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 1vow_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MLADKESLIE ALKLALSTEY NVKRNFTQSV EIILTFKGID XKKGDLKLRE DATA SEQUENCE IVPLPKQPSK AKRVLVVPSS EQLEYAKKAS PKVVITREEL QKLQGQKRPV DATA SEQUENCE KKLARQNEWF LINQESXALA GRILGPALGP RGKFPTPLPN TADISEYINR DATA SEQUENCE FKRSVLVKTK DQPQVQVFIG TEDXKPEDLA ENAIAVLNAI ENKAKVETNL DATA SEQUENCE RNIYVKTTXG KAVKVKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 L N 1.046 122.282 121.223 0.022 0.000 2.081 2 L HA 0.232 4.572 4.340 0.000 0.000 0.212 2 L C 1.164 178.042 176.870 0.013 0.000 1.080 2 L CA 1.656 56.508 54.840 0.020 0.000 0.754 2 L CB -0.601 41.477 42.059 0.032 0.000 0.893 2 L HN 0.833 nan 8.230 nan 0.000 0.433 3 A N -0.881 121.948 122.820 0.015 0.000 2.544 3 A HA 0.423 4.743 4.320 0.000 0.000 0.291 3 A C -1.340 176.251 177.584 0.012 0.000 1.055 3 A CA -0.597 51.446 52.037 0.010 0.000 0.651 3 A CB 0.357 19.362 19.000 0.008 0.000 1.296 3 A HN 0.190 nan 8.150 nan 0.000 0.431 4 D N 0.581 120.986 120.400 0.009 0.000 2.325 4 D HA 0.268 4.908 4.640 0.000 0.000 0.262 4 D C 0.975 177.281 176.300 0.010 0.000 1.263 4 D CA 0.226 54.232 54.000 0.009 0.000 1.020 4 D CB 0.305 41.109 40.800 0.007 0.000 1.117 4 D HN 0.517 nan 8.370 nan 0.000 0.545 5 K N -0.647 119.759 120.400 0.010 0.000 2.020 5 K HA -0.172 4.148 4.320 0.000 0.000 0.212 5 K C 0.427 177.031 176.600 0.007 0.000 1.050 5 K CA 1.487 57.779 56.287 0.010 0.000 0.929 5 K CB -0.400 32.105 32.500 0.008 0.000 0.714 5 K HN 0.413 nan 8.250 nan 0.000 0.443 6 E N 0.897 121.100 120.200 0.005 0.000 2.053 6 E HA -0.024 4.326 4.350 0.000 0.000 0.297 6 E C 0.387 176.989 176.600 0.003 0.000 1.173 6 E CA 0.001 56.403 56.400 0.003 0.000 1.219 6 E CB 0.148 29.848 29.700 0.001 0.000 1.103 6 E HN 0.293 nan 8.360 nan 0.000 0.476 7 S N 0.429 116.132 115.700 0.005 0.000 3.019 7 S HA 0.086 4.556 4.470 0.000 0.000 0.258 7 S C 0.979 175.583 174.600 0.006 0.000 1.082 7 S CA -0.421 57.782 58.200 0.006 0.000 0.836 7 S CB -0.015 63.191 63.200 0.010 0.000 0.834 7 S HN 0.300 nan 8.310 nan 0.000 0.457 8 L N 2.414 123.642 121.223 0.007 0.000 2.939 8 L HA 0.450 4.790 4.340 0.000 0.000 0.239 8 L C 0.798 177.667 176.870 -0.002 0.000 1.325 8 L CA -0.087 54.756 54.840 0.005 0.000 1.170 8 L CB -0.557 41.506 42.059 0.006 0.000 1.538 8 L HN 0.360 nan 8.230 nan 0.000 0.452 9 I N -0.466 120.103 120.570 -0.002 0.000 2.956 9 I HA -0.082 4.088 4.170 0.000 0.000 0.233 9 I C 2.047 178.159 176.117 -0.007 0.000 1.054 9 I CA 0.591 61.888 61.300 -0.006 0.000 1.456 9 I CB 0.079 38.076 38.000 -0.005 0.000 1.297 9 I HN 0.252 nan 8.210 nan 0.000 0.448 10 E N 1.052 121.249 120.200 -0.005 0.000 2.476 10 E HA 0.045 4.395 4.350 0.000 0.000 0.191 10 E C 1.605 178.206 176.600 0.003 0.000 1.064 10 E CA 0.392 56.791 56.400 -0.003 0.000 0.866 10 E CB 0.304 30.003 29.700 -0.001 0.000 0.952 10 E HN 0.467 nan 8.360 nan 0.000 0.492 11 A N 0.346 123.167 122.820 0.002 0.000 1.862 11 A HA 0.152 4.472 4.320 0.000 0.000 0.211 11 A C 1.034 178.622 177.584 0.008 0.000 1.220 11 A CA 0.337 52.380 52.037 0.009 0.000 0.616 11 A CB 0.255 19.261 19.000 0.011 0.000 0.878 11 A HN 0.222 nan 8.150 nan 0.000 0.453 12 L N -0.064 121.157 121.223 -0.003 0.000 2.502 12 L HA 0.483 4.823 4.340 0.000 0.000 0.247 12 L C -0.427 176.427 176.870 -0.027 0.000 1.180 12 L CA -0.118 54.712 54.840 -0.016 0.000 0.956 12 L CB 0.484 42.530 42.059 -0.022 0.000 1.282 12 L HN 0.335 nan 8.230 nan 0.000 0.470 13 K N 3.388 123.772 120.400 -0.027 0.000 2.675 13 K HA 0.406 4.726 4.320 0.000 0.000 0.274 13 K C -2.029 174.545 176.600 -0.042 0.000 1.444 13 K CA -0.414 55.852 56.287 -0.036 0.000 0.925 13 K CB 0.968 33.449 32.500 -0.030 0.000 1.401 13 K HN 0.292 nan 8.250 nan 0.000 0.504 14 L N 1.562 122.757 121.223 -0.047 0.000 2.705 14 L HA 0.684 5.024 4.340 0.000 0.000 0.260 14 L C -1.084 175.750 176.870 -0.061 0.000 0.921 14 L CA 0.451 55.252 54.840 -0.066 0.000 0.948 14 L CB 1.973 44.001 42.059 -0.052 0.000 1.427 14 L HN 0.385 nan 8.230 nan 0.000 0.432 15 A N 4.552 127.322 122.820 -0.082 0.000 2.011 15 A HA 0.378 4.698 4.320 0.000 0.000 0.170 15 A C -0.405 177.131 177.584 -0.079 0.000 1.938 15 A CA -0.096 51.902 52.037 -0.065 0.000 1.498 15 A CB 0.048 19.013 19.000 -0.059 0.000 1.619 15 A HN 0.421 nan 8.150 nan 0.000 0.343 16 L N 2.889 124.052 121.223 -0.099 0.000 2.342 16 L HA 0.509 4.849 4.340 0.000 0.000 0.285 16 L C 0.496 177.280 176.870 -0.144 0.000 1.095 16 L CA 0.434 55.216 54.840 -0.096 0.000 0.843 16 L CB 0.541 42.552 42.059 -0.080 0.000 1.201 16 L HN 0.619 nan 8.230 nan 0.000 0.445 17 S N 0.648 116.282 115.700 -0.110 0.000 3.241 17 S HA 0.488 4.958 4.470 0.000 0.000 0.305 17 S C 0.068 174.667 174.600 -0.002 0.000 1.234 17 S CA 0.026 58.154 58.200 -0.120 0.000 1.238 17 S CB 1.492 64.493 63.200 -0.332 0.000 1.504 17 S HN 0.450 nan 8.310 nan 0.000 0.508 18 T N -1.276 113.336 114.554 0.097 0.000 3.359 18 T HA 0.370 4.720 4.350 0.000 0.000 0.160 18 T C 1.336 176.120 174.700 0.140 0.000 0.924 18 T CA 0.701 62.861 62.100 0.100 0.000 0.951 18 T CB -0.960 67.955 68.868 0.079 0.000 1.404 18 T HN 0.507 nan 8.240 nan 0.000 0.309 19 E N 0.821 121.117 120.200 0.161 0.000 2.171 19 E HA -0.077 4.273 4.350 0.000 0.000 0.197 19 E C 1.348 177.982 176.600 0.056 0.000 0.997 19 E CA 1.384 57.825 56.400 0.067 0.000 0.810 19 E CB -0.658 29.037 29.700 -0.009 0.000 0.738 19 E HN 0.663 nan 8.360 nan 0.000 0.467 20 Y N 0.152 120.445 120.300 -0.013 0.000 2.387 20 Y HA -0.039 4.511 4.550 0.000 0.000 0.234 20 Y C 1.962 177.850 175.900 -0.019 0.000 1.007 20 Y CA 1.490 59.581 58.100 -0.014 0.000 1.012 20 Y CB -1.327 37.124 38.460 -0.015 0.000 1.017 20 Y HN 0.054 nan 8.280 nan 0.000 0.486 21 N N -1.049 117.765 118.700 0.189 0.000 2.295 21 N HA 0.263 5.003 4.740 0.000 0.000 0.273 21 N C -1.455 174.075 175.510 0.033 0.000 1.318 21 N CA 0.159 53.250 53.050 0.070 0.000 0.935 21 N CB 0.084 38.588 38.487 0.028 0.000 1.061 21 N HN -0.026 nan 8.380 nan 0.000 0.462 22 V N 0.365 120.277 119.914 -0.003 0.000 2.888 22 V HA 0.310 4.430 4.120 0.000 0.000 0.309 22 V C -0.756 175.315 176.094 -0.038 0.000 1.114 22 V CA -0.911 61.379 62.300 -0.017 0.000 0.940 22 V CB 2.028 33.833 31.823 -0.029 0.000 1.021 22 V HN 0.423 nan 8.190 nan 0.000 0.426 23 K N 4.772 125.154 120.400 -0.030 0.000 2.187 23 K HA 0.337 4.657 4.320 0.000 0.000 0.242 23 K C 0.474 177.044 176.600 -0.049 0.000 1.179 23 K CA -0.283 55.981 56.287 -0.037 0.000 1.097 23 K CB 0.096 32.584 32.500 -0.019 0.000 1.634 23 K HN 0.506 nan 8.250 nan 0.000 0.335 24 R N 0.621 121.066 120.500 -0.091 0.000 2.983 24 R HA 0.113 4.453 4.340 0.000 0.000 0.241 24 R C 1.288 177.545 176.300 -0.073 0.000 1.202 24 R CA -0.421 55.611 56.100 -0.112 0.000 1.080 24 R CB -0.017 30.142 30.300 -0.236 0.000 1.019 24 R HN 0.332 nan 8.270 nan 0.000 0.527 25 N N 0.228 118.900 118.700 -0.046 0.000 2.173 25 N HA -0.015 4.725 4.740 0.000 0.000 0.184 25 N C 0.470 176.074 175.510 0.157 0.000 1.025 25 N CA 1.113 54.218 53.050 0.092 0.000 0.852 25 N CB -0.092 38.525 38.487 0.218 0.000 0.998 25 N HN 0.317 nan 8.380 nan 0.000 0.427 26 F N -0.101 119.851 119.950 0.003 0.000 2.561 26 F HA 0.554 5.081 4.527 0.000 0.000 0.321 26 F C 0.148 175.949 175.800 0.002 0.000 1.065 26 F CA -1.337 56.664 58.000 0.002 0.000 0.934 26 F CB 0.029 39.031 39.000 0.004 0.000 1.215 26 F HN -0.365 nan 8.300 nan 0.000 0.471 27 T N 2.441 117.033 114.554 0.063 0.000 2.940 27 T HA 0.155 4.505 4.350 0.000 0.000 0.309 27 T C 0.168 174.836 174.700 -0.053 0.000 1.056 27 T CA -0.217 61.864 62.100 -0.032 0.000 1.137 27 T CB 0.563 69.447 68.868 0.026 0.000 0.976 27 T HN 0.651 nan 8.240 nan 0.000 0.547 28 Q N 1.068 120.792 119.800 -0.128 0.000 2.394 28 Q HA 0.490 4.830 4.340 0.000 0.000 0.166 28 Q C 0.438 176.429 176.000 -0.015 0.000 1.037 28 Q CA -0.861 54.888 55.803 -0.091 0.000 1.023 28 Q CB 0.518 29.174 28.738 -0.137 0.000 2.067 28 Q HN 0.590 nan 8.270 nan 0.000 0.502 29 S N -0.809 114.874 115.700 -0.028 0.000 2.694 29 S HA 0.610 5.080 4.470 0.000 0.000 0.286 29 S C -0.728 173.804 174.600 -0.114 0.000 1.080 29 S CA -0.728 57.427 58.200 -0.075 0.000 0.953 29 S CB 1.226 64.364 63.200 -0.104 0.000 1.313 29 S HN 0.334 nan 8.310 nan 0.000 0.555 30 V N 0.887 120.687 119.914 -0.191 0.000 2.876 30 V HA 0.520 4.640 4.120 0.000 0.000 0.312 30 V C -0.820 175.167 176.094 -0.179 0.000 1.085 30 V CA -0.730 61.480 62.300 -0.151 0.000 0.945 30 V CB 1.909 33.652 31.823 -0.133 0.000 1.017 30 V HN 0.772 nan 8.190 nan 0.000 0.428 31 E N 2.107 122.248 120.200 -0.098 0.000 2.244 31 E HA 0.688 5.038 4.350 0.000 0.000 0.266 31 E C -1.402 175.178 176.600 -0.033 0.000 0.914 31 E CA -0.875 55.484 56.400 -0.067 0.000 0.794 31 E CB 3.080 32.764 29.700 -0.028 0.000 1.210 31 E HN 0.534 nan 8.360 nan 0.000 0.414 32 I N 2.526 123.089 120.570 -0.011 0.000 2.503 32 I HA 0.388 4.558 4.170 0.000 0.000 0.282 32 I C -1.836 174.299 176.117 0.031 0.000 1.059 32 I CA -0.126 61.186 61.300 0.020 0.000 1.081 32 I CB 0.546 38.560 38.000 0.024 0.000 1.210 32 I HN 0.468 nan 8.210 nan 0.000 0.450 33 I N 7.440 128.033 120.570 0.038 0.000 2.569 33 I HA 0.446 4.616 4.170 0.000 0.000 0.290 33 I C -0.988 175.151 176.117 0.036 0.000 1.088 33 I CA -0.659 60.647 61.300 0.009 0.000 1.047 33 I CB 1.952 39.939 38.000 -0.022 0.000 1.237 33 I HN 0.419 nan 8.210 nan 0.000 0.421 34 L N 3.730 124.952 121.223 -0.001 0.000 2.391 34 L HA 0.714 5.054 4.340 0.000 0.000 0.266 34 L C 0.113 176.894 176.870 -0.150 0.000 1.035 34 L CA -0.429 54.449 54.840 0.063 0.000 0.877 34 L CB 1.721 43.956 42.059 0.292 0.000 1.504 34 L HN 0.657 nan 8.230 nan 0.000 0.503 35 T N -2.285 112.219 114.554 -0.083 0.000 3.050 35 T HA 0.575 4.925 4.350 0.000 0.000 0.310 35 T C -0.502 174.350 174.700 0.253 0.000 0.978 35 T CA -0.466 61.564 62.100 -0.117 0.000 1.013 35 T CB 0.069 68.730 68.868 -0.345 0.000 1.000 35 T HN 0.161 nan 8.240 nan 0.000 0.447 36 F N 1.367 121.301 119.950 -0.026 0.000 2.291 36 F HA 0.553 5.080 4.527 0.000 0.000 0.305 36 F C 1.119 176.922 175.800 0.005 0.000 1.171 36 F CA -1.561 56.444 58.000 0.007 0.000 1.090 36 F CB 1.191 40.197 39.000 0.010 0.000 1.436 36 F HN 0.380 nan 8.300 nan 0.000 0.509 37 K N 1.036 121.559 120.400 0.206 0.000 2.530 37 K HA 0.470 4.790 4.320 0.000 0.000 0.230 37 K C -0.180 176.467 176.600 0.079 0.000 1.002 37 K CA 0.156 56.502 56.287 0.098 0.000 1.014 37 K CB 0.526 33.054 32.500 0.047 0.000 1.286 37 K HN 0.854 nan 8.250 nan 0.000 0.480 38 G N 3.159 112.007 108.800 0.080 0.000 2.484 38 G HA2 -0.186 3.775 3.960 0.000 0.000 0.225 38 G HA3 -0.186 3.775 3.960 0.000 0.000 0.225 38 G C -1.041 173.905 174.900 0.077 0.000 1.250 38 G CA -0.265 44.871 45.100 0.061 0.000 0.926 38 G HN 0.709 nan 8.290 nan 0.000 0.581 39 I N -0.320 120.285 120.570 0.059 0.000 2.771 39 I HA 0.598 4.768 4.170 0.000 0.000 0.291 39 I C -2.051 174.091 176.117 0.042 0.000 1.527 39 I CA -0.564 60.772 61.300 0.061 0.000 1.024 39 I CB 2.063 40.090 38.000 0.045 0.000 1.388 39 I HN 1.032 nan 8.210 nan 0.000 0.447 43 K N 0.810 121.208 120.400 -0.003 0.000 2.544 43 K HA 0.221 4.541 4.320 0.000 0.000 0.213 43 K C 0.852 177.450 176.600 -0.002 0.000 1.392 43 K CA 0.862 57.147 56.287 -0.003 0.000 0.980 43 K CB 1.559 34.057 32.500 -0.003 0.000 1.177 43 K HN 0.211 nan 8.250 nan 0.000 0.570 44 G N 1.107 109.907 108.800 -0.000 0.000 2.487 44 G HA2 -0.043 3.917 3.960 0.000 0.000 0.212 44 G HA3 -0.043 3.917 3.960 0.000 0.000 0.212 44 G C 0.361 175.261 174.900 0.001 0.000 1.988 44 G CA 0.558 45.657 45.100 -0.001 0.000 0.724 44 G HN 0.290 nan 8.290 nan 0.000 0.755 45 D N -1.217 119.185 120.400 0.003 0.000 2.513 45 D HA 0.337 4.977 4.640 0.000 0.000 0.222 45 D C 0.765 177.073 176.300 0.014 0.000 1.210 45 D CA -0.306 53.696 54.000 0.005 0.000 0.825 45 D CB 0.610 41.409 40.800 -0.002 0.000 1.037 45 D HN 0.179 nan 8.370 nan 0.000 0.506 46 L N 0.585 121.822 121.223 0.024 0.000 2.793 46 L HA 0.500 4.840 4.340 0.000 0.000 0.188 46 L C -0.169 176.725 176.870 0.040 0.000 1.949 46 L CA -0.506 54.361 54.840 0.045 0.000 2.556 46 L CB -0.204 41.902 42.059 0.078 0.000 2.898 46 L HN 0.017 nan 8.230 nan 0.000 0.621 47 K N 0.858 121.288 120.400 0.051 0.000 5.393 47 K HA -0.189 4.131 4.320 0.000 0.000 0.381 47 K C -0.886 175.732 176.600 0.030 0.000 1.015 47 K CA 0.392 56.698 56.287 0.032 0.000 1.190 47 K CB -1.188 31.316 32.500 0.007 0.000 1.752 47 K HN 0.416 nan 8.250 nan 0.000 0.409 48 L N 3.120 124.373 121.223 0.049 0.000 2.312 48 L HA 0.201 4.541 4.340 0.000 0.000 0.287 48 L C 0.294 177.189 176.870 0.042 0.000 1.091 48 L CA -0.086 54.784 54.840 0.051 0.000 0.846 48 L CB 0.140 42.243 42.059 0.073 0.000 1.219 48 L HN 0.345 nan 8.230 nan 0.000 0.439 49 R N 4.060 124.574 120.500 0.023 0.000 2.443 49 R HA 0.316 4.656 4.340 0.000 0.000 0.287 49 R C -0.991 175.324 176.300 0.025 0.000 1.425 49 R CA -0.454 55.656 56.100 0.016 0.000 1.300 49 R CB 0.460 30.722 30.300 -0.065 0.000 1.129 49 R HN 0.528 nan 8.270 nan 0.000 0.577 50 E N 2.829 123.066 120.200 0.061 0.000 2.281 50 E HA 0.308 4.658 4.350 0.000 0.000 0.257 50 E C -0.104 176.576 176.600 0.133 0.000 0.971 50 E CA -0.959 55.494 56.400 0.088 0.000 0.839 50 E CB 1.655 31.413 29.700 0.096 0.000 1.238 50 E HN 0.445 nan 8.360 nan 0.000 0.412 51 I N 1.357 122.034 120.570 0.178 0.000 2.316 51 I HA 0.143 4.313 4.170 0.000 0.000 0.286 51 I C -0.542 175.747 176.117 0.286 0.000 1.107 51 I CA -0.441 61.027 61.300 0.280 0.000 1.219 51 I CB 0.454 38.632 38.000 0.297 0.000 1.455 51 I HN -0.050 nan 8.210 nan 0.000 0.498 52 V N 7.175 127.290 119.914 0.336 0.000 2.266 52 V HA 0.290 4.410 4.120 0.000 0.000 0.266 52 V C -2.148 174.054 176.094 0.180 0.000 1.036 52 V CA -1.337 61.109 62.300 0.243 0.000 0.828 52 V CB 0.431 32.371 31.823 0.195 0.000 1.081 52 V HN 0.441 nan 8.190 nan 0.000 0.449 53 P HA 0.420 nan 4.420 nan 0.000 0.312 53 P C -0.662 176.573 177.300 -0.109 0.000 1.307 53 P CA -0.336 62.638 63.100 -0.210 0.000 0.738 53 P CB 0.753 32.395 31.700 -0.097 0.000 1.422 54 L N -0.595 120.545 121.223 -0.139 0.000 2.410 54 L HA 0.371 4.711 4.340 0.000 0.000 0.270 54 L C -1.872 174.973 176.870 -0.042 0.000 0.983 54 L CA -1.813 52.986 54.840 -0.068 0.000 0.822 54 L CB 2.034 44.046 42.059 -0.078 0.000 1.285 54 L HN 0.203 nan 8.230 nan 0.000 0.409 55 P HA -0.090 nan 4.420 nan 0.000 0.205 55 P C 0.185 177.480 177.300 -0.008 0.000 1.193 55 P CA 0.784 63.884 63.100 -0.001 0.000 0.929 55 P CB 0.177 31.883 31.700 0.009 0.000 0.772 56 K N 0.634 121.030 120.400 -0.007 0.000 2.455 56 K HA -0.047 4.273 4.320 0.000 0.000 0.269 56 K C 0.396 176.986 176.600 -0.017 0.000 0.972 56 K CA 0.532 56.814 56.287 -0.008 0.000 0.938 56 K CB -0.127 32.371 32.500 -0.004 0.000 0.931 56 K HN 0.161 nan 8.250 nan 0.000 0.507 57 Q N 3.489 123.280 119.800 -0.015 0.000 2.425 57 Q HA 0.239 4.579 4.340 0.000 0.000 0.254 57 Q C -2.057 173.934 176.000 -0.015 0.000 1.032 57 Q CA -1.645 54.146 55.803 -0.020 0.000 0.798 57 Q CB 0.988 29.717 28.738 -0.016 0.000 1.210 57 Q HN 0.316 nan 8.270 nan 0.000 0.491 58 P HA 0.176 nan 4.420 nan 0.000 0.320 58 P C -0.475 176.821 177.300 -0.005 0.000 1.421 58 P CA -0.170 62.928 63.100 -0.003 0.000 0.868 58 P CB 0.400 32.105 31.700 0.009 0.000 2.140 59 S N -2.013 113.688 115.700 0.001 0.000 2.998 59 S HA 0.374 4.844 4.470 0.000 0.000 0.307 59 S C -0.223 174.370 174.600 -0.012 0.000 1.063 59 S CA -0.811 57.386 58.200 -0.005 0.000 0.895 59 S CB 0.010 63.212 63.200 0.003 0.000 1.362 59 S HN 0.201 nan 8.310 nan 0.000 0.657 60 K N 1.182 121.573 120.400 -0.015 0.000 2.163 60 K HA 0.363 4.683 4.320 0.000 0.000 0.267 60 K C 0.672 177.264 176.600 -0.012 0.000 1.098 60 K CA 0.124 56.397 56.287 -0.025 0.000 1.062 60 K CB -0.510 31.972 32.500 -0.031 0.000 1.033 60 K HN 0.609 nan 8.250 nan 0.000 0.396 61 A N 5.073 127.877 122.820 -0.027 0.000 2.536 61 A HA 0.169 4.489 4.320 0.000 0.000 0.219 61 A C 0.112 177.650 177.584 -0.077 0.000 1.926 61 A CA 0.486 52.511 52.037 -0.020 0.000 0.710 61 A CB 0.010 18.991 19.000 -0.032 0.000 1.364 61 A HN 0.511 nan 8.150 nan 0.000 0.522 62 K N -0.555 119.768 120.400 -0.127 0.000 2.240 62 K HA 0.620 4.940 4.320 0.000 0.000 0.237 62 K C -0.625 175.921 176.600 -0.090 0.000 1.027 62 K CA -0.513 55.703 56.287 -0.119 0.000 0.937 62 K CB 0.843 33.290 32.500 -0.089 0.000 1.171 62 K HN 0.295 nan 8.250 nan 0.000 0.479 63 R N -0.495 119.951 120.500 -0.089 0.000 2.832 63 R HA 0.606 4.946 4.340 0.000 0.000 0.271 63 R C -1.074 175.135 176.300 -0.153 0.000 0.996 63 R CA -0.698 55.339 56.100 -0.105 0.000 0.977 63 R CB 1.491 31.727 30.300 -0.106 0.000 1.168 63 R HN 0.333 nan 8.270 nan 0.000 0.482 64 V N 2.538 122.354 119.914 -0.162 0.000 3.007 64 V HA 0.544 4.664 4.120 0.000 0.000 0.311 64 V C -1.081 174.878 176.094 -0.225 0.000 1.120 64 V CA -0.977 61.184 62.300 -0.233 0.000 0.980 64 V CB 2.174 33.948 31.823 -0.083 0.000 1.033 64 V HN 0.606 nan 8.190 nan 0.000 0.429 65 L N 2.670 123.712 121.223 -0.302 0.000 2.385 65 L HA 0.836 5.176 4.340 0.000 0.000 0.273 65 L C -1.326 175.516 176.870 -0.047 0.000 0.990 65 L CA -0.457 54.288 54.840 -0.159 0.000 0.821 65 L CB 1.951 43.909 42.059 -0.169 0.000 1.279 65 L HN 0.519 nan 8.230 nan 0.000 0.412 66 V N 4.779 124.694 119.914 0.001 0.000 2.680 66 V HA 0.469 4.589 4.120 0.000 0.000 0.309 66 V C -0.432 175.693 176.094 0.051 0.000 1.052 66 V CA -0.630 61.698 62.300 0.046 0.000 0.908 66 V CB 1.971 33.821 31.823 0.045 0.000 1.001 66 V HN 0.469 nan 8.190 nan 0.000 0.431 67 V N 6.151 126.106 119.914 0.069 0.000 2.313 67 V HA 0.255 4.375 4.120 0.000 0.000 0.262 67 V C -1.584 174.544 176.094 0.056 0.000 1.011 67 V CA -0.883 61.453 62.300 0.059 0.000 0.858 67 V CB 0.979 32.843 31.823 0.068 0.000 1.104 67 V HN 0.749 nan 8.190 nan 0.000 0.456 68 P HA 0.188 nan 4.420 nan 0.000 0.200 68 P C 0.403 177.725 177.300 0.037 0.000 1.048 68 P CA 1.088 64.215 63.100 0.046 0.000 0.734 68 P CB 0.752 32.482 31.700 0.049 0.000 0.648 69 S N -2.835 112.886 115.700 0.035 0.000 3.047 69 S HA 0.209 4.679 4.470 0.000 0.000 0.308 69 S C 0.975 175.593 174.600 0.029 0.000 1.245 69 S CA 0.173 58.391 58.200 0.029 0.000 1.109 69 S CB 0.093 63.308 63.200 0.025 0.000 1.417 69 S HN 0.238 nan 8.310 nan 0.000 0.555 70 S N -0.443 115.272 115.700 0.026 0.000 2.503 70 S HA 0.267 4.737 4.470 0.000 0.000 0.215 70 S C 0.702 175.321 174.600 0.032 0.000 1.003 70 S CA 0.593 58.808 58.200 0.026 0.000 0.910 70 S CB -0.391 62.821 63.200 0.020 0.000 0.790 70 S HN 0.566 nan 8.310 nan 0.000 0.514 71 E N 0.815 121.035 120.200 0.033 0.000 2.481 71 E HA 0.273 4.623 4.350 0.000 0.000 0.198 71 E C 0.529 177.163 176.600 0.057 0.000 1.027 71 E CA 0.197 56.620 56.400 0.039 0.000 0.900 71 E CB 0.512 30.227 29.700 0.025 0.000 0.993 71 E HN 0.472 nan 8.360 nan 0.000 0.482 72 Q N -0.215 119.621 119.800 0.060 0.000 2.088 72 Q HA 0.167 4.507 4.340 0.000 0.000 0.270 72 Q C 0.460 176.512 176.000 0.087 0.000 0.854 72 Q CA -0.054 55.797 55.803 0.080 0.000 1.104 72 Q CB 0.753 29.523 28.738 0.053 0.000 1.251 72 Q HN 0.146 nan 8.270 nan 0.000 0.436 73 L N 0.539 121.807 121.223 0.074 0.000 2.051 73 L HA 0.034 4.374 4.340 0.000 0.000 0.202 73 L C 1.988 178.885 176.870 0.044 0.000 1.097 73 L CA 1.891 56.762 54.840 0.051 0.000 0.762 73 L CB -0.042 42.036 42.059 0.031 0.000 0.913 73 L HN 0.114 nan 8.230 nan 0.000 0.447 74 E N -0.792 119.421 120.200 0.021 0.000 2.160 74 E HA -0.243 4.107 4.350 0.000 0.000 0.195 74 E C 1.607 178.167 176.600 -0.067 0.000 0.991 74 E CA 1.169 57.542 56.400 -0.044 0.000 0.810 74 E CB -0.228 29.413 29.700 -0.099 0.000 0.742 74 E HN 0.532 nan 8.360 nan 0.000 0.466 75 Y N -0.199 120.104 120.300 0.005 0.000 2.465 75 Y HA 0.140 4.690 4.550 0.000 0.000 0.311 75 Y C 1.048 176.954 175.900 0.010 0.000 1.204 75 Y CA 0.205 58.309 58.100 0.006 0.000 1.272 75 Y CB 0.281 38.745 38.460 0.006 0.000 1.083 75 Y HN -0.068 nan 8.280 nan 0.000 0.508 76 A N -0.712 122.183 122.820 0.124 0.000 2.610 76 A HA 0.391 4.711 4.320 0.000 0.000 0.290 76 A C 0.907 178.518 177.584 0.045 0.000 1.001 76 A CA -0.366 51.725 52.037 0.089 0.000 1.004 76 A CB 0.166 19.213 19.000 0.079 0.000 1.220 76 A HN 0.284 nan 8.150 nan 0.000 0.507 77 K N -0.064 120.350 120.400 0.023 0.000 2.589 77 K HA 0.159 4.479 4.320 0.000 0.000 0.198 77 K C -0.043 176.549 176.600 -0.013 0.000 1.114 77 K CA -0.085 56.200 56.287 -0.003 0.000 1.070 77 K CB 0.752 33.240 32.500 -0.019 0.000 0.860 77 K HN 0.186 nan 8.250 nan 0.000 0.536 78 K N 1.294 121.696 120.400 0.003 0.000 3.233 78 K HA 0.154 4.474 4.320 0.000 0.000 0.283 78 K C 0.346 176.945 176.600 -0.001 0.000 1.209 78 K CA 0.095 56.381 56.287 -0.002 0.000 1.197 78 K CB 0.341 32.858 32.500 0.028 0.000 1.431 78 K HN 0.219 nan 8.250 nan 0.000 0.326 79 A N 0.043 122.856 122.820 -0.013 0.000 2.487 79 A HA -0.033 4.287 4.320 0.000 0.000 0.192 79 A C 0.412 177.979 177.584 -0.028 0.000 1.709 79 A CA 0.093 52.119 52.037 -0.019 0.000 1.105 79 A CB -0.126 18.863 19.000 -0.018 0.000 1.081 79 A HN 0.397 nan 8.150 nan 0.000 0.445 80 S N -0.577 115.106 115.700 -0.028 0.000 3.524 80 S HA -0.162 4.308 4.470 0.000 0.000 0.377 80 S C -0.929 173.648 174.600 -0.038 0.000 0.949 80 S CA 1.046 59.227 58.200 -0.032 0.000 1.264 80 S CB -2.182 60.998 63.200 -0.033 0.000 0.918 80 S HN 0.428 nan 8.310 nan 0.000 0.517 81 P HA 0.168 nan 4.420 nan 0.000 0.199 81 P C 1.499 178.766 177.300 -0.055 0.000 1.169 81 P CA 1.144 64.212 63.100 -0.053 0.000 0.900 81 P CB 0.117 31.781 31.700 -0.059 0.000 0.733 82 K N -2.339 118.027 120.400 -0.057 0.000 2.641 82 K HA 0.398 4.718 4.320 0.000 0.000 0.222 82 K C -0.902 175.675 176.600 -0.039 0.000 1.474 82 K CA 0.276 56.532 56.287 -0.051 0.000 0.873 82 K CB 0.329 32.791 32.500 -0.064 0.000 1.817 82 K HN -0.004 nan 8.250 nan 0.000 0.419 83 V N 1.267 121.158 119.914 -0.038 0.000 3.000 83 V HA 0.625 4.745 4.120 0.000 0.000 0.300 83 V C -1.957 174.126 176.094 -0.018 0.000 1.251 83 V CA -0.699 61.587 62.300 -0.024 0.000 0.972 83 V CB 2.077 33.889 31.823 -0.019 0.000 1.065 83 V HN 0.006 nan 8.190 nan 0.000 0.431 84 V N 6.727 126.635 119.914 -0.009 0.000 2.656 84 V HA 0.664 4.784 4.120 0.000 0.000 0.307 84 V C -0.361 175.738 176.094 0.008 0.000 1.051 84 V CA -0.472 61.829 62.300 0.003 0.000 0.893 84 V CB 1.794 33.621 31.823 0.007 0.000 0.999 84 V HN 0.769 nan 8.190 nan 0.000 0.426 85 I N 2.015 122.594 120.570 0.016 0.000 3.786 85 I HA 0.666 4.836 4.170 0.000 0.000 0.267 85 I C 0.879 177.009 176.117 0.022 0.000 1.209 85 I CA -0.437 60.873 61.300 0.016 0.000 1.157 85 I CB 1.423 39.434 38.000 0.018 0.000 1.399 85 I HN 0.789 nan 8.210 nan 0.000 0.502 86 T N -1.368 113.199 114.554 0.021 0.000 2.675 86 T HA 0.448 4.798 4.350 0.000 0.000 0.241 86 T C 0.909 175.624 174.700 0.025 0.000 0.949 86 T CA -0.375 61.739 62.100 0.023 0.000 1.077 86 T CB 1.965 70.845 68.868 0.020 0.000 1.797 86 T HN 0.619 nan 8.240 nan 0.000 0.551 87 R N 0.011 120.524 120.500 0.022 0.000 1.966 87 R HA 0.183 4.523 4.340 0.000 0.000 0.191 87 R C 2.267 178.578 176.300 0.018 0.000 1.542 87 R CA 0.064 56.178 56.100 0.022 0.000 1.210 87 R CB -0.269 30.043 30.300 0.021 0.000 1.039 87 R HN 0.570 nan 8.270 nan 0.000 0.476 88 E N 1.553 121.762 120.200 0.016 0.000 2.038 88 E HA -0.163 4.187 4.350 0.000 0.000 0.195 88 E C 0.561 177.169 176.600 0.013 0.000 1.000 88 E CA 1.215 57.623 56.400 0.013 0.000 0.803 88 E CB -0.163 29.544 29.700 0.012 0.000 0.750 88 E HN 0.451 nan 8.360 nan 0.000 0.448 89 E N 0.535 120.743 120.200 0.013 0.000 2.975 89 E HA 0.046 4.396 4.350 0.000 0.000 0.301 89 E C -0.470 176.138 176.600 0.013 0.000 1.554 89 E CA -0.079 56.328 56.400 0.011 0.000 1.716 89 E CB -0.308 29.398 29.700 0.010 0.000 1.365 89 E HN -0.104 nan 8.360 nan 0.000 0.469 90 L N 0.737 121.969 121.223 0.014 0.000 2.564 90 L HA 0.131 4.471 4.340 0.000 0.000 0.259 90 L C -0.895 175.984 176.870 0.016 0.000 1.101 90 L CA 0.290 55.139 54.840 0.016 0.000 0.900 90 L CB 0.970 43.042 42.059 0.020 0.000 1.110 90 L HN -0.005 nan 8.230 nan 0.000 0.468 91 Q N 2.594 122.402 119.800 0.014 0.000 2.063 91 Q HA 0.208 4.548 4.340 0.000 0.000 0.258 91 Q C 0.699 176.707 176.000 0.012 0.000 0.855 91 Q CA -0.110 55.701 55.803 0.014 0.000 1.057 91 Q CB 1.112 29.857 28.738 0.012 0.000 1.267 91 Q HN 0.616 nan 8.270 nan 0.000 0.419 92 K N 0.560 120.968 120.400 0.013 0.000 2.323 92 K HA 0.176 4.496 4.320 0.000 0.000 0.197 92 K C 0.738 177.346 176.600 0.013 0.000 1.043 92 K CA 0.320 56.614 56.287 0.011 0.000 0.997 92 K CB 0.531 33.037 32.500 0.010 0.000 0.807 92 K HN 0.187 nan 8.250 nan 0.000 0.497 93 L N 1.401 122.634 121.223 0.017 0.000 2.888 93 L HA 0.183 4.523 4.340 0.000 0.000 0.237 93 L C 0.505 177.386 176.870 0.018 0.000 1.288 93 L CA 0.172 55.023 54.840 0.019 0.000 1.110 93 L CB 0.255 42.329 42.059 0.025 0.000 1.441 93 L HN 0.175 nan 8.230 nan 0.000 0.474 94 Q N -0.874 118.935 119.800 0.015 0.000 2.040 94 Q HA 0.181 4.521 4.340 0.000 0.000 0.240 94 Q C 0.684 176.690 176.000 0.011 0.000 0.844 94 Q CA 0.113 55.924 55.803 0.013 0.000 1.003 94 Q CB 0.951 29.698 28.738 0.014 0.000 1.281 94 Q HN 0.402 nan 8.270 nan 0.000 0.402 95 G N -0.537 108.269 108.800 0.010 0.000 2.735 95 G HA2 0.068 4.028 3.960 0.000 0.000 0.204 95 G HA3 0.068 4.028 3.960 0.000 0.000 0.204 95 G C 0.541 175.446 174.900 0.007 0.000 1.218 95 G CA 0.164 45.269 45.100 0.008 0.000 0.612 95 G HN 0.191 nan 8.290 nan 0.000 0.913 96 Q N -0.212 119.593 119.800 0.008 0.000 2.591 96 Q HA 0.375 4.715 4.340 0.000 0.000 0.204 96 Q C 0.904 176.908 176.000 0.007 0.000 1.148 96 Q CA 0.152 55.960 55.803 0.007 0.000 0.981 96 Q CB 0.315 29.057 28.738 0.007 0.000 3.255 96 Q HN 0.003 nan 8.270 nan 0.000 0.512 97 K N -0.499 119.905 120.400 0.007 0.000 2.774 97 K HA 0.138 4.458 4.320 0.000 0.000 0.242 97 K C 1.782 178.387 176.600 0.008 0.000 1.832 97 K CA -0.051 56.240 56.287 0.007 0.000 1.017 97 K CB -0.692 31.812 32.500 0.006 0.000 2.161 97 K HN 0.075 nan 8.250 nan 0.000 0.378 98 R N 2.083 122.587 120.500 0.007 0.000 2.073 98 R HA 0.029 4.369 4.340 0.000 0.000 0.229 98 R C -1.138 175.167 176.300 0.008 0.000 1.120 98 R CA 1.377 57.481 56.100 0.007 0.000 0.967 98 R CB -1.509 28.795 30.300 0.005 0.000 0.862 98 R HN 0.106 nan 8.270 nan 0.000 0.436 99 P HA -0.118 nan 4.420 nan 0.000 0.222 99 P C 0.717 178.022 177.300 0.010 0.000 1.142 99 P CA 0.891 63.995 63.100 0.007 0.000 0.788 99 P CB 0.048 31.751 31.700 0.006 0.000 0.767 100 V N -0.324 119.597 119.914 0.012 0.000 2.626 100 V HA -0.176 3.944 4.120 0.000 0.000 0.252 100 V C 1.203 177.308 176.094 0.019 0.000 1.067 100 V CA 1.481 63.791 62.300 0.016 0.000 1.081 100 V CB -1.083 30.750 31.823 0.017 0.000 0.686 100 V HN 0.239 nan 8.190 nan 0.000 0.468 101 K N 0.881 121.291 120.400 0.016 0.000 3.006 101 K HA 0.233 4.553 4.320 0.000 0.000 0.262 101 K C 0.534 177.142 176.600 0.014 0.000 1.289 101 K CA 0.076 56.373 56.287 0.017 0.000 1.245 101 K CB -0.049 32.459 32.500 0.014 0.000 1.614 101 K HN 0.394 nan 8.250 nan 0.000 0.322 102 K N 0.368 120.777 120.400 0.014 0.000 2.585 102 K HA 0.190 4.510 4.320 0.000 0.000 0.210 102 K C 0.168 176.772 176.600 0.006 0.000 1.294 102 K CA 0.004 56.295 56.287 0.008 0.000 1.025 102 K CB 0.864 33.366 32.500 0.004 0.000 1.076 102 K HN 0.112 nan 8.250 nan 0.000 0.613 103 L N 0.426 121.659 121.223 0.017 0.000 3.186 103 L HA 0.427 4.767 4.340 0.000 0.000 0.292 103 L C 0.415 177.315 176.870 0.049 0.000 1.303 103 L CA -0.112 54.738 54.840 0.017 0.000 0.940 103 L CB 1.203 43.274 42.059 0.020 0.000 1.358 103 L HN 0.110 nan 8.230 nan 0.000 0.581 104 A N -0.818 122.036 122.820 0.056 0.000 2.233 104 A HA 0.106 4.426 4.320 0.000 0.000 0.163 104 A C 1.831 179.468 177.584 0.088 0.000 1.845 104 A CA -0.171 51.937 52.037 0.119 0.000 1.390 104 A CB 0.135 19.203 19.000 0.113 0.000 1.601 104 A HN 0.271 nan 8.150 nan 0.000 0.398 105 R N 0.863 121.388 120.500 0.041 0.000 2.075 105 R HA -0.042 4.298 4.340 0.000 0.000 0.226 105 R C 1.241 177.547 176.300 0.009 0.000 1.114 105 R CA 1.679 57.794 56.100 0.025 0.000 0.972 105 R CB -0.073 30.236 30.300 0.014 0.000 0.869 105 R HN 0.650 nan 8.270 nan 0.000 0.437 106 Q N 0.359 120.155 119.800 -0.007 0.000 2.465 106 Q HA 0.221 4.561 4.340 0.000 0.000 0.361 106 Q C -1.174 174.791 176.000 -0.059 0.000 0.957 106 Q CA -0.346 55.442 55.803 -0.026 0.000 1.065 106 Q CB 0.519 29.243 28.738 -0.024 0.000 1.274 106 Q HN 0.062 nan 8.270 nan 0.000 0.421 107 N N 1.426 120.083 118.700 -0.071 0.000 2.609 107 N HA 0.053 4.793 4.740 0.000 0.000 0.268 107 N C -0.450 174.979 175.510 -0.136 0.000 1.106 107 N CA -0.133 52.812 53.050 -0.175 0.000 0.823 107 N CB 2.034 40.318 38.487 -0.340 0.000 1.263 107 N HN 0.288 nan 8.380 nan 0.000 0.533 108 E N 1.786 121.934 120.200 -0.086 0.000 1.987 108 E HA -0.037 4.313 4.350 0.000 0.000 0.200 108 E C -0.305 176.291 176.600 -0.007 0.000 0.990 108 E CA 1.340 57.716 56.400 -0.039 0.000 0.859 108 E CB 0.074 29.764 29.700 -0.016 0.000 0.805 108 E HN 0.396 nan 8.360 nan 0.000 0.499 109 W N -0.488 120.712 121.300 -0.166 0.000 2.150 109 W HA 0.298 4.958 4.660 0.000 0.000 0.341 109 W C -0.385 176.090 176.519 -0.072 0.000 1.276 109 W CA -0.028 57.248 57.345 -0.115 0.000 1.238 109 W CB 0.149 29.455 29.460 -0.258 0.000 1.128 109 W HN 0.050 nan 8.180 nan 0.000 0.581 110 F N 1.659 121.701 119.950 0.152 0.000 2.522 110 F HA 0.479 5.006 4.527 0.000 0.000 0.324 110 F C 0.333 176.357 175.800 0.373 0.000 1.077 110 F CA -0.961 57.144 58.000 0.175 0.000 0.944 110 F CB 1.216 40.243 39.000 0.046 0.000 1.175 110 F HN -0.003 nan 8.300 nan 0.000 0.468 111 L N 3.299 124.744 121.223 0.370 0.000 3.431 111 L HA 0.378 4.718 4.340 0.000 0.000 0.316 111 L C -0.526 176.470 176.870 0.210 0.000 1.305 111 L CA 0.021 55.028 54.840 0.279 0.000 0.995 111 L CB 0.106 42.273 42.059 0.179 0.000 1.411 111 L HN 0.437 nan 8.230 nan 0.000 0.610 112 I N 0.647 121.368 120.570 0.251 0.000 2.752 112 I HA -0.124 4.046 4.170 0.000 0.000 0.289 112 I C 0.533 176.733 176.117 0.138 0.000 1.197 112 I CA 0.092 61.505 61.300 0.188 0.000 1.432 112 I CB 0.020 38.147 38.000 0.212 0.000 1.359 112 I HN 0.290 nan 8.210 nan 0.000 0.571 113 N N 4.550 123.309 118.700 0.099 0.000 2.416 113 N HA -0.068 4.672 4.740 0.000 0.000 0.246 113 N C 0.763 176.309 175.510 0.059 0.000 1.260 113 N CA -0.008 53.082 53.050 0.067 0.000 0.897 113 N CB 0.299 38.816 38.487 0.050 0.000 1.110 113 N HN 0.573 nan 8.380 nan 0.000 0.439 114 Q N 0.578 120.400 119.800 0.036 0.000 2.561 114 Q HA -0.164 4.176 4.340 0.000 0.000 0.217 114 Q C -0.318 175.700 176.000 0.029 0.000 0.980 114 Q CA 0.912 56.733 55.803 0.031 0.000 0.927 114 Q CB 0.043 28.786 28.738 0.008 0.000 0.980 114 Q HN 0.682 nan 8.270 nan 0.000 0.525 115 E N -0.752 119.466 120.200 0.031 0.000 2.542 115 E HA 0.288 4.638 4.350 0.000 0.000 0.224 115 E C -0.671 175.950 176.600 0.035 0.000 1.110 115 E CA -0.345 56.071 56.400 0.027 0.000 1.350 115 E CB 0.834 30.547 29.700 0.021 0.000 1.302 115 E HN -0.059 nan 8.360 nan 0.000 0.435 119 L N 0.439 121.682 121.223 0.032 0.000 2.447 119 L HA 0.292 4.632 4.340 0.000 0.000 0.225 119 L C 1.657 178.554 176.870 0.045 0.000 1.148 119 L CA 2.606 57.467 54.840 0.035 0.000 0.808 119 L CB -0.047 42.033 42.059 0.035 0.000 0.928 119 L HN 0.871 nan 8.230 nan 0.000 0.448 120 A N -3.146 119.706 122.820 0.053 0.000 2.710 120 A HA 0.464 4.784 4.320 0.000 0.000 0.212 120 A C 1.706 179.327 177.584 0.063 0.000 1.358 120 A CA 0.309 52.389 52.037 0.073 0.000 1.048 120 A CB -0.729 18.334 19.000 0.105 0.000 1.345 120 A HN 0.333 nan 8.150 nan 0.000 0.583 121 G N 0.648 109.472 108.800 0.040 0.000 2.733 121 G HA2 -0.088 3.872 3.960 0.000 0.000 0.213 121 G HA3 -0.088 3.872 3.960 0.000 0.000 0.213 121 G C 1.208 176.110 174.900 0.003 0.000 1.351 121 G CA 0.597 45.706 45.100 0.015 0.000 0.853 121 G HN 0.377 nan 8.290 nan 0.000 0.590 122 R N 0.034 120.538 120.500 0.006 0.000 2.357 122 R HA 0.133 4.473 4.340 0.000 0.000 0.202 122 R C 2.072 178.377 176.300 0.009 0.000 1.047 122 R CA 0.262 56.364 56.100 0.003 0.000 1.034 122 R CB -0.200 30.103 30.300 0.004 0.000 0.875 122 R HN 0.445 nan 8.270 nan 0.000 0.473 123 I N -0.861 119.720 120.570 0.018 0.000 3.339 123 I HA -0.038 4.132 4.170 0.000 0.000 0.285 123 I C 1.109 177.247 176.117 0.034 0.000 1.201 123 I CA 0.767 62.082 61.300 0.025 0.000 1.434 123 I CB 0.460 38.478 38.000 0.031 0.000 1.152 123 I HN 0.038 nan 8.210 nan 0.000 0.443 124 L N -0.051 121.199 121.223 0.046 0.000 3.524 124 L HA 0.410 4.750 4.340 0.000 0.000 0.337 124 L C 0.548 177.454 176.870 0.060 0.000 1.330 124 L CA -0.228 54.658 54.840 0.076 0.000 0.966 124 L CB 0.879 43.011 42.059 0.121 0.000 1.395 124 L HN 0.143 nan 8.230 nan 0.000 0.616 125 G N 0.282 109.058 108.800 -0.040 0.000 2.890 125 G HA2 0.227 4.187 3.960 0.000 0.000 0.199 125 G HA3 0.227 4.187 3.960 0.000 0.000 0.199 125 G C -1.821 172.993 174.900 -0.144 0.000 1.729 125 G CA 0.157 45.136 45.100 -0.203 0.000 0.767 125 G HN -0.043 nan 8.290 nan 0.000 0.804 126 P HA -0.030 nan 4.420 nan 0.000 0.227 126 P C 1.364 178.654 177.300 -0.017 0.000 1.145 126 P CA 1.688 64.775 63.100 -0.021 0.000 0.769 126 P CB 0.038 31.734 31.700 -0.007 0.000 0.769 127 A N -0.174 122.633 122.820 -0.022 0.000 2.067 127 A HA 0.031 4.351 4.320 0.000 0.000 0.217 127 A C 1.536 179.115 177.584 -0.008 0.000 1.156 127 A CA 0.161 52.193 52.037 -0.010 0.000 0.683 127 A CB -0.948 18.050 19.000 -0.003 0.000 0.808 127 A HN 0.173 nan 8.150 nan 0.000 0.455 128 L N 1.148 122.363 121.223 -0.015 0.000 2.451 128 L HA 0.145 4.485 4.340 0.000 0.000 0.272 128 L C 1.804 178.670 176.870 -0.007 0.000 1.258 128 L CA -0.284 54.551 54.840 -0.009 0.000 1.132 128 L CB -0.274 41.776 42.059 -0.014 0.000 1.361 128 L HN 0.375 nan 8.230 nan 0.000 0.438 129 G N 3.603 112.401 108.800 -0.002 0.000 2.511 129 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 129 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 129 G C -0.123 174.777 174.900 -0.001 0.000 1.218 129 G CA 0.713 45.813 45.100 -0.000 0.000 0.788 129 G HN 0.538 nan 8.290 nan 0.000 0.560 130 P HA -0.117 nan 4.420 nan 0.000 0.213 130 P C 1.562 178.858 177.300 -0.007 0.000 1.170 130 P CA 1.211 64.308 63.100 -0.004 0.000 0.898 130 P CB -0.228 31.471 31.700 -0.003 0.000 0.787 131 R N -0.760 119.735 120.500 -0.009 0.000 2.120 131 R HA 0.088 4.428 4.340 0.000 0.000 0.234 131 R C 1.397 177.676 176.300 -0.035 0.000 1.123 131 R CA 0.853 56.942 56.100 -0.019 0.000 0.975 131 R CB -1.093 29.200 30.300 -0.012 0.000 0.866 131 R HN 0.286 nan 8.270 nan 0.000 0.446 132 G N 2.090 110.877 108.800 -0.022 0.000 2.370 132 G HA2 -0.301 3.659 3.960 0.000 0.000 0.295 132 G HA3 -0.301 3.659 3.960 0.000 0.000 0.295 132 G C -0.618 174.241 174.900 -0.069 0.000 1.045 132 G CA 0.199 45.300 45.100 0.003 0.000 1.199 132 G HN 0.275 nan 8.290 nan 0.000 0.513 133 K N -0.611 119.698 120.400 -0.151 0.000 2.238 133 K HA 0.906 5.226 4.320 0.000 0.000 0.239 133 K C -0.014 176.312 176.600 -0.456 0.000 0.987 133 K CA -0.757 55.239 56.287 -0.484 0.000 0.857 133 K CB 1.627 33.898 32.500 -0.381 0.000 1.154 133 K HN 0.582 nan 8.250 nan 0.000 0.439 134 F N -1.775 117.838 119.950 -0.561 0.000 2.807 134 F HA 0.466 4.993 4.527 0.000 0.000 0.316 134 F C -3.073 172.443 175.800 -0.474 0.000 1.162 134 F CA -2.386 55.344 58.000 -0.450 0.000 0.910 134 F CB 0.364 39.220 39.000 -0.240 0.000 1.314 134 F HN 0.276 nan 8.300 nan 0.000 0.454 135 P HA 0.391 nan 4.420 nan 0.000 0.294 135 P C -1.135 176.313 177.300 0.246 0.000 1.294 135 P CA -0.196 62.953 63.100 0.083 0.000 0.827 135 P CB 1.924 33.662 31.700 0.063 0.000 0.992 136 T N 0.033 114.766 114.554 0.298 0.000 2.908 136 T HA 0.624 4.974 4.350 0.000 0.000 0.290 136 T C -2.192 172.661 174.700 0.255 0.000 1.034 136 T CA -2.057 60.237 62.100 0.324 0.000 1.010 136 T CB 1.230 70.388 68.868 0.484 0.000 1.068 136 T HN 0.242 nan 8.240 nan 0.000 0.481 137 P HA 0.444 nan 4.420 nan 0.000 0.296 137 P C -0.709 176.616 177.300 0.042 0.000 1.295 137 P CA -0.582 62.574 63.100 0.093 0.000 0.754 137 P CB 0.589 32.320 31.700 0.052 0.000 1.311 138 L N -2.802 118.349 121.223 -0.119 0.000 2.341 138 L HA 0.513 4.853 4.340 0.000 0.000 0.254 138 L C -2.366 174.226 176.870 -0.464 0.000 1.040 138 L CA -2.347 52.227 54.840 -0.443 0.000 0.837 138 L CB 1.219 43.099 42.059 -0.297 0.000 1.425 138 L HN 0.184 nan 8.230 nan 0.000 0.414 139 P HA 0.111 nan 4.420 nan 0.000 0.272 139 P C -1.089 176.071 177.300 -0.233 0.000 1.254 139 P CA -0.460 62.407 63.100 -0.389 0.000 0.795 139 P CB 0.327 31.782 31.700 -0.407 0.000 1.022 140 N N 0.730 119.341 118.700 -0.147 0.000 2.868 140 N HA 0.164 4.904 4.740 0.000 0.000 0.252 140 N C -0.497 174.960 175.510 -0.088 0.000 1.130 140 N CA 0.102 53.092 53.050 -0.101 0.000 1.026 140 N CB -0.181 38.265 38.487 -0.068 0.000 1.335 140 N HN 0.445 nan 8.380 nan 0.000 0.516 141 T N -3.673 110.822 114.554 -0.097 0.000 2.916 141 T HA 0.515 4.865 4.350 0.000 0.000 0.305 141 T C 0.725 175.380 174.700 -0.075 0.000 1.119 141 T CA -0.943 61.109 62.100 -0.080 0.000 1.008 141 T CB 1.841 70.659 68.868 -0.084 0.000 1.129 141 T HN 0.108 nan 8.240 nan 0.000 0.480 142 A N 1.188 123.969 122.820 -0.065 0.000 2.255 142 A HA 0.246 4.566 4.320 0.000 0.000 0.206 142 A C 0.234 177.770 177.584 -0.079 0.000 1.193 142 A CA 0.301 52.301 52.037 -0.063 0.000 0.794 142 A CB -0.529 18.438 19.000 -0.054 0.000 0.794 142 A HN 0.814 nan 8.150 nan 0.000 0.481 143 D N -0.014 120.333 120.400 -0.089 0.000 2.649 143 D HA 0.453 5.093 4.640 0.000 0.000 0.249 143 D C -1.021 175.227 176.300 -0.086 0.000 1.112 143 D CA -0.194 53.737 54.000 -0.114 0.000 0.850 143 D CB 1.715 42.432 40.800 -0.137 0.000 1.399 143 D HN -0.042 nan 8.370 nan 0.000 0.503 144 I N 1.627 122.155 120.570 -0.069 0.000 2.466 144 I HA 0.238 4.408 4.170 0.000 0.000 0.279 144 I C 0.405 176.543 176.117 0.035 0.000 1.033 144 I CA -0.286 61.007 61.300 -0.012 0.000 1.123 144 I CB 0.845 38.847 38.000 0.003 0.000 1.237 144 I HN 0.288 nan 8.210 nan 0.000 0.460 145 S N 3.244 118.981 115.700 0.061 0.000 4.696 145 S HA -0.039 4.431 4.470 0.000 0.000 0.185 145 S C 1.355 176.015 174.600 0.101 0.000 1.139 145 S CA -0.174 58.091 58.200 0.108 0.000 1.227 145 S CB 0.382 63.670 63.200 0.147 0.000 1.682 145 S HN 0.574 nan 8.310 nan 0.000 0.551 146 E N 1.400 121.653 120.200 0.088 0.000 2.204 146 E HA -0.089 4.261 4.350 0.000 0.000 0.195 146 E C 1.479 178.141 176.600 0.104 0.000 0.990 146 E CA 1.250 57.700 56.400 0.082 0.000 0.821 146 E CB -0.384 29.357 29.700 0.068 0.000 0.750 146 E HN 0.554 nan 8.360 nan 0.000 0.477 147 Y N 0.431 120.712 120.300 -0.032 0.000 2.333 147 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 147 Y C 1.715 177.587 175.900 -0.048 0.000 1.144 147 Y CA 1.309 59.363 58.100 -0.078 0.000 1.228 147 Y CB -0.116 38.251 38.460 -0.155 0.000 0.985 147 Y HN 0.101 nan 8.280 nan 0.000 0.542 148 I N -0.271 120.308 120.570 0.015 0.000 2.226 148 I HA -0.341 3.829 4.170 0.000 0.000 0.245 148 I C 2.051 178.154 176.117 -0.024 0.000 1.100 148 I CA 1.355 62.651 61.300 -0.006 0.000 1.374 148 I CB -0.438 37.585 38.000 0.038 0.000 1.057 148 I HN 0.216 nan 8.210 nan 0.000 0.413 149 N N 0.883 119.573 118.700 -0.017 0.000 2.171 149 N HA -0.139 4.601 4.740 0.000 0.000 0.184 149 N C 1.561 177.032 175.510 -0.065 0.000 1.021 149 N CA 0.869 53.900 53.050 -0.032 0.000 0.854 149 N CB -0.237 38.243 38.487 -0.010 0.000 0.994 149 N HN 0.268 nan 8.380 nan 0.000 0.426 150 R N -0.294 120.170 120.500 -0.060 0.000 3.907 150 R HA 0.034 4.374 4.340 0.000 0.000 0.241 150 R C -0.152 176.102 176.300 -0.076 0.000 1.784 150 R CA 0.070 56.129 56.100 -0.069 0.000 1.509 150 R CB -0.254 30.047 30.300 0.001 0.000 1.275 150 R HN 0.074 nan 8.270 nan 0.000 0.642 151 F N -1.870 117.810 119.950 -0.451 0.000 2.801 151 F HA 0.194 4.721 4.527 0.000 0.000 0.381 151 F C 1.194 176.615 175.800 -0.632 0.000 0.861 151 F CA -0.066 57.575 58.000 -0.598 0.000 1.039 151 F CB 0.424 39.127 39.000 -0.493 0.000 1.041 151 F HN -0.099 nan 8.300 nan 0.000 0.596 152 K N 0.850 121.084 120.400 -0.277 0.000 2.021 152 K HA -0.043 4.277 4.320 0.000 0.000 0.205 152 K C 1.795 178.165 176.600 -0.384 0.000 1.047 152 K CA 1.528 57.652 56.287 -0.273 0.000 0.943 152 K CB -0.208 32.214 32.500 -0.129 0.000 0.725 152 K HN 0.222 nan 8.250 nan 0.000 0.439 153 R N 1.279 121.601 120.500 -0.298 0.000 2.341 153 R HA 0.058 4.398 4.340 0.000 0.000 0.213 153 R C 0.676 176.770 176.300 -0.342 0.000 1.082 153 R CA 0.366 56.325 56.100 -0.236 0.000 1.017 153 R CB -0.353 29.861 30.300 -0.142 0.000 0.860 153 R HN -0.101 nan 8.270 nan 0.000 0.473 154 S N 0.724 116.015 115.700 -0.682 0.000 2.641 154 S HA 0.248 4.718 4.470 0.000 0.000 0.251 154 S C 0.201 174.442 174.600 -0.599 0.000 1.332 154 S CA -0.091 57.572 58.200 -0.894 0.000 0.968 154 S CB 1.263 63.293 63.200 -1.950 0.000 0.987 154 S HN 0.285 nan 8.310 nan 0.000 0.587 155 V N -0.068 119.750 119.914 -0.160 0.000 2.612 155 V HA 0.733 4.853 4.120 0.000 0.000 0.301 155 V C -1.027 175.459 176.094 0.654 0.000 1.059 155 V CA -0.889 61.612 62.300 0.336 0.000 0.886 155 V CB 1.155 33.155 31.823 0.296 0.000 1.007 155 V HN 0.582 nan 8.190 nan 0.000 0.426 156 L N 4.838 126.415 121.223 0.591 0.000 2.330 156 L HA 0.857 5.197 4.340 0.000 0.000 0.271 156 L C -0.304 176.592 176.870 0.043 0.000 1.013 156 L CA -0.378 54.514 54.840 0.085 0.000 0.816 156 L CB 2.299 43.937 42.059 -0.702 0.000 1.287 156 L HN 0.614 nan 8.230 nan 0.000 0.435 157 V N 5.180 125.108 119.914 0.025 0.000 2.250 157 V HA 0.300 4.420 4.120 0.000 0.000 0.268 157 V C -0.242 175.860 176.094 0.015 0.000 1.043 157 V CA -1.036 61.290 62.300 0.044 0.000 0.814 157 V CB 0.498 32.367 31.823 0.076 0.000 1.072 157 V HN 0.740 nan 8.190 nan 0.000 0.451 158 K N 1.838 122.229 120.400 -0.015 0.000 2.485 158 K HA 0.131 4.451 4.320 0.000 0.000 0.277 158 K C 0.287 176.902 176.600 0.025 0.000 0.990 158 K CA 0.008 56.296 56.287 0.001 0.000 0.994 158 K CB 0.275 32.756 32.500 -0.031 0.000 0.906 158 K HN 0.613 nan 8.250 nan 0.000 0.488 159 T N -0.717 113.864 114.554 0.046 0.000 2.882 159 T HA 0.420 4.770 4.350 0.000 0.000 0.287 159 T C 0.271 174.983 174.700 0.021 0.000 0.992 159 T CA -0.544 61.575 62.100 0.032 0.000 1.076 159 T CB 2.123 71.007 68.868 0.026 0.000 0.961 159 T HN 0.852 nan 8.240 nan 0.000 0.490 160 K N 0.917 121.324 120.400 0.011 0.000 2.475 160 K HA 0.153 4.473 4.320 0.000 0.000 0.304 160 K C -1.297 175.304 176.600 0.001 0.000 2.145 160 K CA 0.277 56.566 56.287 0.004 0.000 1.121 160 K CB 0.306 32.804 32.500 -0.004 0.000 3.238 160 K HN 0.713 nan 8.250 nan 0.000 0.873 161 D N 1.333 121.727 120.400 -0.010 0.000 3.888 161 D HA 0.124 4.764 4.640 0.000 0.000 0.271 161 D C -1.336 174.943 176.300 -0.036 0.000 1.399 161 D CA -0.275 53.718 54.000 -0.012 0.000 0.775 161 D CB -0.105 40.692 40.800 -0.005 0.000 1.356 161 D HN 0.291 nan 8.370 nan 0.000 0.753 162 Q N 1.212 120.973 119.800 -0.066 0.000 2.321 162 Q HA 0.416 4.756 4.340 0.000 0.000 0.270 162 Q C -2.493 173.363 176.000 -0.240 0.000 1.032 162 Q CA -1.860 53.872 55.803 -0.118 0.000 0.784 162 Q CB 3.055 31.730 28.738 -0.104 0.000 1.264 162 Q HN 0.037 nan 8.270 nan 0.000 0.448 163 P HA -0.059 nan 4.420 nan 0.000 0.241 163 P C -1.247 175.531 177.300 -0.869 0.000 1.760 163 P CA 0.321 63.063 63.100 -0.598 0.000 1.081 163 P CB -0.070 31.489 31.700 -0.234 0.000 1.975 164 Q N 0.160 119.374 119.800 -0.976 0.000 2.518 164 Q HA 0.158 4.498 4.340 0.000 0.000 0.254 164 Q C -1.435 174.373 176.000 -0.320 0.000 0.962 164 Q CA -0.849 54.597 55.803 -0.595 0.000 0.982 164 Q CB 0.469 29.039 28.738 -0.279 0.000 1.516 164 Q HN -0.115 nan 8.270 nan 0.000 0.426 165 V N 2.803 122.663 119.914 -0.090 0.000 2.157 165 V HA 0.014 4.134 4.120 0.000 0.000 0.241 165 V C 0.327 176.452 176.094 0.051 0.000 1.349 165 V CA 0.266 62.611 62.300 0.076 0.000 1.319 165 V CB -0.604 31.336 31.823 0.196 0.000 1.421 165 V HN 0.593 nan 8.190 nan 0.000 0.501 166 Q N 2.444 122.258 119.800 0.024 0.000 2.286 166 Q HA 0.246 4.586 4.340 0.000 0.000 0.265 166 Q C -0.447 175.610 176.000 0.094 0.000 1.080 166 Q CA -0.016 55.818 55.803 0.051 0.000 0.906 166 Q CB 1.125 29.888 28.738 0.042 0.000 1.227 166 Q HN 0.567 nan 8.270 nan 0.000 0.409 167 V N 4.834 124.808 119.914 0.099 0.000 2.315 167 V HA 0.174 4.294 4.120 0.000 0.000 0.265 167 V C -0.282 175.893 176.094 0.136 0.000 1.019 167 V CA -0.679 61.695 62.300 0.123 0.000 0.824 167 V CB -0.388 31.491 31.823 0.093 0.000 1.072 167 V HN 0.644 nan 8.190 nan 0.000 0.448 168 F N 2.765 122.748 119.950 0.056 0.000 2.589 168 F HA 0.208 4.735 4.527 0.000 0.000 0.352 168 F C 1.026 176.855 175.800 0.048 0.000 1.168 168 F CA 0.878 58.910 58.000 0.052 0.000 1.353 168 F CB 0.938 39.979 39.000 0.068 0.000 1.116 168 F HN 0.393 nan 8.300 nan 0.000 0.608 169 I N 1.252 121.840 120.570 0.030 0.000 5.157 169 I HA 0.379 4.549 4.170 0.000 0.000 0.350 169 I C 0.366 176.528 176.117 0.076 0.000 1.233 169 I CA 1.092 62.437 61.300 0.074 0.000 1.476 169 I CB 0.417 38.409 38.000 -0.012 0.000 1.619 169 I HN 0.751 nan 8.210 nan 0.000 0.557 170 G N -0.035 108.756 108.800 -0.014 0.000 2.341 170 G HA2 0.270 4.230 3.960 0.000 0.000 0.059 170 G HA3 0.270 4.230 3.960 0.000 0.000 0.059 170 G C -0.127 174.753 174.900 -0.033 0.000 0.897 170 G CA 0.584 45.728 45.100 0.072 0.000 1.142 170 G HN 0.437 nan 8.290 nan 0.000 0.433 171 T N -2.129 112.404 114.554 -0.035 0.000 2.570 171 T HA 0.683 5.033 4.350 0.000 0.000 0.239 171 T C -1.220 173.451 174.700 -0.048 0.000 0.829 171 T CA 0.638 62.716 62.100 -0.037 0.000 1.264 171 T CB 1.761 70.648 68.868 0.033 0.000 1.546 171 T HN 1.555 nan 8.240 nan 0.000 0.465 172 E N 0.671 120.858 120.200 -0.021 0.000 2.762 172 E HA 0.518 4.868 4.350 0.000 0.000 0.384 172 E C -1.960 174.634 176.600 -0.011 0.000 1.086 172 E CA -0.789 55.595 56.400 -0.026 0.000 0.769 172 E CB -0.228 29.445 29.700 -0.044 0.000 1.560 172 E HN 0.845 nan 8.360 nan 0.000 0.384 176 P HA -0.212 nan 4.420 nan 0.000 0.219 176 P C 0.268 177.558 177.300 -0.017 0.000 1.144 176 P CA 1.176 64.264 63.100 -0.020 0.000 0.806 176 P CB 0.308 31.992 31.700 -0.027 0.000 0.771 177 E N -1.003 119.188 120.200 -0.014 0.000 2.526 177 E HA -0.085 4.265 4.350 0.000 0.000 0.198 177 E C 0.887 177.483 176.600 -0.008 0.000 1.091 177 E CA 0.421 56.814 56.400 -0.011 0.000 0.880 177 E CB -1.085 28.609 29.700 -0.011 0.000 0.873 177 E HN 0.283 nan 8.360 nan 0.000 0.527 178 D N -0.087 120.309 120.400 -0.007 0.000 2.338 178 D HA -0.034 4.606 4.640 0.000 0.000 0.239 178 D C 0.400 176.699 176.300 -0.002 0.000 1.095 178 D CA 0.280 54.277 54.000 -0.004 0.000 0.888 178 D CB 0.160 40.958 40.800 -0.004 0.000 0.899 178 D HN 0.304 nan 8.370 nan 0.000 0.525 179 L N 0.274 121.496 121.223 -0.003 0.000 2.715 179 L HA 0.179 4.519 4.340 0.000 0.000 0.238 179 L C 2.065 178.937 176.870 0.003 0.000 1.212 179 L CA -0.318 54.523 54.840 0.001 0.000 1.017 179 L CB -0.174 41.884 42.059 -0.002 0.000 1.269 179 L HN -0.092 nan 8.230 nan 0.000 0.452 180 A N 0.336 123.158 122.820 0.003 0.000 2.019 180 A HA -0.173 4.147 4.320 0.000 0.000 0.219 180 A C 2.003 179.592 177.584 0.007 0.000 1.164 180 A CA 1.912 53.952 52.037 0.004 0.000 0.644 180 A CB -0.006 18.996 19.000 0.003 0.000 0.805 180 A HN 0.592 nan 8.150 nan 0.000 0.449 181 E N -3.170 117.036 120.200 0.009 0.000 2.318 181 E HA -0.050 4.300 4.350 0.000 0.000 0.180 181 E C 1.157 177.767 176.600 0.016 0.000 0.931 181 E CA 0.320 56.728 56.400 0.013 0.000 1.396 181 E CB -0.300 29.408 29.700 0.013 0.000 2.229 181 E HN 0.396 nan 8.360 nan 0.000 0.855 182 N N 1.296 120.004 118.700 0.014 0.000 2.106 182 N HA -0.079 4.661 4.740 0.000 0.000 0.188 182 N C 1.683 177.206 175.510 0.021 0.000 1.029 182 N CA 1.722 54.782 53.050 0.015 0.000 0.848 182 N CB 0.004 38.496 38.487 0.010 0.000 1.007 182 N HN 0.235 nan 8.380 nan 0.000 0.423 183 A N 0.995 123.825 122.820 0.018 0.000 2.015 183 A HA -0.029 4.291 4.320 0.000 0.000 0.219 183 A C 1.912 179.512 177.584 0.028 0.000 1.163 183 A CA 0.730 52.780 52.037 0.022 0.000 0.646 183 A CB -0.334 18.674 19.000 0.014 0.000 0.806 183 A HN 0.337 nan 8.150 nan 0.000 0.448 184 I N -0.809 119.775 120.570 0.024 0.000 3.251 184 I HA 0.008 4.178 4.170 0.000 0.000 0.277 184 I C 1.819 177.955 176.117 0.032 0.000 1.268 184 I CA 0.974 62.290 61.300 0.026 0.000 1.449 184 I CB -1.341 36.671 38.000 0.021 0.000 1.083 184 I HN 0.310 nan 8.210 nan 0.000 0.464 185 A N 0.105 122.945 122.820 0.034 0.000 2.708 185 A HA 0.496 4.816 4.320 0.000 0.000 0.293 185 A C 1.317 178.933 177.584 0.052 0.000 1.303 185 A CA 0.003 52.065 52.037 0.041 0.000 0.949 185 A CB -0.068 18.953 19.000 0.037 0.000 1.121 185 A HN 0.112 nan 8.150 nan 0.000 0.542 186 V N -1.533 118.414 119.914 0.056 0.000 4.197 186 V HA 0.124 4.244 4.120 0.000 0.000 0.176 186 V C 1.994 178.131 176.094 0.073 0.000 1.208 186 V CA 0.389 62.732 62.300 0.071 0.000 1.306 186 V CB -0.799 31.067 31.823 0.073 0.000 1.585 186 V HN 0.429 nan 8.190 nan 0.000 0.552 187 L N 0.551 121.813 121.223 0.065 0.000 2.022 187 L HA -0.004 4.336 4.340 0.000 0.000 0.204 187 L C 2.199 179.101 176.870 0.052 0.000 1.076 187 L CA 1.995 56.873 54.840 0.063 0.000 0.749 187 L CB -0.714 41.382 42.059 0.061 0.000 0.903 187 L HN 0.416 nan 8.230 nan 0.000 0.439 188 N N 0.172 118.898 118.700 0.044 0.000 2.205 188 N HA -0.191 4.549 4.740 0.000 0.000 0.186 188 N C 1.875 177.407 175.510 0.037 0.000 1.015 188 N CA 0.918 53.990 53.050 0.036 0.000 0.862 188 N CB -0.154 38.350 38.487 0.029 0.000 0.986 188 N HN 0.338 nan 8.380 nan 0.000 0.429 189 A N 1.942 124.788 122.820 0.043 0.000 1.865 189 A HA -0.093 4.227 4.320 0.000 0.000 0.217 189 A C 1.182 178.793 177.584 0.047 0.000 1.191 189 A CA 0.838 52.902 52.037 0.045 0.000 0.623 189 A CB -0.714 18.317 19.000 0.052 0.000 0.826 189 A HN 0.200 nan 8.150 nan 0.000 0.444 190 I N 0.440 121.042 120.570 0.053 0.000 2.725 190 I HA -0.011 4.159 4.170 0.000 0.000 0.296 190 I C 1.038 177.180 176.117 0.042 0.000 1.155 190 I CA 0.866 62.197 61.300 0.052 0.000 1.450 190 I CB -0.160 37.876 38.000 0.059 0.000 1.478 190 I HN 0.630 nan 8.210 nan 0.000 0.642 191 E N 3.918 124.140 120.200 0.036 0.000 2.439 191 E HA -0.011 4.339 4.350 0.000 0.000 0.185 191 E C 0.569 177.185 176.600 0.026 0.000 0.959 191 E CA 0.033 56.450 56.400 0.029 0.000 1.481 191 E CB 0.326 30.041 29.700 0.026 0.000 2.277 191 E HN 0.570 nan 8.360 nan 0.000 0.950 192 N N 0.342 119.060 118.700 0.029 0.000 2.234 192 N HA 0.145 4.885 4.740 0.000 0.000 0.227 192 N C 0.619 176.146 175.510 0.029 0.000 1.151 192 N CA 0.305 53.371 53.050 0.026 0.000 0.865 192 N CB 0.609 39.112 38.487 0.027 0.000 1.066 192 N HN -0.048 nan 8.380 nan 0.000 0.515 193 K N -0.534 119.885 120.400 0.032 0.000 2.638 193 K HA 0.509 4.829 4.320 0.000 0.000 0.207 193 K C 0.337 176.955 176.600 0.029 0.000 1.429 193 K CA 0.434 56.741 56.287 0.034 0.000 0.957 193 K CB -0.358 32.169 32.500 0.044 0.000 1.733 193 K HN 0.034 nan 8.250 nan 0.000 0.474 194 A N 1.154 123.993 122.820 0.032 0.000 2.307 194 A HA 0.355 4.675 4.320 0.000 0.000 0.271 194 A C -0.790 176.806 177.584 0.020 0.000 1.188 194 A CA 0.390 52.443 52.037 0.027 0.000 0.810 194 A CB 0.007 19.026 19.000 0.031 0.000 1.123 194 A HN 0.231 nan 8.150 nan 0.000 0.509 195 K N -0.234 120.176 120.400 0.016 0.000 2.562 195 K HA 0.494 4.814 4.320 0.000 0.000 0.206 195 K C -0.948 175.657 176.600 0.009 0.000 1.033 195 K CA -0.016 56.278 56.287 0.011 0.000 1.029 195 K CB 1.127 33.632 32.500 0.008 0.000 1.393 195 K HN 0.710 nan 8.250 nan 0.000 0.539 196 V N -1.919 118.001 119.914 0.010 0.000 3.206 196 V HA 0.686 4.806 4.120 0.000 0.000 0.305 196 V C -0.067 176.030 176.094 0.005 0.000 1.257 196 V CA -0.776 61.529 62.300 0.007 0.000 1.057 196 V CB 2.323 34.152 31.823 0.011 0.000 1.075 196 V HN 0.430 nan 8.190 nan 0.000 0.443 197 E N 0.046 120.246 120.200 0.000 0.000 2.097 197 E HA 0.208 4.558 4.350 0.000 0.000 0.231 197 E C 0.421 177.017 176.600 -0.005 0.000 1.073 197 E CA 1.103 57.503 56.400 -0.001 0.000 1.554 197 E CB 0.648 30.348 29.700 -0.000 0.000 3.728 197 E HN 1.288 nan 8.360 nan 0.000 1.007 198 T N -1.730 112.817 114.554 -0.011 0.000 2.618 198 T HA 0.299 4.649 4.350 0.000 0.000 0.286 198 T C -0.133 174.548 174.700 -0.032 0.000 1.027 198 T CA -0.127 61.962 62.100 -0.019 0.000 1.063 198 T CB 0.646 69.504 68.868 -0.016 0.000 1.440 198 T HN 0.398 nan 8.240 nan 0.000 0.505 199 N N -0.872 117.805 118.700 -0.039 0.000 2.765 199 N HA -0.197 4.543 4.740 0.000 0.000 0.248 199 N C 0.207 175.659 175.510 -0.097 0.000 1.063 199 N CA 0.219 53.236 53.050 -0.054 0.000 0.862 199 N CB -1.487 36.974 38.487 -0.043 0.000 1.145 199 N HN 0.619 nan 8.380 nan 0.000 0.581 200 L N 1.650 122.802 121.223 -0.118 0.000 2.464 200 L HA 0.248 4.588 4.340 0.000 0.000 0.264 200 L C 1.279 178.018 176.870 -0.219 0.000 1.199 200 L CA 0.191 54.891 54.840 -0.232 0.000 0.818 200 L CB 0.796 42.706 42.059 -0.249 0.000 1.102 200 L HN 0.228 nan 8.230 nan 0.000 0.473 201 R N 1.295 121.596 120.500 -0.331 0.000 3.255 201 R HA -0.044 4.296 4.340 0.000 0.000 0.268 201 R C 0.130 176.420 176.300 -0.017 0.000 1.121 201 R CA -0.243 55.771 56.100 -0.143 0.000 1.133 201 R CB 0.126 30.368 30.300 -0.097 0.000 1.038 201 R HN 0.730 nan 8.270 nan 0.000 0.523 202 N N -0.353 118.403 118.700 0.094 0.000 2.267 202 N HA 0.065 4.805 4.740 0.000 0.000 0.226 202 N C -0.506 175.107 175.510 0.172 0.000 1.314 202 N CA 0.505 53.613 53.050 0.097 0.000 0.887 202 N CB 0.269 38.827 38.487 0.119 0.000 1.120 202 N HN 0.293 nan 8.380 nan 0.000 0.440 203 I N 0.813 121.400 120.570 0.028 0.000 2.433 203 I HA 0.330 4.500 4.170 0.000 0.000 0.292 203 I C -1.006 175.096 176.117 -0.025 0.000 1.001 203 I CA -0.620 60.740 61.300 0.100 0.000 1.119 203 I CB 0.847 38.871 38.000 0.041 0.000 1.289 203 I HN 0.340 nan 8.210 nan 0.000 0.438 204 Y N 4.676 125.018 120.300 0.070 0.000 2.570 204 Y HA 0.756 5.306 4.550 0.000 0.000 0.345 204 Y C -0.061 175.860 175.900 0.036 0.000 1.014 204 Y CA -0.931 57.197 58.100 0.048 0.000 1.063 204 Y CB 2.225 40.712 38.460 0.045 0.000 1.272 204 Y HN 0.309 nan 8.280 nan 0.000 0.477 205 V N -0.773 119.251 119.914 0.184 0.000 3.188 205 V HA 0.910 5.030 4.120 0.000 0.000 0.305 205 V C -1.229 174.923 176.094 0.097 0.000 1.232 205 V CA -1.296 61.068 62.300 0.106 0.000 1.043 205 V CB 2.302 34.161 31.823 0.060 0.000 1.068 205 V HN 0.906 nan 8.190 nan 0.000 0.439 206 K N -0.300 120.138 120.400 0.063 0.000 2.670 206 K HA 0.678 4.998 4.320 0.000 0.000 0.289 206 K C -0.494 176.129 176.600 0.038 0.000 1.045 206 K CA -0.219 56.103 56.287 0.058 0.000 0.834 206 K CB 1.345 33.878 32.500 0.055 0.000 1.531 206 K HN 1.049 nan 8.250 nan 0.000 0.376 207 T N -1.331 113.250 114.554 0.045 0.000 2.852 207 T HA 0.349 4.699 4.350 0.000 0.000 0.281 207 T C 0.448 175.156 174.700 0.013 0.000 0.993 207 T CA -0.455 61.665 62.100 0.034 0.000 0.933 207 T CB 0.969 69.880 68.868 0.072 0.000 1.187 207 T HN 0.518 nan 8.240 nan 0.000 0.559 211 K N -0.469 119.935 120.400 0.007 0.000 1.956 211 K HA 0.826 5.146 4.320 0.000 0.000 0.245 211 K C -1.076 175.535 176.600 0.018 0.000 1.015 211 K CA -0.278 56.004 56.287 -0.009 0.000 0.864 211 K CB 2.116 34.584 32.500 -0.053 0.000 1.570 211 K HN 0.633 nan 8.250 nan 0.000 0.577 212 A N 0.640 123.473 122.820 0.022 0.000 2.475 212 A HA 0.660 4.980 4.320 0.000 0.000 0.301 212 A C -0.718 176.905 177.584 0.066 0.000 1.059 212 A CA -0.599 51.469 52.037 0.051 0.000 0.710 212 A CB 1.149 20.181 19.000 0.055 0.000 1.288 212 A HN 0.303 nan 8.150 nan 0.000 0.408 213 V N 0.577 120.542 119.914 0.085 0.000 3.770 213 V HA 0.689 4.809 4.120 0.000 0.000 0.288 213 V C 0.050 176.194 176.094 0.082 0.000 1.291 213 V CA -0.769 61.577 62.300 0.077 0.000 0.948 213 V CB 1.161 33.027 31.823 0.072 0.000 1.269 213 V HN 0.943 nan 8.190 nan 0.000 0.469 214 K N -1.077 119.344 120.400 0.034 0.000 2.522 214 K HA 0.776 5.096 4.320 0.000 0.000 0.275 214 K C -1.506 175.067 176.600 -0.045 0.000 1.006 214 K CA -0.583 55.684 56.287 -0.033 0.000 0.890 214 K CB 2.402 34.857 32.500 -0.075 0.000 1.475 214 K HN 0.384 nan 8.250 nan 0.000 0.441 215 V N -0.096 119.758 119.914 -0.101 0.000 3.344 215 V HA 0.585 4.705 4.120 0.000 0.000 0.301 215 V C -0.646 175.401 176.094 -0.079 0.000 1.286 215 V CA -0.945 61.316 62.300 -0.065 0.000 1.028 215 V CB 1.633 33.428 31.823 -0.047 0.000 1.223 215 V HN 0.656 nan 8.190 nan 0.000 0.478 216 K N -0.650 119.716 120.400 -0.056 0.000 2.522 216 K HA 0.535 4.855 4.320 0.000 0.000 0.275 216 K C -0.930 175.647 176.600 -0.038 0.000 1.006 216 K CA -0.913 55.344 56.287 -0.050 0.000 0.890 216 K CB 2.963 35.443 32.500 -0.034 0.000 1.475 216 K HN 0.572 nan 8.250 nan 0.000 0.441 217 R N 0.000 120.480 120.500 -0.034 0.000 2.786 217 R HA 0.000 4.340 4.340 0.000 0.000 0.208 217 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 217 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535