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 2wnq_1_C DATA FIRST_RESID 1 DATA SEQUENCE HATNLRGVMA ALLTPFDQQQ ALDKASLRRL VQFNIQQGID GLYVGGSTGE DATA SEQUENCE AFVQSLSERE QVLEIVAEEA KGKIKLIAHV GCVSTAESQQ LAASAKRYGF DATA SEQUENCE DAVSAVTPFY YPFSFEEHCD HYRAIIDSAD GLPMVVYNIP ALSGVKLTLD DATA SEQUENCE QINTLVTLPG VGALKQTSGD LYQMEQIRRE HPDLVLYNGY DNIFASGLLA DATA SEQUENCE GADGGIGSTY NIMGWRYQGI VKALKEGDIQ TAQKLQTECN KVIDLLIKTG DATA SEQUENCE VFRGLKTVLH YMDVVSVPLC RKPFGPVDEK YLPELKALAQ QLMQER 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.338 175.328 0.016 0.000 0.993 1 H CA 0.000 56.057 56.048 0.015 0.000 1.023 1 H CB 0.000 29.771 29.762 0.016 0.000 1.292 2 A N 1.025 123.606 122.820 -0.397 0.000 1.917 2 A HA -0.214 4.132 4.320 0.043 0.000 0.219 2 A C 2.421 179.973 177.584 -0.054 0.000 1.182 2 A CA 2.785 54.719 52.037 -0.172 0.000 0.633 2 A CB -1.401 17.435 19.000 -0.274 0.000 0.819 2 A HN 0.601 nan 8.150 nan 0.000 0.448 3 T N 1.294 115.809 114.554 -0.064 0.000 2.822 3 T HA -0.216 4.160 4.350 0.043 0.000 0.270 3 T C 1.830 176.537 174.700 0.012 0.000 1.064 3 T CA 1.914 63.995 62.100 -0.032 0.000 1.131 3 T CB -0.785 68.066 68.868 -0.028 0.000 0.858 3 T HN 0.834 nan 8.240 nan 0.000 0.483 4 N N 1.565 120.285 118.700 0.035 0.000 2.205 4 N HA -0.109 4.657 4.740 0.043 0.000 0.186 4 N C 1.867 177.425 175.510 0.081 0.000 1.015 4 N CA 1.302 54.386 53.050 0.056 0.000 0.862 4 N CB -0.955 37.570 38.487 0.063 0.000 0.986 4 N HN 0.455 nan 8.380 nan 0.000 0.429 5 L N -0.431 120.849 121.223 0.095 0.000 2.395 5 L HA 0.086 4.452 4.340 0.043 0.000 0.218 5 L C 1.349 178.330 176.870 0.185 0.000 1.130 5 L CA -0.105 54.832 54.840 0.162 0.000 0.826 5 L CB -0.360 41.813 42.059 0.189 0.000 0.941 5 L HN 0.064 nan 8.230 nan 0.000 0.451 6 R N 0.943 121.487 120.500 0.073 0.000 2.494 6 R HA 0.224 4.590 4.340 0.043 0.000 0.291 6 R C 0.325 176.712 176.300 0.145 0.000 0.953 6 R CA 1.060 57.189 56.100 0.049 0.000 1.098 6 R CB 0.094 30.397 30.300 0.004 0.000 0.911 6 R HN 0.316 nan 8.270 nan 0.000 0.407 7 G N 1.241 110.172 108.800 0.218 0.000 2.320 7 G HA2 -0.038 3.948 3.960 0.043 0.000 0.274 7 G HA3 -0.038 3.948 3.960 0.043 0.000 0.274 7 G C -1.592 173.482 174.900 0.290 0.000 1.324 7 G CA -0.617 44.615 45.100 0.221 0.000 0.957 7 G HN 0.448 nan 8.290 nan 0.000 0.481 8 V N 2.061 122.097 119.914 0.203 0.000 2.304 8 V HA 0.540 4.686 4.120 0.043 0.000 0.269 8 V C -0.002 176.192 176.094 0.167 0.000 1.036 8 V CA -0.348 62.047 62.300 0.159 0.000 0.840 8 V CB 0.939 32.755 31.823 -0.012 0.000 1.036 8 V HN 0.558 nan 8.190 nan 0.000 0.466 9 M N 4.102 123.833 119.600 0.218 0.000 2.101 9 M HA 0.547 5.053 4.480 0.043 0.000 0.340 9 M C 0.248 176.607 176.300 0.099 0.000 1.057 9 M CA -0.571 54.794 55.300 0.107 0.000 0.984 9 M CB 1.326 33.883 32.600 -0.070 0.000 1.560 9 M HN 0.574 nan 8.290 nan 0.000 0.435 10 A N 3.060 125.962 122.820 0.135 0.000 2.450 10 A HA 0.594 4.940 4.320 0.043 0.000 0.255 10 A C 0.601 178.143 177.584 -0.069 0.000 1.096 10 A CA -0.415 51.634 52.037 0.021 0.000 0.778 10 A CB 0.096 19.155 19.000 0.098 0.000 1.031 10 A HN 0.922 nan 8.150 nan 0.000 0.494 11 A N 3.237 125.928 122.820 -0.215 0.000 2.545 11 A HA 0.431 4.777 4.320 0.043 0.000 0.297 11 A C 0.184 177.720 177.584 -0.079 0.000 1.340 11 A CA -0.305 51.682 52.037 -0.083 0.000 1.016 11 A CB -0.688 18.204 19.000 -0.180 0.000 1.122 11 A HN 1.100 nan 8.150 nan 0.000 0.537 12 L N 3.551 124.756 121.223 -0.030 0.000 2.513 12 L HA 0.180 4.546 4.340 0.043 0.000 0.272 12 L C 0.162 176.949 176.870 -0.138 0.000 1.187 12 L CA 0.434 55.238 54.840 -0.061 0.000 0.895 12 L CB 0.043 42.084 42.059 -0.031 0.000 1.147 12 L HN 0.605 nan 8.230 nan 0.000 0.483 13 L N 4.230 125.358 121.223 -0.158 0.000 2.452 13 L HA 0.236 4.602 4.340 0.043 0.000 0.267 13 L C 0.523 177.242 176.870 -0.252 0.000 1.188 13 L CA -0.112 54.590 54.840 -0.230 0.000 0.821 13 L CB 0.333 42.277 42.059 -0.192 0.000 1.102 13 L HN 0.582 nan 8.230 nan 0.000 0.470 14 T N 2.784 117.131 114.554 -0.347 0.000 2.853 14 T HA 0.329 4.705 4.350 0.043 0.000 0.317 14 T C -2.417 171.808 174.700 -0.792 0.000 1.059 14 T CA -1.224 60.574 62.100 -0.503 0.000 0.954 14 T CB 1.060 69.623 68.868 -0.509 0.000 0.994 14 T HN 0.262 nan 8.240 nan 0.000 0.479 15 P HA 0.431 nan 4.420 nan 0.000 0.275 15 P C -0.853 176.048 177.300 -0.664 0.000 1.227 15 P CA -0.345 62.459 63.100 -0.494 0.000 0.781 15 P CB 0.464 32.012 31.700 -0.254 0.000 0.906 16 F N 0.425 120.340 119.950 -0.059 0.000 2.631 16 F HA 0.420 4.974 4.527 0.045 0.000 0.328 16 F C 0.762 176.532 175.800 -0.050 0.000 1.067 16 F CA -0.570 57.403 58.000 -0.045 0.000 0.969 16 F CB 0.806 39.785 39.000 -0.035 0.000 1.332 16 F HN 0.267 nan 8.300 nan 0.000 0.490 17 D N -0.746 119.761 120.400 0.179 0.000 2.549 17 D HA 0.252 4.918 4.640 0.043 0.000 0.270 17 D C 0.693 177.023 176.300 0.051 0.000 1.181 17 D CA -0.483 53.560 54.000 0.071 0.000 1.070 17 D CB 0.383 41.210 40.800 0.046 0.000 1.154 17 D HN 0.454 nan 8.370 nan 0.000 0.602 18 Q N -1.501 118.308 119.800 0.016 0.000 2.234 18 Q HA -0.151 4.215 4.340 0.043 0.000 0.206 18 Q C 1.259 177.261 176.000 0.003 0.000 0.980 18 Q CA 1.706 57.510 55.803 0.002 0.000 0.869 18 Q CB -0.071 28.664 28.738 -0.006 0.000 0.912 18 Q HN 0.461 nan 8.270 nan 0.000 0.436 19 Q N -0.576 119.229 119.800 0.008 0.000 2.280 19 Q HA 0.118 4.484 4.340 0.043 0.000 0.202 19 Q C -0.335 175.655 176.000 -0.017 0.000 0.903 19 Q CA 0.206 56.008 55.803 -0.002 0.000 0.948 19 Q CB 0.612 29.351 28.738 0.003 0.000 1.058 19 Q HN 0.271 nan 8.270 nan 0.000 0.493 20 Q N -2.721 117.068 119.800 -0.018 0.000 2.342 20 Q HA -0.228 4.138 4.340 0.043 0.000 0.196 20 Q C -0.169 175.808 176.000 -0.039 0.000 0.629 20 Q CA 0.714 56.450 55.803 -0.111 0.000 1.365 20 Q CB -2.124 26.497 28.738 -0.195 0.000 1.406 20 Q HN 0.431 nan 8.270 nan 0.000 0.840 21 A N 1.157 124.018 122.820 0.068 0.000 2.407 21 A HA 0.468 4.814 4.320 0.043 0.000 0.248 21 A C 0.576 178.315 177.584 0.259 0.000 1.082 21 A CA -0.341 51.767 52.037 0.120 0.000 0.785 21 A CB 0.295 19.335 19.000 0.066 0.000 1.020 21 A HN 0.281 nan 8.150 nan 0.000 0.489 22 L N 1.719 123.097 121.223 0.259 0.000 2.578 22 L HA -0.025 4.341 4.340 0.043 0.000 0.279 22 L C 0.226 177.127 176.870 0.052 0.000 1.227 22 L CA 0.214 55.155 54.840 0.168 0.000 0.900 22 L CB 0.199 42.307 42.059 0.082 0.000 1.144 22 L HN 0.696 nan 8.230 nan 0.000 0.496 23 D N 3.806 124.189 120.400 -0.030 0.000 2.467 23 D HA 0.121 4.787 4.640 0.043 0.000 0.220 23 D C 0.684 176.944 176.300 -0.066 0.000 1.103 23 D CA -0.291 53.686 54.000 -0.040 0.000 0.886 23 D CB 0.999 41.769 40.800 -0.050 0.000 1.025 23 D HN 0.388 nan 8.370 nan 0.000 0.514 24 K N 1.967 122.341 120.400 -0.042 0.000 2.167 24 K HA -0.010 4.336 4.320 0.043 0.000 0.203 24 K C 1.839 178.414 176.600 -0.042 0.000 1.052 24 K CA 0.857 57.116 56.287 -0.047 0.000 0.956 24 K CB 0.203 32.682 32.500 -0.034 0.000 0.735 24 K HN 0.371 nan 8.250 nan 0.000 0.451 25 A N 1.270 124.071 122.820 -0.031 0.000 1.877 25 A HA -0.156 4.190 4.320 0.043 0.000 0.216 25 A C 2.201 179.767 177.584 -0.030 0.000 1.186 25 A CA 1.880 53.903 52.037 -0.024 0.000 0.620 25 A CB -0.569 18.421 19.000 -0.016 0.000 0.822 25 A HN 0.162 nan 8.150 nan 0.000 0.443 26 S N -0.666 115.008 115.700 -0.043 0.000 2.423 26 S HA -0.087 4.409 4.470 0.043 0.000 0.231 26 S C 1.813 176.372 174.600 -0.068 0.000 1.014 26 S CA 1.228 59.395 58.200 -0.055 0.000 0.965 26 S CB -0.346 62.812 63.200 -0.070 0.000 0.785 26 S HN 0.500 nan 8.310 nan 0.000 0.495 27 L N 2.124 123.299 121.223 -0.080 0.000 2.027 27 L HA -0.011 4.355 4.340 0.043 0.000 0.206 27 L C 2.233 179.077 176.870 -0.043 0.000 1.074 27 L CA 1.628 56.419 54.840 -0.080 0.000 0.745 27 L CB -0.374 41.628 42.059 -0.096 0.000 0.898 27 L HN 0.087 nan 8.230 nan 0.000 0.433 28 R N -0.640 119.840 120.500 -0.034 0.000 2.094 28 R HA -0.227 4.139 4.340 0.043 0.000 0.239 28 R C 2.496 178.799 176.300 0.005 0.000 1.137 28 R CA 2.036 58.126 56.100 -0.016 0.000 0.943 28 R CB -0.577 29.714 30.300 -0.016 0.000 0.850 28 R HN 0.349 nan 8.270 nan 0.000 0.433 29 R N 0.637 121.140 120.500 0.005 0.000 2.094 29 R HA -0.182 4.184 4.340 0.043 0.000 0.239 29 R C 2.321 178.659 176.300 0.062 0.000 1.137 29 R CA 1.581 57.699 56.100 0.029 0.000 0.943 29 R CB -0.419 29.884 30.300 0.005 0.000 0.850 29 R HN 0.115 nan 8.270 nan 0.000 0.433 30 L N 0.477 121.713 121.223 0.022 0.000 2.083 30 L HA -0.128 4.238 4.340 0.043 0.000 0.209 30 L C 2.010 178.943 176.870 0.106 0.000 1.083 30 L CA 1.519 56.390 54.840 0.051 0.000 0.752 30 L CB -0.360 41.687 42.059 -0.021 0.000 0.899 30 L HN 0.029 nan 8.230 nan 0.000 0.433 31 V N -0.373 119.574 119.914 0.055 0.000 2.343 31 V HA -0.278 3.868 4.120 0.043 0.000 0.247 31 V C 2.663 178.800 176.094 0.071 0.000 1.051 31 V CA 1.713 64.043 62.300 0.050 0.000 1.036 31 V CB -0.755 31.075 31.823 0.012 0.000 0.654 31 V HN 0.513 nan 8.190 nan 0.000 0.451 32 Q N -0.962 118.886 119.800 0.080 0.000 2.079 32 Q HA -0.156 4.210 4.340 0.043 0.000 0.200 32 Q C 2.121 178.191 176.000 0.116 0.000 0.974 32 Q CA 1.628 57.477 55.803 0.078 0.000 0.840 32 Q CB -0.586 28.193 28.738 0.069 0.000 0.898 32 Q HN 0.655 nan 8.270 nan 0.000 0.430 33 F N 2.295 122.261 119.950 0.028 0.000 2.202 33 F HA -0.175 4.381 4.527 0.048 0.000 0.301 33 F C 1.856 177.702 175.800 0.076 0.000 1.082 33 F CA 1.028 59.059 58.000 0.052 0.000 1.313 33 F CB -0.011 39.022 39.000 0.054 0.000 1.024 33 F HN 0.097 nan 8.300 nan 0.000 0.495 34 N N 0.722 119.533 118.700 0.185 0.000 2.080 34 N HA -0.149 4.617 4.740 0.043 0.000 0.189 34 N C 2.090 177.621 175.510 0.034 0.000 1.036 34 N CA 1.852 54.968 53.050 0.110 0.000 0.846 34 N CB -0.369 38.190 38.487 0.120 0.000 1.015 34 N HN 0.323 nan 8.380 nan 0.000 0.423 35 I N 1.484 122.070 120.570 0.028 0.000 2.248 35 I HA -0.274 3.922 4.170 0.043 0.000 0.248 35 I C 1.867 177.973 176.117 -0.018 0.000 1.107 35 I CA 1.350 62.655 61.300 0.008 0.000 1.373 35 I CB -0.141 37.863 38.000 0.006 0.000 1.055 35 I HN 0.164 nan 8.210 nan 0.000 0.418 36 Q N -0.312 119.454 119.800 -0.057 0.000 2.408 36 Q HA -0.057 4.309 4.340 0.043 0.000 0.205 36 Q C 2.003 177.921 176.000 -0.136 0.000 0.919 36 Q CA 0.198 55.945 55.803 -0.093 0.000 0.932 36 Q CB 0.208 28.886 28.738 -0.099 0.000 1.058 36 Q HN 0.514 nan 8.270 nan 0.000 0.517 37 Q N -0.300 119.414 119.800 -0.144 0.000 2.226 37 Q HA -0.106 4.260 4.340 0.043 0.000 0.204 37 Q C 0.831 176.874 176.000 0.072 0.000 0.975 37 Q CA 1.099 56.903 55.803 0.002 0.000 0.866 37 Q CB 0.144 28.948 28.738 0.111 0.000 0.915 37 Q HN 0.559 nan 8.270 nan 0.000 0.440 38 G N 0.336 109.154 108.800 0.029 0.000 2.143 38 G HA2 -0.214 3.772 3.960 0.043 0.000 0.175 38 G HA3 -0.214 3.772 3.960 0.043 0.000 0.175 38 G C -0.107 174.822 174.900 0.048 0.000 1.004 38 G CA -0.353 44.770 45.100 0.039 0.000 0.671 38 G HN 0.214 nan 8.290 nan 0.000 0.512 39 I N 1.440 122.039 120.570 0.049 0.000 2.813 39 I HA 0.215 4.411 4.170 0.043 0.000 0.287 39 I C 1.336 177.484 176.117 0.052 0.000 1.196 39 I CA 0.177 61.509 61.300 0.053 0.000 1.421 39 I CB 0.623 38.663 38.000 0.067 0.000 1.365 39 I HN 0.172 nan 8.210 nan 0.000 0.591 40 D N 4.371 124.810 120.400 0.064 0.000 2.249 40 D HA 0.145 4.811 4.640 0.043 0.000 0.205 40 D C 0.568 176.910 176.300 0.070 0.000 0.962 40 D CA 0.950 54.992 54.000 0.070 0.000 0.860 40 D CB 0.409 41.264 40.800 0.092 0.000 0.955 40 D HN 0.678 nan 8.370 nan 0.000 0.505 41 G N -0.411 108.433 108.800 0.075 0.000 2.349 41 G HA2 0.465 4.451 3.960 0.043 0.000 0.294 41 G HA3 0.465 4.451 3.960 0.043 0.000 0.294 41 G C -1.970 172.976 174.900 0.077 0.000 1.380 41 G CA -0.788 44.353 45.100 0.069 0.000 0.811 41 G HN 0.015 nan 8.290 nan 0.000 0.519 42 L N -0.023 121.246 121.223 0.077 0.000 2.362 42 L HA 0.535 4.901 4.340 0.043 0.000 0.271 42 L C -1.399 175.555 176.870 0.141 0.000 1.002 42 L CA -1.012 53.882 54.840 0.089 0.000 0.818 42 L CB 2.582 44.678 42.059 0.062 0.000 1.298 42 L HN 0.638 nan 8.230 nan 0.000 0.420 43 Y N 3.062 123.352 120.300 -0.015 0.000 2.402 43 Y HA 0.534 5.109 4.550 0.042 0.000 0.332 43 Y C -0.739 175.161 175.900 -0.001 0.000 0.960 43 Y CA -0.652 57.435 58.100 -0.020 0.000 1.228 43 Y CB 1.172 39.558 38.460 -0.124 0.000 1.120 43 Y HN 0.192 nan 8.280 nan 0.000 0.491 44 V N 5.318 125.123 119.914 -0.182 0.000 2.435 44 V HA 0.558 4.704 4.120 0.043 0.000 0.290 44 V C 0.738 176.715 176.094 -0.194 0.000 1.030 44 V CA -0.160 62.080 62.300 -0.100 0.000 0.881 44 V CB 1.034 32.899 31.823 0.071 0.000 0.983 44 V HN 1.020 nan 8.190 nan 0.000 0.445 45 G N 3.416 112.129 108.800 -0.145 0.000 2.147 45 G HA2 -0.142 3.844 3.960 0.043 0.000 0.244 45 G HA3 -0.142 3.844 3.960 0.043 0.000 0.244 45 G C 0.517 175.357 174.900 -0.099 0.000 1.005 45 G CA 0.068 45.089 45.100 -0.132 0.000 0.713 45 G HN 1.324 nan 8.290 nan 0.000 0.515 46 G N -0.526 108.185 108.800 -0.149 0.000 2.588 46 G HA2 0.527 4.513 3.960 0.043 0.000 0.278 46 G HA3 0.527 4.513 3.960 0.043 0.000 0.278 46 G C 1.327 176.047 174.900 -0.300 0.000 1.307 46 G CA 0.869 45.842 45.100 -0.211 0.000 1.016 46 G HN 0.680 nan 8.290 nan 0.000 0.503 47 S N -0.702 114.866 115.700 -0.220 0.000 2.372 47 S HA -0.199 4.297 4.470 0.043 0.000 0.227 47 S C 2.542 177.036 174.600 -0.177 0.000 1.044 47 S CA 2.094 60.268 58.200 -0.044 0.000 1.050 47 S CB -0.613 62.715 63.200 0.214 0.000 0.901 47 S HN 0.654 nan 8.310 nan 0.000 0.447 48 T N 1.293 115.689 114.554 -0.264 0.000 2.803 48 T HA -0.066 4.310 4.350 0.043 0.000 0.269 48 T C 1.723 175.977 174.700 -0.744 0.000 1.052 48 T CA 1.305 62.967 62.100 -0.731 0.000 1.136 48 T CB -0.553 68.093 68.868 -0.371 0.000 0.864 48 T HN 0.570 nan 8.240 nan 0.000 0.467 49 G N 0.378 108.938 108.800 -0.401 0.000 3.124 49 G HA2 0.154 4.140 3.960 0.043 0.000 0.212 49 G HA3 0.154 4.140 3.960 0.043 0.000 0.212 49 G C 0.147 174.908 174.900 -0.232 0.000 1.181 49 G CA -0.201 44.713 45.100 -0.309 0.000 0.803 49 G HN 0.584 nan 8.290 nan 0.000 0.529 50 E N -1.544 118.518 120.200 -0.230 0.000 2.476 50 E HA -0.307 4.069 4.350 0.043 0.000 0.251 50 E C 1.752 178.329 176.600 -0.038 0.000 1.130 50 E CA 0.057 56.456 56.400 -0.003 0.000 0.736 50 E CB -1.394 28.419 29.700 0.189 0.000 1.298 50 E HN 0.525 nan 8.360 nan 0.000 0.400 51 A N -0.237 122.407 122.820 -0.294 0.000 1.986 51 A HA -0.172 4.174 4.320 0.043 0.000 0.220 51 A C 1.441 178.846 177.584 -0.299 0.000 1.171 51 A CA 1.657 53.441 52.037 -0.422 0.000 0.640 51 A CB -0.349 18.186 19.000 -0.774 0.000 0.811 51 A HN 0.326 nan 8.150 nan 0.000 0.451 52 F N -1.067 118.975 119.950 0.153 0.000 2.765 52 F HA 0.167 4.720 4.527 0.043 0.000 0.302 52 F C 1.538 177.416 175.800 0.131 0.000 1.111 52 F CA 0.418 58.518 58.000 0.166 0.000 1.359 52 F CB 0.131 39.230 39.000 0.165 0.000 1.097 52 F HN 0.129 nan 8.300 nan 0.000 0.577 53 V N -2.714 117.330 119.914 0.217 0.000 3.085 53 V HA 0.364 4.510 4.120 0.043 0.000 0.345 53 V C 0.029 176.172 176.094 0.081 0.000 1.397 53 V CA -0.221 62.161 62.300 0.137 0.000 1.165 53 V CB -0.655 31.242 31.823 0.123 0.000 1.153 53 V HN 0.129 nan 8.190 nan 0.000 0.495 54 Q N 1.337 121.196 119.800 0.098 0.000 2.301 54 Q HA 0.655 5.020 4.340 0.043 0.000 0.267 54 Q C 0.184 176.226 176.000 0.070 0.000 1.035 54 Q CA -0.265 55.586 55.803 0.080 0.000 0.856 54 Q CB 2.374 31.166 28.738 0.091 0.000 1.337 54 Q HN 0.685 nan 8.270 nan 0.000 0.450 55 S N 0.613 116.345 115.700 0.053 0.000 2.645 55 S HA 0.254 4.750 4.470 0.043 0.000 0.266 55 S C 1.168 175.791 174.600 0.038 0.000 1.258 55 S CA -0.621 57.605 58.200 0.043 0.000 0.990 55 S CB 0.444 63.663 63.200 0.032 0.000 0.967 55 S HN 0.656 nan 8.310 nan 0.000 0.556 56 L N 0.843 122.083 121.223 0.029 0.000 2.042 56 L HA -0.113 4.253 4.340 0.043 0.000 0.210 56 L C 3.058 179.940 176.870 0.021 0.000 1.076 56 L CA 1.671 56.521 54.840 0.017 0.000 0.749 56 L CB -0.985 41.077 42.059 0.006 0.000 0.893 56 L HN 0.890 nan 8.230 nan 0.000 0.432 57 S N -0.196 115.519 115.700 0.025 0.000 2.359 57 S HA -0.221 4.275 4.470 0.043 0.000 0.224 57 S C 1.840 176.461 174.600 0.035 0.000 1.035 57 S CA 1.657 59.877 58.200 0.032 0.000 1.018 57 S CB -0.118 63.099 63.200 0.028 0.000 0.876 57 S HN 0.439 nan 8.310 nan 0.000 0.448 58 E N 0.431 120.653 120.200 0.037 0.000 2.070 58 E HA -0.184 4.192 4.350 0.043 0.000 0.197 58 E C 2.476 179.093 176.600 0.029 0.000 1.004 58 E CA 1.386 57.813 56.400 0.045 0.000 0.805 58 E CB -0.157 29.587 29.700 0.074 0.000 0.744 58 E HN 0.461 nan 8.360 nan 0.000 0.451 59 R N 0.736 121.248 120.500 0.021 0.000 2.081 59 R HA -0.154 4.212 4.340 0.043 0.000 0.235 59 R C 2.284 178.588 176.300 0.006 0.000 1.131 59 R CA 1.486 57.583 56.100 -0.006 0.000 0.960 59 R CB -0.181 30.104 30.300 -0.025 0.000 0.856 59 R HN 0.237 nan 8.270 nan 0.000 0.436 60 E N 0.521 120.749 120.200 0.045 0.000 2.077 60 E HA -0.240 4.136 4.350 0.043 0.000 0.193 60 E C 2.146 178.784 176.600 0.064 0.000 0.989 60 E CA 1.171 57.657 56.400 0.145 0.000 0.800 60 E CB 0.002 29.808 29.700 0.176 0.000 0.746 60 E HN 0.390 nan 8.360 nan 0.000 0.452 61 Q N 0.222 120.026 119.800 0.007 0.000 2.050 61 Q HA -0.161 4.205 4.340 0.043 0.000 0.202 61 Q C 2.395 178.342 176.000 -0.089 0.000 0.980 61 Q CA 1.468 57.239 55.803 -0.054 0.000 0.840 61 Q CB -0.026 28.700 28.738 -0.020 0.000 0.898 61 Q HN 0.157 nan 8.270 nan 0.000 0.424 62 V N 1.198 121.079 119.914 -0.055 0.000 2.255 62 V HA -0.299 3.847 4.120 0.043 0.000 0.247 62 V C 2.246 178.318 176.094 -0.037 0.000 1.051 62 V CA 1.740 64.006 62.300 -0.057 0.000 1.018 62 V CB -0.644 31.143 31.823 -0.059 0.000 0.641 62 V HN 0.358 nan 8.190 nan 0.000 0.445 63 L N -0.265 120.949 121.223 -0.015 0.000 2.042 63 L HA -0.239 4.127 4.340 0.043 0.000 0.210 63 L C 2.652 179.556 176.870 0.058 0.000 1.076 63 L CA 2.060 56.962 54.840 0.104 0.000 0.749 63 L CB -0.621 41.473 42.059 0.059 0.000 0.893 63 L HN 0.442 nan 8.230 nan 0.000 0.432 64 E N 0.650 120.577 120.200 -0.455 0.000 2.051 64 E HA -0.240 4.136 4.350 0.043 0.000 0.192 64 E C 2.308 178.741 176.600 -0.278 0.000 0.991 64 E CA 1.390 57.333 56.400 -0.762 0.000 0.799 64 E CB -0.029 29.106 29.700 -0.942 0.000 0.748 64 E HN 0.480 nan 8.360 nan 0.000 0.449 65 I N 0.374 120.840 120.570 -0.175 0.000 2.252 65 I HA -0.245 3.951 4.170 0.043 0.000 0.245 65 I C 2.391 178.466 176.117 -0.070 0.000 1.102 65 I CA 0.602 61.840 61.300 -0.103 0.000 1.385 65 I CB -0.120 37.831 38.000 -0.081 0.000 1.064 65 I HN 0.042 nan 8.210 nan 0.000 0.414 66 V N 1.162 121.057 119.914 -0.033 0.000 2.287 66 V HA -0.313 3.833 4.120 0.043 0.000 0.248 66 V C 2.748 178.776 176.094 -0.110 0.000 1.053 66 V CA 2.013 64.295 62.300 -0.029 0.000 1.027 66 V CB -1.223 30.629 31.823 0.048 0.000 0.646 66 V HN 0.503 nan 8.190 nan 0.000 0.447 67 A N -0.436 122.297 122.820 -0.145 0.000 1.978 67 A HA -0.264 4.082 4.320 0.043 0.000 0.220 67 A C 2.194 179.694 177.584 -0.140 0.000 1.170 67 A CA 2.024 53.906 52.037 -0.258 0.000 0.636 67 A CB -0.462 18.448 19.000 -0.150 0.000 0.810 67 A HN 0.655 nan 8.150 nan 0.000 0.448 68 E N -0.553 119.590 120.200 -0.096 0.000 2.107 68 E HA -0.119 4.257 4.350 0.043 0.000 0.191 68 E C 1.636 178.200 176.600 -0.061 0.000 0.982 68 E CA 0.951 57.310 56.400 -0.069 0.000 0.809 68 E CB -0.040 29.622 29.700 -0.063 0.000 0.756 68 E HN 0.539 nan 8.360 nan 0.000 0.459 69 E N -0.543 119.619 120.200 -0.063 0.000 2.435 69 E HA -0.008 4.368 4.350 0.043 0.000 0.195 69 E C 1.011 177.581 176.600 -0.051 0.000 1.029 69 E CA 0.538 56.910 56.400 -0.046 0.000 0.865 69 E CB 0.861 30.540 29.700 -0.035 0.000 0.833 69 E HN 0.205 nan 8.360 nan 0.000 0.510 70 A N 0.302 123.074 122.820 -0.080 0.000 2.591 70 A HA 0.092 4.438 4.320 0.043 0.000 0.204 70 A C 0.804 178.323 177.584 -0.108 0.000 1.410 70 A CA -0.379 51.607 52.037 -0.085 0.000 1.065 70 A CB 0.313 19.258 19.000 -0.092 0.000 1.362 70 A HN -0.060 nan 8.150 nan 0.000 0.566 71 K N 0.556 120.878 120.400 -0.130 0.000 2.511 71 K HA 0.288 4.634 4.320 0.043 0.000 0.280 71 K C 1.355 177.912 176.600 -0.071 0.000 1.008 71 K CA 1.294 57.507 56.287 -0.124 0.000 1.050 71 K CB -0.013 32.424 32.500 -0.105 0.000 0.889 71 K HN 0.927 nan 8.250 nan 0.000 0.484 72 G N 3.813 112.578 108.800 -0.058 0.000 2.320 72 G HA2 -0.340 3.646 3.960 0.043 0.000 0.242 72 G HA3 -0.340 3.646 3.960 0.043 0.000 0.242 72 G C 0.836 175.722 174.900 -0.023 0.000 1.033 72 G CA 0.567 45.648 45.100 -0.031 0.000 0.620 72 G HN 0.689 nan 8.290 nan 0.000 0.517 73 K N 0.263 120.644 120.400 -0.030 0.000 2.262 73 K HA 0.453 4.799 4.320 0.043 0.000 0.200 73 K C 1.166 177.758 176.600 -0.013 0.000 1.049 73 K CA 1.291 57.566 56.287 -0.019 0.000 0.979 73 K CB 0.337 32.824 32.500 -0.022 0.000 0.773 73 K HN 0.780 nan 8.250 nan 0.000 0.474 74 I N -2.762 117.795 120.570 -0.021 0.000 3.004 74 I HA 0.366 4.561 4.170 0.043 0.000 0.305 74 I C -1.297 174.812 176.117 -0.013 0.000 1.312 74 I CA -1.552 59.745 61.300 -0.005 0.000 0.992 74 I CB 1.584 39.586 38.000 0.004 0.000 1.282 74 I HN -0.374 nan 8.210 nan 0.000 0.449 75 K N 3.276 123.688 120.400 0.020 0.000 2.401 75 K HA 0.512 4.858 4.320 0.043 0.000 0.278 75 K C -0.900 175.713 176.600 0.022 0.000 1.018 75 K CA 0.038 56.345 56.287 0.034 0.000 0.981 75 K CB 0.589 33.139 32.500 0.083 0.000 0.933 75 K HN 0.537 nan 8.250 nan 0.000 0.477 76 L N 4.244 125.468 121.223 0.001 0.000 2.385 76 L HA 0.542 4.908 4.340 0.043 0.000 0.273 76 L C -0.108 176.925 176.870 0.272 0.000 0.990 76 L CA -0.668 54.189 54.840 0.029 0.000 0.821 76 L CB 1.384 43.207 42.059 -0.394 0.000 1.279 76 L HN 0.388 nan 8.230 nan 0.000 0.412 77 I N 2.301 123.060 120.570 0.315 0.000 2.433 77 I HA 0.618 4.814 4.170 0.043 0.000 0.292 77 I C -0.034 176.143 176.117 0.100 0.000 1.001 77 I CA -0.526 60.923 61.300 0.247 0.000 1.119 77 I CB 2.103 40.223 38.000 0.200 0.000 1.289 77 I HN 0.655 nan 8.210 nan 0.000 0.438 78 A N 4.394 127.148 122.820 -0.109 0.000 2.256 78 A HA 0.387 4.733 4.320 0.043 0.000 0.317 78 A C -0.687 176.691 177.584 -0.345 0.000 1.318 78 A CA -0.404 51.358 52.037 -0.458 0.000 0.894 78 A CB -0.077 18.350 19.000 -0.956 0.000 1.165 78 A HN 0.781 nan 8.150 nan 0.000 0.525 79 H N 2.546 121.328 119.070 -0.480 0.000 2.944 79 H HA 0.317 4.898 4.556 0.042 0.000 0.278 79 H C 0.670 175.874 175.328 -0.207 0.000 1.083 79 H CA 0.676 56.525 56.048 -0.331 0.000 1.479 79 H CB 0.986 30.535 29.762 -0.355 0.000 1.486 79 H HN 0.541 nan 8.280 nan 0.000 0.493 80 V N 2.674 122.211 119.914 -0.628 0.000 3.319 80 V HA 0.494 4.639 4.120 0.043 0.000 0.317 80 V C 0.972 176.793 176.094 -0.455 0.000 1.411 80 V CA 0.106 62.137 62.300 -0.448 0.000 1.112 80 V CB -0.097 31.551 31.823 -0.291 0.000 1.031 80 V HN 0.762 nan 8.190 nan 0.000 0.448 81 G N 0.016 108.326 108.800 -0.817 0.000 2.403 81 G HA2 0.479 4.465 3.960 0.043 0.000 0.259 81 G HA3 0.479 4.465 3.960 0.043 0.000 0.259 81 G C -0.312 174.695 174.900 0.178 0.000 1.244 81 G CA 0.325 45.292 45.100 -0.221 0.000 0.849 81 G HN 0.614 nan 8.290 nan 0.000 0.532 82 C N 0.779 120.184 119.300 0.176 0.000 3.259 82 C HA 0.433 4.919 4.460 0.043 0.000 0.328 82 C C 1.724 176.694 174.990 -0.033 0.000 1.425 82 C CA -0.601 58.532 59.018 0.193 0.000 1.465 82 C CB 1.206 29.007 27.740 0.102 0.000 1.890 82 C HN 0.526 nan 8.230 nan 0.000 0.450 83 V N 1.228 120.979 119.914 -0.271 0.000 2.261 83 V HA -0.119 4.027 4.120 0.043 0.000 0.246 83 V C 1.471 177.457 176.094 -0.180 0.000 1.047 83 V CA 2.423 64.488 62.300 -0.391 0.000 1.015 83 V CB -0.555 31.033 31.823 -0.392 0.000 0.642 83 V HN 0.919 nan 8.190 nan 0.000 0.446 84 S N -0.233 115.427 115.700 -0.067 0.000 2.516 84 S HA -0.005 4.491 4.470 0.043 0.000 0.282 84 S C 1.363 175.991 174.600 0.045 0.000 1.286 84 S CA 0.303 58.492 58.200 -0.019 0.000 1.066 84 S CB 1.080 64.273 63.200 -0.013 0.000 0.884 84 S HN 0.507 nan 8.310 nan 0.000 0.491 85 T N 5.475 120.061 114.554 0.054 0.000 2.684 85 T HA -0.109 4.267 4.350 0.043 0.000 0.267 85 T C 2.116 176.758 174.700 -0.097 0.000 1.036 85 T CA 1.683 63.773 62.100 -0.017 0.000 1.148 85 T CB -0.643 68.210 68.868 -0.025 0.000 0.863 85 T HN 0.828 nan 8.240 nan 0.000 0.436 86 A N 1.370 124.153 122.820 -0.062 0.000 1.930 86 A HA -0.112 4.234 4.320 0.043 0.000 0.217 86 A C 2.208 179.752 177.584 -0.066 0.000 1.175 86 A CA 1.509 53.507 52.037 -0.066 0.000 0.627 86 A CB -0.478 18.494 19.000 -0.047 0.000 0.815 86 A HN 0.568 nan 8.150 nan 0.000 0.443 87 E N -0.075 120.096 120.200 -0.050 0.000 2.072 87 E HA -0.109 4.267 4.350 0.043 0.000 0.191 87 E C 2.299 178.857 176.600 -0.070 0.000 0.985 87 E CA 1.291 57.665 56.400 -0.043 0.000 0.801 87 E CB -0.139 29.552 29.700 -0.016 0.000 0.750 87 E HN 0.597 nan 8.360 nan 0.000 0.452 88 S N 1.120 116.766 115.700 -0.091 0.000 2.383 88 S HA -0.214 4.282 4.470 0.043 0.000 0.229 88 S C 1.931 176.426 174.600 -0.175 0.000 1.030 88 S CA 1.042 59.150 58.200 -0.152 0.000 1.002 88 S CB -0.202 62.860 63.200 -0.230 0.000 0.829 88 S HN 0.266 nan 8.310 nan 0.000 0.467 89 Q N 0.718 120.420 119.800 -0.164 0.000 2.124 89 Q HA -0.196 4.170 4.340 0.043 0.000 0.202 89 Q C 2.450 178.376 176.000 -0.122 0.000 0.977 89 Q CA 1.335 57.052 55.803 -0.144 0.000 0.850 89 Q CB -0.187 28.475 28.738 -0.127 0.000 0.901 89 Q HN 0.647 nan 8.270 nan 0.000 0.429 90 Q N 0.705 120.442 119.800 -0.105 0.000 2.050 90 Q HA -0.185 4.181 4.340 0.043 0.000 0.202 90 Q C 2.040 177.968 176.000 -0.120 0.000 0.980 90 Q CA 1.133 56.878 55.803 -0.097 0.000 0.840 90 Q CB -0.077 28.619 28.738 -0.071 0.000 0.898 90 Q HN 0.389 nan 8.270 nan 0.000 0.424 91 L N 0.296 121.444 121.223 -0.125 0.000 2.083 91 L HA -0.156 4.210 4.340 0.043 0.000 0.209 91 L C 2.632 179.386 176.870 -0.193 0.000 1.083 91 L CA 0.928 55.678 54.840 -0.150 0.000 0.752 91 L CB -0.653 41.316 42.059 -0.150 0.000 0.899 91 L HN 0.350 nan 8.230 nan 0.000 0.433 92 A N 0.153 122.864 122.820 -0.180 0.000 1.877 92 A HA -0.169 4.177 4.320 0.043 0.000 0.216 92 A C 2.557 180.042 177.584 -0.165 0.000 1.186 92 A CA 1.703 53.637 52.037 -0.171 0.000 0.620 92 A CB -0.719 18.193 19.000 -0.146 0.000 0.822 92 A HN 0.389 nan 8.150 nan 0.000 0.443 93 A N -0.545 122.182 122.820 -0.155 0.000 1.908 93 A HA -0.110 4.236 4.320 0.043 0.000 0.218 93 A C 2.457 179.901 177.584 -0.234 0.000 1.181 93 A CA 2.218 54.162 52.037 -0.155 0.000 0.627 93 A CB -0.924 18.000 19.000 -0.127 0.000 0.818 93 A HN 0.457 nan 8.150 nan 0.000 0.445 94 S N -0.256 115.267 115.700 -0.296 0.000 2.356 94 S HA -0.059 4.437 4.470 0.043 0.000 0.223 94 S C 2.369 176.538 174.600 -0.718 0.000 1.032 94 S CA 1.257 59.127 58.200 -0.550 0.000 1.005 94 S CB -0.581 62.379 63.200 -0.400 0.000 0.867 94 S HN 0.836 nan 8.310 nan 0.000 0.449 95 A N 2.032 124.614 122.820 -0.396 0.000 1.892 95 A HA -0.255 4.091 4.320 0.043 0.000 0.218 95 A C 1.988 179.541 177.584 -0.053 0.000 1.188 95 A CA 2.357 54.229 52.037 -0.276 0.000 0.631 95 A CB -0.724 18.056 19.000 -0.366 0.000 0.822 95 A HN 0.414 nan 8.150 nan 0.000 0.447 96 K N 0.082 120.424 120.400 -0.097 0.000 2.001 96 K HA -0.156 4.190 4.320 0.043 0.000 0.214 96 K C 2.094 178.668 176.600 -0.044 0.000 1.050 96 K CA 2.048 58.315 56.287 -0.034 0.000 0.934 96 K CB -0.483 31.982 32.500 -0.059 0.000 0.718 96 K HN 0.461 nan 8.250 nan 0.000 0.443 97 R N -0.936 119.463 120.500 -0.168 0.000 2.133 97 R HA -0.186 4.180 4.340 0.043 0.000 0.247 97 R C 1.954 178.244 176.300 -0.017 0.000 1.151 97 R CA 1.876 57.877 56.100 -0.166 0.000 0.971 97 R CB -0.533 29.579 30.300 -0.313 0.000 0.866 97 R HN 0.347 nan 8.270 nan 0.000 0.447 98 Y N -0.655 119.715 120.300 0.116 0.000 2.529 98 Y HA 0.208 4.783 4.550 0.042 0.000 0.290 98 Y C 1.532 177.530 175.900 0.163 0.000 1.177 98 Y CA 0.253 58.455 58.100 0.169 0.000 1.305 98 Y CB -0.159 38.472 38.460 0.286 0.000 1.047 98 Y HN 0.294 nan 8.280 nan 0.000 0.522 99 G N -0.472 108.487 108.800 0.264 0.000 2.171 99 G HA2 -0.279 3.707 3.960 0.043 0.000 0.238 99 G HA3 -0.279 3.707 3.960 0.043 0.000 0.238 99 G C -0.162 174.807 174.900 0.114 0.000 1.039 99 G CA -0.515 44.670 45.100 0.142 0.000 0.759 99 G HN 0.141 nan 8.290 nan 0.000 0.501 100 F N 0.641 120.624 119.950 0.055 0.000 2.406 100 F HA 0.337 4.890 4.527 0.043 0.000 0.327 100 F C 1.683 177.506 175.800 0.037 0.000 1.153 100 F CA -0.019 58.007 58.000 0.045 0.000 1.218 100 F CB 0.616 39.639 39.000 0.038 0.000 1.215 100 F HN 0.077 nan 8.300 nan 0.000 0.570 101 D N 0.827 121.338 120.400 0.186 0.000 2.249 101 D HA 0.186 4.852 4.640 0.043 0.000 0.205 101 D C 0.296 176.692 176.300 0.160 0.000 0.962 101 D CA 0.810 54.891 54.000 0.135 0.000 0.860 101 D CB 0.354 41.212 40.800 0.097 0.000 0.955 101 D HN 0.383 nan 8.370 nan 0.000 0.505 102 A N 0.427 123.371 122.820 0.207 0.000 2.609 102 A HA 0.543 4.888 4.320 0.043 0.000 0.291 102 A C -0.804 176.862 177.584 0.136 0.000 1.096 102 A CA -0.710 51.428 52.037 0.168 0.000 0.684 102 A CB 1.596 20.709 19.000 0.188 0.000 1.282 102 A HN -0.037 nan 8.150 nan 0.000 0.412 103 V N -1.804 118.165 119.914 0.091 0.000 3.019 103 V HA 0.994 5.140 4.120 0.043 0.000 0.317 103 V C -0.078 176.085 176.094 0.115 0.000 1.094 103 V CA -0.410 61.907 62.300 0.028 0.000 1.000 103 V CB 1.573 33.380 31.823 -0.027 0.000 1.060 103 V HN 1.341 nan 8.190 nan 0.000 0.443 104 S N 0.278 116.043 115.700 0.108 0.000 2.588 104 S HA 0.936 5.432 4.470 0.043 0.000 0.275 104 S C -0.824 173.924 174.600 0.247 0.000 1.130 104 S CA 0.024 58.417 58.200 0.322 0.000 0.855 104 S CB 1.748 65.282 63.200 0.557 0.000 1.116 104 S HN 2.088 nan 8.310 nan 0.000 0.472 105 A N 1.733 124.814 122.820 0.435 0.000 2.488 105 A HA 0.650 4.996 4.320 0.043 0.000 0.295 105 A C -0.785 176.924 177.584 0.208 0.000 1.045 105 A CA -0.482 51.690 52.037 0.225 0.000 0.703 105 A CB 1.216 20.200 19.000 -0.025 0.000 1.271 105 A HN 0.923 nan 8.150 nan 0.000 0.400 106 V N 2.985 122.885 119.914 -0.024 0.000 2.715 106 V HA 0.441 4.587 4.120 0.043 0.000 0.299 106 V C 1.119 177.123 176.094 -0.150 0.000 1.054 106 V CA 0.738 62.632 62.300 -0.677 0.000 1.077 106 V CB 1.149 32.719 31.823 -0.420 0.000 0.972 106 V HN 1.474 nan 8.190 nan 0.000 0.484 107 T N 7.111 121.617 114.554 -0.081 0.000 2.765 107 T HA 0.064 4.440 4.350 0.043 0.000 0.275 107 T C -2.185 172.427 174.700 -0.146 0.000 1.007 107 T CA -0.721 61.295 62.100 -0.140 0.000 1.175 107 T CB 0.167 68.968 68.868 -0.111 0.000 0.993 107 T HN 0.726 nan 8.240 nan 0.000 0.510 108 P HA 0.216 nan 4.420 nan 0.000 0.268 108 P C -0.303 177.080 177.300 0.138 0.000 1.205 108 P CA -0.384 62.576 63.100 -0.233 0.000 0.771 108 P CB 0.289 31.538 31.700 -0.751 0.000 0.858 109 F N 1.187 121.186 119.950 0.081 0.000 2.629 109 F HA 0.520 5.073 4.527 0.043 0.000 0.386 109 F C 1.567 177.457 175.800 0.149 0.000 1.135 109 F CA -1.288 56.761 58.000 0.081 0.000 1.116 109 F CB -0.384 38.569 39.000 -0.077 0.000 1.426 109 F HN 0.438 nan 8.300 nan 0.000 0.501 110 Y N -1.259 119.110 120.300 0.115 0.000 2.739 110 Y HA -0.384 4.192 4.550 0.043 0.000 0.479 110 Y C -0.349 175.382 175.900 -0.282 0.000 1.139 110 Y CA 1.647 59.655 58.100 -0.154 0.000 2.846 110 Y CB -1.717 36.519 38.460 -0.373 0.000 1.043 110 Y HN 0.547 nan 8.280 nan 0.000 0.581 111 Y N 3.661 123.948 120.300 -0.021 0.000 2.309 111 Y HA 0.409 4.985 4.550 0.043 0.000 0.327 111 Y C -1.992 173.547 175.900 -0.602 0.000 1.172 111 Y CA -2.333 55.535 58.100 -0.387 0.000 1.280 111 Y CB -0.155 37.917 38.460 -0.646 0.000 1.234 111 Y HN -0.032 nan 8.280 nan 0.000 0.512 112 P HA 0.181 nan 4.420 nan 0.000 0.286 112 P C -1.109 175.963 177.300 -0.379 0.000 1.321 112 P CA -0.132 62.833 63.100 -0.225 0.000 0.790 112 P CB 0.073 31.712 31.700 -0.101 0.000 0.897 113 F N 0.252 120.247 119.950 0.075 0.000 2.411 113 F HA 0.474 5.027 4.527 0.043 0.000 0.324 113 F C 1.492 177.159 175.800 -0.221 0.000 1.086 113 F CA -0.440 57.522 58.000 -0.064 0.000 1.028 113 F CB 0.531 39.499 39.000 -0.054 0.000 1.284 113 F HN 0.189 nan 8.300 nan 0.000 0.501 114 S N 0.225 115.884 115.700 -0.067 0.000 2.672 114 S HA 0.282 4.778 4.470 0.043 0.000 0.276 114 S C 0.474 174.907 174.600 -0.279 0.000 1.207 114 S CA -0.558 57.578 58.200 -0.108 0.000 1.002 114 S CB 0.674 63.870 63.200 -0.007 0.000 0.998 114 S HN 0.598 nan 8.310 nan 0.000 0.542 115 F N 0.810 120.657 119.950 -0.172 0.000 2.293 115 F HA 0.018 4.570 4.527 0.042 0.000 0.300 115 F C 2.259 178.072 175.800 0.021 0.000 1.086 115 F CA 1.679 59.657 58.000 -0.037 0.000 1.375 115 F CB -0.322 38.721 39.000 0.072 0.000 1.045 115 F HN 0.893 nan 8.300 nan 0.000 0.516 116 E N 0.239 120.394 120.200 -0.074 0.000 2.051 116 E HA -0.230 4.146 4.350 0.043 0.000 0.192 116 E C 2.043 178.567 176.600 -0.128 0.000 0.991 116 E CA 1.587 57.918 56.400 -0.115 0.000 0.799 116 E CB -0.106 29.588 29.700 -0.010 0.000 0.748 116 E HN 0.579 nan 8.360 nan 0.000 0.449 117 E N -0.777 119.358 120.200 -0.108 0.000 2.106 117 E HA -0.171 4.205 4.350 0.043 0.000 0.192 117 E C 1.951 178.513 176.600 -0.062 0.000 0.984 117 E CA 0.982 57.332 56.400 -0.083 0.000 0.806 117 E CB -0.128 29.551 29.700 -0.034 0.000 0.750 117 E HN 0.490 nan 8.360 nan 0.000 0.458 118 H N -0.628 118.402 119.070 -0.067 0.000 2.321 118 H HA -0.123 4.459 4.556 0.044 0.000 0.300 118 H C 2.291 177.651 175.328 0.053 0.000 1.087 118 H CA 1.076 57.099 56.048 -0.043 0.000 1.319 118 H CB -0.050 29.766 29.762 0.089 0.000 1.379 118 H HN 0.226 nan 8.280 nan 0.000 0.501 119 C N 0.706 120.009 119.300 0.006 0.000 2.425 119 C HA -0.118 4.368 4.460 0.043 0.000 0.277 119 C C 2.262 177.293 174.990 0.069 0.000 1.280 119 C CA 0.724 59.746 59.018 0.007 0.000 1.744 119 C CB -0.434 27.149 27.740 -0.261 0.000 1.989 119 C HN 0.606 nan 8.230 nan 0.000 0.491 120 D N -0.643 119.764 120.400 0.012 0.000 2.178 120 D HA -0.117 4.549 4.640 0.043 0.000 0.202 120 D C 1.768 178.079 176.300 0.017 0.000 0.974 120 D CA 1.288 55.293 54.000 0.007 0.000 0.841 120 D CB -0.532 40.258 40.800 -0.016 0.000 0.953 120 D HN 0.628 nan 8.370 nan 0.000 0.478 121 H N -0.402 118.604 119.070 -0.107 0.000 2.290 121 H HA -0.173 4.409 4.556 0.043 0.000 0.298 121 H C 1.664 176.885 175.328 -0.179 0.000 1.087 121 H CA 1.750 57.677 56.048 -0.203 0.000 1.291 121 H CB -0.338 29.227 29.762 -0.328 0.000 1.369 121 H HN 0.132 nan 8.280 nan 0.000 0.492 122 Y N 0.365 120.673 120.300 0.014 0.000 2.274 122 Y HA -0.142 4.434 4.550 0.044 0.000 0.290 122 Y C 2.784 178.647 175.900 -0.061 0.000 1.145 122 Y CA 1.462 59.543 58.100 -0.031 0.000 1.203 122 Y CB -0.188 38.287 38.460 0.025 0.000 0.984 122 Y HN 0.149 nan 8.280 nan 0.000 0.533 123 R N -0.476 120.078 120.500 0.089 0.000 2.066 123 R HA -0.140 4.226 4.340 0.043 0.000 0.232 123 R C 2.561 178.846 176.300 -0.025 0.000 1.131 123 R CA 1.180 57.296 56.100 0.028 0.000 0.955 123 R CB -0.654 29.655 30.300 0.014 0.000 0.851 123 R HN 0.310 nan 8.270 nan 0.000 0.432 124 A N 1.208 123.987 122.820 -0.068 0.000 1.883 124 A HA -0.174 4.172 4.320 0.043 0.000 0.217 124 A C 2.163 179.670 177.584 -0.128 0.000 1.186 124 A CA 1.403 53.379 52.037 -0.102 0.000 0.624 124 A CB -0.573 18.348 19.000 -0.131 0.000 0.822 124 A HN 0.202 nan 8.150 nan 0.000 0.444 125 I N -0.483 119.977 120.570 -0.185 0.000 2.179 125 I HA -0.260 3.936 4.170 0.043 0.000 0.242 125 I C 2.343 178.411 176.117 -0.082 0.000 1.088 125 I CA 1.380 62.575 61.300 -0.174 0.000 1.357 125 I CB -0.383 37.469 38.000 -0.247 0.000 1.051 125 I HN 0.297 nan 8.210 nan 0.000 0.409 126 I N 0.801 121.353 120.570 -0.029 0.000 2.151 126 I HA -0.372 3.824 4.170 0.043 0.000 0.243 126 I C 2.292 178.397 176.117 -0.020 0.000 1.080 126 I CA 1.801 63.102 61.300 0.002 0.000 1.339 126 I CB -0.444 37.575 38.000 0.032 0.000 1.039 126 I HN 0.314 nan 8.210 nan 0.000 0.409 127 D N 0.399 120.781 120.400 -0.031 0.000 2.104 127 D HA -0.173 4.493 4.640 0.043 0.000 0.194 127 D C 2.232 178.505 176.300 -0.045 0.000 0.994 127 D CA 1.596 55.575 54.000 -0.035 0.000 0.830 127 D CB 0.034 40.812 40.800 -0.038 0.000 0.959 127 D HN 0.113 nan 8.370 nan 0.000 0.452 128 S N -0.720 114.943 115.700 -0.062 0.000 2.423 128 S HA -0.019 4.477 4.470 0.043 0.000 0.231 128 S C 1.916 176.474 174.600 -0.070 0.000 1.014 128 S CA 0.785 58.941 58.200 -0.073 0.000 0.965 128 S CB -0.191 62.951 63.200 -0.096 0.000 0.785 128 S HN 0.450 nan 8.310 nan 0.000 0.495 129 A N 0.995 123.780 122.820 -0.058 0.000 2.119 129 A HA 0.027 4.373 4.320 0.043 0.000 0.217 129 A C 0.906 178.472 177.584 -0.030 0.000 1.153 129 A CA 0.916 52.926 52.037 -0.045 0.000 0.692 129 A CB -0.376 18.609 19.000 -0.024 0.000 0.799 129 A HN 0.387 nan 8.150 nan 0.000 0.458 130 D N -2.938 117.444 120.400 -0.029 0.000 2.697 130 D HA -0.121 4.545 4.640 0.043 0.000 0.238 130 D C 0.928 177.221 176.300 -0.012 0.000 1.152 130 D CA 1.922 55.908 54.000 -0.023 0.000 0.666 130 D CB -1.446 39.337 40.800 -0.029 0.000 1.037 130 D HN 1.293 nan 8.370 nan 0.000 0.423 131 G N -1.546 107.250 108.800 -0.008 0.000 2.278 131 G HA2 -0.243 3.743 3.960 0.043 0.000 0.210 131 G HA3 -0.243 3.743 3.960 0.043 0.000 0.210 131 G C 0.104 175.011 174.900 0.012 0.000 1.000 131 G CA -0.064 45.034 45.100 -0.003 0.000 0.635 131 G HN 0.450 nan 8.290 nan 0.000 0.495 132 L N 4.083 125.320 121.223 0.022 0.000 2.410 132 L HA 0.395 4.761 4.340 0.043 0.000 0.273 132 L C -1.145 175.757 176.870 0.053 0.000 1.144 132 L CA -1.450 53.418 54.840 0.046 0.000 0.863 132 L CB 0.126 42.217 42.059 0.052 0.000 1.140 132 L HN 0.085 nan 8.230 nan 0.000 0.463 133 P HA 0.020 nan 4.420 nan 0.000 0.267 133 P C -0.669 176.695 177.300 0.107 0.000 1.200 133 P CA -0.453 62.702 63.100 0.090 0.000 0.772 133 P CB 0.665 32.437 31.700 0.120 0.000 0.855 134 M N 3.532 123.197 119.600 0.108 0.000 2.300 134 M HA 0.319 4.825 4.480 0.043 0.000 0.348 134 M C -1.414 174.981 176.300 0.158 0.000 1.151 134 M CA -0.627 54.756 55.300 0.139 0.000 1.046 134 M CB 1.191 33.874 32.600 0.138 0.000 1.647 134 M HN 0.020 nan 8.290 nan 0.000 0.451 135 V N 5.927 125.979 119.914 0.229 0.000 2.350 135 V HA 0.486 4.632 4.120 0.043 0.000 0.276 135 V C -0.278 175.997 176.094 0.303 0.000 1.028 135 V CA -0.716 61.739 62.300 0.259 0.000 0.860 135 V CB 1.161 33.198 31.823 0.358 0.000 0.990 135 V HN 0.768 nan 8.190 nan 0.000 0.453 136 V N 5.295 125.304 119.914 0.158 0.000 2.837 136 V HA 0.464 4.610 4.120 0.043 0.000 0.310 136 V C -0.733 175.520 176.094 0.266 0.000 1.059 136 V CA -0.507 61.857 62.300 0.107 0.000 1.004 136 V CB 1.933 33.603 31.823 -0.255 0.000 1.045 136 V HN 0.706 nan 8.190 nan 0.000 0.465 137 Y N 2.260 122.664 120.300 0.174 0.000 2.361 137 Y HA 0.372 4.951 4.550 0.048 0.000 0.332 137 Y C 0.517 176.477 175.900 0.100 0.000 1.101 137 Y CA -0.750 57.439 58.100 0.148 0.000 1.137 137 Y CB 1.139 39.722 38.460 0.204 0.000 1.207 137 Y HN 0.581 nan 8.280 nan 0.000 0.463 138 N N 4.336 123.133 118.700 0.162 0.000 2.524 138 N HA 0.439 5.205 4.740 0.043 0.000 0.261 138 N C -1.779 173.789 175.510 0.097 0.000 0.998 138 N CA -0.099 53.020 53.050 0.115 0.000 0.915 138 N CB 0.499 39.006 38.487 0.034 0.000 1.187 138 N HN 0.622 nan 8.380 nan 0.000 0.507 139 I N 5.293 125.954 120.570 0.151 0.000 2.503 139 I HA 0.279 4.475 4.170 0.043 0.000 0.282 139 I C -2.067 174.120 176.117 0.118 0.000 1.059 139 I CA -2.011 59.370 61.300 0.135 0.000 1.081 139 I CB 2.725 40.861 38.000 0.228 0.000 1.210 139 I HN 0.446 nan 8.210 nan 0.000 0.450 140 P HA 0.143 nan 4.420 nan 0.000 0.228 140 P C 1.009 178.371 177.300 0.102 0.000 1.166 140 P CA 0.468 63.627 63.100 0.100 0.000 0.812 140 P CB 0.605 32.361 31.700 0.093 0.000 0.857 141 A N -1.186 121.711 122.820 0.130 0.000 2.115 141 A HA 0.201 4.547 4.320 0.043 0.000 0.211 141 A C 1.854 179.494 177.584 0.094 0.000 1.169 141 A CA 0.631 52.745 52.037 0.128 0.000 0.787 141 A CB -0.810 18.314 19.000 0.206 0.000 0.858 141 A HN 0.086 nan 8.150 nan 0.000 0.474 142 L N -0.470 120.808 121.223 0.092 0.000 2.672 142 L HA 0.072 4.438 4.340 0.043 0.000 0.236 142 L C 2.213 179.068 176.870 -0.025 0.000 1.092 142 L CA 1.062 55.925 54.840 0.039 0.000 0.887 142 L CB 0.471 42.570 42.059 0.067 0.000 1.168 142 L HN 0.524 nan 8.230 nan 0.000 0.502 143 S N -2.144 113.564 115.700 0.014 0.000 2.524 143 S HA 0.234 4.730 4.470 0.043 0.000 0.222 143 S C 1.494 176.129 174.600 0.060 0.000 1.040 143 S CA 0.558 58.769 58.200 0.018 0.000 0.915 143 S CB 1.176 64.407 63.200 0.052 0.000 0.831 143 S HN 0.375 nan 8.310 nan 0.000 0.492 144 G N 0.911 109.746 108.800 0.057 0.000 2.241 144 G HA2 -0.248 3.738 3.960 0.043 0.000 0.244 144 G HA3 -0.248 3.738 3.960 0.043 0.000 0.244 144 G C 0.117 175.069 174.900 0.087 0.000 0.998 144 G CA -0.011 45.122 45.100 0.055 0.000 0.621 144 G HN 0.783 nan 8.290 nan 0.000 0.519 145 V N 1.100 121.089 119.914 0.124 0.000 2.811 145 V HA 0.373 4.519 4.120 0.043 0.000 0.302 145 V C 0.912 177.087 176.094 0.136 0.000 1.063 145 V CA 0.723 63.126 62.300 0.173 0.000 1.088 145 V CB 1.399 33.353 31.823 0.218 0.000 0.982 145 V HN 0.330 nan 8.190 nan 0.000 0.485 146 K N 4.256 124.734 120.400 0.131 0.000 3.205 146 K HA 0.410 4.756 4.320 0.043 0.000 0.202 146 K C -0.581 176.058 176.600 0.066 0.000 1.160 146 K CA -0.359 55.980 56.287 0.087 0.000 0.995 146 K CB 0.471 33.010 32.500 0.065 0.000 1.041 146 K HN 0.501 nan 8.250 nan 0.000 0.507 147 L N 1.834 123.105 121.223 0.080 0.000 2.529 147 L HA -0.044 4.322 4.340 0.043 0.000 0.287 147 L C 1.309 178.159 176.870 -0.033 0.000 1.241 147 L CA 0.596 55.449 54.840 0.022 0.000 0.857 147 L CB 0.010 42.107 42.059 0.063 0.000 1.113 147 L HN 0.414 nan 8.230 nan 0.000 0.504 148 T N -0.445 114.042 114.554 -0.112 0.000 2.910 148 T HA 0.275 4.651 4.350 0.043 0.000 0.279 148 T C 0.681 175.321 174.700 -0.100 0.000 0.989 148 T CA -0.845 61.198 62.100 -0.096 0.000 0.968 148 T CB 1.245 70.045 68.868 -0.114 0.000 1.135 148 T HN 0.444 nan 8.240 nan 0.000 0.562 149 L N 0.487 121.666 121.223 -0.074 0.000 2.072 149 L HA 0.096 4.462 4.340 0.043 0.000 0.205 149 L C 1.955 178.796 176.870 -0.048 0.000 1.079 149 L CA 1.881 56.685 54.840 -0.059 0.000 0.752 149 L CB -0.995 41.027 42.059 -0.062 0.000 0.906 149 L HN 0.713 nan 8.230 nan 0.000 0.436 150 D N -0.910 119.452 120.400 -0.064 0.000 2.144 150 D HA -0.189 4.477 4.640 0.043 0.000 0.200 150 D C 2.093 178.347 176.300 -0.077 0.000 0.978 150 D CA 1.099 55.072 54.000 -0.045 0.000 0.833 150 D CB -0.101 40.673 40.800 -0.042 0.000 0.961 150 D HN 0.534 nan 8.370 nan 0.000 0.470 151 Q N 0.251 119.908 119.800 -0.239 0.000 2.079 151 Q HA -0.052 4.314 4.340 0.043 0.000 0.200 151 Q C 2.489 178.415 176.000 -0.123 0.000 0.974 151 Q CA 0.695 56.173 55.803 -0.541 0.000 0.840 151 Q CB -0.020 27.999 28.738 -1.197 0.000 0.898 151 Q HN 0.314 nan 8.270 nan 0.000 0.430 152 I N 1.278 121.809 120.570 -0.065 0.000 2.286 152 I HA -0.289 3.907 4.170 0.043 0.000 0.248 152 I C 1.685 177.827 176.117 0.042 0.000 1.115 152 I CA 0.735 62.049 61.300 0.023 0.000 1.392 152 I CB -0.270 37.727 38.000 -0.005 0.000 1.065 152 I HN 0.222 nan 8.210 nan 0.000 0.418 153 N N 0.218 118.967 118.700 0.081 0.000 2.188 153 N HA -0.119 4.647 4.740 0.043 0.000 0.184 153 N C 1.857 177.452 175.510 0.141 0.000 1.018 153 N CA 1.623 54.778 53.050 0.175 0.000 0.858 153 N CB -0.589 38.020 38.487 0.202 0.000 0.989 153 N HN 0.297 nan 8.380 nan 0.000 0.426 154 T N 1.785 116.437 114.554 0.163 0.000 2.777 154 T HA 0.020 4.396 4.350 0.043 0.000 0.266 154 T C 2.149 176.953 174.700 0.174 0.000 1.040 154 T CA 0.464 62.689 62.100 0.207 0.000 1.141 154 T CB -0.206 68.872 68.868 0.350 0.000 0.868 154 T HN 0.109 nan 8.240 nan 0.000 0.444 155 L N 1.364 122.716 121.223 0.214 0.000 1.989 155 L HA -0.106 4.260 4.340 0.043 0.000 0.211 155 L C 2.686 179.521 176.870 -0.058 0.000 1.071 155 L CA 1.367 56.248 54.840 0.068 0.000 0.749 155 L CB -0.544 41.571 42.059 0.093 0.000 0.890 155 L HN 0.255 nan 8.230 nan 0.000 0.431 156 V N -3.933 115.926 119.914 -0.092 0.000 3.305 156 V HA -0.104 4.042 4.120 0.043 0.000 0.269 156 V C 1.911 177.927 176.094 -0.129 0.000 1.157 156 V CA 1.649 63.839 62.300 -0.183 0.000 1.157 156 V CB -1.111 30.484 31.823 -0.380 0.000 0.772 156 V HN 0.651 nan 8.190 nan 0.000 0.498 157 T N -2.758 111.771 114.554 -0.041 0.000 3.054 157 T HA 0.368 4.744 4.350 0.043 0.000 0.255 157 T C 0.594 175.311 174.700 0.027 0.000 1.035 157 T CA -0.329 61.784 62.100 0.022 0.000 0.941 157 T CB -0.359 68.561 68.868 0.087 0.000 1.026 157 T HN 0.382 nan 8.240 nan 0.000 0.533 158 L N 2.474 123.702 121.223 0.009 0.000 2.593 158 L HA 0.178 4.544 4.340 0.043 0.000 0.287 158 L C -2.056 174.824 176.870 0.017 0.000 1.243 158 L CA -1.418 53.428 54.840 0.011 0.000 0.890 158 L CB -0.157 41.898 42.059 -0.008 0.000 1.134 158 L HN 0.067 nan 8.230 nan 0.000 0.502 159 P HA 0.006 nan 4.420 nan 0.000 0.262 159 P C 0.737 178.047 177.300 0.017 0.000 1.182 159 P CA 0.919 64.029 63.100 0.017 0.000 0.761 159 P CB 0.670 32.377 31.700 0.011 0.000 0.795 160 G N 1.373 110.182 108.800 0.015 0.000 2.217 160 G HA2 -0.219 3.767 3.960 0.043 0.000 0.246 160 G HA3 -0.219 3.767 3.960 0.043 0.000 0.246 160 G C 0.107 175.033 174.900 0.044 0.000 0.990 160 G CA -0.211 44.902 45.100 0.020 0.000 0.627 160 G HN 0.555 nan 8.290 nan 0.000 0.522 161 V N 1.286 121.223 119.914 0.039 0.000 2.488 161 V HA 0.582 4.728 4.120 0.043 0.000 0.277 161 V C 1.354 177.484 176.094 0.061 0.000 1.046 161 V CA 1.144 63.464 62.300 0.033 0.000 0.986 161 V CB 1.444 33.252 31.823 -0.026 0.000 0.989 161 V HN 0.802 nan 8.190 nan 0.000 0.475 162 G N 3.313 112.159 108.800 0.076 0.000 3.695 162 G HA2 0.666 4.652 3.960 0.043 0.000 0.277 162 G HA3 0.666 4.652 3.960 0.043 0.000 0.277 162 G C 0.014 174.929 174.900 0.025 0.000 1.001 162 G CA 0.630 45.784 45.100 0.089 0.000 0.837 162 G HN 1.152 nan 8.290 nan 0.000 0.492 163 A N -0.463 122.359 122.820 0.003 0.000 2.571 163 A HA 0.578 4.924 4.320 0.043 0.000 0.296 163 A C -2.462 175.108 177.584 -0.024 0.000 1.005 163 A CA -0.587 51.422 52.037 -0.046 0.000 0.682 163 A CB 0.970 19.987 19.000 0.028 0.000 1.292 163 A HN 0.793 nan 8.150 nan 0.000 0.420 164 L N 0.846 122.020 121.223 -0.081 0.000 2.362 164 L HA 0.684 5.050 4.340 0.043 0.000 0.275 164 L C -0.140 176.721 176.870 -0.015 0.000 0.998 164 L CA -0.337 54.470 54.840 -0.055 0.000 0.820 164 L CB 1.618 43.616 42.059 -0.101 0.000 1.270 164 L HN 0.676 nan 8.230 nan 0.000 0.415 165 K N 3.735 124.099 120.400 -0.060 0.000 2.266 165 K HA 0.262 4.608 4.320 0.043 0.000 0.274 165 K C -0.724 175.741 176.600 -0.224 0.000 1.090 165 K CA -0.492 55.694 56.287 -0.168 0.000 0.925 165 K CB 0.732 32.909 32.500 -0.539 0.000 1.225 165 K HN 0.692 nan 8.250 nan 0.000 0.458 166 Q N 2.901 122.614 119.800 -0.146 0.000 2.490 166 Q HA 0.111 4.477 4.340 0.043 0.000 0.226 166 Q C -1.044 174.806 176.000 -0.250 0.000 1.132 166 Q CA 0.072 55.786 55.803 -0.149 0.000 0.928 166 Q CB 0.632 29.314 28.738 -0.092 0.000 1.299 166 Q HN 0.381 nan 8.270 nan 0.000 0.528 167 T N 2.052 116.409 114.554 -0.330 0.000 3.629 167 T HA 0.358 4.734 4.350 0.043 0.000 0.317 167 T C -0.737 173.553 174.700 -0.683 0.000 1.690 167 T CA -0.251 61.485 62.100 -0.607 0.000 1.276 167 T CB -0.100 68.536 68.868 -0.387 0.000 1.205 167 T HN 0.378 nan 8.240 nan 0.000 0.824 168 S N 0.089 115.451 115.700 -0.565 0.000 2.536 168 S HA 0.591 5.087 4.470 0.043 0.000 0.271 168 S C 1.070 175.727 174.600 0.095 0.000 1.134 168 S CA -0.557 57.551 58.200 -0.153 0.000 0.897 168 S CB 1.455 64.638 63.200 -0.028 0.000 1.094 168 S HN 0.433 nan 8.310 nan 0.000 0.473 169 G N 1.538 110.595 108.800 0.429 0.000 3.088 169 G HA2 0.102 4.088 3.960 0.043 0.000 0.212 169 G HA3 0.102 4.088 3.960 0.043 0.000 0.212 169 G C 0.083 175.092 174.900 0.182 0.000 1.173 169 G CA -0.085 45.225 45.100 0.349 0.000 0.779 169 G HN 0.669 nan 8.290 nan 0.000 0.540 170 D N 0.951 121.436 120.400 0.141 0.000 2.422 170 D HA 0.162 4.828 4.640 0.043 0.000 0.227 170 D C 1.396 177.758 176.300 0.103 0.000 1.190 170 D CA -0.338 53.734 54.000 0.119 0.000 0.905 170 D CB 0.540 41.404 40.800 0.107 0.000 1.034 170 D HN 0.052 nan 8.370 nan 0.000 0.507 171 L N 3.527 124.818 121.223 0.114 0.000 2.492 171 L HA -0.087 4.279 4.340 0.043 0.000 0.223 171 L C 1.631 178.581 176.870 0.134 0.000 1.132 171 L CA 0.120 55.017 54.840 0.096 0.000 0.850 171 L CB -0.274 41.834 42.059 0.081 0.000 0.966 171 L HN 0.456 nan 8.230 nan 0.000 0.454 172 Y N 1.280 121.591 120.300 0.018 0.000 2.133 172 Y HA -0.292 4.284 4.550 0.043 0.000 0.287 172 Y C 2.655 178.562 175.900 0.011 0.000 1.134 172 Y CA 1.771 59.879 58.100 0.013 0.000 1.133 172 Y CB -0.319 38.149 38.460 0.013 0.000 0.987 172 Y HN 0.147 nan 8.280 nan 0.000 0.502 173 Q N -0.682 119.047 119.800 -0.118 0.000 2.119 173 Q HA -0.231 4.135 4.340 0.043 0.000 0.201 173 Q C 2.326 178.257 176.000 -0.116 0.000 0.972 173 Q CA 1.761 57.442 55.803 -0.203 0.000 0.847 173 Q CB -0.178 28.504 28.738 -0.094 0.000 0.903 173 Q HN 0.574 nan 8.270 nan 0.000 0.433 174 M N 0.770 120.343 119.600 -0.045 0.000 2.065 174 M HA -0.228 4.278 4.480 0.043 0.000 0.259 174 M C 1.919 178.194 176.300 -0.041 0.000 1.069 174 M CA 1.770 57.050 55.300 -0.034 0.000 1.110 174 M CB -0.294 32.301 32.600 -0.008 0.000 1.328 174 M HN 0.133 nan 8.290 nan 0.000 0.405 175 E N -0.125 120.058 120.200 -0.028 0.000 2.085 175 E HA -0.254 4.122 4.350 0.043 0.000 0.194 175 E C 1.945 178.508 176.600 -0.061 0.000 0.994 175 E CA 1.825 58.212 56.400 -0.021 0.000 0.801 175 E CB -0.285 29.434 29.700 0.033 0.000 0.743 175 E HN 0.738 nan 8.360 nan 0.000 0.453 176 Q N -0.162 119.552 119.800 -0.143 0.000 2.124 176 Q HA -0.114 4.252 4.340 0.043 0.000 0.202 176 Q C 2.454 178.401 176.000 -0.088 0.000 0.977 176 Q CA 1.398 57.096 55.803 -0.175 0.000 0.850 176 Q CB -0.060 28.473 28.738 -0.341 0.000 0.901 176 Q HN 0.359 nan 8.270 nan 0.000 0.429 177 I N 0.161 120.698 120.570 -0.055 0.000 2.252 177 I HA -0.242 3.954 4.170 0.043 0.000 0.245 177 I C 2.482 178.632 176.117 0.056 0.000 1.102 177 I CA 0.849 62.168 61.300 0.031 0.000 1.385 177 I CB -0.101 37.901 38.000 0.003 0.000 1.064 177 I HN 0.062 nan 8.210 nan 0.000 0.414 178 R N 1.603 122.104 120.500 0.001 0.000 2.092 178 R HA -0.174 4.192 4.340 0.043 0.000 0.231 178 R C 2.271 178.564 176.300 -0.010 0.000 1.119 178 R CA 1.570 57.668 56.100 -0.003 0.000 0.970 178 R CB -0.516 29.769 30.300 -0.024 0.000 0.864 178 R HN 0.241 nan 8.270 nan 0.000 0.440 179 R N -0.257 120.227 120.500 -0.027 0.000 2.115 179 R HA -0.092 4.274 4.340 0.043 0.000 0.230 179 R C 1.639 177.896 176.300 -0.072 0.000 1.111 179 R CA 1.738 57.813 56.100 -0.041 0.000 0.976 179 R CB -0.143 30.134 30.300 -0.039 0.000 0.870 179 R HN 0.245 nan 8.270 nan 0.000 0.445 180 E N -0.553 119.588 120.200 -0.099 0.000 2.318 180 E HA -0.034 4.342 4.350 0.043 0.000 0.193 180 E C -0.466 175.877 176.600 -0.429 0.000 0.998 180 E CA 0.859 57.108 56.400 -0.250 0.000 0.859 180 E CB 0.385 29.925 29.700 -0.268 0.000 0.812 180 E HN 0.527 nan 8.360 nan 0.000 0.492 181 H N -1.008 118.036 119.070 -0.042 0.000 2.429 181 H HA 0.234 4.815 4.556 0.042 0.000 0.231 181 H C -2.101 173.196 175.328 -0.052 0.000 1.416 181 H CA -1.547 54.475 56.048 -0.044 0.000 1.443 181 H CB 1.384 31.118 29.762 -0.047 0.000 1.591 181 H HN 0.089 nan 8.280 nan 0.000 0.507 182 P HA -0.092 nan 4.420 nan 0.000 0.226 182 P C 0.665 177.956 177.300 -0.014 0.000 1.153 182 P CA 0.972 64.069 63.100 -0.005 0.000 0.777 182 P CB 0.539 32.227 31.700 -0.021 0.000 0.794 183 D N -1.397 118.997 120.400 -0.010 0.000 2.354 183 D HA 0.043 4.709 4.640 0.043 0.000 0.209 183 D C 0.596 176.855 176.300 -0.069 0.000 1.015 183 D CA -0.019 53.954 54.000 -0.044 0.000 0.867 183 D CB -0.355 40.412 40.800 -0.056 0.000 0.933 183 D HN 0.073 nan 8.370 nan 0.000 0.520 184 L N 1.579 122.773 121.223 -0.047 0.000 2.499 184 L HA 0.014 4.380 4.340 0.043 0.000 0.273 184 L C -0.224 176.560 176.870 -0.143 0.000 1.195 184 L CA 0.033 54.817 54.840 -0.094 0.000 0.882 184 L CB 0.731 42.737 42.059 -0.088 0.000 1.133 184 L HN -0.254 nan 8.230 nan 0.000 0.483 185 V N 7.234 127.035 119.914 -0.188 0.000 2.409 185 V HA 0.019 4.165 4.120 0.043 0.000 0.270 185 V C 0.113 175.955 176.094 -0.419 0.000 1.019 185 V CA 0.062 62.179 62.300 -0.304 0.000 1.066 185 V CB 0.298 31.937 31.823 -0.307 0.000 1.021 185 V HN 0.545 nan 8.190 nan 0.000 0.476 186 L N 8.153 129.137 121.223 -0.399 0.000 2.353 186 L HA 0.522 4.888 4.340 0.043 0.000 0.270 186 L C -0.845 175.867 176.870 -0.264 0.000 1.003 186 L CA -0.283 54.383 54.840 -0.290 0.000 0.862 186 L CB 1.027 42.992 42.059 -0.157 0.000 1.221 186 L HN 0.485 nan 8.230 nan 0.000 0.430 187 Y N 2.737 123.002 120.300 -0.058 0.000 2.313 187 Y HA 0.314 4.883 4.550 0.032 0.000 0.332 187 Y C 0.802 176.670 175.900 -0.053 0.000 1.071 187 Y CA -0.376 57.700 58.100 -0.041 0.000 1.169 187 Y CB 0.627 39.032 38.460 -0.090 0.000 1.192 187 Y HN 0.628 nan 8.280 nan 0.000 0.487 188 N N 1.337 120.150 118.700 0.188 0.000 2.475 188 N HA 0.195 4.961 4.740 0.043 0.000 0.267 188 N C 0.870 176.445 175.510 0.109 0.000 1.169 188 N CA 0.424 53.566 53.050 0.152 0.000 0.947 188 N CB 0.629 39.265 38.487 0.250 0.000 1.061 188 N HN 0.917 nan 8.380 nan 0.000 0.466 189 G N 2.263 111.039 108.800 -0.040 0.000 2.850 189 G HA2 -0.005 3.981 3.960 0.043 0.000 0.211 189 G HA3 -0.005 3.981 3.960 0.043 0.000 0.211 189 G C -0.558 174.318 174.900 -0.039 0.000 1.124 189 G CA 0.065 45.069 45.100 -0.159 0.000 0.769 189 G HN 0.489 nan 8.290 nan 0.000 0.535 190 Y N 2.237 122.560 120.300 0.038 0.000 2.504 190 Y HA 0.312 4.887 4.550 0.043 0.000 0.339 190 Y C 0.656 176.626 175.900 0.118 0.000 0.974 190 Y CA -2.092 56.040 58.100 0.054 0.000 1.232 190 Y CB 1.212 39.708 38.460 0.060 0.000 1.108 190 Y HN -0.004 nan 8.280 nan 0.000 0.509 191 D N 1.365 121.917 120.400 0.253 0.000 2.123 191 D HA -0.207 4.459 4.640 0.043 0.000 0.196 191 D C 1.437 177.948 176.300 0.353 0.000 0.992 191 D CA 1.628 55.780 54.000 0.254 0.000 0.833 191 D CB -0.074 40.820 40.800 0.158 0.000 0.954 191 D HN 0.606 nan 8.370 nan 0.000 0.455 192 N N 0.879 119.721 118.700 0.237 0.000 2.571 192 N HA -0.089 4.677 4.740 0.043 0.000 0.189 192 N C 1.371 176.990 175.510 0.182 0.000 1.154 192 N CA 0.340 53.498 53.050 0.180 0.000 0.907 192 N CB -0.707 37.831 38.487 0.085 0.000 0.977 192 N HN 0.440 nan 8.380 nan 0.000 0.449 193 I N -6.130 114.584 120.570 0.240 0.000 4.050 193 I HA 0.401 4.597 4.170 0.043 0.000 0.327 193 I C 1.035 177.302 176.117 0.249 0.000 1.473 193 I CA -0.764 60.660 61.300 0.207 0.000 1.124 193 I CB -0.164 37.939 38.000 0.173 0.000 1.129 193 I HN -0.222 nan 8.210 nan 0.000 0.428 194 F N 3.133 123.191 119.950 0.180 0.000 2.043 194 F HA -0.312 4.226 4.527 0.020 0.000 0.297 194 F C 2.499 178.376 175.800 0.128 0.000 1.118 194 F CA 2.525 60.639 58.000 0.191 0.000 1.202 194 F CB -0.343 38.857 39.000 0.334 0.000 0.965 194 F HN 0.222 nan 8.300 nan 0.000 0.482 195 A N -0.678 122.218 122.820 0.126 0.000 1.865 195 A HA -0.206 4.139 4.320 0.043 0.000 0.217 195 A C 2.380 179.930 177.584 -0.057 0.000 1.191 195 A CA 2.288 54.309 52.037 -0.027 0.000 0.623 195 A CB -1.440 17.597 19.000 0.061 0.000 0.826 195 A HN 0.466 nan 8.150 nan 0.000 0.444 196 S N -0.543 115.164 115.700 0.011 0.000 2.370 196 S HA -0.096 4.400 4.470 0.043 0.000 0.226 196 S C 2.052 176.645 174.600 -0.012 0.000 1.033 196 S CA 1.249 59.455 58.200 0.009 0.000 1.011 196 S CB -0.699 62.526 63.200 0.042 0.000 0.852 196 S HN 0.804 nan 8.310 nan 0.000 0.457 197 G N 1.379 110.172 108.800 -0.013 0.000 2.422 197 G HA2 -0.128 3.858 3.960 0.043 0.000 0.218 197 G HA3 -0.128 3.858 3.960 0.043 0.000 0.218 197 G C 1.331 176.166 174.900 -0.108 0.000 1.146 197 G CA 0.532 45.612 45.100 -0.032 0.000 0.769 197 G HN 0.437 nan 8.290 nan 0.000 0.547 198 L N -0.512 120.577 121.223 -0.223 0.000 2.083 198 L HA -0.046 4.320 4.340 0.043 0.000 0.209 198 L C 2.691 179.488 176.870 -0.122 0.000 1.083 198 L CA 0.441 55.141 54.840 -0.233 0.000 0.752 198 L CB -0.334 41.509 42.059 -0.359 0.000 0.899 198 L HN 0.199 nan 8.230 nan 0.000 0.433 199 L N -0.127 121.043 121.223 -0.088 0.000 2.093 199 L HA -0.093 4.273 4.340 0.043 0.000 0.208 199 L C 2.533 179.384 176.870 -0.031 0.000 1.085 199 L CA 1.821 56.632 54.840 -0.048 0.000 0.755 199 L CB -0.604 41.437 42.059 -0.030 0.000 0.904 199 L HN 0.144 nan 8.230 nan 0.000 0.435 200 A N -1.666 121.138 122.820 -0.025 0.000 2.066 200 A HA 0.332 4.678 4.320 0.043 0.000 0.218 200 A C 1.802 179.373 177.584 -0.021 0.000 1.157 200 A CA 1.118 53.151 52.037 -0.008 0.000 0.670 200 A CB -0.464 18.542 19.000 0.010 0.000 0.804 200 A HN 0.638 nan 8.150 nan 0.000 0.453 201 G N -2.911 105.864 108.800 -0.043 0.000 2.902 201 G HA2 0.303 4.289 3.960 0.043 0.000 0.215 201 G HA3 0.303 4.289 3.960 0.043 0.000 0.215 201 G C 0.379 175.240 174.900 -0.065 0.000 0.976 201 G CA 0.032 45.103 45.100 -0.048 0.000 0.794 201 G HN 1.252 nan 8.290 nan 0.000 0.557 202 A N 1.136 123.910 122.820 -0.076 0.000 2.520 202 A HA 0.476 4.822 4.320 0.043 0.000 0.235 202 A C 1.048 178.572 177.584 -0.100 0.000 1.065 202 A CA 1.197 53.182 52.037 -0.086 0.000 0.764 202 A CB 0.242 19.197 19.000 -0.076 0.000 1.002 202 A HN 0.745 nan 8.150 nan 0.000 0.502 203 D N 0.104 120.450 120.400 -0.091 0.000 2.479 203 D HA 0.434 5.100 4.640 0.043 0.000 0.218 203 D C 0.390 176.686 176.300 -0.008 0.000 1.177 203 D CA 0.601 54.560 54.000 -0.068 0.000 0.830 203 D CB 0.002 40.755 40.800 -0.078 0.000 1.014 203 D HN 0.920 nan 8.370 nan 0.000 0.503 204 G N -1.819 107.013 108.800 0.052 0.000 2.348 204 G HA2 0.552 4.538 3.960 0.043 0.000 0.296 204 G HA3 0.552 4.538 3.960 0.043 0.000 0.296 204 G C -0.933 174.235 174.900 0.447 0.000 1.258 204 G CA -0.322 44.935 45.100 0.261 0.000 0.868 204 G HN 0.523 nan 8.290 nan 0.000 0.488 205 G N -1.520 107.639 108.800 0.598 0.000 2.687 205 G HA2 0.687 4.673 3.960 0.043 0.000 0.291 205 G HA3 0.687 4.673 3.960 0.043 0.000 0.291 205 G C -1.932 173.091 174.900 0.205 0.000 1.420 205 G CA -0.615 44.801 45.100 0.527 0.000 0.796 205 G HN 0.912 nan 8.290 nan 0.000 0.485 206 I N 0.317 120.811 120.570 -0.127 0.000 2.571 206 I HA 0.593 4.788 4.170 0.043 0.000 0.286 206 I C -0.022 175.613 176.117 -0.802 0.000 1.134 206 I CA -0.355 60.618 61.300 -0.545 0.000 1.052 206 I CB 2.372 39.899 38.000 -0.788 0.000 1.237 206 I HN 0.858 nan 8.210 nan 0.000 0.435 207 G N 2.256 110.159 108.800 -1.496 0.000 2.696 207 G HA2 0.410 4.396 3.960 0.043 0.000 0.295 207 G HA3 0.410 4.396 3.960 0.043 0.000 0.295 207 G C 0.463 174.825 174.900 -0.897 0.000 1.398 207 G CA 0.032 44.390 45.100 -1.237 0.000 0.920 207 G HN 0.581 nan 8.290 nan 0.000 0.492 208 S N -0.104 115.360 115.700 -0.394 0.000 2.359 208 S HA -0.204 4.292 4.470 0.043 0.000 0.224 208 S C 2.320 176.862 174.600 -0.097 0.000 1.035 208 S CA 2.429 60.529 58.200 -0.167 0.000 1.018 208 S CB -0.872 62.358 63.200 0.049 0.000 0.876 208 S HN 1.264 nan 8.310 nan 0.000 0.448 209 T N -1.823 112.699 114.554 -0.053 0.000 3.113 209 T HA 0.021 4.397 4.350 0.043 0.000 0.263 209 T C 1.348 176.152 174.700 0.174 0.000 1.143 209 T CA 0.435 62.584 62.100 0.081 0.000 1.090 209 T CB -0.740 68.218 68.868 0.149 0.000 0.922 209 T HN 0.403 nan 8.240 nan 0.000 0.521 210 Y N 2.344 122.542 120.300 -0.169 0.000 2.403 210 Y HA 0.063 4.644 4.550 0.052 0.000 0.291 210 Y C 2.350 178.214 175.900 -0.060 0.000 1.143 210 Y CA -0.594 57.406 58.100 -0.168 0.000 1.257 210 Y CB -1.181 37.120 38.460 -0.265 0.000 0.984 210 Y HN 0.356 nan 8.280 nan 0.000 0.550 211 N N 0.699 119.472 118.700 0.122 0.000 2.272 211 N HA -0.132 4.634 4.740 0.043 0.000 0.185 211 N C 1.665 177.297 175.510 0.203 0.000 1.014 211 N CA 1.830 54.962 53.050 0.136 0.000 0.870 211 N CB -0.068 38.458 38.487 0.065 0.000 0.975 211 N HN 0.572 nan 8.380 nan 0.000 0.433 212 I N -2.936 117.707 120.570 0.121 0.000 4.139 212 I HA 0.225 4.421 4.170 0.043 0.000 0.320 212 I C 1.166 177.197 176.117 -0.144 0.000 1.290 212 I CA 0.175 61.555 61.300 0.132 0.000 1.253 212 I CB 0.260 38.315 38.000 0.092 0.000 1.122 212 I HN -0.113 nan 8.210 nan 0.000 0.421 213 M N 0.074 119.441 119.600 -0.388 0.000 3.470 213 M HA 0.541 5.046 4.480 0.043 0.000 0.454 213 M C 0.862 176.631 176.300 -0.885 0.000 1.631 213 M CA -0.091 54.550 55.300 -1.097 0.000 0.732 213 M CB 0.229 32.422 32.600 -0.678 0.000 1.454 213 M HN -0.022 nan 8.290 nan 0.000 0.521 214 G N 1.675 110.195 108.800 -0.466 0.000 2.450 214 G HA2 -0.237 3.749 3.960 0.043 0.000 0.220 214 G HA3 -0.237 3.749 3.960 0.043 0.000 0.220 214 G C 0.894 175.691 174.900 -0.173 0.000 1.130 214 G CA 1.398 46.379 45.100 -0.198 0.000 0.760 214 G HN 0.949 nan 8.290 nan 0.000 0.557 215 W N 0.804 122.088 121.300 -0.027 0.000 2.374 215 W HA 0.103 4.783 4.660 0.032 0.000 0.288 215 W C 2.320 178.796 176.519 -0.071 0.000 1.218 215 W CA 0.550 57.865 57.345 -0.049 0.000 1.245 215 W CB -0.377 29.052 29.460 -0.051 0.000 1.126 215 W HN 0.033 nan 8.180 nan 0.000 0.545 216 R N -0.321 119.917 120.500 -0.437 0.000 2.081 216 R HA -0.173 4.193 4.340 0.043 0.000 0.235 216 R C 2.135 178.239 176.300 -0.326 0.000 1.131 216 R CA 2.101 58.000 56.100 -0.335 0.000 0.960 216 R CB -1.005 28.966 30.300 -0.547 0.000 0.856 216 R HN 0.281 nan 8.270 nan 0.000 0.436 217 Y N 0.687 120.776 120.300 -0.350 0.000 2.242 217 Y HA -0.149 4.420 4.550 0.032 0.000 0.291 217 Y C 2.412 178.234 175.900 -0.131 0.000 1.137 217 Y CA 1.164 58.999 58.100 -0.442 0.000 1.181 217 Y CB -0.150 37.629 38.460 -1.135 0.000 0.989 217 Y HN 0.092 nan 8.280 nan 0.000 0.527 218 Q N -0.726 119.089 119.800 0.026 0.000 2.230 218 Q HA -0.076 4.290 4.340 0.043 0.000 0.202 218 Q C 2.491 178.551 176.000 0.100 0.000 0.963 218 Q CA 0.990 56.846 55.803 0.088 0.000 0.866 218 Q CB -0.349 28.431 28.738 0.070 0.000 0.931 218 Q HN 0.589 nan 8.270 nan 0.000 0.452 219 G N 0.440 109.287 108.800 0.079 0.000 2.443 219 G HA2 -0.165 3.821 3.960 0.043 0.000 0.219 219 G HA3 -0.165 3.821 3.960 0.043 0.000 0.219 219 G C 1.326 176.268 174.900 0.069 0.000 1.131 219 G CA 0.312 45.456 45.100 0.073 0.000 0.775 219 G HN 0.220 nan 8.290 nan 0.000 0.547 220 I N 0.151 120.779 120.570 0.096 0.000 2.333 220 I HA -0.068 4.128 4.170 0.043 0.000 0.246 220 I C 2.660 178.859 176.117 0.137 0.000 1.106 220 I CA 0.203 61.582 61.300 0.132 0.000 1.411 220 I CB -0.105 38.042 38.000 0.245 0.000 1.082 220 I HN -0.020 nan 8.210 nan 0.000 0.420 221 V N 1.255 121.291 119.914 0.203 0.000 2.332 221 V HA -0.328 3.818 4.120 0.043 0.000 0.248 221 V C 2.519 178.657 176.094 0.073 0.000 1.055 221 V CA 1.984 64.364 62.300 0.133 0.000 1.038 221 V CB -0.638 31.294 31.823 0.182 0.000 0.651 221 V HN 0.396 nan 8.190 nan 0.000 0.450 222 K N -0.169 120.275 120.400 0.073 0.000 2.062 222 K HA -0.091 4.255 4.320 0.043 0.000 0.205 222 K C 2.229 178.850 176.600 0.035 0.000 1.051 222 K CA 1.299 57.615 56.287 0.048 0.000 0.941 222 K CB -0.301 32.228 32.500 0.049 0.000 0.719 222 K HN 0.423 nan 8.250 nan 0.000 0.440 223 A N 1.228 124.071 122.820 0.038 0.000 1.902 223 A HA -0.123 4.223 4.320 0.043 0.000 0.217 223 A C 2.079 179.673 177.584 0.017 0.000 1.181 223 A CA 1.224 53.276 52.037 0.026 0.000 0.623 223 A CB -0.638 18.379 19.000 0.028 0.000 0.818 223 A HN 0.294 nan 8.150 nan 0.000 0.443 224 L N -0.840 120.392 121.223 0.015 0.000 2.083 224 L HA -0.198 4.168 4.340 0.043 0.000 0.209 224 L C 2.602 179.472 176.870 -0.001 0.000 1.083 224 L CA 1.609 56.449 54.840 0.000 0.000 0.752 224 L CB -0.474 41.575 42.059 -0.018 0.000 0.899 224 L HN 0.392 nan 8.230 nan 0.000 0.433 225 K N 0.256 120.660 120.400 0.005 0.000 2.063 225 K HA -0.203 4.143 4.320 0.043 0.000 0.208 225 K C 1.825 178.427 176.600 0.005 0.000 1.048 225 K CA 1.655 57.945 56.287 0.005 0.000 0.928 225 K CB -0.033 32.474 32.500 0.011 0.000 0.713 225 K HN 0.422 nan 8.250 nan 0.000 0.442 226 E N -0.955 119.250 120.200 0.008 0.000 2.435 226 E HA 0.025 4.401 4.350 0.043 0.000 0.195 226 E C 0.650 177.252 176.600 0.004 0.000 1.029 226 E CA 0.370 56.774 56.400 0.006 0.000 0.865 226 E CB 0.431 30.136 29.700 0.009 0.000 0.833 226 E HN 0.446 nan 8.360 nan 0.000 0.510 227 G N 2.720 111.522 108.800 0.003 0.000 2.212 227 G HA2 -0.234 3.752 3.960 0.043 0.000 0.255 227 G HA3 -0.234 3.752 3.960 0.043 0.000 0.255 227 G C -0.327 174.575 174.900 0.004 0.000 1.062 227 G CA 0.224 45.326 45.100 0.002 0.000 0.815 227 G HN 0.247 nan 8.290 nan 0.000 0.497 228 D N 0.064 120.468 120.400 0.006 0.000 2.639 228 D HA 0.408 5.074 4.640 0.043 0.000 0.233 228 D C 1.777 178.082 176.300 0.008 0.000 1.161 228 D CA -0.728 53.276 54.000 0.007 0.000 1.003 228 D CB -0.336 40.470 40.800 0.010 0.000 1.034 228 D HN 0.292 nan 8.370 nan 0.000 0.514 229 I N 1.368 121.942 120.570 0.006 0.000 2.264 229 I HA -0.344 3.852 4.170 0.043 0.000 0.248 229 I C 2.074 178.195 176.117 0.008 0.000 1.111 229 I CA 1.033 62.336 61.300 0.006 0.000 1.382 229 I CB 0.150 38.152 38.000 0.004 0.000 1.060 229 I HN 0.262 nan 8.210 nan 0.000 0.418 230 Q N 0.055 119.859 119.800 0.007 0.000 2.002 230 Q HA -0.185 4.181 4.340 0.043 0.000 0.204 230 Q C 2.327 178.333 176.000 0.009 0.000 0.988 230 Q CA 2.418 58.225 55.803 0.007 0.000 0.843 230 Q CB -0.810 27.932 28.738 0.006 0.000 0.908 230 Q HN 0.394 nan 8.270 nan 0.000 0.420 231 T N 0.481 115.041 114.554 0.010 0.000 2.821 231 T HA -0.095 4.281 4.350 0.043 0.000 0.267 231 T C 1.773 176.481 174.700 0.013 0.000 1.046 231 T CA 1.035 63.142 62.100 0.012 0.000 1.139 231 T CB -0.443 68.433 68.868 0.015 0.000 0.871 231 T HN 0.411 nan 8.240 nan 0.000 0.454 232 A N 1.645 124.475 122.820 0.016 0.000 1.917 232 A HA -0.247 4.099 4.320 0.043 0.000 0.219 232 A C 2.254 179.849 177.584 0.018 0.000 1.182 232 A CA 1.818 53.868 52.037 0.021 0.000 0.633 232 A CB -0.647 18.365 19.000 0.020 0.000 0.819 232 A HN 0.585 nan 8.150 nan 0.000 0.448 233 Q N -1.030 118.778 119.800 0.014 0.000 2.137 233 Q HA -0.079 4.287 4.340 0.043 0.000 0.198 233 Q C 2.200 178.203 176.000 0.006 0.000 0.960 233 Q CA 1.102 56.912 55.803 0.013 0.000 0.847 233 Q CB -0.144 28.600 28.738 0.011 0.000 0.915 233 Q HN 0.561 nan 8.270 nan 0.000 0.448 234 K N 1.347 121.750 120.400 0.004 0.000 2.026 234 K HA -0.146 4.200 4.320 0.043 0.000 0.208 234 K C 1.948 178.540 176.600 -0.012 0.000 1.048 234 K CA 1.128 57.414 56.287 -0.000 0.000 0.929 234 K CB -0.175 32.328 32.500 0.004 0.000 0.713 234 K HN 0.223 nan 8.250 nan 0.000 0.439 235 L N 0.742 121.954 121.223 -0.019 0.000 2.046 235 L HA -0.200 4.166 4.340 0.043 0.000 0.208 235 L C 2.806 179.620 176.870 -0.094 0.000 1.077 235 L CA 1.315 56.121 54.840 -0.058 0.000 0.747 235 L CB -0.383 41.641 42.059 -0.059 0.000 0.896 235 L HN 0.231 nan 8.230 nan 0.000 0.432 236 Q N -0.302 119.470 119.800 -0.047 0.000 2.119 236 Q HA -0.163 4.203 4.340 0.043 0.000 0.201 236 Q C 2.058 178.043 176.000 -0.025 0.000 0.972 236 Q CA 2.203 57.988 55.803 -0.030 0.000 0.847 236 Q CB -0.261 28.500 28.738 0.039 0.000 0.903 236 Q HN 0.354 nan 8.270 nan 0.000 0.433 237 T N 0.978 115.523 114.554 -0.015 0.000 2.788 237 T HA -0.123 4.253 4.350 0.043 0.000 0.268 237 T C 1.325 176.012 174.700 -0.021 0.000 1.044 237 T CA 1.405 63.499 62.100 -0.010 0.000 1.139 237 T CB -0.152 68.715 68.868 -0.003 0.000 0.867 237 T HN 0.317 nan 8.240 nan 0.000 0.454 238 E N 0.588 120.766 120.200 -0.037 0.000 2.107 238 E HA -0.049 4.327 4.350 0.043 0.000 0.191 238 E C 2.590 179.152 176.600 -0.064 0.000 0.982 238 E CA 0.575 56.952 56.400 -0.038 0.000 0.809 238 E CB -0.645 29.035 29.700 -0.033 0.000 0.756 238 E HN 0.497 nan 8.360 nan 0.000 0.459 239 C N 1.212 120.441 119.300 -0.118 0.000 2.413 239 C HA -0.111 4.375 4.460 0.043 0.000 0.277 239 C C 2.330 177.301 174.990 -0.032 0.000 1.265 239 C CA 0.731 59.669 59.018 -0.133 0.000 1.752 239 C CB -1.318 26.260 27.740 -0.270 0.000 1.998 239 C HN 0.490 nan 8.230 nan 0.000 0.489 240 N N 0.025 118.716 118.700 -0.015 0.000 2.376 240 N HA -0.060 4.706 4.740 0.043 0.000 0.177 240 N C 1.695 177.206 175.510 0.001 0.000 1.024 240 N CA 0.495 53.549 53.050 0.007 0.000 0.893 240 N CB -0.045 38.451 38.487 0.014 0.000 0.980 240 N HN 0.589 nan 8.380 nan 0.000 0.439 241 K N 0.787 121.184 120.400 -0.004 0.000 2.063 241 K HA -0.099 4.247 4.320 0.043 0.000 0.208 241 K C 2.003 178.603 176.600 -0.001 0.000 1.048 241 K CA 1.056 57.343 56.287 -0.000 0.000 0.928 241 K CB -0.087 32.414 32.500 0.002 0.000 0.713 241 K HN -0.007 nan 8.250 nan 0.000 0.442 242 V N 1.583 121.495 119.914 -0.003 0.000 2.307 242 V HA -0.226 3.920 4.120 0.043 0.000 0.245 242 V C 2.162 178.255 176.094 -0.002 0.000 1.045 242 V CA 1.636 63.936 62.300 0.000 0.000 1.024 242 V CB -0.408 31.415 31.823 -0.000 0.000 0.651 242 V HN 0.263 nan 8.190 nan 0.000 0.449 243 I N 0.370 120.944 120.570 0.007 0.000 2.454 243 I HA -0.220 3.976 4.170 0.043 0.000 0.254 243 I C 2.129 178.234 176.117 -0.020 0.000 1.156 243 I CA 1.304 62.608 61.300 0.005 0.000 1.433 243 I CB -0.428 37.590 38.000 0.030 0.000 1.082 243 I HN 0.327 nan 8.210 nan 0.000 0.432 244 D N 0.540 120.929 120.400 -0.018 0.000 2.097 244 D HA -0.167 4.499 4.640 0.043 0.000 0.197 244 D C 1.971 178.241 176.300 -0.049 0.000 0.984 244 D CA 1.011 54.995 54.000 -0.027 0.000 0.826 244 D CB -0.319 40.474 40.800 -0.013 0.000 0.973 244 D HN 0.146 nan 8.370 nan 0.000 0.460 245 L N 0.589 121.784 121.223 -0.048 0.000 1.989 245 L HA -0.112 4.254 4.340 0.043 0.000 0.211 245 L C 2.078 178.856 176.870 -0.153 0.000 1.071 245 L CA 1.532 56.320 54.840 -0.086 0.000 0.749 245 L CB -0.708 41.324 42.059 -0.045 0.000 0.890 245 L HN 0.041 nan 8.230 nan 0.000 0.431 246 L N -0.985 120.177 121.223 -0.102 0.000 2.083 246 L HA -0.244 4.122 4.340 0.043 0.000 0.209 246 L C 2.539 179.327 176.870 -0.137 0.000 1.083 246 L CA 1.376 56.151 54.840 -0.109 0.000 0.752 246 L CB -0.453 41.573 42.059 -0.054 0.000 0.899 246 L HN 0.315 nan 8.230 nan 0.000 0.433 247 I N -0.301 120.200 120.570 -0.115 0.000 2.286 247 I HA -0.315 3.881 4.170 0.043 0.000 0.248 247 I C 2.502 178.538 176.117 -0.136 0.000 1.115 247 I CA 1.397 62.630 61.300 -0.112 0.000 1.392 247 I CB -0.271 37.680 38.000 -0.081 0.000 1.065 247 I HN 0.245 nan 8.210 nan 0.000 0.418 248 K N 0.197 120.486 120.400 -0.185 0.000 2.057 248 K HA -0.151 4.195 4.320 0.043 0.000 0.206 248 K C 2.121 178.460 176.600 -0.435 0.000 1.050 248 K CA 2.053 58.187 56.287 -0.255 0.000 0.935 248 K CB -0.280 32.036 32.500 -0.307 0.000 0.715 248 K HN 0.480 nan 8.250 nan 0.000 0.439 249 T N -2.479 111.751 114.554 -0.539 0.000 3.035 249 T HA 0.165 4.541 4.350 0.043 0.000 0.259 249 T C 0.803 175.401 174.700 -0.171 0.000 1.078 249 T CA 0.372 62.163 62.100 -0.516 0.000 1.132 249 T CB 0.326 68.927 68.868 -0.444 0.000 0.900 249 T HN 0.283 nan 8.240 nan 0.000 0.480 250 G N 0.178 108.890 108.800 -0.147 0.000 3.363 250 G HA2 0.026 4.012 3.960 0.043 0.000 0.685 250 G HA3 0.026 4.012 3.960 0.043 0.000 0.685 250 G C 0.176 174.994 174.900 -0.137 0.000 1.199 250 G CA -0.487 44.554 45.100 -0.099 0.000 0.946 250 G HN 0.241 nan 8.290 nan 0.000 0.558 251 V N 3.090 122.878 119.914 -0.209 0.000 2.261 251 V HA -0.098 4.048 4.120 0.043 0.000 0.246 251 V C 2.647 178.700 176.094 -0.067 0.000 1.047 251 V CA 2.632 64.822 62.300 -0.184 0.000 1.015 251 V CB -0.825 30.844 31.823 -0.257 0.000 0.642 251 V HN 0.689 nan 8.190 nan 0.000 0.446 252 F N 1.473 121.348 119.950 -0.125 0.000 2.113 252 F HA -0.096 4.456 4.527 0.042 0.000 0.297 252 F C 2.667 178.362 175.800 -0.174 0.000 1.103 252 F CA 1.619 59.509 58.000 -0.184 0.000 1.248 252 F CB -1.339 37.472 39.000 -0.315 0.000 0.999 252 F HN 0.203 nan 8.300 nan 0.000 0.475 253 R N 0.594 121.079 120.500 -0.026 0.000 2.070 253 R HA -0.041 4.325 4.340 0.043 0.000 0.233 253 R C 2.495 178.795 176.300 -0.001 0.000 1.137 253 R CA 1.500 57.583 56.100 -0.029 0.000 0.945 253 R CB -1.782 28.500 30.300 -0.029 0.000 0.845 253 R HN 0.259 nan 8.270 nan 0.000 0.430 254 G N 2.382 111.175 108.800 -0.011 0.000 2.649 254 G HA2 -0.315 3.671 3.960 0.043 0.000 0.220 254 G HA3 -0.315 3.671 3.960 0.043 0.000 0.220 254 G C 1.610 176.526 174.900 0.026 0.000 1.189 254 G CA 1.469 46.568 45.100 -0.003 0.000 0.777 254 G HN 0.244 nan 8.290 nan 0.000 0.602 255 L N -0.229 121.011 121.223 0.029 0.000 2.079 255 L HA -0.097 4.269 4.340 0.043 0.000 0.210 255 L C 3.045 179.926 176.870 0.018 0.000 1.081 255 L CA 1.542 56.404 54.840 0.037 0.000 0.752 255 L CB -0.269 41.823 42.059 0.056 0.000 0.896 255 L HN 0.239 nan 8.230 nan 0.000 0.433 256 K N -0.925 119.477 120.400 0.004 0.000 2.062 256 K HA -0.097 4.249 4.320 0.043 0.000 0.205 256 K C 2.042 178.637 176.600 -0.009 0.000 1.051 256 K CA 1.575 57.847 56.287 -0.025 0.000 0.941 256 K CB -0.125 32.348 32.500 -0.045 0.000 0.719 256 K HN 0.215 nan 8.250 nan 0.000 0.440 257 T N 0.965 115.528 114.554 0.015 0.000 2.803 257 T HA -0.106 4.270 4.350 0.043 0.000 0.269 257 T C 1.845 176.615 174.700 0.117 0.000 1.052 257 T CA 1.079 63.205 62.100 0.043 0.000 1.136 257 T CB -0.061 68.862 68.868 0.092 0.000 0.864 257 T HN -0.043 nan 8.240 nan 0.000 0.467 258 V N 0.964 120.954 119.914 0.126 0.000 2.548 258 V HA 0.009 4.155 4.120 0.043 0.000 0.249 258 V C 2.319 178.455 176.094 0.069 0.000 1.055 258 V CA 1.124 63.517 62.300 0.155 0.000 1.065 258 V CB -0.489 31.398 31.823 0.107 0.000 0.681 258 V HN 0.434 nan 8.190 nan 0.000 0.462 259 L N -0.673 120.545 121.223 -0.009 0.000 2.156 259 L HA -0.130 4.236 4.340 0.043 0.000 0.208 259 L C 2.523 179.341 176.870 -0.087 0.000 1.095 259 L CA 1.451 56.219 54.840 -0.120 0.000 0.770 259 L CB -0.718 41.249 42.059 -0.153 0.000 0.914 259 L HN 0.471 nan 8.230 nan 0.000 0.439 260 H N -0.518 118.458 119.070 -0.158 0.000 2.321 260 H HA -0.228 4.354 4.556 0.043 0.000 0.300 260 H C 2.009 177.220 175.328 -0.194 0.000 1.087 260 H CA 1.988 57.907 56.048 -0.216 0.000 1.319 260 H CB 0.067 29.636 29.762 -0.323 0.000 1.379 260 H HN 0.249 nan 8.280 nan 0.000 0.501 261 Y N 0.223 120.426 120.300 -0.162 0.000 2.574 261 Y HA -0.054 4.522 4.550 0.042 0.000 0.294 261 Y C 2.223 178.049 175.900 -0.124 0.000 1.142 261 Y CA 0.621 58.609 58.100 -0.187 0.000 1.314 261 Y CB -0.099 38.318 38.460 -0.072 0.000 0.991 261 Y HN 0.236 nan 8.280 nan 0.000 0.555 262 M N -0.413 119.191 119.600 0.007 0.000 2.505 262 M HA 0.012 4.518 4.480 0.043 0.000 0.230 262 M C -0.253 175.991 176.300 -0.094 0.000 1.153 262 M CA 0.488 55.762 55.300 -0.043 0.000 0.997 262 M CB 0.168 32.689 32.600 -0.131 0.000 1.606 262 M HN 0.087 nan 8.290 nan 0.000 0.481 263 D N -0.384 119.951 120.400 -0.110 0.000 2.837 263 D HA -0.155 4.511 4.640 0.043 0.000 0.230 263 D C 0.711 176.962 176.300 -0.082 0.000 1.152 263 D CA 0.389 54.336 54.000 -0.089 0.000 0.736 263 D CB -1.217 39.557 40.800 -0.043 0.000 1.084 263 D HN 0.250 nan 8.370 nan 0.000 0.429 264 V N -0.930 118.902 119.914 -0.136 0.000 2.690 264 V HA 0.034 4.180 4.120 0.043 0.000 0.240 264 V C 1.107 177.144 176.094 -0.095 0.000 1.078 264 V CA 0.621 62.822 62.300 -0.165 0.000 1.102 264 V CB 0.842 32.431 31.823 -0.389 0.000 0.800 264 V HN 0.051 nan 8.190 nan 0.000 0.479 265 V N 0.452 120.322 119.914 -0.072 0.000 2.459 265 V HA 0.338 4.484 4.120 0.043 0.000 0.295 265 V C 1.007 177.126 176.094 0.042 0.000 1.029 265 V CA 0.088 62.362 62.300 -0.042 0.000 0.874 265 V CB 1.608 33.386 31.823 -0.075 0.000 0.985 265 V HN 0.325 nan 8.190 nan 0.000 0.438 266 S N 2.906 118.614 115.700 0.012 0.000 2.377 266 S HA 0.040 4.536 4.470 0.043 0.000 0.223 266 S C 0.507 175.034 174.600 -0.123 0.000 1.030 266 S CA 0.624 58.848 58.200 0.040 0.000 0.970 266 S CB 0.221 63.424 63.200 0.005 0.000 0.830 266 S HN 0.490 nan 8.310 nan 0.000 0.473 267 V N 3.959 123.776 119.914 -0.161 0.000 2.376 267 V HA 0.311 4.457 4.120 0.043 0.000 0.287 267 V C -2.176 173.802 176.094 -0.194 0.000 1.015 267 V CA -1.559 60.605 62.300 -0.226 0.000 0.834 267 V CB 1.952 33.716 31.823 -0.100 0.000 1.001 267 V HN 0.156 nan 8.190 nan 0.000 0.428 268 P HA 0.176 nan 4.420 nan 0.000 0.253 268 P C -0.033 177.224 177.300 -0.072 0.000 1.459 268 P CA -0.003 62.996 63.100 -0.167 0.000 0.908 268 P CB 0.244 31.816 31.700 -0.215 0.000 1.470 269 L N -0.110 121.097 121.223 -0.027 0.000 2.375 269 L HA 0.277 4.643 4.340 0.043 0.000 0.271 269 L C 0.758 177.693 176.870 0.108 0.000 1.107 269 L CA -0.647 54.212 54.840 0.033 0.000 0.806 269 L CB 0.723 42.806 42.059 0.040 0.000 1.146 269 L HN -0.014 nan 8.230 nan 0.000 0.447 270 C N 1.494 120.838 119.300 0.074 0.000 2.351 270 C HA 0.411 4.897 4.460 0.043 0.000 0.359 270 C C 0.734 175.796 174.990 0.119 0.000 1.193 270 C CA -0.883 58.189 59.018 0.091 0.000 2.270 270 C CB 1.071 28.677 27.740 -0.223 0.000 2.369 270 C HN 0.735 nan 8.230 nan 0.000 0.553 271 R N 1.503 122.036 120.500 0.055 0.000 2.543 271 R HA 0.141 4.507 4.340 0.043 0.000 0.277 271 R C 0.026 176.396 176.300 0.117 0.000 1.074 271 R CA -0.215 55.820 56.100 -0.108 0.000 1.076 271 R CB 0.444 30.535 30.300 -0.348 0.000 0.993 271 R HN 0.560 nan 8.270 nan 0.000 0.459 272 K N 3.386 123.802 120.400 0.027 0.000 2.489 272 K HA 0.007 4.353 4.320 0.043 0.000 0.278 272 K C -1.510 175.100 176.600 0.017 0.000 1.000 272 K CA -0.831 55.479 56.287 0.039 0.000 1.012 272 K CB 0.379 32.879 32.500 -0.001 0.000 0.903 272 K HN 0.485 nan 8.250 nan 0.000 0.485 273 P HA 0.090 nan 4.420 nan 0.000 0.257 273 P C -0.287 176.984 177.300 -0.048 0.000 1.281 273 P CA -0.197 62.871 63.100 -0.053 0.000 0.826 273 P CB 0.177 31.819 31.700 -0.097 0.000 1.237 274 F N 1.583 121.549 119.950 0.027 0.000 2.602 274 F HA 0.276 4.829 4.527 0.044 0.000 0.385 274 F C 1.857 177.673 175.800 0.026 0.000 1.063 274 F CA 0.568 58.590 58.000 0.037 0.000 1.233 274 F CB 0.053 39.095 39.000 0.070 0.000 1.067 274 F HN -0.058 nan 8.300 nan 0.000 0.564 275 G N 4.067 112.994 108.800 0.212 0.000 2.557 275 G HA2 0.532 4.518 3.960 0.043 0.000 0.292 275 G HA3 0.532 4.518 3.960 0.043 0.000 0.292 275 G C -2.487 172.492 174.900 0.131 0.000 1.237 275 G CA -1.195 43.985 45.100 0.134 0.000 0.978 275 G HN 0.422 nan 8.290 nan 0.000 0.498 276 P HA 0.258 nan 4.420 nan 0.000 0.274 276 P C -0.150 177.205 177.300 0.091 0.000 1.256 276 P CA -0.417 62.727 63.100 0.074 0.000 0.795 276 P CB 0.923 32.654 31.700 0.052 0.000 1.038 277 V N 1.004 120.972 119.914 0.090 0.000 2.715 277 V HA 0.023 4.169 4.120 0.043 0.000 0.299 277 V C 1.075 177.265 176.094 0.159 0.000 1.054 277 V CA -0.054 62.325 62.300 0.131 0.000 1.077 277 V CB 0.010 31.911 31.823 0.129 0.000 0.972 277 V HN 0.592 nan 8.190 nan 0.000 0.484 278 D N 2.749 123.290 120.400 0.235 0.000 2.455 278 D HA -0.002 4.664 4.640 0.043 0.000 0.241 278 D C 1.087 177.452 176.300 0.109 0.000 1.138 278 D CA 0.228 54.321 54.000 0.156 0.000 0.877 278 D CB 1.062 41.940 40.800 0.131 0.000 1.187 278 D HN 0.682 nan 8.370 nan 0.000 0.451 279 E N 2.269 122.493 120.200 0.041 0.000 2.204 279 E HA -0.200 4.176 4.350 0.043 0.000 0.194 279 E C 1.914 178.515 176.600 0.001 0.000 0.989 279 E CA 0.728 57.154 56.400 0.043 0.000 0.824 279 E CB 0.154 29.872 29.700 0.031 0.000 0.756 279 E HN 0.557 nan 8.360 nan 0.000 0.477 280 K N 0.228 120.564 120.400 -0.107 0.000 2.152 280 K HA -0.189 4.157 4.320 0.043 0.000 0.206 280 K C 1.182 177.688 176.600 -0.156 0.000 1.048 280 K CA 1.384 57.558 56.287 -0.188 0.000 0.933 280 K CB -0.308 31.990 32.500 -0.336 0.000 0.721 280 K HN 0.166 nan 8.250 nan 0.000 0.447 281 Y N 1.559 121.883 120.300 0.039 0.000 2.546 281 Y HA 0.130 4.706 4.550 0.044 0.000 0.287 281 Y C 1.910 177.842 175.900 0.054 0.000 1.158 281 Y CA 0.072 58.196 58.100 0.041 0.000 1.307 281 Y CB -0.194 38.293 38.460 0.044 0.000 1.036 281 Y HN -0.056 nan 8.280 nan 0.000 0.532 282 L N 0.061 121.398 121.223 0.190 0.000 2.093 282 L HA -0.131 4.235 4.340 0.043 0.000 0.208 282 L C -0.352 176.551 176.870 0.054 0.000 1.085 282 L CA 0.867 55.817 54.840 0.183 0.000 0.755 282 L CB -1.722 40.462 42.059 0.208 0.000 0.904 282 L HN 0.138 nan 8.230 nan 0.000 0.435 283 P HA -0.219 nan 4.420 nan 0.000 0.214 283 P C 1.396 178.685 177.300 -0.018 0.000 1.163 283 P CA 1.464 64.550 63.100 -0.023 0.000 0.889 283 P CB 0.066 31.763 31.700 -0.004 0.000 0.790 284 E N -0.962 119.264 120.200 0.045 0.000 2.118 284 E HA -0.154 4.222 4.350 0.043 0.000 0.195 284 E C 2.001 178.626 176.600 0.040 0.000 0.992 284 E CA 0.858 57.292 56.400 0.057 0.000 0.804 284 E CB -0.467 29.305 29.700 0.121 0.000 0.741 284 E HN 0.184 nan 8.360 nan 0.000 0.458 285 L N 0.296 121.555 121.223 0.060 0.000 2.095 285 L HA -0.103 4.263 4.340 0.043 0.000 0.204 285 L C 2.560 179.426 176.870 -0.007 0.000 1.080 285 L CA 0.816 55.706 54.840 0.083 0.000 0.759 285 L CB -0.277 41.899 42.059 0.195 0.000 0.914 285 L HN 0.019 nan 8.230 nan 0.000 0.439 286 K N 0.646 120.892 120.400 -0.256 0.000 2.032 286 K HA -0.230 4.116 4.320 0.043 0.000 0.209 286 K C 2.122 178.594 176.600 -0.214 0.000 1.048 286 K CA 1.558 57.511 56.287 -0.555 0.000 0.927 286 K CB -0.096 31.924 32.500 -0.801 0.000 0.712 286 K HN 0.270 nan 8.250 nan 0.000 0.441 287 A N 1.352 124.097 122.820 -0.124 0.000 1.883 287 A HA -0.177 4.169 4.320 0.043 0.000 0.217 287 A C 2.053 179.632 177.584 -0.008 0.000 1.186 287 A CA 1.511 53.517 52.037 -0.053 0.000 0.624 287 A CB -0.710 18.273 19.000 -0.029 0.000 0.822 287 A HN 0.410 nan 8.150 nan 0.000 0.444 288 L N -0.194 121.035 121.223 0.011 0.000 2.079 288 L HA -0.112 4.254 4.340 0.043 0.000 0.210 288 L C 2.601 179.513 176.870 0.070 0.000 1.081 288 L CA 2.262 57.129 54.840 0.045 0.000 0.752 288 L CB -0.880 41.210 42.059 0.051 0.000 0.896 288 L HN 0.362 nan 8.230 nan 0.000 0.433 289 A N -1.094 121.763 122.820 0.063 0.000 1.855 289 A HA -0.249 4.097 4.320 0.043 0.000 0.215 289 A C 2.197 179.832 177.584 0.085 0.000 1.191 289 A CA 1.739 53.834 52.037 0.097 0.000 0.613 289 A CB -0.663 18.409 19.000 0.119 0.000 0.829 289 A HN 0.616 nan 8.150 nan 0.000 0.442 290 Q N -0.840 118.981 119.800 0.035 0.000 2.061 290 Q HA -0.274 4.092 4.340 0.043 0.000 0.204 290 Q C 2.403 178.433 176.000 0.050 0.000 0.984 290 Q CA 1.921 57.742 55.803 0.030 0.000 0.846 290 Q CB -0.238 28.496 28.738 -0.006 0.000 0.902 290 Q HN 0.826 nan 8.270 nan 0.000 0.421 291 Q N 0.713 120.544 119.800 0.052 0.000 1.985 291 Q HA -0.227 4.139 4.340 0.043 0.000 0.207 291 Q C 2.119 178.185 176.000 0.109 0.000 0.996 291 Q CA 1.540 57.383 55.803 0.066 0.000 0.851 291 Q CB -0.234 28.541 28.738 0.062 0.000 0.921 291 Q HN 0.416 nan 8.270 nan 0.000 0.418 292 L N 0.010 121.331 121.223 0.163 0.000 2.127 292 L HA -0.246 4.120 4.340 0.043 0.000 0.211 292 L C 2.667 179.681 176.870 0.239 0.000 1.089 292 L CA 1.112 56.123 54.840 0.285 0.000 0.757 292 L CB -0.302 41.972 42.059 0.359 0.000 0.899 292 L HN 0.417 nan 8.230 nan 0.000 0.434 293 M N -1.235 118.466 119.600 0.168 0.000 2.064 293 M HA -0.251 4.255 4.480 0.043 0.000 0.260 293 M C 2.270 178.585 176.300 0.025 0.000 1.073 293 M CA 1.725 57.090 55.300 0.108 0.000 1.124 293 M CB -0.414 32.247 32.600 0.102 0.000 1.326 293 M HN 0.187 nan 8.290 nan 0.000 0.410 294 Q N 0.027 119.844 119.800 0.028 0.000 2.368 294 Q HA -0.194 4.172 4.340 0.043 0.000 0.210 294 Q C 1.448 177.434 176.000 -0.025 0.000 0.982 294 Q CA 1.009 56.811 55.803 -0.001 0.000 0.884 294 Q CB -0.018 28.726 28.738 0.010 0.000 0.933 294 Q HN 0.486 nan 8.270 nan 0.000 0.460 295 E N -0.445 119.743 120.200 -0.021 0.000 2.489 295 E HA -0.029 4.347 4.350 0.043 0.000 0.193 295 E C -0.029 176.454 176.600 -0.195 0.000 1.057 295 E CA 0.016 56.389 56.400 -0.045 0.000 0.866 295 E CB 0.505 30.248 29.700 0.071 0.000 0.916 295 E HN 0.038 nan 8.360 nan 0.000 0.500 296 R N 0.000 120.344 120.500 -0.260 0.000 2.786 296 R HA 0.000 4.366 4.340 0.043 0.000 0.208 296 R CA 0.000 55.883 56.100 -0.362 0.000 0.921 296 R CB 0.000 29.914 30.300 -0.643 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535