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 3lzd_1_A DATA FIRST_RESID 2 DATA SEQUENCE LHEIPKSEIL KELKRIGAKR VLIQSPEGLR REAEELAGFL EENNIEVFLH DATA SEQUENCE GEINYGACDP ADREAKLVGC DALIHLGHSY MKLPLEVPTI FVPAFARVSV DATA SEQUENCE VEALKENIGE IKKLGRKIIV TTTAQHIHQL KEAKEFLESE GFEVSIGRGD DATA SEQUENCE SRISWPGQVL GCNYSVAKVR GEGILFIGSG IFHPLGLAVA TRKKVLAIDP DATA SEQUENCE YTKAFSWIDP ERFIRKRWAQ IAKAMDAKKF GVIVSIKKGQ LRLAEAKRIV DATA SEQUENCE KLLKKHGREA RLIVMNDVNY HKLEGFPFEA YVVVACPRVP LDDYGAWRKP DATA SEQUENCE VLTPKEVEIL LGLREEYEFD EILGGPRESD EPFGISIHST 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.702 176.870 -0.280 0.000 1.165 2 L CA 0.000 54.663 54.840 -0.294 0.000 0.813 2 L CB 0.000 41.703 42.059 -0.593 0.000 0.961 3 H N 0.765 119.852 119.070 0.030 0.000 2.505 3 H HA 0.705 5.260 4.556 -0.001 0.000 0.286 3 H C 0.293 175.645 175.328 0.040 0.000 1.072 3 H CA 0.904 56.983 56.048 0.052 0.000 1.141 3 H CB 0.223 30.000 29.762 0.024 0.000 1.550 3 H HN 0.546 nan 8.280 nan 0.000 0.547 4 E N 0.931 121.188 120.200 0.094 0.000 2.429 4 E HA 0.531 4.880 4.350 -0.001 0.000 0.276 4 E C -0.722 175.894 176.600 0.028 0.000 0.953 4 E CA -0.838 55.592 56.400 0.051 0.000 0.787 4 E CB 1.592 31.308 29.700 0.027 0.000 1.307 4 E HN 0.186 nan 8.360 nan 0.000 0.458 5 I N 2.748 123.319 120.570 0.002 0.000 2.421 5 I HA 0.214 4.384 4.170 -0.001 0.000 0.291 5 I C -1.691 174.405 176.117 -0.035 0.000 1.089 5 I CA -1.400 59.895 61.300 -0.008 0.000 1.354 5 I CB 1.236 39.223 38.000 -0.022 0.000 1.413 5 I HN 0.402 nan 8.210 nan 0.000 0.513 6 P HA 0.091 nan 4.420 nan 0.000 0.249 6 P C 0.750 178.019 177.300 -0.051 0.000 1.737 6 P CA -0.006 63.075 63.100 -0.031 0.000 1.128 6 P CB 0.333 32.037 31.700 0.007 0.000 1.942 7 K N 1.779 122.087 120.400 -0.154 0.000 2.059 7 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 7 K C 2.157 178.734 176.600 -0.037 0.000 1.050 7 K CA 2.501 58.641 56.287 -0.246 0.000 0.927 7 K CB -1.583 30.386 32.500 -0.885 0.000 0.714 7 K HN 0.337 nan 8.250 nan 0.000 0.447 8 S N 0.354 116.012 115.700 -0.070 0.000 2.383 8 S HA -0.102 4.367 4.470 -0.001 0.000 0.227 8 S C 2.062 176.712 174.600 0.083 0.000 1.026 8 S CA 1.227 59.480 58.200 0.088 0.000 0.981 8 S CB -0.121 63.106 63.200 0.044 0.000 0.818 8 S HN 0.707 nan 8.310 nan 0.000 0.472 9 E N 0.592 120.818 120.200 0.043 0.000 2.153 9 E HA -0.077 4.273 4.350 -0.001 0.000 0.194 9 E C 1.860 178.495 176.600 0.059 0.000 0.988 9 E CA 0.859 57.286 56.400 0.045 0.000 0.811 9 E CB -0.198 29.523 29.700 0.035 0.000 0.746 9 E HN 0.495 nan 8.360 nan 0.000 0.466 10 I N 0.585 121.199 120.570 0.073 0.000 2.286 10 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 10 I C 2.403 178.573 176.117 0.089 0.000 1.104 10 I CA 0.394 61.741 61.300 0.079 0.000 1.397 10 I CB -0.093 37.959 38.000 0.086 0.000 1.072 10 I HN 0.128 nan 8.210 nan 0.000 0.417 11 L N 1.744 123.055 121.223 0.145 0.000 2.012 11 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 11 L C 2.793 179.697 176.870 0.057 0.000 1.073 11 L CA 2.746 57.653 54.840 0.111 0.000 0.748 11 L CB -1.114 41.050 42.059 0.175 0.000 0.891 11 L HN 0.179 nan 8.230 nan 0.000 0.431 12 K N -0.639 119.799 120.400 0.064 0.000 2.020 12 K HA -0.212 4.108 4.320 -0.001 0.000 0.212 12 K C 1.962 178.574 176.600 0.021 0.000 1.050 12 K CA 1.932 58.241 56.287 0.037 0.000 0.929 12 K CB -1.230 31.293 32.500 0.037 0.000 0.714 12 K HN 0.572 nan 8.250 nan 0.000 0.443 13 E N 0.296 120.510 120.200 0.024 0.000 2.204 13 E HA -0.036 4.314 4.350 -0.001 0.000 0.195 13 E C 2.089 178.691 176.600 0.003 0.000 0.990 13 E CA 0.941 57.347 56.400 0.011 0.000 0.821 13 E CB -0.149 29.560 29.700 0.015 0.000 0.750 13 E HN 0.616 nan 8.360 nan 0.000 0.477 14 L N 0.498 121.724 121.223 0.005 0.000 2.095 14 L HA -0.083 4.256 4.340 -0.001 0.000 0.204 14 L C 2.312 179.172 176.870 -0.017 0.000 1.080 14 L CA 0.770 55.604 54.840 -0.010 0.000 0.759 14 L CB -0.218 41.834 42.059 -0.012 0.000 0.914 14 L HN -0.044 nan 8.230 nan 0.000 0.439 15 K N 0.221 120.613 120.400 -0.012 0.000 2.147 15 K HA -0.176 4.143 4.320 -0.001 0.000 0.205 15 K C 2.072 178.663 176.600 -0.015 0.000 1.049 15 K CA 1.043 57.319 56.287 -0.017 0.000 0.936 15 K CB -0.292 32.200 32.500 -0.013 0.000 0.722 15 K HN 0.233 nan 8.250 nan 0.000 0.446 16 R N 1.511 122.005 120.500 -0.010 0.000 2.120 16 R HA -0.052 4.288 4.340 -0.001 0.000 0.234 16 R C 2.030 178.322 176.300 -0.014 0.000 1.123 16 R CA 1.163 57.257 56.100 -0.010 0.000 0.975 16 R CB -0.073 30.223 30.300 -0.008 0.000 0.866 16 R HN 0.277 nan 8.270 nan 0.000 0.446 17 I N -3.461 117.098 120.570 -0.017 0.000 3.928 17 I HA 0.393 4.563 4.170 -0.001 0.000 0.335 17 I C 0.605 176.708 176.117 -0.022 0.000 1.325 17 I CA 0.343 61.632 61.300 -0.019 0.000 1.107 17 I CB 0.538 38.526 38.000 -0.020 0.000 1.014 17 I HN 0.203 nan 8.210 nan 0.000 0.400 18 G N 2.074 110.859 108.800 -0.024 0.000 2.221 18 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.265 18 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.265 18 G C 0.365 175.244 174.900 -0.035 0.000 1.041 18 G CA 0.150 45.234 45.100 -0.027 0.000 0.807 18 G HN 0.937 nan 8.290 nan 0.000 0.502 19 A N -1.092 121.704 122.820 -0.040 0.000 2.450 19 A HA 0.735 5.054 4.320 -0.001 0.000 0.255 19 A C 1.107 178.652 177.584 -0.065 0.000 1.096 19 A CA 0.918 52.924 52.037 -0.053 0.000 0.778 19 A CB 0.608 19.576 19.000 -0.054 0.000 1.031 19 A HN 0.314 nan 8.150 nan 0.000 0.494 20 K N 0.064 120.418 120.400 -0.078 0.000 2.399 20 K HA 0.177 4.496 4.320 -0.001 0.000 0.196 20 K C 0.672 177.193 176.600 -0.131 0.000 1.117 20 K CA 0.661 56.895 56.287 -0.088 0.000 0.965 20 K CB 0.514 32.971 32.500 -0.071 0.000 0.983 20 K HN 0.674 nan 8.250 nan 0.000 0.531 21 R N 0.694 121.094 120.500 -0.166 0.000 2.502 21 R HA 0.450 4.789 4.340 -0.001 0.000 0.298 21 R C -1.858 174.277 176.300 -0.275 0.000 1.018 21 R CA -0.422 55.507 56.100 -0.285 0.000 0.899 21 R CB 1.691 31.791 30.300 -0.333 0.000 1.181 21 R HN -0.073 nan 8.270 nan 0.000 0.444 22 V N 5.532 125.273 119.914 -0.288 0.000 2.823 22 V HA 0.573 4.693 4.120 -0.001 0.000 0.312 22 V C -1.406 174.584 176.094 -0.173 0.000 1.072 22 V CA -0.997 61.189 62.300 -0.190 0.000 0.937 22 V CB 2.103 33.859 31.823 -0.111 0.000 1.013 22 V HN 0.717 nan 8.190 nan 0.000 0.430 23 L N 6.512 127.683 121.223 -0.087 0.000 2.317 23 L HA 0.673 5.012 4.340 -0.001 0.000 0.281 23 L C -0.738 176.132 176.870 -0.000 0.000 1.024 23 L CA 0.126 54.967 54.840 0.002 0.000 0.810 23 L CB 1.434 43.501 42.059 0.014 0.000 1.240 23 L HN 0.591 nan 8.230 nan 0.000 0.427 24 I N 5.118 125.712 120.570 0.040 0.000 2.382 24 I HA 0.339 4.509 4.170 -0.001 0.000 0.286 24 I C -0.488 175.650 176.117 0.035 0.000 1.002 24 I CA -0.610 60.699 61.300 0.015 0.000 1.135 24 I CB 1.515 39.525 38.000 0.016 0.000 1.288 24 I HN 0.652 nan 8.210 nan 0.000 0.448 25 Q N 5.077 124.871 119.800 -0.010 0.000 2.226 25 Q HA 0.783 5.123 4.340 -0.001 0.000 0.256 25 Q C -0.713 175.212 176.000 -0.124 0.000 0.962 25 Q CA -0.875 54.932 55.803 0.007 0.000 0.887 25 Q CB 2.172 30.945 28.738 0.058 0.000 1.282 25 Q HN 0.663 nan 8.270 nan 0.000 0.449 26 S N -0.330 115.301 115.700 -0.115 0.000 2.550 26 S HA 0.673 5.143 4.470 -0.001 0.000 0.270 26 S C -2.921 171.575 174.600 -0.175 0.000 1.145 26 S CA -1.301 56.795 58.200 -0.172 0.000 0.852 26 S CB 1.944 65.073 63.200 -0.120 0.000 1.119 26 S HN 0.559 nan 8.310 nan 0.000 0.465 27 P HA 0.420 nan 4.420 nan 0.000 0.279 27 P C 1.154 178.346 177.300 -0.179 0.000 1.276 27 P CA 0.076 63.053 63.100 -0.205 0.000 0.801 27 P CB 0.331 31.932 31.700 -0.165 0.000 1.127 28 E N 0.773 120.858 120.200 -0.191 0.000 2.097 28 E HA -0.177 4.173 4.350 -0.001 0.000 0.196 28 E C 2.155 178.710 176.600 -0.076 0.000 1.000 28 E CA 2.188 58.518 56.400 -0.117 0.000 0.804 28 E CB -1.903 27.750 29.700 -0.078 0.000 0.740 28 E HN 0.717 nan 8.360 nan 0.000 0.454 29 G N -0.843 107.918 108.800 -0.066 0.000 2.776 29 G HA2 0.258 4.217 3.960 -0.001 0.000 0.209 29 G HA3 0.258 4.217 3.960 -0.001 0.000 0.209 29 G C 1.109 175.976 174.900 -0.055 0.000 1.145 29 G CA 0.640 45.711 45.100 -0.048 0.000 0.791 29 G HN 0.439 nan 8.290 nan 0.000 0.530 30 L N -0.004 121.174 121.223 -0.076 0.000 3.289 30 L HA 0.325 4.664 4.340 -0.001 0.000 0.291 30 L C 1.762 178.594 176.870 -0.064 0.000 1.279 30 L CA -0.568 54.229 54.840 -0.071 0.000 1.025 30 L CB 0.507 42.509 42.059 -0.096 0.000 1.413 30 L HN -0.086 nan 8.230 nan 0.000 0.593 31 R N 0.644 121.109 120.500 -0.058 0.000 2.081 31 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 31 R C 2.087 178.369 176.300 -0.031 0.000 1.131 31 R CA 1.101 57.171 56.100 -0.049 0.000 0.960 31 R CB -0.328 29.944 30.300 -0.048 0.000 0.856 31 R HN 0.271 nan 8.270 nan 0.000 0.436 32 R N 1.471 121.956 120.500 -0.026 0.000 2.115 32 R HA -0.071 4.269 4.340 -0.001 0.000 0.226 32 R C 1.673 177.967 176.300 -0.011 0.000 1.100 32 R CA 1.327 57.418 56.100 -0.015 0.000 0.980 32 R CB -0.030 30.262 30.300 -0.013 0.000 0.875 32 R HN 0.081 nan 8.270 nan 0.000 0.445 33 E N 0.086 120.274 120.200 -0.019 0.000 2.150 33 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 33 E C 1.788 178.382 176.600 -0.010 0.000 0.985 33 E CA 1.391 57.781 56.400 -0.017 0.000 0.814 33 E CB -0.249 29.435 29.700 -0.027 0.000 0.752 33 E HN 0.464 nan 8.360 nan 0.000 0.466 34 A N 0.939 123.748 122.820 -0.018 0.000 1.877 34 A HA -0.243 4.077 4.320 -0.001 0.000 0.216 34 A C 2.181 179.774 177.584 0.015 0.000 1.186 34 A CA 1.870 53.901 52.037 -0.009 0.000 0.620 34 A CB -0.499 18.489 19.000 -0.020 0.000 0.822 34 A HN 0.190 nan 8.150 nan 0.000 0.443 35 E N 0.067 120.275 120.200 0.013 0.000 2.150 35 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 35 E C 2.013 178.636 176.600 0.039 0.000 0.985 35 E CA 1.904 58.320 56.400 0.026 0.000 0.814 35 E CB -0.373 29.337 29.700 0.017 0.000 0.752 35 E HN 0.620 nan 8.360 nan 0.000 0.466 36 E N 0.626 120.847 120.200 0.034 0.000 2.107 36 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 36 E C 1.956 178.609 176.600 0.089 0.000 0.982 36 E CA 1.229 57.658 56.400 0.049 0.000 0.809 36 E CB -1.030 28.684 29.700 0.024 0.000 0.756 36 E HN 0.277 nan 8.360 nan 0.000 0.459 37 L N 0.503 121.771 121.223 0.075 0.000 2.046 37 L HA 0.154 4.493 4.340 -0.001 0.000 0.208 37 L C 2.732 179.696 176.870 0.156 0.000 1.077 37 L CA 2.316 57.230 54.840 0.122 0.000 0.747 37 L CB -0.739 41.363 42.059 0.070 0.000 0.896 37 L HN 0.318 nan 8.230 nan 0.000 0.432 38 A N -0.394 122.481 122.820 0.093 0.000 1.877 38 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 38 A C 2.357 179.980 177.584 0.066 0.000 1.186 38 A CA 1.511 53.590 52.037 0.069 0.000 0.620 38 A CB -1.620 17.415 19.000 0.058 0.000 0.822 38 A HN 0.524 nan 8.150 nan 0.000 0.443 39 G N -1.206 107.642 108.800 0.081 0.000 2.440 39 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 39 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 39 G C 1.460 176.409 174.900 0.081 0.000 1.154 39 G CA 1.217 46.359 45.100 0.070 0.000 0.767 39 G HN 0.511 nan 8.290 nan 0.000 0.552 40 F N 1.259 121.210 119.950 0.001 0.000 2.113 40 F HA 0.070 4.596 4.527 -0.001 0.000 0.297 40 F C 2.395 178.193 175.800 -0.004 0.000 1.103 40 F CA 1.106 59.106 58.000 -0.001 0.000 1.248 40 F CB -0.257 38.742 39.000 -0.000 0.000 0.999 40 F HN 0.047 nan 8.300 nan 0.000 0.475 41 L N 0.050 121.173 121.223 -0.167 0.000 2.093 41 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 41 L C 2.380 179.117 176.870 -0.222 0.000 1.085 41 L CA 1.369 56.056 54.840 -0.256 0.000 0.755 41 L CB -0.788 41.238 42.059 -0.056 0.000 0.904 41 L HN 0.168 nan 8.230 nan 0.000 0.435 42 E N 0.307 120.430 120.200 -0.129 0.000 2.204 42 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 42 E C 1.625 178.154 176.600 -0.117 0.000 0.989 42 E CA 0.856 57.200 56.400 -0.094 0.000 0.824 42 E CB 0.000 29.678 29.700 -0.037 0.000 0.756 42 E HN 0.584 nan 8.360 nan 0.000 0.477 43 E N 0.455 120.557 120.200 -0.164 0.000 2.511 43 E HA -0.002 4.347 4.350 -0.001 0.000 0.196 43 E C 0.639 177.121 176.600 -0.198 0.000 1.066 43 E CA 0.077 56.386 56.400 -0.150 0.000 0.871 43 E CB 0.166 29.787 29.700 -0.131 0.000 0.863 43 E HN 0.115 nan 8.360 nan 0.000 0.520 44 N N 1.192 119.737 118.700 -0.257 0.000 2.416 44 N HA 0.073 4.812 4.740 -0.001 0.000 0.267 44 N C -0.664 174.753 175.510 -0.155 0.000 1.294 44 N CA -0.022 52.887 53.050 -0.234 0.000 0.891 44 N CB 0.676 38.947 38.487 -0.361 0.000 1.238 44 N HN 0.050 nan 8.380 nan 0.000 0.508 45 N N 0.811 119.440 118.700 -0.119 0.000 2.754 45 N HA -0.162 4.577 4.740 -0.001 0.000 0.248 45 N C -0.891 174.566 175.510 -0.087 0.000 1.093 45 N CA 0.804 53.802 53.050 -0.087 0.000 0.699 45 N CB -1.123 37.322 38.487 -0.070 0.000 1.016 45 N HN 0.442 nan 8.380 nan 0.000 0.552 46 I N 0.667 121.177 120.570 -0.100 0.000 2.478 46 I HA 0.150 4.319 4.170 -0.001 0.000 0.287 46 I C 0.504 176.560 176.117 -0.102 0.000 1.042 46 I CA -0.604 60.635 61.300 -0.101 0.000 1.067 46 I CB 2.270 40.207 38.000 -0.104 0.000 1.233 46 I HN -0.006 nan 8.210 nan 0.000 0.431 47 E N 5.636 125.764 120.200 -0.120 0.000 2.360 47 E HA 0.389 4.739 4.350 -0.001 0.000 0.269 47 E C -1.406 175.070 176.600 -0.207 0.000 1.022 47 E CA -0.306 56.017 56.400 -0.129 0.000 0.887 47 E CB 1.165 30.776 29.700 -0.149 0.000 0.990 47 E HN 0.349 nan 8.360 nan 0.000 0.426 48 V N 6.089 125.943 119.914 -0.100 0.000 2.588 48 V HA 0.418 4.537 4.120 -0.001 0.000 0.304 48 V C -0.625 175.579 176.094 0.183 0.000 1.042 48 V CA -0.632 61.630 62.300 -0.063 0.000 0.877 48 V CB 1.276 33.101 31.823 0.002 0.000 0.996 48 V HN 0.605 nan 8.190 nan 0.000 0.425 49 F N 3.917 123.869 119.950 0.004 0.000 2.508 49 F HA 0.615 5.141 4.527 -0.002 0.000 0.325 49 F C -0.098 175.716 175.800 0.023 0.000 1.090 49 F CA -1.103 56.905 58.000 0.013 0.000 0.945 49 F CB 2.005 41.014 39.000 0.016 0.000 1.156 49 F HN 0.160 nan 8.300 nan 0.000 0.463 50 L N 2.589 123.943 121.223 0.218 0.000 2.309 50 L HA 0.322 4.662 4.340 -0.001 0.000 0.282 50 L C 0.027 176.997 176.870 0.166 0.000 1.036 50 L CA -0.672 54.251 54.840 0.139 0.000 0.806 50 L CB 1.422 43.526 42.059 0.074 0.000 1.220 50 L HN 0.628 nan 8.230 nan 0.000 0.429 51 H N 1.985 121.078 119.070 0.039 0.000 2.742 51 H HA 0.071 4.626 4.556 -0.001 0.000 0.302 51 H C 0.858 176.188 175.328 0.003 0.000 1.069 51 H CA -0.094 55.971 56.048 0.028 0.000 1.446 51 H CB 1.713 31.489 29.762 0.023 0.000 1.462 51 H HN 0.849 nan 8.280 nan 0.000 0.499 52 G N 4.686 113.369 108.800 -0.195 0.000 2.484 52 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.218 52 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.218 52 G C 0.413 175.143 174.900 -0.284 0.000 1.130 52 G CA -0.092 44.889 45.100 -0.198 0.000 0.784 52 G HN 0.589 nan 8.290 nan 0.000 0.543 53 E N -0.078 119.786 120.200 -0.560 0.000 2.408 53 E HA 0.193 4.543 4.350 -0.001 0.000 0.259 53 E C -0.049 176.418 176.600 -0.221 0.000 1.110 53 E CA -0.175 56.008 56.400 -0.363 0.000 0.929 53 E CB 1.378 30.833 29.700 -0.408 0.000 0.971 53 E HN 0.133 nan 8.360 nan 0.000 0.438 54 I N 2.424 122.925 120.570 -0.116 0.000 2.342 54 I HA 0.062 4.231 4.170 -0.001 0.000 0.291 54 I C 0.867 176.848 176.117 -0.227 0.000 1.010 54 I CA -0.285 60.909 61.300 -0.175 0.000 1.308 54 I CB 0.597 38.503 38.000 -0.156 0.000 1.400 54 I HN 0.241 nan 8.210 nan 0.000 0.488 55 N N 5.330 123.877 118.700 -0.255 0.000 2.498 55 N HA 0.163 4.903 4.740 -0.001 0.000 0.287 55 N C -0.548 174.760 175.510 -0.336 0.000 1.097 55 N CA -0.143 52.828 53.050 -0.131 0.000 0.973 55 N CB 1.170 39.674 38.487 0.028 0.000 1.153 55 N HN 0.463 nan 8.380 nan 0.000 0.472 56 Y N 0.908 121.276 120.300 0.113 0.000 2.500 56 Y HA 0.386 4.936 4.550 -0.001 0.000 0.246 56 Y C 1.010 176.822 175.900 -0.147 0.000 1.146 56 Y CA -0.228 57.905 58.100 0.055 0.000 1.230 56 Y CB 1.032 39.505 38.460 0.022 0.000 1.214 56 Y HN 0.679 nan 8.280 nan 0.000 0.526 57 G N -1.090 107.599 108.800 -0.186 0.000 2.338 57 G HA2 0.391 4.351 3.960 -0.001 0.000 0.295 57 G HA3 0.391 4.351 3.960 -0.001 0.000 0.295 57 G C -0.267 174.556 174.900 -0.129 0.000 1.461 57 G CA -0.299 44.470 45.100 -0.553 0.000 0.817 57 G HN -0.027 nan 8.290 nan 0.000 0.556 58 A N -0.672 122.064 122.820 -0.140 0.000 2.239 58 A HA 0.163 4.483 4.320 -0.001 0.000 0.209 58 A C 2.298 179.797 177.584 -0.142 0.000 1.171 58 A CA 2.189 54.137 52.037 -0.148 0.000 0.768 58 A CB -1.109 17.776 19.000 -0.190 0.000 0.790 58 A HN 1.848 nan 8.150 nan 0.000 0.478 59 C N -2.024 117.214 119.300 -0.103 0.000 2.522 59 C HA 0.225 4.684 4.460 -0.001 0.000 0.271 59 C C 0.698 175.678 174.990 -0.016 0.000 1.425 59 C CA 0.413 59.383 59.018 -0.081 0.000 1.751 59 C CB -0.911 26.790 27.740 -0.064 0.000 1.775 59 C HN 0.503 nan 8.230 nan 0.000 0.557 60 D N 1.316 121.739 120.400 0.039 0.000 2.739 60 D HA 0.382 5.021 4.640 -0.001 0.000 0.335 60 D C -2.782 173.602 176.300 0.140 0.000 1.216 60 D CA -1.630 52.427 54.000 0.095 0.000 0.808 60 D CB 0.558 41.441 40.800 0.137 0.000 1.121 60 D HN 0.229 nan 8.370 nan 0.000 0.499 61 P HA 0.248 nan 4.420 nan 0.000 0.271 61 P C -0.214 177.118 177.300 0.054 0.000 1.216 61 P CA -0.283 62.866 63.100 0.082 0.000 0.776 61 P CB 1.260 32.987 31.700 0.045 0.000 0.881 62 A N 2.312 125.138 122.820 0.009 0.000 2.833 62 A HA 0.055 4.374 4.320 -0.001 0.000 0.293 62 A C 1.323 178.841 177.584 -0.109 0.000 1.338 62 A CA -0.217 51.740 52.037 -0.134 0.000 0.959 62 A CB -0.911 17.815 19.000 -0.457 0.000 1.094 62 A HN 0.588 nan 8.150 nan 0.000 0.569 63 D N 0.496 120.872 120.400 -0.040 0.000 2.144 63 D HA -0.226 4.413 4.640 -0.001 0.000 0.200 63 D C 1.658 177.946 176.300 -0.020 0.000 0.978 63 D CA 0.971 54.956 54.000 -0.025 0.000 0.833 63 D CB -0.250 40.554 40.800 0.006 0.000 0.961 63 D HN 0.520 nan 8.370 nan 0.000 0.470 64 R N 0.569 121.062 120.500 -0.012 0.000 2.073 64 R HA -0.086 4.254 4.340 -0.001 0.000 0.234 64 R C 2.400 178.697 176.300 -0.005 0.000 1.134 64 R CA 1.430 57.529 56.100 -0.001 0.000 0.952 64 R CB -0.177 30.129 30.300 0.010 0.000 0.850 64 R HN 0.165 nan 8.270 nan 0.000 0.433 65 E N 0.814 120.998 120.200 -0.027 0.000 2.085 65 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 65 E C 1.956 178.553 176.600 -0.006 0.000 0.994 65 E CA 1.542 57.929 56.400 -0.021 0.000 0.801 65 E CB -0.301 29.351 29.700 -0.080 0.000 0.743 65 E HN 0.372 nan 8.360 nan 0.000 0.453 66 A N 1.230 124.029 122.820 -0.036 0.000 1.892 66 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 66 A C 2.051 179.644 177.584 0.015 0.000 1.188 66 A CA 1.654 53.687 52.037 -0.006 0.000 0.631 66 A CB -0.411 18.567 19.000 -0.037 0.000 0.822 66 A HN -0.008 nan 8.150 nan 0.000 0.447 67 K N -0.254 120.150 120.400 0.006 0.000 2.032 67 K HA -0.082 4.238 4.320 -0.001 0.000 0.209 67 K C 1.882 178.499 176.600 0.028 0.000 1.048 67 K CA 1.437 57.732 56.287 0.012 0.000 0.927 67 K CB -0.686 31.820 32.500 0.010 0.000 0.712 67 K HN 0.579 nan 8.250 nan 0.000 0.441 68 L N 0.845 122.088 121.223 0.032 0.000 2.261 68 L HA -0.142 4.197 4.340 -0.001 0.000 0.216 68 L C 1.763 178.670 176.870 0.061 0.000 1.114 68 L CA 0.845 55.709 54.840 0.041 0.000 0.777 68 L CB -0.207 41.875 42.059 0.038 0.000 0.910 68 L HN -0.026 nan 8.230 nan 0.000 0.440 69 V N -4.264 115.706 119.914 0.093 0.000 3.214 69 V HA 0.516 4.635 4.120 -0.001 0.000 0.330 69 V C 1.075 177.275 176.094 0.177 0.000 1.403 69 V CA 0.080 62.473 62.300 0.155 0.000 1.143 69 V CB -0.240 31.723 31.823 0.233 0.000 1.098 69 V HN 0.379 nan 8.190 nan 0.000 0.463 70 G N 0.104 108.957 108.800 0.088 0.000 2.221 70 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.265 70 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.265 70 G C 0.111 175.003 174.900 -0.015 0.000 1.041 70 G CA 0.119 45.245 45.100 0.044 0.000 0.807 70 G HN 0.709 nan 8.290 nan 0.000 0.502 71 C N 0.614 119.894 119.300 -0.033 0.000 2.401 71 C HA 0.509 4.968 4.460 -0.001 0.000 0.365 71 C C 1.416 176.363 174.990 -0.073 0.000 1.250 71 C CA 0.158 59.109 59.018 -0.112 0.000 2.131 71 C CB 1.147 28.816 27.740 -0.119 0.000 2.445 71 C HN 0.640 nan 8.230 nan 0.000 0.550 72 D N 0.725 121.074 120.400 -0.085 0.000 2.339 72 D HA 0.361 5.001 4.640 -0.001 0.000 0.217 72 D C 0.239 176.508 176.300 -0.052 0.000 1.050 72 D CA 0.292 54.258 54.000 -0.057 0.000 0.856 72 D CB 0.142 40.909 40.800 -0.055 0.000 0.922 72 D HN 0.651 nan 8.370 nan 0.000 0.518 73 A N -0.272 122.508 122.820 -0.065 0.000 2.601 73 A HA 0.606 4.926 4.320 -0.001 0.000 0.291 73 A C -2.060 175.485 177.584 -0.066 0.000 1.075 73 A CA -0.881 51.123 52.037 -0.056 0.000 0.671 73 A CB 1.234 20.203 19.000 -0.052 0.000 1.277 73 A HN 0.152 nan 8.150 nan 0.000 0.417 74 L N 1.565 122.748 121.223 -0.066 0.000 2.386 74 L HA 0.686 5.025 4.340 -0.001 0.000 0.271 74 L C -1.484 175.327 176.870 -0.098 0.000 0.993 74 L CA -0.745 54.048 54.840 -0.079 0.000 0.819 74 L CB 1.495 43.504 42.059 -0.084 0.000 1.294 74 L HN 0.730 nan 8.230 nan 0.000 0.414 75 I N 3.379 123.901 120.570 -0.080 0.000 2.362 75 I HA 0.210 4.379 4.170 -0.001 0.000 0.289 75 I C -0.884 175.181 176.117 -0.085 0.000 0.994 75 I CA -0.590 60.662 61.300 -0.080 0.000 1.158 75 I CB 1.583 39.559 38.000 -0.040 0.000 1.315 75 I HN 0.566 nan 8.210 nan 0.000 0.451 76 H N 7.033 125.951 119.070 -0.253 0.000 2.661 76 H HA 0.502 5.058 4.556 -0.000 0.000 0.290 76 H C -1.002 174.275 175.328 -0.085 0.000 1.082 76 H CA -0.380 55.544 56.048 -0.206 0.000 1.234 76 H CB 0.647 30.141 29.762 -0.446 0.000 1.387 76 H HN 0.455 nan 8.280 nan 0.000 0.476 77 L N 4.232 125.284 121.223 -0.286 0.000 2.375 77 L HA 0.297 4.637 4.340 -0.001 0.000 0.271 77 L C 1.392 178.053 176.870 -0.347 0.000 1.107 77 L CA 0.298 55.013 54.840 -0.208 0.000 0.806 77 L CB 1.232 43.190 42.059 -0.169 0.000 1.146 77 L HN 1.059 nan 8.230 nan 0.000 0.447 78 G N 0.802 109.443 108.800 -0.267 0.000 2.234 78 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.260 78 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.260 78 G C 0.009 174.601 174.900 -0.514 0.000 0.987 78 G CA 0.132 44.960 45.100 -0.454 0.000 0.625 78 G HN 0.764 nan 8.290 nan 0.000 0.532 79 H N -0.288 118.914 119.070 0.220 0.000 2.928 79 H HA 0.670 5.226 4.556 -0.001 0.000 0.371 79 H C 0.172 175.694 175.328 0.324 0.000 1.186 79 H CA -0.318 55.893 56.048 0.271 0.000 1.134 79 H CB 1.745 31.727 29.762 0.368 0.000 1.824 79 H HN 0.407 nan 8.280 nan 0.000 0.554 80 S N 0.312 116.161 115.700 0.249 0.000 2.672 80 S HA 0.229 4.698 4.470 -0.001 0.000 0.276 80 S C -0.483 173.896 174.600 -0.368 0.000 1.207 80 S CA -0.904 57.289 58.200 -0.012 0.000 1.002 80 S CB 0.985 63.972 63.200 -0.355 0.000 0.998 80 S HN 0.606 nan 8.310 nan 0.000 0.542 81 Y N 2.337 122.064 120.300 -0.955 0.000 2.511 81 Y HA 0.393 4.942 4.550 -0.001 0.000 0.332 81 Y C 0.033 175.418 175.900 -0.858 0.000 1.177 81 Y CA -0.292 56.920 58.100 -1.479 0.000 1.422 81 Y CB 0.387 37.853 38.460 -1.657 0.000 1.271 81 Y HN 0.810 nan 8.280 nan 0.000 0.550 82 M N 4.797 123.525 119.600 -1.453 0.000 2.464 82 M HA 0.465 4.944 4.480 -0.001 0.000 0.308 82 M C -1.055 174.352 176.300 -1.488 0.000 1.127 82 M CA -1.158 53.498 55.300 -1.072 0.000 0.913 82 M CB 1.849 34.098 32.600 -0.586 0.000 1.689 82 M HN 0.572 nan 8.290 nan 0.000 0.445 83 K N 3.137 122.980 120.400 -0.929 0.000 2.453 83 K HA 0.395 4.714 4.320 -0.001 0.000 0.280 83 K C -1.713 174.663 176.600 -0.373 0.000 1.045 83 K CA 0.516 56.465 56.287 -0.563 0.000 1.059 83 K CB 0.088 32.473 32.500 -0.193 0.000 0.901 83 K HN 0.749 nan 8.250 nan 0.000 0.475 84 L N 5.565 126.647 121.223 -0.235 0.000 2.672 84 L HA 0.378 4.718 4.340 -0.001 0.000 0.256 84 L C -2.442 174.443 176.870 0.025 0.000 0.946 84 L CA -2.079 52.699 54.840 -0.104 0.000 0.889 84 L CB 2.247 44.224 42.059 -0.138 0.000 1.441 84 L HN 0.646 nan 8.230 nan 0.000 0.418 85 P HA 0.341 nan 4.420 nan 0.000 0.275 85 P C -1.411 175.931 177.300 0.071 0.000 1.227 85 P CA -0.167 62.966 63.100 0.056 0.000 0.781 85 P CB 1.114 32.833 31.700 0.032 0.000 0.906 86 L N 2.387 123.666 121.223 0.093 0.000 2.362 86 L HA 0.325 4.665 4.340 -0.001 0.000 0.275 86 L C 1.442 178.348 176.870 0.060 0.000 0.998 86 L CA -0.473 54.422 54.840 0.092 0.000 0.820 86 L CB 2.078 44.228 42.059 0.151 0.000 1.270 86 L HN 0.321 nan 8.230 nan 0.000 0.415 87 E N 1.196 121.420 120.200 0.040 0.000 2.358 87 E HA -0.014 4.336 4.350 -0.001 0.000 0.195 87 E C -0.058 176.553 176.600 0.019 0.000 1.010 87 E CA 0.523 56.938 56.400 0.025 0.000 0.856 87 E CB 0.607 30.317 29.700 0.017 0.000 0.795 87 E HN 0.458 nan 8.360 nan 0.000 0.504 88 V N -2.801 117.125 119.914 0.019 0.000 3.114 88 V HA 0.477 4.597 4.120 -0.001 0.000 0.308 88 V C -2.949 173.154 176.094 0.015 0.000 1.168 88 V CA -3.185 59.119 62.300 0.007 0.000 1.015 88 V CB 1.644 33.460 31.823 -0.011 0.000 1.050 88 V HN -0.240 nan 8.190 nan 0.000 0.433 89 P HA 0.288 nan 4.420 nan 0.000 0.262 89 P C -0.452 176.849 177.300 0.001 0.000 1.182 89 P CA 0.699 63.807 63.100 0.014 0.000 0.761 89 P CB 0.308 32.006 31.700 -0.004 0.000 0.795 90 T N 4.245 118.815 114.554 0.028 0.000 2.848 90 T HA 0.521 4.870 4.350 -0.001 0.000 0.285 90 T C 0.043 174.711 174.700 -0.053 0.000 0.995 90 T CA -0.383 61.678 62.100 -0.065 0.000 0.970 90 T CB 0.623 69.417 68.868 -0.122 0.000 0.976 90 T HN 0.163 nan 8.240 nan 0.000 0.441 91 I N 3.405 123.900 120.570 -0.124 0.000 2.321 91 I HA 0.402 4.571 4.170 -0.001 0.000 0.291 91 I C -0.802 175.242 176.117 -0.121 0.000 0.998 91 I CA -0.666 60.622 61.300 -0.020 0.000 1.227 91 I CB 0.791 38.795 38.000 0.006 0.000 1.368 91 I HN 0.508 nan 8.210 nan 0.000 0.466 92 F N 5.700 125.746 119.950 0.160 0.000 2.410 92 F HA 0.377 4.904 4.527 -0.000 0.000 0.349 92 F C 0.244 176.141 175.800 0.161 0.000 1.117 92 F CA -0.653 57.464 58.000 0.194 0.000 1.104 92 F CB 1.504 40.618 39.000 0.190 0.000 1.122 92 F HN 0.032 nan 8.300 nan 0.000 0.483 93 V N 5.141 125.211 119.914 0.260 0.000 2.225 93 V HA 0.268 4.387 4.120 -0.001 0.000 0.264 93 V C -2.324 173.839 176.094 0.115 0.000 1.067 93 V CA -2.005 60.396 62.300 0.167 0.000 0.903 93 V CB 0.288 32.157 31.823 0.077 0.000 1.136 93 V HN 0.517 nan 8.190 nan 0.000 0.456 94 P HA 0.158 nan 4.420 nan 0.000 0.266 94 P C -0.179 176.902 177.300 -0.364 0.000 1.193 94 P CA 0.390 63.447 63.100 -0.072 0.000 0.770 94 P CB 0.663 32.374 31.700 0.018 0.000 0.836 95 A N 3.298 125.858 122.820 -0.434 0.000 2.274 95 A HA 0.621 4.940 4.320 -0.001 0.000 0.309 95 A C -0.928 176.311 177.584 -0.574 0.000 1.226 95 A CA -0.360 51.467 52.037 -0.350 0.000 0.853 95 A CB -0.201 18.690 19.000 -0.182 0.000 1.146 95 A HN 0.407 nan 8.150 nan 0.000 0.518 96 F N 1.873 121.818 119.950 -0.009 0.000 2.449 96 F HA 0.562 5.089 4.527 -0.001 0.000 0.342 96 F C 0.780 176.673 175.800 0.156 0.000 1.127 96 F CA -0.401 57.562 58.000 -0.063 0.000 0.975 96 F CB 1.992 40.710 39.000 -0.471 0.000 1.146 96 F HN 0.706 nan 8.300 nan 0.000 0.444 97 A N 3.739 126.756 122.820 0.328 0.000 2.388 97 A HA 0.338 4.657 4.320 -0.001 0.000 0.257 97 A C 1.456 179.222 177.584 0.303 0.000 1.095 97 A CA -0.418 51.790 52.037 0.285 0.000 0.791 97 A CB 0.543 19.697 19.000 0.255 0.000 1.029 97 A HN 1.012 nan 8.150 nan 0.000 0.489 98 R N 2.088 122.578 120.500 -0.018 0.000 2.115 98 R HA -0.022 4.317 4.340 -0.001 0.000 0.226 98 R C 0.780 177.031 176.300 -0.081 0.000 1.100 98 R CA 0.890 56.801 56.100 -0.316 0.000 0.980 98 R CB -0.194 29.873 30.300 -0.389 0.000 0.875 98 R HN 0.632 nan 8.270 nan 0.000 0.445 99 V N 2.100 121.983 119.914 -0.052 0.000 2.678 99 V HA -0.123 3.996 4.120 -0.001 0.000 0.304 99 V C -0.149 175.816 176.094 -0.216 0.000 1.086 99 V CA 0.626 62.805 62.300 -0.202 0.000 1.246 99 V CB 0.651 32.143 31.823 -0.551 0.000 0.861 99 V HN 0.359 nan 8.190 nan 0.000 0.491 100 S N 4.594 120.167 115.700 -0.212 0.000 2.528 100 S HA 0.228 4.698 4.470 -0.001 0.000 0.277 100 S C 0.832 175.259 174.600 -0.289 0.000 1.297 100 S CA -0.262 57.807 58.200 -0.218 0.000 1.052 100 S CB 1.439 64.535 63.200 -0.174 0.000 0.917 100 S HN 1.454 nan 8.310 nan 0.000 0.492 101 V N 4.491 124.217 119.914 -0.313 0.000 3.354 101 V HA 0.093 4.212 4.120 -0.001 0.000 0.258 101 V C 1.716 177.614 176.094 -0.327 0.000 1.159 101 V CA 0.986 63.079 62.300 -0.346 0.000 1.125 101 V CB -0.674 30.930 31.823 -0.366 0.000 0.774 101 V HN 0.665 nan 8.190 nan 0.000 0.464 102 V N 1.518 121.231 119.914 -0.335 0.000 2.252 102 V HA -0.244 3.876 4.120 -0.001 0.000 0.249 102 V C 3.345 179.137 176.094 -0.503 0.000 1.056 102 V CA 2.972 64.988 62.300 -0.474 0.000 1.022 102 V CB -1.608 29.945 31.823 -0.451 0.000 0.641 102 V HN 0.762 nan 8.190 nan 0.000 0.445 103 E N 0.161 120.155 120.200 -0.343 0.000 2.114 103 E HA -0.301 4.049 4.350 -0.001 0.000 0.199 103 E C 2.191 178.654 176.600 -0.228 0.000 1.008 103 E CA 2.162 58.405 56.400 -0.262 0.000 0.810 103 E CB -1.004 28.589 29.700 -0.179 0.000 0.739 103 E HN 0.762 nan 8.360 nan 0.000 0.456 104 A N -0.152 122.535 122.820 -0.222 0.000 2.015 104 A HA 0.170 4.489 4.320 -0.001 0.000 0.219 104 A C 2.455 179.946 177.584 -0.156 0.000 1.163 104 A CA 1.329 53.267 52.037 -0.164 0.000 0.646 104 A CB -0.214 18.683 19.000 -0.171 0.000 0.806 104 A HN 0.472 nan 8.150 nan 0.000 0.448 105 L N -0.899 120.187 121.223 -0.229 0.000 2.095 105 L HA -0.093 4.246 4.340 -0.001 0.000 0.204 105 L C 3.177 180.014 176.870 -0.054 0.000 1.080 105 L CA 1.290 56.040 54.840 -0.150 0.000 0.759 105 L CB -0.618 41.341 42.059 -0.167 0.000 0.914 105 L HN 0.461 nan 8.230 nan 0.000 0.439 106 K N 0.734 120.997 120.400 -0.229 0.000 2.032 106 K HA -0.262 4.057 4.320 -0.001 0.000 0.209 106 K C 1.910 178.531 176.600 0.035 0.000 1.048 106 K CA 1.989 58.269 56.287 -0.012 0.000 0.927 106 K CB -1.001 31.402 32.500 -0.161 0.000 0.712 106 K HN 0.392 nan 8.250 nan 0.000 0.441 107 E N 1.035 121.216 120.200 -0.031 0.000 2.160 107 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 107 E C 1.025 177.624 176.600 -0.001 0.000 0.991 107 E CA 1.510 57.905 56.400 -0.007 0.000 0.810 107 E CB 0.041 29.731 29.700 -0.016 0.000 0.742 107 E HN 0.624 nan 8.360 nan 0.000 0.466 108 N N 0.099 118.788 118.700 -0.019 0.000 2.275 108 N HA 0.035 4.774 4.740 -0.001 0.000 0.236 108 N C 0.804 176.289 175.510 -0.042 0.000 1.154 108 N CA -0.021 52.982 53.050 -0.078 0.000 0.866 108 N CB 0.415 38.833 38.487 -0.115 0.000 1.093 108 N HN 0.201 nan 8.380 nan 0.000 0.515 109 I N 1.377 121.978 120.570 0.053 0.000 2.335 109 I HA -0.138 4.032 4.170 -0.001 0.000 0.251 109 I C 2.080 178.261 176.117 0.108 0.000 1.129 109 I CA 1.254 62.634 61.300 0.133 0.000 1.402 109 I CB -0.335 37.780 38.000 0.192 0.000 1.069 109 I HN 0.139 nan 8.210 nan 0.000 0.424 110 G N -0.470 108.354 108.800 0.040 0.000 2.422 110 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.218 110 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.218 110 G C 1.522 176.448 174.900 0.044 0.000 1.140 110 G CA 0.510 45.630 45.100 0.034 0.000 0.775 110 G HN 0.381 nan 8.290 nan 0.000 0.545 111 E N 0.426 120.607 120.200 -0.031 0.000 2.122 111 E HA 0.046 4.395 4.350 -0.001 0.000 0.190 111 E C 2.609 179.324 176.600 0.191 0.000 0.977 111 E CA 0.155 56.591 56.400 0.061 0.000 0.820 111 E CB -0.139 29.358 29.700 -0.338 0.000 0.770 111 E HN 0.508 nan 8.360 nan 0.000 0.462 112 I N 1.708 122.315 120.570 0.063 0.000 2.286 112 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 112 I C 2.820 179.106 176.117 0.281 0.000 1.115 112 I CA 1.777 63.107 61.300 0.051 0.000 1.392 112 I CB -0.611 37.320 38.000 -0.116 0.000 1.065 112 I HN 0.063 nan 8.210 nan 0.000 0.418 113 K N 1.521 122.155 120.400 0.390 0.000 2.113 113 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 113 K C 1.935 178.699 176.600 0.273 0.000 1.047 113 K CA 1.744 58.259 56.287 0.380 0.000 0.928 113 K CB -0.958 31.647 32.500 0.175 0.000 0.716 113 K HN 0.442 nan 8.250 nan 0.000 0.446 114 K N 0.048 120.607 120.400 0.264 0.000 2.515 114 K HA 0.145 4.465 4.320 -0.001 0.000 0.196 114 K C 1.891 178.642 176.600 0.252 0.000 1.038 114 K CA 0.785 57.191 56.287 0.197 0.000 0.967 114 K CB -0.136 32.431 32.500 0.112 0.000 0.780 114 K HN 0.333 nan 8.250 nan 0.000 0.483 115 L N -0.080 121.349 121.223 0.342 0.000 2.313 115 L HA 0.013 4.352 4.340 -0.001 0.000 0.214 115 L C 1.049 178.044 176.870 0.208 0.000 1.119 115 L CA 0.365 55.376 54.840 0.285 0.000 0.809 115 L CB -0.259 41.928 42.059 0.213 0.000 0.933 115 L HN 0.359 nan 8.230 nan 0.000 0.449 116 G N -0.575 108.365 108.800 0.233 0.000 2.408 116 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.682 116 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.682 116 G C 0.089 175.124 174.900 0.226 0.000 1.303 116 G CA -0.050 45.153 45.100 0.171 0.000 0.966 116 G HN 0.024 nan 8.290 nan 0.000 0.560 117 R N 0.139 120.708 120.500 0.116 0.000 2.062 117 R HA 0.251 4.590 4.340 -0.001 0.000 0.229 117 R C 1.596 178.010 176.300 0.190 0.000 1.128 117 R CA 2.129 58.277 56.100 0.079 0.000 0.960 117 R CB -0.478 29.823 30.300 0.000 0.000 0.855 117 R HN 1.009 nan 8.270 nan 0.000 0.432 118 K N 2.611 123.094 120.400 0.137 0.000 2.263 118 K HA 0.328 4.647 4.320 -0.001 0.000 0.282 118 K C -0.066 176.609 176.600 0.124 0.000 1.089 118 K CA -0.310 56.050 56.287 0.122 0.000 0.907 118 K CB -0.364 32.182 32.500 0.076 0.000 1.148 118 K HN 0.472 nan 8.250 nan 0.000 0.470 119 I N -1.283 119.357 120.570 0.118 0.000 2.693 119 I HA 0.674 4.843 4.170 -0.001 0.000 0.303 119 I C -0.293 175.842 176.117 0.029 0.000 1.025 119 I CA -1.415 59.919 61.300 0.058 0.000 1.086 119 I CB 1.933 39.919 38.000 -0.024 0.000 1.268 119 I HN 0.445 nan 8.210 nan 0.000 0.440 120 I N 4.727 125.313 120.570 0.027 0.000 2.336 120 I HA 0.404 4.574 4.170 -0.001 0.000 0.292 120 I C -0.540 175.587 176.117 0.016 0.000 0.991 120 I CA -0.894 60.425 61.300 0.032 0.000 1.227 120 I CB 1.840 39.869 38.000 0.049 0.000 1.366 120 I HN 0.333 nan 8.210 nan 0.000 0.466 121 V N 5.060 124.982 119.914 0.014 0.000 2.459 121 V HA 0.581 4.700 4.120 -0.001 0.000 0.295 121 V C 0.131 176.245 176.094 0.033 0.000 1.029 121 V CA -0.360 61.938 62.300 -0.004 0.000 0.874 121 V CB 1.816 33.617 31.823 -0.038 0.000 0.985 121 V HN 0.899 nan 8.190 nan 0.000 0.438 122 T N 0.530 115.110 114.554 0.044 0.000 2.896 122 T HA 0.840 5.190 4.350 -0.001 0.000 0.297 122 T C -0.564 174.136 174.700 -0.001 0.000 1.108 122 T CA -0.657 61.503 62.100 0.099 0.000 1.004 122 T CB 2.290 71.298 68.868 0.234 0.000 1.159 122 T HN 0.736 nan 8.240 nan 0.000 0.499 123 T N 0.199 114.770 114.554 0.028 0.000 2.693 123 T HA 0.688 5.037 4.350 -0.001 0.000 0.304 123 T C -0.721 174.019 174.700 0.068 0.000 1.471 123 T CA -0.100 61.923 62.100 -0.128 0.000 0.993 123 T CB 1.284 70.076 68.868 -0.127 0.000 1.554 123 T HN 1.260 nan 8.240 nan 0.000 0.496 124 T N 0.083 114.668 114.554 0.051 0.000 2.912 124 T HA 0.698 5.048 4.350 -0.001 0.000 0.280 124 T C 1.798 176.556 174.700 0.098 0.000 0.989 124 T CA -0.017 62.120 62.100 0.062 0.000 0.995 124 T CB 0.813 69.693 68.868 0.020 0.000 1.077 124 T HN 0.862 nan 8.240 nan 0.000 0.531 125 A N 0.871 123.780 122.820 0.149 0.000 1.903 125 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 125 A C 2.409 180.026 177.584 0.054 0.000 1.191 125 A CA 2.360 54.530 52.037 0.222 0.000 0.638 125 A CB -1.394 17.793 19.000 0.310 0.000 0.823 125 A HN 1.018 nan 8.150 nan 0.000 0.451 126 Q N -2.019 117.748 119.800 -0.055 0.000 2.364 126 Q HA -0.183 4.157 4.340 -0.001 0.000 0.209 126 Q C 0.839 176.793 176.000 -0.076 0.000 0.977 126 Q CA 1.628 57.342 55.803 -0.149 0.000 0.885 126 Q CB -0.344 28.228 28.738 -0.277 0.000 0.941 126 Q HN 0.803 nan 8.270 nan 0.000 0.464 127 H N -0.865 118.309 119.070 0.174 0.000 2.784 127 H HA 0.177 4.732 4.556 -0.001 0.000 0.273 127 H C 1.206 176.494 175.328 -0.067 0.000 1.112 127 H CA -0.365 55.702 56.048 0.032 0.000 1.162 127 H CB 0.560 30.261 29.762 -0.101 0.000 1.586 127 H HN 0.194 nan 8.280 nan 0.000 0.548 128 I N 2.448 123.111 120.570 0.156 0.000 2.264 128 I HA -0.277 3.893 4.170 -0.001 0.000 0.248 128 I C 2.668 178.730 176.117 -0.090 0.000 1.111 128 I CA 1.434 62.754 61.300 0.034 0.000 1.382 128 I CB -0.184 37.761 38.000 -0.092 0.000 1.060 128 I HN 0.337 nan 8.210 nan 0.000 0.418 129 H N -0.475 118.465 119.070 -0.217 0.000 2.521 129 H HA -0.024 4.531 4.556 -0.001 0.000 0.286 129 H C 1.339 176.471 175.328 -0.327 0.000 1.034 129 H CA 0.799 56.547 56.048 -0.500 0.000 1.278 129 H CB -0.667 28.773 29.762 -0.537 0.000 1.386 129 H HN 0.450 nan 8.280 nan 0.000 0.567 130 Q N 0.120 119.526 119.800 -0.656 0.000 2.425 130 Q HA 0.066 4.405 4.340 -0.001 0.000 0.204 130 Q C 2.030 177.864 176.000 -0.276 0.000 0.933 130 Q CA -0.127 55.392 55.803 -0.474 0.000 0.939 130 Q CB 0.181 28.626 28.738 -0.487 0.000 1.044 130 Q HN 0.315 nan 8.270 nan 0.000 0.513 131 L N 1.638 122.730 121.223 -0.219 0.000 2.083 131 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 131 L C 2.610 179.413 176.870 -0.111 0.000 1.083 131 L CA 2.354 57.115 54.840 -0.132 0.000 0.752 131 L CB -0.698 41.322 42.059 -0.066 0.000 0.899 131 L HN 0.130 nan 8.230 nan 0.000 0.433 132 K N -0.692 119.621 120.400 -0.144 0.000 2.057 132 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 132 K C 2.131 178.683 176.600 -0.080 0.000 1.049 132 K CA 1.854 58.077 56.287 -0.107 0.000 0.931 132 K CB -0.943 31.471 32.500 -0.144 0.000 0.714 132 K HN 0.516 nan 8.250 nan 0.000 0.440 133 E N -0.482 119.653 120.200 -0.107 0.000 2.072 133 E HA 0.018 4.367 4.350 -0.001 0.000 0.191 133 E C 2.347 178.932 176.600 -0.026 0.000 0.985 133 E CA 1.103 57.458 56.400 -0.074 0.000 0.801 133 E CB -0.181 29.448 29.700 -0.119 0.000 0.750 133 E HN 0.552 nan 8.360 nan 0.000 0.452 134 A N 1.120 123.901 122.820 -0.064 0.000 1.908 134 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 134 A C 2.064 179.673 177.584 0.042 0.000 1.181 134 A CA 1.938 53.962 52.037 -0.021 0.000 0.627 134 A CB -0.513 18.432 19.000 -0.091 0.000 0.818 134 A HN 0.181 nan 8.150 nan 0.000 0.445 135 K N -0.212 120.189 120.400 0.001 0.000 2.002 135 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 135 K C 1.938 178.557 176.600 0.031 0.000 1.048 135 K CA 1.739 58.032 56.287 0.009 0.000 0.930 135 K CB -0.242 32.257 32.500 -0.002 0.000 0.714 135 K HN 0.587 nan 8.250 nan 0.000 0.438 136 E N -0.368 119.853 120.200 0.035 0.000 2.085 136 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 136 E C 1.829 178.470 176.600 0.068 0.000 0.994 136 E CA 1.443 57.867 56.400 0.040 0.000 0.801 136 E CB -0.205 29.514 29.700 0.033 0.000 0.743 136 E HN 0.330 nan 8.360 nan 0.000 0.453 137 F N 1.211 121.145 119.950 -0.027 0.000 2.084 137 F HA -0.147 4.380 4.527 -0.001 0.000 0.296 137 F C 1.884 177.703 175.800 0.031 0.000 1.111 137 F CA 1.302 59.294 58.000 -0.013 0.000 1.224 137 F CB -0.278 38.697 39.000 -0.042 0.000 0.991 137 F HN -0.103 nan 8.300 nan 0.000 0.471 138 L N 0.130 121.297 121.223 -0.094 0.000 2.127 138 L HA -0.209 4.131 4.340 -0.001 0.000 0.211 138 L C 2.360 179.255 176.870 0.041 0.000 1.089 138 L CA 1.679 56.455 54.840 -0.107 0.000 0.757 138 L CB -0.782 41.206 42.059 -0.119 0.000 0.899 138 L HN 0.225 nan 8.230 nan 0.000 0.434 139 E N -0.304 119.897 120.200 0.001 0.000 2.107 139 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 139 E C 2.279 178.851 176.600 -0.047 0.000 0.982 139 E CA 1.319 57.727 56.400 0.013 0.000 0.809 139 E CB -0.019 29.687 29.700 0.011 0.000 0.756 139 E HN 0.486 nan 8.360 nan 0.000 0.459 140 S N 0.656 116.296 115.700 -0.099 0.000 2.507 140 S HA -0.076 4.394 4.470 -0.001 0.000 0.235 140 S C 1.428 175.919 174.600 -0.181 0.000 0.988 140 S CA 0.687 58.817 58.200 -0.118 0.000 0.944 140 S CB 0.067 63.211 63.200 -0.094 0.000 0.762 140 S HN 0.101 nan 8.310 nan 0.000 0.526 141 E N 0.402 120.460 120.200 -0.236 0.000 2.481 141 E HA 0.256 4.606 4.350 -0.001 0.000 0.198 141 E C 1.281 177.744 176.600 -0.227 0.000 1.027 141 E CA 0.523 56.781 56.400 -0.236 0.000 0.900 141 E CB 0.429 29.963 29.700 -0.276 0.000 0.993 141 E HN 0.692 nan 8.360 nan 0.000 0.482 142 G N 0.986 109.683 108.800 -0.170 0.000 2.179 142 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.220 142 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.220 142 G C 0.086 174.843 174.900 -0.238 0.000 0.990 142 G CA -0.315 44.653 45.100 -0.220 0.000 0.646 142 G HN 0.167 nan 8.290 nan 0.000 0.517 143 F N 1.230 121.127 119.950 -0.090 0.000 2.380 143 F HA 0.591 5.117 4.527 -0.001 0.000 0.325 143 F C 0.885 176.660 175.800 -0.041 0.000 1.136 143 F CA 0.442 58.408 58.000 -0.057 0.000 1.171 143 F CB 0.885 39.852 39.000 -0.055 0.000 1.230 143 F HN 0.199 nan 8.300 nan 0.000 0.554 144 E N 1.358 121.675 120.200 0.195 0.000 2.063 144 E HA 0.554 4.904 4.350 -0.001 0.000 0.265 144 E C -1.168 175.493 176.600 0.103 0.000 0.919 144 E CA -0.645 55.819 56.400 0.107 0.000 0.756 144 E CB 0.838 30.579 29.700 0.069 0.000 1.120 144 E HN 0.456 nan 8.360 nan 0.000 0.414 145 V N 2.330 122.289 119.914 0.075 0.000 2.432 145 V HA 0.450 4.569 4.120 -0.001 0.000 0.271 145 V C 0.594 176.712 176.094 0.040 0.000 1.046 145 V CA -0.386 61.941 62.300 0.046 0.000 0.945 145 V CB 1.350 33.187 31.823 0.024 0.000 0.992 145 V HN 0.682 nan 8.190 nan 0.000 0.471 146 S N 6.438 122.161 115.700 0.039 0.000 2.437 146 S HA 0.710 5.179 4.470 -0.001 0.000 0.305 146 S C -0.704 173.923 174.600 0.044 0.000 1.109 146 S CA -0.557 57.669 58.200 0.043 0.000 1.099 146 S CB 0.363 63.591 63.200 0.047 0.000 1.004 146 S HN 0.556 nan 8.310 nan 0.000 0.475 147 I N 4.229 124.830 120.570 0.050 0.000 2.439 147 I HA 0.392 4.562 4.170 -0.001 0.000 0.285 147 I C 0.822 176.981 176.117 0.070 0.000 1.021 147 I CA -0.854 60.483 61.300 0.061 0.000 1.091 147 I CB 1.785 39.822 38.000 0.063 0.000 1.242 147 I HN 0.735 nan 8.210 nan 0.000 0.439 148 G N 4.624 113.469 108.800 0.076 0.000 2.467 148 G HA2 0.264 4.223 3.960 -0.001 0.000 0.257 148 G HA3 0.264 4.223 3.960 -0.001 0.000 0.257 148 G C 0.646 175.597 174.900 0.085 0.000 1.227 148 G CA -0.385 44.760 45.100 0.075 0.000 0.835 148 G HN 0.681 nan 8.290 nan 0.000 0.556 149 R N 1.108 121.653 120.500 0.074 0.000 2.115 149 R HA 0.156 4.495 4.340 -0.001 0.000 0.226 149 R C 1.557 177.898 176.300 0.068 0.000 1.100 149 R CA 0.907 57.053 56.100 0.077 0.000 0.980 149 R CB -0.293 30.043 30.300 0.060 0.000 0.875 149 R HN 0.971 nan 8.270 nan 0.000 0.445 150 G N 1.756 110.589 108.800 0.055 0.000 2.795 150 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.664 150 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.664 150 G C -0.877 174.031 174.900 0.015 0.000 1.381 150 G CA -0.213 44.911 45.100 0.039 0.000 0.853 150 G HN 0.393 nan 8.290 nan 0.000 0.545 151 D N -1.752 118.646 120.400 -0.004 0.000 2.530 151 D HA 0.566 5.205 4.640 -0.001 0.000 0.282 151 D C 1.947 178.216 176.300 -0.052 0.000 1.204 151 D CA 0.609 54.597 54.000 -0.020 0.000 1.093 151 D CB -0.089 40.700 40.800 -0.017 0.000 1.154 151 D HN 1.069 nan 8.370 nan 0.000 0.593 152 S N -1.836 113.827 115.700 -0.063 0.000 2.507 152 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 152 S C 1.709 176.209 174.600 -0.167 0.000 0.988 152 S CA 0.457 58.597 58.200 -0.099 0.000 0.944 152 S CB -0.427 62.725 63.200 -0.080 0.000 0.762 152 S HN 0.484 nan 8.310 nan 0.000 0.526 153 R N 0.066 120.479 120.500 -0.145 0.000 2.240 153 R HA 0.217 4.557 4.340 -0.001 0.000 0.203 153 R C -0.064 176.119 176.300 -0.195 0.000 1.011 153 R CA 0.327 56.319 56.100 -0.180 0.000 1.007 153 R CB 0.075 30.301 30.300 -0.123 0.000 0.911 153 R HN 0.321 nan 8.270 nan 0.000 0.468 154 I N 0.141 120.619 120.570 -0.154 0.000 2.488 154 I HA 0.088 4.257 4.170 -0.001 0.000 0.299 154 I C 0.976 176.957 176.117 -0.227 0.000 0.984 154 I CA 0.255 61.472 61.300 -0.138 0.000 1.250 154 I CB 1.934 39.907 38.000 -0.046 0.000 1.389 154 I HN -0.000 nan 8.210 nan 0.000 0.488 155 S N 3.916 119.414 115.700 -0.336 0.000 2.475 155 S HA 0.186 4.656 4.470 -0.001 0.000 0.224 155 S C -0.156 174.038 174.600 -0.676 0.000 1.042 155 S CA 0.137 57.919 58.200 -0.697 0.000 0.935 155 S CB 0.415 62.804 63.200 -1.351 0.000 0.801 155 S HN 0.532 nan 8.310 nan 0.000 0.509 156 W N 1.023 122.326 121.300 0.004 0.000 3.107 156 W HA 0.393 5.052 4.660 -0.001 0.000 0.331 156 W C -3.298 173.267 176.519 0.077 0.000 1.204 156 W CA -2.735 54.631 57.345 0.035 0.000 1.184 156 W CB 0.082 29.600 29.460 0.097 0.000 1.421 156 W HN -0.187 nan 8.180 nan 0.000 0.544 157 P HA 0.134 nan 4.420 nan 0.000 0.265 157 P C 0.826 178.261 177.300 0.224 0.000 1.193 157 P CA 1.869 65.099 63.100 0.217 0.000 0.765 157 P CB 0.469 32.279 31.700 0.183 0.000 0.823 158 G N 1.189 110.090 108.800 0.169 0.000 2.225 158 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.254 158 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.254 158 G C 0.214 175.216 174.900 0.171 0.000 0.988 158 G CA -0.120 45.070 45.100 0.150 0.000 0.625 158 G HN 0.683 nan 8.290 nan 0.000 0.527 159 Q N 0.803 120.734 119.800 0.219 0.000 2.286 159 Q HA 0.540 4.879 4.340 -0.001 0.000 0.257 159 Q C 0.404 176.491 176.000 0.145 0.000 0.941 159 Q CA -0.081 55.856 55.803 0.224 0.000 0.912 159 Q CB 1.440 30.392 28.738 0.357 0.000 1.192 159 Q HN 0.928 nan 8.270 nan 0.000 0.410 160 V N 2.023 122.012 119.914 0.125 0.000 2.881 160 V HA 0.706 4.825 4.120 -0.001 0.000 0.316 160 V C -0.663 175.414 176.094 -0.028 0.000 1.070 160 V CA -0.920 61.404 62.300 0.041 0.000 0.976 160 V CB 1.664 33.588 31.823 0.167 0.000 1.038 160 V HN 0.797 nan 8.190 nan 0.000 0.446 161 L N 1.793 122.939 121.223 -0.127 0.000 2.301 161 L HA 0.622 4.961 4.340 -0.001 0.000 0.264 161 L C 1.698 178.582 176.870 0.022 0.000 1.016 161 L CA -0.332 54.516 54.840 0.013 0.000 0.821 161 L CB 2.106 44.146 42.059 -0.031 0.000 1.346 161 L HN 0.844 nan 8.230 nan 0.000 0.429 162 G N -0.187 108.803 108.800 0.317 0.000 2.462 162 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.220 162 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.220 162 G C 1.066 176.176 174.900 0.349 0.000 1.121 162 G CA 1.187 46.513 45.100 0.376 0.000 0.758 162 G HN 0.803 nan 8.290 nan 0.000 0.559 163 C N -1.511 117.867 119.300 0.130 0.000 2.974 163 C HA 0.495 4.954 4.460 -0.001 0.000 0.282 163 C C 0.248 175.242 174.990 0.008 0.000 1.292 163 C CA -1.277 57.849 59.018 0.179 0.000 1.710 163 C CB -0.944 26.867 27.740 0.119 0.000 2.036 163 C HN 0.234 nan 8.230 nan 0.000 0.629 164 N N 0.193 118.704 118.700 -0.316 0.000 2.519 164 N HA 0.264 5.003 4.740 -0.001 0.000 0.291 164 N C -1.602 173.594 175.510 -0.524 0.000 1.107 164 N CA -0.138 52.751 53.050 -0.269 0.000 0.904 164 N CB 1.074 39.487 38.487 -0.124 0.000 1.500 164 N HN 0.425 nan 8.380 nan 0.000 0.510 165 Y N 1.357 121.685 120.300 0.048 0.000 2.720 165 Y HA 0.106 4.656 4.550 -0.001 0.000 0.268 165 Y C 2.057 177.976 175.900 0.032 0.000 1.142 165 Y CA -0.309 57.804 58.100 0.022 0.000 1.193 165 Y CB 0.429 38.858 38.460 -0.050 0.000 1.176 165 Y HN 0.584 nan 8.280 nan 0.000 0.542 166 S N -0.855 114.902 115.700 0.095 0.000 2.400 166 S HA -0.225 4.245 4.470 -0.001 0.000 0.232 166 S C 2.013 176.665 174.600 0.085 0.000 1.025 166 S CA 1.489 59.738 58.200 0.081 0.000 0.993 166 S CB -1.193 62.033 63.200 0.044 0.000 0.808 166 S HN 0.429 nan 8.310 nan 0.000 0.478 167 V N -0.568 119.401 119.914 0.092 0.000 2.867 167 V HA 0.228 4.347 4.120 -0.001 0.000 0.260 167 V C 2.210 178.366 176.094 0.103 0.000 1.099 167 V CA 1.288 63.647 62.300 0.097 0.000 1.122 167 V CB -1.452 30.439 31.823 0.113 0.000 0.708 167 V HN 0.599 nan 8.190 nan 0.000 0.490 168 A N -0.619 122.272 122.820 0.118 0.000 2.308 168 A HA 0.285 4.605 4.320 -0.001 0.000 0.217 168 A C 1.199 178.830 177.584 0.078 0.000 1.216 168 A CA -0.158 51.940 52.037 0.102 0.000 0.864 168 A CB -0.131 18.937 19.000 0.115 0.000 0.902 168 A HN 0.387 nan 8.150 nan 0.000 0.499 169 K N 1.410 121.856 120.400 0.077 0.000 2.758 169 K HA 0.317 4.637 4.320 -0.001 0.000 0.250 169 K C -0.252 176.380 176.600 0.054 0.000 1.268 169 K CA 0.135 56.459 56.287 0.062 0.000 1.228 169 K CB -0.583 31.954 32.500 0.063 0.000 1.715 169 K HN 0.405 nan 8.250 nan 0.000 0.334 170 V N -3.571 116.374 119.914 0.052 0.000 3.158 170 V HA 0.725 4.844 4.120 -0.001 0.000 0.311 170 V C 0.156 176.277 176.094 0.045 0.000 1.181 170 V CA -1.562 60.766 62.300 0.048 0.000 1.054 170 V CB 1.195 33.048 31.823 0.051 0.000 1.085 170 V HN 0.316 nan 8.190 nan 0.000 0.446 171 R N -0.244 120.281 120.500 0.042 0.000 2.491 171 R HA 0.746 5.085 4.340 -0.001 0.000 0.283 171 R C 0.464 176.791 176.300 0.045 0.000 1.072 171 R CA 0.299 56.423 56.100 0.040 0.000 1.048 171 R CB -0.128 30.194 30.300 0.036 0.000 0.983 171 R HN 2.677 nan 8.270 nan 0.000 0.450 172 G N 0.531 109.359 108.800 0.047 0.000 2.405 172 G HA2 0.305 4.265 3.960 -0.001 0.000 0.303 172 G HA3 0.305 4.265 3.960 -0.001 0.000 0.303 172 G C 0.029 174.963 174.900 0.057 0.000 1.644 172 G CA -0.121 45.011 45.100 0.054 0.000 0.899 172 G HN 0.581 nan 8.290 nan 0.000 0.667 173 E N -0.040 120.200 120.200 0.067 0.000 2.051 173 E HA 0.209 4.558 4.350 -0.001 0.000 0.189 173 E C 1.434 178.082 176.600 0.080 0.000 0.979 173 E CA 1.058 57.501 56.400 0.070 0.000 0.803 173 E CB 0.261 30.008 29.700 0.079 0.000 0.761 173 E HN 0.666 nan 8.360 nan 0.000 0.451 174 G N 0.039 108.894 108.800 0.093 0.000 2.680 174 G HA2 0.631 4.590 3.960 -0.001 0.000 0.290 174 G HA3 0.631 4.590 3.960 -0.001 0.000 0.290 174 G C -1.244 173.702 174.900 0.078 0.000 1.355 174 G CA -0.781 44.383 45.100 0.107 0.000 0.903 174 G HN -0.032 nan 8.290 nan 0.000 0.474 175 I N 0.373 120.986 120.570 0.073 0.000 2.433 175 I HA 0.354 4.523 4.170 -0.001 0.000 0.292 175 I C -0.940 175.193 176.117 0.027 0.000 1.001 175 I CA -0.797 60.532 61.300 0.048 0.000 1.119 175 I CB 2.092 40.120 38.000 0.047 0.000 1.289 175 I HN 0.275 nan 8.210 nan 0.000 0.438 176 L N 7.331 128.555 121.223 0.002 0.000 2.282 176 L HA 0.531 4.870 4.340 -0.001 0.000 0.288 176 L C -1.329 175.567 176.870 0.043 0.000 1.033 176 L CA -0.061 54.759 54.840 -0.034 0.000 0.807 176 L CB 1.095 43.085 42.059 -0.114 0.000 1.209 176 L HN 0.425 nan 8.230 nan 0.000 0.423 177 F N 6.318 126.222 119.950 -0.078 0.000 2.444 177 F HA 0.632 5.158 4.527 -0.001 0.000 0.342 177 F C -0.742 175.032 175.800 -0.044 0.000 1.121 177 F CA -0.812 57.166 58.000 -0.036 0.000 0.997 177 F CB 0.971 39.963 39.000 -0.014 0.000 1.130 177 F HN 0.364 nan 8.300 nan 0.000 0.454 178 I N 6.647 126.705 120.570 -0.852 0.000 2.307 178 I HA 0.705 4.875 4.170 -0.001 0.000 0.289 178 I C 0.301 175.850 176.117 -0.947 0.000 1.021 178 I CA -0.273 60.618 61.300 -0.681 0.000 1.224 178 I CB 0.682 38.416 38.000 -0.443 0.000 1.376 178 I HN 0.838 nan 8.210 nan 0.000 0.470 179 G N 3.505 111.971 108.800 -0.556 0.000 2.320 179 G HA2 0.236 4.195 3.960 -0.001 0.000 0.297 179 G HA3 0.236 4.195 3.960 -0.001 0.000 0.297 179 G C -1.464 173.590 174.900 0.257 0.000 1.344 179 G CA -0.646 44.382 45.100 -0.121 0.000 0.851 179 G HN 0.413 nan 8.290 nan 0.000 0.567 180 S N -1.149 114.780 115.700 0.382 0.000 2.722 180 S HA 0.914 5.384 4.470 -0.001 0.000 0.292 180 S C 0.608 175.425 174.600 0.362 0.000 1.135 180 S CA 0.648 59.044 58.200 0.328 0.000 1.003 180 S CB 1.151 64.512 63.200 0.269 0.000 1.067 180 S HN 2.549 nan 8.310 nan 0.000 0.546 181 G N -0.020 108.928 108.800 0.247 0.000 2.733 181 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.686 181 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.686 181 G C -0.101 174.894 174.900 0.158 0.000 1.373 181 G CA -0.116 45.112 45.100 0.214 0.000 0.838 181 G HN 0.714 nan 8.290 nan 0.000 0.588 182 I N 0.632 121.260 120.570 0.097 0.000 3.854 182 I HA 0.369 4.539 4.170 -0.001 0.000 0.312 182 I C 2.000 178.064 176.117 -0.088 0.000 1.273 182 I CA 0.216 61.513 61.300 -0.006 0.000 1.298 182 I CB -0.327 37.668 38.000 -0.008 0.000 1.071 182 I HN 0.615 nan 8.210 nan 0.000 0.428 183 F N 1.430 121.297 119.950 -0.137 0.000 2.069 183 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 183 F C 2.469 178.082 175.800 -0.312 0.000 1.113 183 F CA 2.414 60.278 58.000 -0.226 0.000 1.214 183 F CB -0.524 38.335 39.000 -0.236 0.000 0.978 183 F HN 0.235 nan 8.300 nan 0.000 0.474 184 H N -0.644 118.372 119.070 -0.091 0.000 2.290 184 H HA -0.105 4.451 4.556 -0.001 0.000 0.298 184 H C -0.718 174.211 175.328 -0.666 0.000 1.087 184 H CA 2.337 58.220 56.048 -0.275 0.000 1.291 184 H CB -1.816 27.782 29.762 -0.273 0.000 1.369 184 H HN 0.217 nan 8.280 nan 0.000 0.492 185 P HA -0.173 nan 4.420 nan 0.000 0.216 185 P C 1.514 178.505 177.300 -0.514 0.000 1.150 185 P CA 0.891 63.605 63.100 -0.643 0.000 0.837 185 P CB 0.063 31.504 31.700 -0.431 0.000 0.786 186 L N -0.113 120.784 121.223 -0.543 0.000 2.017 186 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 186 L C 2.266 178.624 176.870 -0.854 0.000 1.073 186 L CA 2.385 56.858 54.840 -0.612 0.000 0.745 186 L CB -1.760 39.905 42.059 -0.656 0.000 0.894 186 L HN -0.038 nan 8.230 nan 0.000 0.432 187 G N -0.471 107.655 108.800 -1.123 0.000 2.440 187 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 187 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 187 G C 1.674 175.492 174.900 -1.803 0.000 1.154 187 G CA 1.066 45.113 45.100 -1.755 0.000 0.767 187 G HN 0.431 nan 8.290 nan 0.000 0.552 188 L N 0.586 120.986 121.223 -1.371 0.000 1.989 188 L HA -0.116 4.223 4.340 -0.001 0.000 0.211 188 L C 3.450 179.999 176.870 -0.535 0.000 1.071 188 L CA 1.245 55.560 54.840 -0.875 0.000 0.749 188 L CB -0.402 41.406 42.059 -0.418 0.000 0.890 188 L HN 0.321 nan 8.230 nan 0.000 0.431 189 A N -0.649 121.912 122.820 -0.432 0.000 1.908 189 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 189 A C 2.212 179.670 177.584 -0.211 0.000 1.181 189 A CA 1.979 53.868 52.037 -0.246 0.000 0.627 189 A CB -0.786 18.099 19.000 -0.191 0.000 0.818 189 A HN 0.256 nan 8.150 nan 0.000 0.445 190 V N -0.623 119.110 119.914 -0.302 0.000 2.591 190 V HA -0.089 4.030 4.120 -0.001 0.000 0.249 190 V C 2.875 178.933 176.094 -0.060 0.000 1.053 190 V CA 1.566 63.804 62.300 -0.105 0.000 1.068 190 V CB -0.961 30.871 31.823 0.015 0.000 0.689 190 V HN 0.595 nan 8.190 nan 0.000 0.462 191 A N 0.837 123.492 122.820 -0.275 0.000 1.930 191 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 191 A C 2.391 179.942 177.584 -0.055 0.000 1.176 191 A CA 2.023 53.977 52.037 -0.138 0.000 0.632 191 A CB -0.582 18.239 19.000 -0.297 0.000 0.819 191 A HN 0.587 nan 8.150 nan 0.000 0.445 192 T N -5.142 109.353 114.554 -0.099 0.000 3.044 192 T HA 0.339 4.688 4.350 -0.001 0.000 0.250 192 T C 1.211 175.907 174.700 -0.007 0.000 1.081 192 T CA 1.574 63.655 62.100 -0.032 0.000 1.040 192 T CB -0.082 68.765 68.868 -0.036 0.000 0.962 192 T HN 1.531 nan 8.240 nan 0.000 0.506 193 R N 0.564 121.055 120.500 -0.015 0.000 3.847 193 R HA -0.189 4.150 4.340 -0.001 0.000 0.304 193 R C 0.165 176.476 176.300 0.018 0.000 1.203 193 R CA 1.923 58.032 56.100 0.016 0.000 0.835 193 R CB -3.161 27.164 30.300 0.042 0.000 1.253 193 R HN 0.756 nan 8.270 nan 0.000 0.516 194 K N -0.870 119.535 120.400 0.007 0.000 2.245 194 K HA 0.737 5.056 4.320 -0.001 0.000 0.234 194 K C 0.505 177.130 176.600 0.042 0.000 1.021 194 K CA -0.163 56.142 56.287 0.029 0.000 0.898 194 K CB 1.186 33.705 32.500 0.031 0.000 1.163 194 K HN 0.484 nan 8.250 nan 0.000 0.459 195 K N 0.883 121.332 120.400 0.081 0.000 2.379 195 K HA 0.296 4.615 4.320 -0.001 0.000 0.284 195 K C -0.430 176.263 176.600 0.155 0.000 1.044 195 K CA -0.303 56.071 56.287 0.145 0.000 0.974 195 K CB 0.327 32.942 32.500 0.192 0.000 0.962 195 K HN 0.352 nan 8.250 nan 0.000 0.474 196 V N 2.853 122.860 119.914 0.154 0.000 2.540 196 V HA 0.525 4.644 4.120 -0.001 0.000 0.302 196 V C -0.856 175.251 176.094 0.021 0.000 1.035 196 V CA -0.945 61.398 62.300 0.070 0.000 0.873 196 V CB 1.432 33.243 31.823 -0.019 0.000 0.992 196 V HN 0.816 nan 8.190 nan 0.000 0.428 197 L N 5.038 126.178 121.223 -0.139 0.000 2.319 197 L HA 0.911 5.250 4.340 -0.001 0.000 0.281 197 L C 0.088 176.849 176.870 -0.181 0.000 1.005 197 L CA -0.190 54.373 54.840 -0.461 0.000 0.828 197 L CB 1.232 42.801 42.059 -0.818 0.000 1.227 197 L HN 0.742 nan 8.230 nan 0.000 0.415 198 A N 6.421 129.179 122.820 -0.103 0.000 2.305 198 A HA 0.804 5.124 4.320 -0.001 0.000 0.322 198 A C -0.709 176.895 177.584 0.032 0.000 1.187 198 A CA -0.439 51.660 52.037 0.103 0.000 0.825 198 A CB 0.494 19.612 19.000 0.197 0.000 1.164 198 A HN 0.708 nan 8.150 nan 0.000 0.498 199 I N 2.267 122.846 120.570 0.016 0.000 2.447 199 I HA 0.191 4.361 4.170 -0.001 0.000 0.287 199 I C -0.851 175.241 176.117 -0.041 0.000 1.023 199 I CA -0.624 60.665 61.300 -0.018 0.000 1.083 199 I CB 1.931 39.885 38.000 -0.077 0.000 1.245 199 I HN 0.653 nan 8.210 nan 0.000 0.434 200 D N 9.421 129.828 120.400 0.013 0.000 2.339 200 D HA 0.139 4.778 4.640 -0.001 0.000 0.256 200 D C -1.578 174.696 176.300 -0.043 0.000 1.214 200 D CA -1.845 52.175 54.000 0.034 0.000 0.877 200 D CB 1.840 42.700 40.800 0.100 0.000 1.111 200 D HN 0.263 nan 8.370 nan 0.000 0.478 201 P HA -0.135 nan 4.420 nan 0.000 0.223 201 P C 0.769 177.885 177.300 -0.308 0.000 1.151 201 P CA 0.916 63.815 63.100 -0.335 0.000 0.787 201 P CB 0.175 31.500 31.700 -0.624 0.000 0.788 202 Y N 0.905 121.161 120.300 -0.074 0.000 2.262 202 Y HA -0.049 4.500 4.550 -0.001 0.000 0.295 202 Y C 2.840 178.725 175.900 -0.025 0.000 1.121 202 Y CA 1.956 60.035 58.100 -0.036 0.000 1.144 202 Y CB -1.343 37.117 38.460 -0.000 0.000 1.043 202 Y HN 0.018 nan 8.280 nan 0.000 0.528 203 T N -2.996 111.654 114.554 0.159 0.000 3.067 203 T HA 0.105 4.454 4.350 -0.001 0.000 0.257 203 T C 0.870 175.600 174.700 0.049 0.000 1.105 203 T CA 0.574 62.726 62.100 0.087 0.000 1.104 203 T CB -0.186 68.727 68.868 0.075 0.000 0.925 203 T HN 0.273 nan 8.240 nan 0.000 0.498 204 K N 0.121 120.539 120.400 0.030 0.000 3.407 204 K HA -0.128 4.191 4.320 -0.001 0.000 0.312 204 K C 0.365 177.007 176.600 0.071 0.000 1.302 204 K CA 0.283 56.581 56.287 0.019 0.000 0.931 204 K CB -2.300 30.206 32.500 0.010 0.000 1.257 204 K HN 0.684 nan 8.250 nan 0.000 0.454 205 A N 1.040 123.897 122.820 0.062 0.000 2.371 205 A HA 0.554 4.874 4.320 -0.001 0.000 0.257 205 A C 0.170 177.799 177.584 0.076 0.000 1.089 205 A CA -0.276 51.790 52.037 0.049 0.000 0.794 205 A CB 0.010 19.001 19.000 -0.015 0.000 1.029 205 A HN 0.327 nan 8.150 nan 0.000 0.488 206 F N 0.324 120.251 119.950 -0.038 0.000 2.575 206 F HA 0.847 5.373 4.527 -0.001 0.000 0.330 206 F C -0.013 175.729 175.800 -0.097 0.000 1.056 206 F CA -1.087 56.851 58.000 -0.103 0.000 0.964 206 F CB 1.616 40.520 39.000 -0.159 0.000 1.258 206 F HN 0.473 nan 8.300 nan 0.000 0.484 207 S N 1.139 116.772 115.700 -0.111 0.000 2.649 207 S HA 0.382 4.852 4.470 -0.001 0.000 0.274 207 S C -2.184 172.343 174.600 -0.121 0.000 1.176 207 S CA -0.552 57.560 58.200 -0.146 0.000 0.988 207 S CB 0.285 63.432 63.200 -0.087 0.000 1.071 207 S HN 0.671 nan 8.310 nan 0.000 0.478 208 W N 5.534 126.910 121.300 0.127 0.000 2.358 208 W HA 0.440 5.100 4.660 -0.001 0.000 0.307 208 W C 0.213 176.757 176.519 0.042 0.000 1.203 208 W CA -0.819 56.594 57.345 0.112 0.000 1.279 208 W CB 0.572 30.109 29.460 0.128 0.000 1.264 208 W HN 0.410 nan 8.180 nan 0.000 0.474 209 I N 3.446 124.126 120.570 0.183 0.000 2.496 209 I HA -0.010 4.159 4.170 -0.001 0.000 0.285 209 I C -0.001 176.168 176.117 0.086 0.000 1.080 209 I CA -0.128 61.217 61.300 0.075 0.000 1.404 209 I CB 0.567 38.551 38.000 -0.026 0.000 1.403 209 I HN 0.417 nan 8.210 nan 0.000 0.539 210 D N 8.568 128.999 120.400 0.052 0.000 2.469 210 D HA 0.384 5.024 4.640 -0.001 0.000 0.251 210 D C -1.612 174.706 176.300 0.029 0.000 1.173 210 D CA -1.463 52.567 54.000 0.049 0.000 0.882 210 D CB 1.748 42.584 40.800 0.060 0.000 1.129 210 D HN 0.260 nan 8.370 nan 0.000 0.549 211 P HA -0.060 nan 4.420 nan 0.000 0.237 211 P C 1.005 178.371 177.300 0.111 0.000 1.178 211 P CA 0.330 63.464 63.100 0.057 0.000 0.766 211 P CB 0.521 32.241 31.700 0.033 0.000 0.876 212 E N 1.311 121.555 120.200 0.073 0.000 2.055 212 E HA -0.302 4.047 4.350 -0.001 0.000 0.209 212 E C 2.295 178.932 176.600 0.061 0.000 1.036 212 E CA 1.912 58.350 56.400 0.064 0.000 0.849 212 E CB -0.242 29.486 29.700 0.046 0.000 0.767 212 E HN -0.044 nan 8.360 nan 0.000 0.461 213 R N 0.023 120.559 120.500 0.060 0.000 2.115 213 R HA -0.235 4.105 4.340 -0.001 0.000 0.239 213 R C 2.220 178.547 176.300 0.046 0.000 1.133 213 R CA 2.283 58.413 56.100 0.050 0.000 0.935 213 R CB -1.314 29.018 30.300 0.053 0.000 0.853 213 R HN 0.409 nan 8.270 nan 0.000 0.433 214 F N 0.669 120.580 119.950 -0.065 0.000 2.065 214 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 214 F C 1.978 177.685 175.800 -0.155 0.000 1.112 214 F CA 2.075 60.012 58.000 -0.105 0.000 1.212 214 F CB -0.454 38.467 39.000 -0.131 0.000 0.975 214 F HN 0.112 nan 8.300 nan 0.000 0.476 215 I N 0.432 120.812 120.570 -0.316 0.000 2.208 215 I HA -0.351 3.819 4.170 -0.001 0.000 0.245 215 I C 2.955 178.959 176.117 -0.189 0.000 1.097 215 I CA 1.692 62.709 61.300 -0.471 0.000 1.363 215 I CB -0.975 36.958 38.000 -0.113 0.000 1.051 215 I HN 0.285 nan 8.210 nan 0.000 0.413 216 R N 1.290 121.794 120.500 0.008 0.000 2.081 216 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 216 R C 2.493 178.807 176.300 0.023 0.000 1.131 216 R CA 2.144 58.318 56.100 0.124 0.000 0.960 216 R CB -1.771 28.562 30.300 0.055 0.000 0.856 216 R HN 0.491 nan 8.270 nan 0.000 0.436 217 K N 1.187 121.517 120.400 -0.115 0.000 2.103 217 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 217 K C 2.304 178.780 176.600 -0.207 0.000 1.048 217 K CA 1.628 57.831 56.287 -0.139 0.000 0.930 217 K CB -0.419 31.990 32.500 -0.153 0.000 0.716 217 K HN 0.471 nan 8.250 nan 0.000 0.444 218 R N -0.816 119.435 120.500 -0.416 0.000 2.073 218 R HA -0.023 4.317 4.340 -0.001 0.000 0.229 218 R C 2.161 178.306 176.300 -0.259 0.000 1.120 218 R CA 1.291 57.134 56.100 -0.429 0.000 0.967 218 R CB -0.999 28.876 30.300 -0.709 0.000 0.862 218 R HN 0.767 nan 8.270 nan 0.000 0.436 219 W N 1.353 122.576 121.300 -0.129 0.000 2.335 219 W HA -0.187 4.472 4.660 -0.001 0.000 0.311 219 W C 2.540 179.032 176.519 -0.046 0.000 1.213 219 W CA 1.563 58.877 57.345 -0.052 0.000 1.274 219 W CB -0.531 28.900 29.460 -0.049 0.000 1.148 219 W HN 0.190 nan 8.180 nan 0.000 0.498 220 A N -0.197 122.717 122.820 0.157 0.000 1.859 220 A HA -0.317 4.002 4.320 -0.001 0.000 0.217 220 A C 1.996 179.607 177.584 0.046 0.000 1.198 220 A CA 1.956 54.042 52.037 0.081 0.000 0.629 220 A CB -1.120 17.900 19.000 0.034 0.000 0.830 220 A HN 0.294 nan 8.150 nan 0.000 0.446 221 Q N -0.579 119.218 119.800 -0.005 0.000 2.112 221 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 221 Q C 2.182 178.185 176.000 0.004 0.000 0.987 221 Q CA 1.820 57.611 55.803 -0.019 0.000 0.858 221 Q CB -0.404 28.294 28.738 -0.067 0.000 0.905 221 Q HN 0.789 nan 8.270 nan 0.000 0.420 222 I N 0.273 120.845 120.570 0.004 0.000 2.226 222 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 222 I C 2.385 178.553 176.117 0.086 0.000 1.100 222 I CA 0.955 62.275 61.300 0.033 0.000 1.374 222 I CB -0.410 37.597 38.000 0.013 0.000 1.057 222 I HN 0.102 nan 8.210 nan 0.000 0.413 223 A N 1.108 123.993 122.820 0.108 0.000 1.865 223 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 223 A C 2.237 179.862 177.584 0.068 0.000 1.191 223 A CA 1.843 53.940 52.037 0.100 0.000 0.623 223 A CB -0.589 18.469 19.000 0.095 0.000 0.826 223 A HN 0.347 nan 8.150 nan 0.000 0.444 224 K N -0.331 120.099 120.400 0.050 0.000 2.362 224 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 224 K C 1.656 178.272 176.600 0.028 0.000 1.045 224 K CA 0.964 57.271 56.287 0.033 0.000 0.936 224 K CB -0.265 32.248 32.500 0.022 0.000 0.747 224 K HN 0.481 nan 8.250 nan 0.000 0.467 225 A N 0.177 123.026 122.820 0.049 0.000 2.303 225 A HA 0.097 4.417 4.320 -0.001 0.000 0.217 225 A C 1.788 179.446 177.584 0.123 0.000 1.205 225 A CA -0.033 52.038 52.037 0.058 0.000 0.875 225 A CB -0.010 19.056 19.000 0.111 0.000 0.910 225 A HN 0.041 nan 8.150 nan 0.000 0.501 226 M N 0.464 120.127 119.600 0.105 0.000 2.082 226 M HA -0.190 4.289 4.480 -0.001 0.000 0.258 226 M C 1.704 178.067 176.300 0.104 0.000 1.069 226 M CA 2.018 57.384 55.300 0.111 0.000 1.102 226 M CB -1.488 31.163 32.600 0.085 0.000 1.336 226 M HN 0.659 nan 8.290 nan 0.000 0.404 227 D N -0.200 120.242 120.400 0.069 0.000 2.370 227 D HA 0.509 5.149 4.640 -0.001 0.000 0.230 227 D C 0.570 176.895 176.300 0.041 0.000 1.143 227 D CA 0.466 54.499 54.000 0.055 0.000 0.834 227 D CB -0.338 40.483 40.800 0.035 0.000 0.944 227 D HN 0.468 nan 8.370 nan 0.000 0.504 228 A N -1.062 121.784 122.820 0.044 0.000 2.310 228 A HA 0.673 4.992 4.320 -0.001 0.000 0.299 228 A C 1.528 179.165 177.584 0.088 0.000 1.147 228 A CA 0.397 52.402 52.037 -0.053 0.000 0.818 228 A CB 1.230 20.024 19.000 -0.342 0.000 1.096 228 A HN 0.545 nan 8.150 nan 0.000 0.495 229 K N 1.555 121.982 120.400 0.045 0.000 2.387 229 K HA 0.258 4.577 4.320 -0.001 0.000 0.197 229 K C 0.550 177.276 176.600 0.210 0.000 1.127 229 K CA 0.972 57.350 56.287 0.152 0.000 0.950 229 K CB -0.082 32.470 32.500 0.086 0.000 1.017 229 K HN 0.694 nan 8.250 nan 0.000 0.519 230 K N 0.380 120.828 120.400 0.079 0.000 2.240 230 K HA 0.617 4.937 4.320 -0.001 0.000 0.271 230 K C -1.432 175.197 176.600 0.048 0.000 1.018 230 K CA -0.672 55.713 56.287 0.163 0.000 0.874 230 K CB 1.080 33.655 32.500 0.126 0.000 1.098 230 K HN 0.170 nan 8.250 nan 0.000 0.458 231 F N 0.458 120.429 119.950 0.034 0.000 2.532 231 F HA 0.459 4.985 4.527 -0.001 0.000 0.321 231 F C 0.795 176.300 175.800 -0.492 0.000 1.089 231 F CA -0.761 57.137 58.000 -0.169 0.000 0.926 231 F CB 2.189 41.108 39.000 -0.134 0.000 1.168 231 F HN 0.534 nan 8.300 nan 0.000 0.459 232 G N 1.731 110.210 108.800 -0.535 0.000 2.368 232 G HA2 0.561 4.520 3.960 -0.001 0.000 0.320 232 G HA3 0.561 4.520 3.960 -0.001 0.000 0.320 232 G C -1.673 173.163 174.900 -0.107 0.000 1.158 232 G CA -0.576 44.102 45.100 -0.703 0.000 0.912 232 G HN 0.458 nan 8.290 nan 0.000 0.456 233 V N 4.350 124.187 119.914 -0.127 0.000 2.350 233 V HA 0.341 4.461 4.120 -0.001 0.000 0.285 233 V C 0.020 176.107 176.094 -0.012 0.000 1.014 233 V CA -0.514 61.769 62.300 -0.028 0.000 0.831 233 V CB 0.895 32.681 31.823 -0.063 0.000 1.000 233 V HN 0.613 nan 8.190 nan 0.000 0.433 234 I N 5.833 126.430 120.570 0.045 0.000 2.385 234 I HA 0.625 4.795 4.170 -0.001 0.000 0.294 234 I C -0.026 176.106 176.117 0.026 0.000 0.988 234 I CA -0.655 60.675 61.300 0.050 0.000 1.265 234 I CB 1.802 39.866 38.000 0.107 0.000 1.388 234 I HN 0.504 nan 8.210 nan 0.000 0.480 235 V N 1.662 121.591 119.914 0.024 0.000 3.001 235 V HA 0.727 4.846 4.120 -0.001 0.000 0.314 235 V C -0.431 175.681 176.094 0.029 0.000 1.099 235 V CA -0.624 61.686 62.300 0.017 0.000 0.989 235 V CB 1.789 33.616 31.823 0.006 0.000 1.040 235 V HN 0.722 nan 8.190 nan 0.000 0.434 236 S N 1.302 117.017 115.700 0.026 0.000 2.482 236 S HA 0.556 5.026 4.470 -0.001 0.000 0.303 236 S C 0.582 175.198 174.600 0.028 0.000 1.091 236 S CA -0.561 57.659 58.200 0.033 0.000 1.057 236 S CB 1.332 64.554 63.200 0.036 0.000 1.031 236 S HN 1.156 nan 8.310 nan 0.000 0.485 237 I N 1.185 121.775 120.570 0.033 0.000 3.550 237 I HA 0.285 4.454 4.170 -0.001 0.000 0.295 237 I C 0.396 176.532 176.117 0.031 0.000 1.291 237 I CA -0.200 61.117 61.300 0.030 0.000 1.298 237 I CB -0.377 37.642 38.000 0.033 0.000 1.026 237 I HN 0.376 nan 8.210 nan 0.000 0.491 238 K N 2.390 122.812 120.400 0.036 0.000 2.447 238 K HA 0.036 4.355 4.320 -0.001 0.000 0.281 238 K C 0.927 177.539 176.600 0.020 0.000 1.031 238 K CA 0.034 56.345 56.287 0.039 0.000 1.019 238 K CB 0.997 33.526 32.500 0.048 0.000 0.918 238 K HN 0.188 nan 8.250 nan 0.000 0.476 239 K N 1.766 122.176 120.400 0.016 0.000 2.077 239 K HA -0.212 4.107 4.320 -0.001 0.000 0.213 239 K C 1.702 178.289 176.600 -0.021 0.000 1.051 239 K CA 1.969 58.256 56.287 -0.001 0.000 0.929 239 K CB -0.149 32.351 32.500 -0.001 0.000 0.715 239 K HN 0.854 nan 8.250 nan 0.000 0.451 240 G N -0.649 108.132 108.800 -0.032 0.000 3.088 240 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.212 240 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.212 240 G C 0.832 175.709 174.900 -0.038 0.000 1.173 240 G CA -0.041 45.025 45.100 -0.056 0.000 0.779 240 G HN 0.337 nan 8.290 nan 0.000 0.540 241 Q N -1.055 118.735 119.800 -0.017 0.000 2.245 241 Q HA 0.248 4.588 4.340 -0.001 0.000 0.236 241 Q C 0.076 176.072 176.000 -0.006 0.000 0.842 241 Q CA -0.551 55.247 55.803 -0.009 0.000 0.945 241 Q CB 0.792 29.533 28.738 0.004 0.000 1.122 241 Q HN 0.317 nan 8.270 nan 0.000 0.506 242 L N 2.114 123.334 121.223 -0.005 0.000 2.500 242 L HA 0.073 4.413 4.340 -0.001 0.000 0.272 242 L C -0.389 176.475 176.870 -0.010 0.000 1.149 242 L CA 0.930 55.768 54.840 -0.003 0.000 0.897 242 L CB 0.251 42.310 42.059 0.000 0.000 1.178 242 L HN -0.023 nan 8.230 nan 0.000 0.473 243 R N 4.883 125.376 120.500 -0.011 0.000 2.835 243 R HA 0.138 4.478 4.340 -0.001 0.000 0.290 243 R C 0.771 177.061 176.300 -0.017 0.000 1.410 243 R CA -0.543 55.547 56.100 -0.016 0.000 1.590 243 R CB 0.420 30.707 30.300 -0.020 0.000 1.288 243 R HN 0.604 nan 8.270 nan 0.000 0.637 244 L N 1.410 122.625 121.223 -0.013 0.000 2.012 244 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 244 L C 2.191 179.050 176.870 -0.018 0.000 1.073 244 L CA 2.308 57.140 54.840 -0.014 0.000 0.748 244 L CB -0.380 41.674 42.059 -0.009 0.000 0.891 244 L HN 0.484 nan 8.230 nan 0.000 0.431 245 A N -1.307 121.502 122.820 -0.018 0.000 1.908 245 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 245 A C 2.280 179.848 177.584 -0.027 0.000 1.181 245 A CA 1.755 53.780 52.037 -0.020 0.000 0.627 245 A CB -0.615 18.375 19.000 -0.018 0.000 0.818 245 A HN 0.516 nan 8.150 nan 0.000 0.445 246 E N -0.224 119.959 120.200 -0.029 0.000 2.106 246 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 246 E C 2.334 178.907 176.600 -0.045 0.000 0.984 246 E CA 1.077 57.455 56.400 -0.038 0.000 0.806 246 E CB -0.310 29.368 29.700 -0.038 0.000 0.750 246 E HN 0.532 nan 8.360 nan 0.000 0.458 247 A N 1.409 124.206 122.820 -0.039 0.000 1.873 247 A HA -0.187 4.133 4.320 -0.001 0.000 0.215 247 A C 2.105 179.661 177.584 -0.047 0.000 1.186 247 A CA 1.572 53.584 52.037 -0.042 0.000 0.616 247 A CB -0.331 18.650 19.000 -0.032 0.000 0.823 247 A HN 0.112 nan 8.150 nan 0.000 0.442 248 K N -0.879 119.498 120.400 -0.038 0.000 2.063 248 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 248 K C 2.406 178.981 176.600 -0.041 0.000 1.048 248 K CA 1.238 57.503 56.287 -0.036 0.000 0.928 248 K CB -0.188 32.296 32.500 -0.026 0.000 0.713 248 K HN 0.282 nan 8.250 nan 0.000 0.442 249 R N 0.963 121.437 120.500 -0.043 0.000 2.081 249 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 249 R C 2.077 178.337 176.300 -0.067 0.000 1.131 249 R CA 1.209 57.280 56.100 -0.048 0.000 0.960 249 R CB -0.210 30.062 30.300 -0.047 0.000 0.856 249 R HN 0.159 nan 8.270 nan 0.000 0.436 250 I N 0.587 121.109 120.570 -0.080 0.000 2.394 250 I HA -0.189 3.980 4.170 -0.001 0.000 0.251 250 I C 2.423 178.469 176.117 -0.119 0.000 1.136 250 I CA 0.835 62.068 61.300 -0.113 0.000 1.425 250 I CB -0.990 36.942 38.000 -0.114 0.000 1.079 250 I HN -0.043 nan 8.210 nan 0.000 0.425 251 V N 1.493 121.354 119.914 -0.088 0.000 2.358 251 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 251 V C 3.046 179.101 176.094 -0.064 0.000 1.047 251 V CA 2.391 64.644 62.300 -0.079 0.000 1.035 251 V CB -1.173 30.616 31.823 -0.058 0.000 0.658 251 V HN 0.527 nan 8.190 nan 0.000 0.452 252 K N -0.174 120.196 120.400 -0.050 0.000 2.057 252 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 252 K C 2.060 178.646 176.600 -0.023 0.000 1.050 252 K CA 1.891 58.160 56.287 -0.029 0.000 0.935 252 K CB -0.924 31.563 32.500 -0.022 0.000 0.715 252 K HN 0.372 nan 8.250 nan 0.000 0.439 253 L N 0.432 121.622 121.223 -0.055 0.000 2.046 253 L HA 0.013 4.353 4.340 -0.001 0.000 0.208 253 L C 2.493 179.312 176.870 -0.084 0.000 1.077 253 L CA 1.455 56.253 54.840 -0.070 0.000 0.747 253 L CB -0.225 41.739 42.059 -0.158 0.000 0.896 253 L HN 0.417 nan 8.230 nan 0.000 0.432 254 L N -0.853 120.277 121.223 -0.155 0.000 2.046 254 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 254 L C 2.606 179.448 176.870 -0.048 0.000 1.077 254 L CA 1.475 56.199 54.840 -0.194 0.000 0.747 254 L CB -0.535 41.331 42.059 -0.321 0.000 0.896 254 L HN 0.241 nan 8.230 nan 0.000 0.432 255 K N 0.341 120.729 120.400 -0.019 0.000 2.026 255 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 255 K C 2.514 179.138 176.600 0.040 0.000 1.048 255 K CA 1.864 58.159 56.287 0.014 0.000 0.929 255 K CB -0.306 32.198 32.500 0.007 0.000 0.713 255 K HN 0.252 nan 8.250 nan 0.000 0.439 256 K N 1.084 121.526 120.400 0.071 0.000 2.211 256 K HA -0.169 4.151 4.320 -0.001 0.000 0.204 256 K C 1.126 177.723 176.600 -0.005 0.000 1.047 256 K CA 1.867 58.188 56.287 0.056 0.000 0.935 256 K CB -0.871 31.695 32.500 0.110 0.000 0.728 256 K HN 0.365 nan 8.250 nan 0.000 0.452 257 H N -1.466 117.575 119.070 -0.050 0.000 2.550 257 H HA 0.412 4.968 4.556 -0.001 0.000 0.304 257 H C 1.447 176.758 175.328 -0.029 0.000 1.086 257 H CA 0.057 56.079 56.048 -0.044 0.000 1.089 257 H CB 0.199 29.923 29.762 -0.064 0.000 1.528 257 H HN 0.579 nan 8.280 nan 0.000 0.539 258 G N 0.413 109.242 108.800 0.049 0.000 2.179 258 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.260 258 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.260 258 G C 0.530 175.469 174.900 0.064 0.000 0.977 258 G CA -0.013 45.113 45.100 0.044 0.000 0.641 258 G HN 0.336 nan 8.290 nan 0.000 0.533 259 R N 0.709 121.247 120.500 0.065 0.000 2.596 259 R HA 0.705 5.045 4.340 -0.001 0.000 0.267 259 R C 0.258 176.616 176.300 0.098 0.000 1.026 259 R CA -0.454 55.708 56.100 0.103 0.000 1.087 259 R CB 0.718 31.059 30.300 0.070 0.000 1.132 259 R HN 0.427 nan 8.270 nan 0.000 0.531 260 E N 0.215 120.512 120.200 0.161 0.000 2.204 260 E HA 0.655 5.004 4.350 -0.001 0.000 0.276 260 E C -1.091 175.613 176.600 0.173 0.000 0.974 260 E CA -0.811 55.673 56.400 0.140 0.000 0.815 260 E CB 1.905 31.693 29.700 0.146 0.000 1.119 260 E HN 0.561 nan 8.360 nan 0.000 0.393 261 A N 2.775 125.653 122.820 0.095 0.000 2.459 261 A HA 0.623 4.942 4.320 -0.001 0.000 0.296 261 A C -1.119 176.450 177.584 -0.026 0.000 1.039 261 A CA -0.714 51.344 52.037 0.034 0.000 0.698 261 A CB 1.542 20.525 19.000 -0.027 0.000 1.261 261 A HN 0.504 nan 8.150 nan 0.000 0.405 262 R N 1.784 122.188 120.500 -0.160 0.000 2.534 262 R HA 0.644 4.984 4.340 -0.001 0.000 0.301 262 R C -1.548 174.610 176.300 -0.237 0.000 0.961 262 R CA -0.571 55.425 56.100 -0.173 0.000 0.871 262 R CB 1.204 31.413 30.300 -0.152 0.000 1.170 262 R HN 0.808 nan 8.270 nan 0.000 0.446 263 L N 5.575 126.721 121.223 -0.129 0.000 2.319 263 L HA 0.470 4.810 4.340 -0.001 0.000 0.280 263 L C -0.858 175.952 176.870 -0.101 0.000 1.099 263 L CA -0.075 54.704 54.840 -0.101 0.000 0.828 263 L CB 0.383 42.409 42.059 -0.056 0.000 1.150 263 L HN 0.679 nan 8.230 nan 0.000 0.442 264 I N 5.493 126.011 120.570 -0.087 0.000 2.378 264 I HA 0.317 4.486 4.170 -0.001 0.000 0.291 264 I C -0.643 175.477 176.117 0.006 0.000 0.992 264 I CA -0.787 60.484 61.300 -0.048 0.000 1.154 264 I CB 1.896 39.872 38.000 -0.039 0.000 1.315 264 I HN 0.230 nan 8.210 nan 0.000 0.448 265 V N 7.411 127.339 119.914 0.024 0.000 2.394 265 V HA 0.530 4.649 4.120 -0.001 0.000 0.282 265 V C 0.171 176.298 176.094 0.054 0.000 1.031 265 V CA -0.227 62.094 62.300 0.035 0.000 0.881 265 V CB 1.255 33.096 31.823 0.030 0.000 0.982 265 V HN 0.704 nan 8.190 nan 0.000 0.451 266 M N 2.958 122.589 119.600 0.053 0.000 2.779 266 M HA 0.507 4.986 4.480 -0.001 0.000 0.277 266 M C 0.328 176.659 176.300 0.051 0.000 1.284 266 M CA -0.694 54.641 55.300 0.057 0.000 0.801 266 M CB 1.956 34.595 32.600 0.065 0.000 1.712 266 M HN 0.507 nan 8.290 nan 0.000 0.453 267 N N 0.098 118.830 118.700 0.052 0.000 2.784 267 N HA 0.107 4.846 4.740 -0.001 0.000 0.227 267 N C -0.828 174.717 175.510 0.057 0.000 1.109 267 N CA 0.543 53.626 53.050 0.055 0.000 1.184 267 N CB 0.426 38.948 38.487 0.058 0.000 1.554 267 N HN 0.573 nan 8.380 nan 0.000 0.589 268 D N 1.166 121.599 120.400 0.055 0.000 2.343 268 D HA 0.133 4.772 4.640 -0.001 0.000 0.255 268 D C -0.613 175.715 176.300 0.048 0.000 1.187 268 D CA -0.059 53.971 54.000 0.050 0.000 0.875 268 D CB 1.472 42.298 40.800 0.044 0.000 1.136 268 D HN 0.009 nan 8.370 nan 0.000 0.469 269 V N 3.997 123.950 119.914 0.065 0.000 2.385 269 V HA 0.225 4.345 4.120 -0.001 0.000 0.269 269 V C 0.084 176.253 176.094 0.126 0.000 1.043 269 V CA -0.410 61.957 62.300 0.111 0.000 0.906 269 V CB 0.307 32.227 31.823 0.162 0.000 0.995 269 V HN 0.627 nan 8.190 nan 0.000 0.467 270 N N 3.062 121.774 118.700 0.020 0.000 2.367 270 N HA 0.220 4.960 4.740 -0.001 0.000 0.278 270 N C 0.061 175.308 175.510 -0.440 0.000 1.117 270 N CA -0.901 52.069 53.050 -0.132 0.000 0.867 270 N CB 0.914 39.351 38.487 -0.084 0.000 1.649 270 N HN 0.252 nan 8.380 nan 0.000 0.479 271 Y N 1.381 121.029 120.300 -1.086 0.000 2.151 271 Y HA -0.253 4.296 4.550 -0.001 0.000 0.284 271 Y C 2.328 177.916 175.900 -0.520 0.000 1.166 271 Y CA 2.527 59.930 58.100 -1.163 0.000 1.163 271 Y CB -0.558 37.087 38.460 -1.358 0.000 0.974 271 Y HN 0.939 nan 8.280 nan 0.000 0.511 272 H N 0.242 119.014 119.070 -0.497 0.000 2.357 272 H HA -0.188 4.367 4.556 -0.001 0.000 0.296 272 H C 1.951 177.032 175.328 -0.410 0.000 1.108 272 H CA 2.557 58.360 56.048 -0.408 0.000 1.273 272 H CB -0.144 29.488 29.762 -0.217 0.000 1.367 272 H HN 0.367 nan 8.280 nan 0.000 0.498 273 K N -0.242 119.906 120.400 -0.419 0.000 2.283 273 K HA -0.036 4.284 4.320 -0.001 0.000 0.202 273 K C 1.811 178.142 176.600 -0.449 0.000 1.048 273 K CA 1.254 57.311 56.287 -0.383 0.000 0.948 273 K CB 0.195 32.597 32.500 -0.164 0.000 0.742 273 K HN 0.373 nan 8.250 nan 0.000 0.458 274 L N -0.026 120.899 121.223 -0.498 0.000 2.554 274 L HA 0.040 4.380 4.340 -0.001 0.000 0.225 274 L C 2.682 179.291 176.870 -0.435 0.000 1.104 274 L CA 0.477 55.117 54.840 -0.333 0.000 0.866 274 L CB -0.644 41.262 42.059 -0.254 0.000 1.047 274 L HN 0.197 nan 8.230 nan 0.000 0.468 275 E N 1.407 121.155 120.200 -0.753 0.000 2.187 275 E HA -0.217 4.133 4.350 -0.001 0.000 0.199 275 E C 2.177 178.604 176.600 -0.288 0.000 1.004 275 E CA 1.610 57.669 56.400 -0.569 0.000 0.813 275 E CB -1.204 28.171 29.700 -0.542 0.000 0.736 275 E HN 0.590 nan 8.360 nan 0.000 0.468 276 G N -1.295 107.266 108.800 -0.397 0.000 2.650 276 G HA2 0.270 4.230 3.960 -0.001 0.000 0.214 276 G HA3 0.270 4.230 3.960 -0.001 0.000 0.214 276 G C 0.499 175.253 174.900 -0.243 0.000 1.136 276 G CA -0.139 44.764 45.100 -0.328 0.000 0.789 276 G HN 0.441 nan 8.290 nan 0.000 0.536 277 F N 0.837 120.753 119.950 -0.057 0.000 2.418 277 F HA 0.217 4.743 4.527 -0.001 0.000 0.341 277 F C -0.331 175.345 175.800 -0.207 0.000 1.120 277 F CA -2.196 55.740 58.000 -0.107 0.000 1.232 277 F CB 1.558 40.643 39.000 0.143 0.000 1.175 277 F HN -0.065 nan 8.300 nan 0.000 0.569 278 P HA -0.116 nan 4.420 nan 0.000 0.229 278 P C 0.008 177.139 177.300 -0.281 0.000 1.160 278 P CA 0.625 63.564 63.100 -0.268 0.000 0.777 278 P CB -0.068 31.444 31.700 -0.313 0.000 0.814 279 F N 1.655 121.615 119.950 0.017 0.000 2.635 279 F HA -0.046 4.481 4.527 -0.001 0.000 0.379 279 F C 1.840 177.502 175.800 -0.230 0.000 1.094 279 F CA 0.620 58.502 58.000 -0.197 0.000 1.300 279 F CB -0.308 38.436 39.000 -0.428 0.000 1.035 279 F HN -0.037 nan 8.300 nan 0.000 0.581 280 E N 1.065 121.176 120.200 -0.148 0.000 2.276 280 E HA 0.352 4.701 4.350 -0.001 0.000 0.193 280 E C 0.292 176.731 176.600 -0.268 0.000 0.983 280 E CA 0.495 56.792 56.400 -0.171 0.000 0.861 280 E CB 0.356 29.944 29.700 -0.187 0.000 0.817 280 E HN 0.594 nan 8.360 nan 0.000 0.485 281 A N 0.217 122.702 122.820 -0.559 0.000 2.556 281 A HA 0.668 4.987 4.320 -0.001 0.000 0.294 281 A C -1.794 175.465 177.584 -0.541 0.000 1.091 281 A CA -0.589 51.146 52.037 -0.504 0.000 0.704 281 A CB 0.935 19.489 19.000 -0.744 0.000 1.300 281 A HN 0.082 nan 8.150 nan 0.000 0.406 282 Y N -0.672 119.657 120.300 0.049 0.000 2.570 282 Y HA 0.613 5.163 4.550 -0.001 0.000 0.345 282 Y C -0.247 175.691 175.900 0.062 0.000 1.014 282 Y CA -0.775 57.390 58.100 0.109 0.000 1.063 282 Y CB 2.644 41.245 38.460 0.236 0.000 1.272 282 Y HN 0.427 nan 8.280 nan 0.000 0.477 283 V N 3.041 123.085 119.914 0.216 0.000 2.443 283 V HA 0.351 4.471 4.120 -0.001 0.000 0.293 283 V C -0.922 175.188 176.094 0.027 0.000 1.021 283 V CA -0.911 61.432 62.300 0.071 0.000 0.848 283 V CB 1.517 33.363 31.823 0.037 0.000 0.998 283 V HN 0.504 nan 8.190 nan 0.000 0.424 284 V N 5.821 125.701 119.914 -0.056 0.000 2.364 284 V HA 0.307 4.426 4.120 -0.001 0.000 0.272 284 V C 0.168 176.229 176.094 -0.055 0.000 1.036 284 V CA -0.304 61.962 62.300 -0.056 0.000 0.880 284 V CB 1.684 33.430 31.823 -0.129 0.000 0.991 284 V HN 0.636 nan 8.190 nan 0.000 0.460 285 V N 5.450 125.346 119.914 -0.030 0.000 2.294 285 V HA 0.736 4.855 4.120 -0.001 0.000 0.258 285 V C 0.506 176.587 176.094 -0.023 0.000 1.080 285 V CA 0.751 63.029 62.300 -0.036 0.000 1.128 285 V CB -0.060 31.741 31.823 -0.036 0.000 1.323 285 V HN 1.037 nan 8.190 nan 0.000 0.498 286 A N 0.720 123.526 122.820 -0.023 0.000 2.196 286 A HA 0.390 4.710 4.320 -0.001 0.000 0.174 286 A C 0.138 177.714 177.584 -0.013 0.000 1.272 286 A CA 0.292 52.323 52.037 -0.011 0.000 2.185 286 A CB 0.368 19.371 19.000 0.005 0.000 2.596 286 A HN 0.496 nan 8.150 nan 0.000 1.043 287 C N 2.293 121.587 119.300 -0.009 0.000 2.373 287 C HA 0.617 5.076 4.460 -0.001 0.000 0.354 287 C C -1.359 173.619 174.990 -0.019 0.000 1.249 287 C CA -1.258 57.755 59.018 -0.008 0.000 1.784 287 C CB 0.296 28.028 27.740 -0.013 0.000 2.408 287 C HN 0.468 nan 8.230 nan 0.000 0.542 288 P HA -0.101 nan 4.420 nan 0.000 0.219 288 P C 1.599 178.913 177.300 0.023 0.000 1.146 288 P CA 1.310 64.395 63.100 -0.025 0.000 0.808 288 P CB -0.067 31.607 31.700 -0.044 0.000 0.779 289 R N -0.585 119.922 120.500 0.010 0.000 2.127 289 R HA -0.099 4.240 4.340 -0.001 0.000 0.238 289 R C 1.954 178.202 176.300 -0.086 0.000 1.134 289 R CA 1.066 57.082 56.100 -0.140 0.000 0.975 289 R CB -0.961 29.127 30.300 -0.353 0.000 0.865 289 R HN 0.111 nan 8.270 nan 0.000 0.447 290 V N 1.640 121.518 119.914 -0.059 0.000 2.233 290 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 290 V C -0.846 175.176 176.094 -0.120 0.000 1.050 290 V CA 2.069 64.353 62.300 -0.028 0.000 1.010 290 V CB -1.022 30.808 31.823 0.010 0.000 0.637 290 V HN 0.348 nan 8.190 nan 0.000 0.444 291 P HA -0.009 nan 4.420 nan 0.000 0.226 291 P C 1.587 178.817 177.300 -0.116 0.000 1.161 291 P CA 1.144 64.062 63.100 -0.302 0.000 0.804 291 P CB 0.108 31.617 31.700 -0.317 0.000 0.829 292 L N -0.687 120.547 121.223 0.019 0.000 2.558 292 L HA 0.156 4.496 4.340 -0.001 0.000 0.225 292 L C 0.993 178.051 176.870 0.312 0.000 1.128 292 L CA 0.730 55.695 54.840 0.208 0.000 0.868 292 L CB -0.294 41.951 42.059 0.309 0.000 1.006 292 L HN -0.091 nan 8.230 nan 0.000 0.454 293 D N -0.608 119.896 120.400 0.174 0.000 2.865 293 D HA 0.037 4.676 4.640 -0.001 0.000 0.347 293 D C -0.339 176.034 176.300 0.121 0.000 1.498 293 D CA -0.332 53.758 54.000 0.149 0.000 0.787 293 D CB 0.314 41.138 40.800 0.039 0.000 1.190 293 D HN -0.028 nan 8.370 nan 0.000 0.445 294 D N -0.582 119.884 120.400 0.110 0.000 2.351 294 D HA -0.008 4.632 4.640 -0.001 0.000 0.251 294 D C 0.552 176.954 176.300 0.171 0.000 1.137 294 D CA 0.105 54.232 54.000 0.212 0.000 0.879 294 D CB 0.606 41.527 40.800 0.202 0.000 1.181 294 D HN 0.198 nan 8.370 nan 0.000 0.448 295 Y N 1.920 122.277 120.300 0.095 0.000 2.546 295 Y HA 0.218 4.767 4.550 -0.000 0.000 0.287 295 Y C 1.875 177.816 175.900 0.069 0.000 1.158 295 Y CA 0.409 58.551 58.100 0.071 0.000 1.307 295 Y CB 0.784 39.274 38.460 0.051 0.000 1.036 295 Y HN 0.685 nan 8.280 nan 0.000 0.532 296 G N -1.350 107.580 108.800 0.216 0.000 2.276 296 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.177 296 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.177 296 G C 0.907 175.877 174.900 0.116 0.000 1.017 296 G CA -0.049 45.134 45.100 0.140 0.000 0.750 296 G HN 0.322 nan 8.290 nan 0.000 0.506 297 A N -0.449 122.464 122.820 0.155 0.000 2.014 297 A HA 0.356 4.675 4.320 -0.001 0.000 0.218 297 A C 0.826 178.325 177.584 -0.141 0.000 1.163 297 A CA 0.709 52.766 52.037 0.032 0.000 0.652 297 A CB -0.290 18.719 19.000 0.015 0.000 0.808 297 A HN 0.507 nan 8.150 nan 0.000 0.449 298 W N 0.686 121.906 121.300 -0.132 0.000 2.387 298 W HA 0.456 5.116 4.660 -0.001 0.000 0.310 298 W C 0.829 177.028 176.519 -0.533 0.000 1.181 298 W CA -0.751 56.348 57.345 -0.410 0.000 1.333 298 W CB 0.617 29.968 29.460 -0.182 0.000 1.286 298 W HN 0.071 nan 8.180 nan 0.000 0.455 299 R N 2.088 122.030 120.500 -0.930 0.000 2.275 299 R HA 0.112 4.452 4.340 -0.001 0.000 0.199 299 R C 0.059 176.234 176.300 -0.208 0.000 0.989 299 R CA 0.381 56.216 56.100 -0.442 0.000 1.016 299 R CB -0.131 29.991 30.300 -0.298 0.000 0.918 299 R HN 0.383 nan 8.270 nan 0.000 0.473 300 K N 0.907 121.205 120.400 -0.170 0.000 2.340 300 K HA 0.369 4.688 4.320 -0.001 0.000 0.244 300 K C -2.576 174.118 176.600 0.155 0.000 0.973 300 K CA -2.154 54.194 56.287 0.102 0.000 0.828 300 K CB 1.992 34.685 32.500 0.321 0.000 1.226 300 K HN -0.166 nan 8.250 nan 0.000 0.437 301 P HA -0.039 nan 4.420 nan 0.000 0.264 301 P C -0.922 176.429 177.300 0.085 0.000 1.193 301 P CA -0.098 63.036 63.100 0.057 0.000 0.763 301 P CB 0.813 32.522 31.700 0.016 0.000 0.810 302 V N 5.493 125.387 119.914 -0.033 0.000 2.531 302 V HA 0.479 4.598 4.120 -0.001 0.000 0.301 302 V C -0.580 175.395 176.094 -0.198 0.000 1.034 302 V CA -0.762 61.429 62.300 -0.182 0.000 0.865 302 V CB 1.307 32.670 31.823 -0.767 0.000 0.995 302 V HN 0.360 nan 8.190 nan 0.000 0.424 303 L N 4.745 125.896 121.223 -0.120 0.000 2.279 303 L HA 0.755 5.095 4.340 -0.001 0.000 0.262 303 L C 0.383 177.175 176.870 -0.130 0.000 1.019 303 L CA -0.753 54.020 54.840 -0.112 0.000 0.823 303 L CB 2.455 44.484 42.059 -0.049 0.000 1.358 303 L HN 0.725 nan 8.230 nan 0.000 0.432 304 T N -3.687 110.781 114.554 -0.143 0.000 2.927 304 T HA 0.375 4.725 4.350 -0.001 0.000 0.281 304 T C -2.165 172.444 174.700 -0.152 0.000 0.998 304 T CA -1.862 60.147 62.100 -0.152 0.000 1.019 304 T CB 1.740 70.497 68.868 -0.185 0.000 1.061 304 T HN 0.283 nan 8.240 nan 0.000 0.518 305 P HA -0.058 nan 4.420 nan 0.000 0.215 305 P C 1.282 178.477 177.300 -0.174 0.000 1.157 305 P CA 1.058 64.074 63.100 -0.140 0.000 0.874 305 P CB 0.031 31.663 31.700 -0.115 0.000 0.790 306 K N -0.076 120.199 120.400 -0.207 0.000 2.147 306 K HA -0.138 4.182 4.320 -0.001 0.000 0.205 306 K C 1.955 178.364 176.600 -0.318 0.000 1.049 306 K CA 1.389 57.520 56.287 -0.261 0.000 0.936 306 K CB -0.704 31.603 32.500 -0.322 0.000 0.722 306 K HN 0.304 nan 8.250 nan 0.000 0.446 307 E N -0.274 119.734 120.200 -0.321 0.000 2.152 307 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 307 E C 1.871 178.346 176.600 -0.209 0.000 0.983 307 E CA 0.769 56.985 56.400 -0.306 0.000 0.818 307 E CB 0.014 29.569 29.700 -0.242 0.000 0.758 307 E HN -0.024 nan 8.360 nan 0.000 0.467 308 V N 1.990 121.794 119.914 -0.184 0.000 2.295 308 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 308 V C 1.997 177.974 176.094 -0.195 0.000 1.049 308 V CA 1.996 64.187 62.300 -0.182 0.000 1.024 308 V CB -0.413 31.285 31.823 -0.209 0.000 0.648 308 V HN 0.264 nan 8.190 nan 0.000 0.447 309 E N -0.284 119.800 120.200 -0.194 0.000 2.160 309 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 309 E C 2.127 178.647 176.600 -0.134 0.000 0.991 309 E CA 1.446 57.740 56.400 -0.176 0.000 0.810 309 E CB -0.184 29.422 29.700 -0.157 0.000 0.742 309 E HN 0.574 nan 8.360 nan 0.000 0.466 310 I N 0.926 121.414 120.570 -0.136 0.000 2.233 310 I HA -0.223 3.946 4.170 -0.001 0.000 0.243 310 I C 2.552 178.665 176.117 -0.007 0.000 1.093 310 I CA 0.617 61.879 61.300 -0.064 0.000 1.380 310 I CB -0.126 37.787 38.000 -0.145 0.000 1.067 310 I HN 0.139 nan 8.210 nan 0.000 0.413 311 L N 0.780 121.976 121.223 -0.044 0.000 2.042 311 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 311 L C 2.286 179.145 176.870 -0.019 0.000 1.076 311 L CA 1.645 56.485 54.840 -0.000 0.000 0.749 311 L CB -0.134 41.920 42.059 -0.008 0.000 0.893 311 L HN 0.199 nan 8.230 nan 0.000 0.432 312 L N -0.103 121.061 121.223 -0.098 0.000 2.551 312 L HA 0.044 4.383 4.340 -0.001 0.000 0.228 312 L C 1.488 178.330 176.870 -0.047 0.000 1.153 312 L CA 0.664 55.427 54.840 -0.128 0.000 0.851 312 L CB -0.783 41.069 42.059 -0.346 0.000 0.959 312 L HN 0.653 nan 8.230 nan 0.000 0.451 313 G N -0.371 108.420 108.800 -0.015 0.000 2.136 313 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.242 313 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.242 313 G C 0.475 175.382 174.900 0.012 0.000 0.989 313 G CA 0.185 45.300 45.100 0.024 0.000 0.682 313 G HN 0.223 nan 8.290 nan 0.000 0.522 314 L N -0.408 120.796 121.223 -0.031 0.000 2.354 314 L HA 0.419 4.759 4.340 -0.001 0.000 0.212 314 L C 1.645 178.503 176.870 -0.020 0.000 1.091 314 L CA 1.103 55.925 54.840 -0.029 0.000 0.828 314 L CB -0.022 41.990 42.059 -0.078 0.000 0.973 314 L HN 0.411 nan 8.230 nan 0.000 0.461 315 R N -0.597 119.888 120.500 -0.025 0.000 2.637 315 R HA 0.523 4.863 4.340 -0.001 0.000 0.291 315 R C 0.777 177.101 176.300 0.039 0.000 0.963 315 R CA 0.682 56.773 56.100 -0.015 0.000 0.901 315 R CB 1.554 31.814 30.300 -0.067 0.000 1.160 315 R HN 0.025 nan 8.270 nan 0.000 0.457 316 E N 2.125 122.364 120.200 0.064 0.000 2.175 316 E HA 0.107 4.456 4.350 -0.001 0.000 0.195 316 E C 0.474 177.198 176.600 0.207 0.000 0.934 316 E CA 0.937 57.413 56.400 0.127 0.000 0.870 316 E CB -0.172 29.580 29.700 0.087 0.000 0.838 316 E HN 0.779 nan 8.360 nan 0.000 0.474 317 E N -0.539 119.751 120.200 0.150 0.000 2.283 317 E HA 0.583 4.933 4.350 -0.001 0.000 0.271 317 E C -0.637 176.051 176.600 0.147 0.000 1.031 317 E CA -0.827 55.694 56.400 0.202 0.000 0.868 317 E CB 0.478 30.266 29.700 0.146 0.000 1.094 317 E HN 0.477 nan 8.360 nan 0.000 0.401 318 Y N 0.803 121.171 120.300 0.114 0.000 2.480 318 Y HA 0.363 4.912 4.550 -0.001 0.000 0.338 318 Y C 0.496 176.411 175.900 0.025 0.000 1.220 318 Y CA 0.838 58.925 58.100 -0.020 0.000 1.430 318 Y CB 0.823 39.251 38.460 -0.054 0.000 1.311 318 Y HN 0.721 nan 8.280 nan 0.000 0.575 319 E N 5.344 125.243 120.200 -0.503 0.000 2.304 319 E HA 0.210 4.559 4.350 -0.001 0.000 0.277 319 E C -1.880 174.646 176.600 -0.124 0.000 0.898 319 E CA -0.857 55.473 56.400 -0.117 0.000 0.764 319 E CB 0.930 30.564 29.700 -0.109 0.000 1.216 319 E HN 0.565 nan 8.360 nan 0.000 0.419 320 F N 3.044 123.038 119.950 0.075 0.000 2.538 320 F HA 0.089 4.615 4.527 -0.001 0.000 0.371 320 F C 0.463 176.297 175.800 0.058 0.000 1.087 320 F CA 0.243 58.325 58.000 0.138 0.000 1.250 320 F CB 0.662 39.735 39.000 0.121 0.000 1.110 320 F HN 0.454 nan 8.300 nan 0.000 0.570 321 D N 5.600 125.826 120.400 -0.292 0.000 2.348 321 D HA 0.070 4.709 4.640 -0.001 0.000 0.259 321 D C -0.554 175.770 176.300 0.041 0.000 1.296 321 D CA 0.283 54.196 54.000 -0.145 0.000 0.931 321 D CB 0.083 40.752 40.800 -0.220 0.000 1.067 321 D HN 0.561 nan 8.370 nan 0.000 0.503 322 E N 2.547 122.842 120.200 0.157 0.000 2.212 322 E HA 0.423 4.773 4.350 -0.001 0.000 0.270 322 E C -0.175 176.480 176.600 0.092 0.000 0.956 322 E CA -0.937 55.590 56.400 0.211 0.000 0.825 322 E CB 1.859 31.707 29.700 0.246 0.000 1.167 322 E HN 0.440 nan 8.360 nan 0.000 0.400 323 I N 3.997 124.609 120.570 0.070 0.000 2.330 323 I HA 0.198 4.368 4.170 -0.001 0.000 0.286 323 I C -0.560 175.563 176.117 0.009 0.000 1.025 323 I CA -0.271 61.042 61.300 0.021 0.000 1.197 323 I CB 0.340 38.343 38.000 0.004 0.000 1.358 323 I HN 0.244 nan 8.210 nan 0.000 0.467 324 L N 5.535 126.763 121.223 0.008 0.000 2.357 324 L HA 0.695 5.034 4.340 -0.001 0.000 0.273 324 L C 0.835 177.694 176.870 -0.020 0.000 1.080 324 L CA -0.373 54.468 54.840 0.001 0.000 0.803 324 L CB 1.296 43.364 42.059 0.015 0.000 1.174 324 L HN 0.562 nan 8.230 nan 0.000 0.443 325 G N 0.119 108.902 108.800 -0.028 0.000 2.887 325 G HA2 0.678 4.637 3.960 -0.001 0.000 0.277 325 G HA3 0.678 4.637 3.960 -0.001 0.000 0.277 325 G C -0.458 174.426 174.900 -0.027 0.000 1.346 325 G CA -0.281 44.793 45.100 -0.042 0.000 1.058 325 G HN 0.741 nan 8.290 nan 0.000 0.535 326 G N -1.279 107.503 108.800 -0.030 0.000 2.671 326 G HA2 0.633 4.593 3.960 -0.001 0.000 0.275 326 G HA3 0.633 4.593 3.960 -0.001 0.000 0.275 326 G C -2.774 172.117 174.900 -0.014 0.000 1.368 326 G CA -1.274 43.816 45.100 -0.017 0.000 1.044 326 G HN 0.471 nan 8.290 nan 0.000 0.543 327 P HA 0.181 nan 4.420 nan 0.000 0.266 327 P C -0.501 176.796 177.300 -0.005 0.000 1.195 327 P CA 0.111 63.210 63.100 -0.001 0.000 0.768 327 P CB 0.584 32.286 31.700 0.004 0.000 0.838 328 R N 2.319 122.816 120.500 -0.004 0.000 2.310 328 R HA 0.363 4.702 4.340 -0.001 0.000 0.324 328 R C 1.387 177.689 176.300 0.004 0.000 0.955 328 R CA -0.130 55.965 56.100 -0.007 0.000 0.830 328 R CB 0.628 30.915 30.300 -0.022 0.000 1.154 328 R HN 0.463 nan 8.270 nan 0.000 0.458 329 E N 2.170 122.375 120.200 0.008 0.000 2.150 329 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 329 E C 0.418 177.025 176.600 0.012 0.000 0.985 329 E CA 1.527 57.933 56.400 0.011 0.000 0.814 329 E CB 0.018 29.724 29.700 0.011 0.000 0.752 329 E HN 0.768 nan 8.360 nan 0.000 0.466 330 S N -0.742 114.963 115.700 0.008 0.000 2.732 330 S HA 0.615 5.084 4.470 -0.001 0.000 0.293 330 S C -1.507 173.088 174.600 -0.009 0.000 1.159 330 S CA -0.816 57.387 58.200 0.006 0.000 0.847 330 S CB 1.835 65.036 63.200 0.001 0.000 1.169 330 S HN 0.157 nan 8.310 nan 0.000 0.501 331 D N 0.934 121.328 120.400 -0.009 0.000 2.252 331 D HA 0.457 5.097 4.640 -0.001 0.000 0.245 331 D C -0.432 175.806 176.300 -0.103 0.000 1.009 331 D CA -0.476 53.496 54.000 -0.047 0.000 0.870 331 D CB 1.164 41.992 40.800 0.048 0.000 1.251 331 D HN 0.454 nan 8.370 nan 0.000 0.460 332 E N 1.599 121.633 120.200 -0.276 0.000 2.408 332 E HA 0.196 4.546 4.350 -0.001 0.000 0.259 332 E C -1.919 174.616 176.600 -0.108 0.000 1.110 332 E CA -1.254 54.990 56.400 -0.260 0.000 0.929 332 E CB 0.202 29.575 29.700 -0.544 0.000 0.971 332 E HN 0.242 nan 8.360 nan 0.000 0.438 333 P HA 0.139 nan 4.420 nan 0.000 0.274 333 P C -0.537 176.828 177.300 0.110 0.000 1.256 333 P CA -0.215 62.905 63.100 0.033 0.000 0.795 333 P CB 0.342 32.090 31.700 0.081 0.000 1.038 334 F N 0.278 120.376 119.950 0.246 0.000 2.395 334 F HA 0.574 5.101 4.527 -0.001 0.000 0.347 334 F C 1.341 177.117 175.800 -0.041 0.000 1.157 334 F CA 0.470 58.474 58.000 0.008 0.000 1.272 334 F CB 0.119 38.918 39.000 -0.334 0.000 1.607 334 F HN 0.544 nan 8.300 nan 0.000 0.571 335 G N 1.028 110.032 108.800 0.341 0.000 2.336 335 G HA2 0.261 4.221 3.960 -0.001 0.000 0.286 335 G HA3 0.261 4.221 3.960 -0.001 0.000 0.286 335 G C -0.999 174.084 174.900 0.306 0.000 1.269 335 G CA -0.888 44.377 45.100 0.276 0.000 0.873 335 G HN 0.418 nan 8.290 nan 0.000 0.494 336 I N -0.525 120.170 120.570 0.210 0.000 2.823 336 I HA 0.704 4.873 4.170 -0.001 0.000 0.290 336 I C 0.354 176.575 176.117 0.173 0.000 1.091 336 I CA -0.018 61.403 61.300 0.202 0.000 1.365 336 I CB 1.539 39.626 38.000 0.145 0.000 1.427 336 I HN 0.846 nan 8.210 nan 0.000 0.583 337 S N 5.607 121.432 115.700 0.209 0.000 2.595 337 S HA 0.734 5.204 4.470 -0.001 0.000 0.281 337 S C -0.834 173.864 174.600 0.163 0.000 1.117 337 S CA -0.854 57.428 58.200 0.137 0.000 0.873 337 S CB 2.129 65.434 63.200 0.175 0.000 1.108 337 S HN 0.850 nan 8.310 nan 0.000 0.477 338 I N 1.844 122.390 120.570 -0.039 0.000 2.499 338 I HA 0.553 4.722 4.170 -0.001 0.000 0.288 338 I C -1.299 174.669 176.117 -0.249 0.000 1.048 338 I CA -0.395 60.895 61.300 -0.017 0.000 1.062 338 I CB 1.311 39.290 38.000 -0.035 0.000 1.238 338 I HN 0.820 nan 8.210 nan 0.000 0.426 339 H N 4.549 123.617 119.070 -0.003 0.000 2.747 339 H HA 0.656 5.212 4.556 -0.001 0.000 0.371 339 H C -1.113 174.207 175.328 -0.013 0.000 1.161 339 H CA -0.859 55.128 56.048 -0.101 0.000 1.167 339 H CB 2.319 31.905 29.762 -0.293 0.000 1.732 339 H HN 0.574 nan 8.280 nan 0.000 0.544 340 S N 0.504 116.256 115.700 0.086 0.000 2.599 340 S HA 0.225 4.695 4.470 -0.001 0.000 0.269 340 S C -0.122 174.514 174.600 0.060 0.000 1.135 340 S CA -0.945 57.296 58.200 0.068 0.000 1.027 340 S CB 1.246 64.460 63.200 0.023 0.000 1.129 340 S HN 0.747 nan 8.310 nan 0.000 0.458 341 T N 0.000 114.602 114.554 0.080 0.000 3.816 341 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 341 T CA 0.000 62.141 62.100 0.068 0.000 1.349 341 T CB 0.000 68.922 68.868 0.090 0.000 0.612 341 T HN 0.000 nan 8.240 nan 0.000 0.658