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 2vso_1_A DATA FIRST_RESID 12 DATA SEQUENCE QIQTNYDKVV YKFDDMELDE NLLRGVFGYG FEEPSAIQQR AIMPIIEGHD DATA SEQUENCE VLAQAQSGTG KTGTFSIAAL QRIDTSVKAP QALMLAPTRE LALQIQKVVM DATA SEQUENCE ALAFHMDIKV HACIXXXXXX XXXXGLRDAQ IVVGTPGRVF DNIQRRRFRT DATA SEQUENCE DKIKMFILDE ADEMLSSGFK EQIYQIFTLL PPTTQVVLLS ATMPNDVLEV DATA SEQUENCE TTKFMRNPVR ILVKKDELTL EGIKQFYVNV EEEEYKYECL TDLYDSISVT DATA SEQUENCE QAVIFCNTRR KVEELTTKLR NDKFTVSAIY SDLPQQERDT IMKEFRSGSS DATA SEQUENCE RILISTDLLA RGIDVQQVSL VINYDLPANK ENYIHRIGRX XXXXXKGVAI DATA SEQUENCE NFVTNEDVGA MRELEKFYST QIEELPSDIA TL 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.006 176.000 0.010 0.000 1.003 12 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 12 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 13 I N -1.477 119.099 120.570 0.010 0.000 2.577 13 I HA 0.951 5.127 4.170 0.010 0.000 0.305 13 I C 0.337 176.460 176.117 0.010 0.000 0.986 13 I CA -0.767 60.538 61.300 0.009 0.000 1.189 13 I CB 1.885 39.889 38.000 0.008 0.000 1.355 13 I HN 0.831 nan 8.210 nan 0.000 0.476 14 Q N 3.181 122.988 119.800 0.011 0.000 2.230 14 Q HA 0.534 4.880 4.340 0.010 0.000 0.253 14 Q C -0.032 175.978 176.000 0.017 0.000 0.919 14 Q CA -0.777 55.033 55.803 0.013 0.000 0.908 14 Q CB 0.872 29.617 28.738 0.011 0.000 1.245 14 Q HN 0.791 nan 8.270 nan 0.000 0.437 15 T N 2.448 117.014 114.554 0.020 0.000 2.926 15 T HA 0.296 4.652 4.350 0.010 0.000 0.307 15 T C 0.680 175.403 174.700 0.038 0.000 1.059 15 T CA 0.625 62.744 62.100 0.031 0.000 1.122 15 T CB 0.225 69.112 68.868 0.032 0.000 0.972 15 T HN 0.929 nan 8.240 nan 0.000 0.545 16 N N 0.400 119.137 118.700 0.062 0.000 2.142 16 N HA 0.016 4.762 4.740 0.010 0.000 0.233 16 N C -1.099 174.481 175.510 0.116 0.000 1.335 16 N CA -0.449 52.641 53.050 0.066 0.000 0.837 16 N CB -0.069 38.451 38.487 0.055 0.000 1.238 16 N HN 0.587 nan 8.380 nan 0.000 0.501 17 Y N 0.711 120.987 120.300 -0.041 0.000 2.350 17 Y HA 0.547 5.104 4.550 0.011 0.000 0.338 17 Y C -1.294 174.573 175.900 -0.054 0.000 0.961 17 Y CA -0.995 57.069 58.100 -0.061 0.000 1.100 17 Y CB 1.693 40.100 38.460 -0.089 0.000 1.179 17 Y HN -0.109 nan 8.280 nan 0.000 0.454 18 D N 6.139 126.315 120.400 -0.374 0.000 2.517 18 D HA 0.303 4.949 4.640 0.010 0.000 0.301 18 D C -1.276 174.798 176.300 -0.376 0.000 1.202 18 D CA -0.095 53.745 54.000 -0.266 0.000 0.910 18 D CB 0.324 41.029 40.800 -0.158 0.000 1.021 18 D HN 0.454 nan 8.370 nan 0.000 0.499 19 K N 0.469 120.626 120.400 -0.405 0.000 2.656 19 K HA 0.403 4.729 4.320 0.010 0.000 0.253 19 K C -1.247 175.270 176.600 -0.139 0.000 1.002 19 K CA -0.635 55.465 56.287 -0.312 0.000 0.880 19 K CB 2.552 34.761 32.500 -0.486 0.000 1.232 19 K HN -0.118 nan 8.250 nan 0.000 0.456 20 V N 2.814 122.620 119.914 -0.180 0.000 2.555 20 V HA 0.480 4.606 4.120 0.010 0.000 0.302 20 V C -0.415 175.424 176.094 -0.424 0.000 1.038 20 V CA -0.923 61.184 62.300 -0.321 0.000 0.887 20 V CB 1.927 33.465 31.823 -0.475 0.000 0.991 20 V HN 0.433 nan 8.190 nan 0.000 0.434 21 V N 4.827 124.501 119.914 -0.400 0.000 2.444 21 V HA 0.337 4.463 4.120 0.010 0.000 0.294 21 V C -0.194 175.685 176.094 -0.359 0.000 1.022 21 V CA -0.385 61.742 62.300 -0.289 0.000 0.850 21 V CB 1.148 32.907 31.823 -0.108 0.000 0.992 21 V HN 0.846 nan 8.190 nan 0.000 0.426 22 Y N 2.171 122.430 120.300 -0.069 0.000 2.397 22 Y HA 0.234 4.790 4.550 0.010 0.000 0.292 22 Y C 1.188 177.003 175.900 -0.142 0.000 1.115 22 Y CA 0.422 58.465 58.100 -0.095 0.000 1.208 22 Y CB 0.345 38.773 38.460 -0.055 0.000 1.046 22 Y HN 0.385 nan 8.280 nan 0.000 0.552 23 K N -0.122 120.309 120.400 0.051 0.000 2.207 23 K HA 0.235 4.561 4.320 0.010 0.000 0.255 23 K C -0.231 176.372 176.600 0.006 0.000 0.941 23 K CA -0.724 55.576 56.287 0.021 0.000 0.825 23 K CB 1.137 33.708 32.500 0.119 0.000 1.119 23 K HN -0.040 nan 8.250 nan 0.000 0.430 24 F N 1.225 121.264 119.950 0.148 0.000 2.250 24 F HA -0.230 4.303 4.527 0.010 0.000 0.301 24 F C 1.425 177.294 175.800 0.115 0.000 1.077 24 F CA 1.078 59.138 58.000 0.100 0.000 1.348 24 F CB 0.076 39.108 39.000 0.053 0.000 1.040 24 F HN 0.596 nan 8.300 nan 0.000 0.509 25 D N -0.394 120.210 120.400 0.339 0.000 2.264 25 D HA -0.129 4.517 4.640 0.010 0.000 0.208 25 D C 1.171 177.566 176.300 0.159 0.000 0.966 25 D CA 1.018 55.166 54.000 0.246 0.000 0.864 25 D CB -0.438 40.488 40.800 0.210 0.000 0.933 25 D HN 0.303 nan 8.370 nan 0.000 0.499 26 D N -0.543 119.938 120.400 0.135 0.000 2.342 26 D HA 0.119 4.764 4.640 0.010 0.000 0.221 26 D C 1.117 177.466 176.300 0.081 0.000 1.101 26 D CA 0.063 54.120 54.000 0.095 0.000 0.837 26 D CB 0.139 40.990 40.800 0.084 0.000 0.938 26 D HN 0.259 nan 8.370 nan 0.000 0.508 27 M N -0.426 119.235 119.600 0.100 0.000 2.404 27 M HA 0.109 4.594 4.480 0.010 0.000 0.271 27 M C -0.157 176.192 176.300 0.082 0.000 1.128 27 M CA 0.012 55.365 55.300 0.089 0.000 0.982 27 M CB 0.382 33.051 32.600 0.115 0.000 1.445 27 M HN -0.197 nan 8.290 nan 0.000 0.495 28 E N 1.155 121.402 120.200 0.079 0.000 2.494 28 E HA -0.203 4.153 4.350 0.010 0.000 0.249 28 E C -0.591 176.043 176.600 0.058 0.000 1.184 28 E CA 0.230 56.669 56.400 0.065 0.000 0.727 28 E CB -1.530 28.204 29.700 0.057 0.000 1.281 28 E HN 0.562 nan 8.360 nan 0.000 0.405 29 L N 0.451 121.710 121.223 0.061 0.000 2.464 29 L HA 0.145 4.491 4.340 0.010 0.000 0.264 29 L C 0.897 177.783 176.870 0.027 0.000 1.199 29 L CA -0.309 54.554 54.840 0.038 0.000 0.818 29 L CB 0.282 42.353 42.059 0.021 0.000 1.102 29 L HN -0.045 nan 8.230 nan 0.000 0.473 30 D N 0.957 121.366 120.400 0.015 0.000 2.389 30 D HA 0.031 4.676 4.640 0.010 0.000 0.247 30 D C 1.017 177.319 176.300 0.002 0.000 1.128 30 D CA -0.034 53.974 54.000 0.013 0.000 0.884 30 D CB 1.201 42.008 40.800 0.012 0.000 1.194 30 D HN 0.478 nan 8.370 nan 0.000 0.441 31 E N 1.714 121.921 120.200 0.011 0.000 2.086 31 E HA -0.274 4.082 4.350 0.010 0.000 0.205 31 E C 1.247 177.834 176.600 -0.022 0.000 1.027 31 E CA 1.216 57.619 56.400 0.005 0.000 0.830 31 E CB 0.055 29.762 29.700 0.012 0.000 0.751 31 E HN 0.392 nan 8.360 nan 0.000 0.456 32 N N 0.636 119.334 118.700 -0.003 0.000 2.192 32 N HA -0.186 4.559 4.740 0.010 0.000 0.188 32 N C 1.791 177.315 175.510 0.022 0.000 1.013 32 N CA 0.830 53.892 53.050 0.021 0.000 0.863 32 N CB -0.313 38.211 38.487 0.062 0.000 0.990 32 N HN 0.136 nan 8.380 nan 0.000 0.430 33 L N 0.120 121.335 121.223 -0.013 0.000 2.127 33 L HA 0.116 4.461 4.340 0.010 0.000 0.203 33 L C 1.909 178.694 176.870 -0.142 0.000 1.080 33 L CA 0.957 55.768 54.840 -0.048 0.000 0.768 33 L CB -0.735 41.297 42.059 -0.046 0.000 0.924 33 L HN -0.016 nan 8.230 nan 0.000 0.444 34 L N 0.042 121.170 121.223 -0.160 0.000 2.012 34 L HA -0.177 4.169 4.340 0.010 0.000 0.210 34 L C 2.743 179.416 176.870 -0.327 0.000 1.073 34 L CA 1.758 56.408 54.840 -0.317 0.000 0.748 34 L CB -0.716 41.267 42.059 -0.126 0.000 0.891 34 L HN 0.266 nan 8.230 nan 0.000 0.431 35 R N -1.016 119.412 120.500 -0.120 0.000 2.117 35 R HA -0.163 4.183 4.340 0.010 0.000 0.243 35 R C 2.162 178.424 176.300 -0.063 0.000 1.143 35 R CA 1.210 57.245 56.100 -0.110 0.000 0.968 35 R CB -0.982 29.069 30.300 -0.415 0.000 0.863 35 R HN 0.570 nan 8.270 nan 0.000 0.444 36 G N 0.527 109.320 108.800 -0.011 0.000 2.421 36 G HA2 -0.258 3.708 3.960 0.010 0.000 0.216 36 G HA3 -0.258 3.708 3.960 0.010 0.000 0.216 36 G C 1.421 176.244 174.900 -0.130 0.000 1.171 36 G CA 0.854 45.987 45.100 0.056 0.000 0.775 36 G HN 0.301 nan 8.290 nan 0.000 0.543 37 V N -0.196 119.528 119.914 -0.317 0.000 2.358 37 V HA -0.039 4.087 4.120 0.010 0.000 0.246 37 V C 2.487 178.371 176.094 -0.351 0.000 1.047 37 V CA 1.899 63.927 62.300 -0.454 0.000 1.035 37 V CB -0.558 30.831 31.823 -0.723 0.000 0.658 37 V HN 0.384 nan 8.190 nan 0.000 0.452 38 F N 1.750 121.600 119.950 -0.166 0.000 2.075 38 F HA 0.034 4.567 4.527 0.010 0.000 0.297 38 F C 2.457 178.211 175.800 -0.077 0.000 1.113 38 F CA 1.155 59.101 58.000 -0.090 0.000 1.218 38 F CB -0.968 37.996 39.000 -0.060 0.000 0.984 38 F HN 0.343 nan 8.300 nan 0.000 0.472 39 G N -2.303 106.571 108.800 0.122 0.000 2.990 39 G HA2 -0.223 3.743 3.960 0.010 0.000 0.206 39 G HA3 -0.223 3.743 3.960 0.010 0.000 0.206 39 G C 0.721 175.616 174.900 -0.007 0.000 1.169 39 G CA 0.196 45.324 45.100 0.047 0.000 0.819 39 G HN 0.455 nan 8.290 nan 0.000 0.517 40 Y N -0.764 119.407 120.300 -0.214 0.000 2.430 40 Y HA 0.389 4.941 4.550 0.004 0.000 0.254 40 Y C 1.772 177.465 175.900 -0.344 0.000 1.088 40 Y CA 0.470 58.364 58.100 -0.344 0.000 1.267 40 Y CB 1.071 39.199 38.460 -0.553 0.000 1.204 40 Y HN 0.203 nan 8.280 nan 0.000 0.515 41 G N -0.512 108.147 108.800 -0.236 0.000 2.380 41 G HA2 -0.197 3.769 3.960 0.010 0.000 0.197 41 G HA3 -0.197 3.769 3.960 0.010 0.000 0.197 41 G C -0.178 174.831 174.900 0.182 0.000 1.001 41 G CA -0.252 44.779 45.100 -0.115 0.000 0.668 41 G HN 0.024 nan 8.290 nan 0.000 0.483 42 F N 2.074 122.095 119.950 0.119 0.000 2.484 42 F HA 0.596 5.128 4.527 0.007 0.000 0.360 42 F C 1.426 177.408 175.800 0.303 0.000 1.101 42 F CA -0.154 57.956 58.000 0.183 0.000 1.251 42 F CB 0.890 39.929 39.000 0.066 0.000 1.132 42 F HN 0.269 nan 8.300 nan 0.000 0.570 43 E N 0.450 121.033 120.200 0.638 0.000 2.475 43 E HA 0.121 4.477 4.350 0.010 0.000 0.205 43 E C -0.453 176.568 176.600 0.701 0.000 0.822 43 E CA -0.042 56.721 56.400 0.604 0.000 1.240 43 E CB 0.713 30.602 29.700 0.316 0.000 1.222 43 E HN 0.572 nan 8.360 nan 0.000 0.581 44 E N 1.999 122.484 120.200 0.474 0.000 2.248 44 E HA 0.341 4.697 4.350 0.010 0.000 0.267 44 E C -2.738 173.824 176.600 -0.064 0.000 0.877 44 E CA -2.343 54.144 56.400 0.145 0.000 0.759 44 E CB 2.168 31.919 29.700 0.085 0.000 1.182 44 E HN -0.107 nan 8.360 nan 0.000 0.418 45 P HA -0.047 nan 4.420 nan 0.000 0.268 45 P C -0.240 176.928 177.300 -0.220 0.000 1.204 45 P CA -0.006 62.768 63.100 -0.544 0.000 0.768 45 P CB 0.639 31.906 31.700 -0.722 0.000 0.842 46 S N 2.173 117.780 115.700 -0.156 0.000 2.640 46 S HA 0.413 4.889 4.470 0.010 0.000 0.262 46 S C 1.525 176.068 174.600 -0.096 0.000 1.232 46 S CA -0.023 58.118 58.200 -0.099 0.000 0.988 46 S CB -0.024 63.120 63.200 -0.093 0.000 1.034 46 S HN 0.456 nan 8.310 nan 0.000 0.569 47 A N 1.223 124.007 122.820 -0.060 0.000 1.848 47 A HA -0.154 4.172 4.320 0.010 0.000 0.217 47 A C 2.161 179.706 177.584 -0.065 0.000 1.220 47 A CA 2.323 54.328 52.037 -0.053 0.000 0.645 47 A CB -1.789 17.195 19.000 -0.026 0.000 0.842 47 A HN 0.954 nan 8.150 nan 0.000 0.451 48 I N -1.030 119.510 120.570 -0.049 0.000 2.113 48 I HA -0.407 3.769 4.170 0.010 0.000 0.242 48 I C 2.627 178.709 176.117 -0.059 0.000 1.064 48 I CA 2.267 63.542 61.300 -0.042 0.000 1.320 48 I CB -1.064 36.921 38.000 -0.025 0.000 1.028 48 I HN 0.421 nan 8.210 nan 0.000 0.406 49 Q N 0.642 120.394 119.800 -0.080 0.000 2.181 49 Q HA -0.254 4.092 4.340 0.010 0.000 0.205 49 Q C 2.361 178.287 176.000 -0.123 0.000 0.980 49 Q CA 1.645 57.395 55.803 -0.088 0.000 0.862 49 Q CB -0.281 28.394 28.738 -0.106 0.000 0.905 49 Q HN 0.657 nan 8.270 nan 0.000 0.429 50 Q N -0.052 119.652 119.800 -0.160 0.000 2.119 50 Q HA -0.116 4.230 4.340 0.010 0.000 0.201 50 Q C 1.924 177.834 176.000 -0.151 0.000 0.972 50 Q CA 1.000 56.677 55.803 -0.210 0.000 0.847 50 Q CB 0.036 28.615 28.738 -0.266 0.000 0.903 50 Q HN 0.287 nan 8.270 nan 0.000 0.433 51 R N -0.807 119.639 120.500 -0.091 0.000 2.175 51 R HA 0.146 4.492 4.340 0.010 0.000 0.202 51 R C 1.606 177.899 176.300 -0.011 0.000 1.018 51 R CA 0.813 56.900 56.100 -0.021 0.000 1.029 51 R CB 0.295 30.591 30.300 -0.007 0.000 0.959 51 R HN 0.085 nan 8.270 nan 0.000 0.480 52 A N -0.021 122.770 122.820 -0.048 0.000 2.288 52 A HA 0.195 4.520 4.320 0.010 0.000 0.216 52 A C 1.711 179.268 177.584 -0.046 0.000 1.199 52 A CA -0.122 51.870 52.037 -0.076 0.000 0.891 52 A CB 0.121 19.091 19.000 -0.050 0.000 0.923 52 A HN 0.076 nan 8.150 nan 0.000 0.500 53 I N -0.406 120.153 120.570 -0.018 0.000 2.252 53 I HA -0.240 3.935 4.170 0.010 0.000 0.245 53 I C 2.472 178.599 176.117 0.016 0.000 1.102 53 I CA 1.101 62.410 61.300 0.015 0.000 1.385 53 I CB -0.145 37.879 38.000 0.040 0.000 1.064 53 I HN 0.245 nan 8.210 nan 0.000 0.414 54 M N -0.073 119.534 119.600 0.012 0.000 2.156 54 M HA -0.037 4.449 4.480 0.010 0.000 0.264 54 M C -0.321 175.992 176.300 0.022 0.000 1.067 54 M CA 1.695 57.019 55.300 0.039 0.000 1.131 54 M CB -2.288 30.354 32.600 0.069 0.000 1.368 54 M HN 0.034 nan 8.290 nan 0.000 0.416 55 P HA -0.075 nan 4.420 nan 0.000 0.216 55 P C 1.765 179.057 177.300 -0.014 0.000 1.150 55 P CA 1.273 64.231 63.100 -0.237 0.000 0.837 55 P CB -0.176 31.124 31.700 -0.667 0.000 0.786 56 I N -1.393 119.167 120.570 -0.017 0.000 2.315 56 I HA -0.181 3.995 4.170 0.010 0.000 0.248 56 I C 2.273 178.428 176.117 0.065 0.000 1.117 56 I CA 1.257 62.578 61.300 0.035 0.000 1.404 56 I CB -0.458 37.566 38.000 0.040 0.000 1.071 56 I HN -0.140 nan 8.210 nan 0.000 0.419 57 I N 0.539 121.147 120.570 0.063 0.000 2.394 57 I HA -0.225 3.951 4.170 0.010 0.000 0.251 57 I C 1.971 178.137 176.117 0.081 0.000 1.136 57 I CA 1.355 62.696 61.300 0.067 0.000 1.425 57 I CB -0.244 37.794 38.000 0.063 0.000 1.079 57 I HN 0.225 nan 8.210 nan 0.000 0.425 58 E N 0.343 120.616 120.200 0.122 0.000 2.482 58 E HA 0.022 4.377 4.350 0.010 0.000 0.196 58 E C 1.438 178.095 176.600 0.095 0.000 1.047 58 E CA 0.589 57.080 56.400 0.152 0.000 0.869 58 E CB 0.223 30.078 29.700 0.258 0.000 0.836 58 E HN 0.601 nan 8.360 nan 0.000 0.520 59 G N 0.887 109.738 108.800 0.084 0.000 2.201 59 G HA2 -0.199 3.767 3.960 0.010 0.000 0.212 59 G HA3 -0.199 3.767 3.960 0.010 0.000 0.212 59 G C -0.167 174.710 174.900 -0.038 0.000 0.994 59 G CA -0.292 44.803 45.100 -0.008 0.000 0.644 59 G HN 0.306 nan 8.290 nan 0.000 0.508 60 H N 1.188 120.249 119.070 -0.015 0.000 2.615 60 H HA 0.500 5.062 4.556 0.009 0.000 0.363 60 H C -0.147 175.162 175.328 -0.032 0.000 1.148 60 H CA 0.002 56.032 56.048 -0.029 0.000 1.401 60 H CB 0.537 30.256 29.762 -0.072 0.000 1.461 60 H HN 0.090 nan 8.280 nan 0.000 0.588 61 D N 1.107 121.568 120.400 0.102 0.000 2.383 61 D HA 0.175 4.821 4.640 0.010 0.000 0.252 61 D C -0.627 175.688 176.300 0.026 0.000 1.166 61 D CA -0.021 54.011 54.000 0.054 0.000 0.879 61 D CB 0.749 41.576 40.800 0.046 0.000 1.164 61 D HN 0.122 nan 8.370 nan 0.000 0.462 62 V N 3.729 123.640 119.914 -0.006 0.000 2.448 62 V HA 0.277 4.403 4.120 0.010 0.000 0.295 62 V C -0.395 175.678 176.094 -0.035 0.000 1.025 62 V CA -0.915 61.358 62.300 -0.045 0.000 0.859 62 V CB 1.721 33.503 31.823 -0.068 0.000 0.988 62 V HN 0.312 nan 8.190 nan 0.000 0.431 63 L N 5.661 126.864 121.223 -0.034 0.000 2.283 63 L HA 0.807 5.153 4.340 0.010 0.000 0.281 63 L C 0.286 177.144 176.870 -0.020 0.000 1.033 63 L CA -0.194 54.632 54.840 -0.022 0.000 0.848 63 L CB 0.786 42.837 42.059 -0.013 0.000 1.226 63 L HN 0.705 nan 8.230 nan 0.000 0.429 64 A N 4.830 127.641 122.820 -0.014 0.000 2.249 64 A HA 0.472 4.798 4.320 0.010 0.000 0.314 64 A C -0.264 177.324 177.584 0.006 0.000 1.290 64 A CA -0.484 51.551 52.037 -0.003 0.000 0.893 64 A CB 0.398 19.403 19.000 0.009 0.000 1.165 64 A HN 0.721 nan 8.150 nan 0.000 0.530 65 Q N 2.353 122.158 119.800 0.008 0.000 2.406 65 Q HA 0.569 4.914 4.340 0.010 0.000 0.242 65 Q C -0.595 175.415 176.000 0.016 0.000 1.036 65 Q CA -0.204 55.607 55.803 0.013 0.000 0.904 65 Q CB 0.543 29.288 28.738 0.012 0.000 1.244 65 Q HN 0.871 nan 8.270 nan 0.000 0.478 66 A N 3.979 126.812 122.820 0.022 0.000 2.455 66 A HA 0.476 4.802 4.320 0.010 0.000 0.300 66 A C -1.025 176.576 177.584 0.028 0.000 1.040 66 A CA -0.906 51.145 52.037 0.023 0.000 0.697 66 A CB 1.629 20.644 19.000 0.025 0.000 1.265 66 A HN 0.673 nan 8.150 nan 0.000 0.407 67 Q N 0.716 120.531 119.800 0.025 0.000 2.471 67 Q HA 0.383 4.729 4.340 0.010 0.000 0.223 67 Q C 0.306 176.325 176.000 0.031 0.000 1.045 67 Q CA -0.082 55.737 55.803 0.027 0.000 0.956 67 Q CB 0.304 29.056 28.738 0.023 0.000 1.249 67 Q HN 0.696 nan 8.270 nan 0.000 0.549 68 S N -0.309 115.411 115.700 0.034 0.000 2.593 68 S HA 0.412 4.888 4.470 0.010 0.000 0.269 68 S C 0.861 175.480 174.600 0.032 0.000 1.334 68 S CA 0.181 58.404 58.200 0.039 0.000 1.015 68 S CB 0.433 63.657 63.200 0.042 0.000 0.912 68 S HN 0.841 nan 8.310 nan 0.000 0.541 69 G N 0.896 109.715 108.800 0.033 0.000 2.176 69 G HA2 -0.269 3.697 3.960 0.010 0.000 0.252 69 G HA3 -0.269 3.697 3.960 0.010 0.000 0.252 69 G C 0.476 175.385 174.900 0.015 0.000 1.024 69 G CA 0.532 45.650 45.100 0.029 0.000 0.755 69 G HN 0.986 nan 8.290 nan 0.000 0.507 70 T N -3.414 111.144 114.554 0.006 0.000 3.010 70 T HA 0.491 4.846 4.350 0.010 0.000 0.257 70 T C 1.901 176.577 174.700 -0.041 0.000 1.020 70 T CA 1.223 63.318 62.100 -0.009 0.000 0.938 70 T CB 0.848 69.715 68.868 -0.001 0.000 1.049 70 T HN 2.124 nan 8.240 nan 0.000 0.522 71 G N 1.660 110.429 108.800 -0.052 0.000 2.167 71 G HA2 -0.221 3.745 3.960 0.010 0.000 0.194 71 G HA3 -0.221 3.745 3.960 0.010 0.000 0.194 71 G C 0.554 175.396 174.900 -0.096 0.000 1.027 71 G CA 0.240 45.271 45.100 -0.115 0.000 0.717 71 G HN 0.499 nan 8.290 nan 0.000 0.501 72 K N -0.481 119.897 120.400 -0.036 0.000 1.985 72 K HA -0.035 4.291 4.320 0.010 0.000 0.210 72 K C 2.693 179.201 176.600 -0.153 0.000 1.047 72 K CA 1.954 58.250 56.287 0.016 0.000 0.932 72 K CB -0.338 32.237 32.500 0.124 0.000 0.716 72 K HN 0.281 nan 8.250 nan 0.000 0.439 73 T N 0.226 114.635 114.554 -0.243 0.000 2.737 73 T HA -0.175 4.181 4.350 0.010 0.000 0.269 73 T C 1.817 176.070 174.700 -0.745 0.000 1.040 73 T CA 1.593 63.266 62.100 -0.712 0.000 1.142 73 T CB -0.543 68.176 68.868 -0.249 0.000 0.861 73 T HN 0.527 nan 8.240 nan 0.000 0.456 74 G N 0.582 109.187 108.800 -0.325 0.000 2.403 74 G HA2 -0.145 3.821 3.960 0.010 0.000 0.216 74 G HA3 -0.145 3.821 3.960 0.010 0.000 0.216 74 G C 1.698 176.496 174.900 -0.170 0.000 1.154 74 G CA 1.175 46.173 45.100 -0.170 0.000 0.784 74 G HN 0.423 nan 8.290 nan 0.000 0.538 75 T N 1.668 116.122 114.554 -0.167 0.000 2.597 75 T HA -0.232 4.123 4.350 0.010 0.000 0.267 75 T C 2.026 176.719 174.700 -0.012 0.000 1.053 75 T CA 1.963 64.028 62.100 -0.059 0.000 1.165 75 T CB -0.411 68.458 68.868 0.002 0.000 0.863 75 T HN 0.521 nan 8.240 nan 0.000 0.427 76 F N 0.867 120.821 119.950 0.008 0.000 2.416 76 F HA 0.341 4.870 4.527 0.003 0.000 0.296 76 F C 2.389 178.194 175.800 0.008 0.000 1.099 76 F CA 0.159 58.161 58.000 0.003 0.000 1.427 76 F CB -0.919 38.077 39.000 -0.008 0.000 1.079 76 F HN -0.045 nan 8.300 nan 0.000 0.536 77 S N 1.544 117.090 115.700 -0.256 0.000 2.383 77 S HA -0.050 4.425 4.470 0.010 0.000 0.227 77 S C 2.078 176.655 174.600 -0.038 0.000 1.026 77 S CA 1.524 59.657 58.200 -0.111 0.000 0.981 77 S CB -0.477 62.582 63.200 -0.235 0.000 0.818 77 S HN 0.422 nan 8.310 nan 0.000 0.472 78 I N 1.507 122.054 120.570 -0.038 0.000 2.193 78 I HA -0.147 4.029 4.170 0.010 0.000 0.240 78 I C 2.744 178.878 176.117 0.028 0.000 1.084 78 I CA 0.970 62.267 61.300 -0.004 0.000 1.365 78 I CB -0.569 37.446 38.000 0.026 0.000 1.064 78 I HN 0.250 nan 8.210 nan 0.000 0.410 79 A N 0.941 123.792 122.820 0.053 0.000 1.917 79 A HA -0.259 4.066 4.320 0.010 0.000 0.219 79 A C 2.505 180.129 177.584 0.067 0.000 1.182 79 A CA 2.269 54.346 52.037 0.066 0.000 0.633 79 A CB -0.884 18.166 19.000 0.082 0.000 0.819 79 A HN 0.467 nan 8.150 nan 0.000 0.448 80 A N -0.581 122.289 122.820 0.083 0.000 1.898 80 A HA 0.050 4.376 4.320 0.010 0.000 0.216 80 A C 2.179 179.791 177.584 0.047 0.000 1.181 80 A CA 1.371 53.454 52.037 0.078 0.000 0.620 80 A CB -0.573 18.495 19.000 0.113 0.000 0.819 80 A HN 0.461 nan 8.150 nan 0.000 0.442 81 L N -0.912 120.329 121.223 0.031 0.000 2.017 81 L HA -0.253 4.093 4.340 0.010 0.000 0.208 81 L C 2.849 179.728 176.870 0.015 0.000 1.073 81 L CA 1.780 56.628 54.840 0.012 0.000 0.745 81 L CB -0.483 41.571 42.059 -0.009 0.000 0.894 81 L HN 0.474 nan 8.230 nan 0.000 0.432 82 Q N 0.081 119.893 119.800 0.019 0.000 2.135 82 Q HA -0.199 4.146 4.340 0.010 0.000 0.204 82 Q C 2.197 178.214 176.000 0.027 0.000 0.981 82 Q CA 1.626 57.443 55.803 0.023 0.000 0.856 82 Q CB -0.012 28.744 28.738 0.031 0.000 0.902 82 Q HN 0.192 nan 8.270 nan 0.000 0.425 83 R N -0.256 120.263 120.500 0.033 0.000 2.240 83 R HA 0.093 4.438 4.340 0.010 0.000 0.203 83 R C 0.282 176.598 176.300 0.027 0.000 1.011 83 R CA -0.009 56.111 56.100 0.033 0.000 1.007 83 R CB -0.163 30.162 30.300 0.041 0.000 0.911 83 R HN 0.274 nan 8.270 nan 0.000 0.468 84 I N 2.179 122.764 120.570 0.024 0.000 2.813 84 I HA -0.112 4.063 4.170 0.010 0.000 0.287 84 I C 0.445 176.571 176.117 0.014 0.000 1.196 84 I CA -0.001 61.310 61.300 0.018 0.000 1.421 84 I CB 0.122 38.130 38.000 0.013 0.000 1.365 84 I HN -0.084 nan 8.210 nan 0.000 0.591 85 D N 4.338 124.745 120.400 0.012 0.000 2.441 85 D HA 0.197 4.842 4.640 0.010 0.000 0.231 85 D C 0.830 177.133 176.300 0.005 0.000 1.073 85 D CA -0.339 53.667 54.000 0.010 0.000 0.850 85 D CB 1.065 41.871 40.800 0.010 0.000 1.062 85 D HN 0.466 nan 8.370 nan 0.000 0.524 86 T N 1.278 115.834 114.554 0.003 0.000 2.929 86 T HA -0.131 4.225 4.350 0.010 0.000 0.271 86 T C 1.804 176.502 174.700 -0.002 0.000 1.085 86 T CA 1.066 63.165 62.100 -0.001 0.000 1.125 86 T CB 0.098 68.965 68.868 -0.003 0.000 0.874 86 T HN 0.344 nan 8.240 nan 0.000 0.494 87 S N 0.414 116.114 115.700 0.000 0.000 2.356 87 S HA -0.033 4.443 4.470 0.010 0.000 0.223 87 S C 0.906 175.505 174.600 -0.001 0.000 1.032 87 S CA 0.486 58.686 58.200 -0.000 0.000 1.005 87 S CB -0.193 63.008 63.200 0.002 0.000 0.867 87 S HN 0.244 nan 8.310 nan 0.000 0.449 88 V N 3.818 123.733 119.914 0.001 0.000 2.427 88 V HA 0.194 4.319 4.120 0.010 0.000 0.268 88 V C 0.165 176.259 176.094 -0.000 0.000 1.046 88 V CA -0.069 62.232 62.300 0.002 0.000 0.970 88 V CB 1.153 32.979 31.823 0.005 0.000 1.001 88 V HN 0.249 nan 8.190 nan 0.000 0.476 89 K N 4.751 125.149 120.400 -0.002 0.000 2.997 89 K HA 0.603 4.929 4.320 0.010 0.000 0.249 89 K C -0.033 176.565 176.600 -0.003 0.000 1.284 89 K CA 0.142 56.426 56.287 -0.005 0.000 1.245 89 K CB 0.843 33.338 32.500 -0.008 0.000 1.670 89 K HN 0.690 nan 8.250 nan 0.000 0.385 90 A N 1.092 123.914 122.820 0.003 0.000 2.569 90 A HA 0.635 4.961 4.320 0.010 0.000 0.290 90 A C -2.882 174.712 177.584 0.017 0.000 1.136 90 A CA -1.786 50.259 52.037 0.012 0.000 0.710 90 A CB 1.319 20.330 19.000 0.018 0.000 1.303 90 A HN -0.025 nan 8.150 nan 0.000 0.413 91 P HA 0.144 nan 4.420 nan 0.000 0.261 91 P C -0.322 177.003 177.300 0.042 0.000 1.203 91 P CA 0.719 63.839 63.100 0.033 0.000 0.767 91 P CB 0.319 32.085 31.700 0.109 0.000 0.785 92 Q N 2.071 121.886 119.800 0.025 0.000 2.246 92 Q HA 0.433 4.779 4.340 0.010 0.000 0.222 92 Q C 0.171 176.193 176.000 0.036 0.000 0.851 92 Q CA -0.085 55.736 55.803 0.029 0.000 0.945 92 Q CB 0.860 29.612 28.738 0.023 0.000 1.122 92 Q HN 0.452 nan 8.270 nan 0.000 0.508 93 A N 1.217 124.058 122.820 0.034 0.000 2.520 93 A HA 0.620 4.946 4.320 0.010 0.000 0.298 93 A C -2.022 175.585 177.584 0.038 0.000 1.051 93 A CA -0.614 51.452 52.037 0.049 0.000 0.690 93 A CB 1.533 20.567 19.000 0.057 0.000 1.281 93 A HN 0.120 nan 8.150 nan 0.000 0.402 94 L N 2.392 123.657 121.223 0.071 0.000 2.325 94 L HA 0.797 5.143 4.340 0.010 0.000 0.281 94 L C -0.754 176.182 176.870 0.110 0.000 1.004 94 L CA -0.311 54.569 54.840 0.067 0.000 0.823 94 L CB 1.038 43.129 42.059 0.053 0.000 1.236 94 L HN 0.741 nan 8.230 nan 0.000 0.415 95 M N 5.702 125.324 119.600 0.036 0.000 2.268 95 M HA 0.457 4.943 4.480 0.010 0.000 0.344 95 M C -1.225 175.060 176.300 -0.025 0.000 1.106 95 M CA -0.600 54.685 55.300 -0.026 0.000 1.010 95 M CB 1.790 34.398 32.600 0.013 0.000 1.649 95 M HN 0.425 nan 8.290 nan 0.000 0.443 96 L N 2.785 123.958 121.223 -0.083 0.000 2.346 96 L HA 0.937 5.282 4.340 0.010 0.000 0.276 96 L C -0.761 176.041 176.870 -0.113 0.000 1.006 96 L CA -0.129 54.667 54.840 -0.074 0.000 0.817 96 L CB 1.930 43.965 42.059 -0.039 0.000 1.272 96 L HN 0.853 nan 8.230 nan 0.000 0.421 97 A N 4.401 127.169 122.820 -0.087 0.000 2.556 97 A HA 0.823 5.149 4.320 0.010 0.000 0.294 97 A C -2.445 175.109 177.584 -0.049 0.000 1.091 97 A CA -1.097 50.912 52.037 -0.047 0.000 0.704 97 A CB 1.307 20.308 19.000 0.002 0.000 1.300 97 A HN 0.541 nan 8.150 nan 0.000 0.406 98 P HA 0.025 nan 4.420 nan 0.000 0.221 98 P C 0.607 178.005 177.300 0.162 0.000 1.150 98 P CA 1.833 65.015 63.100 0.136 0.000 0.800 98 P CB 0.064 31.860 31.700 0.161 0.000 0.787 99 T N -4.148 110.461 114.554 0.091 0.000 2.906 99 T HA 0.418 4.774 4.350 0.010 0.000 0.295 99 T C 1.118 175.850 174.700 0.053 0.000 1.061 99 T CA -1.027 61.127 62.100 0.091 0.000 1.000 99 T CB 2.136 71.053 68.868 0.082 0.000 1.103 99 T HN 0.009 nan 8.240 nan 0.000 0.486 100 R N 1.030 121.561 120.500 0.051 0.000 2.092 100 R HA -0.060 4.285 4.340 0.010 0.000 0.231 100 R C 1.371 177.688 176.300 0.028 0.000 1.119 100 R CA 1.279 57.397 56.100 0.031 0.000 0.970 100 R CB -0.725 29.593 30.300 0.031 0.000 0.864 100 R HN 0.601 nan 8.270 nan 0.000 0.440 101 E N 1.658 121.879 120.200 0.034 0.000 2.065 101 E HA -0.188 4.168 4.350 0.010 0.000 0.201 101 E C 1.997 178.619 176.600 0.036 0.000 1.016 101 E CA 1.440 57.859 56.400 0.032 0.000 0.818 101 E CB -0.407 29.313 29.700 0.034 0.000 0.749 101 E HN 0.294 nan 8.360 nan 0.000 0.453 102 L N -0.457 120.792 121.223 0.044 0.000 2.141 102 L HA -0.116 4.230 4.340 0.010 0.000 0.209 102 L C 2.034 178.935 176.870 0.053 0.000 1.094 102 L CA 1.209 56.081 54.840 0.053 0.000 0.763 102 L CB -0.193 41.902 42.059 0.060 0.000 0.908 102 L HN 0.204 nan 8.230 nan 0.000 0.437 103 A N -0.669 122.173 122.820 0.036 0.000 2.016 103 A HA -0.066 4.259 4.320 0.010 0.000 0.217 103 A C 2.113 179.708 177.584 0.017 0.000 1.162 103 A CA 0.695 52.748 52.037 0.027 0.000 0.662 103 A CB -0.351 18.651 19.000 0.004 0.000 0.812 103 A HN 0.423 nan 8.150 nan 0.000 0.450 104 L N -1.038 120.192 121.223 0.013 0.000 2.056 104 L HA -0.223 4.123 4.340 0.010 0.000 0.207 104 L C 2.842 179.720 176.870 0.014 0.000 1.078 104 L CA 1.386 56.227 54.840 0.003 0.000 0.749 104 L CB -0.528 41.532 42.059 0.001 0.000 0.901 104 L HN 0.464 nan 8.230 nan 0.000 0.433 105 Q N 0.145 119.964 119.800 0.031 0.000 2.014 105 Q HA -0.262 4.084 4.340 0.010 0.000 0.207 105 Q C 2.250 178.274 176.000 0.040 0.000 0.993 105 Q CA 2.031 57.860 55.803 0.043 0.000 0.850 105 Q CB -0.231 28.540 28.738 0.056 0.000 0.916 105 Q HN 0.458 nan 8.270 nan 0.000 0.417 106 I N 0.392 120.996 120.570 0.057 0.000 2.248 106 I HA -0.351 3.825 4.170 0.010 0.000 0.248 106 I C 2.659 178.792 176.117 0.027 0.000 1.107 106 I CA 1.283 62.624 61.300 0.069 0.000 1.373 106 I CB -0.352 37.742 38.000 0.157 0.000 1.055 106 I HN 0.367 nan 8.210 nan 0.000 0.418 107 Q N 1.146 120.955 119.800 0.014 0.000 2.050 107 Q HA -0.246 4.099 4.340 0.010 0.000 0.202 107 Q C 2.217 178.199 176.000 -0.030 0.000 0.980 107 Q CA 1.627 57.420 55.803 -0.016 0.000 0.840 107 Q CB 0.084 28.801 28.738 -0.036 0.000 0.898 107 Q HN 0.448 nan 8.270 nan 0.000 0.424 108 K N -0.469 119.922 120.400 -0.016 0.000 2.020 108 K HA -0.172 4.154 4.320 0.010 0.000 0.212 108 K C 2.121 178.691 176.600 -0.050 0.000 1.050 108 K CA 1.789 58.071 56.287 -0.009 0.000 0.929 108 K CB -0.193 32.322 32.500 0.026 0.000 0.714 108 K HN 0.075 nan 8.250 nan 0.000 0.443 109 V N 0.975 120.847 119.914 -0.070 0.000 2.233 109 V HA -0.263 3.863 4.120 0.010 0.000 0.247 109 V C 2.317 178.252 176.094 -0.265 0.000 1.050 109 V CA 1.753 63.921 62.300 -0.219 0.000 1.010 109 V CB -0.505 31.234 31.823 -0.141 0.000 0.637 109 V HN 0.116 nan 8.190 nan 0.000 0.444 110 V N -0.464 119.363 119.914 -0.145 0.000 2.282 110 V HA -0.381 3.745 4.120 0.010 0.000 0.249 110 V C 2.434 178.461 176.094 -0.112 0.000 1.057 110 V CA 2.620 64.852 62.300 -0.114 0.000 1.032 110 V CB -0.632 31.167 31.823 -0.040 0.000 0.645 110 V HN 0.465 nan 8.190 nan 0.000 0.447 111 M N -0.436 119.110 119.600 -0.089 0.000 2.108 111 M HA -0.196 4.290 4.480 0.010 0.000 0.261 111 M C 2.402 178.668 176.300 -0.058 0.000 1.066 111 M CA 2.234 57.496 55.300 -0.062 0.000 1.107 111 M CB -0.644 31.933 32.600 -0.039 0.000 1.356 111 M HN 0.435 nan 8.290 nan 0.000 0.406 112 A N 0.619 123.363 122.820 -0.127 0.000 1.877 112 A HA -0.119 4.207 4.320 0.010 0.000 0.216 112 A C 2.052 179.522 177.584 -0.189 0.000 1.186 112 A CA 1.354 53.307 52.037 -0.140 0.000 0.620 112 A CB -0.979 17.870 19.000 -0.251 0.000 0.822 112 A HN 0.485 nan 8.150 nan 0.000 0.443 113 L N -1.062 119.960 121.223 -0.336 0.000 2.265 113 L HA -0.122 4.224 4.340 0.010 0.000 0.215 113 L C 2.518 179.344 176.870 -0.072 0.000 1.117 113 L CA 0.859 55.553 54.840 -0.244 0.000 0.782 113 L CB -0.378 41.521 42.059 -0.268 0.000 0.914 113 L HN 0.436 nan 8.230 nan 0.000 0.441 114 A N -1.337 121.455 122.820 -0.046 0.000 2.345 114 A HA 0.009 4.335 4.320 0.010 0.000 0.225 114 A C 1.791 179.383 177.584 0.013 0.000 1.243 114 A CA -0.377 51.653 52.037 -0.011 0.000 0.875 114 A CB -0.512 18.464 19.000 -0.040 0.000 0.929 114 A HN 0.320 nan 8.150 nan 0.000 0.502 115 F N 0.900 120.772 119.950 -0.129 0.000 2.141 115 F HA -0.277 4.253 4.527 0.006 0.000 0.300 115 F C 2.069 177.679 175.800 -0.318 0.000 1.079 115 F CA 2.292 60.138 58.000 -0.257 0.000 1.264 115 F CB 0.066 38.835 39.000 -0.386 0.000 1.011 115 F HN 0.503 nan 8.300 nan 0.000 0.487 116 H N -1.109 118.023 119.070 0.102 0.000 2.517 116 H HA 0.285 4.847 4.556 0.011 0.000 0.282 116 H C 0.117 175.434 175.328 -0.019 0.000 1.023 116 H CA 0.110 56.184 56.048 0.043 0.000 1.169 116 H CB -0.097 29.728 29.762 0.105 0.000 1.454 116 H HN 0.277 nan 8.280 nan 0.000 0.556 117 M N 0.085 119.703 119.600 0.031 0.000 2.716 117 M HA 0.174 4.659 4.480 0.010 0.000 0.307 117 M C -0.479 175.793 176.300 -0.045 0.000 1.223 117 M CA -0.831 54.471 55.300 0.004 0.000 0.871 117 M CB 2.199 34.806 32.600 0.010 0.000 1.739 117 M HN -0.227 nan 8.290 nan 0.000 0.475 118 D N 2.257 122.635 120.400 -0.035 0.000 2.524 118 D HA 0.494 5.140 4.640 0.010 0.000 0.222 118 D C -1.439 174.838 176.300 -0.038 0.000 1.142 118 D CA 0.170 54.141 54.000 -0.048 0.000 0.973 118 D CB -0.125 40.651 40.800 -0.039 0.000 1.025 118 D HN 0.377 nan 8.370 nan 0.000 0.519 119 I N 2.272 122.815 120.570 -0.045 0.000 2.500 119 I HA 0.194 4.370 4.170 0.010 0.000 0.286 119 I C 0.069 176.164 176.117 -0.038 0.000 1.063 119 I CA -0.856 60.424 61.300 -0.033 0.000 1.062 119 I CB 2.023 40.008 38.000 -0.025 0.000 1.223 119 I HN -0.102 nan 8.210 nan 0.000 0.435 120 K N 5.726 126.109 120.400 -0.028 0.000 2.205 120 K HA 0.621 4.947 4.320 0.010 0.000 0.279 120 K C -1.202 175.389 176.600 -0.015 0.000 1.027 120 K CA -0.392 55.882 56.287 -0.022 0.000 0.932 120 K CB 1.226 33.720 32.500 -0.010 0.000 1.032 120 K HN 0.393 nan 8.250 nan 0.000 0.466 121 V N 4.723 124.627 119.914 -0.017 0.000 2.407 121 V HA 0.217 4.343 4.120 0.010 0.000 0.291 121 V C -0.398 175.688 176.094 -0.012 0.000 1.018 121 V CA -0.927 61.362 62.300 -0.018 0.000 0.842 121 V CB 1.096 32.898 31.823 -0.035 0.000 0.996 121 V HN 0.772 nan 8.190 nan 0.000 0.426 122 H N 3.073 122.086 119.070 -0.095 0.000 2.499 122 H HA 0.797 5.364 4.556 0.019 0.000 0.340 122 H C -0.444 174.817 175.328 -0.112 0.000 1.148 122 H CA -0.230 55.756 56.048 -0.103 0.000 1.215 122 H CB 2.275 31.960 29.762 -0.127 0.000 1.529 122 H HN 0.772 nan 8.280 nan 0.000 0.510 123 A N 2.862 125.467 122.820 -0.359 0.000 2.317 123 A HA 0.389 4.715 4.320 0.010 0.000 0.327 123 A C -0.685 176.892 177.584 -0.012 0.000 1.178 123 A CA -0.566 51.381 52.037 -0.150 0.000 0.817 123 A CB 0.502 19.401 19.000 -0.170 0.000 1.189 123 A HN 0.700 nan 8.150 nan 0.000 0.489 124 C N 4.283 123.589 119.300 0.010 0.000 2.409 124 C HA 0.731 5.197 4.460 0.010 0.000 0.297 124 C C -0.533 174.470 174.990 0.023 0.000 1.083 124 C CA -0.299 58.744 59.018 0.041 0.000 1.515 124 C CB -2.403 25.339 27.740 0.003 0.000 1.869 124 C HN 0.682 nan 8.230 nan 0.000 0.413 137 L N -1.366 119.640 121.223 -0.362 0.000 3.288 137 L HA 0.553 4.898 4.340 0.010 0.000 0.293 137 L C 1.262 178.044 176.870 -0.145 0.000 1.294 137 L CA -0.706 53.882 54.840 -0.421 0.000 1.006 137 L CB 0.252 41.910 42.059 -0.668 0.000 1.407 137 L HN 0.085 nan 8.230 nan 0.000 0.592 138 R N -1.736 118.721 120.500 -0.072 0.000 2.362 138 R HA 0.184 4.530 4.340 0.010 0.000 0.227 138 R C 0.400 176.694 176.300 -0.011 0.000 0.905 138 R CA 0.709 56.811 56.100 0.003 0.000 1.067 138 R CB -0.514 29.787 30.300 0.001 0.000 1.078 138 R HN 0.468 nan 8.270 nan 0.000 0.516 139 D N -0.358 120.017 120.400 -0.041 0.000 2.500 139 D HA 0.250 4.896 4.640 0.010 0.000 0.217 139 D C 0.099 176.381 176.300 -0.029 0.000 1.159 139 D CA -0.311 53.672 54.000 -0.028 0.000 0.828 139 D CB 0.087 40.871 40.800 -0.026 0.000 1.039 139 D HN 0.215 nan 8.370 nan 0.000 0.512 140 A N 0.576 123.368 122.820 -0.048 0.000 2.425 140 A HA 0.275 4.601 4.320 0.010 0.000 0.249 140 A C 0.935 178.499 177.584 -0.032 0.000 1.084 140 A CA -0.202 51.816 52.037 -0.033 0.000 0.781 140 A CB 0.597 19.579 19.000 -0.031 0.000 1.019 140 A HN 0.110 nan 8.150 nan 0.000 0.490 141 Q N 0.595 120.382 119.800 -0.021 0.000 2.376 141 Q HA 0.291 4.637 4.340 0.010 0.000 0.206 141 Q C -0.370 175.621 176.000 -0.014 0.000 0.921 141 Q CA 0.746 56.541 55.803 -0.013 0.000 0.911 141 Q CB 0.343 29.076 28.738 -0.008 0.000 1.032 141 Q HN 0.753 nan 8.270 nan 0.000 0.510 142 I N 0.754 121.311 120.570 -0.023 0.000 2.582 142 I HA 0.357 4.533 4.170 0.010 0.000 0.292 142 I C -1.057 175.027 176.117 -0.055 0.000 1.066 142 I CA -0.985 60.302 61.300 -0.021 0.000 1.053 142 I CB 2.434 40.434 38.000 0.000 0.000 1.241 142 I HN -0.251 nan 8.210 nan 0.000 0.421 143 V N 6.474 126.333 119.914 -0.091 0.000 2.604 143 V HA 0.556 4.682 4.120 0.010 0.000 0.305 143 V C -0.453 175.579 176.094 -0.103 0.000 1.043 143 V CA -0.644 61.555 62.300 -0.169 0.000 0.888 143 V CB 2.587 34.145 31.823 -0.441 0.000 0.995 143 V HN 0.418 nan 8.190 nan 0.000 0.429 144 V N 3.047 122.912 119.914 -0.082 0.000 2.638 144 V HA 1.018 5.144 4.120 0.010 0.000 0.306 144 V C 0.340 176.406 176.094 -0.047 0.000 1.052 144 V CA 0.159 62.435 62.300 -0.040 0.000 0.885 144 V CB 1.453 33.269 31.823 -0.012 0.000 0.999 144 V HN 1.142 nan 8.190 nan 0.000 0.424 145 G N 2.342 111.119 108.800 -0.039 0.000 2.489 145 G HA2 0.646 4.611 3.960 0.010 0.000 0.305 145 G HA3 0.646 4.611 3.960 0.010 0.000 0.305 145 G C -0.666 174.196 174.900 -0.064 0.000 1.311 145 G CA 0.079 45.156 45.100 -0.039 0.000 0.813 145 G HN 0.761 nan 8.290 nan 0.000 0.480 146 T N -0.734 113.768 114.554 -0.087 0.000 2.934 146 T HA 0.595 4.951 4.350 0.010 0.000 0.283 146 T C -1.874 172.649 174.700 -0.295 0.000 1.005 146 T CA -1.457 60.519 62.100 -0.208 0.000 1.041 146 T CB 2.327 71.101 68.868 -0.155 0.000 1.042 146 T HN 0.149 nan 8.240 nan 0.000 0.505 147 P HA 0.022 nan 4.420 nan 0.000 0.216 147 P C 1.861 179.051 177.300 -0.184 0.000 1.153 147 P CA 1.069 63.905 63.100 -0.439 0.000 0.848 147 P CB -0.377 30.918 31.700 -0.675 0.000 0.787 148 G N 0.671 109.361 108.800 -0.183 0.000 2.480 148 G HA2 -0.250 3.715 3.960 0.010 0.000 0.216 148 G HA3 -0.250 3.715 3.960 0.010 0.000 0.216 148 G C 1.645 176.639 174.900 0.157 0.000 1.200 148 G CA 0.624 45.826 45.100 0.171 0.000 0.782 148 G HN 0.122 nan 8.290 nan 0.000 0.554 149 R N 0.094 120.643 120.500 0.082 0.000 2.096 149 R HA -0.015 4.331 4.340 0.010 0.000 0.235 149 R C 2.543 178.900 176.300 0.095 0.000 1.127 149 R CA 1.009 57.157 56.100 0.080 0.000 0.968 149 R CB -1.464 28.869 30.300 0.055 0.000 0.861 149 R HN 0.368 nan 8.270 nan 0.000 0.440 150 V N 0.827 120.799 119.914 0.096 0.000 2.548 150 V HA -0.161 3.965 4.120 0.010 0.000 0.249 150 V C 1.959 178.163 176.094 0.182 0.000 1.055 150 V CA 1.208 63.607 62.300 0.166 0.000 1.065 150 V CB -0.497 31.400 31.823 0.123 0.000 0.681 150 V HN 0.132 nan 8.190 nan 0.000 0.462 151 F N 1.884 121.833 119.950 -0.002 0.000 2.051 151 F HA -0.130 4.401 4.527 0.007 0.000 0.296 151 F C 2.033 177.820 175.800 -0.021 0.000 1.122 151 F CA 2.360 60.343 58.000 -0.028 0.000 1.201 151 F CB -0.811 38.184 39.000 -0.007 0.000 0.978 151 F HN 0.280 nan 8.300 nan 0.000 0.472 152 D N 0.156 120.487 120.400 -0.115 0.000 2.158 152 D HA -0.221 4.425 4.640 0.010 0.000 0.197 152 D C 1.870 178.055 176.300 -0.192 0.000 0.995 152 D CA 1.725 55.596 54.000 -0.214 0.000 0.846 152 D CB -0.555 40.225 40.800 -0.034 0.000 0.941 152 D HN 0.334 nan 8.370 nan 0.000 0.456 153 N N -0.590 118.068 118.700 -0.071 0.000 2.354 153 N HA 0.055 4.800 4.740 0.010 0.000 0.179 153 N C 1.728 177.150 175.510 -0.146 0.000 1.021 153 N CA 0.289 53.329 53.050 -0.017 0.000 0.887 153 N CB 0.123 38.714 38.487 0.173 0.000 0.974 153 N HN 0.195 nan 8.380 nan 0.000 0.437 154 I N 0.314 120.714 120.570 -0.284 0.000 2.202 154 I HA -0.227 3.948 4.170 0.010 0.000 0.242 154 I C 1.992 177.896 176.117 -0.355 0.000 1.091 154 I CA 0.863 61.884 61.300 -0.464 0.000 1.368 154 I CB -0.236 37.499 38.000 -0.441 0.000 1.058 154 I HN 0.157 nan 8.210 nan 0.000 0.410 155 Q N 1.056 120.612 119.800 -0.407 0.000 2.135 155 Q HA -0.175 4.171 4.340 0.010 0.000 0.204 155 Q C 2.020 177.877 176.000 -0.238 0.000 0.981 155 Q CA 1.533 57.113 55.803 -0.372 0.000 0.856 155 Q CB -0.398 28.005 28.738 -0.558 0.000 0.902 155 Q HN 0.506 nan 8.270 nan 0.000 0.425 156 R N 0.363 120.740 120.500 -0.205 0.000 2.325 156 R HA 0.109 4.455 4.340 0.010 0.000 0.214 156 R C 0.013 176.242 176.300 -0.118 0.000 0.961 156 R CA -0.144 55.876 56.100 -0.133 0.000 1.086 156 R CB 0.083 30.325 30.300 -0.098 0.000 1.037 156 R HN 0.068 nan 8.270 nan 0.000 0.493 157 R N -0.368 120.040 120.500 -0.154 0.000 3.610 157 R HA -0.232 4.114 4.340 0.010 0.000 0.274 157 R C 0.640 176.878 176.300 -0.104 0.000 1.123 157 R CA 0.628 56.643 56.100 -0.142 0.000 0.747 157 R CB -1.351 28.886 30.300 -0.105 0.000 1.149 157 R HN 0.300 nan 8.270 nan 0.000 0.471 158 R N -0.156 120.292 120.500 -0.087 0.000 2.200 158 R HA 0.035 4.381 4.340 0.010 0.000 0.208 158 R C 0.408 176.751 176.300 0.071 0.000 1.033 158 R CA 1.244 57.335 56.100 -0.014 0.000 1.000 158 R CB 0.193 30.499 30.300 0.010 0.000 0.906 158 R HN 0.264 nan 8.270 nan 0.000 0.462 159 F N -0.779 119.113 119.950 -0.097 0.000 2.562 159 F HA 0.397 4.932 4.527 0.013 0.000 0.319 159 F C -0.477 175.272 175.800 -0.085 0.000 1.154 159 F CA -1.686 56.257 58.000 -0.095 0.000 0.931 159 F CB 0.835 39.773 39.000 -0.104 0.000 1.198 159 F HN -0.351 nan 8.300 nan 0.000 0.444 160 R N 2.864 123.399 120.500 0.059 0.000 2.501 160 R HA 0.033 4.379 4.340 0.010 0.000 0.319 160 R C 0.508 176.813 176.300 0.007 0.000 0.913 160 R CA 1.251 57.348 56.100 -0.006 0.000 1.104 160 R CB 0.382 30.700 30.300 0.031 0.000 0.901 160 R HN 1.013 nan 8.270 nan 0.000 0.407 161 T N -0.771 113.700 114.554 -0.140 0.000 3.054 161 T HA -0.020 4.336 4.350 0.010 0.000 0.255 161 T C 0.955 175.618 174.700 -0.063 0.000 1.035 161 T CA 0.170 62.200 62.100 -0.117 0.000 0.941 161 T CB 0.160 68.871 68.868 -0.261 0.000 1.026 161 T HN 0.735 nan 8.240 nan 0.000 0.533 162 D N 1.104 121.476 120.400 -0.047 0.000 2.347 162 D HA -0.036 4.610 4.640 0.010 0.000 0.215 162 D C 1.476 177.768 176.300 -0.012 0.000 0.976 162 D CA 0.297 54.278 54.000 -0.033 0.000 0.884 162 D CB 0.014 40.794 40.800 -0.032 0.000 0.915 162 D HN 0.217 nan 8.370 nan 0.000 0.526 163 K N 0.268 120.669 120.400 0.002 0.000 2.353 163 K HA 0.163 4.489 4.320 0.010 0.000 0.195 163 K C 0.758 177.369 176.600 0.019 0.000 1.031 163 K CA -0.489 55.805 56.287 0.011 0.000 1.079 163 K CB 0.897 33.406 32.500 0.016 0.000 0.857 163 K HN 0.198 nan 8.250 nan 0.000 0.535 164 I N 3.463 124.045 120.570 0.020 0.000 2.752 164 I HA -0.133 4.042 4.170 0.010 0.000 0.286 164 I C 1.317 177.446 176.117 0.020 0.000 1.180 164 I CA 0.938 62.252 61.300 0.023 0.000 1.404 164 I CB 0.087 38.088 38.000 0.002 0.000 1.389 164 I HN 0.206 nan 8.210 nan 0.000 0.549 165 K N 5.976 126.396 120.400 0.034 0.000 2.402 165 K HA 0.353 4.678 4.320 0.010 0.000 0.204 165 K C 0.173 176.809 176.600 0.060 0.000 1.056 165 K CA -0.211 56.100 56.287 0.040 0.000 1.069 165 K CB 0.911 33.431 32.500 0.033 0.000 0.888 165 K HN 0.552 nan 8.250 nan 0.000 0.546 166 M N 1.192 120.837 119.600 0.076 0.000 2.294 166 M HA 0.379 4.865 4.480 0.010 0.000 0.280 166 M C -2.205 174.195 176.300 0.166 0.000 1.085 166 M CA -0.880 54.482 55.300 0.104 0.000 0.969 166 M CB 1.936 34.583 32.600 0.078 0.000 1.770 166 M HN 0.042 nan 8.290 nan 0.000 0.485 167 F N 6.917 126.843 119.950 -0.039 0.000 2.496 167 F HA 0.657 5.188 4.527 0.006 0.000 0.341 167 F C -1.935 173.792 175.800 -0.122 0.000 1.134 167 F CA -1.370 56.572 58.000 -0.097 0.000 0.968 167 F CB 1.020 39.943 39.000 -0.129 0.000 1.205 167 F HN 0.488 nan 8.300 nan 0.000 0.436 168 I N 7.150 127.622 120.570 -0.164 0.000 2.355 168 I HA 0.297 4.473 4.170 0.010 0.000 0.288 168 I C -1.138 174.638 176.117 -0.569 0.000 0.999 168 I CA -0.734 60.315 61.300 -0.418 0.000 1.163 168 I CB 1.571 39.289 38.000 -0.470 0.000 1.316 168 I HN 0.336 nan 8.210 nan 0.000 0.454 169 L N 6.231 127.095 121.223 -0.599 0.000 2.301 169 L HA 0.362 4.707 4.340 0.010 0.000 0.278 169 L C -0.222 176.447 176.870 -0.336 0.000 1.022 169 L CA -0.195 54.354 54.840 -0.485 0.000 0.854 169 L CB 0.663 42.436 42.059 -0.476 0.000 1.226 169 L HN 0.423 nan 8.230 nan 0.000 0.429 170 D N 3.575 123.792 120.400 -0.306 0.000 2.277 170 D HA 0.159 4.805 4.640 0.010 0.000 0.249 170 D C 0.162 176.423 176.300 -0.065 0.000 1.134 170 D CA 0.076 53.965 54.000 -0.186 0.000 0.863 170 D CB 0.708 41.426 40.800 -0.137 0.000 1.143 170 D HN 0.531 nan 8.370 nan 0.000 0.458 171 E N 1.657 121.845 120.200 -0.019 0.000 2.287 171 E HA -0.268 4.088 4.350 0.010 0.000 0.229 171 E C 0.741 177.351 176.600 0.017 0.000 1.194 171 E CA 0.356 56.765 56.400 0.015 0.000 0.704 171 E CB -1.101 28.622 29.700 0.038 0.000 1.216 171 E HN 0.548 nan 8.360 nan 0.000 0.381 172 A N 1.298 124.118 122.820 0.001 0.000 1.958 172 A HA -0.321 4.005 4.320 0.010 0.000 0.221 172 A C 1.847 179.467 177.584 0.060 0.000 1.178 172 A CA 2.263 54.315 52.037 0.024 0.000 0.642 172 A CB -0.305 18.705 19.000 0.018 0.000 0.816 172 A HN 0.600 nan 8.150 nan 0.000 0.453 173 D N -0.195 120.235 120.400 0.050 0.000 2.117 173 D HA -0.184 4.462 4.640 0.010 0.000 0.197 173 D C 1.483 177.820 176.300 0.063 0.000 0.987 173 D CA 1.458 55.491 54.000 0.054 0.000 0.829 173 D CB -0.678 40.147 40.800 0.041 0.000 0.961 173 D HN 0.444 nan 8.370 nan 0.000 0.460 174 E N -0.033 120.206 120.200 0.065 0.000 2.150 174 E HA -0.035 4.321 4.350 0.010 0.000 0.193 174 E C 2.322 178.995 176.600 0.123 0.000 0.985 174 E CA 0.457 56.903 56.400 0.077 0.000 0.814 174 E CB -0.265 29.479 29.700 0.073 0.000 0.752 174 E HN 0.458 nan 8.360 nan 0.000 0.466 175 M N 0.158 119.849 119.600 0.152 0.000 2.099 175 M HA -0.107 4.379 4.480 0.010 0.000 0.262 175 M C 2.361 178.814 176.300 0.255 0.000 1.067 175 M CA 1.188 56.652 55.300 0.275 0.000 1.124 175 M CB -0.248 32.465 32.600 0.187 0.000 1.353 175 M HN 0.066 nan 8.290 nan 0.000 0.410 176 L N -0.380 120.939 121.223 0.160 0.000 2.141 176 L HA -0.152 4.193 4.340 0.010 0.000 0.209 176 L C 2.582 179.484 176.870 0.054 0.000 1.094 176 L CA 1.426 56.338 54.840 0.121 0.000 0.763 176 L CB -0.742 41.384 42.059 0.112 0.000 0.908 176 L HN 0.409 nan 8.230 nan 0.000 0.437 177 S N -2.133 113.594 115.700 0.045 0.000 2.562 177 S HA -0.002 4.474 4.470 0.010 0.000 0.221 177 S C 1.324 175.903 174.600 -0.035 0.000 0.975 177 S CA 0.230 58.434 58.200 0.006 0.000 0.918 177 S CB 0.005 63.215 63.200 0.016 0.000 0.772 177 S HN 0.269 nan 8.310 nan 0.000 0.531 178 S N 1.289 116.956 115.700 -0.055 0.000 2.552 178 S HA 0.559 5.035 4.470 0.010 0.000 0.246 178 S C 0.967 175.261 174.600 -0.509 0.000 1.019 178 S CA -0.180 57.896 58.200 -0.206 0.000 1.045 178 S CB -0.003 63.117 63.200 -0.134 0.000 0.784 178 S HN 1.033 nan 8.310 nan 0.000 0.453 179 G N 1.209 109.823 108.800 -0.310 0.000 2.272 179 G HA2 -0.278 3.688 3.960 0.010 0.000 0.280 179 G HA3 -0.278 3.688 3.960 0.010 0.000 0.280 179 G C 0.060 174.755 174.900 -0.342 0.000 1.067 179 G CA -0.160 44.755 45.100 -0.309 0.000 0.902 179 G HN 0.625 nan 8.290 nan 0.000 0.500 180 F N -0.786 119.171 119.950 0.011 0.000 2.683 180 F HA 0.298 4.827 4.527 0.004 0.000 0.306 180 F C 2.092 177.907 175.800 0.026 0.000 1.102 180 F CA 0.058 58.066 58.000 0.015 0.000 1.244 180 F CB 0.500 39.518 39.000 0.030 0.000 1.029 180 F HN 0.240 nan 8.300 nan 0.000 0.545 181 K N 0.861 121.352 120.400 0.152 0.000 2.009 181 K HA -0.198 4.128 4.320 0.010 0.000 0.210 181 K C 1.796 178.441 176.600 0.074 0.000 1.049 181 K CA 1.814 58.164 56.287 0.105 0.000 0.929 181 K CB 0.121 32.589 32.500 -0.054 0.000 0.714 181 K HN 0.108 nan 8.250 nan 0.000 0.440 182 E N 0.617 120.800 120.200 -0.029 0.000 2.072 182 E HA -0.178 4.178 4.350 0.010 0.000 0.191 182 E C 2.156 178.680 176.600 -0.127 0.000 0.985 182 E CA 1.210 57.564 56.400 -0.077 0.000 0.801 182 E CB -0.188 29.449 29.700 -0.106 0.000 0.750 182 E HN 0.374 nan 8.360 nan 0.000 0.452 183 Q N 0.521 120.235 119.800 -0.144 0.000 2.135 183 Q HA -0.071 4.275 4.340 0.010 0.000 0.204 183 Q C 2.260 178.155 176.000 -0.176 0.000 0.981 183 Q CA 1.054 56.656 55.803 -0.334 0.000 0.856 183 Q CB -0.245 28.459 28.738 -0.057 0.000 0.902 183 Q HN 0.307 nan 8.270 nan 0.000 0.425 184 I N -1.145 119.453 120.570 0.047 0.000 2.233 184 I HA -0.246 3.930 4.170 0.010 0.000 0.243 184 I C 1.526 177.729 176.117 0.143 0.000 1.093 184 I CA 0.838 62.191 61.300 0.088 0.000 1.380 184 I CB -0.155 37.969 38.000 0.207 0.000 1.067 184 I HN 0.178 nan 8.210 nan 0.000 0.413 185 Y N 1.440 121.791 120.300 0.085 0.000 2.081 185 Y HA -0.321 4.234 4.550 0.008 0.000 0.280 185 Y C 2.806 178.722 175.900 0.027 0.000 1.163 185 Y CA 1.351 59.535 58.100 0.139 0.000 1.135 185 Y CB -0.761 37.823 38.460 0.207 0.000 0.970 185 Y HN 0.202 nan 8.280 nan 0.000 0.498 186 Q N 0.049 119.894 119.800 0.076 0.000 2.029 186 Q HA -0.241 4.104 4.340 0.010 0.000 0.209 186 Q C 2.486 178.480 176.000 -0.009 0.000 0.999 186 Q CA 2.174 57.964 55.803 -0.022 0.000 0.857 186 Q CB -1.021 27.503 28.738 -0.357 0.000 0.926 186 Q HN 0.545 nan 8.270 nan 0.000 0.415 187 I N 0.030 120.542 120.570 -0.096 0.000 2.151 187 I HA -0.299 3.877 4.170 0.010 0.000 0.243 187 I C 2.291 178.206 176.117 -0.337 0.000 1.080 187 I CA 1.304 62.474 61.300 -0.217 0.000 1.339 187 I CB -0.441 37.360 38.000 -0.332 0.000 1.039 187 I HN 0.072 nan 8.210 nan 0.000 0.409 188 F N 0.892 120.657 119.950 -0.309 0.000 2.115 188 F HA -0.320 4.215 4.527 0.012 0.000 0.300 188 F C 2.842 178.502 175.800 -0.233 0.000 1.092 188 F CA 2.009 59.771 58.000 -0.396 0.000 1.245 188 F CB -0.590 37.776 39.000 -1.057 0.000 0.995 188 F HN 0.227 nan 8.300 nan 0.000 0.481 189 T N -2.494 112.082 114.554 0.038 0.000 3.081 189 T HA 0.050 4.405 4.350 0.010 0.000 0.255 189 T C 1.406 176.117 174.700 0.020 0.000 1.113 189 T CA 0.477 62.619 62.100 0.069 0.000 1.082 189 T CB -0.407 68.529 68.868 0.112 0.000 0.939 189 T HN 0.265 nan 8.240 nan 0.000 0.506 190 L N 0.280 121.483 121.223 -0.033 0.000 2.607 190 L HA 0.460 4.806 4.340 0.010 0.000 0.228 190 L C 0.474 177.274 176.870 -0.116 0.000 1.123 190 L CA -0.057 54.743 54.840 -0.067 0.000 0.890 190 L CB -0.064 41.948 42.059 -0.079 0.000 1.103 190 L HN 0.220 nan 8.230 nan 0.000 0.468 191 L N -0.466 120.684 121.223 -0.123 0.000 2.352 191 L HA 0.455 4.801 4.340 0.010 0.000 0.269 191 L C -2.164 174.675 176.870 -0.050 0.000 1.034 191 L CA -2.223 52.542 54.840 -0.126 0.000 0.806 191 L CB 0.565 42.504 42.059 -0.200 0.000 1.244 191 L HN -0.278 nan 8.230 nan 0.000 0.447 192 P HA 0.001 nan 4.420 nan 0.000 0.261 192 P C -1.950 175.361 177.300 0.019 0.000 1.183 192 P CA -0.755 62.341 63.100 -0.008 0.000 0.761 192 P CB 0.009 31.706 31.700 -0.005 0.000 0.785 193 P HA -0.149 nan 4.420 nan 0.000 0.227 193 P C 0.609 177.939 177.300 0.050 0.000 1.145 193 P CA 1.450 64.578 63.100 0.047 0.000 0.769 193 P CB -0.319 31.403 31.700 0.036 0.000 0.769 194 T N -5.793 108.784 114.554 0.039 0.000 3.092 194 T HA 0.105 4.461 4.350 0.010 0.000 0.258 194 T C 0.664 175.394 174.700 0.050 0.000 1.031 194 T CA -0.265 61.858 62.100 0.039 0.000 0.925 194 T CB -1.025 67.857 68.868 0.023 0.000 1.036 194 T HN -0.109 nan 8.240 nan 0.000 0.544 195 T N 3.651 118.243 114.554 0.064 0.000 2.866 195 T HA 0.004 4.359 4.350 0.010 0.000 0.293 195 T C 0.134 174.902 174.700 0.114 0.000 1.005 195 T CA 0.200 62.351 62.100 0.084 0.000 1.162 195 T CB 0.495 69.417 68.868 0.090 0.000 0.968 195 T HN 0.554 nan 8.240 nan 0.000 0.530 196 Q N 3.025 122.884 119.800 0.098 0.000 2.314 196 Q HA 0.338 4.683 4.340 0.010 0.000 0.258 196 Q C -1.170 174.905 176.000 0.125 0.000 0.954 196 Q CA -0.513 55.346 55.803 0.092 0.000 0.890 196 Q CB 0.627 29.402 28.738 0.062 0.000 1.210 196 Q HN 0.445 nan 8.270 nan 0.000 0.410 197 V N 4.736 124.719 119.914 0.115 0.000 2.417 197 V HA 0.361 4.487 4.120 0.010 0.000 0.291 197 V C -0.469 175.634 176.094 0.014 0.000 1.024 197 V CA -0.756 61.605 62.300 0.100 0.000 0.861 197 V CB 1.647 33.579 31.823 0.182 0.000 0.985 197 V HN 0.622 nan 8.190 nan 0.000 0.436 198 V N 6.551 126.427 119.914 -0.064 0.000 2.378 198 V HA 0.509 4.635 4.120 0.010 0.000 0.288 198 V C -0.387 175.609 176.094 -0.163 0.000 1.016 198 V CA -0.444 61.803 62.300 -0.089 0.000 0.840 198 V CB 1.658 33.431 31.823 -0.083 0.000 0.994 198 V HN 0.736 nan 8.190 nan 0.000 0.431 199 L N 6.615 127.775 121.223 -0.105 0.000 2.356 199 L HA 0.741 5.087 4.340 0.010 0.000 0.277 199 L C -1.487 175.339 176.870 -0.073 0.000 0.996 199 L CA -0.484 54.287 54.840 -0.114 0.000 0.822 199 L CB 1.569 43.593 42.059 -0.058 0.000 1.256 199 L HN 0.533 nan 8.230 nan 0.000 0.413 200 L N 4.592 125.765 121.223 -0.082 0.000 2.341 200 L HA 0.702 5.047 4.340 0.010 0.000 0.278 200 L C -0.245 176.619 176.870 -0.010 0.000 1.005 200 L CA -0.117 54.707 54.840 -0.026 0.000 0.818 200 L CB 1.896 43.960 42.059 0.009 0.000 1.259 200 L HN 0.537 nan 8.230 nan 0.000 0.418 201 S N 0.385 116.090 115.700 0.009 0.000 2.543 201 S HA 0.687 5.162 4.470 0.010 0.000 0.271 201 S C 0.575 175.188 174.600 0.023 0.000 1.148 201 S CA 0.105 58.315 58.200 0.017 0.000 0.914 201 S CB 1.746 64.956 63.200 0.017 0.000 1.096 201 S HN 0.722 nan 8.310 nan 0.000 0.471 202 A N 2.632 125.468 122.820 0.027 0.000 1.930 202 A HA 0.180 4.505 4.320 0.010 0.000 0.217 202 A C 1.204 178.802 177.584 0.023 0.000 1.175 202 A CA 1.767 53.819 52.037 0.026 0.000 0.627 202 A CB -0.804 18.212 19.000 0.027 0.000 0.815 202 A HN 1.029 nan 8.150 nan 0.000 0.443 203 T N -3.796 110.772 114.554 0.023 0.000 2.918 203 T HA 0.635 4.991 4.350 0.010 0.000 0.286 203 T C -0.245 174.469 174.700 0.022 0.000 1.026 203 T CA -0.700 61.413 62.100 0.022 0.000 1.031 203 T CB 1.347 70.228 68.868 0.022 0.000 1.046 203 T HN -0.025 nan 8.240 nan 0.000 0.479 204 M N 2.725 122.338 119.600 0.020 0.000 3.003 204 M HA 0.330 4.816 4.480 0.010 0.000 0.221 204 M C -2.624 173.688 176.300 0.020 0.000 1.126 204 M CA -2.313 52.999 55.300 0.020 0.000 0.778 204 M CB 0.039 32.649 32.600 0.016 0.000 1.380 204 M HN 0.525 nan 8.290 nan 0.000 0.508 205 P HA 0.256 nan 4.420 nan 0.000 0.276 205 P C 0.834 178.149 177.300 0.025 0.000 1.261 205 P CA -0.238 62.875 63.100 0.023 0.000 0.800 205 P CB 0.822 32.537 31.700 0.024 0.000 1.066 206 N N 0.842 119.555 118.700 0.021 0.000 2.069 206 N HA -0.252 4.494 4.740 0.010 0.000 0.196 206 N C 1.299 176.829 175.510 0.034 0.000 1.024 206 N CA 1.948 55.011 53.050 0.021 0.000 0.869 206 N CB -0.895 37.601 38.487 0.015 0.000 1.035 206 N HN 0.397 nan 8.380 nan 0.000 0.434 207 D N -0.687 119.737 120.400 0.041 0.000 2.149 207 D HA -0.117 4.529 4.640 0.010 0.000 0.194 207 D C 1.866 178.222 176.300 0.093 0.000 1.001 207 D CA 0.944 54.983 54.000 0.065 0.000 0.849 207 D CB -0.157 40.677 40.800 0.057 0.000 0.939 207 D HN 0.161 nan 8.370 nan 0.000 0.449 208 V N 0.182 120.139 119.914 0.073 0.000 2.649 208 V HA -0.092 4.034 4.120 0.010 0.000 0.248 208 V C 2.504 178.633 176.094 0.058 0.000 1.054 208 V CA 0.656 63.002 62.300 0.077 0.000 1.073 208 V CB -0.173 31.684 31.823 0.056 0.000 0.699 208 V HN 0.259 nan 8.190 nan 0.000 0.463 209 L N -0.358 120.888 121.223 0.038 0.000 2.141 209 L HA -0.161 4.185 4.340 0.010 0.000 0.209 209 L C 2.473 179.346 176.870 0.006 0.000 1.094 209 L CA 1.420 56.270 54.840 0.016 0.000 0.763 209 L CB -0.563 41.501 42.059 0.009 0.000 0.908 209 L HN 0.390 nan 8.230 nan 0.000 0.437 210 E N -0.126 120.092 120.200 0.030 0.000 2.085 210 E HA -0.211 4.145 4.350 0.010 0.000 0.194 210 E C 2.267 178.862 176.600 -0.008 0.000 0.994 210 E CA 1.373 57.789 56.400 0.026 0.000 0.801 210 E CB -0.046 29.709 29.700 0.091 0.000 0.743 210 E HN 0.232 nan 8.360 nan 0.000 0.453 211 V N 0.703 120.660 119.914 0.072 0.000 2.490 211 V HA -0.248 3.878 4.120 0.010 0.000 0.250 211 V C 2.204 178.262 176.094 -0.060 0.000 1.061 211 V CA 1.996 64.336 62.300 0.066 0.000 1.064 211 V CB -0.475 31.471 31.823 0.205 0.000 0.670 211 V HN 0.348 nan 8.190 nan 0.000 0.461 212 T N -0.513 114.018 114.554 -0.039 0.000 2.732 212 T HA -0.139 4.217 4.350 0.010 0.000 0.261 212 T C 1.987 176.626 174.700 -0.101 0.000 1.040 212 T CA 1.992 64.063 62.100 -0.049 0.000 1.145 212 T CB -0.282 68.575 68.868 -0.018 0.000 0.866 212 T HN 0.562 nan 8.240 nan 0.000 0.427 213 T N 1.688 116.174 114.554 -0.113 0.000 2.788 213 T HA -0.056 4.300 4.350 0.010 0.000 0.268 213 T C 1.948 176.520 174.700 -0.213 0.000 1.044 213 T CA 1.159 63.183 62.100 -0.126 0.000 1.139 213 T CB -0.058 68.749 68.868 -0.102 0.000 0.867 213 T HN 0.355 nan 8.240 nan 0.000 0.454 214 K N 0.191 120.375 120.400 -0.361 0.000 2.044 214 K HA 0.076 4.402 4.320 0.010 0.000 0.204 214 K C 1.300 177.460 176.600 -0.733 0.000 1.049 214 K CA 1.042 56.949 56.287 -0.635 0.000 0.945 214 K CB -0.070 31.826 32.500 -1.008 0.000 0.724 214 K HN 0.363 nan 8.250 nan 0.000 0.440 215 F N 0.259 119.956 119.950 -0.421 0.000 2.695 215 F HA 0.310 4.844 4.527 0.011 0.000 0.303 215 F C 0.573 176.193 175.800 -0.301 0.000 1.091 215 F CA -0.575 57.092 58.000 -0.556 0.000 1.300 215 F CB 0.530 38.686 39.000 -1.407 0.000 1.071 215 F HN -0.133 nan 8.300 nan 0.000 0.578 216 M N 0.462 120.020 119.600 -0.071 0.000 2.578 216 M HA 0.381 4.867 4.480 0.010 0.000 0.321 216 M C -0.217 176.072 176.300 -0.019 0.000 1.182 216 M CA -0.658 54.635 55.300 -0.012 0.000 0.965 216 M CB 2.578 35.175 32.600 -0.005 0.000 1.694 216 M HN -0.140 nan 8.290 nan 0.000 0.461 217 R N 2.311 122.815 120.500 0.006 0.000 2.275 217 R HA 0.219 4.565 4.340 0.010 0.000 0.326 217 R C -0.408 175.902 176.300 0.016 0.000 0.973 217 R CA -0.201 55.902 56.100 0.004 0.000 0.854 217 R CB 0.369 30.675 30.300 0.009 0.000 1.156 217 R HN 0.841 nan 8.270 nan 0.000 0.487 218 N N 3.089 121.796 118.700 0.013 0.000 2.705 218 N HA -0.113 4.633 4.740 0.010 0.000 0.255 218 N C -2.525 173.014 175.510 0.047 0.000 1.008 218 N CA 0.402 53.470 53.050 0.030 0.000 0.742 218 N CB -0.349 38.162 38.487 0.040 0.000 0.906 218 N HN 0.544 nan 8.380 nan 0.000 0.541 219 P HA 0.077 nan 4.420 nan 0.000 0.271 219 P C -0.111 177.198 177.300 0.015 0.000 1.216 219 P CA -0.372 62.743 63.100 0.026 0.000 0.776 219 P CB 0.652 32.355 31.700 0.006 0.000 0.881 220 V N 4.976 124.877 119.914 -0.021 0.000 2.475 220 V HA -0.051 4.075 4.120 0.010 0.000 0.292 220 V C 1.107 177.162 176.094 -0.065 0.000 1.003 220 V CA 0.593 62.834 62.300 -0.098 0.000 1.120 220 V CB -0.931 30.672 31.823 -0.367 0.000 0.937 220 V HN 0.436 nan 8.190 nan 0.000 0.476 221 R N 6.046 126.537 120.500 -0.016 0.000 2.229 221 R HA 0.621 4.967 4.340 0.010 0.000 0.332 221 R C -0.799 175.503 176.300 0.004 0.000 0.989 221 R CA -0.356 55.740 56.100 -0.006 0.000 0.842 221 R CB 1.248 31.553 30.300 0.008 0.000 1.119 221 R HN 0.598 nan 8.270 nan 0.000 0.456 222 I N 4.366 124.930 120.570 -0.009 0.000 2.406 222 I HA 0.263 4.438 4.170 0.010 0.000 0.290 222 I C -0.924 175.196 176.117 0.005 0.000 0.999 222 I CA -1.116 60.186 61.300 0.002 0.000 1.124 222 I CB 1.811 39.802 38.000 -0.015 0.000 1.289 222 I HN 0.318 nan 8.210 nan 0.000 0.441 223 L N 9.047 130.277 121.223 0.011 0.000 2.319 223 L HA 0.543 4.888 4.340 0.010 0.000 0.281 223 L C -0.529 176.347 176.870 0.010 0.000 1.005 223 L CA -0.548 54.298 54.840 0.011 0.000 0.828 223 L CB 1.590 43.656 42.059 0.012 0.000 1.227 223 L HN 0.396 nan 8.230 nan 0.000 0.415 224 V N 3.109 123.028 119.914 0.009 0.000 2.328 224 V HA 0.570 4.695 4.120 0.010 0.000 0.278 224 V C -0.225 175.876 176.094 0.012 0.000 1.021 224 V CA -0.696 61.608 62.300 0.008 0.000 0.838 224 V CB 0.646 32.471 31.823 0.003 0.000 0.999 224 V HN 0.805 nan 8.190 nan 0.000 0.447 225 K N 4.299 124.707 120.400 0.013 0.000 2.201 225 K HA 0.456 4.781 4.320 0.010 0.000 0.278 225 K C -0.070 176.541 176.600 0.018 0.000 1.027 225 K CA -0.813 55.484 56.287 0.016 0.000 0.909 225 K CB 1.457 33.967 32.500 0.017 0.000 1.062 225 K HN 0.873 nan 8.250 nan 0.000 0.465 226 K N 1.707 122.119 120.400 0.020 0.000 2.524 226 K HA -0.074 4.252 4.320 0.010 0.000 0.279 226 K C -0.674 175.942 176.600 0.026 0.000 0.993 226 K CA -0.106 56.195 56.287 0.023 0.000 1.030 226 K CB 0.326 32.841 32.500 0.026 0.000 0.891 226 K HN 0.544 nan 8.250 nan 0.000 0.488 227 D N 2.321 122.736 120.400 0.025 0.000 2.351 227 D HA -0.023 4.623 4.640 0.010 0.000 0.251 227 D C -0.558 175.761 176.300 0.031 0.000 1.137 227 D CA -0.141 53.874 54.000 0.025 0.000 0.879 227 D CB 0.824 41.636 40.800 0.021 0.000 1.181 227 D HN 0.567 nan 8.370 nan 0.000 0.448 228 E N 3.132 123.350 120.200 0.031 0.000 2.414 228 E HA 0.079 4.435 4.350 0.010 0.000 0.263 228 E C -0.195 176.424 176.600 0.032 0.000 1.000 228 E CA -0.436 55.987 56.400 0.038 0.000 0.914 228 E CB 0.548 30.269 29.700 0.035 0.000 0.948 228 E HN 0.471 nan 8.360 nan 0.000 0.444 229 L N 3.482 124.728 121.223 0.037 0.000 2.439 229 L HA 0.238 4.583 4.340 0.010 0.000 0.269 229 L C 0.742 177.612 176.870 -0.000 0.000 1.179 229 L CA -0.230 54.618 54.840 0.013 0.000 0.828 229 L CB 0.700 42.764 42.059 0.008 0.000 1.106 229 L HN 0.658 nan 8.230 nan 0.000 0.467 230 T N -1.408 113.132 114.554 -0.024 0.000 2.887 230 T HA 0.478 4.834 4.350 0.010 0.000 0.292 230 T C 0.322 174.977 174.700 -0.076 0.000 1.087 230 T CA -0.913 61.169 62.100 -0.029 0.000 1.009 230 T CB 1.828 70.688 68.868 -0.014 0.000 1.203 230 T HN 0.266 nan 8.240 nan 0.000 0.518 231 L N 0.180 121.355 121.223 -0.079 0.000 2.638 231 L HA 0.329 4.675 4.340 0.010 0.000 0.232 231 L C 2.282 179.107 176.870 -0.075 0.000 1.099 231 L CA 0.656 55.425 54.840 -0.119 0.000 0.883 231 L CB -1.280 40.692 42.059 -0.145 0.000 1.136 231 L HN 0.829 nan 8.230 nan 0.000 0.492 232 E N 0.793 120.967 120.200 -0.043 0.000 2.065 232 E HA -0.227 4.129 4.350 0.010 0.000 0.201 232 E C 2.153 178.731 176.600 -0.037 0.000 1.016 232 E CA 1.501 57.883 56.400 -0.031 0.000 0.818 232 E CB -0.264 29.426 29.700 -0.016 0.000 0.749 232 E HN 0.505 nan 8.360 nan 0.000 0.453 233 G N 1.871 110.650 108.800 -0.036 0.000 2.649 233 G HA2 -0.270 3.696 3.960 0.010 0.000 0.220 233 G HA3 -0.270 3.696 3.960 0.010 0.000 0.220 233 G C 0.881 175.756 174.900 -0.041 0.000 1.189 233 G CA 1.564 46.645 45.100 -0.032 0.000 0.777 233 G HN 0.308 nan 8.290 nan 0.000 0.602 234 I N -2.508 118.024 120.570 -0.063 0.000 2.440 234 I HA 0.585 4.761 4.170 0.010 0.000 0.294 234 I C -0.063 175.988 176.117 -0.110 0.000 0.995 234 I CA -1.617 59.638 61.300 -0.075 0.000 1.306 234 I CB 1.702 39.652 38.000 -0.085 0.000 1.407 234 I HN -0.128 nan 8.210 nan 0.000 0.501 235 K N 4.985 125.305 120.400 -0.133 0.000 2.262 235 K HA 0.295 4.621 4.320 0.010 0.000 0.282 235 K C -0.741 175.605 176.600 -0.423 0.000 1.066 235 K CA -0.450 55.670 56.287 -0.277 0.000 0.901 235 K CB 0.604 32.960 32.500 -0.241 0.000 1.089 235 K HN 0.814 nan 8.250 nan 0.000 0.476 236 Q N 3.713 123.245 119.800 -0.447 0.000 2.245 236 Q HA 0.432 4.778 4.340 0.010 0.000 0.256 236 Q C -0.830 174.872 176.000 -0.496 0.000 0.942 236 Q CA -0.634 54.983 55.803 -0.311 0.000 0.896 236 Q CB 1.323 30.035 28.738 -0.044 0.000 1.272 236 Q HN 0.336 nan 8.270 nan 0.000 0.442 237 F N 0.506 120.539 119.950 0.138 0.000 2.664 237 F HA 0.614 5.147 4.527 0.009 0.000 0.329 237 F C -0.701 175.235 175.800 0.226 0.000 1.090 237 F CA -1.208 56.872 58.000 0.133 0.000 0.978 237 F CB 1.717 40.741 39.000 0.040 0.000 1.378 237 F HN 0.644 nan 8.300 nan 0.000 0.495 238 Y N -1.582 118.896 120.300 0.297 0.000 2.609 238 Y HA 0.876 5.431 4.550 0.009 0.000 0.342 238 Y C -1.945 174.040 175.900 0.142 0.000 1.058 238 Y CA -1.584 56.636 58.100 0.199 0.000 1.055 238 Y CB 1.459 39.994 38.460 0.125 0.000 1.292 238 Y HN 0.291 nan 8.280 nan 0.000 0.476 239 V N 2.549 122.565 119.914 0.170 0.000 2.524 239 V HA 0.256 4.382 4.120 0.010 0.000 0.297 239 V C -0.902 175.208 176.094 0.026 0.000 1.035 239 V CA -0.893 61.379 62.300 -0.046 0.000 0.867 239 V CB 1.449 33.182 31.823 -0.149 0.000 1.004 239 V HN 0.799 nan 8.190 nan 0.000 0.426 240 N N 3.787 122.516 118.700 0.049 0.000 2.402 240 N HA 0.088 4.834 4.740 0.010 0.000 0.259 240 N C 0.819 176.288 175.510 -0.069 0.000 1.167 240 N CA -0.017 53.066 53.050 0.055 0.000 0.949 240 N CB 1.504 40.052 38.487 0.101 0.000 1.212 240 N HN 0.612 nan 8.380 nan 0.000 0.493 241 V N 0.467 120.320 119.914 -0.102 0.000 3.623 241 V HA 0.137 4.263 4.120 0.010 0.000 0.271 241 V C 0.922 177.010 176.094 -0.010 0.000 1.248 241 V CA 0.713 62.937 62.300 -0.127 0.000 1.156 241 V CB -1.213 30.493 31.823 -0.196 0.000 0.870 241 V HN 0.754 nan 8.190 nan 0.000 0.453 242 E N -0.611 119.593 120.200 0.007 0.000 4.474 242 E HA -0.261 4.095 4.350 0.010 0.000 0.187 242 E C 0.404 177.071 176.600 0.112 0.000 1.300 242 E CA 2.191 58.619 56.400 0.047 0.000 2.301 242 E CB -0.884 28.821 29.700 0.010 0.000 1.864 242 E HN 0.732 nan 8.360 nan 0.000 0.361 243 E N -0.437 119.908 120.200 0.242 0.000 2.320 243 E HA 0.247 4.603 4.350 0.010 0.000 0.264 243 E C 0.516 177.182 176.600 0.110 0.000 0.923 243 E CA -0.188 56.328 56.400 0.193 0.000 0.796 243 E CB 1.579 31.413 29.700 0.224 0.000 1.262 243 E HN 0.163 nan 8.360 nan 0.000 0.428 244 E N 1.399 121.609 120.200 0.016 0.000 2.072 244 E HA -0.173 4.182 4.350 0.010 0.000 0.190 244 E C 1.400 177.981 176.600 -0.033 0.000 0.982 244 E CA 1.810 58.212 56.400 0.002 0.000 0.803 244 E CB 0.020 29.725 29.700 0.009 0.000 0.755 244 E HN 0.608 nan 8.360 nan 0.000 0.453 245 E N -0.989 119.115 120.200 -0.160 0.000 2.396 245 E HA -0.228 4.128 4.350 0.010 0.000 0.200 245 E C 1.154 177.607 176.600 -0.246 0.000 1.023 245 E CA 1.077 57.333 56.400 -0.240 0.000 0.857 245 E CB -0.436 29.029 29.700 -0.392 0.000 0.775 245 E HN 0.518 nan 8.360 nan 0.000 0.525 246 Y N 0.682 121.002 120.300 0.032 0.000 2.478 246 Y HA 0.203 4.759 4.550 0.010 0.000 0.261 246 Y C 2.056 177.950 175.900 -0.009 0.000 1.127 246 Y CA -0.176 57.929 58.100 0.009 0.000 1.288 246 Y CB 0.357 38.794 38.460 -0.039 0.000 1.084 246 Y HN -0.106 nan 8.280 nan 0.000 0.530 247 K N 0.017 120.479 120.400 0.103 0.000 2.020 247 K HA -0.282 4.044 4.320 0.010 0.000 0.212 247 K C 1.760 178.532 176.600 0.287 0.000 1.050 247 K CA 2.144 58.443 56.287 0.019 0.000 0.929 247 K CB -0.468 31.903 32.500 -0.215 0.000 0.714 247 K HN 0.259 nan 8.250 nan 0.000 0.443 248 Y N 1.931 122.417 120.300 0.311 0.000 2.097 248 Y HA -0.313 4.242 4.550 0.009 0.000 0.282 248 Y C 2.363 178.426 175.900 0.272 0.000 1.152 248 Y CA 2.213 60.536 58.100 0.371 0.000 1.136 248 Y CB -0.460 38.162 38.460 0.270 0.000 0.975 248 Y HN 0.196 nan 8.280 nan 0.000 0.498 249 E N -0.731 119.567 120.200 0.162 0.000 2.171 249 E HA -0.223 4.132 4.350 0.010 0.000 0.197 249 E C 2.029 178.632 176.600 0.005 0.000 0.997 249 E CA 1.967 58.402 56.400 0.058 0.000 0.810 249 E CB -0.676 29.113 29.700 0.148 0.000 0.738 249 E HN 0.523 nan 8.360 nan 0.000 0.467 250 C N -0.118 119.180 119.300 -0.003 0.000 2.450 250 C HA 0.047 4.513 4.460 0.010 0.000 0.279 250 C C 2.456 177.491 174.990 0.075 0.000 1.335 250 C CA 0.295 59.265 59.018 -0.080 0.000 1.749 250 C CB -1.008 26.501 27.740 -0.385 0.000 1.963 250 C HN 0.537 nan 8.230 nan 0.000 0.501 251 L N 1.940 123.298 121.223 0.225 0.000 2.005 251 L HA -0.094 4.251 4.340 0.010 0.000 0.207 251 L C 2.779 179.774 176.870 0.209 0.000 1.072 251 L CA 2.705 57.741 54.840 0.326 0.000 0.744 251 L CB -1.156 41.127 42.059 0.374 0.000 0.895 251 L HN 0.434 nan 8.230 nan 0.000 0.433 252 T N -3.186 111.372 114.554 0.008 0.000 2.759 252 T HA -0.183 4.173 4.350 0.010 0.000 0.269 252 T C 1.525 176.322 174.700 0.161 0.000 1.042 252 T CA 1.469 63.632 62.100 0.104 0.000 1.140 252 T CB -0.690 68.144 68.868 -0.058 0.000 0.864 252 T HN 0.325 nan 8.240 nan 0.000 0.455 253 D N 0.876 121.327 120.400 0.085 0.000 2.224 253 D HA 0.086 4.731 4.640 0.010 0.000 0.205 253 D C 1.957 178.297 176.300 0.068 0.000 0.965 253 D CA 0.215 54.253 54.000 0.063 0.000 0.852 253 D CB -0.460 40.349 40.800 0.014 0.000 0.947 253 D HN 0.230 nan 8.370 nan 0.000 0.494 254 L N -0.078 121.193 121.223 0.080 0.000 2.042 254 L HA -0.197 4.149 4.340 0.010 0.000 0.210 254 L C 1.709 178.566 176.870 -0.022 0.000 1.076 254 L CA 1.580 56.428 54.840 0.014 0.000 0.749 254 L CB -0.597 41.474 42.059 0.020 0.000 0.893 254 L HN 0.048 nan 8.230 nan 0.000 0.432 255 Y N -0.786 119.580 120.300 0.110 0.000 2.632 255 Y HA -0.104 4.452 4.550 0.009 0.000 0.301 255 Y C 1.759 177.710 175.900 0.085 0.000 1.172 255 Y CA 0.671 58.853 58.100 0.136 0.000 1.328 255 Y CB -0.284 38.340 38.460 0.273 0.000 1.016 255 Y HN 0.287 nan 8.280 nan 0.000 0.529 256 D N -2.095 118.403 120.400 0.163 0.000 2.354 256 D HA 0.013 4.658 4.640 0.010 0.000 0.209 256 D C 1.663 177.992 176.300 0.049 0.000 1.015 256 D CA 0.631 54.686 54.000 0.092 0.000 0.867 256 D CB 0.337 41.175 40.800 0.062 0.000 0.933 256 D HN 0.146 nan 8.370 nan 0.000 0.520 257 S N -0.238 115.479 115.700 0.029 0.000 2.566 257 S HA 0.193 4.669 4.470 0.010 0.000 0.234 257 S C 0.754 175.343 174.600 -0.017 0.000 1.075 257 S CA -0.143 58.053 58.200 -0.006 0.000 0.926 257 S CB 0.852 64.035 63.200 -0.028 0.000 0.811 257 S HN 0.193 nan 8.310 nan 0.000 0.518 258 I N -0.736 119.816 120.570 -0.029 0.000 2.846 258 I HA 0.655 4.831 4.170 0.010 0.000 0.307 258 I C -0.256 175.854 176.117 -0.011 0.000 1.053 258 I CA -1.055 60.224 61.300 -0.035 0.000 1.050 258 I CB 1.820 39.783 38.000 -0.063 0.000 1.239 258 I HN -0.116 nan 8.210 nan 0.000 0.439 259 S N 3.146 118.851 115.700 0.007 0.000 2.411 259 S HA 0.691 5.167 4.470 0.010 0.000 0.294 259 S C -0.538 174.088 174.600 0.043 0.000 1.115 259 S CA -0.429 57.794 58.200 0.039 0.000 1.071 259 S CB 0.032 63.251 63.200 0.032 0.000 0.967 259 S HN 0.497 nan 8.310 nan 0.000 0.488 260 V N 5.543 125.511 119.914 0.090 0.000 2.513 260 V HA 0.371 4.497 4.120 0.010 0.000 0.299 260 V C 1.488 177.657 176.094 0.126 0.000 1.035 260 V CA -0.342 62.022 62.300 0.107 0.000 0.889 260 V CB 1.362 33.289 31.823 0.173 0.000 0.988 260 V HN 1.026 nan 8.190 nan 0.000 0.440 261 T N 1.833 116.440 114.554 0.088 0.000 2.739 261 T HA 0.140 4.496 4.350 0.010 0.000 0.249 261 T C 0.465 175.210 174.700 0.075 0.000 1.050 261 T CA 0.502 62.639 62.100 0.062 0.000 1.165 261 T CB 0.071 68.954 68.868 0.026 0.000 0.872 261 T HN 0.618 nan 8.240 nan 0.000 0.411 262 Q N -0.086 119.765 119.800 0.085 0.000 2.456 262 Q HA 0.736 5.081 4.340 0.010 0.000 0.284 262 Q C -1.660 174.469 176.000 0.215 0.000 1.061 262 Q CA -1.190 54.696 55.803 0.138 0.000 0.799 262 Q CB 2.605 31.332 28.738 -0.019 0.000 1.445 262 Q HN 0.641 nan 8.270 nan 0.000 0.411 263 A N 0.761 123.756 122.820 0.291 0.000 2.515 263 A HA 0.803 5.128 4.320 0.010 0.000 0.296 263 A C -1.218 176.445 177.584 0.132 0.000 1.094 263 A CA -0.546 51.613 52.037 0.202 0.000 0.718 263 A CB 1.687 20.791 19.000 0.174 0.000 1.307 263 A HN 0.348 nan 8.150 nan 0.000 0.408 264 V N 1.862 121.784 119.914 0.013 0.000 2.435 264 V HA 0.479 4.604 4.120 0.010 0.000 0.290 264 V C -0.438 175.519 176.094 -0.228 0.000 1.030 264 V CA -0.183 61.990 62.300 -0.211 0.000 0.881 264 V CB 1.242 32.910 31.823 -0.258 0.000 0.983 264 V HN 0.668 nan 8.190 nan 0.000 0.445 265 I N 4.495 124.857 120.570 -0.348 0.000 2.406 265 I HA 0.483 4.659 4.170 0.010 0.000 0.290 265 I C -1.029 174.862 176.117 -0.376 0.000 0.999 265 I CA -0.258 60.892 61.300 -0.250 0.000 1.124 265 I CB 1.696 39.587 38.000 -0.182 0.000 1.289 265 I HN 0.415 nan 8.210 nan 0.000 0.441 266 F N 4.615 124.551 119.950 -0.024 0.000 2.427 266 F HA 0.481 5.014 4.527 0.009 0.000 0.346 266 F C 0.194 176.020 175.800 0.043 0.000 1.120 266 F CA -0.377 57.625 58.000 0.004 0.000 1.033 266 F CB 1.356 40.369 39.000 0.022 0.000 1.126 266 F HN 0.399 nan 8.300 nan 0.000 0.462 267 C N 2.301 121.720 119.300 0.199 0.000 2.630 267 C HA 0.338 4.804 4.460 0.010 0.000 0.346 267 C C 1.369 176.456 174.990 0.162 0.000 1.245 267 C CA -0.801 58.322 59.018 0.174 0.000 1.804 267 C CB 1.770 29.563 27.740 0.088 0.000 2.279 267 C HN 0.799 nan 8.230 nan 0.000 0.498 268 N N 0.613 119.392 118.700 0.132 0.000 2.251 268 N HA -0.020 4.726 4.740 0.010 0.000 0.181 268 N C 0.775 176.330 175.510 0.075 0.000 1.019 268 N CA 1.039 54.149 53.050 0.100 0.000 0.862 268 N CB -0.200 38.335 38.487 0.081 0.000 0.992 268 N HN 0.909 nan 8.380 nan 0.000 0.429 269 T N -2.242 112.346 114.554 0.056 0.000 2.952 269 T HA 0.364 4.720 4.350 0.010 0.000 0.286 269 T C 1.104 175.800 174.700 -0.007 0.000 1.024 269 T CA -0.823 61.292 62.100 0.024 0.000 1.029 269 T CB 2.724 71.597 68.868 0.009 0.000 1.094 269 T HN -0.002 nan 8.240 nan 0.000 0.515 270 R N 0.302 120.772 120.500 -0.050 0.000 2.090 270 R HA 0.007 4.353 4.340 0.010 0.000 0.228 270 R C 2.490 178.661 176.300 -0.216 0.000 1.110 270 R CA 0.798 56.797 56.100 -0.169 0.000 0.973 270 R CB -0.229 29.917 30.300 -0.256 0.000 0.869 270 R HN 0.783 nan 8.270 nan 0.000 0.440 271 R N 0.946 121.360 120.500 -0.143 0.000 2.096 271 R HA -0.205 4.141 4.340 0.010 0.000 0.240 271 R C 2.250 178.491 176.300 -0.098 0.000 1.139 271 R CA 2.261 58.289 56.100 -0.119 0.000 0.952 271 R CB -0.157 30.100 30.300 -0.072 0.000 0.854 271 R HN 0.142 nan 8.270 nan 0.000 0.436 272 K N -0.194 120.170 120.400 -0.060 0.000 2.103 272 K HA -0.063 4.262 4.320 0.010 0.000 0.204 272 K C 1.901 178.442 176.600 -0.099 0.000 1.052 272 K CA 1.105 57.364 56.287 -0.047 0.000 0.945 272 K CB 0.103 32.619 32.500 0.026 0.000 0.722 272 K HN 0.049 nan 8.250 nan 0.000 0.443 273 V N 1.972 121.829 119.914 -0.094 0.000 2.252 273 V HA -0.287 3.839 4.120 0.010 0.000 0.249 273 V C 2.054 178.076 176.094 -0.120 0.000 1.056 273 V CA 2.157 64.395 62.300 -0.103 0.000 1.022 273 V CB -0.396 31.400 31.823 -0.045 0.000 0.641 273 V HN 0.423 nan 8.190 nan 0.000 0.445 274 E N -0.640 119.473 120.200 -0.145 0.000 2.107 274 E HA -0.205 4.151 4.350 0.010 0.000 0.191 274 E C 2.258 178.791 176.600 -0.113 0.000 0.982 274 E CA 1.103 57.424 56.400 -0.132 0.000 0.809 274 E CB -0.089 29.497 29.700 -0.189 0.000 0.756 274 E HN 0.673 nan 8.360 nan 0.000 0.459 275 E N 0.608 120.738 120.200 -0.118 0.000 2.072 275 E HA -0.185 4.171 4.350 0.010 0.000 0.191 275 E C 2.067 178.576 176.600 -0.152 0.000 0.985 275 E CA 0.582 56.913 56.400 -0.115 0.000 0.801 275 E CB 0.011 29.654 29.700 -0.095 0.000 0.750 275 E HN 0.058 nan 8.360 nan 0.000 0.452 276 L N 0.798 121.913 121.223 -0.181 0.000 2.056 276 L HA -0.145 4.201 4.340 0.010 0.000 0.207 276 L C 2.179 178.944 176.870 -0.175 0.000 1.078 276 L CA 1.835 56.531 54.840 -0.239 0.000 0.749 276 L CB -0.721 41.112 42.059 -0.376 0.000 0.901 276 L HN 0.041 nan 8.230 nan 0.000 0.433 277 T N -0.934 113.538 114.554 -0.137 0.000 2.635 277 T HA -0.221 4.135 4.350 0.010 0.000 0.267 277 T C 1.760 176.427 174.700 -0.054 0.000 1.040 277 T CA 2.323 64.370 62.100 -0.087 0.000 1.156 277 T CB -0.568 68.266 68.868 -0.057 0.000 0.863 277 T HN 0.708 nan 8.240 nan 0.000 0.430 278 T N -0.057 114.459 114.554 -0.063 0.000 2.985 278 T HA 0.094 4.450 4.350 0.010 0.000 0.266 278 T C 1.869 176.540 174.700 -0.048 0.000 1.076 278 T CA 0.755 62.830 62.100 -0.042 0.000 1.135 278 T CB -0.153 68.689 68.868 -0.043 0.000 0.890 278 T HN 0.286 nan 8.240 nan 0.000 0.480 279 K N 0.673 121.004 120.400 -0.116 0.000 2.057 279 K HA 0.082 4.408 4.320 0.010 0.000 0.207 279 K C 2.239 178.844 176.600 0.008 0.000 1.049 279 K CA 1.343 57.518 56.287 -0.187 0.000 0.931 279 K CB -0.396 31.790 32.500 -0.524 0.000 0.714 279 K HN 0.366 nan 8.250 nan 0.000 0.440 280 L N 0.510 121.784 121.223 0.085 0.000 2.093 280 L HA -0.160 4.186 4.340 0.010 0.000 0.208 280 L C 2.380 179.447 176.870 0.328 0.000 1.085 280 L CA 1.078 56.087 54.840 0.281 0.000 0.755 280 L CB -0.319 41.743 42.059 0.005 0.000 0.904 280 L HN 0.138 nan 8.230 nan 0.000 0.435 281 R N -0.110 120.483 120.500 0.155 0.000 2.115 281 R HA -0.103 4.243 4.340 0.010 0.000 0.230 281 R C 1.898 178.253 176.300 0.092 0.000 1.111 281 R CA 1.155 57.325 56.100 0.117 0.000 0.976 281 R CB -0.559 29.776 30.300 0.059 0.000 0.870 281 R HN 0.408 nan 8.270 nan 0.000 0.445 282 N N 1.038 119.789 118.700 0.085 0.000 2.223 282 N HA -0.113 4.632 4.740 0.010 0.000 0.185 282 N C 0.596 176.152 175.510 0.077 0.000 1.016 282 N CA 1.135 54.223 53.050 0.063 0.000 0.863 282 N CB -0.153 38.363 38.487 0.048 0.000 0.983 282 N HN 0.161 nan 8.380 nan 0.000 0.429 283 D N 0.664 121.150 120.400 0.142 0.000 2.370 283 D HA 0.078 4.724 4.640 0.010 0.000 0.230 283 D C 0.114 176.357 176.300 -0.095 0.000 1.143 283 D CA 0.053 54.106 54.000 0.088 0.000 0.834 283 D CB 0.113 41.062 40.800 0.248 0.000 0.944 283 D HN 0.203 nan 8.370 nan 0.000 0.504 284 K N -0.643 119.732 120.400 -0.042 0.000 3.341 284 K HA -0.206 4.120 4.320 0.010 0.000 0.305 284 K C -0.080 176.421 176.600 -0.164 0.000 1.270 284 K CA 0.321 56.547 56.287 -0.101 0.000 0.897 284 K CB -1.879 30.541 32.500 -0.134 0.000 1.264 284 K HN 0.182 nan 8.250 nan 0.000 0.468 285 F N 1.069 120.994 119.950 -0.041 0.000 2.444 285 F HA 0.079 4.611 4.527 0.009 0.000 0.331 285 F C 1.482 177.260 175.800 -0.036 0.000 1.167 285 F CA 0.181 58.138 58.000 -0.070 0.000 1.262 285 F CB 0.753 39.693 39.000 -0.101 0.000 1.196 285 F HN -0.199 nan 8.300 nan 0.000 0.583 286 T N 2.770 117.436 114.554 0.187 0.000 2.770 286 T HA 0.510 4.866 4.350 0.010 0.000 0.297 286 T C -0.636 174.138 174.700 0.124 0.000 0.997 286 T CA -0.601 61.568 62.100 0.116 0.000 0.949 286 T CB 0.744 69.659 68.868 0.078 0.000 0.941 286 T HN 0.525 nan 8.240 nan 0.000 0.457 287 V N 1.287 121.255 119.914 0.089 0.000 2.962 287 V HA 0.905 5.030 4.120 0.010 0.000 0.313 287 V C -0.703 175.410 176.094 0.031 0.000 1.099 287 V CA -0.614 61.717 62.300 0.051 0.000 0.971 287 V CB 2.508 34.326 31.823 -0.008 0.000 1.028 287 V HN 0.708 nan 8.190 nan 0.000 0.430 288 S N 3.017 118.716 115.700 -0.002 0.000 2.482 288 S HA 0.916 5.392 4.470 0.010 0.000 0.303 288 S C -0.152 174.390 174.600 -0.097 0.000 1.091 288 S CA -0.094 58.085 58.200 -0.035 0.000 1.057 288 S CB 1.526 64.707 63.200 -0.031 0.000 1.031 288 S HN 1.584 nan 8.310 nan 0.000 0.485 289 A N 3.070 125.859 122.820 -0.053 0.000 2.342 289 A HA 0.890 5.216 4.320 0.010 0.000 0.323 289 A C -0.395 177.159 177.584 -0.050 0.000 1.125 289 A CA -0.857 51.167 52.037 -0.022 0.000 0.785 289 A CB 0.469 19.521 19.000 0.086 0.000 1.221 289 A HN 0.909 nan 8.150 nan 0.000 0.463 290 I N -0.470 120.063 120.570 -0.062 0.000 2.730 290 I HA 0.936 5.112 4.170 0.010 0.000 0.298 290 I C -1.054 175.060 176.117 -0.006 0.000 1.089 290 I CA -1.069 60.126 61.300 -0.176 0.000 1.041 290 I CB 2.127 40.019 38.000 -0.180 0.000 1.235 290 I HN 0.814 nan 8.210 nan 0.000 0.423 291 Y N 1.072 121.353 120.300 -0.031 0.000 2.744 291 Y HA 0.540 5.098 4.550 0.014 0.000 0.330 291 Y C 0.566 176.463 175.900 -0.004 0.000 1.263 291 Y CA -1.039 57.053 58.100 -0.012 0.000 1.065 291 Y CB 0.570 39.021 38.460 -0.015 0.000 1.306 291 Y HN 0.446 nan 8.280 nan 0.000 0.459 292 S N 0.030 115.834 115.700 0.175 0.000 2.355 292 S HA -0.158 4.318 4.470 0.010 0.000 0.222 292 S C 0.960 175.593 174.600 0.056 0.000 1.031 292 S CA 1.656 59.903 58.200 0.079 0.000 0.993 292 S CB -0.392 62.859 63.200 0.084 0.000 0.859 292 S HN 0.769 nan 8.310 nan 0.000 0.453 293 D N 1.242 121.733 120.400 0.152 0.000 2.351 293 D HA 0.011 4.657 4.640 0.010 0.000 0.216 293 D C 0.430 176.748 176.300 0.029 0.000 0.968 293 D CA 0.372 54.439 54.000 0.112 0.000 0.899 293 D CB -0.301 40.607 40.800 0.180 0.000 0.907 293 D HN 0.352 nan 8.370 nan 0.000 0.514 294 L N 1.334 122.497 121.223 -0.099 0.000 2.439 294 L HA 0.151 4.496 4.340 0.010 0.000 0.269 294 L C -1.950 174.869 176.870 -0.085 0.000 1.179 294 L CA -1.632 53.114 54.840 -0.158 0.000 0.828 294 L CB -0.001 41.848 42.059 -0.349 0.000 1.106 294 L HN -0.296 nan 8.230 nan 0.000 0.467 295 P HA -0.028 nan 4.420 nan 0.000 0.266 295 P C -0.020 177.254 177.300 -0.044 0.000 1.195 295 P CA -0.139 62.939 63.100 -0.036 0.000 0.768 295 P CB 0.622 32.307 31.700 -0.025 0.000 0.838 296 Q N 2.624 122.408 119.800 -0.027 0.000 2.248 296 Q HA -0.257 4.089 4.340 0.010 0.000 0.208 296 Q C 1.569 177.557 176.000 -0.020 0.000 0.984 296 Q CA 1.959 57.748 55.803 -0.023 0.000 0.875 296 Q CB -0.391 28.342 28.738 -0.007 0.000 0.910 296 Q HN 0.484 nan 8.270 nan 0.000 0.433 297 Q N -0.733 119.058 119.800 -0.015 0.000 2.123 297 Q HA -0.156 4.190 4.340 0.010 0.000 0.199 297 Q C 1.842 177.829 176.000 -0.021 0.000 0.966 297 Q CA 1.292 57.089 55.803 -0.010 0.000 0.845 297 Q CB -0.076 28.660 28.738 -0.003 0.000 0.907 297 Q HN 0.354 nan 8.270 nan 0.000 0.439 298 E N 1.473 121.650 120.200 -0.037 0.000 2.047 298 E HA -0.162 4.194 4.350 0.010 0.000 0.191 298 E C 1.790 178.350 176.600 -0.067 0.000 0.987 298 E CA 1.356 57.724 56.400 -0.052 0.000 0.799 298 E CB 0.086 29.742 29.700 -0.073 0.000 0.752 298 E HN 0.195 nan 8.360 nan 0.000 0.449 299 R N 0.417 120.867 120.500 -0.083 0.000 2.083 299 R HA -0.135 4.211 4.340 0.010 0.000 0.237 299 R C 2.020 178.293 176.300 -0.045 0.000 1.137 299 R CA 1.553 57.601 56.100 -0.086 0.000 0.951 299 R CB -0.479 29.769 30.300 -0.087 0.000 0.851 299 R HN 0.264 nan 8.270 nan 0.000 0.434 300 D N -0.164 120.221 120.400 -0.025 0.000 2.133 300 D HA -0.142 4.504 4.640 0.010 0.000 0.195 300 D C 1.810 178.113 176.300 0.005 0.000 0.997 300 D CA 1.616 55.614 54.000 -0.003 0.000 0.840 300 D CB -0.385 40.418 40.800 0.005 0.000 0.947 300 D HN 0.212 nan 8.370 nan 0.000 0.452 301 T N 1.095 115.648 114.554 -0.002 0.000 2.770 301 T HA -0.051 4.304 4.350 0.010 0.000 0.263 301 T C 1.993 176.701 174.700 0.014 0.000 1.039 301 T CA 0.292 62.396 62.100 0.006 0.000 1.142 301 T CB 0.018 68.886 68.868 -0.001 0.000 0.868 301 T HN 0.067 nan 8.240 nan 0.000 0.435 302 I N 1.407 121.975 120.570 -0.004 0.000 2.163 302 I HA -0.175 4.001 4.170 0.010 0.000 0.243 302 I C 2.397 178.541 176.117 0.045 0.000 1.085 302 I CA 1.712 63.013 61.300 0.002 0.000 1.347 302 I CB -1.070 36.900 38.000 -0.050 0.000 1.044 302 I HN 0.346 nan 8.210 nan 0.000 0.408 303 M N 0.174 119.791 119.600 0.028 0.000 2.117 303 M HA -0.224 4.262 4.480 0.010 0.000 0.262 303 M C 2.360 178.747 176.300 0.146 0.000 1.065 303 M CA 1.705 57.051 55.300 0.077 0.000 1.114 303 M CB -0.439 32.181 32.600 0.035 0.000 1.361 303 M HN 0.154 nan 8.290 nan 0.000 0.408 304 K N 0.868 121.318 120.400 0.083 0.000 2.026 304 K HA -0.188 4.137 4.320 0.010 0.000 0.208 304 K C 1.640 178.277 176.600 0.061 0.000 1.048 304 K CA 1.661 57.986 56.287 0.064 0.000 0.929 304 K CB -0.056 32.464 32.500 0.034 0.000 0.713 304 K HN 0.338 nan 8.250 nan 0.000 0.439 305 E N -0.443 119.797 120.200 0.067 0.000 2.150 305 E HA -0.178 4.178 4.350 0.010 0.000 0.193 305 E C 1.766 178.413 176.600 0.078 0.000 0.985 305 E CA 1.137 57.570 56.400 0.055 0.000 0.814 305 E CB -0.139 29.591 29.700 0.050 0.000 0.752 305 E HN 0.385 nan 8.360 nan 0.000 0.466 306 F N 1.484 121.425 119.950 -0.014 0.000 2.163 306 F HA -0.047 4.484 4.527 0.007 0.000 0.297 306 F C 1.971 177.766 175.800 -0.007 0.000 1.094 306 F CA 1.137 59.130 58.000 -0.012 0.000 1.290 306 F CB 0.125 39.113 39.000 -0.020 0.000 1.017 306 F HN -0.247 nan 8.300 nan 0.000 0.483 307 R N 0.027 120.533 120.500 0.010 0.000 2.285 307 R HA -0.070 4.276 4.340 0.010 0.000 0.213 307 R C 2.005 178.219 176.300 -0.142 0.000 1.068 307 R CA 1.070 57.110 56.100 -0.099 0.000 1.004 307 R CB -0.508 29.836 30.300 0.074 0.000 0.873 307 R HN 0.432 nan 8.270 nan 0.000 0.467 308 S N -1.401 114.229 115.700 -0.118 0.000 2.540 308 S HA 0.171 4.647 4.470 0.010 0.000 0.218 308 S C 1.222 175.750 174.600 -0.120 0.000 0.977 308 S CA 0.303 58.445 58.200 -0.097 0.000 0.918 308 S CB 1.035 64.202 63.200 -0.055 0.000 0.806 308 S HN 0.412 nan 8.310 nan 0.000 0.496 309 G N 0.633 109.319 108.800 -0.189 0.000 2.159 309 G HA2 -0.260 3.705 3.960 0.010 0.000 0.227 309 G HA3 -0.260 3.705 3.960 0.010 0.000 0.227 309 G C 0.889 175.727 174.900 -0.103 0.000 0.986 309 G CA 0.338 45.334 45.100 -0.174 0.000 0.651 309 G HN 0.507 nan 8.290 nan 0.000 0.523 310 S N 0.113 115.773 115.700 -0.065 0.000 2.338 310 S HA 0.133 4.609 4.470 0.010 0.000 0.218 310 S C 1.809 176.415 174.600 0.011 0.000 1.032 310 S CA 1.465 59.657 58.200 -0.014 0.000 0.999 310 S CB -0.180 63.026 63.200 0.010 0.000 0.905 310 S HN 1.548 nan 8.310 nan 0.000 0.439 311 S N 0.377 116.108 115.700 0.052 0.000 2.713 311 S HA 0.545 5.021 4.470 0.010 0.000 0.283 311 S C 0.297 174.950 174.600 0.088 0.000 1.161 311 S CA -0.904 57.365 58.200 0.115 0.000 0.999 311 S CB 1.440 64.768 63.200 0.214 0.000 1.039 311 S HN 0.274 nan 8.310 nan 0.000 0.548 312 R N -0.623 119.968 120.500 0.152 0.000 2.509 312 R HA 0.459 4.805 4.340 0.010 0.000 0.297 312 R C -0.589 175.892 176.300 0.302 0.000 0.951 312 R CA 0.123 56.312 56.100 0.149 0.000 1.103 312 R CB 0.230 30.599 30.300 0.115 0.000 1.283 312 R HN 0.587 nan 8.270 nan 0.000 0.534 313 I N 1.467 122.223 120.570 0.309 0.000 2.533 313 I HA 0.292 4.468 4.170 0.010 0.000 0.290 313 I C -1.373 174.768 176.117 0.040 0.000 1.056 313 I CA -1.234 60.186 61.300 0.200 0.000 1.057 313 I CB 2.517 40.517 38.000 0.000 0.000 1.240 313 I HN -0.147 nan 8.210 nan 0.000 0.423 314 L N 7.718 128.783 121.223 -0.264 0.000 2.325 314 L HA 0.628 4.973 4.340 0.010 0.000 0.281 314 L C -1.001 175.609 176.870 -0.434 0.000 1.004 314 L CA -0.035 54.466 54.840 -0.565 0.000 0.823 314 L CB 1.236 42.521 42.059 -1.290 0.000 1.236 314 L HN 0.411 nan 8.230 nan 0.000 0.415 315 I N 4.102 124.478 120.570 -0.325 0.000 2.359 315 I HA 0.585 4.760 4.170 0.010 0.000 0.294 315 I C 0.083 176.031 176.117 -0.282 0.000 0.987 315 I CA -0.157 60.961 61.300 -0.303 0.000 1.225 315 I CB 1.749 39.624 38.000 -0.209 0.000 1.366 315 I HN 0.674 nan 8.210 nan 0.000 0.466 316 S N 3.482 118.979 115.700 -0.339 0.000 2.546 316 S HA 0.605 5.081 4.470 0.010 0.000 0.274 316 S C -0.223 174.395 174.600 0.029 0.000 1.121 316 S CA -0.627 57.458 58.200 -0.192 0.000 0.887 316 S CB 1.465 64.476 63.200 -0.315 0.000 1.094 316 S HN 0.744 nan 8.310 nan 0.000 0.474 317 T N 1.134 115.767 114.554 0.133 0.000 2.771 317 T HA 0.386 4.742 4.350 0.010 0.000 0.290 317 T C 0.452 175.315 174.700 0.272 0.000 1.005 317 T CA -0.024 62.194 62.100 0.195 0.000 0.944 317 T CB 0.200 69.160 68.868 0.153 0.000 1.147 317 T HN 0.537 nan 8.240 nan 0.000 0.534 318 D N -0.747 119.767 120.400 0.190 0.000 2.338 318 D HA 0.110 4.756 4.640 0.010 0.000 0.224 318 D C 2.144 178.495 176.300 0.084 0.000 0.967 318 D CA 0.228 54.307 54.000 0.131 0.000 0.896 318 D CB -0.386 40.460 40.800 0.077 0.000 1.028 318 D HN 0.399 nan 8.370 nan 0.000 0.493 319 L N 0.498 121.766 121.223 0.074 0.000 2.151 319 L HA -0.170 4.176 4.340 0.010 0.000 0.215 319 L C 1.552 178.442 176.870 0.033 0.000 1.084 319 L CA 1.306 56.174 54.840 0.046 0.000 0.764 319 L CB -0.778 41.311 42.059 0.050 0.000 0.891 319 L HN 0.195 nan 8.230 nan 0.000 0.435 320 L N -4.647 116.612 121.223 0.060 0.000 3.100 320 L HA 0.632 4.978 4.340 0.010 0.000 0.259 320 L C 1.258 178.187 176.870 0.098 0.000 1.316 320 L CA -0.090 54.779 54.840 0.049 0.000 0.992 320 L CB -0.104 41.977 42.059 0.036 0.000 1.390 320 L HN -0.074 nan 8.230 nan 0.000 0.550 321 A N -0.100 122.771 122.820 0.086 0.000 2.238 321 A HA 0.179 4.505 4.320 0.010 0.000 0.208 321 A C 2.238 179.828 177.584 0.010 0.000 1.177 321 A CA 0.359 52.444 52.037 0.081 0.000 0.804 321 A CB -0.105 18.847 19.000 -0.080 0.000 0.823 321 A HN 0.502 nan 8.150 nan 0.000 0.482 322 R N -0.836 119.634 120.500 -0.050 0.000 2.105 322 R HA 0.116 4.462 4.340 0.010 0.000 0.214 322 R C 2.108 178.376 176.300 -0.052 0.000 1.091 322 R CA 1.194 57.215 56.100 -0.133 0.000 1.007 322 R CB -0.583 29.599 30.300 -0.198 0.000 0.912 322 R HN 0.371 nan 8.270 nan 0.000 0.450 323 G N -0.032 108.758 108.800 -0.017 0.000 2.985 323 G HA2 0.056 4.022 3.960 0.010 0.000 0.209 323 G HA3 0.056 4.022 3.960 0.010 0.000 0.209 323 G C 0.428 175.341 174.900 0.022 0.000 1.165 323 G CA -0.271 44.829 45.100 0.000 0.000 0.776 323 G HN 0.165 nan 8.290 nan 0.000 0.541 324 I N 0.319 120.914 120.570 0.042 0.000 2.720 324 I HA 0.220 4.396 4.170 0.010 0.000 0.287 324 I C -0.827 175.331 176.117 0.067 0.000 1.090 324 I CA -0.610 60.729 61.300 0.064 0.000 1.384 324 I CB 1.413 39.488 38.000 0.125 0.000 1.420 324 I HN -0.127 nan 8.210 nan 0.000 0.575 325 D N 5.750 126.192 120.400 0.070 0.000 2.460 325 D HA 0.178 4.824 4.640 0.010 0.000 0.232 325 D C -0.474 175.880 176.300 0.091 0.000 1.079 325 D CA -0.441 53.603 54.000 0.073 0.000 0.864 325 D CB 1.090 41.932 40.800 0.069 0.000 1.048 325 D HN 0.213 nan 8.370 nan 0.000 0.523 326 V N 3.465 123.431 119.914 0.087 0.000 2.157 326 V HA 0.149 4.275 4.120 0.010 0.000 0.241 326 V C 0.977 177.119 176.094 0.081 0.000 1.349 326 V CA -0.430 61.925 62.300 0.092 0.000 1.319 326 V CB -1.231 30.637 31.823 0.074 0.000 1.421 326 V HN 0.525 nan 8.190 nan 0.000 0.501 327 Q N 2.504 122.362 119.800 0.097 0.000 2.713 327 Q HA 0.131 4.477 4.340 0.010 0.000 0.200 327 Q C 0.745 176.786 176.000 0.068 0.000 1.194 327 Q CA -0.027 55.824 55.803 0.079 0.000 1.240 327 Q CB 0.057 28.847 28.738 0.086 0.000 1.902 327 Q HN 0.492 nan 8.270 nan 0.000 0.655 328 Q N -0.067 119.765 119.800 0.054 0.000 2.452 328 Q HA 0.110 4.456 4.340 0.010 0.000 0.214 328 Q C -0.297 175.734 176.000 0.051 0.000 0.966 328 Q CA 0.029 55.857 55.803 0.042 0.000 0.964 328 Q CB -0.211 28.543 28.738 0.026 0.000 0.992 328 Q HN 0.349 nan 8.270 nan 0.000 0.517 329 V N 2.536 122.499 119.914 0.081 0.000 2.452 329 V HA -0.123 4.003 4.120 0.010 0.000 0.286 329 V C 1.819 177.961 176.094 0.081 0.000 0.995 329 V CA 0.767 63.130 62.300 0.104 0.000 1.116 329 V CB 0.254 32.179 31.823 0.171 0.000 0.954 329 V HN 0.406 nan 8.190 nan 0.000 0.473 330 S N 4.931 120.671 115.700 0.068 0.000 2.356 330 S HA -0.076 4.399 4.470 0.010 0.000 0.223 330 S C 0.543 175.180 174.600 0.062 0.000 1.032 330 S CA 0.697 58.931 58.200 0.057 0.000 1.005 330 S CB -0.156 63.073 63.200 0.050 0.000 0.867 330 S HN 0.533 nan 8.310 nan 0.000 0.449 331 L N 1.725 122.992 121.223 0.073 0.000 2.333 331 L HA 0.717 5.063 4.340 0.010 0.000 0.280 331 L C -1.355 175.561 176.870 0.077 0.000 1.004 331 L CA -0.695 54.185 54.840 0.067 0.000 0.820 331 L CB 2.059 44.143 42.059 0.041 0.000 1.247 331 L HN 0.088 nan 8.230 nan 0.000 0.416 332 V N 6.732 126.694 119.914 0.080 0.000 2.483 332 V HA 0.495 4.621 4.120 0.010 0.000 0.297 332 V C -0.247 175.905 176.094 0.097 0.000 1.027 332 V CA -0.382 61.981 62.300 0.104 0.000 0.855 332 V CB 1.734 33.641 31.823 0.140 0.000 0.995 332 V HN 0.605 nan 8.190 nan 0.000 0.424 333 I N 4.433 125.045 120.570 0.070 0.000 2.382 333 I HA 0.389 4.565 4.170 0.010 0.000 0.285 333 I C -0.057 176.082 176.117 0.037 0.000 1.007 333 I CA -0.494 60.800 61.300 -0.009 0.000 1.142 333 I CB 1.465 39.385 38.000 -0.134 0.000 1.289 333 I HN 0.494 nan 8.210 nan 0.000 0.453 334 N N 5.914 124.658 118.700 0.072 0.000 2.549 334 N HA -0.012 4.733 4.740 0.010 0.000 0.267 334 N C 0.682 176.198 175.510 0.009 0.000 1.182 334 N CA 0.127 53.255 53.050 0.130 0.000 1.019 334 N CB 0.204 38.800 38.487 0.183 0.000 1.380 334 N HN 0.567 nan 8.380 nan 0.000 0.505 335 Y N 0.990 121.191 120.300 -0.164 0.000 2.224 335 Y HA -0.130 4.426 4.550 0.011 0.000 0.289 335 Y C 0.307 176.242 175.900 0.059 0.000 1.146 335 Y CA 1.237 59.216 58.100 -0.201 0.000 1.182 335 Y CB 0.450 38.836 38.460 -0.124 0.000 0.983 335 Y HN 0.276 nan 8.280 nan 0.000 0.524 336 D N -0.155 120.397 120.400 0.253 0.000 2.228 336 D HA 0.249 4.895 4.640 0.010 0.000 0.247 336 D C -1.397 174.983 176.300 0.134 0.000 0.995 336 D CA -0.455 53.653 54.000 0.179 0.000 0.903 336 D CB 1.980 42.895 40.800 0.191 0.000 1.205 336 D HN -0.016 nan 8.370 nan 0.000 0.459 337 L N 2.800 124.079 121.223 0.093 0.000 2.292 337 L HA 0.356 4.702 4.340 0.010 0.000 0.284 337 L C -2.278 174.618 176.870 0.042 0.000 1.065 337 L CA -1.671 53.203 54.840 0.057 0.000 0.806 337 L CB 1.157 43.228 42.059 0.021 0.000 1.175 337 L HN 0.111 nan 8.230 nan 0.000 0.431 338 P HA 0.018 nan 4.420 nan 0.000 0.257 338 P C 0.095 177.394 177.300 -0.003 0.000 1.189 338 P CA 0.225 63.340 63.100 0.025 0.000 0.780 338 P CB 0.670 32.390 31.700 0.034 0.000 0.772 339 A N 3.974 126.799 122.820 0.008 0.000 1.948 339 A HA -0.203 4.123 4.320 0.010 0.000 0.220 339 A C 1.244 178.811 177.584 -0.028 0.000 1.177 339 A CA 1.432 53.466 52.037 -0.005 0.000 0.636 339 A CB -0.775 18.229 19.000 0.008 0.000 0.815 339 A HN 0.559 nan 8.150 nan 0.000 0.449 340 N N -0.630 118.054 118.700 -0.028 0.000 2.422 340 N HA 0.295 5.041 4.740 0.010 0.000 0.266 340 N C 0.394 175.841 175.510 -0.104 0.000 1.007 340 N CA -0.325 52.690 53.050 -0.057 0.000 0.941 340 N CB 1.164 39.634 38.487 -0.028 0.000 1.115 340 N HN 0.045 nan 8.380 nan 0.000 0.492 341 K N 1.819 122.094 120.400 -0.208 0.000 2.127 341 K HA -0.142 4.183 4.320 0.010 0.000 0.208 341 K C 1.138 177.503 176.600 -0.391 0.000 1.047 341 K CA 1.396 57.457 56.287 -0.377 0.000 0.927 341 K CB 0.075 32.158 32.500 -0.696 0.000 0.716 341 K HN 0.607 nan 8.250 nan 0.000 0.450 342 E N 0.621 120.625 120.200 -0.327 0.000 2.204 342 E HA -0.126 4.229 4.350 0.010 0.000 0.195 342 E C 0.797 177.372 176.600 -0.042 0.000 0.990 342 E CA 0.813 57.107 56.400 -0.176 0.000 0.821 342 E CB -0.228 29.452 29.700 -0.033 0.000 0.750 342 E HN 0.401 nan 8.360 nan 0.000 0.477 343 N N -0.054 118.658 118.700 0.021 0.000 2.322 343 N HA -0.058 4.687 4.740 0.010 0.000 0.194 343 N C 1.235 176.735 175.510 -0.017 0.000 1.126 343 N CA 0.043 53.142 53.050 0.081 0.000 0.845 343 N CB -0.000 38.543 38.487 0.093 0.000 0.976 343 N HN 0.221 nan 8.380 nan 0.000 0.475 344 Y N 2.067 122.301 120.300 -0.110 0.000 2.314 344 Y HA 0.018 4.574 4.550 0.010 0.000 0.293 344 Y C 1.939 177.672 175.900 -0.279 0.000 1.129 344 Y CA 1.028 59.029 58.100 -0.165 0.000 1.201 344 Y CB -0.135 38.278 38.460 -0.079 0.000 0.999 344 Y HN -0.029 nan 8.280 nan 0.000 0.541 345 I N -1.466 118.896 120.570 -0.347 0.000 2.394 345 I HA -0.252 3.924 4.170 0.010 0.000 0.251 345 I C 1.663 177.560 176.117 -0.366 0.000 1.136 345 I CA 1.644 62.675 61.300 -0.448 0.000 1.425 345 I CB -0.793 37.051 38.000 -0.260 0.000 1.079 345 I HN 0.181 nan 8.210 nan 0.000 0.425 346 H N 0.515 119.489 119.070 -0.160 0.000 2.512 346 H HA 0.128 4.690 4.556 0.011 0.000 0.279 346 H C 2.290 177.466 175.328 -0.254 0.000 0.999 346 H CA 0.386 56.344 56.048 -0.149 0.000 1.283 346 H CB 0.178 29.880 29.762 -0.100 0.000 1.421 346 H HN 0.227 nan 8.280 nan 0.000 0.554 347 R N 0.697 120.998 120.500 -0.331 0.000 2.080 347 R HA 0.091 4.436 4.340 0.010 0.000 0.222 347 R C 0.753 176.869 176.300 -0.308 0.000 1.107 347 R CA 1.163 56.903 56.100 -0.600 0.000 0.980 347 R CB 0.308 30.093 30.300 -0.859 0.000 0.879 347 R HN 0.326 nan 8.270 nan 0.000 0.439 348 I N -2.561 117.780 120.570 -0.381 0.000 2.944 348 I HA 0.481 4.656 4.170 0.010 0.000 0.334 348 I C -0.361 175.578 176.117 -0.296 0.000 1.420 348 I CA -0.728 60.386 61.300 -0.309 0.000 0.856 348 I CB 1.524 39.286 38.000 -0.397 0.000 2.091 348 I HN -0.107 nan 8.210 nan 0.000 0.571 349 G N 0.957 109.638 108.800 -0.197 0.000 2.453 349 G HA2 0.828 4.793 3.960 0.010 0.000 0.323 349 G HA3 0.828 4.793 3.960 0.010 0.000 0.323 349 G C -0.513 174.346 174.900 -0.069 0.000 1.198 349 G CA -0.494 44.517 45.100 -0.149 0.000 0.959 349 G HN 0.635 nan 8.290 nan 0.000 0.482 358 G N -0.713 108.090 108.800 0.004 0.000 2.485 358 G HA2 0.630 4.596 3.960 0.010 0.000 0.182 358 G HA3 0.630 4.596 3.960 0.010 0.000 0.182 358 G C -1.682 173.232 174.900 0.022 0.000 1.172 358 G CA 0.440 45.552 45.100 0.020 0.000 0.996 358 G HN 1.544 nan 8.290 nan 0.000 0.496 359 V N 0.366 120.302 119.914 0.036 0.000 2.711 359 V HA 0.732 4.858 4.120 0.010 0.000 0.304 359 V C -0.304 175.827 176.094 0.061 0.000 1.097 359 V CA -0.136 62.200 62.300 0.059 0.000 0.906 359 V CB 1.412 33.316 31.823 0.134 0.000 1.015 359 V HN 1.719 nan 8.190 nan 0.000 0.427 360 A N 6.009 128.854 122.820 0.041 0.000 2.304 360 A HA 0.925 5.250 4.320 0.010 0.000 0.314 360 A C -0.878 176.802 177.584 0.160 0.000 1.187 360 A CA -0.403 51.677 52.037 0.072 0.000 0.810 360 A CB 0.679 19.686 19.000 0.011 0.000 1.183 360 A HN 0.770 nan 8.150 nan 0.000 0.487 361 I N 3.529 124.212 120.570 0.189 0.000 2.410 361 I HA 0.247 4.422 4.170 0.010 0.000 0.286 361 I C -0.789 175.474 176.117 0.244 0.000 1.009 361 I CA -0.698 60.758 61.300 0.260 0.000 1.111 361 I CB 1.668 39.814 38.000 0.244 0.000 1.262 361 I HN 0.574 nan 8.210 nan 0.000 0.443 362 N N 5.914 124.806 118.700 0.320 0.000 2.473 362 N HA 0.422 5.167 4.740 0.010 0.000 0.291 362 N C -0.976 174.844 175.510 0.515 0.000 1.083 362 N CA -0.419 52.815 53.050 0.308 0.000 0.951 362 N CB 1.467 40.098 38.487 0.240 0.000 1.164 362 N HN 0.223 nan 8.380 nan 0.000 0.480 363 F N 0.850 120.852 119.950 0.088 0.000 2.405 363 F HA 0.307 4.840 4.527 0.011 0.000 0.355 363 F C 0.486 176.301 175.800 0.024 0.000 1.121 363 F CA -1.186 56.830 58.000 0.026 0.000 1.112 363 F CB 0.846 39.787 39.000 -0.098 0.000 1.126 363 F HN -0.024 nan 8.300 nan 0.000 0.481 364 V N 4.866 124.894 119.914 0.191 0.000 2.487 364 V HA 0.647 4.773 4.120 0.010 0.000 0.298 364 V C -0.142 175.988 176.094 0.060 0.000 1.028 364 V CA -0.283 62.080 62.300 0.105 0.000 0.860 364 V CB 1.755 33.632 31.823 0.089 0.000 0.991 364 V HN 0.909 nan 8.190 nan 0.000 0.427 365 T N 2.922 117.502 114.554 0.043 0.000 2.884 365 T HA 0.346 4.702 4.350 0.010 0.000 0.277 365 T C 1.039 175.756 174.700 0.028 0.000 0.976 365 T CA -0.400 61.721 62.100 0.037 0.000 0.956 365 T CB 0.936 69.827 68.868 0.039 0.000 1.113 365 T HN 0.578 nan 8.240 nan 0.000 0.554 366 N N 1.046 119.764 118.700 0.030 0.000 2.149 366 N HA -0.139 4.607 4.740 0.010 0.000 0.188 366 N C 1.773 177.289 175.510 0.010 0.000 1.019 366 N CA 1.891 54.953 53.050 0.020 0.000 0.857 366 N CB -0.367 38.135 38.487 0.025 0.000 0.997 366 N HN 0.905 nan 8.380 nan 0.000 0.426 367 E N -0.084 120.124 120.200 0.012 0.000 2.285 367 E HA -0.053 4.303 4.350 0.010 0.000 0.194 367 E C 0.467 177.066 176.600 -0.002 0.000 0.997 367 E CA 0.722 57.125 56.400 0.005 0.000 0.845 367 E CB -0.052 29.653 29.700 0.009 0.000 0.782 367 E HN 0.129 nan 8.360 nan 0.000 0.491 368 D N 0.963 121.364 120.400 0.001 0.000 2.347 368 D HA -0.046 4.600 4.640 0.010 0.000 0.215 368 D C 1.906 178.186 176.300 -0.033 0.000 0.976 368 D CA 0.345 54.340 54.000 -0.008 0.000 0.884 368 D CB 0.309 41.114 40.800 0.009 0.000 0.915 368 D HN 0.099 nan 8.370 nan 0.000 0.526 369 V N 0.721 120.614 119.914 -0.034 0.000 2.295 369 V HA -0.171 3.955 4.120 0.010 0.000 0.246 369 V C 2.564 178.619 176.094 -0.066 0.000 1.049 369 V CA 2.044 64.307 62.300 -0.061 0.000 1.024 369 V CB -0.987 30.808 31.823 -0.046 0.000 0.648 369 V HN 0.250 nan 8.190 nan 0.000 0.447 370 G N -0.629 108.145 108.800 -0.044 0.000 2.422 370 G HA2 -0.107 3.859 3.960 0.010 0.000 0.218 370 G HA3 -0.107 3.859 3.960 0.010 0.000 0.218 370 G C 1.704 176.576 174.900 -0.046 0.000 1.140 370 G CA 0.921 45.997 45.100 -0.040 0.000 0.775 370 G HN 0.611 nan 8.290 nan 0.000 0.545 371 A N 0.373 123.164 122.820 -0.049 0.000 1.929 371 A HA 0.161 4.487 4.320 0.010 0.000 0.216 371 A C 2.230 179.764 177.584 -0.085 0.000 1.176 371 A CA 1.535 53.537 52.037 -0.057 0.000 0.628 371 A CB -0.279 18.693 19.000 -0.047 0.000 0.816 371 A HN 0.388 nan 8.150 nan 0.000 0.444 372 M N -1.146 118.394 119.600 -0.100 0.000 2.562 372 M HA -0.014 4.471 4.480 0.010 0.000 0.257 372 M C 1.534 177.757 176.300 -0.129 0.000 1.099 372 M CA 0.611 55.825 55.300 -0.143 0.000 1.099 372 M CB -0.023 32.472 32.600 -0.176 0.000 1.427 372 M HN 0.212 nan 8.290 nan 0.000 0.489 373 R N 0.356 120.800 120.500 -0.093 0.000 2.119 373 R HA -0.002 4.344 4.340 0.010 0.000 0.222 373 R C 1.729 178.009 176.300 -0.033 0.000 1.088 373 R CA 0.753 56.815 56.100 -0.064 0.000 0.984 373 R CB -0.646 29.624 30.300 -0.050 0.000 0.884 373 R HN 0.421 nan 8.270 nan 0.000 0.447 374 E N 1.284 121.462 120.200 -0.036 0.000 2.031 374 E HA -0.118 4.238 4.350 0.010 0.000 0.193 374 E C 2.239 178.853 176.600 0.024 0.000 0.994 374 E CA 0.955 57.349 56.400 -0.010 0.000 0.800 374 E CB -0.358 29.318 29.700 -0.041 0.000 0.752 374 E HN 0.282 nan 8.360 nan 0.000 0.447 375 L N 0.778 121.985 121.223 -0.026 0.000 2.083 375 L HA -0.187 4.158 4.340 0.010 0.000 0.209 375 L C 2.555 179.507 176.870 0.136 0.000 1.083 375 L CA 1.194 56.057 54.840 0.040 0.000 0.752 375 L CB -0.584 41.333 42.059 -0.237 0.000 0.899 375 L HN 0.099 nan 8.230 nan 0.000 0.433 376 E N 0.990 121.208 120.200 0.030 0.000 2.086 376 E HA -0.225 4.131 4.350 0.010 0.000 0.200 376 E C 1.937 178.586 176.600 0.082 0.000 1.012 376 E CA 1.616 58.040 56.400 0.040 0.000 0.812 376 E CB 0.131 29.822 29.700 -0.014 0.000 0.743 376 E HN 0.244 nan 8.360 nan 0.000 0.453 377 K N -1.093 119.348 120.400 0.069 0.000 2.354 377 K HA 0.058 4.383 4.320 0.010 0.000 0.194 377 K C 1.871 178.487 176.600 0.026 0.000 1.045 377 K CA 0.109 56.421 56.287 0.042 0.000 1.026 377 K CB -0.313 32.197 32.500 0.016 0.000 0.866 377 K HN 0.172 nan 8.250 nan 0.000 0.530 378 F N 0.718 120.603 119.950 -0.109 0.000 2.186 378 F HA -0.158 4.375 4.527 0.010 0.000 0.299 378 F C 1.192 176.757 175.800 -0.391 0.000 1.090 378 F CA 1.467 59.298 58.000 -0.282 0.000 1.307 378 F CB 0.154 38.904 39.000 -0.417 0.000 1.019 378 F HN -0.078 nan 8.300 nan 0.000 0.489 379 Y N -0.503 119.899 120.300 0.169 0.000 2.458 379 Y HA 0.277 4.832 4.550 0.009 0.000 0.256 379 Y C 1.295 177.209 175.900 0.023 0.000 1.159 379 Y CA 0.138 58.292 58.100 0.091 0.000 1.261 379 Y CB -0.460 38.106 38.460 0.176 0.000 1.119 379 Y HN -0.169 nan 8.280 nan 0.000 0.524 380 S N 1.041 116.808 115.700 0.112 0.000 3.447 380 S HA -0.203 4.272 4.470 0.010 0.000 0.371 380 S C 0.246 174.905 174.600 0.099 0.000 0.951 380 S CA 1.179 59.420 58.200 0.069 0.000 1.269 380 S CB -1.214 61.996 63.200 0.018 0.000 0.919 380 S HN 0.522 nan 8.310 nan 0.000 0.516 381 T N 0.481 115.118 114.554 0.138 0.000 2.930 381 T HA 0.588 4.944 4.350 0.010 0.000 0.290 381 T C -0.763 173.983 174.700 0.076 0.000 1.052 381 T CA -0.552 61.614 62.100 0.110 0.000 1.017 381 T CB 1.640 70.593 68.868 0.143 0.000 1.137 381 T HN 0.403 nan 8.240 nan 0.000 0.511 382 Q N 2.321 122.150 119.800 0.049 0.000 2.316 382 Q HA 0.615 4.960 4.340 0.010 0.000 0.264 382 Q C -1.193 174.831 176.000 0.039 0.000 0.987 382 Q CA -0.595 55.234 55.803 0.043 0.000 0.852 382 Q CB 1.039 29.799 28.738 0.037 0.000 1.287 382 Q HN 0.622 nan 8.270 nan 0.000 0.448 383 I N 3.722 124.338 120.570 0.076 0.000 2.668 383 I HA 0.219 4.395 4.170 0.010 0.000 0.276 383 I C -0.272 176.033 176.117 0.312 0.000 1.139 383 I CA -0.566 60.813 61.300 0.131 0.000 1.133 383 I CB 1.067 39.145 38.000 0.129 0.000 1.327 383 I HN 0.450 nan 8.210 nan 0.000 0.520 384 E N 3.885 124.243 120.200 0.263 0.000 2.404 384 E HA 0.054 4.409 4.350 0.010 0.000 0.261 384 E C 0.042 176.860 176.600 0.364 0.000 1.074 384 E CA 0.103 56.712 56.400 0.348 0.000 0.917 384 E CB 1.053 30.921 29.700 0.280 0.000 0.965 384 E HN 0.478 nan 8.360 nan 0.000 0.433 385 E N 1.478 121.710 120.200 0.053 0.000 2.413 385 E HA -0.034 4.322 4.350 0.010 0.000 0.263 385 E C -0.287 176.139 176.600 -0.290 0.000 1.015 385 E CA -0.551 55.468 56.400 -0.636 0.000 0.916 385 E CB 0.493 29.828 29.700 -0.609 0.000 0.947 385 E HN 0.163 nan 8.360 nan 0.000 0.440 386 L N 7.138 128.131 121.223 -0.384 0.000 2.615 386 L HA 0.103 4.449 4.340 0.010 0.000 0.271 386 L C -2.246 174.393 176.870 -0.384 0.000 1.183 386 L CA -0.686 53.884 54.840 -0.450 0.000 0.933 386 L CB 0.099 41.970 42.059 -0.313 0.000 1.199 386 L HN 0.443 nan 8.230 nan 0.000 0.487 387 P HA 0.202 nan 4.420 nan 0.000 0.275 387 P C 0.473 177.636 177.300 -0.227 0.000 1.228 387 P CA -0.261 62.679 63.100 -0.266 0.000 0.786 387 P CB 0.910 32.466 31.700 -0.240 0.000 0.927 388 S N 0.054 115.663 115.700 -0.152 0.000 2.440 388 S HA -0.171 4.305 4.470 0.010 0.000 0.238 388 S C 0.753 175.287 174.600 -0.110 0.000 1.010 388 S CA 0.914 59.042 58.200 -0.120 0.000 0.972 388 S CB -0.708 62.440 63.200 -0.086 0.000 0.774 388 S HN 0.499 nan 8.310 nan 0.000 0.501 389 D N 0.876 121.209 120.400 -0.113 0.000 2.441 389 D HA 0.445 5.091 4.640 0.010 0.000 0.221 389 D C 0.612 176.840 176.300 -0.120 0.000 1.156 389 D CA -0.437 53.509 54.000 -0.091 0.000 0.896 389 D CB 0.149 40.913 40.800 -0.061 0.000 1.028 389 D HN 0.547 nan 8.370 nan 0.000 0.509 390 I N 0.658 121.159 120.570 -0.115 0.000 4.738 390 I HA 0.295 4.471 4.170 0.010 0.000 0.315 390 I C 1.978 178.058 176.117 -0.061 0.000 1.214 390 I CA -0.438 60.789 61.300 -0.122 0.000 1.337 390 I CB -0.357 37.527 38.000 -0.194 0.000 1.433 390 I HN 0.191 nan 8.210 nan 0.000 0.472 391 A N 2.360 125.147 122.820 -0.054 0.000 2.104 391 A HA -0.245 4.081 4.320 0.010 0.000 0.223 391 A C 2.365 179.940 177.584 -0.015 0.000 1.164 391 A CA 3.131 55.151 52.037 -0.029 0.000 0.659 391 A CB -1.292 17.693 19.000 -0.025 0.000 0.808 391 A HN 0.705 nan 8.150 nan 0.000 0.465 392 T N -2.486 112.058 114.554 -0.017 0.000 2.755 392 T HA 0.230 4.586 4.350 0.010 0.000 0.251 392 T C 0.932 175.638 174.700 0.009 0.000 1.044 392 T CA 0.534 62.632 62.100 -0.004 0.000 1.154 392 T CB -0.621 68.244 68.868 -0.006 0.000 0.866 392 T HN 0.078 nan 8.240 nan 0.000 0.416 393 L N 0.000 121.231 121.223 0.013 0.000 2.949 393 L HA 0.000 4.346 4.340 0.010 0.000 0.249 393 L CA 0.000 54.868 54.840 0.046 0.000 0.813 393 L CB 0.000 42.107 42.059 0.080 0.000 0.961 393 L HN 0.000 nan 8.230 nan 0.000 0.502