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 1ojy_1_B DATA FIRST_RESID 2 DATA SEQUENCE QDcGLPPDVP NAQPALEGRT SFPEDTVITY KcEESFVKIP GEKDSVIcLK DATA SEQUENCE GSQWSDIEEF cNRScEVPTR LNSASLKQPY ITQNYFPVGT VVEYEcRPGY DATA SEQUENCE RREPSLSPKL TcLQNLKWST AVEFcKKKSc PNPGEIRNGQ IDVPGGILFG DATA SEQUENCE ATISFScNTG YKLFGSTSSF cLISGSSVQW SDPLPEcREI YcPAPPQIDN DATA SEQUENCE GIIQGERDHY GYRQSVTYAc NKGFTMIGEH SIYcTVNNDE GEWSGPPPEc DATA SEQUENCE RGC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.962 176.000 -0.063 0.000 1.003 2 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 2 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 3 D N -0.195 120.162 120.400 -0.071 0.000 2.990 3 D HA 0.334 4.975 4.640 0.001 0.000 0.227 3 D C -0.750 175.493 176.300 -0.095 0.000 1.249 3 D CA -0.077 53.877 54.000 -0.076 0.000 0.891 3 D CB 1.634 42.401 40.800 -0.054 0.000 1.647 3 D HN 0.147 nan 8.370 nan 0.000 0.530 4 c N 2.060 120.568 118.600 -0.153 0.000 2.605 4 c HA 0.709 5.280 4.570 0.001 0.000 0.404 4 c C 1.652 175.834 174.090 0.154 0.000 1.284 4 c CA -0.264 55.942 56.329 -0.205 0.000 2.199 4 c CB 0.414 42.367 42.510 -0.928 0.000 2.647 4 c HN 0.681 nan 8.230 nan 0.000 0.604 5 G N 1.563 110.516 108.800 0.254 0.000 2.546 5 G HA2 0.438 4.398 3.960 0.001 0.000 0.239 5 G HA3 0.438 4.398 3.960 0.001 0.000 0.239 5 G C -0.332 175.010 174.900 0.737 0.000 1.476 5 G CA -0.681 44.619 45.100 0.333 0.000 1.064 5 G HN 0.723 nan 8.290 nan 0.000 0.561 6 L N 1.885 123.413 121.223 0.509 0.000 2.410 6 L HA 0.217 4.558 4.340 0.001 0.000 0.273 6 L C -1.799 175.249 176.870 0.296 0.000 1.152 6 L CA -1.378 53.758 54.840 0.493 0.000 0.855 6 L CB 0.822 43.020 42.059 0.231 0.000 1.129 6 L HN 0.223 nan 8.230 nan 0.000 0.463 7 P HA 0.015 nan 4.420 nan 0.000 0.270 7 P C -2.347 174.836 177.300 -0.194 0.000 1.216 7 P CA -0.592 62.071 63.100 -0.730 0.000 0.788 7 P CB -0.223 30.942 31.700 -0.892 0.000 0.883 8 P HA 0.086 nan 4.420 nan 0.000 0.272 8 P C -0.576 176.786 177.300 0.103 0.000 1.254 8 P CA 0.251 63.381 63.100 0.049 0.000 0.795 8 P CB 0.300 32.029 31.700 0.048 0.000 1.022 9 D N 0.057 120.506 120.400 0.080 0.000 2.313 9 D HA 0.255 4.895 4.640 0.001 0.000 0.239 9 D C -0.957 175.395 176.300 0.086 0.000 1.142 9 D CA 0.056 54.107 54.000 0.084 0.000 0.847 9 D CB 0.456 41.279 40.800 0.039 0.000 1.082 9 D HN -0.123 nan 8.370 nan 0.000 0.480 10 V N 5.872 125.881 119.914 0.159 0.000 2.384 10 V HA 0.297 4.418 4.120 0.001 0.000 0.287 10 V C -2.099 173.994 176.094 -0.003 0.000 1.020 10 V CA -1.857 60.487 62.300 0.073 0.000 0.850 10 V CB 1.740 33.607 31.823 0.073 0.000 0.987 10 V HN 0.407 nan 8.190 nan 0.000 0.436 11 P HA 0.147 nan 4.420 nan 0.000 0.263 11 P C 0.320 177.434 177.300 -0.311 0.000 1.195 11 P CA 0.474 63.481 63.100 -0.156 0.000 0.762 11 P CB 0.122 31.740 31.700 -0.136 0.000 0.799 12 N N -0.468 118.007 118.700 -0.375 0.000 2.878 12 N HA -0.181 4.559 4.740 0.001 0.000 0.247 12 N C -0.225 175.009 175.510 -0.460 0.000 1.021 12 N CA 1.500 54.155 53.050 -0.659 0.000 0.873 12 N CB -1.726 35.941 38.487 -1.367 0.000 1.128 12 N HN 0.571 nan 8.380 nan 0.000 0.571 13 A N -0.078 122.609 122.820 -0.221 0.000 2.475 13 A HA 0.713 5.034 4.320 0.001 0.000 0.301 13 A C -0.804 176.812 177.584 0.053 0.000 1.059 13 A CA -0.436 51.579 52.037 -0.037 0.000 0.710 13 A CB 2.173 21.237 19.000 0.106 0.000 1.288 13 A HN 0.021 nan 8.150 nan 0.000 0.408 14 Q N 1.988 121.801 119.800 0.022 0.000 2.309 14 Q HA 0.522 4.862 4.340 0.001 0.000 0.270 14 Q C -2.768 173.102 176.000 -0.217 0.000 1.023 14 Q CA -2.168 53.582 55.803 -0.088 0.000 0.758 14 Q CB 2.221 30.922 28.738 -0.061 0.000 1.247 14 Q HN 0.522 nan 8.270 nan 0.000 0.455 15 P HA 0.084 nan 4.420 nan 0.000 0.267 15 P C -0.961 176.129 177.300 -0.350 0.000 1.205 15 P CA -0.065 62.596 63.100 -0.732 0.000 0.765 15 P CB 0.823 31.872 31.700 -1.085 0.000 0.828 16 A N 4.577 127.244 122.820 -0.256 0.000 2.666 16 A HA 0.195 4.516 4.320 0.001 0.000 0.301 16 A C 1.389 178.909 177.584 -0.107 0.000 1.470 16 A CA -0.348 51.611 52.037 -0.130 0.000 1.159 16 A CB -1.075 17.878 19.000 -0.077 0.000 1.116 16 A HN 0.534 nan 8.150 nan 0.000 0.548 17 L N 1.391 122.583 121.223 -0.052 0.000 2.049 17 L HA -0.016 4.324 4.340 0.001 0.000 0.203 17 L C 0.712 177.653 176.870 0.118 0.000 1.074 17 L CA 0.620 55.514 54.840 0.089 0.000 0.749 17 L CB -0.822 41.335 42.059 0.164 0.000 0.907 17 L HN 0.802 nan 8.230 nan 0.000 0.439 18 E N 0.248 120.485 120.200 0.061 0.000 2.273 18 E HA -0.212 4.138 4.350 0.001 0.000 0.177 18 E C 0.454 177.092 176.600 0.064 0.000 1.511 18 E CA 0.220 56.651 56.400 0.050 0.000 0.675 18 E CB -2.013 27.709 29.700 0.036 0.000 1.094 18 E HN 0.603 nan 8.360 nan 0.000 0.348 19 G N 1.429 110.263 108.800 0.057 0.000 4.716 19 G HA2 0.202 4.162 3.960 0.001 0.000 0.282 19 G HA3 0.202 4.162 3.960 0.001 0.000 0.282 19 G C 0.170 175.097 174.900 0.045 0.000 1.173 19 G CA -0.685 44.446 45.100 0.051 0.000 0.913 19 G HN 0.094 nan 8.290 nan 0.000 0.566 20 R N -0.490 120.052 120.500 0.070 0.000 2.827 20 R HA 0.370 4.711 4.340 0.001 0.000 0.269 20 R C 1.028 177.221 176.300 -0.178 0.000 1.048 20 R CA 0.716 56.780 56.100 -0.061 0.000 1.173 20 R CB 0.595 30.837 30.300 -0.097 0.000 1.070 20 R HN 0.172 nan 8.270 nan 0.000 0.498 21 T N -1.484 112.868 114.554 -0.335 0.000 2.959 21 T HA 0.098 4.448 4.350 0.001 0.000 0.254 21 T C 0.283 174.663 174.700 -0.534 0.000 1.003 21 T CA -0.130 61.789 62.100 -0.302 0.000 0.950 21 T CB 0.640 69.425 68.868 -0.139 0.000 1.090 21 T HN 0.340 nan 8.240 nan 0.000 0.503 22 S N 0.567 115.828 115.700 -0.732 0.000 2.568 22 S HA 0.787 5.258 4.470 0.001 0.000 0.293 22 S C -1.991 172.088 174.600 -0.869 0.000 1.089 22 S CA -0.749 57.081 58.200 -0.616 0.000 0.945 22 S CB 0.739 63.784 63.200 -0.257 0.000 1.077 22 S HN 0.227 nan 8.310 nan 0.000 0.485 23 F N 3.119 123.122 119.950 0.088 0.000 2.557 23 F HA 0.478 5.006 4.527 0.001 0.000 0.316 23 F C -2.290 173.489 175.800 -0.035 0.000 1.141 23 F CA -1.919 56.133 58.000 0.087 0.000 0.922 23 F CB 1.703 40.874 39.000 0.285 0.000 1.194 23 F HN 0.303 nan 8.300 nan 0.000 0.443 24 P HA 0.033 nan 4.420 nan 0.000 0.272 24 P C -0.205 177.088 177.300 -0.012 0.000 1.240 24 P CA -0.276 62.842 63.100 0.030 0.000 0.791 24 P CB 0.947 32.669 31.700 0.037 0.000 0.978 25 E N 0.457 120.623 120.200 -0.056 0.000 2.438 25 E HA -0.123 4.228 4.350 0.001 0.000 0.261 25 E C 0.062 176.640 176.600 -0.036 0.000 1.103 25 E CA 0.387 56.736 56.400 -0.085 0.000 0.959 25 E CB -0.061 29.597 29.700 -0.070 0.000 0.958 25 E HN 0.417 nan 8.360 nan 0.000 0.447 26 D N 0.467 120.845 120.400 -0.036 0.000 2.946 26 D HA -0.148 4.492 4.640 0.001 0.000 0.202 26 D C -0.512 175.814 176.300 0.044 0.000 1.068 26 D CA 1.178 55.181 54.000 0.005 0.000 1.011 26 D CB -1.564 39.240 40.800 0.007 0.000 1.105 26 D HN 0.379 nan 8.370 nan 0.000 0.425 27 T N 1.581 116.173 114.554 0.064 0.000 2.751 27 T HA 0.340 4.691 4.350 0.001 0.000 0.290 27 T C 0.542 175.377 174.700 0.226 0.000 0.919 27 T CA -0.181 62.010 62.100 0.151 0.000 1.136 27 T CB 1.355 70.368 68.868 0.242 0.000 0.875 27 T HN -0.104 nan 8.240 nan 0.000 0.532 28 V N 6.524 126.519 119.914 0.134 0.000 2.383 28 V HA 0.390 4.511 4.120 0.001 0.000 0.275 28 V C 0.285 176.386 176.094 0.011 0.000 1.036 28 V CA -0.575 61.783 62.300 0.097 0.000 0.889 28 V CB 0.883 32.733 31.823 0.046 0.000 0.985 28 V HN 0.755 nan 8.190 nan 0.000 0.459 29 I N 4.076 124.601 120.570 -0.076 0.000 2.404 29 I HA 0.370 4.540 4.170 0.001 0.000 0.293 29 I C 0.313 176.356 176.117 -0.122 0.000 0.992 29 I CA -0.014 61.152 61.300 -0.224 0.000 1.149 29 I CB 2.075 39.725 38.000 -0.582 0.000 1.315 29 I HN 0.517 nan 8.210 nan 0.000 0.446 30 T N 5.423 119.917 114.554 -0.100 0.000 2.795 30 T HA 0.415 4.766 4.350 0.001 0.000 0.282 30 T C -0.594 174.107 174.700 0.002 0.000 0.980 30 T CA -0.243 61.841 62.100 -0.026 0.000 1.012 30 T CB 0.409 69.258 68.868 -0.032 0.000 0.936 30 T HN 0.184 nan 8.240 nan 0.000 0.457 31 Y N 2.051 122.272 120.300 -0.131 0.000 2.299 31 Y HA 0.390 4.941 4.550 0.001 0.000 0.326 31 Y C 1.088 177.083 175.900 0.158 0.000 1.164 31 Y CA -0.695 57.416 58.100 0.019 0.000 1.234 31 Y CB 1.045 39.585 38.460 0.134 0.000 1.219 31 Y HN 0.230 nan 8.280 nan 0.000 0.497 32 K N 2.719 123.271 120.400 0.254 0.000 2.345 32 K HA 0.382 4.703 4.320 0.001 0.000 0.255 32 K C -1.108 175.582 176.600 0.149 0.000 0.934 32 K CA -0.704 55.703 56.287 0.200 0.000 0.801 32 K CB 1.758 34.313 32.500 0.092 0.000 1.137 32 K HN 0.645 nan 8.250 nan 0.000 0.424 33 c N 2.278 120.949 118.600 0.120 0.000 2.676 33 c HA 0.059 4.630 4.570 0.001 0.000 0.416 33 c C 0.974 175.086 174.090 0.037 0.000 1.299 33 c CA -0.383 55.936 56.329 -0.017 0.000 2.048 33 c CB -0.593 41.920 42.510 0.004 0.000 2.713 33 c HN 0.704 nan 8.230 nan 0.000 0.624 34 E N 0.617 120.807 120.200 -0.016 0.000 2.371 34 E HA 0.137 4.487 4.350 0.001 0.000 0.257 34 E C 0.062 176.797 176.600 0.224 0.000 1.134 34 E CA -0.348 56.090 56.400 0.064 0.000 0.919 34 E CB 0.479 30.170 29.700 -0.015 0.000 1.025 34 E HN 0.634 nan 8.360 nan 0.000 0.438 35 E N 0.419 120.719 120.200 0.167 0.000 2.653 35 E HA -0.166 4.185 4.350 0.001 0.000 0.264 35 E C -0.384 176.324 176.600 0.180 0.000 0.949 35 E CA 0.801 57.289 56.400 0.147 0.000 0.953 35 E CB 0.196 29.951 29.700 0.092 0.000 0.925 35 E HN 0.549 nan 8.360 nan 0.000 0.475 36 S N 0.688 116.421 115.700 0.054 0.000 3.171 36 S HA -0.215 4.256 4.470 0.001 0.000 0.279 36 S C -0.755 173.622 174.600 -0.372 0.000 1.294 36 S CA 0.909 59.026 58.200 -0.139 0.000 1.077 36 S CB -1.224 61.859 63.200 -0.195 0.000 1.298 36 S HN 0.504 nan 8.310 nan 0.000 0.666 37 F N -0.051 119.899 119.950 0.000 0.000 2.578 37 F HA 0.691 5.218 4.527 0.001 0.000 0.311 37 F C -0.011 175.810 175.800 0.034 0.000 1.094 37 F CA -0.783 57.215 58.000 -0.004 0.000 0.923 37 F CB 1.949 40.919 39.000 -0.050 0.000 1.230 37 F HN -0.076 nan 8.300 nan 0.000 0.450 38 V N 2.707 122.779 119.914 0.264 0.000 2.789 38 V HA 0.349 4.469 4.120 0.001 0.000 0.311 38 V C -0.605 175.631 176.094 0.236 0.000 1.073 38 V CA -1.406 61.049 62.300 0.259 0.000 0.921 38 V CB 2.126 34.136 31.823 0.312 0.000 1.009 38 V HN 0.676 nan 8.190 nan 0.000 0.426 39 K N 4.770 125.260 120.400 0.150 0.000 2.451 39 K HA 0.244 4.564 4.320 0.001 0.000 0.280 39 K C -0.450 176.061 176.600 -0.149 0.000 1.020 39 K CA 0.028 56.388 56.287 0.120 0.000 1.008 39 K CB 0.560 33.217 32.500 0.261 0.000 0.917 39 K HN 0.633 nan 8.250 nan 0.000 0.478 40 I N 5.512 125.968 120.570 -0.190 0.000 2.505 40 I HA 0.047 4.218 4.170 0.001 0.000 0.287 40 I C -1.884 174.033 176.117 -0.334 0.000 1.104 40 I CA -2.176 58.824 61.300 -0.501 0.000 1.387 40 I CB 0.391 38.262 38.000 -0.215 0.000 1.404 40 I HN 0.438 nan 8.210 nan 0.000 0.528 41 P HA -0.033 nan 4.420 nan 0.000 0.263 41 P C 0.894 178.112 177.300 -0.136 0.000 1.175 41 P CA 0.753 63.718 63.100 -0.226 0.000 0.761 41 P CB 0.508 32.087 31.700 -0.202 0.000 0.794 42 G N 1.327 110.070 108.800 -0.094 0.000 2.179 42 G HA2 -0.234 3.726 3.960 0.001 0.000 0.260 42 G HA3 -0.234 3.726 3.960 0.001 0.000 0.260 42 G C 0.058 174.917 174.900 -0.068 0.000 0.977 42 G CA -0.223 44.834 45.100 -0.071 0.000 0.641 42 G HN 0.565 nan 8.290 nan 0.000 0.533 43 E N 0.189 120.348 120.200 -0.068 0.000 2.248 43 E HA 0.409 4.760 4.350 0.001 0.000 0.272 43 E C 0.110 176.634 176.600 -0.127 0.000 1.008 43 E CA -0.822 55.544 56.400 -0.057 0.000 0.856 43 E CB 1.110 30.818 29.700 0.012 0.000 1.120 43 E HN 0.188 nan 8.360 nan 0.000 0.397 44 K N 2.078 122.384 120.400 -0.157 0.000 2.436 44 K HA -0.058 4.262 4.320 0.001 0.000 0.282 44 K C 0.095 176.362 176.600 -0.555 0.000 1.044 44 K CA 0.309 56.439 56.287 -0.261 0.000 1.028 44 K CB 0.270 32.650 32.500 -0.201 0.000 0.919 44 K HN 0.419 nan 8.250 nan 0.000 0.474 45 D N 0.820 120.812 120.400 -0.680 0.000 2.479 45 D HA 0.021 4.662 4.640 0.001 0.000 0.218 45 D C -0.612 175.282 176.300 -0.678 0.000 1.177 45 D CA -0.340 52.905 54.000 -1.258 0.000 0.830 45 D CB 0.311 40.544 40.800 -0.945 0.000 1.014 45 D HN 0.252 nan 8.370 nan 0.000 0.503 46 S N -0.865 114.579 115.700 -0.427 0.000 2.607 46 S HA 0.760 5.230 4.470 0.001 0.000 0.273 46 S C -0.360 174.142 174.600 -0.165 0.000 1.148 46 S CA -0.572 57.509 58.200 -0.198 0.000 0.833 46 S CB 2.021 65.150 63.200 -0.118 0.000 1.130 46 S HN 0.325 nan 8.310 nan 0.000 0.470 47 V N -1.435 118.441 119.914 -0.065 0.000 3.155 47 V HA 0.922 5.043 4.120 0.001 0.000 0.313 47 V C -0.754 175.435 176.094 0.159 0.000 1.162 47 V CA -1.013 61.295 62.300 0.014 0.000 1.048 47 V CB 1.503 33.315 31.823 -0.018 0.000 1.092 47 V HN 1.196 nan 8.190 nan 0.000 0.447 48 I N 0.420 121.202 120.570 0.353 0.000 2.752 48 I HA 0.552 4.722 4.170 0.001 0.000 0.295 48 I C -0.667 175.645 176.117 0.326 0.000 1.219 48 I CA -0.476 61.047 61.300 0.371 0.000 1.030 48 I CB 1.724 39.811 38.000 0.145 0.000 1.259 48 I HN 1.121 nan 8.210 nan 0.000 0.423 49 c N 8.491 127.074 118.600 -0.028 0.000 2.619 49 c HA 0.406 4.976 4.570 0.001 0.000 0.389 49 c C 0.131 174.079 174.090 -0.237 0.000 1.314 49 c CA -0.399 55.586 56.329 -0.573 0.000 1.678 49 c CB -1.399 40.667 42.510 -0.740 0.000 2.398 49 c HN 0.584 nan 8.230 nan 0.000 0.582 50 L N 4.686 125.793 121.223 -0.193 0.000 2.440 50 L HA 0.481 4.822 4.340 0.001 0.000 0.262 50 L C 0.582 177.383 176.870 -0.114 0.000 1.072 50 L CA -0.302 54.477 54.840 -0.101 0.000 0.798 50 L CB 0.257 42.287 42.059 -0.049 0.000 1.307 50 L HN 0.605 nan 8.230 nan 0.000 0.475 51 K N -0.109 120.248 120.400 -0.072 0.000 2.401 51 K HA 0.350 4.671 4.320 0.001 0.000 0.278 51 K C 0.503 177.064 176.600 -0.064 0.000 1.018 51 K CA 0.941 57.189 56.287 -0.064 0.000 0.981 51 K CB 0.135 32.610 32.500 -0.042 0.000 0.933 51 K HN 0.793 nan 8.250 nan 0.000 0.477 52 G N 2.153 110.913 108.800 -0.067 0.000 2.131 52 G HA2 -0.275 3.686 3.960 0.001 0.000 0.201 52 G HA3 -0.275 3.686 3.960 0.001 0.000 0.201 52 G C 0.099 174.952 174.900 -0.078 0.000 1.000 52 G CA 0.208 45.273 45.100 -0.057 0.000 0.680 52 G HN 0.838 nan 8.290 nan 0.000 0.514 53 S N -1.842 113.786 115.700 -0.121 0.000 3.559 53 S HA -0.266 4.204 4.470 0.001 0.000 0.369 53 S C 0.292 174.778 174.600 -0.190 0.000 0.987 53 S CA 2.201 60.296 58.200 -0.174 0.000 1.187 53 S CB -0.892 62.242 63.200 -0.109 0.000 0.914 53 S HN 1.576 nan 8.310 nan 0.000 0.480 54 Q N 0.237 119.919 119.800 -0.197 0.000 2.330 54 Q HA 0.580 4.921 4.340 0.001 0.000 0.269 54 Q C -0.753 175.169 176.000 -0.130 0.000 1.022 54 Q CA -0.717 55.019 55.803 -0.111 0.000 0.796 54 Q CB 0.892 29.608 28.738 -0.037 0.000 1.271 54 Q HN 0.586 nan 8.270 nan 0.000 0.450 55 W N 2.577 123.892 121.300 0.025 0.000 2.218 55 W HA 0.230 4.890 4.660 0.001 0.000 0.326 55 W C 0.879 177.396 176.519 -0.003 0.000 1.276 55 W CA -0.491 56.862 57.345 0.013 0.000 1.210 55 W CB 0.986 30.461 29.460 0.025 0.000 1.143 55 W HN 0.665 nan 8.180 nan 0.000 0.563 56 S N 0.910 116.781 115.700 0.285 0.000 2.589 56 S HA -0.073 4.397 4.470 0.001 0.000 0.256 56 S C -0.290 174.369 174.600 0.098 0.000 1.383 56 S CA -0.525 57.756 58.200 0.136 0.000 0.983 56 S CB 0.538 63.795 63.200 0.095 0.000 0.908 56 S HN 0.502 nan 8.310 nan 0.000 0.572 57 D N -0.504 119.915 120.400 0.033 0.000 2.264 57 D HA 0.633 5.274 4.640 0.001 0.000 0.249 57 D C -0.503 175.759 176.300 -0.063 0.000 1.070 57 D CA -0.317 53.681 54.000 -0.003 0.000 0.912 57 D CB 0.608 41.404 40.800 -0.006 0.000 1.193 57 D HN 0.564 nan 8.370 nan 0.000 0.427 58 I N 1.311 121.821 120.570 -0.099 0.000 2.842 58 I HA 0.330 4.500 4.170 0.001 0.000 0.297 58 I C -1.406 174.632 176.117 -0.132 0.000 1.380 58 I CA -0.440 60.755 61.300 -0.176 0.000 1.018 58 I CB 1.854 39.639 38.000 -0.359 0.000 1.311 58 I HN 0.433 nan 8.210 nan 0.000 0.439 59 E N 3.001 123.148 120.200 -0.088 0.000 2.445 59 E HA 0.356 4.706 4.350 0.001 0.000 0.273 59 E C -1.351 175.281 176.600 0.053 0.000 0.961 59 E CA -0.758 55.624 56.400 -0.030 0.000 0.807 59 E CB 1.790 31.479 29.700 -0.019 0.000 1.362 59 E HN 0.489 nan 8.360 nan 0.000 0.453 60 E N 0.828 121.042 120.200 0.022 0.000 2.694 60 E HA -0.065 4.286 4.350 0.001 0.000 0.250 60 E C -0.240 176.403 176.600 0.070 0.000 0.963 60 E CA 0.693 57.089 56.400 -0.008 0.000 0.949 60 E CB 0.116 29.781 29.700 -0.059 0.000 0.911 60 E HN 0.327 nan 8.360 nan 0.000 0.500 61 F N 0.304 120.203 119.950 -0.086 0.000 2.798 61 F HA 0.368 4.895 4.527 0.001 0.000 0.328 61 F C -0.215 175.567 175.800 -0.030 0.000 1.098 61 F CA -0.906 57.050 58.000 -0.073 0.000 1.172 61 F CB -0.135 38.803 39.000 -0.102 0.000 1.072 61 F HN 0.148 nan 8.300 nan 0.000 0.555 62 c N 1.749 120.051 118.600 -0.497 0.000 2.376 62 c HA 0.672 5.242 4.570 0.001 0.000 0.335 62 c C -0.111 174.046 174.090 0.112 0.000 1.229 62 c CA -0.506 55.666 56.329 -0.262 0.000 1.867 62 c CB 0.761 42.994 42.510 -0.461 0.000 2.319 62 c HN 0.494 nan 8.230 nan 0.000 0.515 63 N N 0.511 119.389 118.700 0.297 0.000 2.262 63 N HA 0.426 5.167 4.740 0.001 0.000 0.295 63 N C -0.865 174.738 175.510 0.156 0.000 1.161 63 N CA -0.693 52.553 53.050 0.328 0.000 0.767 63 N CB 1.322 39.996 38.487 0.312 0.000 1.499 63 N HN 0.551 nan 8.380 nan 0.000 0.476 64 R N 0.533 120.884 120.500 -0.248 0.000 2.570 64 R HA 0.327 4.668 4.340 0.001 0.000 0.277 64 R C -0.077 176.036 176.300 -0.310 0.000 1.039 64 R CA 0.046 55.772 56.100 -0.625 0.000 1.065 64 R CB 0.357 30.284 30.300 -0.622 0.000 0.964 64 R HN 0.544 nan 8.270 nan 0.000 0.428 65 S N 1.745 117.280 115.700 -0.275 0.000 2.570 65 S HA 0.289 4.759 4.470 0.001 0.000 0.270 65 S C -0.377 174.126 174.600 -0.162 0.000 1.149 65 S CA -1.001 57.080 58.200 -0.198 0.000 0.837 65 S CB 1.136 64.267 63.200 -0.115 0.000 1.124 65 S HN 0.634 nan 8.310 nan 0.000 0.465 66 c N 2.774 121.252 118.600 -0.204 0.000 2.656 66 c HA 0.513 5.083 4.570 0.001 0.000 0.391 66 c C 0.935 175.070 174.090 0.074 0.000 1.300 66 c CA -0.299 55.846 56.329 -0.306 0.000 2.302 66 c CB -0.055 41.813 42.510 -1.070 0.000 2.655 66 c HN 0.891 nan 8.230 nan 0.000 0.656 67 E N 0.738 121.006 120.200 0.112 0.000 2.410 67 E HA 0.130 4.481 4.350 0.001 0.000 0.255 67 E C -0.081 176.790 176.600 0.451 0.000 1.194 67 E CA -0.184 56.370 56.400 0.257 0.000 0.955 67 E CB 0.400 30.211 29.700 0.186 0.000 0.988 67 E HN 0.427 nan 8.360 nan 0.000 0.461 68 V N 3.792 123.919 119.914 0.355 0.000 2.694 68 V HA -0.038 4.083 4.120 0.001 0.000 0.306 68 V C -1.850 174.272 176.094 0.047 0.000 1.054 68 V CA -0.765 61.702 62.300 0.278 0.000 1.161 68 V CB 0.199 32.160 31.823 0.229 0.000 0.916 68 V HN 0.592 nan 8.190 nan 0.000 0.490 69 P HA -0.018 nan 4.420 nan 0.000 0.269 69 P C -0.086 177.012 177.300 -0.338 0.000 1.200 69 P CA 0.244 62.819 63.100 -0.876 0.000 0.779 69 P CB 0.085 31.192 31.700 -0.988 0.000 0.841 70 T N 0.920 115.287 114.554 -0.311 0.000 2.834 70 T HA 0.120 4.471 4.350 0.001 0.000 0.298 70 T C 0.373 175.033 174.700 -0.067 0.000 0.966 70 T CA -0.728 61.307 62.100 -0.109 0.000 1.141 70 T CB 0.184 69.000 68.868 -0.087 0.000 0.905 70 T HN 0.201 nan 8.240 nan 0.000 0.535 71 R N 3.200 123.678 120.500 -0.037 0.000 2.401 71 R HA 0.323 4.663 4.340 0.001 0.000 0.299 71 R C -0.529 175.723 176.300 -0.080 0.000 1.064 71 R CA -0.180 55.905 56.100 -0.025 0.000 1.000 71 R CB -0.015 30.280 30.300 -0.009 0.000 0.973 71 R HN 0.698 nan 8.270 nan 0.000 0.438 72 L N 3.158 124.309 121.223 -0.121 0.000 2.333 72 L HA 0.357 4.697 4.340 0.001 0.000 0.269 72 L C 1.383 178.136 176.870 -0.196 0.000 1.010 72 L CA -0.903 53.814 54.840 -0.206 0.000 0.818 72 L CB 1.575 43.417 42.059 -0.362 0.000 1.306 72 L HN 0.519 nan 8.230 nan 0.000 0.430 73 N N 0.280 118.850 118.700 -0.218 0.000 2.250 73 N HA -0.107 4.633 4.740 0.001 0.000 0.181 73 N C 1.626 176.804 175.510 -0.552 0.000 1.017 73 N CA 1.469 54.388 53.050 -0.219 0.000 0.866 73 N CB 0.162 38.598 38.487 -0.086 0.000 0.985 73 N HN 0.759 nan 8.380 nan 0.000 0.429 74 S N -0.182 115.062 115.700 -0.759 0.000 2.414 74 S HA 0.272 4.742 4.470 0.001 0.000 0.227 74 S C 0.899 175.042 174.600 -0.760 0.000 1.022 74 S CA 0.100 57.493 58.200 -1.344 0.000 0.958 74 S CB 0.270 63.008 63.200 -0.769 0.000 0.797 74 S HN 0.290 nan 8.310 nan 0.000 0.493 75 A N 1.339 123.913 122.820 -0.409 0.000 2.498 75 A HA 0.758 5.078 4.320 0.001 0.000 0.298 75 A C -0.312 177.319 177.584 0.078 0.000 1.075 75 A CA -0.578 51.413 52.037 -0.076 0.000 0.714 75 A CB 1.620 20.728 19.000 0.180 0.000 1.299 75 A HN 0.519 nan 8.150 nan 0.000 0.407 76 S N 0.929 116.747 115.700 0.196 0.000 2.568 76 S HA 0.730 5.200 4.470 0.001 0.000 0.302 76 S C -0.491 174.233 174.600 0.207 0.000 1.082 76 S CA -0.703 57.617 58.200 0.200 0.000 1.009 76 S CB 1.086 64.331 63.200 0.075 0.000 1.069 76 S HN 0.746 nan 8.310 nan 0.000 0.500 77 L N 1.775 123.003 121.223 0.008 0.000 2.461 77 L HA 0.412 4.752 4.340 0.001 0.000 0.272 77 L C 0.369 177.187 176.870 -0.087 0.000 1.197 77 L CA 0.680 55.349 54.840 -0.285 0.000 0.836 77 L CB 0.109 41.994 42.059 -0.289 0.000 1.105 77 L HN 0.804 nan 8.230 nan 0.000 0.477 78 K N 1.929 122.302 120.400 -0.044 0.000 2.123 78 K HA 0.374 4.694 4.320 0.001 0.000 0.248 78 K C -0.577 176.025 176.600 0.004 0.000 0.969 78 K CA -0.701 55.599 56.287 0.023 0.000 0.882 78 K CB 1.032 33.565 32.500 0.056 0.000 1.080 78 K HN 0.545 nan 8.250 nan 0.000 0.441 79 Q N 2.050 121.800 119.800 -0.082 0.000 2.392 79 Q HA 0.067 4.408 4.340 0.001 0.000 0.262 79 Q C -1.782 173.963 176.000 -0.425 0.000 1.003 79 Q CA -1.434 54.262 55.803 -0.179 0.000 0.888 79 Q CB 0.304 28.972 28.738 -0.116 0.000 1.260 79 Q HN 0.380 nan 8.270 nan 0.000 0.435 80 P HA -0.047 nan 4.420 nan 0.000 0.257 80 P C 0.285 177.471 177.300 -0.190 0.000 1.241 80 P CA 0.539 63.458 63.100 -0.301 0.000 0.816 80 P CB 0.123 31.679 31.700 -0.240 0.000 1.150 81 Y N 0.193 120.505 120.300 0.021 0.000 2.219 81 Y HA -0.218 4.332 4.550 0.001 0.000 0.283 81 Y C 2.309 178.242 175.900 0.055 0.000 1.191 81 Y CA 0.303 58.448 58.100 0.074 0.000 1.199 81 Y CB -1.486 36.939 38.460 -0.058 0.000 0.972 81 Y HN -0.081 nan 8.280 nan 0.000 0.527 82 I N 0.324 120.953 120.570 0.098 0.000 2.657 82 I HA -0.250 3.920 4.170 0.001 0.000 0.261 82 I C 1.715 177.874 176.117 0.071 0.000 1.212 82 I CA 2.054 63.387 61.300 0.054 0.000 1.453 82 I CB -0.138 37.869 38.000 0.011 0.000 1.092 82 I HN 0.384 nan 8.210 nan 0.000 0.452 83 T N -3.998 110.602 114.554 0.075 0.000 3.111 83 T HA 0.268 4.619 4.350 0.001 0.000 0.284 83 T C 0.579 175.322 174.700 0.072 0.000 0.983 83 T CA -0.430 61.709 62.100 0.064 0.000 0.900 83 T CB -0.092 68.791 68.868 0.024 0.000 1.132 83 T HN 0.164 nan 8.240 nan 0.000 0.531 84 Q N 1.900 121.771 119.800 0.118 0.000 2.312 84 Q HA 0.466 4.806 4.340 0.001 0.000 0.236 84 Q C 0.706 176.668 176.000 -0.062 0.000 0.965 84 Q CA 0.037 55.839 55.803 -0.000 0.000 0.894 84 Q CB 0.787 29.515 28.738 -0.016 0.000 1.225 84 Q HN 0.705 nan 8.270 nan 0.000 0.478 85 N N -0.988 117.533 118.700 -0.298 0.000 2.075 85 N HA -0.013 4.727 4.740 0.001 0.000 0.226 85 N C -0.837 174.449 175.510 -0.372 0.000 1.343 85 N CA -0.329 52.615 53.050 -0.176 0.000 0.881 85 N CB 0.321 38.830 38.487 0.038 0.000 1.100 85 N HN 0.451 nan 8.380 nan 0.000 0.495 86 Y N 1.382 121.288 120.300 -0.657 0.000 2.594 86 Y HA 0.417 4.968 4.550 0.001 0.000 0.342 86 Y C -1.218 174.358 175.900 -0.540 0.000 1.010 86 Y CA -1.036 56.813 58.100 -0.418 0.000 1.270 86 Y CB 0.071 38.409 38.460 -0.204 0.000 1.125 86 Y HN -0.051 nan 8.280 nan 0.000 0.513 87 F N 8.128 127.922 119.950 -0.260 0.000 2.449 87 F HA 0.351 4.878 4.527 0.001 0.000 0.329 87 F C -2.218 173.304 175.800 -0.463 0.000 1.245 87 F CA -2.498 55.351 58.000 -0.252 0.000 1.193 87 F CB 0.364 39.389 39.000 0.042 0.000 1.425 87 F HN 0.397 nan 8.300 nan 0.000 0.544 88 P HA -0.021 nan 4.420 nan 0.000 0.269 88 P C 0.177 177.325 177.300 -0.253 0.000 1.215 88 P CA 0.050 62.891 63.100 -0.431 0.000 0.780 88 P CB 1.372 32.806 31.700 -0.443 0.000 0.898 89 V N 2.158 121.939 119.914 -0.222 0.000 2.584 89 V HA 0.169 4.289 4.120 0.001 0.000 0.303 89 V C 1.835 177.850 176.094 -0.133 0.000 1.035 89 V CA 2.273 64.456 62.300 -0.195 0.000 1.172 89 V CB -0.719 31.006 31.823 -0.163 0.000 0.896 89 V HN 1.110 nan 8.190 nan 0.000 0.486 90 G N 3.664 112.390 108.800 -0.123 0.000 2.231 90 G HA2 -0.206 3.754 3.960 0.001 0.000 0.206 90 G HA3 -0.206 3.754 3.960 0.001 0.000 0.206 90 G C 0.315 175.202 174.900 -0.021 0.000 0.996 90 G CA -0.055 45.009 45.100 -0.060 0.000 0.645 90 G HN 0.737 nan 8.290 nan 0.000 0.498 91 T N 1.351 115.892 114.554 -0.022 0.000 2.902 91 T HA 0.441 4.791 4.350 0.001 0.000 0.301 91 T C 0.132 174.920 174.700 0.147 0.000 1.012 91 T CA 0.426 62.582 62.100 0.094 0.000 1.151 91 T CB 2.147 71.137 68.868 0.203 0.000 0.946 91 T HN 0.509 nan 8.240 nan 0.000 0.542 92 V N 5.129 125.113 119.914 0.117 0.000 2.444 92 V HA 0.470 4.591 4.120 0.001 0.000 0.294 92 V C 0.145 176.109 176.094 -0.216 0.000 1.022 92 V CA -0.772 61.548 62.300 0.033 0.000 0.850 92 V CB 1.640 33.468 31.823 0.009 0.000 0.992 92 V HN 0.817 nan 8.190 nan 0.000 0.426 93 V N 2.191 121.840 119.914 -0.442 0.000 2.850 93 V HA 0.770 4.891 4.120 0.001 0.000 0.315 93 V C -0.413 175.191 176.094 -0.816 0.000 1.064 93 V CA -0.723 60.868 62.300 -1.182 0.000 0.979 93 V CB 1.941 33.055 31.823 -1.182 0.000 1.039 93 V HN 0.904 nan 8.190 nan 0.000 0.452 94 E N 0.844 120.529 120.200 -0.859 0.000 2.222 94 E HA 0.555 4.906 4.350 0.001 0.000 0.267 94 E C -1.901 174.489 176.600 -0.349 0.000 0.884 94 E CA -0.698 55.489 56.400 -0.355 0.000 0.764 94 E CB 1.975 31.624 29.700 -0.084 0.000 1.169 94 E HN 0.746 nan 8.360 nan 0.000 0.413 95 Y N 1.127 121.272 120.300 -0.258 0.000 2.534 95 Y HA 0.291 4.841 4.550 0.001 0.000 0.329 95 Y C 0.026 175.883 175.900 -0.071 0.000 1.154 95 Y CA -0.599 57.423 58.100 -0.129 0.000 1.192 95 Y CB 1.583 40.020 38.460 -0.038 0.000 1.275 95 Y HN 0.446 nan 8.280 nan 0.000 0.491 96 E N 0.083 120.397 120.200 0.189 0.000 2.234 96 E HA 0.448 4.798 4.350 0.001 0.000 0.266 96 E C -1.368 175.324 176.600 0.152 0.000 0.877 96 E CA -0.866 55.610 56.400 0.127 0.000 0.758 96 E CB 1.213 30.954 29.700 0.068 0.000 1.170 96 E HN 0.483 nan 8.360 nan 0.000 0.415 97 c N 3.111 121.799 118.600 0.147 0.000 2.502 97 c HA 0.026 4.596 4.570 0.001 0.000 0.404 97 c C 1.252 175.377 174.090 0.059 0.000 1.409 97 c CA 0.074 56.470 56.329 0.112 0.000 1.648 97 c CB -0.902 41.685 42.510 0.129 0.000 2.571 97 c HN 0.735 nan 8.230 nan 0.000 0.601 98 R N 3.392 123.887 120.500 -0.007 0.000 2.745 98 R HA 0.385 4.725 4.340 0.001 0.000 0.251 98 R C -2.308 174.038 176.300 0.077 0.000 1.257 98 R CA -0.586 55.514 56.100 0.001 0.000 1.102 98 R CB 0.090 30.332 30.300 -0.097 0.000 1.151 98 R HN 0.525 nan 8.270 nan 0.000 0.571 99 P HA 0.227 nan 4.420 nan 0.000 0.307 99 P C -1.432 175.733 177.300 -0.225 0.000 1.417 99 P CA -0.537 62.523 63.100 -0.066 0.000 0.973 99 P CB 1.931 33.589 31.700 -0.070 0.000 1.048 100 G N 3.099 111.471 108.800 -0.712 0.000 2.603 100 G HA2 0.552 4.512 3.960 0.001 0.000 0.324 100 G HA3 0.552 4.512 3.960 0.001 0.000 0.324 100 G C -1.350 173.257 174.900 -0.490 0.000 1.178 100 G CA -0.256 44.531 45.100 -0.521 0.000 1.023 100 G HN 0.325 nan 8.290 nan 0.000 0.482 101 Y N 0.718 120.888 120.300 -0.216 0.000 2.602 101 Y HA 0.695 5.245 4.550 0.001 0.000 0.342 101 Y C 0.576 176.433 175.900 -0.073 0.000 1.029 101 Y CA -1.199 56.830 58.100 -0.119 0.000 1.080 101 Y CB 2.465 40.874 38.460 -0.085 0.000 1.284 101 Y HN 0.589 nan 8.280 nan 0.000 0.485 102 R N 0.964 121.528 120.500 0.108 0.000 2.686 102 R HA 0.600 4.941 4.340 0.001 0.000 0.283 102 R C -1.090 175.265 176.300 0.093 0.000 0.978 102 R CA -1.215 54.925 56.100 0.067 0.000 0.897 102 R CB 1.565 31.874 30.300 0.015 0.000 1.192 102 R HN 0.443 nan 8.270 nan 0.000 0.457 103 R N 1.477 122.033 120.500 0.094 0.000 2.570 103 R HA 0.003 4.344 4.340 0.001 0.000 0.277 103 R C -0.408 175.948 176.300 0.093 0.000 1.039 103 R CA -0.016 56.155 56.100 0.119 0.000 1.065 103 R CB 0.731 31.091 30.300 0.100 0.000 0.964 103 R HN 0.658 nan 8.270 nan 0.000 0.428 104 E N 4.882 125.151 120.200 0.115 0.000 2.014 104 E HA 0.231 4.582 4.350 0.001 0.000 0.275 104 E C -1.789 174.858 176.600 0.078 0.000 0.997 104 E CA -2.286 54.164 56.400 0.082 0.000 0.804 104 E CB 1.093 30.840 29.700 0.078 0.000 1.090 104 E HN 0.200 nan 8.360 nan 0.000 0.401 105 P HA -0.185 nan 4.420 nan 0.000 0.218 105 P C 0.587 177.909 177.300 0.037 0.000 1.146 105 P CA 1.271 64.395 63.100 0.039 0.000 0.820 105 P CB 0.163 31.880 31.700 0.028 0.000 0.778 106 S N -2.280 113.444 115.700 0.040 0.000 2.603 106 S HA 0.107 4.577 4.470 0.001 0.000 0.220 106 S C 0.685 175.311 174.600 0.043 0.000 0.967 106 S CA 0.222 58.442 58.200 0.035 0.000 0.920 106 S CB -0.586 62.632 63.200 0.029 0.000 0.773 106 S HN 0.044 nan 8.310 nan 0.000 0.529 107 L N 0.219 121.480 121.223 0.064 0.000 2.371 107 L HA 0.530 4.871 4.340 0.001 0.000 0.262 107 L C -0.159 176.750 176.870 0.065 0.000 1.006 107 L CA -0.717 54.172 54.840 0.083 0.000 0.818 107 L CB 2.065 44.204 42.059 0.133 0.000 1.354 107 L HN -0.085 nan 8.230 nan 0.000 0.415 108 S N 1.821 117.537 115.700 0.026 0.000 2.523 108 S HA 0.330 4.801 4.470 0.001 0.000 0.275 108 S C -1.900 172.531 174.600 -0.282 0.000 1.281 108 S CA -1.066 57.088 58.200 -0.077 0.000 1.050 108 S CB 0.816 63.981 63.200 -0.059 0.000 0.937 108 S HN 0.397 nan 8.310 nan 0.000 0.492 109 P HA 0.223 nan 4.420 nan 0.000 0.249 109 P C -0.741 176.100 177.300 -0.765 0.000 1.544 109 P CA -0.033 62.251 63.100 -1.361 0.000 0.932 109 P CB -0.055 31.185 31.700 -0.766 0.000 1.524 110 K N 0.102 120.260 120.400 -0.404 0.000 2.267 110 K HA 0.661 4.982 4.320 0.001 0.000 0.246 110 K C -0.456 176.091 176.600 -0.088 0.000 0.954 110 K CA -0.810 55.353 56.287 -0.206 0.000 0.824 110 K CB 2.190 34.601 32.500 -0.149 0.000 1.167 110 K HN -0.030 nan 8.250 nan 0.000 0.431 111 L N 0.956 122.148 121.223 -0.051 0.000 2.370 111 L HA 0.526 4.867 4.340 0.001 0.000 0.266 111 L C -0.749 176.236 176.870 0.190 0.000 1.002 111 L CA -0.759 54.126 54.840 0.075 0.000 0.818 111 L CB 2.593 44.690 42.059 0.063 0.000 1.325 111 L HN 0.640 nan 8.230 nan 0.000 0.418 112 T N -0.149 114.553 114.554 0.248 0.000 2.856 112 T HA 0.175 4.526 4.350 0.001 0.000 0.283 112 T C -0.718 174.034 174.700 0.086 0.000 1.008 112 T CA -0.386 61.819 62.100 0.176 0.000 0.997 112 T CB 1.721 70.622 68.868 0.055 0.000 0.992 112 T HN 0.590 nan 8.240 nan 0.000 0.454 113 c N 5.786 124.270 118.600 -0.193 0.000 2.289 113 c HA 0.504 5.075 4.570 0.001 0.000 0.340 113 c C 0.343 174.229 174.090 -0.340 0.000 1.152 113 c CA -0.757 55.196 56.329 -0.626 0.000 1.650 113 c CB -2.487 39.513 42.510 -0.850 0.000 2.203 113 c HN 0.635 nan 8.230 nan 0.000 0.511 114 L N 5.177 126.233 121.223 -0.279 0.000 2.468 114 L HA 0.201 4.542 4.340 0.001 0.000 0.253 114 L C 1.670 178.426 176.870 -0.190 0.000 1.237 114 L CA 0.678 55.413 54.840 -0.176 0.000 0.823 114 L CB 0.200 42.186 42.059 -0.122 0.000 1.124 114 L HN 0.614 nan 8.230 nan 0.000 0.504 115 Q N 0.614 120.333 119.800 -0.135 0.000 2.226 115 Q HA -0.132 4.208 4.340 0.001 0.000 0.204 115 Q C 1.150 177.066 176.000 -0.140 0.000 0.975 115 Q CA 1.242 56.968 55.803 -0.128 0.000 0.866 115 Q CB -0.407 28.277 28.738 -0.090 0.000 0.915 115 Q HN 0.690 nan 8.270 nan 0.000 0.440 116 N N 0.672 119.293 118.700 -0.131 0.000 2.421 116 N HA -0.058 4.683 4.740 0.001 0.000 0.201 116 N C -0.104 175.311 175.510 -0.158 0.000 1.198 116 N CA 0.165 53.141 53.050 -0.122 0.000 0.838 116 N CB -0.157 38.277 38.487 -0.089 0.000 1.011 116 N HN 0.278 nan 8.380 nan 0.000 0.463 117 L N -2.289 118.803 121.223 -0.220 0.000 4.040 117 L HA -0.282 4.058 4.340 0.001 0.000 0.410 117 L C -0.321 176.368 176.870 -0.302 0.000 1.187 117 L CA 0.735 55.405 54.840 -0.282 0.000 0.956 117 L CB -1.758 40.165 42.059 -0.227 0.000 2.022 117 L HN 0.251 nan 8.230 nan 0.000 0.897 118 K N -0.624 119.613 120.400 -0.272 0.000 2.221 118 K HA 0.449 4.769 4.320 0.001 0.000 0.258 118 K C -0.513 175.935 176.600 -0.254 0.000 0.944 118 K CA -0.446 55.720 56.287 -0.202 0.000 0.823 118 K CB 1.011 33.459 32.500 -0.086 0.000 1.113 118 K HN 0.063 nan 8.250 nan 0.000 0.431 119 W N 2.425 123.685 121.300 -0.065 0.000 2.218 119 W HA 0.096 4.757 4.660 0.001 0.000 0.326 119 W C 0.552 177.040 176.519 -0.051 0.000 1.276 119 W CA -0.345 56.956 57.345 -0.073 0.000 1.210 119 W CB 0.723 30.134 29.460 -0.081 0.000 1.143 119 W HN 0.531 nan 8.180 nan 0.000 0.563 120 S N 1.275 117.104 115.700 0.214 0.000 2.563 120 S HA 0.028 4.498 4.470 0.001 0.000 0.284 120 S C 0.250 174.914 174.600 0.107 0.000 1.331 120 S CA -0.778 57.490 58.200 0.114 0.000 1.047 120 S CB 0.601 63.855 63.200 0.089 0.000 0.859 120 S HN 0.444 nan 8.310 nan 0.000 0.514 121 T N 2.545 117.136 114.554 0.061 0.000 2.866 121 T HA 0.349 4.700 4.350 0.001 0.000 0.293 121 T C 0.535 175.261 174.700 0.043 0.000 1.005 121 T CA 0.453 62.577 62.100 0.041 0.000 1.162 121 T CB -0.329 68.552 68.868 0.022 0.000 0.968 121 T HN 0.938 nan 8.240 nan 0.000 0.530 122 A N 4.366 127.198 122.820 0.020 0.000 2.327 122 A HA 0.624 4.944 4.320 0.001 0.000 0.283 122 A C 0.604 178.182 177.584 -0.010 0.000 1.127 122 A CA -0.753 51.298 52.037 0.023 0.000 0.810 122 A CB 0.345 19.313 19.000 -0.054 0.000 1.066 122 A HN 0.818 nan 8.150 nan 0.000 0.492 123 V N -0.092 119.847 119.914 0.043 0.000 3.488 123 V HA 0.598 4.718 4.120 0.001 0.000 0.291 123 V C 0.111 176.116 176.094 -0.150 0.000 1.163 123 V CA -0.578 61.719 62.300 -0.005 0.000 0.971 123 V CB 0.483 32.346 31.823 0.067 0.000 1.245 123 V HN 0.687 nan 8.190 nan 0.000 0.456 124 E N 0.648 120.778 120.200 -0.117 0.000 2.364 124 E HA 0.274 4.625 4.350 0.001 0.000 0.270 124 E C 0.531 177.041 176.600 -0.149 0.000 1.398 124 E CA -0.182 56.100 56.400 -0.196 0.000 1.721 124 E CB -0.694 28.950 29.700 -0.093 0.000 1.525 124 E HN 0.703 nan 8.360 nan 0.000 0.446 125 F N -2.178 117.748 119.950 -0.042 0.000 2.333 125 F HA -0.000 4.527 4.527 0.001 0.000 0.300 125 F C 0.515 176.308 175.800 -0.011 0.000 1.083 125 F CA -0.591 57.393 58.000 -0.027 0.000 1.395 125 F CB -0.295 38.684 39.000 -0.036 0.000 1.056 125 F HN -0.026 nan 8.300 nan 0.000 0.529 126 c N 3.129 121.584 118.600 -0.242 0.000 2.344 126 c HA 0.539 5.110 4.570 0.001 0.000 0.326 126 c C -0.007 174.093 174.090 0.016 0.000 1.201 126 c CA -1.309 54.995 56.329 -0.041 0.000 1.410 126 c CB 0.161 42.620 42.510 -0.085 0.000 2.070 126 c HN 0.485 nan 8.230 nan 0.000 0.445 127 K N 2.073 122.537 120.400 0.107 0.000 2.211 127 K HA 0.630 4.951 4.320 0.001 0.000 0.237 127 K C -0.625 176.028 176.600 0.088 0.000 1.002 127 K CA -0.668 55.689 56.287 0.117 0.000 0.885 127 K CB 1.131 33.650 32.500 0.032 0.000 1.136 127 K HN 0.378 nan 8.250 nan 0.000 0.448 128 K N 1.409 121.767 120.400 -0.070 0.000 2.412 128 K HA 0.053 4.374 4.320 0.001 0.000 0.281 128 K C -0.602 175.876 176.600 -0.202 0.000 1.027 128 K CA -0.003 56.078 56.287 -0.342 0.000 0.989 128 K CB 0.536 32.907 32.500 -0.215 0.000 0.935 128 K HN 0.356 nan 8.250 nan 0.000 0.475 129 K N 1.414 121.659 120.400 -0.258 0.000 2.412 129 K HA 0.011 4.331 4.320 0.001 0.000 0.281 129 K C 0.112 176.634 176.600 -0.131 0.000 1.027 129 K CA 0.051 56.239 56.287 -0.165 0.000 0.989 129 K CB 0.981 33.364 32.500 -0.195 0.000 0.935 129 K HN 0.363 nan 8.250 nan 0.000 0.475 130 S N 2.420 118.061 115.700 -0.099 0.000 2.545 130 S HA 0.119 4.590 4.470 0.001 0.000 0.275 130 S C 0.138 174.654 174.600 -0.139 0.000 1.299 130 S CA -0.928 57.216 58.200 -0.094 0.000 1.048 130 S CB 0.302 63.473 63.200 -0.048 0.000 0.938 130 S HN 0.620 nan 8.310 nan 0.000 0.496 131 c N 5.436 123.898 118.600 -0.231 0.000 2.639 131 c HA 0.469 5.039 4.570 0.001 0.000 0.360 131 c C -1.977 172.021 174.090 -0.153 0.000 1.351 131 c CA -1.272 54.811 56.329 -0.410 0.000 2.408 131 c CB -0.187 41.672 42.510 -1.086 0.000 2.517 131 c HN 0.694 nan 8.230 nan 0.000 0.696 132 P HA 0.085 nan 4.420 nan 0.000 0.272 132 P C -0.783 176.756 177.300 0.398 0.000 1.223 132 P CA 0.000 63.197 63.100 0.161 0.000 0.784 132 P CB 0.290 32.109 31.700 0.200 0.000 0.923 133 N N 3.308 122.156 118.700 0.247 0.000 2.414 133 N HA -0.027 4.714 4.740 0.001 0.000 0.268 133 N C -1.405 174.236 175.510 0.220 0.000 1.286 133 N CA -1.060 52.118 53.050 0.214 0.000 0.896 133 N CB -0.334 38.219 38.487 0.111 0.000 1.093 133 N HN 0.195 nan 8.380 nan 0.000 0.480 134 P HA -0.069 nan 4.420 nan 0.000 0.218 134 P C 0.662 177.921 177.300 -0.068 0.000 1.150 134 P CA 1.751 64.780 63.100 -0.117 0.000 0.841 134 P CB -0.196 31.373 31.700 -0.219 0.000 0.784 135 G N -1.138 107.656 108.800 -0.010 0.000 2.475 135 G HA2 -0.169 3.792 3.960 0.001 0.000 0.223 135 G HA3 -0.169 3.792 3.960 0.001 0.000 0.223 135 G C -1.050 173.827 174.900 -0.038 0.000 1.201 135 G CA -0.099 44.989 45.100 -0.019 0.000 0.962 135 G HN 0.452 nan 8.290 nan 0.000 0.586 136 E N -0.858 119.308 120.200 -0.056 0.000 2.331 136 E HA 0.673 5.024 4.350 0.001 0.000 0.275 136 E C -0.798 175.745 176.600 -0.094 0.000 0.895 136 E CA -0.754 55.608 56.400 -0.063 0.000 0.753 136 E CB 1.634 31.303 29.700 -0.052 0.000 1.216 136 E HN 0.584 nan 8.360 nan 0.000 0.434 137 I N 3.446 123.955 120.570 -0.100 0.000 2.355 137 I HA 0.378 4.548 4.170 0.001 0.000 0.288 137 I C -0.130 175.905 176.117 -0.138 0.000 0.999 137 I CA -1.081 60.139 61.300 -0.132 0.000 1.163 137 I CB 1.137 39.052 38.000 -0.141 0.000 1.316 137 I HN 0.285 nan 8.210 nan 0.000 0.454 138 R N 6.393 126.804 120.500 -0.148 0.000 2.473 138 R HA 0.011 4.351 4.340 0.001 0.000 0.315 138 R C 0.389 176.523 176.300 -0.276 0.000 0.972 138 R CA 0.526 56.521 56.100 -0.176 0.000 1.047 138 R CB -0.657 29.552 30.300 -0.152 0.000 0.932 138 R HN 0.668 nan 8.270 nan 0.000 0.411 139 N N 1.158 119.665 118.700 -0.322 0.000 2.747 139 N HA -0.184 4.557 4.740 0.001 0.000 0.249 139 N C -0.096 175.198 175.510 -0.360 0.000 1.107 139 N CA 1.524 54.264 53.050 -0.517 0.000 0.707 139 N CB -0.885 36.877 38.487 -1.208 0.000 1.054 139 N HN 0.768 nan 8.380 nan 0.000 0.555 140 G N -0.840 107.840 108.800 -0.201 0.000 2.866 140 G HA2 0.712 4.672 3.960 0.001 0.000 0.289 140 G HA3 0.712 4.672 3.960 0.001 0.000 0.289 140 G C -1.300 173.562 174.900 -0.064 0.000 1.396 140 G CA -0.395 44.638 45.100 -0.112 0.000 0.848 140 G HN 0.071 nan 8.290 nan 0.000 0.515 141 Q N -0.868 118.923 119.800 -0.016 0.000 2.345 141 Q HA 0.494 4.835 4.340 0.001 0.000 0.275 141 Q C -1.256 174.772 176.000 0.047 0.000 1.063 141 Q CA -0.594 55.207 55.803 -0.002 0.000 0.819 141 Q CB 3.064 31.794 28.738 -0.013 0.000 1.356 141 Q HN 0.466 nan 8.270 nan 0.000 0.418 142 I N 1.490 122.076 120.570 0.027 0.000 2.339 142 I HA 0.237 4.407 4.170 0.001 0.000 0.290 142 I C -0.654 175.419 176.117 -0.073 0.000 0.994 142 I CA -0.643 60.669 61.300 0.021 0.000 1.191 142 I CB 1.369 39.385 38.000 0.026 0.000 1.343 142 I HN 0.475 nan 8.210 nan 0.000 0.458 143 D N 6.434 126.747 120.400 -0.145 0.000 2.313 143 D HA 0.305 4.946 4.640 0.001 0.000 0.239 143 D C -0.701 175.493 176.300 -0.176 0.000 1.142 143 D CA -0.144 53.770 54.000 -0.144 0.000 0.847 143 D CB 1.355 42.065 40.800 -0.150 0.000 1.082 143 D HN 0.155 nan 8.370 nan 0.000 0.480 144 V N 7.577 127.421 119.914 -0.117 0.000 2.257 144 V HA 0.251 4.371 4.120 0.001 0.000 0.269 144 V C -1.065 174.982 176.094 -0.077 0.000 1.040 144 V CA -0.944 61.298 62.300 -0.097 0.000 0.813 144 V CB 0.830 32.623 31.823 -0.050 0.000 1.065 144 V HN 0.604 nan 8.190 nan 0.000 0.457 145 P HA 0.087 nan 4.420 nan 0.000 0.218 145 P C 0.846 178.111 177.300 -0.058 0.000 1.152 145 P CA 0.937 63.990 63.100 -0.078 0.000 0.826 145 P CB 0.597 32.238 31.700 -0.098 0.000 0.790 146 G N -0.838 107.928 108.800 -0.056 0.000 4.566 146 G HA2 0.501 4.462 3.960 0.001 0.000 0.276 146 G HA3 0.501 4.462 3.960 0.001 0.000 0.276 146 G C 0.354 175.242 174.900 -0.021 0.000 1.248 146 G CA 0.135 45.211 45.100 -0.040 0.000 0.858 146 G HN 0.457 nan 8.290 nan 0.000 0.549 147 G N 0.803 109.600 108.800 -0.004 0.000 2.692 147 G HA2 -0.147 3.813 3.960 0.001 0.000 0.248 147 G HA3 -0.147 3.813 3.960 0.001 0.000 0.248 147 G C 0.782 175.728 174.900 0.077 0.000 1.340 147 G CA 0.404 45.518 45.100 0.023 0.000 0.896 147 G HN 1.538 nan 8.290 nan 0.000 0.570 148 I N -2.498 118.131 120.570 0.098 0.000 4.160 148 I HA 0.478 4.648 4.170 0.001 0.000 0.325 148 I C 0.754 176.848 176.117 -0.038 0.000 1.455 148 I CA -0.660 60.753 61.300 0.189 0.000 1.142 148 I CB -0.193 38.013 38.000 0.344 0.000 1.262 148 I HN 0.356 nan 8.210 nan 0.000 0.483 149 L N 0.876 122.069 121.223 -0.049 0.000 2.476 149 L HA 0.253 4.594 4.340 0.001 0.000 0.255 149 L C 0.334 177.138 176.870 -0.109 0.000 1.218 149 L CA -0.486 54.303 54.840 -0.086 0.000 0.819 149 L CB 0.185 42.209 42.059 -0.059 0.000 1.119 149 L HN 0.175 nan 8.230 nan 0.000 0.485 150 F N 0.987 120.784 119.950 -0.255 0.000 2.604 150 F HA 0.179 4.707 4.527 0.001 0.000 0.393 150 F C 1.175 176.881 175.800 -0.156 0.000 1.043 150 F CA 1.163 59.015 58.000 -0.247 0.000 1.227 150 F CB 0.222 39.032 39.000 -0.317 0.000 1.016 150 F HN 0.660 nan 8.300 nan 0.000 0.556 151 G N 3.384 111.760 108.800 -0.706 0.000 2.195 151 G HA2 -0.175 3.785 3.960 0.001 0.000 0.246 151 G HA3 -0.175 3.785 3.960 0.001 0.000 0.246 151 G C 0.183 174.962 174.900 -0.203 0.000 0.984 151 G CA -0.080 44.676 45.100 -0.574 0.000 0.633 151 G HN 1.355 nan 8.290 nan 0.000 0.525 152 A N -0.170 122.560 122.820 -0.149 0.000 2.332 152 A HA 0.755 5.076 4.320 0.001 0.000 0.258 152 A C 0.527 178.074 177.584 -0.062 0.000 1.087 152 A CA 1.249 53.244 52.037 -0.069 0.000 0.802 152 A CB 0.606 19.605 19.000 -0.002 0.000 1.042 152 A HN 0.810 nan 8.150 nan 0.000 0.489 153 T N 0.951 115.389 114.554 -0.193 0.000 2.893 153 T HA 0.626 4.977 4.350 0.001 0.000 0.291 153 T C -0.370 174.126 174.700 -0.340 0.000 1.028 153 T CA -0.076 61.736 62.100 -0.479 0.000 0.995 153 T CB 1.063 69.380 68.868 -0.918 0.000 1.051 153 T HN 0.822 nan 8.240 nan 0.000 0.470 154 I N -0.450 119.838 120.570 -0.471 0.000 2.619 154 I HA 0.822 4.992 4.170 0.001 0.000 0.292 154 I C -0.227 175.392 176.117 -0.831 0.000 1.100 154 I CA -0.932 60.031 61.300 -0.562 0.000 1.043 154 I CB 2.385 39.998 38.000 -0.646 0.000 1.239 154 I HN 0.643 nan 8.210 nan 0.000 0.420 155 S N 4.296 119.563 115.700 -0.722 0.000 2.621 155 S HA 0.796 5.267 4.470 0.001 0.000 0.302 155 S C -0.907 173.221 174.600 -0.786 0.000 1.093 155 S CA -0.576 57.181 58.200 -0.739 0.000 1.017 155 S CB 1.384 64.373 63.200 -0.351 0.000 1.077 155 S HN 0.563 nan 8.310 nan 0.000 0.517 156 F N 0.704 120.592 119.950 -0.103 0.000 2.561 156 F HA 0.777 5.304 4.527 0.001 0.000 0.321 156 F C 0.577 176.338 175.800 -0.065 0.000 1.065 156 F CA -0.645 57.299 58.000 -0.093 0.000 0.934 156 F CB 2.515 41.461 39.000 -0.090 0.000 1.215 156 F HN 0.928 nan 8.300 nan 0.000 0.471 157 S N -0.269 115.515 115.700 0.139 0.000 2.596 157 S HA 0.764 5.234 4.470 0.001 0.000 0.270 157 S C -1.703 172.920 174.600 0.039 0.000 1.155 157 S CA -0.879 57.358 58.200 0.062 0.000 0.827 157 S CB 1.439 64.651 63.200 0.019 0.000 1.130 157 S HN 0.701 nan 8.310 nan 0.000 0.467 158 c N 1.600 120.218 118.600 0.029 0.000 2.507 158 c HA 0.579 5.149 4.570 0.001 0.000 0.319 158 c C 0.702 174.809 174.090 0.029 0.000 1.208 158 c CA -0.781 55.559 56.329 0.018 0.000 1.619 158 c CB 0.530 43.076 42.510 0.061 0.000 2.230 158 c HN 1.034 nan 8.230 nan 0.000 0.492 159 N N 0.682 119.393 118.700 0.020 0.000 2.340 159 N HA 0.129 4.870 4.740 0.001 0.000 0.236 159 N C -0.159 175.422 175.510 0.118 0.000 1.296 159 N CA 0.073 53.161 53.050 0.063 0.000 0.896 159 N CB 0.341 38.862 38.487 0.056 0.000 1.127 159 N HN 0.655 nan 8.380 nan 0.000 0.442 160 T N 0.541 115.113 114.554 0.031 0.000 2.867 160 T HA 0.268 4.619 4.350 0.001 0.000 0.297 160 T C 1.356 175.917 174.700 -0.233 0.000 0.989 160 T CA 0.648 62.650 62.100 -0.164 0.000 1.159 160 T CB 0.393 69.108 68.868 -0.255 0.000 0.928 160 T HN 0.832 nan 8.240 nan 0.000 0.538 161 G N 1.932 110.471 108.800 -0.436 0.000 2.179 161 G HA2 -0.188 3.773 3.960 0.001 0.000 0.220 161 G HA3 -0.188 3.773 3.960 0.001 0.000 0.220 161 G C -0.297 174.186 174.900 -0.696 0.000 0.990 161 G CA -0.535 44.245 45.100 -0.534 0.000 0.646 161 G HN 0.695 nan 8.290 nan 0.000 0.517 162 Y N 0.028 120.230 120.300 -0.164 0.000 2.462 162 Y HA 0.708 5.258 4.550 0.001 0.000 0.346 162 Y C 0.270 176.122 175.900 -0.079 0.000 0.976 162 Y CA -1.056 56.963 58.100 -0.134 0.000 1.044 162 Y CB 1.827 40.219 38.460 -0.112 0.000 1.230 162 Y HN -0.002 nan 8.280 nan 0.000 0.455 163 K N 3.277 123.741 120.400 0.106 0.000 2.206 163 K HA 0.441 4.762 4.320 0.001 0.000 0.264 163 K C -1.175 175.600 176.600 0.291 0.000 0.967 163 K CA -0.738 55.654 56.287 0.176 0.000 0.844 163 K CB 1.336 33.990 32.500 0.256 0.000 1.099 163 K HN 0.792 nan 8.250 nan 0.000 0.441 164 L N 4.413 125.776 121.223 0.233 0.000 2.367 164 L HA 0.291 4.631 4.340 0.001 0.000 0.275 164 L C -1.295 175.771 176.870 0.327 0.000 1.129 164 L CA -0.250 54.723 54.840 0.221 0.000 0.839 164 L CB 0.177 42.296 42.059 0.100 0.000 1.133 164 L HN 0.508 nan 8.230 nan 0.000 0.453 165 F N 4.692 124.625 119.950 -0.029 0.000 2.500 165 F HA 0.732 5.259 4.527 0.001 0.000 0.349 165 F C 0.605 176.380 175.800 -0.041 0.000 1.127 165 F CA -0.089 57.895 58.000 -0.027 0.000 0.998 165 F CB 1.294 40.279 39.000 -0.025 0.000 1.237 165 F HN 0.667 nan 8.300 nan 0.000 0.439 166 G N 1.263 110.078 108.800 0.026 0.000 2.250 166 G HA2 0.163 4.124 3.960 0.001 0.000 0.252 166 G HA3 0.163 4.124 3.960 0.001 0.000 0.252 166 G C -0.932 173.978 174.900 0.018 0.000 1.325 166 G CA -0.538 44.569 45.100 0.012 0.000 1.091 166 G HN 0.748 nan 8.290 nan 0.000 0.476 167 S N -0.769 114.957 115.700 0.043 0.000 2.592 167 S HA 0.516 4.987 4.470 0.001 0.000 0.271 167 S C 1.264 176.005 174.600 0.235 0.000 1.326 167 S CA 0.855 59.129 58.200 0.123 0.000 1.024 167 S CB 1.457 64.758 63.200 0.168 0.000 0.921 167 S HN 1.819 nan 8.310 nan 0.000 0.527 168 T N -1.811 112.871 114.554 0.212 0.000 3.086 168 T HA 0.350 4.701 4.350 0.001 0.000 0.250 168 T C 0.579 175.346 174.700 0.112 0.000 1.074 168 T CA 0.148 62.374 62.100 0.210 0.000 0.988 168 T CB -0.704 68.212 68.868 0.081 0.000 0.988 168 T HN 1.011 nan 8.240 nan 0.000 0.530 169 S N -0.673 115.108 115.700 0.135 0.000 2.611 169 S HA 0.707 5.178 4.470 0.001 0.000 0.268 169 S C -1.284 173.357 174.600 0.068 0.000 1.156 169 S CA -0.794 57.289 58.200 -0.195 0.000 0.817 169 S CB 1.866 64.994 63.200 -0.120 0.000 1.122 169 S HN 0.161 nan 8.310 nan 0.000 0.466 170 S N -0.016 115.617 115.700 -0.112 0.000 2.533 170 S HA 0.769 5.240 4.470 0.001 0.000 0.271 170 S C -2.101 172.590 174.600 0.153 0.000 1.143 170 S CA -0.598 57.709 58.200 0.178 0.000 0.891 170 S CB 0.606 63.930 63.200 0.207 0.000 1.105 170 S HN 0.542 nan 8.310 nan 0.000 0.468 171 F N 1.803 121.913 119.950 0.266 0.000 2.480 171 F HA 0.453 4.980 4.527 0.001 0.000 0.329 171 F C 0.643 176.622 175.800 0.299 0.000 1.091 171 F CA -0.822 57.326 58.000 0.247 0.000 0.972 171 F CB 1.346 40.402 39.000 0.094 0.000 1.150 171 F HN 0.594 nan 8.300 nan 0.000 0.467 172 c N 6.544 125.292 118.600 0.247 0.000 2.365 172 c HA 0.533 5.103 4.570 0.001 0.000 0.412 172 c C -0.256 173.852 174.090 0.030 0.000 1.023 172 c CA -0.646 55.587 56.329 -0.159 0.000 1.287 172 c CB -2.545 39.633 42.510 -0.555 0.000 1.675 172 c HN 0.471 nan 8.230 nan 0.000 0.520 173 L N 5.727 127.027 121.223 0.129 0.000 2.431 173 L HA 0.504 4.844 4.340 0.001 0.000 0.260 173 L C 0.619 177.627 176.870 0.230 0.000 1.098 173 L CA -0.584 54.380 54.840 0.207 0.000 0.800 173 L CB 0.667 42.817 42.059 0.152 0.000 1.210 173 L HN 0.528 nan 8.230 nan 0.000 0.465 174 I N 0.322 121.063 120.570 0.285 0.000 2.396 174 I HA 0.208 4.378 4.170 0.001 0.000 0.289 174 I C -0.368 175.764 176.117 0.026 0.000 1.056 174 I CA 0.466 61.793 61.300 0.045 0.000 1.365 174 I CB 0.947 38.889 38.000 -0.098 0.000 1.407 174 I HN 0.479 nan 8.210 nan 0.000 0.509 175 S N 5.983 121.678 115.700 -0.009 0.000 2.594 175 S HA 0.649 5.120 4.470 0.001 0.000 0.322 175 S C 0.618 175.208 174.600 -0.015 0.000 1.085 175 S CA 0.359 58.560 58.200 0.002 0.000 1.116 175 S CB 0.571 63.780 63.200 0.014 0.000 0.979 175 S HN 1.260 nan 8.310 nan 0.000 0.465 176 G N 4.024 112.818 108.800 -0.010 0.000 2.672 176 G HA2 -0.375 3.586 3.960 0.001 0.000 0.332 176 G HA3 -0.375 3.586 3.960 0.001 0.000 0.332 176 G C 1.178 176.060 174.900 -0.030 0.000 1.213 176 G CA 1.023 46.115 45.100 -0.014 0.000 0.980 176 G HN 1.526 nan 8.290 nan 0.000 0.548 177 S N -0.418 115.265 115.700 -0.029 0.000 2.593 177 S HA 0.632 5.102 4.470 0.001 0.000 0.217 177 S C 0.734 175.300 174.600 -0.058 0.000 0.966 177 S CA 1.217 59.395 58.200 -0.037 0.000 0.914 177 S CB 0.263 63.449 63.200 -0.024 0.000 0.776 177 S HN 1.319 nan 8.310 nan 0.000 0.523 178 S N -0.124 115.534 115.700 -0.071 0.000 2.661 178 S HA 0.533 5.003 4.470 0.001 0.000 0.268 178 S C -1.108 173.421 174.600 -0.118 0.000 1.162 178 S CA -0.480 57.660 58.200 -0.100 0.000 0.817 178 S CB 1.436 64.590 63.200 -0.077 0.000 1.141 178 S HN 0.650 nan 8.310 nan 0.000 0.477 179 V N 1.233 121.058 119.914 -0.147 0.000 2.465 179 V HA 0.857 4.977 4.120 0.001 0.000 0.279 179 V C -0.658 175.342 176.094 -0.156 0.000 1.045 179 V CA -0.179 62.043 62.300 -0.130 0.000 0.938 179 V CB 1.105 32.849 31.823 -0.132 0.000 0.986 179 V HN 0.657 nan 8.190 nan 0.000 0.467 180 Q N 3.355 123.085 119.800 -0.116 0.000 2.389 180 Q HA 0.502 4.842 4.340 0.001 0.000 0.277 180 Q C -1.291 174.676 176.000 -0.054 0.000 1.082 180 Q CA -0.613 55.123 55.803 -0.110 0.000 0.810 180 Q CB 1.986 30.724 28.738 0.001 0.000 1.374 180 Q HN 0.884 nan 8.270 nan 0.000 0.422 181 W N 1.965 123.317 121.300 0.088 0.000 2.264 181 W HA 0.051 4.711 4.660 0.001 0.000 0.331 181 W C 1.619 178.208 176.519 0.117 0.000 1.364 181 W CA 0.407 57.816 57.345 0.107 0.000 1.253 181 W CB 0.629 30.152 29.460 0.105 0.000 1.215 181 W HN 0.796 nan 8.180 nan 0.000 0.561 182 S N 0.848 116.803 115.700 0.424 0.000 2.348 182 S HA -0.151 4.320 4.470 0.001 0.000 0.221 182 S C 0.008 174.754 174.600 0.243 0.000 1.033 182 S CA 0.940 59.312 58.200 0.286 0.000 1.010 182 S CB -0.244 63.130 63.200 0.290 0.000 0.891 182 S HN 0.460 nan 8.310 nan 0.000 0.442 183 D N 2.674 123.240 120.400 0.276 0.000 2.252 183 D HA 0.588 5.229 4.640 0.001 0.000 0.245 183 D C -2.606 173.789 176.300 0.157 0.000 1.009 183 D CA -1.959 52.159 54.000 0.197 0.000 0.870 183 D CB 1.013 41.934 40.800 0.202 0.000 1.251 183 D HN 0.170 nan 8.370 nan 0.000 0.460 184 P HA 0.128 nan 4.420 nan 0.000 0.274 184 P C -0.360 176.841 177.300 -0.165 0.000 1.256 184 P CA -0.716 62.380 63.100 -0.007 0.000 0.795 184 P CB 0.694 32.390 31.700 -0.007 0.000 1.038 185 L N 2.597 123.665 121.223 -0.257 0.000 2.455 185 L HA 0.211 4.551 4.340 0.001 0.000 0.272 185 L C -1.444 175.178 176.870 -0.413 0.000 1.174 185 L CA -0.980 53.553 54.840 -0.511 0.000 0.869 185 L CB -1.117 40.723 42.059 -0.365 0.000 1.130 185 L HN 0.396 nan 8.230 nan 0.000 0.474 186 P HA 0.203 nan 4.420 nan 0.000 0.289 186 P C -1.042 176.151 177.300 -0.178 0.000 1.299 186 P CA -0.627 62.309 63.100 -0.273 0.000 0.766 186 P CB 0.766 32.317 31.700 -0.249 0.000 1.226 187 E N -1.255 118.913 120.200 -0.053 0.000 2.222 187 E HA 0.407 4.757 4.350 0.001 0.000 0.267 187 E C -1.347 175.250 176.600 -0.006 0.000 0.884 187 E CA -0.666 55.708 56.400 -0.044 0.000 0.764 187 E CB 1.107 30.793 29.700 -0.024 0.000 1.169 187 E HN 0.293 nan 8.360 nan 0.000 0.413 188 c N 4.702 123.264 118.600 -0.064 0.000 2.250 188 c HA 0.384 4.954 4.570 0.001 0.000 0.319 188 c C -0.270 173.808 174.090 -0.021 0.000 1.124 188 c CA -0.794 55.518 56.329 -0.028 0.000 1.527 188 c CB -0.989 41.457 42.510 -0.107 0.000 2.001 188 c HN 0.581 nan 8.230 nan 0.000 0.435 189 R N 1.652 122.110 120.500 -0.071 0.000 2.297 189 R HA 0.468 4.809 4.340 0.001 0.000 0.308 189 R C -0.101 176.168 176.300 -0.050 0.000 1.029 189 R CA -0.379 55.646 56.100 -0.125 0.000 0.929 189 R CB 1.272 31.329 30.300 -0.406 0.000 1.046 189 R HN 0.658 nan 8.270 nan 0.000 0.461 190 E N 3.185 123.345 120.200 -0.067 0.000 2.708 190 E HA -0.095 4.255 4.350 0.001 0.000 0.260 190 E C -0.224 175.916 176.600 -0.766 0.000 0.937 190 E CA 0.148 56.184 56.400 -0.606 0.000 0.953 190 E CB 0.519 29.773 29.700 -0.744 0.000 0.915 190 E HN 0.452 nan 8.360 nan 0.000 0.487 191 I N 5.063 125.215 120.570 -0.696 0.000 2.416 191 I HA 0.080 4.250 4.170 0.001 0.000 0.288 191 I C -0.446 175.362 176.117 -0.514 0.000 1.051 191 I CA -0.288 60.738 61.300 -0.456 0.000 1.375 191 I CB 0.148 37.967 38.000 -0.301 0.000 1.407 191 I HN 0.417 nan 8.210 nan 0.000 0.516 192 Y N 4.351 124.576 120.300 -0.124 0.000 2.409 192 Y HA 0.326 4.877 4.550 0.001 0.000 0.339 192 Y C 0.474 176.309 175.900 -0.108 0.000 1.033 192 Y CA -0.635 57.411 58.100 -0.090 0.000 1.094 192 Y CB 1.512 39.948 38.460 -0.039 0.000 1.210 192 Y HN 0.539 nan 8.280 nan 0.000 0.456 193 c N 5.410 124.009 118.600 -0.002 0.000 2.595 193 c HA 0.353 4.924 4.570 0.001 0.000 0.384 193 c C -1.677 172.391 174.090 -0.037 0.000 1.289 193 c CA -1.016 55.146 56.329 -0.278 0.000 2.372 193 c CB -0.035 41.878 42.510 -0.995 0.000 2.593 193 c HN 0.580 nan 8.230 nan 0.000 0.639 194 P HA 0.215 nan 4.420 nan 0.000 0.272 194 P C -0.831 176.708 177.300 0.399 0.000 1.230 194 P CA 0.001 63.209 63.100 0.180 0.000 0.788 194 P CB 0.333 32.140 31.700 0.179 0.000 0.949 195 A N 3.514 126.520 122.820 0.310 0.000 2.567 195 A HA 0.200 4.521 4.320 0.001 0.000 0.240 195 A C -1.636 176.148 177.584 0.333 0.000 1.053 195 A CA -0.642 51.580 52.037 0.308 0.000 0.755 195 A CB -1.512 17.587 19.000 0.166 0.000 0.978 195 A HN 0.445 nan 8.150 nan 0.000 0.507 196 P HA 0.191 nan 4.420 nan 0.000 0.268 196 P C -2.673 174.549 177.300 -0.130 0.000 1.208 196 P CA -0.917 62.012 63.100 -0.284 0.000 0.777 196 P CB -0.248 31.077 31.700 -0.625 0.000 0.875 197 P HA 0.197 nan 4.420 nan 0.000 0.285 197 P C -0.320 176.991 177.300 0.018 0.000 1.259 197 P CA -0.194 62.873 63.100 -0.054 0.000 0.794 197 P CB 0.637 32.279 31.700 -0.096 0.000 0.940 198 Q N 1.839 121.640 119.800 0.003 0.000 2.259 198 Q HA 0.447 4.788 4.340 0.001 0.000 0.246 198 Q C 0.335 176.310 176.000 -0.042 0.000 0.920 198 Q CA -0.371 55.443 55.803 0.018 0.000 0.895 198 Q CB 1.104 29.837 28.738 -0.008 0.000 1.220 198 Q HN 0.525 nan 8.270 nan 0.000 0.439 199 I N -2.277 118.256 120.570 -0.061 0.000 2.740 199 I HA 0.458 4.628 4.170 0.001 0.000 0.303 199 I C -0.234 175.800 176.117 -0.138 0.000 1.044 199 I CA -1.252 59.961 61.300 -0.146 0.000 1.064 199 I CB 1.862 39.697 38.000 -0.276 0.000 1.249 199 I HN 0.191 nan 8.210 nan 0.000 0.433 200 D N 4.226 124.537 120.400 -0.147 0.000 2.401 200 D HA 0.115 4.756 4.640 0.001 0.000 0.254 200 D C 0.188 176.323 176.300 -0.275 0.000 1.192 200 D CA 1.068 54.966 54.000 -0.169 0.000 0.885 200 D CB 0.126 40.850 40.800 -0.127 0.000 1.147 200 D HN 0.735 nan 8.370 nan 0.000 0.478 201 N N 1.792 120.275 118.700 -0.362 0.000 2.850 201 N HA -0.125 4.616 4.740 0.001 0.000 0.249 201 N C -0.039 175.207 175.510 -0.440 0.000 1.060 201 N CA 1.274 53.933 53.050 -0.651 0.000 0.825 201 N CB -1.364 36.282 38.487 -1.401 0.000 1.132 201 N HN 0.502 nan 8.380 nan 0.000 0.564 202 G N -0.393 108.264 108.800 -0.238 0.000 2.694 202 G HA2 0.810 4.771 3.960 0.001 0.000 0.290 202 G HA3 0.810 4.771 3.960 0.001 0.000 0.290 202 G C -0.370 174.502 174.900 -0.047 0.000 1.386 202 G CA -0.499 44.527 45.100 -0.124 0.000 0.872 202 G HN 0.290 nan 8.290 nan 0.000 0.475 203 I N -2.446 118.125 120.570 0.001 0.000 3.239 203 I HA 0.730 4.900 4.170 0.001 0.000 0.314 203 I C -1.136 174.975 176.117 -0.011 0.000 1.126 203 I CA -1.649 59.650 61.300 -0.002 0.000 0.973 203 I CB 2.395 40.372 38.000 -0.039 0.000 1.252 203 I HN 0.336 nan 8.210 nan 0.000 0.463 204 I N 2.136 122.632 120.570 -0.124 0.000 2.354 204 I HA 0.281 4.452 4.170 0.001 0.000 0.292 204 I C -0.359 175.652 176.117 -0.176 0.000 0.989 204 I CA -0.562 60.554 61.300 -0.306 0.000 1.188 204 I CB 1.680 39.438 38.000 -0.403 0.000 1.342 204 I HN 0.588 nan 8.210 nan 0.000 0.457 205 Q N 4.742 124.441 119.800 -0.168 0.000 2.296 205 Q HA 0.286 4.626 4.340 0.001 0.000 0.263 205 Q C 0.811 176.772 176.000 -0.063 0.000 1.026 205 Q CA -0.132 55.617 55.803 -0.090 0.000 0.912 205 Q CB 0.990 29.687 28.738 -0.068 0.000 1.198 205 Q HN 0.981 nan 8.270 nan 0.000 0.407 206 G N 2.745 111.521 108.800 -0.040 0.000 2.333 206 G HA2 -0.327 3.633 3.960 0.001 0.000 0.296 206 G HA3 -0.327 3.633 3.960 0.001 0.000 0.296 206 G C -0.069 174.831 174.900 -0.000 0.000 1.059 206 G CA 0.364 45.453 45.100 -0.019 0.000 1.050 206 G HN 0.710 nan 8.290 nan 0.000 0.508 207 E N -0.371 119.824 120.200 -0.008 0.000 2.481 207 E HA 0.295 4.646 4.350 0.001 0.000 0.263 207 E C 1.112 177.728 176.600 0.028 0.000 0.992 207 E CA 0.138 56.565 56.400 0.044 0.000 0.938 207 E CB 0.389 30.090 29.700 0.003 0.000 0.933 207 E HN 0.615 nan 8.360 nan 0.000 0.453 208 R N 2.683 123.206 120.500 0.040 0.000 2.875 208 R HA 0.213 4.554 4.340 0.001 0.000 0.251 208 R C 0.175 176.315 176.300 -0.267 0.000 1.123 208 R CA -0.689 55.268 56.100 -0.239 0.000 1.064 208 R CB 0.618 30.568 30.300 -0.583 0.000 1.205 208 R HN 0.499 nan 8.270 nan 0.000 0.503 209 D N -0.334 119.859 120.400 -0.345 0.000 2.106 209 D HA -0.010 4.630 4.640 0.001 0.000 0.203 209 D C 0.027 175.975 176.300 -0.586 0.000 0.977 209 D CA 1.477 55.209 54.000 -0.447 0.000 0.844 209 D CB 0.064 40.551 40.800 -0.521 0.000 1.002 209 D HN 0.392 nan 8.370 nan 0.000 0.461 210 H N -2.253 116.607 119.070 -0.350 0.000 2.771 210 H HA 0.523 5.079 4.556 0.001 0.000 0.367 210 H C -1.138 173.961 175.328 -0.381 0.000 1.172 210 H CA -0.846 55.003 56.048 -0.331 0.000 1.186 210 H CB 1.428 30.887 29.762 -0.504 0.000 1.790 210 H HN -0.093 nan 8.280 nan 0.000 0.556 211 Y N -0.075 120.399 120.300 0.290 0.000 2.332 211 Y HA 0.441 4.991 4.550 0.001 0.000 0.325 211 Y C 0.366 176.377 175.900 0.186 0.000 1.054 211 Y CA -0.795 57.442 58.100 0.228 0.000 1.119 211 Y CB 1.969 40.573 38.460 0.241 0.000 1.168 211 Y HN 0.825 nan 8.280 nan 0.000 0.439 212 G N 0.742 109.690 108.800 0.247 0.000 2.601 212 G HA2 0.257 4.217 3.960 0.001 0.000 0.317 212 G HA3 0.257 4.217 3.960 0.001 0.000 0.317 212 G C -1.536 173.396 174.900 0.054 0.000 1.246 212 G CA -0.789 44.341 45.100 0.050 0.000 1.012 212 G HN 0.527 nan 8.290 nan 0.000 0.494 213 Y N 0.210 120.416 120.300 -0.156 0.000 2.881 213 Y HA -0.000 4.550 4.550 0.001 0.000 0.335 213 Y C 1.731 177.624 175.900 -0.012 0.000 1.263 213 Y CA 1.237 59.274 58.100 -0.106 0.000 1.572 213 Y CB 0.183 38.553 38.460 -0.151 0.000 1.237 213 Y HN 0.831 nan 8.280 nan 0.000 0.568 214 R N 0.565 120.870 120.500 -0.326 0.000 3.785 214 R HA -0.266 4.074 4.340 0.001 0.000 0.476 214 R C 0.070 176.382 176.300 0.019 0.000 0.905 214 R CA 1.474 57.397 56.100 -0.294 0.000 1.412 214 R CB -1.022 28.973 30.300 -0.508 0.000 2.077 214 R HN 0.799 nan 8.270 nan 0.000 0.504 215 Q N 0.804 120.669 119.800 0.109 0.000 2.417 215 Q HA 0.350 4.691 4.340 0.001 0.000 0.241 215 Q C 0.313 176.515 176.000 0.337 0.000 1.008 215 Q CA 0.763 56.711 55.803 0.240 0.000 0.901 215 Q CB 1.456 30.387 28.738 0.322 0.000 1.259 215 Q HN 0.292 nan 8.270 nan 0.000 0.489 216 S N -1.108 114.783 115.700 0.318 0.000 2.627 216 S HA 0.718 5.188 4.470 0.001 0.000 0.283 216 S C -0.786 173.817 174.600 0.006 0.000 1.127 216 S CA -0.897 57.387 58.200 0.140 0.000 0.863 216 S CB 1.748 64.978 63.200 0.049 0.000 1.121 216 S HN 0.557 nan 8.310 nan 0.000 0.479 217 V N -0.578 119.153 119.914 -0.305 0.000 2.577 217 V HA 0.805 4.925 4.120 0.001 0.000 0.303 217 V C -0.807 175.004 176.094 -0.471 0.000 1.042 217 V CA -0.301 61.723 62.300 -0.460 0.000 0.872 217 V CB 1.158 32.455 31.823 -0.876 0.000 0.998 217 V HN 0.955 nan 8.190 nan 0.000 0.423 218 T N 6.132 120.479 114.554 -0.345 0.000 2.771 218 T HA 0.637 4.988 4.350 0.001 0.000 0.281 218 T C -0.719 173.800 174.700 -0.301 0.000 0.982 218 T CA 0.063 62.033 62.100 -0.216 0.000 0.978 218 T CB 0.711 69.539 68.868 -0.067 0.000 0.930 218 T HN 0.663 nan 8.240 nan 0.000 0.447 219 Y N 1.157 121.375 120.300 -0.135 0.000 2.374 219 Y HA 0.616 5.166 4.550 0.001 0.000 0.322 219 Y C 0.529 176.334 175.900 -0.157 0.000 1.275 219 Y CA -0.854 57.157 58.100 -0.149 0.000 1.307 219 Y CB 1.083 39.446 38.460 -0.162 0.000 1.282 219 Y HN 0.737 nan 8.280 nan 0.000 0.509 220 A N 0.532 123.374 122.820 0.036 0.000 2.437 220 A HA 0.544 4.865 4.320 0.001 0.000 0.293 220 A C -1.355 176.207 177.584 -0.037 0.000 1.038 220 A CA -0.732 51.277 52.037 -0.047 0.000 0.708 220 A CB 0.120 19.088 19.000 -0.053 0.000 1.251 220 A HN 0.800 nan 8.150 nan 0.000 0.409 221 c N 2.517 121.087 118.600 -0.051 0.000 2.605 221 c HA 0.294 4.864 4.570 0.001 0.000 0.404 221 c C 1.050 175.137 174.090 -0.006 0.000 1.284 221 c CA -0.584 55.724 56.329 -0.035 0.000 2.199 221 c CB -0.310 42.213 42.510 0.021 0.000 2.647 221 c HN 0.898 nan 8.230 nan 0.000 0.604 222 N N 1.353 120.029 118.700 -0.040 0.000 2.260 222 N HA 0.087 4.827 4.740 0.001 0.000 0.230 222 N C -0.103 175.506 175.510 0.166 0.000 1.323 222 N CA -0.068 52.994 53.050 0.021 0.000 0.897 222 N CB 0.226 38.675 38.487 -0.063 0.000 1.146 222 N HN 0.514 nan 8.380 nan 0.000 0.460 223 K N -0.049 120.439 120.400 0.146 0.000 2.451 223 K HA 0.230 4.551 4.320 0.001 0.000 0.280 223 K C 0.920 177.634 176.600 0.189 0.000 1.020 223 K CA 1.021 57.386 56.287 0.131 0.000 1.008 223 K CB -0.269 32.276 32.500 0.075 0.000 0.917 223 K HN 0.698 nan 8.250 nan 0.000 0.478 224 G N 2.554 111.399 108.800 0.076 0.000 2.195 224 G HA2 -0.248 3.712 3.960 0.001 0.000 0.246 224 G HA3 -0.248 3.712 3.960 0.001 0.000 0.246 224 G C -0.228 174.513 174.900 -0.264 0.000 0.984 224 G CA -0.174 44.869 45.100 -0.095 0.000 0.633 224 G HN 0.430 nan 8.290 nan 0.000 0.525 225 F N 1.076 121.013 119.950 -0.022 0.000 2.470 225 F HA 0.727 5.255 4.527 0.001 0.000 0.329 225 F C 0.683 176.465 175.800 -0.029 0.000 1.072 225 F CA -0.425 57.559 58.000 -0.026 0.000 0.989 225 F CB 2.194 41.176 39.000 -0.030 0.000 1.193 225 F HN -0.075 nan 8.300 nan 0.000 0.481 226 T N 2.717 117.356 114.554 0.141 0.000 2.829 226 T HA 0.402 4.752 4.350 0.001 0.000 0.280 226 T C -0.509 174.227 174.700 0.060 0.000 0.999 226 T CA -0.604 61.538 62.100 0.070 0.000 0.983 226 T CB 1.295 70.181 68.868 0.030 0.000 0.968 226 T HN 0.555 nan 8.240 nan 0.000 0.446 227 M N 4.717 124.332 119.600 0.025 0.000 2.200 227 M HA 0.391 4.872 4.480 0.001 0.000 0.355 227 M C -1.222 175.092 176.300 0.024 0.000 1.283 227 M CA 0.053 55.353 55.300 0.000 0.000 1.124 227 M CB 0.099 32.666 32.600 -0.056 0.000 1.625 227 M HN 0.335 nan 8.290 nan 0.000 0.463 228 I N 6.008 126.582 120.570 0.007 0.000 2.405 228 I HA 0.733 4.903 4.170 0.001 0.000 0.280 228 I C 0.452 176.570 176.117 0.002 0.000 1.027 228 I CA -0.098 61.209 61.300 0.010 0.000 1.161 228 I CB -0.314 37.685 38.000 0.000 0.000 1.300 228 I HN 0.969 nan 8.210 nan 0.000 0.463 229 G N 6.138 114.958 108.800 0.033 0.000 2.353 229 G HA2 -0.059 3.901 3.960 0.001 0.000 0.615 229 G HA3 -0.059 3.901 3.960 0.001 0.000 0.615 229 G C -0.822 174.131 174.900 0.088 0.000 1.280 229 G CA -1.001 44.117 45.100 0.031 0.000 1.000 229 G HN 0.450 nan 8.290 nan 0.000 0.516 230 E N -0.129 120.114 120.200 0.072 0.000 2.398 230 E HA 0.201 4.552 4.350 0.001 0.000 0.263 230 E C 0.841 177.564 176.600 0.206 0.000 1.046 230 E CA -0.304 56.159 56.400 0.105 0.000 0.908 230 E CB 0.670 30.417 29.700 0.079 0.000 0.963 230 E HN 0.519 nan 8.360 nan 0.000 0.431 231 H N 0.604 119.693 119.070 0.033 0.000 2.387 231 H HA -0.040 4.516 4.556 0.001 0.000 0.299 231 H C 0.496 175.857 175.328 0.055 0.000 1.090 231 H CA 0.851 56.927 56.048 0.045 0.000 1.332 231 H CB 0.130 29.915 29.762 0.037 0.000 1.386 231 H HN 0.321 nan 8.280 nan 0.000 0.516 232 S N 0.496 116.264 115.700 0.113 0.000 2.599 232 S HA 0.633 5.104 4.470 0.001 0.000 0.287 232 S C 0.018 174.438 174.600 -0.300 0.000 1.105 232 S CA -1.058 57.070 58.200 -0.120 0.000 0.899 232 S CB 2.578 65.632 63.200 -0.243 0.000 1.100 232 S HN 0.311 nan 8.310 nan 0.000 0.482 233 I N -1.645 118.633 120.570 -0.487 0.000 3.108 233 I HA 0.767 4.938 4.170 0.001 0.000 0.312 233 I C -1.948 173.773 176.117 -0.660 0.000 1.095 233 I CA -1.358 59.694 61.300 -0.415 0.000 1.000 233 I CB 1.788 39.716 38.000 -0.120 0.000 1.229 233 I HN 0.703 nan 8.210 nan 0.000 0.454 234 Y N 1.612 122.088 120.300 0.294 0.000 2.477 234 Y HA 0.416 4.966 4.550 0.001 0.000 0.347 234 Y C -0.128 175.963 175.900 0.319 0.000 0.981 234 Y CA -0.872 57.409 58.100 0.301 0.000 1.033 234 Y CB 1.586 40.121 38.460 0.125 0.000 1.245 234 Y HN 0.719 nan 8.280 nan 0.000 0.455 235 c N 3.787 122.536 118.600 0.249 0.000 2.619 235 c HA 0.453 5.023 4.570 0.001 0.000 0.389 235 c C 0.583 174.696 174.090 0.039 0.000 1.314 235 c CA -0.106 56.129 56.329 -0.158 0.000 1.678 235 c CB -1.948 40.361 42.510 -0.336 0.000 2.398 235 c HN 0.810 nan 8.230 nan 0.000 0.582 236 T N 3.149 117.731 114.554 0.047 0.000 2.859 236 T HA 0.568 4.919 4.350 0.001 0.000 0.281 236 T C -0.250 174.493 174.700 0.072 0.000 1.005 236 T CA -0.663 61.529 62.100 0.153 0.000 1.025 236 T CB 1.533 70.482 68.868 0.134 0.000 0.977 236 T HN 0.443 nan 8.240 nan 0.000 0.458 237 V N 2.829 122.794 119.914 0.085 0.000 2.843 237 V HA 0.309 4.429 4.120 0.001 0.000 0.366 237 V C 0.188 176.205 176.094 -0.128 0.000 1.283 237 V CA -0.844 61.400 62.300 -0.093 0.000 1.303 237 V CB -1.182 30.508 31.823 -0.223 0.000 1.418 237 V HN 0.871 nan 8.190 nan 0.000 0.598 238 N N 2.970 121.636 118.700 -0.056 0.000 2.422 238 N HA 0.415 5.155 4.740 0.001 0.000 0.264 238 N C -0.228 175.259 175.510 -0.038 0.000 1.063 238 N CA -0.192 52.829 53.050 -0.048 0.000 0.959 238 N CB 0.584 39.063 38.487 -0.014 0.000 1.087 238 N HN 0.619 nan 8.380 nan 0.000 0.483 239 N N 1.670 120.345 118.700 -0.041 0.000 2.710 239 N HA 0.268 5.008 4.740 0.001 0.000 0.244 239 N C -1.295 174.189 175.510 -0.044 0.000 1.321 239 N CA -0.548 52.474 53.050 -0.047 0.000 0.758 239 N CB 0.992 39.461 38.487 -0.029 0.000 1.284 239 N HN 0.304 nan 8.380 nan 0.000 0.530 240 D N -0.732 119.631 120.400 -0.062 0.000 2.876 240 D HA -0.200 4.441 4.640 0.001 0.000 0.196 240 D C -0.697 175.587 176.300 -0.027 0.000 1.014 240 D CA 1.282 55.258 54.000 -0.039 0.000 1.012 240 D CB -0.596 40.197 40.800 -0.010 0.000 1.080 240 D HN 0.803 nan 8.370 nan 0.000 0.438 241 E N -0.414 119.762 120.200 -0.040 0.000 2.256 241 E HA 0.572 4.923 4.350 0.001 0.000 0.268 241 E C -0.018 176.547 176.600 -0.059 0.000 0.877 241 E CA -0.588 55.793 56.400 -0.032 0.000 0.757 241 E CB 1.450 31.143 29.700 -0.011 0.000 1.183 241 E HN 0.092 nan 8.360 nan 0.000 0.418 242 G N 2.861 111.616 108.800 -0.075 0.000 2.372 242 G HA2 0.381 4.341 3.960 0.001 0.000 0.283 242 G HA3 0.381 4.341 3.960 0.001 0.000 0.283 242 G C -0.898 173.914 174.900 -0.147 0.000 1.177 242 G CA -0.176 44.849 45.100 -0.126 0.000 0.842 242 G HN 0.511 nan 8.290 nan 0.000 0.503 243 E N 2.072 122.171 120.200 -0.168 0.000 2.311 243 E HA 0.129 4.479 4.350 0.001 0.000 0.281 243 E C -1.209 175.333 176.600 -0.097 0.000 0.905 243 E CA -0.953 55.372 56.400 -0.125 0.000 0.778 243 E CB 1.369 31.063 29.700 -0.010 0.000 1.240 243 E HN 0.508 nan 8.360 nan 0.000 0.410 244 W N 2.940 124.272 121.300 0.052 0.000 2.231 244 W HA -0.052 4.608 4.660 0.001 0.000 0.341 244 W C 2.121 178.676 176.519 0.061 0.000 1.298 244 W CA 0.634 58.005 57.345 0.043 0.000 1.266 244 W CB 0.837 30.303 29.460 0.010 0.000 1.172 244 W HN 0.746 nan 8.180 nan 0.000 0.568 245 S N 1.949 117.875 115.700 0.376 0.000 2.365 245 S HA -0.018 4.453 4.470 0.001 0.000 0.225 245 S C 0.883 175.605 174.600 0.203 0.000 1.039 245 S CA 1.117 59.479 58.200 0.269 0.000 1.033 245 S CB -0.565 62.842 63.200 0.345 0.000 0.887 245 S HN 0.696 nan 8.310 nan 0.000 0.447 246 G N 0.506 109.421 108.800 0.191 0.000 2.815 246 G HA2 0.615 4.575 3.960 0.001 0.000 0.305 246 G HA3 0.615 4.575 3.960 0.001 0.000 0.305 246 G C -3.337 171.605 174.900 0.071 0.000 1.277 246 G CA -0.999 44.170 45.100 0.116 0.000 0.795 246 G HN 0.297 nan 8.290 nan 0.000 0.528 247 P HA 0.378 nan 4.420 nan 0.000 0.286 247 P C -2.559 174.673 177.300 -0.112 0.000 1.261 247 P CA -1.271 61.804 63.100 -0.041 0.000 0.821 247 P CB 1.107 32.786 31.700 -0.036 0.000 1.013 248 P HA 0.164 nan 4.420 nan 0.000 0.269 248 P C -2.280 174.795 177.300 -0.374 0.000 1.215 248 P CA -1.057 61.780 63.100 -0.438 0.000 0.780 248 P CB -0.848 30.434 31.700 -0.696 0.000 0.898 249 P HA 0.101 nan 4.420 nan 0.000 0.271 249 P C -0.343 176.798 177.300 -0.265 0.000 1.244 249 P CA 0.192 63.152 63.100 -0.232 0.000 0.793 249 P CB 0.814 32.424 31.700 -0.150 0.000 0.984 250 E N -0.477 119.633 120.200 -0.151 0.000 2.256 250 E HA 0.376 4.727 4.350 0.001 0.000 0.267 250 E C -1.436 175.121 176.600 -0.072 0.000 0.892 250 E CA -0.766 55.559 56.400 -0.125 0.000 0.775 250 E CB 1.438 31.088 29.700 -0.082 0.000 1.207 250 E HN 0.344 nan 8.360 nan 0.000 0.420 251 c N 3.963 122.527 118.600 -0.060 0.000 2.251 251 c HA 0.451 5.022 4.570 0.001 0.000 0.323 251 c C -0.016 174.164 174.090 0.149 0.000 1.241 251 c CA -0.722 55.620 56.329 0.021 0.000 1.601 251 c CB -0.679 41.789 42.510 -0.071 0.000 2.251 251 c HN 0.602 nan 8.230 nan 0.000 0.488 252 R N 2.589 123.189 120.500 0.167 0.000 2.312 252 R HA 0.689 5.029 4.340 0.001 0.000 0.311 252 R C 0.439 176.836 176.300 0.161 0.000 1.004 252 R CA -0.207 55.987 56.100 0.158 0.000 0.902 252 R CB 0.890 31.225 30.300 0.058 0.000 1.073 252 R HN 0.681 nan 8.270 nan 0.000 0.457 253 G N 1.727 110.554 108.800 0.045 0.000 2.783 253 G HA2 0.287 4.247 3.960 0.001 0.000 0.182 253 G HA3 0.287 4.247 3.960 0.001 0.000 0.182 253 G C -0.800 173.910 174.900 -0.317 0.000 1.516 253 G CA -0.610 44.177 45.100 -0.522 0.000 1.079 253 G HN 0.668 nan 8.290 nan 0.000 0.573 254 C N 0.000 119.097 119.300 -0.338 0.000 2.653 254 C HA 0.000 4.461 4.460 0.001 0.000 0.325 254 C CA 0.000 58.902 59.018 -0.193 0.000 1.963 254 C CB 0.000 27.625 27.740 -0.191 0.000 2.134 254 C HN 0.000 nan 8.230 nan 0.000 0.568