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 1cla_1_A DATA FIRST_RESID 6 DATA SEQUENCE MNYTKFDVKN WVRREHFEFY RHRLPCGFSL TSKIDITTLK KSLDDSAYKF DATA SEQUENCE YPVMIYLIAQ AVNQFDELRM AIKXDDELIV WDSVDPQFTV FHQETETFSA DATA SEQUENCE LSCPYSSDID QFMVNYLSVM ERYKSDTKLF PQGVTPENHL NIAALPWVNF DATA SEQUENCE DSFNLNVANF TDYFAPIITM AKYQQEGDRL LLPLSVQVHH AVCDGFHVAR DATA SEQUENCE FINRLQELCN SKLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.198 176.300 -0.170 0.000 1.140 6 M CA 0.000 55.151 55.300 -0.248 0.000 0.988 6 M CB 0.000 32.248 32.600 -0.586 0.000 1.302 7 N N -0.398 118.295 118.700 -0.012 0.000 2.389 7 N HA 0.392 5.117 4.740 -0.025 0.000 0.237 7 N C -1.023 174.692 175.510 0.342 0.000 1.148 7 N CA -0.249 52.906 53.050 0.176 0.000 0.854 7 N CB -0.241 38.404 38.487 0.265 0.000 1.115 7 N HN 0.583 nan 8.380 nan 0.000 0.492 8 Y N -2.557 117.818 120.300 0.126 0.000 2.656 8 Y HA 0.579 5.116 4.550 -0.022 0.000 0.334 8 Y C -1.316 174.555 175.900 -0.048 0.000 1.179 8 Y CA -1.421 56.682 58.100 0.005 0.000 1.050 8 Y CB 0.720 39.050 38.460 -0.217 0.000 1.308 8 Y HN 0.026 nan 8.280 nan 0.000 0.456 9 T N -0.572 114.052 114.554 0.115 0.000 2.861 9 T HA 0.498 4.834 4.350 -0.025 0.000 0.287 9 T C -1.150 173.602 174.700 0.087 0.000 1.003 9 T CA -1.222 60.903 62.100 0.040 0.000 0.977 9 T CB 1.712 70.587 68.868 0.011 0.000 0.996 9 T HN 0.687 nan 8.240 nan 0.000 0.448 10 K N 2.127 122.563 120.400 0.061 0.000 2.402 10 K HA 0.196 4.502 4.320 -0.025 0.000 0.285 10 K C -0.569 176.025 176.600 -0.009 0.000 1.054 10 K CA -0.345 55.964 56.287 0.037 0.000 1.001 10 K CB 0.243 32.760 32.500 0.028 0.000 0.946 10 K HN 0.543 nan 8.250 nan 0.000 0.473 11 F N 2.528 122.364 119.950 -0.190 0.000 2.443 11 F HA -0.025 4.487 4.527 -0.024 0.000 0.353 11 F C 0.819 176.476 175.800 -0.239 0.000 1.101 11 F CA -0.516 57.318 58.000 -0.278 0.000 1.226 11 F CB 0.607 39.333 39.000 -0.456 0.000 1.140 11 F HN 0.458 nan 8.300 nan 0.000 0.557 12 D N 5.113 125.000 120.400 -0.854 0.000 2.398 12 D HA 0.076 4.702 4.640 -0.025 0.000 0.250 12 D C 0.877 176.995 176.300 -0.303 0.000 1.287 12 D CA 0.233 53.931 54.000 -0.503 0.000 0.992 12 D CB 0.469 40.973 40.800 -0.493 0.000 1.071 12 D HN 0.357 nan 8.370 nan 0.000 0.514 13 V N 3.638 123.533 119.914 -0.032 0.000 2.488 13 V HA -0.156 3.949 4.120 -0.025 0.000 0.246 13 V C 2.752 178.987 176.094 0.235 0.000 1.046 13 V CA 2.211 64.636 62.300 0.208 0.000 1.053 13 V CB -0.692 31.236 31.823 0.175 0.000 0.679 13 V HN 0.636 nan 8.190 nan 0.000 0.458 14 K N 0.095 120.567 120.400 0.120 0.000 2.211 14 K HA -0.109 4.196 4.320 -0.025 0.000 0.203 14 K C 1.540 178.203 176.600 0.106 0.000 1.050 14 K CA 1.688 58.041 56.287 0.110 0.000 0.945 14 K CB -0.534 32.005 32.500 0.064 0.000 0.732 14 K HN 0.576 nan 8.250 nan 0.000 0.451 15 N N -1.356 117.396 118.700 0.087 0.000 2.203 15 N HA 0.094 4.819 4.740 -0.025 0.000 0.207 15 N C -0.704 174.902 175.510 0.160 0.000 1.130 15 N CA -0.447 52.649 53.050 0.077 0.000 0.861 15 N CB 0.084 38.577 38.487 0.010 0.000 1.005 15 N HN 0.621 nan 8.380 nan 0.000 0.507 16 W N 2.094 123.392 121.300 -0.002 0.000 2.261 16 W HA 0.182 4.826 4.660 -0.027 0.000 0.323 16 W C 1.422 177.990 176.519 0.081 0.000 1.243 16 W CA -1.139 56.245 57.345 0.064 0.000 1.210 16 W CB 0.780 30.339 29.460 0.164 0.000 1.149 16 W HN -0.135 nan 8.180 nan 0.000 0.562 17 V N 3.794 123.748 119.914 0.068 0.000 2.626 17 V HA -0.061 4.044 4.120 -0.025 0.000 0.252 17 V C 1.528 177.446 176.094 -0.293 0.000 1.067 17 V CA 1.518 63.764 62.300 -0.090 0.000 1.081 17 V CB -0.603 31.212 31.823 -0.013 0.000 0.686 17 V HN 0.664 nan 8.190 nan 0.000 0.468 18 R N 0.668 120.720 120.500 -0.747 0.000 2.515 18 R HA 0.240 4.565 4.340 -0.025 0.000 0.294 18 R C 2.155 178.039 176.300 -0.694 0.000 1.021 18 R CA 0.229 55.846 56.100 -0.806 0.000 1.081 18 R CB 0.022 29.609 30.300 -1.189 0.000 1.263 18 R HN 0.743 nan 8.270 nan 0.000 0.557 19 R N 0.384 120.661 120.500 -0.371 0.000 2.115 19 R HA -0.087 4.239 4.340 -0.025 0.000 0.230 19 R C 1.641 178.002 176.300 0.101 0.000 1.111 19 R CA 1.294 57.385 56.100 -0.015 0.000 0.976 19 R CB -0.178 30.223 30.300 0.168 0.000 0.870 19 R HN 0.196 nan 8.270 nan 0.000 0.445 20 E N 0.501 120.728 120.200 0.044 0.000 2.072 20 E HA -0.182 4.154 4.350 -0.025 0.000 0.190 20 E C 1.468 178.009 176.600 -0.097 0.000 0.982 20 E CA 1.144 57.519 56.400 -0.042 0.000 0.803 20 E CB -0.018 29.589 29.700 -0.155 0.000 0.755 20 E HN 0.554 nan 8.360 nan 0.000 0.453 21 H N -0.330 118.695 119.070 -0.076 0.000 2.319 21 H HA -0.143 4.398 4.556 -0.025 0.000 0.299 21 H C 1.749 177.152 175.328 0.126 0.000 1.092 21 H CA 1.925 57.961 56.048 -0.020 0.000 1.302 21 H CB -0.542 29.237 29.762 0.029 0.000 1.373 21 H HN 0.240 nan 8.280 nan 0.000 0.497 22 F N 1.529 121.529 119.950 0.084 0.000 2.046 22 F HA -0.272 4.244 4.527 -0.018 0.000 0.297 22 F C 2.545 178.402 175.800 0.096 0.000 1.123 22 F CA 1.909 59.969 58.000 0.099 0.000 1.199 22 F CB 0.019 39.089 39.000 0.117 0.000 0.972 22 F HN 0.087 nan 8.300 nan 0.000 0.474 23 E N 0.131 120.306 120.200 -0.041 0.000 2.106 23 E HA -0.236 4.099 4.350 -0.025 0.000 0.192 23 E C 2.025 178.561 176.600 -0.106 0.000 0.984 23 E CA 1.572 57.881 56.400 -0.151 0.000 0.806 23 E CB -0.836 28.891 29.700 0.045 0.000 0.750 23 E HN 0.528 nan 8.360 nan 0.000 0.458 24 F N -0.312 119.505 119.950 -0.222 0.000 2.046 24 F HA -0.258 4.261 4.527 -0.014 0.000 0.297 24 F C 1.398 177.035 175.800 -0.272 0.000 1.123 24 F CA 1.712 59.512 58.000 -0.335 0.000 1.199 24 F CB -0.226 38.394 39.000 -0.633 0.000 0.972 24 F HN 0.102 nan 8.300 nan 0.000 0.474 25 Y N -0.456 119.872 120.300 0.046 0.000 2.490 25 Y HA 0.131 4.663 4.550 -0.029 0.000 0.281 25 Y C 2.211 178.146 175.900 0.059 0.000 1.174 25 Y CA 0.345 58.465 58.100 0.033 0.000 1.295 25 Y CB -0.582 37.978 38.460 0.167 0.000 1.062 25 Y HN 0.094 nan 8.280 nan 0.000 0.522 26 R N -1.298 119.178 120.500 -0.040 0.000 2.195 26 R HA 0.067 4.392 4.340 -0.025 0.000 0.197 26 R C 0.713 176.950 176.300 -0.106 0.000 0.990 26 R CA 1.009 57.016 56.100 -0.155 0.000 1.048 26 R CB 0.185 30.058 30.300 -0.711 0.000 0.997 26 R HN 0.436 nan 8.270 nan 0.000 0.502 27 H N -1.931 117.078 119.070 -0.101 0.000 2.348 27 H HA 0.207 4.746 4.556 -0.028 0.000 0.233 27 H C 1.791 177.020 175.328 -0.165 0.000 0.889 27 H CA -0.216 55.768 56.048 -0.106 0.000 1.034 27 H CB 0.620 30.326 29.762 -0.093 0.000 1.393 27 H HN -0.062 nan 8.280 nan 0.000 0.422 28 R N 0.725 121.136 120.500 -0.147 0.000 2.062 28 R HA -0.017 4.308 4.340 -0.025 0.000 0.229 28 R C -0.161 175.894 176.300 -0.409 0.000 1.128 28 R CA 1.052 56.966 56.100 -0.311 0.000 0.960 28 R CB 0.150 30.162 30.300 -0.480 0.000 0.855 28 R HN 0.095 nan 8.270 nan 0.000 0.432 29 L N 2.022 122.899 121.223 -0.576 0.000 2.488 29 L HA 0.449 4.774 4.340 -0.025 0.000 0.250 29 L C -2.641 174.197 176.870 -0.054 0.000 1.280 29 L CA -2.584 52.042 54.840 -0.355 0.000 0.929 29 L CB 1.742 43.457 42.059 -0.573 0.000 1.200 29 L HN -0.074 nan 8.230 nan 0.000 0.495 30 P HA 0.325 nan 4.420 nan 0.000 0.271 30 P C -0.763 176.665 177.300 0.214 0.000 1.233 30 P CA -0.107 63.077 63.100 0.142 0.000 0.764 30 P CB 0.465 32.197 31.700 0.054 0.000 0.825 31 C N 1.646 121.119 119.300 0.290 0.000 3.292 31 C HA 0.933 5.378 4.460 -0.025 0.000 0.338 31 C C -0.137 174.850 174.990 -0.004 0.000 1.323 31 C CA -0.343 58.849 59.018 0.289 0.000 1.232 31 C CB 1.549 29.434 27.740 0.241 0.000 1.517 31 C HN 0.655 nan 8.230 nan 0.000 0.470 32 G N -0.261 108.445 108.800 -0.157 0.000 3.022 32 G HA2 1.009 4.954 3.960 -0.025 0.000 0.284 32 G HA3 1.009 4.954 3.960 -0.025 0.000 0.284 32 G C -1.404 173.460 174.900 -0.059 0.000 1.375 32 G CA -0.328 44.599 45.100 -0.289 0.000 0.902 32 G HN 1.989 nan 8.290 nan 0.000 0.538 33 F N -0.985 118.833 119.950 -0.219 0.000 2.693 33 F HA 0.821 5.332 4.527 -0.027 0.000 0.309 33 F C -0.456 175.267 175.800 -0.128 0.000 1.129 33 F CA -1.273 56.635 58.000 -0.154 0.000 0.948 33 F CB 1.560 40.471 39.000 -0.149 0.000 1.315 33 F HN 0.753 nan 8.300 nan 0.000 0.447 34 S N 1.939 117.718 115.700 0.131 0.000 2.568 34 S HA 0.934 5.389 4.470 -0.025 0.000 0.293 34 S C -1.346 173.370 174.600 0.193 0.000 1.089 34 S CA -0.639 57.607 58.200 0.077 0.000 0.945 34 S CB 2.014 65.232 63.200 0.029 0.000 1.077 34 S HN 1.714 nan 8.310 nan 0.000 0.485 35 L N -1.204 120.118 121.223 0.164 0.000 2.513 35 L HA 0.857 5.183 4.340 -0.025 0.000 0.261 35 L C -1.084 175.868 176.870 0.138 0.000 0.945 35 L CA -0.400 54.530 54.840 0.149 0.000 0.848 35 L CB 1.632 43.793 42.059 0.170 0.000 1.334 35 L HN 0.665 nan 8.230 nan 0.000 0.407 36 T N 1.713 116.346 114.554 0.132 0.000 2.807 36 T HA 0.758 5.093 4.350 -0.025 0.000 0.279 36 T C -0.510 174.270 174.700 0.134 0.000 0.993 36 T CA -0.482 61.719 62.100 0.168 0.000 0.970 36 T CB 1.476 70.479 68.868 0.224 0.000 0.950 36 T HN 0.846 nan 8.240 nan 0.000 0.441 37 S N 2.018 117.793 115.700 0.125 0.000 2.599 37 S HA 0.598 5.054 4.470 -0.025 0.000 0.287 37 S C -1.264 173.378 174.600 0.070 0.000 1.105 37 S CA -0.959 57.289 58.200 0.079 0.000 0.899 37 S CB 1.058 64.290 63.200 0.055 0.000 1.100 37 S HN 0.561 nan 8.310 nan 0.000 0.482 38 K N 2.503 122.929 120.400 0.043 0.000 2.213 38 K HA 0.468 4.773 4.320 -0.025 0.000 0.270 38 K C -0.842 175.761 176.600 0.005 0.000 1.002 38 K CA -0.685 55.619 56.287 0.029 0.000 0.868 38 K CB 0.900 33.416 32.500 0.026 0.000 1.093 38 K HN 0.439 nan 8.250 nan 0.000 0.454 39 I N 2.636 123.206 120.570 -0.001 0.000 2.331 39 I HA 0.039 4.194 4.170 -0.025 0.000 0.292 39 I C 0.155 176.259 176.117 -0.022 0.000 0.998 39 I CA -0.647 60.639 61.300 -0.024 0.000 1.267 39 I CB 1.130 39.109 38.000 -0.036 0.000 1.386 39 I HN 0.593 nan 8.210 nan 0.000 0.476 40 D N 7.082 127.463 120.400 -0.032 0.000 2.344 40 D HA 0.134 4.759 4.640 -0.025 0.000 0.253 40 D C 0.807 177.083 176.300 -0.040 0.000 1.255 40 D CA -0.144 53.838 54.000 -0.030 0.000 0.894 40 D CB 0.466 41.248 40.800 -0.029 0.000 1.067 40 D HN 0.501 nan 8.370 nan 0.000 0.492 41 I N 0.839 121.381 120.570 -0.048 0.000 3.889 41 I HA 0.160 4.315 4.170 -0.025 0.000 0.332 41 I C 0.880 176.949 176.117 -0.080 0.000 1.493 41 I CA -0.516 60.745 61.300 -0.065 0.000 1.158 41 I CB 0.182 38.140 38.000 -0.070 0.000 1.117 41 I HN 0.020 nan 8.210 nan 0.000 0.411 42 T N 0.740 115.260 114.554 -0.056 0.000 2.652 42 T HA -0.158 4.177 4.350 -0.025 0.000 0.267 42 T C 1.800 176.477 174.700 -0.039 0.000 1.039 42 T CA 2.463 64.536 62.100 -0.045 0.000 1.153 42 T CB -0.460 68.391 68.868 -0.029 0.000 0.863 42 T HN 0.476 nan 8.240 nan 0.000 0.428 43 T N 2.269 116.803 114.554 -0.032 0.000 2.746 43 T HA -0.012 4.323 4.350 -0.025 0.000 0.267 43 T C 1.934 176.621 174.700 -0.021 0.000 1.039 43 T CA 0.854 62.939 62.100 -0.024 0.000 1.142 43 T CB -0.527 68.328 68.868 -0.022 0.000 0.866 43 T HN 0.104 nan 8.240 nan 0.000 0.444 44 L N 1.122 122.330 121.223 -0.025 0.000 2.079 44 L HA -0.046 4.279 4.340 -0.025 0.000 0.210 44 L C 2.285 179.156 176.870 0.003 0.000 1.081 44 L CA 1.770 56.603 54.840 -0.010 0.000 0.752 44 L CB -0.425 41.629 42.059 -0.009 0.000 0.896 44 L HN 0.005 nan 8.230 nan 0.000 0.433 45 K N 0.348 120.729 120.400 -0.031 0.000 2.032 45 K HA -0.176 4.129 4.320 -0.025 0.000 0.209 45 K C 2.273 178.866 176.600 -0.010 0.000 1.048 45 K CA 2.397 58.657 56.287 -0.045 0.000 0.927 45 K CB -0.524 31.912 32.500 -0.106 0.000 0.712 45 K HN 0.329 nan 8.250 nan 0.000 0.441 46 K N 0.229 120.623 120.400 -0.010 0.000 1.991 46 K HA -0.120 4.185 4.320 -0.025 0.000 0.212 46 K C 2.364 178.971 176.600 0.013 0.000 1.049 46 K CA 2.284 58.571 56.287 -0.000 0.000 0.932 46 K CB -1.474 31.023 32.500 -0.004 0.000 0.717 46 K HN 0.357 nan 8.250 nan 0.000 0.441 47 S N 1.013 116.723 115.700 0.018 0.000 2.383 47 S HA -0.096 4.360 4.470 -0.025 0.000 0.229 47 S C 2.130 176.767 174.600 0.063 0.000 1.030 47 S CA 1.478 59.700 58.200 0.036 0.000 1.002 47 S CB -0.359 62.861 63.200 0.034 0.000 0.829 47 S HN 0.424 nan 8.310 nan 0.000 0.467 48 L N 1.312 122.576 121.223 0.068 0.000 2.017 48 L HA -0.152 4.173 4.340 -0.025 0.000 0.208 48 L C 2.320 179.231 176.870 0.068 0.000 1.073 48 L CA 1.192 56.092 54.840 0.100 0.000 0.745 48 L CB -0.697 41.431 42.059 0.115 0.000 0.894 48 L HN 0.169 nan 8.230 nan 0.000 0.432 49 D N 0.345 120.770 120.400 0.042 0.000 2.126 49 D HA -0.201 4.424 4.640 -0.025 0.000 0.190 49 D C 1.359 177.668 176.300 0.015 0.000 1.001 49 D CA 1.716 55.731 54.000 0.024 0.000 0.841 49 D CB -0.283 40.525 40.800 0.014 0.000 0.949 49 D HN 0.268 nan 8.370 nan 0.000 0.446 50 D N -0.857 119.553 120.400 0.016 0.000 2.344 50 D HA 0.162 4.788 4.640 -0.025 0.000 0.242 50 D C 0.810 177.106 176.300 -0.005 0.000 1.159 50 D CA 0.336 54.339 54.000 0.005 0.000 0.859 50 D CB 0.008 40.813 40.800 0.009 0.000 0.925 50 D HN 0.340 nan 8.370 nan 0.000 0.510 51 S N -1.295 114.397 115.700 -0.013 0.000 2.819 51 S HA 0.702 5.157 4.470 -0.025 0.000 0.299 51 S C 0.567 175.094 174.600 -0.120 0.000 1.192 51 S CA -0.143 58.006 58.200 -0.085 0.000 0.847 51 S CB 1.657 64.847 63.200 -0.018 0.000 1.224 51 S HN 0.086 nan 8.310 nan 0.000 0.537 52 A N -0.766 121.890 122.820 -0.274 0.000 2.390 52 A HA 0.464 4.770 4.320 -0.025 0.000 0.232 52 A C -0.168 177.330 177.584 -0.143 0.000 1.233 52 A CA -0.440 51.479 52.037 -0.197 0.000 0.907 52 A CB -0.547 18.327 19.000 -0.209 0.000 0.967 52 A HN 0.652 nan 8.150 nan 0.000 0.512 53 Y N 0.441 120.740 120.300 -0.002 0.000 2.357 53 Y HA 0.428 4.963 4.550 -0.024 0.000 0.340 53 Y C 1.019 176.928 175.900 0.015 0.000 1.260 53 Y CA 0.469 58.562 58.100 -0.010 0.000 1.425 53 Y CB 0.607 39.043 38.460 -0.041 0.000 1.326 53 Y HN 0.206 nan 8.280 nan 0.000 0.580 54 K N 1.697 122.211 120.400 0.189 0.000 2.208 54 K HA 0.329 4.634 4.320 -0.025 0.000 0.247 54 K C 0.089 176.769 176.600 0.133 0.000 0.953 54 K CA -0.689 55.692 56.287 0.158 0.000 0.837 54 K CB 0.548 33.139 32.500 0.152 0.000 1.131 54 K HN 0.709 nan 8.250 nan 0.000 0.431 55 F N 0.801 120.776 119.950 0.041 0.000 2.043 55 F HA -0.237 4.275 4.527 -0.025 0.000 0.297 55 F C 2.036 177.863 175.800 0.045 0.000 1.121 55 F CA 2.787 60.800 58.000 0.021 0.000 1.199 55 F CB -0.269 38.752 39.000 0.035 0.000 0.968 55 F HN 0.800 nan 8.300 nan 0.000 0.478 56 Y N 1.911 122.147 120.300 -0.107 0.000 2.070 56 Y HA -0.136 4.399 4.550 -0.026 0.000 0.280 56 Y C -0.599 175.061 175.900 -0.399 0.000 1.148 56 Y CA 1.694 59.648 58.100 -0.243 0.000 1.125 56 Y CB -2.201 36.238 38.460 -0.036 0.000 0.975 56 Y HN 0.067 nan 8.280 nan 0.000 0.492 57 P HA -0.193 nan 4.420 nan 0.000 0.216 57 P C 2.084 179.128 177.300 -0.427 0.000 1.153 57 P CA 2.181 64.822 63.100 -0.765 0.000 0.858 57 P CB -0.225 30.870 31.700 -1.008 0.000 0.789 58 V N -0.428 119.274 119.914 -0.352 0.000 2.295 58 V HA -0.239 3.866 4.120 -0.025 0.000 0.246 58 V C 2.681 178.565 176.094 -0.349 0.000 1.049 58 V CA 1.823 63.938 62.300 -0.307 0.000 1.024 58 V CB -1.106 30.566 31.823 -0.252 0.000 0.648 58 V HN 0.036 nan 8.190 nan 0.000 0.447 59 M N -0.861 118.442 119.600 -0.496 0.000 2.132 59 M HA -0.085 4.380 4.480 -0.025 0.000 0.263 59 M C 2.187 178.284 176.300 -0.338 0.000 1.065 59 M CA 1.801 56.830 55.300 -0.451 0.000 1.122 59 M CB -0.993 31.270 32.600 -0.563 0.000 1.365 59 M HN 0.286 nan 8.290 nan 0.000 0.411 60 I N -0.966 119.365 120.570 -0.398 0.000 2.099 60 I HA -0.368 3.787 4.170 -0.025 0.000 0.239 60 I C 2.549 178.445 176.117 -0.369 0.000 1.066 60 I CA 1.700 62.795 61.300 -0.341 0.000 1.324 60 I CB -0.830 36.901 38.000 -0.449 0.000 1.037 60 I HN 0.164 nan 8.210 nan 0.000 0.401 61 Y N 1.889 121.776 120.300 -0.689 0.000 2.081 61 Y HA -0.267 4.268 4.550 -0.024 0.000 0.280 61 Y C 2.347 178.007 175.900 -0.400 0.000 1.163 61 Y CA 1.737 59.324 58.100 -0.855 0.000 1.135 61 Y CB -0.433 37.406 38.460 -1.035 0.000 0.970 61 Y HN 0.010 nan 8.280 nan 0.000 0.498 62 L N -0.401 120.499 121.223 -0.538 0.000 2.046 62 L HA -0.232 4.093 4.340 -0.025 0.000 0.208 62 L C 2.506 179.182 176.870 -0.324 0.000 1.077 62 L CA 1.530 56.102 54.840 -0.447 0.000 0.747 62 L CB -0.644 41.252 42.059 -0.271 0.000 0.896 62 L HN 0.310 nan 8.230 nan 0.000 0.432 63 I N 0.139 120.576 120.570 -0.221 0.000 2.142 63 I HA -0.290 3.865 4.170 -0.025 0.000 0.240 63 I C 2.843 178.910 176.117 -0.084 0.000 1.078 63 I CA 1.321 62.599 61.300 -0.036 0.000 1.343 63 I CB -0.490 37.525 38.000 0.025 0.000 1.046 63 I HN 0.199 nan 8.210 nan 0.000 0.405 64 A N -0.060 122.616 122.820 -0.240 0.000 1.933 64 A HA -0.279 4.026 4.320 -0.025 0.000 0.218 64 A C 2.310 179.515 177.584 -0.632 0.000 1.175 64 A CA 1.794 53.600 52.037 -0.386 0.000 0.628 64 A CB -0.700 18.110 19.000 -0.318 0.000 0.814 64 A HN 0.522 nan 8.150 nan 0.000 0.444 65 Q N -0.539 118.905 119.800 -0.593 0.000 2.020 65 Q HA -0.142 4.183 4.340 -0.025 0.000 0.202 65 Q C 2.261 178.076 176.000 -0.308 0.000 0.982 65 Q CA 1.703 57.208 55.803 -0.495 0.000 0.838 65 Q CB -0.358 28.091 28.738 -0.482 0.000 0.899 65 Q HN 0.600 nan 8.270 nan 0.000 0.423 66 A N -0.030 122.691 122.820 -0.164 0.000 1.883 66 A HA -0.161 4.144 4.320 -0.025 0.000 0.217 66 A C 2.248 179.930 177.584 0.163 0.000 1.186 66 A CA 1.625 53.690 52.037 0.046 0.000 0.624 66 A CB -0.974 18.110 19.000 0.139 0.000 0.822 66 A HN 0.327 nan 8.150 nan 0.000 0.444 67 V N 1.185 121.181 119.914 0.137 0.000 2.324 67 V HA -0.266 3.839 4.120 -0.025 0.000 0.250 67 V C 1.956 177.998 176.094 -0.087 0.000 1.060 67 V CA 2.158 64.465 62.300 0.012 0.000 1.042 67 V CB -0.850 30.897 31.823 -0.126 0.000 0.650 67 V HN 0.572 nan 8.190 nan 0.000 0.450 68 N N -0.556 118.007 118.700 -0.228 0.000 2.521 68 N HA -0.099 4.626 4.740 -0.025 0.000 0.188 68 N C 1.691 177.065 175.510 -0.226 0.000 1.146 68 N CA 0.611 53.514 53.050 -0.244 0.000 0.893 68 N CB 0.122 38.364 38.487 -0.410 0.000 0.975 68 N HN 0.633 nan 8.380 nan 0.000 0.451 69 Q N -0.758 118.836 119.800 -0.344 0.000 2.396 69 Q HA 0.134 4.459 4.340 -0.025 0.000 0.209 69 Q C -0.684 174.911 176.000 -0.674 0.000 0.906 69 Q CA 0.254 55.710 55.803 -0.578 0.000 0.927 69 Q CB 0.483 28.673 28.738 -0.914 0.000 1.069 69 Q HN 0.097 nan 8.270 nan 0.000 0.523 70 F N 0.486 120.436 119.950 -0.001 0.000 2.460 70 F HA 0.267 4.779 4.527 -0.025 0.000 0.341 70 F C 0.407 176.188 175.800 -0.031 0.000 1.130 70 F CA -1.139 56.867 58.000 0.010 0.000 0.962 70 F CB 1.546 40.569 39.000 0.037 0.000 1.171 70 F HN -0.128 nan 8.300 nan 0.000 0.436 71 D N 1.409 121.881 120.400 0.120 0.000 2.133 71 D HA -0.199 4.426 4.640 -0.025 0.000 0.195 71 D C 2.126 178.359 176.300 -0.111 0.000 0.997 71 D CA 1.602 55.596 54.000 -0.009 0.000 0.840 71 D CB 0.015 40.799 40.800 -0.026 0.000 0.947 71 D HN 0.644 nan 8.370 nan 0.000 0.452 72 E N 0.825 120.961 120.200 -0.107 0.000 2.265 72 E HA -0.153 4.182 4.350 -0.025 0.000 0.196 72 E C 1.882 178.384 176.600 -0.163 0.000 0.996 72 E CA 0.532 56.811 56.400 -0.202 0.000 0.832 72 E CB -0.556 28.983 29.700 -0.268 0.000 0.756 72 E HN 0.361 nan 8.360 nan 0.000 0.491 73 L N 0.038 121.207 121.223 -0.091 0.000 2.592 73 L HA 0.217 4.542 4.340 -0.025 0.000 0.227 73 L C 1.580 178.403 176.870 -0.078 0.000 1.127 73 L CA 0.057 54.829 54.840 -0.113 0.000 0.884 73 L CB 0.082 42.075 42.059 -0.108 0.000 1.065 73 L HN -0.070 nan 8.230 nan 0.000 0.457 74 R N -0.357 120.120 120.500 -0.038 0.000 2.690 74 R HA 0.353 4.678 4.340 -0.025 0.000 0.419 74 R C -0.266 176.066 176.300 0.053 0.000 1.090 74 R CA -0.169 55.980 56.100 0.081 0.000 1.064 74 R CB 0.738 31.103 30.300 0.108 0.000 1.391 74 R HN 0.204 nan 8.270 nan 0.000 0.586 75 M N 0.467 120.041 119.600 -0.044 0.000 2.444 75 M HA 0.578 5.043 4.480 -0.025 0.000 0.319 75 M C -0.197 176.121 176.300 0.030 0.000 1.183 75 M CA -0.312 54.923 55.300 -0.109 0.000 1.032 75 M CB 1.957 34.449 32.600 -0.180 0.000 1.569 75 M HN 0.154 nan 8.290 nan 0.000 0.468 76 A N 1.732 124.498 122.820 -0.091 0.000 2.586 76 A HA 0.736 5.041 4.320 -0.025 0.000 0.290 76 A C -1.793 175.667 177.584 -0.207 0.000 1.086 76 A CA -0.745 51.207 52.037 -0.142 0.000 0.665 76 A CB 1.242 20.162 19.000 -0.135 0.000 1.279 76 A HN 0.591 nan 8.150 nan 0.000 0.423 77 I N 1.340 121.754 120.570 -0.261 0.000 2.336 77 I HA 0.594 4.749 4.170 -0.025 0.000 0.292 77 I C 0.261 176.267 176.117 -0.184 0.000 0.991 77 I CA -0.010 61.176 61.300 -0.190 0.000 1.227 77 I CB 0.865 38.749 38.000 -0.193 0.000 1.366 77 I HN 0.850 nan 8.210 nan 0.000 0.466 81 D N -1.313 119.084 120.400 -0.005 0.000 2.945 81 D HA -0.099 4.526 4.640 -0.025 0.000 0.225 81 D C 0.192 176.515 176.300 0.038 0.000 1.158 81 D CA 1.612 55.626 54.000 0.023 0.000 0.805 81 D CB -1.362 39.459 40.800 0.037 0.000 1.098 81 D HN 0.770 nan 8.370 nan 0.000 0.426 82 E N -0.985 119.217 120.200 0.003 0.000 2.343 82 E HA 0.746 5.081 4.350 -0.025 0.000 0.270 82 E C -0.671 175.910 176.600 -0.032 0.000 0.895 82 E CA -0.791 55.615 56.400 0.009 0.000 0.767 82 E CB 1.675 31.373 29.700 -0.004 0.000 1.248 82 E HN 0.416 nan 8.360 nan 0.000 0.440 83 L N 2.692 123.907 121.223 -0.013 0.000 2.283 83 L HA 0.579 4.904 4.340 -0.025 0.000 0.287 83 L C -0.021 176.763 176.870 -0.143 0.000 1.073 83 L CA -0.227 54.567 54.840 -0.077 0.000 0.822 83 L CB -0.081 41.885 42.059 -0.156 0.000 1.186 83 L HN 0.694 nan 8.230 nan 0.000 0.436 84 I N 2.743 123.153 120.570 -0.267 0.000 2.910 84 I HA 0.754 4.909 4.170 -0.025 0.000 0.310 84 I C -1.148 174.719 176.117 -0.417 0.000 1.043 84 I CA -1.008 60.092 61.300 -0.334 0.000 1.053 84 I CB 2.197 39.837 38.000 -0.601 0.000 1.242 84 I HN 0.196 nan 8.210 nan 0.000 0.452 85 V N 3.098 122.827 119.914 -0.307 0.000 2.444 85 V HA 0.296 4.401 4.120 -0.025 0.000 0.294 85 V C -0.986 175.012 176.094 -0.161 0.000 1.022 85 V CA -0.289 61.859 62.300 -0.253 0.000 0.850 85 V CB 1.377 33.129 31.823 -0.118 0.000 0.992 85 V HN 0.717 nan 8.190 nan 0.000 0.426 86 W N 3.281 124.585 121.300 0.006 0.000 2.253 86 W HA 0.233 4.876 4.660 -0.027 0.000 0.322 86 W C 1.149 177.692 176.519 0.041 0.000 1.342 86 W CA -0.281 57.095 57.345 0.052 0.000 1.218 86 W CB 0.385 29.848 29.460 0.005 0.000 1.205 86 W HN 0.619 nan 8.180 nan 0.000 0.551 87 D N 0.893 121.482 120.400 0.316 0.000 2.092 87 D HA -0.138 4.487 4.640 -0.025 0.000 0.193 87 D C 0.855 177.255 176.300 0.167 0.000 0.994 87 D CA 1.576 55.689 54.000 0.187 0.000 0.828 87 D CB 0.050 40.948 40.800 0.162 0.000 0.963 87 D HN 0.172 nan 8.370 nan 0.000 0.450 88 S N -1.139 114.682 115.700 0.201 0.000 2.556 88 S HA 0.558 5.013 4.470 -0.025 0.000 0.271 88 S C -1.368 173.266 174.600 0.057 0.000 1.135 88 S CA -0.822 57.446 58.200 0.115 0.000 0.858 88 S CB 1.490 64.770 63.200 0.133 0.000 1.114 88 S HN 0.017 nan 8.310 nan 0.000 0.468 89 V N 0.774 120.671 119.914 -0.028 0.000 2.769 89 V HA 0.760 4.866 4.120 -0.025 0.000 0.312 89 V C -1.274 174.808 176.094 -0.019 0.000 1.061 89 V CA -0.758 61.480 62.300 -0.103 0.000 0.931 89 V CB 1.852 33.584 31.823 -0.151 0.000 1.010 89 V HN 0.838 nan 8.190 nan 0.000 0.433 90 D N 4.482 124.898 120.400 0.025 0.000 2.192 90 D HA 0.498 5.123 4.640 -0.025 0.000 0.246 90 D C -2.769 173.635 176.300 0.173 0.000 1.042 90 D CA -1.315 52.780 54.000 0.158 0.000 0.847 90 D CB 2.245 43.141 40.800 0.159 0.000 1.186 90 D HN 0.537 nan 8.370 nan 0.000 0.461 91 P HA 0.076 nan 4.420 nan 0.000 0.276 91 P C -0.790 176.713 177.300 0.339 0.000 1.230 91 P CA -0.274 63.012 63.100 0.309 0.000 0.776 91 P CB 1.027 32.952 31.700 0.374 0.000 0.888 92 Q N 3.366 123.320 119.800 0.256 0.000 2.327 92 Q HA 0.497 4.822 4.340 -0.025 0.000 0.270 92 Q C -1.418 174.685 176.000 0.172 0.000 1.022 92 Q CA -0.750 55.106 55.803 0.089 0.000 0.773 92 Q CB 0.575 29.342 28.738 0.048 0.000 1.251 92 Q HN 0.423 nan 8.270 nan 0.000 0.457 93 F N -0.249 119.806 119.950 0.176 0.000 2.593 93 F HA 0.708 5.220 4.527 -0.024 0.000 0.320 93 F C -0.172 175.783 175.800 0.258 0.000 1.060 93 F CA -1.103 57.016 58.000 0.199 0.000 0.940 93 F CB 0.990 40.060 39.000 0.118 0.000 1.268 93 F HN 0.315 nan 8.300 nan 0.000 0.475 94 T N -0.320 114.519 114.554 0.474 0.000 2.909 94 T HA 0.698 5.034 4.350 -0.025 0.000 0.289 94 T C -0.819 174.200 174.700 0.530 0.000 1.005 94 T CA -0.643 61.695 62.100 0.397 0.000 1.084 94 T CB 1.425 70.427 68.868 0.224 0.000 0.975 94 T HN 0.673 nan 8.240 nan 0.000 0.509 95 V N 3.455 123.603 119.914 0.389 0.000 2.483 95 V HA 0.440 4.545 4.120 -0.025 0.000 0.297 95 V C -0.792 175.392 176.094 0.149 0.000 1.027 95 V CA -1.005 61.472 62.300 0.295 0.000 0.855 95 V CB 1.337 33.285 31.823 0.209 0.000 0.995 95 V HN 0.936 nan 8.190 nan 0.000 0.424 96 F N 4.813 124.789 119.950 0.044 0.000 2.396 96 F HA 0.505 5.016 4.527 -0.026 0.000 0.343 96 F C 0.418 176.167 175.800 -0.085 0.000 1.104 96 F CA -0.190 57.852 58.000 0.071 0.000 1.161 96 F CB 0.614 39.788 39.000 0.291 0.000 1.146 96 F HN 0.490 nan 8.300 nan 0.000 0.522 97 H N 4.829 123.593 119.070 -0.510 0.000 2.673 97 H HA 0.113 4.654 4.556 -0.025 0.000 0.293 97 H C 0.832 175.735 175.328 -0.708 0.000 1.065 97 H CA -0.086 55.727 56.048 -0.391 0.000 1.236 97 H CB 1.632 31.246 29.762 -0.246 0.000 1.389 97 H HN 0.665 nan 8.280 nan 0.000 0.481 98 Q N 2.579 122.227 119.800 -0.254 0.000 2.226 98 Q HA -0.119 4.207 4.340 -0.025 0.000 0.204 98 Q C 1.196 177.156 176.000 -0.067 0.000 0.975 98 Q CA 1.653 57.401 55.803 -0.092 0.000 0.866 98 Q CB 0.206 29.042 28.738 0.163 0.000 0.915 98 Q HN 0.668 nan 8.270 nan 0.000 0.440 99 E N -0.471 119.694 120.200 -0.058 0.000 2.112 99 E HA -0.071 4.264 4.350 -0.025 0.000 0.190 99 E C 2.138 178.701 176.600 -0.062 0.000 0.979 99 E CA 1.771 58.148 56.400 -0.037 0.000 0.814 99 E CB -0.245 29.436 29.700 -0.032 0.000 0.762 99 E HN 0.717 nan 8.360 nan 0.000 0.460 100 T N -2.784 111.710 114.554 -0.100 0.000 3.015 100 T HA 0.147 4.482 4.350 -0.025 0.000 0.250 100 T C 0.416 175.059 174.700 -0.094 0.000 1.057 100 T CA 0.253 62.299 62.100 -0.090 0.000 1.066 100 T CB -0.022 68.785 68.868 -0.102 0.000 0.959 100 T HN 0.123 nan 8.240 nan 0.000 0.488 101 E N 1.424 121.503 120.200 -0.201 0.000 2.694 101 E HA -0.154 4.181 4.350 -0.025 0.000 0.272 101 E C -0.248 176.336 176.600 -0.026 0.000 1.040 101 E CA 0.654 56.952 56.400 -0.170 0.000 0.809 101 E CB -2.162 27.572 29.700 0.057 0.000 1.389 101 E HN 0.870 nan 8.360 nan 0.000 0.413 102 T N -2.050 112.437 114.554 -0.111 0.000 2.926 102 T HA 0.759 5.094 4.350 -0.025 0.000 0.289 102 T C -0.180 174.624 174.700 0.173 0.000 1.054 102 T CA -0.970 61.180 62.100 0.085 0.000 1.015 102 T CB 1.643 70.510 68.868 -0.001 0.000 1.167 102 T HN 0.256 nan 8.240 nan 0.000 0.526 103 F N -0.669 119.355 119.950 0.122 0.000 2.575 103 F HA 0.909 5.420 4.527 -0.027 0.000 0.330 103 F C -0.500 175.325 175.800 0.040 0.000 1.056 103 F CA -0.949 57.107 58.000 0.093 0.000 0.964 103 F CB 1.626 40.743 39.000 0.195 0.000 1.258 103 F HN 0.650 nan 8.300 nan 0.000 0.484 104 S N 0.228 115.957 115.700 0.050 0.000 2.671 104 S HA 0.873 5.328 4.470 -0.025 0.000 0.299 104 S C -1.188 173.451 174.600 0.065 0.000 1.116 104 S CA -0.652 57.502 58.200 -0.076 0.000 0.912 104 S CB 1.745 64.989 63.200 0.074 0.000 1.130 104 S HN 1.011 nan 8.310 nan 0.000 0.501 105 A N 1.815 124.593 122.820 -0.070 0.000 2.319 105 A HA 0.796 5.102 4.320 -0.025 0.000 0.310 105 A C -1.023 176.472 177.584 -0.149 0.000 1.152 105 A CA -0.491 51.536 52.037 -0.017 0.000 0.783 105 A CB 0.283 19.333 19.000 0.083 0.000 1.184 105 A HN 0.700 nan 8.150 nan 0.000 0.474 106 L N 1.636 122.620 121.223 -0.399 0.000 2.303 106 L HA 0.798 5.123 4.340 -0.025 0.000 0.266 106 L C 0.322 176.738 176.870 -0.758 0.000 1.011 106 L CA -0.685 53.826 54.840 -0.548 0.000 0.818 106 L CB 2.495 44.260 42.059 -0.489 0.000 1.326 106 L HN 0.863 nan 8.230 nan 0.000 0.435 107 S N -0.240 115.232 115.700 -0.380 0.000 2.564 107 S HA 0.808 5.263 4.470 -0.025 0.000 0.274 107 S C -0.853 173.801 174.600 0.090 0.000 1.124 107 S CA -0.836 57.292 58.200 -0.121 0.000 0.869 107 S CB 1.838 65.018 63.200 -0.034 0.000 1.105 107 S HN 0.897 nan 8.310 nan 0.000 0.472 108 C N -0.938 118.520 119.300 0.263 0.000 3.170 108 C HA 0.855 5.300 4.460 -0.025 0.000 0.319 108 C C -3.301 171.822 174.990 0.221 0.000 1.260 108 C CA -1.944 57.193 59.018 0.199 0.000 1.374 108 C CB 0.723 28.573 27.740 0.184 0.000 1.739 108 C HN 0.682 nan 8.230 nan 0.000 0.479 109 P HA 0.144 nan 4.420 nan 0.000 0.268 109 P C -1.053 176.427 177.300 0.300 0.000 1.204 109 P CA 0.405 63.614 63.100 0.183 0.000 0.768 109 P CB 0.072 31.837 31.700 0.108 0.000 0.842 110 Y N 2.825 123.275 120.300 0.250 0.000 2.304 110 Y HA 0.442 4.978 4.550 -0.024 0.000 0.327 110 Y C 0.290 176.357 175.900 0.278 0.000 1.209 110 Y CA 0.140 58.441 58.100 0.335 0.000 1.299 110 Y CB 0.839 39.399 38.460 0.166 0.000 1.249 110 Y HN 0.367 nan 8.280 nan 0.000 0.519 111 S N 2.286 117.597 115.700 -0.648 0.000 2.546 111 S HA 0.359 4.814 4.470 -0.025 0.000 0.274 111 S C 0.326 174.489 174.600 -0.728 0.000 1.121 111 S CA -0.160 57.763 58.200 -0.461 0.000 0.887 111 S CB 0.991 64.122 63.200 -0.115 0.000 1.094 111 S HN 0.892 nan 8.310 nan 0.000 0.474 112 S N 1.904 117.393 115.700 -0.351 0.000 2.406 112 S HA -0.017 4.438 4.470 -0.025 0.000 0.228 112 S C 0.519 175.123 174.600 0.007 0.000 1.020 112 S CA 0.825 58.982 58.200 -0.072 0.000 0.965 112 S CB -0.611 62.613 63.200 0.039 0.000 0.798 112 S HN 0.807 nan 8.310 nan 0.000 0.488 113 D N 1.371 121.733 120.400 -0.063 0.000 2.339 113 D HA 0.154 4.779 4.640 -0.025 0.000 0.256 113 D C 0.837 177.021 176.300 -0.194 0.000 1.214 113 D CA -0.332 53.619 54.000 -0.082 0.000 0.877 113 D CB 0.364 41.134 40.800 -0.051 0.000 1.111 113 D HN 0.282 nan 8.370 nan 0.000 0.478 114 I N 3.418 123.763 120.570 -0.375 0.000 2.226 114 I HA -0.261 3.894 4.170 -0.025 0.000 0.245 114 I C 1.090 177.007 176.117 -0.334 0.000 1.100 114 I CA 1.237 62.080 61.300 -0.762 0.000 1.374 114 I CB 0.235 37.640 38.000 -0.992 0.000 1.057 114 I HN 0.365 nan 8.210 nan 0.000 0.413 115 D N 0.182 120.509 120.400 -0.122 0.000 2.144 115 D HA -0.243 4.382 4.640 -0.025 0.000 0.199 115 D C 2.044 178.345 176.300 0.003 0.000 0.984 115 D CA 1.115 55.127 54.000 0.020 0.000 0.834 115 D CB -0.235 40.595 40.800 0.050 0.000 0.955 115 D HN 0.376 nan 8.370 nan 0.000 0.465 116 Q N 0.026 119.812 119.800 -0.023 0.000 2.119 116 Q HA -0.109 4.217 4.340 -0.025 0.000 0.201 116 Q C 1.902 177.891 176.000 -0.018 0.000 0.972 116 Q CA 0.844 56.637 55.803 -0.017 0.000 0.847 116 Q CB -0.675 28.050 28.738 -0.021 0.000 0.903 116 Q HN 0.281 nan 8.270 nan 0.000 0.433 117 F N -0.076 119.788 119.950 -0.144 0.000 2.069 117 F HA -0.262 4.250 4.527 -0.025 0.000 0.298 117 F C 1.734 177.512 175.800 -0.036 0.000 1.113 117 F CA 1.674 59.607 58.000 -0.111 0.000 1.214 117 F CB -0.251 38.631 39.000 -0.197 0.000 0.978 117 F HN 0.095 nan 8.300 nan 0.000 0.474 118 M N -0.041 119.559 119.600 0.002 0.000 2.106 118 M HA -0.191 4.274 4.480 -0.025 0.000 0.259 118 M C 2.267 178.571 176.300 0.006 0.000 1.068 118 M CA 1.273 56.589 55.300 0.027 0.000 1.100 118 M CB -1.661 31.022 32.600 0.137 0.000 1.351 118 M HN 0.114 nan 8.290 nan 0.000 0.404 119 V N 1.223 121.127 119.914 -0.017 0.000 2.287 119 V HA -0.290 3.815 4.120 -0.025 0.000 0.248 119 V C 2.226 178.287 176.094 -0.055 0.000 1.053 119 V CA 1.778 64.066 62.300 -0.020 0.000 1.027 119 V CB -0.890 30.923 31.823 -0.016 0.000 0.646 119 V HN 0.424 nan 8.190 nan 0.000 0.447 120 N N -0.418 118.209 118.700 -0.123 0.000 2.058 120 N HA -0.216 4.509 4.740 -0.025 0.000 0.191 120 N C 1.766 177.196 175.510 -0.134 0.000 1.037 120 N CA 2.096 55.059 53.050 -0.145 0.000 0.848 120 N CB -0.733 37.625 38.487 -0.215 0.000 1.021 120 N HN 0.652 nan 8.380 nan 0.000 0.422 121 Y N 1.641 121.702 120.300 -0.398 0.000 2.097 121 Y HA -0.116 4.419 4.550 -0.025 0.000 0.282 121 Y C 2.230 178.088 175.900 -0.070 0.000 1.152 121 Y CA 1.493 59.429 58.100 -0.273 0.000 1.136 121 Y CB -0.448 37.740 38.460 -0.453 0.000 0.975 121 Y HN -0.007 nan 8.280 nan 0.000 0.498 122 L N -0.554 120.659 121.223 -0.016 0.000 2.046 122 L HA -0.220 4.105 4.340 -0.025 0.000 0.208 122 L C 2.851 179.676 176.870 -0.075 0.000 1.077 122 L CA 1.621 56.438 54.840 -0.038 0.000 0.747 122 L CB -0.910 41.188 42.059 0.065 0.000 0.896 122 L HN 0.368 nan 8.230 nan 0.000 0.432 123 S N -0.062 115.603 115.700 -0.058 0.000 2.343 123 S HA -0.159 4.296 4.470 -0.025 0.000 0.219 123 S C 1.947 176.509 174.600 -0.064 0.000 1.033 123 S CA 1.641 59.808 58.200 -0.054 0.000 1.014 123 S CB -0.324 62.852 63.200 -0.041 0.000 0.915 123 S HN 0.171 nan 8.310 nan 0.000 0.435 124 V N 2.386 122.278 119.914 -0.037 0.000 2.407 124 V HA -0.124 3.981 4.120 -0.025 0.000 0.248 124 V C 2.682 178.814 176.094 0.063 0.000 1.055 124 V CA 1.722 64.054 62.300 0.054 0.000 1.049 124 V CB -0.682 31.219 31.823 0.131 0.000 0.662 124 V HN 0.511 nan 8.190 nan 0.000 0.455 125 M N -0.002 119.554 119.600 -0.073 0.000 2.229 125 M HA -0.117 4.349 4.480 -0.025 0.000 0.264 125 M C 2.428 178.710 176.300 -0.030 0.000 1.063 125 M CA 2.124 57.369 55.300 -0.092 0.000 1.114 125 M CB -1.266 31.140 32.600 -0.322 0.000 1.387 125 M HN 0.644 nan 8.290 nan 0.000 0.420 126 E N 0.545 120.711 120.200 -0.058 0.000 2.015 126 E HA -0.209 4.126 4.350 -0.025 0.000 0.191 126 E C 2.156 178.691 176.600 -0.108 0.000 0.991 126 E CA 1.797 58.160 56.400 -0.062 0.000 0.802 126 E CB -0.800 nan 29.700 nan 0.000 0.759 126 E HN 0.581 nan 8.360 nan 0.000 0.447 127 R N -1.774 118.600 120.500 -0.209 0.000 2.148 127 R HA -0.041 4.284 4.340 -0.025 0.000 0.227 127 R C 0.538 176.509 176.300 -0.548 0.000 1.103 127 R CA 1.391 57.220 56.100 -0.452 0.000 0.983 127 R CB -0.054 29.811 30.300 -0.724 0.000 0.874 127 R HN 0.552 nan 8.270 nan 0.000 0.451 128 Y N -1.488 118.818 120.300 0.010 0.000 2.738 128 Y HA 0.275 4.811 4.550 -0.023 0.000 0.249 128 Y C 1.433 177.378 175.900 0.074 0.000 1.153 128 Y CA 0.117 58.234 58.100 0.028 0.000 1.165 128 Y CB 0.308 38.785 38.460 0.029 0.000 1.235 128 Y HN -0.016 nan 8.280 nan 0.000 0.559 129 K N 0.550 121.056 120.400 0.177 0.000 2.044 129 K HA -0.146 4.159 4.320 -0.025 0.000 0.210 129 K C 1.875 178.596 176.600 0.200 0.000 1.049 129 K CA 2.172 58.561 56.287 0.171 0.000 0.927 129 K CB -1.229 nan 32.500 nan 0.000 0.713 129 K HN 0.498 nan 8.250 nan 0.000 0.443 130 S N 0.666 116.421 115.700 0.091 0.000 2.568 130 S HA 0.225 4.680 4.470 -0.025 0.000 0.232 130 S C 0.416 174.944 174.600 -0.120 0.000 0.975 130 S CA -0.067 58.117 58.200 -0.025 0.000 0.949 130 S CB 0.178 nan 63.200 nan 0.000 0.829 130 S HN 0.469 nan 8.310 nan 0.000 0.479 131 D N 2.507 122.897 120.400 -0.016 0.000 2.365 131 D HA 0.162 4.788 4.640 -0.025 0.000 0.237 131 D C 1.264 177.455 176.300 -0.181 0.000 1.190 131 D CA 0.164 54.150 54.000 -0.024 0.000 0.867 131 D CB 1.227 42.129 40.800 0.170 0.000 1.050 131 D HN 0.240 nan 8.370 nan 0.000 0.491 132 T N 0.504 114.879 114.554 -0.299 0.000 3.194 132 T HA 0.082 4.417 4.350 -0.025 0.000 0.251 132 T C 0.791 175.392 174.700 -0.164 0.000 1.132 132 T CA -0.130 61.769 62.100 -0.336 0.000 1.028 132 T CB 0.027 68.697 68.868 -0.329 0.000 0.976 132 T HN 0.180 nan 8.240 nan 0.000 0.535 133 K N 0.420 120.748 120.400 -0.120 0.000 2.276 133 K HA 0.255 4.560 4.320 -0.025 0.000 0.259 133 K C 1.026 177.504 176.600 -0.203 0.000 1.001 133 K CA -0.591 55.618 56.287 -0.129 0.000 0.927 133 K CB 0.604 33.054 32.500 -0.083 0.000 0.969 133 K HN -0.057 nan 8.250 nan 0.000 0.490 134 L N 1.431 122.473 121.223 -0.302 0.000 2.046 134 L HA -0.024 4.301 4.340 -0.025 0.000 0.208 134 L C 0.081 176.492 176.870 -0.764 0.000 1.077 134 L CA 1.771 56.252 54.840 -0.598 0.000 0.747 134 L CB -0.005 41.637 42.059 -0.695 0.000 0.896 134 L HN 0.533 nan 8.230 nan 0.000 0.432 135 F N -0.584 119.283 119.950 -0.139 0.000 2.564 135 F HA 0.372 4.882 4.527 -0.027 0.000 0.361 135 F C -1.569 174.111 175.800 -0.200 0.000 1.161 135 F CA -1.655 56.248 58.000 -0.162 0.000 1.198 135 F CB 0.381 39.298 39.000 -0.139 0.000 1.424 135 F HN -0.090 nan 8.300 nan 0.000 0.517 136 P HA -0.210 nan 4.420 nan 0.000 0.215 136 P C 1.270 178.327 177.300 -0.406 0.000 1.157 136 P CA 1.643 64.559 63.100 -0.307 0.000 0.874 136 P CB 0.240 31.657 31.700 -0.472 0.000 0.790 137 Q N -1.353 118.136 119.800 -0.517 0.000 2.369 137 Q HA 0.182 4.507 4.340 -0.025 0.000 0.206 137 Q C 1.170 177.102 176.000 -0.113 0.000 0.963 137 Q CA 0.799 56.406 55.803 -0.327 0.000 0.894 137 Q CB -0.172 28.398 28.738 -0.279 0.000 0.965 137 Q HN 0.282 nan 8.270 nan 0.000 0.475 138 G N -0.373 108.384 108.800 -0.071 0.000 2.384 138 G HA2 -0.210 3.735 3.960 -0.025 0.000 0.200 138 G HA3 -0.210 3.735 3.960 -0.025 0.000 0.200 138 G C -0.658 174.173 174.900 -0.116 0.000 1.205 138 G CA -0.581 44.487 45.100 -0.054 0.000 1.116 138 G HN 0.028 nan 8.290 nan 0.000 0.547 139 V N 1.142 120.974 119.914 -0.137 0.000 2.872 139 V HA 0.401 4.506 4.120 -0.025 0.000 0.307 139 V C 1.276 177.228 176.094 -0.238 0.000 1.072 139 V CA 0.819 62.988 62.300 -0.219 0.000 1.148 139 V CB 1.126 32.859 31.823 -0.150 0.000 0.954 139 V HN 0.872 nan 8.190 nan 0.000 0.490 140 T N 5.914 120.262 114.554 -0.343 0.000 2.832 140 T HA 0.293 4.628 4.350 -0.025 0.000 0.296 140 T C -2.119 172.454 174.700 -0.211 0.000 0.968 140 T CA -0.636 61.277 62.100 -0.312 0.000 1.107 140 T CB 0.866 69.444 68.868 -0.483 0.000 0.916 140 T HN 0.615 nan 8.240 nan 0.000 0.517 141 P HA 0.107 nan 4.420 nan 0.000 0.265 141 P C 0.713 177.980 177.300 -0.056 0.000 1.187 141 P CA 0.001 63.043 63.100 -0.097 0.000 0.766 141 P CB 0.777 32.429 31.700 -0.080 0.000 0.820 142 E N 1.163 121.297 120.200 -0.110 0.000 2.077 142 E HA -0.138 4.197 4.350 -0.025 0.000 0.193 142 E C 0.592 176.899 176.600 -0.490 0.000 0.989 142 E CA 0.864 57.209 56.400 -0.092 0.000 0.800 142 E CB -0.183 29.506 29.700 -0.019 0.000 0.746 142 E HN 0.565 nan 8.360 nan 0.000 0.452 143 N N 2.060 120.132 118.700 -1.047 0.000 2.807 143 N HA -0.038 4.687 4.740 -0.025 0.000 0.259 143 N C -0.614 174.590 175.510 -0.510 0.000 1.149 143 N CA 0.186 52.383 53.050 -1.421 0.000 1.042 143 N CB -0.161 37.518 38.487 -1.346 0.000 1.367 143 N HN 0.240 nan 8.380 nan 0.000 0.516 144 H N 0.232 119.081 119.070 -0.368 0.000 2.949 144 H HA 0.685 5.225 4.556 -0.026 0.000 0.356 144 H C -0.976 174.307 175.328 -0.076 0.000 1.212 144 H CA -1.153 54.808 56.048 -0.146 0.000 1.136 144 H CB 1.614 31.336 29.762 -0.066 0.000 1.869 144 H HN 0.291 nan 8.280 nan 0.000 0.556 145 L N -0.016 121.242 121.223 0.059 0.000 2.388 145 L HA 0.626 4.951 4.340 -0.025 0.000 0.264 145 L C -1.638 175.358 176.870 0.211 0.000 0.998 145 L CA -0.930 53.933 54.840 0.037 0.000 0.817 145 L CB 2.247 44.284 42.059 -0.038 0.000 1.338 145 L HN 0.487 nan 8.230 nan 0.000 0.414 146 N N 3.253 122.082 118.700 0.215 0.000 2.400 146 N HA 0.764 5.489 4.740 -0.025 0.000 0.288 146 N C -1.213 174.397 175.510 0.167 0.000 1.024 146 N CA -0.281 52.909 53.050 0.233 0.000 0.894 146 N CB 2.012 40.655 38.487 0.260 0.000 1.173 146 N HN 0.606 nan 8.380 nan 0.000 0.487 147 I N 1.153 121.842 120.570 0.198 0.000 2.466 147 I HA 0.720 4.875 4.170 -0.025 0.000 0.289 147 I C -0.542 175.719 176.117 0.240 0.000 1.026 147 I CA -0.849 60.568 61.300 0.194 0.000 1.078 147 I CB 1.798 39.916 38.000 0.197 0.000 1.249 147 I HN 0.521 nan 8.210 nan 0.000 0.429 148 A N 4.606 127.529 122.820 0.172 0.000 2.479 148 A HA 1.008 5.313 4.320 -0.025 0.000 0.296 148 A C -1.285 176.347 177.584 0.080 0.000 1.121 148 A CA -0.656 51.455 52.037 0.122 0.000 0.743 148 A CB 2.018 21.015 19.000 -0.004 0.000 1.323 148 A HN 0.827 nan 8.150 nan 0.000 0.415 149 A N 0.198 123.007 122.820 -0.017 0.000 2.455 149 A HA 0.682 4.987 4.320 -0.025 0.000 0.300 149 A C -1.698 175.700 177.584 -0.309 0.000 1.040 149 A CA -0.315 51.614 52.037 -0.179 0.000 0.697 149 A CB 0.998 19.769 19.000 -0.382 0.000 1.265 149 A HN 0.881 nan 8.150 nan 0.000 0.407 150 L N 3.999 125.036 121.223 -0.310 0.000 2.506 150 L HA 0.398 4.724 4.340 -0.025 0.000 0.247 150 L C -1.671 174.866 176.870 -0.554 0.000 1.141 150 L CA -1.033 53.621 54.840 -0.310 0.000 0.973 150 L CB 1.610 43.730 42.059 0.102 0.000 1.319 150 L HN 0.533 nan 8.230 nan 0.000 0.455 151 P HA -0.101 nan 4.420 nan 0.000 0.233 151 P C 0.865 177.733 177.300 -0.719 0.000 1.167 151 P CA 0.861 63.431 63.100 -0.883 0.000 0.770 151 P CB 0.087 31.209 31.700 -0.964 0.000 0.837 152 W N -0.320 120.865 121.300 -0.192 0.000 3.139 152 W HA 0.398 5.042 4.660 -0.026 0.000 0.260 152 W C 0.396 176.838 176.519 -0.128 0.000 1.312 152 W CA -0.034 57.215 57.345 -0.161 0.000 1.606 152 W CB 0.196 29.558 29.460 -0.163 0.000 1.118 152 W HN -0.239 nan 8.180 nan 0.000 0.675 153 V N 1.063 121.005 119.914 0.047 0.000 3.098 153 V HA 0.266 4.371 4.120 -0.025 0.000 0.294 153 V C -0.920 175.124 176.094 -0.083 0.000 1.351 153 V CA -0.938 61.381 62.300 0.031 0.000 0.999 153 V CB 2.159 34.061 31.823 0.133 0.000 1.104 153 V HN -0.019 nan 8.190 nan 0.000 0.438 154 N N 3.950 122.597 118.700 -0.088 0.000 2.487 154 N HA 0.603 5.328 4.740 -0.025 0.000 0.292 154 N C -1.424 174.076 175.510 -0.017 0.000 1.108 154 N CA -0.066 52.886 53.050 -0.164 0.000 0.956 154 N CB 1.667 40.089 38.487 -0.107 0.000 1.176 154 N HN 0.594 nan 8.380 nan 0.000 0.484 155 F N 0.387 120.361 119.950 0.039 0.000 2.613 155 F HA 0.498 5.012 4.527 -0.022 0.000 0.310 155 F C -0.043 175.794 175.800 0.062 0.000 1.085 155 F CA -1.270 56.771 58.000 0.067 0.000 0.945 155 F CB 0.840 39.908 39.000 0.113 0.000 1.298 155 F HN 0.281 nan 8.300 nan 0.000 0.455 156 D N 0.429 121.069 120.400 0.402 0.000 2.392 156 D HA 0.095 4.720 4.640 -0.025 0.000 0.206 156 D C 0.057 176.531 176.300 0.290 0.000 1.046 156 D CA 1.050 55.214 54.000 0.273 0.000 0.865 156 D CB 0.815 41.704 40.800 0.148 0.000 0.969 156 D HN 0.543 nan 8.370 nan 0.000 0.509 157 S N -0.411 115.436 115.700 0.246 0.000 2.550 157 S HA 0.608 5.063 4.470 -0.025 0.000 0.270 157 S C -1.340 173.118 174.600 -0.237 0.000 1.145 157 S CA -0.942 57.295 58.200 0.063 0.000 0.852 157 S CB 2.278 65.490 63.200 0.021 0.000 1.119 157 S HN 0.028 nan 8.310 nan 0.000 0.465 158 F N 2.288 121.950 119.950 -0.480 0.000 2.581 158 F HA 0.673 5.187 4.527 -0.022 0.000 0.311 158 F C -1.193 174.446 175.800 -0.269 0.000 1.113 158 F CA -0.358 57.283 58.000 -0.599 0.000 0.935 158 F CB 1.823 40.219 39.000 -1.007 0.000 1.232 158 F HN 0.909 nan 8.300 nan 0.000 0.445 159 N N 6.608 124.916 118.700 -0.655 0.000 2.369 159 N HA 0.351 5.076 4.740 -0.025 0.000 0.287 159 N C -2.105 173.082 175.510 -0.539 0.000 1.067 159 N CA -0.419 52.410 53.050 -0.368 0.000 0.888 159 N CB 2.115 40.482 38.487 -0.201 0.000 1.616 159 N HN 0.767 nan 8.380 nan 0.000 0.482 160 L N 2.811 123.858 121.223 -0.293 0.000 2.281 160 L HA 0.330 4.655 4.340 -0.025 0.000 0.285 160 L C -0.079 176.721 176.870 -0.117 0.000 1.074 160 L CA -0.402 54.331 54.840 -0.178 0.000 0.817 160 L CB 0.445 42.503 42.059 -0.002 0.000 1.168 160 L HN 0.472 nan 8.230 nan 0.000 0.434 161 N N 2.788 121.431 118.700 -0.095 0.000 2.485 161 N HA 0.324 5.049 4.740 -0.025 0.000 0.243 161 N C -1.053 174.470 175.510 0.021 0.000 0.987 161 N CA -0.356 52.672 53.050 -0.036 0.000 0.940 161 N CB 1.707 40.166 38.487 -0.046 0.000 1.122 161 N HN 0.183 nan 8.380 nan 0.000 0.509 162 V N 2.170 122.130 119.914 0.076 0.000 2.398 162 V HA 0.334 4.439 4.120 -0.025 0.000 0.286 162 V C 1.106 177.316 176.094 0.195 0.000 1.026 162 V CA -0.383 62.001 62.300 0.141 0.000 0.868 162 V CB 1.265 33.204 31.823 0.193 0.000 0.982 162 V HN 0.825 nan 8.190 nan 0.000 0.443 163 A N 4.954 127.849 122.820 0.124 0.000 1.978 163 A HA -0.085 4.220 4.320 -0.025 0.000 0.220 163 A C 0.746 178.372 177.584 0.069 0.000 1.170 163 A CA 1.461 53.550 52.037 0.088 0.000 0.636 163 A CB -0.345 18.686 19.000 0.050 0.000 0.810 163 A HN 0.896 nan 8.150 nan 0.000 0.448 164 N N -1.501 117.256 118.700 0.095 0.000 2.549 164 N HA 0.459 5.185 4.740 -0.025 0.000 0.290 164 N C -0.523 175.059 175.510 0.121 0.000 1.122 164 N CA -0.388 52.673 53.050 0.017 0.000 0.885 164 N CB 1.408 39.899 38.487 0.007 0.000 1.455 164 N HN 0.293 nan 8.380 nan 0.000 0.521 165 F N -1.297 118.712 119.950 0.098 0.000 2.724 165 F HA 0.424 4.955 4.527 0.007 0.000 0.310 165 F C 0.100 176.048 175.800 0.245 0.000 1.107 165 F CA -0.621 57.479 58.000 0.166 0.000 1.218 165 F CB -0.401 38.704 39.000 0.175 0.000 1.042 165 F HN 0.029 nan 8.300 nan 0.000 0.540 166 T N 2.412 116.991 114.554 0.042 0.000 2.867 166 T HA -0.097 4.238 4.350 -0.025 0.000 0.290 166 T C 0.275 175.075 174.700 0.167 0.000 1.025 166 T CA 1.188 63.356 62.100 0.114 0.000 1.146 166 T CB -0.150 68.730 68.868 0.019 0.000 1.024 166 T HN 0.418 nan 8.240 nan 0.000 0.519 167 D N -0.046 120.410 120.400 0.093 0.000 2.955 167 D HA -0.200 4.425 4.640 -0.025 0.000 0.226 167 D C -0.447 175.560 176.300 -0.490 0.000 1.178 167 D CA 1.070 54.835 54.000 -0.391 0.000 0.808 167 D CB -1.549 39.048 40.800 -0.339 0.000 1.099 167 D HN 0.733 nan 8.370 nan 0.000 0.421 168 Y N 0.263 120.525 120.300 -0.064 0.000 2.385 168 Y HA 0.367 4.901 4.550 -0.026 0.000 0.341 168 Y C 0.034 176.104 175.900 0.284 0.000 0.965 168 Y CA -0.895 57.229 58.100 0.040 0.000 1.180 168 Y CB 0.190 38.746 38.460 0.159 0.000 1.139 168 Y HN -0.208 nan 8.280 nan 0.000 0.502 169 F N 3.592 123.312 119.950 -0.382 0.000 2.678 169 F HA 0.442 4.952 4.527 -0.028 0.000 0.305 169 F C 1.165 176.719 175.800 -0.411 0.000 1.090 169 F CA -0.579 57.250 58.000 -0.284 0.000 1.272 169 F CB -0.782 38.106 39.000 -0.186 0.000 1.060 169 F HN 0.554 nan 8.300 nan 0.000 0.576 170 A N 2.823 125.257 122.820 -0.643 0.000 2.450 170 A HA 0.459 4.765 4.320 -0.025 0.000 0.255 170 A C -2.149 175.294 177.584 -0.234 0.000 1.096 170 A CA -1.143 50.608 52.037 -0.477 0.000 0.778 170 A CB -0.471 18.118 19.000 -0.685 0.000 1.031 170 A HN -0.110 nan 8.150 nan 0.000 0.494 171 P HA 0.255 nan 4.420 nan 0.000 0.271 171 P C -0.776 176.494 177.300 -0.050 0.000 1.216 171 P CA 0.322 63.326 63.100 -0.160 0.000 0.776 171 P CB 0.462 31.995 31.700 -0.280 0.000 0.881 172 I N 3.569 124.132 120.570 -0.012 0.000 2.330 172 I HA 0.356 4.511 4.170 -0.025 0.000 0.289 172 I C 0.283 176.419 176.117 0.033 0.000 1.001 172 I CA -0.549 60.793 61.300 0.071 0.000 1.193 172 I CB 0.829 38.905 38.000 0.128 0.000 1.345 172 I HN 0.128 nan 8.210 nan 0.000 0.461 173 I N 5.418 126.017 120.570 0.050 0.000 2.474 173 I HA 0.454 4.610 4.170 -0.025 0.000 0.294 173 I C -0.330 175.821 176.117 0.056 0.000 1.005 173 I CA -0.064 61.272 61.300 0.059 0.000 1.113 173 I CB 2.246 40.291 38.000 0.075 0.000 1.289 173 I HN 0.454 nan 8.210 nan 0.000 0.436 174 T N 6.592 121.167 114.554 0.035 0.000 2.881 174 T HA 0.615 4.951 4.350 -0.025 0.000 0.290 174 T C -0.469 174.274 174.700 0.072 0.000 1.000 174 T CA -0.658 61.409 62.100 -0.055 0.000 0.978 174 T CB 1.368 69.974 68.868 -0.437 0.000 0.997 174 T HN 0.335 nan 8.240 nan 0.000 0.443 175 M N 2.276 121.898 119.600 0.037 0.000 2.508 175 M HA 0.794 5.259 4.480 -0.025 0.000 0.327 175 M C 0.084 176.268 176.300 -0.193 0.000 1.160 175 M CA -0.789 54.508 55.300 -0.005 0.000 0.980 175 M CB 1.936 34.562 32.600 0.042 0.000 1.693 175 M HN 0.730 nan 8.290 nan 0.000 0.452 176 A N 1.629 124.164 122.820 -0.475 0.000 2.312 176 A HA 0.624 4.929 4.320 -0.025 0.000 0.310 176 A C -0.739 176.608 177.584 -0.395 0.000 1.139 176 A CA -0.812 50.780 52.037 -0.742 0.000 0.886 176 A CB 0.877 18.860 19.000 -1.696 0.000 1.350 176 A HN 0.812 nan 8.150 nan 0.000 0.479 177 K N 0.566 120.737 120.400 -0.382 0.000 2.451 177 K HA 0.204 4.509 4.320 -0.025 0.000 0.280 177 K C -0.673 175.764 176.600 -0.271 0.000 1.020 177 K CA 0.007 56.089 56.287 -0.342 0.000 1.008 177 K CB 0.026 32.328 32.500 -0.331 0.000 0.917 177 K HN 0.604 nan 8.250 nan 0.000 0.478 178 Y N 1.400 121.549 120.300 -0.253 0.000 2.281 178 Y HA 0.220 4.755 4.550 -0.025 0.000 0.337 178 Y C -0.225 175.573 175.900 -0.170 0.000 1.304 178 Y CA -0.740 57.236 58.100 -0.207 0.000 1.465 178 Y CB 0.446 38.765 38.460 -0.235 0.000 1.350 178 Y HN 0.670 nan 8.280 nan 0.000 0.575 179 Q N -0.932 118.901 119.800 0.054 0.000 2.479 179 Q HA 0.293 4.619 4.340 -0.025 0.000 0.276 179 Q C -1.815 174.200 176.000 0.024 0.000 0.989 179 Q CA -1.079 54.711 55.803 -0.022 0.000 0.864 179 Q CB 1.521 30.212 28.738 -0.077 0.000 1.444 179 Q HN 0.635 nan 8.270 nan 0.000 0.388 180 Q N 0.513 120.318 119.800 0.008 0.000 2.281 180 Q HA 0.423 4.748 4.340 -0.025 0.000 0.267 180 Q C -0.801 175.199 176.000 -0.000 0.000 1.053 180 Q CA 0.958 56.766 55.803 0.009 0.000 0.905 180 Q CB 0.698 29.437 28.738 0.002 0.000 1.195 180 Q HN 0.711 nan 8.270 nan 0.000 0.398 181 E N 1.952 122.154 120.200 0.003 0.000 3.037 181 E HA 0.528 4.863 4.350 -0.025 0.000 0.220 181 E C 0.750 177.351 176.600 0.000 0.000 1.142 181 E CA 0.091 56.492 56.400 0.001 0.000 0.888 181 E CB 0.399 30.101 29.700 0.003 0.000 1.329 181 E HN 1.251 nan 8.360 nan 0.000 0.409 182 G N 0.615 109.415 108.800 -0.001 0.000 2.559 182 G HA2 -0.411 3.534 3.960 -0.025 0.000 0.282 182 G HA3 -0.411 3.534 3.960 -0.025 0.000 0.282 182 G C 1.268 176.167 174.900 -0.002 0.000 1.177 182 G CA 0.755 45.854 45.100 -0.002 0.000 0.960 182 G HN 0.767 nan 8.290 nan 0.000 0.540 183 D N 1.814 122.212 120.400 -0.003 0.000 2.323 183 D HA 0.234 4.859 4.640 -0.025 0.000 0.209 183 D C 1.346 177.643 176.300 -0.005 0.000 0.973 183 D CA 1.351 55.349 54.000 -0.004 0.000 0.874 183 D CB 0.006 40.803 40.800 -0.005 0.000 0.930 183 D HN 0.528 nan 8.370 nan 0.000 0.521 184 R N -0.244 120.254 120.500 -0.004 0.000 2.732 184 R HA 0.593 4.918 4.340 -0.025 0.000 0.278 184 R C -1.081 175.219 176.300 0.000 0.000 0.976 184 R CA -0.924 55.172 56.100 -0.006 0.000 0.963 184 R CB 1.829 32.125 30.300 -0.007 0.000 1.150 184 R HN 0.074 nan 8.270 nan 0.000 0.478 185 L N 3.516 124.735 121.223 -0.006 0.000 2.264 185 L HA 0.375 4.700 4.340 -0.025 0.000 0.287 185 L C -1.158 175.711 176.870 -0.003 0.000 1.039 185 L CA -0.079 54.765 54.840 0.008 0.000 0.829 185 L CB 0.753 42.796 42.059 -0.027 0.000 1.211 185 L HN 0.431 nan 8.230 nan 0.000 0.427 186 L N 5.375 126.614 121.223 0.026 0.000 2.317 186 L HA 0.498 4.823 4.340 -0.025 0.000 0.281 186 L C -0.768 176.127 176.870 0.042 0.000 1.024 186 L CA -0.877 53.973 54.840 0.017 0.000 0.810 186 L CB 1.837 43.903 42.059 0.011 0.000 1.240 186 L HN 0.424 nan 8.230 nan 0.000 0.427 187 L N 5.840 127.081 121.223 0.031 0.000 2.280 187 L HA 0.558 4.883 4.340 -0.025 0.000 0.287 187 L C -2.407 174.470 176.870 0.012 0.000 1.023 187 L CA -1.695 53.174 54.840 0.048 0.000 0.819 187 L CB 1.270 43.382 42.059 0.088 0.000 1.212 187 L HN 0.249 nan 8.230 nan 0.000 0.420 188 P HA 0.228 nan 4.420 nan 0.000 0.271 188 P C -1.337 175.982 177.300 0.033 0.000 1.220 188 P CA 0.016 63.104 63.100 -0.020 0.000 0.768 188 P CB 0.771 32.361 31.700 -0.183 0.000 0.848 189 L N 2.796 124.104 121.223 0.141 0.000 2.491 189 L HA 0.452 4.777 4.340 -0.025 0.000 0.267 189 L C -0.460 176.540 176.870 0.218 0.000 0.971 189 L CA -0.259 54.679 54.840 0.164 0.000 0.857 189 L CB 1.800 43.923 42.059 0.107 0.000 1.226 189 L HN 0.175 nan 8.230 nan 0.000 0.408 190 S N 3.432 119.283 115.700 0.252 0.000 2.480 190 S HA 0.787 5.242 4.470 -0.025 0.000 0.286 190 S C -0.802 173.888 174.600 0.150 0.000 1.180 190 S CA -0.446 57.879 58.200 0.208 0.000 1.075 190 S CB 1.037 64.361 63.200 0.208 0.000 0.996 190 S HN 0.409 nan 8.310 nan 0.000 0.487 191 V N 5.386 125.373 119.914 0.121 0.000 2.487 191 V HA 0.504 4.609 4.120 -0.025 0.000 0.298 191 V C -0.333 175.745 176.094 -0.026 0.000 1.028 191 V CA -0.657 61.672 62.300 0.049 0.000 0.860 191 V CB 1.507 33.377 31.823 0.079 0.000 0.991 191 V HN 0.890 nan 8.190 nan 0.000 0.427 192 Q N 3.448 123.199 119.800 -0.083 0.000 2.310 192 Q HA 0.781 5.107 4.340 -0.025 0.000 0.270 192 Q C -1.204 174.651 176.000 -0.242 0.000 1.025 192 Q CA -0.461 55.253 55.803 -0.149 0.000 0.772 192 Q CB 2.234 30.943 28.738 -0.048 0.000 1.253 192 Q HN 0.814 nan 8.270 nan 0.000 0.450 193 V N -0.385 119.265 119.914 -0.440 0.000 3.114 193 V HA 0.561 4.667 4.120 -0.025 0.000 0.308 193 V C -1.205 174.623 176.094 -0.443 0.000 1.168 193 V CA -1.001 61.039 62.300 -0.434 0.000 1.015 193 V CB 1.903 33.407 31.823 -0.532 0.000 1.050 193 V HN 0.868 nan 8.190 nan 0.000 0.433 194 H N 1.664 120.566 119.070 -0.281 0.000 2.527 194 H HA 0.419 4.958 4.556 -0.028 0.000 0.321 194 H C 0.644 175.899 175.328 -0.122 0.000 1.087 194 H CA 0.243 56.227 56.048 -0.108 0.000 1.337 194 H CB 1.270 31.114 29.762 0.137 0.000 1.440 194 H HN 0.932 nan 8.280 nan 0.000 0.490 195 H N 3.928 123.027 119.070 0.049 0.000 2.491 195 H HA -0.049 4.491 4.556 -0.027 0.000 0.290 195 H C 1.661 177.108 175.328 0.198 0.000 1.050 195 H CA 1.299 57.373 56.048 0.042 0.000 1.309 195 H CB 0.075 29.650 29.762 -0.311 0.000 1.392 195 H HN 0.770 nan 8.280 nan 0.000 0.554 196 A N 0.310 123.449 122.820 0.531 0.000 1.908 196 A HA -0.146 4.159 4.320 -0.025 0.000 0.218 196 A C 2.587 180.310 177.584 0.232 0.000 1.181 196 A CA 2.454 54.648 52.037 0.260 0.000 0.627 196 A CB -0.707 18.153 19.000 -0.232 0.000 0.818 196 A HN 0.345 nan 8.150 nan 0.000 0.445 197 V N -5.389 114.487 119.914 -0.063 0.000 3.431 197 V HA 0.252 4.358 4.120 -0.025 0.000 0.253 197 V C 0.700 176.743 176.094 -0.084 0.000 1.184 197 V CA -0.039 62.203 62.300 -0.097 0.000 1.104 197 V CB -0.843 30.706 31.823 -0.458 0.000 0.799 197 V HN 0.403 nan 8.190 nan 0.000 0.462 198 C N 1.623 120.902 119.300 -0.036 0.000 2.498 198 C HA 0.747 5.192 4.460 -0.025 0.000 0.316 198 C C -0.482 174.629 174.990 0.203 0.000 1.209 198 C CA -0.608 58.412 59.018 0.003 0.000 1.518 198 C CB 1.229 28.897 27.740 -0.120 0.000 2.147 198 C HN 0.536 nan 8.230 nan 0.000 0.483 199 D N 0.882 121.579 120.400 0.494 0.000 2.494 199 D HA 0.372 4.997 4.640 -0.025 0.000 0.259 199 D C 1.128 177.619 176.300 0.318 0.000 1.109 199 D CA -0.258 53.971 54.000 0.381 0.000 1.040 199 D CB 0.977 42.013 40.800 0.394 0.000 1.175 199 D HN 0.680 nan 8.370 nan 0.000 0.584 200 G N -0.203 108.647 108.800 0.083 0.000 2.408 200 G HA2 -0.258 3.687 3.960 -0.025 0.000 0.217 200 G HA3 -0.258 3.687 3.960 -0.025 0.000 0.217 200 G C 1.352 176.282 174.900 0.051 0.000 1.150 200 G CA 0.256 45.346 45.100 -0.018 0.000 0.776 200 G HN 0.430 nan 8.290 nan 0.000 0.542 201 F N 1.291 121.169 119.950 -0.120 0.000 2.095 201 F HA -0.136 4.376 4.527 -0.026 0.000 0.298 201 F C 2.676 178.326 175.800 -0.249 0.000 1.104 201 F CA 2.201 60.064 58.000 -0.228 0.000 1.232 201 F CB -0.178 38.587 39.000 -0.393 0.000 0.987 201 F HN 0.294 nan 8.300 nan 0.000 0.475 202 H N -1.102 117.983 119.070 0.025 0.000 2.387 202 H HA -0.128 4.413 4.556 -0.025 0.000 0.299 202 H C 2.249 177.456 175.328 -0.201 0.000 1.090 202 H CA 1.687 57.656 56.048 -0.132 0.000 1.332 202 H CB -0.397 29.375 29.762 0.016 0.000 1.386 202 H HN 0.198 nan 8.280 nan 0.000 0.516 203 V N 0.584 120.519 119.914 0.035 0.000 2.379 203 V HA -0.208 3.897 4.120 -0.025 0.000 0.245 203 V C 2.569 178.669 176.094 0.011 0.000 1.044 203 V CA 1.486 63.828 62.300 0.071 0.000 1.036 203 V CB -0.853 31.081 31.823 0.185 0.000 0.664 203 V HN 0.572 nan 8.190 nan 0.000 0.453 204 A N 0.210 122.968 122.820 -0.104 0.000 1.877 204 A HA -0.278 4.027 4.320 -0.025 0.000 0.216 204 A C 2.383 179.807 177.584 -0.266 0.000 1.186 204 A CA 2.200 54.141 52.037 -0.161 0.000 0.620 204 A CB -0.612 18.287 19.000 -0.168 0.000 0.822 204 A HN 0.479 nan 8.150 nan 0.000 0.443 205 R N -1.562 118.653 120.500 -0.475 0.000 2.096 205 R HA -0.204 4.121 4.340 -0.025 0.000 0.240 205 R C 1.977 178.036 176.300 -0.402 0.000 1.139 205 R CA 2.116 57.878 56.100 -0.564 0.000 0.952 205 R CB -0.512 29.247 30.300 -0.901 0.000 0.854 205 R HN 0.538 nan 8.270 nan 0.000 0.436 206 F N 0.939 120.612 119.950 -0.461 0.000 2.075 206 F HA -0.137 4.376 4.527 -0.023 0.000 0.297 206 F C 1.830 177.572 175.800 -0.096 0.000 1.113 206 F CA 1.531 59.390 58.000 -0.236 0.000 1.218 206 F CB -0.392 38.511 39.000 -0.163 0.000 0.984 206 F HN -0.012 nan 8.300 nan 0.000 0.472 207 I N 0.606 120.966 120.570 -0.351 0.000 2.179 207 I HA -0.342 3.814 4.170 -0.025 0.000 0.242 207 I C 2.150 178.083 176.117 -0.307 0.000 1.088 207 I CA 1.366 62.434 61.300 -0.387 0.000 1.357 207 I CB -0.669 37.261 38.000 -0.117 0.000 1.051 207 I HN 0.178 nan 8.210 nan 0.000 0.409 208 N N 0.636 119.207 118.700 -0.216 0.000 2.084 208 N HA -0.224 4.501 4.740 -0.025 0.000 0.190 208 N C 1.943 177.367 175.510 -0.142 0.000 1.030 208 N CA 1.195 54.152 53.050 -0.155 0.000 0.849 208 N CB -0.462 37.943 38.487 -0.137 0.000 1.012 208 N HN 0.187 nan 8.380 nan 0.000 0.423 209 R N 1.181 121.603 120.500 -0.130 0.000 2.083 209 R HA -0.031 4.294 4.340 -0.025 0.000 0.237 209 R C 2.048 178.250 176.300 -0.164 0.000 1.137 209 R CA 0.894 56.962 56.100 -0.053 0.000 0.951 209 R CB -1.044 29.366 30.300 0.183 0.000 0.851 209 R HN 0.236 nan 8.270 nan 0.000 0.434 210 L N 0.590 121.606 121.223 -0.346 0.000 2.046 210 L HA -0.143 4.182 4.340 -0.025 0.000 0.208 210 L C 2.217 178.943 176.870 -0.240 0.000 1.077 210 L CA 2.114 56.722 54.840 -0.385 0.000 0.747 210 L CB -0.935 40.715 42.059 -0.680 0.000 0.896 210 L HN 0.311 nan 8.230 nan 0.000 0.432 211 Q N 0.146 119.824 119.800 -0.204 0.000 2.096 211 Q HA -0.248 4.077 4.340 -0.025 0.000 0.204 211 Q C 2.107 178.046 176.000 -0.102 0.000 0.982 211 Q CA 2.232 57.956 55.803 -0.132 0.000 0.850 211 Q CB -0.281 28.391 28.738 -0.111 0.000 0.901 211 Q HN 0.666 nan 8.270 nan 0.000 0.422 212 E N -0.465 119.677 120.200 -0.097 0.000 2.085 212 E HA -0.173 4.162 4.350 -0.025 0.000 0.194 212 E C 2.023 178.582 176.600 -0.070 0.000 0.994 212 E CA 1.295 57.654 56.400 -0.069 0.000 0.801 212 E CB -0.171 29.496 29.700 -0.055 0.000 0.743 212 E HN 0.392 nan 8.360 nan 0.000 0.453 213 L N 0.271 121.439 121.223 -0.093 0.000 2.093 213 L HA -0.184 4.141 4.340 -0.025 0.000 0.208 213 L C 2.614 179.433 176.870 -0.085 0.000 1.085 213 L CA 0.610 55.394 54.840 -0.094 0.000 0.755 213 L CB -0.330 41.648 42.059 -0.134 0.000 0.904 213 L HN 0.308 nan 8.230 nan 0.000 0.435 214 C N -0.007 119.236 119.300 -0.095 0.000 2.425 214 C HA -0.109 4.337 4.460 -0.025 0.000 0.277 214 C C 2.248 177.205 174.990 -0.054 0.000 1.280 214 C CA 0.512 59.483 59.018 -0.078 0.000 1.744 214 C CB -1.106 26.585 27.740 -0.081 0.000 1.989 214 C HN 0.556 nan 8.230 nan 0.000 0.491 215 N N 1.130 119.799 118.700 -0.051 0.000 2.521 215 N HA 0.033 4.758 4.740 -0.025 0.000 0.188 215 N C 0.195 175.688 175.510 -0.028 0.000 1.146 215 N CA 0.400 53.427 53.050 -0.037 0.000 0.893 215 N CB -0.015 38.449 38.487 -0.038 0.000 0.975 215 N HN 0.481 nan 8.380 nan 0.000 0.451 216 S N -0.813 114.870 115.700 -0.028 0.000 2.677 216 S HA 0.323 4.778 4.470 -0.025 0.000 0.304 216 S C 0.045 174.639 174.600 -0.011 0.000 1.108 216 S CA -0.794 57.395 58.200 -0.019 0.000 0.944 216 S CB 2.217 65.403 63.200 -0.022 0.000 1.127 216 S HN -0.171 nan 8.310 nan 0.000 0.511 217 K N 1.246 121.645 120.400 -0.002 0.000 2.414 217 K HA 0.213 4.518 4.320 -0.025 0.000 0.272 217 K C 1.256 177.859 176.600 0.006 0.000 0.993 217 K CA -0.122 56.169 56.287 0.007 0.000 0.964 217 K CB -0.138 32.370 32.500 0.012 0.000 0.925 217 K HN 0.549 nan 8.250 nan 0.000 0.487 218 L N 0.718 121.947 121.223 0.011 0.000 2.131 218 L HA 0.016 4.341 4.340 -0.025 0.000 0.206 218 L C 1.139 177.995 176.870 -0.023 0.000 1.087 218 L CA 1.325 56.153 54.840 -0.019 0.000 0.767 218 L CB -0.143 41.898 42.059 -0.029 0.000 0.917 218 L HN 0.778 nan 8.230 nan 0.000 0.441 219 K N 0.000 120.410 120.400 0.017 0.000 2.780 219 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 219 K CA 0.000 56.299 56.287 0.020 0.000 0.838 219 K CB 0.000 32.515 32.500 0.026 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543