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 2rkt_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXAFKIQLDT LGQLPGXXXI YTQISLLYPV SDSSQYPTIV STFEQGLKRF DATA SEQUENCE SEAVPWVAGQ VKAEGISEGN TGTSFIVPFE DVPRVVVKDL RDDPSAPTIE DATA SEQUENCE GXRKAGYPXA XFDENIIAPR KTLPIGPGTG PDDPKPVILL QLNFIKGGLI DATA SEQUENCE LTVNGQHGAX DXVGQDAVIR LLSKACRNDP FTEEEXTAXN LDRKTIVPYL DATA SEQUENCE ENYTIGPEVD HQIVKADVAG GXXXXXPVSA SWAFFTFSPK AXSELKDAAT DATA SEQUENCE KTLXXXXXFV STDDALSAFI WKSASRVRLE RIDGSAPTEF CRAVDARPAX DATA SEQUENCE GVSNNYPGLL QNXTYHNSTI GEIANESLGA TASRLRSXXD PASXRQRTRG DATA SEQUENCE LATYLHNNPD KSNVSLTADA DPSTSVXLSS WAKVGLWDYD FGLGLGKPET DATA SEQUENCE VRRPIFEPVE SLXYFXPKKP DGEFCAALSL RDEDXDRLKA DKEWTKYAQY DATA SEQUENCE VG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.007 0.000 1.055 0 S CA 0.000 58.202 58.200 0.003 0.000 1.107 0 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 F N -1.272 118.710 119.950 0.053 0.000 2.665 3 F HA 0.837 5.365 4.527 0.003 0.000 0.308 3 F C -0.719 175.111 175.800 0.050 0.000 1.112 3 F CA -0.797 57.241 58.000 0.064 0.000 0.972 3 F CB 2.019 41.087 39.000 0.114 0.000 1.295 3 F HN 0.591 nan 8.300 nan 0.000 0.440 4 K N 3.362 123.909 120.400 0.245 0.000 2.756 4 K HA 0.561 4.882 4.320 0.003 0.000 0.218 4 K C -2.027 174.736 176.600 0.272 0.000 1.057 4 K CA -0.259 56.133 56.287 0.175 0.000 1.056 4 K CB 0.729 33.198 32.500 -0.052 0.000 1.235 4 K HN 0.807 nan 8.250 nan 0.000 0.547 5 I N 3.392 124.134 120.570 0.287 0.000 2.306 5 I HA 0.144 4.316 4.170 0.003 0.000 0.288 5 I C 0.349 176.544 176.117 0.130 0.000 1.036 5 I CA -0.682 60.696 61.300 0.130 0.000 1.221 5 I CB 1.362 39.294 38.000 -0.115 0.000 1.385 5 I HN 0.511 nan 8.210 nan 0.000 0.472 6 Q N 5.930 125.812 119.800 0.137 0.000 2.283 6 Q HA 0.130 4.472 4.340 0.003 0.000 0.301 6 Q C -0.418 175.448 176.000 -0.224 0.000 1.063 6 Q CA -0.118 55.530 55.803 -0.259 0.000 0.952 6 Q CB 0.704 29.305 28.738 -0.227 0.000 1.166 6 Q HN 0.548 nan 8.270 nan 0.000 0.381 7 L N 3.382 124.433 121.223 -0.288 0.000 2.499 7 L HA -0.015 4.327 4.340 0.003 0.000 0.281 7 L C 0.485 177.280 176.870 -0.125 0.000 1.234 7 L CA -0.155 54.573 54.840 -0.187 0.000 0.839 7 L CB 0.083 42.042 42.059 -0.167 0.000 1.104 7 L HN 0.693 nan 8.230 nan 0.000 0.500 8 D N 1.434 121.793 120.400 -0.068 0.000 2.703 8 D HA -0.102 4.539 4.640 0.003 0.000 0.225 8 D C 1.179 177.469 176.300 -0.017 0.000 1.119 8 D CA 0.438 54.430 54.000 -0.013 0.000 0.845 8 D CB 0.849 41.670 40.800 0.035 0.000 1.182 8 D HN 0.643 nan 8.370 nan 0.000 0.493 9 T N 2.793 117.357 114.554 0.017 0.000 2.759 9 T HA -0.161 4.190 4.350 0.003 0.000 0.269 9 T C 2.100 176.829 174.700 0.048 0.000 1.042 9 T CA 0.778 62.913 62.100 0.058 0.000 1.140 9 T CB -0.038 68.930 68.868 0.167 0.000 0.864 9 T HN 0.362 nan 8.240 nan 0.000 0.455 10 L N 0.542 121.794 121.223 0.048 0.000 2.187 10 L HA -0.018 4.324 4.340 0.003 0.000 0.213 10 L C 2.696 179.576 176.870 0.017 0.000 1.100 10 L CA 1.107 55.973 54.840 0.043 0.000 0.765 10 L CB -0.609 41.481 42.059 0.051 0.000 0.904 10 L HN 0.343 nan 8.230 nan 0.000 0.437 11 G N -1.600 107.200 108.800 0.000 0.000 2.985 11 G HA2 -0.081 3.881 3.960 0.003 0.000 0.209 11 G HA3 -0.081 3.881 3.960 0.003 0.000 0.209 11 G C 1.258 176.132 174.900 -0.044 0.000 1.165 11 G CA -0.181 44.904 45.100 -0.026 0.000 0.776 11 G HN 0.254 nan 8.290 nan 0.000 0.541 12 Q N 0.288 120.068 119.800 -0.033 0.000 2.365 12 Q HA 0.183 4.524 4.340 0.003 0.000 0.203 12 Q C 0.650 176.636 176.000 -0.025 0.000 0.929 12 Q CA -0.063 55.715 55.803 -0.042 0.000 0.948 12 Q CB 0.186 28.899 28.738 -0.041 0.000 1.043 12 Q HN 0.466 nan 8.270 nan 0.000 0.505 13 L N 2.802 124.015 121.223 -0.017 0.000 2.562 13 L HA 0.029 4.371 4.340 0.003 0.000 0.271 13 L C -1.187 175.671 176.870 -0.020 0.000 1.167 13 L CA -1.090 53.744 54.840 -0.011 0.000 0.917 13 L CB -0.284 41.767 42.059 -0.013 0.000 1.187 13 L HN -0.144 nan 8.230 nan 0.000 0.482 14 P HA -0.154 nan 4.420 nan 0.000 0.229 14 P C 1.146 178.441 177.300 -0.009 0.000 1.147 14 P CA 0.638 63.733 63.100 -0.009 0.000 0.766 14 P CB -0.059 31.642 31.700 0.001 0.000 0.775 20 Y N 3.068 123.369 120.300 0.001 0.000 2.331 20 Y HA 0.645 5.197 4.550 0.003 0.000 0.338 20 Y C 1.072 176.912 175.900 -0.101 0.000 0.992 20 Y CA -0.566 57.510 58.100 -0.040 0.000 1.121 20 Y CB 2.223 40.651 38.460 -0.054 0.000 1.184 20 Y HN 0.723 nan 8.280 nan 0.000 0.469 21 T N 4.837 119.363 114.554 -0.047 0.000 2.761 21 T HA 0.226 4.578 4.350 0.003 0.000 0.296 21 T C -0.296 174.336 174.700 -0.114 0.000 0.934 21 T CA -0.561 61.452 62.100 -0.145 0.000 1.091 21 T CB 0.144 68.809 68.868 -0.339 0.000 0.896 21 T HN 0.521 nan 8.240 nan 0.000 0.515 22 Q N 1.959 121.682 119.800 -0.128 0.000 2.266 22 Q HA 0.751 5.092 4.340 0.003 0.000 0.261 22 Q C -0.896 175.025 176.000 -0.132 0.000 0.985 22 Q CA -0.910 54.831 55.803 -0.103 0.000 0.873 22 Q CB 2.229 30.918 28.738 -0.082 0.000 1.306 22 Q HN 0.527 nan 8.270 nan 0.000 0.447 23 I N 0.072 120.570 120.570 -0.121 0.000 2.752 23 I HA 0.383 4.554 4.170 0.003 0.000 0.295 23 I C -1.536 174.523 176.117 -0.098 0.000 1.219 23 I CA -0.074 61.146 61.300 -0.134 0.000 1.030 23 I CB 2.621 40.486 38.000 -0.226 0.000 1.259 23 I HN 0.547 nan 8.210 nan 0.000 0.423 24 S N 6.483 122.102 115.700 -0.136 0.000 2.526 24 S HA 0.821 5.292 4.470 0.003 0.000 0.293 24 S C -1.348 173.153 174.600 -0.165 0.000 1.092 24 S CA -0.491 57.659 58.200 -0.083 0.000 0.980 24 S CB 1.656 64.888 63.200 0.053 0.000 1.048 24 S HN 0.403 nan 8.310 nan 0.000 0.483 25 L N 2.782 123.953 121.223 -0.086 0.000 2.349 25 L HA 0.584 4.926 4.340 0.003 0.000 0.278 25 L C -0.826 175.942 176.870 -0.171 0.000 0.996 25 L CA -0.383 54.322 54.840 -0.226 0.000 0.825 25 L CB 1.470 43.452 42.059 -0.129 0.000 1.243 25 L HN 0.595 nan 8.230 nan 0.000 0.412 26 L N 4.242 125.299 121.223 -0.277 0.000 2.295 26 L HA 0.608 4.949 4.340 0.003 0.000 0.285 26 L C -1.413 175.243 176.870 -0.356 0.000 1.035 26 L CA 0.111 54.880 54.840 -0.118 0.000 0.806 26 L CB 0.719 42.817 42.059 0.066 0.000 1.214 26 L HN 0.408 nan 8.230 nan 0.000 0.426 27 Y N 5.164 125.503 120.300 0.064 0.000 2.462 27 Y HA 0.615 5.166 4.550 0.003 0.000 0.346 27 Y C -2.240 173.702 175.900 0.069 0.000 0.976 27 Y CA -2.283 55.854 58.100 0.061 0.000 1.044 27 Y CB 1.570 40.066 38.460 0.059 0.000 1.230 27 Y HN 0.525 nan 8.280 nan 0.000 0.455 28 P HA 0.217 nan 4.420 nan 0.000 0.278 28 P C -1.002 176.353 177.300 0.091 0.000 1.238 28 P CA -0.211 62.971 63.100 0.137 0.000 0.794 28 P CB 1.898 33.664 31.700 0.109 0.000 0.955 29 V N 2.037 121.969 119.914 0.029 0.000 2.488 29 V HA 0.105 4.227 4.120 0.003 0.000 0.293 29 V C 1.603 177.634 176.094 -0.105 0.000 1.027 29 V CA -0.066 62.175 62.300 -0.098 0.000 0.862 29 V CB 1.026 32.704 31.823 -0.242 0.000 1.008 29 V HN 0.684 nan 8.190 nan 0.000 0.428 30 S N 2.908 118.548 115.700 -0.101 0.000 2.368 30 S HA -0.059 4.412 4.470 0.003 0.000 0.224 30 S C 0.633 175.178 174.600 -0.093 0.000 1.029 30 S CA 1.471 59.629 58.200 -0.071 0.000 0.988 30 S CB 0.020 63.189 63.200 -0.051 0.000 0.838 30 S HN 0.846 nan 8.310 nan 0.000 0.462 31 D N -0.726 119.581 120.400 -0.155 0.000 2.787 31 D HA 0.409 5.050 4.640 0.003 0.000 0.246 31 D C 0.351 176.502 176.300 -0.248 0.000 1.150 31 D CA -0.230 53.685 54.000 -0.141 0.000 0.864 31 D CB 2.186 42.924 40.800 -0.103 0.000 1.481 31 D HN 0.086 nan 8.370 nan 0.000 0.509 32 S N 0.975 116.585 115.700 -0.151 0.000 2.440 32 S HA -0.200 4.272 4.470 0.003 0.000 0.240 32 S C 1.944 176.482 174.600 -0.105 0.000 1.014 32 S CA 1.504 59.648 58.200 -0.093 0.000 0.980 32 S CB -0.153 63.136 63.200 0.148 0.000 0.775 32 S HN 0.672 nan 8.310 nan 0.000 0.499 33 S N 1.526 117.166 115.700 -0.100 0.000 2.440 33 S HA -0.235 4.236 4.470 0.003 0.000 0.240 33 S C 1.581 176.100 174.600 -0.135 0.000 1.014 33 S CA 1.128 59.278 58.200 -0.082 0.000 0.980 33 S CB -0.473 62.690 63.200 -0.063 0.000 0.775 33 S HN 0.628 nan 8.310 nan 0.000 0.499 34 Q N -0.660 118.976 119.800 -0.273 0.000 2.311 34 Q HA 0.052 4.393 4.340 0.003 0.000 0.203 34 Q C 1.504 177.327 176.000 -0.294 0.000 0.954 34 Q CA 1.024 56.648 55.803 -0.298 0.000 0.885 34 Q CB -0.316 28.202 28.738 -0.366 0.000 0.963 34 Q HN 0.705 nan 8.270 nan 0.000 0.471 35 Y N 0.588 120.729 120.300 -0.264 0.000 2.165 35 Y HA -0.171 4.380 4.550 0.003 0.000 0.286 35 Y C -0.618 175.184 175.900 -0.163 0.000 1.155 35 Y CA 1.028 58.891 58.100 -0.396 0.000 1.164 35 Y CB -1.656 36.255 38.460 -0.914 0.000 0.978 35 Y HN 0.196 nan 8.280 nan 0.000 0.513 36 P HA -0.130 nan 4.420 nan 0.000 0.215 36 P C 1.531 178.868 177.300 0.063 0.000 1.153 36 P CA 2.291 65.440 63.100 0.082 0.000 0.853 36 P CB -0.128 31.605 31.700 0.055 0.000 0.788 37 T N -0.868 113.700 114.554 0.022 0.000 2.951 37 T HA -0.029 4.322 4.350 0.003 0.000 0.268 37 T C 1.763 176.482 174.700 0.032 0.000 1.073 37 T CA 0.767 62.877 62.100 0.017 0.000 1.134 37 T CB -0.763 68.098 68.868 -0.012 0.000 0.884 37 T HN 0.052 nan 8.240 nan 0.000 0.479 38 I N 0.670 121.254 120.570 0.023 0.000 2.142 38 I HA -0.167 4.005 4.170 0.003 0.000 0.240 38 I C 2.453 178.644 176.117 0.124 0.000 1.078 38 I CA 1.047 62.373 61.300 0.044 0.000 1.343 38 I CB -0.372 37.638 38.000 0.016 0.000 1.046 38 I HN 0.077 nan 8.210 nan 0.000 0.405 39 V N 0.812 120.824 119.914 0.164 0.000 2.295 39 V HA -0.282 3.840 4.120 0.003 0.000 0.246 39 V C 2.634 178.837 176.094 0.182 0.000 1.049 39 V CA 2.303 64.723 62.300 0.200 0.000 1.024 39 V CB -0.785 31.169 31.823 0.219 0.000 0.648 39 V HN 0.617 nan 8.190 nan 0.000 0.447 40 S N -0.838 114.937 115.700 0.125 0.000 2.383 40 S HA -0.205 4.266 4.470 0.003 0.000 0.227 40 S C 1.936 176.589 174.600 0.088 0.000 1.026 40 S CA 1.796 60.051 58.200 0.092 0.000 0.981 40 S CB -0.767 62.469 63.200 0.059 0.000 0.818 40 S HN 0.555 nan 8.310 nan 0.000 0.472 41 T N 1.524 116.136 114.554 0.097 0.000 2.746 41 T HA 0.001 4.353 4.350 0.003 0.000 0.267 41 T C 1.254 176.027 174.700 0.121 0.000 1.039 41 T CA 1.494 63.647 62.100 0.088 0.000 1.142 41 T CB -0.587 68.331 68.868 0.083 0.000 0.866 41 T HN 0.476 nan 8.240 nan 0.000 0.444 42 F N 1.636 121.596 119.950 0.016 0.000 2.134 42 F HA -0.085 4.444 4.527 0.003 0.000 0.299 42 F C 2.427 178.239 175.800 0.020 0.000 1.097 42 F CA 1.370 59.376 58.000 0.009 0.000 1.264 42 F CB -0.040 38.943 39.000 -0.028 0.000 1.001 42 F HN 0.182 nan 8.300 nan 0.000 0.479 43 E N -0.556 119.700 120.200 0.094 0.000 2.072 43 E HA -0.282 4.069 4.350 0.003 0.000 0.191 43 E C 2.045 178.621 176.600 -0.039 0.000 0.985 43 E CA 1.120 57.528 56.400 0.012 0.000 0.801 43 E CB -0.263 29.475 29.700 0.063 0.000 0.750 43 E HN 0.309 nan 8.360 nan 0.000 0.452 44 Q N 0.658 120.448 119.800 -0.016 0.000 2.096 44 Q HA -0.121 4.221 4.340 0.003 0.000 0.204 44 Q C 2.020 177.993 176.000 -0.046 0.000 0.982 44 Q CA 2.018 57.808 55.803 -0.023 0.000 0.850 44 Q CB -0.742 27.990 28.738 -0.010 0.000 0.901 44 Q HN 0.284 nan 8.270 nan 0.000 0.422 45 G N 0.054 108.803 108.800 -0.085 0.000 2.402 45 G HA2 -0.182 3.779 3.960 0.003 0.000 0.216 45 G HA3 -0.182 3.779 3.960 0.003 0.000 0.216 45 G C 1.391 176.245 174.900 -0.077 0.000 1.162 45 G CA 0.703 45.746 45.100 -0.095 0.000 0.777 45 G HN 0.389 nan 8.290 nan 0.000 0.539 46 L N 0.102 121.217 121.223 -0.180 0.000 2.083 46 L HA -0.037 4.304 4.340 0.003 0.000 0.209 46 L C 2.812 179.667 176.870 -0.026 0.000 1.083 46 L CA 1.475 56.250 54.840 -0.110 0.000 0.752 46 L CB -0.221 41.723 42.059 -0.191 0.000 0.899 46 L HN 0.252 nan 8.230 nan 0.000 0.433 47 K N 0.390 120.772 120.400 -0.031 0.000 2.001 47 K HA -0.226 4.095 4.320 0.003 0.000 0.208 47 K C 2.337 178.947 176.600 0.017 0.000 1.048 47 K CA 1.236 57.515 56.287 -0.015 0.000 0.932 47 K CB -0.078 32.413 32.500 -0.015 0.000 0.715 47 K HN 0.068 nan 8.250 nan 0.000 0.437 48 R N -0.057 120.467 120.500 0.040 0.000 2.096 48 R HA -0.192 4.149 4.340 0.003 0.000 0.240 48 R C 2.252 178.678 176.300 0.209 0.000 1.139 48 R CA 1.975 58.128 56.100 0.089 0.000 0.952 48 R CB -0.480 29.853 30.300 0.054 0.000 0.854 48 R HN 0.367 nan 8.270 nan 0.000 0.436 49 F N 0.630 120.587 119.950 0.011 0.000 2.084 49 F HA -0.209 4.320 4.527 0.002 0.000 0.296 49 F C 2.283 177.997 175.800 -0.143 0.000 1.111 49 F CA 1.407 59.390 58.000 -0.028 0.000 1.224 49 F CB -0.028 38.918 39.000 -0.090 0.000 0.991 49 F HN 0.090 nan 8.300 nan 0.000 0.471 50 S N 0.283 115.888 115.700 -0.157 0.000 2.383 50 S HA -0.242 4.230 4.470 0.003 0.000 0.229 50 S C 1.562 176.067 174.600 -0.158 0.000 1.030 50 S CA 1.676 59.716 58.200 -0.267 0.000 1.002 50 S CB -0.460 62.648 63.200 -0.154 0.000 0.829 50 S HN 0.505 nan 8.310 nan 0.000 0.467 51 E N 1.094 121.265 120.200 -0.050 0.000 2.106 51 E HA -0.057 4.295 4.350 0.003 0.000 0.192 51 E C 2.363 178.957 176.600 -0.009 0.000 0.984 51 E CA 0.937 57.329 56.400 -0.013 0.000 0.806 51 E CB -0.227 29.484 29.700 0.020 0.000 0.750 51 E HN 0.531 nan 8.360 nan 0.000 0.458 52 A N 0.752 123.588 122.820 0.027 0.000 1.898 52 A HA -0.051 4.271 4.320 0.003 0.000 0.216 52 A C 1.303 178.805 177.584 -0.137 0.000 1.181 52 A CA 0.871 52.922 52.037 0.024 0.000 0.620 52 A CB 0.365 19.470 19.000 0.174 0.000 0.819 52 A HN 0.091 nan 8.150 nan 0.000 0.442 53 V N 0.029 119.751 119.914 -0.320 0.000 2.383 53 V HA 0.203 4.325 4.120 0.003 0.000 0.264 53 V C -2.179 173.497 176.094 -0.696 0.000 1.001 53 V CA -0.787 61.175 62.300 -0.564 0.000 0.828 53 V CB 1.170 32.485 31.823 -0.847 0.000 1.069 53 V HN 0.150 nan 8.190 nan 0.000 0.451 54 P HA -0.189 nan 4.420 nan 0.000 0.217 54 P C 1.715 178.686 177.300 -0.548 0.000 1.151 54 P CA 1.848 64.772 63.100 -0.293 0.000 0.849 54 P CB 0.053 31.755 31.700 0.004 0.000 0.787 55 W N 0.125 120.880 121.300 -0.909 0.000 2.421 55 W HA -0.082 4.580 4.660 0.002 0.000 0.270 55 W C 1.317 177.517 176.519 -0.532 0.000 1.233 55 W CA 1.003 57.577 57.345 -1.285 0.000 1.226 55 W CB -1.589 27.207 29.460 -1.107 0.000 1.121 55 W HN -0.109 nan 8.180 nan 0.000 0.579 56 V N 0.763 120.127 119.914 -0.916 0.000 2.867 56 V HA 0.053 4.174 4.120 0.003 0.000 0.260 56 V C 2.123 178.064 176.094 -0.254 0.000 1.099 56 V CA 1.977 63.849 62.300 -0.713 0.000 1.122 56 V CB -1.288 29.817 31.823 -1.197 0.000 0.708 56 V HN 0.135 nan 8.190 nan 0.000 0.490 57 A N 0.359 123.080 122.820 -0.164 0.000 2.307 57 A HA 0.615 4.936 4.320 0.003 0.000 0.218 57 A C 1.375 179.123 177.584 0.274 0.000 1.228 57 A CA 0.520 52.581 52.037 0.040 0.000 0.857 57 A CB -0.855 18.147 19.000 0.003 0.000 0.897 57 A HN 0.724 nan 8.150 nan 0.000 0.495 58 G N -0.352 108.662 108.800 0.357 0.000 2.510 58 G HA2 0.491 4.452 3.960 0.003 0.000 0.280 58 G HA3 0.491 4.452 3.960 0.003 0.000 0.280 58 G C -0.219 174.900 174.900 0.364 0.000 1.386 58 G CA -0.182 45.236 45.100 0.531 0.000 1.047 58 G HN 0.618 nan 8.290 nan 0.000 0.527 59 Q N -1.977 117.973 119.800 0.251 0.000 2.421 59 Q HA 0.610 4.951 4.340 0.003 0.000 0.280 59 Q C -1.573 174.466 176.000 0.065 0.000 1.085 59 Q CA -0.950 54.859 55.803 0.011 0.000 0.807 59 Q CB 2.260 30.804 28.738 -0.323 0.000 1.405 59 Q HN 0.288 nan 8.270 nan 0.000 0.419 60 V N 1.757 121.682 119.914 0.019 0.000 2.432 60 V HA 0.372 4.494 4.120 0.003 0.000 0.271 60 V C -0.386 175.722 176.094 0.024 0.000 1.046 60 V CA -0.245 62.072 62.300 0.029 0.000 0.945 60 V CB 0.744 32.559 31.823 -0.013 0.000 0.992 60 V HN 0.701 nan 8.190 nan 0.000 0.471 61 K N 3.554 123.999 120.400 0.076 0.000 2.463 61 K HA 0.734 5.055 4.320 0.003 0.000 0.255 61 K C -0.349 176.328 176.600 0.129 0.000 0.942 61 K CA -0.345 55.989 56.287 0.077 0.000 0.814 61 K CB 1.739 34.281 32.500 0.069 0.000 1.122 61 K HN 0.817 nan 8.250 nan 0.000 0.425 62 A N 3.705 126.576 122.820 0.084 0.000 2.354 62 A HA 0.426 4.747 4.320 0.003 0.000 0.269 62 A C -0.519 177.134 177.584 0.115 0.000 1.109 62 A CA -0.132 51.961 52.037 0.093 0.000 0.800 62 A CB 0.283 19.310 19.000 0.044 0.000 1.045 62 A HN 0.882 nan 8.150 nan 0.000 0.489 63 E N 0.217 120.512 120.200 0.157 0.000 2.459 63 E HA 0.635 4.987 4.350 0.003 0.000 0.275 63 E C 0.346 177.013 176.600 0.112 0.000 0.987 63 E CA -0.860 55.612 56.400 0.120 0.000 0.828 63 E CB 0.751 30.521 29.700 0.116 0.000 1.428 63 E HN 1.801 nan 8.360 nan 0.000 0.457 64 G N 0.304 109.149 108.800 0.076 0.000 2.148 64 G HA2 -0.256 3.706 3.960 0.003 0.000 0.254 64 G HA3 -0.256 3.706 3.960 0.003 0.000 0.254 64 G C 0.022 174.945 174.900 0.037 0.000 0.981 64 G CA 0.303 45.439 45.100 0.060 0.000 0.670 64 G HN 0.442 nan 8.290 nan 0.000 0.528 65 I N 2.269 122.859 120.570 0.033 0.000 2.436 65 I HA 0.436 4.608 4.170 0.003 0.000 0.289 65 I C 0.978 177.103 176.117 0.014 0.000 1.083 65 I CA 0.729 62.041 61.300 0.020 0.000 1.372 65 I CB 0.701 38.714 38.000 0.020 0.000 1.408 65 I HN 0.425 nan 8.210 nan 0.000 0.516 66 S N 2.698 118.403 115.700 0.008 0.000 2.819 66 S HA 0.588 5.060 4.470 0.003 0.000 0.299 66 S C -0.208 174.392 174.600 -0.000 0.000 1.192 66 S CA -0.761 57.441 58.200 0.004 0.000 0.847 66 S CB 0.968 64.169 63.200 0.002 0.000 1.224 66 S HN 0.584 nan 8.310 nan 0.000 0.537 67 E N -0.085 120.113 120.200 -0.003 0.000 2.614 67 E HA 0.400 4.752 4.350 0.003 0.000 0.245 67 E C 1.264 177.858 176.600 -0.009 0.000 1.039 67 E CA 0.229 56.626 56.400 -0.005 0.000 0.948 67 E CB -1.656 28.040 29.700 -0.006 0.000 0.937 67 E HN 2.427 nan 8.360 nan 0.000 0.498 68 G N 2.238 111.032 108.800 -0.009 0.000 2.225 68 G HA2 -0.277 3.684 3.960 0.003 0.000 0.267 68 G HA3 -0.277 3.684 3.960 0.003 0.000 0.267 68 G C 0.245 175.133 174.900 -0.021 0.000 1.024 68 G CA 0.430 45.521 45.100 -0.015 0.000 0.784 68 G HN 0.970 nan 8.290 nan 0.000 0.507 69 N N -0.033 118.658 118.700 -0.015 0.000 2.448 69 N HA 0.375 5.116 4.740 0.003 0.000 0.279 69 N C 1.279 176.784 175.510 -0.009 0.000 1.025 69 N CA 0.246 53.286 53.050 -0.018 0.000 0.898 69 N CB 1.210 39.688 38.487 -0.015 0.000 1.303 69 N HN 0.205 nan 8.380 nan 0.000 0.495 70 T N -0.013 114.534 114.554 -0.011 0.000 3.160 70 T HA 0.336 4.688 4.350 0.003 0.000 0.257 70 T C 0.961 175.661 174.700 0.000 0.000 1.147 70 T CA 0.376 62.474 62.100 -0.004 0.000 1.064 70 T CB -0.446 68.420 68.868 -0.004 0.000 0.949 70 T HN 0.792 nan 8.240 nan 0.000 0.526 71 G N -0.024 108.778 108.800 0.003 0.000 2.661 71 G HA2 0.130 4.091 3.960 0.003 0.000 0.685 71 G HA3 0.130 4.091 3.960 0.003 0.000 0.685 71 G C -0.708 174.194 174.900 0.003 0.000 1.298 71 G CA -0.619 44.492 45.100 0.018 0.000 0.855 71 G HN 0.548 nan 8.290 nan 0.000 0.560 72 T N 0.734 115.303 114.554 0.025 0.000 2.881 72 T HA 0.716 5.067 4.350 0.003 0.000 0.290 72 T C -0.056 174.587 174.700 -0.096 0.000 1.000 72 T CA -0.090 61.965 62.100 -0.075 0.000 0.978 72 T CB 1.782 70.615 68.868 -0.058 0.000 0.997 72 T HN 0.838 nan 8.240 nan 0.000 0.443 73 S N 1.857 117.399 115.700 -0.264 0.000 2.549 73 S HA 0.846 5.318 4.470 0.003 0.000 0.297 73 S C -1.176 173.140 174.600 -0.473 0.000 1.115 73 S CA -0.581 57.515 58.200 -0.174 0.000 1.059 73 S CB 0.469 63.607 63.200 -0.105 0.000 1.046 73 S HN 0.508 nan 8.310 nan 0.000 0.506 74 F N 0.813 120.763 119.950 -0.000 0.000 2.588 74 F HA 0.515 5.043 4.527 0.003 0.000 0.310 74 F C -0.249 175.566 175.800 0.026 0.000 1.082 74 F CA -0.903 57.101 58.000 0.008 0.000 0.929 74 F CB 0.974 39.987 39.000 0.021 0.000 1.254 74 F HN 0.335 nan 8.300 nan 0.000 0.455 75 I N 4.081 124.773 120.570 0.203 0.000 2.452 75 I HA 0.403 4.575 4.170 0.003 0.000 0.287 75 I C -0.286 176.082 176.117 0.418 0.000 1.079 75 I CA -0.389 61.054 61.300 0.238 0.000 1.387 75 I CB 0.314 38.381 38.000 0.112 0.000 1.404 75 I HN 0.394 nan 8.210 nan 0.000 0.522 76 V N 4.486 124.618 119.914 0.364 0.000 3.130 76 V HA 0.691 4.813 4.120 0.003 0.000 0.310 76 V C -2.848 173.277 176.094 0.051 0.000 1.158 76 V CA -2.734 59.645 62.300 0.132 0.000 1.029 76 V CB 1.711 33.550 31.823 0.027 0.000 1.057 76 V HN 0.378 nan 8.190 nan 0.000 0.436 77 P HA 0.327 nan 4.420 nan 0.000 0.269 77 P C -0.673 176.721 177.300 0.158 0.000 1.215 77 P CA 0.364 63.318 63.100 -0.242 0.000 0.780 77 P CB 0.588 32.026 31.700 -0.437 0.000 0.898 78 F N 0.279 120.252 119.950 0.040 0.000 1.901 78 F HA 0.313 4.841 4.527 0.002 0.000 0.224 78 F C 0.046 175.866 175.800 0.033 0.000 1.236 78 F CA -0.095 57.932 58.000 0.046 0.000 1.304 78 F CB 0.812 39.865 39.000 0.088 0.000 1.866 78 F HN 0.201 nan 8.300 nan 0.000 0.262 79 E N 0.214 120.270 120.200 -0.239 0.000 2.404 79 E HA 0.165 4.516 4.350 0.003 0.000 0.264 79 E C -0.499 176.040 176.600 -0.100 0.000 0.946 79 E CA -0.504 55.702 56.400 -0.323 0.000 0.806 79 E CB 1.669 31.026 29.700 -0.571 0.000 1.334 79 E HN 0.166 nan 8.360 nan 0.000 0.429 80 D N -0.199 120.143 120.400 -0.097 0.000 2.097 80 D HA -0.062 4.579 4.640 0.003 0.000 0.197 80 D C 0.804 177.083 176.300 -0.036 0.000 0.984 80 D CA 1.295 55.269 54.000 -0.043 0.000 0.826 80 D CB 0.092 40.864 40.800 -0.046 0.000 0.973 80 D HN 0.203 nan 8.370 nan 0.000 0.460 81 V N -2.955 116.927 119.914 -0.053 0.000 3.046 81 V HA 0.608 4.730 4.120 0.003 0.000 0.316 81 V C -2.808 173.265 176.094 -0.035 0.000 1.104 81 V CA -2.502 59.768 62.300 -0.051 0.000 1.006 81 V CB 1.617 33.412 31.823 -0.046 0.000 1.058 81 V HN -0.261 nan 8.190 nan 0.000 0.440 82 P HA 0.287 nan 4.420 nan 0.000 0.271 82 P C -0.703 176.616 177.300 0.030 0.000 1.216 82 P CA -0.212 62.903 63.100 0.025 0.000 0.776 82 P CB 0.389 32.095 31.700 0.009 0.000 0.881 83 R N 2.128 122.661 120.500 0.056 0.000 2.389 83 R HA 0.316 4.658 4.340 0.003 0.000 0.295 83 R C -0.897 175.439 176.300 0.061 0.000 1.075 83 R CA -0.415 55.709 56.100 0.041 0.000 1.005 83 R CB 0.302 30.626 30.300 0.039 0.000 0.987 83 R HN 0.264 nan 8.270 nan 0.000 0.452 84 V N 4.896 124.850 119.914 0.067 0.000 2.435 84 V HA 0.306 4.427 4.120 0.003 0.000 0.290 84 V C -0.015 176.084 176.094 0.008 0.000 1.030 84 V CA -0.908 61.439 62.300 0.079 0.000 0.881 84 V CB 1.611 33.530 31.823 0.160 0.000 0.983 84 V HN 0.443 nan 8.190 nan 0.000 0.445 85 V N 5.049 124.942 119.914 -0.035 0.000 2.439 85 V HA 0.374 4.495 4.120 0.003 0.000 0.282 85 V C 0.057 176.066 176.094 -0.141 0.000 1.039 85 V CA -0.519 61.733 62.300 -0.079 0.000 0.913 85 V CB 1.759 33.532 31.823 -0.084 0.000 0.983 85 V HN 0.649 nan 8.190 nan 0.000 0.460 86 V N 4.539 124.343 119.914 -0.184 0.000 2.350 86 V HA 0.351 4.472 4.120 0.003 0.000 0.276 86 V C 0.188 176.040 176.094 -0.404 0.000 1.028 86 V CA -0.535 61.555 62.300 -0.349 0.000 0.860 86 V CB 1.561 33.179 31.823 -0.342 0.000 0.990 86 V HN 0.756 nan 8.190 nan 0.000 0.453 87 K N 2.603 122.716 120.400 -0.478 0.000 2.358 87 K HA 0.350 4.671 4.320 0.003 0.000 0.260 87 K C -0.789 175.506 176.600 -0.509 0.000 0.956 87 K CA -0.788 55.275 56.287 -0.373 0.000 0.834 87 K CB 1.664 34.024 32.500 -0.233 0.000 1.102 87 K HN 0.879 nan 8.250 nan 0.000 0.431 88 D N 2.855 123.018 120.400 -0.396 0.000 2.396 88 D HA 0.225 4.867 4.640 0.003 0.000 0.225 88 D C 0.367 176.595 176.300 -0.120 0.000 1.121 88 D CA -0.301 53.541 54.000 -0.263 0.000 0.853 88 D CB 0.582 41.305 40.800 -0.129 0.000 1.043 88 D HN 0.460 nan 8.370 nan 0.000 0.500 89 L N 3.505 124.680 121.223 -0.081 0.000 2.769 89 L HA 0.311 4.653 4.340 0.003 0.000 0.240 89 L C 2.084 178.948 176.870 -0.011 0.000 1.163 89 L CA -0.339 54.474 54.840 -0.045 0.000 0.962 89 L CB 0.155 42.183 42.059 -0.050 0.000 1.258 89 L HN 0.181 nan 8.230 nan 0.000 0.513 90 R N 0.503 121.009 120.500 0.010 0.000 2.127 90 R HA -0.124 4.218 4.340 0.003 0.000 0.238 90 R C 0.492 176.802 176.300 0.017 0.000 1.134 90 R CA 1.211 57.328 56.100 0.028 0.000 0.975 90 R CB -0.033 30.293 30.300 0.043 0.000 0.865 90 R HN 0.304 nan 8.270 nan 0.000 0.447 91 D N -0.288 120.116 120.400 0.006 0.000 2.440 91 D HA 0.022 4.664 4.640 0.003 0.000 0.216 91 D C -0.618 175.680 176.300 -0.005 0.000 1.150 91 D CA 0.115 54.117 54.000 0.004 0.000 0.832 91 D CB 0.279 41.082 40.800 0.005 0.000 0.992 91 D HN 0.013 nan 8.370 nan 0.000 0.502 92 D N 1.839 122.233 120.400 -0.011 0.000 2.365 92 D HA 0.073 4.715 4.640 0.003 0.000 0.237 92 D C -1.273 175.019 176.300 -0.013 0.000 1.190 92 D CA -1.779 52.212 54.000 -0.016 0.000 0.867 92 D CB 1.936 42.720 40.800 -0.026 0.000 1.050 92 D HN -0.026 nan 8.370 nan 0.000 0.491 93 P HA -0.115 nan 4.420 nan 0.000 0.225 93 P C 0.886 178.179 177.300 -0.012 0.000 1.148 93 P CA 0.599 63.694 63.100 -0.009 0.000 0.779 93 P CB 0.244 31.941 31.700 -0.006 0.000 0.780 94 S N -1.869 113.822 115.700 -0.015 0.000 2.575 94 S HA 0.410 4.882 4.470 0.003 0.000 0.215 94 S C 0.936 175.520 174.600 -0.026 0.000 0.966 94 S CA -0.354 57.837 58.200 -0.017 0.000 0.911 94 S CB -0.370 62.822 63.200 -0.013 0.000 0.780 94 S HN 0.162 nan 8.310 nan 0.000 0.514 95 A N 2.783 125.584 122.820 -0.031 0.000 2.294 95 A HA 0.792 5.113 4.320 0.003 0.000 0.330 95 A C -2.336 175.216 177.584 -0.054 0.000 1.133 95 A CA -1.929 50.081 52.037 -0.045 0.000 0.836 95 A CB 0.200 19.175 19.000 -0.042 0.000 1.190 95 A HN 0.393 nan 8.150 nan 0.000 0.492 96 P HA 0.377 nan 4.420 nan 0.000 0.274 96 P C -0.217 177.050 177.300 -0.055 0.000 1.246 96 P CA 0.085 63.129 63.100 -0.094 0.000 0.795 96 P CB 0.831 32.420 31.700 -0.185 0.000 1.006 97 T N -2.764 111.767 114.554 -0.038 0.000 2.907 97 T HA 0.379 4.730 4.350 0.003 0.000 0.290 97 T C 1.077 175.781 174.700 0.006 0.000 1.066 97 T CA -0.785 61.312 62.100 -0.004 0.000 1.012 97 T CB 1.080 69.949 68.868 0.002 0.000 1.184 97 T HN 0.266 nan 8.240 nan 0.000 0.522 98 I N 0.377 120.970 120.570 0.038 0.000 2.439 98 I HA -0.057 4.115 4.170 0.003 0.000 0.251 98 I C 2.167 178.306 176.117 0.036 0.000 1.139 98 I CA 1.201 62.540 61.300 0.065 0.000 1.438 98 I CB 0.015 38.072 38.000 0.095 0.000 1.085 98 I HN 0.651 nan 8.210 nan 0.000 0.427 99 E N 0.984 121.194 120.200 0.016 0.000 2.152 99 E HA 0.003 4.355 4.350 0.003 0.000 0.192 99 E C 1.307 177.887 176.600 -0.035 0.000 0.983 99 E CA 0.675 57.073 56.400 -0.004 0.000 0.818 99 E CB -0.647 29.054 29.700 0.002 0.000 0.758 99 E HN 0.529 nan 8.360 nan 0.000 0.467 103 K N 1.086 121.389 120.400 -0.162 0.000 2.097 103 K HA 0.156 4.477 4.320 0.003 0.000 0.205 103 K C 1.522 178.059 176.600 -0.106 0.000 1.050 103 K CA 1.493 57.720 56.287 -0.100 0.000 0.938 103 K CB -0.065 32.400 32.500 -0.058 0.000 0.718 103 K HN 0.359 nan 8.250 nan 0.000 0.442 104 A N -0.586 122.153 122.820 -0.135 0.000 2.251 104 A HA 0.427 4.748 4.320 0.003 0.000 0.209 104 A C 1.598 179.116 177.584 -0.110 0.000 1.187 104 A CA 0.750 52.730 52.037 -0.094 0.000 0.823 104 A CB -0.862 18.102 19.000 -0.061 0.000 0.846 104 A HN 1.262 nan 8.150 nan 0.000 0.486 105 G N -0.977 107.685 108.800 -0.230 0.000 2.249 105 G HA2 -0.299 3.662 3.960 0.003 0.000 0.273 105 G HA3 -0.299 3.662 3.960 0.003 0.000 0.273 105 G C 0.215 175.113 174.900 -0.003 0.000 1.036 105 G CA 0.141 45.133 45.100 -0.179 0.000 0.824 105 G HN 1.203 nan 8.290 nan 0.000 0.504 106 Y N -3.498 116.914 120.300 0.187 0.000 3.091 106 Y HA -0.210 4.342 4.550 0.004 0.000 0.189 106 Y C -0.858 175.338 175.900 0.493 0.000 1.520 106 Y CA -0.001 58.310 58.100 0.352 0.000 1.121 106 Y CB -2.307 36.373 38.460 0.366 0.000 1.411 106 Y HN 0.504 nan 8.280 nan 0.000 0.459 112 D N 2.184 122.638 120.400 0.090 0.000 2.371 112 D HA 0.045 4.687 4.640 0.003 0.000 0.256 112 D C 1.418 177.762 176.300 0.073 0.000 1.193 112 D CA 0.319 54.361 54.000 0.071 0.000 0.881 112 D CB 1.084 41.904 40.800 0.032 0.000 1.143 112 D HN 0.733 nan 8.370 nan 0.000 0.473 113 E N 2.795 123.047 120.200 0.087 0.000 2.209 113 E HA -0.274 4.077 4.350 0.003 0.000 0.196 113 E C 0.690 177.313 176.600 0.038 0.000 0.993 113 E CA 1.223 57.663 56.400 0.067 0.000 0.819 113 E CB -0.315 29.433 29.700 0.081 0.000 0.745 113 E HN 0.494 nan 8.360 nan 0.000 0.477 114 N N 0.333 119.057 118.700 0.040 0.000 2.396 114 N HA 0.027 4.769 4.740 0.003 0.000 0.180 114 N C 1.547 177.058 175.510 0.002 0.000 1.028 114 N CA 1.105 54.168 53.050 0.021 0.000 0.893 114 N CB 0.094 38.598 38.487 0.029 0.000 0.967 114 N HN 0.288 nan 8.380 nan 0.000 0.440 115 I N -0.465 120.106 120.570 0.002 0.000 3.039 115 I HA 0.062 4.233 4.170 0.003 0.000 0.270 115 I C 0.977 177.078 176.117 -0.027 0.000 1.150 115 I CA 0.471 61.760 61.300 -0.018 0.000 1.448 115 I CB 0.182 38.170 38.000 -0.021 0.000 1.197 115 I HN 0.097 nan 8.210 nan 0.000 0.450 116 I N -1.144 119.423 120.570 -0.005 0.000 4.082 116 I HA 0.463 4.635 4.170 0.003 0.000 0.337 116 I C 0.685 176.803 176.117 0.001 0.000 1.352 116 I CA -0.696 60.604 61.300 0.000 0.000 1.097 116 I CB -0.349 37.672 38.000 0.035 0.000 1.048 116 I HN -0.088 nan 8.210 nan 0.000 0.393 117 A N 2.352 125.169 122.820 -0.005 0.000 2.337 117 A HA 0.809 5.130 4.320 0.003 0.000 0.329 117 A C -1.863 175.688 177.584 -0.056 0.000 1.146 117 A CA -1.333 50.688 52.037 -0.027 0.000 0.800 117 A CB 0.709 19.697 19.000 -0.019 0.000 1.220 117 A HN 0.105 nan 8.150 nan 0.000 0.472 118 P HA 0.004 nan 4.420 nan 0.000 0.233 118 P C 0.212 177.437 177.300 -0.126 0.000 1.167 118 P CA 0.775 63.818 63.100 -0.094 0.000 0.770 118 P CB 0.349 31.993 31.700 -0.094 0.000 0.837 119 R N -0.744 119.664 120.500 -0.155 0.000 2.664 119 R HA 0.274 4.616 4.340 0.003 0.000 0.260 119 R C -0.775 175.448 176.300 -0.128 0.000 1.062 119 R CA -0.703 55.285 56.100 -0.186 0.000 0.902 119 R CB 1.696 31.764 30.300 -0.386 0.000 1.258 119 R HN -0.249 nan 8.270 nan 0.000 0.465 120 K N 0.418 120.784 120.400 -0.057 0.000 2.276 120 K HA 0.092 4.414 4.320 0.003 0.000 0.259 120 K C 0.756 177.365 176.600 0.015 0.000 1.001 120 K CA 0.128 56.417 56.287 0.004 0.000 0.927 120 K CB 0.663 33.195 32.500 0.054 0.000 0.969 120 K HN 0.502 nan 8.250 nan 0.000 0.490 121 T N 1.128 115.664 114.554 -0.029 0.000 2.777 121 T HA -0.054 4.297 4.350 0.003 0.000 0.266 121 T C 0.744 175.464 174.700 0.033 0.000 1.040 121 T CA 1.012 63.044 62.100 -0.113 0.000 1.141 121 T CB 0.004 68.485 68.868 -0.645 0.000 0.868 121 T HN 0.279 nan 8.240 nan 0.000 0.444 122 L N 1.862 123.139 121.223 0.089 0.000 2.344 122 L HA 0.349 4.691 4.340 0.003 0.000 0.272 122 L C -2.068 174.879 176.870 0.130 0.000 1.035 122 L CA -2.540 52.384 54.840 0.141 0.000 0.807 122 L CB 0.875 43.061 42.059 0.211 0.000 1.237 122 L HN -0.117 nan 8.230 nan 0.000 0.442 123 P HA 0.190 nan 4.420 nan 0.000 0.235 123 P C -0.729 176.624 177.300 0.087 0.000 1.765 123 P CA 0.503 63.663 63.100 0.101 0.000 1.034 123 P CB -0.451 31.300 31.700 0.086 0.000 1.984 124 I N 0.460 121.084 120.570 0.089 0.000 2.498 124 I HA 0.621 4.792 4.170 0.003 0.000 0.290 124 I C 0.805 176.961 176.117 0.065 0.000 1.032 124 I CA -0.345 61.003 61.300 0.080 0.000 1.073 124 I CB 2.111 40.170 38.000 0.099 0.000 1.251 124 I HN 0.319 nan 8.210 nan 0.000 0.426 125 G N 6.515 115.346 108.800 0.053 0.000 2.660 125 G HA2 -0.115 3.847 3.960 0.003 0.000 0.215 125 G HA3 -0.115 3.847 3.960 0.003 0.000 0.215 125 G C -3.075 171.845 174.900 0.034 0.000 1.345 125 G CA -1.173 43.951 45.100 0.041 0.000 0.877 125 G HN 0.426 nan 8.290 nan 0.000 0.549 126 P HA 0.416 nan 4.420 nan 0.000 0.268 126 P C 0.858 178.169 177.300 0.019 0.000 1.205 126 P CA 1.903 65.016 63.100 0.021 0.000 0.771 126 P CB 0.671 32.380 31.700 0.016 0.000 0.858 127 G N 1.923 110.735 108.800 0.020 0.000 2.160 127 G HA2 -0.224 3.738 3.960 0.003 0.000 0.244 127 G HA3 -0.224 3.738 3.960 0.003 0.000 0.244 127 G C 0.446 175.360 174.900 0.023 0.000 1.022 127 G CA 0.481 45.592 45.100 0.018 0.000 0.741 127 G HN 0.749 nan 8.290 nan 0.000 0.508 128 T N -2.762 111.812 114.554 0.033 0.000 3.170 128 T HA 0.579 4.931 4.350 0.003 0.000 0.288 128 T C 1.289 176.018 174.700 0.048 0.000 0.992 128 T CA 0.902 63.032 62.100 0.050 0.000 0.909 128 T CB 0.946 69.850 68.868 0.059 0.000 1.133 128 T HN 1.360 nan 8.240 nan 0.000 0.530 129 G N 2.663 111.485 108.800 0.037 0.000 2.667 129 G HA2 0.445 4.407 3.960 0.003 0.000 0.250 129 G HA3 0.445 4.407 3.960 0.003 0.000 0.250 129 G C -0.954 173.964 174.900 0.030 0.000 1.212 129 G CA -1.179 43.941 45.100 0.032 0.000 0.874 129 G HN 0.106 nan 8.290 nan 0.000 0.561 130 P HA 0.029 nan 4.420 nan 0.000 0.221 130 P C 1.158 178.469 177.300 0.018 0.000 1.150 130 P CA 1.731 64.845 63.100 0.023 0.000 0.800 130 P CB -0.052 31.661 31.700 0.021 0.000 0.787 131 D N -0.021 120.390 120.400 0.019 0.000 2.363 131 D HA -0.047 4.595 4.640 0.003 0.000 0.220 131 D C 0.551 176.861 176.300 0.017 0.000 0.994 131 D CA 0.411 54.422 54.000 0.018 0.000 0.890 131 D CB -0.386 nan 40.800 nan 0.000 0.906 131 D HN 0.178 nan 8.370 nan 0.000 0.530 132 D N 0.729 121.138 120.400 0.016 0.000 2.210 132 D HA 0.356 4.997 4.640 0.003 0.000 0.249 132 D C -2.336 173.953 176.300 -0.018 0.000 1.062 132 D CA -1.460 52.547 54.000 0.012 0.000 0.891 132 D CB 1.542 42.354 40.800 0.020 0.000 1.186 132 D HN 0.126 nan 8.370 nan 0.000 0.432 133 P HA 0.139 nan 4.420 nan 0.000 0.269 133 P C -0.646 176.554 177.300 -0.165 0.000 1.209 133 P CA -0.169 62.809 63.100 -0.204 0.000 0.776 133 P CB 0.570 32.022 31.700 -0.414 0.000 0.876 134 K N 3.174 123.473 120.400 -0.167 0.000 2.499 134 K HA 0.345 4.667 4.320 0.003 0.000 0.215 134 K C -2.472 174.111 176.600 -0.028 0.000 1.041 134 K CA -1.751 54.540 56.287 0.008 0.000 1.031 134 K CB 0.690 33.215 32.500 0.041 0.000 1.479 134 K HN 0.333 nan 8.250 nan 0.000 0.518 135 P HA -0.063 nan 4.420 nan 0.000 0.268 135 P C 1.081 178.498 177.300 0.196 0.000 1.205 135 P CA -0.203 62.906 63.100 0.014 0.000 0.771 135 P CB 0.914 32.687 31.700 0.122 0.000 0.858 136 V N 3.143 123.159 119.914 0.170 0.000 2.282 136 V HA -0.181 3.940 4.120 0.003 0.000 0.249 136 V C 1.304 177.518 176.094 0.201 0.000 1.057 136 V CA 1.920 64.323 62.300 0.172 0.000 1.032 136 V CB -0.518 31.429 31.823 0.207 0.000 0.645 136 V HN 0.503 nan 8.190 nan 0.000 0.447 137 I N -1.298 119.385 120.570 0.189 0.000 2.722 137 I HA 0.484 4.656 4.170 0.003 0.000 0.295 137 I C -1.277 174.921 176.117 0.135 0.000 1.161 137 I CA -0.306 61.090 61.300 0.160 0.000 1.032 137 I CB 2.148 40.207 38.000 0.099 0.000 1.244 137 I HN -0.037 nan 8.210 nan 0.000 0.421 138 L N 6.967 128.244 121.223 0.090 0.000 2.401 138 L HA 0.634 4.975 4.340 0.003 0.000 0.266 138 L C -1.426 175.464 176.870 0.033 0.000 0.991 138 L CA -0.694 54.166 54.840 0.033 0.000 0.818 138 L CB 2.059 44.073 42.059 -0.076 0.000 1.321 138 L HN 0.390 nan 8.230 nan 0.000 0.413 139 L N 2.293 123.544 121.223 0.048 0.000 2.354 139 L HA 0.643 4.985 4.340 0.003 0.000 0.264 139 L C -0.677 176.186 176.870 -0.011 0.000 1.008 139 L CA -0.332 54.539 54.840 0.052 0.000 0.819 139 L CB 2.074 44.245 42.059 0.188 0.000 1.339 139 L HN 0.507 nan 8.230 nan 0.000 0.420 140 Q N 1.694 121.452 119.800 -0.070 0.000 2.271 140 Q HA 0.595 4.936 4.340 0.003 0.000 0.268 140 Q C -1.925 173.967 176.000 -0.181 0.000 1.021 140 Q CA -0.462 55.273 55.803 -0.114 0.000 0.802 140 Q CB 1.980 30.662 28.738 -0.093 0.000 1.282 140 Q HN 0.574 nan 8.270 nan 0.000 0.431 141 L N 4.041 125.127 121.223 -0.229 0.000 2.262 141 L HA 0.498 4.840 4.340 0.003 0.000 0.288 141 L C -0.559 176.155 176.870 -0.259 0.000 1.035 141 L CA -0.634 54.062 54.840 -0.239 0.000 0.820 141 L CB 1.007 42.921 42.059 -0.243 0.000 1.204 141 L HN 0.549 nan 8.230 nan 0.000 0.424 142 N N 3.978 122.599 118.700 -0.131 0.000 2.457 142 N HA 0.322 5.064 4.740 0.003 0.000 0.250 142 N C -0.876 174.657 175.510 0.039 0.000 0.982 142 N CA -0.495 52.475 53.050 -0.133 0.000 0.941 142 N CB 1.432 39.883 38.487 -0.060 0.000 1.120 142 N HN 0.212 nan 8.380 nan 0.000 0.505 143 F N 3.162 122.997 119.950 -0.192 0.000 2.472 143 F HA 0.354 4.883 4.527 0.002 0.000 0.364 143 F C 1.198 176.913 175.800 -0.142 0.000 1.090 143 F CA -1.225 56.601 58.000 -0.291 0.000 1.188 143 F CB -0.105 38.463 39.000 -0.721 0.000 1.105 143 F HN 0.306 nan 8.300 nan 0.000 0.536 144 I N -0.335 120.334 120.570 0.164 0.000 3.067 144 I HA 0.526 4.697 4.170 0.003 0.000 0.312 144 I C -0.199 175.995 176.117 0.128 0.000 1.073 144 I CA -1.462 59.896 61.300 0.096 0.000 1.016 144 I CB 1.917 39.950 38.000 0.055 0.000 1.227 144 I HN 0.400 nan 8.210 nan 0.000 0.456 145 K N 2.334 122.784 120.400 0.083 0.000 2.453 145 K HA 0.198 4.519 4.320 0.003 0.000 0.280 145 K C 0.931 177.589 176.600 0.096 0.000 1.045 145 K CA 1.162 57.501 56.287 0.085 0.000 1.059 145 K CB -0.044 32.486 32.500 0.050 0.000 0.901 145 K HN 1.103 nan 8.250 nan 0.000 0.475 146 G N 2.480 111.347 108.800 0.111 0.000 2.187 146 G HA2 -0.245 3.717 3.960 0.003 0.000 0.261 146 G HA3 -0.245 3.717 3.960 0.003 0.000 0.261 146 G C 0.243 175.209 174.900 0.110 0.000 1.000 146 G CA 0.273 45.427 45.100 0.090 0.000 0.718 146 G HN 1.085 nan 8.290 nan 0.000 0.519 147 G N -1.862 107.042 108.800 0.173 0.000 2.606 147 G HA2 0.719 4.681 3.960 0.003 0.000 0.300 147 G HA3 0.719 4.681 3.960 0.003 0.000 0.300 147 G C -1.814 173.255 174.900 0.282 0.000 1.360 147 G CA -0.162 45.052 45.100 0.189 0.000 0.783 147 G HN 1.289 nan 8.290 nan 0.000 0.484 148 L N -0.179 121.208 121.223 0.273 0.000 2.436 148 L HA 0.785 5.126 4.340 0.003 0.000 0.268 148 L C -1.251 175.770 176.870 0.252 0.000 0.974 148 L CA -0.665 54.357 54.840 0.304 0.000 0.826 148 L CB 1.818 44.055 42.059 0.296 0.000 1.291 148 L HN 0.479 nan 8.230 nan 0.000 0.406 149 I N 5.643 126.319 120.570 0.176 0.000 2.355 149 I HA 0.350 4.522 4.170 0.003 0.000 0.288 149 I C -0.857 175.306 176.117 0.077 0.000 0.999 149 I CA -0.724 60.665 61.300 0.147 0.000 1.163 149 I CB 1.718 39.793 38.000 0.125 0.000 1.316 149 I HN 0.487 nan 8.210 nan 0.000 0.454 150 L N 7.149 128.415 121.223 0.071 0.000 2.276 150 L HA 0.532 4.874 4.340 0.003 0.000 0.286 150 L C -0.332 176.518 176.870 -0.033 0.000 1.061 150 L CA 0.707 55.503 54.840 -0.074 0.000 0.807 150 L CB 1.270 43.213 42.059 -0.193 0.000 1.177 150 L HN 0.484 nan 8.230 nan 0.000 0.429 151 T N 4.764 119.284 114.554 -0.056 0.000 2.807 151 T HA 0.600 4.952 4.350 0.003 0.000 0.279 151 T C -0.755 173.927 174.700 -0.030 0.000 0.993 151 T CA -0.425 61.660 62.100 -0.025 0.000 0.970 151 T CB 1.526 70.391 68.868 -0.005 0.000 0.950 151 T HN 0.385 nan 8.240 nan 0.000 0.441 152 V N 4.011 123.916 119.914 -0.015 0.000 2.384 152 V HA 0.459 4.580 4.120 0.003 0.000 0.287 152 V C -0.249 175.843 176.094 -0.005 0.000 1.020 152 V CA -1.017 61.289 62.300 0.011 0.000 0.850 152 V CB 1.456 33.307 31.823 0.045 0.000 0.987 152 V HN 0.737 nan 8.190 nan 0.000 0.436 153 N N 2.887 121.598 118.700 0.018 0.000 2.419 153 N HA 0.669 5.410 4.740 0.003 0.000 0.277 153 N C 0.076 175.689 175.510 0.170 0.000 1.006 153 N CA 0.024 53.114 53.050 0.068 0.000 0.923 153 N CB 1.916 40.385 38.487 -0.030 0.000 1.140 153 N HN 0.920 nan 8.380 nan 0.000 0.488 154 G N 0.896 109.789 108.800 0.154 0.000 2.470 154 G HA2 0.200 4.161 3.960 0.003 0.000 0.320 154 G HA3 0.200 4.161 3.960 0.003 0.000 0.320 154 G C -0.708 174.177 174.900 -0.025 0.000 1.245 154 G CA -0.435 44.722 45.100 0.096 0.000 0.935 154 G HN 0.312 nan 8.290 nan 0.000 0.476 155 Q N 1.093 120.796 119.800 -0.162 0.000 2.271 155 Q HA -0.002 4.339 4.340 0.003 0.000 0.273 155 Q C 0.875 176.712 176.000 -0.272 0.000 1.051 155 Q CA 0.233 55.680 55.803 -0.593 0.000 0.901 155 Q CB 0.305 28.833 28.738 -0.349 0.000 1.174 155 Q HN 0.889 nan 8.270 nan 0.000 0.385 156 H N 2.170 121.025 119.070 -0.358 0.000 2.457 156 H HA -0.058 4.499 4.556 0.002 0.000 0.294 156 H C 1.504 176.757 175.328 -0.126 0.000 1.064 156 H CA 0.858 56.801 56.048 -0.175 0.000 1.330 156 H CB 0.574 30.270 29.762 -0.110 0.000 1.395 156 H HN 0.840 nan 8.280 nan 0.000 0.541 157 G N 0.296 109.092 108.800 -0.006 0.000 2.432 157 G HA2 -0.092 3.870 3.960 0.003 0.000 0.219 157 G HA3 -0.092 3.870 3.960 0.003 0.000 0.219 157 G C 0.723 175.599 174.900 -0.041 0.000 1.135 157 G CA 0.498 45.577 45.100 -0.035 0.000 0.767 157 G HN 0.484 nan 8.290 nan 0.000 0.550 163 G N -0.419 108.359 108.800 -0.036 0.000 2.403 163 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 163 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 163 G C 1.206 176.076 174.900 -0.050 0.000 1.154 163 G CA 1.383 46.447 45.100 -0.060 0.000 0.784 163 G HN 0.519 nan 8.290 nan 0.000 0.538 164 Q N 0.069 119.817 119.800 -0.087 0.000 2.084 164 Q HA -0.155 4.186 4.340 0.003 0.000 0.202 164 Q C 2.137 178.110 176.000 -0.045 0.000 0.978 164 Q CA 1.807 57.560 55.803 -0.083 0.000 0.844 164 Q CB -0.205 28.426 28.738 -0.178 0.000 0.898 164 Q HN 0.432 nan 8.270 nan 0.000 0.426 165 D N -0.334 120.032 120.400 -0.056 0.000 2.097 165 D HA -0.156 4.485 4.640 0.003 0.000 0.195 165 D C 1.714 178.036 176.300 0.036 0.000 0.989 165 D CA 1.636 55.652 54.000 0.027 0.000 0.827 165 D CB -0.238 40.578 40.800 0.027 0.000 0.966 165 D HN 0.377 nan 8.370 nan 0.000 0.456 166 A N -0.022 122.803 122.820 0.009 0.000 1.883 166 A HA -0.155 4.167 4.320 0.003 0.000 0.217 166 A C 2.604 180.163 177.584 -0.041 0.000 1.186 166 A CA 1.973 54.004 52.037 -0.010 0.000 0.624 166 A CB -0.976 18.029 19.000 0.008 0.000 0.822 166 A HN 0.215 nan 8.150 nan 0.000 0.444 167 V N 0.294 120.218 119.914 0.015 0.000 2.261 167 V HA -0.295 3.827 4.120 0.003 0.000 0.246 167 V C 2.449 178.550 176.094 0.011 0.000 1.047 167 V CA 2.137 64.492 62.300 0.092 0.000 1.015 167 V CB -0.779 31.125 31.823 0.136 0.000 0.642 167 V HN 0.586 nan 8.190 nan 0.000 0.446 168 I N -0.226 120.352 120.570 0.013 0.000 2.151 168 I HA -0.329 3.843 4.170 0.003 0.000 0.243 168 I C 2.747 178.653 176.117 -0.352 0.000 1.080 168 I CA 2.121 63.433 61.300 0.020 0.000 1.339 168 I CB -0.497 37.607 38.000 0.174 0.000 1.039 168 I HN 0.248 nan 8.210 nan 0.000 0.409 169 R N 1.279 121.438 120.500 -0.570 0.000 2.083 169 R HA -0.178 4.163 4.340 0.003 0.000 0.237 169 R C 2.329 178.247 176.300 -0.637 0.000 1.137 169 R CA 1.543 57.066 56.100 -0.962 0.000 0.951 169 R CB -0.208 29.777 30.300 -0.525 0.000 0.851 169 R HN 0.336 nan 8.270 nan 0.000 0.434 170 L N 0.606 121.521 121.223 -0.513 0.000 2.141 170 L HA -0.161 4.181 4.340 0.003 0.000 0.209 170 L C 2.378 178.726 176.870 -0.870 0.000 1.094 170 L CA 0.505 54.966 54.840 -0.631 0.000 0.763 170 L CB -0.413 41.156 42.059 -0.817 0.000 0.908 170 L HN 0.324 nan 8.230 nan 0.000 0.437 171 L N -0.759 119.949 121.223 -0.859 0.000 2.027 171 L HA -0.175 4.167 4.340 0.003 0.000 0.206 171 L C 2.688 179.420 176.870 -0.230 0.000 1.074 171 L CA 1.913 56.432 54.840 -0.534 0.000 0.745 171 L CB -0.668 41.369 42.059 -0.038 0.000 0.898 171 L HN 0.093 nan 8.230 nan 0.000 0.433 172 S N -0.588 114.900 115.700 -0.352 0.000 2.351 172 S HA -0.248 4.224 4.470 0.003 0.000 0.220 172 S C 2.050 176.457 174.600 -0.321 0.000 1.035 172 S CA 1.684 59.558 58.200 -0.543 0.000 1.031 172 S CB -0.247 62.255 63.200 -1.164 0.000 0.928 172 S HN 0.533 nan 8.310 nan 0.000 0.433 173 K N 1.010 121.215 120.400 -0.325 0.000 2.052 173 K HA -0.231 4.091 4.320 0.003 0.000 0.215 173 K C 2.392 178.859 176.600 -0.222 0.000 1.053 173 K CA 1.545 57.701 56.287 -0.217 0.000 0.934 173 K CB -0.722 31.700 32.500 -0.130 0.000 0.717 173 K HN 0.478 nan 8.250 nan 0.000 0.450 174 A N 1.382 124.092 122.820 -0.182 0.000 1.884 174 A HA -0.259 4.063 4.320 0.003 0.000 0.219 174 A C 2.559 180.066 177.584 -0.128 0.000 1.197 174 A CA 2.062 54.006 52.037 -0.155 0.000 0.637 174 A CB -1.223 17.778 19.000 0.002 0.000 0.827 174 A HN 0.520 nan 8.150 nan 0.000 0.450 175 C N -0.482 118.767 119.300 -0.084 0.000 2.422 175 C HA -0.051 4.411 4.460 0.003 0.000 0.279 175 C C 2.525 177.496 174.990 -0.032 0.000 1.305 175 C CA 1.148 60.150 59.018 -0.026 0.000 1.757 175 C CB -1.191 26.610 27.740 0.100 0.000 1.962 175 C HN 0.751 nan 8.230 nan 0.000 0.499 176 R N 0.674 121.132 120.500 -0.071 0.000 2.388 176 R HA 0.116 4.458 4.340 0.003 0.000 0.247 176 R C -0.115 176.126 176.300 -0.097 0.000 0.931 176 R CA 0.169 56.228 56.100 -0.068 0.000 1.082 176 R CB -0.582 29.676 30.300 -0.069 0.000 1.135 176 R HN 0.477 nan 8.270 nan 0.000 0.525 177 N N 1.608 120.229 118.700 -0.132 0.000 2.735 177 N HA -0.133 4.609 4.740 0.003 0.000 0.248 177 N C -1.195 174.204 175.510 -0.184 0.000 1.083 177 N CA 1.362 54.317 53.050 -0.159 0.000 0.703 177 N CB -1.020 37.402 38.487 -0.109 0.000 1.005 177 N HN 0.482 nan 8.380 nan 0.000 0.550 178 D N 0.798 121.062 120.400 -0.227 0.000 2.283 178 D HA 0.373 5.014 4.640 0.003 0.000 0.248 178 D C -1.787 174.320 176.300 -0.322 0.000 1.072 178 D CA -0.972 52.901 54.000 -0.212 0.000 0.929 178 D CB 0.805 41.502 40.800 -0.173 0.000 1.182 178 D HN 0.075 nan 8.370 nan 0.000 0.433 179 P HA 0.214 nan 4.420 nan 0.000 0.274 179 P C -0.555 176.618 177.300 -0.212 0.000 1.231 179 P CA -0.361 62.586 63.100 -0.255 0.000 0.790 179 P CB 0.354 31.985 31.700 -0.116 0.000 0.951 180 F N 0.210 120.125 119.950 -0.058 0.000 2.396 180 F HA 0.272 4.800 4.527 0.003 0.000 0.343 180 F C 1.616 177.396 175.800 -0.034 0.000 1.104 180 F CA -0.505 57.462 58.000 -0.056 0.000 1.161 180 F CB -0.005 38.968 39.000 -0.044 0.000 1.146 180 F HN 0.209 nan 8.300 nan 0.000 0.522 181 T N -1.963 112.696 114.554 0.176 0.000 2.882 181 T HA 0.130 4.481 4.350 0.003 0.000 0.287 181 T C 1.051 175.803 174.700 0.086 0.000 1.014 181 T CA -0.302 61.855 62.100 0.095 0.000 1.049 181 T CB 1.511 70.415 68.868 0.060 0.000 1.001 181 T HN 0.542 nan 8.240 nan 0.000 0.525 182 E N 0.099 120.335 120.200 0.060 0.000 2.110 182 E HA -0.157 4.195 4.350 0.003 0.000 0.193 182 E C 1.996 178.619 176.600 0.039 0.000 0.988 182 E CA 1.466 57.895 56.400 0.048 0.000 0.804 182 E CB -0.473 29.250 29.700 0.038 0.000 0.745 182 E HN 0.801 nan 8.360 nan 0.000 0.458 183 E N 0.673 120.895 120.200 0.036 0.000 2.077 183 E HA -0.132 4.220 4.350 0.003 0.000 0.193 183 E C 0.849 177.469 176.600 0.033 0.000 0.989 183 E CA 0.839 57.259 56.400 0.033 0.000 0.800 183 E CB -0.135 29.583 29.700 0.031 0.000 0.746 183 E HN 0.583 nan 8.360 nan 0.000 0.452 190 L N 1.441 122.734 121.223 0.117 0.000 2.525 190 L HA 0.055 4.396 4.340 0.003 0.000 0.278 190 L C 0.533 177.438 176.870 0.059 0.000 1.218 190 L CA 0.394 55.286 54.840 0.087 0.000 0.878 190 L CB 0.145 42.269 42.059 0.109 0.000 1.127 190 L HN 0.204 nan 8.230 nan 0.000 0.492 191 D N 1.766 122.170 120.400 0.006 0.000 2.424 191 D HA 0.048 4.690 4.640 0.003 0.000 0.244 191 D C 1.034 177.323 176.300 -0.019 0.000 1.134 191 D CA 0.111 54.101 54.000 -0.016 0.000 0.881 191 D CB 0.855 41.641 40.800 -0.023 0.000 1.191 191 D HN 0.348 nan 8.370 nan 0.000 0.445 192 R N 2.668 123.159 120.500 -0.014 0.000 2.105 192 R HA -0.009 4.333 4.340 0.003 0.000 0.214 192 R C 1.942 178.210 176.300 -0.054 0.000 1.091 192 R CA 0.591 56.699 56.100 0.012 0.000 1.007 192 R CB -0.175 30.127 30.300 0.003 0.000 0.912 192 R HN 0.493 nan 8.270 nan 0.000 0.450 193 K N 1.372 121.737 120.400 -0.059 0.000 2.360 193 K HA -0.063 4.259 4.320 0.003 0.000 0.201 193 K C 1.077 177.593 176.600 -0.141 0.000 1.046 193 K CA 1.807 58.057 56.287 -0.062 0.000 0.945 193 K CB -0.018 32.472 32.500 -0.017 0.000 0.750 193 K HN 0.156 nan 8.250 nan 0.000 0.464 194 T N -2.505 111.945 114.554 -0.172 0.000 3.040 194 T HA 0.220 4.572 4.350 0.003 0.000 0.266 194 T C 1.472 175.999 174.700 -0.288 0.000 1.005 194 T CA -0.490 61.451 62.100 -0.265 0.000 0.906 194 T CB -0.054 68.710 68.868 -0.174 0.000 1.082 194 T HN 0.216 nan 8.240 nan 0.000 0.531 195 I N 1.647 122.065 120.570 -0.253 0.000 2.830 195 I HA 0.106 4.278 4.170 0.003 0.000 0.263 195 I C -0.308 175.641 176.117 -0.279 0.000 1.230 195 I CA 0.653 61.785 61.300 -0.280 0.000 1.480 195 I CB 0.366 38.142 38.000 -0.374 0.000 1.095 195 I HN 0.080 nan 8.210 nan 0.000 0.455 196 V N 3.313 123.042 119.914 -0.309 0.000 2.313 196 V HA 0.303 4.425 4.120 0.003 0.000 0.278 196 V C -2.271 173.554 176.094 -0.447 0.000 1.017 196 V CA -1.600 60.526 62.300 -0.291 0.000 0.823 196 V CB 0.678 32.387 31.823 -0.191 0.000 1.010 196 V HN 0.068 nan 8.190 nan 0.000 0.443 197 P HA 0.165 nan 4.420 nan 0.000 0.267 197 P C -0.629 176.538 177.300 -0.221 0.000 1.209 197 P CA 0.159 63.075 63.100 -0.307 0.000 0.763 197 P CB 0.155 31.760 31.700 -0.158 0.000 0.816 198 Y N 1.441 121.687 120.300 -0.091 0.000 2.314 198 Y HA 0.222 4.773 4.550 0.003 0.000 0.334 198 Y C 1.146 177.019 175.900 -0.045 0.000 1.266 198 Y CA -1.001 57.051 58.100 -0.080 0.000 1.391 198 Y CB 0.526 38.939 38.460 -0.078 0.000 1.306 198 Y HN 0.103 nan 8.280 nan 0.000 0.558 199 L N 1.981 123.290 121.223 0.144 0.000 2.326 199 L HA 0.383 4.724 4.340 0.003 0.000 0.278 199 L C 0.399 177.357 176.870 0.146 0.000 1.092 199 L CA -0.580 54.320 54.840 0.100 0.000 0.810 199 L CB 0.757 42.844 42.059 0.047 0.000 1.153 199 L HN 0.721 nan 8.230 nan 0.000 0.439 200 E N 2.704 122.980 120.200 0.127 0.000 2.316 200 E HA 0.156 4.508 4.350 0.003 0.000 0.275 200 E C 0.276 176.952 176.600 0.126 0.000 1.029 200 E CA -0.592 55.876 56.400 0.114 0.000 0.871 200 E CB 0.104 29.852 29.700 0.082 0.000 1.022 200 E HN 0.761 nan 8.360 nan 0.000 0.418 201 N N 0.227 118.993 118.700 0.110 0.000 2.738 201 N HA -0.190 4.552 4.740 0.003 0.000 0.249 201 N C -0.893 174.690 175.510 0.122 0.000 1.047 201 N CA 0.830 53.933 53.050 0.088 0.000 0.707 201 N CB -1.809 36.710 38.487 0.055 0.000 0.937 201 N HN 0.705 nan 8.380 nan 0.000 0.545 202 Y N 0.836 121.154 120.300 0.029 0.000 2.304 202 Y HA 0.359 4.910 4.550 0.003 0.000 0.328 202 Y C 1.867 177.791 175.900 0.039 0.000 1.123 202 Y CA 0.740 58.866 58.100 0.043 0.000 1.218 202 Y CB 0.851 39.350 38.460 0.065 0.000 1.207 202 Y HN 0.225 nan 8.280 nan 0.000 0.495 203 T N 3.299 117.548 114.554 -0.508 0.000 3.286 203 T HA 0.335 4.687 4.350 0.003 0.000 0.237 203 T C -0.176 174.305 174.700 -0.365 0.000 0.969 203 T CA 0.068 61.988 62.100 -0.301 0.000 1.298 203 T CB 0.205 68.955 68.868 -0.196 0.000 1.053 203 T HN 0.493 nan 8.240 nan 0.000 0.402 204 I N 0.562 120.764 120.570 -0.613 0.000 2.743 204 I HA 0.537 4.708 4.170 0.003 0.000 0.284 204 I C -1.147 174.786 176.117 -0.307 0.000 1.596 204 I CA -0.401 60.706 61.300 -0.321 0.000 1.066 204 I CB 1.380 39.335 38.000 -0.074 0.000 1.473 204 I HN 0.659 nan 8.210 nan 0.000 0.428 205 G N 5.717 114.436 108.800 -0.135 0.000 2.827 205 G HA2 0.540 4.502 3.960 0.003 0.000 0.296 205 G HA3 0.540 4.502 3.960 0.003 0.000 0.296 205 G C -2.698 172.212 174.900 0.017 0.000 1.362 205 G CA -0.542 44.534 45.100 -0.039 0.000 0.809 205 G HN 0.306 nan 8.290 nan 0.000 0.522 206 P HA 0.011 nan 4.420 nan 0.000 0.230 206 P C 0.770 178.085 177.300 0.024 0.000 1.158 206 P CA 0.908 64.007 63.100 -0.003 0.000 0.769 206 P CB 0.413 32.120 31.700 0.012 0.000 0.807 207 E N 0.228 120.482 120.200 0.090 0.000 2.204 207 E HA -0.090 4.261 4.350 0.003 0.000 0.194 207 E C 1.695 178.327 176.600 0.054 0.000 0.989 207 E CA 1.143 57.597 56.400 0.091 0.000 0.824 207 E CB -0.588 29.179 29.700 0.111 0.000 0.756 207 E HN 0.255 nan 8.360 nan 0.000 0.477 208 V N -1.503 118.418 119.914 0.012 0.000 3.342 208 V HA 0.143 4.265 4.120 0.003 0.000 0.322 208 V C -0.226 175.759 176.094 -0.183 0.000 1.370 208 V CA -0.495 61.750 62.300 -0.091 0.000 1.170 208 V CB -0.306 31.392 31.823 -0.208 0.000 1.101 208 V HN -0.141 nan 8.190 nan 0.000 0.442 209 D N 2.361 122.643 120.400 -0.197 0.000 2.583 209 D HA 0.032 4.674 4.640 0.003 0.000 0.232 209 D C 1.035 177.013 176.300 -0.537 0.000 1.128 209 D CA 1.315 55.057 54.000 -0.430 0.000 0.859 209 D CB -0.096 40.432 40.800 -0.452 0.000 1.169 209 D HN 0.621 nan 8.370 nan 0.000 0.481 210 H N 0.930 119.781 119.070 -0.364 0.000 3.237 210 H HA -0.182 4.376 4.556 0.003 0.000 0.231 210 H C 0.420 175.484 175.328 -0.440 0.000 1.148 210 H CA 1.004 56.728 56.048 -0.539 0.000 1.155 210 H CB -1.268 27.810 29.762 -1.140 0.000 1.210 210 H HN 0.593 nan 8.280 nan 0.000 0.317 211 Q N -0.104 119.567 119.800 -0.216 0.000 2.140 211 Q HA 0.386 4.728 4.340 0.003 0.000 0.227 211 Q C 0.286 176.221 176.000 -0.109 0.000 0.798 211 Q CA 0.038 55.773 55.803 -0.114 0.000 0.987 211 Q CB 1.591 30.294 28.738 -0.059 0.000 1.161 211 Q HN 0.293 nan 8.270 nan 0.000 0.480 212 I N 1.331 121.814 120.570 -0.145 0.000 2.378 212 I HA 0.220 4.391 4.170 0.003 0.000 0.291 212 I C -0.340 175.738 176.117 -0.066 0.000 0.992 212 I CA -0.886 60.345 61.300 -0.115 0.000 1.154 212 I CB 1.890 39.782 38.000 -0.181 0.000 1.315 212 I HN -0.212 nan 8.210 nan 0.000 0.448 213 V N 6.941 126.839 119.914 -0.027 0.000 2.614 213 V HA 0.247 4.369 4.120 0.003 0.000 0.291 213 V C 0.007 176.093 176.094 -0.013 0.000 1.049 213 V CA -0.206 62.085 62.300 -0.015 0.000 1.038 213 V CB 0.948 32.773 31.823 0.002 0.000 0.980 213 V HN 0.649 nan 8.190 nan 0.000 0.481 214 K N 2.770 123.161 120.400 -0.015 0.000 2.482 214 K HA 0.603 4.925 4.320 0.003 0.000 0.251 214 K C 0.705 177.300 176.600 -0.008 0.000 0.936 214 K CA -0.259 56.021 56.287 -0.013 0.000 0.791 214 K CB 1.958 34.445 32.500 -0.022 0.000 1.213 214 K HN 0.609 nan 8.250 nan 0.000 0.428 215 A N 1.970 124.788 122.820 -0.004 0.000 1.978 215 A HA -0.194 4.128 4.320 0.003 0.000 0.220 215 A C 1.302 178.884 177.584 -0.003 0.000 1.170 215 A CA 2.088 54.124 52.037 -0.002 0.000 0.636 215 A CB -0.420 18.580 19.000 0.000 0.000 0.810 215 A HN 0.882 nan 8.150 nan 0.000 0.448 216 D N -0.932 119.465 120.400 -0.005 0.000 2.319 216 D HA 0.149 4.790 4.640 0.003 0.000 0.230 216 D C -0.100 176.196 176.300 -0.006 0.000 1.094 216 D CA 0.134 54.131 54.000 -0.005 0.000 0.856 216 D CB -0.181 40.615 40.800 -0.006 0.000 0.915 216 D HN 0.129 nan 8.370 nan 0.000 0.517 217 V N 0.748 120.658 119.914 -0.007 0.000 2.577 217 V HA 0.592 4.713 4.120 0.003 0.000 0.303 217 V C 0.153 176.244 176.094 -0.004 0.000 1.042 217 V CA -1.452 60.844 62.300 -0.006 0.000 0.872 217 V CB 1.490 33.306 31.823 -0.012 0.000 0.998 217 V HN 0.293 nan 8.190 nan 0.000 0.423 218 A N 3.436 126.255 122.820 -0.002 0.000 2.477 218 A HA 0.819 5.141 4.320 0.003 0.000 0.246 218 A C 0.758 178.340 177.584 -0.002 0.000 1.078 218 A CA 0.865 52.901 52.037 -0.002 0.000 0.770 218 A CB 0.063 19.062 19.000 -0.002 0.000 1.011 218 A HN 2.042 nan 8.150 nan 0.000 0.494 219 G N -0.120 108.678 108.800 -0.002 0.000 2.369 219 G HA2 0.676 4.638 3.960 0.003 0.000 0.307 219 G HA3 0.676 4.638 3.960 0.003 0.000 0.307 219 G C 0.046 174.948 174.900 0.003 0.000 1.327 219 G CA 0.373 45.472 45.100 -0.002 0.000 0.963 219 G HN 2.891 nan 8.290 nan 0.000 0.590 227 V N 0.189 120.086 119.914 -0.028 0.000 3.166 227 V HA 0.770 4.891 4.120 0.003 0.000 0.317 227 V C 0.297 176.369 176.094 -0.038 0.000 1.136 227 V CA -0.412 61.870 62.300 -0.030 0.000 1.035 227 V CB 1.663 nan 31.823 nan 0.000 1.110 227 V HN 0.100 nan 8.190 nan 0.000 0.450 228 S N 0.964 116.644 115.700 -0.033 0.000 2.509 228 S HA 0.601 5.073 4.470 0.003 0.000 0.287 228 S C -0.040 174.529 174.600 -0.052 0.000 1.248 228 S CA 0.532 58.712 58.200 -0.034 0.000 1.089 228 S CB -0.606 62.579 63.200 -0.025 0.000 0.900 228 S HN 2.318 nan 8.310 nan 0.000 0.496 229 A N 3.857 126.640 122.820 -0.063 0.000 2.588 229 A HA 0.882 5.203 4.320 0.003 0.000 0.290 229 A C -0.403 177.122 177.584 -0.099 0.000 1.136 229 A CA -0.351 51.626 52.037 -0.101 0.000 0.681 229 A CB 1.337 20.245 19.000 -0.154 0.000 1.282 229 A HN 1.370 nan 8.150 nan 0.000 0.421 230 S N -1.560 114.058 115.700 -0.137 0.000 2.671 230 S HA 0.809 5.281 4.470 0.003 0.000 0.277 230 S C -1.568 172.921 174.600 -0.185 0.000 1.165 230 S CA -0.627 57.521 58.200 -0.086 0.000 0.822 230 S CB 0.813 64.024 63.200 0.018 0.000 1.150 230 S HN 0.938 nan 8.310 nan 0.000 0.479 231 W N 0.118 121.404 121.300 -0.024 0.000 2.627 231 W HA 0.795 5.456 4.660 0.001 0.000 0.339 231 W C -0.073 176.435 176.519 -0.018 0.000 1.058 231 W CA -0.170 57.157 57.345 -0.030 0.000 1.223 231 W CB 2.347 31.743 29.460 -0.108 0.000 1.389 231 W HN 1.100 nan 8.180 nan 0.000 0.541 232 A N 2.557 125.582 122.820 0.342 0.000 2.589 232 A HA 0.657 4.978 4.320 0.003 0.000 0.296 232 A C -1.631 176.038 177.584 0.141 0.000 1.062 232 A CA -0.871 51.195 52.037 0.048 0.000 0.686 232 A CB 0.608 19.576 19.000 -0.054 0.000 1.282 232 A HN 0.542 nan 8.150 nan 0.000 0.404 233 F N 0.466 120.393 119.950 -0.038 0.000 2.389 233 F HA 0.570 5.099 4.527 0.004 0.000 0.337 233 F C -0.285 175.351 175.800 -0.273 0.000 1.112 233 F CA 0.051 58.063 58.000 0.021 0.000 1.192 233 F CB 0.975 39.995 39.000 0.033 0.000 1.185 233 F HN 0.445 nan 8.300 nan 0.000 0.552 234 F N 0.381 120.593 119.950 0.438 0.000 2.529 234 F HA 0.337 4.865 4.527 0.003 0.000 0.320 234 F C 0.090 175.961 175.800 0.117 0.000 1.118 234 F CA -0.741 57.409 58.000 0.249 0.000 0.915 234 F CB 2.106 41.341 39.000 0.392 0.000 1.161 234 F HN 0.219 nan 8.300 nan 0.000 0.445 235 T N 3.419 118.028 114.554 0.092 0.000 2.875 235 T HA 0.546 4.897 4.350 0.003 0.000 0.284 235 T C -1.078 173.480 174.700 -0.237 0.000 0.995 235 T CA -0.259 61.867 62.100 0.043 0.000 1.060 235 T CB 0.417 69.318 68.868 0.055 0.000 0.967 235 T HN 0.211 nan 8.240 nan 0.000 0.476 236 F N 2.233 122.225 119.950 0.070 0.000 2.445 236 F HA 0.382 4.911 4.527 0.003 0.000 0.348 236 F C 0.984 176.795 175.800 0.020 0.000 1.125 236 F CA -1.005 56.995 58.000 0.000 0.000 0.983 236 F CB 1.270 40.219 39.000 -0.086 0.000 1.198 236 F HN 0.552 nan 8.300 nan 0.000 0.436 237 S N 2.819 118.589 115.700 0.117 0.000 2.589 237 S HA 0.248 4.720 4.470 0.003 0.000 0.265 237 S C -1.912 172.735 174.600 0.080 0.000 1.342 237 S CA -0.928 57.316 58.200 0.075 0.000 1.005 237 S CB 1.049 64.265 63.200 0.027 0.000 0.909 237 S HN 0.382 nan 8.310 nan 0.000 0.555 238 P HA -0.059 nan 4.420 nan 0.000 0.219 238 P C 1.270 178.580 177.300 0.017 0.000 1.146 238 P CA 1.115 64.236 63.100 0.036 0.000 0.808 238 P CB 0.080 31.786 31.700 0.011 0.000 0.779 239 K N -0.255 120.154 120.400 0.015 0.000 2.031 239 K HA 0.028 4.350 4.320 0.003 0.000 0.205 239 K C 1.152 177.767 176.600 0.025 0.000 1.049 239 K CA 0.583 56.874 56.287 0.007 0.000 0.939 239 K CB -0.516 31.981 32.500 -0.006 0.000 0.717 239 K HN 0.005 nan 8.250 nan 0.000 0.438 243 E N 1.345 121.550 120.200 0.008 0.000 2.112 243 E HA 0.111 4.463 4.350 0.003 0.000 0.190 243 E C 1.808 178.418 176.600 0.017 0.000 0.979 243 E CA 0.905 57.344 56.400 0.066 0.000 0.814 243 E CB -0.020 29.778 29.700 0.162 0.000 0.762 243 E HN 0.429 nan 8.360 nan 0.000 0.460 244 L N 1.029 122.160 121.223 -0.152 0.000 2.017 244 L HA -0.224 4.117 4.340 0.003 0.000 0.208 244 L C 2.223 178.929 176.870 -0.275 0.000 1.073 244 L CA 1.482 56.041 54.840 -0.468 0.000 0.745 244 L CB -0.241 41.363 42.059 -0.759 0.000 0.894 244 L HN 0.100 nan 8.230 nan 0.000 0.432 245 K N -0.280 119.995 120.400 -0.209 0.000 2.063 245 K HA -0.213 4.109 4.320 0.003 0.000 0.208 245 K C 1.658 178.217 176.600 -0.068 0.000 1.048 245 K CA 1.761 57.970 56.287 -0.130 0.000 0.928 245 K CB -0.162 32.274 32.500 -0.105 0.000 0.713 245 K HN 0.286 nan 8.250 nan 0.000 0.442 246 D N 0.542 120.912 120.400 -0.049 0.000 2.097 246 D HA -0.131 4.511 4.640 0.003 0.000 0.195 246 D C 1.870 178.164 176.300 -0.011 0.000 0.989 246 D CA 1.430 55.422 54.000 -0.012 0.000 0.827 246 D CB -0.270 40.532 40.800 0.004 0.000 0.966 246 D HN 0.225 nan 8.370 nan 0.000 0.456 247 A N 0.813 123.619 122.820 -0.023 0.000 1.933 247 A HA -0.030 4.292 4.320 0.003 0.000 0.218 247 A C 2.263 179.833 177.584 -0.024 0.000 1.175 247 A CA 2.164 54.196 52.037 -0.009 0.000 0.628 247 A CB -0.618 18.383 19.000 0.001 0.000 0.814 247 A HN 0.240 nan 8.150 nan 0.000 0.444 248 A N -0.445 122.343 122.820 -0.053 0.000 1.968 248 A HA -0.012 4.309 4.320 0.003 0.000 0.217 248 A C 2.401 179.966 177.584 -0.032 0.000 1.169 248 A CA 2.204 54.214 52.037 -0.045 0.000 0.638 248 A CB -1.152 17.809 19.000 -0.065 0.000 0.812 248 A HN 0.730 nan 8.150 nan 0.000 0.446 249 T N -2.301 112.242 114.554 -0.019 0.000 2.857 249 T HA -0.000 4.351 4.350 0.003 0.000 0.266 249 T C 2.010 176.693 174.700 -0.029 0.000 1.048 249 T CA 2.035 64.128 62.100 -0.012 0.000 1.139 249 T CB -0.585 68.312 68.868 0.047 0.000 0.874 249 T HN 0.487 nan 8.240 nan 0.000 0.455 250 K N 1.421 121.812 120.400 -0.015 0.000 2.280 250 K HA -0.008 4.313 4.320 0.003 0.000 0.202 250 K C 2.131 178.717 176.600 -0.024 0.000 1.047 250 K CA 1.788 58.066 56.287 -0.014 0.000 0.942 250 K CB -1.404 31.096 32.500 -0.001 0.000 0.739 250 K HN 0.851 nan 8.250 nan 0.000 0.457 251 T N -2.114 112.423 114.554 -0.028 0.000 3.228 251 T HA 0.464 4.816 4.350 0.003 0.000 0.278 251 T C 0.583 175.257 174.700 -0.043 0.000 1.014 251 T CA -0.598 61.485 62.100 -0.030 0.000 0.904 251 T CB -0.536 68.322 68.868 -0.018 0.000 1.110 251 T HN 0.245 nan 8.240 nan 0.000 0.541 259 V N -0.777 119.230 119.914 0.156 0.000 2.960 259 V HA 0.915 5.037 4.120 0.003 0.000 0.315 259 V C -0.078 176.052 176.094 0.061 0.000 1.087 259 V CA -0.779 61.565 62.300 0.072 0.000 0.982 259 V CB 1.478 33.308 31.823 0.012 0.000 1.039 259 V HN 0.964 nan 8.190 nan 0.000 0.437 260 S N 1.325 117.045 115.700 0.033 0.000 2.614 260 S HA 0.213 4.684 4.470 0.003 0.000 0.265 260 S C 1.111 175.699 174.600 -0.020 0.000 1.303 260 S CA 0.467 58.679 58.200 0.020 0.000 1.000 260 S CB 0.932 64.154 63.200 0.038 0.000 0.935 260 S HN 0.945 nan 8.310 nan 0.000 0.551 261 T N 1.258 115.789 114.554 -0.039 0.000 2.653 261 T HA -0.181 4.171 4.350 0.003 0.000 0.268 261 T C 1.403 176.015 174.700 -0.147 0.000 1.035 261 T CA 1.887 63.904 62.100 -0.139 0.000 1.154 261 T CB -0.720 68.062 68.868 -0.143 0.000 0.862 261 T HN 0.774 nan 8.240 nan 0.000 0.441 262 D N 0.439 120.842 120.400 0.005 0.000 2.088 262 D HA -0.153 4.489 4.640 0.003 0.000 0.191 262 D C 1.390 177.760 176.300 0.117 0.000 0.992 262 D CA 1.602 55.679 54.000 0.130 0.000 0.831 262 D CB -0.283 40.646 40.800 0.215 0.000 0.973 262 D HN 0.206 nan 8.370 nan 0.000 0.447 263 D N -0.058 120.357 120.400 0.025 0.000 2.913 263 D HA -0.343 4.299 4.640 0.003 0.000 0.555 263 D C 1.571 177.834 176.300 -0.061 0.000 0.581 263 D CA 2.755 56.728 54.000 -0.045 0.000 1.517 263 D CB -1.341 39.440 40.800 -0.033 0.000 0.270 263 D HN 0.392 nan 8.370 nan 0.000 0.245 264 A N -0.362 122.407 122.820 -0.084 0.000 1.877 264 A HA -0.106 4.215 4.320 0.003 0.000 0.216 264 A C 2.258 179.771 177.584 -0.120 0.000 1.186 264 A CA 2.214 54.182 52.037 -0.116 0.000 0.620 264 A CB -0.662 18.234 19.000 -0.174 0.000 0.822 264 A HN 0.334 nan 8.150 nan 0.000 0.443 265 L N -0.112 120.996 121.223 -0.191 0.000 2.056 265 L HA -0.059 4.283 4.340 0.003 0.000 0.207 265 L C 2.521 179.472 176.870 0.135 0.000 1.078 265 L CA 2.399 57.098 54.840 -0.236 0.000 0.749 265 L CB -0.761 40.930 42.059 -0.613 0.000 0.901 265 L HN 0.298 nan 8.230 nan 0.000 0.433 266 S N -0.136 115.709 115.700 0.242 0.000 2.359 266 S HA -0.191 4.280 4.470 0.003 0.000 0.224 266 S C 2.118 176.778 174.600 0.100 0.000 1.035 266 S CA 1.230 59.580 58.200 0.251 0.000 1.018 266 S CB -0.670 62.536 63.200 0.010 0.000 0.876 266 S HN 0.670 nan 8.310 nan 0.000 0.448 267 A N 1.030 123.855 122.820 0.009 0.000 1.892 267 A HA -0.156 4.166 4.320 0.003 0.000 0.218 267 A C 1.922 179.614 177.584 0.180 0.000 1.188 267 A CA 1.779 53.862 52.037 0.076 0.000 0.631 267 A CB -0.995 18.013 19.000 0.014 0.000 0.822 267 A HN 0.495 nan 8.150 nan 0.000 0.447 268 F N 0.500 120.468 119.950 0.030 0.000 2.095 268 F HA -0.176 4.352 4.527 0.002 0.000 0.298 268 F C 1.984 177.933 175.800 0.249 0.000 1.104 268 F CA 1.840 59.876 58.000 0.060 0.000 1.232 268 F CB -0.239 38.704 39.000 -0.095 0.000 0.987 268 F HN 0.196 nan 8.300 nan 0.000 0.475 269 I N -1.664 119.122 120.570 0.360 0.000 2.252 269 I HA -0.279 3.893 4.170 0.003 0.000 0.245 269 I C 2.190 178.486 176.117 0.299 0.000 1.102 269 I CA 1.015 62.550 61.300 0.391 0.000 1.385 269 I CB -0.723 37.598 38.000 0.535 0.000 1.064 269 I HN 0.325 nan 8.210 nan 0.000 0.414 270 W N 2.492 123.892 121.300 0.166 0.000 2.317 270 W HA -0.268 4.394 4.660 0.002 0.000 0.318 270 W C 2.633 179.156 176.519 0.006 0.000 1.227 270 W CA 1.756 59.186 57.345 0.141 0.000 1.269 270 W CB -0.633 28.912 29.460 0.142 0.000 1.155 270 W HN 0.017 nan 8.180 nan 0.000 0.484 271 K N -0.189 120.254 120.400 0.071 0.000 2.020 271 K HA -0.219 4.102 4.320 0.003 0.000 0.212 271 K C 2.191 178.718 176.600 -0.123 0.000 1.050 271 K CA 2.538 58.758 56.287 -0.112 0.000 0.929 271 K CB -0.487 31.946 32.500 -0.112 0.000 0.714 271 K HN 0.043 nan 8.250 nan 0.000 0.443 272 S N 0.406 116.004 115.700 -0.170 0.000 2.368 272 S HA -0.112 4.359 4.470 0.003 0.000 0.224 272 S C 2.059 176.541 174.600 -0.196 0.000 1.029 272 S CA 1.063 59.143 58.200 -0.201 0.000 0.988 272 S CB -0.296 62.778 63.200 -0.210 0.000 0.838 272 S HN 0.529 nan 8.310 nan 0.000 0.462 273 A N 1.641 124.368 122.820 -0.155 0.000 1.908 273 A HA -0.117 4.205 4.320 0.003 0.000 0.218 273 A C 2.355 179.903 177.584 -0.060 0.000 1.181 273 A CA 2.022 53.987 52.037 -0.120 0.000 0.627 273 A CB -0.980 18.009 19.000 -0.018 0.000 0.818 273 A HN 0.444 nan 8.150 nan 0.000 0.445 274 S N -0.982 114.703 115.700 -0.024 0.000 2.356 274 S HA -0.162 4.310 4.470 0.003 0.000 0.223 274 S C 2.071 176.626 174.600 -0.075 0.000 1.032 274 S CA 1.341 59.511 58.200 -0.050 0.000 1.005 274 S CB -0.366 62.757 63.200 -0.128 0.000 0.867 274 S HN 0.677 nan 8.310 nan 0.000 0.449 275 R N 1.250 121.696 120.500 -0.090 0.000 2.097 275 R HA -0.156 4.186 4.340 0.003 0.000 0.236 275 R C 2.321 178.579 176.300 -0.070 0.000 1.135 275 R CA 2.182 58.236 56.100 -0.077 0.000 0.934 275 R CB -0.695 29.561 30.300 -0.072 0.000 0.846 275 R HN 0.426 nan 8.270 nan 0.000 0.431 276 V N -1.333 118.527 119.914 -0.091 0.000 2.626 276 V HA -0.116 4.006 4.120 0.003 0.000 0.252 276 V C 2.081 178.132 176.094 -0.071 0.000 1.067 276 V CA 1.772 64.020 62.300 -0.087 0.000 1.081 276 V CB -0.669 31.078 31.823 -0.126 0.000 0.686 276 V HN 0.285 nan 8.190 nan 0.000 0.468 277 R N -0.146 120.313 120.500 -0.067 0.000 2.189 277 R HA 0.214 4.556 4.340 0.003 0.000 0.218 277 R C 2.283 178.559 176.300 -0.040 0.000 1.074 277 R CA 1.181 57.250 56.100 -0.051 0.000 0.991 277 R CB -0.460 29.817 30.300 -0.039 0.000 0.883 277 R HN 0.482 nan 8.270 nan 0.000 0.457 278 L N 0.952 122.149 121.223 -0.043 0.000 2.189 278 L HA -0.213 4.129 4.340 0.003 0.000 0.214 278 L C 1.759 178.610 176.870 -0.031 0.000 1.097 278 L CA 1.070 55.888 54.840 -0.036 0.000 0.764 278 L CB -0.254 41.782 42.059 -0.039 0.000 0.900 278 L HN 0.172 nan 8.230 nan 0.000 0.436 279 E N 0.261 120.442 120.200 -0.033 0.000 2.418 279 E HA -0.145 4.206 4.350 0.003 0.000 0.197 279 E C 1.639 178.223 176.600 -0.026 0.000 1.026 279 E CA 0.699 57.082 56.400 -0.028 0.000 0.862 279 E CB 0.111 29.793 29.700 -0.030 0.000 0.799 279 E HN 0.665 nan 8.360 nan 0.000 0.518 280 R N -0.848 119.636 120.500 -0.028 0.000 2.555 280 R HA 0.201 4.543 4.340 0.003 0.000 0.312 280 R C 0.646 176.933 176.300 -0.021 0.000 0.938 280 R CA 0.090 56.175 56.100 -0.025 0.000 1.112 280 R CB 0.114 30.397 30.300 -0.028 0.000 1.535 280 R HN 0.023 nan 8.270 nan 0.000 0.525 281 I N -3.123 117.434 120.570 -0.021 0.000 3.006 281 I HA 0.456 4.628 4.170 0.003 0.000 0.306 281 I C -1.349 174.757 176.117 -0.017 0.000 1.250 281 I CA -0.901 60.389 61.300 -0.017 0.000 0.996 281 I CB 1.567 39.559 38.000 -0.014 0.000 1.261 281 I HN 0.062 nan 8.210 nan 0.000 0.442 282 D N 1.396 121.787 120.400 -0.014 0.000 2.341 282 D HA 0.488 5.130 4.640 0.003 0.000 0.245 282 D C 1.630 177.919 176.300 -0.018 0.000 1.106 282 D CA 0.580 54.571 54.000 -0.015 0.000 0.905 282 D CB 1.604 42.397 40.800 -0.012 0.000 1.202 282 D HN 1.453 nan 8.370 nan 0.000 0.426 283 G N 0.251 109.037 108.800 -0.022 0.000 2.516 283 G HA2 -0.265 3.697 3.960 0.003 0.000 0.221 283 G HA3 -0.265 3.697 3.960 0.003 0.000 0.221 283 G C 1.525 176.410 174.900 -0.025 0.000 1.107 283 G CA 1.098 46.180 45.100 -0.029 0.000 0.747 283 G HN 0.679 nan 8.290 nan 0.000 0.567 284 S N 0.031 115.721 115.700 -0.016 0.000 2.527 284 S HA 0.488 4.960 4.470 0.003 0.000 0.222 284 S C 1.396 175.995 174.600 -0.002 0.000 0.985 284 S CA 0.399 58.593 58.200 -0.010 0.000 0.921 284 S CB 0.002 63.197 63.200 -0.007 0.000 0.772 284 S HN 0.644 nan 8.310 nan 0.000 0.529 285 A N 3.658 126.478 122.820 -0.001 0.000 2.548 285 A HA 0.419 4.740 4.320 0.003 0.000 0.247 285 A C -2.337 175.261 177.584 0.023 0.000 1.067 285 A CA -0.994 51.049 52.037 0.009 0.000 0.757 285 A CB -0.479 18.525 19.000 0.007 0.000 0.996 285 A HN 0.299 nan 8.150 nan 0.000 0.504 286 P HA 0.223 nan 4.420 nan 0.000 0.269 286 P C -0.089 177.267 177.300 0.094 0.000 1.209 286 P CA 0.239 63.376 63.100 0.061 0.000 0.776 286 P CB 0.818 32.553 31.700 0.060 0.000 0.876 287 T N 0.905 115.554 114.554 0.157 0.000 2.879 287 T HA 0.316 4.668 4.350 0.003 0.000 0.290 287 T C -1.331 173.603 174.700 0.389 0.000 0.993 287 T CA -0.658 61.605 62.100 0.272 0.000 0.975 287 T CB 0.533 69.611 68.868 0.350 0.000 0.981 287 T HN 0.357 nan 8.240 nan 0.000 0.439 288 E N 4.190 124.536 120.200 0.244 0.000 2.145 288 E HA 0.444 4.796 4.350 0.003 0.000 0.270 288 E C -1.387 175.170 176.600 -0.072 0.000 0.906 288 E CA -0.777 55.706 56.400 0.138 0.000 0.761 288 E CB 0.855 30.572 29.700 0.027 0.000 1.116 288 E HN 0.574 nan 8.360 nan 0.000 0.408 289 F N 4.942 124.588 119.950 -0.507 0.000 2.411 289 F HA 0.337 4.866 4.527 0.003 0.000 0.355 289 F C -0.800 174.784 175.800 -0.361 0.000 1.117 289 F CA -0.530 56.969 58.000 -0.835 0.000 1.139 289 F CB 0.517 38.484 39.000 -1.723 0.000 1.120 289 F HN 0.452 nan 8.300 nan 0.000 0.493 290 C N 6.702 125.705 119.300 -0.494 0.000 2.322 290 C HA 0.584 5.046 4.460 0.003 0.000 0.324 290 C C -0.134 174.632 174.990 -0.373 0.000 1.284 290 C CA -0.891 57.937 59.018 -0.317 0.000 1.606 290 C CB 0.813 28.425 27.740 -0.214 0.000 2.251 290 C HN 0.835 nan 8.230 nan 0.000 0.502 291 R N 2.302 122.692 120.500 -0.184 0.000 2.451 291 R HA 0.609 4.950 4.340 0.003 0.000 0.307 291 R C -0.295 175.948 176.300 -0.094 0.000 0.965 291 R CA -0.149 55.920 56.100 -0.052 0.000 0.865 291 R CB 1.053 31.461 30.300 0.180 0.000 1.174 291 R HN 0.891 nan 8.270 nan 0.000 0.455 292 A N 3.429 126.204 122.820 -0.075 0.000 2.462 292 A HA 0.412 4.733 4.320 0.003 0.000 0.243 292 A C -0.516 177.089 177.584 0.034 0.000 1.076 292 A CA -0.143 51.891 52.037 -0.006 0.000 0.773 292 A CB 0.752 19.790 19.000 0.063 0.000 1.010 292 A HN 0.466 nan 8.150 nan 0.000 0.493 293 V N 3.176 123.117 119.914 0.045 0.000 2.569 293 V HA 0.188 4.309 4.120 0.003 0.000 0.301 293 V C -0.536 175.605 176.094 0.077 0.000 1.044 293 V CA -0.850 61.487 62.300 0.061 0.000 0.874 293 V CB 1.770 33.618 31.823 0.041 0.000 1.002 293 V HN 1.005 nan 8.190 nan 0.000 0.424 294 D N 3.855 124.312 120.400 0.095 0.000 2.451 294 D HA 0.213 4.855 4.640 0.003 0.000 0.254 294 D C 0.939 177.283 176.300 0.073 0.000 1.204 294 D CA 0.659 54.716 54.000 0.095 0.000 0.896 294 D CB 1.752 42.613 40.800 0.102 0.000 1.136 294 D HN 0.707 nan 8.370 nan 0.000 0.499 295 A N 4.799 127.660 122.820 0.067 0.000 2.251 295 A HA 0.030 4.352 4.320 0.003 0.000 0.209 295 A C 2.076 179.679 177.584 0.031 0.000 1.187 295 A CA 0.189 52.252 52.037 0.045 0.000 0.823 295 A CB -0.030 18.993 19.000 0.038 0.000 0.846 295 A HN 0.630 nan 8.150 nan 0.000 0.486 296 R N 0.315 120.844 120.500 0.048 0.000 2.080 296 R HA -0.123 4.219 4.340 0.003 0.000 0.236 296 R C -0.729 175.581 176.300 0.015 0.000 1.137 296 R CA 2.040 58.158 56.100 0.031 0.000 0.943 296 R CB -1.453 28.890 30.300 0.072 0.000 0.846 296 R HN 0.360 nan 8.270 nan 0.000 0.431 297 P HA -0.158 nan 4.420 nan 0.000 0.214 297 P C 0.251 177.557 177.300 0.010 0.000 1.163 297 P CA 1.550 64.663 63.100 0.023 0.000 0.889 297 P CB -0.056 31.664 31.700 0.034 0.000 0.790 301 V N 0.950 120.826 119.914 -0.065 0.000 2.532 301 V HA 0.662 4.784 4.120 0.003 0.000 0.295 301 V C 1.132 177.217 176.094 -0.014 0.000 1.041 301 V CA -0.564 61.681 62.300 -0.091 0.000 0.926 301 V CB 1.698 33.400 31.823 -0.201 0.000 0.992 301 V HN 0.381 nan 8.190 nan 0.000 0.457 302 S N 2.830 118.536 115.700 0.011 0.000 2.558 302 S HA -0.070 4.402 4.470 0.003 0.000 0.291 302 S C 1.377 176.036 174.600 0.098 0.000 1.306 302 S CA 0.211 58.446 58.200 0.058 0.000 1.056 302 S CB -0.068 63.178 63.200 0.077 0.000 0.836 302 S HN 0.863 nan 8.310 nan 0.000 0.504 303 N N 3.560 122.308 118.700 0.079 0.000 2.348 303 N HA -0.081 4.660 4.740 0.003 0.000 0.185 303 N C 0.946 176.511 175.510 0.092 0.000 1.019 303 N CA 1.409 54.510 53.050 0.085 0.000 0.880 303 N CB -0.099 38.427 38.487 0.065 0.000 0.965 303 N HN 0.566 nan 8.380 nan 0.000 0.437 304 N N -0.835 117.922 118.700 0.095 0.000 2.336 304 N HA -0.086 4.656 4.740 0.003 0.000 0.189 304 N C -0.650 174.931 175.510 0.117 0.000 1.113 304 N CA -0.050 53.048 53.050 0.081 0.000 0.858 304 N CB -0.161 38.357 38.487 0.052 0.000 0.970 304 N HN 0.325 nan 8.380 nan 0.000 0.471 305 Y N 4.407 124.725 120.300 0.029 0.000 2.650 305 Y HA 0.065 4.617 4.550 0.003 0.000 0.331 305 Y C -1.454 174.473 175.900 0.044 0.000 1.165 305 Y CA -1.572 56.546 58.100 0.030 0.000 1.473 305 Y CB 0.906 39.370 38.460 0.006 0.000 1.224 305 Y HN 0.048 nan 8.280 nan 0.000 0.533 306 P HA 0.133 nan 4.420 nan 0.000 0.257 306 P C 0.530 177.561 177.300 -0.447 0.000 1.281 306 P CA 0.515 63.443 63.100 -0.287 0.000 0.826 306 P CB 0.317 32.049 31.700 0.053 0.000 1.237 307 G N 0.606 108.836 108.800 -0.950 0.000 2.582 307 G HA2 0.383 4.345 3.960 0.003 0.000 0.232 307 G HA3 0.383 4.345 3.960 0.003 0.000 0.232 307 G C -0.896 173.909 174.900 -0.158 0.000 1.458 307 G CA -0.291 44.473 45.100 -0.560 0.000 1.062 307 G HN 0.161 nan 8.290 nan 0.000 0.566 308 L N 0.667 121.896 121.223 0.009 0.000 2.324 308 L HA 0.598 4.939 4.340 0.003 0.000 0.274 308 L C -1.422 175.536 176.870 0.148 0.000 1.012 308 L CA -0.670 54.223 54.840 0.088 0.000 0.859 308 L CB 0.683 42.788 42.059 0.077 0.000 1.224 308 L HN 0.301 nan 8.230 nan 0.000 0.429 309 L N 5.502 126.824 121.223 0.166 0.000 2.481 309 L HA 0.523 4.865 4.340 0.003 0.000 0.255 309 L C -0.919 176.017 176.870 0.111 0.000 1.192 309 L CA 0.250 55.175 54.840 0.141 0.000 0.924 309 L CB 0.940 43.100 42.059 0.168 0.000 1.179 309 L HN 0.765 nan 8.230 nan 0.000 0.491 310 Q N 2.178 122.035 119.800 0.096 0.000 2.418 310 Q HA 0.488 4.830 4.340 0.003 0.000 0.282 310 Q C -1.734 174.310 176.000 0.072 0.000 1.044 310 Q CA -0.583 55.277 55.803 0.094 0.000 0.813 310 Q CB 2.642 31.455 28.738 0.126 0.000 1.428 310 Q HN 0.557 nan 8.270 nan 0.000 0.402 314 Y N -0.057 119.991 120.300 -0.419 0.000 2.373 314 Y HA 0.665 5.217 4.550 0.002 0.000 0.336 314 Y C -0.208 175.317 175.900 -0.625 0.000 0.979 314 Y CA -0.773 57.081 58.100 -0.411 0.000 1.080 314 Y CB 2.107 40.291 38.460 -0.459 0.000 1.190 314 Y HN 0.839 nan 8.280 nan 0.000 0.446 315 H N 1.773 120.870 119.070 0.044 0.000 2.823 315 H HA 0.407 4.965 4.556 0.003 0.000 0.332 315 H C -1.023 174.445 175.328 0.233 0.000 0.980 315 H CA -0.987 55.132 56.048 0.118 0.000 1.286 315 H CB 1.080 30.881 29.762 0.065 0.000 1.541 315 H HN 0.555 nan 8.280 nan 0.000 0.521 316 N N 1.791 120.684 118.700 0.322 0.000 2.342 316 N HA 0.512 5.254 4.740 0.003 0.000 0.293 316 N C -0.740 174.928 175.510 0.264 0.000 1.026 316 N CA -0.271 52.947 53.050 0.280 0.000 0.857 316 N CB 2.702 41.275 38.487 0.143 0.000 1.256 316 N HN 0.529 nan 8.380 nan 0.000 0.484 317 S N -0.038 115.809 115.700 0.246 0.000 2.873 317 S HA 0.547 5.019 4.470 0.003 0.000 0.303 317 S C -1.253 173.385 174.600 0.062 0.000 1.222 317 S CA -0.445 57.814 58.200 0.098 0.000 0.923 317 S CB 0.793 63.975 63.200 -0.030 0.000 1.286 317 S HN 0.574 nan 8.310 nan 0.000 0.571 318 T N 0.276 114.818 114.554 -0.020 0.000 2.932 318 T HA 0.558 4.910 4.350 0.003 0.000 0.289 318 T C 1.498 176.151 174.700 -0.079 0.000 1.039 318 T CA -0.840 61.247 62.100 -0.021 0.000 1.024 318 T CB 0.684 69.538 68.868 -0.023 0.000 1.090 318 T HN 0.395 nan 8.240 nan 0.000 0.496 319 I N 1.608 122.150 120.570 -0.045 0.000 2.113 319 I HA -0.164 4.008 4.170 0.003 0.000 0.242 319 I C 2.710 178.762 176.117 -0.107 0.000 1.064 319 I CA 2.399 63.657 61.300 -0.070 0.000 1.320 319 I CB -1.865 36.117 38.000 -0.031 0.000 1.028 319 I HN 0.979 nan 8.210 nan 0.000 0.406 320 G N 0.049 108.801 108.800 -0.081 0.000 2.402 320 G HA2 -0.271 3.690 3.960 0.003 0.000 0.216 320 G HA3 -0.271 3.690 3.960 0.003 0.000 0.216 320 G C 1.765 176.604 174.900 -0.102 0.000 1.162 320 G CA 1.358 46.411 45.100 -0.078 0.000 0.777 320 G HN 0.517 nan 8.290 nan 0.000 0.539 321 E N 1.262 121.394 120.200 -0.113 0.000 2.051 321 E HA -0.062 4.290 4.350 0.003 0.000 0.192 321 E C 2.316 178.796 176.600 -0.201 0.000 0.991 321 E CA 1.306 57.627 56.400 -0.132 0.000 0.799 321 E CB -0.413 29.216 29.700 -0.118 0.000 0.748 321 E HN 0.329 nan 8.360 nan 0.000 0.449 322 I N 0.965 121.352 120.570 -0.304 0.000 2.252 322 I HA -0.126 4.045 4.170 0.003 0.000 0.245 322 I C 2.968 178.904 176.117 -0.302 0.000 1.102 322 I CA 1.469 62.494 61.300 -0.459 0.000 1.385 322 I CB -1.355 36.116 38.000 -0.880 0.000 1.064 322 I HN 0.400 nan 8.210 nan 0.000 0.414 323 A N 1.137 123.824 122.820 -0.221 0.000 1.902 323 A HA -0.179 4.143 4.320 0.003 0.000 0.217 323 A C 2.013 179.533 177.584 -0.107 0.000 1.181 323 A CA 1.744 53.693 52.037 -0.147 0.000 0.623 323 A CB -0.487 18.446 19.000 -0.110 0.000 0.818 323 A HN 0.465 nan 8.150 nan 0.000 0.443 324 N N 0.080 118.719 118.700 -0.102 0.000 2.388 324 N HA 0.017 4.759 4.740 0.003 0.000 0.176 324 N C 0.694 176.165 175.510 -0.065 0.000 1.062 324 N CA 0.645 53.653 53.050 -0.069 0.000 0.895 324 N CB -0.109 38.343 38.487 -0.058 0.000 1.018 324 N HN 0.861 nan 8.380 nan 0.000 0.456 325 E N 1.403 121.549 120.200 -0.089 0.000 2.410 325 E HA 0.140 4.492 4.350 0.003 0.000 0.255 325 E C 0.128 176.693 176.600 -0.059 0.000 1.194 325 E CA -0.464 55.890 56.400 -0.077 0.000 0.955 325 E CB 0.512 30.152 29.700 -0.100 0.000 0.988 325 E HN 0.047 nan 8.360 nan 0.000 0.461 326 S N 0.803 116.477 115.700 -0.044 0.000 2.589 326 S HA -0.044 4.427 4.470 0.003 0.000 0.265 326 S C 0.957 175.542 174.600 -0.026 0.000 1.342 326 S CA -0.558 57.627 58.200 -0.025 0.000 1.005 326 S CB 0.951 64.139 63.200 -0.021 0.000 0.909 326 S HN 0.648 nan 8.310 nan 0.000 0.555 327 L N 2.357 123.581 121.223 0.001 0.000 2.017 327 L HA 0.171 4.513 4.340 0.003 0.000 0.208 327 L C 2.411 179.272 176.870 -0.015 0.000 1.073 327 L CA 2.469 57.316 54.840 0.012 0.000 0.745 327 L CB -1.572 40.517 42.059 0.049 0.000 0.894 327 L HN 0.971 nan 8.230 nan 0.000 0.432 328 G N -1.029 107.757 108.800 -0.023 0.000 2.442 328 G HA2 -0.273 3.689 3.960 0.003 0.000 0.219 328 G HA3 -0.273 3.689 3.960 0.003 0.000 0.219 328 G C 1.609 176.484 174.900 -0.041 0.000 1.141 328 G CA 0.922 46.000 45.100 -0.036 0.000 0.763 328 G HN 0.666 nan 8.290 nan 0.000 0.554 329 A N 0.508 123.303 122.820 -0.043 0.000 1.865 329 A HA -0.071 4.250 4.320 0.003 0.000 0.217 329 A C 2.558 180.108 177.584 -0.057 0.000 1.191 329 A CA 2.629 54.636 52.037 -0.049 0.000 0.623 329 A CB -1.093 17.873 19.000 -0.056 0.000 0.826 329 A HN 0.310 nan 8.150 nan 0.000 0.444 330 T N 0.302 114.813 114.554 -0.072 0.000 2.821 330 T HA 0.034 4.386 4.350 0.003 0.000 0.267 330 T C 2.153 176.830 174.700 -0.037 0.000 1.046 330 T CA 1.450 63.501 62.100 -0.081 0.000 1.139 330 T CB -0.431 68.374 68.868 -0.105 0.000 0.871 330 T HN 0.600 nan 8.240 nan 0.000 0.454 331 A N 1.479 124.275 122.820 -0.041 0.000 1.969 331 A HA -0.051 4.271 4.320 0.003 0.000 0.218 331 A C 2.566 180.119 177.584 -0.052 0.000 1.169 331 A CA 1.625 53.630 52.037 -0.054 0.000 0.635 331 A CB -0.723 18.249 19.000 -0.047 0.000 0.810 331 A HN 0.440 nan 8.150 nan 0.000 0.445 332 S N -0.290 115.389 115.700 -0.036 0.000 2.399 332 S HA -0.140 4.332 4.470 0.003 0.000 0.231 332 S C 1.970 176.570 174.600 -0.000 0.000 1.022 332 S CA 1.257 59.444 58.200 -0.022 0.000 0.983 332 S CB -0.277 62.909 63.200 -0.024 0.000 0.803 332 S HN 0.633 nan 8.310 nan 0.000 0.480 333 R N 0.787 121.292 120.500 0.009 0.000 2.096 333 R HA 0.053 4.394 4.340 0.003 0.000 0.235 333 R C 1.956 178.268 176.300 0.020 0.000 1.127 333 R CA 1.001 57.144 56.100 0.071 0.000 0.968 333 R CB -0.395 29.988 30.300 0.138 0.000 0.861 333 R HN 0.378 nan 8.270 nan 0.000 0.440 334 L N -0.119 121.012 121.223 -0.153 0.000 2.270 334 L HA -0.005 4.337 4.340 0.003 0.000 0.210 334 L C 2.413 179.202 176.870 -0.134 0.000 1.104 334 L CA 0.340 54.950 54.840 -0.384 0.000 0.804 334 L CB -0.363 41.417 42.059 -0.465 0.000 0.937 334 L HN 0.091 nan 8.230 nan 0.000 0.450 335 R N 0.914 121.387 120.500 -0.045 0.000 2.162 335 R HA -0.167 4.175 4.340 0.003 0.000 0.245 335 R C 0.936 177.274 176.300 0.063 0.000 1.129 335 R CA 1.727 57.836 56.100 0.014 0.000 0.940 335 R CB -0.676 29.637 30.300 0.022 0.000 0.875 335 R HN 0.530 nan 8.270 nan 0.000 0.437 340 P HA 0.081 nan 4.420 nan 0.000 0.216 340 P C 1.358 178.671 177.300 0.022 0.000 1.150 340 P CA 2.574 65.689 63.100 0.025 0.000 0.837 340 P CB 0.138 31.850 31.700 0.020 0.000 0.786 341 A N -0.218 122.616 122.820 0.023 0.000 1.883 341 A HA -0.124 4.197 4.320 0.003 0.000 0.217 341 A C 1.784 179.383 177.584 0.026 0.000 1.186 341 A CA 1.510 53.561 52.037 0.022 0.000 0.624 341 A CB -1.345 17.668 19.000 0.023 0.000 0.822 341 A HN 0.340 nan 8.150 nan 0.000 0.444 345 Q N 1.404 121.212 119.800 0.012 0.000 2.079 345 Q HA 0.038 4.380 4.340 0.003 0.000 0.200 345 Q C 1.708 177.715 176.000 0.012 0.000 0.974 345 Q CA 2.018 57.830 55.803 0.015 0.000 0.840 345 Q CB 0.026 28.782 28.738 0.031 0.000 0.898 345 Q HN 0.327 nan 8.270 nan 0.000 0.430 346 R N -0.934 119.582 120.500 0.027 0.000 2.075 346 R HA -0.053 4.288 4.340 0.003 0.000 0.232 346 R C 2.287 178.600 176.300 0.021 0.000 1.126 346 R CA 1.812 57.935 56.100 0.037 0.000 0.963 346 R CB -0.388 29.950 30.300 0.063 0.000 0.858 346 R HN 0.300 nan 8.270 nan 0.000 0.435 347 T N 0.581 115.146 114.554 0.018 0.000 2.821 347 T HA -0.066 4.285 4.350 0.003 0.000 0.267 347 T C 1.740 176.438 174.700 -0.004 0.000 1.046 347 T CA 1.008 63.118 62.100 0.017 0.000 1.139 347 T CB -0.099 68.778 68.868 0.015 0.000 0.871 347 T HN 0.265 nan 8.240 nan 0.000 0.454 348 R N 0.710 121.194 120.500 -0.026 0.000 2.083 348 R HA -0.041 4.301 4.340 0.003 0.000 0.237 348 R C 2.920 179.161 176.300 -0.099 0.000 1.137 348 R CA 1.425 57.500 56.100 -0.041 0.000 0.951 348 R CB -0.823 29.450 30.300 -0.045 0.000 0.851 348 R HN 0.444 nan 8.270 nan 0.000 0.434 349 G N 1.552 110.244 108.800 -0.180 0.000 2.421 349 G HA2 -0.265 3.696 3.960 0.003 0.000 0.216 349 G HA3 -0.265 3.696 3.960 0.003 0.000 0.216 349 G C 1.351 176.094 174.900 -0.261 0.000 1.171 349 G CA 0.461 45.283 45.100 -0.462 0.000 0.775 349 G HN 0.165 nan 8.290 nan 0.000 0.543 350 L N 1.600 122.791 121.223 -0.054 0.000 1.990 350 L HA 0.004 4.346 4.340 0.003 0.000 0.213 350 L C 3.076 180.008 176.870 0.104 0.000 1.072 350 L CA 2.455 57.326 54.840 0.052 0.000 0.755 350 L CB -0.942 41.154 42.059 0.062 0.000 0.889 350 L HN 0.253 nan 8.230 nan 0.000 0.432 351 A N -1.821 121.051 122.820 0.087 0.000 1.902 351 A HA -0.212 4.109 4.320 0.003 0.000 0.217 351 A C 2.257 179.962 177.584 0.203 0.000 1.181 351 A CA 2.374 54.511 52.037 0.166 0.000 0.623 351 A CB -1.241 17.857 19.000 0.164 0.000 0.818 351 A HN 0.550 nan 8.150 nan 0.000 0.443 352 T N -1.706 112.921 114.554 0.121 0.000 2.777 352 T HA -0.151 4.201 4.350 0.003 0.000 0.266 352 T C 1.780 176.471 174.700 -0.015 0.000 1.040 352 T CA 1.570 63.657 62.100 -0.021 0.000 1.141 352 T CB -0.430 68.367 68.868 -0.118 0.000 0.868 352 T HN 0.567 nan 8.240 nan 0.000 0.444 353 Y N 1.637 121.906 120.300 -0.052 0.000 2.128 353 Y HA -0.109 4.443 4.550 0.003 0.000 0.284 353 Y C 2.015 177.932 175.900 0.029 0.000 1.154 353 Y CA 1.174 59.321 58.100 0.078 0.000 1.149 353 Y CB -0.473 38.067 38.460 0.134 0.000 0.976 353 Y HN 0.107 nan 8.280 nan 0.000 0.505 354 L N -0.918 120.361 121.223 0.093 0.000 2.017 354 L HA -0.265 4.076 4.340 0.003 0.000 0.208 354 L C 2.545 179.367 176.870 -0.081 0.000 1.073 354 L CA 1.853 56.704 54.840 0.018 0.000 0.745 354 L CB -0.824 41.298 42.059 0.105 0.000 0.894 354 L HN 0.303 nan 8.230 nan 0.000 0.432 355 H N 0.476 119.435 119.070 -0.185 0.000 2.390 355 H HA -0.162 4.395 4.556 0.003 0.000 0.298 355 H C 1.827 176.976 175.328 -0.298 0.000 1.106 355 H CA 1.845 57.708 56.048 -0.309 0.000 1.297 355 H CB 0.007 29.316 29.762 -0.755 0.000 1.375 355 H HN 0.241 nan 8.280 nan 0.000 0.509 356 N N 0.381 118.844 118.700 -0.394 0.000 2.521 356 N HA -0.047 4.695 4.740 0.003 0.000 0.188 356 N C -0.496 174.803 175.510 -0.351 0.000 1.146 356 N CA 0.353 53.172 53.050 -0.384 0.000 0.893 356 N CB 0.049 38.393 38.487 -0.239 0.000 0.975 356 N HN 0.386 nan 8.380 nan 0.000 0.451 357 N N 0.341 118.830 118.700 -0.351 0.000 2.442 357 N HA 0.196 4.938 4.740 0.003 0.000 0.274 357 N C -2.091 173.305 175.510 -0.190 0.000 1.002 357 N CA -1.197 51.679 53.050 -0.289 0.000 0.910 357 N CB 2.825 41.085 38.487 -0.378 0.000 1.244 357 N HN -0.109 nan 8.380 nan 0.000 0.492 358 P HA -0.040 nan 4.420 nan 0.000 0.225 358 P C -0.096 177.165 177.300 -0.066 0.000 1.156 358 P CA 1.059 64.100 63.100 -0.098 0.000 0.787 358 P CB 0.417 32.068 31.700 -0.082 0.000 0.802 359 D N 0.153 120.514 120.400 -0.065 0.000 2.373 359 D HA 0.119 4.761 4.640 0.003 0.000 0.227 359 D C 0.190 176.475 176.300 -0.025 0.000 1.091 359 D CA -0.303 53.677 54.000 -0.034 0.000 0.840 359 D CB 0.721 41.507 40.800 -0.024 0.000 1.060 359 D HN -0.078 nan 8.370 nan 0.000 0.502 360 K N 1.180 121.575 120.400 -0.008 0.000 2.440 360 K HA 0.050 4.372 4.320 0.003 0.000 0.206 360 K C 1.471 178.093 176.600 0.037 0.000 1.025 360 K CA -0.056 56.242 56.287 0.019 0.000 1.135 360 K CB 0.514 33.019 32.500 0.009 0.000 0.856 360 K HN 0.274 nan 8.250 nan 0.000 0.502 361 S N 0.102 115.820 115.700 0.029 0.000 2.562 361 S HA 0.018 4.490 4.470 0.003 0.000 0.221 361 S C 0.954 175.576 174.600 0.037 0.000 0.975 361 S CA 0.272 58.488 58.200 0.027 0.000 0.918 361 S CB -0.018 63.193 63.200 0.018 0.000 0.772 361 S HN 0.195 nan 8.310 nan 0.000 0.531 362 N N 1.263 119.996 118.700 0.056 0.000 2.273 362 N HA 0.266 5.008 4.740 0.003 0.000 0.231 362 N C -0.882 174.667 175.510 0.066 0.000 1.134 362 N CA 0.048 53.132 53.050 0.057 0.000 0.856 362 N CB 1.288 39.814 38.487 0.064 0.000 1.068 362 N HN 0.251 nan 8.380 nan 0.000 0.510 363 V N 0.351 120.310 119.914 0.075 0.000 2.495 363 V HA 0.549 4.671 4.120 0.003 0.000 0.298 363 V C -0.078 176.041 176.094 0.042 0.000 1.031 363 V CA -0.614 61.727 62.300 0.068 0.000 0.871 363 V CB 1.863 33.761 31.823 0.125 0.000 0.988 363 V HN 0.080 nan 8.190 nan 0.000 0.432 364 S N 3.413 119.131 115.700 0.029 0.000 2.543 364 S HA 0.502 4.974 4.470 0.003 0.000 0.271 364 S C 0.292 174.924 174.600 0.053 0.000 1.148 364 S CA -0.648 57.572 58.200 0.033 0.000 0.914 364 S CB 1.618 64.833 63.200 0.026 0.000 1.096 364 S HN 0.583 nan 8.310 nan 0.000 0.471 365 L N 2.998 124.266 121.223 0.077 0.000 2.456 365 L HA 0.053 4.395 4.340 0.003 0.000 0.224 365 L C 1.474 178.462 176.870 0.198 0.000 1.148 365 L CA 1.417 56.346 54.840 0.150 0.000 0.825 365 L CB -0.413 41.710 42.059 0.106 0.000 0.937 365 L HN 0.898 nan 8.230 nan 0.000 0.450 366 T N -5.443 109.174 114.554 0.105 0.000 3.487 366 T HA 0.415 4.766 4.350 0.003 0.000 0.287 366 T C 1.206 175.926 174.700 0.033 0.000 1.004 366 T CA 0.183 62.334 62.100 0.083 0.000 0.977 366 T CB 0.757 69.649 68.868 0.040 0.000 1.180 366 T HN 0.086 nan 8.240 nan 0.000 0.490 367 A N 2.633 125.461 122.820 0.014 0.000 1.948 367 A HA -0.090 4.231 4.320 0.003 0.000 0.220 367 A C 1.915 179.490 177.584 -0.014 0.000 1.177 367 A CA 1.851 53.882 52.037 -0.009 0.000 0.636 367 A CB -0.435 18.543 19.000 -0.036 0.000 0.815 367 A HN 0.730 nan 8.150 nan 0.000 0.449 368 D N -1.614 118.775 120.400 -0.018 0.000 2.479 368 D HA 0.398 5.039 4.640 0.003 0.000 0.218 368 D C 0.191 176.491 176.300 -0.000 0.000 1.177 368 D CA 0.356 54.353 54.000 -0.005 0.000 0.830 368 D CB -0.414 40.394 40.800 0.013 0.000 1.014 368 D HN 0.271 nan 8.370 nan 0.000 0.503 369 A N 0.983 123.801 122.820 -0.003 0.000 2.527 369 A HA 0.252 4.574 4.320 0.003 0.000 0.313 369 A C -0.015 177.559 177.584 -0.016 0.000 1.410 369 A CA -0.534 51.497 52.037 -0.011 0.000 1.060 369 A CB -0.089 18.901 19.000 -0.018 0.000 1.137 369 A HN 0.106 nan 8.150 nan 0.000 0.542 370 D N 3.954 124.349 120.400 -0.008 0.000 2.434 370 D HA 0.104 4.746 4.640 0.003 0.000 0.252 370 D C -1.483 174.802 176.300 -0.024 0.000 1.185 370 D CA -1.596 52.398 54.000 -0.010 0.000 0.886 370 D CB 1.127 41.928 40.800 0.001 0.000 1.148 370 D HN 0.199 nan 8.370 nan 0.000 0.483 371 P HA -0.123 nan 4.420 nan 0.000 0.220 371 P C 1.371 178.639 177.300 -0.054 0.000 1.148 371 P CA 0.742 63.810 63.100 -0.053 0.000 0.803 371 P CB 0.203 31.871 31.700 -0.052 0.000 0.782 372 S N -1.104 114.574 115.700 -0.036 0.000 2.399 372 S HA -0.106 4.365 4.470 0.003 0.000 0.231 372 S C 1.606 176.193 174.600 -0.022 0.000 1.022 372 S CA 2.047 60.228 58.200 -0.033 0.000 0.983 372 S CB -0.872 62.315 63.200 -0.022 0.000 0.803 372 S HN 0.331 nan 8.310 nan 0.000 0.480 373 T N -2.545 112.006 114.554 -0.005 0.000 3.016 373 T HA 0.392 4.743 4.350 0.003 0.000 0.271 373 T C 0.530 175.267 174.700 0.063 0.000 0.968 373 T CA -0.286 61.833 62.100 0.032 0.000 0.891 373 T CB 0.252 69.147 68.868 0.046 0.000 1.149 373 T HN 0.126 nan 8.240 nan 0.000 0.524 374 S N 0.968 116.671 115.700 0.004 0.000 2.645 374 S HA 0.701 5.173 4.470 0.003 0.000 0.266 374 S C 0.035 174.559 174.600 -0.127 0.000 1.258 374 S CA -0.595 57.579 58.200 -0.043 0.000 0.990 374 S CB 1.489 64.639 63.200 -0.083 0.000 0.967 374 S HN 0.287 nan 8.310 nan 0.000 0.556 378 S N 2.550 118.025 115.700 -0.374 0.000 2.640 378 S HA 0.563 5.034 4.470 0.003 0.000 0.320 378 S C -0.608 173.844 174.600 -0.247 0.000 1.097 378 S CA -0.406 57.705 58.200 -0.149 0.000 1.092 378 S CB 1.441 64.725 63.200 0.140 0.000 0.988 378 S HN 0.698 nan 8.310 nan 0.000 0.470 379 S N 2.867 118.475 115.700 -0.152 0.000 2.489 379 S HA 0.328 4.800 4.470 0.003 0.000 0.277 379 S C -0.312 174.454 174.600 0.277 0.000 1.230 379 S CA -0.449 57.738 58.200 -0.020 0.000 1.053 379 S CB 0.064 63.324 63.200 0.099 0.000 0.955 379 S HN 0.786 nan 8.310 nan 0.000 0.488 380 W N 3.728 125.160 121.300 0.220 0.000 3.067 380 W HA 0.396 5.058 4.660 0.002 0.000 0.417 380 W C 1.582 178.178 176.519 0.127 0.000 1.029 380 W CA -0.789 56.641 57.345 0.142 0.000 1.992 380 W CB -1.432 28.081 29.460 0.089 0.000 1.122 380 W HN 0.897 nan 8.180 nan 0.000 0.681 381 A N 1.208 124.241 122.820 0.355 0.000 1.978 381 A HA -0.182 4.139 4.320 0.003 0.000 0.220 381 A C 2.187 179.843 177.584 0.120 0.000 1.170 381 A CA 2.712 54.863 52.037 0.191 0.000 0.636 381 A CB -0.546 18.611 19.000 0.262 0.000 0.810 381 A HN 0.164 nan 8.150 nan 0.000 0.448 382 K N -0.064 120.434 120.400 0.164 0.000 2.459 382 K HA 0.439 4.760 4.320 0.003 0.000 0.193 382 K C 0.910 177.569 176.600 0.098 0.000 1.030 382 K CA 0.727 57.084 56.287 0.116 0.000 1.026 382 K CB -1.700 30.873 32.500 0.122 0.000 0.809 382 K HN 1.035 nan 8.250 nan 0.000 0.504 383 V N -2.911 117.070 119.914 0.112 0.000 3.185 383 V HA 0.648 4.769 4.120 0.003 0.000 0.305 383 V C 1.204 177.316 176.094 0.031 0.000 1.090 383 V CA 0.052 62.393 62.300 0.067 0.000 1.107 383 V CB 1.279 33.118 31.823 0.025 0.000 1.061 383 V HN 0.174 nan 8.190 nan 0.000 0.480 384 G N 0.755 109.558 108.800 0.004 0.000 3.337 384 G HA2 0.192 4.153 3.960 0.003 0.000 0.246 384 G HA3 0.192 4.153 3.960 0.003 0.000 0.246 384 G C 0.868 175.426 174.900 -0.570 0.000 1.131 384 G CA -0.060 44.983 45.100 -0.094 0.000 0.773 384 G HN 0.736 nan 8.290 nan 0.000 0.544 385 L N -1.182 119.724 121.223 -0.529 0.000 2.129 385 L HA -0.117 4.225 4.340 0.003 0.000 0.212 385 L C 2.336 178.766 176.870 -0.734 0.000 1.087 385 L CA 1.008 55.365 54.840 -0.803 0.000 0.757 385 L CB -0.284 41.543 42.059 -0.387 0.000 0.896 385 L HN 0.374 nan 8.230 nan 0.000 0.434 386 W N -0.135 120.892 121.300 -0.455 0.000 2.538 386 W HA -0.178 4.483 4.660 0.002 0.000 0.254 386 W C 2.012 178.356 176.519 -0.291 0.000 1.249 386 W CA 0.859 58.016 57.345 -0.314 0.000 1.253 386 W CB -0.240 29.083 29.460 -0.228 0.000 1.130 386 W HN 0.148 nan 8.180 nan 0.000 0.618 387 D N -1.750 118.496 120.400 -0.257 0.000 2.350 387 D HA -0.017 4.625 4.640 0.003 0.000 0.213 387 D C -0.291 176.015 176.300 0.011 0.000 1.031 387 D CA 0.128 54.064 54.000 -0.106 0.000 0.861 387 D CB -0.138 40.639 40.800 -0.039 0.000 0.926 387 D HN 0.065 nan 8.370 nan 0.000 0.520 388 Y N 0.478 120.744 120.300 -0.056 0.000 2.383 388 Y HA 0.214 4.766 4.550 0.003 0.000 0.344 388 Y C 0.827 176.692 175.900 -0.059 0.000 0.986 388 Y CA -0.943 57.014 58.100 -0.238 0.000 1.175 388 Y CB 1.000 39.147 38.460 -0.521 0.000 1.152 388 Y HN -0.051 nan 8.280 nan 0.000 0.511 389 D N 0.693 121.132 120.400 0.066 0.000 2.392 389 D HA -0.019 4.622 4.640 0.003 0.000 0.206 389 D C 0.204 176.602 176.300 0.163 0.000 1.046 389 D CA -0.219 53.880 54.000 0.165 0.000 0.865 389 D CB -0.156 40.711 40.800 0.112 0.000 0.969 389 D HN 0.517 nan 8.370 nan 0.000 0.509 390 F N 0.425 120.422 119.950 0.078 0.000 3.084 390 F HA -0.137 4.392 4.527 0.003 0.000 0.286 390 F C 1.629 177.438 175.800 0.014 0.000 0.855 390 F CA 0.546 58.580 58.000 0.055 0.000 1.091 390 F CB -1.921 37.179 39.000 0.168 0.000 1.177 390 F HN 0.303 nan 8.300 nan 0.000 0.542 391 G N -0.053 108.795 108.800 0.080 0.000 2.233 391 G HA2 -0.348 3.613 3.960 0.003 0.000 0.270 391 G HA3 -0.348 3.613 3.960 0.003 0.000 0.270 391 G C 0.863 175.788 174.900 0.042 0.000 1.011 391 G CA 0.470 45.594 45.100 0.040 0.000 0.762 391 G HN 0.592 nan 8.290 nan 0.000 0.511 392 L N -0.330 120.915 121.223 0.037 0.000 2.478 392 L HA 0.288 4.630 4.340 0.003 0.000 0.223 392 L C 2.351 179.193 176.870 -0.047 0.000 1.140 392 L CA 0.778 55.606 54.840 -0.020 0.000 0.842 392 L CB -0.288 41.706 42.059 -0.108 0.000 0.953 392 L HN 0.938 nan 8.230 nan 0.000 0.452 393 G N 0.376 109.160 108.800 -0.027 0.000 2.143 393 G HA2 -0.287 3.675 3.960 0.003 0.000 0.248 393 G HA3 -0.287 3.675 3.960 0.003 0.000 0.248 393 G C 0.683 175.570 174.900 -0.021 0.000 0.991 393 G CA 0.383 45.469 45.100 -0.022 0.000 0.689 393 G HN 0.367 nan 8.290 nan 0.000 0.522 394 L N -0.185 121.024 121.223 -0.023 0.000 2.616 394 L HA 0.485 4.827 4.340 0.003 0.000 0.229 394 L C 1.742 178.686 176.870 0.123 0.000 1.110 394 L CA 0.491 55.344 54.840 0.021 0.000 0.884 394 L CB -0.141 41.898 42.059 -0.032 0.000 1.115 394 L HN 1.086 nan 8.230 nan 0.000 0.481 395 G N 0.770 109.641 108.800 0.119 0.000 2.615 395 G HA2 -0.171 3.790 3.960 0.003 0.000 0.218 395 G HA3 -0.171 3.790 3.960 0.003 0.000 0.218 395 G C -0.632 174.438 174.900 0.284 0.000 1.339 395 G CA -0.804 44.393 45.100 0.163 0.000 0.884 395 G HN -0.028 nan 8.290 nan 0.000 0.559 396 K N 0.658 121.200 120.400 0.236 0.000 2.090 396 K HA 0.554 4.875 4.320 0.003 0.000 0.249 396 K C -2.370 174.306 176.600 0.127 0.000 0.995 396 K CA -1.695 54.735 56.287 0.238 0.000 0.914 396 K CB 0.492 33.086 32.500 0.157 0.000 1.057 396 K HN 0.297 nan 8.250 nan 0.000 0.462 397 P HA -0.033 nan 4.420 nan 0.000 0.264 397 P C 0.443 177.592 177.300 -0.253 0.000 1.183 397 P CA 0.396 63.125 63.100 -0.617 0.000 0.763 397 P CB 0.437 31.699 31.700 -0.730 0.000 0.807 398 E N 1.501 121.543 120.200 -0.265 0.000 2.299 398 E HA -0.047 4.305 4.350 0.003 0.000 0.193 398 E C 0.065 176.539 176.600 -0.209 0.000 0.998 398 E CA 0.666 57.012 56.400 -0.089 0.000 0.851 398 E CB 0.385 30.063 29.700 -0.037 0.000 0.795 398 E HN 0.400 nan 8.360 nan 0.000 0.492 399 T N -0.869 113.384 114.554 -0.501 0.000 2.840 399 T HA 0.421 4.772 4.350 0.003 0.000 0.317 399 T C -1.961 172.195 174.700 -0.907 0.000 1.401 399 T CA -0.729 60.968 62.100 -0.670 0.000 1.028 399 T CB 1.856 70.254 68.868 -0.783 0.000 1.317 399 T HN -0.149 nan 8.240 nan 0.000 0.495 400 V N 4.901 124.200 119.914 -1.024 0.000 2.409 400 V HA 0.721 4.843 4.120 0.003 0.000 0.290 400 V C -0.624 175.137 176.094 -0.555 0.000 1.017 400 V CA -0.855 60.931 62.300 -0.858 0.000 0.841 400 V CB 1.440 32.550 31.823 -1.189 0.000 1.003 400 V HN 0.703 nan 8.190 nan 0.000 0.426 401 R N 2.847 123.009 120.500 -0.562 0.000 2.744 401 R HA 0.539 4.881 4.340 0.003 0.000 0.279 401 R C -0.538 175.579 176.300 -0.304 0.000 0.977 401 R CA -0.919 54.862 56.100 -0.531 0.000 0.906 401 R CB 2.429 32.181 30.300 -0.913 0.000 1.197 401 R HN 0.613 nan 8.270 nan 0.000 0.463 402 R N 2.635 123.156 120.500 0.036 0.000 2.340 402 R HA 0.287 4.629 4.340 0.003 0.000 0.300 402 R C -2.144 174.183 176.300 0.045 0.000 1.069 402 R CA -1.511 54.639 56.100 0.083 0.000 0.984 402 R CB 0.617 31.004 30.300 0.146 0.000 1.003 402 R HN 0.242 nan 8.270 nan 0.000 0.459 403 P HA -0.037 nan 4.420 nan 0.000 0.267 403 P C -0.063 177.255 177.300 0.030 0.000 1.200 403 P CA 0.116 63.267 63.100 0.085 0.000 0.772 403 P CB 0.503 32.257 31.700 0.090 0.000 0.855 404 I N 3.745 124.316 120.570 0.002 0.000 2.696 404 I HA 0.267 4.438 4.170 0.003 0.000 0.284 404 I C -0.033 176.145 176.117 0.103 0.000 1.129 404 I CA 0.172 61.398 61.300 -0.124 0.000 1.410 404 I CB 0.001 37.947 38.000 -0.089 0.000 1.399 404 I HN 0.369 nan 8.210 nan 0.000 0.579 405 F N 3.350 123.185 119.950 -0.192 0.000 3.205 405 F HA 0.601 5.130 4.527 0.003 0.000 0.336 405 F C -0.621 175.325 175.800 0.244 0.000 1.255 405 F CA -1.253 56.770 58.000 0.037 0.000 0.998 405 F CB 0.079 39.109 39.000 0.049 0.000 1.531 405 F HN 0.212 nan 8.300 nan 0.000 0.521 406 E N 2.144 122.475 120.200 0.218 0.000 2.442 406 E HA 0.222 4.574 4.350 0.003 0.000 0.262 406 E C -2.516 174.106 176.600 0.036 0.000 1.004 406 E CA -1.197 55.282 56.400 0.132 0.000 0.928 406 E CB -0.168 29.646 29.700 0.190 0.000 0.937 406 E HN 0.217 nan 8.360 nan 0.000 0.446 407 P HA 0.035 nan 4.420 nan 0.000 0.271 407 P C -0.981 176.163 177.300 -0.260 0.000 1.216 407 P CA -0.048 62.842 63.100 -0.351 0.000 0.776 407 P CB 0.639 32.149 31.700 -0.317 0.000 0.881 408 V N 3.032 122.702 119.914 -0.406 0.000 2.398 408 V HA 0.172 4.294 4.120 0.003 0.000 0.282 408 V C 0.321 176.243 176.094 -0.287 0.000 1.014 408 V CA -0.703 61.495 62.300 -0.171 0.000 0.838 408 V CB 0.917 32.781 31.823 0.069 0.000 1.018 408 V HN 0.539 nan 8.190 nan 0.000 0.432 409 E N 2.869 122.939 120.200 -0.217 0.000 2.417 409 E HA 0.150 4.501 4.350 0.003 0.000 0.261 409 E C 0.657 177.132 176.600 -0.208 0.000 1.000 409 E CA 0.910 57.172 56.400 -0.230 0.000 0.919 409 E CB 0.394 30.002 29.700 -0.153 0.000 0.955 409 E HN 0.845 nan 8.360 nan 0.000 0.455 410 S N 0.749 116.302 115.700 -0.244 0.000 2.857 410 S HA -0.216 4.256 4.470 0.003 0.000 0.268 410 S C 0.084 174.535 174.600 -0.249 0.000 1.297 410 S CA 0.730 58.800 58.200 -0.217 0.000 1.280 410 S CB -1.320 61.779 63.200 -0.168 0.000 1.562 410 S HN 0.594 nan 8.310 nan 0.000 0.661 417 K N 2.309 122.582 120.400 -0.212 0.000 2.484 417 K HA 0.110 4.432 4.320 0.003 0.000 0.280 417 K C 0.097 176.347 176.600 -0.584 0.000 1.013 417 K CA -0.133 55.803 56.287 -0.585 0.000 1.029 417 K CB 0.786 32.875 32.500 -0.685 0.000 0.902 417 K HN 0.430 nan 8.250 nan 0.000 0.481 418 K N 4.783 124.742 120.400 -0.734 0.000 2.295 418 K HA 0.065 4.386 4.320 0.003 0.000 0.270 418 K C -1.940 174.159 176.600 -0.835 0.000 1.011 418 K CA -1.558 53.947 56.287 -1.304 0.000 0.953 418 K CB 0.854 32.771 32.500 -0.972 0.000 0.956 418 K HN 0.366 nan 8.250 nan 0.000 0.477 419 P HA -0.143 nan 4.420 nan 0.000 0.222 419 P C 0.019 177.147 177.300 -0.287 0.000 1.147 419 P CA 1.007 63.850 63.100 -0.428 0.000 0.790 419 P CB 0.099 31.599 31.700 -0.334 0.000 0.780 420 D N -1.540 118.682 120.400 -0.297 0.000 2.363 420 D HA 0.026 4.667 4.640 0.003 0.000 0.226 420 D C 1.455 177.682 176.300 -0.121 0.000 1.020 420 D CA 0.862 54.759 54.000 -0.172 0.000 0.892 420 D CB -0.905 39.809 40.800 -0.144 0.000 0.900 420 D HN 0.227 nan 8.370 nan 0.000 0.531 421 G N 0.279 108.991 108.800 -0.146 0.000 2.179 421 G HA2 -0.288 3.673 3.960 0.003 0.000 0.220 421 G HA3 -0.288 3.673 3.960 0.003 0.000 0.220 421 G C -0.035 174.909 174.900 0.073 0.000 0.990 421 G CA 0.062 45.149 45.100 -0.023 0.000 0.646 421 G HN 0.570 nan 8.290 nan 0.000 0.517 422 E N 0.184 120.365 120.200 -0.032 0.000 2.376 422 E HA 0.479 4.831 4.350 0.003 0.000 0.266 422 E C -0.449 176.191 176.600 0.067 0.000 1.009 422 E CA -0.434 56.000 56.400 0.056 0.000 0.902 422 E CB 0.143 29.833 29.700 -0.017 0.000 0.972 422 E HN 0.118 nan 8.360 nan 0.000 0.439 423 F N 2.974 122.925 119.950 0.002 0.000 2.483 423 F HA 0.436 4.965 4.527 0.002 0.000 0.329 423 F C 0.023 175.891 175.800 0.114 0.000 1.064 423 F CA -0.809 57.188 58.000 -0.005 0.000 0.986 423 F CB 1.698 40.600 39.000 -0.163 0.000 1.218 423 F HN 0.418 nan 8.300 nan 0.000 0.484 424 C N 2.477 121.920 119.300 0.238 0.000 2.446 424 C HA 0.874 5.335 4.460 0.003 0.000 0.329 424 C C -0.769 174.417 174.990 0.327 0.000 1.166 424 C CA -0.473 58.685 59.018 0.234 0.000 1.341 424 C CB -0.426 27.293 27.740 -0.035 0.000 1.970 424 C HN 0.938 nan 8.230 nan 0.000 0.452 425 A N 4.462 127.613 122.820 0.551 0.000 2.288 425 A HA 0.826 5.148 4.320 0.003 0.000 0.320 425 A C 0.021 178.078 177.584 0.789 0.000 1.217 425 A CA -0.061 52.407 52.037 0.718 0.000 0.840 425 A CB 0.860 20.367 19.000 0.845 0.000 1.179 425 A HN 1.826 nan 8.150 nan 0.000 0.504 426 A N 2.734 126.008 122.820 0.756 0.000 2.252 426 A HA 0.643 4.965 4.320 0.003 0.000 0.309 426 A C -0.766 177.300 177.584 0.805 0.000 1.285 426 A CA -0.192 52.373 52.037 0.880 0.000 0.900 426 A CB -0.155 19.346 19.000 0.834 0.000 1.157 426 A HN 0.732 nan 8.150 nan 0.000 0.536 427 L N 1.932 123.612 121.223 0.761 0.000 2.362 427 L HA 0.599 4.940 4.340 0.003 0.000 0.275 427 L C 0.341 177.267 176.870 0.093 0.000 0.998 427 L CA 0.109 55.205 54.840 0.426 0.000 0.820 427 L CB 2.234 44.573 42.059 0.467 0.000 1.270 427 L HN 0.603 nan 8.230 nan 0.000 0.415 428 S N 4.037 119.470 115.700 -0.444 0.000 2.478 428 S HA 0.891 5.363 4.470 0.003 0.000 0.312 428 S C -1.012 173.321 174.600 -0.445 0.000 1.094 428 S CA -0.416 57.283 58.200 -0.835 0.000 1.081 428 S CB 0.482 62.521 63.200 -1.936 0.000 1.007 428 S HN 0.501 nan 8.310 nan 0.000 0.475 429 L N 4.191 125.229 121.223 -0.308 0.000 2.424 429 L HA 0.592 4.933 4.340 0.003 0.000 0.258 429 L C 0.027 176.796 176.870 -0.167 0.000 0.995 429 L CA -1.195 53.527 54.840 -0.197 0.000 0.821 429 L CB 2.310 44.289 42.059 -0.133 0.000 1.383 429 L HN 0.758 nan 8.230 nan 0.000 0.410 430 R N -0.154 120.266 120.500 -0.134 0.000 2.698 430 R HA 0.030 4.372 4.340 0.003 0.000 0.266 430 R C -0.214 176.038 176.300 -0.079 0.000 1.026 430 R CA -0.376 55.664 56.100 -0.100 0.000 1.102 430 R CB 0.514 30.766 30.300 -0.080 0.000 0.978 430 R HN 0.512 nan 8.270 nan 0.000 0.436 431 D N 1.949 122.312 120.400 -0.061 0.000 2.116 431 D HA -0.203 4.439 4.640 0.003 0.000 0.193 431 D C 1.417 177.690 176.300 -0.045 0.000 0.998 431 D CA 1.748 55.721 54.000 -0.045 0.000 0.836 431 D CB -0.122 40.657 40.800 -0.034 0.000 0.951 431 D HN 0.694 nan 8.370 nan 0.000 0.449 432 E N 0.483 120.655 120.200 -0.047 0.000 2.065 432 E HA -0.138 4.214 4.350 0.003 0.000 0.201 432 E C 0.427 176.993 176.600 -0.058 0.000 1.016 432 E CA 0.921 57.293 56.400 -0.046 0.000 0.818 432 E CB 0.067 29.740 29.700 -0.044 0.000 0.749 432 E HN 0.319 nan 8.360 nan 0.000 0.453 436 R N 0.780 121.248 120.500 -0.055 0.000 2.096 436 R HA 0.000 4.342 4.340 0.003 0.000 0.235 436 R C 2.197 178.453 176.300 -0.073 0.000 1.127 436 R CA 0.855 56.923 56.100 -0.054 0.000 0.968 436 R CB -0.111 30.153 30.300 -0.061 0.000 0.861 436 R HN 0.077 nan 8.270 nan 0.000 0.440 437 L N 1.638 122.771 121.223 -0.151 0.000 2.017 437 L HA -0.177 4.165 4.340 0.003 0.000 0.208 437 L C 1.686 178.488 176.870 -0.113 0.000 1.073 437 L CA 1.871 56.522 54.840 -0.316 0.000 0.745 437 L CB -0.215 41.471 42.059 -0.621 0.000 0.894 437 L HN -0.043 nan 8.230 nan 0.000 0.432 438 K N -0.959 119.462 120.400 0.035 0.000 2.209 438 K HA -0.039 4.283 4.320 0.003 0.000 0.204 438 K C 1.750 178.458 176.600 0.180 0.000 1.048 438 K CA 1.078 57.495 56.287 0.215 0.000 0.940 438 K CB -0.212 32.323 32.500 0.058 0.000 0.729 438 K HN 0.456 nan 8.250 nan 0.000 0.451 439 A N 0.836 123.712 122.820 0.093 0.000 2.267 439 A HA -0.001 4.321 4.320 0.003 0.000 0.213 439 A C 0.071 177.715 177.584 0.101 0.000 1.192 439 A CA -0.154 51.930 52.037 0.079 0.000 0.851 439 A CB 0.024 19.043 19.000 0.031 0.000 0.881 439 A HN 0.220 nan 8.150 nan 0.000 0.494 440 D N -0.133 120.344 120.400 0.129 0.000 2.383 440 D HA 0.446 5.088 4.640 0.003 0.000 0.252 440 D C 1.436 177.857 176.300 0.201 0.000 1.166 440 D CA 0.667 54.752 54.000 0.142 0.000 0.879 440 D CB 1.062 41.935 40.800 0.122 0.000 1.164 440 D HN 0.172 nan 8.370 nan 0.000 0.462 441 K N 2.983 123.469 120.400 0.142 0.000 2.057 441 K HA -0.189 4.132 4.320 0.003 0.000 0.207 441 K C 1.756 178.458 176.600 0.170 0.000 1.049 441 K CA 1.837 58.202 56.287 0.129 0.000 0.931 441 K CB -0.808 31.743 32.500 0.085 0.000 0.714 441 K HN 0.753 nan 8.250 nan 0.000 0.440 442 E N -1.188 119.136 120.200 0.205 0.000 2.107 442 E HA -0.105 4.247 4.350 0.003 0.000 0.191 442 E C 1.987 178.874 176.600 0.479 0.000 0.982 442 E CA 0.698 57.271 56.400 0.288 0.000 0.809 442 E CB -0.164 29.673 29.700 0.229 0.000 0.756 442 E HN 0.715 nan 8.360 nan 0.000 0.459 443 W N 2.002 123.423 121.300 0.203 0.000 2.332 443 W HA -0.217 4.444 4.660 0.002 0.000 0.321 443 W C 2.243 178.965 176.519 0.338 0.000 1.219 443 W CA 2.278 59.778 57.345 0.259 0.000 1.277 443 W CB -0.348 29.147 29.460 0.059 0.000 1.161 443 W HN 0.118 nan 8.180 nan 0.000 0.476 444 T N -1.085 113.612 114.554 0.239 0.000 3.051 444 T HA -0.167 4.185 4.350 0.003 0.000 0.269 444 T C 1.703 176.390 174.700 -0.021 0.000 1.127 444 T CA 1.413 63.554 62.100 0.068 0.000 1.107 444 T CB -0.399 68.568 68.868 0.164 0.000 0.898 444 T HN 0.214 nan 8.240 nan 0.000 0.517 445 K N -0.082 120.318 120.400 0.001 0.000 2.113 445 K HA -0.151 4.171 4.320 0.003 0.000 0.208 445 K C 1.256 177.600 176.600 -0.427 0.000 1.047 445 K CA 1.686 57.846 56.287 -0.211 0.000 0.928 445 K CB -0.174 32.178 32.500 -0.246 0.000 0.716 445 K HN 0.603 nan 8.250 nan 0.000 0.446 446 Y N -1.481 118.732 120.300 -0.146 0.000 2.535 446 Y HA 0.370 4.921 4.550 0.003 0.000 0.264 446 Y C 0.320 175.910 175.900 -0.516 0.000 1.087 446 Y CA -0.239 57.707 58.100 -0.257 0.000 1.285 446 Y CB 0.776 39.018 38.460 -0.364 0.000 1.200 446 Y HN -0.036 nan 8.280 nan 0.000 0.514 447 A N 0.608 123.059 122.820 -0.614 0.000 2.271 447 A HA 0.517 4.839 4.320 0.003 0.000 0.317 447 A C -0.845 176.502 177.584 -0.394 0.000 1.245 447 A CA -0.465 50.911 52.037 -1.101 0.000 0.857 447 A CB 0.788 18.725 19.000 -1.771 0.000 1.175 447 A HN -0.002 nan 8.150 nan 0.000 0.512 448 Q N 2.098 121.762 119.800 -0.227 0.000 2.303 448 Q HA 0.371 4.712 4.340 0.003 0.000 0.257 448 Q C -0.896 175.232 176.000 0.213 0.000 0.941 448 Q CA -0.576 55.247 55.803 0.033 0.000 0.931 448 Q CB 0.946 29.674 28.738 -0.017 0.000 1.215 448 Q HN 0.808 nan 8.270 nan 0.000 0.437 449 Y N 3.519 123.949 120.300 0.217 0.000 2.610 449 Y HA 0.235 4.786 4.550 0.002 0.000 0.332 449 Y C 0.554 176.430 175.900 -0.040 0.000 1.201 449 Y CA 0.826 58.946 58.100 0.033 0.000 1.465 449 Y CB 0.741 39.269 38.460 0.114 0.000 1.283 449 Y HN 0.521 nan 8.280 nan 0.000 0.563 450 V N 4.110 123.512 119.914 -0.854 0.000 3.137 450 V HA 0.432 4.554 4.120 0.003 0.000 0.236 450 V C 0.896 176.513 176.094 -0.794 0.000 1.260 450 V CA 0.491 62.486 62.300 -0.509 0.000 1.244 450 V CB -0.236 31.533 31.823 -0.091 0.000 1.016 450 V HN 1.294 nan 8.190 nan 0.000 0.477 451 G N 0.000 108.112 108.800 -1.147 0.000 5.446 451 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 451 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 451 G CA 0.000 44.670 45.100 -0.717 0.000 0.502 451 G HN 0.000 nan 8.290 nan 0.000 0.925