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 1noz_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEFYISIETV GNNIVERYID ENGKERTREV EYLPTMFRHc KEXXXXXXXX DATA SEQUENCE GKNcAPQKFP SMKDARDWMK RXXXXXXXXX GMNDFKLAYI SDTYGSEIVY DATA SEQUENCE DRKFVRVANC DIEVTGDKFP DPMKAEYEID AITHYDSIDD RFYVFDLLNS DATA SEQUENCE MYGSVSKWDA KLAAKLDCEG GDEVPQEILD RVIYMPFDNE RDMLMEYINL DATA SEQUENCE WEQKRPAIFT GWNIEGFDVP YIMNRVKMIL GERSMKRFSP IGRVKSKLXX DATA SEQUENCE XXXXSKEIYS IDGVSILDYL DLYKKFAFTN LPSFSLESVA QHETKKGKLP DATA SEQUENCE YDGPINKLRE TNHQRYISYN IIDVESVQAI DKIRGFIDLV LSMSYYAKMP DATA SEQUENCE FSGVMSPIKT WDAIIFNSL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.397 176.300 0.162 0.000 2.045 2 D CA 0.000 54.082 54.000 0.137 0.000 0.868 2 D CB 0.000 40.832 40.800 0.053 0.000 0.688 3 E N 1.761 122.044 120.200 0.138 0.000 6.605 3 E HA -0.086 4.264 4.350 -0.001 0.000 0.187 3 E C -1.536 175.271 176.600 0.345 0.000 1.061 3 E CA 0.331 56.838 56.400 0.179 0.000 1.499 3 E CB -1.264 28.535 29.700 0.166 0.000 0.942 3 E HN 0.424 nan 8.360 nan 0.000 0.316 4 F N 1.042 121.050 119.950 0.096 0.000 2.678 4 F HA 0.665 5.191 4.527 -0.001 0.000 0.308 4 F C -0.421 175.311 175.800 -0.113 0.000 1.118 4 F CA -1.533 56.322 58.000 -0.243 0.000 0.959 4 F CB 0.700 39.377 39.000 -0.537 0.000 1.305 4 F HN 0.095 nan 8.300 nan 0.000 0.443 5 Y N 1.009 121.224 120.300 -0.142 0.000 2.326 5 Y HA 0.687 5.237 4.550 -0.001 0.000 0.333 5 Y C -0.184 175.910 175.900 0.323 0.000 1.240 5 Y CA -0.777 57.377 58.100 0.091 0.000 1.365 5 Y CB 0.521 38.957 38.460 -0.040 0.000 1.289 5 Y HN 0.642 nan 8.280 nan 0.000 0.548 6 I N 0.794 121.597 120.570 0.388 0.000 4.338 6 I HA 0.213 4.383 4.170 -0.001 0.000 0.315 6 I C 0.063 176.346 176.117 0.276 0.000 1.262 6 I CA 0.536 62.066 61.300 0.384 0.000 1.298 6 I CB 0.690 38.865 38.000 0.291 0.000 1.257 6 I HN 0.685 nan 8.210 nan 0.000 0.444 7 S N 0.403 116.243 115.700 0.232 0.000 2.533 7 S HA 0.643 5.113 4.470 -0.001 0.000 0.271 7 S C -1.725 172.904 174.600 0.048 0.000 1.143 7 S CA -0.527 57.741 58.200 0.113 0.000 0.891 7 S CB 1.032 64.297 63.200 0.109 0.000 1.105 7 S HN -0.055 nan 8.310 nan 0.000 0.468 8 I N 4.075 124.609 120.570 -0.059 0.000 2.476 8 I HA 0.553 4.723 4.170 -0.001 0.000 0.281 8 I C -0.162 175.872 176.117 -0.138 0.000 1.040 8 I CA -0.441 60.753 61.300 -0.176 0.000 1.094 8 I CB 1.250 39.085 38.000 -0.275 0.000 1.219 8 I HN 0.617 nan 8.210 nan 0.000 0.450 9 E N 3.620 123.745 120.200 -0.125 0.000 2.393 9 E HA 0.727 5.076 4.350 -0.001 0.000 0.265 9 E C -0.507 176.050 176.600 -0.073 0.000 0.941 9 E CA -0.420 55.943 56.400 -0.061 0.000 0.801 9 E CB 2.863 32.556 29.700 -0.013 0.000 1.313 9 E HN 0.585 nan 8.360 nan 0.000 0.435 10 T N -2.154 112.403 114.554 0.005 0.000 2.912 10 T HA 0.688 5.037 4.350 -0.001 0.000 0.299 10 T C -0.387 174.356 174.700 0.073 0.000 1.052 10 T CA -0.910 61.229 62.100 0.066 0.000 0.996 10 T CB 1.224 70.221 68.868 0.215 0.000 1.070 10 T HN 0.330 nan 8.240 nan 0.000 0.465 11 V N -1.666 118.296 119.914 0.079 0.000 2.777 11 V HA 0.841 4.960 4.120 -0.001 0.000 0.306 11 V C 0.528 176.664 176.094 0.070 0.000 1.112 11 V CA -0.020 62.316 62.300 0.061 0.000 0.917 11 V CB 0.891 32.737 31.823 0.040 0.000 1.018 11 V HN 1.989 nan 8.190 nan 0.000 0.426 12 G N 3.525 112.356 108.800 0.052 0.000 2.305 12 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.287 12 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.287 12 G C 0.528 175.463 174.900 0.058 0.000 1.036 12 G CA 1.087 46.212 45.100 0.042 0.000 0.887 12 G HN 2.079 nan 8.290 nan 0.000 0.505 13 N N -2.239 116.505 118.700 0.074 0.000 2.800 13 N HA -0.209 4.531 4.740 -0.001 0.000 0.250 13 N C 0.206 175.864 175.510 0.247 0.000 1.078 13 N CA 1.326 54.423 53.050 0.079 0.000 0.804 13 N CB -0.756 37.722 38.487 -0.015 0.000 1.135 13 N HN 0.834 nan 8.380 nan 0.000 0.565 14 N N -0.262 118.584 118.700 0.243 0.000 2.362 14 N HA 0.529 5.269 4.740 -0.001 0.000 0.299 14 N C -0.865 174.747 175.510 0.170 0.000 1.170 14 N CA -0.689 52.498 53.050 0.229 0.000 0.825 14 N CB 1.333 39.893 38.487 0.121 0.000 1.299 14 N HN -0.051 nan 8.380 nan 0.000 0.502 15 I N 1.855 122.441 120.570 0.026 0.000 2.353 15 I HA 0.284 4.454 4.170 -0.001 0.000 0.293 15 I C -0.587 175.412 176.117 -0.197 0.000 0.992 15 I CA -0.535 60.614 61.300 -0.251 0.000 1.268 15 I CB 1.207 38.763 38.000 -0.741 0.000 1.387 15 I HN 0.231 nan 8.210 nan 0.000 0.478 16 V N 6.764 126.579 119.914 -0.165 0.000 2.350 16 V HA 0.313 4.433 4.120 -0.001 0.000 0.285 16 V C 0.012 176.044 176.094 -0.104 0.000 1.014 16 V CA -0.665 61.584 62.300 -0.084 0.000 0.831 16 V CB 1.490 33.300 31.823 -0.022 0.000 1.000 16 V HN 0.837 nan 8.190 nan 0.000 0.433 17 E N 5.288 125.447 120.200 -0.068 0.000 2.227 17 E HA 0.753 5.103 4.350 -0.001 0.000 0.268 17 E C -0.775 175.937 176.600 0.187 0.000 0.907 17 E CA -1.073 55.337 56.400 0.018 0.000 0.786 17 E CB 2.171 31.857 29.700 -0.023 0.000 1.191 17 E HN 0.525 nan 8.360 nan 0.000 0.411 18 R N 2.038 122.664 120.500 0.209 0.000 2.494 18 R HA 0.452 4.792 4.340 -0.001 0.000 0.305 18 R C -1.267 175.207 176.300 0.290 0.000 0.959 18 R CA -0.735 55.476 56.100 0.185 0.000 0.864 18 R CB 1.161 31.529 30.300 0.114 0.000 1.159 18 R HN 0.696 nan 8.270 nan 0.000 0.446 19 Y N -0.352 119.979 120.300 0.051 0.000 2.670 19 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 19 Y C -1.283 174.527 175.900 -0.150 0.000 1.185 19 Y CA -1.605 56.487 58.100 -0.012 0.000 1.053 19 Y CB 1.021 39.536 38.460 0.092 0.000 1.298 19 Y HN 0.187 nan 8.280 nan 0.000 0.459 20 I N 4.258 124.616 120.570 -0.352 0.000 2.330 20 I HA 0.136 4.306 4.170 -0.001 0.000 0.286 20 I C 0.311 176.238 176.117 -0.315 0.000 1.025 20 I CA -0.827 60.170 61.300 -0.504 0.000 1.197 20 I CB 0.173 37.691 38.000 -0.804 0.000 1.358 20 I HN 0.905 nan 8.210 nan 0.000 0.467 21 D N 6.190 126.457 120.400 -0.222 0.000 2.273 21 D HA -0.094 4.546 4.640 -0.001 0.000 0.247 21 D C 0.420 176.683 176.300 -0.063 0.000 1.313 21 D CA -0.059 53.969 54.000 0.047 0.000 0.974 21 D CB 0.956 41.778 40.800 0.037 0.000 1.157 21 D HN 0.560 nan 8.370 nan 0.000 0.533 22 E N -1.494 118.708 120.200 0.005 0.000 2.505 22 E HA -0.058 4.292 4.350 -0.001 0.000 0.197 22 E C 0.543 177.105 176.600 -0.064 0.000 1.111 22 E CA 0.272 56.655 56.400 -0.028 0.000 0.887 22 E CB -0.809 28.897 29.700 0.011 0.000 0.913 22 E HN 0.550 nan 8.360 nan 0.000 0.517 23 N N -0.714 117.925 118.700 -0.102 0.000 2.471 23 N HA 0.106 4.846 4.740 -0.001 0.000 0.270 23 N C 0.723 176.150 175.510 -0.139 0.000 1.490 23 N CA -0.006 52.990 53.050 -0.091 0.000 0.850 23 N CB 0.595 39.061 38.487 -0.035 0.000 1.411 23 N HN 0.197 nan 8.380 nan 0.000 0.488 24 G N 1.482 110.086 108.800 -0.327 0.000 2.186 24 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.266 24 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.266 24 G C -0.244 174.552 174.900 -0.175 0.000 0.982 24 G CA 0.518 45.299 45.100 -0.530 0.000 0.670 24 G HN 0.461 nan 8.290 nan 0.000 0.533 25 K N 0.586 120.900 120.400 -0.144 0.000 2.143 25 K HA 0.363 4.683 4.320 -0.001 0.000 0.272 25 K C 0.035 176.519 176.600 -0.194 0.000 1.001 25 K CA -0.612 55.615 56.287 -0.099 0.000 0.915 25 K CB 1.707 34.157 32.500 -0.083 0.000 1.047 25 K HN 0.378 nan 8.250 nan 0.000 0.458 26 E N 4.102 124.210 120.200 -0.153 0.000 2.194 26 E HA 0.060 4.410 4.350 -0.001 0.000 0.284 26 E C -0.631 175.799 176.600 -0.283 0.000 1.035 26 E CA -0.357 55.908 56.400 -0.226 0.000 0.836 26 E CB 0.586 30.224 29.700 -0.103 0.000 1.070 26 E HN 0.377 nan 8.360 nan 0.000 0.401 27 R N 2.627 122.810 120.500 -0.528 0.000 2.919 27 R HA 0.561 4.901 4.340 -0.001 0.000 0.260 27 R C -0.709 175.380 176.300 -0.351 0.000 1.067 27 R CA -0.937 54.900 56.100 -0.438 0.000 1.003 27 R CB 1.895 31.894 30.300 -0.502 0.000 1.192 27 R HN 0.350 nan 8.270 nan 0.000 0.488 28 T N 1.598 116.098 114.554 -0.090 0.000 2.893 28 T HA 0.537 4.887 4.350 -0.001 0.000 0.293 28 T C -0.828 173.953 174.700 0.135 0.000 1.027 28 T CA -1.006 61.129 62.100 0.059 0.000 0.988 28 T CB 1.786 70.672 68.868 0.030 0.000 1.043 28 T HN 0.639 nan 8.240 nan 0.000 0.461 29 R N 0.948 121.556 120.500 0.181 0.000 2.584 29 R HA 0.599 4.939 4.340 -0.001 0.000 0.276 29 R C -1.279 175.063 176.300 0.070 0.000 1.046 29 R CA -1.020 55.164 56.100 0.140 0.000 0.906 29 R CB 1.911 32.328 30.300 0.195 0.000 1.215 29 R HN 0.587 nan 8.270 nan 0.000 0.449 30 E N 3.220 123.452 120.200 0.053 0.000 2.081 30 E HA 0.274 4.623 4.350 -0.001 0.000 0.276 30 E C -0.823 175.805 176.600 0.048 0.000 0.950 30 E CA -0.752 55.667 56.400 0.031 0.000 0.776 30 E CB 1.380 31.101 29.700 0.036 0.000 1.094 30 E HN 0.439 nan 8.360 nan 0.000 0.402 31 V N 3.644 123.582 119.914 0.040 0.000 2.863 31 V HA 0.231 4.351 4.120 -0.001 0.000 0.307 31 V C -0.347 175.838 176.094 0.151 0.000 1.061 31 V CA -0.778 61.585 62.300 0.105 0.000 1.024 31 V CB 1.634 33.553 31.823 0.160 0.000 1.049 31 V HN 0.686 nan 8.190 nan 0.000 0.471 32 E N 2.507 122.815 120.200 0.180 0.000 2.146 32 E HA 0.540 4.890 4.350 -0.001 0.000 0.282 32 E C -1.151 175.627 176.600 0.296 0.000 0.989 32 E CA -0.248 56.263 56.400 0.185 0.000 0.799 32 E CB 1.082 30.852 29.700 0.116 0.000 1.088 32 E HN 0.592 nan 8.360 nan 0.000 0.397 33 Y N 2.562 122.996 120.300 0.224 0.000 2.441 33 Y HA 0.465 5.014 4.550 -0.001 0.000 0.334 33 Y C -1.878 174.288 175.900 0.444 0.000 1.061 33 Y CA -0.889 57.385 58.100 0.290 0.000 1.032 33 Y CB 1.141 39.763 38.460 0.269 0.000 1.266 33 Y HN 0.524 nan 8.280 nan 0.000 0.441 34 L N 8.793 129.679 121.223 -0.561 0.000 2.356 34 L HA 0.559 4.899 4.340 -0.001 0.000 0.277 34 L C -2.365 174.120 176.870 -0.641 0.000 0.996 34 L CA -1.970 52.646 54.840 -0.373 0.000 0.822 34 L CB 2.463 44.372 42.059 -0.249 0.000 1.256 34 L HN 0.530 nan 8.230 nan 0.000 0.413 35 P HA 0.154 nan 4.420 nan 0.000 0.274 35 P C -0.193 177.264 177.300 0.260 0.000 1.237 35 P CA -0.247 62.970 63.100 0.194 0.000 0.793 35 P CB 1.314 33.391 31.700 0.629 0.000 0.977 36 T N 0.074 114.807 114.554 0.299 0.000 3.092 36 T HA 0.320 4.669 4.350 -0.001 0.000 0.258 36 T C 0.622 175.404 174.700 0.137 0.000 1.031 36 T CA 0.297 62.557 62.100 0.267 0.000 0.925 36 T CB -0.301 68.635 68.868 0.114 0.000 1.036 36 T HN 0.386 nan 8.240 nan 0.000 0.544 37 M N 0.099 119.734 119.600 0.058 0.000 2.721 37 M HA 0.446 4.926 4.480 -0.001 0.000 0.271 37 M C -0.876 175.311 176.300 -0.189 0.000 1.259 37 M CA -0.817 54.328 55.300 -0.259 0.000 0.835 37 M CB 2.227 34.574 32.600 -0.423 0.000 1.689 37 M HN 0.115 nan 8.290 nan 0.000 0.470 38 F N -1.647 117.981 119.950 -0.536 0.000 2.801 38 F HA 0.527 5.054 4.527 -0.001 0.000 0.381 38 F C -0.078 175.696 175.800 -0.044 0.000 0.861 38 F CA -0.422 57.268 58.000 -0.517 0.000 1.039 38 F CB 0.534 38.456 39.000 -1.797 0.000 1.041 38 F HN 0.573 nan 8.300 nan 0.000 0.596 39 R N 3.314 123.448 120.500 -0.609 0.000 2.080 39 R HA -0.163 4.177 4.340 -0.001 0.000 0.362 39 R C 1.081 177.341 176.300 -0.066 0.000 1.156 39 R CA 0.779 56.711 56.100 -0.280 0.000 0.964 39 R CB -1.390 28.905 30.300 -0.008 0.000 2.865 39 R HN 0.813 nan 8.270 nan 0.000 0.490 40 H N 0.618 119.608 119.070 -0.133 0.000 2.421 40 H HA -0.123 4.432 4.556 -0.000 0.000 0.298 40 H C 1.783 177.232 175.328 0.201 0.000 1.087 40 H CA 1.913 58.088 56.048 0.212 0.000 1.330 40 H CB -0.256 29.588 29.762 0.137 0.000 1.388 40 H HN 0.773 nan 8.280 nan 0.000 0.526 41 c N 0.933 119.254 118.600 -0.465 0.000 2.472 41 c HA 0.192 4.761 4.570 -0.001 0.000 0.278 41 c C 1.932 176.006 174.090 -0.027 0.000 1.447 41 c CA -0.242 55.963 56.329 -0.206 0.000 1.773 41 c CB -0.377 41.955 42.510 -0.297 0.000 1.793 41 c HN 0.229 nan 8.230 nan 0.000 0.544 42 K N 1.768 122.200 120.400 0.052 0.000 2.426 42 K HA 0.167 4.487 4.320 -0.001 0.000 0.193 42 K C 0.713 177.359 176.600 0.076 0.000 1.028 42 K CA 0.391 56.733 56.287 0.091 0.000 1.047 42 K CB -0.023 32.575 32.500 0.163 0.000 0.821 42 K HN 0.749 nan 8.250 nan 0.000 0.513 53 K N 0.976 121.434 120.400 0.096 0.000 2.385 53 K HA 0.671 4.991 4.320 -0.001 0.000 0.248 53 K C -0.334 176.354 176.600 0.146 0.000 0.955 53 K CA -1.072 55.288 56.287 0.121 0.000 0.816 53 K CB 2.503 35.047 32.500 0.074 0.000 1.250 53 K HN 0.275 nan 8.250 nan 0.000 0.434 54 N N -0.148 118.631 118.700 0.132 0.000 3.574 54 N HA 0.567 5.307 4.740 -0.001 0.000 0.340 54 N C -1.721 173.766 175.510 -0.038 0.000 1.650 54 N CA -0.361 52.716 53.050 0.045 0.000 0.762 54 N CB 1.682 40.178 38.487 0.015 0.000 2.206 54 N HN 0.777 nan 8.380 nan 0.000 0.621 55 c N -0.909 117.622 118.600 -0.115 0.000 3.303 55 c HA 0.833 5.403 4.570 -0.001 0.000 0.340 55 c C -0.444 173.571 174.090 -0.125 0.000 1.274 55 c CA -1.145 55.110 56.329 -0.123 0.000 1.234 55 c CB 0.337 42.646 42.510 -0.334 0.000 1.532 55 c HN 0.764 nan 8.230 nan 0.000 0.483 56 A N 3.107 125.891 122.820 -0.061 0.000 2.440 56 A HA 0.730 5.050 4.320 -0.001 0.000 0.251 56 A C -1.773 175.722 177.584 -0.149 0.000 1.089 56 A CA -0.600 51.377 52.037 -0.100 0.000 0.779 56 A CB -0.251 18.703 19.000 -0.078 0.000 1.022 56 A HN 0.872 nan 8.150 nan 0.000 0.492 57 P HA 0.299 nan 4.420 nan 0.000 0.274 57 P C -1.167 175.893 177.300 -0.401 0.000 1.256 57 P CA -0.128 62.782 63.100 -0.317 0.000 0.795 57 P CB 0.755 32.219 31.700 -0.394 0.000 1.038 58 Q N -1.166 118.294 119.800 -0.567 0.000 2.386 58 Q HA 0.430 4.770 4.340 -0.001 0.000 0.274 58 Q C -1.284 174.508 176.000 -0.347 0.000 1.011 58 Q CA -1.174 54.379 55.803 -0.416 0.000 0.867 58 Q CB 1.246 29.784 28.738 -0.334 0.000 1.409 58 Q HN 0.077 nan 8.270 nan 0.000 0.395 59 K N 1.487 121.764 120.400 -0.205 0.000 2.448 59 K HA 0.255 4.575 4.320 -0.001 0.000 0.278 59 K C -0.892 175.675 176.600 -0.056 0.000 1.009 59 K CA 0.091 56.299 56.287 -0.132 0.000 0.995 59 K CB 0.277 32.734 32.500 -0.073 0.000 0.917 59 K HN 0.381 nan 8.250 nan 0.000 0.481 60 F N 4.644 124.618 119.950 0.040 0.000 2.496 60 F HA 0.124 4.651 4.527 -0.001 0.000 0.344 60 F C -1.138 174.641 175.800 -0.034 0.000 1.155 60 F CA -1.513 56.459 58.000 -0.046 0.000 1.302 60 F CB 0.393 39.300 39.000 -0.153 0.000 1.159 60 F HN 0.622 nan 8.300 nan 0.000 0.595 61 P HA 0.015 nan 4.420 nan 0.000 0.217 61 P C -0.542 176.792 177.300 0.056 0.000 1.153 61 P CA 0.752 63.899 63.100 0.077 0.000 0.843 61 P CB 0.322 32.056 31.700 0.056 0.000 0.794 62 S N -2.355 113.373 115.700 0.048 0.000 2.627 62 S HA 0.394 4.864 4.470 -0.001 0.000 0.283 62 S C 0.645 175.203 174.600 -0.070 0.000 1.127 62 S CA -0.721 57.475 58.200 -0.006 0.000 0.863 62 S CB 0.974 64.162 63.200 -0.020 0.000 1.121 62 S HN -0.140 nan 8.310 nan 0.000 0.479 63 M N 1.025 120.573 119.600 -0.087 0.000 2.629 63 M HA 0.050 4.530 4.480 -0.001 0.000 0.257 63 M C 1.706 177.904 176.300 -0.170 0.000 1.071 63 M CA 1.130 56.348 55.300 -0.137 0.000 1.077 63 M CB -0.123 32.423 32.600 -0.090 0.000 1.423 63 M HN 0.670 nan 8.290 nan 0.000 0.508 64 K N 0.097 120.415 120.400 -0.136 0.000 2.166 64 K HA -0.047 4.272 4.320 -0.001 0.000 0.201 64 K C 1.148 177.645 176.600 -0.171 0.000 1.052 64 K CA 0.999 57.211 56.287 -0.125 0.000 0.969 64 K CB -0.069 32.386 32.500 -0.075 0.000 0.761 64 K HN 0.385 nan 8.250 nan 0.000 0.459 65 D N 0.804 121.089 120.400 -0.193 0.000 2.084 65 D HA -0.124 4.516 4.640 -0.001 0.000 0.196 65 D C 1.753 177.689 176.300 -0.606 0.000 0.985 65 D CA 1.378 55.246 54.000 -0.219 0.000 0.826 65 D CB -0.119 40.669 40.800 -0.020 0.000 0.978 65 D HN 0.163 nan 8.370 nan 0.000 0.456 66 A N 1.081 123.184 122.820 -1.195 0.000 1.978 66 A HA -0.220 4.100 4.320 -0.001 0.000 0.220 66 A C 2.181 179.374 177.584 -0.651 0.000 1.170 66 A CA 1.547 52.516 52.037 -1.779 0.000 0.636 66 A CB -0.565 17.647 19.000 -1.314 0.000 0.810 66 A HN 0.104 nan 8.150 nan 0.000 0.448 67 R N -0.555 119.708 120.500 -0.396 0.000 2.115 67 R HA -0.087 4.253 4.340 -0.001 0.000 0.226 67 R C 0.763 176.983 176.300 -0.133 0.000 1.100 67 R CA 1.534 57.509 56.100 -0.209 0.000 0.980 67 R CB -0.069 30.133 30.300 -0.163 0.000 0.875 67 R HN 0.502 nan 8.270 nan 0.000 0.445 68 D N -0.791 119.541 120.400 -0.113 0.000 2.360 68 D HA -0.121 4.519 4.640 -0.001 0.000 0.210 68 D C 1.306 177.598 176.300 -0.014 0.000 1.047 68 D CA 0.132 54.095 54.000 -0.062 0.000 0.854 68 D CB 0.023 40.792 40.800 -0.051 0.000 0.936 68 D HN 0.423 nan 8.370 nan 0.000 0.514 69 W N 1.401 122.569 121.300 -0.220 0.000 2.444 69 W HA -0.073 4.587 4.660 -0.000 0.000 0.308 69 W C 1.494 177.929 176.519 -0.141 0.000 1.183 69 W CA 0.294 57.550 57.345 -0.147 0.000 1.340 69 W CB -0.287 29.079 29.460 -0.157 0.000 1.138 69 W HN -0.187 nan 8.180 nan 0.000 0.510 70 M N 1.488 121.101 119.600 0.023 0.000 2.346 70 M HA -0.162 4.318 4.480 -0.001 0.000 0.263 70 M C 1.381 177.548 176.300 -0.221 0.000 1.064 70 M CA 1.434 56.638 55.300 -0.160 0.000 1.083 70 M CB -0.735 31.777 32.600 -0.146 0.000 1.399 70 M HN -0.100 nan 8.290 nan 0.000 0.435 71 K N -0.658 119.642 120.400 -0.166 0.000 2.367 71 K HA 0.178 4.497 4.320 -0.001 0.000 0.194 71 K C 0.897 177.403 176.600 -0.156 0.000 1.027 71 K CA 0.087 56.290 56.287 -0.141 0.000 1.075 71 K CB 0.138 32.579 32.500 -0.098 0.000 0.845 71 K HN 0.312 nan 8.250 nan 0.000 0.529 83 M N 1.904 121.561 119.600 0.096 0.000 2.296 83 M HA -0.002 4.478 4.480 -0.001 0.000 0.265 83 M C 2.001 178.432 176.300 0.217 0.000 1.064 83 M CA 1.441 56.853 55.300 0.186 0.000 1.109 83 M CB -0.363 32.310 32.600 0.122 0.000 1.396 83 M HN 0.717 nan 8.290 nan 0.000 0.430 84 N N -0.589 118.170 118.700 0.099 0.000 2.244 84 N HA -0.180 4.560 4.740 -0.001 0.000 0.183 84 N C 0.888 176.384 175.510 -0.023 0.000 1.016 84 N CA 1.312 54.382 53.050 0.033 0.000 0.866 84 N CB -0.005 38.482 38.487 0.000 0.000 0.980 84 N HN 0.290 nan 8.380 nan 0.000 0.430 85 D N -0.037 120.334 120.400 -0.048 0.000 2.183 85 D HA -0.087 4.552 4.640 -0.001 0.000 0.203 85 D C 1.475 177.775 176.300 -0.000 0.000 0.969 85 D CA 0.315 54.120 54.000 -0.326 0.000 0.842 85 D CB -0.312 40.272 40.800 -0.361 0.000 0.957 85 D HN 0.252 nan 8.370 nan 0.000 0.484 86 F N 2.243 122.259 119.950 0.110 0.000 2.075 86 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 86 F C 1.892 177.823 175.800 0.219 0.000 1.113 86 F CA 1.479 59.646 58.000 0.279 0.000 1.218 86 F CB -0.205 38.962 39.000 0.279 0.000 0.984 86 F HN -0.158 nan 8.300 nan 0.000 0.472 87 K N 0.191 120.624 120.400 0.054 0.000 2.057 87 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 87 K C 2.251 178.805 176.600 -0.077 0.000 1.049 87 K CA 1.635 57.833 56.287 -0.148 0.000 0.931 87 K CB -0.558 31.870 32.500 -0.120 0.000 0.714 87 K HN 0.342 nan 8.250 nan 0.000 0.440 88 L N 0.731 121.932 121.223 -0.037 0.000 2.079 88 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 88 L C 2.605 179.574 176.870 0.164 0.000 1.081 88 L CA 1.155 55.998 54.840 0.005 0.000 0.752 88 L CB -0.522 41.480 42.059 -0.096 0.000 0.896 88 L HN 0.239 nan 8.230 nan 0.000 0.433 89 A N -0.780 122.219 122.820 0.298 0.000 1.855 89 A HA -0.289 4.031 4.320 -0.001 0.000 0.215 89 A C 2.151 179.839 177.584 0.174 0.000 1.191 89 A CA 1.518 53.814 52.037 0.432 0.000 0.613 89 A CB -0.986 18.399 19.000 0.641 0.000 0.829 89 A HN 0.461 nan 8.150 nan 0.000 0.442 90 Y N 0.906 121.080 120.300 -0.210 0.000 2.069 90 Y HA -0.307 4.242 4.550 -0.000 0.000 0.278 90 Y C 2.025 177.693 175.900 -0.386 0.000 1.175 90 Y CA 2.132 59.752 58.100 -0.800 0.000 1.134 90 Y CB -0.416 37.393 38.460 -1.086 0.000 0.965 90 Y HN 0.296 nan 8.280 nan 0.000 0.498 91 I N -0.500 120.019 120.570 -0.085 0.000 2.118 91 I HA -0.432 3.738 4.170 -0.001 0.000 0.241 91 I C 2.510 178.614 176.117 -0.022 0.000 1.070 91 I CA 1.884 63.160 61.300 -0.040 0.000 1.327 91 I CB -0.797 37.108 38.000 -0.159 0.000 1.034 91 I HN 0.191 nan 8.210 nan 0.000 0.405 92 S N 0.280 115.977 115.700 -0.005 0.000 2.383 92 S HA -0.210 4.259 4.470 -0.001 0.000 0.229 92 S C 1.583 176.149 174.600 -0.056 0.000 1.030 92 S CA 1.672 59.880 58.200 0.014 0.000 1.002 92 S CB -0.363 62.867 63.200 0.050 0.000 0.829 92 S HN 0.442 nan 8.310 nan 0.000 0.467 93 D N 0.867 121.193 120.400 -0.124 0.000 2.123 93 D HA -0.018 4.621 4.640 -0.001 0.000 0.200 93 D C 2.045 178.160 176.300 -0.309 0.000 0.976 93 D CA 1.221 55.131 54.000 -0.151 0.000 0.831 93 D CB -0.536 40.233 40.800 -0.052 0.000 0.974 93 D HN 0.335 nan 8.370 nan 0.000 0.469 94 T N -1.029 113.190 114.554 -0.559 0.000 2.985 94 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 94 T C 0.228 174.417 174.700 -0.852 0.000 1.076 94 T CA 0.665 62.280 62.100 -0.808 0.000 1.135 94 T CB -0.010 68.118 68.868 -1.234 0.000 0.890 94 T HN 0.167 nan 8.240 nan 0.000 0.480 95 Y N 0.362 120.589 120.300 -0.123 0.000 2.473 95 Y HA 0.505 5.055 4.550 -0.000 0.000 0.345 95 Y C 1.478 177.374 175.900 -0.006 0.000 0.932 95 Y CA -1.280 56.813 58.100 -0.011 0.000 1.124 95 Y CB 0.317 38.845 38.460 0.114 0.000 1.162 95 Y HN 0.089 nan 8.280 nan 0.000 0.629 96 G N 0.020 108.831 108.800 0.020 0.000 2.559 96 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.216 96 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.216 96 G C 0.500 175.418 174.900 0.030 0.000 1.126 96 G CA 0.404 45.512 45.100 0.013 0.000 0.778 96 G HN 0.380 nan 8.290 nan 0.000 0.543 97 S N -0.761 114.973 115.700 0.058 0.000 2.718 97 S HA 0.451 4.921 4.470 -0.001 0.000 0.300 97 S C -0.261 174.387 174.600 0.082 0.000 1.117 97 S CA -0.860 57.372 58.200 0.053 0.000 1.002 97 S CB 2.062 65.290 63.200 0.047 0.000 1.092 97 S HN 0.339 nan 8.310 nan 0.000 0.542 98 E N 0.545 120.785 120.200 0.067 0.000 2.529 98 E HA 0.022 4.372 4.350 -0.001 0.000 0.259 98 E C -0.783 175.884 176.600 0.112 0.000 0.966 98 E CA -0.046 56.405 56.400 0.086 0.000 0.937 98 E CB 0.138 29.888 29.700 0.084 0.000 0.923 98 E HN 0.437 nan 8.360 nan 0.000 0.468 99 I N 4.637 125.289 120.570 0.136 0.000 2.529 99 I HA 0.066 4.236 4.170 -0.001 0.000 0.284 99 I C -0.389 175.791 176.117 0.105 0.000 1.082 99 I CA -0.643 60.718 61.300 0.102 0.000 1.406 99 I CB 1.147 39.164 38.000 0.029 0.000 1.405 99 I HN 0.316 nan 8.210 nan 0.000 0.548 100 V N 7.453 127.388 119.914 0.035 0.000 2.357 100 V HA 0.353 4.473 4.120 -0.001 0.000 0.284 100 V C -0.601 175.380 176.094 -0.188 0.000 1.018 100 V CA -0.632 61.644 62.300 -0.039 0.000 0.841 100 V CB 0.704 32.524 31.823 -0.005 0.000 0.991 100 V HN 0.591 nan 8.190 nan 0.000 0.437 101 Y N 1.278 121.261 120.300 -0.528 0.000 2.633 101 Y HA 0.914 5.463 4.550 -0.001 0.000 0.339 101 Y C -0.837 174.770 175.900 -0.489 0.000 1.045 101 Y CA -1.911 55.479 58.100 -1.183 0.000 1.098 101 Y CB 1.710 39.172 38.460 -1.662 0.000 1.296 101 Y HN 0.463 nan 8.280 nan 0.000 0.494 102 D N 0.672 120.921 120.400 -0.250 0.000 2.736 102 D HA 0.214 4.854 4.640 -0.001 0.000 0.243 102 D C 0.416 176.904 176.300 0.314 0.000 1.304 102 D CA -0.606 53.480 54.000 0.144 0.000 0.934 102 D CB 2.115 43.219 40.800 0.506 0.000 1.382 102 D HN 0.789 nan 8.370 nan 0.000 0.571 103 R N 3.322 123.921 120.500 0.166 0.000 2.152 103 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 103 R C 1.928 178.281 176.300 0.088 0.000 1.117 103 R CA 1.940 58.141 56.100 0.168 0.000 0.981 103 R CB 0.086 30.449 30.300 0.104 0.000 0.870 103 R HN 0.358 nan 8.270 nan 0.000 0.451 104 K N -0.805 119.561 120.400 -0.056 0.000 2.360 104 K HA -0.140 4.180 4.320 -0.001 0.000 0.201 104 K C 0.699 177.050 176.600 -0.414 0.000 1.046 104 K CA 1.297 57.419 56.287 -0.275 0.000 0.945 104 K CB -0.111 32.129 32.500 -0.434 0.000 0.750 104 K HN 0.197 nan 8.250 nan 0.000 0.464 105 F N 1.324 121.384 119.950 0.184 0.000 2.749 105 F HA 0.173 4.700 4.527 -0.000 0.000 0.300 105 F C 0.254 176.158 175.800 0.174 0.000 1.103 105 F CA -0.412 57.692 58.000 0.173 0.000 1.342 105 F CB 0.679 39.812 39.000 0.222 0.000 1.098 105 F HN -0.249 nan 8.300 nan 0.000 0.586 106 V N 1.512 121.606 119.914 0.300 0.000 2.350 106 V HA 0.286 4.405 4.120 -0.001 0.000 0.276 106 V C 0.340 176.509 176.094 0.126 0.000 1.028 106 V CA -1.036 61.412 62.300 0.246 0.000 0.860 106 V CB 1.295 33.275 31.823 0.262 0.000 0.990 106 V HN 0.045 nan 8.190 nan 0.000 0.453 107 R N 4.317 124.878 120.500 0.103 0.000 2.248 107 R HA 0.449 4.789 4.340 -0.001 0.000 0.337 107 R C -1.216 175.117 176.300 0.055 0.000 1.085 107 R CA -0.178 55.952 56.100 0.050 0.000 0.934 107 R CB 0.692 31.003 30.300 0.017 0.000 1.034 107 R HN 0.569 nan 8.270 nan 0.000 0.465 108 V N 4.248 124.195 119.914 0.056 0.000 2.398 108 V HA 0.634 4.754 4.120 -0.001 0.000 0.286 108 V C 0.022 176.155 176.094 0.065 0.000 1.026 108 V CA -0.496 61.846 62.300 0.069 0.000 0.868 108 V CB 1.292 33.161 31.823 0.077 0.000 0.982 108 V HN 0.924 nan 8.190 nan 0.000 0.443 109 A N 4.835 127.680 122.820 0.042 0.000 2.430 109 A HA 0.989 5.309 4.320 -0.001 0.000 0.300 109 A C -0.675 176.763 177.584 -0.243 0.000 1.124 109 A CA -0.797 51.208 52.037 -0.053 0.000 0.766 109 A CB 1.852 20.809 19.000 -0.070 0.000 1.328 109 A HN 1.135 nan 8.150 nan 0.000 0.424 110 N N -1.359 117.117 118.700 -0.374 0.000 2.521 110 N HA 0.519 5.258 4.740 -0.001 0.000 0.269 110 N C -0.716 174.645 175.510 -0.249 0.000 1.079 110 N CA -0.393 52.348 53.050 -0.515 0.000 0.980 110 N CB 1.216 39.561 38.487 -0.237 0.000 1.667 110 N HN 1.145 nan 8.380 nan 0.000 0.498 111 C N 0.148 119.371 119.300 -0.128 0.000 2.803 111 C HA 0.846 5.306 4.460 -0.001 0.000 0.389 111 C C -1.255 173.826 174.990 0.150 0.000 1.433 111 C CA -0.458 58.682 59.018 0.204 0.000 1.714 111 C CB 1.771 29.850 27.740 0.564 0.000 2.106 111 C HN 0.876 nan 8.230 nan 0.000 0.480 112 D N 0.565 121.056 120.400 0.153 0.000 2.688 112 D HA 0.399 5.039 4.640 -0.001 0.000 0.210 112 D C -0.895 175.435 176.300 0.050 0.000 1.333 112 D CA -0.098 53.962 54.000 0.100 0.000 0.920 112 D CB 1.426 42.261 40.800 0.058 0.000 1.554 112 D HN 0.890 nan 8.370 nan 0.000 0.579 113 I N -0.530 120.069 120.570 0.049 0.000 2.924 113 I HA 0.696 4.866 4.170 -0.001 0.000 0.316 113 I C -0.481 175.606 176.117 -0.050 0.000 1.014 113 I CA -0.442 60.846 61.300 -0.019 0.000 1.106 113 I CB 1.942 39.914 38.000 -0.048 0.000 1.311 113 I HN -0.008 nan 8.210 nan 0.000 0.502 114 E N 2.925 123.065 120.200 -0.099 0.000 2.256 114 E HA 0.541 4.891 4.350 -0.001 0.000 0.268 114 E C -1.502 175.053 176.600 -0.076 0.000 0.877 114 E CA -0.632 55.680 56.400 -0.147 0.000 0.757 114 E CB 2.770 32.288 29.700 -0.305 0.000 1.183 114 E HN 0.512 nan 8.360 nan 0.000 0.418 115 V N 2.628 122.473 119.914 -0.116 0.000 2.447 115 V HA 0.264 4.383 4.120 -0.001 0.000 0.292 115 V C -0.214 175.779 176.094 -0.169 0.000 1.021 115 V CA -0.613 61.606 62.300 -0.134 0.000 0.850 115 V CB 1.986 33.641 31.823 -0.280 0.000 1.005 115 V HN 0.577 nan 8.190 nan 0.000 0.426 116 T N 3.936 118.367 114.554 -0.205 0.000 2.806 116 T HA 0.761 5.110 4.350 -0.001 0.000 0.290 116 T C 0.407 174.559 174.700 -0.914 0.000 0.966 116 T CA 0.130 61.953 62.100 -0.462 0.000 1.060 116 T CB 1.388 69.958 68.868 -0.497 0.000 0.927 116 T HN 1.102 nan 8.240 nan 0.000 0.485 117 G N 2.230 110.411 108.800 -1.032 0.000 2.451 117 G HA2 0.435 4.395 3.960 -0.001 0.000 0.292 117 G HA3 0.435 4.395 3.960 -0.001 0.000 0.292 117 G C -1.511 172.891 174.900 -0.829 0.000 1.427 117 G CA -0.811 43.365 45.100 -1.540 0.000 0.792 117 G HN 0.526 nan 8.290 nan 0.000 0.498 118 D N -0.191 119.878 120.400 -0.552 0.000 2.440 118 D HA 0.330 4.970 4.640 -0.001 0.000 0.269 118 D C 0.850 177.220 176.300 0.116 0.000 1.249 118 D CA -0.083 53.893 54.000 -0.040 0.000 1.055 118 D CB 0.654 41.548 40.800 0.157 0.000 1.104 118 D HN 0.309 nan 8.370 nan 0.000 0.561 119 K N -1.233 119.294 120.400 0.212 0.000 11.179 119 K HA -0.274 4.046 4.320 -0.001 0.000 0.530 119 K C 0.090 176.925 176.600 0.390 0.000 0.396 119 K CA 2.036 58.500 56.287 0.296 0.000 1.922 119 K CB -1.084 31.640 32.500 0.373 0.000 0.793 119 K HN 0.631 nan 8.250 nan 0.000 1.249 120 F N -1.992 118.116 119.950 0.263 0.000 2.764 120 F HA 0.227 4.753 4.527 -0.001 0.000 0.329 120 F C -2.936 173.093 175.800 0.382 0.000 1.116 120 F CA -1.098 57.026 58.000 0.207 0.000 0.876 120 F CB 0.444 39.530 39.000 0.142 0.000 1.628 120 F HN -0.035 nan 8.300 nan 0.000 0.473 121 P HA 0.185 nan 4.420 nan 0.000 0.231 121 P C -1.276 176.241 177.300 0.362 0.000 1.811 121 P CA 0.229 63.374 63.100 0.076 0.000 1.051 121 P CB 0.015 31.672 31.700 -0.071 0.000 1.951 122 D N 2.850 123.590 120.400 0.567 0.000 2.412 122 D HA -0.001 4.639 4.640 -0.001 0.000 0.257 122 D C -1.244 175.253 176.300 0.328 0.000 1.217 122 D CA -1.551 52.800 54.000 0.586 0.000 0.897 122 D CB 0.705 41.729 40.800 0.373 0.000 1.132 122 D HN 0.130 nan 8.370 nan 0.000 0.493 123 P HA -0.175 nan 4.420 nan 0.000 0.218 123 P C 1.405 178.618 177.300 -0.145 0.000 1.148 123 P CA 1.325 64.424 63.100 -0.001 0.000 0.822 123 P CB 0.090 31.810 31.700 0.033 0.000 0.784 124 M N -1.205 118.392 119.600 -0.005 0.000 2.132 124 M HA -0.171 4.309 4.480 -0.001 0.000 0.263 124 M C 2.248 178.498 176.300 -0.083 0.000 1.065 124 M CA 1.810 57.097 55.300 -0.022 0.000 1.122 124 M CB -0.484 32.127 32.600 0.018 0.000 1.365 124 M HN -0.164 nan 8.290 nan 0.000 0.411 125 K N 0.432 120.781 120.400 -0.085 0.000 2.076 125 K HA 0.090 4.409 4.320 -0.001 0.000 0.204 125 K C 0.572 177.024 176.600 -0.248 0.000 1.051 125 K CA 0.856 57.071 56.287 -0.120 0.000 0.949 125 K CB 0.029 32.491 32.500 -0.064 0.000 0.726 125 K HN 0.274 nan 8.250 nan 0.000 0.443 126 A N 1.789 124.344 122.820 -0.442 0.000 2.415 126 A HA -0.241 4.079 4.320 -0.001 0.000 0.292 126 A C 0.743 178.090 177.584 -0.395 0.000 1.452 126 A CA 1.429 52.966 52.037 -0.834 0.000 0.750 126 A CB -1.895 16.574 19.000 -0.886 0.000 1.099 126 A HN 0.767 nan 8.150 nan 0.000 0.391 127 E N -1.188 118.839 120.200 -0.288 0.000 2.340 127 E HA 0.161 4.511 4.350 -0.001 0.000 0.194 127 E C 0.117 176.625 176.600 -0.153 0.000 0.996 127 E CA 0.188 56.429 56.400 -0.264 0.000 0.869 127 E CB 0.086 29.553 29.700 -0.388 0.000 0.835 127 E HN 0.740 nan 8.360 nan 0.000 0.493 128 Y N 2.458 122.897 120.300 0.231 0.000 2.334 128 Y HA 0.286 4.836 4.550 -0.001 0.000 0.328 128 Y C 0.153 176.195 175.900 0.235 0.000 1.130 128 Y CA -1.517 56.723 58.100 0.233 0.000 1.163 128 Y CB 0.815 39.380 38.460 0.176 0.000 1.207 128 Y HN -0.077 nan 8.280 nan 0.000 0.471 129 E N 3.183 123.597 120.200 0.358 0.000 2.417 129 E HA 0.060 4.409 4.350 -0.001 0.000 0.261 129 E C -0.131 176.578 176.600 0.181 0.000 1.000 129 E CA -0.146 56.396 56.400 0.236 0.000 0.919 129 E CB 0.742 30.564 29.700 0.204 0.000 0.955 129 E HN 0.543 nan 8.360 nan 0.000 0.455 130 I N 2.278 122.932 120.570 0.141 0.000 2.634 130 I HA -0.015 4.155 4.170 -0.001 0.000 0.284 130 I C 0.066 176.224 176.117 0.067 0.000 1.124 130 I CA -0.073 61.253 61.300 0.043 0.000 1.417 130 I CB 0.625 38.615 38.000 -0.016 0.000 1.396 130 I HN 0.541 nan 8.210 nan 0.000 0.571 131 D N 5.091 125.542 120.400 0.084 0.000 2.540 131 D HA 0.462 5.102 4.640 -0.001 0.000 0.229 131 D C -0.433 175.989 176.300 0.203 0.000 1.250 131 D CA -0.090 54.009 54.000 0.167 0.000 0.817 131 D CB 0.821 41.751 40.800 0.217 0.000 1.060 131 D HN 0.658 nan 8.370 nan 0.000 0.508 132 A N 0.459 123.335 122.820 0.094 0.000 2.532 132 A HA 0.650 4.970 4.320 -0.001 0.000 0.296 132 A C -1.726 175.851 177.584 -0.011 0.000 1.058 132 A CA -0.754 51.320 52.037 0.063 0.000 0.729 132 A CB 0.894 19.867 19.000 -0.045 0.000 1.285 132 A HN 0.171 nan 8.150 nan 0.000 0.396 133 I N 2.113 122.705 120.570 0.037 0.000 2.590 133 I HA 0.283 4.453 4.170 -0.001 0.000 0.283 133 I C -0.402 175.834 176.117 0.198 0.000 1.154 133 I CA -0.173 61.103 61.300 -0.041 0.000 1.067 133 I CB 2.331 40.066 38.000 -0.443 0.000 1.243 133 I HN 0.543 nan 8.210 nan 0.000 0.451 134 T N 3.922 118.605 114.554 0.215 0.000 2.829 134 T HA 0.376 4.726 4.350 -0.001 0.000 0.282 134 T C -0.706 174.277 174.700 0.472 0.000 0.990 134 T CA -0.296 62.022 62.100 0.364 0.000 1.028 134 T CB 0.970 69.967 68.868 0.215 0.000 0.951 134 T HN 0.413 nan 8.240 nan 0.000 0.460 135 H N 2.843 122.216 119.070 0.506 0.000 3.177 135 H HA 0.206 4.762 4.556 -0.001 0.000 0.314 135 H C -1.458 174.150 175.328 0.467 0.000 1.059 135 H CA -0.577 55.768 56.048 0.494 0.000 1.515 135 H CB 0.458 30.567 29.762 0.579 0.000 1.672 135 H HN 0.696 nan 8.280 nan 0.000 0.514 136 Y N 4.073 124.458 120.300 0.141 0.000 2.357 136 Y HA 0.253 4.802 4.550 -0.001 0.000 0.340 136 Y C -0.223 175.648 175.900 -0.048 0.000 1.260 136 Y CA 0.502 58.547 58.100 -0.092 0.000 1.425 136 Y CB 0.774 39.034 38.460 -0.334 0.000 1.326 136 Y HN 0.599 nan 8.280 nan 0.000 0.580 137 D N 2.372 122.254 120.400 -0.863 0.000 2.736 137 D HA 0.088 4.727 4.640 -0.001 0.000 0.243 137 D C 0.149 175.926 176.300 -0.870 0.000 1.304 137 D CA 0.118 53.823 54.000 -0.493 0.000 0.934 137 D CB 1.816 42.540 40.800 -0.128 0.000 1.382 137 D HN 0.730 nan 8.370 nan 0.000 0.571 138 S N 3.732 119.203 115.700 -0.381 0.000 2.399 138 S HA -0.143 4.327 4.470 -0.001 0.000 0.231 138 S C 1.958 176.477 174.600 -0.134 0.000 1.022 138 S CA 0.455 58.581 58.200 -0.122 0.000 0.983 138 S CB -0.030 63.243 63.200 0.123 0.000 0.803 138 S HN 0.563 nan 8.310 nan 0.000 0.480 139 I N 3.030 123.526 120.570 -0.123 0.000 2.162 139 I HA -0.080 4.090 4.170 -0.001 0.000 0.238 139 I C 2.036 178.099 176.117 -0.091 0.000 1.076 139 I CA 1.318 62.569 61.300 -0.082 0.000 1.353 139 I CB -1.450 36.522 38.000 -0.048 0.000 1.063 139 I HN 0.277 nan 8.210 nan 0.000 0.408 140 D N 0.166 120.507 120.400 -0.099 0.000 2.183 140 D HA -0.158 4.481 4.640 -0.001 0.000 0.203 140 D C 0.706 176.920 176.300 -0.143 0.000 0.969 140 D CA 0.959 54.919 54.000 -0.066 0.000 0.842 140 D CB -0.194 40.636 40.800 0.051 0.000 0.957 140 D HN 0.292 nan 8.370 nan 0.000 0.484 141 D N -0.036 120.173 120.400 -0.318 0.000 2.835 141 D HA -0.154 4.485 4.640 -0.001 0.000 0.230 141 D C -0.835 175.260 176.300 -0.342 0.000 1.130 141 D CA 0.467 54.245 54.000 -0.370 0.000 0.738 141 D CB -0.476 40.282 40.800 -0.069 0.000 1.090 141 D HN 0.073 nan 8.370 nan 0.000 0.433 142 R N -0.137 120.087 120.500 -0.460 0.000 2.750 142 R HA 0.499 4.839 4.340 -0.001 0.000 0.281 142 R C -0.308 175.829 176.300 -0.272 0.000 0.972 142 R CA -0.661 55.258 56.100 -0.302 0.000 0.912 142 R CB 0.629 30.679 30.300 -0.416 0.000 1.187 142 R HN 0.015 nan 8.270 nan 0.000 0.464 143 F N 2.466 122.458 119.950 0.070 0.000 2.309 143 F HA 0.294 4.821 4.527 -0.000 0.000 0.366 143 F C 0.028 175.940 175.800 0.187 0.000 1.104 143 F CA -0.605 57.531 58.000 0.226 0.000 1.179 143 F CB 0.275 39.386 39.000 0.185 0.000 1.437 143 F HN 0.298 nan 8.300 nan 0.000 0.528 144 Y N 2.198 122.724 120.300 0.378 0.000 2.637 144 Y HA 0.283 4.833 4.550 -0.001 0.000 0.350 144 Y C 0.319 176.487 175.900 0.447 0.000 1.069 144 Y CA -0.524 57.779 58.100 0.340 0.000 1.397 144 Y CB -0.020 38.694 38.460 0.423 0.000 1.163 144 Y HN 0.152 nan 8.280 nan 0.000 0.527 145 V N 5.371 125.481 119.914 0.327 0.000 2.481 145 V HA 0.283 4.403 4.120 -0.001 0.000 0.286 145 V C -0.491 175.701 176.094 0.164 0.000 1.042 145 V CA -0.865 61.612 62.300 0.296 0.000 0.928 145 V CB 0.783 32.676 31.823 0.117 0.000 0.986 145 V HN 0.372 nan 8.190 nan 0.000 0.462 146 F N 2.575 122.620 119.950 0.158 0.000 2.430 146 F HA 0.419 4.946 4.527 -0.001 0.000 0.362 146 F C 0.045 175.948 175.800 0.172 0.000 1.103 146 F CA -1.106 57.026 58.000 0.220 0.000 1.045 146 F CB 1.148 40.254 39.000 0.177 0.000 1.276 146 F HN 0.398 nan 8.300 nan 0.000 0.444 147 D N 3.532 124.073 120.400 0.234 0.000 2.329 147 D HA 0.240 4.880 4.640 -0.001 0.000 0.232 147 D C -1.057 175.453 176.300 0.349 0.000 1.088 147 D CA -0.430 53.737 54.000 0.278 0.000 0.835 147 D CB 1.468 42.430 40.800 0.270 0.000 1.078 147 D HN 0.352 nan 8.370 nan 0.000 0.495 148 L N 5.624 127.054 121.223 0.345 0.000 2.282 148 L HA 0.301 4.640 4.340 -0.001 0.000 0.287 148 L C -1.033 175.970 176.870 0.222 0.000 1.075 148 L CA -0.461 54.551 54.840 0.287 0.000 0.839 148 L CB 0.241 42.433 42.059 0.223 0.000 1.219 148 L HN 0.277 nan 8.230 nan 0.000 0.434 149 L N 3.430 124.751 121.223 0.164 0.000 2.589 149 L HA 0.662 5.002 4.340 -0.001 0.000 0.244 149 L C -0.427 176.470 176.870 0.044 0.000 1.159 149 L CA -0.154 54.706 54.840 0.033 0.000 1.074 149 L CB -0.273 41.804 42.059 0.030 0.000 1.391 149 L HN 0.499 nan 8.230 nan 0.000 0.423 150 N N 0.828 119.562 118.700 0.057 0.000 5.784 150 N HA 0.052 4.792 4.740 -0.001 0.000 0.134 150 N C -1.261 174.300 175.510 0.085 0.000 1.172 150 N CA -0.143 52.944 53.050 0.061 0.000 1.090 150 N CB 0.532 39.062 38.487 0.072 0.000 1.558 150 N HN 0.278 nan 8.380 nan 0.000 1.062 151 S N 2.272 118.023 115.700 0.086 0.000 2.240 151 S HA 0.201 4.671 4.470 -0.001 0.000 0.281 151 S C 0.898 175.583 174.600 0.141 0.000 0.842 151 S CA -0.426 57.840 58.200 0.111 0.000 0.942 151 S CB 0.238 63.518 63.200 0.133 0.000 1.241 151 S HN 0.417 nan 8.310 nan 0.000 0.407 152 M N 0.815 120.467 119.600 0.086 0.000 2.755 152 M HA -0.283 4.197 4.480 -0.001 0.000 0.128 152 M C 0.094 176.321 176.300 -0.121 0.000 0.721 152 M CA 2.247 57.558 55.300 0.018 0.000 0.489 152 M CB -1.461 31.189 32.600 0.084 0.000 1.832 152 M HN 0.796 nan 8.290 nan 0.000 0.250 153 Y N 0.838 121.139 120.300 0.002 0.000 2.756 153 Y HA 0.497 5.046 4.550 -0.000 0.000 0.300 153 Y C 1.312 177.192 175.900 -0.033 0.000 1.113 153 Y CA 0.696 58.782 58.100 -0.025 0.000 1.291 153 Y CB 0.238 38.666 38.460 -0.053 0.000 1.175 153 Y HN 0.554 nan 8.280 nan 0.000 0.534 154 G N -0.167 108.661 108.800 0.046 0.000 2.712 154 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.686 154 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.686 154 G C -0.404 174.504 174.900 0.014 0.000 1.181 154 G CA -0.771 44.340 45.100 0.019 0.000 0.762 154 G HN 0.119 nan 8.290 nan 0.000 0.641 155 S N -1.047 114.654 115.700 0.001 0.000 2.600 155 S HA 0.704 5.174 4.470 -0.001 0.000 0.265 155 S C 0.407 174.979 174.600 -0.048 0.000 1.325 155 S CA 0.157 58.350 58.200 -0.010 0.000 1.002 155 S CB 1.800 64.999 63.200 -0.001 0.000 0.921 155 S HN 1.572 nan 8.310 nan 0.000 0.554 156 V N 0.746 120.605 119.914 -0.093 0.000 3.178 156 V HA 0.452 4.572 4.120 -0.001 0.000 0.302 156 V C -0.581 175.419 176.094 -0.157 0.000 1.262 156 V CA -0.643 61.548 62.300 -0.182 0.000 1.030 156 V CB 2.663 34.236 31.823 -0.417 0.000 1.074 156 V HN 0.918 nan 8.190 nan 0.000 0.438 157 S N 2.335 117.975 115.700 -0.100 0.000 2.632 157 S HA 0.430 4.900 4.470 -0.001 0.000 0.271 157 S C -0.293 174.378 174.600 0.119 0.000 1.260 157 S CA -0.615 57.593 58.200 0.013 0.000 1.010 157 S CB 0.810 64.036 63.200 0.043 0.000 0.965 157 S HN 0.613 nan 8.310 nan 0.000 0.534 158 K N 0.770 121.278 120.400 0.180 0.000 2.448 158 K HA -0.022 4.298 4.320 -0.001 0.000 0.278 158 K C -0.144 176.616 176.600 0.266 0.000 1.009 158 K CA 0.038 56.516 56.287 0.319 0.000 0.995 158 K CB 0.400 33.025 32.500 0.208 0.000 0.917 158 K HN 0.606 nan 8.250 nan 0.000 0.481 159 W N 3.312 124.685 121.300 0.122 0.000 2.137 159 W HA 0.001 4.660 4.660 -0.000 0.000 0.344 159 W C -0.256 176.051 176.519 -0.354 0.000 1.286 159 W CA 0.103 57.370 57.345 -0.131 0.000 1.240 159 W CB 0.523 29.886 29.460 -0.161 0.000 1.141 159 W HN 0.478 nan 8.180 nan 0.000 0.579 160 D N 3.474 123.058 120.400 -1.359 0.000 2.549 160 D HA 0.426 5.066 4.640 -0.001 0.000 0.251 160 D C 0.645 175.891 176.300 -1.758 0.000 1.153 160 D CA -0.029 53.237 54.000 -1.224 0.000 0.861 160 D CB 1.818 42.257 40.800 -0.601 0.000 1.207 160 D HN 0.458 nan 8.370 nan 0.000 0.543 161 A N 4.324 126.187 122.820 -1.594 0.000 1.902 161 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 161 A C 1.813 179.104 177.584 -0.488 0.000 1.181 161 A CA 1.320 52.706 52.037 -1.086 0.000 0.623 161 A CB -0.247 18.454 19.000 -0.498 0.000 0.818 161 A HN 0.623 nan 8.150 nan 0.000 0.443 162 K N -0.415 119.744 120.400 -0.401 0.000 2.025 162 K HA 0.047 4.367 4.320 -0.001 0.000 0.207 162 K C 1.969 178.439 176.600 -0.216 0.000 1.049 162 K CA 1.128 57.273 56.287 -0.236 0.000 0.933 162 K CB -0.326 32.060 32.500 -0.191 0.000 0.714 162 K HN 0.404 nan 8.250 nan 0.000 0.438 163 L N 0.832 121.889 121.223 -0.276 0.000 2.017 163 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 163 L C 2.426 179.201 176.870 -0.159 0.000 1.073 163 L CA 1.444 56.164 54.840 -0.200 0.000 0.745 163 L CB -0.615 41.316 42.059 -0.212 0.000 0.894 163 L HN 0.249 nan 8.230 nan 0.000 0.432 164 A N -0.190 122.502 122.820 -0.214 0.000 2.009 164 A HA -0.300 4.020 4.320 -0.001 0.000 0.222 164 A C 2.323 179.907 177.584 0.000 0.000 1.175 164 A CA 2.117 54.136 52.037 -0.030 0.000 0.651 164 A CB -0.683 18.413 19.000 0.160 0.000 0.815 164 A HN 0.586 nan 8.150 nan 0.000 0.459 165 A N -1.130 121.665 122.820 -0.041 0.000 2.021 165 A HA 0.120 4.440 4.320 -0.001 0.000 0.216 165 A C 1.191 178.757 177.584 -0.029 0.000 1.163 165 A CA 0.468 52.491 52.037 -0.024 0.000 0.676 165 A CB -0.087 18.892 19.000 -0.034 0.000 0.818 165 A HN 0.335 nan 8.150 nan 0.000 0.453 166 K N 0.304 120.676 120.400 -0.045 0.000 2.286 166 K HA 0.257 4.577 4.320 -0.001 0.000 0.256 166 K C -0.009 176.576 176.600 -0.026 0.000 0.999 166 K CA -0.135 56.129 56.287 -0.039 0.000 0.908 166 K CB 0.069 32.540 32.500 -0.050 0.000 0.981 166 K HN 0.346 nan 8.250 nan 0.000 0.500 167 L N 1.587 122.797 121.223 -0.021 0.000 2.461 167 L HA -0.059 4.280 4.340 -0.001 0.000 0.272 167 L C 1.739 178.602 176.870 -0.012 0.000 1.197 167 L CA -0.155 54.677 54.840 -0.014 0.000 0.836 167 L CB 0.124 42.175 42.059 -0.013 0.000 1.105 167 L HN 0.640 nan 8.230 nan 0.000 0.477 168 D N 1.391 121.789 120.400 -0.003 0.000 2.133 168 D HA -0.219 4.420 4.640 -0.001 0.000 0.195 168 D C 2.048 178.343 176.300 -0.008 0.000 0.997 168 D CA 2.016 56.017 54.000 0.001 0.000 0.840 168 D CB 0.079 40.888 40.800 0.014 0.000 0.947 168 D HN 0.796 nan 8.370 nan 0.000 0.452 169 C N 0.909 120.203 119.300 -0.010 0.000 2.411 169 C HA -0.068 4.392 4.460 -0.001 0.000 0.279 169 C C 1.999 176.979 174.990 -0.017 0.000 1.288 169 C CA 1.022 60.031 59.018 -0.014 0.000 1.764 169 C CB -1.362 26.370 27.740 -0.014 0.000 1.974 169 C HN 0.524 nan 8.230 nan 0.000 0.498 170 E N 1.149 121.338 120.200 -0.018 0.000 2.394 170 E HA 0.347 4.697 4.350 -0.001 0.000 0.191 170 E C 1.308 177.893 176.600 -0.025 0.000 1.044 170 E CA 0.476 56.863 56.400 -0.022 0.000 0.939 170 E CB -0.510 29.175 29.700 -0.025 0.000 1.089 170 E HN 0.940 nan 8.360 nan 0.000 0.456 171 G N 0.448 109.236 108.800 -0.020 0.000 2.148 171 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.254 171 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.254 171 G C 0.458 175.345 174.900 -0.023 0.000 0.981 171 G CA -0.040 45.049 45.100 -0.017 0.000 0.670 171 G HN 0.659 nan 8.290 nan 0.000 0.528 172 G N -1.007 107.778 108.800 -0.025 0.000 2.451 172 G HA2 0.517 4.477 3.960 -0.001 0.000 0.303 172 G HA3 0.517 4.477 3.960 -0.001 0.000 0.303 172 G C 0.397 175.286 174.900 -0.018 0.000 1.166 172 G CA 0.258 45.339 45.100 -0.031 0.000 0.884 172 G HN 0.044 nan 8.290 nan 0.000 0.514 173 D N -0.276 120.114 120.400 -0.017 0.000 2.333 173 D HA 0.014 4.654 4.640 -0.001 0.000 0.208 173 D C 0.707 177.005 176.300 -0.002 0.000 0.984 173 D CA 0.321 54.309 54.000 -0.021 0.000 0.873 173 D CB 0.286 41.079 40.800 -0.011 0.000 0.935 173 D HN 0.715 nan 8.370 nan 0.000 0.521 174 E N -0.315 119.886 120.200 0.002 0.000 2.694 174 E HA -0.147 4.203 4.350 -0.001 0.000 0.272 174 E C -0.678 175.925 176.600 0.006 0.000 1.040 174 E CA -0.142 56.260 56.400 0.004 0.000 0.809 174 E CB -1.314 28.391 29.700 0.008 0.000 1.389 174 E HN 0.076 nan 8.360 nan 0.000 0.413 175 V N 0.656 120.578 119.914 0.014 0.000 2.488 175 V HA 0.203 4.323 4.120 -0.001 0.000 0.277 175 V C -1.572 174.520 176.094 -0.002 0.000 1.046 175 V CA -1.242 61.059 62.300 0.003 0.000 0.986 175 V CB 0.687 32.527 31.823 0.028 0.000 0.989 175 V HN 0.016 nan 8.190 nan 0.000 0.475 176 P HA 0.045 nan 4.420 nan 0.000 0.269 176 P C 0.749 178.047 177.300 -0.005 0.000 1.217 176 P CA -0.092 62.999 63.100 -0.015 0.000 0.783 176 P CB 0.512 32.197 31.700 -0.025 0.000 0.898 177 Q N 1.037 120.840 119.800 0.004 0.000 2.079 177 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 177 Q C 1.604 177.624 176.000 0.033 0.000 0.974 177 Q CA 1.469 57.282 55.803 0.017 0.000 0.840 177 Q CB -0.332 28.412 28.738 0.011 0.000 0.898 177 Q HN 0.492 nan 8.270 nan 0.000 0.430 178 E N 0.500 120.721 120.200 0.035 0.000 2.338 178 E HA -0.061 4.289 4.350 -0.001 0.000 0.197 178 E C 1.896 178.556 176.600 0.099 0.000 1.007 178 E CA 0.300 56.739 56.400 0.065 0.000 0.849 178 E CB 0.029 29.767 29.700 0.062 0.000 0.774 178 E HN 0.396 nan 8.360 nan 0.000 0.506 179 I N -0.132 120.460 120.570 0.036 0.000 2.296 179 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 179 I C 2.360 178.466 176.117 -0.018 0.000 1.087 179 I CA 0.485 61.752 61.300 -0.054 0.000 1.393 179 I CB -0.277 37.592 38.000 -0.219 0.000 1.093 179 I HN 0.037 nan 8.210 nan 0.000 0.421 180 L N 0.653 121.890 121.223 0.024 0.000 2.127 180 L HA -0.246 4.094 4.340 -0.001 0.000 0.211 180 L C 1.961 178.914 176.870 0.139 0.000 1.089 180 L CA 1.208 56.118 54.840 0.117 0.000 0.757 180 L CB -0.656 41.478 42.059 0.126 0.000 0.899 180 L HN 0.294 nan 8.230 nan 0.000 0.434 181 D N -0.008 120.456 120.400 0.107 0.000 2.219 181 D HA -0.102 4.538 4.640 -0.001 0.000 0.205 181 D C 1.968 178.342 176.300 0.122 0.000 0.970 181 D CA 0.994 55.053 54.000 0.098 0.000 0.851 181 D CB 0.050 40.895 40.800 0.074 0.000 0.943 181 D HN 0.307 nan 8.370 nan 0.000 0.488 182 R N -0.067 120.549 120.500 0.194 0.000 2.393 182 R HA 0.183 4.523 4.340 -0.001 0.000 0.244 182 R C 0.127 176.583 176.300 0.260 0.000 0.920 182 R CA -0.157 56.080 56.100 0.228 0.000 1.076 182 R CB 1.025 31.534 30.300 0.348 0.000 1.119 182 R HN -0.054 nan 8.270 nan 0.000 0.524 183 V N 2.021 122.076 119.914 0.236 0.000 2.686 183 V HA 0.122 4.242 4.120 -0.001 0.000 0.295 183 V C 0.493 176.664 176.094 0.128 0.000 1.055 183 V CA 0.290 62.716 62.300 0.209 0.000 1.050 183 V CB 1.414 33.352 31.823 0.192 0.000 0.984 183 V HN 0.213 nan 8.190 nan 0.000 0.482 184 I N 5.150 125.762 120.570 0.070 0.000 2.750 184 I HA 0.207 4.377 4.170 -0.001 0.000 0.279 184 I C -0.715 175.451 176.117 0.081 0.000 1.206 184 I CA -0.539 60.756 61.300 -0.008 0.000 1.101 184 I CB 0.502 38.318 38.000 -0.306 0.000 1.431 184 I HN 0.559 nan 8.210 nan 0.000 0.551 185 Y N 6.230 126.564 120.300 0.058 0.000 2.620 185 Y HA 0.185 4.734 4.550 -0.001 0.000 0.330 185 Y C -0.035 175.859 175.900 -0.010 0.000 1.186 185 Y CA 0.564 58.714 58.100 0.084 0.000 1.467 185 Y CB 0.482 39.091 38.460 0.249 0.000 1.262 185 Y HN 0.427 nan 8.280 nan 0.000 0.550 186 M N 9.811 129.058 119.600 -0.588 0.000 2.037 186 M HA 0.273 4.753 4.480 -0.001 0.000 0.255 186 M C -2.705 173.145 176.300 -0.750 0.000 0.914 186 M CA -1.672 53.270 55.300 -0.596 0.000 0.986 186 M CB 1.814 34.136 32.600 -0.464 0.000 1.947 186 M HN 0.377 nan 8.290 nan 0.000 0.419 187 P HA 0.510 nan 4.420 nan 0.000 0.281 187 P C -1.271 175.682 177.300 -0.577 0.000 1.249 187 P CA -0.182 62.633 63.100 -0.475 0.000 0.810 187 P CB 1.059 32.632 31.700 -0.212 0.000 1.008 188 F N 0.011 119.965 119.950 0.007 0.000 2.576 188 F HA 0.221 4.748 4.527 -0.001 0.000 0.313 188 F C 1.383 177.216 175.800 0.054 0.000 1.078 188 F CA -0.390 57.635 58.000 0.042 0.000 0.921 188 F CB 1.505 40.549 39.000 0.073 0.000 1.232 188 F HN 0.214 nan 8.300 nan 0.000 0.459 189 D N 0.723 121.257 120.400 0.224 0.000 2.213 189 D HA -0.017 4.623 4.640 -0.001 0.000 0.205 189 D C -0.305 176.085 176.300 0.152 0.000 0.961 189 D CA 1.109 55.196 54.000 0.144 0.000 0.853 189 D CB 0.112 40.975 40.800 0.104 0.000 0.967 189 D HN 0.704 nan 8.370 nan 0.000 0.496 190 N N -1.798 117.015 118.700 0.188 0.000 2.494 190 N HA 0.136 4.876 4.740 -0.001 0.000 0.270 190 N C 0.270 175.851 175.510 0.119 0.000 1.285 190 N CA -0.811 52.321 53.050 0.136 0.000 0.812 190 N CB 1.376 39.925 38.487 0.103 0.000 1.557 190 N HN -0.247 nan 8.380 nan 0.000 0.487 191 E N 0.453 120.702 120.200 0.082 0.000 2.051 191 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 191 E C 1.357 177.955 176.600 -0.004 0.000 0.991 191 E CA 1.278 57.701 56.400 0.039 0.000 0.799 191 E CB 0.058 29.796 29.700 0.062 0.000 0.748 191 E HN 0.532 nan 8.360 nan 0.000 0.449 192 R N 0.769 121.281 120.500 0.020 0.000 2.133 192 R HA -0.206 4.134 4.340 -0.001 0.000 0.245 192 R C 1.997 178.289 176.300 -0.013 0.000 1.137 192 R CA 2.404 58.510 56.100 0.009 0.000 0.947 192 R CB -0.305 30.011 30.300 0.027 0.000 0.865 192 R HN 0.240 nan 8.270 nan 0.000 0.437 193 D N -0.508 119.900 120.400 0.012 0.000 2.104 193 D HA -0.208 4.432 4.640 -0.001 0.000 0.194 193 D C 1.812 177.970 176.300 -0.238 0.000 0.994 193 D CA 1.388 55.403 54.000 0.025 0.000 0.830 193 D CB -0.230 40.699 40.800 0.216 0.000 0.959 193 D HN 0.233 nan 8.370 nan 0.000 0.452 194 M N -0.022 119.273 119.600 -0.508 0.000 2.065 194 M HA -0.164 4.316 4.480 -0.001 0.000 0.259 194 M C 1.999 178.060 176.300 -0.397 0.000 1.069 194 M CA 1.351 56.035 55.300 -1.026 0.000 1.110 194 M CB -0.088 32.149 32.600 -0.604 0.000 1.328 194 M HN 0.008 nan 8.290 nan 0.000 0.405 195 L N -0.377 120.734 121.223 -0.187 0.000 1.970 195 L HA -0.299 4.041 4.340 -0.001 0.000 0.212 195 L C 2.614 179.464 176.870 -0.034 0.000 1.071 195 L CA 1.653 56.460 54.840 -0.055 0.000 0.751 195 L CB -0.710 41.333 42.059 -0.025 0.000 0.889 195 L HN 0.415 nan 8.230 nan 0.000 0.432 196 M N -0.669 118.897 119.600 -0.057 0.000 2.192 196 M HA -0.264 4.216 4.480 -0.001 0.000 0.259 196 M C 2.124 178.410 176.300 -0.024 0.000 1.071 196 M CA 1.673 56.945 55.300 -0.047 0.000 1.082 196 M CB -0.183 32.407 32.600 -0.017 0.000 1.373 196 M HN 0.161 nan 8.290 nan 0.000 0.408 197 E N -0.820 119.388 120.200 0.014 0.000 2.299 197 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 197 E C 1.541 178.266 176.600 0.208 0.000 0.998 197 E CA 0.792 57.277 56.400 0.142 0.000 0.851 197 E CB -0.160 29.714 29.700 0.290 0.000 0.795 197 E HN 0.489 nan 8.360 nan 0.000 0.492 198 Y N 0.619 120.908 120.300 -0.017 0.000 2.200 198 Y HA -0.050 4.500 4.550 -0.000 0.000 0.290 198 Y C 1.687 177.527 175.900 -0.101 0.000 1.137 198 Y CA 1.442 59.457 58.100 -0.141 0.000 1.163 198 Y CB -0.135 38.133 38.460 -0.321 0.000 0.988 198 Y HN 0.047 nan 8.280 nan 0.000 0.518 199 I N 0.089 120.450 120.570 -0.348 0.000 2.264 199 I HA -0.360 3.810 4.170 -0.001 0.000 0.248 199 I C 2.135 178.031 176.117 -0.368 0.000 1.111 199 I CA 1.458 62.356 61.300 -0.670 0.000 1.382 199 I CB -0.538 37.094 38.000 -0.614 0.000 1.060 199 I HN 0.336 nan 8.210 nan 0.000 0.418 200 N N 0.850 119.436 118.700 -0.190 0.000 2.120 200 N HA -0.179 4.560 4.740 -0.001 0.000 0.188 200 N C 1.952 177.400 175.510 -0.104 0.000 1.024 200 N CA 1.143 54.133 53.050 -0.101 0.000 0.852 200 N CB -0.132 38.345 38.487 -0.016 0.000 1.003 200 N HN 0.205 nan 8.380 nan 0.000 0.424 201 L N 0.260 121.410 121.223 -0.122 0.000 2.042 201 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 201 L C 1.792 178.490 176.870 -0.286 0.000 1.076 201 L CA 1.546 56.255 54.840 -0.219 0.000 0.749 201 L CB -0.697 41.198 42.059 -0.274 0.000 0.893 201 L HN 0.178 nan 8.230 nan 0.000 0.432 202 W N 0.506 121.517 121.300 -0.482 0.000 2.379 202 W HA -0.115 4.545 4.660 -0.001 0.000 0.307 202 W C 2.631 179.008 176.519 -0.236 0.000 1.200 202 W CA 1.608 58.740 57.345 -0.355 0.000 1.297 202 W CB -0.496 28.741 29.460 -0.372 0.000 1.140 202 W HN 0.197 nan 8.180 nan 0.000 0.507 203 E N -0.567 119.605 120.200 -0.047 0.000 2.085 203 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 203 E C 2.013 178.576 176.600 -0.061 0.000 0.994 203 E CA 1.188 57.554 56.400 -0.058 0.000 0.801 203 E CB -0.225 29.426 29.700 -0.082 0.000 0.743 203 E HN 0.208 nan 8.360 nan 0.000 0.453 204 Q N -0.051 119.702 119.800 -0.079 0.000 2.402 204 Q HA 0.094 4.434 4.340 -0.001 0.000 0.206 204 Q C 0.248 176.196 176.000 -0.086 0.000 0.919 204 Q CA 0.659 56.422 55.803 -0.067 0.000 0.923 204 Q CB 0.617 29.325 28.738 -0.051 0.000 1.048 204 Q HN 0.070 nan 8.270 nan 0.000 0.515 205 K N 0.758 121.075 120.400 -0.137 0.000 2.954 205 K HA 0.276 4.596 4.320 -0.001 0.000 0.171 205 K C -0.644 175.828 176.600 -0.213 0.000 1.079 205 K CA -0.245 55.946 56.287 -0.160 0.000 0.908 205 K CB 1.259 33.639 32.500 -0.200 0.000 1.142 205 K HN -0.124 nan 8.250 nan 0.000 0.613 206 R N 2.925 123.337 120.500 -0.146 0.000 2.316 206 R HA 0.118 4.458 4.340 -0.001 0.000 0.314 206 R C -2.214 174.007 176.300 -0.132 0.000 1.069 206 R CA -1.285 54.725 56.100 -0.150 0.000 0.959 206 R CB 0.442 30.720 30.300 -0.037 0.000 0.987 206 R HN 0.118 nan 8.270 nan 0.000 0.446 207 P HA 0.037 nan 4.420 nan 0.000 0.276 207 P C -0.464 176.861 177.300 0.042 0.000 1.235 207 P CA 0.040 63.081 63.100 -0.099 0.000 0.772 207 P CB 1.730 33.328 31.700 -0.170 0.000 0.871 208 A N 5.112 127.998 122.820 0.110 0.000 1.854 208 A HA 0.022 4.341 4.320 -0.001 0.000 0.214 208 A C 1.147 178.885 177.584 0.258 0.000 1.192 208 A CA 1.115 53.282 52.037 0.215 0.000 0.611 208 A CB -0.591 18.561 19.000 0.253 0.000 0.832 208 A HN 0.588 nan 8.150 nan 0.000 0.442 209 I N -1.557 119.125 120.570 0.187 0.000 2.465 209 I HA 0.406 4.576 4.170 -0.001 0.000 0.291 209 I C -1.290 174.968 176.117 0.234 0.000 1.014 209 I CA -0.520 60.893 61.300 0.189 0.000 1.093 209 I CB 2.118 40.145 38.000 0.043 0.000 1.267 209 I HN 0.234 nan 8.210 nan 0.000 0.431 210 F N 5.911 125.924 119.950 0.106 0.000 2.427 210 F HA 0.552 5.078 4.527 -0.001 0.000 0.348 210 F C 0.223 176.118 175.800 0.159 0.000 1.125 210 F CA -0.223 57.846 58.000 0.116 0.000 0.989 210 F CB 1.123 40.247 39.000 0.207 0.000 1.165 210 F HN 0.502 nan 8.300 nan 0.000 0.442 211 T N 1.912 116.276 114.554 -0.316 0.000 2.797 211 T HA 1.005 5.354 4.350 -0.001 0.000 0.267 211 T C 0.208 174.729 174.700 -0.298 0.000 0.986 211 T CA -0.415 61.600 62.100 -0.141 0.000 0.999 211 T CB 1.242 70.172 68.868 0.103 0.000 1.508 211 T HN 0.968 nan 8.240 nan 0.000 0.595 212 G N -1.035 107.762 108.800 -0.004 0.000 2.373 212 G HA2 0.294 4.253 3.960 -0.001 0.000 0.250 212 G HA3 0.294 4.253 3.960 -0.001 0.000 0.250 212 G C -2.277 172.803 174.900 0.299 0.000 1.304 212 G CA -0.717 44.424 45.100 0.070 0.000 0.948 212 G HN 0.768 nan 8.290 nan 0.000 0.474 213 W N 2.359 123.694 121.300 0.058 0.000 2.728 213 W HA 0.485 5.145 4.660 -0.000 0.000 0.324 213 W C 0.571 177.151 176.519 0.102 0.000 1.012 213 W CA 0.135 57.534 57.345 0.089 0.000 1.279 213 W CB 0.861 30.351 29.460 0.051 0.000 1.289 213 W HN 1.048 nan 8.180 nan 0.000 0.418 214 N N 4.013 122.725 118.700 0.020 0.000 2.741 214 N HA -0.289 4.451 4.740 -0.001 0.000 0.251 214 N C 0.982 176.600 175.510 0.179 0.000 1.112 214 N CA 1.261 54.362 53.050 0.086 0.000 0.750 214 N CB -0.972 37.609 38.487 0.158 0.000 1.119 214 N HN 0.575 nan 8.380 nan 0.000 0.561 215 I N -1.749 118.919 120.570 0.164 0.000 2.264 215 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 215 I C 2.176 178.399 176.117 0.176 0.000 1.111 215 I CA 1.746 63.165 61.300 0.197 0.000 1.382 215 I CB -0.453 37.664 38.000 0.195 0.000 1.060 215 I HN 0.219 nan 8.210 nan 0.000 0.418 216 E N 1.653 121.936 120.200 0.139 0.000 2.106 216 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 216 E C 2.352 179.024 176.600 0.119 0.000 0.984 216 E CA 1.277 57.750 56.400 0.122 0.000 0.806 216 E CB -0.196 29.555 29.700 0.085 0.000 0.750 216 E HN 0.616 nan 8.360 nan 0.000 0.458 217 G N -0.359 108.521 108.800 0.134 0.000 2.408 217 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.215 217 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.215 217 G C 1.092 176.140 174.900 0.246 0.000 1.156 217 G CA 0.505 45.706 45.100 0.168 0.000 0.793 217 G HN 0.330 nan 8.290 nan 0.000 0.535 218 F N 0.595 120.627 119.950 0.136 0.000 2.495 218 F HA 0.228 4.755 4.527 -0.001 0.000 0.271 218 F C 2.074 177.956 175.800 0.136 0.000 0.889 218 F CA 0.597 58.688 58.000 0.151 0.000 1.129 218 F CB -0.103 38.975 39.000 0.130 0.000 1.169 218 F HN -0.014 nan 8.300 nan 0.000 0.781 219 D N 0.848 121.259 120.400 0.020 0.000 2.108 219 D HA -0.201 4.439 4.640 -0.001 0.000 0.190 219 D C 2.384 178.615 176.300 -0.116 0.000 0.995 219 D CA 2.247 56.217 54.000 -0.051 0.000 0.834 219 D CB -0.788 40.122 40.800 0.184 0.000 0.967 219 D HN 0.214 nan 8.370 nan 0.000 0.446 220 V N 2.653 122.565 119.914 -0.003 0.000 2.220 220 V HA -0.219 3.901 4.120 -0.001 0.000 0.250 220 V C -0.523 175.404 176.094 -0.278 0.000 1.056 220 V CA 2.462 64.700 62.300 -0.104 0.000 1.016 220 V CB -1.728 30.119 31.823 0.040 0.000 0.639 220 V HN 0.192 nan 8.190 nan 0.000 0.446 221 P HA -0.221 nan 4.420 nan 0.000 0.215 221 P C 1.591 178.710 177.300 -0.301 0.000 1.153 221 P CA 1.841 64.852 63.100 -0.148 0.000 0.853 221 P CB -0.213 31.570 31.700 0.138 0.000 0.788 222 Y N 0.582 120.618 120.300 -0.439 0.000 2.293 222 Y HA -0.108 4.441 4.550 -0.001 0.000 0.291 222 Y C 2.428 178.090 175.900 -0.397 0.000 1.137 222 Y CA 1.125 58.942 58.100 -0.472 0.000 1.202 222 Y CB -0.916 37.046 38.460 -0.830 0.000 0.990 222 Y HN -0.194 nan 8.280 nan 0.000 0.537 223 I N -1.174 119.271 120.570 -0.208 0.000 2.286 223 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 223 I C 1.944 177.811 176.117 -0.416 0.000 1.104 223 I CA 0.758 61.901 61.300 -0.262 0.000 1.397 223 I CB -0.297 37.498 38.000 -0.342 0.000 1.072 223 I HN 0.190 nan 8.210 nan 0.000 0.417 224 M N 0.338 119.545 119.600 -0.655 0.000 2.132 224 M HA -0.157 4.323 4.480 -0.001 0.000 0.263 224 M C 1.847 177.846 176.300 -0.503 0.000 1.065 224 M CA 1.790 56.622 55.300 -0.780 0.000 1.122 224 M CB -1.831 29.883 32.600 -1.477 0.000 1.365 224 M HN 0.263 nan 8.290 nan 0.000 0.411 225 N N -0.324 118.102 118.700 -0.457 0.000 2.244 225 N HA -0.137 4.603 4.740 -0.001 0.000 0.183 225 N C 1.877 177.238 175.510 -0.249 0.000 1.016 225 N CA 0.816 53.701 53.050 -0.274 0.000 0.866 225 N CB -0.012 38.310 38.487 -0.276 0.000 0.980 225 N HN 0.201 nan 8.380 nan 0.000 0.430 226 R N 0.549 120.895 120.500 -0.258 0.000 2.075 226 R HA 0.080 4.420 4.340 -0.001 0.000 0.226 226 R C 1.860 178.114 176.300 -0.077 0.000 1.114 226 R CA 0.569 56.582 56.100 -0.145 0.000 0.972 226 R CB -0.374 29.912 30.300 -0.023 0.000 0.869 226 R HN -0.027 nan 8.270 nan 0.000 0.437 227 V N 1.436 121.307 119.914 -0.071 0.000 2.233 227 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 227 V C 2.370 178.448 176.094 -0.027 0.000 1.050 227 V CA 2.182 64.476 62.300 -0.010 0.000 1.010 227 V CB -0.539 31.340 31.823 0.092 0.000 0.637 227 V HN 0.407 nan 8.190 nan 0.000 0.444 228 K N -0.408 119.959 120.400 -0.055 0.000 2.059 228 K HA -0.288 4.032 4.320 -0.001 0.000 0.212 228 K C 2.250 178.829 176.600 -0.035 0.000 1.050 228 K CA 2.580 58.845 56.287 -0.037 0.000 0.927 228 K CB -0.263 32.212 32.500 -0.040 0.000 0.714 228 K HN 0.461 nan 8.250 nan 0.000 0.447 229 M N 0.281 119.848 119.600 -0.055 0.000 2.229 229 M HA -0.132 4.347 4.480 -0.001 0.000 0.264 229 M C 1.479 177.761 176.300 -0.029 0.000 1.063 229 M CA 1.200 56.471 55.300 -0.048 0.000 1.114 229 M CB 0.175 32.730 32.600 -0.075 0.000 1.387 229 M HN 0.133 nan 8.290 nan 0.000 0.420 230 I N -0.197 120.359 120.570 -0.024 0.000 2.685 230 I HA -0.082 4.087 4.170 -0.001 0.000 0.251 230 I C 1.894 178.007 176.117 -0.007 0.000 1.102 230 I CA 0.755 62.050 61.300 -0.009 0.000 1.442 230 I CB -0.799 37.201 38.000 -0.000 0.000 1.194 230 I HN 0.300 nan 8.210 nan 0.000 0.448 231 L N 0.470 121.687 121.223 -0.010 0.000 2.529 231 L HA 0.289 4.628 4.340 -0.001 0.000 0.223 231 L C 0.893 177.755 176.870 -0.013 0.000 1.113 231 L CA 0.584 55.417 54.840 -0.012 0.000 0.861 231 L CB -1.343 40.705 42.059 -0.018 0.000 1.012 231 L HN 0.391 nan 8.230 nan 0.000 0.461 232 G N 1.155 109.947 108.800 -0.012 0.000 2.731 232 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.686 232 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.686 232 G C -0.260 174.637 174.900 -0.006 0.000 1.395 232 G CA -0.694 44.400 45.100 -0.010 0.000 0.870 232 G HN 0.307 nan 8.290 nan 0.000 0.591 233 E N 0.421 120.621 120.200 -0.000 0.000 2.452 233 E HA 0.420 4.769 4.350 -0.001 0.000 0.261 233 E C 1.146 177.747 176.600 0.002 0.000 0.987 233 E CA 0.988 57.393 56.400 0.008 0.000 0.926 233 E CB 0.735 30.443 29.700 0.012 0.000 0.934 233 E HN 0.911 nan 8.360 nan 0.000 0.452 234 R N 1.187 121.688 120.500 0.002 0.000 1.703 234 R HA -0.179 4.160 4.340 -0.001 0.000 0.201 234 R C 1.142 177.428 176.300 -0.024 0.000 0.717 234 R CA 1.022 57.117 56.100 -0.008 0.000 1.744 234 R CB -1.563 28.730 30.300 -0.011 0.000 1.121 234 R HN 0.484 nan 8.270 nan 0.000 0.550 235 S N 0.848 116.530 115.700 -0.029 0.000 2.377 235 S HA 0.004 4.474 4.470 -0.001 0.000 0.223 235 S C 1.571 176.135 174.600 -0.060 0.000 1.030 235 S CA 1.291 59.452 58.200 -0.065 0.000 0.970 235 S CB -0.178 62.989 63.200 -0.056 0.000 0.830 235 S HN 0.443 nan 8.310 nan 0.000 0.473 236 M N 1.568 121.183 119.600 0.024 0.000 2.149 236 M HA -0.144 4.335 4.480 -0.001 0.000 0.261 236 M C 1.303 177.702 176.300 0.166 0.000 1.064 236 M CA 1.592 56.973 55.300 0.136 0.000 1.102 236 M CB -0.230 32.401 32.600 0.051 0.000 1.369 236 M HN 0.097 nan 8.290 nan 0.000 0.408 237 K N -0.355 120.084 120.400 0.065 0.000 2.504 237 K HA -0.020 4.299 4.320 -0.001 0.000 0.195 237 K C 1.660 178.278 176.600 0.029 0.000 1.036 237 K CA 0.466 56.789 56.287 0.060 0.000 0.984 237 K CB -0.060 32.462 32.500 0.036 0.000 0.788 237 K HN 0.432 nan 8.250 nan 0.000 0.488 238 R N -0.178 120.291 120.500 -0.053 0.000 2.285 238 R HA -0.042 4.297 4.340 -0.001 0.000 0.213 238 R C 1.319 177.512 176.300 -0.177 0.000 1.068 238 R CA 0.802 56.818 56.100 -0.140 0.000 1.004 238 R CB -0.179 29.980 30.300 -0.236 0.000 0.873 238 R HN 0.195 nan 8.270 nan 0.000 0.467 239 F N 0.813 120.687 119.950 -0.127 0.000 2.325 239 F HA -0.037 4.489 4.527 -0.001 0.000 0.299 239 F C 1.585 177.392 175.800 0.011 0.000 1.090 239 F CA 0.722 58.625 58.000 -0.161 0.000 1.392 239 F CB -0.023 38.721 39.000 -0.426 0.000 1.053 239 F HN -0.178 nan 8.300 nan 0.000 0.521 240 S N 1.634 117.435 115.700 0.168 0.000 2.499 240 S HA 0.217 4.687 4.470 -0.001 0.000 0.279 240 S C -1.501 173.153 174.600 0.090 0.000 1.219 240 S CA -1.615 56.666 58.200 0.135 0.000 1.062 240 S CB 1.040 64.301 63.200 0.102 0.000 0.978 240 S HN -0.101 nan 8.310 nan 0.000 0.489 241 P HA 0.122 nan 4.420 nan 0.000 0.245 241 P C 0.603 177.930 177.300 0.044 0.000 1.212 241 P CA 0.181 63.315 63.100 0.057 0.000 0.774 241 P CB 0.133 31.869 31.700 0.061 0.000 0.999 242 I N -1.031 119.569 120.570 0.051 0.000 4.139 242 I HA 0.237 4.407 4.170 -0.001 0.000 0.335 242 I C 1.512 177.650 176.117 0.036 0.000 1.327 242 I CA 0.357 61.681 61.300 0.041 0.000 1.112 242 I CB -1.083 36.944 38.000 0.044 0.000 1.058 242 I HN 0.075 nan 8.210 nan 0.000 0.396 243 G N 2.323 111.146 108.800 0.039 0.000 2.160 243 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.251 243 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.251 243 G C 0.496 175.419 174.900 0.038 0.000 1.008 243 G CA -0.080 45.039 45.100 0.032 0.000 0.724 243 G HN 0.377 nan 8.290 nan 0.000 0.514 244 R N -0.433 120.096 120.500 0.050 0.000 2.371 244 R HA 0.524 4.864 4.340 -0.001 0.000 0.312 244 R C -0.898 175.442 176.300 0.067 0.000 0.980 244 R CA -0.523 55.608 56.100 0.051 0.000 0.867 244 R CB 2.085 32.411 30.300 0.044 0.000 1.163 244 R HN 0.112 nan 8.270 nan 0.000 0.492 245 V N 3.786 123.745 119.914 0.075 0.000 2.482 245 V HA 0.370 4.490 4.120 -0.001 0.000 0.295 245 V C -0.574 175.595 176.094 0.125 0.000 1.026 245 V CA -0.871 61.492 62.300 0.104 0.000 0.856 245 V CB 1.974 33.852 31.823 0.093 0.000 1.001 245 V HN 0.530 nan 8.190 nan 0.000 0.424 246 K N 1.840 122.303 120.400 0.106 0.000 2.318 246 K HA 0.678 4.997 4.320 -0.001 0.000 0.249 246 K C -0.359 176.127 176.600 -0.191 0.000 0.942 246 K CA -0.314 55.974 56.287 0.001 0.000 0.808 246 K CB 2.099 34.582 32.500 -0.029 0.000 1.189 246 K HN 0.638 nan 8.250 nan 0.000 0.428 247 S N 2.196 117.644 115.700 -0.419 0.000 2.422 247 S HA 0.444 4.914 4.470 -0.001 0.000 0.298 247 S C -0.791 173.566 174.600 -0.406 0.000 1.118 247 S CA -0.551 57.151 58.200 -0.830 0.000 1.083 247 S CB 0.157 62.840 63.200 -0.862 0.000 0.971 247 S HN 0.355 nan 8.310 nan 0.000 0.478 248 K N 3.559 123.762 120.400 -0.328 0.000 2.118 248 K HA 0.707 5.026 4.320 -0.001 0.000 0.254 248 K C -0.469 176.038 176.600 -0.155 0.000 0.961 248 K CA -0.489 55.692 56.287 -0.177 0.000 0.876 248 K CB 1.122 33.556 32.500 -0.109 0.000 1.077 248 K HN 0.624 nan 8.250 nan 0.000 0.440 257 K N 0.591 120.998 120.400 0.012 0.000 2.203 257 K HA 0.223 4.542 4.320 -0.001 0.000 0.253 257 K C -0.209 176.387 176.600 -0.007 0.000 1.030 257 K CA 1.339 57.636 56.287 0.016 0.000 0.797 257 K CB -0.115 32.392 32.500 0.011 0.000 1.038 257 K HN 0.733 nan 8.250 nan 0.000 0.538 258 E N -0.113 120.082 120.200 -0.009 0.000 2.748 258 E HA 0.060 4.409 4.350 -0.001 0.000 0.320 258 E C -0.418 176.176 176.600 -0.010 0.000 0.996 258 E CA -0.202 56.159 56.400 -0.064 0.000 0.835 258 E CB 0.579 30.238 29.700 -0.068 0.000 1.265 258 E HN 0.560 nan 8.360 nan 0.000 0.420 259 I N 0.900 121.439 120.570 -0.050 0.000 4.124 259 I HA 0.444 4.614 4.170 -0.001 0.000 0.311 259 I C -0.537 175.669 176.117 0.148 0.000 1.259 259 I CA -0.047 61.283 61.300 0.050 0.000 1.315 259 I CB 0.377 38.395 38.000 0.030 0.000 1.223 259 I HN 0.530 nan 8.210 nan 0.000 0.441 260 Y N 2.180 122.461 120.300 -0.032 0.000 2.548 260 Y HA -0.132 4.417 4.550 -0.001 0.000 0.024 260 Y C 0.131 176.018 175.900 -0.021 0.000 1.744 260 Y CA 0.353 58.425 58.100 -0.046 0.000 1.389 260 Y CB -0.923 37.483 38.460 -0.090 0.000 2.037 260 Y HN 0.579 nan 8.280 nan 0.000 0.260 261 S N 2.856 118.640 115.700 0.140 0.000 2.513 261 S HA 0.926 5.395 4.470 -0.001 0.000 0.299 261 S C -0.766 173.899 174.600 0.108 0.000 1.087 261 S CA -0.993 57.269 58.200 0.104 0.000 1.012 261 S CB 2.285 65.521 63.200 0.061 0.000 1.044 261 S HN 0.545 nan 8.310 nan 0.000 0.485 262 I N 2.333 122.967 120.570 0.107 0.000 2.495 262 I HA 0.256 4.426 4.170 -0.001 0.000 0.277 262 I C -1.041 175.149 176.117 0.122 0.000 1.045 262 I CA -0.655 60.708 61.300 0.106 0.000 1.135 262 I CB 1.224 39.285 38.000 0.102 0.000 1.241 262 I HN 0.574 nan 8.210 nan 0.000 0.469 263 D N 5.377 125.837 120.400 0.099 0.000 2.401 263 D HA 0.312 4.952 4.640 -0.001 0.000 0.254 263 D C 1.153 177.511 176.300 0.096 0.000 1.192 263 D CA 1.009 55.061 54.000 0.087 0.000 0.885 263 D CB 1.419 42.257 40.800 0.064 0.000 1.147 263 D HN 0.913 nan 8.370 nan 0.000 0.478 264 G N 1.067 109.925 108.800 0.097 0.000 2.253 264 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.209 264 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.209 264 G C -0.045 174.938 174.900 0.138 0.000 0.997 264 G CA -0.119 45.041 45.100 0.101 0.000 0.640 264 G HN 0.506 nan 8.290 nan 0.000 0.496 265 V N 1.946 121.960 119.914 0.167 0.000 2.483 265 V HA 0.622 4.742 4.120 -0.001 0.000 0.297 265 V C 0.106 176.340 176.094 0.233 0.000 1.027 265 V CA -0.416 62.012 62.300 0.213 0.000 0.855 265 V CB 1.821 33.797 31.823 0.254 0.000 0.995 265 V HN 0.356 nan 8.190 nan 0.000 0.424 266 S N 5.965 121.830 115.700 0.274 0.000 2.422 266 S HA 0.493 4.962 4.470 -0.001 0.000 0.283 266 S C -0.045 174.729 174.600 0.290 0.000 1.163 266 S CA -0.237 58.130 58.200 0.279 0.000 1.054 266 S CB -0.006 63.425 63.200 0.384 0.000 0.967 266 S HN 0.543 nan 8.310 nan 0.000 0.499 267 I N 4.436 125.168 120.570 0.270 0.000 2.308 267 I HA 0.212 4.382 4.170 -0.001 0.000 0.293 267 I C -0.446 175.805 176.117 0.222 0.000 1.078 267 I CA 0.001 61.491 61.300 0.317 0.000 1.292 267 I CB 0.145 38.329 38.000 0.308 0.000 1.423 267 I HN 0.382 nan 8.210 nan 0.000 0.493 268 L N 5.983 127.324 121.223 0.196 0.000 2.318 268 L HA 0.357 4.697 4.340 -0.001 0.000 0.277 268 L C -0.024 176.892 176.870 0.077 0.000 1.008 268 L CA -0.616 54.293 54.840 0.115 0.000 0.846 268 L CB 1.156 43.274 42.059 0.098 0.000 1.220 268 L HN 0.508 nan 8.230 nan 0.000 0.423 269 D N 1.289 121.709 120.400 0.034 0.000 2.450 269 D HA -0.096 4.544 4.640 -0.001 0.000 0.247 269 D C 0.511 176.761 176.300 -0.082 0.000 1.162 269 D CA 0.396 54.386 54.000 -0.016 0.000 0.879 269 D CB 1.000 41.760 40.800 -0.068 0.000 1.163 269 D HN 0.390 nan 8.370 nan 0.000 0.472 270 Y N 3.253 123.488 120.300 -0.108 0.000 2.439 270 Y HA -0.141 4.409 4.550 -0.000 0.000 0.292 270 Y C 1.942 177.540 175.900 -0.503 0.000 1.130 270 Y CA 0.529 58.587 58.100 -0.070 0.000 1.254 270 Y CB 0.202 38.793 38.460 0.218 0.000 1.000 270 Y HN 0.437 nan 8.280 nan 0.000 0.554 271 L N 0.043 120.729 121.223 -0.895 0.000 2.093 271 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 271 L C 1.589 178.169 176.870 -0.483 0.000 1.085 271 L CA 1.963 56.100 54.840 -1.171 0.000 0.755 271 L CB -0.773 40.620 42.059 -1.111 0.000 0.904 271 L HN 0.071 nan 8.230 nan 0.000 0.435 272 D N -0.502 119.680 120.400 -0.363 0.000 2.103 272 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 272 D C 2.252 178.359 176.300 -0.322 0.000 0.978 272 D CA 1.377 55.200 54.000 -0.295 0.000 0.829 272 D CB -0.341 40.329 40.800 -0.217 0.000 0.981 272 D HN 0.249 nan 8.370 nan 0.000 0.464 273 L N -0.033 121.008 121.223 -0.303 0.000 2.042 273 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 273 L C 2.364 179.052 176.870 -0.304 0.000 1.076 273 L CA 1.340 55.991 54.840 -0.315 0.000 0.749 273 L CB -0.793 41.009 42.059 -0.429 0.000 0.893 273 L HN 0.089 nan 8.230 nan 0.000 0.432 274 Y N 0.333 120.541 120.300 -0.155 0.000 2.145 274 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 274 Y C 2.485 178.393 175.900 0.014 0.000 1.145 274 Y CA 1.682 59.917 58.100 0.226 0.000 1.148 274 Y CB -0.045 38.710 38.460 0.491 0.000 0.981 274 Y HN 0.060 nan 8.280 nan 0.000 0.507 275 K N -0.113 120.211 120.400 -0.127 0.000 2.097 275 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 275 K C 2.120 178.472 176.600 -0.414 0.000 1.050 275 K CA 1.565 57.638 56.287 -0.357 0.000 0.938 275 K CB -0.098 32.111 32.500 -0.484 0.000 0.718 275 K HN 0.249 nan 8.250 nan 0.000 0.442 276 K N -0.393 119.672 120.400 -0.557 0.000 2.116 276 K HA -0.027 4.293 4.320 -0.001 0.000 0.203 276 K C 1.334 177.381 176.600 -0.920 0.000 1.052 276 K CA 1.094 56.889 56.287 -0.819 0.000 0.952 276 K CB 0.166 31.934 32.500 -1.220 0.000 0.729 276 K HN 0.042 nan 8.250 nan 0.000 0.446 277 F N -0.523 119.128 119.950 -0.497 0.000 2.704 277 F HA 0.314 4.840 4.527 -0.001 0.000 0.304 277 F C 0.377 175.976 175.800 -0.336 0.000 1.094 277 F CA -0.629 57.013 58.000 -0.597 0.000 1.275 277 F CB 0.622 38.923 39.000 -1.165 0.000 1.073 277 F HN -0.223 nan 8.300 nan 0.000 0.586 278 A N 0.284 123.041 122.820 -0.105 0.000 2.277 278 A HA 0.481 4.801 4.320 -0.001 0.000 0.318 278 A C -0.874 176.775 177.584 0.108 0.000 1.339 278 A CA -0.415 51.663 52.037 0.069 0.000 0.875 278 A CB -0.428 18.406 19.000 -0.277 0.000 1.158 278 A HN 0.063 nan 8.150 nan 0.000 0.514 279 F N 3.339 123.283 119.950 -0.011 0.000 2.506 279 F HA 0.114 4.641 4.527 -0.000 0.000 0.353 279 F C 1.774 177.611 175.800 0.061 0.000 1.194 279 F CA 0.976 58.985 58.000 0.015 0.000 1.048 279 F CB 0.011 39.030 39.000 0.031 0.000 1.160 279 F HN 0.731 nan 8.300 nan 0.000 0.598 280 T N -1.293 113.348 114.554 0.145 0.000 3.348 280 T HA 0.126 4.476 4.350 -0.001 0.000 0.233 280 T C 0.935 175.686 174.700 0.086 0.000 0.960 280 T CA 0.516 62.711 62.100 0.158 0.000 1.343 280 T CB -0.252 68.805 68.868 0.315 0.000 1.068 280 T HN 0.298 nan 8.240 nan 0.000 0.410 281 N N 0.177 118.981 118.700 0.173 0.000 2.861 281 N HA -0.103 4.636 4.740 -0.001 0.000 0.247 281 N C -1.300 174.202 175.510 -0.013 0.000 1.117 281 N CA 0.045 53.156 53.050 0.102 0.000 0.703 281 N CB -2.102 36.397 38.487 0.019 0.000 1.052 281 N HN 0.348 nan 8.380 nan 0.000 0.555 282 L N 1.054 122.149 121.223 -0.213 0.000 2.426 282 L HA 0.322 4.662 4.340 -0.001 0.000 0.271 282 L C -0.420 176.248 176.870 -0.337 0.000 1.169 282 L CA -1.270 53.282 54.840 -0.480 0.000 0.836 282 L CB 0.081 41.570 42.059 -0.950 0.000 1.112 282 L HN 0.150 nan 8.230 nan 0.000 0.465 283 P HA -0.059 nan 4.420 nan 0.000 0.221 283 P C 0.149 177.407 177.300 -0.069 0.000 1.150 283 P CA 0.535 63.585 63.100 -0.084 0.000 0.800 283 P CB 0.619 32.280 31.700 -0.065 0.000 0.787 284 S N -1.240 114.354 115.700 -0.176 0.000 2.571 284 S HA 0.512 4.982 4.470 -0.001 0.000 0.284 284 S C -0.854 173.594 174.600 -0.254 0.000 1.128 284 S CA -0.559 57.586 58.200 -0.093 0.000 0.970 284 S CB 0.475 63.638 63.200 -0.063 0.000 1.039 284 S HN -0.180 nan 8.310 nan 0.000 0.485 285 F N 3.046 123.060 119.950 0.107 0.000 2.837 285 F HA 0.267 4.794 4.527 -0.000 0.000 0.298 285 F C 1.394 177.374 175.800 0.301 0.000 1.161 285 F CA -0.369 57.754 58.000 0.204 0.000 1.353 285 F CB 0.248 39.383 39.000 0.225 0.000 0.951 285 F HN 0.565 nan 8.300 nan 0.000 0.508 286 S N -0.263 115.550 115.700 0.188 0.000 2.584 286 S HA 0.040 4.510 4.470 -0.001 0.000 0.270 286 S C 1.356 175.887 174.600 -0.114 0.000 1.346 286 S CA -0.690 57.577 58.200 0.111 0.000 1.018 286 S CB 0.995 64.190 63.200 -0.008 0.000 0.899 286 S HN 0.294 nan 8.310 nan 0.000 0.542 287 L N 1.427 122.445 121.223 -0.341 0.000 2.012 287 L HA -0.030 4.310 4.340 -0.001 0.000 0.210 287 L C 2.298 178.857 176.870 -0.518 0.000 1.073 287 L CA 2.044 56.402 54.840 -0.803 0.000 0.748 287 L CB -1.802 39.913 42.059 -0.573 0.000 0.891 287 L HN 0.889 nan 8.230 nan 0.000 0.431 288 E N -0.395 119.618 120.200 -0.312 0.000 2.023 288 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 288 E C 2.230 178.709 176.600 -0.202 0.000 1.003 288 E CA 1.896 58.156 56.400 -0.233 0.000 0.809 288 E CB -0.548 29.046 29.700 -0.177 0.000 0.755 288 E HN 0.510 nan 8.360 nan 0.000 0.449 289 S N 0.226 115.823 115.700 -0.172 0.000 2.359 289 S HA -0.165 4.305 4.470 -0.001 0.000 0.224 289 S C 2.229 176.741 174.600 -0.147 0.000 1.035 289 S CA 1.335 59.450 58.200 -0.141 0.000 1.018 289 S CB -0.555 62.553 63.200 -0.152 0.000 0.876 289 S HN 0.046 nan 8.310 nan 0.000 0.448 290 V N 2.458 122.232 119.914 -0.235 0.000 2.261 290 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 290 V C 2.822 178.776 176.094 -0.233 0.000 1.047 290 V CA 1.764 63.894 62.300 -0.283 0.000 1.015 290 V CB -1.444 30.074 31.823 -0.509 0.000 0.642 290 V HN 0.571 nan 8.190 nan 0.000 0.446 291 A N -0.313 122.302 122.820 -0.342 0.000 1.940 291 A HA -0.314 4.005 4.320 -0.001 0.000 0.219 291 A C 2.199 179.693 177.584 -0.150 0.000 1.176 291 A CA 2.316 54.192 52.037 -0.267 0.000 0.631 291 A CB -0.558 18.252 19.000 -0.317 0.000 0.814 291 A HN 0.587 nan 8.150 nan 0.000 0.446 292 Q N -0.831 118.897 119.800 -0.121 0.000 2.119 292 Q HA -0.190 4.149 4.340 -0.001 0.000 0.201 292 Q C 1.971 177.951 176.000 -0.033 0.000 0.972 292 Q CA 2.019 57.778 55.803 -0.075 0.000 0.847 292 Q CB -0.523 28.176 28.738 -0.065 0.000 0.903 292 Q HN 0.823 nan 8.270 nan 0.000 0.433 293 H N -0.802 118.217 119.070 -0.085 0.000 2.389 293 H HA -0.059 4.497 4.556 -0.001 0.000 0.299 293 H C 1.205 176.532 175.328 -0.003 0.000 1.081 293 H CA 1.669 57.697 56.048 -0.033 0.000 1.345 293 H CB 0.564 30.317 29.762 -0.015 0.000 1.393 293 H HN 0.276 nan 8.280 nan 0.000 0.520 294 E N -0.297 119.899 120.200 -0.007 0.000 2.022 294 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 294 E C 2.403 178.960 176.600 -0.072 0.000 0.973 294 E CA 2.007 58.396 56.400 -0.018 0.000 0.816 294 E CB -0.350 29.375 29.700 0.042 0.000 0.781 294 E HN 0.522 nan 8.360 nan 0.000 0.456 295 T N -1.476 113.029 114.554 -0.082 0.000 3.085 295 T HA 0.015 4.365 4.350 -0.001 0.000 0.263 295 T C 0.743 175.395 174.700 -0.079 0.000 1.127 295 T CA 0.708 62.758 62.100 -0.083 0.000 1.103 295 T CB 0.012 68.822 68.868 -0.097 0.000 0.921 295 T HN 0.026 nan 8.240 nan 0.000 0.510 296 K N -0.461 119.889 120.400 -0.085 0.000 3.529 296 K HA -0.111 4.209 4.320 -0.001 0.000 0.313 296 K C -0.201 176.361 176.600 -0.063 0.000 1.316 296 K CA 1.173 57.415 56.287 -0.075 0.000 0.988 296 K CB -1.200 31.258 32.500 -0.070 0.000 1.252 296 K HN 0.465 nan 8.250 nan 0.000 0.438 297 K N 0.584 120.943 120.400 -0.069 0.000 2.106 297 K HA 0.641 4.960 4.320 -0.001 0.000 0.246 297 K C 0.827 177.386 176.600 -0.069 0.000 0.987 297 K CA 0.033 56.284 56.287 -0.061 0.000 0.904 297 K CB 1.693 34.156 32.500 -0.062 0.000 1.071 297 K HN 0.205 nan 8.250 nan 0.000 0.453 298 G N 0.473 109.240 108.800 -0.056 0.000 2.949 298 G HA2 0.527 4.487 3.960 -0.001 0.000 0.285 298 G HA3 0.527 4.487 3.960 -0.001 0.000 0.285 298 G C -1.264 173.613 174.900 -0.038 0.000 1.395 298 G CA -0.512 44.553 45.100 -0.059 0.000 0.901 298 G HN 0.309 nan 8.290 nan 0.000 0.519 299 K N -0.371 120.006 120.400 -0.037 0.000 2.203 299 K HA 0.557 4.877 4.320 -0.001 0.000 0.251 299 K C -0.157 176.482 176.600 0.065 0.000 0.944 299 K CA -0.596 55.703 56.287 0.019 0.000 0.829 299 K CB 1.969 34.425 32.500 -0.074 0.000 1.125 299 K HN 0.292 nan 8.250 nan 0.000 0.430 300 L N 4.459 125.787 121.223 0.174 0.000 2.490 300 L HA 0.116 4.456 4.340 -0.001 0.000 0.274 300 L C -1.914 175.080 176.870 0.207 0.000 1.201 300 L CA -1.394 53.549 54.840 0.171 0.000 0.869 300 L CB 0.206 42.377 42.059 0.188 0.000 1.123 300 L HN 0.478 nan 8.230 nan 0.000 0.484 301 P HA 0.087 nan 4.420 nan 0.000 0.275 301 P C -1.619 175.835 177.300 0.258 0.000 1.270 301 P CA -0.095 63.082 63.100 0.129 0.000 0.791 301 P CB 0.351 32.091 31.700 0.066 0.000 1.089 302 Y N -0.139 120.215 120.300 0.091 0.000 2.317 302 Y HA 0.247 4.797 4.550 -0.000 0.000 0.329 302 Y C -1.083 174.857 175.900 0.067 0.000 1.101 302 Y CA -1.031 57.138 58.100 0.115 0.000 1.228 302 Y CB 0.721 39.307 38.460 0.211 0.000 1.123 302 Y HN 0.203 nan 8.280 nan 0.000 0.457 303 D N 4.150 124.396 120.400 -0.255 0.000 2.348 303 D HA 0.502 5.142 4.640 -0.001 0.000 0.259 303 D C 0.029 176.173 176.300 -0.260 0.000 1.296 303 D CA 1.460 55.359 54.000 -0.169 0.000 0.931 303 D CB 0.135 40.848 40.800 -0.145 0.000 1.067 303 D HN 0.939 nan 8.370 nan 0.000 0.503 304 G N 3.260 112.108 108.800 0.080 0.000 2.378 304 G HA2 0.174 4.134 3.960 -0.001 0.000 0.302 304 G HA3 0.174 4.134 3.960 -0.001 0.000 0.302 304 G C -3.022 172.084 174.900 0.342 0.000 1.669 304 G CA -1.141 44.108 45.100 0.248 0.000 0.920 304 G HN 0.171 nan 8.290 nan 0.000 0.697 305 P HA 0.085 nan 4.420 nan 0.000 0.247 305 P C 1.284 178.647 177.300 0.105 0.000 1.147 305 P CA -0.150 63.024 63.100 0.123 0.000 0.964 305 P CB 0.041 31.793 31.700 0.088 0.000 0.944 306 I N 2.605 123.224 120.570 0.081 0.000 2.335 306 I HA -0.294 3.875 4.170 -0.001 0.000 0.251 306 I C 2.143 178.255 176.117 -0.009 0.000 1.129 306 I CA 1.380 62.684 61.300 0.007 0.000 1.402 306 I CB -1.221 36.775 38.000 -0.007 0.000 1.069 306 I HN 0.366 nan 8.210 nan 0.000 0.424 307 N N 1.875 120.575 118.700 0.001 0.000 2.348 307 N HA -0.230 4.510 4.740 -0.001 0.000 0.185 307 N C 1.339 176.819 175.510 -0.049 0.000 1.019 307 N CA 1.266 54.302 53.050 -0.023 0.000 0.880 307 N CB -0.293 38.187 38.487 -0.012 0.000 0.965 307 N HN 0.490 nan 8.380 nan 0.000 0.437 308 K N -0.161 120.222 120.400 -0.029 0.000 2.414 308 K HA 0.200 4.520 4.320 -0.001 0.000 0.204 308 K C 1.235 177.786 176.600 -0.080 0.000 1.026 308 K CA -0.343 55.917 56.287 -0.046 0.000 1.108 308 K CB 0.325 32.830 32.500 0.008 0.000 0.855 308 K HN -0.048 nan 8.250 nan 0.000 0.517 309 L N 1.422 122.581 121.223 -0.107 0.000 2.263 309 L HA -0.165 4.174 4.340 -0.001 0.000 0.216 309 L C 2.074 178.789 176.870 -0.259 0.000 1.111 309 L CA 1.698 56.430 54.840 -0.179 0.000 0.773 309 L CB -0.219 41.719 42.059 -0.202 0.000 0.906 309 L HN 0.123 nan 8.230 nan 0.000 0.439 310 R N -0.587 119.575 120.500 -0.565 0.000 2.090 310 R HA -0.169 4.171 4.340 -0.001 0.000 0.228 310 R C 2.286 178.438 176.300 -0.247 0.000 1.110 310 R CA 1.444 57.066 56.100 -0.797 0.000 0.973 310 R CB -0.187 29.381 30.300 -1.219 0.000 0.869 310 R HN 0.643 nan 8.270 nan 0.000 0.440 311 E N -0.282 119.819 120.200 -0.166 0.000 2.072 311 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 311 E C 1.344 177.946 176.600 0.002 0.000 0.985 311 E CA 1.830 58.202 56.400 -0.047 0.000 0.801 311 E CB 0.077 29.771 29.700 -0.010 0.000 0.750 311 E HN 0.434 nan 8.360 nan 0.000 0.452 312 T N -1.463 113.103 114.554 0.020 0.000 2.978 312 T HA -0.025 4.325 4.350 -0.001 0.000 0.262 312 T C 1.117 175.895 174.700 0.130 0.000 1.063 312 T CA 0.823 62.982 62.100 0.098 0.000 1.140 312 T CB -0.081 68.896 68.868 0.183 0.000 0.886 312 T HN 0.131 nan 8.240 nan 0.000 0.470 313 N N 0.382 119.136 118.700 0.089 0.000 2.884 313 N HA 0.025 4.765 4.740 -0.001 0.000 0.211 313 N C 0.531 176.101 175.510 0.099 0.000 1.442 313 N CA -0.227 52.895 53.050 0.120 0.000 0.757 313 N CB 0.390 39.011 38.487 0.222 0.000 1.461 313 N HN 0.283 nan 8.380 nan 0.000 0.557 314 H N 1.054 120.135 119.070 0.018 0.000 2.457 314 H HA -0.175 4.381 4.556 -0.000 0.000 0.297 314 H C 1.581 177.036 175.328 0.212 0.000 1.092 314 H CA 2.094 58.187 56.048 0.075 0.000 1.309 314 H CB 0.623 30.416 29.762 0.052 0.000 1.382 314 H HN 0.614 nan 8.280 nan 0.000 0.535 315 Q N 1.077 120.970 119.800 0.155 0.000 2.084 315 Q HA -0.163 4.177 4.340 -0.001 0.000 0.202 315 Q C 2.518 178.591 176.000 0.121 0.000 0.978 315 Q CA 1.936 57.842 55.803 0.171 0.000 0.844 315 Q CB -0.210 28.590 28.738 0.104 0.000 0.898 315 Q HN 0.266 nan 8.270 nan 0.000 0.426 316 R N -0.973 119.523 120.500 -0.008 0.000 2.090 316 R HA -0.129 4.210 4.340 -0.001 0.000 0.228 316 R C 1.993 178.085 176.300 -0.347 0.000 1.110 316 R CA 1.507 57.465 56.100 -0.237 0.000 0.973 316 R CB -1.111 29.045 30.300 -0.239 0.000 0.869 316 R HN 0.466 nan 8.270 nan 0.000 0.440 317 Y N 0.445 120.578 120.300 -0.279 0.000 2.114 317 Y HA -0.217 4.332 4.550 -0.000 0.000 0.282 317 Y C 1.787 177.572 175.900 -0.192 0.000 1.165 317 Y CA 1.927 59.919 58.100 -0.179 0.000 1.148 317 Y CB -0.147 38.234 38.460 -0.131 0.000 0.972 317 Y HN 0.038 nan 8.280 nan 0.000 0.504 318 I N -0.952 119.498 120.570 -0.201 0.000 2.439 318 I HA -0.234 3.935 4.170 -0.001 0.000 0.251 318 I C 2.303 178.147 176.117 -0.454 0.000 1.139 318 I CA 1.396 62.463 61.300 -0.387 0.000 1.438 318 I CB -1.309 36.385 38.000 -0.511 0.000 1.085 318 I HN 0.201 nan 8.210 nan 0.000 0.427 319 S N 0.080 115.598 115.700 -0.304 0.000 2.387 319 S HA -0.123 4.347 4.470 -0.001 0.000 0.226 319 S C 1.969 176.486 174.600 -0.138 0.000 1.026 319 S CA 0.746 58.824 58.200 -0.205 0.000 0.972 319 S CB -0.266 62.911 63.200 -0.038 0.000 0.814 319 S HN 0.289 nan 8.310 nan 0.000 0.477 320 Y N 2.534 122.735 120.300 -0.164 0.000 2.145 320 Y HA -0.103 4.447 4.550 -0.001 0.000 0.286 320 Y C 2.499 178.266 175.900 -0.221 0.000 1.145 320 Y CA 0.593 58.588 58.100 -0.176 0.000 1.148 320 Y CB -1.172 37.178 38.460 -0.182 0.000 0.981 320 Y HN 0.246 nan 8.280 nan 0.000 0.507 321 N N 0.795 119.425 118.700 -0.116 0.000 2.104 321 N HA -0.193 4.546 4.740 -0.001 0.000 0.190 321 N C 1.772 177.196 175.510 -0.143 0.000 1.024 321 N CA 1.690 54.634 53.050 -0.176 0.000 0.853 321 N CB -0.506 37.826 38.487 -0.259 0.000 1.008 321 N HN 0.516 nan 8.380 nan 0.000 0.424 322 I N -1.655 118.793 120.570 -0.202 0.000 2.617 322 I HA 0.016 4.186 4.170 -0.001 0.000 0.256 322 I C 1.712 177.679 176.117 -0.249 0.000 1.167 322 I CA 0.859 62.016 61.300 -0.238 0.000 1.469 322 I CB -0.109 37.672 38.000 -0.366 0.000 1.098 322 I HN 0.078 nan 8.210 nan 0.000 0.436 323 I N 1.462 121.929 120.570 -0.173 0.000 2.202 323 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 323 I C 2.097 178.128 176.117 -0.143 0.000 1.091 323 I CA 1.358 62.570 61.300 -0.148 0.000 1.368 323 I CB -0.621 37.343 38.000 -0.060 0.000 1.058 323 I HN 0.240 nan 8.210 nan 0.000 0.410 324 D N 0.688 121.014 120.400 -0.123 0.000 2.106 324 D HA -0.166 4.474 4.640 -0.001 0.000 0.191 324 D C 2.295 178.535 176.300 -0.100 0.000 0.997 324 D CA 1.383 55.304 54.000 -0.132 0.000 0.834 324 D CB -0.449 40.282 40.800 -0.116 0.000 0.956 324 D HN 0.139 nan 8.370 nan 0.000 0.448 325 V N 1.055 120.945 119.914 -0.040 0.000 2.594 325 V HA -0.151 3.969 4.120 -0.001 0.000 0.253 325 V C 2.259 178.406 176.094 0.087 0.000 1.069 325 V CA 1.386 63.721 62.300 0.059 0.000 1.082 325 V CB -0.354 31.577 31.823 0.180 0.000 0.680 325 V HN 0.204 nan 8.190 nan 0.000 0.469 326 E N -0.063 120.130 120.200 -0.011 0.000 2.318 326 E HA -0.067 4.283 4.350 -0.001 0.000 0.193 326 E C 2.275 178.810 176.600 -0.108 0.000 0.998 326 E CA 0.689 57.088 56.400 -0.003 0.000 0.859 326 E CB 0.228 29.828 29.700 -0.166 0.000 0.812 326 E HN 0.546 nan 8.360 nan 0.000 0.492 327 S N 0.186 115.796 115.700 -0.151 0.000 2.370 327 S HA -0.135 4.334 4.470 -0.001 0.000 0.226 327 S C 2.055 176.508 174.600 -0.245 0.000 1.033 327 S CA 1.254 59.329 58.200 -0.209 0.000 1.011 327 S CB -0.177 62.863 63.200 -0.266 0.000 0.852 327 S HN 0.135 nan 8.310 nan 0.000 0.457 328 V N 1.931 121.712 119.914 -0.222 0.000 2.255 328 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 328 V C 2.605 178.494 176.094 -0.341 0.000 1.051 328 V CA 1.578 63.728 62.300 -0.250 0.000 1.018 328 V CB -0.611 31.144 31.823 -0.113 0.000 0.641 328 V HN 0.423 nan 8.190 nan 0.000 0.445 329 Q N -0.463 119.165 119.800 -0.286 0.000 2.226 329 Q HA -0.096 4.244 4.340 -0.001 0.000 0.204 329 Q C 2.336 178.188 176.000 -0.246 0.000 0.975 329 Q CA 1.714 57.324 55.803 -0.322 0.000 0.866 329 Q CB -0.622 27.830 28.738 -0.476 0.000 0.915 329 Q HN 0.681 nan 8.270 nan 0.000 0.440 330 A N 0.826 123.523 122.820 -0.206 0.000 1.841 330 A HA -0.121 4.199 4.320 -0.001 0.000 0.214 330 A C 2.188 179.674 177.584 -0.163 0.000 1.195 330 A CA 0.984 52.927 52.037 -0.157 0.000 0.611 330 A CB -0.702 18.215 19.000 -0.139 0.000 0.835 330 A HN 0.285 nan 8.150 nan 0.000 0.443 331 I N -0.005 120.445 120.570 -0.200 0.000 2.151 331 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 331 I C 2.325 178.332 176.117 -0.182 0.000 1.080 331 I CA 1.974 63.181 61.300 -0.156 0.000 1.339 331 I CB -0.394 37.507 38.000 -0.166 0.000 1.039 331 I HN 0.390 nan 8.210 nan 0.000 0.409 332 D N 0.982 121.172 120.400 -0.350 0.000 2.149 332 D HA -0.257 4.383 4.640 -0.001 0.000 0.198 332 D C 2.109 178.332 176.300 -0.128 0.000 0.990 332 D CA 1.449 55.296 54.000 -0.255 0.000 0.839 332 D CB -0.040 40.585 40.800 -0.292 0.000 0.948 332 D HN 0.147 nan 8.370 nan 0.000 0.460 333 K N -0.345 119.975 120.400 -0.133 0.000 2.097 333 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 333 K C 2.156 178.709 176.600 -0.080 0.000 1.049 333 K CA 1.146 57.379 56.287 -0.090 0.000 0.933 333 K CB -0.144 32.305 32.500 -0.085 0.000 0.717 333 K HN 0.210 nan 8.250 nan 0.000 0.442 334 I N 0.331 120.849 120.570 -0.088 0.000 2.193 334 I HA -0.196 3.973 4.170 -0.001 0.000 0.240 334 I C 2.331 178.386 176.117 -0.103 0.000 1.084 334 I CA 0.792 62.050 61.300 -0.070 0.000 1.365 334 I CB -0.118 37.856 38.000 -0.044 0.000 1.064 334 I HN 0.056 nan 8.210 nan 0.000 0.410 335 R N 0.928 121.312 120.500 -0.195 0.000 2.153 335 R HA 0.068 4.407 4.340 -0.001 0.000 0.218 335 R C 1.488 177.514 176.300 -0.456 0.000 1.072 335 R CA 0.867 56.690 56.100 -0.463 0.000 0.990 335 R CB -0.997 28.701 30.300 -1.004 0.000 0.889 335 R HN 0.527 nan 8.270 nan 0.000 0.452 336 G N 0.958 109.625 108.800 -0.222 0.000 2.198 336 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.260 336 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.260 336 G C 0.515 175.486 174.900 0.118 0.000 1.025 336 G CA 0.408 45.487 45.100 -0.036 0.000 0.769 336 G HN 0.214 nan 8.290 nan 0.000 0.507 337 F N 0.181 120.225 119.950 0.158 0.000 2.186 337 F HA 0.093 4.620 4.527 -0.001 0.000 0.299 337 F C 2.677 178.460 175.800 -0.028 0.000 1.090 337 F CA 0.357 58.370 58.000 0.022 0.000 1.307 337 F CB -0.676 38.327 39.000 0.005 0.000 1.019 337 F HN 0.243 nan 8.300 nan 0.000 0.489 338 I N 0.246 120.976 120.570 0.267 0.000 2.264 338 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 338 I C 1.947 178.071 176.117 0.012 0.000 1.111 338 I CA 1.399 62.769 61.300 0.116 0.000 1.382 338 I CB -1.154 36.932 38.000 0.143 0.000 1.060 338 I HN 0.084 nan 8.210 nan 0.000 0.418 339 D N 0.591 121.021 120.400 0.050 0.000 2.117 339 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 339 D C 2.150 178.443 176.300 -0.011 0.000 0.987 339 D CA 0.842 54.864 54.000 0.037 0.000 0.829 339 D CB -0.295 40.538 40.800 0.053 0.000 0.961 339 D HN 0.154 nan 8.370 nan 0.000 0.460 340 L N 0.706 121.901 121.223 -0.046 0.000 2.012 340 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 340 L C 2.259 179.006 176.870 -0.206 0.000 1.073 340 L CA 1.351 56.095 54.840 -0.159 0.000 0.748 340 L CB -0.667 41.207 42.059 -0.307 0.000 0.891 340 L HN -0.101 nan 8.230 nan 0.000 0.431 341 V N -0.232 119.559 119.914 -0.204 0.000 2.324 341 V HA -0.350 3.770 4.120 -0.001 0.000 0.250 341 V C 2.593 178.545 176.094 -0.237 0.000 1.060 341 V CA 2.205 64.396 62.300 -0.181 0.000 1.042 341 V CB -0.691 31.035 31.823 -0.163 0.000 0.650 341 V HN 0.462 nan 8.190 nan 0.000 0.450 342 L N 0.342 121.376 121.223 -0.316 0.000 2.072 342 L HA -0.109 4.230 4.340 -0.001 0.000 0.205 342 L C 2.744 179.312 176.870 -0.504 0.000 1.079 342 L CA 1.626 56.162 54.840 -0.507 0.000 0.752 342 L CB -0.706 41.174 42.059 -0.298 0.000 0.906 342 L HN 0.554 nan 8.230 nan 0.000 0.436 343 S N 0.022 115.605 115.700 -0.194 0.000 2.344 343 S HA -0.242 4.227 4.470 -0.001 0.000 0.217 343 S C 2.020 176.584 174.600 -0.060 0.000 1.033 343 S CA 1.079 59.254 58.200 -0.042 0.000 1.017 343 S CB -0.675 62.556 63.200 0.052 0.000 0.941 343 S HN 0.234 nan 8.310 nan 0.000 0.430 344 M N 1.708 121.259 119.600 -0.082 0.000 2.103 344 M HA -0.166 4.313 4.480 -0.001 0.000 0.255 344 M C 2.619 178.938 176.300 0.032 0.000 1.074 344 M CA 1.992 57.279 55.300 -0.022 0.000 1.090 344 M CB -0.772 31.793 32.600 -0.058 0.000 1.325 344 M HN 0.420 nan 8.290 nan 0.000 0.403 345 S N -0.720 114.940 115.700 -0.066 0.000 2.338 345 S HA -0.143 4.327 4.470 -0.001 0.000 0.218 345 S C 1.631 176.212 174.600 -0.032 0.000 1.032 345 S CA 1.228 59.398 58.200 -0.051 0.000 0.999 345 S CB -0.496 62.690 63.200 -0.023 0.000 0.905 345 S HN 0.385 nan 8.310 nan 0.000 0.439 346 Y N 0.098 120.379 120.300 -0.031 0.000 2.333 346 Y HA -0.099 4.450 4.550 -0.001 0.000 0.290 346 Y C 2.168 178.123 175.900 0.092 0.000 1.144 346 Y CA 0.347 58.404 58.100 -0.072 0.000 1.228 346 Y CB -0.899 37.311 38.460 -0.417 0.000 0.985 346 Y HN 0.366 nan 8.280 nan 0.000 0.542 347 Y N -0.059 120.309 120.300 0.113 0.000 2.184 347 Y HA -0.041 4.509 4.550 -0.000 0.000 0.290 347 Y C 2.441 178.402 175.900 0.102 0.000 1.129 347 Y CA 1.337 59.502 58.100 0.108 0.000 1.144 347 Y CB -0.489 38.017 38.460 0.077 0.000 0.995 347 Y HN -0.014 nan 8.280 nan 0.000 0.513 348 A N 0.028 122.994 122.820 0.243 0.000 2.066 348 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 348 A C 0.856 178.496 177.584 0.093 0.000 1.157 348 A CA 0.989 53.108 52.037 0.136 0.000 0.670 348 A CB -0.406 18.695 19.000 0.169 0.000 0.804 348 A HN 0.448 nan 8.150 nan 0.000 0.453 349 K N -1.067 119.424 120.400 0.151 0.000 3.239 349 K HA -0.163 4.157 4.320 -0.001 0.000 0.270 349 K C -0.317 176.354 176.600 0.119 0.000 1.083 349 K CA 1.232 57.633 56.287 0.190 0.000 0.782 349 K CB -2.282 30.297 32.500 0.132 0.000 1.290 349 K HN 0.860 nan 8.250 nan 0.000 0.474 350 M N -3.150 116.525 119.600 0.125 0.000 2.631 350 M HA 0.617 5.096 4.480 -0.001 0.000 0.288 350 M C -2.973 173.332 176.300 0.009 0.000 1.260 350 M CA -2.619 52.703 55.300 0.036 0.000 0.842 350 M CB 2.113 34.745 32.600 0.053 0.000 1.743 350 M HN -0.330 nan 8.290 nan 0.000 0.461 351 P HA 0.152 nan 4.420 nan 0.000 0.268 351 P C -0.065 177.196 177.300 -0.065 0.000 1.205 351 P CA -0.199 62.808 63.100 -0.155 0.000 0.771 351 P CB 0.201 31.833 31.700 -0.113 0.000 0.858 352 F N 0.446 120.419 119.950 0.038 0.000 2.141 352 F HA -0.228 4.298 4.527 -0.000 0.000 0.300 352 F C 2.186 177.994 175.800 0.014 0.000 1.079 352 F CA 1.612 59.602 58.000 -0.018 0.000 1.264 352 F CB -2.111 36.879 39.000 -0.017 0.000 1.011 352 F HN 0.246 nan 8.300 nan 0.000 0.487 353 S N -0.162 115.652 115.700 0.190 0.000 2.500 353 S HA -0.057 4.412 4.470 -0.001 0.000 0.239 353 S C 2.406 177.061 174.600 0.092 0.000 0.989 353 S CA 0.831 59.108 58.200 0.129 0.000 0.951 353 S CB -0.898 62.362 63.200 0.101 0.000 0.759 353 S HN 0.524 nan 8.310 nan 0.000 0.523 354 G N 1.311 110.163 108.800 0.088 0.000 2.430 354 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.216 354 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.216 354 G C 1.316 176.273 174.900 0.095 0.000 1.146 354 G CA 0.314 45.461 45.100 0.078 0.000 0.793 354 G HN 0.406 nan 8.290 nan 0.000 0.537 355 V N 1.886 121.868 119.914 0.114 0.000 2.511 355 V HA -0.222 3.898 4.120 -0.001 0.000 0.257 355 V C 2.526 178.728 176.094 0.180 0.000 1.088 355 V CA 1.529 63.914 62.300 0.141 0.000 1.098 355 V CB -0.344 31.550 31.823 0.119 0.000 0.674 355 V HN 0.370 nan 8.190 nan 0.000 0.470 356 M N 0.327 119.993 119.600 0.110 0.000 2.740 356 M HA 0.135 4.615 4.480 -0.001 0.000 0.230 356 M C 0.532 176.816 176.300 -0.027 0.000 1.100 356 M CA 0.578 55.892 55.300 0.023 0.000 1.047 356 M CB -1.244 31.356 32.600 -0.001 0.000 1.652 356 M HN 0.647 nan 8.290 nan 0.000 0.528 357 S N -2.342 113.370 115.700 0.019 0.000 2.560 357 S HA 0.405 4.874 4.470 -0.001 0.000 0.283 357 S C -2.760 171.865 174.600 0.040 0.000 1.141 357 S CA -0.957 57.243 58.200 -0.001 0.000 0.902 357 S CB 2.082 65.281 63.200 -0.003 0.000 1.104 357 S HN -0.174 nan 8.310 nan 0.000 0.454 358 P HA -0.058 nan 4.420 nan 0.000 0.213 358 P C 1.475 178.832 177.300 0.094 0.000 1.170 358 P CA 1.191 64.311 63.100 0.033 0.000 0.902 358 P CB -0.044 31.630 31.700 -0.044 0.000 0.789 359 I N -0.742 119.859 120.570 0.053 0.000 2.151 359 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 359 I C 2.281 178.547 176.117 0.248 0.000 1.080 359 I CA 1.749 63.140 61.300 0.152 0.000 1.339 359 I CB -0.605 37.437 38.000 0.070 0.000 1.039 359 I HN -0.059 nan 8.210 nan 0.000 0.409 360 K N 0.161 120.648 120.400 0.145 0.000 2.063 360 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 360 K C 2.152 178.838 176.600 0.143 0.000 1.048 360 K CA 2.060 58.420 56.287 0.122 0.000 0.928 360 K CB -0.294 32.253 32.500 0.079 0.000 0.713 360 K HN 0.340 nan 8.250 nan 0.000 0.442 361 T N 0.044 114.696 114.554 0.163 0.000 2.737 361 T HA -0.183 4.167 4.350 -0.001 0.000 0.265 361 T C 1.271 176.103 174.700 0.220 0.000 1.038 361 T CA 1.336 63.539 62.100 0.171 0.000 1.144 361 T CB -0.368 68.600 68.868 0.167 0.000 0.866 361 T HN 0.465 nan 8.240 nan 0.000 0.434 362 W N 2.686 124.015 121.300 0.048 0.000 2.335 362 W HA -0.154 4.506 4.660 -0.000 0.000 0.311 362 W C 2.069 178.617 176.519 0.047 0.000 1.213 362 W CA 1.488 58.860 57.345 0.046 0.000 1.274 362 W CB -0.426 29.053 29.460 0.033 0.000 1.148 362 W HN 0.240 nan 8.180 nan 0.000 0.498 363 D N 0.090 120.591 120.400 0.168 0.000 2.178 363 D HA -0.199 4.441 4.640 -0.001 0.000 0.201 363 D C 1.962 178.226 176.300 -0.061 0.000 0.980 363 D CA 1.786 55.754 54.000 -0.054 0.000 0.842 363 D CB -0.170 40.691 40.800 0.103 0.000 0.948 363 D HN 0.283 nan 8.370 nan 0.000 0.472 364 A N 0.536 123.365 122.820 0.016 0.000 1.975 364 A HA -0.004 4.316 4.320 -0.001 0.000 0.215 364 A C 2.214 179.826 177.584 0.047 0.000 1.170 364 A CA 0.245 52.307 52.037 0.042 0.000 0.656 364 A CB -0.222 18.814 19.000 0.059 0.000 0.821 364 A HN 0.210 nan 8.150 nan 0.000 0.449 365 I N 0.457 121.032 120.570 0.007 0.000 2.226 365 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 365 I C 2.388 178.449 176.117 -0.093 0.000 1.100 365 I CA 1.083 62.373 61.300 -0.017 0.000 1.374 365 I CB -1.221 36.785 38.000 0.011 0.000 1.057 365 I HN 0.296 nan 8.210 nan 0.000 0.413 366 I N 0.009 120.447 120.570 -0.222 0.000 2.151 366 I HA -0.374 3.796 4.170 -0.001 0.000 0.243 366 I C 2.598 178.655 176.117 -0.099 0.000 1.080 366 I CA 1.788 62.930 61.300 -0.264 0.000 1.339 366 I CB -0.419 37.303 38.000 -0.462 0.000 1.039 366 I HN 0.099 nan 8.210 nan 0.000 0.409 367 F N 1.883 121.724 119.950 -0.181 0.000 2.098 367 F HA -0.136 4.391 4.527 -0.000 0.000 0.294 367 F C 2.311 178.053 175.800 -0.098 0.000 1.107 367 F CA 1.468 59.389 58.000 -0.131 0.000 1.234 367 F CB -0.293 38.653 39.000 -0.090 0.000 1.002 367 F HN 0.035 nan 8.300 nan 0.000 0.472 368 N N 0.337 119.110 118.700 0.121 0.000 2.520 368 N HA -0.140 4.600 4.740 -0.001 0.000 0.185 368 N C 2.026 177.487 175.510 -0.082 0.000 1.068 368 N CA 1.193 54.255 53.050 0.019 0.000 0.911 368 N CB -0.571 37.957 38.487 0.068 0.000 0.961 368 N HN 0.453 nan 8.380 nan 0.000 0.446 369 S N -0.330 115.310 115.700 -0.099 0.000 2.402 369 S HA -0.006 4.463 4.470 -0.001 0.000 0.229 369 S C 1.040 175.560 174.600 -0.133 0.000 1.021 369 S CA 0.471 58.607 58.200 -0.105 0.000 0.974 369 S CB -0.092 63.048 63.200 -0.100 0.000 0.800 369 S HN 0.108 nan 8.310 nan 0.000 0.484 370 L N 0.000 121.106 121.223 -0.196 0.000 2.949 370 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 370 L CA 0.000 54.718 54.840 -0.204 0.000 0.813 370 L CB 0.000 41.929 42.059 -0.216 0.000 0.961 370 L HN 0.000 nan 8.230 nan 0.000 0.502