000 0.461 223 Q N 0.545 120.224 119.800 -0.201 0.000 2.309 223 Q HA 0.672 5.012 4.340 -0.000 0.000 0.273 223 Q C -1.856 173.969 176.000 -0.292 0.000 1.040 223 Q CA -0.422 55.272 55.803 -0.181 0.000 0.834 223 Q CB 2.435 31.093 28.738 -0.133 0.000 1.345 223 Q HN 0.793 nan 8.270 nan 0.000 0.414 224 V N 3.214 122.867 119.914 -0.435 0.000 2.407 224 V HA 0.472 4.592 4.120 -0.000 0.000 0.278 224 V C -0.434 175.438 176.094 -0.370 0.000 1.037 224 V CA -0.322 61.630 62.300 -0.579 0.000 0.900 224 V CB 0.966 31.996 31.823 -1.322 0.000 0.983 224 V HN 0.861 nan 8.190 nan 0.000 0.459 225 c N 5.727 124.198 118.600 -0.216 0.000 2.707 225 c HA 0.742 5.312 4.570 -0.000 0.000 0.313 225 c C -0.054 174.141 174.090 0.176 0.000 1.209 225 c CA -0.907 55.414 56.329 -0.013 0.000 1.635 225 c CB 1.457 43.986 42.510 0.032 0.000 2.206 225 c HN 0.931 nan 8.230 nan 0.000 0.485 226 M N 2.595 122.308 119.600 0.188 0.000 2.393 226 M HA 0.480 4.960 4.480 -0.000 0.000 0.316 226 M C 0.143 176.361 176.300 -0.137 0.000 1.087 226 M CA -0.251 55.097 55.300 0.081 0.000 0.937 226 M CB 1.017 33.598 32.600 -0.031 0.000 1.668 226 M HN 0.735 nan 8.290 nan 0.000 0.438 227 R N 0.000 120.090 120.500 -0.683 0.000 2.786 227 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 227 R CA 0.000 55.369 56.100 -1.219 0.000 0.921 227 R CB 0.000 29.476 30.300 -1.374 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535