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 1wbq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEISRQEFQR RRQALVEQMQ PGSAALIFAA PEVTRSADSE YPYRQNSDFW DATA SEQUENCE YFTGFNEPEA VLVLIKSDDT HNHSVLFNRV RDLTAEIWFG RRLGQDAAPE DATA SEQUENCE KLGVDRALAF SEINQQLYQL LNGLDVVYHA QGEYAYADVI VNSALEKLRK DATA SEQUENCE GSRQNLTAPA TMIDWRPVVH EMRLFKSPEE IAVLRRAGEI TAMAHTRAME DATA SEQUENCE KCRPGMFEYH LEGEIHHEFN RHGARYPSYN TIVGSGENGC ILHYTENEXE DATA SEQUENCE MRDGDLVLID AGCEYKGYAG DITRTFPVNG KFTQAQREIY DIVLESLETS DATA SEQUENCE LRLYRPGTSI LEVTGEVVRI MVSGLVKLGI LKGDVDELIA QNAHRPFFMH DATA SEQUENCE GLSHWLGLDV HDVGVYGQDR SRILEPGMVL TVEPGLYIAP DAEVPEQYRG DATA SEQUENCE IGIRIEDDIV ITETGNENLT ASVVKKPEEI EALMVAARKQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.692 174.600 0.154 0.000 1.055 1 S CA 0.000 58.301 58.200 0.168 0.000 1.107 1 S CB 0.000 63.269 63.200 0.115 0.000 0.593 2 E N -0.064 120.181 120.200 0.075 0.000 2.456 2 E HA 0.647 4.999 4.350 0.002 0.000 0.278 2 E C -1.495 175.109 176.600 0.007 0.000 1.034 2 E CA -1.075 55.357 56.400 0.053 0.000 0.846 2 E CB 0.661 30.403 29.700 0.070 0.000 1.460 2 E HN 0.332 nan 8.360 nan 0.000 0.463 3 I N 2.412 122.984 120.570 0.004 0.000 2.342 3 I HA 0.200 4.371 4.170 0.002 0.000 0.291 3 I C 0.562 176.600 176.117 -0.133 0.000 1.010 3 I CA -0.484 60.710 61.300 -0.176 0.000 1.308 3 I CB 0.732 38.471 38.000 -0.436 0.000 1.400 3 I HN 0.698 nan 8.210 nan 0.000 0.488 4 S N 6.462 122.061 115.700 -0.168 0.000 2.617 4 S HA 0.364 4.835 4.470 0.002 0.000 0.269 4 S C 1.192 175.786 174.600 -0.010 0.000 1.292 4 S CA -0.598 57.567 58.200 -0.059 0.000 1.010 4 S CB 1.503 64.666 63.200 -0.062 0.000 0.944 4 S HN 0.568 nan 8.310 nan 0.000 0.536 5 R N 0.694 121.246 120.500 0.088 0.000 2.117 5 R HA -0.174 4.167 4.340 0.002 0.000 0.243 5 R C 2.282 178.621 176.300 0.066 0.000 1.143 5 R CA 2.115 58.295 56.100 0.133 0.000 0.968 5 R CB -0.513 29.820 30.300 0.054 0.000 0.863 5 R HN 0.726 nan 8.270 nan 0.000 0.444 6 Q N 0.061 119.859 119.800 -0.004 0.000 2.119 6 Q HA -0.165 4.176 4.340 0.002 0.000 0.201 6 Q C 1.838 177.793 176.000 -0.075 0.000 0.972 6 Q CA 1.451 57.235 55.803 -0.032 0.000 0.847 6 Q CB -0.075 28.641 28.738 -0.037 0.000 0.903 6 Q HN 0.393 nan 8.270 nan 0.000 0.433 7 E N -0.109 119.998 120.200 -0.155 0.000 2.047 7 E HA -0.164 4.187 4.350 0.002 0.000 0.191 7 E C 1.211 177.627 176.600 -0.307 0.000 0.987 7 E CA 0.950 57.190 56.400 -0.267 0.000 0.799 7 E CB -0.099 29.369 29.700 -0.386 0.000 0.752 7 E HN 0.304 nan 8.360 nan 0.000 0.449 8 F N 0.814 120.659 119.950 -0.176 0.000 2.161 8 F HA -0.164 4.365 4.527 0.002 0.000 0.300 8 F C 2.580 178.294 175.800 -0.143 0.000 1.089 8 F CA 1.350 59.222 58.000 -0.213 0.000 1.282 8 F CB -0.704 38.164 39.000 -0.221 0.000 1.010 8 F HN 0.139 nan 8.300 nan 0.000 0.485 9 Q N 0.571 120.406 119.800 0.058 0.000 2.050 9 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 9 Q C 2.290 178.284 176.000 -0.011 0.000 0.980 9 Q CA 1.631 57.440 55.803 0.010 0.000 0.840 9 Q CB -0.232 28.503 28.738 -0.005 0.000 0.898 9 Q HN 0.251 nan 8.270 nan 0.000 0.424 10 R N -0.483 119.994 120.500 -0.039 0.000 2.091 10 R HA -0.127 4.214 4.340 0.002 0.000 0.238 10 R C 2.403 178.689 176.300 -0.024 0.000 1.136 10 R CA 1.709 57.783 56.100 -0.042 0.000 0.959 10 R CB -0.213 30.047 30.300 -0.067 0.000 0.856 10 R HN 0.225 nan 8.270 nan 0.000 0.437 11 R N 0.071 120.541 120.500 -0.050 0.000 2.073 11 R HA -0.076 4.265 4.340 0.002 0.000 0.234 11 R C 2.404 178.844 176.300 0.234 0.000 1.134 11 R CA 1.336 57.436 56.100 0.000 0.000 0.952 11 R CB -0.209 29.895 30.300 -0.327 0.000 0.850 11 R HN 0.201 nan 8.270 nan 0.000 0.433 12 R N 0.313 120.929 120.500 0.193 0.000 2.091 12 R HA -0.133 4.208 4.340 0.002 0.000 0.238 12 R C 2.318 178.596 176.300 -0.036 0.000 1.136 12 R CA 1.179 57.303 56.100 0.040 0.000 0.959 12 R CB -0.183 30.090 30.300 -0.045 0.000 0.856 12 R HN 0.248 nan 8.270 nan 0.000 0.437 13 Q N 0.083 119.875 119.800 -0.013 0.000 2.167 13 Q HA -0.051 4.290 4.340 0.002 0.000 0.202 13 Q C 2.096 178.087 176.000 -0.014 0.000 0.970 13 Q CA 1.555 57.343 55.803 -0.026 0.000 0.855 13 Q CB -0.235 28.490 28.738 -0.020 0.000 0.911 13 Q HN 0.343 nan 8.270 nan 0.000 0.438 14 A N 0.702 123.535 122.820 0.021 0.000 1.930 14 A HA -0.145 4.176 4.320 0.002 0.000 0.217 14 A C 2.115 179.717 177.584 0.029 0.000 1.175 14 A CA 1.173 53.229 52.037 0.032 0.000 0.627 14 A CB -0.540 18.497 19.000 0.062 0.000 0.815 14 A HN 0.327 nan 8.150 nan 0.000 0.443 15 L N -0.013 121.235 121.223 0.041 0.000 2.027 15 L HA -0.091 4.250 4.340 0.002 0.000 0.206 15 L C 2.366 179.150 176.870 -0.144 0.000 1.074 15 L CA 1.939 56.748 54.840 -0.052 0.000 0.745 15 L CB -0.599 41.356 42.059 -0.173 0.000 0.898 15 L HN 0.143 nan 8.230 nan 0.000 0.433 16 V N -0.037 119.791 119.914 -0.142 0.000 2.392 16 V HA -0.264 3.857 4.120 0.002 0.000 0.249 16 V C 2.710 178.753 176.094 -0.085 0.000 1.059 16 V CA 1.887 64.107 62.300 -0.133 0.000 1.051 16 V CB -0.830 30.930 31.823 -0.105 0.000 0.658 16 V HN 0.542 nan 8.190 nan 0.000 0.455 17 E N 0.299 120.464 120.200 -0.057 0.000 2.118 17 E HA -0.267 4.084 4.350 0.002 0.000 0.195 17 E C 2.175 178.755 176.600 -0.034 0.000 0.992 17 E CA 1.630 58.008 56.400 -0.036 0.000 0.804 17 E CB -0.079 29.606 29.700 -0.024 0.000 0.741 17 E HN 0.711 nan 8.360 nan 0.000 0.458 18 Q N -0.687 119.084 119.800 -0.048 0.000 2.451 18 Q HA 0.105 4.446 4.340 0.002 0.000 0.206 18 Q C 0.481 176.448 176.000 -0.056 0.000 0.947 18 Q CA -0.006 55.774 55.803 -0.038 0.000 0.937 18 Q CB 0.274 28.994 28.738 -0.029 0.000 1.025 18 Q HN 0.233 nan 8.270 nan 0.000 0.511 19 M N 0.867 120.401 119.600 -0.110 0.000 2.250 19 M HA 0.096 4.577 4.480 0.002 0.000 0.344 19 M C -0.004 176.343 176.300 0.078 0.000 1.150 19 M CA 0.012 55.253 55.300 -0.098 0.000 1.147 19 M CB 0.991 33.467 32.600 -0.207 0.000 1.498 19 M HN 0.016 nan 8.290 nan 0.000 0.461 20 Q N 3.178 123.112 119.800 0.224 0.000 2.421 20 Q HA 0.198 4.539 4.340 0.002 0.000 0.255 20 Q C -2.118 173.952 176.000 0.117 0.000 1.013 20 Q CA -1.528 54.368 55.803 0.155 0.000 0.895 20 Q CB 0.069 28.902 28.738 0.158 0.000 1.271 20 Q HN 0.310 nan 8.270 nan 0.000 0.460 21 P HA -0.030 nan 4.420 nan 0.000 0.271 21 P C -0.024 177.316 177.300 0.065 0.000 1.218 21 P CA 0.384 63.518 63.100 0.057 0.000 0.780 21 P CB 0.456 32.177 31.700 0.035 0.000 0.901 22 G N 0.778 109.617 108.800 0.065 0.000 2.298 22 G HA2 -0.083 3.878 3.960 0.002 0.000 0.287 22 G HA3 -0.083 3.878 3.960 0.002 0.000 0.287 22 G C -0.006 174.939 174.900 0.074 0.000 1.075 22 G CA 0.278 45.415 45.100 0.063 0.000 0.960 22 G HN 0.925 nan 8.290 nan 0.000 0.502 23 S N -1.569 114.189 115.700 0.097 0.000 2.618 23 S HA 0.996 5.467 4.470 0.002 0.000 0.277 23 S C -0.347 174.332 174.600 0.132 0.000 1.138 23 S CA 0.085 58.371 58.200 0.142 0.000 0.844 23 S CB 2.534 65.903 63.200 0.282 0.000 1.127 23 S HN 2.054 nan 8.310 nan 0.000 0.474 24 A N 0.351 123.274 122.820 0.172 0.000 2.422 24 A HA 0.918 5.239 4.320 0.002 0.000 0.302 24 A C -0.410 177.315 177.584 0.233 0.000 1.041 24 A CA -0.518 51.594 52.037 0.126 0.000 0.708 24 A CB 1.329 20.371 19.000 0.071 0.000 1.257 24 A HN 1.817 nan 8.150 nan 0.000 0.414 25 A N 2.095 124.985 122.820 0.117 0.000 2.304 25 A HA 0.744 5.065 4.320 0.002 0.000 0.323 25 A C -0.769 176.852 177.584 0.062 0.000 1.195 25 A CA -0.390 51.722 52.037 0.125 0.000 0.826 25 A CB 0.396 19.299 19.000 -0.162 0.000 1.184 25 A HN 0.845 nan 8.150 nan 0.000 0.496 26 L N 3.305 124.678 121.223 0.251 0.000 2.325 26 L HA 0.553 4.894 4.340 0.002 0.000 0.281 26 L C -1.019 176.097 176.870 0.411 0.000 1.004 26 L CA -0.181 54.802 54.840 0.240 0.000 0.823 26 L CB 1.322 43.593 42.059 0.354 0.000 1.236 26 L HN 0.581 nan 8.230 nan 0.000 0.415 27 I N 3.131 123.806 120.570 0.176 0.000 2.439 27 I HA 0.375 4.546 4.170 0.002 0.000 0.285 27 I C -0.771 175.666 176.117 0.533 0.000 1.021 27 I CA -0.209 61.324 61.300 0.389 0.000 1.091 27 I CB 1.516 39.525 38.000 0.015 0.000 1.242 27 I HN 0.307 nan 8.210 nan 0.000 0.439 28 F N 4.178 124.504 119.950 0.625 0.000 2.422 28 F HA 0.677 5.212 4.527 0.013 0.000 0.333 28 F C 0.909 176.866 175.800 0.262 0.000 1.095 28 F CA -0.468 57.800 58.000 0.447 0.000 1.038 28 F CB 1.444 40.663 39.000 0.366 0.000 1.156 28 F HN 0.437 nan 8.300 nan 0.000 0.483 29 A N 1.850 124.604 122.820 -0.109 0.000 2.366 29 A HA 0.634 4.955 4.320 0.002 0.000 0.249 29 A C 0.027 177.575 177.584 -0.059 0.000 1.084 29 A CA -0.193 51.588 52.037 -0.425 0.000 0.794 29 A CB -0.121 18.459 19.000 -0.701 0.000 1.034 29 A HN 0.944 nan 8.150 nan 0.000 0.491 30 A N 2.067 124.850 122.820 -0.062 0.000 2.407 30 A HA 0.578 4.899 4.320 0.002 0.000 0.248 30 A C -2.080 175.363 177.584 -0.235 0.000 1.082 30 A CA -1.172 50.699 52.037 -0.277 0.000 0.785 30 A CB -0.433 18.505 19.000 -0.104 0.000 1.020 30 A HN 0.673 nan 8.150 nan 0.000 0.489 31 P HA 0.185 nan 4.420 nan 0.000 0.274 31 P C -0.428 176.840 177.300 -0.053 0.000 1.237 31 P CA -0.301 62.611 63.100 -0.313 0.000 0.793 31 P CB 0.543 32.035 31.700 -0.347 0.000 0.977 32 E N -0.213 119.951 120.200 -0.061 0.000 2.404 32 E HA 0.253 4.604 4.350 0.002 0.000 0.261 32 E C -0.532 176.063 176.600 -0.007 0.000 1.074 32 E CA -0.283 56.129 56.400 0.020 0.000 0.917 32 E CB 0.453 30.101 29.700 -0.088 0.000 0.965 32 E HN 0.165 nan 8.360 nan 0.000 0.433 33 V N 2.412 122.351 119.914 0.042 0.000 2.525 33 V HA 0.125 4.246 4.120 0.002 0.000 0.299 33 V C -0.110 176.054 176.094 0.116 0.000 1.034 33 V CA -0.791 61.551 62.300 0.070 0.000 0.863 33 V CB 2.029 33.895 31.823 0.072 0.000 0.999 33 V HN 0.685 nan 8.190 nan 0.000 0.423 34 T N 4.710 119.305 114.554 0.068 0.000 2.916 34 T HA 0.156 4.507 4.350 0.002 0.000 0.303 34 T C 1.007 175.720 174.700 0.022 0.000 1.025 34 T CA 0.184 62.292 62.100 0.013 0.000 1.142 34 T CB 1.118 69.980 68.868 -0.011 0.000 0.947 34 T HN 0.761 nan 8.240 nan 0.000 0.544 35 R N 1.792 122.152 120.500 -0.234 0.000 2.087 35 R HA 0.242 4.584 4.340 0.002 0.000 0.213 35 R C 0.429 176.581 176.300 -0.247 0.000 1.137 35 R CA 0.298 56.062 56.100 -0.560 0.000 1.022 35 R CB 0.364 30.036 30.300 -1.047 0.000 0.920 35 R HN 0.541 nan 8.270 nan 0.000 0.451 36 S N -1.068 114.521 115.700 -0.185 0.000 2.592 36 S HA 0.543 5.014 4.470 0.002 0.000 0.275 36 S C -0.465 174.084 174.600 -0.084 0.000 1.169 36 S CA -0.189 57.946 58.200 -0.108 0.000 0.958 36 S CB 1.325 64.463 63.200 -0.103 0.000 1.095 36 S HN 0.701 nan 8.310 nan 0.000 0.471 37 A N 3.887 126.671 122.820 -0.059 0.000 5.236 37 A HA -0.269 4.052 4.320 0.002 0.000 0.326 37 A C 1.131 178.680 177.584 -0.059 0.000 1.825 37 A CA 1.990 53.996 52.037 -0.050 0.000 0.710 37 A CB -2.082 16.892 19.000 -0.043 0.000 1.383 37 A HN 1.288 nan 8.150 nan 0.000 0.386 38 D N 0.605 120.972 120.400 -0.056 0.000 2.340 38 D HA 0.180 4.821 4.640 0.002 0.000 0.220 38 D C 0.835 177.092 176.300 -0.071 0.000 1.039 38 D CA 1.099 55.062 54.000 -0.063 0.000 0.866 38 D CB -0.621 40.150 40.800 -0.048 0.000 0.913 38 D HN 1.149 nan 8.370 nan 0.000 0.523 39 S N -0.326 115.326 115.700 -0.079 0.000 2.554 39 S HA 0.425 4.896 4.470 0.002 0.000 0.278 39 S C -0.234 174.287 174.600 -0.131 0.000 1.242 39 S CA -0.728 57.416 58.200 -0.095 0.000 1.051 39 S CB 2.056 65.196 63.200 -0.100 0.000 0.986 39 S HN 0.097 nan 8.310 nan 0.000 0.502 40 E N 1.043 121.173 120.200 -0.116 0.000 2.244 40 E HA 0.362 4.713 4.350 0.002 0.000 0.266 40 E C -1.162 175.375 176.600 -0.105 0.000 0.914 40 E CA -0.787 55.555 56.400 -0.097 0.000 0.794 40 E CB 1.080 30.752 29.700 -0.047 0.000 1.210 40 E HN 0.678 nan 8.360 nan 0.000 0.414 41 Y N 1.327 121.594 120.300 -0.055 0.000 2.511 41 Y HA 0.075 4.625 4.550 -0.000 0.000 0.347 41 Y C -1.673 174.172 175.900 -0.092 0.000 1.257 41 Y CA -1.375 56.676 58.100 -0.081 0.000 1.469 41 Y CB -0.235 38.162 38.460 -0.105 0.000 1.353 41 Y HN 0.330 nan 8.280 nan 0.000 0.617 42 P HA -0.116 nan 4.420 nan 0.000 0.262 42 P C -0.956 176.279 177.300 -0.109 0.000 1.182 42 P CA 0.134 63.176 63.100 -0.096 0.000 0.761 42 P CB 0.008 31.455 31.700 -0.421 0.000 0.795 43 Y N 3.835 124.055 120.300 -0.134 0.000 2.610 43 Y HA 0.166 4.715 4.550 -0.001 0.000 0.332 43 Y C 0.695 176.496 175.900 -0.165 0.000 1.201 43 Y CA 0.117 58.139 58.100 -0.129 0.000 1.465 43 Y CB 0.401 38.799 38.460 -0.103 0.000 1.283 43 Y HN 0.208 nan 8.280 nan 0.000 0.563 44 R N 4.980 124.951 120.500 -0.881 0.000 2.435 44 R HA 0.282 4.623 4.340 0.002 0.000 0.308 44 R C -1.447 174.312 176.300 -0.902 0.000 0.975 44 R CA -0.912 54.767 56.100 -0.701 0.000 0.867 44 R CB 0.713 30.748 30.300 -0.442 0.000 1.171 44 R HN 0.708 nan 8.270 nan 0.000 0.470 45 Q N 2.681 122.109 119.800 -0.620 0.000 2.364 45 Q HA 0.103 4.444 4.340 0.002 0.000 0.267 45 Q C -0.317 175.674 176.000 -0.014 0.000 0.999 45 Q CA 0.393 56.071 55.803 -0.210 0.000 0.886 45 Q CB 0.612 29.505 28.738 0.259 0.000 1.243 45 Q HN 0.657 nan 8.270 nan 0.000 0.415 46 N N 2.137 120.942 118.700 0.174 0.000 2.357 46 N HA -0.086 4.655 4.740 0.002 0.000 0.257 46 N C -0.116 175.625 175.510 0.385 0.000 1.250 46 N CA 0.535 53.782 53.050 0.329 0.000 0.862 46 N CB 0.665 39.472 38.487 0.534 0.000 1.066 46 N HN 0.642 nan 8.380 nan 0.000 0.468 47 S N 2.927 118.788 115.700 0.268 0.000 2.382 47 S HA -0.119 4.352 4.470 0.002 0.000 0.228 47 S C 0.978 175.799 174.600 0.367 0.000 1.027 47 S CA 0.867 59.211 58.200 0.240 0.000 0.991 47 S CB 0.009 63.255 63.200 0.076 0.000 0.823 47 S HN 0.651 nan 8.310 nan 0.000 0.469 48 D N 0.503 121.155 120.400 0.420 0.000 2.117 48 D HA -0.023 4.618 4.640 0.002 0.000 0.198 48 D C 1.599 178.233 176.300 0.557 0.000 0.982 48 D CA 0.703 54.990 54.000 0.478 0.000 0.828 48 D CB -0.304 40.904 40.800 0.680 0.000 0.967 48 D HN 0.373 nan 8.370 nan 0.000 0.464 49 F N 0.802 121.034 119.950 0.470 0.000 2.134 49 F HA -0.152 4.378 4.527 0.004 0.000 0.299 49 F C 2.312 178.351 175.800 0.398 0.000 1.097 49 F CA 1.246 59.506 58.000 0.433 0.000 1.264 49 F CB -0.121 39.136 39.000 0.429 0.000 1.001 49 F HN 0.040 nan 8.300 nan 0.000 0.479 50 W N 0.019 121.565 121.300 0.409 0.000 2.335 50 W HA -0.334 4.326 4.660 0.000 0.000 0.311 50 W C 2.220 178.873 176.519 0.224 0.000 1.213 50 W CA 2.039 59.541 57.345 0.261 0.000 1.274 50 W CB -1.187 28.404 29.460 0.218 0.000 1.148 50 W HN 0.261 nan 8.180 nan 0.000 0.498 51 Y N 0.271 120.663 120.300 0.153 0.000 2.193 51 Y HA -0.279 4.272 4.550 0.002 0.000 0.285 51 Y C 1.949 177.742 175.900 -0.178 0.000 1.166 51 Y CA 2.423 60.484 58.100 -0.066 0.000 1.181 51 Y CB -1.118 37.185 38.460 -0.261 0.000 0.976 51 Y HN -0.149 nan 8.280 nan 0.000 0.520 52 F N -1.103 118.848 119.950 0.003 0.000 2.765 52 F HA 0.092 4.619 4.527 0.001 0.000 0.302 52 F C 1.974 177.584 175.800 -0.316 0.000 1.111 52 F CA 1.041 58.950 58.000 -0.152 0.000 1.359 52 F CB -0.099 38.780 39.000 -0.200 0.000 1.097 52 F HN 0.169 nan 8.300 nan 0.000 0.577 53 T N -6.025 108.240 114.554 -0.483 0.000 3.168 53 T HA 0.305 4.656 4.350 0.002 0.000 0.261 53 T C 1.701 175.520 174.700 -1.469 0.000 0.931 53 T CA 0.509 62.103 62.100 -0.843 0.000 0.949 53 T CB -0.045 68.432 68.868 -0.651 0.000 1.229 53 T HN 0.163 nan 8.240 nan 0.000 0.504 54 G N 1.945 109.738 108.800 -1.678 0.000 2.258 54 G HA2 -0.230 3.731 3.960 0.002 0.000 0.274 54 G HA3 -0.230 3.731 3.960 0.002 0.000 0.274 54 G C -0.242 174.085 174.900 -0.956 0.000 1.021 54 G CA 0.378 44.278 45.100 -2.000 0.000 0.798 54 G HN 0.720 nan 8.290 nan 0.000 0.507 55 F N 0.662 120.318 119.950 -0.491 0.000 2.411 55 F HA 0.661 5.189 4.527 0.001 0.000 0.352 55 F C 0.331 176.405 175.800 0.457 0.000 1.123 55 F CA -2.575 55.449 58.000 0.040 0.000 1.044 55 F CB 1.589 40.628 39.000 0.065 0.000 1.135 55 F HN -0.061 nan 8.300 nan 0.000 0.461 56 N N 4.028 122.780 118.700 0.087 0.000 2.451 56 N HA 0.109 4.850 4.740 0.002 0.000 0.264 56 N C -0.961 174.441 175.510 -0.181 0.000 1.167 56 N CA 0.053 53.222 53.050 0.198 0.000 0.898 56 N CB 0.011 38.697 38.487 0.331 0.000 1.176 56 N HN 0.646 nan 8.380 nan 0.000 0.507 57 E N 0.375 120.159 120.200 -0.694 0.000 2.207 57 E HA 0.383 4.734 4.350 0.002 0.000 0.270 57 E C -2.400 173.801 176.600 -0.665 0.000 0.927 57 E CA -2.061 53.881 56.400 -0.764 0.000 0.799 57 E CB 1.800 31.018 29.700 -0.803 0.000 1.172 57 E HN 0.224 nan 8.360 nan 0.000 0.404 58 P HA 0.057 nan 4.420 nan 0.000 0.282 58 P C -0.803 176.180 177.300 -0.528 0.000 1.287 58 P CA -0.192 62.552 63.100 -0.592 0.000 0.792 58 P CB 0.429 31.738 31.700 -0.653 0.000 1.163 59 E N -2.552 117.271 120.200 -0.627 0.000 2.252 59 E HA -0.104 4.247 4.350 0.002 0.000 0.218 59 E C -0.420 175.717 176.600 -0.773 0.000 1.253 59 E CA 0.375 56.109 56.400 -1.109 0.000 0.705 59 E CB -1.890 27.119 29.700 -1.152 0.000 1.172 59 E HN 0.644 nan 8.360 nan 0.000 0.369 60 A N 0.055 122.703 122.820 -0.287 0.000 2.515 60 A HA 0.766 5.087 4.320 0.002 0.000 0.298 60 A C -0.659 177.055 177.584 0.217 0.000 1.059 60 A CA -0.501 51.616 52.037 0.134 0.000 0.698 60 A CB 2.113 21.311 19.000 0.330 0.000 1.289 60 A HN 0.119 nan 8.150 nan 0.000 0.404 61 V N 1.884 122.051 119.914 0.421 0.000 2.668 61 V HA 0.436 4.557 4.120 0.002 0.000 0.304 61 V C -1.043 175.259 176.094 0.347 0.000 1.071 61 V CA -0.401 62.054 62.300 0.258 0.000 0.894 61 V CB 1.485 33.268 31.823 -0.066 0.000 1.008 61 V HN 0.902 nan 8.190 nan 0.000 0.425 62 L N 6.324 127.740 121.223 0.322 0.000 2.276 62 L HA 0.724 5.065 4.340 0.002 0.000 0.286 62 L C -0.490 176.369 176.870 -0.019 0.000 1.061 62 L CA 0.213 55.098 54.840 0.076 0.000 0.807 62 L CB 1.502 43.493 42.059 -0.112 0.000 1.177 62 L HN 0.482 nan 8.230 nan 0.000 0.429 63 V N 6.947 126.839 119.914 -0.037 0.000 2.350 63 V HA 0.394 4.515 4.120 0.002 0.000 0.285 63 V C -0.125 175.881 176.094 -0.146 0.000 1.014 63 V CA -0.548 61.719 62.300 -0.055 0.000 0.831 63 V CB 1.347 33.191 31.823 0.035 0.000 1.000 63 V HN 0.582 nan 8.190 nan 0.000 0.433 64 L N 6.369 127.484 121.223 -0.179 0.000 2.265 64 L HA 0.603 4.944 4.340 0.002 0.000 0.289 64 L C -0.546 176.208 176.870 -0.193 0.000 1.033 64 L CA -0.275 54.432 54.840 -0.222 0.000 0.814 64 L CB 1.400 43.296 42.059 -0.272 0.000 1.203 64 L HN 0.486 nan 8.230 nan 0.000 0.423 65 I N 4.011 124.411 120.570 -0.283 0.000 2.362 65 I HA 0.296 4.467 4.170 0.002 0.000 0.289 65 I C -0.031 176.006 176.117 -0.135 0.000 0.994 65 I CA -0.450 60.707 61.300 -0.240 0.000 1.158 65 I CB 1.769 39.514 38.000 -0.425 0.000 1.315 65 I HN 0.516 nan 8.210 nan 0.000 0.451 66 K N 4.587 124.968 120.400 -0.031 0.000 2.389 66 K HA 0.368 4.689 4.320 0.002 0.000 0.261 66 K C 0.287 176.923 176.600 0.060 0.000 1.014 66 K CA -0.242 56.057 56.287 0.019 0.000 0.920 66 K CB 1.213 33.721 32.500 0.013 0.000 1.149 66 K HN 0.619 nan 8.250 nan 0.000 0.444 67 S N 3.031 118.791 115.700 0.100 0.000 2.357 67 S HA -0.100 4.371 4.470 0.002 0.000 0.221 67 S C 0.204 174.852 174.600 0.080 0.000 1.031 67 S CA 1.383 59.649 58.200 0.110 0.000 0.982 67 S CB -0.153 63.144 63.200 0.161 0.000 0.853 67 S HN 0.932 nan 8.310 nan 0.000 0.458 68 D N -1.369 119.067 120.400 0.061 0.000 2.946 68 D HA 0.253 4.894 4.640 0.002 0.000 0.337 68 D C -0.260 176.020 176.300 -0.033 0.000 1.332 68 D CA -0.592 53.411 54.000 0.004 0.000 0.935 68 D CB -0.236 40.550 40.800 -0.024 0.000 1.440 68 D HN -0.213 nan 8.370 nan 0.000 0.540 69 D N -1.896 118.466 120.400 -0.063 0.000 2.310 69 D HA -0.015 4.627 4.640 0.002 0.000 0.212 69 D C 1.478 177.721 176.300 -0.095 0.000 0.965 69 D CA 2.031 55.993 54.000 -0.062 0.000 0.879 69 D CB 0.176 40.945 40.800 -0.052 0.000 0.921 69 D HN 0.474 nan 8.370 nan 0.000 0.510 70 T N -3.724 110.715 114.554 -0.192 0.000 3.018 70 T HA 0.065 4.416 4.350 0.002 0.000 0.246 70 T C 0.568 175.196 174.700 -0.119 0.000 1.026 70 T CA -0.129 61.836 62.100 -0.225 0.000 1.081 70 T CB 0.030 68.664 68.868 -0.390 0.000 0.970 70 T HN -0.018 nan 8.240 nan 0.000 0.475 71 H N 3.149 122.227 119.070 0.014 0.000 2.519 71 H HA 0.705 5.262 4.556 0.001 0.000 0.316 71 H C -0.419 174.936 175.328 0.045 0.000 1.065 71 H CA -1.045 55.019 56.048 0.026 0.000 1.264 71 H CB 0.841 30.618 29.762 0.025 0.000 1.413 71 H HN 0.668 nan 8.280 nan 0.000 0.465 72 N N 1.250 120.058 118.700 0.179 0.000 2.494 72 N HA 0.362 5.104 4.740 0.002 0.000 0.270 72 N C -1.113 174.498 175.510 0.168 0.000 1.285 72 N CA -0.843 52.284 53.050 0.127 0.000 0.812 72 N CB 2.553 41.058 38.487 0.029 0.000 1.557 72 N HN 0.661 nan 8.380 nan 0.000 0.487 73 H N -1.896 117.159 119.070 -0.025 0.000 2.990 73 H HA 0.693 5.251 4.556 0.002 0.000 0.336 73 H C -1.747 173.542 175.328 -0.066 0.000 1.306 73 H CA -0.886 55.134 56.048 -0.047 0.000 1.118 73 H CB 1.113 30.846 29.762 -0.050 0.000 1.856 73 H HN 0.813 nan 8.280 nan 0.000 0.538 74 S N 0.615 116.272 115.700 -0.072 0.000 2.513 74 S HA 0.669 5.140 4.470 0.002 0.000 0.299 74 S C -0.867 173.673 174.600 -0.100 0.000 1.087 74 S CA -0.713 57.399 58.200 -0.148 0.000 1.012 74 S CB 1.865 64.989 63.200 -0.126 0.000 1.044 74 S HN 0.508 nan 8.310 nan 0.000 0.485 75 V N 2.989 122.818 119.914 -0.142 0.000 2.588 75 V HA 0.557 4.678 4.120 0.002 0.000 0.304 75 V C -0.866 175.124 176.094 -0.172 0.000 1.042 75 V CA -0.704 61.496 62.300 -0.166 0.000 0.877 75 V CB 1.486 33.191 31.823 -0.195 0.000 0.996 75 V HN 0.918 nan 8.190 nan 0.000 0.425 76 L N 4.988 126.091 121.223 -0.201 0.000 2.296 76 L HA 0.679 5.020 4.340 0.002 0.000 0.286 76 L C -1.017 175.746 176.870 -0.179 0.000 1.023 76 L CA 0.150 54.927 54.840 -0.105 0.000 0.812 76 L CB 1.056 43.052 42.059 -0.105 0.000 1.223 76 L HN 0.469 nan 8.230 nan 0.000 0.421 77 F N 5.518 125.536 119.950 0.114 0.000 2.410 77 F HA 0.515 5.047 4.527 0.007 0.000 0.349 77 F C 0.391 176.361 175.800 0.283 0.000 1.117 77 F CA -0.246 57.869 58.000 0.192 0.000 1.104 77 F CB 0.996 40.130 39.000 0.224 0.000 1.122 77 F HN 0.682 nan 8.300 nan 0.000 0.483 78 N N 1.917 120.862 118.700 0.407 0.000 2.825 78 N HA 0.371 5.112 4.740 0.002 0.000 0.253 78 N C -1.252 174.434 175.510 0.292 0.000 1.426 78 N CA -1.184 52.074 53.050 0.345 0.000 0.851 78 N CB 1.157 39.834 38.487 0.317 0.000 1.470 78 N HN 0.438 nan 8.380 nan 0.000 0.517 79 R N 0.111 120.732 120.500 0.202 0.000 2.537 79 R HA 0.250 4.592 4.340 0.002 0.000 0.280 79 R C 0.255 176.645 176.300 0.149 0.000 1.058 79 R CA -0.504 55.692 56.100 0.160 0.000 1.057 79 R CB 0.729 31.068 30.300 0.065 0.000 0.973 79 R HN 0.435 nan 8.270 nan 0.000 0.438 80 V N 3.649 123.647 119.914 0.140 0.000 3.096 80 V HA 0.041 4.162 4.120 0.002 0.000 0.306 80 V C 0.520 176.669 176.094 0.091 0.000 1.088 80 V CA -0.094 62.271 62.300 0.108 0.000 1.129 80 V CB 0.703 32.586 31.823 0.100 0.000 1.014 80 V HN 0.674 nan 8.190 nan 0.000 0.486 81 R N 3.514 124.059 120.500 0.074 0.000 2.449 81 R HA 0.243 4.585 4.340 0.002 0.000 0.296 81 R C -0.929 175.408 176.300 0.062 0.000 1.047 81 R CA -0.083 56.056 56.100 0.065 0.000 1.018 81 R CB 0.326 30.656 30.300 0.050 0.000 0.962 81 R HN 0.706 nan 8.270 nan 0.000 0.428 82 D N 2.949 123.388 120.400 0.065 0.000 2.788 82 D HA 0.049 4.690 4.640 0.002 0.000 0.247 82 D C 0.450 176.783 176.300 0.055 0.000 1.236 82 D CA -0.650 53.388 54.000 0.062 0.000 0.898 82 D CB 1.414 42.259 40.800 0.075 0.000 1.401 82 D HN 0.190 nan 8.370 nan 0.000 0.549 83 L N 3.492 124.742 121.223 0.044 0.000 1.970 83 L HA -0.110 4.231 4.340 0.002 0.000 0.212 83 L C 1.791 178.686 176.870 0.042 0.000 1.071 83 L CA 2.256 57.116 54.840 0.035 0.000 0.751 83 L CB -1.013 41.062 42.059 0.027 0.000 0.889 83 L HN 0.558 nan 8.230 nan 0.000 0.432 84 T N 0.057 114.647 114.554 0.060 0.000 2.643 84 T HA -0.156 4.195 4.350 0.002 0.000 0.264 84 T C 1.863 176.637 174.700 0.123 0.000 1.045 84 T CA 1.566 63.729 62.100 0.106 0.000 1.155 84 T CB -0.723 68.204 68.868 0.099 0.000 0.863 84 T HN 0.527 nan 8.240 nan 0.000 0.420 85 A N 1.213 124.073 122.820 0.066 0.000 2.024 85 A HA -0.161 4.160 4.320 0.002 0.000 0.220 85 A C 2.146 179.758 177.584 0.046 0.000 1.164 85 A CA 1.700 53.761 52.037 0.040 0.000 0.643 85 A CB -0.471 18.616 19.000 0.146 0.000 0.806 85 A HN 0.615 nan 8.150 nan 0.000 0.451 86 E N -0.723 119.513 120.200 0.061 0.000 2.102 86 E HA 0.045 4.396 4.350 0.002 0.000 0.190 86 E C 1.787 178.390 176.600 0.006 0.000 0.971 86 E CA 0.455 56.890 56.400 0.058 0.000 0.821 86 E CB -0.179 29.553 29.700 0.054 0.000 0.777 86 E HN 0.636 nan 8.360 nan 0.000 0.460 87 I N 0.373 120.925 120.570 -0.030 0.000 2.185 87 I HA -0.319 3.852 4.170 0.002 0.000 0.246 87 I C 1.870 177.841 176.117 -0.243 0.000 1.088 87 I CA 1.610 62.829 61.300 -0.135 0.000 1.347 87 I CB -0.251 37.646 38.000 -0.172 0.000 1.041 87 I HN 0.221 nan 8.210 nan 0.000 0.415 88 W N 0.158 121.278 121.300 -0.301 0.000 2.394 88 W HA -0.072 4.590 4.660 0.004 0.000 0.320 88 W C 1.700 178.043 176.519 -0.293 0.000 1.148 88 W CA 0.549 57.611 57.345 -0.473 0.000 1.272 88 W CB -0.836 27.974 29.460 -1.084 0.000 1.210 88 W HN -0.137 nan 8.180 nan 0.000 0.455 89 F N 1.496 121.600 119.950 0.257 0.000 2.757 89 F HA 0.488 5.017 4.527 0.005 0.000 0.292 89 F C 1.047 176.883 175.800 0.060 0.000 1.204 89 F CA -0.143 57.932 58.000 0.125 0.000 1.417 89 F CB -1.064 37.980 39.000 0.073 0.000 1.001 89 F HN 0.081 nan 8.300 nan 0.000 0.508 90 G N 0.813 109.707 108.800 0.157 0.000 2.755 90 G HA2 -0.235 3.726 3.960 0.002 0.000 0.686 90 G HA3 -0.235 3.726 3.960 0.002 0.000 0.686 90 G C -0.209 174.741 174.900 0.082 0.000 1.427 90 G CA -1.241 43.917 45.100 0.096 0.000 0.873 90 G HN 0.363 nan 8.290 nan 0.000 0.580 91 R N 0.360 120.897 120.500 0.060 0.000 2.679 91 R HA 0.392 4.733 4.340 0.002 0.000 0.268 91 R C 0.745 177.086 176.300 0.069 0.000 1.044 91 R CA 0.252 56.388 56.100 0.060 0.000 1.105 91 R CB 0.480 30.812 30.300 0.053 0.000 0.989 91 R HN 0.577 nan 8.270 nan 0.000 0.447 92 R N 1.473 122.021 120.500 0.079 0.000 2.670 92 R HA 0.120 4.461 4.340 0.002 0.000 0.289 92 R C 0.724 177.096 176.300 0.120 0.000 0.965 92 R CA -0.765 55.395 56.100 0.100 0.000 0.899 92 R CB 1.439 31.796 30.300 0.095 0.000 1.173 92 R HN 0.385 nan 8.270 nan 0.000 0.456 93 L N 2.059 123.393 121.223 0.185 0.000 1.989 93 L HA -0.003 4.338 4.340 0.002 0.000 0.211 93 L C 0.822 177.745 176.870 0.087 0.000 1.071 93 L CA 2.734 57.665 54.840 0.151 0.000 0.749 93 L CB -0.587 41.595 42.059 0.205 0.000 0.890 93 L HN 0.969 nan 8.230 nan 0.000 0.431 94 G N -1.926 106.937 108.800 0.104 0.000 2.782 94 G HA2 -0.319 3.643 3.960 0.002 0.000 0.228 94 G HA3 -0.319 3.643 3.960 0.002 0.000 0.228 94 G C 0.104 175.021 174.900 0.027 0.000 1.372 94 G CA 0.253 45.395 45.100 0.069 0.000 0.862 94 G HN 0.374 nan 8.290 nan 0.000 0.547 95 Q N -0.532 119.279 119.800 0.019 0.000 2.212 95 Q HA 0.133 4.474 4.340 0.002 0.000 0.199 95 Q C 2.228 178.210 176.000 -0.030 0.000 0.950 95 Q CA 1.803 57.598 55.803 -0.013 0.000 0.863 95 Q CB 0.051 28.785 28.738 -0.006 0.000 0.944 95 Q HN 0.610 nan 8.270 nan 0.000 0.465 96 D N 0.009 120.400 120.400 -0.016 0.000 2.103 96 D HA -0.065 4.576 4.640 0.002 0.000 0.199 96 D C 1.416 177.697 176.300 -0.032 0.000 0.978 96 D CA 1.461 55.448 54.000 -0.022 0.000 0.829 96 D CB -0.069 40.725 40.800 -0.010 0.000 0.981 96 D HN 0.267 nan 8.370 nan 0.000 0.464 97 A N 0.670 123.473 122.820 -0.029 0.000 2.123 97 A HA 0.258 4.579 4.320 0.002 0.000 0.214 97 A C 2.178 179.720 177.584 -0.070 0.000 1.152 97 A CA 1.186 53.201 52.037 -0.037 0.000 0.728 97 A CB -0.204 18.786 19.000 -0.017 0.000 0.814 97 A HN 0.186 nan 8.150 nan 0.000 0.464 98 A N 1.023 123.786 122.820 -0.094 0.000 1.877 98 A HA 0.002 4.323 4.320 0.002 0.000 0.216 98 A C 0.191 177.678 177.584 -0.162 0.000 1.186 98 A CA 1.701 53.639 52.037 -0.165 0.000 0.620 98 A CB -1.551 17.336 19.000 -0.189 0.000 0.822 98 A HN 0.422 nan 8.150 nan 0.000 0.443 99 P HA -0.198 nan 4.420 nan 0.000 0.215 99 P C 1.577 178.818 177.300 -0.098 0.000 1.157 99 P CA 1.500 64.535 63.100 -0.108 0.000 0.874 99 P CB -0.009 31.642 31.700 -0.083 0.000 0.790 100 E N -0.308 119.843 120.200 -0.081 0.000 2.072 100 E HA -0.186 4.165 4.350 0.002 0.000 0.190 100 E C 1.961 178.516 176.600 -0.075 0.000 0.982 100 E CA 1.180 57.540 56.400 -0.066 0.000 0.803 100 E CB -0.204 29.468 29.700 -0.048 0.000 0.755 100 E HN -0.054 nan 8.360 nan 0.000 0.453 101 K N 0.732 121.078 120.400 -0.091 0.000 2.002 101 K HA -0.055 4.266 4.320 0.002 0.000 0.209 101 K C 2.016 178.531 176.600 -0.143 0.000 1.048 101 K CA 1.303 57.531 56.287 -0.099 0.000 0.930 101 K CB -0.305 32.134 32.500 -0.102 0.000 0.714 101 K HN 0.132 nan 8.250 nan 0.000 0.438 102 L N -0.822 120.279 121.223 -0.203 0.000 2.640 102 L HA 0.300 4.641 4.340 0.002 0.000 0.230 102 L C 0.696 177.447 176.870 -0.198 0.000 1.123 102 L CA 0.143 54.825 54.840 -0.263 0.000 0.900 102 L CB 0.069 41.895 42.059 -0.388 0.000 1.146 102 L HN 0.519 nan 8.230 nan 0.000 0.484 103 G N 1.837 110.554 108.800 -0.139 0.000 2.295 103 G HA2 -0.233 3.728 3.960 0.002 0.000 0.287 103 G HA3 -0.233 3.728 3.960 0.002 0.000 0.287 103 G C 0.093 174.929 174.900 -0.107 0.000 1.055 103 G CA 0.402 45.442 45.100 -0.101 0.000 0.922 103 G HN 0.275 nan 8.290 nan 0.000 0.503 104 V N -3.635 116.204 119.914 -0.125 0.000 2.732 104 V HA 0.715 4.836 4.120 0.002 0.000 0.310 104 V C 0.969 177.011 176.094 -0.088 0.000 1.053 104 V CA -0.268 61.962 62.300 -0.116 0.000 0.957 104 V CB 1.925 33.658 31.823 -0.150 0.000 1.018 104 V HN 0.030 nan 8.190 nan 0.000 0.452 105 D N 1.355 121.719 120.400 -0.060 0.000 2.224 105 D HA 0.054 4.695 4.640 0.002 0.000 0.205 105 D C 0.774 177.041 176.300 -0.055 0.000 0.965 105 D CA 1.244 55.221 54.000 -0.039 0.000 0.852 105 D CB 0.464 41.272 40.800 0.013 0.000 0.947 105 D HN 0.624 nan 8.370 nan 0.000 0.494 106 R N -0.513 119.943 120.500 -0.073 0.000 2.566 106 R HA 0.551 4.892 4.340 0.002 0.000 0.271 106 R C -1.964 174.247 176.300 -0.148 0.000 1.071 106 R CA -0.462 55.579 56.100 -0.098 0.000 0.915 106 R CB 2.053 32.306 30.300 -0.080 0.000 1.228 106 R HN -0.064 nan 8.270 nan 0.000 0.449 107 A N 5.007 127.737 122.820 -0.151 0.000 2.356 107 A HA 0.708 5.029 4.320 0.002 0.000 0.310 107 A C -1.372 176.107 177.584 -0.175 0.000 1.075 107 A CA -0.638 51.297 52.037 -0.170 0.000 0.746 107 A CB 1.085 20.012 19.000 -0.121 0.000 1.221 107 A HN 0.546 nan 8.150 nan 0.000 0.443 108 L N 1.420 122.489 121.223 -0.257 0.000 2.333 108 L HA 0.767 5.108 4.340 0.002 0.000 0.263 108 L C 0.645 177.532 176.870 0.029 0.000 1.014 108 L CA -1.062 53.665 54.840 -0.187 0.000 0.820 108 L CB 2.084 43.891 42.059 -0.420 0.000 1.352 108 L HN 0.814 nan 8.230 nan 0.000 0.421 109 A N 0.520 123.417 122.820 0.128 0.000 2.488 109 A HA 0.110 4.431 4.320 0.002 0.000 0.249 109 A C 0.507 178.319 177.584 0.380 0.000 1.083 109 A CA -0.018 52.153 52.037 0.223 0.000 0.768 109 A CB -0.140 18.956 19.000 0.160 0.000 1.017 109 A HN 0.731 nan 8.150 nan 0.000 0.496 110 F N 3.063 123.166 119.950 0.254 0.000 2.216 110 F HA -0.194 4.331 4.527 -0.003 0.000 0.300 110 F C 2.515 178.405 175.800 0.151 0.000 1.085 110 F CA 2.337 60.485 58.000 0.247 0.000 1.326 110 F CB -0.085 39.022 39.000 0.178 0.000 1.027 110 F HN 0.612 nan 8.300 nan 0.000 0.497 111 S N -0.718 115.094 115.700 0.187 0.000 2.440 111 S HA -0.172 4.299 4.470 0.002 0.000 0.238 111 S C 1.414 176.010 174.600 -0.006 0.000 1.010 111 S CA 1.306 59.545 58.200 0.064 0.000 0.972 111 S CB -0.473 62.796 63.200 0.114 0.000 0.774 111 S HN 0.472 nan 8.310 nan 0.000 0.501 112 E N 0.505 120.733 120.200 0.047 0.000 2.463 112 E HA 0.325 4.676 4.350 0.002 0.000 0.193 112 E C 1.417 178.025 176.600 0.013 0.000 1.041 112 E CA -0.169 56.270 56.400 0.066 0.000 0.879 112 E CB -0.229 29.555 29.700 0.141 0.000 0.997 112 E HN 0.632 nan 8.360 nan 0.000 0.478 113 I N 1.300 121.726 120.570 -0.240 0.000 2.286 113 I HA -0.285 3.886 4.170 0.002 0.000 0.248 113 I C 1.443 177.355 176.117 -0.343 0.000 1.115 113 I CA 1.096 62.013 61.300 -0.639 0.000 1.392 113 I CB 0.198 37.552 38.000 -1.076 0.000 1.065 113 I HN -0.003 nan 8.210 nan 0.000 0.418 114 N N 0.473 119.055 118.700 -0.196 0.000 2.331 114 N HA -0.174 4.567 4.740 0.002 0.000 0.180 114 N C 1.661 177.227 175.510 0.094 0.000 1.019 114 N CA 0.994 54.011 53.050 -0.056 0.000 0.881 114 N CB -0.114 38.338 38.487 -0.058 0.000 0.972 114 N HN 0.468 nan 8.380 nan 0.000 0.435 115 Q N 0.086 119.941 119.800 0.091 0.000 2.389 115 Q HA 0.133 4.474 4.340 0.002 0.000 0.204 115 Q C 1.496 177.587 176.000 0.151 0.000 0.944 115 Q CA 0.730 56.648 55.803 0.192 0.000 0.908 115 Q CB 0.297 29.104 28.738 0.116 0.000 1.002 115 Q HN 0.270 nan 8.270 nan 0.000 0.493 116 Q N -1.216 118.634 119.800 0.083 0.000 2.471 116 Q HA 0.141 4.482 4.340 0.002 0.000 0.241 116 Q C 1.738 177.748 176.000 0.017 0.000 0.886 116 Q CA 0.078 55.914 55.803 0.055 0.000 0.953 116 Q CB -0.062 28.860 28.738 0.307 0.000 1.108 116 Q HN 0.284 nan 8.270 nan 0.000 0.575 117 L N 1.566 122.801 121.223 0.021 0.000 2.012 117 L HA -0.199 4.142 4.340 0.002 0.000 0.210 117 L C 2.416 179.308 176.870 0.036 0.000 1.073 117 L CA 2.007 56.860 54.840 0.022 0.000 0.748 117 L CB -1.024 40.982 42.059 -0.087 0.000 0.891 117 L HN 0.310 nan 8.230 nan 0.000 0.431 118 Y N -0.914 119.393 120.300 0.011 0.000 2.256 118 Y HA -0.202 4.349 4.550 0.002 0.000 0.288 118 Y C 2.197 178.117 175.900 0.033 0.000 1.155 118 Y CA 1.483 59.592 58.100 0.015 0.000 1.203 118 Y CB -1.219 37.242 38.460 0.001 0.000 0.980 118 Y HN 0.358 nan 8.280 nan 0.000 0.530 119 Q N 0.703 120.075 119.800 -0.714 0.000 2.119 119 Q HA -0.068 4.274 4.340 0.002 0.000 0.201 119 Q C 2.293 178.204 176.000 -0.147 0.000 0.972 119 Q CA 1.686 57.207 55.803 -0.471 0.000 0.847 119 Q CB -0.195 28.245 28.738 -0.497 0.000 0.903 119 Q HN 0.576 nan 8.270 nan 0.000 0.433 120 L N 0.209 121.389 121.223 -0.073 0.000 2.141 120 L HA -0.140 4.201 4.340 0.002 0.000 0.209 120 L C 2.060 178.947 176.870 0.027 0.000 1.094 120 L CA 0.842 55.688 54.840 0.011 0.000 0.763 120 L CB -0.232 41.865 42.059 0.064 0.000 0.908 120 L HN 0.244 nan 8.230 nan 0.000 0.437 121 L N -0.935 120.309 121.223 0.035 0.000 2.446 121 L HA 0.024 4.365 4.340 0.002 0.000 0.219 121 L C 0.814 177.717 176.870 0.055 0.000 1.116 121 L CA -0.311 54.562 54.840 0.054 0.000 0.844 121 L CB -0.434 41.667 42.059 0.069 0.000 0.970 121 L HN 0.229 nan 8.230 nan 0.000 0.457 122 N N 1.360 120.091 118.700 0.053 0.000 2.365 122 N HA 0.038 4.779 4.740 0.002 0.000 0.265 122 N C 1.136 176.673 175.510 0.046 0.000 1.288 122 N CA 1.355 54.442 53.050 0.061 0.000 0.869 122 N CB 0.601 39.121 38.487 0.057 0.000 1.071 122 N HN 0.336 nan 8.380 nan 0.000 0.480 123 G N 2.328 111.156 108.800 0.045 0.000 2.179 123 G HA2 -0.259 3.703 3.960 0.002 0.000 0.260 123 G HA3 -0.259 3.703 3.960 0.002 0.000 0.260 123 G C 0.168 175.090 174.900 0.036 0.000 0.977 123 G CA 0.451 45.574 45.100 0.037 0.000 0.641 123 G HN 0.549 nan 8.290 nan 0.000 0.533 124 L N 0.423 121.669 121.223 0.039 0.000 2.453 124 L HA 0.385 4.726 4.340 0.002 0.000 0.261 124 L C 1.153 178.041 176.870 0.029 0.000 1.179 124 L CA -0.542 54.322 54.840 0.039 0.000 0.813 124 L CB 0.435 42.521 42.059 0.046 0.000 1.110 124 L HN -0.052 nan 8.230 nan 0.000 0.466 125 D N 0.142 120.557 120.400 0.026 0.000 2.277 125 D HA 0.091 4.732 4.640 0.002 0.000 0.209 125 D C -0.008 176.285 176.300 -0.011 0.000 0.970 125 D CA 0.951 54.958 54.000 0.011 0.000 0.874 125 D CB 0.764 41.573 40.800 0.015 0.000 0.982 125 D HN 0.126 nan 8.370 nan 0.000 0.504 126 V N 0.945 120.849 119.914 -0.017 0.000 2.760 126 V HA 0.364 4.485 4.120 0.002 0.000 0.309 126 V C -0.598 175.453 176.094 -0.072 0.000 1.077 126 V CA -0.986 61.256 62.300 -0.097 0.000 0.910 126 V CB 3.045 34.757 31.823 -0.185 0.000 1.008 126 V HN -0.197 nan 8.190 nan 0.000 0.424 127 V N 5.310 125.162 119.914 -0.103 0.000 2.448 127 V HA 0.616 4.737 4.120 0.002 0.000 0.295 127 V C -1.446 174.627 176.094 -0.034 0.000 1.025 127 V CA -0.352 61.954 62.300 0.010 0.000 0.859 127 V CB 1.578 33.441 31.823 0.067 0.000 0.988 127 V HN 0.745 nan 8.190 nan 0.000 0.431 128 Y N 6.502 126.930 120.300 0.214 0.000 2.341 128 Y HA 0.668 5.219 4.550 0.002 0.000 0.340 128 Y C 0.114 176.338 175.900 0.540 0.000 0.997 128 Y CA -0.043 58.259 58.100 0.337 0.000 1.149 128 Y CB 1.009 39.690 38.460 0.367 0.000 1.171 128 Y HN 0.857 nan 8.280 nan 0.000 0.494 129 H N 1.501 120.782 119.070 0.352 0.000 3.026 129 H HA 0.617 5.171 4.556 -0.003 0.000 0.352 129 H C -1.327 173.898 175.328 -0.170 0.000 1.090 129 H CA -1.072 55.119 56.048 0.239 0.000 1.268 129 H CB 1.336 31.209 29.762 0.185 0.000 1.816 129 H HN 0.679 nan 8.280 nan 0.000 0.518 130 A N 5.020 127.349 122.820 -0.818 0.000 2.990 130 A HA 0.185 4.506 4.320 0.002 0.000 0.282 130 A C 0.408 177.437 177.584 -0.926 0.000 1.688 130 A CA -0.378 51.073 52.037 -0.978 0.000 1.391 130 A CB -0.775 17.583 19.000 -1.070 0.000 1.112 130 A HN 0.768 nan 8.150 nan 0.000 0.588 131 Q N 1.036 120.348 119.800 -0.814 0.000 2.300 131 Q HA 0.371 4.712 4.340 0.002 0.000 0.280 131 Q C 1.231 177.041 176.000 -0.318 0.000 1.033 131 Q CA 1.358 56.853 55.803 -0.514 0.000 0.903 131 Q CB 0.193 28.808 28.738 -0.205 0.000 1.195 131 Q HN 1.357 nan 8.270 nan 0.000 0.386 132 G N 3.207 111.872 108.800 -0.225 0.000 2.195 132 G HA2 -0.320 3.641 3.960 0.002 0.000 0.246 132 G HA3 -0.320 3.641 3.960 0.002 0.000 0.246 132 G C 0.673 175.449 174.900 -0.207 0.000 0.984 132 G CA 0.461 45.460 45.100 -0.168 0.000 0.633 132 G HN 0.696 nan 8.290 nan 0.000 0.525 133 E N -0.222 119.795 120.200 -0.304 0.000 2.031 133 E HA 0.102 4.453 4.350 0.002 0.000 0.193 133 E C 0.276 176.562 176.600 -0.524 0.000 0.994 133 E CA 1.291 57.425 56.400 -0.442 0.000 0.800 133 E CB -0.073 29.332 29.700 -0.491 0.000 0.752 133 E HN 0.595 nan 8.360 nan 0.000 0.447 134 Y N -1.743 118.505 120.300 -0.086 0.000 2.442 134 Y HA 0.575 5.122 4.550 -0.005 0.000 0.344 134 Y C 0.696 176.527 175.900 -0.115 0.000 0.976 134 Y CA -0.563 57.509 58.100 -0.047 0.000 1.040 134 Y CB 1.767 40.224 38.460 -0.004 0.000 1.228 134 Y HN 0.002 nan 8.280 nan 0.000 0.451 135 A N 2.525 125.436 122.820 0.152 0.000 1.933 135 A HA -0.224 4.097 4.320 0.002 0.000 0.218 135 A C 1.835 179.445 177.584 0.043 0.000 1.175 135 A CA 2.052 54.130 52.037 0.069 0.000 0.628 135 A CB -1.105 17.948 19.000 0.088 0.000 0.814 135 A HN 0.951 nan 8.150 nan 0.000 0.444 136 Y N -0.727 119.589 120.300 0.027 0.000 2.224 136 Y HA 0.081 4.627 4.550 -0.006 0.000 0.289 136 Y C 2.306 178.163 175.900 -0.071 0.000 1.146 136 Y CA 0.819 58.921 58.100 0.004 0.000 1.182 136 Y CB -0.790 37.688 38.460 0.029 0.000 0.983 136 Y HN 0.211 nan 8.280 nan 0.000 0.524 137 A N 0.871 123.036 122.820 -1.093 0.000 1.897 137 A HA -0.131 4.190 4.320 0.002 0.000 0.215 137 A C 1.817 178.991 177.584 -0.682 0.000 1.181 137 A CA 1.670 52.859 52.037 -1.413 0.000 0.620 137 A CB -0.817 17.122 19.000 -1.767 0.000 0.821 137 A HN 0.517 nan 8.150 nan 0.000 0.443 138 D N -0.107 120.109 120.400 -0.307 0.000 2.117 138 D HA -0.111 4.530 4.640 0.002 0.000 0.197 138 D C 2.062 178.294 176.300 -0.112 0.000 0.987 138 D CA 1.367 55.309 54.000 -0.096 0.000 0.829 138 D CB -0.486 40.301 40.800 -0.021 0.000 0.961 138 D HN 0.199 nan 8.370 nan 0.000 0.460 139 V N 1.166 121.021 119.914 -0.099 0.000 2.255 139 V HA -0.239 3.882 4.120 0.002 0.000 0.247 139 V C 2.540 178.596 176.094 -0.063 0.000 1.051 139 V CA 1.236 63.505 62.300 -0.052 0.000 1.018 139 V CB -0.393 31.427 31.823 -0.005 0.000 0.641 139 V HN 0.189 nan 8.190 nan 0.000 0.445 140 I N -0.494 120.026 120.570 -0.082 0.000 2.163 140 I HA -0.233 3.938 4.170 0.002 0.000 0.243 140 I C 2.364 178.451 176.117 -0.050 0.000 1.085 140 I CA 1.408 62.682 61.300 -0.043 0.000 1.347 140 I CB -0.411 37.612 38.000 0.038 0.000 1.044 140 I HN 0.147 nan 8.210 nan 0.000 0.408 141 V N 1.037 120.880 119.914 -0.118 0.000 2.307 141 V HA -0.247 3.874 4.120 0.002 0.000 0.245 141 V C 2.132 178.168 176.094 -0.095 0.000 1.045 141 V CA 1.877 64.087 62.300 -0.149 0.000 1.024 141 V CB -0.818 30.726 31.823 -0.465 0.000 0.651 141 V HN 0.437 nan 8.190 nan 0.000 0.449 142 N N 0.235 118.883 118.700 -0.086 0.000 2.166 142 N HA -0.125 4.616 4.740 0.002 0.000 0.186 142 N C 2.092 177.579 175.510 -0.039 0.000 1.019 142 N CA 1.702 54.723 53.050 -0.048 0.000 0.856 142 N CB -0.406 38.059 38.487 -0.037 0.000 0.993 142 N HN 0.387 nan 8.380 nan 0.000 0.426 143 S N 0.785 116.460 115.700 -0.041 0.000 2.356 143 S HA -0.038 4.433 4.470 0.002 0.000 0.223 143 S C 2.111 176.688 174.600 -0.039 0.000 1.032 143 S CA 1.060 59.235 58.200 -0.042 0.000 1.005 143 S CB -0.327 62.848 63.200 -0.041 0.000 0.867 143 S HN 0.501 nan 8.310 nan 0.000 0.449 144 A N 1.618 124.432 122.820 -0.010 0.000 1.883 144 A HA -0.072 4.249 4.320 0.002 0.000 0.217 144 A C 2.135 179.739 177.584 0.033 0.000 1.186 144 A CA 1.356 53.419 52.037 0.045 0.000 0.624 144 A CB -0.851 18.193 19.000 0.074 0.000 0.822 144 A HN 0.455 nan 8.150 nan 0.000 0.444 145 L N -1.046 120.182 121.223 0.010 0.000 2.056 145 L HA -0.187 4.154 4.340 0.002 0.000 0.207 145 L C 2.687 179.552 176.870 -0.008 0.000 1.078 145 L CA 1.714 56.559 54.840 0.008 0.000 0.749 145 L CB -0.548 41.510 42.059 -0.002 0.000 0.901 145 L HN 0.569 nan 8.230 nan 0.000 0.433 146 E N 0.673 120.858 120.200 -0.026 0.000 2.077 146 E HA -0.251 4.100 4.350 0.002 0.000 0.193 146 E C 2.152 178.716 176.600 -0.060 0.000 0.989 146 E CA 1.301 57.678 56.400 -0.038 0.000 0.800 146 E CB 0.147 29.822 29.700 -0.042 0.000 0.746 146 E HN 0.398 nan 8.360 nan 0.000 0.452 147 K N 0.133 120.475 120.400 -0.096 0.000 2.063 147 K HA -0.147 4.174 4.320 0.002 0.000 0.208 147 K C 2.290 178.822 176.600 -0.114 0.000 1.048 147 K CA 1.189 57.371 56.287 -0.176 0.000 0.928 147 K CB -0.107 32.162 32.500 -0.384 0.000 0.713 147 K HN 0.187 nan 8.250 nan 0.000 0.442 148 L N 0.384 121.587 121.223 -0.032 0.000 2.027 148 L HA -0.164 4.177 4.340 0.002 0.000 0.206 148 L C 2.551 179.427 176.870 0.010 0.000 1.074 148 L CA 1.236 56.093 54.840 0.030 0.000 0.745 148 L CB -0.389 41.713 42.059 0.072 0.000 0.898 148 L HN 0.133 nan 8.230 nan 0.000 0.433 149 R N 0.501 121.000 120.500 -0.002 0.000 2.096 149 R HA -0.187 4.154 4.340 0.002 0.000 0.240 149 R C 1.997 178.291 176.300 -0.011 0.000 1.139 149 R CA 1.557 57.655 56.100 -0.004 0.000 0.952 149 R CB -0.233 30.061 30.300 -0.009 0.000 0.854 149 R HN 0.317 nan 8.270 nan 0.000 0.436 150 K N -0.430 119.955 120.400 -0.024 0.000 2.487 150 K HA 0.044 4.365 4.320 0.002 0.000 0.192 150 K C 1.126 177.709 176.600 -0.028 0.000 1.027 150 K CA 0.523 56.793 56.287 -0.028 0.000 1.054 150 K CB 0.664 33.140 32.500 -0.039 0.000 0.824 150 K HN 0.209 nan 8.250 nan 0.000 0.510 151 G N 0.900 109.687 108.800 -0.022 0.000 3.609 151 G HA2 -0.058 3.903 3.960 0.002 0.000 0.280 151 G HA3 -0.058 3.903 3.960 0.002 0.000 0.280 151 G C 1.028 175.932 174.900 0.007 0.000 1.155 151 G CA -0.229 44.863 45.100 -0.014 0.000 0.876 151 G HN 0.232 nan 8.290 nan 0.000 0.535 152 S N 0.672 116.375 115.700 0.005 0.000 2.399 152 S HA -0.152 4.319 4.470 0.002 0.000 0.231 152 S C 2.140 176.747 174.600 0.011 0.000 1.022 152 S CA 0.626 58.832 58.200 0.010 0.000 0.983 152 S CB -0.214 62.990 63.200 0.006 0.000 0.803 152 S HN 0.423 nan 8.310 nan 0.000 0.480 153 R N 0.752 121.255 120.500 0.006 0.000 2.189 153 R HA 0.068 4.409 4.340 0.002 0.000 0.223 153 R C 1.516 177.824 176.300 0.013 0.000 1.092 153 R CA 1.271 57.376 56.100 0.007 0.000 0.989 153 R CB -0.222 30.079 30.300 0.002 0.000 0.876 153 R HN 0.440 nan 8.270 nan 0.000 0.457 154 Q N 0.084 119.894 119.800 0.017 0.000 2.246 154 Q HA 0.135 4.476 4.340 0.002 0.000 0.202 154 Q C -0.509 175.514 176.000 0.039 0.000 0.883 154 Q CA -0.034 55.787 55.803 0.030 0.000 0.952 154 Q CB 0.344 29.104 28.738 0.037 0.000 1.078 154 Q HN 0.170 nan 8.270 nan 0.000 0.493 155 N N 0.046 118.764 118.700 0.031 0.000 2.754 155 N HA -0.185 4.556 4.740 0.002 0.000 0.248 155 N C -1.093 174.444 175.510 0.044 0.000 1.093 155 N CA 0.651 53.721 53.050 0.032 0.000 0.699 155 N CB -1.582 36.922 38.487 0.028 0.000 1.016 155 N HN 0.322 nan 8.380 nan 0.000 0.552 156 L N 0.382 121.636 121.223 0.052 0.000 2.343 156 L HA 0.585 4.926 4.340 0.002 0.000 0.275 156 L C 0.976 177.876 176.870 0.050 0.000 1.056 156 L CA -0.430 54.452 54.840 0.070 0.000 0.804 156 L CB 1.812 43.930 42.059 0.098 0.000 1.203 156 L HN 0.166 nan 8.230 nan 0.000 0.440 157 T N -0.801 113.785 114.554 0.053 0.000 2.912 157 T HA 0.758 5.109 4.350 0.002 0.000 0.299 157 T C -0.589 174.138 174.700 0.044 0.000 1.052 157 T CA -0.806 61.317 62.100 0.039 0.000 0.996 157 T CB 1.971 70.857 68.868 0.030 0.000 1.070 157 T HN 0.672 nan 8.240 nan 0.000 0.465 158 A N 3.635 126.475 122.820 0.034 0.000 2.310 158 A HA 0.799 5.120 4.320 0.002 0.000 0.299 158 A C -2.359 175.238 177.584 0.023 0.000 1.147 158 A CA -1.897 50.159 52.037 0.032 0.000 0.818 158 A CB -0.100 18.913 19.000 0.022 0.000 1.096 158 A HN 0.761 nan 8.150 nan 0.000 0.495 159 P HA 0.181 nan 4.420 nan 0.000 0.267 159 P C 0.421 177.720 177.300 -0.000 0.000 1.209 159 P CA 0.318 63.424 63.100 0.009 0.000 0.763 159 P CB 1.243 32.948 31.700 0.007 0.000 0.816 160 A N 3.291 126.107 122.820 -0.005 0.000 2.123 160 A HA 0.073 4.394 4.320 0.002 0.000 0.214 160 A C 0.876 178.448 177.584 -0.020 0.000 1.152 160 A CA 0.940 52.972 52.037 -0.009 0.000 0.728 160 A CB -0.374 18.622 19.000 -0.006 0.000 0.814 160 A HN 0.528 nan 8.150 nan 0.000 0.464 161 T N 0.650 115.184 114.554 -0.034 0.000 2.771 161 T HA 0.544 4.895 4.350 0.002 0.000 0.281 161 T C -0.563 174.086 174.700 -0.086 0.000 0.982 161 T CA -0.090 61.975 62.100 -0.059 0.000 0.978 161 T CB 1.135 69.959 68.868 -0.073 0.000 0.930 161 T HN 0.352 nan 8.240 nan 0.000 0.447 162 M N 5.043 124.598 119.600 -0.075 0.000 2.243 162 M HA 0.609 5.090 4.480 0.002 0.000 0.324 162 M C -1.779 174.460 176.300 -0.101 0.000 1.031 162 M CA -0.756 54.501 55.300 -0.071 0.000 0.949 162 M CB 0.780 33.379 32.600 -0.002 0.000 1.615 162 M HN 0.551 nan 8.290 nan 0.000 0.430 163 I N 3.207 123.680 120.570 -0.161 0.000 2.465 163 I HA 0.284 4.455 4.170 0.002 0.000 0.291 163 I C -0.747 175.390 176.117 0.034 0.000 1.014 163 I CA -0.930 60.309 61.300 -0.103 0.000 1.093 163 I CB 1.923 39.795 38.000 -0.213 0.000 1.267 163 I HN 0.581 nan 8.210 nan 0.000 0.431 164 D N 6.781 127.171 120.400 -0.017 0.000 2.358 164 D HA 0.011 4.652 4.640 0.002 0.000 0.258 164 D C 0.904 177.201 176.300 -0.004 0.000 1.223 164 D CA -0.248 53.667 54.000 -0.141 0.000 0.886 164 D CB 0.671 41.357 40.800 -0.191 0.000 1.120 164 D HN 0.541 nan 8.370 nan 0.000 0.482 165 W N 4.022 125.399 121.300 0.128 0.000 2.800 165 W HA 0.057 4.719 4.660 0.004 0.000 0.249 165 W C 1.122 177.619 176.519 -0.037 0.000 1.294 165 W CA -0.551 56.849 57.345 0.093 0.000 1.402 165 W CB -0.388 29.125 29.460 0.089 0.000 1.126 165 W HN 0.326 nan 8.180 nan 0.000 0.652 166 R N 1.283 121.635 120.500 -0.247 0.000 2.091 166 R HA -0.127 4.214 4.340 0.002 0.000 0.238 166 R C -0.305 175.740 176.300 -0.423 0.000 1.136 166 R CA 2.099 57.906 56.100 -0.488 0.000 0.959 166 R CB -1.716 28.148 30.300 -0.727 0.000 0.856 166 R HN 0.117 nan 8.270 nan 0.000 0.437 167 P HA -0.139 nan 4.420 nan 0.000 0.215 167 P C 1.358 178.691 177.300 0.054 0.000 1.153 167 P CA 1.095 64.182 63.100 -0.021 0.000 0.853 167 P CB 0.055 31.765 31.700 0.016 0.000 0.788 168 V N -0.538 119.434 119.914 0.097 0.000 2.295 168 V HA -0.185 3.936 4.120 0.002 0.000 0.246 168 V C 2.430 178.623 176.094 0.165 0.000 1.049 168 V CA 1.761 64.138 62.300 0.128 0.000 1.024 168 V CB -1.101 30.800 31.823 0.131 0.000 0.648 168 V HN -0.042 nan 8.190 nan 0.000 0.447 169 V N -0.444 119.609 119.914 0.231 0.000 2.427 169 V HA -0.248 3.873 4.120 0.002 0.000 0.248 169 V C 2.174 178.399 176.094 0.219 0.000 1.051 169 V CA 2.039 64.514 62.300 0.292 0.000 1.048 169 V CB -0.935 31.181 31.823 0.488 0.000 0.666 169 V HN 0.678 nan 8.190 nan 0.000 0.456 170 H N -0.546 118.583 119.070 0.098 0.000 2.428 170 H HA -0.145 4.412 4.556 0.001 0.000 0.296 170 H C 2.385 177.683 175.328 -0.051 0.000 1.062 170 H CA 1.154 57.198 56.048 -0.007 0.000 1.350 170 H CB 0.324 30.099 29.762 0.022 0.000 1.403 170 H HN 0.389 nan 8.280 nan 0.000 0.533 171 E N 1.275 121.554 120.200 0.132 0.000 2.110 171 E HA -0.151 4.200 4.350 0.002 0.000 0.193 171 E C 2.095 178.777 176.600 0.136 0.000 0.988 171 E CA 1.036 57.496 56.400 0.100 0.000 0.804 171 E CB -0.059 29.707 29.700 0.109 0.000 0.745 171 E HN 0.404 nan 8.360 nan 0.000 0.458 172 M N -0.348 119.324 119.600 0.120 0.000 2.067 172 M HA -0.107 4.374 4.480 0.002 0.000 0.260 172 M C 2.386 178.729 176.300 0.072 0.000 1.069 172 M CA 1.686 57.069 55.300 0.137 0.000 1.117 172 M CB -0.205 32.512 32.600 0.194 0.000 1.334 172 M HN -0.006 nan 8.290 nan 0.000 0.407 173 R N 0.131 120.551 120.500 -0.133 0.000 2.152 173 R HA -0.143 4.198 4.340 0.002 0.000 0.232 173 R C 2.081 178.281 176.300 -0.167 0.000 1.117 173 R CA 0.962 56.900 56.100 -0.269 0.000 0.981 173 R CB -0.569 29.470 30.300 -0.434 0.000 0.870 173 R HN 0.252 nan 8.270 nan 0.000 0.451 174 L N 0.017 121.111 121.223 -0.215 0.000 2.191 174 L HA -0.038 4.303 4.340 0.002 0.000 0.212 174 L C -0.048 176.474 176.870 -0.580 0.000 1.103 174 L CA 1.575 56.109 54.840 -0.508 0.000 0.769 174 L CB 0.040 41.706 42.059 -0.655 0.000 0.908 174 L HN -0.112 nan 8.230 nan 0.000 0.438 175 F N 0.658 120.508 119.950 -0.167 0.000 2.361 175 F HA 0.401 4.929 4.527 0.001 0.000 0.364 175 F C 0.466 176.244 175.800 -0.037 0.000 1.117 175 F CA -0.962 56.976 58.000 -0.103 0.000 1.071 175 F CB 0.665 39.618 39.000 -0.077 0.000 1.188 175 F HN -0.313 nan 8.300 nan 0.000 0.464 176 K N 1.909 122.358 120.400 0.082 0.000 2.218 176 K HA 0.320 4.641 4.320 0.002 0.000 0.276 176 K C 0.203 176.844 176.600 0.069 0.000 1.022 176 K CA -0.359 55.972 56.287 0.073 0.000 0.946 176 K CB 0.854 33.365 32.500 0.019 0.000 1.000 176 K HN 0.599 nan 8.250 nan 0.000 0.468 177 S N 2.341 118.068 115.700 0.045 0.000 2.624 177 S HA 0.271 4.742 4.470 0.002 0.000 0.263 177 S C -1.652 172.935 174.600 -0.022 0.000 1.287 177 S CA -1.033 57.171 58.200 0.007 0.000 0.990 177 S CB 0.823 64.009 63.200 -0.023 0.000 0.950 177 S HN 0.338 nan 8.310 nan 0.000 0.561 178 P HA -0.106 nan 4.420 nan 0.000 0.216 178 P C 1.264 178.531 177.300 -0.055 0.000 1.153 178 P CA 1.363 64.443 63.100 -0.033 0.000 0.858 178 P CB -0.015 31.669 31.700 -0.026 0.000 0.789 179 E N -0.235 119.922 120.200 -0.072 0.000 2.085 179 E HA -0.220 4.131 4.350 0.002 0.000 0.194 179 E C 1.987 178.503 176.600 -0.139 0.000 0.994 179 E CA 1.140 57.484 56.400 -0.094 0.000 0.801 179 E CB -0.333 29.297 29.700 -0.118 0.000 0.743 179 E HN 0.449 nan 8.360 nan 0.000 0.453 180 E N 0.404 120.503 120.200 -0.167 0.000 2.072 180 E HA -0.156 4.195 4.350 0.002 0.000 0.191 180 E C 2.166 178.592 176.600 -0.291 0.000 0.985 180 E CA 0.713 56.920 56.400 -0.322 0.000 0.801 180 E CB -0.064 29.525 29.700 -0.186 0.000 0.750 180 E HN 0.280 nan 8.360 nan 0.000 0.452 181 I N 1.138 121.624 120.570 -0.141 0.000 2.286 181 I HA -0.253 3.918 4.170 0.002 0.000 0.248 181 I C 2.515 178.586 176.117 -0.077 0.000 1.115 181 I CA 0.866 62.112 61.300 -0.089 0.000 1.392 181 I CB -0.247 37.727 38.000 -0.043 0.000 1.065 181 I HN 0.074 nan 8.210 nan 0.000 0.418 182 A N 0.319 123.096 122.820 -0.071 0.000 1.930 182 A HA -0.120 4.201 4.320 0.002 0.000 0.217 182 A C 2.416 179.988 177.584 -0.019 0.000 1.175 182 A CA 1.488 53.503 52.037 -0.037 0.000 0.627 182 A CB -0.801 18.185 19.000 -0.023 0.000 0.815 182 A HN 0.236 nan 8.150 nan 0.000 0.443 183 V N -0.062 119.817 119.914 -0.059 0.000 2.307 183 V HA -0.231 3.890 4.120 0.002 0.000 0.245 183 V C 2.523 178.642 176.094 0.040 0.000 1.045 183 V CA 1.876 64.192 62.300 0.027 0.000 1.024 183 V CB -0.748 30.994 31.823 -0.134 0.000 0.651 183 V HN 0.559 nan 8.190 nan 0.000 0.449 184 L N -0.468 120.701 121.223 -0.089 0.000 2.131 184 L HA -0.165 4.176 4.340 0.002 0.000 0.210 184 L C 2.715 179.585 176.870 0.001 0.000 1.092 184 L CA 1.531 56.365 54.840 -0.011 0.000 0.759 184 L CB -0.516 41.526 42.059 -0.030 0.000 0.903 184 L HN 0.246 nan 8.230 nan 0.000 0.435 185 R N 0.006 120.493 120.500 -0.021 0.000 2.081 185 R HA -0.225 4.116 4.340 0.002 0.000 0.235 185 R C 2.464 178.732 176.300 -0.055 0.000 1.131 185 R CA 1.526 57.610 56.100 -0.027 0.000 0.960 185 R CB -0.067 30.218 30.300 -0.025 0.000 0.856 185 R HN 0.075 nan 8.270 nan 0.000 0.436 186 R N 0.457 120.912 120.500 -0.074 0.000 2.075 186 R HA 0.014 4.355 4.340 0.002 0.000 0.232 186 R C 1.904 178.036 176.300 -0.280 0.000 1.126 186 R CA 1.796 57.772 56.100 -0.207 0.000 0.963 186 R CB -0.696 29.434 30.300 -0.283 0.000 0.858 186 R HN 0.313 nan 8.270 nan 0.000 0.435 187 A N -0.426 122.310 122.820 -0.140 0.000 1.902 187 A HA -0.035 4.286 4.320 0.002 0.000 0.217 187 A C 2.363 179.910 177.584 -0.062 0.000 1.181 187 A CA 1.713 53.705 52.037 -0.075 0.000 0.623 187 A CB -1.367 17.693 19.000 0.101 0.000 0.818 187 A HN 0.513 nan 8.150 nan 0.000 0.443 188 G N -0.725 108.059 108.800 -0.028 0.000 2.422 188 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 188 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 188 G C 1.492 176.380 174.900 -0.020 0.000 1.146 188 G CA 1.097 46.195 45.100 -0.003 0.000 0.769 188 G HN 0.667 nan 8.290 nan 0.000 0.547 189 E N -0.018 120.140 120.200 -0.070 0.000 2.047 189 E HA -0.057 4.294 4.350 0.002 0.000 0.191 189 E C 2.515 179.040 176.600 -0.124 0.000 0.987 189 E CA 0.549 56.895 56.400 -0.091 0.000 0.799 189 E CB -0.162 29.461 29.700 -0.128 0.000 0.752 189 E HN 0.487 nan 8.360 nan 0.000 0.449 190 I N 0.768 121.218 120.570 -0.199 0.000 2.208 190 I HA -0.275 3.896 4.170 0.002 0.000 0.245 190 I C 2.414 178.573 176.117 0.070 0.000 1.097 190 I CA 1.456 62.633 61.300 -0.204 0.000 1.363 190 I CB -0.353 37.515 38.000 -0.219 0.000 1.051 190 I HN 0.180 nan 8.210 nan 0.000 0.413 191 T N 0.679 115.287 114.554 0.090 0.000 2.746 191 T HA -0.129 4.222 4.350 0.002 0.000 0.267 191 T C 2.064 176.985 174.700 0.368 0.000 1.039 191 T CA 1.353 63.636 62.100 0.305 0.000 1.142 191 T CB -0.322 68.658 68.868 0.187 0.000 0.866 191 T HN 0.476 nan 8.240 nan 0.000 0.444 192 A N 1.532 124.461 122.820 0.182 0.000 1.902 192 A HA -0.069 4.252 4.320 0.002 0.000 0.217 192 A C 2.349 180.034 177.584 0.168 0.000 1.181 192 A CA 1.557 53.685 52.037 0.151 0.000 0.623 192 A CB -0.727 18.310 19.000 0.062 0.000 0.818 192 A HN 0.450 nan 8.150 nan 0.000 0.443 193 M N -0.596 119.074 119.600 0.118 0.000 2.149 193 M HA -0.186 4.295 4.480 0.002 0.000 0.261 193 M C 2.511 178.905 176.300 0.157 0.000 1.064 193 M CA 1.454 56.820 55.300 0.110 0.000 1.102 193 M CB -0.424 32.211 32.600 0.058 0.000 1.369 193 M HN 0.509 nan 8.290 nan 0.000 0.408 194 A N -0.544 122.408 122.820 0.220 0.000 1.902 194 A HA -0.183 4.138 4.320 0.002 0.000 0.217 194 A C 1.867 179.485 177.584 0.058 0.000 1.181 194 A CA 1.423 53.539 52.037 0.132 0.000 0.623 194 A CB -1.071 18.012 19.000 0.139 0.000 0.818 194 A HN 0.497 nan 8.150 nan 0.000 0.443 195 H N -0.768 118.374 119.070 0.120 0.000 2.389 195 H HA -0.076 4.481 4.556 0.002 0.000 0.299 195 H C 2.293 177.631 175.328 0.017 0.000 1.081 195 H CA 1.787 57.896 56.048 0.102 0.000 1.345 195 H CB -0.233 29.617 29.762 0.147 0.000 1.393 195 H HN 0.461 nan 8.280 nan 0.000 0.520 196 T N 0.723 115.354 114.554 0.128 0.000 2.684 196 T HA -0.175 4.176 4.350 0.002 0.000 0.267 196 T C 2.099 176.785 174.700 -0.022 0.000 1.036 196 T CA 1.387 63.503 62.100 0.026 0.000 1.148 196 T CB -0.094 68.799 68.868 0.041 0.000 0.863 196 T HN 0.352 nan 8.240 nan 0.000 0.436 197 R N 0.893 121.399 120.500 0.010 0.000 2.083 197 R HA -0.090 4.251 4.340 0.002 0.000 0.237 197 R C 2.587 178.864 176.300 -0.040 0.000 1.137 197 R CA 1.552 57.647 56.100 -0.008 0.000 0.951 197 R CB -0.505 29.806 30.300 0.018 0.000 0.851 197 R HN 0.372 nan 8.270 nan 0.000 0.434 198 A N 0.883 123.678 122.820 -0.043 0.000 1.883 198 A HA -0.203 4.118 4.320 0.002 0.000 0.217 198 A C 2.258 179.801 177.584 -0.068 0.000 1.186 198 A CA 1.793 53.819 52.037 -0.018 0.000 0.624 198 A CB -0.507 18.504 19.000 0.019 0.000 0.822 198 A HN 0.399 nan 8.150 nan 0.000 0.444 199 M N -0.984 118.438 119.600 -0.298 0.000 2.117 199 M HA -0.193 4.288 4.480 0.002 0.000 0.262 199 M C 2.041 178.172 176.300 -0.281 0.000 1.065 199 M CA 1.827 56.740 55.300 -0.645 0.000 1.114 199 M CB -0.444 31.703 32.600 -0.755 0.000 1.361 199 M HN 0.502 nan 8.290 nan 0.000 0.408 200 E N -0.239 119.865 120.200 -0.160 0.000 2.152 200 E HA -0.128 4.223 4.350 0.002 0.000 0.192 200 E C 1.954 178.519 176.600 -0.059 0.000 0.983 200 E CA 0.676 57.021 56.400 -0.092 0.000 0.818 200 E CB 0.149 29.812 29.700 -0.062 0.000 0.758 200 E HN 0.305 nan 8.360 nan 0.000 0.467 201 K N 0.380 120.752 120.400 -0.046 0.000 2.243 201 K HA 0.028 4.349 4.320 0.002 0.000 0.201 201 K C 0.906 177.500 176.600 -0.010 0.000 1.051 201 K CA 0.033 56.302 56.287 -0.029 0.000 0.970 201 K CB -0.499 31.984 32.500 -0.028 0.000 0.755 201 K HN 0.116 nan 8.250 nan 0.000 0.465 202 C N 3.722 123.037 119.300 0.026 0.000 2.523 202 C HA 0.041 4.502 4.460 0.002 0.000 0.406 202 C C 0.125 175.135 174.990 0.033 0.000 1.449 202 C CA -0.040 59.025 59.018 0.078 0.000 1.588 202 C CB -0.898 26.988 27.740 0.244 0.000 2.514 202 C HN 0.221 nan 8.230 nan 0.000 0.606 203 R N 5.462 125.967 120.500 0.007 0.000 2.725 203 R HA 0.477 4.818 4.340 0.002 0.000 0.277 203 R C -2.798 173.484 176.300 -0.030 0.000 0.987 203 R CA -2.166 53.925 56.100 -0.016 0.000 0.901 203 R CB 1.184 31.464 30.300 -0.033 0.000 1.207 203 R HN 0.432 nan 8.270 nan 0.000 0.463 204 P HA 0.070 nan 4.420 nan 0.000 0.265 204 P C 0.790 178.047 177.300 -0.072 0.000 1.193 204 P CA 0.930 63.992 63.100 -0.063 0.000 0.765 204 P CB 0.501 32.167 31.700 -0.057 0.000 0.823 205 G N 1.437 110.173 108.800 -0.106 0.000 2.254 205 G HA2 -0.240 3.721 3.960 0.002 0.000 0.225 205 G HA3 -0.240 3.721 3.960 0.002 0.000 0.225 205 G C 0.260 175.096 174.900 -0.108 0.000 1.003 205 G CA -0.231 44.801 45.100 -0.114 0.000 0.622 205 G HN 0.455 nan 8.290 nan 0.000 0.507 206 M N 0.570 120.130 119.600 -0.066 0.000 2.232 206 M HA 0.516 4.997 4.480 0.002 0.000 0.321 206 M C 0.346 176.623 176.300 -0.038 0.000 1.101 206 M CA 0.044 55.377 55.300 0.055 0.000 1.181 206 M CB 0.276 32.903 32.600 0.045 0.000 1.432 206 M HN 0.075 nan 8.290 nan 0.000 0.457 207 F N 0.657 120.608 119.950 0.001 0.000 2.382 207 F HA 0.122 4.650 4.527 0.002 0.000 0.331 207 F C 1.521 177.106 175.800 -0.359 0.000 1.121 207 F CA -0.124 57.636 58.000 -0.399 0.000 1.183 207 F CB 0.494 38.815 39.000 -1.131 0.000 1.207 207 F HN 0.650 nan 8.300 nan 0.000 0.555 208 E N 0.667 120.830 120.200 -0.062 0.000 2.097 208 E HA -0.304 4.047 4.350 0.002 0.000 0.196 208 E C 1.749 178.359 176.600 0.016 0.000 1.000 208 E CA 2.249 58.663 56.400 0.023 0.000 0.804 208 E CB -0.379 29.411 29.700 0.151 0.000 0.740 208 E HN 0.778 nan 8.360 nan 0.000 0.454 209 Y N -1.003 119.323 120.300 0.044 0.000 2.403 209 Y HA -0.102 4.449 4.550 0.002 0.000 0.291 209 Y C 1.634 177.487 175.900 -0.079 0.000 1.143 209 Y CA 1.302 59.366 58.100 -0.060 0.000 1.257 209 Y CB -1.029 37.359 38.460 -0.120 0.000 0.984 209 Y HN 0.124 nan 8.280 nan 0.000 0.550 210 H N 0.404 119.445 119.070 -0.048 0.000 2.353 210 H HA -0.088 4.470 4.556 0.002 0.000 0.300 210 H C 1.983 177.306 175.328 -0.009 0.000 1.090 210 H CA 1.870 57.924 56.048 0.011 0.000 1.327 210 H CB -0.090 29.637 29.762 -0.058 0.000 1.383 210 H HN 0.337 nan 8.280 nan 0.000 0.508 211 L N 0.290 121.571 121.223 0.095 0.000 2.156 211 L HA -0.137 4.204 4.340 0.002 0.000 0.208 211 L C 2.539 179.368 176.870 -0.069 0.000 1.095 211 L CA 1.153 56.012 54.840 0.031 0.000 0.770 211 L CB -0.365 41.733 42.059 0.064 0.000 0.914 211 L HN 0.428 nan 8.230 nan 0.000 0.439 212 E N 0.783 120.926 120.200 -0.096 0.000 2.085 212 E HA -0.210 4.141 4.350 0.002 0.000 0.194 212 E C 2.156 178.489 176.600 -0.445 0.000 0.994 212 E CA 1.396 57.608 56.400 -0.312 0.000 0.801 212 E CB -0.149 29.420 29.700 -0.218 0.000 0.743 212 E HN 0.439 nan 8.360 nan 0.000 0.453 213 G N 0.981 109.688 108.800 -0.154 0.000 2.418 213 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 213 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 213 G C 1.444 176.320 174.900 -0.041 0.000 1.158 213 G CA 0.757 45.825 45.100 -0.053 0.000 0.771 213 G HN 0.218 nan 8.290 nan 0.000 0.545 214 E N 0.557 120.726 120.200 -0.052 0.000 2.051 214 E HA -0.091 4.260 4.350 0.002 0.000 0.192 214 E C 2.601 179.145 176.600 -0.093 0.000 0.991 214 E CA 0.610 56.981 56.400 -0.049 0.000 0.799 214 E CB -0.293 29.379 29.700 -0.046 0.000 0.748 214 E HN 0.523 nan 8.360 nan 0.000 0.449 215 I N 0.523 120.953 120.570 -0.233 0.000 2.179 215 I HA -0.283 3.888 4.170 0.002 0.000 0.242 215 I C 2.350 178.097 176.117 -0.617 0.000 1.088 215 I CA 1.329 62.358 61.300 -0.450 0.000 1.357 215 I CB -0.386 37.297 38.000 -0.527 0.000 1.051 215 I HN 0.198 nan 8.210 nan 0.000 0.409 216 H N -1.403 117.402 119.070 -0.443 0.000 2.389 216 H HA -0.194 4.363 4.556 0.002 0.000 0.299 216 H C 2.239 177.513 175.328 -0.089 0.000 1.081 216 H CA 1.055 56.930 56.048 -0.289 0.000 1.345 216 H CB -0.055 29.665 29.762 -0.069 0.000 1.393 216 H HN 0.385 nan 8.280 nan 0.000 0.520 217 H N 1.141 120.213 119.070 0.003 0.000 2.353 217 H HA -0.133 4.425 4.556 0.002 0.000 0.300 217 H C 2.108 177.449 175.328 0.022 0.000 1.090 217 H CA 1.697 57.755 56.048 0.017 0.000 1.327 217 H CB 0.324 30.087 29.762 0.001 0.000 1.383 217 H HN 0.337 nan 8.280 nan 0.000 0.508 218 E N 0.213 120.482 120.200 0.115 0.000 2.047 218 E HA -0.133 4.219 4.350 0.002 0.000 0.191 218 E C 2.189 178.967 176.600 0.297 0.000 0.987 218 E CA 1.079 57.576 56.400 0.161 0.000 0.799 218 E CB -0.429 29.363 29.700 0.154 0.000 0.752 218 E HN 0.269 nan 8.360 nan 0.000 0.449 219 F N 1.514 121.549 119.950 0.142 0.000 2.065 219 F HA -0.230 4.298 4.527 0.001 0.000 0.298 219 F C 2.383 178.214 175.800 0.053 0.000 1.112 219 F CA 1.555 59.625 58.000 0.115 0.000 1.212 219 F CB -1.584 37.461 39.000 0.075 0.000 0.975 219 F HN 0.275 nan 8.300 nan 0.000 0.476 220 N N 1.229 120.025 118.700 0.161 0.000 2.166 220 N HA -0.224 4.517 4.740 0.002 0.000 0.186 220 N C 2.012 177.476 175.510 -0.078 0.000 1.019 220 N CA 1.496 54.541 53.050 -0.010 0.000 0.856 220 N CB -0.106 38.321 38.487 -0.100 0.000 0.993 220 N HN 0.454 nan 8.380 nan 0.000 0.426 221 R N -0.741 119.658 120.500 -0.168 0.000 2.235 221 R HA -0.019 4.322 4.340 0.002 0.000 0.213 221 R C 0.861 176.997 176.300 -0.274 0.000 1.059 221 R CA 1.041 56.985 56.100 -0.259 0.000 0.997 221 R CB -0.523 29.574 30.300 -0.339 0.000 0.884 221 R HN 0.358 nan 8.270 nan 0.000 0.462 222 H N -0.059 119.028 119.070 0.029 0.000 2.526 222 H HA 0.196 4.753 4.556 0.002 0.000 0.274 222 H C 0.870 176.245 175.328 0.078 0.000 0.999 222 H CA 0.711 56.779 56.048 0.035 0.000 1.157 222 H CB 1.045 30.811 29.762 0.006 0.000 1.407 222 H HN 0.613 nan 8.280 nan 0.000 0.568 223 G N 0.790 109.672 108.800 0.138 0.000 2.157 223 G HA2 -0.249 3.712 3.960 0.002 0.000 0.248 223 G HA3 -0.249 3.712 3.960 0.002 0.000 0.248 223 G C 0.462 175.466 174.900 0.173 0.000 0.979 223 G CA 0.126 45.312 45.100 0.143 0.000 0.650 223 G HN 0.612 nan 8.290 nan 0.000 0.529 224 A N 0.309 123.238 122.820 0.182 0.000 2.621 224 A HA 0.723 5.044 4.320 0.002 0.000 0.329 224 A C 1.304 178.887 177.584 -0.003 0.000 1.458 224 A CA 0.253 52.368 52.037 0.129 0.000 1.052 224 A CB 0.056 19.130 19.000 0.124 0.000 1.142 224 A HN 0.414 nan 8.150 nan 0.000 0.523 225 R N 0.609 120.996 120.500 -0.188 0.000 2.115 225 R HA -0.038 4.303 4.340 0.002 0.000 0.230 225 R C -0.564 175.411 176.300 -0.542 0.000 1.111 225 R CA 1.252 57.069 56.100 -0.472 0.000 0.976 225 R CB -0.051 29.728 30.300 -0.869 0.000 0.870 225 R HN 0.723 nan 8.270 nan 0.000 0.445 226 Y N -0.312 119.983 120.300 -0.007 0.000 2.446 226 Y HA 0.379 4.931 4.550 0.004 0.000 0.345 226 Y C -2.217 173.632 175.900 -0.085 0.000 0.984 226 Y CA -4.025 54.040 58.100 -0.058 0.000 1.058 226 Y CB 0.806 39.217 38.460 -0.080 0.000 1.220 226 Y HN -0.168 nan 8.280 nan 0.000 0.455 227 P HA 0.065 nan 4.420 nan 0.000 0.272 227 P C 0.451 177.694 177.300 -0.094 0.000 1.230 227 P CA -0.058 63.010 63.100 -0.053 0.000 0.788 227 P CB 0.817 32.483 31.700 -0.056 0.000 0.949 228 S N 0.350 115.953 115.700 -0.161 0.000 2.527 228 S HA 0.047 4.518 4.470 0.002 0.000 0.222 228 S C 0.228 174.891 174.600 0.105 0.000 0.985 228 S CA 0.482 58.671 58.200 -0.019 0.000 0.921 228 S CB -0.971 62.280 63.200 0.085 0.000 0.772 228 S HN 0.597 nan 8.310 nan 0.000 0.529 229 Y N -1.605 118.696 120.300 0.002 0.000 2.713 229 Y HA 0.577 5.127 4.550 0.001 0.000 0.335 229 Y C -1.310 174.624 175.900 0.057 0.000 1.222 229 Y CA -1.863 56.228 58.100 -0.015 0.000 1.061 229 Y CB -0.158 38.276 38.460 -0.042 0.000 1.314 229 Y HN -0.251 nan 8.280 nan 0.000 0.453 230 N N 1.408 120.223 118.700 0.191 0.000 2.468 230 N HA 0.127 4.868 4.740 0.002 0.000 0.265 230 N C -0.583 175.064 175.510 0.229 0.000 1.199 230 N CA 0.182 53.320 53.050 0.146 0.000 0.928 230 N CB 1.030 39.578 38.487 0.102 0.000 1.059 230 N HN 0.688 nan 8.380 nan 0.000 0.467 231 T N 2.876 117.546 114.554 0.193 0.000 2.888 231 T HA 0.221 4.572 4.350 0.002 0.000 0.301 231 T C 0.908 175.729 174.700 0.202 0.000 1.001 231 T CA 0.062 62.290 62.100 0.213 0.000 1.147 231 T CB 0.241 69.242 68.868 0.222 0.000 0.931 231 T HN 0.239 nan 8.240 nan 0.000 0.541 232 I N 3.401 124.126 120.570 0.258 0.000 2.339 232 I HA 0.356 4.527 4.170 0.002 0.000 0.290 232 I C -0.412 175.845 176.117 0.233 0.000 0.994 232 I CA -0.698 60.751 61.300 0.248 0.000 1.191 232 I CB 1.574 39.747 38.000 0.288 0.000 1.343 232 I HN 0.280 nan 8.210 nan 0.000 0.458 233 V N 5.803 125.864 119.914 0.245 0.000 2.380 233 V HA 0.415 4.536 4.120 0.002 0.000 0.268 233 V C 0.409 176.678 176.094 0.292 0.000 1.008 233 V CA -0.534 61.890 62.300 0.208 0.000 0.823 233 V CB 1.188 33.093 31.823 0.136 0.000 1.053 233 V HN 0.885 nan 8.190 nan 0.000 0.446 234 G N 2.443 111.361 108.800 0.197 0.000 2.547 234 G HA2 0.527 4.488 3.960 0.002 0.000 0.327 234 G HA3 0.527 4.488 3.960 0.002 0.000 0.327 234 G C 0.107 174.952 174.900 -0.092 0.000 1.118 234 G CA -0.187 44.911 45.100 -0.003 0.000 1.022 234 G HN 0.696 nan 8.290 nan 0.000 0.464 235 S N 2.160 117.782 115.700 -0.130 0.000 2.578 235 S HA 0.818 5.289 4.470 0.002 0.000 0.283 235 S C 1.159 175.676 174.600 -0.139 0.000 1.195 235 S CA 0.321 58.441 58.200 -0.133 0.000 1.050 235 S CB 1.635 64.762 63.200 -0.122 0.000 1.012 235 S HN 2.122 nan 8.310 nan 0.000 0.511 236 G N 2.676 111.412 108.800 -0.107 0.000 2.622 236 G HA2 -0.338 3.623 3.960 0.002 0.000 0.307 236 G HA3 -0.338 3.623 3.960 0.002 0.000 0.307 236 G C 0.518 175.376 174.900 -0.069 0.000 1.226 236 G CA 0.544 45.596 45.100 -0.079 0.000 0.997 236 G HN 0.837 nan 8.290 nan 0.000 0.551 237 E N 1.349 121.505 120.200 -0.073 0.000 2.347 237 E HA -0.039 4.312 4.350 0.002 0.000 0.196 237 E C 2.174 178.702 176.600 -0.119 0.000 1.008 237 E CA 0.611 56.976 56.400 -0.058 0.000 0.852 237 E CB -0.124 29.553 29.700 -0.039 0.000 0.783 237 E HN 0.407 nan 8.360 nan 0.000 0.505 238 N N 0.645 119.199 118.700 -0.244 0.000 2.381 238 N HA -0.093 4.648 4.740 0.002 0.000 0.182 238 N C 1.807 177.138 175.510 -0.299 0.000 1.025 238 N CA 1.006 53.758 53.050 -0.497 0.000 0.888 238 N CB -0.409 37.441 38.487 -1.061 0.000 0.965 238 N HN 0.231 nan 8.380 nan 0.000 0.438 239 G N 0.029 108.754 108.800 -0.125 0.000 2.470 239 G HA2 -0.204 3.757 3.960 0.002 0.000 0.220 239 G HA3 -0.204 3.757 3.960 0.002 0.000 0.220 239 G C 1.487 176.462 174.900 0.125 0.000 1.121 239 G CA 0.615 45.731 45.100 0.026 0.000 0.766 239 G HN 0.373 nan 8.290 nan 0.000 0.553 240 C N 0.325 119.675 119.300 0.084 0.000 2.562 240 C HA 0.368 4.829 4.460 0.002 0.000 0.266 240 C C 1.051 176.018 174.990 -0.038 0.000 1.382 240 C CA -0.869 58.216 59.018 0.111 0.000 1.742 240 C CB -1.069 26.740 27.740 0.116 0.000 1.812 240 C HN 0.279 nan 8.230 nan 0.000 0.559 241 I N 1.397 121.939 120.570 -0.047 0.000 2.297 241 I HA 0.110 4.281 4.170 0.002 0.000 0.291 241 I C 1.102 177.179 176.117 -0.066 0.000 1.033 241 I CA -0.105 61.173 61.300 -0.036 0.000 1.253 241 I CB 0.812 38.845 38.000 0.056 0.000 1.396 241 I HN 0.204 nan 8.210 nan 0.000 0.476 242 L N 4.828 125.927 121.223 -0.208 0.000 2.046 242 L HA -0.165 4.176 4.340 0.002 0.000 0.208 242 L C 0.809 177.476 176.870 -0.338 0.000 1.077 242 L CA 1.520 56.132 54.840 -0.380 0.000 0.747 242 L CB -0.475 41.250 42.059 -0.558 0.000 0.896 242 L HN 0.676 nan 8.230 nan 0.000 0.432 243 H N -2.162 116.919 119.070 0.018 0.000 2.452 243 H HA 0.130 4.687 4.556 0.003 0.000 0.240 243 H C -0.873 174.517 175.328 0.104 0.000 1.498 243 H CA -0.541 55.538 56.048 0.052 0.000 1.142 243 H CB -0.060 29.712 29.762 0.016 0.000 1.599 243 H HN 0.080 nan 8.280 nan 0.000 0.527 244 Y N 2.134 122.490 120.300 0.093 0.000 2.486 244 Y HA 0.075 4.626 4.550 0.002 0.000 0.348 244 Y C 0.926 176.893 175.900 0.111 0.000 1.000 244 Y CA -0.202 57.950 58.100 0.086 0.000 1.253 244 Y CB 0.587 39.083 38.460 0.060 0.000 1.140 244 Y HN 0.362 nan 8.280 nan 0.000 0.526 245 T N -0.216 114.152 114.554 -0.311 0.000 3.043 245 T HA 0.171 4.523 4.350 0.002 0.000 0.272 245 T C 0.956 175.429 174.700 -0.377 0.000 0.990 245 T CA 0.003 61.960 62.100 -0.238 0.000 0.897 245 T CB 0.106 68.948 68.868 -0.043 0.000 1.111 245 T HN 0.505 nan 8.240 nan 0.000 0.529 246 E N 2.431 122.197 120.200 -0.722 0.000 2.110 246 E HA 0.008 4.359 4.350 0.002 0.000 0.193 246 E C 0.493 176.943 176.600 -0.251 0.000 0.988 246 E CA 0.615 56.757 56.400 -0.430 0.000 0.804 246 E CB -0.309 29.190 29.700 -0.335 0.000 0.745 246 E HN 0.448 nan 8.360 nan 0.000 0.458 247 N N 1.610 120.095 118.700 -0.358 0.000 2.716 247 N HA -0.216 4.526 4.740 0.002 0.000 0.250 247 N C -0.599 175.088 175.510 0.295 0.000 1.033 247 N CA 1.430 54.563 53.050 0.138 0.000 0.727 247 N CB -1.644 36.910 38.487 0.113 0.000 0.950 247 N HN 0.619 nan 8.380 nan 0.000 0.541 251 M N 4.017 123.436 119.600 -0.301 0.000 2.146 251 M HA 0.347 4.828 4.480 0.002 0.000 0.352 251 M C 0.061 176.267 176.300 -0.155 0.000 1.343 251 M CA -0.199 54.994 55.300 -0.178 0.000 1.115 251 M CB 0.559 33.081 32.600 -0.129 0.000 1.657 251 M HN 0.153 nan 8.290 nan 0.000 0.471 252 R N 1.753 122.176 120.500 -0.128 0.000 2.428 252 R HA 0.211 4.552 4.340 0.002 0.000 0.294 252 R C -0.448 175.801 176.300 -0.086 0.000 1.000 252 R CA -0.631 55.407 56.100 -0.104 0.000 0.960 252 R CB 0.731 30.977 30.300 -0.090 0.000 1.076 252 R HN 0.620 nan 8.270 nan 0.000 0.475 253 D N 0.723 121.079 120.400 -0.073 0.000 2.487 253 D HA 0.043 4.684 4.640 0.002 0.000 0.243 253 D C 0.952 177.217 176.300 -0.058 0.000 1.154 253 D CA 1.642 55.606 54.000 -0.061 0.000 0.876 253 D CB 0.623 41.393 40.800 -0.050 0.000 1.161 253 D HN 0.758 nan 8.370 nan 0.000 0.478 254 G N 3.643 112.406 108.800 -0.062 0.000 2.213 254 G HA2 -0.199 3.762 3.960 0.002 0.000 0.226 254 G HA3 -0.199 3.762 3.960 0.002 0.000 0.226 254 G C 0.071 174.934 174.900 -0.062 0.000 0.992 254 G CA -0.019 45.048 45.100 -0.055 0.000 0.632 254 G HN 0.573 nan 8.290 nan 0.000 0.511 255 D N 0.340 120.692 120.400 -0.079 0.000 2.277 255 D HA 0.662 5.303 4.640 0.002 0.000 0.250 255 D C 0.981 177.207 176.300 -0.124 0.000 1.032 255 D CA -0.361 53.588 54.000 -0.086 0.000 0.947 255 D CB 1.231 41.975 40.800 -0.092 0.000 1.159 255 D HN 0.263 nan 8.370 nan 0.000 0.460 256 L N 0.455 121.608 121.223 -0.116 0.000 2.421 256 L HA 0.506 4.847 4.340 0.002 0.000 0.263 256 L C 0.046 176.782 176.870 -0.222 0.000 1.122 256 L CA -0.866 53.871 54.840 -0.172 0.000 0.804 256 L CB 1.254 43.272 42.059 -0.069 0.000 1.150 256 L HN 0.010 nan 8.230 nan 0.000 0.457 257 V N 3.635 123.312 119.914 -0.395 0.000 2.588 257 V HA 0.452 4.573 4.120 0.002 0.000 0.304 257 V C -0.875 174.999 176.094 -0.367 0.000 1.042 257 V CA -0.582 61.483 62.300 -0.391 0.000 0.877 257 V CB 1.961 33.511 31.823 -0.456 0.000 0.996 257 V HN 0.577 nan 8.190 nan 0.000 0.425 258 L N 7.764 128.921 121.223 -0.111 0.000 2.272 258 L HA 0.653 4.994 4.340 0.002 0.000 0.289 258 L C -0.914 176.025 176.870 0.115 0.000 1.032 258 L CA -0.355 54.512 54.840 0.045 0.000 0.810 258 L CB 0.983 43.119 42.059 0.127 0.000 1.205 258 L HN 0.642 nan 8.230 nan 0.000 0.422 259 I N 4.687 125.384 120.570 0.211 0.000 2.382 259 I HA 0.298 4.469 4.170 0.002 0.000 0.286 259 I C -0.998 175.379 176.117 0.433 0.000 1.002 259 I CA -0.488 60.984 61.300 0.287 0.000 1.135 259 I CB 1.625 39.800 38.000 0.291 0.000 1.288 259 I HN 0.512 nan 8.210 nan 0.000 0.448 260 D N 6.501 127.140 120.400 0.399 0.000 2.414 260 D HA 0.702 5.343 4.640 0.002 0.000 0.232 260 D C -1.003 175.646 176.300 0.581 0.000 1.070 260 D CA -0.082 54.215 54.000 0.495 0.000 0.839 260 D CB 1.738 42.771 40.800 0.388 0.000 1.079 260 D HN 0.678 nan 8.370 nan 0.000 0.521 261 A N 2.196 125.420 122.820 0.673 0.000 2.574 261 A HA 0.836 5.157 4.320 0.002 0.000 0.297 261 A C -0.514 177.406 177.584 0.560 0.000 1.062 261 A CA -0.439 51.874 52.037 0.459 0.000 0.686 261 A CB 1.915 21.076 19.000 0.269 0.000 1.285 261 A HN 0.515 nan 8.150 nan 0.000 0.403 262 G N -0.343 108.509 108.800 0.087 0.000 2.746 262 G HA2 0.616 4.577 3.960 0.002 0.000 0.297 262 G HA3 0.616 4.577 3.960 0.002 0.000 0.297 262 G C -0.260 174.360 174.900 -0.467 0.000 1.426 262 G CA 0.132 45.242 45.100 0.017 0.000 0.989 262 G HN 1.945 nan 8.290 nan 0.000 0.520 263 C N 0.234 119.019 119.300 -0.859 0.000 2.422 263 C HA 0.863 5.325 4.460 0.002 0.000 0.364 263 C C 0.181 174.969 174.990 -0.337 0.000 1.251 263 C CA -0.877 57.508 59.018 -1.054 0.000 2.441 263 C CB 1.259 28.275 27.740 -1.207 0.000 2.393 263 C HN 0.813 nan 8.230 nan 0.000 0.606 264 E N 0.490 120.574 120.200 -0.194 0.000 2.129 264 E HA 0.426 4.777 4.350 0.002 0.000 0.268 264 E C -1.947 174.686 176.600 0.055 0.000 0.900 264 E CA -0.361 56.018 56.400 -0.035 0.000 0.755 264 E CB 0.947 30.624 29.700 -0.038 0.000 1.117 264 E HN 0.746 nan 8.360 nan 0.000 0.410 265 Y N 5.193 125.487 120.300 -0.010 0.000 2.326 265 Y HA 0.227 4.779 4.550 0.002 0.000 0.331 265 Y C -0.554 175.435 175.900 0.148 0.000 0.962 265 Y CA -1.009 57.116 58.100 0.042 0.000 1.167 265 Y CB 0.852 39.330 38.460 0.030 0.000 1.148 265 Y HN 0.492 nan 8.280 nan 0.000 0.463 266 K N 4.457 124.668 120.400 -0.316 0.000 3.035 266 K HA -0.239 4.082 4.320 0.002 0.000 0.262 266 K C 0.948 177.609 176.600 0.103 0.000 1.024 266 K CA 1.152 57.398 56.287 -0.069 0.000 0.748 266 K CB -1.941 30.518 32.500 -0.067 0.000 1.247 266 K HN 1.492 nan 8.250 nan 0.000 0.482 267 G N -1.598 107.095 108.800 -0.179 0.000 2.241 267 G HA2 -0.360 3.601 3.960 0.002 0.000 0.244 267 G HA3 -0.360 3.601 3.960 0.002 0.000 0.244 267 G C -0.048 174.665 174.900 -0.312 0.000 0.998 267 G CA 0.418 45.257 45.100 -0.434 0.000 0.621 267 G HN 0.306 nan 8.290 nan 0.000 0.519 268 Y N 1.321 121.631 120.300 0.017 0.000 2.334 268 Y HA 0.658 5.210 4.550 0.003 0.000 0.328 268 Y C 0.722 176.660 175.900 0.063 0.000 1.130 268 Y CA -0.172 57.969 58.100 0.069 0.000 1.163 268 Y CB 1.731 40.261 38.460 0.118 0.000 1.207 268 Y HN 0.440 nan 8.280 nan 0.000 0.471 269 A N 2.043 124.987 122.820 0.208 0.000 2.301 269 A HA 0.653 4.974 4.320 0.002 0.000 0.298 269 A C 0.423 178.111 177.584 0.172 0.000 1.185 269 A CA -0.105 52.026 52.037 0.158 0.000 0.830 269 A CB -0.062 19.034 19.000 0.160 0.000 1.112 269 A HN 0.886 nan 8.150 nan 0.000 0.508 270 G N 0.346 109.216 108.800 0.118 0.000 2.476 270 G HA2 0.503 4.464 3.960 0.002 0.000 0.286 270 G HA3 0.503 4.464 3.960 0.002 0.000 0.286 270 G C -0.980 174.073 174.900 0.254 0.000 1.177 270 G CA -0.103 45.073 45.100 0.127 0.000 0.870 270 G HN 0.655 nan 8.290 nan 0.000 0.528 271 D N 0.380 120.939 120.400 0.265 0.000 2.351 271 D HA 0.224 4.865 4.640 0.002 0.000 0.235 271 D C -0.655 175.794 176.300 0.248 0.000 1.331 271 D CA -0.341 53.882 54.000 0.372 0.000 0.959 271 D CB 0.204 41.183 40.800 0.297 0.000 1.432 271 D HN 0.255 nan 8.370 nan 0.000 0.544 272 I N 1.531 122.259 120.570 0.263 0.000 2.530 272 I HA 0.444 4.615 4.170 0.002 0.000 0.297 272 I C -0.030 176.136 176.117 0.081 0.000 1.011 272 I CA -0.612 60.700 61.300 0.019 0.000 1.107 272 I CB 2.403 40.198 38.000 -0.341 0.000 1.285 272 I HN 0.085 nan 8.210 nan 0.000 0.436 273 T N 5.316 119.913 114.554 0.070 0.000 2.824 273 T HA 0.554 4.905 4.350 0.002 0.000 0.282 273 T C -0.432 174.370 174.700 0.170 0.000 0.993 273 T CA -0.835 61.384 62.100 0.200 0.000 0.967 273 T CB 1.461 70.464 68.868 0.225 0.000 0.960 273 T HN 0.334 nan 8.240 nan 0.000 0.441 274 R N 1.682 122.376 120.500 0.323 0.000 2.686 274 R HA 0.683 5.024 4.340 0.002 0.000 0.283 274 R C -0.872 175.701 176.300 0.455 0.000 0.978 274 R CA -0.706 55.632 56.100 0.396 0.000 0.897 274 R CB 2.110 32.682 30.300 0.453 0.000 1.192 274 R HN 0.611 nan 8.270 nan 0.000 0.457 275 T N 3.596 118.430 114.554 0.466 0.000 2.841 275 T HA 0.741 5.092 4.350 0.002 0.000 0.283 275 T C -0.709 174.256 174.700 0.441 0.000 1.000 275 T CA -0.535 61.769 62.100 0.340 0.000 0.977 275 T CB 0.722 69.781 68.868 0.318 0.000 0.979 275 T HN 0.465 nan 8.240 nan 0.000 0.446 276 F N 0.749 120.743 119.950 0.074 0.000 2.693 276 F HA 0.730 5.258 4.527 0.002 0.000 0.309 276 F C -3.193 172.413 175.800 -0.324 0.000 1.129 276 F CA -2.908 54.983 58.000 -0.181 0.000 0.948 276 F CB 0.626 39.569 39.000 -0.096 0.000 1.315 276 F HN 0.200 nan 8.300 nan 0.000 0.447 277 P HA 0.130 nan 4.420 nan 0.000 0.276 277 P C 0.689 177.932 177.300 -0.096 0.000 1.235 277 P CA -0.157 62.734 63.100 -0.350 0.000 0.772 277 P CB 1.935 33.332 31.700 -0.506 0.000 0.871 278 V N 2.764 122.601 119.914 -0.128 0.000 2.469 278 V HA -0.248 3.873 4.120 0.002 0.000 0.251 278 V C 1.908 177.992 176.094 -0.017 0.000 1.064 278 V CA 2.493 64.762 62.300 -0.052 0.000 1.066 278 V CB -1.325 30.440 31.823 -0.097 0.000 0.667 278 V HN 0.671 nan 8.190 nan 0.000 0.461 279 N N 0.172 118.840 118.700 -0.053 0.000 2.268 279 N HA 0.196 4.937 4.740 0.002 0.000 0.204 279 N C 1.239 176.723 175.510 -0.045 0.000 1.124 279 N CA 0.709 53.733 53.050 -0.044 0.000 0.838 279 N CB 0.351 38.808 38.487 -0.050 0.000 0.994 279 N HN 0.407 nan 8.380 nan 0.000 0.489 280 G N -0.238 108.532 108.800 -0.050 0.000 2.189 280 G HA2 -0.322 3.639 3.960 0.002 0.000 0.267 280 G HA3 -0.322 3.639 3.960 0.002 0.000 0.267 280 G C -0.244 174.613 174.900 -0.072 0.000 0.975 280 G CA 0.483 45.550 45.100 -0.054 0.000 0.644 280 G HN 0.506 nan 8.290 nan 0.000 0.537 281 K N -0.167 120.172 120.400 -0.102 0.000 2.640 281 K HA 0.469 4.791 4.320 0.002 0.000 0.245 281 K C -0.406 176.159 176.600 -0.059 0.000 0.962 281 K CA -0.838 55.423 56.287 -0.044 0.000 0.896 281 K CB 0.861 33.356 32.500 -0.009 0.000 1.147 281 K HN 0.062 nan 8.250 nan 0.000 0.445 282 F N 1.911 121.841 119.950 -0.032 0.000 2.572 282 F HA -0.046 4.482 4.527 0.002 0.000 0.370 282 F C 1.777 177.564 175.800 -0.021 0.000 1.103 282 F CA 0.421 58.399 58.000 -0.037 0.000 1.286 282 F CB 0.453 39.412 39.000 -0.069 0.000 1.105 282 F HN 0.435 nan 8.300 nan 0.000 0.583 283 T N -0.162 114.493 114.554 0.168 0.000 2.788 283 T HA 0.091 4.443 4.350 0.002 0.000 0.287 283 T C 1.017 175.786 174.700 0.115 0.000 1.007 283 T CA -0.643 61.517 62.100 0.100 0.000 1.005 283 T CB 1.143 70.040 68.868 0.049 0.000 1.012 283 T HN 0.765 nan 8.240 nan 0.000 0.530 284 Q N 0.435 120.273 119.800 0.063 0.000 2.061 284 Q HA -0.175 4.167 4.340 0.002 0.000 0.204 284 Q C 2.411 178.459 176.000 0.081 0.000 0.984 284 Q CA 1.844 57.679 55.803 0.053 0.000 0.846 284 Q CB -0.790 27.962 28.738 0.023 0.000 0.902 284 Q HN 0.912 nan 8.270 nan 0.000 0.421 285 A N 0.449 123.306 122.820 0.061 0.000 1.902 285 A HA -0.239 4.082 4.320 0.002 0.000 0.217 285 A C 1.937 179.647 177.584 0.210 0.000 1.181 285 A CA 1.657 53.754 52.037 0.101 0.000 0.623 285 A CB -0.547 18.396 19.000 -0.095 0.000 0.818 285 A HN 0.543 nan 8.150 nan 0.000 0.443 286 Q N -1.240 118.669 119.800 0.183 0.000 2.084 286 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 286 Q C 2.347 178.506 176.000 0.264 0.000 0.978 286 Q CA 1.629 57.586 55.803 0.257 0.000 0.844 286 Q CB -0.168 28.747 28.738 0.296 0.000 0.898 286 Q HN 0.545 nan 8.270 nan 0.000 0.426 287 R N 1.389 121.991 120.500 0.170 0.000 2.081 287 R HA -0.146 4.195 4.340 0.002 0.000 0.235 287 R C 1.574 177.889 176.300 0.026 0.000 1.131 287 R CA 1.745 57.830 56.100 -0.025 0.000 0.960 287 R CB -0.165 30.100 30.300 -0.059 0.000 0.856 287 R HN 0.298 nan 8.270 nan 0.000 0.436 288 E N -0.319 119.927 120.200 0.077 0.000 2.077 288 E HA -0.149 4.202 4.350 0.002 0.000 0.193 288 E C 1.776 178.371 176.600 -0.007 0.000 0.989 288 E CA 1.254 57.685 56.400 0.051 0.000 0.800 288 E CB -0.065 29.717 29.700 0.136 0.000 0.746 288 E HN 0.274 nan 8.360 nan 0.000 0.452 289 I N 0.125 120.710 120.570 0.026 0.000 2.286 289 I HA -0.223 3.948 4.170 0.002 0.000 0.245 289 I C 2.254 178.346 176.117 -0.042 0.000 1.104 289 I CA 1.173 62.442 61.300 -0.052 0.000 1.397 289 I CB -1.084 36.908 38.000 -0.013 0.000 1.072 289 I HN 0.163 nan 8.210 nan 0.000 0.417 290 Y N 2.468 122.726 120.300 -0.069 0.000 2.128 290 Y HA -0.302 4.249 4.550 0.002 0.000 0.284 290 Y C 2.318 178.137 175.900 -0.135 0.000 1.154 290 Y CA 1.963 60.007 58.100 -0.093 0.000 1.149 290 Y CB -0.155 38.204 38.460 -0.168 0.000 0.976 290 Y HN 0.204 nan 8.280 nan 0.000 0.505 291 D N 0.137 120.536 120.400 -0.001 0.000 2.149 291 D HA -0.205 4.436 4.640 0.002 0.000 0.198 291 D C 2.220 178.437 176.300 -0.138 0.000 0.990 291 D CA 1.772 55.738 54.000 -0.057 0.000 0.839 291 D CB -0.320 40.453 40.800 -0.045 0.000 0.948 291 D HN 0.469 nan 8.370 nan 0.000 0.460 292 I N 0.198 120.672 120.570 -0.161 0.000 2.252 292 I HA -0.207 3.964 4.170 0.002 0.000 0.245 292 I C 2.344 178.317 176.117 -0.240 0.000 1.102 292 I CA 0.555 61.741 61.300 -0.189 0.000 1.385 292 I CB -0.115 37.766 38.000 -0.198 0.000 1.064 292 I HN -0.108 nan 8.210 nan 0.000 0.414 293 V N 0.645 120.379 119.914 -0.300 0.000 2.358 293 V HA -0.245 3.876 4.120 0.002 0.000 0.246 293 V C 2.354 178.248 176.094 -0.333 0.000 1.047 293 V CA 1.448 63.538 62.300 -0.350 0.000 1.035 293 V CB -0.535 31.045 31.823 -0.405 0.000 0.658 293 V HN 0.349 nan 8.190 nan 0.000 0.452 294 L N 0.529 121.528 121.223 -0.373 0.000 2.027 294 L HA -0.143 4.198 4.340 0.002 0.000 0.206 294 L C 2.456 179.233 176.870 -0.156 0.000 1.074 294 L CA 2.298 56.980 54.840 -0.263 0.000 0.745 294 L CB -0.744 41.198 42.059 -0.196 0.000 0.898 294 L HN 0.462 nan 8.230 nan 0.000 0.433 295 E N -1.021 119.090 120.200 -0.147 0.000 2.085 295 E HA -0.219 4.132 4.350 0.002 0.000 0.194 295 E C 2.057 178.579 176.600 -0.130 0.000 0.994 295 E CA 1.451 57.781 56.400 -0.117 0.000 0.801 295 E CB -0.056 29.577 29.700 -0.113 0.000 0.743 295 E HN 0.584 nan 8.360 nan 0.000 0.453 296 S N 0.644 116.243 115.700 -0.168 0.000 2.359 296 S HA -0.184 4.287 4.470 0.002 0.000 0.224 296 S C 1.810 176.325 174.600 -0.142 0.000 1.035 296 S CA 1.181 59.273 58.200 -0.180 0.000 1.018 296 S CB -0.366 62.682 63.200 -0.253 0.000 0.876 296 S HN 0.288 nan 8.310 nan 0.000 0.448 297 L N 1.941 123.087 121.223 -0.128 0.000 2.027 297 L HA -0.047 4.294 4.340 0.002 0.000 0.206 297 L C 2.074 178.916 176.870 -0.046 0.000 1.074 297 L CA 1.826 56.623 54.840 -0.071 0.000 0.745 297 L CB -0.852 41.167 42.059 -0.067 0.000 0.898 297 L HN 0.255 nan 8.230 nan 0.000 0.433 298 E N -1.214 118.953 120.200 -0.055 0.000 2.077 298 E HA -0.190 4.161 4.350 0.002 0.000 0.193 298 E C 1.921 178.495 176.600 -0.043 0.000 0.989 298 E CA 1.735 58.114 56.400 -0.036 0.000 0.800 298 E CB -0.185 29.493 29.700 -0.037 0.000 0.746 298 E HN 0.542 nan 8.360 nan 0.000 0.452 299 T N 0.445 114.958 114.554 -0.069 0.000 2.737 299 T HA -0.114 4.237 4.350 0.002 0.000 0.265 299 T C 2.139 176.775 174.700 -0.106 0.000 1.038 299 T CA 1.255 63.305 62.100 -0.083 0.000 1.144 299 T CB -0.177 68.631 68.868 -0.100 0.000 0.866 299 T HN 0.035 nan 8.240 nan 0.000 0.434 300 S N 1.371 116.999 115.700 -0.120 0.000 2.370 300 S HA 0.010 4.481 4.470 0.002 0.000 0.226 300 S C 2.020 176.573 174.600 -0.078 0.000 1.033 300 S CA 0.887 58.975 58.200 -0.187 0.000 1.011 300 S CB -0.476 62.659 63.200 -0.108 0.000 0.852 300 S HN 0.356 nan 8.310 nan 0.000 0.457 301 L N 0.845 122.082 121.223 0.024 0.000 2.093 301 L HA -0.084 4.257 4.340 0.002 0.000 0.208 301 L C 2.707 179.609 176.870 0.052 0.000 1.085 301 L CA 1.113 56.004 54.840 0.084 0.000 0.755 301 L CB -0.409 41.684 42.059 0.057 0.000 0.904 301 L HN 0.227 nan 8.230 nan 0.000 0.435 302 R N -0.035 120.466 120.500 0.002 0.000 2.075 302 R HA -0.113 4.228 4.340 0.002 0.000 0.232 302 R C 2.260 178.554 176.300 -0.010 0.000 1.126 302 R CA 1.195 57.293 56.100 -0.004 0.000 0.963 302 R CB -0.368 29.918 30.300 -0.023 0.000 0.858 302 R HN 0.339 nan 8.270 nan 0.000 0.435 303 L N -0.535 120.650 121.223 -0.064 0.000 2.131 303 L HA -0.058 4.283 4.340 0.002 0.000 0.206 303 L C 0.474 177.320 176.870 -0.040 0.000 1.087 303 L CA 0.338 55.119 54.840 -0.098 0.000 0.767 303 L CB -0.315 41.621 42.059 -0.206 0.000 0.917 303 L HN 0.058 nan 8.230 nan 0.000 0.441 304 Y N 2.167 122.473 120.300 0.010 0.000 2.632 304 Y HA 0.136 4.687 4.550 0.002 0.000 0.329 304 Y C 0.717 176.634 175.900 0.028 0.000 1.174 304 Y CA -0.037 58.076 58.100 0.022 0.000 1.469 304 Y CB 0.005 38.479 38.460 0.023 0.000 1.242 304 Y HN 0.215 nan 8.280 nan 0.000 0.540 305 R N 2.561 123.208 120.500 0.246 0.000 2.829 305 R HA 0.418 4.759 4.340 0.002 0.000 0.283 305 R C -3.620 172.762 176.300 0.138 0.000 1.013 305 R CA -2.090 54.096 56.100 0.144 0.000 0.848 305 R CB 0.668 31.026 30.300 0.097 0.000 1.291 305 R HN 0.185 nan 8.270 nan 0.000 0.496 306 P HA 0.124 nan 4.420 nan 0.000 0.268 306 P C 0.557 177.914 177.300 0.095 0.000 1.205 306 P CA 1.700 64.861 63.100 0.103 0.000 0.771 306 P CB 0.749 32.500 31.700 0.086 0.000 0.858 307 G N 0.676 109.536 108.800 0.101 0.000 2.254 307 G HA2 -0.209 3.752 3.960 0.002 0.000 0.225 307 G HA3 -0.209 3.752 3.960 0.002 0.000 0.225 307 G C 0.551 175.502 174.900 0.086 0.000 1.003 307 G CA 0.342 45.493 45.100 0.084 0.000 0.622 307 G HN 0.780 nan 8.290 nan 0.000 0.507 308 T N 0.134 114.750 114.554 0.104 0.000 2.888 308 T HA 0.746 5.097 4.350 0.002 0.000 0.283 308 T C 0.568 175.356 174.700 0.146 0.000 1.013 308 T CA 1.073 63.233 62.100 0.100 0.000 0.938 308 T CB 1.197 70.108 68.868 0.071 0.000 1.298 308 T HN 1.531 nan 8.240 nan 0.000 0.580 309 S N -0.785 115.003 115.700 0.147 0.000 2.638 309 S HA 0.477 4.948 4.470 0.002 0.000 0.274 309 S C 1.096 175.827 174.600 0.218 0.000 1.157 309 S CA -0.863 57.446 58.200 0.182 0.000 0.826 309 S CB 0.565 63.844 63.200 0.132 0.000 1.139 309 S HN 0.591 nan 8.310 nan 0.000 0.474 310 I N 0.565 121.267 120.570 0.220 0.000 2.226 310 I HA -0.122 4.049 4.170 0.002 0.000 0.245 310 I C 2.385 178.566 176.117 0.106 0.000 1.100 310 I CA 1.048 62.476 61.300 0.213 0.000 1.374 310 I CB -0.370 37.681 38.000 0.085 0.000 1.057 310 I HN 0.621 nan 8.210 nan 0.000 0.413 311 L N 1.122 122.389 121.223 0.073 0.000 1.989 311 L HA -0.264 4.077 4.340 0.002 0.000 0.211 311 L C 2.450 179.333 176.870 0.022 0.000 1.071 311 L CA 2.071 56.936 54.840 0.040 0.000 0.749 311 L CB -0.742 41.342 42.059 0.041 0.000 0.890 311 L HN 0.266 nan 8.230 nan 0.000 0.431 312 E N -1.115 119.099 120.200 0.024 0.000 2.051 312 E HA -0.187 4.165 4.350 0.002 0.000 0.192 312 E C 2.042 178.609 176.600 -0.056 0.000 0.991 312 E CA 1.731 58.126 56.400 -0.008 0.000 0.799 312 E CB -0.056 29.647 29.700 0.004 0.000 0.748 312 E HN 0.397 nan 8.360 nan 0.000 0.449 313 V N 0.724 120.580 119.914 -0.097 0.000 2.427 313 V HA -0.235 3.886 4.120 0.002 0.000 0.248 313 V C 2.349 178.361 176.094 -0.137 0.000 1.051 313 V CA 2.077 64.245 62.300 -0.220 0.000 1.048 313 V CB -0.740 30.737 31.823 -0.575 0.000 0.666 313 V HN 0.380 nan 8.190 nan 0.000 0.456 314 T N 0.576 115.101 114.554 -0.049 0.000 2.720 314 T HA -0.169 4.182 4.350 0.002 0.000 0.268 314 T C 1.937 176.615 174.700 -0.036 0.000 1.037 314 T CA 1.661 63.761 62.100 0.001 0.000 1.144 314 T CB -0.675 68.225 68.868 0.054 0.000 0.864 314 T HN 0.636 nan 8.240 nan 0.000 0.444 315 G N 1.523 110.295 108.800 -0.046 0.000 2.442 315 G HA2 -0.218 3.743 3.960 0.002 0.000 0.219 315 G HA3 -0.218 3.743 3.960 0.002 0.000 0.219 315 G C 1.556 176.402 174.900 -0.090 0.000 1.141 315 G CA 0.595 45.658 45.100 -0.063 0.000 0.763 315 G HN 0.409 nan 8.290 nan 0.000 0.554 316 E N 0.375 120.517 120.200 -0.097 0.000 2.077 316 E HA -0.078 4.273 4.350 0.002 0.000 0.193 316 E C 2.860 179.382 176.600 -0.129 0.000 0.989 316 E CA 0.798 57.132 56.400 -0.109 0.000 0.800 316 E CB -0.500 29.128 29.700 -0.119 0.000 0.746 316 E HN 0.342 nan 8.360 nan 0.000 0.452 317 V N 1.247 121.078 119.914 -0.139 0.000 2.358 317 V HA -0.201 3.920 4.120 0.002 0.000 0.246 317 V C 2.602 178.577 176.094 -0.198 0.000 1.047 317 V CA 1.164 63.361 62.300 -0.172 0.000 1.035 317 V CB -0.506 31.212 31.823 -0.175 0.000 0.658 317 V HN 0.051 nan 8.190 nan 0.000 0.452 318 V N 0.194 119.992 119.914 -0.195 0.000 2.287 318 V HA -0.328 3.793 4.120 0.002 0.000 0.248 318 V C 2.595 178.550 176.094 -0.233 0.000 1.053 318 V CA 2.611 64.726 62.300 -0.309 0.000 1.027 318 V CB -0.787 30.794 31.823 -0.402 0.000 0.646 318 V HN 0.542 nan 8.190 nan 0.000 0.447 319 R N -0.060 120.341 120.500 -0.166 0.000 2.083 319 R HA -0.160 4.181 4.340 0.002 0.000 0.237 319 R C 2.267 178.496 176.300 -0.118 0.000 1.137 319 R CA 2.010 58.037 56.100 -0.122 0.000 0.951 319 R CB -0.381 29.860 30.300 -0.097 0.000 0.851 319 R HN 0.477 nan 8.270 nan 0.000 0.434 320 I N 0.477 120.967 120.570 -0.132 0.000 2.163 320 I HA -0.343 3.828 4.170 0.002 0.000 0.243 320 I C 2.510 178.540 176.117 -0.144 0.000 1.085 320 I CA 1.585 62.805 61.300 -0.133 0.000 1.347 320 I CB -0.166 37.745 38.000 -0.148 0.000 1.044 320 I HN 0.313 nan 8.210 nan 0.000 0.408 321 M N -0.391 119.110 119.600 -0.165 0.000 2.077 321 M HA -0.179 4.302 4.480 0.002 0.000 0.261 321 M C 2.411 178.648 176.300 -0.105 0.000 1.070 321 M CA 1.578 56.785 55.300 -0.154 0.000 1.125 321 M CB -0.360 32.149 32.600 -0.151 0.000 1.339 321 M HN 0.060 nan 8.290 nan 0.000 0.409 322 V N -0.171 119.695 119.914 -0.081 0.000 2.287 322 V HA -0.269 3.852 4.120 0.002 0.000 0.248 322 V C 2.351 178.408 176.094 -0.062 0.000 1.053 322 V CA 2.143 64.419 62.300 -0.040 0.000 1.027 322 V CB -0.776 31.030 31.823 -0.029 0.000 0.646 322 V HN 0.445 nan 8.190 nan 0.000 0.447 323 S N 0.592 116.247 115.700 -0.075 0.000 2.359 323 S HA -0.163 4.308 4.470 0.002 0.000 0.224 323 S C 2.090 176.637 174.600 -0.088 0.000 1.035 323 S CA 1.491 59.647 58.200 -0.073 0.000 1.018 323 S CB -0.860 62.297 63.200 -0.073 0.000 0.876 323 S HN 0.695 nan 8.310 nan 0.000 0.448 324 G N 1.658 110.392 108.800 -0.110 0.000 2.418 324 G HA2 -0.125 3.836 3.960 0.002 0.000 0.217 324 G HA3 -0.125 3.836 3.960 0.002 0.000 0.217 324 G C 1.338 176.139 174.900 -0.164 0.000 1.158 324 G CA 0.632 45.652 45.100 -0.132 0.000 0.771 324 G HN 0.437 nan 8.290 nan 0.000 0.545 325 L N 0.247 121.363 121.223 -0.178 0.000 2.093 325 L HA -0.050 4.292 4.340 0.002 0.000 0.208 325 L C 2.956 179.724 176.870 -0.170 0.000 1.085 325 L CA 0.250 54.950 54.840 -0.234 0.000 0.755 325 L CB -0.428 41.486 42.059 -0.242 0.000 0.904 325 L HN 0.081 nan 8.230 nan 0.000 0.435 326 V N 0.047 119.898 119.914 -0.104 0.000 2.343 326 V HA -0.281 3.840 4.120 0.002 0.000 0.247 326 V C 2.433 178.487 176.094 -0.066 0.000 1.051 326 V CA 1.733 63.992 62.300 -0.067 0.000 1.036 326 V CB -0.489 31.309 31.823 -0.042 0.000 0.654 326 V HN 0.406 nan 8.190 nan 0.000 0.451 327 K N -0.210 120.145 120.400 -0.075 0.000 2.147 327 K HA -0.051 4.270 4.320 0.002 0.000 0.205 327 K C 1.803 178.369 176.600 -0.056 0.000 1.049 327 K CA 1.161 57.413 56.287 -0.059 0.000 0.936 327 K CB -0.165 32.299 32.500 -0.060 0.000 0.722 327 K HN 0.397 nan 8.250 nan 0.000 0.446 328 L N -0.676 120.485 121.223 -0.104 0.000 2.558 328 L HA 0.130 4.471 4.340 0.002 0.000 0.225 328 L C 1.096 177.939 176.870 -0.044 0.000 1.128 328 L CA 0.300 55.079 54.840 -0.102 0.000 0.868 328 L CB 0.019 41.879 42.059 -0.332 0.000 1.006 328 L HN 0.402 nan 8.230 nan 0.000 0.454 329 G N 0.467 109.235 108.800 -0.054 0.000 2.143 329 G HA2 -0.301 3.660 3.960 0.002 0.000 0.248 329 G HA3 -0.301 3.660 3.960 0.002 0.000 0.248 329 G C 0.786 175.665 174.900 -0.035 0.000 0.991 329 G CA 0.511 45.601 45.100 -0.015 0.000 0.689 329 G HN 0.383 nan 8.290 nan 0.000 0.522 330 I N -0.554 119.932 120.570 -0.140 0.000 2.406 330 I HA 0.198 4.369 4.170 0.002 0.000 0.249 330 I C 1.462 177.521 176.117 -0.097 0.000 1.122 330 I CA 0.879 62.063 61.300 -0.194 0.000 1.431 330 I CB -0.040 37.675 38.000 -0.474 0.000 1.087 330 I HN 0.146 nan 8.210 nan 0.000 0.424 331 L N 0.451 121.630 121.223 -0.075 0.000 2.319 331 L HA 0.471 4.812 4.340 0.002 0.000 0.267 331 L C -0.572 176.301 176.870 0.006 0.000 1.011 331 L CA -0.713 54.134 54.840 0.012 0.000 0.818 331 L CB 1.805 43.882 42.059 0.030 0.000 1.316 331 L HN -0.072 nan 8.230 nan 0.000 0.432 332 K N 1.233 121.649 120.400 0.026 0.000 2.471 332 K HA 0.780 5.101 4.320 0.002 0.000 0.252 332 K C -0.450 176.161 176.600 0.019 0.000 0.938 332 K CA -0.604 55.693 56.287 0.017 0.000 0.796 332 K CB 2.450 34.963 32.500 0.022 0.000 1.161 332 K HN 0.833 nan 8.250 nan 0.000 0.425 333 G N 1.938 110.745 108.800 0.011 0.000 2.325 333 G HA2 -0.119 3.842 3.960 0.002 0.000 0.285 333 G HA3 -0.119 3.842 3.960 0.002 0.000 0.285 333 G C -1.881 173.022 174.900 0.005 0.000 1.303 333 G CA -1.005 44.101 45.100 0.011 0.000 0.970 333 G HN 0.644 nan 8.290 nan 0.000 0.490 334 D N -0.729 119.674 120.400 0.005 0.000 2.351 334 D HA 0.463 5.104 4.640 0.002 0.000 0.251 334 D C 1.686 177.986 176.300 0.001 0.000 1.137 334 D CA 0.161 54.161 54.000 0.001 0.000 0.879 334 D CB 1.604 42.405 40.800 0.001 0.000 1.181 334 D HN 0.367 nan 8.370 nan 0.000 0.448 335 V N 3.665 123.575 119.914 -0.006 0.000 2.287 335 V HA -0.240 3.881 4.120 0.002 0.000 0.248 335 V C 1.599 177.689 176.094 -0.008 0.000 1.053 335 V CA 1.895 64.189 62.300 -0.010 0.000 1.027 335 V CB -0.451 31.358 31.823 -0.022 0.000 0.646 335 V HN 0.698 nan 8.190 nan 0.000 0.447 336 D N -0.440 119.955 120.400 -0.008 0.000 2.144 336 D HA -0.146 4.495 4.640 0.002 0.000 0.200 336 D C 2.200 178.501 176.300 0.002 0.000 0.978 336 D CA 1.196 55.192 54.000 -0.007 0.000 0.833 336 D CB -0.111 40.684 40.800 -0.009 0.000 0.961 336 D HN 0.579 nan 8.370 nan 0.000 0.470 337 E N 0.402 120.606 120.200 0.006 0.000 2.072 337 E HA -0.083 4.268 4.350 0.002 0.000 0.191 337 E C 2.428 179.041 176.600 0.022 0.000 0.985 337 E CA 0.346 56.753 56.400 0.012 0.000 0.801 337 E CB -0.057 29.649 29.700 0.010 0.000 0.750 337 E HN 0.215 nan 8.360 nan 0.000 0.452 338 L N 0.738 121.976 121.223 0.026 0.000 2.042 338 L HA -0.225 4.116 4.340 0.002 0.000 0.210 338 L C 2.454 179.363 176.870 0.065 0.000 1.076 338 L CA 1.068 55.935 54.840 0.047 0.000 0.749 338 L CB -0.364 41.722 42.059 0.046 0.000 0.893 338 L HN 0.163 nan 8.230 nan 0.000 0.432 339 I N -0.305 120.288 120.570 0.038 0.000 2.179 339 I HA -0.310 3.861 4.170 0.002 0.000 0.242 339 I C 2.777 178.921 176.117 0.044 0.000 1.088 339 I CA 1.231 62.548 61.300 0.028 0.000 1.357 339 I CB -0.444 37.545 38.000 -0.018 0.000 1.051 339 I HN 0.217 nan 8.210 nan 0.000 0.409 340 A N 0.625 123.463 122.820 0.029 0.000 1.940 340 A HA -0.246 4.075 4.320 0.002 0.000 0.219 340 A C 2.106 179.712 177.584 0.036 0.000 1.176 340 A CA 1.855 53.908 52.037 0.026 0.000 0.631 340 A CB -0.661 18.348 19.000 0.016 0.000 0.814 340 A HN 0.684 nan 8.150 nan 0.000 0.446 341 Q N -0.847 118.979 119.800 0.043 0.000 2.222 341 Q HA 0.109 4.450 4.340 0.002 0.000 0.206 341 Q C -0.553 175.480 176.000 0.055 0.000 0.877 341 Q CA -0.025 55.800 55.803 0.038 0.000 0.958 341 Q CB -0.371 28.383 28.738 0.026 0.000 1.075 341 Q HN 0.554 nan 8.270 nan 0.000 0.483 342 N N 0.649 119.417 118.700 0.113 0.000 2.714 342 N HA -0.236 4.505 4.740 0.002 0.000 0.252 342 N C 0.452 176.029 175.510 0.112 0.000 1.014 342 N CA 0.750 53.920 53.050 0.200 0.000 0.735 342 N CB -0.653 37.890 38.487 0.092 0.000 0.924 342 N HN 0.603 nan 8.380 nan 0.000 0.540 343 A N 0.454 123.384 122.820 0.183 0.000 2.121 343 A HA -0.166 4.155 4.320 0.002 0.000 0.218 343 A C 1.861 179.551 177.584 0.177 0.000 1.154 343 A CA 1.379 53.490 52.037 0.123 0.000 0.679 343 A CB -0.471 18.605 19.000 0.127 0.000 0.795 343 A HN 0.716 nan 8.150 nan 0.000 0.458 344 H N -0.974 118.172 119.070 0.127 0.000 2.524 344 H HA 0.062 4.619 4.556 0.002 0.000 0.282 344 H C 1.774 177.204 175.328 0.170 0.000 1.016 344 H CA 1.097 57.277 56.048 0.220 0.000 1.270 344 H CB -0.411 29.455 29.762 0.174 0.000 1.394 344 H HN 0.471 nan 8.280 nan 0.000 0.568 345 R N 0.800 120.946 120.500 -0.591 0.000 2.120 345 R HA -0.031 4.310 4.340 0.002 0.000 0.234 345 R C -0.598 175.507 176.300 -0.325 0.000 1.123 345 R CA 0.978 56.759 56.100 -0.531 0.000 0.975 345 R CB -0.694 29.312 30.300 -0.489 0.000 0.866 345 R HN 0.414 nan 8.270 nan 0.000 0.446 346 P HA -0.128 nan 4.420 nan 0.000 0.221 346 P C 0.334 177.282 177.300 -0.586 0.000 1.145 346 P CA 1.314 64.055 63.100 -0.598 0.000 0.795 346 P CB 0.070 31.209 31.700 -0.934 0.000 0.775 347 F N -3.550 116.440 119.950 0.066 0.000 2.694 347 F HA 0.323 4.851 4.527 0.002 0.000 0.292 347 F C 0.740 176.715 175.800 0.292 0.000 1.121 347 F CA -0.083 58.005 58.000 0.147 0.000 1.352 347 F CB 0.089 39.136 39.000 0.079 0.000 1.107 347 F HN -0.250 nan 8.300 nan 0.000 0.597 348 F N 2.555 122.601 119.950 0.161 0.000 3.034 348 F HA 0.345 4.874 4.527 0.003 0.000 0.371 348 F C 0.278 176.049 175.800 -0.047 0.000 1.233 348 F CA -1.492 56.562 58.000 0.090 0.000 1.134 348 F CB 1.010 40.056 39.000 0.078 0.000 1.495 348 F HN -0.060 nan 8.300 nan 0.000 0.563 349 M N 2.915 122.327 119.600 -0.312 0.000 2.333 349 M HA 0.305 4.786 4.480 0.002 0.000 0.257 349 M C -0.793 175.278 176.300 -0.382 0.000 1.078 349 M CA 0.449 55.554 55.300 -0.325 0.000 1.005 349 M CB -1.441 31.065 32.600 -0.157 0.000 1.444 349 M HN 0.580 nan 8.290 nan 0.000 0.496 350 H N -0.838 117.905 119.070 -0.545 0.000 2.693 350 H HA 0.837 5.394 4.556 0.002 0.000 0.348 350 H C 0.229 175.236 175.328 -0.535 0.000 1.222 350 H CA -0.695 55.104 56.048 -0.415 0.000 1.270 350 H CB 0.139 29.770 29.762 -0.218 0.000 1.798 350 H HN 0.081 nan 8.280 nan 0.000 0.592 351 G N -0.208 108.532 108.800 -0.101 0.000 2.527 351 G HA2 0.188 4.149 3.960 0.002 0.000 0.248 351 G HA3 0.188 4.149 3.960 0.002 0.000 0.248 351 G C 0.356 175.362 174.900 0.176 0.000 1.231 351 G CA -0.341 44.721 45.100 -0.063 0.000 0.838 351 G HN 0.687 nan 8.290 nan 0.000 0.570 352 L N 0.431 121.784 121.223 0.215 0.000 2.179 352 L HA 0.258 4.599 4.340 0.002 0.000 0.208 352 L C 0.974 177.956 176.870 0.187 0.000 1.096 352 L CA 1.226 56.257 54.840 0.317 0.000 0.779 352 L CB 0.014 42.231 42.059 0.262 0.000 0.922 352 L HN 0.387 nan 8.230 nan 0.000 0.443 353 S N -1.780 113.965 115.700 0.075 0.000 2.536 353 S HA 0.563 5.034 4.470 0.002 0.000 0.271 353 S C -1.439 173.094 174.600 -0.110 0.000 1.134 353 S CA -0.610 57.555 58.200 -0.057 0.000 0.897 353 S CB 1.360 64.524 63.200 -0.060 0.000 1.094 353 S HN 0.531 nan 8.310 nan 0.000 0.473 354 H N -1.444 117.591 119.070 -0.058 0.000 2.865 354 H HA 0.709 5.266 4.556 0.003 0.000 0.372 354 H C -1.249 174.096 175.328 0.028 0.000 1.173 354 H CA -1.204 54.821 56.048 -0.038 0.000 1.147 354 H CB 0.306 30.068 29.762 -0.000 0.000 1.805 354 H HN 0.651 nan 8.280 nan 0.000 0.553 355 W N 1.137 122.636 121.300 0.331 0.000 2.123 355 W HA 0.327 4.988 4.660 0.000 0.000 0.351 355 W C -0.545 176.117 176.519 0.238 0.000 1.292 355 W CA -0.630 56.773 57.345 0.097 0.000 1.263 355 W CB 0.405 29.811 29.460 -0.090 0.000 1.165 355 W HN 0.468 nan 8.180 nan 0.000 0.590 356 L N 2.028 123.481 121.223 0.382 0.000 2.431 356 L HA 0.863 5.204 4.340 0.002 0.000 0.266 356 L C -0.016 176.981 176.870 0.211 0.000 0.978 356 L CA 0.003 55.017 54.840 0.289 0.000 0.822 356 L CB 1.754 43.944 42.059 0.217 0.000 1.310 356 L HN 0.626 nan 8.230 nan 0.000 0.409 357 G N 2.879 111.798 108.800 0.200 0.000 2.725 357 G HA2 0.094 4.055 3.960 0.002 0.000 0.098 357 G HA3 0.094 4.055 3.960 0.002 0.000 0.098 357 G C 0.133 175.102 174.900 0.116 0.000 1.188 357 G CA -0.106 45.135 45.100 0.234 0.000 1.237 357 G HN 0.526 nan 8.290 nan 0.000 0.596 358 L N 1.086 122.251 121.223 -0.096 0.000 2.275 358 L HA 0.193 4.534 4.340 0.002 0.000 0.215 358 L C 0.098 176.885 176.870 -0.139 0.000 1.119 358 L CA 0.985 55.650 54.840 -0.292 0.000 0.790 358 L CB -0.149 41.734 42.059 -0.292 0.000 0.919 358 L HN 0.231 nan 8.230 nan 0.000 0.443 359 D N -1.745 118.619 120.400 -0.059 0.000 2.342 359 D HA 0.093 4.734 4.640 0.002 0.000 0.243 359 D C 0.565 176.876 176.300 0.018 0.000 1.019 359 D CA -0.194 53.783 54.000 -0.037 0.000 0.864 359 D CB 3.270 44.043 40.800 -0.045 0.000 1.315 359 D HN -0.301 nan 8.370 nan 0.000 0.468 360 V N 2.132 122.031 119.914 -0.025 0.000 2.295 360 V HA -0.179 3.942 4.120 0.002 0.000 0.246 360 V C 0.402 176.475 176.094 -0.036 0.000 1.049 360 V CA 1.662 63.950 62.300 -0.020 0.000 1.024 360 V CB -0.341 31.407 31.823 -0.124 0.000 0.648 360 V HN 0.484 nan 8.190 nan 0.000 0.447 361 H N 0.686 119.670 119.070 -0.143 0.000 2.821 361 H HA 0.309 4.865 4.556 0.001 0.000 0.262 361 H C -0.611 174.738 175.328 0.035 0.000 1.402 361 H CA -0.655 55.286 56.048 -0.177 0.000 1.293 361 H CB 0.343 29.952 29.762 -0.254 0.000 1.533 361 H HN 0.388 nan 8.280 nan 0.000 0.528 362 D N 1.932 122.500 120.400 0.281 0.000 2.344 362 D HA 0.056 4.697 4.640 0.002 0.000 0.244 362 D C 0.236 176.637 176.300 0.168 0.000 1.134 362 D CA -0.565 53.540 54.000 0.176 0.000 0.930 362 D CB 1.150 42.054 40.800 0.174 0.000 1.175 362 D HN 0.276 nan 8.370 nan 0.000 0.437 363 V N -0.714 119.175 119.914 -0.043 0.000 3.237 363 V HA 0.769 4.890 4.120 0.002 0.000 0.305 363 V C 0.563 176.577 176.094 -0.134 0.000 1.096 363 V CA 0.115 62.329 62.300 -0.143 0.000 1.130 363 V CB 0.339 31.810 31.823 -0.587 0.000 1.048 363 V HN 0.845 nan 8.190 nan 0.000 0.484 364 G N 1.087 109.848 108.800 -0.066 0.000 2.535 364 G HA2 0.183 4.144 3.960 0.002 0.000 0.662 364 G HA3 0.183 4.144 3.960 0.002 0.000 0.662 364 G C -1.104 173.805 174.900 0.015 0.000 1.417 364 G CA -0.475 44.507 45.100 -0.196 0.000 0.866 364 G HN 1.410 nan 8.290 nan 0.000 0.647 365 V N 2.693 122.636 119.914 0.049 0.000 2.521 365 V HA 0.190 4.311 4.120 0.002 0.000 0.286 365 V C 1.191 177.452 176.094 0.279 0.000 1.034 365 V CA 0.456 62.861 62.300 0.175 0.000 1.045 365 V CB 0.683 32.589 31.823 0.138 0.000 0.974 365 V HN 0.694 nan 8.190 nan 0.000 0.480 366 Y N 3.158 123.666 120.300 0.347 0.000 2.490 366 Y HA 0.347 4.897 4.550 0.001 0.000 0.285 366 Y C 1.618 177.628 175.900 0.184 0.000 1.117 366 Y CA 0.970 59.239 58.100 0.282 0.000 1.262 366 Y CB -0.197 38.295 38.460 0.053 0.000 1.043 366 Y HN 0.909 nan 8.280 nan 0.000 0.553 367 G N 0.896 109.869 108.800 0.288 0.000 2.787 367 G HA2 -0.296 3.665 3.960 0.002 0.000 0.685 367 G HA3 -0.296 3.665 3.960 0.002 0.000 0.685 367 G C -0.555 174.433 174.900 0.147 0.000 1.437 367 G CA -0.465 44.748 45.100 0.188 0.000 0.872 367 G HN 0.284 nan 8.290 nan 0.000 0.566 368 Q N 0.597 120.456 119.800 0.098 0.000 2.263 368 Q HA 0.300 4.642 4.340 0.002 0.000 0.289 368 Q C 0.626 176.655 176.000 0.048 0.000 1.061 368 Q CA 0.968 56.808 55.803 0.062 0.000 0.927 368 Q CB 0.058 28.825 28.738 0.048 0.000 1.154 368 Q HN 0.665 nan 8.270 nan 0.000 0.378 369 D N 3.740 124.150 120.400 0.017 0.000 2.911 369 D HA -0.245 4.396 4.640 0.002 0.000 0.227 369 D C -0.624 175.676 176.300 -0.000 0.000 1.164 369 D CA 1.318 55.314 54.000 -0.007 0.000 0.782 369 D CB -0.728 40.073 40.800 0.002 0.000 1.094 369 D HN 0.920 nan 8.370 nan 0.000 0.425 370 R N -1.936 118.581 120.500 0.028 0.000 3.422 370 R HA -0.215 4.126 4.340 0.002 0.000 0.267 370 R C 1.047 177.408 176.300 0.103 0.000 1.074 370 R CA 1.011 57.158 56.100 0.078 0.000 0.718 370 R CB -2.884 27.392 30.300 -0.039 0.000 1.157 370 R HN 0.478 nan 8.270 nan 0.000 0.440 371 S N -0.715 115.051 115.700 0.110 0.000 2.593 371 S HA -0.023 4.448 4.470 0.002 0.000 0.217 371 S C 0.942 175.622 174.600 0.133 0.000 0.966 371 S CA -0.261 58.001 58.200 0.103 0.000 0.914 371 S CB 0.285 63.532 63.200 0.080 0.000 0.776 371 S HN 0.471 nan 8.310 nan 0.000 0.523 372 R N 1.588 122.195 120.500 0.179 0.000 2.585 372 R HA 0.080 4.421 4.340 0.002 0.000 0.275 372 R C -0.245 176.170 176.300 0.193 0.000 1.018 372 R CA -0.213 56.005 56.100 0.197 0.000 1.072 372 R CB 0.099 30.559 30.300 0.267 0.000 0.953 372 R HN 0.201 nan 8.270 nan 0.000 0.419 373 I N 6.042 126.708 120.570 0.160 0.000 2.618 373 I HA -0.018 4.153 4.170 0.002 0.000 0.284 373 I C 0.635 176.854 176.117 0.171 0.000 1.146 373 I CA 0.113 61.503 61.300 0.149 0.000 1.425 373 I CB 0.251 38.322 38.000 0.118 0.000 1.383 373 I HN 0.603 nan 8.210 nan 0.000 0.562 374 L N 7.001 128.328 121.223 0.174 0.000 2.371 374 L HA 0.286 4.627 4.340 0.002 0.000 0.272 374 L C 0.462 177.417 176.870 0.140 0.000 1.124 374 L CA -0.152 54.788 54.840 0.167 0.000 0.816 374 L CB 0.528 42.694 42.059 0.179 0.000 1.129 374 L HN 0.593 nan 8.230 nan 0.000 0.448 375 E N 2.702 122.979 120.200 0.128 0.000 2.369 375 E HA 0.406 4.757 4.350 0.002 0.000 0.270 375 E C -2.536 174.157 176.600 0.155 0.000 0.909 375 E CA -2.162 54.346 56.400 0.180 0.000 0.775 375 E CB 1.893 31.792 29.700 0.331 0.000 1.270 375 E HN 0.300 nan 8.360 nan 0.000 0.445 376 P HA 0.004 nan 4.420 nan 0.000 0.266 376 P C 0.552 177.958 177.300 0.176 0.000 1.195 376 P CA 1.046 64.221 63.100 0.124 0.000 0.768 376 P CB 0.426 32.185 31.700 0.099 0.000 0.838 377 G N 1.525 110.377 108.800 0.086 0.000 2.232 377 G HA2 -0.246 3.715 3.960 0.002 0.000 0.226 377 G HA3 -0.246 3.715 3.960 0.002 0.000 0.226 377 G C 0.185 175.023 174.900 -0.104 0.000 0.996 377 G CA -0.292 44.851 45.100 0.072 0.000 0.626 377 G HN 0.456 nan 8.290 nan 0.000 0.509 378 M N 1.195 120.652 119.600 -0.238 0.000 2.238 378 M HA 0.486 4.967 4.480 0.002 0.000 0.347 378 M C 0.095 176.328 176.300 -0.112 0.000 1.173 378 M CA 0.256 55.350 55.300 -0.344 0.000 1.147 378 M CB 1.427 33.807 32.600 -0.367 0.000 1.547 378 M HN -0.021 nan 8.290 nan 0.000 0.455 379 V N 5.361 125.241 119.914 -0.058 0.000 2.540 379 V HA 0.712 4.833 4.120 0.002 0.000 0.302 379 V C -0.398 175.774 176.094 0.130 0.000 1.035 379 V CA -0.758 61.558 62.300 0.027 0.000 0.873 379 V CB 1.609 33.452 31.823 0.033 0.000 0.992 379 V HN 0.841 nan 8.190 nan 0.000 0.428 380 L N 1.904 123.155 121.223 0.048 0.000 2.600 380 L HA 0.961 5.302 4.340 0.002 0.000 0.257 380 L C -0.120 176.676 176.870 -0.123 0.000 1.048 380 L CA -0.739 54.097 54.840 -0.007 0.000 0.869 380 L CB 2.290 44.297 42.059 -0.087 0.000 1.482 380 L HN 0.613 nan 8.230 nan 0.000 0.408 381 T N -1.172 113.232 114.554 -0.250 0.000 2.902 381 T HA 0.776 5.127 4.350 0.002 0.000 0.280 381 T C -0.358 174.254 174.700 -0.146 0.000 0.992 381 T CA -0.709 61.251 62.100 -0.233 0.000 1.015 381 T CB 1.741 70.353 68.868 -0.426 0.000 1.044 381 T HN 0.552 nan 8.240 nan 0.000 0.520 382 V N 2.596 122.490 119.914 -0.032 0.000 2.447 382 V HA 0.493 4.614 4.120 0.002 0.000 0.292 382 V C -0.377 175.764 176.094 0.078 0.000 1.021 382 V CA -0.781 61.563 62.300 0.074 0.000 0.850 382 V CB 1.079 32.988 31.823 0.143 0.000 1.005 382 V HN 1.122 nan 8.190 nan 0.000 0.426 383 E N 4.475 124.751 120.200 0.126 0.000 3.544 383 E HA 0.333 4.684 4.350 0.002 0.000 0.264 383 E C -3.059 173.691 176.600 0.249 0.000 1.225 383 E CA -1.563 54.941 56.400 0.174 0.000 1.045 383 E CB 1.687 31.509 29.700 0.203 0.000 1.338 383 E HN 0.473 nan 8.360 nan 0.000 0.395 384 P HA 0.259 nan 4.420 nan 0.000 0.269 384 P C 0.172 177.408 177.300 -0.107 0.000 1.215 384 P CA 0.329 63.310 63.100 -0.199 0.000 0.780 384 P CB 1.466 32.964 31.700 -0.336 0.000 0.898 385 G N 0.897 109.545 108.800 -0.253 0.000 2.704 385 G HA2 0.623 4.584 3.960 0.002 0.000 0.293 385 G HA3 0.623 4.584 3.960 0.002 0.000 0.293 385 G C -2.015 172.600 174.900 -0.476 0.000 1.421 385 G CA -0.679 44.282 45.100 -0.232 0.000 0.870 385 G HN 0.417 nan 8.290 nan 0.000 0.492 386 L N 0.454 121.234 121.223 -0.738 0.000 2.409 386 L HA 0.519 4.860 4.340 0.002 0.000 0.272 386 L C -1.539 174.941 176.870 -0.648 0.000 0.980 386 L CA -0.850 53.694 54.840 -0.493 0.000 0.826 386 L CB 2.328 44.224 42.059 -0.272 0.000 1.268 386 L HN 0.594 nan 8.230 nan 0.000 0.407 387 Y N 3.946 124.375 120.300 0.216 0.000 2.327 387 Y HA 0.500 5.052 4.550 0.003 0.000 0.325 387 Y C -0.320 175.742 175.900 0.270 0.000 0.999 387 Y CA -0.989 57.227 58.100 0.193 0.000 1.195 387 Y CB 1.571 40.130 38.460 0.165 0.000 1.132 387 Y HN 0.221 nan 8.280 nan 0.000 0.455 388 I N 3.159 123.920 120.570 0.319 0.000 2.328 388 I HA 0.475 4.646 4.170 0.002 0.000 0.287 388 I C 0.593 176.854 176.117 0.239 0.000 1.012 388 I CA -1.188 60.308 61.300 0.327 0.000 1.195 388 I CB 0.680 38.793 38.000 0.189 0.000 1.350 388 I HN 0.730 nan 8.210 nan 0.000 0.464 389 A N 8.734 131.686 122.820 0.221 0.000 2.483 389 A HA 0.347 4.668 4.320 0.002 0.000 0.238 389 A C -1.303 176.348 177.584 0.112 0.000 1.070 389 A CA -0.668 51.449 52.037 0.133 0.000 0.770 389 A CB -0.259 18.795 19.000 0.090 0.000 1.008 389 A HN 0.565 nan 8.150 nan 0.000 0.497 390 P HA -0.154 nan 4.420 nan 0.000 0.218 390 P C 0.465 177.799 177.300 0.056 0.000 1.146 390 P CA 1.790 64.925 63.100 0.058 0.000 0.813 390 P CB 0.113 31.834 31.700 0.036 0.000 0.778 391 D N -2.146 118.289 120.400 0.057 0.000 2.402 391 D HA 0.162 4.803 4.640 0.002 0.000 0.216 391 D C 0.328 176.667 176.300 0.065 0.000 1.128 391 D CA -0.392 53.639 54.000 0.050 0.000 0.833 391 D CB -0.362 40.459 40.800 0.035 0.000 0.971 391 D HN -0.042 nan 8.370 nan 0.000 0.503 392 A N 0.769 123.648 122.820 0.097 0.000 2.445 392 A HA 0.143 4.464 4.320 0.002 0.000 0.242 392 A C 0.573 178.231 177.584 0.123 0.000 1.075 392 A CA -0.115 52.002 52.037 0.133 0.000 0.777 392 A CB 0.355 19.495 19.000 0.232 0.000 1.013 392 A HN 0.044 nan 8.150 nan 0.000 0.493 393 E N 1.306 121.579 120.200 0.121 0.000 1.964 393 E HA 0.335 4.686 4.350 0.002 0.000 0.264 393 E C -0.290 176.382 176.600 0.120 0.000 1.120 393 E CA 0.111 56.571 56.400 0.099 0.000 1.061 393 E CB -0.069 29.675 29.700 0.073 0.000 1.190 393 E HN 0.623 nan 8.360 nan 0.000 0.459 394 V N -0.956 119.031 119.914 0.123 0.000 3.206 394 V HA 0.617 4.738 4.120 0.002 0.000 0.305 394 V C -2.779 173.393 176.094 0.131 0.000 1.257 394 V CA -2.938 59.438 62.300 0.126 0.000 1.057 394 V CB 1.687 33.587 31.823 0.128 0.000 1.075 394 V HN 0.041 nan 8.190 nan 0.000 0.443 395 P HA 0.050 nan 4.420 nan 0.000 0.261 395 P C 0.796 178.131 177.300 0.057 0.000 1.173 395 P CA 0.510 63.682 63.100 0.120 0.000 0.760 395 P CB 0.416 32.231 31.700 0.192 0.000 0.783 396 E N 3.727 123.921 120.200 -0.010 0.000 2.118 396 E HA -0.277 4.074 4.350 0.002 0.000 0.195 396 E C 1.529 178.083 176.600 -0.078 0.000 0.992 396 E CA 1.329 57.715 56.400 -0.022 0.000 0.804 396 E CB 0.088 29.771 29.700 -0.027 0.000 0.741 396 E HN 0.526 nan 8.360 nan 0.000 0.458 397 Q N -0.406 119.265 119.800 -0.215 0.000 2.364 397 Q HA -0.180 4.161 4.340 0.002 0.000 0.209 397 Q C 1.057 176.867 176.000 -0.317 0.000 0.977 397 Q CA 1.160 56.777 55.803 -0.309 0.000 0.885 397 Q CB -0.626 27.846 28.738 -0.443 0.000 0.941 397 Q HN 0.435 nan 8.270 nan 0.000 0.464 398 Y N 1.061 121.359 120.300 -0.002 0.000 2.482 398 Y HA 0.286 4.837 4.550 0.002 0.000 0.270 398 Y C 0.741 176.649 175.900 0.014 0.000 1.152 398 Y CA -0.431 57.666 58.100 -0.006 0.000 1.292 398 Y CB 0.271 38.708 38.460 -0.039 0.000 1.070 398 Y HN -0.033 nan 8.280 nan 0.000 0.528 399 R N 0.363 120.939 120.500 0.127 0.000 2.491 399 R HA 0.323 4.664 4.340 0.002 0.000 0.283 399 R C 1.112 177.464 176.300 0.086 0.000 1.072 399 R CA 0.661 56.828 56.100 0.111 0.000 1.048 399 R CB 0.150 30.496 30.300 0.077 0.000 0.983 399 R HN 0.451 nan 8.270 nan 0.000 0.450 400 G N 2.587 111.444 108.800 0.096 0.000 2.160 400 G HA2 -0.264 3.697 3.960 0.002 0.000 0.244 400 G HA3 -0.264 3.697 3.960 0.002 0.000 0.244 400 G C 0.035 174.981 174.900 0.076 0.000 1.022 400 G CA -0.288 44.855 45.100 0.072 0.000 0.741 400 G HN 0.535 nan 8.290 nan 0.000 0.508 401 I N 0.867 121.502 120.570 0.109 0.000 2.339 401 I HA 0.580 4.751 4.170 0.002 0.000 0.290 401 I C 0.777 176.972 176.117 0.130 0.000 0.994 401 I CA -0.419 60.946 61.300 0.108 0.000 1.191 401 I CB 1.866 39.938 38.000 0.121 0.000 1.343 401 I HN 0.153 nan 8.210 nan 0.000 0.458 402 G N 7.597 116.480 108.800 0.137 0.000 2.644 402 G HA2 0.755 4.716 3.960 0.002 0.000 0.300 402 G HA3 0.755 4.716 3.960 0.002 0.000 0.300 402 G C -0.942 174.037 174.900 0.131 0.000 1.395 402 G CA -0.297 44.933 45.100 0.217 0.000 0.964 402 G HN 0.480 nan 8.290 nan 0.000 0.511 403 I N 1.679 122.228 120.570 -0.035 0.000 2.499 403 I HA 0.540 4.711 4.170 0.002 0.000 0.288 403 I C -0.178 175.877 176.117 -0.104 0.000 1.048 403 I CA -0.815 60.483 61.300 -0.003 0.000 1.062 403 I CB 2.571 40.574 38.000 0.006 0.000 1.238 403 I HN 0.414 nan 8.210 nan 0.000 0.426 404 R N 6.802 127.351 120.500 0.082 0.000 2.673 404 R HA 0.782 5.123 4.340 0.002 0.000 0.281 404 R C -1.885 174.478 176.300 0.106 0.000 0.991 404 R CA -0.557 55.611 56.100 0.114 0.000 0.896 404 R CB 2.021 32.505 30.300 0.306 0.000 1.201 404 R HN 0.616 nan 8.270 nan 0.000 0.457 405 I N 2.544 123.140 120.570 0.044 0.000 2.447 405 I HA 0.364 4.535 4.170 0.002 0.000 0.287 405 I C -0.858 175.296 176.117 0.062 0.000 1.023 405 I CA -0.602 60.729 61.300 0.051 0.000 1.083 405 I CB 2.081 40.054 38.000 -0.045 0.000 1.245 405 I HN 0.617 nan 8.210 nan 0.000 0.434 406 E N 5.553 125.801 120.200 0.080 0.000 2.246 406 E HA 0.401 4.752 4.350 0.002 0.000 0.266 406 E C -1.721 174.905 176.600 0.043 0.000 0.880 406 E CA -0.586 55.858 56.400 0.074 0.000 0.762 406 E CB 1.854 31.619 29.700 0.108 0.000 1.180 406 E HN 0.469 nan 8.360 nan 0.000 0.416 407 D N 2.553 122.975 120.400 0.036 0.000 2.374 407 D HA 0.369 5.010 4.640 0.002 0.000 0.239 407 D C -1.153 175.157 176.300 0.017 0.000 0.991 407 D CA -0.382 53.634 54.000 0.026 0.000 0.960 407 D CB 1.606 42.424 40.800 0.029 0.000 1.284 407 D HN 0.373 nan 8.370 nan 0.000 0.512 408 D N 0.835 121.246 120.400 0.019 0.000 2.278 408 D HA 0.446 5.087 4.640 0.002 0.000 0.245 408 D C 0.088 176.392 176.300 0.006 0.000 1.052 408 D CA -0.347 53.660 54.000 0.012 0.000 0.834 408 D CB 1.816 42.640 40.800 0.039 0.000 1.194 408 D HN 0.333 nan 8.370 nan 0.000 0.481 409 I N -1.686 118.876 120.570 -0.014 0.000 2.892 409 I HA 0.709 4.880 4.170 0.002 0.000 0.306 409 I C -1.091 175.015 176.117 -0.018 0.000 1.078 409 I CA -1.182 60.110 61.300 -0.013 0.000 1.032 409 I CB 2.404 40.394 38.000 -0.017 0.000 1.229 409 I HN 0.103 nan 8.210 nan 0.000 0.435 410 V N 5.538 125.448 119.914 -0.007 0.000 2.540 410 V HA 0.499 4.620 4.120 0.002 0.000 0.302 410 V C -0.277 175.817 176.094 0.000 0.000 1.035 410 V CA -0.701 61.594 62.300 -0.007 0.000 0.873 410 V CB 1.773 33.595 31.823 -0.002 0.000 0.992 410 V HN 0.575 nan 8.190 nan 0.000 0.428 411 I N 6.407 126.976 120.570 -0.002 0.000 2.496 411 I HA 0.293 4.464 4.170 0.002 0.000 0.285 411 I C 0.912 177.050 176.117 0.036 0.000 1.080 411 I CA 0.559 61.873 61.300 0.023 0.000 1.404 411 I CB 0.853 38.870 38.000 0.028 0.000 1.403 411 I HN 0.898 nan 8.210 nan 0.000 0.539 412 T N 2.452 117.033 114.554 0.044 0.000 2.841 412 T HA 0.375 4.726 4.350 0.002 0.000 0.276 412 T C 1.023 175.753 174.700 0.049 0.000 1.003 412 T CA -0.667 61.459 62.100 0.042 0.000 0.995 412 T CB 1.768 70.656 68.868 0.034 0.000 1.260 412 T HN 0.457 nan 8.240 nan 0.000 0.581 413 E N 0.708 120.934 120.200 0.042 0.000 2.085 413 E HA -0.117 4.234 4.350 0.002 0.000 0.194 413 E C 2.162 178.786 176.600 0.041 0.000 0.994 413 E CA 2.249 58.674 56.400 0.041 0.000 0.801 413 E CB -0.612 29.106 29.700 0.031 0.000 0.743 413 E HN 0.921 nan 8.360 nan 0.000 0.453 414 T N -4.036 110.541 114.554 0.038 0.000 2.969 414 T HA 0.389 4.740 4.350 0.002 0.000 0.250 414 T C 1.109 175.836 174.700 0.044 0.000 1.021 414 T CA 0.519 62.642 62.100 0.037 0.000 1.003 414 T CB 0.929 69.814 68.868 0.029 0.000 1.040 414 T HN 0.194 nan 8.240 nan 0.000 0.492 415 G N 1.824 110.654 108.800 0.050 0.000 3.454 415 G HA2 0.490 4.451 3.960 0.002 0.000 0.162 415 G HA3 0.490 4.451 3.960 0.002 0.000 0.162 415 G C -1.511 173.431 174.900 0.071 0.000 1.223 415 G CA -0.169 44.968 45.100 0.063 0.000 1.394 415 G HN 0.747 nan 8.290 nan 0.000 0.709 416 N N -0.648 118.091 118.700 0.065 0.000 2.610 416 N HA 0.521 5.262 4.740 0.002 0.000 0.264 416 N C -1.559 173.975 175.510 0.041 0.000 1.348 416 N CA -0.786 52.297 53.050 0.056 0.000 0.819 416 N CB 2.628 41.160 38.487 0.074 0.000 1.521 416 N HN 0.479 nan 8.380 nan 0.000 0.497 417 E N 0.536 120.753 120.200 0.029 0.000 2.165 417 E HA 0.229 4.580 4.350 0.002 0.000 0.266 417 E C -1.225 175.388 176.600 0.020 0.000 0.889 417 E CA -0.734 55.679 56.400 0.022 0.000 0.756 417 E CB 0.827 30.536 29.700 0.015 0.000 1.131 417 E HN 0.552 nan 8.360 nan 0.000 0.411 418 N N 5.066 123.780 118.700 0.023 0.000 2.411 418 N HA 0.092 4.834 4.740 0.002 0.000 0.259 418 N C 0.584 176.104 175.510 0.015 0.000 1.103 418 N CA 0.032 53.095 53.050 0.022 0.000 0.954 418 N CB 0.761 39.264 38.487 0.027 0.000 1.085 418 N HN 0.634 nan 8.380 nan 0.000 0.485 419 L N 2.032 123.263 121.223 0.013 0.000 2.554 419 L HA 0.053 4.394 4.340 0.002 0.000 0.226 419 L C 1.274 178.150 176.870 0.009 0.000 1.137 419 L CA 0.689 55.534 54.840 0.009 0.000 0.863 419 L CB -0.123 41.942 42.059 0.010 0.000 0.985 419 L HN 0.615 nan 8.230 nan 0.000 0.451 420 T N -5.364 109.199 114.554 0.015 0.000 3.231 420 T HA 0.335 4.686 4.350 0.002 0.000 0.292 420 T C 1.251 175.961 174.700 0.017 0.000 1.001 420 T CA 0.315 62.424 62.100 0.015 0.000 0.920 420 T CB 0.691 69.568 68.868 0.015 0.000 1.140 420 T HN 0.091 nan 8.240 nan 0.000 0.525 421 A N 1.915 124.746 122.820 0.019 0.000 2.168 421 A HA 0.150 4.471 4.320 0.002 0.000 0.215 421 A C 2.384 179.982 177.584 0.023 0.000 1.152 421 A CA 1.075 53.125 52.037 0.023 0.000 0.716 421 A CB -0.766 18.247 19.000 0.022 0.000 0.794 421 A HN 0.739 nan 8.150 nan 0.000 0.465 422 S N -0.912 114.800 115.700 0.019 0.000 2.555 422 S HA 0.095 4.566 4.470 0.002 0.000 0.230 422 S C 0.587 175.204 174.600 0.029 0.000 0.978 422 S CA 0.581 58.793 58.200 0.019 0.000 0.934 422 S CB -0.689 62.517 63.200 0.010 0.000 0.766 422 S HN 0.526 nan 8.310 nan 0.000 0.533 423 V N 3.349 123.285 119.914 0.037 0.000 2.427 423 V HA 0.587 4.708 4.120 0.002 0.000 0.286 423 V C 0.175 176.300 176.094 0.051 0.000 1.034 423 V CA -0.940 61.389 62.300 0.049 0.000 0.893 423 V CB 1.435 33.303 31.823 0.074 0.000 0.982 423 V HN 0.423 nan 8.190 nan 0.000 0.452 424 V N 4.874 124.817 119.914 0.049 0.000 2.999 424 V HA 0.435 4.556 4.120 0.002 0.000 0.307 424 V C 0.700 176.853 176.094 0.099 0.000 1.084 424 V CA 0.763 63.098 62.300 0.059 0.000 1.155 424 V CB 0.651 32.499 31.823 0.043 0.000 0.975 424 V HN 1.088 nan 8.190 nan 0.000 0.490 425 K N 0.778 121.250 120.400 0.120 0.000 2.567 425 K HA 0.331 4.652 4.320 0.002 0.000 0.218 425 K C 0.354 177.097 176.600 0.239 0.000 1.440 425 K CA -0.599 55.811 56.287 0.205 0.000 0.995 425 K CB 0.324 32.928 32.500 0.173 0.000 1.186 425 K HN 0.558 nan 8.250 nan 0.000 0.593 426 K N 3.083 123.564 120.400 0.136 0.000 2.412 426 K HA 0.074 4.395 4.320 0.002 0.000 0.281 426 K C -1.871 174.752 176.600 0.038 0.000 1.027 426 K CA -1.499 54.846 56.287 0.098 0.000 0.989 426 K CB 0.826 33.355 32.500 0.049 0.000 0.935 426 K HN -0.088 nan 8.250 nan 0.000 0.475 427 P HA -0.270 nan 4.420 nan 0.000 0.216 427 P C 1.011 178.303 177.300 -0.013 0.000 1.153 427 P CA 1.500 64.442 63.100 -0.264 0.000 0.858 427 P CB 0.155 31.411 31.700 -0.740 0.000 0.789 428 E N 1.114 121.300 120.200 -0.024 0.000 2.150 428 E HA -0.204 4.147 4.350 0.002 0.000 0.193 428 E C 1.656 178.273 176.600 0.029 0.000 0.985 428 E CA 1.275 57.684 56.400 0.014 0.000 0.814 428 E CB -0.904 28.796 29.700 -0.001 0.000 0.752 428 E HN 0.367 nan 8.360 nan 0.000 0.466 429 E N 0.589 120.806 120.200 0.028 0.000 2.152 429 E HA -0.000 4.351 4.350 0.002 0.000 0.192 429 E C 2.347 178.965 176.600 0.029 0.000 0.983 429 E CA 0.660 57.076 56.400 0.027 0.000 0.818 429 E CB -0.086 29.632 29.700 0.030 0.000 0.758 429 E HN 0.303 nan 8.360 nan 0.000 0.467 430 I N 1.478 122.080 120.570 0.054 0.000 2.179 430 I HA -0.267 3.904 4.170 0.002 0.000 0.242 430 I C 2.298 178.427 176.117 0.020 0.000 1.088 430 I CA 1.266 62.592 61.300 0.043 0.000 1.357 430 I CB -0.217 37.860 38.000 0.128 0.000 1.051 430 I HN 0.088 nan 8.210 nan 0.000 0.409 431 E N 0.913 121.153 120.200 0.066 0.000 2.051 431 E HA -0.233 4.118 4.350 0.002 0.000 0.192 431 E C 2.345 178.952 176.600 0.010 0.000 0.991 431 E CA 1.391 57.816 56.400 0.041 0.000 0.799 431 E CB -0.210 29.538 29.700 0.079 0.000 0.748 431 E HN 0.523 nan 8.360 nan 0.000 0.449 432 A N 1.271 124.099 122.820 0.013 0.000 1.933 432 A HA -0.163 4.158 4.320 0.002 0.000 0.218 432 A C 2.183 179.761 177.584 -0.010 0.000 1.175 432 A CA 0.973 53.011 52.037 0.002 0.000 0.628 432 A CB -0.531 18.473 19.000 0.006 0.000 0.814 432 A HN 0.211 nan 8.150 nan 0.000 0.444 433 L N -0.652 120.561 121.223 -0.018 0.000 2.017 433 L HA -0.161 4.180 4.340 0.002 0.000 0.208 433 L C 2.572 179.413 176.870 -0.049 0.000 1.073 433 L CA 2.146 56.966 54.840 -0.034 0.000 0.745 433 L CB -0.335 41.694 42.059 -0.049 0.000 0.894 433 L HN 0.443 nan 8.230 nan 0.000 0.432 434 M N -2.216 117.348 119.600 -0.059 0.000 2.099 434 M HA -0.184 4.297 4.480 0.002 0.000 0.262 434 M C 2.144 178.421 176.300 -0.037 0.000 1.067 434 M CA 1.431 56.694 55.300 -0.063 0.000 1.124 434 M CB -0.414 32.144 32.600 -0.070 0.000 1.353 434 M HN 0.124 nan 8.290 nan 0.000 0.410 435 V N 0.777 120.676 119.914 -0.025 0.000 2.282 435 V HA -0.323 3.798 4.120 0.002 0.000 0.249 435 V C 2.660 178.744 176.094 -0.017 0.000 1.057 435 V CA 2.248 64.538 62.300 -0.017 0.000 1.032 435 V CB -1.206 30.611 31.823 -0.009 0.000 0.645 435 V HN 0.551 nan 8.190 nan 0.000 0.447 436 A N -0.333 122.477 122.820 -0.017 0.000 1.902 436 A HA -0.108 4.213 4.320 0.002 0.000 0.217 436 A C 2.396 179.969 177.584 -0.018 0.000 1.181 436 A CA 2.103 54.132 52.037 -0.015 0.000 0.623 436 A CB -0.758 18.235 19.000 -0.013 0.000 0.818 436 A HN 0.606 nan 8.150 nan 0.000 0.443 437 A N -0.379 122.426 122.820 -0.025 0.000 1.930 437 A HA -0.114 4.207 4.320 0.002 0.000 0.217 437 A C 2.184 179.753 177.584 -0.025 0.000 1.175 437 A CA 1.488 53.509 52.037 -0.027 0.000 0.627 437 A CB -0.364 18.613 19.000 -0.038 0.000 0.815 437 A HN 0.523 nan 8.150 nan 0.000 0.443 438 R N -0.444 120.041 120.500 -0.024 0.000 2.236 438 R HA 0.046 4.387 4.340 0.002 0.000 0.208 438 R C 1.879 178.168 176.300 -0.018 0.000 1.036 438 R CA 0.901 56.988 56.100 -0.022 0.000 1.001 438 R CB -0.058 30.229 30.300 -0.022 0.000 0.896 438 R HN 0.473 nan 8.270 nan 0.000 0.464 439 K N 0.077 120.468 120.400 -0.015 0.000 2.155 439 K HA -0.032 4.289 4.320 0.002 0.000 0.203 439 K C 1.088 177.681 176.600 -0.012 0.000 1.052 439 K CA 1.441 57.720 56.287 -0.012 0.000 0.948 439 K CB 0.295 32.789 32.500 -0.010 0.000 0.728 439 K HN 0.172 nan 8.250 nan 0.000 0.448 440 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 440 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 440 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 440 Q CB 0.000 nan 28.738 nan 0.000 1.108 440 Q HN 0.000 nan 8.270 nan 0.000 0.481