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 3ddq_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 TKPVPHLR 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 0.000 174.609 174.600 0.015 0.000 1.055 0 S CA 0.000 58.212 58.200 0.019 0.000 1.107 0 S CB 0.000 63.227 63.200 0.046 0.000 0.593 1 M N 1.760 121.340 119.600 -0.033 0.000 2.475 1 M HA 0.347 4.824 4.480 -0.004 0.000 0.283 1 M C 1.394 177.704 176.300 0.017 0.000 1.165 1 M CA 0.194 55.486 55.300 -0.013 0.000 0.976 1 M CB -0.535 31.886 32.600 -0.299 0.000 1.428 1 M HN 0.391 nan 8.290 nan 0.000 0.495 2 E N 1.439 121.625 120.200 -0.024 0.000 2.118 2 E HA -0.220 4.128 4.350 -0.004 0.000 0.195 2 E C 0.943 177.489 176.600 -0.090 0.000 0.992 2 E CA 1.284 57.654 56.400 -0.050 0.000 0.804 2 E CB 0.263 29.933 29.700 -0.049 0.000 0.741 2 E HN 0.419 nan 8.360 nan 0.000 0.458 3 N N -0.378 118.218 118.700 -0.173 0.000 2.515 3 N HA -0.013 4.725 4.740 -0.004 0.000 0.185 3 N C -0.589 174.653 175.510 -0.447 0.000 1.109 3 N CA 0.483 53.333 53.050 -0.334 0.000 0.903 3 N CB 0.057 38.266 38.487 -0.464 0.000 0.969 3 N HN 0.046 nan 8.380 nan 0.000 0.450 4 F N 0.704 120.596 119.950 -0.097 0.000 2.420 4 F HA 0.323 4.848 4.527 -0.002 0.000 0.342 4 F C 0.639 176.380 175.800 -0.099 0.000 1.113 4 F CA -1.036 56.905 58.000 -0.099 0.000 1.059 4 F CB 1.323 40.249 39.000 -0.124 0.000 1.128 4 F HN -0.247 nan 8.300 nan 0.000 0.475 5 Q N 3.432 123.290 119.800 0.097 0.000 2.347 5 Q HA 0.350 4.688 4.340 -0.004 0.000 0.262 5 Q C -1.096 174.919 176.000 0.026 0.000 0.980 5 Q CA -0.808 55.011 55.803 0.028 0.000 0.867 5 Q CB 1.094 29.830 28.738 -0.003 0.000 1.242 5 Q HN 0.418 nan 8.270 nan 0.000 0.453 6 K N 2.227 122.619 120.400 -0.013 0.000 2.350 6 K HA 0.160 4.478 4.320 -0.004 0.000 0.279 6 K C 0.127 176.726 176.600 -0.001 0.000 1.027 6 K CA 0.032 56.304 56.287 -0.025 0.000 0.969 6 K CB 1.023 33.455 32.500 -0.113 0.000 0.954 6 K HN 0.552 nan 8.250 nan 0.000 0.474 7 V N 2.008 121.933 119.914 0.018 0.000 2.743 7 V HA 0.054 4.171 4.120 -0.004 0.000 0.237 7 V C 0.087 176.203 176.094 0.037 0.000 1.113 7 V CA 0.819 63.122 62.300 0.006 0.000 1.141 7 V CB -0.098 31.700 31.823 -0.041 0.000 0.873 7 V HN 0.945 nan 8.190 nan 0.000 0.486 8 E N -0.155 120.092 120.200 0.080 0.000 2.401 8 E HA 0.324 4.671 4.350 -0.004 0.000 0.280 8 E C -1.124 175.578 176.600 0.170 0.000 1.039 8 E CA -0.873 55.590 56.400 0.104 0.000 0.814 8 E CB 1.832 31.568 29.700 0.060 0.000 1.275 8 E HN 0.091 nan 8.360 nan 0.000 0.448 9 K N 2.205 122.686 120.400 0.135 0.000 2.297 9 K HA 0.252 4.569 4.320 -0.004 0.000 0.286 9 K C 0.233 176.805 176.600 -0.048 0.000 1.053 9 K CA -0.231 56.048 56.287 -0.012 0.000 0.940 9 K CB 0.630 33.084 32.500 -0.077 0.000 1.019 9 K HN 0.608 nan 8.250 nan 0.000 0.475 10 I N 2.336 122.848 120.570 -0.096 0.000 2.429 10 I HA 0.124 4.291 4.170 -0.004 0.000 0.247 10 I C 1.151 177.209 176.117 -0.098 0.000 1.099 10 I CA 0.889 62.161 61.300 -0.048 0.000 1.422 10 I CB 0.246 38.242 38.000 -0.007 0.000 1.112 10 I HN 0.923 nan 8.210 nan 0.000 0.430 11 G N 0.212 108.909 108.800 -0.172 0.000 2.327 11 G HA2 0.199 4.157 3.960 -0.004 0.000 0.291 11 G HA3 0.199 4.157 3.960 -0.004 0.000 0.291 11 G C -1.649 173.133 174.900 -0.197 0.000 1.290 11 G CA -0.741 44.264 45.100 -0.159 0.000 0.857 11 G HN 0.077 nan 8.290 nan 0.000 0.520 12 E N -0.360 119.745 120.200 -0.158 0.000 2.218 12 E HA 0.545 4.893 4.350 -0.004 0.000 0.263 12 E C 0.447 176.963 176.600 -0.141 0.000 0.879 12 E CA -0.473 55.832 56.400 -0.158 0.000 0.762 12 E CB 2.087 31.714 29.700 -0.122 0.000 1.166 12 E HN 0.744 nan 8.360 nan 0.000 0.415 13 G N 1.057 109.755 108.800 -0.170 0.000 2.882 13 G HA2 0.031 3.988 3.960 -0.004 0.000 0.164 13 G HA3 0.031 3.988 3.960 -0.004 0.000 0.164 13 G C 0.896 175.737 174.900 -0.099 0.000 1.429 13 G CA -0.057 44.954 45.100 -0.148 0.000 1.059 13 G HN 0.417 nan 8.290 nan 0.000 0.581 14 T N -0.207 114.310 114.554 -0.061 0.000 2.665 14 T HA -0.033 4.315 4.350 -0.004 0.000 0.268 14 T C 0.385 175.165 174.700 0.133 0.000 1.035 14 T CA 2.288 64.416 62.100 0.046 0.000 1.151 14 T CB -0.484 68.453 68.868 0.116 0.000 0.862 14 T HN 0.536 nan 8.240 nan 0.000 0.438 15 Y N -1.661 118.616 120.300 -0.038 0.000 2.615 15 Y HA 0.614 5.162 4.550 -0.004 0.000 0.341 15 Y C 0.267 176.144 175.900 -0.038 0.000 1.089 15 Y CA -1.355 56.725 58.100 -0.032 0.000 1.049 15 Y CB 0.802 39.251 38.460 -0.018 0.000 1.296 15 Y HN 0.322 nan 8.280 nan 0.000 0.470 16 G N 0.224 109.014 108.800 -0.017 0.000 2.697 16 G HA2 0.047 4.005 3.960 -0.004 0.000 0.240 16 G HA3 0.047 4.005 3.960 -0.004 0.000 0.240 16 G C -1.683 173.122 174.900 -0.158 0.000 1.346 16 G CA -0.299 44.736 45.100 -0.109 0.000 0.887 16 G HN 1.340 nan 8.290 nan 0.000 0.569 17 V N -0.672 119.147 119.914 -0.159 0.000 2.760 17 V HA 0.607 4.724 4.120 -0.004 0.000 0.309 17 V C 0.241 176.163 176.094 -0.287 0.000 1.077 17 V CA -0.698 61.460 62.300 -0.238 0.000 0.910 17 V CB 1.900 33.584 31.823 -0.231 0.000 1.008 17 V HN 1.024 nan 8.190 nan 0.000 0.424 18 V N 4.656 124.350 119.914 -0.365 0.000 2.398 18 V HA 0.529 4.647 4.120 -0.004 0.000 0.286 18 V C -1.051 174.820 176.094 -0.371 0.000 1.026 18 V CA -0.618 61.529 62.300 -0.255 0.000 0.868 18 V CB 1.244 32.951 31.823 -0.194 0.000 0.982 18 V HN 0.754 nan 8.190 nan 0.000 0.443 19 Y N 2.411 122.723 120.300 0.019 0.000 2.429 19 Y HA 0.485 5.033 4.550 -0.004 0.000 0.342 19 Y C 0.320 176.243 175.900 0.037 0.000 1.004 19 Y CA -0.924 57.193 58.100 0.028 0.000 1.075 19 Y CB 1.635 40.114 38.460 0.031 0.000 1.214 19 Y HN 0.475 nan 8.280 nan 0.000 0.455 20 K N 2.038 122.545 120.400 0.178 0.000 2.322 20 K HA 0.719 5.037 4.320 -0.004 0.000 0.283 20 K C -0.913 175.703 176.600 0.027 0.000 1.042 20 K CA -0.081 56.233 56.287 0.046 0.000 0.958 20 K CB 0.357 32.807 32.500 -0.083 0.000 0.984 20 K HN 0.848 nan 8.250 nan 0.000 0.473 21 A N 3.943 126.755 122.820 -0.013 0.000 2.566 21 A HA 0.624 4.941 4.320 -0.004 0.000 0.292 21 A C -1.477 176.129 177.584 0.037 0.000 1.112 21 A CA -1.095 50.958 52.037 0.026 0.000 0.707 21 A CB 1.260 20.293 19.000 0.053 0.000 1.302 21 A HN 0.914 nan 8.150 nan 0.000 0.409 22 R N 1.131 121.678 120.500 0.077 0.000 2.670 22 R HA 0.539 4.877 4.340 -0.004 0.000 0.289 22 R C -1.023 175.331 176.300 0.090 0.000 0.965 22 R CA -0.793 55.347 56.100 0.066 0.000 0.899 22 R CB 1.369 31.662 30.300 -0.013 0.000 1.173 22 R HN 0.562 nan 8.270 nan 0.000 0.456 23 N N 2.514 121.234 118.700 0.033 0.000 2.411 23 N HA 0.031 4.768 4.740 -0.004 0.000 0.259 23 N C -0.041 175.375 175.510 -0.157 0.000 1.103 23 N CA 0.044 52.971 53.050 -0.204 0.000 0.954 23 N CB 1.202 39.562 38.487 -0.211 0.000 1.085 23 N HN 0.680 nan 8.380 nan 0.000 0.485 24 K N 2.973 123.262 120.400 -0.184 0.000 2.211 24 K HA -0.022 4.296 4.320 -0.004 0.000 0.203 24 K C 1.451 177.985 176.600 -0.110 0.000 1.050 24 K CA 0.953 57.168 56.287 -0.120 0.000 0.945 24 K CB 0.311 32.744 32.500 -0.112 0.000 0.732 24 K HN 0.540 nan 8.250 nan 0.000 0.451 25 L N -0.075 121.062 121.223 -0.143 0.000 2.202 25 L HA -0.068 4.269 4.340 -0.004 0.000 0.205 25 L C 2.425 179.245 176.870 -0.085 0.000 1.083 25 L CA 1.232 56.006 54.840 -0.110 0.000 0.790 25 L CB -0.223 41.761 42.059 -0.126 0.000 0.942 25 L HN 0.271 nan 8.230 nan 0.000 0.452 26 T N -4.890 109.609 114.554 -0.090 0.000 3.014 26 T HA 0.246 4.594 4.350 -0.004 0.000 0.250 26 T C 1.502 176.179 174.700 -0.038 0.000 1.060 26 T CA 0.562 62.628 62.100 -0.057 0.000 1.040 26 T CB 0.846 69.684 68.868 -0.050 0.000 0.971 26 T HN 0.388 nan 8.240 nan 0.000 0.497 27 G N 1.471 110.244 108.800 -0.045 0.000 2.199 27 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.254 27 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.254 27 G C -0.111 174.783 174.900 -0.010 0.000 0.982 27 G CA 0.252 45.336 45.100 -0.026 0.000 0.632 27 G HN 0.852 nan 8.290 nan 0.000 0.529 28 E N 0.698 120.898 120.200 0.000 0.000 2.415 28 E HA 0.351 4.699 4.350 -0.004 0.000 0.263 28 E C 0.318 176.944 176.600 0.044 0.000 0.995 28 E CA -0.286 56.133 56.400 0.032 0.000 0.915 28 E CB 0.562 30.294 29.700 0.053 0.000 0.951 28 E HN 0.166 nan 8.360 nan 0.000 0.449 29 V N 6.063 125.991 119.914 0.025 0.000 2.461 29 V HA 0.242 4.360 4.120 -0.004 0.000 0.275 29 V C 0.328 176.452 176.094 0.049 0.000 1.047 29 V CA -0.303 61.977 62.300 -0.034 0.000 0.955 29 V CB 0.869 32.589 31.823 -0.171 0.000 0.988 29 V HN 0.551 nan 8.190 nan 0.000 0.471 30 V N 2.186 122.137 119.914 0.063 0.000 3.141 30 V HA 1.029 5.147 4.120 -0.004 0.000 0.312 30 V C -0.157 176.041 176.094 0.173 0.000 1.157 30 V CA -1.053 61.339 62.300 0.154 0.000 1.041 30 V CB 2.074 33.983 31.823 0.143 0.000 1.071 30 V HN 0.993 nan 8.190 nan 0.000 0.441 31 A N 2.610 125.580 122.820 0.249 0.000 2.271 31 A HA 0.836 5.153 4.320 -0.004 0.000 0.317 31 A C -0.629 177.077 177.584 0.202 0.000 1.245 31 A CA -0.617 51.563 52.037 0.239 0.000 0.857 31 A CB 0.404 19.535 19.000 0.219 0.000 1.175 31 A HN 0.934 nan 8.150 nan 0.000 0.512 32 L N 2.617 123.935 121.223 0.158 0.000 2.272 32 L HA 0.437 4.775 4.340 -0.004 0.000 0.289 32 L C 0.411 177.418 176.870 0.229 0.000 1.032 32 L CA -0.390 54.547 54.840 0.161 0.000 0.810 32 L CB 1.506 43.623 42.059 0.097 0.000 1.205 32 L HN 0.712 nan 8.230 nan 0.000 0.422 33 K N 4.663 125.200 120.400 0.228 0.000 2.281 33 K HA 0.235 4.553 4.320 -0.004 0.000 0.272 33 K C -0.599 176.030 176.600 0.048 0.000 1.048 33 K CA -0.669 55.683 56.287 0.108 0.000 0.898 33 K CB 0.905 33.474 32.500 0.114 0.000 1.128 33 K HN 0.338 nan 8.250 nan 0.000 0.460 34 K N 6.098 126.496 120.400 -0.004 0.000 2.211 34 K HA 0.280 4.597 4.320 -0.004 0.000 0.275 34 K C -0.961 175.541 176.600 -0.163 0.000 1.024 34 K CA -0.453 55.692 56.287 -0.236 0.000 0.887 34 K CB 0.568 32.999 32.500 -0.115 0.000 1.084 34 K HN 0.620 nan 8.250 nan 0.000 0.463 35 I N 4.422 124.875 120.570 -0.195 0.000 2.410 35 I HA 0.349 4.516 4.170 -0.004 0.000 0.286 35 I C 0.275 176.349 176.117 -0.072 0.000 1.009 35 I CA -0.710 60.571 61.300 -0.032 0.000 1.111 35 I CB 1.805 39.862 38.000 0.095 0.000 1.262 35 I HN 0.381 nan 8.210 nan 0.000 0.443 36 R N 6.253 126.736 120.500 -0.029 0.000 2.410 36 R HA 0.684 5.021 4.340 -0.004 0.000 0.288 36 R C -1.250 175.048 176.300 -0.004 0.000 1.051 36 R CA -0.520 55.565 56.100 -0.026 0.000 1.021 36 R CB 0.901 31.194 30.300 -0.012 0.000 1.032 36 R HN 0.565 nan 8.270 nan 0.000 0.481 37 L N 3.676 124.897 121.223 -0.005 0.000 2.333 37 L HA 0.372 4.709 4.340 -0.004 0.000 0.280 37 L C -0.253 176.621 176.870 0.006 0.000 1.004 37 L CA -0.650 54.192 54.840 0.003 0.000 0.820 37 L CB 1.924 43.987 42.059 0.006 0.000 1.247 37 L HN 0.713 nan 8.230 nan 0.000 0.416 38 D N -0.319 120.085 120.400 0.006 0.000 3.070 38 D HA -0.179 4.458 4.640 -0.004 0.000 0.210 38 D C 1.346 177.649 176.300 0.006 0.000 1.103 38 D CA 1.602 55.605 54.000 0.005 0.000 0.980 38 D CB -0.745 40.056 40.800 0.002 0.000 1.100 38 D HN 0.898 nan 8.370 nan 0.000 0.423 39 T N -2.960 111.599 114.554 0.008 0.000 3.072 39 T HA -0.004 4.343 4.350 -0.004 0.000 0.266 39 T C 1.322 176.027 174.700 0.009 0.000 1.127 39 T CA 1.118 63.224 62.100 0.010 0.000 1.107 39 T CB 0.135 69.011 68.868 0.014 0.000 0.910 39 T HN 0.089 nan 8.240 nan 0.000 0.513 40 E N 0.528 120.732 120.200 0.007 0.000 2.526 40 E HA 0.181 4.529 4.350 -0.004 0.000 0.208 40 E C 1.792 178.395 176.600 0.005 0.000 0.997 40 E CA 0.543 56.947 56.400 0.007 0.000 0.961 40 E CB 0.897 30.601 29.700 0.007 0.000 1.030 40 E HN 0.775 nan 8.360 nan 0.000 0.483 41 T N -2.528 112.028 114.554 0.004 0.000 3.426 41 T HA 0.164 4.512 4.350 -0.004 0.000 0.195 41 T C 1.167 175.867 174.700 0.001 0.000 0.963 41 T CA -0.237 61.865 62.100 0.003 0.000 1.154 41 T CB -0.033 68.837 68.868 0.003 0.000 1.377 41 T HN -0.195 nan 8.240 nan 0.000 0.342 42 E N 1.416 121.616 120.200 -0.000 0.000 2.489 42 E HA 0.404 4.751 4.350 -0.004 0.000 0.204 42 E C 1.362 177.959 176.600 -0.005 0.000 1.006 42 E CA 0.649 57.047 56.400 -0.003 0.000 0.936 42 E CB 0.619 30.316 29.700 -0.005 0.000 1.002 42 E HN 0.834 nan 8.360 nan 0.000 0.488 43 G N 1.116 109.915 108.800 -0.003 0.000 2.528 43 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.262 43 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.262 43 G C 0.033 174.927 174.900 -0.009 0.000 1.200 43 G CA -0.079 45.020 45.100 -0.003 0.000 0.951 43 G HN 0.093 nan 8.290 nan 0.000 0.566 44 V N 4.102 124.009 119.914 -0.012 0.000 2.508 44 V HA 0.432 4.549 4.120 -0.004 0.000 0.281 44 V C -1.022 175.040 176.094 -0.053 0.000 1.041 44 V CA -0.390 61.895 62.300 -0.025 0.000 1.016 44 V CB 0.955 32.770 31.823 -0.014 0.000 0.984 44 V HN 0.728 nan 8.190 nan 0.000 0.478 45 P HA 0.116 nan 4.420 nan 0.000 0.271 45 P C 0.928 178.132 177.300 -0.159 0.000 1.218 45 P CA -0.130 62.897 63.100 -0.122 0.000 0.780 45 P CB 0.903 32.504 31.700 -0.165 0.000 0.901 46 S N 1.265 116.892 115.700 -0.122 0.000 2.400 46 S HA -0.200 4.268 4.470 -0.004 0.000 0.232 46 S C 1.728 176.229 174.600 -0.164 0.000 1.025 46 S CA 1.893 60.028 58.200 -0.108 0.000 0.993 46 S CB -1.883 61.279 63.200 -0.063 0.000 0.808 46 S HN 0.666 nan 8.310 nan 0.000 0.478 47 T N 0.797 115.195 114.554 -0.260 0.000 2.746 47 T HA 0.055 4.403 4.350 -0.004 0.000 0.267 47 T C 2.026 176.385 174.700 -0.569 0.000 1.039 47 T CA 1.224 63.098 62.100 -0.377 0.000 1.142 47 T CB -0.993 67.595 68.868 -0.467 0.000 0.866 47 T HN 0.583 nan 8.240 nan 0.000 0.444 48 A N 1.428 123.781 122.820 -0.777 0.000 1.898 48 A HA 0.155 4.473 4.320 -0.004 0.000 0.216 48 A C 2.418 179.915 177.584 -0.146 0.000 1.181 48 A CA 1.229 52.975 52.037 -0.486 0.000 0.620 48 A CB -0.868 17.939 19.000 -0.321 0.000 0.819 48 A HN 0.554 nan 8.150 nan 0.000 0.442 49 I N -0.723 119.768 120.570 -0.131 0.000 2.163 49 I HA -0.313 3.855 4.170 -0.004 0.000 0.243 49 I C 2.839 178.936 176.117 -0.032 0.000 1.085 49 I CA 1.622 62.888 61.300 -0.056 0.000 1.347 49 I CB -0.274 37.696 38.000 -0.049 0.000 1.044 49 I HN 0.296 nan 8.210 nan 0.000 0.408 50 R N 0.197 120.672 120.500 -0.041 0.000 2.066 50 R HA -0.204 4.134 4.340 -0.004 0.000 0.232 50 R C 2.280 178.604 176.300 0.041 0.000 1.131 50 R CA 1.687 57.786 56.100 -0.003 0.000 0.955 50 R CB -0.382 29.915 30.300 -0.005 0.000 0.851 50 R HN 0.415 nan 8.270 nan 0.000 0.432 51 E N 1.086 121.328 120.200 0.071 0.000 2.051 51 E HA -0.194 4.153 4.350 -0.004 0.000 0.192 51 E C 1.923 178.581 176.600 0.097 0.000 0.991 51 E CA 1.240 57.739 56.400 0.164 0.000 0.799 51 E CB -0.035 29.859 29.700 0.324 0.000 0.748 51 E HN 0.266 nan 8.360 nan 0.000 0.449 52 I N 1.266 121.880 120.570 0.073 0.000 2.179 52 I HA -0.292 3.876 4.170 -0.004 0.000 0.242 52 I C 2.795 178.910 176.117 -0.004 0.000 1.088 52 I CA 1.391 62.705 61.300 0.024 0.000 1.357 52 I CB -0.484 37.527 38.000 0.019 0.000 1.051 52 I HN 0.227 nan 8.210 nan 0.000 0.409 53 S N 1.593 117.295 115.700 0.003 0.000 2.359 53 S HA -0.169 4.299 4.470 -0.004 0.000 0.224 53 S C 2.005 176.595 174.600 -0.017 0.000 1.035 53 S CA 1.180 59.377 58.200 -0.005 0.000 1.018 53 S CB -1.012 62.187 63.200 -0.002 0.000 0.876 53 S HN 0.407 nan 8.310 nan 0.000 0.448 54 L N -0.015 121.198 121.223 -0.016 0.000 2.072 54 L HA 0.035 4.373 4.340 -0.004 0.000 0.205 54 L C 2.570 179.370 176.870 -0.117 0.000 1.079 54 L CA 0.589 55.407 54.840 -0.037 0.000 0.752 54 L CB -0.601 41.467 42.059 0.015 0.000 0.906 54 L HN 0.269 nan 8.230 nan 0.000 0.436 55 L N 0.110 121.238 121.223 -0.159 0.000 2.141 55 L HA -0.153 4.185 4.340 -0.004 0.000 0.209 55 L C 2.440 179.232 176.870 -0.130 0.000 1.094 55 L CA 1.599 56.309 54.840 -0.218 0.000 0.763 55 L CB -0.779 41.175 42.059 -0.175 0.000 0.908 55 L HN 0.162 nan 8.230 nan 0.000 0.437 56 K N -0.722 119.626 120.400 -0.085 0.000 2.209 56 K HA -0.159 4.158 4.320 -0.004 0.000 0.204 56 K C 1.861 178.437 176.600 -0.041 0.000 1.048 56 K CA 1.146 57.398 56.287 -0.059 0.000 0.940 56 K CB 0.039 32.517 32.500 -0.037 0.000 0.729 56 K HN 0.447 nan 8.250 nan 0.000 0.451 57 E N 0.383 120.560 120.200 -0.038 0.000 2.122 57 E HA -0.017 4.331 4.350 -0.004 0.000 0.190 57 E C 0.112 176.712 176.600 -0.000 0.000 0.977 57 E CA 0.354 56.746 56.400 -0.013 0.000 0.820 57 E CB 0.209 29.904 29.700 -0.009 0.000 0.770 57 E HN 0.168 nan 8.360 nan 0.000 0.462 58 L N 2.825 124.034 121.223 -0.023 0.000 2.302 58 L HA 0.190 4.528 4.340 -0.004 0.000 0.285 58 L C -0.234 176.621 176.870 -0.025 0.000 1.090 58 L CA -0.174 54.701 54.840 0.059 0.000 0.866 58 L CB 0.212 42.267 42.059 -0.007 0.000 1.244 58 L HN -0.038 nan 8.230 nan 0.000 0.435 59 N N 2.815 121.499 118.700 -0.026 0.000 2.501 59 N HA 0.317 5.054 4.740 -0.004 0.000 0.245 59 N C -1.122 174.150 175.510 -0.396 0.000 0.974 59 N CA -0.513 52.448 53.050 -0.149 0.000 0.941 59 N CB 1.396 39.839 38.487 -0.072 0.000 1.122 59 N HN 0.541 nan 8.380 nan 0.000 0.507 60 H N 1.558 120.302 119.070 -0.544 0.000 3.046 60 H HA 0.269 4.823 4.556 -0.004 0.000 0.363 60 H C -2.090 173.031 175.328 -0.345 0.000 1.203 60 H CA -1.208 54.433 56.048 -0.677 0.000 1.169 60 H CB 2.081 31.137 29.762 -1.178 0.000 1.851 60 H HN 0.182 nan 8.280 nan 0.000 0.546 61 P HA -0.101 nan 4.420 nan 0.000 0.218 61 P C -0.255 176.984 177.300 -0.102 0.000 1.146 61 P CA 1.474 64.387 63.100 -0.311 0.000 0.813 61 P CB 0.184 31.660 31.700 -0.374 0.000 0.778 62 N N -1.315 117.453 118.700 0.114 0.000 2.273 62 N HA 0.233 4.970 4.740 -0.004 0.000 0.231 62 N C -0.209 175.352 175.510 0.086 0.000 1.134 62 N CA -0.091 53.028 53.050 0.116 0.000 0.856 62 N CB 0.185 38.746 38.487 0.124 0.000 1.068 62 N HN 0.135 nan 8.380 nan 0.000 0.510 63 I N 0.383 120.993 120.570 0.067 0.000 2.498 63 I HA 0.213 4.380 4.170 -0.004 0.000 0.290 63 I C -0.148 175.992 176.117 0.038 0.000 1.032 63 I CA -1.196 60.147 61.300 0.072 0.000 1.073 63 I CB 2.222 40.236 38.000 0.023 0.000 1.251 63 I HN -0.180 nan 8.210 nan 0.000 0.426 64 V N 6.629 126.597 119.914 0.089 0.000 2.694 64 V HA -0.020 4.097 4.120 -0.004 0.000 0.306 64 V C 0.397 176.559 176.094 0.113 0.000 1.054 64 V CA 0.346 62.702 62.300 0.094 0.000 1.161 64 V CB 0.847 32.735 31.823 0.107 0.000 0.916 64 V HN 0.716 nan 8.190 nan 0.000 0.490 65 K N 5.448 125.909 120.400 0.102 0.000 2.276 65 K HA 0.353 4.671 4.320 -0.004 0.000 0.285 65 K C -0.708 175.922 176.600 0.050 0.000 1.062 65 K CA -0.691 55.623 56.287 0.045 0.000 0.918 65 K CB 0.908 33.415 32.500 0.011 0.000 1.055 65 K HN 0.627 nan 8.250 nan 0.000 0.477 66 L N 6.545 127.708 121.223 -0.101 0.000 2.278 66 L HA 0.186 4.524 4.340 -0.004 0.000 0.287 66 L C 0.130 176.859 176.870 -0.234 0.000 1.072 66 L CA 0.331 54.943 54.840 -0.380 0.000 0.819 66 L CB 0.722 42.525 42.059 -0.427 0.000 1.176 66 L HN 0.826 nan 8.230 nan 0.000 0.435 67 L N 2.790 123.878 121.223 -0.225 0.000 2.253 67 L HA 0.341 4.678 4.340 -0.004 0.000 0.205 67 L C 0.034 176.852 176.870 -0.087 0.000 1.078 67 L CA 0.312 55.091 54.840 -0.102 0.000 0.805 67 L CB 0.003 42.041 42.059 -0.035 0.000 0.963 67 L HN 0.626 nan 8.230 nan 0.000 0.459 68 D N -1.777 118.542 120.400 -0.135 0.000 2.663 68 D HA 0.378 5.016 4.640 -0.004 0.000 0.233 68 D C -1.483 174.737 176.300 -0.134 0.000 1.240 68 D CA -0.192 53.761 54.000 -0.079 0.000 0.774 68 D CB 2.816 43.616 40.800 -0.001 0.000 1.443 68 D HN -0.349 nan 8.370 nan 0.000 0.441 69 V N 2.855 122.711 119.914 -0.098 0.000 2.444 69 V HA 0.506 4.623 4.120 -0.004 0.000 0.294 69 V C -0.018 175.939 176.094 -0.227 0.000 1.022 69 V CA -0.601 61.573 62.300 -0.211 0.000 0.850 69 V CB 1.459 33.119 31.823 -0.271 0.000 0.992 69 V HN 0.441 nan 8.190 nan 0.000 0.426 70 I N 4.619 125.088 120.570 -0.168 0.000 2.330 70 I HA 0.385 4.553 4.170 -0.004 0.000 0.289 70 I C 0.075 176.163 176.117 -0.048 0.000 1.001 70 I CA -0.363 60.926 61.300 -0.019 0.000 1.193 70 I CB 0.855 38.894 38.000 0.066 0.000 1.345 70 I HN 0.611 nan 8.210 nan 0.000 0.461 71 H N 5.554 124.674 119.070 0.082 0.000 2.508 71 H HA 0.231 4.784 4.556 -0.004 0.000 0.224 71 H C -0.022 175.346 175.328 0.067 0.000 1.723 71 H CA -0.301 55.785 56.048 0.064 0.000 1.251 71 H CB 0.042 29.827 29.762 0.039 0.000 1.627 71 H HN 0.495 nan 8.280 nan 0.000 0.543 72 T N -0.012 114.641 114.554 0.165 0.000 2.754 72 T HA 0.002 4.349 4.350 -0.004 0.000 0.286 72 T C 1.596 176.355 174.700 0.099 0.000 0.997 72 T CA -0.502 61.677 62.100 0.132 0.000 0.982 72 T CB 1.599 70.555 68.868 0.148 0.000 1.027 72 T HN 0.484 nan 8.240 nan 0.000 0.529 73 E N 0.614 120.860 120.200 0.076 0.000 2.077 73 E HA -0.141 4.207 4.350 -0.004 0.000 0.193 73 E C 1.539 178.166 176.600 0.046 0.000 0.989 73 E CA 1.376 57.809 56.400 0.055 0.000 0.800 73 E CB -0.085 29.642 29.700 0.044 0.000 0.746 73 E HN 0.564 nan 8.360 nan 0.000 0.452 74 N N -0.862 117.865 118.700 0.046 0.000 2.250 74 N HA 0.114 4.851 4.740 -0.004 0.000 0.190 74 N C -0.541 174.978 175.510 0.014 0.000 1.116 74 N CA 0.089 53.157 53.050 0.030 0.000 0.881 74 N CB 0.728 39.234 38.487 0.031 0.000 1.006 74 N HN -0.154 nan 8.380 nan 0.000 0.491 75 K N 0.467 120.877 120.400 0.018 0.000 2.502 75 K HA 0.442 4.759 4.320 -0.004 0.000 0.257 75 K C -1.932 174.640 176.600 -0.048 0.000 0.938 75 K CA -0.762 55.492 56.287 -0.055 0.000 0.819 75 K CB 2.497 34.930 32.500 -0.111 0.000 1.333 75 K HN -0.193 nan 8.250 nan 0.000 0.434 76 L N 2.632 123.775 121.223 -0.132 0.000 2.333 76 L HA 0.478 4.815 4.340 -0.004 0.000 0.280 76 L C -1.734 175.009 176.870 -0.211 0.000 1.004 76 L CA -0.375 54.406 54.840 -0.098 0.000 0.820 76 L CB 0.878 42.904 42.059 -0.056 0.000 1.247 76 L HN 0.524 nan 8.230 nan 0.000 0.416 77 Y N 5.203 125.464 120.300 -0.065 0.000 2.328 77 Y HA 0.534 5.082 4.550 -0.003 0.000 0.337 77 Y C -0.406 175.425 175.900 -0.115 0.000 0.966 77 Y CA -0.513 57.545 58.100 -0.070 0.000 1.136 77 Y CB 1.466 39.867 38.460 -0.097 0.000 1.170 77 Y HN 0.351 nan 8.280 nan 0.000 0.470 78 L N 4.952 126.207 121.223 0.055 0.000 2.282 78 L HA 0.505 4.842 4.340 -0.004 0.000 0.288 78 L C -0.701 176.118 176.870 -0.086 0.000 1.033 78 L CA -1.076 53.718 54.840 -0.077 0.000 0.807 78 L CB 1.054 43.086 42.059 -0.045 0.000 1.209 78 L HN 0.303 nan 8.230 nan 0.000 0.423 79 V N 3.947 123.727 119.914 -0.224 0.000 2.364 79 V HA 0.349 4.466 4.120 -0.004 0.000 0.272 79 V C -0.171 175.778 176.094 -0.241 0.000 1.036 79 V CA -0.192 62.002 62.300 -0.177 0.000 0.880 79 V CB 0.637 32.362 31.823 -0.162 0.000 0.991 79 V HN 0.379 nan 8.190 nan 0.000 0.460 80 F N 2.334 122.272 119.950 -0.019 0.000 2.507 80 F HA 0.461 4.986 4.527 -0.004 0.000 0.327 80 F C 0.841 176.658 175.800 0.028 0.000 1.068 80 F CA -1.051 56.949 58.000 -0.000 0.000 0.965 80 F CB 1.302 40.298 39.000 -0.006 0.000 1.192 80 F HN 0.638 nan 8.300 nan 0.000 0.476 81 E N 1.136 121.470 120.200 0.223 0.000 2.437 81 E HA -0.001 4.346 4.350 -0.004 0.000 0.263 81 E C -1.168 175.536 176.600 0.173 0.000 1.030 81 E CA -0.239 56.257 56.400 0.161 0.000 0.934 81 E CB 0.570 30.327 29.700 0.095 0.000 0.943 81 E HN 0.463 nan 8.360 nan 0.000 0.444 82 F N 3.173 123.118 119.950 -0.009 0.000 2.404 82 F HA 0.396 4.920 4.527 -0.004 0.000 0.345 82 F C -1.241 174.456 175.800 -0.171 0.000 1.110 82 F CA -0.802 57.150 58.000 -0.081 0.000 1.130 82 F CB 0.634 39.575 39.000 -0.099 0.000 1.129 82 F HN 0.390 nan 8.300 nan 0.000 0.500 83 L N 6.378 127.027 121.223 -0.958 0.000 2.346 83 L HA 0.330 4.668 4.340 -0.004 0.000 0.274 83 L C 1.113 177.264 176.870 -1.199 0.000 1.007 83 L CA -0.506 53.844 54.840 -0.817 0.000 0.818 83 L CB 1.760 43.584 42.059 -0.392 0.000 1.284 83 L HN 0.637 nan 8.230 nan 0.000 0.424 84 H N 0.389 119.128 119.070 -0.552 0.000 2.462 84 H HA 0.029 4.582 4.556 -0.004 0.000 0.292 84 H C 0.147 175.353 175.328 -0.203 0.000 1.049 84 H CA 0.552 56.423 56.048 -0.296 0.000 1.334 84 H CB 0.635 30.381 29.762 -0.026 0.000 1.404 84 H HN 0.443 nan 8.280 nan 0.000 0.544 85 Q N 1.347 121.085 119.800 -0.104 0.000 2.435 85 Q HA 0.199 4.537 4.340 -0.004 0.000 0.282 85 Q C -1.888 174.040 176.000 -0.121 0.000 1.020 85 Q CA -0.841 54.926 55.803 -0.060 0.000 0.820 85 Q CB 2.119 30.863 28.738 0.010 0.000 1.436 85 Q HN 0.280 nan 8.270 nan 0.000 0.395 86 D N 0.942 121.295 120.400 -0.079 0.000 2.268 86 D HA 0.248 4.886 4.640 -0.004 0.000 0.249 86 D C 0.464 176.745 176.300 -0.031 0.000 1.008 86 D CA -0.709 53.234 54.000 -0.094 0.000 0.939 86 D CB 0.864 41.607 40.800 -0.094 0.000 1.170 86 D HN 0.468 nan 8.370 nan 0.000 0.468 87 L N 0.594 121.780 121.223 -0.061 0.000 2.131 87 L HA -0.062 4.275 4.340 -0.004 0.000 0.210 87 L C 1.954 178.890 176.870 0.110 0.000 1.092 87 L CA 1.709 56.563 54.840 0.024 0.000 0.759 87 L CB -0.734 41.295 42.059 -0.049 0.000 0.903 87 L HN 0.533 nan 8.230 nan 0.000 0.435 88 K N 0.296 120.726 120.400 0.050 0.000 2.026 88 K HA -0.169 4.148 4.320 -0.004 0.000 0.208 88 K C 2.023 178.667 176.600 0.074 0.000 1.048 88 K CA 1.762 58.089 56.287 0.066 0.000 0.929 88 K CB -0.224 32.298 32.500 0.037 0.000 0.713 88 K HN 0.297 nan 8.250 nan 0.000 0.439 89 K N -0.807 119.632 120.400 0.066 0.000 2.097 89 K HA -0.119 4.198 4.320 -0.004 0.000 0.206 89 K C 2.113 178.771 176.600 0.096 0.000 1.049 89 K CA 1.408 57.734 56.287 0.066 0.000 0.933 89 K CB -0.336 32.197 32.500 0.056 0.000 0.717 89 K HN 0.136 nan 8.250 nan 0.000 0.442 90 F N 1.695 121.633 119.950 -0.020 0.000 2.134 90 F HA -0.139 4.385 4.527 -0.004 0.000 0.299 90 F C 2.052 177.843 175.800 -0.016 0.000 1.097 90 F CA 1.430 59.410 58.000 -0.034 0.000 1.264 90 F CB -0.090 38.886 39.000 -0.040 0.000 1.001 90 F HN -0.084 nan 8.300 nan 0.000 0.479 91 M N -0.227 119.377 119.600 0.006 0.000 2.132 91 M HA -0.197 4.281 4.480 -0.004 0.000 0.263 91 M C 1.764 178.016 176.300 -0.080 0.000 1.065 91 M CA 1.667 56.931 55.300 -0.059 0.000 1.122 91 M CB -0.615 32.029 32.600 0.073 0.000 1.365 91 M HN 0.012 nan 8.290 nan 0.000 0.411 92 D N 0.768 121.151 120.400 -0.027 0.000 2.117 92 D HA -0.102 4.536 4.640 -0.004 0.000 0.197 92 D C 1.942 178.210 176.300 -0.052 0.000 0.987 92 D CA 1.628 55.616 54.000 -0.019 0.000 0.829 92 D CB -0.164 40.644 40.800 0.013 0.000 0.961 92 D HN 0.336 nan 8.370 nan 0.000 0.460 93 A N 0.069 122.836 122.820 -0.089 0.000 2.067 93 A HA -0.055 4.262 4.320 -0.004 0.000 0.219 93 A C 2.026 179.524 177.584 -0.143 0.000 1.158 93 A CA 1.091 53.068 52.037 -0.100 0.000 0.661 93 A CB -0.014 18.931 19.000 -0.092 0.000 0.801 93 A HN 0.117 nan 8.150 nan 0.000 0.452 94 S N -0.532 115.033 115.700 -0.225 0.000 2.572 94 S HA 0.419 4.886 4.470 -0.004 0.000 0.228 94 S C 1.711 176.267 174.600 -0.073 0.000 0.963 94 S CA 0.283 58.386 58.200 -0.162 0.000 0.939 94 S CB 0.292 63.311 63.200 -0.301 0.000 0.804 94 S HN 0.706 nan 8.310 nan 0.000 0.480 95 A N 1.978 124.762 122.820 -0.059 0.000 1.908 95 A HA -0.066 4.251 4.320 -0.004 0.000 0.218 95 A C 1.881 179.450 177.584 -0.026 0.000 1.181 95 A CA 1.362 53.379 52.037 -0.033 0.000 0.627 95 A CB -0.504 18.483 19.000 -0.022 0.000 0.818 95 A HN 0.518 nan 8.150 nan 0.000 0.445 96 L N -0.954 120.255 121.223 -0.024 0.000 2.168 96 L HA -0.049 4.288 4.340 -0.004 0.000 0.203 96 L C 2.920 179.776 176.870 -0.023 0.000 1.078 96 L CA 1.506 56.334 54.840 -0.020 0.000 0.780 96 L CB -1.038 41.012 42.059 -0.015 0.000 0.939 96 L HN 0.588 nan 8.230 nan 0.000 0.451 97 T N -2.109 112.431 114.554 -0.022 0.000 2.857 97 T HA 0.211 4.558 4.350 -0.004 0.000 0.266 97 T C 1.156 175.827 174.700 -0.050 0.000 1.048 97 T CA 0.525 62.604 62.100 -0.035 0.000 1.139 97 T CB -0.381 68.471 68.868 -0.026 0.000 0.874 97 T HN 0.500 nan 8.240 nan 0.000 0.455 98 G N 0.892 109.677 108.800 -0.025 0.000 2.795 98 G HA2 -0.036 3.922 3.960 -0.004 0.000 0.664 98 G HA3 -0.036 3.922 3.960 -0.004 0.000 0.664 98 G C -0.792 174.120 174.900 0.019 0.000 1.381 98 G CA -0.475 44.619 45.100 -0.010 0.000 0.853 98 G HN 0.708 nan 8.290 nan 0.000 0.545 99 I N 1.562 122.187 120.570 0.092 0.000 2.378 99 I HA 0.358 4.526 4.170 -0.004 0.000 0.291 99 I C -2.021 174.138 176.117 0.071 0.000 0.992 99 I CA -2.150 59.279 61.300 0.214 0.000 1.154 99 I CB 2.273 40.499 38.000 0.375 0.000 1.315 99 I HN 0.246 nan 8.210 nan 0.000 0.448 100 P HA 0.065 nan 4.420 nan 0.000 0.265 100 P C 0.847 178.174 177.300 0.045 0.000 1.193 100 P CA -0.101 62.987 63.100 -0.020 0.000 0.765 100 P CB 0.869 32.534 31.700 -0.059 0.000 0.823 101 L N 5.471 126.722 121.223 0.046 0.000 2.043 101 L HA -0.159 4.179 4.340 -0.004 0.000 0.212 101 L C -0.733 176.169 176.870 0.053 0.000 1.075 101 L CA 2.198 57.091 54.840 0.089 0.000 0.752 101 L CB -1.238 40.875 42.059 0.089 0.000 0.891 101 L HN 0.453 nan 8.230 nan 0.000 0.432 102 P HA -0.196 nan 4.420 nan 0.000 0.216 102 P C 1.576 178.843 177.300 -0.055 0.000 1.150 102 P CA 1.116 64.188 63.100 -0.046 0.000 0.837 102 P CB 0.049 31.717 31.700 -0.053 0.000 0.786 103 L N -0.977 120.208 121.223 -0.064 0.000 2.109 103 L HA -0.056 4.281 4.340 -0.004 0.000 0.207 103 L C 2.171 178.914 176.870 -0.212 0.000 1.086 103 L CA 1.528 56.241 54.840 -0.212 0.000 0.760 103 L CB -0.993 40.959 42.059 -0.178 0.000 0.910 103 L HN -0.151 nan 8.230 nan 0.000 0.437 104 I N -0.428 120.166 120.570 0.040 0.000 2.163 104 I HA -0.346 3.821 4.170 -0.004 0.000 0.243 104 I C 2.559 178.839 176.117 0.271 0.000 1.085 104 I CA 1.658 63.089 61.300 0.219 0.000 1.347 104 I CB -0.425 37.762 38.000 0.312 0.000 1.044 104 I HN 0.293 nan 8.210 nan 0.000 0.408 105 K N 0.494 121.025 120.400 0.218 0.000 2.057 105 K HA -0.221 4.096 4.320 -0.004 0.000 0.207 105 K C 2.385 179.152 176.600 0.278 0.000 1.049 105 K CA 1.856 58.273 56.287 0.216 0.000 0.931 105 K CB -0.121 32.289 32.500 -0.151 0.000 0.714 105 K HN 0.151 nan 8.250 nan 0.000 0.440 106 S N -0.495 115.280 115.700 0.125 0.000 2.356 106 S HA -0.159 4.309 4.470 -0.004 0.000 0.223 106 S C 1.932 176.701 174.600 0.282 0.000 1.032 106 S CA 1.020 59.307 58.200 0.144 0.000 1.005 106 S CB -0.370 62.834 63.200 0.006 0.000 0.867 106 S HN 0.375 nan 8.310 nan 0.000 0.449 107 Y N 1.124 121.505 120.300 0.135 0.000 2.145 107 Y HA 0.004 4.552 4.550 -0.004 0.000 0.286 107 Y C 2.329 178.285 175.900 0.094 0.000 1.145 107 Y CA 0.603 58.756 58.100 0.089 0.000 1.148 107 Y CB -1.307 37.199 38.460 0.078 0.000 0.981 107 Y HN 0.295 nan 8.280 nan 0.000 0.507 108 L N -0.917 120.499 121.223 0.322 0.000 2.046 108 L HA -0.222 4.115 4.340 -0.004 0.000 0.208 108 L C 2.255 179.213 176.870 0.147 0.000 1.077 108 L CA 1.495 56.463 54.840 0.212 0.000 0.747 108 L CB -1.084 41.064 42.059 0.148 0.000 0.896 108 L HN 0.122 nan 8.230 nan 0.000 0.432 109 F N 0.127 120.044 119.950 -0.054 0.000 2.102 109 F HA -0.249 4.275 4.527 -0.004 0.000 0.298 109 F C 2.500 178.162 175.800 -0.231 0.000 1.105 109 F CA 1.958 59.665 58.000 -0.489 0.000 1.239 109 F CB -0.360 38.372 39.000 -0.447 0.000 0.991 109 F HN 0.224 nan 8.300 nan 0.000 0.474 110 Q N -0.084 119.697 119.800 -0.031 0.000 2.079 110 Q HA -0.162 4.175 4.340 -0.004 0.000 0.200 110 Q C 2.366 178.305 176.000 -0.102 0.000 0.974 110 Q CA 1.708 57.466 55.803 -0.074 0.000 0.840 110 Q CB -0.305 28.468 28.738 0.058 0.000 0.898 110 Q HN 0.450 nan 8.270 nan 0.000 0.430 111 L N 0.299 121.482 121.223 -0.067 0.000 2.046 111 L HA -0.214 4.124 4.340 -0.004 0.000 0.208 111 L C 2.264 179.058 176.870 -0.126 0.000 1.077 111 L CA 0.967 55.754 54.840 -0.089 0.000 0.747 111 L CB -0.371 41.653 42.059 -0.058 0.000 0.896 111 L HN 0.246 nan 8.230 nan 0.000 0.432 112 L N -0.967 120.163 121.223 -0.155 0.000 2.093 112 L HA -0.208 4.129 4.340 -0.004 0.000 0.208 112 L C 2.730 179.466 176.870 -0.223 0.000 1.085 112 L CA 1.121 55.858 54.840 -0.172 0.000 0.755 112 L CB -0.456 41.494 42.059 -0.181 0.000 0.904 112 L HN 0.327 nan 8.230 nan 0.000 0.435 113 Q N -0.286 119.328 119.800 -0.310 0.000 2.050 113 Q HA -0.168 4.169 4.340 -0.004 0.000 0.202 113 Q C 2.327 178.154 176.000 -0.288 0.000 0.980 113 Q CA 1.604 57.255 55.803 -0.254 0.000 0.840 113 Q CB -0.463 28.148 28.738 -0.212 0.000 0.898 113 Q HN 0.618 nan 8.270 nan 0.000 0.424 114 G N 0.978 109.619 108.800 -0.265 0.000 2.418 114 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.217 114 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.217 114 G C 1.374 176.156 174.900 -0.198 0.000 1.158 114 G CA 0.586 45.488 45.100 -0.330 0.000 0.771 114 G HN 0.213 nan 8.290 nan 0.000 0.545 115 L N 1.132 122.246 121.223 -0.182 0.000 2.109 115 L HA 0.290 4.628 4.340 -0.004 0.000 0.207 115 L C 3.067 179.752 176.870 -0.309 0.000 1.086 115 L CA 1.827 56.514 54.840 -0.253 0.000 0.760 115 L CB -0.594 41.325 42.059 -0.234 0.000 0.910 115 L HN 0.223 nan 8.230 nan 0.000 0.437 116 A N -1.029 121.701 122.820 -0.151 0.000 1.940 116 A HA -0.275 4.042 4.320 -0.004 0.000 0.219 116 A C 2.263 179.863 177.584 0.028 0.000 1.176 116 A CA 1.879 53.897 52.037 -0.032 0.000 0.631 116 A CB -1.129 17.862 19.000 -0.015 0.000 0.814 116 A HN 0.506 nan 8.150 nan 0.000 0.446 117 F N 0.298 120.145 119.950 -0.170 0.000 2.102 117 F HA -0.236 4.288 4.527 -0.004 0.000 0.298 117 F C 2.539 178.381 175.800 0.071 0.000 1.105 117 F CA 1.711 59.656 58.000 -0.092 0.000 1.239 117 F CB -0.522 38.213 39.000 -0.442 0.000 0.991 117 F HN 0.318 nan 8.300 nan 0.000 0.474 118 C N -0.021 119.351 119.300 0.120 0.000 2.413 118 C HA -0.221 4.236 4.460 -0.004 0.000 0.277 118 C C 2.742 177.867 174.990 0.225 0.000 1.228 118 C CA 1.288 60.401 59.018 0.158 0.000 1.731 118 C CB -1.545 26.296 27.740 0.168 0.000 2.042 118 C HN 0.508 nan 8.230 nan 0.000 0.468 119 H N 0.374 119.564 119.070 0.200 0.000 2.423 119 H HA -0.042 4.512 4.556 -0.004 0.000 0.297 119 H C 2.468 177.883 175.328 0.145 0.000 1.075 119 H CA 1.549 57.754 56.048 0.262 0.000 1.342 119 H CB -0.789 29.105 29.762 0.220 0.000 1.395 119 H HN 0.379 nan 8.280 nan 0.000 0.530 120 S N 0.006 115.790 115.700 0.140 0.000 2.447 120 S HA -0.106 4.361 4.470 -0.004 0.000 0.233 120 S C 0.691 175.080 174.600 -0.352 0.000 1.006 120 S CA 0.803 58.950 58.200 -0.089 0.000 0.957 120 S CB -0.122 62.989 63.200 -0.148 0.000 0.773 120 S HN 0.589 nan 8.310 nan 0.000 0.507 121 H N 0.426 119.365 119.070 -0.218 0.000 2.469 121 H HA 0.291 4.844 4.556 -0.004 0.000 0.286 121 H C 0.318 175.503 175.328 -0.238 0.000 1.106 121 H CA -0.333 55.563 56.048 -0.253 0.000 1.055 121 H CB 0.055 29.611 29.762 -0.343 0.000 1.618 121 H HN 0.209 nan 8.280 nan 0.000 0.559 122 R N -1.508 118.823 120.500 -0.282 0.000 3.405 122 R HA -0.153 4.185 4.340 -0.004 0.000 0.258 122 R C -1.583 174.350 176.300 -0.611 0.000 1.030 122 R CA 0.492 56.046 56.100 -0.911 0.000 0.691 122 R CB -3.260 26.471 30.300 -0.948 0.000 1.093 122 R HN 0.137 nan 8.270 nan 0.000 0.448 123 V N 1.280 121.231 119.914 0.063 0.000 2.409 123 V HA 0.454 4.572 4.120 -0.004 0.000 0.291 123 V C 0.537 176.994 176.094 0.605 0.000 1.020 123 V CA -0.862 61.622 62.300 0.306 0.000 0.848 123 V CB 1.773 33.757 31.823 0.268 0.000 0.990 123 V HN 0.315 nan 8.190 nan 0.000 0.430 124 L N 4.236 125.791 121.223 0.554 0.000 2.292 124 L HA 0.447 4.784 4.340 -0.004 0.000 0.284 124 L C 1.413 178.456 176.870 0.290 0.000 1.065 124 L CA -0.534 54.563 54.840 0.429 0.000 0.806 124 L CB 1.012 43.237 42.059 0.277 0.000 1.175 124 L HN 0.747 nan 8.230 nan 0.000 0.431 125 H N 4.558 123.719 119.070 0.151 0.000 2.294 125 H HA 0.026 4.579 4.556 -0.004 0.000 0.306 125 H C 0.721 176.015 175.328 -0.057 0.000 1.065 125 H CA 1.391 57.390 56.048 -0.083 0.000 1.343 125 H CB 0.539 30.156 29.762 -0.242 0.000 1.396 125 H HN 0.608 nan 8.280 nan 0.000 0.506 126 R N -0.224 120.395 120.500 0.199 0.000 3.963 126 R HA -0.179 4.159 4.340 -0.004 0.000 0.394 126 R C -0.611 175.746 176.300 0.096 0.000 1.131 126 R CA 1.058 57.226 56.100 0.114 0.000 1.059 126 R CB -1.707 28.637 30.300 0.074 0.000 1.614 126 R HN 0.345 nan 8.270 nan 0.000 0.546 127 D N 0.201 120.748 120.400 0.246 0.000 3.007 127 D HA 0.195 4.832 4.640 -0.004 0.000 0.363 127 D C -0.637 175.718 176.300 0.091 0.000 1.474 127 D CA -0.219 53.861 54.000 0.134 0.000 0.767 127 D CB 0.366 41.184 40.800 0.029 0.000 1.227 127 D HN 0.132 nan 8.370 nan 0.000 0.471 128 L N 2.270 123.475 121.223 -0.031 0.000 2.454 128 L HA 0.258 4.596 4.340 -0.004 0.000 0.284 128 L C 0.560 177.231 176.870 -0.332 0.000 1.139 128 L CA 0.202 54.886 54.840 -0.259 0.000 0.911 128 L CB -0.173 41.743 42.059 -0.238 0.000 1.262 128 L HN 0.035 nan 8.230 nan 0.000 0.453 129 K N 2.367 122.512 120.400 -0.425 0.000 2.400 129 K HA 0.595 4.912 4.320 -0.004 0.000 0.246 129 K C -2.534 173.815 176.600 -0.418 0.000 0.995 129 K CA -1.971 53.871 56.287 -0.741 0.000 0.840 129 K CB 1.654 33.785 32.500 -0.615 0.000 1.293 129 K HN -0.186 nan 8.250 nan 0.000 0.445 130 P HA -0.150 nan 4.420 nan 0.000 0.219 130 P C 0.722 177.949 177.300 -0.122 0.000 1.146 130 P CA 1.186 64.201 63.100 -0.142 0.000 0.808 130 P CB 0.174 31.865 31.700 -0.015 0.000 0.779 131 Q N -0.958 118.765 119.800 -0.127 0.000 2.291 131 Q HA -0.083 4.254 4.340 -0.004 0.000 0.206 131 Q C 1.217 177.140 176.000 -0.129 0.000 0.976 131 Q CA 1.083 56.821 55.803 -0.107 0.000 0.875 131 Q CB -0.673 28.005 28.738 -0.099 0.000 0.927 131 Q HN 0.259 nan 8.270 nan 0.000 0.450 132 N N -0.619 117.990 118.700 -0.152 0.000 2.270 132 N HA 0.143 4.881 4.740 -0.004 0.000 0.198 132 N C -0.832 174.580 175.510 -0.164 0.000 1.117 132 N CA 0.210 53.175 53.050 -0.142 0.000 0.845 132 N CB 0.643 39.063 38.487 -0.112 0.000 0.980 132 N HN 0.184 nan 8.380 nan 0.000 0.486 133 L N 1.266 122.383 121.223 -0.177 0.000 2.325 133 L HA 0.504 4.841 4.340 -0.004 0.000 0.281 133 L C -0.534 176.214 176.870 -0.204 0.000 1.004 133 L CA -0.506 54.218 54.840 -0.194 0.000 0.823 133 L CB 1.679 43.615 42.059 -0.205 0.000 1.236 133 L HN -0.258 nan 8.230 nan 0.000 0.415 134 L N 5.253 126.350 121.223 -0.209 0.000 2.329 134 L HA 0.670 5.008 4.340 -0.004 0.000 0.279 134 L C -0.258 176.458 176.870 -0.255 0.000 1.014 134 L CA -0.740 53.967 54.840 -0.221 0.000 0.814 134 L CB 2.128 44.062 42.059 -0.208 0.000 1.257 134 L HN 0.569 nan 8.230 nan 0.000 0.424 135 I N -0.179 120.234 120.570 -0.262 0.000 2.646 135 I HA 0.642 4.810 4.170 -0.004 0.000 0.299 135 I C -0.909 175.139 176.117 -0.115 0.000 1.036 135 I CA -0.661 60.478 61.300 -0.267 0.000 1.074 135 I CB 2.120 39.860 38.000 -0.434 0.000 1.258 135 I HN 0.617 nan 8.210 nan 0.000 0.430 136 N N 1.418 120.096 118.700 -0.036 0.000 2.741 136 N HA 0.346 5.084 4.740 -0.004 0.000 0.310 136 N C 0.624 176.099 175.510 -0.057 0.000 1.295 136 N CA -0.128 52.992 53.050 0.116 0.000 0.893 136 N CB 0.561 39.156 38.487 0.180 0.000 1.247 136 N HN 0.747 nan 8.380 nan 0.000 0.596 137 T N -3.469 110.958 114.554 -0.212 0.000 3.035 137 T HA 0.033 4.381 4.350 -0.004 0.000 0.268 137 T C 0.626 175.279 174.700 -0.079 0.000 1.109 137 T CA 0.869 62.839 62.100 -0.216 0.000 1.119 137 T CB -0.351 68.317 68.868 -0.334 0.000 0.900 137 T HN 0.615 nan 8.240 nan 0.000 0.503 138 E N 0.702 120.883 120.200 -0.031 0.000 2.474 138 E HA 0.329 4.677 4.350 -0.004 0.000 0.195 138 E C 1.471 178.082 176.600 0.018 0.000 1.039 138 E CA 0.234 56.634 56.400 -0.000 0.000 0.881 138 E CB 0.256 29.964 29.700 0.014 0.000 0.970 138 E HN 0.679 nan 8.360 nan 0.000 0.486 139 G N 1.345 110.167 108.800 0.037 0.000 2.184 139 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.206 139 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.206 139 G C 0.341 175.342 174.900 0.169 0.000 0.995 139 G CA -0.096 45.056 45.100 0.088 0.000 0.651 139 G HN 0.421 nan 8.290 nan 0.000 0.511 140 A N -0.111 122.764 122.820 0.092 0.000 2.340 140 A HA 0.811 5.129 4.320 -0.004 0.000 0.268 140 A C 0.025 177.592 177.584 -0.028 0.000 1.100 140 A CA 0.223 52.292 52.037 0.053 0.000 0.803 140 A CB 0.835 19.840 19.000 0.008 0.000 1.043 140 A HN 1.353 nan 8.150 nan 0.000 0.488 141 I N 0.628 121.146 120.570 -0.088 0.000 2.608 141 I HA 0.558 4.726 4.170 -0.004 0.000 0.295 141 I C -0.861 175.168 176.117 -0.146 0.000 1.049 141 I CA -0.633 60.510 61.300 -0.261 0.000 1.063 141 I CB 1.807 39.485 38.000 -0.537 0.000 1.248 141 I HN 0.703 nan 8.210 nan 0.000 0.424 142 K N 7.274 127.584 120.400 -0.149 0.000 2.464 142 K HA 0.516 4.833 4.320 -0.004 0.000 0.253 142 K C -1.464 175.096 176.600 -0.067 0.000 0.933 142 K CA -0.826 55.416 56.287 -0.074 0.000 0.801 142 K CB 2.470 34.943 32.500 -0.045 0.000 1.271 142 K HN 0.501 nan 8.250 nan 0.000 0.430 143 L N 2.240 123.464 121.223 0.000 0.000 2.410 143 L HA 0.405 4.742 4.340 -0.004 0.000 0.273 143 L C 0.234 177.229 176.870 0.208 0.000 1.152 143 L CA -0.085 54.769 54.840 0.023 0.000 0.855 143 L CB 0.647 42.749 42.059 0.071 0.000 1.129 143 L HN 0.770 nan 8.230 nan 0.000 0.463 144 A N 2.050 124.938 122.820 0.113 0.000 2.530 144 A HA 0.549 4.866 4.320 -0.004 0.000 0.288 144 A C -0.590 177.089 177.584 0.159 0.000 1.172 144 A CA -0.464 51.672 52.037 0.165 0.000 0.733 144 A CB 1.223 20.194 19.000 -0.048 0.000 1.320 144 A HN 0.718 nan 8.150 nan 0.000 0.419 145 D N -1.346 119.110 120.400 0.094 0.000 3.508 145 D HA -0.152 4.485 4.640 -0.004 0.000 0.232 145 D C -0.692 175.597 176.300 -0.019 0.000 1.131 145 D CA 0.677 54.696 54.000 0.031 0.000 1.040 145 D CB -1.010 39.752 40.800 -0.063 0.000 0.879 145 D HN 0.424 nan 8.370 nan 0.000 0.407 146 F N 0.341 120.269 119.950 -0.037 0.000 2.663 146 F HA 0.312 4.837 4.527 -0.004 0.000 0.299 146 F C 2.253 178.033 175.800 -0.033 0.000 1.143 146 F CA 0.314 58.238 58.000 -0.126 0.000 1.387 146 F CB 0.351 39.345 39.000 -0.010 0.000 1.019 146 F HN 0.363 nan 8.300 nan 0.000 0.523 147 G N -0.268 108.637 108.800 0.173 0.000 2.432 147 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.219 147 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.219 147 G C 1.400 176.331 174.900 0.052 0.000 1.135 147 G CA 0.601 45.833 45.100 0.220 0.000 0.767 147 G HN 0.220 nan 8.290 nan 0.000 0.550 148 L N 0.804 122.004 121.223 -0.038 0.000 2.653 148 L HA 0.534 4.872 4.340 -0.004 0.000 0.231 148 L C 1.575 178.399 176.870 -0.077 0.000 1.153 148 L CA -0.930 53.877 54.840 -0.056 0.000 0.933 148 L CB -0.422 41.599 42.059 -0.064 0.000 1.175 148 L HN 0.222 nan 8.230 nan 0.000 0.473 149 A N 0.370 123.139 122.820 -0.086 0.000 2.313 149 A HA 0.629 4.946 4.320 -0.004 0.000 0.261 149 A C 0.190 177.792 177.584 0.031 0.000 1.090 149 A CA -0.233 51.788 52.037 -0.027 0.000 0.807 149 A CB 0.434 19.489 19.000 0.093 0.000 1.055 149 A HN 0.295 nan 8.150 nan 0.000 0.492 150 R N -0.238 120.295 120.500 0.056 0.000 2.535 150 R HA 0.561 4.899 4.340 -0.004 0.000 0.274 150 R C -0.949 175.368 176.300 0.029 0.000 1.090 150 R CA 0.345 56.436 56.100 -0.015 0.000 0.930 150 R CB 1.066 31.283 30.300 -0.138 0.000 1.223 150 R HN 1.156 nan 8.270 nan 0.000 0.441 151 A N 5.160 127.967 122.820 -0.022 0.000 2.404 151 A HA 0.496 4.813 4.320 -0.004 0.000 0.273 151 A C -0.467 177.075 177.584 -0.069 0.000 1.144 151 A CA -0.362 51.643 52.037 -0.054 0.000 0.806 151 A CB -0.506 18.456 19.000 -0.065 0.000 1.080 151 A HN 0.625 nan 8.150 nan 0.000 0.509 152 F N 1.677 121.584 119.950 -0.073 0.000 2.509 152 F HA 0.869 5.394 4.527 -0.004 0.000 0.334 152 F C 0.535 176.368 175.800 0.055 0.000 1.060 152 F CA -0.756 57.224 58.000 -0.033 0.000 0.997 152 F CB 0.905 39.921 39.000 0.026 0.000 1.271 152 F HN 0.605 nan 8.300 nan 0.000 0.488 153 G N -0.134 108.893 108.800 0.378 0.000 2.537 153 G HA2 0.589 4.547 3.960 -0.004 0.000 0.323 153 G HA3 0.589 4.547 3.960 -0.004 0.000 0.323 153 G C -1.928 173.135 174.900 0.273 0.000 1.207 153 G CA -1.067 44.151 45.100 0.196 0.000 0.976 153 G HN 0.671 nan 8.290 nan 0.000 0.487 154 V N 2.593 122.586 119.914 0.130 0.000 2.378 154 V HA 0.394 4.512 4.120 -0.004 0.000 0.288 154 V C -1.485 174.625 176.094 0.026 0.000 1.016 154 V CA -1.004 61.357 62.300 0.102 0.000 0.840 154 V CB 1.032 32.905 31.823 0.083 0.000 0.994 154 V HN 0.801 nan 8.190 nan 0.000 0.431 155 P HA 0.418 nan 4.420 nan 0.000 0.276 155 P C -0.199 177.065 177.300 -0.060 0.000 1.252 155 P CA -0.305 62.760 63.100 -0.059 0.000 0.802 155 P CB 1.106 32.714 31.700 -0.153 0.000 1.035 156 V N -0.408 119.443 119.914 -0.106 0.000 2.999 156 V HA 0.250 4.367 4.120 -0.004 0.000 0.307 156 V C 0.659 176.549 176.094 -0.339 0.000 1.084 156 V CA -0.320 61.903 62.300 -0.129 0.000 1.155 156 V CB -0.217 31.484 31.823 -0.203 0.000 0.975 156 V HN 0.889 nan 8.190 nan 0.000 0.490 157 R N 1.742 121.994 120.500 -0.413 0.000 2.944 157 R HA 0.609 4.946 4.340 -0.004 0.000 0.233 157 R C -0.219 175.724 176.300 -0.595 0.000 1.346 157 R CA -0.667 55.255 56.100 -0.297 0.000 1.082 157 R CB 0.430 30.660 30.300 -0.116 0.000 1.434 157 R HN 0.614 nan 8.270 nan 0.000 0.510 158 T N 1.534 115.945 114.554 -0.239 0.000 2.853 158 T HA 0.150 4.497 4.350 -0.004 0.000 0.298 158 T C -0.874 173.606 174.700 -0.366 0.000 0.978 158 T CA 0.459 62.367 62.100 -0.319 0.000 1.152 158 T CB -0.165 68.591 68.868 -0.185 0.000 0.914 158 T HN 0.247 nan 8.240 nan 0.000 0.539 162 E N 2.988 123.191 120.200 0.005 0.000 2.323 162 E HA 0.275 4.622 4.350 -0.004 0.000 0.313 162 E C -0.019 176.532 176.600 -0.083 0.000 1.236 162 E CA 0.139 56.499 56.400 -0.066 0.000 1.333 162 E CB 0.355 30.078 29.700 0.039 0.000 1.138 162 E HN 0.333 nan 8.360 nan 0.000 0.492 163 V N -2.442 117.368 119.914 -0.173 0.000 2.962 163 V HA 0.701 4.818 4.120 -0.004 0.000 0.313 163 V C -0.238 175.770 176.094 -0.143 0.000 1.099 163 V CA -1.435 60.793 62.300 -0.120 0.000 0.971 163 V CB 1.989 33.758 31.823 -0.090 0.000 1.028 163 V HN 0.092 nan 8.190 nan 0.000 0.430 164 V N 0.371 120.247 119.914 -0.063 0.000 3.493 164 V HA -0.154 3.963 4.120 -0.004 0.000 0.498 164 V C 0.508 176.611 176.094 0.015 0.000 0.682 164 V CA 1.072 63.370 62.300 -0.003 0.000 2.046 164 V CB -1.661 30.169 31.823 0.011 0.000 2.479 164 V HN 1.729 nan 8.190 nan 0.000 0.507 165 T N 4.607 119.196 114.554 0.059 0.000 2.937 165 T HA 0.260 4.607 4.350 -0.004 0.000 0.316 165 T C 1.029 175.799 174.700 0.117 0.000 1.079 165 T CA 0.548 62.680 62.100 0.053 0.000 1.131 165 T CB 0.585 69.475 68.868 0.036 0.000 1.000 165 T HN 0.977 nan 8.240 nan 0.000 0.549 166 L N 5.167 126.413 121.223 0.038 0.000 2.034 166 L HA -0.101 4.237 4.340 -0.004 0.000 0.217 166 L C 1.852 178.869 176.870 0.246 0.000 1.077 166 L CA 2.149 57.048 54.840 0.099 0.000 0.769 166 L CB -0.754 41.357 42.059 0.087 0.000 0.890 166 L HN 0.812 nan 8.230 nan 0.000 0.435 167 W N -1.267 120.029 121.300 -0.005 0.000 2.421 167 W HA -0.133 4.525 4.660 -0.004 0.000 0.270 167 W C 1.788 178.107 176.519 -0.333 0.000 1.233 167 W CA 0.683 57.898 57.345 -0.217 0.000 1.226 167 W CB -1.011 28.185 29.460 -0.440 0.000 1.121 167 W HN 0.299 nan 8.180 nan 0.000 0.579 168 Y N -1.045 119.486 120.300 0.386 0.000 2.531 168 Y HA 0.273 4.821 4.550 -0.004 0.000 0.249 168 Y C 1.132 177.254 175.900 0.371 0.000 1.168 168 Y CA -0.659 57.663 58.100 0.371 0.000 1.226 168 Y CB -0.247 38.358 38.460 0.242 0.000 1.177 168 Y HN -0.353 nan 8.280 nan 0.000 0.527 169 R N 1.911 122.592 120.500 0.302 0.000 2.298 169 R HA 0.567 4.905 4.340 -0.004 0.000 0.310 169 R C 0.095 176.258 176.300 -0.227 0.000 1.068 169 R CA -0.261 55.870 56.100 0.052 0.000 0.957 169 R CB 0.454 30.738 30.300 -0.028 0.000 1.003 169 R HN 0.225 nan 8.270 nan 0.000 0.454 170 A N 6.407 128.953 122.820 -0.456 0.000 2.445 170 A HA 0.221 4.538 4.320 -0.004 0.000 0.242 170 A C -1.554 175.588 177.584 -0.738 0.000 1.075 170 A CA -1.331 50.071 52.037 -1.058 0.000 0.777 170 A CB 0.159 18.841 19.000 -0.529 0.000 1.013 170 A HN 0.709 nan 8.150 nan 0.000 0.493 171 P HA -0.237 nan 4.420 nan 0.000 0.216 171 P C 1.127 178.304 177.300 -0.206 0.000 1.150 171 P CA 1.721 64.580 63.100 -0.402 0.000 0.843 171 P CB -0.004 31.547 31.700 -0.248 0.000 0.787 172 E N 0.362 120.456 120.200 -0.177 0.000 2.204 172 E HA -0.139 4.208 4.350 -0.004 0.000 0.195 172 E C 2.002 178.579 176.600 -0.038 0.000 0.990 172 E CA 1.019 57.386 56.400 -0.055 0.000 0.821 172 E CB -1.043 28.662 29.700 0.008 0.000 0.750 172 E HN 0.316 nan 8.360 nan 0.000 0.477 173 I N 0.821 121.311 120.570 -0.134 0.000 2.277 173 I HA -0.168 3.999 4.170 -0.004 0.000 0.243 173 I C 2.677 178.766 176.117 -0.046 0.000 1.094 173 I CA 0.507 61.722 61.300 -0.142 0.000 1.393 173 I CB -0.241 37.558 38.000 -0.334 0.000 1.078 173 I HN -0.011 nan 8.210 nan 0.000 0.417 174 L N 0.501 121.663 121.223 -0.103 0.000 2.079 174 L HA -0.209 4.128 4.340 -0.004 0.000 0.210 174 L C 2.266 179.139 176.870 0.004 0.000 1.081 174 L CA 1.468 56.273 54.840 -0.057 0.000 0.752 174 L CB -0.392 41.586 42.059 -0.134 0.000 0.896 174 L HN 0.291 nan 8.230 nan 0.000 0.433 175 L N -0.643 120.577 121.223 -0.006 0.000 2.591 175 L HA 0.159 4.496 4.340 -0.004 0.000 0.228 175 L C 1.247 178.129 176.870 0.020 0.000 1.133 175 L CA 0.364 55.211 54.840 0.011 0.000 0.880 175 L CB -0.474 41.593 42.059 0.013 0.000 1.033 175 L HN 0.432 nan 8.230 nan 0.000 0.450 176 G N 0.201 109.039 108.800 0.063 0.000 2.272 176 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.280 176 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.280 176 G C 0.229 175.146 174.900 0.028 0.000 1.067 176 G CA -0.105 45.033 45.100 0.063 0.000 0.902 176 G HN 0.319 nan 8.290 nan 0.000 0.500 177 C N -0.130 119.199 119.300 0.048 0.000 2.679 177 C HA 0.317 4.774 4.460 -0.004 0.000 0.417 177 C C 2.258 177.240 174.990 -0.013 0.000 1.302 177 C CA 0.509 59.538 59.018 0.018 0.000 1.973 177 C CB 0.964 28.736 27.740 0.054 0.000 2.715 177 C HN 0.846 nan 8.230 nan 0.000 0.628 178 K N 0.820 121.126 120.400 -0.156 0.000 2.211 178 K HA -0.080 4.237 4.320 -0.004 0.000 0.203 178 K C -0.440 175.872 176.600 -0.480 0.000 1.050 178 K CA 1.386 57.459 56.287 -0.356 0.000 0.945 178 K CB -0.030 32.149 32.500 -0.534 0.000 0.732 178 K HN 0.702 nan 8.250 nan 0.000 0.451 179 Y N 0.277 120.550 120.300 -0.044 0.000 2.446 179 Y HA 0.378 4.925 4.550 -0.004 0.000 0.345 179 Y C -0.683 175.217 175.900 -0.001 0.000 0.984 179 Y CA -1.622 56.403 58.100 -0.124 0.000 1.058 179 Y CB 1.490 39.867 38.460 -0.138 0.000 1.220 179 Y HN 0.080 nan 8.280 nan 0.000 0.455 180 Y N -1.236 119.128 120.300 0.107 0.000 2.588 180 Y HA 0.854 5.401 4.550 -0.004 0.000 0.343 180 Y C -0.603 175.302 175.900 0.007 0.000 1.065 180 Y CA -1.156 56.974 58.100 0.050 0.000 1.038 180 Y CB 1.773 40.259 38.460 0.043 0.000 1.297 180 Y HN 0.550 nan 8.280 nan 0.000 0.467 181 S N -0.588 115.195 115.700 0.138 0.000 3.331 181 S HA 0.315 4.783 4.470 -0.004 0.000 0.316 181 S C 0.969 175.493 174.600 -0.127 0.000 1.104 181 S CA -0.054 58.081 58.200 -0.108 0.000 0.977 181 S CB 0.557 63.646 63.200 -0.185 0.000 1.370 181 S HN 1.091 nan 8.310 nan 0.000 0.731 182 T N 0.586 114.921 114.554 -0.366 0.000 2.897 182 T HA -0.016 4.331 4.350 -0.004 0.000 0.271 182 T C 1.781 176.390 174.700 -0.152 0.000 1.084 182 T CA 1.545 63.332 62.100 -0.522 0.000 1.123 182 T CB -0.920 67.459 68.868 -0.816 0.000 0.865 182 T HN 0.721 nan 8.240 nan 0.000 0.496 183 A N 1.976 124.780 122.820 -0.026 0.000 1.978 183 A HA 0.025 4.342 4.320 -0.004 0.000 0.220 183 A C 2.734 180.425 177.584 0.178 0.000 1.170 183 A CA 1.858 53.956 52.037 0.100 0.000 0.636 183 A CB -1.189 17.872 19.000 0.101 0.000 0.810 183 A HN 0.863 nan 8.150 nan 0.000 0.448 184 V N -1.767 118.234 119.914 0.145 0.000 2.407 184 V HA -0.238 3.880 4.120 -0.004 0.000 0.248 184 V C 1.747 177.976 176.094 0.225 0.000 1.055 184 V CA 2.545 64.933 62.300 0.147 0.000 1.049 184 V CB -0.877 30.962 31.823 0.025 0.000 0.662 184 V HN 0.410 nan 8.190 nan 0.000 0.455 185 D N 0.376 120.914 120.400 0.230 0.000 2.178 185 D HA -0.044 4.594 4.640 -0.004 0.000 0.202 185 D C 2.213 178.660 176.300 0.245 0.000 0.974 185 D CA 1.388 55.540 54.000 0.253 0.000 0.841 185 D CB -0.097 40.917 40.800 0.357 0.000 0.953 185 D HN 0.425 nan 8.370 nan 0.000 0.478 186 I N 0.380 121.111 120.570 0.269 0.000 2.252 186 I HA -0.217 3.950 4.170 -0.004 0.000 0.245 186 I C 2.398 178.661 176.117 0.243 0.000 1.102 186 I CA 0.701 62.139 61.300 0.230 0.000 1.385 186 I CB -0.983 37.148 38.000 0.219 0.000 1.064 186 I HN 0.279 nan 8.210 nan 0.000 0.414 187 W N 2.167 123.546 121.300 0.132 0.000 2.317 187 W HA -0.288 4.370 4.660 -0.004 0.000 0.318 187 W C 2.608 179.232 176.519 0.175 0.000 1.227 187 W CA 2.167 59.598 57.345 0.143 0.000 1.269 187 W CB -0.390 29.145 29.460 0.126 0.000 1.155 187 W HN 0.110 nan 8.180 nan 0.000 0.484 188 S N 1.232 117.173 115.700 0.402 0.000 2.359 188 S HA -0.217 4.251 4.470 -0.004 0.000 0.224 188 S C 1.953 176.667 174.600 0.191 0.000 1.035 188 S CA 1.708 60.111 58.200 0.338 0.000 1.018 188 S CB -0.848 62.505 63.200 0.256 0.000 0.876 188 S HN 0.272 nan 8.310 nan 0.000 0.448 189 L N 0.866 122.162 121.223 0.121 0.000 2.141 189 L HA -0.071 4.266 4.340 -0.004 0.000 0.209 189 L C 2.687 179.618 176.870 0.103 0.000 1.094 189 L CA 1.083 55.974 54.840 0.084 0.000 0.763 189 L CB -1.124 40.970 42.059 0.057 0.000 0.908 189 L HN 0.440 nan 8.230 nan 0.000 0.437 190 G N -0.709 108.119 108.800 0.046 0.000 2.421 190 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.216 190 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.216 190 G C 1.631 176.497 174.900 -0.056 0.000 1.171 190 G CA 0.888 45.986 45.100 -0.002 0.000 0.775 190 G HN 0.393 nan 8.290 nan 0.000 0.543 191 C N 0.334 119.568 119.300 -0.111 0.000 2.413 191 C HA 0.011 4.468 4.460 -0.004 0.000 0.277 191 C C 2.840 177.883 174.990 0.088 0.000 1.265 191 C CA 0.532 59.510 59.018 -0.067 0.000 1.752 191 C CB -0.983 26.808 27.740 0.084 0.000 1.998 191 C HN 0.471 nan 8.230 nan 0.000 0.489 192 I N -0.180 120.505 120.570 0.192 0.000 2.315 192 I HA -0.159 4.008 4.170 -0.004 0.000 0.248 192 I C 2.413 178.660 176.117 0.217 0.000 1.117 192 I CA 1.196 62.616 61.300 0.200 0.000 1.404 192 I CB -0.519 37.556 38.000 0.125 0.000 1.071 192 I HN 0.230 nan 8.210 nan 0.000 0.419 193 F N 2.288 122.248 119.950 0.016 0.000 2.046 193 F HA -0.286 4.239 4.527 -0.004 0.000 0.297 193 F C 2.501 178.280 175.800 -0.035 0.000 1.123 193 F CA 1.467 59.470 58.000 0.005 0.000 1.199 193 F CB -1.009 37.964 39.000 -0.044 0.000 0.972 193 F HN 0.054 nan 8.300 nan 0.000 0.474 194 A N -0.112 122.606 122.820 -0.169 0.000 1.892 194 A HA -0.290 4.027 4.320 -0.004 0.000 0.218 194 A C 2.282 179.772 177.584 -0.157 0.000 1.188 194 A CA 1.972 53.821 52.037 -0.314 0.000 0.631 194 A CB -1.173 17.609 19.000 -0.363 0.000 0.822 194 A HN 0.594 nan 8.150 nan 0.000 0.447 195 E N -0.857 119.314 120.200 -0.049 0.000 2.153 195 E HA -0.158 4.189 4.350 -0.004 0.000 0.194 195 E C 2.032 178.670 176.600 0.063 0.000 0.988 195 E CA 1.147 57.553 56.400 0.010 0.000 0.811 195 E CB -0.179 29.581 29.700 0.099 0.000 0.746 195 E HN 0.673 nan 8.360 nan 0.000 0.466 196 M N -0.179 119.496 119.600 0.125 0.000 2.175 196 M HA -0.145 4.333 4.480 -0.004 0.000 0.264 196 M C 2.203 178.579 176.300 0.126 0.000 1.063 196 M CA 0.927 56.337 55.300 0.184 0.000 1.119 196 M CB 0.100 32.879 32.600 0.298 0.000 1.377 196 M HN 0.098 nan 8.290 nan 0.000 0.415 197 V N -0.087 119.858 119.914 0.052 0.000 2.358 197 V HA -0.199 3.919 4.120 -0.004 0.000 0.246 197 V C 2.466 178.542 176.094 -0.030 0.000 1.047 197 V CA 2.252 64.548 62.300 -0.008 0.000 1.035 197 V CB -1.135 30.613 31.823 -0.125 0.000 0.658 197 V HN 0.630 nan 8.190 nan 0.000 0.452 198 T N -3.395 111.126 114.554 -0.054 0.000 3.014 198 T HA 0.095 4.443 4.350 -0.004 0.000 0.250 198 T C 1.129 175.807 174.700 -0.037 0.000 1.060 198 T CA 0.221 62.283 62.100 -0.063 0.000 1.040 198 T CB -0.010 68.794 68.868 -0.106 0.000 0.971 198 T HN 0.371 nan 8.240 nan 0.000 0.497 199 R N 0.397 120.891 120.500 -0.010 0.000 3.875 199 R HA -0.122 4.216 4.340 -0.004 0.000 0.321 199 R C -0.485 175.812 176.300 -0.005 0.000 1.196 199 R CA 0.719 56.823 56.100 0.006 0.000 0.868 199 R CB -1.842 28.456 30.300 -0.004 0.000 1.333 199 R HN 0.521 nan 8.270 nan 0.000 0.522 200 R N -0.338 120.141 120.500 -0.035 0.000 2.673 200 R HA 0.645 4.983 4.340 -0.004 0.000 0.281 200 R C -0.464 175.772 176.300 -0.106 0.000 0.991 200 R CA -0.419 55.642 56.100 -0.065 0.000 0.896 200 R CB 1.773 32.011 30.300 -0.102 0.000 1.201 200 R HN 0.161 nan 8.270 nan 0.000 0.457 201 A N 2.363 125.104 122.820 -0.132 0.000 2.540 201 A HA -0.016 4.302 4.320 -0.004 0.000 0.239 201 A C 1.016 178.370 177.584 -0.384 0.000 1.061 201 A CA -0.146 51.751 52.037 -0.234 0.000 0.758 201 A CB 0.181 18.931 19.000 -0.416 0.000 0.991 201 A HN 0.760 nan 8.150 nan 0.000 0.502 202 L N 2.181 123.133 121.223 -0.452 0.000 2.044 202 L HA 0.151 4.489 4.340 -0.004 0.000 0.205 202 L C 0.159 176.535 176.870 -0.824 0.000 1.075 202 L CA 1.826 56.241 54.840 -0.707 0.000 0.747 202 L CB -0.291 41.204 42.059 -0.942 0.000 0.903 202 L HN 0.596 nan 8.230 nan 0.000 0.435 203 F N 1.134 120.891 119.950 -0.322 0.000 2.550 203 F HA 0.413 4.937 4.527 -0.004 0.000 0.348 203 F C -2.118 173.323 175.800 -0.599 0.000 1.219 203 F CA -2.736 55.077 58.000 -0.310 0.000 1.203 203 F CB 0.290 39.217 39.000 -0.122 0.000 1.436 203 F HN 0.008 nan 8.300 nan 0.000 0.541 204 P HA 0.161 nan 4.420 nan 0.000 0.219 204 P C 0.633 177.550 177.300 -0.639 0.000 1.832 204 P CA 0.122 62.284 63.100 -1.563 0.000 1.014 204 P CB 0.357 31.236 31.700 -1.369 0.000 1.939 205 G N 1.372 110.029 108.800 -0.238 0.000 2.432 205 G HA2 -0.017 3.940 3.960 -0.004 0.000 0.239 205 G HA3 -0.017 3.940 3.960 -0.004 0.000 0.239 205 G C 0.496 175.533 174.900 0.228 0.000 1.291 205 G CA -0.234 44.898 45.100 0.053 0.000 0.863 205 G HN 0.192 nan 8.290 nan 0.000 0.560 206 D N -0.657 119.814 120.400 0.118 0.000 2.346 206 D HA 0.080 4.717 4.640 -0.004 0.000 0.206 206 D C 1.410 177.752 176.300 0.070 0.000 1.001 206 D CA 1.161 55.233 54.000 0.120 0.000 0.871 206 D CB 0.525 41.365 40.800 0.066 0.000 0.943 206 D HN 0.492 nan 8.370 nan 0.000 0.518 207 S N -1.374 114.344 115.700 0.030 0.000 2.672 207 S HA 0.294 4.762 4.470 -0.004 0.000 0.271 207 S C 0.627 175.200 174.600 -0.045 0.000 1.171 207 S CA -0.777 57.414 58.200 -0.014 0.000 0.817 207 S CB 1.972 65.142 63.200 -0.050 0.000 1.150 207 S HN -0.196 nan 8.310 nan 0.000 0.478 208 E N -0.159 120.001 120.200 -0.067 0.000 2.072 208 E HA -0.072 4.276 4.350 -0.004 0.000 0.191 208 E C 1.693 178.181 176.600 -0.186 0.000 0.985 208 E CA 1.310 57.654 56.400 -0.094 0.000 0.801 208 E CB -0.262 29.398 29.700 -0.068 0.000 0.750 208 E HN 0.549 nan 8.360 nan 0.000 0.452 209 I N 1.538 121.958 120.570 -0.250 0.000 2.202 209 I HA -0.254 3.914 4.170 -0.004 0.000 0.242 209 I C 1.934 177.683 176.117 -0.614 0.000 1.091 209 I CA 1.655 62.667 61.300 -0.480 0.000 1.368 209 I CB -0.104 37.591 38.000 -0.508 0.000 1.058 209 I HN -0.016 nan 8.210 nan 0.000 0.410 210 D N -0.484 119.696 120.400 -0.367 0.000 2.123 210 D HA -0.295 4.342 4.640 -0.004 0.000 0.196 210 D C 2.154 178.375 176.300 -0.131 0.000 0.992 210 D CA 1.413 55.291 54.000 -0.202 0.000 0.833 210 D CB -0.119 40.631 40.800 -0.082 0.000 0.954 210 D HN 0.383 nan 8.370 nan 0.000 0.455 211 Q N -0.107 119.613 119.800 -0.134 0.000 2.061 211 Q HA -0.078 4.259 4.340 -0.004 0.000 0.204 211 Q C 2.207 178.066 176.000 -0.235 0.000 0.984 211 Q CA 1.388 57.122 55.803 -0.114 0.000 0.846 211 Q CB -0.451 28.249 28.738 -0.064 0.000 0.902 211 Q HN 0.422 nan 8.270 nan 0.000 0.421 212 L N -0.765 120.258 121.223 -0.332 0.000 2.093 212 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 212 L C 2.035 178.503 176.870 -0.669 0.000 1.085 212 L CA 0.680 55.165 54.840 -0.592 0.000 0.755 212 L CB -0.392 41.339 42.059 -0.547 0.000 0.904 212 L HN 0.245 nan 8.230 nan 0.000 0.435 213 F N 0.380 120.059 119.950 -0.452 0.000 2.134 213 F HA -0.152 4.372 4.527 -0.004 0.000 0.299 213 F C 2.691 178.418 175.800 -0.121 0.000 1.097 213 F CA 1.105 58.981 58.000 -0.207 0.000 1.264 213 F CB -0.911 38.055 39.000 -0.058 0.000 1.001 213 F HN -0.010 nan 8.300 nan 0.000 0.479 214 R N 0.064 120.605 120.500 0.069 0.000 2.105 214 R HA -0.158 4.180 4.340 -0.004 0.000 0.239 214 R C 2.257 178.561 176.300 0.007 0.000 1.135 214 R CA 1.571 57.721 56.100 0.083 0.000 0.967 214 R CB -0.572 29.798 30.300 0.115 0.000 0.861 214 R HN 0.276 nan 8.270 nan 0.000 0.442 215 I N -0.080 120.292 120.570 -0.329 0.000 2.202 215 I HA -0.255 3.913 4.170 -0.004 0.000 0.242 215 I C 1.744 177.947 176.117 0.144 0.000 1.091 215 I CA 1.091 62.106 61.300 -0.474 0.000 1.368 215 I CB -0.260 37.432 38.000 -0.512 0.000 1.058 215 I HN 0.023 nan 8.210 nan 0.000 0.410 216 F N 1.380 121.396 119.950 0.109 0.000 2.202 216 F HA -0.172 4.352 4.527 -0.004 0.000 0.301 216 F C 2.619 178.478 175.800 0.099 0.000 1.082 216 F CA 1.108 59.184 58.000 0.126 0.000 1.313 216 F CB -1.192 37.827 39.000 0.031 0.000 1.024 216 F HN 0.020 nan 8.300 nan 0.000 0.495 217 R N -0.369 120.287 120.500 0.261 0.000 2.070 217 R HA -0.120 4.217 4.340 -0.004 0.000 0.232 217 R C 2.145 178.544 176.300 0.165 0.000 1.138 217 R CA 2.117 58.316 56.100 0.165 0.000 0.936 217 R CB -1.152 29.226 30.300 0.130 0.000 0.839 217 R HN 0.208 nan 8.270 nan 0.000 0.429 218 T N 1.599 116.282 114.554 0.214 0.000 2.737 218 T HA -0.038 4.309 4.350 -0.004 0.000 0.265 218 T C 1.894 176.683 174.700 0.147 0.000 1.038 218 T CA 1.105 63.319 62.100 0.191 0.000 1.144 218 T CB -0.076 68.985 68.868 0.322 0.000 0.866 218 T HN 0.121 nan 8.240 nan 0.000 0.434 219 L N 0.123 121.459 121.223 0.188 0.000 2.477 219 L HA 0.346 4.683 4.340 -0.004 0.000 0.220 219 L C 1.479 178.475 176.870 0.209 0.000 1.106 219 L CA 0.021 54.927 54.840 0.110 0.000 0.851 219 L CB -0.776 41.212 42.059 -0.119 0.000 0.994 219 L HN 0.491 nan 8.230 nan 0.000 0.462 253 P HA 0.022 nan 4.420 nan 0.000 0.213 253 P C -1.231 176.022 177.300 -0.078 0.000 1.170 253 P CA 1.357 64.405 63.100 -0.087 0.000 0.893 253 P CB -0.614 31.044 31.700 -0.071 0.000 0.784 254 P HA 0.078 nan 4.420 nan 0.000 0.249 254 P C -0.126 177.148 177.300 -0.044 0.000 1.241 254 P CA 0.190 63.260 63.100 -0.050 0.000 0.781 254 P CB -0.127 31.549 31.700 -0.040 0.000 1.088 255 L N 1.460 122.634 121.223 -0.081 0.000 2.312 255 L HA 0.230 4.567 4.340 -0.004 0.000 0.281 255 L C 0.401 177.244 176.870 -0.046 0.000 1.070 255 L CA -0.813 53.977 54.840 -0.082 0.000 0.805 255 L CB 0.466 42.395 42.059 -0.216 0.000 1.174 255 L HN -0.059 nan 8.230 nan 0.000 0.434 256 D N 1.299 121.710 120.400 0.018 0.000 2.393 256 D HA -0.003 4.635 4.640 -0.004 0.000 0.246 256 D C 0.829 177.140 176.300 0.019 0.000 1.275 256 D CA -0.128 53.895 54.000 0.039 0.000 0.979 256 D CB 0.383 41.241 40.800 0.098 0.000 1.101 256 D HN 0.670 nan 8.370 nan 0.000 0.505 257 E N -0.699 119.523 120.200 0.035 0.000 2.085 257 E HA -0.267 4.081 4.350 -0.004 0.000 0.194 257 E C 1.047 177.684 176.600 0.062 0.000 0.994 257 E CA 1.365 57.784 56.400 0.032 0.000 0.801 257 E CB 0.014 29.735 29.700 0.036 0.000 0.743 257 E HN 0.437 nan 8.360 nan 0.000 0.453 258 D N -0.495 119.981 120.400 0.127 0.000 2.117 258 D HA -0.094 4.543 4.640 -0.004 0.000 0.198 258 D C 1.795 178.138 176.300 0.071 0.000 0.982 258 D CA 1.250 55.392 54.000 0.236 0.000 0.828 258 D CB -0.646 40.358 40.800 0.340 0.000 0.967 258 D HN 0.355 nan 8.370 nan 0.000 0.464 259 G N 0.816 109.553 108.800 -0.105 0.000 2.433 259 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.216 259 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.216 259 G C 1.685 176.390 174.900 -0.324 0.000 1.186 259 G CA 0.444 45.216 45.100 -0.546 0.000 0.779 259 G HN 0.231 nan 8.290 nan 0.000 0.543 260 R N 0.284 120.662 120.500 -0.204 0.000 2.120 260 R HA -0.019 4.318 4.340 -0.004 0.000 0.234 260 R C 2.886 179.122 176.300 -0.106 0.000 1.123 260 R CA 1.190 57.186 56.100 -0.174 0.000 0.975 260 R CB -0.421 29.805 30.300 -0.123 0.000 0.866 260 R HN 0.424 nan 8.270 nan 0.000 0.446 261 S N 1.239 116.915 115.700 -0.040 0.000 2.348 261 S HA -0.151 4.316 4.470 -0.004 0.000 0.221 261 S C 1.931 176.517 174.600 -0.024 0.000 1.033 261 S CA 1.183 59.411 58.200 0.048 0.000 1.010 261 S CB -0.188 63.141 63.200 0.215 0.000 0.891 261 S HN 0.240 nan 8.310 nan 0.000 0.442 262 L N 1.427 122.487 121.223 -0.272 0.000 2.017 262 L HA 0.044 4.381 4.340 -0.004 0.000 0.208 262 L C 2.257 179.061 176.870 -0.110 0.000 1.073 262 L CA 1.899 56.477 54.840 -0.435 0.000 0.745 262 L CB -1.076 40.510 42.059 -0.788 0.000 0.894 262 L HN 0.483 nan 8.230 nan 0.000 0.432 263 L N -0.430 120.772 121.223 -0.035 0.000 2.042 263 L HA -0.217 4.121 4.340 -0.004 0.000 0.210 263 L C 2.757 179.577 176.870 -0.084 0.000 1.076 263 L CA 2.291 57.112 54.840 -0.032 0.000 0.749 263 L CB -1.008 40.894 42.059 -0.262 0.000 0.893 263 L HN 0.623 nan 8.230 nan 0.000 0.432 264 S N -1.629 114.022 115.700 -0.082 0.000 2.399 264 S HA -0.244 4.223 4.470 -0.004 0.000 0.231 264 S C 1.871 176.470 174.600 -0.002 0.000 1.022 264 S CA 1.242 59.402 58.200 -0.067 0.000 0.983 264 S CB -0.645 62.524 63.200 -0.052 0.000 0.803 264 S HN 0.694 nan 8.310 nan 0.000 0.480 265 Q N 0.339 120.169 119.800 0.049 0.000 2.172 265 Q HA 0.177 4.514 4.340 -0.004 0.000 0.200 265 Q C 2.235 178.315 176.000 0.135 0.000 0.964 265 Q CA 1.252 57.135 55.803 0.133 0.000 0.855 265 Q CB -0.311 28.509 28.738 0.137 0.000 0.918 265 Q HN 0.616 nan 8.270 nan 0.000 0.444 266 M N -0.095 119.548 119.600 0.071 0.000 2.319 266 M HA -0.062 4.416 4.480 -0.004 0.000 0.265 266 M C 0.991 177.309 176.300 0.031 0.000 1.068 266 M CA 1.069 56.412 55.300 0.071 0.000 1.118 266 M CB 0.290 32.919 32.600 0.049 0.000 1.395 266 M HN 0.131 nan 8.290 nan 0.000 0.435 267 L N -1.044 120.141 121.223 -0.064 0.000 2.928 267 L HA 0.196 4.533 4.340 -0.004 0.000 0.246 267 L C 0.154 177.065 176.870 0.069 0.000 1.239 267 L CA -0.432 54.269 54.840 -0.231 0.000 1.035 267 L CB -0.662 41.101 42.059 -0.493 0.000 1.360 267 L HN 0.175 nan 8.230 nan 0.000 0.529 268 H N -1.130 118.016 119.070 0.127 0.000 2.964 268 H HA -0.053 4.500 4.556 -0.004 0.000 0.328 268 H C 0.776 176.268 175.328 0.272 0.000 1.030 268 H CA 0.224 56.360 56.048 0.147 0.000 1.445 268 H CB 0.729 30.579 29.762 0.147 0.000 1.449 268 H HN 0.070 nan 8.280 nan 0.000 0.581 269 Y N 1.433 121.988 120.300 0.425 0.000 2.165 269 Y HA -0.216 4.332 4.550 -0.004 0.000 0.286 269 Y C 1.341 177.419 175.900 0.297 0.000 1.155 269 Y CA 1.617 59.917 58.100 0.334 0.000 1.164 269 Y CB -0.177 38.410 38.460 0.210 0.000 0.978 269 Y HN 0.659 nan 8.280 nan 0.000 0.513 270 D N 0.208 120.964 120.400 0.592 0.000 2.336 270 D HA 0.070 4.707 4.640 -0.004 0.000 0.249 270 D C -1.968 174.416 176.300 0.140 0.000 1.213 270 D CA -2.158 51.999 54.000 0.262 0.000 0.870 270 D CB 1.343 42.232 40.800 0.147 0.000 1.076 270 D HN 0.017 nan 8.370 nan 0.000 0.483 271 P HA -0.108 nan 4.420 nan 0.000 0.218 271 P C 0.825 178.151 177.300 0.044 0.000 1.148 271 P CA 0.766 63.925 63.100 0.098 0.000 0.822 271 P CB 0.356 32.106 31.700 0.084 0.000 0.784 272 N N -0.574 118.133 118.700 0.012 0.000 2.244 272 N HA -0.102 4.636 4.740 -0.004 0.000 0.183 272 N C 1.363 176.835 175.510 -0.063 0.000 1.016 272 N CA 1.088 54.128 53.050 -0.017 0.000 0.866 272 N CB -0.338 38.141 38.487 -0.013 0.000 0.980 272 N HN 0.174 nan 8.380 nan 0.000 0.430 273 K N 0.625 120.922 120.400 -0.171 0.000 2.323 273 K HA 0.078 4.395 4.320 -0.004 0.000 0.197 273 K C 0.714 177.180 176.600 -0.223 0.000 1.043 273 K CA -0.116 55.971 56.287 -0.334 0.000 0.997 273 K CB 0.220 32.206 32.500 -0.857 0.000 0.807 273 K HN 0.142 nan 8.250 nan 0.000 0.497 274 R N 1.646 122.105 120.500 -0.068 0.000 2.585 274 R HA 0.040 4.378 4.340 -0.004 0.000 0.275 274 R C 0.225 176.586 176.300 0.101 0.000 1.018 274 R CA -0.008 56.161 56.100 0.115 0.000 1.072 274 R CB 0.109 30.527 30.300 0.197 0.000 0.953 274 R HN 0.073 nan 8.270 nan 0.000 0.419 275 I N 3.040 123.690 120.570 0.133 0.000 2.813 275 I HA -0.079 4.089 4.170 -0.004 0.000 0.287 275 I C 0.354 176.549 176.117 0.131 0.000 1.196 275 I CA 0.525 61.902 61.300 0.129 0.000 1.421 275 I CB 0.768 38.855 38.000 0.147 0.000 1.365 275 I HN 0.808 nan 8.210 nan 0.000 0.591 276 S N 5.608 121.383 115.700 0.125 0.000 2.652 276 S HA 0.453 4.921 4.470 -0.004 0.000 0.270 276 S C 0.981 175.670 174.600 0.148 0.000 1.243 276 S CA -0.212 58.070 58.200 0.137 0.000 0.999 276 S CB 1.681 64.952 63.200 0.118 0.000 0.973 276 S HN 0.799 nan 8.310 nan 0.000 0.544 277 A N 1.640 124.559 122.820 0.165 0.000 1.902 277 A HA -0.081 4.236 4.320 -0.004 0.000 0.217 277 A C 2.195 179.829 177.584 0.084 0.000 1.181 277 A CA 1.575 53.679 52.037 0.112 0.000 0.623 277 A CB -0.913 18.136 19.000 0.083 0.000 0.818 277 A HN 0.908 nan 8.150 nan 0.000 0.443 278 K N -0.542 119.916 120.400 0.097 0.000 2.001 278 K HA -0.161 4.156 4.320 -0.004 0.000 0.214 278 K C 2.332 178.996 176.600 0.108 0.000 1.050 278 K CA 1.399 57.736 56.287 0.084 0.000 0.934 278 K CB -0.371 32.181 32.500 0.087 0.000 0.718 278 K HN 0.446 nan 8.250 nan 0.000 0.443 279 A N 1.144 124.040 122.820 0.125 0.000 1.972 279 A HA -0.106 4.211 4.320 -0.004 0.000 0.219 279 A C 2.287 179.997 177.584 0.211 0.000 1.169 279 A CA 1.800 53.927 52.037 0.150 0.000 0.635 279 A CB -0.581 18.502 19.000 0.138 0.000 0.810 279 A HN 0.390 nan 8.150 nan 0.000 0.446 280 A N -0.160 122.787 122.820 0.211 0.000 1.933 280 A HA -0.034 4.283 4.320 -0.004 0.000 0.218 280 A C 2.061 179.891 177.584 0.411 0.000 1.175 280 A CA 1.399 53.613 52.037 0.295 0.000 0.628 280 A CB -0.568 18.566 19.000 0.224 0.000 0.814 280 A HN 0.481 nan 8.150 nan 0.000 0.444 281 L N -1.101 120.260 121.223 0.229 0.000 2.265 281 L HA -0.142 4.196 4.340 -0.004 0.000 0.215 281 L C 2.651 179.752 176.870 0.386 0.000 1.117 281 L CA 0.829 55.784 54.840 0.193 0.000 0.782 281 L CB -0.297 41.755 42.059 -0.012 0.000 0.914 281 L HN 0.450 nan 8.230 nan 0.000 0.441 282 A N -2.410 120.608 122.820 0.330 0.000 2.238 282 A HA -0.032 4.285 4.320 -0.004 0.000 0.210 282 A C 0.953 178.720 177.584 0.304 0.000 1.179 282 A CA -0.175 52.028 52.037 0.276 0.000 0.827 282 A CB -0.457 18.653 19.000 0.182 0.000 0.856 282 A HN 0.292 nan 8.150 nan 0.000 0.488 283 H N 1.163 120.430 119.070 0.329 0.000 2.928 283 H HA 0.058 4.611 4.556 -0.004 0.000 0.338 283 H C -1.469 173.985 175.328 0.210 0.000 1.047 283 H CA -0.977 55.224 56.048 0.256 0.000 1.435 283 H CB 1.117 31.036 29.762 0.260 0.000 1.428 283 H HN 0.051 nan 8.280 nan 0.000 0.590 284 P HA -0.247 nan 4.420 nan 0.000 0.218 284 P C 1.519 178.901 177.300 0.137 0.000 1.150 284 P CA 1.105 64.198 63.100 -0.012 0.000 0.841 284 P CB -0.255 31.363 31.700 -0.136 0.000 0.784 285 F N -0.221 119.831 119.950 0.170 0.000 2.192 285 F HA -0.173 4.351 4.527 -0.004 0.000 0.301 285 F C 1.606 177.214 175.800 -0.320 0.000 1.079 285 F CA 1.426 59.339 58.000 -0.144 0.000 1.303 285 F CB -0.701 38.059 39.000 -0.402 0.000 1.024 285 F HN -0.217 nan 8.300 nan 0.000 0.494 286 F N 0.573 120.518 119.950 -0.008 0.000 2.727 286 F HA 0.075 4.599 4.527 -0.004 0.000 0.302 286 F C 2.320 177.949 175.800 -0.285 0.000 1.097 286 F CA 0.361 58.201 58.000 -0.267 0.000 1.330 286 F CB -1.121 37.769 39.000 -0.182 0.000 1.084 286 F HN 0.143 nan 8.300 nan 0.000 0.578 287 Q N 0.904 120.686 119.800 -0.031 0.000 2.197 287 Q HA -0.221 4.117 4.340 -0.004 0.000 0.207 287 Q C 0.448 176.390 176.000 -0.097 0.000 0.984 287 Q CA 2.037 57.813 55.803 -0.044 0.000 0.869 287 Q CB -0.628 28.098 28.738 -0.020 0.000 0.906 287 Q HN 0.441 nan 8.270 nan 0.000 0.426 288 D N 0.561 120.875 120.400 -0.144 0.000 2.501 288 D HA 0.098 4.735 4.640 -0.004 0.000 0.226 288 D C 0.116 176.307 176.300 -0.181 0.000 1.198 288 D CA -0.512 53.402 54.000 -0.142 0.000 0.830 288 D CB 0.141 40.867 40.800 -0.123 0.000 1.014 288 D HN 0.105 nan 8.370 nan 0.000 0.496 289 V N 1.608 121.377 119.914 -0.241 0.000 2.673 289 V HA 0.296 4.413 4.120 -0.004 0.000 0.303 289 V C 0.507 176.487 176.094 -0.189 0.000 1.046 289 V CA 0.805 62.944 62.300 -0.269 0.000 1.126 289 V CB 0.717 32.239 31.823 -0.501 0.000 0.934 289 V HN 0.588 nan 8.190 nan 0.000 0.487 290 T N 3.417 117.895 114.554 -0.127 0.000 2.762 290 T HA 0.490 4.838 4.350 -0.004 0.000 0.272 290 T C -0.386 174.291 174.700 -0.040 0.000 0.982 290 T CA -0.824 61.231 62.100 -0.075 0.000 1.013 290 T CB 1.503 70.334 68.868 -0.062 0.000 1.309 290 T HN 0.600 nan 8.240 nan 0.000 0.572 291 K N 2.023 122.411 120.400 -0.020 0.000 2.606 291 K HA 0.400 4.717 4.320 -0.004 0.000 0.196 291 K C -2.650 173.939 176.600 -0.018 0.000 1.048 291 K CA -1.769 54.517 56.287 -0.002 0.000 1.017 291 K CB 0.388 32.902 32.500 0.023 0.000 1.413 291 K HN 0.413 nan 8.250 nan 0.000 0.568 292 P HA 0.068 nan 4.420 nan 0.000 0.274 292 P C -0.560 176.718 177.300 -0.037 0.000 1.231 292 P CA -0.596 62.480 63.100 -0.041 0.000 0.790 292 P CB 0.923 32.590 31.700 -0.056 0.000 0.951 293 V N 4.183 124.090 119.914 -0.011 0.000 2.546 293 V HA 0.218 4.336 4.120 -0.004 0.000 0.284 293 V C -1.868 174.244 176.094 0.030 0.000 1.050 293 V CA -1.563 60.738 62.300 0.003 0.000 0.981 293 V CB 0.719 32.547 31.823 0.009 0.000 0.990 293 V HN 0.635 nan 8.190 nan 0.000 0.474 294 P HA -0.017 nan 4.420 nan 0.000 0.261 294 P C -0.180 177.237 177.300 0.196 0.000 1.183 294 P CA 0.601 63.783 63.100 0.137 0.000 0.761 294 P CB -0.052 31.632 31.700 -0.026 0.000 0.785 295 H N 3.176 122.312 119.070 0.109 0.000 3.173 295 H HA -0.199 4.355 4.556 -0.004 0.000 0.314 295 H C -0.545 174.952 175.328 0.281 0.000 0.930 295 H CA 0.080 56.238 56.048 0.184 0.000 0.983 295 H CB -1.818 28.106 29.762 0.270 0.000 1.568 295 H HN 0.299 nan 8.280 nan 0.000 0.343 296 L N 0.473 121.962 121.223 0.444 0.000 0.588 296 L HA -0.279 4.058 4.340 -0.004 0.000 0.356 296 L C 1.284 178.264 176.870 0.183 0.000 0.998 296 L CA 1.662 56.654 54.840 0.253 0.000 1.223 296 L CB -0.500 41.679 42.059 0.200 0.000 0.010 296 L HN 1.024 nan 8.230 nan 0.000 0.092 297 R N 0.000 120.572 120.500 0.120 0.000 2.786 297 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 297 R CA 0.000 56.144 56.100 0.074 0.000 0.921 297 R CB 0.000 30.340 30.300 0.066 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535