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 3ddq_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDX XTEGVPSTAI 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 GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLRL 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 0.000 174.613 174.600 0.022 0.000 1.055 0 S CA 0.000 58.210 58.200 0.016 0.000 1.107 0 S CB 0.000 63.223 63.200 0.038 0.000 0.593 1 M N 2.312 121.899 119.600 -0.021 0.000 2.475 1 M HA 0.419 4.909 4.480 0.016 0.000 0.261 1 M C 1.557 177.863 176.300 0.011 0.000 1.177 1 M CA 0.133 55.424 55.300 -0.015 0.000 0.979 1 M CB -0.652 31.784 32.600 -0.273 0.000 1.482 1 M HN 0.577 nan 8.290 nan 0.000 0.484 2 E N 1.344 121.527 120.200 -0.028 0.000 2.118 2 E HA -0.217 4.143 4.350 0.016 0.000 0.195 2 E C 0.941 177.479 176.600 -0.104 0.000 0.992 2 E CA 1.195 57.561 56.400 -0.057 0.000 0.804 2 E CB 0.272 29.938 29.700 -0.056 0.000 0.741 2 E HN 0.443 nan 8.360 nan 0.000 0.458 3 N N -0.369 118.211 118.700 -0.200 0.000 2.467 3 N HA -0.018 4.732 4.740 0.016 0.000 0.184 3 N C -0.508 174.706 175.510 -0.493 0.000 1.106 3 N CA 0.439 53.267 53.050 -0.370 0.000 0.892 3 N CB 0.064 38.251 38.487 -0.500 0.000 0.969 3 N HN 0.026 nan 8.380 nan 0.000 0.454 4 F N 0.787 120.681 119.950 -0.093 0.000 2.420 4 F HA 0.318 4.856 4.527 0.017 0.000 0.342 4 F C 0.674 176.417 175.800 -0.095 0.000 1.113 4 F CA -1.013 56.929 58.000 -0.096 0.000 1.059 4 F CB 1.261 40.188 39.000 -0.122 0.000 1.128 4 F HN -0.240 nan 8.300 nan 0.000 0.475 5 Q N 4.008 123.868 119.800 0.100 0.000 2.348 5 Q HA 0.289 4.638 4.340 0.016 0.000 0.265 5 Q C -0.842 175.178 176.000 0.034 0.000 0.998 5 Q CA -0.578 55.244 55.803 0.032 0.000 0.831 5 Q CB 0.964 29.702 28.738 -0.000 0.000 1.251 5 Q HN 0.478 nan 8.270 nan 0.000 0.456 6 K N 2.504 122.906 120.400 0.002 0.000 2.448 6 K HA 0.090 4.420 4.320 0.016 0.000 0.278 6 K C 0.010 176.622 176.600 0.021 0.000 1.009 6 K CA -0.012 56.275 56.287 -0.000 0.000 0.995 6 K CB 0.945 33.402 32.500 -0.072 0.000 0.917 6 K HN 0.538 nan 8.250 nan 0.000 0.481 7 V N 1.714 121.653 119.914 0.042 0.000 2.854 7 V HA -0.001 4.129 4.120 0.016 0.000 0.236 7 V C 0.120 176.251 176.094 0.062 0.000 1.157 7 V CA 0.758 63.072 62.300 0.023 0.000 1.187 7 V CB 0.085 31.887 31.823 -0.034 0.000 0.949 7 V HN 0.968 nan 8.190 nan 0.000 0.488 8 E N -0.458 119.809 120.200 0.113 0.000 2.396 8 E HA 0.300 4.660 4.350 0.016 0.000 0.280 8 E C -1.200 175.491 176.600 0.152 0.000 1.065 8 E CA -0.869 55.608 56.400 0.128 0.000 0.831 8 E CB 1.732 31.468 29.700 0.059 0.000 1.272 8 E HN 0.045 nan 8.360 nan 0.000 0.443 9 K N 1.781 122.199 120.400 0.031 0.000 2.350 9 K HA 0.189 4.519 4.320 0.016 0.000 0.279 9 K C 0.301 176.798 176.600 -0.171 0.000 1.027 9 K CA -0.018 56.080 56.287 -0.316 0.000 0.969 9 K CB 0.593 32.861 32.500 -0.387 0.000 0.954 9 K HN 0.566 nan 8.250 nan 0.000 0.474 10 I N 1.860 122.310 120.570 -0.199 0.000 2.512 10 I HA 0.110 4.290 4.170 0.016 0.000 0.247 10 I C 1.156 177.198 176.117 -0.125 0.000 1.094 10 I CA 0.801 62.048 61.300 -0.089 0.000 1.427 10 I CB 0.347 38.331 38.000 -0.027 0.000 1.149 10 I HN 0.905 nan 8.210 nan 0.000 0.438 11 G N 0.179 108.868 108.800 -0.185 0.000 2.333 11 G HA2 0.220 4.190 3.960 0.016 0.000 0.288 11 G HA3 0.220 4.190 3.960 0.016 0.000 0.288 11 G C -1.683 173.116 174.900 -0.167 0.000 1.286 11 G CA -0.721 44.285 45.100 -0.156 0.000 0.865 11 G HN 0.081 nan 8.290 nan 0.000 0.506 12 E N -0.582 119.540 120.200 -0.130 0.000 2.246 12 E HA 0.560 4.920 4.350 0.016 0.000 0.266 12 E C 0.402 176.934 176.600 -0.114 0.000 0.880 12 E CA -0.459 55.868 56.400 -0.121 0.000 0.762 12 E CB 2.221 31.867 29.700 -0.089 0.000 1.180 12 E HN 0.743 nan 8.360 nan 0.000 0.416 13 G N 0.870 109.586 108.800 -0.140 0.000 3.075 13 G HA2 0.045 4.015 3.960 0.016 0.000 0.156 13 G HA3 0.045 4.015 3.960 0.016 0.000 0.156 13 G C 0.832 175.683 174.900 -0.081 0.000 1.403 13 G CA -0.008 45.016 45.100 -0.126 0.000 1.033 13 G HN 0.429 nan 8.290 nan 0.000 0.589 14 T N -0.171 114.351 114.554 -0.054 0.000 2.746 14 T HA 0.025 4.385 4.350 0.016 0.000 0.267 14 T C 0.311 175.095 174.700 0.140 0.000 1.039 14 T CA 2.111 64.241 62.100 0.051 0.000 1.142 14 T CB -0.446 68.495 68.868 0.121 0.000 0.866 14 T HN 0.523 nan 8.240 nan 0.000 0.444 15 Y N -1.497 118.795 120.300 -0.013 0.000 2.588 15 Y HA 0.613 5.176 4.550 0.021 0.000 0.343 15 Y C 0.221 176.120 175.900 -0.001 0.000 1.065 15 Y CA -1.317 56.780 58.100 -0.005 0.000 1.038 15 Y CB 0.812 39.274 38.460 0.004 0.000 1.297 15 Y HN 0.327 nan 8.280 nan 0.000 0.467 16 G N 0.347 109.172 108.800 0.042 0.000 2.752 16 G HA2 0.052 4.021 3.960 0.016 0.000 0.234 16 G HA3 0.052 4.021 3.960 0.016 0.000 0.234 16 G C -1.664 173.187 174.900 -0.082 0.000 1.367 16 G CA -0.325 44.753 45.100 -0.037 0.000 0.879 16 G HN 1.339 nan 8.290 nan 0.000 0.563 17 V N -0.692 119.192 119.914 -0.050 0.000 2.709 17 V HA 0.630 4.760 4.120 0.016 0.000 0.308 17 V C 0.317 176.387 176.094 -0.041 0.000 1.062 17 V CA -0.722 61.542 62.300 -0.060 0.000 0.901 17 V CB 1.879 33.703 31.823 0.003 0.000 1.003 17 V HN 1.038 nan 8.190 nan 0.000 0.425 18 V N 4.147 123.972 119.914 -0.148 0.000 2.435 18 V HA 0.536 4.665 4.120 0.016 0.000 0.290 18 V C -1.098 174.871 176.094 -0.210 0.000 1.030 18 V CA -0.632 61.613 62.300 -0.092 0.000 0.881 18 V CB 1.311 33.065 31.823 -0.116 0.000 0.983 18 V HN 0.751 nan 8.190 nan 0.000 0.445 19 Y N 2.373 122.696 120.300 0.038 0.000 2.446 19 Y HA 0.458 5.017 4.550 0.016 0.000 0.345 19 Y C 0.312 176.240 175.900 0.048 0.000 0.984 19 Y CA -0.838 57.287 58.100 0.042 0.000 1.058 19 Y CB 1.869 40.356 38.460 0.045 0.000 1.220 19 Y HN 0.515 nan 8.280 nan 0.000 0.455 20 K N 2.288 122.795 120.400 0.178 0.000 2.322 20 K HA 0.716 5.046 4.320 0.016 0.000 0.283 20 K C -0.900 175.720 176.600 0.034 0.000 1.042 20 K CA -0.010 56.313 56.287 0.060 0.000 0.958 20 K CB 0.361 32.823 32.500 -0.064 0.000 0.984 20 K HN 0.818 nan 8.250 nan 0.000 0.473 21 A N 3.921 126.730 122.820 -0.019 0.000 2.583 21 A HA 0.597 4.927 4.320 0.016 0.000 0.289 21 A C -1.487 176.111 177.584 0.024 0.000 1.151 21 A CA -0.923 51.125 52.037 0.018 0.000 0.695 21 A CB 1.490 20.518 19.000 0.047 0.000 1.290 21 A HN 0.824 nan 8.150 nan 0.000 0.419 22 R N 1.233 121.785 120.500 0.086 0.000 2.513 22 R HA 0.323 4.673 4.340 0.016 0.000 0.301 22 R C -1.149 175.218 176.300 0.113 0.000 0.968 22 R CA -0.618 55.524 56.100 0.069 0.000 0.872 22 R CB 1.106 31.399 30.300 -0.010 0.000 1.177 22 R HN 0.785 nan 8.270 nan 0.000 0.444 23 N N 3.757 122.508 118.700 0.085 0.000 2.438 23 N HA -0.014 4.735 4.740 0.016 0.000 0.267 23 N C 0.012 175.431 175.510 -0.153 0.000 1.222 23 N CA 0.435 53.380 53.050 -0.176 0.000 0.930 23 N CB 1.050 39.449 38.487 -0.147 0.000 1.083 23 N HN 0.670 nan 8.380 nan 0.000 0.476 24 K N 3.200 123.481 120.400 -0.198 0.000 2.283 24 K HA -0.014 4.316 4.320 0.016 0.000 0.202 24 K C 1.377 177.908 176.600 -0.114 0.000 1.048 24 K CA 0.840 57.050 56.287 -0.127 0.000 0.948 24 K CB 0.351 32.779 32.500 -0.120 0.000 0.742 24 K HN 0.542 nan 8.250 nan 0.000 0.458 25 L N -0.056 121.079 121.223 -0.146 0.000 2.221 25 L HA -0.051 4.299 4.340 0.016 0.000 0.202 25 L C 2.412 179.233 176.870 -0.082 0.000 1.074 25 L CA 1.173 55.946 54.840 -0.111 0.000 0.795 25 L CB -0.219 41.762 42.059 -0.129 0.000 0.960 25 L HN 0.239 nan 8.230 nan 0.000 0.458 26 T N -4.657 109.846 114.554 -0.085 0.000 3.014 26 T HA 0.249 4.608 4.350 0.016 0.000 0.250 26 T C 1.502 176.183 174.700 -0.032 0.000 1.060 26 T CA 0.579 62.649 62.100 -0.050 0.000 1.040 26 T CB 0.849 69.693 68.868 -0.039 0.000 0.971 26 T HN 0.404 nan 8.240 nan 0.000 0.497 27 G N 1.512 110.289 108.800 -0.039 0.000 2.225 27 G HA2 -0.295 3.675 3.960 0.016 0.000 0.254 27 G HA3 -0.295 3.675 3.960 0.016 0.000 0.254 27 G C -0.086 174.812 174.900 -0.004 0.000 0.988 27 G CA 0.246 45.332 45.100 -0.022 0.000 0.625 27 G HN 0.856 nan 8.290 nan 0.000 0.527 28 E N 0.834 121.041 120.200 0.011 0.000 2.480 28 E HA 0.317 4.677 4.350 0.016 0.000 0.258 28 E C 0.497 177.129 176.600 0.054 0.000 0.984 28 E CA -0.223 56.204 56.400 0.045 0.000 0.930 28 E CB 0.467 30.208 29.700 0.069 0.000 0.936 28 E HN 0.201 nan 8.360 nan 0.000 0.466 29 V N 6.074 126.004 119.914 0.026 0.000 2.488 29 V HA 0.200 4.329 4.120 0.016 0.000 0.277 29 V C 0.394 176.521 176.094 0.056 0.000 1.046 29 V CA -0.200 62.074 62.300 -0.044 0.000 0.986 29 V CB 0.753 32.447 31.823 -0.215 0.000 0.989 29 V HN 0.547 nan 8.190 nan 0.000 0.475 30 V N 2.145 122.095 119.914 0.060 0.000 3.141 30 V HA 1.032 5.161 4.120 0.016 0.000 0.312 30 V C -0.171 176.025 176.094 0.169 0.000 1.157 30 V CA -1.044 61.344 62.300 0.147 0.000 1.041 30 V CB 2.068 33.955 31.823 0.106 0.000 1.071 30 V HN 1.001 nan 8.190 nan 0.000 0.441 31 A N 2.588 125.548 122.820 0.235 0.000 2.287 31 A HA 0.832 5.161 4.320 0.016 0.000 0.317 31 A C -0.638 177.064 177.584 0.197 0.000 1.220 31 A CA -0.635 51.539 52.037 0.229 0.000 0.835 31 A CB 0.505 19.630 19.000 0.209 0.000 1.180 31 A HN 0.928 nan 8.150 nan 0.000 0.500 32 L N 2.426 123.740 121.223 0.152 0.000 2.275 32 L HA 0.445 4.795 4.340 0.016 0.000 0.288 32 L C 0.394 177.410 176.870 0.243 0.000 1.046 32 L CA -0.383 54.550 54.840 0.156 0.000 0.805 32 L CB 1.496 43.609 42.059 0.089 0.000 1.193 32 L HN 0.707 nan 8.230 nan 0.000 0.426 33 K N 4.682 125.236 120.400 0.257 0.000 2.316 33 K HA 0.260 4.590 4.320 0.016 0.000 0.267 33 K C -0.652 176.014 176.600 0.110 0.000 1.025 33 K CA -0.628 55.758 56.287 0.165 0.000 0.896 33 K CB 1.044 33.654 32.500 0.183 0.000 1.124 33 K HN 0.409 nan 8.250 nan 0.000 0.451 34 K N 5.566 125.997 120.400 0.051 0.000 2.201 34 K HA 0.289 4.619 4.320 0.016 0.000 0.278 34 K C -0.905 175.630 176.600 -0.108 0.000 1.027 34 K CA -0.522 55.656 56.287 -0.182 0.000 0.909 34 K CB 0.655 33.053 32.500 -0.170 0.000 1.062 34 K HN 0.557 nan 8.250 nan 0.000 0.465 35 I N 4.894 125.379 120.570 -0.142 0.000 2.420 35 I HA 0.307 4.487 4.170 0.016 0.000 0.282 35 I C 0.066 176.148 176.117 -0.057 0.000 1.019 35 I CA -0.618 60.681 61.300 -0.001 0.000 1.130 35 I CB 1.529 39.600 38.000 0.119 0.000 1.262 35 I HN 0.369 nan 8.210 nan 0.000 0.454 36 R N 6.226 126.707 120.500 -0.031 0.000 2.296 36 R HA 0.348 4.698 4.340 0.016 0.000 0.323 36 R C -0.504 175.796 176.300 0.001 0.000 1.067 36 R CA -0.227 55.857 56.100 -0.027 0.000 0.946 36 R CB 0.557 30.851 30.300 -0.010 0.000 0.991 36 R HN 0.591 nan 8.270 nan 0.000 0.448 37 L N 4.735 125.959 121.223 0.002 0.000 2.657 37 L HA 0.137 4.486 4.340 0.016 0.000 0.239 37 L C -0.011 176.865 176.870 0.010 0.000 1.215 37 L CA -0.700 54.148 54.840 0.014 0.000 1.161 37 L CB -0.374 41.702 42.059 0.028 0.000 1.436 37 L HN 0.617 nan 8.230 nan 0.000 0.414 42 E N 0.952 121.154 120.200 0.004 0.000 2.548 42 E HA 0.510 4.870 4.350 0.016 0.000 0.206 42 E C 0.695 177.296 176.600 0.001 0.000 1.005 42 E CA 0.879 57.281 56.400 0.002 0.000 0.951 42 E CB 0.021 29.721 29.700 -0.001 0.000 1.035 42 E HN 1.052 nan 8.360 nan 0.000 0.470 43 G N -0.328 108.476 108.800 0.006 0.000 2.542 43 G HA2 -0.285 3.685 3.960 0.016 0.000 0.235 43 G HA3 -0.285 3.685 3.960 0.016 0.000 0.235 43 G C -0.437 174.467 174.900 0.007 0.000 1.286 43 G CA -0.434 44.673 45.100 0.011 0.000 0.904 43 G HN 0.196 nan 8.290 nan 0.000 0.577 44 V N 3.076 122.996 119.914 0.010 0.000 2.529 44 V HA 0.356 4.486 4.120 0.016 0.000 0.292 44 V C -1.256 174.805 176.094 -0.054 0.000 1.028 44 V CA -0.236 62.057 62.300 -0.012 0.000 1.074 44 V CB 0.765 32.584 31.823 -0.006 0.000 0.958 44 V HN 0.643 nan 8.190 nan 0.000 0.481 45 P HA 0.076 nan 4.420 nan 0.000 0.266 45 P C 1.003 178.203 177.300 -0.166 0.000 1.195 45 P CA 0.066 63.087 63.100 -0.132 0.000 0.768 45 P CB 0.591 32.176 31.700 -0.191 0.000 0.838 46 S N 1.271 116.900 115.700 -0.118 0.000 2.383 46 S HA -0.222 4.258 4.470 0.016 0.000 0.229 46 S C 1.719 176.229 174.600 -0.149 0.000 1.030 46 S CA 1.969 60.109 58.200 -0.101 0.000 1.002 46 S CB -1.854 61.314 63.200 -0.054 0.000 0.829 46 S HN 0.621 nan 8.310 nan 0.000 0.467 47 T N 0.755 115.176 114.554 -0.222 0.000 2.720 47 T HA 0.044 4.404 4.350 0.016 0.000 0.268 47 T C 2.004 176.411 174.700 -0.487 0.000 1.037 47 T CA 1.282 63.206 62.100 -0.293 0.000 1.144 47 T CB -0.965 67.718 68.868 -0.309 0.000 0.864 47 T HN 0.612 nan 8.240 nan 0.000 0.444 48 A N 1.411 123.783 122.820 -0.746 0.000 1.897 48 A HA 0.203 4.533 4.320 0.016 0.000 0.215 48 A C 2.411 179.883 177.584 -0.188 0.000 1.181 48 A CA 1.067 52.754 52.037 -0.584 0.000 0.620 48 A CB -0.807 17.910 19.000 -0.471 0.000 0.821 48 A HN 0.540 nan 8.150 nan 0.000 0.443 49 I N -0.685 119.786 120.570 -0.164 0.000 2.163 49 I HA -0.315 3.865 4.170 0.016 0.000 0.243 49 I C 2.840 178.924 176.117 -0.054 0.000 1.085 49 I CA 1.570 62.815 61.300 -0.092 0.000 1.347 49 I CB -0.284 37.670 38.000 -0.077 0.000 1.044 49 I HN 0.299 nan 8.210 nan 0.000 0.408 50 R N 0.209 120.680 120.500 -0.048 0.000 2.066 50 R HA -0.193 4.157 4.340 0.016 0.000 0.232 50 R C 2.284 178.610 176.300 0.044 0.000 1.131 50 R CA 1.601 57.700 56.100 -0.001 0.000 0.955 50 R CB -0.338 29.965 30.300 0.005 0.000 0.851 50 R HN 0.401 nan 8.270 nan 0.000 0.432 51 E N 1.018 121.267 120.200 0.082 0.000 2.051 51 E HA -0.198 4.162 4.350 0.016 0.000 0.192 51 E C 1.906 178.567 176.600 0.102 0.000 0.991 51 E CA 1.279 57.786 56.400 0.178 0.000 0.799 51 E CB -0.030 29.879 29.700 0.349 0.000 0.748 51 E HN 0.259 nan 8.360 nan 0.000 0.449 52 I N 1.131 121.738 120.570 0.061 0.000 2.142 52 I HA -0.285 3.895 4.170 0.016 0.000 0.240 52 I C 2.767 178.864 176.117 -0.033 0.000 1.078 52 I CA 1.368 62.666 61.300 -0.003 0.000 1.343 52 I CB -0.476 37.503 38.000 -0.035 0.000 1.046 52 I HN 0.212 nan 8.210 nan 0.000 0.405 53 S N 1.505 117.188 115.700 -0.028 0.000 2.370 53 S HA -0.161 4.318 4.470 0.016 0.000 0.226 53 S C 1.995 176.577 174.600 -0.030 0.000 1.033 53 S CA 1.165 59.347 58.200 -0.031 0.000 1.011 53 S CB -0.968 62.218 63.200 -0.025 0.000 0.852 53 S HN 0.404 nan 8.310 nan 0.000 0.457 54 L N -0.121 121.090 121.223 -0.020 0.000 2.072 54 L HA 0.061 4.411 4.340 0.016 0.000 0.205 54 L C 2.501 179.307 176.870 -0.106 0.000 1.079 54 L CA 0.551 55.372 54.840 -0.033 0.000 0.752 54 L CB -0.543 41.531 42.059 0.024 0.000 0.906 54 L HN 0.271 nan 8.230 nan 0.000 0.436 55 L N 0.072 121.213 121.223 -0.138 0.000 2.201 55 L HA -0.143 4.206 4.340 0.016 0.000 0.212 55 L C 2.411 179.202 176.870 -0.131 0.000 1.105 55 L CA 1.581 56.303 54.840 -0.197 0.000 0.775 55 L CB -0.743 41.231 42.059 -0.143 0.000 0.913 55 L HN 0.149 nan 8.230 nan 0.000 0.440 56 K N -0.660 119.683 120.400 -0.095 0.000 2.211 56 K HA -0.145 4.184 4.320 0.016 0.000 0.203 56 K C 1.809 178.378 176.600 -0.053 0.000 1.050 56 K CA 1.114 57.356 56.287 -0.075 0.000 0.945 56 K CB 0.051 32.513 32.500 -0.062 0.000 0.732 56 K HN 0.459 nan 8.250 nan 0.000 0.451 57 E N 0.418 120.590 120.200 -0.047 0.000 2.122 57 E HA -0.026 4.334 4.350 0.016 0.000 0.190 57 E C 0.280 176.870 176.600 -0.016 0.000 0.977 57 E CA 0.393 56.781 56.400 -0.020 0.000 0.820 57 E CB 0.193 29.888 29.700 -0.009 0.000 0.770 57 E HN 0.187 nan 8.360 nan 0.000 0.462 58 L N 2.880 124.075 121.223 -0.047 0.000 2.389 58 L HA 0.182 4.532 4.340 0.016 0.000 0.265 58 L C -0.759 176.069 176.870 -0.069 0.000 1.167 58 L CA -0.252 54.592 54.840 0.007 0.000 1.045 58 L CB -0.225 41.784 42.059 -0.084 0.000 1.351 58 L HN -0.057 nan 8.230 nan 0.000 0.419 59 N N 1.644 120.305 118.700 -0.064 0.000 2.485 59 N HA 0.401 5.151 4.740 0.016 0.000 0.243 59 N C -0.792 174.488 175.510 -0.384 0.000 0.987 59 N CA -0.485 52.470 53.050 -0.160 0.000 0.940 59 N CB 0.761 39.200 38.487 -0.080 0.000 1.122 59 N HN 0.396 nan 8.380 nan 0.000 0.509 60 H N 1.287 120.045 119.070 -0.521 0.000 3.038 60 H HA 0.267 4.833 4.556 0.017 0.000 0.362 60 H C -2.099 173.026 175.328 -0.338 0.000 1.167 60 H CA -1.633 54.022 56.048 -0.655 0.000 1.197 60 H CB 1.917 31.002 29.762 -1.128 0.000 1.840 60 H HN 0.240 nan 8.280 nan 0.000 0.540 61 P HA -0.096 nan 4.420 nan 0.000 0.221 61 P C -0.268 176.967 177.300 -0.109 0.000 1.145 61 P CA 1.217 64.125 63.100 -0.321 0.000 0.795 61 P CB 0.265 31.744 31.700 -0.368 0.000 0.775 62 N N -0.902 117.873 118.700 0.126 0.000 2.234 62 N HA 0.250 5.000 4.740 0.016 0.000 0.227 62 N C -0.072 175.494 175.510 0.093 0.000 1.151 62 N CA -0.140 52.989 53.050 0.132 0.000 0.865 62 N CB 0.349 38.924 38.487 0.147 0.000 1.066 62 N HN 0.141 nan 8.380 nan 0.000 0.515 63 I N 0.532 121.145 120.570 0.071 0.000 2.498 63 I HA 0.219 4.399 4.170 0.016 0.000 0.290 63 I C -0.109 176.025 176.117 0.028 0.000 1.032 63 I CA -1.185 60.149 61.300 0.057 0.000 1.073 63 I CB 2.222 40.215 38.000 -0.011 0.000 1.251 63 I HN -0.190 nan 8.210 nan 0.000 0.426 64 V N 6.684 126.642 119.914 0.074 0.000 2.617 64 V HA -0.051 4.079 4.120 0.016 0.000 0.304 64 V C 0.424 176.589 176.094 0.119 0.000 1.040 64 V CA 0.437 62.787 62.300 0.083 0.000 1.149 64 V CB 0.757 32.626 31.823 0.076 0.000 0.914 64 V HN 0.722 nan 8.190 nan 0.000 0.487 65 K N 5.625 126.093 120.400 0.112 0.000 2.276 65 K HA 0.353 4.682 4.320 0.016 0.000 0.285 65 K C -0.676 175.970 176.600 0.076 0.000 1.062 65 K CA -0.725 55.597 56.287 0.058 0.000 0.918 65 K CB 0.933 33.440 32.500 0.012 0.000 1.055 65 K HN 0.633 nan 8.250 nan 0.000 0.477 66 L N 6.589 127.762 121.223 -0.084 0.000 2.278 66 L HA 0.172 4.522 4.340 0.016 0.000 0.287 66 L C 0.128 176.855 176.870 -0.239 0.000 1.072 66 L CA 0.381 54.989 54.840 -0.386 0.000 0.819 66 L CB 0.641 42.441 42.059 -0.433 0.000 1.176 66 L HN 0.835 nan 8.230 nan 0.000 0.435 67 L N 2.853 123.939 121.223 -0.228 0.000 2.253 67 L HA 0.348 4.698 4.340 0.016 0.000 0.205 67 L C 0.058 176.875 176.870 -0.088 0.000 1.078 67 L CA 0.282 55.061 54.840 -0.102 0.000 0.805 67 L CB 0.007 42.047 42.059 -0.032 0.000 0.963 67 L HN 0.624 nan 8.230 nan 0.000 0.459 68 D N -1.895 118.426 120.400 -0.132 0.000 2.648 68 D HA 0.381 5.031 4.640 0.016 0.000 0.244 68 D C -1.514 174.726 176.300 -0.101 0.000 1.244 68 D CA -0.191 53.765 54.000 -0.073 0.000 0.772 68 D CB 2.787 43.591 40.800 0.008 0.000 1.379 68 D HN -0.354 nan 8.370 nan 0.000 0.428 69 V N 2.615 122.502 119.914 -0.045 0.000 2.443 69 V HA 0.498 4.628 4.120 0.016 0.000 0.293 69 V C -0.155 175.972 176.094 0.055 0.000 1.021 69 V CA -0.561 61.726 62.300 -0.021 0.000 0.848 69 V CB 1.475 33.264 31.823 -0.056 0.000 0.998 69 V HN 0.433 nan 8.190 nan 0.000 0.424 70 I N 4.809 125.446 120.570 0.112 0.000 2.359 70 I HA 0.381 4.561 4.170 0.016 0.000 0.284 70 I C -0.062 176.200 176.117 0.241 0.000 1.018 70 I CA -0.173 61.225 61.300 0.164 0.000 1.173 70 I CB 0.629 38.719 38.000 0.151 0.000 1.326 70 I HN 0.639 nan 8.210 nan 0.000 0.462 71 H N 6.129 125.247 119.070 0.079 0.000 2.581 71 H HA 0.535 5.100 4.556 0.015 0.000 0.308 71 H C -1.007 174.356 175.328 0.058 0.000 1.040 71 H CA -0.396 55.688 56.048 0.060 0.000 1.231 71 H CB 0.923 30.706 29.762 0.035 0.000 1.396 71 H HN 0.558 nan 8.280 nan 0.000 0.467 72 T N 3.022 117.582 114.554 0.010 0.000 2.865 72 T HA 0.063 4.422 4.350 0.016 0.000 0.294 72 T C 1.015 175.659 174.700 -0.093 0.000 1.119 72 T CA -0.629 61.441 62.100 -0.051 0.000 1.007 72 T CB 2.150 71.051 68.868 0.056 0.000 1.225 72 T HN 0.796 nan 8.240 nan 0.000 0.515 73 E N 2.647 122.803 120.200 -0.074 0.000 2.686 73 E HA -0.429 3.930 4.350 0.016 0.000 0.240 73 E C 0.406 176.990 176.600 -0.027 0.000 0.925 73 E CA 2.733 59.106 56.400 -0.046 0.000 1.203 73 E CB -0.694 28.997 29.700 -0.015 0.000 1.211 73 E HN 0.783 nan 8.360 nan 0.000 0.506 74 N N 0.389 119.088 118.700 -0.003 0.000 2.197 74 N HA 0.277 5.027 4.740 0.016 0.000 0.228 74 N C -0.808 174.701 175.510 -0.001 0.000 1.212 74 N CA -0.251 52.800 53.050 0.002 0.000 0.883 74 N CB 1.112 39.602 38.487 0.005 0.000 1.107 74 N HN 0.020 nan 8.380 nan 0.000 0.519 75 K N 1.139 121.543 120.400 0.005 0.000 2.513 75 K HA 0.458 4.788 4.320 0.016 0.000 0.251 75 K C -2.132 174.467 176.600 -0.003 0.000 0.939 75 K CA -0.650 55.609 56.287 -0.046 0.000 0.793 75 K CB 1.791 34.270 32.500 -0.036 0.000 1.241 75 K HN -0.097 nan 8.250 nan 0.000 0.431 76 L N 4.723 125.905 121.223 -0.068 0.000 2.349 76 L HA 0.520 4.870 4.340 0.016 0.000 0.278 76 L C -1.851 174.953 176.870 -0.109 0.000 0.996 76 L CA -0.315 54.547 54.840 0.037 0.000 0.825 76 L CB 0.794 42.914 42.059 0.101 0.000 1.243 76 L HN 0.599 nan 8.230 nan 0.000 0.412 77 Y N 5.259 125.598 120.300 0.064 0.000 2.335 77 Y HA 0.580 5.141 4.550 0.018 0.000 0.338 77 Y C -0.389 175.503 175.900 -0.013 0.000 0.977 77 Y CA -0.564 57.549 58.100 0.022 0.000 1.114 77 Y CB 1.652 40.097 38.460 -0.024 0.000 1.182 77 Y HN 0.375 nan 8.280 nan 0.000 0.463 78 L N 4.724 126.027 121.223 0.133 0.000 2.296 78 L HA 0.536 4.886 4.340 0.016 0.000 0.286 78 L C -0.832 175.993 176.870 -0.074 0.000 1.023 78 L CA -1.107 53.714 54.840 -0.032 0.000 0.812 78 L CB 1.270 43.316 42.059 -0.021 0.000 1.223 78 L HN 0.313 nan 8.230 nan 0.000 0.421 79 V N 3.883 123.665 119.914 -0.220 0.000 2.364 79 V HA 0.371 4.501 4.120 0.016 0.000 0.272 79 V C -0.204 175.740 176.094 -0.249 0.000 1.036 79 V CA -0.192 61.991 62.300 -0.196 0.000 0.880 79 V CB 0.787 32.480 31.823 -0.216 0.000 0.991 79 V HN 0.385 nan 8.190 nan 0.000 0.460 80 F N 2.290 122.225 119.950 -0.026 0.000 2.523 80 F HA 0.471 5.007 4.527 0.015 0.000 0.329 80 F C 0.833 176.649 175.800 0.026 0.000 1.061 80 F CA -1.036 56.963 58.000 -0.002 0.000 0.967 80 F CB 1.290 40.289 39.000 -0.003 0.000 1.218 80 F HN 0.629 nan 8.300 nan 0.000 0.480 81 E N 1.009 121.350 120.200 0.235 0.000 2.437 81 E HA 0.038 4.397 4.350 0.016 0.000 0.263 81 E C -1.198 175.513 176.600 0.186 0.000 1.030 81 E CA -0.292 56.212 56.400 0.172 0.000 0.934 81 E CB 0.643 30.408 29.700 0.109 0.000 0.943 81 E HN 0.469 nan 8.360 nan 0.000 0.444 82 F N 2.971 122.928 119.950 0.011 0.000 2.408 82 F HA 0.418 4.955 4.527 0.016 0.000 0.344 82 F C -1.353 174.380 175.800 -0.113 0.000 1.112 82 F CA -0.817 57.149 58.000 -0.057 0.000 1.096 82 F CB 0.635 39.583 39.000 -0.088 0.000 1.129 82 F HN 0.380 nan 8.300 nan 0.000 0.486 83 L N 6.088 126.733 121.223 -0.964 0.000 2.333 83 L HA 0.350 4.700 4.340 0.016 0.000 0.269 83 L C 1.088 177.221 176.870 -1.229 0.000 1.010 83 L CA -0.558 53.795 54.840 -0.812 0.000 0.818 83 L CB 1.767 43.603 42.059 -0.372 0.000 1.306 83 L HN 0.633 nan 8.230 nan 0.000 0.430 84 H N 0.203 118.919 119.070 -0.590 0.000 2.436 84 H HA 0.102 4.668 4.556 0.017 0.000 0.294 84 H C 0.109 175.318 175.328 -0.199 0.000 1.048 84 H CA 0.664 56.518 56.048 -0.323 0.000 1.353 84 H CB 0.850 30.576 29.762 -0.061 0.000 1.414 84 H HN 0.509 nan 8.280 nan 0.000 0.536 85 Q N 0.997 120.742 119.800 -0.092 0.000 2.522 85 Q HA 0.163 4.512 4.340 0.016 0.000 0.285 85 Q C -1.786 174.158 176.000 -0.093 0.000 0.982 85 Q CA -0.868 54.908 55.803 -0.045 0.000 0.805 85 Q CB 2.334 31.099 28.738 0.045 0.000 1.457 85 Q HN 0.224 nan 8.270 nan 0.000 0.394 86 D N 0.775 121.142 120.400 -0.055 0.000 2.332 86 D HA 0.160 4.809 4.640 0.016 0.000 0.252 86 D C 0.606 176.905 176.300 -0.002 0.000 1.050 86 D CA -0.657 53.302 54.000 -0.067 0.000 0.970 86 D CB 0.885 41.642 40.800 -0.072 0.000 1.141 86 D HN 0.464 nan 8.370 nan 0.000 0.485 87 L N 0.435 121.642 121.223 -0.027 0.000 2.141 87 L HA -0.048 4.302 4.340 0.016 0.000 0.209 87 L C 1.962 178.917 176.870 0.141 0.000 1.094 87 L CA 1.740 56.617 54.840 0.062 0.000 0.763 87 L CB -0.836 41.217 42.059 -0.010 0.000 0.908 87 L HN 0.556 nan 8.230 nan 0.000 0.437 88 K N 0.235 120.679 120.400 0.074 0.000 2.009 88 K HA -0.219 4.111 4.320 0.016 0.000 0.210 88 K C 2.114 178.771 176.600 0.095 0.000 1.049 88 K CA 1.917 58.254 56.287 0.083 0.000 0.929 88 K CB -0.218 32.312 32.500 0.051 0.000 0.714 88 K HN 0.193 nan 8.250 nan 0.000 0.440 89 K N -0.837 119.617 120.400 0.090 0.000 2.148 89 K HA -0.049 4.280 4.320 0.016 0.000 0.204 89 K C 1.914 178.597 176.600 0.138 0.000 1.050 89 K CA 1.263 57.605 56.287 0.091 0.000 0.942 89 K CB -0.328 32.217 32.500 0.074 0.000 0.724 89 K HN 0.147 nan 8.250 nan 0.000 0.446 90 F N 1.070 121.041 119.950 0.035 0.000 2.134 90 F HA -0.137 4.399 4.527 0.016 0.000 0.299 90 F C 1.811 177.664 175.800 0.088 0.000 1.097 90 F CA 1.466 59.504 58.000 0.064 0.000 1.264 90 F CB -0.070 38.987 39.000 0.096 0.000 1.001 90 F HN -0.052 nan 8.300 nan 0.000 0.479 91 M N -0.217 119.422 119.600 0.065 0.000 2.159 91 M HA -0.209 4.281 4.480 0.016 0.000 0.263 91 M C 1.707 177.971 176.300 -0.060 0.000 1.063 91 M CA 1.687 56.975 55.300 -0.020 0.000 1.110 91 M CB -0.582 32.066 32.600 0.081 0.000 1.374 91 M HN 0.023 nan 8.290 nan 0.000 0.411 92 D N 0.688 121.078 120.400 -0.016 0.000 2.117 92 D HA -0.081 4.569 4.640 0.016 0.000 0.197 92 D C 1.941 178.208 176.300 -0.054 0.000 0.987 92 D CA 1.562 55.551 54.000 -0.018 0.000 0.829 92 D CB -0.190 40.617 40.800 0.012 0.000 0.961 92 D HN 0.332 nan 8.370 nan 0.000 0.460 93 A N 0.185 122.954 122.820 -0.086 0.000 2.121 93 A HA -0.048 4.281 4.320 0.016 0.000 0.218 93 A C 1.992 179.467 177.584 -0.181 0.000 1.154 93 A CA 0.935 52.903 52.037 -0.115 0.000 0.679 93 A CB -0.062 18.881 19.000 -0.096 0.000 0.795 93 A HN 0.089 nan 8.150 nan 0.000 0.458 94 S N -0.312 115.245 115.700 -0.239 0.000 2.614 94 S HA 0.395 4.875 4.470 0.016 0.000 0.230 94 S C 1.671 176.224 174.600 -0.077 0.000 0.952 94 S CA 0.298 58.391 58.200 -0.178 0.000 0.949 94 S CB 0.178 63.212 63.200 -0.275 0.000 0.786 94 S HN 0.704 nan 8.310 nan 0.000 0.478 95 A N 1.500 124.281 122.820 -0.066 0.000 1.972 95 A HA -0.004 4.326 4.320 0.016 0.000 0.219 95 A C 1.902 179.468 177.584 -0.030 0.000 1.169 95 A CA 1.130 53.143 52.037 -0.042 0.000 0.635 95 A CB -0.432 18.548 19.000 -0.033 0.000 0.810 95 A HN 0.517 nan 8.150 nan 0.000 0.446 96 L N -0.870 120.339 121.223 -0.023 0.000 2.131 96 L HA -0.076 4.273 4.340 0.016 0.000 0.206 96 L C 2.747 179.610 176.870 -0.012 0.000 1.087 96 L CA 1.766 56.597 54.840 -0.015 0.000 0.767 96 L CB -0.151 41.902 42.059 -0.010 0.000 0.917 96 L HN 0.666 nan 8.230 nan 0.000 0.441 97 T N -4.455 110.097 114.554 -0.004 0.000 2.969 97 T HA 0.432 4.792 4.350 0.016 0.000 0.250 97 T C 0.904 175.586 174.700 -0.030 0.000 1.021 97 T CA 0.313 62.408 62.100 -0.008 0.000 1.003 97 T CB 0.769 69.647 68.868 0.017 0.000 1.040 97 T HN 0.402 nan 8.240 nan 0.000 0.492 98 G N 1.446 110.228 108.800 -0.030 0.000 2.757 98 G HA2 -0.045 3.924 3.960 0.016 0.000 0.638 98 G HA3 -0.045 3.924 3.960 0.016 0.000 0.638 98 G C -0.773 174.070 174.900 -0.094 0.000 1.344 98 G CA -0.561 44.509 45.100 -0.051 0.000 0.855 98 G HN 0.649 nan 8.290 nan 0.000 0.537 99 I N 1.808 122.327 120.570 -0.086 0.000 2.342 99 I HA 0.320 4.499 4.170 0.016 0.000 0.291 99 I C -1.800 174.224 176.117 -0.155 0.000 1.010 99 I CA -1.889 59.335 61.300 -0.125 0.000 1.308 99 I CB 1.587 39.630 38.000 0.072 0.000 1.400 99 I HN 0.217 nan 8.210 nan 0.000 0.488 100 P HA -0.049 nan 4.420 nan 0.000 0.264 100 P C 0.918 178.164 177.300 -0.089 0.000 1.183 100 P CA -0.159 62.829 63.100 -0.186 0.000 0.763 100 P CB 0.719 32.282 31.700 -0.229 0.000 0.807 101 L N 5.634 126.831 121.223 -0.044 0.000 2.043 101 L HA -0.130 4.220 4.340 0.016 0.000 0.212 101 L C -0.854 176.000 176.870 -0.027 0.000 1.075 101 L CA 2.622 57.467 54.840 0.008 0.000 0.752 101 L CB -1.817 40.254 42.059 0.021 0.000 0.891 101 L HN 0.358 nan 8.230 nan 0.000 0.432 102 P HA -0.171 nan 4.420 nan 0.000 0.219 102 P C 1.747 178.981 177.300 -0.111 0.000 1.146 102 P CA 1.051 64.096 63.100 -0.092 0.000 0.808 102 P CB 0.069 31.716 31.700 -0.087 0.000 0.779 103 L N -1.208 119.927 121.223 -0.146 0.000 2.127 103 L HA 0.003 4.353 4.340 0.016 0.000 0.203 103 L C 2.166 178.847 176.870 -0.314 0.000 1.080 103 L CA 1.330 55.984 54.840 -0.309 0.000 0.768 103 L CB -0.836 41.038 42.059 -0.308 0.000 0.924 103 L HN -0.165 nan 8.230 nan 0.000 0.444 104 I N -0.379 120.158 120.570 -0.055 0.000 2.163 104 I HA -0.366 3.814 4.170 0.016 0.000 0.243 104 I C 2.538 178.781 176.117 0.210 0.000 1.085 104 I CA 1.679 63.066 61.300 0.146 0.000 1.347 104 I CB -0.440 37.709 38.000 0.249 0.000 1.044 104 I HN 0.276 nan 8.210 nan 0.000 0.408 105 K N 0.576 121.074 120.400 0.162 0.000 2.026 105 K HA -0.230 4.100 4.320 0.016 0.000 0.208 105 K C 2.399 179.149 176.600 0.251 0.000 1.048 105 K CA 1.926 58.328 56.287 0.191 0.000 0.929 105 K CB -0.157 32.261 32.500 -0.137 0.000 0.713 105 K HN 0.163 nan 8.250 nan 0.000 0.439 106 S N -0.499 115.257 115.700 0.093 0.000 2.359 106 S HA -0.173 4.307 4.470 0.016 0.000 0.224 106 S C 1.960 176.718 174.600 0.263 0.000 1.035 106 S CA 1.130 59.401 58.200 0.118 0.000 1.018 106 S CB -0.400 62.796 63.200 -0.007 0.000 0.876 106 S HN 0.385 nan 8.310 nan 0.000 0.448 107 Y N 1.079 121.446 120.300 0.112 0.000 2.145 107 Y HA 0.007 4.567 4.550 0.017 0.000 0.286 107 Y C 2.343 178.290 175.900 0.079 0.000 1.145 107 Y CA 0.607 58.752 58.100 0.076 0.000 1.148 107 Y CB -1.339 37.166 38.460 0.075 0.000 0.981 107 Y HN 0.302 nan 8.280 nan 0.000 0.507 108 L N -0.907 120.495 121.223 0.299 0.000 2.046 108 L HA -0.215 4.134 4.340 0.016 0.000 0.208 108 L C 2.255 179.200 176.870 0.124 0.000 1.077 108 L CA 1.475 56.429 54.840 0.190 0.000 0.747 108 L CB -1.116 41.013 42.059 0.118 0.000 0.896 108 L HN 0.113 nan 8.230 nan 0.000 0.432 109 F N 0.207 120.095 119.950 -0.104 0.000 2.095 109 F HA -0.268 4.269 4.527 0.017 0.000 0.298 109 F C 2.519 178.173 175.800 -0.243 0.000 1.104 109 F CA 2.023 59.701 58.000 -0.536 0.000 1.232 109 F CB -0.374 38.282 39.000 -0.573 0.000 0.987 109 F HN 0.233 nan 8.300 nan 0.000 0.475 110 Q N -0.125 119.650 119.800 -0.040 0.000 2.079 110 Q HA -0.172 4.178 4.340 0.016 0.000 0.200 110 Q C 2.371 178.310 176.000 -0.102 0.000 0.974 110 Q CA 1.730 57.491 55.803 -0.070 0.000 0.840 110 Q CB -0.309 28.460 28.738 0.051 0.000 0.898 110 Q HN 0.453 nan 8.270 nan 0.000 0.430 111 L N 0.286 121.467 121.223 -0.071 0.000 2.046 111 L HA -0.215 4.135 4.340 0.016 0.000 0.208 111 L C 2.279 179.073 176.870 -0.127 0.000 1.077 111 L CA 0.951 55.737 54.840 -0.090 0.000 0.747 111 L CB -0.395 41.630 42.059 -0.058 0.000 0.896 111 L HN 0.254 nan 8.230 nan 0.000 0.432 112 L N -0.888 120.242 121.223 -0.155 0.000 2.083 112 L HA -0.235 4.115 4.340 0.016 0.000 0.209 112 L C 2.725 179.462 176.870 -0.222 0.000 1.083 112 L CA 1.244 55.982 54.840 -0.171 0.000 0.752 112 L CB -0.471 41.477 42.059 -0.186 0.000 0.899 112 L HN 0.331 nan 8.230 nan 0.000 0.433 113 Q N -0.362 119.255 119.800 -0.304 0.000 2.050 113 Q HA -0.167 4.183 4.340 0.016 0.000 0.202 113 Q C 2.324 178.149 176.000 -0.291 0.000 0.980 113 Q CA 1.571 57.223 55.803 -0.251 0.000 0.840 113 Q CB -0.443 28.181 28.738 -0.190 0.000 0.898 113 Q HN 0.618 nan 8.270 nan 0.000 0.424 114 G N 0.879 109.517 108.800 -0.270 0.000 2.418 114 G HA2 -0.253 3.717 3.960 0.016 0.000 0.217 114 G HA3 -0.253 3.717 3.960 0.016 0.000 0.217 114 G C 1.355 176.137 174.900 -0.197 0.000 1.158 114 G CA 0.585 45.488 45.100 -0.328 0.000 0.771 114 G HN 0.207 nan 8.290 nan 0.000 0.545 115 L N 1.204 122.317 121.223 -0.183 0.000 2.072 115 L HA 0.252 4.602 4.340 0.016 0.000 0.205 115 L C 3.107 179.786 176.870 -0.317 0.000 1.079 115 L CA 1.894 56.576 54.840 -0.263 0.000 0.752 115 L CB -0.687 41.223 42.059 -0.248 0.000 0.906 115 L HN 0.235 nan 8.230 nan 0.000 0.436 116 A N -1.117 121.613 122.820 -0.150 0.000 1.940 116 A HA -0.284 4.046 4.320 0.016 0.000 0.219 116 A C 2.283 179.890 177.584 0.038 0.000 1.176 116 A CA 1.919 53.941 52.037 -0.025 0.000 0.631 116 A CB -1.145 17.853 19.000 -0.004 0.000 0.814 116 A HN 0.500 nan 8.150 nan 0.000 0.446 117 F N 0.281 120.140 119.950 -0.153 0.000 2.102 117 F HA -0.243 4.293 4.527 0.016 0.000 0.298 117 F C 2.565 178.418 175.800 0.088 0.000 1.105 117 F CA 1.729 59.691 58.000 -0.064 0.000 1.239 117 F CB -0.532 38.238 39.000 -0.384 0.000 0.991 117 F HN 0.318 nan 8.300 nan 0.000 0.474 118 C N -0.052 119.352 119.300 0.173 0.000 2.393 118 C HA -0.253 4.217 4.460 0.016 0.000 0.276 118 C C 2.671 177.816 174.990 0.257 0.000 1.215 118 C CA 1.782 60.923 59.018 0.205 0.000 1.743 118 C CB -1.759 26.106 27.740 0.208 0.000 2.044 118 C HN 0.548 nan 8.230 nan 0.000 0.464 119 H N -0.425 118.768 119.070 0.205 0.000 2.389 119 H HA -0.110 4.456 4.556 0.016 0.000 0.299 119 H C 2.410 177.821 175.328 0.139 0.000 1.081 119 H CA 1.272 57.473 56.048 0.254 0.000 1.345 119 H CB -0.074 29.817 29.762 0.216 0.000 1.393 119 H HN 0.380 nan 8.280 nan 0.000 0.520 120 S N -0.151 115.628 115.700 0.132 0.000 2.474 120 S HA -0.100 4.379 4.470 0.016 0.000 0.235 120 S C 0.540 174.926 174.600 -0.357 0.000 0.997 120 S CA 0.852 58.990 58.200 -0.103 0.000 0.949 120 S CB -0.056 63.033 63.200 -0.184 0.000 0.766 120 S HN 0.508 nan 8.310 nan 0.000 0.517 121 H N 0.450 119.391 119.070 -0.216 0.000 2.472 121 H HA 0.283 4.849 4.556 0.016 0.000 0.287 121 H C 0.317 175.508 175.328 -0.229 0.000 1.112 121 H CA -0.386 55.517 56.048 -0.242 0.000 1.021 121 H CB 0.063 29.647 29.762 -0.298 0.000 1.635 121 H HN 0.195 nan 8.280 nan 0.000 0.559 122 R N -1.582 118.749 120.500 -0.282 0.000 3.502 122 R HA -0.155 4.194 4.340 0.016 0.000 0.266 122 R C -1.535 174.397 176.300 -0.612 0.000 1.077 122 R CA 0.503 56.050 56.100 -0.922 0.000 0.718 122 R CB -3.277 26.452 30.300 -0.952 0.000 1.120 122 R HN 0.141 nan 8.270 nan 0.000 0.457 123 V N 1.207 121.160 119.914 0.066 0.000 2.448 123 V HA 0.470 4.600 4.120 0.016 0.000 0.295 123 V C 0.537 176.992 176.094 0.601 0.000 1.025 123 V CA -0.868 61.618 62.300 0.311 0.000 0.859 123 V CB 1.782 33.772 31.823 0.279 0.000 0.988 123 V HN 0.306 nan 8.190 nan 0.000 0.431 124 L N 4.217 125.764 121.223 0.540 0.000 2.289 124 L HA 0.460 4.810 4.340 0.016 0.000 0.285 124 L C 1.398 178.441 176.870 0.288 0.000 1.049 124 L CA -0.568 54.529 54.840 0.428 0.000 0.804 124 L CB 1.064 43.296 42.059 0.290 0.000 1.195 124 L HN 0.745 nan 8.230 nan 0.000 0.428 125 H N 4.578 123.736 119.070 0.147 0.000 2.294 125 H HA 0.022 4.589 4.556 0.018 0.000 0.306 125 H C 0.710 175.997 175.328 -0.068 0.000 1.065 125 H CA 1.519 57.505 56.048 -0.104 0.000 1.343 125 H CB 0.532 30.131 29.762 -0.270 0.000 1.396 125 H HN 0.619 nan 8.280 nan 0.000 0.506 126 R N -0.295 120.323 120.500 0.197 0.000 3.919 126 R HA -0.170 4.180 4.340 0.016 0.000 0.412 126 R C -0.700 175.666 176.300 0.110 0.000 1.102 126 R CA 1.021 57.193 56.100 0.120 0.000 1.082 126 R CB -1.763 28.583 30.300 0.076 0.000 1.671 126 R HN 0.351 nan 8.270 nan 0.000 0.540 127 D N 0.274 120.835 120.400 0.267 0.000 3.216 127 D HA 0.213 4.863 4.640 0.016 0.000 0.348 127 D C -0.691 175.664 176.300 0.092 0.000 1.407 127 D CA -0.221 53.870 54.000 0.151 0.000 0.744 127 D CB 0.370 41.202 40.800 0.053 0.000 1.264 127 D HN 0.107 nan 8.370 nan 0.000 0.543 128 L N 2.192 123.390 121.223 -0.042 0.000 2.456 128 L HA 0.279 4.629 4.340 0.016 0.000 0.277 128 L C 0.511 177.170 176.870 -0.353 0.000 1.124 128 L CA 0.393 55.065 54.840 -0.280 0.000 0.880 128 L CB 0.043 41.956 42.059 -0.244 0.000 1.192 128 L HN 0.101 nan 8.230 nan 0.000 0.463 129 K N 2.589 122.720 120.400 -0.449 0.000 2.536 129 K HA 0.500 4.830 4.320 0.016 0.000 0.269 129 K C -2.740 173.614 176.600 -0.409 0.000 0.965 129 K CA -1.787 54.045 56.287 -0.759 0.000 0.860 129 K CB 1.781 33.888 32.500 -0.654 0.000 1.423 129 K HN -0.144 nan 8.250 nan 0.000 0.438 130 P HA -0.145 nan 4.420 nan 0.000 0.219 130 P C 0.684 177.918 177.300 -0.109 0.000 1.146 130 P CA 1.163 64.185 63.100 -0.130 0.000 0.808 130 P CB 0.195 31.890 31.700 -0.008 0.000 0.779 131 Q N -1.038 118.692 119.800 -0.116 0.000 2.291 131 Q HA -0.070 4.280 4.340 0.016 0.000 0.205 131 Q C 1.196 177.124 176.000 -0.119 0.000 0.970 131 Q CA 1.042 56.787 55.803 -0.097 0.000 0.876 131 Q CB -0.649 28.037 28.738 -0.088 0.000 0.935 131 Q HN 0.239 nan 8.270 nan 0.000 0.455 132 N N -0.568 118.045 118.700 -0.145 0.000 2.268 132 N HA 0.151 4.901 4.740 0.016 0.000 0.204 132 N C -0.897 174.518 175.510 -0.159 0.000 1.124 132 N CA 0.204 53.172 53.050 -0.136 0.000 0.838 132 N CB 0.637 39.057 38.487 -0.111 0.000 0.994 132 N HN 0.175 nan 8.380 nan 0.000 0.489 133 L N 1.279 122.401 121.223 -0.167 0.000 2.319 133 L HA 0.496 4.846 4.340 0.016 0.000 0.281 133 L C -0.605 176.151 176.870 -0.189 0.000 1.005 133 L CA -0.457 54.273 54.840 -0.183 0.000 0.828 133 L CB 1.665 43.609 42.059 -0.191 0.000 1.227 133 L HN -0.250 nan 8.230 nan 0.000 0.415 134 L N 5.139 126.244 121.223 -0.197 0.000 2.329 134 L HA 0.657 5.007 4.340 0.016 0.000 0.279 134 L C -0.223 176.501 176.870 -0.245 0.000 1.014 134 L CA -0.750 53.965 54.840 -0.207 0.000 0.814 134 L CB 2.215 44.156 42.059 -0.198 0.000 1.257 134 L HN 0.559 nan 8.230 nan 0.000 0.424 135 I N -0.182 120.238 120.570 -0.250 0.000 2.693 135 I HA 0.642 4.822 4.170 0.016 0.000 0.303 135 I C -0.781 175.257 176.117 -0.132 0.000 1.025 135 I CA -0.645 60.495 61.300 -0.266 0.000 1.086 135 I CB 2.038 39.793 38.000 -0.408 0.000 1.268 135 I HN 0.614 nan 8.210 nan 0.000 0.440 136 N N 1.269 119.924 118.700 -0.074 0.000 2.619 136 N HA 0.336 5.086 4.740 0.016 0.000 0.294 136 N C 0.534 175.972 175.510 -0.119 0.000 1.279 136 N CA -0.185 52.884 53.050 0.032 0.000 0.867 136 N CB 0.684 39.242 38.487 0.118 0.000 1.329 136 N HN 0.744 nan 8.380 nan 0.000 0.557 137 T N -3.846 110.543 114.554 -0.276 0.000 3.118 137 T HA 0.102 4.461 4.350 0.016 0.000 0.260 137 T C 0.447 175.083 174.700 -0.105 0.000 1.139 137 T CA 0.667 62.609 62.100 -0.263 0.000 1.085 137 T CB -0.188 68.450 68.868 -0.384 0.000 0.934 137 T HN 0.469 nan 8.240 nan 0.000 0.518 138 E N 0.617 120.785 120.200 -0.054 0.000 2.481 138 E HA 0.282 4.642 4.350 0.016 0.000 0.198 138 E C 1.525 178.128 176.600 0.006 0.000 1.027 138 E CA 0.515 56.905 56.400 -0.015 0.000 0.900 138 E CB 0.543 30.243 29.700 0.000 0.000 0.993 138 E HN 0.697 nan 8.360 nan 0.000 0.482 139 G N 0.958 109.771 108.800 0.021 0.000 2.184 139 G HA2 -0.218 3.752 3.960 0.016 0.000 0.206 139 G HA3 -0.218 3.752 3.960 0.016 0.000 0.206 139 G C 0.500 175.488 174.900 0.148 0.000 0.995 139 G CA 0.011 45.160 45.100 0.081 0.000 0.651 139 G HN 0.444 nan 8.290 nan 0.000 0.511 140 A N -0.143 122.714 122.820 0.063 0.000 2.351 140 A HA 0.801 5.131 4.320 0.016 0.000 0.257 140 A C 0.051 177.594 177.584 -0.068 0.000 1.087 140 A CA 0.346 52.398 52.037 0.026 0.000 0.798 140 A CB 0.797 19.791 19.000 -0.011 0.000 1.033 140 A HN 1.391 nan 8.150 nan 0.000 0.488 141 I N 0.476 120.972 120.570 -0.123 0.000 2.647 141 I HA 0.539 4.719 4.170 0.016 0.000 0.295 141 I C -0.935 175.088 176.117 -0.157 0.000 1.078 141 I CA -0.604 60.524 61.300 -0.288 0.000 1.048 141 I CB 1.783 39.424 38.000 -0.599 0.000 1.239 141 I HN 0.700 nan 8.210 nan 0.000 0.421 142 K N 7.467 127.776 120.400 -0.152 0.000 2.464 142 K HA 0.513 4.843 4.320 0.016 0.000 0.253 142 K C -1.440 175.121 176.600 -0.065 0.000 0.933 142 K CA -0.856 55.386 56.287 -0.074 0.000 0.801 142 K CB 2.521 34.992 32.500 -0.048 0.000 1.271 142 K HN 0.510 nan 8.250 nan 0.000 0.430 143 L N 2.254 123.479 121.223 0.003 0.000 2.410 143 L HA 0.379 4.728 4.340 0.016 0.000 0.273 143 L C 0.232 177.234 176.870 0.219 0.000 1.152 143 L CA -0.103 54.757 54.840 0.034 0.000 0.855 143 L CB 0.642 42.761 42.059 0.098 0.000 1.129 143 L HN 0.765 nan 8.230 nan 0.000 0.463 144 A N 2.250 125.143 122.820 0.122 0.000 2.485 144 A HA 0.562 4.892 4.320 0.016 0.000 0.292 144 A C -0.564 177.128 177.584 0.180 0.000 1.147 144 A CA -0.444 51.692 52.037 0.164 0.000 0.750 144 A CB 1.316 20.285 19.000 -0.051 0.000 1.331 144 A HN 0.735 nan 8.150 nan 0.000 0.419 145 D N -1.273 119.200 120.400 0.120 0.000 3.620 145 D HA -0.148 4.502 4.640 0.016 0.000 0.237 145 D C -0.784 175.520 176.300 0.006 0.000 1.111 145 D CA 0.654 54.683 54.000 0.049 0.000 1.070 145 D CB -1.043 39.730 40.800 -0.046 0.000 0.891 145 D HN 0.421 nan 8.370 nan 0.000 0.412 146 F N 0.392 120.324 119.950 -0.030 0.000 2.663 146 F HA 0.330 4.866 4.527 0.015 0.000 0.299 146 F C 2.245 178.031 175.800 -0.023 0.000 1.143 146 F CA 0.295 58.228 58.000 -0.112 0.000 1.387 146 F CB 0.417 39.416 39.000 -0.002 0.000 1.019 146 F HN 0.361 nan 8.300 nan 0.000 0.523 147 G N -0.300 108.604 108.800 0.173 0.000 2.448 147 G HA2 -0.183 3.787 3.960 0.016 0.000 0.219 147 G HA3 -0.183 3.787 3.960 0.016 0.000 0.219 147 G C 1.408 176.349 174.900 0.069 0.000 1.127 147 G CA 0.610 45.846 45.100 0.226 0.000 0.766 147 G HN 0.210 nan 8.290 nan 0.000 0.552 148 L N 0.641 121.845 121.223 -0.031 0.000 2.667 148 L HA 0.519 4.869 4.340 0.016 0.000 0.232 148 L C 1.640 178.468 176.870 -0.070 0.000 1.138 148 L CA -0.932 53.879 54.840 -0.049 0.000 0.921 148 L CB -0.468 41.554 42.059 -0.062 0.000 1.180 148 L HN 0.213 nan 8.230 nan 0.000 0.487 149 A N 0.463 123.233 122.820 -0.084 0.000 2.327 149 A HA 0.571 4.901 4.320 0.016 0.000 0.255 149 A C 0.239 177.850 177.584 0.046 0.000 1.099 149 A CA -0.145 51.880 52.037 -0.020 0.000 0.801 149 A CB 0.377 19.445 19.000 0.113 0.000 1.062 149 A HN 0.293 nan 8.150 nan 0.000 0.496 150 R N -0.479 120.065 120.500 0.074 0.000 2.535 150 R HA 0.553 4.902 4.340 0.016 0.000 0.274 150 R C -0.921 175.404 176.300 0.042 0.000 1.090 150 R CA 0.371 56.474 56.100 0.005 0.000 0.930 150 R CB 1.043 31.282 30.300 -0.102 0.000 1.223 150 R HN 1.180 nan 8.270 nan 0.000 0.441 151 A N 5.068 127.881 122.820 -0.012 0.000 2.409 151 A HA 0.500 4.830 4.320 0.016 0.000 0.267 151 A C -0.465 177.079 177.584 -0.067 0.000 1.127 151 A CA -0.330 51.678 52.037 -0.049 0.000 0.795 151 A CB -0.453 18.510 19.000 -0.062 0.000 1.061 151 A HN 0.619 nan 8.150 nan 0.000 0.502 152 F N 1.595 121.494 119.950 -0.085 0.000 2.509 152 F HA 0.873 5.408 4.527 0.013 0.000 0.334 152 F C 0.542 176.369 175.800 0.046 0.000 1.060 152 F CA -0.786 57.181 58.000 -0.056 0.000 0.997 152 F CB 0.832 39.831 39.000 -0.001 0.000 1.271 152 F HN 0.618 nan 8.300 nan 0.000 0.488 153 G N -0.247 108.768 108.800 0.358 0.000 2.537 153 G HA2 0.596 4.566 3.960 0.016 0.000 0.323 153 G HA3 0.596 4.566 3.960 0.016 0.000 0.323 153 G C -1.936 173.140 174.900 0.293 0.000 1.207 153 G CA -1.081 44.138 45.100 0.199 0.000 0.976 153 G HN 0.668 nan 8.290 nan 0.000 0.487 154 V N 1.961 121.965 119.914 0.149 0.000 2.407 154 V HA 0.370 4.500 4.120 0.016 0.000 0.291 154 V C -1.688 174.430 176.094 0.040 0.000 1.018 154 V CA -1.002 61.371 62.300 0.122 0.000 0.842 154 V CB 0.948 32.830 31.823 0.099 0.000 0.996 154 V HN 0.729 nan 8.190 nan 0.000 0.426 155 P HA 0.424 nan 4.420 nan 0.000 0.274 155 P C -0.330 176.944 177.300 -0.044 0.000 1.256 155 P CA -0.448 62.624 63.100 -0.047 0.000 0.795 155 P CB 0.478 32.091 31.700 -0.144 0.000 1.038 156 V N -1.232 118.625 119.914 -0.095 0.000 2.963 156 V HA 0.250 4.380 4.120 0.016 0.000 0.306 156 V C 0.515 176.451 176.094 -0.263 0.000 1.077 156 V CA -0.397 61.866 62.300 -0.062 0.000 1.124 156 V CB 0.052 31.814 31.823 -0.102 0.000 0.987 156 V HN 0.382 nan 8.190 nan 0.000 0.487 157 R N 1.323 121.632 120.500 -0.317 0.000 2.606 157 R HA 0.466 4.816 4.340 0.016 0.000 0.249 157 R C -0.015 175.888 176.300 -0.662 0.000 1.127 157 R CA -0.677 55.237 56.100 -0.310 0.000 1.133 157 R CB 0.932 31.127 30.300 -0.175 0.000 1.243 157 R HN 0.843 nan 8.270 nan 0.000 0.558 158 T N 2.006 116.371 114.554 -0.315 0.000 2.853 158 T HA 0.166 4.526 4.350 0.016 0.000 0.298 158 T C -0.664 173.753 174.700 -0.471 0.000 0.978 158 T CA 0.529 62.380 62.100 -0.414 0.000 1.152 158 T CB -0.050 68.662 68.868 -0.260 0.000 0.914 158 T HN 0.201 nan 8.240 nan 0.000 0.539 162 E N 2.425 122.583 120.200 -0.071 0.000 2.557 162 E HA -0.036 4.323 4.350 0.016 0.000 0.342 162 E C 0.620 177.115 176.600 -0.174 0.000 0.840 162 E CA 1.271 57.580 56.400 -0.152 0.000 1.962 162 E CB -0.446 29.226 29.700 -0.046 0.000 0.849 162 E HN 0.426 nan 8.360 nan 0.000 0.579 163 V N -2.529 117.336 119.914 -0.081 0.000 3.493 163 V HA -0.118 4.012 4.120 0.016 0.000 0.498 163 V C -0.436 175.604 176.094 -0.089 0.000 0.682 163 V CA 0.040 62.296 62.300 -0.073 0.000 2.046 163 V CB -1.891 29.896 31.823 -0.059 0.000 2.479 163 V HN 1.327 nan 8.190 nan 0.000 0.507 164 V N 2.929 122.827 119.914 -0.027 0.000 3.401 164 V HA -0.110 4.020 4.120 0.016 0.000 0.488 164 V C 0.748 176.872 176.094 0.051 0.000 0.682 164 V CA 0.745 63.064 62.300 0.031 0.000 2.033 164 V CB -1.513 30.343 31.823 0.055 0.000 2.477 164 V HN 2.093 nan 8.190 nan 0.000 0.503 165 T N 5.967 120.577 114.554 0.094 0.000 2.934 165 T HA 0.183 4.543 4.350 0.016 0.000 0.306 165 T C 1.132 175.922 174.700 0.150 0.000 1.042 165 T CA 0.533 62.688 62.100 0.091 0.000 1.145 165 T CB 0.784 69.717 68.868 0.109 0.000 0.982 165 T HN 0.939 nan 8.240 nan 0.000 0.544 166 L N 3.591 124.841 121.223 0.045 0.000 2.021 166 L HA -0.117 4.233 4.340 0.016 0.000 0.215 166 L C 1.830 178.832 176.870 0.219 0.000 1.074 166 L CA 1.969 56.860 54.840 0.085 0.000 0.760 166 L CB -0.656 41.432 42.059 0.048 0.000 0.889 166 L HN 0.755 nan 8.230 nan 0.000 0.433 167 W N -1.117 120.155 121.300 -0.046 0.000 2.421 167 W HA -0.150 4.520 4.660 0.018 0.000 0.270 167 W C 1.858 178.139 176.519 -0.397 0.000 1.233 167 W CA 0.759 57.941 57.345 -0.272 0.000 1.226 167 W CB -1.047 28.101 29.460 -0.520 0.000 1.121 167 W HN 0.304 nan 8.180 nan 0.000 0.579 168 Y N -1.060 119.472 120.300 0.386 0.000 2.531 168 Y HA 0.258 4.817 4.550 0.015 0.000 0.249 168 Y C 1.225 177.359 175.900 0.390 0.000 1.168 168 Y CA -0.606 57.713 58.100 0.364 0.000 1.226 168 Y CB -0.290 38.313 38.460 0.238 0.000 1.177 168 Y HN -0.341 nan 8.280 nan 0.000 0.527 169 R N 1.859 122.554 120.500 0.326 0.000 2.298 169 R HA 0.571 4.921 4.340 0.016 0.000 0.310 169 R C 0.067 176.281 176.300 -0.145 0.000 1.068 169 R CA -0.256 55.910 56.100 0.109 0.000 0.957 169 R CB 0.487 30.799 30.300 0.020 0.000 1.003 169 R HN 0.204 nan 8.270 nan 0.000 0.454 170 A N 6.253 128.863 122.820 -0.350 0.000 2.425 170 A HA 0.236 4.566 4.320 0.016 0.000 0.242 170 A C -1.572 175.621 177.584 -0.651 0.000 1.077 170 A CA -1.342 50.123 52.037 -0.954 0.000 0.781 170 A CB 0.188 18.915 19.000 -0.455 0.000 1.020 170 A HN 0.733 nan 8.150 nan 0.000 0.494 171 P HA -0.215 nan 4.420 nan 0.000 0.218 171 P C 1.035 178.437 177.300 0.169 0.000 1.148 171 P CA 1.609 64.602 63.100 -0.179 0.000 0.822 171 P CB 0.047 31.777 31.700 0.050 0.000 0.784 172 E N 0.491 120.805 120.200 0.190 0.000 2.204 172 E HA -0.121 4.239 4.350 0.016 0.000 0.194 172 E C 2.059 178.782 176.600 0.205 0.000 0.989 172 E CA 0.895 57.505 56.400 0.349 0.000 0.824 172 E CB -1.089 28.833 29.700 0.371 0.000 0.756 172 E HN 0.308 nan 8.360 nan 0.000 0.477 173 I N 1.005 121.622 120.570 0.078 0.000 2.277 173 I HA -0.198 3.982 4.170 0.016 0.000 0.243 173 I C 2.684 178.895 176.117 0.157 0.000 1.094 173 I CA 0.647 62.000 61.300 0.088 0.000 1.393 173 I CB -0.266 37.671 38.000 -0.105 0.000 1.078 173 I HN -0.015 nan 8.210 nan 0.000 0.417 174 L N 0.340 121.596 121.223 0.055 0.000 2.081 174 L HA -0.217 4.133 4.340 0.016 0.000 0.212 174 L C 2.164 179.114 176.870 0.133 0.000 1.080 174 L CA 1.401 56.275 54.840 0.057 0.000 0.754 174 L CB -0.407 41.627 42.059 -0.043 0.000 0.893 174 L HN 0.298 nan 8.230 nan 0.000 0.433 175 L N -0.629 120.695 121.223 0.168 0.000 2.591 175 L HA 0.172 4.522 4.340 0.016 0.000 0.228 175 L C 1.302 178.241 176.870 0.115 0.000 1.133 175 L CA 0.380 55.328 54.840 0.180 0.000 0.880 175 L CB -0.261 41.916 42.059 0.197 0.000 1.033 175 L HN 0.452 nan 8.230 nan 0.000 0.450 176 G N -0.143 108.725 108.800 0.114 0.000 2.160 176 G HA2 -0.318 3.652 3.960 0.016 0.000 0.244 176 G HA3 -0.318 3.652 3.960 0.016 0.000 0.244 176 G C 0.385 175.257 174.900 -0.047 0.000 1.022 176 G CA 0.093 45.168 45.100 -0.042 0.000 0.741 176 G HN 0.360 nan 8.290 nan 0.000 0.508 177 C N 0.171 119.506 119.300 0.058 0.000 2.502 177 C HA 0.266 4.736 4.460 0.016 0.000 0.404 177 C C 2.420 177.395 174.990 -0.024 0.000 1.409 177 C CA 1.101 60.150 59.018 0.052 0.000 1.648 177 C CB 0.298 28.142 27.740 0.173 0.000 2.571 177 C HN 0.685 nan 8.230 nan 0.000 0.601 178 K N 2.651 122.949 120.400 -0.169 0.000 2.097 178 K HA -0.095 4.235 4.320 0.016 0.000 0.206 178 K C -0.372 175.927 176.600 -0.502 0.000 1.049 178 K CA 1.547 57.586 56.287 -0.414 0.000 0.933 178 K CB -0.009 32.095 32.500 -0.660 0.000 0.717 178 K HN 0.777 nan 8.250 nan 0.000 0.442 179 Y N -0.359 119.916 120.300 -0.043 0.000 2.429 179 Y HA 0.307 4.867 4.550 0.016 0.000 0.342 179 Y C -0.459 175.460 175.900 0.032 0.000 1.004 179 Y CA -1.385 56.643 58.100 -0.120 0.000 1.075 179 Y CB 1.363 39.752 38.460 -0.118 0.000 1.214 179 Y HN 0.004 nan 8.280 nan 0.000 0.455 180 Y N -1.259 119.144 120.300 0.171 0.000 2.609 180 Y HA 0.880 5.438 4.550 0.014 0.000 0.342 180 Y C -0.486 175.455 175.900 0.069 0.000 1.058 180 Y CA -1.288 56.888 58.100 0.126 0.000 1.055 180 Y CB 1.747 40.285 38.460 0.129 0.000 1.292 180 Y HN 0.556 nan 8.280 nan 0.000 0.476 181 S N -0.959 114.883 115.700 0.237 0.000 3.144 181 S HA 0.303 4.782 4.470 0.016 0.000 0.325 181 S C 0.887 175.434 174.600 -0.088 0.000 1.161 181 S CA -0.072 58.103 58.200 -0.041 0.000 0.920 181 S CB 0.545 63.668 63.200 -0.128 0.000 1.340 181 S HN 1.091 nan 8.310 nan 0.000 0.681 182 T N 0.677 115.032 114.554 -0.330 0.000 2.849 182 T HA -0.032 4.328 4.350 0.016 0.000 0.270 182 T C 1.814 176.432 174.700 -0.136 0.000 1.066 182 T CA 1.619 63.423 62.100 -0.493 0.000 1.130 182 T CB -0.984 67.433 68.868 -0.753 0.000 0.864 182 T HN 0.785 nan 8.240 nan 0.000 0.481 183 A N 1.859 124.664 122.820 -0.024 0.000 2.024 183 A HA 0.016 4.346 4.320 0.016 0.000 0.220 183 A C 2.716 180.395 177.584 0.160 0.000 1.164 183 A CA 1.844 53.930 52.037 0.082 0.000 0.643 183 A CB -1.158 17.883 19.000 0.068 0.000 0.806 183 A HN 0.864 nan 8.150 nan 0.000 0.451 184 V N -2.138 117.861 119.914 0.141 0.000 2.427 184 V HA -0.192 3.937 4.120 0.016 0.000 0.248 184 V C 1.716 177.946 176.094 0.227 0.000 1.051 184 V CA 2.387 64.780 62.300 0.154 0.000 1.048 184 V CB -0.776 31.069 31.823 0.037 0.000 0.666 184 V HN 0.397 nan 8.190 nan 0.000 0.456 185 D N 0.532 121.073 120.400 0.234 0.000 2.149 185 D HA -0.033 4.617 4.640 0.016 0.000 0.201 185 D C 2.236 178.678 176.300 0.237 0.000 0.972 185 D CA 1.351 55.502 54.000 0.253 0.000 0.835 185 D CB -0.066 40.948 40.800 0.356 0.000 0.966 185 D HN 0.414 nan 8.370 nan 0.000 0.476 186 I N 0.485 121.209 120.570 0.257 0.000 2.226 186 I HA -0.224 3.956 4.170 0.016 0.000 0.245 186 I C 2.398 178.646 176.117 0.219 0.000 1.100 186 I CA 0.728 62.155 61.300 0.211 0.000 1.374 186 I CB -1.011 37.104 38.000 0.192 0.000 1.057 186 I HN 0.280 nan 8.210 nan 0.000 0.413 187 W N 2.198 123.561 121.300 0.106 0.000 2.317 187 W HA -0.271 4.400 4.660 0.018 0.000 0.318 187 W C 2.605 179.222 176.519 0.164 0.000 1.227 187 W CA 2.124 59.538 57.345 0.115 0.000 1.269 187 W CB -0.332 29.182 29.460 0.090 0.000 1.155 187 W HN 0.117 nan 8.180 nan 0.000 0.484 188 S N 1.315 117.243 115.700 0.381 0.000 2.359 188 S HA -0.217 4.263 4.470 0.016 0.000 0.224 188 S C 1.967 176.675 174.600 0.180 0.000 1.035 188 S CA 1.698 60.093 58.200 0.324 0.000 1.018 188 S CB -0.894 62.462 63.200 0.260 0.000 0.876 188 S HN 0.268 nan 8.310 nan 0.000 0.448 189 L N 1.000 122.291 121.223 0.114 0.000 2.083 189 L HA -0.103 4.247 4.340 0.016 0.000 0.209 189 L C 2.759 179.688 176.870 0.098 0.000 1.083 189 L CA 1.230 56.117 54.840 0.079 0.000 0.752 189 L CB -1.289 40.803 42.059 0.056 0.000 0.899 189 L HN 0.450 nan 8.230 nan 0.000 0.433 190 G N -0.591 108.232 108.800 0.038 0.000 2.446 190 G HA2 -0.259 3.710 3.960 0.016 0.000 0.217 190 G HA3 -0.259 3.710 3.960 0.016 0.000 0.217 190 G C 1.634 176.500 174.900 -0.058 0.000 1.168 190 G CA 0.980 46.071 45.100 -0.014 0.000 0.771 190 G HN 0.410 nan 8.290 nan 0.000 0.551 191 C N 0.320 119.559 119.300 -0.102 0.000 2.413 191 C HA 0.014 4.483 4.460 0.016 0.000 0.276 191 C C 2.840 177.888 174.990 0.097 0.000 1.248 191 C CA 0.540 59.532 59.018 -0.044 0.000 1.742 191 C CB -1.021 26.788 27.740 0.114 0.000 2.017 191 C HN 0.471 nan 8.230 nan 0.000 0.481 192 I N -0.078 120.608 120.570 0.194 0.000 2.315 192 I HA -0.169 4.011 4.170 0.016 0.000 0.248 192 I C 2.452 178.696 176.117 0.212 0.000 1.117 192 I CA 1.241 62.657 61.300 0.193 0.000 1.404 192 I CB -0.531 37.536 38.000 0.112 0.000 1.071 192 I HN 0.233 nan 8.210 nan 0.000 0.419 193 F N 2.316 122.274 119.950 0.014 0.000 2.065 193 F HA -0.297 4.239 4.527 0.016 0.000 0.298 193 F C 2.507 178.282 175.800 -0.041 0.000 1.112 193 F CA 1.467 59.468 58.000 0.000 0.000 1.212 193 F CB -1.023 37.950 39.000 -0.046 0.000 0.975 193 F HN 0.059 nan 8.300 nan 0.000 0.476 194 A N -0.126 122.609 122.820 -0.143 0.000 1.892 194 A HA -0.295 4.035 4.320 0.016 0.000 0.218 194 A C 2.294 179.783 177.584 -0.159 0.000 1.188 194 A CA 2.015 53.867 52.037 -0.307 0.000 0.631 194 A CB -1.154 17.623 19.000 -0.373 0.000 0.822 194 A HN 0.597 nan 8.150 nan 0.000 0.447 195 E N -0.887 119.284 120.200 -0.049 0.000 2.150 195 E HA -0.133 4.226 4.350 0.016 0.000 0.193 195 E C 2.035 178.670 176.600 0.058 0.000 0.985 195 E CA 1.006 57.408 56.400 0.003 0.000 0.814 195 E CB -0.176 29.579 29.700 0.092 0.000 0.752 195 E HN 0.664 nan 8.360 nan 0.000 0.466 196 M N -0.063 119.612 119.600 0.126 0.000 2.213 196 M HA -0.148 4.342 4.480 0.016 0.000 0.263 196 M C 2.159 178.527 176.300 0.114 0.000 1.062 196 M CA 0.929 56.334 55.300 0.176 0.000 1.105 196 M CB 0.119 32.890 32.600 0.284 0.000 1.385 196 M HN 0.104 nan 8.290 nan 0.000 0.417 197 V N -0.228 119.717 119.914 0.052 0.000 2.379 197 V HA -0.178 3.952 4.120 0.016 0.000 0.245 197 V C 2.449 178.514 176.094 -0.048 0.000 1.044 197 V CA 2.204 64.498 62.300 -0.011 0.000 1.036 197 V CB -0.952 30.804 31.823 -0.112 0.000 0.664 197 V HN 0.617 nan 8.190 nan 0.000 0.453 198 T N -3.426 111.083 114.554 -0.075 0.000 3.015 198 T HA 0.093 4.453 4.350 0.016 0.000 0.250 198 T C 1.098 175.760 174.700 -0.064 0.000 1.057 198 T CA 0.133 62.176 62.100 -0.094 0.000 1.066 198 T CB -0.024 68.756 68.868 -0.147 0.000 0.959 198 T HN 0.413 nan 8.240 nan 0.000 0.488 199 R N 1.088 121.569 120.500 -0.031 0.000 3.770 199 R HA -0.160 4.190 4.340 0.016 0.000 0.305 199 R C -0.116 176.173 176.300 -0.019 0.000 1.184 199 R CA 1.074 57.169 56.100 -0.007 0.000 0.823 199 R CB -1.908 28.385 30.300 -0.012 0.000 1.285 199 R HN 0.804 nan 8.270 nan 0.000 0.499 200 R N -1.095 119.372 120.500 -0.055 0.000 2.774 200 R HA 0.756 5.105 4.340 0.016 0.000 0.272 200 R C -0.831 175.386 176.300 -0.138 0.000 1.000 200 R CA -0.399 55.649 56.100 -0.086 0.000 0.906 200 R CB 1.511 31.734 30.300 -0.128 0.000 1.227 200 R HN 0.041 nan 8.270 nan 0.000 0.468 201 A N 2.160 124.860 122.820 -0.199 0.000 2.477 201 A HA 0.142 4.471 4.320 0.016 0.000 0.246 201 A C 0.842 178.159 177.584 -0.445 0.000 1.078 201 A CA -0.599 51.254 52.037 -0.307 0.000 0.770 201 A CB 0.349 18.994 19.000 -0.591 0.000 1.011 201 A HN 0.762 nan 8.150 nan 0.000 0.494 202 L N 2.142 123.069 121.223 -0.493 0.000 2.056 202 L HA 0.131 4.481 4.340 0.016 0.000 0.207 202 L C 0.063 176.389 176.870 -0.906 0.000 1.078 202 L CA 1.868 56.249 54.840 -0.765 0.000 0.749 202 L CB -0.352 41.122 42.059 -0.976 0.000 0.901 202 L HN 0.591 nan 8.230 nan 0.000 0.433 203 F N 1.066 120.796 119.950 -0.367 0.000 2.660 203 F HA 0.406 4.943 4.527 0.017 0.000 0.352 203 F C -2.160 173.280 175.800 -0.601 0.000 1.257 203 F CA -2.578 55.214 58.000 -0.346 0.000 1.200 203 F CB 0.374 39.283 39.000 -0.153 0.000 1.473 203 F HN -0.004 nan 8.300 nan 0.000 0.561 204 P HA 0.189 nan 4.420 nan 0.000 0.225 204 P C 0.539 177.521 177.300 -0.529 0.000 1.830 204 P CA 0.237 62.483 63.100 -1.424 0.000 1.051 204 P CB 0.544 31.466 31.700 -1.296 0.000 1.929 205 G N 1.753 110.464 108.800 -0.149 0.000 2.537 205 G HA2 0.283 4.252 3.960 0.016 0.000 0.273 205 G HA3 0.283 4.252 3.960 0.016 0.000 0.273 205 G C 0.027 175.092 174.900 0.275 0.000 1.189 205 G CA -0.536 44.612 45.100 0.080 0.000 0.881 205 G HN 0.272 nan 8.290 nan 0.000 0.535 206 D N -2.162 118.322 120.400 0.140 0.000 2.535 206 D HA 0.262 4.912 4.640 0.016 0.000 0.229 206 D C 0.528 176.857 176.300 0.047 0.000 1.238 206 D CA 0.073 54.149 54.000 0.126 0.000 0.824 206 D CB 0.572 41.438 40.800 0.109 0.000 1.045 206 D HN 0.488 nan 8.370 nan 0.000 0.500 207 S N -1.513 114.196 115.700 0.015 0.000 2.611 207 S HA 0.290 4.770 4.470 0.016 0.000 0.268 207 S C 0.367 174.928 174.600 -0.065 0.000 1.156 207 S CA -0.926 57.257 58.200 -0.028 0.000 0.817 207 S CB 1.601 64.772 63.200 -0.048 0.000 1.122 207 S HN -0.121 nan 8.310 nan 0.000 0.466 208 E N -0.095 120.058 120.200 -0.079 0.000 2.077 208 E HA -0.121 4.239 4.350 0.016 0.000 0.193 208 E C 1.562 178.036 176.600 -0.210 0.000 0.989 208 E CA 1.427 57.763 56.400 -0.107 0.000 0.800 208 E CB -0.254 29.404 29.700 -0.070 0.000 0.746 208 E HN 0.553 nan 8.360 nan 0.000 0.452 209 I N 1.549 121.959 120.570 -0.266 0.000 2.286 209 I HA -0.216 3.964 4.170 0.016 0.000 0.245 209 I C 1.908 177.633 176.117 -0.654 0.000 1.104 209 I CA 1.437 62.418 61.300 -0.531 0.000 1.397 209 I CB -0.122 37.564 38.000 -0.524 0.000 1.072 209 I HN -0.021 nan 8.210 nan 0.000 0.417 210 D N -0.441 119.747 120.400 -0.353 0.000 2.123 210 D HA -0.282 4.368 4.640 0.016 0.000 0.196 210 D C 2.142 178.328 176.300 -0.190 0.000 0.992 210 D CA 1.385 55.258 54.000 -0.212 0.000 0.833 210 D CB -0.107 40.642 40.800 -0.086 0.000 0.954 210 D HN 0.336 nan 8.370 nan 0.000 0.455 211 Q N 0.025 119.719 119.800 -0.176 0.000 2.030 211 Q HA -0.093 4.257 4.340 0.016 0.000 0.204 211 Q C 2.327 178.156 176.000 -0.286 0.000 0.986 211 Q CA 1.433 57.145 55.803 -0.151 0.000 0.843 211 Q CB -0.585 28.105 28.738 -0.081 0.000 0.904 211 Q HN 0.422 nan 8.270 nan 0.000 0.420 212 L N -0.676 120.298 121.223 -0.415 0.000 2.012 212 L HA -0.198 4.152 4.340 0.016 0.000 0.210 212 L C 2.201 178.603 176.870 -0.780 0.000 1.073 212 L CA 1.135 55.559 54.840 -0.694 0.000 0.748 212 L CB -0.497 41.071 42.059 -0.818 0.000 0.891 212 L HN 0.283 nan 8.230 nan 0.000 0.431 213 F N 0.149 119.721 119.950 -0.629 0.000 2.186 213 F HA -0.144 4.394 4.527 0.018 0.000 0.299 213 F C 2.702 178.222 175.800 -0.466 0.000 1.090 213 F CA 1.042 58.779 58.000 -0.439 0.000 1.307 213 F CB -0.963 37.944 39.000 -0.155 0.000 1.019 213 F HN 0.025 nan 8.300 nan 0.000 0.489 214 R N 0.123 120.528 120.500 -0.159 0.000 2.081 214 R HA -0.144 4.206 4.340 0.016 0.000 0.235 214 R C 2.284 178.525 176.300 -0.099 0.000 1.131 214 R CA 1.484 57.508 56.100 -0.126 0.000 0.960 214 R CB -0.546 29.731 30.300 -0.037 0.000 0.856 214 R HN 0.251 nan 8.270 nan 0.000 0.436 215 I N 0.096 120.479 120.570 -0.312 0.000 2.142 215 I HA -0.294 3.886 4.170 0.016 0.000 0.240 215 I C 1.872 178.078 176.117 0.148 0.000 1.078 215 I CA 1.215 62.253 61.300 -0.437 0.000 1.343 215 I CB -0.311 37.397 38.000 -0.487 0.000 1.046 215 I HN 0.041 nan 8.210 nan 0.000 0.405 216 F N 1.216 121.207 119.950 0.067 0.000 2.126 216 F HA -0.187 4.350 4.527 0.016 0.000 0.299 216 F C 2.642 178.467 175.800 0.041 0.000 1.096 216 F CA 1.305 59.421 58.000 0.193 0.000 1.255 216 F CB -1.232 37.962 39.000 0.323 0.000 0.997 216 F HN 0.038 nan 8.300 nan 0.000 0.479 217 R N -0.820 119.590 120.500 -0.150 0.000 2.189 217 R HA -0.069 4.280 4.340 0.016 0.000 0.223 217 R C 1.904 178.157 176.300 -0.079 0.000 1.092 217 R CA 1.528 57.383 56.100 -0.408 0.000 0.989 217 R CB -0.475 29.381 30.300 -0.740 0.000 0.876 217 R HN 0.251 nan 8.270 nan 0.000 0.457 218 T N 0.426 115.022 114.554 0.071 0.000 2.953 218 T HA 0.120 4.480 4.350 0.016 0.000 0.247 218 T C 1.535 176.336 174.700 0.169 0.000 1.029 218 T CA 0.602 62.774 62.100 0.120 0.000 1.144 218 T CB 0.240 69.283 68.868 0.291 0.000 0.870 218 T HN 0.095 nan 8.240 nan 0.000 0.446 219 L N 0.546 121.934 121.223 0.275 0.000 2.693 219 L HA 0.436 4.786 4.340 0.016 0.000 0.235 219 L C 1.023 178.138 176.870 0.409 0.000 1.127 219 L CA -0.383 54.652 54.840 0.325 0.000 0.914 219 L CB -0.148 42.050 42.059 0.231 0.000 1.193 219 L HN 0.398 nan 8.230 nan 0.000 0.502 220 G N 0.393 109.408 108.800 0.359 0.000 2.721 220 G HA2 -0.199 3.771 3.960 0.016 0.000 0.686 220 G HA3 -0.199 3.771 3.960 0.016 0.000 0.686 220 G C -0.258 174.787 174.900 0.243 0.000 1.236 220 G CA -0.807 44.474 45.100 0.302 0.000 0.786 220 G HN -0.044 nan 8.290 nan 0.000 0.616 221 T N 4.830 119.427 114.554 0.072 0.000 2.799 221 T HA 0.478 4.838 4.350 0.016 0.000 0.296 221 T C -1.321 173.152 174.700 -0.378 0.000 0.947 221 T CA 0.149 62.016 62.100 -0.389 0.000 1.141 221 T CB 1.118 69.802 68.868 -0.307 0.000 0.891 221 T HN 0.641 nan 8.240 nan 0.000 0.533 222 P HA 0.271 nan 4.420 nan 0.000 0.275 222 P C -0.822 176.351 177.300 -0.211 0.000 1.227 222 P CA -0.452 62.384 63.100 -0.440 0.000 0.781 222 P CB 0.864 32.159 31.700 -0.676 0.000 0.906 223 D N 0.553 120.893 120.400 -0.101 0.000 2.650 223 D HA 0.163 4.813 4.640 0.016 0.000 0.255 223 D C 0.905 177.168 176.300 -0.061 0.000 1.135 223 D CA -0.566 53.383 54.000 -0.085 0.000 1.099 223 D CB 0.228 40.999 40.800 -0.049 0.000 1.273 223 D HN 0.130 nan 8.370 nan 0.000 0.628 224 E N -0.570 119.582 120.200 -0.079 0.000 2.204 224 E HA -0.055 4.305 4.350 0.016 0.000 0.195 224 E C 1.983 178.595 176.600 0.020 0.000 0.990 224 E CA 0.507 56.873 56.400 -0.056 0.000 0.821 224 E CB -0.127 29.526 29.700 -0.077 0.000 0.750 224 E HN 0.325 nan 8.360 nan 0.000 0.477 225 V N 0.724 120.655 119.914 0.029 0.000 2.283 225 V HA -0.167 3.963 4.120 0.016 0.000 0.243 225 V C 2.431 178.587 176.094 0.105 0.000 1.039 225 V CA 1.536 63.870 62.300 0.056 0.000 1.016 225 V CB -0.449 31.398 31.823 0.040 0.000 0.650 225 V HN 0.137 nan 8.190 nan 0.000 0.449 226 V N -1.528 118.456 119.914 0.116 0.000 2.548 226 V HA -0.081 4.049 4.120 0.016 0.000 0.249 226 V C 0.508 176.785 176.094 0.305 0.000 1.055 226 V CA 1.237 63.639 62.300 0.171 0.000 1.065 226 V CB 0.241 32.145 31.823 0.135 0.000 0.681 226 V HN 0.725 nan 8.190 nan 0.000 0.462 227 W N 2.143 123.466 121.300 0.040 0.000 2.409 227 W HA 0.502 5.171 4.660 0.015 0.000 0.285 227 W C -3.185 173.335 176.519 0.002 0.000 1.030 227 W CA -3.315 54.065 57.345 0.058 0.000 1.330 227 W CB 0.544 30.026 29.460 0.038 0.000 1.236 227 W HN 0.107 nan 8.180 nan 0.000 0.341 228 P HA 0.256 nan 4.420 nan 0.000 0.263 228 P C 0.863 178.166 177.300 0.005 0.000 1.195 228 P CA 2.315 65.478 63.100 0.104 0.000 0.762 228 P CB 0.796 32.567 31.700 0.117 0.000 0.799 229 G N 1.904 110.618 108.800 -0.143 0.000 2.194 229 G HA2 -0.301 3.669 3.960 0.016 0.000 0.236 229 G HA3 -0.301 3.669 3.960 0.016 0.000 0.236 229 G C 0.982 175.609 174.900 -0.455 0.000 0.987 229 G CA 0.128 45.092 45.100 -0.226 0.000 0.635 229 G HN 0.504 nan 8.290 nan 0.000 0.520 230 V N 1.826 121.329 119.914 -0.684 0.000 2.407 230 V HA -0.103 4.027 4.120 0.016 0.000 0.248 230 V C 3.024 178.568 176.094 -0.917 0.000 1.055 230 V CA 3.872 65.590 62.300 -0.970 0.000 1.049 230 V CB -0.495 30.735 31.823 -0.987 0.000 0.662 230 V HN 1.090 nan 8.190 nan 0.000 0.455 231 T N -3.532 110.463 114.554 -0.933 0.000 3.072 231 T HA -0.039 4.321 4.350 0.016 0.000 0.266 231 T C 1.582 175.913 174.700 -0.615 0.000 1.127 231 T CA 1.383 62.713 62.100 -1.284 0.000 1.107 231 T CB -0.160 68.263 68.868 -0.741 0.000 0.910 231 T HN 0.443 nan 8.240 nan 0.000 0.513 232 S N 0.598 116.060 115.700 -0.396 0.000 2.540 232 S HA 0.421 4.901 4.470 0.016 0.000 0.218 232 S C 0.559 175.068 174.600 -0.151 0.000 0.977 232 S CA -0.410 57.668 58.200 -0.204 0.000 0.918 232 S CB -0.270 62.834 63.200 -0.161 0.000 0.806 232 S HN 0.510 nan 8.310 nan 0.000 0.496 233 M N 2.105 121.594 119.600 -0.185 0.000 2.245 233 M HA 0.142 4.632 4.480 0.016 0.000 0.344 233 M C -1.617 174.673 176.300 -0.017 0.000 1.170 233 M CA -1.736 53.501 55.300 -0.106 0.000 1.135 233 M CB 0.075 32.586 32.600 -0.149 0.000 1.574 233 M HN -0.127 nan 8.290 nan 0.000 0.452 234 P HA -0.203 nan 4.420 nan 0.000 0.218 234 P C 0.167 177.468 177.300 0.003 0.000 1.154 234 P CA 1.499 64.582 63.100 -0.029 0.000 0.872 234 P CB 0.149 31.812 31.700 -0.062 0.000 0.790 235 D N -3.430 116.999 120.400 0.048 0.000 2.424 235 D HA 0.041 4.691 4.640 0.016 0.000 0.220 235 D C 0.093 176.480 176.300 0.144 0.000 1.150 235 D CA -0.285 53.765 54.000 0.082 0.000 0.831 235 D CB -0.349 40.514 40.800 0.106 0.000 0.981 235 D HN 0.227 nan 8.370 nan 0.000 0.500 236 Y N 2.085 122.376 120.300 -0.016 0.000 2.359 236 Y HA 0.160 4.719 4.550 0.015 0.000 0.330 236 Y C -0.045 175.579 175.900 -0.460 0.000 1.143 236 Y CA 0.002 58.034 58.100 -0.114 0.000 1.318 236 Y CB 0.510 38.909 38.460 -0.101 0.000 1.234 236 Y HN -0.366 nan 8.280 nan 0.000 0.522 237 K N 7.966 127.217 120.400 -1.915 0.000 2.292 237 K HA 0.275 4.605 4.320 0.016 0.000 0.257 237 K C -2.187 173.551 176.600 -1.436 0.000 0.940 237 K CA -1.915 53.543 56.287 -1.380 0.000 0.811 237 K CB 1.912 33.744 32.500 -1.114 0.000 1.120 237 K HN 0.384 nan 8.250 nan 0.000 0.428 238 P HA -0.186 nan 4.420 nan 0.000 0.221 238 P C 0.869 178.012 177.300 -0.262 0.000 1.145 238 P CA 1.099 64.022 63.100 -0.295 0.000 0.795 238 P CB 0.209 31.849 31.700 -0.100 0.000 0.775 239 S N -2.372 113.157 115.700 -0.285 0.000 2.561 239 S HA -0.019 4.460 4.470 0.016 0.000 0.225 239 S C 0.666 175.249 174.600 -0.029 0.000 0.977 239 S CA -0.214 57.904 58.200 -0.136 0.000 0.926 239 S CB -1.189 61.959 63.200 -0.086 0.000 0.769 239 S HN -0.153 nan 8.310 nan 0.000 0.533 240 F N 3.733 123.591 119.950 -0.154 0.000 2.623 240 F HA 0.263 4.799 4.527 0.015 0.000 0.386 240 F C -2.026 173.597 175.800 -0.295 0.000 1.068 240 F CA -2.458 55.480 58.000 -0.103 0.000 1.265 240 F CB -0.862 38.125 39.000 -0.022 0.000 1.026 240 F HN 0.082 nan 8.300 nan 0.000 0.568 241 P HA 0.023 nan 4.420 nan 0.000 0.267 241 P C -0.862 176.022 177.300 -0.693 0.000 1.200 241 P CA 0.043 62.657 63.100 -0.809 0.000 0.772 241 P CB 0.420 31.087 31.700 -1.723 0.000 0.855 242 K N 2.507 122.577 120.400 -0.551 0.000 2.356 242 K HA 0.210 4.540 4.320 0.016 0.000 0.243 242 K C -0.559 175.908 176.600 -0.221 0.000 1.072 242 K CA -0.314 55.799 56.287 -0.290 0.000 1.014 242 K CB 0.426 32.829 32.500 -0.163 0.000 1.523 242 K HN 0.470 nan 8.250 nan 0.000 0.455 243 W N 1.597 122.870 121.300 -0.045 0.000 2.261 243 W HA 0.299 4.968 4.660 0.015 0.000 0.323 243 W C 0.648 177.173 176.519 0.010 0.000 1.243 243 W CA -1.101 56.241 57.345 -0.006 0.000 1.210 243 W CB 0.746 30.224 29.460 0.030 0.000 1.149 243 W HN 0.433 nan 8.180 nan 0.000 0.562 244 A N 3.824 126.790 122.820 0.243 0.000 2.445 244 A HA 0.224 4.553 4.320 0.016 0.000 0.242 244 A C 0.390 178.080 177.584 0.178 0.000 1.075 244 A CA -0.367 51.766 52.037 0.160 0.000 0.777 244 A CB 0.191 19.261 19.000 0.116 0.000 1.013 244 A HN 0.670 nan 8.150 nan 0.000 0.493 245 R N 1.457 122.047 120.500 0.151 0.000 2.296 245 R HA 0.146 4.496 4.340 0.016 0.000 0.323 245 R C 0.500 176.875 176.300 0.124 0.000 1.067 245 R CA -0.119 56.078 56.100 0.161 0.000 0.946 245 R CB 0.303 30.703 30.300 0.166 0.000 0.991 245 R HN 0.906 nan 8.270 nan 0.000 0.448 246 Q N 2.753 122.617 119.800 0.107 0.000 2.368 246 Q HA 0.042 4.392 4.340 0.016 0.000 0.237 246 Q C -0.549 175.496 176.000 0.075 0.000 0.987 246 Q CA -0.768 55.075 55.803 0.065 0.000 0.896 246 Q CB 0.633 29.383 28.738 0.020 0.000 1.241 246 Q HN 0.461 nan 8.270 nan 0.000 0.485 247 D N 0.934 121.365 120.400 0.052 0.000 2.793 247 D HA -0.179 4.471 4.640 0.016 0.000 0.230 247 D C -0.184 176.150 176.300 0.056 0.000 1.139 247 D CA 0.331 54.366 54.000 0.059 0.000 0.838 247 D CB 0.114 40.929 40.800 0.024 0.000 1.149 247 D HN 0.654 nan 8.370 nan 0.000 0.526 248 F N 2.880 122.817 119.950 -0.022 0.000 2.333 248 F HA -0.191 4.346 4.527 0.016 0.000 0.300 248 F C 2.494 178.252 175.800 -0.070 0.000 1.083 248 F CA 1.512 59.485 58.000 -0.045 0.000 1.395 248 F CB -0.031 38.942 39.000 -0.045 0.000 1.056 248 F HN 0.473 nan 8.300 nan 0.000 0.529 249 S N -0.878 114.841 115.700 0.032 0.000 2.507 249 S HA -0.124 4.355 4.470 0.016 0.000 0.235 249 S C 1.754 176.273 174.600 -0.134 0.000 0.988 249 S CA 0.578 58.752 58.200 -0.043 0.000 0.944 249 S CB -0.380 62.821 63.200 0.001 0.000 0.762 249 S HN 0.279 nan 8.310 nan 0.000 0.526 250 K N 0.921 121.224 120.400 -0.163 0.000 2.356 250 K HA 0.277 4.607 4.320 0.016 0.000 0.195 250 K C 1.909 178.357 176.600 -0.253 0.000 1.037 250 K CA 0.440 56.626 56.287 -0.168 0.000 1.014 250 K CB -0.389 32.042 32.500 -0.114 0.000 0.815 250 K HN 0.371 nan 8.250 nan 0.000 0.507 251 V N 0.957 120.628 119.914 -0.404 0.000 2.307 251 V HA -0.105 4.025 4.120 0.016 0.000 0.245 251 V C 1.209 177.044 176.094 -0.432 0.000 1.045 251 V CA 1.163 63.165 62.300 -0.497 0.000 1.024 251 V CB -0.048 31.266 31.823 -0.848 0.000 0.651 251 V HN -0.106 nan 8.190 nan 0.000 0.449 252 V N 0.837 120.497 119.914 -0.422 0.000 2.383 252 V HA 0.262 4.391 4.120 0.016 0.000 0.264 252 V C -1.781 174.171 176.094 -0.236 0.000 1.001 252 V CA -0.874 61.228 62.300 -0.329 0.000 0.828 252 V CB 0.950 32.541 31.823 -0.387 0.000 1.069 252 V HN 0.307 nan 8.190 nan 0.000 0.451 253 P HA -0.103 nan 4.420 nan 0.000 0.216 253 P C -1.221 176.020 177.300 -0.099 0.000 1.154 253 P CA 1.579 64.602 63.100 -0.127 0.000 0.865 253 P CB -0.657 30.977 31.700 -0.109 0.000 0.789 254 P HA -0.005 nan 4.420 nan 0.000 0.230 254 P C 0.206 177.474 177.300 -0.054 0.000 1.158 254 P CA 0.349 63.408 63.100 -0.067 0.000 0.769 254 P CB -0.155 31.506 31.700 -0.065 0.000 0.807 255 L N 1.696 122.866 121.223 -0.088 0.000 2.410 255 L HA 0.127 4.477 4.340 0.016 0.000 0.273 255 L C 0.515 177.375 176.870 -0.016 0.000 1.152 255 L CA -0.551 54.244 54.840 -0.074 0.000 0.855 255 L CB -0.176 41.771 42.059 -0.187 0.000 1.129 255 L HN -0.032 nan 8.230 nan 0.000 0.463 256 D N 1.607 122.036 120.400 0.048 0.000 2.384 256 D HA -0.006 4.644 4.640 0.016 0.000 0.244 256 D C 0.877 177.221 176.300 0.073 0.000 1.251 256 D CA -0.075 53.969 54.000 0.073 0.000 0.961 256 D CB 0.349 41.220 40.800 0.119 0.000 1.116 256 D HN 0.668 nan 8.370 nan 0.000 0.484 257 E N -0.580 119.665 120.200 0.076 0.000 2.070 257 E HA -0.282 4.078 4.350 0.016 0.000 0.197 257 E C 1.049 177.713 176.600 0.106 0.000 1.004 257 E CA 1.595 58.039 56.400 0.075 0.000 0.805 257 E CB 0.012 29.749 29.700 0.063 0.000 0.744 257 E HN 0.462 nan 8.360 nan 0.000 0.451 258 D N -0.625 119.876 120.400 0.169 0.000 2.117 258 D HA -0.099 4.551 4.640 0.016 0.000 0.198 258 D C 1.833 178.239 176.300 0.176 0.000 0.982 258 D CA 1.267 55.437 54.000 0.283 0.000 0.828 258 D CB -0.649 40.365 40.800 0.356 0.000 0.967 258 D HN 0.369 nan 8.370 nan 0.000 0.464 259 G N 0.784 109.618 108.800 0.057 0.000 2.418 259 G HA2 -0.273 3.697 3.960 0.016 0.000 0.217 259 G HA3 -0.273 3.697 3.960 0.016 0.000 0.217 259 G C 1.735 176.487 174.900 -0.248 0.000 1.158 259 G CA 0.361 45.197 45.100 -0.438 0.000 0.771 259 G HN 0.209 nan 8.290 nan 0.000 0.545 260 R N 0.231 120.680 120.500 -0.085 0.000 2.073 260 R HA -0.067 4.283 4.340 0.016 0.000 0.234 260 R C 2.945 179.219 176.300 -0.042 0.000 1.134 260 R CA 1.407 57.520 56.100 0.021 0.000 0.952 260 R CB -0.576 29.790 30.300 0.109 0.000 0.850 260 R HN 0.424 nan 8.270 nan 0.000 0.433 261 S N 1.088 116.772 115.700 -0.026 0.000 2.359 261 S HA -0.171 4.309 4.470 0.016 0.000 0.223 261 S C 1.934 176.474 174.600 -0.101 0.000 1.039 261 S CA 1.403 59.600 58.200 -0.005 0.000 1.042 261 S CB -0.224 63.100 63.200 0.207 0.000 0.915 261 S HN 0.248 nan 8.310 nan 0.000 0.439 262 L N 1.201 122.229 121.223 -0.325 0.000 2.056 262 L HA 0.108 4.458 4.340 0.016 0.000 0.207 262 L C 2.199 178.979 176.870 -0.151 0.000 1.078 262 L CA 1.748 56.283 54.840 -0.509 0.000 0.749 262 L CB -1.033 40.500 42.059 -0.876 0.000 0.901 262 L HN 0.464 nan 8.230 nan 0.000 0.433 263 L N -0.395 120.799 121.223 -0.048 0.000 2.042 263 L HA -0.195 4.155 4.340 0.016 0.000 0.210 263 L C 2.786 179.623 176.870 -0.055 0.000 1.076 263 L CA 2.199 57.049 54.840 0.017 0.000 0.749 263 L CB -0.973 41.029 42.059 -0.095 0.000 0.893 263 L HN 0.615 nan 8.230 nan 0.000 0.432 264 S N -1.469 114.055 115.700 -0.294 0.000 2.399 264 S HA -0.267 4.213 4.470 0.016 0.000 0.231 264 S C 1.850 176.311 174.600 -0.231 0.000 1.022 264 S CA 1.377 59.209 58.200 -0.613 0.000 0.983 264 S CB -0.671 61.919 63.200 -1.017 0.000 0.803 264 S HN 0.702 nan 8.310 nan 0.000 0.480 265 Q N 0.244 119.979 119.800 -0.108 0.000 2.245 265 Q HA 0.196 4.546 4.340 0.016 0.000 0.201 265 Q C 2.208 178.235 176.000 0.045 0.000 0.955 265 Q CA 1.150 56.962 55.803 0.015 0.000 0.870 265 Q CB -0.304 28.457 28.738 0.038 0.000 0.945 265 Q HN 0.628 nan 8.270 nan 0.000 0.461 266 M N -0.089 119.518 119.600 0.011 0.000 2.349 266 M HA -0.044 4.446 4.480 0.016 0.000 0.266 266 M C 1.121 177.414 176.300 -0.012 0.000 1.076 266 M CA 1.075 56.392 55.300 0.028 0.000 1.126 266 M CB 0.304 32.922 32.600 0.029 0.000 1.392 266 M HN 0.132 nan 8.290 nan 0.000 0.440 267 L N -1.207 119.964 121.223 -0.086 0.000 2.872 267 L HA 0.190 4.540 4.340 0.016 0.000 0.245 267 L C 0.293 177.179 176.870 0.026 0.000 1.211 267 L CA -0.424 54.273 54.840 -0.238 0.000 1.013 267 L CB -0.663 41.183 42.059 -0.355 0.000 1.326 267 L HN 0.191 nan 8.230 nan 0.000 0.525 268 H N -1.188 117.887 119.070 0.007 0.000 2.928 268 H HA -0.056 4.509 4.556 0.016 0.000 0.338 268 H C 0.782 176.114 175.328 0.006 0.000 1.047 268 H CA 0.368 56.414 56.048 -0.003 0.000 1.435 268 H CB 0.707 30.461 29.762 -0.013 0.000 1.428 268 H HN 0.044 nan 8.280 nan 0.000 0.590 269 Y N 1.531 121.843 120.300 0.020 0.000 2.145 269 Y HA -0.191 4.368 4.550 0.015 0.000 0.286 269 Y C 1.332 176.691 175.900 -0.902 0.000 1.145 269 Y CA 1.711 59.632 58.100 -0.298 0.000 1.148 269 Y CB -0.119 38.239 38.460 -0.169 0.000 0.981 269 Y HN 0.673 nan 8.280 nan 0.000 0.507 270 D N 0.514 120.726 120.400 -0.313 0.000 2.346 270 D HA 0.030 4.680 4.640 0.016 0.000 0.260 270 D C -1.969 174.153 176.300 -0.297 0.000 1.252 270 D CA -1.910 51.722 54.000 -0.613 0.000 0.895 270 D CB 1.180 41.916 40.800 -0.107 0.000 1.097 270 D HN 0.044 nan 8.370 nan 0.000 0.489 271 P HA -0.113 nan 4.420 nan 0.000 0.219 271 P C 0.811 178.085 177.300 -0.043 0.000 1.146 271 P CA 0.757 63.816 63.100 -0.069 0.000 0.808 271 P CB 0.302 32.023 31.700 0.035 0.000 0.779 272 N N -0.734 117.943 118.700 -0.038 0.000 2.381 272 N HA -0.093 4.656 4.740 0.016 0.000 0.182 272 N C 1.321 176.771 175.510 -0.100 0.000 1.025 272 N CA 1.026 54.056 53.050 -0.034 0.000 0.888 272 N CB -0.215 38.277 38.487 0.009 0.000 0.965 272 N HN 0.221 nan 8.380 nan 0.000 0.438 273 K N 0.419 120.683 120.400 -0.225 0.000 2.348 273 K HA 0.100 4.430 4.320 0.016 0.000 0.194 273 K C 0.696 177.083 176.600 -0.355 0.000 1.052 273 K CA -0.207 55.843 56.287 -0.395 0.000 1.004 273 K CB 0.635 32.628 32.500 -0.844 0.000 0.873 273 K HN 0.106 nan 8.250 nan 0.000 0.523 274 R N 1.834 122.204 120.500 -0.216 0.000 2.585 274 R HA 0.053 4.403 4.340 0.016 0.000 0.275 274 R C 0.158 176.459 176.300 0.001 0.000 1.018 274 R CA 0.003 56.085 56.100 -0.029 0.000 1.072 274 R CB 0.150 30.489 30.300 0.066 0.000 0.953 274 R HN 0.057 nan 8.270 nan 0.000 0.419 275 I N 3.186 123.781 120.570 0.043 0.000 2.752 275 I HA -0.065 4.115 4.170 0.016 0.000 0.287 275 I C 0.278 176.446 176.117 0.085 0.000 1.188 275 I CA 0.456 61.795 61.300 0.064 0.000 1.427 275 I CB 0.786 38.839 38.000 0.088 0.000 1.365 275 I HN 0.814 nan 8.210 nan 0.000 0.585 276 S N 5.722 121.476 115.700 0.089 0.000 2.617 276 S HA 0.426 4.906 4.470 0.016 0.000 0.269 276 S C 1.012 175.689 174.600 0.128 0.000 1.292 276 S CA -0.215 58.053 58.200 0.113 0.000 1.010 276 S CB 1.698 64.959 63.200 0.101 0.000 0.944 276 S HN 0.807 nan 8.310 nan 0.000 0.536 277 A N 1.739 124.650 122.820 0.151 0.000 1.908 277 A HA -0.121 4.209 4.320 0.016 0.000 0.218 277 A C 2.155 179.781 177.584 0.071 0.000 1.181 277 A CA 1.870 53.966 52.037 0.099 0.000 0.627 277 A CB -0.966 18.075 19.000 0.068 0.000 0.818 277 A HN 0.970 nan 8.150 nan 0.000 0.445 278 K N -0.302 120.150 120.400 0.087 0.000 2.009 278 K HA -0.122 4.207 4.320 0.016 0.000 0.210 278 K C 2.173 178.827 176.600 0.089 0.000 1.049 278 K CA 1.419 57.748 56.287 0.070 0.000 0.929 278 K CB -0.397 32.149 32.500 0.077 0.000 0.714 278 K HN 0.340 nan 8.250 nan 0.000 0.440 279 A N 1.020 123.903 122.820 0.105 0.000 1.940 279 A HA -0.110 4.219 4.320 0.016 0.000 0.219 279 A C 2.325 180.020 177.584 0.184 0.000 1.176 279 A CA 1.924 54.036 52.037 0.126 0.000 0.631 279 A CB -0.822 18.244 19.000 0.110 0.000 0.814 279 A HN 0.532 nan 8.150 nan 0.000 0.446 280 A N -0.246 122.690 122.820 0.194 0.000 1.972 280 A HA -0.035 4.295 4.320 0.016 0.000 0.219 280 A C 2.064 179.899 177.584 0.419 0.000 1.169 280 A CA 1.374 53.586 52.037 0.292 0.000 0.635 280 A CB -0.605 18.535 19.000 0.233 0.000 0.810 280 A HN 0.496 nan 8.150 nan 0.000 0.446 281 L N -1.174 120.191 121.223 0.237 0.000 2.187 281 L HA -0.200 4.150 4.340 0.016 0.000 0.213 281 L C 2.588 179.724 176.870 0.444 0.000 1.100 281 L CA 1.039 56.011 54.840 0.220 0.000 0.765 281 L CB -0.321 41.742 42.059 0.008 0.000 0.904 281 L HN 0.450 nan 8.230 nan 0.000 0.437 282 A N -2.531 120.500 122.820 0.351 0.000 2.345 282 A HA -0.003 4.327 4.320 0.016 0.000 0.225 282 A C 0.798 178.564 177.584 0.303 0.000 1.243 282 A CA -0.265 51.947 52.037 0.291 0.000 0.875 282 A CB -0.517 18.591 19.000 0.180 0.000 0.929 282 A HN 0.287 nan 8.150 nan 0.000 0.502 283 H N 1.015 120.289 119.070 0.340 0.000 2.848 283 H HA 0.088 4.654 4.556 0.016 0.000 0.341 283 H C -1.735 173.704 175.328 0.186 0.000 1.060 283 H CA -1.072 55.119 56.048 0.237 0.000 1.444 283 H CB 1.185 31.077 29.762 0.217 0.000 1.446 283 H HN 0.024 nan 8.280 nan 0.000 0.583 284 P HA -0.184 nan 4.420 nan 0.000 0.220 284 P C 1.410 178.779 177.300 0.114 0.000 1.144 284 P CA 0.811 63.891 63.100 -0.033 0.000 0.800 284 P CB -0.243 31.371 31.700 -0.144 0.000 0.772 285 F N -0.179 119.865 119.950 0.156 0.000 2.192 285 F HA -0.174 4.362 4.527 0.016 0.000 0.301 285 F C 1.375 176.971 175.800 -0.339 0.000 1.079 285 F CA 1.469 59.368 58.000 -0.168 0.000 1.303 285 F CB -0.641 38.092 39.000 -0.447 0.000 1.024 285 F HN -0.181 nan 8.300 nan 0.000 0.494 286 F N 0.877 120.836 119.950 0.015 0.000 2.692 286 F HA 0.092 4.629 4.527 0.016 0.000 0.303 286 F C 2.201 177.843 175.800 -0.263 0.000 1.114 286 F CA 0.178 58.029 58.000 -0.248 0.000 1.361 286 F CB -1.255 37.602 39.000 -0.239 0.000 1.063 286 F HN 0.160 nan 8.300 nan 0.000 0.550 287 Q N 0.708 120.482 119.800 -0.044 0.000 2.181 287 Q HA -0.209 4.141 4.340 0.016 0.000 0.205 287 Q C 0.351 176.294 176.000 -0.094 0.000 0.980 287 Q CA 1.967 57.741 55.803 -0.049 0.000 0.862 287 Q CB -0.580 28.137 28.738 -0.035 0.000 0.905 287 Q HN 0.433 nan 8.270 nan 0.000 0.429 288 D N 0.375 120.692 120.400 -0.138 0.000 2.501 288 D HA 0.118 4.768 4.640 0.016 0.000 0.226 288 D C 0.037 176.237 176.300 -0.167 0.000 1.198 288 D CA -0.538 53.380 54.000 -0.137 0.000 0.830 288 D CB 0.134 40.861 40.800 -0.121 0.000 1.014 288 D HN 0.085 nan 8.370 nan 0.000 0.496 289 V N 1.516 121.302 119.914 -0.214 0.000 2.673 289 V HA 0.336 4.466 4.120 0.016 0.000 0.303 289 V C 0.494 176.479 176.094 -0.182 0.000 1.046 289 V CA 0.833 62.990 62.300 -0.238 0.000 1.126 289 V CB 0.779 32.344 31.823 -0.430 0.000 0.934 289 V HN 0.608 nan 8.190 nan 0.000 0.487 290 T N 3.213 117.693 114.554 -0.124 0.000 2.693 290 T HA 0.502 4.862 4.350 0.016 0.000 0.278 290 T C -0.442 174.232 174.700 -0.042 0.000 0.994 290 T CA -0.821 61.233 62.100 -0.076 0.000 1.033 290 T CB 1.585 70.415 68.868 -0.063 0.000 1.342 290 T HN 0.609 nan 8.240 nan 0.000 0.538 291 K N 2.097 122.485 120.400 -0.020 0.000 2.842 291 K HA 0.348 4.678 4.320 0.016 0.000 0.176 291 K C -2.544 174.050 176.600 -0.010 0.000 1.080 291 K CA -1.636 54.652 56.287 0.002 0.000 0.954 291 K CB 0.589 33.108 32.500 0.032 0.000 1.203 291 K HN 0.500 nan 8.250 nan 0.000 0.611 292 P HA 0.054 nan 4.420 nan 0.000 0.276 292 P C 0.270 177.559 177.300 -0.018 0.000 1.244 292 P CA -0.558 62.526 63.100 -0.026 0.000 0.801 292 P CB 0.997 32.674 31.700 -0.038 0.000 1.006 293 V N -1.680 118.233 119.914 -0.000 0.000 3.096 293 V HA 0.259 4.389 4.120 0.016 0.000 0.306 293 V C -2.291 173.821 176.094 0.030 0.000 1.088 293 V CA -1.627 60.678 62.300 0.008 0.000 1.129 293 V CB -1.245 30.581 31.823 0.005 0.000 1.014 293 V HN 0.435 nan 8.190 nan 0.000 0.486 294 P HA 0.120 nan 4.420 nan 0.000 0.269 294 P C 0.391 177.819 177.300 0.213 0.000 1.215 294 P CA 0.223 63.402 63.100 0.132 0.000 0.780 294 P CB 0.119 31.822 31.700 0.004 0.000 0.898 295 H N 1.686 120.867 119.070 0.185 0.000 2.547 295 H HA 0.173 4.738 4.556 0.016 0.000 0.266 295 H C -0.066 175.331 175.328 0.115 0.000 0.988 295 H CA 0.426 56.543 56.048 0.114 0.000 1.147 295 H CB -0.335 29.478 29.762 0.085 0.000 1.365 295 H HN 0.226 nan 8.280 nan 0.000 0.589 296 L N 0.972 122.085 121.223 -0.184 0.000 2.341 296 L HA 0.410 4.760 4.340 0.016 0.000 0.267 296 L C 0.524 177.394 176.870 -0.001 0.000 1.009 296 L CA -1.226 53.524 54.840 -0.150 0.000 0.819 296 L CB 2.729 44.647 42.059 -0.234 0.000 1.323 296 L HN -0.043 nan 8.230 nan 0.000 0.425 297 R N 1.737 122.233 120.500 -0.007 0.000 2.489 297 R HA 0.388 4.738 4.340 0.016 0.000 0.287 297 R C -0.681 175.642 176.300 0.040 0.000 1.053 297 R CA -0.202 55.904 56.100 0.010 0.000 1.036 297 R CB 0.440 30.745 30.300 0.009 0.000 0.966 297 R HN 0.521 nan 8.270 nan 0.000 0.432 298 L N 0.000 121.244 121.223 0.035 0.000 2.949 298 L HA 0.000 4.350 4.340 0.016 0.000 0.249 298 L CA 0.000 54.887 54.840 0.079 0.000 0.813 298 L CB 0.000 42.084 42.059 0.042 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502