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 3dq6_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.285 176.300 -0.024 0.000 2.045 -2 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 -2 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 -1 P HA -0.136 nan 4.420 nan 0.000 0.217 -1 P C 1.613 178.896 177.300 -0.027 0.000 1.148 -1 P CA 0.956 64.042 63.100 -0.023 0.000 0.828 -1 P CB 0.184 31.872 31.700 -0.021 0.000 0.783 0 M N -0.667 118.913 119.600 -0.033 0.000 2.086 0 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 0 M C 1.774 178.048 176.300 -0.045 0.000 1.067 0 M CA 1.861 57.136 55.300 -0.041 0.000 1.116 0 M CB -1.140 31.430 32.600 -0.050 0.000 1.348 0 M HN -0.281 nan 8.290 nan 0.000 0.407 1 V N -0.615 119.270 119.914 -0.048 0.000 2.295 1 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 1 V C 2.509 178.590 176.094 -0.022 0.000 1.049 1 V CA 2.092 64.364 62.300 -0.047 0.000 1.024 1 V CB -1.260 30.534 31.823 -0.049 0.000 0.648 1 V HN 0.707 nan 8.190 nan 0.000 0.447 2 S N -0.540 115.149 115.700 -0.018 0.000 2.400 2 S HA -0.301 4.168 4.470 -0.000 0.000 0.232 2 S C 2.116 176.712 174.600 -0.006 0.000 1.025 2 S CA 2.261 60.455 58.200 -0.009 0.000 0.993 2 S CB -0.336 62.856 63.200 -0.014 0.000 0.808 2 S HN 0.656 nan 8.310 nan 0.000 0.478 3 K N 0.098 120.490 120.400 -0.012 0.000 2.026 3 K HA -0.043 4.276 4.320 -0.000 0.000 0.208 3 K C 2.139 178.748 176.600 0.015 0.000 1.048 3 K CA 1.560 57.838 56.287 -0.016 0.000 0.929 3 K CB -0.885 31.601 32.500 -0.024 0.000 0.713 3 K HN 0.408 nan 8.250 nan 0.000 0.439 4 G N 0.355 109.191 108.800 0.060 0.000 2.511 4 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 4 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 4 G C 1.207 176.247 174.900 0.234 0.000 1.133 4 G CA 0.284 45.506 45.100 0.204 0.000 0.792 4 G HN 0.438 nan 8.290 nan 0.000 0.539 5 E N -0.256 120.004 120.200 0.100 0.000 2.216 5 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 5 E C 2.142 178.784 176.600 0.069 0.000 0.988 5 E CA 0.391 56.843 56.400 0.086 0.000 0.834 5 E CB 0.112 29.831 29.700 0.032 0.000 0.772 5 E HN 0.546 nan 8.360 nan 0.000 0.479 6 E N -0.180 120.035 120.200 0.025 0.000 2.190 6 E HA -0.023 4.326 4.350 -0.000 0.000 0.191 6 E C 1.906 178.458 176.600 -0.079 0.000 0.978 6 E CA 0.155 56.541 56.400 -0.024 0.000 0.839 6 E CB 0.291 29.961 29.700 -0.050 0.000 0.787 6 E HN 0.195 nan 8.360 nan 0.000 0.473 7 L N -0.556 120.595 121.223 -0.119 0.000 2.156 7 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 7 L C 1.116 177.720 176.870 -0.443 0.000 1.095 7 L CA 0.867 55.468 54.840 -0.397 0.000 0.770 7 L CB 0.024 41.726 42.059 -0.595 0.000 0.914 7 L HN 0.153 nan 8.230 nan 0.000 0.439 8 F N -1.713 118.260 119.950 0.039 0.000 2.706 8 F HA 0.060 4.588 4.527 0.001 0.000 0.313 8 F C 2.245 178.087 175.800 0.071 0.000 1.096 8 F CA 0.209 58.256 58.000 0.078 0.000 1.219 8 F CB -0.267 38.736 39.000 0.006 0.000 1.051 8 F HN -0.044 nan 8.300 nan 0.000 0.568 9 T N -2.242 112.415 114.554 0.172 0.000 2.962 9 T HA 0.135 4.485 4.350 -0.000 0.000 0.270 9 T C 1.304 176.071 174.700 0.112 0.000 1.088 9 T CA 0.920 63.086 62.100 0.111 0.000 1.127 9 T CB -0.396 68.507 68.868 0.058 0.000 0.883 9 T HN 0.195 nan 8.240 nan 0.000 0.493 10 G N 0.501 109.376 108.800 0.124 0.000 2.828 10 G HA2 0.557 4.517 3.960 -0.000 0.000 0.244 10 G HA3 0.557 4.517 3.960 -0.000 0.000 0.244 10 G C -0.916 174.097 174.900 0.189 0.000 1.365 10 G CA -0.785 44.398 45.100 0.138 0.000 1.041 10 G HN 0.239 nan 8.290 nan 0.000 0.560 11 V N 0.009 120.016 119.914 0.156 0.000 2.555 11 V HA 0.372 4.491 4.120 -0.000 0.000 0.286 11 V C -0.090 176.090 176.094 0.144 0.000 1.044 11 V CA -0.216 62.172 62.300 0.148 0.000 1.026 11 V CB 1.059 32.935 31.823 0.088 0.000 0.981 11 V HN 0.353 nan 8.190 nan 0.000 0.480 12 V N 7.411 127.437 119.914 0.187 0.000 2.487 12 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 12 V C -2.356 173.807 176.094 0.114 0.000 1.028 12 V CA -1.932 60.502 62.300 0.223 0.000 0.860 12 V CB 2.107 34.199 31.823 0.449 0.000 0.991 12 V HN 0.735 nan 8.190 nan 0.000 0.427 13 P HA 0.441 nan 4.420 nan 0.000 0.272 13 P C -0.844 176.462 177.300 0.009 0.000 1.223 13 P CA -0.033 63.073 63.100 0.010 0.000 0.784 13 P CB 0.829 32.539 31.700 0.016 0.000 0.923 14 I N 1.580 122.117 120.570 -0.056 0.000 2.647 14 I HA 0.426 4.596 4.170 -0.000 0.000 0.295 14 I C -0.735 175.345 176.117 -0.063 0.000 1.078 14 I CA -0.964 60.304 61.300 -0.054 0.000 1.048 14 I CB 2.142 40.066 38.000 -0.126 0.000 1.239 14 I HN 0.137 nan 8.210 nan 0.000 0.421 15 L N 6.746 127.953 121.223 -0.027 0.000 2.381 15 L HA 0.758 5.098 4.340 -0.000 0.000 0.268 15 L C -1.257 175.629 176.870 0.027 0.000 0.997 15 L CA -0.504 54.324 54.840 -0.020 0.000 0.818 15 L CB 2.087 44.142 42.059 -0.007 0.000 1.310 15 L HN 0.312 nan 8.230 nan 0.000 0.416 16 V N 3.536 123.480 119.914 0.049 0.000 2.709 16 V HA 0.686 4.806 4.120 -0.000 0.000 0.308 16 V C -1.078 175.103 176.094 0.144 0.000 1.062 16 V CA -0.640 61.749 62.300 0.149 0.000 0.901 16 V CB 1.991 34.000 31.823 0.309 0.000 1.003 16 V HN 0.697 nan 8.190 nan 0.000 0.425 17 E N 4.160 124.453 120.200 0.154 0.000 2.263 17 E HA 0.578 4.928 4.350 -0.000 0.000 0.268 17 E C -1.349 175.342 176.600 0.152 0.000 0.884 17 E CA -0.445 56.034 56.400 0.132 0.000 0.766 17 E CB 3.156 32.904 29.700 0.079 0.000 1.196 17 E HN 0.630 nan 8.360 nan 0.000 0.416 18 L N 2.121 123.445 121.223 0.168 0.000 2.386 18 L HA 0.538 4.878 4.340 -0.000 0.000 0.271 18 L C -1.297 175.574 176.870 0.002 0.000 0.993 18 L CA -0.523 54.394 54.840 0.128 0.000 0.819 18 L CB 1.672 43.901 42.059 0.283 0.000 1.294 18 L HN 0.232 nan 8.230 nan 0.000 0.414 19 D N 3.714 124.056 120.400 -0.097 0.000 2.391 19 D HA 0.611 5.251 4.640 -0.000 0.000 0.245 19 D C -0.432 175.630 176.300 -0.398 0.000 1.069 19 D CA -0.052 53.818 54.000 -0.217 0.000 0.831 19 D CB 2.261 42.984 40.800 -0.127 0.000 1.204 19 D HN 0.749 nan 8.370 nan 0.000 0.503 20 G N 0.584 108.908 108.800 -0.794 0.000 2.569 20 G HA2 0.513 4.473 3.960 -0.000 0.000 0.300 20 G HA3 0.513 4.473 3.960 -0.000 0.000 0.300 20 G C -1.403 173.038 174.900 -0.765 0.000 1.269 20 G CA -0.458 43.988 45.100 -1.090 0.000 0.959 20 G HN 0.309 nan 8.290 nan 0.000 0.478 21 D N 0.085 120.268 120.400 -0.362 0.000 2.470 21 D HA 0.331 4.971 4.640 -0.000 0.000 0.233 21 D C -1.314 175.034 176.300 0.079 0.000 1.372 21 D CA -0.255 53.707 54.000 -0.063 0.000 0.994 21 D CB 1.756 42.518 40.800 -0.063 0.000 1.377 21 D HN 0.206 nan 8.370 nan 0.000 0.586 22 V N 4.413 124.464 119.914 0.228 0.000 2.378 22 V HA 0.352 4.471 4.120 -0.000 0.000 0.288 22 V C 0.331 176.584 176.094 0.265 0.000 1.016 22 V CA -0.783 61.637 62.300 0.200 0.000 0.840 22 V CB 1.131 32.975 31.823 0.034 0.000 0.994 22 V HN 0.677 nan 8.190 nan 0.000 0.431 23 N N 4.124 122.985 118.700 0.268 0.000 2.727 23 N HA -0.212 4.527 4.740 -0.000 0.000 0.249 23 N C 1.264 176.829 175.510 0.091 0.000 1.048 23 N CA 1.629 54.813 53.050 0.222 0.000 0.714 23 N CB -1.047 37.625 38.487 0.309 0.000 0.959 23 N HN 1.435 nan 8.380 nan 0.000 0.544 24 G N -1.399 107.437 108.800 0.061 0.000 2.196 24 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.268 24 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.268 24 G C -0.102 174.764 174.900 -0.056 0.000 0.975 24 G CA 0.704 45.793 45.100 -0.019 0.000 0.648 24 G HN 0.740 nan 8.290 nan 0.000 0.538 25 H N 1.333 120.439 119.070 0.059 0.000 3.015 25 H HA 0.273 4.829 4.556 -0.000 0.000 0.268 25 H C 0.682 176.100 175.328 0.150 0.000 1.113 25 H CA 0.348 56.441 56.048 0.075 0.000 1.479 25 H CB 0.482 30.270 29.762 0.045 0.000 1.493 25 H HN 0.329 nan 8.280 nan 0.000 0.486 26 K N 3.735 124.247 120.400 0.186 0.000 2.174 26 K HA 0.349 4.668 4.320 -0.000 0.000 0.275 26 K C -0.463 176.273 176.600 0.227 0.000 1.015 26 K CA -0.381 55.974 56.287 0.113 0.000 0.933 26 K CB 0.980 33.492 32.500 0.019 0.000 1.025 26 K HN 0.390 nan 8.250 nan 0.000 0.463 27 F N -2.243 117.695 119.950 -0.019 0.000 2.693 27 F HA 0.541 5.068 4.527 -0.001 0.000 0.309 27 F C -1.042 174.755 175.800 -0.004 0.000 1.129 27 F CA -1.012 56.976 58.000 -0.020 0.000 0.948 27 F CB 1.293 40.256 39.000 -0.061 0.000 1.315 27 F HN 0.215 nan 8.300 nan 0.000 0.447 28 S N 0.871 116.652 115.700 0.134 0.000 2.568 28 S HA 0.885 5.355 4.470 -0.000 0.000 0.293 28 S C -1.325 173.414 174.600 0.231 0.000 1.089 28 S CA -0.775 57.471 58.200 0.076 0.000 0.945 28 S CB 2.195 65.426 63.200 0.052 0.000 1.077 28 S HN 0.637 nan 8.310 nan 0.000 0.485 29 V N 1.769 121.830 119.914 0.245 0.000 2.760 29 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 29 V C -0.582 175.653 176.094 0.235 0.000 1.077 29 V CA -0.638 61.855 62.300 0.321 0.000 0.910 29 V CB 2.286 34.401 31.823 0.487 0.000 1.008 29 V HN 0.872 nan 8.190 nan 0.000 0.424 30 S N 1.783 117.601 115.700 0.197 0.000 2.503 30 S HA 0.876 5.345 4.470 -0.000 0.000 0.301 30 S C 0.104 174.753 174.600 0.081 0.000 1.087 30 S CA -0.488 57.785 58.200 0.121 0.000 1.042 30 S CB 1.915 65.156 63.200 0.068 0.000 1.043 30 S HN 1.163 nan 8.310 nan 0.000 0.489 31 G N 1.242 110.046 108.800 0.007 0.000 2.571 31 G HA2 0.704 4.664 3.960 -0.000 0.000 0.304 31 G HA3 0.704 4.664 3.960 -0.000 0.000 0.304 31 G C -1.528 173.204 174.900 -0.280 0.000 1.314 31 G CA -0.695 44.234 45.100 -0.285 0.000 0.975 31 G HN 0.594 nan 8.290 nan 0.000 0.485 32 E N -0.502 119.467 120.200 -0.385 0.000 2.367 32 E HA 0.739 5.088 4.350 -0.000 0.000 0.273 32 E C -0.036 176.378 176.600 -0.310 0.000 0.903 32 E CA -0.799 55.445 56.400 -0.260 0.000 0.764 32 E CB 2.774 32.370 29.700 -0.173 0.000 1.252 32 E HN 0.955 nan 8.360 nan 0.000 0.446 33 G N 1.014 109.675 108.800 -0.233 0.000 2.399 33 G HA2 0.289 4.248 3.960 -0.000 0.000 0.256 33 G HA3 0.289 4.248 3.960 -0.000 0.000 0.256 33 G C -1.707 173.077 174.900 -0.194 0.000 1.236 33 G CA -0.592 44.371 45.100 -0.229 0.000 0.914 33 G HN 0.600 nan 8.290 nan 0.000 0.482 34 E N -1.186 118.879 120.200 -0.225 0.000 2.390 34 E HA 0.639 4.988 4.350 -0.000 0.000 0.277 34 E C -0.510 175.871 176.600 -0.365 0.000 0.939 34 E CA -0.898 55.367 56.400 -0.225 0.000 0.769 34 E CB 2.074 31.697 29.700 -0.128 0.000 1.251 34 E HN 1.224 nan 8.360 nan 0.000 0.450 35 G N 0.504 109.005 108.800 -0.497 0.000 2.524 35 G HA2 0.463 4.423 3.960 -0.000 0.000 0.310 35 G HA3 0.463 4.423 3.960 -0.000 0.000 0.310 35 G C -1.525 173.337 174.900 -0.063 0.000 1.279 35 G CA -0.494 44.165 45.100 -0.735 0.000 0.974 35 G HN 0.452 nan 8.290 nan 0.000 0.484 36 D N 1.208 121.683 120.400 0.125 0.000 2.378 36 D HA 0.431 5.071 4.640 -0.000 0.000 0.265 36 D C 1.203 177.718 176.300 0.358 0.000 1.229 36 D CA -0.110 54.072 54.000 0.303 0.000 0.914 36 D CB 1.198 42.179 40.800 0.302 0.000 1.140 36 D HN 0.369 nan 8.370 nan 0.000 0.516 37 A N 1.903 124.996 122.820 0.456 0.000 2.024 37 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 37 A C 2.005 179.646 177.584 0.095 0.000 1.164 37 A CA 1.578 53.802 52.037 0.312 0.000 0.643 37 A CB -0.332 18.811 19.000 0.238 0.000 0.806 37 A HN 0.503 nan 8.150 nan 0.000 0.451 38 T N -1.244 113.296 114.554 -0.022 0.000 2.803 38 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 38 T C 1.025 175.380 174.700 -0.575 0.000 1.052 38 T CA 1.849 63.715 62.100 -0.389 0.000 1.136 38 T CB -0.380 68.084 68.868 -0.673 0.000 0.864 38 T HN 0.680 nan 8.240 nan 0.000 0.467 39 Y N -0.340 120.041 120.300 0.134 0.000 2.481 39 Y HA 0.459 5.008 4.550 -0.003 0.000 0.247 39 Y C 1.751 177.758 175.900 0.178 0.000 1.151 39 Y CA -0.579 57.605 58.100 0.140 0.000 1.238 39 Y CB 0.015 38.569 38.460 0.156 0.000 1.179 39 Y HN 0.229 nan 8.280 nan 0.000 0.524 40 G N 1.033 109.958 108.800 0.208 0.000 2.153 40 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.252 40 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.252 40 G C 0.229 175.217 174.900 0.148 0.000 0.994 40 G CA 0.386 45.583 45.100 0.161 0.000 0.698 40 G HN 0.357 nan 8.290 nan 0.000 0.521 41 K N -0.226 120.261 120.400 0.144 0.000 2.185 41 K HA 0.721 5.041 4.320 -0.000 0.000 0.269 41 K C -0.660 175.813 176.600 -0.211 0.000 0.987 41 K CA -0.914 55.296 56.287 -0.128 0.000 0.865 41 K CB 0.572 33.081 32.500 0.016 0.000 1.090 41 K HN 0.038 nan 8.250 nan 0.000 0.450 42 L N 2.660 123.671 121.223 -0.354 0.000 2.408 42 L HA 0.436 4.775 4.340 -0.000 0.000 0.268 42 L C -0.748 175.938 176.870 -0.306 0.000 0.986 42 L CA -0.372 54.273 54.840 -0.326 0.000 0.820 42 L CB 2.297 44.212 42.059 -0.240 0.000 1.303 42 L HN 0.626 nan 8.230 nan 0.000 0.411 43 T N 4.009 118.404 114.554 -0.266 0.000 2.841 43 T HA 0.860 5.209 4.350 -0.000 0.000 0.285 43 T C -0.721 173.837 174.700 -0.237 0.000 0.991 43 T CA -0.404 61.565 62.100 -0.219 0.000 0.966 43 T CB 1.077 69.836 68.868 -0.182 0.000 0.962 43 T HN 0.281 nan 8.240 nan 0.000 0.438 44 L N 2.320 123.390 121.223 -0.255 0.000 2.466 44 L HA 0.642 4.981 4.340 -0.000 0.000 0.258 44 L C -0.641 175.921 176.870 -0.514 0.000 0.973 44 L CA -0.930 53.642 54.840 -0.447 0.000 0.826 44 L CB 2.652 44.362 42.059 -0.581 0.000 1.372 44 L HN 0.415 nan 8.230 nan 0.000 0.409 45 K N 1.851 121.858 120.400 -0.655 0.000 2.426 45 K HA 0.659 4.979 4.320 -0.000 0.000 0.254 45 K C -1.838 174.343 176.600 -0.700 0.000 0.936 45 K CA -0.402 55.595 56.287 -0.484 0.000 0.801 45 K CB 1.228 33.565 32.500 -0.272 0.000 1.139 45 K HN 0.327 nan 8.250 nan 0.000 0.424 46 F N 4.403 124.213 119.950 -0.233 0.000 2.480 46 F HA 0.531 5.057 4.527 -0.002 0.000 0.329 46 F C 0.067 175.794 175.800 -0.122 0.000 1.091 46 F CA -0.818 57.035 58.000 -0.246 0.000 0.972 46 F CB 1.394 40.146 39.000 -0.413 0.000 1.150 46 F HN 0.232 nan 8.300 nan 0.000 0.467 47 I N 2.255 122.961 120.570 0.227 0.000 2.465 47 I HA 0.258 4.427 4.170 -0.000 0.000 0.291 47 I C -0.900 175.477 176.117 0.434 0.000 1.014 47 I CA -0.772 60.695 61.300 0.277 0.000 1.093 47 I CB 1.881 39.956 38.000 0.124 0.000 1.267 47 I HN 0.592 nan 8.210 nan 0.000 0.431 48 C N 5.014 124.637 119.300 0.538 0.000 2.464 48 C HA 0.235 4.694 4.460 -0.000 0.000 0.370 48 C C 1.776 176.914 174.990 0.247 0.000 1.267 48 C CA -0.100 59.157 59.018 0.399 0.000 1.781 48 C CB -0.480 27.452 27.740 0.320 0.000 2.431 48 C HN 0.962 nan 8.230 nan 0.000 0.556 49 T N 0.715 115.389 114.554 0.201 0.000 3.129 49 T HA -0.022 4.328 4.350 -0.000 0.000 0.251 49 T C 1.132 175.899 174.700 0.113 0.000 1.117 49 T CA 1.033 63.215 62.100 0.135 0.000 1.034 49 T CB -0.353 68.581 68.868 0.110 0.000 0.968 49 T HN 0.845 nan 8.240 nan 0.000 0.526 50 T N -2.340 112.292 114.554 0.131 0.000 3.054 50 T HA 0.625 4.974 4.350 -0.000 0.000 0.255 50 T C 1.343 176.100 174.700 0.094 0.000 1.035 50 T CA 0.165 62.330 62.100 0.110 0.000 0.941 50 T CB 0.271 69.219 68.868 0.133 0.000 1.026 50 T HN 0.793 nan 8.240 nan 0.000 0.533 51 G N 1.650 110.508 108.800 0.098 0.000 2.637 51 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.211 51 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.211 51 G C -0.979 173.964 174.900 0.073 0.000 1.213 51 G CA -0.591 44.554 45.100 0.076 0.000 1.207 51 G HN 0.540 nan 8.290 nan 0.000 0.559 52 K N 0.422 120.841 120.400 0.031 0.000 2.249 52 K HA 0.575 4.894 4.320 -0.000 0.000 0.280 52 K C -0.061 176.489 176.600 -0.083 0.000 1.033 52 K CA -0.607 55.674 56.287 -0.010 0.000 0.946 52 K CB 1.006 33.477 32.500 -0.048 0.000 1.005 52 K HN 0.515 nan 8.250 nan 0.000 0.469 53 L N 7.502 128.623 121.223 -0.171 0.000 2.410 53 L HA 0.192 4.532 4.340 -0.000 0.000 0.273 53 L C -1.797 174.832 176.870 -0.402 0.000 1.144 53 L CA -1.136 53.431 54.840 -0.455 0.000 0.863 53 L CB 0.923 42.453 42.059 -0.883 0.000 1.140 53 L HN 0.628 nan 8.230 nan 0.000 0.463 54 P HA 0.020 nan 4.420 nan 0.000 0.249 54 P C -0.485 176.451 177.300 -0.608 0.000 1.229 54 P CA 0.419 63.255 63.100 -0.438 0.000 0.788 54 P CB 0.033 31.460 31.700 -0.454 0.000 1.072 55 V N -5.247 114.242 119.914 -0.709 0.000 3.130 55 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 55 V C -3.246 172.510 176.094 -0.564 0.000 1.158 55 V CA -3.368 58.487 62.300 -0.740 0.000 1.029 55 V CB 1.516 32.945 31.823 -0.658 0.000 1.057 55 V HN -0.355 nan 8.190 nan 0.000 0.436 56 P HA 0.228 nan 4.420 nan 0.000 0.271 56 P C -0.143 177.108 177.300 -0.080 0.000 1.216 56 P CA 0.198 63.208 63.100 -0.150 0.000 0.771 56 P CB 0.444 32.071 31.700 -0.122 0.000 0.864 57 W N 4.395 125.761 121.300 0.110 0.000 2.321 57 W HA -0.144 4.515 4.660 -0.002 0.000 0.306 57 W C -0.672 175.933 176.519 0.144 0.000 1.217 57 W CA 1.365 58.812 57.345 0.170 0.000 1.257 57 W CB -2.297 27.364 29.460 0.336 0.000 1.145 57 W HN 0.547 nan 8.180 nan 0.000 0.509 58 P HA -0.189 nan 4.420 nan 0.000 0.219 58 P C 1.578 179.074 177.300 0.326 0.000 1.146 58 P CA 2.675 66.000 63.100 0.375 0.000 0.808 58 P CB -0.527 31.375 31.700 0.337 0.000 0.779 59 T N -3.692 110.901 114.554 0.065 0.000 3.007 59 T HA -0.038 4.311 4.350 -0.000 0.000 0.270 59 T C 1.487 176.370 174.700 0.304 0.000 1.107 59 T CA 0.872 63.046 62.100 0.123 0.000 1.118 59 T CB -0.979 67.864 68.868 -0.042 0.000 0.889 59 T HN 0.088 nan 8.240 nan 0.000 0.506 60 L N 0.221 121.502 121.223 0.096 0.000 2.554 60 L HA 0.229 4.569 4.340 -0.000 0.000 0.225 60 L C 2.523 179.206 176.870 -0.313 0.000 1.104 60 L CA -0.121 54.562 54.840 -0.261 0.000 0.866 60 L CB -0.146 41.507 42.059 -0.676 0.000 1.047 60 L HN 0.104 nan 8.230 nan 0.000 0.468 61 V N 0.600 120.537 119.914 0.039 0.000 2.282 61 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 61 V C 2.786 178.883 176.094 0.005 0.000 1.057 61 V CA 2.774 65.078 62.300 0.007 0.000 1.032 61 V CB -1.058 30.626 31.823 -0.231 0.000 0.645 61 V HN 0.686 nan 8.190 nan 0.000 0.447 62 T N -3.468 111.152 114.554 0.109 0.000 2.915 62 T HA -0.176 4.173 4.350 -0.000 0.000 0.269 62 T C 1.706 176.481 174.700 0.124 0.000 1.071 62 T CA 1.857 64.033 62.100 0.126 0.000 1.132 62 T CB -0.517 68.522 68.868 0.286 0.000 0.878 62 T HN 0.470 nan 8.240 nan 0.000 0.479 63 T N 1.314 115.886 114.554 0.030 0.000 2.851 63 T HA 0.234 4.583 4.350 -0.000 0.000 0.262 63 T C 0.466 175.189 174.700 0.040 0.000 1.043 63 T CA 0.349 62.440 62.100 -0.015 0.000 1.140 63 T CB -0.358 68.404 68.868 -0.176 0.000 0.872 63 T HN 0.294 nan 8.240 nan 0.000 0.446 69 M N -0.661 118.927 119.600 -0.019 0.000 2.446 69 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 69 M C 2.284 178.331 176.300 -0.422 0.000 1.066 69 M CA 1.776 56.814 55.300 -0.438 0.000 1.087 69 M CB -0.513 31.329 32.600 -1.263 0.000 1.406 69 M HN 0.801 nan 8.290 nan 0.000 0.459 70 C N -1.101 118.092 119.300 -0.178 0.000 2.437 70 C HA -0.056 4.403 4.460 -0.000 0.000 0.283 70 C C 1.975 176.529 174.990 -0.727 0.000 1.424 70 C CA -0.174 58.620 59.018 -0.373 0.000 1.782 70 C CB -1.960 25.549 27.740 -0.384 0.000 1.833 70 C HN 0.384 nan 8.230 nan 0.000 0.532 71 F N 2.085 121.950 119.950 -0.140 0.000 2.797 71 F HA 0.411 4.936 4.527 -0.002 0.000 0.302 71 F C 1.879 177.637 175.800 -0.071 0.000 1.130 71 F CA 0.176 58.135 58.000 -0.069 0.000 1.387 71 F CB -0.738 38.275 39.000 0.022 0.000 1.107 71 F HN 0.216 nan 8.300 nan 0.000 0.577 72 A N 1.173 124.004 122.820 0.019 0.000 2.520 72 A HA 0.133 4.453 4.320 -0.000 0.000 0.235 72 A C 0.740 178.358 177.584 0.058 0.000 1.065 72 A CA -0.333 51.698 52.037 -0.010 0.000 0.764 72 A CB 0.053 19.040 19.000 -0.022 0.000 1.002 72 A HN 0.374 nan 8.150 nan 0.000 0.502 73 R N 1.630 122.123 120.500 -0.012 0.000 2.196 73 R HA 0.344 4.683 4.340 -0.000 0.000 0.340 73 R C -1.711 174.545 176.300 -0.072 0.000 1.043 73 R CA -0.137 55.964 56.100 0.001 0.000 0.883 73 R CB 0.139 30.432 30.300 -0.011 0.000 1.078 73 R HN 0.674 nan 8.270 nan 0.000 0.462 74 Y N 6.120 126.375 120.300 -0.076 0.000 2.341 74 Y HA 0.300 4.853 4.550 0.005 0.000 0.340 74 Y C -1.745 174.079 175.900 -0.127 0.000 0.997 74 Y CA -2.255 55.782 58.100 -0.106 0.000 1.149 74 Y CB 1.318 39.720 38.460 -0.097 0.000 1.171 74 Y HN 0.595 nan 8.280 nan 0.000 0.494 75 P HA -0.046 nan 4.420 nan 0.000 0.268 75 P C 0.440 177.687 177.300 -0.088 0.000 1.208 75 P CA 0.147 63.181 63.100 -0.109 0.000 0.777 75 P CB 0.864 32.431 31.700 -0.222 0.000 0.875 76 D N 0.784 121.187 120.400 0.005 0.000 2.158 76 D HA -0.265 4.374 4.640 -0.000 0.000 0.197 76 D C 1.552 177.882 176.300 0.049 0.000 0.995 76 D CA 1.353 55.372 54.000 0.031 0.000 0.846 76 D CB -0.227 40.606 40.800 0.054 0.000 0.941 76 D HN 0.562 nan 8.370 nan 0.000 0.456 77 H N -0.625 118.461 119.070 0.028 0.000 2.521 77 H HA -0.029 4.525 4.556 -0.003 0.000 0.286 77 H C 1.231 176.602 175.328 0.071 0.000 1.034 77 H CA 0.732 56.801 56.048 0.035 0.000 1.278 77 H CB -0.344 29.428 29.762 0.016 0.000 1.386 77 H HN 0.331 nan 8.280 nan 0.000 0.567 78 M N 0.407 119.864 119.600 -0.238 0.000 2.405 78 M HA 0.145 4.625 4.480 -0.000 0.000 0.292 78 M C 1.463 177.819 176.300 0.094 0.000 1.111 78 M CA -0.112 55.151 55.300 -0.063 0.000 0.979 78 M CB 0.640 33.092 32.600 -0.246 0.000 1.426 78 M HN 0.032 nan 8.290 nan 0.000 0.509 79 K N 0.700 121.104 120.400 0.006 0.000 2.209 79 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 79 K C 1.512 178.009 176.600 -0.172 0.000 1.048 79 K CA 1.012 57.259 56.287 -0.066 0.000 0.940 79 K CB 0.040 32.511 32.500 -0.049 0.000 0.729 79 K HN 0.505 nan 8.250 nan 0.000 0.451 80 Q N -0.241 119.446 119.800 -0.188 0.000 2.500 80 Q HA -0.111 4.229 4.340 -0.000 0.000 0.213 80 Q C 0.753 176.392 176.000 -0.601 0.000 0.974 80 Q CA 0.777 56.358 55.803 -0.370 0.000 0.918 80 Q CB 0.135 28.645 28.738 -0.380 0.000 0.980 80 Q HN 0.510 nan 8.270 nan 0.000 0.505 81 H N -0.815 118.137 119.070 -0.197 0.000 2.594 81 H HA 0.102 4.658 4.556 0.001 0.000 0.279 81 H C -0.208 174.902 175.328 -0.363 0.000 1.042 81 H CA -0.051 55.866 56.048 -0.218 0.000 1.177 81 H CB 0.615 30.203 29.762 -0.290 0.000 1.524 81 H HN 0.075 nan 8.280 nan 0.000 0.537 82 D N 1.087 121.133 120.400 -0.590 0.000 2.483 82 D HA -0.053 4.587 4.640 -0.000 0.000 0.220 82 D C 0.996 177.052 176.300 -0.407 0.000 1.173 82 D CA -0.469 52.992 54.000 -0.899 0.000 0.964 82 D CB -0.410 39.740 40.800 -1.084 0.000 1.046 82 D HN 0.107 nan 8.370 nan 0.000 0.517 83 F N 3.100 122.756 119.950 -0.489 0.000 2.171 83 F HA -0.140 4.386 4.527 -0.001 0.000 0.300 83 F C 1.136 176.713 175.800 -0.372 0.000 1.090 83 F CA 1.315 59.031 58.000 -0.473 0.000 1.293 83 F CB -0.124 38.491 39.000 -0.640 0.000 1.013 83 F HN 0.195 nan 8.300 nan 0.000 0.486 84 F N 1.080 120.883 119.950 -0.245 0.000 2.113 84 F HA -0.075 4.451 4.527 -0.001 0.000 0.297 84 F C 2.348 178.034 175.800 -0.191 0.000 1.103 84 F CA 1.593 59.453 58.000 -0.232 0.000 1.248 84 F CB -0.992 37.974 39.000 -0.056 0.000 0.999 84 F HN -0.152 nan 8.300 nan 0.000 0.475 85 K N 0.139 120.472 120.400 -0.111 0.000 2.217 85 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 85 K C 2.231 178.787 176.600 -0.073 0.000 1.051 85 K CA 1.300 57.502 56.287 -0.142 0.000 0.952 85 K CB -0.365 31.977 32.500 -0.263 0.000 0.736 85 K HN 0.299 nan 8.250 nan 0.000 0.453 86 S N 1.097 116.668 115.700 -0.216 0.000 2.399 86 S HA -0.105 4.364 4.470 -0.000 0.000 0.231 86 S C 2.154 176.648 174.600 -0.176 0.000 1.022 86 S CA 0.979 59.061 58.200 -0.196 0.000 0.983 86 S CB -0.185 62.871 63.200 -0.240 0.000 0.803 86 S HN 0.268 nan 8.310 nan 0.000 0.480 87 A N 1.056 123.717 122.820 -0.265 0.000 2.206 87 A HA 0.356 4.676 4.320 -0.000 0.000 0.211 87 A C 1.059 178.658 177.584 0.026 0.000 1.158 87 A CA 0.314 52.266 52.037 -0.142 0.000 0.761 87 A CB -0.389 18.496 19.000 -0.191 0.000 0.801 87 A HN 0.481 nan 8.150 nan 0.000 0.473 88 M N -0.281 119.377 119.600 0.097 0.000 2.291 88 M HA 0.233 4.713 4.480 -0.000 0.000 0.324 88 M C -1.647 174.716 176.300 0.104 0.000 1.148 88 M CA -2.475 52.945 55.300 0.199 0.000 1.104 88 M CB 0.147 33.009 32.600 0.438 0.000 1.483 88 M HN -0.054 nan 8.290 nan 0.000 0.467 89 P HA 0.001 nan 4.420 nan 0.000 0.240 89 P C 0.400 177.805 177.300 0.175 0.000 1.190 89 P CA 0.938 64.152 63.100 0.190 0.000 0.781 89 P CB 0.239 31.926 31.700 -0.021 0.000 0.931 90 E N 0.529 120.783 120.200 0.091 0.000 2.085 90 E HA 0.119 4.469 4.350 -0.000 0.000 0.194 90 E C 1.443 178.075 176.600 0.054 0.000 0.994 90 E CA 1.426 57.866 56.400 0.066 0.000 0.801 90 E CB -0.766 28.962 29.700 0.047 0.000 0.743 90 E HN 0.355 nan 8.360 nan 0.000 0.453 91 G N -0.738 108.093 108.800 0.051 0.000 2.466 91 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.316 91 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.316 91 G C -1.292 173.637 174.900 0.048 0.000 1.270 91 G CA -0.571 44.507 45.100 -0.037 0.000 0.982 91 G HN 0.312 nan 8.290 nan 0.000 0.506 92 Y N -2.968 117.399 120.300 0.113 0.000 2.597 92 Y HA 0.757 5.306 4.550 -0.000 0.000 0.340 92 Y C -0.117 175.887 175.900 0.173 0.000 1.097 92 Y CA -1.579 56.622 58.100 0.169 0.000 1.037 92 Y CB 1.036 39.662 38.460 0.276 0.000 1.305 92 Y HN 0.728 nan 8.280 nan 0.000 0.463 93 V N 2.633 122.796 119.914 0.414 0.000 2.546 93 V HA 0.311 4.430 4.120 -0.000 0.000 0.284 93 V C -0.388 175.968 176.094 0.438 0.000 1.050 93 V CA -0.376 62.118 62.300 0.324 0.000 0.981 93 V CB 1.212 33.160 31.823 0.209 0.000 0.990 93 V HN 0.835 nan 8.190 nan 0.000 0.474 94 Q N 3.773 123.801 119.800 0.381 0.000 2.327 94 Q HA 0.475 4.815 4.340 -0.000 0.000 0.270 94 Q C -0.913 175.217 176.000 0.216 0.000 1.022 94 Q CA -0.452 55.555 55.803 0.340 0.000 0.773 94 Q CB 1.481 30.476 28.738 0.429 0.000 1.251 94 Q HN 0.817 nan 8.270 nan 0.000 0.457 95 E N 3.099 123.402 120.200 0.171 0.000 2.227 95 E HA 0.584 4.934 4.350 -0.000 0.000 0.268 95 E C -0.969 175.695 176.600 0.108 0.000 0.907 95 E CA -0.881 55.591 56.400 0.119 0.000 0.786 95 E CB 2.113 31.871 29.700 0.096 0.000 1.191 95 E HN 0.423 nan 8.360 nan 0.000 0.411 96 R N 0.748 121.290 120.500 0.070 0.000 2.740 96 R HA 0.507 4.847 4.340 -0.000 0.000 0.273 96 R C -1.117 175.156 176.300 -0.045 0.000 0.998 96 R CA -0.808 55.311 56.100 0.032 0.000 0.900 96 R CB 2.482 32.797 30.300 0.024 0.000 1.223 96 R HN 0.416 nan 8.270 nan 0.000 0.466 97 T N 2.375 116.861 114.554 -0.114 0.000 2.807 97 T HA 0.518 4.868 4.350 -0.000 0.000 0.279 97 T C -0.075 174.331 174.700 -0.491 0.000 0.993 97 T CA -0.505 61.385 62.100 -0.351 0.000 0.970 97 T CB 1.064 69.623 68.868 -0.516 0.000 0.950 97 T HN 0.310 nan 8.240 nan 0.000 0.441 98 I N 3.610 123.823 120.570 -0.593 0.000 2.354 98 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 98 I C -0.899 174.749 176.117 -0.781 0.000 1.007 98 I CA -0.716 60.125 61.300 -0.765 0.000 1.167 98 I CB 0.802 38.299 38.000 -0.838 0.000 1.320 98 I HN 0.530 nan 8.210 nan 0.000 0.458 99 F N 6.063 125.764 119.950 -0.415 0.000 2.371 99 F HA 0.379 4.905 4.527 -0.002 0.000 0.363 99 F C 0.011 175.556 175.800 -0.424 0.000 1.122 99 F CA -0.451 57.367 58.000 -0.303 0.000 1.129 99 F CB 0.361 39.266 39.000 -0.159 0.000 1.173 99 F HN 0.229 nan 8.300 nan 0.000 0.489 100 F N 2.899 122.838 119.950 -0.019 0.000 2.444 100 F HA 0.247 4.774 4.527 -0.001 0.000 0.360 100 F C 0.686 176.487 175.800 0.001 0.000 1.106 100 F CA -0.815 57.176 58.000 -0.015 0.000 1.170 100 F CB 0.579 39.566 39.000 -0.021 0.000 1.113 100 F HN 0.271 nan 8.300 nan 0.000 0.521 101 K N 3.844 124.325 120.400 0.135 0.000 2.484 101 K HA -0.045 4.275 4.320 -0.000 0.000 0.280 101 K C 0.322 176.966 176.600 0.073 0.000 1.013 101 K CA 0.394 56.725 56.287 0.072 0.000 1.029 101 K CB -0.066 32.464 32.500 0.050 0.000 0.902 101 K HN 0.649 nan 8.250 nan 0.000 0.481 102 D N 1.659 122.078 120.400 0.032 0.000 2.882 102 D HA -0.245 4.395 4.640 -0.000 0.000 0.229 102 D C -0.271 176.037 176.300 0.014 0.000 1.167 102 D CA 1.421 55.431 54.000 0.017 0.000 0.759 102 D CB -0.549 40.263 40.800 0.020 0.000 1.088 102 D HN 0.707 nan 8.370 nan 0.000 0.425 103 D N -1.963 118.444 120.400 0.011 0.000 3.057 103 D HA 0.537 5.177 4.640 -0.000 0.000 0.328 103 D C 0.693 176.859 176.300 -0.224 0.000 1.317 103 D CA 0.215 54.181 54.000 -0.056 0.000 0.973 103 D CB 0.698 41.524 40.800 0.045 0.000 1.424 103 D HN -0.011 nan 8.370 nan 0.000 0.569 104 G N -0.741 107.632 108.800 -0.711 0.000 2.516 104 G HA2 0.458 4.418 3.960 -0.000 0.000 0.276 104 G HA3 0.458 4.418 3.960 -0.000 0.000 0.276 104 G C -0.429 173.975 174.900 -0.828 0.000 1.390 104 G CA -0.159 44.199 45.100 -1.237 0.000 1.050 104 G HN 0.685 nan 8.290 nan 0.000 0.519 105 N N -3.050 115.270 118.700 -0.633 0.000 2.277 105 N HA 0.457 5.196 4.740 -0.000 0.000 0.286 105 N C -1.820 173.864 175.510 0.289 0.000 1.140 105 N CA -0.842 52.148 53.050 -0.101 0.000 0.799 105 N CB 1.571 39.896 38.487 -0.271 0.000 1.596 105 N HN 0.320 nan 8.380 nan 0.000 0.473 106 Y N 0.191 120.608 120.300 0.195 0.000 2.361 106 Y HA 0.507 5.057 4.550 -0.000 0.000 0.332 106 Y C 0.014 175.864 175.900 -0.083 0.000 1.101 106 Y CA -1.032 57.144 58.100 0.128 0.000 1.137 106 Y CB 1.558 40.113 38.460 0.158 0.000 1.207 106 Y HN 0.431 nan 8.280 nan 0.000 0.463 107 K N 1.693 122.158 120.400 0.108 0.000 2.376 107 K HA 0.565 4.884 4.320 -0.000 0.000 0.257 107 K C -0.650 175.958 176.600 0.014 0.000 0.939 107 K CA -0.738 55.552 56.287 0.004 0.000 0.809 107 K CB 1.827 34.317 32.500 -0.017 0.000 1.121 107 K HN 0.735 nan 8.250 nan 0.000 0.425 108 T N -0.156 114.405 114.554 0.012 0.000 2.887 108 T HA 0.529 4.879 4.350 -0.000 0.000 0.288 108 T C -0.628 174.095 174.700 0.038 0.000 1.021 108 T CA -1.031 61.078 62.100 0.015 0.000 1.000 108 T CB 1.923 70.805 68.868 0.023 0.000 1.034 108 T HN 0.569 nan 8.240 nan 0.000 0.467 109 R N 1.144 121.668 120.500 0.039 0.000 2.538 109 R HA 0.706 5.046 4.340 -0.000 0.000 0.292 109 R C -1.626 174.718 176.300 0.073 0.000 1.008 109 R CA -0.663 55.476 56.100 0.064 0.000 0.896 109 R CB 1.621 31.951 30.300 0.051 0.000 1.187 109 R HN 1.004 nan 8.270 nan 0.000 0.440 110 A N 3.724 126.608 122.820 0.108 0.000 2.435 110 A HA 0.510 4.829 4.320 -0.000 0.000 0.304 110 A C -1.197 176.455 177.584 0.114 0.000 1.064 110 A CA -0.762 51.342 52.037 0.112 0.000 0.727 110 A CB 1.694 20.782 19.000 0.146 0.000 1.284 110 A HN 0.773 nan 8.150 nan 0.000 0.415 111 E N 0.944 121.187 120.200 0.071 0.000 2.158 111 E HA 0.502 4.852 4.350 -0.000 0.000 0.271 111 E C -1.312 175.263 176.600 -0.041 0.000 0.911 111 E CA -0.698 55.720 56.400 0.030 0.000 0.767 111 E CB 2.226 31.942 29.700 0.027 0.000 1.120 111 E HN 0.344 nan 8.360 nan 0.000 0.405 112 V N 4.217 124.015 119.914 -0.193 0.000 2.378 112 V HA 0.420 4.540 4.120 -0.000 0.000 0.288 112 V C -0.200 175.675 176.094 -0.366 0.000 1.016 112 V CA -0.576 61.530 62.300 -0.325 0.000 0.840 112 V CB 0.806 32.285 31.823 -0.573 0.000 0.994 112 V HN 0.689 nan 8.190 nan 0.000 0.431 113 K N 3.384 123.648 120.400 -0.227 0.000 2.597 113 K HA 0.593 4.912 4.320 -0.000 0.000 0.282 113 K C -1.556 174.953 176.600 -0.151 0.000 0.975 113 K CA -0.901 55.302 56.287 -0.141 0.000 0.867 113 K CB 1.428 33.900 32.500 -0.047 0.000 1.465 113 K HN 0.193 nan 8.250 nan 0.000 0.417 114 F N 1.543 121.473 119.950 -0.034 0.000 2.429 114 F HA 0.204 4.731 4.527 -0.001 0.000 0.348 114 F C 0.457 176.244 175.800 -0.021 0.000 1.109 114 F CA 0.252 58.232 58.000 -0.033 0.000 1.232 114 F CB 0.958 39.920 39.000 -0.064 0.000 1.157 114 F HN 0.353 nan 8.300 nan 0.000 0.564 115 E N 2.846 123.151 120.200 0.175 0.000 2.255 115 E HA 0.355 4.705 4.350 -0.000 0.000 0.245 115 E C 0.710 177.383 176.600 0.122 0.000 0.909 115 E CA 0.033 56.500 56.400 0.112 0.000 0.747 115 E CB 1.049 30.785 29.700 0.059 0.000 1.215 115 E HN 0.816 nan 8.360 nan 0.000 0.424 116 G N 4.600 113.461 108.800 0.101 0.000 2.591 116 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.298 116 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.298 116 G C 0.655 175.612 174.900 0.096 0.000 1.195 116 G CA 0.474 45.610 45.100 0.060 0.000 0.989 116 G HN 0.490 nan 8.290 nan 0.000 0.551 117 D N 1.234 121.682 120.400 0.079 0.000 2.348 117 D HA 0.192 4.832 4.640 -0.000 0.000 0.216 117 D C 1.370 177.828 176.300 0.263 0.000 0.970 117 D CA 1.440 55.500 54.000 0.099 0.000 0.889 117 D CB -0.098 40.730 40.800 0.046 0.000 0.912 117 D HN 0.390 nan 8.370 nan 0.000 0.524 118 T N 1.283 115.981 114.554 0.239 0.000 2.837 118 T HA 0.263 4.613 4.350 -0.000 0.000 0.285 118 T C -0.118 174.610 174.700 0.047 0.000 0.984 118 T CA -0.688 61.501 62.100 0.149 0.000 1.049 118 T CB 1.825 70.733 68.868 0.067 0.000 0.947 118 T HN -0.111 nan 8.240 nan 0.000 0.472 119 L N 5.312 126.458 121.223 -0.128 0.000 2.260 119 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 119 L C -0.833 175.953 176.870 -0.140 0.000 1.057 119 L CA -0.316 54.266 54.840 -0.430 0.000 0.811 119 L CB 0.590 42.426 42.059 -0.371 0.000 1.184 119 L HN 0.397 nan 8.230 nan 0.000 0.429 120 V N 5.299 125.131 119.914 -0.137 0.000 2.547 120 V HA 0.416 4.536 4.120 -0.000 0.000 0.299 120 V C -0.047 176.035 176.094 -0.020 0.000 1.040 120 V CA -0.828 61.448 62.300 -0.040 0.000 0.913 120 V CB 1.901 33.711 31.823 -0.021 0.000 0.992 120 V HN 0.799 nan 8.190 nan 0.000 0.449 121 N N 3.680 122.407 118.700 0.045 0.000 2.524 121 N HA 0.376 5.115 4.740 -0.000 0.000 0.261 121 N C -0.764 174.806 175.510 0.100 0.000 0.998 121 N CA -0.494 52.604 53.050 0.081 0.000 0.915 121 N CB 1.152 39.732 38.487 0.155 0.000 1.187 121 N HN 0.603 nan 8.380 nan 0.000 0.507 122 R N 3.421 123.965 120.500 0.073 0.000 2.295 122 R HA 0.570 4.909 4.340 -0.000 0.000 0.324 122 R C -0.550 175.796 176.300 0.077 0.000 0.968 122 R CA -0.491 55.652 56.100 0.072 0.000 0.837 122 R CB 0.950 31.277 30.300 0.045 0.000 1.133 122 R HN 0.539 nan 8.270 nan 0.000 0.450 123 I N 1.757 122.377 120.570 0.084 0.000 2.608 123 I HA 0.305 4.475 4.170 -0.000 0.000 0.295 123 I C -0.422 175.705 176.117 0.017 0.000 1.049 123 I CA -0.730 60.610 61.300 0.067 0.000 1.063 123 I CB 2.513 40.570 38.000 0.096 0.000 1.248 123 I HN 0.402 nan 8.210 nan 0.000 0.424 124 E N 5.623 125.819 120.200 -0.006 0.000 2.176 124 E HA 0.627 4.977 4.350 -0.000 0.000 0.267 124 E C -1.307 175.250 176.600 -0.072 0.000 0.893 124 E CA -0.723 55.647 56.400 -0.051 0.000 0.761 124 E CB 3.035 32.716 29.700 -0.031 0.000 1.133 124 E HN 0.375 nan 8.360 nan 0.000 0.409 125 L N 2.562 123.700 121.223 -0.142 0.000 2.365 125 L HA 0.537 4.877 4.340 -0.000 0.000 0.273 125 L C -1.422 175.356 176.870 -0.152 0.000 1.000 125 L CA -0.794 53.948 54.840 -0.163 0.000 0.819 125 L CB 1.079 42.975 42.059 -0.272 0.000 1.284 125 L HN 0.258 nan 8.230 nan 0.000 0.418 126 K N 3.389 123.748 120.400 -0.069 0.000 2.397 126 K HA 0.685 5.005 4.320 -0.000 0.000 0.253 126 K C -0.603 176.059 176.600 0.104 0.000 0.932 126 K CA -0.550 55.733 56.287 -0.006 0.000 0.795 126 K CB 2.069 34.575 32.500 0.012 0.000 1.159 126 K HN 0.773 nan 8.250 nan 0.000 0.424 127 G N 2.524 111.437 108.800 0.188 0.000 2.452 127 G HA2 0.776 4.736 3.960 -0.000 0.000 0.324 127 G HA3 0.776 4.736 3.960 -0.000 0.000 0.324 127 G C -0.482 174.678 174.900 0.434 0.000 1.214 127 G CA -0.699 44.705 45.100 0.508 0.000 0.947 127 G HN 0.566 nan 8.290 nan 0.000 0.478 128 I N -1.404 119.389 120.570 0.372 0.000 2.865 128 I HA 0.649 4.819 4.170 -0.000 0.000 0.302 128 I C -0.368 175.717 176.117 -0.052 0.000 1.140 128 I CA -0.948 60.448 61.300 0.160 0.000 1.021 128 I CB 2.663 40.702 38.000 0.064 0.000 1.233 128 I HN 0.491 nan 8.210 nan 0.000 0.427 129 D N 1.946 122.339 120.400 -0.012 0.000 3.068 129 D HA -0.177 4.463 4.640 -0.000 0.000 0.218 129 D C -0.621 175.532 176.300 -0.245 0.000 1.145 129 D CA 1.033 54.962 54.000 -0.120 0.000 0.896 129 D CB -0.801 39.904 40.800 -0.157 0.000 1.105 129 D HN 0.444 nan 8.370 nan 0.000 0.423 130 F N 1.017 120.979 119.950 0.020 0.000 2.399 130 F HA 0.242 4.768 4.527 -0.002 0.000 0.342 130 F C 1.581 177.371 175.800 -0.016 0.000 1.106 130 F CA -0.038 57.950 58.000 -0.020 0.000 1.196 130 F CB 0.664 39.630 39.000 -0.057 0.000 1.163 130 F HN -0.406 nan 8.300 nan 0.000 0.547 131 K N 2.528 123.012 120.400 0.140 0.000 2.297 131 K HA 0.063 4.382 4.320 -0.000 0.000 0.286 131 K C 0.823 177.466 176.600 0.071 0.000 1.053 131 K CA -0.494 55.837 56.287 0.075 0.000 0.940 131 K CB 0.994 33.518 32.500 0.039 0.000 1.019 131 K HN 0.521 nan 8.250 nan 0.000 0.475 132 E N 2.032 122.267 120.200 0.059 0.000 2.136 132 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 132 E C 0.470 177.077 176.600 0.012 0.000 1.019 132 E CA 1.860 58.286 56.400 0.043 0.000 0.819 132 E CB -0.077 29.649 29.700 0.045 0.000 0.739 132 E HN 0.726 nan 8.360 nan 0.000 0.458 133 D N -1.558 118.850 120.400 0.012 0.000 2.593 133 D HA 0.248 4.888 4.640 -0.000 0.000 0.241 133 D C 0.697 176.996 176.300 -0.001 0.000 1.257 133 D CA -0.011 53.991 54.000 0.003 0.000 0.828 133 D CB 0.050 40.856 40.800 0.010 0.000 1.049 133 D HN 0.065 nan 8.370 nan 0.000 0.490 134 G N -0.059 108.740 108.800 -0.001 0.000 2.563 134 G HA2 0.046 4.006 3.960 -0.000 0.000 0.283 134 G HA3 0.046 4.006 3.960 -0.000 0.000 0.283 134 G C 0.877 175.755 174.900 -0.036 0.000 1.309 134 G CA -0.673 44.427 45.100 -0.001 0.000 1.022 134 G HN 0.035 nan 8.290 nan 0.000 0.501 135 N N -0.816 117.862 118.700 -0.036 0.000 2.381 135 N HA -0.078 4.661 4.740 -0.000 0.000 0.182 135 N C 1.923 177.330 175.510 -0.172 0.000 1.025 135 N CA 0.605 53.615 53.050 -0.067 0.000 0.888 135 N CB 0.019 38.491 38.487 -0.025 0.000 0.965 135 N HN 0.336 nan 8.380 nan 0.000 0.438 136 I N 0.628 121.053 120.570 -0.242 0.000 2.368 136 I HA -0.043 4.127 4.170 -0.000 0.000 0.238 136 I C 2.196 177.987 176.117 -0.544 0.000 1.076 136 I CA 0.552 61.574 61.300 -0.464 0.000 1.397 136 I CB -0.385 37.202 38.000 -0.689 0.000 1.141 136 I HN -0.031 nan 8.210 nan 0.000 0.430 137 L N 0.171 121.147 121.223 -0.412 0.000 2.201 137 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 137 L C 2.151 178.842 176.870 -0.298 0.000 1.105 137 L CA 1.263 55.861 54.840 -0.404 0.000 0.775 137 L CB -0.882 41.047 42.059 -0.217 0.000 0.913 137 L HN 0.413 nan 8.230 nan 0.000 0.440 138 G N -2.819 105.870 108.800 -0.185 0.000 2.985 138 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.209 138 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.209 138 G C 0.285 175.196 174.900 0.018 0.000 1.165 138 G CA -0.259 44.809 45.100 -0.053 0.000 0.776 138 G HN 0.548 nan 8.290 nan 0.000 0.541 139 H N -0.160 118.836 119.070 -0.123 0.000 2.680 139 H HA -0.100 4.456 4.556 -0.001 0.000 0.328 139 H C 0.590 175.885 175.328 -0.055 0.000 1.139 139 H CA 1.167 57.153 56.048 -0.104 0.000 1.124 139 H CB -0.960 28.742 29.762 -0.099 0.000 1.584 139 H HN 0.451 nan 8.280 nan 0.000 0.410 140 K N 0.659 121.064 120.400 0.008 0.000 2.358 140 K HA 0.238 4.558 4.320 -0.000 0.000 0.200 140 K C 0.896 177.517 176.600 0.035 0.000 1.030 140 K CA -0.077 56.224 56.287 0.024 0.000 1.097 140 K CB 1.154 33.660 32.500 0.009 0.000 0.862 140 K HN 0.227 nan 8.250 nan 0.000 0.534 141 L N 2.418 123.658 121.223 0.029 0.000 2.305 141 L HA 0.191 4.530 4.340 -0.000 0.000 0.281 141 L C 0.427 177.367 176.870 0.118 0.000 1.085 141 L CA -0.340 54.533 54.840 0.056 0.000 0.813 141 L CB 0.524 42.580 42.059 -0.005 0.000 1.157 141 L HN 0.045 nan 8.230 nan 0.000 0.436 142 E N 1.423 121.699 120.200 0.127 0.000 2.437 142 E HA -0.109 4.241 4.350 -0.000 0.000 0.263 142 E C -0.888 175.854 176.600 0.238 0.000 1.030 142 E CA 0.133 56.630 56.400 0.162 0.000 0.934 142 E CB 0.498 30.276 29.700 0.129 0.000 0.943 142 E HN 0.343 nan 8.360 nan 0.000 0.444 143 Y N 4.696 125.064 120.300 0.114 0.000 2.724 143 Y HA 0.111 4.663 4.550 0.002 0.000 0.332 143 Y C -0.689 175.302 175.900 0.152 0.000 1.276 143 Y CA -0.293 57.892 58.100 0.143 0.000 1.597 143 Y CB -0.749 37.776 38.460 0.109 0.000 1.584 143 Y HN 0.527 nan 8.280 nan 0.000 0.478 144 N N 1.319 120.047 118.700 0.047 0.000 3.308 144 N HA 0.360 5.099 4.740 -0.000 0.000 0.276 144 N C -2.395 173.227 175.510 0.186 0.000 1.533 144 N CA -1.027 52.058 53.050 0.059 0.000 0.878 144 N CB 1.216 39.758 38.487 0.091 0.000 1.566 144 N HN 0.155 nan 8.380 nan 0.000 0.546 145 Y N -0.493 119.829 120.300 0.037 0.000 2.376 145 Y HA 0.405 4.954 4.550 -0.003 0.000 0.321 145 Y C -1.268 174.670 175.900 0.062 0.000 1.189 145 Y CA -0.740 57.412 58.100 0.086 0.000 1.069 145 Y CB 1.479 39.988 38.460 0.081 0.000 1.292 145 Y HN 0.550 nan 8.280 nan 0.000 0.430 146 N N 1.986 120.643 118.700 -0.072 0.000 2.445 146 N HA 0.262 5.002 4.740 -0.000 0.000 0.264 146 N C -0.632 174.775 175.510 -0.172 0.000 1.227 146 N CA -0.191 52.769 53.050 -0.151 0.000 0.963 146 N CB 1.333 39.618 38.487 -0.336 0.000 1.188 146 N HN 0.475 nan 8.380 nan 0.000 0.491 147 S N 0.213 115.771 115.700 -0.237 0.000 2.565 147 S HA 0.249 4.719 4.470 -0.000 0.000 0.276 147 S C -0.568 173.762 174.600 -0.449 0.000 1.326 147 S CA -0.225 57.884 58.200 -0.151 0.000 1.045 147 S CB 0.110 63.277 63.200 -0.054 0.000 0.918 147 S HN 0.445 nan 8.310 nan 0.000 0.505 148 H N 0.751 119.847 119.070 0.043 0.000 2.930 148 H HA 0.392 4.953 4.556 0.009 0.000 0.371 148 H C -0.870 174.406 175.328 -0.088 0.000 1.169 148 H CA -0.771 55.252 56.048 -0.041 0.000 1.157 148 H CB 1.169 30.878 29.762 -0.089 0.000 1.789 148 H HN 0.546 nan 8.280 nan 0.000 0.547 149 N N 0.638 119.291 118.700 -0.078 0.000 2.430 149 N HA 0.492 5.232 4.740 -0.000 0.000 0.292 149 N C -1.277 173.893 175.510 -0.568 0.000 1.051 149 N CA -0.664 52.175 53.050 -0.351 0.000 0.917 149 N CB 2.102 40.155 38.487 -0.723 0.000 1.164 149 N HN 0.099 nan 8.380 nan 0.000 0.484 150 V N 2.808 122.356 119.914 -0.609 0.000 2.448 150 V HA 0.278 4.397 4.120 -0.000 0.000 0.295 150 V C -1.100 174.671 176.094 -0.539 0.000 1.025 150 V CA -0.653 61.301 62.300 -0.577 0.000 0.859 150 V CB 0.434 31.941 31.823 -0.526 0.000 0.988 150 V HN 0.597 nan 8.190 nan 0.000 0.431 151 Y N 5.027 125.353 120.300 0.044 0.000 2.404 151 Y HA 0.540 5.085 4.550 -0.007 0.000 0.344 151 Y C 0.393 176.297 175.900 0.005 0.000 0.970 151 Y CA -0.542 57.591 58.100 0.054 0.000 1.180 151 Y CB 0.847 39.336 38.460 0.048 0.000 1.138 151 Y HN 0.444 nan 8.280 nan 0.000 0.510 152 I N 5.699 126.245 120.570 -0.040 0.000 2.342 152 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 152 I C -0.210 175.879 176.117 -0.045 0.000 1.010 152 I CA -0.279 60.958 61.300 -0.104 0.000 1.308 152 I CB 0.679 38.488 38.000 -0.318 0.000 1.400 152 I HN 0.518 nan 8.210 nan 0.000 0.488 153 M N 5.063 124.666 119.600 0.006 0.000 2.591 153 M HA 0.683 5.162 4.480 -0.000 0.000 0.306 153 M C -0.331 175.954 176.300 -0.026 0.000 1.190 153 M CA -0.812 54.501 55.300 0.022 0.000 0.889 153 M CB 1.924 34.547 32.600 0.039 0.000 1.728 153 M HN 0.522 nan 8.290 nan 0.000 0.458 154 A N 0.631 123.443 122.820 -0.012 0.000 2.425 154 A HA 0.283 4.603 4.320 -0.000 0.000 0.242 154 A C -0.418 177.132 177.584 -0.057 0.000 1.077 154 A CA 0.052 52.052 52.037 -0.062 0.000 0.781 154 A CB 0.069 19.056 19.000 -0.021 0.000 1.020 154 A HN 0.834 nan 8.150 nan 0.000 0.494 155 D N 1.020 121.363 120.400 -0.094 0.000 2.502 155 D HA 0.246 4.886 4.640 -0.000 0.000 0.301 155 D C 0.762 177.028 176.300 -0.057 0.000 1.202 155 D CA -0.231 53.732 54.000 -0.062 0.000 0.878 155 D CB 0.307 41.063 40.800 -0.074 0.000 1.062 155 D HN 0.559 nan 8.370 nan 0.000 0.499 156 K N 0.286 120.666 120.400 -0.033 0.000 2.097 156 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 156 K C 1.813 178.409 176.600 -0.007 0.000 1.049 156 K CA 0.931 57.207 56.287 -0.018 0.000 0.933 156 K CB 0.290 32.788 32.500 -0.004 0.000 0.717 156 K HN 0.330 nan 8.250 nan 0.000 0.442 157 Q N 0.776 120.574 119.800 -0.004 0.000 2.118 157 Q HA -0.212 4.128 4.340 -0.000 0.000 0.211 157 Q C 0.981 176.984 176.000 0.005 0.000 0.998 157 Q CA 1.783 57.587 55.803 0.002 0.000 0.872 157 Q CB 0.109 28.848 28.738 0.002 0.000 0.925 157 Q HN 0.214 nan 8.270 nan 0.000 0.414 158 K N -0.436 119.962 120.400 -0.004 0.000 2.373 158 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 158 K C 0.041 176.644 176.600 0.004 0.000 1.025 158 K CA 0.049 56.338 56.287 0.002 0.000 1.115 158 K CB 0.533 33.029 32.500 -0.007 0.000 0.858 158 K HN 0.125 nan 8.250 nan 0.000 0.525 159 N N 1.029 119.729 118.700 0.001 0.000 2.721 159 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 159 N C -0.451 175.060 175.510 0.002 0.000 1.072 159 N CA 1.093 54.157 53.050 0.024 0.000 0.710 159 N CB -0.880 37.645 38.487 0.063 0.000 0.993 159 N HN 0.522 nan 8.380 nan 0.000 0.547 160 G N -1.262 107.444 108.800 -0.156 0.000 2.871 160 G HA2 0.711 4.671 3.960 -0.000 0.000 0.282 160 G HA3 0.711 4.671 3.960 -0.000 0.000 0.282 160 G C -0.615 173.907 174.900 -0.630 0.000 1.212 160 G CA -0.289 44.507 45.100 -0.506 0.000 0.812 160 G HN 0.545 nan 8.290 nan 0.000 0.547 161 I N -2.683 117.446 120.570 -0.735 0.000 3.002 161 I HA 0.805 4.975 4.170 -0.000 0.000 0.310 161 I C -1.148 174.838 176.117 -0.219 0.000 1.087 161 I CA -1.210 59.813 61.300 -0.461 0.000 1.017 161 I CB 2.579 40.223 38.000 -0.593 0.000 1.226 161 I HN 0.235 nan 8.210 nan 0.000 0.443 162 K N 2.260 122.602 120.400 -0.097 0.000 2.318 162 K HA 0.809 5.129 4.320 -0.000 0.000 0.249 162 K C -1.597 175.032 176.600 0.048 0.000 0.942 162 K CA -0.894 55.394 56.287 0.003 0.000 0.808 162 K CB 3.053 35.570 32.500 0.029 0.000 1.189 162 K HN 0.479 nan 8.250 nan 0.000 0.428 163 V N 2.037 122.014 119.914 0.104 0.000 2.733 163 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 163 V C -0.912 175.277 176.094 0.158 0.000 1.084 163 V CA -0.989 61.415 62.300 0.174 0.000 0.905 163 V CB 1.984 33.956 31.823 0.248 0.000 1.010 163 V HN 0.853 nan 8.190 nan 0.000 0.424 164 N N 3.654 122.469 118.700 0.192 0.000 2.277 164 N HA 0.783 5.523 4.740 -0.000 0.000 0.286 164 N C -1.396 174.246 175.510 0.220 0.000 1.140 164 N CA -0.302 52.735 53.050 -0.022 0.000 0.799 164 N CB 3.143 41.551 38.487 -0.130 0.000 1.596 164 N HN 0.715 nan 8.380 nan 0.000 0.473 165 F N -1.084 118.765 119.950 -0.168 0.000 2.822 165 F HA 0.404 4.932 4.527 0.000 0.000 0.323 165 F C -2.052 173.657 175.800 -0.152 0.000 1.133 165 F CA -0.992 56.942 58.000 -0.109 0.000 0.941 165 F CB 0.671 39.589 39.000 -0.137 0.000 1.263 165 F HN 0.257 nan 8.300 nan 0.000 0.451 166 K N 3.441 123.862 120.400 0.035 0.000 2.450 166 K HA 0.584 4.903 4.320 -0.000 0.000 0.257 166 K C -1.237 175.286 176.600 -0.129 0.000 0.953 166 K CA -0.860 55.382 56.287 -0.075 0.000 0.844 166 K CB 2.093 34.577 32.500 -0.027 0.000 1.103 166 K HN 0.472 nan 8.250 nan 0.000 0.429 167 I N 3.024 123.420 120.570 -0.290 0.000 2.428 167 I HA 0.241 4.410 4.170 -0.000 0.000 0.289 167 I C 0.311 176.195 176.117 -0.388 0.000 1.019 167 I CA -0.540 60.386 61.300 -0.624 0.000 1.351 167 I CB 1.105 38.722 38.000 -0.639 0.000 1.412 167 I HN 0.438 nan 8.210 nan 0.000 0.513 168 R N 5.221 125.593 120.500 -0.213 0.000 2.246 168 R HA 0.311 4.650 4.340 -0.000 0.000 0.332 168 R C -0.620 175.530 176.300 -0.251 0.000 0.974 168 R CA -0.538 55.492 56.100 -0.116 0.000 0.837 168 R CB 0.701 31.025 30.300 0.039 0.000 1.145 168 R HN 0.448 nan 8.270 nan 0.000 0.467 169 H N 2.464 121.522 119.070 -0.020 0.000 2.705 169 H HA 0.145 4.702 4.556 0.002 0.000 0.291 169 H C -0.145 175.186 175.328 0.004 0.000 1.085 169 H CA -0.630 55.398 56.048 -0.033 0.000 1.357 169 H CB 0.678 30.460 29.762 0.033 0.000 1.419 169 H HN 0.369 nan 8.280 nan 0.000 0.462 170 N N 3.134 121.891 118.700 0.095 0.000 2.454 170 N HA 0.099 4.839 4.740 -0.000 0.000 0.254 170 N C 0.261 175.826 175.510 0.092 0.000 1.228 170 N CA 0.194 53.290 53.050 0.077 0.000 0.900 170 N CB 0.955 39.473 38.487 0.052 0.000 1.089 170 N HN 0.479 nan 8.380 nan 0.000 0.449 171 I N 0.301 120.915 120.570 0.073 0.000 2.603 171 I HA 0.181 4.351 4.170 -0.000 0.000 0.300 171 I C 0.556 176.705 176.117 0.052 0.000 1.017 171 I CA -0.813 60.526 61.300 0.064 0.000 1.098 171 I CB 1.695 39.728 38.000 0.057 0.000 1.279 171 I HN 0.491 nan 8.210 nan 0.000 0.437 172 E N 2.317 122.547 120.200 0.051 0.000 2.594 172 E HA 0.043 4.393 4.350 -0.000 0.000 0.300 172 E C -0.616 176.005 176.600 0.035 0.000 1.568 172 E CA -0.023 56.404 56.400 0.045 0.000 1.811 172 E CB -0.413 29.315 29.700 0.047 0.000 1.458 172 E HN 0.669 nan 8.360 nan 0.000 0.470 173 D N -0.965 119.455 120.400 0.033 0.000 2.489 173 D HA 0.077 4.716 4.640 -0.000 0.000 0.343 173 D C 1.175 177.491 176.300 0.026 0.000 1.295 173 D CA 0.133 54.149 54.000 0.027 0.000 0.908 173 D CB -0.242 40.572 40.800 0.024 0.000 1.382 173 D HN 0.280 nan 8.370 nan 0.000 0.468 174 G N 0.279 109.097 108.800 0.029 0.000 2.234 174 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.235 174 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.235 174 G C 0.468 175.384 174.900 0.026 0.000 0.997 174 G CA 0.210 45.325 45.100 0.025 0.000 0.623 174 G HN 0.555 nan 8.290 nan 0.000 0.514 175 S N -0.180 115.537 115.700 0.029 0.000 2.560 175 S HA 0.430 4.900 4.470 -0.000 0.000 0.276 175 S C 0.707 175.332 174.600 0.042 0.000 1.350 175 S CA 0.565 58.784 58.200 0.033 0.000 1.024 175 S CB 0.766 63.987 63.200 0.036 0.000 0.864 175 S HN 1.721 nan 8.310 nan 0.000 0.536 176 V N 1.854 121.795 119.914 0.046 0.000 2.769 176 V HA 0.715 4.834 4.120 -0.000 0.000 0.312 176 V C -0.739 175.406 176.094 0.085 0.000 1.061 176 V CA -1.086 61.252 62.300 0.062 0.000 0.931 176 V CB 1.758 33.607 31.823 0.044 0.000 1.010 176 V HN 0.751 nan 8.190 nan 0.000 0.433 177 Q N 3.060 122.941 119.800 0.135 0.000 2.360 177 Q HA 0.574 4.913 4.340 -0.000 0.000 0.254 177 Q C -1.083 175.043 176.000 0.210 0.000 0.975 177 Q CA -0.159 55.755 55.803 0.186 0.000 0.912 177 Q CB 1.085 29.957 28.738 0.222 0.000 1.212 177 Q HN 0.881 nan 8.270 nan 0.000 0.452 178 L N 2.970 124.276 121.223 0.138 0.000 2.367 178 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 178 L C -0.230 176.674 176.870 0.057 0.000 1.129 178 L CA -0.551 54.329 54.840 0.066 0.000 0.839 178 L CB 1.068 43.145 42.059 0.030 0.000 1.133 178 L HN 0.791 nan 8.230 nan 0.000 0.453 179 A N 3.255 126.040 122.820 -0.058 0.000 2.409 179 A HA 0.300 4.619 4.320 -0.000 0.000 0.300 179 A C -0.787 176.684 177.584 -0.188 0.000 1.273 179 A CA -0.648 51.198 52.037 -0.318 0.000 0.774 179 A CB 0.416 19.227 19.000 -0.314 0.000 1.144 179 A HN 0.657 nan 8.150 nan 0.000 0.472 180 D N 2.079 122.371 120.400 -0.181 0.000 2.339 180 D HA 0.218 4.858 4.640 -0.000 0.000 0.241 180 D C -0.699 175.518 176.300 -0.138 0.000 1.183 180 D CA 0.404 54.365 54.000 -0.065 0.000 0.859 180 D CB 0.494 41.371 40.800 0.129 0.000 1.067 180 D HN 0.567 nan 8.370 nan 0.000 0.484 181 H N 2.142 120.872 119.070 -0.566 0.000 2.517 181 H HA 0.251 4.808 4.556 0.002 0.000 0.317 181 H C -0.736 174.179 175.328 -0.688 0.000 1.080 181 H CA -0.080 55.545 56.048 -0.704 0.000 1.301 181 H CB 0.440 29.283 29.762 -1.533 0.000 1.425 181 H HN 0.312 nan 8.280 nan 0.000 0.471 182 Y N 1.568 121.792 120.300 -0.127 0.000 2.341 182 Y HA 0.307 4.858 4.550 0.002 0.000 0.338 182 Y C 0.057 175.952 175.900 -0.008 0.000 0.965 182 Y CA -0.614 57.474 58.100 -0.019 0.000 1.108 182 Y CB 1.676 40.178 38.460 0.070 0.000 1.180 182 Y HN 0.556 nan 8.280 nan 0.000 0.458 183 Q N 3.057 122.932 119.800 0.126 0.000 2.347 183 Q HA 0.505 4.844 4.340 -0.000 0.000 0.271 183 Q C -1.756 174.323 176.000 0.131 0.000 1.064 183 Q CA -0.973 54.915 55.803 0.142 0.000 0.800 183 Q CB 2.335 31.195 28.738 0.202 0.000 1.304 183 Q HN 0.775 nan 8.270 nan 0.000 0.438 184 Q N 2.308 122.179 119.800 0.118 0.000 2.323 184 Q HA 0.491 4.830 4.340 -0.000 0.000 0.271 184 Q C -1.764 174.289 176.000 0.088 0.000 1.048 184 Q CA -0.583 55.267 55.803 0.077 0.000 0.792 184 Q CB 1.671 30.454 28.738 0.075 0.000 1.280 184 Q HN 0.630 nan 8.270 nan 0.000 0.441 185 N N 1.083 119.791 118.700 0.014 0.000 2.284 185 N HA 0.614 5.353 4.740 -0.000 0.000 0.300 185 N C -1.640 173.879 175.510 0.016 0.000 1.047 185 N CA -0.451 52.635 53.050 0.061 0.000 0.821 185 N CB 2.268 40.762 38.487 0.012 0.000 1.337 185 N HN 0.601 nan 8.380 nan 0.000 0.482 186 T N -1.818 112.864 114.554 0.213 0.000 2.912 186 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 186 T C -3.108 171.824 174.700 0.386 0.000 1.052 186 T CA -2.109 60.138 62.100 0.244 0.000 0.996 186 T CB 2.218 71.171 68.868 0.142 0.000 1.070 186 T HN 0.106 nan 8.240 nan 0.000 0.465 187 P HA 0.315 nan 4.420 nan 0.000 0.271 187 P C 0.658 178.077 177.300 0.198 0.000 1.218 187 P CA -0.468 62.812 63.100 0.300 0.000 0.780 187 P CB 0.956 32.785 31.700 0.215 0.000 0.901 188 I N 0.752 121.420 120.570 0.164 0.000 2.277 188 I HA -0.016 4.153 4.170 -0.000 0.000 0.243 188 I C 1.714 177.881 176.117 0.083 0.000 1.094 188 I CA 1.072 62.438 61.300 0.111 0.000 1.393 188 I CB -0.628 37.423 38.000 0.085 0.000 1.078 188 I HN 0.431 nan 8.210 nan 0.000 0.417 189 G N -0.261 108.582 108.800 0.073 0.000 2.621 189 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.271 189 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.271 189 G C -0.104 174.828 174.900 0.054 0.000 1.236 189 G CA 0.009 45.141 45.100 0.053 0.000 0.958 189 G HN 0.227 nan 8.290 nan 0.000 0.512 190 D N -1.702 118.722 120.400 0.040 0.000 2.369 190 D HA 0.196 4.836 4.640 -0.000 0.000 0.211 190 D C 1.499 177.818 176.300 0.031 0.000 1.077 190 D CA 0.383 54.405 54.000 0.038 0.000 0.842 190 D CB -0.154 40.664 40.800 0.030 0.000 0.947 190 D HN 0.502 nan 8.370 nan 0.000 0.509 191 G N 0.522 109.338 108.800 0.025 0.000 2.684 191 G HA2 0.324 4.284 3.960 -0.000 0.000 0.255 191 G HA3 0.324 4.284 3.960 -0.000 0.000 0.255 191 G C -2.101 172.809 174.900 0.015 0.000 1.219 191 G CA -0.876 44.233 45.100 0.015 0.000 0.901 191 G HN 0.119 nan 8.290 nan 0.000 0.548 192 P HA 0.317 nan 4.420 nan 0.000 0.268 192 P C -0.209 177.085 177.300 -0.011 0.000 1.205 192 P CA -0.214 62.886 63.100 0.001 0.000 0.771 192 P CB 1.162 32.856 31.700 -0.010 0.000 0.858 193 V N 0.208 120.126 119.914 0.007 0.000 3.078 193 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 193 V C -0.671 175.436 176.094 0.021 0.000 1.138 193 V CA -1.227 61.066 62.300 -0.011 0.000 1.007 193 V CB 1.829 33.693 31.823 0.068 0.000 1.045 193 V HN 0.228 nan 8.190 nan 0.000 0.432 194 L N 3.321 124.538 121.223 -0.010 0.000 2.315 194 L HA 0.448 4.787 4.340 -0.000 0.000 0.283 194 L C -0.454 176.472 176.870 0.095 0.000 1.089 194 L CA -0.158 54.674 54.840 -0.013 0.000 0.833 194 L CB 0.765 42.753 42.059 -0.118 0.000 1.170 194 L HN 0.506 nan 8.230 nan 0.000 0.442 195 L N 6.615 127.864 121.223 0.042 0.000 2.265 195 L HA 0.452 4.791 4.340 -0.000 0.000 0.289 195 L C -1.896 174.995 176.870 0.034 0.000 1.033 195 L CA -1.791 53.068 54.840 0.033 0.000 0.814 195 L CB 1.147 43.213 42.059 0.012 0.000 1.203 195 L HN 0.407 nan 8.230 nan 0.000 0.423 196 P HA 0.195 nan 4.420 nan 0.000 0.281 196 P C -0.986 176.487 177.300 0.290 0.000 1.249 196 P CA -0.616 62.643 63.100 0.265 0.000 0.810 196 P CB 1.228 33.155 31.700 0.378 0.000 1.008 197 D N 0.938 121.594 120.400 0.427 0.000 2.368 197 D HA 0.074 4.713 4.640 -0.000 0.000 0.240 197 D C 0.296 176.742 176.300 0.244 0.000 1.169 197 D CA 0.296 54.433 54.000 0.227 0.000 0.906 197 D CB 0.004 40.882 40.800 0.128 0.000 1.187 197 D HN 0.240 nan 8.370 nan 0.000 0.435 198 N N 1.967 120.766 118.700 0.165 0.000 2.411 198 N HA 0.036 4.776 4.740 -0.000 0.000 0.261 198 N C 0.035 175.675 175.510 0.216 0.000 1.248 198 N CA 0.509 53.659 53.050 0.166 0.000 0.885 198 N CB 0.127 38.686 38.487 0.119 0.000 1.062 198 N HN 0.445 nan 8.380 nan 0.000 0.471 199 H N -0.546 118.587 119.070 0.105 0.000 2.960 199 H HA 0.387 4.942 4.556 -0.002 0.000 0.323 199 H C -1.243 174.164 175.328 0.132 0.000 1.326 199 H CA -0.887 55.185 56.048 0.040 0.000 1.124 199 H CB 0.585 30.299 29.762 -0.080 0.000 1.853 199 H HN 0.485 nan 8.280 nan 0.000 0.536 200 Y N -0.025 120.279 120.300 0.007 0.000 2.562 200 Y HA 0.694 5.242 4.550 -0.003 0.000 0.343 200 Y C -1.251 174.566 175.900 -0.137 0.000 1.025 200 Y CA -1.540 56.434 58.100 -0.210 0.000 1.082 200 Y CB 1.389 39.575 38.460 -0.457 0.000 1.264 200 Y HN 0.483 nan 8.280 nan 0.000 0.478 201 L N 2.557 123.794 121.223 0.022 0.000 2.307 201 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 201 L C -0.397 176.538 176.870 0.109 0.000 1.023 201 L CA -0.879 53.959 54.840 -0.004 0.000 0.810 201 L CB 1.827 43.893 42.059 0.011 0.000 1.231 201 L HN 0.699 nan 8.230 nan 0.000 0.423 202 S N 1.941 117.679 115.700 0.063 0.000 2.438 202 S HA 0.496 4.966 4.470 -0.000 0.000 0.293 202 S C -0.891 173.710 174.600 0.003 0.000 1.141 202 S CA -0.350 57.906 58.200 0.094 0.000 1.080 202 S CB 0.328 63.596 63.200 0.114 0.000 0.978 202 S HN 0.237 nan 8.310 nan 0.000 0.479 203 Y N 2.176 122.463 120.300 -0.021 0.000 2.377 203 Y HA 0.469 5.016 4.550 -0.005 0.000 0.339 203 Y C 0.157 176.095 175.900 0.063 0.000 1.011 203 Y CA -0.682 57.425 58.100 0.012 0.000 1.093 203 Y CB 1.470 39.916 38.460 -0.022 0.000 1.201 203 Y HN 0.510 nan 8.280 nan 0.000 0.455 204 Q N 1.330 121.270 119.800 0.233 0.000 2.356 204 Q HA 0.710 5.050 4.340 -0.000 0.000 0.270 204 Q C -1.348 174.790 176.000 0.229 0.000 1.058 204 Q CA -0.894 55.045 55.803 0.227 0.000 0.802 204 Q CB 2.381 31.230 28.738 0.185 0.000 1.303 204 Q HN 0.467 nan 8.270 nan 0.000 0.444 205 S N 0.754 116.577 115.700 0.205 0.000 2.538 205 S HA 0.891 5.361 4.470 -0.000 0.000 0.288 205 S C -1.312 173.353 174.600 0.110 0.000 1.108 205 S CA -0.872 57.389 58.200 0.102 0.000 0.971 205 S CB 1.708 64.865 63.200 -0.073 0.000 1.041 205 S HN 0.672 nan 8.310 nan 0.000 0.483 206 A N 3.352 126.206 122.820 0.057 0.000 2.330 206 A HA 0.801 5.120 4.320 -0.000 0.000 0.313 206 A C -0.885 176.693 177.584 -0.010 0.000 1.124 206 A CA -0.680 51.388 52.037 0.051 0.000 0.774 206 A CB 0.539 19.586 19.000 0.079 0.000 1.198 206 A HN 0.785 nan 8.150 nan 0.000 0.465 207 L N 2.423 123.610 121.223 -0.061 0.000 2.317 207 L HA 0.775 5.115 4.340 -0.000 0.000 0.281 207 L C 0.444 177.300 176.870 -0.023 0.000 1.024 207 L CA -0.442 54.286 54.840 -0.186 0.000 0.810 207 L CB 1.737 43.400 42.059 -0.660 0.000 1.240 207 L HN 0.900 nan 8.230 nan 0.000 0.427 208 S N 1.672 117.451 115.700 0.131 0.000 2.688 208 S HA 0.694 5.163 4.470 -0.000 0.000 0.275 208 S C -1.312 173.422 174.600 0.223 0.000 1.175 208 S CA -1.090 57.247 58.200 0.229 0.000 0.818 208 S CB 2.746 66.013 63.200 0.111 0.000 1.157 208 S HN 0.418 nan 8.310 nan 0.000 0.482 209 K N 0.933 121.417 120.400 0.141 0.000 2.318 209 K HA 0.493 4.813 4.320 -0.000 0.000 0.249 209 K C -1.703 175.028 176.600 0.220 0.000 0.942 209 K CA -0.510 55.851 56.287 0.124 0.000 0.808 209 K CB 1.818 34.303 32.500 -0.026 0.000 1.189 209 K HN 0.817 nan 8.250 nan 0.000 0.428 210 D N 3.219 123.859 120.400 0.400 0.000 2.313 210 D HA 0.172 4.812 4.640 -0.000 0.000 0.239 210 D C -1.566 174.748 176.300 0.022 0.000 1.142 210 D CA -2.095 51.937 54.000 0.053 0.000 0.847 210 D CB 1.362 42.060 40.800 -0.170 0.000 1.082 210 D HN 0.073 nan 8.370 nan 0.000 0.480 211 P HA -0.036 nan 4.420 nan 0.000 0.230 211 P C 0.357 177.646 177.300 -0.018 0.000 1.158 211 P CA 0.452 63.559 63.100 0.011 0.000 0.769 211 P CB 0.462 32.166 31.700 0.006 0.000 0.807 212 N N 0.028 118.696 118.700 -0.054 0.000 2.268 212 N HA 0.024 4.763 4.740 -0.000 0.000 0.204 212 N C 0.100 175.546 175.510 -0.105 0.000 1.124 212 N CA 0.268 53.278 53.050 -0.067 0.000 0.838 212 N CB 0.298 38.749 38.487 -0.061 0.000 0.994 212 N HN 0.229 nan 8.380 nan 0.000 0.489 213 E N 0.787 120.890 120.200 -0.162 0.000 2.145 213 E HA 0.238 4.588 4.350 -0.000 0.000 0.270 213 E C 0.382 176.910 176.600 -0.119 0.000 0.906 213 E CA -0.424 55.819 56.400 -0.261 0.000 0.761 213 E CB 0.865 30.135 29.700 -0.717 0.000 1.116 213 E HN -0.318 nan 8.360 nan 0.000 0.408 214 K N 2.874 123.238 120.400 -0.060 0.000 2.262 214 K HA 0.186 4.506 4.320 -0.000 0.000 0.200 214 K C 0.249 176.881 176.600 0.053 0.000 1.049 214 K CA 0.379 56.670 56.287 0.007 0.000 0.979 214 K CB -0.029 32.471 32.500 -0.001 0.000 0.773 214 K HN 0.429 nan 8.250 nan 0.000 0.474 215 R N 1.676 122.206 120.500 0.050 0.000 2.694 215 R HA 0.023 4.362 4.340 -0.000 0.000 0.268 215 R C -0.008 176.437 176.300 0.241 0.000 1.061 215 R CA -0.296 55.871 56.100 0.113 0.000 1.133 215 R CB 0.220 30.573 30.300 0.087 0.000 1.020 215 R HN -0.017 nan 8.270 nan 0.000 0.475 216 D N 2.022 122.577 120.400 0.259 0.000 2.425 216 D HA 0.004 4.643 4.640 -0.000 0.000 0.247 216 D C -0.466 176.125 176.300 0.487 0.000 1.147 216 D CA 0.715 54.933 54.000 0.364 0.000 0.879 216 D CB 0.414 41.430 40.800 0.361 0.000 1.179 216 D HN 0.539 nan 8.370 nan 0.000 0.456 217 H N 1.318 120.420 119.070 0.053 0.000 2.981 217 H HA 0.485 5.040 4.556 -0.000 0.000 0.327 217 H C -1.656 172.994 175.328 -1.130 0.000 1.342 217 H CA -1.105 54.664 56.048 -0.465 0.000 1.123 217 H CB 0.811 30.445 29.762 -0.214 0.000 1.851 217 H HN 0.436 nan 8.280 nan 0.000 0.531 218 M N 2.232 121.214 119.600 -1.030 0.000 2.324 218 M HA 0.445 4.925 4.480 -0.000 0.000 0.288 218 M C -2.009 174.231 176.300 -0.100 0.000 1.097 218 M CA -0.791 54.146 55.300 -0.604 0.000 0.928 218 M CB 2.141 34.413 32.600 -0.546 0.000 1.648 218 M HN 0.375 nan 8.290 nan 0.000 0.460 219 V N 5.221 125.142 119.914 0.012 0.000 2.407 219 V HA 0.541 4.661 4.120 -0.000 0.000 0.278 219 V C -0.810 175.305 176.094 0.034 0.000 1.037 219 V CA -0.659 61.652 62.300 0.018 0.000 0.900 219 V CB 1.365 33.209 31.823 0.034 0.000 0.983 219 V HN 0.753 nan 8.190 nan 0.000 0.459 220 L N 6.705 127.946 121.223 0.030 0.000 2.381 220 L HA 0.759 5.098 4.340 -0.000 0.000 0.274 220 L C -1.161 175.690 176.870 -0.030 0.000 0.988 220 L CA -0.434 54.434 54.840 0.048 0.000 0.824 220 L CB 1.689 43.877 42.059 0.214 0.000 1.263 220 L HN 0.606 nan 8.230 nan 0.000 0.410 221 L N 4.141 125.329 121.223 -0.058 0.000 2.341 221 L HA 0.684 5.024 4.340 -0.000 0.000 0.278 221 L C -0.979 175.792 176.870 -0.164 0.000 1.005 221 L CA 0.184 54.936 54.840 -0.147 0.000 0.818 221 L CB 1.753 43.746 42.059 -0.111 0.000 1.259 221 L HN 0.774 nan 8.230 nan 0.000 0.418 222 E N 3.790 123.810 120.200 -0.300 0.000 2.293 222 E HA 0.509 4.859 4.350 -0.000 0.000 0.270 222 E C -1.790 174.531 176.600 -0.466 0.000 0.879 222 E CA -0.526 55.759 56.400 -0.192 0.000 0.756 222 E CB 2.018 31.698 29.700 -0.033 0.000 1.208 222 E HN 0.476 nan 8.360 nan 0.000 0.428 223 F N 1.350 121.284 119.950 -0.027 0.000 2.507 223 F HA 0.501 5.030 4.527 0.003 0.000 0.325 223 F C -0.453 175.232 175.800 -0.192 0.000 1.116 223 F CA -0.825 57.134 58.000 -0.068 0.000 0.930 223 F CB 1.704 40.687 39.000 -0.028 0.000 1.146 223 F HN 0.075 nan 8.300 nan 0.000 0.447 224 V N 1.981 121.838 119.914 -0.096 0.000 2.623 224 V HA 0.630 4.750 4.120 -0.000 0.000 0.304 224 V C -0.720 175.247 176.094 -0.212 0.000 1.054 224 V CA -0.646 61.414 62.300 -0.399 0.000 0.882 224 V CB 2.080 33.474 31.823 -0.715 0.000 1.002 224 V HN 0.812 nan 8.190 nan 0.000 0.424 225 T N 3.214 117.640 114.554 -0.214 0.000 2.881 225 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 225 T C -0.028 174.512 174.700 -0.267 0.000 1.000 225 T CA -0.352 61.635 62.100 -0.188 0.000 0.978 225 T CB 1.880 70.688 68.868 -0.099 0.000 0.997 225 T HN 0.986 nan 8.240 nan 0.000 0.443 226 A N 2.109 124.671 122.820 -0.431 0.000 2.388 226 A HA 0.875 5.195 4.320 -0.000 0.000 0.257 226 A C 0.334 177.669 177.584 -0.414 0.000 1.095 226 A CA -0.209 51.496 52.037 -0.552 0.000 0.791 226 A CB 0.091 18.361 19.000 -1.216 0.000 1.029 226 A HN 1.227 nan 8.150 nan 0.000 0.489 227 A N 0.414 122.947 122.820 -0.479 0.000 2.535 227 A HA 0.850 5.169 4.320 -0.000 0.000 0.296 227 A C 0.604 177.835 177.584 -0.587 0.000 1.248 227 A CA -0.068 51.676 52.037 -0.490 0.000 0.686 227 A CB 0.116 18.819 19.000 -0.495 0.000 1.315 227 A HN 2.616 nan 8.150 nan 0.000 0.460 228 G N -1.488 107.058 108.800 -0.422 0.000 2.138 228 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.193 228 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.193 228 G C -0.262 174.602 174.900 -0.061 0.000 0.998 228 G CA 0.239 45.170 45.100 -0.281 0.000 0.668 228 G HN 1.184 nan 8.290 nan 0.000 0.516 229 I N 2.285 122.822 120.570 -0.055 0.000 2.787 229 I HA 0.213 4.383 4.170 -0.000 0.000 0.275 229 I C 1.151 177.313 176.117 0.075 0.000 1.371 229 I CA -0.099 61.190 61.300 -0.017 0.000 0.949 229 I CB 0.747 38.666 38.000 -0.133 0.000 1.407 229 I HN 0.465 nan 8.210 nan 0.000 0.557 230 T N 0.000 114.577 114.554 0.038 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 230 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658