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 2pif_1_B DATA FIRST_RESID 7 DATA SEQUENCE ARQSAIAAAR EARGTYRNGL VTPTAGVAPG XTQANLIALP RDWAYDFLLY DATA SEQUENCE AQRNPKACPI LDVSDAGSPT TLLAEGSDLR TDIPXYRIWR DGKLAEEVSD DATA SEQUENCE ATQAWAEHDD XVAFLIGCSF TFETPLQEAG IEVRHITDGC NVPXYRTNRA DATA SEQUENCE CRPAGRLHGE XVVSXRPIPA DRVAEASAIS GRXXXXHGAP VHIGEPGRLG DATA SEQUENCE INDLSRPDFG DAVSIKPGEV PVFWACGVTP QAAVXASGVP FAITHSPGYX DATA SEQUENCE FITDVPD 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.576 177.584 -0.013 0.000 1.274 7 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 7 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 8 R N 0.864 121.357 120.500 -0.011 0.000 2.421 8 R HA 0.325 4.665 4.340 -0.000 0.000 0.305 8 R C 0.578 176.871 176.300 -0.011 0.000 1.039 8 R CA 1.105 57.199 56.100 -0.010 0.000 1.003 8 R CB -0.026 30.269 30.300 -0.009 0.000 0.959 8 R HN 0.850 nan 8.270 nan 0.000 0.427 9 Q N 0.692 120.485 119.800 -0.012 0.000 2.181 9 Q HA -0.351 3.989 4.340 -0.000 0.000 0.148 9 Q C 1.337 177.327 176.000 -0.017 0.000 1.049 9 Q CA 2.135 57.930 55.803 -0.013 0.000 1.352 9 Q CB -1.431 27.300 28.738 -0.011 0.000 1.359 9 Q HN 0.744 nan 8.270 nan 0.000 0.917 10 S N 0.206 115.895 115.700 -0.017 0.000 2.365 10 S HA -0.223 4.246 4.470 -0.000 0.000 0.225 10 S C 1.992 176.577 174.600 -0.025 0.000 1.039 10 S CA 1.527 59.715 58.200 -0.020 0.000 1.033 10 S CB -0.500 62.689 63.200 -0.018 0.000 0.887 10 S HN 0.657 nan 8.310 nan 0.000 0.447 11 A N 2.013 124.818 122.820 -0.024 0.000 1.883 11 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 11 A C 2.221 179.784 177.584 -0.035 0.000 1.186 11 A CA 1.809 53.829 52.037 -0.028 0.000 0.624 11 A CB -0.918 18.067 19.000 -0.025 0.000 0.822 11 A HN 0.686 nan 8.150 nan 0.000 0.444 12 I N -2.719 117.832 120.570 -0.032 0.000 2.676 12 I HA 0.020 4.190 4.170 -0.000 0.000 0.259 12 I C 2.234 178.326 176.117 -0.041 0.000 1.194 12 I CA 1.370 62.648 61.300 -0.037 0.000 1.473 12 I CB -0.246 37.738 38.000 -0.027 0.000 1.096 12 I HN 0.210 nan 8.210 nan 0.000 0.443 13 A N 1.714 124.512 122.820 -0.036 0.000 1.873 13 A HA 0.010 4.329 4.320 -0.000 0.000 0.215 13 A C 2.606 180.160 177.584 -0.049 0.000 1.186 13 A CA 1.722 53.736 52.037 -0.037 0.000 0.616 13 A CB -1.158 17.824 19.000 -0.030 0.000 0.823 13 A HN 0.591 nan 8.150 nan 0.000 0.442 14 A N -0.113 122.678 122.820 -0.049 0.000 1.940 14 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 14 A C 2.471 180.008 177.584 -0.078 0.000 1.176 14 A CA 2.242 54.243 52.037 -0.059 0.000 0.631 14 A CB -0.965 18.006 19.000 -0.048 0.000 0.814 14 A HN 1.055 nan 8.150 nan 0.000 0.446 15 A N -0.340 122.434 122.820 -0.076 0.000 1.877 15 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 15 A C 2.270 179.788 177.584 -0.109 0.000 1.186 15 A CA 1.429 53.407 52.037 -0.098 0.000 0.620 15 A CB -0.490 18.449 19.000 -0.102 0.000 0.822 15 A HN 0.523 nan 8.150 nan 0.000 0.443 16 R N -0.667 119.783 120.500 -0.083 0.000 2.080 16 R HA -0.181 4.158 4.340 -0.000 0.000 0.236 16 R C 2.330 178.575 176.300 -0.092 0.000 1.137 16 R CA 1.650 57.708 56.100 -0.070 0.000 0.943 16 R CB -0.474 29.799 30.300 -0.045 0.000 0.846 16 R HN 0.791 nan 8.270 nan 0.000 0.431 17 E N 0.455 120.597 120.200 -0.097 0.000 2.033 17 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 17 E C 1.983 178.463 176.600 -0.200 0.000 1.011 17 E CA 1.440 57.770 56.400 -0.116 0.000 0.815 17 E CB -0.087 29.556 29.700 -0.096 0.000 0.755 17 E HN 0.349 nan 8.360 nan 0.000 0.451 18 A N 1.443 124.114 122.820 -0.249 0.000 1.873 18 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 18 A C 2.180 179.312 177.584 -0.754 0.000 1.193 18 A CA 1.896 53.639 52.037 -0.489 0.000 0.629 18 A CB -0.672 18.135 19.000 -0.322 0.000 0.826 18 A HN 0.235 nan 8.150 nan 0.000 0.447 19 R N -1.035 119.263 120.500 -0.337 0.000 2.127 19 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 19 R C 2.362 178.603 176.300 -0.098 0.000 1.134 19 R CA 1.030 57.067 56.100 -0.104 0.000 0.975 19 R CB -0.637 29.669 30.300 0.011 0.000 0.865 19 R HN 0.576 nan 8.270 nan 0.000 0.447 20 G N 0.777 109.492 108.800 -0.142 0.000 2.421 20 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 20 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 20 G C 1.579 176.423 174.900 -0.093 0.000 1.171 20 G CA 1.472 46.522 45.100 -0.084 0.000 0.775 20 G HN 0.458 nan 8.290 nan 0.000 0.543 21 T N -1.344 113.089 114.554 -0.201 0.000 2.788 21 T HA -0.181 4.168 4.350 -0.000 0.000 0.268 21 T C 2.141 176.834 174.700 -0.012 0.000 1.044 21 T CA 1.477 63.493 62.100 -0.139 0.000 1.139 21 T CB -0.494 68.255 68.868 -0.198 0.000 0.867 21 T HN 0.286 nan 8.240 nan 0.000 0.454 22 Y N 1.724 122.045 120.300 0.035 0.000 2.293 22 Y HA 0.212 4.762 4.550 -0.000 0.000 0.291 22 Y C 2.832 178.768 175.900 0.060 0.000 1.137 22 Y CA 0.045 58.173 58.100 0.047 0.000 1.202 22 Y CB -0.824 37.671 38.460 0.059 0.000 0.990 22 Y HN 0.225 nan 8.280 nan 0.000 0.537 23 R N 0.628 121.238 120.500 0.183 0.000 2.075 23 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 23 R C 0.996 177.351 176.300 0.091 0.000 1.126 23 R CA 1.344 57.521 56.100 0.128 0.000 0.963 23 R CB -0.155 30.194 30.300 0.082 0.000 0.858 23 R HN 0.222 nan 8.270 nan 0.000 0.435 24 N N -0.011 118.730 118.700 0.069 0.000 2.413 24 N HA 0.026 4.766 4.740 -0.000 0.000 0.207 24 N C 0.372 175.919 175.510 0.061 0.000 1.206 24 N CA 1.053 54.133 53.050 0.049 0.000 0.832 24 N CB 0.989 39.491 38.487 0.025 0.000 1.037 24 N HN 0.554 nan 8.380 nan 0.000 0.467 25 G N 0.377 109.230 108.800 0.090 0.000 2.157 25 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 25 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 25 G C -0.046 174.909 174.900 0.093 0.000 0.979 25 G CA -0.193 44.957 45.100 0.083 0.000 0.650 25 G HN 0.335 nan 8.290 nan 0.000 0.529 26 L N 1.123 122.428 121.223 0.136 0.000 2.426 26 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 26 L C 0.217 177.196 176.870 0.181 0.000 1.169 26 L CA -0.359 54.577 54.840 0.159 0.000 0.836 26 L CB 1.610 43.779 42.059 0.184 0.000 1.112 26 L HN 0.176 nan 8.230 nan 0.000 0.465 27 V N 4.494 124.473 119.914 0.108 0.000 2.447 27 V HA 0.630 4.750 4.120 -0.000 0.000 0.292 27 V C -0.220 175.937 176.094 0.106 0.000 1.021 27 V CA -0.343 61.968 62.300 0.019 0.000 0.850 27 V CB 1.401 33.174 31.823 -0.084 0.000 1.005 27 V HN 0.910 nan 8.190 nan 0.000 0.426 28 T N 6.017 120.692 114.554 0.201 0.000 2.942 28 T HA 0.512 4.862 4.350 -0.000 0.000 0.327 28 T C -3.063 171.818 174.700 0.302 0.000 1.360 28 T CA -1.244 61.021 62.100 0.275 0.000 1.055 28 T CB 2.455 71.453 68.868 0.216 0.000 1.261 28 T HN 0.339 nan 8.240 nan 0.000 0.485 29 P HA 0.139 nan 4.420 nan 0.000 0.264 29 P C 0.404 177.642 177.300 -0.103 0.000 1.179 29 P CA 0.264 63.211 63.100 -0.254 0.000 0.763 29 P CB 0.441 32.025 31.700 -0.193 0.000 0.806 30 T N 1.176 115.622 114.554 -0.179 0.000 3.081 30 T HA 0.198 4.547 4.350 -0.000 0.000 0.250 30 T C 0.705 175.385 174.700 -0.033 0.000 1.100 30 T CA -0.003 62.065 62.100 -0.053 0.000 1.038 30 T CB -0.320 68.494 68.868 -0.090 0.000 0.962 30 T HN 0.489 nan 8.240 nan 0.000 0.516 31 A N 0.013 122.792 122.820 -0.068 0.000 2.520 31 A HA 0.509 4.829 4.320 -0.000 0.000 0.245 31 A C 1.684 179.264 177.584 -0.008 0.000 1.072 31 A CA 0.431 52.447 52.037 -0.034 0.000 0.761 31 A CB -0.601 18.381 19.000 -0.029 0.000 1.004 31 A HN 0.728 nan 8.150 nan 0.000 0.499 32 G N 0.830 109.627 108.800 -0.005 0.000 2.363 32 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.238 32 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.238 32 G C 0.724 175.624 174.900 0.000 0.000 1.062 32 G CA 0.447 45.545 45.100 -0.003 0.000 0.629 32 G HN 2.079 nan 8.290 nan 0.000 0.514 33 V N 1.297 121.220 119.914 0.014 0.000 2.811 33 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 33 V C 1.432 177.526 176.094 -0.001 0.000 1.063 33 V CA 1.131 63.443 62.300 0.019 0.000 1.088 33 V CB 0.838 32.702 31.823 0.068 0.000 0.982 33 V HN 2.427 nan 8.190 nan 0.000 0.485 34 A N 5.118 127.928 122.820 -0.017 0.000 2.466 34 A HA -0.089 4.231 4.320 -0.000 0.000 0.295 34 A C -1.266 176.300 177.584 -0.031 0.000 1.465 34 A CA 0.465 52.483 52.037 -0.032 0.000 0.744 34 A CB -2.305 16.669 19.000 -0.044 0.000 1.098 34 A HN 0.963 nan 8.150 nan 0.000 0.402 35 P HA 0.405 nan 4.420 nan 0.000 0.264 35 P C 0.795 178.079 177.300 -0.028 0.000 1.193 35 P CA 1.640 64.725 63.100 -0.026 0.000 0.763 35 P CB 0.615 32.301 31.700 -0.023 0.000 0.810 39 Q N 1.081 120.848 119.800 -0.055 0.000 2.235 39 Q HA 0.833 5.173 4.340 -0.000 0.000 0.256 39 Q C -0.555 175.424 176.000 -0.035 0.000 0.951 39 Q CA -0.967 54.800 55.803 -0.060 0.000 0.890 39 Q CB 2.317 31.015 28.738 -0.068 0.000 1.279 39 Q HN 0.812 nan 8.270 nan 0.000 0.444 40 A N 2.391 125.212 122.820 0.001 0.000 2.469 40 A HA 0.564 4.884 4.320 -0.000 0.000 0.299 40 A C -0.858 176.645 177.584 -0.134 0.000 1.098 40 A CA -0.877 51.159 52.037 -0.002 0.000 0.737 40 A CB 1.205 20.268 19.000 0.105 0.000 1.312 40 A HN 0.761 nan 8.150 nan 0.000 0.414 41 N N -0.158 118.424 118.700 -0.196 0.000 2.493 41 N HA 0.532 5.272 4.740 -0.000 0.000 0.275 41 N C -1.097 174.317 175.510 -0.160 0.000 1.186 41 N CA -0.157 52.618 53.050 -0.458 0.000 0.978 41 N CB 1.885 40.295 38.487 -0.127 0.000 1.184 41 N HN 0.620 nan 8.380 nan 0.000 0.487 42 L N 0.933 122.137 121.223 -0.032 0.000 2.422 42 L HA 0.681 5.020 4.340 -0.000 0.000 0.264 42 L C -1.430 175.525 176.870 0.141 0.000 0.984 42 L CA -0.643 54.272 54.840 0.126 0.000 0.819 42 L CB 2.084 44.247 42.059 0.175 0.000 1.330 42 L HN 0.553 nan 8.230 nan 0.000 0.410 43 I N 4.072 124.668 120.570 0.043 0.000 2.571 43 I HA 0.709 4.879 4.170 -0.000 0.000 0.286 43 I C -1.355 174.716 176.117 -0.076 0.000 1.134 43 I CA -0.293 60.920 61.300 -0.146 0.000 1.052 43 I CB 1.678 39.376 38.000 -0.503 0.000 1.237 43 I HN 0.794 nan 8.210 nan 0.000 0.435 44 A N 8.348 131.074 122.820 -0.156 0.000 2.318 44 A HA 0.878 5.198 4.320 -0.000 0.000 0.317 44 A C -1.442 175.950 177.584 -0.320 0.000 1.159 44 A CA -0.437 51.465 52.037 -0.225 0.000 0.799 44 A CB 1.081 19.751 19.000 -0.551 0.000 1.194 44 A HN 0.690 nan 8.150 nan 0.000 0.479 45 L N 2.406 123.538 121.223 -0.151 0.000 2.350 45 L HA 0.526 4.865 4.340 -0.000 0.000 0.260 45 L C -2.563 174.283 176.870 -0.040 0.000 1.015 45 L CA -2.399 52.366 54.840 -0.125 0.000 0.821 45 L CB 2.824 44.868 42.059 -0.024 0.000 1.370 45 L HN 0.392 nan 8.230 nan 0.000 0.416 46 P HA 0.165 nan 4.420 nan 0.000 0.275 46 P C 0.088 177.471 177.300 0.139 0.000 1.227 46 P CA -0.327 62.770 63.100 -0.006 0.000 0.781 46 P CB 0.845 32.470 31.700 -0.125 0.000 0.906 47 R N 2.795 123.376 120.500 0.135 0.000 2.159 47 R HA -0.321 4.019 4.340 -0.000 0.000 0.252 47 R C 1.509 177.910 176.300 0.170 0.000 1.144 47 R CA 2.510 58.703 56.100 0.155 0.000 0.961 47 R CB -0.699 29.673 30.300 0.120 0.000 0.877 47 R HN 0.491 nan 8.270 nan 0.000 0.444 48 D N -1.126 119.360 120.400 0.143 0.000 2.149 48 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 48 D C 1.287 177.597 176.300 0.017 0.000 0.990 48 D CA 1.461 55.501 54.000 0.066 0.000 0.839 48 D CB -0.114 40.710 40.800 0.040 0.000 0.948 48 D HN 0.394 nan 8.370 nan 0.000 0.460 49 W N 0.115 121.456 121.300 0.068 0.000 2.942 49 W HA 0.411 5.071 4.660 -0.000 0.000 0.263 49 W C 2.253 178.827 176.519 0.092 0.000 1.296 49 W CA 0.443 57.819 57.345 0.051 0.000 1.504 49 W CB -0.136 29.307 29.460 -0.028 0.000 1.096 49 W HN -0.017 nan 8.180 nan 0.000 0.639 50 A N -0.512 122.511 122.820 0.339 0.000 1.972 50 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 50 A C 1.660 179.452 177.584 0.347 0.000 1.169 50 A CA 1.520 53.806 52.037 0.416 0.000 0.635 50 A CB -1.142 18.136 19.000 0.463 0.000 0.810 50 A HN 0.446 nan 8.150 nan 0.000 0.446 51 Y N 1.188 121.583 120.300 0.158 0.000 2.145 51 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 51 Y C 2.026 177.957 175.900 0.051 0.000 1.145 51 Y CA 1.997 60.150 58.100 0.089 0.000 1.148 51 Y CB -0.242 38.224 38.460 0.010 0.000 0.981 51 Y HN 0.409 nan 8.280 nan 0.000 0.507 52 D N -0.502 119.916 120.400 0.030 0.000 2.123 52 D HA -0.242 4.398 4.640 -0.000 0.000 0.196 52 D C 1.973 178.237 176.300 -0.060 0.000 0.992 52 D CA 1.871 55.843 54.000 -0.047 0.000 0.833 52 D CB -0.528 40.264 40.800 -0.014 0.000 0.954 52 D HN 0.417 nan 8.370 nan 0.000 0.455 53 F N 1.496 121.356 119.950 -0.150 0.000 2.163 53 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 53 F C 2.128 177.768 175.800 -0.267 0.000 1.094 53 F CA 0.456 58.307 58.000 -0.248 0.000 1.290 53 F CB -0.346 38.363 39.000 -0.485 0.000 1.017 53 F HN -0.162 nan 8.300 nan 0.000 0.483 54 L N 0.257 121.292 121.223 -0.313 0.000 2.042 54 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 54 L C 2.132 178.816 176.870 -0.310 0.000 1.076 54 L CA 1.711 56.429 54.840 -0.203 0.000 0.749 54 L CB -1.183 40.956 42.059 0.133 0.000 0.893 54 L HN 0.332 nan 8.230 nan 0.000 0.432 55 L N -1.964 119.036 121.223 -0.373 0.000 2.156 55 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 55 L C 2.266 179.016 176.870 -0.200 0.000 1.095 55 L CA 1.512 56.158 54.840 -0.324 0.000 0.770 55 L CB -0.863 40.930 42.059 -0.445 0.000 0.914 55 L HN 0.397 nan 8.230 nan 0.000 0.439 56 Y N 0.116 120.184 120.300 -0.386 0.000 2.242 56 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 56 Y C 2.369 178.025 175.900 -0.407 0.000 1.137 56 Y CA 1.292 59.186 58.100 -0.342 0.000 1.181 56 Y CB -0.521 37.738 38.460 -0.336 0.000 0.989 56 Y HN 0.254 nan 8.280 nan 0.000 0.527 57 A N 0.136 122.640 122.820 -0.526 0.000 1.897 57 A HA -0.208 4.111 4.320 -0.000 0.000 0.215 57 A C 2.085 179.500 177.584 -0.281 0.000 1.181 57 A CA 1.661 53.407 52.037 -0.486 0.000 0.620 57 A CB -0.844 17.835 19.000 -0.535 0.000 0.821 57 A HN 0.574 nan 8.150 nan 0.000 0.443 58 Q N 0.173 119.842 119.800 -0.219 0.000 2.226 58 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 58 Q C 1.738 177.659 176.000 -0.132 0.000 0.975 58 Q CA 1.972 57.694 55.803 -0.135 0.000 0.866 58 Q CB -0.410 28.266 28.738 -0.103 0.000 0.915 58 Q HN 0.631 nan 8.270 nan 0.000 0.440 59 R N -0.246 120.150 120.500 -0.173 0.000 2.246 59 R HA 0.191 4.531 4.340 -0.000 0.000 0.199 59 R C 0.042 176.222 176.300 -0.200 0.000 0.984 59 R CA 0.601 56.609 56.100 -0.154 0.000 1.015 59 R CB 0.361 30.584 30.300 -0.128 0.000 0.930 59 R HN 0.265 nan 8.270 nan 0.000 0.475 60 N N 0.761 119.289 118.700 -0.288 0.000 2.723 60 N HA 0.108 4.848 4.740 -0.000 0.000 0.290 60 N C -2.257 173.096 175.510 -0.261 0.000 1.882 60 N CA -0.966 51.899 53.050 -0.308 0.000 0.851 60 N CB 1.498 39.685 38.487 -0.499 0.000 1.234 60 N HN 0.021 nan 8.380 nan 0.000 0.491 61 P HA -0.144 nan 4.420 nan 0.000 0.216 61 P C 1.015 178.099 177.300 -0.361 0.000 1.150 61 P CA 1.241 64.257 63.100 -0.141 0.000 0.837 61 P CB 0.633 32.336 31.700 0.005 0.000 0.786 62 K N 0.004 120.134 120.400 -0.449 0.000 2.155 62 K HA 0.052 4.371 4.320 -0.000 0.000 0.203 62 K C 2.259 178.681 176.600 -0.297 0.000 1.052 62 K CA 1.432 57.361 56.287 -0.596 0.000 0.948 62 K CB -1.022 31.285 32.500 -0.321 0.000 0.728 62 K HN 0.089 nan 8.250 nan 0.000 0.448 63 A N -0.695 122.002 122.820 -0.206 0.000 1.984 63 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 63 A C 0.704 178.234 177.584 -0.090 0.000 1.173 63 A CA 0.648 52.613 52.037 -0.119 0.000 0.673 63 A CB 0.085 19.005 19.000 -0.133 0.000 0.830 63 A HN 0.315 nan 8.150 nan 0.000 0.453 64 C N 1.530 120.751 119.300 -0.133 0.000 3.273 64 C HA 0.369 4.829 4.460 -0.000 0.000 0.227 64 C C -2.726 172.241 174.990 -0.039 0.000 1.409 64 C CA -1.636 57.343 59.018 -0.065 0.000 1.516 64 C CB 0.109 27.766 27.740 -0.138 0.000 1.853 64 C HN 0.390 nan 8.230 nan 0.000 0.472 65 P HA 0.228 nan 4.420 nan 0.000 0.276 65 P C -0.334 177.013 177.300 0.078 0.000 1.264 65 P CA 0.559 63.708 63.100 0.081 0.000 0.769 65 P CB 0.759 32.554 31.700 0.158 0.000 0.840 66 I N 4.545 125.162 120.570 0.078 0.000 2.452 66 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 66 I C 1.891 178.053 176.117 0.076 0.000 1.079 66 I CA -0.204 61.165 61.300 0.115 0.000 1.387 66 I CB 0.829 38.914 38.000 0.141 0.000 1.404 66 I HN 0.289 nan 8.210 nan 0.000 0.522 67 L N 4.578 125.851 121.223 0.084 0.000 2.168 67 L HA 0.156 4.496 4.340 -0.000 0.000 0.203 67 L C 0.312 177.216 176.870 0.058 0.000 1.078 67 L CA 0.943 55.816 54.840 0.055 0.000 0.780 67 L CB 0.094 42.192 42.059 0.064 0.000 0.939 67 L HN 0.655 nan 8.230 nan 0.000 0.451 68 D N -2.461 117.983 120.400 0.074 0.000 2.622 68 D HA 0.438 5.078 4.640 -0.000 0.000 0.255 68 D C -1.537 174.764 176.300 0.002 0.000 1.246 68 D CA -0.240 53.783 54.000 0.039 0.000 0.795 68 D CB 2.364 43.186 40.800 0.037 0.000 1.369 68 D HN -0.310 nan 8.370 nan 0.000 0.425 69 V N 1.640 121.512 119.914 -0.070 0.000 2.623 69 V HA 0.526 4.646 4.120 -0.000 0.000 0.304 69 V C 0.060 176.051 176.094 -0.172 0.000 1.054 69 V CA -0.879 61.278 62.300 -0.239 0.000 0.882 69 V CB 1.430 33.082 31.823 -0.285 0.000 1.002 69 V HN 0.687 nan 8.190 nan 0.000 0.424 70 S N 2.860 118.452 115.700 -0.180 0.000 2.617 70 S HA 0.418 4.888 4.470 -0.000 0.000 0.269 70 S C -0.266 174.292 174.600 -0.069 0.000 1.292 70 S CA -0.799 57.353 58.200 -0.079 0.000 1.010 70 S CB 0.903 64.094 63.200 -0.016 0.000 0.944 70 S HN 0.674 nan 8.310 nan 0.000 0.536 71 D N 1.263 121.650 120.400 -0.020 0.000 2.362 71 D HA 0.366 5.006 4.640 -0.000 0.000 0.242 71 D C 0.429 176.745 176.300 0.026 0.000 1.132 71 D CA 0.124 54.124 54.000 -0.000 0.000 0.907 71 D CB 0.620 41.428 40.800 0.013 0.000 1.195 71 D HN 0.855 nan 8.370 nan 0.000 0.429 72 A N 0.399 123.243 122.820 0.039 0.000 2.520 72 A HA 0.439 4.759 4.320 -0.000 0.000 0.245 72 A C 1.371 179.012 177.584 0.095 0.000 1.072 72 A CA 0.519 52.598 52.037 0.071 0.000 0.761 72 A CB -0.212 18.831 19.000 0.073 0.000 1.004 72 A HN 0.853 nan 8.150 nan 0.000 0.499 73 G N 0.863 109.751 108.800 0.147 0.000 2.143 73 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.249 73 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.249 73 G C 0.318 175.300 174.900 0.137 0.000 0.981 73 G CA 0.627 45.824 45.100 0.161 0.000 0.665 73 G HN 1.913 nan 8.290 nan 0.000 0.528 74 S N 0.715 116.494 115.700 0.132 0.000 2.659 74 S HA 0.695 5.165 4.470 -0.000 0.000 0.312 74 S C -1.523 173.090 174.600 0.022 0.000 1.114 74 S CA -0.794 57.439 58.200 0.055 0.000 1.063 74 S CB 2.042 65.259 63.200 0.028 0.000 0.996 74 S HN 0.100 nan 8.310 nan 0.000 0.478 75 P HA 0.143 nan 4.420 nan 0.000 0.255 75 P C 0.242 177.404 177.300 -0.231 0.000 1.427 75 P CA -0.023 62.862 63.100 -0.358 0.000 0.863 75 P CB -0.554 30.784 31.700 -0.603 0.000 1.444 76 T N -3.586 110.899 114.554 -0.114 0.000 2.948 76 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 76 T C -0.449 174.217 174.700 -0.057 0.000 1.019 76 T CA -0.679 61.375 62.100 -0.078 0.000 1.013 76 T CB 1.951 70.796 68.868 -0.038 0.000 1.117 76 T HN -0.057 nan 8.240 nan 0.000 0.533 77 T N 0.204 114.744 114.554 -0.024 0.000 3.041 77 T HA 0.391 4.740 4.350 -0.000 0.000 0.321 77 T C 0.745 175.474 174.700 0.048 0.000 1.184 77 T CA -0.874 61.228 62.100 0.003 0.000 1.050 77 T CB 0.935 69.796 68.868 -0.011 0.000 1.159 77 T HN 0.598 nan 8.240 nan 0.000 0.469 78 L N 3.965 125.213 121.223 0.042 0.000 2.362 78 L HA 0.091 4.431 4.340 -0.000 0.000 0.219 78 L C 2.211 179.123 176.870 0.070 0.000 1.134 78 L CA 0.792 55.660 54.840 0.047 0.000 0.807 78 L CB -0.437 41.642 42.059 0.032 0.000 0.927 78 L HN 0.631 nan 8.230 nan 0.000 0.447 79 L N 0.076 121.362 121.223 0.105 0.000 2.456 79 L HA 0.023 4.363 4.340 -0.000 0.000 0.224 79 L C 0.820 177.777 176.870 0.146 0.000 1.148 79 L CA 0.152 55.071 54.840 0.133 0.000 0.825 79 L CB -0.241 41.935 42.059 0.194 0.000 0.937 79 L HN 0.267 nan 8.230 nan 0.000 0.450 80 A N 0.082 123.003 122.820 0.167 0.000 2.604 80 A HA 0.221 4.541 4.320 -0.000 0.000 0.285 80 A C -0.412 177.242 177.584 0.116 0.000 1.095 80 A CA -0.608 51.516 52.037 0.146 0.000 0.842 80 A CB 0.519 19.663 19.000 0.239 0.000 1.385 80 A HN 0.016 nan 8.150 nan 0.000 0.404 81 E N 1.517 121.757 120.200 0.066 0.000 2.415 81 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 81 E C 1.279 177.907 176.600 0.046 0.000 0.995 81 E CA 1.662 58.090 56.400 0.047 0.000 0.915 81 E CB 0.572 30.289 29.700 0.029 0.000 0.951 81 E HN 1.905 nan 8.360 nan 0.000 0.449 82 G N 3.558 112.381 108.800 0.039 0.000 2.205 82 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 82 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 82 G C 0.316 175.246 174.900 0.049 0.000 0.980 82 G CA 0.692 45.811 45.100 0.032 0.000 0.632 82 G HN 0.885 nan 8.290 nan 0.000 0.533 83 S N -0.144 115.610 115.700 0.090 0.000 2.592 83 S HA 0.559 5.029 4.470 -0.000 0.000 0.271 83 S C -0.512 174.128 174.600 0.067 0.000 1.326 83 S CA 0.116 58.403 58.200 0.145 0.000 1.024 83 S CB 2.371 65.776 63.200 0.342 0.000 0.921 83 S HN 0.326 nan 8.310 nan 0.000 0.527 84 D N 1.318 121.748 120.400 0.050 0.000 2.593 84 D HA 0.297 4.937 4.640 -0.000 0.000 0.251 84 D C 0.840 177.072 176.300 -0.113 0.000 1.140 84 D CA -0.567 53.389 54.000 -0.072 0.000 0.855 84 D CB 1.405 42.160 40.800 -0.075 0.000 1.267 84 D HN 0.586 nan 8.370 nan 0.000 0.532 85 L N 3.064 124.116 121.223 -0.286 0.000 2.201 85 L HA -0.072 4.267 4.340 -0.000 0.000 0.212 85 L C 2.033 178.728 176.870 -0.291 0.000 1.105 85 L CA 0.789 55.440 54.840 -0.315 0.000 0.775 85 L CB -0.007 41.836 42.059 -0.360 0.000 0.913 85 L HN 0.196 nan 8.230 nan 0.000 0.440 86 R N -0.631 119.510 120.500 -0.597 0.000 2.235 86 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 86 R C 1.825 177.981 176.300 -0.239 0.000 1.059 86 R CA 1.505 57.196 56.100 -0.683 0.000 0.997 86 R CB -0.294 29.544 30.300 -0.770 0.000 0.884 86 R HN 0.452 nan 8.270 nan 0.000 0.462 87 T N -4.783 109.777 114.554 0.011 0.000 2.993 87 T HA 0.114 4.464 4.350 -0.000 0.000 0.260 87 T C 0.711 175.585 174.700 0.289 0.000 0.939 87 T CA -0.345 61.864 62.100 0.180 0.000 0.886 87 T CB 0.272 69.185 68.868 0.074 0.000 1.209 87 T HN -0.159 nan 8.240 nan 0.000 0.518 88 D N 1.443 122.022 120.400 0.299 0.000 2.349 88 D HA 0.294 4.934 4.640 -0.000 0.000 0.224 88 D C 0.300 176.846 176.300 0.409 0.000 1.029 88 D CA 0.153 54.376 54.000 0.372 0.000 0.879 88 D CB 0.118 41.168 40.800 0.417 0.000 0.906 88 D HN 0.543 nan 8.370 nan 0.000 0.528 89 I N 1.237 121.959 120.570 0.253 0.000 2.392 89 I HA 0.239 4.409 4.170 -0.000 0.000 0.295 89 I C -2.023 173.898 176.117 -0.327 0.000 0.985 89 I CA -2.358 58.887 61.300 -0.091 0.000 1.221 89 I CB 1.717 39.532 38.000 -0.308 0.000 1.366 89 I HN -0.342 nan 8.210 nan 0.000 0.467 93 R N 2.151 122.724 120.500 0.122 0.000 2.388 93 R HA 0.572 4.912 4.340 -0.000 0.000 0.314 93 R C -1.414 174.777 176.300 -0.181 0.000 0.959 93 R CA -0.765 55.255 56.100 -0.132 0.000 0.851 93 R CB 1.149 31.351 30.300 -0.164 0.000 1.168 93 R HN 0.374 nan 8.270 nan 0.000 0.472 94 I N 3.112 123.530 120.570 -0.254 0.000 2.371 94 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 94 I C -0.221 175.691 176.117 -0.341 0.000 1.028 94 I CA -0.870 60.306 61.300 -0.207 0.000 1.345 94 I CB 0.316 38.267 38.000 -0.081 0.000 1.407 94 I HN 0.439 nan 8.210 nan 0.000 0.501 95 W N 6.308 127.429 121.300 -0.297 0.000 2.606 95 W HA 0.667 5.326 4.660 -0.000 0.000 0.332 95 W C 0.035 176.443 176.519 -0.186 0.000 1.052 95 W CA -0.626 56.581 57.345 -0.230 0.000 1.223 95 W CB 1.222 30.520 29.460 -0.269 0.000 1.383 95 W HN 0.254 nan 8.180 nan 0.000 0.524 96 R N 1.527 122.107 120.500 0.133 0.000 2.515 96 R HA 0.212 4.552 4.340 -0.000 0.000 0.291 96 R C -1.296 175.047 176.300 0.072 0.000 1.046 96 R CA -0.925 55.250 56.100 0.126 0.000 0.914 96 R CB 1.600 31.978 30.300 0.130 0.000 1.191 96 R HN 0.574 nan 8.270 nan 0.000 0.435 97 D N 2.077 122.493 120.400 0.027 0.000 2.689 97 D HA -0.154 4.486 4.640 -0.000 0.000 0.237 97 D C 0.534 176.832 176.300 -0.003 0.000 1.148 97 D CA 1.819 55.815 54.000 -0.006 0.000 0.656 97 D CB -0.589 40.222 40.800 0.018 0.000 1.050 97 D HN 1.027 nan 8.370 nan 0.000 0.426 98 G N 0.125 108.911 108.800 -0.024 0.000 2.393 98 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.299 98 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.299 98 G C 0.851 175.832 174.900 0.135 0.000 0.990 98 G CA 1.038 46.141 45.100 0.004 0.000 1.118 98 G HN 0.565 nan 8.290 nan 0.000 0.513 99 K N -1.281 119.259 120.400 0.234 0.000 2.598 99 K HA 0.338 4.658 4.320 -0.000 0.000 0.214 99 K C 0.373 177.021 176.600 0.080 0.000 1.575 99 K CA -0.021 56.367 56.287 0.169 0.000 1.042 99 K CB 0.860 33.398 32.500 0.063 0.000 1.338 99 K HN 1.102 nan 8.250 nan 0.000 0.590 100 L N 0.450 121.665 121.223 -0.013 0.000 2.219 100 L HA -0.169 4.170 4.340 -0.000 0.000 0.644 100 L C 0.009 176.686 176.870 -0.322 0.000 1.007 100 L CA 0.571 55.060 54.840 -0.585 0.000 1.349 100 L CB -1.079 40.397 42.059 -0.973 0.000 2.072 100 L HN 0.195 nan 8.230 nan 0.000 0.986 101 A N 3.814 126.489 122.820 -0.241 0.000 1.997 101 A HA 0.494 4.814 4.320 -0.000 0.000 0.212 101 A C 0.668 178.168 177.584 -0.140 0.000 1.178 101 A CA 1.337 53.294 52.037 -0.132 0.000 0.698 101 A CB -0.014 18.959 19.000 -0.045 0.000 0.842 101 A HN 1.022 nan 8.150 nan 0.000 0.458 102 E N -1.352 118.734 120.200 -0.190 0.000 2.409 102 E HA 0.496 4.846 4.350 -0.000 0.000 0.280 102 E C -1.770 174.735 176.600 -0.159 0.000 1.079 102 E CA -0.856 55.459 56.400 -0.140 0.000 0.840 102 E CB 0.632 30.292 29.700 -0.068 0.000 1.309 102 E HN 0.128 nan 8.360 nan 0.000 0.447 103 E N 0.838 120.971 120.200 -0.112 0.000 2.199 103 E HA 0.524 4.874 4.350 -0.000 0.000 0.265 103 E C -1.524 175.055 176.600 -0.036 0.000 0.882 103 E CA -0.938 55.409 56.400 -0.089 0.000 0.759 103 E CB 2.880 32.510 29.700 -0.116 0.000 1.148 103 E HN 0.300 nan 8.360 nan 0.000 0.412 104 V N 2.143 122.075 119.914 0.030 0.000 3.040 104 V HA 0.241 4.361 4.120 -0.000 0.000 0.312 104 V C 0.679 176.853 176.094 0.133 0.000 1.115 104 V CA -0.174 62.165 62.300 0.065 0.000 0.998 104 V CB 2.223 34.095 31.823 0.082 0.000 1.042 104 V HN 0.821 nan 8.190 nan 0.000 0.433 105 S N 1.928 117.681 115.700 0.089 0.000 2.562 105 S HA 0.137 4.607 4.470 -0.000 0.000 0.221 105 S C 0.244 174.996 174.600 0.252 0.000 0.975 105 S CA 0.570 58.826 58.200 0.093 0.000 0.918 105 S CB -0.116 63.101 63.200 0.028 0.000 0.772 105 S HN 0.825 nan 8.310 nan 0.000 0.531 106 D N 0.304 120.847 120.400 0.238 0.000 2.736 106 D HA 0.593 5.232 4.640 -0.000 0.000 0.243 106 D C 0.043 176.344 176.300 0.001 0.000 1.304 106 D CA -0.357 53.739 54.000 0.160 0.000 0.934 106 D CB 1.645 42.494 40.800 0.083 0.000 1.382 106 D HN 0.037 nan 8.370 nan 0.000 0.571 107 A N 2.791 125.406 122.820 -0.342 0.000 2.251 107 A HA 0.085 4.405 4.320 -0.000 0.000 0.209 107 A C 1.800 179.377 177.584 -0.011 0.000 1.187 107 A CA 0.528 52.378 52.037 -0.312 0.000 0.823 107 A CB -0.195 18.327 19.000 -0.797 0.000 0.846 107 A HN 0.599 nan 8.150 nan 0.000 0.486 108 T N 0.639 115.144 114.554 -0.082 0.000 2.624 108 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 108 T C 2.068 176.815 174.700 0.080 0.000 1.041 108 T CA 1.961 64.041 62.100 -0.034 0.000 1.159 108 T CB -0.221 68.622 68.868 -0.042 0.000 0.863 108 T HN 0.514 nan 8.240 nan 0.000 0.434 109 Q N 0.758 120.600 119.800 0.071 0.000 2.050 109 Q HA 0.039 4.379 4.340 -0.000 0.000 0.202 109 Q C 2.757 178.839 176.000 0.135 0.000 0.980 109 Q CA 1.682 57.534 55.803 0.082 0.000 0.840 109 Q CB -1.021 27.751 28.738 0.056 0.000 0.898 109 Q HN 0.603 nan 8.270 nan 0.000 0.424 110 A N -0.089 122.838 122.820 0.179 0.000 1.908 110 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 110 A C 1.919 179.718 177.584 0.358 0.000 1.181 110 A CA 1.274 53.478 52.037 0.278 0.000 0.627 110 A CB -1.061 18.099 19.000 0.266 0.000 0.818 110 A HN 0.425 nan 8.150 nan 0.000 0.445 111 W N -0.219 121.150 121.300 0.114 0.000 2.338 111 W HA -0.090 4.570 4.660 -0.000 0.000 0.304 111 W C 2.659 179.241 176.519 0.107 0.000 1.212 111 W CA 1.747 59.164 57.345 0.120 0.000 1.264 111 W CB -0.376 29.094 29.460 0.018 0.000 1.142 111 W HN 0.366 nan 8.180 nan 0.000 0.512 112 A N -0.125 122.861 122.820 0.277 0.000 2.225 112 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 112 A C 1.631 179.239 177.584 0.040 0.000 1.164 112 A CA 1.424 53.545 52.037 0.140 0.000 0.710 112 A CB -0.671 18.380 19.000 0.084 0.000 0.780 112 A HN 0.440 nan 8.150 nan 0.000 0.473 113 E N -1.096 119.106 120.200 0.003 0.000 2.478 113 E HA -0.045 4.305 4.350 -0.000 0.000 0.198 113 E C -0.594 175.736 176.600 -0.449 0.000 1.046 113 E CA 0.425 56.682 56.400 -0.238 0.000 0.870 113 E CB -0.010 29.447 29.700 -0.405 0.000 0.818 113 E HN 0.820 nan 8.360 nan 0.000 0.527 114 H N -0.987 118.042 119.070 -0.070 0.000 3.096 114 H HA 0.116 4.672 4.556 -0.000 0.000 0.335 114 H C -0.851 174.504 175.328 0.046 0.000 0.990 114 H CA -0.602 55.429 56.048 -0.028 0.000 1.393 114 H CB 1.242 30.991 29.762 -0.021 0.000 1.742 114 H HN -0.101 nan 8.280 nan 0.000 0.501 115 D N 1.474 121.950 120.400 0.126 0.000 2.319 115 D HA -0.010 4.630 4.640 -0.000 0.000 0.230 115 D C 0.195 176.576 176.300 0.134 0.000 1.094 115 D CA 0.524 54.597 54.000 0.122 0.000 0.856 115 D CB 0.322 41.164 40.800 0.070 0.000 0.915 115 D HN 0.635 nan 8.370 nan 0.000 0.517 119 A N 4.705 127.515 122.820 -0.017 0.000 2.292 119 A HA 0.932 5.252 4.320 -0.000 0.000 0.319 119 A C -1.139 176.366 177.584 -0.131 0.000 1.206 119 A CA -0.198 51.882 52.037 0.071 0.000 0.835 119 A CB 0.460 19.630 19.000 0.283 0.000 1.164 119 A HN 0.681 nan 8.150 nan 0.000 0.505 120 F N 2.361 122.348 119.950 0.061 0.000 2.403 120 F HA 0.392 4.919 4.527 -0.000 0.000 0.355 120 F C -0.074 175.775 175.800 0.083 0.000 1.119 120 F CA -0.269 57.797 58.000 0.111 0.000 1.007 120 F CB 1.651 40.779 39.000 0.213 0.000 1.194 120 F HN 0.350 nan 8.300 nan 0.000 0.443 121 L N 5.480 126.826 121.223 0.205 0.000 2.260 121 L HA 0.408 4.748 4.340 -0.000 0.000 0.289 121 L C -0.433 176.540 176.870 0.171 0.000 1.057 121 L CA -0.494 54.434 54.840 0.146 0.000 0.811 121 L CB 0.522 42.645 42.059 0.106 0.000 1.184 121 L HN 0.418 nan 8.230 nan 0.000 0.429 122 I N 2.647 123.304 120.570 0.145 0.000 2.437 122 I HA 0.806 4.976 4.170 -0.000 0.000 0.298 122 I C 0.641 176.795 176.117 0.062 0.000 0.984 122 I CA -0.234 61.144 61.300 0.130 0.000 1.214 122 I CB 1.197 39.286 38.000 0.148 0.000 1.365 122 I HN 0.728 nan 8.210 nan 0.000 0.469 123 G N 4.125 112.955 108.800 0.051 0.000 2.356 123 G HA2 0.274 4.233 3.960 -0.000 0.000 0.288 123 G HA3 0.274 4.233 3.960 -0.000 0.000 0.288 123 G C -2.141 172.757 174.900 -0.004 0.000 1.302 123 G CA -0.522 44.587 45.100 0.015 0.000 0.887 123 G HN 0.731 nan 8.290 nan 0.000 0.521 124 C N -0.164 119.113 119.300 -0.039 0.000 2.783 124 C HA 0.742 5.202 4.460 -0.000 0.000 0.312 124 C C 1.612 176.550 174.990 -0.086 0.000 1.182 124 C CA 0.365 59.319 59.018 -0.107 0.000 1.432 124 C CB 1.219 28.911 27.740 -0.080 0.000 1.933 124 C HN 1.580 nan 8.230 nan 0.000 0.473 125 S N 1.915 117.544 115.700 -0.118 0.000 2.593 125 S HA 0.243 4.713 4.470 -0.000 0.000 0.217 125 S C 0.151 174.944 174.600 0.321 0.000 0.966 125 S CA 0.078 58.319 58.200 0.068 0.000 0.914 125 S CB -0.342 62.919 63.200 0.103 0.000 0.776 125 S HN 0.689 nan 8.310 nan 0.000 0.523 126 F N 3.973 123.902 119.950 -0.036 0.000 2.351 126 F HA 0.270 4.797 4.527 -0.000 0.000 0.362 126 F C 0.821 176.562 175.800 -0.098 0.000 1.131 126 F CA -0.997 56.982 58.000 -0.035 0.000 1.187 126 F CB 0.430 39.435 39.000 0.009 0.000 1.434 126 F HN 0.105 nan 8.300 nan 0.000 0.553 127 T N -0.261 114.309 114.554 0.026 0.000 2.780 127 T HA 0.193 4.542 4.350 -0.000 0.000 0.294 127 T C 0.520 175.126 174.700 -0.157 0.000 0.949 127 T CA -0.691 61.286 62.100 -0.206 0.000 1.074 127 T CB 0.766 69.524 68.868 -0.183 0.000 0.910 127 T HN 0.416 nan 8.240 nan 0.000 0.501 128 F N 0.924 120.833 119.950 -0.069 0.000 2.749 128 F HA 0.412 4.939 4.527 -0.000 0.000 0.300 128 F C 1.685 177.408 175.800 -0.129 0.000 1.103 128 F CA -0.745 57.195 58.000 -0.099 0.000 1.342 128 F CB -0.846 38.067 39.000 -0.145 0.000 1.098 128 F HN 0.584 nan 8.300 nan 0.000 0.586 129 E N 1.021 121.224 120.200 0.005 0.000 2.077 129 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 129 E C 1.875 178.487 176.600 0.020 0.000 0.989 129 E CA 1.932 58.364 56.400 0.052 0.000 0.800 129 E CB -0.504 29.152 29.700 -0.074 0.000 0.746 129 E HN 0.417 nan 8.360 nan 0.000 0.452 130 T N 1.442 115.988 114.554 -0.013 0.000 2.652 130 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 130 T C -0.885 173.819 174.700 0.007 0.000 1.039 130 T CA 1.577 63.670 62.100 -0.012 0.000 1.153 130 T CB -1.247 67.608 68.868 -0.022 0.000 0.863 130 T HN 0.106 nan 8.240 nan 0.000 0.428 131 P HA -0.005 nan 4.420 nan 0.000 0.218 131 P C 1.482 178.799 177.300 0.029 0.000 1.148 131 P CA 0.871 63.989 63.100 0.029 0.000 0.822 131 P CB -0.201 31.529 31.700 0.049 0.000 0.784 132 L N -0.916 120.332 121.223 0.041 0.000 1.988 132 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 132 L C 2.535 179.411 176.870 0.010 0.000 1.071 132 L CA 1.589 56.445 54.840 0.027 0.000 0.744 132 L CB -1.201 40.877 42.059 0.032 0.000 0.893 132 L HN -0.019 nan 8.230 nan 0.000 0.433 133 Q N 0.325 120.126 119.800 0.000 0.000 2.234 133 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 133 Q C 0.723 176.718 176.000 -0.009 0.000 0.980 133 Q CA 1.188 56.984 55.803 -0.012 0.000 0.869 133 Q CB -0.164 28.559 28.738 -0.025 0.000 0.912 133 Q HN 0.566 nan 8.270 nan 0.000 0.436 134 E N -0.373 119.824 120.200 -0.004 0.000 2.320 134 E HA 0.242 4.592 4.350 -0.000 0.000 0.234 134 E C 0.158 176.758 176.600 0.000 0.000 1.290 134 E CA -0.066 56.332 56.400 -0.004 0.000 1.545 134 E CB 0.523 30.220 29.700 -0.005 0.000 1.379 134 E HN 0.272 nan 8.360 nan 0.000 0.437 135 A N -0.054 122.767 122.820 0.002 0.000 2.704 135 A HA 0.466 4.786 4.320 -0.000 0.000 0.260 135 A C 1.314 178.899 177.584 0.001 0.000 1.144 135 A CA 0.082 52.121 52.037 0.003 0.000 0.985 135 A CB 0.303 19.307 19.000 0.007 0.000 1.256 135 A HN 0.329 nan 8.150 nan 0.000 0.598 136 G N -0.059 108.740 108.800 -0.002 0.000 2.136 136 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 136 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 136 G C 0.583 175.483 174.900 -0.001 0.000 0.989 136 G CA 0.452 45.550 45.100 -0.003 0.000 0.682 136 G HN 0.393 nan 8.290 nan 0.000 0.522 137 I N 0.767 121.338 120.570 0.002 0.000 2.928 137 I HA 0.155 4.325 4.170 -0.000 0.000 0.266 137 I C 1.164 177.283 176.117 0.003 0.000 1.234 137 I CA 0.707 62.012 61.300 0.008 0.000 1.483 137 I CB -0.916 37.094 38.000 0.017 0.000 1.097 137 I HN 0.591 nan 8.210 nan 0.000 0.455 138 E N 1.145 121.339 120.200 -0.010 0.000 7.284 138 E HA -0.172 4.178 4.350 -0.000 0.000 0.335 138 E C -0.873 175.705 176.600 -0.036 0.000 0.856 138 E CA -0.094 56.292 56.400 -0.025 0.000 1.267 138 E CB 0.020 29.711 29.700 -0.016 0.000 0.931 138 E HN 0.037 nan 8.360 nan 0.000 0.275 139 V N 6.656 126.518 119.914 -0.085 0.000 2.313 139 V HA 0.054 4.174 4.120 -0.000 0.000 0.252 139 V C 1.624 177.585 176.094 -0.221 0.000 1.112 139 V CA 0.348 62.553 62.300 -0.158 0.000 0.984 139 V CB 0.750 32.412 31.823 -0.269 0.000 1.157 139 V HN 0.593 nan 8.190 nan 0.000 0.493 140 R N 4.389 124.843 120.500 -0.077 0.000 2.159 140 R HA -0.255 4.085 4.340 -0.000 0.000 0.249 140 R C 2.116 178.393 176.300 -0.038 0.000 1.136 140 R CA 2.869 58.956 56.100 -0.021 0.000 0.951 140 R CB -0.769 29.564 30.300 0.056 0.000 0.876 140 R HN 0.964 nan 8.270 nan 0.000 0.440 141 H N -1.789 117.300 119.070 0.032 0.000 2.495 141 H HA 0.131 4.687 4.556 -0.000 0.000 0.287 141 H C 1.873 177.205 175.328 0.008 0.000 1.033 141 H CA 1.407 57.468 56.048 0.023 0.000 1.307 141 H CB -0.411 29.368 29.762 0.027 0.000 1.401 141 H HN 0.311 nan 8.280 nan 0.000 0.555 142 I N 0.286 120.590 120.570 -0.443 0.000 2.830 142 I HA -0.138 4.031 4.170 -0.000 0.000 0.263 142 I C 1.671 177.732 176.117 -0.093 0.000 1.230 142 I CA 1.000 62.169 61.300 -0.217 0.000 1.480 142 I CB -0.104 37.725 38.000 -0.285 0.000 1.095 142 I HN 0.374 nan 8.210 nan 0.000 0.455 143 T N -0.165 114.341 114.554 -0.080 0.000 2.939 143 T HA 0.008 4.358 4.350 -0.000 0.000 0.254 143 T C 0.715 175.411 174.700 -0.006 0.000 1.041 143 T CA 0.587 62.666 62.100 -0.036 0.000 1.142 143 T CB 0.034 68.884 68.868 -0.030 0.000 0.874 143 T HN 0.248 nan 8.240 nan 0.000 0.452 144 D N 0.449 120.856 120.400 0.012 0.000 2.340 144 D HA 0.354 4.994 4.640 -0.000 0.000 0.251 144 D C 0.361 176.684 176.300 0.037 0.000 1.080 144 D CA -0.274 53.743 54.000 0.028 0.000 0.971 144 D CB 1.111 41.935 40.800 0.040 0.000 1.137 144 D HN 0.222 nan 8.370 nan 0.000 0.475 145 G N 0.239 109.059 108.800 0.032 0.000 3.343 145 G HA2 0.397 4.357 3.960 -0.000 0.000 0.264 145 G HA3 0.397 4.357 3.960 -0.000 0.000 0.264 145 G C -0.347 174.572 174.900 0.032 0.000 0.884 145 G CA -0.129 44.989 45.100 0.030 0.000 1.916 145 G HN 0.351 nan 8.290 nan 0.000 0.618 146 C N 0.570 119.900 119.300 0.050 0.000 3.173 146 C HA 0.479 4.938 4.460 -0.000 0.000 0.310 146 C C -0.328 174.678 174.990 0.027 0.000 1.306 146 C CA -1.419 57.622 59.018 0.039 0.000 1.426 146 C CB 2.023 29.796 27.740 0.055 0.000 1.800 146 C HN 0.603 nan 8.230 nan 0.000 0.470 147 N N 0.595 119.274 118.700 -0.035 0.000 2.524 147 N HA 0.272 5.012 4.740 -0.000 0.000 0.283 147 N C -0.334 175.075 175.510 -0.169 0.000 1.142 147 N CA -0.310 52.671 53.050 -0.115 0.000 0.984 147 N CB 1.311 39.732 38.487 -0.111 0.000 1.155 147 N HN 0.539 nan 8.380 nan 0.000 0.467 148 V N 3.011 122.686 119.914 -0.398 0.000 2.540 148 V HA 0.066 4.186 4.120 -0.000 0.000 0.297 148 V C -1.776 174.235 176.094 -0.140 0.000 1.024 148 V CA -0.899 61.156 62.300 -0.409 0.000 1.105 148 V CB 0.213 31.671 31.823 -0.608 0.000 0.938 148 V HN 0.598 nan 8.190 nan 0.000 0.482 152 R N 1.431 122.087 120.500 0.260 0.000 2.202 152 R HA 0.528 4.868 4.340 -0.000 0.000 0.334 152 R C 0.177 176.536 176.300 0.098 0.000 1.036 152 R CA -0.379 55.830 56.100 0.180 0.000 0.878 152 R CB 1.021 31.404 30.300 0.138 0.000 1.067 152 R HN 0.756 nan 8.270 nan 0.000 0.457 153 T N -1.094 113.490 114.554 0.050 0.000 2.852 153 T HA 0.108 4.458 4.350 -0.000 0.000 0.281 153 T C 0.864 175.542 174.700 -0.037 0.000 0.993 153 T CA -0.837 61.239 62.100 -0.041 0.000 0.933 153 T CB 0.719 69.528 68.868 -0.098 0.000 1.187 153 T HN 0.617 nan 8.240 nan 0.000 0.559 154 N N -1.058 117.593 118.700 -0.081 0.000 2.279 154 N HA 0.112 4.852 4.740 -0.000 0.000 0.226 154 N C -0.239 175.238 175.510 -0.054 0.000 1.126 154 N CA -0.558 52.456 53.050 -0.060 0.000 0.846 154 N CB -0.183 38.255 38.487 -0.082 0.000 1.050 154 N HN 0.490 nan 8.380 nan 0.000 0.502 155 R N 0.635 121.105 120.500 -0.050 0.000 2.287 155 R HA 0.525 4.865 4.340 -0.000 0.000 0.316 155 R C -0.525 175.770 176.300 -0.009 0.000 1.050 155 R CA -0.583 55.493 56.100 -0.041 0.000 0.983 155 R CB 1.230 31.494 30.300 -0.060 0.000 1.140 155 R HN 0.190 nan 8.270 nan 0.000 0.528 156 A N 2.482 125.306 122.820 0.006 0.000 2.462 156 A HA 0.190 4.510 4.320 -0.000 0.000 0.243 156 A C 0.250 177.849 177.584 0.026 0.000 1.076 156 A CA -0.438 51.623 52.037 0.039 0.000 0.773 156 A CB 0.319 19.349 19.000 0.050 0.000 1.010 156 A HN 0.793 nan 8.150 nan 0.000 0.493 157 C N 1.416 120.748 119.300 0.053 0.000 2.595 157 C HA 0.424 4.884 4.460 -0.000 0.000 0.384 157 C C 1.285 176.290 174.990 0.025 0.000 1.289 157 C CA -0.460 58.543 59.018 -0.024 0.000 2.372 157 C CB 0.032 27.707 27.740 -0.107 0.000 2.593 157 C HN 0.982 nan 8.230 nan 0.000 0.639 158 R N 3.463 123.934 120.500 -0.049 0.000 2.489 158 R HA 0.149 4.488 4.340 -0.000 0.000 0.287 158 R C -2.133 174.228 176.300 0.102 0.000 1.053 158 R CA -0.534 55.568 56.100 0.002 0.000 1.036 158 R CB 0.343 30.617 30.300 -0.043 0.000 0.966 158 R HN 0.521 nan 8.270 nan 0.000 0.432 159 P HA 0.096 nan 4.420 nan 0.000 0.272 159 P C -1.489 175.915 177.300 0.173 0.000 1.223 159 P CA -0.185 63.037 63.100 0.204 0.000 0.784 159 P CB 1.270 33.047 31.700 0.129 0.000 0.923 160 A N 1.669 124.602 122.820 0.189 0.000 2.530 160 A HA 0.623 4.943 4.320 -0.000 0.000 0.279 160 A C 0.589 178.204 177.584 0.052 0.000 1.109 160 A CA 0.096 52.200 52.037 0.111 0.000 0.763 160 A CB 0.577 19.668 19.000 0.152 0.000 1.257 160 A HN 0.822 nan 8.150 nan 0.000 0.424 161 G N 2.695 111.526 108.800 0.051 0.000 2.602 161 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.310 161 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.310 161 G C 0.952 175.858 174.900 0.011 0.000 1.183 161 G CA 0.977 46.095 45.100 0.029 0.000 0.979 161 G HN 0.934 nan 8.290 nan 0.000 0.545 162 R N -0.034 120.439 120.500 -0.045 0.000 2.280 162 R HA 0.372 4.712 4.340 -0.000 0.000 0.195 162 R C 0.928 177.327 176.300 0.165 0.000 0.935 162 R CA -0.080 56.038 56.100 0.029 0.000 1.033 162 R CB 0.004 30.200 30.300 -0.172 0.000 0.964 162 R HN 0.374 nan 8.270 nan 0.000 0.489 163 L N 1.553 122.810 121.223 0.055 0.000 2.350 163 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 163 L C -0.299 176.517 176.870 -0.091 0.000 1.099 163 L CA -0.524 54.229 54.840 -0.144 0.000 0.808 163 L CB 0.897 42.687 42.059 -0.448 0.000 1.149 163 L HN 0.268 nan 8.230 nan 0.000 0.442 164 H N 0.389 119.360 119.070 -0.165 0.000 3.042 164 H HA 0.870 5.426 4.556 -0.000 0.000 0.346 164 H C -0.679 174.659 175.328 0.017 0.000 1.294 164 H CA -0.614 55.436 56.048 0.003 0.000 1.141 164 H CB 1.744 31.526 29.762 0.034 0.000 1.872 164 H HN 0.772 nan 8.280 nan 0.000 0.541 165 G N 0.675 109.607 108.800 0.221 0.000 2.328 165 G HA2 0.403 4.363 3.960 -0.000 0.000 0.299 165 G HA3 0.403 4.363 3.960 -0.000 0.000 0.299 165 G C -1.534 173.469 174.900 0.173 0.000 1.435 165 G CA -0.876 44.311 45.100 0.144 0.000 0.865 165 G HN 0.778 nan 8.290 nan 0.000 0.601 169 V N 2.145 122.198 119.914 0.232 0.000 2.973 169 V HA 1.014 5.134 4.120 -0.000 0.000 0.314 169 V C 0.484 176.819 176.094 0.402 0.000 1.066 169 V CA -0.024 62.465 62.300 0.316 0.000 1.021 169 V CB 1.818 33.846 31.823 0.343 0.000 1.076 169 V HN 1.092 nan 8.190 nan 0.000 0.462 173 P HA 0.356 nan 4.420 nan 0.000 0.282 173 P C -0.294 177.028 177.300 0.037 0.000 1.262 173 P CA -0.316 62.801 63.100 0.028 0.000 0.773 173 P CB 0.655 32.378 31.700 0.038 0.000 0.879 174 I N 4.918 125.494 120.570 0.010 0.000 2.533 174 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 174 I C -2.477 173.640 176.117 -0.001 0.000 1.056 174 I CA -3.276 58.035 61.300 0.018 0.000 1.057 174 I CB 1.851 39.870 38.000 0.031 0.000 1.240 174 I HN 0.043 nan 8.210 nan 0.000 0.423 175 P HA 0.029 nan 4.420 nan 0.000 0.260 175 P C 0.782 178.077 177.300 -0.008 0.000 1.185 175 P CA 0.303 63.402 63.100 -0.002 0.000 0.763 175 P CB 0.742 32.443 31.700 0.002 0.000 0.776 176 A N 5.197 128.010 122.820 -0.013 0.000 1.909 176 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 176 A C 1.685 179.259 177.584 -0.016 0.000 1.223 176 A CA 2.533 54.559 52.037 -0.018 0.000 0.658 176 A CB -1.322 17.668 19.000 -0.016 0.000 0.831 176 A HN 0.637 nan 8.150 nan 0.000 0.462 177 D N -2.166 118.228 120.400 -0.010 0.000 2.363 177 D HA -0.040 4.600 4.640 -0.000 0.000 0.226 177 D C 1.647 177.943 176.300 -0.006 0.000 1.020 177 D CA 0.422 54.417 54.000 -0.008 0.000 0.892 177 D CB -0.191 40.605 40.800 -0.006 0.000 0.900 177 D HN 0.381 nan 8.370 nan 0.000 0.531 178 R N 0.023 120.520 120.500 -0.005 0.000 2.191 178 R HA 0.156 4.496 4.340 -0.000 0.000 0.196 178 R C 2.261 178.562 176.300 0.001 0.000 0.991 178 R CA 0.319 56.419 56.100 0.000 0.000 1.075 178 R CB -0.471 29.832 30.300 0.005 0.000 1.040 178 R HN 0.109 nan 8.270 nan 0.000 0.526 179 V N 2.176 122.086 119.914 -0.007 0.000 2.280 179 V HA -0.375 3.745 4.120 -0.000 0.000 0.258 179 V C 2.543 178.628 176.094 -0.015 0.000 1.081 179 V CA 2.350 64.640 62.300 -0.016 0.000 1.070 179 V CB -1.044 30.753 31.823 -0.042 0.000 0.666 179 V HN 0.362 nan 8.190 nan 0.000 0.450 180 A N 0.413 123.224 122.820 -0.015 0.000 1.986 180 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 180 A C 2.218 179.801 177.584 -0.000 0.000 1.171 180 A CA 2.298 54.327 52.037 -0.012 0.000 0.640 180 A CB -0.451 18.543 19.000 -0.011 0.000 0.811 180 A HN 0.886 nan 8.150 nan 0.000 0.451 181 E N -1.005 119.199 120.200 0.006 0.000 2.216 181 E HA 0.320 4.670 4.350 -0.000 0.000 0.192 181 E C 1.926 178.541 176.600 0.025 0.000 0.973 181 E CA 0.628 57.036 56.400 0.014 0.000 0.851 181 E CB -0.430 29.277 29.700 0.012 0.000 0.804 181 E HN 0.373 nan 8.360 nan 0.000 0.477 182 A N 1.929 124.769 122.820 0.032 0.000 1.940 182 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 182 A C 2.463 180.099 177.584 0.087 0.000 1.176 182 A CA 2.223 54.295 52.037 0.059 0.000 0.631 182 A CB -0.821 18.232 19.000 0.088 0.000 0.814 182 A HN 0.449 nan 8.150 nan 0.000 0.446 183 S N -0.351 115.387 115.700 0.064 0.000 2.395 183 S HA 0.223 4.692 4.470 -0.000 0.000 0.225 183 S C 2.121 176.759 174.600 0.064 0.000 1.027 183 S CA 1.011 59.251 58.200 0.067 0.000 0.965 183 S CB -0.599 62.596 63.200 -0.009 0.000 0.812 183 S HN 0.840 nan 8.310 nan 0.000 0.482 184 A N 2.129 124.974 122.820 0.042 0.000 1.902 184 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 184 A C 2.204 179.818 177.584 0.050 0.000 1.181 184 A CA 1.361 53.423 52.037 0.040 0.000 0.623 184 A CB -0.834 18.182 19.000 0.026 0.000 0.818 184 A HN 0.547 nan 8.150 nan 0.000 0.443 185 I N 0.610 121.207 120.570 0.045 0.000 2.113 185 I HA -0.203 3.966 4.170 -0.000 0.000 0.238 185 I C 2.216 178.376 176.117 0.071 0.000 1.070 185 I CA 1.613 62.942 61.300 0.047 0.000 1.332 185 I CB -0.296 37.727 38.000 0.037 0.000 1.044 185 I HN 0.450 nan 8.210 nan 0.000 0.402 186 S N 0.424 116.152 115.700 0.047 0.000 3.054 186 S HA 0.127 4.596 4.470 -0.000 0.000 0.243 186 S C 0.918 175.617 174.600 0.166 0.000 1.013 186 S CA 0.346 58.564 58.200 0.029 0.000 1.119 186 S CB -0.596 62.373 63.200 -0.386 0.000 0.838 186 S HN 0.537 nan 8.310 nan 0.000 0.505 187 G N 0.367 109.256 108.800 0.149 0.000 4.517 187 G HA2 0.262 4.221 3.960 -0.000 0.000 0.258 187 G HA3 0.262 4.221 3.960 -0.000 0.000 0.258 187 G C 0.166 175.141 174.900 0.125 0.000 1.038 187 G CA -0.765 44.430 45.100 0.157 0.000 0.810 187 G HN 0.425 nan 8.290 nan 0.000 0.383 194 G N 0.360 109.401 108.800 0.402 0.000 2.762 194 G HA2 0.411 4.371 3.960 -0.000 0.000 0.209 194 G HA3 0.411 4.371 3.960 -0.000 0.000 0.209 194 G C 0.611 175.793 174.900 0.470 0.000 1.134 194 G CA 0.445 45.831 45.100 0.476 0.000 0.781 194 G HN 0.495 nan 8.290 nan 0.000 0.528 195 A N 1.238 124.250 122.820 0.320 0.000 2.567 195 A HA 0.481 4.801 4.320 -0.000 0.000 0.240 195 A C -2.298 175.387 177.584 0.168 0.000 1.053 195 A CA -0.382 51.788 52.037 0.221 0.000 0.755 195 A CB 0.057 19.139 19.000 0.137 0.000 0.978 195 A HN 0.168 nan 8.150 nan 0.000 0.507 196 P HA 0.269 nan 4.420 nan 0.000 0.284 196 P C 0.792 177.945 177.300 -0.245 0.000 1.253 196 P CA -0.369 62.423 63.100 -0.514 0.000 0.800 196 P CB 1.211 32.337 31.700 -0.956 0.000 0.961 197 V N -0.602 119.213 119.914 -0.165 0.000 3.354 197 V HA 0.180 4.300 4.120 -0.000 0.000 0.258 197 V C 0.377 176.513 176.094 0.071 0.000 1.159 197 V CA 0.879 63.172 62.300 -0.012 0.000 1.125 197 V CB -1.282 30.560 31.823 0.032 0.000 0.774 197 V HN 0.566 nan 8.190 nan 0.000 0.464 198 H N -0.427 118.605 119.070 -0.063 0.000 3.137 198 H HA 0.668 5.224 4.556 -0.000 0.000 0.336 198 H C -1.544 173.827 175.328 0.071 0.000 1.055 198 H CA -0.909 55.152 56.048 0.022 0.000 1.349 198 H CB 1.309 31.081 29.762 0.017 0.000 1.939 198 H HN 0.191 nan 8.280 nan 0.000 0.487 199 I N 5.383 125.689 120.570 -0.440 0.000 2.389 199 I HA 0.724 4.894 4.170 -0.000 0.000 0.288 199 I C 0.906 176.697 176.117 -0.544 0.000 0.999 199 I CA 0.403 61.462 61.300 -0.402 0.000 1.129 199 I CB 1.480 39.324 38.000 -0.261 0.000 1.288 199 I HN 0.916 nan 8.210 nan 0.000 0.444 200 G N 4.671 113.277 108.800 -0.324 0.000 2.250 200 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.189 200 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.189 200 G C -0.534 174.399 174.900 0.054 0.000 1.298 200 G CA -0.860 44.154 45.100 -0.143 0.000 1.246 200 G HN 0.698 nan 8.290 nan 0.000 0.513 201 E N 2.890 123.143 120.200 0.089 0.000 2.924 201 E HA 0.142 4.492 4.350 -0.000 0.000 0.236 201 E C -0.491 176.264 176.600 0.257 0.000 1.028 201 E CA -0.112 56.374 56.400 0.143 0.000 0.952 201 E CB 0.724 30.481 29.700 0.096 0.000 0.918 201 E HN 0.228 nan 8.360 nan 0.000 0.536 202 P HA -0.104 nan 4.420 nan 0.000 0.225 202 P C 1.055 178.296 177.300 -0.098 0.000 1.148 202 P CA 1.230 64.375 63.100 0.074 0.000 0.779 202 P CB 0.302 32.066 31.700 0.107 0.000 0.780 203 G N 0.762 109.537 108.800 -0.041 0.000 2.403 203 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 203 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 203 G C 1.846 176.682 174.900 -0.108 0.000 1.154 203 G CA 0.248 45.305 45.100 -0.072 0.000 0.784 203 G HN 0.192 nan 8.290 nan 0.000 0.538 204 R N -0.248 120.200 120.500 -0.087 0.000 2.241 204 R HA 0.084 4.424 4.340 -0.000 0.000 0.224 204 R C 1.730 177.852 176.300 -0.298 0.000 1.101 204 R CA 0.601 56.625 56.100 -0.126 0.000 0.995 204 R CB -0.433 29.855 30.300 -0.020 0.000 0.870 204 R HN 0.346 nan 8.270 nan 0.000 0.463 205 L N -0.929 120.025 121.223 -0.449 0.000 2.667 205 L HA 0.382 4.721 4.340 -0.000 0.000 0.232 205 L C 0.800 177.471 176.870 -0.333 0.000 1.138 205 L CA 0.992 55.499 54.840 -0.555 0.000 0.921 205 L CB 0.529 42.039 42.059 -0.916 0.000 1.180 205 L HN 0.365 nan 8.230 nan 0.000 0.487 206 G N -0.113 108.549 108.800 -0.230 0.000 2.157 206 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.248 206 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.248 206 G C 0.177 174.997 174.900 -0.134 0.000 0.979 206 G CA 0.195 45.207 45.100 -0.147 0.000 0.650 206 G HN 0.164 nan 8.290 nan 0.000 0.529 207 I N 1.724 122.179 120.570 -0.191 0.000 2.312 207 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 207 I C 1.159 177.203 176.117 -0.122 0.000 1.031 207 I CA -0.628 60.563 61.300 -0.181 0.000 1.293 207 I CB 0.861 38.655 38.000 -0.342 0.000 1.403 207 I HN 0.237 nan 8.210 nan 0.000 0.484 208 N N 3.916 122.573 118.700 -0.071 0.000 2.387 208 N HA -0.066 4.674 4.740 -0.000 0.000 0.176 208 N C -0.204 175.289 175.510 -0.030 0.000 1.022 208 N CA 0.599 53.624 53.050 -0.042 0.000 0.883 208 N CB 0.666 39.139 38.487 -0.023 0.000 1.019 208 N HN 0.625 nan 8.380 nan 0.000 0.435 209 D N 0.542 120.931 120.400 -0.020 0.000 2.358 209 D HA 0.166 4.806 4.640 -0.000 0.000 0.253 209 D C 1.051 177.366 176.300 0.026 0.000 1.288 209 D CA -0.347 53.657 54.000 0.006 0.000 0.950 209 D CB 0.738 41.554 40.800 0.026 0.000 1.197 209 D HN 0.059 nan 8.370 nan 0.000 0.550 210 L N 1.919 123.135 121.223 -0.012 0.000 2.129 210 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 210 L C 2.309 179.291 176.870 0.187 0.000 1.087 210 L CA 1.604 56.456 54.840 0.021 0.000 0.757 210 L CB -0.427 41.640 42.059 0.014 0.000 0.896 210 L HN 0.408 nan 8.230 nan 0.000 0.434 211 S N -0.331 115.440 115.700 0.119 0.000 2.547 211 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 211 S C 1.034 175.710 174.600 0.126 0.000 0.980 211 S CA 0.389 58.657 58.200 0.114 0.000 0.941 211 S CB -0.159 63.083 63.200 0.070 0.000 0.763 211 S HN 0.391 nan 8.310 nan 0.000 0.532 212 R N 2.328 122.925 120.500 0.161 0.000 2.402 212 R HA 0.388 4.728 4.340 -0.000 0.000 0.290 212 R C -3.016 173.419 176.300 0.225 0.000 1.321 212 R CA -1.575 54.608 56.100 0.137 0.000 1.283 212 R CB 1.317 31.666 30.300 0.081 0.000 1.111 212 R HN 0.387 nan 8.270 nan 0.000 0.578 213 P HA 0.151 nan 4.420 nan 0.000 0.288 213 P C -0.332 176.872 177.300 -0.160 0.000 1.267 213 P CA -0.368 62.698 63.100 -0.056 0.000 0.815 213 P CB 1.514 33.034 31.700 -0.301 0.000 0.989 214 D N 1.150 121.399 120.400 -0.251 0.000 2.269 214 D HA -0.001 4.639 4.640 -0.000 0.000 0.208 214 D C 0.042 175.821 176.300 -0.870 0.000 0.963 214 D CA 1.585 55.272 54.000 -0.521 0.000 0.864 214 D CB 0.018 40.475 40.800 -0.572 0.000 0.936 214 D HN 0.352 nan 8.370 nan 0.000 0.505 215 F N -0.774 119.106 119.950 -0.117 0.000 2.574 215 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 215 F C 0.951 176.676 175.800 -0.125 0.000 1.130 215 F CA -0.593 57.353 58.000 -0.090 0.000 0.936 215 F CB 2.134 41.096 39.000 -0.063 0.000 1.219 215 F HN 0.018 nan 8.300 nan 0.000 0.445 216 G N 2.290 111.147 108.800 0.094 0.000 2.545 216 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 216 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 216 G C -1.736 173.158 174.900 -0.011 0.000 1.314 216 G CA -0.811 44.295 45.100 0.010 0.000 0.906 216 G HN 0.601 nan 8.290 nan 0.000 0.563 217 D N 0.958 121.349 120.400 -0.016 0.000 2.248 217 D HA 0.611 5.251 4.640 -0.000 0.000 0.246 217 D C 0.792 177.106 176.300 0.023 0.000 1.027 217 D CA 0.520 54.523 54.000 0.006 0.000 0.853 217 D CB 1.696 42.505 40.800 0.016 0.000 1.243 217 D HN 0.933 nan 8.370 nan 0.000 0.462 218 A N 1.342 124.188 122.820 0.043 0.000 2.406 218 A HA 0.394 4.714 4.320 -0.000 0.000 0.243 218 A C -0.039 177.598 177.584 0.088 0.000 1.082 218 A CA -0.247 51.840 52.037 0.084 0.000 0.786 218 A CB 0.834 19.890 19.000 0.093 0.000 1.029 218 A HN 0.364 nan 8.150 nan 0.000 0.495 219 V N 0.830 120.812 119.914 0.114 0.000 3.001 219 V HA 0.595 4.715 4.120 -0.000 0.000 0.314 219 V C 0.059 176.207 176.094 0.090 0.000 1.099 219 V CA -0.541 61.819 62.300 0.101 0.000 0.989 219 V CB 2.524 34.420 31.823 0.122 0.000 1.040 219 V HN 0.974 nan 8.190 nan 0.000 0.434 220 S N 5.221 120.963 115.700 0.070 0.000 2.499 220 S HA 0.556 5.026 4.470 -0.000 0.000 0.275 220 S C -0.477 174.154 174.600 0.053 0.000 1.257 220 S CA -0.153 58.080 58.200 0.056 0.000 1.050 220 S CB 0.507 63.733 63.200 0.043 0.000 0.937 220 S HN 0.466 nan 8.310 nan 0.000 0.490 221 I N 3.716 124.315 120.570 0.048 0.000 2.297 221 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 221 I C 0.649 176.782 176.117 0.026 0.000 1.033 221 I CA -0.145 61.178 61.300 0.038 0.000 1.253 221 I CB 0.559 38.580 38.000 0.036 0.000 1.396 221 I HN 0.428 nan 8.210 nan 0.000 0.476 222 K N 6.988 127.401 120.400 0.021 0.000 2.380 222 K HA 0.096 4.416 4.320 -0.000 0.000 0.267 222 K C -1.338 175.269 176.600 0.011 0.000 0.990 222 K CA -1.074 55.222 56.287 0.016 0.000 0.946 222 K CB 0.248 32.755 32.500 0.013 0.000 0.937 222 K HN 0.256 nan 8.250 nan 0.000 0.491 223 P HA -0.200 nan 4.420 nan 0.000 0.219 223 P C 0.791 178.093 177.300 0.004 0.000 1.144 223 P CA 1.266 64.370 63.100 0.007 0.000 0.806 223 P CB 0.237 31.941 31.700 0.006 0.000 0.771 224 G N -1.716 107.085 108.800 0.002 0.000 2.651 224 G HA2 0.002 3.961 3.960 -0.000 0.000 0.207 224 G HA3 0.002 3.961 3.960 -0.000 0.000 0.207 224 G C 0.358 175.255 174.900 -0.005 0.000 1.131 224 G CA -0.100 44.999 45.100 -0.001 0.000 0.816 224 G HN 0.216 nan 8.290 nan 0.000 0.534 225 E N -0.053 120.145 120.200 -0.003 0.000 2.459 225 E HA 0.328 4.677 4.350 -0.000 0.000 0.264 225 E C -0.467 176.121 176.600 -0.021 0.000 1.055 225 E CA 0.213 56.607 56.400 -0.009 0.000 0.957 225 E CB 1.461 31.160 29.700 -0.002 0.000 0.952 225 E HN -0.015 nan 8.360 nan 0.000 0.448 226 V N 4.762 124.652 119.914 -0.039 0.000 2.495 226 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 226 V C -2.176 173.852 176.094 -0.109 0.000 1.031 226 V CA -1.918 60.345 62.300 -0.062 0.000 0.871 226 V CB 1.634 33.414 31.823 -0.072 0.000 0.988 226 V HN 0.662 nan 8.190 nan 0.000 0.432 227 P HA 0.197 nan 4.420 nan 0.000 0.276 227 P C -0.842 176.138 177.300 -0.534 0.000 1.253 227 P CA 0.083 62.991 63.100 -0.320 0.000 0.766 227 P CB 1.207 32.765 31.700 -0.237 0.000 0.845 228 V N 5.330 124.875 119.914 -0.616 0.000 2.459 228 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 228 V C 0.023 175.569 176.094 -0.914 0.000 1.029 228 V CA -0.438 61.452 62.300 -0.684 0.000 0.874 228 V CB 0.861 32.349 31.823 -0.558 0.000 0.985 228 V HN 0.329 nan 8.190 nan 0.000 0.438 229 F N 2.735 122.427 119.950 -0.431 0.000 2.450 229 F HA 0.637 5.164 4.527 -0.000 0.000 0.332 229 F C -0.123 175.439 175.800 -0.396 0.000 1.093 229 F CA -0.615 57.269 58.000 -0.194 0.000 1.003 229 F CB 1.656 40.668 39.000 0.021 0.000 1.151 229 F HN 0.349 nan 8.300 nan 0.000 0.474 230 W N 1.355 122.838 121.300 0.305 0.000 2.785 230 W HA 0.629 5.289 4.660 0.000 0.000 0.333 230 W C -0.435 176.214 176.519 0.217 0.000 1.062 230 W CA -1.710 55.776 57.345 0.236 0.000 1.233 230 W CB 1.953 31.583 29.460 0.283 0.000 1.413 230 W HN 0.648 nan 8.180 nan 0.000 0.489 231 A N 2.061 125.093 122.820 0.354 0.000 2.565 231 A HA 0.206 4.526 4.320 -0.000 0.000 0.237 231 A C -0.093 177.628 177.584 0.229 0.000 1.053 231 A CA 0.442 52.606 52.037 0.213 0.000 0.755 231 A CB 0.028 19.096 19.000 0.113 0.000 0.980 231 A HN 0.671 nan 8.150 nan 0.000 0.506 232 C N 2.266 121.663 119.300 0.161 0.000 2.456 232 C HA 0.702 5.162 4.460 -0.000 0.000 0.325 232 C C 1.347 176.370 174.990 0.055 0.000 1.217 232 C CA 0.019 59.110 59.018 0.122 0.000 1.687 232 C CB 0.702 28.516 27.740 0.123 0.000 2.270 232 C HN 1.174 nan 8.230 nan 0.000 0.499 233 G N 3.626 112.450 108.800 0.040 0.000 3.352 233 G HA2 0.268 4.228 3.960 -0.000 0.000 0.236 233 G HA3 0.268 4.228 3.960 -0.000 0.000 0.236 233 G C 0.487 175.396 174.900 0.016 0.000 1.324 233 G CA 0.338 45.457 45.100 0.031 0.000 1.404 233 G HN 0.816 nan 8.290 nan 0.000 0.542 234 V N -0.147 119.741 119.914 -0.043 0.000 3.502 234 V HA -0.026 4.094 4.120 -0.000 0.000 0.288 234 V C 2.645 178.625 176.094 -0.190 0.000 1.461 234 V CA 1.110 63.303 62.300 -0.178 0.000 1.029 234 V CB 0.258 31.842 31.823 -0.400 0.000 0.843 234 V HN 0.587 nan 8.190 nan 0.000 0.438 235 T N -0.092 114.431 114.554 -0.052 0.000 2.737 235 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 235 T C 0.252 174.981 174.700 0.049 0.000 1.040 235 T CA 1.779 63.889 62.100 0.017 0.000 1.142 235 T CB -1.543 67.358 68.868 0.054 0.000 0.861 235 T HN 0.467 nan 8.240 nan 0.000 0.456 236 P HA -0.136 nan 4.420 nan 0.000 0.216 236 P C 1.652 178.809 177.300 -0.238 0.000 1.150 236 P CA 1.313 64.443 63.100 0.049 0.000 0.837 236 P CB -0.156 31.557 31.700 0.023 0.000 0.786 237 Q N -0.303 119.306 119.800 -0.318 0.000 2.170 237 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 237 Q C 2.374 178.146 176.000 -0.380 0.000 0.976 237 Q CA 1.642 57.125 55.803 -0.533 0.000 0.858 237 Q CB -0.547 27.942 28.738 -0.414 0.000 0.907 237 Q HN 0.242 nan 8.270 nan 0.000 0.433 238 A N 0.744 123.483 122.820 -0.135 0.000 1.929 238 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 238 A C 2.222 179.740 177.584 -0.110 0.000 1.176 238 A CA 1.339 53.369 52.037 -0.012 0.000 0.628 238 A CB -0.527 18.532 19.000 0.098 0.000 0.816 238 A HN 0.380 nan 8.150 nan 0.000 0.444 239 A N -0.521 122.211 122.820 -0.146 0.000 2.014 239 A HA 0.300 4.620 4.320 -0.000 0.000 0.218 239 A C 1.334 178.695 177.584 -0.373 0.000 1.163 239 A CA 0.838 52.719 52.037 -0.260 0.000 0.652 239 A CB -0.643 18.153 19.000 -0.340 0.000 0.808 239 A HN 0.275 nan 8.150 nan 0.000 0.449 243 S N -0.231 115.235 115.700 -0.391 0.000 2.540 243 S HA 0.411 4.881 4.470 -0.000 0.000 0.218 243 S C 1.337 175.861 174.600 -0.126 0.000 0.977 243 S CA 0.841 58.849 58.200 -0.320 0.000 0.918 243 S CB 0.575 63.579 63.200 -0.326 0.000 0.806 243 S HN 2.056 nan 8.310 nan 0.000 0.496 244 G N 2.077 110.785 108.800 -0.153 0.000 2.273 244 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 244 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 244 G C 0.086 174.833 174.900 -0.255 0.000 1.047 244 G CA 0.042 45.069 45.100 -0.121 0.000 0.869 244 G HN 0.419 nan 8.290 nan 0.000 0.502 245 V N 1.565 121.203 119.914 -0.461 0.000 2.506 245 V HA 0.008 4.128 4.120 -0.000 0.000 0.296 245 V C 0.516 176.283 176.094 -0.545 0.000 1.004 245 V CA -0.005 61.785 62.300 -0.851 0.000 1.150 245 V CB 0.726 32.047 31.823 -0.837 0.000 0.911 245 V HN 0.389 nan 8.190 nan 0.000 0.476 246 P HA -0.169 nan 4.420 nan 0.000 0.216 246 P C 0.023 177.308 177.300 -0.024 0.000 1.153 246 P CA 1.589 64.581 63.100 -0.182 0.000 0.858 246 P CB 0.298 31.943 31.700 -0.092 0.000 0.789 247 F N -0.769 118.977 119.950 -0.341 0.000 2.622 247 F HA 0.597 5.124 4.527 -0.000 0.000 0.318 247 F C -1.733 173.886 175.800 -0.302 0.000 1.135 247 F CA -0.775 57.089 58.000 -0.225 0.000 1.015 247 F CB 1.702 40.614 39.000 -0.147 0.000 1.275 247 F HN 0.075 nan 8.300 nan 0.000 0.457 248 A N 5.653 127.927 122.820 -0.910 0.000 2.610 248 A HA 0.860 5.180 4.320 -0.000 0.000 0.291 248 A C -2.071 175.116 177.584 -0.662 0.000 1.086 248 A CA -0.662 50.925 52.037 -0.749 0.000 0.677 248 A CB 1.489 20.151 19.000 -0.564 0.000 1.278 248 A HN 0.674 nan 8.150 nan 0.000 0.414 249 I N 1.465 121.756 120.570 -0.465 0.000 2.499 249 I HA 0.595 4.765 4.170 -0.000 0.000 0.288 249 I C 0.120 176.232 176.117 -0.008 0.000 1.048 249 I CA -0.407 60.769 61.300 -0.207 0.000 1.062 249 I CB 2.524 40.321 38.000 -0.339 0.000 1.238 249 I HN 0.927 nan 8.210 nan 0.000 0.426 250 T N 0.412 115.092 114.554 0.209 0.000 2.804 250 T HA 0.501 4.851 4.350 -0.000 0.000 0.290 250 T C -0.303 174.607 174.700 0.350 0.000 1.099 250 T CA -0.783 61.467 62.100 0.251 0.000 1.011 250 T CB 1.698 70.686 68.868 0.199 0.000 1.291 250 T HN 0.616 nan 8.240 nan 0.000 0.523 251 H N 0.074 119.247 119.070 0.171 0.000 2.509 251 H HA 0.673 5.229 4.556 -0.000 0.000 0.360 251 H C -0.665 174.719 175.328 0.094 0.000 1.398 251 H CA -0.638 55.460 56.048 0.084 0.000 1.429 251 H CB 0.108 29.895 29.762 0.041 0.000 1.611 251 H HN 0.570 nan 8.280 nan 0.000 0.606 252 S N 1.088 116.742 115.700 -0.077 0.000 2.578 252 S HA 0.276 4.746 4.470 -0.000 0.000 0.301 252 S C -1.776 172.841 174.600 0.029 0.000 1.091 252 S CA -0.981 57.186 58.200 -0.055 0.000 1.032 252 S CB 1.845 65.054 63.200 0.015 0.000 1.064 252 S HN 0.542 nan 8.310 nan 0.000 0.508 253 P HA -0.251 nan 4.420 nan 0.000 0.255 253 P C 0.804 178.085 177.300 -0.032 0.000 0.776 253 P CA 1.885 64.999 63.100 0.023 0.000 1.093 253 P CB -0.151 31.603 31.700 0.090 0.000 0.807 254 G N -2.824 105.827 108.800 -0.248 0.000 3.814 254 G HA2 0.363 4.323 3.960 -0.000 0.000 0.293 254 G HA3 0.363 4.323 3.960 -0.000 0.000 0.293 254 G C -0.660 173.851 174.900 -0.648 0.000 1.243 254 G CA 0.068 44.925 45.100 -0.404 0.000 1.053 254 G HN 0.231 nan 8.290 nan 0.000 0.562 258 I N 5.937 126.180 120.570 -0.545 0.000 2.337 258 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 258 I C 0.702 176.356 176.117 -0.772 0.000 1.046 258 I CA -0.174 60.856 61.300 -0.451 0.000 1.324 258 I CB 1.297 39.188 38.000 -0.182 0.000 1.409 258 I HN 0.716 nan 8.210 nan 0.000 0.494 259 T N 0.665 114.929 114.554 -0.483 0.000 2.824 259 T HA 0.218 4.568 4.350 -0.000 0.000 0.277 259 T C 0.515 175.119 174.700 -0.160 0.000 0.975 259 T CA -0.684 61.236 62.100 -0.300 0.000 0.966 259 T CB 1.330 70.163 68.868 -0.058 0.000 1.054 259 T HN 0.440 nan 8.240 nan 0.000 0.533 260 D N -0.117 120.240 120.400 -0.070 0.000 2.349 260 D HA 0.171 4.811 4.640 -0.000 0.000 0.214 260 D C 0.061 176.350 176.300 -0.018 0.000 1.063 260 D CA 0.054 54.029 54.000 -0.042 0.000 0.847 260 D CB 0.095 40.885 40.800 -0.016 0.000 0.933 260 D HN 0.303 nan 8.370 nan 0.000 0.513 261 V N 4.806 124.714 119.914 -0.010 0.000 2.387 261 V HA 0.141 4.261 4.120 -0.000 0.000 0.260 261 V C -1.853 174.244 176.094 0.005 0.000 1.054 261 V CA -1.265 61.040 62.300 0.009 0.000 0.967 261 V CB 0.825 32.663 31.823 0.025 0.000 1.036 261 V HN -0.001 nan 8.190 nan 0.000 0.481 262 P HA 0.158 nan 4.420 nan 0.000 0.272 262 P C -0.800 176.519 177.300 0.031 0.000 1.223 262 P CA -0.244 62.861 63.100 0.008 0.000 0.784 262 P CB 1.016 32.720 31.700 0.005 0.000 0.923 263 D N 0.000 120.416 120.400 0.026 0.000 6.856 263 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 263 D CA 0.000 54.035 54.000 0.059 0.000 0.868 263 D CB 0.000 40.817 40.800 0.029 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683