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 2vha_1_B DATA FIRST_RESID 3 DATA SEQUENCE APAAGSTLDK IAKNGVIVVG HRESSVPFSY YDNQQKVVGY SQDYSNAIVE DATA SEQUENCE AVKKKLNKPD LQVKLIPITS QNRIPLLQNG TFDFEcGSTT NNVERQKQAA DATA SEQUENCE FSDTIFVVGT RLLTKKGGDI KDFADLKGKA VVVTSGTTSE VLLNKLNEEQ DATA SEQUENCE KMNMRIISAK DHGDSFRTLE SGRAVAFMMD DALLAGERAK AKKPDNWDIV DATA SEQUENCE GKPQSQEAYG cMLRKDDPQF KKLMDDTIAQ VQTSGEAEKW FDKWFKNPIP DATA SEQUENCE PKNLNMNFEL SDEMKALFKE PNDKALN 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.596 177.584 0.020 0.000 1.274 3 A CA 0.000 52.047 52.037 0.017 0.000 0.836 3 A CB 0.000 19.008 19.000 0.013 0.000 0.831 4 P HA 0.476 nan 4.420 nan 0.000 0.268 4 P C 0.219 177.528 177.300 0.014 0.000 1.204 4 P CA 0.313 63.428 63.100 0.025 0.000 0.768 4 P CB 0.874 32.591 31.700 0.029 0.000 0.842 5 A N 3.010 125.837 122.820 0.012 0.000 2.407 5 A HA 0.516 4.836 4.320 0.001 0.000 0.248 5 A C 0.551 178.134 177.584 -0.002 0.000 1.082 5 A CA -0.180 51.860 52.037 0.005 0.000 0.785 5 A CB -0.119 18.884 19.000 0.005 0.000 1.020 5 A HN 0.686 nan 8.150 nan 0.000 0.489 6 A N 0.917 123.734 122.820 -0.005 0.000 2.565 6 A HA 0.456 4.777 4.320 0.001 0.000 0.237 6 A C 1.615 179.190 177.584 -0.016 0.000 1.053 6 A CA 0.891 52.922 52.037 -0.011 0.000 0.755 6 A CB -0.798 18.196 19.000 -0.010 0.000 0.980 6 A HN 2.774 nan 8.150 nan 0.000 0.506 7 G N 1.284 110.069 108.800 -0.025 0.000 2.159 7 G HA2 -0.159 3.801 3.960 0.001 0.000 0.256 7 G HA3 -0.159 3.801 3.960 0.001 0.000 0.256 7 G C 0.544 175.418 174.900 -0.042 0.000 0.977 7 G CA 0.978 46.058 45.100 -0.034 0.000 0.652 7 G HN 2.182 nan 8.290 nan 0.000 0.531 8 S N -1.123 114.554 115.700 -0.038 0.000 2.669 8 S HA 0.671 5.142 4.470 0.001 0.000 0.270 8 S C 1.352 175.895 174.600 -0.095 0.000 1.225 8 S CA 0.736 58.909 58.200 -0.045 0.000 0.991 8 S CB 1.697 64.893 63.200 -0.007 0.000 0.987 8 S HN 0.343 nan 8.310 nan 0.000 0.552 9 T N 1.327 115.782 114.554 -0.165 0.000 2.857 9 T HA 0.029 4.379 4.350 0.001 0.000 0.266 9 T C 1.678 176.215 174.700 -0.271 0.000 1.048 9 T CA 1.137 63.028 62.100 -0.347 0.000 1.139 9 T CB -0.556 67.825 68.868 -0.812 0.000 0.874 9 T HN 0.493 nan 8.240 nan 0.000 0.455 10 L N 0.883 122.041 121.223 -0.108 0.000 2.131 10 L HA -0.104 4.236 4.340 0.001 0.000 0.210 10 L C 2.490 179.356 176.870 -0.007 0.000 1.092 10 L CA 1.259 56.106 54.840 0.013 0.000 0.759 10 L CB -0.485 41.643 42.059 0.115 0.000 0.903 10 L HN 0.246 nan 8.230 nan 0.000 0.435 11 D N 0.363 120.751 120.400 -0.021 0.000 2.097 11 D HA -0.247 4.393 4.640 0.001 0.000 0.195 11 D C 2.207 178.488 176.300 -0.031 0.000 0.989 11 D CA 1.346 55.335 54.000 -0.019 0.000 0.827 11 D CB 0.105 40.893 40.800 -0.019 0.000 0.966 11 D HN 0.080 nan 8.370 nan 0.000 0.456 12 K N 0.013 120.378 120.400 -0.059 0.000 2.032 12 K HA -0.156 4.165 4.320 0.001 0.000 0.209 12 K C 2.247 178.821 176.600 -0.044 0.000 1.048 12 K CA 1.426 57.677 56.287 -0.061 0.000 0.927 12 K CB -0.262 32.182 32.500 -0.095 0.000 0.712 12 K HN 0.231 nan 8.250 nan 0.000 0.441 13 I N 0.968 121.508 120.570 -0.049 0.000 2.179 13 I HA -0.272 3.899 4.170 0.001 0.000 0.242 13 I C 2.542 178.663 176.117 0.007 0.000 1.088 13 I CA 1.294 62.586 61.300 -0.013 0.000 1.357 13 I CB -0.396 37.607 38.000 0.005 0.000 1.051 13 I HN 0.306 nan 8.210 nan 0.000 0.409 14 A N 0.680 123.505 122.820 0.008 0.000 1.902 14 A HA -0.212 4.108 4.320 0.001 0.000 0.217 14 A C 2.314 179.902 177.584 0.007 0.000 1.181 14 A CA 1.607 53.652 52.037 0.014 0.000 0.623 14 A CB -0.426 18.584 19.000 0.016 0.000 0.818 14 A HN 0.319 nan 8.150 nan 0.000 0.443 15 K N -0.481 119.918 120.400 -0.002 0.000 2.148 15 K HA -0.033 4.287 4.320 0.001 0.000 0.204 15 K C 1.405 178.004 176.600 -0.002 0.000 1.050 15 K CA 1.268 57.553 56.287 -0.003 0.000 0.942 15 K CB -0.138 32.356 32.500 -0.009 0.000 0.724 15 K HN 0.480 nan 8.250 nan 0.000 0.446 16 N N -0.358 118.340 118.700 -0.003 0.000 2.353 16 N HA -0.020 4.720 4.740 0.001 0.000 0.185 16 N C 0.577 176.091 175.510 0.007 0.000 1.098 16 N CA 0.590 53.639 53.050 -0.001 0.000 0.872 16 N CB 0.896 39.380 38.487 -0.005 0.000 0.970 16 N HN 0.276 nan 8.380 nan 0.000 0.467 17 G N 1.624 110.431 108.800 0.012 0.000 2.203 17 G HA2 -0.241 3.719 3.960 0.001 0.000 0.263 17 G HA3 -0.241 3.719 3.960 0.001 0.000 0.263 17 G C -0.244 174.671 174.900 0.025 0.000 1.012 17 G CA 0.822 45.933 45.100 0.019 0.000 0.749 17 G HN 0.327 nan 8.290 nan 0.000 0.512 18 V N -0.372 119.558 119.914 0.027 0.000 2.888 18 V HA 0.801 4.921 4.120 0.001 0.000 0.309 18 V C -0.535 175.587 176.094 0.048 0.000 1.114 18 V CA -0.882 61.439 62.300 0.036 0.000 0.940 18 V CB 2.069 33.909 31.823 0.028 0.000 1.021 18 V HN 0.734 nan 8.190 nan 0.000 0.426 19 I N 6.205 126.820 120.570 0.074 0.000 2.404 19 I HA 0.674 4.844 4.170 0.001 0.000 0.293 19 I C -1.036 175.141 176.117 0.098 0.000 0.992 19 I CA -0.567 60.798 61.300 0.109 0.000 1.149 19 I CB 1.778 39.893 38.000 0.192 0.000 1.315 19 I HN 0.518 nan 8.210 nan 0.000 0.446 20 V N 8.068 128.035 119.914 0.088 0.000 2.328 20 V HA 0.292 4.413 4.120 0.001 0.000 0.278 20 V C -0.138 175.982 176.094 0.043 0.000 1.021 20 V CA -0.614 61.728 62.300 0.070 0.000 0.838 20 V CB 1.264 33.132 31.823 0.075 0.000 0.999 20 V HN 0.466 nan 8.190 nan 0.000 0.447 21 V N 4.840 124.729 119.914 -0.042 0.000 2.333 21 V HA 0.525 4.646 4.120 0.001 0.000 0.274 21 V C 1.048 177.011 176.094 -0.218 0.000 1.028 21 V CA -0.304 61.839 62.300 -0.262 0.000 0.851 21 V CB 1.182 32.867 31.823 -0.229 0.000 1.000 21 V HN 0.920 nan 8.190 nan 0.000 0.456 22 G N 3.732 112.304 108.800 -0.380 0.000 2.527 22 G HA2 0.507 4.467 3.960 0.001 0.000 0.248 22 G HA3 0.507 4.467 3.960 0.001 0.000 0.248 22 G C -0.506 174.121 174.900 -0.455 0.000 1.231 22 G CA 0.004 44.670 45.100 -0.724 0.000 0.838 22 G HN 1.115 nan 8.290 nan 0.000 0.570 23 H N -1.226 117.589 119.070 -0.425 0.000 2.990 23 H HA 0.716 5.272 4.556 0.001 0.000 0.336 23 H C -0.509 174.650 175.328 -0.283 0.000 1.306 23 H CA -1.268 54.600 56.048 -0.300 0.000 1.118 23 H CB 1.070 30.694 29.762 -0.229 0.000 1.856 23 H HN 0.403 nan 8.280 nan 0.000 0.538 24 R N 0.387 120.815 120.500 -0.120 0.000 2.596 24 R HA 0.276 4.616 4.340 0.001 0.000 0.267 24 R C 0.192 176.391 176.300 -0.169 0.000 1.026 24 R CA -0.607 55.392 56.100 -0.167 0.000 1.087 24 R CB 0.660 30.910 30.300 -0.083 0.000 1.132 24 R HN 0.945 nan 8.270 nan 0.000 0.531 25 E N -0.250 119.780 120.200 -0.282 0.000 2.340 25 E HA 0.039 4.389 4.350 0.001 0.000 0.198 25 E C 0.171 176.642 176.600 -0.215 0.000 0.961 25 E CA 0.371 56.466 56.400 -0.508 0.000 0.905 25 E CB 0.555 30.089 29.700 -0.276 0.000 0.884 25 E HN 0.326 nan 8.360 nan 0.000 0.491 26 S N 0.436 116.104 115.700 -0.053 0.000 2.828 26 S HA 0.147 4.617 4.470 0.001 0.000 0.240 26 S C -0.785 173.896 174.600 0.135 0.000 0.912 26 S CA -0.284 57.944 58.200 0.047 0.000 1.100 26 S CB 0.416 63.645 63.200 0.049 0.000 1.271 26 S HN -0.100 nan 8.310 nan 0.000 0.476 27 S N 1.807 117.587 115.700 0.133 0.000 2.567 27 S HA 0.405 4.876 4.470 0.001 0.000 0.262 27 S C -0.175 174.496 174.600 0.118 0.000 1.237 27 S CA -0.359 57.959 58.200 0.196 0.000 1.093 27 S CB 0.871 64.181 63.200 0.182 0.000 1.095 27 S HN 0.360 nan 8.310 nan 0.000 0.489 28 V N 5.247 125.088 119.914 -0.121 0.000 2.465 28 V HA 0.390 4.510 4.120 0.001 0.000 0.279 28 V C -1.861 173.946 176.094 -0.479 0.000 1.045 28 V CA -1.758 60.187 62.300 -0.592 0.000 0.938 28 V CB 1.445 32.792 31.823 -0.795 0.000 0.986 28 V HN 0.470 nan 8.190 nan 0.000 0.467 29 P HA 0.326 nan 4.420 nan 0.000 0.228 29 P C 0.057 176.897 177.300 -0.767 0.000 1.873 29 P CA -0.144 62.452 63.100 -0.841 0.000 1.033 29 P CB 0.117 31.295 31.700 -0.870 0.000 1.707 30 F N -0.497 119.353 119.950 -0.166 0.000 2.298 30 F HA 0.228 4.755 4.527 0.001 0.000 0.282 30 F C 1.249 177.001 175.800 -0.080 0.000 1.045 30 F CA 0.558 58.534 58.000 -0.040 0.000 1.280 30 F CB 0.009 39.052 39.000 0.072 0.000 1.114 30 F HN -0.026 nan 8.300 nan 0.000 0.546 31 S N -0.410 115.407 115.700 0.194 0.000 2.614 31 S HA 0.497 4.967 4.470 0.001 0.000 0.259 31 S C -1.537 173.129 174.600 0.110 0.000 1.118 31 S CA -0.478 57.754 58.200 0.054 0.000 1.065 31 S CB -0.004 63.221 63.200 0.042 0.000 1.121 31 S HN 0.300 nan 8.310 nan 0.000 0.458 32 Y N 1.187 121.363 120.300 -0.207 0.000 2.713 32 Y HA 0.610 5.161 4.550 0.001 0.000 0.335 32 Y C -1.937 173.857 175.900 -0.176 0.000 1.222 32 Y CA -1.565 56.399 58.100 -0.228 0.000 1.061 32 Y CB 0.591 38.967 38.460 -0.139 0.000 1.314 32 Y HN 0.434 nan 8.280 nan 0.000 0.453 33 Y N 2.031 122.334 120.300 0.005 0.000 2.335 33 Y HA 0.160 4.711 4.550 0.001 0.000 0.331 33 Y C 0.646 176.471 175.900 -0.124 0.000 1.094 33 Y CA -0.482 57.559 58.100 -0.099 0.000 1.253 33 Y CB 1.020 39.484 38.460 0.005 0.000 1.203 33 Y HN 0.769 nan 8.280 nan 0.000 0.508 34 D N 0.503 120.878 120.400 -0.042 0.000 2.340 34 D HA -0.106 4.535 4.640 0.001 0.000 0.220 34 D C 0.042 176.361 176.300 0.031 0.000 1.039 34 D CA 0.217 54.190 54.000 -0.046 0.000 0.866 34 D CB -0.186 40.553 40.800 -0.103 0.000 0.913 34 D HN 0.546 nan 8.370 nan 0.000 0.523 35 N N 0.152 118.871 118.700 0.031 0.000 2.714 35 N HA -0.160 4.581 4.740 0.001 0.000 0.250 35 N C -0.340 175.158 175.510 -0.020 0.000 1.117 35 N CA 0.756 53.805 53.050 -0.001 0.000 0.719 35 N CB -1.162 37.340 38.487 0.024 0.000 1.081 35 N HN 0.438 nan 8.380 nan 0.000 0.557 36 Q N -0.317 119.463 119.800 -0.032 0.000 2.115 36 Q HA 0.208 4.548 4.340 0.001 0.000 0.249 36 Q C 0.178 176.146 176.000 -0.054 0.000 0.830 36 Q CA -0.030 55.749 55.803 -0.039 0.000 1.104 36 Q CB 0.467 29.186 28.738 -0.032 0.000 1.207 36 Q HN 0.463 nan 8.270 nan 0.000 0.464 37 Q N -0.672 119.084 119.800 -0.073 0.000 2.429 37 Q HA -0.178 4.162 4.340 0.001 0.000 0.232 37 Q C -0.456 175.495 176.000 -0.082 0.000 0.724 37 Q CA 1.151 56.900 55.803 -0.089 0.000 1.287 37 Q CB -1.122 27.573 28.738 -0.072 0.000 1.429 37 Q HN 0.209 nan 8.270 nan 0.000 0.721 38 K N 0.189 120.547 120.400 -0.071 0.000 2.350 38 K HA 0.692 5.013 4.320 0.001 0.000 0.241 38 K C -0.562 175.995 176.600 -0.072 0.000 0.994 38 K CA -0.785 55.454 56.287 -0.080 0.000 0.839 38 K CB 2.373 34.823 32.500 -0.083 0.000 1.244 38 K HN -0.137 nan 8.250 nan 0.000 0.443 39 V N 2.740 122.564 119.914 -0.150 0.000 2.350 39 V HA 0.350 4.471 4.120 0.001 0.000 0.276 39 V C -0.234 175.685 176.094 -0.292 0.000 1.028 39 V CA -0.600 61.544 62.300 -0.259 0.000 0.860 39 V CB 0.973 32.495 31.823 -0.501 0.000 0.990 39 V HN 0.592 nan 8.190 nan 0.000 0.453 40 V N 2.183 121.846 119.914 -0.418 0.000 3.160 40 V HA 1.167 5.287 4.120 0.001 0.000 0.310 40 V C -0.015 175.651 176.094 -0.713 0.000 1.181 40 V CA -0.030 61.996 62.300 -0.457 0.000 1.047 40 V CB 1.673 33.317 31.823 -0.298 0.000 1.068 40 V HN 1.524 nan 8.190 nan 0.000 0.441 41 G N -0.142 108.021 108.800 -1.062 0.000 2.361 41 G HA2 0.062 4.023 3.960 0.001 0.000 0.331 41 G HA3 0.062 4.023 3.960 0.001 0.000 0.331 41 G C -0.617 173.455 174.900 -1.380 0.000 1.324 41 G CA 0.116 44.193 45.100 -1.706 0.000 0.984 41 G HN 1.830 nan 8.290 nan 0.000 0.586 42 Y N 0.749 120.227 120.300 -1.371 0.000 2.128 42 Y HA -0.054 4.497 4.550 0.001 0.000 0.284 42 Y C 2.960 178.936 175.900 0.126 0.000 1.154 42 Y CA 3.174 61.041 58.100 -0.389 0.000 1.149 42 Y CB -0.231 38.277 38.460 0.080 0.000 0.976 42 Y HN 0.439 nan 8.280 nan 0.000 0.505 43 S N -0.163 115.665 115.700 0.214 0.000 2.368 43 S HA -0.216 4.254 4.470 0.001 0.000 0.224 43 S C 1.829 176.526 174.600 0.161 0.000 1.029 43 S CA 1.251 59.643 58.200 0.320 0.000 0.988 43 S CB -0.383 63.062 63.200 0.410 0.000 0.838 43 S HN 0.464 nan 8.310 nan 0.000 0.462 44 Q N 1.548 121.326 119.800 -0.036 0.000 2.226 44 Q HA -0.117 4.224 4.340 0.001 0.000 0.204 44 Q C 1.235 177.153 176.000 -0.137 0.000 0.975 44 Q CA 1.299 57.053 55.803 -0.081 0.000 0.866 44 Q CB -0.372 28.252 28.738 -0.189 0.000 0.915 44 Q HN 0.355 nan 8.270 nan 0.000 0.440 45 D N -1.184 119.015 120.400 -0.336 0.000 2.144 45 D HA -0.176 4.465 4.640 0.001 0.000 0.199 45 D C 1.403 177.439 176.300 -0.440 0.000 0.984 45 D CA 1.107 54.706 54.000 -0.669 0.000 0.834 45 D CB -0.224 39.702 40.800 -1.457 0.000 0.955 45 D HN 0.397 nan 8.370 nan 0.000 0.465 46 Y N 1.297 121.561 120.300 -0.060 0.000 2.181 46 Y HA -0.142 4.409 4.550 0.001 0.000 0.288 46 Y C 2.786 178.787 175.900 0.168 0.000 1.146 46 Y CA 1.088 59.311 58.100 0.204 0.000 1.164 46 Y CB -0.458 38.137 38.460 0.225 0.000 0.982 46 Y HN -0.117 nan 8.280 nan 0.000 0.515 47 S N 0.259 116.167 115.700 0.347 0.000 2.370 47 S HA -0.213 4.258 4.470 0.001 0.000 0.226 47 S C 1.781 176.569 174.600 0.314 0.000 1.033 47 S CA 1.484 59.952 58.200 0.446 0.000 1.011 47 S CB -0.406 62.980 63.200 0.309 0.000 0.852 47 S HN 0.510 nan 8.310 nan 0.000 0.457 48 N N 1.893 120.674 118.700 0.136 0.000 2.166 48 N HA -0.002 4.739 4.740 0.001 0.000 0.186 48 N C 1.825 177.397 175.510 0.102 0.000 1.019 48 N CA 1.273 54.372 53.050 0.083 0.000 0.856 48 N CB -0.656 37.820 38.487 -0.018 0.000 0.993 48 N HN 0.438 nan 8.380 nan 0.000 0.426 49 A N 1.103 123.994 122.820 0.118 0.000 1.933 49 A HA -0.042 4.279 4.320 0.001 0.000 0.218 49 A C 2.333 179.973 177.584 0.094 0.000 1.175 49 A CA 0.837 52.953 52.037 0.133 0.000 0.628 49 A CB -0.604 18.526 19.000 0.216 0.000 0.814 49 A HN 0.203 nan 8.150 nan 0.000 0.444 50 I N -0.587 120.036 120.570 0.088 0.000 2.226 50 I HA -0.203 3.968 4.170 0.001 0.000 0.245 50 I C 2.341 178.463 176.117 0.008 0.000 1.100 50 I CA 0.978 62.241 61.300 -0.061 0.000 1.374 50 I CB -0.284 37.527 38.000 -0.314 0.000 1.057 50 I HN 0.146 nan 8.210 nan 0.000 0.413 51 V N 0.617 120.626 119.914 0.158 0.000 2.332 51 V HA -0.266 3.854 4.120 0.001 0.000 0.248 51 V C 2.530 178.690 176.094 0.109 0.000 1.055 51 V CA 1.770 64.183 62.300 0.187 0.000 1.038 51 V CB -0.603 31.345 31.823 0.209 0.000 0.651 51 V HN 0.399 nan 8.190 nan 0.000 0.450 52 E N 0.282 120.532 120.200 0.083 0.000 2.077 52 E HA -0.174 4.176 4.350 0.001 0.000 0.193 52 E C 2.353 178.979 176.600 0.045 0.000 0.989 52 E CA 1.556 57.992 56.400 0.060 0.000 0.800 52 E CB -0.658 29.075 29.700 0.055 0.000 0.746 52 E HN 0.580 nan 8.360 nan 0.000 0.452 53 A N 0.843 123.679 122.820 0.027 0.000 1.933 53 A HA -0.129 4.191 4.320 0.001 0.000 0.218 53 A C 2.608 180.198 177.584 0.011 0.000 1.175 53 A CA 1.375 53.413 52.037 0.002 0.000 0.628 53 A CB -0.573 18.403 19.000 -0.040 0.000 0.814 53 A HN 0.142 nan 8.150 nan 0.000 0.444 54 V N 0.157 120.092 119.914 0.035 0.000 2.295 54 V HA -0.282 3.839 4.120 0.001 0.000 0.246 54 V C 2.435 178.577 176.094 0.079 0.000 1.049 54 V CA 2.355 64.707 62.300 0.086 0.000 1.024 54 V CB -0.683 31.244 31.823 0.174 0.000 0.648 54 V HN 0.554 nan 8.190 nan 0.000 0.447 55 K N 0.090 120.534 120.400 0.073 0.000 2.063 55 K HA -0.263 4.057 4.320 0.001 0.000 0.208 55 K C 2.274 178.901 176.600 0.045 0.000 1.048 55 K CA 1.856 58.179 56.287 0.060 0.000 0.928 55 K CB -0.236 32.298 32.500 0.055 0.000 0.713 55 K HN 0.389 nan 8.250 nan 0.000 0.442 56 K N 1.535 121.958 120.400 0.038 0.000 2.025 56 K HA -0.216 4.104 4.320 0.001 0.000 0.207 56 K C 2.172 178.789 176.600 0.028 0.000 1.049 56 K CA 1.600 57.904 56.287 0.029 0.000 0.933 56 K CB 0.003 32.516 32.500 0.022 0.000 0.714 56 K HN -0.160 nan 8.250 nan 0.000 0.438 57 K N 1.040 121.458 120.400 0.030 0.000 2.063 57 K HA -0.089 4.231 4.320 0.001 0.000 0.208 57 K C 1.753 178.375 176.600 0.037 0.000 1.048 57 K CA 1.459 57.764 56.287 0.031 0.000 0.928 57 K CB -0.145 32.375 32.500 0.035 0.000 0.713 57 K HN 0.231 nan 8.250 nan 0.000 0.442 58 L N 0.448 121.698 121.223 0.046 0.000 2.554 58 L HA 0.084 4.425 4.340 0.001 0.000 0.226 58 L C 0.474 177.364 176.870 0.033 0.000 1.137 58 L CA 0.277 55.142 54.840 0.043 0.000 0.863 58 L CB -0.559 41.532 42.059 0.053 0.000 0.985 58 L HN 0.465 nan 8.230 nan 0.000 0.451 59 N N 1.557 120.275 118.700 0.031 0.000 2.740 59 N HA -0.187 4.553 4.740 0.001 0.000 0.248 59 N C -0.536 174.990 175.510 0.026 0.000 1.062 59 N CA 0.412 53.477 53.050 0.025 0.000 0.704 59 N CB -0.322 38.177 38.487 0.021 0.000 0.968 59 N HN 0.402 nan 8.380 nan 0.000 0.547 60 K N 0.026 120.444 120.400 0.031 0.000 2.687 60 K HA 0.219 4.539 4.320 0.001 0.000 0.197 60 K C -1.984 174.636 176.600 0.033 0.000 1.049 60 K CA -1.334 54.971 56.287 0.030 0.000 1.030 60 K CB 1.807 34.327 32.500 0.034 0.000 1.261 60 K HN 0.072 nan 8.250 nan 0.000 0.565 61 P HA -0.160 nan 4.420 nan 0.000 0.223 61 P C 0.173 177.490 177.300 0.029 0.000 1.151 61 P CA 1.199 64.316 63.100 0.029 0.000 0.787 61 P CB 0.196 31.910 31.700 0.023 0.000 0.788 62 D N -0.994 119.422 120.400 0.026 0.000 2.388 62 D HA 0.048 4.688 4.640 0.001 0.000 0.221 62 D C 0.590 176.906 176.300 0.028 0.000 1.133 62 D CA -0.531 53.484 54.000 0.024 0.000 0.831 62 D CB -0.998 39.813 40.800 0.019 0.000 0.962 62 D HN 0.133 nan 8.370 nan 0.000 0.502 63 L N 1.055 122.299 121.223 0.035 0.000 2.559 63 L HA -0.021 4.319 4.340 0.001 0.000 0.282 63 L C 1.037 177.931 176.870 0.041 0.000 1.232 63 L CA 0.241 55.105 54.840 0.041 0.000 0.885 63 L CB 0.465 42.557 42.059 0.054 0.000 1.131 63 L HN 0.153 nan 8.230 nan 0.000 0.498 64 Q N 2.400 122.222 119.800 0.036 0.000 2.352 64 Q HA 0.298 4.638 4.340 0.001 0.000 0.260 64 Q C -1.271 174.757 176.000 0.046 0.000 0.976 64 Q CA -0.448 55.375 55.803 0.034 0.000 0.881 64 Q CB 1.234 29.988 28.738 0.027 0.000 1.235 64 Q HN 0.437 nan 8.270 nan 0.000 0.419 65 V N 4.583 124.523 119.914 0.043 0.000 2.444 65 V HA 0.367 4.488 4.120 0.001 0.000 0.294 65 V C -0.567 175.549 176.094 0.038 0.000 1.022 65 V CA -0.664 61.668 62.300 0.053 0.000 0.850 65 V CB 1.559 33.416 31.823 0.056 0.000 0.992 65 V HN 0.721 nan 8.190 nan 0.000 0.426 66 K N 4.348 124.772 120.400 0.041 0.000 2.244 66 K HA 0.687 5.008 4.320 0.001 0.000 0.260 66 K C -1.587 175.036 176.600 0.039 0.000 0.951 66 K CA -0.727 55.581 56.287 0.036 0.000 0.826 66 K CB 1.367 33.888 32.500 0.036 0.000 1.108 66 K HN 0.430 nan 8.250 nan 0.000 0.433 67 L N 5.561 126.814 121.223 0.051 0.000 2.282 67 L HA 0.445 4.785 4.340 0.001 0.000 0.288 67 L C -0.526 176.436 176.870 0.154 0.000 1.033 67 L CA -0.407 54.498 54.840 0.108 0.000 0.807 67 L CB 1.350 43.441 42.059 0.054 0.000 1.209 67 L HN 0.559 nan 8.230 nan 0.000 0.423 68 I N 5.157 125.778 120.570 0.085 0.000 2.410 68 I HA 0.353 4.524 4.170 0.001 0.000 0.286 68 I C -2.325 173.551 176.117 -0.401 0.000 1.009 68 I CA -1.966 59.296 61.300 -0.065 0.000 1.111 68 I CB 1.950 39.920 38.000 -0.051 0.000 1.262 68 I HN 0.276 nan 8.210 nan 0.000 0.443 69 P HA 0.337 nan 4.420 nan 0.000 0.271 69 P C -0.455 176.577 177.300 -0.446 0.000 1.216 69 P CA 0.032 62.704 63.100 -0.714 0.000 0.776 69 P CB 0.814 32.343 31.700 -0.286 0.000 0.881 70 I N -1.578 118.703 120.570 -0.481 0.000 3.145 70 I HA 0.794 4.964 4.170 0.001 0.000 0.313 70 I C -0.707 175.261 176.117 -0.248 0.000 1.122 70 I CA -0.846 60.254 61.300 -0.332 0.000 0.987 70 I CB 2.545 40.267 38.000 -0.462 0.000 1.236 70 I HN 0.192 nan 8.210 nan 0.000 0.453 71 T N 0.269 114.725 114.554 -0.163 0.000 2.926 71 T HA 0.356 4.706 4.350 0.001 0.000 0.289 71 T C 0.770 175.411 174.700 -0.099 0.000 1.054 71 T CA -0.241 61.775 62.100 -0.139 0.000 1.015 71 T CB 1.842 70.643 68.868 -0.112 0.000 1.167 71 T HN 0.716 nan 8.240 nan 0.000 0.526 72 S N 0.815 116.454 115.700 -0.101 0.000 2.382 72 S HA -0.124 4.347 4.470 0.001 0.000 0.228 72 S C 1.836 176.431 174.600 -0.009 0.000 1.027 72 S CA 1.499 59.675 58.200 -0.040 0.000 0.991 72 S CB -0.329 62.855 63.200 -0.026 0.000 0.823 72 S HN 0.720 nan 8.310 nan 0.000 0.469 73 Q N 2.398 122.186 119.800 -0.021 0.000 2.083 73 Q HA -0.061 4.279 4.340 0.001 0.000 0.198 73 Q C 1.545 177.551 176.000 0.009 0.000 0.969 73 Q CA 1.715 57.518 55.803 -0.001 0.000 0.838 73 Q CB -0.275 28.457 28.738 -0.009 0.000 0.900 73 Q HN 0.655 nan 8.270 nan 0.000 0.436 74 N N -0.232 118.469 118.700 0.001 0.000 2.353 74 N HA -0.075 4.665 4.740 0.001 0.000 0.185 74 N C 1.215 176.763 175.510 0.063 0.000 1.098 74 N CA 0.629 53.690 53.050 0.019 0.000 0.872 74 N CB -0.368 38.122 38.487 0.004 0.000 0.970 74 N HN 0.408 nan 8.380 nan 0.000 0.467 75 R N 0.616 121.158 120.500 0.069 0.000 2.081 75 R HA 0.018 4.359 4.340 0.001 0.000 0.235 75 R C 1.715 178.144 176.300 0.215 0.000 1.131 75 R CA 1.342 57.542 56.100 0.168 0.000 0.960 75 R CB -0.803 29.563 30.300 0.110 0.000 0.856 75 R HN 0.190 nan 8.270 nan 0.000 0.436 76 I N 1.429 122.068 120.570 0.115 0.000 2.202 76 I HA -0.113 4.058 4.170 0.001 0.000 0.242 76 I C -0.580 175.549 176.117 0.020 0.000 1.091 76 I CA 0.703 62.039 61.300 0.060 0.000 1.368 76 I CB -1.061 36.972 38.000 0.055 0.000 1.058 76 I HN 0.120 nan 8.210 nan 0.000 0.410 77 P HA -0.169 nan 4.420 nan 0.000 0.215 77 P C 1.793 179.092 177.300 -0.002 0.000 1.153 77 P CA 1.312 64.416 63.100 0.007 0.000 0.853 77 P CB 0.049 31.758 31.700 0.016 0.000 0.788 78 L N -1.697 119.559 121.223 0.054 0.000 2.141 78 L HA -0.100 4.241 4.340 0.001 0.000 0.209 78 L C 2.307 179.083 176.870 -0.157 0.000 1.094 78 L CA 1.389 56.272 54.840 0.072 0.000 0.763 78 L CB -1.608 40.625 42.059 0.290 0.000 0.908 78 L HN -0.058 nan 8.230 nan 0.000 0.437 79 L N -0.821 120.210 121.223 -0.321 0.000 2.017 79 L HA -0.220 4.121 4.340 0.001 0.000 0.208 79 L C 2.432 179.071 176.870 -0.384 0.000 1.073 79 L CA 1.732 56.137 54.840 -0.724 0.000 0.745 79 L CB -0.503 41.264 42.059 -0.487 0.000 0.894 79 L HN 0.334 nan 8.230 nan 0.000 0.432 80 Q N -0.422 119.255 119.800 -0.205 0.000 2.224 80 Q HA -0.156 4.184 4.340 0.001 0.000 0.203 80 Q C 1.276 177.202 176.000 -0.122 0.000 0.970 80 Q CA 1.480 57.199 55.803 -0.141 0.000 0.865 80 Q CB -0.302 28.386 28.738 -0.083 0.000 0.922 80 Q HN 0.856 nan 8.270 nan 0.000 0.445 81 N N -1.438 117.193 118.700 -0.114 0.000 2.270 81 N HA 0.105 4.846 4.740 0.001 0.000 0.198 81 N C 0.722 176.169 175.510 -0.105 0.000 1.117 81 N CA 0.342 53.340 53.050 -0.088 0.000 0.845 81 N CB 0.681 39.135 38.487 -0.055 0.000 0.980 81 N HN 0.132 nan 8.380 nan 0.000 0.486 82 G N 0.112 108.812 108.800 -0.167 0.000 2.143 82 G HA2 -0.314 3.647 3.960 0.001 0.000 0.248 82 G HA3 -0.314 3.647 3.960 0.001 0.000 0.248 82 G C 0.753 175.580 174.900 -0.122 0.000 0.991 82 G CA 0.633 45.632 45.100 -0.168 0.000 0.689 82 G HN 0.380 nan 8.290 nan 0.000 0.522 83 T N -0.365 114.131 114.554 -0.097 0.000 2.759 83 T HA 0.198 4.548 4.350 0.001 0.000 0.269 83 T C 0.907 175.671 174.700 0.105 0.000 1.042 83 T CA 1.818 63.929 62.100 0.017 0.000 1.140 83 T CB -0.191 68.723 68.868 0.077 0.000 0.864 83 T HN 1.125 nan 8.240 nan 0.000 0.455 84 F N -1.055 118.859 119.950 -0.060 0.000 2.650 84 F HA 0.676 5.203 4.527 0.001 0.000 0.320 84 F C -0.054 175.708 175.800 -0.062 0.000 1.091 84 F CA -1.332 56.625 58.000 -0.072 0.000 0.962 84 F CB 1.063 40.002 39.000 -0.102 0.000 1.363 84 F HN -0.342 nan 8.300 nan 0.000 0.482 85 D N 0.321 120.755 120.400 0.057 0.000 2.394 85 D HA 0.159 4.800 4.640 0.001 0.000 0.226 85 D C -0.264 176.162 176.300 0.210 0.000 0.990 85 D CA 1.459 55.450 54.000 -0.014 0.000 0.902 85 D CB 0.638 41.449 40.800 0.019 0.000 1.038 85 D HN 0.460 nan 8.370 nan 0.000 0.499 86 F N 0.307 120.461 119.950 0.340 0.000 2.713 86 F HA 0.576 5.103 4.527 0.001 0.000 0.311 86 F C -1.905 174.162 175.800 0.445 0.000 1.141 86 F CA -1.299 56.941 58.000 0.400 0.000 0.939 86 F CB 1.339 40.576 39.000 0.395 0.000 1.325 86 F HN -0.276 nan 8.300 nan 0.000 0.453 87 E N 0.417 120.763 120.200 0.244 0.000 2.343 87 E HA 0.645 4.995 4.350 0.001 0.000 0.278 87 E C -2.068 174.645 176.600 0.188 0.000 0.910 87 E CA -0.686 55.686 56.400 -0.047 0.000 0.757 87 E CB 1.638 31.207 29.700 -0.219 0.000 1.218 87 E HN 0.883 nan 8.360 nan 0.000 0.435 88 c N 3.095 121.787 118.600 0.153 0.000 2.322 88 c HA 0.991 5.562 4.570 0.001 0.000 0.324 88 c C 0.717 174.874 174.090 0.111 0.000 1.249 88 c CA 0.361 56.807 56.329 0.196 0.000 1.453 88 c CB 0.116 42.800 42.510 0.290 0.000 2.145 88 c HN 1.002 nan 8.230 nan 0.000 0.466 89 G N 1.608 110.444 108.800 0.059 0.000 3.535 89 G HA2 0.405 4.365 3.960 0.001 0.000 0.169 89 G HA3 0.405 4.365 3.960 0.001 0.000 0.169 89 G C -0.031 174.731 174.900 -0.230 0.000 1.241 89 G CA -0.046 45.049 45.100 -0.007 0.000 1.334 89 G HN 0.484 nan 8.290 nan 0.000 0.717 90 S N 1.040 116.443 115.700 -0.494 0.000 2.902 90 S HA 0.364 4.834 4.470 0.001 0.000 0.250 90 S C -0.390 173.614 174.600 -0.993 0.000 1.046 90 S CA -0.229 57.207 58.200 -1.272 0.000 1.069 90 S CB 0.912 63.597 63.200 -0.859 0.000 0.967 90 S HN 0.413 nan 8.310 nan 0.000 0.530 91 T N 3.166 117.419 114.554 -0.501 0.000 2.749 91 T HA 0.238 4.588 4.350 0.001 0.000 0.295 91 T C 0.351 174.991 174.700 -0.100 0.000 0.936 91 T CA 0.032 62.036 62.100 -0.161 0.000 1.060 91 T CB 0.885 69.820 68.868 0.112 0.000 0.904 91 T HN 0.098 nan 8.240 nan 0.000 0.500 92 T N 4.421 118.943 114.554 -0.053 0.000 2.834 92 T HA 0.085 4.436 4.350 0.001 0.000 0.298 92 T C 0.723 175.206 174.700 -0.363 0.000 0.966 92 T CA -0.407 61.665 62.100 -0.045 0.000 1.141 92 T CB 0.061 68.931 68.868 0.004 0.000 0.905 92 T HN 0.493 nan 8.240 nan 0.000 0.535 93 N N 4.026 122.373 118.700 -0.589 0.000 2.411 93 N HA 0.110 4.850 4.740 0.001 0.000 0.259 93 N C -0.467 174.726 175.510 -0.528 0.000 1.103 93 N CA -0.468 51.885 53.050 -1.162 0.000 0.954 93 N CB -0.016 38.007 38.487 -0.774 0.000 1.085 93 N HN 0.743 nan 8.380 nan 0.000 0.485 94 N N 1.132 119.586 118.700 -0.411 0.000 2.571 94 N HA 0.248 4.988 4.740 0.001 0.000 0.273 94 N C 0.354 175.830 175.510 -0.058 0.000 1.340 94 N CA -0.887 52.067 53.050 -0.159 0.000 0.789 94 N CB 0.472 38.904 38.487 -0.092 0.000 1.514 94 N HN -0.019 nan 8.380 nan 0.000 0.499 95 V N -0.035 119.869 119.914 -0.018 0.000 2.343 95 V HA -0.211 3.909 4.120 0.001 0.000 0.247 95 V C 2.366 178.487 176.094 0.045 0.000 1.051 95 V CA 2.318 64.630 62.300 0.021 0.000 1.036 95 V CB -0.941 30.889 31.823 0.011 0.000 0.654 95 V HN 0.896 nan 8.190 nan 0.000 0.451 96 E N 0.566 120.787 120.200 0.035 0.000 2.058 96 E HA -0.278 4.072 4.350 0.001 0.000 0.194 96 E C 2.374 179.024 176.600 0.082 0.000 0.997 96 E CA 1.635 58.063 56.400 0.048 0.000 0.801 96 E CB -0.123 29.599 29.700 0.035 0.000 0.746 96 E HN 0.545 nan 8.360 nan 0.000 0.450 97 R N -0.042 120.528 120.500 0.117 0.000 2.189 97 R HA -0.061 4.279 4.340 0.001 0.000 0.218 97 R C 2.462 178.930 176.300 0.280 0.000 1.074 97 R CA 1.165 57.393 56.100 0.213 0.000 0.991 97 R CB -0.074 30.414 30.300 0.313 0.000 0.883 97 R HN 0.340 nan 8.270 nan 0.000 0.457 98 Q N 0.543 120.499 119.800 0.259 0.000 2.364 98 Q HA -0.125 4.215 4.340 0.001 0.000 0.209 98 Q C 1.354 177.425 176.000 0.117 0.000 0.977 98 Q CA 1.067 57.004 55.803 0.224 0.000 0.885 98 Q CB 0.110 28.957 28.738 0.182 0.000 0.941 98 Q HN 0.305 nan 8.270 nan 0.000 0.464 99 K N 0.146 120.601 120.400 0.091 0.000 2.365 99 K HA -0.120 4.201 4.320 0.001 0.000 0.199 99 K C 1.404 178.029 176.600 0.042 0.000 1.045 99 K CA 0.878 57.199 56.287 0.056 0.000 0.962 99 K CB 0.197 32.724 32.500 0.045 0.000 0.759 99 K HN 0.276 nan 8.250 nan 0.000 0.469 100 Q N -1.114 118.716 119.800 0.050 0.000 2.211 100 Q HA 0.258 4.598 4.340 0.001 0.000 0.242 100 Q C -0.244 175.747 176.000 -0.014 0.000 0.825 100 Q CA -0.229 55.587 55.803 0.022 0.000 0.951 100 Q CB 1.663 30.423 28.738 0.037 0.000 1.130 100 Q HN 0.156 nan 8.270 nan 0.000 0.496 101 A N 0.267 123.073 122.820 -0.024 0.000 2.599 101 A HA 0.856 5.177 4.320 0.001 0.000 0.290 101 A C -1.781 175.693 177.584 -0.183 0.000 1.101 101 A CA -0.340 51.608 52.037 -0.147 0.000 0.674 101 A CB 0.962 19.820 19.000 -0.236 0.000 1.277 101 A HN 0.098 nan 8.150 nan 0.000 0.419 102 A N -0.339 122.296 122.820 -0.309 0.000 2.350 102 A HA 0.939 5.259 4.320 0.001 0.000 0.318 102 A C -1.333 175.898 177.584 -0.588 0.000 1.132 102 A CA -0.439 51.457 52.037 -0.236 0.000 0.811 102 A CB 0.755 19.717 19.000 -0.063 0.000 1.313 102 A HN 0.979 nan 8.150 nan 0.000 0.454 103 F N 0.390 120.381 119.950 0.067 0.000 2.551 103 F HA 0.509 5.037 4.527 0.001 0.000 0.316 103 F C 1.058 176.892 175.800 0.056 0.000 1.089 103 F CA -0.194 57.849 58.000 0.072 0.000 0.915 103 F CB 2.307 41.346 39.000 0.065 0.000 1.186 103 F HN 0.716 nan 8.300 nan 0.000 0.456 104 S N 0.431 116.258 115.700 0.211 0.000 2.626 104 S HA 0.205 4.676 4.470 0.001 0.000 0.257 104 S C -0.282 174.395 174.600 0.129 0.000 1.288 104 S CA -1.003 57.268 58.200 0.120 0.000 0.980 104 S CB 0.395 63.638 63.200 0.072 0.000 0.975 104 S HN 0.520 nan 8.310 nan 0.000 0.577 105 D N 1.514 121.959 120.400 0.076 0.000 2.478 105 D HA 0.102 4.742 4.640 0.001 0.000 0.234 105 D C 0.047 176.393 176.300 0.078 0.000 1.154 105 D CA 0.735 54.777 54.000 0.070 0.000 0.874 105 D CB 0.100 40.935 40.800 0.059 0.000 1.198 105 D HN 0.564 nan 8.370 nan 0.000 0.455 106 T N 1.762 116.365 114.554 0.082 0.000 2.888 106 T HA 0.149 4.499 4.350 0.001 0.000 0.301 106 T C 1.619 176.401 174.700 0.136 0.000 1.001 106 T CA -0.102 62.057 62.100 0.099 0.000 1.147 106 T CB 0.223 69.122 68.868 0.052 0.000 0.931 106 T HN 0.363 nan 8.240 nan 0.000 0.541 107 I N -0.703 119.988 120.570 0.202 0.000 4.181 107 I HA 0.590 4.760 4.170 0.001 0.000 0.331 107 I C -0.106 176.415 176.117 0.674 0.000 1.312 107 I CA -0.056 61.447 61.300 0.339 0.000 1.146 107 I CB 0.471 38.481 38.000 0.018 0.000 1.074 107 I HN 0.409 nan 8.210 nan 0.000 0.402 108 F N 0.343 120.436 119.950 0.239 0.000 2.741 108 F HA 0.664 5.191 4.527 0.001 0.000 0.311 108 F C -1.615 174.066 175.800 -0.198 0.000 1.149 108 F CA -0.769 57.267 58.000 0.060 0.000 0.930 108 F CB 1.992 41.092 39.000 0.166 0.000 1.312 108 F HN -0.367 nan 8.300 nan 0.000 0.450 109 V N 3.966 123.530 119.914 -0.583 0.000 2.638 109 V HA 0.761 4.881 4.120 0.001 0.000 0.306 109 V C -1.006 174.887 176.094 -0.335 0.000 1.052 109 V CA -0.680 61.375 62.300 -0.408 0.000 0.885 109 V CB 1.711 33.318 31.823 -0.360 0.000 0.999 109 V HN 0.761 nan 8.190 nan 0.000 0.424 110 V N 1.445 121.232 119.914 -0.212 0.000 3.074 110 V HA 1.098 5.218 4.120 0.001 0.000 0.314 110 V C 0.061 176.130 176.094 -0.042 0.000 1.117 110 V CA -0.508 61.754 62.300 -0.062 0.000 1.014 110 V CB 2.050 33.846 31.823 -0.044 0.000 1.057 110 V HN 1.010 nan 8.190 nan 0.000 0.438 111 G N 0.457 109.262 108.800 0.007 0.000 2.495 111 G HA2 0.623 4.583 3.960 0.001 0.000 0.318 111 G HA3 0.623 4.583 3.960 0.001 0.000 0.318 111 G C -0.283 174.641 174.900 0.039 0.000 1.257 111 G CA -0.156 44.946 45.100 0.004 0.000 0.962 111 G HN 1.314 nan 8.290 nan 0.000 0.483 112 T N -0.092 114.483 114.554 0.035 0.000 2.729 112 T HA 0.652 5.002 4.350 0.001 0.000 0.296 112 T C 0.377 175.167 174.700 0.151 0.000 0.928 112 T CA -0.507 61.633 62.100 0.066 0.000 1.045 112 T CB 1.313 70.207 68.868 0.044 0.000 0.902 112 T HN 0.593 nan 8.240 nan 0.000 0.500 113 R N 2.038 122.638 120.500 0.167 0.000 3.121 113 R HA 0.753 5.093 4.340 0.001 0.000 0.242 113 R C -0.894 175.465 176.300 0.098 0.000 1.402 113 R CA -1.152 55.085 56.100 0.228 0.000 1.042 113 R CB 1.145 31.523 30.300 0.131 0.000 1.410 113 R HN 0.455 nan 8.270 nan 0.000 0.494 114 L N 1.277 122.475 121.223 -0.043 0.000 2.362 114 L HA 0.515 4.855 4.340 0.001 0.000 0.271 114 L C -1.230 175.617 176.870 -0.038 0.000 1.002 114 L CA -0.992 53.770 54.840 -0.130 0.000 0.818 114 L CB 1.935 43.808 42.059 -0.310 0.000 1.298 114 L HN 0.240 nan 8.230 nan 0.000 0.420 115 L N 1.806 123.032 121.223 0.005 0.000 2.307 115 L HA 0.765 5.106 4.340 0.001 0.000 0.284 115 L C -0.204 176.787 176.870 0.203 0.000 1.023 115 L CA 0.481 55.402 54.840 0.134 0.000 0.810 115 L CB 1.803 43.967 42.059 0.174 0.000 1.231 115 L HN 0.653 nan 8.230 nan 0.000 0.423 116 T N 3.071 117.796 114.554 0.285 0.000 2.821 116 T HA 0.328 4.678 4.350 0.001 0.000 0.306 116 T C -1.107 173.833 174.700 0.400 0.000 1.313 116 T CA -0.769 61.511 62.100 0.299 0.000 1.012 116 T CB 1.252 70.198 68.868 0.131 0.000 1.298 116 T HN 0.654 nan 8.240 nan 0.000 0.502 117 K N 1.877 122.465 120.400 0.313 0.000 2.382 117 K HA 0.298 4.619 4.320 0.001 0.000 0.275 117 K C 0.214 176.769 176.600 -0.074 0.000 1.009 117 K CA -0.449 55.812 56.287 -0.044 0.000 0.970 117 K CB 0.417 32.840 32.500 -0.127 0.000 0.934 117 K HN 0.577 nan 8.250 nan 0.000 0.479 118 K N 2.150 122.439 120.400 -0.186 0.000 2.380 118 K HA 0.140 4.461 4.320 0.001 0.000 0.267 118 K C 0.778 177.324 176.600 -0.090 0.000 0.990 118 K CA 0.564 56.787 56.287 -0.108 0.000 0.946 118 K CB 0.484 32.900 32.500 -0.139 0.000 0.937 118 K HN 0.678 nan 8.250 nan 0.000 0.491 119 G N 0.745 109.514 108.800 -0.052 0.000 2.205 119 G HA2 -0.294 3.666 3.960 0.001 0.000 0.269 119 G HA3 -0.294 3.666 3.960 0.001 0.000 0.269 119 G C 0.576 175.457 174.900 -0.030 0.000 0.977 119 G CA 0.518 45.594 45.100 -0.040 0.000 0.652 119 G HN 1.044 nan 8.290 nan 0.000 0.539 120 G N -0.936 107.850 108.800 -0.024 0.000 2.553 120 G HA2 0.451 4.411 3.960 0.001 0.000 0.278 120 G HA3 0.451 4.411 3.960 0.001 0.000 0.278 120 G C 0.273 175.172 174.900 -0.001 0.000 1.349 120 G CA 0.394 45.490 45.100 -0.008 0.000 1.037 120 G HN 0.115 nan 8.290 nan 0.000 0.508 121 D N -0.302 120.101 120.400 0.004 0.000 2.388 121 D HA 0.114 4.755 4.640 0.001 0.000 0.221 121 D C 0.328 176.629 176.300 0.002 0.000 1.133 121 D CA 0.056 54.058 54.000 0.003 0.000 0.831 121 D CB 0.474 41.276 40.800 0.004 0.000 0.962 121 D HN -0.006 nan 8.370 nan 0.000 0.502 122 I N 1.378 121.948 120.570 0.001 0.000 2.291 122 I HA 0.145 4.316 4.170 0.001 0.000 0.290 122 I C 1.266 177.372 176.117 -0.018 0.000 1.050 122 I CA -0.152 61.140 61.300 -0.014 0.000 1.245 122 I CB 1.247 39.234 38.000 -0.021 0.000 1.405 122 I HN -0.250 nan 8.210 nan 0.000 0.478 123 K N 3.021 123.411 120.400 -0.017 0.000 2.425 123 K HA 0.272 4.592 4.320 0.001 0.000 0.201 123 K C -0.120 176.472 176.600 -0.013 0.000 1.128 123 K CA 0.010 56.291 56.287 -0.010 0.000 1.000 123 K CB 1.417 33.919 32.500 0.005 0.000 0.961 123 K HN 0.539 nan 8.250 nan 0.000 0.555 124 D N -0.849 119.540 120.400 -0.018 0.000 2.570 124 D HA 0.188 4.828 4.640 0.001 0.000 0.244 124 D C 0.312 176.603 176.300 -0.014 0.000 1.178 124 D CA -0.570 53.446 54.000 0.026 0.000 0.881 124 D CB 1.307 42.154 40.800 0.079 0.000 1.453 124 D HN -0.254 nan 8.370 nan 0.000 0.447 125 F N 1.344 121.308 119.950 0.023 0.000 2.161 125 F HA -0.163 4.365 4.527 0.001 0.000 0.300 125 F C 2.493 178.307 175.800 0.024 0.000 1.089 125 F CA 1.482 59.497 58.000 0.025 0.000 1.282 125 F CB -0.331 38.681 39.000 0.020 0.000 1.010 125 F HN 0.455 nan 8.300 nan 0.000 0.485 126 A N -0.447 122.475 122.820 0.171 0.000 2.019 126 A HA -0.174 4.147 4.320 0.001 0.000 0.219 126 A C 1.798 179.420 177.584 0.064 0.000 1.164 126 A CA 1.785 53.885 52.037 0.105 0.000 0.644 126 A CB -0.662 18.385 19.000 0.079 0.000 0.805 126 A HN 0.283 nan 8.150 nan 0.000 0.449 127 D N -0.081 120.342 120.400 0.039 0.000 2.371 127 D HA -0.024 4.617 4.640 0.001 0.000 0.221 127 D C 1.448 177.756 176.300 0.012 0.000 0.986 127 D CA 0.551 54.561 54.000 0.017 0.000 0.899 127 D CB -0.096 40.704 40.800 0.000 0.000 0.902 127 D HN 0.492 nan 8.370 nan 0.000 0.530 128 L N 0.241 121.475 121.223 0.018 0.000 2.610 128 L HA 0.016 4.357 4.340 0.001 0.000 0.232 128 L C 0.911 177.804 176.870 0.038 0.000 1.149 128 L CA 0.254 55.107 54.840 0.022 0.000 0.872 128 L CB -0.148 41.929 42.059 0.031 0.000 0.992 128 L HN -0.260 nan 8.230 nan 0.000 0.447 129 K N 0.907 121.332 120.400 0.041 0.000 2.472 129 K HA 0.115 4.436 4.320 0.001 0.000 0.280 129 K C 1.186 177.804 176.600 0.030 0.000 1.028 129 K CA 0.762 57.072 56.287 0.039 0.000 1.045 129 K CB 0.296 32.818 32.500 0.036 0.000 0.902 129 K HN 0.247 nan 8.250 nan 0.000 0.478 130 G N 2.307 111.125 108.800 0.030 0.000 2.168 130 G HA2 -0.249 3.711 3.960 0.001 0.000 0.257 130 G HA3 -0.249 3.711 3.960 0.001 0.000 0.257 130 G C -0.169 174.745 174.900 0.023 0.000 0.997 130 G CA 0.286 45.400 45.100 0.024 0.000 0.708 130 G HN 0.427 nan 8.290 nan 0.000 0.520 131 K N -0.133 120.282 120.400 0.026 0.000 2.185 131 K HA 0.804 5.124 4.320 0.001 0.000 0.240 131 K C 0.329 176.945 176.600 0.026 0.000 0.983 131 K CA -0.180 56.121 56.287 0.024 0.000 0.873 131 K CB 1.658 34.171 32.500 0.022 0.000 1.118 131 K HN 0.630 nan 8.250 nan 0.000 0.441 132 A N 1.257 124.091 122.820 0.022 0.000 2.362 132 A HA 0.488 4.808 4.320 0.001 0.000 0.276 132 A C -0.436 177.165 177.584 0.028 0.000 1.153 132 A CA -0.442 51.608 52.037 0.021 0.000 0.813 132 A CB 0.105 19.112 19.000 0.011 0.000 1.081 132 A HN 0.306 nan 8.150 nan 0.000 0.507 133 V N 3.515 123.452 119.914 0.038 0.000 2.638 133 V HA 0.453 4.573 4.120 0.001 0.000 0.306 133 V C -0.133 176.000 176.094 0.065 0.000 1.052 133 V CA -0.690 61.646 62.300 0.059 0.000 0.885 133 V CB 1.510 33.377 31.823 0.074 0.000 0.999 133 V HN 0.759 nan 8.190 nan 0.000 0.424 134 V N 5.503 125.464 119.914 0.078 0.000 2.612 134 V HA 0.863 4.983 4.120 0.001 0.000 0.301 134 V C -0.652 175.559 176.094 0.195 0.000 1.046 134 V CA -0.077 62.253 62.300 0.050 0.000 0.946 134 V CB 2.025 33.794 31.823 -0.091 0.000 1.003 134 V HN 0.746 nan 8.190 nan 0.000 0.459 135 V N 4.658 124.661 119.914 0.148 0.000 3.120 135 V HA 0.638 4.758 4.120 0.001 0.000 0.303 135 V C -0.207 175.995 176.094 0.180 0.000 1.238 135 V CA 0.023 62.488 62.300 0.276 0.000 1.008 135 V CB 2.974 34.930 31.823 0.221 0.000 1.064 135 V HN 1.128 nan 8.190 nan 0.000 0.434 136 T N 1.804 116.525 114.554 0.278 0.000 2.832 136 T HA 0.436 4.786 4.350 0.001 0.000 0.296 136 T C 0.278 175.040 174.700 0.102 0.000 0.968 136 T CA 0.114 62.307 62.100 0.155 0.000 1.107 136 T CB 1.189 70.207 68.868 0.250 0.000 0.916 136 T HN 1.032 nan 8.240 nan 0.000 0.517 137 S N 2.249 117.969 115.700 0.033 0.000 2.546 137 S HA 0.419 4.890 4.470 0.001 0.000 0.290 137 S C 1.649 176.265 174.600 0.027 0.000 1.290 137 S CA 0.705 58.920 58.200 0.025 0.000 1.069 137 S CB -0.880 62.319 63.200 -0.001 0.000 0.846 137 S HN 2.078 nan 8.310 nan 0.000 0.495 138 G N 2.987 111.811 108.800 0.039 0.000 2.141 138 G HA2 -0.223 3.737 3.960 0.001 0.000 0.242 138 G HA3 -0.223 3.737 3.960 0.001 0.000 0.242 138 G C 0.164 175.098 174.900 0.057 0.000 0.982 138 G CA 0.401 45.525 45.100 0.039 0.000 0.662 138 G HN 1.389 nan 8.290 nan 0.000 0.527 139 T N -2.942 111.659 114.554 0.080 0.000 2.944 139 T HA 0.634 4.984 4.350 0.001 0.000 0.284 139 T C 1.773 176.522 174.700 0.081 0.000 1.010 139 T CA 0.814 62.973 62.100 0.098 0.000 1.025 139 T CB 1.446 70.409 68.868 0.158 0.000 1.079 139 T HN 0.835 nan 8.240 nan 0.000 0.516 140 T N -0.776 113.821 114.554 0.072 0.000 2.833 140 T HA -0.113 4.237 4.350 0.001 0.000 0.269 140 T C 2.077 176.812 174.700 0.059 0.000 1.054 140 T CA 1.380 63.513 62.100 0.054 0.000 1.135 140 T CB -0.896 67.996 68.868 0.040 0.000 0.869 140 T HN 0.491 nan 8.240 nan 0.000 0.466 141 S N 1.260 117.009 115.700 0.083 0.000 2.383 141 S HA -0.076 4.395 4.470 0.001 0.000 0.227 141 S C 2.035 176.696 174.600 0.101 0.000 1.026 141 S CA 1.245 59.501 58.200 0.094 0.000 0.981 141 S CB -0.360 62.911 63.200 0.119 0.000 0.818 141 S HN 0.751 nan 8.310 nan 0.000 0.472 142 E N 0.847 121.110 120.200 0.105 0.000 2.077 142 E HA -0.142 4.208 4.350 0.001 0.000 0.193 142 E C 1.897 178.537 176.600 0.067 0.000 0.989 142 E CA 1.279 57.734 56.400 0.092 0.000 0.800 142 E CB -0.047 29.703 29.700 0.085 0.000 0.746 142 E HN 0.281 nan 8.360 nan 0.000 0.452 143 V N 1.266 121.212 119.914 0.054 0.000 2.295 143 V HA -0.284 3.836 4.120 0.001 0.000 0.246 143 V C 2.488 178.600 176.094 0.030 0.000 1.049 143 V CA 1.683 64.006 62.300 0.038 0.000 1.024 143 V CB -0.489 31.352 31.823 0.030 0.000 0.648 143 V HN 0.335 nan 8.190 nan 0.000 0.447 144 L N -0.996 120.244 121.223 0.027 0.000 2.046 144 L HA -0.187 4.154 4.340 0.001 0.000 0.208 144 L C 2.422 179.304 176.870 0.020 0.000 1.077 144 L CA 1.270 56.113 54.840 0.005 0.000 0.747 144 L CB -0.545 41.504 42.059 -0.017 0.000 0.896 144 L HN 0.321 nan 8.230 nan 0.000 0.432 145 L N -0.178 121.081 121.223 0.059 0.000 2.056 145 L HA -0.161 4.179 4.340 0.001 0.000 0.207 145 L C 2.299 179.211 176.870 0.069 0.000 1.078 145 L CA 1.706 56.601 54.840 0.092 0.000 0.749 145 L CB -0.728 41.410 42.059 0.132 0.000 0.901 145 L HN 0.243 nan 8.230 nan 0.000 0.433 146 N N -0.234 118.499 118.700 0.056 0.000 2.166 146 N HA -0.232 4.509 4.740 0.001 0.000 0.186 146 N C 1.849 177.378 175.510 0.032 0.000 1.019 146 N CA 1.319 54.396 53.050 0.044 0.000 0.856 146 N CB -0.109 38.401 38.487 0.038 0.000 0.993 146 N HN 0.415 nan 8.380 nan 0.000 0.426 147 K N 1.214 121.628 120.400 0.024 0.000 2.026 147 K HA -0.031 4.289 4.320 0.001 0.000 0.208 147 K C 2.204 178.811 176.600 0.011 0.000 1.048 147 K CA 0.659 56.954 56.287 0.013 0.000 0.929 147 K CB -0.092 32.410 32.500 0.002 0.000 0.713 147 K HN 0.069 nan 8.250 nan 0.000 0.439 148 L N 1.122 122.352 121.223 0.012 0.000 2.042 148 L HA -0.245 4.096 4.340 0.001 0.000 0.210 148 L C 2.334 179.224 176.870 0.034 0.000 1.076 148 L CA 1.237 56.087 54.840 0.016 0.000 0.749 148 L CB -0.535 41.538 42.059 0.023 0.000 0.893 148 L HN 0.321 nan 8.230 nan 0.000 0.432 149 N N 0.013 118.740 118.700 0.045 0.000 2.104 149 N HA -0.261 4.480 4.740 0.001 0.000 0.190 149 N C 1.743 177.272 175.510 0.032 0.000 1.024 149 N CA 1.696 54.772 53.050 0.045 0.000 0.853 149 N CB 0.028 38.543 38.487 0.047 0.000 1.008 149 N HN 0.394 nan 8.380 nan 0.000 0.424 150 E N 0.273 120.488 120.200 0.025 0.000 2.028 150 E HA -0.114 4.237 4.350 0.001 0.000 0.190 150 E C 1.471 178.080 176.600 0.016 0.000 0.984 150 E CA 0.901 57.312 56.400 0.019 0.000 0.800 150 E CB -0.078 29.632 29.700 0.016 0.000 0.758 150 E HN 0.426 nan 8.360 nan 0.000 0.448 151 E N -0.314 119.893 120.200 0.012 0.000 2.152 151 E HA -0.124 4.227 4.350 0.001 0.000 0.192 151 E C 1.719 178.325 176.600 0.010 0.000 0.983 151 E CA 0.640 57.045 56.400 0.008 0.000 0.818 151 E CB 0.207 29.908 29.700 0.002 0.000 0.758 151 E HN 0.249 nan 8.360 nan 0.000 0.467 152 Q N 0.142 119.951 119.800 0.016 0.000 2.219 152 Q HA 0.099 4.439 4.340 0.001 0.000 0.209 152 Q C -0.467 175.548 176.000 0.025 0.000 0.854 152 Q CA 0.023 55.838 55.803 0.020 0.000 0.960 152 Q CB 0.661 29.415 28.738 0.026 0.000 1.116 152 Q HN 0.159 nan 8.270 nan 0.000 0.500 153 K N 0.577 120.991 120.400 0.023 0.000 3.419 153 K HA -0.178 4.143 4.320 0.001 0.000 0.272 153 K C 0.532 177.149 176.600 0.028 0.000 0.973 153 K CA 0.354 56.655 56.287 0.023 0.000 0.749 153 K CB -0.809 31.702 32.500 0.019 0.000 1.403 153 K HN 0.164 nan 8.250 nan 0.000 0.456 154 M N -0.112 119.509 119.600 0.035 0.000 2.506 154 M HA -0.022 4.459 4.480 0.001 0.000 0.260 154 M C 0.754 177.077 176.300 0.038 0.000 1.104 154 M CA 0.704 56.030 55.300 0.043 0.000 1.112 154 M CB -0.986 31.650 32.600 0.060 0.000 1.401 154 M HN 0.435 nan 8.290 nan 0.000 0.473 155 N N 1.524 120.244 118.700 0.033 0.000 2.710 155 N HA -0.182 4.558 4.740 0.001 0.000 0.249 155 N C -0.731 174.798 175.510 0.031 0.000 1.059 155 N CA 0.498 53.565 53.050 0.028 0.000 0.720 155 N CB -0.929 37.572 38.487 0.024 0.000 0.983 155 N HN 0.401 nan 8.380 nan 0.000 0.544 156 M N 0.045 119.668 119.600 0.039 0.000 2.233 156 M HA 0.113 4.593 4.480 0.001 0.000 0.350 156 M C 1.011 177.332 176.300 0.035 0.000 1.176 156 M CA -0.082 55.242 55.300 0.042 0.000 1.150 156 M CB 0.988 33.622 32.600 0.057 0.000 1.530 156 M HN 0.100 nan 8.290 nan 0.000 0.459 157 R N 3.479 123.997 120.500 0.031 0.000 2.204 157 R HA 0.448 4.788 4.340 0.001 0.000 0.341 157 R C -1.310 175.008 176.300 0.030 0.000 1.035 157 R CA -0.251 55.864 56.100 0.025 0.000 0.887 157 R CB 0.177 30.488 30.300 0.018 0.000 1.114 157 R HN 0.697 nan 8.270 nan 0.000 0.473 158 I N 6.710 127.300 120.570 0.033 0.000 2.312 158 I HA 0.189 4.360 4.170 0.001 0.000 0.291 158 I C 0.133 176.267 176.117 0.028 0.000 1.031 158 I CA -0.405 60.920 61.300 0.041 0.000 1.293 158 I CB 1.139 39.170 38.000 0.051 0.000 1.403 158 I HN 0.497 nan 8.210 nan 0.000 0.484 159 I N 5.473 126.056 120.570 0.021 0.000 2.325 159 I HA 0.141 4.312 4.170 0.001 0.000 0.291 159 I C 0.480 176.600 176.117 0.004 0.000 1.019 159 I CA 0.031 61.333 61.300 0.002 0.000 1.302 159 I CB 1.353 39.342 38.000 -0.019 0.000 1.401 159 I HN 0.487 nan 8.210 nan 0.000 0.485 160 S N 5.720 121.420 115.700 0.000 0.000 2.448 160 S HA 0.726 5.196 4.470 0.001 0.000 0.320 160 S C -0.221 174.366 174.600 -0.021 0.000 1.071 160 S CA -0.508 57.694 58.200 0.005 0.000 1.113 160 S CB 0.479 63.688 63.200 0.014 0.000 0.972 160 S HN 0.680 nan 8.310 nan 0.000 0.465 161 A N 4.185 126.981 122.820 -0.041 0.000 2.294 161 A HA 0.579 4.899 4.320 0.001 0.000 0.330 161 A C 1.017 178.560 177.584 -0.068 0.000 1.133 161 A CA -0.785 51.209 52.037 -0.072 0.000 0.836 161 A CB 0.786 19.709 19.000 -0.129 0.000 1.190 161 A HN 0.942 nan 8.150 nan 0.000 0.492 162 K N -0.306 120.049 120.400 -0.075 0.000 2.228 162 K HA 0.057 4.377 4.320 0.001 0.000 0.202 162 K C -0.288 176.240 176.600 -0.120 0.000 1.051 162 K CA 1.208 57.449 56.287 -0.077 0.000 0.960 162 K CB 0.087 32.550 32.500 -0.062 0.000 0.743 162 K HN 0.547 nan 8.250 nan 0.000 0.458 163 D N -1.600 118.713 120.400 -0.145 0.000 2.643 163 D HA 0.178 4.818 4.640 0.001 0.000 0.283 163 D C 0.324 176.514 176.300 -0.184 0.000 1.242 163 D CA -0.665 53.188 54.000 -0.246 0.000 0.863 163 D CB 1.017 41.703 40.800 -0.190 0.000 1.382 163 D HN -0.031 nan 8.370 nan 0.000 0.444 164 H N 0.449 119.544 119.070 0.040 0.000 2.423 164 H HA 0.044 4.600 4.556 0.001 0.000 0.297 164 H C 1.702 177.052 175.328 0.037 0.000 1.075 164 H CA 1.491 57.610 56.048 0.118 0.000 1.342 164 H CB -0.187 29.706 29.762 0.218 0.000 1.395 164 H HN 0.465 nan 8.280 nan 0.000 0.530 165 G N 0.748 109.620 108.800 0.120 0.000 2.422 165 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 165 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 165 G C 1.164 176.079 174.900 0.024 0.000 1.140 165 G CA 0.863 46.022 45.100 0.098 0.000 0.775 165 G HN 0.376 nan 8.290 nan 0.000 0.545 166 D N 0.650 121.022 120.400 -0.046 0.000 2.117 166 D HA -0.049 4.592 4.640 0.001 0.000 0.197 166 D C 2.770 178.947 176.300 -0.206 0.000 0.987 166 D CA 1.317 55.257 54.000 -0.100 0.000 0.829 166 D CB -0.032 40.713 40.800 -0.092 0.000 0.961 166 D HN 0.247 nan 8.370 nan 0.000 0.460 167 S N -0.010 115.492 115.700 -0.329 0.000 2.359 167 S HA -0.171 4.300 4.470 0.001 0.000 0.224 167 S C 1.665 175.820 174.600 -0.742 0.000 1.035 167 S CA 0.640 58.431 58.200 -0.682 0.000 1.018 167 S CB -0.447 61.971 63.200 -1.304 0.000 0.876 167 S HN 0.296 nan 8.310 nan 0.000 0.448 168 F N 2.608 122.172 119.950 -0.644 0.000 2.126 168 F HA -0.100 4.428 4.527 0.001 0.000 0.299 168 F C 2.266 177.875 175.800 -0.317 0.000 1.096 168 F CA 1.408 59.186 58.000 -0.371 0.000 1.255 168 F CB -0.230 38.675 39.000 -0.159 0.000 0.997 168 F HN 0.003 nan 8.300 nan 0.000 0.479 169 R N -0.542 119.736 120.500 -0.370 0.000 2.148 169 R HA -0.107 4.234 4.340 0.001 0.000 0.227 169 R C 2.062 178.147 176.300 -0.359 0.000 1.103 169 R CA 1.654 57.542 56.100 -0.354 0.000 0.983 169 R CB -0.760 29.473 30.300 -0.112 0.000 0.874 169 R HN 0.295 nan 8.270 nan 0.000 0.451 170 T N 1.752 116.110 114.554 -0.326 0.000 2.684 170 T HA -0.159 4.191 4.350 0.001 0.000 0.267 170 T C 1.714 176.250 174.700 -0.273 0.000 1.036 170 T CA 1.231 63.181 62.100 -0.250 0.000 1.148 170 T CB -0.223 68.512 68.868 -0.222 0.000 0.863 170 T HN 0.115 nan 8.240 nan 0.000 0.436 171 L N 1.337 122.321 121.223 -0.398 0.000 2.017 171 L HA -0.019 4.321 4.340 0.001 0.000 0.208 171 L C 2.459 179.087 176.870 -0.403 0.000 1.073 171 L CA 1.977 56.595 54.840 -0.371 0.000 0.745 171 L CB -0.669 41.118 42.059 -0.454 0.000 0.894 171 L HN 0.272 nan 8.230 nan 0.000 0.432 172 E N -0.770 118.978 120.200 -0.754 0.000 2.153 172 E HA -0.201 4.149 4.350 0.001 0.000 0.194 172 E C 1.808 178.355 176.600 -0.089 0.000 0.988 172 E CA 1.208 57.314 56.400 -0.491 0.000 0.811 172 E CB -0.100 29.167 29.700 -0.720 0.000 0.746 172 E HN 0.698 nan 8.360 nan 0.000 0.466 173 S N -1.256 114.361 115.700 -0.139 0.000 2.631 173 S HA 0.217 4.687 4.470 0.001 0.000 0.217 173 S C 1.316 175.901 174.600 -0.025 0.000 0.958 173 S CA 0.338 58.506 58.200 -0.054 0.000 0.920 173 S CB 0.534 63.693 63.200 -0.070 0.000 0.776 173 S HN 0.449 nan 8.310 nan 0.000 0.517 174 G N 1.813 110.604 108.800 -0.016 0.000 2.143 174 G HA2 -0.290 3.670 3.960 0.001 0.000 0.248 174 G HA3 -0.290 3.670 3.960 0.001 0.000 0.248 174 G C 0.771 175.664 174.900 -0.012 0.000 0.991 174 G CA 0.303 45.409 45.100 0.010 0.000 0.689 174 G HN 0.552 nan 8.290 nan 0.000 0.522 175 R N -0.153 120.323 120.500 -0.040 0.000 2.275 175 R HA 0.505 4.846 4.340 0.001 0.000 0.199 175 R C 1.155 177.434 176.300 -0.035 0.000 0.989 175 R CA 1.115 57.191 56.100 -0.040 0.000 1.016 175 R CB 0.274 30.539 30.300 -0.058 0.000 0.918 175 R HN 0.796 nan 8.270 nan 0.000 0.473 176 A N -0.708 122.091 122.820 -0.035 0.000 2.587 176 A HA 0.335 4.656 4.320 0.001 0.000 0.293 176 A C -0.056 177.537 177.584 0.015 0.000 1.087 176 A CA -0.679 51.350 52.037 -0.012 0.000 0.692 176 A CB 1.694 20.680 19.000 -0.023 0.000 1.291 176 A HN -0.069 nan 8.150 nan 0.000 0.407 177 V N -0.167 119.767 119.914 0.034 0.000 3.354 177 V HA 0.522 4.643 4.120 0.001 0.000 0.258 177 V C 0.699 176.839 176.094 0.077 0.000 1.159 177 V CA 1.845 64.179 62.300 0.056 0.000 1.125 177 V CB 0.023 31.869 31.823 0.040 0.000 0.774 177 V HN 1.677 nan 8.190 nan 0.000 0.464 178 A N -0.607 122.256 122.820 0.071 0.000 2.612 178 A HA 0.661 4.982 4.320 0.001 0.000 0.293 178 A C -1.839 175.841 177.584 0.160 0.000 1.075 178 A CA -0.427 51.666 52.037 0.093 0.000 0.680 178 A CB 1.524 20.534 19.000 0.017 0.000 1.279 178 A HN 0.138 nan 8.150 nan 0.000 0.411 179 F N 2.173 122.123 119.950 -0.000 0.000 2.427 179 F HA 0.650 5.177 4.527 0.001 0.000 0.348 179 F C -0.386 175.439 175.800 0.042 0.000 1.125 179 F CA -1.567 56.445 58.000 0.020 0.000 0.989 179 F CB 1.539 40.553 39.000 0.024 0.000 1.165 179 F HN 0.641 nan 8.300 nan 0.000 0.442 180 M N 8.434 128.160 119.600 0.212 0.000 2.144 180 M HA 0.548 5.029 4.480 0.001 0.000 0.356 180 M C -1.546 174.684 176.300 -0.117 0.000 1.217 180 M CA -0.141 55.185 55.300 0.044 0.000 1.087 180 M CB 0.790 33.514 32.600 0.207 0.000 1.609 180 M HN 0.827 nan 8.290 nan 0.000 0.467 181 M N 3.421 122.861 119.600 -0.266 0.000 2.895 181 M HA 0.351 4.831 4.480 0.001 0.000 0.271 181 M C -1.788 174.433 176.300 -0.131 0.000 1.174 181 M CA -0.545 54.605 55.300 -0.250 0.000 0.816 181 M CB 1.629 33.872 32.600 -0.595 0.000 1.647 181 M HN 0.599 nan 8.290 nan 0.000 0.506 182 D N 2.216 122.581 120.400 -0.058 0.000 2.658 182 D HA -0.005 4.636 4.640 0.001 0.000 0.230 182 D C 0.576 176.898 176.300 0.036 0.000 1.118 182 D CA 0.901 54.918 54.000 0.028 0.000 0.848 182 D CB 0.461 41.320 40.800 0.099 0.000 1.160 182 D HN 0.611 nan 8.370 nan 0.000 0.497 183 D N 2.265 122.731 120.400 0.109 0.000 2.116 183 D HA -0.254 4.387 4.640 0.001 0.000 0.193 183 D C 1.660 178.144 176.300 0.307 0.000 0.998 183 D CA 1.772 55.878 54.000 0.177 0.000 0.836 183 D CB -0.603 40.306 40.800 0.182 0.000 0.951 183 D HN 0.374 nan 8.370 nan 0.000 0.449 184 A N 0.611 123.684 122.820 0.423 0.000 1.940 184 A HA -0.071 4.249 4.320 0.001 0.000 0.219 184 A C 2.597 180.294 177.584 0.187 0.000 1.176 184 A CA 1.414 53.711 52.037 0.434 0.000 0.631 184 A CB -0.916 18.490 19.000 0.676 0.000 0.814 184 A HN 0.322 nan 8.150 nan 0.000 0.446 185 L N -0.714 120.609 121.223 0.166 0.000 2.093 185 L HA -0.144 4.196 4.340 0.001 0.000 0.208 185 L C 2.523 179.348 176.870 -0.075 0.000 1.085 185 L CA 0.781 55.628 54.840 0.012 0.000 0.755 185 L CB -0.540 41.417 42.059 -0.171 0.000 0.904 185 L HN 0.379 nan 8.230 nan 0.000 0.435 186 L N -0.208 120.958 121.223 -0.095 0.000 2.012 186 L HA -0.225 4.116 4.340 0.001 0.000 0.210 186 L C 2.933 179.779 176.870 -0.040 0.000 1.073 186 L CA 1.339 56.118 54.840 -0.100 0.000 0.748 186 L CB -0.836 41.160 42.059 -0.104 0.000 0.891 186 L HN 0.248 nan 8.230 nan 0.000 0.431 187 A N 0.390 123.215 122.820 0.008 0.000 1.908 187 A HA -0.153 4.167 4.320 0.001 0.000 0.218 187 A C 2.410 179.885 177.584 -0.181 0.000 1.181 187 A CA 1.851 53.867 52.037 -0.036 0.000 0.627 187 A CB -1.305 17.686 19.000 -0.015 0.000 0.818 187 A HN 0.467 nan 8.150 nan 0.000 0.445 188 G N -0.542 108.117 108.800 -0.235 0.000 2.418 188 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 188 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 188 G C 1.384 176.102 174.900 -0.305 0.000 1.158 188 G CA 0.982 45.890 45.100 -0.320 0.000 0.771 188 G HN 0.483 nan 8.290 nan 0.000 0.545 189 E N 0.264 120.311 120.200 -0.255 0.000 2.110 189 E HA -0.114 4.236 4.350 0.001 0.000 0.193 189 E C 2.413 178.604 176.600 -0.681 0.000 0.988 189 E CA 0.618 56.775 56.400 -0.405 0.000 0.804 189 E CB -0.293 29.255 29.700 -0.255 0.000 0.745 189 E HN 0.510 nan 8.360 nan 0.000 0.458 190 R N 0.782 120.998 120.500 -0.473 0.000 2.120 190 R HA -0.056 4.284 4.340 0.001 0.000 0.234 190 R C 1.910 178.082 176.300 -0.213 0.000 1.123 190 R CA 1.240 57.141 56.100 -0.332 0.000 0.975 190 R CB -0.129 30.143 30.300 -0.045 0.000 0.866 190 R HN 0.084 nan 8.270 nan 0.000 0.446 191 A N 0.361 123.055 122.820 -0.211 0.000 2.239 191 A HA -0.029 4.292 4.320 0.001 0.000 0.209 191 A C 1.231 178.726 177.584 -0.149 0.000 1.171 191 A CA 0.768 52.711 52.037 -0.158 0.000 0.768 191 A CB -0.000 18.883 19.000 -0.195 0.000 0.790 191 A HN 0.349 nan 8.150 nan 0.000 0.478 192 K N -0.661 119.617 120.400 -0.204 0.000 2.402 192 K HA 0.367 4.688 4.320 0.001 0.000 0.203 192 K C 0.630 177.169 176.600 -0.102 0.000 1.077 192 K CA 0.319 56.523 56.287 -0.138 0.000 1.051 192 K CB 0.619 33.034 32.500 -0.140 0.000 0.907 192 K HN 0.348 nan 8.250 nan 0.000 0.554 193 A N 1.529 124.262 122.820 -0.144 0.000 2.406 193 A HA 0.069 4.390 4.320 0.001 0.000 0.243 193 A C 0.861 178.533 177.584 0.148 0.000 1.082 193 A CA -0.045 52.007 52.037 0.025 0.000 0.786 193 A CB 0.453 19.523 19.000 0.117 0.000 1.029 193 A HN 0.066 nan 8.150 nan 0.000 0.495 194 K N 0.054 120.593 120.400 0.231 0.000 2.020 194 K HA -0.130 4.190 4.320 0.001 0.000 0.212 194 K C 0.087 176.794 176.600 0.179 0.000 1.050 194 K CA 1.921 58.322 56.287 0.190 0.000 0.929 194 K CB -0.092 32.531 32.500 0.205 0.000 0.714 194 K HN 0.629 nan 8.250 nan 0.000 0.443 195 K N -0.092 120.470 120.400 0.270 0.000 2.646 195 K HA 0.166 4.487 4.320 0.001 0.000 0.210 195 K C -2.361 174.397 176.600 0.263 0.000 1.020 195 K CA -1.433 54.969 56.287 0.191 0.000 1.040 195 K CB 1.882 34.446 32.500 0.107 0.000 1.253 195 K HN -0.081 nan 8.250 nan 0.000 0.532 196 P HA -0.245 nan 4.420 nan 0.000 0.216 196 P C 0.895 178.310 177.300 0.193 0.000 1.150 196 P CA 1.309 64.564 63.100 0.257 0.000 0.837 196 P CB 0.246 32.022 31.700 0.127 0.000 0.786 197 D N -0.225 120.215 120.400 0.066 0.000 2.384 197 D HA -0.148 4.493 4.640 0.001 0.000 0.222 197 D C 1.213 177.433 176.300 -0.135 0.000 0.976 197 D CA 0.637 54.634 54.000 -0.005 0.000 0.915 197 D CB -0.959 39.830 40.800 -0.018 0.000 0.896 197 D HN 0.177 nan 8.370 nan 0.000 0.523 198 N N -1.265 117.251 118.700 -0.307 0.000 2.467 198 N HA 0.021 4.762 4.740 0.001 0.000 0.184 198 N C -0.621 174.276 175.510 -1.020 0.000 1.106 198 N CA 0.073 52.667 53.050 -0.759 0.000 0.892 198 N CB 0.329 38.176 38.487 -1.067 0.000 0.969 198 N HN 0.149 nan 8.380 nan 0.000 0.454 199 W N 0.568 121.932 121.300 0.107 0.000 2.600 199 W HA 0.417 5.077 4.660 0.001 0.000 0.325 199 W C -0.995 175.581 176.519 0.095 0.000 1.034 199 W CA -0.986 56.437 57.345 0.130 0.000 1.226 199 W CB 1.109 30.703 29.460 0.223 0.000 1.379 199 W HN -0.227 nan 8.180 nan 0.000 0.466 200 D N 2.803 123.368 120.400 0.275 0.000 2.362 200 D HA 0.457 5.097 4.640 0.001 0.000 0.247 200 D C -0.435 175.966 176.300 0.167 0.000 1.050 200 D CA -0.551 53.550 54.000 0.168 0.000 0.839 200 D CB 2.231 43.086 40.800 0.093 0.000 1.283 200 D HN 0.203 nan 8.370 nan 0.000 0.477 201 I N 1.932 122.580 120.570 0.131 0.000 2.342 201 I HA 0.296 4.466 4.170 0.001 0.000 0.291 201 I C 0.384 176.539 176.117 0.062 0.000 1.010 201 I CA -0.676 60.683 61.300 0.097 0.000 1.308 201 I CB 1.029 39.095 38.000 0.110 0.000 1.400 201 I HN 0.092 nan 8.210 nan 0.000 0.488 202 V N 2.712 122.646 119.914 0.033 0.000 3.160 202 V HA 1.075 5.196 4.120 0.001 0.000 0.310 202 V C -0.088 176.008 176.094 0.004 0.000 1.181 202 V CA -0.401 61.907 62.300 0.013 0.000 1.047 202 V CB 1.386 33.206 31.823 -0.005 0.000 1.068 202 V HN 1.093 nan 8.190 nan 0.000 0.441 203 G N 0.918 109.741 108.800 0.037 0.000 2.675 203 G HA2 -0.047 3.913 3.960 0.001 0.000 0.686 203 G HA3 -0.047 3.913 3.960 0.001 0.000 0.686 203 G C -0.808 174.222 174.900 0.216 0.000 1.215 203 G CA -0.441 44.740 45.100 0.136 0.000 0.777 203 G HN 1.063 nan 8.290 nan 0.000 0.638 204 K N 1.535 122.089 120.400 0.257 0.000 2.326 204 K HA 0.346 4.666 4.320 0.001 0.000 0.275 204 K C -2.228 174.450 176.600 0.131 0.000 1.018 204 K CA -1.178 55.193 56.287 0.140 0.000 0.962 204 K CB 0.882 33.428 32.500 0.076 0.000 0.953 204 K HN 0.242 nan 8.250 nan 0.000 0.475 205 P HA 0.012 nan 4.420 nan 0.000 0.268 205 P C 0.070 177.310 177.300 -0.101 0.000 1.205 205 P CA -0.054 63.053 63.100 0.011 0.000 0.771 205 P CB 0.626 32.323 31.700 -0.005 0.000 0.858 206 Q N 0.424 120.116 119.800 -0.181 0.000 2.408 206 Q HA 0.103 4.443 4.340 0.001 0.000 0.205 206 Q C 0.441 176.356 176.000 -0.141 0.000 0.919 206 Q CA 0.716 56.361 55.803 -0.264 0.000 0.932 206 Q CB 0.119 28.603 28.738 -0.423 0.000 1.058 206 Q HN 0.640 nan 8.270 nan 0.000 0.517 207 S N -1.146 114.501 115.700 -0.087 0.000 2.587 207 S HA 0.451 4.922 4.470 0.001 0.000 0.269 207 S C -1.303 173.268 174.600 -0.048 0.000 1.154 207 S CA -0.999 57.164 58.200 -0.061 0.000 0.824 207 S CB 2.258 65.431 63.200 -0.045 0.000 1.118 207 S HN 0.048 nan 8.310 nan 0.000 0.462 208 Q N 0.270 120.039 119.800 -0.052 0.000 2.330 208 Q HA 0.556 4.896 4.340 0.001 0.000 0.269 208 Q C -1.523 174.443 176.000 -0.057 0.000 1.022 208 Q CA -0.319 55.448 55.803 -0.060 0.000 0.796 208 Q CB 1.483 30.177 28.738 -0.074 0.000 1.271 208 Q HN 0.774 nan 8.270 nan 0.000 0.450 209 E N 1.581 121.747 120.200 -0.057 0.000 2.293 209 E HA 0.630 4.981 4.350 0.001 0.000 0.270 209 E C -1.527 175.040 176.600 -0.055 0.000 0.879 209 E CA -0.939 55.439 56.400 -0.036 0.000 0.756 209 E CB 2.123 31.835 29.700 0.020 0.000 1.208 209 E HN 0.649 nan 8.360 nan 0.000 0.428 210 A N 2.646 125.447 122.820 -0.032 0.000 2.274 210 A HA 0.458 4.778 4.320 0.001 0.000 0.309 210 A C -1.122 176.544 177.584 0.137 0.000 1.226 210 A CA -0.509 51.522 52.037 -0.010 0.000 0.853 210 A CB 0.235 19.213 19.000 -0.037 0.000 1.146 210 A HN 0.427 nan 8.150 nan 0.000 0.518 211 Y N 1.235 121.547 120.300 0.021 0.000 2.335 211 Y HA 0.500 5.050 4.550 0.001 0.000 0.331 211 Y C 1.017 176.962 175.900 0.076 0.000 1.094 211 Y CA -0.625 57.501 58.100 0.042 0.000 1.253 211 Y CB 1.135 39.648 38.460 0.088 0.000 1.203 211 Y HN 0.764 nan 8.280 nan 0.000 0.508 212 G N 1.316 110.270 108.800 0.256 0.000 2.533 212 G HA2 0.447 4.408 3.960 0.001 0.000 0.304 212 G HA3 0.447 4.408 3.960 0.001 0.000 0.304 212 G C -1.225 173.870 174.900 0.325 0.000 1.263 212 G CA -0.698 44.577 45.100 0.291 0.000 0.964 212 G HN 0.765 nan 8.290 nan 0.000 0.479 213 c N 0.892 119.637 118.600 0.242 0.000 2.657 213 c HA 0.416 4.986 4.570 0.001 0.000 0.420 213 c C 0.771 175.011 174.090 0.250 0.000 1.323 213 c CA -0.100 56.381 56.329 0.253 0.000 1.894 213 c CB -0.324 42.330 42.510 0.240 0.000 2.681 213 c HN 0.705 nan 8.230 nan 0.000 0.613 214 M N 4.546 124.268 119.600 0.204 0.000 2.336 214 M HA 0.772 5.253 4.480 0.001 0.000 0.342 214 M C -0.706 175.654 176.300 0.099 0.000 1.128 214 M CA -0.397 54.878 55.300 -0.041 0.000 1.016 214 M CB 0.864 33.440 32.600 -0.040 0.000 1.665 214 M HN 0.825 nan 8.290 nan 0.000 0.445 215 L N 1.005 122.197 121.223 -0.052 0.000 2.502 215 L HA 0.708 5.049 4.340 0.001 0.000 0.253 215 L C -1.070 175.746 176.870 -0.090 0.000 1.070 215 L CA -1.324 53.547 54.840 0.050 0.000 0.871 215 L CB 1.748 43.944 42.059 0.229 0.000 1.487 215 L HN 0.617 nan 8.230 nan 0.000 0.408 216 R N 1.125 121.576 120.500 -0.081 0.000 2.594 216 R HA 0.250 4.590 4.340 0.001 0.000 0.272 216 R C -0.407 175.853 176.300 -0.066 0.000 1.074 216 R CA -0.481 55.554 56.100 -0.108 0.000 1.105 216 R CB 0.660 30.887 30.300 -0.121 0.000 1.008 216 R HN 0.704 nan 8.270 nan 0.000 0.472 217 K N 1.567 121.926 120.400 -0.068 0.000 2.219 217 K HA -0.029 4.291 4.320 0.001 0.000 0.258 217 K C -0.575 176.014 176.600 -0.019 0.000 1.008 217 K CA -0.408 55.858 56.287 -0.036 0.000 0.928 217 K CB 0.582 33.065 32.500 -0.028 0.000 0.983 217 K HN 0.545 nan 8.250 nan 0.000 0.484 218 D N 0.258 120.657 120.400 -0.002 0.000 2.907 218 D HA -0.141 4.500 4.640 0.001 0.000 0.226 218 D C -0.955 175.349 176.300 0.008 0.000 1.141 218 D CA 1.293 55.295 54.000 0.003 0.000 0.779 218 D CB -0.976 39.821 40.800 -0.004 0.000 1.095 218 D HN 0.757 nan 8.370 nan 0.000 0.430 219 D N -0.381 120.032 120.400 0.022 0.000 2.513 219 D HA 0.167 4.807 4.640 0.001 0.000 0.295 219 D C -1.360 174.982 176.300 0.070 0.000 1.202 219 D CA -1.559 52.468 54.000 0.046 0.000 0.849 219 D CB 1.068 41.898 40.800 0.051 0.000 1.116 219 D HN -0.023 nan 8.370 nan 0.000 0.502 220 P HA -0.174 nan 4.420 nan 0.000 0.218 220 P C 1.415 178.744 177.300 0.047 0.000 1.149 220 P CA 0.807 63.932 63.100 0.042 0.000 0.817 220 P CB 0.573 32.290 31.700 0.029 0.000 0.785 221 Q N -1.229 118.610 119.800 0.064 0.000 2.079 221 Q HA -0.157 4.183 4.340 0.001 0.000 0.200 221 Q C 2.065 178.115 176.000 0.085 0.000 0.974 221 Q CA 1.100 56.942 55.803 0.065 0.000 0.840 221 Q CB -0.480 28.301 28.738 0.072 0.000 0.898 221 Q HN 0.066 nan 8.270 nan 0.000 0.430 222 F N 1.352 121.290 119.950 -0.021 0.000 2.186 222 F HA -0.084 4.444 4.527 0.001 0.000 0.299 222 F C 2.268 178.042 175.800 -0.044 0.000 1.090 222 F CA 1.606 59.585 58.000 -0.035 0.000 1.307 222 F CB -0.082 38.900 39.000 -0.030 0.000 1.019 222 F HN -0.017 nan 8.300 nan 0.000 0.489 223 K N 0.619 121.032 120.400 0.022 0.000 2.057 223 K HA -0.261 4.060 4.320 0.001 0.000 0.207 223 K C 2.326 178.870 176.600 -0.094 0.000 1.049 223 K CA 1.742 58.002 56.287 -0.044 0.000 0.931 223 K CB -0.267 32.244 32.500 0.019 0.000 0.714 223 K HN 0.235 nan 8.250 nan 0.000 0.440 224 K N 0.925 121.287 120.400 -0.064 0.000 2.057 224 K HA -0.152 4.169 4.320 0.001 0.000 0.207 224 K C 2.243 178.777 176.600 -0.112 0.000 1.049 224 K CA 1.279 57.529 56.287 -0.062 0.000 0.931 224 K CB -0.186 32.297 32.500 -0.028 0.000 0.714 224 K HN 0.270 nan 8.250 nan 0.000 0.440 225 L N 0.798 121.914 121.223 -0.179 0.000 2.012 225 L HA -0.225 4.115 4.340 0.001 0.000 0.210 225 L C 2.384 179.085 176.870 -0.281 0.000 1.073 225 L CA 1.587 56.284 54.840 -0.238 0.000 0.748 225 L CB -0.156 41.710 42.059 -0.322 0.000 0.891 225 L HN 0.313 nan 8.230 nan 0.000 0.431 226 M N -0.601 118.760 119.600 -0.398 0.000 2.099 226 M HA -0.209 4.271 4.480 0.001 0.000 0.262 226 M C 1.833 178.049 176.300 -0.141 0.000 1.067 226 M CA 1.824 56.925 55.300 -0.332 0.000 1.124 226 M CB -0.560 31.814 32.600 -0.377 0.000 1.353 226 M HN 0.225 nan 8.290 nan 0.000 0.410 227 D N 0.611 120.952 120.400 -0.100 0.000 2.117 227 D HA -0.151 4.489 4.640 0.001 0.000 0.197 227 D C 1.593 177.882 176.300 -0.019 0.000 0.987 227 D CA 1.250 55.230 54.000 -0.033 0.000 0.829 227 D CB -0.496 40.293 40.800 -0.018 0.000 0.961 227 D HN 0.281 nan 8.370 nan 0.000 0.460 228 D N -0.248 120.128 120.400 -0.041 0.000 2.144 228 D HA -0.090 4.550 4.640 0.001 0.000 0.199 228 D C 1.961 178.252 176.300 -0.014 0.000 0.984 228 D CA 1.049 55.033 54.000 -0.026 0.000 0.834 228 D CB -0.412 40.366 40.800 -0.037 0.000 0.955 228 D HN 0.173 nan 8.370 nan 0.000 0.465 229 T N 0.842 115.382 114.554 -0.024 0.000 2.737 229 T HA -0.053 4.297 4.350 0.001 0.000 0.265 229 T C 2.242 176.983 174.700 0.069 0.000 1.038 229 T CA 0.540 62.646 62.100 0.011 0.000 1.144 229 T CB -0.201 68.663 68.868 -0.007 0.000 0.866 229 T HN 0.145 nan 8.240 nan 0.000 0.434 230 I N 1.462 122.094 120.570 0.104 0.000 2.208 230 I HA -0.203 3.968 4.170 0.001 0.000 0.245 230 I C 2.889 179.078 176.117 0.120 0.000 1.097 230 I CA 1.181 62.600 61.300 0.197 0.000 1.363 230 I CB -0.445 37.631 38.000 0.127 0.000 1.051 230 I HN 0.197 nan 8.210 nan 0.000 0.413 231 A N 0.228 123.084 122.820 0.061 0.000 1.930 231 A HA -0.283 4.038 4.320 0.001 0.000 0.217 231 A C 2.295 179.881 177.584 0.003 0.000 1.175 231 A CA 1.923 53.983 52.037 0.039 0.000 0.627 231 A CB -0.693 18.323 19.000 0.026 0.000 0.815 231 A HN 0.545 nan 8.150 nan 0.000 0.443 232 Q N -0.147 119.647 119.800 -0.010 0.000 2.050 232 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 232 Q C 1.781 177.723 176.000 -0.097 0.000 0.980 232 Q CA 2.253 58.033 55.803 -0.039 0.000 0.840 232 Q CB -0.388 28.334 28.738 -0.027 0.000 0.898 232 Q HN 0.298 nan 8.270 nan 0.000 0.424 233 V N 1.046 120.881 119.914 -0.132 0.000 2.332 233 V HA -0.292 3.828 4.120 0.001 0.000 0.248 233 V C 2.375 178.233 176.094 -0.393 0.000 1.055 233 V CA 2.274 64.371 62.300 -0.339 0.000 1.038 233 V CB -0.651 30.862 31.823 -0.518 0.000 0.651 233 V HN 0.477 nan 8.190 nan 0.000 0.450 234 Q N -0.030 119.634 119.800 -0.226 0.000 2.049 234 Q HA -0.150 4.190 4.340 0.001 0.000 0.198 234 Q C 2.420 178.316 176.000 -0.173 0.000 0.971 234 Q CA 2.036 57.677 55.803 -0.270 0.000 0.833 234 Q CB -0.359 28.394 28.738 0.026 0.000 0.896 234 Q HN 0.835 nan 8.270 nan 0.000 0.434 235 T N -1.621 112.890 114.554 -0.072 0.000 2.995 235 T HA -0.060 4.291 4.350 0.001 0.000 0.269 235 T C 1.956 176.617 174.700 -0.064 0.000 1.091 235 T CA 1.078 63.158 62.100 -0.034 0.000 1.128 235 T CB -0.175 68.689 68.868 -0.008 0.000 0.891 235 T HN 0.236 nan 8.240 nan 0.000 0.492 236 S N 0.579 116.215 115.700 -0.107 0.000 2.522 236 S HA 0.380 4.850 4.470 0.001 0.000 0.227 236 S C 2.027 176.556 174.600 -0.118 0.000 0.986 236 S CA 0.547 58.686 58.200 -0.101 0.000 0.929 236 S CB -0.727 62.407 63.200 -0.111 0.000 0.769 236 S HN 1.221 nan 8.310 nan 0.000 0.529 237 G N 0.928 109.629 108.800 -0.165 0.000 2.194 237 G HA2 -0.241 3.720 3.960 0.001 0.000 0.236 237 G HA3 -0.241 3.720 3.960 0.001 0.000 0.236 237 G C 0.762 175.515 174.900 -0.245 0.000 0.987 237 G CA 0.341 45.346 45.100 -0.158 0.000 0.635 237 G HN 0.433 nan 8.290 nan 0.000 0.520 238 E N 0.556 120.541 120.200 -0.359 0.000 2.106 238 E HA 0.056 4.407 4.350 0.001 0.000 0.192 238 E C 2.859 178.934 176.600 -0.876 0.000 0.984 238 E CA 1.446 57.527 56.400 -0.532 0.000 0.806 238 E CB -0.639 28.728 29.700 -0.556 0.000 0.750 238 E HN 0.866 nan 8.360 nan 0.000 0.458 239 A N 1.363 123.620 122.820 -0.938 0.000 1.940 239 A HA -0.248 4.073 4.320 0.001 0.000 0.219 239 A C 2.142 179.568 177.584 -0.265 0.000 1.176 239 A CA 1.875 53.401 52.037 -0.851 0.000 0.631 239 A CB -0.518 17.873 19.000 -1.014 0.000 0.814 239 A HN 0.309 nan 8.150 nan 0.000 0.446 240 E N -0.091 119.925 120.200 -0.307 0.000 2.106 240 E HA -0.196 4.155 4.350 0.001 0.000 0.192 240 E C 1.899 178.670 176.600 0.285 0.000 0.984 240 E CA 1.318 57.820 56.400 0.170 0.000 0.806 240 E CB -0.084 29.706 29.700 0.149 0.000 0.750 240 E HN 0.644 nan 8.360 nan 0.000 0.458 241 K N -0.245 120.235 120.400 0.133 0.000 2.097 241 K HA -0.156 4.164 4.320 0.001 0.000 0.206 241 K C 1.860 178.715 176.600 0.426 0.000 1.049 241 K CA 1.416 57.836 56.287 0.221 0.000 0.933 241 K CB -0.178 32.405 32.500 0.139 0.000 0.717 241 K HN 0.265 nan 8.250 nan 0.000 0.442 242 W N 0.517 121.979 121.300 0.269 0.000 2.358 242 W HA -0.123 4.537 4.660 0.001 0.000 0.303 242 W C 2.032 178.972 176.519 0.702 0.000 1.208 242 W CA 0.132 57.743 57.345 0.444 0.000 1.274 242 W CB -1.270 28.431 29.460 0.402 0.000 1.138 242 W HN 0.005 nan 8.180 nan 0.000 0.515 243 F N 2.099 122.544 119.950 0.826 0.000 2.069 243 F HA -0.275 4.253 4.527 0.001 0.000 0.298 243 F C 1.974 178.104 175.800 0.550 0.000 1.113 243 F CA 2.382 60.781 58.000 0.664 0.000 1.214 243 F CB -0.503 38.766 39.000 0.448 0.000 0.978 243 F HN -0.276 nan 8.300 nan 0.000 0.474 244 D N 0.388 121.048 120.400 0.433 0.000 2.117 244 D HA -0.209 4.431 4.640 0.001 0.000 0.197 244 D C 2.196 178.529 176.300 0.055 0.000 0.987 244 D CA 1.376 55.505 54.000 0.215 0.000 0.829 244 D CB -0.464 40.482 40.800 0.244 0.000 0.961 244 D HN 0.361 nan 8.370 nan 0.000 0.460 245 K N -0.372 120.061 120.400 0.054 0.000 2.009 245 K HA -0.168 4.152 4.320 0.001 0.000 0.210 245 K C 1.944 178.324 176.600 -0.367 0.000 1.049 245 K CA 1.327 57.483 56.287 -0.219 0.000 0.929 245 K CB -0.214 32.074 32.500 -0.353 0.000 0.714 245 K HN 0.195 nan 8.250 nan 0.000 0.440 246 W N -1.122 120.144 121.300 -0.057 0.000 2.737 246 W HA 0.115 4.776 4.660 0.001 0.000 0.262 246 W C 1.199 177.328 176.519 -0.650 0.000 1.282 246 W CA -0.197 56.956 57.345 -0.319 0.000 1.386 246 W CB 0.278 29.552 29.460 -0.310 0.000 1.099 246 W HN 0.027 nan 8.180 nan 0.000 0.621 247 F N -1.013 118.746 119.950 -0.319 0.000 2.746 247 F HA 0.209 4.737 4.527 0.001 0.000 0.313 247 F C 1.461 177.103 175.800 -0.264 0.000 1.095 247 F CA 0.351 58.074 58.000 -0.462 0.000 1.224 247 F CB 0.200 38.600 39.000 -1.000 0.000 1.060 247 F HN -0.333 nan 8.300 nan 0.000 0.584 248 K N -0.562 119.808 120.400 -0.050 0.000 2.477 248 K HA 0.234 4.554 4.320 0.001 0.000 0.208 248 K C -0.141 176.453 176.600 -0.011 0.000 1.117 248 K CA 0.039 56.341 56.287 0.024 0.000 1.039 248 K CB 0.635 33.190 32.500 0.091 0.000 0.937 248 K HN 0.017 nan 8.250 nan 0.000 0.570 249 N N 1.194 119.852 118.700 -0.070 0.000 2.405 249 N HA 0.349 5.089 4.740 0.001 0.000 0.285 249 N C -3.001 172.443 175.510 -0.111 0.000 1.262 249 N CA -1.771 51.227 53.050 -0.086 0.000 0.773 249 N CB 2.088 40.504 38.487 -0.118 0.000 1.490 249 N HN -0.285 nan 8.380 nan 0.000 0.486 250 P HA 0.142 nan 4.420 nan 0.000 0.265 250 P C -0.683 176.546 177.300 -0.118 0.000 1.193 250 P CA 0.282 63.331 63.100 -0.084 0.000 0.765 250 P CB 0.378 32.041 31.700 -0.062 0.000 0.823 251 I N 0.543 121.067 120.570 -0.078 0.000 2.892 251 I HA 0.705 4.875 4.170 0.001 0.000 0.306 251 I C -2.655 173.495 176.117 0.056 0.000 1.078 251 I CA -3.472 57.812 61.300 -0.026 0.000 1.032 251 I CB 2.378 40.413 38.000 0.059 0.000 1.229 251 I HN 0.086 nan 8.210 nan 0.000 0.435 252 P HA 0.200 nan 4.420 nan 0.000 0.271 252 P C -2.338 175.113 177.300 0.251 0.000 1.233 252 P CA -1.165 62.028 63.100 0.156 0.000 0.789 252 P CB -0.036 31.747 31.700 0.137 0.000 0.951 253 P HA 0.164 nan 4.420 nan 0.000 0.267 253 P C 0.522 177.856 177.300 0.056 0.000 1.289 253 P CA 0.785 63.952 63.100 0.111 0.000 0.866 253 P CB 0.505 32.276 31.700 0.118 0.000 1.309 254 K N -0.455 119.968 120.400 0.038 0.000 2.374 254 K HA 0.132 4.452 4.320 0.001 0.000 0.202 254 K C 0.084 176.688 176.600 0.007 0.000 1.040 254 K CA -0.213 56.085 56.287 0.019 0.000 1.085 254 K CB -0.058 32.449 32.500 0.012 0.000 0.873 254 K HN -0.164 nan 8.250 nan 0.000 0.539 255 N N 1.240 119.942 118.700 0.003 0.000 2.776 255 N HA -0.157 4.584 4.740 0.001 0.000 0.250 255 N C -0.894 174.604 175.510 -0.020 0.000 1.112 255 N CA 0.459 53.502 53.050 -0.013 0.000 0.733 255 N CB -1.362 37.118 38.487 -0.011 0.000 1.097 255 N HN 0.166 nan 8.380 nan 0.000 0.558 256 L N -0.566 120.643 121.223 -0.023 0.000 2.416 256 L HA 0.456 4.797 4.340 0.001 0.000 0.262 256 L C 0.812 177.652 176.870 -0.051 0.000 1.093 256 L CA -0.837 53.986 54.840 -0.029 0.000 0.801 256 L CB 0.869 42.910 42.059 -0.029 0.000 1.191 256 L HN 0.149 nan 8.230 nan 0.000 0.459 257 N N 0.898 119.573 118.700 -0.041 0.000 2.362 257 N HA 0.265 5.006 4.740 0.001 0.000 0.298 257 N C 0.421 175.901 175.510 -0.051 0.000 1.048 257 N CA -0.493 52.528 53.050 -0.048 0.000 0.858 257 N CB 1.802 40.281 38.487 -0.013 0.000 1.218 257 N HN 0.565 nan 8.380 nan 0.000 0.488 258 M N 1.260 120.797 119.600 -0.105 0.000 2.229 258 M HA -0.043 4.437 4.480 0.001 0.000 0.264 258 M C 0.015 176.402 176.300 0.145 0.000 1.063 258 M CA 0.786 56.015 55.300 -0.118 0.000 1.114 258 M CB -0.807 31.572 32.600 -0.370 0.000 1.387 258 M HN 0.520 nan 8.290 nan 0.000 0.420 259 N N 0.289 119.085 118.700 0.160 0.000 2.727 259 N HA -0.184 4.557 4.740 0.001 0.000 0.249 259 N C -0.659 175.104 175.510 0.423 0.000 1.048 259 N CA 0.681 53.872 53.050 0.235 0.000 0.714 259 N CB -1.819 36.770 38.487 0.171 0.000 0.959 259 N HN 0.328 nan 8.380 nan 0.000 0.544 260 F N 0.650 120.703 119.950 0.172 0.000 2.380 260 F HA 0.299 4.827 4.527 0.001 0.000 0.321 260 F C 1.199 177.187 175.800 0.313 0.000 1.103 260 F CA -0.663 57.488 58.000 0.252 0.000 1.067 260 F CB 1.078 40.304 39.000 0.377 0.000 1.265 260 F HN -0.137 nan 8.300 nan 0.000 0.517 261 E N 1.162 121.590 120.200 0.379 0.000 2.256 261 E HA 0.297 4.647 4.350 0.001 0.000 0.267 261 E C -1.465 175.212 176.600 0.129 0.000 0.892 261 E CA -1.210 55.362 56.400 0.285 0.000 0.775 261 E CB 2.572 32.321 29.700 0.082 0.000 1.207 261 E HN 0.251 nan 8.360 nan 0.000 0.420 262 L N 2.738 123.851 121.223 -0.184 0.000 2.462 262 L HA 0.085 4.426 4.340 0.001 0.000 0.272 262 L C 0.018 176.618 176.870 -0.450 0.000 1.166 262 L CA 0.379 54.762 54.840 -0.761 0.000 0.880 262 L CB 0.442 42.020 42.059 -0.801 0.000 1.142 262 L HN 0.595 nan 8.230 nan 0.000 0.473 263 S N 2.448 117.841 115.700 -0.512 0.000 2.585 263 S HA 0.123 4.594 4.470 0.001 0.000 0.273 263 S C 0.798 175.182 174.600 -0.361 0.000 1.339 263 S CA -0.426 57.541 58.200 -0.388 0.000 1.028 263 S CB 0.614 63.561 63.200 -0.422 0.000 0.906 263 S HN 0.692 nan 8.310 nan 0.000 0.528 264 D N 1.611 121.854 120.400 -0.262 0.000 2.149 264 D HA -0.108 4.532 4.640 0.001 0.000 0.198 264 D C 1.672 177.821 176.300 -0.251 0.000 0.990 264 D CA 1.570 55.438 54.000 -0.221 0.000 0.839 264 D CB -0.286 40.417 40.800 -0.160 0.000 0.948 264 D HN 0.738 nan 8.370 nan 0.000 0.460 265 E N 0.157 120.190 120.200 -0.279 0.000 2.077 265 E HA -0.060 4.290 4.350 0.001 0.000 0.193 265 E C 2.173 178.558 176.600 -0.358 0.000 0.989 265 E CA 0.782 57.018 56.400 -0.274 0.000 0.800 265 E CB -0.158 29.384 29.700 -0.264 0.000 0.746 265 E HN 0.292 nan 8.360 nan 0.000 0.452 266 M N 0.018 119.308 119.600 -0.516 0.000 2.349 266 M HA -0.056 4.425 4.480 0.001 0.000 0.266 266 M C 1.796 177.589 176.300 -0.845 0.000 1.076 266 M CA 0.943 55.785 55.300 -0.764 0.000 1.126 266 M CB 0.001 31.993 32.600 -1.014 0.000 1.392 266 M HN -0.048 nan 8.290 nan 0.000 0.440 267 K N 0.624 120.692 120.400 -0.553 0.000 2.044 267 K HA -0.158 4.163 4.320 0.001 0.000 0.210 267 K C 2.053 178.530 176.600 -0.206 0.000 1.049 267 K CA 1.752 57.845 56.287 -0.324 0.000 0.927 267 K CB -0.316 32.058 32.500 -0.210 0.000 0.713 267 K HN 0.306 nan 8.250 nan 0.000 0.443 268 A N 0.931 123.629 122.820 -0.204 0.000 1.929 268 A HA -0.070 4.251 4.320 0.001 0.000 0.216 268 A C 2.101 179.633 177.584 -0.088 0.000 1.176 268 A CA 1.059 53.026 52.037 -0.117 0.000 0.628 268 A CB -0.480 18.452 19.000 -0.113 0.000 0.816 268 A HN 0.148 nan 8.150 nan 0.000 0.444 269 L N -1.557 119.582 121.223 -0.140 0.000 2.093 269 L HA -0.116 4.225 4.340 0.001 0.000 0.208 269 L C 2.405 179.340 176.870 0.107 0.000 1.085 269 L CA 1.154 55.967 54.840 -0.046 0.000 0.755 269 L CB -0.518 41.487 42.059 -0.091 0.000 0.904 269 L HN 0.464 nan 8.230 nan 0.000 0.435 270 F N -0.002 119.941 119.950 -0.012 0.000 2.269 270 F HA -0.227 4.301 4.527 0.001 0.000 0.301 270 F C 2.519 178.314 175.800 -0.008 0.000 1.082 270 F CA 0.674 58.677 58.000 0.005 0.000 1.360 270 F CB -0.098 38.901 39.000 -0.001 0.000 1.041 270 F HN 0.036 nan 8.300 nan 0.000 0.512 271 K N 0.006 120.501 120.400 0.158 0.000 2.116 271 K HA -0.032 4.289 4.320 0.001 0.000 0.203 271 K C 0.115 176.748 176.600 0.056 0.000 1.052 271 K CA 0.887 57.222 56.287 0.079 0.000 0.952 271 K CB 0.161 32.684 32.500 0.037 0.000 0.729 271 K HN 0.157 nan 8.250 nan 0.000 0.446 272 E N 0.731 120.962 120.200 0.050 0.000 2.768 272 E HA 0.197 4.547 4.350 0.001 0.000 0.290 272 E C -2.723 173.903 176.600 0.043 0.000 1.100 272 E CA -1.828 54.593 56.400 0.036 0.000 0.768 272 E CB 1.912 31.621 29.700 0.015 0.000 1.501 272 E HN -0.050 nan 8.360 nan 0.000 0.384 273 P HA -0.040 nan 4.420 nan 0.000 0.265 273 P C -0.858 176.470 177.300 0.047 0.000 1.187 273 P CA 0.260 63.405 63.100 0.076 0.000 0.766 273 P CB 0.481 32.233 31.700 0.087 0.000 0.820 274 N N 0.187 118.912 118.700 0.043 0.000 2.927 274 N HA 0.348 5.089 4.740 0.001 0.000 0.248 274 N C -1.242 174.291 175.510 0.038 0.000 1.443 274 N CA -0.748 52.321 53.050 0.032 0.000 0.870 274 N CB 0.604 39.100 38.487 0.016 0.000 1.444 274 N HN 0.211 nan 8.380 nan 0.000 0.519 275 D N -1.408 119.017 120.400 0.041 0.000 2.538 275 D HA 0.174 4.814 4.640 0.001 0.000 0.231 275 D C -0.797 175.531 176.300 0.046 0.000 1.229 275 D CA -0.207 53.829 54.000 0.060 0.000 0.828 275 D CB -0.025 40.822 40.800 0.078 0.000 1.035 275 D HN 0.471 nan 8.370 nan 0.000 0.495 276 K N 0.815 121.226 120.400 0.019 0.000 2.276 276 K HA 0.561 4.881 4.320 0.001 0.000 0.283 276 K C 0.300 176.888 176.600 -0.021 0.000 1.044 276 K CA -0.633 55.655 56.287 0.003 0.000 0.944 276 K CB 1.466 33.962 32.500 -0.006 0.000 1.012 276 K HN 0.169 nan 8.250 nan 0.000 0.472 277 A N 3.212 126.011 122.820 -0.035 0.000 2.483 277 A HA 0.072 4.392 4.320 0.001 0.000 0.238 277 A C 0.651 178.202 177.584 -0.055 0.000 1.070 277 A CA -0.230 51.766 52.037 -0.068 0.000 0.770 277 A CB -0.075 18.878 19.000 -0.077 0.000 1.008 277 A HN 0.804 nan 8.150 nan 0.000 0.497 278 L N 1.356 122.541 121.223 -0.064 0.000 2.855 278 L HA 0.283 4.624 4.340 0.001 0.000 0.245 278 L C 0.972 177.812 176.870 -0.050 0.000 1.276 278 L CA 0.514 55.320 54.840 -0.057 0.000 1.118 278 L CB -2.200 39.820 42.059 -0.065 0.000 1.444 278 L HN 0.958 nan 8.230 nan 0.000 0.440 279 N N 0.000 118.673 118.700 -0.046 0.000 1.763 279 N HA 0.000 4.740 4.740 0.001 0.000 0.220 279 N CA 0.000 nan 53.050 nan 0.000 0.885 279 N CB 0.000 nan 38.487 nan 0.000 1.341 279 N HN 0.000 nan 8.380 nan 0.000 0.667