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 2dro_1_A DATA FIRST_RESID 6 DATA SEQUENCE EGAFYTREYR NLFKEFGYSE AEIQERVKDT WEQLFGDNPE TKIYYEVGDD DATA SEQUENCE LGYLLDTGNL DVRTEGMSYG MMMAVQMDRK DIFDRIWNWT MKNMYMTEGV DATA SEQUENCE HAGYFAWSCQ PDGTKNSWGP APDGEEYFAL ALFFASHRWG DGDEQPFNYS DATA SEQUENCE EQARKLLHTC VHNGEGGPGH PMWNRDNKLI KFIPEVEFSD PSYHLPHFYE DATA SEQUENCE LFSLWANEED RVFWKEAAEA SREYLKIACH PETGLAPEYA YYDGTPNDEK DATA SEQUENCE GYGHFFSCSY RVAANIGLDA EWFGGSEWSA EEINKIQAFF ADKEPEDYRR DATA SEQUENCE YKIDGEPFEE KSLHPVGLIA TNAMGSLASV DGPYAKANVD LFWNTPVRTG DATA SEQUENCE NRRYYDNCLY LFAMLALSGN FKIWFP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.672 176.600 0.121 0.000 1.382 6 E CA 0.000 56.426 56.400 0.043 0.000 0.976 6 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 7 G N 0.782 109.740 108.800 0.263 0.000 2.634 7 G HA2 0.373 4.333 3.960 -0.001 0.000 0.255 7 G HA3 0.373 4.333 3.960 -0.001 0.000 0.255 7 G C 0.964 175.881 174.900 0.028 0.000 1.205 7 G CA -0.219 44.977 45.100 0.161 0.000 0.884 7 G HN 0.723 nan 8.290 nan 0.000 0.549 8 A N 0.469 123.185 122.820 -0.173 0.000 2.019 8 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 8 A C 1.978 179.288 177.584 -0.457 0.000 1.164 8 A CA 1.724 53.463 52.037 -0.496 0.000 0.644 8 A CB -0.544 17.839 19.000 -1.027 0.000 0.805 8 A HN 0.831 nan 8.150 nan 0.000 0.449 9 F N -0.381 119.214 119.950 -0.592 0.000 2.154 9 F HA -0.257 4.270 4.527 -0.001 0.000 0.301 9 F C 1.871 177.347 175.800 -0.541 0.000 1.087 9 F CA 1.986 59.600 58.000 -0.644 0.000 1.274 9 F CB -0.224 38.062 39.000 -1.189 0.000 1.009 9 F HN 0.345 nan 8.300 nan 0.000 0.485 10 Y N -0.443 119.792 120.300 -0.109 0.000 2.301 10 Y HA -0.022 4.527 4.550 -0.001 0.000 0.295 10 Y C 2.806 178.569 175.900 -0.227 0.000 1.119 10 Y CA 1.319 59.333 58.100 -0.144 0.000 1.162 10 Y CB -1.172 37.303 38.460 0.025 0.000 1.046 10 Y HN 0.105 nan 8.280 nan 0.000 0.538 11 T N -2.993 111.517 114.554 -0.073 0.000 3.054 11 T HA 0.063 4.412 4.350 -0.001 0.000 0.259 11 T C 0.917 175.489 174.700 -0.214 0.000 1.092 11 T CA 0.138 62.163 62.100 -0.125 0.000 1.121 11 T CB -0.035 68.769 68.868 -0.106 0.000 0.912 11 T HN 0.127 nan 8.240 nan 0.000 0.489 12 R N 0.979 121.286 120.500 -0.321 0.000 3.863 12 R HA -0.124 4.216 4.340 -0.001 0.000 0.313 12 R C -0.826 175.322 176.300 -0.255 0.000 1.202 12 R CA 0.853 56.762 56.100 -0.318 0.000 0.852 12 R CB -2.807 27.334 30.300 -0.265 0.000 1.292 12 R HN 0.705 nan 8.270 nan 0.000 0.519 13 E N -0.035 119.969 120.200 -0.326 0.000 2.187 13 E HA 0.427 4.777 4.350 -0.001 0.000 0.268 13 E C -0.842 175.558 176.600 -0.334 0.000 0.896 13 E CA -0.652 55.634 56.400 -0.189 0.000 0.766 13 E CB 1.110 30.749 29.700 -0.102 0.000 1.142 13 E HN 0.043 nan 8.360 nan 0.000 0.408 14 Y N 1.086 121.371 120.300 -0.026 0.000 2.341 14 Y HA 0.269 4.819 4.550 -0.001 0.000 0.337 14 Y C 0.544 176.452 175.900 0.013 0.000 1.014 14 Y CA -0.908 57.197 58.100 0.010 0.000 1.111 14 Y CB 1.274 39.751 38.460 0.028 0.000 1.194 14 Y HN 0.308 nan 8.280 nan 0.000 0.462 15 R N 2.807 123.373 120.500 0.111 0.000 2.449 15 R HA 0.006 4.346 4.340 -0.001 0.000 0.296 15 R C -0.336 175.998 176.300 0.057 0.000 1.047 15 R CA -0.056 56.071 56.100 0.045 0.000 1.018 15 R CB 0.265 30.558 30.300 -0.012 0.000 0.962 15 R HN 0.645 nan 8.270 nan 0.000 0.428 16 N N 5.415 124.142 118.700 0.044 0.000 2.767 16 N HA -0.007 4.732 4.740 -0.001 0.000 0.238 16 N C 0.629 176.123 175.510 -0.027 0.000 1.083 16 N CA -0.170 52.915 53.050 0.059 0.000 0.964 16 N CB 0.715 39.269 38.487 0.111 0.000 1.252 16 N HN 0.615 nan 8.380 nan 0.000 0.512 17 L N 3.426 124.553 121.223 -0.160 0.000 2.131 17 L HA 0.049 4.389 4.340 -0.001 0.000 0.210 17 L C 1.292 177.989 176.870 -0.288 0.000 1.092 17 L CA 1.544 56.149 54.840 -0.391 0.000 0.759 17 L CB -0.606 41.137 42.059 -0.526 0.000 0.903 17 L HN 0.356 nan 8.230 nan 0.000 0.435 18 F N 0.288 120.235 119.950 -0.006 0.000 2.095 18 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 18 F C 2.602 178.514 175.800 0.187 0.000 1.104 18 F CA 1.924 60.000 58.000 0.126 0.000 1.232 18 F CB -0.863 38.193 39.000 0.094 0.000 0.987 18 F HN 0.117 nan 8.300 nan 0.000 0.475 19 K N 0.533 121.109 120.400 0.293 0.000 2.057 19 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 19 K C 1.924 178.604 176.600 0.133 0.000 1.050 19 K CA 1.651 58.052 56.287 0.190 0.000 0.935 19 K CB -0.187 32.396 32.500 0.138 0.000 0.715 19 K HN 0.277 nan 8.250 nan 0.000 0.439 20 E N -0.439 119.798 120.200 0.061 0.000 2.160 20 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 20 E C 1.212 177.949 176.600 0.229 0.000 0.991 20 E CA 0.797 57.222 56.400 0.043 0.000 0.810 20 E CB -0.023 29.611 29.700 -0.109 0.000 0.742 20 E HN 0.293 nan 8.360 nan 0.000 0.466 21 F N -0.352 119.662 119.950 0.107 0.000 2.692 21 F HA 0.253 4.780 4.527 -0.000 0.000 0.303 21 F C 1.581 177.355 175.800 -0.043 0.000 1.114 21 F CA 0.442 58.489 58.000 0.079 0.000 1.361 21 F CB 0.326 39.434 39.000 0.180 0.000 1.063 21 F HN 0.061 nan 8.300 nan 0.000 0.550 22 G N -1.011 107.859 108.800 0.116 0.000 2.176 22 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.232 22 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.232 22 G C 0.036 174.784 174.900 -0.254 0.000 0.986 22 G CA -0.566 44.475 45.100 -0.098 0.000 0.643 22 G HN 0.279 nan 8.290 nan 0.000 0.522 23 Y N 2.242 122.483 120.300 -0.098 0.000 2.346 23 Y HA 0.464 5.013 4.550 -0.001 0.000 0.330 23 Y C 1.409 177.243 175.900 -0.111 0.000 1.178 23 Y CA 0.202 58.149 58.100 -0.254 0.000 1.331 23 Y CB 1.027 39.155 38.460 -0.553 0.000 1.253 23 Y HN 0.363 nan 8.280 nan 0.000 0.529 24 S N 1.153 116.880 115.700 0.044 0.000 2.580 24 S HA 0.075 4.545 4.470 -0.001 0.000 0.274 24 S C 0.960 175.620 174.600 0.099 0.000 1.329 24 S CA -0.329 57.907 58.200 0.060 0.000 1.036 24 S CB 1.007 64.234 63.200 0.046 0.000 0.919 24 S HN 0.823 nan 8.310 nan 0.000 0.515 25 E N 2.912 123.166 120.200 0.090 0.000 2.097 25 E HA -0.230 4.119 4.350 -0.001 0.000 0.196 25 E C 1.990 178.649 176.600 0.099 0.000 1.000 25 E CA 1.424 57.883 56.400 0.098 0.000 0.804 25 E CB -0.778 28.968 29.700 0.077 0.000 0.740 25 E HN 0.785 nan 8.360 nan 0.000 0.454 26 A N 1.495 124.366 122.820 0.084 0.000 1.877 26 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 26 A C 2.174 179.821 177.584 0.105 0.000 1.186 26 A CA 1.555 53.641 52.037 0.080 0.000 0.620 26 A CB -0.362 18.676 19.000 0.064 0.000 0.822 26 A HN 0.172 nan 8.150 nan 0.000 0.443 27 E N -0.058 120.226 120.200 0.140 0.000 2.150 27 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 27 E C 1.958 178.726 176.600 0.281 0.000 0.985 27 E CA 0.939 57.471 56.400 0.219 0.000 0.814 27 E CB -0.380 29.495 29.700 0.292 0.000 0.752 27 E HN 0.746 nan 8.360 nan 0.000 0.466 28 I N 1.091 121.809 120.570 0.247 0.000 2.202 28 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 28 I C 2.860 179.053 176.117 0.126 0.000 1.091 28 I CA 1.165 62.592 61.300 0.211 0.000 1.368 28 I CB -0.322 37.802 38.000 0.206 0.000 1.058 28 I HN 0.105 nan 8.210 nan 0.000 0.410 29 Q N 1.141 121.009 119.800 0.113 0.000 2.077 29 Q HA -0.316 4.023 4.340 -0.001 0.000 0.206 29 Q C 2.188 178.220 176.000 0.054 0.000 0.989 29 Q CA 2.229 58.080 55.803 0.079 0.000 0.853 29 Q CB -0.145 28.634 28.738 0.067 0.000 0.907 29 Q HN 0.523 nan 8.270 nan 0.000 0.418 30 E N -0.347 119.885 120.200 0.052 0.000 2.077 30 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 30 E C 2.127 178.718 176.600 -0.016 0.000 0.989 30 E CA 1.045 57.460 56.400 0.026 0.000 0.800 30 E CB -0.000 29.722 29.700 0.037 0.000 0.746 30 E HN 0.111 nan 8.360 nan 0.000 0.452 31 R N 0.206 120.669 120.500 -0.062 0.000 2.092 31 R HA -0.071 4.269 4.340 -0.001 0.000 0.231 31 R C 2.153 178.395 176.300 -0.097 0.000 1.119 31 R CA 1.227 57.203 56.100 -0.206 0.000 0.970 31 R CB -0.610 29.366 30.300 -0.540 0.000 0.864 31 R HN 0.095 nan 8.270 nan 0.000 0.440 32 V N 0.987 120.895 119.914 -0.008 0.000 2.261 32 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 32 V C 2.372 178.525 176.094 0.098 0.000 1.047 32 V CA 2.218 64.564 62.300 0.077 0.000 1.015 32 V CB -0.559 31.329 31.823 0.107 0.000 0.642 32 V HN 0.388 nan 8.190 nan 0.000 0.446 33 K N -0.128 120.313 120.400 0.069 0.000 2.063 33 K HA -0.245 4.074 4.320 -0.001 0.000 0.208 33 K C 1.847 178.530 176.600 0.139 0.000 1.048 33 K CA 2.033 58.380 56.287 0.099 0.000 0.928 33 K CB -0.245 32.287 32.500 0.053 0.000 0.713 33 K HN 0.439 nan 8.250 nan 0.000 0.442 34 D N -0.156 120.278 120.400 0.057 0.000 2.144 34 D HA -0.113 4.527 4.640 -0.001 0.000 0.199 34 D C 1.769 178.079 176.300 0.016 0.000 0.984 34 D CA 1.418 55.430 54.000 0.019 0.000 0.834 34 D CB -0.402 40.371 40.800 -0.045 0.000 0.955 34 D HN 0.263 nan 8.370 nan 0.000 0.465 35 T N 0.476 115.050 114.554 0.034 0.000 2.674 35 T HA -0.177 4.172 4.350 -0.001 0.000 0.265 35 T C 1.668 176.426 174.700 0.097 0.000 1.039 35 T CA 1.000 63.119 62.100 0.032 0.000 1.150 35 T CB -0.425 68.523 68.868 0.133 0.000 0.864 35 T HN 0.371 nan 8.240 nan 0.000 0.427 36 W N 2.385 123.695 121.300 0.017 0.000 2.318 36 W HA -0.182 4.477 4.660 -0.001 0.000 0.313 36 W C 1.799 178.376 176.519 0.098 0.000 1.221 36 W CA 1.456 58.830 57.345 0.049 0.000 1.266 36 W CB -0.222 29.212 29.460 -0.043 0.000 1.150 36 W HN 0.235 nan 8.180 nan 0.000 0.496 37 E N 0.344 120.598 120.200 0.091 0.000 2.106 37 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 37 E C 2.094 178.627 176.600 -0.111 0.000 0.984 37 E CA 1.325 57.714 56.400 -0.019 0.000 0.806 37 E CB -0.667 29.082 29.700 0.081 0.000 0.750 37 E HN 0.585 nan 8.360 nan 0.000 0.458 38 Q N -0.277 119.459 119.800 -0.106 0.000 2.224 38 Q HA -0.104 4.236 4.340 -0.001 0.000 0.203 38 Q C 1.835 177.708 176.000 -0.212 0.000 0.970 38 Q CA 0.735 56.449 55.803 -0.149 0.000 0.865 38 Q CB 0.114 28.754 28.738 -0.163 0.000 0.922 38 Q HN 0.141 nan 8.270 nan 0.000 0.445 39 L N -2.081 118.998 121.223 -0.240 0.000 2.298 39 L HA 0.040 4.380 4.340 -0.001 0.000 0.209 39 L C 1.277 177.767 176.870 -0.634 0.000 1.084 39 L CA 1.417 56.030 54.840 -0.378 0.000 0.816 39 L CB 0.047 41.933 42.059 -0.288 0.000 0.967 39 L HN 0.102 nan 8.230 nan 0.000 0.460 40 F N -1.382 118.195 119.950 -0.621 0.000 2.724 40 F HA 0.399 4.926 4.527 -0.001 0.000 0.306 40 F C 1.518 177.109 175.800 -0.349 0.000 1.100 40 F CA -0.163 57.454 58.000 -0.639 0.000 1.255 40 F CB 0.035 38.169 39.000 -1.444 0.000 1.072 40 F HN -0.021 nan 8.300 nan 0.000 0.589 41 G N -0.094 108.603 108.800 -0.170 0.000 2.532 41 G HA2 0.268 4.227 3.960 -0.001 0.000 0.291 41 G HA3 0.268 4.227 3.960 -0.001 0.000 0.291 41 G C -1.016 173.820 174.900 -0.106 0.000 1.349 41 G CA -0.534 44.520 45.100 -0.077 0.000 1.038 41 G HN 0.199 nan 8.290 nan 0.000 0.518 42 D N -0.441 119.921 120.400 -0.063 0.000 2.619 42 D HA 0.129 4.769 4.640 -0.001 0.000 0.224 42 D C -0.371 175.888 176.300 -0.068 0.000 1.133 42 D CA -0.410 53.549 54.000 -0.069 0.000 1.017 42 D CB -0.179 40.600 40.800 -0.034 0.000 1.077 42 D HN 0.106 nan 8.370 nan 0.000 0.503 43 N N 2.361 121.001 118.700 -0.100 0.000 2.804 43 N HA 0.120 4.860 4.740 -0.001 0.000 0.251 43 N C -1.986 173.468 175.510 -0.093 0.000 1.250 43 N CA -1.240 51.757 53.050 -0.088 0.000 0.820 43 N CB 1.861 40.289 38.487 -0.099 0.000 1.156 43 N HN 0.113 nan 8.380 nan 0.000 0.512 44 P HA -0.153 nan 4.420 nan 0.000 0.217 44 P C 1.168 178.458 177.300 -0.016 0.000 1.148 44 P CA 1.261 64.347 63.100 -0.024 0.000 0.828 44 P CB 0.565 32.266 31.700 0.002 0.000 0.783 45 E N -1.249 118.933 120.200 -0.030 0.000 2.208 45 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 45 E C 1.729 178.307 176.600 -0.037 0.000 0.988 45 E CA 1.804 58.190 56.400 -0.023 0.000 0.828 45 E CB -0.771 28.913 29.700 -0.027 0.000 0.763 45 E HN 0.429 nan 8.360 nan 0.000 0.478 46 T N -2.573 111.937 114.554 -0.074 0.000 2.959 46 T HA 0.137 4.486 4.350 -0.001 0.000 0.254 46 T C 0.993 175.604 174.700 -0.147 0.000 1.003 46 T CA -0.373 61.663 62.100 -0.107 0.000 0.950 46 T CB 0.626 69.410 68.868 -0.141 0.000 1.090 46 T HN -0.123 nan 8.240 nan 0.000 0.503 47 K N 2.159 122.449 120.400 -0.183 0.000 2.414 47 K HA 0.209 4.529 4.320 -0.001 0.000 0.272 47 K C 0.772 177.174 176.600 -0.330 0.000 0.993 47 K CA 0.082 56.173 56.287 -0.328 0.000 0.964 47 K CB 0.364 32.621 32.500 -0.405 0.000 0.925 47 K HN 0.535 nan 8.250 nan 0.000 0.487 48 I N 0.330 120.626 120.570 -0.456 0.000 4.526 48 I HA 0.186 4.356 4.170 -0.001 0.000 0.330 48 I C -0.504 175.359 176.117 -0.423 0.000 1.323 48 I CA -0.702 60.435 61.300 -0.272 0.000 1.218 48 I CB 0.285 38.224 38.000 -0.102 0.000 1.233 48 I HN 0.402 nan 8.210 nan 0.000 0.430 49 Y N 2.312 122.049 120.300 -0.938 0.000 2.331 49 Y HA 0.630 5.180 4.550 -0.001 0.000 0.338 49 Y C -1.639 173.678 175.900 -0.972 0.000 0.992 49 Y CA -1.084 56.501 58.100 -0.858 0.000 1.121 49 Y CB 0.914 38.750 38.460 -1.039 0.000 1.184 49 Y HN 0.022 nan 8.280 nan 0.000 0.469 50 Y N 3.835 123.355 120.300 -1.299 0.000 2.391 50 Y HA 0.362 4.912 4.550 -0.001 0.000 0.341 50 Y C -0.150 174.972 175.900 -1.296 0.000 0.965 50 Y CA -1.075 56.321 58.100 -1.174 0.000 1.067 50 Y CB 1.711 39.553 38.460 -1.030 0.000 1.199 50 Y HN 0.595 nan 8.280 nan 0.000 0.450 51 E N 1.787 121.564 120.200 -0.705 0.000 2.277 51 E HA 0.632 4.982 4.350 -0.001 0.000 0.274 51 E C -1.405 175.109 176.600 -0.144 0.000 1.022 51 E CA -0.580 55.589 56.400 -0.385 0.000 0.853 51 E CB 1.228 30.836 29.700 -0.154 0.000 1.086 51 E HN 0.394 nan 8.360 nan 0.000 0.397 52 V N 3.917 123.833 119.914 0.005 0.000 2.483 52 V HA 0.515 4.634 4.120 -0.001 0.000 0.297 52 V C 0.630 176.797 176.094 0.122 0.000 1.027 52 V CA 0.024 62.391 62.300 0.112 0.000 0.855 52 V CB 0.791 32.774 31.823 0.266 0.000 0.995 52 V HN 1.033 nan 8.190 nan 0.000 0.424 53 G N 4.767 113.621 108.800 0.090 0.000 2.574 53 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.282 53 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.282 53 G C 0.254 175.203 174.900 0.081 0.000 1.257 53 G CA 0.644 45.792 45.100 0.080 0.000 0.956 53 G HN 0.664 nan 8.290 nan 0.000 0.560 54 D N 1.008 121.455 120.400 0.079 0.000 2.367 54 D HA 0.147 4.787 4.640 -0.001 0.000 0.207 54 D C 1.437 177.795 176.300 0.096 0.000 1.034 54 D CA 1.336 55.381 54.000 0.075 0.000 0.861 54 D CB 0.230 41.061 40.800 0.053 0.000 0.943 54 D HN 0.596 nan 8.370 nan 0.000 0.515 55 D N -0.422 120.053 120.400 0.125 0.000 2.538 55 D HA 0.087 4.727 4.640 -0.001 0.000 0.241 55 D C 0.340 176.777 176.300 0.229 0.000 1.297 55 D CA -0.114 53.980 54.000 0.157 0.000 0.804 55 D CB 0.127 41.008 40.800 0.136 0.000 1.122 55 D HN 0.076 nan 8.370 nan 0.000 0.519 56 L N -0.291 121.078 121.223 0.243 0.000 2.350 56 L HA 0.885 5.225 4.340 -0.001 0.000 0.260 56 L C 0.094 177.149 176.870 0.308 0.000 1.015 56 L CA -0.834 54.212 54.840 0.344 0.000 0.821 56 L CB 2.540 44.846 42.059 0.410 0.000 1.370 56 L HN 0.108 nan 8.230 nan 0.000 0.416 57 G N 0.314 109.320 108.800 0.343 0.000 2.579 57 G HA2 0.575 4.534 3.960 -0.001 0.000 0.292 57 G HA3 0.575 4.534 3.960 -0.001 0.000 0.292 57 G C -2.334 172.571 174.900 0.010 0.000 1.484 57 G CA -0.443 44.708 45.100 0.085 0.000 0.813 57 G HN 0.583 nan 8.290 nan 0.000 0.515 58 Y N -1.257 118.876 120.300 -0.278 0.000 2.625 58 Y HA 0.827 5.377 4.550 -0.001 0.000 0.338 58 Y C -1.629 174.189 175.900 -0.136 0.000 1.123 58 Y CA -1.798 56.074 58.100 -0.379 0.000 1.046 58 Y CB 1.263 39.079 38.460 -1.072 0.000 1.299 58 Y HN 0.467 nan 8.280 nan 0.000 0.464 59 L N 2.924 124.227 121.223 0.133 0.000 2.295 59 L HA 0.492 4.832 4.340 -0.001 0.000 0.285 59 L C -0.745 176.224 176.870 0.164 0.000 1.035 59 L CA -0.543 54.382 54.840 0.142 0.000 0.806 59 L CB 1.464 43.641 42.059 0.198 0.000 1.214 59 L HN 0.704 nan 8.230 nan 0.000 0.426 60 L N 3.611 124.948 121.223 0.191 0.000 2.264 60 L HA 0.357 4.697 4.340 -0.001 0.000 0.289 60 L C -0.086 176.630 176.870 -0.256 0.000 1.044 60 L CA -0.076 54.794 54.840 0.050 0.000 0.807 60 L CB 0.923 43.081 42.059 0.165 0.000 1.192 60 L HN 0.505 nan 8.230 nan 0.000 0.425 61 D N 2.961 123.008 120.400 -0.588 0.000 2.367 61 D HA -0.025 4.614 4.640 -0.001 0.000 0.255 61 D C 1.172 177.316 176.300 -0.260 0.000 1.300 61 D CA 0.527 53.998 54.000 -0.881 0.000 0.959 61 D CB 1.051 41.420 40.800 -0.718 0.000 1.064 61 D HN 0.792 nan 8.370 nan 0.000 0.509 62 T N 0.436 114.965 114.554 -0.043 0.000 2.833 62 T HA -0.085 4.264 4.350 -0.001 0.000 0.269 62 T C 1.956 176.695 174.700 0.065 0.000 1.054 62 T CA 0.972 63.104 62.100 0.055 0.000 1.135 62 T CB -0.314 68.638 68.868 0.140 0.000 0.869 62 T HN 0.321 nan 8.240 nan 0.000 0.466 63 G N 1.298 110.170 108.800 0.120 0.000 2.443 63 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.219 63 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.219 63 G C 1.544 176.489 174.900 0.075 0.000 1.131 63 G CA 0.485 45.664 45.100 0.131 0.000 0.775 63 G HN 0.577 nan 8.290 nan 0.000 0.547 64 N N -0.208 118.509 118.700 0.029 0.000 2.159 64 N HA 0.149 4.889 4.740 -0.001 0.000 0.217 64 N C 0.402 175.886 175.510 -0.043 0.000 1.223 64 N CA -0.156 52.898 53.050 0.006 0.000 0.896 64 N CB 0.988 39.489 38.487 0.024 0.000 1.064 64 N HN 0.163 nan 8.380 nan 0.000 0.518 65 L N 2.225 123.409 121.223 -0.065 0.000 3.660 65 L HA -0.249 4.091 4.340 -0.001 0.000 0.440 65 L C -0.816 175.975 176.870 -0.132 0.000 1.262 65 L CA 0.743 55.528 54.840 -0.092 0.000 0.837 65 L CB -1.813 40.206 42.059 -0.066 0.000 1.689 65 L HN 0.329 nan 8.230 nan 0.000 0.890 66 D N -1.842 118.453 120.400 -0.175 0.000 2.610 66 D HA 0.679 5.318 4.640 -0.001 0.000 0.271 66 D C -0.448 175.692 176.300 -0.266 0.000 1.174 66 D CA -0.607 53.265 54.000 -0.214 0.000 0.949 66 D CB 1.968 42.633 40.800 -0.226 0.000 1.430 66 D HN -0.168 nan 8.370 nan 0.000 0.467 67 V N 0.400 120.155 119.914 -0.266 0.000 2.384 67 V HA 0.529 4.648 4.120 -0.001 0.000 0.287 67 V C 0.114 176.109 176.094 -0.165 0.000 1.020 67 V CA -0.669 61.468 62.300 -0.271 0.000 0.850 67 V CB 1.096 32.645 31.823 -0.457 0.000 0.987 67 V HN 0.393 nan 8.190 nan 0.000 0.436 68 R N 1.800 122.230 120.500 -0.116 0.000 2.732 68 R HA 0.432 4.772 4.340 -0.001 0.000 0.278 68 R C 1.307 177.663 176.300 0.093 0.000 0.976 68 R CA -0.172 55.923 56.100 -0.008 0.000 0.963 68 R CB 1.783 32.113 30.300 0.051 0.000 1.150 68 R HN 0.842 nan 8.270 nan 0.000 0.478 69 T N -2.272 112.386 114.554 0.175 0.000 2.833 69 T HA -0.212 4.138 4.350 -0.001 0.000 0.269 69 T C 1.518 176.124 174.700 -0.157 0.000 1.054 69 T CA 1.376 63.572 62.100 0.161 0.000 1.135 69 T CB -0.090 68.960 68.868 0.304 0.000 0.869 69 T HN 0.731 nan 8.240 nan 0.000 0.466 70 E N 1.792 121.910 120.200 -0.137 0.000 2.049 70 E HA -0.147 4.203 4.350 -0.001 0.000 0.198 70 E C 2.478 178.738 176.600 -0.566 0.000 1.007 70 E CA 1.647 57.786 56.400 -0.435 0.000 0.809 70 E CB -0.959 28.610 29.700 -0.218 0.000 0.749 70 E HN 0.616 nan 8.360 nan 0.000 0.450 71 G N 0.642 109.402 108.800 -0.066 0.000 2.408 71 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 71 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 71 G C 1.561 176.561 174.900 0.166 0.000 1.150 71 G CA 0.884 46.110 45.100 0.209 0.000 0.776 71 G HN 0.168 nan 8.290 nan 0.000 0.542 72 M N 2.019 121.695 119.600 0.125 0.000 2.099 72 M HA -0.060 4.420 4.480 -0.001 0.000 0.262 72 M C 3.006 179.444 176.300 0.230 0.000 1.067 72 M CA 1.723 57.171 55.300 0.248 0.000 1.124 72 M CB -1.325 31.513 32.600 0.397 0.000 1.353 72 M HN 0.428 nan 8.290 nan 0.000 0.410 73 S N 0.093 115.705 115.700 -0.146 0.000 2.368 73 S HA -0.171 4.299 4.470 -0.001 0.000 0.225 73 S C 2.035 176.755 174.600 0.200 0.000 1.030 73 S CA 1.004 59.034 58.200 -0.283 0.000 0.999 73 S CB -0.845 61.788 63.200 -0.945 0.000 0.844 73 S HN 0.319 nan 8.310 nan 0.000 0.459 74 Y N 2.643 122.974 120.300 0.051 0.000 2.128 74 Y HA 0.069 4.618 4.550 -0.001 0.000 0.284 74 Y C 3.041 179.108 175.900 0.278 0.000 1.154 74 Y CA 0.322 58.557 58.100 0.226 0.000 1.149 74 Y CB -1.516 37.010 38.460 0.110 0.000 0.976 74 Y HN 0.413 nan 8.280 nan 0.000 0.505 75 G N -0.726 108.320 108.800 0.410 0.000 2.418 75 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 75 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 75 G C 1.781 176.888 174.900 0.345 0.000 1.158 75 G CA 1.079 46.426 45.100 0.412 0.000 0.771 75 G HN 0.316 nan 8.290 nan 0.000 0.545 76 M N -0.635 119.122 119.600 0.261 0.000 2.086 76 M HA -0.001 4.478 4.480 -0.001 0.000 0.261 76 M C 2.544 179.085 176.300 0.402 0.000 1.067 76 M CA 1.605 56.967 55.300 0.103 0.000 1.116 76 M CB -0.253 32.221 32.600 -0.210 0.000 1.348 76 M HN 0.305 nan 8.290 nan 0.000 0.407 77 M N 0.407 120.296 119.600 0.482 0.000 2.108 77 M HA -0.169 4.310 4.480 -0.001 0.000 0.261 77 M C 1.965 178.521 176.300 0.427 0.000 1.066 77 M CA 1.975 57.612 55.300 0.562 0.000 1.107 77 M CB -0.289 32.789 32.600 0.796 0.000 1.356 77 M HN 0.182 nan 8.290 nan 0.000 0.406 78 M N -0.752 119.073 119.600 0.374 0.000 2.117 78 M HA -0.127 4.353 4.480 -0.001 0.000 0.262 78 M C 2.206 178.586 176.300 0.134 0.000 1.065 78 M CA 1.794 57.217 55.300 0.204 0.000 1.114 78 M CB -0.724 31.982 32.600 0.176 0.000 1.361 78 M HN 0.442 nan 8.290 nan 0.000 0.408 79 A N -0.489 122.460 122.820 0.215 0.000 1.902 79 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 79 A C 2.312 180.014 177.584 0.196 0.000 1.181 79 A CA 1.833 53.981 52.037 0.186 0.000 0.623 79 A CB -1.127 18.081 19.000 0.348 0.000 0.818 79 A HN 0.331 nan 8.150 nan 0.000 0.443 80 V N -0.188 119.906 119.914 0.300 0.000 2.427 80 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 80 V C 2.464 178.389 176.094 -0.282 0.000 1.051 80 V CA 2.352 64.603 62.300 -0.083 0.000 1.048 80 V CB -0.569 31.075 31.823 -0.299 0.000 0.666 80 V HN 0.589 nan 8.190 nan 0.000 0.456 81 Q N -0.801 118.959 119.800 -0.068 0.000 2.124 81 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 81 Q C 1.953 177.862 176.000 -0.152 0.000 0.977 81 Q CA 1.347 57.133 55.803 -0.029 0.000 0.850 81 Q CB -0.332 28.414 28.738 0.013 0.000 0.901 81 Q HN 0.505 nan 8.270 nan 0.000 0.429 82 M N 0.161 119.599 119.600 -0.269 0.000 2.561 82 M HA 0.011 4.490 4.480 -0.001 0.000 0.238 82 M C -0.201 175.869 176.300 -0.382 0.000 1.131 82 M CA 0.313 55.336 55.300 -0.462 0.000 1.046 82 M CB -0.484 31.506 32.600 -1.017 0.000 1.532 82 M HN 0.078 nan 8.290 nan 0.000 0.497 83 D N 2.016 122.280 120.400 -0.227 0.000 2.699 83 D HA -0.162 4.477 4.640 -0.001 0.000 0.239 83 D C -0.540 175.737 176.300 -0.038 0.000 1.136 83 D CA 0.452 54.429 54.000 -0.039 0.000 0.668 83 D CB -0.224 40.499 40.800 -0.127 0.000 1.060 83 D HN 0.162 nan 8.370 nan 0.000 0.429 84 R N 0.974 121.458 120.500 -0.026 0.000 2.505 84 R HA 0.182 4.521 4.340 -0.001 0.000 0.284 84 R C 1.410 177.623 176.300 -0.146 0.000 1.324 84 R CA -0.443 55.583 56.100 -0.123 0.000 1.432 84 R CB 0.723 30.928 30.300 -0.157 0.000 1.107 84 R HN 0.273 nan 8.270 nan 0.000 0.587 85 K N 1.475 121.498 120.400 -0.629 0.000 2.147 85 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 85 K C 1.093 177.494 176.600 -0.333 0.000 1.049 85 K CA 1.957 57.587 56.287 -1.096 0.000 0.936 85 K CB 0.352 31.787 32.500 -1.775 0.000 0.722 85 K HN 0.390 nan 8.250 nan 0.000 0.446 86 D N 1.009 121.285 120.400 -0.207 0.000 2.104 86 D HA -0.237 4.402 4.640 -0.001 0.000 0.194 86 D C 1.961 178.322 176.300 0.102 0.000 0.994 86 D CA 1.425 55.402 54.000 -0.039 0.000 0.830 86 D CB -0.578 40.207 40.800 -0.025 0.000 0.959 86 D HN 0.361 nan 8.370 nan 0.000 0.452 87 I N -0.463 120.174 120.570 0.111 0.000 2.252 87 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 87 I C 2.518 178.792 176.117 0.261 0.000 1.102 87 I CA 0.671 62.057 61.300 0.144 0.000 1.385 87 I CB -0.348 37.663 38.000 0.018 0.000 1.064 87 I HN -0.129 nan 8.210 nan 0.000 0.414 88 F N 2.227 122.265 119.950 0.147 0.000 2.091 88 F HA -0.332 4.195 4.527 -0.001 0.000 0.299 88 F C 2.156 178.190 175.800 0.390 0.000 1.103 88 F CA 2.031 60.192 58.000 0.269 0.000 1.228 88 F CB -0.165 39.015 39.000 0.299 0.000 0.984 88 F HN 0.101 nan 8.300 nan 0.000 0.477 89 D N -0.255 120.532 120.400 0.645 0.000 2.178 89 D HA -0.103 4.537 4.640 -0.001 0.000 0.202 89 D C 2.385 179.038 176.300 0.588 0.000 0.974 89 D CA 0.940 55.380 54.000 0.732 0.000 0.841 89 D CB -0.320 40.718 40.800 0.397 0.000 0.953 89 D HN 0.330 nan 8.370 nan 0.000 0.478 90 R N 0.176 120.929 120.500 0.420 0.000 2.073 90 R HA -0.048 4.291 4.340 -0.001 0.000 0.234 90 R C 2.484 179.049 176.300 0.442 0.000 1.134 90 R CA 0.828 57.169 56.100 0.402 0.000 0.952 90 R CB -0.266 30.266 30.300 0.387 0.000 0.850 90 R HN 0.236 nan 8.270 nan 0.000 0.433 91 I N -0.560 120.263 120.570 0.422 0.000 2.202 91 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 91 I C 2.409 178.781 176.117 0.425 0.000 1.091 91 I CA 1.170 62.708 61.300 0.397 0.000 1.368 91 I CB -0.378 37.811 38.000 0.316 0.000 1.058 91 I HN 0.414 nan 8.210 nan 0.000 0.410 92 W N 2.094 123.479 121.300 0.141 0.000 2.388 92 W HA -0.238 4.421 4.660 -0.001 0.000 0.294 92 W C 2.274 178.863 176.519 0.117 0.000 1.212 92 W CA 1.369 58.751 57.345 0.061 0.000 1.271 92 W CB -0.174 29.321 29.460 0.058 0.000 1.126 92 W HN 0.192 nan 8.180 nan 0.000 0.535 93 N N 0.141 118.961 118.700 0.199 0.000 2.120 93 N HA -0.258 4.482 4.740 -0.001 0.000 0.188 93 N C 1.514 177.058 175.510 0.057 0.000 1.024 93 N CA 2.178 55.258 53.050 0.049 0.000 0.852 93 N CB -1.261 37.417 38.487 0.318 0.000 1.003 93 N HN 0.304 nan 8.380 nan 0.000 0.424 94 W N 0.871 122.203 121.300 0.053 0.000 2.358 94 W HA -0.119 4.541 4.660 -0.001 0.000 0.303 94 W C 2.213 178.732 176.519 -0.000 0.000 1.208 94 W CA 1.821 59.204 57.345 0.063 0.000 1.274 94 W CB -0.554 29.008 29.460 0.170 0.000 1.138 94 W HN -0.035 nan 8.180 nan 0.000 0.515 95 T N 0.683 115.448 114.554 0.352 0.000 2.708 95 T HA -0.254 4.095 4.350 -0.001 0.000 0.266 95 T C 1.834 176.509 174.700 -0.042 0.000 1.037 95 T CA 1.793 64.012 62.100 0.198 0.000 1.146 95 T CB -0.414 68.473 68.868 0.032 0.000 0.865 95 T HN -0.010 nan 8.240 nan 0.000 0.435 96 M N 0.894 120.258 119.600 -0.393 0.000 2.175 96 M HA 0.012 4.491 4.480 -0.001 0.000 0.264 96 M C 2.262 178.416 176.300 -0.243 0.000 1.063 96 M CA 1.415 56.453 55.300 -0.437 0.000 1.119 96 M CB -0.888 31.205 32.600 -0.844 0.000 1.377 96 M HN 0.207 nan 8.290 nan 0.000 0.415 97 K N 0.206 120.455 120.400 -0.252 0.000 2.025 97 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 97 K C 1.296 177.728 176.600 -0.279 0.000 1.049 97 K CA 1.802 57.938 56.287 -0.251 0.000 0.933 97 K CB 0.110 32.445 32.500 -0.276 0.000 0.714 97 K HN 0.420 nan 8.250 nan 0.000 0.438 98 N N -1.373 117.109 118.700 -0.364 0.000 2.407 98 N HA 0.128 4.867 4.740 -0.001 0.000 0.182 98 N C 1.338 176.733 175.510 -0.192 0.000 1.079 98 N CA 0.255 53.045 53.050 -0.434 0.000 0.882 98 N CB 0.448 38.316 38.487 -1.032 0.000 1.106 98 N HN 0.079 nan 8.380 nan 0.000 0.461 99 M N -0.745 118.851 119.600 -0.007 0.000 2.653 99 M HA 0.140 4.620 4.480 -0.001 0.000 0.259 99 M C -0.106 176.261 176.300 0.112 0.000 1.244 99 M CA -0.052 55.344 55.300 0.160 0.000 1.163 99 M CB 0.210 33.052 32.600 0.403 0.000 1.309 99 M HN 0.055 nan 8.290 nan 0.000 0.509 100 Y N 2.525 122.778 120.300 -0.078 0.000 2.620 100 Y HA 0.152 4.701 4.550 -0.001 0.000 0.330 100 Y C -0.327 175.329 175.900 -0.407 0.000 1.186 100 Y CA 0.307 58.126 58.100 -0.468 0.000 1.467 100 Y CB 0.349 38.507 38.460 -0.505 0.000 1.262 100 Y HN 0.070 nan 8.280 nan 0.000 0.550 101 M N 5.999 124.906 119.600 -1.156 0.000 2.180 101 M HA 0.170 4.650 4.480 -0.001 0.000 0.350 101 M C 0.816 176.510 176.300 -1.009 0.000 1.125 101 M CA -0.250 54.495 55.300 -0.924 0.000 1.031 101 M CB 1.600 33.782 32.600 -0.696 0.000 1.623 101 M HN 0.816 nan 8.290 nan 0.000 0.451 102 T N -1.304 112.850 114.554 -0.667 0.000 3.022 102 T HA 0.273 4.623 4.350 -0.001 0.000 0.250 102 T C 0.359 174.858 174.700 -0.335 0.000 1.060 102 T CA 0.090 61.932 62.100 -0.431 0.000 1.013 102 T CB 0.182 68.907 68.868 -0.237 0.000 0.982 102 T HN 0.644 nan 8.240 nan 0.000 0.508 103 E N 0.350 120.293 120.200 -0.427 0.000 2.299 103 E HA 0.596 4.945 4.350 -0.001 0.000 0.265 103 E C 0.175 176.657 176.600 -0.196 0.000 0.911 103 E CA -0.842 55.402 56.400 -0.260 0.000 0.789 103 E CB 1.897 31.507 29.700 -0.150 0.000 1.246 103 E HN 0.408 nan 8.360 nan 0.000 0.427 104 G N -0.242 108.604 108.800 0.078 0.000 2.760 104 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.246 104 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.246 104 G C 0.450 175.377 174.900 0.045 0.000 1.359 104 G CA -0.320 44.907 45.100 0.213 0.000 0.861 104 G HN 0.513 nan 8.290 nan 0.000 0.541 105 V N 0.037 119.961 119.914 0.016 0.000 2.759 105 V HA -0.004 4.116 4.120 -0.001 0.000 0.256 105 V C 1.871 177.840 176.094 -0.210 0.000 1.080 105 V CA 2.887 65.104 62.300 -0.138 0.000 1.101 105 V CB -0.626 31.087 31.823 -0.183 0.000 0.698 105 V HN 0.684 nan 8.190 nan 0.000 0.477 106 H N -0.128 119.021 119.070 0.131 0.000 2.487 106 H HA 0.579 5.134 4.556 -0.001 0.000 0.290 106 H C 0.849 176.120 175.328 -0.094 0.000 1.081 106 H CA 0.177 56.315 56.048 0.149 0.000 1.116 106 H CB 0.016 29.944 29.762 0.277 0.000 1.560 106 H HN 0.464 nan 8.280 nan 0.000 0.548 107 A N 0.726 123.461 122.820 -0.142 0.000 2.567 107 A HA 0.342 4.662 4.320 -0.001 0.000 0.240 107 A C 1.651 178.989 177.584 -0.410 0.000 1.053 107 A CA 1.000 52.839 52.037 -0.329 0.000 0.755 107 A CB -0.516 18.328 19.000 -0.261 0.000 0.978 107 A HN 0.743 nan 8.150 nan 0.000 0.507 108 G N 0.504 108.953 108.800 -0.584 0.000 2.213 108 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.236 108 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.236 108 G C 0.031 174.734 174.900 -0.327 0.000 0.991 108 G CA 0.536 45.396 45.100 -0.401 0.000 0.629 108 G HN 0.817 nan 8.290 nan 0.000 0.517 109 Y N -0.593 119.564 120.300 -0.238 0.000 2.618 109 Y HA 0.805 5.354 4.550 -0.001 0.000 0.326 109 Y C 0.293 175.976 175.900 -0.361 0.000 1.168 109 Y CA -2.053 55.989 58.100 -0.096 0.000 1.269 109 Y CB 0.581 39.089 38.460 0.079 0.000 1.388 109 Y HN 0.008 nan 8.280 nan 0.000 0.528 110 F N 0.283 120.427 119.950 0.324 0.000 2.444 110 F HA 0.623 5.150 4.527 -0.001 0.000 0.342 110 F C 0.264 176.185 175.800 0.201 0.000 1.121 110 F CA -1.345 56.799 58.000 0.239 0.000 0.997 110 F CB 0.993 40.217 39.000 0.374 0.000 1.130 110 F HN 0.487 nan 8.300 nan 0.000 0.454 111 A N 4.973 127.936 122.820 0.237 0.000 2.566 111 A HA -0.058 4.262 4.320 -0.001 0.000 0.245 111 A C 1.148 178.893 177.584 0.269 0.000 1.056 111 A CA -0.263 51.898 52.037 0.206 0.000 0.757 111 A CB -0.109 18.947 19.000 0.092 0.000 0.979 111 A HN 1.087 nan 8.150 nan 0.000 0.508 112 W N 2.572 123.949 121.300 0.128 0.000 2.425 112 W HA 0.092 4.751 4.660 -0.001 0.000 0.277 112 W C 0.128 176.713 176.519 0.109 0.000 1.231 112 W CA 0.858 58.266 57.345 0.104 0.000 1.248 112 W CB -0.516 28.958 29.460 0.024 0.000 1.117 112 W HN 0.689 nan 8.180 nan 0.000 0.568 113 S N 0.394 115.622 115.700 -0.786 0.000 2.614 113 S HA 0.561 5.031 4.470 -0.001 0.000 0.288 113 S C -1.125 173.248 174.600 -0.377 0.000 1.137 113 S CA -0.437 57.248 58.200 -0.858 0.000 0.992 113 S CB 0.873 63.048 63.200 -1.709 0.000 1.026 113 S HN 0.127 nan 8.310 nan 0.000 0.486 114 C N 3.715 122.914 119.300 -0.168 0.000 2.779 114 C HA 0.639 5.099 4.460 -0.001 0.000 0.314 114 C C -0.229 174.732 174.990 -0.049 0.000 1.231 114 C CA -0.868 58.135 59.018 -0.025 0.000 1.652 114 C CB 1.893 29.746 27.740 0.188 0.000 2.198 114 C HN 0.831 nan 8.230 nan 0.000 0.483 115 Q N 1.321 121.102 119.800 -0.031 0.000 2.417 115 Q HA 0.149 4.488 4.340 -0.001 0.000 0.241 115 Q C -1.571 174.408 176.000 -0.036 0.000 1.008 115 Q CA -1.250 54.518 55.803 -0.058 0.000 0.901 115 Q CB 0.243 28.952 28.738 -0.049 0.000 1.259 115 Q HN 0.417 nan 8.270 nan 0.000 0.489 116 P HA -0.172 nan 4.420 nan 0.000 0.218 116 P C 0.376 177.658 177.300 -0.029 0.000 1.146 116 P CA 1.439 64.345 63.100 -0.323 0.000 0.813 116 P CB 0.178 31.685 31.700 -0.322 0.000 0.778 117 D N -2.074 118.332 120.400 0.011 0.000 2.363 117 D HA 0.053 4.692 4.640 -0.001 0.000 0.226 117 D C 1.478 177.768 176.300 -0.016 0.000 1.020 117 D CA 0.820 54.838 54.000 0.029 0.000 0.892 117 D CB -0.819 39.977 40.800 -0.007 0.000 0.900 117 D HN 0.242 nan 8.370 nan 0.000 0.531 118 G N -0.832 107.968 108.800 0.000 0.000 2.213 118 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.226 118 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.226 118 G C 0.447 175.241 174.900 -0.177 0.000 0.992 118 G CA 0.096 45.014 45.100 -0.304 0.000 0.632 118 G HN 0.439 nan 8.290 nan 0.000 0.511 119 T N 2.611 117.121 114.554 -0.073 0.000 2.902 119 T HA 0.378 4.727 4.350 -0.001 0.000 0.301 119 T C 0.590 175.286 174.700 -0.007 0.000 1.012 119 T CA 0.415 62.494 62.100 -0.035 0.000 1.151 119 T CB 0.844 69.700 68.868 -0.020 0.000 0.946 119 T HN 0.377 nan 8.240 nan 0.000 0.542 120 K N 3.427 123.849 120.400 0.037 0.000 2.339 120 K HA 0.145 4.464 4.320 -0.001 0.000 0.286 120 K C 0.958 177.599 176.600 0.068 0.000 1.050 120 K CA -0.519 55.816 56.287 0.080 0.000 0.956 120 K CB 0.460 33.080 32.500 0.201 0.000 0.990 120 K HN 0.408 nan 8.250 nan 0.000 0.475 121 N N 0.558 119.250 118.700 -0.013 0.000 2.463 121 N HA -0.054 4.686 4.740 -0.001 0.000 0.181 121 N C -0.085 175.448 175.510 0.039 0.000 1.078 121 N CA 0.498 53.527 53.050 -0.035 0.000 0.902 121 N CB 0.521 38.920 38.487 -0.146 0.000 0.970 121 N HN 0.427 nan 8.380 nan 0.000 0.451 122 S N -1.394 114.380 115.700 0.123 0.000 2.552 122 S HA 0.320 4.790 4.470 -0.001 0.000 0.272 122 S C -1.539 173.347 174.600 0.478 0.000 1.150 122 S CA -0.574 57.787 58.200 0.267 0.000 0.849 122 S CB 0.210 63.640 63.200 0.382 0.000 1.113 122 S HN 0.099 nan 8.310 nan 0.000 0.458 123 W N 2.501 123.886 121.300 0.141 0.000 3.102 123 W HA 0.441 5.101 4.660 -0.001 0.000 0.401 123 W C 1.027 177.668 176.519 0.204 0.000 1.070 123 W CA -0.755 56.680 57.345 0.150 0.000 1.921 123 W CB 0.038 29.575 29.460 0.128 0.000 1.118 123 W HN 0.720 nan 8.180 nan 0.000 0.647 124 G N 2.200 111.217 108.800 0.362 0.000 2.367 124 G HA2 0.577 4.537 3.960 -0.001 0.000 0.314 124 G HA3 0.577 4.537 3.960 -0.001 0.000 0.314 124 G C -2.657 172.286 174.900 0.072 0.000 1.130 124 G CA -1.097 44.019 45.100 0.027 0.000 0.864 124 G HN -0.298 nan 8.290 nan 0.000 0.486 125 P HA 0.565 nan 4.420 nan 0.000 0.286 125 P C -1.081 176.102 177.300 -0.194 0.000 1.292 125 P CA -0.644 62.425 63.100 -0.051 0.000 0.842 125 P CB 2.190 33.799 31.700 -0.152 0.000 1.207 126 A N 1.206 123.974 122.820 -0.085 0.000 2.323 126 A HA 0.536 4.856 4.320 -0.001 0.000 0.305 126 A C -1.973 175.456 177.584 -0.259 0.000 1.275 126 A CA -1.747 50.150 52.037 -0.234 0.000 0.804 126 A CB 0.619 19.554 19.000 -0.108 0.000 1.152 126 A HN 0.226 nan 8.150 nan 0.000 0.487 127 P HA -0.228 nan 4.420 nan 0.000 0.217 127 P C 0.965 178.053 177.300 -0.353 0.000 1.148 127 P CA 1.842 64.743 63.100 -0.331 0.000 0.834 127 P CB 0.208 31.676 31.700 -0.387 0.000 0.783 128 D N -1.250 118.698 120.400 -0.752 0.000 2.219 128 D HA -0.088 4.552 4.640 -0.001 0.000 0.205 128 D C 2.115 178.316 176.300 -0.164 0.000 0.970 128 D CA 1.496 55.176 54.000 -0.533 0.000 0.851 128 D CB -1.424 38.870 40.800 -0.845 0.000 0.943 128 D HN 0.141 nan 8.370 nan 0.000 0.488 129 G N 0.772 109.435 108.800 -0.228 0.000 2.433 129 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.216 129 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.216 129 G C 1.634 176.421 174.900 -0.187 0.000 1.186 129 G CA 0.780 45.690 45.100 -0.316 0.000 0.779 129 G HN 0.229 nan 8.290 nan 0.000 0.543 130 E N 0.746 121.043 120.200 0.161 0.000 2.070 130 E HA -0.143 4.206 4.350 -0.001 0.000 0.197 130 E C 2.579 179.425 176.600 0.411 0.000 1.004 130 E CA 1.639 58.302 56.400 0.437 0.000 0.805 130 E CB -0.229 29.743 29.700 0.453 0.000 0.744 130 E HN 0.830 nan 8.360 nan 0.000 0.451 131 E N -0.848 119.595 120.200 0.404 0.000 2.106 131 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 131 E C 1.756 178.688 176.600 0.554 0.000 0.984 131 E CA 0.939 57.684 56.400 0.575 0.000 0.806 131 E CB -0.510 29.593 29.700 0.672 0.000 0.750 131 E HN 0.374 nan 8.360 nan 0.000 0.458 132 Y N 0.132 120.624 120.300 0.321 0.000 2.200 132 Y HA -0.134 4.416 4.550 -0.001 0.000 0.290 132 Y C 2.026 178.060 175.900 0.224 0.000 1.137 132 Y CA 1.240 59.552 58.100 0.354 0.000 1.163 132 Y CB -0.189 38.412 38.460 0.234 0.000 0.988 132 Y HN -0.023 nan 8.280 nan 0.000 0.518 133 F N -0.493 119.622 119.950 0.276 0.000 2.091 133 F HA -0.306 4.220 4.527 -0.001 0.000 0.299 133 F C 2.488 178.250 175.800 -0.063 0.000 1.103 133 F CA 1.152 59.168 58.000 0.027 0.000 1.228 133 F CB -1.351 37.601 39.000 -0.079 0.000 0.984 133 F HN 0.019 nan 8.300 nan 0.000 0.477 134 A N -0.287 122.653 122.820 0.200 0.000 1.883 134 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 134 A C 2.180 179.726 177.584 -0.064 0.000 1.186 134 A CA 1.751 53.737 52.037 -0.085 0.000 0.624 134 A CB -1.186 17.679 19.000 -0.226 0.000 0.822 134 A HN 0.333 nan 8.150 nan 0.000 0.444 135 L N -0.428 120.917 121.223 0.203 0.000 2.056 135 L HA 0.014 4.354 4.340 -0.001 0.000 0.207 135 L C 2.734 179.409 176.870 -0.324 0.000 1.078 135 L CA 1.967 56.785 54.840 -0.036 0.000 0.749 135 L CB -0.787 40.939 42.059 -0.555 0.000 0.901 135 L HN 0.359 nan 8.230 nan 0.000 0.433 136 A N -0.525 122.264 122.820 -0.052 0.000 1.908 136 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 136 A C 2.264 179.904 177.584 0.093 0.000 1.181 136 A CA 2.161 54.287 52.037 0.148 0.000 0.627 136 A CB -0.915 18.300 19.000 0.359 0.000 0.818 136 A HN 0.489 nan 8.150 nan 0.000 0.445 137 L N -2.174 119.020 121.223 -0.048 0.000 2.056 137 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 137 L C 2.476 179.172 176.870 -0.291 0.000 1.078 137 L CA 1.130 55.855 54.840 -0.192 0.000 0.749 137 L CB -0.547 41.294 42.059 -0.364 0.000 0.901 137 L HN 0.342 nan 8.230 nan 0.000 0.433 138 F N -0.612 119.174 119.950 -0.273 0.000 2.095 138 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 138 F C 2.332 177.664 175.800 -0.780 0.000 1.104 138 F CA 1.244 58.932 58.000 -0.520 0.000 1.232 138 F CB -0.817 38.002 39.000 -0.302 0.000 0.987 138 F HN -0.054 nan 8.300 nan 0.000 0.475 139 F N 0.169 119.913 119.950 -0.342 0.000 2.134 139 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 139 F C 2.537 177.886 175.800 -0.753 0.000 1.097 139 F CA 0.685 58.441 58.000 -0.406 0.000 1.264 139 F CB -1.735 37.176 39.000 -0.147 0.000 1.001 139 F HN -0.036 nan 8.300 nan 0.000 0.479 140 A N -0.721 121.660 122.820 -0.732 0.000 1.877 140 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 140 A C 2.510 179.635 177.584 -0.765 0.000 1.186 140 A CA 2.094 53.328 52.037 -1.338 0.000 0.620 140 A CB -1.310 16.551 19.000 -1.900 0.000 0.822 140 A HN 0.336 nan 8.150 nan 0.000 0.443 141 S N -0.833 114.636 115.700 -0.384 0.000 2.374 141 S HA -0.259 4.211 4.470 -0.001 0.000 0.227 141 S C 1.834 176.428 174.600 -0.010 0.000 1.037 141 S CA 1.931 60.134 58.200 0.005 0.000 1.024 141 S CB -0.614 62.605 63.200 0.031 0.000 0.861 141 S HN 0.797 nan 8.310 nan 0.000 0.456 142 H N -0.190 118.757 119.070 -0.205 0.000 2.395 142 H HA 0.143 4.699 4.556 -0.001 0.000 0.299 142 H C 2.628 177.813 175.328 -0.239 0.000 1.070 142 H CA 0.921 56.851 56.048 -0.197 0.000 1.356 142 H CB 0.070 29.707 29.762 -0.210 0.000 1.401 142 H HN 0.294 nan 8.280 nan 0.000 0.524 143 R N -0.063 120.188 120.500 -0.415 0.000 2.093 143 R HA -0.085 4.254 4.340 -0.001 0.000 0.224 143 R C 1.019 177.103 176.300 -0.360 0.000 1.101 143 R CA 1.054 56.757 56.100 -0.662 0.000 0.979 143 R CB 0.208 29.588 30.300 -1.534 0.000 0.877 143 R HN 0.452 nan 8.270 nan 0.000 0.441 144 W N -0.371 120.843 121.300 -0.144 0.000 2.773 144 W HA 0.380 5.040 4.660 -0.001 0.000 0.297 144 W C 0.394 176.922 176.519 0.016 0.000 1.050 144 W CA 0.369 57.662 57.345 -0.087 0.000 1.467 144 W CB -0.011 29.374 29.460 -0.125 0.000 0.977 144 W HN 0.149 nan 8.180 nan 0.000 0.573 145 G N 1.968 110.905 108.800 0.229 0.000 2.716 145 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.686 145 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.686 145 G C -0.720 174.348 174.900 0.280 0.000 1.337 145 G CA -0.881 44.339 45.100 0.200 0.000 0.829 145 G HN -0.122 nan 8.290 nan 0.000 0.599 146 D N 0.514 121.026 120.400 0.187 0.000 2.424 146 D HA 0.478 5.118 4.640 -0.001 0.000 0.244 146 D C 1.267 177.568 176.300 0.001 0.000 1.134 146 D CA 1.222 55.273 54.000 0.085 0.000 0.881 146 D CB 0.942 41.774 40.800 0.053 0.000 1.191 146 D HN 0.828 nan 8.370 nan 0.000 0.445 147 G N 1.062 109.769 108.800 -0.155 0.000 2.569 147 G HA2 0.026 3.986 3.960 -0.001 0.000 0.249 147 G HA3 0.026 3.986 3.960 -0.001 0.000 0.249 147 G C 0.554 175.444 174.900 -0.016 0.000 1.216 147 G CA -0.464 44.595 45.100 -0.068 0.000 0.845 147 G HN 0.333 nan 8.290 nan 0.000 0.568 148 D N -0.703 119.703 120.400 0.011 0.000 2.317 148 D HA 0.016 4.655 4.640 -0.001 0.000 0.211 148 D C 1.061 177.382 176.300 0.035 0.000 0.966 148 D CA 0.832 54.843 54.000 0.019 0.000 0.876 148 D CB 0.422 41.230 40.800 0.014 0.000 0.927 148 D HN 0.758 nan 8.370 nan 0.000 0.519 149 E N 0.263 120.509 120.200 0.077 0.000 2.238 149 E HA 0.360 4.709 4.350 -0.001 0.000 0.267 149 E C -0.655 176.021 176.600 0.127 0.000 0.887 149 E CA -0.835 55.624 56.400 0.098 0.000 0.769 149 E CB 1.578 31.344 29.700 0.111 0.000 1.187 149 E HN -0.134 nan 8.360 nan 0.000 0.416 150 Q N 2.256 122.077 119.800 0.034 0.000 2.361 150 Q HA 0.069 4.408 4.340 -0.001 0.000 0.276 150 Q C -1.532 174.386 176.000 -0.136 0.000 1.022 150 Q CA -1.176 54.597 55.803 -0.050 0.000 0.898 150 Q CB 0.556 29.251 28.738 -0.072 0.000 1.246 150 Q HN 0.509 nan 8.270 nan 0.000 0.410 151 P HA 0.061 nan 4.420 nan 0.000 0.254 151 P C -0.469 176.720 177.300 -0.186 0.000 1.494 151 P CA 0.264 63.171 63.100 -0.320 0.000 0.961 151 P CB 0.097 31.490 31.700 -0.511 0.000 1.493 152 F N 0.951 120.944 119.950 0.072 0.000 2.773 152 F HA 0.076 4.602 4.527 -0.001 0.000 0.304 152 F C 1.279 176.723 175.800 -0.595 0.000 1.129 152 F CA -0.339 57.539 58.000 -0.203 0.000 1.378 152 F CB -0.752 38.161 39.000 -0.144 0.000 1.095 152 F HN 0.006 nan 8.300 nan 0.000 0.565 153 N N 0.235 118.849 118.700 -0.145 0.000 3.050 153 N HA -0.103 4.637 4.740 -0.001 0.000 0.289 153 N C 0.533 176.014 175.510 -0.047 0.000 1.209 153 N CA -0.073 52.909 53.050 -0.113 0.000 1.154 153 N CB -0.625 37.847 38.487 -0.025 0.000 1.444 153 N HN 0.206 nan 8.380 nan 0.000 0.529 154 Y N 1.331 121.684 120.300 0.087 0.000 2.081 154 Y HA -0.291 4.258 4.550 -0.001 0.000 0.280 154 Y C 2.773 178.602 175.900 -0.119 0.000 1.163 154 Y CA 1.770 59.854 58.100 -0.027 0.000 1.135 154 Y CB -0.942 37.487 38.460 -0.052 0.000 0.970 154 Y HN 0.525 nan 8.280 nan 0.000 0.498 155 S N -0.277 115.489 115.700 0.110 0.000 2.382 155 S HA -0.206 4.264 4.470 -0.001 0.000 0.228 155 S C 1.740 176.357 174.600 0.029 0.000 1.027 155 S CA 1.418 59.657 58.200 0.065 0.000 0.991 155 S CB -0.528 62.791 63.200 0.199 0.000 0.823 155 S HN 0.587 nan 8.310 nan 0.000 0.469 156 E N 0.840 121.067 120.200 0.045 0.000 2.072 156 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 156 E C 2.536 179.142 176.600 0.010 0.000 0.985 156 E CA 1.199 57.621 56.400 0.037 0.000 0.801 156 E CB -0.121 29.598 29.700 0.030 0.000 0.750 156 E HN 0.524 nan 8.360 nan 0.000 0.452 157 Q N 0.115 119.920 119.800 0.009 0.000 2.084 157 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 157 Q C 2.241 178.213 176.000 -0.047 0.000 0.978 157 Q CA 1.393 57.221 55.803 0.042 0.000 0.844 157 Q CB -0.368 28.466 28.738 0.159 0.000 0.898 157 Q HN 0.254 nan 8.270 nan 0.000 0.426 158 A N 1.408 124.073 122.820 -0.258 0.000 1.877 158 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 158 A C 2.193 179.577 177.584 -0.333 0.000 1.186 158 A CA 1.428 53.132 52.037 -0.555 0.000 0.620 158 A CB -0.468 17.638 19.000 -1.490 0.000 0.822 158 A HN 0.246 nan 8.150 nan 0.000 0.443 159 R N -0.554 119.861 120.500 -0.141 0.000 2.075 159 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 159 R C 2.407 178.778 176.300 0.118 0.000 1.126 159 R CA 1.517 57.676 56.100 0.098 0.000 0.963 159 R CB -0.314 30.096 30.300 0.184 0.000 0.858 159 R HN 0.629 nan 8.270 nan 0.000 0.435 160 K N 0.950 121.400 120.400 0.082 0.000 2.032 160 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 160 K C 2.091 178.804 176.600 0.189 0.000 1.048 160 K CA 1.251 57.607 56.287 0.116 0.000 0.927 160 K CB -0.136 32.403 32.500 0.065 0.000 0.712 160 K HN 0.022 nan 8.250 nan 0.000 0.441 161 L N 1.604 122.929 121.223 0.169 0.000 2.046 161 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 161 L C 2.017 179.043 176.870 0.261 0.000 1.077 161 L CA 1.508 56.505 54.840 0.261 0.000 0.747 161 L CB -0.337 41.909 42.059 0.311 0.000 0.896 161 L HN 0.236 nan 8.230 nan 0.000 0.432 162 L N -1.312 120.006 121.223 0.157 0.000 2.201 162 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 162 L C 2.549 179.591 176.870 0.287 0.000 1.105 162 L CA 1.207 56.156 54.840 0.181 0.000 0.775 162 L CB -0.764 41.276 42.059 -0.032 0.000 0.913 162 L HN 0.464 nan 8.230 nan 0.000 0.440 163 H N 0.124 119.315 119.070 0.201 0.000 2.319 163 H HA -0.166 4.390 4.556 -0.001 0.000 0.299 163 H C 2.152 177.608 175.328 0.213 0.000 1.092 163 H CA 2.298 58.475 56.048 0.215 0.000 1.302 163 H CB -0.063 29.770 29.762 0.118 0.000 1.373 163 H HN 0.084 nan 8.280 nan 0.000 0.497 164 T N -0.461 114.163 114.554 0.116 0.000 2.708 164 T HA -0.205 4.144 4.350 -0.001 0.000 0.266 164 T C 2.388 177.176 174.700 0.147 0.000 1.037 164 T CA 1.366 63.488 62.100 0.036 0.000 1.146 164 T CB -0.869 68.013 68.868 0.024 0.000 0.865 164 T HN 0.509 nan 8.240 nan 0.000 0.435 165 C N 0.970 120.476 119.300 0.342 0.000 2.403 165 C HA -0.024 4.435 4.460 -0.001 0.000 0.279 165 C C 2.844 177.968 174.990 0.223 0.000 1.269 165 C CA 0.365 59.673 59.018 0.482 0.000 1.774 165 C CB -1.131 26.959 27.740 0.583 0.000 1.993 165 C HN 0.379 nan 8.230 nan 0.000 0.496 166 V N -1.408 118.444 119.914 -0.105 0.000 2.575 166 V HA -0.039 4.080 4.120 -0.001 0.000 0.242 166 V C 1.983 177.709 176.094 -0.613 0.000 1.045 166 V CA 1.467 63.425 62.300 -0.571 0.000 1.065 166 V CB -0.616 30.611 31.823 -0.994 0.000 0.717 166 V HN 0.585 nan 8.190 nan 0.000 0.467 167 H N -0.857 118.003 119.070 -0.350 0.000 2.705 167 H HA 0.236 4.791 4.556 -0.001 0.000 0.269 167 H C 0.920 176.123 175.328 -0.209 0.000 0.998 167 H CA -0.296 55.548 56.048 -0.340 0.000 1.193 167 H CB 0.248 29.674 29.762 -0.559 0.000 1.485 167 H HN 0.426 nan 8.280 nan 0.000 0.521 168 N N 0.559 119.227 118.700 -0.055 0.000 2.412 168 N HA -0.015 4.725 4.740 -0.001 0.000 0.254 168 N C 0.994 176.487 175.510 -0.027 0.000 1.232 168 N CA 1.159 54.191 53.050 -0.030 0.000 0.880 168 N CB 0.479 38.973 38.487 0.013 0.000 1.076 168 N HN 0.533 nan 8.380 nan 0.000 0.458 169 G N 2.361 111.124 108.800 -0.062 0.000 2.213 169 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.226 169 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.226 169 G C 0.737 175.603 174.900 -0.057 0.000 0.992 169 G CA 0.278 45.322 45.100 -0.092 0.000 0.632 169 G HN 0.673 nan 8.290 nan 0.000 0.511 170 E N -0.043 120.141 120.200 -0.027 0.000 2.072 170 E HA 0.161 4.510 4.350 -0.001 0.000 0.190 170 E C 2.198 178.790 176.600 -0.012 0.000 0.982 170 E CA 0.941 57.337 56.400 -0.007 0.000 0.803 170 E CB -0.099 29.619 29.700 0.031 0.000 0.755 170 E HN 0.537 nan 8.360 nan 0.000 0.453 171 G N -0.019 108.772 108.800 -0.015 0.000 3.993 171 G HA2 0.459 4.419 3.960 -0.001 0.000 0.294 171 G HA3 0.459 4.419 3.960 -0.001 0.000 0.294 171 G C -0.075 174.805 174.900 -0.034 0.000 1.043 171 G CA 0.240 45.328 45.100 -0.019 0.000 0.839 171 G HN 0.293 nan 8.290 nan 0.000 0.516 172 G N -0.081 108.687 108.800 -0.052 0.000 2.606 172 G HA2 0.580 4.540 3.960 -0.001 0.000 0.300 172 G HA3 0.580 4.540 3.960 -0.001 0.000 0.300 172 G C -2.250 172.588 174.900 -0.103 0.000 1.360 172 G CA -0.528 44.530 45.100 -0.069 0.000 0.783 172 G HN -0.138 nan 8.290 nan 0.000 0.484 173 P HA 0.187 nan 4.420 nan 0.000 0.249 173 P C 1.132 178.238 177.300 -0.323 0.000 1.229 173 P CA 0.562 63.562 63.100 -0.166 0.000 0.788 173 P CB 0.312 31.950 31.700 -0.104 0.000 1.072 174 G N -0.007 108.630 108.800 -0.271 0.000 2.683 174 G HA2 0.238 4.197 3.960 -0.001 0.000 0.260 174 G HA3 0.238 4.197 3.960 -0.001 0.000 0.260 174 G C -1.063 173.566 174.900 -0.452 0.000 1.238 174 G CA -0.192 44.737 45.100 -0.284 0.000 0.934 174 G HN 0.256 nan 8.290 nan 0.000 0.534 175 H N -0.389 118.754 119.070 0.121 0.000 2.717 175 H HA 0.466 5.021 4.556 -0.001 0.000 0.366 175 H C -2.268 173.193 175.328 0.221 0.000 1.132 175 H CA -1.369 54.761 56.048 0.137 0.000 1.180 175 H CB 2.248 32.089 29.762 0.132 0.000 1.678 175 H HN 0.341 nan 8.280 nan 0.000 0.537 176 P HA 0.114 nan 4.420 nan 0.000 0.276 176 P C -0.002 177.442 177.300 0.239 0.000 1.252 176 P CA -0.406 62.843 63.100 0.248 0.000 0.802 176 P CB 1.418 33.175 31.700 0.095 0.000 1.035 177 M N -1.379 118.395 119.600 0.290 0.000 2.502 177 M HA 0.126 4.605 4.480 -0.001 0.000 0.243 177 M C 0.272 176.556 176.300 -0.026 0.000 1.130 177 M CA 0.891 56.248 55.300 0.095 0.000 1.055 177 M CB 0.239 32.898 32.600 0.097 0.000 1.457 177 M HN 0.331 nan 8.290 nan 0.000 0.488 178 W N 1.205 122.505 121.300 -0.001 0.000 2.632 178 W HA 0.303 4.962 4.660 -0.001 0.000 0.328 178 W C -0.258 176.246 176.519 -0.025 0.000 1.044 178 W CA -0.997 56.346 57.345 -0.004 0.000 1.225 178 W CB 0.887 30.384 29.460 0.063 0.000 1.396 178 W HN -0.056 nan 8.180 nan 0.000 0.499 179 N N 3.073 121.836 118.700 0.105 0.000 2.452 179 N HA 0.006 4.745 4.740 -0.001 0.000 0.266 179 N C 1.075 176.626 175.510 0.069 0.000 1.175 179 N CA 0.410 53.477 53.050 0.028 0.000 0.945 179 N CB 0.864 39.256 38.487 -0.158 0.000 1.063 179 N HN 0.317 nan 8.380 nan 0.000 0.472 180 R N 2.596 123.120 120.500 0.041 0.000 2.189 180 R HA -0.056 4.283 4.340 -0.001 0.000 0.218 180 R C 0.524 176.848 176.300 0.041 0.000 1.074 180 R CA 0.811 56.936 56.100 0.042 0.000 0.991 180 R CB 0.009 30.271 30.300 -0.063 0.000 0.883 180 R HN 0.658 nan 8.270 nan 0.000 0.457 181 D N 0.678 121.073 120.400 -0.007 0.000 2.149 181 D HA -0.097 4.543 4.640 -0.001 0.000 0.206 181 D C 1.332 177.599 176.300 -0.055 0.000 0.967 181 D CA 1.194 55.178 54.000 -0.026 0.000 0.848 181 D CB -0.170 40.611 40.800 -0.031 0.000 0.998 181 D HN 0.323 nan 8.370 nan 0.000 0.474 182 N N 0.171 118.801 118.700 -0.117 0.000 2.299 182 N HA -0.035 4.704 4.740 -0.001 0.000 0.187 182 N C 0.062 175.494 175.510 -0.130 0.000 1.099 182 N CA 0.146 53.101 53.050 -0.157 0.000 0.867 182 N CB 0.247 38.561 38.487 -0.288 0.000 0.974 182 N HN -0.196 nan 8.380 nan 0.000 0.477 183 K N -0.765 119.597 120.400 -0.064 0.000 3.209 183 K HA -0.135 4.185 4.320 -0.001 0.000 0.289 183 K C -1.006 175.634 176.600 0.067 0.000 1.191 183 K CA 0.697 56.953 56.287 -0.051 0.000 0.851 183 K CB -2.075 30.259 32.500 -0.278 0.000 1.242 183 K HN 0.388 nan 8.250 nan 0.000 0.480 184 L N 0.547 121.765 121.223 -0.009 0.000 2.309 184 L HA 0.447 4.787 4.340 -0.001 0.000 0.282 184 L C 0.858 177.570 176.870 -0.263 0.000 1.036 184 L CA -1.015 53.794 54.840 -0.052 0.000 0.806 184 L CB 1.203 43.125 42.059 -0.228 0.000 1.220 184 L HN 0.139 nan 8.230 nan 0.000 0.429 185 I N 2.976 123.153 120.570 -0.656 0.000 2.752 185 I HA -0.015 4.155 4.170 -0.001 0.000 0.287 185 I C 0.156 175.958 176.117 -0.525 0.000 1.188 185 I CA 0.142 60.702 61.300 -1.233 0.000 1.427 185 I CB 0.424 37.652 38.000 -1.287 0.000 1.365 185 I HN 0.630 nan 8.210 nan 0.000 0.585 186 K N 6.037 126.164 120.400 -0.455 0.000 2.087 186 K HA 0.142 4.461 4.320 -0.001 0.000 0.255 186 K C 0.326 176.771 176.600 -0.257 0.000 0.988 186 K CA -0.534 55.606 56.287 -0.246 0.000 0.915 186 K CB 1.032 33.395 32.500 -0.229 0.000 1.043 186 K HN 0.513 nan 8.250 nan 0.000 0.457 187 F N 2.471 122.101 119.950 -0.533 0.000 2.102 187 F HA -0.000 4.527 4.527 -0.001 0.000 0.298 187 F C 0.613 176.160 175.800 -0.421 0.000 1.105 187 F CA 1.051 58.687 58.000 -0.606 0.000 1.239 187 F CB 0.197 38.536 39.000 -1.102 0.000 0.991 187 F HN 0.435 nan 8.300 nan 0.000 0.474 188 I N -4.941 115.125 120.570 -0.840 0.000 3.102 188 I HA 0.376 4.545 4.170 -0.001 0.000 0.310 188 I C -2.404 173.446 176.117 -0.444 0.000 1.246 188 I CA -2.334 58.523 61.300 -0.737 0.000 0.979 188 I CB 1.419 38.905 38.000 -0.857 0.000 1.267 188 I HN -0.388 nan 8.210 nan 0.000 0.451 189 P HA -0.156 nan 4.420 nan 0.000 0.219 189 P C 0.755 177.948 177.300 -0.177 0.000 1.146 189 P CA 1.325 64.344 63.100 -0.136 0.000 0.808 189 P CB 0.025 31.768 31.700 0.072 0.000 0.779 190 E N -0.347 119.685 120.200 -0.280 0.000 2.465 190 E HA 0.054 4.404 4.350 -0.001 0.000 0.191 190 E C 0.525 176.994 176.600 -0.217 0.000 1.053 190 E CA 0.082 56.248 56.400 -0.389 0.000 0.869 190 E CB -0.455 29.013 29.700 -0.387 0.000 0.977 190 E HN 0.140 nan 8.360 nan 0.000 0.483 191 V N -1.822 117.952 119.914 -0.234 0.000 3.096 191 V HA 0.502 4.622 4.120 -0.001 0.000 0.319 191 V C -0.104 175.877 176.094 -0.187 0.000 1.103 191 V CA -0.960 61.209 62.300 -0.218 0.000 1.016 191 V CB 2.094 33.665 31.823 -0.420 0.000 1.090 191 V HN -0.088 nan 8.190 nan 0.000 0.449 192 E N 2.076 122.207 120.200 -0.116 0.000 3.659 192 E HA 0.394 4.744 4.350 -0.001 0.000 0.217 192 E C -1.022 175.255 176.600 -0.539 0.000 1.141 192 E CA 0.135 56.467 56.400 -0.114 0.000 1.340 192 E CB 0.618 30.385 29.700 0.111 0.000 1.295 192 E HN 0.740 nan 8.360 nan 0.000 0.434 193 F N -2.362 117.262 119.950 -0.544 0.000 2.726 193 F HA 0.781 5.308 4.527 -0.001 0.000 0.324 193 F C -0.111 175.495 175.800 -0.324 0.000 1.140 193 F CA -1.180 56.438 58.000 -0.636 0.000 0.964 193 F CB 1.197 39.987 39.000 -0.350 0.000 1.399 193 F HN -0.198 nan 8.300 nan 0.000 0.491 194 S N -0.965 114.772 115.700 0.062 0.000 2.900 194 S HA 0.562 5.031 4.470 -0.001 0.000 0.320 194 S C -2.297 172.348 174.600 0.075 0.000 1.130 194 S CA -0.450 57.791 58.200 0.068 0.000 0.863 194 S CB 1.601 64.936 63.200 0.225 0.000 1.295 194 S HN 0.912 nan 8.310 nan 0.000 0.596 195 D N 0.256 120.684 120.400 0.047 0.000 2.478 195 D HA 0.399 5.038 4.640 -0.001 0.000 0.240 195 D C -2.281 174.144 176.300 0.209 0.000 1.364 195 D CA -1.663 52.288 54.000 -0.081 0.000 0.987 195 D CB 1.841 42.173 40.800 -0.780 0.000 1.328 195 D HN 0.037 nan 8.370 nan 0.000 0.584 196 P HA -0.189 nan 4.420 nan 0.000 0.217 196 P C 1.440 178.983 177.300 0.406 0.000 1.151 196 P CA 1.529 64.850 63.100 0.369 0.000 0.849 196 P CB 0.199 32.009 31.700 0.183 0.000 0.787 197 S N -2.680 113.209 115.700 0.315 0.000 2.469 197 S HA -0.174 4.295 4.470 -0.001 0.000 0.238 197 S C 1.613 176.501 174.600 0.480 0.000 0.998 197 S CA 0.855 59.267 58.200 0.354 0.000 0.957 197 S CB -1.335 62.059 63.200 0.323 0.000 0.764 197 S HN 0.069 nan 8.310 nan 0.000 0.514 198 Y N 1.490 121.936 120.300 0.244 0.000 2.544 198 Y HA 0.241 4.791 4.550 -0.001 0.000 0.286 198 Y C 1.133 177.068 175.900 0.060 0.000 1.141 198 Y CA -0.846 57.324 58.100 0.116 0.000 1.299 198 Y CB -0.743 37.718 38.460 0.002 0.000 1.030 198 Y HN 0.424 nan 8.280 nan 0.000 0.543 199 H N 1.248 120.505 119.070 0.312 0.000 2.944 199 H HA 0.241 4.796 4.556 -0.001 0.000 0.278 199 H C -0.275 175.080 175.328 0.045 0.000 1.083 199 H CA 0.202 56.413 56.048 0.271 0.000 1.479 199 H CB 0.419 30.366 29.762 0.308 0.000 1.486 199 H HN 0.061 nan 8.280 nan 0.000 0.493 200 L N 6.881 127.959 121.223 -0.242 0.000 2.556 200 L HA 0.188 4.528 4.340 -0.001 0.000 0.243 200 L C -1.603 174.559 176.870 -1.180 0.000 1.331 200 L CA -1.585 52.807 54.840 -0.747 0.000 0.927 200 L CB 1.518 42.804 42.059 -1.288 0.000 1.219 200 L HN 0.363 nan 8.230 nan 0.000 0.490 201 P HA -0.211 nan 4.420 nan 0.000 0.218 201 P C 1.262 178.373 177.300 -0.315 0.000 1.148 201 P CA 1.494 64.394 63.100 -0.333 0.000 0.822 201 P CB -0.078 31.602 31.700 -0.032 0.000 0.784 202 H N -1.556 117.351 119.070 -0.272 0.000 2.423 202 H HA -0.036 4.520 4.556 -0.001 0.000 0.297 202 H C 1.782 177.157 175.328 0.080 0.000 1.075 202 H CA 0.793 56.839 56.048 -0.004 0.000 1.342 202 H CB -1.531 28.409 29.762 0.297 0.000 1.395 202 H HN 0.059 nan 8.280 nan 0.000 0.530 203 F N 1.558 120.985 119.950 -0.872 0.000 2.146 203 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 203 F C 2.285 177.413 175.800 -1.119 0.000 1.096 203 F CA 0.567 57.993 58.000 -0.957 0.000 1.275 203 F CB -0.972 37.369 39.000 -1.097 0.000 1.008 203 F HN 0.060 nan 8.300 nan 0.000 0.480 204 Y N 0.398 120.377 120.300 -0.535 0.000 2.224 204 Y HA -0.148 4.402 4.550 -0.001 0.000 0.289 204 Y C 2.302 178.020 175.900 -0.304 0.000 1.146 204 Y CA 0.334 58.217 58.100 -0.362 0.000 1.182 204 Y CB -1.529 36.988 38.460 0.096 0.000 0.983 204 Y HN 0.113 nan 8.280 nan 0.000 0.524 205 E N 0.408 120.427 120.200 -0.301 0.000 2.097 205 E HA -0.184 4.166 4.350 -0.001 0.000 0.196 205 E C 2.305 178.648 176.600 -0.429 0.000 1.000 205 E CA 1.228 57.349 56.400 -0.465 0.000 0.804 205 E CB -0.563 28.492 29.700 -1.075 0.000 0.740 205 E HN 0.480 nan 8.360 nan 0.000 0.454 206 L N -0.113 120.821 121.223 -0.482 0.000 2.109 206 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 206 L C 2.450 178.945 176.870 -0.626 0.000 1.086 206 L CA 0.616 55.009 54.840 -0.745 0.000 0.760 206 L CB -0.423 41.180 42.059 -0.759 0.000 0.910 206 L HN 0.025 nan 8.230 nan 0.000 0.437 207 F N 0.564 120.233 119.950 -0.468 0.000 2.216 207 F HA -0.195 4.332 4.527 -0.001 0.000 0.300 207 F C 2.954 178.570 175.800 -0.307 0.000 1.085 207 F CA 1.159 58.857 58.000 -0.503 0.000 1.326 207 F CB -1.441 36.936 39.000 -1.038 0.000 1.027 207 F HN 0.191 nan 8.300 nan 0.000 0.497 208 S N -0.341 115.365 115.700 0.011 0.000 2.515 208 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 208 S C 1.726 176.323 174.600 -0.005 0.000 0.987 208 S CA 0.639 58.904 58.200 0.107 0.000 0.936 208 S CB -0.644 62.601 63.200 0.076 0.000 0.766 208 S HN 0.435 nan 8.310 nan 0.000 0.528 209 L N -1.742 119.356 121.223 -0.208 0.000 2.357 209 L HA 0.304 4.643 4.340 -0.001 0.000 0.211 209 L C 1.900 178.768 176.870 -0.003 0.000 1.075 209 L CA 0.176 54.887 54.840 -0.215 0.000 0.830 209 L CB -0.163 41.569 42.059 -0.545 0.000 0.996 209 L HN 0.391 nan 8.230 nan 0.000 0.467 210 W N 0.071 121.291 121.300 -0.134 0.000 2.865 210 W HA 0.450 5.110 4.660 -0.001 0.000 0.300 210 W C 1.131 177.559 176.519 -0.152 0.000 1.096 210 W CA -0.746 56.406 57.345 -0.322 0.000 1.524 210 W CB -0.520 28.360 29.460 -0.966 0.000 0.991 210 W HN -0.125 nan 8.180 nan 0.000 0.571 211 A N 1.748 124.681 122.820 0.187 0.000 2.325 211 A HA 0.202 4.522 4.320 -0.001 0.000 0.260 211 A C 0.710 178.477 177.584 0.305 0.000 1.133 211 A CA -0.113 52.114 52.037 0.317 0.000 0.801 211 A CB -0.173 18.997 19.000 0.283 0.000 1.092 211 A HN 0.044 nan 8.150 nan 0.000 0.504 212 N N 0.641 119.520 118.700 0.298 0.000 2.356 212 N HA -0.034 4.706 4.740 -0.001 0.000 0.252 212 N C 1.047 176.692 175.510 0.225 0.000 1.241 212 N CA 0.380 53.569 53.050 0.231 0.000 0.861 212 N CB 0.358 38.968 38.487 0.205 0.000 1.075 212 N HN 0.690 nan 8.380 nan 0.000 0.461 213 E N 1.437 121.740 120.200 0.172 0.000 2.118 213 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 213 E C 1.197 177.889 176.600 0.153 0.000 0.992 213 E CA 1.244 57.737 56.400 0.155 0.000 0.804 213 E CB 0.072 29.842 29.700 0.117 0.000 0.741 213 E HN 0.722 nan 8.360 nan 0.000 0.458 214 E N 0.599 120.883 120.200 0.140 0.000 2.333 214 E HA -0.182 4.168 4.350 -0.001 0.000 0.198 214 E C 0.778 177.476 176.600 0.164 0.000 1.007 214 E CA 1.114 57.591 56.400 0.128 0.000 0.845 214 E CB 0.086 29.842 29.700 0.094 0.000 0.766 214 E HN 0.128 nan 8.360 nan 0.000 0.507 215 D N 0.241 120.774 120.400 0.220 0.000 2.398 215 D HA 0.108 4.748 4.640 -0.001 0.000 0.210 215 D C 1.406 177.899 176.300 0.321 0.000 1.094 215 D CA -0.078 54.054 54.000 0.220 0.000 0.839 215 D CB 0.159 41.115 40.800 0.259 0.000 0.963 215 D HN 0.160 nan 8.370 nan 0.000 0.506 216 R N 0.348 121.028 120.500 0.299 0.000 2.092 216 R HA -0.040 4.299 4.340 -0.001 0.000 0.231 216 R C 2.048 178.476 176.300 0.213 0.000 1.119 216 R CA 0.742 57.022 56.100 0.300 0.000 0.970 216 R CB -0.156 30.267 30.300 0.206 0.000 0.864 216 R HN 0.041 nan 8.270 nan 0.000 0.440 217 V N 0.889 120.890 119.914 0.144 0.000 2.343 217 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 217 V C 1.950 178.069 176.094 0.040 0.000 1.051 217 V CA 1.758 64.107 62.300 0.081 0.000 1.036 217 V CB -0.584 31.277 31.823 0.064 0.000 0.654 217 V HN 0.225 nan 8.190 nan 0.000 0.451 218 F N -0.049 119.830 119.950 -0.119 0.000 2.120 218 F HA -0.261 4.265 4.527 -0.001 0.000 0.300 218 F C 2.002 177.604 175.800 -0.330 0.000 1.095 218 F CA 1.915 59.737 58.000 -0.297 0.000 1.249 218 F CB -0.399 38.299 39.000 -0.503 0.000 0.995 218 F HN 0.178 nan 8.300 nan 0.000 0.480 219 W N 0.829 122.098 121.300 -0.051 0.000 2.402 219 W HA -0.087 4.573 4.660 -0.001 0.000 0.286 219 W C 2.631 179.043 176.519 -0.179 0.000 1.221 219 W CA 1.139 58.390 57.345 -0.157 0.000 1.257 219 W CB -0.373 29.139 29.460 0.088 0.000 1.120 219 W HN -0.060 nan 8.180 nan 0.000 0.551 220 K N 1.122 121.561 120.400 0.066 0.000 2.057 220 K HA -0.220 4.100 4.320 -0.001 0.000 0.207 220 K C 1.582 178.130 176.600 -0.087 0.000 1.049 220 K CA 1.818 58.096 56.287 -0.015 0.000 0.931 220 K CB -0.155 32.336 32.500 -0.014 0.000 0.714 220 K HN 0.155 nan 8.250 nan 0.000 0.440 221 E N -0.149 119.940 120.200 -0.185 0.000 2.106 221 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 221 E C 1.939 178.378 176.600 -0.268 0.000 0.984 221 E CA 0.915 57.179 56.400 -0.227 0.000 0.806 221 E CB -0.063 29.474 29.700 -0.272 0.000 0.750 221 E HN 0.429 nan 8.360 nan 0.000 0.458 222 A N 1.514 124.061 122.820 -0.455 0.000 1.902 222 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 222 A C 2.392 180.058 177.584 0.138 0.000 1.181 222 A CA 1.580 53.435 52.037 -0.303 0.000 0.623 222 A CB -0.637 17.969 19.000 -0.655 0.000 0.818 222 A HN 0.290 nan 8.150 nan 0.000 0.443 223 A N -0.113 122.823 122.820 0.194 0.000 1.883 223 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 223 A C 2.004 179.638 177.584 0.084 0.000 1.186 223 A CA 2.274 54.437 52.037 0.210 0.000 0.624 223 A CB -0.529 18.488 19.000 0.029 0.000 0.822 223 A HN 0.547 nan 8.150 nan 0.000 0.444 224 E N 0.222 120.427 120.200 0.008 0.000 2.072 224 E HA -0.037 4.313 4.350 -0.001 0.000 0.191 224 E C 2.008 178.611 176.600 0.005 0.000 0.985 224 E CA 1.645 58.035 56.400 -0.017 0.000 0.801 224 E CB -0.538 29.137 29.700 -0.042 0.000 0.750 224 E HN 0.449 nan 8.360 nan 0.000 0.452 225 A N -0.046 122.783 122.820 0.014 0.000 1.908 225 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 225 A C 2.481 180.138 177.584 0.121 0.000 1.181 225 A CA 2.023 54.081 52.037 0.035 0.000 0.627 225 A CB -0.855 18.142 19.000 -0.003 0.000 0.818 225 A HN 0.303 nan 8.150 nan 0.000 0.445 226 S N -0.749 115.088 115.700 0.229 0.000 2.383 226 S HA -0.125 4.345 4.470 -0.001 0.000 0.227 226 S C 2.092 176.786 174.600 0.157 0.000 1.026 226 S CA 1.155 59.571 58.200 0.360 0.000 0.981 226 S CB -0.296 63.266 63.200 0.604 0.000 0.818 226 S HN 0.579 nan 8.310 nan 0.000 0.472 227 R N 0.989 121.523 120.500 0.057 0.000 2.081 227 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 227 R C 2.149 178.328 176.300 -0.202 0.000 1.131 227 R CA 1.114 57.164 56.100 -0.084 0.000 0.960 227 R CB -0.295 29.955 30.300 -0.082 0.000 0.856 227 R HN 0.331 nan 8.270 nan 0.000 0.436 228 E N 0.049 120.181 120.200 -0.114 0.000 2.106 228 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 228 E C 1.715 178.250 176.600 -0.109 0.000 0.984 228 E CA 1.023 57.341 56.400 -0.137 0.000 0.806 228 E CB -0.341 29.325 29.700 -0.057 0.000 0.750 228 E HN 0.367 nan 8.360 nan 0.000 0.458 229 Y N 1.283 121.486 120.300 -0.161 0.000 2.200 229 Y HA -0.123 4.426 4.550 -0.000 0.000 0.290 229 Y C 2.182 177.964 175.900 -0.195 0.000 1.137 229 Y CA 1.159 59.161 58.100 -0.163 0.000 1.163 229 Y CB -0.338 37.998 38.460 -0.207 0.000 0.988 229 Y HN -0.064 nan 8.280 nan 0.000 0.518 230 L N 0.082 121.164 121.223 -0.235 0.000 2.127 230 L HA -0.266 4.074 4.340 -0.001 0.000 0.211 230 L C 2.364 179.062 176.870 -0.287 0.000 1.089 230 L CA 1.632 56.320 54.840 -0.252 0.000 0.757 230 L CB -0.506 41.475 42.059 -0.131 0.000 0.899 230 L HN 0.163 nan 8.230 nan 0.000 0.434 231 K N 0.409 120.479 120.400 -0.549 0.000 2.103 231 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 231 K C 1.957 178.506 176.600 -0.085 0.000 1.048 231 K CA 1.786 57.809 56.287 -0.440 0.000 0.930 231 K CB -0.249 31.868 32.500 -0.637 0.000 0.716 231 K HN 0.494 nan 8.250 nan 0.000 0.444 232 I N -3.315 117.150 120.570 -0.174 0.000 3.427 232 I HA 0.128 4.297 4.170 -0.001 0.000 0.288 232 I C 2.037 178.055 176.117 -0.166 0.000 1.249 232 I CA 0.552 61.775 61.300 -0.129 0.000 1.421 232 I CB 0.060 38.000 38.000 -0.099 0.000 1.086 232 I HN -0.129 nan 8.210 nan 0.000 0.448 233 A N 0.615 123.265 122.820 -0.285 0.000 1.975 233 A HA 0.155 4.474 4.320 -0.001 0.000 0.215 233 A C 1.220 178.775 177.584 -0.049 0.000 1.170 233 A CA 0.300 52.180 52.037 -0.262 0.000 0.656 233 A CB -0.771 17.931 19.000 -0.496 0.000 0.821 233 A HN 0.565 nan 8.150 nan 0.000 0.449 234 C N 1.260 120.587 119.300 0.046 0.000 2.514 234 C HA 0.293 4.752 4.460 -0.001 0.000 0.392 234 C C 0.683 175.726 174.990 0.089 0.000 1.294 234 C CA -0.794 58.297 59.018 0.121 0.000 1.957 234 C CB -0.918 26.955 27.740 0.222 0.000 2.541 234 C HN 0.571 nan 8.230 nan 0.000 0.569 235 H N 5.997 125.058 119.070 -0.015 0.000 3.094 235 H HA 0.001 4.557 4.556 -0.001 0.000 0.320 235 H C -1.284 174.016 175.328 -0.047 0.000 1.000 235 H CA -0.303 55.718 56.048 -0.044 0.000 1.413 235 H CB 1.103 30.805 29.762 -0.100 0.000 1.405 235 H HN 0.498 nan 8.280 nan 0.000 0.586 236 P HA -0.096 nan 4.420 nan 0.000 0.223 236 P C 0.640 177.901 177.300 -0.065 0.000 1.151 236 P CA 0.928 63.927 63.100 -0.168 0.000 0.787 236 P CB 0.603 32.185 31.700 -0.197 0.000 0.788 237 E N -0.554 119.692 120.200 0.077 0.000 2.132 237 E HA -0.015 4.335 4.350 -0.001 0.000 0.193 237 E C 1.989 178.623 176.600 0.055 0.000 0.951 237 E CA 1.657 58.127 56.400 0.116 0.000 0.843 237 E CB -1.072 28.732 29.700 0.173 0.000 0.807 237 E HN 0.347 nan 8.360 nan 0.000 0.467 238 T N -2.615 111.974 114.554 0.059 0.000 3.057 238 T HA 0.250 4.599 4.350 -0.001 0.000 0.254 238 T C 1.628 176.161 174.700 -0.278 0.000 1.094 238 T CA 0.908 62.848 62.100 -0.265 0.000 1.088 238 T CB 0.278 68.721 68.868 -0.708 0.000 0.934 238 T HN 0.258 nan 8.240 nan 0.000 0.497 239 G N 1.580 110.300 108.800 -0.132 0.000 2.189 239 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.267 239 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.267 239 G C 0.015 174.836 174.900 -0.131 0.000 0.975 239 G CA 0.366 45.389 45.100 -0.129 0.000 0.644 239 G HN 0.660 nan 8.290 nan 0.000 0.537 240 L N 0.807 121.876 121.223 -0.255 0.000 2.367 240 L HA 0.588 4.928 4.340 -0.001 0.000 0.275 240 L C 0.907 177.823 176.870 0.077 0.000 1.129 240 L CA 0.029 54.700 54.840 -0.280 0.000 0.839 240 L CB 1.171 42.844 42.059 -0.644 0.000 1.133 240 L HN 0.317 nan 8.230 nan 0.000 0.453 241 A N 6.125 129.123 122.820 0.297 0.000 2.312 241 A HA 0.800 5.119 4.320 -0.001 0.000 0.326 241 A C -2.391 175.377 177.584 0.307 0.000 1.172 241 A CA -1.643 50.551 52.037 0.261 0.000 0.821 241 A CB 0.796 19.935 19.000 0.230 0.000 1.166 241 A HN 0.450 nan 8.150 nan 0.000 0.493 242 P HA 0.190 nan 4.420 nan 0.000 0.276 242 P C 0.119 177.465 177.300 0.076 0.000 1.252 242 P CA -0.102 63.064 63.100 0.110 0.000 0.802 242 P CB 0.985 32.694 31.700 0.015 0.000 1.035 243 E N -0.150 120.051 120.200 0.001 0.000 2.028 243 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 243 E C 0.033 176.703 176.600 0.116 0.000 0.988 243 E CA 1.502 57.900 56.400 -0.003 0.000 0.799 243 E CB -0.199 29.450 29.700 -0.086 0.000 0.755 243 E HN 0.469 nan 8.360 nan 0.000 0.447 244 Y N -0.876 119.327 120.300 -0.161 0.000 2.468 244 Y HA 0.654 5.204 4.550 -0.001 0.000 0.342 244 Y C -0.072 175.681 175.900 -0.246 0.000 1.021 244 Y CA -2.111 55.838 58.100 -0.251 0.000 1.079 244 Y CB 1.754 39.943 38.460 -0.452 0.000 1.226 244 Y HN -0.119 nan 8.280 nan 0.000 0.460 245 A N 1.637 124.465 122.820 0.012 0.000 2.549 245 A HA 0.712 5.032 4.320 -0.001 0.000 0.297 245 A C -1.805 175.765 177.584 -0.022 0.000 1.061 245 A CA -0.785 51.215 52.037 -0.062 0.000 0.690 245 A CB 0.803 19.857 19.000 0.091 0.000 1.287 245 A HN 0.560 nan 8.150 nan 0.000 0.402 246 Y N 0.194 120.547 120.300 0.088 0.000 2.335 246 Y HA 0.187 4.736 4.550 -0.001 0.000 0.348 246 Y C 1.317 177.364 175.900 0.245 0.000 1.280 246 Y CA 0.656 58.794 58.100 0.063 0.000 1.504 246 Y CB 0.095 38.563 38.460 0.013 0.000 1.366 246 Y HN 0.712 nan 8.280 nan 0.000 0.621 247 Y N 0.502 121.037 120.300 0.392 0.000 2.333 247 Y HA -0.195 4.354 4.550 -0.001 0.000 0.290 247 Y C 1.907 178.016 175.900 0.348 0.000 1.144 247 Y CA 1.327 59.601 58.100 0.290 0.000 1.228 247 Y CB -1.015 37.533 38.460 0.147 0.000 0.985 247 Y HN 0.630 nan 8.280 nan 0.000 0.542 248 D N -1.720 118.929 120.400 0.416 0.000 2.378 248 D HA 0.086 4.726 4.640 -0.001 0.000 0.227 248 D C 1.966 178.394 176.300 0.213 0.000 1.012 248 D CA 0.939 55.098 54.000 0.265 0.000 0.905 248 D CB -0.386 40.513 40.800 0.164 0.000 0.895 248 D HN 0.336 nan 8.370 nan 0.000 0.532 249 G N -0.263 108.694 108.800 0.262 0.000 2.241 249 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.244 249 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.244 249 G C 0.571 175.488 174.900 0.029 0.000 0.998 249 G CA 0.526 45.631 45.100 0.008 0.000 0.621 249 G HN 0.853 nan 8.290 nan 0.000 0.519 250 T N 0.172 114.805 114.554 0.132 0.000 2.899 250 T HA 0.589 4.939 4.350 -0.001 0.000 0.295 250 T C -2.340 172.422 174.700 0.103 0.000 1.033 250 T CA -1.268 60.909 62.100 0.129 0.000 1.084 250 T CB 2.003 70.968 68.868 0.162 0.000 0.979 250 T HN 0.108 nan 8.240 nan 0.000 0.532 251 P HA 0.205 nan 4.420 nan 0.000 0.271 251 P C -0.543 176.599 177.300 -0.264 0.000 1.216 251 P CA -0.370 62.667 63.100 -0.106 0.000 0.776 251 P CB 0.288 31.936 31.700 -0.086 0.000 0.881 252 N N 2.353 120.717 118.700 -0.561 0.000 2.500 252 N HA 0.065 4.805 4.740 -0.001 0.000 0.236 252 N C -0.374 174.878 175.510 -0.430 0.000 1.022 252 N CA 0.013 52.579 53.050 -0.807 0.000 0.935 252 N CB -0.182 37.487 38.487 -1.363 0.000 1.147 252 N HN 0.184 nan 8.380 nan 0.000 0.512 253 D N 2.250 122.487 120.400 -0.271 0.000 2.424 253 D HA 0.114 4.754 4.640 -0.001 0.000 0.220 253 D C 0.796 177.010 176.300 -0.144 0.000 1.150 253 D CA 0.094 53.947 54.000 -0.245 0.000 0.831 253 D CB 0.395 41.056 40.800 -0.232 0.000 0.981 253 D HN 0.579 nan 8.370 nan 0.000 0.500 254 E N 0.072 120.192 120.200 -0.133 0.000 2.171 254 E HA -0.150 4.199 4.350 -0.001 0.000 0.197 254 E C 0.863 177.439 176.600 -0.039 0.000 0.997 254 E CA 0.874 57.234 56.400 -0.067 0.000 0.810 254 E CB 0.261 29.919 29.700 -0.071 0.000 0.738 254 E HN 0.072 nan 8.360 nan 0.000 0.467 255 K N -1.192 119.189 120.400 -0.031 0.000 2.592 255 K HA 0.201 4.520 4.320 -0.001 0.000 0.203 255 K C 0.511 177.064 176.600 -0.078 0.000 1.070 255 K CA 0.502 56.801 56.287 0.019 0.000 1.062 255 K CB 1.549 34.130 32.500 0.136 0.000 0.814 255 K HN 0.223 nan 8.250 nan 0.000 0.502 256 G N 0.988 109.683 108.800 -0.176 0.000 2.175 256 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.244 256 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.244 256 G C 0.319 174.883 174.900 -0.560 0.000 0.982 256 G CA -0.169 44.733 45.100 -0.329 0.000 0.641 256 G HN 0.347 nan 8.290 nan 0.000 0.527 257 Y N 0.879 120.861 120.300 -0.530 0.000 2.495 257 Y HA 0.397 4.947 4.550 -0.001 0.000 0.293 257 Y C 2.295 177.825 175.900 -0.616 0.000 1.186 257 Y CA 0.527 58.188 58.100 -0.730 0.000 1.266 257 Y CB 0.603 38.154 38.460 -1.515 0.000 1.101 257 Y HN 0.265 nan 8.280 nan 0.000 0.517 258 G N -0.992 107.465 108.800 -0.573 0.000 3.181 258 G HA2 0.022 3.982 3.960 -0.001 0.000 0.219 258 G HA3 0.022 3.982 3.960 -0.001 0.000 0.219 258 G C 0.298 174.844 174.900 -0.589 0.000 1.182 258 G CA 0.034 44.791 45.100 -0.572 0.000 0.791 258 G HN 0.262 nan 8.290 nan 0.000 0.537 259 H N -1.379 117.661 119.070 -0.050 0.000 2.824 259 H HA 0.358 4.914 4.556 -0.001 0.000 0.345 259 H C -1.196 174.227 175.328 0.159 0.000 1.252 259 H CA -1.623 54.463 56.048 0.064 0.000 1.246 259 H CB 1.098 30.847 29.762 -0.022 0.000 1.908 259 H HN -0.044 nan 8.280 nan 0.000 0.601 260 F N 1.865 121.996 119.950 0.302 0.000 2.404 260 F HA 0.359 4.886 4.527 -0.001 0.000 0.359 260 F C -1.095 174.986 175.800 0.469 0.000 1.134 260 F CA -0.109 58.091 58.000 0.333 0.000 1.160 260 F CB -0.278 38.934 39.000 0.353 0.000 1.186 260 F HN 0.349 nan 8.300 nan 0.000 0.526 261 F N 2.039 121.734 119.950 -0.425 0.000 3.262 261 F HA 0.189 4.715 4.527 -0.001 0.000 0.327 261 F C 1.462 176.622 175.800 -1.066 0.000 1.206 261 F CA -0.496 57.208 58.000 -0.493 0.000 0.930 261 F CB 0.875 39.693 39.000 -0.304 0.000 1.513 261 F HN 0.168 nan 8.300 nan 0.000 0.519 262 S N -0.019 114.992 115.700 -1.149 0.000 2.378 262 S HA -0.310 4.160 4.470 -0.001 0.000 0.229 262 S C 1.834 176.037 174.600 -0.661 0.000 1.052 262 S CA 2.104 59.641 58.200 -1.105 0.000 1.084 262 S CB -0.937 61.905 63.200 -0.597 0.000 0.950 262 S HN 0.660 nan 8.310 nan 0.000 0.440 263 C N 1.514 120.619 119.300 -0.325 0.000 2.413 263 C HA -0.052 4.407 4.460 -0.001 0.000 0.276 263 C C 3.055 178.039 174.990 -0.009 0.000 1.248 263 C CA 0.989 59.983 59.018 -0.041 0.000 1.742 263 C CB -1.608 26.166 27.740 0.056 0.000 2.017 263 C HN 0.593 nan 8.230 nan 0.000 0.481 264 S N 0.029 115.626 115.700 -0.173 0.000 2.419 264 S HA -0.145 4.325 4.470 -0.001 0.000 0.233 264 S C 1.463 176.131 174.600 0.113 0.000 1.016 264 S CA 1.234 59.410 58.200 -0.041 0.000 0.974 264 S CB -0.468 62.597 63.200 -0.226 0.000 0.786 264 S HN 0.621 nan 8.310 nan 0.000 0.492 265 Y N 1.963 122.202 120.300 -0.101 0.000 2.256 265 Y HA -0.046 4.504 4.550 -0.001 0.000 0.288 265 Y C 2.284 178.237 175.900 0.089 0.000 1.155 265 Y CA 0.285 58.382 58.100 -0.005 0.000 1.203 265 Y CB -0.790 37.655 38.460 -0.025 0.000 0.980 265 Y HN 0.247 nan 8.280 nan 0.000 0.530 266 R N -0.612 120.053 120.500 0.275 0.000 2.189 266 R HA -0.069 4.270 4.340 -0.001 0.000 0.223 266 R C 2.170 178.581 176.300 0.186 0.000 1.092 266 R CA 0.890 57.115 56.100 0.208 0.000 0.989 266 R CB -0.473 29.976 30.300 0.248 0.000 0.876 266 R HN 0.169 nan 8.270 nan 0.000 0.457 267 V N 1.202 121.253 119.914 0.228 0.000 2.282 267 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 267 V C 2.489 178.680 176.094 0.162 0.000 1.057 267 V CA 2.159 64.588 62.300 0.216 0.000 1.032 267 V CB -0.779 31.200 31.823 0.260 0.000 0.645 267 V HN 0.424 nan 8.190 nan 0.000 0.447 268 A N -0.213 122.705 122.820 0.163 0.000 1.908 268 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 268 A C 2.416 180.011 177.584 0.019 0.000 1.181 268 A CA 2.226 54.316 52.037 0.088 0.000 0.627 268 A CB -0.782 18.272 19.000 0.089 0.000 0.818 268 A HN 0.601 nan 8.150 nan 0.000 0.445 269 A N 0.339 123.167 122.820 0.014 0.000 1.877 269 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 269 A C 1.921 179.440 177.584 -0.108 0.000 1.186 269 A CA 1.763 53.770 52.037 -0.050 0.000 0.620 269 A CB -0.636 18.348 19.000 -0.027 0.000 0.822 269 A HN 0.546 nan 8.150 nan 0.000 0.443 270 N N 0.312 118.978 118.700 -0.058 0.000 2.120 270 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 270 N C 1.636 177.004 175.510 -0.237 0.000 1.024 270 N CA 1.599 54.578 53.050 -0.117 0.000 0.852 270 N CB -0.516 38.001 38.487 0.049 0.000 1.003 270 N HN 0.581 nan 8.380 nan 0.000 0.424 271 I N 0.666 121.188 120.570 -0.080 0.000 2.226 271 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 271 I C 2.455 178.497 176.117 -0.126 0.000 1.100 271 I CA 1.259 62.533 61.300 -0.043 0.000 1.374 271 I CB -0.727 37.322 38.000 0.082 0.000 1.057 271 I HN 0.145 nan 8.210 nan 0.000 0.413 272 G N 1.132 109.849 108.800 -0.138 0.000 2.476 272 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 272 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 272 G C 1.632 176.369 174.900 -0.272 0.000 1.164 272 G CA 0.816 45.820 45.100 -0.161 0.000 0.768 272 G HN 0.243 nan 8.290 nan 0.000 0.560 273 L N 0.787 121.740 121.223 -0.449 0.000 2.072 273 L HA 0.060 4.399 4.340 -0.001 0.000 0.205 273 L C 2.270 178.666 176.870 -0.790 0.000 1.079 273 L CA 2.345 56.742 54.840 -0.737 0.000 0.752 273 L CB -0.589 40.883 42.059 -0.979 0.000 0.906 273 L HN 0.247 nan 8.230 nan 0.000 0.436 274 D N -0.603 119.294 120.400 -0.839 0.000 2.123 274 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 274 D C 2.119 178.382 176.300 -0.062 0.000 0.992 274 D CA 1.380 55.118 54.000 -0.436 0.000 0.833 274 D CB 0.049 40.637 40.800 -0.354 0.000 0.954 274 D HN 0.407 nan 8.370 nan 0.000 0.455 275 A N 0.159 122.922 122.820 -0.095 0.000 1.902 275 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 275 A C 2.179 179.778 177.584 0.026 0.000 1.181 275 A CA 1.957 53.997 52.037 0.005 0.000 0.623 275 A CB -0.758 18.236 19.000 -0.011 0.000 0.818 275 A HN 0.263 nan 8.150 nan 0.000 0.443 276 E N -0.910 119.270 120.200 -0.033 0.000 2.072 276 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 276 E C 1.672 178.366 176.600 0.158 0.000 0.985 276 E CA 1.442 57.864 56.400 0.036 0.000 0.801 276 E CB -0.316 29.396 29.700 0.020 0.000 0.750 276 E HN 0.699 nan 8.360 nan 0.000 0.452 277 W N -0.861 120.373 121.300 -0.111 0.000 2.441 277 W HA 0.104 4.764 4.660 -0.000 0.000 0.302 277 W C 1.624 177.849 176.519 -0.489 0.000 1.191 277 W CA 0.571 57.736 57.345 -0.300 0.000 1.327 277 W CB -0.851 28.443 29.460 -0.277 0.000 1.128 277 W HN 0.070 nan 8.180 nan 0.000 0.522 278 F N -0.408 119.695 119.950 0.254 0.000 2.682 278 F HA 0.511 5.038 4.527 -0.001 0.000 0.308 278 F C 1.063 176.998 175.800 0.224 0.000 1.093 278 F CA 0.618 58.743 58.000 0.208 0.000 1.244 278 F CB 0.059 39.118 39.000 0.098 0.000 1.052 278 F HN -0.086 nan 8.300 nan 0.000 0.573 279 G N -0.003 108.956 108.800 0.265 0.000 2.576 279 G HA2 0.250 4.209 3.960 -0.001 0.000 0.686 279 G HA3 0.250 4.209 3.960 -0.001 0.000 0.686 279 G C -0.068 174.909 174.900 0.128 0.000 1.242 279 G CA -0.889 44.318 45.100 0.177 0.000 0.819 279 G HN 0.444 nan 8.290 nan 0.000 0.655 280 G N -0.181 108.670 108.800 0.085 0.000 2.594 280 G HA2 0.740 4.700 3.960 -0.001 0.000 0.243 280 G HA3 0.740 4.700 3.960 -0.001 0.000 0.243 280 G C 0.598 175.547 174.900 0.083 0.000 1.229 280 G CA 1.115 46.257 45.100 0.070 0.000 0.843 280 G HN 2.151 nan 8.290 nan 0.000 0.578 281 S N -0.315 115.442 115.700 0.096 0.000 2.588 281 S HA 0.400 4.869 4.470 -0.001 0.000 0.275 281 S C 0.563 175.230 174.600 0.111 0.000 1.130 281 S CA -0.516 57.752 58.200 0.114 0.000 0.855 281 S CB 2.222 65.517 63.200 0.158 0.000 1.116 281 S HN 0.522 nan 8.310 nan 0.000 0.472 282 E N 0.898 121.162 120.200 0.107 0.000 2.077 282 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 282 E C 1.449 178.104 176.600 0.092 0.000 0.989 282 E CA 1.957 58.405 56.400 0.081 0.000 0.800 282 E CB -0.373 29.371 29.700 0.073 0.000 0.746 282 E HN 0.805 nan 8.360 nan 0.000 0.452 283 W N 0.660 121.963 121.300 0.006 0.000 2.335 283 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 283 W C 2.463 178.985 176.519 0.005 0.000 1.213 283 W CA 2.419 59.766 57.345 0.003 0.000 1.274 283 W CB -0.560 28.900 29.460 0.001 0.000 1.148 283 W HN 0.005 nan 8.180 nan 0.000 0.498 284 S N 0.324 116.161 115.700 0.228 0.000 2.368 284 S HA -0.186 4.283 4.470 -0.001 0.000 0.225 284 S C 2.001 176.524 174.600 -0.128 0.000 1.030 284 S CA 1.495 59.728 58.200 0.055 0.000 0.999 284 S CB -1.084 62.232 63.200 0.194 0.000 0.844 284 S HN 0.417 nan 8.310 nan 0.000 0.459 285 A N 1.619 124.402 122.820 -0.062 0.000 1.877 285 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 285 A C 2.008 179.517 177.584 -0.125 0.000 1.186 285 A CA 1.605 53.604 52.037 -0.064 0.000 0.620 285 A CB -0.594 18.393 19.000 -0.020 0.000 0.822 285 A HN 0.548 nan 8.150 nan 0.000 0.443 286 E N -0.880 119.206 120.200 -0.190 0.000 2.106 286 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 286 E C 2.045 178.451 176.600 -0.323 0.000 0.984 286 E CA 1.217 57.484 56.400 -0.222 0.000 0.806 286 E CB -0.075 29.492 29.700 -0.222 0.000 0.750 286 E HN 0.738 nan 8.360 nan 0.000 0.458 287 E N 1.099 120.957 120.200 -0.571 0.000 2.047 287 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 287 E C 1.840 178.261 176.600 -0.298 0.000 0.987 287 E CA 1.068 57.094 56.400 -0.623 0.000 0.799 287 E CB -0.115 28.866 29.700 -1.198 0.000 0.752 287 E HN 0.100 nan 8.360 nan 0.000 0.449 288 I N 1.489 121.933 120.570 -0.210 0.000 2.226 288 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 288 I C 1.740 177.843 176.117 -0.023 0.000 1.100 288 I CA 1.121 62.373 61.300 -0.080 0.000 1.374 288 I CB -1.574 36.402 38.000 -0.040 0.000 1.057 288 I HN 0.203 nan 8.210 nan 0.000 0.413 289 N N 1.393 120.081 118.700 -0.020 0.000 2.137 289 N HA -0.198 4.541 4.740 -0.001 0.000 0.190 289 N C 1.774 177.307 175.510 0.038 0.000 1.017 289 N CA 1.245 54.335 53.050 0.066 0.000 0.859 289 N CB -0.278 38.235 38.487 0.044 0.000 1.002 289 N HN 0.443 nan 8.380 nan 0.000 0.428 290 K N 0.486 120.854 120.400 -0.053 0.000 2.026 290 K HA 0.016 4.335 4.320 -0.001 0.000 0.208 290 K C 2.125 178.674 176.600 -0.085 0.000 1.048 290 K CA 0.892 57.133 56.287 -0.076 0.000 0.929 290 K CB -0.157 32.269 32.500 -0.123 0.000 0.713 290 K HN 0.154 nan 8.250 nan 0.000 0.439 291 I N 1.354 121.877 120.570 -0.079 0.000 2.179 291 I HA -0.310 3.860 4.170 -0.001 0.000 0.242 291 I C 2.458 178.614 176.117 0.065 0.000 1.088 291 I CA 1.415 62.695 61.300 -0.034 0.000 1.357 291 I CB -0.331 37.678 38.000 0.014 0.000 1.051 291 I HN 0.235 nan 8.210 nan 0.000 0.409 292 Q N 0.646 120.464 119.800 0.029 0.000 2.124 292 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 292 Q C 2.494 178.277 176.000 -0.363 0.000 0.977 292 Q CA 1.611 57.404 55.803 -0.016 0.000 0.850 292 Q CB -0.268 28.529 28.738 0.098 0.000 0.901 292 Q HN 0.583 nan 8.270 nan 0.000 0.429 293 A N 0.659 123.213 122.820 -0.444 0.000 1.902 293 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 293 A C 1.854 179.195 177.584 -0.405 0.000 1.181 293 A CA 1.143 52.788 52.037 -0.653 0.000 0.623 293 A CB -0.799 18.072 19.000 -0.215 0.000 0.818 293 A HN 0.450 nan 8.150 nan 0.000 0.443 294 F N -0.514 119.172 119.950 -0.440 0.000 2.126 294 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 294 F C 1.559 176.944 175.800 -0.692 0.000 1.096 294 F CA 1.591 59.235 58.000 -0.594 0.000 1.255 294 F CB -0.243 38.285 39.000 -0.786 0.000 0.997 294 F HN 0.203 nan 8.300 nan 0.000 0.479 295 F N -0.180 119.590 119.950 -0.300 0.000 2.789 295 F HA 0.258 4.785 4.527 -0.000 0.000 0.300 295 F C 2.259 177.932 175.800 -0.212 0.000 1.132 295 F CA 0.465 58.297 58.000 -0.281 0.000 1.404 295 F CB -1.148 37.748 39.000 -0.173 0.000 1.114 295 F HN 0.039 nan 8.300 nan 0.000 0.584 296 A N 0.522 123.215 122.820 -0.211 0.000 1.948 296 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 296 A C 1.718 179.260 177.584 -0.070 0.000 1.177 296 A CA 2.167 54.086 52.037 -0.195 0.000 0.636 296 A CB -0.700 18.011 19.000 -0.483 0.000 0.815 296 A HN 0.412 nan 8.150 nan 0.000 0.449 297 D N -1.178 119.148 120.400 -0.123 0.000 2.424 297 D HA 0.155 4.795 4.640 -0.001 0.000 0.220 297 D C -0.031 176.243 176.300 -0.042 0.000 1.150 297 D CA -0.026 53.929 54.000 -0.074 0.000 0.831 297 D CB -0.076 40.660 40.800 -0.106 0.000 0.981 297 D HN 0.304 nan 8.370 nan 0.000 0.500 298 K N 0.788 121.206 120.400 0.030 0.000 2.292 298 K HA 0.247 4.566 4.320 -0.001 0.000 0.257 298 K C -0.221 176.502 176.600 0.204 0.000 0.940 298 K CA -0.761 55.614 56.287 0.147 0.000 0.811 298 K CB 2.030 34.683 32.500 0.254 0.000 1.120 298 K HN -0.093 nan 8.250 nan 0.000 0.428 299 E N 2.967 123.218 120.200 0.084 0.000 2.316 299 E HA 0.055 4.404 4.350 -0.001 0.000 0.275 299 E C -1.868 174.505 176.600 -0.377 0.000 1.029 299 E CA -2.196 54.169 56.400 -0.060 0.000 0.871 299 E CB 0.835 30.511 29.700 -0.040 0.000 1.022 299 E HN 0.308 nan 8.360 nan 0.000 0.418 300 P HA -0.182 nan 4.420 nan 0.000 0.216 300 P C 0.522 177.444 177.300 -0.630 0.000 1.150 300 P CA 1.335 63.670 63.100 -1.276 0.000 0.843 300 P CB 0.348 31.704 31.700 -0.574 0.000 0.787 301 E N -1.191 118.842 120.200 -0.278 0.000 2.333 301 E HA -0.162 4.187 4.350 -0.001 0.000 0.198 301 E C 1.265 177.838 176.600 -0.045 0.000 1.007 301 E CA 1.097 57.430 56.400 -0.112 0.000 0.845 301 E CB -0.567 29.099 29.700 -0.057 0.000 0.766 301 E HN 0.319 nan 8.360 nan 0.000 0.507 302 D N -1.279 119.095 120.400 -0.044 0.000 2.433 302 D HA -0.021 4.618 4.640 -0.001 0.000 0.211 302 D C -0.641 175.817 176.300 0.264 0.000 1.114 302 D CA -0.242 53.813 54.000 0.091 0.000 0.837 302 D CB 0.202 41.057 40.800 0.091 0.000 0.984 302 D HN -0.055 nan 8.370 nan 0.000 0.505 303 Y N 1.543 121.973 120.300 0.216 0.000 2.712 303 Y HA 0.198 4.748 4.550 -0.001 0.000 0.333 303 Y C 1.306 177.348 175.900 0.236 0.000 1.225 303 Y CA -0.038 58.269 58.100 0.346 0.000 1.499 303 Y CB 0.242 38.876 38.460 0.291 0.000 1.288 303 Y HN -0.103 nan 8.280 nan 0.000 0.575 304 R N 1.487 122.151 120.500 0.274 0.000 2.943 304 R HA 0.449 4.789 4.340 -0.001 0.000 0.246 304 R C -0.247 176.020 176.300 -0.054 0.000 1.201 304 R CA -1.468 54.594 56.100 -0.063 0.000 1.056 304 R CB 0.972 31.051 30.300 -0.370 0.000 1.243 304 R HN 0.615 nan 8.270 nan 0.000 0.498 305 R N 0.944 121.492 120.500 0.079 0.000 2.491 305 R HA 0.157 4.497 4.340 -0.001 0.000 0.283 305 R C -0.960 175.338 176.300 -0.005 0.000 1.072 305 R CA 0.339 56.511 56.100 0.121 0.000 1.048 305 R CB 0.290 30.329 30.300 -0.436 0.000 0.983 305 R HN 0.437 nan 8.270 nan 0.000 0.450 306 Y N 2.303 122.930 120.300 0.546 0.000 2.462 306 Y HA 0.304 4.853 4.550 -0.001 0.000 0.346 306 Y C 0.119 176.271 175.900 0.420 0.000 0.976 306 Y CA -0.988 57.393 58.100 0.468 0.000 1.044 306 Y CB 1.546 40.209 38.460 0.339 0.000 1.230 306 Y HN 0.400 nan 8.280 nan 0.000 0.455 307 K N 2.637 123.309 120.400 0.453 0.000 2.336 307 K HA 0.087 4.407 4.320 -0.001 0.000 0.262 307 K C 1.303 178.018 176.600 0.192 0.000 0.992 307 K CA 0.127 56.624 56.287 0.349 0.000 0.927 307 K CB 0.626 33.215 32.500 0.147 0.000 0.956 307 K HN 0.824 nan 8.250 nan 0.000 0.495 308 I N -0.846 119.818 120.570 0.156 0.000 2.567 308 I HA -0.192 3.978 4.170 -0.001 0.000 0.257 308 I C 1.280 177.142 176.117 -0.426 0.000 1.184 308 I CA 1.292 62.573 61.300 -0.031 0.000 1.451 308 I CB -0.334 37.723 38.000 0.095 0.000 1.089 308 I HN 0.557 nan 8.210 nan 0.000 0.441 309 D N 1.258 121.407 120.400 -0.419 0.000 2.349 309 D HA 0.089 4.729 4.640 -0.001 0.000 0.224 309 D C 1.673 177.684 176.300 -0.483 0.000 1.029 309 D CA 0.783 54.326 54.000 -0.763 0.000 0.879 309 D CB 0.117 40.743 40.800 -0.290 0.000 0.906 309 D HN 0.560 nan 8.370 nan 0.000 0.528 310 G N 0.292 108.869 108.800 -0.372 0.000 2.195 310 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.224 310 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.224 310 G C 0.011 175.007 174.900 0.160 0.000 0.990 310 G CA 0.039 45.014 45.100 -0.207 0.000 0.639 310 G HN 0.553 nan 8.290 nan 0.000 0.514 311 E N 2.617 122.860 120.200 0.071 0.000 2.417 311 E HA 0.341 4.690 4.350 -0.001 0.000 0.261 311 E C -1.921 174.766 176.600 0.144 0.000 1.000 311 E CA -1.338 55.097 56.400 0.058 0.000 0.919 311 E CB 0.837 30.491 29.700 -0.078 0.000 0.955 311 E HN 0.265 nan 8.360 nan 0.000 0.455 312 P HA 0.084 nan 4.420 nan 0.000 0.279 312 P C -0.944 176.296 177.300 -0.101 0.000 1.239 312 P CA 0.019 63.210 63.100 0.152 0.000 0.789 312 P CB 0.490 32.303 31.700 0.189 0.000 0.933 313 F N 0.454 120.326 119.950 -0.130 0.000 2.380 313 F HA 0.223 4.750 4.527 -0.000 0.000 0.319 313 F C 2.175 177.912 175.800 -0.104 0.000 1.113 313 F CA -0.165 57.751 58.000 -0.139 0.000 1.056 313 F CB 0.536 39.413 39.000 -0.204 0.000 1.289 313 F HN 0.377 nan 8.300 nan 0.000 0.515 314 E N -0.152 120.121 120.200 0.120 0.000 2.106 314 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 314 E C 0.371 177.009 176.600 0.063 0.000 0.984 314 E CA 0.645 57.084 56.400 0.065 0.000 0.806 314 E CB -0.048 29.676 29.700 0.041 0.000 0.750 314 E HN 0.502 nan 8.360 nan 0.000 0.458 315 E N 1.877 122.112 120.200 0.058 0.000 2.465 315 E HA -0.068 4.281 4.350 -0.001 0.000 0.260 315 E C -0.431 176.214 176.600 0.075 0.000 0.980 315 E CA -0.039 56.370 56.400 0.015 0.000 0.927 315 E CB 0.501 30.126 29.700 -0.124 0.000 0.934 315 E HN -0.157 nan 8.360 nan 0.000 0.459 316 K N 2.215 122.682 120.400 0.112 0.000 2.202 316 K HA 0.067 4.386 4.320 -0.001 0.000 0.264 316 K C -0.050 176.722 176.600 0.285 0.000 1.010 316 K CA -0.278 56.110 56.287 0.168 0.000 0.940 316 K CB 1.421 33.997 32.500 0.125 0.000 0.983 316 K HN 0.488 nan 8.250 nan 0.000 0.475 317 S N 1.581 117.466 115.700 0.309 0.000 2.546 317 S HA -0.009 4.460 4.470 -0.001 0.000 0.290 317 S C 1.455 176.103 174.600 0.081 0.000 1.290 317 S CA -0.266 58.081 58.200 0.245 0.000 1.069 317 S CB 0.070 63.455 63.200 0.307 0.000 0.846 317 S HN 0.486 nan 8.310 nan 0.000 0.495 318 L N 4.348 125.483 121.223 -0.146 0.000 2.313 318 L HA 0.106 4.446 4.340 -0.001 0.000 0.214 318 L C 0.612 177.187 176.870 -0.490 0.000 1.119 318 L CA 0.619 55.287 54.840 -0.287 0.000 0.809 318 L CB -0.174 41.666 42.059 -0.365 0.000 0.933 318 L HN 0.715 nan 8.230 nan 0.000 0.449 319 H N -0.782 118.341 119.070 0.089 0.000 2.439 319 H HA 0.204 4.759 4.556 -0.001 0.000 0.230 319 H C -1.776 173.686 175.328 0.224 0.000 1.420 319 H CA -1.451 54.726 56.048 0.215 0.000 1.305 319 H CB 0.616 30.590 29.762 0.352 0.000 1.667 319 H HN 0.060 nan 8.280 nan 0.000 0.515 320 P HA -0.089 nan 4.420 nan 0.000 0.221 320 P C 1.606 179.021 177.300 0.191 0.000 1.150 320 P CA 0.453 63.696 63.100 0.239 0.000 0.800 320 P CB 0.683 32.515 31.700 0.219 0.000 0.787 321 V N 0.733 120.763 119.914 0.194 0.000 2.358 321 V HA -0.120 3.999 4.120 -0.001 0.000 0.246 321 V C 2.861 179.051 176.094 0.160 0.000 1.047 321 V CA 2.397 64.821 62.300 0.208 0.000 1.035 321 V CB -1.857 30.116 31.823 0.250 0.000 0.658 321 V HN 0.158 nan 8.190 nan 0.000 0.452 322 G N -0.054 108.837 108.800 0.151 0.000 2.418 322 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 322 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 322 G C 1.563 176.421 174.900 -0.070 0.000 1.158 322 G CA 1.134 46.263 45.100 0.049 0.000 0.771 322 G HN 0.416 nan 8.290 nan 0.000 0.545 323 L N 0.990 122.080 121.223 -0.220 0.000 2.017 323 L HA 0.044 4.384 4.340 -0.001 0.000 0.208 323 L C 2.722 179.381 176.870 -0.352 0.000 1.073 323 L CA 1.317 55.784 54.840 -0.621 0.000 0.745 323 L CB -0.686 40.788 42.059 -0.975 0.000 0.894 323 L HN 0.286 nan 8.230 nan 0.000 0.432 324 I N -0.311 120.178 120.570 -0.135 0.000 2.118 324 I HA -0.377 3.792 4.170 -0.001 0.000 0.241 324 I C 2.601 178.588 176.117 -0.217 0.000 1.070 324 I CA 1.487 62.755 61.300 -0.054 0.000 1.327 324 I CB -0.730 37.348 38.000 0.130 0.000 1.034 324 I HN 0.390 nan 8.210 nan 0.000 0.405 325 A N 0.822 123.436 122.820 -0.343 0.000 1.883 325 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 325 A C 2.459 179.713 177.584 -0.549 0.000 1.186 325 A CA 2.739 54.275 52.037 -0.835 0.000 0.624 325 A CB -1.315 17.328 19.000 -0.594 0.000 0.822 325 A HN 0.560 nan 8.150 nan 0.000 0.444 326 T N -1.912 112.469 114.554 -0.290 0.000 2.777 326 T HA -0.148 4.202 4.350 -0.001 0.000 0.266 326 T C 1.661 176.276 174.700 -0.143 0.000 1.040 326 T CA 1.467 63.468 62.100 -0.165 0.000 1.141 326 T CB -0.579 68.264 68.868 -0.043 0.000 0.868 326 T HN 0.373 nan 8.240 nan 0.000 0.444 327 N N 2.211 120.814 118.700 -0.162 0.000 2.166 327 N HA 0.094 4.833 4.740 -0.001 0.000 0.186 327 N C 2.200 177.665 175.510 -0.075 0.000 1.019 327 N CA 1.464 54.454 53.050 -0.100 0.000 0.856 327 N CB -0.771 37.636 38.487 -0.134 0.000 0.993 327 N HN 0.647 nan 8.380 nan 0.000 0.426 328 A N 0.983 123.719 122.820 -0.140 0.000 1.873 328 A HA -0.060 4.259 4.320 -0.001 0.000 0.215 328 A C 2.260 179.768 177.584 -0.127 0.000 1.186 328 A CA 1.223 53.203 52.037 -0.094 0.000 0.616 328 A CB -0.545 18.366 19.000 -0.149 0.000 0.823 328 A HN 0.280 nan 8.150 nan 0.000 0.442 329 M N 0.016 119.486 119.600 -0.217 0.000 2.149 329 M HA -0.107 4.372 4.480 -0.001 0.000 0.261 329 M C 1.973 178.209 176.300 -0.106 0.000 1.064 329 M CA 1.788 56.992 55.300 -0.160 0.000 1.102 329 M CB -0.407 32.101 32.600 -0.153 0.000 1.369 329 M HN 0.405 nan 8.290 nan 0.000 0.408 330 G N -0.751 108.002 108.800 -0.078 0.000 2.485 330 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.221 330 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.221 330 G C 1.372 176.258 174.900 -0.024 0.000 1.115 330 G CA 1.160 46.233 45.100 -0.044 0.000 0.751 330 G HN 0.558 nan 8.290 nan 0.000 0.567 331 S N 0.382 116.081 115.700 -0.003 0.000 2.440 331 S HA -0.047 4.422 4.470 -0.001 0.000 0.238 331 S C 2.149 176.749 174.600 -0.001 0.000 1.010 331 S CA 0.636 58.863 58.200 0.045 0.000 0.972 331 S CB -0.194 63.081 63.200 0.125 0.000 0.774 331 S HN 0.379 nan 8.310 nan 0.000 0.501 332 L N 0.611 121.801 121.223 -0.056 0.000 2.265 332 L HA -0.110 4.230 4.340 -0.001 0.000 0.215 332 L C 2.374 179.218 176.870 -0.043 0.000 1.117 332 L CA 1.023 55.819 54.840 -0.072 0.000 0.782 332 L CB -0.453 41.548 42.059 -0.097 0.000 0.914 332 L HN 0.339 nan 8.230 nan 0.000 0.441 333 A N -2.208 120.593 122.820 -0.032 0.000 2.275 333 A HA 0.096 4.416 4.320 -0.001 0.000 0.212 333 A C 1.313 178.899 177.584 0.002 0.000 1.201 333 A CA 0.519 52.548 52.037 -0.013 0.000 0.843 333 A CB 0.167 19.158 19.000 -0.015 0.000 0.873 333 A HN 0.196 nan 8.150 nan 0.000 0.492 334 S N -0.274 115.436 115.700 0.016 0.000 2.605 334 S HA 0.231 4.701 4.470 -0.001 0.000 0.142 334 S C 0.738 175.384 174.600 0.076 0.000 1.452 334 S CA 0.207 58.428 58.200 0.034 0.000 1.240 334 S CB -0.065 63.152 63.200 0.027 0.000 1.538 334 S HN 0.773 nan 8.310 nan 0.000 0.394 335 V N -0.470 119.487 119.914 0.072 0.000 2.759 335 V HA 0.091 4.211 4.120 -0.001 0.000 0.256 335 V C 1.045 177.268 176.094 0.215 0.000 1.080 335 V CA 1.594 63.973 62.300 0.132 0.000 1.101 335 V CB -0.294 31.549 31.823 0.033 0.000 0.698 335 V HN 0.571 nan 8.190 nan 0.000 0.477 336 D N 1.319 121.786 120.400 0.113 0.000 2.368 336 D HA 0.254 4.893 4.640 -0.001 0.000 0.218 336 D C 1.137 177.451 176.300 0.024 0.000 1.112 336 D CA 0.691 54.735 54.000 0.074 0.000 0.834 336 D CB 0.593 41.418 40.800 0.041 0.000 0.953 336 D HN 0.611 nan 8.370 nan 0.000 0.505 337 G N 2.113 110.935 108.800 0.038 0.000 2.544 337 G HA2 0.163 4.123 3.960 -0.001 0.000 0.242 337 G HA3 0.163 4.123 3.960 -0.001 0.000 0.242 337 G C -1.154 173.686 174.900 -0.099 0.000 1.247 337 G CA -0.796 44.300 45.100 -0.007 0.000 0.840 337 G HN -0.066 nan 8.290 nan 0.000 0.578 338 P HA -0.100 nan 4.420 nan 0.000 0.220 338 P C 0.182 177.088 177.300 -0.657 0.000 1.148 338 P CA 1.359 64.141 63.100 -0.530 0.000 0.803 338 P CB 0.093 31.319 31.700 -0.790 0.000 0.782 339 Y N -1.851 118.447 120.300 -0.003 0.000 2.500 339 Y HA 0.511 5.061 4.550 -0.001 0.000 0.246 339 Y C 2.377 178.291 175.900 0.022 0.000 1.146 339 Y CA -0.076 58.029 58.100 0.008 0.000 1.230 339 Y CB -0.830 37.648 38.460 0.030 0.000 1.214 339 Y HN -0.110 nan 8.280 nan 0.000 0.526 340 A N 1.034 123.918 122.820 0.105 0.000 1.858 340 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 340 A C 2.196 179.859 177.584 0.132 0.000 1.190 340 A CA 2.240 54.381 52.037 0.172 0.000 0.617 340 A CB -0.403 18.745 19.000 0.245 0.000 0.827 340 A HN 0.300 nan 8.150 nan 0.000 0.443 341 K N 0.212 120.462 120.400 -0.250 0.000 2.063 341 K HA -0.030 4.290 4.320 -0.001 0.000 0.208 341 K C 1.962 178.524 176.600 -0.064 0.000 1.048 341 K CA 1.843 57.816 56.287 -0.524 0.000 0.928 341 K CB -0.614 31.432 32.500 -0.757 0.000 0.713 341 K HN 0.325 nan 8.250 nan 0.000 0.442 342 A N 1.012 123.838 122.820 0.010 0.000 1.902 342 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 342 A C 2.038 179.727 177.584 0.175 0.000 1.181 342 A CA 1.857 53.957 52.037 0.104 0.000 0.623 342 A CB -0.718 18.364 19.000 0.138 0.000 0.818 342 A HN 0.481 nan 8.150 nan 0.000 0.443 343 N N -0.018 118.797 118.700 0.192 0.000 2.142 343 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 343 N C 1.788 177.463 175.510 0.276 0.000 1.023 343 N CA 1.650 54.823 53.050 0.204 0.000 0.852 343 N CB -0.233 38.352 38.487 0.164 0.000 0.998 343 N HN 0.277 nan 8.380 nan 0.000 0.424 344 V N 2.105 122.219 119.914 0.334 0.000 2.343 344 V HA -0.202 3.918 4.120 -0.001 0.000 0.247 344 V C 1.689 178.107 176.094 0.539 0.000 1.051 344 V CA 1.643 64.226 62.300 0.471 0.000 1.036 344 V CB -0.475 31.697 31.823 0.582 0.000 0.654 344 V HN 0.179 nan 8.190 nan 0.000 0.451 345 D N -0.191 120.472 120.400 0.438 0.000 2.117 345 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 345 D C 1.963 178.490 176.300 0.378 0.000 0.987 345 D CA 1.088 55.346 54.000 0.430 0.000 0.829 345 D CB -0.317 40.652 40.800 0.281 0.000 0.961 345 D HN 0.342 nan 8.370 nan 0.000 0.460 346 L N 0.204 121.613 121.223 0.310 0.000 2.012 346 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 346 L C 2.065 179.121 176.870 0.310 0.000 1.073 346 L CA 1.451 56.450 54.840 0.265 0.000 0.748 346 L CB -0.791 41.402 42.059 0.223 0.000 0.891 346 L HN -0.066 nan 8.230 nan 0.000 0.431 347 F N -0.755 119.298 119.950 0.171 0.000 2.102 347 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 347 F C 2.335 178.202 175.800 0.111 0.000 1.105 347 F CA 1.755 59.812 58.000 0.094 0.000 1.239 347 F CB -1.020 38.032 39.000 0.086 0.000 0.991 347 F HN 0.361 nan 8.300 nan 0.000 0.474 348 W N 1.639 122.879 121.300 -0.100 0.000 2.325 348 W HA -0.273 4.386 4.660 -0.001 0.000 0.299 348 W C 1.148 177.570 176.519 -0.162 0.000 1.215 348 W CA 2.106 59.266 57.345 -0.308 0.000 1.244 348 W CB -0.811 28.480 29.460 -0.281 0.000 1.140 348 W HN 0.141 nan 8.180 nan 0.000 0.523 349 N N -0.742 118.074 118.700 0.193 0.000 2.370 349 N HA -0.012 4.728 4.740 -0.001 0.000 0.198 349 N C -0.557 174.990 175.510 0.062 0.000 1.156 349 N CA 0.363 53.497 53.050 0.141 0.000 0.839 349 N CB 0.226 38.839 38.487 0.209 0.000 0.989 349 N HN -0.224 nan 8.380 nan 0.000 0.468 350 T N 1.972 116.543 114.554 0.029 0.000 2.770 350 T HA 0.334 4.684 4.350 -0.001 0.000 0.283 350 T C -2.490 172.282 174.700 0.121 0.000 0.988 350 T CA -1.517 60.643 62.100 0.098 0.000 0.957 350 T CB 1.856 70.844 68.868 0.199 0.000 0.930 350 T HN -0.112 nan 8.240 nan 0.000 0.443 351 P HA 0.229 nan 4.420 nan 0.000 0.274 351 P C -0.172 177.131 177.300 0.006 0.000 1.237 351 P CA -0.628 62.483 63.100 0.019 0.000 0.793 351 P CB 0.420 32.104 31.700 -0.027 0.000 0.977 352 V N 2.271 121.981 119.914 -0.340 0.000 2.814 352 V HA -0.075 4.045 4.120 -0.001 0.000 0.307 352 V C 1.305 177.268 176.094 -0.219 0.000 1.089 352 V CA 0.482 62.426 62.300 -0.593 0.000 1.212 352 V CB -0.440 31.009 31.823 -0.624 0.000 0.912 352 V HN 0.484 nan 8.190 nan 0.000 0.497 353 R N 2.255 122.671 120.500 -0.139 0.000 2.490 353 R HA 0.419 4.758 4.340 -0.001 0.000 0.278 353 R C 0.341 176.621 176.300 -0.033 0.000 1.069 353 R CA -0.066 56.019 56.100 -0.024 0.000 1.080 353 R CB 0.978 31.311 30.300 0.056 0.000 1.030 353 R HN 0.995 nan 8.270 nan 0.000 0.491 354 T N -0.091 114.460 114.554 -0.005 0.000 2.919 354 T HA 0.787 5.136 4.350 -0.001 0.000 0.282 354 T C 0.460 175.180 174.700 0.032 0.000 1.020 354 T CA -0.096 62.005 62.100 0.001 0.000 0.994 354 T CB 1.608 70.472 68.868 -0.007 0.000 1.180 354 T HN 0.867 nan 8.240 nan 0.000 0.566 355 G N 0.879 109.700 108.800 0.035 0.000 2.728 355 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.294 355 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.294 355 G C 0.193 175.135 174.900 0.070 0.000 1.342 355 G CA -0.088 45.040 45.100 0.047 0.000 0.866 355 G HN 0.782 nan 8.290 nan 0.000 0.534 356 N N -0.207 118.535 118.700 0.071 0.000 2.457 356 N HA -0.008 4.732 4.740 -0.001 0.000 0.180 356 N C 1.930 177.520 175.510 0.133 0.000 1.050 356 N CA 0.815 53.916 53.050 0.085 0.000 0.906 356 N CB -0.001 38.523 38.487 0.062 0.000 0.968 356 N HN 0.380 nan 8.380 nan 0.000 0.445 357 R N 0.543 121.134 120.500 0.151 0.000 2.466 357 R HA 0.177 4.517 4.340 -0.001 0.000 0.279 357 R C 1.598 178.101 176.300 0.338 0.000 0.976 357 R CA -0.071 56.179 56.100 0.250 0.000 1.081 357 R CB -0.022 30.353 30.300 0.124 0.000 1.215 357 R HN 0.362 nan 8.270 nan 0.000 0.546 358 R N -0.993 119.648 120.500 0.235 0.000 2.189 358 R HA -0.115 4.225 4.340 -0.001 0.000 0.218 358 R C 1.468 177.883 176.300 0.192 0.000 1.074 358 R CA 1.086 57.297 56.100 0.186 0.000 0.991 358 R CB -0.663 29.694 30.300 0.095 0.000 0.883 358 R HN 0.299 nan 8.270 nan 0.000 0.457 359 Y N 1.003 121.378 120.300 0.126 0.000 2.053 359 Y HA -0.355 4.194 4.550 -0.001 0.000 0.277 359 Y C 2.125 178.094 175.900 0.115 0.000 1.159 359 Y CA 1.886 60.045 58.100 0.097 0.000 1.125 359 Y CB -0.719 37.809 38.460 0.114 0.000 0.969 359 Y HN 0.092 nan 8.280 nan 0.000 0.492 360 Y N 1.508 121.641 120.300 -0.280 0.000 2.163 360 Y HA -0.151 4.398 4.550 -0.001 0.000 0.288 360 Y C 1.961 177.696 175.900 -0.274 0.000 1.136 360 Y CA 2.066 59.863 58.100 -0.505 0.000 1.147 360 Y CB -0.783 37.291 38.460 -0.643 0.000 0.987 360 Y HN 0.357 nan 8.280 nan 0.000 0.509 361 D N -0.350 120.012 120.400 -0.062 0.000 2.104 361 D HA -0.212 4.428 4.640 -0.001 0.000 0.194 361 D C 1.694 177.980 176.300 -0.023 0.000 0.994 361 D CA 1.679 55.687 54.000 0.013 0.000 0.830 361 D CB -0.250 40.668 40.800 0.197 0.000 0.959 361 D HN 0.295 nan 8.370 nan 0.000 0.452 362 N N -0.249 118.413 118.700 -0.063 0.000 2.244 362 N HA -0.078 4.661 4.740 -0.001 0.000 0.183 362 N C 1.568 176.993 175.510 -0.143 0.000 1.016 362 N CA 0.459 53.456 53.050 -0.089 0.000 0.866 362 N CB -0.521 37.884 38.487 -0.136 0.000 0.980 362 N HN 0.283 nan 8.380 nan 0.000 0.430 363 C N 0.353 119.476 119.300 -0.296 0.000 2.436 363 C HA -0.032 4.427 4.460 -0.001 0.000 0.277 363 C C 2.544 177.289 174.990 -0.408 0.000 1.241 363 C CA 0.239 59.003 59.018 -0.425 0.000 1.721 363 C CB -1.092 26.394 27.740 -0.423 0.000 2.043 363 C HN 0.330 nan 8.230 nan 0.000 0.472 364 L N -0.400 120.644 121.223 -0.298 0.000 2.083 364 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 364 L C 2.139 179.015 176.870 0.009 0.000 1.083 364 L CA 1.657 56.415 54.840 -0.137 0.000 0.752 364 L CB -1.484 40.430 42.059 -0.242 0.000 0.899 364 L HN 0.448 nan 8.230 nan 0.000 0.433 365 Y N -0.641 119.623 120.300 -0.060 0.000 2.114 365 Y HA -0.315 4.235 4.550 -0.001 0.000 0.284 365 Y C 2.519 178.539 175.900 0.201 0.000 1.143 365 Y CA 1.545 59.734 58.100 0.148 0.000 1.135 365 Y CB 0.004 38.559 38.460 0.158 0.000 0.980 365 Y HN 0.159 nan 8.280 nan 0.000 0.499 366 L N -0.720 120.684 121.223 0.302 0.000 2.093 366 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 366 L C 1.906 178.882 176.870 0.177 0.000 1.085 366 L CA 1.574 56.543 54.840 0.215 0.000 0.755 366 L CB -1.088 41.008 42.059 0.061 0.000 0.904 366 L HN 0.172 nan 8.230 nan 0.000 0.435 367 F N 0.307 120.329 119.950 0.120 0.000 2.126 367 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 367 F C 2.583 178.507 175.800 0.208 0.000 1.096 367 F CA 1.154 59.241 58.000 0.145 0.000 1.255 367 F CB -1.537 37.538 39.000 0.126 0.000 0.997 367 F HN 0.223 nan 8.300 nan 0.000 0.479 368 A N -0.850 122.139 122.820 0.281 0.000 1.898 368 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 368 A C 2.188 179.973 177.584 0.335 0.000 1.181 368 A CA 1.671 53.768 52.037 0.099 0.000 0.620 368 A CB -0.743 17.990 19.000 -0.445 0.000 0.819 368 A HN 0.280 nan 8.150 nan 0.000 0.442 369 M N -0.137 119.773 119.600 0.516 0.000 2.080 369 M HA -0.053 4.427 4.480 -0.001 0.000 0.260 369 M C 1.919 178.488 176.300 0.449 0.000 1.068 369 M CA 1.454 57.101 55.300 0.578 0.000 1.109 369 M CB -0.722 32.141 32.600 0.439 0.000 1.342 369 M HN 0.398 nan 8.290 nan 0.000 0.405 370 L N -1.120 120.315 121.223 0.353 0.000 2.017 370 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 370 L C 2.475 179.548 176.870 0.338 0.000 1.073 370 L CA 1.298 56.317 54.840 0.297 0.000 0.745 370 L CB -1.084 41.096 42.059 0.202 0.000 0.894 370 L HN 0.369 nan 8.230 nan 0.000 0.432 371 A N -0.055 123.000 122.820 0.391 0.000 1.902 371 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 371 A C 2.182 179.835 177.584 0.115 0.000 1.181 371 A CA 1.384 53.597 52.037 0.294 0.000 0.623 371 A CB -0.698 18.424 19.000 0.203 0.000 0.818 371 A HN 0.375 nan 8.150 nan 0.000 0.443 372 L N 0.504 121.734 121.223 0.012 0.000 2.376 372 L HA -0.073 4.266 4.340 -0.001 0.000 0.219 372 L C 2.295 179.052 176.870 -0.189 0.000 1.133 372 L CA 1.171 55.823 54.840 -0.313 0.000 0.816 372 L CB -0.111 41.436 42.059 -0.854 0.000 0.933 372 L HN 0.559 nan 8.230 nan 0.000 0.449 373 S N -1.233 114.575 115.700 0.180 0.000 2.556 373 S HA 0.211 4.681 4.470 -0.001 0.000 0.216 373 S C 1.421 176.148 174.600 0.211 0.000 0.970 373 S CA 0.224 58.627 58.200 0.339 0.000 0.912 373 S CB 0.452 63.916 63.200 0.441 0.000 0.790 373 S HN 0.441 nan 8.310 nan 0.000 0.504 374 G N 2.060 110.963 108.800 0.173 0.000 2.176 374 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.252 374 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.252 374 G C 0.337 175.302 174.900 0.107 0.000 1.024 374 G CA 0.282 45.493 45.100 0.184 0.000 0.755 374 G HN 0.558 nan 8.290 nan 0.000 0.507 375 N N -0.630 118.150 118.700 0.133 0.000 2.204 375 N HA 0.169 4.908 4.740 -0.001 0.000 0.219 375 N C -0.173 175.426 175.510 0.148 0.000 1.151 375 N CA -0.214 52.886 53.050 0.084 0.000 0.867 375 N CB 0.385 38.938 38.487 0.110 0.000 1.043 375 N HN 0.487 nan 8.380 nan 0.000 0.516 376 F N 2.204 122.193 119.950 0.065 0.000 2.291 376 F HA 0.305 4.831 4.527 -0.001 0.000 0.368 376 F C 0.009 175.914 175.800 0.176 0.000 1.085 376 F CA -0.735 57.388 58.000 0.205 0.000 1.165 376 F CB 0.300 39.452 39.000 0.253 0.000 1.429 376 F HN -0.369 nan 8.300 nan 0.000 0.503 377 K N 4.989 125.469 120.400 0.133 0.000 2.185 377 K HA 0.560 4.880 4.320 -0.001 0.000 0.240 377 K C -0.662 175.425 176.600 -0.855 0.000 0.983 377 K CA -1.017 54.827 56.287 -0.739 0.000 0.873 377 K CB 2.589 34.207 32.500 -1.470 0.000 1.118 377 K HN 0.457 nan 8.250 nan 0.000 0.441 378 I N 1.296 121.188 120.570 -1.130 0.000 2.342 378 I HA 0.166 4.336 4.170 -0.001 0.000 0.291 378 I C -0.848 174.454 176.117 -1.359 0.000 1.010 378 I CA -0.390 60.113 61.300 -1.327 0.000 1.308 378 I CB 0.534 37.824 38.000 -1.184 0.000 1.400 378 I HN 0.349 nan 8.210 nan 0.000 0.488 379 W N 6.488 127.106 121.300 -1.137 0.000 2.294 379 W HA 0.474 5.134 4.660 -0.001 0.000 0.314 379 W C -0.511 175.863 176.519 -0.243 0.000 1.044 379 W CA -0.418 56.568 57.345 -0.599 0.000 1.284 379 W CB 0.712 29.743 29.460 -0.716 0.000 1.231 379 W HN 0.203 nan 8.180 nan 0.000 0.419 380 F N 4.260 124.222 119.950 0.019 0.000 2.378 380 F HA 0.459 4.986 4.527 -0.001 0.000 0.325 380 F C -1.209 174.349 175.800 -0.404 0.000 1.097 380 F CA -2.137 55.804 58.000 -0.098 0.000 1.079 380 F CB 0.097 39.041 39.000 -0.093 0.000 1.240 380 F HN 0.079 nan 8.300 nan 0.000 0.519 381 P HA 0.000 nan 4.420 nan 0.000 0.216 381 P CA 0.000 62.751 63.100 -0.582 0.000 0.800 381 P CB 0.000 31.359 31.700 -0.568 0.000 0.726