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 1xaj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLQTTYPSN NYPIYVEHGA IKYIGTYLNQ FDQSFLLIDE YVNQYFANKF DATA SEQUENCE DDIXXXXNVH KVIIPAGEKT KTFEQYQETL EYILSHHVTR NTAIIAVGGG DATA SEQUENCE ATGDFAGFVA ATLLRGVHFI QVPTTILAHD SSVGGKVGIN SKQGKNLIGA DATA SEQUENCE FYRPTAVIYD LDFLKTLPFK QILSGYAEVY KHALLNGESA TQDIEQHFKD DATA SEQUENCE REILQSLNGM DKYIAKGIET KLDIVVADEK EQGVRKFLNL GHTFGHAVEY DATA SEQUENCE YHKIPHGHAV MVGIIYQFIV ANALFDSKHD ISHYIQYLIQ LGYPLDMXXX DATA SEQUENCE XXXXXXXXYM LSDKKNDKQG VQMVLMRQFG DIVVQHVDQL TLQHACEQLK DATA SEQUENCE TY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.354 55.300 0.091 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 K N 3.353 123.753 120.400 0.001 0.000 2.616 2 K HA 0.590 4.910 4.320 0.000 0.000 0.255 2 K C -2.329 174.190 176.600 -0.135 0.000 0.995 2 K CA -0.564 55.652 56.287 -0.120 0.000 0.860 2 K CB 1.524 33.892 32.500 -0.221 0.000 1.264 2 K HN 0.771 nan 8.250 nan 0.000 0.451 3 L N 2.090 123.230 121.223 -0.138 0.000 2.347 3 L HA 0.620 4.960 4.340 0.000 0.000 0.268 3 L C -0.339 176.415 176.870 -0.193 0.000 1.019 3 L CA -0.961 53.803 54.840 -0.127 0.000 0.806 3 L CB 1.954 43.969 42.059 -0.073 0.000 1.339 3 L HN 0.731 nan 8.230 nan 0.000 0.463 4 Q N -0.653 119.027 119.800 -0.199 0.000 2.578 4 Q HA 0.293 4.633 4.340 0.000 0.000 0.284 4 Q C -1.424 174.383 176.000 -0.322 0.000 0.960 4 Q CA -0.680 54.961 55.803 -0.269 0.000 0.809 4 Q CB 2.369 30.972 28.738 -0.224 0.000 1.462 4 Q HN 0.731 nan 8.270 nan 0.000 0.392 5 T N -0.391 113.885 114.554 -0.463 0.000 2.907 5 T HA 0.341 4.691 4.350 0.000 0.000 0.298 5 T C 0.526 174.983 174.700 -0.405 0.000 1.017 5 T CA 0.023 61.806 62.100 -0.528 0.000 1.118 5 T CB 0.905 69.374 68.868 -0.666 0.000 0.948 5 T HN 0.633 nan 8.240 nan 0.000 0.531 6 T N 0.103 114.362 114.554 -0.492 0.000 3.327 6 T HA 0.347 4.697 4.350 0.000 0.000 0.244 6 T C -0.412 174.117 174.700 -0.286 0.000 1.074 6 T CA -0.784 61.129 62.100 -0.312 0.000 1.156 6 T CB -1.050 67.683 68.868 -0.226 0.000 1.087 6 T HN 0.628 nan 8.240 nan 0.000 0.575 7 Y N 0.908 121.173 120.300 -0.059 0.000 2.326 7 Y HA 0.337 4.887 4.550 0.000 0.000 0.324 7 Y C -1.018 174.866 175.900 -0.028 0.000 1.291 7 Y CA -2.647 55.432 58.100 -0.036 0.000 1.348 7 Y CB 0.513 38.961 38.460 -0.020 0.000 1.294 7 Y HN 0.106 nan 8.280 nan 0.000 0.525 8 P HA -0.198 nan 4.420 nan 0.000 0.218 8 P C -0.031 177.312 177.300 0.071 0.000 1.150 8 P CA 1.807 64.954 63.100 0.078 0.000 0.841 8 P CB 0.283 32.018 31.700 0.059 0.000 0.784 9 S N -4.120 111.641 115.700 0.102 0.000 2.654 9 S HA 0.259 4.729 4.470 0.000 0.000 0.267 9 S C -1.219 173.445 174.600 0.106 0.000 1.151 9 S CA -0.401 57.849 58.200 0.083 0.000 0.873 9 S CB -0.451 62.780 63.200 0.052 0.000 1.181 9 S HN 0.122 nan 8.310 nan 0.000 0.489 10 N N 0.747 119.500 118.700 0.089 0.000 2.738 10 N HA -0.138 4.602 4.740 0.000 0.000 0.249 10 N C -1.243 174.370 175.510 0.172 0.000 1.047 10 N CA 0.541 53.648 53.050 0.096 0.000 0.707 10 N CB -1.004 37.505 38.487 0.036 0.000 0.937 10 N HN 0.417 nan 8.380 nan 0.000 0.545 11 N N 0.762 119.562 118.700 0.166 0.000 2.456 11 N HA 0.365 5.105 4.740 0.000 0.000 0.296 11 N C -0.628 174.966 175.510 0.140 0.000 1.102 11 N CA -0.231 52.909 53.050 0.151 0.000 0.924 11 N CB 0.916 39.420 38.487 0.029 0.000 1.186 11 N HN 0.244 nan 8.380 nan 0.000 0.492 12 Y N -0.785 119.560 120.300 0.075 0.000 2.487 12 Y HA 0.729 5.279 4.550 0.000 0.000 0.337 12 Y C -2.767 173.130 175.900 -0.006 0.000 1.076 12 Y CA -2.759 55.365 58.100 0.041 0.000 1.115 12 Y CB 0.794 39.272 38.460 0.029 0.000 1.235 12 Y HN 0.339 nan 8.280 nan 0.000 0.468 13 P HA 0.439 nan 4.420 nan 0.000 0.281 13 P C -0.837 176.430 177.300 -0.055 0.000 1.264 13 P CA -0.387 62.629 63.100 -0.140 0.000 0.824 13 P CB 2.276 33.824 31.700 -0.254 0.000 1.092 14 I N 1.772 122.223 120.570 -0.199 0.000 2.623 14 I HA 0.219 4.389 4.170 0.000 0.000 0.275 14 I C -0.489 175.597 176.117 -0.052 0.000 1.108 14 I CA -0.734 60.563 61.300 -0.005 0.000 1.120 14 I CB 0.512 38.541 38.000 0.048 0.000 1.249 14 I HN 0.215 nan 8.210 nan 0.000 0.500 15 Y N 4.880 125.258 120.300 0.131 0.000 2.584 15 Y HA 0.257 4.807 4.550 0.000 0.000 0.351 15 Y C 0.372 176.415 175.900 0.238 0.000 1.030 15 Y CA -0.386 57.798 58.100 0.139 0.000 1.332 15 Y CB 0.497 39.040 38.460 0.138 0.000 1.148 15 Y HN 0.188 nan 8.280 nan 0.000 0.528 16 V N 4.587 124.679 119.914 0.296 0.000 2.357 16 V HA 0.556 4.676 4.120 0.000 0.000 0.284 16 V C -0.442 175.733 176.094 0.136 0.000 1.018 16 V CA -0.798 61.637 62.300 0.225 0.000 0.841 16 V CB 0.963 32.893 31.823 0.179 0.000 0.991 16 V HN 0.844 nan 8.190 nan 0.000 0.437 17 E N 2.966 123.202 120.200 0.060 0.000 2.382 17 E HA 0.259 4.609 4.350 0.000 0.000 0.280 17 E C -1.500 175.055 176.600 -0.076 0.000 1.161 17 E CA -1.017 55.393 56.400 0.016 0.000 0.905 17 E CB 0.729 30.520 29.700 0.153 0.000 1.268 17 E HN 0.587 nan 8.360 nan 0.000 0.426 18 H N 0.242 119.311 119.070 -0.002 0.000 2.929 18 H HA 0.288 4.844 4.556 -0.000 0.000 0.317 18 H C 1.159 176.447 175.328 -0.066 0.000 1.031 18 H CA 1.843 57.863 56.048 -0.046 0.000 1.466 18 H CB 1.302 31.042 29.762 -0.038 0.000 1.482 18 H HN 0.989 nan 8.280 nan 0.000 0.561 19 G N 2.431 111.207 108.800 -0.040 0.000 2.143 19 G HA2 -0.337 3.623 3.960 0.000 0.000 0.249 19 G HA3 -0.337 3.623 3.960 0.000 0.000 0.249 19 G C 1.223 176.049 174.900 -0.123 0.000 0.981 19 G CA 0.337 45.375 45.100 -0.103 0.000 0.665 19 G HN 0.784 nan 8.290 nan 0.000 0.528 20 A N -0.012 122.784 122.820 -0.040 0.000 2.248 20 A HA 0.315 4.635 4.320 0.000 0.000 0.210 20 A C 2.057 179.655 177.584 0.025 0.000 1.174 20 A CA 1.390 53.441 52.037 0.025 0.000 0.750 20 A CB -0.265 18.911 19.000 0.293 0.000 0.780 20 A HN 1.351 nan 8.150 nan 0.000 0.478 21 I N -0.036 120.531 120.570 -0.004 0.000 2.850 21 I HA -0.274 3.896 4.170 0.000 0.000 0.266 21 I C 2.188 178.311 176.117 0.010 0.000 1.257 21 I CA 1.826 63.171 61.300 0.076 0.000 1.465 21 I CB -0.159 37.825 38.000 -0.027 0.000 1.091 21 I HN 0.577 nan 8.210 nan 0.000 0.467 22 K N -0.064 120.238 120.400 -0.163 0.000 2.155 22 K HA -0.193 4.127 4.320 0.000 0.000 0.203 22 K C 1.512 178.000 176.600 -0.186 0.000 1.052 22 K CA 1.285 57.438 56.287 -0.223 0.000 0.948 22 K CB -0.661 31.614 32.500 -0.375 0.000 0.728 22 K HN 0.273 nan 8.250 nan 0.000 0.448 23 Y N 1.665 121.924 120.300 -0.069 0.000 2.680 23 Y HA 0.061 4.611 4.550 -0.000 0.000 0.303 23 Y C 1.782 177.687 175.900 0.009 0.000 1.166 23 Y CA -0.027 57.978 58.100 -0.157 0.000 1.344 23 Y CB -0.484 37.691 38.460 -0.475 0.000 1.002 23 Y HN 0.025 nan 8.280 nan 0.000 0.537 24 I N -0.785 119.911 120.570 0.210 0.000 2.252 24 I HA -0.214 3.956 4.170 0.000 0.000 0.245 24 I C 2.614 178.863 176.117 0.219 0.000 1.102 24 I CA 1.463 62.918 61.300 0.258 0.000 1.385 24 I CB -0.701 37.440 38.000 0.234 0.000 1.064 24 I HN 0.278 nan 8.210 nan 0.000 0.414 25 G N 0.372 109.249 108.800 0.128 0.000 2.422 25 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 25 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 25 G C 1.592 176.506 174.900 0.023 0.000 1.140 25 G CA 1.224 46.372 45.100 0.079 0.000 0.775 25 G HN 0.467 nan 8.290 nan 0.000 0.545 26 T N -3.223 111.317 114.554 -0.025 0.000 3.228 26 T HA 0.101 4.451 4.350 0.000 0.000 0.261 26 T C 1.507 176.007 174.700 -0.333 0.000 1.171 26 T CA 0.669 62.668 62.100 -0.168 0.000 1.056 26 T CB -0.303 68.437 68.868 -0.212 0.000 0.938 26 T HN 0.337 nan 8.240 nan 0.000 0.539 27 Y N -0.650 119.595 120.300 -0.091 0.000 2.784 27 Y HA 0.462 5.012 4.550 0.000 0.000 0.267 27 Y C 2.053 177.693 175.900 -0.435 0.000 1.117 27 Y CA -0.943 57.014 58.100 -0.239 0.000 1.231 27 Y CB -0.126 38.286 38.460 -0.079 0.000 1.441 27 Y HN 0.024 nan 8.280 nan 0.000 0.469 28 L N 0.693 121.933 121.223 0.028 0.000 2.011 28 L HA -0.364 3.976 4.340 0.000 0.000 0.225 28 L C 0.902 177.749 176.870 -0.038 0.000 1.084 28 L CA 1.822 56.706 54.840 0.074 0.000 0.791 28 L CB -0.510 41.637 42.059 0.147 0.000 0.898 28 L HN 0.330 nan 8.230 nan 0.000 0.440 29 N N 0.422 119.089 118.700 -0.056 0.000 2.586 29 N HA -0.128 4.612 4.740 0.000 0.000 0.206 29 N C 1.137 176.585 175.510 -0.102 0.000 1.377 29 N CA 0.503 53.526 53.050 -0.045 0.000 0.871 29 N CB 0.022 38.491 38.487 -0.030 0.000 1.107 29 N HN 0.662 nan 8.380 nan 0.000 0.462 30 Q N -1.291 118.366 119.800 -0.239 0.000 2.157 30 Q HA 0.140 4.480 4.340 0.000 0.000 0.235 30 Q C -0.676 175.207 176.000 -0.196 0.000 0.803 30 Q CA -0.145 55.495 55.803 -0.272 0.000 0.967 30 Q CB 0.348 28.840 28.738 -0.410 0.000 1.150 30 Q HN -0.081 nan 8.270 nan 0.000 0.482 31 F N 1.828 121.805 119.950 0.045 0.000 2.458 31 F HA 0.367 4.894 4.527 0.000 0.000 0.330 31 F C 1.069 176.915 175.800 0.077 0.000 1.082 31 F CA -1.408 56.632 58.000 0.066 0.000 0.995 31 F CB 1.238 40.289 39.000 0.084 0.000 1.170 31 F HN -0.147 nan 8.300 nan 0.000 0.478 32 D N 0.434 121.015 120.400 0.301 0.000 2.137 32 D HA -0.142 4.498 4.640 0.000 0.000 0.193 32 D C 0.565 176.963 176.300 0.163 0.000 0.993 32 D CA 1.654 55.766 54.000 0.187 0.000 0.846 32 D CB 0.092 40.988 40.800 0.160 0.000 0.990 32 D HN 0.562 nan 8.370 nan 0.000 0.448 33 Q N -0.789 119.094 119.800 0.138 0.000 2.990 33 Q HA 0.588 4.928 4.340 0.000 0.000 0.255 33 Q C -0.971 175.061 176.000 0.054 0.000 1.040 33 Q CA -0.644 55.178 55.803 0.033 0.000 0.897 33 Q CB 2.288 30.918 28.738 -0.181 0.000 1.429 33 Q HN -0.091 nan 8.270 nan 0.000 0.497 34 S N 0.145 115.786 115.700 -0.099 0.000 2.616 34 S HA 0.384 4.854 4.470 0.000 0.000 0.276 34 S C -1.774 172.736 174.600 -0.151 0.000 1.159 34 S CA -0.586 57.603 58.200 -0.017 0.000 1.000 34 S CB 0.385 63.663 63.200 0.131 0.000 1.117 34 S HN 0.368 nan 8.310 nan 0.000 0.464 35 F N 2.993 122.958 119.950 0.024 0.000 2.313 35 F HA 0.415 4.942 4.527 -0.000 0.000 0.369 35 F C 0.201 176.013 175.800 0.020 0.000 1.109 35 F CA -0.592 57.422 58.000 0.022 0.000 1.132 35 F CB 0.789 39.765 39.000 -0.040 0.000 1.291 35 F HN 0.438 nan 8.300 nan 0.000 0.496 36 L N 5.463 126.775 121.223 0.149 0.000 2.325 36 L HA 0.370 4.710 4.340 0.000 0.000 0.284 36 L C -1.149 175.758 176.870 0.061 0.000 1.089 36 L CA -0.513 54.363 54.840 0.061 0.000 0.836 36 L CB 0.073 42.124 42.059 -0.013 0.000 1.184 36 L HN 0.382 nan 8.230 nan 0.000 0.444 37 L N 7.176 128.434 121.223 0.059 0.000 2.265 37 L HA 0.486 4.826 4.340 0.000 0.000 0.288 37 L C -0.169 176.716 176.870 0.024 0.000 1.058 37 L CA 0.391 55.271 54.840 0.067 0.000 0.809 37 L CB 1.267 43.396 42.059 0.118 0.000 1.179 37 L HN 0.571 nan 8.230 nan 0.000 0.429 38 I N 2.206 122.785 120.570 0.015 0.000 2.582 38 I HA 0.309 4.479 4.170 0.000 0.000 0.292 38 I C -0.432 175.704 176.117 0.033 0.000 1.066 38 I CA -0.732 60.571 61.300 0.005 0.000 1.053 38 I CB 1.749 39.739 38.000 -0.017 0.000 1.241 38 I HN 0.526 nan 8.210 nan 0.000 0.421 39 D N 5.668 126.093 120.400 0.043 0.000 2.506 39 D HA -0.107 4.533 4.640 0.000 0.000 0.234 39 D C 0.946 177.278 176.300 0.053 0.000 1.143 39 D CA 0.700 54.717 54.000 0.028 0.000 0.871 39 D CB 1.227 42.063 40.800 0.061 0.000 1.190 39 D HN 0.741 nan 8.370 nan 0.000 0.459 40 E N 3.107 123.286 120.200 -0.036 0.000 2.058 40 E HA -0.251 4.099 4.350 0.000 0.000 0.194 40 E C 1.521 178.224 176.600 0.172 0.000 0.997 40 E CA 1.270 57.669 56.400 -0.002 0.000 0.801 40 E CB -0.106 29.515 29.700 -0.132 0.000 0.746 40 E HN 0.713 nan 8.360 nan 0.000 0.450 41 Y N -0.099 120.272 120.300 0.118 0.000 2.200 41 Y HA -0.180 4.370 4.550 -0.000 0.000 0.290 41 Y C 2.559 178.650 175.900 0.319 0.000 1.137 41 Y CA 0.462 58.665 58.100 0.171 0.000 1.163 41 Y CB 0.101 38.685 38.460 0.206 0.000 0.988 41 Y HN -0.013 nan 8.280 nan 0.000 0.518 42 V N 0.552 120.768 119.914 0.504 0.000 2.392 42 V HA -0.346 3.774 4.120 0.000 0.000 0.249 42 V C 1.921 178.345 176.094 0.549 0.000 1.059 42 V CA 2.155 64.795 62.300 0.567 0.000 1.051 42 V CB -0.828 31.220 31.823 0.375 0.000 0.658 42 V HN 0.453 nan 8.190 nan 0.000 0.455 43 N N 0.053 118.971 118.700 0.364 0.000 2.043 43 N HA -0.225 4.515 4.740 0.000 0.000 0.193 43 N C 1.941 177.612 175.510 0.269 0.000 1.037 43 N CA 1.755 54.989 53.050 0.305 0.000 0.851 43 N CB -0.232 38.371 38.487 0.193 0.000 1.027 43 N HN 0.412 nan 8.380 nan 0.000 0.422 44 Q N -0.644 119.273 119.800 0.195 0.000 2.062 44 Q HA -0.225 4.115 4.340 0.000 0.000 0.209 44 Q C 2.003 178.008 176.000 0.008 0.000 0.996 44 Q CA 1.709 57.547 55.803 0.058 0.000 0.859 44 Q CB -0.743 27.972 28.738 -0.038 0.000 0.920 44 Q HN 0.584 nan 8.270 nan 0.000 0.415 45 Y N -0.581 119.723 120.300 0.007 0.000 2.070 45 Y HA -0.195 4.355 4.550 0.000 0.000 0.280 45 Y C 1.397 177.002 175.900 -0.493 0.000 1.148 45 Y CA 1.279 59.198 58.100 -0.301 0.000 1.125 45 Y CB -0.197 38.034 38.460 -0.382 0.000 0.975 45 Y HN 0.057 nan 8.280 nan 0.000 0.492 46 F N -1.655 118.534 119.950 0.398 0.000 2.908 46 F HA 0.473 5.000 4.527 -0.000 0.000 0.328 46 F C 1.327 177.317 175.800 0.316 0.000 1.211 46 F CA -0.185 57.996 58.000 0.302 0.000 1.291 46 F CB -0.466 38.748 39.000 0.355 0.000 0.962 46 F HN -0.070 nan 8.300 nan 0.000 0.505 47 A N 0.340 123.368 122.820 0.346 0.000 1.972 47 A HA -0.181 4.139 4.320 0.000 0.000 0.219 47 A C 2.164 179.904 177.584 0.260 0.000 1.169 47 A CA 1.844 54.063 52.037 0.303 0.000 0.635 47 A CB -0.299 18.812 19.000 0.184 0.000 0.810 47 A HN 0.402 nan 8.150 nan 0.000 0.446 48 N N -0.516 118.294 118.700 0.182 0.000 2.251 48 N HA -0.072 4.668 4.740 0.000 0.000 0.181 48 N C 1.554 177.112 175.510 0.080 0.000 1.019 48 N CA 1.082 54.203 53.050 0.119 0.000 0.862 48 N CB -0.324 38.205 38.487 0.070 0.000 0.992 48 N HN 0.560 nan 8.380 nan 0.000 0.429 49 K N 0.117 120.529 120.400 0.020 0.000 2.442 49 K HA -0.060 4.260 4.320 0.000 0.000 0.199 49 K C 0.268 176.678 176.600 -0.317 0.000 1.044 49 K CA 0.914 57.092 56.287 -0.180 0.000 0.941 49 K CB -0.024 32.314 32.500 -0.269 0.000 0.759 49 K HN 0.053 nan 8.250 nan 0.000 0.472 50 F N -0.431 119.617 119.950 0.164 0.000 2.682 50 F HA 0.144 4.671 4.527 -0.000 0.000 0.308 50 F C 0.953 176.814 175.800 0.102 0.000 1.093 50 F CA -0.346 57.736 58.000 0.138 0.000 1.244 50 F CB 0.420 39.517 39.000 0.162 0.000 1.052 50 F HN -0.063 nan 8.300 nan 0.000 0.573 51 D N 0.704 121.231 120.400 0.211 0.000 2.265 51 D HA -0.170 4.470 4.640 0.000 0.000 0.208 51 D C 1.495 177.864 176.300 0.114 0.000 0.977 51 D CA 1.256 55.343 54.000 0.145 0.000 0.871 51 D CB -0.179 40.681 40.800 0.100 0.000 0.925 51 D HN 0.140 nan 8.370 nan 0.000 0.485 52 D N -0.060 120.405 120.400 0.108 0.000 2.203 52 D HA -0.099 4.541 4.640 0.000 0.000 0.199 52 D C 1.159 177.514 176.300 0.091 0.000 0.997 52 D CA 0.877 54.926 54.000 0.082 0.000 0.863 52 D CB -0.027 40.817 40.800 0.074 0.000 0.928 52 D HN 0.453 nan 8.370 nan 0.000 0.458 59 V N 2.254 122.252 119.914 0.139 0.000 2.459 59 V HA 0.521 4.641 4.120 0.000 0.000 0.295 59 V C -1.147 175.010 176.094 0.105 0.000 1.029 59 V CA -0.351 62.037 62.300 0.147 0.000 0.874 59 V CB 1.318 33.194 31.823 0.088 0.000 0.985 59 V HN 0.214 nan 8.190 nan 0.000 0.438 60 H N 2.276 121.249 119.070 -0.162 0.000 2.658 60 H HA 0.450 5.006 4.556 -0.000 0.000 0.337 60 H C -0.278 175.070 175.328 0.033 0.000 1.009 60 H CA -0.834 55.171 56.048 -0.073 0.000 1.231 60 H CB 1.245 30.913 29.762 -0.156 0.000 1.508 60 H HN 0.591 nan 8.280 nan 0.000 0.517 61 K N 2.497 122.988 120.400 0.152 0.000 2.368 61 K HA 0.399 4.719 4.320 0.000 0.000 0.282 61 K C -0.956 175.716 176.600 0.120 0.000 1.035 61 K CA -0.338 56.020 56.287 0.118 0.000 0.973 61 K CB 0.486 33.038 32.500 0.086 0.000 0.957 61 K HN 0.376 nan 8.250 nan 0.000 0.474 62 V N 6.452 126.415 119.914 0.082 0.000 2.409 62 V HA 0.276 4.396 4.120 0.000 0.000 0.290 62 V C -0.332 175.755 176.094 -0.012 0.000 1.017 62 V CA -0.983 61.317 62.300 -0.000 0.000 0.841 62 V CB 1.082 32.905 31.823 -0.001 0.000 1.003 62 V HN 0.675 nan 8.190 nan 0.000 0.426 63 I N 6.523 127.073 120.570 -0.033 0.000 2.379 63 I HA 0.383 4.553 4.170 0.000 0.000 0.290 63 I C 0.259 176.344 176.117 -0.054 0.000 1.063 63 I CA 0.145 61.434 61.300 -0.019 0.000 1.351 63 I CB 0.898 38.895 38.000 -0.004 0.000 1.410 63 I HN 0.624 nan 8.210 nan 0.000 0.505 64 I N 5.596 126.137 120.570 -0.047 0.000 2.607 64 I HA 0.628 4.798 4.170 0.000 0.000 0.305 64 I C -2.581 173.453 176.117 -0.138 0.000 0.995 64 I CA -2.573 58.668 61.300 -0.099 0.000 1.148 64 I CB 1.527 39.485 38.000 -0.071 0.000 1.323 64 I HN 0.201 nan 8.210 nan 0.000 0.461 65 P HA -0.068 nan 4.420 nan 0.000 0.269 65 P C -0.666 176.490 177.300 -0.240 0.000 1.200 65 P CA 0.097 63.072 63.100 -0.209 0.000 0.779 65 P CB 0.344 31.913 31.700 -0.219 0.000 0.841 66 A N 2.531 125.146 122.820 -0.341 0.000 2.404 66 A HA 0.501 4.821 4.320 0.000 0.000 0.273 66 A C 1.291 178.722 177.584 -0.255 0.000 1.144 66 A CA 0.554 52.309 52.037 -0.470 0.000 0.806 66 A CB -1.271 17.068 19.000 -1.102 0.000 1.080 66 A HN 0.805 nan 8.150 nan 0.000 0.509 67 G N 2.264 110.977 108.800 -0.145 0.000 2.634 67 G HA2 -0.389 3.571 3.960 0.000 0.000 0.309 67 G HA3 -0.389 3.571 3.960 0.000 0.000 0.309 67 G C 0.879 175.733 174.900 -0.077 0.000 1.265 67 G CA 0.962 46.023 45.100 -0.065 0.000 0.998 67 G HN 1.077 nan 8.290 nan 0.000 0.551 68 E N 0.898 121.070 120.200 -0.046 0.000 2.455 68 E HA -0.006 4.344 4.350 0.000 0.000 0.202 68 E C 2.229 178.792 176.600 -0.062 0.000 1.045 68 E CA 1.722 58.097 56.400 -0.041 0.000 0.872 68 E CB -0.180 29.521 29.700 0.000 0.000 0.792 68 E HN 0.585 nan 8.360 nan 0.000 0.542 69 K N -1.521 118.822 120.400 -0.095 0.000 2.459 69 K HA 0.027 4.347 4.320 0.000 0.000 0.193 69 K C 1.709 178.208 176.600 -0.169 0.000 1.030 69 K CA 0.985 57.207 56.287 -0.108 0.000 1.026 69 K CB 0.258 32.691 32.500 -0.112 0.000 0.809 69 K HN -0.033 nan 8.250 nan 0.000 0.504 70 T N 0.686 115.096 114.554 -0.239 0.000 3.057 70 T HA 0.055 4.405 4.350 0.000 0.000 0.254 70 T C 0.426 174.820 174.700 -0.510 0.000 1.094 70 T CA 0.331 62.165 62.100 -0.444 0.000 1.088 70 T CB 0.158 68.701 68.868 -0.541 0.000 0.934 70 T HN 0.007 nan 8.240 nan 0.000 0.497 71 K N 3.380 123.632 120.400 -0.248 0.000 2.480 71 K HA 0.200 4.520 4.320 0.000 0.000 0.241 71 K C -0.129 176.402 176.600 -0.114 0.000 1.261 71 K CA -0.217 55.992 56.287 -0.130 0.000 1.193 71 K CB 0.054 32.494 32.500 -0.100 0.000 1.598 71 K HN 0.388 nan 8.250 nan 0.000 0.278 72 T N -3.689 110.815 114.554 -0.084 0.000 2.883 72 T HA 0.338 4.688 4.350 0.000 0.000 0.296 72 T C 0.791 175.534 174.700 0.072 0.000 1.117 72 T CA -0.895 61.192 62.100 -0.022 0.000 1.006 72 T CB 0.612 69.511 68.868 0.052 0.000 1.191 72 T HN 0.070 nan 8.240 nan 0.000 0.508 73 F N 0.872 120.894 119.950 0.120 0.000 2.075 73 F HA 0.010 4.537 4.527 0.000 0.000 0.297 73 F C 2.531 178.457 175.800 0.209 0.000 1.113 73 F CA 1.541 59.666 58.000 0.209 0.000 1.218 73 F CB -0.706 38.376 39.000 0.136 0.000 0.984 73 F HN 0.608 nan 8.300 nan 0.000 0.472 74 E N 0.074 120.482 120.200 0.346 0.000 2.086 74 E HA -0.311 4.039 4.350 0.000 0.000 0.205 74 E C 2.028 178.711 176.600 0.137 0.000 1.027 74 E CA 1.820 58.330 56.400 0.183 0.000 0.830 74 E CB -0.498 29.271 29.700 0.115 0.000 0.751 74 E HN 0.268 nan 8.360 nan 0.000 0.456 75 Q N -0.714 119.149 119.800 0.105 0.000 2.167 75 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 75 Q C 1.873 177.999 176.000 0.210 0.000 0.970 75 Q CA 1.370 57.189 55.803 0.026 0.000 0.855 75 Q CB -0.398 28.229 28.738 -0.186 0.000 0.911 75 Q HN 0.587 nan 8.270 nan 0.000 0.438 76 Y N 0.169 120.605 120.300 0.226 0.000 2.133 76 Y HA -0.249 4.301 4.550 0.000 0.000 0.287 76 Y C 2.408 178.385 175.900 0.130 0.000 1.134 76 Y CA 2.093 60.393 58.100 0.334 0.000 1.133 76 Y CB -0.081 38.526 38.460 0.245 0.000 0.987 76 Y HN 0.277 nan 8.280 nan 0.000 0.502 77 Q N 0.460 120.278 119.800 0.031 0.000 2.050 77 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 77 Q C 2.292 178.236 176.000 -0.095 0.000 0.980 77 Q CA 2.069 57.804 55.803 -0.112 0.000 0.840 77 Q CB -0.328 28.432 28.738 0.035 0.000 0.898 77 Q HN 0.685 nan 8.270 nan 0.000 0.424 78 E N -0.677 119.521 120.200 -0.003 0.000 2.033 78 E HA -0.210 4.140 4.350 0.000 0.000 0.199 78 E C 1.868 178.468 176.600 -0.001 0.000 1.011 78 E CA 2.051 58.455 56.400 0.006 0.000 0.815 78 E CB -0.079 29.633 29.700 0.020 0.000 0.755 78 E HN 0.413 nan 8.360 nan 0.000 0.451 79 T N 1.431 115.996 114.554 0.018 0.000 2.720 79 T HA -0.171 4.179 4.350 0.000 0.000 0.268 79 T C 1.897 176.525 174.700 -0.120 0.000 1.037 79 T CA 1.178 63.282 62.100 0.006 0.000 1.144 79 T CB -0.215 68.782 68.868 0.215 0.000 0.864 79 T HN 0.133 nan 8.240 nan 0.000 0.444 80 L N 0.679 121.757 121.223 -0.243 0.000 1.976 80 L HA -0.102 4.238 4.340 0.000 0.000 0.209 80 L C 2.974 179.698 176.870 -0.243 0.000 1.071 80 L CA 1.313 55.944 54.840 -0.348 0.000 0.746 80 L CB -0.454 41.294 42.059 -0.520 0.000 0.890 80 L HN 0.175 nan 8.230 nan 0.000 0.432 81 E N -0.530 119.565 120.200 -0.175 0.000 2.097 81 E HA -0.307 4.043 4.350 0.000 0.000 0.196 81 E C 1.983 178.525 176.600 -0.097 0.000 1.000 81 E CA 1.788 58.115 56.400 -0.122 0.000 0.804 81 E CB -0.509 29.146 29.700 -0.074 0.000 0.740 81 E HN 0.500 nan 8.360 nan 0.000 0.454 82 Y N 1.281 121.480 120.300 -0.167 0.000 2.128 82 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 82 Y C 2.230 177.958 175.900 -0.287 0.000 1.154 82 Y CA 1.523 59.532 58.100 -0.152 0.000 1.149 82 Y CB -0.313 38.065 38.460 -0.137 0.000 0.976 82 Y HN -0.064 nan 8.280 nan 0.000 0.505 83 I N -0.358 120.057 120.570 -0.258 0.000 2.315 83 I HA -0.298 3.872 4.170 0.000 0.000 0.248 83 I C 2.173 178.006 176.117 -0.472 0.000 1.117 83 I CA 1.141 62.028 61.300 -0.689 0.000 1.404 83 I CB -0.409 37.104 38.000 -0.812 0.000 1.071 83 I HN 0.236 nan 8.210 nan 0.000 0.419 84 L N 0.494 121.536 121.223 -0.302 0.000 2.275 84 L HA -0.133 4.207 4.340 0.000 0.000 0.215 84 L C 2.332 179.094 176.870 -0.180 0.000 1.119 84 L CA 1.086 55.802 54.840 -0.206 0.000 0.790 84 L CB -0.497 41.453 42.059 -0.182 0.000 0.919 84 L HN 0.326 nan 8.230 nan 0.000 0.443 85 S N -1.979 113.619 115.700 -0.170 0.000 2.851 85 S HA -0.065 4.405 4.470 0.000 0.000 0.227 85 S C 0.687 175.182 174.600 -0.175 0.000 0.958 85 S CA 0.090 58.172 58.200 -0.197 0.000 0.990 85 S CB -0.522 62.565 63.200 -0.188 0.000 0.790 85 S HN 0.461 nan 8.310 nan 0.000 0.509 86 H N 0.529 119.412 119.070 -0.312 0.000 2.575 86 H HA 0.338 4.894 4.556 -0.000 0.000 0.256 86 H C -0.163 175.150 175.328 -0.027 0.000 1.162 86 H CA -0.643 55.324 56.048 -0.135 0.000 0.969 86 H CB -0.293 29.533 29.762 0.106 0.000 1.796 86 H HN 0.404 nan 8.280 nan 0.000 0.607 87 H N -0.780 118.327 119.070 0.062 0.000 2.684 87 H HA -0.158 4.398 4.556 -0.000 0.000 0.309 87 H C 0.753 176.117 175.328 0.060 0.000 1.102 87 H CA 0.894 56.963 56.048 0.036 0.000 1.147 87 H CB -2.171 27.602 29.762 0.019 0.000 1.391 87 H HN 0.375 nan 8.280 nan 0.000 0.398 88 V N -0.341 119.663 119.914 0.150 0.000 3.524 88 V HA 0.344 4.464 4.120 0.000 0.000 0.303 88 V C 1.091 177.242 176.094 0.096 0.000 1.130 88 V CA 0.596 62.982 62.300 0.145 0.000 1.225 88 V CB 1.411 33.296 31.823 0.104 0.000 1.056 88 V HN 0.535 nan 8.190 nan 0.000 0.495 89 T N 0.712 115.321 114.554 0.092 0.000 2.907 89 T HA 0.542 4.892 4.350 0.000 0.000 0.290 89 T C 0.649 175.380 174.700 0.052 0.000 1.066 89 T CA -0.725 61.417 62.100 0.069 0.000 1.012 89 T CB 1.710 70.629 68.868 0.086 0.000 1.184 89 T HN 0.632 nan 8.240 nan 0.000 0.522 90 R N 0.111 120.632 120.500 0.034 0.000 2.193 90 R HA -0.022 4.318 4.340 0.000 0.000 0.229 90 R C 1.040 177.357 176.300 0.028 0.000 1.110 90 R CA 1.109 57.209 56.100 -0.000 0.000 0.988 90 R CB -0.339 29.957 30.300 -0.005 0.000 0.871 90 R HN 0.561 nan 8.270 nan 0.000 0.458 91 N N 0.694 119.480 118.700 0.143 0.000 2.466 91 N HA 0.007 4.747 4.740 0.000 0.000 0.251 91 N C -0.949 174.766 175.510 0.342 0.000 1.164 91 N CA 0.142 53.388 53.050 0.328 0.000 0.888 91 N CB 0.386 39.057 38.487 0.307 0.000 1.177 91 N HN -0.037 nan 8.380 nan 0.000 0.498 92 T N -0.454 114.212 114.554 0.187 0.000 2.897 92 T HA 0.780 5.130 4.350 0.000 0.000 0.278 92 T C -0.496 174.173 174.700 -0.053 0.000 0.981 92 T CA -0.566 61.603 62.100 0.116 0.000 0.973 92 T CB 1.526 70.470 68.868 0.128 0.000 1.092 92 T HN 0.187 nan 8.240 nan 0.000 0.543 93 A N 1.095 123.822 122.820 -0.156 0.000 2.520 93 A HA 0.709 5.029 4.320 0.000 0.000 0.298 93 A C -1.402 176.147 177.584 -0.058 0.000 1.051 93 A CA -0.687 51.144 52.037 -0.345 0.000 0.690 93 A CB 1.114 19.395 19.000 -1.198 0.000 1.281 93 A HN 0.615 nan 8.150 nan 0.000 0.402 94 I N 2.271 122.856 120.570 0.024 0.000 2.354 94 I HA 0.388 4.558 4.170 0.000 0.000 0.292 94 I C -0.542 175.665 176.117 0.150 0.000 0.989 94 I CA -0.321 61.058 61.300 0.133 0.000 1.188 94 I CB 1.122 39.212 38.000 0.149 0.000 1.342 94 I HN 0.498 nan 8.210 nan 0.000 0.457 95 I N 5.446 126.075 120.570 0.097 0.000 2.405 95 I HA 0.341 4.511 4.170 0.000 0.000 0.280 95 I C 0.481 176.606 176.117 0.013 0.000 1.027 95 I CA -0.592 60.719 61.300 0.019 0.000 1.161 95 I CB 1.614 39.620 38.000 0.011 0.000 1.300 95 I HN 0.617 nan 8.210 nan 0.000 0.463 96 A N 7.028 129.850 122.820 0.003 0.000 2.437 96 A HA 0.464 4.784 4.320 0.000 0.000 0.303 96 A C -0.099 177.440 177.584 -0.075 0.000 1.324 96 A CA -0.186 51.872 52.037 0.035 0.000 0.983 96 A CB -0.065 19.020 19.000 0.141 0.000 1.142 96 A HN 0.483 nan 8.150 nan 0.000 0.541 97 V N 3.604 123.456 119.914 -0.102 0.000 2.277 97 V HA 0.711 4.831 4.120 0.000 0.000 0.269 97 V C 0.791 176.809 176.094 -0.127 0.000 1.036 97 V CA 0.800 62.986 62.300 -0.191 0.000 0.821 97 V CB -0.012 31.587 31.823 -0.373 0.000 1.052 97 V HN 1.397 nan 8.190 nan 0.000 0.462 98 G N 3.337 112.050 108.800 -0.146 0.000 2.367 98 G HA2 0.488 4.448 3.960 0.000 0.000 0.272 98 G HA3 0.488 4.448 3.960 0.000 0.000 0.272 98 G C -0.106 174.750 174.900 -0.074 0.000 1.271 98 G CA 0.002 45.054 45.100 -0.079 0.000 0.893 98 G HN 0.836 nan 8.290 nan 0.000 0.485 99 G N -1.067 107.726 108.800 -0.011 0.000 2.509 99 G HA2 0.532 4.492 3.960 0.000 0.000 0.269 99 G HA3 0.532 4.492 3.960 0.000 0.000 0.269 99 G C 1.449 176.352 174.900 0.006 0.000 1.416 99 G CA 0.633 45.736 45.100 0.004 0.000 1.052 99 G HN 1.662 nan 8.290 nan 0.000 0.542 100 G N -0.291 108.520 108.800 0.018 0.000 2.440 100 G HA2 0.024 3.984 3.960 0.000 0.000 0.218 100 G HA3 0.024 3.984 3.960 0.000 0.000 0.218 100 G C 1.962 176.865 174.900 0.006 0.000 1.154 100 G CA 1.873 46.978 45.100 0.009 0.000 0.767 100 G HN 0.902 nan 8.290 nan 0.000 0.552 101 A N 0.117 122.939 122.820 0.004 0.000 1.877 101 A HA -0.029 4.291 4.320 0.000 0.000 0.216 101 A C 2.519 180.136 177.584 0.054 0.000 1.186 101 A CA 2.466 54.502 52.037 -0.002 0.000 0.620 101 A CB -0.958 18.030 19.000 -0.020 0.000 0.822 101 A HN 0.291 nan 8.150 nan 0.000 0.443 102 T N -0.568 114.022 114.554 0.060 0.000 2.821 102 T HA 0.004 4.354 4.350 0.000 0.000 0.267 102 T C 1.883 176.686 174.700 0.170 0.000 1.046 102 T CA 1.416 63.587 62.100 0.119 0.000 1.139 102 T CB -0.418 68.489 68.868 0.065 0.000 0.871 102 T HN 0.583 nan 8.240 nan 0.000 0.454 103 G N 0.923 109.795 108.800 0.119 0.000 2.408 103 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 103 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 103 G C 1.284 176.295 174.900 0.185 0.000 1.156 103 G CA 0.583 45.794 45.100 0.185 0.000 0.793 103 G HN 0.346 nan 8.290 nan 0.000 0.535 104 D N 0.096 120.545 120.400 0.082 0.000 2.092 104 D HA -0.119 4.521 4.640 0.000 0.000 0.193 104 D C 1.935 178.232 176.300 -0.005 0.000 0.994 104 D CA 0.644 54.641 54.000 -0.006 0.000 0.828 104 D CB -0.410 40.354 40.800 -0.060 0.000 0.963 104 D HN 0.227 nan 8.370 nan 0.000 0.450 105 F N 1.550 121.467 119.950 -0.056 0.000 2.026 105 F HA -0.186 4.341 4.527 0.000 0.000 0.296 105 F C 2.188 177.989 175.800 0.001 0.000 1.133 105 F CA 2.007 59.996 58.000 -0.019 0.000 1.188 105 F CB -0.722 38.269 39.000 -0.016 0.000 0.968 105 F HN -0.039 nan 8.300 nan 0.000 0.476 106 A N 0.467 123.143 122.820 -0.240 0.000 1.908 106 A HA -0.106 4.214 4.320 0.000 0.000 0.218 106 A C 2.480 179.749 177.584 -0.526 0.000 1.181 106 A CA 1.827 53.658 52.037 -0.343 0.000 0.627 106 A CB -1.936 17.116 19.000 0.086 0.000 0.818 106 A HN 0.597 nan 8.150 nan 0.000 0.445 107 G N -1.769 106.679 108.800 -0.586 0.000 2.462 107 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 107 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 107 G C 1.352 175.803 174.900 -0.749 0.000 1.121 107 G CA 1.195 45.462 45.100 -1.389 0.000 0.758 107 G HN 0.473 nan 8.290 nan 0.000 0.559 108 F N 0.930 120.502 119.950 -0.630 0.000 2.335 108 F HA 0.134 4.661 4.527 -0.000 0.000 0.296 108 F C 2.520 178.064 175.800 -0.426 0.000 1.091 108 F CA 0.175 57.874 58.000 -0.503 0.000 1.399 108 F CB -0.236 38.489 39.000 -0.458 0.000 1.067 108 F HN 0.002 nan 8.300 nan 0.000 0.520 109 V N 0.464 120.061 119.914 -0.529 0.000 2.295 109 V HA -0.259 3.861 4.120 0.000 0.000 0.246 109 V C 2.733 178.507 176.094 -0.535 0.000 1.049 109 V CA 1.886 63.857 62.300 -0.549 0.000 1.024 109 V CB -1.525 29.922 31.823 -0.627 0.000 0.648 109 V HN 0.379 nan 8.190 nan 0.000 0.447 110 A N -0.446 122.041 122.820 -0.554 0.000 2.067 110 A HA 0.067 4.387 4.320 0.000 0.000 0.219 110 A C 2.266 179.414 177.584 -0.728 0.000 1.158 110 A CA 1.652 53.399 52.037 -0.484 0.000 0.661 110 A CB -0.458 18.327 19.000 -0.359 0.000 0.801 110 A HN 0.559 nan 8.150 nan 0.000 0.452 111 A N -0.606 121.639 122.820 -0.958 0.000 2.021 111 A HA 0.076 4.396 4.320 0.000 0.000 0.216 111 A C 2.222 179.335 177.584 -0.785 0.000 1.163 111 A CA 1.923 53.128 52.037 -1.386 0.000 0.676 111 A CB -0.594 17.856 19.000 -0.918 0.000 0.818 111 A HN 0.635 nan 8.150 nan 0.000 0.453 112 T N -3.325 110.862 114.554 -0.611 0.000 3.015 112 T HA 0.268 4.618 4.350 0.000 0.000 0.250 112 T C 0.483 174.963 174.700 -0.365 0.000 1.057 112 T CA -0.237 61.593 62.100 -0.450 0.000 1.066 112 T CB -0.392 68.182 68.868 -0.490 0.000 0.959 112 T HN 0.068 nan 8.240 nan 0.000 0.488 113 L N 3.975 124.963 121.223 -0.391 0.000 2.654 113 L HA 0.242 4.582 4.340 0.000 0.000 0.271 113 L C 0.432 177.161 176.870 -0.234 0.000 1.169 113 L CA 0.019 54.673 54.840 -0.310 0.000 0.947 113 L CB -0.946 40.928 42.059 -0.308 0.000 1.232 113 L HN 0.383 nan 8.230 nan 0.000 0.486 114 L N 5.520 126.631 121.223 -0.186 0.000 3.717 114 L HA -0.371 3.969 4.340 0.000 0.000 0.414 114 L C 1.058 177.854 176.870 -0.124 0.000 1.228 114 L CA 0.370 55.132 54.840 -0.130 0.000 0.918 114 L CB -1.593 40.406 42.059 -0.101 0.000 1.865 114 L HN 0.861 nan 8.230 nan 0.000 0.922 115 R N -2.486 117.923 120.500 -0.152 0.000 3.951 115 R HA -0.136 4.204 4.340 0.000 0.000 0.352 115 R C 0.697 176.912 176.300 -0.140 0.000 1.178 115 R CA 0.986 57.007 56.100 -0.131 0.000 0.949 115 R CB -1.888 28.368 30.300 -0.073 0.000 1.452 115 R HN 1.172 nan 8.270 nan 0.000 0.540 116 G N -0.976 107.697 108.800 -0.211 0.000 3.313 116 G HA2 0.198 4.158 3.960 0.000 0.000 0.659 116 G HA3 0.198 4.158 3.960 0.000 0.000 0.659 116 G C -0.287 174.551 174.900 -0.102 0.000 1.286 116 G CA -0.448 44.535 45.100 -0.195 0.000 1.077 116 G HN 0.621 nan 8.290 nan 0.000 0.551 117 V N -0.068 119.773 119.914 -0.122 0.000 3.707 117 V HA 0.792 4.912 4.120 0.000 0.000 0.293 117 V C 0.225 176.232 176.094 -0.145 0.000 1.307 117 V CA -1.345 60.853 62.300 -0.170 0.000 0.971 117 V CB 1.285 33.028 31.823 -0.134 0.000 1.263 117 V HN 0.831 nan 8.190 nan 0.000 0.473 118 H N 0.199 119.257 119.070 -0.019 0.000 2.489 118 H HA 0.486 5.042 4.556 -0.000 0.000 0.322 118 H C -1.450 173.885 175.328 0.011 0.000 1.091 118 H CA -0.266 55.742 56.048 -0.066 0.000 1.291 118 H CB 1.508 31.024 29.762 -0.410 0.000 1.436 118 H HN 0.691 nan 8.280 nan 0.000 0.480 119 F N 3.937 123.909 119.950 0.036 0.000 2.444 119 F HA 0.441 4.968 4.527 -0.000 0.000 0.342 119 F C -0.743 175.022 175.800 -0.059 0.000 1.121 119 F CA -0.809 57.187 58.000 -0.007 0.000 0.997 119 F CB 0.781 39.831 39.000 0.083 0.000 1.130 119 F HN 0.339 nan 8.300 nan 0.000 0.454 120 I N 6.178 126.506 120.570 -0.402 0.000 2.410 120 I HA 0.199 4.369 4.170 0.000 0.000 0.286 120 I C -0.835 174.891 176.117 -0.652 0.000 1.009 120 I CA -0.813 60.213 61.300 -0.457 0.000 1.111 120 I CB 1.756 39.659 38.000 -0.162 0.000 1.262 120 I HN 0.465 nan 8.210 nan 0.000 0.443 121 Q N 5.808 125.207 119.800 -0.669 0.000 2.322 121 Q HA 0.304 4.644 4.340 0.000 0.000 0.256 121 Q C -0.621 175.254 176.000 -0.208 0.000 0.960 121 Q CA -0.259 55.243 55.803 -0.501 0.000 0.934 121 Q CB 2.388 30.852 28.738 -0.457 0.000 1.200 121 Q HN 0.418 nan 8.270 nan 0.000 0.435 122 V N 6.216 126.035 119.914 -0.158 0.000 2.225 122 V HA 0.192 4.312 4.120 0.000 0.000 0.264 122 V C -2.048 173.951 176.094 -0.159 0.000 1.067 122 V CA -1.509 60.753 62.300 -0.063 0.000 0.903 122 V CB 0.765 32.572 31.823 -0.026 0.000 1.136 122 V HN 0.554 nan 8.190 nan 0.000 0.456 123 P HA 0.127 nan 4.420 nan 0.000 0.267 123 P C 0.608 177.796 177.300 -0.187 0.000 1.205 123 P CA 0.316 63.276 63.100 -0.234 0.000 0.765 123 P CB 1.235 32.647 31.700 -0.481 0.000 0.828 124 T N -1.792 112.616 114.554 -0.244 0.000 3.040 124 T HA 0.147 4.497 4.350 0.000 0.000 0.266 124 T C 0.716 175.446 174.700 0.050 0.000 1.005 124 T CA -0.022 61.882 62.100 -0.326 0.000 0.906 124 T CB -0.361 68.120 68.868 -0.646 0.000 1.082 124 T HN 0.529 nan 8.240 nan 0.000 0.531 125 T N -1.245 113.379 114.554 0.117 0.000 2.940 125 T HA 0.688 5.038 4.350 0.000 0.000 0.288 125 T C 1.159 176.027 174.700 0.280 0.000 1.045 125 T CA -1.009 61.195 62.100 0.173 0.000 1.018 125 T CB 1.301 70.244 68.868 0.124 0.000 1.151 125 T HN -0.009 nan 8.240 nan 0.000 0.529 126 I N 0.314 121.035 120.570 0.252 0.000 2.233 126 I HA 0.003 4.173 4.170 0.000 0.000 0.243 126 I C 2.511 178.837 176.117 0.348 0.000 1.093 126 I CA 0.860 62.333 61.300 0.287 0.000 1.380 126 I CB -0.265 37.845 38.000 0.183 0.000 1.067 126 I HN 0.585 nan 8.210 nan 0.000 0.413 127 L N 0.913 122.296 121.223 0.267 0.000 2.261 127 L HA -0.179 4.161 4.340 0.000 0.000 0.216 127 L C 2.405 179.414 176.870 0.232 0.000 1.114 127 L CA 1.112 56.116 54.840 0.275 0.000 0.777 127 L CB -0.217 41.966 42.059 0.206 0.000 0.910 127 L HN 0.231 nan 8.230 nan 0.000 0.440 128 A N -1.014 121.907 122.820 0.169 0.000 2.239 128 A HA -0.176 4.144 4.320 0.000 0.000 0.209 128 A C 1.913 179.426 177.584 -0.118 0.000 1.171 128 A CA 0.847 52.886 52.037 0.004 0.000 0.768 128 A CB -0.854 18.108 19.000 -0.064 0.000 0.790 128 A HN 0.781 nan 8.150 nan 0.000 0.478 129 H N -1.144 117.912 119.070 -0.023 0.000 2.529 129 H HA -0.035 4.521 4.556 -0.000 0.000 0.277 129 H C 1.218 176.610 175.328 0.107 0.000 0.999 129 H CA 1.438 57.505 56.048 0.032 0.000 1.256 129 H CB -0.034 29.960 29.762 0.387 0.000 1.402 129 H HN 0.502 nan 8.280 nan 0.000 0.566 130 D N 1.418 121.507 120.400 -0.518 0.000 2.355 130 D HA -0.128 4.512 4.640 0.000 0.000 0.233 130 D C 2.393 178.629 176.300 -0.107 0.000 0.997 130 D CA 2.256 56.049 54.000 -0.345 0.000 0.920 130 D CB -0.202 40.444 40.800 -0.258 0.000 1.063 130 D HN 0.293 nan 8.370 nan 0.000 0.465 131 S N -0.060 115.604 115.700 -0.060 0.000 2.407 131 S HA -0.244 4.226 4.470 0.000 0.000 0.235 131 S C 2.090 176.666 174.600 -0.039 0.000 1.036 131 S CA 1.858 60.040 58.200 -0.030 0.000 1.013 131 S CB -1.119 62.074 63.200 -0.010 0.000 0.820 131 S HN 0.361 nan 8.310 nan 0.000 0.476 132 S N 0.205 115.855 115.700 -0.084 0.000 2.489 132 S HA 0.224 4.694 4.470 0.000 0.000 0.228 132 S C 0.601 175.180 174.600 -0.036 0.000 0.995 132 S CA -0.016 58.126 58.200 -0.095 0.000 0.934 132 S CB -0.435 62.644 63.200 -0.201 0.000 0.771 132 S HN 0.348 nan 8.310 nan 0.000 0.522 133 V N 0.681 120.601 119.914 0.010 0.000 2.850 133 V HA 0.725 4.845 4.120 0.000 0.000 0.315 133 V C 1.317 177.484 176.094 0.120 0.000 1.064 133 V CA 0.127 62.496 62.300 0.115 0.000 0.979 133 V CB 0.869 32.755 31.823 0.106 0.000 1.039 133 V HN 0.498 nan 8.190 nan 0.000 0.452 134 G N 1.742 110.678 108.800 0.227 0.000 2.254 134 G HA2 0.006 3.966 3.960 0.000 0.000 0.225 134 G HA3 0.006 3.966 3.960 0.000 0.000 0.225 134 G C 1.181 176.212 174.900 0.219 0.000 1.003 134 G CA 0.337 45.564 45.100 0.212 0.000 0.622 134 G HN 2.330 nan 8.290 nan 0.000 0.507 135 G N -0.151 108.726 108.800 0.129 0.000 2.143 135 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 135 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 135 G C 0.177 175.084 174.900 0.013 0.000 0.991 135 G CA 1.368 46.527 45.100 0.098 0.000 0.689 135 G HN 0.931 nan 8.290 nan 0.000 0.522 136 K N 0.122 120.464 120.400 -0.097 0.000 2.201 136 K HA 0.622 4.942 4.320 0.000 0.000 0.278 136 K C 0.368 176.834 176.600 -0.224 0.000 1.027 136 K CA -0.020 56.070 56.287 -0.328 0.000 0.909 136 K CB 2.094 34.381 32.500 -0.354 0.000 1.062 136 K HN 0.709 nan 8.250 nan 0.000 0.465 137 V N -1.337 118.399 119.914 -0.297 0.000 3.147 137 V HA 0.974 5.094 4.120 0.000 0.000 0.306 137 V C -0.306 175.522 176.094 -0.444 0.000 1.209 137 V CA -0.516 61.629 62.300 -0.260 0.000 1.023 137 V CB 1.755 33.462 31.823 -0.193 0.000 1.059 137 V HN 0.928 nan 8.190 nan 0.000 0.435 138 G N 1.232 109.739 108.800 -0.489 0.000 2.324 138 G HA2 0.575 4.535 3.960 0.000 0.000 0.293 138 G HA3 0.575 4.535 3.960 0.000 0.000 0.293 138 G C -1.435 173.118 174.900 -0.579 0.000 1.297 138 G CA -0.143 44.434 45.100 -0.871 0.000 0.853 138 G HN 1.967 nan 8.290 nan 0.000 0.535 139 I N -2.871 117.294 120.570 -0.676 0.000 3.445 139 I HA 0.744 4.914 4.170 0.000 0.000 0.303 139 I C -0.890 174.955 176.117 -0.453 0.000 1.129 139 I CA -1.465 59.581 61.300 -0.423 0.000 0.989 139 I CB 2.206 39.982 38.000 -0.373 0.000 1.314 139 I HN 0.373 nan 8.210 nan 0.000 0.488 140 N N 1.237 119.722 118.700 -0.359 0.000 2.443 140 N HA 0.506 5.246 4.740 0.000 0.000 0.293 140 N C -0.941 174.428 175.510 -0.236 0.000 1.159 140 N CA -0.398 52.466 53.050 -0.310 0.000 0.904 140 N CB 1.946 40.311 38.487 -0.204 0.000 1.214 140 N HN 0.822 nan 8.380 nan 0.000 0.513 141 S N -0.746 114.893 115.700 -0.102 0.000 2.648 141 S HA 0.377 4.847 4.470 0.000 0.000 0.305 141 S C 0.402 175.124 174.600 0.204 0.000 1.094 141 S CA -0.761 57.534 58.200 0.157 0.000 0.983 141 S CB 1.782 65.079 63.200 0.162 0.000 1.101 141 S HN 0.411 nan 8.310 nan 0.000 0.514 142 K N 0.526 121.068 120.400 0.238 0.000 2.664 142 K HA 0.013 4.333 4.320 0.000 0.000 0.193 142 K C 0.965 177.667 176.600 0.170 0.000 1.028 142 K CA 0.609 57.010 56.287 0.191 0.000 1.005 142 K CB -0.148 32.420 32.500 0.114 0.000 0.815 142 K HN 0.458 nan 8.250 nan 0.000 0.496 143 Q N -0.603 119.290 119.800 0.154 0.000 2.353 143 Q HA 0.189 4.529 4.340 0.000 0.000 0.240 143 Q C 0.855 176.961 176.000 0.176 0.000 0.868 143 Q CA 0.507 56.366 55.803 0.093 0.000 0.944 143 Q CB 1.835 30.589 28.738 0.027 0.000 1.104 143 Q HN 0.365 nan 8.270 nan 0.000 0.531 144 G N 0.304 109.147 108.800 0.071 0.000 2.333 144 G HA2 0.096 4.056 3.960 0.000 0.000 0.288 144 G HA3 0.096 4.056 3.960 0.000 0.000 0.288 144 G C -1.496 172.923 174.900 -0.803 0.000 1.286 144 G CA -0.898 44.063 45.100 -0.231 0.000 0.865 144 G HN -0.206 nan 8.290 nan 0.000 0.506 145 K N 1.799 121.688 120.400 -0.852 0.000 2.312 145 K HA 0.288 4.608 4.320 0.000 0.000 0.287 145 K C 0.066 176.306 176.600 -0.600 0.000 1.062 145 K CA -0.201 55.609 56.287 -0.795 0.000 0.934 145 K CB 0.421 32.452 32.500 -0.782 0.000 1.027 145 K HN 0.599 nan 8.250 nan 0.000 0.478 146 N N 2.490 120.887 118.700 -0.505 0.000 2.746 146 N HA -0.176 4.564 4.740 0.000 0.000 0.250 146 N C 0.269 175.556 175.510 -0.371 0.000 1.055 146 N CA 0.279 53.068 53.050 -0.435 0.000 0.699 146 N CB -0.927 37.310 38.487 -0.416 0.000 0.919 146 N HN 0.418 nan 8.380 nan 0.000 0.548 147 L N -1.209 119.812 121.223 -0.336 0.000 2.446 147 L HA 0.271 4.611 4.340 0.000 0.000 0.219 147 L C 0.731 177.444 176.870 -0.262 0.000 1.116 147 L CA 0.870 55.564 54.840 -0.242 0.000 0.844 147 L CB -0.143 41.822 42.059 -0.158 0.000 0.970 147 L HN 0.226 nan 8.230 nan 0.000 0.457 148 I N -1.052 119.280 120.570 -0.398 0.000 2.466 148 I HA 0.654 4.824 4.170 0.000 0.000 0.289 148 I C 0.478 176.069 176.117 -0.878 0.000 1.026 148 I CA -0.093 60.912 61.300 -0.492 0.000 1.078 148 I CB 1.813 39.517 38.000 -0.492 0.000 1.249 148 I HN 0.057 nan 8.210 nan 0.000 0.429 149 G N 3.307 111.573 108.800 -0.890 0.000 2.441 149 G HA2 0.849 4.809 3.960 0.000 0.000 0.225 149 G HA3 0.849 4.809 3.960 0.000 0.000 0.225 149 G C -1.769 172.842 174.900 -0.482 0.000 1.200 149 G CA 0.253 44.606 45.100 -1.244 0.000 0.947 149 G HN 1.067 nan 8.290 nan 0.000 0.484 150 A N -1.866 120.744 122.820 -0.351 0.000 2.410 150 A HA 0.703 5.023 4.320 0.000 0.000 0.300 150 A C -2.285 175.181 177.584 -0.197 0.000 1.077 150 A CA -0.628 51.345 52.037 -0.107 0.000 0.610 150 A CB 0.156 19.205 19.000 0.082 0.000 1.371 150 A HN 1.273 nan 8.150 nan 0.000 0.510 151 F N 0.476 120.435 119.950 0.015 0.000 2.402 151 F HA 0.610 5.137 4.527 0.000 0.000 0.355 151 F C -0.612 175.262 175.800 0.124 0.000 1.123 151 F CA 0.179 58.199 58.000 0.034 0.000 1.021 151 F CB 1.559 40.561 39.000 0.003 0.000 1.160 151 F HN 0.499 nan 8.300 nan 0.000 0.451 152 Y N 3.883 124.221 120.300 0.063 0.000 2.344 152 Y HA 0.420 4.970 4.550 0.000 0.000 0.328 152 Y C -0.138 175.781 175.900 0.032 0.000 1.067 152 Y CA -1.115 56.996 58.100 0.018 0.000 1.247 152 Y CB 0.728 39.145 38.460 -0.073 0.000 1.113 152 Y HN 0.457 nan 8.280 nan 0.000 0.465 153 R N 6.819 127.204 120.500 -0.191 0.000 2.446 153 R HA 0.096 4.436 4.340 0.000 0.000 0.314 153 R C -2.307 173.787 176.300 -0.343 0.000 1.003 153 R CA -1.228 54.740 56.100 -0.219 0.000 1.018 153 R CB 0.010 30.278 30.300 -0.053 0.000 0.945 153 R HN 0.408 nan 8.270 nan 0.000 0.419 154 P HA -0.009 nan 4.420 nan 0.000 0.272 154 P C 0.120 177.278 177.300 -0.236 0.000 1.230 154 P CA -0.180 62.787 63.100 -0.221 0.000 0.788 154 P CB 0.823 32.245 31.700 -0.462 0.000 0.949 155 T N -0.117 114.391 114.554 -0.077 0.000 2.833 155 T HA 0.109 4.459 4.350 0.000 0.000 0.269 155 T C 0.851 175.533 174.700 -0.030 0.000 1.054 155 T CA 1.749 63.859 62.100 0.017 0.000 1.135 155 T CB -0.265 68.661 68.868 0.097 0.000 0.869 155 T HN 0.803 nan 8.240 nan 0.000 0.466 156 A N -0.430 122.301 122.820 -0.149 0.000 2.583 156 A HA 0.596 4.916 4.320 0.000 0.000 0.292 156 A C -1.797 175.735 177.584 -0.086 0.000 1.045 156 A CA -0.728 51.279 52.037 -0.050 0.000 0.672 156 A CB 1.114 19.987 19.000 -0.211 0.000 1.283 156 A HN 0.014 nan 8.150 nan 0.000 0.419 157 V N 1.601 121.577 119.914 0.103 0.000 2.409 157 V HA 0.510 4.630 4.120 0.000 0.000 0.291 157 V C -0.614 175.624 176.094 0.240 0.000 1.020 157 V CA -0.108 62.237 62.300 0.075 0.000 0.848 157 V CB 1.292 33.182 31.823 0.111 0.000 0.990 157 V HN 0.634 nan 8.190 nan 0.000 0.430 158 I N 5.404 126.105 120.570 0.217 0.000 2.405 158 I HA 0.346 4.516 4.170 0.000 0.000 0.280 158 I C -0.853 175.496 176.117 0.387 0.000 1.027 158 I CA -0.331 61.185 61.300 0.362 0.000 1.161 158 I CB 0.994 39.184 38.000 0.317 0.000 1.300 158 I HN 0.609 nan 8.210 nan 0.000 0.463 159 Y N 5.816 126.277 120.300 0.268 0.000 2.504 159 Y HA 0.195 4.745 4.550 -0.000 0.000 0.339 159 Y C -0.038 176.009 175.900 0.244 0.000 0.974 159 Y CA -0.925 57.318 58.100 0.237 0.000 1.232 159 Y CB 0.747 39.322 38.460 0.191 0.000 1.108 159 Y HN 0.485 nan 8.280 nan 0.000 0.509 160 D N 6.353 127.058 120.400 0.508 0.000 2.380 160 D HA 0.100 4.740 4.640 0.000 0.000 0.230 160 D C 0.656 176.953 176.300 -0.005 0.000 1.154 160 D CA -0.108 53.989 54.000 0.162 0.000 0.859 160 D CB 1.065 41.862 40.800 -0.006 0.000 1.045 160 D HN 0.719 nan 8.370 nan 0.000 0.495 161 L N 2.678 123.704 121.223 -0.328 0.000 2.450 161 L HA -0.109 4.231 4.340 0.000 0.000 0.224 161 L C 1.381 178.107 176.870 -0.240 0.000 1.149 161 L CA 0.601 55.125 54.840 -0.525 0.000 0.816 161 L CB -0.088 41.292 42.059 -1.130 0.000 0.932 161 L HN 0.345 nan 8.230 nan 0.000 0.449 162 D N -0.335 119.988 120.400 -0.128 0.000 2.312 162 D HA -0.122 4.518 4.640 0.000 0.000 0.211 162 D C 1.944 178.216 176.300 -0.045 0.000 0.964 162 D CA 0.987 54.990 54.000 0.005 0.000 0.877 162 D CB 0.036 40.769 40.800 -0.111 0.000 0.924 162 D HN 0.263 nan 8.370 nan 0.000 0.515 163 F N 0.864 120.800 119.950 -0.023 0.000 2.234 163 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 163 F C 2.297 178.144 175.800 0.078 0.000 1.087 163 F CA 0.528 58.482 58.000 -0.076 0.000 1.340 163 F CB -0.571 38.352 39.000 -0.129 0.000 1.031 163 F HN -0.052 nan 8.300 nan 0.000 0.500 164 L N -0.251 121.124 121.223 0.254 0.000 2.131 164 L HA -0.212 4.128 4.340 0.000 0.000 0.210 164 L C 2.033 179.012 176.870 0.182 0.000 1.092 164 L CA 1.181 56.142 54.840 0.202 0.000 0.759 164 L CB -0.904 41.249 42.059 0.157 0.000 0.903 164 L HN 0.071 nan 8.230 nan 0.000 0.435 165 K N 0.097 120.609 120.400 0.187 0.000 2.520 165 K HA -0.144 4.176 4.320 0.000 0.000 0.197 165 K C 1.485 178.167 176.600 0.137 0.000 1.044 165 K CA 1.659 58.040 56.287 0.157 0.000 0.938 165 K CB -0.345 32.243 32.500 0.147 0.000 0.767 165 K HN 0.537 nan 8.250 nan 0.000 0.481 166 T N -2.473 112.165 114.554 0.139 0.000 3.084 166 T HA 0.258 4.608 4.350 0.000 0.000 0.270 166 T C 0.367 175.062 174.700 -0.008 0.000 1.008 166 T CA -0.475 61.654 62.100 0.048 0.000 0.900 166 T CB 0.047 68.871 68.868 -0.074 0.000 1.084 166 T HN -0.080 nan 8.240 nan 0.000 0.538 167 L N 2.746 124.005 121.223 0.061 0.000 2.360 167 L HA 0.414 4.754 4.340 0.000 0.000 0.276 167 L C -2.120 174.813 176.870 0.104 0.000 1.121 167 L CA -2.128 52.755 54.840 0.071 0.000 0.845 167 L CB 0.465 42.584 42.059 0.100 0.000 1.143 167 L HN 0.027 nan 8.230 nan 0.000 0.452 168 P HA 0.007 nan 4.420 nan 0.000 0.273 168 P C 0.496 177.898 177.300 0.169 0.000 1.250 168 P CA -0.291 62.890 63.100 0.135 0.000 0.793 168 P CB 0.539 32.311 31.700 0.120 0.000 1.011 169 F N 0.934 120.886 119.950 0.003 0.000 2.171 169 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 169 F C 2.326 178.114 175.800 -0.020 0.000 1.090 169 F CA 1.383 59.362 58.000 -0.034 0.000 1.293 169 F CB 0.070 39.029 39.000 -0.069 0.000 1.013 169 F HN 0.227 nan 8.300 nan 0.000 0.486 170 K N -0.148 120.262 120.400 0.015 0.000 2.089 170 K HA -0.265 4.055 4.320 0.000 0.000 0.210 170 K C 1.934 178.530 176.600 -0.006 0.000 1.048 170 K CA 1.840 58.117 56.287 -0.016 0.000 0.926 170 K CB -0.085 32.434 32.500 0.032 0.000 0.714 170 K HN 0.281 nan 8.250 nan 0.000 0.448 171 Q N 0.151 119.955 119.800 0.007 0.000 2.245 171 Q HA 0.003 4.343 4.340 0.000 0.000 0.201 171 Q C 2.113 178.119 176.000 0.010 0.000 0.955 171 Q CA 0.844 56.671 55.803 0.040 0.000 0.870 171 Q CB 0.088 28.870 28.738 0.074 0.000 0.945 171 Q HN 0.471 nan 8.270 nan 0.000 0.461 172 I N 0.239 120.764 120.570 -0.076 0.000 2.315 172 I HA -0.239 3.931 4.170 0.000 0.000 0.248 172 I C 2.155 178.126 176.117 -0.243 0.000 1.117 172 I CA 0.844 62.077 61.300 -0.111 0.000 1.404 172 I CB -0.248 37.708 38.000 -0.074 0.000 1.071 172 I HN 0.125 nan 8.210 nan 0.000 0.419 173 L N -0.179 120.729 121.223 -0.525 0.000 2.056 173 L HA -0.199 4.141 4.340 0.000 0.000 0.207 173 L C 2.787 179.653 176.870 -0.007 0.000 1.078 173 L CA 1.297 55.762 54.840 -0.625 0.000 0.749 173 L CB -0.489 40.895 42.059 -1.126 0.000 0.901 173 L HN 0.224 nan 8.230 nan 0.000 0.433 174 S N -0.085 115.725 115.700 0.184 0.000 2.356 174 S HA -0.147 4.323 4.470 0.000 0.000 0.223 174 S C 1.954 176.665 174.600 0.186 0.000 1.032 174 S CA 1.549 59.935 58.200 0.311 0.000 1.005 174 S CB -0.406 62.923 63.200 0.214 0.000 0.867 174 S HN 0.526 nan 8.310 nan 0.000 0.449 175 G N -1.087 107.802 108.800 0.148 0.000 2.448 175 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 175 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 175 G C 1.265 176.252 174.900 0.145 0.000 1.135 175 G CA 0.710 45.903 45.100 0.156 0.000 0.784 175 G HN 0.643 nan 8.290 nan 0.000 0.543 176 Y N 1.892 122.196 120.300 0.007 0.000 2.352 176 Y HA 0.109 4.659 4.550 -0.000 0.000 0.292 176 Y C 2.771 178.712 175.900 0.067 0.000 1.136 176 Y CA 0.926 59.017 58.100 -0.015 0.000 1.227 176 Y CB -0.019 38.364 38.460 -0.128 0.000 0.991 176 Y HN 0.235 nan 8.280 nan 0.000 0.545 177 A N 0.082 122.971 122.820 0.115 0.000 2.024 177 A HA -0.176 4.144 4.320 0.000 0.000 0.220 177 A C 2.028 179.582 177.584 -0.050 0.000 1.164 177 A CA 1.904 53.945 52.037 0.006 0.000 0.643 177 A CB -0.399 18.568 19.000 -0.054 0.000 0.806 177 A HN 0.491 nan 8.150 nan 0.000 0.451 178 E N -0.528 119.645 120.200 -0.044 0.000 2.140 178 E HA -0.015 4.335 4.350 0.000 0.000 0.191 178 E C 2.148 178.661 176.600 -0.146 0.000 0.973 178 E CA 0.967 57.317 56.400 -0.083 0.000 0.829 178 E CB -0.407 29.340 29.700 0.077 0.000 0.781 178 E HN 0.383 nan 8.360 nan 0.000 0.466 179 V N 0.802 120.646 119.914 -0.116 0.000 2.515 179 V HA -0.228 3.892 4.120 0.000 0.000 0.250 179 V C 2.129 178.141 176.094 -0.137 0.000 1.058 179 V CA 1.491 63.703 62.300 -0.148 0.000 1.064 179 V CB -0.577 31.089 31.823 -0.262 0.000 0.675 179 V HN 0.254 nan 8.190 nan 0.000 0.461 180 Y N 0.897 120.923 120.300 -0.457 0.000 2.243 180 Y HA -0.137 4.413 4.550 -0.000 0.000 0.293 180 Y C 2.673 178.551 175.900 -0.037 0.000 1.124 180 Y CA 2.007 59.953 58.100 -0.257 0.000 1.159 180 Y CB -0.003 38.288 38.460 -0.282 0.000 1.008 180 Y HN 0.073 nan 8.280 nan 0.000 0.527 181 K N -0.385 119.972 120.400 -0.072 0.000 2.044 181 K HA -0.292 4.028 4.320 0.000 0.000 0.210 181 K C 1.756 178.362 176.600 0.011 0.000 1.049 181 K CA 2.330 58.567 56.287 -0.083 0.000 0.927 181 K CB -0.495 31.968 32.500 -0.062 0.000 0.713 181 K HN 0.589 nan 8.250 nan 0.000 0.443 182 H N -0.944 118.155 119.070 0.050 0.000 2.387 182 H HA -0.086 4.470 4.556 0.000 0.000 0.299 182 H C 2.047 177.412 175.328 0.061 0.000 1.090 182 H CA 0.707 56.805 56.048 0.084 0.000 1.332 182 H CB 0.060 29.923 29.762 0.168 0.000 1.386 182 H HN 0.389 nan 8.280 nan 0.000 0.516 183 A N 1.059 123.971 122.820 0.154 0.000 1.930 183 A HA -0.105 4.215 4.320 0.000 0.000 0.217 183 A C 2.346 179.970 177.584 0.067 0.000 1.175 183 A CA 0.881 52.986 52.037 0.113 0.000 0.627 183 A CB -0.608 18.456 19.000 0.106 0.000 0.815 183 A HN 0.279 nan 8.150 nan 0.000 0.443 184 L N -0.770 120.430 121.223 -0.040 0.000 2.046 184 L HA -0.165 4.175 4.340 0.000 0.000 0.208 184 L C 1.992 178.945 176.870 0.138 0.000 1.077 184 L CA 0.681 55.556 54.840 0.058 0.000 0.747 184 L CB -0.514 41.468 42.059 -0.128 0.000 0.896 184 L HN 0.275 nan 8.230 nan 0.000 0.432 185 L N -0.360 120.917 121.223 0.089 0.000 2.551 185 L HA -0.083 4.257 4.340 0.000 0.000 0.228 185 L C 1.598 178.534 176.870 0.110 0.000 1.153 185 L CA 1.233 56.126 54.840 0.089 0.000 0.851 185 L CB -1.259 40.868 42.059 0.114 0.000 0.959 185 L HN 0.292 nan 8.230 nan 0.000 0.451 186 N N 0.218 118.994 118.700 0.126 0.000 2.314 186 N HA 0.161 4.901 4.740 0.000 0.000 0.200 186 N C 0.927 176.500 175.510 0.106 0.000 1.135 186 N CA 0.767 53.879 53.050 0.104 0.000 0.835 186 N CB 0.602 39.148 38.487 0.098 0.000 0.989 186 N HN 0.332 nan 8.380 nan 0.000 0.478 187 G N 1.478 110.393 108.800 0.192 0.000 2.860 187 G HA2 -0.304 3.656 3.960 0.000 0.000 0.553 187 G HA3 -0.304 3.656 3.960 0.000 0.000 0.553 187 G C 0.504 175.350 174.900 -0.089 0.000 1.439 187 G CA 0.038 45.281 45.100 0.239 0.000 0.879 187 G HN 0.333 nan 8.290 nan 0.000 0.545 188 E N -0.458 119.379 120.200 -0.605 0.000 2.394 188 E HA -0.149 4.201 4.350 0.000 0.000 0.202 188 E C 2.346 178.673 176.600 -0.455 0.000 1.029 188 E CA 1.882 57.607 56.400 -1.125 0.000 0.855 188 E CB -0.163 29.019 29.700 -0.863 0.000 0.770 188 E HN 0.562 nan 8.360 nan 0.000 0.527 189 S N -0.479 115.090 115.700 -0.218 0.000 2.325 189 S HA 0.006 4.476 4.470 0.000 0.000 0.214 189 S C 1.949 176.527 174.600 -0.037 0.000 1.031 189 S CA 0.908 59.048 58.200 -0.101 0.000 0.972 189 S CB -0.182 62.990 63.200 -0.046 0.000 0.908 189 S HN 0.420 nan 8.310 nan 0.000 0.453 190 A N 0.357 123.184 122.820 0.012 0.000 2.172 190 A HA 0.069 4.389 4.320 0.000 0.000 0.216 190 A C 2.078 179.734 177.584 0.121 0.000 1.154 190 A CA 1.705 53.799 52.037 0.094 0.000 0.701 190 A CB -0.968 18.104 19.000 0.118 0.000 0.789 190 A HN 0.588 nan 8.150 nan 0.000 0.465 191 T N 0.006 114.581 114.554 0.035 0.000 2.671 191 T HA -0.116 4.234 4.350 0.000 0.000 0.250 191 T C 1.973 176.725 174.700 0.087 0.000 1.068 191 T CA 1.414 63.551 62.100 0.063 0.000 1.177 191 T CB -0.309 68.566 68.868 0.012 0.000 0.876 191 T HN 0.605 nan 8.240 nan 0.000 0.405 192 Q N 0.800 120.587 119.800 -0.022 0.000 2.308 192 Q HA -0.188 4.152 4.340 0.000 0.000 0.209 192 Q C 1.986 178.006 176.000 0.033 0.000 0.985 192 Q CA 1.504 57.293 55.803 -0.022 0.000 0.881 192 Q CB -0.274 28.405 28.738 -0.097 0.000 0.917 192 Q HN 0.519 nan 8.270 nan 0.000 0.443 193 D N 1.030 121.471 120.400 0.068 0.000 2.084 193 D HA -0.148 4.492 4.640 0.000 0.000 0.196 193 D C 1.686 178.098 176.300 0.187 0.000 0.985 193 D CA 0.842 54.919 54.000 0.128 0.000 0.826 193 D CB -0.115 40.779 40.800 0.156 0.000 0.978 193 D HN 0.238 nan 8.370 nan 0.000 0.456 194 I N 0.044 120.741 120.570 0.212 0.000 2.394 194 I HA -0.173 3.997 4.170 0.000 0.000 0.251 194 I C 1.734 178.005 176.117 0.257 0.000 1.136 194 I CA 1.127 62.501 61.300 0.123 0.000 1.425 194 I CB -0.076 38.053 38.000 0.215 0.000 1.079 194 I HN 0.085 nan 8.210 nan 0.000 0.425 195 E N 0.091 120.426 120.200 0.226 0.000 2.150 195 E HA -0.255 4.095 4.350 0.000 0.000 0.193 195 E C 1.982 178.635 176.600 0.088 0.000 0.985 195 E CA 0.947 57.387 56.400 0.066 0.000 0.814 195 E CB -0.034 29.505 29.700 -0.268 0.000 0.752 195 E HN 0.629 nan 8.360 nan 0.000 0.466 196 Q N -0.722 119.128 119.800 0.083 0.000 2.435 196 Q HA -0.118 4.222 4.340 0.000 0.000 0.207 196 Q C 1.597 177.649 176.000 0.087 0.000 0.956 196 Q CA 0.754 56.599 55.803 0.071 0.000 0.917 196 Q CB 0.124 28.898 28.738 0.060 0.000 0.997 196 Q HN 0.310 nan 8.270 nan 0.000 0.497 197 H N -0.623 118.424 119.070 -0.038 0.000 2.334 197 H HA 0.056 4.612 4.556 -0.000 0.000 0.315 197 H C -0.234 174.966 175.328 -0.214 0.000 1.056 197 H CA 0.550 56.485 56.048 -0.189 0.000 1.418 197 H CB 0.147 29.681 29.762 -0.381 0.000 1.464 197 H HN -0.023 nan 8.280 nan 0.000 0.587 198 F N 2.750 122.657 119.950 -0.073 0.000 2.626 198 F HA 0.205 4.732 4.527 0.000 0.000 0.353 198 F C 1.319 177.159 175.800 0.066 0.000 1.230 198 F CA -0.277 57.651 58.000 -0.119 0.000 1.298 198 F CB 0.174 39.122 39.000 -0.087 0.000 1.670 198 F HN 0.372 nan 8.300 nan 0.000 0.633 199 K N -0.885 119.599 120.400 0.140 0.000 2.262 199 K HA 0.096 4.416 4.320 0.000 0.000 0.200 199 K C -0.244 176.433 176.600 0.129 0.000 1.049 199 K CA 0.670 57.068 56.287 0.186 0.000 0.979 199 K CB 0.031 32.580 32.500 0.081 0.000 0.773 199 K HN 0.414 nan 8.250 nan 0.000 0.474 200 D N -1.045 119.380 120.400 0.042 0.000 2.636 200 D HA 0.114 4.754 4.640 0.000 0.000 0.275 200 D C 0.421 176.688 176.300 -0.054 0.000 1.130 200 D CA -1.071 52.921 54.000 -0.014 0.000 1.031 200 D CB 1.010 41.796 40.800 -0.023 0.000 1.451 200 D HN -0.045 nan 8.370 nan 0.000 0.505 201 R N -0.121 120.328 120.500 -0.085 0.000 2.096 201 R HA -0.159 4.181 4.340 0.000 0.000 0.235 201 R C 1.680 177.846 176.300 -0.224 0.000 1.127 201 R CA 1.754 57.772 56.100 -0.138 0.000 0.968 201 R CB -0.128 30.054 30.300 -0.197 0.000 0.861 201 R HN 0.664 nan 8.270 nan 0.000 0.440 202 E N 0.536 120.636 120.200 -0.166 0.000 2.051 202 E HA -0.197 4.153 4.350 0.000 0.000 0.192 202 E C 1.971 178.525 176.600 -0.077 0.000 0.991 202 E CA 1.734 58.045 56.400 -0.147 0.000 0.799 202 E CB -0.112 29.528 29.700 -0.101 0.000 0.748 202 E HN 0.487 nan 8.360 nan 0.000 0.449 203 I N 1.191 121.741 120.570 -0.034 0.000 2.226 203 I HA -0.266 3.904 4.170 0.000 0.000 0.245 203 I C 2.609 178.828 176.117 0.169 0.000 1.100 203 I CA 0.650 61.962 61.300 0.020 0.000 1.374 203 I CB -0.267 37.689 38.000 -0.072 0.000 1.057 203 I HN 0.294 nan 8.210 nan 0.000 0.413 204 L N 0.486 121.787 121.223 0.129 0.000 1.948 204 L HA -0.292 4.048 4.340 0.000 0.000 0.212 204 L C 2.699 179.628 176.870 0.098 0.000 1.074 204 L CA 1.789 56.641 54.840 0.019 0.000 0.753 204 L CB -0.483 41.500 42.059 -0.126 0.000 0.888 204 L HN 0.313 nan 8.230 nan 0.000 0.432 205 Q N -0.543 119.309 119.800 0.086 0.000 2.268 205 Q HA -0.265 4.075 4.340 0.000 0.000 0.210 205 Q C 2.054 178.074 176.000 0.032 0.000 0.988 205 Q CA 2.145 57.941 55.803 -0.011 0.000 0.883 205 Q CB -0.057 28.328 28.738 -0.589 0.000 0.911 205 Q HN 0.643 nan 8.270 nan 0.000 0.430 206 S N -0.831 114.894 115.700 0.042 0.000 2.527 206 S HA 0.007 4.477 4.470 0.000 0.000 0.222 206 S C 1.069 175.756 174.600 0.146 0.000 0.985 206 S CA 0.472 58.715 58.200 0.072 0.000 0.921 206 S CB -0.083 63.149 63.200 0.053 0.000 0.772 206 S HN 0.562 nan 8.310 nan 0.000 0.529 207 L N 0.672 122.021 121.223 0.210 0.000 4.232 207 L HA -0.183 4.157 4.340 0.000 0.000 0.415 207 L C 0.257 177.347 176.870 0.367 0.000 1.168 207 L CA 0.423 55.431 54.840 0.281 0.000 0.966 207 L CB -2.430 39.752 42.059 0.206 0.000 2.052 207 L HN 0.570 nan 8.230 nan 0.000 0.887 208 N N 1.374 120.298 118.700 0.372 0.000 2.483 208 N HA 0.160 4.900 4.740 0.000 0.000 0.264 208 N C 1.320 177.124 175.510 0.490 0.000 1.197 208 N CA 1.403 54.651 53.050 0.330 0.000 0.927 208 N CB 1.107 39.729 38.487 0.225 0.000 1.065 208 N HN 0.401 nan 8.380 nan 0.000 0.461 209 G N 3.761 112.764 108.800 0.339 0.000 2.180 209 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 209 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 209 G C 0.926 176.121 174.900 0.492 0.000 0.989 209 G CA 0.837 46.102 45.100 0.275 0.000 0.692 209 G HN 0.643 nan 8.290 nan 0.000 0.526 210 M N 0.740 120.711 119.600 0.619 0.000 2.117 210 M HA 0.039 4.519 4.480 0.000 0.000 0.262 210 M C 1.934 178.474 176.300 0.400 0.000 1.065 210 M CA 2.647 58.340 55.300 0.655 0.000 1.114 210 M CB -0.441 32.420 32.600 0.435 0.000 1.361 210 M HN 0.184 nan 8.290 nan 0.000 0.408 211 D N 0.353 120.914 120.400 0.268 0.000 2.126 211 D HA -0.258 4.382 4.640 0.000 0.000 0.190 211 D C 1.882 178.253 176.300 0.117 0.000 1.001 211 D CA 1.840 55.929 54.000 0.148 0.000 0.841 211 D CB -0.545 40.352 40.800 0.161 0.000 0.949 211 D HN 0.526 nan 8.370 nan 0.000 0.446 212 K N -0.279 120.175 120.400 0.090 0.000 2.074 212 K HA -0.202 4.118 4.320 0.000 0.000 0.209 212 K C 2.007 178.535 176.600 -0.120 0.000 1.048 212 K CA 1.267 57.507 56.287 -0.079 0.000 0.926 212 K CB -0.243 32.106 32.500 -0.252 0.000 0.713 212 K HN 0.236 nan 8.250 nan 0.000 0.444 213 Y N 0.233 120.630 120.300 0.162 0.000 2.519 213 Y HA 0.046 4.596 4.550 -0.000 0.000 0.287 213 Y C 1.935 177.911 175.900 0.128 0.000 1.128 213 Y CA 0.375 58.589 58.100 0.191 0.000 1.282 213 Y CB 0.129 38.800 38.460 0.351 0.000 1.027 213 Y HN 0.030 nan 8.280 nan 0.000 0.551 214 I N -0.686 120.007 120.570 0.204 0.000 2.286 214 I HA -0.248 3.922 4.170 0.000 0.000 0.245 214 I C 2.497 178.717 176.117 0.172 0.000 1.104 214 I CA 1.062 62.402 61.300 0.067 0.000 1.397 214 I CB -0.356 37.678 38.000 0.057 0.000 1.072 214 I HN 0.191 nan 8.210 nan 0.000 0.417 215 A N 0.646 123.548 122.820 0.138 0.000 1.969 215 A HA -0.257 4.063 4.320 0.000 0.000 0.218 215 A C 2.225 179.881 177.584 0.119 0.000 1.169 215 A CA 1.853 53.966 52.037 0.128 0.000 0.635 215 A CB -0.402 18.638 19.000 0.067 0.000 0.810 215 A HN 0.265 nan 8.150 nan 0.000 0.445 216 K N -0.047 120.415 120.400 0.104 0.000 2.097 216 K HA -0.049 4.271 4.320 0.000 0.000 0.206 216 K C 1.823 178.518 176.600 0.158 0.000 1.049 216 K CA 1.741 58.086 56.287 0.097 0.000 0.933 216 K CB -0.711 31.841 32.500 0.086 0.000 0.717 216 K HN 0.308 nan 8.250 nan 0.000 0.442 217 G N 0.263 109.222 108.800 0.264 0.000 2.408 217 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 217 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 217 G C 1.526 176.565 174.900 0.232 0.000 1.156 217 G CA 0.697 46.041 45.100 0.406 0.000 0.793 217 G HN 0.286 nan 8.290 nan 0.000 0.535 218 I N 0.482 121.243 120.570 0.318 0.000 2.202 218 I HA -0.126 4.044 4.170 0.000 0.000 0.242 218 I C 2.619 178.759 176.117 0.038 0.000 1.091 218 I CA 1.359 62.767 61.300 0.180 0.000 1.368 218 I CB -0.226 37.918 38.000 0.241 0.000 1.058 218 I HN 0.260 nan 8.210 nan 0.000 0.410 219 E N 0.743 120.973 120.200 0.050 0.000 2.130 219 E HA -0.242 4.108 4.350 0.000 0.000 0.196 219 E C 1.977 178.558 176.600 -0.032 0.000 0.998 219 E CA 2.019 58.420 56.400 0.003 0.000 0.806 219 E CB 0.063 29.773 29.700 0.017 0.000 0.738 219 E HN 0.451 nan 8.360 nan 0.000 0.459 220 T N 0.635 115.161 114.554 -0.047 0.000 2.732 220 T HA -0.128 4.222 4.350 0.000 0.000 0.261 220 T C 1.844 176.459 174.700 -0.141 0.000 1.040 220 T CA 1.395 63.446 62.100 -0.083 0.000 1.145 220 T CB -0.171 68.648 68.868 -0.081 0.000 0.866 220 T HN 0.158 nan 8.240 nan 0.000 0.427 221 K N 0.678 120.918 120.400 -0.267 0.000 2.097 221 K HA -0.028 4.292 4.320 0.000 0.000 0.205 221 K C 2.281 178.825 176.600 -0.093 0.000 1.050 221 K CA 0.792 56.951 56.287 -0.214 0.000 0.938 221 K CB -0.324 32.006 32.500 -0.284 0.000 0.718 221 K HN 0.133 nan 8.250 nan 0.000 0.442 222 L N 1.951 123.123 121.223 -0.085 0.000 2.189 222 L HA -0.217 4.123 4.340 0.000 0.000 0.214 222 L C 1.319 178.127 176.870 -0.103 0.000 1.097 222 L CA 1.904 56.696 54.840 -0.081 0.000 0.764 222 L CB -0.383 41.623 42.059 -0.088 0.000 0.900 222 L HN 0.233 nan 8.230 nan 0.000 0.436 223 D N -0.742 119.609 120.400 -0.083 0.000 2.137 223 D HA -0.079 4.561 4.640 0.000 0.000 0.202 223 D C 2.257 178.524 176.300 -0.055 0.000 0.970 223 D CA 1.222 55.177 54.000 -0.076 0.000 0.837 223 D CB 0.035 40.806 40.800 -0.049 0.000 0.981 223 D HN 0.286 nan 8.370 nan 0.000 0.475 224 I N 1.564 122.114 120.570 -0.034 0.000 2.142 224 I HA -0.184 3.986 4.170 0.000 0.000 0.240 224 I C 2.790 178.905 176.117 -0.003 0.000 1.078 224 I CA 0.948 62.240 61.300 -0.013 0.000 1.343 224 I CB -1.797 36.207 38.000 0.006 0.000 1.046 224 I HN -0.036 nan 8.210 nan 0.000 0.405 225 V N -1.103 118.822 119.914 0.018 0.000 2.626 225 V HA -0.094 4.026 4.120 0.000 0.000 0.252 225 V C 2.459 178.621 176.094 0.113 0.000 1.067 225 V CA 1.126 63.480 62.300 0.090 0.000 1.081 225 V CB -1.177 30.732 31.823 0.143 0.000 0.686 225 V HN 0.187 nan 8.190 nan 0.000 0.468 226 V N 0.734 120.611 119.914 -0.062 0.000 2.515 226 V HA -0.083 4.037 4.120 0.000 0.000 0.250 226 V C 2.899 178.967 176.094 -0.043 0.000 1.058 226 V CA 1.942 64.073 62.300 -0.282 0.000 1.064 226 V CB -0.788 30.785 31.823 -0.418 0.000 0.675 226 V HN 0.690 nan 8.190 nan 0.000 0.461 227 A N -0.016 122.789 122.820 -0.025 0.000 1.824 227 A HA -0.134 4.186 4.320 0.000 0.000 0.215 227 A C 1.381 178.977 177.584 0.019 0.000 1.244 227 A CA 1.440 53.472 52.037 -0.008 0.000 0.604 227 A CB -0.509 18.474 19.000 -0.029 0.000 0.900 227 A HN 0.485 nan 8.150 nan 0.000 0.455 228 D N -0.552 119.846 120.400 -0.003 0.000 2.564 228 D HA 0.220 4.860 4.640 0.000 0.000 0.226 228 D C 0.886 177.191 176.300 0.008 0.000 1.149 228 D CA -0.088 53.898 54.000 -0.023 0.000 0.994 228 D CB 0.176 40.931 40.800 -0.074 0.000 1.029 228 D HN 0.462 nan 8.370 nan 0.000 0.517 229 E N 1.372 121.595 120.200 0.038 0.000 2.204 229 E HA -0.171 4.179 4.350 0.000 0.000 0.194 229 E C 0.797 177.298 176.600 -0.165 0.000 0.989 229 E CA 0.755 57.180 56.400 0.042 0.000 0.824 229 E CB 0.369 30.097 29.700 0.048 0.000 0.756 229 E HN 0.032 nan 8.360 nan 0.000 0.477 230 K N 0.854 121.078 120.400 -0.294 0.000 2.437 230 K HA 0.070 4.390 4.320 0.000 0.000 0.205 230 K C -0.563 175.892 176.600 -0.241 0.000 1.026 230 K CA 0.050 55.989 56.287 -0.581 0.000 1.153 230 K CB 0.175 32.381 32.500 -0.490 0.000 0.863 230 K HN 0.124 nan 8.250 nan 0.000 0.502 231 E N 0.823 120.987 120.200 -0.060 0.000 2.252 231 E HA -0.262 4.088 4.350 0.000 0.000 0.218 231 E C -0.387 176.190 176.600 -0.039 0.000 1.253 231 E CA 0.166 56.569 56.400 0.005 0.000 0.705 231 E CB -0.367 29.402 29.700 0.115 0.000 1.172 231 E HN 0.225 nan 8.360 nan 0.000 0.369 232 Q N -1.123 118.632 119.800 -0.075 0.000 2.172 232 Q HA 0.266 4.606 4.340 0.000 0.000 0.217 232 Q C 0.677 176.626 176.000 -0.085 0.000 0.832 232 Q CA 0.748 56.508 55.803 -0.071 0.000 1.010 232 Q CB 1.679 30.371 28.738 -0.077 0.000 1.133 232 Q HN 0.506 nan 8.270 nan 0.000 0.489 233 G N -0.401 108.326 108.800 -0.122 0.000 3.331 233 G HA2 0.053 4.013 3.960 0.000 0.000 0.153 233 G HA3 0.053 4.013 3.960 0.000 0.000 0.153 233 G C 0.633 175.321 174.900 -0.354 0.000 1.216 233 G CA 0.207 45.197 45.100 -0.183 0.000 1.426 233 G HN 0.045 nan 8.290 nan 0.000 0.705 234 V N -0.239 119.423 119.914 -0.419 0.000 2.759 234 V HA 0.089 4.209 4.120 0.000 0.000 0.256 234 V C 2.389 178.179 176.094 -0.506 0.000 1.080 234 V CA 2.343 64.201 62.300 -0.737 0.000 1.101 234 V CB -0.721 30.857 31.823 -0.410 0.000 0.698 234 V HN 0.446 nan 8.190 nan 0.000 0.477 235 R N 0.643 121.005 120.500 -0.230 0.000 2.293 235 R HA -0.062 4.278 4.340 0.000 0.000 0.219 235 R C 2.181 178.442 176.300 -0.066 0.000 1.091 235 R CA 0.993 57.042 56.100 -0.086 0.000 1.004 235 R CB -0.249 30.046 30.300 -0.009 0.000 0.865 235 R HN 0.547 nan 8.270 nan 0.000 0.469 236 K N -0.486 119.825 120.400 -0.148 0.000 2.211 236 K HA -0.097 4.223 4.320 0.000 0.000 0.203 236 K C 1.342 178.008 176.600 0.110 0.000 1.050 236 K CA 0.813 57.076 56.287 -0.039 0.000 0.945 236 K CB -0.002 32.464 32.500 -0.057 0.000 0.732 236 K HN 0.142 nan 8.250 nan 0.000 0.451 237 F N 1.237 121.191 119.950 0.007 0.000 2.216 237 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 237 F C 1.885 177.684 175.800 -0.001 0.000 1.085 237 F CA 0.745 58.746 58.000 0.003 0.000 1.326 237 F CB -0.875 38.129 39.000 0.007 0.000 1.027 237 F HN -0.049 nan 8.300 nan 0.000 0.497 238 L N -0.330 120.999 121.223 0.175 0.000 2.353 238 L HA -0.194 4.146 4.340 0.000 0.000 0.220 238 L C 1.720 178.530 176.870 -0.100 0.000 1.133 238 L CA 0.806 55.691 54.840 0.074 0.000 0.798 238 L CB -0.608 41.479 42.059 0.046 0.000 0.922 238 L HN 0.148 nan 8.230 nan 0.000 0.445 239 N N 0.861 119.521 118.700 -0.066 0.000 2.421 239 N HA -0.006 4.734 4.740 0.000 0.000 0.201 239 N C 0.321 175.941 175.510 0.183 0.000 1.198 239 N CA -0.118 52.855 53.050 -0.130 0.000 0.838 239 N CB 0.119 38.607 38.487 0.002 0.000 1.011 239 N HN 0.104 nan 8.380 nan 0.000 0.463 240 L N 0.797 122.134 121.223 0.190 0.000 2.654 240 L HA 0.061 4.401 4.340 0.000 0.000 0.271 240 L C 1.282 178.234 176.870 0.136 0.000 1.169 240 L CA 0.805 55.715 54.840 0.116 0.000 0.947 240 L CB -0.436 41.626 42.059 0.006 0.000 1.232 240 L HN 0.346 nan 8.230 nan 0.000 0.486 241 G N 3.368 112.183 108.800 0.026 0.000 2.184 241 G HA2 -0.364 3.596 3.960 0.000 0.000 0.264 241 G HA3 -0.364 3.596 3.960 0.000 0.000 0.264 241 G C 0.754 175.579 174.900 -0.125 0.000 0.975 241 G CA 0.779 45.839 45.100 -0.066 0.000 0.642 241 G HN 0.832 nan 8.290 nan 0.000 0.536 242 H N 0.501 119.514 119.070 -0.095 0.000 2.539 242 H HA 0.195 4.751 4.556 -0.000 0.000 0.267 242 H C 2.616 177.907 175.328 -0.062 0.000 0.982 242 H CA 1.755 57.669 56.048 -0.224 0.000 1.146 242 H CB 0.038 29.589 29.762 -0.350 0.000 1.382 242 H HN 0.586 nan 8.280 nan 0.000 0.577 243 T N -1.727 112.915 114.554 0.147 0.000 2.612 243 T HA -0.206 4.144 4.350 0.000 0.000 0.259 243 T C 1.885 176.676 174.700 0.151 0.000 1.065 243 T CA 0.975 63.177 62.100 0.170 0.000 1.167 243 T CB -0.714 68.271 68.868 0.195 0.000 0.863 243 T HN 0.297 nan 8.240 nan 0.000 0.407 244 F N 2.257 122.193 119.950 -0.024 0.000 2.456 244 F HA 0.329 4.856 4.527 0.000 0.000 0.298 244 F C 2.360 178.082 175.800 -0.130 0.000 1.104 244 F CA 0.577 58.477 58.000 -0.167 0.000 1.435 244 F CB -0.329 38.435 39.000 -0.393 0.000 1.078 244 F HN 0.309 nan 8.300 nan 0.000 0.546 245 G N -1.755 107.065 108.800 0.034 0.000 2.464 245 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 245 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 245 G C 1.241 176.116 174.900 -0.041 0.000 1.138 245 G CA 0.528 45.580 45.100 -0.080 0.000 0.793 245 G HN 0.493 nan 8.290 nan 0.000 0.539 246 H N -0.476 118.584 119.070 -0.016 0.000 2.544 246 H HA 0.310 4.867 4.556 0.000 0.000 0.269 246 H C 2.704 177.923 175.328 -0.182 0.000 0.970 246 H CA 0.315 56.348 56.048 -0.025 0.000 1.219 246 H CB 0.502 30.266 29.762 0.003 0.000 1.421 246 H HN 0.420 nan 8.280 nan 0.000 0.555 247 A N 0.205 122.945 122.820 -0.135 0.000 1.878 247 A HA -0.060 4.260 4.320 0.000 0.000 0.213 247 A C 2.399 179.771 177.584 -0.353 0.000 1.192 247 A CA 0.775 52.580 52.037 -0.388 0.000 0.619 247 A CB -0.571 18.200 19.000 -0.382 0.000 0.837 247 A HN 0.174 nan 8.150 nan 0.000 0.446 248 V N 0.502 120.262 119.914 -0.257 0.000 2.295 248 V HA -0.286 3.834 4.120 0.000 0.000 0.246 248 V C 2.537 178.703 176.094 0.121 0.000 1.049 248 V CA 2.411 64.694 62.300 -0.027 0.000 1.024 248 V CB -0.759 31.048 31.823 -0.026 0.000 0.648 248 V HN 0.803 nan 8.190 nan 0.000 0.447 249 E N -0.126 120.126 120.200 0.087 0.000 2.005 249 E HA -0.268 4.082 4.350 0.000 0.000 0.198 249 E C 0.943 177.616 176.600 0.122 0.000 1.010 249 E CA 1.358 57.846 56.400 0.146 0.000 0.825 249 E CB -0.233 29.611 29.700 0.240 0.000 0.769 249 E HN 0.555 nan 8.360 nan 0.000 0.456 250 Y N 0.061 120.292 120.300 -0.116 0.000 2.518 250 Y HA 0.035 4.585 4.550 0.000 0.000 0.337 250 Y C -0.405 175.384 175.900 -0.184 0.000 1.261 250 Y CA 0.505 58.496 58.100 -0.182 0.000 1.856 250 Y CB -0.325 37.945 38.460 -0.318 0.000 1.798 250 Y HN 0.320 nan 8.280 nan 0.000 0.440 251 Y N -0.117 120.008 120.300 -0.291 0.000 2.846 251 Y HA -0.082 4.468 4.550 -0.000 0.000 0.338 251 Y C 0.616 176.217 175.900 -0.499 0.000 0.883 251 Y CA 0.125 57.988 58.100 -0.396 0.000 0.870 251 Y CB -0.115 38.043 38.460 -0.502 0.000 1.371 251 Y HN 0.479 nan 8.280 nan 0.000 0.532 252 H N 0.639 119.638 119.070 -0.119 0.000 3.058 252 H HA 0.341 4.897 4.556 0.000 0.000 0.266 252 H C 0.200 175.468 175.328 -0.101 0.000 1.135 252 H CA 0.519 56.469 56.048 -0.163 0.000 1.174 252 H CB 0.794 30.504 29.762 -0.087 0.000 1.581 252 H HN -0.036 nan 8.280 nan 0.000 0.553 253 K N 1.124 121.522 120.400 -0.003 0.000 3.077 253 K HA -0.164 4.156 4.320 0.000 0.000 0.264 253 K C 0.411 177.019 176.600 0.014 0.000 1.008 253 K CA 0.472 56.751 56.287 -0.013 0.000 0.740 253 K CB -2.413 30.053 32.500 -0.056 0.000 1.273 253 K HN 0.606 nan 8.250 nan 0.000 0.477 254 I N -2.864 117.734 120.570 0.047 0.000 2.797 254 I HA 0.462 4.632 4.170 0.000 0.000 0.310 254 I C -1.954 174.142 176.117 -0.035 0.000 0.990 254 I CA -2.751 58.545 61.300 -0.005 0.000 1.228 254 I CB 0.743 38.769 38.000 0.042 0.000 1.406 254 I HN -0.233 nan 8.210 nan 0.000 0.534 255 P HA -0.029 nan 4.420 nan 0.000 0.264 255 P C 0.140 177.476 177.300 0.061 0.000 1.183 255 P CA 0.400 63.418 63.100 -0.137 0.000 0.763 255 P CB 0.290 31.719 31.700 -0.451 0.000 0.807 256 H N 3.938 123.027 119.070 0.031 0.000 2.267 256 H HA -0.235 4.321 4.556 0.000 0.000 0.291 256 H C 2.137 177.505 175.328 0.067 0.000 1.094 256 H CA 2.806 58.890 56.048 0.060 0.000 1.227 256 H CB -0.916 28.889 29.762 0.073 0.000 1.351 256 H HN 0.538 nan 8.280 nan 0.000 0.483 257 G N -1.021 107.783 108.800 0.006 0.000 2.469 257 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 257 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 257 G C 1.401 176.339 174.900 0.063 0.000 1.150 257 G CA 1.384 46.473 45.100 -0.017 0.000 0.763 257 G HN 0.530 nan 8.290 nan 0.000 0.561 258 H N 0.783 119.853 119.070 -0.000 0.000 2.352 258 H HA 0.085 4.641 4.556 0.000 0.000 0.299 258 H C 2.812 178.097 175.328 -0.072 0.000 1.097 258 H CA 1.199 57.263 56.048 0.026 0.000 1.311 258 H CB -0.504 29.305 29.762 0.079 0.000 1.377 258 H HN 0.403 nan 8.280 nan 0.000 0.504 259 A N 0.132 122.988 122.820 0.060 0.000 2.066 259 A HA -0.034 4.286 4.320 0.000 0.000 0.218 259 A C 2.490 179.991 177.584 -0.139 0.000 1.157 259 A CA 1.134 53.166 52.037 -0.008 0.000 0.670 259 A CB -0.428 18.589 19.000 0.028 0.000 0.804 259 A HN 0.268 nan 8.150 nan 0.000 0.453 260 V N -0.413 119.330 119.914 -0.286 0.000 2.591 260 V HA -0.167 3.953 4.120 0.000 0.000 0.249 260 V C 2.532 178.462 176.094 -0.274 0.000 1.053 260 V CA 1.425 63.472 62.300 -0.422 0.000 1.068 260 V CB -0.452 31.018 31.823 -0.588 0.000 0.689 260 V HN 0.477 nan 8.190 nan 0.000 0.462 261 M N -0.520 118.929 119.600 -0.251 0.000 2.132 261 M HA -0.094 4.386 4.480 0.000 0.000 0.263 261 M C 2.263 178.455 176.300 -0.180 0.000 1.065 261 M CA 1.594 56.723 55.300 -0.285 0.000 1.122 261 M CB -0.973 31.275 32.600 -0.586 0.000 1.365 261 M HN 0.245 nan 8.290 nan 0.000 0.411 262 V N 0.015 119.863 119.914 -0.110 0.000 2.427 262 V HA -0.165 3.955 4.120 0.000 0.000 0.248 262 V C 2.519 178.643 176.094 0.050 0.000 1.051 262 V CA 1.978 64.281 62.300 0.005 0.000 1.048 262 V CB -1.489 30.396 31.823 0.104 0.000 0.666 262 V HN 0.574 nan 8.190 nan 0.000 0.456 263 G N -0.775 108.058 108.800 0.054 0.000 2.484 263 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 263 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 263 G C 1.529 176.400 174.900 -0.048 0.000 1.130 263 G CA 0.448 45.605 45.100 0.096 0.000 0.784 263 G HN 0.486 nan 8.290 nan 0.000 0.543 264 I N 0.607 121.087 120.570 -0.149 0.000 2.333 264 I HA -0.055 4.115 4.170 0.000 0.000 0.246 264 I C 2.368 178.287 176.117 -0.331 0.000 1.106 264 I CA 0.377 61.495 61.300 -0.304 0.000 1.411 264 I CB -0.006 37.860 38.000 -0.224 0.000 1.082 264 I HN 0.052 nan 8.210 nan 0.000 0.420 265 I N 0.104 120.615 120.570 -0.098 0.000 2.252 265 I HA -0.303 3.867 4.170 0.000 0.000 0.245 265 I C 2.577 178.680 176.117 -0.023 0.000 1.102 265 I CA 1.718 63.038 61.300 0.035 0.000 1.385 265 I CB -1.378 36.638 38.000 0.026 0.000 1.064 265 I HN 0.246 nan 8.210 nan 0.000 0.414 266 Y N 2.383 122.539 120.300 -0.239 0.000 2.114 266 Y HA -0.313 4.237 4.550 0.000 0.000 0.282 266 Y C 2.869 178.606 175.900 -0.272 0.000 1.165 266 Y CA 2.306 60.184 58.100 -0.369 0.000 1.148 266 Y CB -0.468 37.532 38.460 -0.767 0.000 0.972 266 Y HN 0.227 nan 8.280 nan 0.000 0.504 267 Q N 0.008 119.636 119.800 -0.287 0.000 2.124 267 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 267 Q C 2.202 177.995 176.000 -0.344 0.000 0.977 267 Q CA 2.043 57.634 55.803 -0.353 0.000 0.850 267 Q CB -0.872 27.656 28.738 -0.349 0.000 0.901 267 Q HN 0.647 nan 8.270 nan 0.000 0.429 268 F N 0.546 120.318 119.950 -0.297 0.000 2.134 268 F HA -0.176 4.351 4.527 0.000 0.000 0.299 268 F C 2.433 178.153 175.800 -0.134 0.000 1.097 268 F CA 0.855 58.661 58.000 -0.324 0.000 1.264 268 F CB -0.112 38.633 39.000 -0.426 0.000 1.001 268 F HN 0.023 nan 8.300 nan 0.000 0.479 269 I N -0.579 119.998 120.570 0.012 0.000 2.179 269 I HA -0.277 3.893 4.170 0.000 0.000 0.242 269 I C 2.199 178.229 176.117 -0.144 0.000 1.088 269 I CA 0.969 62.243 61.300 -0.044 0.000 1.357 269 I CB -0.584 37.350 38.000 -0.111 0.000 1.051 269 I HN -0.075 nan 8.210 nan 0.000 0.409 270 V N 0.995 120.714 119.914 -0.325 0.000 2.594 270 V HA -0.244 3.876 4.120 0.000 0.000 0.253 270 V C 2.594 178.525 176.094 -0.273 0.000 1.069 270 V CA 1.789 63.878 62.300 -0.352 0.000 1.082 270 V CB -0.842 30.691 31.823 -0.484 0.000 0.680 270 V HN 0.492 nan 8.190 nan 0.000 0.469 271 A N 0.074 122.834 122.820 -0.100 0.000 1.968 271 A HA -0.130 4.190 4.320 0.000 0.000 0.217 271 A C 2.061 179.672 177.584 0.044 0.000 1.169 271 A CA 1.478 53.559 52.037 0.073 0.000 0.638 271 A CB -0.400 18.859 19.000 0.433 0.000 0.812 271 A HN 0.580 nan 8.150 nan 0.000 0.446 272 N N 0.303 119.046 118.700 0.072 0.000 2.333 272 N HA 0.011 4.751 4.740 0.000 0.000 0.178 272 N C 1.734 177.218 175.510 -0.043 0.000 1.018 272 N CA 1.215 54.296 53.050 0.052 0.000 0.882 272 N CB -0.342 38.205 38.487 0.100 0.000 0.984 272 N HN 0.425 nan 8.380 nan 0.000 0.434 273 A N 0.494 123.254 122.820 -0.100 0.000 2.168 273 A HA 0.092 4.412 4.320 0.000 0.000 0.215 273 A C 2.032 179.507 177.584 -0.182 0.000 1.152 273 A CA 0.669 52.642 52.037 -0.108 0.000 0.716 273 A CB -0.133 18.804 19.000 -0.105 0.000 0.794 273 A HN 0.150 nan 8.150 nan 0.000 0.465 274 L N -3.159 117.861 121.223 -0.338 0.000 2.541 274 L HA 0.210 4.550 4.340 0.000 0.000 0.187 274 L C 1.496 178.133 176.870 -0.389 0.000 1.098 274 L CA 0.458 54.991 54.840 -0.511 0.000 0.846 274 L CB -0.275 41.178 42.059 -1.011 0.000 1.151 274 L HN 0.334 nan 8.230 nan 0.000 0.492 275 F N -0.279 119.671 119.950 -0.001 0.000 2.727 275 F HA 0.155 4.681 4.527 -0.000 0.000 0.302 275 F C 0.514 176.303 175.800 -0.019 0.000 1.097 275 F CA -0.533 57.463 58.000 -0.007 0.000 1.330 275 F CB -0.721 38.276 39.000 -0.006 0.000 1.084 275 F HN 0.095 nan 8.300 nan 0.000 0.578 276 D N 0.573 121.025 120.400 0.087 0.000 2.686 276 D HA -0.225 4.415 4.640 0.000 0.000 0.235 276 D C 0.917 177.233 176.300 0.027 0.000 1.160 276 D CA 0.782 54.809 54.000 0.045 0.000 0.645 276 D CB -0.941 39.880 40.800 0.034 0.000 1.039 276 D HN 0.195 nan 8.370 nan 0.000 0.423 277 S N 0.431 116.140 115.700 0.015 0.000 2.547 277 S HA -0.136 4.334 4.470 0.000 0.000 0.235 277 S C 0.710 175.142 174.600 -0.280 0.000 0.980 277 S CA 0.670 58.770 58.200 -0.167 0.000 0.941 277 S CB 0.047 63.042 63.200 -0.341 0.000 0.763 277 S HN 0.463 nan 8.310 nan 0.000 0.532 278 K N 1.649 121.971 120.400 -0.130 0.000 3.244 278 K HA -0.158 4.162 4.320 0.000 0.000 0.270 278 K C -0.803 175.749 176.600 -0.081 0.000 1.016 278 K CA 0.538 56.782 56.287 -0.072 0.000 0.754 278 K CB -2.343 30.124 32.500 -0.054 0.000 1.326 278 K HN 0.546 nan 8.250 nan 0.000 0.465 279 H N 0.848 119.941 119.070 0.038 0.000 2.582 279 H HA 0.104 4.660 4.556 0.000 0.000 0.345 279 H C 0.319 175.659 175.328 0.020 0.000 1.104 279 H CA -0.283 55.769 56.048 0.006 0.000 1.390 279 H CB 0.959 30.705 29.762 -0.026 0.000 1.461 279 H HN 0.069 nan 8.280 nan 0.000 0.551 280 D N 4.309 124.797 120.400 0.145 0.000 2.508 280 D HA -0.010 4.630 4.640 0.000 0.000 0.224 280 D C 1.354 177.729 176.300 0.126 0.000 1.171 280 D CA -0.301 53.747 54.000 0.080 0.000 1.006 280 D CB -0.109 40.679 40.800 -0.020 0.000 1.073 280 D HN 0.336 nan 8.370 nan 0.000 0.513 281 I N 1.335 121.990 120.570 0.142 0.000 2.151 281 I HA -0.273 3.897 4.170 0.000 0.000 0.243 281 I C 2.166 178.269 176.117 -0.023 0.000 1.080 281 I CA 0.928 62.295 61.300 0.113 0.000 1.339 281 I CB -1.259 36.822 38.000 0.135 0.000 1.039 281 I HN 0.239 nan 8.210 nan 0.000 0.409 282 S N -0.402 115.295 115.700 -0.006 0.000 2.440 282 S HA -0.237 4.233 4.470 0.000 0.000 0.238 282 S C 1.924 176.489 174.600 -0.059 0.000 1.010 282 S CA 1.465 59.634 58.200 -0.051 0.000 0.972 282 S CB -0.617 62.623 63.200 0.067 0.000 0.774 282 S HN 0.637 nan 8.310 nan 0.000 0.501 283 H N 0.244 119.227 119.070 -0.145 0.000 2.333 283 H HA -0.037 4.519 4.556 0.000 0.000 0.302 283 H C 1.616 176.799 175.328 -0.242 0.000 1.075 283 H CA 1.612 57.511 56.048 -0.248 0.000 1.348 283 H CB -0.440 29.059 29.762 -0.438 0.000 1.393 283 H HN 0.409 nan 8.280 nan 0.000 0.509 284 Y N -0.212 119.903 120.300 -0.309 0.000 2.373 284 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 284 Y C 2.321 178.111 175.900 -0.183 0.000 1.129 284 Y CA 0.467 58.416 58.100 -0.251 0.000 1.226 284 Y CB -0.027 38.414 38.460 -0.031 0.000 1.000 284 Y HN 0.298 nan 8.280 nan 0.000 0.549 285 I N -0.034 120.472 120.570 -0.107 0.000 2.439 285 I HA -0.263 3.907 4.170 0.000 0.000 0.251 285 I C 2.279 178.331 176.117 -0.108 0.000 1.139 285 I CA 1.433 62.624 61.300 -0.182 0.000 1.438 285 I CB -0.988 36.743 38.000 -0.447 0.000 1.085 285 I HN 0.348 nan 8.210 nan 0.000 0.427 286 Q N -0.412 119.329 119.800 -0.100 0.000 2.269 286 Q HA -0.195 4.145 4.340 0.000 0.000 0.201 286 Q C 2.303 178.304 176.000 0.001 0.000 0.946 286 Q CA 0.858 56.636 55.803 -0.043 0.000 0.877 286 Q CB -0.012 28.708 28.738 -0.030 0.000 0.963 286 Q HN 0.546 nan 8.270 nan 0.000 0.472 287 Y N 0.260 120.435 120.300 -0.207 0.000 2.242 287 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 287 Y C 1.699 177.547 175.900 -0.086 0.000 1.137 287 Y CA 0.847 58.843 58.100 -0.172 0.000 1.181 287 Y CB 0.222 38.525 38.460 -0.263 0.000 0.989 287 Y HN 0.103 nan 8.280 nan 0.000 0.527 288 L N -0.222 120.932 121.223 -0.114 0.000 2.141 288 L HA -0.226 4.114 4.340 0.000 0.000 0.209 288 L C 2.192 179.067 176.870 0.007 0.000 1.094 288 L CA 1.057 55.837 54.840 -0.101 0.000 0.763 288 L CB -0.403 41.571 42.059 -0.142 0.000 0.908 288 L HN 0.344 nan 8.230 nan 0.000 0.437 289 I N -0.527 120.033 120.570 -0.018 0.000 2.286 289 I HA -0.271 3.899 4.170 0.000 0.000 0.245 289 I C 2.486 178.593 176.117 -0.018 0.000 1.104 289 I CA 1.236 62.535 61.300 -0.002 0.000 1.397 289 I CB -0.217 37.785 38.000 0.003 0.000 1.072 289 I HN 0.332 nan 8.210 nan 0.000 0.417 290 Q N 0.413 120.197 119.800 -0.027 0.000 2.224 290 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 290 Q C 2.254 178.207 176.000 -0.078 0.000 0.970 290 Q CA 1.075 56.861 55.803 -0.027 0.000 0.865 290 Q CB 0.037 28.792 28.738 0.028 0.000 0.922 290 Q HN 0.548 nan 8.270 nan 0.000 0.445 291 L N -1.272 119.858 121.223 -0.155 0.000 2.240 291 L HA 0.050 4.390 4.340 0.000 0.000 0.211 291 L C 1.341 178.145 176.870 -0.110 0.000 1.106 291 L CA 0.865 55.577 54.840 -0.214 0.000 0.793 291 L CB 0.059 41.893 42.059 -0.374 0.000 0.927 291 L HN 0.478 nan 8.230 nan 0.000 0.446 292 G N -2.107 106.640 108.800 -0.089 0.000 2.192 292 G HA2 -0.244 3.716 3.960 0.000 0.000 0.193 292 G HA3 -0.244 3.716 3.960 0.000 0.000 0.193 292 G C -0.088 174.719 174.900 -0.154 0.000 0.999 292 G CA -0.707 44.382 45.100 -0.019 0.000 0.659 292 G HN 0.104 nan 8.290 nan 0.000 0.503 293 Y N 0.901 121.105 120.300 -0.161 0.000 2.717 293 Y HA 0.330 4.880 4.550 -0.000 0.000 0.330 293 Y C -1.238 174.596 175.900 -0.111 0.000 1.217 293 Y CA -0.546 57.414 58.100 -0.232 0.000 1.506 293 Y CB 0.555 38.842 38.460 -0.288 0.000 1.268 293 Y HN -0.023 nan 8.280 nan 0.000 0.561 294 P HA -0.035 nan 4.420 nan 0.000 0.290 294 P C 0.371 177.714 177.300 0.073 0.000 1.584 294 P CA 0.460 63.607 63.100 0.078 0.000 0.813 294 P CB -0.500 31.275 31.700 0.126 0.000 1.775 295 L N -0.532 120.730 121.223 0.065 0.000 2.862 295 L HA -0.277 4.063 4.340 0.000 0.000 0.228 295 L C 1.361 178.260 176.870 0.049 0.000 1.230 295 L CA 1.321 56.195 54.840 0.057 0.000 0.808 295 L CB -1.064 41.029 42.059 0.056 0.000 0.947 295 L HN 0.288 nan 8.230 nan 0.000 0.459 296 D N -2.083 118.341 120.400 0.040 0.000 2.367 296 D HA -0.000 4.640 4.640 0.000 0.000 0.207 296 D C 1.041 177.333 176.300 -0.012 0.000 1.034 296 D CA 0.130 54.142 54.000 0.020 0.000 0.861 296 D CB 0.067 40.879 40.800 0.019 0.000 0.943 296 D HN 0.326 nan 8.370 nan 0.000 0.515 310 M N 0.327 119.997 119.600 0.117 0.000 2.446 310 M HA -0.077 4.403 4.480 0.000 0.000 0.263 310 M C 0.450 176.795 176.300 0.074 0.000 1.066 310 M CA 1.158 56.505 55.300 0.079 0.000 1.087 310 M CB -0.086 32.547 32.600 0.054 0.000 1.406 310 M HN 0.131 nan 8.290 nan 0.000 0.459 311 L N 1.235 122.490 121.223 0.053 0.000 2.480 311 L HA 0.128 4.468 4.340 0.000 0.000 0.243 311 L C 0.374 177.261 176.870 0.028 0.000 1.315 311 L CA 0.345 55.207 54.840 0.037 0.000 1.231 311 L CB -0.745 41.324 42.059 0.017 0.000 1.444 311 L HN 0.288 nan 8.230 nan 0.000 0.409 312 S N -1.343 114.383 115.700 0.044 0.000 3.446 312 S HA -0.008 4.462 4.470 0.000 0.000 0.129 312 S C 0.194 174.815 174.600 0.035 0.000 0.819 312 S CA -0.342 57.876 58.200 0.030 0.000 1.474 312 S CB -1.153 62.057 63.200 0.017 0.000 1.037 312 S HN 0.476 nan 8.310 nan 0.000 0.680 313 D N 2.070 122.503 120.400 0.056 0.000 2.335 313 D HA 0.205 4.845 4.640 0.000 0.000 0.236 313 D C 0.758 177.085 176.300 0.044 0.000 1.297 313 D CA 0.420 54.457 54.000 0.062 0.000 0.906 313 D CB 0.553 41.411 40.800 0.097 0.000 1.164 313 D HN 0.268 nan 8.370 nan 0.000 0.469 314 K N 0.349 120.776 120.400 0.046 0.000 2.469 314 K HA 0.104 4.424 4.320 0.000 0.000 0.201 314 K C 0.413 177.042 176.600 0.049 0.000 1.028 314 K CA 0.202 56.509 56.287 0.033 0.000 1.170 314 K CB 0.360 32.868 32.500 0.013 0.000 0.874 314 K HN 0.262 nan 8.250 nan 0.000 0.507 315 K N -0.048 120.389 120.400 0.062 0.000 2.438 315 K HA 0.119 4.439 4.320 0.000 0.000 0.206 315 K C -0.148 176.492 176.600 0.067 0.000 1.081 315 K CA -0.211 56.115 56.287 0.065 0.000 1.053 315 K CB 0.538 33.087 32.500 0.081 0.000 0.908 315 K HN 0.030 nan 8.250 nan 0.000 0.556 316 N N 1.930 120.668 118.700 0.063 0.000 2.322 316 N HA 0.121 4.861 4.740 0.000 0.000 0.270 316 N C -0.623 174.919 175.510 0.053 0.000 1.286 316 N CA 0.042 53.131 53.050 0.065 0.000 0.948 316 N CB 0.443 38.966 38.487 0.061 0.000 1.164 316 N HN 0.081 nan 8.380 nan 0.000 0.551 317 D N -2.680 117.753 120.400 0.054 0.000 2.692 317 D HA 0.131 4.771 4.640 0.000 0.000 0.290 317 D C -1.082 175.240 176.300 0.037 0.000 1.281 317 D CA -0.745 53.279 54.000 0.039 0.000 0.804 317 D CB 0.586 41.407 40.800 0.036 0.000 1.331 317 D HN 0.008 nan 8.370 nan 0.000 0.432 318 K N 0.324 120.738 120.400 0.023 0.000 2.989 318 K HA 0.071 4.391 4.320 0.000 0.000 0.264 318 K C -0.290 176.320 176.600 0.017 0.000 1.228 318 K CA 0.621 56.919 56.287 0.018 0.000 1.186 318 K CB -0.483 32.022 32.500 0.009 0.000 1.409 318 K HN 0.489 nan 8.250 nan 0.000 0.271 319 Q N -1.841 117.979 119.800 0.033 0.000 2.353 319 Q HA 0.190 4.530 4.340 0.000 0.000 0.226 319 Q C 0.551 176.608 176.000 0.096 0.000 0.741 319 Q CA 0.123 55.941 55.803 0.025 0.000 0.934 319 Q CB 1.323 30.049 28.738 -0.019 0.000 1.292 319 Q HN 0.402 nan 8.270 nan 0.000 0.481 320 G N 0.625 109.507 108.800 0.138 0.000 2.350 320 G HA2 0.144 4.104 3.960 0.000 0.000 0.276 320 G HA3 0.144 4.104 3.960 0.000 0.000 0.276 320 G C -1.027 173.971 174.900 0.162 0.000 1.313 320 G CA -0.513 44.696 45.100 0.181 0.000 0.903 320 G HN 0.155 nan 8.290 nan 0.000 0.490 321 V N -0.500 119.479 119.914 0.108 0.000 3.061 321 V HA 0.456 4.576 4.120 0.000 0.000 0.306 321 V C 0.045 176.190 176.094 0.084 0.000 1.118 321 V CA 0.143 62.481 62.300 0.063 0.000 1.231 321 V CB 1.025 32.852 31.823 0.007 0.000 0.956 321 V HN 0.722 nan 8.190 nan 0.000 0.499 322 Q N 3.005 122.858 119.800 0.089 0.000 2.709 322 Q HA 0.477 4.817 4.340 0.000 0.000 0.232 322 Q C -1.062 175.001 176.000 0.105 0.000 0.856 322 Q CA -0.050 55.816 55.803 0.104 0.000 0.788 322 Q CB 1.849 30.651 28.738 0.106 0.000 1.386 322 Q HN 0.841 nan 8.270 nan 0.000 0.453 323 M N 0.868 120.529 119.600 0.102 0.000 2.444 323 M HA 0.437 4.917 4.480 0.000 0.000 0.319 323 M C 0.241 176.607 176.300 0.110 0.000 1.183 323 M CA -0.874 54.490 55.300 0.107 0.000 1.032 323 M CB 1.664 34.318 32.600 0.091 0.000 1.569 323 M HN 0.075 nan 8.290 nan 0.000 0.468 324 V N 4.241 124.214 119.914 0.097 0.000 2.247 324 V HA 0.286 4.406 4.120 0.000 0.000 0.262 324 V C -0.108 175.991 176.094 0.009 0.000 1.096 324 V CA -0.233 62.121 62.300 0.090 0.000 0.895 324 V CB -0.281 31.609 31.823 0.112 0.000 1.141 324 V HN 0.601 nan 8.190 nan 0.000 0.478 325 L N 4.574 125.820 121.223 0.037 0.000 2.312 325 L HA 0.548 4.888 4.340 0.000 0.000 0.281 325 L C 0.113 176.959 176.870 -0.039 0.000 1.070 325 L CA -0.208 54.656 54.840 0.041 0.000 0.805 325 L CB 1.630 43.857 42.059 0.279 0.000 1.174 325 L HN 0.531 nan 8.230 nan 0.000 0.434 326 M N 3.475 123.024 119.600 -0.084 0.000 2.080 326 M HA 0.233 4.713 4.480 0.000 0.000 0.350 326 M C 0.733 177.092 176.300 0.098 0.000 1.173 326 M CA -0.129 55.106 55.300 -0.108 0.000 1.052 326 M CB 0.867 33.333 32.600 -0.223 0.000 1.577 326 M HN 0.597 nan 8.290 nan 0.000 0.455 327 R N 2.176 122.630 120.500 -0.076 0.000 2.127 327 R HA 0.121 4.461 4.340 0.000 0.000 0.217 327 R C 0.125 176.418 176.300 -0.012 0.000 1.074 327 R CA 0.863 56.897 56.100 -0.109 0.000 0.991 327 R CB 0.577 30.597 30.300 -0.466 0.000 0.895 327 R HN 0.775 nan 8.270 nan 0.000 0.450 328 Q N -1.018 118.772 119.800 -0.016 0.000 2.545 328 Q HA 0.087 4.427 4.340 0.000 0.000 0.273 328 Q C -1.565 174.457 176.000 0.036 0.000 0.975 328 Q CA -0.624 55.195 55.803 0.028 0.000 0.876 328 Q CB 0.899 29.642 28.738 0.008 0.000 1.472 328 Q HN -0.054 nan 8.270 nan 0.000 0.389 329 F N 2.038 122.047 119.950 0.099 0.000 2.549 329 F HA 0.182 4.709 4.527 0.000 0.000 0.400 329 F C 1.607 177.410 175.800 0.005 0.000 1.011 329 F CA 2.546 60.581 58.000 0.059 0.000 1.148 329 F CB 0.424 39.465 39.000 0.067 0.000 0.993 329 F HN 0.824 nan 8.300 nan 0.000 0.540 330 G N 2.407 111.286 108.800 0.131 0.000 2.132 330 G HA2 -0.247 3.713 3.960 0.000 0.000 0.234 330 G HA3 -0.247 3.713 3.960 0.000 0.000 0.234 330 G C -0.354 174.533 174.900 -0.022 0.000 0.989 330 G CA 0.022 45.154 45.100 0.053 0.000 0.676 330 G HN 0.744 nan 8.290 nan 0.000 0.522 331 D N -0.018 120.331 120.400 -0.085 0.000 2.714 331 D HA 0.440 5.080 4.640 0.000 0.000 0.264 331 D C -0.115 176.042 176.300 -0.239 0.000 1.231 331 D CA -0.458 53.463 54.000 -0.133 0.000 0.802 331 D CB -0.077 40.663 40.800 -0.099 0.000 1.319 331 D HN 0.124 nan 8.370 nan 0.000 0.528 332 I N 1.618 121.950 120.570 -0.397 0.000 2.428 332 I HA 0.423 4.593 4.170 0.000 0.000 0.296 332 I C 0.711 176.588 176.117 -0.399 0.000 0.985 332 I CA -0.740 60.211 61.300 -0.581 0.000 1.260 332 I CB 1.613 38.883 38.000 -1.216 0.000 1.389 332 I HN 0.152 nan 8.210 nan 0.000 0.484 333 V N 4.229 124.026 119.914 -0.195 0.000 3.145 333 V HA 0.898 5.018 4.120 0.000 0.000 0.311 333 V C -0.907 175.266 176.094 0.131 0.000 1.238 333 V CA -0.767 61.541 62.300 0.013 0.000 1.066 333 V CB 2.340 34.126 31.823 -0.061 0.000 1.144 333 V HN 0.384 nan 8.190 nan 0.000 0.465 334 V N 2.005 122.019 119.914 0.165 0.000 2.817 334 V HA 0.768 4.888 4.120 0.000 0.000 0.303 334 V C -0.888 175.296 176.094 0.150 0.000 1.151 334 V CA 0.071 62.472 62.300 0.167 0.000 0.929 334 V CB 1.245 33.175 31.823 0.179 0.000 1.030 334 V HN 1.417 nan 8.190 nan 0.000 0.427 335 Q N 2.479 122.370 119.800 0.152 0.000 2.736 335 Q HA 0.350 4.690 4.340 0.000 0.000 0.273 335 Q C -1.094 175.002 176.000 0.161 0.000 0.948 335 Q CA -0.906 54.995 55.803 0.163 0.000 0.854 335 Q CB 1.214 30.062 28.738 0.184 0.000 1.569 335 Q HN 0.891 nan 8.270 nan 0.000 0.405 336 H N 1.188 120.301 119.070 0.071 0.000 3.016 336 H HA 0.231 4.787 4.556 -0.000 0.000 0.345 336 H C -1.340 174.014 175.328 0.043 0.000 1.066 336 H CA 0.983 57.064 56.048 0.055 0.000 1.390 336 H CB 0.768 30.556 29.762 0.043 0.000 1.344 336 H HN 0.399 nan 8.280 nan 0.000 0.605 337 V N 6.510 126.047 119.914 -0.630 0.000 2.532 337 V HA 0.022 4.142 4.120 0.000 0.000 0.294 337 V C -0.688 175.096 176.094 -0.517 0.000 1.036 337 V CA -0.946 61.081 62.300 -0.454 0.000 0.876 337 V CB 1.652 33.367 31.823 -0.180 0.000 1.012 337 V HN 0.956 nan 8.190 nan 0.000 0.432 338 D N 4.014 124.161 120.400 -0.421 0.000 2.506 338 D HA -0.095 4.545 4.640 0.000 0.000 0.234 338 D C 1.221 177.446 176.300 -0.124 0.000 1.143 338 D CA -0.103 53.778 54.000 -0.198 0.000 0.871 338 D CB 0.924 41.681 40.800 -0.071 0.000 1.190 338 D HN 0.770 nan 8.370 nan 0.000 0.459 339 Q N 1.185 120.949 119.800 -0.059 0.000 2.508 339 Q HA -0.144 4.196 4.340 0.000 0.000 0.214 339 Q C 1.393 177.375 176.000 -0.029 0.000 0.979 339 Q CA 0.320 56.115 55.803 -0.013 0.000 0.911 339 Q CB -0.053 28.694 28.738 0.015 0.000 0.969 339 Q HN 0.516 nan 8.270 nan 0.000 0.504 340 L N 1.062 122.228 121.223 -0.095 0.000 2.034 340 L HA -0.059 4.281 4.340 0.000 0.000 0.203 340 L C 1.789 178.469 176.870 -0.317 0.000 1.074 340 L CA 2.063 56.774 54.840 -0.214 0.000 0.748 340 L CB -1.155 40.765 42.059 -0.232 0.000 0.905 340 L HN 0.241 nan 8.230 nan 0.000 0.439 341 T N 1.039 115.448 114.554 -0.241 0.000 2.822 341 T HA -0.181 4.169 4.350 0.000 0.000 0.270 341 T C 2.034 176.668 174.700 -0.109 0.000 1.064 341 T CA 1.362 63.338 62.100 -0.206 0.000 1.131 341 T CB -0.149 68.605 68.868 -0.190 0.000 0.858 341 T HN 0.272 nan 8.240 nan 0.000 0.483 342 L N 0.254 121.464 121.223 -0.022 0.000 2.127 342 L HA 0.017 4.357 4.340 0.000 0.000 0.203 342 L C 2.847 179.846 176.870 0.215 0.000 1.080 342 L CA 1.004 55.949 54.840 0.174 0.000 0.768 342 L CB -0.555 41.642 42.059 0.229 0.000 0.924 342 L HN 0.246 nan 8.230 nan 0.000 0.444 343 Q N -0.097 119.774 119.800 0.119 0.000 2.124 343 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 343 Q C 2.031 178.207 176.000 0.293 0.000 0.977 343 Q CA 1.705 57.618 55.803 0.184 0.000 0.850 343 Q CB 0.023 28.850 28.738 0.149 0.000 0.901 343 Q HN 0.622 nan 8.270 nan 0.000 0.429 344 H N -1.570 117.537 119.070 0.062 0.000 2.482 344 H HA 0.105 4.661 4.556 -0.000 0.000 0.286 344 H C 1.900 177.255 175.328 0.045 0.000 1.017 344 H CA 0.221 56.293 56.048 0.040 0.000 1.322 344 H CB 0.293 30.061 29.762 0.010 0.000 1.426 344 H HN 0.361 nan 8.280 nan 0.000 0.546 345 A N 0.412 123.332 122.820 0.165 0.000 1.969 345 A HA -0.141 4.179 4.320 0.000 0.000 0.218 345 A C 2.012 179.727 177.584 0.219 0.000 1.169 345 A CA 1.005 53.082 52.037 0.065 0.000 0.635 345 A CB -0.705 18.151 19.000 -0.241 0.000 0.810 345 A HN 0.532 nan 8.150 nan 0.000 0.445 346 C N -0.077 119.416 119.300 0.321 0.000 2.435 346 C HA 0.424 4.884 4.460 0.000 0.000 0.326 346 C C 1.288 176.399 174.990 0.201 0.000 1.328 346 C CA 0.126 59.314 59.018 0.284 0.000 1.741 346 C CB -1.874 26.080 27.740 0.357 0.000 1.998 346 C HN 0.617 nan 8.230 nan 0.000 0.585 347 E N -1.698 118.592 120.200 0.151 0.000 2.555 347 E HA -0.037 4.313 4.350 0.000 0.000 0.209 347 E C 1.797 178.423 176.600 0.043 0.000 0.847 347 E CA -0.106 56.347 56.400 0.087 0.000 1.438 347 E CB -0.071 29.667 29.700 0.063 0.000 1.420 347 E HN 0.434 nan 8.360 nan 0.000 0.755 348 Q N 0.815 120.654 119.800 0.065 0.000 2.187 348 Q HA -0.035 4.305 4.340 0.000 0.000 0.199 348 Q C 1.965 178.006 176.000 0.068 0.000 0.957 348 Q CA 0.728 56.553 55.803 0.036 0.000 0.857 348 Q CB 0.295 29.072 28.738 0.066 0.000 0.929 348 Q HN 0.210 nan 8.270 nan 0.000 0.453 349 L N 0.934 122.246 121.223 0.149 0.000 2.395 349 L HA -0.006 4.334 4.340 0.000 0.000 0.218 349 L C 1.782 178.777 176.870 0.209 0.000 1.130 349 L CA 1.200 56.194 54.840 0.258 0.000 0.826 349 L CB -0.112 42.067 42.059 0.199 0.000 0.941 349 L HN -0.101 nan 8.230 nan 0.000 0.451 350 K N -0.884 119.572 120.400 0.094 0.000 2.288 350 K HA 0.044 4.364 4.320 0.000 0.000 0.201 350 K C 1.736 178.309 176.600 -0.045 0.000 1.048 350 K CA 1.030 57.350 56.287 0.055 0.000 0.956 350 K CB -0.402 32.126 32.500 0.047 0.000 0.746 350 K HN 0.301 nan 8.250 nan 0.000 0.461 351 T N 1.087 115.515 114.554 -0.211 0.000 2.969 351 T HA -0.128 4.222 4.350 0.000 0.000 0.271 351 T C 0.331 174.698 174.700 -0.554 0.000 1.127 351 T CA 1.286 63.109 62.100 -0.461 0.000 1.102 351 T CB -0.177 68.239 68.868 -0.754 0.000 0.855 351 T HN 0.058 nan 8.240 nan 0.000 0.536 352 Y N 0.000 120.322 120.300 0.037 0.000 2.660 352 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 352 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 352 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 352 Y HN 0.000 nan 8.280 nan 0.000 0.758