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 1fdv_1_C DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT AFMEKVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA LSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 R N -0.957 119.537 120.500 -0.011 0.000 2.437 2 R HA 0.317 4.657 4.340 -0.000 0.000 0.184 2 R C -0.176 176.139 176.300 0.026 0.000 0.850 2 R CA 1.439 57.539 56.100 -0.001 0.000 1.073 2 R CB 0.046 30.334 30.300 -0.021 0.000 1.336 2 R HN 0.654 nan 8.270 nan 0.000 0.640 3 T N 1.620 116.187 114.554 0.022 0.000 2.729 3 T HA 0.367 4.716 4.350 -0.000 0.000 0.296 3 T C -0.393 174.429 174.700 0.204 0.000 0.928 3 T CA -0.344 61.827 62.100 0.119 0.000 1.045 3 T CB 1.358 70.335 68.868 0.183 0.000 0.902 3 T HN -0.169 nan 8.240 nan 0.000 0.500 4 V N 4.597 124.611 119.914 0.167 0.000 2.465 4 V HA 0.386 4.505 4.120 -0.000 0.000 0.279 4 V C 0.296 176.481 176.094 0.151 0.000 1.045 4 V CA -0.689 61.721 62.300 0.184 0.000 0.938 4 V CB 1.218 33.169 31.823 0.214 0.000 0.986 4 V HN 0.624 nan 8.190 nan 0.000 0.467 5 V N 5.847 125.836 119.914 0.124 0.000 2.628 5 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 5 V C -0.435 175.679 176.094 0.033 0.000 1.045 5 V CA -0.634 61.677 62.300 0.018 0.000 0.905 5 V CB 1.962 33.724 31.823 -0.102 0.000 0.997 5 V HN 0.730 nan 8.190 nan 0.000 0.436 6 L N 5.652 126.833 121.223 -0.070 0.000 2.343 6 L HA 0.645 4.985 4.340 -0.000 0.000 0.278 6 L C -0.879 175.890 176.870 -0.169 0.000 0.996 6 L CA 0.011 54.785 54.840 -0.110 0.000 0.831 6 L CB 1.079 42.968 42.059 -0.284 0.000 1.232 6 L HN 0.534 nan 8.230 nan 0.000 0.413 7 I N 3.243 123.732 120.570 -0.135 0.000 2.441 7 I HA 0.414 4.584 4.170 -0.000 0.000 0.295 7 I C 0.169 176.211 176.117 -0.124 0.000 0.994 7 I CA -0.638 60.564 61.300 -0.164 0.000 1.144 7 I CB 2.115 39.993 38.000 -0.202 0.000 1.314 7 I HN 0.534 nan 8.210 nan 0.000 0.445 8 T N 0.816 115.304 114.554 -0.110 0.000 2.882 8 T HA 0.569 4.919 4.350 -0.000 0.000 0.287 8 T C 0.734 175.399 174.700 -0.058 0.000 0.992 8 T CA -0.094 61.968 62.100 -0.064 0.000 1.076 8 T CB 1.517 70.364 68.868 -0.036 0.000 0.961 8 T HN 1.131 nan 8.240 nan 0.000 0.490 9 G N 1.073 109.853 108.800 -0.034 0.000 2.204 9 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 9 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 9 G C 0.484 175.354 174.900 -0.049 0.000 1.062 9 G CA -0.238 44.848 45.100 -0.023 0.000 0.798 9 G HN 1.081 nan 8.290 nan 0.000 0.496 10 C N 0.810 120.067 119.300 -0.071 0.000 2.613 10 C HA 0.303 4.762 4.460 -0.000 0.000 0.273 10 C C 2.674 177.608 174.990 -0.093 0.000 1.304 10 C CA 0.572 59.528 59.018 -0.104 0.000 1.702 10 C CB -1.200 26.451 27.740 -0.148 0.000 1.792 10 C HN 0.730 nan 8.230 nan 0.000 0.588 11 S N 1.950 117.621 115.700 -0.049 0.000 2.382 11 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 11 S C 0.885 175.463 174.600 -0.038 0.000 1.027 11 S CA 1.269 59.447 58.200 -0.036 0.000 0.991 11 S CB -0.331 62.867 63.200 -0.002 0.000 0.823 11 S HN 0.827 nan 8.310 nan 0.000 0.469 12 S N -1.287 114.401 115.700 -0.019 0.000 2.672 12 S HA 0.698 5.168 4.470 -0.000 0.000 0.271 12 S C 0.311 174.938 174.600 0.045 0.000 1.171 12 S CA -0.533 57.669 58.200 0.004 0.000 0.817 12 S CB 0.814 64.041 63.200 0.045 0.000 1.150 12 S HN 1.352 nan 8.310 nan 0.000 0.478 13 G N 0.967 109.845 108.800 0.130 0.000 2.566 13 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.280 13 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.280 13 G C 0.586 175.590 174.900 0.174 0.000 1.225 13 G CA 0.203 45.404 45.100 0.169 0.000 0.966 13 G HN 1.150 nan 8.290 nan 0.000 0.560 14 I N 2.079 122.672 120.570 0.038 0.000 2.264 14 I HA -0.084 4.085 4.170 -0.000 0.000 0.248 14 I C 3.095 179.156 176.117 -0.094 0.000 1.111 14 I CA 2.444 63.728 61.300 -0.026 0.000 1.382 14 I CB -2.244 35.717 38.000 -0.066 0.000 1.060 14 I HN 0.745 nan 8.210 nan 0.000 0.418 15 G N 0.831 109.573 108.800 -0.097 0.000 2.404 15 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 15 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 15 G C 1.868 176.680 174.900 -0.147 0.000 1.174 15 G CA 0.702 45.714 45.100 -0.146 0.000 0.780 15 G HN 0.404 nan 8.290 nan 0.000 0.537 16 L N -0.493 120.656 121.223 -0.123 0.000 1.994 16 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 16 L C 2.829 179.545 176.870 -0.256 0.000 1.071 16 L CA 1.720 56.430 54.840 -0.218 0.000 0.745 16 L CB -0.418 41.491 42.059 -0.249 0.000 0.892 16 L HN 0.251 nan 8.230 nan 0.000 0.431 17 H N -0.559 118.438 119.070 -0.121 0.000 2.290 17 H HA -0.218 4.338 4.556 -0.000 0.000 0.298 17 H C 2.209 177.443 175.328 -0.157 0.000 1.087 17 H CA 2.027 58.007 56.048 -0.115 0.000 1.291 17 H CB -0.411 29.305 29.762 -0.077 0.000 1.369 17 H HN 0.325 nan 8.280 nan 0.000 0.492 18 L N 1.243 122.401 121.223 -0.108 0.000 1.990 18 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 18 L C 2.647 179.385 176.870 -0.220 0.000 1.072 18 L CA 2.022 56.725 54.840 -0.228 0.000 0.755 18 L CB -1.272 40.514 42.059 -0.455 0.000 0.889 18 L HN 0.239 nan 8.230 nan 0.000 0.432 19 A N -0.586 122.093 122.820 -0.235 0.000 1.873 19 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 19 A C 2.352 179.812 177.584 -0.207 0.000 1.269 19 A CA 3.929 55.825 52.037 -0.234 0.000 0.671 19 A CB -1.720 17.135 19.000 -0.242 0.000 0.842 19 A HN 0.699 nan 8.150 nan 0.000 0.460 20 V N -1.806 117.991 119.914 -0.195 0.000 2.548 20 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 20 V C 2.394 178.431 176.094 -0.095 0.000 1.055 20 V CA 2.429 64.635 62.300 -0.157 0.000 1.065 20 V CB -1.100 30.627 31.823 -0.161 0.000 0.681 20 V HN 0.577 nan 8.190 nan 0.000 0.462 21 R N 0.971 121.423 120.500 -0.080 0.000 2.097 21 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 21 R C 2.161 178.436 176.300 -0.042 0.000 1.135 21 R CA 2.523 58.599 56.100 -0.040 0.000 0.934 21 R CB -1.039 29.240 30.300 -0.034 0.000 0.846 21 R HN 0.567 nan 8.270 nan 0.000 0.431 22 L N 0.045 121.193 121.223 -0.124 0.000 1.978 22 L HA -0.232 4.108 4.340 -0.000 0.000 0.218 22 L C 2.627 179.500 176.870 0.005 0.000 1.075 22 L CA 1.792 56.530 54.840 -0.170 0.000 0.767 22 L CB -0.755 41.048 42.059 -0.428 0.000 0.890 22 L HN 0.461 nan 8.230 nan 0.000 0.434 23 A N -0.545 122.247 122.820 -0.047 0.000 2.067 23 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 23 A C 2.219 179.817 177.584 0.023 0.000 1.158 23 A CA 1.704 53.737 52.037 -0.006 0.000 0.661 23 A CB -0.458 18.500 19.000 -0.071 0.000 0.801 23 A HN 0.545 nan 8.150 nan 0.000 0.452 24 S N -0.455 115.256 115.700 0.018 0.000 2.540 24 S HA 0.079 4.549 4.470 -0.000 0.000 0.218 24 S C 0.341 174.969 174.600 0.048 0.000 0.977 24 S CA -0.206 58.010 58.200 0.026 0.000 0.918 24 S CB -0.261 62.946 63.200 0.011 0.000 0.806 24 S HN 0.560 nan 8.310 nan 0.000 0.496 25 D N 3.412 123.865 120.400 0.087 0.000 2.487 25 D HA 0.038 4.678 4.640 -0.000 0.000 0.243 25 D C -1.352 174.981 176.300 0.055 0.000 1.154 25 D CA -1.149 52.911 54.000 0.100 0.000 0.876 25 D CB 1.121 42.042 40.800 0.202 0.000 1.161 25 D HN -0.023 nan 8.370 nan 0.000 0.478 26 P HA -0.281 nan 4.420 nan 0.000 0.222 26 P C 1.400 178.699 177.300 -0.002 0.000 1.157 26 P CA 2.010 65.119 63.100 0.016 0.000 0.905 26 P CB -0.178 31.530 31.700 0.014 0.000 0.792 27 S N -1.340 114.350 115.700 -0.016 0.000 2.469 27 S HA -0.194 4.276 4.470 -0.000 0.000 0.238 27 S C 0.989 175.543 174.600 -0.077 0.000 0.998 27 S CA 0.606 58.772 58.200 -0.057 0.000 0.957 27 S CB -1.294 61.847 63.200 -0.098 0.000 0.764 27 S HN 0.330 nan 8.310 nan 0.000 0.514 28 Q N 0.652 120.425 119.800 -0.044 0.000 2.423 28 Q HA -0.181 4.159 4.340 -0.000 0.000 0.332 28 Q C 0.653 176.590 176.000 -0.106 0.000 1.355 28 Q CA 0.608 56.387 55.803 -0.040 0.000 0.947 28 Q CB -2.274 26.453 28.738 -0.019 0.000 1.189 28 Q HN 0.845 nan 8.270 nan 0.000 0.418 29 S N -1.305 114.246 115.700 -0.248 0.000 2.475 29 S HA 0.143 4.613 4.470 -0.000 0.000 0.224 29 S C 0.299 174.692 174.600 -0.345 0.000 1.042 29 S CA 0.101 58.072 58.200 -0.381 0.000 0.935 29 S CB 0.238 63.105 63.200 -0.557 0.000 0.801 29 S HN 0.355 nan 8.310 nan 0.000 0.509 30 F N 2.730 122.670 119.950 -0.017 0.000 2.399 30 F HA 0.625 5.152 4.527 -0.000 0.000 0.334 30 F C 0.083 175.859 175.800 -0.040 0.000 1.097 30 F CA -1.434 56.552 58.000 -0.022 0.000 1.076 30 F CB 0.904 39.885 39.000 -0.032 0.000 1.162 30 F HN -0.120 nan 8.300 nan 0.000 0.495 31 K N 1.903 122.393 120.400 0.150 0.000 2.265 31 K HA 0.643 4.963 4.320 -0.000 0.000 0.267 31 K C -1.772 174.800 176.600 -0.047 0.000 0.994 31 K CA -0.403 55.890 56.287 0.010 0.000 0.860 31 K CB 1.407 33.884 32.500 -0.038 0.000 1.099 31 K HN 0.488 nan 8.250 nan 0.000 0.448 32 V N 5.431 125.269 119.914 -0.127 0.000 2.394 32 V HA 0.270 4.390 4.120 -0.000 0.000 0.282 32 V C -0.948 174.979 176.094 -0.278 0.000 1.031 32 V CA -0.628 61.579 62.300 -0.155 0.000 0.881 32 V CB 0.542 32.273 31.823 -0.153 0.000 0.982 32 V HN 0.692 nan 8.190 nan 0.000 0.451 33 Y N 3.398 123.659 120.300 -0.066 0.000 2.700 33 Y HA 0.553 5.103 4.550 -0.000 0.000 0.333 33 Y C 0.745 176.585 175.900 -0.100 0.000 1.036 33 Y CA -0.504 57.563 58.100 -0.056 0.000 1.287 33 Y CB 1.054 39.491 38.460 -0.038 0.000 1.132 33 Y HN 0.685 nan 8.280 nan 0.000 0.510 34 A N 3.009 125.809 122.820 -0.033 0.000 2.527 34 A HA 0.403 4.723 4.320 -0.000 0.000 0.313 34 A C 0.497 178.058 177.584 -0.037 0.000 1.410 34 A CA -0.422 51.558 52.037 -0.095 0.000 1.060 34 A CB -0.598 18.278 19.000 -0.206 0.000 1.137 34 A HN 0.617 nan 8.150 nan 0.000 0.542 35 T N 0.691 115.233 114.554 -0.020 0.000 2.907 35 T HA 0.708 5.058 4.350 -0.000 0.000 0.284 35 T C -0.324 174.370 174.700 -0.011 0.000 1.004 35 T CA -0.523 61.583 62.100 0.009 0.000 1.063 35 T CB 0.764 69.648 68.868 0.027 0.000 0.992 35 T HN 0.274 nan 8.240 nan 0.000 0.483 36 L N 2.047 123.275 121.223 0.009 0.000 2.341 36 L HA 0.598 4.938 4.340 -0.000 0.000 0.267 36 L C 1.695 178.579 176.870 0.024 0.000 1.009 36 L CA -0.996 53.849 54.840 0.009 0.000 0.819 36 L CB 1.950 44.016 42.059 0.011 0.000 1.323 36 L HN 0.720 nan 8.230 nan 0.000 0.425 37 R N 0.527 121.042 120.500 0.024 0.000 2.075 37 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 37 R C -0.343 175.976 176.300 0.031 0.000 1.114 37 R CA 1.199 57.317 56.100 0.029 0.000 0.972 37 R CB 0.272 30.590 30.300 0.030 0.000 0.869 37 R HN 0.782 nan 8.270 nan 0.000 0.437 38 D N 0.076 120.493 120.400 0.030 0.000 2.420 38 D HA 0.115 4.755 4.640 -0.000 0.000 0.255 38 D C 1.004 177.327 176.300 0.037 0.000 1.185 38 D CA -0.247 53.772 54.000 0.031 0.000 0.904 38 D CB 0.906 41.723 40.800 0.027 0.000 1.102 38 D HN 0.066 nan 8.370 nan 0.000 0.534 39 L N 3.103 124.353 121.223 0.046 0.000 2.151 39 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 39 L C 2.482 179.390 176.870 0.064 0.000 1.084 39 L CA 1.535 56.413 54.840 0.062 0.000 0.764 39 L CB -0.423 41.679 42.059 0.071 0.000 0.891 39 L HN 0.546 nan 8.230 nan 0.000 0.435 40 K N 0.045 120.474 120.400 0.048 0.000 2.173 40 K HA -0.220 4.099 4.320 -0.000 0.000 0.207 40 K C 1.389 178.017 176.600 0.047 0.000 1.046 40 K CA 2.026 58.339 56.287 0.043 0.000 0.929 40 K CB -0.242 32.277 32.500 0.032 0.000 0.720 40 K HN 0.251 nan 8.250 nan 0.000 0.453 41 T N 1.337 115.918 114.554 0.044 0.000 3.169 41 T HA -0.030 4.320 4.350 -0.000 0.000 0.250 41 T C 1.139 175.867 174.700 0.047 0.000 1.111 41 T CA 0.605 62.729 62.100 0.040 0.000 1.010 41 T CB 0.131 69.016 68.868 0.028 0.000 0.984 41 T HN 0.568 nan 8.240 nan 0.000 0.537 42 Q N 0.828 120.676 119.800 0.080 0.000 2.482 42 Q HA 0.152 4.492 4.340 -0.000 0.000 0.209 42 Q C 2.193 178.305 176.000 0.186 0.000 0.961 42 Q CA 0.724 56.597 55.803 0.117 0.000 0.945 42 Q CB -0.461 28.399 28.738 0.204 0.000 1.012 42 Q HN 0.403 nan 8.270 nan 0.000 0.515 43 G N 1.748 110.637 108.800 0.148 0.000 2.480 43 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 43 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 43 G C 1.475 176.449 174.900 0.123 0.000 1.200 43 G CA 0.715 45.911 45.100 0.160 0.000 0.782 43 G HN 0.285 nan 8.290 nan 0.000 0.554 44 R N -0.522 120.009 120.500 0.051 0.000 2.136 44 R HA -0.097 4.243 4.340 -0.000 0.000 0.242 44 R C 2.497 178.769 176.300 -0.046 0.000 1.131 44 R CA 1.589 57.691 56.100 0.003 0.000 0.937 44 R CB -0.702 29.590 30.300 -0.014 0.000 0.863 44 R HN 0.333 nan 8.270 nan 0.000 0.435 45 L N -0.254 120.903 121.223 -0.109 0.000 2.127 45 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 45 L C 1.729 178.422 176.870 -0.295 0.000 1.089 45 L CA 1.823 56.511 54.840 -0.253 0.000 0.757 45 L CB -0.690 41.158 42.059 -0.353 0.000 0.899 45 L HN 0.361 nan 8.230 nan 0.000 0.434 46 W N 0.776 122.049 121.300 -0.045 0.000 2.408 46 W HA -0.235 4.425 4.660 -0.000 0.000 0.311 46 W C 2.619 179.116 176.519 -0.037 0.000 1.190 46 W CA 1.267 58.589 57.345 -0.038 0.000 1.321 46 W CB -0.202 29.241 29.460 -0.027 0.000 1.143 46 W HN 0.255 nan 8.180 nan 0.000 0.501 47 E N 0.600 120.922 120.200 0.203 0.000 2.114 47 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 47 E C 2.049 178.681 176.600 0.053 0.000 1.008 47 E CA 2.241 58.706 56.400 0.108 0.000 0.810 47 E CB -0.379 29.363 29.700 0.071 0.000 0.739 47 E HN 0.166 nan 8.360 nan 0.000 0.456 48 A N 0.797 123.612 122.820 -0.008 0.000 1.897 48 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 48 A C 2.455 180.010 177.584 -0.049 0.000 1.181 48 A CA 1.520 53.523 52.037 -0.056 0.000 0.620 48 A CB -0.874 18.040 19.000 -0.144 0.000 0.821 48 A HN 0.447 nan 8.150 nan 0.000 0.443 49 A N 0.122 122.899 122.820 -0.072 0.000 1.883 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 49 A C 2.259 179.865 177.584 0.038 0.000 1.186 49 A CA 1.562 53.563 52.037 -0.061 0.000 0.624 49 A CB -0.548 18.359 19.000 -0.156 0.000 0.822 49 A HN 0.461 nan 8.150 nan 0.000 0.444 50 R N -0.591 119.974 120.500 0.109 0.000 2.094 50 R HA -0.197 4.142 4.340 -0.000 0.000 0.239 50 R C 2.474 178.806 176.300 0.053 0.000 1.137 50 R CA 1.531 57.693 56.100 0.104 0.000 0.943 50 R CB -1.116 29.255 30.300 0.119 0.000 0.850 50 R HN 0.537 nan 8.270 nan 0.000 0.433 51 A N 0.797 123.639 122.820 0.037 0.000 1.997 51 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 51 A C 1.670 179.264 177.584 0.018 0.000 1.172 51 A CA 1.370 53.420 52.037 0.022 0.000 0.645 51 A CB -0.204 18.803 19.000 0.012 0.000 0.813 51 A HN 0.152 nan 8.150 nan 0.000 0.454 52 L N -1.979 119.251 121.223 0.012 0.000 2.928 52 L HA 0.512 4.852 4.340 -0.000 0.000 0.246 52 L C 1.340 178.221 176.870 0.017 0.000 1.239 52 L CA 0.610 55.457 54.840 0.011 0.000 1.035 52 L CB -0.394 41.666 42.059 0.001 0.000 1.360 52 L HN 0.702 nan 8.230 nan 0.000 0.529 53 A N -2.226 120.610 122.820 0.026 0.000 2.945 53 A HA -0.281 4.039 4.320 -0.000 0.000 0.263 53 A C 1.087 178.691 177.584 0.033 0.000 1.293 53 A CA 0.782 52.836 52.037 0.029 0.000 0.944 53 A CB -2.815 16.198 19.000 0.022 0.000 1.093 53 A HN 0.381 nan 8.150 nan 0.000 0.786 54 C N 1.425 120.745 119.300 0.033 0.000 2.421 54 C HA 0.332 4.792 4.460 -0.000 0.000 0.401 54 C C -0.947 174.074 174.990 0.052 0.000 1.493 54 C CA 0.060 59.097 59.018 0.032 0.000 1.416 54 C CB -1.111 26.637 27.740 0.014 0.000 2.451 54 C HN 0.588 nan 8.230 nan 0.000 0.624 55 P HA 0.090 nan 4.420 nan 0.000 0.267 55 P C -2.370 174.961 177.300 0.051 0.000 1.195 55 P CA -0.574 62.548 63.100 0.036 0.000 0.773 55 P CB -0.102 31.612 31.700 0.024 0.000 0.837 56 P HA 0.227 nan 4.420 nan 0.000 0.295 56 P C 0.377 177.703 177.300 0.044 0.000 1.354 56 P CA 0.007 63.143 63.100 0.061 0.000 0.814 56 P CB 0.545 32.268 31.700 0.039 0.000 0.935 57 G N 2.174 111.007 108.800 0.054 0.000 2.370 57 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.174 57 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.174 57 G C 1.144 176.043 174.900 -0.002 0.000 1.002 57 G CA 0.053 45.168 45.100 0.026 0.000 0.730 57 G HN 0.405 nan 8.290 nan 0.000 0.497 58 S N -0.667 115.039 115.700 0.009 0.000 2.428 58 S HA 0.421 4.891 4.470 -0.000 0.000 0.230 58 S C 0.674 175.231 174.600 -0.073 0.000 1.014 58 S CA 1.377 59.569 58.200 -0.013 0.000 0.957 58 S CB -0.100 63.105 63.200 0.009 0.000 0.784 58 S HN 1.378 nan 8.310 nan 0.000 0.499 59 L N -0.108 121.076 121.223 -0.065 0.000 2.556 59 L HA 0.619 4.959 4.340 -0.000 0.000 0.257 59 L C -2.009 174.838 176.870 -0.040 0.000 0.955 59 L CA -0.487 54.261 54.840 -0.153 0.000 0.850 59 L CB 1.859 43.781 42.059 -0.227 0.000 1.398 59 L HN -0.148 nan 8.230 nan 0.000 0.412 60 E N 1.624 121.753 120.200 -0.117 0.000 2.331 60 E HA 0.474 4.824 4.350 -0.000 0.000 0.275 60 E C -1.355 175.276 176.600 0.052 0.000 0.895 60 E CA -0.824 55.613 56.400 0.063 0.000 0.753 60 E CB 2.462 32.144 29.700 -0.030 0.000 1.216 60 E HN 0.769 nan 8.360 nan 0.000 0.434 61 T N 0.090 114.748 114.554 0.173 0.000 2.929 61 T HA 0.755 5.105 4.350 -0.000 0.000 0.284 61 T C -0.209 174.585 174.700 0.158 0.000 1.014 61 T CA -0.631 61.534 62.100 0.109 0.000 1.051 61 T CB 0.620 69.548 68.868 0.099 0.000 1.028 61 T HN 0.316 nan 8.240 nan 0.000 0.485 62 L N 0.898 122.201 121.223 0.132 0.000 2.303 62 L HA 0.597 4.937 4.340 -0.000 0.000 0.256 62 L C -0.176 176.745 176.870 0.085 0.000 1.034 62 L CA -1.276 53.640 54.840 0.126 0.000 0.832 62 L CB 1.966 44.109 42.059 0.140 0.000 1.403 62 L HN 0.571 nan 8.230 nan 0.000 0.419 63 Q N 2.183 122.027 119.800 0.072 0.000 2.314 63 Q HA 0.545 4.885 4.340 -0.000 0.000 0.259 63 Q C -1.768 174.263 176.000 0.052 0.000 0.951 63 Q CA -0.313 55.524 55.803 0.056 0.000 0.909 63 Q CB 1.609 30.377 28.738 0.050 0.000 1.236 63 Q HN 0.617 nan 8.270 nan 0.000 0.444 64 L N 4.197 125.448 121.223 0.047 0.000 2.439 64 L HA 0.383 4.723 4.340 -0.000 0.000 0.270 64 L C -1.337 175.558 176.870 0.041 0.000 0.972 64 L CA -0.499 54.370 54.840 0.048 0.000 0.836 64 L CB 1.960 44.051 42.059 0.053 0.000 1.255 64 L HN 0.538 nan 8.230 nan 0.000 0.404 65 D N 3.133 123.558 120.400 0.041 0.000 2.441 65 D HA 0.154 4.794 4.640 -0.000 0.000 0.231 65 D C 1.030 177.354 176.300 0.040 0.000 1.073 65 D CA -0.376 53.646 54.000 0.037 0.000 0.850 65 D CB 2.030 42.849 40.800 0.031 0.000 1.062 65 D HN 0.375 nan 8.370 nan 0.000 0.524 66 V N 3.219 123.159 119.914 0.043 0.000 2.568 66 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 66 V C 2.007 178.125 176.094 0.040 0.000 1.072 66 V CA 1.259 63.586 62.300 0.046 0.000 1.084 66 V CB -0.509 31.342 31.823 0.047 0.000 0.676 66 V HN 0.407 nan 8.190 nan 0.000 0.469 67 R N 0.556 121.077 120.500 0.036 0.000 2.148 67 R HA -0.024 4.315 4.340 -0.000 0.000 0.227 67 R C 0.767 177.083 176.300 0.025 0.000 1.103 67 R CA 1.220 57.339 56.100 0.030 0.000 0.983 67 R CB -0.181 30.136 30.300 0.028 0.000 0.874 67 R HN 0.616 nan 8.270 nan 0.000 0.451 68 D N -0.475 119.941 120.400 0.026 0.000 2.359 68 D HA 0.105 4.745 4.640 -0.000 0.000 0.230 68 D C 0.319 176.631 176.300 0.019 0.000 1.118 68 D CA 0.033 54.046 54.000 0.021 0.000 0.844 68 D CB 1.497 42.309 40.800 0.020 0.000 1.059 68 D HN -0.192 nan 8.370 nan 0.000 0.493 69 S N 3.401 119.109 115.700 0.013 0.000 2.365 69 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 69 S C 1.669 176.269 174.600 -0.000 0.000 1.039 69 S CA 1.250 59.453 58.200 0.005 0.000 1.033 69 S CB 0.051 63.250 63.200 -0.001 0.000 0.887 69 S HN 0.569 nan 8.310 nan 0.000 0.447 70 K N 0.783 121.183 120.400 0.000 0.000 2.032 70 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 70 K C 2.437 179.039 176.600 0.003 0.000 1.048 70 K CA 1.392 57.677 56.287 -0.003 0.000 0.927 70 K CB -0.610 31.890 32.500 -0.000 0.000 0.712 70 K HN 0.245 nan 8.250 nan 0.000 0.441 71 S N 1.005 116.713 115.700 0.014 0.000 2.380 71 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 71 S C 2.080 176.699 174.600 0.031 0.000 1.043 71 S CA 1.576 59.791 58.200 0.024 0.000 1.038 71 S CB -0.298 62.921 63.200 0.031 0.000 0.872 71 S HN 0.162 nan 8.310 nan 0.000 0.456 72 V N 1.976 121.909 119.914 0.032 0.000 2.270 72 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 72 V C 2.850 178.940 176.094 -0.006 0.000 1.043 72 V CA 1.718 64.048 62.300 0.051 0.000 1.014 72 V CB -1.576 30.287 31.823 0.065 0.000 0.645 72 V HN 0.605 nan 8.190 nan 0.000 0.447 73 A N 0.355 123.143 122.820 -0.054 0.000 1.892 73 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 73 A C 2.471 180.015 177.584 -0.067 0.000 1.188 73 A CA 2.589 54.563 52.037 -0.105 0.000 0.631 73 A CB -1.084 17.864 19.000 -0.087 0.000 0.822 73 A HN 0.628 nan 8.150 nan 0.000 0.447 74 A N -0.033 122.772 122.820 -0.026 0.000 1.863 74 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 74 A C 2.593 180.181 177.584 0.006 0.000 1.233 74 A CA 3.423 55.456 52.037 -0.006 0.000 0.655 74 A CB -1.549 17.457 19.000 0.009 0.000 0.839 74 A HN 1.437 nan 8.150 nan 0.000 0.454 75 A N -0.801 122.042 122.820 0.037 0.000 1.859 75 A HA -0.326 3.993 4.320 -0.000 0.000 0.218 75 A C 2.147 179.756 177.584 0.041 0.000 1.242 75 A CA 3.055 55.130 52.037 0.063 0.000 0.661 75 A CB -0.973 18.103 19.000 0.127 0.000 0.842 75 A HN 0.645 nan 8.150 nan 0.000 0.455 76 R N -0.290 120.260 120.500 0.084 0.000 2.261 76 R HA -0.304 4.036 4.340 -0.000 0.000 0.252 76 R C 2.060 178.319 176.300 -0.070 0.000 1.116 76 R CA 2.646 58.730 56.100 -0.026 0.000 0.942 76 R CB -0.577 29.469 30.300 -0.424 0.000 0.932 76 R HN 0.776 nan 8.270 nan 0.000 0.441 77 E N -0.890 119.265 120.200 -0.074 0.000 2.209 77 E HA -0.170 4.179 4.350 -0.000 0.000 0.196 77 E C 1.767 178.345 176.600 -0.037 0.000 0.993 77 E CA 0.734 57.102 56.400 -0.054 0.000 0.819 77 E CB 0.020 29.695 29.700 -0.041 0.000 0.745 77 E HN 0.264 nan 8.360 nan 0.000 0.477 78 R N 0.539 121.016 120.500 -0.038 0.000 2.323 78 R HA 0.061 4.401 4.340 -0.000 0.000 0.198 78 R C 0.095 176.336 176.300 -0.098 0.000 0.988 78 R CA 0.152 56.241 56.100 -0.018 0.000 1.041 78 R CB -0.073 30.244 30.300 0.028 0.000 0.926 78 R HN 0.008 nan 8.270 nan 0.000 0.476 79 V N 2.645 122.439 119.914 -0.199 0.000 2.338 79 V HA -0.035 4.085 4.120 -0.000 0.000 0.255 79 V C 1.961 178.020 176.094 -0.058 0.000 1.082 79 V CA 0.278 62.370 62.300 -0.346 0.000 0.951 79 V CB 0.767 32.332 31.823 -0.430 0.000 1.102 79 V HN 0.358 nan 8.190 nan 0.000 0.489 80 T N 2.505 117.106 114.554 0.078 0.000 2.699 80 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 80 T C 1.450 176.203 174.700 0.088 0.000 1.036 80 T CA 2.060 64.222 62.100 0.102 0.000 1.147 80 T CB -0.026 68.923 68.868 0.135 0.000 0.862 80 T HN 0.612 nan 8.240 nan 0.000 0.446 81 E N 1.262 121.531 120.200 0.115 0.000 2.204 81 E HA 0.232 4.582 4.350 -0.000 0.000 0.195 81 E C 1.596 178.235 176.600 0.065 0.000 0.990 81 E CA 0.955 57.411 56.400 0.094 0.000 0.821 81 E CB -0.778 28.994 29.700 0.120 0.000 0.750 81 E HN 0.789 nan 8.360 nan 0.000 0.477 82 G N 0.942 109.774 108.800 0.053 0.000 2.255 82 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.239 82 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.239 82 G C -0.175 174.754 174.900 0.049 0.000 1.083 82 G CA 0.184 45.306 45.100 0.036 0.000 0.826 82 G HN 0.369 nan 8.290 nan 0.000 0.493 83 R N -2.158 118.382 120.500 0.067 0.000 2.833 83 R HA 0.546 4.886 4.340 -0.000 0.000 0.259 83 R C -2.144 174.218 176.300 0.104 0.000 1.047 83 R CA -0.852 55.299 56.100 0.085 0.000 0.916 83 R CB 0.791 31.136 30.300 0.076 0.000 1.259 83 R HN 0.515 nan 8.270 nan 0.000 0.482 84 V N 2.737 122.722 119.914 0.118 0.000 2.540 84 V HA 0.284 4.404 4.120 -0.000 0.000 0.302 84 V C -0.204 175.935 176.094 0.076 0.000 1.035 84 V CA -0.464 61.887 62.300 0.085 0.000 0.873 84 V CB 1.877 33.720 31.823 0.034 0.000 0.992 84 V HN 0.904 nan 8.190 nan 0.000 0.428 85 D N 2.257 122.704 120.400 0.078 0.000 2.259 85 D HA 0.094 4.734 4.640 -0.000 0.000 0.216 85 D C 0.134 176.475 176.300 0.068 0.000 0.961 85 D CA 1.182 55.233 54.000 0.085 0.000 0.878 85 D CB 1.104 41.970 40.800 0.110 0.000 1.009 85 D HN 0.340 nan 8.370 nan 0.000 0.490 86 V N 2.274 122.212 119.914 0.040 0.000 2.483 86 V HA 0.250 4.370 4.120 -0.000 0.000 0.297 86 V C -0.701 175.357 176.094 -0.061 0.000 1.027 86 V CA -0.894 61.407 62.300 0.003 0.000 0.855 86 V CB 2.469 34.282 31.823 -0.016 0.000 0.995 86 V HN -0.043 nan 8.190 nan 0.000 0.424 87 L N 6.639 127.816 121.223 -0.076 0.000 2.264 87 L HA 0.577 4.917 4.340 -0.000 0.000 0.287 87 L C -0.324 176.482 176.870 -0.108 0.000 1.039 87 L CA 0.047 54.798 54.840 -0.149 0.000 0.829 87 L CB 1.348 43.331 42.059 -0.127 0.000 1.211 87 L HN 0.473 nan 8.230 nan 0.000 0.427 88 V N 5.510 125.342 119.914 -0.137 0.000 2.304 88 V HA 0.184 4.304 4.120 -0.000 0.000 0.269 88 V C -0.120 175.920 176.094 -0.090 0.000 1.036 88 V CA -0.460 61.779 62.300 -0.101 0.000 0.840 88 V CB 0.797 32.503 31.823 -0.196 0.000 1.036 88 V HN 0.848 nan 8.190 nan 0.000 0.466 89 C N 4.920 124.203 119.300 -0.028 0.000 2.252 89 C HA 0.210 4.670 4.460 -0.000 0.000 0.342 89 C C 1.650 176.641 174.990 0.001 0.000 1.110 89 C CA -0.319 58.687 59.018 -0.020 0.000 1.581 89 C CB -1.294 26.446 27.740 -0.001 0.000 2.087 89 C HN 0.960 nan 8.230 nan 0.000 0.500 90 N N 1.611 120.293 118.700 -0.030 0.000 2.463 90 N HA 0.155 4.895 4.740 -0.000 0.000 0.183 90 N C 0.937 176.449 175.510 0.003 0.000 1.064 90 N CA 0.201 53.234 53.050 -0.029 0.000 0.879 90 N CB 0.107 38.530 38.487 -0.107 0.000 1.148 90 N HN 0.720 nan 8.380 nan 0.000 0.451 91 A N 0.014 122.844 122.820 0.017 0.000 2.584 91 A HA 0.478 4.797 4.320 -0.000 0.000 0.239 91 A C 0.596 178.242 177.584 0.103 0.000 1.043 91 A CA 0.895 52.966 52.037 0.057 0.000 0.756 91 A CB -0.592 18.439 19.000 0.052 0.000 0.963 91 A HN 0.384 nan 8.150 nan 0.000 0.511 92 G N 0.407 109.310 108.800 0.173 0.000 2.646 92 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 92 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 92 G C -1.440 173.707 174.900 0.412 0.000 1.445 92 G CA -0.757 44.514 45.100 0.284 0.000 0.814 92 G HN 0.837 nan 8.290 nan 0.000 0.495 93 L N -0.050 121.391 121.223 0.363 0.000 2.434 93 L HA 0.799 5.139 4.340 -0.000 0.000 0.260 93 L C 0.633 177.498 176.870 -0.008 0.000 0.983 93 L CA -0.909 53.986 54.840 0.092 0.000 0.820 93 L CB 2.492 44.574 42.059 0.038 0.000 1.361 93 L HN 0.839 nan 8.230 nan 0.000 0.410 94 G N 0.840 109.336 108.800 -0.507 0.000 2.552 94 G HA2 0.766 4.726 3.960 -0.000 0.000 0.324 94 G HA3 0.766 4.726 3.960 -0.000 0.000 0.324 94 G C -1.712 173.006 174.900 -0.304 0.000 1.217 94 G CA -0.480 44.246 45.100 -0.624 0.000 0.989 94 G HN 0.417 nan 8.290 nan 0.000 0.490 95 L N -0.110 120.989 121.223 -0.207 0.000 2.849 95 L HA 0.490 4.830 4.340 -0.000 0.000 0.256 95 L C -1.794 175.075 176.870 -0.002 0.000 0.951 95 L CA -0.471 54.331 54.840 -0.063 0.000 1.003 95 L CB 1.581 43.653 42.059 0.021 0.000 1.408 95 L HN 0.525 nan 8.230 nan 0.000 0.463 96 L N 5.117 126.336 121.223 -0.007 0.000 2.325 96 L HA 1.075 5.414 4.340 -0.000 0.000 0.281 96 L C -0.032 176.834 176.870 -0.008 0.000 1.004 96 L CA 0.752 55.633 54.840 0.068 0.000 0.823 96 L CB 1.475 43.607 42.059 0.122 0.000 1.236 96 L HN 0.800 nan 8.230 nan 0.000 0.415 97 G N 3.654 112.369 108.800 -0.141 0.000 2.339 97 G HA2 0.205 4.165 3.960 -0.000 0.000 0.302 97 G HA3 0.205 4.165 3.960 -0.000 0.000 0.302 97 G C -3.346 171.362 174.900 -0.320 0.000 1.425 97 G CA -0.957 43.784 45.100 -0.598 0.000 0.899 97 G HN 0.384 nan 8.290 nan 0.000 0.619 98 P HA 0.142 nan 4.420 nan 0.000 0.261 98 P C 1.326 178.602 177.300 -0.041 0.000 1.183 98 P CA -0.361 62.714 63.100 -0.042 0.000 0.761 98 P CB 0.843 32.491 31.700 -0.087 0.000 0.785 99 L N 5.210 126.434 121.223 0.002 0.000 2.051 99 L HA -0.242 4.098 4.340 -0.000 0.000 0.214 99 L C 1.882 178.742 176.870 -0.017 0.000 1.076 99 L CA 2.013 56.845 54.840 -0.012 0.000 0.758 99 L CB -0.980 41.069 42.059 -0.016 0.000 0.890 99 L HN 0.461 nan 8.230 nan 0.000 0.433 100 E N -0.863 119.329 120.200 -0.013 0.000 2.482 100 E HA -0.053 4.296 4.350 -0.000 0.000 0.196 100 E C 1.548 178.138 176.600 -0.016 0.000 1.047 100 E CA 0.854 57.248 56.400 -0.010 0.000 0.869 100 E CB -0.200 29.500 29.700 0.000 0.000 0.836 100 E HN 0.589 nan 8.360 nan 0.000 0.520 101 A N 1.054 123.853 122.820 -0.034 0.000 2.303 101 A HA 0.272 4.592 4.320 -0.000 0.000 0.217 101 A C 1.013 178.567 177.584 -0.050 0.000 1.205 101 A CA -0.384 51.624 52.037 -0.048 0.000 0.875 101 A CB -0.046 18.903 19.000 -0.085 0.000 0.910 101 A HN 0.125 nan 8.150 nan 0.000 0.501 102 L N 0.622 121.820 121.223 -0.042 0.000 2.380 102 L HA 0.472 4.812 4.340 -0.000 0.000 0.273 102 L C 1.028 177.887 176.870 -0.017 0.000 1.138 102 L CA -0.399 54.422 54.840 -0.031 0.000 0.832 102 L CB 0.712 42.759 42.059 -0.020 0.000 1.124 102 L HN 0.241 nan 8.230 nan 0.000 0.454 103 G N 0.796 109.587 108.800 -0.014 0.000 2.432 103 G HA2 0.092 4.052 3.960 -0.000 0.000 0.257 103 G HA3 0.092 4.052 3.960 -0.000 0.000 0.257 103 G C 0.587 175.485 174.900 -0.003 0.000 1.238 103 G CA -0.361 44.735 45.100 -0.007 0.000 0.838 103 G HN 0.900 nan 8.290 nan 0.000 0.547 104 E N 0.788 120.987 120.200 -0.001 0.000 2.097 104 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 104 E C 1.413 178.016 176.600 0.004 0.000 1.000 104 E CA 1.681 58.082 56.400 0.002 0.000 0.804 104 E CB 0.136 29.837 29.700 0.002 0.000 0.740 104 E HN 0.548 nan 8.360 nan 0.000 0.454 105 D N -0.125 120.277 120.400 0.003 0.000 2.117 105 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 105 D C 1.812 178.116 176.300 0.007 0.000 0.987 105 D CA 1.317 55.320 54.000 0.005 0.000 0.829 105 D CB -0.403 40.399 40.800 0.004 0.000 0.961 105 D HN 0.304 nan 8.370 nan 0.000 0.460 106 A N 0.707 123.529 122.820 0.004 0.000 1.883 106 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 106 A C 2.561 180.154 177.584 0.015 0.000 1.186 106 A CA 1.528 53.568 52.037 0.005 0.000 0.624 106 A CB -0.909 18.088 19.000 -0.004 0.000 0.822 106 A HN 0.140 nan 8.150 nan 0.000 0.444 107 V N -0.022 119.901 119.914 0.015 0.000 2.252 107 V HA -0.334 3.785 4.120 -0.000 0.000 0.249 107 V C 3.078 179.188 176.094 0.027 0.000 1.056 107 V CA 2.250 64.563 62.300 0.023 0.000 1.022 107 V CB -1.436 30.397 31.823 0.016 0.000 0.641 107 V HN 0.662 nan 8.190 nan 0.000 0.445 108 A N -0.010 122.822 122.820 0.020 0.000 1.873 108 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 108 A C 2.471 180.071 177.584 0.027 0.000 1.193 108 A CA 2.687 54.736 52.037 0.020 0.000 0.629 108 A CB -0.944 18.065 19.000 0.015 0.000 0.826 108 A HN 0.567 nan 8.150 nan 0.000 0.447 109 S N -0.244 115.472 115.700 0.025 0.000 2.353 109 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 109 S C 1.896 176.524 174.600 0.046 0.000 1.035 109 S CA 1.543 59.762 58.200 0.031 0.000 1.025 109 S CB -0.931 62.283 63.200 0.023 0.000 0.902 109 S HN 0.354 nan 8.310 nan 0.000 0.440 110 V N 2.428 122.376 119.914 0.056 0.000 2.250 110 V HA -0.236 3.883 4.120 -0.000 0.000 0.250 110 V C 2.277 178.423 176.094 0.086 0.000 1.060 110 V CA 1.878 64.232 62.300 0.090 0.000 1.030 110 V CB -0.923 30.964 31.823 0.107 0.000 0.643 110 V HN 0.389 nan 8.190 nan 0.000 0.445 111 L N -0.062 121.199 121.223 0.064 0.000 2.093 111 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 111 L C 2.381 179.278 176.870 0.046 0.000 1.085 111 L CA 1.833 56.704 54.840 0.051 0.000 0.755 111 L CB -0.610 41.471 42.059 0.038 0.000 0.904 111 L HN 0.401 nan 8.230 nan 0.000 0.435 112 D N -0.411 120.014 120.400 0.042 0.000 2.117 112 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 112 D C 2.103 178.431 176.300 0.045 0.000 0.982 112 D CA 1.096 55.118 54.000 0.038 0.000 0.828 112 D CB 0.173 40.992 40.800 0.032 0.000 0.967 112 D HN 0.009 nan 8.370 nan 0.000 0.464 113 V N 0.745 120.693 119.914 0.056 0.000 2.239 113 V HA -0.179 3.941 4.120 -0.000 0.000 0.242 113 V C 2.148 178.287 176.094 0.076 0.000 1.038 113 V CA 1.806 64.146 62.300 0.067 0.000 1.002 113 V CB -0.727 31.144 31.823 0.080 0.000 0.641 113 V HN 0.205 nan 8.190 nan 0.000 0.449 114 N N 0.588 119.346 118.700 0.095 0.000 2.013 114 N HA -0.145 4.595 4.740 -0.000 0.000 0.195 114 N C 1.653 177.200 175.510 0.062 0.000 1.051 114 N CA 1.906 55.015 53.050 0.097 0.000 0.851 114 N CB -1.028 37.535 38.487 0.127 0.000 1.044 114 N HN 0.357 nan 8.380 nan 0.000 0.422 115 V N 0.809 120.755 119.914 0.053 0.000 2.232 115 V HA -0.119 4.001 4.120 -0.000 0.000 0.239 115 V C 2.515 178.629 176.094 0.033 0.000 1.040 115 V CA 1.268 63.590 62.300 0.037 0.000 0.996 115 V CB -0.963 30.880 31.823 0.033 0.000 0.638 115 V HN 0.063 nan 8.190 nan 0.000 0.453 116 V N 1.492 121.425 119.914 0.032 0.000 2.324 116 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 116 V C 2.719 178.832 176.094 0.032 0.000 1.060 116 V CA 2.321 64.637 62.300 0.028 0.000 1.042 116 V CB -1.866 29.973 31.823 0.026 0.000 0.650 116 V HN 0.642 nan 8.190 nan 0.000 0.450 117 G N 0.105 108.928 108.800 0.038 0.000 2.476 117 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.218 117 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.218 117 G C 1.660 176.586 174.900 0.043 0.000 1.164 117 G CA 1.802 46.928 45.100 0.043 0.000 0.768 117 G HN 0.520 nan 8.290 nan 0.000 0.560 118 T N 0.784 115.361 114.554 0.038 0.000 2.812 118 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 118 T C 2.526 177.246 174.700 0.033 0.000 1.042 118 T CA 1.050 63.170 62.100 0.033 0.000 1.140 118 T CB -0.311 68.572 68.868 0.025 0.000 0.870 118 T HN 0.074 nan 8.240 nan 0.000 0.445 119 V N 1.628 121.558 119.914 0.027 0.000 2.252 119 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 119 V C 2.723 178.834 176.094 0.028 0.000 1.056 119 V CA 1.762 64.075 62.300 0.021 0.000 1.022 119 V CB -0.614 31.219 31.823 0.015 0.000 0.641 119 V HN 0.361 nan 8.190 nan 0.000 0.445 120 R N -1.260 119.260 120.500 0.033 0.000 2.091 120 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 120 R C 2.381 178.721 176.300 0.067 0.000 1.136 120 R CA 1.657 57.779 56.100 0.038 0.000 0.959 120 R CB -0.295 30.027 30.300 0.037 0.000 0.856 120 R HN 0.357 nan 8.270 nan 0.000 0.437 121 M N 0.511 120.165 119.600 0.090 0.000 2.200 121 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 121 M C 2.392 178.800 176.300 0.180 0.000 1.074 121 M CA 1.631 57.026 55.300 0.157 0.000 1.098 121 M CB -1.162 31.495 32.600 0.095 0.000 1.268 121 M HN 0.164 nan 8.290 nan 0.000 0.432 122 L N -0.259 121.025 121.223 0.101 0.000 2.103 122 L HA -0.323 4.017 4.340 -0.000 0.000 0.215 122 L C 2.570 179.476 176.870 0.060 0.000 1.080 122 L CA 1.499 56.384 54.840 0.074 0.000 0.764 122 L CB -0.672 41.404 42.059 0.030 0.000 0.890 122 L HN 0.491 nan 8.230 nan 0.000 0.435 123 Q N -0.966 118.858 119.800 0.041 0.000 2.084 123 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 123 Q C 2.387 178.374 176.000 -0.021 0.000 0.978 123 Q CA 1.705 57.510 55.803 0.004 0.000 0.844 123 Q CB -0.166 28.570 28.738 -0.004 0.000 0.898 123 Q HN 0.609 nan 8.270 nan 0.000 0.426 124 A N -0.418 122.390 122.820 -0.019 0.000 1.897 124 A HA -0.083 4.236 4.320 -0.000 0.000 0.215 124 A C 1.409 178.800 177.584 -0.321 0.000 1.181 124 A CA 1.041 52.943 52.037 -0.224 0.000 0.620 124 A CB -0.268 18.502 19.000 -0.383 0.000 0.821 124 A HN 0.347 nan 8.150 nan 0.000 0.443 125 F N -1.104 118.828 119.950 -0.031 0.000 2.717 125 F HA 0.305 4.831 4.527 -0.000 0.000 0.295 125 F C 1.753 177.534 175.800 -0.032 0.000 1.117 125 F CA -0.248 57.734 58.000 -0.030 0.000 1.361 125 F CB -0.154 38.829 39.000 -0.028 0.000 1.112 125 F HN 0.043 nan 8.300 nan 0.000 0.594 126 L N 0.846 122.135 121.223 0.111 0.000 2.012 126 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 126 L C -0.331 176.533 176.870 -0.010 0.000 1.073 126 L CA 1.761 56.617 54.840 0.026 0.000 0.748 126 L CB -1.558 40.487 42.059 -0.024 0.000 0.891 126 L HN 0.059 nan 8.230 nan 0.000 0.431 127 P HA -0.247 nan 4.420 nan 0.000 0.214 127 P C 1.147 178.445 177.300 -0.003 0.000 1.169 127 P CA 1.907 64.990 63.100 -0.028 0.000 0.908 127 P CB -0.131 31.546 31.700 -0.039 0.000 0.791 128 D N -1.076 119.328 120.400 0.007 0.000 2.219 128 D HA -0.126 4.513 4.640 -0.000 0.000 0.205 128 D C 1.720 178.047 176.300 0.046 0.000 0.970 128 D CA 1.137 55.152 54.000 0.025 0.000 0.851 128 D CB -0.433 40.378 40.800 0.018 0.000 0.943 128 D HN 0.133 nan 8.370 nan 0.000 0.488 129 M N 0.273 119.904 119.600 0.053 0.000 2.067 129 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 129 M C 2.429 178.760 176.300 0.052 0.000 1.069 129 M CA 1.336 56.669 55.300 0.055 0.000 1.117 129 M CB -0.278 32.350 32.600 0.047 0.000 1.334 129 M HN -0.140 nan 8.290 nan 0.000 0.407 130 K N -0.010 120.403 120.400 0.021 0.000 2.032 130 K HA -0.234 4.086 4.320 -0.000 0.000 0.218 130 K C 2.042 178.728 176.600 0.145 0.000 1.054 130 K CA 1.784 58.115 56.287 0.074 0.000 0.941 130 K CB -0.263 32.205 32.500 -0.053 0.000 0.720 130 K HN 0.071 nan 8.250 nan 0.000 0.449 131 R N 0.552 121.110 120.500 0.097 0.000 2.136 131 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 131 R C 2.186 178.530 176.300 0.074 0.000 1.131 131 R CA 1.722 57.871 56.100 0.082 0.000 0.937 131 R CB -0.867 29.464 30.300 0.052 0.000 0.863 131 R HN 0.225 nan 8.270 nan 0.000 0.435 132 R N -1.043 119.497 120.500 0.066 0.000 2.159 132 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 132 R C 1.137 177.475 176.300 0.064 0.000 1.131 132 R CA 1.621 57.756 56.100 0.059 0.000 0.982 132 R CB -0.212 30.125 30.300 0.061 0.000 0.868 132 R HN 0.578 nan 8.270 nan 0.000 0.453 133 G N -1.126 107.723 108.800 0.082 0.000 2.199 133 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 133 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 133 G C -0.104 174.840 174.900 0.073 0.000 0.982 133 G CA 0.424 45.574 45.100 0.084 0.000 0.632 133 G HN 0.501 nan 8.290 nan 0.000 0.529 134 S N -0.568 115.177 115.700 0.074 0.000 2.561 134 S HA 0.891 5.361 4.470 -0.000 0.000 0.303 134 S C -0.120 174.532 174.600 0.086 0.000 1.110 134 S CA 0.173 58.425 58.200 0.086 0.000 1.034 134 S CB 2.546 65.799 63.200 0.087 0.000 1.010 134 S HN 2.009 nan 8.310 nan 0.000 0.482 135 G N 1.380 110.243 108.800 0.104 0.000 2.556 135 G HA2 0.574 4.534 3.960 -0.000 0.000 0.294 135 G HA3 0.574 4.534 3.960 -0.000 0.000 0.294 135 G C -1.885 173.087 174.900 0.121 0.000 1.516 135 G CA -0.998 44.158 45.100 0.093 0.000 0.824 135 G HN 0.695 nan 8.290 nan 0.000 0.535 136 R N -0.215 120.341 120.500 0.094 0.000 2.513 136 R HA 0.689 5.029 4.340 -0.000 0.000 0.301 136 R C -0.982 175.345 176.300 0.045 0.000 0.968 136 R CA -0.559 55.597 56.100 0.093 0.000 0.872 136 R CB 2.513 32.861 30.300 0.080 0.000 1.177 136 R HN 0.405 nan 8.270 nan 0.000 0.444 137 V N 5.391 125.332 119.914 0.045 0.000 2.483 137 V HA 0.450 4.570 4.120 -0.000 0.000 0.297 137 V C -0.569 175.539 176.094 0.024 0.000 1.027 137 V CA -0.730 61.581 62.300 0.018 0.000 0.855 137 V CB 1.734 33.564 31.823 0.011 0.000 0.995 137 V HN 0.583 nan 8.190 nan 0.000 0.424 138 L N 5.143 126.386 121.223 0.034 0.000 2.322 138 L HA 0.725 5.065 4.340 -0.000 0.000 0.281 138 L C -0.806 176.128 176.870 0.107 0.000 1.014 138 L CA -0.786 54.101 54.840 0.078 0.000 0.815 138 L CB 2.183 44.358 42.059 0.193 0.000 1.247 138 L HN 0.354 nan 8.230 nan 0.000 0.421 139 V N 1.412 121.366 119.914 0.068 0.000 2.588 139 V HA 0.315 4.435 4.120 -0.000 0.000 0.304 139 V C -0.072 176.054 176.094 0.053 0.000 1.042 139 V CA -0.514 61.819 62.300 0.055 0.000 0.877 139 V CB 2.456 34.280 31.823 0.003 0.000 0.996 139 V HN 0.751 nan 8.190 nan 0.000 0.425 140 T N 4.455 119.071 114.554 0.104 0.000 2.727 140 T HA 0.429 4.779 4.350 -0.000 0.000 0.295 140 T C 0.598 175.282 174.700 -0.028 0.000 0.915 140 T CA 0.040 62.190 62.100 0.082 0.000 1.066 140 T CB 0.785 69.732 68.868 0.131 0.000 0.891 140 T HN 0.889 nan 8.240 nan 0.000 0.516 141 G N 1.643 110.382 108.800 -0.103 0.000 2.557 141 G HA2 0.577 4.537 3.960 -0.000 0.000 0.292 141 G HA3 0.577 4.537 3.960 -0.000 0.000 0.292 141 G C -0.607 174.213 174.900 -0.133 0.000 1.237 141 G CA -0.582 44.433 45.100 -0.142 0.000 0.978 141 G HN 0.700 nan 8.290 nan 0.000 0.498 142 S N -2.032 113.575 115.700 -0.155 0.000 2.564 142 S HA 0.282 4.752 4.470 -0.000 0.000 0.274 142 S C 0.835 175.333 174.600 -0.170 0.000 1.124 142 S CA -0.040 58.084 58.200 -0.127 0.000 0.869 142 S CB 1.727 64.881 63.200 -0.076 0.000 1.105 142 S HN 1.014 nan 8.310 nan 0.000 0.472 143 V N 4.075 123.867 119.914 -0.203 0.000 2.490 143 V HA 0.076 4.196 4.120 -0.000 0.000 0.250 143 V C 1.937 177.902 176.094 -0.214 0.000 1.061 143 V CA 2.797 64.922 62.300 -0.292 0.000 1.064 143 V CB -0.951 30.431 31.823 -0.734 0.000 0.670 143 V HN 1.026 nan 8.190 nan 0.000 0.461 144 G N -0.820 107.901 108.800 -0.131 0.000 2.807 144 G HA2 0.059 4.019 3.960 -0.000 0.000 0.207 144 G HA3 0.059 4.019 3.960 -0.000 0.000 0.207 144 G C 1.153 175.982 174.900 -0.117 0.000 1.151 144 G CA 0.549 45.627 45.100 -0.036 0.000 0.800 144 G HN 0.725 nan 8.290 nan 0.000 0.523 145 G N -0.277 108.355 108.800 -0.280 0.000 3.044 145 G HA2 0.245 4.205 3.960 -0.000 0.000 0.223 145 G HA3 0.245 4.205 3.960 -0.000 0.000 0.223 145 G C 1.377 175.749 174.900 -0.880 0.000 1.123 145 G CA -0.047 44.777 45.100 -0.461 0.000 0.765 145 G HN 0.385 nan 8.290 nan 0.000 0.546 146 L N -0.397 120.446 121.223 -0.633 0.000 2.445 146 L HA 0.469 4.809 4.340 -0.000 0.000 0.207 146 L C 0.950 177.542 176.870 -0.463 0.000 1.053 146 L CA 0.360 54.880 54.840 -0.533 0.000 0.841 146 L CB -0.101 41.830 42.059 -0.214 0.000 1.074 146 L HN 0.194 nan 8.230 nan 0.000 0.479 147 M N -0.330 119.151 119.600 -0.199 0.000 2.326 147 M HA 0.621 5.101 4.480 -0.000 0.000 0.292 147 M C -0.215 176.323 176.300 0.397 0.000 1.081 147 M CA -0.616 54.735 55.300 0.085 0.000 0.919 147 M CB 1.642 34.188 32.600 -0.090 0.000 1.634 147 M HN -0.090 nan 8.290 nan 0.000 0.451 148 G N 3.407 112.502 108.800 0.492 0.000 2.380 148 G HA2 0.496 4.455 3.960 -0.000 0.000 0.242 148 G HA3 0.496 4.455 3.960 -0.000 0.000 0.242 148 G C -0.815 174.272 174.900 0.312 0.000 1.298 148 G CA -0.508 44.785 45.100 0.322 0.000 0.878 148 G HN 0.709 nan 8.290 nan 0.000 0.542 149 L N 4.308 125.667 121.223 0.226 0.000 2.341 149 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 149 L C -1.877 175.034 176.870 0.067 0.000 1.005 149 L CA -2.124 52.830 54.840 0.190 0.000 0.818 149 L CB 2.354 44.556 42.059 0.238 0.000 1.259 149 L HN 0.351 nan 8.230 nan 0.000 0.418 150 P HA -0.067 nan 4.420 nan 0.000 0.269 150 P C 0.100 177.247 177.300 -0.254 0.000 1.205 150 P CA 0.013 63.008 63.100 -0.174 0.000 0.780 150 P CB 0.148 31.787 31.700 -0.101 0.000 0.858 151 F N -0.997 118.867 119.950 -0.143 0.000 3.099 151 F HA -0.243 4.284 4.527 -0.001 0.000 0.276 151 F C 0.795 176.536 175.800 -0.099 0.000 0.914 151 F CA 1.305 59.215 58.000 -0.150 0.000 0.948 151 F CB -2.767 36.139 39.000 -0.157 0.000 0.983 151 F HN 0.422 nan 8.300 nan 0.000 0.638 152 N N -1.076 117.679 118.700 0.092 0.000 2.232 152 N HA 0.061 4.800 4.740 -0.000 0.000 0.240 152 N C 0.926 176.536 175.510 0.167 0.000 1.307 152 N CA 0.021 53.177 53.050 0.177 0.000 0.859 152 N CB 0.332 38.965 38.487 0.245 0.000 1.260 152 N HN 0.120 nan 8.380 nan 0.000 0.501 153 D N 0.550 120.999 120.400 0.081 0.000 2.495 153 D HA -0.237 4.403 4.640 -0.000 0.000 0.201 153 D C 1.750 178.085 176.300 0.057 0.000 1.041 153 D CA 1.727 55.750 54.000 0.038 0.000 0.890 153 D CB -0.415 40.386 40.800 0.001 0.000 1.089 153 D HN 0.002 nan 8.370 nan 0.000 0.471 154 V N 0.553 120.509 119.914 0.070 0.000 2.332 154 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 154 V C 2.254 178.434 176.094 0.142 0.000 1.055 154 V CA 1.783 64.131 62.300 0.079 0.000 1.038 154 V CB -0.840 31.023 31.823 0.066 0.000 0.651 154 V HN 0.200 nan 8.190 nan 0.000 0.450 155 Y N 0.501 120.840 120.300 0.064 0.000 2.070 155 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 155 Y C 2.675 178.651 175.900 0.126 0.000 1.148 155 Y CA 1.653 59.813 58.100 0.101 0.000 1.125 155 Y CB -1.047 37.486 38.460 0.121 0.000 0.975 155 Y HN 0.218 nan 8.280 nan 0.000 0.492 156 C N 0.453 119.776 119.300 0.037 0.000 2.393 156 C HA -0.244 4.216 4.460 -0.000 0.000 0.276 156 C C 3.097 178.132 174.990 0.076 0.000 1.215 156 C CA 1.578 60.621 59.018 0.042 0.000 1.743 156 C CB -1.827 25.990 27.740 0.128 0.000 2.044 156 C HN 0.762 nan 8.230 nan 0.000 0.464 157 A N 0.861 123.685 122.820 0.006 0.000 1.917 157 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 157 A C 2.240 179.843 177.584 0.031 0.000 1.182 157 A CA 2.786 54.810 52.037 -0.021 0.000 0.633 157 A CB -0.851 18.129 19.000 -0.032 0.000 0.819 157 A HN 0.781 nan 8.150 nan 0.000 0.448 158 S N -1.303 114.404 115.700 0.012 0.000 2.470 158 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 158 S C 1.713 176.298 174.600 -0.026 0.000 1.006 158 S CA 0.826 59.032 58.200 0.011 0.000 0.934 158 S CB -0.005 63.218 63.200 0.039 0.000 0.778 158 S HN 0.446 nan 8.310 nan 0.000 0.517 159 K N 1.028 121.367 120.400 -0.102 0.000 2.076 159 K HA 0.198 4.518 4.320 -0.000 0.000 0.204 159 K C 1.477 178.067 176.600 -0.017 0.000 1.051 159 K CA 0.695 56.906 56.287 -0.128 0.000 0.949 159 K CB -0.724 31.603 32.500 -0.288 0.000 0.726 159 K HN 0.440 nan 8.250 nan 0.000 0.443 160 F N 1.639 121.520 119.950 -0.115 0.000 2.269 160 F HA -0.138 4.389 4.527 0.000 0.000 0.301 160 F C 2.361 178.127 175.800 -0.056 0.000 1.082 160 F CA 1.032 58.987 58.000 -0.075 0.000 1.360 160 F CB -0.672 38.294 39.000 -0.058 0.000 1.041 160 F HN 0.014 nan 8.300 nan 0.000 0.512 161 A N -0.205 122.694 122.820 0.132 0.000 1.930 161 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 161 A C 2.238 179.841 177.584 0.032 0.000 1.175 161 A CA 1.190 53.267 52.037 0.067 0.000 0.627 161 A CB -0.992 18.034 19.000 0.043 0.000 0.815 161 A HN 0.389 nan 8.150 nan 0.000 0.443 162 L N -0.446 120.783 121.223 0.010 0.000 2.201 162 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 162 L C 2.493 179.343 176.870 -0.033 0.000 1.105 162 L CA 1.018 55.849 54.840 -0.014 0.000 0.775 162 L CB -0.270 41.772 42.059 -0.028 0.000 0.913 162 L HN 0.454 nan 8.230 nan 0.000 0.440 163 E N -0.460 119.711 120.200 -0.049 0.000 2.076 163 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 163 E C 2.157 178.739 176.600 -0.031 0.000 0.979 163 E CA 1.113 57.471 56.400 -0.070 0.000 0.807 163 E CB -0.216 29.404 29.700 -0.132 0.000 0.761 163 E HN 0.508 nan 8.360 nan 0.000 0.454 164 G N 2.050 110.851 108.800 0.001 0.000 2.421 164 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 164 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 164 G C 1.667 176.570 174.900 0.005 0.000 1.171 164 G CA 0.729 45.838 45.100 0.015 0.000 0.775 164 G HN 0.164 nan 8.290 nan 0.000 0.543 165 L N 0.623 121.848 121.223 0.004 0.000 1.970 165 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 165 L C 2.932 179.797 176.870 -0.009 0.000 1.071 165 L CA 2.020 56.859 54.840 -0.001 0.000 0.751 165 L CB -0.881 41.178 42.059 0.001 0.000 0.889 165 L HN 0.279 nan 8.230 nan 0.000 0.432 166 C N -0.234 119.057 119.300 -0.016 0.000 2.413 166 C HA -0.211 4.249 4.460 -0.000 0.000 0.277 166 C C 2.736 177.715 174.990 -0.018 0.000 1.228 166 C CA 1.298 60.304 59.018 -0.020 0.000 1.731 166 C CB -1.089 26.634 27.740 -0.029 0.000 2.042 166 C HN 0.711 nan 8.230 nan 0.000 0.468 167 E N 0.399 120.587 120.200 -0.019 0.000 2.265 167 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 167 E C 2.021 178.617 176.600 -0.007 0.000 0.996 167 E CA 1.079 57.470 56.400 -0.014 0.000 0.832 167 E CB -0.016 29.674 29.700 -0.017 0.000 0.756 167 E HN 0.555 nan 8.360 nan 0.000 0.491 168 S N 0.438 116.134 115.700 -0.007 0.000 2.355 168 S HA -0.052 4.417 4.470 -0.000 0.000 0.222 168 S C 1.826 176.420 174.600 -0.010 0.000 1.031 168 S CA 0.652 58.849 58.200 -0.005 0.000 0.993 168 S CB -0.119 63.079 63.200 -0.004 0.000 0.859 168 S HN 0.309 nan 8.310 nan 0.000 0.453 169 L N 1.003 122.216 121.223 -0.018 0.000 2.141 169 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 169 L C 2.621 179.475 176.870 -0.027 0.000 1.094 169 L CA 0.859 55.679 54.840 -0.032 0.000 0.763 169 L CB -0.559 41.477 42.059 -0.037 0.000 0.908 169 L HN 0.323 nan 8.230 nan 0.000 0.437 170 A N -0.132 122.681 122.820 -0.012 0.000 1.873 170 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 170 A C 2.222 179.812 177.584 0.010 0.000 1.193 170 A CA 2.289 54.327 52.037 0.000 0.000 0.629 170 A CB -1.023 17.980 19.000 0.006 0.000 0.826 170 A HN 0.235 nan 8.150 nan 0.000 0.447 171 V N -0.388 119.532 119.914 0.010 0.000 2.324 171 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 171 V C 2.486 178.601 176.094 0.035 0.000 1.060 171 V CA 2.074 64.387 62.300 0.022 0.000 1.042 171 V CB -0.928 30.906 31.823 0.017 0.000 0.650 171 V HN 0.590 nan 8.190 nan 0.000 0.450 172 L N -0.611 120.624 121.223 0.019 0.000 2.131 172 L HA 0.044 4.384 4.340 -0.000 0.000 0.206 172 L C 2.082 178.995 176.870 0.073 0.000 1.087 172 L CA 1.605 56.470 54.840 0.040 0.000 0.767 172 L CB -0.446 41.605 42.059 -0.013 0.000 0.917 172 L HN 0.190 nan 8.230 nan 0.000 0.441 173 L N -1.288 119.930 121.223 -0.008 0.000 2.291 173 L HA -0.150 4.190 4.340 -0.000 0.000 0.214 173 L C 2.333 179.275 176.870 0.119 0.000 1.120 173 L CA 0.199 55.032 54.840 -0.012 0.000 0.799 173 L CB -0.518 41.483 42.059 -0.097 0.000 0.925 173 L HN 0.323 nan 8.230 nan 0.000 0.446 174 L N 1.391 122.670 121.223 0.094 0.000 1.980 174 L HA -0.227 4.113 4.340 -0.000 0.000 0.232 174 L C -0.370 176.554 176.870 0.091 0.000 1.092 174 L CA 2.533 57.415 54.840 0.069 0.000 0.808 174 L CB -1.724 40.372 42.059 0.062 0.000 0.908 174 L HN 0.140 nan 8.230 nan 0.000 0.442 175 P HA -0.221 nan 4.420 nan 0.000 0.219 175 P C 1.295 178.590 177.300 -0.009 0.000 1.145 175 P CA 1.806 64.920 63.100 0.023 0.000 0.813 175 P CB -0.322 31.333 31.700 -0.076 0.000 0.771 176 F N -1.454 118.459 119.950 -0.061 0.000 2.754 176 F HA 0.362 4.888 4.527 -0.000 0.000 0.297 176 F C 2.084 177.829 175.800 -0.092 0.000 1.122 176 F CA 0.624 58.587 58.000 -0.061 0.000 1.400 176 F CB -0.856 38.116 39.000 -0.048 0.000 1.117 176 F HN 0.054 nan 8.300 nan 0.000 0.587 177 G N 0.222 109.023 108.800 0.002 0.000 2.176 177 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.253 177 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.253 177 G C 0.129 174.804 174.900 -0.375 0.000 0.979 177 G CA 0.111 45.114 45.100 -0.161 0.000 0.641 177 G HN 0.154 nan 8.290 nan 0.000 0.530 178 V N 2.027 121.801 119.914 -0.234 0.000 2.455 178 V HA 0.489 4.609 4.120 -0.000 0.000 0.273 178 V C 0.454 176.365 176.094 -0.305 0.000 1.045 178 V CA -0.258 61.940 62.300 -0.169 0.000 0.976 178 V CB 0.715 32.491 31.823 -0.079 0.000 0.993 178 V HN 0.424 nan 8.190 nan 0.000 0.475 179 H N 4.502 123.596 119.070 0.041 0.000 2.457 179 H HA 0.675 5.230 4.556 -0.000 0.000 0.335 179 H C -0.555 174.787 175.328 0.023 0.000 1.115 179 H CA -0.566 55.504 56.048 0.037 0.000 1.219 179 H CB 1.616 31.405 29.762 0.045 0.000 1.471 179 H HN 0.508 nan 8.280 nan 0.000 0.491 180 L N 2.107 123.405 121.223 0.124 0.000 2.349 180 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 180 L C -0.915 175.995 176.870 0.067 0.000 0.996 180 L CA -0.074 54.806 54.840 0.066 0.000 0.825 180 L CB 1.283 43.357 42.059 0.025 0.000 1.243 180 L HN 0.596 nan 8.230 nan 0.000 0.412 181 S N 4.953 120.680 115.700 0.045 0.000 2.538 181 S HA 0.629 5.099 4.470 -0.000 0.000 0.288 181 S C -0.804 173.777 174.600 -0.032 0.000 1.108 181 S CA -0.571 57.657 58.200 0.046 0.000 0.971 181 S CB 1.701 64.954 63.200 0.087 0.000 1.041 181 S HN 0.458 nan 8.310 nan 0.000 0.483 182 L N 3.251 124.433 121.223 -0.069 0.000 2.289 182 L HA 0.487 4.826 4.340 -0.000 0.000 0.285 182 L C -0.598 176.132 176.870 -0.233 0.000 1.049 182 L CA -0.671 54.081 54.840 -0.146 0.000 0.804 182 L CB 0.754 42.717 42.059 -0.159 0.000 1.195 182 L HN 0.532 nan 8.230 nan 0.000 0.428 183 I N 3.695 124.069 120.570 -0.326 0.000 2.316 183 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 183 I C 0.121 176.014 176.117 -0.373 0.000 1.107 183 I CA -0.551 60.483 61.300 -0.444 0.000 1.219 183 I CB 0.257 37.761 38.000 -0.827 0.000 1.455 183 I HN 0.523 nan 8.210 nan 0.000 0.498 184 E N 4.476 124.396 120.200 -0.466 0.000 2.383 184 E HA 0.082 4.432 4.350 -0.000 0.000 0.257 184 E C -0.227 176.252 176.600 -0.201 0.000 1.079 184 E CA 0.105 56.267 56.400 -0.397 0.000 0.934 184 E CB 0.714 29.966 29.700 -0.747 0.000 0.978 184 E HN 0.437 nan 8.360 nan 0.000 0.462 185 C N 2.451 121.669 119.300 -0.137 0.000 2.349 185 C HA 0.761 5.221 4.460 -0.000 0.000 0.361 185 C C 1.271 176.212 174.990 -0.081 0.000 1.189 185 C CA -0.639 58.332 59.018 -0.079 0.000 2.155 185 C CB 1.263 28.962 27.740 -0.067 0.000 2.336 185 C HN 0.820 nan 8.230 nan 0.000 0.540 186 G N 0.484 109.254 108.800 -0.051 0.000 2.795 186 G HA2 0.671 4.631 3.960 -0.000 0.000 0.267 186 G HA3 0.671 4.631 3.960 -0.000 0.000 0.267 186 G C -2.914 171.907 174.900 -0.132 0.000 1.362 186 G CA -0.883 44.173 45.100 -0.073 0.000 1.048 186 G HN 0.541 nan 8.290 nan 0.000 0.547 187 P HA 0.234 nan 4.420 nan 0.000 0.264 187 P C -0.676 176.342 177.300 -0.471 0.000 1.179 187 P CA 0.009 62.700 63.100 -0.682 0.000 0.763 187 P CB 0.889 31.662 31.700 -1.546 0.000 0.806 188 V N 3.410 123.203 119.914 -0.202 0.000 2.760 188 V HA 0.162 4.282 4.120 -0.000 0.000 0.309 188 V C -0.116 176.061 176.094 0.138 0.000 1.077 188 V CA -0.633 61.613 62.300 -0.092 0.000 0.910 188 V CB 1.559 33.373 31.823 -0.016 0.000 1.008 188 V HN 0.533 nan 8.190 nan 0.000 0.424 189 H N 2.950 122.132 119.070 0.186 0.000 3.362 189 H HA 0.247 4.803 4.556 -0.000 0.000 0.248 189 H C 0.858 176.271 175.328 0.142 0.000 1.276 189 H CA 0.612 56.781 56.048 0.202 0.000 1.520 189 H CB 0.398 30.223 29.762 0.106 0.000 1.624 189 H HN 0.854 nan 8.280 nan 0.000 0.502 190 T N -1.198 113.526 114.554 0.282 0.000 3.186 190 T HA 0.345 4.695 4.350 -0.000 0.000 0.292 190 T C 1.351 176.166 174.700 0.191 0.000 0.915 190 T CA 0.091 62.315 62.100 0.206 0.000 0.902 190 T CB 0.406 69.377 68.868 0.171 0.000 1.192 190 T HN 0.555 nan 8.240 nan 0.000 0.563 191 A N 0.589 123.501 122.820 0.153 0.000 3.413 191 A HA -0.245 4.075 4.320 -0.000 0.000 0.268 191 A C 0.928 178.569 177.584 0.094 0.000 1.128 191 A CA 1.400 53.488 52.037 0.084 0.000 1.062 191 A CB -2.919 16.122 19.000 0.069 0.000 1.121 191 A HN 0.834 nan 8.150 nan 0.000 0.895 192 F N -0.702 119.239 119.950 -0.016 0.000 2.171 192 F HA -0.021 4.506 4.527 0.000 0.000 0.300 192 F C 1.899 177.647 175.800 -0.087 0.000 1.090 192 F CA 2.703 60.685 58.000 -0.029 0.000 1.293 192 F CB -0.234 38.771 39.000 0.009 0.000 1.013 192 F HN 0.316 nan 8.300 nan 0.000 0.486 193 M N 0.634 120.193 119.600 -0.069 0.000 2.099 193 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 193 M C 2.116 178.298 176.300 -0.196 0.000 1.067 193 M CA 1.437 56.605 55.300 -0.221 0.000 1.124 193 M CB -0.964 31.440 32.600 -0.327 0.000 1.353 193 M HN 0.168 nan 8.290 nan 0.000 0.410 194 E N 0.049 120.172 120.200 -0.129 0.000 2.114 194 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 194 E C 0.316 176.852 176.600 -0.106 0.000 1.008 194 E CA 0.989 57.332 56.400 -0.094 0.000 0.810 194 E CB -0.220 29.450 29.700 -0.050 0.000 0.739 194 E HN 0.357 nan 8.360 nan 0.000 0.456 195 K N 2.126 122.442 120.400 -0.140 0.000 2.408 195 K HA 0.038 4.358 4.320 -0.000 0.000 0.231 195 K C 1.120 177.612 176.600 -0.180 0.000 1.261 195 K CA 0.036 56.237 56.287 -0.144 0.000 1.193 195 K CB -0.620 31.784 32.500 -0.160 0.000 1.431 195 K HN 0.012 nan 8.250 nan 0.000 0.243 196 V N 0.257 120.092 119.914 -0.132 0.000 2.281 196 V HA -0.092 4.028 4.120 -0.000 0.000 0.188 196 V C 1.165 177.198 176.094 -0.101 0.000 0.878 196 V CA 0.603 62.834 62.300 -0.115 0.000 1.057 196 V CB -0.799 30.988 31.823 -0.060 0.000 0.679 196 V HN 0.602 nan 8.190 nan 0.000 0.489 197 L N -2.057 119.138 121.223 -0.047 0.000 2.731 197 L HA 0.635 4.974 4.340 -0.000 0.000 0.256 197 L C 0.473 177.348 176.870 0.008 0.000 0.947 197 L CA -0.036 54.790 54.840 -0.024 0.000 0.914 197 L CB 1.464 43.507 42.059 -0.028 0.000 1.470 197 L HN 0.748 nan 8.230 nan 0.000 0.421 198 G N 1.299 110.103 108.800 0.005 0.000 2.050 198 G HA2 0.178 4.138 3.960 -0.000 0.000 0.870 198 G HA3 0.178 4.138 3.960 -0.000 0.000 0.870 198 G C -0.063 174.876 174.900 0.064 0.000 1.259 198 G CA 0.446 45.560 45.100 0.024 0.000 1.276 198 G HN 0.644 nan 8.290 nan 0.000 0.686 199 S N -0.702 115.044 115.700 0.078 0.000 2.806 199 S HA 0.574 5.044 4.470 -0.000 0.000 0.306 199 S C -1.647 173.056 174.600 0.172 0.000 1.167 199 S CA -0.553 57.725 58.200 0.130 0.000 0.847 199 S CB 1.852 65.112 63.200 0.100 0.000 1.216 199 S HN 0.270 nan 8.310 nan 0.000 0.532 200 P HA -0.218 nan 4.420 nan 0.000 0.216 200 P C 0.912 178.351 177.300 0.231 0.000 1.167 200 P CA 1.746 64.972 63.100 0.209 0.000 0.933 200 P CB -0.076 31.674 31.700 0.083 0.000 0.793 201 E N -0.227 120.059 120.200 0.142 0.000 2.103 201 E HA -0.276 4.074 4.350 -0.000 0.000 0.229 201 E C 2.005 178.672 176.600 0.110 0.000 1.061 201 E CA 1.968 58.430 56.400 0.103 0.000 0.916 201 E CB -1.113 28.627 29.700 0.066 0.000 0.806 201 E HN 0.407 nan 8.360 nan 0.000 0.489 202 E N 0.042 120.298 120.200 0.093 0.000 2.002 202 E HA -0.257 4.093 4.350 -0.000 0.000 0.205 202 E C 2.147 178.805 176.600 0.096 0.000 1.020 202 E CA 1.531 57.975 56.400 0.073 0.000 0.856 202 E CB -0.363 29.366 29.700 0.049 0.000 0.788 202 E HN 0.101 nan 8.360 nan 0.000 0.477 203 V N 1.718 121.695 119.914 0.106 0.000 2.242 203 V HA -0.337 3.783 4.120 -0.000 0.000 0.257 203 V C 2.385 178.620 176.094 0.236 0.000 1.073 203 V CA 2.232 64.595 62.300 0.104 0.000 1.058 203 V CB -0.525 31.339 31.823 0.067 0.000 0.664 203 V HN 0.453 nan 8.190 nan 0.000 0.451 204 L N 0.182 121.649 121.223 0.406 0.000 2.021 204 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 204 L C 1.996 178.960 176.870 0.155 0.000 1.074 204 L CA 2.746 57.836 54.840 0.417 0.000 0.760 204 L CB -1.198 41.042 42.059 0.302 0.000 0.889 204 L HN 0.515 nan 8.230 nan 0.000 0.433 205 D N -0.564 119.903 120.400 0.113 0.000 2.336 205 D HA -0.028 4.612 4.640 -0.000 0.000 0.229 205 D C 1.652 177.982 176.300 0.050 0.000 1.061 205 D CA 0.333 54.366 54.000 0.055 0.000 0.875 205 D CB 0.258 41.081 40.800 0.038 0.000 0.904 205 D HN 0.405 nan 8.370 nan 0.000 0.525 206 R N -0.935 119.606 120.500 0.067 0.000 2.469 206 R HA 0.141 4.481 4.340 -0.000 0.000 0.250 206 R C 0.747 177.072 176.300 0.042 0.000 0.909 206 R CA 0.175 56.299 56.100 0.041 0.000 1.050 206 R CB 1.264 31.576 30.300 0.019 0.000 1.256 206 R HN -0.084 nan 8.270 nan 0.000 0.550 207 T N -0.442 114.156 114.554 0.074 0.000 2.696 207 T HA 0.135 4.485 4.350 -0.000 0.000 0.291 207 T C -1.652 173.096 174.700 0.081 0.000 1.095 207 T CA -1.002 61.143 62.100 0.075 0.000 1.026 207 T CB 1.072 69.993 68.868 0.088 0.000 1.390 207 T HN 0.176 nan 8.240 nan 0.000 0.513 208 D N 0.987 121.438 120.400 0.085 0.000 2.344 208 D HA 0.092 4.732 4.640 -0.000 0.000 0.244 208 D C 1.426 177.753 176.300 0.045 0.000 1.134 208 D CA -0.460 53.579 54.000 0.065 0.000 0.930 208 D CB 1.017 41.878 40.800 0.102 0.000 1.175 208 D HN 0.563 nan 8.370 nan 0.000 0.437 209 I N 0.472 120.983 120.570 -0.097 0.000 2.286 209 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 209 I C 2.027 177.950 176.117 -0.322 0.000 1.115 209 I CA 1.228 62.334 61.300 -0.322 0.000 1.392 209 I CB -0.117 37.635 38.000 -0.412 0.000 1.065 209 I HN 0.374 nan 8.210 nan 0.000 0.418 210 H N -0.123 118.973 119.070 0.043 0.000 2.363 210 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 210 H C 2.255 177.705 175.328 0.203 0.000 1.074 210 H CA 1.898 58.036 56.048 0.151 0.000 1.354 210 H CB -0.522 29.307 29.762 0.111 0.000 1.397 210 H HN 0.366 nan 8.280 nan 0.000 0.516 211 T N 1.682 116.414 114.554 0.297 0.000 2.674 211 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 211 T C 1.845 176.764 174.700 0.366 0.000 1.039 211 T CA 1.153 63.441 62.100 0.313 0.000 1.150 211 T CB -0.641 68.368 68.868 0.234 0.000 0.864 211 T HN 0.182 nan 8.240 nan 0.000 0.427 212 F N 1.754 121.769 119.950 0.109 0.000 2.115 212 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 212 F C 2.179 178.153 175.800 0.290 0.000 1.092 212 F CA 1.671 59.755 58.000 0.141 0.000 1.245 212 F CB -0.648 38.341 39.000 -0.018 0.000 0.995 212 F HN 0.399 nan 8.300 nan 0.000 0.481 213 H N -1.580 117.850 119.070 0.600 0.000 2.333 213 H HA -0.070 4.486 4.556 0.000 0.000 0.302 213 H C 2.290 177.852 175.328 0.390 0.000 1.075 213 H CA 0.895 57.223 56.048 0.466 0.000 1.348 213 H CB -0.101 29.863 29.762 0.336 0.000 1.393 213 H HN -0.018 nan 8.280 nan 0.000 0.509 214 R N 0.424 121.246 120.500 0.537 0.000 2.105 214 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 214 R C 1.920 178.644 176.300 0.707 0.000 1.135 214 R CA 1.065 57.529 56.100 0.606 0.000 0.967 214 R CB -0.792 29.795 30.300 0.478 0.000 0.861 214 R HN 0.259 nan 8.270 nan 0.000 0.442 215 F N -0.240 119.739 119.950 0.049 0.000 2.046 215 F HA -0.242 4.285 4.527 0.000 0.000 0.297 215 F C 1.578 177.120 175.800 -0.429 0.000 1.123 215 F CA 1.557 59.053 58.000 -0.840 0.000 1.199 215 F CB -0.937 37.424 39.000 -1.065 0.000 0.972 215 F HN 0.051 nan 8.300 nan 0.000 0.474 216 Y N 0.435 120.596 120.300 -0.233 0.000 2.274 216 Y HA -0.251 4.299 4.550 -0.000 0.000 0.290 216 Y C 2.763 178.585 175.900 -0.130 0.000 1.145 216 Y CA 1.723 59.637 58.100 -0.311 0.000 1.203 216 Y CB -1.030 37.289 38.460 -0.234 0.000 0.984 216 Y HN 0.286 nan 8.280 nan 0.000 0.533 217 Q N -0.292 119.610 119.800 0.170 0.000 2.030 217 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 217 Q C 2.184 178.240 176.000 0.094 0.000 0.986 217 Q CA 2.096 58.010 55.803 0.186 0.000 0.843 217 Q CB -0.623 28.329 28.738 0.357 0.000 0.904 217 Q HN 0.620 nan 8.270 nan 0.000 0.420 218 Y N 0.869 121.196 120.300 0.044 0.000 2.070 218 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 218 Y C 1.944 177.749 175.900 -0.159 0.000 1.148 218 Y CA 1.904 59.969 58.100 -0.057 0.000 1.125 218 Y CB -0.499 38.069 38.460 0.180 0.000 0.975 218 Y HN 0.137 nan 8.280 nan 0.000 0.492 219 L N 0.241 121.214 121.223 -0.417 0.000 2.051 219 L HA -0.363 3.977 4.340 -0.000 0.000 0.214 219 L C 2.781 179.437 176.870 -0.356 0.000 1.076 219 L CA 1.667 56.184 54.840 -0.537 0.000 0.758 219 L CB -1.520 40.115 42.059 -0.707 0.000 0.890 219 L HN 0.548 nan 8.230 nan 0.000 0.433 220 A N 0.099 122.787 122.820 -0.220 0.000 1.849 220 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 220 A C 2.270 179.757 177.584 -0.161 0.000 1.202 220 A CA 1.926 53.885 52.037 -0.130 0.000 0.629 220 A CB -0.950 18.018 19.000 -0.054 0.000 0.834 220 A HN 0.403 nan 8.150 nan 0.000 0.447 221 L N 0.690 121.798 121.223 -0.192 0.000 1.955 221 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 221 L C 2.827 179.565 176.870 -0.220 0.000 1.072 221 L CA 3.284 58.012 54.840 -0.187 0.000 0.755 221 L CB -1.239 40.709 42.059 -0.184 0.000 0.888 221 L HN 0.646 nan 8.230 nan 0.000 0.432 222 S N 0.051 115.489 115.700 -0.437 0.000 2.390 222 S HA -0.368 4.102 4.470 -0.000 0.000 0.234 222 S C 1.919 176.502 174.600 -0.028 0.000 1.063 222 S CA 2.099 60.115 58.200 -0.306 0.000 1.108 222 S CB -0.715 62.084 63.200 -0.670 0.000 0.975 222 S HN 0.468 nan 8.310 nan 0.000 0.442 223 K N 1.339 121.677 120.400 -0.103 0.000 2.000 223 K HA -0.258 4.062 4.320 -0.000 0.000 0.218 223 K C 2.695 179.337 176.600 0.070 0.000 1.053 223 K CA 2.119 58.399 56.287 -0.011 0.000 0.946 223 K CB -0.441 32.016 32.500 -0.072 0.000 0.723 223 K HN 0.737 nan 8.250 nan 0.000 0.446 224 Q N 0.990 120.794 119.800 0.007 0.000 2.014 224 Q HA -0.212 4.128 4.340 -0.000 0.000 0.207 224 Q C 1.959 177.986 176.000 0.045 0.000 0.993 224 Q CA 2.558 58.374 55.803 0.022 0.000 0.850 224 Q CB -0.375 28.358 28.738 -0.008 0.000 0.916 224 Q HN 0.155 nan 8.270 nan 0.000 0.417 225 V N 0.822 120.751 119.914 0.026 0.000 2.252 225 V HA -0.325 3.795 4.120 -0.000 0.000 0.255 225 V C 2.269 178.378 176.094 0.025 0.000 1.071 225 V CA 2.485 64.795 62.300 0.017 0.000 1.050 225 V CB -1.166 30.686 31.823 0.049 0.000 0.654 225 V HN 0.347 nan 8.190 nan 0.000 0.448 226 F N 0.480 120.431 119.950 0.001 0.000 2.025 226 F HA -0.228 4.298 4.527 -0.000 0.000 0.297 226 F C 2.756 178.602 175.800 0.078 0.000 1.132 226 F CA 2.397 60.410 58.000 0.022 0.000 1.191 226 F CB -0.427 38.590 39.000 0.028 0.000 0.963 226 F HN -0.062 nan 8.300 nan 0.000 0.481 227 R N -0.022 120.649 120.500 0.286 0.000 2.105 227 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 227 R C 1.671 178.055 176.300 0.140 0.000 1.135 227 R CA 1.791 58.025 56.100 0.223 0.000 0.967 227 R CB -0.498 29.880 30.300 0.129 0.000 0.861 227 R HN 0.430 nan 8.270 nan 0.000 0.442 228 E N -1.049 119.194 120.200 0.070 0.000 2.494 228 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 228 E C 0.557 177.152 176.600 -0.008 0.000 1.074 228 E CA 0.397 56.812 56.400 0.024 0.000 0.867 228 E CB 0.772 30.470 29.700 -0.004 0.000 0.924 228 E HN 0.383 nan 8.360 nan 0.000 0.502 229 A N 0.232 123.029 122.820 -0.039 0.000 2.552 229 A HA 0.350 4.670 4.320 -0.000 0.000 0.177 229 A C 0.621 178.075 177.584 -0.216 0.000 1.677 229 A CA 0.021 51.997 52.037 -0.103 0.000 1.096 229 A CB -0.041 18.889 19.000 -0.118 0.000 1.174 229 A HN 0.178 nan 8.150 nan 0.000 0.435 230 A N 0.780 123.348 122.820 -0.420 0.000 2.531 230 A HA 0.441 4.761 4.320 -0.000 0.000 0.236 230 A C 0.468 177.773 177.584 -0.464 0.000 1.062 230 A CA 0.560 52.159 52.037 -0.730 0.000 0.760 230 A CB -0.022 18.138 19.000 -1.401 0.000 0.995 230 A HN 0.617 nan 8.150 nan 0.000 0.501 231 Q N 0.428 120.057 119.800 -0.285 0.000 2.162 231 Q HA 0.272 4.612 4.340 -0.000 0.000 0.197 231 Q C -0.585 175.401 176.000 -0.023 0.000 1.013 231 Q CA -0.833 54.911 55.803 -0.097 0.000 1.040 231 Q CB 0.502 29.203 28.738 -0.062 0.000 1.114 231 Q HN 0.808 nan 8.270 nan 0.000 0.547 232 N N 0.443 119.156 118.700 0.023 0.000 2.405 232 N HA 0.206 4.946 4.740 -0.000 0.000 0.299 232 N C -2.088 173.371 175.510 -0.085 0.000 1.075 232 N CA -1.786 51.271 53.050 0.011 0.000 0.884 232 N CB 1.089 39.583 38.487 0.013 0.000 1.194 232 N HN 0.208 nan 8.380 nan 0.000 0.491 233 P HA -0.227 nan 4.420 nan 0.000 0.219 233 P C 0.689 177.865 177.300 -0.207 0.000 1.158 233 P CA 1.754 64.703 63.100 -0.252 0.000 0.895 233 P CB 0.456 31.799 31.700 -0.596 0.000 0.792 234 E N -0.384 119.646 120.200 -0.284 0.000 2.070 234 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 234 E C 2.062 178.639 176.600 -0.039 0.000 1.004 234 E CA 1.468 57.795 56.400 -0.121 0.000 0.805 234 E CB -0.739 28.901 29.700 -0.099 0.000 0.744 234 E HN 0.439 nan 8.360 nan 0.000 0.451 235 E N -0.044 120.134 120.200 -0.036 0.000 2.047 235 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 235 E C 2.165 178.775 176.600 0.016 0.000 0.987 235 E CA 0.931 57.329 56.400 -0.004 0.000 0.799 235 E CB -0.054 29.644 29.700 -0.004 0.000 0.752 235 E HN 0.026 nan 8.360 nan 0.000 0.449 236 V N 1.225 121.148 119.914 0.016 0.000 2.287 236 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 236 V C 2.297 178.495 176.094 0.175 0.000 1.053 236 V CA 1.988 64.330 62.300 0.069 0.000 1.027 236 V CB -0.702 31.161 31.823 0.067 0.000 0.646 236 V HN 0.387 nan 8.190 nan 0.000 0.447 237 A N -0.618 122.271 122.820 0.115 0.000 1.915 237 A HA -0.370 3.950 4.320 -0.000 0.000 0.220 237 A C 2.102 179.766 177.584 0.133 0.000 1.198 237 A CA 2.569 54.667 52.037 0.101 0.000 0.647 237 A CB -0.734 18.278 19.000 0.019 0.000 0.825 237 A HN 0.593 nan 8.150 nan 0.000 0.456 238 E N -0.561 119.683 120.200 0.074 0.000 2.118 238 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 238 E C 1.954 178.577 176.600 0.039 0.000 0.992 238 E CA 1.321 57.751 56.400 0.050 0.000 0.804 238 E CB -0.346 29.371 29.700 0.029 0.000 0.741 238 E HN 0.376 nan 8.360 nan 0.000 0.458 239 V N 0.177 120.106 119.914 0.024 0.000 2.287 239 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 239 V C 1.920 177.910 176.094 -0.175 0.000 1.053 239 V CA 1.891 64.145 62.300 -0.077 0.000 1.027 239 V CB -0.738 31.014 31.823 -0.117 0.000 0.646 239 V HN 0.241 nan 8.190 nan 0.000 0.447 240 F N -0.025 119.832 119.950 -0.155 0.000 2.111 240 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 240 F C 2.129 177.799 175.800 -0.217 0.000 1.088 240 F CA 1.980 59.860 58.000 -0.200 0.000 1.243 240 F CB -0.698 38.202 39.000 -0.167 0.000 0.996 240 F HN 0.075 nan 8.300 nan 0.000 0.483 241 L N -0.917 120.325 121.223 0.031 0.000 2.046 241 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 241 L C 2.372 179.213 176.870 -0.050 0.000 1.077 241 L CA 1.873 56.706 54.840 -0.012 0.000 0.747 241 L CB -1.236 40.834 42.059 0.018 0.000 0.896 241 L HN 0.077 nan 8.230 nan 0.000 0.432 242 T N -0.334 114.169 114.554 -0.084 0.000 2.652 242 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 242 T C 2.030 176.597 174.700 -0.222 0.000 1.039 242 T CA 1.464 63.508 62.100 -0.093 0.000 1.153 242 T CB -0.480 68.346 68.868 -0.070 0.000 0.863 242 T HN 0.443 nan 8.240 nan 0.000 0.428 243 A N 1.612 124.124 122.820 -0.513 0.000 1.873 243 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 243 A C 2.262 179.633 177.584 -0.356 0.000 1.193 243 A CA 1.631 53.136 52.037 -0.888 0.000 0.629 243 A CB -1.058 17.268 19.000 -1.123 0.000 0.826 243 A HN 0.389 nan 8.150 nan 0.000 0.447 244 L N -0.203 120.891 121.223 -0.215 0.000 2.081 244 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 244 L C 2.444 179.301 176.870 -0.022 0.000 1.080 244 L CA 2.150 56.944 54.840 -0.076 0.000 0.754 244 L CB -0.638 41.399 42.059 -0.036 0.000 0.893 244 L HN 0.410 nan 8.230 nan 0.000 0.433 245 R N -0.358 120.127 120.500 -0.024 0.000 2.066 245 R HA 0.233 4.573 4.340 -0.000 0.000 0.224 245 R C 1.059 177.347 176.300 -0.020 0.000 1.122 245 R CA 0.540 56.644 56.100 0.007 0.000 0.974 245 R CB -0.611 29.704 30.300 0.025 0.000 0.871 245 R HN 0.386 nan 8.270 nan 0.000 0.435 246 A N 2.981 125.782 122.820 -0.031 0.000 2.589 246 A HA -0.081 4.239 4.320 -0.000 0.000 0.265 246 A C -1.602 175.953 177.584 -0.048 0.000 0.973 246 A CA -0.508 51.525 52.037 -0.006 0.000 0.902 246 A CB -0.150 18.881 19.000 0.052 0.000 0.846 246 A HN 0.121 nan 8.150 nan 0.000 0.489 247 P HA -0.077 nan 4.420 nan 0.000 0.216 247 P C 0.407 177.639 177.300 -0.113 0.000 1.150 247 P CA 1.538 64.605 63.100 -0.056 0.000 0.837 247 P CB 0.175 31.863 31.700 -0.019 0.000 0.786 248 K N -0.575 119.777 120.400 -0.080 0.000 2.723 248 K HA 0.276 4.596 4.320 -0.000 0.000 0.229 248 K C -2.770 173.812 176.600 -0.030 0.000 1.022 248 K CA -2.158 54.073 56.287 -0.093 0.000 1.045 248 K CB 0.647 33.141 32.500 -0.009 0.000 1.227 248 K HN -0.106 nan 8.250 nan 0.000 0.516 249 P HA 0.067 nan 4.420 nan 0.000 0.271 249 P C -0.276 177.124 177.300 0.166 0.000 1.226 249 P CA -0.264 62.910 63.100 0.124 0.000 0.765 249 P CB 0.810 32.542 31.700 0.053 0.000 0.835 250 T N 0.620 115.248 114.554 0.122 0.000 2.726 250 T HA 0.063 4.412 4.350 -0.000 0.000 0.294 250 T C 1.205 175.926 174.700 0.035 0.000 1.013 250 T CA -0.689 61.389 62.100 -0.037 0.000 0.996 250 T CB 0.389 69.105 68.868 -0.252 0.000 1.016 250 T HN 0.163 nan 8.240 nan 0.000 0.529 251 L N -0.300 120.907 121.223 -0.026 0.000 2.217 251 L HA 0.216 4.556 4.340 -0.000 0.000 0.211 251 L C 1.001 177.838 176.870 -0.054 0.000 1.107 251 L CA 1.380 56.214 54.840 -0.011 0.000 0.783 251 L CB -0.430 41.614 42.059 -0.024 0.000 0.919 251 L HN 0.528 nan 8.230 nan 0.000 0.442 252 R N -1.382 119.023 120.500 -0.158 0.000 2.628 252 R HA 0.410 4.749 4.340 -0.000 0.000 0.288 252 R C -1.714 174.304 176.300 -0.471 0.000 0.980 252 R CA -0.627 55.304 56.100 -0.282 0.000 0.891 252 R CB 1.639 31.784 30.300 -0.257 0.000 1.188 252 R HN -0.110 nan 8.270 nan 0.000 0.450 253 Y N 1.425 121.471 120.300 -0.424 0.000 2.406 253 Y HA 0.403 4.953 4.550 -0.000 0.000 0.340 253 Y C -0.653 174.966 175.900 -0.469 0.000 0.975 253 Y CA -0.684 57.242 58.100 -0.290 0.000 1.056 253 Y CB 1.700 40.003 38.460 -0.262 0.000 1.210 253 Y HN 0.424 nan 8.280 nan 0.000 0.448 254 F N 1.516 121.457 119.950 -0.015 0.000 2.388 254 F HA 0.207 4.734 4.527 -0.000 0.000 0.358 254 F C 1.428 177.217 175.800 -0.018 0.000 1.122 254 F CA -0.726 57.254 58.000 -0.032 0.000 1.056 254 F CB 1.731 40.707 39.000 -0.040 0.000 1.155 254 F HN 0.603 nan 8.300 nan 0.000 0.461 255 T N -1.715 112.885 114.554 0.076 0.000 3.051 255 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 255 T C 0.715 175.458 174.700 0.071 0.000 1.127 255 T CA 1.258 63.383 62.100 0.043 0.000 1.107 255 T CB -0.211 68.654 68.868 -0.005 0.000 0.898 255 T HN 0.620 nan 8.240 nan 0.000 0.517 256 T N -1.182 113.445 114.554 0.122 0.000 2.792 256 T HA 0.468 4.818 4.350 -0.000 0.000 0.303 256 T C -1.046 173.720 174.700 0.110 0.000 1.310 256 T CA -0.707 61.447 62.100 0.090 0.000 1.007 256 T CB 2.018 70.942 68.868 0.094 0.000 1.335 256 T HN 0.029 nan 8.240 nan 0.000 0.504 257 E N -0.223 120.006 120.200 0.047 0.000 2.630 257 E HA 0.342 4.691 4.350 -0.000 0.000 0.218 257 E C 1.882 178.468 176.600 -0.025 0.000 0.977 257 E CA -0.316 56.080 56.400 -0.008 0.000 1.038 257 E CB 0.334 30.009 29.700 -0.041 0.000 1.051 257 E HN 0.456 nan 8.360 nan 0.000 0.487 258 R N -0.303 120.193 120.500 -0.006 0.000 2.083 258 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 258 R C 1.105 177.281 176.300 -0.206 0.000 1.137 258 R CA 1.442 57.467 56.100 -0.125 0.000 0.951 258 R CB -0.088 30.111 30.300 -0.168 0.000 0.851 258 R HN 0.202 nan 8.270 nan 0.000 0.434 259 F N 0.208 120.137 119.950 -0.036 0.000 2.456 259 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 259 F C 2.026 177.785 175.800 -0.069 0.000 1.104 259 F CA 0.154 58.139 58.000 -0.025 0.000 1.435 259 F CB -0.318 38.687 39.000 0.008 0.000 1.078 259 F HN -0.034 nan 8.300 nan 0.000 0.546 260 L N 1.043 122.268 121.223 0.004 0.000 2.040 260 L HA -0.295 4.045 4.340 -0.000 0.000 0.228 260 L C -0.168 176.649 176.870 -0.088 0.000 1.092 260 L CA 2.574 57.338 54.840 -0.126 0.000 0.805 260 L CB -1.687 40.256 42.059 -0.193 0.000 0.905 260 L HN 0.021 nan 8.230 nan 0.000 0.443 261 P HA -0.198 nan 4.420 nan 0.000 0.213 261 P C 1.961 179.264 177.300 0.005 0.000 1.170 261 P CA 1.379 64.457 63.100 -0.036 0.000 0.893 261 P CB -0.118 31.560 31.700 -0.037 0.000 0.784 262 L N -0.067 121.181 121.223 0.042 0.000 1.997 262 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 262 L C 2.641 179.561 176.870 0.082 0.000 1.074 262 L CA 1.678 56.595 54.840 0.127 0.000 0.763 262 L CB -1.862 40.335 42.059 0.229 0.000 0.890 262 L HN -0.098 nan 8.230 nan 0.000 0.434 263 L N -0.159 121.093 121.223 0.049 0.000 2.034 263 L HA -0.320 4.019 4.340 -0.000 0.000 0.217 263 L C 2.688 179.517 176.870 -0.068 0.000 1.077 263 L CA 2.270 57.086 54.840 -0.040 0.000 0.769 263 L CB -0.831 41.170 42.059 -0.096 0.000 0.890 263 L HN 0.441 nan 8.230 nan 0.000 0.435 264 R N -1.109 119.355 120.500 -0.059 0.000 2.119 264 R HA -0.125 4.215 4.340 -0.000 0.000 0.222 264 R C 2.229 178.519 176.300 -0.017 0.000 1.088 264 R CA 1.209 57.277 56.100 -0.052 0.000 0.984 264 R CB -0.343 29.924 30.300 -0.056 0.000 0.884 264 R HN 0.465 nan 8.270 nan 0.000 0.447 265 M N 1.162 120.772 119.600 0.017 0.000 2.082 265 M HA -0.290 4.190 4.480 -0.000 0.000 0.258 265 M C 2.331 178.661 176.300 0.050 0.000 1.071 265 M CA 1.850 57.183 55.300 0.054 0.000 1.103 265 M CB -0.184 32.487 32.600 0.120 0.000 1.307 265 M HN 0.036 nan 8.290 nan 0.000 0.409 266 R N 0.290 120.809 120.500 0.032 0.000 2.179 266 R HA -0.236 4.103 4.340 -0.000 0.000 0.238 266 R C 2.222 178.505 176.300 -0.028 0.000 1.119 266 R CA 2.798 58.867 56.100 -0.051 0.000 0.915 266 R CB -0.857 29.286 30.300 -0.261 0.000 0.870 266 R HN 0.553 nan 8.270 nan 0.000 0.432 267 L N 0.679 121.873 121.223 -0.048 0.000 2.064 267 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 267 L C 2.408 179.270 176.870 -0.012 0.000 1.077 267 L CA 2.116 56.936 54.840 -0.034 0.000 0.766 267 L CB -1.174 40.858 42.059 -0.046 0.000 0.890 267 L HN 0.585 nan 8.230 nan 0.000 0.435 268 D N -0.083 120.315 120.400 -0.003 0.000 2.312 268 D HA -0.147 4.492 4.640 -0.000 0.000 0.211 268 D C 0.368 176.679 176.300 0.019 0.000 0.964 268 D CA 0.481 54.485 54.000 0.007 0.000 0.877 268 D CB 0.122 40.927 40.800 0.008 0.000 0.924 268 D HN 0.303 nan 8.370 nan 0.000 0.515 269 D N 0.441 120.860 120.400 0.032 0.000 2.414 269 D HA 0.178 4.818 4.640 -0.000 0.000 0.232 269 D C -1.416 174.907 176.300 0.039 0.000 1.070 269 D CA -2.038 51.987 54.000 0.042 0.000 0.839 269 D CB 1.881 42.721 40.800 0.067 0.000 1.079 269 D HN -0.141 nan 8.370 nan 0.000 0.521 270 P HA -0.203 nan 4.420 nan 0.000 0.216 270 P C 0.934 178.252 177.300 0.031 0.000 1.157 270 P CA 1.166 64.281 63.100 0.025 0.000 0.880 270 P CB 0.034 31.745 31.700 0.019 0.000 0.791 271 S N -2.199 113.522 115.700 0.035 0.000 2.558 271 S HA 0.276 4.746 4.470 -0.000 0.000 0.217 271 S C 1.797 176.430 174.600 0.054 0.000 0.975 271 S CA 0.485 58.707 58.200 0.036 0.000 0.912 271 S CB -1.082 62.137 63.200 0.031 0.000 0.776 271 S HN 0.361 nan 8.310 nan 0.000 0.526 272 G N 1.629 110.474 108.800 0.075 0.000 2.205 272 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.269 272 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.269 272 G C 1.094 176.080 174.900 0.143 0.000 0.977 272 G CA 0.933 46.109 45.100 0.126 0.000 0.652 272 G HN 0.931 nan 8.290 nan 0.000 0.539 273 S N 0.136 115.890 115.700 0.089 0.000 2.355 273 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 273 S C 1.737 176.380 174.600 0.071 0.000 1.031 273 S CA 1.543 59.781 58.200 0.063 0.000 0.993 273 S CB -0.580 62.642 63.200 0.037 0.000 0.859 273 S HN 0.697 nan 8.310 nan 0.000 0.453 274 N N 1.110 119.859 118.700 0.082 0.000 2.020 274 N HA -0.258 4.482 4.740 -0.000 0.000 0.200 274 N C 1.584 177.155 175.510 0.102 0.000 1.054 274 N CA 1.987 55.088 53.050 0.084 0.000 0.874 274 N CB -0.602 37.943 38.487 0.097 0.000 1.075 274 N HN 0.419 nan 8.380 nan 0.000 0.446 275 Y N 1.919 122.250 120.300 0.051 0.000 2.029 275 Y HA -0.345 4.205 4.550 -0.000 0.000 0.269 275 Y C 2.141 178.091 175.900 0.084 0.000 1.201 275 Y CA 1.695 59.836 58.100 0.068 0.000 1.115 275 Y CB -0.858 37.645 38.460 0.072 0.000 0.945 275 Y HN -0.072 nan 8.280 nan 0.000 0.497 276 V N -0.488 119.358 119.914 -0.114 0.000 2.324 276 V HA -0.397 3.723 4.120 -0.000 0.000 0.250 276 V C 2.292 178.322 176.094 -0.108 0.000 1.060 276 V CA 2.469 64.671 62.300 -0.163 0.000 1.042 276 V CB -1.416 30.399 31.823 -0.012 0.000 0.650 276 V HN 0.540 nan 8.190 nan 0.000 0.450 277 T N 0.140 114.667 114.554 -0.045 0.000 2.701 277 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 277 T C 2.115 176.827 174.700 0.020 0.000 1.040 277 T CA 1.596 63.705 62.100 0.015 0.000 1.147 277 T CB -0.516 68.364 68.868 0.020 0.000 0.865 277 T HN 0.594 nan 8.240 nan 0.000 0.426 278 A N 2.010 124.808 122.820 -0.036 0.000 1.859 278 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 278 A C 2.250 179.791 177.584 -0.072 0.000 1.242 278 A CA 2.497 54.513 52.037 -0.036 0.000 0.661 278 A CB -1.075 17.916 19.000 -0.015 0.000 0.842 278 A HN 0.378 nan 8.150 nan 0.000 0.455 279 M N -1.070 118.382 119.600 -0.247 0.000 2.226 279 M HA -0.254 4.226 4.480 -0.000 0.000 0.257 279 M C 2.019 178.297 176.300 -0.035 0.000 1.070 279 M CA 2.763 57.947 55.300 -0.194 0.000 1.087 279 M CB -1.203 31.149 32.600 -0.414 0.000 1.278 279 M HN 0.718 nan 8.290 nan 0.000 0.426 280 H N -0.536 118.517 119.070 -0.028 0.000 2.353 280 H HA -0.216 4.340 4.556 -0.000 0.000 0.298 280 H C 2.112 177.539 175.328 0.165 0.000 1.103 280 H CA 2.855 58.996 56.048 0.155 0.000 1.293 280 H CB -0.248 29.585 29.762 0.117 0.000 1.372 280 H HN 0.511 nan 8.280 nan 0.000 0.501 281 R N 0.087 120.641 120.500 0.090 0.000 2.075 281 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 281 R C 2.090 178.365 176.300 -0.041 0.000 1.126 281 R CA 1.680 57.802 56.100 0.037 0.000 0.963 281 R CB -0.207 30.144 30.300 0.085 0.000 0.858 281 R HN 0.262 nan 8.270 nan 0.000 0.435 282 E N 0.429 120.607 120.200 -0.037 0.000 2.160 282 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 282 E C 1.725 178.263 176.600 -0.103 0.000 0.991 282 E CA 1.302 57.672 56.400 -0.050 0.000 0.810 282 E CB -0.012 29.675 29.700 -0.022 0.000 0.742 282 E HN 0.275 nan 8.360 nan 0.000 0.466 283 V N -1.068 118.727 119.914 -0.199 0.000 2.788 283 V HA 0.010 4.130 4.120 -0.000 0.000 0.241 283 V C 0.608 176.383 176.094 -0.530 0.000 1.083 283 V CA 0.735 62.803 62.300 -0.386 0.000 1.103 283 V CB -0.076 31.454 31.823 -0.488 0.000 0.800 283 V HN 0.120 nan 8.190 nan 0.000 0.476 284 F N 1.156 120.993 119.950 -0.189 0.000 2.925 284 F HA 0.641 5.168 4.527 0.000 0.000 0.302 284 F C 1.286 176.997 175.800 -0.148 0.000 1.189 284 F CA -0.060 57.838 58.000 -0.170 0.000 1.346 284 F CB -0.406 38.426 39.000 -0.280 0.000 0.954 284 F HN 0.187 nan 8.300 nan 0.000 0.506 285 G N 0.000 108.798 108.800 -0.004 0.000 5.446 285 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 285 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 285 G CA 0.000 45.116 45.100 0.027 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925