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 2wma_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.632 174.600 0.053 0.000 1.055 0 S CA 0.000 58.216 58.200 0.027 0.000 1.107 0 S CB 0.000 63.224 63.200 0.041 0.000 0.593 1 M N 1.538 121.141 119.600 0.005 0.000 2.414 1 M HA 0.402 4.880 4.480 -0.005 0.000 0.251 1 M C 1.805 178.110 176.300 0.010 0.000 1.116 1 M CA 1.122 56.418 55.300 -0.008 0.000 1.056 1 M CB -0.066 32.409 32.600 -0.208 0.000 1.388 1 M HN 0.504 nan 8.290 nan 0.000 0.487 2 E N 2.378 122.565 120.200 -0.022 0.000 2.070 2 E HA -0.211 4.137 4.350 -0.005 0.000 0.197 2 E C 1.229 177.790 176.600 -0.065 0.000 1.004 2 E CA 2.070 58.446 56.400 -0.040 0.000 0.805 2 E CB -0.372 29.303 29.700 -0.041 0.000 0.744 2 E HN 0.525 nan 8.360 nan 0.000 0.451 3 N N -0.099 118.528 118.700 -0.121 0.000 2.501 3 N HA -0.068 4.669 4.740 -0.005 0.000 0.195 3 N C -0.681 174.592 175.510 -0.394 0.000 1.213 3 N CA 0.179 53.085 53.050 -0.239 0.000 0.864 3 N CB -0.303 38.009 38.487 -0.292 0.000 0.999 3 N HN 0.055 nan 8.380 nan 0.000 0.454 4 F N 0.768 120.660 119.950 -0.096 0.000 2.443 4 F HA 0.365 4.890 4.527 -0.003 0.000 0.335 4 F C 0.352 176.086 175.800 -0.109 0.000 1.104 4 F CA -0.993 56.946 58.000 -0.103 0.000 1.013 4 F CB 1.873 40.793 39.000 -0.133 0.000 1.136 4 F HN -0.090 nan 8.300 nan 0.000 0.470 5 Q N 3.681 123.549 119.800 0.112 0.000 2.325 5 Q HA 0.350 4.688 4.340 -0.005 0.000 0.270 5 Q C -1.305 174.700 176.000 0.008 0.000 1.020 5 Q CA -0.721 55.096 55.803 0.022 0.000 0.785 5 Q CB 1.315 30.050 28.738 -0.005 0.000 1.259 5 Q HN 0.512 nan 8.270 nan 0.000 0.452 6 K N 2.737 123.102 120.400 -0.059 0.000 2.368 6 K HA 0.156 4.473 4.320 -0.005 0.000 0.282 6 K C 0.223 176.816 176.600 -0.011 0.000 1.035 6 K CA -0.137 56.101 56.287 -0.083 0.000 0.973 6 K CB 1.081 33.416 32.500 -0.274 0.000 0.957 6 K HN 0.535 nan 8.250 nan 0.000 0.474 7 V N 2.482 122.410 119.914 0.024 0.000 2.492 7 V HA -0.058 4.059 4.120 -0.005 0.000 0.241 7 V C 0.305 176.438 176.094 0.066 0.000 1.041 7 V CA 1.068 63.379 62.300 0.018 0.000 1.057 7 V CB -0.319 31.483 31.823 -0.034 0.000 0.711 7 V HN 0.976 nan 8.190 nan 0.000 0.468 8 E N -0.808 119.470 120.200 0.131 0.000 2.403 8 E HA 0.388 4.735 4.350 -0.005 0.000 0.280 8 E C -1.822 174.881 176.600 0.173 0.000 1.101 8 E CA -1.069 55.417 56.400 0.144 0.000 0.856 8 E CB 1.076 30.812 29.700 0.060 0.000 1.303 8 E HN 0.093 nan 8.360 nan 0.000 0.441 9 K N 1.049 121.467 120.400 0.030 0.000 2.205 9 K HA 0.488 4.805 4.320 -0.005 0.000 0.279 9 K C -0.186 176.360 176.600 -0.090 0.000 1.027 9 K CA -0.179 55.983 56.287 -0.207 0.000 0.932 9 K CB 1.077 33.392 32.500 -0.309 0.000 1.032 9 K HN 0.605 nan 8.250 nan 0.000 0.466 10 I N 0.806 121.327 120.570 -0.082 0.000 3.621 10 I HA 0.323 4.491 4.170 -0.005 0.000 0.325 10 I C -0.446 175.649 176.117 -0.037 0.000 1.554 10 I CA 0.147 61.440 61.300 -0.013 0.000 1.053 10 I CB 0.344 38.396 38.000 0.088 0.000 1.302 10 I HN 0.846 nan 8.210 nan 0.000 0.518 11 G N 0.510 109.261 108.800 -0.082 0.000 2.356 11 G HA2 0.143 4.100 3.960 -0.005 0.000 0.300 11 G HA3 0.143 4.100 3.960 -0.005 0.000 0.300 11 G C -1.880 172.967 174.900 -0.089 0.000 1.331 11 G CA -0.729 44.326 45.100 -0.074 0.000 0.905 11 G HN -0.015 nan 8.290 nan 0.000 0.587 12 E N -0.907 119.250 120.200 -0.071 0.000 2.317 12 E HA 0.635 4.982 4.350 -0.005 0.000 0.270 12 E C -0.031 176.541 176.600 -0.047 0.000 0.885 12 E CA -0.322 56.039 56.400 -0.064 0.000 0.760 12 E CB 1.915 31.575 29.700 -0.066 0.000 1.227 12 E HN 1.076 nan 8.360 nan 0.000 0.434 13 G N 0.658 109.441 108.800 -0.029 0.000 4.552 13 G HA2 0.168 4.126 3.960 -0.005 0.000 0.281 13 G HA3 0.168 4.126 3.960 -0.005 0.000 0.281 13 G C 0.590 175.500 174.900 0.017 0.000 1.037 13 G CA 0.319 45.417 45.100 -0.003 0.000 0.806 13 G HN 0.580 nan 8.290 nan 0.000 0.495 14 T N -0.676 113.855 114.554 -0.038 0.000 11.377 14 T HA -0.415 3.932 4.350 -0.005 0.000 0.415 14 T C 1.432 176.006 174.700 -0.210 0.000 1.474 14 T CA 2.224 64.254 62.100 -0.117 0.000 2.441 14 T CB -1.264 67.532 68.868 -0.120 0.000 2.870 14 T HN 0.465 nan 8.240 nan 0.000 0.977 15 Y N 2.461 122.746 120.300 -0.025 0.000 2.458 15 Y HA 0.487 5.034 4.550 -0.005 0.000 0.256 15 Y C 1.547 177.428 175.900 -0.032 0.000 1.159 15 Y CA 0.525 58.610 58.100 -0.025 0.000 1.261 15 Y CB 1.336 39.785 38.460 -0.019 0.000 1.119 15 Y HN 0.731 nan 8.280 nan 0.000 0.524 16 G N -0.793 108.051 108.800 0.074 0.000 2.338 16 G HA2 0.299 4.256 3.960 -0.005 0.000 0.295 16 G HA3 0.299 4.256 3.960 -0.005 0.000 0.295 16 G C -2.100 172.801 174.900 0.001 0.000 1.461 16 G CA -0.798 44.320 45.100 0.030 0.000 0.817 16 G HN -0.154 nan 8.290 nan 0.000 0.556 17 V N 0.203 120.107 119.914 -0.017 0.000 2.546 17 V HA 0.632 4.749 4.120 -0.005 0.000 0.284 17 V C -0.014 176.030 176.094 -0.083 0.000 1.050 17 V CA -0.419 61.828 62.300 -0.088 0.000 0.981 17 V CB 1.275 33.000 31.823 -0.164 0.000 0.990 17 V HN 0.729 nan 8.190 nan 0.000 0.474 18 V N 8.168 128.014 119.914 -0.113 0.000 2.383 18 V HA 0.381 4.498 4.120 -0.005 0.000 0.275 18 V C -0.565 175.482 176.094 -0.079 0.000 1.036 18 V CA -0.344 61.937 62.300 -0.032 0.000 0.889 18 V CB 0.873 32.691 31.823 -0.009 0.000 0.985 18 V HN 0.836 nan 8.190 nan 0.000 0.459 19 Y N 3.553 123.895 120.300 0.070 0.000 2.360 19 Y HA 0.426 4.974 4.550 -0.004 0.000 0.337 19 Y C 0.505 176.442 175.900 0.061 0.000 1.039 19 Y CA -0.453 57.682 58.100 0.059 0.000 1.109 19 Y CB 1.708 40.203 38.460 0.058 0.000 1.201 19 Y HN 0.465 nan 8.280 nan 0.000 0.458 20 K N 2.703 123.247 120.400 0.241 0.000 2.172 20 K HA 0.806 5.123 4.320 -0.005 0.000 0.276 20 K C -1.173 175.465 176.600 0.063 0.000 1.013 20 K CA -0.210 56.126 56.287 0.082 0.000 0.913 20 K CB 0.768 33.223 32.500 -0.075 0.000 1.055 20 K HN 0.807 nan 8.250 nan 0.000 0.461 21 A N 3.287 126.110 122.820 0.004 0.000 2.581 21 A HA 0.597 4.915 4.320 -0.005 0.000 0.290 21 A C -1.685 175.935 177.584 0.061 0.000 1.119 21 A CA -1.028 51.028 52.037 0.032 0.000 0.670 21 A CB 1.257 20.280 19.000 0.038 0.000 1.280 21 A HN 0.893 nan 8.150 nan 0.000 0.425 22 R N 0.829 121.399 120.500 0.116 0.000 2.725 22 R HA 0.544 4.882 4.340 -0.005 0.000 0.277 22 R C -1.305 175.067 176.300 0.120 0.000 0.987 22 R CA -0.810 55.355 56.100 0.109 0.000 0.901 22 R CB 1.389 31.698 30.300 0.016 0.000 1.207 22 R HN 0.544 nan 8.270 nan 0.000 0.463 23 N N 2.460 121.188 118.700 0.046 0.000 2.416 23 N HA 0.020 4.757 4.740 -0.005 0.000 0.265 23 N C 0.159 175.572 175.510 -0.161 0.000 1.195 23 N CA 0.157 53.079 53.050 -0.213 0.000 0.943 23 N CB 1.071 39.441 38.487 -0.195 0.000 1.115 23 N HN 0.652 nan 8.380 nan 0.000 0.481 24 K N 2.881 123.165 120.400 -0.193 0.000 2.044 24 K HA -0.140 4.177 4.320 -0.005 0.000 0.210 24 K C 1.514 178.046 176.600 -0.113 0.000 1.049 24 K CA 1.349 57.561 56.287 -0.125 0.000 0.927 24 K CB 0.101 32.527 32.500 -0.123 0.000 0.713 24 K HN 0.502 nan 8.250 nan 0.000 0.443 25 L N 0.291 121.426 121.223 -0.146 0.000 2.209 25 L HA -0.058 4.279 4.340 -0.005 0.000 0.207 25 L C 2.536 179.353 176.870 -0.088 0.000 1.094 25 L CA 1.151 55.925 54.840 -0.110 0.000 0.790 25 L CB -0.359 41.628 42.059 -0.121 0.000 0.932 25 L HN 0.340 nan 8.230 nan 0.000 0.447 26 T N -4.468 110.026 114.554 -0.099 0.000 3.037 26 T HA 0.229 4.577 4.350 -0.005 0.000 0.251 26 T C 1.625 176.303 174.700 -0.037 0.000 1.079 26 T CA 0.576 62.639 62.100 -0.061 0.000 1.067 26 T CB 0.689 69.523 68.868 -0.057 0.000 0.948 26 T HN 0.396 nan 8.240 nan 0.000 0.496 27 G N 1.513 110.287 108.800 -0.043 0.000 2.284 27 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.261 27 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.261 27 G C -0.036 174.866 174.900 0.004 0.000 0.997 27 G CA 0.470 45.558 45.100 -0.020 0.000 0.621 27 G HN 0.903 nan 8.290 nan 0.000 0.534 28 E N 0.524 120.734 120.200 0.016 0.000 2.452 28 E HA 0.311 4.658 4.350 -0.005 0.000 0.261 28 E C 0.060 176.713 176.600 0.088 0.000 0.987 28 E CA -0.145 56.291 56.400 0.059 0.000 0.926 28 E CB 0.504 30.249 29.700 0.074 0.000 0.934 28 E HN 0.170 nan 8.360 nan 0.000 0.452 29 V N 5.955 125.929 119.914 0.100 0.000 2.407 29 V HA 0.295 4.412 4.120 -0.005 0.000 0.278 29 V C 0.004 176.208 176.094 0.183 0.000 1.037 29 V CA -0.343 62.004 62.300 0.078 0.000 0.900 29 V CB 1.126 32.935 31.823 -0.022 0.000 0.983 29 V HN 0.547 nan 8.190 nan 0.000 0.459 30 V N 2.621 122.637 119.914 0.170 0.000 3.040 30 V HA 1.007 5.124 4.120 -0.005 0.000 0.312 30 V C -0.118 176.114 176.094 0.230 0.000 1.115 30 V CA -1.027 61.415 62.300 0.238 0.000 0.998 30 V CB 1.916 33.852 31.823 0.189 0.000 1.042 30 V HN 0.962 nan 8.190 nan 0.000 0.433 31 A N 3.792 126.803 122.820 0.317 0.000 2.301 31 A HA 0.854 5.171 4.320 -0.005 0.000 0.312 31 A C -0.498 177.231 177.584 0.241 0.000 1.182 31 A CA -0.641 51.576 52.037 0.300 0.000 0.826 31 A CB 0.421 19.609 19.000 0.312 0.000 1.134 31 A HN 0.986 nan 8.150 nan 0.000 0.501 32 L N 2.382 123.725 121.223 0.200 0.000 2.313 32 L HA 0.420 4.757 4.340 -0.005 0.000 0.283 32 L C 0.035 177.062 176.870 0.261 0.000 1.013 32 L CA -0.450 54.501 54.840 0.184 0.000 0.816 32 L CB 1.716 43.832 42.059 0.096 0.000 1.236 32 L HN 0.672 nan 8.230 nan 0.000 0.419 33 K N 3.669 124.233 120.400 0.272 0.000 2.262 33 K HA 0.312 4.630 4.320 -0.005 0.000 0.282 33 K C -0.626 176.043 176.600 0.115 0.000 1.066 33 K CA -0.532 55.878 56.287 0.205 0.000 0.901 33 K CB 1.094 33.747 32.500 0.254 0.000 1.089 33 K HN 0.384 nan 8.250 nan 0.000 0.476 34 K N 3.811 124.250 120.400 0.066 0.000 2.276 34 K HA 0.281 4.598 4.320 -0.005 0.000 0.285 34 K C -0.297 176.233 176.600 -0.118 0.000 1.062 34 K CA -0.173 56.020 56.287 -0.156 0.000 0.918 34 K CB 0.794 33.246 32.500 -0.079 0.000 1.055 34 K HN 0.419 nan 8.250 nan 0.000 0.477 35 I N 4.973 125.425 120.570 -0.197 0.000 2.390 35 I HA 0.159 4.326 4.170 -0.005 0.000 0.283 35 I C 0.289 176.338 176.117 -0.112 0.000 1.016 35 I CA -0.794 60.453 61.300 -0.089 0.000 1.151 35 I CB 1.021 38.975 38.000 -0.077 0.000 1.293 35 I HN 0.467 nan 8.210 nan 0.000 0.458 36 R N 6.947 127.425 120.500 -0.037 0.000 2.389 36 R HA 0.473 4.810 4.340 -0.005 0.000 0.295 36 R C -1.219 175.086 176.300 0.007 0.000 1.075 36 R CA -0.466 55.617 56.100 -0.029 0.000 1.005 36 R CB 0.727 31.024 30.300 -0.004 0.000 0.987 36 R HN 0.516 nan 8.270 nan 0.000 0.452 37 L N 3.411 124.629 121.223 -0.009 0.000 2.264 37 L HA 0.167 4.505 4.340 -0.005 0.000 0.289 37 L C 0.069 176.951 176.870 0.021 0.000 1.044 37 L CA -0.478 54.364 54.840 0.004 0.000 0.807 37 L CB 1.451 43.508 42.059 -0.003 0.000 1.192 37 L HN 0.638 nan 8.230 nan 0.000 0.425 38 D N 3.365 123.786 120.400 0.034 0.000 2.745 38 D HA 0.019 4.656 4.640 -0.005 0.000 0.229 38 D C 0.500 176.815 176.300 0.025 0.000 1.088 38 D CA 0.107 54.128 54.000 0.036 0.000 1.054 38 D CB -0.149 40.681 40.800 0.051 0.000 1.132 38 D HN 0.532 nan 8.370 nan 0.000 0.464 39 T N 0.015 114.581 114.554 0.021 0.000 2.791 39 T HA -0.024 4.323 4.350 -0.005 0.000 0.323 39 T C 1.234 175.944 174.700 0.017 0.000 1.082 39 T CA -0.307 61.804 62.100 0.018 0.000 1.084 39 T CB 0.970 69.849 68.868 0.018 0.000 0.992 39 T HN 0.285 nan 8.240 nan 0.000 0.547 40 E N -1.503 118.706 120.200 0.015 0.000 5.006 40 E HA -0.266 4.081 4.350 -0.005 0.000 0.214 40 E C 1.235 177.844 176.600 0.014 0.000 0.970 40 E CA 2.373 58.782 56.400 0.014 0.000 1.705 40 E CB -2.113 27.595 29.700 0.013 0.000 1.789 40 E HN 0.875 nan 8.360 nan 0.000 0.384 41 T N -2.136 112.428 114.554 0.017 0.000 2.947 41 T HA 0.240 4.587 4.350 -0.005 0.000 0.180 41 T C 1.030 175.743 174.700 0.021 0.000 0.750 41 T CA 0.151 62.263 62.100 0.019 0.000 1.687 41 T CB 0.027 68.909 68.868 0.023 0.000 2.488 41 T HN -0.062 nan 8.240 nan 0.000 0.417 42 E N 0.968 121.185 120.200 0.028 0.000 2.526 42 E HA 0.380 4.727 4.350 -0.005 0.000 0.208 42 E C 1.128 177.741 176.600 0.021 0.000 0.997 42 E CA 0.459 56.875 56.400 0.027 0.000 0.961 42 E CB 0.616 30.339 29.700 0.038 0.000 1.030 42 E HN 0.795 nan 8.360 nan 0.000 0.483 43 G N 0.972 109.783 108.800 0.019 0.000 2.525 43 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.248 43 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.248 43 G C -0.042 174.859 174.900 0.000 0.000 1.238 43 G CA -0.203 44.903 45.100 0.011 0.000 0.926 43 G HN 0.072 nan 8.290 nan 0.000 0.574 44 V N 3.376 123.282 119.914 -0.013 0.000 2.508 44 V HA 0.403 4.521 4.120 -0.005 0.000 0.281 44 V C -1.401 174.643 176.094 -0.083 0.000 1.041 44 V CA -0.470 61.804 62.300 -0.043 0.000 1.016 44 V CB 0.978 32.783 31.823 -0.030 0.000 0.984 44 V HN 0.630 nan 8.190 nan 0.000 0.478 45 P HA 0.094 nan 4.420 nan 0.000 0.264 45 P C 0.951 178.102 177.300 -0.248 0.000 1.193 45 P CA 0.079 62.996 63.100 -0.305 0.000 0.763 45 P CB 0.565 31.787 31.700 -0.796 0.000 0.810 46 S N 1.721 117.319 115.700 -0.170 0.000 2.387 46 S HA -0.235 4.232 4.470 -0.005 0.000 0.230 46 S C 1.785 176.308 174.600 -0.128 0.000 1.035 46 S CA 2.044 60.179 58.200 -0.108 0.000 1.014 46 S CB -1.799 61.370 63.200 -0.052 0.000 0.836 46 S HN 0.672 nan 8.310 nan 0.000 0.466 47 T N 0.824 115.257 114.554 -0.202 0.000 2.788 47 T HA 0.077 4.424 4.350 -0.005 0.000 0.268 47 T C 1.925 176.540 174.700 -0.143 0.000 1.044 47 T CA 1.126 63.133 62.100 -0.155 0.000 1.139 47 T CB -0.705 68.070 68.868 -0.155 0.000 0.867 47 T HN 0.519 nan 8.240 nan 0.000 0.454 48 A N 1.294 123.981 122.820 -0.222 0.000 1.898 48 A HA 0.247 4.564 4.320 -0.005 0.000 0.214 48 A C 2.361 179.895 177.584 -0.084 0.000 1.183 48 A CA 0.903 52.856 52.037 -0.140 0.000 0.622 48 A CB -0.763 18.128 19.000 -0.182 0.000 0.824 48 A HN 0.520 nan 8.150 nan 0.000 0.444 49 I N -0.597 119.920 120.570 -0.088 0.000 2.118 49 I HA -0.336 3.831 4.170 -0.005 0.000 0.241 49 I C 2.809 178.905 176.117 -0.035 0.000 1.070 49 I CA 1.738 63.007 61.300 -0.051 0.000 1.327 49 I CB -0.306 37.666 38.000 -0.047 0.000 1.034 49 I HN 0.291 nan 8.210 nan 0.000 0.405 50 R N 0.278 120.757 120.500 -0.035 0.000 2.082 50 R HA -0.262 4.075 4.340 -0.005 0.000 0.234 50 R C 2.306 178.607 176.300 0.002 0.000 1.136 50 R CA 2.221 58.312 56.100 -0.015 0.000 0.935 50 R CB -0.457 29.837 30.300 -0.011 0.000 0.842 50 R HN 0.436 nan 8.270 nan 0.000 0.430 51 E N 0.847 121.057 120.200 0.017 0.000 2.033 51 E HA -0.246 4.101 4.350 -0.005 0.000 0.199 51 E C 1.933 178.544 176.600 0.019 0.000 1.011 51 E CA 1.949 58.388 56.400 0.066 0.000 0.815 51 E CB -0.207 29.555 29.700 0.104 0.000 0.755 51 E HN 0.311 nan 8.360 nan 0.000 0.451 52 I N 1.449 122.015 120.570 -0.006 0.000 2.151 52 I HA -0.326 3.841 4.170 -0.005 0.000 0.243 52 I C 2.846 178.933 176.117 -0.049 0.000 1.080 52 I CA 1.577 62.850 61.300 -0.044 0.000 1.339 52 I CB -0.647 37.322 38.000 -0.051 0.000 1.039 52 I HN 0.258 nan 8.210 nan 0.000 0.409 53 S N 1.469 117.148 115.700 -0.035 0.000 2.368 53 S HA -0.112 4.356 4.470 -0.005 0.000 0.225 53 S C 2.005 176.578 174.600 -0.045 0.000 1.030 53 S CA 0.990 59.170 58.200 -0.033 0.000 0.999 53 S CB -0.891 62.295 63.200 -0.024 0.000 0.844 53 S HN 0.418 nan 8.310 nan 0.000 0.459 54 L N 0.567 121.760 121.223 -0.051 0.000 2.072 54 L HA 0.086 4.423 4.340 -0.005 0.000 0.205 54 L C 2.715 179.492 176.870 -0.155 0.000 1.079 54 L CA 0.899 55.696 54.840 -0.071 0.000 0.752 54 L CB -0.602 41.441 42.059 -0.026 0.000 0.906 54 L HN 0.287 nan 8.230 nan 0.000 0.436 55 L N 0.010 121.104 121.223 -0.216 0.000 2.046 55 L HA -0.233 4.104 4.340 -0.005 0.000 0.208 55 L C 2.543 179.318 176.870 -0.157 0.000 1.077 55 L CA 1.281 55.952 54.840 -0.281 0.000 0.747 55 L CB -0.358 41.570 42.059 -0.217 0.000 0.896 55 L HN 0.214 nan 8.230 nan 0.000 0.432 56 K N -0.033 120.303 120.400 -0.106 0.000 2.360 56 K HA -0.226 4.091 4.320 -0.005 0.000 0.201 56 K C 1.571 178.146 176.600 -0.041 0.000 1.046 56 K CA 1.162 57.407 56.287 -0.070 0.000 0.940 56 K CB 0.120 32.589 32.500 -0.052 0.000 0.748 56 K HN 0.234 nan 8.250 nan 0.000 0.465 57 E N -0.182 119.993 120.200 -0.041 0.000 2.538 57 E HA 0.109 4.456 4.350 -0.005 0.000 0.207 57 E C -0.939 175.689 176.600 0.047 0.000 1.002 57 E CA -0.111 56.294 56.400 0.008 0.000 0.952 57 E CB 0.495 30.197 29.700 0.002 0.000 1.031 57 E HN 0.120 nan 8.360 nan 0.000 0.476 58 L N 1.826 123.050 121.223 0.002 0.000 2.401 58 L HA 0.464 4.802 4.340 -0.005 0.000 0.263 58 L C -0.669 176.178 176.870 -0.039 0.000 1.004 58 L CA -0.600 54.295 54.840 0.090 0.000 0.881 58 L CB 1.303 43.359 42.059 -0.004 0.000 1.219 58 L HN -0.003 nan 8.230 nan 0.000 0.441 59 N N 2.997 121.671 118.700 -0.043 0.000 2.469 59 N HA 0.352 5.089 4.740 -0.005 0.000 0.253 59 N C -1.313 173.927 175.510 -0.449 0.000 0.970 59 N CA -0.300 52.643 53.050 -0.178 0.000 0.940 59 N CB 1.457 39.894 38.487 -0.083 0.000 1.128 59 N HN 0.539 nan 8.380 nan 0.000 0.503 60 H N 3.030 121.761 119.070 -0.565 0.000 3.038 60 H HA 0.204 4.757 4.556 -0.004 0.000 0.362 60 H C -2.187 172.941 175.328 -0.332 0.000 1.167 60 H CA -1.193 54.469 56.048 -0.643 0.000 1.197 60 H CB 2.712 31.844 29.762 -1.050 0.000 1.840 60 H HN 0.247 nan 8.280 nan 0.000 0.540 61 P HA -0.067 nan 4.420 nan 0.000 0.221 61 P C 0.021 177.323 177.300 0.003 0.000 1.145 61 P CA 1.100 64.106 63.100 -0.155 0.000 0.795 61 P CB 0.325 31.897 31.700 -0.214 0.000 0.775 62 N N -0.694 118.141 118.700 0.224 0.000 2.251 62 N HA 0.234 4.972 4.740 -0.005 0.000 0.217 62 N C 0.033 175.560 175.510 0.029 0.000 1.124 62 N CA -0.164 52.950 53.050 0.108 0.000 0.843 62 N CB 0.160 38.694 38.487 0.078 0.000 1.024 62 N HN 0.168 nan 8.380 nan 0.000 0.501 63 I N 0.566 121.156 120.570 0.033 0.000 2.498 63 I HA 0.174 4.341 4.170 -0.005 0.000 0.290 63 I C -0.082 176.061 176.117 0.044 0.000 1.032 63 I CA -1.094 60.234 61.300 0.047 0.000 1.073 63 I CB 2.337 40.331 38.000 -0.011 0.000 1.251 63 I HN -0.192 nan 8.210 nan 0.000 0.426 64 V N 7.023 126.999 119.914 0.104 0.000 2.681 64 V HA -0.066 4.051 4.120 -0.005 0.000 0.306 64 V C 0.328 176.505 176.094 0.138 0.000 1.077 64 V CA 0.588 62.959 62.300 0.119 0.000 1.224 64 V CB 0.358 32.256 31.823 0.125 0.000 0.879 64 V HN 0.642 nan 8.190 nan 0.000 0.494 65 K N 5.818 126.301 120.400 0.138 0.000 2.262 65 K HA 0.332 4.650 4.320 -0.005 0.000 0.282 65 K C -0.548 176.111 176.600 0.099 0.000 1.066 65 K CA -0.672 55.662 56.287 0.078 0.000 0.901 65 K CB 1.123 33.644 32.500 0.035 0.000 1.089 65 K HN 0.601 nan 8.250 nan 0.000 0.476 66 L N 6.058 127.250 121.223 -0.051 0.000 2.407 66 L HA 0.074 4.411 4.340 -0.005 0.000 0.282 66 L C 0.411 177.157 176.870 -0.207 0.000 1.110 66 L CA 0.550 55.181 54.840 -0.347 0.000 0.863 66 L CB 0.132 41.959 42.059 -0.387 0.000 1.207 66 L HN 0.735 nan 8.230 nan 0.000 0.454 67 L N 2.825 123.940 121.223 -0.180 0.000 2.270 67 L HA 0.276 4.614 4.340 -0.005 0.000 0.210 67 L C 0.123 176.953 176.870 -0.067 0.000 1.104 67 L CA 0.335 55.132 54.840 -0.072 0.000 0.804 67 L CB -0.140 41.920 42.059 0.002 0.000 0.937 67 L HN 0.631 nan 8.230 nan 0.000 0.450 68 D N -1.819 118.508 120.400 -0.121 0.000 2.663 68 D HA 0.368 5.005 4.640 -0.005 0.000 0.233 68 D C -1.463 174.764 176.300 -0.122 0.000 1.240 68 D CA -0.207 53.750 54.000 -0.072 0.000 0.774 68 D CB 2.560 43.365 40.800 0.008 0.000 1.443 68 D HN -0.339 nan 8.370 nan 0.000 0.441 69 V N 2.768 122.642 119.914 -0.067 0.000 2.487 69 V HA 0.569 4.686 4.120 -0.005 0.000 0.298 69 V C -0.031 176.048 176.094 -0.024 0.000 1.028 69 V CA -0.599 61.647 62.300 -0.090 0.000 0.860 69 V CB 1.526 33.293 31.823 -0.094 0.000 0.991 69 V HN 0.453 nan 8.190 nan 0.000 0.427 70 I N 4.174 124.720 120.570 -0.040 0.000 2.389 70 I HA 0.414 4.582 4.170 -0.005 0.000 0.288 70 I C -0.287 175.841 176.117 0.019 0.000 0.999 70 I CA -0.461 60.871 61.300 0.054 0.000 1.129 70 I CB 1.330 39.368 38.000 0.064 0.000 1.288 70 I HN 0.584 nan 8.210 nan 0.000 0.444 71 H N 5.605 124.724 119.070 0.081 0.000 2.787 71 H HA 0.248 4.801 4.556 -0.005 0.000 0.275 71 H C -0.135 175.242 175.328 0.081 0.000 1.183 71 H CA -0.328 55.761 56.048 0.069 0.000 1.290 71 H CB 0.677 30.460 29.762 0.034 0.000 1.438 71 H HN 0.510 nan 8.280 nan 0.000 0.487 72 T N 1.549 116.210 114.554 0.178 0.000 2.788 72 T HA -0.065 4.282 4.350 -0.005 0.000 0.287 72 T C 1.594 176.363 174.700 0.116 0.000 1.007 72 T CA -0.436 61.750 62.100 0.144 0.000 1.005 72 T CB 1.276 70.239 68.868 0.158 0.000 1.012 72 T HN 0.577 nan 8.240 nan 0.000 0.530 73 E N 0.168 120.420 120.200 0.086 0.000 2.427 73 E HA -0.037 4.311 4.350 -0.005 0.000 0.196 73 E C 1.041 177.670 176.600 0.050 0.000 1.028 73 E CA 1.189 57.629 56.400 0.067 0.000 0.864 73 E CB -0.076 29.653 29.700 0.049 0.000 0.813 73 E HN 0.649 nan 8.360 nan 0.000 0.514 74 N N -1.422 117.305 118.700 0.045 0.000 2.557 74 N HA 0.131 4.869 4.740 -0.005 0.000 0.217 74 N C -0.193 175.313 175.510 -0.006 0.000 1.062 74 N CA -0.166 52.898 53.050 0.024 0.000 0.863 74 N CB 0.305 38.809 38.487 0.028 0.000 1.390 74 N HN -0.201 nan 8.380 nan 0.000 0.445 75 K N 0.592 120.986 120.400 -0.010 0.000 2.118 75 K HA 0.537 4.854 4.320 -0.005 0.000 0.254 75 K C -1.493 175.020 176.600 -0.146 0.000 0.961 75 K CA -0.637 55.572 56.287 -0.130 0.000 0.876 75 K CB 1.459 33.870 32.500 -0.149 0.000 1.077 75 K HN -0.033 nan 8.250 nan 0.000 0.440 76 L N 3.171 124.219 121.223 -0.293 0.000 2.406 76 L HA 0.454 4.791 4.340 -0.005 0.000 0.272 76 L C -1.868 174.799 176.870 -0.339 0.000 0.980 76 L CA -0.337 54.356 54.840 -0.244 0.000 0.831 76 L CB 0.899 42.831 42.059 -0.212 0.000 1.253 76 L HN 0.569 nan 8.230 nan 0.000 0.406 77 Y N 5.240 125.466 120.300 -0.123 0.000 2.335 77 Y HA 0.574 5.122 4.550 -0.004 0.000 0.338 77 Y C -0.375 175.438 175.900 -0.144 0.000 0.977 77 Y CA -0.914 57.124 58.100 -0.102 0.000 1.114 77 Y CB 1.563 39.955 38.460 -0.113 0.000 1.182 77 Y HN 0.329 nan 8.280 nan 0.000 0.463 78 L N 4.770 126.007 121.223 0.024 0.000 2.257 78 L HA 0.452 4.789 4.340 -0.005 0.000 0.290 78 L C -0.598 176.185 176.870 -0.146 0.000 1.044 78 L CA -1.014 53.751 54.840 -0.125 0.000 0.810 78 L CB 0.702 42.684 42.059 -0.127 0.000 1.193 78 L HN 0.352 nan 8.230 nan 0.000 0.425 79 V N 4.129 123.897 119.914 -0.243 0.000 2.455 79 V HA 0.289 4.406 4.120 -0.005 0.000 0.273 79 V C -0.075 175.855 176.094 -0.273 0.000 1.045 79 V CA 0.127 62.301 62.300 -0.210 0.000 0.976 79 V CB 0.505 32.210 31.823 -0.198 0.000 0.993 79 V HN 0.402 nan 8.190 nan 0.000 0.475 80 F N 2.492 122.448 119.950 0.010 0.000 2.522 80 F HA 0.424 4.948 4.527 -0.004 0.000 0.324 80 F C 0.739 176.585 175.800 0.076 0.000 1.077 80 F CA -1.023 57.001 58.000 0.040 0.000 0.944 80 F CB 1.564 40.593 39.000 0.049 0.000 1.175 80 F HN 0.625 nan 8.300 nan 0.000 0.468 81 E N 1.767 122.138 120.200 0.286 0.000 2.465 81 E HA -0.027 4.320 4.350 -0.005 0.000 0.260 81 E C -0.970 175.775 176.600 0.241 0.000 0.980 81 E CA -0.242 56.287 56.400 0.216 0.000 0.927 81 E CB 0.502 30.285 29.700 0.140 0.000 0.934 81 E HN 0.464 nan 8.360 nan 0.000 0.459 82 F N 4.244 124.260 119.950 0.110 0.000 2.445 82 F HA 0.314 4.838 4.527 -0.005 0.000 0.359 82 F C -1.104 174.739 175.800 0.073 0.000 1.101 82 F CA -0.538 57.516 58.000 0.090 0.000 1.177 82 F CB 0.394 39.449 39.000 0.092 0.000 1.110 82 F HN 0.415 nan 8.300 nan 0.000 0.522 83 L N 6.379 127.151 121.223 -0.751 0.000 2.334 83 L HA 0.270 4.607 4.340 -0.005 0.000 0.276 83 L C 1.131 177.349 176.870 -1.085 0.000 1.014 83 L CA -0.737 53.694 54.840 -0.682 0.000 0.815 83 L CB 1.388 43.248 42.059 -0.332 0.000 1.268 83 L HN 0.709 nan 8.230 nan 0.000 0.428 84 H N 1.872 120.513 119.070 -0.715 0.000 2.255 84 H HA -0.185 4.368 4.556 -0.005 0.000 0.290 84 H C 0.130 175.312 175.328 -0.244 0.000 1.087 84 H CA 2.394 58.208 56.048 -0.389 0.000 1.213 84 H CB 0.318 29.997 29.762 -0.138 0.000 1.349 84 H HN 0.654 nan 8.280 nan 0.000 0.487 85 Q N -1.390 118.242 119.800 -0.281 0.000 2.738 85 Q HA 0.233 4.570 4.340 -0.005 0.000 0.301 85 Q C -1.378 174.523 176.000 -0.165 0.000 0.901 85 Q CA -0.981 54.675 55.803 -0.244 0.000 0.756 85 Q CB 1.361 29.931 28.738 -0.281 0.000 1.463 85 Q HN 0.138 nan 8.270 nan 0.000 0.432 86 D N 0.860 121.191 120.400 -0.115 0.000 2.400 86 D HA 0.001 4.638 4.640 -0.005 0.000 0.238 86 D C 0.853 177.127 176.300 -0.044 0.000 1.157 86 D CA -0.141 53.805 54.000 -0.090 0.000 0.889 86 D CB 1.280 42.045 40.800 -0.058 0.000 1.199 86 D HN 0.478 nan 8.370 nan 0.000 0.436 87 L N 2.479 123.658 121.223 -0.072 0.000 2.131 87 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 87 L C 2.025 178.961 176.870 0.111 0.000 1.092 87 L CA 1.890 56.734 54.840 0.006 0.000 0.759 87 L CB -0.556 41.460 42.059 -0.072 0.000 0.903 87 L HN 0.240 nan 8.230 nan 0.000 0.435 88 K N 0.088 120.515 120.400 0.045 0.000 2.057 88 K HA -0.147 4.170 4.320 -0.005 0.000 0.207 88 K C 2.052 178.694 176.600 0.071 0.000 1.049 88 K CA 1.592 57.916 56.287 0.063 0.000 0.931 88 K CB -0.136 32.383 32.500 0.032 0.000 0.714 88 K HN 0.316 nan 8.250 nan 0.000 0.440 89 K N -1.071 119.364 120.400 0.059 0.000 2.217 89 K HA -0.072 4.245 4.320 -0.005 0.000 0.202 89 K C 1.963 178.626 176.600 0.104 0.000 1.051 89 K CA 0.852 57.171 56.287 0.053 0.000 0.952 89 K CB -0.177 32.331 32.500 0.014 0.000 0.736 89 K HN 0.111 nan 8.250 nan 0.000 0.453 90 F N 1.805 121.756 119.950 0.001 0.000 2.084 90 F HA -0.132 4.392 4.527 -0.004 0.000 0.296 90 F C 2.154 177.989 175.800 0.059 0.000 1.111 90 F CA 1.369 59.394 58.000 0.041 0.000 1.224 90 F CB -0.235 38.805 39.000 0.066 0.000 0.991 90 F HN -0.138 nan 8.300 nan 0.000 0.471 91 M N 0.291 119.942 119.600 0.085 0.000 2.089 91 M HA -0.307 4.171 4.480 -0.005 0.000 0.257 91 M C 1.834 178.086 176.300 -0.081 0.000 1.071 91 M CA 2.250 57.541 55.300 -0.014 0.000 1.096 91 M CB -0.663 31.989 32.600 0.088 0.000 1.330 91 M HN 0.096 nan 8.290 nan 0.000 0.403 92 D N 0.191 120.576 120.400 -0.026 0.000 2.092 92 D HA -0.122 4.515 4.640 -0.005 0.000 0.193 92 D C 1.995 178.256 176.300 -0.065 0.000 0.994 92 D CA 1.862 55.847 54.000 -0.025 0.000 0.828 92 D CB -0.410 40.393 40.800 0.006 0.000 0.963 92 D HN 0.385 nan 8.370 nan 0.000 0.450 93 A N 0.452 123.221 122.820 -0.085 0.000 1.978 93 A HA -0.139 4.179 4.320 -0.005 0.000 0.220 93 A C 1.815 179.314 177.584 -0.142 0.000 1.170 93 A CA 2.021 54.004 52.037 -0.089 0.000 0.636 93 A CB -0.370 18.596 19.000 -0.058 0.000 0.810 93 A HN 0.296 nan 8.150 nan 0.000 0.448 94 S N -1.390 114.153 115.700 -0.262 0.000 2.506 94 S HA 0.633 5.100 4.470 -0.005 0.000 0.245 94 S C 1.133 175.637 174.600 -0.160 0.000 1.088 94 S CA 0.363 58.416 58.200 -0.245 0.000 1.099 94 S CB 0.268 63.215 63.200 -0.422 0.000 0.805 94 S HN 0.690 nan 8.310 nan 0.000 0.461 95 A N 2.335 125.093 122.820 -0.103 0.000 1.858 95 A HA 0.076 4.393 4.320 -0.005 0.000 0.216 95 A C 2.033 179.588 177.584 -0.049 0.000 1.190 95 A CA 1.352 53.353 52.037 -0.061 0.000 0.617 95 A CB -0.769 18.208 19.000 -0.038 0.000 0.827 95 A HN 0.615 nan 8.150 nan 0.000 0.443 96 L N -0.714 120.484 121.223 -0.043 0.000 2.005 96 L HA -0.140 4.197 4.340 -0.005 0.000 0.207 96 L C 2.781 179.631 176.870 -0.032 0.000 1.072 96 L CA 1.816 56.638 54.840 -0.031 0.000 0.744 96 L CB -1.249 40.797 42.059 -0.022 0.000 0.895 96 L HN 0.385 nan 8.230 nan 0.000 0.433 97 T N -0.568 113.962 114.554 -0.039 0.000 2.833 97 T HA 0.091 4.439 4.350 -0.005 0.000 0.269 97 T C 1.034 175.715 174.700 -0.031 0.000 1.054 97 T CA 0.778 62.859 62.100 -0.031 0.000 1.135 97 T CB -0.515 68.333 68.868 -0.032 0.000 0.869 97 T HN 0.614 nan 8.240 nan 0.000 0.466 98 G N 0.862 109.635 108.800 -0.045 0.000 2.758 98 G HA2 -0.113 3.844 3.960 -0.005 0.000 0.686 98 G HA3 -0.113 3.844 3.960 -0.005 0.000 0.686 98 G C -0.794 174.090 174.900 -0.027 0.000 1.389 98 G CA -0.830 44.251 45.100 -0.031 0.000 0.845 98 G HN 0.485 nan 8.290 nan 0.000 0.572 99 I N 1.876 122.453 120.570 0.013 0.000 2.355 99 I HA 0.290 4.458 4.170 -0.005 0.000 0.288 99 I C -1.945 174.221 176.117 0.081 0.000 0.999 99 I CA -1.998 59.349 61.300 0.078 0.000 1.163 99 I CB 1.996 40.100 38.000 0.174 0.000 1.316 99 I HN 0.217 nan 8.210 nan 0.000 0.454 100 P HA -0.104 nan 4.420 nan 0.000 0.261 100 P C 0.949 178.280 177.300 0.052 0.000 1.165 100 P CA 0.029 63.156 63.100 0.045 0.000 0.759 100 P CB 0.657 32.377 31.700 0.034 0.000 0.772 101 L N 6.721 127.971 121.223 0.046 0.000 2.043 101 L HA -0.118 4.219 4.340 -0.005 0.000 0.212 101 L C -0.942 175.956 176.870 0.047 0.000 1.075 101 L CA 2.618 57.499 54.840 0.069 0.000 0.752 101 L CB -2.004 40.090 42.059 0.058 0.000 0.891 101 L HN 0.306 nan 8.230 nan 0.000 0.432 102 P HA -0.199 nan 4.420 nan 0.000 0.216 102 P C 1.932 179.206 177.300 -0.044 0.000 1.153 102 P CA 1.085 64.158 63.100 -0.044 0.000 0.858 102 P CB -0.094 31.576 31.700 -0.050 0.000 0.789 103 L N -0.573 120.615 121.223 -0.059 0.000 2.017 103 L HA -0.151 4.187 4.340 -0.005 0.000 0.208 103 L C 2.240 179.019 176.870 -0.151 0.000 1.073 103 L CA 1.684 56.407 54.840 -0.195 0.000 0.745 103 L CB -1.360 40.598 42.059 -0.168 0.000 0.894 103 L HN -0.124 nan 8.230 nan 0.000 0.432 104 I N -0.524 120.095 120.570 0.081 0.000 2.118 104 I HA -0.396 3.771 4.170 -0.005 0.000 0.241 104 I C 2.554 178.884 176.117 0.354 0.000 1.070 104 I CA 1.821 63.285 61.300 0.274 0.000 1.327 104 I CB -0.482 37.706 38.000 0.314 0.000 1.034 104 I HN 0.251 nan 8.210 nan 0.000 0.405 105 K N 0.598 121.165 120.400 0.278 0.000 2.044 105 K HA -0.238 4.079 4.320 -0.005 0.000 0.210 105 K C 2.392 179.204 176.600 0.352 0.000 1.049 105 K CA 2.012 58.454 56.287 0.258 0.000 0.927 105 K CB -0.255 32.150 32.500 -0.158 0.000 0.713 105 K HN 0.208 nan 8.250 nan 0.000 0.443 106 S N -0.750 115.052 115.700 0.171 0.000 2.351 106 S HA -0.194 4.273 4.470 -0.005 0.000 0.220 106 S C 1.907 176.719 174.600 0.353 0.000 1.035 106 S CA 1.321 59.634 58.200 0.188 0.000 1.031 106 S CB -0.521 62.676 63.200 -0.005 0.000 0.928 106 S HN 0.364 nan 8.310 nan 0.000 0.433 107 Y N 1.364 121.778 120.300 0.190 0.000 2.053 107 Y HA -0.114 4.434 4.550 -0.005 0.000 0.277 107 Y C 2.473 178.479 175.900 0.176 0.000 1.159 107 Y CA 1.086 59.272 58.100 0.143 0.000 1.125 107 Y CB -1.496 37.034 38.460 0.116 0.000 0.969 107 Y HN 0.338 nan 8.280 nan 0.000 0.492 108 L N -0.886 120.602 121.223 0.441 0.000 2.127 108 L HA -0.228 4.110 4.340 -0.005 0.000 0.211 108 L C 2.176 179.237 176.870 0.319 0.000 1.089 108 L CA 1.451 56.495 54.840 0.340 0.000 0.757 108 L CB -0.964 41.279 42.059 0.306 0.000 0.899 108 L HN 0.115 nan 8.230 nan 0.000 0.434 109 F N 0.219 120.272 119.950 0.171 0.000 2.060 109 F HA -0.191 4.333 4.527 -0.005 0.000 0.295 109 F C 2.508 178.225 175.800 -0.138 0.000 1.120 109 F CA 1.940 59.790 58.000 -0.250 0.000 1.205 109 F CB -0.596 38.283 39.000 -0.202 0.000 0.986 109 F HN 0.199 nan 8.300 nan 0.000 0.470 110 Q N 0.085 119.910 119.800 0.043 0.000 2.135 110 Q HA -0.215 4.122 4.340 -0.005 0.000 0.204 110 Q C 2.327 178.275 176.000 -0.086 0.000 0.981 110 Q CA 1.930 57.709 55.803 -0.041 0.000 0.856 110 Q CB -0.481 28.309 28.738 0.087 0.000 0.902 110 Q HN 0.456 nan 8.270 nan 0.000 0.425 111 L N 0.163 121.362 121.223 -0.040 0.000 2.141 111 L HA -0.182 4.156 4.340 -0.005 0.000 0.209 111 L C 2.235 179.035 176.870 -0.117 0.000 1.094 111 L CA 0.807 55.599 54.840 -0.079 0.000 0.763 111 L CB -0.231 41.803 42.059 -0.042 0.000 0.908 111 L HN 0.234 nan 8.230 nan 0.000 0.437 112 L N -1.161 119.982 121.223 -0.133 0.000 2.131 112 L HA -0.164 4.174 4.340 -0.005 0.000 0.206 112 L C 2.664 179.411 176.870 -0.205 0.000 1.087 112 L CA 0.946 55.697 54.840 -0.148 0.000 0.767 112 L CB -0.270 41.694 42.059 -0.159 0.000 0.917 112 L HN 0.294 nan 8.230 nan 0.000 0.441 113 Q N -0.359 119.257 119.800 -0.306 0.000 1.993 113 Q HA -0.184 4.154 4.340 -0.005 0.000 0.202 113 Q C 2.256 178.023 176.000 -0.389 0.000 0.984 113 Q CA 1.676 57.303 55.803 -0.292 0.000 0.837 113 Q CB -0.555 28.043 28.738 -0.233 0.000 0.902 113 Q HN 0.593 nan 8.270 nan 0.000 0.423 114 G N 1.265 109.790 108.800 -0.458 0.000 2.513 114 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.219 114 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.219 114 G C 1.389 176.144 174.900 -0.242 0.000 1.160 114 G CA 1.113 45.921 45.100 -0.486 0.000 0.767 114 G HN 0.268 nan 8.290 nan 0.000 0.571 115 L N 1.230 122.339 121.223 -0.190 0.000 2.046 115 L HA 0.170 4.507 4.340 -0.005 0.000 0.208 115 L C 3.139 179.879 176.870 -0.217 0.000 1.077 115 L CA 2.207 56.924 54.840 -0.206 0.000 0.747 115 L CB -0.708 41.269 42.059 -0.136 0.000 0.896 115 L HN 0.253 nan 8.230 nan 0.000 0.432 116 A N -0.772 122.008 122.820 -0.067 0.000 1.883 116 A HA -0.314 4.003 4.320 -0.005 0.000 0.217 116 A C 2.322 179.945 177.584 0.064 0.000 1.186 116 A CA 2.088 54.154 52.037 0.050 0.000 0.624 116 A CB -1.365 17.657 19.000 0.036 0.000 0.822 116 A HN 0.560 nan 8.150 nan 0.000 0.444 117 F N 0.171 120.030 119.950 -0.150 0.000 2.202 117 F HA -0.250 4.274 4.527 -0.005 0.000 0.301 117 F C 2.433 178.149 175.800 -0.141 0.000 1.082 117 F CA 1.494 59.407 58.000 -0.146 0.000 1.313 117 F CB -0.308 38.471 39.000 -0.367 0.000 1.024 117 F HN 0.326 nan 8.300 nan 0.000 0.495 118 C N -0.033 119.265 119.300 -0.002 0.000 2.442 118 C HA -0.202 4.255 4.460 -0.005 0.000 0.279 118 C C 2.770 177.785 174.990 0.041 0.000 1.237 118 C CA 1.225 60.234 59.018 -0.016 0.000 1.722 118 C CB -1.413 26.289 27.740 -0.063 0.000 2.056 118 C HN 0.495 nan 8.230 nan 0.000 0.469 119 H N 0.659 119.846 119.070 0.194 0.000 2.387 119 H HA -0.076 4.477 4.556 -0.004 0.000 0.299 119 H C 2.438 177.878 175.328 0.186 0.000 1.090 119 H CA 1.656 57.876 56.048 0.287 0.000 1.332 119 H CB -0.935 28.970 29.762 0.238 0.000 1.386 119 H HN 0.406 nan 8.280 nan 0.000 0.516 120 S N 0.123 115.944 115.700 0.201 0.000 2.402 120 S HA -0.143 4.324 4.470 -0.005 0.000 0.233 120 S C 1.150 175.715 174.600 -0.059 0.000 1.030 120 S CA 1.012 59.259 58.200 0.078 0.000 1.003 120 S CB -0.221 63.018 63.200 0.066 0.000 0.813 120 S HN 0.678 nan 8.310 nan 0.000 0.477 121 H N 0.405 119.323 119.070 -0.254 0.000 2.472 121 H HA 0.253 4.806 4.556 -0.005 0.000 0.287 121 H C 0.172 175.329 175.328 -0.284 0.000 1.112 121 H CA -0.130 55.745 56.048 -0.288 0.000 1.021 121 H CB 0.190 29.729 29.762 -0.372 0.000 1.635 121 H HN 0.306 nan 8.280 nan 0.000 0.559 122 R N -1.245 119.075 120.500 -0.300 0.000 3.516 122 R HA -0.147 4.190 4.340 -0.005 0.000 0.271 122 R C -1.509 174.409 176.300 -0.637 0.000 1.098 122 R CA 0.449 55.929 56.100 -1.033 0.000 0.732 122 R CB -3.122 26.553 30.300 -1.042 0.000 1.152 122 R HN 0.071 nan 8.270 nan 0.000 0.455 123 V N 1.423 121.337 119.914 -0.000 0.000 2.409 123 V HA 0.443 4.560 4.120 -0.005 0.000 0.291 123 V C 0.522 176.886 176.094 0.449 0.000 1.020 123 V CA -0.821 61.594 62.300 0.193 0.000 0.848 123 V CB 1.699 33.610 31.823 0.148 0.000 0.990 123 V HN 0.291 nan 8.190 nan 0.000 0.430 124 L N 4.345 125.839 121.223 0.451 0.000 2.292 124 L HA 0.423 4.760 4.340 -0.005 0.000 0.284 124 L C 1.476 178.493 176.870 0.245 0.000 1.065 124 L CA -0.491 54.587 54.840 0.396 0.000 0.806 124 L CB 0.911 43.143 42.059 0.288 0.000 1.175 124 L HN 0.738 nan 8.230 nan 0.000 0.431 125 H N 4.513 123.654 119.070 0.118 0.000 2.372 125 H HA 0.020 4.574 4.556 -0.005 0.000 0.301 125 H C 0.745 176.042 175.328 -0.051 0.000 1.065 125 H CA 1.091 57.093 56.048 -0.076 0.000 1.364 125 H CB 0.522 30.139 29.762 -0.242 0.000 1.406 125 H HN 0.591 nan 8.280 nan 0.000 0.521 126 R N 0.129 120.733 120.500 0.172 0.000 3.946 126 R HA -0.207 4.130 4.340 -0.005 0.000 0.329 126 R C -0.708 175.657 176.300 0.107 0.000 1.209 126 R CA 1.104 57.276 56.100 0.119 0.000 0.909 126 R CB -1.545 28.804 30.300 0.081 0.000 1.355 126 R HN 0.361 nan 8.270 nan 0.000 0.539 127 D N -0.151 120.408 120.400 0.264 0.000 3.888 127 D HA 0.177 4.815 4.640 -0.005 0.000 0.271 127 D C -0.966 175.425 176.300 0.152 0.000 1.399 127 D CA -0.209 53.893 54.000 0.171 0.000 0.775 127 D CB 0.260 41.086 40.800 0.042 0.000 1.356 127 D HN 0.095 nan 8.370 nan 0.000 0.753 128 L N 1.653 122.875 121.223 -0.002 0.000 2.283 128 L HA 0.460 4.798 4.340 -0.005 0.000 0.287 128 L C 0.336 176.996 176.870 -0.350 0.000 1.073 128 L CA 0.154 54.826 54.840 -0.279 0.000 0.822 128 L CB 0.625 42.518 42.059 -0.278 0.000 1.186 128 L HN -0.099 nan 8.230 nan 0.000 0.436 129 K N 3.672 123.817 120.400 -0.425 0.000 2.508 129 K HA 0.388 4.705 4.320 -0.005 0.000 0.260 129 K C -2.059 174.297 176.600 -0.407 0.000 0.949 129 K CA -1.727 54.147 56.287 -0.689 0.000 0.834 129 K CB 2.050 34.267 32.500 -0.472 0.000 1.365 129 K HN -0.027 nan 8.250 nan 0.000 0.437 130 P HA -0.200 nan 4.420 nan 0.000 0.220 130 P C 0.478 177.701 177.300 -0.129 0.000 1.144 130 P CA 1.375 64.380 63.100 -0.158 0.000 0.800 130 P CB 0.292 31.970 31.700 -0.037 0.000 0.772 131 Q N -1.083 118.640 119.800 -0.129 0.000 2.230 131 Q HA -0.045 4.292 4.340 -0.005 0.000 0.202 131 Q C 1.141 177.068 176.000 -0.123 0.000 0.963 131 Q CA 1.024 56.766 55.803 -0.102 0.000 0.866 131 Q CB -0.740 27.949 28.738 -0.082 0.000 0.931 131 Q HN 0.279 nan 8.270 nan 0.000 0.452 132 N N -0.300 118.308 118.700 -0.152 0.000 2.251 132 N HA 0.169 4.906 4.740 -0.005 0.000 0.217 132 N C -0.886 174.514 175.510 -0.184 0.000 1.124 132 N CA 0.165 53.127 53.050 -0.146 0.000 0.843 132 N CB 0.644 39.066 38.487 -0.108 0.000 1.024 132 N HN 0.189 nan 8.380 nan 0.000 0.501 133 L N 1.139 122.246 121.223 -0.192 0.000 2.343 133 L HA 0.495 4.832 4.340 -0.005 0.000 0.278 133 L C -0.445 176.302 176.870 -0.204 0.000 0.996 133 L CA -0.524 54.191 54.840 -0.209 0.000 0.831 133 L CB 1.804 43.726 42.059 -0.228 0.000 1.232 133 L HN -0.237 nan 8.230 nan 0.000 0.413 134 L N 5.014 126.117 121.223 -0.200 0.000 2.322 134 L HA 0.655 4.992 4.340 -0.005 0.000 0.279 134 L C -0.244 176.485 176.870 -0.236 0.000 1.036 134 L CA -0.774 53.943 54.840 -0.206 0.000 0.807 134 L CB 2.004 43.948 42.059 -0.191 0.000 1.226 134 L HN 0.564 nan 8.230 nan 0.000 0.433 135 I N -0.760 119.671 120.570 -0.233 0.000 2.608 135 I HA 0.550 4.717 4.170 -0.005 0.000 0.295 135 I C -0.456 175.594 176.117 -0.112 0.000 1.049 135 I CA -0.760 60.403 61.300 -0.228 0.000 1.063 135 I CB 1.875 39.664 38.000 -0.351 0.000 1.248 135 I HN 0.586 nan 8.210 nan 0.000 0.424 136 N N 2.888 121.542 118.700 -0.076 0.000 2.577 136 N HA 0.337 5.074 4.740 -0.005 0.000 0.296 136 N C 0.351 175.826 175.510 -0.058 0.000 1.357 136 N CA -0.266 52.754 53.050 -0.050 0.000 0.896 136 N CB -0.301 38.161 38.487 -0.042 0.000 1.102 136 N HN 0.664 nan 8.380 nan 0.000 0.506 137 T N -0.821 113.687 114.554 -0.077 0.000 3.085 137 T HA 0.215 4.563 4.350 -0.005 0.000 0.264 137 T C -0.464 174.218 174.700 -0.030 0.000 1.019 137 T CA -0.111 61.932 62.100 -0.095 0.000 0.910 137 T CB 0.013 68.790 68.868 -0.151 0.000 1.059 137 T HN 0.475 nan 8.240 nan 0.000 0.542 138 E N 0.955 121.151 120.200 -0.007 0.000 2.989 138 E HA 0.345 4.692 4.350 -0.005 0.000 0.207 138 E C 0.977 177.597 176.600 0.033 0.000 0.989 138 E CA -0.442 55.965 56.400 0.011 0.000 1.186 138 E CB 0.203 29.908 29.700 0.009 0.000 1.141 138 E HN 0.352 nan 8.360 nan 0.000 0.454 139 G N 1.391 110.223 108.800 0.053 0.000 2.305 139 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.287 139 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.287 139 G C 0.305 175.339 174.900 0.224 0.000 1.036 139 G CA 0.421 45.584 45.100 0.106 0.000 0.887 139 G HN 0.563 nan 8.290 nan 0.000 0.505 140 A N -0.618 122.302 122.820 0.166 0.000 2.324 140 A HA 0.887 5.205 4.320 -0.005 0.000 0.330 140 A C -0.103 177.487 177.584 0.011 0.000 1.165 140 A CA -0.506 51.600 52.037 0.115 0.000 0.813 140 A CB 1.508 20.530 19.000 0.037 0.000 1.197 140 A HN 1.265 nan 8.150 nan 0.000 0.484 141 I N 0.879 121.417 120.570 -0.054 0.000 2.647 141 I HA 0.546 4.713 4.170 -0.005 0.000 0.295 141 I C -1.009 175.030 176.117 -0.131 0.000 1.078 141 I CA -0.602 60.554 61.300 -0.241 0.000 1.048 141 I CB 1.920 39.613 38.000 -0.511 0.000 1.239 141 I HN 0.694 nan 8.210 nan 0.000 0.421 142 K N 7.409 127.725 120.400 -0.140 0.000 2.468 142 K HA 0.515 4.832 4.320 -0.005 0.000 0.252 142 K C -1.326 175.223 176.600 -0.085 0.000 0.932 142 K CA -0.793 55.448 56.287 -0.076 0.000 0.794 142 K CB 2.408 34.884 32.500 -0.040 0.000 1.241 142 K HN 0.503 nan 8.250 nan 0.000 0.428 143 L N 2.292 123.484 121.223 -0.051 0.000 2.490 143 L HA 0.289 4.627 4.340 -0.005 0.000 0.274 143 L C 0.336 177.279 176.870 0.122 0.000 1.201 143 L CA 0.196 54.993 54.840 -0.071 0.000 0.869 143 L CB 0.318 42.354 42.059 -0.039 0.000 1.123 143 L HN 0.809 nan 8.230 nan 0.000 0.484 144 A N 1.953 124.790 122.820 0.028 0.000 2.567 144 A HA 0.490 4.807 4.320 -0.005 0.000 0.289 144 A C -0.659 176.977 177.584 0.088 0.000 1.177 144 A CA -0.467 51.649 52.037 0.132 0.000 0.694 144 A CB 1.173 20.142 19.000 -0.052 0.000 1.292 144 A HN 0.733 nan 8.150 nan 0.000 0.425 145 D N -1.246 119.190 120.400 0.061 0.000 3.400 145 D HA -0.149 4.488 4.640 -0.005 0.000 0.226 145 D C -0.812 175.466 176.300 -0.036 0.000 1.152 145 D CA 0.708 54.718 54.000 0.017 0.000 1.008 145 D CB -0.804 39.965 40.800 -0.052 0.000 0.866 145 D HN 0.432 nan 8.370 nan 0.000 0.402 146 F N 0.447 120.358 119.950 -0.064 0.000 2.660 146 F HA 0.311 4.836 4.527 -0.004 0.000 0.297 146 F C 2.229 177.950 175.800 -0.131 0.000 1.132 146 F CA 0.171 58.067 58.000 -0.174 0.000 1.372 146 F CB 0.481 39.440 39.000 -0.068 0.000 1.003 146 F HN 0.346 nan 8.300 nan 0.000 0.524 147 G N 0.046 108.863 108.800 0.029 0.000 2.450 147 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.220 147 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.220 147 G C 1.501 176.390 174.900 -0.019 0.000 1.130 147 G CA 0.708 45.818 45.100 0.016 0.000 0.760 147 G HN 0.412 nan 8.290 nan 0.000 0.557 148 L N 0.648 121.823 121.223 -0.081 0.000 2.607 148 L HA 0.422 4.759 4.340 -0.005 0.000 0.228 148 L C 1.609 178.428 176.870 -0.085 0.000 1.123 148 L CA -0.399 54.399 54.840 -0.070 0.000 0.890 148 L CB 0.252 42.269 42.059 -0.071 0.000 1.103 148 L HN 0.189 nan 8.230 nan 0.000 0.468 149 A N 0.887 123.643 122.820 -0.107 0.000 2.462 149 A HA 0.416 4.733 4.320 -0.005 0.000 0.243 149 A C 0.154 177.750 177.584 0.020 0.000 1.076 149 A CA 0.045 52.063 52.037 -0.032 0.000 0.773 149 A CB 0.237 19.319 19.000 0.137 0.000 1.010 149 A HN 0.325 nan 8.150 nan 0.000 0.493 150 R N 1.602 122.116 120.500 0.022 0.000 2.750 150 R HA 0.648 4.985 4.340 -0.005 0.000 0.281 150 R C -0.613 175.679 176.300 -0.012 0.000 0.972 150 R CA 0.217 56.296 56.100 -0.035 0.000 0.912 150 R CB 1.511 31.728 30.300 -0.139 0.000 1.187 150 R HN 0.953 nan 8.270 nan 0.000 0.464 151 A N 4.880 127.669 122.820 -0.052 0.000 2.309 151 A HA 0.471 4.788 4.320 -0.005 0.000 0.290 151 A C -0.494 177.029 177.584 -0.101 0.000 1.206 151 A CA -0.573 51.416 52.037 -0.080 0.000 0.850 151 A CB -0.448 18.500 19.000 -0.086 0.000 1.118 151 A HN 0.648 nan 8.150 nan 0.000 0.523 152 F N 1.860 121.744 119.950 -0.111 0.000 2.411 152 F HA 0.847 5.371 4.527 -0.004 0.000 0.324 152 F C 0.537 176.359 175.800 0.036 0.000 1.086 152 F CA -0.687 57.255 58.000 -0.096 0.000 1.028 152 F CB 0.863 39.821 39.000 -0.069 0.000 1.284 152 F HN 0.595 nan 8.300 nan 0.000 0.501 153 G N -0.022 109.024 108.800 0.410 0.000 2.473 153 G HA2 0.574 4.531 3.960 -0.005 0.000 0.321 153 G HA3 0.574 4.531 3.960 -0.005 0.000 0.321 153 G C -1.938 173.164 174.900 0.336 0.000 1.200 153 G CA -1.034 44.208 45.100 0.237 0.000 0.963 153 G HN 0.676 nan 8.290 nan 0.000 0.483 154 V N 2.958 122.980 119.914 0.180 0.000 2.347 154 V HA 0.395 4.512 4.120 -0.005 0.000 0.280 154 V C -1.359 174.773 176.094 0.064 0.000 1.021 154 V CA -1.013 61.375 62.300 0.146 0.000 0.847 154 V CB 0.885 32.778 31.823 0.117 0.000 0.990 154 V HN 0.775 nan 8.190 nan 0.000 0.444 155 P HA 0.432 nan 4.420 nan 0.000 0.276 155 P C -0.214 177.110 177.300 0.039 0.000 1.252 155 P CA -0.355 62.748 63.100 0.005 0.000 0.802 155 P CB 1.145 32.787 31.700 -0.096 0.000 1.035 156 V N -0.674 119.261 119.914 0.036 0.000 3.178 156 V HA 0.177 4.295 4.120 -0.005 0.000 0.306 156 V C 0.699 176.773 176.094 -0.033 0.000 1.107 156 V CA -0.170 62.194 62.300 0.107 0.000 1.195 156 V CB -0.117 31.746 31.823 0.067 0.000 0.993 156 V HN 0.690 nan 8.190 nan 0.000 0.493 157 R N 0.815 121.163 120.500 -0.254 0.000 2.944 157 R HA 0.508 4.845 4.340 -0.005 0.000 0.233 157 R C -0.252 175.560 176.300 -0.813 0.000 1.346 157 R CA -0.645 55.264 56.100 -0.318 0.000 1.082 157 R CB 1.583 31.751 30.300 -0.219 0.000 1.434 157 R HN 0.896 nan 8.270 nan 0.000 0.510 158 T N 1.823 116.032 114.554 -0.575 0.000 2.779 158 T HA 0.236 4.583 4.350 -0.005 0.000 0.296 158 T C -0.981 173.333 174.700 -0.642 0.000 0.938 158 T CA 0.340 62.083 62.100 -0.596 0.000 1.119 158 T CB -0.022 68.628 68.868 -0.363 0.000 0.891 158 T HN 0.211 nan 8.240 nan 0.000 0.526 162 E N 2.345 122.613 120.200 0.113 0.000 1.774 162 E HA 0.393 4.741 4.350 -0.005 0.000 0.265 162 E C -0.598 176.025 176.600 0.040 0.000 1.207 162 E CA 0.112 56.547 56.400 0.059 0.000 1.054 162 E CB 0.551 30.280 29.700 0.048 0.000 1.074 162 E HN 0.009 nan 8.360 nan 0.000 0.433 163 V N 2.262 122.185 119.914 0.015 0.000 2.924 163 V HA 0.243 4.360 4.120 -0.005 0.000 0.300 163 V C -1.219 174.864 176.094 -0.017 0.000 1.227 163 V CA -0.917 61.382 62.300 -0.002 0.000 0.954 163 V CB 2.084 33.903 31.823 -0.007 0.000 1.055 163 V HN 0.345 nan 8.190 nan 0.000 0.429 164 V N 3.409 123.334 119.914 0.017 0.000 3.584 164 V HA -0.166 3.952 4.120 -0.005 0.000 0.512 164 V C 0.350 176.488 176.094 0.073 0.000 0.682 164 V CA 0.742 63.080 62.300 0.063 0.000 2.064 164 V CB -1.332 30.547 31.823 0.092 0.000 2.486 164 V HN 1.108 nan 8.190 nan 0.000 0.511 165 T N 6.075 120.689 114.554 0.101 0.000 2.933 165 T HA 0.171 4.519 4.350 -0.005 0.000 0.306 165 T C 1.449 176.228 174.700 0.131 0.000 1.045 165 T CA 0.427 62.578 62.100 0.084 0.000 1.143 165 T CB 0.646 69.569 68.868 0.092 0.000 1.003 165 T HN 0.720 nan 8.240 nan 0.000 0.540 166 L N 1.789 123.051 121.223 0.065 0.000 2.054 166 L HA -0.278 4.059 4.340 -0.005 0.000 0.240 166 L C 2.305 179.324 176.870 0.248 0.000 1.107 166 L CA 2.171 57.084 54.840 0.121 0.000 0.833 166 L CB -0.439 41.696 42.059 0.127 0.000 0.929 166 L HN 0.790 nan 8.230 nan 0.000 0.447 167 W N -0.675 120.598 121.300 -0.044 0.000 2.290 167 W HA -0.267 4.391 4.660 -0.004 0.000 0.311 167 W C 2.430 178.831 176.519 -0.196 0.000 1.238 167 W CA 1.345 58.567 57.345 -0.205 0.000 1.255 167 W CB -1.362 27.791 29.460 -0.511 0.000 1.145 167 W HN 0.339 nan 8.180 nan 0.000 0.506 168 Y N -1.220 119.339 120.300 0.432 0.000 2.482 168 Y HA 0.183 4.730 4.550 -0.004 0.000 0.270 168 Y C 1.687 177.837 175.900 0.417 0.000 1.152 168 Y CA -0.228 58.108 58.100 0.394 0.000 1.292 168 Y CB -0.617 37.997 38.460 0.256 0.000 1.070 168 Y HN -0.262 nan 8.280 nan 0.000 0.528 169 R N 1.222 121.934 120.500 0.352 0.000 2.774 169 R HA 0.416 4.754 4.340 -0.005 0.000 0.269 169 R C 0.515 176.770 176.300 -0.074 0.000 1.068 169 R CA 0.749 56.929 56.100 0.132 0.000 1.180 169 R CB 0.179 30.500 30.300 0.035 0.000 1.077 169 R HN 0.286 nan 8.270 nan 0.000 0.513 170 A N 1.712 124.334 122.820 -0.330 0.000 6.137 170 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 170 A C -2.458 174.371 177.584 -1.259 0.000 2.421 170 A CA -0.239 51.450 52.037 -0.580 0.000 0.693 170 A CB -2.149 16.592 19.000 -0.433 0.000 0.817 170 A HN 0.666 nan 8.150 nan 0.000 0.338 171 P HA 0.189 nan 4.420 nan 0.000 0.327 171 P C 0.874 177.966 177.300 -0.347 0.000 1.342 171 P CA 1.353 64.122 63.100 -0.551 0.000 0.761 171 P CB -0.019 31.470 31.700 -0.352 0.000 1.675 172 E N -2.239 117.869 120.200 -0.155 0.000 4.205 172 E HA -0.261 4.086 4.350 -0.005 0.000 0.310 172 E C 1.126 177.670 176.600 -0.094 0.000 0.654 172 E CA 1.140 57.487 56.400 -0.088 0.000 1.279 172 E CB -1.837 27.780 29.700 -0.137 0.000 1.720 172 E HN 0.163 nan 8.360 nan 0.000 0.403 173 I N 1.306 121.774 120.570 -0.170 0.000 2.034 173 I HA -0.175 3.992 4.170 -0.005 0.000 0.228 173 I C 1.804 177.829 176.117 -0.153 0.000 1.041 173 I CA 1.834 63.029 61.300 -0.175 0.000 1.321 173 I CB -1.089 36.766 38.000 -0.241 0.000 1.062 173 I HN 0.351 nan 8.210 nan 0.000 0.389 174 L N 0.873 122.001 121.223 -0.159 0.000 3.798 174 L HA -0.201 4.136 4.340 -0.005 0.000 0.582 174 L C 1.275 178.043 176.870 -0.170 0.000 1.096 174 L CA 0.164 54.915 54.840 -0.149 0.000 0.892 174 L CB -0.858 41.120 42.059 -0.135 0.000 1.181 174 L HN 0.400 nan 8.230 nan 0.000 0.772 175 L N -0.695 120.448 121.223 -0.133 0.000 2.209 175 L HA 0.300 4.637 4.340 -0.005 0.000 0.207 175 L C 1.747 178.568 176.870 -0.082 0.000 1.094 175 L CA 1.054 55.837 54.840 -0.096 0.000 0.790 175 L CB -0.232 41.799 42.059 -0.047 0.000 0.932 175 L HN 0.458 nan 8.230 nan 0.000 0.447 176 G N -0.603 108.156 108.800 -0.069 0.000 2.803 176 G HA2 0.278 4.235 3.960 -0.005 0.000 0.177 176 G HA3 0.278 4.235 3.960 -0.005 0.000 0.177 176 G C -0.777 174.022 174.900 -0.169 0.000 1.629 176 G CA 0.437 45.493 45.100 -0.073 0.000 1.077 176 G HN 0.401 nan 8.290 nan 0.000 0.556 177 C N -0.866 118.316 119.300 -0.197 0.000 3.188 177 C HA 0.208 4.665 4.460 -0.005 0.000 0.397 177 C C 1.375 176.324 174.990 -0.068 0.000 0.975 177 C CA -0.994 57.976 59.018 -0.079 0.000 1.331 177 C CB -0.282 27.452 27.740 -0.010 0.000 1.724 177 C HN 0.726 nan 8.230 nan 0.000 0.531 178 K N 2.243 122.568 120.400 -0.125 0.000 2.030 178 K HA -0.165 4.152 4.320 -0.005 0.000 0.222 178 K C 0.111 176.511 176.600 -0.333 0.000 1.056 178 K CA 2.088 58.188 56.287 -0.311 0.000 0.957 178 K CB -0.304 31.828 32.500 -0.613 0.000 0.727 178 K HN 0.733 nan 8.250 nan 0.000 0.452 179 Y N -0.117 120.185 120.300 0.003 0.000 2.352 179 Y HA 0.294 4.841 4.550 -0.005 0.000 0.339 179 Y C 0.104 176.010 175.900 0.011 0.000 0.992 179 Y CA -1.427 56.621 58.100 -0.086 0.000 1.100 179 Y CB 1.147 39.539 38.460 -0.112 0.000 1.192 179 Y HN 0.094 nan 8.280 nan 0.000 0.458 180 Y N -0.633 119.754 120.300 0.145 0.000 2.634 180 Y HA 0.890 5.437 4.550 -0.005 0.000 0.340 180 Y C -0.348 175.587 175.900 0.059 0.000 1.058 180 Y CA -1.122 57.023 58.100 0.074 0.000 1.081 180 Y CB 1.837 40.336 38.460 0.065 0.000 1.295 180 Y HN 0.538 nan 8.280 nan 0.000 0.487 181 S N -0.930 114.877 115.700 0.177 0.000 3.359 181 S HA 0.216 4.683 4.470 -0.005 0.000 0.323 181 S C 0.797 175.330 174.600 -0.112 0.000 1.143 181 S CA 0.067 58.221 58.200 -0.077 0.000 0.989 181 S CB 0.957 64.051 63.200 -0.175 0.000 1.375 181 S HN 0.879 nan 8.310 nan 0.000 0.728 182 T N 1.425 115.750 114.554 -0.380 0.000 2.869 182 T HA -0.041 4.307 4.350 -0.005 0.000 0.270 182 T C 1.627 176.164 174.700 -0.273 0.000 1.082 182 T CA 1.866 63.628 62.100 -0.564 0.000 1.123 182 T CB -0.796 67.596 68.868 -0.792 0.000 0.856 182 T HN 0.607 nan 8.240 nan 0.000 0.499 183 A N 0.744 123.499 122.820 -0.107 0.000 1.969 183 A HA -0.008 4.309 4.320 -0.005 0.000 0.218 183 A C 2.557 180.215 177.584 0.123 0.000 1.169 183 A CA 1.650 53.694 52.037 0.011 0.000 0.635 183 A CB -0.845 18.155 19.000 0.000 0.000 0.810 183 A HN 0.579 nan 8.150 nan 0.000 0.445 184 V N -1.607 118.378 119.914 0.120 0.000 2.343 184 V HA -0.238 3.879 4.120 -0.005 0.000 0.247 184 V C 1.787 178.024 176.094 0.238 0.000 1.051 184 V CA 2.531 64.921 62.300 0.149 0.000 1.036 184 V CB -0.940 30.920 31.823 0.062 0.000 0.654 184 V HN 0.383 nan 8.190 nan 0.000 0.451 185 D N 0.475 121.012 120.400 0.228 0.000 2.117 185 D HA -0.089 4.548 4.640 -0.005 0.000 0.197 185 D C 2.221 178.663 176.300 0.236 0.000 0.987 185 D CA 1.594 55.747 54.000 0.254 0.000 0.829 185 D CB -0.181 40.849 40.800 0.383 0.000 0.961 185 D HN 0.413 nan 8.370 nan 0.000 0.460 186 I N 0.459 121.170 120.570 0.235 0.000 2.179 186 I HA -0.237 3.930 4.170 -0.005 0.000 0.242 186 I C 2.387 178.638 176.117 0.223 0.000 1.088 186 I CA 0.801 62.219 61.300 0.195 0.000 1.357 186 I CB -1.050 37.045 38.000 0.158 0.000 1.051 186 I HN 0.303 nan 8.210 nan 0.000 0.409 187 W N 2.261 123.629 121.300 0.112 0.000 2.298 187 W HA -0.330 4.327 4.660 -0.005 0.000 0.328 187 W C 2.691 179.323 176.519 0.187 0.000 1.259 187 W CA 2.546 59.978 57.345 0.145 0.000 1.251 187 W CB -0.503 29.029 29.460 0.121 0.000 1.161 187 W HN 0.146 nan 8.180 nan 0.000 0.466 188 S N 1.332 117.276 115.700 0.407 0.000 2.372 188 S HA -0.278 4.189 4.470 -0.005 0.000 0.227 188 S C 1.645 176.334 174.600 0.149 0.000 1.044 188 S CA 1.804 60.198 58.200 0.324 0.000 1.050 188 S CB -1.067 62.291 63.200 0.262 0.000 0.901 188 S HN 0.260 nan 8.310 nan 0.000 0.447 189 L N 1.556 122.837 121.223 0.097 0.000 2.622 189 L HA 0.156 4.493 4.340 -0.005 0.000 0.233 189 L C 1.710 178.616 176.870 0.059 0.000 1.156 189 L CA 0.708 55.578 54.840 0.049 0.000 0.866 189 L CB -0.590 41.487 42.059 0.029 0.000 0.980 189 L HN 0.352 nan 8.230 nan 0.000 0.448 190 G N -3.272 105.539 108.800 0.018 0.000 3.523 190 G HA2 0.105 4.063 3.960 -0.005 0.000 0.270 190 G HA3 0.105 4.063 3.960 -0.005 0.000 0.270 190 G C 0.817 175.682 174.900 -0.058 0.000 1.134 190 G CA 0.306 45.412 45.100 0.009 0.000 0.825 190 G HN 0.420 nan 8.290 nan 0.000 0.534 191 C N 0.092 119.409 119.300 0.029 0.000 3.480 191 C HA 0.297 4.754 4.460 -0.005 0.000 0.480 191 C C 0.828 175.919 174.990 0.168 0.000 1.410 191 C CA -0.668 58.376 59.018 0.045 0.000 2.172 191 C CB -0.482 27.383 27.740 0.208 0.000 3.162 191 C HN 0.618 nan 8.230 nan 0.000 0.635 192 I N 1.248 121.957 120.570 0.231 0.000 4.719 192 I HA -0.264 3.903 4.170 -0.005 0.000 0.126 192 I C 0.343 176.589 176.117 0.215 0.000 1.154 192 I CA 0.931 62.324 61.300 0.155 0.000 2.669 192 I CB -1.191 36.843 38.000 0.056 0.000 1.842 192 I HN 0.433 nan 8.210 nan 0.000 0.327 193 F N 3.237 123.197 119.950 0.017 0.000 1.814 193 F HA -0.034 4.491 4.527 -0.004 0.000 0.549 193 F C 0.872 176.661 175.800 -0.019 0.000 0.494 193 F CA 1.322 59.321 58.000 -0.002 0.000 2.122 193 F CB -1.249 37.709 39.000 -0.069 0.000 2.960 193 F HN 0.987 nan 8.300 nan 0.000 0.238 194 A N -0.005 122.681 122.820 -0.223 0.000 2.132 194 A HA 0.491 4.808 4.320 -0.005 0.000 0.147 194 A C 1.200 178.657 177.584 -0.212 0.000 1.544 194 A CA 1.633 53.621 52.037 -0.082 0.000 2.713 194 A CB -0.592 18.444 19.000 0.060 0.000 2.837 194 A HN 0.848 nan 8.150 nan 0.000 1.214 195 E N -1.939 118.165 120.200 -0.161 0.000 4.584 195 E HA -0.304 4.044 4.350 -0.005 0.000 0.282 195 E C 1.357 177.963 176.600 0.010 0.000 0.747 195 E CA 1.581 57.949 56.400 -0.054 0.000 1.563 195 E CB -1.367 28.346 29.700 0.022 0.000 1.779 195 E HN 0.524 nan 8.360 nan 0.000 0.408 196 M N -0.554 119.060 119.600 0.022 0.000 2.098 196 M HA -0.059 4.419 4.480 -0.005 0.000 0.262 196 M C 2.104 178.465 176.300 0.101 0.000 1.072 196 M CA 1.993 57.361 55.300 0.113 0.000 1.133 196 M CB 0.192 32.923 32.600 0.219 0.000 1.344 196 M HN 0.335 nan 8.290 nan 0.000 0.414 197 V N -1.601 118.341 119.914 0.047 0.000 0.484 197 V HA -0.350 3.767 4.120 -0.005 0.000 0.092 197 V C 0.910 176.966 176.094 -0.063 0.000 2.388 197 V CA 2.143 64.421 62.300 -0.036 0.000 3.640 197 V CB -1.301 30.440 31.823 -0.137 0.000 0.922 197 V HN 0.725 nan 8.190 nan 0.000 0.967 198 T N -2.082 112.434 114.554 -0.063 0.000 2.512 198 T HA 0.757 5.105 4.350 -0.005 0.000 0.211 198 T C -0.198 174.478 174.700 -0.039 0.000 0.767 198 T CA 0.242 62.302 62.100 -0.066 0.000 1.287 198 T CB 2.112 70.917 68.868 -0.104 0.000 1.656 198 T HN 1.028 nan 8.240 nan 0.000 0.479 199 R N 0.085 120.557 120.500 -0.047 0.000 2.712 199 R HA 0.569 4.906 4.340 -0.005 0.000 0.272 199 R C -1.672 174.603 176.300 -0.043 0.000 1.032 199 R CA -0.528 55.560 56.100 -0.020 0.000 0.874 199 R CB 1.450 31.744 30.300 -0.009 0.000 1.256 199 R HN 1.017 nan 8.270 nan 0.000 0.468 200 R N 0.549 121.043 120.500 -0.010 0.000 1.082 200 R HA -0.161 4.176 4.340 -0.005 0.000 0.424 200 R C -1.113 175.107 176.300 -0.134 0.000 1.359 200 R CA 0.695 56.758 56.100 -0.062 0.000 1.252 200 R CB -0.598 29.625 30.300 -0.127 0.000 3.555 200 R HN 0.866 nan 8.270 nan 0.000 0.502 201 A N 4.129 126.828 122.820 -0.200 0.000 2.429 201 A HA 0.166 4.484 4.320 -0.005 0.000 0.242 201 A C 1.670 178.979 177.584 -0.458 0.000 1.088 201 A CA 0.234 52.106 52.037 -0.274 0.000 0.784 201 A CB 0.213 18.991 19.000 -0.370 0.000 1.038 201 A HN 0.690 nan 8.150 nan 0.000 0.501 202 L N -0.886 119.987 121.223 -0.584 0.000 2.013 202 L HA -0.150 4.187 4.340 -0.005 0.000 0.212 202 L C 0.046 176.303 176.870 -1.022 0.000 1.073 202 L CA 1.487 55.748 54.840 -0.965 0.000 0.753 202 L CB -0.286 40.834 42.059 -1.565 0.000 0.890 202 L HN 0.713 nan 8.230 nan 0.000 0.432 203 F N -0.677 119.088 119.950 -0.308 0.000 2.550 203 F HA 0.308 4.833 4.527 -0.005 0.000 0.348 203 F C -2.127 173.275 175.800 -0.663 0.000 1.219 203 F CA -2.754 55.050 58.000 -0.325 0.000 1.203 203 F CB 0.020 38.944 39.000 -0.128 0.000 1.436 203 F HN -0.130 nan 8.300 nan 0.000 0.541 204 P HA 0.140 nan 4.420 nan 0.000 0.230 204 P C 0.751 177.617 177.300 -0.723 0.000 1.791 204 P CA 0.247 62.312 63.100 -1.725 0.000 1.020 204 P CB 0.257 31.087 31.700 -1.451 0.000 1.977 205 G N 1.441 110.041 108.800 -0.333 0.000 2.614 205 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.239 205 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.239 205 G C 0.347 175.375 174.900 0.214 0.000 1.240 205 G CA -0.194 44.921 45.100 0.025 0.000 0.842 205 G HN 0.175 nan 8.290 nan 0.000 0.584 206 D N -1.262 119.211 120.400 0.121 0.000 2.431 206 D HA 0.129 4.766 4.640 -0.005 0.000 0.227 206 D C 1.376 177.721 176.300 0.075 0.000 1.030 206 D CA 1.025 55.098 54.000 0.122 0.000 0.897 206 D CB 0.608 41.454 40.800 0.077 0.000 1.058 206 D HN 0.495 nan 8.370 nan 0.000 0.500 207 S N -0.283 115.436 115.700 0.032 0.000 2.671 207 S HA 0.402 4.870 4.470 -0.005 0.000 0.277 207 S C -0.491 174.079 174.600 -0.050 0.000 1.165 207 S CA -1.005 57.191 58.200 -0.008 0.000 0.822 207 S CB 2.305 65.488 63.200 -0.028 0.000 1.150 207 S HN 0.041 nan 8.310 nan 0.000 0.479 208 E N 0.992 121.147 120.200 -0.076 0.000 2.408 208 E HA 0.384 4.731 4.350 -0.005 0.000 0.259 208 E C 1.339 177.806 176.600 -0.221 0.000 1.110 208 E CA -0.076 56.241 56.400 -0.139 0.000 0.929 208 E CB 0.460 30.088 29.700 -0.120 0.000 0.971 208 E HN 1.568 nan 8.360 nan 0.000 0.438 209 I N -2.885 117.476 120.570 -0.347 0.000 4.639 209 I HA -0.371 3.797 4.170 -0.005 0.000 0.047 209 I C 0.159 175.728 176.117 -0.914 0.000 0.623 209 I CA 1.869 62.789 61.300 -0.632 0.000 0.827 209 I CB -1.441 36.271 38.000 -0.479 0.000 0.758 209 I HN 0.623 nan 8.210 nan 0.000 0.158 210 D N 1.280 121.399 120.400 -0.468 0.000 2.378 210 D HA 0.301 4.938 4.640 -0.005 0.000 0.238 210 D C 0.886 177.053 176.300 -0.220 0.000 1.180 210 D CA 1.555 55.419 54.000 -0.226 0.000 0.895 210 D CB 1.381 42.150 40.800 -0.051 0.000 1.192 210 D HN 0.837 nan 8.370 nan 0.000 0.438 211 Q N 0.368 120.094 119.800 -0.124 0.000 4.217 211 Q HA -0.300 4.037 4.340 -0.005 0.000 0.234 211 Q C 1.145 176.967 176.000 -0.297 0.000 2.604 211 Q CA 1.857 57.578 55.803 -0.136 0.000 0.312 211 Q CB -1.813 26.874 28.738 -0.084 0.000 0.198 211 Q HN 0.444 nan 8.270 nan 0.000 0.546 212 L N 0.387 121.361 121.223 -0.415 0.000 2.079 212 L HA 0.007 4.344 4.340 -0.005 0.000 0.210 212 L C 1.916 178.356 176.870 -0.718 0.000 1.081 212 L CA 2.423 56.879 54.840 -0.641 0.000 0.752 212 L CB -0.560 41.146 42.059 -0.588 0.000 0.896 212 L HN 0.466 nan 8.230 nan 0.000 0.433 213 F N 0.095 119.834 119.950 -0.352 0.000 2.163 213 F HA -0.040 4.484 4.527 -0.004 0.000 0.297 213 F C 2.591 178.328 175.800 -0.105 0.000 1.094 213 F CA 1.094 59.010 58.000 -0.142 0.000 1.290 213 F CB -1.039 37.957 39.000 -0.007 0.000 1.017 213 F HN 0.089 nan 8.300 nan 0.000 0.483 214 R N 0.287 120.838 120.500 0.085 0.000 2.105 214 R HA -0.151 4.186 4.340 -0.005 0.000 0.239 214 R C 2.192 178.529 176.300 0.062 0.000 1.135 214 R CA 1.630 57.796 56.100 0.110 0.000 0.967 214 R CB -0.788 29.602 30.300 0.150 0.000 0.861 214 R HN 0.280 nan 8.270 nan 0.000 0.442 215 I N 0.271 120.650 120.570 -0.317 0.000 2.163 215 I HA -0.286 3.881 4.170 -0.005 0.000 0.243 215 I C 1.856 177.954 176.117 -0.032 0.000 1.085 215 I CA 1.359 62.360 61.300 -0.498 0.000 1.347 215 I CB -0.317 37.268 38.000 -0.691 0.000 1.044 215 I HN 0.003 nan 8.210 nan 0.000 0.408 216 F N 1.344 121.304 119.950 0.015 0.000 2.216 216 F HA -0.087 4.437 4.527 -0.004 0.000 0.300 216 F C 1.378 177.198 175.800 0.033 0.000 1.085 216 F CA 0.640 58.661 58.000 0.035 0.000 1.326 216 F CB -0.933 38.103 39.000 0.060 0.000 1.027 216 F HN -0.033 nan 8.300 nan 0.000 0.497 217 R N 1.726 122.359 120.500 0.223 0.000 2.488 217 R HA 0.155 4.492 4.340 -0.005 0.000 0.306 217 R C 0.705 177.096 176.300 0.151 0.000 1.271 217 R CA 1.137 57.322 56.100 0.141 0.000 1.022 217 R CB -1.003 29.360 30.300 0.105 0.000 1.054 217 R HN 0.515 nan 8.270 nan 0.000 0.500 218 T N -2.665 111.969 114.554 0.133 0.000 5.412 218 T HA -0.139 4.209 4.350 -0.005 0.000 0.268 218 T C 0.126 174.910 174.700 0.140 0.000 2.215 218 T CA -0.303 61.873 62.100 0.127 0.000 3.797 218 T CB -0.765 68.193 68.868 0.149 0.000 0.325 218 T HN 0.325 nan 8.240 nan 0.000 0.658 219 L N 1.695 123.037 121.223 0.197 0.000 2.421 219 L HA 0.859 5.196 4.340 -0.005 0.000 0.267 219 L C 1.400 178.326 176.870 0.093 0.000 1.036 219 L CA 0.197 55.167 54.840 0.217 0.000 0.829 219 L CB 1.085 43.378 42.059 0.389 0.000 1.437 219 L HN 0.538 nan 8.230 nan 0.000 0.488 253 P HA 0.730 nan 4.420 nan 0.000 0.289 253 P C -2.547 174.699 177.300 -0.090 0.000 1.300 253 P CA -1.551 61.481 63.100 -0.114 0.000 0.828 253 P CB 0.676 32.274 31.700 -0.170 0.000 1.235 254 P HA 0.112 nan 4.420 nan 0.000 0.286 254 P C -0.505 176.764 177.300 -0.051 0.000 1.577 254 P CA 0.188 63.255 63.100 -0.056 0.000 0.805 254 P CB -0.281 31.390 31.700 -0.048 0.000 1.706 255 L N 1.767 122.949 121.223 -0.068 0.000 2.318 255 L HA 0.287 4.624 4.340 -0.005 0.000 0.277 255 L C 0.022 176.880 176.870 -0.020 0.000 1.008 255 L CA -0.836 53.969 54.840 -0.057 0.000 0.846 255 L CB 0.738 42.702 42.059 -0.158 0.000 1.220 255 L HN -0.107 nan 8.230 nan 0.000 0.423 256 D N 3.011 123.425 120.400 0.024 0.000 2.560 256 D HA -0.190 4.447 4.640 -0.005 0.000 0.226 256 D C 0.005 176.341 176.300 0.061 0.000 1.222 256 D CA 0.283 54.309 54.000 0.044 0.000 0.880 256 D CB 0.505 41.344 40.800 0.066 0.000 1.234 256 D HN 0.645 nan 8.370 nan 0.000 0.515 257 E N 0.334 120.568 120.200 0.058 0.000 2.415 257 E HA -0.015 4.332 4.350 -0.005 0.000 0.263 257 E C -0.710 175.966 176.600 0.126 0.000 0.995 257 E CA -0.190 56.254 56.400 0.074 0.000 0.915 257 E CB 0.115 29.849 29.700 0.056 0.000 0.951 257 E HN 0.271 nan 8.360 nan 0.000 0.449 258 D N 2.300 122.806 120.400 0.177 0.000 4.847 258 D HA -0.108 4.530 4.640 -0.005 0.000 0.237 258 D C -0.645 175.890 176.300 0.392 0.000 1.164 258 D CA 1.231 55.422 54.000 0.318 0.000 1.196 258 D CB -0.811 40.168 40.800 0.298 0.000 0.717 258 D HN 0.571 nan 8.370 nan 0.000 0.348 259 G N 1.649 110.508 108.800 0.098 0.000 2.788 259 G HA2 0.461 4.418 3.960 -0.005 0.000 0.327 259 G HA3 0.461 4.418 3.960 -0.005 0.000 0.327 259 G C 0.682 175.546 174.900 -0.060 0.000 1.249 259 G CA -0.630 44.382 45.100 -0.146 0.000 1.063 259 G HN 0.343 nan 8.290 nan 0.000 0.497 260 R N 1.731 122.244 120.500 0.021 0.000 2.350 260 R HA 0.245 4.582 4.340 -0.005 0.000 0.199 260 R C 1.530 177.850 176.300 0.034 0.000 0.876 260 R CA 0.968 57.064 56.100 -0.007 0.000 1.062 260 R CB 0.303 30.594 30.300 -0.016 0.000 1.263 260 R HN 0.583 nan 8.270 nan 0.000 0.641 261 S N -0.046 115.703 115.700 0.083 0.000 4.158 261 S HA -0.269 4.199 4.470 -0.005 0.000 0.578 261 S C 0.873 175.586 174.600 0.188 0.000 1.866 261 S CA 1.287 59.580 58.200 0.155 0.000 4.250 261 S CB -1.521 61.781 63.200 0.170 0.000 0.204 261 S HN 0.316 nan 8.310 nan 0.000 0.455 262 L N 2.357 123.599 121.223 0.032 0.000 2.023 262 L HA 0.214 4.551 4.340 -0.005 0.000 0.205 262 L C 2.211 179.042 176.870 -0.064 0.000 1.073 262 L CA 2.397 57.049 54.840 -0.314 0.000 0.745 262 L CB -0.872 40.642 42.059 -0.907 0.000 0.900 262 L HN 0.625 nan 8.230 nan 0.000 0.435 263 L N 0.313 121.601 121.223 0.108 0.000 2.021 263 L HA -0.244 4.093 4.340 -0.005 0.000 0.215 263 L C 2.568 179.479 176.870 0.068 0.000 1.074 263 L CA 2.365 57.312 54.840 0.177 0.000 0.760 263 L CB -1.377 40.689 42.059 0.012 0.000 0.889 263 L HN 0.640 nan 8.230 nan 0.000 0.433 264 S N -1.699 114.038 115.700 0.063 0.000 2.641 264 S HA -0.118 4.350 4.470 -0.005 0.000 0.239 264 S C 1.537 176.226 174.600 0.150 0.000 0.972 264 S CA 0.679 58.931 58.200 0.086 0.000 0.954 264 S CB -0.389 62.862 63.200 0.084 0.000 0.767 264 S HN 0.664 nan 8.310 nan 0.000 0.539 265 Q N -0.447 119.434 119.800 0.135 0.000 2.462 265 Q HA 0.260 4.598 4.340 -0.005 0.000 0.224 265 Q C 1.265 177.369 176.000 0.174 0.000 0.911 265 Q CA 0.504 56.408 55.803 0.169 0.000 0.925 265 Q CB -0.051 28.761 28.738 0.123 0.000 1.063 265 Q HN 0.525 nan 8.270 nan 0.000 0.572 266 M N -1.360 118.327 119.600 0.146 0.000 7.319 266 M HA -0.294 4.184 4.480 -0.005 0.000 0.133 266 M C 0.419 176.778 176.300 0.099 0.000 0.480 266 M CA 2.020 57.382 55.300 0.104 0.000 1.311 266 M CB -1.193 31.432 32.600 0.042 0.000 0.421 266 M HN 0.216 nan 8.290 nan 0.000 0.252 267 L N 1.798 123.046 121.223 0.041 0.000 2.556 267 L HA 0.635 4.972 4.340 -0.005 0.000 0.245 267 L C -0.427 176.635 176.870 0.320 0.000 1.174 267 L CA 0.174 54.972 54.840 -0.069 0.000 1.117 267 L CB -0.766 41.153 42.059 -0.233 0.000 1.409 267 L HN 0.507 nan 8.230 nan 0.000 0.411 268 H N -0.972 118.344 119.070 0.409 0.000 2.589 268 H HA 0.442 4.995 4.556 -0.005 0.000 0.351 268 H C 0.764 176.302 175.328 0.351 0.000 1.074 268 H CA -0.637 55.610 56.048 0.332 0.000 1.203 268 H CB 1.588 31.474 29.762 0.206 0.000 1.558 268 H HN 0.475 nan 8.280 nan 0.000 0.522 269 Y N 4.109 124.630 120.300 0.368 0.000 1.993 269 Y HA -0.251 4.296 4.550 -0.004 0.000 0.267 269 Y C 0.720 176.782 175.900 0.270 0.000 1.155 269 Y CA 2.049 60.307 58.100 0.263 0.000 1.105 269 Y CB -0.172 38.383 38.460 0.158 0.000 0.960 269 Y HN 0.724 nan 8.280 nan 0.000 0.486 270 D N 1.697 121.987 120.400 -0.183 0.000 2.256 270 D HA 0.181 4.818 4.640 -0.005 0.000 0.250 270 D C -2.838 173.329 176.300 -0.222 0.000 1.093 270 D CA -2.016 51.677 54.000 -0.513 0.000 0.882 270 D CB 1.612 42.260 40.800 -0.252 0.000 1.185 270 D HN 0.087 nan 8.370 nan 0.000 0.437 271 P HA 0.121 nan 4.420 nan 0.000 0.271 271 P C 0.016 177.233 177.300 -0.138 0.000 1.216 271 P CA 0.211 63.231 63.100 -0.133 0.000 0.776 271 P CB 0.391 32.030 31.700 -0.102 0.000 0.881 272 N N 0.571 119.196 118.700 -0.125 0.000 2.959 272 N HA -0.199 4.538 4.740 -0.005 0.000 0.191 272 N C 0.489 175.949 175.510 -0.083 0.000 0.968 272 N CA 1.530 54.523 53.050 -0.094 0.000 1.041 272 N CB -2.069 36.370 38.487 -0.081 0.000 0.997 272 N HN 0.317 nan 8.380 nan 0.000 0.559 273 K N -1.041 119.291 120.400 -0.112 0.000 11.155 273 K HA -0.323 3.994 4.320 -0.005 0.000 0.529 273 K C 0.250 176.651 176.600 -0.332 0.000 0.388 273 K CA 2.337 58.475 56.287 -0.247 0.000 1.934 273 K CB -1.238 31.090 32.500 -0.287 0.000 0.783 273 K HN 0.627 nan 8.250 nan 0.000 1.245 274 R N 1.003 121.364 120.500 -0.232 0.000 2.442 274 R HA 0.152 4.489 4.340 -0.005 0.000 0.291 274 R C 1.393 177.687 176.300 -0.010 0.000 1.069 274 R CA 0.525 56.579 56.100 -0.075 0.000 1.022 274 R CB 0.242 30.562 30.300 0.033 0.000 0.976 274 R HN 0.373 nan 8.270 nan 0.000 0.443 275 I N 2.977 123.573 120.570 0.044 0.000 2.236 275 I HA -0.317 3.851 4.170 -0.005 0.000 0.249 275 I C 0.027 176.181 176.117 0.061 0.000 1.102 275 I CA 2.200 63.539 61.300 0.065 0.000 1.365 275 I CB -0.126 37.932 38.000 0.097 0.000 1.051 275 I HN 0.935 nan 8.210 nan 0.000 0.420 276 S N -1.844 113.889 115.700 0.056 0.000 3.223 276 S HA -0.126 4.342 4.470 -0.005 0.000 0.856 276 S C 0.788 175.443 174.600 0.092 0.000 1.079 276 S CA 0.088 58.323 58.200 0.059 0.000 1.166 276 S CB -1.329 61.894 63.200 0.037 0.000 0.818 276 S HN 1.022 nan 8.310 nan 0.000 0.256 277 A N 4.565 127.460 122.820 0.125 0.000 1.933 277 A HA -0.070 4.247 4.320 -0.005 0.000 0.218 277 A C 2.059 179.690 177.584 0.078 0.000 1.175 277 A CA 2.082 54.184 52.037 0.108 0.000 0.628 277 A CB -0.661 18.424 19.000 0.141 0.000 0.814 277 A HN 0.987 nan 8.150 nan 0.000 0.444 278 K N -0.370 120.086 120.400 0.093 0.000 1.985 278 K HA -0.117 4.201 4.320 -0.005 0.000 0.210 278 K C 2.259 178.912 176.600 0.089 0.000 1.047 278 K CA 1.324 57.659 56.287 0.079 0.000 0.932 278 K CB -0.372 32.177 32.500 0.082 0.000 0.716 278 K HN 0.358 nan 8.250 nan 0.000 0.439 279 A N 1.002 123.882 122.820 0.098 0.000 1.908 279 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 279 A C 2.304 179.992 177.584 0.173 0.000 1.181 279 A CA 2.047 54.157 52.037 0.121 0.000 0.627 279 A CB -0.896 18.168 19.000 0.107 0.000 0.818 279 A HN 0.517 nan 8.150 nan 0.000 0.445 280 A N -0.575 122.343 122.820 0.163 0.000 2.024 280 A HA 0.044 4.362 4.320 -0.005 0.000 0.220 280 A C 1.253 179.021 177.584 0.306 0.000 1.164 280 A CA 0.737 52.902 52.037 0.213 0.000 0.643 280 A CB -0.615 18.465 19.000 0.132 0.000 0.806 280 A HN 0.452 nan 8.150 nan 0.000 0.451 281 L N 0.796 122.125 121.223 0.177 0.000 2.400 281 L HA 0.319 4.657 4.340 -0.005 0.000 0.262 281 L C 0.689 177.746 176.870 0.312 0.000 1.309 281 L CA 0.245 55.158 54.840 0.122 0.000 1.186 281 L CB -1.065 40.977 42.059 -0.030 0.000 1.375 281 L HN 0.542 nan 8.230 nan 0.000 0.433 282 A N 2.866 126.028 122.820 0.571 0.000 1.822 282 A HA -0.223 4.095 4.320 -0.005 0.000 0.430 282 A C 0.403 178.205 177.584 0.363 0.000 0.670 282 A CA 0.191 52.545 52.037 0.529 0.000 0.445 282 A CB -1.269 17.947 19.000 0.360 0.000 2.517 282 A HN 0.895 nan 8.150 nan 0.000 0.345 283 H N 1.702 120.910 119.070 0.230 0.000 3.580 283 H HA -0.135 4.418 4.556 -0.005 0.000 0.284 283 H C -1.420 174.045 175.328 0.229 0.000 0.751 283 H CA 0.943 57.141 56.048 0.249 0.000 0.847 283 H CB -0.344 29.597 29.762 0.299 0.000 1.419 283 H HN 0.496 nan 8.280 nan 0.000 0.312 284 P HA -0.261 nan 4.420 nan 0.000 0.219 284 P C 1.720 179.110 177.300 0.150 0.000 1.158 284 P CA 2.169 65.287 63.100 0.030 0.000 0.895 284 P CB -0.376 31.274 31.700 -0.084 0.000 0.792 285 F N -1.042 119.009 119.950 0.169 0.000 2.141 285 F HA -0.239 4.285 4.527 -0.005 0.000 0.300 285 F C 1.473 177.088 175.800 -0.308 0.000 1.079 285 F CA 1.485 59.415 58.000 -0.117 0.000 1.264 285 F CB -0.492 38.308 39.000 -0.332 0.000 1.011 285 F HN -0.183 nan 8.300 nan 0.000 0.487 286 F N 0.505 120.463 119.950 0.013 0.000 2.660 286 F HA 0.055 4.580 4.527 -0.004 0.000 0.302 286 F C 1.837 177.478 175.800 -0.266 0.000 1.103 286 F CA -0.380 57.465 58.000 -0.258 0.000 1.340 286 F CB -0.804 38.074 39.000 -0.202 0.000 1.048 286 F HN -0.061 nan 8.300 nan 0.000 0.551 287 Q N 0.743 120.522 119.800 -0.035 0.000 2.096 287 Q HA -0.389 3.948 4.340 -0.005 0.000 0.218 287 Q C 1.275 177.234 176.000 -0.067 0.000 1.069 287 Q CA 2.480 58.259 55.803 -0.039 0.000 0.927 287 Q CB -0.401 28.303 28.738 -0.057 0.000 1.064 287 Q HN 0.492 nan 8.270 nan 0.000 0.445 288 D N -3.525 116.809 120.400 -0.111 0.000 4.063 288 D HA -0.116 4.522 4.640 -0.005 0.000 0.134 288 D C -0.478 175.710 176.300 -0.187 0.000 0.466 288 D CA 0.783 54.694 54.000 -0.147 0.000 0.658 288 D CB -0.791 39.896 40.800 -0.188 0.000 1.601 288 D HN 0.116 nan 8.370 nan 0.000 0.323 289 V N 1.758 121.531 119.914 -0.234 0.000 2.872 289 V HA 0.425 4.542 4.120 -0.005 0.000 0.307 289 V C 1.138 177.146 176.094 -0.145 0.000 1.072 289 V CA 1.059 63.210 62.300 -0.249 0.000 1.148 289 V CB 1.164 32.695 31.823 -0.486 0.000 0.954 289 V HN 0.299 nan 8.190 nan 0.000 0.490 290 T N 2.072 116.565 114.554 -0.100 0.000 2.718 290 T HA 0.561 4.909 4.350 -0.005 0.000 0.267 290 T C -0.508 174.177 174.700 -0.024 0.000 0.957 290 T CA -0.785 61.282 62.100 -0.056 0.000 1.025 290 T CB 1.569 70.403 68.868 -0.056 0.000 1.355 290 T HN 0.778 nan 8.240 nan 0.000 0.572 291 K N 1.944 122.335 120.400 -0.015 0.000 3.050 291 K HA 0.407 4.724 4.320 -0.005 0.000 0.185 291 K C -2.758 173.828 176.600 -0.024 0.000 1.147 291 K CA -1.365 54.920 56.287 -0.003 0.000 0.916 291 K CB 0.872 33.391 32.500 0.031 0.000 1.119 291 K HN 0.345 nan 8.250 nan 0.000 0.605 292 P HA 0.067 nan 4.420 nan 0.000 0.275 292 P C -0.523 176.751 177.300 -0.043 0.000 1.228 292 P CA -0.584 62.487 63.100 -0.048 0.000 0.786 292 P CB 1.013 32.675 31.700 -0.064 0.000 0.927 293 V N 5.183 125.096 119.914 -0.003 0.000 2.555 293 V HA 0.176 4.293 4.120 -0.005 0.000 0.286 293 V C -1.559 174.566 176.094 0.051 0.000 1.044 293 V CA -0.977 61.336 62.300 0.022 0.000 1.026 293 V CB 0.305 32.153 31.823 0.041 0.000 0.981 293 V HN 0.668 nan 8.190 nan 0.000 0.480 294 P HA 0.214 nan 4.420 nan 0.000 0.276 294 P C -0.963 176.493 177.300 0.260 0.000 1.244 294 P CA -0.460 62.733 63.100 0.155 0.000 0.801 294 P CB 0.602 32.333 31.700 0.052 0.000 1.006 295 H N 1.649 120.853 119.070 0.223 0.000 2.820 295 H HA 0.279 4.832 4.556 -0.004 0.000 0.278 295 H C -0.042 175.431 175.328 0.242 0.000 1.142 295 H CA -0.140 56.012 56.048 0.173 0.000 1.346 295 H CB -0.277 29.552 29.762 0.111 0.000 1.438 295 H HN 0.103 nan 8.280 nan 0.000 0.473 296 L N 0.000 121.218 121.223 -0.008 0.000 2.949 296 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 296 L CA 0.000 54.905 54.840 0.108 0.000 0.813 296 L CB 0.000 42.159 42.059 0.167 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502