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 1vor_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 0.017 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 0.234 4.574 4.340 0.000 0.000 0.212 2 L C 1.165 178.043 176.870 0.013 0.000 1.080 2 L CA 1.657 56.509 54.840 0.020 0.000 0.754 2 L CB -0.599 41.479 42.059 0.032 0.000 0.893 2 L HN 0.832 nan 8.230 nan 0.000 0.433 3 A N -0.880 121.949 122.820 0.015 0.000 2.544 3 A HA 0.423 4.743 4.320 0.000 0.000 0.291 3 A C -1.342 176.249 177.584 0.012 0.000 1.055 3 A CA -0.598 51.445 52.037 0.010 0.000 0.651 3 A CB 0.360 19.365 19.000 0.008 0.000 1.296 3 A HN 0.190 nan 8.150 nan 0.000 0.431 4 D N 0.577 120.982 120.400 0.009 0.000 2.325 4 D HA 0.268 4.908 4.640 0.000 0.000 0.262 4 D C 0.974 177.280 176.300 0.010 0.000 1.263 4 D CA 0.225 54.230 54.000 0.009 0.000 1.020 4 D CB 0.304 41.108 40.800 0.007 0.000 1.117 4 D HN 0.517 nan 8.370 nan 0.000 0.545 5 K N -0.648 119.758 120.400 0.010 0.000 2.020 5 K HA -0.171 4.149 4.320 0.000 0.000 0.212 5 K C 0.425 177.029 176.600 0.008 0.000 1.050 5 K CA 1.486 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 0.896 121.099 120.200 0.005 0.000 2.053 6 E HA -0.024 4.326 4.350 0.000 0.000 0.297 6 E C 0.388 176.990 176.600 0.003 0.000 1.173 6 E CA 0.001 56.403 56.400 0.003 0.000 1.219 6 E CB 0.149 29.850 29.700 0.001 0.000 1.103 6 E HN 0.292 nan 8.360 nan 0.000 0.476 7 S N 0.436 116.139 115.700 0.005 0.000 3.019 7 S HA 0.086 4.556 4.470 0.000 0.000 0.258 7 S C 0.980 175.584 174.600 0.006 0.000 1.082 7 S CA -0.421 57.783 58.200 0.006 0.000 0.836 7 S CB -0.016 63.190 63.200 0.010 0.000 0.834 7 S HN 0.301 nan 8.310 nan 0.000 0.457 8 L N 2.414 123.641 121.223 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 -0.001 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 2.045 178.157 176.117 -0.007 0.000 1.054 9 I CA 0.588 61.885 61.300 -0.006 0.000 1.456 9 I CB 0.077 38.074 38.000 -0.005 0.000 1.297 9 I HN 0.251 nan 8.210 nan 0.000 0.448 10 E N 1.047 121.244 120.200 -0.005 0.000 2.476 10 E HA 0.045 4.395 4.350 0.000 0.000 0.191 10 E C 1.602 178.204 176.600 0.003 0.000 1.064 10 E CA 0.394 56.792 56.400 -0.003 0.000 0.866 10 E CB 0.302 30.002 29.700 -0.001 0.000 0.952 10 E HN 0.468 nan 8.360 nan 0.000 0.492 11 A N 0.341 123.163 122.820 0.002 0.000 1.881 11 A HA 0.153 4.473 4.320 0.000 0.000 0.210 11 A C 1.032 178.621 177.584 0.008 0.000 1.239 11 A CA 0.332 52.374 52.037 0.009 0.000 0.629 11 A CB 0.256 19.262 19.000 0.011 0.000 0.906 11 A HN 0.221 nan 8.150 nan 0.000 0.460 12 L N -0.064 121.157 121.223 -0.003 0.000 2.502 12 L HA 0.484 4.824 4.340 0.000 0.000 0.247 12 L C -0.424 176.430 176.870 -0.027 0.000 1.180 12 L CA -0.118 54.713 54.840 -0.016 0.000 0.956 12 L CB 0.478 42.524 42.059 -0.022 0.000 1.282 12 L HN 0.334 nan 8.230 nan 0.000 0.470 13 K N 3.376 123.760 120.400 -0.027 0.000 2.675 13 K HA 0.405 4.725 4.320 0.000 0.000 0.274 13 K C -2.028 174.547 176.600 -0.042 0.000 1.444 13 K CA -0.412 55.853 56.287 -0.036 0.000 0.925 13 K CB 0.963 33.445 32.500 -0.030 0.000 1.401 13 K HN 0.291 nan 8.250 nan 0.000 0.504 14 L N 1.545 122.740 121.223 -0.047 0.000 2.705 14 L HA 0.686 5.026 4.340 0.000 0.000 0.260 14 L C -1.079 175.754 176.870 -0.061 0.000 0.921 14 L CA 0.449 55.250 54.840 -0.066 0.000 0.948 14 L CB 1.977 44.005 42.059 -0.052 0.000 1.427 14 L HN 0.383 nan 8.230 nan 0.000 0.432 15 A N 4.548 127.318 122.820 -0.082 0.000 2.011 15 A HA 0.378 4.698 4.320 0.000 0.000 0.170 15 A C -0.406 177.130 177.584 -0.079 0.000 1.938 15 A CA -0.096 51.901 52.037 -0.065 0.000 1.498 15 A CB 0.047 19.012 19.000 -0.059 0.000 1.619 15 A HN 0.421 nan 8.150 nan 0.000 0.343 16 L N 2.890 124.054 121.223 -0.099 0.000 2.342 16 L HA 0.509 4.849 4.340 0.000 0.000 0.285 16 L C 0.494 177.278 176.870 -0.143 0.000 1.095 16 L CA 0.433 55.216 54.840 -0.096 0.000 0.843 16 L CB 0.540 42.551 42.059 -0.080 0.000 1.201 16 L HN 0.619 nan 8.230 nan 0.000 0.445 17 S N 0.647 116.281 115.700 -0.109 0.000 3.241 17 S HA 0.489 4.959 4.470 0.000 0.000 0.305 17 S C 0.068 174.667 174.600 -0.001 0.000 1.234 17 S CA 0.025 58.153 58.200 -0.120 0.000 1.238 17 S CB 1.495 64.497 63.200 -0.330 0.000 1.504 17 S HN 0.450 nan 8.310 nan 0.000 0.508 18 T N -1.280 113.332 114.554 0.097 0.000 3.359 18 T HA 0.369 4.719 4.350 0.000 0.000 0.160 18 T C 1.337 176.121 174.700 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 0.508 nan 8.240 nan 0.000 0.309 19 E N 0.821 121.118 120.200 0.161 0.000 2.171 19 E HA -0.076 4.274 4.350 0.000 0.000 0.197 19 E C 1.347 177.981 176.600 0.056 0.000 0.997 19 E CA 1.383 57.823 56.400 0.067 0.000 0.810 19 E CB -0.658 29.036 29.700 -0.010 0.000 0.738 19 E HN 0.663 nan 8.360 nan 0.000 0.467 20 Y N 0.156 120.449 120.300 -0.013 0.000 2.387 20 Y HA -0.040 4.510 4.550 0.000 0.000 0.234 20 Y C 1.963 177.851 175.900 -0.019 0.000 1.007 20 Y CA 1.492 59.584 58.100 -0.014 0.000 1.012 20 Y CB -1.325 37.127 38.460 -0.015 0.000 1.017 20 Y HN 0.054 nan 8.280 nan 0.000 0.486 21 N N -1.048 117.765 118.700 0.189 0.000 2.295 21 N HA 0.261 5.001 4.740 0.000 0.000 0.273 21 N C -1.456 174.073 175.510 0.033 0.000 1.318 21 N CA 0.162 53.254 53.050 0.070 0.000 0.935 21 N CB 0.080 38.584 38.487 0.028 0.000 1.061 21 N HN -0.025 nan 8.380 nan 0.000 0.462 22 V N 0.369 120.281 119.914 -0.003 0.000 2.888 22 V HA 0.309 4.429 4.120 0.000 0.000 0.309 22 V C -0.755 175.316 176.094 -0.038 0.000 1.114 22 V CA -0.910 61.379 62.300 -0.017 0.000 0.940 22 V CB 2.027 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 4.782 125.164 120.400 -0.030 0.000 2.187 23 K HA 0.336 4.656 4.320 0.000 0.000 0.242 23 K C 0.477 177.048 176.600 -0.049 0.000 1.179 23 K CA -0.281 55.984 56.287 -0.037 0.000 1.097 23 K CB 0.090 32.579 32.500 -0.019 0.000 1.634 23 K HN 0.506 nan 8.250 nan 0.000 0.335 24 R N 0.619 121.065 120.500 -0.091 0.000 2.983 24 R HA 0.113 4.453 4.340 0.000 0.000 0.241 24 R C 1.290 177.546 176.300 -0.073 0.000 1.202 24 R CA -0.421 55.612 56.100 -0.112 0.000 1.080 24 R CB -0.018 30.140 30.300 -0.236 0.000 1.019 24 R HN 0.331 nan 8.270 nan 0.000 0.527 25 N N 0.226 118.898 118.700 -0.046 0.000 2.173 25 N HA -0.014 4.726 4.740 0.000 0.000 0.184 25 N C 0.465 176.069 175.510 0.157 0.000 1.025 25 N CA 1.108 54.214 53.050 0.092 0.000 0.852 25 N CB -0.089 38.529 38.487 0.218 0.000 0.998 25 N HN 0.315 nan 8.380 nan 0.000 0.427 26 F N -0.106 119.845 119.950 0.003 0.000 2.561 26 F HA 0.554 5.081 4.527 0.000 0.000 0.321 26 F C 0.147 175.948 175.800 0.002 0.000 1.065 26 F CA -1.339 56.663 58.000 0.002 0.000 0.934 26 F CB 0.030 39.032 39.000 0.004 0.000 1.215 26 F HN -0.365 nan 8.300 nan 0.000 0.471 27 T N 2.439 117.030 114.554 0.063 0.000 2.940 27 T HA 0.156 4.506 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 61.863 62.100 -0.032 0.000 1.137 27 T CB 0.565 69.449 68.868 0.026 0.000 0.976 27 T HN 0.651 nan 8.240 nan 0.000 0.547 28 Q N 1.064 120.787 119.800 -0.127 0.000 2.394 28 Q HA 0.490 4.830 4.340 0.000 0.000 0.166 28 Q C 0.437 176.428 176.000 -0.015 0.000 1.037 28 Q CA -0.862 54.887 55.803 -0.091 0.000 1.023 28 Q CB 0.519 29.174 28.738 -0.137 0.000 2.067 28 Q HN 0.589 nan 8.270 nan 0.000 0.502 29 S N -0.803 114.880 115.700 -0.028 0.000 2.694 29 S HA 0.609 5.079 4.470 0.000 0.000 0.286 29 S C -0.725 173.807 174.600 -0.114 0.000 1.080 29 S CA -0.729 57.426 58.200 -0.075 0.000 0.953 29 S CB 1.221 64.359 63.200 -0.104 0.000 1.313 29 S HN 0.334 nan 8.310 nan 0.000 0.555 30 V N 0.894 120.694 119.914 -0.191 0.000 2.876 30 V HA 0.519 4.639 4.120 0.000 0.000 0.312 30 V C -0.809 175.178 176.094 -0.179 0.000 1.085 30 V CA -0.731 61.478 62.300 -0.151 0.000 0.945 30 V CB 1.899 33.643 31.823 -0.133 0.000 1.017 30 V HN 0.771 nan 8.190 nan 0.000 0.428 31 E N 2.120 122.262 120.200 -0.098 0.000 2.244 31 E HA 0.689 5.039 4.350 0.000 0.000 0.266 31 E C -1.397 175.183 176.600 -0.033 0.000 0.914 31 E CA -0.876 55.484 56.400 -0.067 0.000 0.794 31 E CB 3.077 32.760 29.700 -0.028 0.000 1.210 31 E HN 0.535 nan 8.360 nan 0.000 0.414 32 I N 2.516 123.079 120.570 -0.011 0.000 2.503 32 I HA 0.387 4.557 4.170 0.000 0.000 0.282 32 I C -1.838 174.298 176.117 0.031 0.000 1.059 32 I CA -0.123 61.188 61.300 0.020 0.000 1.081 32 I CB 0.545 38.559 38.000 0.024 0.000 1.210 32 I HN 0.468 nan 8.210 nan 0.000 0.450 33 I N 7.435 128.028 120.570 0.038 0.000 2.569 33 I HA 0.447 4.617 4.170 0.000 0.000 0.290 33 I C -0.984 175.154 176.117 0.035 0.000 1.088 33 I CA -0.659 60.647 61.300 0.009 0.000 1.047 33 I CB 1.953 39.940 38.000 -0.022 0.000 1.237 33 I HN 0.419 nan 8.210 nan 0.000 0.421 34 L N 3.727 124.949 121.223 -0.001 0.000 2.391 34 L HA 0.713 5.053 4.340 0.000 0.000 0.266 34 L C 0.115 176.895 176.870 -0.150 0.000 1.035 34 L CA -0.427 54.450 54.840 0.062 0.000 0.877 34 L CB 1.719 43.953 42.059 0.292 0.000 1.504 34 L HN 0.657 nan 8.230 nan 0.000 0.503 35 T N -2.284 112.220 114.554 -0.083 0.000 3.050 35 T HA 0.575 4.925 4.350 0.000 0.000 0.310 35 T C -0.501 174.350 174.700 0.253 0.000 0.978 35 T CA -0.466 61.564 62.100 -0.117 0.000 1.013 35 T CB 0.071 68.732 68.868 -0.346 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 0.554 5.081 4.527 0.000 0.000 0.305 36 F C 1.117 176.921 175.800 0.005 0.000 1.171 36 F CA -1.561 56.443 58.000 0.008 0.000 1.090 36 F CB 1.192 40.198 39.000 0.010 0.000 1.436 36 F HN 0.381 nan 8.300 nan 0.000 0.509 37 K N 1.033 121.556 120.400 0.206 0.000 2.530 37 K HA 0.470 4.790 4.320 0.000 0.000 0.230 37 K C -0.182 176.465 176.600 0.079 0.000 1.002 37 K CA 0.155 56.501 56.287 0.098 0.000 1.014 37 K CB 0.529 33.058 32.500 0.047 0.000 1.286 37 K HN 0.854 nan 8.250 nan 0.000 0.480 38 G N 3.159 112.008 108.800 0.080 0.000 2.484 38 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 38 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 38 G C -1.040 173.907 174.900 0.077 0.000 1.250 38 G CA -0.265 44.871 45.100 0.061 0.000 0.926 38 G HN 0.711 nan 8.290 nan 0.000 0.581 39 I N -0.323 120.283 120.570 0.059 0.000 2.771 39 I HA 0.598 4.768 4.170 0.000 0.000 0.291 39 I C -2.054 174.089 176.117 0.042 0.000 1.527 39 I CA -0.563 60.774 61.300 0.061 0.000 1.024 39 I CB 2.062 40.089 38.000 0.045 0.000 1.388 39 I HN 1.032 nan 8.210 nan 0.000 0.447 43 K N 0.809 121.207 120.400 -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 0.861 57.146 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 1.107 109.906 108.800 -0.000 0.000 2.487 44 G HA2 -0.044 3.916 3.960 0.000 0.000 0.212 44 G HA3 -0.044 3.916 3.960 0.000 0.000 0.212 44 G C 0.362 175.262 174.900 0.001 0.000 1.988 44 G CA 0.556 45.656 45.100 -0.001 0.000 0.724 44 G HN 0.290 nan 8.290 nan 0.000 0.755 45 D N -1.213 119.188 120.400 0.003 0.000 2.513 45 D HA 0.338 4.978 4.640 0.000 0.000 0.222 45 D C 0.763 177.071 176.300 0.014 0.000 1.210 45 D CA -0.306 53.697 54.000 0.005 0.000 0.825 45 D CB 0.612 41.411 40.800 -0.002 0.000 1.037 45 D HN 0.179 nan 8.370 nan 0.000 0.506 46 L N 0.582 121.819 121.223 0.024 0.000 2.793 46 L HA 0.501 4.841 4.340 0.000 0.000 0.188 46 L C -0.172 176.722 176.870 0.040 0.000 1.949 46 L CA -0.510 54.357 54.840 0.045 0.000 2.556 46 L CB -0.197 41.908 42.059 0.077 0.000 2.898 46 L HN 0.017 nan 8.230 nan 0.000 0.621 47 K N 0.860 121.291 120.400 0.051 0.000 5.393 47 K HA -0.189 4.131 4.320 0.000 0.000 0.381 47 K C -0.889 175.729 176.600 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 0.417 nan 8.250 nan 0.000 0.409 48 L N 3.118 124.371 121.223 0.049 0.000 2.312 48 L HA 0.202 4.542 4.340 0.000 0.000 0.287 48 L C 0.293 177.188 176.870 0.042 0.000 1.091 48 L CA -0.090 54.781 54.840 0.051 0.000 0.846 48 L CB 0.142 42.245 42.059 0.073 0.000 1.219 48 L HN 0.345 nan 8.230 nan 0.000 0.439 49 R N 4.063 124.577 120.500 0.023 0.000 2.443 49 R HA 0.316 4.656 4.340 0.000 0.000 0.287 49 R C -0.989 175.326 176.300 0.025 0.000 1.425 49 R CA -0.455 55.655 56.100 0.016 0.000 1.300 49 R CB 0.460 30.721 30.300 -0.065 0.000 1.129 49 R HN 0.528 nan 8.270 nan 0.000 0.577 50 E N 2.831 123.068 120.200 0.062 0.000 2.281 50 E HA 0.307 4.657 4.350 0.000 0.000 0.257 50 E C -0.102 176.577 176.600 0.133 0.000 0.971 50 E CA -0.958 55.495 56.400 0.088 0.000 0.839 50 E CB 1.652 31.409 29.700 0.096 0.000 1.238 50 E HN 0.445 nan 8.360 nan 0.000 0.412 51 I N 1.353 122.031 120.570 0.179 0.000 2.316 51 I HA 0.143 4.313 4.170 0.000 0.000 0.286 51 I C -0.540 175.749 176.117 0.286 0.000 1.107 51 I CA -0.441 61.028 61.300 0.280 0.000 1.219 51 I CB 0.451 38.630 38.000 0.297 0.000 1.455 51 I HN -0.050 nan 8.210 nan 0.000 0.498 52 V N 7.172 127.287 119.914 0.336 0.000 2.266 52 V HA 0.290 4.410 4.120 0.000 0.000 0.266 52 V C -2.148 174.055 176.094 0.181 0.000 1.036 52 V CA -1.336 61.110 62.300 0.244 0.000 0.828 52 V CB 0.429 32.369 31.823 0.195 0.000 1.081 52 V HN 0.442 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 -0.108 0.000 1.307 53 P CA -0.335 62.639 63.100 -0.209 0.000 0.738 53 P CB 0.752 32.394 31.700 -0.097 0.000 1.422 54 L N -0.599 120.541 121.223 -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 -1.815 52.984 54.840 -0.068 0.000 0.822 54 L CB 2.029 44.041 42.059 -0.078 0.000 1.285 54 L HN 0.203 nan 8.230 nan 0.000 0.409 55 P HA -0.091 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 0.783 63.883 63.100 -0.001 0.000 0.929 55 P CB 0.176 31.882 31.700 0.009 0.000 0.772 56 K N 0.635 121.031 120.400 -0.007 0.000 2.455 56 K HA -0.048 4.272 4.320 0.000 0.000 0.269 56 K C 0.398 176.988 176.600 -0.017 0.000 0.972 56 K CA 0.535 56.817 56.287 -0.008 0.000 0.938 56 K CB -0.129 32.369 32.500 -0.004 0.000 0.931 56 K HN 0.163 nan 8.250 nan 0.000 0.507 57 Q N 3.500 123.291 119.800 -0.015 0.000 2.431 57 Q HA 0.238 4.578 4.340 0.000 0.000 0.249 57 Q C -2.055 173.936 176.000 -0.015 0.000 1.025 57 Q CA -1.645 54.146 55.803 -0.020 0.000 0.835 57 Q CB 0.984 29.712 28.738 -0.016 0.000 1.207 57 Q HN 0.316 nan 8.270 nan 0.000 0.490 58 P HA 0.176 nan 4.420 nan 0.000 0.320 58 P C -0.474 176.823 177.300 -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 -2.016 113.685 115.700 0.001 0.000 2.998 59 S HA 0.375 4.845 4.470 0.000 0.000 0.307 59 S C -0.226 174.367 174.600 -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 1.176 121.567 120.400 -0.015 0.000 2.250 60 K HA 0.366 4.686 4.320 0.000 0.000 0.277 60 K C 0.667 177.260 176.600 -0.012 0.000 1.091 60 K CA 0.126 56.398 56.287 -0.025 0.000 1.046 60 K CB -0.496 31.985 32.500 -0.031 0.000 0.982 60 K HN 0.610 nan 8.250 nan 0.000 0.429 61 A N 5.087 127.891 122.820 -0.027 0.000 2.536 61 A HA 0.171 4.491 4.320 0.000 0.000 0.219 61 A C 0.108 177.646 177.584 -0.077 0.000 1.926 61 A CA 0.483 52.508 52.037 -0.020 0.000 0.710 61 A CB 0.012 18.993 19.000 -0.032 0.000 1.364 61 A HN 0.512 nan 8.150 nan 0.000 0.522 62 K N -0.553 119.771 120.400 -0.127 0.000 2.240 62 K HA 0.621 4.941 4.320 0.000 0.000 0.237 62 K C -0.629 175.917 176.600 -0.090 0.000 1.027 62 K CA -0.514 55.701 56.287 -0.119 0.000 0.937 62 K CB 0.851 33.297 32.500 -0.089 0.000 1.171 62 K HN 0.294 nan 8.250 nan 0.000 0.479 63 R N -0.493 119.954 120.500 -0.089 0.000 2.832 63 R HA 0.606 4.946 4.340 0.000 0.000 0.271 63 R C -1.075 175.133 176.300 -0.153 0.000 0.996 63 R CA -0.696 55.340 56.100 -0.106 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 2.558 122.375 119.914 -0.162 0.000 3.007 64 V HA 0.544 4.664 4.120 0.000 0.000 0.311 64 V C -1.079 174.880 176.094 -0.225 0.000 1.120 64 V CA -0.977 61.184 62.300 -0.233 0.000 0.980 64 V CB 2.172 33.945 31.823 -0.083 0.000 1.033 64 V HN 0.607 nan 8.190 nan 0.000 0.429 65 L N 2.673 123.714 121.223 -0.303 0.000 2.385 65 L HA 0.836 5.176 4.340 0.000 0.000 0.273 65 L C -1.324 175.518 176.870 -0.047 0.000 0.990 65 L CA -0.457 54.288 54.840 -0.159 0.000 0.821 65 L CB 1.954 43.911 42.059 -0.169 0.000 1.279 65 L HN 0.519 nan 8.230 nan 0.000 0.412 66 V N 4.774 124.689 119.914 0.001 0.000 2.680 66 V HA 0.470 4.590 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 -0.629 61.698 62.300 0.046 0.000 0.908 66 V CB 1.970 33.819 31.823 0.045 0.000 1.001 66 V HN 0.469 nan 8.190 nan 0.000 0.431 67 V N 6.133 126.088 119.914 0.069 0.000 2.313 67 V HA 0.255 4.375 4.120 0.000 0.000 0.262 67 V C -1.585 174.542 176.094 0.056 0.000 1.011 67 V CA -0.881 61.454 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 0.187 nan 4.420 nan 0.000 0.200 68 P C 0.405 177.727 177.300 0.037 0.000 1.048 68 P CA 1.095 64.222 63.100 0.046 0.000 0.734 68 P CB 0.751 32.480 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 0.210 4.680 4.470 0.000 0.000 0.308 69 S C 0.976 175.593 174.600 0.029 0.000 1.245 69 S CA 0.175 58.392 58.200 0.029 0.000 1.109 69 S CB 0.094 63.309 63.200 0.025 0.000 1.417 69 S HN 0.237 nan 8.310 nan 0.000 0.555 70 S N -0.445 115.271 115.700 0.026 0.000 2.503 70 S HA 0.268 4.738 4.470 0.000 0.000 0.215 70 S C 0.701 175.320 174.600 0.032 0.000 1.003 70 S CA 0.590 58.805 58.200 0.026 0.000 0.910 70 S CB -0.390 62.822 63.200 0.020 0.000 0.790 70 S HN 0.566 nan 8.310 nan 0.000 0.514 71 E N 0.814 121.034 120.200 0.033 0.000 2.481 71 E HA 0.273 4.623 4.350 0.000 0.000 0.198 71 E C 0.532 177.166 176.600 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 -0.218 119.618 119.800 0.060 0.000 2.088 72 Q HA 0.166 4.506 4.340 0.000 0.000 0.270 72 Q C 0.462 176.514 176.000 0.087 0.000 0.854 72 Q CA -0.055 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 0.147 nan 8.270 nan 0.000 0.436 73 L N 0.543 121.810 121.223 0.074 0.000 2.051 73 L HA 0.034 4.374 4.340 0.000 0.000 0.202 73 L C 1.986 178.883 176.870 0.044 0.000 1.097 73 L CA 1.892 56.763 54.840 0.051 0.000 0.762 73 L CB -0.043 42.035 42.059 0.031 0.000 0.913 73 L HN 0.113 nan 8.230 nan 0.000 0.447 74 E N -0.795 119.418 120.200 0.021 0.000 2.160 74 E HA -0.243 4.107 4.350 0.000 0.000 0.195 74 E C 1.602 178.162 176.600 -0.068 0.000 0.991 74 E CA 1.163 57.536 56.400 -0.044 0.000 0.810 74 E CB -0.226 29.415 29.700 -0.099 0.000 0.742 74 E HN 0.532 nan 8.360 nan 0.000 0.466 75 Y N -0.197 120.106 120.300 0.005 0.000 2.465 75 Y HA 0.141 4.691 4.550 0.000 0.000 0.311 75 Y C 1.049 176.955 175.900 0.010 0.000 1.204 75 Y CA 0.201 58.304 58.100 0.006 0.000 1.272 75 Y CB 0.283 38.746 38.460 0.006 0.000 1.083 75 Y HN -0.068 nan 8.280 nan 0.000 0.508 76 A N -0.709 122.186 122.820 0.124 0.000 2.610 76 A HA 0.392 4.712 4.320 0.000 0.000 0.290 76 A C 0.906 178.516 177.584 0.045 0.000 1.001 76 A CA -0.365 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 -0.063 120.351 120.400 0.023 0.000 2.589 77 K HA 0.159 4.479 4.320 0.000 0.000 0.198 77 K C -0.045 176.547 176.600 -0.013 0.000 1.114 77 K CA -0.086 56.199 56.287 -0.003 0.000 1.070 77 K CB 0.751 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 1.295 121.696 120.400 0.003 0.000 3.233 78 K HA 0.153 4.473 4.320 0.000 0.000 0.283 78 K C 0.348 176.947 176.600 -0.001 0.000 1.209 78 K CA 0.099 56.385 56.287 -0.002 0.000 1.197 78 K CB 0.336 32.853 32.500 0.028 0.000 1.431 78 K HN 0.220 nan 8.250 nan 0.000 0.326 79 A N 0.046 122.858 122.820 -0.013 0.000 2.487 79 A HA -0.033 4.287 4.320 0.000 0.000 0.192 79 A C 0.413 177.980 177.584 -0.028 0.000 1.709 79 A CA 0.093 52.118 52.037 -0.019 0.000 1.105 79 A CB -0.133 18.857 19.000 -0.018 0.000 1.081 79 A HN 0.397 nan 8.150 nan 0.000 0.445 80 S N -0.587 115.096 115.700 -0.028 0.000 3.524 80 S HA -0.162 4.308 4.470 0.000 0.000 0.377 80 S C -0.928 173.650 174.600 -0.038 0.000 0.949 80 S CA 1.048 59.228 58.200 -0.032 0.000 1.264 80 S CB -2.181 61.000 63.200 -0.033 0.000 0.918 80 S HN 0.428 nan 8.310 nan 0.000 0.517 81 P HA 0.169 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 1.142 64.210 63.100 -0.053 0.000 0.900 81 P CB 0.117 31.781 31.700 -0.060 0.000 0.733 82 K N -2.333 118.033 120.400 -0.057 0.000 2.641 82 K HA 0.398 4.718 4.320 0.000 0.000 0.222 82 K C -0.899 175.678 176.600 -0.039 0.000 1.474 82 K CA 0.275 56.531 56.287 -0.051 0.000 0.873 82 K CB 0.327 32.789 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 0.626 4.746 4.120 0.000 0.000 0.300 83 V C -1.956 174.127 176.094 -0.018 0.000 1.251 83 V CA -0.699 61.586 62.300 -0.025 0.000 0.972 83 V CB 2.078 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 6.719 126.628 119.914 -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 -0.474 61.828 62.300 0.003 0.000 0.893 84 V CB 1.795 33.623 31.823 0.007 0.000 0.999 84 V HN 0.769 nan 8.190 nan 0.000 0.426 85 I N 2.003 122.582 120.570 0.016 0.000 3.786 85 I HA 0.666 4.836 4.170 0.000 0.000 0.267 85 I C 0.878 177.008 176.117 0.022 0.000 1.209 85 I CA -0.438 60.872 61.300 0.016 0.000 1.157 85 I CB 1.423 39.433 38.000 0.018 0.000 1.399 85 I HN 0.790 nan 8.210 nan 0.000 0.502 86 T N -1.365 113.201 114.554 0.021 0.000 2.675 86 T HA 0.448 4.798 4.350 0.000 0.000 0.241 86 T C 0.910 175.625 174.700 0.025 0.000 0.949 86 T CA -0.374 61.740 62.100 0.023 0.000 1.077 86 T CB 1.963 70.843 68.868 0.020 0.000 1.797 86 T HN 0.620 nan 8.240 nan 0.000 0.551 87 R N 0.009 120.522 120.500 0.022 0.000 2.013 87 R HA 0.182 4.522 4.340 0.000 0.000 0.198 87 R C 2.267 178.578 176.300 0.018 0.000 1.407 87 R CA 0.065 56.178 56.100 0.022 0.000 1.140 87 R CB -0.265 30.048 30.300 0.021 0.000 1.011 87 R HN 0.569 nan 8.270 nan 0.000 0.472 88 E N 1.554 121.763 120.200 0.016 0.000 2.038 88 E HA -0.162 4.188 4.350 0.000 0.000 0.195 88 E C 0.559 177.166 176.600 0.013 0.000 1.000 88 E CA 1.212 57.620 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 0.542 120.749 120.200 0.013 0.000 2.975 89 E HA 0.046 4.396 4.350 0.000 0.000 0.301 89 E C -0.471 176.137 176.600 0.013 0.000 1.554 89 E CA -0.078 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 -0.105 nan 8.360 nan 0.000 0.469 90 L N 0.740 121.971 121.223 0.014 0.000 2.564 90 L HA 0.130 4.470 4.340 0.000 0.000 0.259 90 L C -0.900 175.979 176.870 0.016 0.000 1.101 90 L CA 0.290 55.140 54.840 0.016 0.000 0.900 90 L CB 0.974 43.045 42.059 0.020 0.000 1.110 90 L HN -0.004 nan 8.230 nan 0.000 0.468 91 Q N 2.618 122.427 119.800 0.014 0.000 2.063 91 Q HA 0.208 4.548 4.340 0.000 0.000 0.258 91 Q C 0.695 176.702 176.000 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 0.617 nan 8.270 nan 0.000 0.419 92 K N 0.561 120.969 120.400 0.013 0.000 2.323 92 K HA 0.176 4.496 4.320 0.000 0.000 0.197 92 K C 0.739 177.347 176.600 0.013 0.000 1.043 92 K CA 0.321 56.614 56.287 0.011 0.000 0.997 92 K CB 0.530 33.036 32.500 0.010 0.000 0.807 92 K HN 0.187 nan 8.250 nan 0.000 0.497 93 L N 1.403 122.636 121.223 0.017 0.000 2.888 93 L HA 0.183 4.523 4.340 0.000 0.000 0.237 93 L C 0.504 177.385 176.870 0.018 0.000 1.288 93 L CA 0.172 55.023 54.840 0.019 0.000 1.110 93 L CB 0.253 42.327 42.059 0.025 0.000 1.441 93 L HN 0.176 nan 8.230 nan 0.000 0.474 94 Q N -0.871 118.938 119.800 0.015 0.000 2.040 94 Q HA 0.181 4.521 4.340 0.000 0.000 0.240 94 Q C 0.683 176.689 176.000 0.011 0.000 0.844 94 Q CA 0.113 55.924 55.803 0.013 0.000 1.003 94 Q CB 0.952 29.699 28.738 0.014 0.000 1.281 94 Q HN 0.402 nan 8.270 nan 0.000 0.402 95 G N -0.535 108.271 108.800 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 0.542 175.446 174.900 0.007 0.000 1.218 95 G CA 0.165 45.270 45.100 0.008 0.000 0.612 95 G HN 0.190 nan 8.290 nan 0.000 0.913 96 Q N -0.214 119.590 119.800 0.008 0.000 2.591 96 Q HA 0.377 4.717 4.340 0.000 0.000 0.204 96 Q C 0.903 176.907 176.000 0.007 0.000 1.148 96 Q CA 0.148 55.955 55.803 0.007 0.000 0.981 96 Q CB 0.317 29.059 28.738 0.007 0.000 3.255 96 Q HN 0.003 nan 8.270 nan 0.000 0.512 97 K N -0.492 119.912 120.400 0.007 0.000 2.722 97 K HA 0.138 4.458 4.320 0.000 0.000 0.239 97 K C 1.782 178.387 176.600 0.008 0.000 1.658 97 K CA -0.052 56.239 56.287 0.007 0.000 0.908 97 K CB -0.693 31.810 32.500 0.006 0.000 2.016 97 K HN 0.075 nan 8.250 nan 0.000 0.370 98 R N 2.081 122.585 120.500 0.007 0.000 2.073 98 R HA 0.029 4.369 4.340 0.000 0.000 0.229 98 R C -1.137 175.167 176.300 0.008 0.000 1.120 98 R CA 1.378 57.482 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 0.107 nan 8.270 nan 0.000 0.436 99 P HA -0.118 nan 4.420 nan 0.000 0.222 99 P C 0.714 178.020 177.300 0.010 0.000 1.142 99 P CA 0.888 63.992 63.100 0.007 0.000 0.788 99 P CB 0.048 31.752 31.700 0.006 0.000 0.767 100 V N -0.323 119.598 119.914 0.012 0.000 2.626 100 V HA -0.176 3.944 4.120 0.000 0.000 0.252 100 V C 1.204 177.309 176.094 0.019 0.000 1.067 100 V CA 1.480 63.790 62.300 0.016 0.000 1.081 100 V CB -1.085 30.748 31.823 0.017 0.000 0.686 100 V HN 0.239 nan 8.190 nan 0.000 0.468 101 K N 0.879 121.288 120.400 0.016 0.000 3.006 101 K HA 0.232 4.552 4.320 0.000 0.000 0.262 101 K C 0.537 177.146 176.600 0.014 0.000 1.289 101 K CA 0.076 56.374 56.287 0.017 0.000 1.245 101 K CB -0.051 32.457 32.500 0.014 0.000 1.614 101 K HN 0.396 nan 8.250 nan 0.000 0.322 102 K N 0.363 120.772 120.400 0.014 0.000 2.585 102 K HA 0.190 4.510 4.320 0.000 0.000 0.210 102 K C 0.170 176.774 176.600 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 33.367 32.500 0.004 0.000 1.076 102 K HN 0.111 nan 8.250 nan 0.000 0.613 103 L N 0.425 121.658 121.223 0.017 0.000 3.186 103 L HA 0.427 4.767 4.340 0.000 0.000 0.292 103 L C 0.414 177.313 176.870 0.049 0.000 1.303 103 L CA -0.114 54.736 54.840 0.017 0.000 0.940 103 L CB 1.204 43.275 42.059 0.021 0.000 1.358 103 L HN 0.110 nan 8.230 nan 0.000 0.581 104 A N -0.818 122.035 122.820 0.056 0.000 2.233 104 A HA 0.107 4.427 4.320 0.000 0.000 0.163 104 A C 1.828 179.465 177.584 0.088 0.000 1.845 104 A CA -0.173 51.936 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 0.861 121.386 120.500 0.041 0.000 2.075 105 R HA -0.040 4.300 4.340 0.000 0.000 0.226 105 R C 1.238 177.543 176.300 0.009 0.000 1.114 105 R CA 1.670 57.785 56.100 0.025 0.000 0.972 105 R CB -0.071 30.238 30.300 0.014 0.000 0.869 105 R HN 0.649 nan 8.270 nan 0.000 0.437 106 Q N 0.363 120.159 119.800 -0.007 0.000 2.465 106 Q HA 0.221 4.561 4.340 0.000 0.000 0.361 106 Q C -1.173 174.792 176.000 -0.059 0.000 0.957 106 Q CA -0.345 55.442 55.803 -0.026 0.000 1.065 106 Q CB 0.517 29.241 28.738 -0.024 0.000 1.274 106 Q HN 0.061 nan 8.270 nan 0.000 0.421 107 N N 1.429 120.086 118.700 -0.071 0.000 2.609 107 N HA 0.053 4.793 4.740 0.000 0.000 0.268 107 N C -0.446 174.983 175.510 -0.136 0.000 1.106 107 N CA -0.133 52.812 53.050 -0.175 0.000 0.823 107 N CB 2.031 40.314 38.487 -0.340 0.000 1.263 107 N HN 0.288 nan 8.380 nan 0.000 0.533 108 E N 1.783 121.931 120.200 -0.087 0.000 1.987 108 E HA -0.038 4.312 4.350 0.000 0.000 0.200 108 E C -0.306 176.290 176.600 -0.007 0.000 0.990 108 E CA 1.350 57.727 56.400 -0.039 0.000 0.859 108 E CB 0.075 29.765 29.700 -0.016 0.000 0.805 108 E HN 0.397 nan 8.360 nan 0.000 0.499 109 W N -0.499 120.701 121.300 -0.166 0.000 2.150 109 W HA 0.301 4.961 4.660 0.000 0.000 0.341 109 W C -0.390 176.086 176.519 -0.072 0.000 1.276 109 W CA -0.036 57.240 57.345 -0.115 0.000 1.238 109 W CB 0.157 29.462 29.460 -0.259 0.000 1.128 109 W HN 0.049 nan 8.180 nan 0.000 0.581 110 F N 1.662 121.703 119.950 0.152 0.000 2.522 110 F HA 0.479 5.006 4.527 0.000 0.000 0.324 110 F C 0.331 176.355 175.800 0.373 0.000 1.077 110 F CA -0.962 57.143 58.000 0.175 0.000 0.944 110 F CB 1.215 40.242 39.000 0.046 0.000 1.175 110 F HN -0.002 nan 8.300 nan 0.000 0.468 111 L N 3.302 124.747 121.223 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 0.019 55.027 54.840 0.280 0.000 0.995 111 L CB 0.106 42.273 42.059 0.180 0.000 1.411 111 L HN 0.437 nan 8.230 nan 0.000 0.610 112 I N 0.644 121.365 120.570 0.251 0.000 2.752 112 I HA -0.124 4.046 4.170 0.000 0.000 0.289 112 I C 0.532 176.731 176.117 0.138 0.000 1.197 112 I CA 0.092 61.505 61.300 0.188 0.000 1.432 112 I CB 0.017 38.144 38.000 0.212 0.000 1.359 112 I HN 0.290 nan 8.210 nan 0.000 0.571 113 N N 4.557 123.316 118.700 0.099 0.000 2.416 113 N HA -0.067 4.673 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 -0.007 53.083 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 0.586 120.408 119.800 0.036 0.000 2.561 114 Q HA -0.165 4.175 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 0.917 56.738 55.803 0.031 0.000 0.927 114 Q CB 0.042 28.785 28.738 0.009 0.000 0.980 114 Q HN 0.682 nan 8.270 nan 0.000 0.525 115 E N -0.751 119.468 120.200 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 0.288 4.628 4.340 0.000 0.000 0.225 119 L C 1.660 178.557 176.870 0.045 0.000 1.148 119 L CA 2.614 57.475 54.840 0.035 0.000 0.808 119 L CB -0.048 42.032 42.059 0.035 0.000 0.928 119 L HN 0.871 nan 8.230 nan 0.000 0.448 120 A N -3.145 119.707 122.820 0.053 0.000 2.710 120 A HA 0.464 4.784 4.320 0.000 0.000 0.212 120 A C 1.707 179.329 177.584 0.063 0.000 1.358 120 A CA 0.309 52.390 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 0.649 109.473 108.800 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 1.207 176.108 174.900 0.003 0.000 1.351 121 G CA 0.597 45.705 45.100 0.014 0.000 0.853 121 G HN 0.377 nan 8.290 nan 0.000 0.590 122 R N 0.037 120.541 120.500 0.006 0.000 2.357 122 R HA 0.135 4.475 4.340 0.000 0.000 0.202 122 R C 2.068 178.374 176.300 0.009 0.000 1.047 122 R CA 0.256 56.358 56.100 0.003 0.000 1.034 122 R CB -0.199 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 -0.860 119.721 120.570 0.018 0.000 3.172 123 I HA -0.038 4.132 4.170 0.000 0.000 0.278 123 I C 1.109 177.247 176.117 0.034 0.000 1.174 123 I CA 0.768 62.083 61.300 0.025 0.000 1.445 123 I CB 0.459 38.478 38.000 0.031 0.000 1.175 123 I HN 0.039 nan 8.210 nan 0.000 0.447 124 L N -0.047 121.203 121.223 0.046 0.000 3.524 124 L HA 0.409 4.750 4.340 0.000 0.000 0.337 124 L C 0.547 177.452 176.870 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 0.286 109.063 108.800 -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 -1.820 172.994 174.900 -0.144 0.000 1.729 125 G CA 0.158 45.136 45.100 -0.203 0.000 0.767 125 G HN -0.042 nan 8.290 nan 0.000 0.804 126 P HA -0.028 nan 4.420 nan 0.000 0.227 126 P C 1.360 178.650 177.300 -0.017 0.000 1.145 126 P CA 1.681 64.769 63.100 -0.021 0.000 0.769 126 P CB 0.041 31.737 31.700 -0.007 0.000 0.769 127 A N -0.170 122.637 122.820 -0.022 0.000 2.067 127 A HA 0.032 4.352 4.320 0.000 0.000 0.217 127 A C 1.534 179.114 177.584 -0.008 0.000 1.156 127 A CA 0.160 52.191 52.037 -0.010 0.000 0.683 127 A CB -0.947 18.051 19.000 -0.003 0.000 0.808 127 A HN 0.173 nan 8.150 nan 0.000 0.455 128 L N 1.151 122.365 121.223 -0.015 0.000 2.451 128 L HA 0.145 4.485 4.340 0.000 0.000 0.272 128 L C 1.805 178.671 176.870 -0.007 0.000 1.258 128 L CA -0.283 54.551 54.840 -0.009 0.000 1.132 128 L CB -0.279 41.772 42.059 -0.014 0.000 1.361 128 L HN 0.375 nan 8.230 nan 0.000 0.438 129 G N 3.609 112.407 108.800 -0.002 0.000 2.511 129 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 129 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 129 G C -0.125 174.775 174.900 -0.000 0.000 1.218 129 G CA 0.717 45.817 45.100 -0.000 0.000 0.788 129 G HN 0.538 nan 8.290 nan 0.000 0.560 130 P HA -0.115 nan 4.420 nan 0.000 0.213 130 P C 1.563 178.859 177.300 -0.007 0.000 1.170 130 P CA 1.207 64.304 63.100 -0.004 0.000 0.898 130 P CB -0.227 31.472 31.700 -0.003 0.000 0.787 131 R N -0.756 119.739 120.500 -0.009 0.000 2.120 131 R HA 0.089 4.429 4.340 0.000 0.000 0.234 131 R C 1.394 177.673 176.300 -0.035 0.000 1.123 131 R CA 0.852 56.940 56.100 -0.019 0.000 0.975 131 R CB -1.092 29.201 30.300 -0.012 0.000 0.866 131 R HN 0.285 nan 8.270 nan 0.000 0.446 132 G N 2.093 110.880 108.800 -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 -0.619 174.240 174.900 -0.069 0.000 1.045 132 G CA 0.197 45.299 45.100 0.003 0.000 1.199 132 G HN 0.275 nan 8.290 nan 0.000 0.513 133 K N -0.609 119.700 120.400 -0.151 0.000 2.238 133 K HA 0.906 5.226 4.320 0.000 0.000 0.239 133 K C -0.012 176.314 176.600 -0.457 0.000 0.987 133 K CA -0.757 55.239 56.287 -0.485 0.000 0.857 133 K CB 1.628 33.900 32.500 -0.381 0.000 1.154 133 K HN 0.581 nan 8.250 nan 0.000 0.439 134 F N -1.772 117.842 119.950 -0.561 0.000 2.807 134 F HA 0.468 4.995 4.527 0.000 0.000 0.316 134 F C -3.071 172.444 175.800 -0.474 0.000 1.162 134 F CA -2.385 55.345 58.000 -0.451 0.000 0.910 134 F CB 0.365 39.222 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 -1.137 176.311 177.300 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 0.026 114.759 114.554 0.298 0.000 2.908 136 T HA 0.625 4.975 4.350 0.000 0.000 0.290 136 T C -2.196 172.657 174.700 0.254 0.000 1.034 136 T CA -2.054 60.240 62.100 0.324 0.000 1.010 136 T CB 1.233 70.392 68.868 0.484 0.000 1.068 136 T HN 0.242 nan 8.240 nan 0.000 0.481 137 P HA 0.448 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 -0.585 62.571 63.100 0.093 0.000 0.754 137 P CB 0.590 32.321 31.700 0.051 0.000 1.311 138 L N -2.796 118.355 121.223 -0.119 0.000 2.341 138 L HA 0.514 4.854 4.340 0.000 0.000 0.254 138 L C -2.367 174.225 176.870 -0.463 0.000 1.040 138 L CA -2.347 52.228 54.840 -0.442 0.000 0.837 138 L CB 1.216 43.098 42.059 -0.296 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 -1.091 176.069 177.300 -0.233 0.000 1.254 139 P CA -0.461 62.406 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 0.736 119.348 118.700 -0.147 0.000 2.868 140 N HA 0.165 4.905 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 0.103 53.092 53.050 -0.101 0.000 1.026 140 N CB -0.178 38.268 38.487 -0.069 0.000 1.335 140 N HN 0.445 nan 8.380 nan 0.000 0.516 141 T N -3.664 110.832 114.554 -0.097 0.000 2.916 141 T HA 0.514 4.864 4.350 0.000 0.000 0.305 141 T C 0.722 175.377 174.700 -0.075 0.000 1.119 141 T CA -0.943 61.109 62.100 -0.080 0.000 1.008 141 T CB 1.838 70.656 68.868 -0.084 0.000 1.129 141 T HN 0.108 nan 8.240 nan 0.000 0.480 142 A N 1.201 123.982 122.820 -0.065 0.000 2.255 142 A HA 0.247 4.567 4.320 0.000 0.000 0.206 142 A C 0.233 177.770 177.584 -0.079 0.000 1.193 142 A CA 0.298 52.297 52.037 -0.063 0.000 0.794 142 A CB -0.531 18.437 19.000 -0.054 0.000 0.794 142 A HN 0.814 nan 8.150 nan 0.000 0.481 143 D N -0.011 120.335 120.400 -0.089 0.000 2.649 143 D HA 0.453 5.093 4.640 0.000 0.000 0.249 143 D C -1.020 175.228 176.300 -0.086 0.000 1.112 143 D CA -0.194 53.738 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 1.629 122.158 120.570 -0.069 0.000 2.466 144 I HA 0.238 4.408 4.170 0.000 0.000 0.279 144 I C 0.406 176.544 176.117 0.035 0.000 1.033 144 I CA -0.285 61.007 61.300 -0.012 0.000 1.123 144 I CB 0.847 38.849 38.000 0.003 0.000 1.237 144 I HN 0.288 nan 8.210 nan 0.000 0.460 145 S N 3.242 118.979 115.700 0.061 0.000 4.696 145 S HA -0.039 4.431 4.470 0.000 0.000 0.185 145 S C 1.355 176.016 174.600 0.101 0.000 1.139 145 S CA -0.173 58.092 58.200 0.108 0.000 1.227 145 S CB 0.383 63.671 63.200 0.147 0.000 1.682 145 S HN 0.575 nan 8.310 nan 0.000 0.551 146 E N 1.398 121.651 120.200 0.088 0.000 2.204 146 E HA -0.088 4.262 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 1.247 57.696 56.400 0.082 0.000 0.821 146 E CB -0.383 29.358 29.700 0.068 0.000 0.750 146 E HN 0.554 nan 8.360 nan 0.000 0.477 147 Y N 0.434 120.715 120.300 -0.032 0.000 2.333 147 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 147 Y C 1.717 177.589 175.900 -0.047 0.000 1.144 147 Y CA 1.314 59.367 58.100 -0.077 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 -0.270 120.309 120.570 0.015 0.000 2.226 148 I HA -0.341 3.829 4.170 0.000 0.000 0.245 148 I C 2.049 178.151 176.117 -0.024 0.000 1.100 148 I CA 1.352 62.648 61.300 -0.006 0.000 1.374 148 I CB -0.436 37.587 38.000 0.038 0.000 1.057 148 I HN 0.217 nan 8.210 nan 0.000 0.413 149 N N 0.879 119.569 118.700 -0.017 0.000 2.171 149 N HA -0.138 4.602 4.740 0.000 0.000 0.184 149 N C 1.559 177.030 175.510 -0.065 0.000 1.021 149 N CA 0.865 53.895 53.050 -0.033 0.000 0.854 149 N CB -0.234 38.247 38.487 -0.010 0.000 0.994 149 N HN 0.267 nan 8.380 nan 0.000 0.426 150 R N -0.289 120.175 120.500 -0.060 0.000 3.907 150 R HA 0.035 4.375 4.340 0.000 0.000 0.241 150 R C -0.156 176.099 176.300 -0.076 0.000 1.784 150 R CA 0.069 56.128 56.100 -0.069 0.000 1.509 150 R CB -0.254 30.047 30.300 0.002 0.000 1.275 150 R HN 0.074 nan 8.270 nan 0.000 0.642 151 F N -1.868 117.812 119.950 -0.451 0.000 2.801 151 F HA 0.193 4.720 4.527 0.000 0.000 0.381 151 F C 1.191 176.612 175.800 -0.633 0.000 0.861 151 F CA -0.066 57.575 58.000 -0.599 0.000 1.039 151 F CB 0.423 39.127 39.000 -0.493 0.000 1.041 151 F HN -0.098 nan 8.300 nan 0.000 0.596 152 K N 0.851 121.084 120.400 -0.279 0.000 2.021 152 K HA -0.042 4.278 4.320 0.000 0.000 0.205 152 K C 1.796 178.165 176.600 -0.385 0.000 1.047 152 K CA 1.528 57.651 56.287 -0.274 0.000 0.943 152 K CB -0.208 32.214 32.500 -0.130 0.000 0.725 152 K HN 0.221 nan 8.250 nan 0.000 0.439 153 R N 1.281 121.602 120.500 -0.299 0.000 2.341 153 R HA 0.058 4.398 4.340 0.000 0.000 0.213 153 R C 0.677 176.772 176.300 -0.342 0.000 1.082 153 R CA 0.368 56.326 56.100 -0.236 0.000 1.017 153 R CB -0.355 29.860 30.300 -0.142 0.000 0.860 153 R HN -0.100 nan 8.270 nan 0.000 0.473 154 S N 0.723 116.014 115.700 -0.682 0.000 2.641 154 S HA 0.248 4.718 4.470 0.000 0.000 0.251 154 S C 0.201 174.441 174.600 -0.600 0.000 1.332 154 S CA -0.091 57.573 58.200 -0.894 0.000 0.968 154 S CB 1.264 63.292 63.200 -1.953 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 -1.030 175.457 176.094 0.654 0.000 1.059 155 V CA -0.889 61.613 62.300 0.337 0.000 0.886 155 V CB 1.155 33.156 31.823 0.296 0.000 1.007 155 V HN 0.581 nan 8.190 nan 0.000 0.426 156 L N 4.848 126.426 121.223 0.591 0.000 2.330 156 L HA 0.857 5.197 4.340 0.000 0.000 0.271 156 L C -0.305 176.590 176.870 0.042 0.000 1.013 156 L CA -0.376 54.515 54.840 0.085 0.000 0.816 156 L CB 2.297 43.935 42.059 -0.701 0.000 1.287 156 L HN 0.615 nan 8.230 nan 0.000 0.435 157 V N 5.198 125.126 119.914 0.024 0.000 2.250 157 V HA 0.300 4.420 4.120 0.000 0.000 0.268 157 V C -0.240 175.863 176.094 0.015 0.000 1.043 157 V CA -1.036 61.290 62.300 0.043 0.000 0.814 157 V CB 0.501 32.369 31.823 0.076 0.000 1.072 157 V HN 0.741 nan 8.190 nan 0.000 0.451 158 K N 1.843 122.234 120.400 -0.015 0.000 2.485 158 K HA 0.130 4.450 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 0.273 32.754 32.500 -0.031 0.000 0.906 158 K HN 0.614 nan 8.250 nan 0.000 0.488 159 T N -0.727 113.854 114.554 0.046 0.000 2.882 159 T HA 0.421 4.771 4.350 0.000 0.000 0.287 159 T C 0.270 174.983 174.700 0.021 0.000 0.992 159 T CA -0.545 61.574 62.100 0.032 0.000 1.076 159 T CB 2.125 71.009 68.868 0.026 0.000 0.961 159 T HN 0.852 nan 8.240 nan 0.000 0.490 160 K N 0.919 121.326 120.400 0.012 0.000 2.475 160 K HA 0.152 4.472 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 0.280 56.569 56.287 0.004 0.000 1.121 160 K CB 0.304 32.802 32.500 -0.004 0.000 3.238 160 K HN 0.713 nan 8.250 nan 0.000 0.873 161 D N 1.332 121.725 120.400 -0.010 0.000 3.888 161 D HA 0.124 4.764 4.640 0.000 0.000 0.271 161 D C -1.333 174.946 176.300 -0.035 0.000 1.399 161 D CA -0.275 53.718 54.000 -0.011 0.000 0.775 161 D CB -0.108 40.689 40.800 -0.005 0.000 1.356 161 D HN 0.290 nan 8.370 nan 0.000 0.753 162 Q N 1.203 120.963 119.800 -0.066 0.000 2.321 162 Q HA 0.418 4.758 4.340 0.000 0.000 0.270 162 Q C -2.494 173.363 176.000 -0.239 0.000 1.032 162 Q CA -1.861 53.872 55.803 -0.118 0.000 0.784 162 Q CB 3.060 31.736 28.738 -0.104 0.000 1.264 162 Q HN 0.036 nan 8.270 nan 0.000 0.448 163 P HA -0.058 nan 4.420 nan 0.000 0.241 163 P C -1.249 175.528 177.300 -0.870 0.000 1.760 163 P CA 0.316 63.057 63.100 -0.597 0.000 1.081 163 P CB -0.069 31.491 31.700 -0.234 0.000 1.975 164 Q N 0.148 119.363 119.800 -0.975 0.000 2.518 164 Q HA 0.159 4.499 4.340 0.000 0.000 0.254 164 Q C -1.438 174.370 176.000 -0.320 0.000 0.962 164 Q CA -0.850 54.596 55.803 -0.595 0.000 0.982 164 Q CB 0.476 29.047 28.738 -0.280 0.000 1.516 164 Q HN -0.116 nan 8.270 nan 0.000 0.426 165 V N 2.799 122.660 119.914 -0.089 0.000 2.157 165 V HA 0.016 4.136 4.120 0.000 0.000 0.241 165 V C 0.324 176.448 176.094 0.051 0.000 1.349 165 V CA 0.260 62.605 62.300 0.076 0.000 1.319 165 V CB -0.594 31.347 31.823 0.196 0.000 1.421 165 V HN 0.594 nan 8.190 nan 0.000 0.501 166 Q N 2.458 122.272 119.800 0.024 0.000 2.286 166 Q HA 0.248 4.588 4.340 0.000 0.000 0.265 166 Q C -0.448 175.609 176.000 0.094 0.000 1.080 166 Q CA -0.019 55.814 55.803 0.051 0.000 0.906 166 Q CB 1.132 29.896 28.738 0.043 0.000 1.227 166 Q HN 0.568 nan 8.270 nan 0.000 0.409 167 V N 4.832 124.805 119.914 0.100 0.000 2.315 167 V HA 0.174 4.294 4.120 0.000 0.000 0.265 167 V C -0.279 175.897 176.094 0.136 0.000 1.019 167 V CA -0.678 61.696 62.300 0.123 0.000 0.824 167 V CB -0.393 31.486 31.823 0.093 0.000 1.072 167 V HN 0.644 nan 8.190 nan 0.000 0.448 168 F N 2.760 122.743 119.950 0.056 0.000 2.589 168 F HA 0.208 4.735 4.527 0.000 0.000 0.352 168 F C 1.028 176.856 175.800 0.048 0.000 1.168 168 F CA 0.877 58.908 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 0.392 nan 8.300 nan 0.000 0.608 169 I N 1.245 121.833 120.570 0.030 0.000 5.157 169 I HA 0.378 4.548 4.170 0.000 0.000 0.350 169 I C 0.365 176.528 176.117 0.075 0.000 1.233 169 I CA 1.093 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 -0.033 108.758 108.800 -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 -0.126 174.754 174.900 -0.034 0.000 0.897 170 G CA 0.584 45.727 45.100 0.072 0.000 1.142 170 G HN 0.438 nan 8.290 nan 0.000 0.433 171 T N -2.130 112.403 114.554 -0.035 0.000 2.570 171 T HA 0.684 5.034 4.350 0.000 0.000 0.239 171 T C -1.217 173.454 174.700 -0.048 0.000 0.829 171 T CA 0.639 62.717 62.100 -0.037 0.000 1.264 171 T CB 1.763 70.650 68.868 0.033 0.000 1.546 171 T HN 1.556 nan 8.240 nan 0.000 0.465 172 E N 0.665 120.853 120.200 -0.021 0.000 2.762 172 E HA 0.517 4.867 4.350 0.000 0.000 0.384 172 E C -1.958 174.635 176.600 -0.011 0.000 1.086 172 E CA -0.789 55.595 56.400 -0.026 0.000 0.769 172 E CB -0.232 29.442 29.700 -0.044 0.000 1.560 172 E HN 0.845 nan 8.360 nan 0.000 0.384 176 P HA -0.213 nan 4.420 nan 0.000 0.219 176 P C 0.267 177.557 177.300 -0.017 0.000 1.144 176 P CA 1.177 64.265 63.100 -0.020 0.000 0.806 176 P CB 0.309 31.993 31.700 -0.027 0.000 0.771 177 E N -1.005 119.187 120.200 -0.014 0.000 2.526 177 E HA -0.085 4.265 4.350 0.000 0.000 0.198 177 E C 0.882 177.478 176.600 -0.008 0.000 1.091 177 E CA 0.421 56.815 56.400 -0.011 0.000 0.880 177 E CB -1.086 28.608 29.700 -0.011 0.000 0.873 177 E HN 0.283 nan 8.360 nan 0.000 0.527 178 D N -0.083 120.313 120.400 -0.007 0.000 2.338 178 D HA -0.033 4.607 4.640 0.000 0.000 0.239 178 D C 0.401 176.700 176.300 -0.002 0.000 1.095 178 D CA 0.278 54.276 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 0.271 121.492 121.223 -0.003 0.000 2.715 179 L HA 0.179 4.519 4.340 0.000 0.000 0.238 179 L C 2.067 178.939 176.870 0.003 0.000 1.212 179 L CA -0.316 54.524 54.840 0.001 0.000 1.017 179 L CB -0.173 41.885 42.059 -0.002 0.000 1.269 179 L HN -0.092 nan 8.230 nan 0.000 0.452 180 A N 0.335 123.157 122.820 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 0.008 0.000 1.164 180 A CA 1.913 53.953 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 -3.178 117.028 120.200 0.009 0.000 2.318 181 E HA -0.050 4.300 4.350 0.000 0.000 0.180 181 E C 1.159 177.768 176.600 0.016 0.000 0.931 181 E CA 0.322 56.730 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 1.289 119.997 118.700 0.014 0.000 2.106 182 N HA -0.078 4.662 4.740 0.000 0.000 0.188 182 N C 1.681 177.204 175.510 0.021 0.000 1.029 182 N CA 1.712 54.771 53.050 0.016 0.000 0.848 182 N CB 0.008 38.501 38.487 0.010 0.000 1.007 182 N HN 0.234 nan 8.380 nan 0.000 0.423 183 A N 0.983 123.814 122.820 0.018 0.000 2.015 183 A HA -0.027 4.293 4.320 0.000 0.000 0.219 183 A C 1.907 179.508 177.584 0.028 0.000 1.163 183 A CA 0.722 52.772 52.037 0.022 0.000 0.646 183 A CB -0.330 18.678 19.000 0.014 0.000 0.806 183 A HN 0.335 nan 8.150 nan 0.000 0.448 184 I N -0.813 119.772 120.570 0.024 0.000 3.251 184 I HA 0.010 4.180 4.170 0.000 0.000 0.277 184 I C 1.817 177.953 176.117 0.032 0.000 1.268 184 I CA 0.971 62.286 61.300 0.026 0.000 1.449 184 I CB -1.336 36.676 38.000 0.021 0.000 1.083 184 I HN 0.309 nan 8.210 nan 0.000 0.464 185 A N 0.105 122.946 122.820 0.035 0.000 2.708 185 A HA 0.496 4.816 4.320 0.000 0.000 0.293 185 A C 1.317 178.932 177.584 0.052 0.000 1.303 185 A CA 0.004 52.066 52.037 0.041 0.000 0.949 185 A CB -0.067 18.955 19.000 0.037 0.000 1.121 185 A HN 0.112 nan 8.150 nan 0.000 0.542 186 V N -1.532 118.416 119.914 0.056 0.000 4.197 186 V HA 0.124 4.244 4.120 0.000 0.000 0.176 186 V C 1.994 178.132 176.094 0.073 0.000 1.208 186 V CA 0.389 62.732 62.300 0.072 0.000 1.306 186 V CB -0.800 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 0.553 121.816 121.223 0.065 0.000 2.022 187 L HA -0.005 4.335 4.340 0.000 0.000 0.204 187 L C 2.199 179.100 176.870 0.052 0.000 1.076 187 L CA 2.002 56.880 54.840 0.063 0.000 0.749 187 L CB -0.718 41.378 42.059 0.061 0.000 0.903 187 L HN 0.416 nan 8.230 nan 0.000 0.439 188 N N 0.171 118.897 118.700 0.044 0.000 2.205 188 N HA -0.192 4.548 4.740 0.000 0.000 0.186 188 N C 1.873 177.405 175.510 0.037 0.000 1.015 188 N CA 0.918 53.990 53.050 0.036 0.000 0.862 188 N CB -0.155 38.350 38.487 0.029 0.000 0.986 188 N HN 0.339 nan 8.380 nan 0.000 0.429 189 A N 1.937 124.782 122.820 0.043 0.000 1.865 189 A HA -0.092 4.228 4.320 0.000 0.000 0.217 189 A C 1.183 178.795 177.584 0.047 0.000 1.191 189 A CA 0.834 52.898 52.037 0.045 0.000 0.623 189 A CB -0.707 18.324 19.000 0.052 0.000 0.826 189 A HN 0.199 nan 8.150 nan 0.000 0.444 190 I N 0.441 121.043 120.570 0.053 0.000 2.725 190 I HA -0.010 4.160 4.170 0.000 0.000 0.296 190 I C 1.037 177.179 176.117 0.042 0.000 1.155 190 I CA 0.860 62.192 61.300 0.052 0.000 1.450 190 I CB -0.158 37.877 38.000 0.059 0.000 1.478 190 I HN 0.628 nan 8.210 nan 0.000 0.642 191 E N 3.913 124.135 120.200 0.036 0.000 2.439 191 E HA -0.011 4.339 4.350 0.000 0.000 0.185 191 E C 0.571 177.186 176.600 0.026 0.000 0.959 191 E CA 0.033 56.450 56.400 0.029 0.000 1.481 191 E CB 0.328 30.044 29.700 0.026 0.000 2.277 191 E HN 0.570 nan 8.360 nan 0.000 0.950 192 N N 0.344 119.062 118.700 0.029 0.000 2.234 192 N HA 0.145 4.885 4.740 0.000 0.000 0.227 192 N C 0.615 176.143 175.510 0.029 0.000 1.151 192 N CA 0.304 53.370 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 -0.536 119.883 120.400 0.032 0.000 2.638 193 K HA 0.509 4.829 4.320 0.000 0.000 0.207 193 K C 0.337 176.954 176.600 0.029 0.000 1.429 193 K CA 0.435 56.742 56.287 0.034 0.000 0.957 193 K CB -0.360 32.167 32.500 0.044 0.000 1.733 193 K HN 0.034 nan 8.250 nan 0.000 0.474 194 A N 1.156 123.995 122.820 0.032 0.000 2.307 194 A HA 0.354 4.674 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 0.394 52.447 52.037 0.027 0.000 0.810 194 A CB 0.006 19.024 19.000 0.031 0.000 1.123 194 A HN 0.232 nan 8.150 nan 0.000 0.509 195 K N -0.236 120.174 120.400 0.016 0.000 2.562 195 K HA 0.494 4.814 4.320 0.000 0.000 0.206 195 K C -0.949 175.657 176.600 0.009 0.000 1.033 195 K CA -0.016 56.278 56.287 0.011 0.000 1.029 195 K CB 1.129 33.634 32.500 0.008 0.000 1.393 195 K HN 0.710 nan 8.250 nan 0.000 0.539 196 V N -1.918 118.003 119.914 0.010 0.000 3.206 196 V HA 0.685 4.805 4.120 0.000 0.000 0.305 196 V C -0.068 176.029 176.094 0.005 0.000 1.257 196 V CA -0.776 61.528 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 0.044 120.244 120.200 0.000 0.000 2.097 197 E HA 0.208 4.558 4.350 0.000 0.000 0.231 197 E C 0.421 177.018 176.600 -0.005 0.000 1.073 197 E CA 1.103 57.502 56.400 -0.001 0.000 1.554 197 E CB 0.649 30.349 29.700 -0.000 0.000 3.728 197 E HN 1.288 nan 8.360 nan 0.000 1.007 198 T N -1.730 112.818 114.554 -0.011 0.000 2.618 198 T HA 0.299 4.649 4.350 0.000 0.000 0.286 198 T C -0.131 174.550 174.700 -0.032 0.000 1.027 198 T CA -0.125 61.964 62.100 -0.019 0.000 1.063 198 T CB 0.651 69.510 68.868 -0.016 0.000 1.440 198 T HN 0.399 nan 8.240 nan 0.000 0.505 199 N N -0.878 117.799 118.700 -0.039 0.000 2.765 199 N HA -0.197 4.543 4.740 0.000 0.000 0.248 199 N C 0.205 175.657 175.510 -0.097 0.000 1.063 199 N CA 0.220 53.237 53.050 -0.054 0.000 0.862 199 N CB -1.488 36.973 38.487 -0.043 0.000 1.145 199 N HN 0.619 nan 8.380 nan 0.000 0.581 200 L N 1.654 122.806 121.223 -0.119 0.000 2.464 200 L HA 0.249 4.589 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 0.189 54.890 54.840 -0.232 0.000 0.818 200 L CB 0.799 42.709 42.059 -0.249 0.000 1.102 200 L HN 0.228 nan 8.230 nan 0.000 0.473 201 R N 1.293 121.594 120.500 -0.331 0.000 3.255 201 R HA -0.045 4.295 4.340 0.000 0.000 0.268 201 R C 0.129 176.419 176.300 -0.017 0.000 1.121 201 R CA -0.242 55.772 56.100 -0.143 0.000 1.133 201 R CB 0.125 30.367 30.300 -0.097 0.000 1.038 201 R HN 0.729 nan 8.270 nan 0.000 0.523 202 N N -0.348 118.408 118.700 0.094 0.000 2.267 202 N HA 0.063 4.803 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 0.510 53.618 53.050 0.097 0.000 0.887 202 N CB 0.267 38.825 38.487 0.118 0.000 1.120 202 N HN 0.293 nan 8.380 nan 0.000 0.440 203 I N 0.821 121.408 120.570 0.028 0.000 2.433 203 I HA 0.330 4.500 4.170 0.000 0.000 0.292 203 I C -1.001 175.101 176.117 -0.025 0.000 1.001 203 I CA -0.620 60.740 61.300 0.100 0.000 1.119 203 I CB 0.844 38.869 38.000 0.041 0.000 1.289 203 I HN 0.341 nan 8.210 nan 0.000 0.438 204 Y N 4.679 125.021 120.300 0.070 0.000 2.570 204 Y HA 0.756 5.306 4.550 0.000 0.000 0.345 204 Y C -0.059 175.863 175.900 0.036 0.000 1.014 204 Y CA -0.929 57.200 58.100 0.048 0.000 1.063 204 Y CB 2.223 40.710 38.460 0.045 0.000 1.272 204 Y HN 0.309 nan 8.280 nan 0.000 0.477 205 V N -0.782 119.242 119.914 0.184 0.000 3.188 205 V HA 0.910 5.030 4.120 0.000 0.000 0.305 205 V C -1.231 174.921 176.094 0.097 0.000 1.232 205 V CA -1.297 61.066 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 -0.309 120.129 120.400 0.063 0.000 2.670 206 K HA 0.679 4.999 4.320 0.000 0.000 0.289 206 K C -0.497 176.126 176.600 0.038 0.000 1.045 206 K CA -0.218 56.104 56.287 0.058 0.000 0.834 206 K CB 1.347 33.880 32.500 0.055 0.000 1.531 206 K HN 1.051 nan 8.250 nan 0.000 0.376 207 T N -1.335 113.247 114.554 0.045 0.000 2.852 207 T HA 0.350 4.700 4.350 0.000 0.000 0.281 207 T C 0.449 175.157 174.700 0.013 0.000 0.993 207 T CA -0.456 61.665 62.100 0.034 0.000 0.933 207 T CB 0.968 69.879 68.868 0.072 0.000 1.187 207 T HN 0.519 nan 8.240 nan 0.000 0.559 211 K N -0.464 119.941 120.400 0.007 0.000 1.956 211 K HA 0.826 5.146 4.320 0.000 0.000 0.245 211 K C -1.070 175.541 176.600 0.018 0.000 1.015 211 K CA -0.279 56.003 56.287 -0.008 0.000 0.864 211 K CB 2.118 34.586 32.500 -0.053 0.000 1.570 211 K HN 0.634 nan 8.250 nan 0.000 0.577 212 A N 0.638 123.471 122.820 0.022 0.000 2.475 212 A HA 0.660 4.980 4.320 0.000 0.000 0.301 212 A C -0.713 176.911 177.584 0.066 0.000 1.059 212 A CA -0.599 51.469 52.037 0.051 0.000 0.710 212 A CB 1.148 20.180 19.000 0.055 0.000 1.288 212 A HN 0.304 nan 8.150 nan 0.000 0.408 213 V N 0.578 120.543 119.914 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 -0.767 61.579 62.300 0.077 0.000 0.948 213 V CB 1.153 33.019 31.823 0.072 0.000 1.269 213 V HN 0.943 nan 8.190 nan 0.000 0.469 214 K N -1.081 119.339 120.400 0.034 0.000 2.522 214 K HA 0.776 5.096 4.320 0.000 0.000 0.275 214 K C -1.511 175.062 176.600 -0.045 0.000 1.006 214 K CA -0.581 55.686 56.287 -0.033 0.000 0.890 214 K CB 2.402 34.858 32.500 -0.075 0.000 1.475 214 K HN 0.384 nan 8.250 nan 0.000 0.441 215 V N -0.099 119.755 119.914 -0.100 0.000 3.344 215 V HA 0.585 4.705 4.120 0.000 0.000 0.301 215 V C -0.651 175.396 176.094 -0.079 0.000 1.286 215 V CA -0.947 61.314 62.300 -0.065 0.000 1.028 215 V CB 1.645 33.440 31.823 -0.047 0.000 1.223 215 V HN 0.655 nan 8.190 nan 0.000 0.478 216 K N -0.647 119.719 120.400 -0.056 0.000 2.522 216 K HA 0.537 4.857 4.320 0.000 0.000 0.275 216 K C -0.929 175.648 176.600 -0.038 0.000 1.006 216 K CA -0.913 55.344 56.287 -0.050 0.000 0.890 216 K CB 2.964 35.444 32.500 -0.033 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