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 2oor_1_C DATA FIRST_RESID 30 DATA SEQUENCE SVKAGSAEDA AFIMKNASKV IIVPGYGMAV AQAQHALREM ADVLKKEGVE DATA SEQUENCE VSYAIHPVAG RMPGHMNVLL AEANVPYDEV FELEEINSSF QTADVAFVIG DATA SEQUENCE ANDVTNPAAK TDPSSPIYGM PILDVEKAGT VLFIKRSMAS GYAGVENELF DATA SEQUENCE FRNNTMMLFG DAKKMTEQIV QAM 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.661 174.600 0.102 0.000 1.055 30 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 30 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 31 V N -0.598 119.401 119.914 0.143 0.000 2.604 31 V HA 0.674 4.792 4.120 -0.003 0.000 0.305 31 V C -0.315 175.862 176.094 0.139 0.000 1.043 31 V CA -1.174 61.246 62.300 0.200 0.000 0.888 31 V CB 1.819 33.788 31.823 0.243 0.000 0.995 31 V HN 0.305 nan 8.190 nan 0.000 0.429 32 K N 3.504 123.971 120.400 0.112 0.000 2.167 32 K HA 0.577 4.895 4.320 -0.003 0.000 0.275 32 K C 0.277 176.894 176.600 0.028 0.000 1.103 32 K CA 0.205 56.535 56.287 0.072 0.000 0.963 32 K CB -0.060 32.479 32.500 0.066 0.000 1.243 32 K HN 1.104 nan 8.250 nan 0.000 0.407 33 A N 3.800 126.650 122.820 0.051 0.000 2.415 33 A HA 0.437 4.756 4.320 -0.003 0.000 0.309 33 A C 0.414 178.004 177.584 0.010 0.000 1.356 33 A CA -0.333 51.712 52.037 0.014 0.000 0.998 33 A CB 0.536 19.682 19.000 0.244 0.000 1.145 33 A HN 0.799 nan 8.150 nan 0.000 0.545 34 G N 1.203 109.970 108.800 -0.055 0.000 2.511 34 G HA2 0.578 4.536 3.960 -0.003 0.000 0.316 34 G HA3 0.578 4.536 3.960 -0.003 0.000 0.316 34 G C 0.162 175.047 174.900 -0.025 0.000 1.210 34 G CA 0.240 45.321 45.100 -0.032 0.000 0.969 34 G HN 1.235 nan 8.290 nan 0.000 0.492 35 S N -1.683 114.007 115.700 -0.017 0.000 2.715 35 S HA 0.644 5.112 4.470 -0.003 0.000 0.307 35 S C 1.420 176.007 174.600 -0.021 0.000 1.119 35 S CA 0.195 58.395 58.200 0.001 0.000 0.937 35 S CB 1.494 64.709 63.200 0.025 0.000 1.150 35 S HN 1.329 nan 8.310 nan 0.000 0.521 36 A N 0.698 123.519 122.820 0.002 0.000 1.917 36 A HA -0.116 4.203 4.320 -0.003 0.000 0.219 36 A C 1.898 179.465 177.584 -0.027 0.000 1.182 36 A CA 2.165 54.202 52.037 0.001 0.000 0.633 36 A CB -1.286 17.728 19.000 0.023 0.000 0.819 36 A HN 0.884 nan 8.150 nan 0.000 0.448 37 E N 0.222 120.417 120.200 -0.008 0.000 2.047 37 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 37 E C 1.645 178.167 176.600 -0.130 0.000 0.987 37 E CA 1.375 57.786 56.400 0.019 0.000 0.799 37 E CB -0.198 29.560 29.700 0.097 0.000 0.752 37 E HN 0.576 nan 8.360 nan 0.000 0.449 38 D N 0.040 120.331 120.400 -0.181 0.000 2.117 38 D HA -0.080 4.558 4.640 -0.003 0.000 0.198 38 D C 1.761 177.646 176.300 -0.692 0.000 0.982 38 D CA 1.372 55.100 54.000 -0.452 0.000 0.828 38 D CB -0.315 40.402 40.800 -0.137 0.000 0.967 38 D HN 0.193 nan 8.370 nan 0.000 0.464 39 A N 0.840 123.453 122.820 -0.345 0.000 2.067 39 A HA 0.067 4.385 4.320 -0.003 0.000 0.219 39 A C 2.227 179.652 177.584 -0.265 0.000 1.158 39 A CA 1.696 53.589 52.037 -0.240 0.000 0.661 39 A CB -0.389 18.568 19.000 -0.072 0.000 0.801 39 A HN 0.222 nan 8.150 nan 0.000 0.452 40 A N 0.312 122.953 122.820 -0.298 0.000 1.841 40 A HA 0.071 4.389 4.320 -0.003 0.000 0.214 40 A C 1.909 179.409 177.584 -0.140 0.000 1.195 40 A CA 1.519 53.453 52.037 -0.170 0.000 0.611 40 A CB -0.945 18.017 19.000 -0.064 0.000 0.835 40 A HN 0.960 nan 8.150 nan 0.000 0.443 41 F N -0.361 119.582 119.950 -0.010 0.000 2.502 41 F HA 0.104 4.629 4.527 -0.003 0.000 0.298 41 F C 1.605 177.397 175.800 -0.013 0.000 1.111 41 F CA 0.312 58.304 58.000 -0.013 0.000 1.445 41 F CB -0.894 38.102 39.000 -0.006 0.000 1.081 41 F HN 0.121 nan 8.300 nan 0.000 0.558 42 I N 0.570 121.070 120.570 -0.117 0.000 2.208 42 I HA -0.314 3.855 4.170 -0.003 0.000 0.245 42 I C 2.300 178.414 176.117 -0.005 0.000 1.097 42 I CA 1.817 63.104 61.300 -0.022 0.000 1.363 42 I CB -0.400 37.535 38.000 -0.109 0.000 1.051 42 I HN 0.219 nan 8.210 nan 0.000 0.413 43 M N -0.676 118.895 119.600 -0.049 0.000 2.514 43 M HA -0.041 4.438 4.480 -0.003 0.000 0.258 43 M C 1.998 178.272 176.300 -0.042 0.000 1.119 43 M CA 0.702 55.962 55.300 -0.066 0.000 1.111 43 M CB -0.098 32.412 32.600 -0.149 0.000 1.390 43 M HN 0.019 nan 8.290 nan 0.000 0.475 44 K N 1.885 122.286 120.400 0.001 0.000 2.057 44 K HA -0.025 4.294 4.320 -0.003 0.000 0.207 44 K C 0.278 176.887 176.600 0.015 0.000 1.049 44 K CA 1.008 57.305 56.287 0.016 0.000 0.931 44 K CB -0.191 32.347 32.500 0.064 0.000 0.714 44 K HN 0.566 nan 8.250 nan 0.000 0.440 45 N N -1.091 117.628 118.700 0.032 0.000 2.812 45 N HA 0.291 5.029 4.740 -0.003 0.000 0.262 45 N C -1.392 174.134 175.510 0.027 0.000 1.241 45 N CA -0.044 53.018 53.050 0.021 0.000 0.854 45 N CB 1.530 40.028 38.487 0.018 0.000 1.506 45 N HN 0.031 nan 8.380 nan 0.000 0.576 46 A N 0.924 123.754 122.820 0.015 0.000 2.244 46 A HA -0.091 4.227 4.320 -0.003 0.000 0.605 46 A C 0.854 178.430 177.584 -0.013 0.000 0.381 46 A CA 0.267 52.303 52.037 -0.001 0.000 0.288 46 A CB -1.562 17.432 19.000 -0.009 0.000 3.501 46 A HN 1.321 nan 8.150 nan 0.000 0.485 47 S N 1.196 116.887 115.700 -0.016 0.000 2.499 47 S HA 0.372 4.841 4.470 -0.003 0.000 0.225 47 S C 0.594 175.174 174.600 -0.034 0.000 1.050 47 S CA 1.090 59.277 58.200 -0.022 0.000 0.928 47 S CB 0.238 63.428 63.200 -0.018 0.000 0.803 47 S HN 1.341 nan 8.310 nan 0.000 0.506 48 K N 0.725 121.101 120.400 -0.039 0.000 2.513 48 K HA 0.630 4.948 4.320 -0.003 0.000 0.251 48 K C -2.132 174.432 176.600 -0.061 0.000 0.939 48 K CA -0.628 55.625 56.287 -0.057 0.000 0.793 48 K CB 2.389 34.851 32.500 -0.063 0.000 1.241 48 K HN 0.078 nan 8.250 nan 0.000 0.431 49 V N 5.645 125.509 119.914 -0.083 0.000 2.531 49 V HA 0.478 4.597 4.120 -0.003 0.000 0.301 49 V C -0.556 175.471 176.094 -0.111 0.000 1.034 49 V CA -0.768 61.481 62.300 -0.084 0.000 0.865 49 V CB 1.670 33.424 31.823 -0.115 0.000 0.995 49 V HN 0.693 nan 8.190 nan 0.000 0.424 50 I N 5.583 126.107 120.570 -0.076 0.000 2.355 50 I HA 0.451 4.619 4.170 -0.003 0.000 0.288 50 I C -0.333 175.797 176.117 0.021 0.000 0.999 50 I CA -0.349 60.889 61.300 -0.103 0.000 1.163 50 I CB 1.571 39.413 38.000 -0.262 0.000 1.316 50 I HN 0.446 nan 8.210 nan 0.000 0.454 51 I N 6.993 127.535 120.570 -0.048 0.000 2.416 51 I HA 0.148 4.317 4.170 -0.003 0.000 0.288 51 I C -0.209 175.994 176.117 0.143 0.000 1.051 51 I CA -0.290 61.050 61.300 0.067 0.000 1.375 51 I CB 1.015 38.932 38.000 -0.137 0.000 1.407 51 I HN 0.240 nan 8.210 nan 0.000 0.516 52 V N 8.940 128.945 119.914 0.151 0.000 2.289 52 V HA 0.294 4.412 4.120 -0.003 0.000 0.272 52 V C -2.141 174.008 176.094 0.092 0.000 1.026 52 V CA -1.448 60.940 62.300 0.147 0.000 0.807 52 V CB 0.787 32.683 31.823 0.120 0.000 1.044 52 V HN 0.583 nan 8.190 nan 0.000 0.443 53 P HA 0.608 nan 4.420 nan 0.000 0.284 53 P C -0.014 177.330 177.300 0.073 0.000 1.258 53 P CA 0.111 63.269 63.100 0.096 0.000 0.824 53 P CB 2.713 34.498 31.700 0.141 0.000 1.038 54 G N 0.077 108.900 108.800 0.039 0.000 2.911 54 G HA2 0.162 4.121 3.960 -0.003 0.000 0.299 54 G HA3 0.162 4.121 3.960 -0.003 0.000 0.299 54 G C -0.364 174.549 174.900 0.021 0.000 1.283 54 G CA -0.387 44.739 45.100 0.043 0.000 0.805 54 G HN 0.336 nan 8.290 nan 0.000 0.548 55 Y N 1.034 121.274 120.300 -0.099 0.000 2.193 55 Y HA -0.082 4.466 4.550 -0.002 0.000 0.285 55 Y C 2.591 178.436 175.900 -0.092 0.000 1.166 55 Y CA 2.686 60.699 58.100 -0.146 0.000 1.181 55 Y CB -0.499 37.916 38.460 -0.076 0.000 0.976 55 Y HN 0.436 nan 8.280 nan 0.000 0.520 56 G N -0.093 108.630 108.800 -0.128 0.000 2.448 56 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.219 56 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.219 56 G C 1.721 176.528 174.900 -0.155 0.000 1.127 56 G CA 0.859 45.851 45.100 -0.180 0.000 0.766 56 G HN 0.409 nan 8.290 nan 0.000 0.552 57 M N 0.979 120.515 119.600 -0.107 0.000 2.132 57 M HA 0.034 4.512 4.480 -0.003 0.000 0.263 57 M C 2.777 179.019 176.300 -0.097 0.000 1.065 57 M CA 1.620 56.879 55.300 -0.070 0.000 1.122 57 M CB -0.492 32.094 32.600 -0.024 0.000 1.365 57 M HN 0.306 nan 8.290 nan 0.000 0.411 58 A N -0.530 122.193 122.820 -0.163 0.000 1.873 58 A HA -0.089 4.229 4.320 -0.003 0.000 0.215 58 A C 2.144 179.636 177.584 -0.152 0.000 1.186 58 A CA 1.622 53.574 52.037 -0.142 0.000 0.616 58 A CB -1.059 17.779 19.000 -0.270 0.000 0.823 58 A HN 0.347 nan 8.150 nan 0.000 0.442 59 V N -0.032 119.677 119.914 -0.341 0.000 2.282 59 V HA -0.296 3.822 4.120 -0.003 0.000 0.249 59 V C 2.973 178.986 176.094 -0.135 0.000 1.057 59 V CA 2.169 64.288 62.300 -0.302 0.000 1.032 59 V CB -1.096 30.440 31.823 -0.477 0.000 0.645 59 V HN 0.611 nan 8.190 nan 0.000 0.447 60 A N -1.803 120.949 122.820 -0.113 0.000 2.119 60 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 60 A C 1.151 178.728 177.584 -0.012 0.000 1.152 60 A CA 0.515 52.524 52.037 -0.047 0.000 0.708 60 A CB -0.170 18.809 19.000 -0.035 0.000 0.805 60 A HN 0.612 nan 8.150 nan 0.000 0.460 61 Q N -2.579 117.211 119.800 -0.017 0.000 2.460 61 Q HA -0.241 4.097 4.340 -0.003 0.000 0.311 61 Q C 0.588 176.603 176.000 0.025 0.000 1.396 61 Q CA 0.788 56.598 55.803 0.012 0.000 0.838 61 Q CB -2.334 26.435 28.738 0.051 0.000 1.140 61 Q HN 0.903 nan 8.270 nan 0.000 0.415 62 A N -0.071 122.752 122.820 0.005 0.000 2.411 62 A HA 0.133 4.451 4.320 -0.003 0.000 0.251 62 A C 1.578 179.177 177.584 0.025 0.000 1.317 62 A CA 0.298 52.355 52.037 0.034 0.000 0.904 62 A CB 0.264 19.287 19.000 0.038 0.000 0.993 62 A HN 0.435 nan 8.150 nan 0.000 0.504 63 Q N -1.308 118.452 119.800 -0.067 0.000 2.339 63 Q HA 0.044 4.382 4.340 -0.003 0.000 0.205 63 Q C 1.252 177.162 176.000 -0.150 0.000 0.925 63 Q CA 1.477 57.205 55.803 -0.124 0.000 0.898 63 Q CB -0.470 28.135 28.738 -0.222 0.000 1.013 63 Q HN 0.813 nan 8.270 nan 0.000 0.504 64 H N 0.811 119.905 119.070 0.039 0.000 2.363 64 H HA 0.115 4.671 4.556 -0.000 0.000 0.301 64 H C 2.003 177.355 175.328 0.041 0.000 1.074 64 H CA 1.233 57.300 56.048 0.031 0.000 1.354 64 H CB -0.044 29.730 29.762 0.020 0.000 1.397 64 H HN 0.360 nan 8.280 nan 0.000 0.516 65 A N 0.774 123.688 122.820 0.156 0.000 2.015 65 A HA -0.100 4.219 4.320 -0.003 0.000 0.219 65 A C 2.168 179.809 177.584 0.095 0.000 1.163 65 A CA 1.100 53.202 52.037 0.108 0.000 0.646 65 A CB -0.479 18.579 19.000 0.097 0.000 0.806 65 A HN 0.326 nan 8.150 nan 0.000 0.448 66 L N -0.488 120.800 121.223 0.109 0.000 2.044 66 L HA 0.004 4.342 4.340 -0.003 0.000 0.205 66 L C 2.385 179.336 176.870 0.135 0.000 1.075 66 L CA 1.908 56.833 54.840 0.142 0.000 0.747 66 L CB -0.510 41.666 42.059 0.194 0.000 0.903 66 L HN 0.383 nan 8.230 nan 0.000 0.435 67 R N -0.327 120.254 120.500 0.135 0.000 2.115 67 R HA -0.147 4.191 4.340 -0.003 0.000 0.230 67 R C 2.057 178.410 176.300 0.087 0.000 1.111 67 R CA 1.408 57.591 56.100 0.139 0.000 0.976 67 R CB -0.097 30.260 30.300 0.095 0.000 0.870 67 R HN 0.538 nan 8.270 nan 0.000 0.445 68 E N 0.318 120.561 120.200 0.072 0.000 2.033 68 E HA -0.272 4.077 4.350 -0.003 0.000 0.199 68 E C 2.015 178.625 176.600 0.017 0.000 1.011 68 E CA 1.856 58.283 56.400 0.045 0.000 0.815 68 E CB -0.171 29.557 29.700 0.048 0.000 0.755 68 E HN 0.281 nan 8.360 nan 0.000 0.451 69 M N 0.405 120.006 119.600 0.001 0.000 2.108 69 M HA -0.220 4.258 4.480 -0.003 0.000 0.261 69 M C 2.307 178.561 176.300 -0.076 0.000 1.066 69 M CA 1.782 57.046 55.300 -0.060 0.000 1.107 69 M CB -0.135 32.394 32.600 -0.119 0.000 1.356 69 M HN 0.160 nan 8.290 nan 0.000 0.406 70 A N 0.182 122.976 122.820 -0.042 0.000 1.908 70 A HA -0.226 4.092 4.320 -0.003 0.000 0.218 70 A C 1.735 179.310 177.584 -0.015 0.000 1.181 70 A CA 2.161 54.173 52.037 -0.041 0.000 0.627 70 A CB -0.937 18.092 19.000 0.047 0.000 0.818 70 A HN 0.579 nan 8.150 nan 0.000 0.445 71 D N -0.498 119.909 120.400 0.011 0.000 2.183 71 D HA -0.060 4.578 4.640 -0.003 0.000 0.203 71 D C 2.034 178.330 176.300 -0.007 0.000 0.969 71 D CA 1.222 55.228 54.000 0.010 0.000 0.842 71 D CB -0.048 40.764 40.800 0.020 0.000 0.957 71 D HN 0.250 nan 8.370 nan 0.000 0.484 72 V N 1.294 121.197 119.914 -0.018 0.000 2.453 72 V HA -0.180 3.938 4.120 -0.003 0.000 0.247 72 V C 2.457 178.530 176.094 -0.036 0.000 1.048 72 V CA 0.829 63.115 62.300 -0.025 0.000 1.049 72 V CB -0.148 31.658 31.823 -0.029 0.000 0.672 72 V HN 0.183 nan 8.190 nan 0.000 0.457 73 L N -0.031 121.159 121.223 -0.056 0.000 2.005 73 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 73 L C 2.398 179.243 176.870 -0.042 0.000 1.072 73 L CA 1.890 56.692 54.840 -0.064 0.000 0.744 73 L CB -1.377 40.621 42.059 -0.101 0.000 0.895 73 L HN 0.322 nan 8.230 nan 0.000 0.433 74 K N 0.296 120.677 120.400 -0.033 0.000 2.057 74 K HA -0.223 4.095 4.320 -0.003 0.000 0.207 74 K C 1.972 178.566 176.600 -0.010 0.000 1.049 74 K CA 1.723 58.000 56.287 -0.017 0.000 0.931 74 K CB -0.016 32.483 32.500 -0.001 0.000 0.714 74 K HN 0.343 nan 8.250 nan 0.000 0.440 75 K N 0.852 121.247 120.400 -0.009 0.000 2.148 75 K HA -0.082 4.236 4.320 -0.003 0.000 0.204 75 K C 1.614 178.209 176.600 -0.007 0.000 1.050 75 K CA 1.288 57.572 56.287 -0.005 0.000 0.942 75 K CB -0.023 32.475 32.500 -0.003 0.000 0.724 75 K HN -0.033 nan 8.250 nan 0.000 0.446 76 E N 0.167 120.361 120.200 -0.011 0.000 2.204 76 E HA -0.045 4.303 4.350 -0.003 0.000 0.194 76 E C 1.163 177.756 176.600 -0.011 0.000 0.989 76 E CA 1.298 57.691 56.400 -0.011 0.000 0.824 76 E CB 0.107 29.799 29.700 -0.013 0.000 0.756 76 E HN 0.683 nan 8.360 nan 0.000 0.477 77 G N 0.124 108.916 108.800 -0.013 0.000 2.227 77 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.168 77 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.168 77 G C 0.283 175.172 174.900 -0.018 0.000 1.006 77 G CA 0.115 45.208 45.100 -0.012 0.000 0.684 77 G HN 0.115 nan 8.290 nan 0.000 0.489 78 V N 1.583 121.481 119.914 -0.025 0.000 2.686 78 V HA 0.307 4.426 4.120 -0.003 0.000 0.295 78 V C 0.750 176.821 176.094 -0.038 0.000 1.055 78 V CA -0.134 62.145 62.300 -0.035 0.000 1.050 78 V CB 1.418 33.213 31.823 -0.048 0.000 0.984 78 V HN 0.370 nan 8.190 nan 0.000 0.482 79 E N 2.870 123.044 120.200 -0.043 0.000 2.257 79 E HA 0.342 4.690 4.350 -0.003 0.000 0.278 79 E C -0.994 175.566 176.600 -0.067 0.000 1.049 79 E CA -0.233 56.140 56.400 -0.044 0.000 0.876 79 E CB 1.439 31.110 29.700 -0.048 0.000 1.035 79 E HN 0.431 nan 8.360 nan 0.000 0.419 80 V N 3.109 122.987 119.914 -0.061 0.000 2.495 80 V HA 0.388 4.507 4.120 -0.003 0.000 0.298 80 V C -0.104 175.945 176.094 -0.074 0.000 1.031 80 V CA -0.476 61.757 62.300 -0.113 0.000 0.871 80 V CB 1.646 33.389 31.823 -0.134 0.000 0.988 80 V HN 0.784 nan 8.190 nan 0.000 0.432 81 S N 3.865 119.485 115.700 -0.134 0.000 2.588 81 S HA 0.796 5.264 4.470 -0.003 0.000 0.275 81 S C -1.617 172.918 174.600 -0.108 0.000 1.130 81 S CA -0.800 57.414 58.200 0.024 0.000 0.855 81 S CB 1.708 64.950 63.200 0.071 0.000 1.116 81 S HN 0.389 nan 8.310 nan 0.000 0.472 82 Y N 0.475 120.889 120.300 0.191 0.000 2.335 82 Y HA 0.694 5.242 4.550 -0.003 0.000 0.338 82 Y C 0.397 176.413 175.900 0.194 0.000 0.977 82 Y CA -0.689 57.505 58.100 0.157 0.000 1.114 82 Y CB 1.856 40.390 38.460 0.122 0.000 1.182 82 Y HN 1.013 nan 8.280 nan 0.000 0.463 83 A N 5.141 128.126 122.820 0.276 0.000 2.253 83 A HA 0.673 4.991 4.320 -0.003 0.000 0.316 83 A C -0.920 176.819 177.584 0.257 0.000 1.327 83 A CA -0.561 51.626 52.037 0.250 0.000 0.917 83 A CB -0.107 19.041 19.000 0.247 0.000 1.162 83 A HN 0.570 nan 8.150 nan 0.000 0.535 84 I N 3.745 124.450 120.570 0.225 0.000 2.330 84 I HA 0.207 4.376 4.170 -0.003 0.000 0.289 84 I C 0.426 176.646 176.117 0.173 0.000 1.001 84 I CA -0.270 61.143 61.300 0.188 0.000 1.193 84 I CB 0.705 38.789 38.000 0.140 0.000 1.345 84 I HN 0.670 nan 8.210 nan 0.000 0.461 85 H N 8.452 127.580 119.070 0.097 0.000 2.652 85 H HA 0.182 4.736 4.556 -0.003 0.000 0.349 85 H C -1.640 173.718 175.328 0.050 0.000 1.099 85 H CA -1.178 54.912 56.048 0.070 0.000 1.417 85 H CB 1.901 31.698 29.762 0.057 0.000 1.457 85 H HN 0.279 nan 8.280 nan 0.000 0.568 86 P HA -0.190 nan 4.420 nan 0.000 0.217 86 P C 0.878 178.234 177.300 0.094 0.000 1.151 86 P CA 1.587 64.667 63.100 -0.034 0.000 0.849 86 P CB 0.157 31.776 31.700 -0.135 0.000 0.787 87 V N -5.340 114.732 119.914 0.263 0.000 2.940 87 V HA 0.658 4.777 4.120 -0.003 0.000 0.366 87 V C 0.446 176.612 176.094 0.121 0.000 1.353 87 V CA -0.956 61.440 62.300 0.160 0.000 1.232 87 V CB -0.744 31.136 31.823 0.094 0.000 1.278 87 V HN -0.031 nan 8.190 nan 0.000 0.546 88 A N 0.784 123.701 122.820 0.161 0.000 2.445 88 A HA 0.702 5.020 4.320 -0.003 0.000 0.242 88 A C 1.326 178.945 177.584 0.058 0.000 1.075 88 A CA 0.957 53.046 52.037 0.088 0.000 0.777 88 A CB -0.342 18.733 19.000 0.125 0.000 1.013 88 A HN 2.223 nan 8.150 nan 0.000 0.493 89 G N 1.251 110.060 108.800 0.015 0.000 2.525 89 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.248 89 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.248 89 G C 0.425 175.289 174.900 -0.061 0.000 1.238 89 G CA 0.304 45.383 45.100 -0.034 0.000 0.926 89 G HN 0.899 nan 8.290 nan 0.000 0.574 90 R N -0.052 120.527 120.500 0.133 0.000 2.531 90 R HA 0.299 4.637 4.340 -0.003 0.000 0.316 90 R C 0.815 177.145 176.300 0.049 0.000 0.955 90 R CA 1.160 57.236 56.100 -0.040 0.000 1.120 90 R CB 0.119 30.314 30.300 -0.175 0.000 1.361 90 R HN 0.825 nan 8.270 nan 0.000 0.534 91 M N -1.424 118.266 119.600 0.150 0.000 2.569 91 M HA 0.609 5.088 4.480 -0.003 0.000 0.279 91 M C -2.851 173.477 176.300 0.047 0.000 1.253 91 M CA -2.199 53.116 55.300 0.025 0.000 0.867 91 M CB 2.196 34.753 32.600 -0.071 0.000 1.727 91 M HN -0.339 nan 8.290 nan 0.000 0.467 92 P HA 0.228 nan 4.420 nan 0.000 0.263 92 P C 0.746 178.062 177.300 0.027 0.000 1.195 92 P CA 1.269 64.381 63.100 0.020 0.000 0.762 92 P CB 0.392 32.092 31.700 -0.000 0.000 0.799 93 G N 1.805 110.636 108.800 0.052 0.000 2.176 93 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.252 93 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.252 93 G C 0.905 175.864 174.900 0.099 0.000 1.024 93 G CA 0.631 45.766 45.100 0.058 0.000 0.755 93 G HN 0.715 nan 8.290 nan 0.000 0.507 94 H N -0.828 118.262 119.070 0.034 0.000 2.321 94 H HA -0.019 4.535 4.556 -0.003 0.000 0.300 94 H C 2.764 178.120 175.328 0.045 0.000 1.087 94 H CA 1.741 57.817 56.048 0.047 0.000 1.319 94 H CB 0.078 29.881 29.762 0.068 0.000 1.379 94 H HN 0.413 nan 8.280 nan 0.000 0.501 95 M N 0.287 120.013 119.600 0.210 0.000 2.229 95 M HA -0.099 4.379 4.480 -0.003 0.000 0.264 95 M C 1.719 178.064 176.300 0.075 0.000 1.063 95 M CA 1.196 56.564 55.300 0.113 0.000 1.114 95 M CB -1.136 31.519 32.600 0.092 0.000 1.387 95 M HN 0.343 nan 8.290 nan 0.000 0.420 96 N N 0.242 118.991 118.700 0.081 0.000 2.084 96 N HA -0.132 4.606 4.740 -0.003 0.000 0.190 96 N C 1.824 177.367 175.510 0.055 0.000 1.030 96 N CA 1.261 54.351 53.050 0.067 0.000 0.849 96 N CB -0.198 38.336 38.487 0.079 0.000 1.012 96 N HN 0.142 nan 8.380 nan 0.000 0.423 97 V N 0.983 120.931 119.914 0.057 0.000 2.427 97 V HA -0.105 4.013 4.120 -0.003 0.000 0.248 97 V C 1.676 177.777 176.094 0.013 0.000 1.051 97 V CA 1.436 63.757 62.300 0.034 0.000 1.048 97 V CB -0.280 31.557 31.823 0.024 0.000 0.666 97 V HN 0.281 nan 8.190 nan 0.000 0.456 98 L N -0.884 120.355 121.223 0.028 0.000 2.109 98 L HA -0.075 4.263 4.340 -0.003 0.000 0.207 98 L C 2.396 179.212 176.870 -0.090 0.000 1.086 98 L CA 1.232 56.062 54.840 -0.016 0.000 0.760 98 L CB -0.461 41.612 42.059 0.024 0.000 0.910 98 L HN 0.297 nan 8.230 nan 0.000 0.437 99 L N -0.208 120.962 121.223 -0.088 0.000 2.093 99 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 99 L C 2.880 179.647 176.870 -0.171 0.000 1.085 99 L CA 0.982 55.723 54.840 -0.164 0.000 0.755 99 L CB -0.680 41.243 42.059 -0.227 0.000 0.904 99 L HN 0.217 nan 8.230 nan 0.000 0.435 100 A N -0.071 122.672 122.820 -0.129 0.000 1.933 100 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 100 A C 2.280 179.802 177.584 -0.102 0.000 1.175 100 A CA 1.779 53.724 52.037 -0.153 0.000 0.628 100 A CB -0.480 18.462 19.000 -0.098 0.000 0.814 100 A HN 0.491 nan 8.150 nan 0.000 0.444 101 E N 0.113 120.278 120.200 -0.059 0.000 2.058 101 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 101 E C 1.805 178.420 176.600 0.026 0.000 0.997 101 E CA 1.142 57.539 56.400 -0.005 0.000 0.801 101 E CB -0.269 29.439 29.700 0.013 0.000 0.746 101 E HN 0.500 nan 8.360 nan 0.000 0.450 102 A N 0.658 123.436 122.820 -0.071 0.000 2.235 102 A HA -0.044 4.274 4.320 -0.003 0.000 0.208 102 A C 0.307 177.887 177.584 -0.007 0.000 1.172 102 A CA 0.589 52.611 52.037 -0.025 0.000 0.786 102 A CB -0.259 18.615 19.000 -0.211 0.000 0.804 102 A HN 0.488 nan 8.150 nan 0.000 0.479 103 N N -1.356 117.308 118.700 -0.059 0.000 2.776 103 N HA -0.138 4.601 4.740 -0.003 0.000 0.249 103 N C 0.094 175.539 175.510 -0.109 0.000 1.111 103 N CA 1.024 54.023 53.050 -0.084 0.000 0.711 103 N CB -2.283 36.183 38.487 -0.035 0.000 1.065 103 N HN 0.933 nan 8.380 nan 0.000 0.556 104 V N -0.643 119.171 119.914 -0.167 0.000 2.583 104 V HA 0.612 4.730 4.120 -0.003 0.000 0.287 104 V C -1.763 174.186 176.094 -0.241 0.000 1.051 104 V CA -1.076 61.103 62.300 -0.201 0.000 1.010 104 V CB 1.092 32.662 31.823 -0.422 0.000 0.988 104 V HN -0.017 nan 8.190 nan 0.000 0.478 105 P HA 0.334 nan 4.420 nan 0.000 0.281 105 P C -0.206 177.010 177.300 -0.139 0.000 1.249 105 P CA -0.269 62.725 63.100 -0.177 0.000 0.810 105 P CB 0.630 32.285 31.700 -0.076 0.000 1.008 106 Y N 1.136 121.366 120.300 -0.117 0.000 2.274 106 Y HA -0.194 4.356 4.550 -0.001 0.000 0.290 106 Y C 2.092 177.861 175.900 -0.217 0.000 1.145 106 Y CA 1.952 59.957 58.100 -0.158 0.000 1.203 106 Y CB -1.196 37.188 38.460 -0.126 0.000 0.984 106 Y HN 0.415 nan 8.280 nan 0.000 0.533 107 D N -0.155 120.240 120.400 -0.007 0.000 2.351 107 D HA -0.170 4.468 4.640 -0.003 0.000 0.216 107 D C 1.005 177.219 176.300 -0.144 0.000 0.968 107 D CA 1.149 55.097 54.000 -0.086 0.000 0.899 107 D CB -0.490 40.310 40.800 -0.001 0.000 0.907 107 D HN 0.469 nan 8.370 nan 0.000 0.514 108 E N -0.329 119.833 120.200 -0.063 0.000 2.472 108 E HA 0.139 4.488 4.350 -0.003 0.000 0.196 108 E C -0.102 176.557 176.600 0.099 0.000 1.033 108 E CA -0.092 56.383 56.400 0.125 0.000 0.886 108 E CB 1.224 31.095 29.700 0.284 0.000 0.944 108 E HN 0.094 nan 8.360 nan 0.000 0.492 109 V N 1.608 121.382 119.914 -0.234 0.000 2.427 109 V HA 0.337 4.455 4.120 -0.003 0.000 0.286 109 V C -0.614 175.209 176.094 -0.452 0.000 1.034 109 V CA -0.391 61.837 62.300 -0.120 0.000 0.893 109 V CB 0.603 32.385 31.823 -0.069 0.000 0.982 109 V HN -0.002 nan 8.190 nan 0.000 0.452 110 F N 1.989 121.995 119.950 0.093 0.000 2.576 110 F HA 0.494 5.020 4.527 -0.003 0.000 0.313 110 F C 0.405 176.231 175.800 0.043 0.000 1.078 110 F CA -0.885 57.143 58.000 0.047 0.000 0.921 110 F CB 1.690 40.704 39.000 0.024 0.000 1.232 110 F HN 0.618 nan 8.300 nan 0.000 0.459 111 E N 2.427 122.745 120.200 0.198 0.000 2.345 111 E HA 0.252 4.601 4.350 -0.003 0.000 0.259 111 E C 0.880 177.543 176.600 0.105 0.000 1.117 111 E CA -0.610 55.855 56.400 0.108 0.000 0.913 111 E CB 1.523 31.251 29.700 0.046 0.000 1.057 111 E HN 0.832 nan 8.360 nan 0.000 0.432 112 L N 1.023 122.274 121.223 0.047 0.000 1.990 112 L HA -0.252 4.087 4.340 -0.003 0.000 0.213 112 L C 2.230 179.127 176.870 0.044 0.000 1.072 112 L CA 1.954 56.819 54.840 0.041 0.000 0.755 112 L CB -0.229 41.783 42.059 -0.077 0.000 0.889 112 L HN 0.699 nan 8.230 nan 0.000 0.432 113 E N -0.756 119.453 120.200 0.015 0.000 2.268 113 E HA -0.270 4.078 4.350 -0.003 0.000 0.195 113 E C 1.980 178.595 176.600 0.024 0.000 0.995 113 E CA 1.193 57.602 56.400 0.014 0.000 0.836 113 E CB 0.028 29.728 29.700 -0.001 0.000 0.763 113 E HN 0.609 nan 8.360 nan 0.000 0.491 114 E N 0.439 120.667 120.200 0.046 0.000 2.112 114 E HA -0.062 4.287 4.350 -0.003 0.000 0.190 114 E C 1.813 178.394 176.600 -0.031 0.000 0.979 114 E CA 0.503 56.933 56.400 0.050 0.000 0.814 114 E CB 0.227 30.024 29.700 0.161 0.000 0.762 114 E HN 0.184 nan 8.360 nan 0.000 0.460 115 I N 0.211 120.765 120.570 -0.028 0.000 3.941 115 I HA -0.007 4.162 4.170 -0.003 0.000 0.321 115 I C 1.399 177.454 176.117 -0.104 0.000 1.284 115 I CA 0.035 61.240 61.300 -0.157 0.000 1.226 115 I CB 0.204 38.119 38.000 -0.142 0.000 1.045 115 I HN 0.030 nan 8.210 nan 0.000 0.420 116 N N 0.814 119.549 118.700 0.059 0.000 2.205 116 N HA -0.158 4.580 4.740 -0.003 0.000 0.186 116 N C 1.802 177.410 175.510 0.163 0.000 1.015 116 N CA 1.560 54.732 53.050 0.204 0.000 0.862 116 N CB -0.039 38.534 38.487 0.142 0.000 0.986 116 N HN 0.273 nan 8.380 nan 0.000 0.429 117 S N -0.348 115.373 115.700 0.035 0.000 2.402 117 S HA -0.009 4.460 4.470 -0.003 0.000 0.229 117 S C 1.940 176.527 174.600 -0.021 0.000 1.021 117 S CA 0.696 58.902 58.200 0.011 0.000 0.974 117 S CB -0.067 63.119 63.200 -0.025 0.000 0.800 117 S HN 0.312 nan 8.310 nan 0.000 0.484 118 S N 1.160 116.785 115.700 -0.125 0.000 2.481 118 S HA 0.092 4.560 4.470 -0.003 0.000 0.231 118 S C 1.245 175.730 174.600 -0.192 0.000 0.996 118 S CA 0.472 58.548 58.200 -0.207 0.000 0.942 118 S CB -0.361 62.629 63.200 -0.349 0.000 0.768 118 S HN 0.439 nan 8.310 nan 0.000 0.520 119 F N 2.290 122.206 119.950 -0.057 0.000 2.216 119 F HA -0.116 4.409 4.527 -0.003 0.000 0.300 119 F C 2.500 178.276 175.800 -0.040 0.000 1.085 119 F CA 0.946 58.918 58.000 -0.046 0.000 1.326 119 F CB -0.661 38.316 39.000 -0.039 0.000 1.027 119 F HN 0.222 nan 8.300 nan 0.000 0.497 120 Q N -0.641 119.239 119.800 0.133 0.000 2.135 120 Q HA -0.198 4.141 4.340 -0.003 0.000 0.204 120 Q C 2.180 178.196 176.000 0.027 0.000 0.981 120 Q CA 2.181 58.022 55.803 0.063 0.000 0.856 120 Q CB -0.456 28.305 28.738 0.038 0.000 0.902 120 Q HN 0.523 nan 8.270 nan 0.000 0.425 121 T N -2.677 111.875 114.554 -0.003 0.000 3.057 121 T HA 0.347 4.695 4.350 -0.003 0.000 0.254 121 T C 0.688 175.371 174.700 -0.029 0.000 1.094 121 T CA 0.129 62.215 62.100 -0.025 0.000 1.088 121 T CB 0.193 69.031 68.868 -0.051 0.000 0.934 121 T HN 0.188 nan 8.240 nan 0.000 0.497 122 A N 1.525 124.330 122.820 -0.026 0.000 2.388 122 A HA 0.458 4.777 4.320 -0.003 0.000 0.257 122 A C 0.648 178.240 177.584 0.013 0.000 1.095 122 A CA -0.468 51.554 52.037 -0.025 0.000 0.791 122 A CB 0.307 19.281 19.000 -0.043 0.000 1.029 122 A HN 0.251 nan 8.150 nan 0.000 0.489 123 D N -0.020 120.381 120.400 0.001 0.000 2.137 123 D HA 0.087 4.725 4.640 -0.003 0.000 0.202 123 D C 0.820 177.132 176.300 0.021 0.000 0.970 123 D CA 2.041 56.046 54.000 0.009 0.000 0.837 123 D CB -0.066 40.734 40.800 0.000 0.000 0.981 123 D HN 0.548 nan 8.370 nan 0.000 0.475 124 V N -2.659 117.269 119.914 0.023 0.000 2.823 124 V HA 0.851 4.969 4.120 -0.003 0.000 0.312 124 V C -1.045 175.094 176.094 0.074 0.000 1.072 124 V CA -1.430 60.892 62.300 0.036 0.000 0.937 124 V CB 2.012 33.850 31.823 0.025 0.000 1.013 124 V HN -0.037 nan 8.190 nan 0.000 0.430 125 A N 4.199 127.063 122.820 0.072 0.000 2.511 125 A HA 0.671 4.989 4.320 -0.003 0.000 0.340 125 A C -0.705 176.900 177.584 0.035 0.000 1.396 125 A CA -0.369 51.730 52.037 0.103 0.000 0.887 125 A CB -0.046 18.978 19.000 0.040 0.000 1.145 125 A HN 1.156 nan 8.150 nan 0.000 0.497 126 F N 4.272 124.182 119.950 -0.067 0.000 2.541 126 F HA 0.331 4.857 4.527 -0.003 0.000 0.347 126 F C -0.004 175.742 175.800 -0.089 0.000 1.242 126 F CA -0.257 57.688 58.000 -0.092 0.000 1.123 126 F CB 0.411 39.366 39.000 -0.075 0.000 1.354 126 F HN 0.247 nan 8.300 nan 0.000 0.621 127 V N 8.728 128.363 119.914 -0.466 0.000 2.356 127 V HA 0.133 4.251 4.120 -0.003 0.000 0.258 127 V C 0.322 176.142 176.094 -0.458 0.000 1.065 127 V CA -0.412 61.640 62.300 -0.414 0.000 0.935 127 V CB 0.724 32.194 31.823 -0.590 0.000 1.061 127 V HN 0.610 nan 8.190 nan 0.000 0.484 128 I N 4.896 125.238 120.570 -0.379 0.000 2.337 128 I HA 0.595 4.763 4.170 -0.003 0.000 0.285 128 I C 1.125 177.181 176.117 -0.101 0.000 1.041 128 I CA 0.346 61.454 61.300 -0.321 0.000 1.199 128 I CB 0.344 38.171 38.000 -0.288 0.000 1.370 128 I HN 0.813 nan 8.210 nan 0.000 0.470 129 G N 4.685 113.455 108.800 -0.051 0.000 2.153 129 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.252 129 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.252 129 G C 0.189 175.124 174.900 0.058 0.000 0.994 129 G CA 0.257 45.358 45.100 0.002 0.000 0.698 129 G HN 1.045 nan 8.290 nan 0.000 0.521 130 A N -0.989 121.882 122.820 0.085 0.000 2.311 130 A HA 0.888 5.206 4.320 -0.003 0.000 0.334 130 A C 0.531 178.245 177.584 0.216 0.000 1.139 130 A CA 0.469 52.573 52.037 0.112 0.000 0.830 130 A CB 1.517 20.558 19.000 0.067 0.000 1.234 130 A HN 0.774 nan 8.150 nan 0.000 0.483 131 N N -0.913 117.884 118.700 0.162 0.000 2.707 131 N HA -0.039 4.699 4.740 -0.003 0.000 0.330 131 N C 0.464 175.997 175.510 0.038 0.000 0.667 131 N CA 0.786 53.939 53.050 0.171 0.000 1.417 131 N CB -0.252 38.342 38.487 0.178 0.000 1.416 131 N HN 0.412 nan 8.380 nan 0.000 1.551 132 D N 0.960 121.365 120.400 0.008 0.000 2.123 132 D HA -0.076 4.562 4.640 -0.003 0.000 0.196 132 D C 1.882 178.102 176.300 -0.133 0.000 0.992 132 D CA 1.156 55.128 54.000 -0.047 0.000 0.833 132 D CB -0.333 40.456 40.800 -0.017 0.000 0.954 132 D HN 0.174 nan 8.370 nan 0.000 0.455 133 V N 0.828 120.618 119.914 -0.208 0.000 2.527 133 V HA -0.249 3.869 4.120 -0.003 0.000 0.255 133 V C 2.308 178.291 176.094 -0.185 0.000 1.081 133 V CA 2.287 64.346 62.300 -0.402 0.000 1.092 133 V CB -0.776 30.867 31.823 -0.301 0.000 0.673 133 V HN 0.438 nan 8.190 nan 0.000 0.470 134 T N -3.818 110.688 114.554 -0.080 0.000 3.023 134 T HA 0.113 4.461 4.350 -0.003 0.000 0.253 134 T C 0.783 175.438 174.700 -0.074 0.000 1.038 134 T CA -0.199 61.863 62.100 -0.063 0.000 0.962 134 T CB -0.252 68.616 68.868 -0.000 0.000 1.018 134 T HN 0.307 nan 8.240 nan 0.000 0.521 135 N N 3.689 122.337 118.700 -0.087 0.000 2.431 135 N HA 0.155 4.894 4.740 -0.003 0.000 0.265 135 N C -1.696 173.764 175.510 -0.084 0.000 1.184 135 N CA -1.795 51.184 53.050 -0.119 0.000 0.943 135 N CB 1.717 40.129 38.487 -0.125 0.000 1.080 135 N HN 0.135 nan 8.380 nan 0.000 0.477 136 P HA 0.009 nan 4.420 nan 0.000 0.241 136 P C 0.684 177.973 177.300 -0.018 0.000 1.191 136 P CA 0.327 63.394 63.100 -0.055 0.000 0.771 136 P CB 0.186 31.845 31.700 -0.068 0.000 0.929 137 A N 0.979 123.784 122.820 -0.025 0.000 2.070 137 A HA -0.034 4.284 4.320 -0.003 0.000 0.220 137 A C 2.384 180.033 177.584 0.108 0.000 1.159 137 A CA 1.592 53.643 52.037 0.024 0.000 0.656 137 A CB -1.325 17.672 19.000 -0.007 0.000 0.800 137 A HN 0.238 nan 8.150 nan 0.000 0.453 138 A N 0.693 123.554 122.820 0.069 0.000 1.978 138 A HA -0.187 4.132 4.320 -0.003 0.000 0.220 138 A C 1.996 179.610 177.584 0.050 0.000 1.170 138 A CA 1.966 54.046 52.037 0.070 0.000 0.636 138 A CB -0.354 18.651 19.000 0.008 0.000 0.810 138 A HN 0.756 nan 8.150 nan 0.000 0.448 139 K N -3.008 117.436 120.400 0.074 0.000 2.380 139 K HA 0.214 4.532 4.320 -0.003 0.000 0.198 139 K C 1.204 177.933 176.600 0.215 0.000 1.070 139 K CA 0.816 57.151 56.287 0.080 0.000 1.040 139 K CB 0.154 32.659 32.500 0.008 0.000 0.903 139 K HN 0.149 nan 8.250 nan 0.000 0.549 140 T N 0.855 115.514 114.554 0.175 0.000 2.898 140 T HA -0.048 4.300 4.350 -0.003 0.000 0.241 140 T C -0.081 174.661 174.700 0.070 0.000 1.024 140 T CA 0.792 62.956 62.100 0.107 0.000 1.174 140 T CB -0.194 68.698 68.868 0.039 0.000 0.873 140 T HN 0.212 nan 8.240 nan 0.000 0.422 141 D N 2.451 122.873 120.400 0.037 0.000 2.339 141 D HA 0.227 4.866 4.640 -0.003 0.000 0.241 141 D C -1.971 174.112 176.300 -0.361 0.000 1.183 141 D CA -2.514 51.428 54.000 -0.097 0.000 0.859 141 D CB 1.560 42.333 40.800 -0.044 0.000 1.067 141 D HN 0.009 nan 8.370 nan 0.000 0.484 142 P HA -0.085 nan 4.420 nan 0.000 0.223 142 P C 1.180 178.183 177.300 -0.494 0.000 1.151 142 P CA 0.653 63.072 63.100 -1.136 0.000 0.787 142 P CB 0.138 31.395 31.700 -0.739 0.000 0.788 143 S N -1.134 114.413 115.700 -0.256 0.000 2.453 143 S HA -0.039 4.429 4.470 -0.003 0.000 0.231 143 S C 1.150 175.715 174.600 -0.059 0.000 1.005 143 S CA 0.217 58.344 58.200 -0.122 0.000 0.949 143 S CB -1.320 61.830 63.200 -0.083 0.000 0.774 143 S HN 0.226 nan 8.310 nan 0.000 0.510 144 S N 2.457 118.134 115.700 -0.039 0.000 2.593 144 S HA 0.334 4.802 4.470 -0.003 0.000 0.269 144 S C -1.274 173.365 174.600 0.064 0.000 1.334 144 S CA -0.962 57.251 58.200 0.022 0.000 1.015 144 S CB 0.529 63.754 63.200 0.042 0.000 0.912 144 S HN 0.259 nan 8.310 nan 0.000 0.541 145 P HA 0.042 nan 4.420 nan 0.000 0.225 145 P C 1.225 178.578 177.300 0.089 0.000 1.156 145 P CA 0.622 63.762 63.100 0.067 0.000 0.787 145 P CB 0.016 31.743 31.700 0.045 0.000 0.802 146 I N -1.721 118.903 120.570 0.089 0.000 3.564 146 I HA -0.017 4.152 4.170 -0.003 0.000 0.294 146 I C 0.545 176.725 176.117 0.105 0.000 1.289 146 I CA -0.456 60.893 61.300 0.081 0.000 1.325 146 I CB -0.202 37.828 38.000 0.050 0.000 1.039 146 I HN -0.203 nan 8.210 nan 0.000 0.474 147 Y N 1.423 121.728 120.300 0.008 0.000 2.632 147 Y HA 0.297 4.845 4.550 -0.003 0.000 0.329 147 Y C 1.251 177.158 175.900 0.012 0.000 1.174 147 Y CA 0.626 58.730 58.100 0.006 0.000 1.469 147 Y CB 0.405 38.867 38.460 0.003 0.000 1.242 147 Y HN 0.286 nan 8.280 nan 0.000 0.540 148 G N 4.568 113.006 108.800 -0.602 0.000 2.217 148 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.246 148 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.246 148 G C 0.384 175.167 174.900 -0.194 0.000 0.990 148 G CA 0.062 44.871 45.100 -0.484 0.000 0.627 148 G HN 0.744 nan 8.290 nan 0.000 0.522 149 M N 2.476 122.018 119.600 -0.096 0.000 2.246 149 M HA 0.406 4.884 4.480 -0.003 0.000 0.350 149 M C -1.944 174.360 176.300 0.007 0.000 1.406 149 M CA -1.306 53.987 55.300 -0.011 0.000 1.089 149 M CB 0.537 33.160 32.600 0.038 0.000 1.782 149 M HN 0.009 nan 8.290 nan 0.000 0.457 150 P HA 0.255 nan 4.420 nan 0.000 0.271 150 P C -1.166 176.252 177.300 0.197 0.000 1.218 150 P CA -0.118 63.004 63.100 0.037 0.000 0.780 150 P CB 0.342 32.028 31.700 -0.024 0.000 0.901 151 I N -1.665 118.994 120.570 0.148 0.000 3.042 151 I HA 0.499 4.667 4.170 -0.003 0.000 0.310 151 I C -0.907 175.292 176.117 0.136 0.000 1.117 151 I CA -1.528 59.895 61.300 0.206 0.000 1.003 151 I CB 1.459 39.489 38.000 0.050 0.000 1.228 151 I HN 0.004 nan 8.210 nan 0.000 0.443 152 L N 2.097 123.407 121.223 0.145 0.000 2.367 152 L HA 0.260 4.598 4.340 -0.003 0.000 0.275 152 L C -0.564 176.153 176.870 -0.255 0.000 1.129 152 L CA -0.095 54.761 54.840 0.027 0.000 0.839 152 L CB 0.212 42.326 42.059 0.091 0.000 1.133 152 L HN 0.570 nan 8.230 nan 0.000 0.453 153 D N 2.213 122.406 120.400 -0.345 0.000 2.801 153 D HA 0.036 4.674 4.640 -0.003 0.000 0.232 153 D C 1.393 177.185 176.300 -0.847 0.000 1.128 153 D CA -0.019 53.746 54.000 -0.392 0.000 1.003 153 D CB 0.486 41.212 40.800 -0.123 0.000 1.110 153 D HN 0.395 nan 8.370 nan 0.000 0.477 154 V N -0.492 118.870 119.914 -0.920 0.000 2.515 154 V HA -0.224 3.894 4.120 -0.003 0.000 0.250 154 V C 1.981 177.839 176.094 -0.393 0.000 1.058 154 V CA 1.344 63.103 62.300 -0.902 0.000 1.064 154 V CB -0.578 30.895 31.823 -0.583 0.000 0.675 154 V HN 0.408 nan 8.190 nan 0.000 0.461 155 E N 1.447 121.485 120.200 -0.269 0.000 2.171 155 E HA -0.311 4.037 4.350 -0.003 0.000 0.197 155 E C 2.001 178.551 176.600 -0.084 0.000 0.997 155 E CA 1.785 58.102 56.400 -0.138 0.000 0.810 155 E CB -0.544 29.092 29.700 -0.107 0.000 0.738 155 E HN 0.661 nan 8.360 nan 0.000 0.467 156 K N 0.833 121.185 120.400 -0.080 0.000 2.362 156 K HA 0.082 4.400 4.320 -0.003 0.000 0.200 156 K C 0.983 177.609 176.600 0.044 0.000 1.046 156 K CA 0.471 56.757 56.287 -0.002 0.000 0.952 156 K CB 0.004 32.524 32.500 0.033 0.000 0.753 156 K HN 0.179 nan 8.250 nan 0.000 0.466 157 A N 0.609 123.464 122.820 0.059 0.000 2.366 157 A HA 0.307 4.626 4.320 -0.003 0.000 0.249 157 A C 1.488 179.091 177.584 0.031 0.000 1.084 157 A CA 0.283 52.369 52.037 0.083 0.000 0.794 157 A CB 0.314 19.394 19.000 0.134 0.000 1.034 157 A HN 0.287 nan 8.150 nan 0.000 0.491 158 G N -0.064 108.754 108.800 0.030 0.000 2.446 158 G HA2 0.130 4.088 3.960 -0.003 0.000 0.217 158 G HA3 0.130 4.088 3.960 -0.003 0.000 0.217 158 G C 0.829 175.737 174.900 0.013 0.000 1.168 158 G CA 1.694 46.805 45.100 0.019 0.000 0.771 158 G HN 1.495 nan 8.290 nan 0.000 0.551 159 T N -2.984 111.576 114.554 0.011 0.000 2.900 159 T HA 0.591 4.939 4.350 -0.003 0.000 0.295 159 T C -1.276 173.410 174.700 -0.023 0.000 1.044 159 T CA -0.802 61.298 62.100 0.001 0.000 0.995 159 T CB 2.534 71.406 68.868 0.007 0.000 1.072 159 T HN 0.135 nan 8.240 nan 0.000 0.473 160 V N 3.557 123.440 119.914 -0.052 0.000 2.326 160 V HA 0.420 4.539 4.120 -0.003 0.000 0.281 160 V C -0.810 175.187 176.094 -0.162 0.000 1.015 160 V CA -0.795 61.412 62.300 -0.156 0.000 0.823 160 V CB 0.877 32.568 31.823 -0.219 0.000 1.009 160 V HN 0.778 nan 8.190 nan 0.000 0.436 161 L N 6.033 127.159 121.223 -0.163 0.000 2.282 161 L HA 0.486 4.824 4.340 -0.003 0.000 0.287 161 L C -0.301 176.395 176.870 -0.290 0.000 1.075 161 L CA 0.158 54.929 54.840 -0.115 0.000 0.839 161 L CB 0.078 42.173 42.059 0.059 0.000 1.219 161 L HN 0.370 nan 8.230 nan 0.000 0.434 162 F N 4.165 124.035 119.950 -0.134 0.000 2.410 162 F HA 0.411 4.936 4.527 -0.003 0.000 0.348 162 F C 0.630 176.288 175.800 -0.237 0.000 1.106 162 F CA -0.144 57.755 58.000 -0.169 0.000 1.163 162 F CB 0.701 39.649 39.000 -0.087 0.000 1.129 162 F HN 0.233 nan 8.300 nan 0.000 0.516 163 I N 4.224 124.736 120.570 -0.096 0.000 2.377 163 I HA 0.453 4.621 4.170 -0.003 0.000 0.293 163 I C -0.456 175.637 176.117 -0.041 0.000 0.987 163 I CA -0.658 60.578 61.300 -0.106 0.000 1.185 163 I CB 1.739 39.640 38.000 -0.166 0.000 1.341 163 I HN 0.538 nan 8.210 nan 0.000 0.455 164 K N 5.338 125.714 120.400 -0.039 0.000 2.622 164 K HA 0.305 4.624 4.320 -0.003 0.000 0.263 164 K C -0.226 176.405 176.600 0.051 0.000 0.947 164 K CA -0.660 55.618 56.287 -0.015 0.000 0.885 164 K CB 1.429 33.885 32.500 -0.074 0.000 1.362 164 K HN 0.511 nan 8.250 nan 0.000 0.413 165 R N 0.409 120.950 120.500 0.067 0.000 2.075 165 R HA -0.034 4.304 4.340 -0.003 0.000 0.232 165 R C 0.944 177.349 176.300 0.175 0.000 1.126 165 R CA 1.832 57.994 56.100 0.103 0.000 0.963 165 R CB -0.035 30.288 30.300 0.040 0.000 0.858 165 R HN 0.711 nan 8.270 nan 0.000 0.435 166 S N -1.804 113.974 115.700 0.129 0.000 2.903 166 S HA 0.293 4.762 4.470 -0.003 0.000 0.314 166 S C 0.313 174.958 174.600 0.075 0.000 1.177 166 S CA -0.901 57.303 58.200 0.007 0.000 0.859 166 S CB 1.121 64.273 63.200 -0.079 0.000 1.265 166 S HN -0.148 nan 8.310 nan 0.000 0.584 167 M N 1.258 120.831 119.600 -0.044 0.000 2.505 167 M HA 0.390 4.868 4.480 -0.003 0.000 0.230 167 M C 0.860 177.141 176.300 -0.031 0.000 1.153 167 M CA -0.141 55.126 55.300 -0.055 0.000 0.997 167 M CB -1.097 31.490 32.600 -0.021 0.000 1.606 167 M HN 0.818 nan 8.290 nan 0.000 0.481 168 A N 1.160 123.970 122.820 -0.017 0.000 2.429 168 A HA 0.344 4.662 4.320 -0.003 0.000 0.242 168 A C 0.894 178.518 177.584 0.067 0.000 1.088 168 A CA -0.150 51.901 52.037 0.023 0.000 0.784 168 A CB 0.173 19.183 19.000 0.017 0.000 1.038 168 A HN 0.524 nan 8.150 nan 0.000 0.501 169 S N 0.409 116.159 115.700 0.083 0.000 2.634 169 S HA 0.576 5.044 4.470 -0.003 0.000 0.261 169 S C 0.811 175.475 174.600 0.107 0.000 1.271 169 S CA -0.292 57.974 58.200 0.110 0.000 0.985 169 S CB 0.642 63.886 63.200 0.072 0.000 0.968 169 S HN 1.325 nan 8.310 nan 0.000 0.568 170 G N -0.733 108.137 108.800 0.116 0.000 2.546 170 G HA2 0.275 4.233 3.960 -0.003 0.000 0.239 170 G HA3 0.275 4.233 3.960 -0.003 0.000 0.239 170 G C 0.313 175.288 174.900 0.125 0.000 1.476 170 G CA -0.340 44.840 45.100 0.134 0.000 1.064 170 G HN 0.803 nan 8.290 nan 0.000 0.561 171 Y N 0.700 121.009 120.300 0.014 0.000 2.181 171 Y HA -0.046 4.502 4.550 -0.003 0.000 0.288 171 Y C 2.856 178.753 175.900 -0.006 0.000 1.146 171 Y CA 2.293 60.384 58.100 -0.015 0.000 1.164 171 Y CB -0.252 38.174 38.460 -0.057 0.000 0.982 171 Y HN 0.295 nan 8.280 nan 0.000 0.515 172 A N -0.425 122.467 122.820 0.120 0.000 2.121 172 A HA 0.160 4.478 4.320 -0.003 0.000 0.218 172 A C 2.000 179.571 177.584 -0.022 0.000 1.154 172 A CA 1.224 53.288 52.037 0.044 0.000 0.679 172 A CB -1.396 17.654 19.000 0.085 0.000 0.795 172 A HN 1.019 nan 8.150 nan 0.000 0.458 173 G N -1.516 107.274 108.800 -0.016 0.000 2.143 173 G HA2 -0.122 3.837 3.960 -0.003 0.000 0.249 173 G HA3 -0.122 3.837 3.960 -0.003 0.000 0.249 173 G C 0.378 175.285 174.900 0.012 0.000 0.981 173 G CA 0.755 45.846 45.100 -0.015 0.000 0.665 173 G HN 1.813 nan 8.290 nan 0.000 0.528 174 V N -3.235 116.692 119.914 0.023 0.000 2.850 174 V HA 0.858 4.976 4.120 -0.003 0.000 0.315 174 V C 0.425 176.540 176.094 0.036 0.000 1.064 174 V CA -1.515 60.799 62.300 0.022 0.000 0.979 174 V CB 2.001 33.827 31.823 0.006 0.000 1.039 174 V HN 0.170 nan 8.190 nan 0.000 0.452 175 E N 2.475 122.704 120.200 0.047 0.000 2.383 175 E HA 0.190 4.538 4.350 -0.003 0.000 0.264 175 E C -0.700 175.813 176.600 -0.144 0.000 1.050 175 E CA -0.046 56.395 56.400 0.068 0.000 0.896 175 E CB 0.883 30.688 29.700 0.175 0.000 0.982 175 E HN 0.752 nan 8.360 nan 0.000 0.424 176 N N 2.095 120.503 118.700 -0.486 0.000 2.437 176 N HA -0.022 4.716 4.740 -0.003 0.000 0.259 176 N C 0.791 175.720 175.510 -0.968 0.000 0.983 176 N CA -0.068 52.432 53.050 -0.918 0.000 0.937 176 N CB 0.839 38.259 38.487 -1.777 0.000 1.122 176 N HN 0.477 nan 8.380 nan 0.000 0.499 177 E N 3.947 123.765 120.200 -0.637 0.000 2.268 177 E HA -0.112 4.236 4.350 -0.003 0.000 0.195 177 E C 0.991 177.155 176.600 -0.726 0.000 0.995 177 E CA 0.694 56.677 56.400 -0.695 0.000 0.836 177 E CB -0.089 29.445 29.700 -0.277 0.000 0.763 177 E HN 0.577 nan 8.360 nan 0.000 0.491 178 L N 0.065 120.953 121.223 -0.558 0.000 2.131 178 L HA -0.139 4.199 4.340 -0.003 0.000 0.210 178 L C 2.197 178.935 176.870 -0.220 0.000 1.092 178 L CA 0.828 55.495 54.840 -0.289 0.000 0.759 178 L CB -0.551 41.477 42.059 -0.050 0.000 0.903 178 L HN 0.077 nan 8.230 nan 0.000 0.435 179 F N 0.529 120.173 119.950 -0.509 0.000 2.120 179 F HA -0.208 4.317 4.527 -0.003 0.000 0.300 179 F C 1.418 177.118 175.800 -0.166 0.000 1.095 179 F CA 0.631 58.392 58.000 -0.398 0.000 1.249 179 F CB -0.999 37.789 39.000 -0.353 0.000 0.995 179 F HN 0.071 nan 8.300 nan 0.000 0.480 180 F N 0.296 120.345 119.950 0.166 0.000 2.530 180 F HA 0.524 5.049 4.527 -0.003 0.000 0.318 180 F C -0.103 175.739 175.800 0.070 0.000 1.356 180 F CA -1.180 56.884 58.000 0.107 0.000 1.135 180 F CB -0.306 38.751 39.000 0.095 0.000 1.315 180 F HN -0.163 nan 8.300 nan 0.000 0.549 181 R N -0.520 120.040 120.500 0.100 0.000 2.510 181 R HA 0.412 4.751 4.340 -0.003 0.000 0.294 181 R C 0.293 176.636 176.300 0.072 0.000 1.056 181 R CA -0.788 55.360 56.100 0.081 0.000 0.918 181 R CB 0.617 30.930 30.300 0.022 0.000 1.187 181 R HN 0.257 nan 8.270 nan 0.000 0.437 182 N N 2.210 120.955 118.700 0.075 0.000 1.648 182 N HA -0.427 4.311 4.740 -0.003 0.000 0.123 182 N C 0.860 176.399 175.510 0.049 0.000 0.456 182 N CA 2.768 55.853 53.050 0.059 0.000 0.799 182 N CB -0.312 38.204 38.487 0.048 0.000 0.705 182 N HN 0.877 nan 8.380 nan 0.000 1.375 183 N N 0.971 119.695 118.700 0.039 0.000 2.550 183 N HA -0.057 4.682 4.740 -0.003 0.000 0.186 183 N C -0.121 175.410 175.510 0.034 0.000 1.110 183 N CA 0.742 53.809 53.050 0.029 0.000 0.912 183 N CB -0.205 38.291 38.487 0.015 0.000 0.968 183 N HN 0.157 nan 8.380 nan 0.000 0.448 184 T N 1.223 115.814 114.554 0.060 0.000 2.907 184 T HA 0.425 4.773 4.350 -0.003 0.000 0.284 184 T C -0.273 174.478 174.700 0.085 0.000 1.004 184 T CA -0.517 61.642 62.100 0.098 0.000 1.063 184 T CB 1.826 70.807 68.868 0.187 0.000 0.992 184 T HN 0.093 nan 8.240 nan 0.000 0.483 185 M N 3.467 123.115 119.600 0.079 0.000 2.263 185 M HA 0.450 4.929 4.480 -0.003 0.000 0.295 185 M C -1.629 174.673 176.300 0.002 0.000 1.028 185 M CA -0.860 54.455 55.300 0.025 0.000 0.921 185 M CB 1.409 34.005 32.600 -0.006 0.000 1.601 185 M HN 0.355 nan 8.290 nan 0.000 0.440 186 M N 5.726 125.256 119.600 -0.118 0.000 2.088 186 M HA 0.378 4.857 4.480 -0.003 0.000 0.346 186 M C -1.219 174.783 176.300 -0.496 0.000 1.111 186 M CA -0.698 54.387 55.300 -0.357 0.000 1.017 186 M CB 0.702 32.922 32.600 -0.633 0.000 1.568 186 M HN 0.469 nan 8.290 nan 0.000 0.445 187 L N 5.098 126.095 121.223 -0.376 0.000 2.287 187 L HA 0.383 4.721 4.340 -0.003 0.000 0.280 187 L C -0.631 176.102 176.870 -0.228 0.000 1.055 187 L CA -0.100 54.596 54.840 -0.239 0.000 0.863 187 L CB -0.554 41.448 42.059 -0.096 0.000 1.245 187 L HN 0.360 nan 8.230 nan 0.000 0.432 188 F N 2.461 122.394 119.950 -0.027 0.000 2.494 188 F HA 0.571 5.096 4.527 -0.003 0.000 0.351 188 F C 1.192 176.976 175.800 -0.026 0.000 1.205 188 F CA -0.258 57.717 58.000 -0.041 0.000 1.125 188 F CB 0.223 39.196 39.000 -0.045 0.000 1.268 188 F HN 0.506 nan 8.300 nan 0.000 0.593 189 G N 2.159 111.041 108.800 0.136 0.000 2.495 189 G HA2 0.135 4.094 3.960 -0.003 0.000 0.294 189 G HA3 0.135 4.094 3.960 -0.003 0.000 0.294 189 G C -1.992 172.937 174.900 0.047 0.000 1.397 189 G CA -0.975 44.173 45.100 0.081 0.000 0.790 189 G HN 0.244 nan 8.290 nan 0.000 0.486 190 D N 0.238 120.658 120.400 0.034 0.000 2.389 190 D HA 0.382 5.020 4.640 -0.003 0.000 0.247 190 D C 1.553 177.864 176.300 0.019 0.000 1.128 190 D CA 0.414 54.425 54.000 0.019 0.000 0.884 190 D CB 1.801 42.611 40.800 0.017 0.000 1.194 190 D HN 0.458 nan 8.370 nan 0.000 0.441 191 A N 4.925 127.748 122.820 0.005 0.000 1.933 191 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 191 A C 2.060 179.668 177.584 0.039 0.000 1.175 191 A CA 1.383 53.426 52.037 0.010 0.000 0.628 191 A CB -0.218 18.773 19.000 -0.016 0.000 0.814 191 A HN 0.713 nan 8.150 nan 0.000 0.444 192 K N -0.270 120.150 120.400 0.034 0.000 2.062 192 K HA -0.126 4.192 4.320 -0.003 0.000 0.205 192 K C 2.204 178.835 176.600 0.052 0.000 1.051 192 K CA 1.533 57.849 56.287 0.049 0.000 0.941 192 K CB -0.180 32.346 32.500 0.043 0.000 0.719 192 K HN 0.417 nan 8.250 nan 0.000 0.440 193 K N 0.169 120.594 120.400 0.042 0.000 2.002 193 K HA -0.128 4.190 4.320 -0.003 0.000 0.209 193 K C 2.251 178.880 176.600 0.048 0.000 1.048 193 K CA 1.399 57.710 56.287 0.040 0.000 0.930 193 K CB -0.010 32.510 32.500 0.033 0.000 0.714 193 K HN 0.119 nan 8.250 nan 0.000 0.438 194 M N 0.657 120.289 119.600 0.052 0.000 2.065 194 M HA -0.159 4.319 4.480 -0.003 0.000 0.259 194 M C 2.186 178.539 176.300 0.088 0.000 1.069 194 M CA 1.937 57.275 55.300 0.064 0.000 1.110 194 M CB -1.085 31.552 32.600 0.060 0.000 1.328 194 M HN 0.233 nan 8.290 nan 0.000 0.405 195 T N -0.067 114.555 114.554 0.113 0.000 2.746 195 T HA -0.163 4.185 4.350 -0.003 0.000 0.267 195 T C 1.704 176.451 174.700 0.078 0.000 1.039 195 T CA 1.463 63.645 62.100 0.138 0.000 1.142 195 T CB -0.304 68.665 68.868 0.169 0.000 0.866 195 T HN 0.454 nan 8.240 nan 0.000 0.444 196 E N 1.074 121.314 120.200 0.066 0.000 2.085 196 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 196 E C 2.519 179.142 176.600 0.038 0.000 0.994 196 E CA 1.128 57.556 56.400 0.048 0.000 0.801 196 E CB -0.149 29.578 29.700 0.045 0.000 0.743 196 E HN 0.571 nan 8.360 nan 0.000 0.453 197 Q N -0.018 119.807 119.800 0.041 0.000 2.167 197 Q HA -0.148 4.190 4.340 -0.003 0.000 0.202 197 Q C 2.118 178.136 176.000 0.029 0.000 0.970 197 Q CA 0.821 56.645 55.803 0.035 0.000 0.855 197 Q CB -0.002 28.759 28.738 0.037 0.000 0.911 197 Q HN 0.235 nan 8.270 nan 0.000 0.438 198 I N -0.461 120.128 120.570 0.032 0.000 2.315 198 I HA -0.228 3.941 4.170 -0.003 0.000 0.248 198 I C 1.984 178.095 176.117 -0.009 0.000 1.117 198 I CA 0.920 62.225 61.300 0.009 0.000 1.404 198 I CB -0.161 37.848 38.000 0.016 0.000 1.071 198 I HN -0.006 nan 8.210 nan 0.000 0.419 199 V N 0.343 120.256 119.914 -0.002 0.000 2.720 199 V HA -0.247 3.871 4.120 -0.003 0.000 0.256 199 V C 2.444 178.542 176.094 0.006 0.000 1.082 199 V CA 1.267 63.564 62.300 -0.005 0.000 1.101 199 V CB -0.702 31.124 31.823 0.005 0.000 0.693 199 V HN 0.450 nan 8.190 nan 0.000 0.479 200 Q N 0.433 120.242 119.800 0.015 0.000 2.002 200 Q HA -0.163 4.175 4.340 -0.003 0.000 0.204 200 Q C 2.465 178.479 176.000 0.024 0.000 0.988 200 Q CA 2.089 57.904 55.803 0.020 0.000 0.843 200 Q CB -0.772 27.981 28.738 0.025 0.000 0.908 200 Q HN 0.628 nan 8.270 nan 0.000 0.420 201 A N 0.369 123.208 122.820 0.031 0.000 2.121 201 A HA -0.044 4.274 4.320 -0.003 0.000 0.218 201 A C 1.378 178.990 177.584 0.047 0.000 1.154 201 A CA 0.513 52.580 52.037 0.050 0.000 0.679 201 A CB -0.277 18.768 19.000 0.074 0.000 0.795 201 A HN 0.258 nan 8.150 nan 0.000 0.458 202 M N 0.000 119.614 119.600 0.024 0.000 2.572 202 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 202 M CA 0.000 55.309 55.300 0.015 0.000 0.988 202 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411