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 3my5_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.597 174.600 -0.005 0.000 1.055 0 S CA 0.000 58.200 58.200 0.001 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 1 M N 0.954 120.519 119.600 -0.058 0.000 2.475 1 M HA 0.352 4.829 4.480 -0.005 0.000 0.261 1 M C 1.380 177.691 176.300 0.019 0.000 1.177 1 M CA 0.224 55.515 55.300 -0.014 0.000 0.979 1 M CB -1.222 31.209 32.600 -0.282 0.000 1.482 1 M HN 0.936 nan 8.290 nan 0.000 0.484 2 E N 1.590 121.775 120.200 -0.026 0.000 2.118 2 E HA -0.184 4.163 4.350 -0.005 0.000 0.195 2 E C 1.145 177.693 176.600 -0.087 0.000 0.992 2 E CA 1.142 57.513 56.400 -0.049 0.000 0.804 2 E CB 0.303 29.974 29.700 -0.049 0.000 0.741 2 E HN 0.444 nan 8.360 nan 0.000 0.458 3 N N -0.358 118.240 118.700 -0.170 0.000 2.461 3 N HA -0.014 4.723 4.740 -0.005 0.000 0.188 3 N C -0.741 174.509 175.510 -0.434 0.000 1.134 3 N CA 0.466 53.327 53.050 -0.316 0.000 0.878 3 N CB 0.185 38.411 38.487 -0.435 0.000 0.972 3 N HN 0.029 nan 8.380 nan 0.000 0.456 4 F N 0.717 120.614 119.950 -0.089 0.000 2.420 4 F HA 0.324 4.849 4.527 -0.003 0.000 0.342 4 F C 0.588 176.334 175.800 -0.090 0.000 1.113 4 F CA -0.980 56.967 58.000 -0.089 0.000 1.059 4 F CB 1.438 40.370 39.000 -0.114 0.000 1.128 4 F HN -0.257 nan 8.300 nan 0.000 0.475 5 Q N 4.059 123.931 119.800 0.119 0.000 2.368 5 Q HA 0.277 4.614 4.340 -0.005 0.000 0.263 5 Q C -0.908 175.113 176.000 0.036 0.000 1.009 5 Q CA -0.782 55.045 55.803 0.041 0.000 0.818 5 Q CB 0.771 29.515 28.738 0.009 0.000 1.239 5 Q HN 0.250 nan 8.270 nan 0.000 0.464 6 K N 2.948 123.343 120.400 -0.009 0.000 2.448 6 K HA 0.064 4.382 4.320 -0.005 0.000 0.278 6 K C 0.127 176.734 176.600 0.010 0.000 1.009 6 K CA 0.096 56.369 56.287 -0.024 0.000 0.995 6 K CB 0.988 33.417 32.500 -0.118 0.000 0.917 6 K HN 0.506 nan 8.250 nan 0.000 0.481 7 V N 1.067 121.000 119.914 0.031 0.000 2.908 7 V HA -0.013 4.104 4.120 -0.005 0.000 0.240 7 V C 0.530 176.652 176.094 0.047 0.000 1.117 7 V CA 0.902 63.212 62.300 0.017 0.000 1.133 7 V CB -0.004 31.802 31.823 -0.030 0.000 0.857 7 V HN 0.962 nan 8.190 nan 0.000 0.478 8 E N -0.324 119.933 120.200 0.094 0.000 2.403 8 E HA 0.255 4.602 4.350 -0.005 0.000 0.280 8 E C -1.149 175.555 176.600 0.172 0.000 1.101 8 E CA -0.855 55.615 56.400 0.117 0.000 0.856 8 E CB 1.455 31.197 29.700 0.070 0.000 1.303 8 E HN 0.066 nan 8.360 nan 0.000 0.441 9 K N 1.717 122.196 120.400 0.131 0.000 2.350 9 K HA 0.258 4.575 4.320 -0.005 0.000 0.279 9 K C 0.229 176.831 176.600 0.004 0.000 1.027 9 K CA -0.115 56.181 56.287 0.015 0.000 0.969 9 K CB 0.571 33.045 32.500 -0.043 0.000 0.954 9 K HN 0.585 nan 8.250 nan 0.000 0.474 10 I N 2.146 122.699 120.570 -0.027 0.000 3.526 10 I HA 0.197 4.364 4.170 -0.005 0.000 0.294 10 I C 1.039 177.137 176.117 -0.032 0.000 1.229 10 I CA 0.344 61.655 61.300 0.019 0.000 1.408 10 I CB 0.693 38.737 38.000 0.075 0.000 1.127 10 I HN 0.912 nan 8.210 nan 0.000 0.439 11 G N 0.554 109.303 108.800 -0.084 0.000 2.360 11 G HA2 0.265 4.222 3.960 -0.005 0.000 0.276 11 G HA3 0.265 4.222 3.960 -0.005 0.000 0.276 11 G C -1.695 173.132 174.900 -0.122 0.000 1.256 11 G CA -0.484 44.564 45.100 -0.087 0.000 0.890 11 G HN 0.046 nan 8.290 nan 0.000 0.486 12 E N -1.478 118.662 120.200 -0.100 0.000 2.352 12 E HA 0.568 4.915 4.350 -0.005 0.000 0.280 12 E C 0.489 177.045 176.600 -0.073 0.000 0.930 12 E CA -0.089 56.251 56.400 -0.101 0.000 0.765 12 E CB 1.520 31.162 29.700 -0.096 0.000 1.219 12 E HN 0.835 nan 8.360 nan 0.000 0.434 13 G N 0.698 109.465 108.800 -0.054 0.000 2.992 13 G HA2 0.193 4.150 3.960 -0.005 0.000 0.195 13 G HA3 0.193 4.150 3.960 -0.005 0.000 0.195 13 G C 0.542 175.416 174.900 -0.042 0.000 2.032 13 G CA 0.962 46.049 45.100 -0.023 0.000 0.831 13 G HN 0.598 nan 8.290 nan 0.000 0.647 14 T N -3.135 111.399 114.554 -0.033 0.000 3.207 14 T HA 0.173 4.520 4.350 -0.005 0.000 0.277 14 T C 1.032 175.480 174.700 -0.419 0.000 0.865 14 T CA -0.069 61.901 62.100 -0.216 0.000 0.857 14 T CB 0.107 68.811 68.868 -0.273 0.000 1.240 14 T HN 0.272 nan 8.240 nan 0.000 0.618 15 Y N 1.725 122.005 120.300 -0.034 0.000 2.426 15 Y HA 0.655 5.202 4.550 -0.005 0.000 0.249 15 Y C 1.333 177.207 175.900 -0.044 0.000 1.103 15 Y CA -0.206 57.873 58.100 -0.035 0.000 1.256 15 Y CB 1.532 39.972 38.460 -0.033 0.000 1.208 15 Y HN 0.518 nan 8.280 nan 0.000 0.519 16 G N -0.212 108.633 108.800 0.074 0.000 2.506 16 G HA2 0.425 4.382 3.960 -0.005 0.000 0.292 16 G HA3 0.425 4.382 3.960 -0.005 0.000 0.292 16 G C -1.560 173.320 174.900 -0.033 0.000 1.425 16 G CA -0.321 44.789 45.100 0.017 0.000 0.788 16 G HN 0.087 nan 8.290 nan 0.000 0.490 17 V N -1.570 118.283 119.914 -0.101 0.000 3.262 17 V HA 0.863 4.980 4.120 -0.005 0.000 0.313 17 V C -0.125 175.808 176.094 -0.270 0.000 1.070 17 V CA -0.731 61.424 62.300 -0.242 0.000 1.049 17 V CB 1.550 33.118 31.823 -0.425 0.000 1.157 17 V HN 0.873 nan 8.190 nan 0.000 0.454 18 V N 2.767 122.506 119.914 -0.292 0.000 2.384 18 V HA 0.492 4.609 4.120 -0.005 0.000 0.287 18 V C -0.870 175.092 176.094 -0.219 0.000 1.020 18 V CA -0.352 61.860 62.300 -0.148 0.000 0.850 18 V CB 0.623 32.410 31.823 -0.059 0.000 0.987 18 V HN 0.844 nan 8.190 nan 0.000 0.436 19 Y N 2.504 122.851 120.300 0.079 0.000 2.420 19 Y HA 0.520 5.067 4.550 -0.004 0.000 0.334 19 Y C 0.379 176.326 175.900 0.078 0.000 1.094 19 Y CA -0.792 57.350 58.100 0.070 0.000 1.126 19 Y CB 1.561 40.059 38.460 0.062 0.000 1.217 19 Y HN 0.511 nan 8.280 nan 0.000 0.462 20 K N 1.910 122.441 120.400 0.218 0.000 2.174 20 K HA 0.806 5.123 4.320 -0.005 0.000 0.275 20 K C -1.075 175.557 176.600 0.052 0.000 1.015 20 K CA -0.261 56.080 56.287 0.089 0.000 0.933 20 K CB 0.599 33.071 32.500 -0.047 0.000 1.025 20 K HN 0.843 nan 8.250 nan 0.000 0.463 21 A N 3.556 126.380 122.820 0.007 0.000 2.594 21 A HA 0.559 4.876 4.320 -0.005 0.000 0.291 21 A C -1.572 176.052 177.584 0.066 0.000 1.105 21 A CA -0.918 51.144 52.037 0.042 0.000 0.694 21 A CB 1.549 20.579 19.000 0.051 0.000 1.291 21 A HN 0.824 nan 8.150 nan 0.000 0.410 22 R N 1.243 121.810 120.500 0.113 0.000 2.621 22 R HA 0.353 4.690 4.340 -0.005 0.000 0.292 22 R C -1.209 175.164 176.300 0.122 0.000 0.969 22 R CA -0.661 55.497 56.100 0.096 0.000 0.887 22 R CB 1.232 31.539 30.300 0.012 0.000 1.180 22 R HN 0.791 nan 8.270 nan 0.000 0.450 23 N N 3.321 122.056 118.700 0.058 0.000 2.405 23 N HA 0.009 4.746 4.740 -0.005 0.000 0.260 23 N C -0.093 175.325 175.510 -0.154 0.000 1.152 23 N CA 0.280 53.213 53.050 -0.196 0.000 0.948 23 N CB 1.230 39.602 38.487 -0.191 0.000 1.111 23 N HN 0.613 nan 8.380 nan 0.000 0.485 24 K N 2.908 123.197 120.400 -0.185 0.000 2.280 24 K HA -0.020 4.297 4.320 -0.005 0.000 0.202 24 K C 1.443 177.979 176.600 -0.107 0.000 1.047 24 K CA 1.056 57.273 56.287 -0.118 0.000 0.942 24 K CB 0.280 32.713 32.500 -0.111 0.000 0.739 24 K HN 0.522 nan 8.250 nan 0.000 0.457 25 L N -0.441 120.699 121.223 -0.138 0.000 2.221 25 L HA -0.034 4.303 4.340 -0.005 0.000 0.202 25 L C 2.323 179.145 176.870 -0.080 0.000 1.074 25 L CA 1.151 55.928 54.840 -0.105 0.000 0.795 25 L CB -0.166 41.821 42.059 -0.119 0.000 0.960 25 L HN 0.264 nan 8.230 nan 0.000 0.458 26 T N -4.564 109.939 114.554 -0.086 0.000 3.014 26 T HA 0.223 4.570 4.350 -0.005 0.000 0.250 26 T C 1.536 176.216 174.700 -0.033 0.000 1.060 26 T CA 0.565 62.634 62.100 -0.052 0.000 1.040 26 T CB 0.731 69.572 68.868 -0.045 0.000 0.971 26 T HN 0.387 nan 8.240 nan 0.000 0.497 27 G N 1.488 110.265 108.800 -0.038 0.000 2.184 27 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.264 27 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.264 27 G C -0.105 174.797 174.900 0.004 0.000 0.975 27 G CA 0.351 45.439 45.100 -0.019 0.000 0.642 27 G HN 0.874 nan 8.290 nan 0.000 0.536 28 E N 0.423 120.632 120.200 0.016 0.000 2.465 28 E HA 0.325 4.672 4.350 -0.005 0.000 0.260 28 E C 0.272 176.919 176.600 0.079 0.000 0.980 28 E CA -0.210 56.224 56.400 0.056 0.000 0.927 28 E CB 0.509 30.254 29.700 0.076 0.000 0.934 28 E HN 0.159 nan 8.360 nan 0.000 0.459 29 V N 5.990 125.948 119.914 0.073 0.000 2.439 29 V HA 0.307 4.424 4.120 -0.005 0.000 0.282 29 V C 0.192 176.363 176.094 0.130 0.000 1.039 29 V CA -0.315 62.004 62.300 0.032 0.000 0.913 29 V CB 1.053 32.819 31.823 -0.095 0.000 0.983 29 V HN 0.564 nan 8.190 nan 0.000 0.460 30 V N 2.255 122.248 119.914 0.130 0.000 3.141 30 V HA 1.029 5.146 4.120 -0.005 0.000 0.312 30 V C -0.204 176.029 176.094 0.232 0.000 1.157 30 V CA -1.026 61.401 62.300 0.211 0.000 1.041 30 V CB 2.032 33.951 31.823 0.159 0.000 1.071 30 V HN 1.004 nan 8.190 nan 0.000 0.441 31 A N 2.498 125.504 122.820 0.310 0.000 2.292 31 A HA 0.851 5.168 4.320 -0.005 0.000 0.319 31 A C -0.618 177.113 177.584 0.246 0.000 1.206 31 A CA -0.664 51.554 52.037 0.302 0.000 0.835 31 A CB 0.557 19.742 19.000 0.309 0.000 1.164 31 A HN 0.957 nan 8.150 nan 0.000 0.505 32 L N 2.248 123.594 121.223 0.204 0.000 2.287 32 L HA 0.439 4.776 4.340 -0.005 0.000 0.287 32 L C 0.198 177.238 176.870 0.283 0.000 1.022 32 L CA -0.462 54.495 54.840 0.195 0.000 0.814 32 L CB 1.614 43.755 42.059 0.136 0.000 1.217 32 L HN 0.738 nan 8.230 nan 0.000 0.420 33 K N 4.221 124.787 120.400 0.276 0.000 2.292 33 K HA 0.209 4.526 4.320 -0.005 0.000 0.270 33 K C -0.427 176.234 176.600 0.101 0.000 1.062 33 K CA -0.577 55.836 56.287 0.210 0.000 0.916 33 K CB 0.727 33.418 32.500 0.319 0.000 1.166 33 K HN 0.272 nan 8.250 nan 0.000 0.458 34 K N 5.890 126.321 120.400 0.051 0.000 2.258 34 K HA 0.266 4.583 4.320 -0.005 0.000 0.284 34 K C -0.880 175.640 176.600 -0.133 0.000 1.051 34 K CA -0.312 55.860 56.287 -0.191 0.000 0.923 34 K CB 0.568 33.003 32.500 -0.109 0.000 1.046 34 K HN 0.666 nan 8.250 nan 0.000 0.474 35 I N 5.196 125.644 120.570 -0.204 0.000 2.439 35 I HA 0.286 4.453 4.170 -0.005 0.000 0.283 35 I C 0.081 176.141 176.117 -0.096 0.000 1.023 35 I CA -0.829 60.417 61.300 -0.089 0.000 1.100 35 I CB 1.703 39.639 38.000 -0.106 0.000 1.238 35 I HN 0.413 nan 8.210 nan 0.000 0.445 36 R N 5.734 126.229 120.500 -0.010 0.000 2.389 36 R HA 0.502 4.839 4.340 -0.005 0.000 0.295 36 R C -0.790 175.518 176.300 0.014 0.000 1.075 36 R CA -0.348 55.750 56.100 -0.003 0.000 1.005 36 R CB 0.847 31.163 30.300 0.028 0.000 0.987 36 R HN 0.507 nan 8.270 nan 0.000 0.452 37 L N 2.966 124.186 121.223 -0.004 0.000 2.292 37 L HA 0.211 4.548 4.340 -0.005 0.000 0.284 37 L C -0.138 176.745 176.870 0.021 0.000 1.065 37 L CA -0.499 54.341 54.840 -0.000 0.000 0.806 37 L CB 1.294 43.350 42.059 -0.005 0.000 1.175 37 L HN 0.461 nan 8.230 nan 0.000 0.431 38 D N 1.745 122.162 120.400 0.027 0.000 2.619 38 D HA 0.028 4.665 4.640 -0.005 0.000 0.224 38 D C 1.506 177.820 176.300 0.024 0.000 1.133 38 D CA 0.052 54.072 54.000 0.034 0.000 1.017 38 D CB 0.742 41.569 40.800 0.046 0.000 1.077 38 D HN 0.608 nan 8.370 nan 0.000 0.503 39 T N -1.821 112.747 114.554 0.022 0.000 3.007 39 T HA -0.125 4.222 4.350 -0.005 0.000 0.270 39 T C 1.151 175.863 174.700 0.019 0.000 1.107 39 T CA 0.804 62.916 62.100 0.020 0.000 1.118 39 T CB 0.172 69.052 68.868 0.021 0.000 0.889 39 T HN 0.040 nan 8.240 nan 0.000 0.506 40 E N 0.423 120.635 120.200 0.019 0.000 2.583 40 E HA 0.202 4.549 4.350 -0.005 0.000 0.213 40 E C 1.634 178.244 176.600 0.017 0.000 0.989 40 E CA 0.439 56.849 56.400 0.017 0.000 0.991 40 E CB 0.957 30.667 29.700 0.016 0.000 1.040 40 E HN 0.788 nan 8.360 nan 0.000 0.481 41 T N -2.975 111.591 114.554 0.020 0.000 3.464 41 T HA 0.160 4.507 4.350 -0.005 0.000 0.222 41 T C 1.155 175.868 174.700 0.022 0.000 0.982 41 T CA -0.257 61.855 62.100 0.021 0.000 1.132 41 T CB 0.030 68.912 68.868 0.024 0.000 1.226 41 T HN -0.178 nan 8.240 nan 0.000 0.346 42 E N 1.357 121.573 120.200 0.026 0.000 2.511 42 E HA 0.438 4.785 4.350 -0.005 0.000 0.209 42 E C 1.314 177.925 176.600 0.017 0.000 0.986 42 E CA 0.726 57.141 56.400 0.026 0.000 0.974 42 E CB 0.810 30.534 29.700 0.039 0.000 1.030 42 E HN 0.846 nan 8.360 nan 0.000 0.490 43 G N 0.989 109.798 108.800 0.015 0.000 2.525 43 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.248 43 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.248 43 G C -0.041 174.851 174.900 -0.012 0.000 1.238 43 G CA -0.184 44.919 45.100 0.005 0.000 0.926 43 G HN 0.071 nan 8.290 nan 0.000 0.574 44 V N 3.153 123.052 119.914 -0.025 0.000 2.508 44 V HA 0.394 4.511 4.120 -0.005 0.000 0.281 44 V C -1.372 174.665 176.094 -0.095 0.000 1.041 44 V CA -0.433 61.830 62.300 -0.062 0.000 1.016 44 V CB 0.929 32.723 31.823 -0.048 0.000 0.984 44 V HN 0.632 nan 8.190 nan 0.000 0.478 45 P HA 0.064 nan 4.420 nan 0.000 0.265 45 P C 0.974 178.163 177.300 -0.185 0.000 1.193 45 P CA 0.124 63.064 63.100 -0.266 0.000 0.765 45 P CB 0.588 31.830 31.700 -0.764 0.000 0.823 46 S N 1.384 117.026 115.700 -0.097 0.000 2.400 46 S HA -0.205 4.262 4.470 -0.005 0.000 0.232 46 S C 1.740 176.302 174.600 -0.063 0.000 1.025 46 S CA 1.829 59.997 58.200 -0.054 0.000 0.993 46 S CB -1.696 61.499 63.200 -0.009 0.000 0.808 46 S HN 0.613 nan 8.310 nan 0.000 0.478 47 T N -0.057 114.442 114.554 -0.093 0.000 2.867 47 T HA 0.179 4.526 4.350 -0.005 0.000 0.268 47 T C 1.914 176.564 174.700 -0.084 0.000 1.057 47 T CA 1.016 63.079 62.100 -0.062 0.000 1.136 47 T CB -0.709 68.147 68.868 -0.020 0.000 0.874 47 T HN 0.561 nan 8.240 nan 0.000 0.466 48 A N 1.133 123.853 122.820 -0.167 0.000 1.930 48 A HA 0.296 4.613 4.320 -0.005 0.000 0.215 48 A C 2.341 179.881 177.584 -0.073 0.000 1.176 48 A CA 0.752 52.712 52.037 -0.127 0.000 0.632 48 A CB -0.655 18.226 19.000 -0.199 0.000 0.819 48 A HN 0.550 nan 8.150 nan 0.000 0.445 49 I N -0.727 119.800 120.570 -0.072 0.000 2.226 49 I HA -0.269 3.898 4.170 -0.005 0.000 0.245 49 I C 2.802 178.908 176.117 -0.019 0.000 1.100 49 I CA 1.330 62.606 61.300 -0.039 0.000 1.374 49 I CB -0.259 37.721 38.000 -0.033 0.000 1.057 49 I HN 0.278 nan 8.210 nan 0.000 0.413 50 R N 0.278 120.771 120.500 -0.012 0.000 2.066 50 R HA -0.192 4.145 4.340 -0.005 0.000 0.232 50 R C 2.262 178.580 176.300 0.029 0.000 1.131 50 R CA 1.535 57.641 56.100 0.009 0.000 0.955 50 R CB -0.317 29.991 30.300 0.014 0.000 0.851 50 R HN 0.386 nan 8.270 nan 0.000 0.432 51 E N 0.974 121.197 120.200 0.038 0.000 2.038 51 E HA -0.223 4.124 4.350 -0.005 0.000 0.195 51 E C 1.899 178.523 176.600 0.040 0.000 1.000 51 E CA 1.485 57.935 56.400 0.082 0.000 0.803 51 E CB -0.061 29.701 29.700 0.103 0.000 0.750 51 E HN 0.254 nan 8.360 nan 0.000 0.448 52 I N 0.993 121.565 120.570 0.004 0.000 2.179 52 I HA -0.281 3.887 4.170 -0.005 0.000 0.242 52 I C 2.763 178.861 176.117 -0.032 0.000 1.088 52 I CA 1.325 62.606 61.300 -0.031 0.000 1.357 52 I CB -0.406 37.563 38.000 -0.051 0.000 1.051 52 I HN 0.222 nan 8.210 nan 0.000 0.409 53 S N 1.588 117.277 115.700 -0.018 0.000 2.359 53 S HA -0.164 4.303 4.470 -0.005 0.000 0.224 53 S C 2.001 176.588 174.600 -0.021 0.000 1.035 53 S CA 1.161 59.351 58.200 -0.016 0.000 1.018 53 S CB -1.031 62.165 63.200 -0.007 0.000 0.876 53 S HN 0.410 nan 8.310 nan 0.000 0.448 54 L N 0.591 121.804 121.223 -0.016 0.000 2.109 54 L HA 0.091 4.428 4.340 -0.005 0.000 0.207 54 L C 2.680 179.487 176.870 -0.106 0.000 1.086 54 L CA 0.885 55.710 54.840 -0.025 0.000 0.760 54 L CB -0.605 41.476 42.059 0.037 0.000 0.910 54 L HN 0.283 nan 8.230 nan 0.000 0.437 55 L N -0.205 120.929 121.223 -0.148 0.000 2.201 55 L HA -0.156 4.181 4.340 -0.005 0.000 0.212 55 L C 2.561 179.354 176.870 -0.128 0.000 1.105 55 L CA 1.056 55.768 54.840 -0.214 0.000 0.775 55 L CB -0.319 41.639 42.059 -0.168 0.000 0.913 55 L HN 0.246 nan 8.230 nan 0.000 0.440 56 K N -0.090 120.260 120.400 -0.083 0.000 2.209 56 K HA -0.174 4.143 4.320 -0.005 0.000 0.204 56 K C 1.787 178.363 176.600 -0.039 0.000 1.048 56 K CA 1.149 57.402 56.287 -0.057 0.000 0.940 56 K CB 0.024 32.501 32.500 -0.039 0.000 0.729 56 K HN 0.440 nan 8.250 nan 0.000 0.451 57 E N 0.431 120.609 120.200 -0.037 0.000 2.170 57 E HA -0.001 4.346 4.350 -0.005 0.000 0.191 57 E C 0.231 176.828 176.600 -0.004 0.000 0.981 57 E CA 0.279 56.673 56.400 -0.010 0.000 0.830 57 E CB 0.206 29.907 29.700 0.002 0.000 0.775 57 E HN 0.186 nan 8.360 nan 0.000 0.470 58 L N 2.877 124.080 121.223 -0.034 0.000 2.356 58 L HA 0.187 4.524 4.340 -0.005 0.000 0.282 58 L C -0.164 176.678 176.870 -0.047 0.000 1.132 58 L CA -0.465 54.393 54.840 0.030 0.000 0.923 58 L CB -0.145 41.872 42.059 -0.070 0.000 1.278 58 L HN -0.068 nan 8.230 nan 0.000 0.436 59 N N 3.122 121.800 118.700 -0.036 0.000 2.511 59 N HA 0.308 5.045 4.740 -0.005 0.000 0.249 59 N C -1.137 174.166 175.510 -0.345 0.000 0.971 59 N CA -0.219 52.748 53.050 -0.138 0.000 0.938 59 N CB 0.543 38.992 38.487 -0.064 0.000 1.131 59 N HN 0.442 nan 8.380 nan 0.000 0.505 60 H N 3.054 121.829 119.070 -0.492 0.000 3.079 60 H HA 0.281 4.834 4.556 -0.005 0.000 0.356 60 H C -2.326 172.802 175.328 -0.334 0.000 1.221 60 H CA -1.202 54.475 56.048 -0.619 0.000 1.185 60 H CB 2.147 31.218 29.762 -1.152 0.000 1.882 60 H HN 0.291 nan 8.280 nan 0.000 0.543 61 P HA -0.052 nan 4.420 nan 0.000 0.219 61 P C -0.025 177.247 177.300 -0.046 0.000 1.146 61 P CA 1.400 64.341 63.100 -0.265 0.000 0.808 61 P CB 0.258 31.744 31.700 -0.355 0.000 0.779 62 N N -1.106 117.715 118.700 0.202 0.000 2.321 62 N HA 0.238 4.975 4.740 -0.005 0.000 0.242 62 N C -0.296 175.245 175.510 0.052 0.000 1.141 62 N CA -0.085 53.026 53.050 0.102 0.000 0.864 62 N CB 0.221 38.756 38.487 0.079 0.000 1.100 62 N HN 0.122 nan 8.380 nan 0.000 0.510 63 I N 0.499 121.098 120.570 0.050 0.000 2.499 63 I HA 0.207 4.374 4.170 -0.005 0.000 0.288 63 I C -0.063 176.068 176.117 0.024 0.000 1.048 63 I CA -1.184 60.144 61.300 0.045 0.000 1.062 63 I CB 2.167 40.154 38.000 -0.021 0.000 1.238 63 I HN -0.170 nan 8.210 nan 0.000 0.426 64 V N 6.596 126.550 119.914 0.068 0.000 2.720 64 V HA -0.066 4.051 4.120 -0.005 0.000 0.307 64 V C 0.357 176.510 176.094 0.098 0.000 1.071 64 V CA 0.570 62.912 62.300 0.071 0.000 1.199 64 V CB 0.810 32.669 31.823 0.060 0.000 0.900 64 V HN 0.748 nan 8.190 nan 0.000 0.494 65 K N 5.545 126.015 120.400 0.117 0.000 2.248 65 K HA 0.405 4.722 4.320 -0.005 0.000 0.281 65 K C -0.757 175.918 176.600 0.125 0.000 1.054 65 K CA -0.783 55.550 56.287 0.077 0.000 0.903 65 K CB 1.069 33.590 32.500 0.035 0.000 1.077 65 K HN 0.646 nan 8.250 nan 0.000 0.474 66 L N 6.546 127.770 121.223 0.001 0.000 2.315 66 L HA 0.164 4.501 4.340 -0.005 0.000 0.283 66 L C 0.230 177.003 176.870 -0.160 0.000 1.089 66 L CA 0.377 55.077 54.840 -0.234 0.000 0.833 66 L CB 0.603 42.489 42.059 -0.287 0.000 1.170 66 L HN 0.833 nan 8.230 nan 0.000 0.442 67 L N 2.856 123.983 121.223 -0.160 0.000 2.202 67 L HA 0.305 4.642 4.340 -0.005 0.000 0.205 67 L C 0.138 176.968 176.870 -0.066 0.000 1.083 67 L CA 0.365 55.165 54.840 -0.067 0.000 0.790 67 L CB -0.046 42.010 42.059 -0.005 0.000 0.942 67 L HN 0.640 nan 8.230 nan 0.000 0.452 68 D N -1.984 118.348 120.400 -0.113 0.000 2.653 68 D HA 0.367 5.004 4.640 -0.005 0.000 0.258 68 D C -1.537 174.694 176.300 -0.115 0.000 1.252 68 D CA -0.207 53.754 54.000 -0.066 0.000 0.777 68 D CB 2.706 43.511 40.800 0.008 0.000 1.339 68 D HN -0.346 nan 8.370 nan 0.000 0.422 69 V N 2.378 122.253 119.914 -0.064 0.000 2.483 69 V HA 0.516 4.633 4.120 -0.005 0.000 0.297 69 V C -0.105 175.965 176.094 -0.039 0.000 1.027 69 V CA -0.586 61.652 62.300 -0.104 0.000 0.855 69 V CB 1.516 33.260 31.823 -0.132 0.000 0.995 69 V HN 0.426 nan 8.190 nan 0.000 0.424 70 I N 4.904 125.455 120.570 -0.032 0.000 2.355 70 I HA 0.416 4.583 4.170 -0.005 0.000 0.288 70 I C 0.078 176.225 176.117 0.050 0.000 0.999 70 I CA -0.397 60.941 61.300 0.064 0.000 1.163 70 I CB 0.793 38.839 38.000 0.075 0.000 1.316 70 I HN 0.579 nan 8.210 nan 0.000 0.454 71 H N 4.495 123.609 119.070 0.073 0.000 2.525 71 H HA 0.472 5.025 4.556 -0.005 0.000 0.339 71 H C 0.092 175.468 175.328 0.080 0.000 1.109 71 H CA -0.142 55.945 56.048 0.065 0.000 1.352 71 H CB 1.823 31.605 29.762 0.033 0.000 1.461 71 H HN 0.591 nan 8.280 nan 0.000 0.533 72 T N -1.920 112.747 114.554 0.189 0.000 2.804 72 T HA 0.104 4.452 4.350 -0.005 0.000 0.290 72 T C 1.047 175.814 174.700 0.111 0.000 1.099 72 T CA -0.972 61.213 62.100 0.142 0.000 1.011 72 T CB 2.232 71.185 68.868 0.143 0.000 1.291 72 T HN 0.651 nan 8.240 nan 0.000 0.523 73 E N 0.262 120.511 120.200 0.080 0.000 2.118 73 E HA -0.172 4.175 4.350 -0.005 0.000 0.195 73 E C 1.257 177.889 176.600 0.053 0.000 0.992 73 E CA 1.899 58.335 56.400 0.060 0.000 0.804 73 E CB -0.115 29.612 29.700 0.045 0.000 0.741 73 E HN 0.711 nan 8.360 nan 0.000 0.458 74 N N -1.253 117.479 118.700 0.053 0.000 2.257 74 N HA 0.097 4.834 4.740 -0.005 0.000 0.200 74 N C -0.633 174.887 175.510 0.017 0.000 1.163 74 N CA -0.056 53.015 53.050 0.036 0.000 0.891 74 N CB 0.848 39.357 38.487 0.038 0.000 1.067 74 N HN -0.148 nan 8.380 nan 0.000 0.497 75 K N 0.652 121.065 120.400 0.022 0.000 2.385 75 K HA 0.441 4.758 4.320 -0.005 0.000 0.248 75 K C -1.651 174.907 176.600 -0.070 0.000 0.955 75 K CA -0.916 55.335 56.287 -0.060 0.000 0.816 75 K CB 2.621 35.056 32.500 -0.108 0.000 1.250 75 K HN -0.190 nan 8.250 nan 0.000 0.434 76 L N 2.373 123.484 121.223 -0.186 0.000 2.333 76 L HA 0.400 4.738 4.340 -0.005 0.000 0.280 76 L C -1.640 175.074 176.870 -0.260 0.000 1.004 76 L CA -0.441 54.291 54.840 -0.180 0.000 0.820 76 L CB 0.815 42.762 42.059 -0.186 0.000 1.247 76 L HN 0.479 nan 8.230 nan 0.000 0.416 77 Y N 5.114 125.350 120.300 -0.106 0.000 2.331 77 Y HA 0.511 5.058 4.550 -0.004 0.000 0.338 77 Y C -0.246 175.570 175.900 -0.140 0.000 0.976 77 Y CA -0.679 57.367 58.100 -0.089 0.000 1.137 77 Y CB 1.272 39.676 38.460 -0.094 0.000 1.172 77 Y HN 0.315 nan 8.280 nan 0.000 0.478 78 L N 4.766 125.985 121.223 -0.007 0.000 2.292 78 L HA 0.503 4.840 4.340 -0.005 0.000 0.284 78 L C -0.586 176.169 176.870 -0.191 0.000 1.065 78 L CA -1.051 53.687 54.840 -0.170 0.000 0.806 78 L CB 0.934 42.871 42.059 -0.203 0.000 1.175 78 L HN 0.300 nan 8.230 nan 0.000 0.431 79 V N 3.834 123.559 119.914 -0.316 0.000 2.328 79 V HA 0.391 4.508 4.120 -0.005 0.000 0.278 79 V C -0.242 175.674 176.094 -0.298 0.000 1.021 79 V CA -0.266 61.898 62.300 -0.227 0.000 0.838 79 V CB 0.963 32.683 31.823 -0.171 0.000 0.999 79 V HN 0.393 nan 8.190 nan 0.000 0.447 80 F N 2.344 122.302 119.950 0.013 0.000 2.507 80 F HA 0.469 4.994 4.527 -0.004 0.000 0.327 80 F C 0.864 176.704 175.800 0.066 0.000 1.068 80 F CA -1.032 56.988 58.000 0.033 0.000 0.965 80 F CB 1.286 40.307 39.000 0.035 0.000 1.192 80 F HN 0.623 nan 8.300 nan 0.000 0.476 81 E N 1.284 121.641 120.200 0.262 0.000 2.413 81 E HA 0.031 4.378 4.350 -0.005 0.000 0.263 81 E C -1.105 175.635 176.600 0.234 0.000 1.015 81 E CA -0.313 56.209 56.400 0.203 0.000 0.916 81 E CB 0.595 30.374 29.700 0.130 0.000 0.947 81 E HN 0.479 nan 8.360 nan 0.000 0.440 82 F N 3.486 123.493 119.950 0.094 0.000 2.410 82 F HA 0.376 4.900 4.527 -0.005 0.000 0.348 82 F C -1.185 174.650 175.800 0.059 0.000 1.106 82 F CA -0.603 57.443 58.000 0.077 0.000 1.163 82 F CB 0.523 39.571 39.000 0.080 0.000 1.129 82 F HN 0.400 nan 8.300 nan 0.000 0.516 83 L N 6.110 126.886 121.223 -0.745 0.000 2.342 83 L HA 0.276 4.613 4.340 -0.005 0.000 0.271 83 L C 1.444 177.788 176.870 -0.877 0.000 1.008 83 L CA -0.612 53.875 54.840 -0.588 0.000 0.818 83 L CB 1.533 43.412 42.059 -0.300 0.000 1.296 83 L HN 0.692 nan 8.230 nan 0.000 0.427 84 H N 1.823 120.596 119.070 -0.496 0.000 2.265 84 H HA -0.137 4.416 4.556 -0.005 0.000 0.295 84 H C -0.118 175.075 175.328 -0.225 0.000 1.084 84 H CA 2.174 58.054 56.048 -0.281 0.000 1.261 84 H CB 0.617 30.327 29.762 -0.086 0.000 1.360 84 H HN 0.715 nan 8.280 nan 0.000 0.487 85 Q N 0.449 120.057 119.800 -0.320 0.000 2.782 85 Q HA 0.201 4.538 4.340 -0.005 0.000 0.308 85 Q C -1.741 174.151 176.000 -0.181 0.000 0.883 85 Q CA -0.775 54.856 55.803 -0.287 0.000 0.755 85 Q CB 1.388 29.938 28.738 -0.314 0.000 1.454 85 Q HN 0.279 nan 8.270 nan 0.000 0.452 86 D N -0.017 120.306 120.400 -0.128 0.000 2.348 86 D HA 0.239 4.876 4.640 -0.005 0.000 0.249 86 D C 0.622 176.900 176.300 -0.036 0.000 1.110 86 D CA -0.812 53.126 54.000 -0.104 0.000 0.967 86 D CB 1.032 41.777 40.800 -0.092 0.000 1.139 86 D HN 0.483 nan 8.370 nan 0.000 0.466 87 L N 0.405 121.600 121.223 -0.047 0.000 2.141 87 L HA -0.069 4.268 4.340 -0.005 0.000 0.209 87 L C 1.926 178.876 176.870 0.133 0.000 1.094 87 L CA 1.750 56.616 54.840 0.043 0.000 0.763 87 L CB -0.805 41.241 42.059 -0.022 0.000 0.908 87 L HN 0.528 nan 8.230 nan 0.000 0.437 88 K N 0.215 120.651 120.400 0.060 0.000 2.026 88 K HA -0.173 4.144 4.320 -0.005 0.000 0.208 88 K C 2.029 178.679 176.600 0.083 0.000 1.048 88 K CA 1.755 58.084 56.287 0.070 0.000 0.929 88 K CB -0.165 32.354 32.500 0.032 0.000 0.713 88 K HN 0.322 nan 8.250 nan 0.000 0.439 89 K N -0.974 119.471 120.400 0.074 0.000 2.217 89 K HA -0.085 4.232 4.320 -0.005 0.000 0.202 89 K C 2.018 178.699 176.600 0.134 0.000 1.051 89 K CA 1.079 57.409 56.287 0.073 0.000 0.952 89 K CB -0.228 32.293 32.500 0.035 0.000 0.736 89 K HN 0.134 nan 8.250 nan 0.000 0.453 90 F N 1.719 121.689 119.950 0.034 0.000 2.146 90 F HA -0.094 4.430 4.527 -0.005 0.000 0.298 90 F C 2.043 177.894 175.800 0.085 0.000 1.096 90 F CA 1.293 59.341 58.000 0.079 0.000 1.275 90 F CB -0.085 38.985 39.000 0.116 0.000 1.008 90 F HN -0.110 nan 8.300 nan 0.000 0.480 91 M N -0.005 119.636 119.600 0.067 0.000 2.086 91 M HA -0.229 4.248 4.480 -0.005 0.000 0.261 91 M C 1.845 178.100 176.300 -0.075 0.000 1.067 91 M CA 1.907 57.187 55.300 -0.033 0.000 1.116 91 M CB -0.634 32.012 32.600 0.077 0.000 1.348 91 M HN 0.014 nan 8.290 nan 0.000 0.407 92 D N 0.615 121.006 120.400 -0.016 0.000 2.123 92 D HA -0.135 4.502 4.640 -0.005 0.000 0.196 92 D C 1.917 178.185 176.300 -0.054 0.000 0.992 92 D CA 1.734 55.722 54.000 -0.019 0.000 0.833 92 D CB -0.260 40.547 40.800 0.012 0.000 0.954 92 D HN 0.375 nan 8.370 nan 0.000 0.455 93 A N 0.202 122.978 122.820 -0.073 0.000 2.067 93 A HA -0.063 4.254 4.320 -0.005 0.000 0.219 93 A C 2.095 179.585 177.584 -0.156 0.000 1.158 93 A CA 1.132 53.121 52.037 -0.081 0.000 0.661 93 A CB -0.040 18.942 19.000 -0.030 0.000 0.801 93 A HN 0.129 nan 8.150 nan 0.000 0.452 94 S N -0.546 115.002 115.700 -0.255 0.000 2.572 94 S HA 0.409 4.876 4.470 -0.005 0.000 0.228 94 S C 1.779 176.285 174.600 -0.157 0.000 0.963 94 S CA 0.307 58.344 58.200 -0.271 0.000 0.939 94 S CB 0.232 63.156 63.200 -0.459 0.000 0.804 94 S HN 0.716 nan 8.310 nan 0.000 0.480 95 A N 2.213 124.968 122.820 -0.108 0.000 1.892 95 A HA -0.110 4.207 4.320 -0.005 0.000 0.218 95 A C 1.919 179.465 177.584 -0.064 0.000 1.188 95 A CA 1.449 53.444 52.037 -0.069 0.000 0.631 95 A CB -0.622 18.352 19.000 -0.044 0.000 0.822 95 A HN 0.512 nan 8.150 nan 0.000 0.447 96 L N -0.883 120.301 121.223 -0.064 0.000 2.102 96 L HA -0.075 4.262 4.340 -0.005 0.000 0.202 96 L C 2.956 179.786 176.870 -0.066 0.000 1.076 96 L CA 1.672 56.478 54.840 -0.056 0.000 0.761 96 L CB -1.042 40.989 42.059 -0.045 0.000 0.921 96 L HN 0.624 nan 8.230 nan 0.000 0.444 97 T N -2.386 112.116 114.554 -0.086 0.000 2.985 97 T HA 0.247 4.594 4.350 -0.005 0.000 0.266 97 T C 1.103 175.744 174.700 -0.100 0.000 1.076 97 T CA 0.469 62.510 62.100 -0.098 0.000 1.135 97 T CB -0.232 68.559 68.868 -0.130 0.000 0.890 97 T HN 0.508 nan 8.240 nan 0.000 0.480 98 G N 0.830 109.567 108.800 -0.105 0.000 2.781 98 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.683 98 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.683 98 G C -0.775 174.070 174.900 -0.093 0.000 1.390 98 G CA -0.494 44.556 45.100 -0.084 0.000 0.850 98 G HN 0.663 nan 8.290 nan 0.000 0.557 99 I N 1.946 122.494 120.570 -0.037 0.000 2.362 99 I HA 0.303 4.470 4.170 -0.005 0.000 0.289 99 I C -1.865 174.287 176.117 0.059 0.000 0.994 99 I CA -2.006 59.311 61.300 0.028 0.000 1.158 99 I CB 1.961 40.029 38.000 0.113 0.000 1.315 99 I HN 0.243 nan 8.210 nan 0.000 0.451 100 P HA -0.036 nan 4.420 nan 0.000 0.263 100 P C 0.795 178.135 177.300 0.067 0.000 1.175 100 P CA 0.085 63.223 63.100 0.062 0.000 0.761 100 P CB 0.827 32.584 31.700 0.096 0.000 0.794 101 L N 5.774 127.035 121.223 0.063 0.000 2.083 101 L HA -0.095 4.242 4.340 -0.005 0.000 0.209 101 L C -0.815 176.090 176.870 0.058 0.000 1.083 101 L CA 1.850 56.745 54.840 0.091 0.000 0.752 101 L CB -1.097 41.017 42.059 0.092 0.000 0.899 101 L HN 0.422 nan 8.230 nan 0.000 0.433 102 P HA -0.158 nan 4.420 nan 0.000 0.221 102 P C 1.544 178.810 177.300 -0.057 0.000 1.150 102 P CA 0.939 64.017 63.100 -0.037 0.000 0.800 102 P CB 0.085 31.763 31.700 -0.037 0.000 0.787 103 L N -0.740 120.441 121.223 -0.070 0.000 2.072 103 L HA -0.035 4.302 4.340 -0.005 0.000 0.205 103 L C 2.140 178.868 176.870 -0.237 0.000 1.079 103 L CA 1.517 56.217 54.840 -0.233 0.000 0.752 103 L CB -1.076 40.852 42.059 -0.218 0.000 0.906 103 L HN -0.155 nan 8.230 nan 0.000 0.436 104 I N -0.322 120.250 120.570 0.002 0.000 2.151 104 I HA -0.364 3.803 4.170 -0.005 0.000 0.243 104 I C 2.542 178.796 176.117 0.229 0.000 1.080 104 I CA 1.787 63.195 61.300 0.179 0.000 1.339 104 I CB -0.501 37.673 38.000 0.289 0.000 1.039 104 I HN 0.334 nan 8.210 nan 0.000 0.409 105 K N 0.579 121.083 120.400 0.173 0.000 2.057 105 K HA -0.184 4.133 4.320 -0.005 0.000 0.206 105 K C 2.394 179.138 176.600 0.240 0.000 1.050 105 K CA 1.630 58.028 56.287 0.184 0.000 0.935 105 K CB -0.061 32.340 32.500 -0.165 0.000 0.715 105 K HN 0.129 nan 8.250 nan 0.000 0.439 106 S N -0.308 115.456 115.700 0.106 0.000 2.353 106 S HA -0.175 4.292 4.470 -0.005 0.000 0.222 106 S C 1.932 176.706 174.600 0.289 0.000 1.035 106 S CA 1.111 59.397 58.200 0.143 0.000 1.025 106 S CB -0.420 62.790 63.200 0.016 0.000 0.902 106 S HN 0.379 nan 8.310 nan 0.000 0.440 107 Y N 1.229 121.602 120.300 0.121 0.000 2.128 107 Y HA -0.056 4.491 4.550 -0.005 0.000 0.284 107 Y C 2.398 178.349 175.900 0.085 0.000 1.154 107 Y CA 0.825 58.975 58.100 0.084 0.000 1.149 107 Y CB -1.383 37.127 38.460 0.083 0.000 0.976 107 Y HN 0.322 nan 8.280 nan 0.000 0.505 108 L N -0.818 120.588 121.223 0.306 0.000 2.083 108 L HA -0.202 4.135 4.340 -0.005 0.000 0.209 108 L C 2.192 179.138 176.870 0.126 0.000 1.083 108 L CA 1.458 56.414 54.840 0.194 0.000 0.752 108 L CB -1.180 40.958 42.059 0.131 0.000 0.899 108 L HN 0.119 nan 8.230 nan 0.000 0.433 109 F N 0.234 120.148 119.950 -0.060 0.000 2.113 109 F HA -0.212 4.313 4.527 -0.005 0.000 0.297 109 F C 2.491 178.158 175.800 -0.223 0.000 1.103 109 F CA 1.930 59.663 58.000 -0.445 0.000 1.248 109 F CB -0.380 38.393 39.000 -0.378 0.000 0.999 109 F HN 0.217 nan 8.300 nan 0.000 0.475 110 Q N 0.033 119.804 119.800 -0.048 0.000 2.119 110 Q HA -0.173 4.165 4.340 -0.005 0.000 0.201 110 Q C 2.375 178.296 176.000 -0.132 0.000 0.972 110 Q CA 1.756 57.498 55.803 -0.102 0.000 0.847 110 Q CB -0.328 28.429 28.738 0.031 0.000 0.903 110 Q HN 0.456 nan 8.270 nan 0.000 0.433 111 L N 0.264 121.432 121.223 -0.091 0.000 2.046 111 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 111 L C 2.254 179.035 176.870 -0.150 0.000 1.077 111 L CA 0.961 55.735 54.840 -0.110 0.000 0.747 111 L CB -0.316 41.700 42.059 -0.072 0.000 0.896 111 L HN 0.271 nan 8.230 nan 0.000 0.432 112 L N -1.010 120.107 121.223 -0.178 0.000 2.141 112 L HA -0.202 4.135 4.340 -0.005 0.000 0.209 112 L C 2.669 179.397 176.870 -0.236 0.000 1.094 112 L CA 1.075 55.801 54.840 -0.190 0.000 0.763 112 L CB -0.318 41.620 42.059 -0.201 0.000 0.908 112 L HN 0.331 nan 8.230 nan 0.000 0.437 113 Q N -0.504 119.104 119.800 -0.321 0.000 2.046 113 Q HA -0.136 4.201 4.340 -0.005 0.000 0.200 113 Q C 2.302 178.115 176.000 -0.310 0.000 0.975 113 Q CA 1.416 57.054 55.803 -0.274 0.000 0.836 113 Q CB -0.381 28.197 28.738 -0.267 0.000 0.896 113 Q HN 0.593 nan 8.270 nan 0.000 0.428 114 G N 1.164 109.774 108.800 -0.316 0.000 2.446 114 G HA2 -0.278 3.680 3.960 -0.005 0.000 0.217 114 G HA3 -0.278 3.680 3.960 -0.005 0.000 0.217 114 G C 1.360 176.130 174.900 -0.216 0.000 1.168 114 G CA 0.751 45.625 45.100 -0.377 0.000 0.771 114 G HN 0.227 nan 8.290 nan 0.000 0.551 115 L N 1.279 122.384 121.223 -0.197 0.000 2.056 115 L HA 0.206 4.543 4.340 -0.005 0.000 0.207 115 L C 3.100 179.784 176.870 -0.310 0.000 1.078 115 L CA 2.039 56.722 54.840 -0.261 0.000 0.749 115 L CB -0.727 41.169 42.059 -0.272 0.000 0.901 115 L HN 0.243 nan 8.230 nan 0.000 0.433 116 A N -1.303 121.419 122.820 -0.164 0.000 1.972 116 A HA -0.258 4.059 4.320 -0.005 0.000 0.219 116 A C 2.260 179.876 177.584 0.052 0.000 1.169 116 A CA 1.721 53.737 52.037 -0.036 0.000 0.635 116 A CB -1.092 17.907 19.000 -0.002 0.000 0.810 116 A HN 0.511 nan 8.150 nan 0.000 0.446 117 F N 0.297 120.171 119.950 -0.128 0.000 2.102 117 F HA -0.242 4.282 4.527 -0.005 0.000 0.298 117 F C 2.533 178.390 175.800 0.094 0.000 1.105 117 F CA 1.766 59.741 58.000 -0.042 0.000 1.239 117 F CB -0.524 38.281 39.000 -0.326 0.000 0.991 117 F HN 0.314 nan 8.300 nan 0.000 0.474 118 C N -0.077 119.334 119.300 0.185 0.000 2.413 118 C HA -0.244 4.213 4.460 -0.005 0.000 0.276 118 C C 2.674 177.844 174.990 0.299 0.000 1.236 118 C CA 1.720 60.873 59.018 0.226 0.000 1.735 118 C CB -1.779 26.107 27.740 0.243 0.000 2.031 118 C HN 0.544 nan 8.230 nan 0.000 0.474 119 H N -0.397 118.800 119.070 0.211 0.000 2.389 119 H HA -0.104 4.449 4.556 -0.005 0.000 0.299 119 H C 2.414 177.836 175.328 0.155 0.000 1.081 119 H CA 1.201 57.408 56.048 0.265 0.000 1.345 119 H CB -0.063 29.824 29.762 0.207 0.000 1.393 119 H HN 0.383 nan 8.280 nan 0.000 0.520 120 S N -0.078 115.717 115.700 0.158 0.000 2.474 120 S HA -0.109 4.358 4.470 -0.005 0.000 0.235 120 S C 0.607 175.024 174.600 -0.305 0.000 0.997 120 S CA 0.909 59.070 58.200 -0.065 0.000 0.949 120 S CB -0.072 63.051 63.200 -0.127 0.000 0.766 120 S HN 0.507 nan 8.310 nan 0.000 0.517 121 H N 0.444 119.397 119.070 -0.194 0.000 2.469 121 H HA 0.286 4.839 4.556 -0.005 0.000 0.286 121 H C 0.401 175.605 175.328 -0.207 0.000 1.106 121 H CA -0.315 55.597 56.048 -0.228 0.000 1.055 121 H CB 0.008 29.593 29.762 -0.295 0.000 1.618 121 H HN 0.240 nan 8.280 nan 0.000 0.559 122 R N -1.616 118.737 120.500 -0.245 0.000 3.502 122 R HA -0.154 4.183 4.340 -0.005 0.000 0.266 122 R C -1.516 174.507 176.300 -0.462 0.000 1.077 122 R CA 0.602 56.180 56.100 -0.870 0.000 0.718 122 R CB -3.226 26.525 30.300 -0.916 0.000 1.120 122 R HN 0.121 nan 8.270 nan 0.000 0.457 123 V N 1.345 121.362 119.914 0.171 0.000 2.409 123 V HA 0.430 4.547 4.120 -0.005 0.000 0.291 123 V C 0.620 177.075 176.094 0.602 0.000 1.020 123 V CA -0.839 61.678 62.300 0.362 0.000 0.848 123 V CB 1.696 33.697 31.823 0.296 0.000 0.990 123 V HN 0.301 nan 8.190 nan 0.000 0.430 124 L N 4.264 125.797 121.223 0.518 0.000 2.292 124 L HA 0.426 4.763 4.340 -0.005 0.000 0.284 124 L C 1.427 178.455 176.870 0.263 0.000 1.065 124 L CA -0.508 54.551 54.840 0.365 0.000 0.806 124 L CB 1.011 43.198 42.059 0.215 0.000 1.175 124 L HN 0.752 nan 8.230 nan 0.000 0.431 125 H N 4.593 123.739 119.070 0.127 0.000 2.329 125 H HA 0.029 4.582 4.556 -0.005 0.000 0.306 125 H C 0.698 175.979 175.328 -0.079 0.000 1.062 125 H CA 1.292 57.286 56.048 -0.090 0.000 1.364 125 H CB 0.550 30.169 29.762 -0.238 0.000 1.409 125 H HN 0.606 nan 8.280 nan 0.000 0.519 126 R N -0.159 120.439 120.500 0.164 0.000 3.989 126 R HA -0.172 4.165 4.340 -0.005 0.000 0.377 126 R C -0.672 175.670 176.300 0.069 0.000 1.158 126 R CA 1.028 57.172 56.100 0.074 0.000 1.035 126 R CB -1.636 28.682 30.300 0.030 0.000 1.557 126 R HN 0.333 nan 8.270 nan 0.000 0.551 127 D N 0.185 120.724 120.400 0.232 0.000 3.279 127 D HA 0.202 4.839 4.640 -0.005 0.000 0.336 127 D C -0.681 175.667 176.300 0.080 0.000 1.512 127 D CA -0.190 53.882 54.000 0.119 0.000 0.754 127 D CB 0.321 41.133 40.800 0.020 0.000 1.278 127 D HN 0.109 nan 8.370 nan 0.000 0.553 128 L N 2.053 123.248 121.223 -0.046 0.000 2.369 128 L HA 0.343 4.680 4.340 -0.005 0.000 0.279 128 L C 0.503 177.172 176.870 -0.337 0.000 1.108 128 L CA 0.293 54.966 54.840 -0.279 0.000 0.852 128 L CB 0.360 42.254 42.059 -0.275 0.000 1.169 128 L HN 0.087 nan 8.230 nan 0.000 0.452 129 K N 2.512 122.655 120.400 -0.428 0.000 2.579 129 K HA 0.458 4.775 4.320 -0.005 0.000 0.284 129 K C -2.791 173.568 176.600 -0.401 0.000 0.990 129 K CA -1.613 54.239 56.287 -0.725 0.000 0.880 129 K CB 1.600 33.654 32.500 -0.743 0.000 1.488 129 K HN -0.124 nan 8.250 nan 0.000 0.425 130 P HA -0.161 nan 4.420 nan 0.000 0.218 130 P C 0.662 177.895 177.300 -0.112 0.000 1.148 130 P CA 1.305 64.328 63.100 -0.129 0.000 0.822 130 P CB 0.170 31.865 31.700 -0.008 0.000 0.784 131 Q N -1.226 118.502 119.800 -0.121 0.000 2.369 131 Q HA -0.039 4.298 4.340 -0.005 0.000 0.206 131 Q C 1.066 176.995 176.000 -0.118 0.000 0.963 131 Q CA 0.952 56.696 55.803 -0.098 0.000 0.894 131 Q CB -0.621 28.065 28.738 -0.088 0.000 0.965 131 Q HN 0.252 nan 8.270 nan 0.000 0.475 132 N N -0.542 118.072 118.700 -0.144 0.000 2.235 132 N HA 0.166 4.903 4.740 -0.005 0.000 0.209 132 N C -0.878 174.538 175.510 -0.156 0.000 1.122 132 N CA 0.170 53.139 53.050 -0.135 0.000 0.845 132 N CB 0.695 39.116 38.487 -0.111 0.000 1.004 132 N HN 0.175 nan 8.380 nan 0.000 0.499 133 L N 1.158 122.282 121.223 -0.166 0.000 2.333 133 L HA 0.516 4.853 4.340 -0.005 0.000 0.280 133 L C -0.519 176.240 176.870 -0.186 0.000 1.004 133 L CA -0.601 54.130 54.840 -0.181 0.000 0.820 133 L CB 1.823 43.765 42.059 -0.196 0.000 1.247 133 L HN -0.248 nan 8.230 nan 0.000 0.416 134 L N 5.067 126.176 121.223 -0.191 0.000 2.329 134 L HA 0.658 4.996 4.340 -0.005 0.000 0.279 134 L C -0.240 176.489 176.870 -0.235 0.000 1.014 134 L CA -0.735 53.983 54.840 -0.204 0.000 0.814 134 L CB 1.979 43.921 42.059 -0.195 0.000 1.257 134 L HN 0.552 nan 8.230 nan 0.000 0.424 135 I N -0.293 120.136 120.570 -0.236 0.000 2.603 135 I HA 0.624 4.791 4.170 -0.005 0.000 0.300 135 I C -0.802 175.240 176.117 -0.125 0.000 1.017 135 I CA -0.712 60.443 61.300 -0.242 0.000 1.098 135 I CB 2.018 39.814 38.000 -0.339 0.000 1.279 135 I HN 0.610 nan 8.210 nan 0.000 0.437 136 N N 1.377 120.025 118.700 -0.088 0.000 2.563 136 N HA 0.314 5.052 4.740 -0.005 0.000 0.288 136 N C 0.668 176.148 175.510 -0.050 0.000 1.246 136 N CA -0.199 52.828 53.050 -0.039 0.000 0.946 136 N CB 0.516 38.981 38.487 -0.036 0.000 1.213 136 N HN 0.748 nan 8.380 nan 0.000 0.578 137 T N -3.756 110.750 114.554 -0.081 0.000 3.113 137 T HA 0.045 4.392 4.350 -0.005 0.000 0.263 137 T C 0.483 175.139 174.700 -0.074 0.000 1.143 137 T CA 0.832 62.860 62.100 -0.121 0.000 1.090 137 T CB -0.419 68.356 68.868 -0.156 0.000 0.922 137 T HN 0.637 nan 8.240 nan 0.000 0.521 138 E N 0.488 120.662 120.200 -0.044 0.000 2.476 138 E HA 0.379 4.726 4.350 -0.005 0.000 0.196 138 E C 1.319 177.911 176.600 -0.014 0.000 1.029 138 E CA 0.049 56.431 56.400 -0.031 0.000 0.896 138 E CB 0.284 29.972 29.700 -0.021 0.000 1.012 138 E HN 0.631 nan 8.360 nan 0.000 0.475 139 G N 1.216 110.021 108.800 0.008 0.000 2.176 139 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.232 139 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.232 139 G C 0.324 175.316 174.900 0.153 0.000 0.986 139 G CA -0.049 45.093 45.100 0.071 0.000 0.643 139 G HN 0.426 nan 8.290 nan 0.000 0.522 140 A N -0.298 122.562 122.820 0.067 0.000 2.302 140 A HA 0.860 5.177 4.320 -0.005 0.000 0.285 140 A C 0.040 177.590 177.584 -0.057 0.000 1.105 140 A CA 0.033 52.090 52.037 0.033 0.000 0.816 140 A CB 1.010 20.003 19.000 -0.012 0.000 1.067 140 A HN 1.335 nan 8.150 nan 0.000 0.489 141 I N 0.053 120.554 120.570 -0.115 0.000 2.730 141 I HA 0.559 4.726 4.170 -0.005 0.000 0.298 141 I C -1.035 174.988 176.117 -0.157 0.000 1.089 141 I CA -0.690 60.447 61.300 -0.271 0.000 1.041 141 I CB 1.947 39.616 38.000 -0.552 0.000 1.235 141 I HN 0.711 nan 8.210 nan 0.000 0.423 142 K N 6.985 127.292 120.400 -0.155 0.000 2.464 142 K HA 0.524 4.841 4.320 -0.005 0.000 0.253 142 K C -1.407 175.146 176.600 -0.078 0.000 0.933 142 K CA -0.806 55.430 56.287 -0.084 0.000 0.801 142 K CB 2.542 35.011 32.500 -0.051 0.000 1.271 142 K HN 0.495 nan 8.250 nan 0.000 0.430 143 L N 2.163 123.372 121.223 -0.022 0.000 2.453 143 L HA 0.382 4.719 4.340 -0.005 0.000 0.272 143 L C 0.317 177.293 176.870 0.176 0.000 1.182 143 L CA 0.059 54.898 54.840 -0.002 0.000 0.858 143 L CB 0.593 42.681 42.059 0.049 0.000 1.120 143 L HN 0.814 nan 8.230 nan 0.000 0.474 144 A N 1.766 124.649 122.820 0.104 0.000 2.525 144 A HA 0.509 4.826 4.320 -0.005 0.000 0.291 144 A C -0.525 177.155 177.584 0.160 0.000 1.268 144 A CA -0.395 51.748 52.037 0.176 0.000 0.712 144 A CB 0.991 19.964 19.000 -0.044 0.000 1.320 144 A HN 0.705 nan 8.150 nan 0.000 0.456 145 D N -1.552 118.893 120.400 0.075 0.000 3.038 145 D HA -0.152 4.485 4.640 -0.005 0.000 0.229 145 D C -0.639 175.632 176.300 -0.050 0.000 1.182 145 D CA 0.605 54.614 54.000 0.015 0.000 0.852 145 D CB -1.146 39.627 40.800 -0.045 0.000 0.932 145 D HN 0.419 nan 8.370 nan 0.000 0.406 146 F N -0.138 119.759 119.950 -0.088 0.000 2.676 146 F HA 0.301 4.826 4.527 -0.004 0.000 0.300 146 F C 2.306 178.024 175.800 -0.137 0.000 1.160 146 F CA 0.396 58.285 58.000 -0.184 0.000 1.401 146 F CB 0.258 39.223 39.000 -0.059 0.000 1.037 146 F HN 0.330 nan 8.300 nan 0.000 0.522 147 G N -0.229 108.576 108.800 0.009 0.000 2.448 147 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.219 147 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.219 147 G C 1.503 176.391 174.900 -0.020 0.000 1.127 147 G CA 0.477 45.587 45.100 0.016 0.000 0.766 147 G HN 0.408 nan 8.290 nan 0.000 0.552 148 L N 0.390 121.555 121.223 -0.097 0.000 2.640 148 L HA 0.382 4.719 4.340 -0.005 0.000 0.230 148 L C 1.668 178.480 176.870 -0.097 0.000 1.123 148 L CA -0.459 54.331 54.840 -0.084 0.000 0.900 148 L CB 0.089 42.091 42.059 -0.095 0.000 1.146 148 L HN 0.222 nan 8.230 nan 0.000 0.484 149 A N 1.016 123.759 122.820 -0.128 0.000 2.386 149 A HA 0.384 4.701 4.320 -0.005 0.000 0.246 149 A C 0.222 177.819 177.584 0.021 0.000 1.089 149 A CA 0.128 52.134 52.037 -0.053 0.000 0.790 149 A CB 0.432 19.476 19.000 0.073 0.000 1.042 149 A HN 0.342 nan 8.150 nan 0.000 0.497 150 R N 0.240 120.768 120.500 0.046 0.000 2.651 150 R HA 0.553 4.890 4.340 -0.005 0.000 0.278 150 R C -0.826 175.499 176.300 0.042 0.000 1.010 150 R CA -0.342 55.754 56.100 -0.008 0.000 0.896 150 R CB 1.766 31.980 30.300 -0.142 0.000 1.211 150 R HN 0.999 nan 8.270 nan 0.000 0.456 151 A N 4.442 127.260 122.820 -0.004 0.000 2.409 151 A HA 0.398 4.715 4.320 -0.005 0.000 0.267 151 A C -0.387 177.172 177.584 -0.042 0.000 1.127 151 A CA -0.377 51.646 52.037 -0.025 0.000 0.795 151 A CB -0.221 18.749 19.000 -0.050 0.000 1.061 151 A HN 0.552 nan 8.150 nan 0.000 0.502 152 F N 1.536 121.443 119.950 -0.072 0.000 2.509 152 F HA 0.865 5.389 4.527 -0.005 0.000 0.334 152 F C 0.537 176.369 175.800 0.053 0.000 1.060 152 F CA -0.748 57.227 58.000 -0.041 0.000 0.997 152 F CB 0.864 39.880 39.000 0.027 0.000 1.271 152 F HN 0.625 nan 8.300 nan 0.000 0.488 153 G N -0.148 108.862 108.800 0.350 0.000 2.552 153 G HA2 0.589 4.546 3.960 -0.005 0.000 0.324 153 G HA3 0.589 4.546 3.960 -0.005 0.000 0.324 153 G C -1.884 173.167 174.900 0.251 0.000 1.217 153 G CA -1.062 44.139 45.100 0.168 0.000 0.989 153 G HN 0.670 nan 8.290 nan 0.000 0.490 154 V N 2.509 122.488 119.914 0.109 0.000 2.407 154 V HA 0.402 4.519 4.120 -0.005 0.000 0.291 154 V C -1.431 174.675 176.094 0.021 0.000 1.018 154 V CA -0.991 61.364 62.300 0.092 0.000 0.842 154 V CB 1.041 32.903 31.823 0.065 0.000 0.996 154 V HN 0.815 nan 8.190 nan 0.000 0.426 155 P HA 0.436 nan 4.420 nan 0.000 0.276 155 P C -0.282 176.978 177.300 -0.067 0.000 1.261 155 P CA -0.326 62.740 63.100 -0.056 0.000 0.800 155 P CB 1.174 32.785 31.700 -0.148 0.000 1.066 156 V N -1.134 118.708 119.914 -0.120 0.000 2.843 156 V HA 0.240 4.358 4.120 -0.005 0.000 0.305 156 V C 0.717 176.592 176.094 -0.364 0.000 1.065 156 V CA -0.468 61.752 62.300 -0.134 0.000 1.116 156 V CB -0.007 31.706 31.823 -0.183 0.000 0.968 156 V HN 0.444 nan 8.190 nan 0.000 0.487 157 R N 1.648 121.895 120.500 -0.423 0.000 2.541 157 R HA 0.400 4.737 4.340 -0.005 0.000 0.263 157 R C 0.151 176.044 176.300 -0.678 0.000 1.112 157 R CA -0.533 55.333 56.100 -0.390 0.000 1.170 157 R CB 0.944 31.118 30.300 -0.210 0.000 1.167 157 R HN 0.900 nan 8.270 nan 0.000 0.582 158 T N 1.972 116.365 114.554 -0.268 0.000 2.888 158 T HA 0.164 4.511 4.350 -0.005 0.000 0.301 158 T C -0.694 173.782 174.700 -0.374 0.000 1.001 158 T CA 0.544 62.448 62.100 -0.326 0.000 1.147 158 T CB 0.022 68.788 68.868 -0.170 0.000 0.931 158 T HN 0.198 nan 8.240 nan 0.000 0.541 162 E N 2.936 123.173 120.200 0.063 0.000 1.858 162 E HA 0.310 4.657 4.350 -0.005 0.000 0.278 162 E C -0.143 176.424 176.600 -0.054 0.000 1.172 162 E CA 0.105 56.498 56.400 -0.011 0.000 1.127 162 E CB 0.470 30.208 29.700 0.062 0.000 1.084 162 E HN 0.331 nan 8.360 nan 0.000 0.455 163 V N -2.031 117.792 119.914 -0.151 0.000 3.049 163 V HA 0.715 4.832 4.120 -0.005 0.000 0.309 163 V C -0.378 175.636 176.094 -0.133 0.000 1.148 163 V CA -1.467 60.764 62.300 -0.115 0.000 0.990 163 V CB 2.006 33.769 31.823 -0.100 0.000 1.039 163 V HN 0.141 nan 8.190 nan 0.000 0.430 164 V N 0.653 120.530 119.914 -0.061 0.000 3.436 164 V HA -0.154 3.963 4.120 -0.005 0.000 0.491 164 V C 0.519 176.628 176.094 0.024 0.000 0.682 164 V CA 0.750 63.050 62.300 -0.000 0.000 2.037 164 V CB -1.860 29.968 31.823 0.008 0.000 2.477 164 V HN 1.419 nan 8.190 nan 0.000 0.505 165 T N 6.167 120.762 114.554 0.068 0.000 2.946 165 T HA 0.157 4.504 4.350 -0.005 0.000 0.312 165 T C 1.168 175.946 174.700 0.130 0.000 1.066 165 T CA 0.468 62.612 62.100 0.073 0.000 1.138 165 T CB 0.685 69.611 68.868 0.096 0.000 1.014 165 T HN 0.992 nan 8.240 nan 0.000 0.544 166 L N 2.832 124.078 121.223 0.038 0.000 2.021 166 L HA -0.130 4.207 4.340 -0.005 0.000 0.215 166 L C 1.869 178.877 176.870 0.230 0.000 1.074 166 L CA 2.000 56.896 54.840 0.093 0.000 0.760 166 L CB -0.727 41.381 42.059 0.081 0.000 0.889 166 L HN 0.758 nan 8.230 nan 0.000 0.433 167 W N -1.169 120.096 121.300 -0.060 0.000 2.421 167 W HA -0.147 4.510 4.660 -0.005 0.000 0.270 167 W C 1.923 178.235 176.519 -0.346 0.000 1.233 167 W CA 0.765 57.945 57.345 -0.275 0.000 1.226 167 W CB -1.046 28.090 29.460 -0.540 0.000 1.121 167 W HN 0.291 nan 8.180 nan 0.000 0.579 168 Y N -1.033 119.490 120.300 0.372 0.000 2.507 168 Y HA 0.260 4.807 4.550 -0.005 0.000 0.254 168 Y C 1.210 177.328 175.900 0.363 0.000 1.171 168 Y CA -0.588 57.720 58.100 0.347 0.000 1.238 168 Y CB -0.279 38.312 38.460 0.219 0.000 1.148 168 Y HN -0.340 nan 8.280 nan 0.000 0.525 169 R N 1.711 122.390 120.500 0.298 0.000 2.308 169 R HA 0.587 4.924 4.340 -0.005 0.000 0.305 169 R C 0.082 176.249 176.300 -0.223 0.000 1.053 169 R CA -0.283 55.852 56.100 0.057 0.000 0.957 169 R CB 0.523 30.805 30.300 -0.030 0.000 1.022 169 R HN 0.203 nan 8.270 nan 0.000 0.461 170 A N 6.060 128.609 122.820 -0.452 0.000 2.425 170 A HA 0.239 4.556 4.320 -0.005 0.000 0.242 170 A C -1.739 175.410 177.584 -0.724 0.000 1.077 170 A CA -1.347 50.067 52.037 -1.038 0.000 0.781 170 A CB 0.166 18.817 19.000 -0.582 0.000 1.020 170 A HN 0.679 nan 8.150 nan 0.000 0.494 171 P HA -0.226 nan 4.420 nan 0.000 0.216 171 P C 1.341 178.511 177.300 -0.216 0.000 1.153 171 P CA 1.752 64.597 63.100 -0.425 0.000 0.858 171 P CB 0.032 31.556 31.700 -0.292 0.000 0.789 172 E N 0.032 120.124 120.200 -0.180 0.000 2.209 172 E HA -0.167 4.180 4.350 -0.005 0.000 0.196 172 E C 1.914 178.492 176.600 -0.036 0.000 0.993 172 E CA 1.287 57.654 56.400 -0.056 0.000 0.819 172 E CB -1.159 28.540 29.700 -0.001 0.000 0.745 172 E HN 0.307 nan 8.360 nan 0.000 0.477 173 I N 0.754 121.245 120.570 -0.132 0.000 2.400 173 I HA -0.164 4.003 4.170 -0.005 0.000 0.248 173 I C 2.680 178.766 176.117 -0.050 0.000 1.109 173 I CA 0.433 61.650 61.300 -0.139 0.000 1.425 173 I CB -0.206 37.592 38.000 -0.337 0.000 1.094 173 I HN -0.003 nan 8.210 nan 0.000 0.425 174 L N 0.495 121.652 121.223 -0.111 0.000 2.012 174 L HA -0.229 4.108 4.340 -0.005 0.000 0.210 174 L C 2.335 179.210 176.870 0.009 0.000 1.073 174 L CA 1.566 56.368 54.840 -0.064 0.000 0.748 174 L CB -0.467 41.498 42.059 -0.156 0.000 0.891 174 L HN 0.268 nan 8.230 nan 0.000 0.431 175 L N -0.305 120.914 121.223 -0.006 0.000 2.622 175 L HA 0.054 4.391 4.340 -0.005 0.000 0.233 175 L C 1.294 178.189 176.870 0.041 0.000 1.156 175 L CA 0.461 55.314 54.840 0.022 0.000 0.866 175 L CB -0.755 41.322 42.059 0.030 0.000 0.980 175 L HN 0.512 nan 8.230 nan 0.000 0.448 176 G N -0.173 108.686 108.800 0.100 0.000 2.246 176 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.273 176 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.273 176 G C 0.284 175.217 174.900 0.055 0.000 1.055 176 G CA -0.045 45.119 45.100 0.107 0.000 0.851 176 G HN 0.331 nan 8.290 nan 0.000 0.500 177 C N -0.390 118.950 119.300 0.067 0.000 2.703 177 C HA 0.223 4.681 4.460 -0.005 0.000 0.411 177 C C 2.309 177.293 174.990 -0.011 0.000 1.290 177 C CA 0.590 59.623 59.018 0.026 0.000 2.054 177 C CB 1.029 28.801 27.740 0.054 0.000 2.732 177 C HN 0.731 nan 8.230 nan 0.000 0.650 178 K N 0.496 120.804 120.400 -0.154 0.000 2.063 178 K HA -0.122 4.195 4.320 -0.005 0.000 0.208 178 K C -0.344 175.989 176.600 -0.445 0.000 1.048 178 K CA 1.653 57.708 56.287 -0.386 0.000 0.928 178 K CB 0.009 32.108 32.500 -0.668 0.000 0.713 178 K HN 0.710 nan 8.250 nan 0.000 0.442 179 Y N -0.742 119.526 120.300 -0.054 0.000 2.485 179 Y HA 0.319 4.866 4.550 -0.005 0.000 0.345 179 Y C -0.545 175.344 175.900 -0.019 0.000 0.998 179 Y CA -1.431 56.585 58.100 -0.140 0.000 1.059 179 Y CB 1.513 39.888 38.460 -0.142 0.000 1.234 179 Y HN 0.015 nan 8.280 nan 0.000 0.461 180 Y N -1.379 118.988 120.300 0.111 0.000 2.615 180 Y HA 0.862 5.409 4.550 -0.005 0.000 0.341 180 Y C -0.655 175.246 175.900 0.002 0.000 1.089 180 Y CA -1.271 56.857 58.100 0.047 0.000 1.049 180 Y CB 1.735 40.217 38.460 0.036 0.000 1.296 180 Y HN 0.552 nan 8.280 nan 0.000 0.470 181 S N -0.851 114.965 115.700 0.195 0.000 3.144 181 S HA 0.322 4.789 4.470 -0.005 0.000 0.325 181 S C 0.828 175.355 174.600 -0.122 0.000 1.161 181 S CA -0.102 58.056 58.200 -0.071 0.000 0.920 181 S CB 0.592 63.696 63.200 -0.160 0.000 1.340 181 S HN 1.144 nan 8.310 nan 0.000 0.681 182 T N 0.583 114.910 114.554 -0.379 0.000 2.897 182 T HA -0.040 4.307 4.350 -0.005 0.000 0.271 182 T C 1.775 176.395 174.700 -0.134 0.000 1.084 182 T CA 1.601 63.382 62.100 -0.532 0.000 1.123 182 T CB -0.912 67.431 68.868 -0.875 0.000 0.865 182 T HN 0.765 nan 8.240 nan 0.000 0.496 183 A N 1.916 124.718 122.820 -0.031 0.000 1.978 183 A HA 0.028 4.345 4.320 -0.005 0.000 0.220 183 A C 2.734 180.408 177.584 0.149 0.000 1.170 183 A CA 1.841 53.930 52.037 0.086 0.000 0.636 183 A CB -1.163 17.887 19.000 0.083 0.000 0.810 183 A HN 0.863 nan 8.150 nan 0.000 0.448 184 V N -1.801 118.176 119.914 0.106 0.000 2.407 184 V HA -0.227 3.890 4.120 -0.005 0.000 0.248 184 V C 1.742 177.945 176.094 0.181 0.000 1.055 184 V CA 2.505 64.863 62.300 0.097 0.000 1.049 184 V CB -0.884 30.908 31.823 -0.052 0.000 0.662 184 V HN 0.402 nan 8.190 nan 0.000 0.455 185 D N 0.472 120.987 120.400 0.192 0.000 2.178 185 D HA -0.054 4.583 4.640 -0.005 0.000 0.202 185 D C 2.206 178.633 176.300 0.211 0.000 0.974 185 D CA 1.423 55.552 54.000 0.215 0.000 0.841 185 D CB -0.112 40.876 40.800 0.313 0.000 0.953 185 D HN 0.428 nan 8.370 nan 0.000 0.478 186 I N 0.300 121.017 120.570 0.245 0.000 2.252 186 I HA -0.213 3.954 4.170 -0.005 0.000 0.245 186 I C 2.400 178.652 176.117 0.225 0.000 1.102 186 I CA 0.682 62.108 61.300 0.211 0.000 1.385 186 I CB -0.981 37.145 38.000 0.209 0.000 1.064 186 I HN 0.281 nan 8.210 nan 0.000 0.414 187 W N 2.195 123.557 121.300 0.103 0.000 2.317 187 W HA -0.282 4.375 4.660 -0.005 0.000 0.318 187 W C 2.596 179.201 176.519 0.144 0.000 1.227 187 W CA 2.128 59.538 57.345 0.109 0.000 1.269 187 W CB -0.334 29.175 29.460 0.082 0.000 1.155 187 W HN 0.108 nan 8.180 nan 0.000 0.484 188 S N 1.296 117.216 115.700 0.366 0.000 2.359 188 S HA -0.226 4.241 4.470 -0.005 0.000 0.224 188 S C 1.970 176.660 174.600 0.150 0.000 1.035 188 S CA 1.655 60.032 58.200 0.295 0.000 1.018 188 S CB -0.909 62.421 63.200 0.218 0.000 0.876 188 S HN 0.272 nan 8.310 nan 0.000 0.448 189 L N 0.876 122.154 121.223 0.092 0.000 2.079 189 L HA -0.139 4.198 4.340 -0.005 0.000 0.210 189 L C 2.684 179.604 176.870 0.082 0.000 1.081 189 L CA 1.358 56.234 54.840 0.061 0.000 0.752 189 L CB -1.198 40.888 42.059 0.044 0.000 0.896 189 L HN 0.461 nan 8.230 nan 0.000 0.433 190 G N -0.965 107.848 108.800 0.020 0.000 2.421 190 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.216 190 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.216 190 G C 1.641 176.498 174.900 -0.071 0.000 1.171 190 G CA 0.861 45.943 45.100 -0.030 0.000 0.775 190 G HN 0.406 nan 8.290 nan 0.000 0.543 191 C N 0.380 119.605 119.300 -0.125 0.000 2.413 191 C HA -0.020 4.437 4.460 -0.005 0.000 0.276 191 C C 2.848 177.896 174.990 0.097 0.000 1.248 191 C CA 0.617 59.608 59.018 -0.046 0.000 1.742 191 C CB -0.987 26.832 27.740 0.132 0.000 2.017 191 C HN 0.474 nan 8.230 nan 0.000 0.481 192 I N -0.290 120.387 120.570 0.178 0.000 2.353 192 I HA -0.153 4.015 4.170 -0.005 0.000 0.248 192 I C 2.427 178.669 176.117 0.208 0.000 1.119 192 I CA 1.136 62.546 61.300 0.182 0.000 1.417 192 I CB -0.546 37.514 38.000 0.101 0.000 1.078 192 I HN 0.228 nan 8.210 nan 0.000 0.421 193 F N 2.408 122.365 119.950 0.011 0.000 2.043 193 F HA -0.309 4.215 4.527 -0.005 0.000 0.297 193 F C 2.506 178.284 175.800 -0.036 0.000 1.121 193 F CA 1.531 59.532 58.000 0.002 0.000 1.199 193 F CB -0.990 37.981 39.000 -0.048 0.000 0.968 193 F HN 0.059 nan 8.300 nan 0.000 0.478 194 A N -0.280 122.437 122.820 -0.170 0.000 1.940 194 A HA -0.269 4.049 4.320 -0.005 0.000 0.219 194 A C 2.287 179.767 177.584 -0.172 0.000 1.176 194 A CA 1.889 53.727 52.037 -0.331 0.000 0.631 194 A CB -1.052 17.731 19.000 -0.363 0.000 0.814 194 A HN 0.602 nan 8.150 nan 0.000 0.446 195 E N -0.875 119.295 120.200 -0.051 0.000 2.152 195 E HA -0.118 4.229 4.350 -0.005 0.000 0.192 195 E C 2.030 178.664 176.600 0.056 0.000 0.983 195 E CA 0.926 57.330 56.400 0.007 0.000 0.818 195 E CB -0.169 29.590 29.700 0.098 0.000 0.758 195 E HN 0.657 nan 8.360 nan 0.000 0.467 196 M N -0.058 119.616 119.600 0.123 0.000 2.159 196 M HA -0.159 4.318 4.480 -0.005 0.000 0.263 196 M C 2.221 178.587 176.300 0.110 0.000 1.063 196 M CA 0.954 56.360 55.300 0.175 0.000 1.110 196 M CB 0.055 32.832 32.600 0.294 0.000 1.374 196 M HN 0.097 nan 8.290 nan 0.000 0.411 197 V N 0.015 119.954 119.914 0.043 0.000 2.307 197 V HA -0.224 3.893 4.120 -0.005 0.000 0.245 197 V C 2.419 178.487 176.094 -0.044 0.000 1.045 197 V CA 2.341 64.630 62.300 -0.020 0.000 1.024 197 V CB -0.983 30.754 31.823 -0.144 0.000 0.651 197 V HN 0.639 nan 8.190 nan 0.000 0.449 198 T N -3.777 110.736 114.554 -0.069 0.000 3.022 198 T HA 0.136 4.483 4.350 -0.005 0.000 0.250 198 T C 1.079 175.747 174.700 -0.054 0.000 1.060 198 T CA 0.053 62.107 62.100 -0.076 0.000 1.013 198 T CB -0.025 68.775 68.868 -0.115 0.000 0.982 198 T HN 0.355 nan 8.240 nan 0.000 0.508 199 R N 0.747 121.230 120.500 -0.027 0.000 3.741 199 R HA -0.150 4.187 4.340 -0.005 0.000 0.292 199 R C -0.612 175.679 176.300 -0.015 0.000 1.176 199 R CA 0.821 56.915 56.100 -0.010 0.000 0.794 199 R CB -1.633 28.652 30.300 -0.026 0.000 1.213 199 R HN 0.596 nan 8.270 nan 0.000 0.494 200 R N -0.535 119.940 120.500 -0.043 0.000 2.744 200 R HA 0.677 5.014 4.340 -0.005 0.000 0.279 200 R C -0.477 175.763 176.300 -0.100 0.000 0.977 200 R CA -0.530 55.532 56.100 -0.062 0.000 0.906 200 R CB 1.560 31.799 30.300 -0.103 0.000 1.197 200 R HN 0.118 nan 8.270 nan 0.000 0.463 201 A N 2.053 124.806 122.820 -0.112 0.000 2.540 201 A HA -0.002 4.315 4.320 -0.005 0.000 0.239 201 A C 1.015 178.372 177.584 -0.378 0.000 1.061 201 A CA -0.254 51.662 52.037 -0.202 0.000 0.758 201 A CB 0.168 18.981 19.000 -0.312 0.000 0.991 201 A HN 0.763 nan 8.150 nan 0.000 0.502 202 L N 1.950 122.901 121.223 -0.452 0.000 2.027 202 L HA 0.128 4.465 4.340 -0.005 0.000 0.206 202 L C 0.160 176.462 176.870 -0.947 0.000 1.074 202 L CA 1.842 56.225 54.840 -0.762 0.000 0.745 202 L CB -0.380 41.083 42.059 -0.993 0.000 0.898 202 L HN 0.597 nan 8.230 nan 0.000 0.433 203 F N 1.088 120.842 119.950 -0.326 0.000 2.564 203 F HA 0.406 4.930 4.527 -0.005 0.000 0.361 203 F C -2.096 173.312 175.800 -0.654 0.000 1.161 203 F CA -2.523 55.279 58.000 -0.332 0.000 1.198 203 F CB 0.420 39.331 39.000 -0.148 0.000 1.424 203 F HN -0.001 nan 8.300 nan 0.000 0.517 204 P HA 0.155 nan 4.420 nan 0.000 0.219 204 P C 0.607 177.479 177.300 -0.713 0.000 1.832 204 P CA 0.139 62.275 63.100 -1.606 0.000 1.014 204 P CB 0.371 31.275 31.700 -1.326 0.000 1.939 205 G N 1.330 109.932 108.800 -0.329 0.000 2.491 205 G HA2 0.000 3.957 3.960 -0.005 0.000 0.238 205 G HA3 0.000 3.957 3.960 -0.005 0.000 0.238 205 G C 0.470 175.510 174.900 0.232 0.000 1.277 205 G CA -0.239 44.877 45.100 0.027 0.000 0.851 205 G HN 0.187 nan 8.290 nan 0.000 0.573 206 D N -0.896 119.579 120.400 0.124 0.000 2.354 206 D HA 0.110 4.747 4.640 -0.005 0.000 0.209 206 D C 1.229 177.574 176.300 0.074 0.000 1.015 206 D CA 1.046 55.122 54.000 0.126 0.000 0.867 206 D CB 0.541 41.384 40.800 0.073 0.000 0.933 206 D HN 0.499 nan 8.370 nan 0.000 0.520 207 S N -1.428 114.296 115.700 0.039 0.000 2.611 207 S HA 0.232 4.699 4.470 -0.005 0.000 0.268 207 S C 0.558 175.133 174.600 -0.042 0.000 1.156 207 S CA -0.796 57.400 58.200 -0.007 0.000 0.817 207 S CB 1.753 64.929 63.200 -0.039 0.000 1.122 207 S HN -0.166 nan 8.310 nan 0.000 0.466 208 E N -0.101 120.063 120.200 -0.059 0.000 2.077 208 E HA -0.121 4.226 4.350 -0.005 0.000 0.193 208 E C 1.680 178.173 176.600 -0.178 0.000 0.989 208 E CA 1.436 57.783 56.400 -0.088 0.000 0.800 208 E CB -0.294 29.371 29.700 -0.059 0.000 0.746 208 E HN 0.558 nan 8.360 nan 0.000 0.452 209 I N 1.937 122.369 120.570 -0.230 0.000 2.179 209 I HA -0.254 3.913 4.170 -0.005 0.000 0.242 209 I C 1.943 177.709 176.117 -0.584 0.000 1.088 209 I CA 1.737 62.771 61.300 -0.443 0.000 1.357 209 I CB -0.210 37.524 38.000 -0.444 0.000 1.051 209 I HN -0.050 nan 8.210 nan 0.000 0.409 210 D N -0.533 119.664 120.400 -0.339 0.000 2.144 210 D HA -0.274 4.363 4.640 -0.005 0.000 0.199 210 D C 2.147 178.375 176.300 -0.120 0.000 0.984 210 D CA 1.279 55.164 54.000 -0.192 0.000 0.834 210 D CB -0.113 40.643 40.800 -0.072 0.000 0.955 210 D HN 0.441 nan 8.370 nan 0.000 0.465 211 Q N -0.197 119.524 119.800 -0.131 0.000 2.079 211 Q HA -0.028 4.309 4.340 -0.005 0.000 0.200 211 Q C 2.205 178.073 176.000 -0.221 0.000 0.974 211 Q CA 1.179 56.915 55.803 -0.112 0.000 0.840 211 Q CB -0.388 28.308 28.738 -0.070 0.000 0.898 211 Q HN 0.392 nan 8.270 nan 0.000 0.430 212 L N -0.658 120.382 121.223 -0.306 0.000 2.017 212 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 212 L C 2.028 178.681 176.870 -0.362 0.000 1.073 212 L CA 0.877 55.409 54.840 -0.513 0.000 0.745 212 L CB -0.409 41.354 42.059 -0.494 0.000 0.894 212 L HN 0.274 nan 8.230 nan 0.000 0.432 213 F N 0.258 120.062 119.950 -0.244 0.000 2.134 213 F HA -0.171 4.353 4.527 -0.005 0.000 0.299 213 F C 2.691 178.474 175.800 -0.029 0.000 1.097 213 F CA 1.122 59.088 58.000 -0.056 0.000 1.264 213 F CB -1.011 37.996 39.000 0.011 0.000 1.001 213 F HN 0.030 nan 8.300 nan 0.000 0.479 214 R N -0.007 120.570 120.500 0.129 0.000 2.096 214 R HA -0.134 4.203 4.340 -0.005 0.000 0.235 214 R C 2.252 178.598 176.300 0.078 0.000 1.127 214 R CA 1.368 57.548 56.100 0.133 0.000 0.968 214 R CB -0.435 29.954 30.300 0.149 0.000 0.861 214 R HN 0.290 nan 8.270 nan 0.000 0.440 215 I N -0.341 120.097 120.570 -0.221 0.000 2.235 215 I HA -0.217 3.950 4.170 -0.005 0.000 0.241 215 I C 1.737 177.962 176.117 0.180 0.000 1.085 215 I CA 0.916 62.002 61.300 -0.358 0.000 1.378 215 I CB -0.229 37.483 38.000 -0.480 0.000 1.076 215 I HN 0.006 nan 8.210 nan 0.000 0.415 216 F N 1.847 121.889 119.950 0.154 0.000 2.154 216 F HA -0.226 4.298 4.527 -0.005 0.000 0.301 216 F C 2.719 178.594 175.800 0.125 0.000 1.087 216 F CA 1.574 59.660 58.000 0.143 0.000 1.274 216 F CB -0.968 38.061 39.000 0.048 0.000 1.009 216 F HN 0.178 nan 8.300 nan 0.000 0.485 217 R N -0.947 119.728 120.500 0.291 0.000 2.055 217 R HA -0.051 4.286 4.340 -0.005 0.000 0.226 217 R C 2.024 178.435 176.300 0.185 0.000 1.135 217 R CA 1.734 57.941 56.100 0.178 0.000 0.959 217 R CB -1.424 28.947 30.300 0.119 0.000 0.854 217 R HN 0.016 nan 8.270 nan 0.000 0.431 218 T N 1.814 116.503 114.554 0.226 0.000 2.720 218 T HA -0.019 4.328 4.350 -0.005 0.000 0.268 218 T C 1.619 176.433 174.700 0.190 0.000 1.037 218 T CA 1.549 63.777 62.100 0.213 0.000 1.144 218 T CB -0.092 68.984 68.868 0.348 0.000 0.864 218 T HN 0.199 nan 8.240 nan 0.000 0.444 219 L N 0.094 121.474 121.223 0.262 0.000 2.607 219 L HA 0.347 4.684 4.340 -0.005 0.000 0.228 219 L C 1.333 178.402 176.870 0.332 0.000 1.123 219 L CA -0.263 54.717 54.840 0.234 0.000 0.890 219 L CB -0.684 41.409 42.059 0.057 0.000 1.103 219 L HN 0.414 nan 8.230 nan 0.000 0.468 252 V N 2.866 122.673 119.914 -0.179 0.000 2.266 252 V HA 0.296 4.413 4.120 -0.005 0.000 0.266 252 V C -1.355 174.647 176.094 -0.155 0.000 1.036 252 V CA -0.834 61.345 62.300 -0.201 0.000 0.828 252 V CB 0.908 32.553 31.823 -0.296 0.000 1.081 252 V HN 0.259 nan 8.190 nan 0.000 0.449 253 P HA -0.047 nan 4.420 nan 0.000 0.214 253 P C -1.198 176.058 177.300 -0.072 0.000 1.163 253 P CA 1.363 64.413 63.100 -0.083 0.000 0.883 253 P CB -0.798 30.860 31.700 -0.069 0.000 0.788 254 P HA -0.008 nan 4.420 nan 0.000 0.239 254 P C -0.054 177.226 177.300 -0.034 0.000 1.184 254 P CA 0.435 63.509 63.100 -0.043 0.000 0.760 254 P CB -0.193 31.485 31.700 -0.038 0.000 0.884 255 L N 1.825 123.006 121.223 -0.070 0.000 2.305 255 L HA 0.158 4.495 4.340 -0.005 0.000 0.281 255 L C 0.787 177.642 176.870 -0.026 0.000 1.085 255 L CA -0.606 54.195 54.840 -0.066 0.000 0.813 255 L CB 0.106 42.052 42.059 -0.188 0.000 1.157 255 L HN 0.020 nan 8.230 nan 0.000 0.436 256 D N 2.913 123.335 120.400 0.037 0.000 2.369 256 D HA -0.070 4.567 4.640 -0.005 0.000 0.241 256 D C 0.555 176.875 176.300 0.032 0.000 1.271 256 D CA -0.362 53.668 54.000 0.050 0.000 0.942 256 D CB 0.696 41.556 40.800 0.101 0.000 1.129 256 D HN 0.702 nan 8.370 nan 0.000 0.476 257 E N -0.135 120.089 120.200 0.040 0.000 2.118 257 E HA -0.234 4.113 4.350 -0.005 0.000 0.195 257 E C 1.014 177.651 176.600 0.061 0.000 0.992 257 E CA 1.324 57.745 56.400 0.034 0.000 0.804 257 E CB 0.108 29.829 29.700 0.036 0.000 0.741 257 E HN 0.360 nan 8.360 nan 0.000 0.458 258 D N -0.331 120.141 120.400 0.119 0.000 2.084 258 D HA -0.094 4.543 4.640 -0.005 0.000 0.196 258 D C 1.901 178.250 176.300 0.082 0.000 0.985 258 D CA 1.329 55.456 54.000 0.211 0.000 0.826 258 D CB -0.725 40.256 40.800 0.301 0.000 0.978 258 D HN 0.363 nan 8.370 nan 0.000 0.456 259 G N 0.878 109.654 108.800 -0.039 0.000 2.469 259 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.219 259 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.219 259 G C 1.780 176.494 174.900 -0.310 0.000 1.150 259 G CA 0.721 45.512 45.100 -0.516 0.000 0.763 259 G HN 0.237 nan 8.290 nan 0.000 0.561 260 R N -0.006 120.386 120.500 -0.180 0.000 2.115 260 R HA 0.042 4.379 4.340 -0.005 0.000 0.226 260 R C 2.945 179.181 176.300 -0.108 0.000 1.100 260 R CA 1.100 57.102 56.100 -0.163 0.000 0.980 260 R CB -0.338 29.895 30.300 -0.112 0.000 0.875 260 R HN 0.405 nan 8.270 nan 0.000 0.445 261 S N 0.919 116.592 115.700 -0.044 0.000 2.353 261 S HA -0.150 4.317 4.470 -0.005 0.000 0.222 261 S C 1.881 176.450 174.600 -0.050 0.000 1.035 261 S CA 1.273 59.491 58.200 0.030 0.000 1.025 261 S CB -0.215 63.099 63.200 0.190 0.000 0.902 261 S HN 0.251 nan 8.310 nan 0.000 0.440 262 L N 1.443 122.485 121.223 -0.301 0.000 2.017 262 L HA 0.037 4.374 4.340 -0.005 0.000 0.208 262 L C 2.221 179.004 176.870 -0.146 0.000 1.073 262 L CA 1.922 56.481 54.840 -0.468 0.000 0.745 262 L CB -1.114 40.468 42.059 -0.795 0.000 0.894 262 L HN 0.463 nan 8.230 nan 0.000 0.432 263 L N -0.298 120.874 121.223 -0.086 0.000 2.012 263 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 263 L C 2.758 179.570 176.870 -0.097 0.000 1.073 263 L CA 2.298 57.098 54.840 -0.066 0.000 0.748 263 L CB -1.039 40.862 42.059 -0.265 0.000 0.891 263 L HN 0.632 nan 8.230 nan 0.000 0.431 264 S N -1.643 114.002 115.700 -0.093 0.000 2.399 264 S HA -0.255 4.212 4.470 -0.005 0.000 0.231 264 S C 1.882 176.474 174.600 -0.013 0.000 1.022 264 S CA 1.292 59.450 58.200 -0.071 0.000 0.983 264 S CB -0.667 62.501 63.200 -0.054 0.000 0.803 264 S HN 0.674 nan 8.310 nan 0.000 0.480 265 Q N 0.453 120.270 119.800 0.028 0.000 2.123 265 Q HA 0.160 4.497 4.340 -0.005 0.000 0.199 265 Q C 2.245 178.318 176.000 0.122 0.000 0.966 265 Q CA 1.291 57.161 55.803 0.111 0.000 0.845 265 Q CB -0.322 28.488 28.738 0.120 0.000 0.907 265 Q HN 0.611 nan 8.270 nan 0.000 0.439 266 M N -0.064 119.572 119.600 0.060 0.000 2.296 266 M HA -0.082 4.395 4.480 -0.005 0.000 0.265 266 M C 1.089 177.408 176.300 0.031 0.000 1.064 266 M CA 1.083 56.421 55.300 0.064 0.000 1.109 266 M CB 0.246 32.871 32.600 0.041 0.000 1.396 266 M HN 0.139 nan 8.290 nan 0.000 0.430 267 L N -0.921 120.270 121.223 -0.053 0.000 2.872 267 L HA 0.165 4.502 4.340 -0.005 0.000 0.245 267 L C 0.471 177.400 176.870 0.097 0.000 1.211 267 L CA -0.488 54.234 54.840 -0.198 0.000 1.013 267 L CB -0.514 41.279 42.059 -0.444 0.000 1.326 267 L HN 0.178 nan 8.230 nan 0.000 0.525 268 H N -0.126 119.014 119.070 0.117 0.000 2.928 268 H HA -0.072 4.481 4.556 -0.005 0.000 0.338 268 H C 0.549 176.016 175.328 0.230 0.000 1.047 268 H CA 0.705 56.836 56.048 0.138 0.000 1.435 268 H CB 0.794 30.643 29.762 0.146 0.000 1.428 268 H HN 0.090 nan 8.280 nan 0.000 0.590 269 Y N 1.491 122.108 120.300 0.528 0.000 2.165 269 Y HA -0.201 4.346 4.550 -0.005 0.000 0.286 269 Y C 1.500 177.575 175.900 0.291 0.000 1.155 269 Y CA 1.638 59.958 58.100 0.367 0.000 1.164 269 Y CB -0.053 38.563 38.460 0.261 0.000 0.978 269 Y HN 0.572 nan 8.280 nan 0.000 0.513 270 D N 0.471 121.188 120.400 0.530 0.000 2.338 270 D HA 0.039 4.676 4.640 -0.005 0.000 0.255 270 D C -1.969 174.366 176.300 0.060 0.000 1.237 270 D CA -1.924 52.179 54.000 0.171 0.000 0.883 270 D CB 1.280 42.087 40.800 0.013 0.000 1.087 270 D HN 0.044 nan 8.370 nan 0.000 0.485 271 P HA -0.092 nan 4.420 nan 0.000 0.219 271 P C 0.912 178.225 177.300 0.021 0.000 1.146 271 P CA 0.699 63.839 63.100 0.066 0.000 0.808 271 P CB 0.345 32.083 31.700 0.063 0.000 0.779 272 N N -0.392 118.303 118.700 -0.008 0.000 2.309 272 N HA -0.091 4.646 4.740 -0.005 0.000 0.182 272 N C 1.280 176.752 175.510 -0.064 0.000 1.018 272 N CA 1.085 54.120 53.050 -0.025 0.000 0.876 272 N CB -0.205 38.271 38.487 -0.018 0.000 0.972 272 N HN 0.326 nan 8.380 nan 0.000 0.434 273 K N 0.287 120.584 120.400 -0.172 0.000 2.361 273 K HA 0.106 4.423 4.320 -0.005 0.000 0.194 273 K C 0.769 177.261 176.600 -0.180 0.000 1.032 273 K CA -0.278 55.839 56.287 -0.283 0.000 1.048 273 K CB 0.707 32.784 32.500 -0.704 0.000 0.842 273 K HN 0.031 nan 8.250 nan 0.000 0.526 274 R N 2.170 122.631 120.500 -0.066 0.000 2.570 274 R HA 0.096 4.433 4.340 -0.005 0.000 0.277 274 R C -0.038 176.327 176.300 0.109 0.000 1.039 274 R CA -0.031 56.133 56.100 0.107 0.000 1.065 274 R CB 0.299 30.704 30.300 0.177 0.000 0.964 274 R HN 0.079 nan 8.270 nan 0.000 0.428 275 I N 3.094 123.749 120.570 0.141 0.000 2.754 275 I HA -0.057 4.110 4.170 -0.005 0.000 0.285 275 I C 0.311 176.510 176.117 0.137 0.000 1.166 275 I CA 0.433 61.814 61.300 0.136 0.000 1.417 275 I CB 0.872 38.963 38.000 0.152 0.000 1.382 275 I HN 0.816 nan 8.210 nan 0.000 0.588 276 S N 5.579 121.358 115.700 0.132 0.000 2.632 276 S HA 0.431 4.898 4.470 -0.005 0.000 0.271 276 S C 0.947 175.638 174.600 0.151 0.000 1.260 276 S CA -0.200 58.086 58.200 0.144 0.000 1.010 276 S CB 1.750 65.026 63.200 0.128 0.000 0.965 276 S HN 0.783 nan 8.310 nan 0.000 0.534 277 A N 1.693 124.613 122.820 0.166 0.000 1.908 277 A HA -0.107 4.210 4.320 -0.005 0.000 0.218 277 A C 2.192 179.828 177.584 0.086 0.000 1.181 277 A CA 1.704 53.804 52.037 0.106 0.000 0.627 277 A CB -0.907 18.127 19.000 0.057 0.000 0.818 277 A HN 0.907 nan 8.150 nan 0.000 0.445 278 K N -0.553 119.908 120.400 0.102 0.000 2.026 278 K HA -0.124 4.194 4.320 -0.005 0.000 0.208 278 K C 2.256 178.921 176.600 0.108 0.000 1.048 278 K CA 1.254 57.593 56.287 0.087 0.000 0.929 278 K CB -0.318 32.237 32.500 0.091 0.000 0.713 278 K HN 0.409 nan 8.250 nan 0.000 0.439 279 A N 0.899 123.795 122.820 0.127 0.000 1.933 279 A HA -0.095 4.223 4.320 -0.005 0.000 0.218 279 A C 2.225 179.933 177.584 0.207 0.000 1.175 279 A CA 1.825 53.952 52.037 0.150 0.000 0.628 279 A CB -0.546 18.538 19.000 0.140 0.000 0.814 279 A HN 0.444 nan 8.150 nan 0.000 0.444 280 A N -0.417 122.531 122.820 0.214 0.000 2.015 280 A HA 0.063 4.380 4.320 -0.005 0.000 0.219 280 A C 2.011 179.841 177.584 0.409 0.000 1.163 280 A CA 1.163 53.383 52.037 0.306 0.000 0.646 280 A CB -0.513 18.633 19.000 0.243 0.000 0.806 280 A HN 0.472 nan 8.150 nan 0.000 0.448 281 L N -1.128 120.233 121.223 0.230 0.000 2.275 281 L HA -0.132 4.205 4.340 -0.005 0.000 0.215 281 L C 2.594 179.674 176.870 0.349 0.000 1.119 281 L CA 0.834 55.783 54.840 0.182 0.000 0.790 281 L CB -0.236 41.830 42.059 0.011 0.000 0.919 281 L HN 0.439 nan 8.230 nan 0.000 0.443 282 A N -2.442 120.565 122.820 0.312 0.000 2.275 282 A HA -0.020 4.297 4.320 -0.005 0.000 0.212 282 A C 0.900 178.662 177.584 0.297 0.000 1.201 282 A CA -0.195 52.002 52.037 0.266 0.000 0.843 282 A CB -0.461 18.644 19.000 0.175 0.000 0.873 282 A HN 0.281 nan 8.150 nan 0.000 0.492 283 H N 0.780 120.048 119.070 0.330 0.000 2.897 283 H HA 0.082 4.635 4.556 -0.005 0.000 0.347 283 H C -1.715 173.734 175.328 0.203 0.000 1.068 283 H CA -1.044 55.154 56.048 0.251 0.000 1.426 283 H CB 1.149 31.058 29.762 0.244 0.000 1.410 283 H HN 0.007 nan 8.280 nan 0.000 0.597 284 P HA -0.192 nan 4.420 nan 0.000 0.218 284 P C 1.385 178.766 177.300 0.136 0.000 1.146 284 P CA 0.957 64.050 63.100 -0.011 0.000 0.813 284 P CB -0.213 31.407 31.700 -0.132 0.000 0.778 285 F N -0.573 119.466 119.950 0.148 0.000 2.202 285 F HA -0.143 4.381 4.527 -0.005 0.000 0.301 285 F C 1.418 177.030 175.800 -0.314 0.000 1.082 285 F CA 1.412 59.316 58.000 -0.160 0.000 1.313 285 F CB -0.572 38.173 39.000 -0.425 0.000 1.024 285 F HN -0.184 nan 8.300 nan 0.000 0.495 286 F N 0.018 119.959 119.950 -0.015 0.000 2.727 286 F HA 0.144 4.668 4.527 -0.005 0.000 0.302 286 F C 2.042 177.674 175.800 -0.280 0.000 1.097 286 F CA -0.011 57.826 58.000 -0.271 0.000 1.330 286 F CB -0.987 37.913 39.000 -0.165 0.000 1.084 286 F HN -0.037 nan 8.300 nan 0.000 0.578 287 Q N 0.600 120.383 119.800 -0.028 0.000 2.217 287 Q HA -0.222 4.115 4.340 -0.005 0.000 0.209 287 Q C 0.864 176.806 176.000 -0.096 0.000 0.988 287 Q CA 1.788 57.567 55.803 -0.041 0.000 0.878 287 Q CB -0.254 28.470 28.738 -0.024 0.000 0.909 287 Q HN 0.456 nan 8.270 nan 0.000 0.424 288 D N -0.840 119.473 120.400 -0.145 0.000 2.501 288 D HA 0.053 4.690 4.640 -0.005 0.000 0.226 288 D C 0.036 176.227 176.300 -0.182 0.000 1.198 288 D CA -0.290 53.625 54.000 -0.142 0.000 0.830 288 D CB -0.166 40.561 40.800 -0.122 0.000 1.014 288 D HN -0.041 nan 8.370 nan 0.000 0.496 289 V N 1.395 121.159 119.914 -0.250 0.000 2.740 289 V HA 0.394 4.511 4.120 -0.005 0.000 0.303 289 V C 0.482 176.454 176.094 -0.203 0.000 1.054 289 V CA 0.678 62.809 62.300 -0.282 0.000 1.106 289 V CB 0.937 32.459 31.823 -0.501 0.000 0.957 289 V HN 0.566 nan 8.190 nan 0.000 0.486 290 T N 3.191 117.663 114.554 -0.137 0.000 2.633 290 T HA 0.502 4.849 4.350 -0.005 0.000 0.262 290 T C -0.390 174.283 174.700 -0.045 0.000 0.920 290 T CA -0.726 61.325 62.100 -0.082 0.000 1.062 290 T CB 1.329 70.157 68.868 -0.066 0.000 1.390 290 T HN 0.656 nan 8.240 nan 0.000 0.549 291 K N 1.854 122.236 120.400 -0.029 0.000 2.753 291 K HA 0.443 4.760 4.320 -0.005 0.000 0.185 291 K C -2.741 173.838 176.600 -0.036 0.000 1.071 291 K CA -1.540 54.739 56.287 -0.013 0.000 0.999 291 K CB 0.403 32.912 32.500 0.014 0.000 1.244 291 K HN 0.376 nan 8.250 nan 0.000 0.594 292 P HA 0.055 nan 4.420 nan 0.000 0.273 292 P C -0.808 176.436 177.300 -0.093 0.000 1.250 292 P CA -0.641 62.414 63.100 -0.075 0.000 0.793 292 P CB 0.781 32.433 31.700 -0.080 0.000 1.011 293 V N 2.520 122.366 119.914 -0.112 0.000 2.532 293 V HA 0.341 4.458 4.120 -0.005 0.000 0.295 293 V C -1.698 174.273 176.094 -0.205 0.000 1.041 293 V CA -1.497 60.723 62.300 -0.133 0.000 0.926 293 V CB 1.070 32.816 31.823 -0.127 0.000 0.992 293 V HN 0.669 nan 8.190 nan 0.000 0.457 294 P HA 0.266 nan 4.420 nan 0.000 0.277 294 P C -1.211 176.013 177.300 -0.128 0.000 1.276 294 P CA -0.347 62.725 63.100 -0.047 0.000 0.788 294 P CB 0.484 32.100 31.700 -0.141 0.000 1.114 295 H N -1.171 118.072 119.070 0.289 0.000 2.638 295 H HA 0.549 5.103 4.556 -0.005 0.000 0.317 295 H C 0.020 175.502 175.328 0.257 0.000 1.006 295 H CA -0.361 55.812 56.048 0.209 0.000 1.222 295 H CB 0.338 30.199 29.762 0.165 0.000 1.419 295 H HN 0.156 nan 8.280 nan 0.000 0.489 296 L N 0.000 121.363 121.223 0.234 0.000 2.949 296 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 296 L CA 0.000 54.974 54.840 0.224 0.000 0.813 296 L CB 0.000 42.120 42.059 0.102 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502