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 3in9_1_A DATA FIRST_RESID 6 DATA SEQUENCE TKNTQTLMPL TERVNVQADS ARINQIIDGC WVAVGTNKPH AIQRDFTNLF DATA SEQUENCE DGKPSYRFEL KTEDNTLEGY AKGETKGRAE FSYCYATSDD FKGLPADVYQ DATA SEQUENCE KAQITKTVYH HGKGACPQGS SRDYEFSVYI PSSLDSNVST IFAQWHGMPD DATA SEQUENCE RTLVQTPQGE VKKLTVDEFV ELEKTTFFKK NAGHEKVVRL DKQGNPMKDK DATA SEQUENCE NGKPVYKAGK LNGWLVEQGG YPPLAFGFSG GLFYIKANSD RKWLTDKDDR DATA SEQUENCE CNANPGKTPV MKPLTSEYKA STIAYKLPFA DFPKDCWITF RVHIDWTVYG DATA SEQUENCE KEAETIVKPG MLDVRMDYQE QGKKVSKHIV NNEKILIGRN DEDGYYFKFG DATA SEQUENCE IYRVGDSTVP VCYNLAGYSE RLE 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.737 174.700 0.062 0.000 1.109 6 T CA 0.000 62.145 62.100 0.074 0.000 1.349 6 T CB 0.000 68.927 68.868 0.098 0.000 0.612 7 K N 1.931 122.376 120.400 0.075 0.000 2.185 7 K HA 0.546 4.860 4.320 -0.009 0.000 0.271 7 K C -0.412 176.187 176.600 -0.002 0.000 1.013 7 K CA -0.286 56.014 56.287 0.022 0.000 0.943 7 K CB 0.786 33.278 32.500 -0.013 0.000 0.998 7 K HN 0.424 nan 8.250 nan 0.000 0.468 8 N N -0.106 118.580 118.700 -0.024 0.000 2.171 8 N HA -0.055 4.679 4.740 -0.009 0.000 0.212 8 N C 0.912 176.387 175.510 -0.058 0.000 1.184 8 N CA 0.080 53.113 53.050 -0.027 0.000 0.888 8 N CB 0.745 39.227 38.487 -0.008 0.000 1.038 8 N HN 0.654 nan 8.380 nan 0.000 0.517 9 T N -1.544 112.955 114.554 -0.091 0.000 2.951 9 T HA -0.099 4.246 4.350 -0.009 0.000 0.268 9 T C 0.524 175.134 174.700 -0.151 0.000 1.073 9 T CA 0.699 62.736 62.100 -0.105 0.000 1.134 9 T CB -0.179 68.622 68.868 -0.112 0.000 0.884 9 T HN 0.334 nan 8.240 nan 0.000 0.479 10 Q N 0.192 119.847 119.800 -0.241 0.000 2.295 10 Q HA 0.531 4.865 4.340 -0.009 0.000 0.268 10 Q C -0.342 175.487 176.000 -0.284 0.000 1.010 10 Q CA -0.617 54.995 55.803 -0.319 0.000 0.856 10 Q CB 1.867 30.259 28.738 -0.576 0.000 1.349 10 Q HN 0.225 nan 8.270 nan 0.000 0.412 11 T N -0.258 114.267 114.554 -0.048 0.000 3.311 11 T HA 0.344 4.688 4.350 -0.009 0.000 0.239 11 T C 0.433 175.300 174.700 0.279 0.000 0.976 11 T CA -0.049 62.124 62.100 0.122 0.000 1.283 11 T CB 0.196 69.108 68.868 0.074 0.000 1.113 11 T HN 0.466 nan 8.240 nan 0.000 0.392 12 L N 2.019 123.350 121.223 0.181 0.000 2.325 12 L HA 0.615 4.949 4.340 -0.009 0.000 0.281 12 L C -0.750 176.223 176.870 0.172 0.000 1.004 12 L CA -0.681 54.266 54.840 0.178 0.000 0.823 12 L CB 1.936 44.058 42.059 0.104 0.000 1.236 12 L HN 0.357 nan 8.230 nan 0.000 0.415 13 M N 5.968 125.700 119.600 0.220 0.000 2.043 13 M HA 0.451 4.925 4.480 -0.009 0.000 0.322 13 M C -2.566 173.812 176.300 0.129 0.000 0.962 13 M CA -1.606 53.809 55.300 0.191 0.000 0.927 13 M CB 1.884 34.672 32.600 0.314 0.000 1.466 13 M HN 0.167 nan 8.290 nan 0.000 0.412 14 P HA 0.080 nan 4.420 nan 0.000 0.266 14 P C -1.325 176.010 177.300 0.059 0.000 1.195 14 P CA 0.235 63.366 63.100 0.052 0.000 0.768 14 P CB 0.398 32.118 31.700 0.034 0.000 0.838 15 L N 2.972 124.224 121.223 0.048 0.000 2.384 15 L HA 0.277 4.611 4.340 -0.009 0.000 0.261 15 L C 1.171 178.063 176.870 0.037 0.000 1.024 15 L CA -0.209 54.669 54.840 0.064 0.000 0.899 15 L CB 0.894 43.025 42.059 0.121 0.000 1.243 15 L HN 0.387 nan 8.230 nan 0.000 0.449 16 T N -3.432 111.134 114.554 0.020 0.000 3.086 16 T HA 0.167 4.512 4.350 -0.009 0.000 0.250 16 T C 0.637 175.338 174.700 0.002 0.000 1.074 16 T CA -0.314 61.788 62.100 0.004 0.000 0.988 16 T CB 0.138 69.003 68.868 -0.006 0.000 0.988 16 T HN 0.226 nan 8.240 nan 0.000 0.530 17 E N 2.374 122.574 120.200 -0.000 0.000 2.360 17 E HA 0.333 4.677 4.350 -0.009 0.000 0.269 17 E C -0.007 176.582 176.600 -0.018 0.000 1.022 17 E CA -0.013 56.378 56.400 -0.016 0.000 0.887 17 E CB 0.724 30.405 29.700 -0.031 0.000 0.990 17 E HN 0.324 nan 8.360 nan 0.000 0.426 18 R N 1.126 121.614 120.500 -0.021 0.000 2.750 18 R HA 0.594 4.929 4.340 -0.009 0.000 0.281 18 R C -0.763 175.516 176.300 -0.035 0.000 0.972 18 R CA -1.003 55.086 56.100 -0.018 0.000 0.912 18 R CB 1.816 32.114 30.300 -0.003 0.000 1.187 18 R HN 0.196 nan 8.270 nan 0.000 0.464 19 V N 2.054 121.942 119.914 -0.043 0.000 2.709 19 V HA 0.298 4.413 4.120 -0.009 0.000 0.308 19 V C -0.136 175.929 176.094 -0.047 0.000 1.062 19 V CA -1.041 61.229 62.300 -0.049 0.000 0.901 19 V CB 2.324 34.100 31.823 -0.078 0.000 1.003 19 V HN 0.602 nan 8.190 nan 0.000 0.425 20 N N 3.229 121.899 118.700 -0.051 0.000 2.602 20 N HA 0.096 4.831 4.740 -0.009 0.000 0.238 20 N C 0.996 176.442 175.510 -0.106 0.000 1.084 20 N CA -0.072 52.930 53.050 -0.080 0.000 0.952 20 N CB 1.631 40.075 38.487 -0.073 0.000 1.244 20 N HN 0.649 nan 8.380 nan 0.000 0.512 21 V N 2.143 121.974 119.914 -0.138 0.000 2.594 21 V HA -0.216 3.899 4.120 -0.009 0.000 0.253 21 V C 1.520 177.401 176.094 -0.355 0.000 1.069 21 V CA 1.452 63.656 62.300 -0.161 0.000 1.082 21 V CB -0.517 31.223 31.823 -0.138 0.000 0.680 21 V HN 0.421 nan 8.190 nan 0.000 0.469 22 Q N 1.244 120.744 119.800 -0.501 0.000 2.187 22 Q HA 0.338 4.672 4.340 -0.009 0.000 0.199 22 Q C 2.157 178.006 176.000 -0.252 0.000 0.957 22 Q CA 1.814 57.271 55.803 -0.576 0.000 0.857 22 Q CB -0.371 28.062 28.738 -0.507 0.000 0.929 22 Q HN 0.764 nan 8.270 nan 0.000 0.453 23 A N -0.575 122.136 122.820 -0.181 0.000 2.382 23 A HA 0.165 4.480 4.320 -0.009 0.000 0.228 23 A C -0.282 177.230 177.584 -0.119 0.000 1.217 23 A CA -0.050 51.899 52.037 -0.145 0.000 0.923 23 A CB 0.638 19.563 19.000 -0.126 0.000 0.979 23 A HN 0.073 nan 8.150 nan 0.000 0.515 24 D N -0.142 120.236 120.400 -0.037 0.000 2.753 24 D HA 0.343 4.977 4.640 -0.009 0.000 0.224 24 D C -0.718 175.678 176.300 0.160 0.000 1.213 24 D CA -0.104 53.940 54.000 0.073 0.000 0.833 24 D CB 1.959 42.784 40.800 0.041 0.000 1.607 24 D HN 0.194 nan 8.370 nan 0.000 0.463 25 S N -0.379 115.472 115.700 0.252 0.000 2.601 25 S HA 0.662 5.127 4.470 -0.009 0.000 0.271 25 S C 0.101 174.758 174.600 0.096 0.000 1.305 25 S CA -0.816 57.503 58.200 0.198 0.000 1.022 25 S CB 1.554 64.797 63.200 0.073 0.000 0.940 25 S HN 0.537 nan 8.310 nan 0.000 0.525 26 A N 2.565 125.444 122.820 0.098 0.000 2.328 26 A HA 0.498 4.813 4.320 -0.009 0.000 0.284 26 A C 0.568 178.149 177.584 -0.006 0.000 1.160 26 A CA -0.857 51.182 52.037 0.002 0.000 0.818 26 A CB 0.182 19.119 19.000 -0.105 0.000 1.087 26 A HN 0.862 nan 8.150 nan 0.000 0.504 27 R N 1.650 122.131 120.500 -0.032 0.000 2.637 27 R HA 0.271 4.605 4.340 -0.009 0.000 0.269 27 R C 0.801 177.082 176.300 -0.032 0.000 1.089 27 R CA -0.451 55.632 56.100 -0.028 0.000 1.177 27 R CB 0.441 30.723 30.300 -0.029 0.000 1.091 27 R HN 0.762 nan 8.270 nan 0.000 0.540 28 I N 1.397 121.956 120.570 -0.019 0.000 2.194 28 I HA -0.363 3.801 4.170 -0.009 0.000 0.246 28 I C 1.987 178.092 176.117 -0.021 0.000 1.093 28 I CA 1.495 62.787 61.300 -0.013 0.000 1.355 28 I CB -0.458 37.540 38.000 -0.005 0.000 1.046 28 I HN 0.674 nan 8.210 nan 0.000 0.413 29 N N 1.108 119.796 118.700 -0.020 0.000 2.521 29 N HA -0.159 4.576 4.740 -0.009 0.000 0.188 29 N C 1.325 176.815 175.510 -0.033 0.000 1.146 29 N CA 0.783 53.823 53.050 -0.017 0.000 0.893 29 N CB -0.139 38.343 38.487 -0.009 0.000 0.975 29 N HN 0.572 nan 8.380 nan 0.000 0.451 30 Q N -0.103 119.661 119.800 -0.060 0.000 2.378 30 Q HA 0.325 4.659 4.340 -0.009 0.000 0.216 30 Q C 0.231 176.138 176.000 -0.155 0.000 0.892 30 Q CA -0.064 55.683 55.803 -0.093 0.000 0.931 30 Q CB 0.993 29.671 28.738 -0.100 0.000 1.086 30 Q HN 0.385 nan 8.270 nan 0.000 0.528 31 I N 1.831 122.309 120.570 -0.154 0.000 2.529 31 I HA 0.093 4.257 4.170 -0.009 0.000 0.284 31 I C -0.129 175.921 176.117 -0.111 0.000 1.082 31 I CA -0.095 61.084 61.300 -0.202 0.000 1.406 31 I CB 0.699 38.621 38.000 -0.131 0.000 1.405 31 I HN 0.007 nan 8.210 nan 0.000 0.548 32 I N 5.786 126.277 120.570 -0.132 0.000 2.354 32 I HA 0.174 4.338 4.170 -0.009 0.000 0.292 32 I C -0.004 176.192 176.117 0.132 0.000 0.989 32 I CA -0.309 60.968 61.300 -0.039 0.000 1.188 32 I CB 1.044 38.889 38.000 -0.258 0.000 1.342 32 I HN 0.614 nan 8.210 nan 0.000 0.457 33 D N 5.189 125.701 120.400 0.187 0.000 2.811 33 D HA -0.213 4.421 4.640 -0.009 0.000 0.231 33 D C 1.251 177.648 176.300 0.162 0.000 1.157 33 D CA 1.523 55.667 54.000 0.240 0.000 0.716 33 D CB -1.019 40.041 40.800 0.435 0.000 1.077 33 D HN 1.140 nan 8.370 nan 0.000 0.428 34 G N -0.782 108.075 108.800 0.095 0.000 2.175 34 G HA2 -0.427 3.527 3.960 -0.009 0.000 0.265 34 G HA3 -0.427 3.527 3.960 -0.009 0.000 0.265 34 G C 1.089 176.008 174.900 0.031 0.000 0.979 34 G CA 1.110 46.245 45.100 0.059 0.000 0.663 34 G HN 1.208 nan 8.290 nan 0.000 0.533 35 C N -4.360 114.938 119.300 -0.004 0.000 4.095 35 C HA 0.690 5.145 4.460 -0.009 0.000 0.327 35 C C 0.384 175.248 174.990 -0.209 0.000 1.811 35 C CA -0.918 57.994 59.018 -0.177 0.000 1.785 35 C CB -0.915 26.643 27.740 -0.303 0.000 3.120 35 C HN 0.523 nan 8.230 nan 0.000 0.621 36 W N 0.886 122.170 121.300 -0.026 0.000 2.962 36 W HA 0.720 5.373 4.660 -0.011 0.000 0.341 36 W C -0.511 175.648 176.519 -0.599 0.000 1.155 36 W CA -0.843 56.359 57.345 -0.238 0.000 1.165 36 W CB 1.685 30.786 29.460 -0.598 0.000 1.435 36 W HN 0.137 nan 8.180 nan 0.000 0.546 37 V N -0.564 119.176 119.914 -0.290 0.000 2.962 37 V HA 0.956 5.070 4.120 -0.009 0.000 0.313 37 V C -0.528 175.451 176.094 -0.192 0.000 1.099 37 V CA -1.419 60.642 62.300 -0.398 0.000 0.971 37 V CB 0.976 32.496 31.823 -0.504 0.000 1.028 37 V HN 0.796 nan 8.190 nan 0.000 0.430 38 A N 2.664 125.413 122.820 -0.119 0.000 2.312 38 A HA 0.963 5.277 4.320 -0.009 0.000 0.328 38 A C -0.163 177.467 177.584 0.077 0.000 1.158 38 A CA -0.174 51.928 52.037 0.108 0.000 0.821 38 A CB 1.485 20.599 19.000 0.190 0.000 1.170 38 A HN 2.313 nan 8.150 nan 0.000 0.490 39 V N -0.543 119.442 119.914 0.118 0.000 2.789 39 V HA 0.999 5.113 4.120 -0.009 0.000 0.311 39 V C 0.183 176.312 176.094 0.058 0.000 1.073 39 V CA 0.251 62.583 62.300 0.052 0.000 0.921 39 V CB 0.835 32.670 31.823 0.020 0.000 1.009 39 V HN 2.708 nan 8.190 nan 0.000 0.426 40 G N 1.676 110.495 108.800 0.033 0.000 2.352 40 G HA2 0.196 4.150 3.960 -0.009 0.000 0.324 40 G HA3 0.196 4.150 3.960 -0.009 0.000 0.324 40 G C -0.143 174.778 174.900 0.034 0.000 1.249 40 G CA -0.088 45.036 45.100 0.041 0.000 1.053 40 G HN 1.801 nan 8.290 nan 0.000 0.492 41 T N 0.302 114.878 114.554 0.036 0.000 2.946 41 T HA 0.312 4.656 4.350 -0.009 0.000 0.311 41 T C 1.572 176.266 174.700 -0.009 0.000 1.063 41 T CA 1.085 63.193 62.100 0.013 0.000 1.139 41 T CB 0.036 68.910 68.868 0.011 0.000 0.994 41 T HN 1.338 nan 8.240 nan 0.000 0.547 42 N N 2.942 121.628 118.700 -0.024 0.000 2.276 42 N HA 0.074 4.808 4.740 -0.009 0.000 0.212 42 N C -0.139 175.325 175.510 -0.077 0.000 1.127 42 N CA -0.327 52.702 53.050 -0.036 0.000 0.834 42 N CB 0.087 38.562 38.487 -0.020 0.000 1.014 42 N HN 0.362 nan 8.380 nan 0.000 0.491 43 K N 1.461 121.781 120.400 -0.134 0.000 2.485 43 K HA 0.043 4.357 4.320 -0.009 0.000 0.277 43 K C -1.417 175.020 176.600 -0.271 0.000 0.990 43 K CA -1.098 55.044 56.287 -0.242 0.000 0.994 43 K CB 0.562 32.795 32.500 -0.446 0.000 0.906 43 K HN 0.021 nan 8.250 nan 0.000 0.488 44 P HA -0.165 nan 4.420 nan 0.000 0.215 44 P C 0.782 178.024 177.300 -0.096 0.000 1.153 44 P CA 1.570 64.610 63.100 -0.100 0.000 0.853 44 P CB -0.006 31.681 31.700 -0.022 0.000 0.788 45 H N -1.859 117.211 119.070 -0.001 0.000 2.559 45 H HA 0.302 4.852 4.556 -0.010 0.000 0.273 45 H C 1.615 176.926 175.328 -0.028 0.000 1.000 45 H CA 0.663 56.704 56.048 -0.011 0.000 1.195 45 H CB -1.091 28.668 29.762 -0.005 0.000 1.368 45 H HN 0.001 nan 8.280 nan 0.000 0.592 46 A N 1.340 124.032 122.820 -0.214 0.000 1.877 46 A HA 0.110 4.424 4.320 -0.009 0.000 0.216 46 A C 0.921 178.449 177.584 -0.093 0.000 1.186 46 A CA 1.231 53.222 52.037 -0.076 0.000 0.620 46 A CB -0.116 18.817 19.000 -0.112 0.000 0.822 46 A HN 0.419 nan 8.150 nan 0.000 0.443 47 I N -0.723 119.749 120.570 -0.163 0.000 2.512 47 I HA 0.322 4.487 4.170 -0.009 0.000 0.287 47 I C -1.321 174.680 176.117 -0.192 0.000 1.069 47 I CA -0.351 60.733 61.300 -0.359 0.000 1.056 47 I CB 2.044 39.824 38.000 -0.367 0.000 1.229 47 I HN 0.281 nan 8.210 nan 0.000 0.429 48 Q N 4.666 124.349 119.800 -0.194 0.000 2.359 48 Q HA 0.480 4.814 4.340 -0.009 0.000 0.274 48 Q C -0.855 175.153 176.000 0.013 0.000 1.074 48 Q CA -1.019 54.765 55.803 -0.033 0.000 0.810 48 Q CB 3.419 32.162 28.738 0.009 0.000 1.342 48 Q HN 0.489 nan 8.270 nan 0.000 0.427 49 R N 1.590 122.145 120.500 0.093 0.000 2.347 49 R HA 0.071 4.405 4.340 -0.009 0.000 0.304 49 R C -0.913 175.367 176.300 -0.033 0.000 1.072 49 R CA 0.040 56.166 56.100 0.042 0.000 0.980 49 R CB 0.542 30.861 30.300 0.032 0.000 0.986 49 R HN 0.489 nan 8.270 nan 0.000 0.448 50 D N 4.999 125.322 120.400 -0.127 0.000 2.454 50 D HA 0.094 4.728 4.640 -0.009 0.000 0.225 50 D C -0.132 176.099 176.300 -0.115 0.000 1.081 50 D CA -0.416 53.557 54.000 -0.044 0.000 0.864 50 D CB 0.442 41.239 40.800 -0.006 0.000 1.040 50 D HN 0.525 nan 8.370 nan 0.000 0.517 51 F N 0.849 120.816 119.950 0.030 0.000 2.780 51 F HA -0.010 4.512 4.527 -0.009 0.000 0.299 51 F C 2.547 178.361 175.800 0.024 0.000 1.146 51 F CA 0.488 58.504 58.000 0.027 0.000 1.428 51 F CB 0.111 39.127 39.000 0.027 0.000 1.115 51 F HN 0.348 nan 8.300 nan 0.000 0.583 52 T N -3.362 111.294 114.554 0.170 0.000 3.081 52 T HA 0.039 4.383 4.350 -0.009 0.000 0.255 52 T C 0.692 175.429 174.700 0.062 0.000 1.113 52 T CA 0.256 62.419 62.100 0.105 0.000 1.082 52 T CB -0.173 68.742 68.868 0.079 0.000 0.939 52 T HN 0.035 nan 8.240 nan 0.000 0.506 53 N N 1.206 119.937 118.700 0.053 0.000 2.664 53 N HA 0.353 5.087 4.740 -0.009 0.000 0.257 53 N C -1.180 174.411 175.510 0.136 0.000 1.108 53 N CA -0.559 52.528 53.050 0.062 0.000 0.822 53 N CB 0.625 39.079 38.487 -0.056 0.000 1.199 53 N HN 0.348 nan 8.380 nan 0.000 0.529 54 L N 1.784 123.069 121.223 0.103 0.000 2.399 54 L HA 0.544 4.879 4.340 -0.009 0.000 0.266 54 L C -0.337 176.499 176.870 -0.056 0.000 1.114 54 L CA -0.755 54.092 54.840 0.012 0.000 0.804 54 L CB 0.721 42.770 42.059 -0.017 0.000 1.146 54 L HN 0.340 nan 8.230 nan 0.000 0.451 55 F N 1.950 121.663 119.950 -0.394 0.000 2.539 55 F HA 0.263 4.784 4.527 -0.010 0.000 0.318 55 F C 0.170 175.752 175.800 -0.364 0.000 1.135 55 F CA -0.869 56.725 58.000 -0.677 0.000 0.915 55 F CB 1.128 39.369 39.000 -1.265 0.000 1.176 55 F HN 0.645 nan 8.300 nan 0.000 0.440 56 D N 4.459 124.210 120.400 -1.082 0.000 2.772 56 D HA -0.168 4.466 4.640 -0.009 0.000 0.233 56 D C 1.033 177.149 176.300 -0.307 0.000 1.143 56 D CA 1.888 55.484 54.000 -0.674 0.000 0.700 56 D CB -1.098 39.334 40.800 -0.614 0.000 1.076 56 D HN 1.497 nan 8.370 nan 0.000 0.430 57 G N -0.277 108.377 108.800 -0.243 0.000 2.168 57 G HA2 -0.372 3.582 3.960 -0.009 0.000 0.257 57 G HA3 -0.372 3.582 3.960 -0.009 0.000 0.257 57 G C 0.277 175.127 174.900 -0.083 0.000 0.997 57 G CA 0.890 45.916 45.100 -0.124 0.000 0.708 57 G HN 0.741 nan 8.290 nan 0.000 0.520 58 K N 0.117 120.452 120.400 -0.108 0.000 2.422 58 K HA 0.592 4.906 4.320 -0.009 0.000 0.251 58 K C -2.805 173.710 176.600 -0.143 0.000 0.933 58 K CA -2.466 53.770 56.287 -0.085 0.000 0.798 58 K CB 2.286 34.760 32.500 -0.043 0.000 1.238 58 K HN -0.085 nan 8.250 nan 0.000 0.428 59 P HA -0.027 nan 4.420 nan 0.000 0.268 59 P C -0.802 176.281 177.300 -0.361 0.000 1.205 59 P CA -0.046 62.841 63.100 -0.355 0.000 0.771 59 P CB 0.951 32.173 31.700 -0.796 0.000 0.858 60 S N 2.331 117.872 115.700 -0.265 0.000 2.666 60 S HA 0.468 4.932 4.470 -0.009 0.000 0.279 60 S C -0.810 173.567 174.600 -0.373 0.000 1.149 60 S CA -0.460 57.557 58.200 -0.304 0.000 1.020 60 S CB 0.270 63.550 63.200 0.133 0.000 1.127 60 S HN 0.327 nan 8.310 nan 0.000 0.537 61 Y N -0.166 120.194 120.300 0.099 0.000 2.328 61 Y HA 0.521 5.065 4.550 -0.010 0.000 0.336 61 Y C 0.500 176.323 175.900 -0.128 0.000 0.960 61 Y CA -0.910 57.124 58.100 -0.110 0.000 1.134 61 Y CB 1.212 39.525 38.460 -0.244 0.000 1.166 61 Y HN 0.584 nan 8.280 nan 0.000 0.464 62 R N 3.972 124.419 120.500 -0.087 0.000 2.229 62 R HA 0.460 4.795 4.340 -0.009 0.000 0.328 62 R C -1.825 174.327 176.300 -0.247 0.000 1.009 62 R CA -0.403 55.667 56.100 -0.049 0.000 0.864 62 R CB 0.405 30.695 30.300 -0.017 0.000 1.085 62 R HN 0.574 nan 8.270 nan 0.000 0.453 63 F N 2.323 122.229 119.950 -0.072 0.000 2.443 63 F HA 0.370 4.892 4.527 -0.009 0.000 0.335 63 F C 0.159 175.861 175.800 -0.165 0.000 1.104 63 F CA -0.492 57.426 58.000 -0.137 0.000 1.013 63 F CB 1.882 40.767 39.000 -0.193 0.000 1.136 63 F HN 0.496 nan 8.300 nan 0.000 0.470 64 E N 4.051 124.293 120.200 0.069 0.000 2.321 64 E HA 0.493 4.838 4.350 -0.009 0.000 0.281 64 E C -2.150 174.522 176.600 0.119 0.000 0.910 64 E CA -0.550 55.876 56.400 0.044 0.000 0.770 64 E CB 1.591 31.328 29.700 0.061 0.000 1.225 64 E HN 0.662 nan 8.360 nan 0.000 0.417 65 L N 4.588 125.843 121.223 0.055 0.000 2.372 65 L HA 0.491 4.826 4.340 -0.009 0.000 0.274 65 L C -0.049 176.851 176.870 0.050 0.000 0.988 65 L CA -0.828 54.068 54.840 0.094 0.000 0.833 65 L CB 1.669 43.768 42.059 0.066 0.000 1.236 65 L HN 0.484 nan 8.230 nan 0.000 0.410 66 K N 0.400 120.840 120.400 0.067 0.000 2.117 66 K HA 0.150 4.464 4.320 -0.009 0.000 0.240 66 K C 1.055 177.666 176.600 0.018 0.000 1.031 66 K CA -0.359 55.923 56.287 -0.008 0.000 0.909 66 K CB 1.087 33.545 32.500 -0.070 0.000 1.097 66 K HN 0.434 nan 8.250 nan 0.000 0.492 67 T N 1.007 115.561 114.554 -0.000 0.000 2.849 67 T HA -0.125 4.220 4.350 -0.009 0.000 0.270 67 T C 1.169 175.882 174.700 0.022 0.000 1.066 67 T CA 1.615 63.720 62.100 0.008 0.000 1.130 67 T CB -0.091 68.776 68.868 -0.003 0.000 0.864 67 T HN 0.627 nan 8.240 nan 0.000 0.481 68 E N 0.107 120.325 120.200 0.030 0.000 2.419 68 E HA 0.058 4.403 4.350 -0.009 0.000 0.190 68 E C 0.270 176.903 176.600 0.056 0.000 1.040 68 E CA 0.037 56.460 56.400 0.039 0.000 0.900 68 E CB -0.125 29.596 29.700 0.035 0.000 1.054 68 E HN 0.415 nan 8.360 nan 0.000 0.462 69 D N 1.044 121.485 120.400 0.069 0.000 2.325 69 D HA 0.037 4.671 4.640 -0.009 0.000 0.225 69 D C -0.432 175.909 176.300 0.069 0.000 1.096 69 D CA -0.037 54.013 54.000 0.082 0.000 0.844 69 D CB -0.152 40.719 40.800 0.118 0.000 0.925 69 D HN 0.053 nan 8.370 nan 0.000 0.513 70 N N 0.493 119.228 118.700 0.060 0.000 2.421 70 N HA 0.004 4.738 4.740 -0.009 0.000 0.260 70 N C 1.055 176.599 175.510 0.057 0.000 1.173 70 N CA 0.192 53.279 53.050 0.062 0.000 0.960 70 N CB 0.708 39.226 38.487 0.052 0.000 1.273 70 N HN 0.001 nan 8.380 nan 0.000 0.497 71 T N -0.912 113.679 114.554 0.062 0.000 3.086 71 T HA 0.260 4.604 4.350 -0.009 0.000 0.250 71 T C 0.582 175.316 174.700 0.057 0.000 1.074 71 T CA 0.096 62.228 62.100 0.052 0.000 0.988 71 T CB -0.040 68.855 68.868 0.045 0.000 0.988 71 T HN 0.147 nan 8.240 nan 0.000 0.530 72 L N 1.382 122.649 121.223 0.072 0.000 2.303 72 L HA 0.615 4.949 4.340 -0.009 0.000 0.266 72 L C -0.082 176.833 176.870 0.075 0.000 1.011 72 L CA -1.397 53.491 54.840 0.079 0.000 0.818 72 L CB 1.951 44.078 42.059 0.113 0.000 1.326 72 L HN 0.287 nan 8.230 nan 0.000 0.435 73 E N 0.165 120.408 120.200 0.071 0.000 2.242 73 E HA 0.541 4.885 4.350 -0.009 0.000 0.275 73 E C -0.100 176.549 176.600 0.082 0.000 1.002 73 E CA -0.772 55.665 56.400 0.062 0.000 0.841 73 E CB 1.628 31.354 29.700 0.043 0.000 1.109 73 E HN 0.642 nan 8.360 nan 0.000 0.394 74 G N 0.798 109.645 108.800 0.077 0.000 2.516 74 G HA2 -0.060 3.894 3.960 -0.009 0.000 0.276 74 G HA3 -0.060 3.894 3.960 -0.009 0.000 0.276 74 G C -0.243 174.736 174.900 0.132 0.000 1.390 74 G CA -0.507 44.658 45.100 0.108 0.000 1.050 74 G HN 0.756 nan 8.290 nan 0.000 0.519 75 Y N -0.094 120.232 120.300 0.043 0.000 2.523 75 Y HA 0.480 5.025 4.550 -0.008 0.000 0.279 75 Y C 1.336 177.259 175.900 0.037 0.000 1.139 75 Y CA 0.556 58.681 58.100 0.042 0.000 1.296 75 Y CB 0.099 38.584 38.460 0.042 0.000 1.045 75 Y HN 0.510 nan 8.280 nan 0.000 0.538 76 A N 0.451 123.333 122.820 0.103 0.000 2.355 76 A HA 0.558 4.873 4.320 -0.009 0.000 0.324 76 A C -0.640 176.955 177.584 0.018 0.000 1.117 76 A CA -0.974 51.092 52.037 0.048 0.000 0.785 76 A CB 0.682 19.740 19.000 0.097 0.000 1.254 76 A HN 0.140 nan 8.150 nan 0.000 0.453 77 K N 0.621 121.021 120.400 0.000 0.000 2.524 77 K HA 0.370 4.684 4.320 -0.009 0.000 0.279 77 K C 1.351 177.960 176.600 0.014 0.000 0.993 77 K CA 1.780 58.068 56.287 0.002 0.000 1.030 77 K CB 0.019 32.518 32.500 -0.001 0.000 0.891 77 K HN 1.674 nan 8.250 nan 0.000 0.488 78 G N 1.539 110.347 108.800 0.014 0.000 2.347 78 G HA2 -0.327 3.627 3.960 -0.009 0.000 0.247 78 G HA3 -0.327 3.627 3.960 -0.009 0.000 0.247 78 G C -0.042 174.872 174.900 0.024 0.000 1.037 78 G CA 0.158 45.268 45.100 0.018 0.000 0.622 78 G HN 0.595 nan 8.290 nan 0.000 0.521 79 E N 1.338 121.557 120.200 0.031 0.000 2.373 79 E HA 0.518 4.863 4.350 -0.009 0.000 0.263 79 E C 0.747 177.373 176.600 0.043 0.000 1.073 79 E CA 0.571 56.995 56.400 0.039 0.000 0.894 79 E CB 0.864 30.595 29.700 0.052 0.000 1.008 79 E HN 0.546 nan 8.360 nan 0.000 0.420 80 T N -0.959 113.621 114.554 0.043 0.000 2.804 80 T HA 0.684 5.028 4.350 -0.009 0.000 0.290 80 T C -1.049 173.682 174.700 0.052 0.000 1.099 80 T CA -1.143 60.987 62.100 0.050 0.000 1.011 80 T CB 1.817 70.711 68.868 0.044 0.000 1.291 80 T HN 0.559 nan 8.240 nan 0.000 0.523 81 K N -0.655 119.786 120.400 0.067 0.000 2.578 81 K HA 0.674 4.989 4.320 -0.009 0.000 0.269 81 K C -0.742 175.924 176.600 0.110 0.000 0.941 81 K CA -1.220 55.109 56.287 0.070 0.000 0.847 81 K CB 1.532 34.075 32.500 0.072 0.000 1.397 81 K HN 0.972 nan 8.250 nan 0.000 0.422 82 G N 1.386 110.256 108.800 0.116 0.000 2.432 82 G HA2 0.659 4.614 3.960 -0.009 0.000 0.331 82 G HA3 0.659 4.614 3.960 -0.009 0.000 0.331 82 G C -1.368 173.662 174.900 0.216 0.000 1.170 82 G CA -0.851 44.331 45.100 0.138 0.000 0.943 82 G HN 0.573 nan 8.290 nan 0.000 0.483 83 R N 0.140 120.746 120.500 0.177 0.000 2.584 83 R HA 0.617 4.951 4.340 -0.009 0.000 0.276 83 R C -1.714 174.656 176.300 0.118 0.000 1.046 83 R CA -0.699 55.505 56.100 0.174 0.000 0.906 83 R CB 2.014 32.386 30.300 0.121 0.000 1.215 83 R HN 0.903 nan 8.270 nan 0.000 0.449 84 A N 4.066 126.962 122.820 0.127 0.000 2.667 84 A HA 0.393 4.707 4.320 -0.009 0.000 0.291 84 A C -1.352 176.357 177.584 0.209 0.000 1.123 84 A CA -0.658 51.484 52.037 0.176 0.000 0.832 84 A CB 0.898 20.024 19.000 0.210 0.000 1.396 84 A HN 0.794 nan 8.150 nan 0.000 0.401 85 E N 0.723 121.032 120.200 0.181 0.000 2.433 85 E HA 0.702 5.046 4.350 -0.009 0.000 0.273 85 E C -1.522 175.291 176.600 0.355 0.000 0.950 85 E CA -0.826 55.650 56.400 0.127 0.000 0.796 85 E CB 1.785 31.465 29.700 -0.033 0.000 1.330 85 E HN 0.390 nan 8.360 nan 0.000 0.455 86 F N 0.939 120.897 119.950 0.013 0.000 2.480 86 F HA 0.442 4.963 4.527 -0.010 0.000 0.329 86 F C 0.241 176.046 175.800 0.007 0.000 1.091 86 F CA -1.184 56.761 58.000 -0.091 0.000 0.972 86 F CB 2.001 40.636 39.000 -0.608 0.000 1.150 86 F HN 0.213 nan 8.300 nan 0.000 0.467 87 S N 2.887 118.825 115.700 0.397 0.000 2.473 87 S HA 0.282 4.746 4.470 -0.009 0.000 0.307 87 S C 0.124 175.136 174.600 0.686 0.000 1.094 87 S CA -0.299 58.178 58.200 0.463 0.000 1.070 87 S CB 0.529 63.931 63.200 0.337 0.000 1.019 87 S HN 0.534 nan 8.310 nan 0.000 0.480 88 Y N 3.383 123.967 120.300 0.475 0.000 2.546 88 Y HA 0.299 4.844 4.550 -0.008 0.000 0.287 88 Y C 0.791 176.753 175.900 0.103 0.000 1.158 88 Y CA -0.258 57.942 58.100 0.166 0.000 1.307 88 Y CB 0.075 38.511 38.460 -0.041 0.000 1.036 88 Y HN 0.709 nan 8.280 nan 0.000 0.532 89 C N 2.353 121.777 119.300 0.206 0.000 2.319 89 C HA 0.641 5.095 4.460 -0.009 0.000 0.323 89 C C -1.345 173.654 174.990 0.014 0.000 1.277 89 C CA -0.489 58.473 59.018 -0.093 0.000 1.517 89 C CB -1.347 26.260 27.740 -0.222 0.000 2.206 89 C HN 0.407 nan 8.230 nan 0.000 0.486 90 Y N 3.011 123.276 120.300 -0.058 0.000 2.662 90 Y HA 0.719 5.263 4.550 -0.009 0.000 0.334 90 Y C -0.625 175.288 175.900 0.022 0.000 1.185 90 Y CA -0.703 57.400 58.100 0.005 0.000 1.074 90 Y CB 0.300 38.749 38.460 -0.018 0.000 1.330 90 Y HN 0.817 nan 8.280 nan 0.000 0.458 91 A N 1.187 124.162 122.820 0.258 0.000 2.311 91 A HA 0.909 5.223 4.320 -0.009 0.000 0.334 91 A C -0.132 177.635 177.584 0.306 0.000 1.139 91 A CA -0.096 52.073 52.037 0.221 0.000 0.830 91 A CB 0.972 20.205 19.000 0.388 0.000 1.234 91 A HN 1.272 nan 8.150 nan 0.000 0.483 92 T N -2.334 112.349 114.554 0.216 0.000 2.926 92 T HA 0.494 4.838 4.350 -0.009 0.000 0.289 92 T C 1.172 175.968 174.700 0.160 0.000 1.054 92 T CA 0.162 62.367 62.100 0.175 0.000 1.015 92 T CB 1.049 69.992 68.868 0.124 0.000 1.167 92 T HN 1.228 nan 8.240 nan 0.000 0.526 93 S N 0.153 115.892 115.700 0.065 0.000 2.400 93 S HA -0.166 4.299 4.470 -0.009 0.000 0.232 93 S C 1.316 175.950 174.600 0.056 0.000 1.025 93 S CA 1.318 59.529 58.200 0.018 0.000 0.993 93 S CB -0.857 62.308 63.200 -0.059 0.000 0.808 93 S HN 0.733 nan 8.310 nan 0.000 0.478 94 D N 2.070 122.487 120.400 0.029 0.000 2.182 94 D HA -0.089 4.545 4.640 -0.009 0.000 0.201 94 D C 1.394 177.676 176.300 -0.030 0.000 0.986 94 D CA 1.151 55.151 54.000 -0.000 0.000 0.847 94 D CB -0.474 40.319 40.800 -0.011 0.000 0.942 94 D HN 0.458 nan 8.370 nan 0.000 0.467 95 D N -0.727 119.642 120.400 -0.052 0.000 2.264 95 D HA -0.097 4.537 4.640 -0.009 0.000 0.208 95 D C 1.209 177.260 176.300 -0.415 0.000 0.966 95 D CA 0.551 54.411 54.000 -0.233 0.000 0.864 95 D CB -0.057 40.554 40.800 -0.315 0.000 0.933 95 D HN 0.318 nan 8.370 nan 0.000 0.499 96 F N 0.456 120.358 119.950 -0.081 0.000 2.678 96 F HA 0.177 4.698 4.527 -0.009 0.000 0.305 96 F C 1.056 176.808 175.800 -0.080 0.000 1.090 96 F CA -0.499 57.440 58.000 -0.102 0.000 1.272 96 F CB 0.326 39.224 39.000 -0.171 0.000 1.060 96 F HN -0.386 nan 8.300 nan 0.000 0.576 97 K N 0.668 121.101 120.400 0.055 0.000 2.484 97 K HA 0.286 4.601 4.320 -0.009 0.000 0.280 97 K C 1.270 177.879 176.600 0.016 0.000 1.013 97 K CA 1.151 57.452 56.287 0.024 0.000 1.029 97 K CB 0.156 32.657 32.500 0.001 0.000 0.902 97 K HN 0.414 nan 8.250 nan 0.000 0.481 98 G N 3.058 111.869 108.800 0.020 0.000 2.217 98 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.246 98 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.246 98 G C 0.019 174.936 174.900 0.028 0.000 0.990 98 G CA 0.104 45.214 45.100 0.017 0.000 0.627 98 G HN 0.499 nan 8.290 nan 0.000 0.522 99 L N 1.190 122.442 121.223 0.049 0.000 2.399 99 L HA 0.541 4.875 4.340 -0.009 0.000 0.265 99 L C -1.582 175.329 176.870 0.068 0.000 1.089 99 L CA -2.204 52.675 54.840 0.065 0.000 0.802 99 L CB 0.713 42.831 42.059 0.097 0.000 1.180 99 L HN -0.099 nan 8.230 nan 0.000 0.454 100 P HA 0.042 nan 4.420 nan 0.000 0.269 100 P C 0.042 177.382 177.300 0.066 0.000 1.209 100 P CA -0.122 63.010 63.100 0.054 0.000 0.776 100 P CB 0.804 32.534 31.700 0.050 0.000 0.876 101 A N 2.804 125.653 122.820 0.049 0.000 2.024 101 A HA -0.203 4.112 4.320 -0.009 0.000 0.220 101 A C 1.709 179.327 177.584 0.058 0.000 1.164 101 A CA 1.903 53.971 52.037 0.051 0.000 0.643 101 A CB -1.032 17.988 19.000 0.032 0.000 0.806 101 A HN 0.710 nan 8.150 nan 0.000 0.451 102 D N -0.081 120.347 120.400 0.047 0.000 2.348 102 D HA -0.069 4.565 4.640 -0.009 0.000 0.216 102 D C 1.614 177.942 176.300 0.047 0.000 0.970 102 D CA 1.189 55.210 54.000 0.035 0.000 0.889 102 D CB -0.603 40.215 40.800 0.029 0.000 0.912 102 D HN 0.253 nan 8.370 nan 0.000 0.524 103 V N 0.280 120.246 119.914 0.087 0.000 2.270 103 V HA -0.249 3.866 4.120 -0.009 0.000 0.245 103 V C 2.341 178.497 176.094 0.104 0.000 1.043 103 V CA 1.539 63.915 62.300 0.127 0.000 1.014 103 V CB -0.963 30.967 31.823 0.179 0.000 0.645 103 V HN 0.160 nan 8.190 nan 0.000 0.447 104 Y N 1.041 121.267 120.300 -0.122 0.000 2.200 104 Y HA -0.237 4.308 4.550 -0.010 0.000 0.290 104 Y C 2.629 178.362 175.900 -0.278 0.000 1.137 104 Y CA 1.788 59.593 58.100 -0.492 0.000 1.163 104 Y CB -0.394 37.611 38.460 -0.760 0.000 0.988 104 Y HN 0.326 nan 8.280 nan 0.000 0.518 105 Q N 0.121 119.805 119.800 -0.193 0.000 2.096 105 Q HA -0.224 4.110 4.340 -0.009 0.000 0.204 105 Q C 2.125 178.007 176.000 -0.197 0.000 0.982 105 Q CA 2.093 57.762 55.803 -0.223 0.000 0.850 105 Q CB -0.198 28.495 28.738 -0.075 0.000 0.901 105 Q HN 0.458 nan 8.270 nan 0.000 0.422 106 K N 0.102 120.443 120.400 -0.098 0.000 2.217 106 K HA -0.017 4.297 4.320 -0.009 0.000 0.202 106 K C 2.019 178.590 176.600 -0.048 0.000 1.051 106 K CA 0.819 57.081 56.287 -0.042 0.000 0.952 106 K CB -0.017 32.494 32.500 0.018 0.000 0.736 106 K HN 0.133 nan 8.250 nan 0.000 0.453 107 A N 1.502 124.275 122.820 -0.078 0.000 1.930 107 A HA -0.194 4.120 4.320 -0.009 0.000 0.217 107 A C 2.006 179.506 177.584 -0.140 0.000 1.175 107 A CA 1.165 53.190 52.037 -0.020 0.000 0.627 107 A CB -0.287 18.770 19.000 0.095 0.000 0.815 107 A HN 0.267 nan 8.150 nan 0.000 0.443 108 Q N -0.530 119.072 119.800 -0.329 0.000 2.079 108 Q HA -0.087 4.247 4.340 -0.009 0.000 0.200 108 Q C 2.031 177.931 176.000 -0.167 0.000 0.974 108 Q CA 1.475 57.086 55.803 -0.321 0.000 0.840 108 Q CB -0.303 28.159 28.738 -0.461 0.000 0.898 108 Q HN 0.736 nan 8.270 nan 0.000 0.430 109 I N 0.787 121.286 120.570 -0.118 0.000 2.286 109 I HA -0.218 3.946 4.170 -0.009 0.000 0.248 109 I C 2.304 178.445 176.117 0.041 0.000 1.115 109 I CA 1.532 62.815 61.300 -0.028 0.000 1.392 109 I CB -0.326 37.673 38.000 -0.001 0.000 1.065 109 I HN 0.298 nan 8.210 nan 0.000 0.418 110 T N -2.684 111.871 114.554 0.001 0.000 3.129 110 T HA 0.099 4.444 4.350 -0.009 0.000 0.251 110 T C 0.798 175.397 174.700 -0.169 0.000 1.117 110 T CA -0.232 61.809 62.100 -0.098 0.000 1.034 110 T CB -0.159 68.615 68.868 -0.157 0.000 0.968 110 T HN 0.277 nan 8.240 nan 0.000 0.526 111 K N 1.071 121.405 120.400 -0.110 0.000 3.117 111 K HA -0.141 4.173 4.320 -0.009 0.000 0.269 111 K C 0.329 176.890 176.600 -0.066 0.000 1.098 111 K CA 0.989 57.202 56.287 -0.122 0.000 0.785 111 K CB -2.515 29.899 32.500 -0.145 0.000 1.242 111 K HN 0.738 nan 8.250 nan 0.000 0.491 112 T N -4.094 110.471 114.554 0.020 0.000 3.252 112 T HA 0.249 4.593 4.350 -0.009 0.000 0.286 112 T C 1.319 176.244 174.700 0.376 0.000 1.013 112 T CA -0.029 62.184 62.100 0.189 0.000 0.914 112 T CB 0.603 69.504 68.868 0.056 0.000 1.131 112 T HN -0.017 nan 8.240 nan 0.000 0.529 113 V N 1.744 121.825 119.914 0.278 0.000 2.324 113 V HA -0.204 3.910 4.120 -0.009 0.000 0.250 113 V C 2.428 178.865 176.094 0.571 0.000 1.060 113 V CA 2.100 64.661 62.300 0.434 0.000 1.042 113 V CB -1.028 30.930 31.823 0.224 0.000 0.650 113 V HN 0.875 nan 8.190 nan 0.000 0.450 114 Y N 0.418 120.814 120.300 0.159 0.000 2.680 114 Y HA -0.063 4.482 4.550 -0.009 0.000 0.303 114 Y C 2.128 178.035 175.900 0.011 0.000 1.166 114 Y CA 0.765 58.894 58.100 0.050 0.000 1.344 114 Y CB -2.015 36.386 38.460 -0.097 0.000 1.002 114 Y HN 0.521 nan 8.280 nan 0.000 0.537 115 H N -0.080 119.056 119.070 0.110 0.000 2.495 115 H HA -0.030 4.520 4.556 -0.010 0.000 0.287 115 H C 1.240 176.395 175.328 -0.287 0.000 1.033 115 H CA 1.664 57.594 56.048 -0.198 0.000 1.307 115 H CB -0.206 29.448 29.762 -0.181 0.000 1.401 115 H HN 0.458 nan 8.280 nan 0.000 0.555 116 H N -1.060 117.957 119.070 -0.088 0.000 2.551 116 H HA 0.244 4.795 4.556 -0.009 0.000 0.271 116 H C 0.839 175.998 175.328 -0.283 0.000 0.984 116 H CA 0.498 56.377 56.048 -0.282 0.000 1.164 116 H CB 0.464 29.927 29.762 -0.498 0.000 1.437 116 H HN 0.384 nan 8.280 nan 0.000 0.550 117 G N 0.953 109.684 108.800 -0.116 0.000 2.552 117 G HA2 0.377 4.331 3.960 -0.009 0.000 0.324 117 G HA3 0.377 4.331 3.960 -0.009 0.000 0.324 117 G C -0.204 174.534 174.900 -0.270 0.000 1.217 117 G CA -0.761 44.230 45.100 -0.181 0.000 0.989 117 G HN 0.120 nan 8.290 nan 0.000 0.490 118 K N -2.009 118.180 120.400 -0.352 0.000 2.117 118 K HA 0.667 4.982 4.320 -0.009 0.000 0.240 118 K C 0.962 177.349 176.600 -0.355 0.000 1.031 118 K CA 0.317 56.402 56.287 -0.337 0.000 0.909 118 K CB 0.946 33.221 32.500 -0.375 0.000 1.097 118 K HN 1.610 nan 8.250 nan 0.000 0.492 119 G N -1.864 106.808 108.800 -0.213 0.000 2.195 119 G HA2 -0.118 3.836 3.960 -0.009 0.000 0.224 119 G HA3 -0.118 3.836 3.960 -0.009 0.000 0.224 119 G C 0.047 175.065 174.900 0.197 0.000 0.990 119 G CA -0.055 45.035 45.100 -0.017 0.000 0.639 119 G HN 0.991 nan 8.290 nan 0.000 0.514 120 A N -0.390 122.470 122.820 0.068 0.000 2.325 120 A HA 0.808 5.122 4.320 -0.009 0.000 0.333 120 A C 0.732 178.386 177.584 0.118 0.000 1.155 120 A CA 0.169 52.275 52.037 0.115 0.000 0.814 120 A CB 0.971 19.939 19.000 -0.052 0.000 1.206 120 A HN 1.896 nan 8.150 nan 0.000 0.482 121 C N 0.418 119.827 119.300 0.181 0.000 2.358 121 C HA 0.900 5.355 4.460 -0.009 0.000 0.354 121 C C -2.688 172.334 174.990 0.054 0.000 1.183 121 C CA -2.077 57.046 59.018 0.175 0.000 2.150 121 C CB 0.968 28.920 27.740 0.354 0.000 2.361 121 C HN 0.611 nan 8.230 nan 0.000 0.535 122 P HA 0.248 nan 4.420 nan 0.000 0.276 122 P C -0.646 176.670 177.300 0.027 0.000 1.261 122 P CA -0.182 62.923 63.100 0.010 0.000 0.800 122 P CB 0.393 32.115 31.700 0.037 0.000 1.066 123 Q N 0.506 120.302 119.800 -0.006 0.000 2.349 123 Q HA 0.131 4.465 4.340 -0.009 0.000 0.287 123 Q C 1.404 177.525 176.000 0.203 0.000 1.044 123 Q CA 1.539 57.390 55.803 0.079 0.000 0.918 123 Q CB -0.257 28.527 28.738 0.077 0.000 1.242 123 Q HN 0.879 nan 8.270 nan 0.000 0.405 124 G N 2.087 111.089 108.800 0.336 0.000 2.233 124 G HA2 -0.317 3.637 3.960 -0.009 0.000 0.270 124 G HA3 -0.317 3.637 3.960 -0.009 0.000 0.270 124 G C 0.318 175.395 174.900 0.294 0.000 1.011 124 G CA 0.830 46.117 45.100 0.313 0.000 0.762 124 G HN 0.724 nan 8.290 nan 0.000 0.511 125 S N -1.258 114.669 115.700 0.377 0.000 2.681 125 S HA 0.778 5.242 4.470 -0.009 0.000 0.270 125 S C 0.195 174.993 174.600 0.330 0.000 1.209 125 S CA 0.097 58.484 58.200 0.312 0.000 0.988 125 S CB 2.054 65.425 63.200 0.284 0.000 1.006 125 S HN 0.609 nan 8.310 nan 0.000 0.558 126 S N 1.217 117.032 115.700 0.192 0.000 2.449 126 S HA 0.655 5.120 4.470 -0.009 0.000 0.310 126 S C -0.537 174.096 174.600 0.055 0.000 1.096 126 S CA -0.887 57.361 58.200 0.080 0.000 1.095 126 S CB 0.524 63.803 63.200 0.130 0.000 1.007 126 S HN 0.541 nan 8.310 nan 0.000 0.474 127 R N 1.760 122.206 120.500 -0.089 0.000 2.740 127 R HA 0.483 4.818 4.340 -0.009 0.000 0.273 127 R C -1.650 174.481 176.300 -0.281 0.000 0.998 127 R CA -0.769 55.238 56.100 -0.155 0.000 0.900 127 R CB 1.650 31.872 30.300 -0.129 0.000 1.223 127 R HN 0.528 nan 8.270 nan 0.000 0.466 128 D N 1.485 121.713 120.400 -0.288 0.000 2.256 128 D HA 0.431 5.065 4.640 -0.009 0.000 0.246 128 D C -0.692 175.422 176.300 -0.310 0.000 1.042 128 D CA -0.056 53.877 54.000 -0.111 0.000 0.841 128 D CB 1.502 42.315 40.800 0.021 0.000 1.223 128 D HN 0.246 nan 8.370 nan 0.000 0.470 129 Y N 0.133 120.518 120.300 0.142 0.000 2.576 129 Y HA 0.477 5.020 4.550 -0.012 0.000 0.346 129 Y C 0.213 176.201 175.900 0.146 0.000 1.018 129 Y CA -0.918 57.260 58.100 0.130 0.000 1.050 129 Y CB 2.302 41.037 38.460 0.460 0.000 1.280 129 Y HN 0.196 nan 8.280 nan 0.000 0.474 130 E N 1.985 122.312 120.200 0.211 0.000 2.354 130 E HA 0.585 4.930 4.350 -0.009 0.000 0.283 130 E C -2.048 174.759 176.600 0.345 0.000 0.938 130 E CA -0.659 55.881 56.400 0.234 0.000 0.777 130 E CB 1.996 31.757 29.700 0.101 0.000 1.222 130 E HN 0.486 nan 8.360 nan 0.000 0.423 131 F N -0.058 120.068 119.950 0.294 0.000 2.741 131 F HA 0.728 5.249 4.527 -0.011 0.000 0.311 131 F C -1.599 174.408 175.800 0.344 0.000 1.149 131 F CA -0.728 57.510 58.000 0.395 0.000 0.930 131 F CB 1.443 40.805 39.000 0.603 0.000 1.312 131 F HN 0.181 nan 8.300 nan 0.000 0.450 132 S N 1.110 116.965 115.700 0.259 0.000 2.542 132 S HA 0.828 5.293 4.470 -0.009 0.000 0.293 132 S C -1.512 173.323 174.600 0.393 0.000 1.089 132 S CA -0.795 57.427 58.200 0.036 0.000 0.961 132 S CB 2.007 64.853 63.200 -0.591 0.000 1.062 132 S HN 0.923 nan 8.310 nan 0.000 0.483 133 V N 2.729 122.836 119.914 0.323 0.000 2.925 133 V HA 0.668 4.783 4.120 -0.009 0.000 0.311 133 V C -2.212 173.789 176.094 -0.154 0.000 1.104 133 V CA -0.645 61.746 62.300 0.151 0.000 0.954 133 V CB 2.074 33.891 31.823 -0.010 0.000 1.022 133 V HN 0.917 nan 8.190 nan 0.000 0.427 134 Y N 6.658 126.582 120.300 -0.626 0.000 2.338 134 Y HA 0.637 5.182 4.550 -0.010 0.000 0.328 134 Y C -0.580 175.076 175.900 -0.407 0.000 0.965 134 Y CA -0.944 56.663 58.100 -0.821 0.000 1.208 134 Y CB 1.357 38.883 38.460 -1.555 0.000 1.132 134 Y HN 0.509 nan 8.280 nan 0.000 0.469 135 I N 9.396 129.688 120.570 -0.462 0.000 2.306 135 I HA 0.267 4.432 4.170 -0.009 0.000 0.288 135 I C -2.326 173.583 176.117 -0.347 0.000 1.036 135 I CA -2.634 58.495 61.300 -0.285 0.000 1.221 135 I CB 0.828 38.668 38.000 -0.267 0.000 1.385 135 I HN 0.467 nan 8.210 nan 0.000 0.472 136 P HA 0.128 nan 4.420 nan 0.000 0.272 136 P C 0.583 177.833 177.300 -0.084 0.000 1.223 136 P CA -0.180 62.857 63.100 -0.104 0.000 0.784 136 P CB 1.015 32.755 31.700 0.066 0.000 0.923 137 S N 0.756 116.410 115.700 -0.076 0.000 2.500 137 S HA -0.101 4.363 4.470 -0.009 0.000 0.239 137 S C 1.749 176.353 174.600 0.007 0.000 0.989 137 S CA 1.461 59.638 58.200 -0.039 0.000 0.951 137 S CB -0.703 62.475 63.200 -0.036 0.000 0.759 137 S HN 0.692 nan 8.310 nan 0.000 0.523 138 S N 0.606 116.312 115.700 0.011 0.000 2.496 138 S HA 0.145 4.610 4.470 -0.009 0.000 0.224 138 S C 0.518 175.129 174.600 0.018 0.000 0.996 138 S CA -0.277 57.932 58.200 0.015 0.000 0.927 138 S CB -0.398 62.811 63.200 0.014 0.000 0.774 138 S HN 0.326 nan 8.310 nan 0.000 0.524 139 L N 3.805 125.053 121.223 0.042 0.000 2.462 139 L HA 0.276 4.610 4.340 -0.009 0.000 0.272 139 L C 0.068 176.935 176.870 -0.005 0.000 1.166 139 L CA 0.092 54.960 54.840 0.046 0.000 0.880 139 L CB 0.148 42.271 42.059 0.107 0.000 1.142 139 L HN 0.138 nan 8.230 nan 0.000 0.473 140 D N 2.363 122.697 120.400 -0.109 0.000 2.455 140 D HA -0.064 4.570 4.640 -0.009 0.000 0.241 140 D C 1.100 177.061 176.300 -0.565 0.000 1.138 140 D CA 0.744 54.614 54.000 -0.217 0.000 0.877 140 D CB 1.334 42.041 40.800 -0.156 0.000 1.187 140 D HN 0.753 nan 8.370 nan 0.000 0.451 141 S N 3.206 118.487 115.700 -0.699 0.000 2.469 141 S HA -0.125 4.339 4.470 -0.009 0.000 0.238 141 S C 0.904 175.002 174.600 -0.837 0.000 0.998 141 S CA 0.520 57.921 58.200 -1.331 0.000 0.957 141 S CB 0.015 62.874 63.200 -0.567 0.000 0.764 141 S HN 0.502 nan 8.310 nan 0.000 0.514 142 N N 2.222 120.660 118.700 -0.437 0.000 2.279 142 N HA 0.202 4.936 4.740 -0.009 0.000 0.226 142 N C 0.250 175.668 175.510 -0.152 0.000 1.126 142 N CA 0.167 53.077 53.050 -0.232 0.000 0.846 142 N CB 1.035 39.439 38.487 -0.139 0.000 1.050 142 N HN 0.546 nan 8.380 nan 0.000 0.502 143 V N -1.176 118.624 119.914 -0.189 0.000 3.096 143 V HA 0.281 4.395 4.120 -0.009 0.000 0.306 143 V C 0.804 176.945 176.094 0.078 0.000 1.088 143 V CA -0.511 61.767 62.300 -0.037 0.000 1.129 143 V CB 1.383 33.209 31.823 0.005 0.000 1.014 143 V HN 0.078 nan 8.190 nan 0.000 0.486 144 S N 1.788 117.555 115.700 0.111 0.000 2.542 144 S HA 0.572 5.036 4.470 -0.009 0.000 0.245 144 S C -0.455 174.244 174.600 0.165 0.000 1.325 144 S CA 0.111 58.395 58.200 0.140 0.000 1.176 144 S CB 0.146 63.383 63.200 0.062 0.000 1.045 144 S HN 1.412 nan 8.310 nan 0.000 0.481 145 T N 4.365 119.086 114.554 0.279 0.000 2.923 145 T HA 0.573 4.917 4.350 -0.009 0.000 0.311 145 T C -1.298 173.573 174.700 0.286 0.000 1.183 145 T CA -0.536 61.733 62.100 0.282 0.000 1.020 145 T CB 0.877 69.972 68.868 0.378 0.000 1.165 145 T HN 0.518 nan 8.240 nan 0.000 0.482 146 I N 5.715 126.411 120.570 0.210 0.000 2.321 146 I HA 0.341 4.505 4.170 -0.009 0.000 0.291 146 I C 0.560 176.760 176.117 0.138 0.000 0.998 146 I CA -0.738 60.614 61.300 0.086 0.000 1.227 146 I CB 1.278 39.356 38.000 0.131 0.000 1.368 146 I HN 0.778 nan 8.210 nan 0.000 0.466 147 F N 4.596 124.532 119.950 -0.024 0.000 2.721 147 F HA 0.736 5.257 4.527 -0.009 0.000 0.301 147 F C 0.499 176.163 175.800 -0.227 0.000 1.096 147 F CA -0.435 57.510 58.000 -0.093 0.000 1.308 147 F CB 0.203 39.017 39.000 -0.310 0.000 1.086 147 F HN 0.292 nan 8.300 nan 0.000 0.587 148 A N 1.512 124.032 122.820 -0.500 0.000 2.540 148 A HA 0.662 4.977 4.320 -0.009 0.000 0.297 148 A C -1.342 175.879 177.584 -0.605 0.000 1.056 148 A CA -0.626 50.959 52.037 -0.754 0.000 0.700 148 A CB 1.114 19.479 19.000 -1.059 0.000 1.280 148 A HN 0.477 nan 8.150 nan 0.000 0.398 149 Q N 1.458 120.768 119.800 -0.816 0.000 2.435 149 Q HA 0.584 4.919 4.340 -0.009 0.000 0.282 149 Q C -1.854 173.853 176.000 -0.489 0.000 1.020 149 Q CA -0.806 54.801 55.803 -0.326 0.000 0.820 149 Q CB 1.694 30.354 28.738 -0.131 0.000 1.436 149 Q HN 0.749 nan 8.270 nan 0.000 0.395 150 W N 2.568 123.777 121.300 -0.151 0.000 2.318 150 W HA 0.327 4.986 4.660 -0.002 0.000 0.315 150 W C -0.238 176.231 176.519 -0.083 0.000 1.033 150 W CA -0.496 56.812 57.345 -0.062 0.000 1.275 150 W CB 1.467 31.020 29.460 0.154 0.000 1.250 150 W HN 0.655 nan 8.180 nan 0.000 0.421 151 H N 1.418 120.352 119.070 -0.228 0.000 2.472 151 H HA 0.374 4.925 4.556 -0.009 0.000 0.335 151 H C 0.274 175.543 175.328 -0.099 0.000 1.136 151 H CA 0.168 56.043 56.048 -0.289 0.000 1.264 151 H CB 1.766 31.104 29.762 -0.708 0.000 1.486 151 H HN 0.542 nan 8.280 nan 0.000 0.517 152 G N 2.059 110.797 108.800 -0.103 0.000 2.580 152 G HA2 0.386 4.340 3.960 -0.009 0.000 0.278 152 G HA3 0.386 4.340 3.960 -0.009 0.000 0.278 152 G C -0.382 174.672 174.900 0.256 0.000 1.212 152 G CA -0.632 44.520 45.100 0.086 0.000 0.939 152 G HN 0.633 nan 8.290 nan 0.000 0.513 153 M N 1.563 121.193 119.600 0.049 0.000 1.960 153 M HA 0.227 4.702 4.480 -0.009 0.000 0.271 153 M C -2.587 173.682 176.300 -0.052 0.000 0.862 153 M CA -1.347 53.991 55.300 0.064 0.000 0.854 153 M CB 2.313 34.832 32.600 -0.136 0.000 1.575 153 M HN 0.198 nan 8.290 nan 0.000 0.375 154 P HA -0.056 nan 4.420 nan 0.000 0.269 154 P C -0.826 176.360 177.300 -0.190 0.000 1.211 154 P CA 0.119 63.147 63.100 -0.119 0.000 0.781 154 P CB 0.526 32.172 31.700 -0.091 0.000 0.877 155 D N 3.060 123.289 120.400 -0.285 0.000 2.416 155 D HA 0.015 4.650 4.640 -0.009 0.000 0.240 155 D C 1.254 177.337 176.300 -0.362 0.000 1.250 155 D CA -0.005 53.788 54.000 -0.345 0.000 0.967 155 D CB 0.331 40.837 40.800 -0.490 0.000 1.059 155 D HN 0.144 nan 8.370 nan 0.000 0.512 156 R N 0.626 120.910 120.500 -0.360 0.000 2.241 156 R HA -0.072 4.262 4.340 -0.009 0.000 0.224 156 R C 1.603 177.435 176.300 -0.779 0.000 1.101 156 R CA 0.783 56.588 56.100 -0.492 0.000 0.995 156 R CB -0.551 29.492 30.300 -0.428 0.000 0.870 156 R HN 0.404 nan 8.270 nan 0.000 0.463 157 T N -2.839 111.363 114.554 -0.586 0.000 3.085 157 T HA 0.201 4.545 4.350 -0.009 0.000 0.264 157 T C 0.425 174.990 174.700 -0.225 0.000 1.019 157 T CA -0.477 61.308 62.100 -0.525 0.000 0.910 157 T CB 0.030 68.716 68.868 -0.303 0.000 1.059 157 T HN -0.083 nan 8.240 nan 0.000 0.542 158 L N 3.885 124.939 121.223 -0.283 0.000 2.278 158 L HA 0.669 5.003 4.340 -0.009 0.000 0.287 158 L C -0.188 176.602 176.870 -0.133 0.000 1.072 158 L CA -0.647 54.052 54.840 -0.235 0.000 0.819 158 L CB 0.877 42.655 42.059 -0.469 0.000 1.176 158 L HN 0.295 nan 8.230 nan 0.000 0.435 159 V N 2.455 122.382 119.914 0.022 0.000 3.155 159 V HA 0.670 4.785 4.120 -0.009 0.000 0.313 159 V C -0.928 175.249 176.094 0.138 0.000 1.162 159 V CA -0.869 61.519 62.300 0.147 0.000 1.048 159 V CB 1.775 33.834 31.823 0.393 0.000 1.092 159 V HN 0.848 nan 8.190 nan 0.000 0.447 160 Q N 1.398 121.295 119.800 0.162 0.000 2.325 160 Q HA 0.541 4.875 4.340 -0.009 0.000 0.270 160 Q C -0.164 175.774 176.000 -0.104 0.000 1.020 160 Q CA -0.378 55.447 55.803 0.036 0.000 0.785 160 Q CB 1.830 30.571 28.738 0.005 0.000 1.259 160 Q HN 1.169 nan 8.270 nan 0.000 0.452 161 T N 0.957 115.338 114.554 -0.290 0.000 2.802 161 T HA 0.227 4.571 4.350 -0.009 0.000 0.305 161 T C -1.856 172.434 174.700 -0.682 0.000 1.053 161 T CA -1.179 60.422 62.100 -0.832 0.000 1.058 161 T CB 0.570 69.120 68.868 -0.531 0.000 0.988 161 T HN 0.461 nan 8.240 nan 0.000 0.539 162 P HA -0.045 nan 4.420 nan 0.000 0.223 162 P C 1.251 178.382 177.300 -0.281 0.000 1.144 162 P CA 1.015 63.816 63.100 -0.498 0.000 0.783 162 P CB 0.018 31.436 31.700 -0.470 0.000 0.771 163 Q N -2.182 117.463 119.800 -0.258 0.000 2.360 163 Q HA 0.209 4.543 4.340 -0.009 0.000 0.202 163 Q C 1.280 177.214 176.000 -0.111 0.000 0.915 163 Q CA 0.636 56.349 55.803 -0.148 0.000 0.943 163 Q CB 0.057 28.725 28.738 -0.116 0.000 1.064 163 Q HN 0.235 nan 8.270 nan 0.000 0.511 164 G N 0.882 109.604 108.800 -0.130 0.000 2.213 164 G HA2 -0.205 3.749 3.960 -0.009 0.000 0.226 164 G HA3 -0.205 3.749 3.960 -0.009 0.000 0.226 164 G C -0.121 174.748 174.900 -0.050 0.000 0.992 164 G CA -0.370 44.685 45.100 -0.076 0.000 0.632 164 G HN 0.258 nan 8.290 nan 0.000 0.511 165 E N 0.365 120.530 120.200 -0.060 0.000 2.360 165 E HA 0.509 4.853 4.350 -0.009 0.000 0.269 165 E C 0.360 176.963 176.600 0.005 0.000 1.022 165 E CA -0.143 56.248 56.400 -0.016 0.000 0.887 165 E CB 1.543 31.236 29.700 -0.011 0.000 0.990 165 E HN 0.262 nan 8.360 nan 0.000 0.426 166 V N 4.903 124.848 119.914 0.050 0.000 2.394 166 V HA 0.328 4.443 4.120 -0.009 0.000 0.282 166 V C -0.017 176.148 176.094 0.119 0.000 1.031 166 V CA -0.508 61.838 62.300 0.076 0.000 0.881 166 V CB 0.940 32.824 31.823 0.101 0.000 0.982 166 V HN 0.447 nan 8.190 nan 0.000 0.451 167 K N 3.818 124.290 120.400 0.120 0.000 2.468 167 K HA 0.411 4.725 4.320 -0.009 0.000 0.252 167 K C -0.758 175.917 176.600 0.124 0.000 0.932 167 K CA -0.834 55.540 56.287 0.144 0.000 0.794 167 K CB 2.791 35.384 32.500 0.155 0.000 1.241 167 K HN 0.541 nan 8.250 nan 0.000 0.428 168 K N 4.879 125.362 120.400 0.139 0.000 2.250 168 K HA 0.268 4.582 4.320 -0.009 0.000 0.280 168 K C -0.298 176.353 176.600 0.086 0.000 1.098 168 K CA -0.301 56.039 56.287 0.089 0.000 0.916 168 K CB 0.211 32.806 32.500 0.158 0.000 1.209 168 K HN 0.487 nan 8.250 nan 0.000 0.461 169 L N 2.899 124.170 121.223 0.081 0.000 2.456 169 L HA 0.242 4.576 4.340 -0.009 0.000 0.257 169 L C 1.146 178.051 176.870 0.059 0.000 1.162 169 L CA -0.685 54.213 54.840 0.096 0.000 0.808 169 L CB 1.058 43.209 42.059 0.154 0.000 1.136 169 L HN 0.709 nan 8.230 nan 0.000 0.466 170 T N -2.126 112.465 114.554 0.062 0.000 2.788 170 T HA 0.199 4.543 4.350 -0.009 0.000 0.280 170 T C 1.213 175.945 174.700 0.053 0.000 0.984 170 T CA -0.853 61.272 62.100 0.041 0.000 0.972 170 T CB 1.204 70.098 68.868 0.043 0.000 1.039 170 T HN 0.247 nan 8.240 nan 0.000 0.530 171 V N 1.167 121.102 119.914 0.035 0.000 2.295 171 V HA -0.152 3.962 4.120 -0.009 0.000 0.246 171 V C 2.553 178.700 176.094 0.088 0.000 1.049 171 V CA 2.148 64.479 62.300 0.051 0.000 1.024 171 V CB -0.863 30.984 31.823 0.041 0.000 0.648 171 V HN 0.858 nan 8.190 nan 0.000 0.447 172 D N -0.118 120.318 120.400 0.061 0.000 2.123 172 D HA -0.170 4.465 4.640 -0.009 0.000 0.196 172 D C 2.222 178.545 176.300 0.038 0.000 0.992 172 D CA 1.362 55.389 54.000 0.045 0.000 0.833 172 D CB -0.204 40.616 40.800 0.032 0.000 0.954 172 D HN 0.579 nan 8.370 nan 0.000 0.455 173 E N -0.474 119.755 120.200 0.049 0.000 2.106 173 E HA -0.142 4.203 4.350 -0.009 0.000 0.192 173 E C 1.875 178.484 176.600 0.014 0.000 0.984 173 E CA 0.346 56.763 56.400 0.028 0.000 0.806 173 E CB -0.163 29.566 29.700 0.049 0.000 0.750 173 E HN 0.242 nan 8.360 nan 0.000 0.458 174 F N 1.033 120.945 119.950 -0.062 0.000 2.186 174 F HA -0.165 4.356 4.527 -0.009 0.000 0.299 174 F C 2.071 177.823 175.800 -0.081 0.000 1.090 174 F CA 0.820 58.771 58.000 -0.082 0.000 1.307 174 F CB -0.052 38.894 39.000 -0.089 0.000 1.019 174 F HN -0.213 nan 8.300 nan 0.000 0.489 175 V N 0.548 120.488 119.914 0.042 0.000 2.332 175 V HA -0.280 3.834 4.120 -0.009 0.000 0.248 175 V C 2.408 178.414 176.094 -0.146 0.000 1.055 175 V CA 2.134 64.412 62.300 -0.037 0.000 1.038 175 V CB -0.629 31.202 31.823 0.015 0.000 0.651 175 V HN 0.297 nan 8.190 nan 0.000 0.450 176 E N -0.221 119.899 120.200 -0.132 0.000 2.077 176 E HA -0.213 4.131 4.350 -0.009 0.000 0.193 176 E C 2.139 178.586 176.600 -0.255 0.000 0.989 176 E CA 1.144 57.452 56.400 -0.152 0.000 0.800 176 E CB -0.480 29.157 29.700 -0.106 0.000 0.746 176 E HN 0.475 nan 8.360 nan 0.000 0.452 177 L N 1.843 122.846 121.223 -0.366 0.000 2.046 177 L HA -0.139 4.196 4.340 -0.009 0.000 0.208 177 L C 2.142 178.683 176.870 -0.548 0.000 1.077 177 L CA 1.767 56.280 54.840 -0.545 0.000 0.747 177 L CB -0.398 41.230 42.059 -0.718 0.000 0.896 177 L HN -0.018 nan 8.230 nan 0.000 0.432 178 E N 0.045 119.920 120.200 -0.541 0.000 2.333 178 E HA -0.235 4.109 4.350 -0.009 0.000 0.198 178 E C 2.005 178.411 176.600 -0.324 0.000 1.007 178 E CA 0.792 56.940 56.400 -0.420 0.000 0.845 178 E CB 0.050 29.552 29.700 -0.332 0.000 0.766 178 E HN 0.578 nan 8.360 nan 0.000 0.507 179 K N -0.658 119.571 120.400 -0.284 0.000 2.148 179 K HA -0.087 4.227 4.320 -0.009 0.000 0.204 179 K C 1.891 178.324 176.600 -0.278 0.000 1.050 179 K CA 1.665 57.810 56.287 -0.237 0.000 0.942 179 K CB 0.079 32.481 32.500 -0.164 0.000 0.724 179 K HN 0.160 nan 8.250 nan 0.000 0.446 180 T N -3.441 110.935 114.554 -0.297 0.000 3.003 180 T HA 0.108 4.453 4.350 -0.009 0.000 0.261 180 T C 0.473 174.992 174.700 -0.302 0.000 1.003 180 T CA -0.396 61.544 62.100 -0.266 0.000 0.917 180 T CB 0.588 69.331 68.868 -0.208 0.000 1.084 180 T HN -0.212 nan 8.240 nan 0.000 0.522 181 T N 2.274 116.584 114.554 -0.406 0.000 2.812 181 T HA 0.552 4.896 4.350 -0.009 0.000 0.282 181 T C -1.692 172.745 174.700 -0.439 0.000 0.990 181 T CA -0.527 61.278 62.100 -0.493 0.000 0.960 181 T CB 1.270 69.625 68.868 -0.855 0.000 0.948 181 T HN 0.274 nan 8.240 nan 0.000 0.438 182 F N 4.098 123.808 119.950 -0.400 0.000 2.371 182 F HA 0.567 5.089 4.527 -0.009 0.000 0.363 182 F C -0.959 174.725 175.800 -0.194 0.000 1.122 182 F CA -1.363 56.498 58.000 -0.232 0.000 1.129 182 F CB 0.149 39.072 39.000 -0.128 0.000 1.173 182 F HN 0.491 nan 8.300 nan 0.000 0.489 183 F N 5.684 125.456 119.950 -0.296 0.000 2.411 183 F HA 0.333 4.855 4.527 -0.009 0.000 0.355 183 F C 0.265 175.980 175.800 -0.141 0.000 1.117 183 F CA -0.496 57.448 58.000 -0.094 0.000 1.139 183 F CB 0.888 39.855 39.000 -0.055 0.000 1.120 183 F HN 0.248 nan 8.300 nan 0.000 0.493 184 K N 5.943 126.518 120.400 0.291 0.000 2.299 184 K HA 0.284 4.598 4.320 -0.009 0.000 0.268 184 K C 0.133 176.852 176.600 0.198 0.000 1.075 184 K CA -0.518 55.890 56.287 0.203 0.000 0.936 184 K CB 1.221 33.837 32.500 0.192 0.000 1.228 184 K HN 0.678 nan 8.250 nan 0.000 0.454 185 K N 0.714 121.186 120.400 0.120 0.000 3.238 185 K HA -0.328 3.986 4.320 -0.009 0.000 0.187 185 K C 1.037 177.700 176.600 0.104 0.000 0.809 185 K CA 2.093 58.432 56.287 0.088 0.000 0.511 185 K CB -0.999 31.552 32.500 0.084 0.000 0.762 185 K HN 0.785 nan 8.250 nan 0.000 0.754 186 N N 1.410 120.183 118.700 0.121 0.000 2.322 186 N HA 0.109 4.843 4.740 -0.009 0.000 0.181 186 N C -0.076 175.589 175.510 0.259 0.000 1.088 186 N CA 0.804 53.922 53.050 0.113 0.000 0.885 186 N CB 0.500 39.024 38.487 0.061 0.000 1.013 186 N HN 0.409 nan 8.380 nan 0.000 0.472 187 A N 0.579 123.580 122.820 0.301 0.000 2.301 187 A HA 0.684 4.999 4.320 -0.009 0.000 0.298 187 A C 0.474 178.270 177.584 0.354 0.000 1.185 187 A CA -0.353 51.856 52.037 0.287 0.000 0.830 187 A CB 0.504 19.612 19.000 0.180 0.000 1.112 187 A HN 0.276 nan 8.150 nan 0.000 0.508 188 G N 1.160 110.056 108.800 0.160 0.000 2.377 188 G HA2 0.549 4.504 3.960 -0.009 0.000 0.299 188 G HA3 0.549 4.504 3.960 -0.009 0.000 0.299 188 G C -0.647 174.106 174.900 -0.245 0.000 1.150 188 G CA -0.190 44.756 45.100 -0.256 0.000 0.847 188 G HN 0.838 nan 8.290 nan 0.000 0.501 189 H N -0.680 118.316 119.070 -0.124 0.000 2.894 189 H HA 0.367 4.918 4.556 -0.010 0.000 0.368 189 H C -0.219 175.075 175.328 -0.056 0.000 1.181 189 H CA -0.774 55.260 56.048 -0.023 0.000 1.146 189 H CB 1.823 31.615 29.762 0.051 0.000 1.839 189 H HN 0.610 nan 8.280 nan 0.000 0.557 190 E N 1.750 121.999 120.200 0.082 0.000 2.392 190 E HA 0.029 4.373 4.350 -0.009 0.000 0.264 190 E C -0.611 175.988 176.600 -0.002 0.000 1.024 190 E CA -0.479 55.927 56.400 0.010 0.000 0.903 190 E CB 0.548 30.254 29.700 0.010 0.000 0.963 190 E HN 0.326 nan 8.360 nan 0.000 0.432 191 K N 3.524 123.890 120.400 -0.057 0.000 2.285 191 K HA 0.212 4.526 4.320 -0.009 0.000 0.286 191 K C -0.918 175.672 176.600 -0.017 0.000 1.072 191 K CA -0.416 55.818 56.287 -0.089 0.000 0.913 191 K CB 1.357 33.683 32.500 -0.290 0.000 1.067 191 K HN 0.300 nan 8.250 nan 0.000 0.479 192 V N 3.499 123.420 119.914 0.010 0.000 2.513 192 V HA 0.170 4.285 4.120 -0.009 0.000 0.299 192 V C 0.187 176.355 176.094 0.123 0.000 1.035 192 V CA -1.080 61.248 62.300 0.047 0.000 0.889 192 V CB 1.954 33.760 31.823 -0.029 0.000 0.988 192 V HN 0.407 nan 8.190 nan 0.000 0.440 193 V N 6.002 125.976 119.914 0.099 0.000 2.439 193 V HA 0.225 4.339 4.120 -0.009 0.000 0.271 193 V C 0.853 176.914 176.094 -0.054 0.000 1.040 193 V CA -0.504 61.795 62.300 -0.002 0.000 1.002 193 V CB 0.235 32.046 31.823 -0.020 0.000 1.000 193 V HN 0.719 nan 8.190 nan 0.000 0.477 194 R N 5.081 125.524 120.500 -0.095 0.000 2.570 194 R HA 0.368 4.703 4.340 -0.009 0.000 0.277 194 R C -0.602 175.652 176.300 -0.075 0.000 1.039 194 R CA 0.069 56.118 56.100 -0.085 0.000 1.065 194 R CB 0.371 30.614 30.300 -0.095 0.000 0.964 194 R HN 0.568 nan 8.270 nan 0.000 0.428 195 L N 2.312 123.500 121.223 -0.058 0.000 2.381 195 L HA 0.287 4.621 4.340 -0.009 0.000 0.268 195 L C 0.217 177.062 176.870 -0.042 0.000 0.997 195 L CA -1.179 53.633 54.840 -0.048 0.000 0.818 195 L CB 1.985 44.020 42.059 -0.039 0.000 1.310 195 L HN 0.620 nan 8.230 nan 0.000 0.416 196 D N 0.881 121.258 120.400 -0.038 0.000 2.447 196 D HA 0.085 4.720 4.640 -0.009 0.000 0.265 196 D C 0.873 177.157 176.300 -0.027 0.000 1.250 196 D CA -0.595 53.385 54.000 -0.033 0.000 1.046 196 D CB 0.590 41.371 40.800 -0.031 0.000 1.095 196 D HN 0.586 nan 8.370 nan 0.000 0.555 197 K N -1.177 119.209 120.400 -0.023 0.000 2.152 197 K HA -0.198 4.116 4.320 -0.009 0.000 0.206 197 K C 1.453 178.042 176.600 -0.019 0.000 1.048 197 K CA 1.086 57.361 56.287 -0.020 0.000 0.933 197 K CB -0.290 32.199 32.500 -0.017 0.000 0.721 197 K HN 0.215 nan 8.250 nan 0.000 0.447 198 Q N 0.078 119.866 119.800 -0.019 0.000 2.435 198 Q HA 0.034 4.368 4.340 -0.009 0.000 0.207 198 Q C 1.257 177.246 176.000 -0.019 0.000 0.956 198 Q CA 1.178 56.971 55.803 -0.018 0.000 0.917 198 Q CB 0.611 29.338 28.738 -0.018 0.000 0.997 198 Q HN 0.750 nan 8.270 nan 0.000 0.497 199 G N 1.608 110.395 108.800 -0.021 0.000 2.175 199 G HA2 -0.240 3.714 3.960 -0.009 0.000 0.244 199 G HA3 -0.240 3.714 3.960 -0.009 0.000 0.244 199 G C 0.140 175.026 174.900 -0.025 0.000 0.982 199 G CA 0.217 45.304 45.100 -0.022 0.000 0.641 199 G HN 0.360 nan 8.290 nan 0.000 0.527 200 N N 1.555 120.239 118.700 -0.027 0.000 2.499 200 N HA 0.384 5.118 4.740 -0.009 0.000 0.281 200 N C -2.320 173.167 175.510 -0.038 0.000 1.098 200 N CA -1.363 51.669 53.050 -0.029 0.000 0.979 200 N CB 1.718 40.189 38.487 -0.027 0.000 1.121 200 N HN 0.164 nan 8.380 nan 0.000 0.466 201 P HA 0.036 nan 4.420 nan 0.000 0.268 201 P C 0.058 177.318 177.300 -0.067 0.000 1.204 201 P CA 0.204 63.268 63.100 -0.060 0.000 0.768 201 P CB 0.786 32.448 31.700 -0.063 0.000 0.842 202 M N 2.706 122.258 119.600 -0.080 0.000 2.157 202 M HA 0.194 4.669 4.480 -0.009 0.000 0.304 202 M C 0.746 176.988 176.300 -0.096 0.000 1.171 202 M CA 0.657 55.909 55.300 -0.079 0.000 1.157 202 M CB 0.268 32.820 32.600 -0.080 0.000 1.403 202 M HN 0.238 nan 8.290 nan 0.000 0.473 203 K N 0.548 120.899 120.400 -0.081 0.000 2.535 203 K HA 0.236 4.550 4.320 -0.009 0.000 0.251 203 K C -1.387 175.173 176.600 -0.066 0.000 0.942 203 K CA -0.893 55.344 56.287 -0.082 0.000 0.798 203 K CB 1.632 34.095 32.500 -0.062 0.000 1.267 203 K HN 0.615 nan 8.250 nan 0.000 0.434 204 D N 1.431 121.789 120.400 -0.069 0.000 2.325 204 D HA -0.047 4.587 4.640 -0.009 0.000 0.262 204 D C 1.026 177.306 176.300 -0.032 0.000 1.263 204 D CA -0.197 53.777 54.000 -0.044 0.000 1.020 204 D CB 0.479 41.258 40.800 -0.036 0.000 1.117 204 D HN 0.522 nan 8.370 nan 0.000 0.545 205 K N -1.013 119.374 120.400 -0.021 0.000 2.147 205 K HA -0.107 4.208 4.320 -0.009 0.000 0.205 205 K C 0.821 177.411 176.600 -0.016 0.000 1.049 205 K CA 1.019 57.297 56.287 -0.017 0.000 0.936 205 K CB -0.370 32.124 32.500 -0.011 0.000 0.722 205 K HN 0.174 nan 8.250 nan 0.000 0.446 206 N N 0.475 119.165 118.700 -0.017 0.000 2.322 206 N HA 0.040 4.774 4.740 -0.009 0.000 0.194 206 N C 0.678 176.176 175.510 -0.020 0.000 1.126 206 N CA 0.923 53.965 53.050 -0.015 0.000 0.845 206 N CB 1.056 39.537 38.487 -0.009 0.000 0.976 206 N HN 0.604 nan 8.380 nan 0.000 0.475 207 G N 0.656 109.438 108.800 -0.029 0.000 2.179 207 G HA2 -0.290 3.664 3.960 -0.009 0.000 0.260 207 G HA3 -0.290 3.664 3.960 -0.009 0.000 0.260 207 G C 0.244 175.115 174.900 -0.048 0.000 0.977 207 G CA 0.238 45.317 45.100 -0.035 0.000 0.641 207 G HN 0.234 nan 8.290 nan 0.000 0.533 208 K N 1.118 121.487 120.400 -0.052 0.000 2.126 208 K HA 0.573 4.887 4.320 -0.009 0.000 0.257 208 K C -2.113 174.397 176.600 -0.150 0.000 1.007 208 K CA -1.984 54.258 56.287 -0.074 0.000 0.928 208 K CB 0.450 32.927 32.500 -0.038 0.000 1.013 208 K HN 0.080 nan 8.250 nan 0.000 0.473 209 P HA 0.030 nan 4.420 nan 0.000 0.269 209 P C -0.932 176.051 177.300 -0.530 0.000 1.215 209 P CA -0.348 62.508 63.100 -0.406 0.000 0.780 209 P CB 0.564 31.938 31.700 -0.544 0.000 0.898 210 V N 3.565 123.245 119.914 -0.390 0.000 2.383 210 V HA 0.210 4.324 4.120 -0.009 0.000 0.275 210 V C -0.235 175.678 176.094 -0.302 0.000 1.036 210 V CA -0.189 61.953 62.300 -0.264 0.000 0.889 210 V CB -0.488 31.254 31.823 -0.134 0.000 0.985 210 V HN 0.389 nan 8.190 nan 0.000 0.459 211 Y N 4.077 124.365 120.300 -0.021 0.000 2.403 211 Y HA 0.670 5.214 4.550 -0.009 0.000 0.323 211 Y C 0.484 176.231 175.900 -0.254 0.000 1.226 211 Y CA -0.873 57.179 58.100 -0.080 0.000 1.235 211 Y CB 1.368 39.848 38.460 0.032 0.000 1.248 211 Y HN 0.648 nan 8.280 nan 0.000 0.489 212 K N 0.070 120.317 120.400 -0.255 0.000 2.509 212 K HA 0.921 5.235 4.320 -0.009 0.000 0.266 212 K C -1.654 174.477 176.600 -0.783 0.000 0.987 212 K CA -1.280 54.665 56.287 -0.571 0.000 0.868 212 K CB 1.824 34.153 32.500 -0.285 0.000 1.421 212 K HN 0.603 nan 8.250 nan 0.000 0.444 213 A N 1.264 123.547 122.820 -0.895 0.000 2.409 213 A HA 0.526 4.840 4.320 -0.009 0.000 0.267 213 A C 0.440 177.876 177.584 -0.247 0.000 1.127 213 A CA 0.279 51.969 52.037 -0.579 0.000 0.795 213 A CB 0.164 18.831 19.000 -0.556 0.000 1.061 213 A HN 0.843 nan 8.150 nan 0.000 0.502 214 G N 1.733 110.488 108.800 -0.075 0.000 2.829 214 G HA2 0.449 4.403 3.960 -0.009 0.000 0.173 214 G HA3 0.449 4.403 3.960 -0.009 0.000 0.173 214 G C 0.290 175.266 174.900 0.127 0.000 1.476 214 G CA -0.247 44.854 45.100 0.001 0.000 1.072 214 G HN 0.984 nan 8.290 nan 0.000 0.577 215 K N -0.661 119.803 120.400 0.106 0.000 2.120 215 K HA 0.432 4.746 4.320 -0.009 0.000 0.245 215 K C -0.253 176.392 176.600 0.074 0.000 1.024 215 K CA -0.643 55.716 56.287 0.120 0.000 0.906 215 K CB 0.848 33.374 32.500 0.042 0.000 1.051 215 K HN 0.208 nan 8.250 nan 0.000 0.491 216 L N 2.393 123.573 121.223 -0.072 0.000 2.490 216 L HA -0.043 4.291 4.340 -0.009 0.000 0.274 216 L C 0.811 177.601 176.870 -0.133 0.000 1.201 216 L CA -0.236 54.415 54.840 -0.314 0.000 0.869 216 L CB 0.081 41.986 42.059 -0.255 0.000 1.123 216 L HN 0.888 nan 8.230 nan 0.000 0.484 217 N N 1.056 119.691 118.700 -0.108 0.000 2.204 217 N HA 0.138 4.872 4.740 -0.009 0.000 0.219 217 N C 0.858 176.367 175.510 -0.001 0.000 1.151 217 N CA 0.300 53.350 53.050 -0.000 0.000 0.867 217 N CB 1.095 39.628 38.487 0.077 0.000 1.043 217 N HN 0.784 nan 8.380 nan 0.000 0.516 218 G N -0.904 107.858 108.800 -0.065 0.000 2.225 218 G HA2 -0.275 3.680 3.960 -0.009 0.000 0.254 218 G HA3 -0.275 3.680 3.960 -0.009 0.000 0.254 218 G C -0.478 174.328 174.900 -0.157 0.000 0.988 218 G CA -0.019 45.001 45.100 -0.133 0.000 0.625 218 G HN 0.336 nan 8.290 nan 0.000 0.527 219 W N 0.093 121.367 121.300 -0.042 0.000 2.313 219 W HA 0.723 5.377 4.660 -0.010 0.000 0.328 219 W C 0.138 176.767 176.519 0.183 0.000 1.197 219 W CA -0.690 56.688 57.345 0.055 0.000 1.235 219 W CB 0.870 30.341 29.460 0.019 0.000 1.158 219 W HN 0.123 nan 8.180 nan 0.000 0.578 220 L N 2.977 124.501 121.223 0.502 0.000 2.371 220 L HA 0.731 5.065 4.340 -0.009 0.000 0.262 220 L C -0.637 176.415 176.870 0.304 0.000 1.006 220 L CA -1.106 53.965 54.840 0.386 0.000 0.818 220 L CB 1.587 43.742 42.059 0.161 0.000 1.354 220 L HN 0.192 nan 8.230 nan 0.000 0.415 221 V N 0.657 120.606 119.914 0.059 0.000 2.876 221 V HA 0.487 4.602 4.120 -0.009 0.000 0.312 221 V C -0.663 175.327 176.094 -0.173 0.000 1.085 221 V CA -0.546 61.635 62.300 -0.199 0.000 0.945 221 V CB 2.223 33.636 31.823 -0.684 0.000 1.017 221 V HN 0.882 nan 8.190 nan 0.000 0.428 222 E N 4.395 124.465 120.200 -0.216 0.000 2.344 222 E HA 0.370 4.714 4.350 -0.009 0.000 0.270 222 E C -0.771 175.723 176.600 -0.177 0.000 1.021 222 E CA 0.037 56.318 56.400 -0.198 0.000 0.887 222 E CB 0.610 30.153 29.700 -0.263 0.000 0.997 222 E HN 0.627 nan 8.360 nan 0.000 0.429 223 Q N 3.033 122.765 119.800 -0.112 0.000 2.527 223 Q HA 0.395 4.729 4.340 -0.009 0.000 0.280 223 Q C -0.315 175.666 176.000 -0.032 0.000 0.977 223 Q CA 0.269 56.031 55.803 -0.069 0.000 0.837 223 Q CB 1.490 30.195 28.738 -0.056 0.000 1.454 223 Q HN 0.808 nan 8.270 nan 0.000 0.387 224 G N 0.985 109.790 108.800 0.008 0.000 2.601 224 G HA2 0.245 4.199 3.960 -0.009 0.000 0.252 224 G HA3 0.245 4.199 3.960 -0.009 0.000 0.252 224 G C 0.244 175.111 174.900 -0.056 0.000 1.294 224 G CA 0.361 45.468 45.100 0.013 0.000 0.912 224 G HN 1.942 nan 8.290 nan 0.000 0.574 225 G N -3.148 105.571 108.800 -0.135 0.000 2.576 225 G HA2 0.427 4.381 3.960 -0.009 0.000 0.686 225 G HA3 0.427 4.381 3.960 -0.009 0.000 0.686 225 G C -0.330 174.443 174.900 -0.212 0.000 1.242 225 G CA 0.121 45.086 45.100 -0.225 0.000 0.819 225 G HN 1.640 nan 8.290 nan 0.000 0.655 226 Y N 1.131 121.413 120.300 -0.030 0.000 2.426 226 Y HA 0.401 4.945 4.550 -0.009 0.000 0.344 226 Y C -0.929 174.937 175.900 -0.056 0.000 1.256 226 Y CA -0.518 57.571 58.100 -0.019 0.000 1.451 226 Y CB 0.517 38.971 38.460 -0.009 0.000 1.342 226 Y HN 0.439 nan 8.280 nan 0.000 0.600 227 P HA 0.120 nan 4.420 nan 0.000 0.281 227 P C -2.474 174.896 177.300 0.116 0.000 1.252 227 P CA -1.817 61.304 63.100 0.036 0.000 0.778 227 P CB 1.496 33.251 31.700 0.093 0.000 0.895 228 P HA -0.079 nan 4.420 nan 0.000 0.218 228 P C 0.203 177.591 177.300 0.146 0.000 1.146 228 P CA 1.443 64.639 63.100 0.160 0.000 0.813 228 P CB 0.141 31.936 31.700 0.158 0.000 0.778 229 L N -1.982 119.360 121.223 0.199 0.000 2.493 229 L HA 0.715 5.049 4.340 -0.009 0.000 0.265 229 L C -1.680 175.381 176.870 0.319 0.000 0.954 229 L CA -0.989 53.949 54.840 0.162 0.000 0.844 229 L CB 1.813 43.833 42.059 -0.066 0.000 1.302 229 L HN -0.240 nan 8.230 nan 0.000 0.405 230 A N 3.661 126.621 122.820 0.234 0.000 2.455 230 A HA 0.821 5.136 4.320 -0.009 0.000 0.300 230 A C -1.888 175.730 177.584 0.057 0.000 1.040 230 A CA -0.306 51.848 52.037 0.195 0.000 0.697 230 A CB 1.018 20.098 19.000 0.133 0.000 1.265 230 A HN 0.419 nan 8.150 nan 0.000 0.407 231 F N 1.315 120.998 119.950 -0.444 0.000 2.444 231 F HA 0.750 5.270 4.527 -0.011 0.000 0.342 231 F C 0.843 175.913 175.800 -1.216 0.000 1.121 231 F CA 0.059 57.562 58.000 -0.830 0.000 0.997 231 F CB 2.319 40.789 39.000 -0.883 0.000 1.130 231 F HN 0.949 nan 8.300 nan 0.000 0.454 232 G N 2.096 110.192 108.800 -1.175 0.000 2.619 232 G HA2 0.613 4.567 3.960 -0.009 0.000 0.305 232 G HA3 0.613 4.567 3.960 -0.009 0.000 0.305 232 G C -2.166 172.304 174.900 -0.715 0.000 1.330 232 G CA -0.708 43.896 45.100 -0.827 0.000 0.789 232 G HN 0.250 nan 8.290 nan 0.000 0.487 233 F N 0.271 120.362 119.950 0.234 0.000 2.540 233 F HA 0.779 5.301 4.527 -0.008 0.000 0.317 233 F C 0.406 176.432 175.800 0.377 0.000 1.104 233 F CA -0.752 57.464 58.000 0.360 0.000 0.913 233 F CB 2.795 41.999 39.000 0.340 0.000 1.170 233 F HN 0.524 nan 8.300 nan 0.000 0.450 234 S N 1.259 117.267 115.700 0.514 0.000 2.560 234 S HA 0.498 4.963 4.470 -0.009 0.000 0.283 234 S C -0.000 174.678 174.600 0.130 0.000 1.141 234 S CA -0.067 58.280 58.200 0.246 0.000 0.902 234 S CB 1.263 64.532 63.200 0.116 0.000 1.104 234 S HN 1.501 nan 8.310 nan 0.000 0.454 235 G N 2.385 111.218 108.800 0.054 0.000 2.258 235 G HA2 0.060 4.014 3.960 -0.009 0.000 0.274 235 G HA3 0.060 4.014 3.960 -0.009 0.000 0.274 235 G C 1.425 176.349 174.900 0.040 0.000 1.021 235 G CA 1.109 46.220 45.100 0.018 0.000 0.798 235 G HN 2.342 nan 8.290 nan 0.000 0.507 236 G N -2.276 106.555 108.800 0.052 0.000 2.136 236 G HA2 -0.125 3.830 3.960 -0.009 0.000 0.242 236 G HA3 -0.125 3.830 3.960 -0.009 0.000 0.242 236 G C 0.160 175.200 174.900 0.233 0.000 0.989 236 G CA 0.667 45.809 45.100 0.071 0.000 0.682 236 G HN 1.460 nan 8.290 nan 0.000 0.522 237 L N -0.775 120.629 121.223 0.303 0.000 2.388 237 L HA 0.766 5.101 4.340 -0.009 0.000 0.264 237 L C -0.067 177.146 176.870 0.573 0.000 0.998 237 L CA -1.499 53.561 54.840 0.366 0.000 0.817 237 L CB 1.802 43.977 42.059 0.194 0.000 1.338 237 L HN 0.102 nan 8.230 nan 0.000 0.414 238 F N 3.259 123.455 119.950 0.411 0.000 2.385 238 F HA 0.636 5.157 4.527 -0.010 0.000 0.336 238 F C -0.757 175.137 175.800 0.158 0.000 1.100 238 F CA -0.714 57.451 58.000 0.275 0.000 1.116 238 F CB 0.699 39.907 39.000 0.347 0.000 1.166 238 F HN 0.334 nan 8.300 nan 0.000 0.511 239 Y N 3.755 123.511 120.300 -0.906 0.000 2.655 239 Y HA 0.778 5.322 4.550 -0.011 0.000 0.336 239 Y C -1.944 173.350 175.900 -1.010 0.000 1.154 239 Y CA -2.159 55.420 58.100 -0.868 0.000 1.055 239 Y CB 1.097 39.311 38.460 -0.409 0.000 1.295 239 Y HN 0.507 nan 8.280 nan 0.000 0.465 240 I N 2.585 122.770 120.570 -0.642 0.000 2.478 240 I HA 0.405 4.569 4.170 -0.009 0.000 0.287 240 I C -1.043 174.948 176.117 -0.211 0.000 1.042 240 I CA -0.823 60.062 61.300 -0.692 0.000 1.067 240 I CB 2.079 39.567 38.000 -0.854 0.000 1.233 240 I HN 0.642 nan 8.210 nan 0.000 0.431 241 K N 5.604 125.962 120.400 -0.071 0.000 2.376 241 K HA 0.830 5.145 4.320 -0.009 0.000 0.257 241 K C -1.290 175.294 176.600 -0.027 0.000 0.939 241 K CA -0.435 55.852 56.287 0.001 0.000 0.809 241 K CB 2.131 34.687 32.500 0.093 0.000 1.121 241 K HN 0.704 nan 8.250 nan 0.000 0.425 242 A N 3.996 126.784 122.820 -0.053 0.000 2.324 242 A HA 0.555 4.869 4.320 -0.009 0.000 0.330 242 A C -1.004 176.573 177.584 -0.012 0.000 1.165 242 A CA -0.839 51.173 52.037 -0.041 0.000 0.813 242 A CB 0.784 19.736 19.000 -0.080 0.000 1.197 242 A HN 0.827 nan 8.150 nan 0.000 0.484 243 N N 0.266 118.987 118.700 0.036 0.000 2.240 243 N HA 0.601 5.335 4.740 -0.009 0.000 0.302 243 N C -1.344 174.242 175.510 0.127 0.000 1.106 243 N CA -0.291 52.796 53.050 0.061 0.000 0.778 243 N CB 2.132 40.669 38.487 0.083 0.000 1.431 243 N HN 0.566 nan 8.380 nan 0.000 0.479 244 S N 0.443 116.231 115.700 0.147 0.000 2.547 244 S HA 0.351 4.815 4.470 -0.009 0.000 0.281 244 S C -1.933 172.785 174.600 0.196 0.000 1.118 244 S CA -0.637 57.701 58.200 0.230 0.000 0.947 244 S CB 1.073 64.432 63.200 0.264 0.000 1.053 244 S HN 0.474 nan 8.310 nan 0.000 0.482 245 D N 2.589 123.068 120.400 0.131 0.000 2.402 245 D HA 0.277 4.911 4.640 -0.009 0.000 0.252 245 D C 0.786 177.038 176.300 -0.081 0.000 1.294 245 D CA -0.529 53.508 54.000 0.061 0.000 0.948 245 D CB 1.007 41.817 40.800 0.016 0.000 1.202 245 D HN 0.722 nan 8.370 nan 0.000 0.561 246 R N 2.673 123.254 120.500 0.135 0.000 2.317 246 R HA 0.177 4.511 4.340 -0.009 0.000 0.208 246 R C 0.532 176.905 176.300 0.122 0.000 0.914 246 R CA -0.274 55.933 56.100 0.178 0.000 1.060 246 R CB 0.357 30.946 30.300 0.481 0.000 1.015 246 R HN 0.015 nan 8.270 nan 0.000 0.498 247 K N 1.201 121.571 120.400 -0.049 0.000 2.382 247 K HA -0.111 4.204 4.320 -0.009 0.000 0.275 247 K C 0.266 176.814 176.600 -0.086 0.000 1.009 247 K CA -0.393 55.655 56.287 -0.398 0.000 0.970 247 K CB 0.411 32.478 32.500 -0.722 0.000 0.934 247 K HN 0.331 nan 8.250 nan 0.000 0.479 248 W N 5.172 126.321 121.300 -0.252 0.000 2.355 248 W HA -0.118 4.536 4.660 -0.010 0.000 0.309 248 W C -0.094 176.334 176.519 -0.153 0.000 1.206 248 W CA 0.463 57.717 57.345 -0.152 0.000 1.284 248 W CB 0.275 29.677 29.460 -0.097 0.000 1.145 248 W HN 0.367 nan 8.180 nan 0.000 0.502 249 L N 2.983 124.093 121.223 -0.188 0.000 2.301 249 L HA 0.241 4.576 4.340 -0.009 0.000 0.278 249 L C 0.079 176.827 176.870 -0.204 0.000 1.022 249 L CA -0.263 54.406 54.840 -0.285 0.000 0.854 249 L CB 1.093 43.023 42.059 -0.215 0.000 1.226 249 L HN -0.278 nan 8.230 nan 0.000 0.429 250 T N 2.140 116.577 114.554 -0.196 0.000 2.923 250 T HA -0.105 4.240 4.350 -0.009 0.000 0.304 250 T C -0.077 174.565 174.700 -0.097 0.000 1.044 250 T CA 0.504 62.520 62.100 -0.139 0.000 1.141 250 T CB 0.210 69.004 68.868 -0.125 0.000 1.023 250 T HN 0.477 nan 8.240 nan 0.000 0.533 251 D N 2.203 122.566 120.400 -0.061 0.000 2.454 251 D HA 0.221 4.855 4.640 -0.009 0.000 0.225 251 D C 0.842 177.143 176.300 0.001 0.000 1.081 251 D CA -0.581 53.411 54.000 -0.013 0.000 0.864 251 D CB 0.772 41.586 40.800 0.023 0.000 1.040 251 D HN 0.353 nan 8.370 nan 0.000 0.517 252 K N 1.794 122.197 120.400 0.005 0.000 2.280 252 K HA -0.083 4.232 4.320 -0.009 0.000 0.202 252 K C 0.529 177.162 176.600 0.056 0.000 1.047 252 K CA 0.770 57.062 56.287 0.008 0.000 0.942 252 K CB 0.365 32.913 32.500 0.080 0.000 0.739 252 K HN 0.380 nan 8.250 nan 0.000 0.457 253 D N 0.909 121.361 120.400 0.088 0.000 2.347 253 D HA -0.085 4.549 4.640 -0.009 0.000 0.215 253 D C 0.081 176.432 176.300 0.084 0.000 0.976 253 D CA 0.722 54.790 54.000 0.113 0.000 0.884 253 D CB -0.063 40.800 40.800 0.105 0.000 0.915 253 D HN 0.092 nan 8.370 nan 0.000 0.526 254 D N 1.103 121.549 120.400 0.076 0.000 2.393 254 D HA 0.015 4.649 4.640 -0.009 0.000 0.232 254 D C 0.218 176.591 176.300 0.122 0.000 1.192 254 D CA -0.305 53.754 54.000 0.099 0.000 0.882 254 D CB 0.345 41.219 40.800 0.124 0.000 1.038 254 D HN -0.243 nan 8.370 nan 0.000 0.499 255 R N 3.105 123.669 120.500 0.107 0.000 3.081 255 R HA 0.078 4.412 4.340 -0.009 0.000 0.280 255 R C 0.051 176.415 176.300 0.107 0.000 1.372 255 R CA -0.356 55.833 56.100 0.148 0.000 1.242 255 R CB -1.258 29.073 30.300 0.053 0.000 1.316 255 R HN 0.314 nan 8.270 nan 0.000 0.585 256 C N 2.096 121.461 119.300 0.108 0.000 2.667 256 C HA 0.212 4.666 4.460 -0.009 0.000 0.385 256 C C 0.287 175.159 174.990 -0.197 0.000 1.299 256 C CA -0.155 58.858 59.018 -0.008 0.000 1.554 256 C CB -1.850 25.911 27.740 0.035 0.000 2.275 256 C HN 0.600 nan 8.230 nan 0.000 0.588 257 N N 4.157 122.691 118.700 -0.278 0.000 2.519 257 N HA 0.517 5.251 4.740 -0.009 0.000 0.291 257 N C -0.599 174.740 175.510 -0.285 0.000 1.107 257 N CA -0.367 52.399 53.050 -0.474 0.000 0.904 257 N CB 1.387 39.472 38.487 -0.670 0.000 1.500 257 N HN 0.759 nan 8.380 nan 0.000 0.510 258 A N 2.922 125.589 122.820 -0.256 0.000 2.477 258 A HA 0.116 4.430 4.320 -0.009 0.000 0.246 258 A C 0.150 177.592 177.584 -0.236 0.000 1.078 258 A CA -0.309 51.606 52.037 -0.203 0.000 0.770 258 A CB 0.232 19.129 19.000 -0.173 0.000 1.011 258 A HN 0.767 nan 8.150 nan 0.000 0.494 259 N N 2.998 121.578 118.700 -0.199 0.000 2.414 259 N HA 0.200 4.935 4.740 -0.009 0.000 0.256 259 N C -2.028 173.339 175.510 -0.239 0.000 1.029 259 N CA -1.806 51.115 53.050 -0.214 0.000 0.948 259 N CB 1.384 39.781 38.487 -0.149 0.000 1.102 259 N HN 0.168 nan 8.380 nan 0.000 0.496 260 P HA -0.098 nan 4.420 nan 0.000 0.216 260 P C 1.069 178.258 177.300 -0.185 0.000 1.154 260 P CA 1.413 64.310 63.100 -0.338 0.000 0.865 260 P CB 0.116 31.480 31.700 -0.559 0.000 0.789 261 G N -0.768 107.943 108.800 -0.148 0.000 2.464 261 G HA2 -0.143 3.811 3.960 -0.009 0.000 0.217 261 G HA3 -0.143 3.811 3.960 -0.009 0.000 0.217 261 G C 1.327 176.179 174.900 -0.079 0.000 1.138 261 G CA 0.389 45.436 45.100 -0.090 0.000 0.793 261 G HN 0.289 nan 8.290 nan 0.000 0.539 262 K N -0.074 120.272 120.400 -0.091 0.000 2.354 262 K HA 0.113 4.428 4.320 -0.009 0.000 0.194 262 K C -0.027 176.529 176.600 -0.075 0.000 1.038 262 K CA 0.184 56.427 56.287 -0.073 0.000 1.052 262 K CB 0.732 33.191 32.500 -0.068 0.000 0.861 262 K HN 0.074 nan 8.250 nan 0.000 0.535 263 T N 4.290 118.788 114.554 -0.093 0.000 2.767 263 T HA 0.221 4.565 4.350 -0.009 0.000 0.284 263 T C -2.483 172.170 174.700 -0.078 0.000 0.973 263 T CA -1.650 60.398 62.100 -0.086 0.000 0.996 263 T CB 1.591 70.396 68.868 -0.106 0.000 0.927 263 T HN 0.009 nan 8.240 nan 0.000 0.456 264 P HA 0.137 nan 4.420 nan 0.000 0.271 264 P C -0.132 177.136 177.300 -0.054 0.000 1.218 264 P CA -0.383 62.686 63.100 -0.052 0.000 0.780 264 P CB 0.541 32.217 31.700 -0.039 0.000 0.901 265 V N 5.045 124.929 119.914 -0.050 0.000 2.694 265 V HA -0.105 4.009 4.120 -0.009 0.000 0.306 265 V C 1.697 177.772 176.094 -0.032 0.000 1.054 265 V CA 0.581 62.855 62.300 -0.043 0.000 1.161 265 V CB -0.629 31.178 31.823 -0.026 0.000 0.916 265 V HN 0.676 nan 8.190 nan 0.000 0.490 266 M N 1.790 121.370 119.600 -0.034 0.000 2.682 266 M HA -0.165 4.309 4.480 -0.009 0.000 0.196 266 M C -0.066 176.214 176.300 -0.033 0.000 0.542 266 M CA 1.065 56.345 55.300 -0.033 0.000 0.593 266 M CB -1.468 31.117 32.600 -0.025 0.000 2.183 266 M HN 0.689 nan 8.290 nan 0.000 0.663 267 K N 1.071 121.449 120.400 -0.038 0.000 2.473 267 K HA 0.518 4.832 4.320 -0.009 0.000 0.246 267 K C -2.179 174.397 176.600 -0.040 0.000 1.011 267 K CA -1.401 54.865 56.287 -0.035 0.000 0.984 267 K CB 1.323 33.802 32.500 -0.034 0.000 1.250 267 K HN 0.142 nan 8.250 nan 0.000 0.454 268 P HA 0.019 nan 4.420 nan 0.000 0.268 268 P C -0.273 177.006 177.300 -0.035 0.000 1.204 268 P CA -0.651 62.428 63.100 -0.035 0.000 0.768 268 P CB 0.785 32.473 31.700 -0.021 0.000 0.842 269 L N 4.302 125.497 121.223 -0.046 0.000 2.276 269 L HA 0.476 4.811 4.340 -0.009 0.000 0.286 269 L C 0.093 176.946 176.870 -0.029 0.000 1.061 269 L CA 0.436 55.249 54.840 -0.045 0.000 0.807 269 L CB 0.732 42.750 42.059 -0.068 0.000 1.177 269 L HN 0.581 nan 8.230 nan 0.000 0.429 270 T N 1.187 115.731 114.554 -0.018 0.000 2.906 270 T HA 0.867 5.211 4.350 -0.009 0.000 0.295 270 T C -0.170 174.531 174.700 0.002 0.000 1.061 270 T CA -0.159 61.940 62.100 -0.002 0.000 1.000 270 T CB 1.551 70.419 68.868 -0.000 0.000 1.103 270 T HN 0.784 nan 8.240 nan 0.000 0.486 271 S N 0.365 116.076 115.700 0.018 0.000 2.874 271 S HA 0.476 4.940 4.470 -0.009 0.000 0.318 271 S C 1.082 175.675 174.600 -0.012 0.000 1.109 271 S CA -0.505 57.706 58.200 0.017 0.000 0.878 271 S CB 1.282 64.515 63.200 0.055 0.000 1.307 271 S HN 0.934 nan 8.310 nan 0.000 0.592 272 E N -0.038 120.130 120.200 -0.053 0.000 2.031 272 E HA -0.170 4.174 4.350 -0.009 0.000 0.193 272 E C 1.230 177.680 176.600 -0.250 0.000 0.994 272 E CA 1.523 57.795 56.400 -0.213 0.000 0.800 272 E CB -0.288 29.201 29.700 -0.352 0.000 0.752 272 E HN 0.762 nan 8.360 nan 0.000 0.447 273 Y N -0.150 120.187 120.300 0.062 0.000 2.481 273 Y HA 0.260 4.804 4.550 -0.010 0.000 0.258 273 Y C 0.604 176.557 175.900 0.089 0.000 1.103 273 Y CA -0.176 57.971 58.100 0.079 0.000 1.287 273 Y CB 0.771 39.276 38.460 0.075 0.000 1.108 273 Y HN -0.215 nan 8.280 nan 0.000 0.529 274 K N 0.645 121.171 120.400 0.209 0.000 2.221 274 K HA 0.796 5.110 4.320 -0.009 0.000 0.243 274 K C -0.987 175.674 176.600 0.102 0.000 0.968 274 K CA -0.911 55.472 56.287 0.162 0.000 0.846 274 K CB 1.998 34.593 32.500 0.157 0.000 1.141 274 K HN -0.087 nan 8.250 nan 0.000 0.434 275 A N 0.826 123.700 122.820 0.089 0.000 2.437 275 A HA 0.458 4.773 4.320 -0.009 0.000 0.293 275 A C -1.266 176.327 177.584 0.015 0.000 1.038 275 A CA -0.583 51.482 52.037 0.045 0.000 0.708 275 A CB 1.776 20.810 19.000 0.058 0.000 1.251 275 A HN 0.432 nan 8.150 nan 0.000 0.409 276 S N 1.324 117.003 115.700 -0.034 0.000 2.552 276 S HA 0.747 5.211 4.470 -0.009 0.000 0.314 276 S C -0.558 173.996 174.600 -0.077 0.000 1.099 276 S CA -0.193 57.960 58.200 -0.078 0.000 1.070 276 S CB 0.798 63.902 63.200 -0.160 0.000 0.998 276 S HN 0.778 nan 8.310 nan 0.000 0.474 277 T N 5.537 120.050 114.554 -0.069 0.000 2.824 277 T HA 0.456 4.800 4.350 -0.009 0.000 0.282 277 T C -0.414 174.238 174.700 -0.080 0.000 0.993 277 T CA -0.599 61.460 62.100 -0.069 0.000 0.967 277 T CB 0.793 69.628 68.868 -0.054 0.000 0.960 277 T HN 0.506 nan 8.240 nan 0.000 0.441 278 I N 3.319 123.836 120.570 -0.087 0.000 2.294 278 I HA 0.245 4.410 4.170 -0.009 0.000 0.295 278 I C 1.401 177.476 176.117 -0.071 0.000 1.098 278 I CA -0.415 60.831 61.300 -0.090 0.000 1.277 278 I CB 0.157 38.090 38.000 -0.112 0.000 1.434 278 I HN 0.851 nan 8.210 nan 0.000 0.498 279 A N 6.557 129.333 122.820 -0.074 0.000 2.014 279 A HA -0.068 4.247 4.320 -0.009 0.000 0.218 279 A C 0.518 178.127 177.584 0.042 0.000 1.163 279 A CA 1.085 53.093 52.037 -0.048 0.000 0.652 279 A CB 0.072 19.017 19.000 -0.092 0.000 0.808 279 A HN 0.650 nan 8.150 nan 0.000 0.449 280 Y N -0.818 119.379 120.300 -0.171 0.000 2.573 280 Y HA 0.459 5.003 4.550 -0.009 0.000 0.328 280 Y C -1.427 174.367 175.900 -0.177 0.000 1.170 280 Y CA -1.289 56.725 58.100 -0.143 0.000 1.078 280 Y CB 1.000 39.377 38.460 -0.137 0.000 1.341 280 Y HN 0.249 nan 8.280 nan 0.000 0.459 281 K N 4.678 124.589 120.400 -0.816 0.000 2.527 281 K HA 0.806 5.121 4.320 -0.009 0.000 0.260 281 K C -2.591 173.607 176.600 -0.669 0.000 0.937 281 K CA -1.109 54.838 56.287 -0.567 0.000 0.826 281 K CB 2.977 35.327 32.500 -0.251 0.000 1.359 281 K HN 0.620 nan 8.250 nan 0.000 0.434 282 L N 1.353 122.449 121.223 -0.211 0.000 2.513 282 L HA 0.487 4.821 4.340 -0.009 0.000 0.261 282 L C -3.006 173.989 176.870 0.209 0.000 0.945 282 L CA -1.353 53.503 54.840 0.026 0.000 0.848 282 L CB 2.367 44.596 42.059 0.285 0.000 1.334 282 L HN 0.540 nan 8.230 nan 0.000 0.407 283 P HA 0.083 nan 4.420 nan 0.000 0.265 283 P C 0.370 177.853 177.300 0.305 0.000 1.193 283 P CA 0.185 63.410 63.100 0.209 0.000 0.765 283 P CB 0.247 32.033 31.700 0.143 0.000 0.823 284 F N 4.551 124.617 119.950 0.193 0.000 2.115 284 F HA -0.313 4.208 4.527 -0.009 0.000 0.300 284 F C 2.055 177.928 175.800 0.123 0.000 1.092 284 F CA 2.216 60.319 58.000 0.171 0.000 1.245 284 F CB -0.489 38.541 39.000 0.050 0.000 0.995 284 F HN 0.360 nan 8.300 nan 0.000 0.481 285 A N -0.520 122.452 122.820 0.253 0.000 2.019 285 A HA -0.192 4.122 4.320 -0.009 0.000 0.219 285 A C 1.751 179.353 177.584 0.030 0.000 1.164 285 A CA 1.916 54.028 52.037 0.125 0.000 0.644 285 A CB -0.750 18.332 19.000 0.136 0.000 0.805 285 A HN 0.481 nan 8.150 nan 0.000 0.449 286 D N -1.864 118.578 120.400 0.069 0.000 2.340 286 D HA 0.098 4.732 4.640 -0.009 0.000 0.220 286 D C -0.156 176.142 176.300 -0.002 0.000 1.039 286 D CA -0.025 54.002 54.000 0.045 0.000 0.866 286 D CB -0.090 40.765 40.800 0.092 0.000 0.913 286 D HN 0.420 nan 8.370 nan 0.000 0.523 287 F N 2.259 122.094 119.950 -0.192 0.000 2.472 287 F HA 0.212 4.733 4.527 -0.010 0.000 0.364 287 F C -1.999 173.558 175.800 -0.406 0.000 1.090 287 F CA -2.262 55.561 58.000 -0.294 0.000 1.188 287 F CB 0.754 39.541 39.000 -0.355 0.000 1.105 287 F HN -0.269 nan 8.300 nan 0.000 0.536 288 P HA -0.038 nan 4.420 nan 0.000 0.262 288 P C -1.095 175.953 177.300 -0.419 0.000 1.182 288 P CA 0.332 63.075 63.100 -0.594 0.000 0.761 288 P CB 0.444 31.544 31.700 -1.000 0.000 0.795 289 K N 2.181 122.386 120.400 -0.325 0.000 2.238 289 K HA 0.238 4.552 4.320 -0.009 0.000 0.239 289 K C 0.131 176.484 176.600 -0.412 0.000 0.987 289 K CA -0.617 55.468 56.287 -0.337 0.000 0.857 289 K CB 0.570 32.926 32.500 -0.240 0.000 1.154 289 K HN 0.435 nan 8.250 nan 0.000 0.439 290 D N -0.047 119.989 120.400 -0.606 0.000 2.701 290 D HA -0.188 4.446 4.640 -0.009 0.000 0.235 290 D C -0.012 175.885 176.300 -0.671 0.000 1.155 290 D CA 0.976 54.536 54.000 -0.734 0.000 0.649 290 D CB -1.509 39.158 40.800 -0.222 0.000 1.050 290 D HN 0.662 nan 8.370 nan 0.000 0.425 291 C N -3.611 115.145 119.300 -0.907 0.000 3.285 291 C HA 0.646 5.100 4.460 -0.009 0.000 0.325 291 C C -0.599 174.237 174.990 -0.257 0.000 1.304 291 C CA -1.623 57.223 59.018 -0.286 0.000 1.319 291 C CB 0.743 28.423 27.740 -0.099 0.000 1.640 291 C HN 0.209 nan 8.230 nan 0.000 0.477 292 W N 1.792 123.219 121.300 0.212 0.000 2.304 292 W HA 0.646 5.299 4.660 -0.011 0.000 0.313 292 W C 0.064 176.582 176.519 -0.001 0.000 1.323 292 W CA -0.373 57.070 57.345 0.163 0.000 1.223 292 W CB 0.710 30.360 29.460 0.317 0.000 1.237 292 W HN 0.511 nan 8.180 nan 0.000 0.535 293 I N 3.742 124.352 120.570 0.066 0.000 2.378 293 I HA 0.254 4.418 4.170 -0.009 0.000 0.291 293 I C -0.054 175.918 176.117 -0.242 0.000 0.992 293 I CA -0.652 60.536 61.300 -0.186 0.000 1.154 293 I CB 1.455 39.146 38.000 -0.516 0.000 1.315 293 I HN 0.187 nan 8.210 nan 0.000 0.448 294 T N 6.343 120.756 114.554 -0.235 0.000 2.758 294 T HA 0.490 4.834 4.350 -0.009 0.000 0.285 294 T C -0.490 173.996 174.700 -0.357 0.000 0.981 294 T CA -0.252 61.721 62.100 -0.212 0.000 0.965 294 T CB 0.380 69.253 68.868 0.008 0.000 0.927 294 T HN 0.124 nan 8.240 nan 0.000 0.448 295 F N 2.454 122.269 119.950 -0.223 0.000 2.415 295 F HA 0.486 5.006 4.527 -0.012 0.000 0.348 295 F C 1.115 176.908 175.800 -0.010 0.000 1.119 295 F CA -0.986 56.940 58.000 -0.123 0.000 1.069 295 F CB 1.269 40.114 39.000 -0.258 0.000 1.124 295 F HN 0.174 nan 8.300 nan 0.000 0.472 296 R N 2.887 123.553 120.500 0.277 0.000 2.310 296 R HA 0.616 4.950 4.340 -0.009 0.000 0.324 296 R C -1.521 174.959 176.300 0.299 0.000 0.955 296 R CA -0.688 55.551 56.100 0.232 0.000 0.830 296 R CB 1.811 32.188 30.300 0.128 0.000 1.154 296 R HN 0.388 nan 8.270 nan 0.000 0.458 297 V N 3.091 123.217 119.914 0.353 0.000 2.448 297 V HA 0.237 4.351 4.120 -0.009 0.000 0.295 297 V C -0.657 175.613 176.094 0.293 0.000 1.025 297 V CA -0.924 61.575 62.300 0.331 0.000 0.859 297 V CB 1.459 33.502 31.823 0.367 0.000 0.988 297 V HN 0.693 nan 8.190 nan 0.000 0.431 298 H N 4.812 123.942 119.070 0.100 0.000 2.466 298 H HA 0.775 5.325 4.556 -0.009 0.000 0.338 298 H C -1.081 174.197 175.328 -0.083 0.000 1.091 298 H CA -0.571 55.499 56.048 0.036 0.000 1.207 298 H CB 1.365 31.133 29.762 0.010 0.000 1.466 298 H HN 0.607 nan 8.280 nan 0.000 0.493 299 I N 4.363 124.451 120.570 -0.803 0.000 2.499 299 I HA 0.196 4.361 4.170 -0.009 0.000 0.288 299 I C -0.979 174.631 176.117 -0.844 0.000 1.048 299 I CA -0.832 59.971 61.300 -0.828 0.000 1.062 299 I CB 2.082 39.419 38.000 -1.105 0.000 1.238 299 I HN 0.575 nan 8.210 nan 0.000 0.426 300 D N 6.006 126.066 120.400 -0.567 0.000 2.441 300 D HA 0.205 4.839 4.640 -0.009 0.000 0.231 300 D C -0.898 175.254 176.300 -0.248 0.000 1.073 300 D CA -0.233 53.612 54.000 -0.259 0.000 0.850 300 D CB 1.004 41.768 40.800 -0.060 0.000 1.062 300 D HN 0.235 nan 8.370 nan 0.000 0.524 301 W N 1.615 122.906 121.300 -0.015 0.000 2.210 301 W HA 0.068 4.728 4.660 -0.000 0.000 0.330 301 W C 1.236 177.764 176.519 0.016 0.000 1.334 301 W CA -0.229 57.120 57.345 0.007 0.000 1.227 301 W CB 0.313 29.855 29.460 0.138 0.000 1.178 301 W HN 0.072 nan 8.180 nan 0.000 0.560 302 T N 2.706 117.388 114.554 0.214 0.000 2.946 302 T HA 0.100 4.445 4.350 -0.009 0.000 0.311 302 T C -0.012 174.613 174.700 -0.125 0.000 1.063 302 T CA -0.329 61.733 62.100 -0.064 0.000 1.139 302 T CB 0.288 69.002 68.868 -0.256 0.000 0.994 302 T HN 0.128 nan 8.240 nan 0.000 0.547 303 V N 4.538 124.329 119.914 -0.205 0.000 2.370 303 V HA 0.365 4.480 4.120 -0.009 0.000 0.279 303 V C -0.622 175.323 176.094 -0.248 0.000 1.029 303 V CA -0.681 61.566 62.300 -0.088 0.000 0.870 303 V CB 0.187 32.006 31.823 -0.007 0.000 0.984 303 V HN 0.726 nan 8.190 nan 0.000 0.451 304 Y N 1.713 122.082 120.300 0.114 0.000 2.534 304 Y HA 0.601 5.148 4.550 -0.005 0.000 0.329 304 Y C 1.323 177.249 175.900 0.043 0.000 1.154 304 Y CA -0.652 57.506 58.100 0.095 0.000 1.192 304 Y CB 1.447 39.988 38.460 0.134 0.000 1.275 304 Y HN 0.595 nan 8.280 nan 0.000 0.491 305 G N 1.108 110.014 108.800 0.176 0.000 3.518 305 G HA2 0.196 4.150 3.960 -0.009 0.000 0.273 305 G HA3 0.196 4.150 3.960 -0.009 0.000 0.273 305 G C 0.300 175.140 174.900 -0.101 0.000 1.199 305 G CA -0.258 44.862 45.100 0.033 0.000 0.899 305 G HN 0.487 nan 8.290 nan 0.000 0.533 306 K N -0.131 120.185 120.400 -0.140 0.000 1.779 306 K HA -0.289 4.025 4.320 -0.009 0.000 0.128 306 K C 1.390 177.449 176.600 -0.902 0.000 1.288 306 K CA 1.911 57.807 56.287 -0.651 0.000 0.398 306 K CB -1.080 31.014 32.500 -0.676 0.000 0.609 306 K HN 0.317 nan 8.250 nan 0.000 0.874 307 E N 1.106 120.607 120.200 -1.164 0.000 2.209 307 E HA -0.096 4.249 4.350 -0.009 0.000 0.196 307 E C 1.890 178.299 176.600 -0.319 0.000 0.993 307 E CA 1.611 57.503 56.400 -0.846 0.000 0.819 307 E CB -0.199 29.162 29.700 -0.564 0.000 0.745 307 E HN 0.545 nan 8.360 nan 0.000 0.477 308 A N 0.652 123.337 122.820 -0.224 0.000 2.067 308 A HA -0.165 4.149 4.320 -0.009 0.000 0.219 308 A C 0.573 178.164 177.584 0.012 0.000 1.158 308 A CA 0.976 52.968 52.037 -0.075 0.000 0.661 308 A CB -0.281 18.685 19.000 -0.055 0.000 0.801 308 A HN 0.282 nan 8.150 nan 0.000 0.452 309 E N -0.255 119.957 120.200 0.020 0.000 2.586 309 E HA -0.178 4.166 4.350 -0.009 0.000 0.259 309 E C 0.058 176.784 176.600 0.211 0.000 1.107 309 E CA 0.553 57.048 56.400 0.158 0.000 0.754 309 E CB -2.488 27.351 29.700 0.231 0.000 1.335 309 E HN 0.836 nan 8.360 nan 0.000 0.411 310 T N -2.277 112.368 114.554 0.151 0.000 2.936 310 T HA 0.624 4.968 4.350 -0.009 0.000 0.282 310 T C 0.405 175.192 174.700 0.146 0.000 1.003 310 T CA -1.009 61.169 62.100 0.131 0.000 1.005 310 T CB 1.675 70.582 68.868 0.065 0.000 1.097 310 T HN 0.069 nan 8.240 nan 0.000 0.532 311 I N 3.127 123.746 120.570 0.082 0.000 2.287 311 I HA 0.159 4.324 4.170 -0.009 0.000 0.290 311 I C 1.263 177.361 176.117 -0.032 0.000 1.069 311 I CA -0.428 60.866 61.300 -0.009 0.000 1.237 311 I CB 0.706 38.698 38.000 -0.013 0.000 1.418 311 I HN 0.594 nan 8.210 nan 0.000 0.481 312 V N 5.905 125.788 119.914 -0.051 0.000 2.379 312 V HA -0.041 4.073 4.120 -0.009 0.000 0.245 312 V C 0.984 177.053 176.094 -0.042 0.000 1.044 312 V CA 1.298 63.581 62.300 -0.029 0.000 1.036 312 V CB -0.246 31.569 31.823 -0.012 0.000 0.664 312 V HN 0.713 nan 8.190 nan 0.000 0.453 313 K N 0.510 120.864 120.400 -0.078 0.000 2.571 313 K HA 0.323 4.638 4.320 -0.009 0.000 0.252 313 K C -3.022 173.521 176.600 -0.095 0.000 0.956 313 K CA -1.680 54.571 56.287 -0.061 0.000 0.822 313 K CB 2.646 35.128 32.500 -0.030 0.000 1.286 313 K HN -0.062 nan 8.250 nan 0.000 0.439 314 P HA 0.099 nan 4.420 nan 0.000 0.271 314 P C -0.178 177.083 177.300 -0.065 0.000 1.244 314 P CA -0.085 62.969 63.100 -0.077 0.000 0.793 314 P CB 0.836 32.508 31.700 -0.048 0.000 0.984 315 G N -0.294 108.466 108.800 -0.067 0.000 2.671 315 G HA2 0.668 4.622 3.960 -0.009 0.000 0.275 315 G HA3 0.668 4.622 3.960 -0.009 0.000 0.275 315 G C -1.104 173.746 174.900 -0.083 0.000 1.368 315 G CA -0.781 44.275 45.100 -0.073 0.000 1.044 315 G HN 0.595 nan 8.290 nan 0.000 0.543 316 M N -0.528 118.998 119.600 -0.123 0.000 2.465 316 M HA 0.616 5.090 4.480 -0.009 0.000 0.284 316 M C -2.346 173.863 176.300 -0.153 0.000 1.212 316 M CA -0.841 54.403 55.300 -0.093 0.000 0.910 316 M CB 2.418 35.007 32.600 -0.019 0.000 1.725 316 M HN 0.512 nan 8.290 nan 0.000 0.477 317 L N 3.325 124.480 121.223 -0.113 0.000 2.410 317 L HA 0.695 5.029 4.340 -0.009 0.000 0.270 317 L C -1.924 174.930 176.870 -0.025 0.000 0.983 317 L CA 0.255 55.015 54.840 -0.133 0.000 0.822 317 L CB 2.098 44.047 42.059 -0.182 0.000 1.285 317 L HN 0.788 nan 8.230 nan 0.000 0.409 318 D N 3.103 123.530 120.400 0.045 0.000 2.787 318 D HA 0.710 5.345 4.640 -0.009 0.000 0.246 318 D C -1.756 174.644 176.300 0.166 0.000 1.150 318 D CA -0.250 53.829 54.000 0.131 0.000 0.864 318 D CB 2.034 42.951 40.800 0.195 0.000 1.481 318 D HN 0.364 nan 8.370 nan 0.000 0.509 319 V N 3.984 124.016 119.914 0.197 0.000 2.686 319 V HA 0.566 4.680 4.120 -0.009 0.000 0.306 319 V C -0.272 175.985 176.094 0.272 0.000 1.065 319 V CA -0.803 61.647 62.300 0.249 0.000 0.894 319 V CB 1.929 33.892 31.823 0.234 0.000 1.004 319 V HN 0.525 nan 8.190 nan 0.000 0.424 320 R N 3.663 124.314 120.500 0.252 0.000 2.637 320 R HA 0.707 5.041 4.340 -0.009 0.000 0.291 320 R C -0.866 175.554 176.300 0.200 0.000 0.963 320 R CA -0.714 55.480 56.100 0.156 0.000 0.901 320 R CB 2.434 32.740 30.300 0.011 0.000 1.160 320 R HN 0.731 nan 8.270 nan 0.000 0.457 321 M N 2.850 122.516 119.600 0.110 0.000 2.085 321 M HA 0.322 4.797 4.480 -0.009 0.000 0.309 321 M C -1.717 174.557 176.300 -0.043 0.000 0.947 321 M CA -0.511 54.768 55.300 -0.035 0.000 0.918 321 M CB 1.330 33.965 32.600 0.058 0.000 1.504 321 M HN 0.456 nan 8.290 nan 0.000 0.420 322 D N 4.831 125.170 120.400 -0.103 0.000 2.248 322 D HA 0.683 5.317 4.640 -0.009 0.000 0.246 322 D C -1.530 174.794 176.300 0.039 0.000 1.027 322 D CA 0.424 54.378 54.000 -0.078 0.000 0.853 322 D CB 1.321 42.078 40.800 -0.071 0.000 1.243 322 D HN 0.540 nan 8.370 nan 0.000 0.462 323 Y N -1.510 118.711 120.300 -0.131 0.000 2.741 323 Y HA 0.428 4.971 4.550 -0.011 0.000 0.339 323 Y C -1.596 174.268 175.900 -0.061 0.000 1.226 323 Y CA -1.295 56.745 58.100 -0.101 0.000 1.072 323 Y CB 0.643 38.993 38.460 -0.184 0.000 1.331 323 Y HN 0.014 nan 8.280 nan 0.000 0.453 324 Q N 1.915 121.777 119.800 0.104 0.000 2.256 324 Q HA 0.333 4.667 4.340 -0.009 0.000 0.254 324 Q C -1.188 174.865 176.000 0.087 0.000 0.916 324 Q CA -0.308 55.514 55.803 0.031 0.000 0.932 324 Q CB 2.070 30.849 28.738 0.067 0.000 1.207 324 Q HN 0.856 nan 8.270 nan 0.000 0.426 325 E N 1.984 122.186 120.200 0.004 0.000 2.244 325 E HA 0.147 4.492 4.350 -0.009 0.000 0.260 325 E C -0.712 175.896 176.600 0.013 0.000 0.884 325 E CA -0.097 56.330 56.400 0.046 0.000 0.777 325 E CB 0.654 30.383 29.700 0.048 0.000 1.197 325 E HN 0.557 nan 8.360 nan 0.000 0.416 326 Q N 2.295 122.109 119.800 0.023 0.000 2.452 326 Q HA -0.295 4.040 4.340 -0.009 0.000 0.248 326 Q C 0.644 176.649 176.000 0.008 0.000 0.874 326 Q CA 0.921 56.732 55.803 0.013 0.000 1.208 326 Q CB -1.470 27.273 28.738 0.007 0.000 1.569 326 Q HN 1.060 nan 8.270 nan 0.000 0.579 327 G N 0.090 108.896 108.800 0.010 0.000 2.163 327 G HA2 -0.284 3.670 3.960 -0.009 0.000 0.213 327 G HA3 -0.284 3.670 3.960 -0.009 0.000 0.213 327 G C -0.153 174.742 174.900 -0.008 0.000 0.991 327 G CA 0.197 45.301 45.100 0.006 0.000 0.653 327 G HN 0.430 nan 8.290 nan 0.000 0.518 328 K N -0.305 120.081 120.400 -0.023 0.000 2.371 328 K HA 0.761 5.075 4.320 -0.009 0.000 0.251 328 K C -0.317 176.235 176.600 -0.081 0.000 0.934 328 K CA -1.256 55.005 56.287 -0.044 0.000 0.798 328 K CB 2.175 34.648 32.500 -0.045 0.000 1.204 328 K HN 0.026 nan 8.250 nan 0.000 0.427 329 K N 1.616 121.965 120.400 -0.085 0.000 2.451 329 K HA 0.103 4.417 4.320 -0.009 0.000 0.280 329 K C -1.157 175.326 176.600 -0.194 0.000 1.020 329 K CA -0.055 56.158 56.287 -0.123 0.000 1.008 329 K CB 0.591 33.038 32.500 -0.088 0.000 0.917 329 K HN 0.510 nan 8.250 nan 0.000 0.478 330 V N 3.280 122.997 119.914 -0.328 0.000 2.638 330 V HA 0.464 4.578 4.120 -0.009 0.000 0.306 330 V C -0.991 174.842 176.094 -0.434 0.000 1.052 330 V CA -0.845 61.189 62.300 -0.443 0.000 0.885 330 V CB 1.906 33.267 31.823 -0.769 0.000 0.999 330 V HN 0.792 nan 8.190 nan 0.000 0.424 331 S N 4.578 120.121 115.700 -0.262 0.000 2.733 331 S HA 0.561 5.025 4.470 -0.009 0.000 0.294 331 S C -0.913 173.633 174.600 -0.090 0.000 1.149 331 S CA -0.750 57.351 58.200 -0.166 0.000 1.034 331 S CB 0.699 63.827 63.200 -0.120 0.000 1.015 331 S HN 0.678 nan 8.310 nan 0.000 0.486 332 K N 3.299 123.680 120.400 -0.030 0.000 2.206 332 K HA 0.222 4.537 4.320 -0.009 0.000 0.264 332 K C -0.584 176.068 176.600 0.087 0.000 0.967 332 K CA -0.658 55.654 56.287 0.041 0.000 0.844 332 K CB 1.344 33.895 32.500 0.085 0.000 1.099 332 K HN 0.733 nan 8.250 nan 0.000 0.441 333 H N 4.700 123.761 119.070 -0.016 0.000 2.745 333 H HA 0.097 4.646 4.556 -0.012 0.000 0.235 333 H C 1.381 176.674 175.328 -0.058 0.000 1.815 333 H CA -0.438 55.599 56.048 -0.019 0.000 1.321 333 H CB -0.102 29.654 29.762 -0.011 0.000 1.716 333 H HN 0.636 nan 8.280 nan 0.000 0.546 334 I N 0.131 120.695 120.570 -0.010 0.000 2.493 334 I HA -0.026 4.138 4.170 -0.009 0.000 0.254 334 I C -0.298 175.659 176.117 -0.267 0.000 1.160 334 I CA 0.511 61.601 61.300 -0.349 0.000 1.445 334 I CB 0.234 37.679 38.000 -0.924 0.000 1.086 334 I HN 0.110 nan 8.210 nan 0.000 0.433 335 V N 2.986 122.836 119.914 -0.106 0.000 2.419 335 V HA 0.295 4.410 4.120 -0.009 0.000 0.287 335 V C -0.678 175.340 176.094 -0.127 0.000 1.017 335 V CA -0.558 61.692 62.300 -0.083 0.000 0.844 335 V CB 1.029 32.826 31.823 -0.045 0.000 1.011 335 V HN 0.278 nan 8.190 nan 0.000 0.429 336 N N 5.140 123.665 118.700 -0.292 0.000 2.521 336 N HA 0.152 4.887 4.740 -0.009 0.000 0.236 336 N C 0.442 175.836 175.510 -0.193 0.000 1.067 336 N CA 0.006 52.743 53.050 -0.522 0.000 0.939 336 N CB 0.179 38.297 38.487 -0.615 0.000 1.201 336 N HN 0.655 nan 8.380 nan 0.000 0.511 337 N N 1.970 120.639 118.700 -0.051 0.000 2.696 337 N HA -0.204 4.530 4.740 -0.009 0.000 0.271 337 N C -0.945 174.546 175.510 -0.033 0.000 0.997 337 N CA 0.836 53.884 53.050 -0.004 0.000 0.801 337 N CB -0.272 38.219 38.487 0.008 0.000 0.913 337 N HN 0.640 nan 8.380 nan 0.000 0.557 338 E N 0.954 121.129 120.200 -0.042 0.000 2.194 338 E HA 0.094 4.438 4.350 -0.009 0.000 0.284 338 E C 0.681 177.253 176.600 -0.047 0.000 1.035 338 E CA -0.346 56.025 56.400 -0.048 0.000 0.836 338 E CB 1.476 31.143 29.700 -0.055 0.000 1.070 338 E HN 0.234 nan 8.360 nan 0.000 0.401 339 K N 3.897 124.274 120.400 -0.039 0.000 2.401 339 K HA 0.271 4.586 4.320 -0.009 0.000 0.278 339 K C -0.336 176.237 176.600 -0.046 0.000 1.018 339 K CA 0.077 56.341 56.287 -0.039 0.000 0.981 339 K CB 0.461 32.943 32.500 -0.030 0.000 0.933 339 K HN 0.580 nan 8.250 nan 0.000 0.477 340 I N 3.438 123.976 120.570 -0.053 0.000 2.947 340 I HA 0.189 4.353 4.170 -0.009 0.000 0.301 340 I C -1.700 174.392 176.117 -0.042 0.000 1.453 340 I CA -0.954 60.316 61.300 -0.051 0.000 0.984 340 I CB 1.534 39.491 38.000 -0.072 0.000 1.333 340 I HN 0.555 nan 8.210 nan 0.000 0.475 341 L N 6.489 127.705 121.223 -0.013 0.000 2.265 341 L HA 0.584 4.918 4.340 -0.009 0.000 0.288 341 L C -0.636 176.270 176.870 0.060 0.000 1.058 341 L CA -0.369 54.487 54.840 0.028 0.000 0.809 341 L CB 1.307 43.406 42.059 0.066 0.000 1.179 341 L HN 0.410 nan 8.230 nan 0.000 0.429 342 I N 3.258 123.890 120.570 0.103 0.000 2.611 342 I HA 0.710 4.875 4.170 -0.009 0.000 0.287 342 I C -0.220 176.115 176.117 0.364 0.000 1.184 342 I CA 0.154 61.535 61.300 0.135 0.000 1.054 342 I CB 1.582 39.530 38.000 -0.086 0.000 1.257 342 I HN 0.731 nan 8.210 nan 0.000 0.435 343 G N 6.545 115.581 108.800 0.395 0.000 2.302 343 G HA2 0.187 4.141 3.960 -0.009 0.000 0.276 343 G HA3 0.187 4.141 3.960 -0.009 0.000 0.276 343 G C -1.774 173.339 174.900 0.355 0.000 1.316 343 G CA -1.069 44.299 45.100 0.446 0.000 0.988 343 G HN 0.677 nan 8.290 nan 0.000 0.479 344 R N -0.527 120.135 120.500 0.270 0.000 2.651 344 R HA 0.442 4.776 4.340 -0.009 0.000 0.278 344 R C -0.828 175.167 176.300 -0.507 0.000 1.010 344 R CA -1.045 54.942 56.100 -0.188 0.000 0.896 344 R CB 1.702 31.993 30.300 -0.016 0.000 1.211 344 R HN 0.453 nan 8.270 nan 0.000 0.456 345 N N 2.054 120.340 118.700 -0.690 0.000 2.971 345 N HA 0.030 4.765 4.740 -0.009 0.000 0.294 345 N C -1.226 174.301 175.510 0.029 0.000 1.210 345 N CA 0.455 53.306 53.050 -0.332 0.000 1.157 345 N CB 0.031 38.441 38.487 -0.129 0.000 1.450 345 N HN 0.434 nan 8.380 nan 0.000 0.527 346 D N -0.242 120.157 120.400 -0.002 0.000 2.467 346 D HA 0.102 4.736 4.640 -0.009 0.000 0.245 346 D C 0.937 177.274 176.300 0.062 0.000 1.038 346 D CA -0.512 53.464 54.000 -0.040 0.000 1.038 346 D CB 1.214 41.906 40.800 -0.181 0.000 1.278 346 D HN 0.383 nan 8.370 nan 0.000 0.564 347 E N -0.330 119.876 120.200 0.009 0.000 2.051 347 E HA -0.083 4.261 4.350 -0.009 0.000 0.189 347 E C -0.391 176.181 176.600 -0.047 0.000 0.979 347 E CA 0.558 56.982 56.400 0.040 0.000 0.803 347 E CB 0.277 29.981 29.700 0.007 0.000 0.761 347 E HN 0.293 nan 8.360 nan 0.000 0.451 348 D N -0.551 119.773 120.400 -0.127 0.000 2.348 348 D HA 0.249 4.883 4.640 -0.009 0.000 0.249 348 D C 0.228 176.309 176.300 -0.365 0.000 1.110 348 D CA 0.217 54.108 54.000 -0.180 0.000 0.967 348 D CB 1.402 42.101 40.800 -0.167 0.000 1.139 348 D HN 0.238 nan 8.370 nan 0.000 0.466 349 G N -0.654 107.897 108.800 -0.416 0.000 3.086 349 G HA2 0.372 4.326 3.960 -0.009 0.000 0.159 349 G HA3 0.372 4.326 3.960 -0.009 0.000 0.159 349 G C -0.957 173.320 174.900 -1.039 0.000 1.654 349 G CA 0.063 44.683 45.100 -0.800 0.000 1.078 349 G HN 0.451 nan 8.290 nan 0.000 0.558 350 Y N -1.531 118.645 120.300 -0.207 0.000 2.576 350 Y HA 0.592 5.138 4.550 -0.007 0.000 0.346 350 Y C -0.793 175.220 175.900 0.189 0.000 1.018 350 Y CA -1.172 56.865 58.100 -0.106 0.000 1.050 350 Y CB 1.978 40.153 38.460 -0.476 0.000 1.280 350 Y HN 0.696 nan 8.280 nan 0.000 0.474 351 Y N -0.423 120.040 120.300 0.272 0.000 2.545 351 Y HA 0.718 5.263 4.550 -0.009 0.000 0.348 351 Y C -1.649 174.374 175.900 0.205 0.000 1.002 351 Y CA -2.496 55.764 58.100 0.268 0.000 1.039 351 Y CB 1.169 39.736 38.460 0.180 0.000 1.271 351 Y HN 0.568 nan 8.280 nan 0.000 0.467 352 F N 3.280 123.242 119.950 0.019 0.000 2.375 352 F HA 0.686 5.207 4.527 -0.010 0.000 0.333 352 F C -0.717 174.922 175.800 -0.268 0.000 1.104 352 F CA -0.346 57.380 58.000 -0.456 0.000 1.149 352 F CB 0.922 39.498 39.000 -0.706 0.000 1.190 352 F HN 0.597 nan 8.300 nan 0.000 0.533 353 K N 6.723 126.349 120.400 -1.290 0.000 2.527 353 K HA 0.457 4.772 4.320 -0.009 0.000 0.260 353 K C -1.576 174.289 176.600 -1.224 0.000 0.937 353 K CA -0.766 55.035 56.287 -0.812 0.000 0.826 353 K CB 2.820 35.078 32.500 -0.403 0.000 1.359 353 K HN 0.702 nan 8.250 nan 0.000 0.434 354 F N -1.804 117.677 119.950 -0.782 0.000 2.643 354 F HA 0.832 5.353 4.527 -0.010 0.000 0.314 354 F C 0.067 175.433 175.800 -0.722 0.000 1.096 354 F CA -0.744 56.828 58.000 -0.713 0.000 0.953 354 F CB 2.068 40.754 39.000 -0.524 0.000 1.345 354 F HN 0.740 nan 8.300 nan 0.000 0.468 355 G N 1.480 109.925 108.800 -0.592 0.000 2.181 355 G HA2 0.129 4.084 3.960 -0.009 0.000 0.098 355 G HA3 0.129 4.084 3.960 -0.009 0.000 0.098 355 G C -1.958 172.702 174.900 -0.401 0.000 1.237 355 G CA -0.521 43.751 45.100 -1.381 0.000 1.238 355 G HN 0.825 nan 8.290 nan 0.000 0.468 356 I N 0.865 121.305 120.570 -0.217 0.000 2.466 356 I HA 0.484 4.648 4.170 -0.009 0.000 0.289 356 I C -1.346 174.879 176.117 0.180 0.000 1.026 356 I CA -0.589 60.751 61.300 0.067 0.000 1.078 356 I CB 2.341 40.347 38.000 0.010 0.000 1.249 356 I HN 0.592 nan 8.210 nan 0.000 0.429 357 Y N 6.695 127.033 120.300 0.064 0.000 2.594 357 Y HA 0.435 4.979 4.550 -0.010 0.000 0.338 357 Y C -0.195 175.764 175.900 0.098 0.000 1.019 357 Y CA -1.045 57.092 58.100 0.063 0.000 1.306 357 Y CB 0.927 39.414 38.460 0.045 0.000 1.094 357 Y HN 0.548 nan 8.280 nan 0.000 0.534 358 R N 5.620 126.182 120.500 0.103 0.000 2.242 358 R HA 0.404 4.739 4.340 -0.009 0.000 0.334 358 R C -0.782 175.432 176.300 -0.143 0.000 1.071 358 R CA -0.220 55.883 56.100 0.006 0.000 0.922 358 R CB 0.310 30.643 30.300 0.055 0.000 1.023 358 R HN 0.525 nan 8.270 nan 0.000 0.458 359 V N 1.251 121.055 119.914 -0.182 0.000 3.229 359 V HA 0.800 4.914 4.120 -0.009 0.000 0.310 359 V C 0.818 176.869 176.094 -0.073 0.000 1.206 359 V CA -0.238 61.938 62.300 -0.206 0.000 1.051 359 V CB 1.349 32.992 31.823 -0.300 0.000 1.183 359 V HN 0.846 nan 8.190 nan 0.000 0.466 360 G N 0.537 109.305 108.800 -0.053 0.000 2.176 360 G HA2 -0.256 3.698 3.960 -0.009 0.000 0.252 360 G HA3 -0.256 3.698 3.960 -0.009 0.000 0.252 360 G C 0.279 175.177 174.900 -0.004 0.000 1.024 360 G CA 1.259 46.348 45.100 -0.019 0.000 0.755 360 G HN 2.182 nan 8.290 nan 0.000 0.507 361 D N -1.114 119.287 120.400 0.002 0.000 2.708 361 D HA -0.153 4.482 4.640 -0.009 0.000 0.236 361 D C 0.349 176.654 176.300 0.009 0.000 1.146 361 D CA 1.844 55.852 54.000 0.013 0.000 0.662 361 D CB -1.096 39.717 40.800 0.021 0.000 1.059 361 D HN 1.102 nan 8.370 nan 0.000 0.428 362 S N -1.025 114.679 115.700 0.006 0.000 2.565 362 S HA 0.665 5.130 4.470 -0.009 0.000 0.290 362 S C 1.051 175.658 174.600 0.012 0.000 1.150 362 S CA 0.255 58.460 58.200 0.007 0.000 1.058 362 S CB 1.502 64.707 63.200 0.009 0.000 1.032 362 S HN 0.423 nan 8.310 nan 0.000 0.510 363 T N 0.555 115.114 114.554 0.009 0.000 3.170 363 T HA 0.281 4.625 4.350 -0.009 0.000 0.288 363 T C -0.038 174.663 174.700 0.003 0.000 0.992 363 T CA -0.227 61.879 62.100 0.011 0.000 0.909 363 T CB -0.314 68.560 68.868 0.010 0.000 1.133 363 T HN 0.342 nan 8.240 nan 0.000 0.530 364 V N 3.811 123.723 119.914 -0.003 0.000 2.529 364 V HA 0.236 4.350 4.120 -0.009 0.000 0.292 364 V C -2.065 174.022 176.094 -0.012 0.000 1.028 364 V CA -1.495 60.795 62.300 -0.016 0.000 1.074 364 V CB 0.247 32.053 31.823 -0.028 0.000 0.958 364 V HN 0.311 nan 8.190 nan 0.000 0.481 365 P HA 0.100 nan 4.420 nan 0.000 0.265 365 P C -0.767 176.516 177.300 -0.029 0.000 1.187 365 P CA 0.276 63.361 63.100 -0.024 0.000 0.766 365 P CB 0.434 32.113 31.700 -0.035 0.000 0.820 366 V N 3.378 123.266 119.914 -0.042 0.000 2.638 366 V HA 0.521 4.636 4.120 -0.009 0.000 0.306 366 V C -0.555 175.434 176.094 -0.175 0.000 1.052 366 V CA -0.314 61.934 62.300 -0.087 0.000 0.885 366 V CB 2.162 33.936 31.823 -0.082 0.000 0.999 366 V HN 0.740 nan 8.190 nan 0.000 0.424 367 C N 6.715 125.889 119.300 -0.212 0.000 2.832 367 C HA 0.843 5.297 4.460 -0.009 0.000 0.383 367 C C -1.285 173.647 174.990 -0.097 0.000 1.046 367 C CA -0.667 58.234 59.018 -0.195 0.000 1.242 367 C CB 0.171 27.875 27.740 -0.060 0.000 1.693 367 C HN 1.005 nan 8.230 nan 0.000 0.497 368 Y N 3.010 123.363 120.300 0.089 0.000 2.750 368 Y HA 0.696 5.241 4.550 -0.008 0.000 0.335 368 Y C -0.890 175.070 175.900 0.101 0.000 1.252 368 Y CA -1.061 57.074 58.100 0.058 0.000 1.064 368 Y CB 0.716 39.172 38.460 -0.006 0.000 1.321 368 Y HN 0.497 nan 8.280 nan 0.000 0.451 369 N N 0.259 119.154 118.700 0.325 0.000 2.335 369 N HA 0.781 5.516 4.740 -0.009 0.000 0.304 369 N C -1.736 173.928 175.510 0.256 0.000 1.135 369 N CA -0.609 52.599 53.050 0.263 0.000 0.817 369 N CB 2.216 40.760 38.487 0.096 0.000 1.294 369 N HN 0.652 nan 8.380 nan 0.000 0.497 370 L N 0.650 122.077 121.223 0.340 0.000 2.393 370 L HA 0.985 5.319 4.340 -0.009 0.000 0.260 370 L C -0.566 176.473 176.870 0.282 0.000 1.002 370 L CA -0.626 54.307 54.840 0.155 0.000 0.818 370 L CB 2.013 43.661 42.059 -0.685 0.000 1.369 370 L HN 0.710 nan 8.230 nan 0.000 0.412 371 A N 0.285 123.281 122.820 0.293 0.000 2.438 371 A HA 0.629 4.943 4.320 -0.009 0.000 0.301 371 A C 0.116 177.923 177.584 0.371 0.000 1.101 371 A CA -0.056 52.159 52.037 0.295 0.000 0.621 371 A CB 0.371 19.252 19.000 -0.198 0.000 1.350 371 A HN 1.341 nan 8.150 nan 0.000 0.496 372 G N -1.308 107.759 108.800 0.445 0.000 2.356 372 G HA2 -0.148 3.806 3.960 -0.009 0.000 0.296 372 G HA3 -0.148 3.806 3.960 -0.009 0.000 0.296 372 G C -0.044 175.163 174.900 0.511 0.000 1.022 372 G CA 1.069 46.465 45.100 0.493 0.000 0.961 372 G HN 2.030 nan 8.290 nan 0.000 0.510 373 Y N 1.316 121.931 120.300 0.526 0.000 2.309 373 Y HA 0.531 5.075 4.550 -0.010 0.000 0.327 373 Y C 0.550 176.498 175.900 0.080 0.000 1.172 373 Y CA -0.406 57.872 58.100 0.297 0.000 1.280 373 Y CB 1.271 39.894 38.460 0.272 0.000 1.234 373 Y HN 0.851 nan 8.280 nan 0.000 0.512 374 S N 4.246 119.397 115.700 -0.916 0.000 2.537 374 S HA 0.621 5.085 4.470 -0.009 0.000 0.271 374 S C -1.780 172.282 174.600 -0.896 0.000 1.148 374 S CA -1.069 56.702 58.200 -0.717 0.000 0.868 374 S CB 1.740 64.794 63.200 -0.242 0.000 1.115 374 S HN 0.767 nan 8.310 nan 0.000 0.461 375 E N 1.312 121.145 120.200 -0.612 0.000 2.292 375 E HA 0.770 5.114 4.350 -0.009 0.000 0.272 375 E C -1.051 175.401 176.600 -0.248 0.000 0.881 375 E CA -1.198 54.935 56.400 -0.445 0.000 0.754 375 E CB 1.997 31.482 29.700 -0.360 0.000 1.201 375 E HN 0.746 nan 8.360 nan 0.000 0.425 376 R N 1.425 121.789 120.500 -0.227 0.000 2.888 376 R HA 0.554 4.888 4.340 -0.009 0.000 0.264 376 R C -0.921 175.317 176.300 -0.103 0.000 1.045 376 R CA -1.100 54.927 56.100 -0.122 0.000 0.962 376 R CB 1.650 31.901 30.300 -0.082 0.000 1.210 376 R HN 0.512 nan 8.270 nan 0.000 0.479 377 L N 0.745 121.942 121.223 -0.043 0.000 2.325 377 L HA 0.488 4.822 4.340 -0.009 0.000 0.279 377 L C -0.354 176.526 176.870 0.016 0.000 1.054 377 L CA 0.206 55.042 54.840 -0.007 0.000 0.804 377 L CB 1.132 43.195 42.059 0.008 0.000 1.200 377 L HN 0.805 nan 8.230 nan 0.000 0.436 378 E N 0.000 120.233 120.200 0.054 0.000 2.725 378 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 378 E CA 0.000 56.447 56.400 0.079 0.000 0.976 378 E CB 0.000 29.752 29.700 0.087 0.000 0.812 378 E HN 0.000 nan 8.360 nan 0.000 0.440