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 3kc3_1_H DATA FIRST_RESID 44 DATA SEQUENCE PQFHVKSGLQ IKKNAIIDDY KVTSQVLGLG INGKVLQIFN KRTQEKFALK DATA SEQUENCE MLQDCPKARR EVELHWRASQ CPHIVRIVDV YENLYAGRKC LLIVMECLDG DATA SEQUENCE GELFSRIQDR GDQAFTEREA SEIMKSIGEA IQYLHSINIA HRDVKPENLL DATA SEQUENCE YTSKRPNAIL KLTDFGFAKE TTXXXXXXXX XXXPYYVAPE VLGXEKYDKS DATA SEQUENCE CDMWSLGVIM YILLCGYPPF YSNXXXXXSP GMKTRIRMGQ YEFPNPEWSE DATA SEQUENCE VSEEVKMLIR NLLKTEPTQR MTITEFMNHP WIMQSTKVPQ TPLHTSRVLK DATA SEQUENCE EDKERWE 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 44 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.106 177.300 -0.323 0.000 1.155 44 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 44 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 45 Q N 0.351 119.991 119.800 -0.267 0.000 2.368 45 Q HA 0.431 4.771 4.340 -0.001 0.000 0.263 45 Q C -0.588 175.276 176.000 -0.226 0.000 1.009 45 Q CA -0.206 55.383 55.803 -0.357 0.000 0.818 45 Q CB 1.060 29.706 28.738 -0.154 0.000 1.239 45 Q HN 0.377 nan 8.270 nan 0.000 0.464 46 F N -1.447 118.552 119.950 0.081 0.000 2.706 46 F HA 0.289 4.816 4.527 -0.001 0.000 0.313 46 F C 1.241 177.025 175.800 -0.026 0.000 1.096 46 F CA -0.296 57.717 58.000 0.021 0.000 1.219 46 F CB 0.241 39.239 39.000 -0.003 0.000 1.051 46 F HN 0.550 nan 8.300 nan 0.000 0.568 47 H N 0.830 119.950 119.070 0.083 0.000 2.539 47 H HA 0.327 4.883 4.556 -0.001 0.000 0.269 47 H C -0.007 175.357 175.328 0.060 0.000 0.980 47 H CA 0.217 56.329 56.048 0.107 0.000 1.152 47 H CB 0.685 30.496 29.762 0.081 0.000 1.407 47 H HN 0.020 nan 8.280 nan 0.000 0.564 48 V N 2.644 122.624 119.914 0.109 0.000 2.389 48 V HA 0.123 4.243 4.120 -0.001 0.000 0.264 48 V C 0.604 176.742 176.094 0.073 0.000 1.049 48 V CA -0.193 62.156 62.300 0.081 0.000 0.932 48 V CB 1.151 33.004 31.823 0.050 0.000 1.011 48 V HN 0.064 nan 8.190 nan 0.000 0.475 49 K N 2.538 122.986 120.400 0.081 0.000 2.221 49 K HA 0.550 4.870 4.320 -0.001 0.000 0.243 49 K C 0.276 176.951 176.600 0.125 0.000 0.968 49 K CA -0.370 55.962 56.287 0.075 0.000 0.846 49 K CB 2.330 34.846 32.500 0.027 0.000 1.141 49 K HN 0.763 nan 8.250 nan 0.000 0.434 50 S N -0.073 115.726 115.700 0.166 0.000 2.592 50 S HA 0.375 4.845 4.470 -0.001 0.000 0.271 50 S C 0.598 175.416 174.600 0.364 0.000 1.326 50 S CA -0.566 57.763 58.200 0.215 0.000 1.024 50 S CB 1.009 64.331 63.200 0.204 0.000 0.921 50 S HN 0.617 nan 8.310 nan 0.000 0.527 51 G N 0.439 109.371 108.800 0.221 0.000 2.634 51 G HA2 0.414 4.374 3.960 -0.001 0.000 0.255 51 G HA3 0.414 4.374 3.960 -0.001 0.000 0.255 51 G C -0.514 174.302 174.900 -0.141 0.000 1.205 51 G CA -0.804 44.388 45.100 0.152 0.000 0.884 51 G HN 0.891 nan 8.290 nan 0.000 0.549 52 L N -0.075 120.797 121.223 -0.584 0.000 2.313 52 L HA 0.431 4.771 4.340 -0.001 0.000 0.282 52 L C 0.047 176.574 176.870 -0.572 0.000 1.092 52 L CA -0.416 53.735 54.840 -1.148 0.000 0.831 52 L CB 1.423 42.740 42.059 -1.236 0.000 1.159 52 L HN 0.401 nan 8.230 nan 0.000 0.442 53 Q N 5.979 125.471 119.800 -0.514 0.000 2.626 53 Q HA 0.398 4.738 4.340 -0.001 0.000 0.239 53 Q C -0.873 174.941 176.000 -0.308 0.000 1.101 53 Q CA -0.288 55.327 55.803 -0.313 0.000 0.918 53 Q CB -0.053 28.552 28.738 -0.222 0.000 1.151 53 Q HN 0.709 nan 8.270 nan 0.000 0.531 54 I N 2.922 123.324 120.570 -0.280 0.000 2.662 54 I HA -0.037 4.133 4.170 -0.001 0.000 0.285 54 I C 0.609 176.597 176.117 -0.216 0.000 1.161 54 I CA 0.214 61.359 61.300 -0.258 0.000 1.415 54 I CB 0.281 38.169 38.000 -0.187 0.000 1.385 54 I HN 0.255 nan 8.210 nan 0.000 0.552 55 K N 6.699 126.921 120.400 -0.297 0.000 2.270 55 K HA 0.184 4.503 4.320 -0.001 0.000 0.276 55 K C 0.564 177.131 176.600 -0.055 0.000 1.023 55 K CA -0.543 55.604 56.287 -0.232 0.000 0.955 55 K CB 1.288 33.480 32.500 -0.513 0.000 0.975 55 K HN 0.451 nan 8.250 nan 0.000 0.471 56 K N 1.089 121.501 120.400 0.019 0.000 2.399 56 K HA -0.014 4.306 4.320 -0.001 0.000 0.196 56 K C 0.334 176.995 176.600 0.102 0.000 1.117 56 K CA 0.054 56.375 56.287 0.057 0.000 0.965 56 K CB -0.117 32.394 32.500 0.017 0.000 0.983 56 K HN 0.780 nan 8.250 nan 0.000 0.531 57 N N 1.917 120.682 118.700 0.109 0.000 1.960 57 N HA -0.145 4.595 4.740 -0.001 0.000 0.299 57 N C -0.412 175.199 175.510 0.168 0.000 1.267 57 N CA 0.050 53.181 53.050 0.134 0.000 0.802 57 N CB 0.443 39.027 38.487 0.161 0.000 1.031 57 N HN 0.071 nan 8.380 nan 0.000 0.490 58 A N 4.524 127.388 122.820 0.074 0.000 2.450 58 A HA 0.082 4.402 4.320 -0.001 0.000 0.255 58 A C 1.511 179.032 177.584 -0.104 0.000 1.096 58 A CA -0.469 51.572 52.037 0.007 0.000 0.778 58 A CB 0.262 19.265 19.000 0.006 0.000 1.031 58 A HN 0.903 nan 8.150 nan 0.000 0.494 59 I N 2.121 122.515 120.570 -0.295 0.000 2.530 59 I HA -0.244 3.925 4.170 -0.001 0.000 0.257 59 I C 1.446 177.440 176.117 -0.205 0.000 1.179 59 I CA 1.391 62.330 61.300 -0.603 0.000 1.440 59 I CB -0.041 37.532 38.000 -0.711 0.000 1.087 59 I HN 0.787 nan 8.210 nan 0.000 0.440 60 I N 0.230 120.743 120.570 -0.094 0.000 2.493 60 I HA -0.253 3.917 4.170 -0.001 0.000 0.254 60 I C 1.691 177.799 176.117 -0.015 0.000 1.160 60 I CA 0.812 62.100 61.300 -0.021 0.000 1.445 60 I CB -0.683 37.316 38.000 -0.001 0.000 1.086 60 I HN 0.130 nan 8.210 nan 0.000 0.433 61 D N 1.368 121.756 120.400 -0.021 0.000 2.239 61 D HA -0.196 4.444 4.640 -0.001 0.000 0.202 61 D C 1.344 177.620 176.300 -0.041 0.000 0.993 61 D CA 1.382 55.375 54.000 -0.013 0.000 0.874 61 D CB -0.187 40.621 40.800 0.013 0.000 0.922 61 D HN 0.464 nan 8.370 nan 0.000 0.464 62 D N -2.345 118.015 120.400 -0.066 0.000 2.489 62 D HA 0.043 4.683 4.640 -0.001 0.000 0.231 62 D C -0.251 175.780 176.300 -0.448 0.000 1.114 62 D CA 0.012 53.868 54.000 -0.241 0.000 0.842 62 D CB 0.574 41.232 40.800 -0.236 0.000 1.133 62 D HN 0.223 nan 8.370 nan 0.000 0.506 63 Y N 0.882 121.140 120.300 -0.070 0.000 2.421 63 Y HA 0.268 4.818 4.550 -0.000 0.000 0.339 63 Y C 0.143 176.050 175.900 0.011 0.000 0.996 63 Y CA -1.107 56.973 58.100 -0.033 0.000 1.046 63 Y CB 2.061 40.464 38.460 -0.095 0.000 1.226 63 Y HN -0.412 nan 8.280 nan 0.000 0.445 64 K N 2.851 123.381 120.400 0.217 0.000 2.349 64 K HA 0.423 4.743 4.320 -0.001 0.000 0.288 64 K C -1.127 175.610 176.600 0.228 0.000 1.058 64 K CA -0.242 56.161 56.287 0.194 0.000 0.953 64 K CB 0.514 33.130 32.500 0.193 0.000 0.997 64 K HN 0.538 nan 8.250 nan 0.000 0.477 65 V N 5.836 125.838 119.914 0.145 0.000 2.284 65 V HA 0.011 4.131 4.120 -0.001 0.000 0.260 65 V C 0.997 177.163 176.094 0.121 0.000 1.084 65 V CA -0.553 61.813 62.300 0.110 0.000 0.894 65 V CB 0.137 31.984 31.823 0.040 0.000 1.119 65 V HN 1.014 nan 8.190 nan 0.000 0.484 66 T N 1.885 116.546 114.554 0.179 0.000 2.652 66 T HA 0.008 4.358 4.350 -0.001 0.000 0.345 66 T C 1.135 175.894 174.700 0.099 0.000 1.051 66 T CA 0.772 62.972 62.100 0.166 0.000 1.021 66 T CB 0.865 69.886 68.868 0.255 0.000 1.141 66 T HN 0.469 nan 8.240 nan 0.000 0.518 67 S N -1.082 114.672 115.700 0.090 0.000 2.666 67 S HA 0.230 4.699 4.470 -0.001 0.000 0.239 67 S C 0.567 175.200 174.600 0.056 0.000 1.031 67 S CA -0.383 57.854 58.200 0.061 0.000 1.015 67 S CB -0.226 63.006 63.200 0.053 0.000 0.981 67 S HN 0.710 nan 8.310 nan 0.000 0.547 68 Q N 2.782 122.625 119.800 0.072 0.000 2.348 68 Q HA 0.040 4.379 4.340 -0.001 0.000 0.280 68 Q C 0.006 176.034 176.000 0.048 0.000 1.239 68 Q CA -0.130 55.712 55.803 0.064 0.000 0.967 68 Q CB 0.154 28.942 28.738 0.084 0.000 1.307 68 Q HN 0.399 nan 8.270 nan 0.000 0.441 69 V N 1.453 121.393 119.914 0.043 0.000 2.788 69 V HA -0.091 4.028 4.120 -0.001 0.000 0.307 69 V C 0.912 177.034 176.094 0.048 0.000 1.069 69 V CA 0.445 62.769 62.300 0.041 0.000 1.173 69 V CB 0.381 32.229 31.823 0.042 0.000 0.925 69 V HN 0.811 nan 8.190 nan 0.000 0.492 70 L N 2.394 123.645 121.223 0.047 0.000 2.948 70 L HA 0.585 4.925 4.340 -0.001 0.000 0.259 70 L C 0.827 177.736 176.870 0.065 0.000 1.136 70 L CA 0.789 55.660 54.840 0.052 0.000 0.959 70 L CB 1.010 43.091 42.059 0.037 0.000 1.370 70 L HN 1.042 nan 8.230 nan 0.000 0.552 71 G N -0.318 108.522 108.800 0.067 0.000 2.442 71 G HA2 0.380 4.340 3.960 -0.001 0.000 0.296 71 G HA3 0.380 4.340 3.960 -0.001 0.000 0.296 71 G C -0.938 174.004 174.900 0.070 0.000 1.564 71 G CA -0.565 44.580 45.100 0.075 0.000 0.828 71 G HN -0.035 nan 8.290 nan 0.000 0.571 72 L N 0.380 121.650 121.223 0.078 0.000 3.429 72 L HA 0.437 4.777 4.340 -0.001 0.000 0.311 72 L C 1.228 178.141 176.870 0.072 0.000 1.274 72 L CA -0.112 54.772 54.840 0.073 0.000 1.037 72 L CB 0.839 42.950 42.059 0.086 0.000 1.433 72 L HN 0.667 nan 8.230 nan 0.000 0.614 73 G N 0.222 109.066 108.800 0.073 0.000 2.527 73 G HA2 0.488 4.447 3.960 -0.001 0.000 0.248 73 G HA3 0.488 4.447 3.960 -0.001 0.000 0.248 73 G C 0.918 175.857 174.900 0.067 0.000 1.231 73 G CA -0.020 45.130 45.100 0.084 0.000 0.838 73 G HN 0.182 nan 8.290 nan 0.000 0.570 74 I N -0.446 120.169 120.570 0.075 0.000 4.901 74 I HA -0.365 3.804 4.170 -0.001 0.000 0.038 74 I C 0.221 176.325 176.117 -0.022 0.000 0.635 74 I CA 1.657 62.953 61.300 -0.007 0.000 0.244 74 I CB -0.961 36.976 38.000 -0.104 0.000 0.339 74 I HN 0.478 nan 8.210 nan 0.000 0.150 75 N N 2.149 120.831 118.700 -0.031 0.000 2.437 75 N HA 0.424 5.163 4.740 -0.001 0.000 0.259 75 N C 0.490 175.997 175.510 -0.005 0.000 0.983 75 N CA 0.694 53.730 53.050 -0.023 0.000 0.937 75 N CB 1.584 40.048 38.487 -0.039 0.000 1.122 75 N HN 0.961 nan 8.380 nan 0.000 0.499 76 G N 2.458 111.258 108.800 -0.001 0.000 2.629 76 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.313 76 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.313 76 G C -0.451 174.456 174.900 0.012 0.000 1.217 76 G CA 0.977 46.077 45.100 0.001 0.000 0.994 76 G HN 0.800 nan 8.290 nan 0.000 0.549 77 K N -1.437 118.967 120.400 0.006 0.000 2.642 77 K HA 0.622 4.942 4.320 -0.001 0.000 0.290 77 K C -1.567 175.039 176.600 0.009 0.000 1.006 77 K CA -0.686 55.611 56.287 0.018 0.000 0.869 77 K CB 1.626 34.138 32.500 0.020 0.000 1.499 77 K HN 0.998 nan 8.250 nan 0.000 0.403 78 V N 1.965 121.892 119.914 0.022 0.000 2.459 78 V HA 0.496 4.615 4.120 -0.001 0.000 0.295 78 V C -0.187 175.914 176.094 0.012 0.000 1.029 78 V CA -0.812 61.499 62.300 0.019 0.000 0.874 78 V CB 1.250 33.096 31.823 0.039 0.000 0.985 78 V HN 0.574 nan 8.190 nan 0.000 0.438 79 L N 2.800 124.020 121.223 -0.005 0.000 2.303 79 L HA 0.626 4.966 4.340 -0.001 0.000 0.266 79 L C -0.281 176.579 176.870 -0.017 0.000 1.011 79 L CA -0.947 53.891 54.840 -0.003 0.000 0.818 79 L CB 1.772 43.827 42.059 -0.007 0.000 1.326 79 L HN 0.530 nan 8.230 nan 0.000 0.435 80 Q N 1.989 121.782 119.800 -0.011 0.000 2.314 80 Q HA 0.582 4.922 4.340 -0.001 0.000 0.258 80 Q C -0.954 175.005 176.000 -0.068 0.000 0.954 80 Q CA 0.080 55.843 55.803 -0.068 0.000 0.890 80 Q CB 0.957 29.684 28.738 -0.019 0.000 1.210 80 Q HN 0.481 nan 8.270 nan 0.000 0.410 81 I N -0.821 119.637 120.570 -0.186 0.000 3.095 81 I HA 0.658 4.827 4.170 -0.001 0.000 0.310 81 I C -1.483 174.503 176.117 -0.218 0.000 1.196 81 I CA -1.194 60.076 61.300 -0.050 0.000 0.985 81 I CB 1.948 39.956 38.000 0.013 0.000 1.250 81 I HN 0.493 nan 8.210 nan 0.000 0.446 82 F N 1.891 122.004 119.950 0.273 0.000 2.539 82 F HA 0.389 4.916 4.527 -0.000 0.000 0.318 82 F C 0.252 176.188 175.800 0.226 0.000 1.135 82 F CA -0.595 57.561 58.000 0.259 0.000 0.915 82 F CB 1.770 40.856 39.000 0.144 0.000 1.176 82 F HN 0.541 nan 8.300 nan 0.000 0.440 83 N N 4.589 123.503 118.700 0.357 0.000 2.416 83 N HA 0.004 4.743 4.740 -0.001 0.000 0.271 83 N C 0.980 176.481 175.510 -0.015 0.000 1.245 83 N CA 0.287 53.314 53.050 -0.039 0.000 0.940 83 N CB 0.680 39.179 38.487 0.020 0.000 1.175 83 N HN 0.756 nan 8.380 nan 0.000 0.483 84 K N 2.910 123.244 120.400 -0.111 0.000 2.001 84 K HA -0.245 4.075 4.320 -0.001 0.000 0.223 84 K C 1.900 178.479 176.600 -0.034 0.000 1.055 84 K CA 1.791 58.048 56.287 -0.050 0.000 0.965 84 K CB -0.138 32.315 32.500 -0.079 0.000 0.730 84 K HN 0.640 nan 8.250 nan 0.000 0.449 85 R N 0.570 121.029 120.500 -0.067 0.000 2.241 85 R HA -0.086 4.254 4.340 -0.001 0.000 0.224 85 R C 1.535 177.834 176.300 -0.001 0.000 1.101 85 R CA 2.001 58.080 56.100 -0.035 0.000 0.995 85 R CB -0.450 29.823 30.300 -0.046 0.000 0.870 85 R HN 0.415 nan 8.270 nan 0.000 0.463 86 T N -4.726 109.841 114.554 0.021 0.000 3.009 86 T HA 0.102 4.451 4.350 -0.001 0.000 0.267 86 T C 0.848 175.616 174.700 0.113 0.000 0.942 86 T CA 0.370 62.510 62.100 0.067 0.000 0.883 86 T CB 0.382 69.300 68.868 0.084 0.000 1.192 86 T HN 0.263 nan 8.240 nan 0.000 0.524 87 Q N 0.417 120.304 119.800 0.145 0.000 2.402 87 Q HA -0.194 4.145 4.340 -0.001 0.000 0.156 87 Q C -0.071 176.135 176.000 0.342 0.000 0.563 87 Q CA 1.557 57.477 55.803 0.194 0.000 1.312 87 Q CB -2.034 26.768 28.738 0.107 0.000 1.149 87 Q HN 0.827 nan 8.270 nan 0.000 1.029 88 E N 0.918 121.310 120.200 0.320 0.000 2.425 88 E HA 0.116 4.466 4.350 -0.001 0.000 0.258 88 E C -0.684 176.068 176.600 0.253 0.000 1.151 88 E CA 0.072 56.635 56.400 0.271 0.000 0.958 88 E CB 0.513 30.373 29.700 0.266 0.000 0.968 88 E HN 0.178 nan 8.360 nan 0.000 0.451 89 K N 1.940 122.303 120.400 -0.062 0.000 2.201 89 K HA 0.336 4.655 4.320 -0.001 0.000 0.278 89 K C -1.366 174.965 176.600 -0.450 0.000 1.027 89 K CA -0.070 56.024 56.287 -0.322 0.000 0.909 89 K CB 0.470 32.835 32.500 -0.225 0.000 1.062 89 K HN 0.250 nan 8.250 nan 0.000 0.465 90 F N 1.005 120.818 119.950 -0.227 0.000 2.645 90 F HA 0.546 5.072 4.527 -0.001 0.000 0.310 90 F C -0.361 175.354 175.800 -0.142 0.000 1.102 90 F CA -0.895 57.045 58.000 -0.100 0.000 0.952 90 F CB 1.983 40.994 39.000 0.019 0.000 1.326 90 F HN 0.472 nan 8.300 nan 0.000 0.456 91 A N 1.860 124.752 122.820 0.120 0.000 2.320 91 A HA 0.870 5.190 4.320 -0.001 0.000 0.334 91 A C -1.994 175.591 177.584 0.002 0.000 1.147 91 A CA -0.619 51.436 52.037 0.030 0.000 0.820 91 A CB 1.535 20.556 19.000 0.034 0.000 1.218 91 A HN 0.673 nan 8.150 nan 0.000 0.482 92 L N 0.868 122.073 121.223 -0.030 0.000 2.410 92 L HA 0.591 4.930 4.340 -0.001 0.000 0.270 92 L C -0.467 176.382 176.870 -0.034 0.000 0.983 92 L CA -0.268 54.533 54.840 -0.064 0.000 0.822 92 L CB 1.781 43.771 42.059 -0.115 0.000 1.285 92 L HN 0.705 nan 8.230 nan 0.000 0.409 93 K N 5.544 125.930 120.400 -0.024 0.000 2.235 93 K HA 0.530 4.850 4.320 -0.001 0.000 0.266 93 K C -1.067 175.511 176.600 -0.036 0.000 0.980 93 K CA -0.687 55.595 56.287 -0.008 0.000 0.849 93 K CB 1.041 33.563 32.500 0.036 0.000 1.098 93 K HN 0.617 nan 8.250 nan 0.000 0.445 94 M N 6.218 125.787 119.600 -0.053 0.000 2.135 94 M HA 0.252 4.732 4.480 -0.001 0.000 0.345 94 M C -0.622 175.646 176.300 -0.054 0.000 1.340 94 M CA -0.162 55.087 55.300 -0.085 0.000 1.162 94 M CB -0.108 32.415 32.600 -0.130 0.000 1.570 94 M HN 0.456 nan 8.290 nan 0.000 0.454 95 L N 3.007 124.205 121.223 -0.041 0.000 2.346 95 L HA 0.393 4.733 4.340 -0.001 0.000 0.276 95 L C 0.306 177.166 176.870 -0.016 0.000 1.006 95 L CA -0.584 54.243 54.840 -0.022 0.000 0.817 95 L CB 2.225 44.279 42.059 -0.009 0.000 1.272 95 L HN 0.606 nan 8.230 nan 0.000 0.421 96 Q N 2.117 121.913 119.800 -0.007 0.000 2.294 96 Q HA 0.089 4.428 4.340 -0.001 0.000 0.257 96 Q C -0.779 175.225 176.000 0.006 0.000 0.955 96 Q CA -0.539 55.270 55.803 0.010 0.000 0.936 96 Q CB 1.678 30.427 28.738 0.018 0.000 1.188 96 Q HN 0.412 nan 8.270 nan 0.000 0.420 97 D N 1.683 122.089 120.400 0.010 0.000 2.449 97 D HA 0.106 4.745 4.640 -0.001 0.000 0.236 97 D C -0.263 176.039 176.300 0.003 0.000 1.149 97 D CA 0.390 54.393 54.000 0.005 0.000 0.878 97 D CB 0.449 41.254 40.800 0.008 0.000 1.198 97 D HN 0.729 nan 8.370 nan 0.000 0.446 98 C N 1.144 120.443 119.300 -0.001 0.000 2.584 98 C HA 0.160 4.620 4.460 -0.001 0.000 0.273 98 C C -2.327 172.659 174.990 -0.006 0.000 1.206 98 C CA -0.566 58.450 59.018 -0.003 0.000 1.224 98 C CB -0.139 27.598 27.740 -0.005 0.000 1.216 98 C HN 0.445 nan 8.230 nan 0.000 0.488 99 P HA 0.087 nan 4.420 nan 0.000 0.218 99 P C 1.436 178.731 177.300 -0.008 0.000 1.152 99 P CA 1.789 64.885 63.100 -0.006 0.000 0.826 99 P CB 0.015 31.713 31.700 -0.004 0.000 0.790 100 K N -0.009 120.381 120.400 -0.016 0.000 2.103 100 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 100 K C 2.127 178.713 176.600 -0.022 0.000 1.048 100 K CA 1.590 57.860 56.287 -0.027 0.000 0.930 100 K CB -0.671 31.798 32.500 -0.050 0.000 0.716 100 K HN 0.001 nan 8.250 nan 0.000 0.444 101 A N 0.710 123.519 122.820 -0.017 0.000 1.930 101 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 101 A C 1.990 179.575 177.584 0.002 0.000 1.175 101 A CA 1.308 53.339 52.037 -0.009 0.000 0.627 101 A CB -0.280 18.714 19.000 -0.009 0.000 0.815 101 A HN 0.196 nan 8.150 nan 0.000 0.443 102 R N -1.145 119.354 120.500 -0.001 0.000 2.119 102 R HA -0.014 4.325 4.340 -0.001 0.000 0.222 102 R C 2.453 178.760 176.300 0.012 0.000 1.088 102 R CA 1.121 57.221 56.100 0.000 0.000 0.984 102 R CB -0.193 30.104 30.300 -0.005 0.000 0.884 102 R HN 0.608 nan 8.270 nan 0.000 0.447 103 R N 1.236 121.746 120.500 0.017 0.000 2.080 103 R HA -0.207 4.132 4.340 -0.001 0.000 0.236 103 R C 2.093 178.425 176.300 0.054 0.000 1.137 103 R CA 2.116 58.235 56.100 0.032 0.000 0.943 103 R CB -0.193 30.122 30.300 0.025 0.000 0.846 103 R HN 0.213 nan 8.270 nan 0.000 0.431 104 E N -0.186 120.045 120.200 0.051 0.000 2.049 104 E HA -0.199 4.150 4.350 -0.001 0.000 0.198 104 E C 1.846 178.507 176.600 0.101 0.000 1.007 104 E CA 2.036 58.490 56.400 0.090 0.000 0.809 104 E CB -0.007 29.737 29.700 0.073 0.000 0.749 104 E HN 0.286 nan 8.360 nan 0.000 0.450 105 V N 1.161 121.116 119.914 0.068 0.000 2.295 105 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 105 V C 2.484 178.628 176.094 0.083 0.000 1.049 105 V CA 2.097 64.430 62.300 0.056 0.000 1.024 105 V CB -0.720 31.108 31.823 0.009 0.000 0.648 105 V HN 0.286 nan 8.190 nan 0.000 0.447 106 E N 0.579 120.821 120.200 0.070 0.000 2.058 106 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 106 E C 2.017 178.692 176.600 0.124 0.000 0.997 106 E CA 1.686 58.143 56.400 0.095 0.000 0.801 106 E CB -0.395 29.341 29.700 0.059 0.000 0.746 106 E HN 0.571 nan 8.360 nan 0.000 0.450 107 L N -1.122 120.153 121.223 0.086 0.000 2.095 107 L HA -0.060 4.279 4.340 -0.001 0.000 0.204 107 L C 2.615 179.424 176.870 -0.102 0.000 1.080 107 L CA 1.286 56.163 54.840 0.061 0.000 0.759 107 L CB -0.644 41.496 42.059 0.134 0.000 0.914 107 L HN 0.307 nan 8.230 nan 0.000 0.439 108 H N -0.495 118.334 119.070 -0.402 0.000 2.387 108 H HA -0.267 4.289 4.556 -0.001 0.000 0.299 108 H C 2.233 177.375 175.328 -0.311 0.000 1.090 108 H CA 1.551 57.124 56.048 -0.791 0.000 1.332 108 H CB 0.031 29.440 29.762 -0.588 0.000 1.386 108 H HN 0.437 nan 8.280 nan 0.000 0.516 109 W N 2.207 123.438 121.300 -0.115 0.000 2.358 109 W HA -0.182 4.477 4.660 -0.001 0.000 0.303 109 W C 1.867 178.376 176.519 -0.017 0.000 1.208 109 W CA 1.216 58.506 57.345 -0.092 0.000 1.274 109 W CB -0.168 29.244 29.460 -0.081 0.000 1.138 109 W HN 0.235 nan 8.180 nan 0.000 0.515 110 R N 0.374 120.882 120.500 0.014 0.000 2.073 110 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 110 R C 2.473 178.788 176.300 0.025 0.000 1.134 110 R CA 1.754 57.846 56.100 -0.013 0.000 0.952 110 R CB -1.185 29.162 30.300 0.079 0.000 0.850 110 R HN 0.163 nan 8.270 nan 0.000 0.433 111 A N 1.346 124.185 122.820 0.033 0.000 1.978 111 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 111 A C 2.212 179.839 177.584 0.071 0.000 1.170 111 A CA 1.917 54.048 52.037 0.158 0.000 0.636 111 A CB -0.476 18.517 19.000 -0.013 0.000 0.810 111 A HN 0.454 nan 8.150 nan 0.000 0.448 112 S N -0.444 115.189 115.700 -0.111 0.000 2.522 112 S HA -0.166 4.303 4.470 -0.001 0.000 0.227 112 S C 1.902 176.344 174.600 -0.265 0.000 0.986 112 S CA 1.051 59.162 58.200 -0.149 0.000 0.929 112 S CB -0.392 62.694 63.200 -0.189 0.000 0.769 112 S HN 0.729 nan 8.310 nan 0.000 0.529 113 Q N 0.852 120.450 119.800 -0.337 0.000 2.077 113 Q HA -0.173 4.166 4.340 -0.001 0.000 0.206 113 Q C 1.185 176.902 176.000 -0.472 0.000 0.989 113 Q CA 1.569 57.141 55.803 -0.385 0.000 0.853 113 Q CB -0.981 27.569 28.738 -0.314 0.000 0.907 113 Q HN 0.636 nan 8.270 nan 0.000 0.418 114 C N 2.491 121.396 119.300 -0.658 0.000 2.611 114 C HA 0.093 4.553 4.460 -0.001 0.000 0.416 114 C C -1.018 173.794 174.990 -0.298 0.000 1.366 114 C CA -1.136 57.539 59.018 -0.571 0.000 1.761 114 C CB 0.529 28.008 27.740 -0.435 0.000 2.619 114 C HN 0.573 nan 8.230 nan 0.000 0.606 115 P HA -0.052 nan 4.420 nan 0.000 0.237 115 P C 0.509 177.590 177.300 -0.365 0.000 1.178 115 P CA 1.434 64.343 63.100 -0.318 0.000 0.766 115 P CB -0.114 31.353 31.700 -0.389 0.000 0.876 116 H N -0.789 118.236 119.070 -0.074 0.000 2.542 116 H HA 0.388 4.944 4.556 -0.001 0.000 0.283 116 H C 0.581 175.896 175.328 -0.021 0.000 1.059 116 H CA -0.248 55.771 56.048 -0.049 0.000 1.162 116 H CB 0.485 30.220 29.762 -0.045 0.000 1.539 116 H HN 0.210 nan 8.280 nan 0.000 0.543 117 I N 0.816 121.436 120.570 0.084 0.000 2.465 117 I HA 0.066 4.236 4.170 -0.001 0.000 0.291 117 I C 0.141 176.342 176.117 0.141 0.000 1.014 117 I CA -0.990 60.396 61.300 0.143 0.000 1.093 117 I CB 3.253 41.374 38.000 0.201 0.000 1.267 117 I HN -0.206 nan 8.210 nan 0.000 0.431 118 V N 7.524 127.558 119.914 0.199 0.000 2.583 118 V HA -0.041 4.079 4.120 -0.001 0.000 0.302 118 V C 0.685 176.929 176.094 0.250 0.000 1.033 118 V CA 0.442 62.870 62.300 0.213 0.000 1.194 118 V CB 0.169 32.134 31.823 0.236 0.000 0.879 118 V HN 0.729 nan 8.190 nan 0.000 0.482 119 R N 5.563 126.125 120.500 0.104 0.000 2.491 119 R HA 0.367 4.707 4.340 -0.001 0.000 0.283 119 R C -0.232 176.070 176.300 0.004 0.000 1.072 119 R CA -0.296 55.820 56.100 0.027 0.000 1.048 119 R CB 0.478 30.785 30.300 0.011 0.000 0.983 119 R HN 0.798 nan 8.270 nan 0.000 0.450 120 I N 4.948 125.475 120.570 -0.073 0.000 2.312 120 I HA 0.039 4.209 4.170 -0.001 0.000 0.290 120 I C 0.915 177.107 176.117 0.124 0.000 1.008 120 I CA -0.334 60.941 61.300 -0.042 0.000 1.226 120 I CB 1.811 39.748 38.000 -0.106 0.000 1.371 120 I HN 0.565 nan 8.210 nan 0.000 0.468 121 V N 4.910 124.893 119.914 0.116 0.000 2.500 121 V HA 0.067 4.187 4.120 -0.001 0.000 0.243 121 V C 0.237 176.377 176.094 0.075 0.000 1.039 121 V CA 1.368 63.750 62.300 0.135 0.000 1.053 121 V CB -0.228 31.688 31.823 0.155 0.000 0.695 121 V HN 0.715 nan 8.190 nan 0.000 0.463 122 D N -1.536 118.863 120.400 -0.003 0.000 2.803 122 D HA 0.387 5.027 4.640 -0.001 0.000 0.218 122 D C -1.371 174.827 176.300 -0.168 0.000 1.245 122 D CA -0.126 53.790 54.000 -0.141 0.000 0.821 122 D CB 3.131 43.805 40.800 -0.209 0.000 1.626 122 D HN -0.117 nan 8.370 nan 0.000 0.487 123 V N 2.489 122.233 119.914 -0.284 0.000 2.384 123 V HA 0.363 4.483 4.120 -0.001 0.000 0.287 123 V C -0.763 175.142 176.094 -0.315 0.000 1.020 123 V CA -0.584 61.587 62.300 -0.215 0.000 0.850 123 V CB 0.603 32.302 31.823 -0.207 0.000 0.987 123 V HN 0.390 nan 8.190 nan 0.000 0.436 124 Y N 2.127 122.370 120.300 -0.095 0.000 2.361 124 Y HA 0.477 5.027 4.550 -0.001 0.000 0.332 124 Y C 0.519 176.383 175.900 -0.060 0.000 1.101 124 Y CA -0.590 57.468 58.100 -0.070 0.000 1.137 124 Y CB 1.542 39.967 38.460 -0.059 0.000 1.207 124 Y HN 0.608 nan 8.280 nan 0.000 0.463 125 E N 3.444 123.704 120.200 0.102 0.000 2.102 125 E HA 0.318 4.668 4.350 -0.001 0.000 0.263 125 E C -1.263 175.384 176.600 0.080 0.000 0.894 125 E CA -0.236 56.200 56.400 0.060 0.000 0.746 125 E CB 0.323 30.031 29.700 0.014 0.000 1.129 125 E HN 0.797 nan 8.360 nan 0.000 0.416 126 N N 2.960 121.704 118.700 0.075 0.000 2.545 126 N HA 0.426 5.165 4.740 -0.001 0.000 0.289 126 N C -1.598 173.957 175.510 0.075 0.000 1.279 126 N CA -0.878 52.215 53.050 0.071 0.000 0.824 126 N CB 1.317 39.839 38.487 0.057 0.000 1.395 126 N HN 0.228 nan 8.380 nan 0.000 0.526 127 L N 2.050 123.322 121.223 0.082 0.000 2.298 127 L HA 0.383 4.723 4.340 -0.001 0.000 0.284 127 L C -1.614 175.334 176.870 0.130 0.000 1.013 127 L CA -0.519 54.370 54.840 0.081 0.000 0.824 127 L CB 0.270 42.355 42.059 0.043 0.000 1.221 127 L HN 0.491 nan 8.230 nan 0.000 0.418 128 Y N 5.111 125.410 120.300 -0.002 0.000 2.326 128 Y HA 0.556 5.106 4.550 -0.001 0.000 0.331 128 Y C 0.703 176.602 175.900 -0.002 0.000 0.962 128 Y CA -0.648 57.450 58.100 -0.003 0.000 1.167 128 Y CB 1.441 39.898 38.460 -0.004 0.000 1.148 128 Y HN 0.824 nan 8.280 nan 0.000 0.463 129 A N 4.354 126.841 122.820 -0.556 0.000 2.511 129 A HA -0.024 4.296 4.320 -0.001 0.000 0.297 129 A C 1.747 179.231 177.584 -0.168 0.000 1.476 129 A CA 1.813 53.609 52.037 -0.401 0.000 0.757 129 A CB -2.015 16.661 19.000 -0.541 0.000 1.072 129 A HN 2.415 nan 8.150 nan 0.000 0.413 130 G N -1.752 106.992 108.800 -0.093 0.000 2.328 130 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.256 130 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.256 130 G C 0.389 175.285 174.900 -0.006 0.000 1.014 130 G CA 1.252 46.328 45.100 -0.040 0.000 0.620 130 G HN 1.229 nan 8.290 nan 0.000 0.530 131 R N 0.982 121.490 120.500 0.012 0.000 2.410 131 R HA 0.547 4.886 4.340 -0.001 0.000 0.288 131 R C 0.610 176.949 176.300 0.066 0.000 1.051 131 R CA -0.501 55.625 56.100 0.043 0.000 1.021 131 R CB 0.592 30.928 30.300 0.060 0.000 1.032 131 R HN 0.067 nan 8.270 nan 0.000 0.481 132 K N 1.889 122.317 120.400 0.047 0.000 2.401 132 K HA 0.122 4.441 4.320 -0.001 0.000 0.278 132 K C -0.796 175.835 176.600 0.052 0.000 1.018 132 K CA 0.227 56.540 56.287 0.044 0.000 0.981 132 K CB 0.616 33.132 32.500 0.026 0.000 0.933 132 K HN 0.572 nan 8.250 nan 0.000 0.477 133 C N 4.164 123.495 119.300 0.052 0.000 2.551 133 C HA 0.389 4.849 4.460 -0.001 0.000 0.332 133 C C -0.429 174.574 174.990 0.022 0.000 1.139 133 C CA -0.967 58.074 59.018 0.038 0.000 1.328 133 C CB 0.709 28.477 27.740 0.048 0.000 1.903 133 C HN 0.691 nan 8.230 nan 0.000 0.459 134 L N 4.343 125.570 121.223 0.007 0.000 2.265 134 L HA 0.549 4.889 4.340 -0.001 0.000 0.288 134 L C -0.401 176.467 176.870 -0.003 0.000 1.058 134 L CA 0.013 54.855 54.840 0.004 0.000 0.809 134 L CB 0.402 42.458 42.059 -0.005 0.000 1.179 134 L HN 0.461 nan 8.230 nan 0.000 0.429 135 L N 5.558 126.791 121.223 0.017 0.000 2.298 135 L HA 0.528 4.867 4.340 -0.001 0.000 0.284 135 L C -0.372 176.508 176.870 0.016 0.000 1.013 135 L CA -0.450 54.388 54.840 -0.004 0.000 0.824 135 L CB 1.590 43.631 42.059 -0.031 0.000 1.221 135 L HN 0.533 nan 8.230 nan 0.000 0.418 136 I N 4.104 124.664 120.570 -0.017 0.000 2.312 136 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 136 I C -0.112 175.978 176.117 -0.044 0.000 1.008 136 I CA -0.649 60.637 61.300 -0.023 0.000 1.226 136 I CB 1.800 39.791 38.000 -0.015 0.000 1.371 136 I HN 0.248 nan 8.210 nan 0.000 0.468 137 V N 7.814 127.693 119.914 -0.058 0.000 2.353 137 V HA 0.312 4.432 4.120 -0.001 0.000 0.264 137 V C 0.387 176.487 176.094 0.010 0.000 1.049 137 V CA -0.173 62.069 62.300 -0.096 0.000 0.896 137 V CB 0.793 32.462 31.823 -0.256 0.000 1.025 137 V HN 0.689 nan 8.190 nan 0.000 0.475 138 M N 3.581 123.220 119.600 0.065 0.000 2.528 138 M HA 0.414 4.894 4.480 -0.001 0.000 0.318 138 M C 0.568 177.009 176.300 0.235 0.000 1.195 138 M CA -0.518 54.851 55.300 0.115 0.000 1.000 138 M CB 1.372 34.031 32.600 0.099 0.000 1.615 138 M HN 0.786 nan 8.290 nan 0.000 0.469 139 E N 0.367 120.684 120.200 0.196 0.000 2.467 139 E HA -0.025 4.324 4.350 -0.001 0.000 0.264 139 E C -1.003 175.593 176.600 -0.008 0.000 1.020 139 E CA -0.397 56.051 56.400 0.080 0.000 0.945 139 E CB 0.657 30.375 29.700 0.029 0.000 0.942 139 E HN 0.618 nan 8.360 nan 0.000 0.449 140 C N 4.677 123.883 119.300 -0.156 0.000 2.347 140 C HA 0.397 4.856 4.460 -0.001 0.000 0.353 140 C C -0.268 174.682 174.990 -0.066 0.000 1.273 140 C CA -0.567 58.387 59.018 -0.106 0.000 1.861 140 C CB -1.256 26.379 27.740 -0.174 0.000 2.420 140 C HN 0.675 nan 8.230 nan 0.000 0.542 141 L N 6.995 128.210 121.223 -0.014 0.000 2.301 141 L HA 0.367 4.707 4.340 -0.001 0.000 0.278 141 L C 0.342 177.227 176.870 0.025 0.000 1.022 141 L CA -0.001 54.846 54.840 0.011 0.000 0.854 141 L CB 1.055 43.132 42.059 0.029 0.000 1.226 141 L HN 0.750 nan 8.230 nan 0.000 0.429 142 D N 0.366 120.780 120.400 0.024 0.000 2.369 142 D HA 0.023 4.663 4.640 -0.001 0.000 0.211 142 D C 1.631 177.965 176.300 0.056 0.000 1.077 142 D CA 0.078 54.099 54.000 0.034 0.000 0.842 142 D CB 0.429 41.240 40.800 0.018 0.000 0.947 142 D HN 0.430 nan 8.370 nan 0.000 0.509 143 G N 0.020 108.869 108.800 0.082 0.000 2.559 143 G HA2 0.334 4.293 3.960 -0.001 0.000 0.216 143 G HA3 0.334 4.293 3.960 -0.001 0.000 0.216 143 G C 0.972 175.951 174.900 0.132 0.000 1.126 143 G CA 0.147 45.314 45.100 0.112 0.000 0.778 143 G HN 0.744 nan 8.290 nan 0.000 0.543 144 G N -0.419 108.452 108.800 0.119 0.000 2.712 144 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.686 144 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.686 144 G C -0.323 174.654 174.900 0.128 0.000 1.321 144 G CA -0.482 44.685 45.100 0.111 0.000 0.813 144 G HN 0.459 nan 8.290 nan 0.000 0.599 145 E N 0.093 120.334 120.200 0.069 0.000 2.467 145 E HA 0.136 4.486 4.350 -0.001 0.000 0.264 145 E C 1.700 178.346 176.600 0.077 0.000 1.020 145 E CA 0.022 56.428 56.400 0.010 0.000 0.945 145 E CB 0.786 30.453 29.700 -0.054 0.000 0.942 145 E HN 0.655 nan 8.360 nan 0.000 0.449 146 L N 2.936 124.156 121.223 -0.005 0.000 1.997 146 L HA -0.254 4.086 4.340 -0.001 0.000 0.216 146 L C 1.788 178.808 176.870 0.251 0.000 1.074 146 L CA 1.888 56.792 54.840 0.107 0.000 0.763 146 L CB -0.383 41.586 42.059 -0.150 0.000 0.890 146 L HN 0.663 nan 8.230 nan 0.000 0.434 147 F N -1.542 118.404 119.950 -0.008 0.000 2.407 147 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 147 F C 2.326 178.095 175.800 -0.052 0.000 1.097 147 F CA 0.299 58.263 58.000 -0.059 0.000 1.422 147 F CB -0.212 38.740 39.000 -0.081 0.000 1.067 147 F HN 0.153 nan 8.300 nan 0.000 0.539 148 S N 0.347 116.147 115.700 0.167 0.000 2.329 148 S HA -0.188 4.281 4.470 -0.001 0.000 0.215 148 S C 1.843 176.485 174.600 0.069 0.000 1.031 148 S CA 0.822 59.083 58.200 0.101 0.000 0.985 148 S CB -0.379 62.878 63.200 0.096 0.000 0.917 148 S HN 0.155 nan 8.310 nan 0.000 0.441 149 R N 1.092 121.639 120.500 0.078 0.000 2.185 149 R HA 0.009 4.348 4.340 -0.001 0.000 0.247 149 R C 1.837 178.128 176.300 -0.016 0.000 1.159 149 R CA 1.187 57.291 56.100 0.007 0.000 0.988 149 R CB -0.576 29.693 30.300 -0.052 0.000 0.871 149 R HN 0.472 nan 8.270 nan 0.000 0.458 150 I N 0.084 120.663 120.570 0.015 0.000 2.480 150 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 150 I C 2.354 178.403 176.117 -0.114 0.000 1.124 150 I CA 0.999 62.242 61.300 -0.095 0.000 1.444 150 I CB -0.237 37.636 38.000 -0.212 0.000 1.098 150 I HN 0.351 nan 8.210 nan 0.000 0.428 151 Q N 1.114 120.879 119.800 -0.058 0.000 2.083 151 Q HA -0.186 4.154 4.340 -0.001 0.000 0.198 151 Q C 0.142 176.126 176.000 -0.027 0.000 0.969 151 Q CA 1.559 57.329 55.803 -0.055 0.000 0.838 151 Q CB -0.702 28.022 28.738 -0.023 0.000 0.900 151 Q HN 0.554 nan 8.270 nan 0.000 0.436 152 D N 0.348 120.744 120.400 -0.007 0.000 3.060 152 D HA 0.110 4.749 4.640 -0.001 0.000 0.245 152 D C 0.351 176.644 176.300 -0.012 0.000 1.274 152 D CA -0.362 53.636 54.000 -0.003 0.000 0.864 152 D CB 0.243 41.050 40.800 0.012 0.000 1.073 152 D HN -0.025 nan 8.370 nan 0.000 0.473 153 R N 1.036 121.524 120.500 -0.020 0.000 2.526 153 R HA 0.092 4.432 4.340 -0.001 0.000 0.223 153 R C 1.685 177.983 176.300 -0.003 0.000 1.250 153 R CA 0.516 56.610 56.100 -0.010 0.000 1.227 153 R CB -0.942 29.362 30.300 0.006 0.000 1.109 153 R HN 0.553 nan 8.270 nan 0.000 0.499 154 G N 1.561 110.357 108.800 -0.006 0.000 2.999 154 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.335 154 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.335 154 G C 0.168 175.067 174.900 -0.003 0.000 1.346 154 G CA 1.139 46.236 45.100 -0.004 0.000 1.351 154 G HN 0.445 nan 8.290 nan 0.000 0.902 155 D N 1.565 121.965 120.400 -0.001 0.000 2.376 155 D HA 0.365 5.005 4.640 -0.001 0.000 0.278 155 D C 0.962 177.267 176.300 0.009 0.000 1.384 155 D CA 0.280 54.281 54.000 0.001 0.000 1.033 155 D CB 0.511 41.311 40.800 -0.000 0.000 1.102 155 D HN 0.273 nan 8.370 nan 0.000 0.530 156 Q N 2.155 121.956 119.800 0.002 0.000 2.667 156 Q HA 0.170 4.510 4.340 -0.001 0.000 0.185 156 Q C -0.799 175.210 176.000 0.015 0.000 1.117 156 Q CA 0.026 55.831 55.803 0.004 0.000 0.937 156 Q CB -0.514 28.217 28.738 -0.012 0.000 1.710 156 Q HN 0.423 nan 8.270 nan 0.000 0.447 157 A N 2.228 125.076 122.820 0.046 0.000 3.474 157 A HA 0.255 4.574 4.320 -0.001 0.000 0.251 157 A C -1.175 176.463 177.584 0.091 0.000 1.062 157 A CA -0.662 51.400 52.037 0.042 0.000 0.945 157 A CB -0.181 18.822 19.000 0.006 0.000 1.296 157 A HN 0.352 nan 8.150 nan 0.000 0.592 158 F N 3.197 123.121 119.950 -0.043 0.000 2.434 158 F HA 0.442 4.969 4.527 -0.001 0.000 0.358 158 F C 0.970 176.747 175.800 -0.038 0.000 1.136 158 F CA 0.206 58.183 58.000 -0.038 0.000 1.157 158 F CB 0.703 39.678 39.000 -0.040 0.000 1.167 158 F HN 0.389 nan 8.300 nan 0.000 0.539 159 T N 1.327 115.637 114.554 -0.407 0.000 2.909 159 T HA 0.195 4.545 4.350 -0.001 0.000 0.286 159 T C 1.194 175.635 174.700 -0.431 0.000 1.002 159 T CA -0.584 61.325 62.100 -0.318 0.000 1.074 159 T CB 1.541 70.278 68.868 -0.218 0.000 0.984 159 T HN 0.759 nan 8.240 nan 0.000 0.495 160 E N 1.095 121.170 120.200 -0.208 0.000 2.200 160 E HA -0.368 3.981 4.350 -0.001 0.000 0.211 160 E C 2.144 178.658 176.600 -0.142 0.000 1.048 160 E CA 1.879 58.226 56.400 -0.087 0.000 0.851 160 E CB -0.057 29.660 29.700 0.029 0.000 0.747 160 E HN 0.727 nan 8.360 nan 0.000 0.462 161 R N 0.386 120.761 120.500 -0.210 0.000 2.066 161 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 161 R C 2.147 178.262 176.300 -0.309 0.000 1.131 161 R CA 1.950 57.893 56.100 -0.262 0.000 0.955 161 R CB -0.064 30.114 30.300 -0.203 0.000 0.851 161 R HN 0.243 nan 8.270 nan 0.000 0.432 162 E N -0.066 119.918 120.200 -0.359 0.000 2.118 162 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 162 E C 1.954 178.385 176.600 -0.282 0.000 0.992 162 E CA 1.178 57.374 56.400 -0.341 0.000 0.804 162 E CB -0.163 29.264 29.700 -0.454 0.000 0.741 162 E HN 0.511 nan 8.360 nan 0.000 0.458 163 A N 0.906 123.501 122.820 -0.375 0.000 1.883 163 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 163 A C 2.282 179.846 177.584 -0.034 0.000 1.186 163 A CA 1.916 53.947 52.037 -0.009 0.000 0.624 163 A CB -0.737 18.340 19.000 0.127 0.000 0.822 163 A HN 0.238 nan 8.150 nan 0.000 0.444 164 S N -0.665 114.790 115.700 -0.409 0.000 2.368 164 S HA -0.200 4.269 4.470 -0.001 0.000 0.225 164 S C 1.905 176.257 174.600 -0.413 0.000 1.030 164 S CA 1.731 59.396 58.200 -0.891 0.000 0.999 164 S CB -0.360 62.022 63.200 -1.364 0.000 0.844 164 S HN 0.658 nan 8.310 nan 0.000 0.459 165 E N 0.332 120.368 120.200 -0.274 0.000 2.077 165 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 165 E C 2.021 178.577 176.600 -0.074 0.000 0.989 165 E CA 1.501 57.809 56.400 -0.153 0.000 0.800 165 E CB -0.246 29.388 29.700 -0.111 0.000 0.746 165 E HN 0.548 nan 8.360 nan 0.000 0.452 166 I N 0.538 121.103 120.570 -0.008 0.000 2.163 166 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 166 I C 2.431 178.560 176.117 0.021 0.000 1.085 166 I CA 0.907 62.233 61.300 0.044 0.000 1.347 166 I CB -0.127 37.973 38.000 0.167 0.000 1.044 166 I HN 0.198 nan 8.210 nan 0.000 0.408 167 M N 0.086 119.732 119.600 0.077 0.000 2.229 167 M HA -0.194 4.286 4.480 -0.001 0.000 0.264 167 M C 2.299 178.704 176.300 0.174 0.000 1.063 167 M CA 1.565 56.980 55.300 0.191 0.000 1.114 167 M CB -0.912 31.915 32.600 0.378 0.000 1.387 167 M HN 0.200 nan 8.290 nan 0.000 0.420 168 K N 0.274 120.696 120.400 0.036 0.000 2.057 168 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 168 K C 2.072 178.647 176.600 -0.042 0.000 1.050 168 K CA 1.900 58.198 56.287 0.018 0.000 0.935 168 K CB 0.069 32.527 32.500 -0.070 0.000 0.715 168 K HN 0.353 nan 8.250 nan 0.000 0.439 169 S N 0.993 116.591 115.700 -0.171 0.000 2.368 169 S HA -0.147 4.323 4.470 -0.001 0.000 0.225 169 S C 2.038 176.419 174.600 -0.365 0.000 1.030 169 S CA 1.279 59.188 58.200 -0.485 0.000 0.999 169 S CB -0.705 62.109 63.200 -0.644 0.000 0.844 169 S HN 0.357 nan 8.310 nan 0.000 0.459 170 I N 2.605 123.065 120.570 -0.183 0.000 2.361 170 I HA -0.072 4.097 4.170 -0.001 0.000 0.251 170 I C 2.882 178.944 176.117 -0.092 0.000 1.133 170 I CA 0.987 62.202 61.300 -0.142 0.000 1.413 170 I CB -1.252 36.683 38.000 -0.109 0.000 1.073 170 I HN 0.464 nan 8.210 nan 0.000 0.424 171 G N 1.006 109.816 108.800 0.017 0.000 2.514 171 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 171 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 171 G C 1.489 176.421 174.900 0.054 0.000 1.198 171 G CA 0.876 46.040 45.100 0.107 0.000 0.780 171 G HN 0.449 nan 8.290 nan 0.000 0.565 172 E N 0.732 120.965 120.200 0.056 0.000 2.097 172 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 172 E C 2.942 179.608 176.600 0.111 0.000 1.000 172 E CA 0.901 57.366 56.400 0.109 0.000 0.804 172 E CB -0.276 29.536 29.700 0.186 0.000 0.740 172 E HN 0.434 nan 8.360 nan 0.000 0.454 173 A N 1.501 124.358 122.820 0.062 0.000 1.902 173 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 173 A C 2.148 179.741 177.584 0.014 0.000 1.181 173 A CA 1.162 53.243 52.037 0.074 0.000 0.623 173 A CB -0.353 18.654 19.000 0.011 0.000 0.818 173 A HN 0.106 nan 8.150 nan 0.000 0.443 174 I N 0.040 120.547 120.570 -0.106 0.000 2.439 174 I HA -0.205 3.964 4.170 -0.001 0.000 0.251 174 I C 2.537 178.467 176.117 -0.311 0.000 1.139 174 I CA 1.642 62.769 61.300 -0.289 0.000 1.438 174 I CB -1.520 36.256 38.000 -0.374 0.000 1.085 174 I HN 0.597 nan 8.210 nan 0.000 0.427 175 Q N 0.091 119.844 119.800 -0.079 0.000 2.119 175 Q HA -0.260 4.080 4.340 -0.001 0.000 0.201 175 Q C 2.433 178.492 176.000 0.099 0.000 0.972 175 Q CA 1.623 57.441 55.803 0.026 0.000 0.847 175 Q CB -0.237 28.563 28.738 0.103 0.000 0.903 175 Q HN 0.476 nan 8.270 nan 0.000 0.433 176 Y N 0.885 121.202 120.300 0.028 0.000 2.133 176 Y HA -0.198 4.352 4.550 -0.000 0.000 0.287 176 Y C 1.883 177.834 175.900 0.085 0.000 1.134 176 Y CA 1.516 59.653 58.100 0.063 0.000 1.133 176 Y CB -0.318 38.178 38.460 0.060 0.000 0.987 176 Y HN 0.082 nan 8.280 nan 0.000 0.502 177 L N -0.475 120.818 121.223 0.118 0.000 1.991 177 L HA -0.401 3.939 4.340 -0.001 0.000 0.221 177 L C 2.454 179.405 176.870 0.136 0.000 1.079 177 L CA 2.399 57.308 54.840 0.115 0.000 0.778 177 L CB -1.188 40.970 42.059 0.165 0.000 0.893 177 L HN 0.431 nan 8.230 nan 0.000 0.437 178 H N -0.947 118.140 119.070 0.028 0.000 2.421 178 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 178 H C 2.452 177.766 175.328 -0.022 0.000 1.087 178 H CA 1.049 57.105 56.048 0.014 0.000 1.330 178 H CB 0.081 29.862 29.762 0.032 0.000 1.388 178 H HN 0.449 nan 8.280 nan 0.000 0.526 179 S N 1.245 116.980 115.700 0.059 0.000 2.555 179 S HA -0.059 4.411 4.470 -0.001 0.000 0.230 179 S C 1.555 176.102 174.600 -0.088 0.000 0.978 179 S CA 0.666 58.860 58.200 -0.010 0.000 0.934 179 S CB -0.493 62.693 63.200 -0.023 0.000 0.766 179 S HN 0.601 nan 8.310 nan 0.000 0.533 180 I N -2.239 118.253 120.570 -0.131 0.000 3.856 180 I HA 0.459 4.629 4.170 -0.001 0.000 0.330 180 I C -0.687 175.411 176.117 -0.032 0.000 1.546 180 I CA -0.672 60.553 61.300 -0.124 0.000 1.132 180 I CB -0.983 36.871 38.000 -0.243 0.000 1.157 180 I HN 0.037 nan 8.210 nan 0.000 0.440 181 N N 1.791 120.495 118.700 0.006 0.000 2.758 181 N HA -0.143 4.596 4.740 -0.001 0.000 0.248 181 N C -0.820 174.723 175.510 0.054 0.000 1.076 181 N CA 0.852 53.916 53.050 0.023 0.000 0.696 181 N CB -1.450 37.041 38.487 0.008 0.000 0.979 181 N HN 0.575 nan 8.380 nan 0.000 0.550 182 I N -0.330 120.304 120.570 0.106 0.000 2.474 182 I HA 0.676 4.846 4.170 -0.001 0.000 0.294 182 I C 0.162 176.412 176.117 0.221 0.000 1.005 182 I CA -1.093 60.299 61.300 0.154 0.000 1.113 182 I CB 1.906 40.027 38.000 0.201 0.000 1.289 182 I HN 0.145 nan 8.210 nan 0.000 0.436 183 A N 4.152 127.076 122.820 0.174 0.000 2.303 183 A HA 0.329 4.648 4.320 -0.001 0.000 0.320 183 A C 0.496 178.195 177.584 0.192 0.000 1.192 183 A CA -0.451 51.706 52.037 0.200 0.000 0.821 183 A CB 0.464 19.515 19.000 0.086 0.000 1.188 183 A HN 0.919 nan 8.150 nan 0.000 0.492 184 H N 2.396 121.513 119.070 0.078 0.000 2.333 184 H HA -0.059 4.497 4.556 -0.001 0.000 0.302 184 H C 0.732 176.042 175.328 -0.031 0.000 1.075 184 H CA 1.966 57.976 56.048 -0.063 0.000 1.348 184 H CB 0.118 29.765 29.762 -0.192 0.000 1.393 184 H HN 0.931 nan 8.280 nan 0.000 0.509 185 R N -0.447 120.151 120.500 0.165 0.000 3.977 185 R HA -0.196 4.144 4.340 -0.001 0.000 0.428 185 R C -0.625 175.653 176.300 -0.038 0.000 1.079 185 R CA 1.210 57.343 56.100 0.055 0.000 1.269 185 R CB -1.593 28.733 30.300 0.045 0.000 1.856 185 R HN 0.324 nan 8.270 nan 0.000 0.551 186 D N 0.111 120.587 120.400 0.126 0.000 2.849 186 D HA 0.221 4.861 4.640 -0.001 0.000 0.314 186 D C -1.188 175.189 176.300 0.128 0.000 1.210 186 D CA -0.197 53.809 54.000 0.010 0.000 0.756 186 D CB 0.975 41.712 40.800 -0.106 0.000 1.222 186 D HN -0.022 nan 8.370 nan 0.000 0.521 187 V N 3.788 123.706 119.914 0.007 0.000 2.334 187 V HA 0.394 4.514 4.120 -0.001 0.000 0.267 187 V C 0.244 176.271 176.094 -0.111 0.000 1.040 187 V CA -0.103 62.093 62.300 -0.173 0.000 0.866 187 V CB 0.574 32.247 31.823 -0.249 0.000 1.019 187 V HN 0.315 nan 8.190 nan 0.000 0.468 188 K N 4.492 124.816 120.400 -0.128 0.000 2.522 188 K HA 0.611 4.931 4.320 -0.001 0.000 0.275 188 K C -2.827 173.652 176.600 -0.203 0.000 1.006 188 K CA -1.774 54.442 56.287 -0.118 0.000 0.890 188 K CB 1.970 34.422 32.500 -0.080 0.000 1.475 188 K HN 0.047 nan 8.250 nan 0.000 0.441 189 P HA -0.111 nan 4.420 nan 0.000 0.218 189 P C 0.016 177.064 177.300 -0.419 0.000 1.149 189 P CA 1.213 63.979 63.100 -0.558 0.000 0.817 189 P CB 0.085 31.101 31.700 -1.141 0.000 0.785 190 E N -0.840 119.194 120.200 -0.278 0.000 2.516 190 E HA -0.054 4.296 4.350 -0.001 0.000 0.199 190 E C 0.783 177.306 176.600 -0.128 0.000 1.069 190 E CA 0.557 56.840 56.400 -0.194 0.000 0.876 190 E CB -1.059 28.548 29.700 -0.155 0.000 0.843 190 E HN 0.455 nan 8.360 nan 0.000 0.530 191 N N -0.099 118.518 118.700 -0.139 0.000 2.187 191 N HA 0.182 4.922 4.740 -0.001 0.000 0.212 191 N C -0.756 174.673 175.510 -0.135 0.000 1.152 191 N CA -0.117 52.877 53.050 -0.093 0.000 0.872 191 N CB 0.590 39.041 38.487 -0.060 0.000 1.025 191 N HN 0.027 nan 8.380 nan 0.000 0.514 192 L N 2.138 123.247 121.223 -0.189 0.000 2.316 192 L HA 0.503 4.842 4.340 -0.001 0.000 0.280 192 L C -0.976 175.775 176.870 -0.197 0.000 1.006 192 L CA -0.434 54.278 54.840 -0.214 0.000 0.836 192 L CB 1.177 43.075 42.059 -0.269 0.000 1.221 192 L HN -0.105 nan 8.230 nan 0.000 0.418 193 L N 2.216 123.340 121.223 -0.165 0.000 2.354 193 L HA 0.554 4.894 4.340 -0.001 0.000 0.269 193 L C -0.918 175.853 176.870 -0.166 0.000 1.005 193 L CA -0.895 53.886 54.840 -0.100 0.000 0.819 193 L CB 1.600 43.645 42.059 -0.023 0.000 1.311 193 L HN 0.257 nan 8.230 nan 0.000 0.423 194 Y N -0.079 120.226 120.300 0.007 0.000 2.301 194 Y HA 0.140 4.690 4.550 -0.000 0.000 0.325 194 Y C 1.697 177.607 175.900 0.016 0.000 1.203 194 Y CA 0.050 58.162 58.100 0.019 0.000 1.255 194 Y CB 1.739 40.212 38.460 0.022 0.000 1.232 194 Y HN 0.766 nan 8.280 nan 0.000 0.501 195 T N -1.805 112.853 114.554 0.174 0.000 2.701 195 T HA -0.048 4.302 4.350 -0.001 0.000 0.263 195 T C 0.738 175.484 174.700 0.077 0.000 1.040 195 T CA 1.319 63.472 62.100 0.087 0.000 1.147 195 T CB -0.410 68.495 68.868 0.061 0.000 0.865 195 T HN 0.554 nan 8.240 nan 0.000 0.426 196 S N -0.095 115.662 115.700 0.094 0.000 2.874 196 S HA 0.570 5.040 4.470 -0.001 0.000 0.318 196 S C 0.146 174.776 174.600 0.049 0.000 1.109 196 S CA -1.153 57.081 58.200 0.056 0.000 0.878 196 S CB 1.832 65.051 63.200 0.033 0.000 1.307 196 S HN 0.187 nan 8.310 nan 0.000 0.592 197 K N -0.377 120.034 120.400 0.018 0.000 2.372 197 K HA 0.296 4.615 4.320 -0.001 0.000 0.200 197 K C -0.254 176.333 176.600 -0.023 0.000 1.022 197 K CA -0.280 56.001 56.287 -0.011 0.000 1.125 197 K CB 0.171 32.668 32.500 -0.004 0.000 0.855 197 K HN 0.232 nan 8.250 nan 0.000 0.524 198 R N 1.493 121.989 120.500 -0.007 0.000 2.585 198 R HA -0.023 4.316 4.340 -0.001 0.000 0.275 198 R C -1.522 174.763 176.300 -0.024 0.000 1.018 198 R CA -1.338 54.757 56.100 -0.008 0.000 1.072 198 R CB 0.042 30.346 30.300 0.006 0.000 0.953 198 R HN 0.003 nan 8.270 nan 0.000 0.419 199 P HA -0.147 nan 4.420 nan 0.000 0.219 199 P C -0.353 176.935 177.300 -0.021 0.000 1.146 199 P CA 1.293 64.373 63.100 -0.033 0.000 0.808 199 P CB 0.354 32.041 31.700 -0.022 0.000 0.779 200 N N -0.265 118.435 118.700 0.000 0.000 2.635 200 N HA 0.284 5.024 4.740 -0.001 0.000 0.307 200 N C -0.154 175.390 175.510 0.057 0.000 1.433 200 N CA -0.248 52.816 53.050 0.024 0.000 0.973 200 N CB 0.264 38.761 38.487 0.017 0.000 1.304 200 N HN 0.068 nan 8.380 nan 0.000 0.507 201 A N 0.484 123.349 122.820 0.075 0.000 2.425 201 A HA 0.387 4.706 4.320 -0.001 0.000 0.249 201 A C 0.535 178.284 177.584 0.275 0.000 1.084 201 A CA -0.122 52.007 52.037 0.154 0.000 0.781 201 A CB 0.274 19.374 19.000 0.166 0.000 1.019 201 A HN 0.330 nan 8.150 nan 0.000 0.490 202 I N 1.163 121.859 120.570 0.210 0.000 2.532 202 I HA 0.221 4.391 4.170 -0.001 0.000 0.292 202 I C -0.059 176.110 176.117 0.087 0.000 1.014 202 I CA -0.455 60.952 61.300 0.179 0.000 1.340 202 I CB 1.296 39.350 38.000 0.090 0.000 1.422 202 I HN 0.570 nan 8.210 nan 0.000 0.528 203 L N 6.538 127.743 121.223 -0.031 0.000 2.289 203 L HA 0.465 4.804 4.340 -0.001 0.000 0.285 203 L C -0.727 176.100 176.870 -0.073 0.000 1.049 203 L CA 0.083 54.715 54.840 -0.347 0.000 0.804 203 L CB 0.376 42.136 42.059 -0.498 0.000 1.195 203 L HN 0.484 nan 8.230 nan 0.000 0.428 204 K N 4.247 124.577 120.400 -0.116 0.000 2.464 204 K HA 0.489 4.809 4.320 -0.001 0.000 0.253 204 K C -1.563 175.008 176.600 -0.047 0.000 0.933 204 K CA -0.899 55.382 56.287 -0.010 0.000 0.801 204 K CB 2.349 34.867 32.500 0.030 0.000 1.271 204 K HN 0.436 nan 8.250 nan 0.000 0.430 205 L N 1.280 122.490 121.223 -0.021 0.000 2.375 205 L HA 0.494 4.834 4.340 -0.001 0.000 0.271 205 L C -0.035 176.861 176.870 0.043 0.000 1.107 205 L CA 0.823 55.622 54.840 -0.068 0.000 0.806 205 L CB 1.606 43.572 42.059 -0.155 0.000 1.146 205 L HN 0.744 nan 8.230 nan 0.000 0.447 206 T N 1.484 116.055 114.554 0.028 0.000 2.669 206 T HA 0.392 4.742 4.350 -0.001 0.000 0.283 206 T C -1.524 173.224 174.700 0.080 0.000 1.019 206 T CA -0.215 61.957 62.100 0.120 0.000 1.039 206 T CB 0.715 69.655 68.868 0.120 0.000 1.374 206 T HN 0.856 nan 8.240 nan 0.000 0.523 207 D N 0.163 120.626 120.400 0.105 0.000 4.733 207 D HA -0.154 4.486 4.640 -0.001 0.000 0.239 207 D C -0.735 175.381 176.300 -0.307 0.000 1.075 207 D CA 0.516 54.536 54.000 0.034 0.000 1.258 207 D CB -0.877 39.951 40.800 0.047 0.000 0.761 207 D HN 0.434 nan 8.370 nan 0.000 0.378 208 F N 1.436 121.276 119.950 -0.183 0.000 2.750 208 F HA 0.351 4.877 4.527 -0.001 0.000 0.297 208 F C 2.158 177.871 175.800 -0.146 0.000 1.138 208 F CA 0.089 57.953 58.000 -0.226 0.000 1.346 208 F CB 0.640 39.549 39.000 -0.152 0.000 0.965 208 F HN 0.397 nan 8.300 nan 0.000 0.514 209 G N -0.202 108.565 108.800 -0.056 0.000 2.462 209 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.220 209 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.220 209 G C 1.159 175.792 174.900 -0.444 0.000 1.121 209 G CA 0.912 45.864 45.100 -0.247 0.000 0.758 209 G HN 0.403 nan 8.290 nan 0.000 0.559 210 F N 0.793 120.668 119.950 -0.125 0.000 2.682 210 F HA 0.573 5.100 4.527 -0.001 0.000 0.308 210 F C 1.525 177.269 175.800 -0.092 0.000 1.093 210 F CA -0.790 57.152 58.000 -0.097 0.000 1.244 210 F CB 0.380 39.321 39.000 -0.099 0.000 1.052 210 F HN 0.143 nan 8.300 nan 0.000 0.573 211 A N 1.466 124.305 122.820 0.031 0.000 2.483 211 A HA 0.364 4.684 4.320 -0.001 0.000 0.238 211 A C 0.234 177.881 177.584 0.105 0.000 1.070 211 A CA 0.253 52.334 52.037 0.073 0.000 0.770 211 A CB 0.226 19.362 19.000 0.227 0.000 1.008 211 A HN 0.342 nan 8.150 nan 0.000 0.497 212 K N 0.630 121.092 120.400 0.105 0.000 2.435 212 K HA 0.329 4.648 4.320 -0.001 0.000 0.251 212 K C -0.751 175.898 176.600 0.081 0.000 0.954 212 K CA -0.617 55.718 56.287 0.080 0.000 0.820 212 K CB 1.970 34.507 32.500 0.061 0.000 1.292 212 K HN 0.885 nan 8.250 nan 0.000 0.436 213 E N 0.898 121.135 120.200 0.062 0.000 2.259 213 E HA 0.071 4.421 4.350 -0.001 0.000 0.281 213 E C 0.139 176.756 176.600 0.029 0.000 1.027 213 E CA -0.378 56.052 56.400 0.050 0.000 0.838 213 E CB 0.959 30.684 29.700 0.042 0.000 1.066 213 E HN 0.648 nan 8.360 nan 0.000 0.401 214 T N -0.362 114.203 114.554 0.018 0.000 3.194 214 T HA -0.013 4.336 4.350 -0.001 0.000 0.251 214 T C 0.889 175.587 174.700 -0.003 0.000 1.132 214 T CA 0.293 62.391 62.100 -0.004 0.000 1.028 214 T CB -0.540 68.310 68.868 -0.030 0.000 0.976 214 T HN 0.869 nan 8.240 nan 0.000 0.535 228 Y N 1.017 121.088 120.300 -0.381 0.000 2.651 228 Y HA -0.147 4.403 4.550 -0.000 0.000 0.293 228 Y C 1.018 176.833 175.900 -0.142 0.000 1.151 228 Y CA 1.023 59.005 58.100 -0.196 0.000 1.362 228 Y CB -0.825 37.602 38.460 -0.055 0.000 0.973 228 Y HN 0.378 nan 8.280 nan 0.000 0.561 229 Y N -0.847 119.280 120.300 -0.288 0.000 2.500 229 Y HA 0.474 5.024 4.550 -0.001 0.000 0.246 229 Y C 0.525 176.364 175.900 -0.102 0.000 1.146 229 Y CA -1.448 56.546 58.100 -0.176 0.000 1.230 229 Y CB -1.075 37.190 38.460 -0.325 0.000 1.214 229 Y HN -0.034 nan 8.280 nan 0.000 0.526 230 V N 0.471 120.260 119.914 -0.207 0.000 3.139 230 V HA 0.629 4.749 4.120 -0.001 0.000 0.307 230 V C 0.618 176.715 176.094 0.005 0.000 1.095 230 V CA -0.944 61.323 62.300 -0.056 0.000 1.160 230 V CB 0.307 32.055 31.823 -0.125 0.000 1.003 230 V HN 0.426 nan 8.190 nan 0.000 0.489 231 A N 3.154 125.986 122.820 0.021 0.000 2.310 231 A HA 0.720 5.040 4.320 -0.001 0.000 0.299 231 A C -1.115 176.475 177.584 0.011 0.000 1.147 231 A CA -1.694 50.358 52.037 0.024 0.000 0.818 231 A CB 0.688 19.706 19.000 0.028 0.000 1.096 231 A HN 0.751 nan 8.150 nan 0.000 0.495 232 P HA -0.253 nan 4.420 nan 0.000 0.217 232 P C 0.857 178.159 177.300 0.004 0.000 1.162 232 P CA 2.043 65.148 63.100 0.010 0.000 0.901 232 P CB 0.116 31.825 31.700 0.016 0.000 0.793 233 E N -0.581 119.623 120.200 0.007 0.000 2.086 233 E HA -0.166 4.184 4.350 -0.001 0.000 0.200 233 E C 1.975 178.575 176.600 0.001 0.000 1.012 233 E CA 1.362 57.764 56.400 0.003 0.000 0.812 233 E CB -1.684 28.020 29.700 0.006 0.000 0.743 233 E HN 0.101 nan 8.360 nan 0.000 0.453 234 V N 1.158 121.073 119.914 0.002 0.000 2.407 234 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 234 V C 2.270 178.359 176.094 -0.009 0.000 1.055 234 V CA 1.397 63.696 62.300 -0.002 0.000 1.049 234 V CB -0.627 31.197 31.823 0.000 0.000 0.662 234 V HN 0.257 nan 8.190 nan 0.000 0.455 235 L N -0.172 121.044 121.223 -0.012 0.000 2.081 235 L HA 0.006 4.346 4.340 -0.001 0.000 0.212 235 L C 1.138 178.001 176.870 -0.011 0.000 1.080 235 L CA 1.604 56.435 54.840 -0.015 0.000 0.754 235 L CB -0.690 41.361 42.059 -0.014 0.000 0.893 235 L HN 0.613 nan 8.230 nan 0.000 0.433 239 K N 0.051 120.439 120.400 -0.020 0.000 2.244 239 K HA 0.036 4.356 4.320 -0.001 0.000 0.242 239 K C 1.243 177.825 176.600 -0.031 0.000 1.082 239 K CA 0.993 57.266 56.287 -0.022 0.000 0.841 239 K CB -0.047 32.441 32.500 -0.020 0.000 1.129 239 K HN 0.577 nan 8.250 nan 0.000 0.516 240 Y N 0.765 121.046 120.300 -0.032 0.000 2.553 240 Y HA -0.058 4.492 4.550 -0.001 0.000 0.303 240 Y C 1.185 177.058 175.900 -0.046 0.000 1.194 240 Y CA 1.169 59.246 58.100 -0.038 0.000 1.305 240 Y CB -1.501 36.936 38.460 -0.038 0.000 1.045 240 Y HN 0.566 nan 8.280 nan 0.000 0.514 241 D N 0.557 120.932 120.400 -0.042 0.000 2.393 241 D HA -0.191 4.449 4.640 -0.001 0.000 0.220 241 D C 1.195 177.468 176.300 -0.045 0.000 0.974 241 D CA 1.567 55.545 54.000 -0.036 0.000 0.931 241 D CB -0.313 40.475 40.800 -0.020 0.000 0.889 241 D HN 0.733 nan 8.370 nan 0.000 0.512 242 K N -1.168 119.182 120.400 -0.083 0.000 2.483 242 K HA 0.319 4.638 4.320 -0.001 0.000 0.206 242 K C 0.816 177.366 176.600 -0.083 0.000 1.086 242 K CA -0.346 55.865 56.287 -0.126 0.000 1.052 242 K CB 0.454 32.740 32.500 -0.356 0.000 0.904 242 K HN -0.107 nan 8.250 nan 0.000 0.557 243 S N 0.755 116.436 115.700 -0.032 0.000 2.515 243 S HA -0.108 4.362 4.470 -0.001 0.000 0.231 243 S C 2.061 176.707 174.600 0.077 0.000 0.987 243 S CA 0.720 58.939 58.200 0.031 0.000 0.936 243 S CB -0.626 62.593 63.200 0.030 0.000 0.766 243 S HN 0.653 nan 8.310 nan 0.000 0.528 244 C N 1.795 121.121 119.300 0.043 0.000 2.440 244 C HA -0.045 4.415 4.460 -0.001 0.000 0.278 244 C C 2.084 177.146 174.990 0.121 0.000 1.295 244 C CA 0.311 59.362 59.018 0.055 0.000 1.738 244 C CB -1.237 26.490 27.740 -0.021 0.000 1.987 244 C HN 0.336 nan 8.230 nan 0.000 0.492 245 D N 0.867 121.339 120.400 0.120 0.000 2.149 245 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 245 D C 2.048 178.386 176.300 0.063 0.000 0.990 245 D CA 1.468 55.530 54.000 0.104 0.000 0.839 245 D CB -0.412 40.508 40.800 0.199 0.000 0.948 245 D HN 0.391 nan 8.370 nan 0.000 0.460 246 M N -0.410 119.254 119.600 0.107 0.000 2.200 246 M HA -0.047 4.432 4.480 -0.001 0.000 0.265 246 M C 1.780 178.122 176.300 0.070 0.000 1.066 246 M CA 0.844 56.172 55.300 0.046 0.000 1.127 246 M CB -0.697 31.958 32.600 0.093 0.000 1.379 246 M HN 0.245 nan 8.290 nan 0.000 0.420 247 W N 0.271 121.547 121.300 -0.040 0.000 2.315 247 W HA -0.257 4.403 4.660 -0.000 0.000 0.323 247 W C 2.010 178.501 176.519 -0.046 0.000 1.233 247 W CA 2.089 59.409 57.345 -0.041 0.000 1.267 247 W CB -0.877 28.553 29.460 -0.050 0.000 1.160 247 W HN 0.185 nan 8.180 nan 0.000 0.474 248 S N 1.440 117.258 115.700 0.196 0.000 2.390 248 S HA -0.295 4.174 4.470 -0.001 0.000 0.234 248 S C 1.726 176.285 174.600 -0.069 0.000 1.063 248 S CA 2.189 60.422 58.200 0.057 0.000 1.108 248 S CB -1.027 62.188 63.200 0.026 0.000 0.975 248 S HN 0.203 nan 8.310 nan 0.000 0.442 249 L N 1.417 122.575 121.223 -0.109 0.000 2.013 249 L HA -0.091 4.249 4.340 -0.001 0.000 0.212 249 L C 2.574 179.371 176.870 -0.121 0.000 1.073 249 L CA 2.013 56.756 54.840 -0.161 0.000 0.753 249 L CB -1.503 40.355 42.059 -0.335 0.000 0.890 249 L HN 0.408 nan 8.230 nan 0.000 0.432 250 G N -1.195 107.502 108.800 -0.173 0.000 2.491 250 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 250 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 250 G C 1.620 176.420 174.900 -0.166 0.000 1.180 250 G CA 1.301 46.289 45.100 -0.186 0.000 0.774 250 G HN 0.297 nan 8.290 nan 0.000 0.562 251 V N 1.140 120.887 119.914 -0.279 0.000 2.324 251 V HA -0.220 3.900 4.120 -0.001 0.000 0.250 251 V C 2.792 178.926 176.094 0.065 0.000 1.060 251 V CA 1.839 64.056 62.300 -0.138 0.000 1.042 251 V CB -0.457 31.298 31.823 -0.114 0.000 0.650 251 V HN 0.414 nan 8.190 nan 0.000 0.450 252 I N -0.798 119.810 120.570 0.063 0.000 2.252 252 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 252 I C 2.492 178.726 176.117 0.195 0.000 1.102 252 I CA 2.000 63.394 61.300 0.155 0.000 1.385 252 I CB -0.278 37.771 38.000 0.082 0.000 1.064 252 I HN 0.318 nan 8.210 nan 0.000 0.414 253 M N -0.285 119.410 119.600 0.159 0.000 2.117 253 M HA -0.283 4.196 4.480 -0.001 0.000 0.262 253 M C 2.425 178.834 176.300 0.182 0.000 1.065 253 M CA 1.896 57.308 55.300 0.186 0.000 1.114 253 M CB -0.280 32.424 32.600 0.173 0.000 1.361 253 M HN 0.192 nan 8.290 nan 0.000 0.408 254 Y N 1.161 121.527 120.300 0.111 0.000 2.014 254 Y HA -0.320 4.230 4.550 -0.000 0.000 0.270 254 Y C 1.917 177.876 175.900 0.097 0.000 1.145 254 Y CA 2.650 60.874 58.100 0.207 0.000 1.106 254 Y CB -0.600 37.890 38.460 0.049 0.000 0.968 254 Y HN 0.223 nan 8.280 nan 0.000 0.484 255 I N -0.036 120.695 120.570 0.268 0.000 2.145 255 I HA -0.396 3.774 4.170 -0.001 0.000 0.244 255 I C 2.531 178.552 176.117 -0.161 0.000 1.075 255 I CA 1.577 62.895 61.300 0.030 0.000 1.332 255 I CB -0.572 37.456 38.000 0.048 0.000 1.033 255 I HN 0.330 nan 8.210 nan 0.000 0.410 256 L N -0.168 121.046 121.223 -0.015 0.000 2.187 256 L HA -0.228 4.112 4.340 -0.001 0.000 0.213 256 L C 2.229 179.105 176.870 0.009 0.000 1.100 256 L CA 1.323 56.182 54.840 0.031 0.000 0.765 256 L CB -0.242 41.956 42.059 0.232 0.000 0.904 256 L HN 0.346 nan 8.230 nan 0.000 0.437 257 L N -1.523 119.590 121.223 -0.183 0.000 2.529 257 L HA -0.063 4.276 4.340 -0.001 0.000 0.223 257 L C 1.990 178.461 176.870 -0.665 0.000 1.113 257 L CA 0.298 54.910 54.840 -0.381 0.000 0.861 257 L CB 0.134 41.831 42.059 -0.602 0.000 1.012 257 L HN 0.541 nan 8.230 nan 0.000 0.461 258 C N -4.608 114.286 119.300 -0.677 0.000 4.160 258 C HA 0.605 5.065 4.460 -0.001 0.000 0.545 258 C C 1.529 176.235 174.990 -0.474 0.000 1.470 258 C CA 0.263 58.821 59.018 -0.768 0.000 2.412 258 C CB 0.832 27.817 27.740 -1.258 0.000 3.601 258 C HN 0.512 nan 8.230 nan 0.000 0.589 259 G N 0.570 109.117 108.800 -0.422 0.000 2.231 259 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.206 259 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.206 259 G C -0.286 174.570 174.900 -0.074 0.000 0.996 259 G CA 0.502 45.463 45.100 -0.231 0.000 0.645 259 G HN 1.461 nan 8.290 nan 0.000 0.498 260 Y N -1.184 119.143 120.300 0.044 0.000 2.581 260 Y HA 0.823 5.373 4.550 -0.001 0.000 0.345 260 Y C -2.986 173.120 175.900 0.343 0.000 1.036 260 Y CA -3.378 54.800 58.100 0.130 0.000 1.042 260 Y CB 0.655 39.195 38.460 0.134 0.000 1.289 260 Y HN 0.024 nan 8.280 nan 0.000 0.471 261 P HA 0.170 nan 4.420 nan 0.000 0.275 261 P C -2.101 175.273 177.300 0.123 0.000 1.228 261 P CA -1.575 61.697 63.100 0.287 0.000 0.786 261 P CB 0.736 32.627 31.700 0.317 0.000 0.927 262 P HA 0.002 nan 4.420 nan 0.000 0.237 262 P C -0.502 176.182 177.300 -1.027 0.000 1.178 262 P CA 1.088 63.409 63.100 -1.298 0.000 0.766 262 P CB 0.117 30.550 31.700 -2.112 0.000 0.876 263 F N 0.372 120.224 119.950 -0.164 0.000 2.557 263 F HA 0.440 4.967 4.527 -0.000 0.000 0.316 263 F C -0.042 175.782 175.800 0.041 0.000 1.141 263 F CA -1.060 56.860 58.000 -0.133 0.000 0.922 263 F CB 1.641 40.612 39.000 -0.048 0.000 1.194 263 F HN -0.145 nan 8.300 nan 0.000 0.443 264 Y N -0.828 119.581 120.300 0.183 0.000 2.725 264 Y HA 0.622 5.171 4.550 -0.001 0.000 0.333 264 Y C -0.780 175.171 175.900 0.086 0.000 1.242 264 Y CA -1.940 56.232 58.100 0.120 0.000 1.059 264 Y CB 0.476 38.992 38.460 0.094 0.000 1.306 264 Y HN 0.447 nan 8.280 nan 0.000 0.454 265 S N 0.946 116.856 115.700 0.350 0.000 2.549 265 S HA 0.323 4.792 4.470 -0.001 0.000 0.286 265 S C -0.723 173.993 174.600 0.194 0.000 1.314 265 S CA -0.390 57.932 58.200 0.202 0.000 1.062 265 S CB 0.159 63.453 63.200 0.157 0.000 0.865 265 S HN 0.759 nan 8.310 nan 0.000 0.498 273 P HA 0.015 nan 4.420 nan 0.000 0.217 273 P C 1.643 178.941 177.300 -0.003 0.000 1.148 273 P CA 1.953 65.052 63.100 -0.002 0.000 0.828 273 P CB -0.868 30.831 31.700 -0.001 0.000 0.783 274 G N 0.493 109.297 108.800 0.007 0.000 2.552 274 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.216 274 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.216 274 G C 1.599 176.506 174.900 0.012 0.000 1.240 274 G CA 1.231 46.337 45.100 0.010 0.000 0.796 274 G HN 0.191 nan 8.290 nan 0.000 0.568 275 M N 0.217 119.833 119.600 0.027 0.000 2.143 275 M HA -0.134 4.346 4.480 -0.001 0.000 0.258 275 M C 2.546 178.840 176.300 -0.011 0.000 1.071 275 M CA 2.046 57.371 55.300 0.040 0.000 1.088 275 M CB -0.257 32.386 32.600 0.072 0.000 1.360 275 M HN 0.294 nan 8.290 nan 0.000 0.404 276 K N -0.978 119.404 120.400 -0.030 0.000 2.097 276 K HA -0.123 4.196 4.320 -0.001 0.000 0.205 276 K C 1.659 178.208 176.600 -0.084 0.000 1.050 276 K CA 1.927 58.170 56.287 -0.074 0.000 0.938 276 K CB -0.017 32.448 32.500 -0.058 0.000 0.718 276 K HN 0.368 nan 8.250 nan 0.000 0.442 277 T N 0.320 114.846 114.554 -0.046 0.000 2.737 277 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 277 T C 1.742 176.427 174.700 -0.025 0.000 1.038 277 T CA 1.060 63.138 62.100 -0.037 0.000 1.144 277 T CB -0.153 68.705 68.868 -0.017 0.000 0.866 277 T HN 0.255 nan 8.240 nan 0.000 0.434 278 R N 0.167 120.674 120.500 0.011 0.000 2.119 278 R HA -0.107 4.233 4.340 -0.001 0.000 0.246 278 R C 2.357 178.685 176.300 0.048 0.000 1.146 278 R CA 1.511 57.669 56.100 0.096 0.000 0.962 278 R CB -0.574 29.826 30.300 0.167 0.000 0.863 278 R HN 0.405 nan 8.270 nan 0.000 0.442 279 I N -0.389 120.024 120.570 -0.262 0.000 2.163 279 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 279 I C 2.590 178.530 176.117 -0.294 0.000 1.081 279 I CA 1.273 62.196 61.300 -0.628 0.000 1.353 279 I CB -0.201 37.426 38.000 -0.622 0.000 1.054 279 I HN 0.052 nan 8.210 nan 0.000 0.407 280 R N 0.182 120.557 120.500 -0.209 0.000 2.127 280 R HA -0.123 4.217 4.340 -0.001 0.000 0.238 280 R C 2.108 178.367 176.300 -0.069 0.000 1.134 280 R CA 1.362 57.367 56.100 -0.157 0.000 0.975 280 R CB 0.029 30.254 30.300 -0.126 0.000 0.865 280 R HN 0.266 nan 8.270 nan 0.000 0.447 281 M N -1.546 118.046 119.600 -0.013 0.000 2.510 281 M HA 0.189 4.669 4.480 -0.001 0.000 0.256 281 M C 0.945 177.318 176.300 0.122 0.000 1.132 281 M CA 1.048 56.373 55.300 0.042 0.000 1.105 281 M CB 0.465 33.088 32.600 0.039 0.000 1.375 281 M HN 0.408 nan 8.290 nan 0.000 0.477 282 G N 2.143 111.079 108.800 0.225 0.000 2.212 282 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.255 282 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.255 282 G C -0.078 175.083 174.900 0.434 0.000 1.062 282 G CA -0.046 45.314 45.100 0.432 0.000 0.815 282 G HN 0.524 nan 8.290 nan 0.000 0.497 283 Q N -0.253 119.780 119.800 0.388 0.000 2.441 283 Q HA 0.561 4.901 4.340 -0.001 0.000 0.234 283 Q C 0.078 176.141 176.000 0.104 0.000 1.078 283 Q CA -0.533 55.368 55.803 0.163 0.000 0.907 283 Q CB 0.321 29.117 28.738 0.097 0.000 1.269 283 Q HN 0.767 nan 8.270 nan 0.000 0.502 284 Y N -0.307 119.813 120.300 -0.300 0.000 2.728 284 Y HA 0.691 5.241 4.550 -0.001 0.000 0.330 284 Y C -1.071 174.485 175.900 -0.573 0.000 1.234 284 Y CA -1.414 56.321 58.100 -0.609 0.000 1.070 284 Y CB 1.224 39.050 38.460 -1.057 0.000 1.300 284 Y HN 0.421 nan 8.280 nan 0.000 0.467 285 E N 0.112 119.911 120.200 -0.668 0.000 2.409 285 E HA 0.396 4.745 4.350 -0.001 0.000 0.280 285 E C -2.281 173.833 176.600 -0.810 0.000 1.079 285 E CA -0.924 55.011 56.400 -0.775 0.000 0.840 285 E CB 1.363 30.822 29.700 -0.402 0.000 1.309 285 E HN 0.511 nan 8.360 nan 0.000 0.447 286 F N 1.678 121.384 119.950 -0.406 0.000 2.395 286 F HA 0.343 4.869 4.527 -0.001 0.000 0.347 286 F C -1.947 173.721 175.800 -0.219 0.000 1.157 286 F CA -1.819 55.727 58.000 -0.756 0.000 1.272 286 F CB 0.695 39.177 39.000 -0.865 0.000 1.607 286 F HN 0.097 nan 8.300 nan 0.000 0.571 287 P HA 0.042 nan 4.420 nan 0.000 0.271 287 P C -0.383 177.117 177.300 0.333 0.000 1.218 287 P CA -0.191 63.053 63.100 0.240 0.000 0.780 287 P CB 0.840 32.687 31.700 0.245 0.000 0.901 288 N N 2.998 121.812 118.700 0.190 0.000 2.483 288 N HA 0.143 4.883 4.740 -0.001 0.000 0.269 288 N C -0.968 174.600 175.510 0.097 0.000 1.209 288 N CA -1.413 51.718 53.050 0.135 0.000 0.969 288 N CB -0.272 38.271 38.487 0.094 0.000 1.173 288 N HN 0.360 nan 8.380 nan 0.000 0.475 289 P HA -0.072 nan 4.420 nan 0.000 0.214 289 P C 0.583 177.798 177.300 -0.142 0.000 1.162 289 P CA 1.213 64.312 63.100 -0.002 0.000 0.879 289 P CB 0.399 32.133 31.700 0.057 0.000 0.786 290 E N -0.393 119.576 120.200 -0.386 0.000 2.164 290 E HA -0.210 4.139 4.350 -0.001 0.000 0.206 290 E C 1.599 177.929 176.600 -0.449 0.000 1.032 290 E CA 1.711 57.690 56.400 -0.703 0.000 0.832 290 E CB -1.017 28.389 29.700 -0.490 0.000 0.742 290 E HN 0.456 nan 8.360 nan 0.000 0.460 291 W N 0.192 121.418 121.300 -0.123 0.000 3.353 291 W HA 0.136 4.796 4.660 -0.000 0.000 0.304 291 W C 1.924 178.399 176.519 -0.075 0.000 1.273 291 W CA 0.566 57.856 57.345 -0.092 0.000 1.773 291 W CB 0.040 29.503 29.460 0.004 0.000 1.095 291 W HN 0.065 nan 8.180 nan 0.000 0.676 292 S N -0.558 115.200 115.700 0.096 0.000 2.428 292 S HA -0.116 4.353 4.470 -0.001 0.000 0.230 292 S C 1.391 176.017 174.600 0.045 0.000 1.014 292 S CA 0.949 59.196 58.200 0.078 0.000 0.957 292 S CB -0.134 63.105 63.200 0.065 0.000 0.784 292 S HN 0.209 nan 8.310 nan 0.000 0.499 293 E N 1.069 121.282 120.200 0.021 0.000 2.474 293 E HA 0.225 4.575 4.350 -0.001 0.000 0.194 293 E C -0.045 176.551 176.600 -0.008 0.000 1.041 293 E CA 0.016 56.422 56.400 0.009 0.000 0.874 293 E CB 0.204 29.910 29.700 0.010 0.000 0.914 293 E HN 0.352 nan 8.360 nan 0.000 0.498 294 V N 2.936 122.843 119.914 -0.011 0.000 2.488 294 V HA 0.021 4.141 4.120 -0.001 0.000 0.277 294 V C 0.733 176.802 176.094 -0.041 0.000 1.046 294 V CA -0.289 61.991 62.300 -0.033 0.000 0.986 294 V CB 1.171 32.995 31.823 0.002 0.000 0.989 294 V HN 0.143 nan 8.190 nan 0.000 0.475 295 S N 3.253 118.913 115.700 -0.066 0.000 2.592 295 S HA 0.168 4.638 4.470 -0.001 0.000 0.271 295 S C 1.085 175.614 174.600 -0.119 0.000 1.326 295 S CA -0.105 58.055 58.200 -0.067 0.000 1.024 295 S CB 1.297 64.473 63.200 -0.039 0.000 0.921 295 S HN 0.768 nan 8.310 nan 0.000 0.527 296 E N 1.230 121.373 120.200 -0.095 0.000 2.171 296 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 296 E C 1.754 178.286 176.600 -0.113 0.000 0.997 296 E CA 2.127 58.459 56.400 -0.113 0.000 0.810 296 E CB -0.332 29.329 29.700 -0.065 0.000 0.738 296 E HN 0.869 nan 8.360 nan 0.000 0.467 297 E N -0.500 119.652 120.200 -0.080 0.000 2.031 297 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 297 E C 2.025 178.540 176.600 -0.141 0.000 0.994 297 E CA 1.525 57.899 56.400 -0.043 0.000 0.800 297 E CB -0.072 29.642 29.700 0.022 0.000 0.752 297 E HN 0.229 nan 8.360 nan 0.000 0.447 298 V N 2.225 121.967 119.914 -0.286 0.000 2.490 298 V HA -0.228 3.892 4.120 -0.001 0.000 0.250 298 V C 2.211 178.047 176.094 -0.430 0.000 1.061 298 V CA 2.244 64.206 62.300 -0.563 0.000 1.064 298 V CB -0.455 30.928 31.823 -0.733 0.000 0.670 298 V HN 0.378 nan 8.190 nan 0.000 0.461 299 K N -1.495 118.675 120.400 -0.382 0.000 2.404 299 K HA 0.095 4.415 4.320 -0.001 0.000 0.194 299 K C 1.802 178.258 176.600 -0.240 0.000 1.023 299 K CA 0.183 56.178 56.287 -0.487 0.000 1.094 299 K CB -0.005 31.750 32.500 -1.242 0.000 0.841 299 K HN 0.225 nan 8.250 nan 0.000 0.523 300 M N 1.079 120.592 119.600 -0.145 0.000 2.156 300 M HA -0.033 4.447 4.480 -0.001 0.000 0.264 300 M C 1.947 178.250 176.300 0.006 0.000 1.067 300 M CA 0.935 56.220 55.300 -0.025 0.000 1.131 300 M CB -0.667 31.941 32.600 0.014 0.000 1.368 300 M HN 0.270 nan 8.290 nan 0.000 0.416 301 L N 0.972 122.151 121.223 -0.072 0.000 1.970 301 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 301 L C 2.204 179.073 176.870 -0.001 0.000 1.071 301 L CA 1.867 56.656 54.840 -0.086 0.000 0.751 301 L CB -1.098 40.732 42.059 -0.383 0.000 0.889 301 L HN 0.232 nan 8.230 nan 0.000 0.432 302 I N -0.646 119.911 120.570 -0.021 0.000 2.185 302 I HA -0.401 3.769 4.170 -0.001 0.000 0.246 302 I C 2.697 178.894 176.117 0.133 0.000 1.088 302 I CA 1.505 62.853 61.300 0.080 0.000 1.347 302 I CB -0.398 37.721 38.000 0.199 0.000 1.041 302 I HN 0.326 nan 8.210 nan 0.000 0.415 303 R N 0.532 121.153 120.500 0.201 0.000 2.091 303 R HA -0.176 4.164 4.340 -0.001 0.000 0.238 303 R C 1.891 178.292 176.300 0.169 0.000 1.136 303 R CA 1.951 58.206 56.100 0.258 0.000 0.959 303 R CB -0.508 29.927 30.300 0.226 0.000 0.856 303 R HN 0.480 nan 8.270 nan 0.000 0.437 304 N N 0.039 118.816 118.700 0.128 0.000 2.457 304 N HA -0.033 4.707 4.740 -0.001 0.000 0.180 304 N C 1.473 177.053 175.510 0.117 0.000 1.050 304 N CA 0.380 53.505 53.050 0.125 0.000 0.906 304 N CB 0.175 38.739 38.487 0.128 0.000 0.968 304 N HN 0.130 nan 8.380 nan 0.000 0.445 305 L N -0.072 121.199 121.223 0.080 0.000 2.168 305 L HA 0.067 4.407 4.340 -0.001 0.000 0.203 305 L C 1.230 178.088 176.870 -0.020 0.000 1.078 305 L CA 0.576 55.436 54.840 0.034 0.000 0.780 305 L CB -0.069 41.977 42.059 -0.021 0.000 0.939 305 L HN 0.171 nan 8.230 nan 0.000 0.451 306 L N 0.222 121.362 121.223 -0.138 0.000 2.693 306 L HA -0.004 4.336 4.340 -0.001 0.000 0.242 306 L C 0.338 177.313 176.870 0.174 0.000 1.157 306 L CA -0.142 54.490 54.840 -0.347 0.000 0.929 306 L CB -0.625 41.003 42.059 -0.719 0.000 1.103 306 L HN 0.021 nan 8.230 nan 0.000 0.430 307 K N 0.787 121.338 120.400 0.251 0.000 2.451 307 K HA -0.010 4.310 4.320 -0.001 0.000 0.280 307 K C 1.503 178.309 176.600 0.343 0.000 1.020 307 K CA 0.272 56.720 56.287 0.269 0.000 1.008 307 K CB 0.899 33.510 32.500 0.185 0.000 0.917 307 K HN 0.138 nan 8.250 nan 0.000 0.478 308 T N -0.315 114.397 114.554 0.263 0.000 2.942 308 T HA -0.050 4.299 4.350 -0.001 0.000 0.265 308 T C 0.543 175.259 174.700 0.026 0.000 1.062 308 T CA 0.205 62.390 62.100 0.141 0.000 1.139 308 T CB -0.104 68.808 68.868 0.072 0.000 0.883 308 T HN 0.461 nan 8.240 nan 0.000 0.468 309 E N 3.832 124.063 120.200 0.052 0.000 2.217 309 E HA 0.200 4.550 4.350 -0.001 0.000 0.279 309 E C -1.663 174.953 176.600 0.026 0.000 1.068 309 E CA -2.891 53.519 56.400 0.017 0.000 0.882 309 E CB 1.176 30.891 29.700 0.026 0.000 1.039 309 E HN 0.100 nan 8.360 nan 0.000 0.418 310 P HA -0.142 nan 4.420 nan 0.000 0.222 310 P C 0.711 178.028 177.300 0.028 0.000 1.147 310 P CA 1.198 64.304 63.100 0.011 0.000 0.790 310 P CB -0.003 31.680 31.700 -0.027 0.000 0.780 311 T N -4.036 110.531 114.554 0.022 0.000 3.085 311 T HA 0.001 4.351 4.350 -0.001 0.000 0.263 311 T C 1.766 176.492 174.700 0.043 0.000 1.127 311 T CA 0.605 62.721 62.100 0.027 0.000 1.103 311 T CB -0.547 68.332 68.868 0.017 0.000 0.921 311 T HN 0.180 nan 8.240 nan 0.000 0.510 312 Q N -0.045 119.788 119.800 0.055 0.000 2.392 312 Q HA 0.255 4.595 4.340 -0.001 0.000 0.203 312 Q C 0.844 176.897 176.000 0.090 0.000 0.917 312 Q CA -0.265 55.579 55.803 0.069 0.000 0.939 312 Q CB 0.350 29.132 28.738 0.073 0.000 1.063 312 Q HN 0.445 nan 8.270 nan 0.000 0.516 313 R N 1.233 121.793 120.500 0.099 0.000 2.694 313 R HA 0.092 4.432 4.340 -0.001 0.000 0.268 313 R C 0.390 176.757 176.300 0.113 0.000 1.061 313 R CA -0.067 56.106 56.100 0.121 0.000 1.133 313 R CB 0.474 30.854 30.300 0.134 0.000 1.020 313 R HN 0.132 nan 8.270 nan 0.000 0.475 314 M N 0.063 119.739 119.600 0.127 0.000 2.157 314 M HA 0.259 4.739 4.480 -0.001 0.000 0.304 314 M C 0.124 176.505 176.300 0.134 0.000 1.171 314 M CA -0.186 55.197 55.300 0.140 0.000 1.157 314 M CB 0.793 33.503 32.600 0.183 0.000 1.403 314 M HN 0.557 nan 8.290 nan 0.000 0.473 315 T N -1.047 113.596 114.554 0.148 0.000 2.945 315 T HA 0.442 4.791 4.350 -0.001 0.000 0.286 315 T C 1.263 176.076 174.700 0.189 0.000 1.025 315 T CA -1.028 61.160 62.100 0.147 0.000 1.039 315 T CB 0.909 69.850 68.868 0.122 0.000 1.068 315 T HN 0.700 nan 8.240 nan 0.000 0.497 316 I N 0.071 120.763 120.570 0.203 0.000 2.399 316 I HA -0.117 4.053 4.170 -0.001 0.000 0.254 316 I C 1.775 178.036 176.117 0.240 0.000 1.146 316 I CA 1.366 62.787 61.300 0.201 0.000 1.412 316 I CB -2.909 35.169 38.000 0.130 0.000 1.076 316 I HN 0.681 nan 8.210 nan 0.000 0.432 317 T N 1.567 116.237 114.554 0.193 0.000 2.812 317 T HA -0.087 4.262 4.350 -0.001 0.000 0.264 317 T C 1.744 176.552 174.700 0.179 0.000 1.042 317 T CA 1.527 63.727 62.100 0.167 0.000 1.140 317 T CB -0.174 68.770 68.868 0.128 0.000 0.870 317 T HN 0.515 nan 8.240 nan 0.000 0.445 318 E N 0.670 120.980 120.200 0.184 0.000 2.058 318 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 318 E C 1.886 178.634 176.600 0.247 0.000 0.997 318 E CA 1.127 57.637 56.400 0.183 0.000 0.801 318 E CB -0.361 29.441 29.700 0.169 0.000 0.746 318 E HN 0.455 nan 8.360 nan 0.000 0.450 319 F N 1.442 121.472 119.950 0.134 0.000 2.069 319 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 319 F C 2.235 178.128 175.800 0.155 0.000 1.113 319 F CA 1.392 59.479 58.000 0.145 0.000 1.214 319 F CB -0.037 39.026 39.000 0.105 0.000 0.978 319 F HN -0.077 nan 8.300 nan 0.000 0.474 320 M N -0.081 119.691 119.600 0.287 0.000 2.446 320 M HA -0.168 4.312 4.480 -0.001 0.000 0.263 320 M C 1.011 177.348 176.300 0.062 0.000 1.066 320 M CA 1.406 56.789 55.300 0.138 0.000 1.087 320 M CB -1.433 31.277 32.600 0.183 0.000 1.406 320 M HN 0.319 nan 8.290 nan 0.000 0.459 321 N N -1.386 117.365 118.700 0.086 0.000 2.236 321 N HA -0.013 4.727 4.740 -0.001 0.000 0.196 321 N C 0.338 175.877 175.510 0.048 0.000 1.114 321 N CA -0.127 52.957 53.050 0.057 0.000 0.859 321 N CB 0.340 38.862 38.487 0.058 0.000 0.982 321 N HN 0.226 nan 8.380 nan 0.000 0.493 322 H N 2.667 121.716 119.070 -0.036 0.000 3.094 322 H HA -0.007 4.548 4.556 -0.001 0.000 0.320 322 H C -1.479 173.838 175.328 -0.018 0.000 1.000 322 H CA -0.732 55.296 56.048 -0.033 0.000 1.413 322 H CB 1.191 30.904 29.762 -0.082 0.000 1.405 322 H HN 0.168 nan 8.280 nan 0.000 0.586 323 P HA -0.152 nan 4.420 nan 0.000 0.222 323 P C 1.558 178.988 177.300 0.218 0.000 1.147 323 P CA 0.893 64.044 63.100 0.085 0.000 0.790 323 P CB -0.131 31.570 31.700 0.002 0.000 0.780 324 W N 0.658 122.120 121.300 0.270 0.000 2.425 324 W HA -0.061 4.599 4.660 -0.001 0.000 0.277 324 W C 1.820 178.299 176.519 -0.066 0.000 1.231 324 W CA 1.012 58.389 57.345 0.053 0.000 1.248 324 W CB -0.220 29.207 29.460 -0.055 0.000 1.117 324 W HN -0.228 nan 8.180 nan 0.000 0.568 325 I N -0.506 120.074 120.570 0.016 0.000 2.685 325 I HA -0.128 4.042 4.170 -0.001 0.000 0.251 325 I C 2.204 178.230 176.117 -0.152 0.000 1.102 325 I CA 0.939 62.116 61.300 -0.204 0.000 1.442 325 I CB -1.279 36.534 38.000 -0.312 0.000 1.194 325 I HN 0.008 nan 8.210 nan 0.000 0.448 326 M N 1.301 120.861 119.600 -0.065 0.000 2.082 326 M HA -0.226 4.254 4.480 -0.001 0.000 0.258 326 M C 1.291 177.550 176.300 -0.069 0.000 1.069 326 M CA 1.843 57.114 55.300 -0.047 0.000 1.102 326 M CB -0.121 32.470 32.600 -0.015 0.000 1.336 326 M HN 0.263 nan 8.290 nan 0.000 0.404 327 Q N -0.882 118.869 119.800 -0.081 0.000 2.715 327 Q HA 0.295 4.634 4.340 -0.001 0.000 0.399 327 Q C 0.411 176.313 176.000 -0.164 0.000 1.017 327 Q CA -0.133 55.613 55.803 -0.095 0.000 1.077 327 Q CB 0.368 29.071 28.738 -0.057 0.000 1.350 327 Q HN 0.263 nan 8.270 nan 0.000 0.421 328 S N 1.463 117.024 115.700 -0.231 0.000 2.490 328 S HA -0.236 4.234 4.470 -0.001 0.000 0.243 328 S C 1.513 175.974 174.600 -0.231 0.000 1.052 328 S CA 2.454 60.463 58.200 -0.317 0.000 1.254 328 S CB -0.782 62.251 63.200 -0.278 0.000 1.191 328 S HN 0.744 nan 8.310 nan 0.000 0.422 329 T N 2.240 116.698 114.554 -0.162 0.000 3.052 329 T HA -0.185 4.164 4.350 -0.001 0.000 0.270 329 T C 1.194 175.831 174.700 -0.104 0.000 1.181 329 T CA 1.720 63.747 62.100 -0.121 0.000 1.079 329 T CB -0.566 68.250 68.868 -0.087 0.000 0.817 329 T HN 0.732 nan 8.240 nan 0.000 0.592 330 K N 0.799 121.133 120.400 -0.110 0.000 2.438 330 K HA 0.349 4.669 4.320 -0.001 0.000 0.205 330 K C 0.354 176.905 176.600 -0.082 0.000 1.033 330 K CA -0.502 55.737 56.287 -0.080 0.000 1.089 330 K CB 0.514 32.980 32.500 -0.057 0.000 0.857 330 K HN 0.283 nan 8.250 nan 0.000 0.522 331 V N 0.431 120.265 119.914 -0.133 0.000 2.732 331 V HA 0.474 4.593 4.120 -0.001 0.000 0.297 331 V C -2.452 173.598 176.094 -0.074 0.000 1.060 331 V CA -2.012 60.225 62.300 -0.105 0.000 1.038 331 V CB 0.604 32.292 31.823 -0.225 0.000 1.003 331 V HN 0.128 nan 8.190 nan 0.000 0.481 332 P HA 0.142 nan 4.420 nan 0.000 0.270 332 P C -0.662 176.606 177.300 -0.053 0.000 1.223 332 P CA -0.004 63.078 63.100 -0.029 0.000 0.785 332 P CB 0.346 32.044 31.700 -0.004 0.000 0.923 333 Q N -0.060 119.704 119.800 -0.059 0.000 2.579 333 Q HA 0.129 4.468 4.340 -0.001 0.000 0.344 333 Q C -0.150 175.811 176.000 -0.064 0.000 0.997 333 Q CA -0.083 55.673 55.803 -0.079 0.000 0.991 333 Q CB -0.653 28.039 28.738 -0.076 0.000 1.279 333 Q HN 0.379 nan 8.270 nan 0.000 0.420 334 T N 3.660 118.186 114.554 -0.048 0.000 2.831 334 T HA 0.061 4.411 4.350 -0.001 0.000 0.291 334 T C -2.230 172.442 174.700 -0.046 0.000 0.981 334 T CA -0.745 61.334 62.100 -0.035 0.000 1.174 334 T CB 0.082 68.939 68.868 -0.019 0.000 0.929 334 T HN 0.179 nan 8.240 nan 0.000 0.532 335 P HA 0.183 nan 4.420 nan 0.000 0.265 335 P C -0.515 176.787 177.300 0.003 0.000 1.193 335 P CA 0.037 63.120 63.100 -0.028 0.000 0.765 335 P CB 0.452 32.130 31.700 -0.037 0.000 0.823 336 L N 2.569 123.814 121.223 0.036 0.000 2.323 336 L HA 0.379 4.719 4.340 -0.001 0.000 0.265 336 L C 1.627 178.573 176.870 0.126 0.000 1.012 336 L CA -0.786 54.115 54.840 0.102 0.000 0.820 336 L CB 1.339 43.454 42.059 0.094 0.000 1.334 336 L HN 0.532 nan 8.230 nan 0.000 0.427 337 H N -0.361 118.673 119.070 -0.061 0.000 2.551 337 H HA -0.048 4.508 4.556 -0.001 0.000 0.266 337 H C 1.179 176.466 175.328 -0.068 0.000 0.977 337 H CA 0.700 56.718 56.048 -0.049 0.000 1.163 337 H CB 0.371 30.102 29.762 -0.050 0.000 1.381 337 H HN 0.746 nan 8.280 nan 0.000 0.581 338 T N 0.364 114.933 114.554 0.025 0.000 2.620 338 T HA -0.260 4.090 4.350 -0.001 0.000 0.267 338 T C 2.260 176.851 174.700 -0.182 0.000 1.044 338 T CA 1.975 63.988 62.100 -0.144 0.000 1.161 338 T CB -0.342 68.373 68.868 -0.255 0.000 0.862 338 T HN 0.306 nan 8.240 nan 0.000 0.438 339 S N 0.057 115.669 115.700 -0.146 0.000 2.423 339 S HA -0.030 4.440 4.470 -0.001 0.000 0.231 339 S C 2.143 176.697 174.600 -0.077 0.000 1.014 339 S CA 0.837 58.950 58.200 -0.145 0.000 0.965 339 S CB -0.199 62.952 63.200 -0.082 0.000 0.785 339 S HN 0.396 nan 8.310 nan 0.000 0.495 340 R N 0.468 120.944 120.500 -0.040 0.000 2.057 340 R HA -0.020 4.320 4.340 -0.001 0.000 0.229 340 R C 2.038 178.334 176.300 -0.007 0.000 1.136 340 R CA 1.750 57.839 56.100 -0.019 0.000 0.952 340 R CB -0.524 29.769 30.300 -0.012 0.000 0.848 340 R HN 0.388 nan 8.270 nan 0.000 0.430 341 V N 1.754 121.674 119.914 0.011 0.000 2.427 341 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 341 V C 2.493 178.574 176.094 -0.022 0.000 1.051 341 V CA 1.358 63.674 62.300 0.027 0.000 1.048 341 V CB -0.477 31.403 31.823 0.095 0.000 0.666 341 V HN 0.315 nan 8.190 nan 0.000 0.456 342 L N -0.437 120.734 121.223 -0.086 0.000 2.046 342 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 342 L C 2.646 179.482 176.870 -0.056 0.000 1.077 342 L CA 1.793 56.561 54.840 -0.119 0.000 0.747 342 L CB -0.518 41.411 42.059 -0.217 0.000 0.896 342 L HN 0.305 nan 8.230 nan 0.000 0.432 343 K N 0.218 120.592 120.400 -0.042 0.000 2.002 343 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 343 K C 1.963 178.564 176.600 0.001 0.000 1.048 343 K CA 1.532 57.811 56.287 -0.014 0.000 0.930 343 K CB -0.043 32.448 32.500 -0.015 0.000 0.714 343 K HN 0.203 nan 8.250 nan 0.000 0.438 344 E N 0.537 120.736 120.200 -0.001 0.000 2.136 344 E HA -0.205 4.145 4.350 -0.001 0.000 0.202 344 E C -0.330 176.274 176.600 0.008 0.000 1.019 344 E CA 1.693 58.096 56.400 0.005 0.000 0.819 344 E CB -0.022 29.681 29.700 0.006 0.000 0.739 344 E HN 0.317 nan 8.360 nan 0.000 0.458 345 D N -0.020 120.383 120.400 0.005 0.000 2.505 345 D HA 0.090 4.729 4.640 -0.001 0.000 0.242 345 D C -0.291 176.034 176.300 0.041 0.000 1.136 345 D CA -0.130 53.875 54.000 0.009 0.000 0.954 345 D CB 0.969 41.760 40.800 -0.014 0.000 1.002 345 D HN -0.180 nan 8.370 nan 0.000 0.512 346 K N 0.773 121.214 120.400 0.070 0.000 2.668 346 K HA -0.046 4.274 4.320 -0.001 0.000 0.204 346 K C 1.443 178.146 176.600 0.173 0.000 1.016 346 K CA 0.097 56.469 56.287 0.142 0.000 1.131 346 K CB -0.153 32.454 32.500 0.179 0.000 0.891 346 K HN 0.379 nan 8.250 nan 0.000 0.499 347 E N 0.742 121.001 120.200 0.097 0.000 2.209 347 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 347 E C 0.854 177.501 176.600 0.079 0.000 0.993 347 E CA 0.878 57.323 56.400 0.076 0.000 0.819 347 E CB 0.185 29.894 29.700 0.015 0.000 0.745 347 E HN 0.256 nan 8.360 nan 0.000 0.477 348 R N -0.512 120.014 120.500 0.043 0.000 2.377 348 R HA -0.099 4.241 4.340 -0.001 0.000 0.207 348 R C -0.298 175.909 176.300 -0.156 0.000 1.075 348 R CA 0.410 56.480 56.100 -0.050 0.000 1.035 348 R CB -0.233 30.017 30.300 -0.084 0.000 0.857 348 R HN 0.209 nan 8.270 nan 0.000 0.475 349 W N 1.415 122.739 121.300 0.040 0.000 2.316 349 W HA 0.255 4.915 4.660 -0.001 0.000 0.339 349 W C 0.586 177.125 176.519 0.033 0.000 1.002 349 W CA -0.132 57.235 57.345 0.037 0.000 1.465 349 W CB 0.590 30.068 29.460 0.031 0.000 1.300 349 W HN 0.063 nan 8.180 nan 0.000 0.378 350 E N 0.000 120.332 120.200 0.221 0.000 2.725 350 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 350 E CA 0.000 56.490 56.400 0.150 0.000 0.976 350 E CB 0.000 29.752 29.700 0.086 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440