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 2azk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSIIEFWLEA KATIDRLIEQ FLNSNRDWDL VDISSYILKD GKRFRGTLNM DATA SEQUENCE FFTVALGGDI KDSYGGALAI EILHSASLAL DDIVDLDATR RGDKAAWVVY DATA SEQUENCE GNRKVIFITN YLIPTALRII QTSYGDDALN TSIELEKDTS VGALRDMYDN DATA SEQUENCE SDYIRTIELK TGSLFKLSTV LSAYASKHYN TKQQMLDVGK YLGIIYQVID DATA SEQUENCE DFVDYKTKKV EEIDGSAKQL FKYYREGKLE EYVRSVYLEY KQKYDELISN DATA SEQUENCE IPFQSKYLSE IRSLPEFLAN GLLKEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.422 176.300 0.204 0.000 1.140 1 M CA 0.000 55.417 55.300 0.195 0.000 0.988 1 M CB 0.000 32.675 32.600 0.126 0.000 1.302 2 S N 2.213 118.001 115.700 0.148 0.000 2.563 2 S HA 0.184 4.639 4.470 -0.025 0.000 0.294 2 S C 0.966 175.666 174.600 0.167 0.000 1.279 2 S CA -0.339 57.934 58.200 0.122 0.000 1.069 2 S CB -0.068 63.177 63.200 0.075 0.000 0.828 2 S HN 0.513 nan 8.310 nan 0.000 0.497 3 I N 2.675 123.313 120.570 0.114 0.000 2.074 3 I HA -0.332 3.823 4.170 -0.025 0.000 0.238 3 I C 2.289 178.415 176.117 0.015 0.000 1.037 3 I CA 2.092 63.416 61.300 0.040 0.000 1.301 3 I CB -0.711 37.188 38.000 -0.169 0.000 1.016 3 I HN 0.721 nan 8.210 nan 0.000 0.400 4 I N 0.410 120.927 120.570 -0.088 0.000 2.236 4 I HA -0.323 3.832 4.170 -0.025 0.000 0.249 4 I C 2.581 178.774 176.117 0.127 0.000 1.102 4 I CA 1.744 63.001 61.300 -0.073 0.000 1.365 4 I CB -0.575 37.386 38.000 -0.065 0.000 1.051 4 I HN 0.349 nan 8.210 nan 0.000 0.420 5 E N 1.449 121.742 120.200 0.155 0.000 2.028 5 E HA -0.236 4.099 4.350 -0.025 0.000 0.190 5 E C 2.070 178.828 176.600 0.263 0.000 0.984 5 E CA 1.315 57.829 56.400 0.190 0.000 0.800 5 E CB -0.492 29.312 29.700 0.174 0.000 0.758 5 E HN 0.360 nan 8.360 nan 0.000 0.448 6 F N -0.067 119.988 119.950 0.174 0.000 2.091 6 F HA -0.158 4.354 4.527 -0.025 0.000 0.299 6 F C 1.951 177.894 175.800 0.237 0.000 1.103 6 F CA 2.053 60.181 58.000 0.213 0.000 1.228 6 F CB -0.781 38.401 39.000 0.304 0.000 0.984 6 F HN 0.274 nan 8.300 nan 0.000 0.477 7 W N 1.136 122.505 121.300 0.115 0.000 2.321 7 W HA -0.238 4.409 4.660 -0.022 0.000 0.306 7 W C 1.740 178.262 176.519 0.005 0.000 1.217 7 W CA 2.158 59.543 57.345 0.067 0.000 1.257 7 W CB -0.671 28.891 29.460 0.171 0.000 1.145 7 W HN 0.036 nan 8.180 nan 0.000 0.509 8 L N 0.623 121.805 121.223 -0.069 0.000 2.622 8 L HA -0.048 4.277 4.340 -0.025 0.000 0.233 8 L C 1.919 178.649 176.870 -0.234 0.000 1.156 8 L CA 0.797 55.472 54.840 -0.276 0.000 0.866 8 L CB -0.501 41.521 42.059 -0.061 0.000 0.980 8 L HN 0.045 nan 8.230 nan 0.000 0.448 9 E N -0.562 119.501 120.200 -0.227 0.000 2.421 9 E HA 0.140 4.475 4.350 -0.025 0.000 0.209 9 E C 2.051 178.478 176.600 -0.288 0.000 0.871 9 E CA 0.737 57.016 56.400 -0.202 0.000 1.064 9 E CB 0.469 30.103 29.700 -0.111 0.000 1.075 9 E HN 0.358 nan 8.360 nan 0.000 0.513 10 A N 1.935 124.488 122.820 -0.444 0.000 1.935 10 A HA -0.079 4.227 4.320 -0.025 0.000 0.214 10 A C 2.112 179.535 177.584 -0.269 0.000 1.178 10 A CA 1.203 53.004 52.037 -0.393 0.000 0.640 10 A CB -0.159 18.520 19.000 -0.535 0.000 0.825 10 A HN 0.031 nan 8.150 nan 0.000 0.447 11 K N 0.068 120.251 120.400 -0.361 0.000 2.026 11 K HA -0.083 4.222 4.320 -0.025 0.000 0.208 11 K C 2.118 178.545 176.600 -0.289 0.000 1.048 11 K CA 1.308 57.368 56.287 -0.379 0.000 0.929 11 K CB -0.349 31.700 32.500 -0.753 0.000 0.713 11 K HN 0.309 nan 8.250 nan 0.000 0.439 12 A N 0.507 123.156 122.820 -0.285 0.000 1.933 12 A HA -0.132 4.173 4.320 -0.025 0.000 0.218 12 A C 2.139 179.624 177.584 -0.165 0.000 1.175 12 A CA 2.166 54.083 52.037 -0.200 0.000 0.628 12 A CB -0.924 17.975 19.000 -0.169 0.000 0.814 12 A HN 0.473 nan 8.150 nan 0.000 0.444 13 T N 0.097 114.545 114.554 -0.177 0.000 2.857 13 T HA -0.010 4.325 4.350 -0.025 0.000 0.266 13 T C 1.753 176.327 174.700 -0.211 0.000 1.048 13 T CA 1.284 63.273 62.100 -0.185 0.000 1.139 13 T CB -0.335 68.427 68.868 -0.177 0.000 0.874 13 T HN 0.427 nan 8.240 nan 0.000 0.455 14 I N 1.389 121.849 120.570 -0.183 0.000 2.361 14 I HA -0.163 3.992 4.170 -0.025 0.000 0.251 14 I C 2.042 178.080 176.117 -0.133 0.000 1.133 14 I CA 1.072 62.280 61.300 -0.154 0.000 1.413 14 I CB -0.317 37.616 38.000 -0.112 0.000 1.073 14 I HN 0.134 nan 8.210 nan 0.000 0.424 15 D N 0.702 121.025 120.400 -0.129 0.000 2.144 15 D HA -0.114 4.511 4.640 -0.025 0.000 0.200 15 D C 2.310 178.564 176.300 -0.076 0.000 0.978 15 D CA 1.012 54.954 54.000 -0.096 0.000 0.833 15 D CB -0.170 40.569 40.800 -0.102 0.000 0.961 15 D HN 0.296 nan 8.370 nan 0.000 0.470 16 R N 0.008 120.450 120.500 -0.096 0.000 2.090 16 R HA 0.056 4.381 4.340 -0.025 0.000 0.228 16 R C 2.453 178.710 176.300 -0.072 0.000 1.110 16 R CA 0.350 56.404 56.100 -0.077 0.000 0.973 16 R CB -0.291 29.953 30.300 -0.093 0.000 0.869 16 R HN 0.209 nan 8.270 nan 0.000 0.440 17 L N 0.627 121.779 121.223 -0.118 0.000 2.046 17 L HA -0.183 4.142 4.340 -0.025 0.000 0.208 17 L C 2.348 179.211 176.870 -0.012 0.000 1.077 17 L CA 1.398 56.174 54.840 -0.107 0.000 0.747 17 L CB -0.320 41.630 42.059 -0.181 0.000 0.896 17 L HN 0.152 nan 8.230 nan 0.000 0.432 18 I N -0.688 119.868 120.570 -0.024 0.000 2.315 18 I HA -0.262 3.894 4.170 -0.025 0.000 0.248 18 I C 2.538 178.742 176.117 0.145 0.000 1.117 18 I CA 1.158 62.488 61.300 0.049 0.000 1.404 18 I CB -0.327 37.671 38.000 -0.003 0.000 1.071 18 I HN 0.350 nan 8.210 nan 0.000 0.419 19 E N 0.828 121.066 120.200 0.065 0.000 2.077 19 E HA -0.239 4.096 4.350 -0.025 0.000 0.193 19 E C 2.138 178.777 176.600 0.066 0.000 0.989 19 E CA 1.108 57.542 56.400 0.055 0.000 0.800 19 E CB 0.191 29.899 29.700 0.013 0.000 0.746 19 E HN 0.430 nan 8.360 nan 0.000 0.452 20 Q N -0.526 119.314 119.800 0.067 0.000 2.245 20 Q HA -0.096 4.229 4.340 -0.025 0.000 0.201 20 Q C 1.897 177.955 176.000 0.097 0.000 0.955 20 Q CA 0.695 56.533 55.803 0.059 0.000 0.870 20 Q CB -0.310 28.451 28.738 0.038 0.000 0.945 20 Q HN 0.372 nan 8.270 nan 0.000 0.461 21 F N 1.469 121.414 119.950 -0.008 0.000 2.074 21 F HA -0.099 4.414 4.527 -0.024 0.000 0.293 21 F C 1.946 177.762 175.800 0.027 0.000 1.116 21 F CA 0.980 58.982 58.000 0.004 0.000 1.212 21 F CB -0.261 38.733 39.000 -0.010 0.000 0.998 21 F HN -0.081 nan 8.300 nan 0.000 0.471 22 L N 0.621 121.900 121.223 0.092 0.000 2.129 22 L HA -0.273 4.052 4.340 -0.025 0.000 0.212 22 L C 2.127 178.957 176.870 -0.066 0.000 1.087 22 L CA 1.749 56.579 54.840 -0.017 0.000 0.757 22 L CB -0.991 41.151 42.059 0.139 0.000 0.896 22 L HN 0.317 nan 8.230 nan 0.000 0.434 23 N N -0.256 118.426 118.700 -0.030 0.000 2.166 23 N HA -0.142 4.583 4.740 -0.025 0.000 0.186 23 N C 1.504 176.981 175.510 -0.055 0.000 1.019 23 N CA 1.240 54.275 53.050 -0.024 0.000 0.856 23 N CB 0.090 38.575 38.487 -0.003 0.000 0.993 23 N HN 0.113 nan 8.380 nan 0.000 0.426 24 S N -0.580 115.058 115.700 -0.105 0.000 2.720 24 S HA 0.121 4.576 4.470 -0.025 0.000 0.222 24 S C -0.130 174.385 174.600 -0.141 0.000 0.958 24 S CA 0.118 58.252 58.200 -0.109 0.000 0.943 24 S CB -0.283 62.850 63.200 -0.112 0.000 0.779 24 S HN 0.397 nan 8.310 nan 0.000 0.526 25 N N 0.302 118.917 118.700 -0.141 0.000 2.598 25 N HA 0.220 4.945 4.740 -0.025 0.000 0.295 25 N C 0.834 176.372 175.510 0.047 0.000 1.729 25 N CA -0.329 52.689 53.050 -0.052 0.000 0.877 25 N CB 0.518 38.892 38.487 -0.189 0.000 1.405 25 N HN -0.060 nan 8.380 nan 0.000 0.491 26 R N 0.322 120.834 120.500 0.020 0.000 2.120 26 R HA -0.059 4.266 4.340 -0.025 0.000 0.234 26 R C 0.443 176.760 176.300 0.028 0.000 1.123 26 R CA 1.095 57.212 56.100 0.028 0.000 0.975 26 R CB -0.206 30.097 30.300 0.006 0.000 0.866 26 R HN 0.328 nan 8.270 nan 0.000 0.446 27 D N -0.457 119.946 120.400 0.004 0.000 2.190 27 D HA -0.195 4.430 4.640 -0.025 0.000 0.200 27 D C 1.282 177.484 176.300 -0.165 0.000 0.992 27 D CA 1.013 54.954 54.000 -0.097 0.000 0.854 27 D CB -0.266 40.450 40.800 -0.140 0.000 0.936 27 D HN 0.305 nan 8.370 nan 0.000 0.462 28 W N 1.104 122.339 121.300 -0.109 0.000 3.345 28 W HA 0.088 4.733 4.660 -0.024 0.000 0.282 28 W C 1.272 177.794 176.519 0.005 0.000 1.302 28 W CA -0.217 57.076 57.345 -0.086 0.000 1.724 28 W CB 0.178 29.567 29.460 -0.119 0.000 1.104 28 W HN -0.136 nan 8.180 nan 0.000 0.694 29 D N 0.082 120.574 120.400 0.154 0.000 2.378 29 D HA -0.109 4.517 4.640 -0.025 0.000 0.222 29 D C 1.961 178.340 176.300 0.132 0.000 0.980 29 D CA 0.859 54.943 54.000 0.140 0.000 0.907 29 D CB 0.094 40.946 40.800 0.087 0.000 0.899 29 D HN 0.176 nan 8.370 nan 0.000 0.527 30 L N 0.193 121.465 121.223 0.082 0.000 2.083 30 L HA -0.148 4.177 4.340 -0.025 0.000 0.209 30 L C 2.123 179.122 176.870 0.215 0.000 1.083 30 L CA 1.176 56.066 54.840 0.083 0.000 0.752 30 L CB -0.460 41.577 42.059 -0.037 0.000 0.899 30 L HN 0.015 nan 8.230 nan 0.000 0.433 31 V N -4.535 115.534 119.914 0.259 0.000 3.177 31 V HA 0.291 4.396 4.120 -0.025 0.000 0.342 31 V C 0.366 176.675 176.094 0.359 0.000 1.379 31 V CA -0.356 62.142 62.300 0.329 0.000 1.191 31 V CB -0.435 31.618 31.823 0.383 0.000 1.167 31 V HN 0.381 nan 8.190 nan 0.000 0.471 32 D N 0.504 121.077 120.400 0.288 0.000 2.735 32 D HA -0.267 4.359 4.640 -0.025 0.000 0.235 32 D C 0.825 177.300 176.300 0.292 0.000 1.175 32 D CA 0.975 55.111 54.000 0.227 0.000 0.683 32 D CB -0.933 39.955 40.800 0.148 0.000 1.008 32 D HN 0.640 nan 8.370 nan 0.000 0.416 33 I N 0.370 121.139 120.570 0.331 0.000 2.118 33 I HA -0.363 3.792 4.170 -0.025 0.000 0.241 33 I C 2.052 178.334 176.117 0.275 0.000 1.070 33 I CA 2.074 63.587 61.300 0.355 0.000 1.327 33 I CB -0.219 37.967 38.000 0.310 0.000 1.034 33 I HN 0.346 nan 8.210 nan 0.000 0.405 34 S N -0.152 115.660 115.700 0.187 0.000 2.462 34 S HA -0.212 4.243 4.470 -0.025 0.000 0.243 34 S C 2.027 176.667 174.600 0.066 0.000 1.003 34 S CA 1.375 59.653 58.200 0.129 0.000 0.970 34 S CB -0.803 62.455 63.200 0.096 0.000 0.762 34 S HN 0.689 nan 8.310 nan 0.000 0.510 35 S N 0.724 116.437 115.700 0.022 0.000 2.387 35 S HA -0.041 4.414 4.470 -0.025 0.000 0.226 35 S C 1.555 176.012 174.600 -0.237 0.000 1.026 35 S CA 0.503 58.612 58.200 -0.151 0.000 0.972 35 S CB -0.529 62.495 63.200 -0.294 0.000 0.814 35 S HN 0.654 nan 8.310 nan 0.000 0.477 36 Y N 0.741 121.058 120.300 0.028 0.000 2.448 36 Y HA 0.357 4.892 4.550 -0.025 0.000 0.289 36 Y C 2.108 177.997 175.900 -0.018 0.000 1.114 36 Y CA 0.398 58.498 58.100 -0.000 0.000 1.235 36 Y CB -0.056 38.407 38.460 0.006 0.000 1.045 36 Y HN 0.256 nan 8.280 nan 0.000 0.554 37 I N -0.883 119.773 120.570 0.144 0.000 2.339 37 I HA -0.183 3.972 4.170 -0.025 0.000 0.245 37 I C 1.751 177.884 176.117 0.026 0.000 1.096 37 I CA 0.636 61.982 61.300 0.076 0.000 1.408 37 I CB -0.089 37.982 38.000 0.119 0.000 1.092 37 I HN 0.160 nan 8.210 nan 0.000 0.423 38 L N 1.742 122.981 121.223 0.027 0.000 2.622 38 L HA -0.085 4.240 4.340 -0.025 0.000 0.233 38 L C 2.030 178.888 176.870 -0.020 0.000 1.156 38 L CA 1.166 56.007 54.840 0.001 0.000 0.866 38 L CB -1.209 40.853 42.059 0.005 0.000 0.980 38 L HN 0.252 nan 8.230 nan 0.000 0.448 39 K N 0.428 120.812 120.400 -0.027 0.000 1.974 39 K HA -0.201 4.104 4.320 -0.025 0.000 0.226 39 K C 0.473 177.055 176.600 -0.029 0.000 1.039 39 K CA 1.519 57.781 56.287 -0.041 0.000 1.022 39 K CB -0.160 32.311 32.500 -0.048 0.000 0.746 39 K HN 0.109 nan 8.250 nan 0.000 0.445 40 D N 0.019 120.403 120.400 -0.028 0.000 2.383 40 D HA 0.075 4.700 4.640 -0.025 0.000 0.245 40 D C 0.343 176.635 176.300 -0.012 0.000 1.263 40 D CA 0.001 54.002 54.000 0.001 0.000 0.936 40 D CB 0.849 41.683 40.800 0.058 0.000 1.053 40 D HN 0.482 nan 8.370 nan 0.000 0.507 41 G N 3.342 112.124 108.800 -0.030 0.000 3.026 41 G HA2 -0.116 3.829 3.960 -0.025 0.000 0.208 41 G HA3 -0.116 3.829 3.960 -0.025 0.000 0.208 41 G C 1.301 176.152 174.900 -0.080 0.000 1.169 41 G CA -0.111 44.960 45.100 -0.048 0.000 0.788 41 G HN 0.428 nan 8.290 nan 0.000 0.533 42 K N 0.202 120.525 120.400 -0.129 0.000 2.217 42 K HA -0.011 4.294 4.320 -0.025 0.000 0.202 42 K C 0.890 177.364 176.600 -0.210 0.000 1.051 42 K CA 0.007 56.127 56.287 -0.278 0.000 0.952 42 K CB 0.057 32.086 32.500 -0.785 0.000 0.736 42 K HN -0.030 nan 8.250 nan 0.000 0.453 43 R N -0.237 120.192 120.500 -0.119 0.000 3.405 43 R HA -0.209 4.116 4.340 -0.025 0.000 0.258 43 R C 0.376 176.765 176.300 0.148 0.000 1.030 43 R CA 0.591 56.692 56.100 0.001 0.000 0.691 43 R CB -2.741 27.558 30.300 -0.002 0.000 1.093 43 R HN 0.187 nan 8.270 nan 0.000 0.448 44 F N 0.775 120.789 119.950 0.107 0.000 2.051 44 F HA -0.105 4.409 4.527 -0.022 0.000 0.296 44 F C 2.606 178.387 175.800 -0.030 0.000 1.122 44 F CA 1.653 59.666 58.000 0.020 0.000 1.201 44 F CB -0.506 38.377 39.000 -0.196 0.000 0.978 44 F HN 0.086 nan 8.300 nan 0.000 0.472 45 R N -0.221 120.258 120.500 -0.035 0.000 2.133 45 R HA -0.181 4.144 4.340 -0.025 0.000 0.247 45 R C 2.404 178.692 176.300 -0.021 0.000 1.151 45 R CA 1.352 57.310 56.100 -0.237 0.000 0.971 45 R CB -1.252 28.660 30.300 -0.647 0.000 0.866 45 R HN 0.428 nan 8.270 nan 0.000 0.447 46 G N -0.791 108.027 108.800 0.030 0.000 2.464 46 G HA2 -0.204 3.741 3.960 -0.025 0.000 0.217 46 G HA3 -0.204 3.741 3.960 -0.025 0.000 0.217 46 G C 1.332 176.339 174.900 0.177 0.000 1.138 46 G CA 0.781 45.930 45.100 0.081 0.000 0.793 46 G HN 0.261 nan 8.290 nan 0.000 0.539 47 T N 0.625 115.332 114.554 0.254 0.000 2.737 47 T HA -0.057 4.278 4.350 -0.025 0.000 0.265 47 T C 2.457 177.377 174.700 0.366 0.000 1.038 47 T CA 0.964 63.275 62.100 0.350 0.000 1.144 47 T CB -0.184 69.048 68.868 0.607 0.000 0.866 47 T HN 0.040 nan 8.240 nan 0.000 0.434 48 L N 2.781 124.187 121.223 0.305 0.000 1.971 48 L HA -0.122 4.203 4.340 -0.025 0.000 0.215 48 L C 2.544 179.669 176.870 0.425 0.000 1.072 48 L CA 1.960 56.968 54.840 0.279 0.000 0.758 48 L CB -1.220 41.104 42.059 0.441 0.000 0.889 48 L HN 0.419 nan 8.230 nan 0.000 0.433 49 N N -0.218 118.732 118.700 0.417 0.000 2.036 49 N HA -0.272 4.453 4.740 -0.025 0.000 0.195 49 N C 1.959 177.693 175.510 0.372 0.000 1.037 49 N CA 2.032 55.318 53.050 0.393 0.000 0.855 49 N CB -0.154 38.474 38.487 0.234 0.000 1.033 49 N HN 0.338 nan 8.380 nan 0.000 0.423 50 M N -0.617 119.196 119.600 0.354 0.000 2.279 50 M HA -0.150 4.315 4.480 -0.025 0.000 0.264 50 M C 1.798 178.400 176.300 0.502 0.000 1.062 50 M CA 1.084 56.617 55.300 0.387 0.000 1.099 50 M CB -0.193 32.614 32.600 0.346 0.000 1.394 50 M HN 0.177 nan 8.290 nan 0.000 0.426 51 F N 0.449 120.595 119.950 0.326 0.000 2.025 51 F HA -0.175 4.337 4.527 -0.026 0.000 0.291 51 F C 1.606 177.339 175.800 -0.111 0.000 1.150 51 F CA 1.687 59.711 58.000 0.040 0.000 1.166 51 F CB -0.718 38.182 39.000 -0.168 0.000 0.995 51 F HN -0.038 nan 8.300 nan 0.000 0.474 52 F N 1.010 121.119 119.950 0.264 0.000 2.225 52 F HA -0.262 4.249 4.527 -0.026 0.000 0.302 52 F C 2.432 178.252 175.800 0.033 0.000 1.068 52 F CA 1.693 59.802 58.000 0.182 0.000 1.327 52 F CB -1.910 37.289 39.000 0.332 0.000 1.043 52 F HN 0.008 nan 8.300 nan 0.000 0.506 53 T N 0.225 114.888 114.554 0.182 0.000 2.607 53 T HA -0.208 4.127 4.350 -0.025 0.000 0.267 53 T C 2.264 176.935 174.700 -0.048 0.000 1.049 53 T CA 2.237 64.385 62.100 0.080 0.000 1.162 53 T CB -0.838 68.089 68.868 0.098 0.000 0.863 53 T HN 0.293 nan 8.240 nan 0.000 0.424 54 V N 0.848 120.633 119.914 -0.214 0.000 2.548 54 V HA 0.121 4.226 4.120 -0.025 0.000 0.249 54 V C 2.731 178.581 176.094 -0.407 0.000 1.055 54 V CA 1.158 63.242 62.300 -0.359 0.000 1.065 54 V CB -1.649 29.811 31.823 -0.606 0.000 0.681 54 V HN 0.451 nan 8.190 nan 0.000 0.462 55 A N 0.728 123.264 122.820 -0.473 0.000 2.032 55 A HA -0.055 4.250 4.320 -0.025 0.000 0.221 55 A C 2.161 179.872 177.584 0.211 0.000 1.165 55 A CA 2.255 54.239 52.037 -0.087 0.000 0.645 55 A CB -0.633 18.410 19.000 0.072 0.000 0.807 55 A HN 0.616 nan 8.150 nan 0.000 0.453 56 L N -2.261 118.988 121.223 0.044 0.000 2.607 56 L HA 0.297 4.622 4.340 -0.025 0.000 0.228 56 L C 1.611 178.551 176.870 0.116 0.000 1.123 56 L CA 0.525 55.338 54.840 -0.045 0.000 0.890 56 L CB 0.234 42.279 42.059 -0.022 0.000 1.103 56 L HN 0.553 nan 8.230 nan 0.000 0.468 57 G N -0.315 108.525 108.800 0.066 0.000 2.179 57 G HA2 -0.204 3.741 3.960 -0.025 0.000 0.220 57 G HA3 -0.204 3.741 3.960 -0.025 0.000 0.220 57 G C 0.576 175.478 174.900 0.003 0.000 0.990 57 G CA -0.312 44.831 45.100 0.071 0.000 0.646 57 G HN 0.466 nan 8.290 nan 0.000 0.517 58 G N -0.303 108.480 108.800 -0.028 0.000 2.569 58 G HA2 0.448 4.393 3.960 -0.025 0.000 0.249 58 G HA3 0.448 4.393 3.960 -0.025 0.000 0.249 58 G C -0.257 174.617 174.900 -0.043 0.000 1.216 58 G CA 0.413 45.481 45.100 -0.053 0.000 0.845 58 G HN 0.210 nan 8.290 nan 0.000 0.568 59 D N -0.020 120.355 120.400 -0.041 0.000 2.362 59 D HA 0.013 4.638 4.640 -0.025 0.000 0.242 59 D C 1.372 177.632 176.300 -0.067 0.000 1.132 59 D CA -0.561 53.408 54.000 -0.053 0.000 0.907 59 D CB 1.415 42.178 40.800 -0.063 0.000 1.195 59 D HN 0.054 nan 8.370 nan 0.000 0.429 60 I N 3.088 123.611 120.570 -0.079 0.000 2.394 60 I HA -0.177 3.978 4.170 -0.025 0.000 0.251 60 I C 1.974 177.886 176.117 -0.341 0.000 1.136 60 I CA 1.476 62.735 61.300 -0.067 0.000 1.425 60 I CB 0.033 38.056 38.000 0.037 0.000 1.079 60 I HN 0.365 nan 8.210 nan 0.000 0.425 61 K N 0.013 120.084 120.400 -0.547 0.000 2.155 61 K HA -0.091 4.214 4.320 -0.025 0.000 0.203 61 K C 1.285 177.613 176.600 -0.454 0.000 1.052 61 K CA 1.164 56.838 56.287 -1.021 0.000 0.948 61 K CB -0.178 31.971 32.500 -0.585 0.000 0.728 61 K HN 0.300 nan 8.250 nan 0.000 0.448 62 D N 0.333 120.629 120.400 -0.173 0.000 2.392 62 D HA -0.065 4.560 4.640 -0.025 0.000 0.228 62 D C 1.453 177.859 176.300 0.177 0.000 1.003 62 D CA 0.870 54.879 54.000 0.014 0.000 0.917 62 D CB 0.274 41.103 40.800 0.048 0.000 0.890 62 D HN 0.233 nan 8.370 nan 0.000 0.532 63 S N -1.279 114.497 115.700 0.127 0.000 2.524 63 S HA -0.047 4.409 4.470 -0.025 0.000 0.222 63 S C 1.793 176.602 174.600 0.349 0.000 1.040 63 S CA -0.362 58.000 58.200 0.269 0.000 0.915 63 S CB -0.153 63.177 63.200 0.217 0.000 0.831 63 S HN -0.021 nan 8.310 nan 0.000 0.492 64 Y N 3.161 123.537 120.300 0.127 0.000 1.967 64 Y HA -0.202 4.333 4.550 -0.026 0.000 0.255 64 Y C 2.903 178.843 175.900 0.068 0.000 1.197 64 Y CA 1.123 59.268 58.100 0.075 0.000 1.088 64 Y CB -1.578 36.908 38.460 0.044 0.000 0.917 64 Y HN 0.405 nan 8.280 nan 0.000 0.497 65 G N -0.861 108.081 108.800 0.236 0.000 2.505 65 G HA2 -0.260 3.685 3.960 -0.025 0.000 0.220 65 G HA3 -0.260 3.685 3.960 -0.025 0.000 0.220 65 G C 2.055 177.050 174.900 0.159 0.000 1.145 65 G CA 1.314 46.476 45.100 0.104 0.000 0.761 65 G HN 0.625 nan 8.290 nan 0.000 0.571 66 G N 0.914 109.921 108.800 0.346 0.000 2.422 66 G HA2 0.082 4.027 3.960 -0.025 0.000 0.218 66 G HA3 0.082 4.027 3.960 -0.025 0.000 0.218 66 G C 2.033 177.022 174.900 0.149 0.000 1.146 66 G CA 1.490 46.788 45.100 0.329 0.000 0.769 66 G HN 0.680 nan 8.290 nan 0.000 0.547 67 A N 0.651 123.562 122.820 0.150 0.000 1.851 67 A HA -0.002 4.303 4.320 -0.025 0.000 0.216 67 A C 2.364 179.950 177.584 0.003 0.000 1.195 67 A CA 1.698 53.787 52.037 0.087 0.000 0.622 67 A CB -0.704 18.360 19.000 0.108 0.000 0.831 67 A HN 0.343 nan 8.150 nan 0.000 0.444 68 L N -0.200 121.004 121.223 -0.032 0.000 1.997 68 L HA -0.226 4.099 4.340 -0.025 0.000 0.216 68 L C 2.902 179.673 176.870 -0.165 0.000 1.074 68 L CA 2.379 57.133 54.840 -0.143 0.000 0.763 68 L CB -0.950 41.002 42.059 -0.179 0.000 0.890 68 L HN 0.431 nan 8.230 nan 0.000 0.434 69 A N -0.545 122.217 122.820 -0.097 0.000 1.917 69 A HA -0.239 4.066 4.320 -0.025 0.000 0.219 69 A C 2.154 179.686 177.584 -0.086 0.000 1.182 69 A CA 2.148 54.131 52.037 -0.091 0.000 0.633 69 A CB -0.779 18.207 19.000 -0.024 0.000 0.819 69 A HN 0.444 nan 8.150 nan 0.000 0.448 70 I N -0.163 120.371 120.570 -0.059 0.000 2.113 70 I HA -0.173 3.982 4.170 -0.025 0.000 0.238 70 I C 2.481 178.559 176.117 -0.066 0.000 1.070 70 I CA 1.382 62.641 61.300 -0.069 0.000 1.332 70 I CB -1.728 36.232 38.000 -0.066 0.000 1.044 70 I HN 0.333 nan 8.210 nan 0.000 0.402 71 E N 1.002 121.163 120.200 -0.065 0.000 2.049 71 E HA -0.196 4.139 4.350 -0.025 0.000 0.198 71 E C 2.361 178.932 176.600 -0.049 0.000 1.007 71 E CA 1.235 57.615 56.400 -0.033 0.000 0.809 71 E CB -0.418 29.247 29.700 -0.058 0.000 0.749 71 E HN 0.505 nan 8.360 nan 0.000 0.450 72 I N 0.890 121.376 120.570 -0.140 0.000 2.194 72 I HA -0.278 3.877 4.170 -0.025 0.000 0.246 72 I C 2.453 178.515 176.117 -0.092 0.000 1.093 72 I CA 0.741 61.944 61.300 -0.161 0.000 1.355 72 I CB -0.255 37.587 38.000 -0.263 0.000 1.046 72 I HN 0.132 nan 8.210 nan 0.000 0.413 73 L N 0.366 121.545 121.223 -0.073 0.000 2.141 73 L HA -0.257 4.068 4.340 -0.025 0.000 0.209 73 L C 2.499 179.375 176.870 0.009 0.000 1.094 73 L CA 1.957 56.769 54.840 -0.046 0.000 0.763 73 L CB -1.261 40.768 42.059 -0.051 0.000 0.908 73 L HN 0.445 nan 8.230 nan 0.000 0.437 74 H N -1.216 117.796 119.070 -0.096 0.000 2.333 74 H HA -0.111 4.430 4.556 -0.024 0.000 0.302 74 H C 2.177 177.481 175.328 -0.039 0.000 1.075 74 H CA 1.362 57.361 56.048 -0.081 0.000 1.348 74 H CB 0.641 30.340 29.762 -0.104 0.000 1.393 74 H HN 0.255 nan 8.280 nan 0.000 0.509 75 S N 0.781 116.390 115.700 -0.153 0.000 2.353 75 S HA -0.216 4.239 4.470 -0.025 0.000 0.222 75 S C 2.435 176.980 174.600 -0.093 0.000 1.035 75 S CA 1.057 59.162 58.200 -0.159 0.000 1.025 75 S CB -0.563 62.607 63.200 -0.050 0.000 0.902 75 S HN 0.618 nan 8.310 nan 0.000 0.440 76 A N 1.188 123.966 122.820 -0.069 0.000 1.927 76 A HA -0.166 4.139 4.320 -0.025 0.000 0.220 76 A C 2.362 179.910 177.584 -0.061 0.000 1.185 76 A CA 2.214 54.209 52.037 -0.071 0.000 0.639 76 A CB -0.955 18.003 19.000 -0.070 0.000 0.820 76 A HN 0.456 nan 8.150 nan 0.000 0.451 77 S N -0.745 114.929 115.700 -0.043 0.000 2.395 77 S HA 0.048 4.503 4.470 -0.025 0.000 0.225 77 S C 1.806 176.391 174.600 -0.025 0.000 1.027 77 S CA 0.909 59.100 58.200 -0.016 0.000 0.965 77 S CB -0.349 62.871 63.200 0.034 0.000 0.812 77 S HN 0.499 nan 8.310 nan 0.000 0.482 78 L N 1.238 122.409 121.223 -0.086 0.000 2.012 78 L HA -0.175 4.150 4.340 -0.025 0.000 0.210 78 L C 2.778 179.648 176.870 0.001 0.000 1.073 78 L CA 1.325 56.119 54.840 -0.076 0.000 0.748 78 L CB -0.697 41.245 42.059 -0.195 0.000 0.891 78 L HN 0.331 nan 8.230 nan 0.000 0.431 79 A N -0.254 122.580 122.820 0.023 0.000 1.986 79 A HA -0.224 4.081 4.320 -0.025 0.000 0.220 79 A C 2.144 179.734 177.584 0.009 0.000 1.171 79 A CA 1.373 53.454 52.037 0.074 0.000 0.640 79 A CB -0.640 18.303 19.000 -0.095 0.000 0.811 79 A HN 0.333 nan 8.150 nan 0.000 0.451 80 L N 0.239 121.451 121.223 -0.018 0.000 2.187 80 L HA -0.177 4.148 4.340 -0.025 0.000 0.213 80 L C 1.191 178.066 176.870 0.008 0.000 1.100 80 L CA 1.853 56.685 54.840 -0.014 0.000 0.765 80 L CB -1.295 40.758 42.059 -0.009 0.000 0.904 80 L HN 0.455 nan 8.230 nan 0.000 0.437 81 D N -0.295 120.118 120.400 0.023 0.000 2.378 81 D HA -0.097 4.528 4.640 -0.025 0.000 0.227 81 D C 0.792 177.113 176.300 0.035 0.000 1.012 81 D CA 0.543 54.560 54.000 0.029 0.000 0.905 81 D CB 0.253 41.072 40.800 0.033 0.000 0.895 81 D HN 0.354 nan 8.370 nan 0.000 0.532 82 D N -0.027 120.401 120.400 0.047 0.000 2.369 82 D HA 0.141 4.766 4.640 -0.025 0.000 0.211 82 D C 0.861 177.183 176.300 0.037 0.000 1.077 82 D CA -0.173 53.861 54.000 0.058 0.000 0.842 82 D CB 0.858 41.731 40.800 0.121 0.000 0.947 82 D HN 0.221 nan 8.370 nan 0.000 0.509 83 I N 1.053 121.634 120.570 0.018 0.000 2.710 83 I HA 0.002 4.157 4.170 -0.025 0.000 0.286 83 I C -0.029 176.095 176.117 0.012 0.000 1.181 83 I CA 0.179 61.481 61.300 0.003 0.000 1.430 83 I CB 0.794 38.790 38.000 -0.006 0.000 1.367 83 I HN -0.327 nan 8.210 nan 0.000 0.577 84 V N 4.957 124.878 119.914 0.011 0.000 2.577 84 V HA 0.271 4.376 4.120 -0.025 0.000 0.303 84 V C -0.979 175.124 176.094 0.015 0.000 1.042 84 V CA -0.848 61.462 62.300 0.018 0.000 0.872 84 V CB 2.060 33.900 31.823 0.028 0.000 0.998 84 V HN 0.747 nan 8.190 nan 0.000 0.423 85 D N 3.996 124.405 120.400 0.015 0.000 2.192 85 D HA 0.445 5.070 4.640 -0.025 0.000 0.246 85 D C -0.078 176.231 176.300 0.016 0.000 1.042 85 D CA -0.770 53.238 54.000 0.013 0.000 0.847 85 D CB 1.481 42.288 40.800 0.011 0.000 1.186 85 D HN 0.382 nan 8.370 nan 0.000 0.461 86 L N 1.817 123.050 121.223 0.016 0.000 2.698 86 L HA 0.065 4.390 4.340 -0.025 0.000 0.272 86 L C 0.018 176.897 176.870 0.015 0.000 1.154 86 L CA -0.074 54.777 54.840 0.018 0.000 0.964 86 L CB -0.903 41.166 42.059 0.017 0.000 1.272 86 L HN 0.253 nan 8.230 nan 0.000 0.483 87 D N 1.768 122.177 120.400 0.015 0.000 2.354 87 D HA 0.335 4.960 4.640 -0.025 0.000 0.238 87 D C 0.429 176.735 176.300 0.010 0.000 1.250 87 D CA -0.097 53.910 54.000 0.012 0.000 0.911 87 D CB 0.578 41.385 40.800 0.012 0.000 1.163 87 D HN 0.642 nan 8.370 nan 0.000 0.456 88 A N 0.286 123.110 122.820 0.008 0.000 2.322 88 A HA 0.519 4.824 4.320 -0.025 0.000 0.269 88 A C 1.198 178.785 177.584 0.006 0.000 1.094 88 A CA 0.207 52.248 52.037 0.006 0.000 0.807 88 A CB 0.040 19.042 19.000 0.004 0.000 1.047 88 A HN 1.190 nan 8.150 nan 0.000 0.487 89 T N -1.784 112.773 114.554 0.005 0.000 8.985 89 T HA -0.303 4.032 4.350 -0.025 0.000 0.339 89 T C 0.144 174.848 174.700 0.007 0.000 1.929 89 T CA 2.006 64.109 62.100 0.005 0.000 2.929 89 T CB -2.190 66.680 68.868 0.004 0.000 2.454 89 T HN 1.989 nan 8.240 nan 0.000 1.140 90 R N 0.742 121.247 120.500 0.009 0.000 2.631 90 R HA 0.740 5.065 4.340 -0.025 0.000 0.289 90 R C 0.129 176.438 176.300 0.015 0.000 1.303 90 R CA -0.865 55.242 56.100 0.012 0.000 0.989 90 R CB 1.435 31.741 30.300 0.011 0.000 1.208 90 R HN 0.674 nan 8.270 nan 0.000 0.461 91 R N 1.239 121.750 120.500 0.017 0.000 2.841 91 R HA 0.770 5.095 4.340 -0.025 0.000 0.094 91 R C -0.627 175.688 176.300 0.024 0.000 0.721 91 R CA -0.495 55.618 56.100 0.021 0.000 0.544 91 R CB 0.386 30.696 30.300 0.017 0.000 0.458 91 R HN 0.596 nan 8.270 nan 0.000 0.334 92 G N 1.336 110.149 108.800 0.021 0.000 2.151 92 G HA2 0.070 4.015 3.960 -0.025 0.000 0.183 92 G HA3 0.070 4.015 3.960 -0.025 0.000 0.183 92 G C -1.883 173.028 174.900 0.018 0.000 1.472 92 G CA -0.757 44.356 45.100 0.022 0.000 1.060 92 G HN 0.397 nan 8.290 nan 0.000 0.641 93 D N 2.091 122.499 120.400 0.013 0.000 2.363 93 D HA 0.304 4.929 4.640 -0.025 0.000 0.263 93 D C 0.879 177.183 176.300 0.007 0.000 1.258 93 D CA 0.565 54.570 54.000 0.009 0.000 0.907 93 D CB 0.973 41.776 40.800 0.006 0.000 1.107 93 D HN 0.563 nan 8.370 nan 0.000 0.495 94 K N 0.232 120.634 120.400 0.004 0.000 3.467 94 K HA -0.186 4.119 4.320 -0.025 0.000 0.309 94 K C -0.342 176.258 176.600 -0.001 0.000 1.350 94 K CA 0.978 57.262 56.287 -0.004 0.000 0.934 94 K CB -1.489 31.006 32.500 -0.008 0.000 1.312 94 K HN 0.456 nan 8.250 nan 0.000 0.461 95 A N 0.331 123.160 122.820 0.015 0.000 2.644 95 A HA 0.803 5.108 4.320 -0.025 0.000 0.343 95 A C -0.336 177.281 177.584 0.056 0.000 1.324 95 A CA 0.291 52.349 52.037 0.034 0.000 0.846 95 A CB 0.640 19.663 19.000 0.039 0.000 1.128 95 A HN 0.584 nan 8.150 nan 0.000 0.484 96 A N 0.384 123.236 122.820 0.053 0.000 2.594 96 A HA 0.596 4.901 4.320 -0.025 0.000 0.296 96 A C -0.859 176.780 177.584 0.093 0.000 1.056 96 A CA -0.396 51.699 52.037 0.098 0.000 0.693 96 A CB 0.406 19.447 19.000 0.068 0.000 1.278 96 A HN 0.790 nan 8.150 nan 0.000 0.408 97 W N 1.357 122.695 121.300 0.065 0.000 2.868 97 W HA 0.212 4.857 4.660 -0.025 0.000 0.320 97 W C 1.514 178.103 176.519 0.117 0.000 1.076 97 W CA 0.694 58.106 57.345 0.110 0.000 1.576 97 W CB 1.230 30.744 29.460 0.091 0.000 1.030 97 W HN 0.602 nan 8.180 nan 0.000 0.558 98 V N 0.059 120.136 119.914 0.271 0.000 2.871 98 V HA -0.136 3.969 4.120 -0.025 0.000 0.256 98 V C 1.382 177.536 176.094 0.101 0.000 1.082 98 V CA 1.621 64.017 62.300 0.161 0.000 1.105 98 V CB -0.080 31.809 31.823 0.111 0.000 0.713 98 V HN -0.028 nan 8.190 nan 0.000 0.473 99 V N -0.723 119.247 119.914 0.093 0.000 2.788 99 V HA -0.149 3.956 4.120 -0.025 0.000 0.251 99 V C 1.989 178.122 176.094 0.065 0.000 1.068 99 V CA 1.987 64.314 62.300 0.045 0.000 1.090 99 V CB -0.753 31.084 31.823 0.023 0.000 0.710 99 V HN 0.753 nan 8.190 nan 0.000 0.467 100 Y N 1.552 121.829 120.300 -0.038 0.000 2.184 100 Y HA -0.037 4.499 4.550 -0.025 0.000 0.290 100 Y C 2.385 178.298 175.900 0.022 0.000 1.129 100 Y CA 1.337 59.412 58.100 -0.042 0.000 1.144 100 Y CB -0.327 38.081 38.460 -0.086 0.000 0.995 100 Y HN 0.248 nan 8.280 nan 0.000 0.513 101 G N 0.634 109.400 108.800 -0.057 0.000 2.459 101 G HA2 -0.340 3.605 3.960 -0.025 0.000 0.217 101 G HA3 -0.340 3.605 3.960 -0.025 0.000 0.217 101 G C 1.294 176.123 174.900 -0.118 0.000 1.183 101 G CA 1.241 46.277 45.100 -0.106 0.000 0.776 101 G HN 0.352 nan 8.290 nan 0.000 0.552 102 N N 0.586 119.238 118.700 -0.080 0.000 2.018 102 N HA -0.087 4.638 4.740 -0.025 0.000 0.196 102 N C 2.329 177.699 175.510 -0.233 0.000 1.043 102 N CA 1.151 54.133 53.050 -0.113 0.000 0.856 102 N CB -0.440 38.002 38.487 -0.075 0.000 1.042 102 N HN 0.310 nan 8.380 nan 0.000 0.423 103 R N 0.975 121.303 120.500 -0.286 0.000 2.112 103 R HA -0.129 4.196 4.340 -0.025 0.000 0.242 103 R C 2.127 178.040 176.300 -0.644 0.000 1.137 103 R CA 1.525 57.263 56.100 -0.603 0.000 0.944 103 R CB -0.268 29.779 30.300 -0.422 0.000 0.857 103 R HN 0.307 nan 8.270 nan 0.000 0.435 104 K N 0.153 120.342 120.400 -0.352 0.000 2.034 104 K HA -0.199 4.106 4.320 -0.025 0.000 0.214 104 K C 2.142 178.615 176.600 -0.212 0.000 1.051 104 K CA 2.065 58.237 56.287 -0.191 0.000 0.931 104 K CB -0.324 32.053 32.500 -0.205 0.000 0.715 104 K HN 0.034 nan 8.250 nan 0.000 0.446 105 V N 1.781 121.527 119.914 -0.280 0.000 2.233 105 V HA -0.282 3.823 4.120 -0.025 0.000 0.247 105 V C 2.289 178.259 176.094 -0.207 0.000 1.050 105 V CA 1.833 63.935 62.300 -0.330 0.000 1.010 105 V CB -0.435 31.265 31.823 -0.206 0.000 0.637 105 V HN 0.304 nan 8.190 nan 0.000 0.444 106 I N -0.796 119.659 120.570 -0.193 0.000 2.118 106 I HA -0.320 3.835 4.170 -0.025 0.000 0.241 106 I C 2.388 178.552 176.117 0.078 0.000 1.070 106 I CA 2.176 63.413 61.300 -0.105 0.000 1.327 106 I CB -0.450 37.438 38.000 -0.185 0.000 1.034 106 I HN 0.242 nan 8.210 nan 0.000 0.405 107 F N 0.123 120.116 119.950 0.073 0.000 2.010 107 F HA -0.297 4.215 4.527 -0.025 0.000 0.296 107 F C 2.566 178.534 175.800 0.279 0.000 1.146 107 F CA 0.902 59.030 58.000 0.213 0.000 1.181 107 F CB -0.448 38.696 39.000 0.240 0.000 0.965 107 F HN 0.018 nan 8.300 nan 0.000 0.480 108 I N 0.281 121.096 120.570 0.409 0.000 2.423 108 I HA -0.268 3.887 4.170 -0.025 0.000 0.254 108 I C 2.248 178.324 176.117 -0.068 0.000 1.151 108 I CA 1.683 63.041 61.300 0.097 0.000 1.421 108 I CB -0.739 37.248 38.000 -0.023 0.000 1.079 108 I HN 0.081 nan 8.210 nan 0.000 0.431 109 T N 0.479 115.001 114.554 -0.054 0.000 2.701 109 T HA -0.142 4.193 4.350 -0.025 0.000 0.263 109 T C 1.609 176.294 174.700 -0.025 0.000 1.040 109 T CA 1.899 63.956 62.100 -0.072 0.000 1.147 109 T CB -0.372 68.449 68.868 -0.079 0.000 0.865 109 T HN 0.517 nan 8.240 nan 0.000 0.426 110 N N -0.438 118.293 118.700 0.052 0.000 2.585 110 N HA -0.096 4.629 4.740 -0.025 0.000 0.188 110 N C 1.306 176.859 175.510 0.072 0.000 1.102 110 N CA 0.543 53.639 53.050 0.075 0.000 0.920 110 N CB 0.001 38.577 38.487 0.149 0.000 0.963 110 N HN 0.425 nan 8.380 nan 0.000 0.447 111 Y N 1.117 121.331 120.300 -0.145 0.000 2.396 111 Y HA 0.178 4.713 4.550 -0.025 0.000 0.292 111 Y C 1.906 177.645 175.900 -0.267 0.000 1.128 111 Y CA 0.281 58.208 58.100 -0.288 0.000 1.194 111 Y CB -0.162 37.758 38.460 -0.899 0.000 1.124 111 Y HN -0.115 nan 8.280 nan 0.000 0.543 112 L N -0.073 120.965 121.223 -0.308 0.000 1.989 112 L HA -0.264 4.061 4.340 -0.025 0.000 0.211 112 L C 2.307 179.030 176.870 -0.244 0.000 1.071 112 L CA 1.868 56.539 54.840 -0.282 0.000 0.749 112 L CB -0.819 41.152 42.059 -0.145 0.000 0.890 112 L HN 0.255 nan 8.230 nan 0.000 0.431 113 I N 0.292 120.763 120.570 -0.165 0.000 2.044 113 I HA -0.279 3.876 4.170 -0.025 0.000 0.234 113 I C -0.188 175.846 176.117 -0.138 0.000 1.031 113 I CA 1.929 63.156 61.300 -0.122 0.000 1.305 113 I CB -1.886 36.070 38.000 -0.075 0.000 1.026 113 I HN 0.249 nan 8.210 nan 0.000 0.392 114 P HA -0.156 nan 4.420 nan 0.000 0.219 114 P C 1.535 178.730 177.300 -0.175 0.000 1.146 114 P CA 1.763 64.788 63.100 -0.125 0.000 0.808 114 P CB -0.248 31.396 31.700 -0.092 0.000 0.779 115 T N 0.082 114.455 114.554 -0.301 0.000 2.737 115 T HA -0.049 4.286 4.350 -0.025 0.000 0.265 115 T C 2.093 176.698 174.700 -0.159 0.000 1.038 115 T CA 1.727 63.644 62.100 -0.304 0.000 1.144 115 T CB -0.723 67.832 68.868 -0.522 0.000 0.866 115 T HN 0.103 nan 8.240 nan 0.000 0.434 116 A N 1.476 124.203 122.820 -0.155 0.000 1.873 116 A HA 0.020 4.325 4.320 -0.025 0.000 0.215 116 A C 2.300 179.836 177.584 -0.080 0.000 1.186 116 A CA 1.138 53.107 52.037 -0.114 0.000 0.616 116 A CB -0.935 17.993 19.000 -0.120 0.000 0.823 116 A HN 0.466 nan 8.150 nan 0.000 0.442 117 L N -0.989 120.187 121.223 -0.079 0.000 2.051 117 L HA -0.278 4.047 4.340 -0.025 0.000 0.214 117 L C 2.779 179.619 176.870 -0.049 0.000 1.076 117 L CA 2.069 56.874 54.840 -0.057 0.000 0.758 117 L CB -0.578 41.448 42.059 -0.054 0.000 0.890 117 L HN 0.419 nan 8.230 nan 0.000 0.433 118 R N 0.785 121.251 120.500 -0.056 0.000 2.115 118 R HA -0.101 4.224 4.340 -0.025 0.000 0.230 118 R C 2.023 178.296 176.300 -0.045 0.000 1.111 118 R CA 1.355 57.427 56.100 -0.045 0.000 0.976 118 R CB -0.472 29.802 30.300 -0.044 0.000 0.870 118 R HN 0.333 nan 8.270 nan 0.000 0.445 119 I N -0.201 120.342 120.570 -0.045 0.000 2.179 119 I HA -0.273 3.882 4.170 -0.025 0.000 0.242 119 I C 2.118 178.198 176.117 -0.061 0.000 1.088 119 I CA 1.420 62.692 61.300 -0.046 0.000 1.357 119 I CB -0.313 37.664 38.000 -0.037 0.000 1.051 119 I HN 0.132 nan 8.210 nan 0.000 0.409 120 I N 0.270 120.831 120.570 -0.015 0.000 2.163 120 I HA -0.321 3.834 4.170 -0.025 0.000 0.243 120 I C 2.753 178.871 176.117 0.002 0.000 1.085 120 I CA 1.399 62.732 61.300 0.055 0.000 1.347 120 I CB -0.454 37.567 38.000 0.035 0.000 1.044 120 I HN 0.382 nan 8.210 nan 0.000 0.408 121 Q N 0.515 120.295 119.800 -0.033 0.000 2.123 121 Q HA -0.153 4.172 4.340 -0.025 0.000 0.199 121 Q C 2.108 178.071 176.000 -0.061 0.000 0.966 121 Q CA 1.897 57.677 55.803 -0.038 0.000 0.845 121 Q CB -0.092 28.628 28.738 -0.031 0.000 0.907 121 Q HN 0.440 nan 8.270 nan 0.000 0.439 122 T N 0.109 114.614 114.554 -0.083 0.000 2.951 122 T HA -0.014 4.321 4.350 -0.025 0.000 0.268 122 T C 1.838 176.438 174.700 -0.168 0.000 1.073 122 T CA 1.323 63.366 62.100 -0.095 0.000 1.134 122 T CB 0.044 68.866 68.868 -0.076 0.000 0.884 122 T HN 0.170 nan 8.240 nan 0.000 0.479 123 S N -0.158 115.357 115.700 -0.308 0.000 2.456 123 S HA 0.137 4.592 4.470 -0.025 0.000 0.224 123 S C 0.826 175.001 174.600 -0.709 0.000 1.035 123 S CA 0.210 58.040 58.200 -0.617 0.000 0.940 123 S CB 0.015 62.611 63.200 -1.006 0.000 0.799 123 S HN 0.579 nan 8.310 nan 0.000 0.508 124 Y N 0.981 121.262 120.300 -0.031 0.000 2.527 124 Y HA 0.486 5.022 4.550 -0.024 0.000 0.247 124 Y C 1.152 177.043 175.900 -0.014 0.000 1.138 124 Y CA -0.243 57.847 58.100 -0.017 0.000 1.228 124 Y CB 0.164 38.561 38.460 -0.106 0.000 1.252 124 Y HN 0.260 nan 8.280 nan 0.000 0.531 125 G N 0.623 109.456 108.800 0.055 0.000 2.757 125 G HA2 -0.237 3.708 3.960 -0.025 0.000 0.638 125 G HA3 -0.237 3.708 3.960 -0.025 0.000 0.638 125 G C -0.080 174.833 174.900 0.022 0.000 1.344 125 G CA -0.191 44.935 45.100 0.044 0.000 0.855 125 G HN 0.130 nan 8.290 nan 0.000 0.537 126 D N -0.188 120.227 120.400 0.025 0.000 2.310 126 D HA -0.016 4.609 4.640 -0.025 0.000 0.212 126 D C 1.781 178.101 176.300 0.034 0.000 0.965 126 D CA 1.205 55.216 54.000 0.017 0.000 0.879 126 D CB -0.078 40.733 40.800 0.019 0.000 0.921 126 D HN 0.422 nan 8.370 nan 0.000 0.510 127 D N 1.007 121.459 120.400 0.087 0.000 2.092 127 D HA -0.111 4.514 4.640 -0.025 0.000 0.193 127 D C 2.073 178.414 176.300 0.068 0.000 0.994 127 D CA 1.576 55.684 54.000 0.181 0.000 0.828 127 D CB -0.286 40.769 40.800 0.425 0.000 0.963 127 D HN 0.148 nan 8.370 nan 0.000 0.450 128 A N 0.053 122.737 122.820 -0.228 0.000 2.070 128 A HA -0.105 4.200 4.320 -0.025 0.000 0.220 128 A C 2.083 179.545 177.584 -0.203 0.000 1.159 128 A CA 0.791 52.498 52.037 -0.549 0.000 0.656 128 A CB -0.490 17.998 19.000 -0.854 0.000 0.800 128 A HN 0.245 nan 8.150 nan 0.000 0.453 129 L N 0.565 121.730 121.223 -0.097 0.000 1.973 129 L HA -0.133 4.192 4.340 -0.025 0.000 0.208 129 L C 1.852 178.704 176.870 -0.030 0.000 1.073 129 L CA 2.553 57.363 54.840 -0.051 0.000 0.746 129 L CB -0.902 41.140 42.059 -0.027 0.000 0.891 129 L HN 0.422 nan 8.230 nan 0.000 0.433 130 N N -1.268 117.428 118.700 -0.006 0.000 2.192 130 N HA -0.195 4.530 4.740 -0.025 0.000 0.188 130 N C 1.551 177.066 175.510 0.009 0.000 1.013 130 N CA 1.925 54.980 53.050 0.009 0.000 0.863 130 N CB -0.520 37.983 38.487 0.028 0.000 0.990 130 N HN 0.413 nan 8.380 nan 0.000 0.430 131 T N -0.550 114.009 114.554 0.007 0.000 2.770 131 T HA -0.023 4.312 4.350 -0.025 0.000 0.263 131 T C 2.059 176.751 174.700 -0.012 0.000 1.039 131 T CA 1.069 63.176 62.100 0.011 0.000 1.142 131 T CB -0.287 68.600 68.868 0.032 0.000 0.868 131 T HN 0.160 nan 8.240 nan 0.000 0.435 132 S N 1.221 116.899 115.700 -0.037 0.000 2.353 132 S HA -0.026 4.429 4.470 -0.025 0.000 0.222 132 S C 2.062 176.646 174.600 -0.027 0.000 1.035 132 S CA 0.987 59.163 58.200 -0.040 0.000 1.025 132 S CB -0.487 62.680 63.200 -0.054 0.000 0.902 132 S HN 0.390 nan 8.310 nan 0.000 0.440 133 I N 1.232 121.789 120.570 -0.022 0.000 2.194 133 I HA -0.238 3.917 4.170 -0.025 0.000 0.246 133 I C 2.721 178.833 176.117 -0.008 0.000 1.093 133 I CA 1.426 62.718 61.300 -0.015 0.000 1.355 133 I CB -0.364 37.630 38.000 -0.009 0.000 1.046 133 I HN 0.255 nan 8.210 nan 0.000 0.413 134 E N 1.283 121.480 120.200 -0.004 0.000 2.051 134 E HA -0.164 4.171 4.350 -0.025 0.000 0.192 134 E C 2.144 178.742 176.600 -0.002 0.000 0.991 134 E CA 1.369 57.770 56.400 0.001 0.000 0.799 134 E CB -0.311 29.393 29.700 0.006 0.000 0.748 134 E HN 0.412 nan 8.360 nan 0.000 0.449 135 L N 0.419 121.638 121.223 -0.007 0.000 2.275 135 L HA -0.130 4.195 4.340 -0.025 0.000 0.215 135 L C 2.337 179.202 176.870 -0.010 0.000 1.119 135 L CA 1.133 55.968 54.840 -0.009 0.000 0.790 135 L CB -0.311 41.739 42.059 -0.014 0.000 0.919 135 L HN 0.178 nan 8.230 nan 0.000 0.443 136 E N 1.079 121.272 120.200 -0.012 0.000 2.028 136 E HA -0.237 4.098 4.350 -0.025 0.000 0.190 136 E C 2.134 178.731 176.600 -0.004 0.000 0.984 136 E CA 1.374 57.766 56.400 -0.012 0.000 0.800 136 E CB -0.092 29.598 29.700 -0.018 0.000 0.758 136 E HN 0.163 nan 8.360 nan 0.000 0.448 137 K N 0.203 120.602 120.400 -0.002 0.000 2.113 137 K HA -0.221 4.084 4.320 -0.025 0.000 0.208 137 K C 1.299 177.903 176.600 0.006 0.000 1.047 137 K CA 1.879 58.168 56.287 0.003 0.000 0.928 137 K CB -0.235 32.268 32.500 0.005 0.000 0.716 137 K HN 0.197 nan 8.250 nan 0.000 0.446 138 D N 0.027 120.430 120.400 0.004 0.000 2.097 138 D HA -0.107 4.518 4.640 -0.025 0.000 0.197 138 D C 1.825 178.130 176.300 0.008 0.000 0.984 138 D CA 1.609 55.613 54.000 0.006 0.000 0.826 138 D CB -0.484 40.319 40.800 0.005 0.000 0.973 138 D HN 0.274 nan 8.370 nan 0.000 0.460 139 T N 0.801 115.358 114.554 0.006 0.000 2.778 139 T HA -0.179 4.156 4.350 -0.025 0.000 0.269 139 T C 2.164 176.871 174.700 0.013 0.000 1.050 139 T CA 1.719 63.826 62.100 0.011 0.000 1.137 139 T CB -0.244 68.629 68.868 0.008 0.000 0.860 139 T HN 0.217 nan 8.240 nan 0.000 0.468 140 S N 1.294 117.000 115.700 0.009 0.000 2.355 140 S HA -0.099 4.356 4.470 -0.025 0.000 0.222 140 S C 2.186 176.795 174.600 0.015 0.000 1.031 140 S CA 1.252 59.459 58.200 0.011 0.000 0.993 140 S CB -0.840 62.366 63.200 0.009 0.000 0.859 140 S HN 0.330 nan 8.310 nan 0.000 0.453 141 V N 2.378 122.301 119.914 0.015 0.000 2.407 141 V HA 0.003 4.108 4.120 -0.025 0.000 0.248 141 V C 2.878 178.983 176.094 0.018 0.000 1.055 141 V CA 1.613 63.923 62.300 0.018 0.000 1.049 141 V CB -1.827 30.006 31.823 0.017 0.000 0.662 141 V HN 0.679 nan 8.190 nan 0.000 0.455 142 G N -0.804 108.004 108.800 0.014 0.000 2.615 142 G HA2 0.016 3.961 3.960 -0.025 0.000 0.213 142 G HA3 0.016 3.961 3.960 -0.025 0.000 0.213 142 G C 1.318 176.227 174.900 0.015 0.000 1.135 142 G CA 1.063 46.169 45.100 0.010 0.000 0.772 142 G HN 0.643 nan 8.290 nan 0.000 0.542 143 A N -0.180 122.652 122.820 0.021 0.000 1.988 143 A HA 0.390 4.695 4.320 -0.025 0.000 0.201 143 A C 2.066 179.668 177.584 0.030 0.000 1.410 143 A CA 0.077 52.129 52.037 0.026 0.000 0.832 143 A CB -0.052 18.963 19.000 0.025 0.000 0.981 143 A HN 0.171 nan 8.150 nan 0.000 0.492 144 L N 0.355 121.597 121.223 0.031 0.000 2.191 144 L HA -0.070 4.255 4.340 -0.025 0.000 0.212 144 L C 2.282 179.182 176.870 0.049 0.000 1.103 144 L CA 1.550 56.414 54.840 0.040 0.000 0.769 144 L CB -1.170 40.911 42.059 0.037 0.000 0.908 144 L HN 0.441 nan 8.230 nan 0.000 0.438 145 R N -0.736 119.788 120.500 0.040 0.000 2.223 145 R HA -0.045 4.280 4.340 -0.025 0.000 0.198 145 R C 1.707 178.024 176.300 0.027 0.000 0.984 145 R CA 0.261 56.385 56.100 0.041 0.000 1.018 145 R CB -0.018 30.301 30.300 0.032 0.000 0.945 145 R HN 0.314 nan 8.270 nan 0.000 0.479 146 D N 0.678 121.092 120.400 0.023 0.000 2.312 146 D HA -0.092 4.533 4.640 -0.025 0.000 0.211 146 D C 1.400 177.709 176.300 0.014 0.000 0.964 146 D CA 0.799 54.809 54.000 0.017 0.000 0.877 146 D CB 0.382 41.196 40.800 0.024 0.000 0.924 146 D HN 0.220 nan 8.370 nan 0.000 0.515 147 M N -0.935 118.684 119.600 0.032 0.000 2.119 147 M HA 0.017 4.482 4.480 -0.025 0.000 0.230 147 M C -0.025 176.308 176.300 0.055 0.000 1.199 147 M CA 0.635 55.967 55.300 0.054 0.000 1.142 147 M CB 0.138 32.790 32.600 0.087 0.000 1.151 147 M HN -0.175 nan 8.290 nan 0.000 0.439 148 Y N 0.612 120.930 120.300 0.029 0.000 2.287 148 Y HA 0.224 4.759 4.550 -0.024 0.000 0.325 148 Y C -1.038 174.879 175.900 0.030 0.000 1.139 148 Y CA -1.005 57.113 58.100 0.029 0.000 1.167 148 Y CB 0.936 39.407 38.460 0.019 0.000 1.158 148 Y HN 0.293 nan 8.280 nan 0.000 0.434 149 D N 1.719 122.276 120.400 0.260 0.000 2.497 149 D HA 0.091 4.716 4.640 -0.025 0.000 0.256 149 D C 0.039 176.441 176.300 0.169 0.000 1.273 149 D CA 0.243 54.353 54.000 0.184 0.000 0.812 149 D CB 0.365 41.229 40.800 0.107 0.000 1.190 149 D HN 0.583 nan 8.370 nan 0.000 0.524 150 N N 0.480 119.301 118.700 0.200 0.000 2.713 150 N HA -0.167 4.558 4.740 -0.025 0.000 0.251 150 N C -0.187 175.387 175.510 0.107 0.000 1.117 150 N CA 1.163 54.308 53.050 0.159 0.000 0.770 150 N CB -1.544 37.043 38.487 0.167 0.000 1.137 150 N HN 0.354 nan 8.380 nan 0.000 0.566 151 S N -0.385 115.368 115.700 0.089 0.000 2.601 151 S HA 0.360 4.815 4.470 -0.025 0.000 0.271 151 S C 0.039 174.695 174.600 0.093 0.000 1.305 151 S CA -0.783 57.465 58.200 0.080 0.000 1.022 151 S CB 1.993 65.231 63.200 0.064 0.000 0.940 151 S HN 0.044 nan 8.310 nan 0.000 0.525 152 D N 0.668 121.129 120.400 0.101 0.000 2.339 152 D HA 0.089 4.714 4.640 -0.025 0.000 0.245 152 D C 0.777 177.183 176.300 0.177 0.000 1.115 152 D CA -0.211 53.873 54.000 0.140 0.000 0.917 152 D CB 0.268 41.146 40.800 0.130 0.000 1.192 152 D HN 0.713 nan 8.370 nan 0.000 0.428 153 Y N 1.348 121.705 120.300 0.095 0.000 2.283 153 Y HA -0.259 4.276 4.550 -0.026 0.000 0.285 153 Y C 2.035 177.995 175.900 0.100 0.000 1.176 153 Y CA 1.268 59.433 58.100 0.109 0.000 1.229 153 Y CB -0.169 38.382 38.460 0.151 0.000 0.975 153 Y HN 0.496 nan 8.280 nan 0.000 0.537 154 I N 0.628 121.316 120.570 0.195 0.000 2.045 154 I HA -0.338 3.818 4.170 -0.025 0.000 0.233 154 I C 1.172 177.306 176.117 0.029 0.000 1.048 154 I CA 1.589 62.962 61.300 0.122 0.000 1.313 154 I CB -0.225 37.865 38.000 0.151 0.000 1.043 154 I HN 0.088 nan 8.210 nan 0.000 0.393 155 R N 0.760 121.285 120.500 0.042 0.000 4.902 155 R HA 0.079 4.404 4.340 -0.025 0.000 0.201 155 R C 0.051 176.346 176.300 -0.008 0.000 2.020 155 R CA 0.346 56.459 56.100 0.020 0.000 1.674 155 R CB -0.247 30.075 30.300 0.038 0.000 1.349 155 R HN 0.507 nan 8.270 nan 0.000 0.813 156 T N -1.168 113.348 114.554 -0.063 0.000 3.680 156 T HA 0.039 4.374 4.350 -0.025 0.000 0.299 156 T C 1.162 175.763 174.700 -0.165 0.000 0.922 156 T CA -0.393 61.652 62.100 -0.093 0.000 1.100 156 T CB -0.075 68.741 68.868 -0.086 0.000 1.149 156 T HN 0.315 nan 8.240 nan 0.000 0.507 157 I N 2.435 122.815 120.570 -0.317 0.000 2.830 157 I HA -0.046 4.110 4.170 -0.025 0.000 0.263 157 I C 2.263 178.285 176.117 -0.158 0.000 1.230 157 I CA 1.384 62.481 61.300 -0.339 0.000 1.480 157 I CB 0.024 37.636 38.000 -0.645 0.000 1.095 157 I HN 0.450 nan 8.210 nan 0.000 0.455 158 E N 0.794 120.925 120.200 -0.116 0.000 2.051 158 E HA -0.175 4.160 4.350 -0.025 0.000 0.189 158 E C 2.106 178.693 176.600 -0.022 0.000 0.979 158 E CA 0.821 57.187 56.400 -0.057 0.000 0.803 158 E CB -0.498 29.182 29.700 -0.033 0.000 0.761 158 E HN 0.439 nan 8.360 nan 0.000 0.451 159 L N 1.154 122.363 121.223 -0.023 0.000 2.044 159 L HA -0.047 4.278 4.340 -0.025 0.000 0.205 159 L C 2.873 179.746 176.870 0.005 0.000 1.075 159 L CA 1.345 56.182 54.840 -0.005 0.000 0.747 159 L CB -0.471 41.586 42.059 -0.003 0.000 0.903 159 L HN 0.122 nan 8.230 nan 0.000 0.435 160 K N -0.016 120.382 120.400 -0.003 0.000 1.978 160 K HA -0.183 4.122 4.320 -0.025 0.000 0.214 160 K C 1.668 178.300 176.600 0.053 0.000 1.049 160 K CA 2.289 58.587 56.287 0.018 0.000 0.939 160 K CB -0.126 32.376 32.500 0.003 0.000 0.721 160 K HN 0.184 nan 8.250 nan 0.000 0.441 161 T N -0.803 113.795 114.554 0.073 0.000 2.990 161 T HA 0.131 4.466 4.350 -0.025 0.000 0.250 161 T C 1.470 176.285 174.700 0.193 0.000 1.041 161 T CA 0.322 62.514 62.100 0.153 0.000 1.010 161 T CB 0.643 69.653 68.868 0.238 0.000 1.003 161 T HN 0.490 nan 8.240 nan 0.000 0.499 162 G N 1.803 110.671 108.800 0.114 0.000 2.414 162 G HA2 -0.186 3.759 3.960 -0.025 0.000 0.215 162 G HA3 -0.186 3.759 3.960 -0.025 0.000 0.215 162 G C 1.754 176.713 174.900 0.098 0.000 1.188 162 G CA 1.018 46.185 45.100 0.112 0.000 0.783 162 G HN 0.464 nan 8.290 nan 0.000 0.537 163 S N 0.355 116.081 115.700 0.044 0.000 2.400 163 S HA -0.149 4.307 4.470 -0.025 0.000 0.234 163 S C 2.166 176.765 174.600 -0.002 0.000 1.049 163 S CA 0.983 59.193 58.200 0.016 0.000 1.039 163 S CB -0.261 62.943 63.200 0.006 0.000 0.856 163 S HN 0.161 nan 8.310 nan 0.000 0.465 164 L N 0.011 121.216 121.223 -0.029 0.000 2.044 164 L HA 0.057 4.382 4.340 -0.025 0.000 0.205 164 L C 2.026 178.792 176.870 -0.173 0.000 1.075 164 L CA 1.731 56.486 54.840 -0.140 0.000 0.747 164 L CB -1.366 40.533 42.059 -0.267 0.000 0.903 164 L HN 0.264 nan 8.230 nan 0.000 0.435 165 F N 0.764 120.677 119.950 -0.062 0.000 2.102 165 F HA -0.230 4.284 4.527 -0.023 0.000 0.298 165 F C 2.483 178.261 175.800 -0.038 0.000 1.105 165 F CA 1.409 59.379 58.000 -0.049 0.000 1.239 165 F CB -0.481 38.485 39.000 -0.056 0.000 0.991 165 F HN 0.077 nan 8.300 nan 0.000 0.474 166 K N 0.143 120.615 120.400 0.119 0.000 2.127 166 K HA -0.229 4.076 4.320 -0.025 0.000 0.208 166 K C 2.121 178.726 176.600 0.008 0.000 1.047 166 K CA 1.509 57.812 56.287 0.027 0.000 0.927 166 K CB -0.625 31.872 32.500 -0.005 0.000 0.716 166 K HN 0.322 nan 8.250 nan 0.000 0.450 167 L N 0.888 122.109 121.223 -0.002 0.000 2.093 167 L HA -0.186 4.139 4.340 -0.025 0.000 0.208 167 L C 2.152 179.018 176.870 -0.007 0.000 1.085 167 L CA 1.087 55.915 54.840 -0.019 0.000 0.755 167 L CB -0.151 41.882 42.059 -0.043 0.000 0.904 167 L HN 0.158 nan 8.230 nan 0.000 0.435 168 S N -0.588 115.118 115.700 0.010 0.000 2.351 168 S HA -0.229 4.226 4.470 -0.025 0.000 0.220 168 S C 1.916 176.586 174.600 0.117 0.000 1.035 168 S CA 2.024 60.265 58.200 0.069 0.000 1.031 168 S CB -0.837 62.430 63.200 0.112 0.000 0.928 168 S HN 0.679 nan 8.310 nan 0.000 0.433 169 T N 0.877 115.483 114.554 0.087 0.000 2.643 169 T HA -0.057 4.278 4.350 -0.025 0.000 0.264 169 T C 1.828 176.505 174.700 -0.039 0.000 1.045 169 T CA 1.253 63.330 62.100 -0.039 0.000 1.155 169 T CB -1.123 67.620 68.868 -0.209 0.000 0.863 169 T HN 0.149 nan 8.240 nan 0.000 0.420 170 V N 1.612 121.513 119.914 -0.022 0.000 2.324 170 V HA -0.107 3.998 4.120 -0.025 0.000 0.250 170 V C 2.617 178.795 176.094 0.140 0.000 1.060 170 V CA 1.810 64.129 62.300 0.031 0.000 1.042 170 V CB -0.738 31.126 31.823 0.068 0.000 0.650 170 V HN 0.601 nan 8.190 nan 0.000 0.450 171 L N -0.322 120.933 121.223 0.054 0.000 2.275 171 L HA -0.093 4.232 4.340 -0.025 0.000 0.215 171 L C 2.634 179.441 176.870 -0.106 0.000 1.119 171 L CA 1.611 56.400 54.840 -0.086 0.000 0.790 171 L CB -0.536 41.390 42.059 -0.220 0.000 0.919 171 L HN 0.401 nan 8.230 nan 0.000 0.443 172 S N -0.442 115.266 115.700 0.014 0.000 2.447 172 S HA -0.067 4.388 4.470 -0.025 0.000 0.233 172 S C 2.013 176.625 174.600 0.021 0.000 1.006 172 S CA 1.001 59.243 58.200 0.070 0.000 0.957 172 S CB 0.116 63.448 63.200 0.220 0.000 0.773 172 S HN 0.467 nan 8.310 nan 0.000 0.507 173 A N -0.044 122.763 122.820 -0.021 0.000 1.874 173 A HA 0.096 4.401 4.320 -0.025 0.000 0.214 173 A C 1.772 179.288 177.584 -0.113 0.000 1.189 173 A CA 1.024 53.003 52.037 -0.097 0.000 0.615 173 A CB -0.940 17.931 19.000 -0.215 0.000 0.830 173 A HN 0.621 nan 8.150 nan 0.000 0.443 174 Y N 0.119 120.333 120.300 -0.144 0.000 2.333 174 Y HA -0.055 4.480 4.550 -0.025 0.000 0.290 174 Y C 2.797 178.650 175.900 -0.079 0.000 1.144 174 Y CA 0.850 58.878 58.100 -0.120 0.000 1.228 174 Y CB -0.356 37.956 38.460 -0.247 0.000 0.985 174 Y HN 0.334 nan 8.280 nan 0.000 0.542 175 A N -0.464 122.347 122.820 -0.015 0.000 1.929 175 A HA -0.124 4.181 4.320 -0.025 0.000 0.216 175 A C 2.125 179.737 177.584 0.046 0.000 1.176 175 A CA 1.580 53.683 52.037 0.109 0.000 0.628 175 A CB -0.794 18.250 19.000 0.074 0.000 0.816 175 A HN 0.387 nan 8.150 nan 0.000 0.444 176 S N -0.908 114.771 115.700 -0.036 0.000 2.597 176 S HA 0.173 4.628 4.470 -0.025 0.000 0.224 176 S C 0.538 174.919 174.600 -0.365 0.000 0.955 176 S CA 0.347 58.450 58.200 -0.162 0.000 0.933 176 S CB -0.420 62.730 63.200 -0.084 0.000 0.788 176 S HN 0.512 nan 8.310 nan 0.000 0.488 177 K N 0.277 120.574 120.400 -0.171 0.000 2.971 177 K HA -0.196 4.109 4.320 -0.025 0.000 0.265 177 K C -0.898 175.582 176.600 -0.199 0.000 1.052 177 K CA 1.079 57.274 56.287 -0.152 0.000 0.780 177 K CB -2.047 30.368 32.500 -0.143 0.000 1.214 177 K HN 0.618 nan 8.250 nan 0.000 0.478 178 H N 0.300 119.327 119.070 -0.072 0.000 2.788 178 H HA 0.052 4.593 4.556 -0.025 0.000 0.254 178 H C 0.853 176.105 175.328 -0.127 0.000 1.541 178 H CA -0.447 55.542 56.048 -0.097 0.000 1.295 178 H CB -0.104 29.567 29.762 -0.151 0.000 1.592 178 H HN 0.213 nan 8.280 nan 0.000 0.545 179 Y N 4.138 124.374 120.300 -0.107 0.000 2.207 179 Y HA -0.315 4.221 4.550 -0.024 0.000 0.287 179 Y C 1.967 177.771 175.900 -0.160 0.000 1.156 179 Y CA 1.838 59.820 58.100 -0.196 0.000 1.182 179 Y CB 0.157 38.528 38.460 -0.148 0.000 0.979 179 Y HN 0.533 nan 8.280 nan 0.000 0.521 180 N N -0.710 117.903 118.700 -0.144 0.000 2.192 180 N HA -0.199 4.526 4.740 -0.025 0.000 0.188 180 N C 1.367 176.696 175.510 -0.301 0.000 1.013 180 N CA 1.980 54.894 53.050 -0.227 0.000 0.863 180 N CB -1.457 36.967 38.487 -0.106 0.000 0.990 180 N HN 0.503 nan 8.380 nan 0.000 0.430 181 T N -1.990 112.401 114.554 -0.272 0.000 3.284 181 T HA 0.089 4.424 4.350 -0.025 0.000 0.252 181 T C 1.446 175.968 174.700 -0.296 0.000 1.144 181 T CA 0.124 62.067 62.100 -0.261 0.000 1.021 181 T CB 0.235 68.957 68.868 -0.242 0.000 0.984 181 T HN 0.305 nan 8.240 nan 0.000 0.545 182 K N 1.548 121.692 120.400 -0.425 0.000 1.974 182 K HA -0.278 4.027 4.320 -0.025 0.000 0.226 182 K C 2.407 178.855 176.600 -0.254 0.000 1.039 182 K CA 1.837 57.875 56.287 -0.415 0.000 1.022 182 K CB -0.363 31.747 32.500 -0.650 0.000 0.746 182 K HN 0.227 nan 8.250 nan 0.000 0.445 183 Q N 0.422 120.079 119.800 -0.239 0.000 2.308 183 Q HA -0.199 4.127 4.340 -0.025 0.000 0.209 183 Q C 1.927 177.835 176.000 -0.153 0.000 0.985 183 Q CA 1.663 57.371 55.803 -0.158 0.000 0.881 183 Q CB -0.090 28.569 28.738 -0.132 0.000 0.917 183 Q HN 0.414 nan 8.270 nan 0.000 0.443 184 Q N -0.556 119.139 119.800 -0.174 0.000 1.941 184 Q HA -0.098 4.227 4.340 -0.025 0.000 0.201 184 Q C 2.014 177.913 176.000 -0.169 0.000 0.982 184 Q CA 1.484 57.194 55.803 -0.156 0.000 0.839 184 Q CB -0.491 28.151 28.738 -0.160 0.000 0.904 184 Q HN 0.446 nan 8.270 nan 0.000 0.427 185 M N 0.701 120.192 119.600 -0.183 0.000 2.195 185 M HA -0.146 4.319 4.480 -0.025 0.000 0.260 185 M C 2.298 178.485 176.300 -0.188 0.000 1.066 185 M CA 0.860 56.041 55.300 -0.198 0.000 1.089 185 M CB -1.069 31.415 32.600 -0.194 0.000 1.377 185 M HN 0.189 nan 8.290 nan 0.000 0.411 186 L N 0.988 122.117 121.223 -0.156 0.000 2.081 186 L HA -0.225 4.100 4.340 -0.025 0.000 0.212 186 L C 1.816 178.570 176.870 -0.194 0.000 1.080 186 L CA 2.035 56.795 54.840 -0.133 0.000 0.754 186 L CB -0.752 41.245 42.059 -0.104 0.000 0.893 186 L HN 0.233 nan 8.230 nan 0.000 0.433 187 D N -0.900 119.345 120.400 -0.258 0.000 2.194 187 D HA -0.073 4.552 4.640 -0.025 0.000 0.204 187 D C 2.227 178.164 176.300 -0.606 0.000 0.964 187 D CA 1.561 55.283 54.000 -0.465 0.000 0.846 187 D CB -0.015 40.536 40.800 -0.416 0.000 0.962 187 D HN 0.454 nan 8.370 nan 0.000 0.490 188 V N -1.051 118.658 119.914 -0.341 0.000 3.186 188 V HA 0.057 4.162 4.120 -0.025 0.000 0.270 188 V C 1.757 177.795 176.094 -0.093 0.000 1.149 188 V CA 1.876 64.046 62.300 -0.217 0.000 1.160 188 V CB -0.560 31.114 31.823 -0.248 0.000 0.758 188 V HN 0.089 nan 8.190 nan 0.000 0.516 189 G N -0.111 108.601 108.800 -0.147 0.000 2.651 189 G HA2 -0.036 3.909 3.960 -0.025 0.000 0.207 189 G HA3 -0.036 3.909 3.960 -0.025 0.000 0.207 189 G C 1.442 176.320 174.900 -0.038 0.000 1.131 189 G CA 0.439 45.530 45.100 -0.015 0.000 0.816 189 G HN 0.506 nan 8.290 nan 0.000 0.534 190 K N -0.431 119.868 120.400 -0.168 0.000 2.211 190 K HA -0.138 4.167 4.320 -0.025 0.000 0.204 190 K C 1.893 178.470 176.600 -0.038 0.000 1.047 190 K CA 1.225 57.425 56.287 -0.145 0.000 0.935 190 K CB -0.203 32.145 32.500 -0.254 0.000 0.728 190 K HN 0.355 nan 8.250 nan 0.000 0.452 191 Y N 0.335 120.610 120.300 -0.043 0.000 2.365 191 Y HA 0.029 4.565 4.550 -0.024 0.000 0.293 191 Y C 1.859 177.666 175.900 -0.156 0.000 1.119 191 Y CA 0.287 58.351 58.100 -0.061 0.000 1.203 191 Y CB -0.292 38.254 38.460 0.143 0.000 1.026 191 Y HN -0.026 nan 8.280 nan 0.000 0.549 192 L N -1.011 120.212 121.223 0.000 0.000 2.313 192 L HA -0.011 4.314 4.340 -0.025 0.000 0.214 192 L C 2.434 178.933 176.870 -0.619 0.000 1.119 192 L CA 0.973 55.655 54.840 -0.264 0.000 0.809 192 L CB -0.688 41.270 42.059 -0.169 0.000 0.933 192 L HN 0.260 nan 8.230 nan 0.000 0.449 193 G N 0.356 108.847 108.800 -0.514 0.000 2.425 193 G HA2 -0.152 3.793 3.960 -0.025 0.000 0.213 193 G HA3 -0.152 3.793 3.960 -0.025 0.000 0.213 193 G C 1.534 176.291 174.900 -0.238 0.000 1.201 193 G CA 0.250 45.050 45.100 -0.502 0.000 0.799 193 G HN 0.206 nan 8.290 nan 0.000 0.534 194 I N 0.806 121.251 120.570 -0.209 0.000 2.300 194 I HA -0.223 3.932 4.170 -0.025 0.000 0.252 194 I C 2.628 178.596 176.117 -0.249 0.000 1.119 194 I CA 0.841 61.995 61.300 -0.243 0.000 1.384 194 I CB -0.207 37.531 38.000 -0.437 0.000 1.062 194 I HN 0.197 nan 8.210 nan 0.000 0.426 195 I N -0.410 119.969 120.570 -0.318 0.000 2.133 195 I HA -0.342 3.813 4.170 -0.025 0.000 0.238 195 I C 2.608 178.580 176.117 -0.242 0.000 1.074 195 I CA 1.587 62.665 61.300 -0.369 0.000 1.342 195 I CB -0.592 37.105 38.000 -0.504 0.000 1.053 195 I HN 0.145 nan 8.210 nan 0.000 0.404 196 Y N 1.558 121.633 120.300 -0.374 0.000 2.228 196 Y HA -0.375 4.159 4.550 -0.026 0.000 0.285 196 Y C 2.619 178.474 175.900 -0.074 0.000 1.178 196 Y CA 2.248 60.199 58.100 -0.249 0.000 1.202 196 Y CB -0.198 38.069 38.460 -0.321 0.000 0.974 196 Y HN 0.224 nan 8.280 nan 0.000 0.527 197 Q N -0.633 119.167 119.800 0.000 0.000 2.165 197 Q HA -0.062 4.263 4.340 -0.025 0.000 0.197 197 Q C 2.298 178.325 176.000 0.044 0.000 0.952 197 Q CA 1.483 57.300 55.803 0.023 0.000 0.848 197 Q CB -0.721 28.058 28.738 0.068 0.000 0.931 197 Q HN 0.363 nan 8.270 nan 0.000 0.470 198 V N 0.375 120.313 119.914 0.041 0.000 2.759 198 V HA -0.109 3.996 4.120 -0.025 0.000 0.256 198 V C 1.847 177.972 176.094 0.051 0.000 1.080 198 V CA 1.363 63.734 62.300 0.119 0.000 1.101 198 V CB -0.258 31.601 31.823 0.060 0.000 0.698 198 V HN 0.498 nan 8.190 nan 0.000 0.477 199 I N 0.178 120.731 120.570 -0.028 0.000 2.585 199 I HA 0.002 4.157 4.170 -0.025 0.000 0.254 199 I C 1.957 178.112 176.117 0.063 0.000 1.129 199 I CA 1.868 63.171 61.300 0.006 0.000 1.455 199 I CB -0.275 37.680 38.000 -0.075 0.000 1.111 199 I HN 0.419 nan 8.210 nan 0.000 0.433 200 D N 0.502 120.869 120.400 -0.054 0.000 2.123 200 D HA -0.237 4.388 4.640 -0.025 0.000 0.196 200 D C 1.714 178.071 176.300 0.095 0.000 0.992 200 D CA 1.662 55.635 54.000 -0.046 0.000 0.833 200 D CB -0.095 40.629 40.800 -0.128 0.000 0.954 200 D HN 0.385 nan 8.370 nan 0.000 0.455 201 D N -0.662 119.835 120.400 0.163 0.000 2.144 201 D HA -0.169 4.456 4.640 -0.025 0.000 0.199 201 D C 1.808 178.301 176.300 0.321 0.000 0.984 201 D CA 0.486 54.647 54.000 0.268 0.000 0.834 201 D CB -0.413 40.563 40.800 0.292 0.000 0.955 201 D HN 0.293 nan 8.370 nan 0.000 0.465 202 F N 1.907 121.906 119.950 0.081 0.000 2.161 202 F HA -0.204 4.309 4.527 -0.023 0.000 0.300 202 F C 2.055 177.930 175.800 0.124 0.000 1.089 202 F CA 0.949 58.984 58.000 0.059 0.000 1.282 202 F CB -0.223 38.785 39.000 0.014 0.000 1.010 202 F HN -0.224 nan 8.300 nan 0.000 0.485 203 V N -0.350 119.605 119.914 0.067 0.000 3.041 203 V HA -0.182 3.923 4.120 -0.025 0.000 0.260 203 V C 1.520 177.610 176.094 -0.008 0.000 1.105 203 V CA 1.679 63.952 62.300 -0.044 0.000 1.125 203 V CB -0.747 31.087 31.823 0.018 0.000 0.730 203 V HN 0.171 nan 8.190 nan 0.000 0.479 204 D N -0.877 119.580 120.400 0.095 0.000 2.277 204 D HA -0.055 4.570 4.640 -0.025 0.000 0.208 204 D C 1.748 178.012 176.300 -0.060 0.000 0.962 204 D CA 1.040 55.061 54.000 0.036 0.000 0.865 204 D CB -0.053 40.783 40.800 0.061 0.000 0.939 204 D HN 0.597 nan 8.370 nan 0.000 0.510 205 Y N -0.591 119.637 120.300 -0.120 0.000 2.507 205 Y HA 0.231 4.767 4.550 -0.024 0.000 0.263 205 Y C 2.055 177.855 175.900 -0.168 0.000 1.093 205 Y CA 0.161 58.172 58.100 -0.149 0.000 1.285 205 Y CB 0.527 38.904 38.460 -0.138 0.000 1.115 205 Y HN -0.232 nan 8.280 nan 0.000 0.533 206 K N -0.512 119.839 120.400 -0.082 0.000 2.361 206 K HA 0.090 4.395 4.320 -0.025 0.000 0.194 206 K C 0.521 177.060 176.600 -0.101 0.000 1.032 206 K CA 0.864 57.062 56.287 -0.148 0.000 1.048 206 K CB 0.406 32.685 32.500 -0.369 0.000 0.842 206 K HN 0.095 nan 8.250 nan 0.000 0.526 207 T N -0.236 114.268 114.554 -0.084 0.000 3.016 207 T HA 0.227 4.562 4.350 -0.025 0.000 0.271 207 T C -0.428 174.239 174.700 -0.056 0.000 0.968 207 T CA -0.176 61.889 62.100 -0.057 0.000 0.891 207 T CB 0.761 69.604 68.868 -0.043 0.000 1.149 207 T HN -0.032 nan 8.240 nan 0.000 0.524 208 K N 1.188 121.541 120.400 -0.078 0.000 2.477 208 K HA 0.568 4.873 4.320 -0.025 0.000 0.255 208 K C -1.065 175.455 176.600 -0.133 0.000 0.952 208 K CA -1.090 55.138 56.287 -0.097 0.000 0.826 208 K CB 2.028 34.462 32.500 -0.109 0.000 1.331 208 K HN -0.226 nan 8.250 nan 0.000 0.437 209 K N 1.690 122.016 120.400 -0.123 0.000 2.416 209 K HA 0.000 4.305 4.320 -0.025 0.000 0.283 209 K C 1.026 177.501 176.600 -0.209 0.000 1.037 209 K CA 0.143 56.350 56.287 -0.132 0.000 0.995 209 K CB 0.513 32.956 32.500 -0.094 0.000 0.938 209 K HN 0.528 nan 8.250 nan 0.000 0.475 210 V N 1.612 121.379 119.914 -0.244 0.000 2.439 210 V HA -0.284 3.821 4.120 -0.025 0.000 0.253 210 V C 1.092 177.025 176.094 -0.269 0.000 1.074 210 V CA 1.926 64.012 62.300 -0.357 0.000 1.076 210 V CB -0.730 30.929 31.823 -0.274 0.000 0.664 210 V HN 0.785 nan 8.190 nan 0.000 0.461 211 E N 0.595 120.694 120.200 -0.169 0.000 2.478 211 E HA 0.005 4.340 4.350 -0.025 0.000 0.198 211 E C 0.929 177.456 176.600 -0.122 0.000 1.046 211 E CA 0.740 57.066 56.400 -0.124 0.000 0.870 211 E CB -0.127 29.524 29.700 -0.083 0.000 0.818 211 E HN 0.811 nan 8.360 nan 0.000 0.527 212 E N 0.720 120.830 120.200 -0.150 0.000 3.351 212 E HA 0.282 4.617 4.350 -0.025 0.000 0.220 212 E C -0.717 175.791 176.600 -0.152 0.000 1.150 212 E CA -0.055 56.271 56.400 -0.123 0.000 1.359 212 E CB 0.517 30.158 29.700 -0.098 0.000 1.365 212 E HN 0.119 nan 8.360 nan 0.000 0.434 213 I N 1.206 121.674 120.570 -0.169 0.000 2.542 213 I HA 0.201 4.356 4.170 -0.025 0.000 0.278 213 I C -0.811 175.257 176.117 -0.082 0.000 1.069 213 I CA -0.579 60.620 61.300 -0.168 0.000 1.100 213 I CB 1.281 39.067 38.000 -0.357 0.000 1.204 213 I HN 0.126 nan 8.210 nan 0.000 0.470 214 D N 4.284 124.661 120.400 -0.039 0.000 2.217 214 D HA 0.654 5.279 4.640 -0.025 0.000 0.243 214 D C 0.491 176.802 176.300 0.018 0.000 1.054 214 D CA 0.511 54.504 54.000 -0.012 0.000 0.838 214 D CB 2.385 43.179 40.800 -0.009 0.000 1.162 214 D HN 0.744 nan 8.370 nan 0.000 0.472 215 G N 2.441 111.257 108.800 0.027 0.000 1.676 215 G HA2 -0.216 3.729 3.960 -0.025 0.000 0.199 215 G HA3 -0.216 3.729 3.960 -0.025 0.000 0.199 215 G C 0.823 175.774 174.900 0.085 0.000 1.990 215 G CA 0.262 45.392 45.100 0.050 0.000 1.393 215 G HN 0.441 nan 8.290 nan 0.000 0.449 216 S N 1.629 117.424 115.700 0.158 0.000 2.527 216 S HA 0.363 4.818 4.470 -0.025 0.000 0.222 216 S C 2.293 177.083 174.600 0.316 0.000 0.985 216 S CA 1.540 59.917 58.200 0.294 0.000 0.921 216 S CB 0.156 63.615 63.200 0.432 0.000 0.772 216 S HN 1.340 nan 8.310 nan 0.000 0.529 217 A N 1.702 124.657 122.820 0.224 0.000 2.121 217 A HA -0.020 4.285 4.320 -0.025 0.000 0.218 217 A C 1.920 179.599 177.584 0.158 0.000 1.154 217 A CA 1.284 53.459 52.037 0.231 0.000 0.679 217 A CB -0.394 18.683 19.000 0.128 0.000 0.795 217 A HN 0.306 nan 8.150 nan 0.000 0.458 218 K N -0.413 120.032 120.400 0.075 0.000 2.160 218 K HA -0.191 4.114 4.320 -0.025 0.000 0.206 218 K C 1.613 178.272 176.600 0.098 0.000 1.047 218 K CA 2.048 58.307 56.287 -0.045 0.000 0.930 218 K CB -0.139 32.267 32.500 -0.156 0.000 0.720 218 K HN 0.430 nan 8.250 nan 0.000 0.450 219 Q N -1.385 118.573 119.800 0.265 0.000 2.245 219 Q HA 0.283 4.608 4.340 -0.025 0.000 0.250 219 Q C -0.857 175.354 176.000 0.353 0.000 0.830 219 Q CA -0.078 55.948 55.803 0.372 0.000 0.950 219 Q CB 0.596 29.489 28.738 0.258 0.000 1.124 219 Q HN 0.133 nan 8.270 nan 0.000 0.502 220 L N 1.989 123.408 121.223 0.326 0.000 2.404 220 L HA 0.214 4.539 4.340 -0.025 0.000 0.277 220 L C -0.466 176.645 176.870 0.401 0.000 1.184 220 L CA 0.387 55.369 54.840 0.235 0.000 1.013 220 L CB -0.579 41.590 42.059 0.184 0.000 1.318 220 L HN 0.297 nan 8.230 nan 0.000 0.435 221 F N -0.356 119.621 119.950 0.045 0.000 2.460 221 F HA 0.245 4.757 4.527 -0.025 0.000 0.386 221 F C 1.233 177.021 175.800 -0.019 0.000 0.812 221 F CA -0.234 57.803 58.000 0.061 0.000 0.961 221 F CB -0.528 38.499 39.000 0.045 0.000 1.034 221 F HN -0.117 nan 8.300 nan 0.000 0.620 222 K N 0.972 120.619 120.400 -1.254 0.000 2.442 222 K HA -0.025 4.280 4.320 -0.025 0.000 0.198 222 K C 0.915 177.086 176.600 -0.715 0.000 1.044 222 K CA 1.303 56.941 56.287 -1.083 0.000 0.948 222 K CB -0.454 31.283 32.500 -1.273 0.000 0.762 222 K HN 0.495 nan 8.250 nan 0.000 0.472 223 Y N -1.610 118.516 120.300 -0.290 0.000 2.314 223 Y HA -0.034 4.502 4.550 -0.023 0.000 0.294 223 Y C 2.065 177.923 175.900 -0.071 0.000 1.139 223 Y CA 0.192 58.173 58.100 -0.198 0.000 1.162 223 Y CB -0.802 37.511 38.460 -0.245 0.000 1.121 223 Y HN -0.031 nan 8.280 nan 0.000 0.529 224 Y N 1.316 121.652 120.300 0.061 0.000 2.465 224 Y HA -0.197 4.339 4.550 -0.025 0.000 0.289 224 Y C 1.966 177.897 175.900 0.051 0.000 1.150 224 Y CA 1.273 59.408 58.100 0.058 0.000 1.293 224 Y CB -0.044 38.465 38.460 0.081 0.000 0.977 224 Y HN 0.009 nan 8.280 nan 0.000 0.556 225 R N -0.960 119.630 120.500 0.149 0.000 2.146 225 R HA -0.033 4.292 4.340 -0.025 0.000 0.206 225 R C 2.159 178.465 176.300 0.008 0.000 1.049 225 R CA 0.897 57.054 56.100 0.096 0.000 1.029 225 R CB -0.198 30.161 30.300 0.098 0.000 0.949 225 R HN 0.319 nan 8.270 nan 0.000 0.471 226 E N -0.097 120.084 120.200 -0.032 0.000 2.072 226 E HA -0.108 4.227 4.350 -0.025 0.000 0.190 226 E C 0.863 177.442 176.600 -0.036 0.000 0.982 226 E CA 1.474 57.848 56.400 -0.043 0.000 0.803 226 E CB 0.324 29.980 29.700 -0.073 0.000 0.755 226 E HN 0.425 nan 8.360 nan 0.000 0.453 227 G N 0.500 109.276 108.800 -0.040 0.000 3.254 227 G HA2 -0.113 3.832 3.960 -0.025 0.000 0.219 227 G HA3 -0.113 3.832 3.960 -0.025 0.000 0.219 227 G C 0.555 175.428 174.900 -0.045 0.000 0.964 227 G CA -0.092 44.972 45.100 -0.059 0.000 0.823 227 G HN 0.057 nan 8.290 nan 0.000 0.579 228 K N 1.965 122.379 120.400 0.025 0.000 2.706 228 K HA 0.272 4.577 4.320 -0.025 0.000 0.217 228 K C 2.264 178.877 176.600 0.022 0.000 1.019 228 K CA 0.298 56.622 56.287 0.062 0.000 1.181 228 K CB -0.266 32.354 32.500 0.200 0.000 0.940 228 K HN 0.647 nan 8.250 nan 0.000 0.491 229 L N -0.923 120.255 121.223 -0.074 0.000 1.915 229 L HA -0.184 4.141 4.340 -0.025 0.000 0.225 229 L C 2.131 179.011 176.870 0.017 0.000 1.084 229 L CA 1.538 56.316 54.840 -0.103 0.000 0.788 229 L CB -0.650 41.145 42.059 -0.440 0.000 0.892 229 L HN 0.136 nan 8.230 nan 0.000 0.434 230 E N -0.744 119.461 120.200 0.010 0.000 2.489 230 E HA -0.100 4.235 4.350 -0.025 0.000 0.193 230 E C 1.728 178.270 176.600 -0.097 0.000 1.057 230 E CA 0.158 56.557 56.400 -0.002 0.000 0.866 230 E CB 0.299 30.029 29.700 0.050 0.000 0.916 230 E HN 0.539 nan 8.360 nan 0.000 0.500 231 E N -0.288 119.873 120.200 -0.066 0.000 2.021 231 E HA -0.135 4.200 4.350 -0.025 0.000 0.189 231 E C 1.462 178.006 176.600 -0.093 0.000 0.980 231 E CA 0.945 57.303 56.400 -0.069 0.000 0.803 231 E CB -0.400 29.283 29.700 -0.029 0.000 0.766 231 E HN 0.305 nan 8.360 nan 0.000 0.449 232 Y N 1.059 121.225 120.300 -0.224 0.000 2.256 232 Y HA -0.235 4.301 4.550 -0.022 0.000 0.288 232 Y C 2.005 177.723 175.900 -0.302 0.000 1.155 232 Y CA 1.362 59.252 58.100 -0.349 0.000 1.203 232 Y CB -0.011 37.999 38.460 -0.751 0.000 0.980 232 Y HN 0.039 nan 8.280 nan 0.000 0.530 233 V N -0.867 118.870 119.914 -0.296 0.000 2.594 233 V HA -0.236 3.869 4.120 -0.025 0.000 0.253 233 V C 2.263 178.185 176.094 -0.286 0.000 1.069 233 V CA 2.229 64.333 62.300 -0.326 0.000 1.082 233 V CB -0.811 30.795 31.823 -0.361 0.000 0.680 233 V HN 0.441 nan 8.190 nan 0.000 0.469 234 R N 1.129 121.472 120.500 -0.261 0.000 2.112 234 R HA -0.040 4.285 4.340 -0.025 0.000 0.216 234 R C 2.625 178.817 176.300 -0.179 0.000 1.080 234 R CA 1.263 57.252 56.100 -0.184 0.000 0.996 234 R CB -0.268 29.919 30.300 -0.189 0.000 0.902 234 R HN 0.760 nan 8.270 nan 0.000 0.449 235 S N 0.654 116.193 115.700 -0.268 0.000 2.365 235 S HA -0.175 4.280 4.470 -0.025 0.000 0.225 235 S C 2.096 176.534 174.600 -0.270 0.000 1.039 235 S CA 1.801 59.845 58.200 -0.260 0.000 1.033 235 S CB -1.087 61.940 63.200 -0.290 0.000 0.887 235 S HN 0.293 nan 8.310 nan 0.000 0.447 236 V N -2.121 117.567 119.914 -0.376 0.000 2.591 236 V HA 0.026 4.131 4.120 -0.025 0.000 0.249 236 V C 2.211 178.297 176.094 -0.013 0.000 1.053 236 V CA 1.210 63.398 62.300 -0.188 0.000 1.068 236 V CB -1.554 30.167 31.823 -0.170 0.000 0.689 236 V HN 0.398 nan 8.190 nan 0.000 0.462 237 Y N 1.588 121.790 120.300 -0.163 0.000 2.034 237 Y HA -0.154 4.386 4.550 -0.016 0.000 0.269 237 Y C 2.344 178.173 175.900 -0.118 0.000 1.125 237 Y CA 2.109 60.135 58.100 -0.124 0.000 1.097 237 Y CB -0.766 37.587 38.460 -0.178 0.000 0.978 237 Y HN 0.168 nan 8.280 nan 0.000 0.480 238 L N 0.213 121.539 121.223 0.172 0.000 2.137 238 L HA -0.291 4.034 4.340 -0.025 0.000 0.213 238 L C 2.499 179.348 176.870 -0.035 0.000 1.085 238 L CA 1.936 56.796 54.840 0.034 0.000 0.760 238 L CB -0.650 41.371 42.059 -0.063 0.000 0.893 238 L HN 0.420 nan 8.230 nan 0.000 0.434 239 E N -0.104 120.025 120.200 -0.119 0.000 2.015 239 E HA -0.222 4.113 4.350 -0.025 0.000 0.191 239 E C 1.993 178.381 176.600 -0.353 0.000 0.991 239 E CA 1.374 57.603 56.400 -0.285 0.000 0.802 239 E CB -0.120 29.309 29.700 -0.451 0.000 0.759 239 E HN 0.467 nan 8.360 nan 0.000 0.447 240 Y N 0.289 120.475 120.300 -0.189 0.000 2.546 240 Y HA -0.005 4.529 4.550 -0.026 0.000 0.287 240 Y C 2.045 177.843 175.900 -0.170 0.000 1.158 240 Y CA 0.916 58.843 58.100 -0.288 0.000 1.307 240 Y CB 0.086 38.369 38.460 -0.296 0.000 1.036 240 Y HN 0.071 nan 8.280 nan 0.000 0.532 241 K N 0.038 120.471 120.400 0.055 0.000 2.067 241 K HA -0.083 4.222 4.320 -0.025 0.000 0.203 241 K C 1.813 178.484 176.600 0.119 0.000 1.048 241 K CA 1.379 57.734 56.287 0.112 0.000 0.954 241 K CB -0.236 32.419 32.500 0.259 0.000 0.737 241 K HN -0.009 nan 8.250 nan 0.000 0.444 242 Q N 0.734 120.560 119.800 0.043 0.000 2.123 242 Q HA -0.025 4.300 4.340 -0.025 0.000 0.199 242 Q C 1.833 177.846 176.000 0.022 0.000 0.966 242 Q CA 1.189 57.010 55.803 0.029 0.000 0.845 242 Q CB 0.010 28.734 28.738 -0.023 0.000 0.907 242 Q HN 0.391 nan 8.270 nan 0.000 0.439 243 K N -0.358 120.010 120.400 -0.053 0.000 2.283 243 K HA -0.169 4.136 4.320 -0.025 0.000 0.202 243 K C 1.855 178.472 176.600 0.028 0.000 1.048 243 K CA 0.696 56.918 56.287 -0.108 0.000 0.948 243 K CB -0.006 32.281 32.500 -0.355 0.000 0.742 243 K HN 0.138 nan 8.250 nan 0.000 0.458 244 Y N 1.209 121.502 120.300 -0.012 0.000 2.206 244 Y HA -0.127 4.408 4.550 -0.026 0.000 0.292 244 Y C 1.662 177.620 175.900 0.096 0.000 1.123 244 Y CA 1.474 59.652 58.100 0.129 0.000 1.142 244 Y CB 0.084 38.611 38.460 0.111 0.000 1.006 244 Y HN 0.069 nan 8.280 nan 0.000 0.518 245 D N 0.246 120.795 120.400 0.248 0.000 2.183 245 D HA -0.186 4.439 4.640 -0.025 0.000 0.203 245 D C 1.902 178.221 176.300 0.031 0.000 0.969 245 D CA 1.252 55.324 54.000 0.121 0.000 0.842 245 D CB -0.229 40.661 40.800 0.149 0.000 0.957 245 D HN 0.610 nan 8.370 nan 0.000 0.484 246 E N 0.334 120.556 120.200 0.037 0.000 2.209 246 E HA -0.193 4.142 4.350 -0.025 0.000 0.196 246 E C 1.465 178.072 176.600 0.010 0.000 0.993 246 E CA 0.810 57.219 56.400 0.016 0.000 0.819 246 E CB 0.199 29.903 29.700 0.007 0.000 0.745 246 E HN 0.152 nan 8.360 nan 0.000 0.477 247 L N -0.350 120.874 121.223 0.002 0.000 2.500 247 L HA 0.080 4.405 4.340 -0.025 0.000 0.219 247 L C 2.021 178.861 176.870 -0.049 0.000 1.057 247 L CA 0.232 55.067 54.840 -0.009 0.000 0.854 247 L CB -0.177 41.899 42.059 0.029 0.000 1.078 247 L HN 0.103 nan 8.230 nan 0.000 0.480 248 I N -0.168 120.321 120.570 -0.135 0.000 2.567 248 I HA -0.228 3.927 4.170 -0.025 0.000 0.257 248 I C 2.510 178.619 176.117 -0.013 0.000 1.184 248 I CA 1.338 62.553 61.300 -0.142 0.000 1.451 248 I CB -0.206 37.589 38.000 -0.342 0.000 1.089 248 I HN 0.357 nan 8.210 nan 0.000 0.441 249 S N 0.947 116.644 115.700 -0.005 0.000 2.428 249 S HA -0.101 4.354 4.470 -0.025 0.000 0.230 249 S C 1.230 175.849 174.600 0.032 0.000 1.014 249 S CA 0.870 59.083 58.200 0.020 0.000 0.957 249 S CB -0.891 62.317 63.200 0.013 0.000 0.784 249 S HN 0.674 nan 8.310 nan 0.000 0.499 250 N N 0.851 119.564 118.700 0.022 0.000 2.546 250 N HA 0.405 5.130 4.740 -0.025 0.000 0.286 250 N C -0.757 174.760 175.510 0.012 0.000 1.259 250 N CA -0.439 52.619 53.050 0.012 0.000 0.939 250 N CB -0.195 38.290 38.487 -0.003 0.000 1.243 250 N HN 0.442 nan 8.380 nan 0.000 0.511 251 I N 0.288 120.897 120.570 0.065 0.000 2.499 251 I HA 0.335 4.490 4.170 -0.025 0.000 0.288 251 I C -2.178 173.956 176.117 0.028 0.000 1.048 251 I CA -2.574 58.755 61.300 0.048 0.000 1.062 251 I CB 2.534 40.644 38.000 0.182 0.000 1.238 251 I HN -0.046 nan 8.210 nan 0.000 0.426 252 P HA 0.034 nan 4.420 nan 0.000 0.254 252 P C -0.841 176.261 177.300 -0.330 0.000 1.467 252 P CA 0.705 63.675 63.100 -0.216 0.000 1.281 252 P CB -0.488 31.030 31.700 -0.304 0.000 1.754 253 F N 0.405 120.326 119.950 -0.047 0.000 2.497 253 F HA 0.352 4.867 4.527 -0.020 0.000 0.331 253 F C 1.574 177.382 175.800 0.013 0.000 1.060 253 F CA -0.738 57.262 58.000 -0.000 0.000 0.989 253 F CB 1.306 40.332 39.000 0.043 0.000 1.245 253 F HN 0.093 nan 8.300 nan 0.000 0.486 254 Q N -0.034 119.934 119.800 0.280 0.000 2.308 254 Q HA 0.160 4.485 4.340 -0.025 0.000 0.207 254 Q C 1.096 177.169 176.000 0.121 0.000 1.035 254 Q CA 0.149 56.054 55.803 0.170 0.000 1.008 254 Q CB 1.279 30.140 28.738 0.206 0.000 1.168 254 Q HN 0.861 nan 8.270 nan 0.000 0.565 255 S N 0.078 115.796 115.700 0.030 0.000 2.325 255 S HA -0.159 4.296 4.470 -0.025 0.000 0.213 255 S C 1.738 176.276 174.600 -0.104 0.000 1.031 255 S CA 1.121 59.307 58.200 -0.023 0.000 0.984 255 S CB -0.343 62.833 63.200 -0.040 0.000 0.939 255 S HN 0.640 nan 8.310 nan 0.000 0.438 256 K N 0.936 121.183 120.400 -0.254 0.000 2.127 256 K HA -0.168 4.137 4.320 -0.025 0.000 0.208 256 K C -0.074 176.213 176.600 -0.521 0.000 1.047 256 K CA 1.367 57.366 56.287 -0.480 0.000 0.927 256 K CB -0.277 31.739 32.500 -0.807 0.000 0.716 256 K HN 0.656 nan 8.250 nan 0.000 0.450 257 Y N 0.480 120.755 120.300 -0.041 0.000 2.793 257 Y HA 0.208 4.743 4.550 -0.025 0.000 0.374 257 Y C 0.498 176.381 175.900 -0.030 0.000 1.135 257 Y CA -0.864 57.187 58.100 -0.083 0.000 1.451 257 Y CB 0.672 38.984 38.460 -0.246 0.000 1.541 257 Y HN 0.028 nan 8.280 nan 0.000 0.546 258 L N 0.114 121.377 121.223 0.066 0.000 3.112 258 L HA 0.070 4.395 4.340 -0.025 0.000 0.166 258 L C 2.310 179.194 176.870 0.024 0.000 1.170 258 L CA 1.394 56.253 54.840 0.033 0.000 0.854 258 L CB -0.633 41.452 42.059 0.044 0.000 1.424 258 L HN 0.318 nan 8.230 nan 0.000 0.542 259 S N -0.547 115.170 115.700 0.028 0.000 2.374 259 S HA -0.251 4.204 4.470 -0.025 0.000 0.227 259 S C 1.681 176.312 174.600 0.052 0.000 1.037 259 S CA 1.787 60.005 58.200 0.031 0.000 1.024 259 S CB -0.720 62.490 63.200 0.016 0.000 0.861 259 S HN 0.521 nan 8.310 nan 0.000 0.456 260 E N 0.827 121.073 120.200 0.077 0.000 2.085 260 E HA -0.103 4.232 4.350 -0.025 0.000 0.194 260 E C 1.963 178.634 176.600 0.118 0.000 0.994 260 E CA 1.517 57.979 56.400 0.103 0.000 0.801 260 E CB -0.413 29.404 29.700 0.194 0.000 0.743 260 E HN 0.511 nan 8.360 nan 0.000 0.453 261 I N 1.111 121.786 120.570 0.175 0.000 2.208 261 I HA -0.293 3.862 4.170 -0.025 0.000 0.245 261 I C 2.169 178.430 176.117 0.241 0.000 1.097 261 I CA 1.443 62.863 61.300 0.199 0.000 1.363 261 I CB -0.360 37.633 38.000 -0.012 0.000 1.051 261 I HN 0.030 nan 8.210 nan 0.000 0.413 262 R N -0.202 120.400 120.500 0.170 0.000 2.088 262 R HA -0.040 4.285 4.340 -0.025 0.000 0.232 262 R C 1.176 177.561 176.300 0.142 0.000 1.136 262 R CA 1.611 57.844 56.100 0.222 0.000 0.926 262 R CB -0.846 29.521 30.300 0.112 0.000 0.837 262 R HN 0.211 nan 8.270 nan 0.000 0.429 263 S N 1.229 116.962 115.700 0.055 0.000 4.183 263 S HA 0.090 4.545 4.470 -0.025 0.000 0.195 263 S C 0.525 175.098 174.600 -0.045 0.000 1.421 263 S CA -0.131 58.065 58.200 -0.007 0.000 0.920 263 S CB 0.294 63.485 63.200 -0.016 0.000 1.525 263 S HN 0.143 nan 8.310 nan 0.000 0.447 264 L N 2.459 123.634 121.223 -0.079 0.000 2.694 264 L HA 0.340 4.665 4.340 -0.025 0.000 0.228 264 L C -1.628 175.147 176.870 -0.159 0.000 1.048 264 L CA 0.107 54.877 54.840 -0.116 0.000 0.887 264 L CB -0.490 41.519 42.059 -0.083 0.000 1.265 264 L HN 0.149 nan 8.230 nan 0.000 0.492 265 P HA -0.164 nan 4.420 nan 0.000 0.220 265 P C 0.869 178.132 177.300 -0.061 0.000 1.144 265 P CA 1.238 64.171 63.100 -0.277 0.000 0.800 265 P CB 0.215 31.706 31.700 -0.348 0.000 0.772 266 E N -1.557 118.637 120.200 -0.011 0.000 2.072 266 E HA -0.130 4.205 4.350 -0.025 0.000 0.191 266 E C 1.690 178.307 176.600 0.029 0.000 0.985 266 E CA 0.806 57.223 56.400 0.028 0.000 0.801 266 E CB -1.065 28.621 29.700 -0.023 0.000 0.750 266 E HN 0.274 nan 8.360 nan 0.000 0.452 267 F N 0.850 120.673 119.950 -0.212 0.000 2.043 267 F HA -0.219 4.293 4.527 -0.025 0.000 0.297 267 F C 1.198 176.778 175.800 -0.368 0.000 1.118 267 F CA 0.856 58.669 58.000 -0.312 0.000 1.202 267 F CB 0.030 38.796 39.000 -0.389 0.000 0.965 267 F HN -0.045 nan 8.300 nan 0.000 0.482 268 L N 0.407 121.382 121.223 -0.413 0.000 2.855 268 L HA -0.003 4.322 4.340 -0.025 0.000 0.257 268 L C 0.965 177.713 176.870 -0.203 0.000 1.206 268 L CA 0.365 54.937 54.840 -0.447 0.000 1.042 268 L CB -0.751 41.100 42.059 -0.346 0.000 1.321 268 L HN 0.352 nan 8.230 nan 0.000 0.417 269 A N -1.332 121.403 122.820 -0.142 0.000 1.690 269 A HA 0.079 4.384 4.320 -0.025 0.000 0.213 269 A C 1.702 179.277 177.584 -0.015 0.000 1.785 269 A CA -0.082 51.936 52.037 -0.031 0.000 1.230 269 A CB -0.005 19.069 19.000 0.123 0.000 1.175 269 A HN 0.273 nan 8.150 nan 0.000 0.468 270 N N 1.117 119.812 118.700 -0.009 0.000 2.171 270 N HA -0.000 4.725 4.740 -0.025 0.000 0.184 270 N C 1.704 177.226 175.510 0.021 0.000 1.021 270 N CA 1.639 54.699 53.050 0.017 0.000 0.854 270 N CB -0.398 38.106 38.487 0.027 0.000 0.994 270 N HN 0.434 nan 8.380 nan 0.000 0.426 271 G N -0.487 108.299 108.800 -0.024 0.000 2.559 271 G HA2 -0.110 3.835 3.960 -0.025 0.000 0.216 271 G HA3 -0.110 3.835 3.960 -0.025 0.000 0.216 271 G C 0.992 175.907 174.900 0.024 0.000 1.126 271 G CA 0.342 45.429 45.100 -0.022 0.000 0.778 271 G HN 0.244 nan 8.290 nan 0.000 0.543 272 L N -0.597 120.614 121.223 -0.020 0.000 2.906 272 L HA 0.564 4.889 4.340 -0.025 0.000 0.255 272 L C 1.165 178.058 176.870 0.039 0.000 1.166 272 L CA 0.174 55.021 54.840 0.012 0.000 0.977 272 L CB 0.771 42.770 42.059 -0.100 0.000 1.313 272 L HN 0.079 nan 8.230 nan 0.000 0.549 273 L N -1.015 120.243 121.223 0.058 0.000 3.016 273 L HA 0.320 4.645 4.340 -0.025 0.000 0.267 273 L C 1.112 178.030 176.870 0.080 0.000 1.182 273 L CA 0.183 55.082 54.840 0.098 0.000 0.997 273 L CB 0.036 42.162 42.059 0.113 0.000 1.354 273 L HN 0.030 nan 8.230 nan 0.000 0.569 274 K N -0.362 120.081 120.400 0.071 0.000 2.862 274 K HA 0.057 4.362 4.320 -0.025 0.000 0.229 274 K C 0.938 177.575 176.600 0.062 0.000 1.107 274 K CA 0.090 56.419 56.287 0.069 0.000 1.222 274 K CB 0.349 32.898 32.500 0.082 0.000 1.067 274 K HN 0.219 nan 8.250 nan 0.000 0.464 275 E N 0.043 120.274 120.200 0.052 0.000 2.098 275 E HA 0.261 4.596 4.350 -0.025 0.000 0.196 275 E C -0.267 176.347 176.600 0.025 0.000 0.955 275 E CA 0.608 57.030 56.400 0.036 0.000 0.936 275 E CB 0.374 30.088 29.700 0.024 0.000 1.054 275 E HN 0.329 nan 8.360 nan 0.000 0.482 276 A N 0.000 122.828 122.820 0.013 0.000 2.254 276 A HA 0.000 4.305 4.320 -0.025 0.000 0.244 276 A CA 0.000 52.041 52.037 0.007 0.000 0.836 276 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486