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 2jcb_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHVREEK LRLRKQIIEH MNSLSKERYT TLSEQIVFSL YEQKEWAEAK DATA SEQUENCE TIGITLSMEN EVNTYPIIEK AWKEGKRVVV PKCNKETRTM SFRQISNFDQ DATA SEQUENCE LETVYMNLRE PIPALTEEVN ADEIDLQIVP GVAYTERGER IGYGGGYYDR DATA SEQUENCE YLVHYKGKTL SLAYSFQMVE HIPVEPFDKN VEKIITEKGT MVKN 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.461 175.328 0.221 0.000 0.993 -4 H CA 0.000 56.107 56.048 0.098 0.000 1.023 -4 H CB 0.000 29.794 29.762 0.054 0.000 1.292 -3 H N -0.274 118.975 119.070 0.298 0.000 2.757 -3 H HA 0.026 4.579 4.556 -0.006 0.000 0.370 -3 H C 1.576 176.945 175.328 0.070 0.000 1.172 -3 H CA 0.937 57.089 56.048 0.172 0.000 1.426 -3 H CB 0.689 30.460 29.762 0.016 0.000 1.438 -3 H HN 0.293 nan 8.280 nan 0.000 0.612 -2 H N 1.026 120.185 119.070 0.147 0.000 2.352 -2 H HA -0.201 4.351 4.556 -0.006 0.000 0.299 -2 H C 1.958 177.344 175.328 0.097 0.000 1.097 -2 H CA 2.559 58.679 56.048 0.120 0.000 1.311 -2 H CB -0.024 29.816 29.762 0.130 0.000 1.377 -2 H HN 0.893 nan 8.280 nan 0.000 0.504 -1 H N -2.482 116.568 119.070 -0.033 0.000 2.353 -1 H HA -0.096 4.456 4.556 -0.007 0.000 0.300 -1 H C 2.015 177.263 175.328 -0.134 0.000 1.090 -1 H CA 1.678 57.642 56.048 -0.139 0.000 1.327 -1 H CB -0.888 28.807 29.762 -0.111 0.000 1.383 -1 H HN 0.538 nan 8.280 nan 0.000 0.508 0 H N 0.004 118.793 119.070 -0.468 0.000 2.357 0 H HA -0.139 4.413 4.556 -0.007 0.000 0.296 0 H C 2.253 177.493 175.328 -0.146 0.000 1.108 0 H CA 1.598 57.481 56.048 -0.275 0.000 1.273 0 H CB 0.001 29.588 29.762 -0.292 0.000 1.367 0 H HN 0.222 nan 8.280 nan 0.000 0.498 1 V N 0.701 120.595 119.914 -0.034 0.000 2.255 1 V HA -0.196 3.920 4.120 -0.006 0.000 0.243 1 V C 2.373 178.428 176.094 -0.064 0.000 1.038 1 V CA 1.527 63.805 62.300 -0.036 0.000 1.008 1 V CB -0.185 31.620 31.823 -0.029 0.000 0.645 1 V HN 0.377 nan 8.190 nan 0.000 0.449 2 R N 0.298 120.703 120.500 -0.158 0.000 2.091 2 R HA -0.190 4.146 4.340 -0.006 0.000 0.238 2 R C 2.118 178.401 176.300 -0.027 0.000 1.136 2 R CA 1.592 57.633 56.100 -0.099 0.000 0.959 2 R CB -0.715 29.486 30.300 -0.166 0.000 0.856 2 R HN 0.614 nan 8.270 nan 0.000 0.437 3 E N 0.545 120.734 120.200 -0.017 0.000 2.072 3 E HA -0.183 4.163 4.350 -0.006 0.000 0.191 3 E C 1.958 178.570 176.600 0.021 0.000 0.985 3 E CA 1.007 57.417 56.400 0.016 0.000 0.801 3 E CB -0.022 29.699 29.700 0.036 0.000 0.750 3 E HN 0.425 nan 8.360 nan 0.000 0.452 4 E N 1.044 121.256 120.200 0.020 0.000 2.118 4 E HA -0.239 4.107 4.350 -0.006 0.000 0.195 4 E C 1.817 178.430 176.600 0.022 0.000 0.992 4 E CA 1.134 57.550 56.400 0.028 0.000 0.804 4 E CB 0.153 29.877 29.700 0.040 0.000 0.741 4 E HN 0.053 nan 8.360 nan 0.000 0.458 5 K N 0.103 120.510 120.400 0.012 0.000 2.026 5 K HA -0.120 4.196 4.320 -0.006 0.000 0.208 5 K C 2.280 178.885 176.600 0.010 0.000 1.048 5 K CA 1.184 57.475 56.287 0.005 0.000 0.929 5 K CB -0.085 32.423 32.500 0.012 0.000 0.713 5 K HN 0.229 nan 8.250 nan 0.000 0.439 6 L N 0.310 121.546 121.223 0.020 0.000 2.027 6 L HA -0.174 4.162 4.340 -0.006 0.000 0.206 6 L C 2.735 179.622 176.870 0.028 0.000 1.074 6 L CA 1.139 55.996 54.840 0.028 0.000 0.745 6 L CB -0.478 41.600 42.059 0.033 0.000 0.898 6 L HN 0.235 nan 8.230 nan 0.000 0.433 7 R N 0.489 121.006 120.500 0.028 0.000 2.096 7 R HA -0.210 4.126 4.340 -0.006 0.000 0.240 7 R C 2.309 178.628 176.300 0.031 0.000 1.139 7 R CA 1.652 57.770 56.100 0.030 0.000 0.952 7 R CB -0.248 30.070 30.300 0.030 0.000 0.854 7 R HN 0.323 nan 8.270 nan 0.000 0.436 8 L N -0.357 120.881 121.223 0.025 0.000 2.072 8 L HA -0.095 4.241 4.340 -0.006 0.000 0.205 8 L C 2.860 179.739 176.870 0.014 0.000 1.079 8 L CA 0.997 55.850 54.840 0.023 0.000 0.752 8 L CB -0.352 41.713 42.059 0.010 0.000 0.906 8 L HN 0.220 nan 8.230 nan 0.000 0.436 9 R N 0.457 120.955 120.500 -0.003 0.000 2.080 9 R HA -0.234 4.102 4.340 -0.006 0.000 0.236 9 R C 2.384 178.702 176.300 0.030 0.000 1.137 9 R CA 1.852 57.941 56.100 -0.018 0.000 0.943 9 R CB -0.117 30.171 30.300 -0.020 0.000 0.846 9 R HN 0.162 nan 8.270 nan 0.000 0.431 10 K N 0.477 120.903 120.400 0.044 0.000 2.020 10 K HA -0.290 4.026 4.320 -0.006 0.000 0.212 10 K C 2.229 178.871 176.600 0.069 0.000 1.050 10 K CA 2.190 58.512 56.287 0.059 0.000 0.929 10 K CB -0.193 32.336 32.500 0.049 0.000 0.714 10 K HN 0.285 nan 8.250 nan 0.000 0.443 11 Q N 0.244 120.083 119.800 0.066 0.000 2.096 11 Q HA -0.186 4.150 4.340 -0.006 0.000 0.204 11 Q C 1.965 178.043 176.000 0.130 0.000 0.982 11 Q CA 1.536 57.388 55.803 0.082 0.000 0.850 11 Q CB 0.008 28.789 28.738 0.072 0.000 0.901 11 Q HN 0.324 nan 8.270 nan 0.000 0.422 12 I N 0.859 121.512 120.570 0.139 0.000 2.286 12 I HA -0.209 3.957 4.170 -0.006 0.000 0.245 12 I C 2.411 178.680 176.117 0.254 0.000 1.104 12 I CA 0.929 62.360 61.300 0.217 0.000 1.397 12 I CB -0.915 37.178 38.000 0.154 0.000 1.072 12 I HN 0.326 nan 8.210 nan 0.000 0.417 13 I N 0.782 121.458 120.570 0.176 0.000 2.208 13 I HA -0.319 3.847 4.170 -0.006 0.000 0.245 13 I C 2.586 178.800 176.117 0.163 0.000 1.097 13 I CA 1.448 62.861 61.300 0.188 0.000 1.363 13 I CB -0.306 37.795 38.000 0.168 0.000 1.051 13 I HN 0.304 nan 8.210 nan 0.000 0.413 14 E N 0.302 120.576 120.200 0.122 0.000 2.077 14 E HA -0.311 4.035 4.350 -0.006 0.000 0.193 14 E C 2.338 178.970 176.600 0.053 0.000 0.989 14 E CA 1.288 57.730 56.400 0.070 0.000 0.800 14 E CB -0.094 29.631 29.700 0.043 0.000 0.746 14 E HN 0.461 nan 8.360 nan 0.000 0.452 15 H N 0.546 119.591 119.070 -0.042 0.000 2.321 15 H HA -0.118 4.435 4.556 -0.006 0.000 0.300 15 H C 2.081 177.262 175.328 -0.245 0.000 1.087 15 H CA 1.881 57.802 56.048 -0.212 0.000 1.319 15 H CB -0.298 29.283 29.762 -0.301 0.000 1.379 15 H HN 0.270 nan 8.280 nan 0.000 0.501 16 M N 0.164 119.906 119.600 0.237 0.000 2.086 16 M HA -0.185 4.291 4.480 -0.006 0.000 0.261 16 M C 1.790 178.178 176.300 0.146 0.000 1.067 16 M CA 1.670 57.157 55.300 0.312 0.000 1.116 16 M CB -0.013 32.848 32.600 0.436 0.000 1.348 16 M HN 0.144 nan 8.290 nan 0.000 0.407 17 N N 0.312 119.076 118.700 0.105 0.000 2.289 17 N HA -0.121 4.615 4.740 -0.006 0.000 0.184 17 N C 1.725 177.227 175.510 -0.014 0.000 1.016 17 N CA 1.778 54.852 53.050 0.041 0.000 0.872 17 N CB -0.426 38.085 38.487 0.041 0.000 0.973 17 N HN 0.525 nan 8.380 nan 0.000 0.433 18 S N 0.020 115.691 115.700 -0.049 0.000 2.522 18 S HA 0.068 4.535 4.470 -0.006 0.000 0.227 18 S C 0.930 175.467 174.600 -0.104 0.000 0.986 18 S CA -0.197 57.941 58.200 -0.103 0.000 0.929 18 S CB -0.290 62.797 63.200 -0.188 0.000 0.769 18 S HN 0.168 nan 8.310 nan 0.000 0.529 19 L N 3.859 125.037 121.223 -0.076 0.000 2.601 19 L HA 0.058 4.394 4.340 -0.006 0.000 0.277 19 L C 0.989 177.840 176.870 -0.031 0.000 1.219 19 L CA -0.285 54.519 54.840 -0.060 0.000 0.915 19 L CB 0.179 42.220 42.059 -0.030 0.000 1.160 19 L HN 0.479 nan 8.230 nan 0.000 0.494 20 S N 2.705 118.391 115.700 -0.024 0.000 2.580 20 S HA -0.021 4.445 4.470 -0.006 0.000 0.266 20 S C 0.903 175.531 174.600 0.047 0.000 1.354 20 S CA -0.491 57.708 58.200 -0.002 0.000 1.008 20 S CB 1.263 64.461 63.200 -0.003 0.000 0.898 20 S HN 0.650 nan 8.310 nan 0.000 0.555 21 K N 0.897 121.324 120.400 0.045 0.000 2.057 21 K HA -0.142 4.175 4.320 -0.006 0.000 0.207 21 K C 2.090 178.776 176.600 0.144 0.000 1.049 21 K CA 1.856 58.202 56.287 0.099 0.000 0.931 21 K CB -0.556 31.976 32.500 0.054 0.000 0.714 21 K HN 0.738 nan 8.250 nan 0.000 0.440 22 E N 0.581 120.829 120.200 0.080 0.000 2.058 22 E HA -0.230 4.116 4.350 -0.006 0.000 0.194 22 E C 1.913 178.553 176.600 0.068 0.000 0.997 22 E CA 1.242 57.679 56.400 0.062 0.000 0.801 22 E CB -0.002 29.717 29.700 0.032 0.000 0.746 22 E HN 0.188 nan 8.360 nan 0.000 0.450 23 R N -0.223 120.317 120.500 0.067 0.000 2.066 23 R HA -0.156 4.180 4.340 -0.006 0.000 0.232 23 R C 2.386 178.745 176.300 0.099 0.000 1.131 23 R CA 1.352 57.488 56.100 0.060 0.000 0.955 23 R CB -1.414 28.902 30.300 0.027 0.000 0.851 23 R HN 0.352 nan 8.270 nan 0.000 0.432 24 Y N 1.916 122.224 120.300 0.013 0.000 2.069 24 Y HA -0.302 4.245 4.550 -0.006 0.000 0.278 24 Y C 2.221 178.197 175.900 0.127 0.000 1.175 24 Y CA 2.389 60.541 58.100 0.088 0.000 1.134 24 Y CB -0.573 37.932 38.460 0.076 0.000 0.965 24 Y HN 0.015 nan 8.280 nan 0.000 0.498 25 T N -0.640 113.917 114.554 0.006 0.000 2.701 25 T HA -0.152 4.195 4.350 -0.006 0.000 0.263 25 T C 1.767 176.417 174.700 -0.083 0.000 1.040 25 T CA 2.138 64.180 62.100 -0.096 0.000 1.147 25 T CB -0.710 68.184 68.868 0.043 0.000 0.865 25 T HN 0.420 nan 8.240 nan 0.000 0.426 26 T N 2.649 117.193 114.554 -0.018 0.000 2.708 26 T HA 0.039 4.385 4.350 -0.006 0.000 0.266 26 T C 2.040 176.730 174.700 -0.016 0.000 1.037 26 T CA 0.943 63.032 62.100 -0.018 0.000 1.146 26 T CB -0.512 68.355 68.868 -0.002 0.000 0.865 26 T HN 0.204 nan 8.240 nan 0.000 0.435 27 L N 0.701 121.945 121.223 0.034 0.000 2.056 27 L HA -0.082 4.254 4.340 -0.006 0.000 0.207 27 L C 2.906 179.796 176.870 0.032 0.000 1.078 27 L CA 0.943 55.841 54.840 0.097 0.000 0.749 27 L CB -0.601 41.622 42.059 0.274 0.000 0.901 27 L HN 0.230 nan 8.230 nan 0.000 0.433 28 S N -0.415 115.268 115.700 -0.029 0.000 2.368 28 S HA -0.204 4.262 4.470 -0.006 0.000 0.225 28 S C 1.850 176.357 174.600 -0.154 0.000 1.030 28 S CA 1.278 59.380 58.200 -0.162 0.000 0.999 28 S CB -0.133 62.864 63.200 -0.338 0.000 0.844 28 S HN 0.409 nan 8.310 nan 0.000 0.459 29 E N 0.907 121.036 120.200 -0.118 0.000 2.058 29 E HA -0.196 4.150 4.350 -0.006 0.000 0.194 29 E C 2.390 178.942 176.600 -0.081 0.000 0.997 29 E CA 1.207 57.557 56.400 -0.083 0.000 0.801 29 E CB -0.117 29.548 29.700 -0.058 0.000 0.746 29 E HN 0.538 nan 8.360 nan 0.000 0.450 30 Q N 0.080 119.831 119.800 -0.082 0.000 2.084 30 Q HA -0.156 4.181 4.340 -0.006 0.000 0.202 30 Q C 2.259 178.215 176.000 -0.074 0.000 0.978 30 Q CA 1.105 56.861 55.803 -0.077 0.000 0.844 30 Q CB -0.060 28.636 28.738 -0.071 0.000 0.898 30 Q HN 0.347 nan 8.270 nan 0.000 0.426 31 I N 0.312 120.802 120.570 -0.133 0.000 2.202 31 I HA -0.221 3.946 4.170 -0.006 0.000 0.242 31 I C 2.395 178.337 176.117 -0.292 0.000 1.091 31 I CA 0.967 62.151 61.300 -0.194 0.000 1.368 31 I CB -0.317 37.541 38.000 -0.237 0.000 1.058 31 I HN 0.150 nan 8.210 nan 0.000 0.410 32 V N -1.486 118.211 119.914 -0.362 0.000 2.515 32 V HA -0.263 3.853 4.120 -0.006 0.000 0.250 32 V C 2.363 177.847 176.094 -1.017 0.000 1.058 32 V CA 1.317 63.197 62.300 -0.700 0.000 1.064 32 V CB -1.230 30.226 31.823 -0.612 0.000 0.675 32 V HN 0.393 nan 8.190 nan 0.000 0.461 33 F N 1.877 121.450 119.950 -0.629 0.000 2.126 33 F HA -0.137 4.386 4.527 -0.006 0.000 0.299 33 F C 2.724 178.284 175.800 -0.398 0.000 1.096 33 F CA 2.107 59.847 58.000 -0.434 0.000 1.255 33 F CB -0.413 38.470 39.000 -0.195 0.000 0.997 33 F HN 0.236 nan 8.300 nan 0.000 0.479 34 S N 0.197 115.794 115.700 -0.172 0.000 2.368 34 S HA -0.170 4.296 4.470 -0.006 0.000 0.224 34 S C 2.074 176.484 174.600 -0.317 0.000 1.029 34 S CA 1.154 59.250 58.200 -0.174 0.000 0.988 34 S CB -0.757 62.395 63.200 -0.080 0.000 0.838 34 S HN 0.452 nan 8.310 nan 0.000 0.462 35 L N 1.166 122.120 121.223 -0.448 0.000 2.021 35 L HA -0.135 4.201 4.340 -0.006 0.000 0.215 35 L C 1.891 178.472 176.870 -0.481 0.000 1.074 35 L CA 2.113 56.675 54.840 -0.464 0.000 0.760 35 L CB -1.144 40.538 42.059 -0.628 0.000 0.889 35 L HN 0.406 nan 8.230 nan 0.000 0.433 36 Y N 0.191 120.072 120.300 -0.699 0.000 2.497 36 Y HA -0.049 4.497 4.550 -0.007 0.000 0.292 36 Y C 2.436 178.109 175.900 -0.378 0.000 1.137 36 Y CA 0.675 58.261 58.100 -0.856 0.000 1.285 36 Y CB -0.879 37.147 38.460 -0.723 0.000 0.991 36 Y HN 0.450 nan 8.280 nan 0.000 0.556 37 E N -0.268 119.801 120.200 -0.218 0.000 2.435 37 E HA -0.048 4.298 4.350 -0.006 0.000 0.195 37 E C 0.293 176.877 176.600 -0.026 0.000 1.029 37 E CA 0.023 56.343 56.400 -0.133 0.000 0.865 37 E CB 0.127 29.708 29.700 -0.198 0.000 0.833 37 E HN 0.339 nan 8.360 nan 0.000 0.510 38 Q N 1.153 120.957 119.800 0.007 0.000 2.314 38 Q HA 0.022 4.358 4.340 -0.006 0.000 0.258 38 Q C 0.783 176.852 176.000 0.115 0.000 0.954 38 Q CA 0.268 56.102 55.803 0.052 0.000 0.890 38 Q CB 1.397 30.165 28.738 0.050 0.000 1.210 38 Q HN 0.069 nan 8.270 nan 0.000 0.410 39 K N 3.032 123.474 120.400 0.070 0.000 2.074 39 K HA -0.216 4.100 4.320 -0.006 0.000 0.209 39 K C 1.381 178.027 176.600 0.077 0.000 1.048 39 K CA 1.858 58.183 56.287 0.064 0.000 0.926 39 K CB 0.269 32.789 32.500 0.034 0.000 0.713 39 K HN 0.641 nan 8.250 nan 0.000 0.444 40 E N 0.334 120.585 120.200 0.085 0.000 2.204 40 E HA -0.224 4.122 4.350 -0.006 0.000 0.194 40 E C 1.956 178.621 176.600 0.108 0.000 0.989 40 E CA 0.726 57.171 56.400 0.076 0.000 0.824 40 E CB -0.740 29.002 29.700 0.069 0.000 0.756 40 E HN 0.582 nan 8.360 nan 0.000 0.477 41 W N 2.271 123.571 121.300 0.001 0.000 2.378 41 W HA -0.037 4.620 4.660 -0.006 0.000 0.313 41 W C 2.234 178.754 176.519 0.001 0.000 1.197 41 W CA 2.170 59.522 57.345 0.012 0.000 1.304 41 W CB -0.382 29.104 29.460 0.043 0.000 1.148 41 W HN 0.149 nan 8.180 nan 0.000 0.494 42 A N 0.917 123.833 122.820 0.160 0.000 1.908 42 A HA -0.263 4.053 4.320 -0.006 0.000 0.218 42 A C 1.833 179.365 177.584 -0.088 0.000 1.181 42 A CA 2.105 54.168 52.037 0.042 0.000 0.627 42 A CB -0.952 18.111 19.000 0.105 0.000 0.818 42 A HN 0.536 nan 8.150 nan 0.000 0.445 43 E N -0.399 119.765 120.200 -0.059 0.000 2.371 43 E HA 0.235 4.581 4.350 -0.006 0.000 0.194 43 E C 0.773 177.309 176.600 -0.107 0.000 1.012 43 E CA 0.120 56.480 56.400 -0.067 0.000 0.860 43 E CB -0.078 29.604 29.700 -0.029 0.000 0.811 43 E HN 0.582 nan 8.360 nan 0.000 0.502 44 A N 1.467 124.189 122.820 -0.163 0.000 2.450 44 A HA 0.063 4.379 4.320 -0.006 0.000 0.255 44 A C 0.826 178.287 177.584 -0.205 0.000 1.096 44 A CA -0.100 51.836 52.037 -0.170 0.000 0.778 44 A CB 0.411 19.286 19.000 -0.208 0.000 1.031 44 A HN -0.091 nan 8.150 nan 0.000 0.494 45 K N 0.991 121.312 120.400 -0.132 0.000 2.334 45 K HA 0.118 4.435 4.320 -0.006 0.000 0.195 45 K C -0.056 176.479 176.600 -0.109 0.000 1.045 45 K CA 0.908 57.121 56.287 -0.122 0.000 1.004 45 K CB 0.385 32.839 32.500 -0.077 0.000 0.837 45 K HN 0.655 nan 8.250 nan 0.000 0.510 46 T N 1.304 115.803 114.554 -0.091 0.000 2.879 46 T HA 0.575 4.921 4.350 -0.006 0.000 0.290 46 T C -0.285 174.367 174.700 -0.079 0.000 0.993 46 T CA -0.491 61.570 62.100 -0.065 0.000 0.975 46 T CB 1.732 70.589 68.868 -0.019 0.000 0.981 46 T HN -0.135 nan 8.240 nan 0.000 0.439 47 I N 1.882 122.396 120.570 -0.093 0.000 2.509 47 I HA 0.604 4.771 4.170 -0.006 0.000 0.293 47 I C 0.617 176.701 176.117 -0.056 0.000 1.020 47 I CA -0.935 60.313 61.300 -0.086 0.000 1.088 47 I CB 2.078 39.999 38.000 -0.131 0.000 1.267 47 I HN 0.729 nan 8.210 nan 0.000 0.430 48 G N 6.225 114.972 108.800 -0.088 0.000 2.343 48 G HA2 0.746 4.702 3.960 -0.006 0.000 0.319 48 G HA3 0.746 4.702 3.960 -0.006 0.000 0.319 48 G C -1.089 173.815 174.900 0.007 0.000 1.126 48 G CA -0.309 44.724 45.100 -0.112 0.000 0.889 48 G HN 0.572 nan 8.290 nan 0.000 0.457 49 I N 0.829 121.471 120.570 0.121 0.000 3.093 49 I HA 0.612 4.778 4.170 -0.006 0.000 0.308 49 I C 0.011 176.192 176.117 0.106 0.000 1.303 49 I CA -0.852 60.500 61.300 0.087 0.000 0.975 49 I CB 2.606 40.617 38.000 0.019 0.000 1.286 49 I HN 0.678 nan 8.210 nan 0.000 0.459 50 T N 2.622 117.203 114.554 0.043 0.000 2.952 50 T HA 0.624 4.970 4.350 -0.006 0.000 0.286 50 T C -0.571 174.073 174.700 -0.094 0.000 1.024 50 T CA -0.771 61.328 62.100 -0.002 0.000 1.029 50 T CB 1.385 70.265 68.868 0.019 0.000 1.094 50 T HN 0.414 nan 8.240 nan 0.000 0.515 51 L N 3.016 124.166 121.223 -0.122 0.000 2.260 51 L HA 0.381 4.718 4.340 -0.006 0.000 0.289 51 L C 0.959 177.804 176.870 -0.041 0.000 1.057 51 L CA -0.755 53.955 54.840 -0.217 0.000 0.811 51 L CB 1.030 43.002 42.059 -0.144 0.000 1.184 51 L HN 0.925 nan 8.230 nan 0.000 0.429 52 S N 3.555 119.270 115.700 0.025 0.000 2.579 52 S HA 0.613 5.079 4.470 -0.006 0.000 0.275 52 S C -0.205 174.499 174.600 0.174 0.000 1.345 52 S CA -0.628 57.644 58.200 0.121 0.000 1.031 52 S CB 1.233 64.535 63.200 0.170 0.000 0.892 52 S HN 0.543 nan 8.310 nan 0.000 0.529 53 M N 1.442 121.102 119.600 0.099 0.000 2.690 53 M HA 0.385 4.861 4.480 -0.006 0.000 0.302 53 M C 0.499 176.830 176.300 0.052 0.000 1.234 53 M CA -0.750 54.580 55.300 0.050 0.000 0.853 53 M CB 1.777 34.360 32.600 -0.028 0.000 1.748 53 M HN 1.075 nan 8.290 nan 0.000 0.469 54 E N 0.416 120.615 120.200 -0.002 0.000 3.498 54 E HA -0.328 4.019 4.350 -0.006 0.000 0.395 54 E C -0.274 176.286 176.600 -0.067 0.000 1.577 54 E CA 1.729 58.109 56.400 -0.034 0.000 1.700 54 E CB -1.027 28.680 29.700 0.010 0.000 1.647 54 E HN 0.796 nan 8.360 nan 0.000 0.442 55 N N 2.319 121.031 118.700 0.020 0.000 2.268 55 N HA 0.116 4.852 4.740 -0.006 0.000 0.204 55 N C -0.466 175.335 175.510 0.486 0.000 1.124 55 N CA 0.330 53.426 53.050 0.076 0.000 0.838 55 N CB 0.157 38.686 38.487 0.070 0.000 0.994 55 N HN 0.274 nan 8.380 nan 0.000 0.489 56 E N 0.151 120.584 120.200 0.389 0.000 2.437 56 E HA 0.025 4.371 4.350 -0.006 0.000 0.263 56 E C 0.049 176.871 176.600 0.370 0.000 1.030 56 E CA -0.095 56.530 56.400 0.376 0.000 0.934 56 E CB 1.169 31.011 29.700 0.235 0.000 0.943 56 E HN -0.109 nan 8.360 nan 0.000 0.444 57 V N 3.556 123.495 119.914 0.041 0.000 2.644 57 V HA -0.183 3.934 4.120 -0.006 0.000 0.303 57 V C 0.635 176.733 176.094 0.006 0.000 1.058 57 V CA 0.396 62.607 62.300 -0.148 0.000 1.228 57 V CB -0.403 31.166 31.823 -0.422 0.000 0.861 57 V HN 0.634 nan 8.190 nan 0.000 0.484 58 N N 4.437 123.132 118.700 -0.008 0.000 2.427 58 N HA 0.013 4.749 4.740 -0.006 0.000 0.269 58 N C 1.177 176.717 175.510 0.050 0.000 1.235 58 N CA 0.688 53.793 53.050 0.092 0.000 0.934 58 N CB 1.157 39.654 38.487 0.016 0.000 1.121 58 N HN 0.876 nan 8.380 nan 0.000 0.480 59 T N 0.742 115.339 114.554 0.072 0.000 3.065 59 T HA 0.024 4.370 4.350 -0.006 0.000 0.252 59 T C 1.468 176.143 174.700 -0.041 0.000 1.099 59 T CA 0.336 62.422 62.100 -0.024 0.000 1.063 59 T CB -0.390 68.421 68.868 -0.094 0.000 0.948 59 T HN 0.402 nan 8.240 nan 0.000 0.506 60 Y N 2.753 123.066 120.300 0.022 0.000 2.128 60 Y HA 0.040 4.587 4.550 -0.005 0.000 0.284 60 Y C -0.401 175.546 175.900 0.078 0.000 1.154 60 Y CA 1.220 59.337 58.100 0.030 0.000 1.149 60 Y CB -1.689 36.723 38.460 -0.080 0.000 0.976 60 Y HN 0.304 nan 8.280 nan 0.000 0.505 61 P HA -0.162 nan 4.420 nan 0.000 0.219 61 P C 1.276 178.665 177.300 0.149 0.000 1.146 61 P CA 1.635 64.836 63.100 0.168 0.000 0.808 61 P CB -0.127 31.657 31.700 0.140 0.000 0.779 62 I N -1.389 119.251 120.570 0.117 0.000 2.233 62 I HA -0.190 3.976 4.170 -0.006 0.000 0.243 62 I C 2.269 178.436 176.117 0.083 0.000 1.093 62 I CA 1.246 62.633 61.300 0.146 0.000 1.380 62 I CB -0.611 37.448 38.000 0.099 0.000 1.067 62 I HN -0.148 nan 8.210 nan 0.000 0.413 63 I N 0.867 121.382 120.570 -0.091 0.000 2.208 63 I HA -0.301 3.866 4.170 -0.006 0.000 0.245 63 I C 2.478 178.235 176.117 -0.599 0.000 1.097 63 I CA 1.617 62.648 61.300 -0.449 0.000 1.363 63 I CB -0.458 37.193 38.000 -0.581 0.000 1.051 63 I HN 0.261 nan 8.210 nan 0.000 0.413 64 E N 0.568 120.654 120.200 -0.190 0.000 2.085 64 E HA -0.289 4.057 4.350 -0.006 0.000 0.194 64 E C 2.081 178.738 176.600 0.094 0.000 0.994 64 E CA 1.219 57.654 56.400 0.059 0.000 0.801 64 E CB -0.064 29.773 29.700 0.229 0.000 0.743 64 E HN 0.233 nan 8.360 nan 0.000 0.453 65 K N 1.165 121.591 120.400 0.044 0.000 2.025 65 K HA -0.091 4.226 4.320 -0.006 0.000 0.207 65 K C 1.910 178.575 176.600 0.109 0.000 1.049 65 K CA 1.406 57.700 56.287 0.011 0.000 0.933 65 K CB -0.455 31.902 32.500 -0.237 0.000 0.714 65 K HN 0.095 nan 8.250 nan 0.000 0.438 66 A N 0.289 123.196 122.820 0.144 0.000 1.892 66 A HA -0.184 4.132 4.320 -0.006 0.000 0.218 66 A C 2.010 179.624 177.584 0.050 0.000 1.188 66 A CA 1.745 53.780 52.037 -0.003 0.000 0.631 66 A CB -1.144 17.780 19.000 -0.127 0.000 0.822 66 A HN 0.525 nan 8.150 nan 0.000 0.447 67 W N 0.144 121.436 121.300 -0.013 0.000 2.338 67 W HA -0.136 4.520 4.660 -0.007 0.000 0.304 67 W C 2.322 178.822 176.519 -0.032 0.000 1.212 67 W CA 1.388 58.708 57.345 -0.043 0.000 1.264 67 W CB -0.886 28.539 29.460 -0.057 0.000 1.142 67 W HN 0.417 nan 8.180 nan 0.000 0.512 68 K N 0.668 121.203 120.400 0.224 0.000 2.097 68 K HA -0.187 4.129 4.320 -0.006 0.000 0.206 68 K C 1.448 178.088 176.600 0.067 0.000 1.049 68 K CA 1.549 57.909 56.287 0.122 0.000 0.933 68 K CB -0.209 32.348 32.500 0.095 0.000 0.717 68 K HN 0.155 nan 8.250 nan 0.000 0.442 69 E N -0.985 119.244 120.200 0.049 0.000 2.502 69 E HA 0.007 4.353 4.350 -0.006 0.000 0.194 69 E C 0.617 177.206 176.600 -0.018 0.000 1.062 69 E CA 0.383 56.785 56.400 0.003 0.000 0.867 69 E CB 0.297 29.984 29.700 -0.022 0.000 0.888 69 E HN 0.586 nan 8.360 nan 0.000 0.510 70 G N 2.263 111.072 108.800 0.015 0.000 2.143 70 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.248 70 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.248 70 G C 0.029 174.920 174.900 -0.016 0.000 0.991 70 G CA 0.190 45.293 45.100 0.005 0.000 0.689 70 G HN 0.161 nan 8.290 nan 0.000 0.522 71 K N -0.212 120.164 120.400 -0.039 0.000 2.154 71 K HA 0.469 4.786 4.320 -0.006 0.000 0.264 71 K C 0.684 177.287 176.600 0.005 0.000 1.008 71 K CA -0.728 55.504 56.287 -0.091 0.000 0.937 71 K CB 1.130 33.482 32.500 -0.247 0.000 1.002 71 K HN 0.276 nan 8.250 nan 0.000 0.469 72 R N 1.515 122.009 120.500 -0.009 0.000 2.357 72 R HA 0.222 4.558 4.340 -0.006 0.000 0.296 72 R C -1.077 175.245 176.300 0.036 0.000 1.052 72 R CA -0.408 55.721 56.100 0.048 0.000 0.988 72 R CB 0.756 31.070 30.300 0.023 0.000 1.025 72 R HN 0.304 nan 8.270 nan 0.000 0.469 73 V N 6.166 126.145 119.914 0.109 0.000 2.417 73 V HA 0.359 4.475 4.120 -0.006 0.000 0.291 73 V C -0.456 175.693 176.094 0.092 0.000 1.024 73 V CA -0.640 61.688 62.300 0.046 0.000 0.861 73 V CB 1.633 33.423 31.823 -0.055 0.000 0.985 73 V HN 0.665 nan 8.190 nan 0.000 0.436 74 V N 4.388 124.350 119.914 0.080 0.000 2.604 74 V HA 0.957 5.073 4.120 -0.006 0.000 0.305 74 V C -0.492 175.736 176.094 0.223 0.000 1.043 74 V CA -0.711 61.681 62.300 0.153 0.000 0.888 74 V CB 1.735 33.667 31.823 0.181 0.000 0.995 74 V HN 0.776 nan 8.190 nan 0.000 0.429 75 V N 1.501 121.517 119.914 0.170 0.000 2.823 75 V HA 0.853 4.969 4.120 -0.006 0.000 0.312 75 V C -2.788 173.185 176.094 -0.203 0.000 1.072 75 V CA -2.356 59.983 62.300 0.065 0.000 0.937 75 V CB 2.043 33.868 31.823 0.004 0.000 1.013 75 V HN 0.818 nan 8.190 nan 0.000 0.430 76 P HA 0.401 nan 4.420 nan 0.000 0.288 76 P C -1.334 175.673 177.300 -0.488 0.000 1.267 76 P CA -0.480 62.066 63.100 -0.924 0.000 0.815 76 P CB 1.446 32.392 31.700 -1.257 0.000 0.989 77 K N 2.493 122.642 120.400 -0.418 0.000 2.265 77 K HA 0.403 4.719 4.320 -0.006 0.000 0.267 77 K C -1.113 175.314 176.600 -0.289 0.000 0.994 77 K CA -0.518 55.607 56.287 -0.270 0.000 0.860 77 K CB 0.405 32.811 32.500 -0.156 0.000 1.099 77 K HN 0.446 nan 8.250 nan 0.000 0.448 78 C N 3.476 122.600 119.300 -0.294 0.000 2.452 78 C HA 0.299 4.755 4.460 -0.006 0.000 0.379 78 C C 0.144 175.109 174.990 -0.043 0.000 1.275 78 C CA -0.927 57.920 59.018 -0.285 0.000 2.056 78 C CB -0.007 27.354 27.740 -0.633 0.000 2.506 78 C HN 0.772 nan 8.230 nan 0.000 0.560 79 N N 2.009 120.762 118.700 0.089 0.000 2.485 79 N HA 0.174 4.910 4.740 -0.006 0.000 0.243 79 N C 0.824 176.456 175.510 0.204 0.000 0.987 79 N CA -0.172 52.946 53.050 0.114 0.000 0.940 79 N CB 0.614 39.146 38.487 0.075 0.000 1.122 79 N HN 0.586 nan 8.380 nan 0.000 0.509 80 K N 2.201 122.707 120.400 0.178 0.000 2.211 80 K HA -0.064 4.252 4.320 -0.006 0.000 0.203 80 K C 0.930 177.573 176.600 0.072 0.000 1.050 80 K CA 0.978 57.372 56.287 0.178 0.000 0.945 80 K CB 0.455 33.047 32.500 0.153 0.000 0.732 80 K HN 0.624 nan 8.250 nan 0.000 0.451 81 E N 0.216 120.448 120.200 0.055 0.000 2.047 81 E HA -0.125 4.221 4.350 -0.006 0.000 0.191 81 E C 1.922 178.527 176.600 0.007 0.000 0.987 81 E CA 1.787 58.200 56.400 0.023 0.000 0.799 81 E CB 0.019 29.733 29.700 0.023 0.000 0.752 81 E HN 0.409 nan 8.360 nan 0.000 0.449 82 T N -2.360 112.207 114.554 0.022 0.000 3.060 82 T HA 0.189 4.535 4.350 -0.006 0.000 0.249 82 T C 0.787 175.483 174.700 -0.007 0.000 1.079 82 T CA -0.166 61.941 62.100 0.012 0.000 1.013 82 T CB 0.233 69.120 68.868 0.031 0.000 0.975 82 T HN -0.029 nan 8.240 nan 0.000 0.518 83 R N 1.688 122.174 120.500 -0.023 0.000 3.641 83 R HA -0.134 4.202 4.340 -0.006 0.000 0.286 83 R C 0.026 176.351 176.300 0.041 0.000 1.153 83 R CA 1.084 57.078 56.100 -0.177 0.000 0.775 83 R CB -2.588 27.496 30.300 -0.361 0.000 1.215 83 R HN 0.846 nan 8.270 nan 0.000 0.474 84 T N -3.257 111.405 114.554 0.180 0.000 2.952 84 T HA 0.785 5.131 4.350 -0.006 0.000 0.286 84 T C 0.399 175.209 174.700 0.183 0.000 1.024 84 T CA -1.044 61.171 62.100 0.192 0.000 1.029 84 T CB 1.952 70.895 68.868 0.126 0.000 1.094 84 T HN 0.104 nan 8.240 nan 0.000 0.515 85 M N 1.888 121.541 119.600 0.089 0.000 2.393 85 M HA 0.437 4.913 4.480 -0.006 0.000 0.316 85 M C -0.344 175.887 176.300 -0.115 0.000 1.087 85 M CA -0.780 54.415 55.300 -0.175 0.000 0.937 85 M CB 2.457 34.758 32.600 -0.498 0.000 1.668 85 M HN 0.749 nan 8.290 nan 0.000 0.438 86 S N 2.985 118.557 115.700 -0.213 0.000 2.461 86 S HA 0.551 5.017 4.470 -0.006 0.000 0.322 86 S C -1.043 173.428 174.600 -0.215 0.000 1.063 86 S CA -0.599 57.549 58.200 -0.086 0.000 1.120 86 S CB 0.085 63.255 63.200 -0.051 0.000 0.968 86 S HN 0.465 nan 8.310 nan 0.000 0.467 87 F N 4.798 124.717 119.950 -0.052 0.000 2.467 87 F HA 0.439 4.962 4.527 -0.007 0.000 0.362 87 F C 1.241 177.031 175.800 -0.017 0.000 1.090 87 F CA -0.083 57.878 58.000 -0.064 0.000 1.202 87 F CB 0.783 39.738 39.000 -0.075 0.000 1.113 87 F HN 0.373 nan 8.300 nan 0.000 0.541 88 R N 2.346 122.904 120.500 0.096 0.000 2.686 88 R HA 0.292 4.628 4.340 -0.006 0.000 0.286 88 R C -0.916 175.436 176.300 0.087 0.000 0.969 88 R CA -1.152 54.993 56.100 0.074 0.000 0.898 88 R CB 2.037 32.350 30.300 0.021 0.000 1.183 88 R HN 0.594 nan 8.270 nan 0.000 0.456 89 Q N 3.561 123.410 119.800 0.082 0.000 2.332 89 Q HA 0.272 4.608 4.340 -0.006 0.000 0.263 89 Q C -0.646 175.406 176.000 0.087 0.000 0.979 89 Q CA -0.150 55.706 55.803 0.088 0.000 0.885 89 Q CB 0.633 29.412 28.738 0.069 0.000 1.218 89 Q HN 0.620 nan 8.270 nan 0.000 0.405 90 I N 0.544 121.197 120.570 0.139 0.000 2.498 90 I HA 0.398 4.564 4.170 -0.006 0.000 0.290 90 I C -0.262 175.986 176.117 0.217 0.000 1.032 90 I CA -0.604 60.792 61.300 0.161 0.000 1.073 90 I CB 2.400 40.524 38.000 0.206 0.000 1.251 90 I HN 0.441 nan 8.210 nan 0.000 0.426 91 S N 3.639 119.294 115.700 -0.075 0.000 2.497 91 S HA 0.182 4.649 4.470 -0.006 0.000 0.218 91 S C 0.100 174.014 174.600 -1.144 0.000 1.023 91 S CA 0.112 58.010 58.200 -0.503 0.000 0.913 91 S CB -0.327 62.661 63.200 -0.353 0.000 0.800 91 S HN 0.929 nan 8.310 nan 0.000 0.505 92 N N -1.168 117.141 118.700 -0.650 0.000 2.708 92 N HA 0.374 5.110 4.740 -0.006 0.000 0.257 92 N C -0.567 174.863 175.510 -0.133 0.000 1.373 92 N CA -0.812 51.849 53.050 -0.647 0.000 0.843 92 N CB -0.119 38.135 38.487 -0.388 0.000 1.503 92 N HN -0.189 nan 8.380 nan 0.000 0.504 93 F N -0.410 119.682 119.950 0.236 0.000 2.604 93 F HA 0.136 4.661 4.527 -0.004 0.000 0.298 93 F C 1.147 177.035 175.800 0.147 0.000 1.131 93 F CA 0.258 58.422 58.000 0.273 0.000 1.457 93 F CB -0.139 39.049 39.000 0.313 0.000 1.095 93 F HN 0.533 nan 8.300 nan 0.000 0.574 94 D N -0.315 120.213 120.400 0.212 0.000 2.371 94 D HA -0.080 4.556 4.640 -0.006 0.000 0.221 94 D C 1.642 177.996 176.300 0.091 0.000 0.986 94 D CA 0.687 54.763 54.000 0.127 0.000 0.899 94 D CB -0.192 40.652 40.800 0.073 0.000 0.902 94 D HN 0.366 nan 8.370 nan 0.000 0.530 95 Q N -0.448 119.407 119.800 0.092 0.000 2.403 95 Q HA 0.177 4.513 4.340 -0.006 0.000 0.203 95 Q C 0.121 176.175 176.000 0.090 0.000 0.932 95 Q CA 0.109 55.953 55.803 0.068 0.000 0.945 95 Q CB 0.643 29.409 28.738 0.046 0.000 1.045 95 Q HN 0.237 nan 8.270 nan 0.000 0.511 96 L N 1.286 122.589 121.223 0.133 0.000 2.344 96 L HA 0.395 4.731 4.340 -0.006 0.000 0.272 96 L C 0.104 177.026 176.870 0.087 0.000 1.035 96 L CA -0.670 54.243 54.840 0.122 0.000 0.807 96 L CB 1.382 43.557 42.059 0.193 0.000 1.237 96 L HN 0.128 nan 8.230 nan 0.000 0.442 97 E N 0.007 120.240 120.200 0.055 0.000 2.392 97 E HA 0.500 4.846 4.350 -0.006 0.000 0.269 97 E C -1.430 175.182 176.600 0.021 0.000 0.924 97 E CA -0.917 55.507 56.400 0.039 0.000 0.784 97 E CB 1.756 31.473 29.700 0.029 0.000 1.292 97 E HN 0.351 nan 8.360 nan 0.000 0.447 98 T N 1.156 115.720 114.554 0.017 0.000 2.728 98 T HA 0.207 4.553 4.350 -0.006 0.000 0.296 98 T C 0.837 175.541 174.700 0.007 0.000 0.940 98 T CA -0.602 61.496 62.100 -0.003 0.000 1.013 98 T CB 0.889 69.758 68.868 0.002 0.000 0.912 98 T HN 0.480 nan 8.240 nan 0.000 0.484 99 V N 0.973 120.875 119.914 -0.020 0.000 3.596 99 V HA 0.409 4.525 4.120 -0.006 0.000 0.289 99 V C -0.254 175.926 176.094 0.144 0.000 1.336 99 V CA -0.356 61.964 62.300 0.034 0.000 1.137 99 V CB -1.624 30.203 31.823 0.008 0.000 0.966 99 V HN 0.929 nan 8.190 nan 0.000 0.428 100 Y N -3.720 116.576 120.300 -0.006 0.000 2.252 100 Y HA 0.363 4.909 4.550 -0.007 0.000 0.326 100 Y C -0.249 175.647 175.900 -0.007 0.000 1.429 100 Y CA -1.076 57.021 58.100 -0.005 0.000 1.537 100 Y CB -0.739 37.718 38.460 -0.004 0.000 1.254 100 Y HN 0.125 nan 8.280 nan 0.000 0.447 101 M N 2.097 121.805 119.600 0.180 0.000 7.307 101 M HA -0.486 3.990 4.480 -0.006 0.000 0.276 101 M C -0.189 176.113 176.300 0.002 0.000 0.480 101 M CA 3.334 58.695 55.300 0.101 0.000 1.309 101 M CB -1.210 31.493 32.600 0.172 0.000 0.434 101 M HN 0.973 nan 8.290 nan 0.000 0.371 102 N N -0.531 118.130 118.700 -0.065 0.000 2.159 102 N HA 0.375 5.111 4.740 -0.006 0.000 0.217 102 N C -0.954 174.470 175.510 -0.143 0.000 1.223 102 N CA -0.222 52.776 53.050 -0.086 0.000 0.896 102 N CB 0.769 39.218 38.487 -0.064 0.000 1.064 102 N HN 0.200 nan 8.380 nan 0.000 0.518 103 L N 2.100 123.163 121.223 -0.267 0.000 2.255 103 L HA 0.371 4.707 4.340 -0.006 0.000 0.289 103 L C -0.441 176.314 176.870 -0.192 0.000 1.046 103 L CA -0.300 54.349 54.840 -0.319 0.000 0.816 103 L CB 0.319 41.986 42.059 -0.652 0.000 1.197 103 L HN -0.027 nan 8.230 nan 0.000 0.427 104 R N 4.803 125.240 120.500 -0.105 0.000 2.346 104 R HA 0.576 4.912 4.340 -0.006 0.000 0.311 104 R C -0.848 175.421 176.300 -0.051 0.000 0.983 104 R CA -0.638 55.441 56.100 -0.035 0.000 0.880 104 R CB 1.672 32.005 30.300 0.054 0.000 1.100 104 R HN 0.602 nan 8.270 nan 0.000 0.453 105 E N 2.627 122.805 120.200 -0.037 0.000 2.393 105 E HA 0.340 4.687 4.350 -0.006 0.000 0.273 105 E C -2.598 173.994 176.600 -0.015 0.000 0.918 105 E CA -2.301 54.066 56.400 -0.055 0.000 0.773 105 E CB 2.839 32.486 29.700 -0.089 0.000 1.275 105 E HN 0.293 nan 8.360 nan 0.000 0.451 106 P HA 0.100 nan 4.420 nan 0.000 0.271 106 P C -0.364 176.937 177.300 0.001 0.000 1.216 106 P CA 0.205 63.308 63.100 0.006 0.000 0.776 106 P CB 0.481 32.176 31.700 -0.007 0.000 0.881 107 I N 5.726 126.306 120.570 0.016 0.000 2.421 107 I HA 0.062 4.228 4.170 -0.006 0.000 0.291 107 I C -1.176 174.946 176.117 0.008 0.000 1.089 107 I CA -1.922 59.385 61.300 0.013 0.000 1.354 107 I CB 0.592 38.604 38.000 0.020 0.000 1.413 107 I HN 0.220 nan 8.210 nan 0.000 0.513 108 P HA -0.281 nan 4.420 nan 0.000 0.216 108 P C 1.431 178.735 177.300 0.006 0.000 1.154 108 P CA 1.506 64.607 63.100 0.002 0.000 0.865 108 P CB 0.232 31.932 31.700 0.001 0.000 0.789 109 A N -1.423 121.401 122.820 0.007 0.000 2.070 109 A HA -0.084 4.232 4.320 -0.006 0.000 0.220 109 A C 1.884 179.472 177.584 0.006 0.000 1.159 109 A CA 1.237 53.278 52.037 0.007 0.000 0.656 109 A CB -1.194 17.810 19.000 0.007 0.000 0.800 109 A HN 0.190 nan 8.150 nan 0.000 0.453 110 L N -0.250 120.978 121.223 0.008 0.000 2.808 110 L HA 0.178 4.514 4.340 -0.006 0.000 0.246 110 L C 0.356 177.230 176.870 0.007 0.000 1.153 110 L CA 0.346 55.189 54.840 0.006 0.000 0.956 110 L CB 0.225 42.289 42.059 0.008 0.000 1.270 110 L HN 0.436 nan 8.230 nan 0.000 0.528 111 T N -3.903 110.657 114.554 0.011 0.000 2.896 111 T HA 0.523 4.869 4.350 -0.006 0.000 0.297 111 T C -0.683 174.028 174.700 0.018 0.000 1.108 111 T CA -0.753 61.357 62.100 0.016 0.000 1.004 111 T CB 2.616 71.498 68.868 0.022 0.000 1.159 111 T HN -0.053 nan 8.240 nan 0.000 0.499 112 E N 0.749 120.964 120.200 0.025 0.000 2.158 112 E HA 0.303 4.649 4.350 -0.006 0.000 0.271 112 E C -0.561 176.065 176.600 0.042 0.000 0.911 112 E CA -0.680 55.737 56.400 0.028 0.000 0.767 112 E CB 1.960 31.674 29.700 0.024 0.000 1.120 112 E HN 0.707 nan 8.360 nan 0.000 0.405 113 E N 2.065 122.291 120.200 0.044 0.000 2.414 113 E HA 0.075 4.421 4.350 -0.006 0.000 0.263 113 E C -1.055 175.592 176.600 0.078 0.000 1.000 113 E CA -0.090 56.349 56.400 0.066 0.000 0.914 113 E CB 0.728 30.463 29.700 0.060 0.000 0.948 113 E HN 0.120 nan 8.360 nan 0.000 0.444 114 V N 5.609 125.590 119.914 0.112 0.000 2.448 114 V HA 0.127 4.243 4.120 -0.006 0.000 0.295 114 V C 0.337 176.511 176.094 0.133 0.000 1.025 114 V CA -1.019 61.345 62.300 0.106 0.000 0.859 114 V CB 1.520 33.403 31.823 0.099 0.000 0.988 114 V HN 0.711 nan 8.190 nan 0.000 0.431 115 N N 2.914 121.676 118.700 0.104 0.000 2.454 115 N HA 0.064 4.801 4.740 -0.006 0.000 0.254 115 N C 1.274 176.866 175.510 0.136 0.000 1.228 115 N CA 0.652 53.768 53.050 0.110 0.000 0.900 115 N CB 1.885 40.413 38.487 0.069 0.000 1.089 115 N HN 0.823 nan 8.380 nan 0.000 0.449 116 A N 3.188 126.113 122.820 0.174 0.000 1.986 116 A HA -0.246 4.071 4.320 -0.006 0.000 0.220 116 A C 1.391 179.088 177.584 0.189 0.000 1.171 116 A CA 2.136 54.318 52.037 0.240 0.000 0.640 116 A CB -0.487 18.640 19.000 0.211 0.000 0.811 116 A HN 0.874 nan 8.150 nan 0.000 0.451 117 D N -0.664 119.788 120.400 0.086 0.000 2.378 117 D HA -0.067 4.569 4.640 -0.006 0.000 0.227 117 D C 1.149 177.469 176.300 0.034 0.000 1.012 117 D CA 1.000 55.016 54.000 0.027 0.000 0.905 117 D CB -0.351 40.450 40.800 0.001 0.000 0.895 117 D HN 0.624 nan 8.370 nan 0.000 0.532 118 E N -0.448 119.790 120.200 0.063 0.000 2.498 118 E HA 0.230 4.576 4.350 -0.006 0.000 0.203 118 E C 0.111 176.746 176.600 0.058 0.000 1.013 118 E CA -0.184 56.245 56.400 0.048 0.000 0.927 118 E CB 0.811 30.537 29.700 0.044 0.000 1.012 118 E HN 0.374 nan 8.360 nan 0.000 0.482 119 I N 1.804 122.440 120.570 0.110 0.000 2.312 119 I HA 0.075 4.241 4.170 -0.006 0.000 0.290 119 I C 0.620 176.835 176.117 0.165 0.000 1.008 119 I CA -0.400 60.967 61.300 0.111 0.000 1.226 119 I CB 1.357 39.402 38.000 0.075 0.000 1.371 119 I HN -0.125 nan 8.210 nan 0.000 0.468 120 D N 4.833 125.279 120.400 0.076 0.000 2.162 120 D HA 0.039 4.675 4.640 -0.006 0.000 0.203 120 D C 0.180 176.549 176.300 0.115 0.000 0.967 120 D CA 1.320 55.355 54.000 0.057 0.000 0.840 120 D CB 0.522 41.316 40.800 -0.009 0.000 0.972 120 D HN 0.196 nan 8.370 nan 0.000 0.482 121 L N 0.784 122.070 121.223 0.105 0.000 2.464 121 L HA 0.283 4.619 4.340 -0.006 0.000 0.266 121 L C -1.568 175.328 176.870 0.044 0.000 0.965 121 L CA -0.480 54.428 54.840 0.115 0.000 0.833 121 L CB 2.332 44.425 42.059 0.057 0.000 1.296 121 L HN -0.308 nan 8.230 nan 0.000 0.405 122 Q N 5.476 125.294 119.800 0.029 0.000 2.333 122 Q HA 0.492 4.828 4.340 -0.006 0.000 0.265 122 Q C -0.950 175.039 176.000 -0.019 0.000 0.989 122 Q CA -0.329 55.399 55.803 -0.126 0.000 0.842 122 Q CB 2.328 30.850 28.738 -0.361 0.000 1.262 122 Q HN 0.657 nan 8.270 nan 0.000 0.451 123 I N 3.017 123.579 120.570 -0.013 0.000 2.301 123 I HA 0.168 4.334 4.170 -0.006 0.000 0.292 123 I C -0.136 175.941 176.117 -0.067 0.000 1.046 123 I CA -0.546 60.747 61.300 -0.012 0.000 1.282 123 I CB 0.947 38.961 38.000 0.023 0.000 1.409 123 I HN 0.111 nan 8.210 nan 0.000 0.484 124 V N 9.427 129.270 119.914 -0.119 0.000 2.370 124 V HA 0.325 4.442 4.120 -0.006 0.000 0.279 124 V C -1.716 174.227 176.094 -0.253 0.000 1.029 124 V CA -1.464 60.650 62.300 -0.310 0.000 0.870 124 V CB 1.297 32.999 31.823 -0.203 0.000 0.984 124 V HN 0.595 nan 8.190 nan 0.000 0.451 125 P HA 0.584 nan 4.420 nan 0.000 0.277 125 P C -0.096 177.202 177.300 -0.004 0.000 1.271 125 P CA 0.017 63.068 63.100 -0.082 0.000 0.795 125 P CB 1.650 33.339 31.700 -0.017 0.000 1.101 126 G N -1.721 107.133 108.800 0.091 0.000 2.338 126 G HA2 0.305 4.261 3.960 -0.006 0.000 0.295 126 G HA3 0.305 4.261 3.960 -0.006 0.000 0.295 126 G C -0.168 174.568 174.900 -0.274 0.000 1.461 126 G CA -0.502 44.507 45.100 -0.151 0.000 0.817 126 G HN 0.247 nan 8.290 nan 0.000 0.556 127 V N 0.097 119.683 119.914 -0.548 0.000 2.599 127 V HA 0.634 4.750 4.120 -0.006 0.000 0.237 127 V C 1.406 177.277 176.094 -0.372 0.000 1.081 127 V CA 1.816 63.856 62.300 -0.432 0.000 1.107 127 V CB 0.018 31.544 31.823 -0.495 0.000 0.808 127 V HN 1.557 nan 8.190 nan 0.000 0.486 128 A N -1.357 121.133 122.820 -0.551 0.000 2.454 128 A HA 0.841 5.157 4.320 -0.006 0.000 0.302 128 A C -1.789 175.431 177.584 -0.607 0.000 1.079 128 A CA -0.368 51.438 52.037 -0.386 0.000 0.731 128 A CB 1.422 20.312 19.000 -0.183 0.000 1.299 128 A HN 0.265 nan 8.150 nan 0.000 0.413 129 Y N -0.660 119.596 120.300 -0.074 0.000 2.615 129 Y HA 0.657 5.203 4.550 -0.007 0.000 0.341 129 Y C 0.761 176.629 175.900 -0.053 0.000 1.089 129 Y CA -0.264 57.796 58.100 -0.067 0.000 1.049 129 Y CB 2.360 40.773 38.460 -0.077 0.000 1.296 129 Y HN 0.850 nan 8.280 nan 0.000 0.470 130 T N -3.478 111.146 114.554 0.117 0.000 2.938 130 T HA 0.271 4.617 4.350 -0.006 0.000 0.285 130 T C 0.771 175.502 174.700 0.051 0.000 1.028 130 T CA -0.456 61.679 62.100 0.059 0.000 1.005 130 T CB 1.501 70.378 68.868 0.016 0.000 1.157 130 T HN 0.835 nan 8.240 nan 0.000 0.550 131 E N 0.487 120.703 120.200 0.028 0.000 2.209 131 E HA -0.200 4.146 4.350 -0.006 0.000 0.196 131 E C 1.761 178.366 176.600 0.009 0.000 0.993 131 E CA 0.880 57.286 56.400 0.011 0.000 0.819 131 E CB -0.288 29.418 29.700 0.011 0.000 0.745 131 E HN 0.601 nan 8.360 nan 0.000 0.477 132 R N 0.078 120.587 120.500 0.014 0.000 2.313 132 R HA 0.109 4.445 4.340 -0.006 0.000 0.199 132 R C 1.068 177.379 176.300 0.019 0.000 0.958 132 R CA 0.466 56.572 56.100 0.011 0.000 1.047 132 R CB 0.190 30.493 30.300 0.005 0.000 0.955 132 R HN 0.444 nan 8.270 nan 0.000 0.481 133 G N 1.182 110.002 108.800 0.033 0.000 2.159 133 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.256 133 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.256 133 G C -0.197 174.756 174.900 0.088 0.000 0.977 133 G CA 0.016 45.149 45.100 0.055 0.000 0.652 133 G HN 0.413 nan 8.290 nan 0.000 0.531 134 E N -0.213 120.023 120.200 0.060 0.000 2.390 134 E HA 0.575 4.921 4.350 -0.006 0.000 0.261 134 E C 0.528 177.150 176.600 0.037 0.000 1.076 134 E CA -0.223 56.192 56.400 0.025 0.000 0.905 134 E CB 0.743 30.422 29.700 -0.035 0.000 0.984 134 E HN 0.409 nan 8.360 nan 0.000 0.427 135 R N 2.327 122.806 120.500 -0.034 0.000 2.522 135 R HA 0.363 4.699 4.340 -0.006 0.000 0.283 135 R C -1.640 174.551 176.300 -0.181 0.000 1.074 135 R CA -0.455 55.552 56.100 -0.155 0.000 0.925 135 R CB 0.860 31.137 30.300 -0.037 0.000 1.205 135 R HN 0.514 nan 8.270 nan 0.000 0.436 136 I N 3.942 124.331 120.570 -0.302 0.000 2.354 136 I HA 0.419 4.585 4.170 -0.006 0.000 0.292 136 I C 0.823 176.754 176.117 -0.310 0.000 0.989 136 I CA -0.499 60.667 61.300 -0.224 0.000 1.188 136 I CB 1.984 39.867 38.000 -0.195 0.000 1.342 136 I HN 0.839 nan 8.210 nan 0.000 0.457 137 G N 3.711 112.401 108.800 -0.184 0.000 2.849 137 G HA2 0.174 4.130 3.960 -0.006 0.000 0.174 137 G HA3 0.174 4.130 3.960 -0.006 0.000 0.174 137 G C -0.105 174.609 174.900 -0.308 0.000 1.370 137 G CA 0.046 45.013 45.100 -0.223 0.000 1.040 137 G HN 0.523 nan 8.290 nan 0.000 0.582 138 Y N 0.020 120.368 120.300 0.080 0.000 2.466 138 Y HA 0.336 4.882 4.550 -0.007 0.000 0.272 138 Y C 2.027 177.986 175.900 0.099 0.000 1.169 138 Y CA 0.677 58.830 58.100 0.089 0.000 1.285 138 Y CB 0.940 39.464 38.460 0.107 0.000 1.078 138 Y HN 0.738 nan 8.280 nan 0.000 0.523 139 G N -1.082 107.835 108.800 0.195 0.000 2.255 139 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.196 139 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.196 139 G C 1.402 176.375 174.900 0.121 0.000 0.998 139 G CA 0.025 45.210 45.100 0.142 0.000 0.656 139 G HN 0.496 nan 8.290 nan 0.000 0.490 140 G N 0.343 109.249 108.800 0.177 0.000 2.464 140 G HA2 0.443 4.399 3.960 -0.006 0.000 0.217 140 G HA3 0.443 4.399 3.960 -0.006 0.000 0.217 140 G C 1.766 176.600 174.900 -0.111 0.000 1.138 140 G CA 1.871 47.004 45.100 0.056 0.000 0.793 140 G HN 2.011 nan 8.290 nan 0.000 0.539 141 G N -0.875 107.953 108.800 0.048 0.000 2.160 141 G HA2 -0.354 3.602 3.960 -0.006 0.000 0.251 141 G HA3 -0.354 3.602 3.960 -0.006 0.000 0.251 141 G C 0.835 175.758 174.900 0.038 0.000 1.008 141 G CA 0.729 45.848 45.100 0.032 0.000 0.724 141 G HN 0.423 nan 8.290 nan 0.000 0.514 142 Y N -1.010 119.366 120.300 0.127 0.000 2.145 142 Y HA -0.062 4.484 4.550 -0.006 0.000 0.286 142 Y C 2.720 178.652 175.900 0.053 0.000 1.145 142 Y CA 2.327 60.462 58.100 0.060 0.000 1.148 142 Y CB -0.462 37.996 38.460 -0.004 0.000 0.981 142 Y HN 0.398 nan 8.280 nan 0.000 0.507 143 Y N -0.154 120.344 120.300 0.330 0.000 2.314 143 Y HA -0.196 4.350 4.550 -0.006 0.000 0.293 143 Y C 2.140 178.205 175.900 0.275 0.000 1.129 143 Y CA 1.188 59.471 58.100 0.304 0.000 1.201 143 Y CB -0.453 38.150 38.460 0.239 0.000 0.999 143 Y HN 0.107 nan 8.280 nan 0.000 0.541 144 D N -0.156 120.448 120.400 0.340 0.000 2.123 144 D HA -0.163 4.473 4.640 -0.006 0.000 0.196 144 D C 2.125 178.546 176.300 0.202 0.000 0.992 144 D CA 1.325 55.483 54.000 0.263 0.000 0.833 144 D CB -0.155 40.809 40.800 0.272 0.000 0.954 144 D HN 0.343 nan 8.370 nan 0.000 0.455 145 R N -0.844 119.760 120.500 0.173 0.000 2.062 145 R HA -0.090 4.246 4.340 -0.006 0.000 0.226 145 R C 2.333 178.743 176.300 0.184 0.000 1.125 145 R CA 0.624 56.805 56.100 0.135 0.000 0.966 145 R CB -0.437 29.921 30.300 0.098 0.000 0.861 145 R HN 0.243 nan 8.270 nan 0.000 0.433 146 Y N 1.636 122.004 120.300 0.113 0.000 2.181 146 Y HA -0.128 4.418 4.550 -0.006 0.000 0.288 146 Y C 1.817 177.816 175.900 0.166 0.000 1.146 146 Y CA 1.398 59.578 58.100 0.133 0.000 1.164 146 Y CB -0.148 38.330 38.460 0.030 0.000 0.982 146 Y HN -0.055 nan 8.280 nan 0.000 0.515 147 L N -0.909 120.450 121.223 0.227 0.000 2.456 147 L HA -0.162 4.174 4.340 -0.006 0.000 0.224 147 L C 2.164 179.048 176.870 0.023 0.000 1.148 147 L CA 0.294 55.241 54.840 0.179 0.000 0.825 147 L CB -0.522 41.709 42.059 0.286 0.000 0.937 147 L HN 0.140 nan 8.230 nan 0.000 0.450 148 V N -0.529 119.335 119.914 -0.085 0.000 2.332 148 V HA -0.313 3.803 4.120 -0.006 0.000 0.248 148 V C 2.150 177.993 176.094 -0.417 0.000 1.055 148 V CA 1.765 63.889 62.300 -0.293 0.000 1.038 148 V CB -0.662 30.877 31.823 -0.474 0.000 0.651 148 V HN 0.545 nan 8.190 nan 0.000 0.450 149 H N -3.031 115.993 119.070 -0.076 0.000 2.622 149 H HA 0.171 4.723 4.556 -0.007 0.000 0.269 149 H C 0.312 175.565 175.328 -0.125 0.000 0.977 149 H CA -0.371 55.617 56.048 -0.100 0.000 1.179 149 H CB 0.222 29.923 29.762 -0.101 0.000 1.458 149 H HN 0.491 nan 8.280 nan 0.000 0.531 150 Y N 2.899 123.056 120.300 -0.238 0.000 2.336 150 Y HA 0.162 4.708 4.550 -0.006 0.000 0.335 150 Y C 0.657 176.506 175.900 -0.086 0.000 1.046 150 Y CA -0.673 57.295 58.100 -0.220 0.000 1.198 150 Y CB 0.701 38.981 38.460 -0.300 0.000 1.182 150 Y HN -0.267 nan 8.280 nan 0.000 0.502 151 K N 4.405 124.407 120.400 -0.663 0.000 2.374 151 K HA 0.269 4.585 4.320 -0.006 0.000 0.202 151 K C 0.751 176.980 176.600 -0.619 0.000 1.040 151 K CA 0.378 56.369 56.287 -0.492 0.000 1.085 151 K CB 0.572 32.917 32.500 -0.258 0.000 0.873 151 K HN 0.865 nan 8.250 nan 0.000 0.539 152 G N 1.120 109.172 108.800 -1.247 0.000 2.494 152 G HA2 0.153 4.109 3.960 -0.006 0.000 0.270 152 G HA3 0.153 4.109 3.960 -0.006 0.000 0.270 152 G C -0.466 174.290 174.900 -0.240 0.000 1.423 152 G CA -0.480 44.219 45.100 -0.669 0.000 1.055 152 G HN 0.015 nan 8.290 nan 0.000 0.536 153 K N -0.080 120.347 120.400 0.045 0.000 2.218 153 K HA 0.459 4.775 4.320 -0.006 0.000 0.276 153 K C -0.089 176.663 176.600 0.252 0.000 1.022 153 K CA -0.080 56.278 56.287 0.119 0.000 0.946 153 K CB 1.211 33.755 32.500 0.075 0.000 1.000 153 K HN 0.604 nan 8.250 nan 0.000 0.468 154 T N -0.011 114.652 114.554 0.182 0.000 2.893 154 T HA 0.700 5.046 4.350 -0.006 0.000 0.291 154 T C -0.801 173.942 174.700 0.072 0.000 1.028 154 T CA -1.098 61.097 62.100 0.159 0.000 0.995 154 T CB 0.887 69.864 68.868 0.181 0.000 1.051 154 T HN 0.430 nan 8.240 nan 0.000 0.470 155 L N -1.129 120.114 121.223 0.033 0.000 2.540 155 L HA 0.951 5.288 4.340 -0.006 0.000 0.256 155 L C -0.931 175.893 176.870 -0.076 0.000 1.001 155 L CA -0.886 53.938 54.840 -0.027 0.000 0.843 155 L CB 1.807 43.851 42.059 -0.026 0.000 1.436 155 L HN 0.666 nan 8.230 nan 0.000 0.410 156 S N 1.485 117.083 115.700 -0.170 0.000 2.536 156 S HA 0.842 5.308 4.470 -0.006 0.000 0.298 156 S C -0.725 173.678 174.600 -0.328 0.000 1.083 156 S CA -0.635 57.410 58.200 -0.258 0.000 0.995 156 S CB 1.532 64.485 63.200 -0.411 0.000 1.058 156 S HN 0.625 nan 8.310 nan 0.000 0.488 157 L N 2.237 123.289 121.223 -0.286 0.000 2.295 157 L HA 0.865 5.201 4.340 -0.006 0.000 0.285 157 L C -0.052 176.597 176.870 -0.368 0.000 1.035 157 L CA -0.530 54.124 54.840 -0.311 0.000 0.806 157 L CB 1.288 43.191 42.059 -0.260 0.000 1.214 157 L HN 0.747 nan 8.230 nan 0.000 0.426 158 A N 2.409 124.979 122.820 -0.416 0.000 2.547 158 A HA 0.679 4.995 4.320 -0.006 0.000 0.297 158 A C -1.471 175.855 177.584 -0.431 0.000 1.056 158 A CA -0.554 51.236 52.037 -0.412 0.000 0.688 158 A CB 0.901 19.692 19.000 -0.349 0.000 1.282 158 A HN 0.475 nan 8.150 nan 0.000 0.400 159 Y N 1.298 121.390 120.300 -0.347 0.000 2.397 159 Y HA 0.226 4.773 4.550 -0.005 0.000 0.335 159 Y C 2.152 177.789 175.900 -0.438 0.000 1.213 159 Y CA 0.756 58.607 58.100 -0.414 0.000 1.391 159 Y CB 0.743 38.769 38.460 -0.724 0.000 1.293 159 Y HN 0.884 nan 8.280 nan 0.000 0.557 160 S N 1.892 117.554 115.700 -0.063 0.000 2.400 160 S HA -0.275 4.191 4.470 -0.006 0.000 0.232 160 S C 1.636 176.216 174.600 -0.032 0.000 1.025 160 S CA 1.477 59.651 58.200 -0.042 0.000 0.993 160 S CB -1.098 62.117 63.200 0.025 0.000 0.808 160 S HN 0.723 nan 8.310 nan 0.000 0.478 161 F N 1.530 121.476 119.950 -0.006 0.000 2.546 161 F HA 0.266 4.790 4.527 -0.005 0.000 0.298 161 F C 2.036 177.793 175.800 -0.072 0.000 1.120 161 F CA 0.364 58.299 58.000 -0.109 0.000 1.456 161 F CB -0.853 37.910 39.000 -0.394 0.000 1.088 161 F HN 0.183 nan 8.300 nan 0.000 0.572 162 Q N 0.141 119.684 119.800 -0.429 0.000 2.432 162 Q HA 0.091 4.428 4.340 -0.006 0.000 0.205 162 Q C 0.381 176.392 176.000 0.018 0.000 0.945 162 Q CA 0.113 55.818 55.803 -0.164 0.000 0.924 162 Q CB 0.032 28.671 28.738 -0.165 0.000 1.016 162 Q HN 0.335 nan 8.270 nan 0.000 0.503 163 M N 1.648 121.255 119.600 0.012 0.000 2.188 163 M HA 0.160 4.636 4.480 -0.006 0.000 0.354 163 M C -0.001 176.334 176.300 0.058 0.000 1.342 163 M CA -0.117 55.215 55.300 0.052 0.000 1.117 163 M CB 0.227 32.840 32.600 0.022 0.000 1.670 163 M HN -0.128 nan 8.290 nan 0.000 0.466 164 V N 0.999 120.948 119.914 0.058 0.000 3.074 164 V HA 0.543 4.659 4.120 -0.006 0.000 0.314 164 V C 0.817 176.946 176.094 0.058 0.000 1.117 164 V CA -0.737 61.597 62.300 0.057 0.000 1.014 164 V CB 2.257 34.110 31.823 0.051 0.000 1.057 164 V HN 0.757 nan 8.190 nan 0.000 0.438 165 E N 0.453 120.696 120.200 0.072 0.000 2.107 165 E HA -0.004 4.342 4.350 -0.006 0.000 0.191 165 E C 0.300 176.976 176.600 0.128 0.000 0.982 165 E CA 1.401 57.851 56.400 0.083 0.000 0.809 165 E CB 0.037 29.783 29.700 0.076 0.000 0.756 165 E HN 0.852 nan 8.360 nan 0.000 0.459 166 H N -1.058 118.016 119.070 0.007 0.000 2.954 166 H HA 0.399 4.951 4.556 -0.007 0.000 0.361 166 H C -1.326 173.997 175.328 -0.007 0.000 1.122 166 H CA -0.468 55.581 56.048 0.000 0.000 1.217 166 H CB 0.840 30.600 29.762 -0.004 0.000 1.776 166 H HN -0.133 nan 8.280 nan 0.000 0.533 167 I N 6.021 126.277 120.570 -0.524 0.000 2.545 167 I HA 0.241 4.407 4.170 -0.006 0.000 0.292 167 I C -2.302 173.444 176.117 -0.617 0.000 1.040 167 I CA -2.212 58.853 61.300 -0.392 0.000 1.068 167 I CB 2.825 40.700 38.000 -0.208 0.000 1.251 167 I HN 0.402 nan 8.210 nan 0.000 0.424 168 P HA 0.088 nan 4.420 nan 0.000 0.247 168 P C -0.289 176.930 177.300 -0.134 0.000 1.756 168 P CA -0.176 62.837 63.100 -0.145 0.000 1.117 168 P CB -0.016 31.701 31.700 0.029 0.000 1.869 169 V N 0.943 120.754 119.914 -0.171 0.000 2.614 169 V HA 0.333 4.449 4.120 -0.006 0.000 0.291 169 V C 0.268 176.235 176.094 -0.211 0.000 1.049 169 V CA -0.374 61.821 62.300 -0.175 0.000 1.038 169 V CB 0.708 32.438 31.823 -0.155 0.000 0.980 169 V HN 0.280 nan 8.190 nan 0.000 0.481 170 E N 4.978 124.948 120.200 -0.382 0.000 2.254 170 E HA 0.364 4.710 4.350 -0.006 0.000 0.261 170 E C -1.872 174.352 176.600 -0.626 0.000 1.051 170 E CA -1.948 54.103 56.400 -0.582 0.000 0.902 170 E CB 1.093 30.177 29.700 -1.026 0.000 1.168 170 E HN 0.489 nan 8.360 nan 0.000 0.423 171 P HA -0.169 nan 4.420 nan 0.000 0.218 171 P C 0.943 178.141 177.300 -0.169 0.000 1.148 171 P CA 1.300 64.269 63.100 -0.218 0.000 0.822 171 P CB -0.098 31.561 31.700 -0.067 0.000 0.784 172 F N -1.665 118.301 119.950 0.026 0.000 2.748 172 F HA 0.213 4.736 4.527 -0.007 0.000 0.299 172 F C 0.178 175.998 175.800 0.034 0.000 1.154 172 F CA -0.733 57.283 58.000 0.026 0.000 1.446 172 F CB -1.509 37.509 39.000 0.030 0.000 1.112 172 F HN -0.261 nan 8.300 nan 0.000 0.584 173 D N 3.050 123.372 120.400 -0.131 0.000 2.371 173 D HA 0.093 4.729 4.640 -0.006 0.000 0.256 173 D C 0.126 176.455 176.300 0.049 0.000 1.193 173 D CA 0.279 54.291 54.000 0.020 0.000 0.881 173 D CB 0.824 41.554 40.800 -0.116 0.000 1.143 173 D HN 0.104 nan 8.370 nan 0.000 0.473 174 K N 2.394 122.863 120.400 0.114 0.000 2.130 174 K HA 0.330 4.647 4.320 -0.006 0.000 0.268 174 K C 0.123 176.781 176.600 0.097 0.000 0.983 174 K CA -0.762 55.589 56.287 0.106 0.000 0.893 174 K CB 1.076 33.666 32.500 0.151 0.000 1.066 174 K HN 0.257 nan 8.250 nan 0.000 0.450 175 N N 0.434 119.180 118.700 0.077 0.000 2.495 175 N HA 0.295 5.031 4.740 -0.006 0.000 0.280 175 N C -0.349 175.220 175.510 0.098 0.000 1.168 175 N CA -0.592 52.503 53.050 0.076 0.000 0.978 175 N CB 1.118 39.633 38.487 0.047 0.000 1.191 175 N HN 0.307 nan 8.380 nan 0.000 0.497 176 V N -1.782 118.191 119.914 0.098 0.000 2.834 176 V HA 0.447 4.563 4.120 -0.006 0.000 0.313 176 V C 0.868 176.990 176.094 0.046 0.000 1.060 176 V CA -0.515 61.835 62.300 0.084 0.000 0.989 176 V CB 1.610 33.477 31.823 0.074 0.000 1.041 176 V HN 0.627 nan 8.190 nan 0.000 0.459 177 E N 0.844 121.068 120.200 0.040 0.000 2.230 177 E HA 0.121 4.467 4.350 -0.006 0.000 0.192 177 E C 0.452 177.049 176.600 -0.005 0.000 0.987 177 E CA 0.639 57.052 56.400 0.021 0.000 0.841 177 E CB 0.351 30.069 29.700 0.030 0.000 0.783 177 E HN 0.697 nan 8.360 nan 0.000 0.481 178 K N 0.589 120.973 120.400 -0.026 0.000 2.542 178 K HA 0.400 4.717 4.320 -0.006 0.000 0.259 178 K C -1.877 174.649 176.600 -0.123 0.000 0.932 178 K CA -0.481 55.771 56.287 -0.059 0.000 0.820 178 K CB 1.436 33.910 32.500 -0.043 0.000 1.345 178 K HN -0.136 nan 8.250 nan 0.000 0.432 179 I N 4.722 125.196 120.570 -0.161 0.000 2.466 179 I HA 0.398 4.564 4.170 -0.006 0.000 0.289 179 I C -0.580 175.408 176.117 -0.215 0.000 1.026 179 I CA -0.729 60.406 61.300 -0.275 0.000 1.078 179 I CB 1.858 39.635 38.000 -0.370 0.000 1.249 179 I HN 0.442 nan 8.210 nan 0.000 0.429 180 I N 5.583 126.012 120.570 -0.235 0.000 2.339 180 I HA 0.403 4.570 4.170 -0.006 0.000 0.290 180 I C 0.455 176.440 176.117 -0.220 0.000 0.994 180 I CA -0.231 60.952 61.300 -0.195 0.000 1.191 180 I CB 1.652 39.538 38.000 -0.189 0.000 1.343 180 I HN 0.647 nan 8.210 nan 0.000 0.458 181 T N 1.034 115.486 114.554 -0.170 0.000 2.841 181 T HA 0.276 4.623 4.350 -0.006 0.000 0.276 181 T C 0.876 175.514 174.700 -0.103 0.000 1.003 181 T CA -0.629 61.380 62.100 -0.152 0.000 0.995 181 T CB 1.536 70.334 68.868 -0.116 0.000 1.260 181 T HN 0.634 nan 8.240 nan 0.000 0.581 182 E N 0.206 120.371 120.200 -0.059 0.000 2.427 182 E HA -0.010 4.336 4.350 -0.006 0.000 0.196 182 E C 1.140 177.725 176.600 -0.025 0.000 1.028 182 E CA 0.670 57.050 56.400 -0.033 0.000 0.864 182 E CB -0.116 29.590 29.700 0.011 0.000 0.813 182 E HN 0.723 nan 8.360 nan 0.000 0.514 183 K N 0.287 120.672 120.400 -0.026 0.000 2.353 183 K HA 0.256 4.572 4.320 -0.006 0.000 0.195 183 K C 0.672 177.257 176.600 -0.024 0.000 1.031 183 K CA 0.436 56.713 56.287 -0.017 0.000 1.079 183 K CB 1.124 33.619 32.500 -0.008 0.000 0.857 183 K HN 0.249 nan 8.250 nan 0.000 0.535 184 G N 0.617 109.393 108.800 -0.039 0.000 2.347 184 G HA2 -0.062 3.894 3.960 -0.006 0.000 0.224 184 G HA3 -0.062 3.894 3.960 -0.006 0.000 0.224 184 G C -1.243 173.620 174.900 -0.061 0.000 1.318 184 G CA -0.415 44.662 45.100 -0.040 0.000 1.016 184 G HN 0.057 nan 8.290 nan 0.000 0.469 185 T N -2.520 112.001 114.554 -0.054 0.000 2.909 185 T HA 0.725 5.071 4.350 -0.006 0.000 0.299 185 T C -0.752 173.913 174.700 -0.058 0.000 1.073 185 T CA -0.611 61.448 62.100 -0.068 0.000 0.999 185 T CB 2.085 70.917 68.868 -0.060 0.000 1.098 185 T HN 0.618 nan 8.240 nan 0.000 0.477 186 M N 2.417 121.975 119.600 -0.070 0.000 2.243 186 M HA 0.683 5.159 4.480 -0.006 0.000 0.324 186 M C -1.023 175.248 176.300 -0.049 0.000 1.031 186 M CA -0.526 54.742 55.300 -0.053 0.000 0.949 186 M CB 2.199 34.765 32.600 -0.058 0.000 1.615 186 M HN 0.596 nan 8.290 nan 0.000 0.430 187 V N 1.915 121.811 119.914 -0.031 0.000 2.823 187 V HA 0.510 4.627 4.120 -0.006 0.000 0.312 187 V C -0.327 175.759 176.094 -0.013 0.000 1.072 187 V CA -1.196 61.090 62.300 -0.023 0.000 0.937 187 V CB 2.224 34.036 31.823 -0.019 0.000 1.013 187 V HN 0.703 nan 8.190 nan 0.000 0.430 188 K N 3.396 123.791 120.400 -0.008 0.000 2.312 188 K HA 0.254 4.570 4.320 -0.006 0.000 0.287 188 K C -0.456 176.142 176.600 -0.003 0.000 1.062 188 K CA -0.126 56.160 56.287 -0.003 0.000 0.934 188 K CB 0.399 32.901 32.500 0.003 0.000 1.027 188 K HN 0.755 nan 8.250 nan 0.000 0.478 189 N N 0.000 118.698 118.700 -0.003 0.000 1.763 189 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 189 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 189 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 189 N HN 0.000 nan 8.380 nan 0.000 0.667