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_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 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 0.000 175.290 175.328 -0.063 0.000 0.993 4 H CA 0.000 56.080 56.048 0.053 0.000 1.023 4 H CB 0.000 29.839 29.762 0.128 0.000 1.292 5 G N 1.425 110.285 108.800 0.101 0.000 2.173 5 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.174 5 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.174 5 G C -0.407 174.460 174.900 -0.054 0.000 1.025 5 G CA -0.266 44.836 45.100 0.003 0.000 0.706 5 G HN 0.083 nan 8.290 nan 0.000 0.499 6 F N -0.020 119.957 119.950 0.045 0.000 2.471 6 F HA 0.666 5.193 4.527 -0.000 0.000 0.353 6 F C 1.172 176.987 175.800 0.025 0.000 1.113 6 F CA -0.163 57.861 58.000 0.039 0.000 1.262 6 F CB 0.798 39.821 39.000 0.038 0.000 1.146 6 F HN 0.027 nan 8.300 nan 0.000 0.578 7 L N 3.129 124.464 121.223 0.187 0.000 2.354 7 L HA 0.801 5.141 4.340 -0.000 0.000 0.269 7 L C -0.953 176.001 176.870 0.141 0.000 1.005 7 L CA -1.120 53.791 54.840 0.118 0.000 0.819 7 L CB 2.150 44.250 42.059 0.068 0.000 1.311 7 L HN 0.368 nan 8.230 nan 0.000 0.423 8 V N 0.953 120.940 119.914 0.122 0.000 2.733 8 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 8 V C -0.654 175.540 176.094 0.166 0.000 1.084 8 V CA 0.041 62.441 62.300 0.167 0.000 0.905 8 V CB 2.489 34.416 31.823 0.174 0.000 1.010 8 V HN 0.825 nan 8.190 nan 0.000 0.424 9 T N 7.041 121.714 114.554 0.198 0.000 2.859 9 T HA 0.610 4.960 4.350 -0.000 0.000 0.281 9 T C -0.510 174.254 174.700 0.107 0.000 1.005 9 T CA -0.422 61.736 62.100 0.096 0.000 1.025 9 T CB 1.297 70.207 68.868 0.070 0.000 0.977 9 T HN 0.781 nan 8.240 nan 0.000 0.458 10 R N 1.352 121.777 120.500 -0.126 0.000 2.686 10 R HA 0.392 4.732 4.340 -0.000 0.000 0.286 10 R C -1.205 174.862 176.300 -0.389 0.000 0.969 10 R CA -0.684 55.246 56.100 -0.284 0.000 0.898 10 R CB 0.939 31.052 30.300 -0.311 0.000 1.183 10 R HN 0.698 nan 8.270 nan 0.000 0.456 11 H N 1.705 120.715 119.070 -0.101 0.000 2.505 11 H HA 0.126 4.681 4.556 -0.000 0.000 0.338 11 H C 0.605 175.900 175.328 -0.056 0.000 1.057 11 H CA -0.237 55.807 56.048 -0.006 0.000 1.202 11 H CB 2.407 32.211 29.762 0.069 0.000 1.466 11 H HN 0.788 nan 8.280 nan 0.000 0.499 12 S N 2.088 117.835 115.700 0.079 0.000 2.436 12 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 12 S C 0.768 175.398 174.600 0.049 0.000 1.014 12 S CA 0.458 58.674 58.200 0.027 0.000 0.950 12 S CB 0.078 63.288 63.200 0.018 0.000 0.784 12 S HN 0.769 nan 8.310 nan 0.000 0.504 13 Q N 0.879 120.739 119.800 0.099 0.000 2.481 13 Q HA -0.165 4.175 4.340 -0.000 0.000 0.258 13 Q C 0.152 176.187 176.000 0.058 0.000 0.961 13 Q CA 1.047 56.903 55.803 0.089 0.000 1.121 13 Q CB -2.532 26.246 28.738 0.067 0.000 1.503 13 Q HN 0.940 nan 8.270 nan 0.000 0.544 14 T N -6.238 108.345 114.554 0.048 0.000 2.681 14 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 14 T C 0.870 175.578 174.700 0.014 0.000 1.157 14 T CA -0.130 61.979 62.100 0.015 0.000 1.025 14 T CB 1.473 70.338 68.868 -0.005 0.000 1.441 14 T HN 0.113 nan 8.240 nan 0.000 0.504 15 T N -1.770 112.775 114.554 -0.014 0.000 3.148 15 T HA 0.210 4.560 4.350 -0.000 0.000 0.253 15 T C -0.154 174.525 174.700 -0.034 0.000 1.134 15 T CA 0.044 62.134 62.100 -0.017 0.000 1.051 15 T CB -0.476 68.370 68.868 -0.036 0.000 0.959 15 T HN 0.561 nan 8.240 nan 0.000 0.525 16 D N 2.343 122.721 120.400 -0.036 0.000 2.225 16 D HA 0.335 4.975 4.640 -0.000 0.000 0.249 16 D C -0.396 175.864 176.300 -0.067 0.000 1.052 16 D CA -0.559 53.407 54.000 -0.057 0.000 0.909 16 D CB 0.934 41.706 40.800 -0.046 0.000 1.186 16 D HN 0.158 nan 8.370 nan 0.000 0.431 17 D N 2.103 122.428 120.400 -0.125 0.000 2.458 17 D HA 0.115 4.755 4.640 -0.000 0.000 0.243 17 D C -1.849 174.420 176.300 -0.051 0.000 1.146 17 D CA -0.660 53.244 54.000 -0.159 0.000 0.877 17 D CB 0.400 40.906 40.800 -0.490 0.000 1.176 17 D HN 0.133 nan 8.370 nan 0.000 0.461 18 P HA 0.133 nan 4.420 nan 0.000 0.279 18 P C -0.679 176.680 177.300 0.098 0.000 1.252 18 P CA -0.581 62.535 63.100 0.026 0.000 0.811 18 P CB 1.207 32.897 31.700 -0.017 0.000 1.035 19 Q N 0.146 119.982 119.800 0.060 0.000 2.235 19 Q HA 0.334 4.674 4.340 -0.000 0.000 0.256 19 Q C -0.701 175.342 176.000 0.071 0.000 0.951 19 Q CA -0.641 55.217 55.803 0.093 0.000 0.890 19 Q CB 1.155 29.929 28.738 0.060 0.000 1.279 19 Q HN 0.483 nan 8.270 nan 0.000 0.444 20 c N 4.552 123.195 118.600 0.071 0.000 2.662 20 c HA 0.211 4.781 4.570 -0.000 0.000 0.420 20 c C -1.932 172.216 174.090 0.098 0.000 1.314 20 c CA -0.919 55.449 56.329 0.066 0.000 1.963 20 c CB -0.644 41.885 42.510 0.030 0.000 2.686 20 c HN 0.676 nan 8.230 nan 0.000 0.609 21 P HA 0.170 nan 4.420 nan 0.000 0.269 21 P C -2.517 174.851 177.300 0.113 0.000 1.215 21 P CA -0.697 62.513 63.100 0.183 0.000 0.780 21 P CB -0.215 31.666 31.700 0.301 0.000 0.898 22 P HA 0.084 nan 4.420 nan 0.000 0.265 22 P C 0.938 178.266 177.300 0.047 0.000 1.193 22 P CA 1.335 64.471 63.100 0.060 0.000 0.765 22 P CB 0.085 31.818 31.700 0.054 0.000 0.823 23 G N 1.367 110.184 108.800 0.029 0.000 2.213 23 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 23 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 23 G C 0.269 175.176 174.900 0.011 0.000 0.992 23 G CA 0.263 45.370 45.100 0.012 0.000 0.632 23 G HN 0.828 nan 8.290 nan 0.000 0.511 24 T N -1.604 112.967 114.554 0.028 0.000 2.926 24 T HA 0.755 5.105 4.350 -0.000 0.000 0.289 24 T C -0.518 174.191 174.700 0.016 0.000 1.054 24 T CA 0.015 62.130 62.100 0.026 0.000 1.015 24 T CB 2.428 71.327 68.868 0.051 0.000 1.167 24 T HN 0.993 nan 8.240 nan 0.000 0.526 25 K N 0.724 121.123 120.400 -0.002 0.000 2.371 25 K HA 0.693 5.012 4.320 -0.000 0.000 0.251 25 K C -0.914 175.653 176.600 -0.055 0.000 0.934 25 K CA -1.136 55.141 56.287 -0.018 0.000 0.798 25 K CB 1.776 34.265 32.500 -0.017 0.000 1.204 25 K HN 0.518 nan 8.250 nan 0.000 0.427 26 I N 3.189 123.720 120.570 -0.066 0.000 2.692 26 I HA -0.032 4.138 4.170 -0.000 0.000 0.284 26 I C 0.125 176.137 176.117 -0.176 0.000 1.159 26 I CA -0.190 61.025 61.300 -0.142 0.000 1.423 26 I CB 0.369 38.300 38.000 -0.116 0.000 1.380 26 I HN 0.861 nan 8.210 nan 0.000 0.580 27 L N 6.329 127.360 121.223 -0.321 0.000 2.526 27 L HA 0.249 4.589 4.340 -0.000 0.000 0.210 27 L C -0.894 175.785 176.870 -0.319 0.000 1.048 27 L CA -0.214 54.387 54.840 -0.397 0.000 0.852 27 L CB 0.076 41.698 42.059 -0.728 0.000 1.128 27 L HN 0.723 nan 8.230 nan 0.000 0.482 28 Y N -3.390 116.833 120.300 -0.129 0.000 2.687 28 Y HA 0.507 5.057 4.550 -0.000 0.000 0.338 28 Y C -1.097 174.655 175.900 -0.247 0.000 1.189 28 Y CA -1.940 56.092 58.100 -0.114 0.000 1.097 28 Y CB 0.211 38.662 38.460 -0.015 0.000 1.342 28 Y HN -0.083 nan 8.280 nan 0.000 0.461 29 H N -0.215 118.999 119.070 0.240 0.000 2.651 29 H HA 0.920 5.476 4.556 -0.000 0.000 0.353 29 H C 0.297 175.667 175.328 0.069 0.000 1.178 29 H CA -0.017 56.099 56.048 0.113 0.000 1.224 29 H CB 2.098 31.866 29.762 0.010 0.000 1.702 29 H HN 1.107 nan 8.280 nan 0.000 0.550 30 G N -0.589 108.284 108.800 0.121 0.000 2.500 30 G HA2 0.264 4.223 3.960 -0.000 0.000 0.299 30 G HA3 0.264 4.223 3.960 -0.000 0.000 0.299 30 G C -1.971 172.853 174.900 -0.128 0.000 1.242 30 G CA -0.689 44.418 45.100 0.011 0.000 0.859 30 G HN 0.395 nan 8.290 nan 0.000 0.481 31 Y N 0.598 121.086 120.300 0.314 0.000 2.409 31 Y HA 0.551 5.101 4.550 -0.000 0.000 0.339 31 Y C 0.616 176.864 175.900 0.581 0.000 1.033 31 Y CA -0.570 57.767 58.100 0.395 0.000 1.094 31 Y CB 2.375 41.051 38.460 0.359 0.000 1.210 31 Y HN 0.292 nan 8.280 nan 0.000 0.456 32 S N 4.045 120.181 115.700 0.726 0.000 2.437 32 S HA 0.146 4.616 4.470 -0.000 0.000 0.304 32 S C -0.516 174.435 174.600 0.586 0.000 1.167 32 S CA -0.368 58.222 58.200 0.649 0.000 1.106 32 S CB -0.423 63.086 63.200 0.515 0.000 1.099 32 S HN 0.433 nan 8.310 nan 0.000 0.524 33 L N 5.091 126.491 121.223 0.294 0.000 2.265 33 L HA 0.399 4.739 4.340 -0.000 0.000 0.288 33 L C 0.523 177.318 176.870 -0.125 0.000 1.058 33 L CA -0.088 54.605 54.840 -0.245 0.000 0.809 33 L CB 0.847 42.668 42.059 -0.396 0.000 1.179 33 L HN 0.547 nan 8.230 nan 0.000 0.429 34 L N 6.129 127.258 121.223 -0.157 0.000 2.121 34 L HA 0.302 4.642 4.340 -0.000 0.000 0.200 34 L C -0.396 176.504 176.870 0.051 0.000 1.077 34 L CA 1.024 55.835 54.840 -0.048 0.000 0.766 34 L CB -0.124 41.891 42.059 -0.074 0.000 0.931 34 L HN 0.772 nan 8.230 nan 0.000 0.452 35 Y N -2.705 117.471 120.300 -0.206 0.000 2.750 35 Y HA 0.567 5.117 4.550 -0.000 0.000 0.335 35 Y C -1.120 174.770 175.900 -0.016 0.000 1.252 35 Y CA -1.543 56.465 58.100 -0.153 0.000 1.064 35 Y CB 0.277 38.644 38.460 -0.155 0.000 1.321 35 Y HN -0.090 nan 8.280 nan 0.000 0.451 36 V N -0.668 119.286 119.914 0.067 0.000 3.074 36 V HA 0.775 4.895 4.120 -0.000 0.000 0.314 36 V C -1.256 174.918 176.094 0.134 0.000 1.117 36 V CA -0.948 61.386 62.300 0.058 0.000 1.014 36 V CB 1.937 33.701 31.823 -0.099 0.000 1.057 36 V HN 1.013 nan 8.190 nan 0.000 0.438 37 Q N 0.418 120.343 119.800 0.209 0.000 2.275 37 Q HA 0.675 5.015 4.340 -0.000 0.000 0.266 37 Q C -0.595 175.572 176.000 0.278 0.000 1.002 37 Q CA -0.247 55.691 55.803 0.225 0.000 0.761 37 Q CB 1.859 30.743 28.738 0.244 0.000 1.255 37 Q HN 1.334 nan 8.270 nan 0.000 0.446 38 G N 2.437 111.298 108.800 0.102 0.000 2.530 38 G HA2 0.285 4.245 3.960 -0.000 0.000 0.316 38 G HA3 0.285 4.245 3.960 -0.000 0.000 0.316 38 G C -0.198 174.742 174.900 0.067 0.000 1.298 38 G CA -0.485 44.701 45.100 0.142 0.000 0.948 38 G HN 0.958 nan 8.290 nan 0.000 0.486 39 N N 1.944 120.681 118.700 0.061 0.000 2.721 39 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 39 N C 0.597 176.120 175.510 0.020 0.000 1.072 39 N CA 0.891 53.926 53.050 -0.025 0.000 0.710 39 N CB -0.315 38.095 38.487 -0.128 0.000 0.993 39 N HN 0.867 nan 8.380 nan 0.000 0.547 40 E N -3.306 116.949 120.200 0.092 0.000 4.028 40 E HA -0.229 4.121 4.350 -0.000 0.000 0.343 40 E C -0.596 176.027 176.600 0.039 0.000 0.700 40 E CA 0.928 57.377 56.400 0.081 0.000 1.288 40 E CB -0.727 29.002 29.700 0.049 0.000 1.677 40 E HN 0.481 nan 8.360 nan 0.000 0.424 41 R N 0.504 121.022 120.500 0.030 0.000 2.393 41 R HA 0.663 5.003 4.340 -0.000 0.000 0.310 41 R C 0.080 176.403 176.300 0.039 0.000 0.968 41 R CA 0.115 56.220 56.100 0.009 0.000 0.867 41 R CB 1.614 31.903 30.300 -0.019 0.000 1.124 41 R HN 0.143 nan 8.270 nan 0.000 0.450 42 A N 2.060 124.906 122.820 0.042 0.000 2.316 42 A HA 0.413 4.733 4.320 -0.000 0.000 0.284 42 A C -0.760 176.885 177.584 0.102 0.000 1.115 42 A CA -0.147 51.958 52.037 0.113 0.000 0.812 42 A CB 0.451 19.495 19.000 0.073 0.000 1.064 42 A HN 0.766 nan 8.150 nan 0.000 0.489 43 H N -0.034 119.053 119.070 0.028 0.000 3.017 43 H HA 0.552 5.108 4.556 -0.000 0.000 0.340 43 H C -0.028 175.309 175.328 0.016 0.000 1.014 43 H CA 0.244 56.271 56.048 -0.035 0.000 1.341 43 H CB 0.980 30.697 29.762 -0.074 0.000 1.739 43 H HN 0.899 nan 8.280 nan 0.000 0.506 44 G N 2.411 110.921 108.800 -0.483 0.000 2.521 44 G HA2 0.485 4.445 3.960 -0.000 0.000 0.323 44 G HA3 0.485 4.445 3.960 -0.000 0.000 0.323 44 G C -1.165 173.476 174.900 -0.431 0.000 1.211 44 G CA -0.723 44.174 45.100 -0.337 0.000 0.979 44 G HN 0.532 nan 8.290 nan 0.000 0.490 45 Q N 0.742 120.425 119.800 -0.195 0.000 2.309 45 Q HA 0.175 4.515 4.340 -0.000 0.000 0.270 45 Q C -1.116 174.869 176.000 -0.026 0.000 1.023 45 Q CA -0.638 55.100 55.803 -0.107 0.000 0.758 45 Q CB 2.294 31.004 28.738 -0.046 0.000 1.247 45 Q HN 0.746 nan 8.270 nan 0.000 0.455 46 D N 3.254 123.649 120.400 -0.009 0.000 2.472 46 D HA -0.035 4.605 4.640 -0.000 0.000 0.248 46 D C 0.943 177.316 176.300 0.122 0.000 1.174 46 D CA 0.161 54.182 54.000 0.035 0.000 0.883 46 D CB 0.922 41.744 40.800 0.036 0.000 1.149 46 D HN 0.567 nan 8.370 nan 0.000 0.488 47 L N 3.483 124.799 121.223 0.154 0.000 2.447 47 L HA -0.096 4.244 4.340 -0.000 0.000 0.225 47 L C 2.280 179.395 176.870 0.408 0.000 1.148 47 L CA 0.992 56.005 54.840 0.288 0.000 0.808 47 L CB -0.166 42.011 42.059 0.196 0.000 0.928 47 L HN 0.504 nan 8.230 nan 0.000 0.448 48 G N -1.004 107.966 108.800 0.284 0.000 3.042 48 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.212 48 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.212 48 G C 0.705 175.736 174.900 0.219 0.000 1.166 48 G CA 0.540 45.807 45.100 0.278 0.000 0.767 48 G HN 0.370 nan 8.290 nan 0.000 0.546 49 T N -3.612 111.060 114.554 0.196 0.000 2.945 49 T HA 0.626 4.976 4.350 -0.000 0.000 0.286 49 T C 1.499 176.302 174.700 0.172 0.000 1.025 49 T CA 0.194 62.389 62.100 0.158 0.000 1.039 49 T CB 1.973 70.914 68.868 0.120 0.000 1.068 49 T HN 0.110 nan 8.240 nan 0.000 0.497 50 A N 1.035 123.952 122.820 0.162 0.000 2.070 50 A HA 0.179 4.499 4.320 -0.000 0.000 0.220 50 A C 2.294 179.991 177.584 0.187 0.000 1.159 50 A CA 1.555 53.714 52.037 0.203 0.000 0.656 50 A CB -1.474 17.670 19.000 0.239 0.000 0.800 50 A HN 1.151 nan 8.150 nan 0.000 0.453 51 G N -0.163 108.725 108.800 0.146 0.000 2.509 51 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 51 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 51 G C 1.544 176.519 174.900 0.125 0.000 1.124 51 G CA 1.259 46.429 45.100 0.117 0.000 0.776 51 G HN 0.860 nan 8.290 nan 0.000 0.547 52 S N -1.925 113.882 115.700 0.177 0.000 2.605 52 S HA 0.204 4.674 4.470 -0.000 0.000 0.217 52 S C 0.480 175.280 174.600 0.333 0.000 0.958 52 S CA -0.361 57.975 58.200 0.226 0.000 0.919 52 S CB -0.207 63.175 63.200 0.303 0.000 0.780 52 S HN 0.153 nan 8.310 nan 0.000 0.507 53 c N 2.374 121.137 118.600 0.271 0.000 2.386 53 c HA 0.619 5.189 4.570 -0.000 0.000 0.318 53 c C -0.514 173.714 174.090 0.230 0.000 1.128 53 c CA -1.008 55.491 56.329 0.284 0.000 1.438 53 c CB -0.826 41.823 42.510 0.232 0.000 1.987 53 c HN 0.628 nan 8.230 nan 0.000 0.426 54 L N 6.361 127.773 121.223 0.315 0.000 2.309 54 L HA 0.498 4.838 4.340 -0.000 0.000 0.282 54 L C 1.395 178.440 176.870 0.291 0.000 1.036 54 L CA -0.466 54.538 54.840 0.274 0.000 0.806 54 L CB 1.331 43.613 42.059 0.372 0.000 1.220 54 L HN 0.705 nan 8.230 nan 0.000 0.429 55 R N 1.278 121.864 120.500 0.144 0.000 2.127 55 R HA -0.058 4.282 4.340 -0.000 0.000 0.238 55 R C -0.106 176.372 176.300 0.296 0.000 1.134 55 R CA 1.171 57.355 56.100 0.139 0.000 0.975 55 R CB -0.050 30.268 30.300 0.030 0.000 0.865 55 R HN 0.510 nan 8.270 nan 0.000 0.447 56 K N 0.311 120.895 120.400 0.307 0.000 2.324 56 K HA 0.217 4.537 4.320 -0.000 0.000 0.253 56 K C -1.217 175.534 176.600 0.251 0.000 0.932 56 K CA -0.758 55.706 56.287 0.295 0.000 0.799 56 K CB 2.096 34.687 32.500 0.152 0.000 1.154 56 K HN -0.169 nan 8.250 nan 0.000 0.425 57 F N 1.122 120.956 119.950 -0.193 0.000 2.378 57 F HA 0.540 5.067 4.527 0.000 0.000 0.325 57 F C -0.138 175.483 175.800 -0.298 0.000 1.097 57 F CA 0.104 57.787 58.000 -0.529 0.000 1.079 57 F CB 1.594 39.797 39.000 -1.328 0.000 1.240 57 F HN 0.487 nan 8.300 nan 0.000 0.519 58 S N 1.361 116.126 115.700 -1.558 0.000 2.578 58 S HA 0.180 4.650 4.470 -0.000 0.000 0.285 58 S C 0.261 174.229 174.600 -1.054 0.000 1.126 58 S CA -0.103 57.523 58.200 -0.957 0.000 0.878 58 S CB 0.648 63.686 63.200 -0.270 0.000 1.091 58 S HN 1.015 nan 8.310 nan 0.000 0.450 59 T N 0.969 115.160 114.554 -0.604 0.000 3.007 59 T HA 0.096 4.446 4.350 -0.000 0.000 0.270 59 T C 0.651 175.232 174.700 -0.199 0.000 1.107 59 T CA 0.986 62.912 62.100 -0.289 0.000 1.118 59 T CB -0.258 68.527 68.868 -0.139 0.000 0.889 59 T HN 0.440 nan 8.240 nan 0.000 0.506 60 M N 2.706 122.165 119.600 -0.235 0.000 1.949 60 M HA 0.400 4.880 4.480 -0.000 0.000 0.234 60 M C -2.634 173.583 176.300 -0.139 0.000 0.855 60 M CA -3.145 51.956 55.300 -0.332 0.000 0.800 60 M CB 1.961 34.253 32.600 -0.514 0.000 1.697 60 M HN -0.214 nan 8.290 nan 0.000 0.357 61 P HA 0.156 nan 4.420 nan 0.000 0.253 61 P C -0.676 176.776 177.300 0.253 0.000 1.260 61 P CA 0.410 63.599 63.100 0.148 0.000 0.800 61 P CB -0.425 31.425 31.700 0.249 0.000 1.162 62 F N -0.171 119.904 119.950 0.208 0.000 2.692 62 F HA 0.737 5.264 4.527 -0.000 0.000 0.320 62 F C -1.363 174.607 175.800 0.284 0.000 1.123 62 F CA -1.868 56.250 58.000 0.197 0.000 0.961 62 F CB 0.529 39.616 39.000 0.146 0.000 1.383 62 F HN -0.273 nan 8.300 nan 0.000 0.483 63 L N 0.137 121.637 121.223 0.462 0.000 2.403 63 L HA 0.919 5.259 4.340 -0.000 0.000 0.253 63 L C -1.296 175.789 176.870 0.359 0.000 1.045 63 L CA -1.303 53.723 54.840 0.310 0.000 0.845 63 L CB 1.727 43.923 42.059 0.228 0.000 1.447 63 L HN 0.850 nan 8.230 nan 0.000 0.411 64 F N -1.668 118.410 119.950 0.215 0.000 2.588 64 F HA 0.947 5.474 4.527 -0.000 0.000 0.314 64 F C -0.754 175.105 175.800 0.100 0.000 1.069 64 F CA -1.400 56.691 58.000 0.152 0.000 0.931 64 F CB 1.245 40.331 39.000 0.143 0.000 1.260 64 F HN 0.699 nan 8.300 nan 0.000 0.465 65 c N 1.997 120.811 118.600 0.356 0.000 2.667 65 c HA 0.743 5.313 4.570 -0.000 0.000 0.323 65 c C -0.463 173.768 174.090 0.234 0.000 1.214 65 c CA -0.584 55.881 56.329 0.226 0.000 1.721 65 c CB 1.549 44.131 42.510 0.121 0.000 2.275 65 c HN 0.979 nan 8.230 nan 0.000 0.491 66 N N -0.431 118.371 118.700 0.170 0.000 2.469 66 N HA 0.464 5.204 4.740 -0.000 0.000 0.286 66 N C 0.386 175.940 175.510 0.074 0.000 1.275 66 N CA -0.754 52.368 53.050 0.121 0.000 0.790 66 N CB 0.937 39.503 38.487 0.133 0.000 1.446 66 N HN 0.720 nan 8.380 nan 0.000 0.501 67 I N 0.973 121.574 120.570 0.051 0.000 2.916 67 I HA -0.143 4.027 4.170 -0.000 0.000 0.267 67 I C 0.860 176.997 176.117 0.033 0.000 1.263 67 I CA 0.928 62.249 61.300 0.035 0.000 1.471 67 I CB -0.167 37.847 38.000 0.024 0.000 1.089 67 I HN 0.572 nan 8.210 nan 0.000 0.468 68 N N 0.676 119.400 118.700 0.040 0.000 2.434 68 N HA -0.141 4.599 4.740 -0.000 0.000 0.196 68 N C 0.084 175.614 175.510 0.033 0.000 1.183 68 N CA 0.290 53.360 53.050 0.034 0.000 0.849 68 N CB -0.731 37.779 38.487 0.037 0.000 0.992 68 N HN 0.261 nan 8.380 nan 0.000 0.460 69 N N -0.718 118.004 118.700 0.037 0.000 2.740 69 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 69 N C -1.443 174.085 175.510 0.031 0.000 1.062 69 N CA 0.549 53.618 53.050 0.032 0.000 0.704 69 N CB -1.470 37.030 38.487 0.022 0.000 0.968 69 N HN 0.193 nan 8.380 nan 0.000 0.547 70 V N 0.555 120.495 119.914 0.043 0.000 2.531 70 V HA 0.397 4.517 4.120 -0.000 0.000 0.301 70 V C 0.443 176.559 176.094 0.038 0.000 1.034 70 V CA -0.702 61.619 62.300 0.034 0.000 0.865 70 V CB 2.247 34.094 31.823 0.040 0.000 0.995 70 V HN 0.270 nan 8.190 nan 0.000 0.424 71 c N 4.239 122.838 118.600 -0.001 0.000 2.391 71 c HA 0.584 5.153 4.570 -0.000 0.000 0.339 71 c C 0.134 174.134 174.090 -0.150 0.000 1.205 71 c CA -0.825 55.477 56.329 -0.045 0.000 1.937 71 c CB 1.002 43.499 42.510 -0.022 0.000 2.341 71 c HN 0.847 nan 8.230 nan 0.000 0.516 72 N N 1.194 119.652 118.700 -0.403 0.000 2.346 72 N HA 0.461 5.201 4.740 -0.000 0.000 0.289 72 N C -1.593 173.634 175.510 -0.472 0.000 1.027 72 N CA -0.287 52.462 53.050 -0.501 0.000 0.864 72 N CB 1.992 40.021 38.487 -0.764 0.000 1.370 72 N HN 0.658 nan 8.380 nan 0.000 0.481 73 F N 2.148 121.893 119.950 -0.343 0.000 2.444 73 F HA 0.494 5.021 4.527 -0.000 0.000 0.342 73 F C 0.704 176.372 175.800 -0.220 0.000 1.121 73 F CA -0.616 57.226 58.000 -0.263 0.000 0.997 73 F CB 1.003 39.897 39.000 -0.177 0.000 1.130 73 F HN 0.692 nan 8.300 nan 0.000 0.454 74 A N 3.683 125.892 122.820 -1.019 0.000 2.704 74 A HA -0.218 4.102 4.320 -0.000 0.000 0.299 74 A C 0.549 177.884 177.584 -0.414 0.000 1.507 74 A CA 1.250 52.795 52.037 -0.820 0.000 0.776 74 A CB -2.254 16.082 19.000 -1.107 0.000 1.027 74 A HN 0.780 nan 8.150 nan 0.000 0.475 75 S N -1.675 113.855 115.700 -0.283 0.000 2.711 75 S HA 0.447 4.917 4.470 -0.000 0.000 0.247 75 S C 0.560 175.149 174.600 -0.019 0.000 1.079 75 S CA 0.297 58.409 58.200 -0.146 0.000 1.050 75 S CB 0.356 63.471 63.200 -0.141 0.000 0.885 75 S HN 0.798 nan 8.310 nan 0.000 0.498 76 R N 1.158 121.663 120.500 0.009 0.000 2.873 76 R HA 0.386 4.726 4.340 -0.000 0.000 0.093 76 R C -1.044 175.251 176.300 -0.009 0.000 0.634 76 R CA -0.344 55.801 56.100 0.075 0.000 0.452 76 R CB 0.301 30.745 30.300 0.241 0.000 0.377 76 R HN 0.166 nan 8.270 nan 0.000 0.326 77 N N 0.708 119.409 118.700 0.002 0.000 2.636 77 N HA 0.169 4.909 4.740 -0.000 0.000 0.287 77 N C -1.760 173.684 175.510 -0.109 0.000 1.817 77 N CA -0.178 52.813 53.050 -0.097 0.000 0.842 77 N CB 0.799 39.238 38.487 -0.081 0.000 1.353 77 N HN 0.225 nan 8.380 nan 0.000 0.500 78 D N 0.133 120.509 120.400 -0.041 0.000 2.388 78 D HA 0.303 4.943 4.640 -0.000 0.000 0.254 78 D C -0.508 175.792 176.300 -0.001 0.000 1.111 78 D CA 0.396 54.477 54.000 0.135 0.000 0.993 78 D CB 0.992 42.008 40.800 0.358 0.000 1.118 78 D HN 0.100 nan 8.370 nan 0.000 0.502 79 Y N -0.777 119.631 120.300 0.180 0.000 2.602 79 Y HA 0.485 5.034 4.550 -0.000 0.000 0.342 79 Y C 0.304 176.218 175.900 0.024 0.000 1.029 79 Y CA -1.025 57.076 58.100 0.002 0.000 1.080 79 Y CB 1.737 40.139 38.460 -0.098 0.000 1.284 79 Y HN 0.229 nan 8.280 nan 0.000 0.485 80 S N -0.074 115.589 115.700 -0.063 0.000 2.540 80 S HA 0.775 5.245 4.470 -0.000 0.000 0.275 80 S C -1.948 172.409 174.600 -0.405 0.000 1.123 80 S CA -0.875 57.274 58.200 -0.086 0.000 0.907 80 S CB 1.177 64.444 63.200 0.112 0.000 1.081 80 S HN 0.505 nan 8.310 nan 0.000 0.476 81 Y N 0.341 120.375 120.300 -0.443 0.000 2.425 81 Y HA 0.699 5.249 4.550 -0.000 0.000 0.344 81 Y C -1.071 174.604 175.900 -0.375 0.000 0.969 81 Y CA -0.590 57.332 58.100 -0.296 0.000 1.052 81 Y CB 1.611 39.700 38.460 -0.618 0.000 1.215 81 Y HN 0.793 nan 8.280 nan 0.000 0.451 82 W N 3.059 124.510 121.300 0.251 0.000 2.936 82 W HA 0.641 5.301 4.660 -0.000 0.000 0.338 82 W C -1.202 175.469 176.519 0.253 0.000 1.121 82 W CA -0.993 56.501 57.345 0.247 0.000 1.209 82 W CB 1.011 30.648 29.460 0.295 0.000 1.420 82 W HN 0.226 nan 8.180 nan 0.000 0.516 83 L N 3.124 124.590 121.223 0.406 0.000 2.485 83 L HA 0.201 4.541 4.340 -0.000 0.000 0.275 83 L C 0.905 177.964 176.870 0.314 0.000 1.207 83 L CA 0.367 55.380 54.840 0.289 0.000 0.855 83 L CB 0.299 42.437 42.059 0.132 0.000 1.114 83 L HN 0.621 nan 8.230 nan 0.000 0.485 84 S N 0.585 116.446 115.700 0.269 0.000 2.739 84 S HA 0.680 5.150 4.470 -0.000 0.000 0.306 84 S C -0.093 174.616 174.600 0.182 0.000 1.115 84 S CA -0.556 57.797 58.200 0.254 0.000 0.985 84 S CB 1.904 65.300 63.200 0.328 0.000 1.133 84 S HN 0.678 nan 8.310 nan 0.000 0.541 85 T N -2.406 112.238 114.554 0.149 0.000 2.888 85 T HA 0.553 4.903 4.350 -0.000 0.000 0.283 85 T C -2.311 172.408 174.700 0.033 0.000 1.013 85 T CA -1.705 60.429 62.100 0.056 0.000 0.938 85 T CB -0.079 68.778 68.868 -0.019 0.000 1.298 85 T HN 0.381 nan 8.240 nan 0.000 0.580 86 P HA 0.231 nan 4.420 nan 0.000 0.249 86 P C -0.043 177.203 177.300 -0.091 0.000 1.229 86 P CA 0.097 63.167 63.100 -0.050 0.000 0.788 86 P CB -0.015 31.653 31.700 -0.054 0.000 1.072 87 E N 2.367 122.465 120.200 -0.170 0.000 2.415 87 E HA 0.044 4.394 4.350 -0.000 0.000 0.260 87 E C -1.919 174.625 176.600 -0.093 0.000 1.016 87 E CA -1.901 54.310 56.400 -0.314 0.000 0.924 87 E CB -0.120 29.054 29.700 -0.877 0.000 0.961 87 E HN 0.204 nan 8.360 nan 0.000 0.459 88 P HA 0.137 nan 4.420 nan 0.000 0.280 88 P C -0.427 177.026 177.300 0.256 0.000 1.272 88 P CA -0.529 62.598 63.100 0.045 0.000 0.819 88 P CB 0.675 32.354 31.700 -0.035 0.000 1.122 89 M N 0.729 120.426 119.600 0.162 0.000 2.249 89 M HA 0.161 4.641 4.480 -0.000 0.000 0.340 89 M C -1.814 174.564 176.300 0.130 0.000 1.166 89 M CA -1.015 54.392 55.300 0.179 0.000 1.115 89 M CB -0.801 31.835 32.600 0.060 0.000 1.606 89 M HN 0.245 nan 8.290 nan 0.000 0.448 90 P HA 0.018 nan 4.420 nan 0.000 0.270 90 P C 0.661 177.984 177.300 0.039 0.000 1.227 90 P CA -0.204 62.949 63.100 0.088 0.000 0.788 90 P CB 0.461 32.206 31.700 0.075 0.000 0.926 91 M N 0.685 120.300 119.600 0.025 0.000 2.202 91 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 91 M C 1.821 178.124 176.300 0.005 0.000 1.063 91 M CA 2.006 57.312 55.300 0.010 0.000 1.097 91 M CB -1.831 30.773 32.600 0.006 0.000 1.382 91 M HN 0.436 nan 8.290 nan 0.000 0.413 92 S N -0.504 115.199 115.700 0.006 0.000 2.447 92 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 92 S C 1.351 175.946 174.600 -0.008 0.000 1.006 92 S CA 0.939 59.139 58.200 -0.001 0.000 0.957 92 S CB -0.454 62.745 63.200 -0.000 0.000 0.773 92 S HN 0.615 nan 8.310 nan 0.000 0.507 93 M N -0.733 118.861 119.600 -0.011 0.000 2.856 93 M HA -0.194 4.286 4.480 -0.000 0.000 0.189 93 M C 0.358 176.629 176.300 -0.048 0.000 0.612 93 M CA 0.539 55.822 55.300 -0.028 0.000 0.673 93 M CB -2.381 30.203 32.600 -0.026 0.000 2.440 93 M HN 0.588 nan 8.290 nan 0.000 0.437 94 A N -0.013 122.785 122.820 -0.037 0.000 2.279 94 A HA 0.761 5.081 4.320 -0.000 0.000 0.303 94 A C -2.181 175.367 177.584 -0.061 0.000 1.108 94 A CA -1.199 50.815 52.037 -0.038 0.000 0.830 94 A CB 0.179 19.168 19.000 -0.019 0.000 1.106 94 A HN 0.086 nan 8.150 nan 0.000 0.493 95 P HA 0.165 nan 4.420 nan 0.000 0.265 95 P C -0.829 176.425 177.300 -0.078 0.000 1.187 95 P CA 0.513 63.584 63.100 -0.048 0.000 0.766 95 P CB 0.199 31.918 31.700 0.032 0.000 0.820 96 I N 1.971 122.453 120.570 -0.147 0.000 2.440 96 I HA 0.405 4.575 4.170 -0.000 0.000 0.294 96 I C 0.928 176.983 176.117 -0.103 0.000 0.995 96 I CA 0.138 61.340 61.300 -0.163 0.000 1.306 96 I CB 1.230 39.011 38.000 -0.365 0.000 1.407 96 I HN 0.354 nan 8.210 nan 0.000 0.501 97 T N 1.376 115.894 114.554 -0.061 0.000 2.883 97 T HA 0.774 5.124 4.350 -0.000 0.000 0.296 97 T C 0.312 174.997 174.700 -0.026 0.000 1.117 97 T CA -0.211 61.867 62.100 -0.037 0.000 1.006 97 T CB 1.499 70.353 68.868 -0.024 0.000 1.191 97 T HN 1.159 nan 8.240 nan 0.000 0.508 98 G N 1.818 110.608 108.800 -0.018 0.000 2.614 98 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.303 98 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.303 98 G C 0.755 175.641 174.900 -0.022 0.000 1.270 98 G CA 1.107 46.199 45.100 -0.013 0.000 0.988 98 G HN 1.210 nan 8.290 nan 0.000 0.551 99 E N 0.795 120.984 120.200 -0.018 0.000 2.209 99 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 99 E C 2.226 178.818 176.600 -0.014 0.000 0.993 99 E CA 1.913 58.298 56.400 -0.024 0.000 0.819 99 E CB -0.368 29.324 29.700 -0.014 0.000 0.745 99 E HN 0.450 nan 8.360 nan 0.000 0.477 100 N N -0.021 118.684 118.700 0.009 0.000 2.520 100 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 100 N C 1.548 177.135 175.510 0.127 0.000 1.068 100 N CA 0.802 53.890 53.050 0.064 0.000 0.911 100 N CB -0.041 38.484 38.487 0.064 0.000 0.961 100 N HN 0.367 nan 8.380 nan 0.000 0.446 101 I N 0.622 121.202 120.570 0.016 0.000 2.353 101 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 101 I C 2.572 178.667 176.117 -0.036 0.000 1.119 101 I CA 0.396 61.680 61.300 -0.027 0.000 1.417 101 I CB -0.126 37.772 38.000 -0.169 0.000 1.078 101 I HN 0.048 nan 8.210 nan 0.000 0.421 102 R N 1.391 121.807 120.500 -0.140 0.000 2.134 102 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 102 R C -0.620 175.619 176.300 -0.101 0.000 1.143 102 R CA 2.189 58.176 56.100 -0.188 0.000 0.957 102 R CB -1.292 28.933 30.300 -0.125 0.000 0.867 102 R HN 0.241 nan 8.270 nan 0.000 0.441 103 P HA -0.090 nan 4.420 nan 0.000 0.228 103 P C 0.227 177.345 177.300 -0.303 0.000 1.151 103 P CA 1.128 64.109 63.100 -0.198 0.000 0.770 103 P CB 0.011 31.536 31.700 -0.292 0.000 0.786 104 F N -1.566 118.329 119.950 -0.092 0.000 2.746 104 F HA 0.126 4.653 4.527 -0.000 0.000 0.297 104 F C 1.101 176.872 175.800 -0.047 0.000 1.113 104 F CA -0.016 57.957 58.000 -0.046 0.000 1.367 104 F CB 0.040 39.009 39.000 -0.051 0.000 1.111 104 F HN -0.224 nan 8.300 nan 0.000 0.590 105 I N 0.351 120.934 120.570 0.023 0.000 2.325 105 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 105 I C 0.723 176.924 176.117 0.141 0.000 1.019 105 I CA -0.561 60.751 61.300 0.020 0.000 1.302 105 I CB 0.729 38.535 38.000 -0.324 0.000 1.401 105 I HN -0.141 nan 8.210 nan 0.000 0.485 106 S N 7.174 123.008 115.700 0.222 0.000 2.579 106 S HA 0.276 4.746 4.470 -0.000 0.000 0.275 106 S C 0.283 175.037 174.600 0.257 0.000 1.345 106 S CA -0.346 57.986 58.200 0.218 0.000 1.031 106 S CB 0.570 63.915 63.200 0.241 0.000 0.892 106 S HN 0.447 nan 8.310 nan 0.000 0.529 107 R N 1.159 121.754 120.500 0.157 0.000 2.643 107 R HA 0.632 4.972 4.340 -0.000 0.000 0.272 107 R C -0.242 176.143 176.300 0.143 0.000 0.995 107 R CA -0.518 55.628 56.100 0.076 0.000 1.032 107 R CB 0.774 31.052 30.300 -0.036 0.000 1.126 107 R HN 0.893 nan 8.270 nan 0.000 0.505 108 c N -1.746 116.920 118.600 0.110 0.000 3.236 108 c HA 0.969 5.539 4.570 -0.000 0.000 0.312 108 c C -0.565 173.565 174.090 0.067 0.000 1.374 108 c CA -1.233 55.110 56.329 0.023 0.000 1.455 108 c CB 1.500 43.978 42.510 -0.054 0.000 1.834 108 c HN 0.813 nan 8.230 nan 0.000 0.460 109 A N 0.643 123.434 122.820 -0.048 0.000 2.398 109 A HA 0.757 5.077 4.320 -0.000 0.000 0.301 109 A C -1.178 176.328 177.584 -0.130 0.000 1.041 109 A CA -0.384 51.571 52.037 -0.137 0.000 0.711 109 A CB 1.232 20.156 19.000 -0.128 0.000 1.240 109 A HN 1.301 nan 8.150 nan 0.000 0.420 110 V N 1.864 121.684 119.914 -0.158 0.000 2.370 110 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 110 V C -0.248 175.683 176.094 -0.271 0.000 1.029 110 V CA -0.363 61.838 62.300 -0.165 0.000 0.870 110 V CB 0.630 32.350 31.823 -0.171 0.000 0.984 110 V HN 0.995 nan 8.190 nan 0.000 0.451 111 c N 3.901 122.426 118.600 -0.125 0.000 2.493 111 c HA 0.553 5.123 4.570 -0.000 0.000 0.326 111 c C 0.236 174.298 174.090 -0.045 0.000 1.200 111 c CA -1.013 55.262 56.329 -0.090 0.000 1.739 111 c CB 1.129 43.637 42.510 -0.003 0.000 2.300 111 c HN 0.891 nan 8.230 nan 0.000 0.500 112 E N 1.195 121.366 120.200 -0.048 0.000 2.197 112 E HA 0.588 4.938 4.350 -0.000 0.000 0.281 112 E C -0.556 176.065 176.600 0.035 0.000 0.995 112 E CA -0.118 56.281 56.400 -0.003 0.000 0.808 112 E CB 1.055 30.741 29.700 -0.024 0.000 1.093 112 E HN 0.873 nan 8.360 nan 0.000 0.394 113 A N 5.106 127.977 122.820 0.086 0.000 2.350 113 A HA 0.477 4.797 4.320 -0.000 0.000 0.324 113 A C -1.949 175.684 177.584 0.082 0.000 1.118 113 A CA -1.382 50.696 52.037 0.068 0.000 0.783 113 A CB 1.116 20.154 19.000 0.063 0.000 1.236 113 A HN 0.626 nan 8.150 nan 0.000 0.457 114 P HA 0.077 nan 4.420 nan 0.000 0.223 114 P C 0.414 177.670 177.300 -0.073 0.000 1.151 114 P CA 1.682 64.773 63.100 -0.015 0.000 0.787 114 P CB 0.337 32.003 31.700 -0.057 0.000 0.788 115 A N -1.241 121.438 122.820 -0.235 0.000 2.583 115 A HA 0.597 4.917 4.320 -0.000 0.000 0.289 115 A C -0.213 176.830 177.584 -0.902 0.000 1.151 115 A CA -0.730 50.940 52.037 -0.612 0.000 0.695 115 A CB 0.555 19.256 19.000 -0.498 0.000 1.290 115 A HN -0.199 nan 8.150 nan 0.000 0.419 116 M N 1.063 119.915 119.600 -1.247 0.000 2.235 116 M HA 0.161 4.641 4.480 -0.000 0.000 0.336 116 M C -0.605 175.586 176.300 -0.182 0.000 1.146 116 M CA 0.813 55.685 55.300 -0.713 0.000 1.018 116 M CB 0.015 32.413 32.600 -0.336 0.000 1.694 116 M HN 0.430 nan 8.290 nan 0.000 0.451 117 V N 6.238 126.194 119.914 0.070 0.000 2.604 117 V HA 0.673 4.793 4.120 -0.000 0.000 0.305 117 V C -0.054 176.132 176.094 0.153 0.000 1.043 117 V CA -0.762 61.624 62.300 0.143 0.000 0.888 117 V CB 1.967 33.824 31.823 0.057 0.000 0.995 117 V HN 0.995 nan 8.190 nan 0.000 0.429 118 M N 3.241 122.891 119.600 0.084 0.000 2.721 118 M HA 1.003 5.483 4.480 -0.000 0.000 0.271 118 M C -1.291 174.905 176.300 -0.173 0.000 1.259 118 M CA -0.740 54.529 55.300 -0.052 0.000 0.835 118 M CB 2.350 34.863 32.600 -0.145 0.000 1.689 118 M HN 0.623 nan 8.290 nan 0.000 0.470 119 A N 1.223 123.938 122.820 -0.175 0.000 2.355 119 A HA 0.896 5.216 4.320 -0.000 0.000 0.324 119 A C -0.720 176.671 177.584 -0.322 0.000 1.117 119 A CA -0.633 51.248 52.037 -0.260 0.000 0.785 119 A CB 1.599 20.491 19.000 -0.179 0.000 1.254 119 A HN 1.430 nan 8.150 nan 0.000 0.453 120 V N -0.300 119.359 119.914 -0.426 0.000 2.876 120 V HA 0.711 4.831 4.120 -0.000 0.000 0.312 120 V C -0.873 174.924 176.094 -0.494 0.000 1.085 120 V CA -0.747 61.339 62.300 -0.358 0.000 0.945 120 V CB 1.753 33.420 31.823 -0.261 0.000 1.017 120 V HN 0.889 nan 8.190 nan 0.000 0.428 121 H N 2.560 121.610 119.070 -0.032 0.000 2.529 121 H HA 0.436 4.992 4.556 -0.000 0.000 0.348 121 H C 0.721 176.044 175.328 -0.008 0.000 1.079 121 H CA 0.151 56.201 56.048 0.003 0.000 1.198 121 H CB 2.433 32.215 29.762 0.034 0.000 1.521 121 H HN 0.906 nan 8.280 nan 0.000 0.514 122 S N 1.821 117.577 115.700 0.094 0.000 2.425 122 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 122 S C 0.689 175.323 174.600 0.057 0.000 1.024 122 S CA 0.414 58.642 58.200 0.046 0.000 0.951 122 S CB 0.138 63.347 63.200 0.016 0.000 0.796 122 S HN 0.760 nan 8.310 nan 0.000 0.498 123 Q N 0.989 120.841 119.800 0.086 0.000 2.503 123 Q HA -0.147 4.193 4.340 -0.000 0.000 0.267 123 Q C -0.004 176.023 176.000 0.044 0.000 1.030 123 Q CA 0.958 56.802 55.803 0.068 0.000 1.041 123 Q CB -2.560 26.206 28.738 0.046 0.000 1.406 123 Q HN 0.928 nan 8.270 nan 0.000 0.524 124 T N -3.745 110.832 114.554 0.037 0.000 2.754 124 T HA 0.655 5.005 4.350 -0.000 0.000 0.296 124 T C 0.781 175.482 174.700 0.003 0.000 1.205 124 T CA -0.448 61.660 62.100 0.013 0.000 1.009 124 T CB 0.845 69.714 68.868 0.002 0.000 1.368 124 T HN 0.312 nan 8.240 nan 0.000 0.509 125 I N -1.579 118.979 120.570 -0.020 0.000 3.564 125 I HA 0.189 4.359 4.170 -0.000 0.000 0.294 125 I C 0.176 176.270 176.117 -0.038 0.000 1.289 125 I CA -0.271 61.008 61.300 -0.035 0.000 1.325 125 I CB -0.355 37.611 38.000 -0.057 0.000 1.039 125 I HN 0.332 nan 8.210 nan 0.000 0.474 126 Q N 2.129 121.911 119.800 -0.029 0.000 2.259 126 Q HA 0.475 4.815 4.340 -0.000 0.000 0.246 126 Q C -0.292 175.686 176.000 -0.038 0.000 0.920 126 Q CA -0.534 55.251 55.803 -0.031 0.000 0.895 126 Q CB 2.414 31.139 28.738 -0.022 0.000 1.220 126 Q HN 0.347 nan 8.270 nan 0.000 0.439 127 I N 4.780 125.323 120.570 -0.045 0.000 2.452 127 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 127 I C -1.738 174.351 176.117 -0.046 0.000 1.079 127 I CA -1.637 59.631 61.300 -0.054 0.000 1.387 127 I CB 0.732 38.702 38.000 -0.050 0.000 1.404 127 I HN 0.244 nan 8.210 nan 0.000 0.522 128 P HA 0.053 nan 4.420 nan 0.000 0.271 128 P C -1.174 176.083 177.300 -0.071 0.000 1.220 128 P CA -0.442 62.622 63.100 -0.059 0.000 0.768 128 P CB 0.621 32.279 31.700 -0.071 0.000 0.848 129 Q N 2.145 121.908 119.800 -0.061 0.000 2.354 129 Q HA 0.319 4.659 4.340 -0.000 0.000 0.244 129 Q C -0.482 175.467 176.000 -0.084 0.000 0.969 129 Q CA -0.735 55.034 55.803 -0.056 0.000 0.885 129 Q CB 0.232 28.948 28.738 -0.037 0.000 1.241 129 Q HN 0.365 nan 8.270 nan 0.000 0.461 130 c N 2.739 121.297 118.600 -0.070 0.000 2.657 130 c HA 0.317 4.887 4.570 -0.000 0.000 0.404 130 c C -1.760 172.275 174.090 -0.092 0.000 1.291 130 c CA -0.728 55.544 56.329 -0.095 0.000 2.218 130 c CB -0.508 42.002 42.510 -0.001 0.000 2.687 130 c HN 0.755 nan 8.230 nan 0.000 0.634 131 P HA 0.144 nan 4.420 nan 0.000 0.269 131 P C -0.296 177.055 177.300 0.086 0.000 1.215 131 P CA 0.131 63.131 63.100 -0.167 0.000 0.780 131 P CB 0.223 31.631 31.700 -0.486 0.000 0.898 132 T N 0.111 114.725 114.554 0.100 0.000 2.934 132 T HA 0.338 4.688 4.350 -0.000 0.000 0.306 132 T C 1.340 176.188 174.700 0.246 0.000 1.042 132 T CA 0.475 62.655 62.100 0.132 0.000 1.145 132 T CB -0.148 68.766 68.868 0.076 0.000 0.982 132 T HN 0.858 nan 8.240 nan 0.000 0.544 133 G N 1.131 110.030 108.800 0.166 0.000 2.175 133 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 133 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 133 G C -0.329 174.568 174.900 -0.005 0.000 0.982 133 G CA -0.527 44.617 45.100 0.073 0.000 0.641 133 G HN 0.701 nan 8.290 nan 0.000 0.527 134 W N 1.470 122.738 121.300 -0.053 0.000 2.666 134 W HA 0.722 5.382 4.660 -0.000 0.000 0.334 134 W C 0.557 177.039 176.519 -0.062 0.000 1.051 134 W CA -0.169 57.136 57.345 -0.067 0.000 1.224 134 W CB 1.740 31.154 29.460 -0.078 0.000 1.405 134 W HN 0.496 nan 8.180 nan 0.000 0.513 135 S N 0.366 116.151 115.700 0.142 0.000 2.621 135 S HA 0.682 5.152 4.470 -0.000 0.000 0.302 135 S C -0.320 174.317 174.600 0.061 0.000 1.093 135 S CA -0.907 57.335 58.200 0.070 0.000 1.017 135 S CB 1.690 64.901 63.200 0.019 0.000 1.077 135 S HN 0.368 nan 8.310 nan 0.000 0.517 136 S N 0.183 115.903 115.700 0.032 0.000 2.565 136 S HA 0.452 4.922 4.470 -0.000 0.000 0.274 136 S C 0.492 175.101 174.600 0.014 0.000 1.309 136 S CA -0.791 57.413 58.200 0.007 0.000 1.043 136 S CB -0.166 63.043 63.200 0.016 0.000 0.939 136 S HN 0.698 nan 8.310 nan 0.000 0.504 137 L N 2.357 123.562 121.223 -0.030 0.000 2.526 137 L HA 0.445 4.785 4.340 -0.000 0.000 0.210 137 L C -0.159 176.868 176.870 0.262 0.000 1.048 137 L CA -0.125 54.745 54.840 0.050 0.000 0.852 137 L CB 0.273 42.265 42.059 -0.112 0.000 1.128 137 L HN 0.873 nan 8.230 nan 0.000 0.482 138 W N 0.516 121.846 121.300 0.049 0.000 2.986 138 W HA 0.527 5.187 4.660 -0.000 0.000 0.345 138 W C -1.875 174.668 176.519 0.040 0.000 1.191 138 W CA -1.757 55.618 57.345 0.051 0.000 1.170 138 W CB -0.087 29.416 29.460 0.072 0.000 1.438 138 W HN -0.042 nan 8.180 nan 0.000 0.567 139 I N 0.544 121.361 120.570 0.411 0.000 2.957 139 I HA 1.104 5.274 4.170 -0.000 0.000 0.310 139 I C 0.143 176.457 176.117 0.329 0.000 1.063 139 I CA -0.696 60.748 61.300 0.239 0.000 1.033 139 I CB 1.982 40.033 38.000 0.086 0.000 1.230 139 I HN 1.120 nan 8.210 nan 0.000 0.447 140 G N 1.842 110.750 108.800 0.180 0.000 2.529 140 G HA2 0.461 4.421 3.960 -0.000 0.000 0.238 140 G HA3 0.461 4.421 3.960 -0.000 0.000 0.238 140 G C -2.269 172.613 174.900 -0.031 0.000 1.207 140 G CA -0.609 44.617 45.100 0.210 0.000 0.928 140 G HN 0.588 nan 8.290 nan 0.000 0.495 141 Y N 0.464 121.007 120.300 0.405 0.000 2.446 141 Y HA 0.576 5.126 4.550 -0.000 0.000 0.345 141 Y C 0.463 176.776 175.900 0.688 0.000 0.984 141 Y CA -0.744 57.642 58.100 0.477 0.000 1.058 141 Y CB 2.510 41.226 38.460 0.427 0.000 1.220 141 Y HN 0.307 nan 8.280 nan 0.000 0.455 142 S N 3.714 119.876 115.700 0.770 0.000 2.519 142 S HA 0.074 4.544 4.470 -0.000 0.000 0.320 142 S C -0.811 174.201 174.600 0.687 0.000 1.179 142 S CA -0.118 58.474 58.200 0.653 0.000 1.173 142 S CB -0.845 62.589 63.200 0.390 0.000 1.224 142 S HN 0.410 nan 8.310 nan 0.000 0.542 143 F N 4.536 124.634 119.950 0.247 0.000 2.385 143 F HA 0.455 4.982 4.527 -0.000 0.000 0.360 143 F C 0.565 176.262 175.800 -0.172 0.000 1.122 143 F CA -0.893 56.921 58.000 -0.309 0.000 1.090 143 F CB 0.930 39.666 39.000 -0.440 0.000 1.150 143 F HN 0.292 nan 8.300 nan 0.000 0.472 144 V N 7.175 126.821 119.914 -0.447 0.000 2.908 144 V HA 0.290 4.410 4.120 -0.000 0.000 0.240 144 V C 0.298 176.041 176.094 -0.585 0.000 1.117 144 V CA 1.255 63.300 62.300 -0.424 0.000 1.133 144 V CB 0.320 32.011 31.823 -0.220 0.000 0.857 144 V HN 0.774 nan 8.190 nan 0.000 0.478 145 M N 0.058 119.310 119.600 -0.580 0.000 3.008 145 M HA 0.490 4.970 4.480 -0.000 0.000 0.271 145 M C -1.707 174.451 176.300 -0.236 0.000 1.265 145 M CA -0.573 54.373 55.300 -0.591 0.000 0.817 145 M CB 1.802 34.050 32.600 -0.588 0.000 1.638 145 M HN 0.384 nan 8.290 nan 0.000 0.479 146 H N -1.085 117.880 119.070 -0.176 0.000 3.014 146 H HA 0.786 5.342 4.556 -0.000 0.000 0.337 146 H C -1.816 173.492 175.328 -0.032 0.000 1.320 146 H CA -0.290 55.826 56.048 0.114 0.000 1.128 146 H CB 1.742 31.447 29.762 -0.096 0.000 1.862 146 H HN 1.008 nan 8.280 nan 0.000 0.536 147 T N -1.618 113.144 114.554 0.348 0.000 2.868 147 T HA 0.607 4.957 4.350 -0.000 0.000 0.306 147 T C -0.418 174.455 174.700 0.287 0.000 1.224 147 T CA -0.270 61.925 62.100 0.158 0.000 1.012 147 T CB 2.622 71.590 68.868 0.167 0.000 1.221 147 T HN 0.721 nan 8.240 nan 0.000 0.499 148 S N -0.068 115.731 115.700 0.166 0.000 4.143 148 S HA 0.752 5.221 4.470 -0.000 0.000 0.215 148 S C -0.121 174.527 174.600 0.079 0.000 1.163 148 S CA 0.059 58.392 58.200 0.222 0.000 1.458 148 S CB -0.113 63.349 63.200 0.437 0.000 1.636 148 S HN 1.533 nan 8.310 nan 0.000 0.716 149 A N 0.513 123.377 122.820 0.074 0.000 2.567 149 A HA 0.440 4.760 4.320 -0.000 0.000 0.240 149 A C 1.431 178.974 177.584 -0.068 0.000 1.053 149 A CA 0.966 52.976 52.037 -0.044 0.000 0.755 149 A CB -1.501 17.376 19.000 -0.205 0.000 0.978 149 A HN 2.095 nan 8.150 nan 0.000 0.507 150 G N 1.196 109.975 108.800 -0.035 0.000 2.180 150 G HA2 0.066 4.026 3.960 -0.000 0.000 0.263 150 G HA3 0.066 4.026 3.960 -0.000 0.000 0.263 150 G C 1.142 176.023 174.900 -0.032 0.000 0.989 150 G CA 1.286 46.370 45.100 -0.027 0.000 0.692 150 G HN 2.739 nan 8.290 nan 0.000 0.526 151 A N -2.186 120.614 122.820 -0.033 0.000 2.887 151 A HA -0.167 4.153 4.320 -0.000 0.000 0.257 151 A C 0.741 178.290 177.584 -0.058 0.000 1.372 151 A CA 2.308 54.327 52.037 -0.031 0.000 0.879 151 A CB -1.365 17.625 19.000 -0.016 0.000 1.082 151 A HN 0.981 nan 8.150 nan 0.000 0.703 152 E N -0.708 119.450 120.200 -0.070 0.000 2.345 152 E HA 0.625 4.975 4.350 -0.000 0.000 0.259 152 E C 0.776 177.257 176.600 -0.198 0.000 1.117 152 E CA 0.788 57.123 56.400 -0.110 0.000 0.913 152 E CB 1.414 31.077 29.700 -0.062 0.000 1.057 152 E HN 1.290 nan 8.360 nan 0.000 0.432 153 G N -0.278 108.288 108.800 -0.390 0.000 2.356 153 G HA2 0.407 4.367 3.960 -0.000 0.000 0.281 153 G HA3 0.407 4.367 3.960 -0.000 0.000 0.281 153 G C -1.032 173.309 174.900 -0.933 0.000 1.246 153 G CA 0.153 44.735 45.100 -0.863 0.000 0.889 153 G HN 0.683 nan 8.290 nan 0.000 0.486 154 S N -2.385 112.570 115.700 -1.241 0.000 2.724 154 S HA 0.952 5.422 4.470 -0.000 0.000 0.278 154 S C -0.086 173.859 174.600 -1.093 0.000 1.190 154 S CA 0.433 58.090 58.200 -0.906 0.000 0.860 154 S CB 1.336 64.157 63.200 -0.632 0.000 1.206 154 S HN 2.502 nan 8.310 nan 0.000 0.507 155 G N -0.550 107.864 108.800 -0.645 0.000 2.682 155 G HA2 0.608 4.568 3.960 -0.000 0.000 0.303 155 G HA3 0.608 4.568 3.960 -0.000 0.000 0.303 155 G C -2.224 172.471 174.900 -0.342 0.000 1.341 155 G CA -0.678 44.083 45.100 -0.565 0.000 0.784 155 G HN 0.621 nan 8.290 nan 0.000 0.497 156 Q N -0.531 119.073 119.800 -0.325 0.000 2.301 156 Q HA 0.691 5.031 4.340 -0.000 0.000 0.267 156 Q C -0.175 175.748 176.000 -0.128 0.000 1.035 156 Q CA -0.873 54.823 55.803 -0.178 0.000 0.856 156 Q CB 2.065 30.717 28.738 -0.142 0.000 1.337 156 Q HN 0.875 nan 8.270 nan 0.000 0.450 157 A N 2.134 124.922 122.820 -0.053 0.000 2.409 157 A HA 0.285 4.605 4.320 -0.000 0.000 0.262 157 A C 0.892 178.485 177.584 0.015 0.000 1.113 157 A CA -0.321 51.698 52.037 -0.029 0.000 0.790 157 A CB -0.007 18.992 19.000 -0.002 0.000 1.046 157 A HN 0.828 nan 8.150 nan 0.000 0.496 158 L N 1.822 123.048 121.223 0.004 0.000 2.549 158 L HA -0.139 4.201 4.340 -0.000 0.000 0.230 158 L C 2.141 179.128 176.870 0.195 0.000 1.162 158 L CA 1.247 56.132 54.840 0.075 0.000 0.834 158 L CB -0.166 41.878 42.059 -0.025 0.000 0.947 158 L HN 0.841 nan 8.230 nan 0.000 0.452 159 A N -1.677 121.199 122.820 0.094 0.000 2.470 159 A HA 0.152 4.472 4.320 -0.000 0.000 0.251 159 A C 0.912 178.523 177.584 0.045 0.000 1.245 159 A CA -0.083 51.984 52.037 0.050 0.000 0.932 159 A CB 0.191 19.197 19.000 0.009 0.000 1.037 159 A HN 0.196 nan 8.150 nan 0.000 0.522 160 S N 0.089 115.839 115.700 0.084 0.000 2.554 160 S HA 0.438 4.908 4.470 -0.000 0.000 0.278 160 S C -1.863 172.813 174.600 0.127 0.000 1.242 160 S CA -1.338 56.920 58.200 0.096 0.000 1.051 160 S CB 1.125 64.385 63.200 0.100 0.000 0.986 160 S HN 0.060 nan 8.310 nan 0.000 0.502 161 P HA 0.030 nan 4.420 nan 0.000 0.221 161 P C 1.348 178.874 177.300 0.377 0.000 1.145 161 P CA 0.912 64.117 63.100 0.174 0.000 0.795 161 P CB -0.142 31.648 31.700 0.150 0.000 0.775 162 G N -0.099 108.894 108.800 0.321 0.000 2.509 162 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 162 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 162 G C 1.361 176.461 174.900 0.333 0.000 1.124 162 G CA 0.900 46.205 45.100 0.342 0.000 0.776 162 G HN 0.417 nan 8.290 nan 0.000 0.547 163 S N -1.921 113.958 115.700 0.299 0.000 2.605 163 S HA 0.179 4.649 4.470 -0.000 0.000 0.217 163 S C 0.548 175.447 174.600 0.498 0.000 0.958 163 S CA -0.263 58.125 58.200 0.313 0.000 0.919 163 S CB -0.211 63.139 63.200 0.250 0.000 0.780 163 S HN 0.165 nan 8.310 nan 0.000 0.507 164 c N 2.449 121.348 118.600 0.497 0.000 2.521 164 c HA 0.572 5.142 4.570 -0.000 0.000 0.291 164 c C -0.268 174.196 174.090 0.624 0.000 1.074 164 c CA -1.092 55.562 56.329 0.541 0.000 1.495 164 c CB -1.239 41.494 42.510 0.372 0.000 1.862 164 c HN 0.640 nan 8.230 nan 0.000 0.418 165 L N 4.806 126.380 121.223 0.585 0.000 2.349 165 L HA 0.298 4.638 4.340 -0.000 0.000 0.275 165 L C 1.378 178.523 176.870 0.458 0.000 1.115 165 L CA 0.136 55.251 54.840 0.458 0.000 0.820 165 L CB 1.162 43.450 42.059 0.381 0.000 1.135 165 L HN 0.665 nan 8.230 nan 0.000 0.445 166 E N 1.459 121.819 120.200 0.266 0.000 2.204 166 E HA -0.083 4.266 4.350 -0.000 0.000 0.194 166 E C -0.326 176.458 176.600 0.308 0.000 0.989 166 E CA 0.885 57.424 56.400 0.233 0.000 0.824 166 E CB 0.264 29.963 29.700 -0.003 0.000 0.756 166 E HN 0.567 nan 8.360 nan 0.000 0.477 167 E N 0.313 120.665 120.200 0.252 0.000 2.218 167 E HA 0.181 4.531 4.350 -0.000 0.000 0.263 167 E C -1.235 175.417 176.600 0.088 0.000 0.879 167 E CA -0.621 55.882 56.400 0.172 0.000 0.762 167 E CB 1.456 31.203 29.700 0.078 0.000 1.166 167 E HN -0.021 nan 8.360 nan 0.000 0.415 168 F N 3.890 123.644 119.950 -0.325 0.000 2.484 168 F HA 0.233 4.760 4.527 -0.000 0.000 0.360 168 F C -0.223 175.366 175.800 -0.351 0.000 1.101 168 F CA 0.082 57.719 58.000 -0.604 0.000 1.251 168 F CB 0.477 38.730 39.000 -1.244 0.000 1.132 168 F HN 0.261 nan 8.300 nan 0.000 0.570 169 R N 3.987 123.771 120.500 -1.194 0.000 2.522 169 R HA 0.137 4.477 4.340 -0.000 0.000 0.283 169 R C 0.559 176.346 176.300 -0.855 0.000 1.074 169 R CA 0.092 55.755 56.100 -0.729 0.000 0.925 169 R CB 1.543 31.689 30.300 -0.256 0.000 1.205 169 R HN 0.822 nan 8.270 nan 0.000 0.436 170 S N 0.992 116.341 115.700 -0.586 0.000 2.399 170 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 170 S C 0.990 175.555 174.600 -0.058 0.000 1.022 170 S CA 0.974 59.022 58.200 -0.253 0.000 0.983 170 S CB 0.175 63.330 63.200 -0.075 0.000 0.803 170 S HN 0.631 nan 8.310 nan 0.000 0.480 171 A N 2.391 125.156 122.820 -0.091 0.000 2.802 171 A HA 0.605 4.924 4.320 -0.000 0.000 0.344 171 A C -1.733 175.872 177.584 0.035 0.000 1.215 171 A CA -1.451 50.572 52.037 -0.024 0.000 0.821 171 A CB 0.911 19.868 19.000 -0.072 0.000 1.099 171 A HN 0.334 nan 8.150 nan 0.000 0.479 172 P HA 0.102 nan 4.420 nan 0.000 0.245 172 P C -0.227 177.228 177.300 0.258 0.000 1.212 172 P CA 0.574 63.730 63.100 0.092 0.000 0.774 172 P CB -0.322 31.317 31.700 -0.101 0.000 0.999 173 F N -1.416 118.646 119.950 0.186 0.000 2.626 173 F HA 0.694 5.221 4.527 -0.000 0.000 0.311 173 F C -1.215 174.660 175.800 0.124 0.000 1.088 173 F CA -2.174 55.932 58.000 0.177 0.000 0.949 173 F CB 0.890 39.976 39.000 0.143 0.000 1.322 173 F HN -0.320 nan 8.300 nan 0.000 0.461 174 I N 1.320 121.974 120.570 0.140 0.000 2.646 174 I HA 0.411 4.581 4.170 -0.000 0.000 0.299 174 I C -1.084 175.103 176.117 0.116 0.000 1.036 174 I CA -0.683 60.476 61.300 -0.236 0.000 1.074 174 I CB 1.984 39.753 38.000 -0.385 0.000 1.258 174 I HN 0.940 nan 8.210 nan 0.000 0.430 175 E N 6.258 126.452 120.200 -0.010 0.000 2.175 175 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 175 E C -1.687 174.695 176.600 -0.363 0.000 0.969 175 E CA -0.581 55.721 56.400 -0.163 0.000 0.796 175 E CB 1.255 31.017 29.700 0.104 0.000 1.104 175 E HN 0.654 nan 8.360 nan 0.000 0.395 176 c N 3.121 121.416 118.600 -0.509 0.000 2.667 176 c HA 0.607 5.177 4.570 -0.000 0.000 0.323 176 c C -0.777 172.891 174.090 -0.702 0.000 1.214 176 c CA -0.680 55.342 56.329 -0.512 0.000 1.721 176 c CB 0.876 43.336 42.510 -0.084 0.000 2.275 176 c HN 0.876 nan 8.230 nan 0.000 0.491 177 H N -0.954 118.031 119.070 -0.142 0.000 2.797 177 H HA 0.462 5.018 4.556 -0.000 0.000 0.372 177 H C 1.047 176.232 175.328 -0.240 0.000 1.168 177 H CA -0.101 55.797 56.048 -0.250 0.000 1.163 177 H CB 1.010 30.600 29.762 -0.287 0.000 1.778 177 H HN 0.758 nan 8.280 nan 0.000 0.551 178 G N 0.416 109.116 108.800 -0.166 0.000 2.462 178 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 178 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 178 G C 1.359 176.126 174.900 -0.221 0.000 1.121 178 G CA 0.839 45.779 45.100 -0.267 0.000 0.758 178 G HN 0.723 nan 8.290 nan 0.000 0.559 179 R N -0.254 120.160 120.500 -0.143 0.000 2.316 179 R HA 0.280 4.620 4.340 -0.000 0.000 0.202 179 R C 1.600 177.851 176.300 -0.081 0.000 1.029 179 R CA 0.939 56.969 56.100 -0.116 0.000 1.018 179 R CB -0.236 30.003 30.300 -0.102 0.000 0.888 179 R HN 0.457 nan 8.270 nan 0.000 0.471 180 G N 0.625 109.384 108.800 -0.068 0.000 2.163 180 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.213 180 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.213 180 G C 0.161 175.051 174.900 -0.016 0.000 0.991 180 G CA 0.127 45.199 45.100 -0.047 0.000 0.653 180 G HN 0.581 nan 8.290 nan 0.000 0.518 181 T N -1.893 112.678 114.554 0.028 0.000 2.943 181 T HA 0.732 5.082 4.350 -0.000 0.000 0.284 181 T C 0.041 174.737 174.700 -0.006 0.000 1.015 181 T CA -0.225 61.909 62.100 0.056 0.000 1.042 181 T CB 2.780 71.741 68.868 0.155 0.000 1.055 181 T HN 0.789 nan 8.240 nan 0.000 0.500 182 c N 1.772 120.330 118.600 -0.070 0.000 2.994 182 c HA 0.941 5.511 4.570 -0.000 0.000 0.305 182 c C -0.370 173.613 174.090 -0.180 0.000 1.251 182 c CA -0.667 55.557 56.329 -0.175 0.000 1.478 182 c CB 1.749 44.130 42.510 -0.215 0.000 1.922 182 c HN 1.146 nan 8.230 nan 0.000 0.472 183 N N -0.749 117.839 118.700 -0.187 0.000 3.348 183 N HA 0.373 5.113 4.740 -0.000 0.000 0.233 183 N C -2.161 173.112 175.510 -0.395 0.000 1.440 183 N CA -0.566 52.296 53.050 -0.313 0.000 0.887 183 N CB 0.665 38.943 38.487 -0.348 0.000 1.410 183 N HN 0.615 nan 8.380 nan 0.000 0.502 184 Y N 0.621 120.716 120.300 -0.341 0.000 2.352 184 Y HA 0.506 5.056 4.550 -0.000 0.000 0.326 184 Y C -0.415 175.208 175.900 -0.462 0.000 1.166 184 Y CA 0.102 58.069 58.100 -0.223 0.000 1.182 184 Y CB 0.976 39.346 38.460 -0.149 0.000 1.216 184 Y HN 0.338 nan 8.280 nan 0.000 0.474 185 Y N -0.511 119.890 120.300 0.168 0.000 2.499 185 Y HA 0.478 5.028 4.550 0.000 0.000 0.347 185 Y C 0.837 176.808 175.900 0.118 0.000 0.987 185 Y CA -0.950 57.230 58.100 0.135 0.000 1.044 185 Y CB 1.940 40.484 38.460 0.141 0.000 1.245 185 Y HN 0.684 nan 8.280 nan 0.000 0.461 186 A N 1.403 124.358 122.820 0.225 0.000 2.024 186 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 186 A C 1.479 179.155 177.584 0.153 0.000 1.164 186 A CA 2.079 54.216 52.037 0.167 0.000 0.643 186 A CB -0.641 18.440 19.000 0.136 0.000 0.806 186 A HN 0.793 nan 8.150 nan 0.000 0.451 187 N N 0.075 118.830 118.700 0.092 0.000 2.313 187 N HA 0.313 5.052 4.740 -0.000 0.000 0.207 187 N C 0.065 175.462 175.510 -0.188 0.000 1.141 187 N CA 0.539 53.481 53.050 -0.179 0.000 0.830 187 N CB -0.368 38.023 38.487 -0.161 0.000 1.008 187 N HN 0.291 nan 8.380 nan 0.000 0.481 188 A N 0.965 123.851 122.820 0.109 0.000 2.376 188 A HA 0.352 4.672 4.320 -0.000 0.000 0.298 188 A C -0.855 176.965 177.584 0.393 0.000 1.271 188 A CA -0.509 51.672 52.037 0.241 0.000 0.926 188 A CB -0.298 18.761 19.000 0.099 0.000 1.141 188 A HN 0.397 nan 8.150 nan 0.000 0.539 189 Y N 1.779 122.273 120.300 0.324 0.000 2.387 189 Y HA 0.466 5.016 4.550 -0.000 0.000 0.336 189 Y C 0.782 176.863 175.900 0.303 0.000 1.067 189 Y CA -0.834 57.366 58.100 0.167 0.000 1.114 189 Y CB 2.231 40.688 38.460 -0.005 0.000 1.208 189 Y HN 0.749 nan 8.280 nan 0.000 0.458 190 S N 2.479 118.360 115.700 0.301 0.000 2.502 190 S HA 0.637 5.107 4.470 -0.000 0.000 0.304 190 S C -1.273 173.376 174.600 0.080 0.000 1.097 190 S CA -0.735 57.713 58.200 0.414 0.000 1.045 190 S CB 0.736 64.260 63.200 0.540 0.000 1.019 190 S HN 0.399 nan 8.310 nan 0.000 0.481 191 F N 1.754 121.763 119.950 0.098 0.000 2.436 191 F HA 0.701 5.228 4.527 -0.000 0.000 0.340 191 F C -0.490 175.236 175.800 -0.122 0.000 1.113 191 F CA -0.672 57.363 58.000 0.058 0.000 1.022 191 F CB 1.154 40.142 39.000 -0.020 0.000 1.128 191 F HN 0.627 nan 8.300 nan 0.000 0.466 192 W N 3.197 124.713 121.300 0.360 0.000 2.864 192 W HA 0.669 5.329 4.660 0.000 0.000 0.343 192 W C -1.115 175.531 176.519 0.212 0.000 1.109 192 W CA -0.934 56.612 57.345 0.335 0.000 1.192 192 W CB 0.944 30.648 29.460 0.406 0.000 1.426 192 W HN 0.188 nan 8.180 nan 0.000 0.529 193 L N 2.891 124.340 121.223 0.376 0.000 2.453 193 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 193 L C 0.747 177.759 176.870 0.238 0.000 1.182 193 L CA -0.321 54.644 54.840 0.208 0.000 0.858 193 L CB 0.148 42.260 42.059 0.089 0.000 1.120 193 L HN 0.620 nan 8.230 nan 0.000 0.474 194 A N 2.072 124.989 122.820 0.162 0.000 2.252 194 A HA 0.612 4.932 4.320 -0.000 0.000 0.305 194 A C 0.103 177.744 177.584 0.096 0.000 1.097 194 A CA -0.446 51.672 52.037 0.135 0.000 0.849 194 A CB 0.806 19.870 19.000 0.107 0.000 1.142 194 A HN 0.713 nan 8.150 nan 0.000 0.499 195 T N -0.340 114.261 114.554 0.079 0.000 2.889 195 T HA 0.607 4.957 4.350 -0.000 0.000 0.291 195 T C -0.214 174.506 174.700 0.033 0.000 0.995 195 T CA -0.330 61.800 62.100 0.049 0.000 1.092 195 T CB 0.333 69.218 68.868 0.028 0.000 0.954 195 T HN 0.345 nan 8.240 nan 0.000 0.506 196 I N 1.950 122.532 120.570 0.020 0.000 2.533 196 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 196 I C 0.002 176.121 176.117 0.003 0.000 1.056 196 I CA -0.919 60.384 61.300 0.004 0.000 1.057 196 I CB 1.976 39.967 38.000 -0.014 0.000 1.240 196 I HN 0.705 nan 8.210 nan 0.000 0.423 197 E N 4.734 124.936 120.200 0.004 0.000 2.259 197 E HA 0.224 4.574 4.350 -0.000 0.000 0.281 197 E C 0.975 177.582 176.600 0.011 0.000 1.027 197 E CA -0.276 56.128 56.400 0.008 0.000 0.838 197 E CB 1.875 31.581 29.700 0.010 0.000 1.066 197 E HN 0.457 nan 8.360 nan 0.000 0.401 198 R N 1.907 122.418 120.500 0.018 0.000 2.113 198 R HA -0.191 4.149 4.340 -0.000 0.000 0.244 198 R C 1.694 178.025 176.300 0.051 0.000 1.142 198 R CA 2.201 58.320 56.100 0.032 0.000 0.953 198 R CB -0.084 30.236 30.300 0.032 0.000 0.860 198 R HN 0.478 nan 8.270 nan 0.000 0.438 199 S N -0.318 115.408 115.700 0.044 0.000 2.607 199 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 199 S C 0.761 175.398 174.600 0.061 0.000 0.969 199 S CA 0.379 58.613 58.200 0.057 0.000 0.927 199 S CB 0.328 63.552 63.200 0.040 0.000 0.772 199 S HN 0.318 nan 8.310 nan 0.000 0.533 200 E N 0.601 120.826 120.200 0.043 0.000 2.526 200 E HA 0.299 4.649 4.350 -0.000 0.000 0.208 200 E C 1.324 177.920 176.600 -0.006 0.000 0.997 200 E CA -0.033 56.383 56.400 0.028 0.000 0.961 200 E CB -0.183 29.525 29.700 0.012 0.000 1.030 200 E HN 0.582 nan 8.360 nan 0.000 0.483 201 M N -0.280 119.307 119.600 -0.021 0.000 2.106 201 M HA -0.116 4.364 4.480 -0.000 0.000 0.259 201 M C 0.565 176.613 176.300 -0.420 0.000 1.068 201 M CA 1.647 56.818 55.300 -0.216 0.000 1.100 201 M CB -0.278 32.189 32.600 -0.222 0.000 1.351 201 M HN -0.016 nan 8.290 nan 0.000 0.404 202 F N 0.872 120.827 119.950 0.007 0.000 2.975 202 F HA 0.357 4.884 4.527 -0.000 0.000 0.311 202 F C 0.023 175.827 175.800 0.007 0.000 1.239 202 F CA -0.300 57.704 58.000 0.006 0.000 1.282 202 F CB -0.040 38.963 39.000 0.004 0.000 1.071 202 F HN -0.140 nan 8.300 nan 0.000 0.516 203 K N 0.263 120.709 120.400 0.076 0.000 2.435 203 K HA 0.324 4.644 4.320 -0.000 0.000 0.251 203 K C -0.474 176.140 176.600 0.024 0.000 0.954 203 K CA -1.307 55.015 56.287 0.059 0.000 0.820 203 K CB 2.597 35.127 32.500 0.049 0.000 1.292 203 K HN -0.037 nan 8.250 nan 0.000 0.436 204 K N 2.627 123.043 120.400 0.026 0.000 2.472 204 K HA 0.068 4.388 4.320 -0.000 0.000 0.280 204 K C -2.205 174.400 176.600 0.008 0.000 1.028 204 K CA -0.921 55.375 56.287 0.015 0.000 1.045 204 K CB 0.166 32.678 32.500 0.019 0.000 0.902 204 K HN 0.196 nan 8.250 nan 0.000 0.478 205 P HA -0.001 nan 4.420 nan 0.000 0.267 205 P C -1.097 176.208 177.300 0.008 0.000 1.200 205 P CA -0.024 63.077 63.100 0.002 0.000 0.772 205 P CB 0.649 32.349 31.700 0.001 0.000 0.855 206 T N 3.885 118.445 114.554 0.011 0.000 2.762 206 T HA 0.325 4.675 4.350 -0.000 0.000 0.303 206 T C -1.970 172.735 174.700 0.008 0.000 0.977 206 T CA -1.005 61.102 62.100 0.011 0.000 0.961 206 T CB -0.213 68.664 68.868 0.015 0.000 0.944 206 T HN 0.304 nan 8.240 nan 0.000 0.481 207 P HA 0.333 nan 4.420 nan 0.000 0.267 207 P C -0.596 176.698 177.300 -0.011 0.000 1.200 207 P CA -0.168 62.931 63.100 -0.001 0.000 0.772 207 P CB 0.520 32.220 31.700 -0.000 0.000 0.855 208 S N 0.240 115.925 115.700 -0.026 0.000 2.543 208 S HA 0.512 4.982 4.470 -0.000 0.000 0.273 208 S C -1.274 173.280 174.600 -0.077 0.000 1.152 208 S CA -0.588 57.581 58.200 -0.053 0.000 0.910 208 S CB 0.978 64.138 63.200 -0.066 0.000 1.105 208 S HN 0.329 nan 8.310 nan 0.000 0.465 209 T N 5.428 119.930 114.554 -0.087 0.000 2.786 209 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 209 T C -1.015 173.607 174.700 -0.129 0.000 0.992 209 T CA -0.622 61.424 62.100 -0.090 0.000 0.954 209 T CB 0.709 69.542 68.868 -0.058 0.000 0.934 209 T HN 0.416 nan 8.240 nan 0.000 0.440 210 L N 3.323 124.454 121.223 -0.155 0.000 2.334 210 L HA 0.663 5.002 4.340 -0.000 0.000 0.273 210 L C 0.061 176.865 176.870 -0.110 0.000 1.013 210 L CA -0.948 53.780 54.840 -0.188 0.000 0.816 210 L CB 1.358 43.239 42.059 -0.297 0.000 1.278 210 L HN 0.440 nan 8.230 nan 0.000 0.431 211 K N 1.360 121.707 120.400 -0.090 0.000 2.324 211 K HA 0.600 4.920 4.320 -0.000 0.000 0.253 211 K C -0.410 176.164 176.600 -0.043 0.000 0.932 211 K CA -0.762 55.493 56.287 -0.054 0.000 0.799 211 K CB 2.043 34.518 32.500 -0.041 0.000 1.154 211 K HN 0.707 nan 8.250 nan 0.000 0.425 212 A N 1.384 124.186 122.820 -0.031 0.000 2.415 212 A HA 0.126 4.446 4.320 -0.000 0.000 0.290 212 A C 1.378 178.946 177.584 -0.027 0.000 0.912 212 A CA 1.962 53.985 52.037 -0.023 0.000 1.181 212 A CB -1.015 17.972 19.000 -0.022 0.000 0.728 212 A HN 1.164 nan 8.150 nan 0.000 0.348 213 G N 1.655 110.437 108.800 -0.030 0.000 2.659 213 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.212 213 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.212 213 G C 0.597 175.478 174.900 -0.032 0.000 1.226 213 G CA 0.849 45.931 45.100 -0.030 0.000 0.739 213 G HN 1.874 nan 8.290 nan 0.000 0.528 214 E N 1.932 122.122 120.200 -0.016 0.000 2.311 214 E HA 0.544 4.894 4.350 -0.000 0.000 0.198 214 E C 1.728 178.352 176.600 0.041 0.000 1.115 214 E CA -0.231 56.195 56.400 0.043 0.000 1.140 214 E CB -0.053 29.686 29.700 0.065 0.000 1.204 214 E HN 0.586 nan 8.360 nan 0.000 0.446 215 L N 0.704 121.876 121.223 -0.085 0.000 2.194 215 L HA 0.052 4.392 4.340 -0.000 0.000 0.197 215 L C 2.744 179.330 176.870 -0.473 0.000 1.106 215 L CA 0.734 55.438 54.840 -0.225 0.000 0.785 215 L CB -0.540 41.401 42.059 -0.196 0.000 0.960 215 L HN 0.193 nan 8.230 nan 0.000 0.465 216 R N 0.577 120.596 120.500 -0.801 0.000 2.249 216 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 216 R C 1.612 177.694 176.300 -0.363 0.000 1.121 216 R CA 1.629 57.122 56.100 -1.011 0.000 0.997 216 R CB -1.177 28.514 30.300 -1.016 0.000 0.867 216 R HN 0.450 nan 8.270 nan 0.000 0.465 217 T N -2.588 111.842 114.554 -0.207 0.000 3.148 217 T HA 0.030 4.380 4.350 -0.000 0.000 0.253 217 T C 0.878 175.371 174.700 -0.345 0.000 1.134 217 T CA 0.369 62.350 62.100 -0.198 0.000 1.051 217 T CB -0.184 68.555 68.868 -0.214 0.000 0.959 217 T HN 0.452 nan 8.240 nan 0.000 0.525 218 H N -0.278 118.700 119.070 -0.153 0.000 2.893 218 H HA 0.401 4.957 4.556 -0.000 0.000 0.270 218 H C -0.125 175.164 175.328 -0.065 0.000 1.095 218 H CA -0.239 55.752 56.048 -0.095 0.000 1.186 218 H CB 0.940 30.642 29.762 -0.100 0.000 1.562 218 H HN 0.279 nan 8.280 nan 0.000 0.536 219 V N 1.631 121.542 119.914 -0.006 0.000 2.532 219 V HA 0.093 4.213 4.120 -0.000 0.000 0.295 219 V C 0.790 176.980 176.094 0.160 0.000 1.041 219 V CA -0.599 61.747 62.300 0.077 0.000 0.926 219 V CB 1.950 33.736 31.823 -0.061 0.000 0.992 219 V HN 0.238 nan 8.190 nan 0.000 0.457 220 S N 4.890 120.715 115.700 0.208 0.000 2.568 220 S HA 0.232 4.701 4.470 -0.000 0.000 0.282 220 S C 0.142 174.859 174.600 0.195 0.000 1.338 220 S CA -0.355 57.953 58.200 0.180 0.000 1.045 220 S CB 0.194 63.511 63.200 0.195 0.000 0.873 220 S HN 0.614 nan 8.310 nan 0.000 0.516 221 R N 1.519 122.072 120.500 0.087 0.000 2.674 221 R HA 0.685 5.025 4.340 -0.000 0.000 0.266 221 R C -0.081 176.258 176.300 0.064 0.000 1.016 221 R CA -0.586 55.502 56.100 -0.021 0.000 1.062 221 R CB 0.409 30.634 30.300 -0.124 0.000 1.142 221 R HN 0.904 nan 8.270 nan 0.000 0.517 222 c N -1.366 117.238 118.600 0.006 0.000 3.291 222 c HA 0.720 5.290 4.570 -0.000 0.000 0.316 222 c C -0.943 173.095 174.090 -0.087 0.000 1.391 222 c CA -0.895 55.394 56.329 -0.066 0.000 1.394 222 c CB 1.912 44.380 42.510 -0.071 0.000 1.744 222 c HN 0.806 nan 8.230 nan 0.000 0.461 223 Q N 0.563 120.259 119.800 -0.174 0.000 2.315 223 Q HA 0.684 5.024 4.340 -0.000 0.000 0.273 223 Q C -1.845 173.983 176.000 -0.288 0.000 1.053 223 Q CA -0.425 55.279 55.803 -0.166 0.000 0.817 223 Q CB 2.428 31.089 28.738 -0.127 0.000 1.326 223 Q HN 0.792 nan 8.270 nan 0.000 0.423 224 V N 3.235 122.882 119.914 -0.446 0.000 2.407 224 V HA 0.489 4.609 4.120 -0.000 0.000 0.278 224 V C -0.400 175.462 176.094 -0.388 0.000 1.037 224 V CA -0.331 61.605 62.300 -0.607 0.000 0.900 224 V CB 1.003 31.991 31.823 -1.392 0.000 0.983 224 V HN 0.876 nan 8.190 nan 0.000 0.459 225 c N 5.469 123.937 118.600 -0.220 0.000 2.779 225 c HA 0.773 5.343 4.570 -0.000 0.000 0.314 225 c C -0.089 174.122 174.090 0.202 0.000 1.231 225 c CA -0.900 55.426 56.329 -0.004 0.000 1.652 225 c CB 1.569 44.099 42.510 0.034 0.000 2.198 225 c HN 0.926 nan 8.230 nan 0.000 0.483 226 M N 2.053 121.795 119.600 0.237 0.000 2.393 226 M HA 0.464 4.944 4.480 -0.000 0.000 0.299 226 M C -0.087 176.110 176.300 -0.172 0.000 1.103 226 M CA -0.315 55.035 55.300 0.083 0.000 0.910 226 M CB 1.364 33.938 32.600 -0.044 0.000 1.659 226 M HN 0.864 nan 8.290 nan 0.000 0.445 227 R N 0.000 119.972 120.500 -0.879 0.000 2.786 227 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 227 R CA 0.000 55.320 56.100 -1.300 0.000 0.921 227 R CB 0.000 29.270 30.300 -1.717 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535