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 2ifu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQKISEAHE HIAKAEKYLK TSFXKWKPDY DSAASEYAKA AVAFKNAKQL DATA SEQUENCE EQAKDAYLQE AEAHANNRSL FHAAKAFEQA GXXLKDLQRX PEAVQYIEKA DATA SEQUENCE SVXYVENGTP DTAAXALDRA GKLXEPLDLS KAVHLYQQAA AVFENEERLR DATA SEQUENCE QAAELIGKAS RLLVRQQKFD EAAASLQKEK SXYKEXENYP TCYKKCIAQV DATA SEQUENCE LVQLHRADYV AAQKCVRESY SIPGFSGSED CAALEDLLQA YDEQDEEQLL DATA SEQUENCE RVCRSPLVTY XDNDYAKLAI SLKVP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 A N -0.909 121.927 122.820 0.027 0.000 2.070 2 A HA -0.016 4.303 4.320 -0.001 0.000 0.220 2 A C 1.868 179.462 177.584 0.017 0.000 1.159 2 A CA 2.469 54.523 52.037 0.028 0.000 0.656 2 A CB -0.605 18.407 19.000 0.019 0.000 0.800 2 A HN 0.871 nan 8.150 nan 0.000 0.453 3 Q N 0.364 120.169 119.800 0.008 0.000 2.077 3 Q HA -0.203 4.137 4.340 -0.001 0.000 0.206 3 Q C 1.927 177.921 176.000 -0.010 0.000 0.989 3 Q CA 2.175 57.975 55.803 -0.004 0.000 0.853 3 Q CB -0.125 28.611 28.738 -0.003 0.000 0.907 3 Q HN 0.525 nan 8.270 nan 0.000 0.418 4 K N -0.317 120.082 120.400 -0.002 0.000 2.103 4 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 4 K C 2.120 178.689 176.600 -0.051 0.000 1.052 4 K CA 1.035 57.311 56.287 -0.019 0.000 0.945 4 K CB -0.149 32.352 32.500 0.001 0.000 0.722 4 K HN 0.291 nan 8.250 nan 0.000 0.443 5 I N 0.991 121.567 120.570 0.011 0.000 2.226 5 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 5 I C 2.615 178.784 176.117 0.086 0.000 1.100 5 I CA 1.055 62.394 61.300 0.065 0.000 1.374 5 I CB -0.377 37.738 38.000 0.192 0.000 1.057 5 I HN 0.083 nan 8.210 nan 0.000 0.413 6 S N 0.330 116.053 115.700 0.039 0.000 2.370 6 S HA -0.256 4.214 4.470 -0.001 0.000 0.226 6 S C 1.990 176.567 174.600 -0.037 0.000 1.033 6 S CA 1.825 60.031 58.200 0.011 0.000 1.011 6 S CB -0.290 62.898 63.200 -0.021 0.000 0.852 6 S HN 0.493 nan 8.310 nan 0.000 0.457 7 E N 0.634 120.782 120.200 -0.086 0.000 2.106 7 E HA -0.049 4.301 4.350 -0.001 0.000 0.192 7 E C 2.441 178.928 176.600 -0.189 0.000 0.984 7 E CA 0.917 57.222 56.400 -0.157 0.000 0.806 7 E CB -0.329 29.314 29.700 -0.094 0.000 0.750 7 E HN 0.650 nan 8.360 nan 0.000 0.458 8 A N 1.094 123.760 122.820 -0.257 0.000 1.877 8 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 8 A C 1.711 179.061 177.584 -0.390 0.000 1.186 8 A CA 1.787 53.504 52.037 -0.534 0.000 0.620 8 A CB -0.849 17.241 19.000 -1.518 0.000 0.822 8 A HN 0.249 nan 8.150 nan 0.000 0.443 9 H N -0.455 118.486 119.070 -0.215 0.000 2.421 9 H HA -0.060 4.496 4.556 -0.001 0.000 0.298 9 H C 2.052 177.330 175.328 -0.082 0.000 1.087 9 H CA 1.689 57.701 56.048 -0.059 0.000 1.330 9 H CB -0.028 29.728 29.762 -0.009 0.000 1.388 9 H HN 0.653 nan 8.280 nan 0.000 0.526 10 E N -0.560 119.601 120.200 -0.065 0.000 2.106 10 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 10 E C 1.720 178.209 176.600 -0.185 0.000 0.984 10 E CA 0.752 57.056 56.400 -0.160 0.000 0.806 10 E CB 0.094 29.629 29.700 -0.275 0.000 0.750 10 E HN 0.620 nan 8.360 nan 0.000 0.458 11 H N 0.185 119.188 119.070 -0.113 0.000 2.357 11 H HA -0.068 4.488 4.556 -0.001 0.000 0.301 11 H C 2.195 177.424 175.328 -0.166 0.000 1.082 11 H CA 0.868 56.835 56.048 -0.136 0.000 1.342 11 H CB 0.027 29.694 29.762 -0.159 0.000 1.389 11 H HN 0.140 nan 8.280 nan 0.000 0.511 12 I N 0.928 121.490 120.570 -0.013 0.000 2.179 12 I HA -0.207 3.963 4.170 -0.001 0.000 0.242 12 I C 2.769 178.855 176.117 -0.052 0.000 1.088 12 I CA 1.125 62.410 61.300 -0.025 0.000 1.357 12 I CB -1.408 36.645 38.000 0.088 0.000 1.051 12 I HN 0.099 nan 8.210 nan 0.000 0.409 13 A N 0.665 123.472 122.820 -0.021 0.000 1.917 13 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 13 A C 2.443 179.970 177.584 -0.096 0.000 1.182 13 A CA 2.060 54.074 52.037 -0.040 0.000 0.633 13 A CB -0.585 18.395 19.000 -0.033 0.000 0.819 13 A HN 0.379 nan 8.150 nan 0.000 0.448 14 K N -0.875 119.458 120.400 -0.110 0.000 2.031 14 K HA 0.049 4.369 4.320 -0.001 0.000 0.205 14 K C 2.389 178.912 176.600 -0.129 0.000 1.049 14 K CA 0.876 57.068 56.287 -0.159 0.000 0.939 14 K CB -0.341 32.120 32.500 -0.066 0.000 0.717 14 K HN 0.414 nan 8.250 nan 0.000 0.438 15 A N 1.703 124.444 122.820 -0.131 0.000 1.896 15 A HA -0.313 4.007 4.320 -0.001 0.000 0.220 15 A C 1.906 179.409 177.584 -0.135 0.000 1.206 15 A CA 2.163 54.038 52.037 -0.271 0.000 0.647 15 A CB -0.686 17.731 19.000 -0.972 0.000 0.828 15 A HN 0.399 nan 8.150 nan 0.000 0.455 16 E N -1.080 119.059 120.200 -0.102 0.000 2.150 16 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 16 E C 2.124 178.703 176.600 -0.035 0.000 0.985 16 E CA 1.229 57.623 56.400 -0.010 0.000 0.814 16 E CB -0.080 29.632 29.700 0.019 0.000 0.752 16 E HN 0.653 nan 8.360 nan 0.000 0.466 17 K N -0.242 120.090 120.400 -0.113 0.000 2.103 17 K HA -0.134 4.186 4.320 -0.001 0.000 0.204 17 K C 1.677 178.181 176.600 -0.160 0.000 1.052 17 K CA 0.933 57.117 56.287 -0.171 0.000 0.945 17 K CB 0.023 32.349 32.500 -0.291 0.000 0.722 17 K HN 0.101 nan 8.250 nan 0.000 0.443 18 Y N 0.917 121.163 120.300 -0.090 0.000 2.274 18 Y HA -0.141 4.409 4.550 -0.001 0.000 0.290 18 Y C 1.818 177.647 175.900 -0.117 0.000 1.145 18 Y CA 0.979 59.017 58.100 -0.103 0.000 1.203 18 Y CB -0.121 38.268 38.460 -0.117 0.000 0.984 18 Y HN 0.011 nan 8.280 nan 0.000 0.533 19 L N -0.554 120.702 121.223 0.054 0.000 2.217 19 L HA -0.095 4.244 4.340 -0.001 0.000 0.211 19 L C 1.190 178.047 176.870 -0.023 0.000 1.107 19 L CA 0.585 55.416 54.840 -0.015 0.000 0.783 19 L CB -0.370 41.724 42.059 0.058 0.000 0.919 19 L HN -0.048 nan 8.230 nan 0.000 0.442 20 K N 0.350 120.746 120.400 -0.006 0.000 2.440 20 K HA 0.065 4.385 4.320 -0.001 0.000 0.270 20 K C 0.078 176.677 176.600 -0.001 0.000 0.980 20 K CA 0.463 56.750 56.287 -0.001 0.000 0.953 20 K CB 0.668 33.163 32.500 -0.009 0.000 0.925 20 K HN -0.098 nan 8.250 nan 0.000 0.497 21 T N -0.064 114.506 114.554 0.026 0.000 2.896 21 T HA 0.440 4.790 4.350 -0.001 0.000 0.297 21 T C -1.463 173.288 174.700 0.085 0.000 1.108 21 T CA -0.545 61.584 62.100 0.049 0.000 1.004 21 T CB 1.504 70.412 68.868 0.067 0.000 1.159 21 T HN 0.595 nan 8.240 nan 0.000 0.499 22 S N 1.888 117.661 115.700 0.121 0.000 2.596 22 S HA 0.727 5.197 4.470 -0.001 0.000 0.270 22 S C -0.612 174.151 174.600 0.272 0.000 1.155 22 S CA -0.881 57.430 58.200 0.184 0.000 0.827 22 S CB 0.678 63.950 63.200 0.120 0.000 1.130 22 S HN 0.771 nan 8.310 nan 0.000 0.467 26 W N 3.406 124.682 121.300 -0.039 0.000 3.316 26 W HA 0.305 4.965 4.660 -0.001 0.000 0.327 26 W C -0.452 176.058 176.519 -0.015 0.000 1.232 26 W CA -0.604 56.735 57.345 -0.010 0.000 1.805 26 W CB 0.033 29.501 29.460 0.014 0.000 1.090 26 W HN 0.380 nan 8.180 nan 0.000 0.654 27 K N 2.250 122.668 120.400 0.031 0.000 2.397 27 K HA 0.415 4.735 4.320 -0.001 0.000 0.253 27 K C -2.674 173.823 176.600 -0.172 0.000 0.932 27 K CA -1.791 54.489 56.287 -0.012 0.000 0.795 27 K CB 2.210 34.677 32.500 -0.056 0.000 1.159 27 K HN -0.369 nan 8.250 nan 0.000 0.424 28 P HA -0.014 nan 4.420 nan 0.000 0.270 28 P C -1.022 175.933 177.300 -0.575 0.000 1.223 28 P CA -0.175 62.632 63.100 -0.489 0.000 0.785 28 P CB 0.461 31.733 31.700 -0.714 0.000 0.923 29 D N 1.143 121.350 120.400 -0.321 0.000 2.558 29 D HA 0.037 4.676 4.640 -0.001 0.000 0.221 29 D C 0.372 176.554 176.300 -0.196 0.000 1.143 29 D CA -0.105 53.769 54.000 -0.210 0.000 1.010 29 D CB -0.470 40.280 40.800 -0.085 0.000 1.068 29 D HN 0.209 nan 8.370 nan 0.000 0.511 30 Y N 0.871 121.150 120.300 -0.036 0.000 2.224 30 Y HA -0.148 4.402 4.550 -0.001 0.000 0.289 30 Y C 2.101 177.939 175.900 -0.104 0.000 1.146 30 Y CA 1.113 59.190 58.100 -0.039 0.000 1.182 30 Y CB -0.355 38.100 38.460 -0.009 0.000 0.983 30 Y HN 0.328 nan 8.280 nan 0.000 0.524 31 D N -0.621 119.797 120.400 0.031 0.000 2.117 31 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 31 D C 2.063 178.248 176.300 -0.191 0.000 0.987 31 D CA 1.860 55.824 54.000 -0.060 0.000 0.829 31 D CB -0.080 40.684 40.800 -0.059 0.000 0.961 31 D HN 0.174 nan 8.370 nan 0.000 0.460 32 S N -0.392 115.108 115.700 -0.335 0.000 2.387 32 S HA 0.021 4.490 4.470 -0.001 0.000 0.226 32 S C 2.103 176.424 174.600 -0.464 0.000 1.026 32 S CA 0.757 58.596 58.200 -0.603 0.000 0.972 32 S CB -0.332 62.043 63.200 -1.375 0.000 0.814 32 S HN 0.449 nan 8.310 nan 0.000 0.477 33 A N 1.924 124.585 122.820 -0.265 0.000 1.917 33 A HA -0.030 4.289 4.320 -0.001 0.000 0.219 33 A C 2.353 179.861 177.584 -0.128 0.000 1.182 33 A CA 1.866 53.831 52.037 -0.120 0.000 0.633 33 A CB -1.130 17.895 19.000 0.041 0.000 0.819 33 A HN 0.524 nan 8.150 nan 0.000 0.448 34 A N -1.042 121.694 122.820 -0.140 0.000 1.902 34 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 34 A C 2.457 179.917 177.584 -0.206 0.000 1.181 34 A CA 2.023 53.903 52.037 -0.263 0.000 0.623 34 A CB -0.893 17.612 19.000 -0.824 0.000 0.818 34 A HN 0.443 nan 8.150 nan 0.000 0.443 35 S N -0.518 115.066 115.700 -0.195 0.000 2.368 35 S HA -0.137 4.333 4.470 -0.001 0.000 0.225 35 S C 2.003 176.507 174.600 -0.160 0.000 1.030 35 S CA 1.396 59.509 58.200 -0.145 0.000 0.999 35 S CB -0.266 62.842 63.200 -0.152 0.000 0.844 35 S HN 0.570 nan 8.310 nan 0.000 0.459 36 E N 0.200 120.295 120.200 -0.176 0.000 2.072 36 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 36 E C 1.825 178.291 176.600 -0.222 0.000 0.985 36 E CA 1.010 57.297 56.400 -0.190 0.000 0.801 36 E CB -0.394 29.236 29.700 -0.117 0.000 0.750 36 E HN 0.582 nan 8.360 nan 0.000 0.452 37 Y N 0.987 121.216 120.300 -0.118 0.000 2.181 37 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 37 Y C 2.409 178.188 175.900 -0.203 0.000 1.146 37 Y CA 0.850 58.871 58.100 -0.132 0.000 1.164 37 Y CB -0.896 37.493 38.460 -0.118 0.000 0.982 37 Y HN 0.024 nan 8.280 nan 0.000 0.515 38 A N -0.048 122.749 122.820 -0.038 0.000 1.940 38 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 38 A C 2.196 179.662 177.584 -0.198 0.000 1.176 38 A CA 2.085 54.068 52.037 -0.089 0.000 0.631 38 A CB -0.520 18.480 19.000 -0.001 0.000 0.814 38 A HN 0.424 nan 8.150 nan 0.000 0.446 39 K N -0.616 119.610 120.400 -0.290 0.000 2.167 39 K HA 0.148 4.467 4.320 -0.001 0.000 0.203 39 K C 2.283 178.632 176.600 -0.419 0.000 1.052 39 K CA 0.795 56.806 56.287 -0.461 0.000 0.956 39 K CB -0.245 31.714 32.500 -0.902 0.000 0.735 39 K HN 0.420 nan 8.250 nan 0.000 0.451 40 A N 1.567 124.198 122.820 -0.315 0.000 1.908 40 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 40 A C 2.357 179.817 177.584 -0.207 0.000 1.181 40 A CA 2.043 53.948 52.037 -0.220 0.000 0.627 40 A CB -0.807 18.157 19.000 -0.061 0.000 0.818 40 A HN 0.331 nan 8.150 nan 0.000 0.445 41 A N -0.648 122.034 122.820 -0.231 0.000 1.877 41 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 41 A C 2.218 179.664 177.584 -0.231 0.000 1.186 41 A CA 1.832 53.628 52.037 -0.401 0.000 0.620 41 A CB -1.041 17.138 19.000 -1.368 0.000 0.822 41 A HN 0.445 nan 8.150 nan 0.000 0.443 42 V N -0.146 119.652 119.914 -0.193 0.000 2.490 42 V HA -0.246 3.874 4.120 -0.001 0.000 0.250 42 V C 2.977 179.055 176.094 -0.027 0.000 1.061 42 V CA 1.910 64.183 62.300 -0.045 0.000 1.064 42 V CB -1.164 30.638 31.823 -0.035 0.000 0.670 42 V HN 0.633 nan 8.190 nan 0.000 0.461 43 A N -0.496 122.268 122.820 -0.093 0.000 1.872 43 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 43 A C 2.005 179.558 177.584 -0.052 0.000 1.187 43 A CA 1.438 53.415 52.037 -0.101 0.000 0.614 43 A CB -0.677 18.217 19.000 -0.177 0.000 0.826 43 A HN 0.413 nan 8.150 nan 0.000 0.442 44 F N 0.499 120.433 119.950 -0.028 0.000 2.126 44 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 44 F C 2.270 178.074 175.800 0.007 0.000 1.096 44 F CA 1.727 59.717 58.000 -0.018 0.000 1.255 44 F CB -0.394 38.574 39.000 -0.054 0.000 0.997 44 F HN 0.246 nan 8.300 nan 0.000 0.479 45 K N 0.092 120.615 120.400 0.206 0.000 2.057 45 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 45 K C 1.780 178.449 176.600 0.114 0.000 1.049 45 K CA 1.661 58.041 56.287 0.155 0.000 0.931 45 K CB -0.136 32.462 32.500 0.163 0.000 0.714 45 K HN 0.132 nan 8.250 nan 0.000 0.440 46 N N 0.433 119.187 118.700 0.090 0.000 2.331 46 N HA -0.066 4.674 4.740 -0.001 0.000 0.180 46 N C 1.169 176.720 175.510 0.069 0.000 1.019 46 N CA 1.086 54.175 53.050 0.066 0.000 0.881 46 N CB -0.053 38.460 38.487 0.044 0.000 0.972 46 N HN 0.266 nan 8.380 nan 0.000 0.435 47 A N 0.729 123.603 122.820 0.090 0.000 2.238 47 A HA 0.050 4.370 4.320 -0.001 0.000 0.208 47 A C 0.351 177.997 177.584 0.102 0.000 1.177 47 A CA 0.084 52.180 52.037 0.097 0.000 0.804 47 A CB -0.141 18.935 19.000 0.126 0.000 0.823 47 A HN 0.165 nan 8.150 nan 0.000 0.482 48 K N -0.565 119.895 120.400 0.099 0.000 3.129 48 K HA -0.146 4.174 4.320 -0.001 0.000 0.273 48 K C -0.764 175.885 176.600 0.082 0.000 1.123 48 K CA 0.760 57.096 56.287 0.082 0.000 0.800 48 K CB -1.843 30.693 32.500 0.060 0.000 1.238 48 K HN 0.595 nan 8.250 nan 0.000 0.492 49 Q N 0.921 120.789 119.800 0.113 0.000 3.008 49 Q HA 0.247 4.587 4.340 -0.001 0.000 0.307 49 Q C 1.604 177.607 176.000 0.005 0.000 1.273 49 Q CA -0.077 55.763 55.803 0.063 0.000 1.091 49 Q CB 0.218 29.027 28.738 0.117 0.000 1.393 49 Q HN 0.383 nan 8.270 nan 0.000 0.521 50 L N -0.342 120.895 121.223 0.023 0.000 2.043 50 L HA -0.282 4.058 4.340 -0.001 0.000 0.212 50 L C 2.241 179.101 176.870 -0.017 0.000 1.075 50 L CA 1.721 56.577 54.840 0.028 0.000 0.752 50 L CB -0.203 41.879 42.059 0.038 0.000 0.891 50 L HN 0.450 nan 8.230 nan 0.000 0.432 51 E N 0.176 120.341 120.200 -0.057 0.000 2.051 51 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 51 E C 2.237 178.731 176.600 -0.177 0.000 0.991 51 E CA 1.341 57.691 56.400 -0.083 0.000 0.799 51 E CB 0.001 29.659 29.700 -0.070 0.000 0.748 51 E HN 0.439 nan 8.360 nan 0.000 0.449 52 Q N -0.243 119.353 119.800 -0.341 0.000 2.084 52 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 52 Q C 2.217 177.880 176.000 -0.562 0.000 0.978 52 Q CA 1.355 56.729 55.803 -0.714 0.000 0.844 52 Q CB -0.193 27.654 28.738 -1.485 0.000 0.898 52 Q HN 0.415 nan 8.270 nan 0.000 0.426 53 A N 1.644 124.314 122.820 -0.249 0.000 1.908 53 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 53 A C 2.024 179.642 177.584 0.057 0.000 1.181 53 A CA 1.730 53.778 52.037 0.018 0.000 0.627 53 A CB -0.546 18.546 19.000 0.152 0.000 0.818 53 A HN 0.227 nan 8.150 nan 0.000 0.445 54 K N -0.524 119.918 120.400 0.069 0.000 2.057 54 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 54 K C 1.141 177.728 176.600 -0.021 0.000 1.049 54 K CA 1.828 58.165 56.287 0.083 0.000 0.931 54 K CB -0.351 32.153 32.500 0.007 0.000 0.714 54 K HN 0.374 nan 8.250 nan 0.000 0.440 55 D N 0.256 120.599 120.400 -0.095 0.000 2.219 55 D HA -0.089 4.551 4.640 -0.001 0.000 0.205 55 D C 1.636 177.856 176.300 -0.133 0.000 0.970 55 D CA 1.042 54.971 54.000 -0.119 0.000 0.851 55 D CB 0.105 40.829 40.800 -0.126 0.000 0.943 55 D HN 0.383 nan 8.370 nan 0.000 0.488 56 A N -0.189 122.570 122.820 -0.103 0.000 1.930 56 A HA -0.127 4.192 4.320 -0.001 0.000 0.215 56 A C 1.823 179.308 177.584 -0.164 0.000 1.176 56 A CA 0.625 52.606 52.037 -0.093 0.000 0.632 56 A CB -0.699 18.331 19.000 0.049 0.000 0.819 56 A HN 0.152 nan 8.150 nan 0.000 0.445 57 Y N 0.369 120.610 120.300 -0.099 0.000 2.293 57 Y HA -0.087 4.463 4.550 -0.001 0.000 0.291 57 Y C 2.129 177.872 175.900 -0.260 0.000 1.137 57 Y CA 1.104 59.121 58.100 -0.137 0.000 1.202 57 Y CB -0.358 38.036 38.460 -0.110 0.000 0.990 57 Y HN 0.186 nan 8.280 nan 0.000 0.537 58 L N -0.863 120.276 121.223 -0.140 0.000 2.044 58 L HA -0.224 4.116 4.340 -0.001 0.000 0.205 58 L C 2.401 179.086 176.870 -0.308 0.000 1.075 58 L CA 0.965 55.660 54.840 -0.241 0.000 0.747 58 L CB -0.594 41.348 42.059 -0.195 0.000 0.903 58 L HN 0.131 nan 8.230 nan 0.000 0.435 59 Q N 0.248 119.799 119.800 -0.414 0.000 2.152 59 Q HA -0.278 4.061 4.340 -0.001 0.000 0.206 59 Q C 1.933 177.596 176.000 -0.562 0.000 0.985 59 Q CA 2.099 57.463 55.803 -0.731 0.000 0.863 59 Q CB -0.435 27.332 28.738 -1.618 0.000 0.904 59 Q HN 0.669 nan 8.270 nan 0.000 0.422 60 E N 0.070 120.065 120.200 -0.341 0.000 2.072 60 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 60 E C 1.921 178.417 176.600 -0.174 0.000 0.985 60 E CA 1.033 57.350 56.400 -0.138 0.000 0.801 60 E CB -0.165 29.539 29.700 0.007 0.000 0.750 60 E HN 0.208 nan 8.360 nan 0.000 0.452 61 A N 1.735 124.389 122.820 -0.277 0.000 1.865 61 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 61 A C 2.209 179.596 177.584 -0.327 0.000 1.191 61 A CA 1.746 53.491 52.037 -0.486 0.000 0.623 61 A CB -0.723 17.472 19.000 -1.342 0.000 0.826 61 A HN 0.341 nan 8.150 nan 0.000 0.444 62 E N -0.353 119.685 120.200 -0.270 0.000 2.097 62 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 62 E C 2.349 178.884 176.600 -0.107 0.000 1.000 62 E CA 1.380 57.701 56.400 -0.133 0.000 0.804 62 E CB -0.362 29.276 29.700 -0.103 0.000 0.740 62 E HN 0.575 nan 8.360 nan 0.000 0.454 63 A N 0.964 123.730 122.820 -0.090 0.000 1.873 63 A HA -0.174 4.145 4.320 -0.001 0.000 0.215 63 A C 1.954 179.503 177.584 -0.059 0.000 1.186 63 A CA 1.300 53.327 52.037 -0.017 0.000 0.616 63 A CB -0.726 18.296 19.000 0.037 0.000 0.823 63 A HN 0.264 nan 8.150 nan 0.000 0.442 64 H N -0.185 118.861 119.070 -0.040 0.000 2.387 64 H HA -0.071 4.485 4.556 -0.001 0.000 0.299 64 H C 2.525 177.816 175.328 -0.063 0.000 1.099 64 H CA 1.487 57.515 56.048 -0.033 0.000 1.315 64 H CB -0.511 29.239 29.762 -0.021 0.000 1.380 64 H HN 0.520 nan 8.280 nan 0.000 0.513 65 A N 1.373 124.210 122.820 0.028 0.000 1.898 65 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 65 A C 2.226 179.747 177.584 -0.104 0.000 1.181 65 A CA 1.336 53.365 52.037 -0.014 0.000 0.620 65 A CB -0.257 18.743 19.000 -0.000 0.000 0.819 65 A HN 0.352 nan 8.150 nan 0.000 0.442 66 N N 0.153 118.700 118.700 -0.255 0.000 2.443 66 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 66 N C 0.932 176.161 175.510 -0.468 0.000 1.037 66 N CA 1.231 53.937 53.050 -0.574 0.000 0.896 66 N CB -0.430 37.308 38.487 -1.248 0.000 0.959 66 N HN 0.582 nan 8.380 nan 0.000 0.442 67 N N 0.792 119.393 118.700 -0.165 0.000 2.251 67 N HA 0.108 4.847 4.740 -0.001 0.000 0.217 67 N C -0.577 174.959 175.510 0.044 0.000 1.124 67 N CA -0.157 52.910 53.050 0.028 0.000 0.843 67 N CB 0.059 38.617 38.487 0.118 0.000 1.024 67 N HN -0.036 nan 8.380 nan 0.000 0.501 68 R N -0.982 119.524 120.500 0.009 0.000 3.641 68 R HA -0.159 4.181 4.340 -0.001 0.000 0.286 68 R C -0.579 175.758 176.300 0.062 0.000 1.153 68 R CA 0.807 56.925 56.100 0.031 0.000 0.775 68 R CB -2.812 27.509 30.300 0.034 0.000 1.215 68 R HN 0.174 nan 8.270 nan 0.000 0.474 69 S N 0.678 116.430 115.700 0.086 0.000 2.790 69 S HA 0.377 4.847 4.470 -0.001 0.000 0.202 69 S C 1.333 175.992 174.600 0.098 0.000 1.383 69 S CA -0.669 57.606 58.200 0.125 0.000 1.026 69 S CB 0.342 63.648 63.200 0.178 0.000 1.253 69 S HN 0.338 nan 8.310 nan 0.000 0.489 70 L N 2.257 123.529 121.223 0.081 0.000 2.046 70 L HA -0.012 4.328 4.340 -0.001 0.000 0.208 70 L C 2.106 178.970 176.870 -0.009 0.000 1.077 70 L CA 1.346 56.207 54.840 0.036 0.000 0.747 70 L CB -0.497 41.590 42.059 0.047 0.000 0.896 70 L HN 0.625 nan 8.230 nan 0.000 0.432 71 F N 0.393 120.278 119.950 -0.108 0.000 2.161 71 F HA -0.259 4.268 4.527 -0.001 0.000 0.300 71 F C 2.405 178.030 175.800 -0.291 0.000 1.089 71 F CA 1.886 59.792 58.000 -0.158 0.000 1.282 71 F CB -0.193 38.715 39.000 -0.153 0.000 1.010 71 F HN 0.102 nan 8.300 nan 0.000 0.485 72 H N -0.953 118.021 119.070 -0.160 0.000 2.403 72 H HA 0.142 4.698 4.556 -0.001 0.000 0.298 72 H C 2.329 177.366 175.328 -0.486 0.000 1.059 72 H CA 0.976 56.752 56.048 -0.454 0.000 1.363 72 H CB -0.401 28.857 29.762 -0.841 0.000 1.410 72 H HN 0.297 nan 8.280 nan 0.000 0.528 73 A N 1.162 123.849 122.820 -0.222 0.000 1.892 73 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 73 A C 2.514 179.951 177.584 -0.244 0.000 1.188 73 A CA 1.856 53.790 52.037 -0.171 0.000 0.631 73 A CB -1.227 17.733 19.000 -0.068 0.000 0.822 73 A HN 0.479 nan 8.150 nan 0.000 0.447 74 A N -0.510 122.112 122.820 -0.330 0.000 1.883 74 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 74 A C 2.092 179.473 177.584 -0.340 0.000 1.186 74 A CA 1.889 53.641 52.037 -0.474 0.000 0.624 74 A CB -0.447 17.686 19.000 -1.445 0.000 0.822 74 A HN 0.382 nan 8.150 nan 0.000 0.444 75 K N -0.246 119.911 120.400 -0.405 0.000 2.152 75 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 75 K C 2.143 178.649 176.600 -0.156 0.000 1.048 75 K CA 1.338 57.475 56.287 -0.250 0.000 0.933 75 K CB -0.526 31.789 32.500 -0.308 0.000 0.721 75 K HN 0.510 nan 8.250 nan 0.000 0.447 76 A N 0.272 123.000 122.820 -0.155 0.000 1.903 76 A HA -0.038 4.282 4.320 -0.001 0.000 0.213 76 A C 1.951 179.433 177.584 -0.170 0.000 1.185 76 A CA 0.544 52.510 52.037 -0.119 0.000 0.628 76 A CB -0.483 18.503 19.000 -0.024 0.000 0.830 76 A HN 0.103 nan 8.150 nan 0.000 0.446 77 F N 0.942 120.823 119.950 -0.114 0.000 2.091 77 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 77 F C 2.407 178.139 175.800 -0.114 0.000 1.103 77 F CA 1.734 59.669 58.000 -0.109 0.000 1.228 77 F CB -0.694 38.267 39.000 -0.065 0.000 0.984 77 F HN 0.346 nan 8.300 nan 0.000 0.477 78 E N -0.668 119.580 120.200 0.081 0.000 2.160 78 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 78 E C 2.201 178.731 176.600 -0.117 0.000 0.991 78 E CA 0.988 57.391 56.400 0.005 0.000 0.810 78 E CB -0.151 29.554 29.700 0.008 0.000 0.742 78 E HN 0.390 nan 8.360 nan 0.000 0.466 79 Q N -0.023 119.609 119.800 -0.279 0.000 2.083 79 Q HA -0.028 4.312 4.340 -0.001 0.000 0.198 79 Q C 2.182 177.872 176.000 -0.517 0.000 0.969 79 Q CA 1.188 56.647 55.803 -0.575 0.000 0.838 79 Q CB -0.378 27.627 28.738 -1.223 0.000 0.900 79 Q HN 0.246 nan 8.270 nan 0.000 0.436 80 A N 0.915 123.523 122.820 -0.352 0.000 1.917 80 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 80 A C 1.475 179.018 177.584 -0.069 0.000 1.182 80 A CA 1.443 53.385 52.037 -0.158 0.000 0.633 80 A CB -1.173 17.700 19.000 -0.212 0.000 0.819 80 A HN 0.370 nan 8.150 nan 0.000 0.448 85 K N 1.121 121.536 120.400 0.025 0.000 2.032 85 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 85 K C 1.118 177.727 176.600 0.015 0.000 1.048 85 K CA 2.325 58.621 56.287 0.016 0.000 0.927 85 K CB 0.025 32.531 32.500 0.010 0.000 0.712 85 K HN 0.218 nan 8.250 nan 0.000 0.441 86 D N 0.458 120.869 120.400 0.018 0.000 2.312 86 D HA -0.086 4.554 4.640 -0.001 0.000 0.211 86 D C 1.271 177.583 176.300 0.021 0.000 0.964 86 D CA 0.505 54.517 54.000 0.020 0.000 0.877 86 D CB 0.180 40.995 40.800 0.025 0.000 0.924 86 D HN 0.159 nan 8.370 nan 0.000 0.515 87 L N 0.784 122.020 121.223 0.021 0.000 2.611 87 L HA 0.058 4.398 4.340 -0.001 0.000 0.229 87 L C 0.221 177.100 176.870 0.015 0.000 1.137 87 L CA 0.540 55.392 54.840 0.019 0.000 0.901 87 L CB -0.521 41.550 42.059 0.020 0.000 1.098 87 L HN -0.046 nan 8.230 nan 0.000 0.456 88 Q N -0.688 119.120 119.800 0.013 0.000 2.487 88 Q HA -0.243 4.096 4.340 -0.001 0.000 0.279 88 Q C -0.005 176.000 176.000 0.009 0.000 1.228 88 Q CA 0.822 56.631 55.803 0.009 0.000 0.873 88 Q CB -1.930 26.813 28.738 0.008 0.000 1.260 88 Q HN 0.485 nan 8.270 nan 0.000 0.471 92 E N 0.566 120.756 120.200 -0.018 0.000 2.418 92 E HA 0.098 4.447 4.350 -0.001 0.000 0.197 92 E C 1.600 178.202 176.600 0.002 0.000 1.026 92 E CA 0.960 57.350 56.400 -0.016 0.000 0.862 92 E CB -0.068 29.654 29.700 0.037 0.000 0.799 92 E HN 0.405 nan 8.360 nan 0.000 0.518 93 A N 0.508 123.347 122.820 0.032 0.000 1.975 93 A HA -0.045 4.275 4.320 -0.001 0.000 0.215 93 A C 2.354 179.933 177.584 -0.009 0.000 1.170 93 A CA 0.323 52.419 52.037 0.099 0.000 0.656 93 A CB -0.280 18.766 19.000 0.075 0.000 0.821 93 A HN 0.099 nan 8.150 nan 0.000 0.449 94 V N 1.673 121.543 119.914 -0.073 0.000 2.250 94 V HA -0.466 3.654 4.120 -0.001 0.000 0.253 94 V C 2.903 178.889 176.094 -0.180 0.000 1.065 94 V CA 2.703 64.939 62.300 -0.106 0.000 1.039 94 V CB -1.249 30.516 31.823 -0.096 0.000 0.647 94 V HN 0.919 nan 8.190 nan 0.000 0.446 95 Q N -0.777 118.837 119.800 -0.309 0.000 2.112 95 Q HA -0.281 4.058 4.340 -0.001 0.000 0.206 95 Q C 2.061 177.783 176.000 -0.463 0.000 0.987 95 Q CA 2.601 58.147 55.803 -0.428 0.000 0.858 95 Q CB -0.678 27.704 28.738 -0.594 0.000 0.905 95 Q HN 0.675 nan 8.270 nan 0.000 0.420 96 Y N 0.814 121.009 120.300 -0.175 0.000 2.286 96 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 96 Y C 2.241 177.996 175.900 -0.241 0.000 1.124 96 Y CA 0.195 58.136 58.100 -0.266 0.000 1.178 96 Y CB -0.105 38.322 38.460 -0.054 0.000 1.010 96 Y HN 0.118 nan 8.280 nan 0.000 0.536 97 I N 0.290 120.853 120.570 -0.012 0.000 2.493 97 I HA -0.181 3.988 4.170 -0.001 0.000 0.254 97 I C 1.875 177.947 176.117 -0.074 0.000 1.160 97 I CA 1.222 62.511 61.300 -0.018 0.000 1.445 97 I CB -1.092 36.900 38.000 -0.013 0.000 1.086 97 I HN 0.359 nan 8.210 nan 0.000 0.433 98 E N 0.882 121.005 120.200 -0.130 0.000 2.072 98 E HA -0.151 4.198 4.350 -0.001 0.000 0.190 98 E C 2.130 178.624 176.600 -0.177 0.000 0.982 98 E CA 0.740 57.058 56.400 -0.137 0.000 0.803 98 E CB 0.055 29.671 29.700 -0.140 0.000 0.755 98 E HN 0.420 nan 8.360 nan 0.000 0.453 99 K N 0.633 120.857 120.400 -0.293 0.000 2.063 99 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 99 K C 2.208 178.618 176.600 -0.317 0.000 1.048 99 K CA 1.107 57.148 56.287 -0.411 0.000 0.928 99 K CB -0.151 31.858 32.500 -0.820 0.000 0.713 99 K HN 0.037 nan 8.250 nan 0.000 0.442 100 A N 1.577 124.241 122.820 -0.259 0.000 1.883 100 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 100 A C 2.242 179.737 177.584 -0.149 0.000 1.186 100 A CA 2.340 54.281 52.037 -0.160 0.000 0.624 100 A CB -0.792 18.179 19.000 -0.048 0.000 0.822 100 A HN 0.432 nan 8.150 nan 0.000 0.444 101 S N -0.613 115.082 115.700 -0.009 0.000 2.382 101 S HA -0.021 4.449 4.470 -0.001 0.000 0.228 101 S C 1.090 175.706 174.600 0.027 0.000 1.027 101 S CA 0.838 59.089 58.200 0.085 0.000 0.991 101 S CB -1.141 62.069 63.200 0.016 0.000 0.823 101 S HN 0.229 nan 8.310 nan 0.000 0.469 105 V N -0.476 119.524 119.914 0.143 0.000 2.358 105 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 105 V C 1.639 177.769 176.094 0.059 0.000 1.047 105 V CA 2.491 64.833 62.300 0.070 0.000 1.035 105 V CB -0.606 31.230 31.823 0.023 0.000 0.658 105 V HN 0.420 nan 8.190 nan 0.000 0.452 106 E N 1.011 121.241 120.200 0.050 0.000 2.396 106 E HA -0.260 4.090 4.350 -0.001 0.000 0.200 106 E C 1.805 178.436 176.600 0.052 0.000 1.023 106 E CA 1.335 57.758 56.400 0.038 0.000 0.857 106 E CB -0.173 29.542 29.700 0.025 0.000 0.775 106 E HN 0.796 nan 8.360 nan 0.000 0.525 107 N N -1.250 117.499 118.700 0.081 0.000 2.220 107 N HA 0.056 4.796 4.740 -0.001 0.000 0.195 107 N C 0.525 176.082 175.510 0.078 0.000 1.123 107 N CA 0.827 53.933 53.050 0.093 0.000 0.874 107 N CB 1.054 39.637 38.487 0.160 0.000 0.995 107 N HN 0.135 nan 8.380 nan 0.000 0.498 108 G N -0.116 108.725 108.800 0.069 0.000 2.132 108 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.228 108 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.228 108 G C 0.019 174.948 174.900 0.049 0.000 1.000 108 G CA 0.496 45.624 45.100 0.046 0.000 0.693 108 G HN 0.583 nan 8.290 nan 0.000 0.515 109 T N -1.959 112.645 114.554 0.084 0.000 3.466 109 T HA 0.643 4.993 4.350 -0.001 0.000 0.297 109 T C -1.121 173.593 174.700 0.024 0.000 1.640 109 T CA -0.701 61.435 62.100 0.060 0.000 1.631 109 T CB 2.259 71.192 68.868 0.109 0.000 0.928 109 T HN 0.079 nan 8.240 nan 0.000 0.688 110 P HA 0.025 nan 4.420 nan 0.000 0.222 110 P C 0.994 178.221 177.300 -0.121 0.000 1.153 110 P CA 0.639 63.717 63.100 -0.037 0.000 0.798 110 P CB 0.336 32.021 31.700 -0.024 0.000 0.796 111 D N 0.085 120.441 120.400 -0.072 0.000 2.133 111 D HA -0.136 4.504 4.640 -0.001 0.000 0.192 111 D C 1.823 178.023 176.300 -0.167 0.000 1.001 111 D CA 1.767 55.730 54.000 -0.061 0.000 0.844 111 D CB -0.859 39.958 40.800 0.028 0.000 0.944 111 D HN 0.142 nan 8.370 nan 0.000 0.447 112 T N 0.276 114.697 114.554 -0.223 0.000 2.867 112 T HA -0.066 4.284 4.350 -0.001 0.000 0.268 112 T C 1.952 176.406 174.700 -0.409 0.000 1.057 112 T CA 1.315 63.164 62.100 -0.418 0.000 1.136 112 T CB -0.234 68.165 68.868 -0.782 0.000 0.874 112 T HN 0.207 nan 8.240 nan 0.000 0.466 113 A N 1.843 124.519 122.820 -0.240 0.000 1.877 113 A HA 0.373 4.693 4.320 -0.001 0.000 0.216 113 A C 1.744 179.218 177.584 -0.182 0.000 1.186 113 A CA 1.175 53.173 52.037 -0.064 0.000 0.620 113 A CB -1.069 17.927 19.000 -0.007 0.000 0.822 113 A HN 0.582 nan 8.150 nan 0.000 0.443 117 L N 0.134 121.337 121.223 -0.034 0.000 2.068 117 L HA -0.033 4.306 4.340 -0.001 0.000 0.204 117 L C 2.267 179.147 176.870 0.017 0.000 1.076 117 L CA 1.789 56.606 54.840 -0.038 0.000 0.753 117 L CB -0.334 41.680 42.059 -0.074 0.000 0.910 117 L HN 0.518 nan 8.230 nan 0.000 0.439 118 D N 0.406 120.860 120.400 0.091 0.000 2.126 118 D HA -0.288 4.352 4.640 -0.001 0.000 0.190 118 D C 2.273 178.681 176.300 0.181 0.000 1.001 118 D CA 1.645 55.786 54.000 0.235 0.000 0.841 118 D CB -0.016 40.903 40.800 0.198 0.000 0.949 118 D HN 0.076 nan 8.370 nan 0.000 0.446 119 R N 0.027 120.579 120.500 0.087 0.000 2.083 119 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 119 R C 2.168 178.481 176.300 0.023 0.000 1.137 119 R CA 1.770 57.905 56.100 0.057 0.000 0.951 119 R CB -0.496 29.822 30.300 0.030 0.000 0.851 119 R HN 0.201 nan 8.270 nan 0.000 0.434 120 A N 0.469 123.282 122.820 -0.012 0.000 1.933 120 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 120 A C 2.403 179.917 177.584 -0.118 0.000 1.175 120 A CA 1.648 53.655 52.037 -0.051 0.000 0.628 120 A CB -1.251 17.714 19.000 -0.058 0.000 0.814 120 A HN 0.628 nan 8.150 nan 0.000 0.444 121 G N -0.276 108.405 108.800 -0.198 0.000 2.514 121 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.217 121 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.217 121 G C 1.663 176.350 174.900 -0.355 0.000 1.198 121 G CA 1.281 46.050 45.100 -0.552 0.000 0.780 121 G HN 0.550 nan 8.290 nan 0.000 0.565 122 K N -0.403 119.962 120.400 -0.057 0.000 2.113 122 K HA -0.018 4.302 4.320 -0.001 0.000 0.208 122 K C 1.279 177.881 176.600 0.002 0.000 1.047 122 K CA 0.395 56.724 56.287 0.071 0.000 0.928 122 K CB -0.271 32.308 32.500 0.132 0.000 0.716 122 K HN 0.274 nan 8.250 nan 0.000 0.446 126 P HA 0.032 nan 4.420 nan 0.000 0.239 126 P C 0.713 178.002 177.300 -0.018 0.000 1.184 126 P CA 1.013 64.105 63.100 -0.014 0.000 0.760 126 P CB 0.179 31.874 31.700 -0.008 0.000 0.884 127 L N -2.244 118.963 121.223 -0.026 0.000 2.694 127 L HA 0.330 4.669 4.340 -0.001 0.000 0.228 127 L C 0.139 176.990 176.870 -0.032 0.000 1.048 127 L CA 0.313 55.136 54.840 -0.027 0.000 0.887 127 L CB 0.673 42.715 42.059 -0.028 0.000 1.265 127 L HN -0.193 nan 8.230 nan 0.000 0.492 128 D N -0.520 119.856 120.400 -0.040 0.000 2.296 128 D HA 0.148 4.788 4.640 -0.001 0.000 0.224 128 D C 0.508 176.779 176.300 -0.049 0.000 1.324 128 D CA -0.117 53.857 54.000 -0.042 0.000 0.940 128 D CB 0.710 41.483 40.800 -0.045 0.000 1.492 128 D HN -0.042 nan 8.370 nan 0.000 0.531 129 L N 1.338 122.536 121.223 -0.042 0.000 2.127 129 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 129 L C 2.241 179.089 176.870 -0.037 0.000 1.089 129 L CA 1.154 55.971 54.840 -0.039 0.000 0.757 129 L CB -0.282 41.758 42.059 -0.031 0.000 0.899 129 L HN 0.258 nan 8.230 nan 0.000 0.434 130 S N -0.169 115.508 115.700 -0.038 0.000 2.356 130 S HA -0.159 4.311 4.470 -0.001 0.000 0.223 130 S C 1.882 176.471 174.600 -0.019 0.000 1.032 130 S CA 1.129 59.310 58.200 -0.031 0.000 1.005 130 S CB -0.169 63.004 63.200 -0.046 0.000 0.867 130 S HN 0.402 nan 8.310 nan 0.000 0.449 131 K N 1.741 122.119 120.400 -0.036 0.000 2.097 131 K HA 0.002 4.322 4.320 -0.001 0.000 0.206 131 K C 2.448 179.012 176.600 -0.061 0.000 1.049 131 K CA 1.157 57.431 56.287 -0.021 0.000 0.933 131 K CB -0.412 32.062 32.500 -0.043 0.000 0.717 131 K HN 0.358 nan 8.250 nan 0.000 0.442 132 A N 1.426 124.170 122.820 -0.126 0.000 1.902 132 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 132 A C 2.461 179.857 177.584 -0.313 0.000 1.181 132 A CA 1.457 53.319 52.037 -0.292 0.000 0.623 132 A CB -0.728 18.122 19.000 -0.249 0.000 0.818 132 A HN 0.071 nan 8.150 nan 0.000 0.443 133 V N -0.328 119.548 119.914 -0.064 0.000 2.343 133 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 133 V C 2.476 178.623 176.094 0.088 0.000 1.051 133 V CA 2.226 64.572 62.300 0.077 0.000 1.036 133 V CB -0.974 30.896 31.823 0.079 0.000 0.654 133 V HN 0.793 nan 8.190 nan 0.000 0.451 134 H N -0.389 118.653 119.070 -0.048 0.000 2.353 134 H HA -0.135 4.420 4.556 -0.001 0.000 0.300 134 H C 2.302 177.604 175.328 -0.043 0.000 1.090 134 H CA 1.907 57.932 56.048 -0.039 0.000 1.327 134 H CB 0.094 29.822 29.762 -0.055 0.000 1.383 134 H HN 0.337 nan 8.280 nan 0.000 0.508 135 L N -0.095 121.020 121.223 -0.179 0.000 2.083 135 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 135 L C 2.463 179.280 176.870 -0.089 0.000 1.083 135 L CA 0.938 55.646 54.840 -0.220 0.000 0.752 135 L CB -0.530 41.383 42.059 -0.243 0.000 0.899 135 L HN 0.284 nan 8.230 nan 0.000 0.433 136 Y N 0.304 120.569 120.300 -0.058 0.000 2.293 136 Y HA -0.206 4.344 4.550 -0.001 0.000 0.291 136 Y C 2.677 178.557 175.900 -0.034 0.000 1.137 136 Y CA 0.767 58.851 58.100 -0.026 0.000 1.202 136 Y CB -0.620 37.842 38.460 0.002 0.000 0.990 136 Y HN 0.282 nan 8.280 nan 0.000 0.537 137 Q N -0.510 119.349 119.800 0.098 0.000 2.083 137 Q HA -0.182 4.158 4.340 -0.001 0.000 0.198 137 Q C 2.190 178.164 176.000 -0.042 0.000 0.969 137 Q CA 1.197 57.018 55.803 0.030 0.000 0.838 137 Q CB -0.188 28.567 28.738 0.029 0.000 0.900 137 Q HN 0.541 nan 8.270 nan 0.000 0.436 138 Q N 0.253 119.961 119.800 -0.152 0.000 2.061 138 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 138 Q C 2.162 178.102 176.000 -0.101 0.000 0.984 138 Q CA 1.442 57.143 55.803 -0.169 0.000 0.846 138 Q CB -0.259 28.320 28.738 -0.265 0.000 0.902 138 Q HN 0.386 nan 8.270 nan 0.000 0.421 139 A N 1.048 123.833 122.820 -0.058 0.000 1.908 139 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 139 A C 2.298 179.862 177.584 -0.032 0.000 1.181 139 A CA 1.715 53.705 52.037 -0.078 0.000 0.627 139 A CB -0.817 18.203 19.000 0.033 0.000 0.818 139 A HN 0.425 nan 8.150 nan 0.000 0.445 140 A N -0.242 122.626 122.820 0.079 0.000 1.933 140 A HA 0.171 4.491 4.320 -0.001 0.000 0.218 140 A C 2.500 180.132 177.584 0.081 0.000 1.175 140 A CA 2.069 54.187 52.037 0.136 0.000 0.628 140 A CB -0.979 18.074 19.000 0.088 0.000 0.814 140 A HN 1.043 nan 8.150 nan 0.000 0.444 141 A N -0.460 122.368 122.820 0.014 0.000 1.877 141 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 141 A C 2.231 179.808 177.584 -0.012 0.000 1.186 141 A CA 1.799 53.834 52.037 -0.002 0.000 0.620 141 A CB -1.057 17.929 19.000 -0.023 0.000 0.822 141 A HN 0.398 nan 8.150 nan 0.000 0.443 142 V N -1.084 118.791 119.914 -0.067 0.000 2.282 142 V HA -0.281 3.838 4.120 -0.001 0.000 0.249 142 V C 2.347 178.405 176.094 -0.060 0.000 1.057 142 V CA 2.289 64.521 62.300 -0.112 0.000 1.032 142 V CB -1.017 30.668 31.823 -0.229 0.000 0.645 142 V HN 0.535 nan 8.190 nan 0.000 0.447 143 F N 0.424 120.360 119.950 -0.023 0.000 2.171 143 F HA -0.138 4.388 4.527 -0.001 0.000 0.300 143 F C 2.470 178.250 175.800 -0.033 0.000 1.090 143 F CA 1.778 59.760 58.000 -0.029 0.000 1.293 143 F CB -0.551 38.428 39.000 -0.035 0.000 1.013 143 F HN 0.250 nan 8.300 nan 0.000 0.486 144 E N 0.054 120.348 120.200 0.157 0.000 2.072 144 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 144 E C 2.035 178.663 176.600 0.047 0.000 0.985 144 E CA 1.369 57.810 56.400 0.069 0.000 0.801 144 E CB -0.043 29.678 29.700 0.035 0.000 0.750 144 E HN 0.221 nan 8.360 nan 0.000 0.452 145 N N 1.196 119.918 118.700 0.037 0.000 2.120 145 N HA -0.196 4.544 4.740 -0.001 0.000 0.188 145 N C 1.230 176.757 175.510 0.027 0.000 1.024 145 N CA 1.611 54.673 53.050 0.021 0.000 0.852 145 N CB -0.297 38.193 38.487 0.006 0.000 1.003 145 N HN 0.498 nan 8.380 nan 0.000 0.424 146 E N 1.146 121.373 120.200 0.045 0.000 2.416 146 E HA 0.057 4.406 4.350 -0.001 0.000 0.189 146 E C -0.617 176.014 176.600 0.053 0.000 1.091 146 E CA -0.045 56.384 56.400 0.049 0.000 0.889 146 E CB -0.414 29.322 29.700 0.061 0.000 1.015 146 E HN 0.171 nan 8.360 nan 0.000 0.479 147 E N 0.746 120.972 120.200 0.044 0.000 2.389 147 E HA -0.215 4.134 4.350 -0.001 0.000 0.243 147 E C -0.843 175.766 176.600 0.014 0.000 1.154 147 E CA 0.230 56.643 56.400 0.021 0.000 0.723 147 E CB -0.865 28.839 29.700 0.007 0.000 1.261 147 E HN 0.397 nan 8.360 nan 0.000 0.390 148 R N 0.662 121.186 120.500 0.039 0.000 2.346 148 R HA 0.238 4.578 4.340 -0.001 0.000 0.309 148 R C 1.100 177.342 176.300 -0.096 0.000 1.119 148 R CA -0.301 55.782 56.100 -0.028 0.000 1.112 148 R CB 0.510 30.809 30.300 -0.003 0.000 1.132 148 R HN 0.169 nan 8.270 nan 0.000 0.538 149 L N 1.452 122.612 121.223 -0.104 0.000 2.131 149 L HA -0.032 4.307 4.340 -0.001 0.000 0.206 149 L C 2.369 179.121 176.870 -0.196 0.000 1.087 149 L CA 1.113 55.874 54.840 -0.132 0.000 0.767 149 L CB -0.113 41.876 42.059 -0.117 0.000 0.917 149 L HN 0.463 nan 8.230 nan 0.000 0.441 150 R N -0.367 120.023 120.500 -0.183 0.000 2.096 150 R HA -0.224 4.116 4.340 -0.001 0.000 0.240 150 R C 2.309 178.469 176.300 -0.235 0.000 1.139 150 R CA 1.397 57.394 56.100 -0.173 0.000 0.952 150 R CB -0.406 29.823 30.300 -0.119 0.000 0.854 150 R HN 0.285 nan 8.270 nan 0.000 0.436 151 Q N 0.134 119.708 119.800 -0.377 0.000 2.084 151 Q HA -0.058 4.282 4.340 -0.001 0.000 0.202 151 Q C 2.062 177.813 176.000 -0.414 0.000 0.978 151 Q CA 1.980 57.389 55.803 -0.656 0.000 0.844 151 Q CB -0.479 27.316 28.738 -1.572 0.000 0.898 151 Q HN 0.387 nan 8.270 nan 0.000 0.426 152 A N 0.346 123.035 122.820 -0.219 0.000 1.873 152 A HA -0.023 4.297 4.320 -0.001 0.000 0.215 152 A C 2.263 179.805 177.584 -0.070 0.000 1.186 152 A CA 1.821 53.853 52.037 -0.009 0.000 0.616 152 A CB -0.948 18.071 19.000 0.031 0.000 0.823 152 A HN 0.353 nan 8.150 nan 0.000 0.442 153 A N -0.304 122.410 122.820 -0.176 0.000 1.917 153 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 153 A C 1.966 179.509 177.584 -0.069 0.000 1.182 153 A CA 2.090 53.987 52.037 -0.233 0.000 0.633 153 A CB -0.642 17.970 19.000 -0.645 0.000 0.819 153 A HN 0.640 nan 8.150 nan 0.000 0.448 154 E N -0.706 119.462 120.200 -0.054 0.000 2.085 154 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 154 E C 1.911 178.479 176.600 -0.054 0.000 0.994 154 E CA 1.065 57.458 56.400 -0.013 0.000 0.801 154 E CB -0.111 29.549 29.700 -0.066 0.000 0.743 154 E HN 0.447 nan 8.360 nan 0.000 0.453 155 L N 0.710 121.899 121.223 -0.057 0.000 2.093 155 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 155 L C 2.257 179.091 176.870 -0.060 0.000 1.085 155 L CA 1.060 55.853 54.840 -0.079 0.000 0.755 155 L CB -0.769 41.325 42.059 0.059 0.000 0.904 155 L HN 0.316 nan 8.230 nan 0.000 0.435 156 I N -0.010 120.556 120.570 -0.006 0.000 2.179 156 I HA -0.164 4.006 4.170 -0.001 0.000 0.242 156 I C 2.710 178.851 176.117 0.040 0.000 1.088 156 I CA 1.349 62.663 61.300 0.024 0.000 1.357 156 I CB -1.919 36.093 38.000 0.019 0.000 1.051 156 I HN 0.194 nan 8.210 nan 0.000 0.409 157 G N 1.508 110.340 108.800 0.055 0.000 2.606 157 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.221 157 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.221 157 G C 1.806 176.709 174.900 0.005 0.000 1.152 157 G CA 1.093 46.239 45.100 0.077 0.000 0.765 157 G HN 0.390 nan 8.290 nan 0.000 0.595 158 K N 0.461 120.793 120.400 -0.114 0.000 2.097 158 K HA 0.146 4.466 4.320 -0.001 0.000 0.205 158 K C 2.980 179.554 176.600 -0.042 0.000 1.050 158 K CA 0.865 57.027 56.287 -0.208 0.000 0.938 158 K CB -0.174 31.928 32.500 -0.663 0.000 0.718 158 K HN 0.308 nan 8.250 nan 0.000 0.442 159 A N 1.189 124.024 122.820 0.025 0.000 1.897 159 A HA -0.113 4.207 4.320 -0.001 0.000 0.215 159 A C 2.222 179.860 177.584 0.089 0.000 1.181 159 A CA 1.507 53.620 52.037 0.127 0.000 0.620 159 A CB -0.476 18.607 19.000 0.139 0.000 0.821 159 A HN 0.137 nan 8.150 nan 0.000 0.443 160 S N -0.053 115.704 115.700 0.094 0.000 2.369 160 S HA -0.255 4.215 4.470 -0.001 0.000 0.225 160 S C 2.067 176.737 174.600 0.118 0.000 1.043 160 S CA 1.914 60.198 58.200 0.140 0.000 1.074 160 S CB -0.380 62.949 63.200 0.215 0.000 0.962 160 S HN 0.633 nan 8.310 nan 0.000 0.433 161 R N 0.602 121.119 120.500 0.028 0.000 2.105 161 R HA -0.011 4.329 4.340 -0.001 0.000 0.239 161 R C 2.177 178.423 176.300 -0.090 0.000 1.135 161 R CA 1.186 57.188 56.100 -0.162 0.000 0.967 161 R CB -0.390 29.758 30.300 -0.253 0.000 0.861 161 R HN 0.378 nan 8.270 nan 0.000 0.442 162 L N -0.066 121.149 121.223 -0.013 0.000 2.270 162 L HA -0.033 4.307 4.340 -0.001 0.000 0.210 162 L C 2.070 178.923 176.870 -0.027 0.000 1.104 162 L CA 0.507 55.346 54.840 -0.003 0.000 0.804 162 L CB -0.191 41.907 42.059 0.066 0.000 0.937 162 L HN 0.189 nan 8.230 nan 0.000 0.450 163 L N -0.919 120.296 121.223 -0.013 0.000 2.093 163 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 163 L C 2.523 179.307 176.870 -0.143 0.000 1.085 163 L CA 0.759 55.565 54.840 -0.056 0.000 0.755 163 L CB -0.445 41.607 42.059 -0.011 0.000 0.904 163 L HN 0.030 nan 8.230 nan 0.000 0.435 164 V N -0.059 119.815 119.914 -0.066 0.000 2.255 164 V HA -0.332 3.788 4.120 -0.001 0.000 0.247 164 V C 2.675 178.680 176.094 -0.148 0.000 1.051 164 V CA 2.047 64.307 62.300 -0.068 0.000 1.018 164 V CB -0.601 31.294 31.823 0.119 0.000 0.641 164 V HN 0.455 nan 8.190 nan 0.000 0.445 165 R N -0.401 120.037 120.500 -0.103 0.000 2.127 165 R HA -0.199 4.141 4.340 -0.001 0.000 0.238 165 R C 2.231 178.461 176.300 -0.115 0.000 1.134 165 R CA 1.674 57.721 56.100 -0.088 0.000 0.975 165 R CB -0.155 30.105 30.300 -0.066 0.000 0.865 165 R HN 0.584 nan 8.270 nan 0.000 0.447 166 Q N -0.089 119.621 119.800 -0.149 0.000 2.435 166 Q HA -0.048 4.291 4.340 -0.001 0.000 0.207 166 Q C -0.165 175.685 176.000 -0.250 0.000 0.956 166 Q CA 0.439 56.150 55.803 -0.153 0.000 0.917 166 Q CB 0.501 29.163 28.738 -0.127 0.000 0.997 166 Q HN 0.352 nan 8.270 nan 0.000 0.497 167 Q N -0.081 119.440 119.800 -0.465 0.000 2.487 167 Q HA -0.188 4.151 4.340 -0.001 0.000 0.279 167 Q C -0.907 174.581 176.000 -0.853 0.000 1.228 167 Q CA 0.603 55.850 55.803 -0.927 0.000 0.873 167 Q CB -1.322 27.215 28.738 -0.334 0.000 1.260 167 Q HN 0.232 nan 8.270 nan 0.000 0.471 168 K N 0.325 120.358 120.400 -0.611 0.000 2.265 168 K HA 0.186 4.505 4.320 -0.001 0.000 0.242 168 K C 0.197 176.634 176.600 -0.271 0.000 1.137 168 K CA -0.327 55.765 56.287 -0.325 0.000 1.082 168 K CB 0.157 32.562 32.500 -0.159 0.000 1.731 168 K HN 0.094 nan 8.250 nan 0.000 0.392 169 F N 0.835 120.807 119.950 0.037 0.000 2.259 169 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 169 F C 1.730 177.553 175.800 0.038 0.000 1.088 169 F CA 0.907 58.932 58.000 0.042 0.000 1.358 169 F CB -0.055 38.979 39.000 0.057 0.000 1.040 169 F HN 0.385 nan 8.300 nan 0.000 0.505 170 D N 0.577 121.089 120.400 0.186 0.000 2.092 170 D HA -0.180 4.459 4.640 -0.001 0.000 0.193 170 D C 2.092 178.439 176.300 0.078 0.000 0.994 170 D CA 1.524 55.592 54.000 0.113 0.000 0.828 170 D CB -0.489 40.359 40.800 0.080 0.000 0.963 170 D HN 0.374 nan 8.370 nan 0.000 0.450 171 E N 0.693 120.923 120.200 0.050 0.000 2.058 171 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 171 E C 2.158 178.790 176.600 0.054 0.000 0.997 171 E CA 0.997 57.419 56.400 0.037 0.000 0.801 171 E CB -0.107 29.602 29.700 0.014 0.000 0.746 171 E HN 0.194 nan 8.360 nan 0.000 0.450 172 A N 1.607 124.466 122.820 0.064 0.000 1.917 172 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 172 A C 2.408 180.057 177.584 0.108 0.000 1.182 172 A CA 1.933 54.031 52.037 0.102 0.000 0.633 172 A CB -0.704 18.384 19.000 0.147 0.000 0.819 172 A HN 0.312 nan 8.150 nan 0.000 0.448 173 A N -0.283 122.601 122.820 0.106 0.000 1.902 173 A HA 0.162 4.481 4.320 -0.001 0.000 0.217 173 A C 2.525 180.137 177.584 0.046 0.000 1.181 173 A CA 2.155 54.235 52.037 0.070 0.000 0.623 173 A CB -1.040 18.000 19.000 0.066 0.000 0.818 173 A HN 1.092 nan 8.150 nan 0.000 0.443 174 A N -0.873 121.975 122.820 0.047 0.000 1.902 174 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 174 A C 2.489 180.096 177.584 0.037 0.000 1.181 174 A CA 2.176 54.234 52.037 0.034 0.000 0.623 174 A CB -1.031 17.989 19.000 0.033 0.000 0.818 174 A HN 0.564 nan 8.150 nan 0.000 0.443 175 S N -0.560 115.170 115.700 0.050 0.000 2.370 175 S HA -0.111 4.358 4.470 -0.001 0.000 0.226 175 S C 1.866 176.502 174.600 0.060 0.000 1.033 175 S CA 1.559 59.793 58.200 0.057 0.000 1.011 175 S CB -0.454 62.790 63.200 0.073 0.000 0.852 175 S HN 0.475 nan 8.310 nan 0.000 0.457 176 L N 0.948 122.207 121.223 0.060 0.000 2.217 176 L HA -0.006 4.334 4.340 -0.001 0.000 0.211 176 L C 2.720 179.608 176.870 0.030 0.000 1.107 176 L CA 0.970 55.839 54.840 0.048 0.000 0.783 176 L CB -0.362 41.706 42.059 0.015 0.000 0.919 176 L HN 0.340 nan 8.230 nan 0.000 0.442 177 Q N 0.676 120.487 119.800 0.019 0.000 2.083 177 Q HA -0.192 4.147 4.340 -0.001 0.000 0.198 177 Q C 2.102 178.110 176.000 0.013 0.000 0.969 177 Q CA 1.615 57.422 55.803 0.006 0.000 0.838 177 Q CB -0.032 28.705 28.738 -0.001 0.000 0.900 177 Q HN 0.232 nan 8.270 nan 0.000 0.436 178 K N 0.092 120.502 120.400 0.017 0.000 2.009 178 K HA -0.194 4.126 4.320 -0.001 0.000 0.210 178 K C 1.938 178.540 176.600 0.003 0.000 1.049 178 K CA 1.658 57.950 56.287 0.007 0.000 0.929 178 K CB -0.071 32.435 32.500 0.010 0.000 0.714 178 K HN 0.314 nan 8.250 nan 0.000 0.440 179 E N 0.470 120.689 120.200 0.032 0.000 2.033 179 E HA -0.273 4.077 4.350 -0.001 0.000 0.199 179 E C 2.129 178.797 176.600 0.114 0.000 1.011 179 E CA 1.584 58.022 56.400 0.063 0.000 0.815 179 E CB -0.092 29.710 29.700 0.170 0.000 0.755 179 E HN 0.238 nan 8.360 nan 0.000 0.451 180 K N 0.882 121.356 120.400 0.123 0.000 2.074 180 K HA -0.094 4.226 4.320 -0.001 0.000 0.209 180 K C 1.053 177.708 176.600 0.091 0.000 1.048 180 K CA 0.825 57.189 56.287 0.129 0.000 0.926 180 K CB 0.038 32.569 32.500 0.052 0.000 0.713 180 K HN -0.052 nan 8.250 nan 0.000 0.444 184 K N 1.341 121.840 120.400 0.164 0.000 2.025 184 K HA -0.048 4.272 4.320 -0.001 0.000 0.207 184 K C 0.653 177.324 176.600 0.119 0.000 1.049 184 K CA 1.141 57.544 56.287 0.194 0.000 0.933 184 K CB 0.043 32.637 32.500 0.157 0.000 0.714 184 K HN 0.214 nan 8.250 nan 0.000 0.438 188 N N 1.068 119.551 118.700 -0.363 0.000 3.034 188 N HA 0.060 4.800 4.740 -0.001 0.000 0.265 188 N C 0.237 175.613 175.510 -0.223 0.000 1.166 188 N CA 0.095 52.998 53.050 -0.246 0.000 1.081 188 N CB 0.005 38.478 38.487 -0.023 0.000 1.378 188 N HN 0.119 nan 8.380 nan 0.000 0.520 189 Y N 1.669 121.880 120.300 -0.147 0.000 2.145 189 Y HA 0.016 4.565 4.550 -0.001 0.000 0.286 189 Y C -0.494 174.902 175.900 -0.839 0.000 1.145 189 Y CA 0.572 58.500 58.100 -0.287 0.000 1.148 189 Y CB -1.679 36.732 38.460 -0.081 0.000 0.981 189 Y HN 0.404 nan 8.280 nan 0.000 0.507 190 P HA -0.150 nan 4.420 nan 0.000 0.218 190 P C 1.323 178.317 177.300 -0.510 0.000 1.146 190 P CA 2.349 65.040 63.100 -0.682 0.000 0.820 190 P CB -0.093 31.442 31.700 -0.275 0.000 0.778 191 T N -2.577 111.727 114.554 -0.416 0.000 3.031 191 T HA -0.040 4.309 4.350 -0.001 0.000 0.254 191 T C 1.778 176.288 174.700 -0.317 0.000 1.060 191 T CA 0.550 62.402 62.100 -0.415 0.000 1.135 191 T CB -0.999 67.437 68.868 -0.720 0.000 0.896 191 T HN 0.126 nan 8.240 nan 0.000 0.472 192 C N 1.343 120.522 119.300 -0.203 0.000 2.393 192 C HA -0.130 4.330 4.460 -0.001 0.000 0.276 192 C C 2.387 177.451 174.990 0.124 0.000 1.215 192 C CA 0.444 59.467 59.018 0.009 0.000 1.743 192 C CB -1.302 26.521 27.740 0.139 0.000 2.044 192 C HN 0.562 nan 8.230 nan 0.000 0.464 193 Y N 1.777 122.143 120.300 0.110 0.000 2.151 193 Y HA -0.184 4.366 4.550 -0.001 0.000 0.284 193 Y C 2.415 178.370 175.900 0.093 0.000 1.166 193 Y CA 0.856 59.081 58.100 0.209 0.000 1.163 193 Y CB -1.276 37.313 38.460 0.216 0.000 0.974 193 Y HN 0.380 nan 8.280 nan 0.000 0.511 194 K N 0.419 120.900 120.400 0.136 0.000 2.097 194 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 194 K C 1.804 178.389 176.600 -0.025 0.000 1.049 194 K CA 0.868 57.178 56.287 0.039 0.000 0.933 194 K CB -0.209 32.280 32.500 -0.018 0.000 0.717 194 K HN 0.293 nan 8.250 nan 0.000 0.442 195 K N 0.791 121.170 120.400 -0.034 0.000 2.148 195 K HA -0.088 4.231 4.320 -0.001 0.000 0.204 195 K C 2.297 178.847 176.600 -0.084 0.000 1.050 195 K CA 0.650 56.896 56.287 -0.069 0.000 0.942 195 K CB -0.957 31.538 32.500 -0.009 0.000 0.724 195 K HN 0.170 nan 8.250 nan 0.000 0.446 196 C N 1.304 120.589 119.300 -0.026 0.000 2.429 196 C HA -0.036 4.424 4.460 -0.001 0.000 0.277 196 C C 2.655 177.620 174.990 -0.043 0.000 1.262 196 C CA 0.202 59.188 59.018 -0.053 0.000 1.733 196 C CB -0.970 26.732 27.740 -0.063 0.000 2.010 196 C HN 0.378 nan 8.230 nan 0.000 0.483 197 I N 1.483 122.051 120.570 -0.003 0.000 2.118 197 I HA -0.251 3.918 4.170 -0.001 0.000 0.241 197 I C 2.859 178.901 176.117 -0.125 0.000 1.070 197 I CA 1.999 63.279 61.300 -0.033 0.000 1.327 197 I CB -0.687 37.311 38.000 -0.004 0.000 1.034 197 I HN 0.432 nan 8.210 nan 0.000 0.405 198 A N -0.169 122.499 122.820 -0.253 0.000 1.930 198 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 198 A C 2.257 179.675 177.584 -0.276 0.000 1.175 198 A CA 1.427 53.175 52.037 -0.482 0.000 0.627 198 A CB -0.574 17.819 19.000 -1.012 0.000 0.815 198 A HN 0.470 nan 8.150 nan 0.000 0.443 199 Q N -0.583 119.104 119.800 -0.188 0.000 2.084 199 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 199 Q C 2.147 178.086 176.000 -0.102 0.000 0.978 199 Q CA 1.702 57.435 55.803 -0.117 0.000 0.844 199 Q CB -0.281 28.394 28.738 -0.106 0.000 0.898 199 Q HN 0.495 nan 8.270 nan 0.000 0.426 200 V N 1.017 120.865 119.914 -0.109 0.000 2.358 200 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 200 V C 2.187 178.226 176.094 -0.092 0.000 1.047 200 V CA 1.420 63.654 62.300 -0.111 0.000 1.035 200 V CB -0.468 31.295 31.823 -0.100 0.000 0.658 200 V HN 0.368 nan 8.190 nan 0.000 0.452 201 L N -0.506 120.678 121.223 -0.065 0.000 2.042 201 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 201 L C 2.470 179.334 176.870 -0.010 0.000 1.076 201 L CA 1.262 56.091 54.840 -0.017 0.000 0.749 201 L CB -0.663 41.403 42.059 0.012 0.000 0.893 201 L HN 0.214 nan 8.230 nan 0.000 0.432 202 V N -0.854 119.048 119.914 -0.019 0.000 2.358 202 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 202 V C 2.543 178.599 176.094 -0.062 0.000 1.047 202 V CA 1.457 63.754 62.300 -0.005 0.000 1.035 202 V CB -0.421 31.456 31.823 0.090 0.000 0.658 202 V HN 0.459 nan 8.190 nan 0.000 0.452 203 Q N -0.398 119.362 119.800 -0.066 0.000 2.083 203 Q HA -0.041 4.299 4.340 -0.001 0.000 0.198 203 Q C 2.312 178.242 176.000 -0.116 0.000 0.969 203 Q CA 1.368 57.121 55.803 -0.083 0.000 0.838 203 Q CB -0.423 28.254 28.738 -0.101 0.000 0.900 203 Q HN 0.538 nan 8.270 nan 0.000 0.436 204 L N 0.094 121.224 121.223 -0.155 0.000 2.079 204 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 204 L C 2.582 179.387 176.870 -0.108 0.000 1.081 204 L CA 1.253 55.967 54.840 -0.210 0.000 0.752 204 L CB -0.649 41.264 42.059 -0.243 0.000 0.896 204 L HN 0.370 nan 8.230 nan 0.000 0.433 205 H N 0.951 119.903 119.070 -0.195 0.000 2.387 205 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 205 H C 2.123 177.268 175.328 -0.304 0.000 1.090 205 H CA 1.373 57.249 56.048 -0.287 0.000 1.332 205 H CB 0.243 29.682 29.762 -0.538 0.000 1.386 205 H HN 0.296 nan 8.280 nan 0.000 0.516 206 R N 0.184 120.581 120.500 -0.171 0.000 2.339 206 R HA 0.086 4.425 4.340 -0.001 0.000 0.199 206 R C 1.133 177.414 176.300 -0.032 0.000 1.018 206 R CA 0.558 56.607 56.100 -0.085 0.000 1.036 206 R CB 0.187 30.474 30.300 -0.022 0.000 0.899 206 R HN 0.298 nan 8.270 nan 0.000 0.473 207 A N 1.805 124.607 122.820 -0.031 0.000 2.832 207 A HA -0.187 4.133 4.320 -0.001 0.000 0.280 207 A C 0.036 177.663 177.584 0.072 0.000 1.464 207 A CA 1.075 53.151 52.037 0.064 0.000 0.804 207 A CB -1.624 17.417 19.000 0.067 0.000 1.020 207 A HN 0.412 nan 8.150 nan 0.000 0.563 208 D N -1.232 119.179 120.400 0.019 0.000 2.622 208 D HA 0.343 4.983 4.640 -0.001 0.000 0.262 208 D C 0.711 177.012 176.300 0.001 0.000 1.189 208 D CA -0.402 53.613 54.000 0.025 0.000 0.985 208 D CB -0.324 40.478 40.800 0.002 0.000 0.994 208 D HN 0.505 nan 8.370 nan 0.000 0.513 209 Y N 2.187 122.444 120.300 -0.072 0.000 2.207 209 Y HA -0.252 4.298 4.550 -0.000 0.000 0.287 209 Y C 1.667 177.525 175.900 -0.070 0.000 1.156 209 Y CA 1.554 59.580 58.100 -0.123 0.000 1.182 209 Y CB 0.098 38.553 38.460 -0.009 0.000 0.979 209 Y HN 0.156 nan 8.280 nan 0.000 0.521 210 V N 0.400 120.317 119.914 0.005 0.000 2.261 210 V HA -0.359 3.761 4.120 -0.001 0.000 0.246 210 V C 2.706 178.711 176.094 -0.149 0.000 1.047 210 V CA 1.952 64.208 62.300 -0.073 0.000 1.015 210 V CB -1.598 30.241 31.823 0.028 0.000 0.642 210 V HN 0.574 nan 8.190 nan 0.000 0.446 211 A N -0.115 122.642 122.820 -0.105 0.000 1.940 211 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 211 A C 2.402 179.888 177.584 -0.164 0.000 1.176 211 A CA 2.235 54.209 52.037 -0.104 0.000 0.631 211 A CB -0.772 18.189 19.000 -0.065 0.000 0.814 211 A HN 0.602 nan 8.150 nan 0.000 0.446 212 A N -0.718 121.962 122.820 -0.233 0.000 1.902 212 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 212 A C 2.214 179.612 177.584 -0.310 0.000 1.181 212 A CA 1.815 53.687 52.037 -0.275 0.000 0.623 212 A CB -0.523 18.268 19.000 -0.347 0.000 0.818 212 A HN 0.706 nan 8.150 nan 0.000 0.443 213 Q N -0.404 119.149 119.800 -0.412 0.000 2.137 213 Q HA -0.157 4.182 4.340 -0.001 0.000 0.198 213 Q C 2.038 177.917 176.000 -0.202 0.000 0.960 213 Q CA 1.649 57.242 55.803 -0.349 0.000 0.847 213 Q CB -0.170 28.284 28.738 -0.474 0.000 0.915 213 Q HN 0.601 nan 8.270 nan 0.000 0.448 214 K N 0.020 120.317 120.400 -0.172 0.000 2.059 214 K HA -0.208 4.112 4.320 -0.001 0.000 0.212 214 K C 2.003 178.512 176.600 -0.153 0.000 1.050 214 K CA 2.034 58.246 56.287 -0.124 0.000 0.927 214 K CB -0.316 32.124 32.500 -0.098 0.000 0.714 214 K HN 0.353 nan 8.250 nan 0.000 0.447 215 C N -0.344 118.852 119.300 -0.174 0.000 2.413 215 C HA -0.107 4.353 4.460 -0.001 0.000 0.276 215 C C 2.560 177.372 174.990 -0.298 0.000 1.236 215 C CA 0.753 59.649 59.018 -0.203 0.000 1.735 215 C CB -0.691 26.941 27.740 -0.180 0.000 2.031 215 C HN 0.351 nan 8.230 nan 0.000 0.474 216 V N 0.800 120.538 119.914 -0.292 0.000 2.343 216 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 216 V C 2.713 178.444 176.094 -0.606 0.000 1.051 216 V CA 2.027 64.079 62.300 -0.412 0.000 1.036 216 V CB -0.780 30.904 31.823 -0.231 0.000 0.654 216 V HN 0.501 nan 8.190 nan 0.000 0.451 217 R N 0.017 120.345 120.500 -0.286 0.000 2.091 217 R HA -0.208 4.132 4.340 -0.001 0.000 0.238 217 R C 2.276 178.515 176.300 -0.102 0.000 1.136 217 R CA 2.017 58.083 56.100 -0.057 0.000 0.959 217 R CB -0.166 30.157 30.300 0.039 0.000 0.856 217 R HN 0.625 nan 8.270 nan 0.000 0.437 218 E N -0.437 119.647 120.200 -0.193 0.000 2.106 218 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 218 E C 1.834 178.273 176.600 -0.269 0.000 0.984 218 E CA 1.375 57.673 56.400 -0.170 0.000 0.806 218 E CB 0.115 29.724 29.700 -0.153 0.000 0.750 218 E HN 0.264 nan 8.360 nan 0.000 0.458 219 S N 0.196 115.575 115.700 -0.535 0.000 2.481 219 S HA -0.087 4.382 4.470 -0.001 0.000 0.231 219 S C 1.307 175.516 174.600 -0.650 0.000 0.996 219 S CA 0.400 58.100 58.200 -0.832 0.000 0.942 219 S CB -0.177 62.048 63.200 -1.624 0.000 0.768 219 S HN 0.301 nan 8.310 nan 0.000 0.520 220 Y N 2.469 122.625 120.300 -0.240 0.000 2.315 220 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 220 Y C 2.795 178.684 175.900 -0.018 0.000 1.154 220 Y CA 0.895 59.008 58.100 0.021 0.000 1.229 220 Y CB -0.813 37.671 38.460 0.041 0.000 0.980 220 Y HN 0.366 nan 8.280 nan 0.000 0.540 221 S N -0.682 115.052 115.700 0.057 0.000 2.562 221 S HA 0.072 4.542 4.470 -0.001 0.000 0.221 221 S C 0.553 175.127 174.600 -0.044 0.000 0.975 221 S CA -0.170 58.038 58.200 0.014 0.000 0.918 221 S CB -0.931 62.269 63.200 -0.000 0.000 0.772 221 S HN 0.253 nan 8.310 nan 0.000 0.531 222 I N 3.488 124.011 120.570 -0.078 0.000 2.505 222 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 222 I C -2.420 173.623 176.117 -0.123 0.000 1.104 222 I CA -2.344 58.882 61.300 -0.122 0.000 1.387 222 I CB 0.340 38.313 38.000 -0.044 0.000 1.404 222 I HN -0.027 nan 8.210 nan 0.000 0.528 223 P HA 0.005 nan 4.420 nan 0.000 0.262 223 P C 0.914 178.191 177.300 -0.039 0.000 1.182 223 P CA 0.674 63.625 63.100 -0.248 0.000 0.761 223 P CB 0.611 32.076 31.700 -0.392 0.000 0.795 224 G N 2.438 111.270 108.800 0.054 0.000 2.205 224 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.261 224 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.261 224 G C 0.803 175.631 174.900 -0.120 0.000 0.980 224 G CA 0.300 45.465 45.100 0.107 0.000 0.632 224 G HN 0.512 nan 8.290 nan 0.000 0.533 225 F N 2.377 122.108 119.950 -0.365 0.000 2.102 225 F HA 0.030 4.556 4.527 -0.001 0.000 0.298 225 F C 2.619 178.207 175.800 -0.354 0.000 1.105 225 F CA 2.484 60.046 58.000 -0.730 0.000 1.239 225 F CB -0.293 38.440 39.000 -0.446 0.000 0.991 225 F HN 0.166 nan 8.300 nan 0.000 0.474 226 S N -0.096 115.588 115.700 -0.028 0.000 2.400 226 S HA -0.137 4.333 4.470 -0.001 0.000 0.232 226 S C 1.998 176.486 174.600 -0.187 0.000 1.025 226 S CA 1.230 59.431 58.200 0.002 0.000 0.993 226 S CB -0.976 62.300 63.200 0.126 0.000 0.808 226 S HN 0.593 nan 8.310 nan 0.000 0.478 227 G N 1.044 109.728 108.800 -0.194 0.000 3.088 227 G HA2 0.212 4.172 3.960 -0.001 0.000 0.217 227 G HA3 0.212 4.172 3.960 -0.001 0.000 0.217 227 G C 0.355 175.135 174.900 -0.199 0.000 1.159 227 G CA 0.104 45.112 45.100 -0.153 0.000 0.760 227 G HN 0.541 nan 8.290 nan 0.000 0.550 228 S N -0.138 115.351 115.700 -0.352 0.000 2.601 228 S HA 0.234 4.704 4.470 -0.001 0.000 0.271 228 S C 1.169 175.607 174.600 -0.271 0.000 1.305 228 S CA -0.340 57.673 58.200 -0.311 0.000 1.022 228 S CB 1.572 64.468 63.200 -0.507 0.000 0.940 228 S HN 0.147 nan 8.310 nan 0.000 0.525 229 E N 1.980 122.093 120.200 -0.145 0.000 2.171 229 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 229 E C 1.228 177.748 176.600 -0.133 0.000 0.997 229 E CA 1.827 58.163 56.400 -0.107 0.000 0.810 229 E CB -0.651 29.022 29.700 -0.045 0.000 0.738 229 E HN 0.813 nan 8.360 nan 0.000 0.467 230 D N 0.228 120.532 120.400 -0.160 0.000 2.117 230 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 230 D C 2.074 178.221 176.300 -0.256 0.000 0.987 230 D CA 1.313 55.235 54.000 -0.130 0.000 0.829 230 D CB -0.356 40.436 40.800 -0.013 0.000 0.961 230 D HN 0.240 nan 8.370 nan 0.000 0.460 231 C N 0.588 119.534 119.300 -0.590 0.000 2.475 231 C HA 0.233 4.693 4.460 -0.001 0.000 0.279 231 C C 2.797 177.619 174.990 -0.281 0.000 1.322 231 C CA 0.868 59.456 59.018 -0.716 0.000 1.734 231 C CB -1.102 25.840 27.740 -1.331 0.000 2.005 231 C HN 0.302 nan 8.230 nan 0.000 0.495 232 A N 0.774 123.461 122.820 -0.222 0.000 1.902 232 A HA 0.099 4.419 4.320 -0.001 0.000 0.217 232 A C 2.515 180.064 177.584 -0.057 0.000 1.181 232 A CA 2.268 54.242 52.037 -0.106 0.000 0.623 232 A CB -1.184 17.763 19.000 -0.089 0.000 0.818 232 A HN 0.885 nan 8.150 nan 0.000 0.443 233 A N -0.350 122.435 122.820 -0.059 0.000 1.898 233 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 233 A C 2.119 179.702 177.584 -0.001 0.000 1.181 233 A CA 1.429 53.455 52.037 -0.018 0.000 0.620 233 A CB -0.566 18.428 19.000 -0.010 0.000 0.819 233 A HN 0.469 nan 8.150 nan 0.000 0.442 234 L N -0.902 120.315 121.223 -0.010 0.000 2.201 234 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 234 L C 2.457 179.342 176.870 0.026 0.000 1.105 234 L CA 1.188 56.036 54.840 0.014 0.000 0.775 234 L CB -0.432 41.648 42.059 0.034 0.000 0.913 234 L HN 0.475 nan 8.230 nan 0.000 0.440 235 E N -0.029 120.187 120.200 0.026 0.000 2.076 235 E HA -0.173 4.177 4.350 -0.001 0.000 0.190 235 E C 1.630 178.265 176.600 0.059 0.000 0.979 235 E CA 0.937 57.371 56.400 0.056 0.000 0.807 235 E CB 0.078 29.817 29.700 0.066 0.000 0.761 235 E HN 0.389 nan 8.360 nan 0.000 0.454 236 D N 0.725 121.150 120.400 0.040 0.000 2.182 236 D HA -0.161 4.479 4.640 -0.001 0.000 0.201 236 D C 1.822 178.161 176.300 0.065 0.000 0.986 236 D CA 0.622 54.650 54.000 0.046 0.000 0.847 236 D CB -0.101 40.717 40.800 0.030 0.000 0.942 236 D HN 0.059 nan 8.370 nan 0.000 0.467 237 L N 0.282 121.543 121.223 0.064 0.000 2.023 237 L HA -0.037 4.303 4.340 -0.001 0.000 0.205 237 L C 2.104 179.053 176.870 0.132 0.000 1.073 237 L CA 1.334 56.225 54.840 0.084 0.000 0.745 237 L CB -0.625 41.468 42.059 0.057 0.000 0.900 237 L HN 0.014 nan 8.230 nan 0.000 0.435 238 L N -0.703 120.593 121.223 0.121 0.000 2.012 238 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 238 L C 2.693 179.726 176.870 0.272 0.000 1.073 238 L CA 1.881 56.849 54.840 0.214 0.000 0.748 238 L CB -0.724 41.409 42.059 0.122 0.000 0.891 238 L HN 0.482 nan 8.230 nan 0.000 0.431 239 Q N 0.029 119.932 119.800 0.172 0.000 2.112 239 Q HA -0.270 4.070 4.340 -0.001 0.000 0.206 239 Q C 2.250 178.318 176.000 0.114 0.000 0.987 239 Q CA 2.073 57.956 55.803 0.133 0.000 0.858 239 Q CB -0.108 28.683 28.738 0.088 0.000 0.905 239 Q HN 0.536 nan 8.270 nan 0.000 0.420 240 A N -0.355 122.534 122.820 0.116 0.000 1.930 240 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 240 A C 1.850 179.499 177.584 0.108 0.000 1.175 240 A CA 1.306 53.397 52.037 0.090 0.000 0.627 240 A CB -0.925 18.125 19.000 0.085 0.000 0.815 240 A HN 0.676 nan 8.150 nan 0.000 0.443 241 Y N 0.459 120.781 120.300 0.036 0.000 2.314 241 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 241 Y C 2.011 177.853 175.900 -0.097 0.000 1.129 241 Y CA 1.790 59.894 58.100 0.007 0.000 1.201 241 Y CB -0.156 38.360 38.460 0.094 0.000 0.999 241 Y HN 0.495 nan 8.280 nan 0.000 0.541 242 D N -0.300 120.151 120.400 0.086 0.000 2.110 242 D HA -0.159 4.481 4.640 -0.001 0.000 0.202 242 D C 1.550 177.789 176.300 -0.102 0.000 0.975 242 D CA 1.548 55.476 54.000 -0.120 0.000 0.839 242 D CB -0.101 40.665 40.800 -0.057 0.000 0.996 242 D HN 0.432 nan 8.370 nan 0.000 0.464 243 E N 0.010 120.187 120.200 -0.038 0.000 2.515 243 E HA -0.084 4.265 4.350 -0.001 0.000 0.201 243 E C 0.071 176.632 176.600 -0.066 0.000 1.071 243 E CA 0.150 56.525 56.400 -0.042 0.000 0.880 243 E CB -0.029 29.664 29.700 -0.012 0.000 0.828 243 E HN 0.380 nan 8.360 nan 0.000 0.540 244 Q N 0.793 120.531 119.800 -0.103 0.000 2.457 244 Q HA -0.194 4.146 4.340 -0.001 0.000 0.283 244 Q C -0.503 175.451 176.000 -0.076 0.000 1.234 244 Q CA 0.570 56.295 55.803 -0.130 0.000 0.877 244 Q CB -1.337 27.317 28.738 -0.140 0.000 1.250 244 Q HN 0.221 nan 8.270 nan 0.000 0.481 245 D N 0.785 121.160 120.400 -0.042 0.000 2.453 245 D HA 0.079 4.718 4.640 -0.001 0.000 0.223 245 D C 0.905 177.197 176.300 -0.014 0.000 1.183 245 D CA 0.120 54.107 54.000 -0.021 0.000 0.933 245 D CB 0.610 41.408 40.800 -0.003 0.000 1.038 245 D HN 0.292 nan 8.370 nan 0.000 0.513 246 E N 2.788 122.974 120.200 -0.023 0.000 2.058 246 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 246 E C 1.346 177.947 176.600 0.001 0.000 0.997 246 E CA 0.930 57.321 56.400 -0.015 0.000 0.801 246 E CB 0.240 29.927 29.700 -0.022 0.000 0.746 246 E HN 0.682 nan 8.360 nan 0.000 0.450 247 E N 0.177 120.378 120.200 0.001 0.000 2.070 247 E HA -0.272 4.078 4.350 -0.001 0.000 0.197 247 E C 2.237 178.846 176.600 0.015 0.000 1.004 247 E CA 1.395 57.800 56.400 0.007 0.000 0.805 247 E CB 0.006 29.708 29.700 0.004 0.000 0.744 247 E HN 0.247 nan 8.360 nan 0.000 0.451 248 Q N 0.147 119.957 119.800 0.017 0.000 2.119 248 Q HA -0.143 4.197 4.340 -0.001 0.000 0.201 248 Q C 2.451 178.473 176.000 0.037 0.000 0.972 248 Q CA 1.131 56.950 55.803 0.026 0.000 0.847 248 Q CB -0.052 28.702 28.738 0.027 0.000 0.903 248 Q HN 0.416 nan 8.270 nan 0.000 0.433 249 L N 0.104 121.352 121.223 0.041 0.000 2.109 249 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 249 L C 2.129 179.031 176.870 0.053 0.000 1.086 249 L CA 0.789 55.665 54.840 0.061 0.000 0.760 249 L CB -0.113 41.989 42.059 0.071 0.000 0.910 249 L HN 0.160 nan 8.230 nan 0.000 0.437 250 L N -0.433 120.813 121.223 0.038 0.000 2.056 250 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 250 L C 2.844 179.734 176.870 0.034 0.000 1.078 250 L CA 1.346 56.207 54.840 0.035 0.000 0.749 250 L CB -0.627 41.447 42.059 0.025 0.000 0.901 250 L HN 0.297 nan 8.230 nan 0.000 0.433 251 R N 0.079 120.598 120.500 0.031 0.000 2.083 251 R HA -0.172 4.167 4.340 -0.001 0.000 0.237 251 R C 2.217 178.538 176.300 0.035 0.000 1.137 251 R CA 1.873 57.991 56.100 0.030 0.000 0.951 251 R CB -0.251 30.064 30.300 0.026 0.000 0.851 251 R HN 0.158 nan 8.270 nan 0.000 0.434 252 V N 0.112 120.050 119.914 0.040 0.000 2.307 252 V HA -0.284 3.836 4.120 -0.001 0.000 0.245 252 V C 2.333 178.455 176.094 0.047 0.000 1.045 252 V CA 1.640 63.966 62.300 0.042 0.000 1.024 252 V CB -0.445 31.405 31.823 0.045 0.000 0.651 252 V HN 0.531 nan 8.190 nan 0.000 0.449 253 C N -0.229 119.102 119.300 0.052 0.000 2.460 253 C HA -0.048 4.411 4.460 -0.001 0.000 0.291 253 C C 2.326 177.345 174.990 0.048 0.000 1.493 253 C CA 0.896 59.947 59.018 0.055 0.000 1.748 253 C CB -1.701 26.076 27.740 0.062 0.000 1.656 253 C HN 0.479 nan 8.230 nan 0.000 0.576 254 R N -0.015 120.510 120.500 0.042 0.000 2.535 254 R HA 0.069 4.409 4.340 -0.001 0.000 0.323 254 R C 0.703 177.029 176.300 0.044 0.000 0.979 254 R CA -0.053 56.068 56.100 0.035 0.000 1.120 254 R CB 0.369 30.686 30.300 0.028 0.000 1.306 254 R HN 0.501 nan 8.270 nan 0.000 0.540 255 S N 0.278 116.010 115.700 0.053 0.000 2.585 255 S HA 0.195 4.665 4.470 -0.001 0.000 0.273 255 S C -1.826 172.835 174.600 0.102 0.000 1.339 255 S CA -1.149 57.091 58.200 0.067 0.000 1.028 255 S CB 1.322 64.555 63.200 0.054 0.000 0.906 255 S HN -0.201 nan 8.310 nan 0.000 0.528 256 P HA -0.123 nan 4.420 nan 0.000 0.216 256 P C 1.611 179.058 177.300 0.246 0.000 1.153 256 P CA 0.960 64.226 63.100 0.278 0.000 0.858 256 P CB -0.049 31.764 31.700 0.189 0.000 0.789 257 L N -1.283 120.018 121.223 0.129 0.000 2.089 257 L HA -0.202 4.138 4.340 -0.001 0.000 0.213 257 L C 2.122 179.065 176.870 0.123 0.000 1.079 257 L CA 1.612 56.514 54.840 0.103 0.000 0.758 257 L CB -0.520 41.575 42.059 0.061 0.000 0.891 257 L HN -0.073 nan 8.230 nan 0.000 0.433 258 V N -1.608 118.373 119.914 0.112 0.000 2.795 258 V HA -0.135 3.984 4.120 -0.001 0.000 0.243 258 V C 2.464 178.615 176.094 0.094 0.000 1.069 258 V CA 1.587 63.945 62.300 0.096 0.000 1.089 258 V CB -0.122 31.745 31.823 0.073 0.000 0.756 258 V HN 0.600 nan 8.190 nan 0.000 0.471 259 T N -2.433 112.165 114.554 0.074 0.000 3.035 259 T HA -0.026 4.323 4.350 -0.001 0.000 0.268 259 T C 0.770 175.402 174.700 -0.115 0.000 1.109 259 T CA 0.637 62.718 62.100 -0.032 0.000 1.119 259 T CB -0.369 68.437 68.868 -0.103 0.000 0.900 259 T HN 0.339 nan 8.240 nan 0.000 0.503 263 N N 0.319 118.967 118.700 -0.087 0.000 2.037 263 N HA -0.186 4.554 4.740 -0.001 0.000 0.196 263 N C 0.800 176.246 175.510 -0.107 0.000 1.034 263 N CA 1.180 54.181 53.050 -0.081 0.000 0.861 263 N CB 0.137 38.581 38.487 -0.071 0.000 1.039 263 N HN 0.431 nan 8.380 nan 0.000 0.427 264 D N 0.011 120.284 120.400 -0.212 0.000 2.182 264 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 264 D C 1.472 177.688 176.300 -0.140 0.000 0.986 264 D CA 1.214 55.079 54.000 -0.224 0.000 0.847 264 D CB -0.145 40.455 40.800 -0.334 0.000 0.942 264 D HN 0.438 nan 8.370 nan 0.000 0.467 265 Y N 1.063 121.377 120.300 0.022 0.000 2.314 265 Y HA 0.140 4.690 4.550 -0.001 0.000 0.294 265 Y C 2.558 178.472 175.900 0.023 0.000 1.119 265 Y CA -0.002 58.115 58.100 0.028 0.000 1.179 265 Y CB -0.922 37.557 38.460 0.031 0.000 1.025 265 Y HN -0.104 nan 8.280 nan 0.000 0.541 266 A N 0.480 123.383 122.820 0.138 0.000 1.902 266 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 266 A C 2.188 179.808 177.584 0.059 0.000 1.181 266 A CA 1.847 53.932 52.037 0.079 0.000 0.623 266 A CB -0.542 18.469 19.000 0.019 0.000 0.818 266 A HN 0.386 nan 8.150 nan 0.000 0.443 267 K N -1.033 119.392 120.400 0.042 0.000 2.057 267 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 267 K C 1.824 178.463 176.600 0.066 0.000 1.049 267 K CA 1.232 57.541 56.287 0.037 0.000 0.931 267 K CB -0.286 32.223 32.500 0.016 0.000 0.714 267 K HN 0.352 nan 8.250 nan 0.000 0.440 268 L N 0.685 121.956 121.223 0.080 0.000 2.141 268 L HA -0.096 4.244 4.340 -0.001 0.000 0.209 268 L C 2.051 178.999 176.870 0.131 0.000 1.094 268 L CA 1.510 56.395 54.840 0.075 0.000 0.763 268 L CB -0.484 41.633 42.059 0.096 0.000 0.908 268 L HN 0.128 nan 8.230 nan 0.000 0.437 269 A N -0.875 122.016 122.820 0.118 0.000 1.968 269 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 269 A C 2.107 179.749 177.584 0.096 0.000 1.169 269 A CA 1.271 53.372 52.037 0.108 0.000 0.638 269 A CB -0.569 18.485 19.000 0.090 0.000 0.812 269 A HN 0.341 nan 8.150 nan 0.000 0.446 270 I N 1.069 121.688 120.570 0.082 0.000 2.286 270 I HA -0.168 4.002 4.170 -0.001 0.000 0.248 270 I C 2.484 178.649 176.117 0.080 0.000 1.115 270 I CA 2.113 63.453 61.300 0.065 0.000 1.392 270 I CB -1.131 36.897 38.000 0.047 0.000 1.065 270 I HN 0.503 nan 8.210 nan 0.000 0.418 271 S N -0.110 115.658 115.700 0.115 0.000 2.593 271 S HA 0.063 4.533 4.470 -0.001 0.000 0.217 271 S C 0.735 175.412 174.600 0.129 0.000 0.966 271 S CA -0.323 57.959 58.200 0.135 0.000 0.914 271 S CB -0.443 62.878 63.200 0.202 0.000 0.776 271 S HN 0.154 nan 8.310 nan 0.000 0.523 272 L N 2.701 123.998 121.223 0.124 0.000 2.410 272 L HA 0.417 4.757 4.340 -0.001 0.000 0.273 272 L C -0.236 176.664 176.870 0.049 0.000 1.152 272 L CA 0.591 55.481 54.840 0.084 0.000 0.855 272 L CB 0.500 42.630 42.059 0.118 0.000 1.129 272 L HN 0.174 nan 8.230 nan 0.000 0.463 273 K N 3.210 123.619 120.400 0.014 0.000 2.371 273 K HA 0.448 4.768 4.320 -0.001 0.000 0.251 273 K C -1.155 175.421 176.600 -0.040 0.000 0.934 273 K CA -1.053 55.230 56.287 -0.007 0.000 0.798 273 K CB 2.249 34.731 32.500 -0.030 0.000 1.204 273 K HN 0.375 nan 8.250 nan 0.000 0.427 274 V N 4.370 124.235 119.914 -0.080 0.000 2.726 274 V HA -0.027 4.093 4.120 -0.001 0.000 0.304 274 V C -1.691 174.242 176.094 -0.269 0.000 1.115 274 V CA -0.655 61.513 62.300 -0.219 0.000 1.264 274 V CB -0.123 31.609 31.823 -0.151 0.000 0.867 274 V HN 0.690 nan 8.190 nan 0.000 0.498 275 P HA 0.000 nan 4.420 nan 0.000 0.216 275 P CA 0.000 62.913 63.100 -0.311 0.000 0.800 275 P CB 0.000 31.452 31.700 -0.414 0.000 0.726