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 1o6z_1_C DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVSVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV SLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.717 174.700 0.028 0.000 1.109 22 T CA 0.000 62.120 62.100 0.034 0.000 1.349 22 T CB 0.000 68.896 68.868 0.046 0.000 0.612 23 K N 1.873 122.291 120.400 0.031 0.000 2.513 23 K HA 0.707 5.013 4.320 -0.024 0.000 0.251 23 K C -1.824 174.796 176.600 0.033 0.000 0.939 23 K CA -0.801 55.501 56.287 0.024 0.000 0.793 23 K CB 2.379 34.888 32.500 0.015 0.000 1.241 23 K HN 0.598 nan 8.250 nan 0.000 0.431 24 V N 2.387 122.322 119.914 0.035 0.000 2.555 24 V HA 0.456 4.562 4.120 -0.024 0.000 0.302 24 V C -0.549 175.576 176.094 0.051 0.000 1.038 24 V CA -0.708 61.619 62.300 0.045 0.000 0.887 24 V CB 1.948 33.800 31.823 0.048 0.000 0.991 24 V HN 0.838 nan 8.190 nan 0.000 0.434 25 S N 2.589 118.313 115.700 0.041 0.000 2.503 25 S HA 0.706 5.162 4.470 -0.024 0.000 0.301 25 S C -0.642 173.975 174.600 0.029 0.000 1.087 25 S CA -0.521 57.700 58.200 0.034 0.000 1.042 25 S CB 1.872 65.065 63.200 -0.012 0.000 1.043 25 S HN 0.456 nan 8.310 nan 0.000 0.489 26 V N 3.680 123.609 119.914 0.025 0.000 2.350 26 V HA 0.374 4.479 4.120 -0.024 0.000 0.285 26 V C -0.495 175.529 176.094 -0.117 0.000 1.014 26 V CA -0.673 61.583 62.300 -0.073 0.000 0.831 26 V CB 1.532 33.243 31.823 -0.187 0.000 1.000 26 V HN 0.679 nan 8.190 nan 0.000 0.433 27 V N 4.024 123.890 119.914 -0.080 0.000 2.364 27 V HA 0.826 4.931 4.120 -0.024 0.000 0.272 27 V C 0.719 176.768 176.094 -0.075 0.000 1.036 27 V CA 0.315 62.571 62.300 -0.074 0.000 0.880 27 V CB 0.797 32.627 31.823 0.012 0.000 0.991 27 V HN 1.253 nan 8.190 nan 0.000 0.460 28 G N 4.316 113.057 108.800 -0.098 0.000 3.383 28 G HA2 0.321 4.266 3.960 -0.024 0.000 0.685 28 G HA3 0.321 4.266 3.960 -0.024 0.000 0.685 28 G C 0.594 175.394 174.900 -0.167 0.000 1.104 28 G CA -0.310 44.730 45.100 -0.099 0.000 0.957 28 G HN 2.087 nan 8.290 nan 0.000 0.461 29 A N -0.245 122.490 122.820 -0.142 0.000 4.398 29 A HA 0.002 4.307 4.320 -0.024 0.000 0.257 29 A C 2.545 180.082 177.584 -0.079 0.000 0.737 29 A CA 3.250 55.239 52.037 -0.079 0.000 1.047 29 A CB -1.212 17.759 19.000 -0.048 0.000 0.934 29 A HN 2.713 nan 8.150 nan 0.000 0.578 30 G N -3.426 105.315 108.800 -0.098 0.000 2.543 30 G HA2 0.451 4.396 3.960 -0.024 0.000 0.290 30 G HA3 0.451 4.396 3.960 -0.024 0.000 0.290 30 G C 0.823 175.662 174.900 -0.102 0.000 1.310 30 G CA 0.745 45.794 45.100 -0.086 0.000 1.025 30 G HN 0.370 nan 8.290 nan 0.000 0.502 31 T N -0.501 113.993 114.554 -0.099 0.000 2.668 31 T HA -0.126 4.210 4.350 -0.024 0.000 0.262 31 T C 2.572 177.190 174.700 -0.136 0.000 1.045 31 T CA 1.526 63.553 62.100 -0.123 0.000 1.152 31 T CB -0.245 68.544 68.868 -0.131 0.000 0.864 31 T HN 0.114 nan 8.240 nan 0.000 0.419 32 V N 1.112 120.951 119.914 -0.125 0.000 2.407 32 V HA 0.035 4.141 4.120 -0.024 0.000 0.245 32 V C 2.890 178.905 176.094 -0.132 0.000 1.041 32 V CA 1.643 63.869 62.300 -0.124 0.000 1.040 32 V CB -1.401 30.356 31.823 -0.110 0.000 0.671 32 V HN 0.594 nan 8.190 nan 0.000 0.455 33 G N 0.212 108.924 108.800 -0.148 0.000 2.547 33 G HA2 -0.334 3.612 3.960 -0.024 0.000 0.221 33 G HA3 -0.334 3.612 3.960 -0.024 0.000 0.221 33 G C 1.689 176.421 174.900 -0.279 0.000 1.140 33 G CA 1.494 46.470 45.100 -0.206 0.000 0.760 33 G HN 0.628 nan 8.290 nan 0.000 0.583 34 A N 0.582 123.275 122.820 -0.212 0.000 1.930 34 A HA 0.502 4.808 4.320 -0.024 0.000 0.215 34 A C 2.758 180.345 177.584 0.004 0.000 1.176 34 A CA 1.877 53.813 52.037 -0.169 0.000 0.632 34 A CB -0.557 18.391 19.000 -0.086 0.000 0.819 34 A HN 0.807 nan 8.150 nan 0.000 0.445 35 A N -0.200 122.631 122.820 0.019 0.000 1.968 35 A HA 0.307 4.613 4.320 -0.024 0.000 0.217 35 A C 2.395 180.085 177.584 0.177 0.000 1.169 35 A CA 1.622 53.760 52.037 0.167 0.000 0.638 35 A CB -0.757 18.302 19.000 0.099 0.000 0.812 35 A HN 0.911 nan 8.150 nan 0.000 0.446 36 A N -0.332 122.509 122.820 0.035 0.000 1.968 36 A HA 0.206 4.511 4.320 -0.024 0.000 0.217 36 A C 2.329 179.938 177.584 0.042 0.000 1.169 36 A CA 1.665 53.704 52.037 0.003 0.000 0.638 36 A CB -1.221 17.720 19.000 -0.098 0.000 0.812 36 A HN 0.632 nan 8.150 nan 0.000 0.446 37 G N -0.991 107.834 108.800 0.041 0.000 2.459 37 G HA2 -0.313 3.633 3.960 -0.024 0.000 0.217 37 G HA3 -0.313 3.633 3.960 -0.024 0.000 0.217 37 G C 1.567 176.675 174.900 0.347 0.000 1.183 37 G CA 1.369 46.579 45.100 0.184 0.000 0.776 37 G HN 0.629 nan 8.290 nan 0.000 0.552 38 Y N 1.584 122.012 120.300 0.214 0.000 2.145 38 Y HA -0.116 4.420 4.550 -0.024 0.000 0.286 38 Y C 2.560 178.523 175.900 0.105 0.000 1.145 38 Y CA 2.134 60.334 58.100 0.167 0.000 1.148 38 Y CB -0.705 37.847 38.460 0.154 0.000 0.981 38 Y HN 0.283 nan 8.280 nan 0.000 0.507 39 N N 0.057 118.717 118.700 -0.068 0.000 2.149 39 N HA -0.226 4.499 4.740 -0.024 0.000 0.188 39 N C 1.811 177.229 175.510 -0.152 0.000 1.019 39 N CA 1.785 54.717 53.050 -0.196 0.000 0.857 39 N CB -0.246 38.234 38.487 -0.011 0.000 0.997 39 N HN 0.398 nan 8.380 nan 0.000 0.426 40 I N 0.447 120.986 120.570 -0.051 0.000 2.252 40 I HA -0.225 3.931 4.170 -0.024 0.000 0.245 40 I C 2.307 178.394 176.117 -0.051 0.000 1.102 40 I CA 0.845 62.125 61.300 -0.033 0.000 1.385 40 I CB -0.211 37.800 38.000 0.019 0.000 1.064 40 I HN 0.180 nan 8.210 nan 0.000 0.414 41 A N 0.234 123.031 122.820 -0.037 0.000 1.968 41 A HA -0.150 4.156 4.320 -0.024 0.000 0.217 41 A C 2.189 179.723 177.584 -0.084 0.000 1.169 41 A CA 1.067 53.085 52.037 -0.032 0.000 0.638 41 A CB -0.624 18.386 19.000 0.016 0.000 0.812 41 A HN 0.362 nan 8.150 nan 0.000 0.446 42 L N -0.551 120.557 121.223 -0.192 0.000 2.141 42 L HA -0.039 4.287 4.340 -0.024 0.000 0.209 42 L C 2.125 178.920 176.870 -0.124 0.000 1.094 42 L CA 1.435 56.149 54.840 -0.209 0.000 0.763 42 L CB -0.322 41.472 42.059 -0.442 0.000 0.908 42 L HN 0.186 nan 8.230 nan 0.000 0.437 43 R N -0.394 120.036 120.500 -0.115 0.000 2.307 43 R HA -0.026 4.300 4.340 -0.024 0.000 0.199 43 R C 0.231 176.505 176.300 -0.045 0.000 1.000 43 R CA 0.604 56.655 56.100 -0.082 0.000 1.023 43 R CB -0.794 29.448 30.300 -0.096 0.000 0.908 43 R HN 0.345 nan 8.270 nan 0.000 0.473 44 D N 0.524 120.905 120.400 -0.032 0.000 2.716 44 D HA -0.164 4.462 4.640 -0.024 0.000 0.239 44 D C 0.736 177.052 176.300 0.027 0.000 1.125 44 D CA 0.703 54.704 54.000 0.002 0.000 0.681 44 D CB -1.133 39.676 40.800 0.016 0.000 1.070 44 D HN 0.526 nan 8.370 nan 0.000 0.432 45 I N -3.578 116.986 120.570 -0.010 0.000 3.526 45 I HA 0.450 4.606 4.170 -0.024 0.000 0.294 45 I C 0.938 177.074 176.117 0.032 0.000 1.229 45 I CA 0.013 61.303 61.300 -0.017 0.000 1.408 45 I CB 0.347 38.231 38.000 -0.194 0.000 1.127 45 I HN 0.160 nan 8.210 nan 0.000 0.439 46 A N 1.365 124.195 122.820 0.016 0.000 2.340 46 A HA 0.438 4.744 4.320 -0.024 0.000 0.331 46 A C 0.064 177.659 177.584 0.018 0.000 1.140 46 A CA -0.489 51.562 52.037 0.025 0.000 0.801 46 A CB 0.966 19.977 19.000 0.019 0.000 1.234 46 A HN 0.161 nan 8.150 nan 0.000 0.469 47 D N 0.477 120.888 120.400 0.018 0.000 2.123 47 D HA -0.031 4.595 4.640 -0.024 0.000 0.200 47 D C 0.362 176.658 176.300 -0.007 0.000 0.976 47 D CA 1.638 55.642 54.000 0.007 0.000 0.831 47 D CB 0.323 41.128 40.800 0.008 0.000 0.974 47 D HN 0.835 nan 8.370 nan 0.000 0.469 48 E N -0.218 119.979 120.200 -0.006 0.000 2.314 48 E HA 0.526 4.862 4.350 -0.024 0.000 0.272 48 E C -1.313 175.280 176.600 -0.012 0.000 0.884 48 E CA -0.850 55.538 56.400 -0.021 0.000 0.753 48 E CB 2.625 32.309 29.700 -0.026 0.000 1.213 48 E HN -0.294 nan 8.360 nan 0.000 0.432 49 V N 2.392 122.286 119.914 -0.032 0.000 2.444 49 V HA 0.240 4.345 4.120 -0.024 0.000 0.294 49 V C -0.390 175.695 176.094 -0.015 0.000 1.022 49 V CA -0.848 61.459 62.300 0.010 0.000 0.850 49 V CB 1.656 33.511 31.823 0.054 0.000 0.992 49 V HN 0.600 nan 8.190 nan 0.000 0.426 50 V N 5.716 125.668 119.914 0.064 0.000 2.406 50 V HA 0.424 4.530 4.120 -0.024 0.000 0.272 50 V C -0.451 175.803 176.094 0.267 0.000 1.043 50 V CA -0.326 62.020 62.300 0.076 0.000 0.915 50 V CB 1.111 32.941 31.823 0.012 0.000 0.988 50 V HN 0.588 nan 8.190 nan 0.000 0.466 51 F N 4.425 124.331 119.950 -0.073 0.000 2.388 51 F HA 0.581 5.093 4.527 -0.024 0.000 0.358 51 F C 0.119 175.855 175.800 -0.107 0.000 1.122 51 F CA -0.988 56.968 58.000 -0.074 0.000 1.056 51 F CB 1.749 40.716 39.000 -0.055 0.000 1.155 51 F HN 0.157 nan 8.300 nan 0.000 0.461 52 V N 4.771 124.673 119.914 -0.020 0.000 2.555 52 V HA 0.441 4.546 4.120 -0.024 0.000 0.302 52 V C -0.190 175.822 176.094 -0.137 0.000 1.038 52 V CA -0.467 61.745 62.300 -0.146 0.000 0.887 52 V CB 1.934 33.567 31.823 -0.316 0.000 0.991 52 V HN 0.773 nan 8.190 nan 0.000 0.434 53 D N 1.156 121.489 120.400 -0.113 0.000 3.612 53 D HA 0.102 4.727 4.640 -0.024 0.000 0.152 53 D C 0.387 176.658 176.300 -0.048 0.000 1.365 53 D CA -0.032 53.923 54.000 -0.074 0.000 1.440 53 D CB 0.952 41.720 40.800 -0.054 0.000 1.533 53 D HN 0.520 nan 8.370 nan 0.000 0.347 54 D N 0.081 120.487 120.400 0.009 0.000 5.939 54 D HA -0.238 4.388 4.640 -0.024 0.000 0.171 54 D C 0.649 176.950 176.300 0.002 0.000 2.081 54 D CA 1.521 55.524 54.000 0.005 0.000 0.701 54 D CB -0.320 40.484 40.800 0.006 0.000 0.555 54 D HN 0.185 nan 8.370 nan 0.000 0.808 55 K N -0.159 120.241 120.400 -0.001 0.000 2.440 55 K HA 0.131 4.437 4.320 -0.024 0.000 0.206 55 K C 1.439 178.038 176.600 -0.002 0.000 1.025 55 K CA -0.042 56.243 56.287 -0.004 0.000 1.135 55 K CB 0.545 33.039 32.500 -0.011 0.000 0.856 55 K HN 0.178 nan 8.250 nan 0.000 0.502 56 E N 1.290 121.490 120.200 -0.001 0.000 2.077 56 E HA -0.246 4.090 4.350 -0.024 0.000 0.193 56 E C 0.732 177.335 176.600 0.005 0.000 0.989 56 E CA 1.508 57.908 56.400 0.001 0.000 0.800 56 E CB 0.203 29.903 29.700 -0.001 0.000 0.746 56 E HN 0.201 nan 8.360 nan 0.000 0.452 57 D N 0.709 121.111 120.400 0.004 0.000 2.133 57 D HA -0.171 4.454 4.640 -0.024 0.000 0.195 57 D C 1.485 177.791 176.300 0.010 0.000 0.997 57 D CA 1.422 55.426 54.000 0.006 0.000 0.840 57 D CB -0.286 40.517 40.800 0.004 0.000 0.947 57 D HN 0.250 nan 8.370 nan 0.000 0.452 58 D N -0.940 119.466 120.400 0.010 0.000 2.117 58 D HA -0.065 4.560 4.640 -0.024 0.000 0.198 58 D C 1.999 178.319 176.300 0.032 0.000 0.982 58 D CA 1.075 55.083 54.000 0.012 0.000 0.828 58 D CB -0.481 40.320 40.800 0.001 0.000 0.967 58 D HN 0.177 nan 8.370 nan 0.000 0.464 59 T N 0.182 114.759 114.554 0.038 0.000 2.812 59 T HA -0.054 4.282 4.350 -0.024 0.000 0.264 59 T C 2.233 176.994 174.700 0.103 0.000 1.042 59 T CA 0.450 62.600 62.100 0.083 0.000 1.140 59 T CB -0.334 68.565 68.868 0.053 0.000 0.870 59 T HN -0.046 nan 8.240 nan 0.000 0.445 60 V N 1.434 121.373 119.914 0.043 0.000 2.392 60 V HA -0.121 3.985 4.120 -0.024 0.000 0.249 60 V C 2.740 178.834 176.094 0.000 0.000 1.059 60 V CA 2.096 64.403 62.300 0.012 0.000 1.051 60 V CB -1.099 30.723 31.823 -0.002 0.000 0.658 60 V HN 0.623 nan 8.190 nan 0.000 0.455 61 G N -1.860 106.948 108.800 0.014 0.000 2.426 61 G HA2 -0.152 3.793 3.960 -0.024 0.000 0.214 61 G HA3 -0.152 3.793 3.960 -0.024 0.000 0.214 61 G C 1.435 176.337 174.900 0.004 0.000 1.156 61 G CA 0.144 45.243 45.100 -0.002 0.000 0.802 61 G HN 0.416 nan 8.290 nan 0.000 0.534 62 Q N 0.626 120.466 119.800 0.068 0.000 2.135 62 Q HA -0.066 4.259 4.340 -0.024 0.000 0.204 62 Q C 2.888 178.987 176.000 0.165 0.000 0.981 62 Q CA 1.437 57.330 55.803 0.150 0.000 0.856 62 Q CB -0.456 28.415 28.738 0.223 0.000 0.902 62 Q HN 0.467 nan 8.270 nan 0.000 0.425 63 A N 0.824 123.669 122.820 0.041 0.000 1.872 63 A HA 0.008 4.314 4.320 -0.024 0.000 0.214 63 A C 2.330 179.760 177.584 -0.256 0.000 1.187 63 A CA 1.623 53.477 52.037 -0.304 0.000 0.614 63 A CB -0.606 18.210 19.000 -0.307 0.000 0.826 63 A HN 0.352 nan 8.150 nan 0.000 0.442 64 A N -0.206 122.482 122.820 -0.220 0.000 1.933 64 A HA -0.184 4.122 4.320 -0.024 0.000 0.218 64 A C 1.870 179.060 177.584 -0.656 0.000 1.175 64 A CA 2.158 53.970 52.037 -0.376 0.000 0.628 64 A CB -0.583 18.267 19.000 -0.249 0.000 0.814 64 A HN 0.491 nan 8.150 nan 0.000 0.444 65 D N -1.115 119.080 120.400 -0.341 0.000 2.149 65 D HA -0.073 4.553 4.640 -0.024 0.000 0.201 65 D C 1.972 178.206 176.300 -0.110 0.000 0.972 65 D CA 1.738 55.608 54.000 -0.217 0.000 0.835 65 D CB -0.167 40.591 40.800 -0.070 0.000 0.966 65 D HN 0.342 nan 8.370 nan 0.000 0.476 66 T N -0.216 114.310 114.554 -0.047 0.000 2.708 66 T HA -0.128 4.207 4.350 -0.024 0.000 0.266 66 T C 1.660 176.403 174.700 0.071 0.000 1.037 66 T CA 1.446 63.608 62.100 0.103 0.000 1.146 66 T CB -0.522 68.418 68.868 0.121 0.000 0.865 66 T HN 0.276 nan 8.240 nan 0.000 0.435 67 N N 0.345 119.008 118.700 -0.060 0.000 2.094 67 N HA -0.156 4.569 4.740 -0.024 0.000 0.191 67 N C 1.747 177.345 175.510 0.147 0.000 1.023 67 N CA 1.400 54.447 53.050 -0.004 0.000 0.857 67 N CB -0.233 38.219 38.487 -0.058 0.000 1.013 67 N HN 0.597 nan 8.380 nan 0.000 0.426 68 H N -0.946 118.155 119.070 0.052 0.000 2.389 68 H HA -0.008 4.534 4.556 -0.024 0.000 0.299 68 H C 2.357 177.750 175.328 0.109 0.000 1.081 68 H CA 0.591 56.679 56.048 0.067 0.000 1.345 68 H CB -0.108 29.680 29.762 0.043 0.000 1.393 68 H HN 0.306 nan 8.280 nan 0.000 0.520 69 G N 1.412 110.359 108.800 0.246 0.000 2.422 69 G HA2 -0.207 3.739 3.960 -0.024 0.000 0.218 69 G HA3 -0.207 3.739 3.960 -0.024 0.000 0.218 69 G C 1.562 176.644 174.900 0.304 0.000 1.146 69 G CA 1.112 46.371 45.100 0.265 0.000 0.769 69 G HN 0.568 nan 8.290 nan 0.000 0.547 70 I N -2.315 118.402 120.570 0.246 0.000 3.928 70 I HA 0.595 4.751 4.170 -0.024 0.000 0.335 70 I C 2.159 178.358 176.117 0.136 0.000 1.325 70 I CA 0.424 61.822 61.300 0.164 0.000 1.107 70 I CB 0.551 38.609 38.000 0.095 0.000 1.014 70 I HN 0.030 nan 8.210 nan 0.000 0.400 71 A N 0.897 123.819 122.820 0.170 0.000 2.015 71 A HA -0.077 4.228 4.320 -0.024 0.000 0.219 71 A C 1.729 179.312 177.584 -0.002 0.000 1.163 71 A CA 1.259 53.347 52.037 0.086 0.000 0.646 71 A CB -0.784 18.267 19.000 0.085 0.000 0.806 71 A HN 0.593 nan 8.150 nan 0.000 0.448 72 Y N -0.152 120.168 120.300 0.034 0.000 2.511 72 Y HA 0.073 4.608 4.550 -0.024 0.000 0.279 72 Y C 1.312 177.222 175.900 0.016 0.000 1.157 72 Y CA 0.683 58.796 58.100 0.021 0.000 1.300 72 Y CB 0.426 38.898 38.460 0.020 0.000 1.052 72 Y HN 0.400 nan 8.280 nan 0.000 0.529 73 D N -2.118 118.362 120.400 0.132 0.000 2.489 73 D HA 0.121 4.746 4.640 -0.024 0.000 0.231 73 D C 0.063 176.384 176.300 0.035 0.000 1.114 73 D CA 0.362 54.408 54.000 0.077 0.000 0.842 73 D CB 0.899 41.739 40.800 0.066 0.000 1.133 73 D HN 0.016 nan 8.370 nan 0.000 0.506 74 S N 0.173 115.888 115.700 0.025 0.000 2.543 74 S HA 0.198 4.653 4.470 -0.024 0.000 0.271 74 S C -0.192 174.409 174.600 0.002 0.000 1.148 74 S CA -0.573 57.632 58.200 0.009 0.000 0.914 74 S CB 1.328 64.527 63.200 -0.001 0.000 1.096 74 S HN -0.196 nan 8.310 nan 0.000 0.471 75 N N 1.921 120.620 118.700 -0.002 0.000 2.461 75 N HA 0.056 4.782 4.740 -0.024 0.000 0.188 75 N C 0.024 175.527 175.510 -0.011 0.000 1.134 75 N CA 0.360 53.406 53.050 -0.008 0.000 0.878 75 N CB -0.014 38.470 38.487 -0.005 0.000 0.972 75 N HN 0.589 nan 8.380 nan 0.000 0.456 76 T N 1.972 116.520 114.554 -0.010 0.000 2.871 76 T HA 0.058 4.394 4.350 -0.024 0.000 0.296 76 T C 0.660 175.338 174.700 -0.036 0.000 0.998 76 T CA 0.231 62.319 62.100 -0.020 0.000 1.162 76 T CB 0.449 69.305 68.868 -0.020 0.000 0.947 76 T HN 0.051 nan 8.240 nan 0.000 0.536 77 R N 2.660 123.132 120.500 -0.046 0.000 2.204 77 R HA 0.432 4.758 4.340 -0.024 0.000 0.341 77 R C -0.648 175.588 176.300 -0.108 0.000 1.035 77 R CA -0.573 55.487 56.100 -0.065 0.000 0.887 77 R CB 0.766 31.035 30.300 -0.052 0.000 1.114 77 R HN 0.365 nan 8.270 nan 0.000 0.473 78 V N 4.531 124.346 119.914 -0.165 0.000 2.481 78 V HA 0.503 4.609 4.120 -0.024 0.000 0.286 78 V C 0.307 176.220 176.094 -0.301 0.000 1.042 78 V CA -0.617 61.499 62.300 -0.306 0.000 0.928 78 V CB 1.153 32.694 31.823 -0.471 0.000 0.986 78 V HN 0.823 nan 8.190 nan 0.000 0.462 79 R N 2.659 122.967 120.500 -0.320 0.000 2.764 79 R HA 0.556 4.881 4.340 -0.024 0.000 0.270 79 R C -1.129 175.070 176.300 -0.169 0.000 1.014 79 R CA -0.921 55.047 56.100 -0.220 0.000 0.904 79 R CB 1.652 31.877 30.300 -0.126 0.000 1.236 79 R HN 0.521 nan 8.270 nan 0.000 0.466 80 Q N 1.171 120.921 119.800 -0.083 0.000 2.293 80 Q HA 0.508 4.833 4.340 -0.024 0.000 0.251 80 Q C -0.946 175.038 176.000 -0.026 0.000 0.930 80 Q CA 0.181 55.984 55.803 -0.000 0.000 0.893 80 Q CB 1.664 30.409 28.738 0.012 0.000 1.215 80 Q HN 0.843 nan 8.270 nan 0.000 0.425 85 Y N 0.027 120.292 120.300 -0.059 0.000 2.373 85 Y HA 0.084 4.619 4.550 -0.024 0.000 0.293 85 Y C 2.706 178.427 175.900 -0.299 0.000 1.129 85 Y CA 1.622 59.688 58.100 -0.056 0.000 1.226 85 Y CB 0.226 38.745 38.460 0.097 0.000 1.000 85 Y HN 0.688 nan 8.280 nan 0.000 0.549 86 E N 0.574 120.535 120.200 -0.398 0.000 2.130 86 E HA -0.242 4.094 4.350 -0.024 0.000 0.196 86 E C 1.101 177.510 176.600 -0.318 0.000 0.998 86 E CA 1.657 57.639 56.400 -0.696 0.000 0.806 86 E CB -0.058 29.431 29.700 -0.351 0.000 0.738 86 E HN 0.501 nan 8.360 nan 0.000 0.459 87 D N -0.425 119.865 120.400 -0.183 0.000 2.348 87 D HA -0.094 4.532 4.640 -0.024 0.000 0.216 87 D C 1.820 178.067 176.300 -0.088 0.000 0.970 87 D CA 1.369 55.300 54.000 -0.115 0.000 0.889 87 D CB 0.047 40.792 40.800 -0.091 0.000 0.912 87 D HN 0.359 nan 8.370 nan 0.000 0.524 88 T N -1.217 113.285 114.554 -0.087 0.000 3.055 88 T HA 0.170 4.506 4.350 -0.024 0.000 0.265 88 T C 1.161 175.840 174.700 -0.035 0.000 1.111 88 T CA 0.095 62.164 62.100 -0.051 0.000 1.118 88 T CB -0.056 68.793 68.868 -0.030 0.000 0.909 88 T HN 0.083 nan 8.240 nan 0.000 0.501 89 A N 1.004 123.808 122.820 -0.025 0.000 2.600 89 A HA 0.418 4.724 4.320 -0.024 0.000 0.244 89 A C 1.695 179.283 177.584 0.007 0.000 1.016 89 A CA 0.502 52.548 52.037 0.016 0.000 0.778 89 A CB -1.304 17.707 19.000 0.019 0.000 0.920 89 A HN 1.702 nan 8.150 nan 0.000 0.513 90 G N 2.093 110.906 108.800 0.022 0.000 2.132 90 G HA2 -0.171 3.774 3.960 -0.024 0.000 0.234 90 G HA3 -0.171 3.774 3.960 -0.024 0.000 0.234 90 G C 0.399 175.316 174.900 0.027 0.000 0.989 90 G CA 0.302 45.420 45.100 0.029 0.000 0.676 90 G HN 1.247 nan 8.290 nan 0.000 0.522 91 S N 0.262 115.967 115.700 0.009 0.000 2.572 91 S HA 0.330 4.785 4.470 -0.024 0.000 0.279 91 S C 1.092 175.736 174.600 0.073 0.000 1.341 91 S CA 0.034 58.245 58.200 0.018 0.000 1.043 91 S CB 1.049 64.233 63.200 -0.028 0.000 0.887 91 S HN 0.317 nan 8.310 nan 0.000 0.516 92 D N 0.872 121.317 120.400 0.076 0.000 2.197 92 D HA 0.083 4.709 4.640 -0.024 0.000 0.212 92 D C 0.124 176.500 176.300 0.127 0.000 0.963 92 D CA 1.061 55.118 54.000 0.096 0.000 0.864 92 D CB 0.332 41.174 40.800 0.071 0.000 1.009 92 D HN 0.244 nan 8.370 nan 0.000 0.479 93 V N 1.481 121.458 119.914 0.106 0.000 2.656 93 V HA 0.328 4.434 4.120 -0.024 0.000 0.307 93 V C -0.279 175.880 176.094 0.108 0.000 1.051 93 V CA -0.754 61.617 62.300 0.119 0.000 0.893 93 V CB 2.749 34.618 31.823 0.078 0.000 0.999 93 V HN -0.206 nan 8.190 nan 0.000 0.426 94 V N 4.806 124.813 119.914 0.156 0.000 2.378 94 V HA 0.383 4.488 4.120 -0.024 0.000 0.288 94 V C -0.169 175.985 176.094 0.101 0.000 1.016 94 V CA -0.693 61.674 62.300 0.112 0.000 0.840 94 V CB 1.796 33.693 31.823 0.124 0.000 0.994 94 V HN 0.608 nan 8.190 nan 0.000 0.431 95 V N 6.672 126.613 119.914 0.044 0.000 2.389 95 V HA 0.342 4.447 4.120 -0.024 0.000 0.264 95 V C 0.203 176.300 176.094 0.005 0.000 1.049 95 V CA -0.069 62.238 62.300 0.011 0.000 0.932 95 V CB 0.811 32.612 31.823 -0.036 0.000 1.011 95 V HN 0.653 nan 8.190 nan 0.000 0.475 96 I N 5.435 126.023 120.570 0.029 0.000 2.304 96 I HA 0.283 4.438 4.170 -0.024 0.000 0.291 96 I C 1.061 177.181 176.117 0.006 0.000 1.018 96 I CA 0.022 61.342 61.300 0.033 0.000 1.260 96 I CB 1.402 39.448 38.000 0.076 0.000 1.390 96 I HN 0.754 nan 8.210 nan 0.000 0.475 97 T N 1.268 115.812 114.554 -0.017 0.000 3.043 97 T HA 0.403 4.739 4.350 -0.024 0.000 0.272 97 T C 0.590 175.281 174.700 -0.015 0.000 0.990 97 T CA -0.334 61.748 62.100 -0.031 0.000 0.897 97 T CB 0.378 69.197 68.868 -0.081 0.000 1.111 97 T HN 0.511 nan 8.240 nan 0.000 0.529 98 A N 0.602 123.426 122.820 0.005 0.000 2.327 98 A HA 0.822 5.128 4.320 -0.024 0.000 0.255 98 A C 0.835 178.433 177.584 0.023 0.000 1.099 98 A CA 0.216 52.260 52.037 0.012 0.000 0.801 98 A CB -0.295 18.727 19.000 0.036 0.000 1.062 98 A HN 1.367 nan 8.150 nan 0.000 0.496 99 G N -1.217 107.595 108.800 0.020 0.000 2.347 99 G HA2 0.426 4.371 3.960 -0.024 0.000 0.303 99 G HA3 0.426 4.371 3.960 -0.024 0.000 0.303 99 G C -1.099 173.808 174.900 0.013 0.000 1.481 99 G CA -0.757 44.357 45.100 0.022 0.000 0.914 99 G HN 0.782 nan 8.290 nan 0.000 0.638 100 I N 2.006 122.584 120.570 0.013 0.000 2.440 100 I HA 0.353 4.509 4.170 -0.024 0.000 0.294 100 I C -1.531 174.589 176.117 0.004 0.000 0.995 100 I CA -1.891 59.413 61.300 0.007 0.000 1.306 100 I CB 1.635 39.639 38.000 0.007 0.000 1.407 100 I HN 0.241 nan 8.210 nan 0.000 0.501 101 P HA 0.054 nan 4.420 nan 0.000 0.267 101 P C -0.484 176.815 177.300 -0.002 0.000 1.205 101 P CA -0.312 62.786 63.100 -0.003 0.000 0.765 101 P CB 0.570 32.265 31.700 -0.007 0.000 0.828 102 R N 3.001 123.501 120.500 -0.001 0.000 2.570 102 R HA 0.034 4.360 4.340 -0.024 0.000 0.277 102 R C 0.464 176.761 176.300 -0.005 0.000 1.039 102 R CA 0.097 56.196 56.100 -0.003 0.000 1.065 102 R CB 0.381 30.680 30.300 -0.002 0.000 0.964 102 R HN 0.497 nan 8.270 nan 0.000 0.428 106 G N 0.523 109.318 108.800 -0.009 0.000 2.179 106 G HA2 -0.256 3.690 3.960 -0.024 0.000 0.260 106 G HA3 -0.256 3.690 3.960 -0.024 0.000 0.260 106 G C 0.134 175.027 174.900 -0.011 0.000 0.977 106 G CA 0.261 45.355 45.100 -0.009 0.000 0.641 106 G HN 0.739 nan 8.290 nan 0.000 0.533 107 Q N 1.955 121.749 119.800 -0.011 0.000 2.295 107 Q HA 0.446 4.772 4.340 -0.024 0.000 0.259 107 Q C 1.086 177.077 176.000 -0.013 0.000 0.976 107 Q CA 0.449 56.245 55.803 -0.012 0.000 0.923 107 Q CB 0.679 29.411 28.738 -0.010 0.000 1.185 107 Q HN 0.568 nan 8.270 nan 0.000 0.410 108 T N -0.459 114.086 114.554 -0.016 0.000 2.813 108 T HA 0.113 4.448 4.350 -0.024 0.000 0.297 108 T C 1.098 175.788 174.700 -0.017 0.000 1.036 108 T CA -0.565 61.525 62.100 -0.017 0.000 1.044 108 T CB 0.984 69.840 68.868 -0.019 0.000 0.993 108 T HN 0.800 nan 8.240 nan 0.000 0.535 109 R N 0.637 121.127 120.500 -0.017 0.000 2.115 109 R HA 0.007 4.333 4.340 -0.024 0.000 0.230 109 R C 1.959 178.250 176.300 -0.015 0.000 1.111 109 R CA 1.244 57.337 56.100 -0.013 0.000 0.976 109 R CB -0.583 29.710 30.300 -0.012 0.000 0.870 109 R HN 0.754 nan 8.270 nan 0.000 0.445 110 I N 1.358 121.915 120.570 -0.022 0.000 2.439 110 I HA -0.187 3.969 4.170 -0.024 0.000 0.251 110 I C 2.116 178.209 176.117 -0.040 0.000 1.139 110 I CA 1.164 62.444 61.300 -0.033 0.000 1.438 110 I CB -0.361 37.618 38.000 -0.035 0.000 1.085 110 I HN 0.326 nan 8.210 nan 0.000 0.427 111 D N 0.967 121.349 120.400 -0.031 0.000 2.149 111 D HA -0.157 4.468 4.640 -0.024 0.000 0.201 111 D C 2.150 178.435 176.300 -0.026 0.000 0.972 111 D CA 1.000 54.982 54.000 -0.030 0.000 0.835 111 D CB 0.211 40.997 40.800 -0.024 0.000 0.966 111 D HN 0.176 nan 8.370 nan 0.000 0.476 112 L N 1.041 122.253 121.223 -0.019 0.000 2.093 112 L HA -0.026 4.300 4.340 -0.024 0.000 0.208 112 L C 2.275 179.137 176.870 -0.013 0.000 1.085 112 L CA 1.945 56.779 54.840 -0.011 0.000 0.755 112 L CB -0.797 41.261 42.059 -0.003 0.000 0.904 112 L HN -0.017 nan 8.230 nan 0.000 0.435 113 A N -0.395 122.412 122.820 -0.022 0.000 1.902 113 A HA -0.081 4.224 4.320 -0.024 0.000 0.217 113 A C 2.382 179.925 177.584 -0.069 0.000 1.181 113 A CA 1.510 53.526 52.037 -0.035 0.000 0.623 113 A CB -1.659 17.315 19.000 -0.043 0.000 0.818 113 A HN 0.517 nan 8.150 nan 0.000 0.443 114 G N -0.376 108.378 108.800 -0.076 0.000 2.503 114 G HA2 -0.308 3.637 3.960 -0.024 0.000 0.221 114 G HA3 -0.308 3.637 3.960 -0.024 0.000 0.221 114 G C 1.149 176.017 174.900 -0.053 0.000 1.131 114 G CA 1.530 46.581 45.100 -0.081 0.000 0.756 114 G HN 0.489 nan 8.290 nan 0.000 0.572 115 D N -0.050 120.332 120.400 -0.030 0.000 2.201 115 D HA 0.001 4.627 4.640 -0.024 0.000 0.209 115 D C 2.282 178.584 176.300 0.002 0.000 0.961 115 D CA 0.317 54.310 54.000 -0.012 0.000 0.861 115 D CB -0.202 40.594 40.800 -0.007 0.000 0.997 115 D HN 0.100 nan 8.370 nan 0.000 0.486 116 N N 0.641 119.345 118.700 0.007 0.000 2.457 116 N HA 0.004 4.730 4.740 -0.024 0.000 0.180 116 N C 1.572 177.112 175.510 0.049 0.000 1.050 116 N CA 0.526 53.593 53.050 0.029 0.000 0.906 116 N CB 0.130 38.639 38.487 0.036 0.000 0.968 116 N HN 0.068 nan 8.380 nan 0.000 0.445 117 A N 1.939 124.771 122.820 0.021 0.000 1.883 117 A HA -0.071 4.235 4.320 -0.024 0.000 0.217 117 A C -0.205 177.476 177.584 0.162 0.000 1.186 117 A CA 1.308 53.383 52.037 0.064 0.000 0.624 117 A CB -1.390 17.468 19.000 -0.237 0.000 0.822 117 A HN 0.186 nan 8.150 nan 0.000 0.444 118 P HA -0.083 nan 4.420 nan 0.000 0.217 118 P C 1.387 178.730 177.300 0.071 0.000 1.151 118 P CA 0.747 63.898 63.100 0.085 0.000 0.828 118 P CB -0.096 31.630 31.700 0.044 0.000 0.788 119 I N -1.712 118.897 120.570 0.065 0.000 2.127 119 I HA -0.270 3.885 4.170 -0.024 0.000 0.241 119 I C 2.236 178.397 176.117 0.073 0.000 1.075 119 I CA 1.483 62.819 61.300 0.061 0.000 1.334 119 I CB -0.681 37.352 38.000 0.056 0.000 1.040 119 I HN -0.051 nan 8.210 nan 0.000 0.405 120 M N 0.384 120.043 119.600 0.098 0.000 2.089 120 M HA -0.274 4.192 4.480 -0.024 0.000 0.257 120 M C 2.158 178.501 176.300 0.071 0.000 1.071 120 M CA 1.890 57.255 55.300 0.109 0.000 1.096 120 M CB -1.322 31.379 32.600 0.169 0.000 1.330 120 M HN 0.274 nan 8.290 nan 0.000 0.403 121 E N -0.546 119.693 120.200 0.066 0.000 2.106 121 E HA -0.192 4.144 4.350 -0.024 0.000 0.192 121 E C 1.755 178.348 176.600 -0.012 0.000 0.984 121 E CA 1.002 57.402 56.400 0.001 0.000 0.806 121 E CB -0.057 29.649 29.700 0.011 0.000 0.750 121 E HN 0.420 nan 8.360 nan 0.000 0.458 122 D N 0.754 121.153 120.400 -0.002 0.000 2.097 122 D HA -0.108 4.518 4.640 -0.024 0.000 0.197 122 D C 1.894 178.140 176.300 -0.091 0.000 0.984 122 D CA 0.787 54.763 54.000 -0.041 0.000 0.826 122 D CB -0.074 40.715 40.800 -0.017 0.000 0.973 122 D HN 0.086 nan 8.370 nan 0.000 0.460 123 I N 0.443 120.994 120.570 -0.031 0.000 2.151 123 I HA -0.312 3.844 4.170 -0.024 0.000 0.243 123 I C 2.596 178.680 176.117 -0.055 0.000 1.080 123 I CA 1.267 62.553 61.300 -0.024 0.000 1.339 123 I CB -0.308 37.765 38.000 0.120 0.000 1.039 123 I HN 0.138 nan 8.210 nan 0.000 0.409 124 Q N 0.022 119.833 119.800 0.018 0.000 2.124 124 Q HA -0.222 4.103 4.340 -0.024 0.000 0.202 124 Q C 2.336 178.338 176.000 0.002 0.000 0.977 124 Q CA 1.877 57.720 55.803 0.066 0.000 0.850 124 Q CB -0.001 28.775 28.738 0.063 0.000 0.901 124 Q HN 0.385 nan 8.270 nan 0.000 0.429 125 S N -0.768 114.893 115.700 -0.065 0.000 2.368 125 S HA -0.122 4.334 4.470 -0.024 0.000 0.224 125 S C 1.984 176.482 174.600 -0.171 0.000 1.029 125 S CA 1.510 59.651 58.200 -0.098 0.000 0.988 125 S CB -0.180 62.962 63.200 -0.096 0.000 0.838 125 S HN 0.424 nan 8.310 nan 0.000 0.462 126 S N 1.293 116.807 115.700 -0.310 0.000 2.368 126 S HA 0.040 4.495 4.470 -0.024 0.000 0.225 126 S C 1.760 176.161 174.600 -0.331 0.000 1.030 126 S CA 1.274 59.150 58.200 -0.541 0.000 0.999 126 S CB -0.424 61.977 63.200 -1.333 0.000 0.844 126 S HN 0.437 nan 8.310 nan 0.000 0.459 127 L N 1.338 122.447 121.223 -0.189 0.000 2.027 127 L HA -0.114 4.212 4.340 -0.024 0.000 0.206 127 L C 2.046 178.888 176.870 -0.046 0.000 1.074 127 L CA 1.094 55.910 54.840 -0.041 0.000 0.745 127 L CB -0.633 41.335 42.059 -0.152 0.000 0.898 127 L HN 0.140 nan 8.230 nan 0.000 0.433 128 D N 0.198 120.608 120.400 0.017 0.000 2.311 128 D HA -0.193 4.433 4.640 -0.024 0.000 0.212 128 D C 1.926 178.195 176.300 -0.052 0.000 0.972 128 D CA 1.168 55.203 54.000 0.059 0.000 0.887 128 D CB -0.055 40.776 40.800 0.052 0.000 0.915 128 D HN 0.602 nan 8.370 nan 0.000 0.497 129 E N -0.663 119.425 120.200 -0.186 0.000 2.358 129 E HA -0.119 4.217 4.350 -0.024 0.000 0.195 129 E C 0.830 177.173 176.600 -0.429 0.000 1.010 129 E CA 0.815 57.003 56.400 -0.353 0.000 0.856 129 E CB -0.081 29.314 29.700 -0.508 0.000 0.795 129 E HN 0.416 nan 8.360 nan 0.000 0.504 130 H N -0.583 118.486 119.070 -0.002 0.000 3.233 130 H HA 0.387 4.929 4.556 -0.024 0.000 0.263 130 H C -0.234 175.091 175.328 -0.005 0.000 1.168 130 H CA -0.209 55.840 56.048 0.002 0.000 1.159 130 H CB 0.595 30.363 29.762 0.010 0.000 1.593 130 H HN 0.091 nan 8.280 nan 0.000 0.580 131 N N 0.711 119.458 118.700 0.078 0.000 3.157 131 N HA 0.064 4.789 4.740 -0.024 0.000 0.291 131 N C -0.981 174.618 175.510 0.147 0.000 1.515 131 N CA -0.857 52.240 53.050 0.078 0.000 0.807 131 N CB 1.727 40.175 38.487 -0.065 0.000 1.672 131 N HN 0.071 nan 8.380 nan 0.000 0.592 132 D N 0.099 120.613 120.400 0.191 0.000 2.382 132 D HA 0.115 4.741 4.640 -0.024 0.000 0.240 132 D C -0.808 175.648 176.300 0.260 0.000 1.146 132 D CA 0.454 54.537 54.000 0.138 0.000 0.897 132 D CB 0.569 41.394 40.800 0.042 0.000 1.197 132 D HN 0.494 nan 8.370 nan 0.000 0.432 133 Y N -2.573 117.745 120.300 0.030 0.000 2.732 133 Y HA 0.496 5.034 4.550 -0.020 0.000 0.342 133 Y C -1.733 174.186 175.900 0.032 0.000 1.203 133 Y CA -1.422 56.698 58.100 0.034 0.000 1.092 133 Y CB 0.475 38.961 38.460 0.043 0.000 1.345 133 Y HN 0.264 nan 8.280 nan 0.000 0.458 134 I N 2.982 123.620 120.570 0.113 0.000 2.377 134 I HA 0.584 4.740 4.170 -0.024 0.000 0.293 134 I C -0.321 175.870 176.117 0.123 0.000 0.987 134 I CA -0.604 60.716 61.300 0.033 0.000 1.185 134 I CB 1.926 39.952 38.000 0.043 0.000 1.341 134 I HN 0.732 nan 8.210 nan 0.000 0.455 135 S N 6.791 122.531 115.700 0.066 0.000 2.501 135 S HA 0.755 5.210 4.470 -0.024 0.000 0.301 135 S C -0.829 173.819 174.600 0.080 0.000 1.096 135 S CA -0.769 57.512 58.200 0.136 0.000 1.063 135 S CB 2.113 65.398 63.200 0.142 0.000 1.042 135 S HN 0.433 nan 8.310 nan 0.000 0.494 136 L N 2.533 123.806 121.223 0.083 0.000 2.427 136 L HA 0.533 4.859 4.340 -0.024 0.000 0.264 136 L C -0.759 176.148 176.870 0.061 0.000 0.989 136 L CA 0.085 54.965 54.840 0.066 0.000 0.865 136 L CB 1.348 43.437 42.059 0.050 0.000 1.209 136 L HN 0.927 nan 8.230 nan 0.000 0.430 137 T N 2.021 116.622 114.554 0.078 0.000 2.771 137 T HA 0.354 4.690 4.350 -0.024 0.000 0.281 137 T C 1.172 175.928 174.700 0.094 0.000 0.982 137 T CA 0.187 62.332 62.100 0.074 0.000 0.978 137 T CB 1.397 70.314 68.868 0.082 0.000 0.930 137 T HN 0.704 nan 8.240 nan 0.000 0.447 138 T N -0.445 114.145 114.554 0.060 0.000 3.051 138 T HA 0.086 4.422 4.350 -0.024 0.000 0.255 138 T C 1.020 175.771 174.700 0.085 0.000 1.085 138 T CA -0.223 61.926 62.100 0.082 0.000 1.109 138 T CB 0.005 68.881 68.868 0.014 0.000 0.921 138 T HN 0.407 nan 8.240 nan 0.000 0.488 139 S N 2.525 118.266 115.700 0.068 0.000 2.558 139 S HA 0.173 4.628 4.470 -0.024 0.000 0.293 139 S C -0.077 174.574 174.600 0.086 0.000 1.292 139 S CA -0.316 57.925 58.200 0.067 0.000 1.063 139 S CB 0.041 63.280 63.200 0.066 0.000 0.831 139 S HN 0.596 nan 8.310 nan 0.000 0.499 140 N N 2.251 120.999 118.700 0.081 0.000 2.384 140 N HA 0.417 5.143 4.740 -0.024 0.000 0.301 140 N C -2.796 172.752 175.510 0.064 0.000 1.133 140 N CA -1.934 51.171 53.050 0.092 0.000 0.853 140 N CB 1.247 39.791 38.487 0.095 0.000 1.241 140 N HN 0.335 nan 8.380 nan 0.000 0.502 141 P HA 0.008 nan 4.420 nan 0.000 0.276 141 P C 0.944 178.305 177.300 0.101 0.000 1.253 141 P CA -0.218 62.929 63.100 0.078 0.000 0.766 141 P CB 0.964 32.695 31.700 0.050 0.000 0.845 142 V N 2.159 122.150 119.914 0.130 0.000 2.255 142 V HA -0.250 3.856 4.120 -0.024 0.000 0.247 142 V C 1.855 178.008 176.094 0.099 0.000 1.051 142 V CA 1.890 64.259 62.300 0.115 0.000 1.018 142 V CB -1.403 30.482 31.823 0.104 0.000 0.641 142 V HN 0.384 nan 8.190 nan 0.000 0.445 143 D N 0.453 120.913 120.400 0.099 0.000 2.149 143 D HA -0.115 4.510 4.640 -0.024 0.000 0.198 143 D C 2.247 178.609 176.300 0.103 0.000 0.990 143 D CA 1.681 55.733 54.000 0.086 0.000 0.839 143 D CB -0.041 40.818 40.800 0.099 0.000 0.948 143 D HN 0.428 nan 8.370 nan 0.000 0.460 144 L N 0.429 121.730 121.223 0.129 0.000 2.044 144 L HA -0.084 4.241 4.340 -0.024 0.000 0.205 144 L C 2.687 179.696 176.870 0.233 0.000 1.075 144 L CA 0.520 55.479 54.840 0.198 0.000 0.747 144 L CB -0.332 41.821 42.059 0.158 0.000 0.903 144 L HN -0.004 nan 8.230 nan 0.000 0.435 145 L N -0.120 121.205 121.223 0.170 0.000 2.083 145 L HA -0.221 4.105 4.340 -0.024 0.000 0.209 145 L C 2.311 179.300 176.870 0.198 0.000 1.083 145 L CA 1.415 56.369 54.840 0.190 0.000 0.752 145 L CB -0.559 41.582 42.059 0.137 0.000 0.899 145 L HN 0.382 nan 8.230 nan 0.000 0.433 146 N N 0.354 119.137 118.700 0.139 0.000 2.142 146 N HA -0.193 4.532 4.740 -0.024 0.000 0.186 146 N C 1.975 177.550 175.510 0.108 0.000 1.023 146 N CA 1.054 54.167 53.050 0.104 0.000 0.852 146 N CB -0.030 38.492 38.487 0.059 0.000 0.998 146 N HN 0.038 nan 8.380 nan 0.000 0.424 147 R N -0.915 119.639 120.500 0.091 0.000 2.113 147 R HA -0.244 4.081 4.340 -0.024 0.000 0.244 147 R C 2.024 178.403 176.300 0.132 0.000 1.142 147 R CA 1.959 58.080 56.100 0.036 0.000 0.953 147 R CB -0.492 29.709 30.300 -0.164 0.000 0.860 147 R HN 0.462 nan 8.270 nan 0.000 0.438 148 H N 0.245 119.418 119.070 0.172 0.000 2.357 148 H HA -0.046 4.495 4.556 -0.025 0.000 0.301 148 H C 1.976 177.385 175.328 0.135 0.000 1.082 148 H CA 1.811 58.016 56.048 0.261 0.000 1.342 148 H CB -0.302 29.635 29.762 0.292 0.000 1.389 148 H HN 0.131 nan 8.280 nan 0.000 0.511 149 L N -0.711 120.568 121.223 0.094 0.000 2.081 149 L HA -0.251 4.075 4.340 -0.024 0.000 0.212 149 L C 2.273 179.144 176.870 0.003 0.000 1.080 149 L CA 1.724 56.571 54.840 0.011 0.000 0.754 149 L CB -0.618 41.483 42.059 0.070 0.000 0.893 149 L HN 0.353 nan 8.230 nan 0.000 0.433 150 Y N 0.915 121.174 120.300 -0.068 0.000 2.133 150 Y HA -0.221 4.312 4.550 -0.028 0.000 0.287 150 Y C 2.572 178.416 175.900 -0.094 0.000 1.134 150 Y CA 1.558 59.603 58.100 -0.090 0.000 1.133 150 Y CB -0.144 38.257 38.460 -0.099 0.000 0.987 150 Y HN 0.122 nan 8.280 nan 0.000 0.502 151 E N 0.228 120.265 120.200 -0.272 0.000 2.204 151 E HA -0.142 4.193 4.350 -0.024 0.000 0.195 151 E C 2.209 178.643 176.600 -0.277 0.000 0.990 151 E CA 1.078 57.280 56.400 -0.331 0.000 0.821 151 E CB -0.437 29.246 29.700 -0.028 0.000 0.750 151 E HN 0.599 nan 8.360 nan 0.000 0.477 152 A N 1.122 123.779 122.820 -0.272 0.000 2.030 152 A HA 0.236 4.542 4.320 -0.024 0.000 0.215 152 A C 1.520 178.985 177.584 -0.198 0.000 1.164 152 A CA 0.933 52.816 52.037 -0.257 0.000 0.697 152 A CB -0.129 18.612 19.000 -0.432 0.000 0.827 152 A HN 0.224 nan 8.150 nan 0.000 0.457 153 G N -1.343 107.337 108.800 -0.201 0.000 2.583 153 G HA2 0.398 4.344 3.960 -0.024 0.000 0.280 153 G HA3 0.398 4.344 3.960 -0.024 0.000 0.280 153 G C -0.434 174.356 174.900 -0.183 0.000 1.376 153 G CA 0.250 45.263 45.100 -0.146 0.000 1.043 153 G HN 0.062 nan 8.290 nan 0.000 0.538 154 D N -1.579 118.743 120.400 -0.131 0.000 2.479 154 D HA 0.172 4.797 4.640 -0.024 0.000 0.218 154 D C 0.755 177.004 176.300 -0.084 0.000 1.177 154 D CA -0.290 53.641 54.000 -0.115 0.000 0.830 154 D CB 0.258 41.013 40.800 -0.074 0.000 1.014 154 D HN 0.163 nan 8.370 nan 0.000 0.503 155 R N 0.066 120.517 120.500 -0.081 0.000 2.500 155 R HA 0.404 4.729 4.340 -0.024 0.000 0.275 155 R C 0.205 176.541 176.300 0.061 0.000 1.051 155 R CA -0.473 55.598 56.100 -0.048 0.000 1.088 155 R CB 1.303 31.530 30.300 -0.121 0.000 1.063 155 R HN -0.022 nan 8.270 nan 0.000 0.511 156 S N 1.013 116.743 115.700 0.051 0.000 2.563 156 S HA -0.042 4.414 4.470 -0.024 0.000 0.284 156 S C 1.625 176.262 174.600 0.062 0.000 1.331 156 S CA -0.249 58.008 58.200 0.097 0.000 1.047 156 S CB 0.524 63.733 63.200 0.014 0.000 0.859 156 S HN 0.656 nan 8.310 nan 0.000 0.514 157 R N 2.408 122.862 120.500 -0.077 0.000 2.127 157 R HA -0.161 4.164 4.340 -0.024 0.000 0.238 157 R C 1.089 177.247 176.300 -0.237 0.000 1.134 157 R CA 1.970 57.810 56.100 -0.432 0.000 0.975 157 R CB -0.547 29.338 30.300 -0.692 0.000 0.865 157 R HN 0.568 nan 8.270 nan 0.000 0.447 158 E N 1.155 121.269 120.200 -0.145 0.000 2.204 158 E HA -0.157 4.178 4.350 -0.024 0.000 0.195 158 E C 1.844 178.394 176.600 -0.083 0.000 0.990 158 E CA 1.349 57.685 56.400 -0.106 0.000 0.821 158 E CB -0.031 29.623 29.700 -0.076 0.000 0.750 158 E HN 0.552 nan 8.360 nan 0.000 0.477 159 Q N -0.258 119.495 119.800 -0.078 0.000 2.398 159 Q HA 0.070 4.395 4.340 -0.024 0.000 0.204 159 Q C -0.303 175.648 176.000 -0.082 0.000 0.932 159 Q CA 0.262 56.016 55.803 -0.080 0.000 0.916 159 Q CB 0.912 29.587 28.738 -0.107 0.000 1.024 159 Q HN 0.094 nan 8.270 nan 0.000 0.504 160 V N 2.442 122.312 119.914 -0.072 0.000 2.240 160 V HA 0.328 4.434 4.120 -0.024 0.000 0.265 160 V C -0.306 175.756 176.094 -0.054 0.000 1.073 160 V CA -0.197 62.077 62.300 -0.044 0.000 0.857 160 V CB 0.249 32.081 31.823 0.016 0.000 1.114 160 V HN 0.122 nan 8.190 nan 0.000 0.469 161 I N 3.011 123.566 120.570 -0.026 0.000 2.404 161 I HA 0.681 4.837 4.170 -0.024 0.000 0.293 161 I C 0.813 176.940 176.117 0.016 0.000 0.992 161 I CA -0.469 60.817 61.300 -0.023 0.000 1.149 161 I CB 1.919 39.909 38.000 -0.015 0.000 1.315 161 I HN 0.567 nan 8.210 nan 0.000 0.446 162 G N 5.292 114.093 108.800 0.001 0.000 2.335 162 G HA2 0.482 4.428 3.960 -0.024 0.000 0.316 162 G HA3 0.482 4.428 3.960 -0.024 0.000 0.316 162 G C -1.161 173.759 174.900 0.033 0.000 1.129 162 G CA -0.337 44.781 45.100 0.029 0.000 0.899 162 G HN 0.462 nan 8.290 nan 0.000 0.448 163 F N 2.644 122.549 119.950 -0.075 0.000 2.384 163 F HA 0.611 5.124 4.527 -0.024 0.000 0.338 163 F C 0.991 176.661 175.800 -0.217 0.000 1.103 163 F CA 1.133 59.065 58.000 -0.115 0.000 1.157 163 F CB 1.936 40.881 39.000 -0.092 0.000 1.167 163 F HN 0.660 nan 8.300 nan 0.000 0.529 164 G N 2.641 110.825 108.800 -1.027 0.000 4.081 164 G HA2 -0.059 3.887 3.960 -0.024 0.000 0.192 164 G HA3 -0.059 3.887 3.960 -0.024 0.000 0.192 164 G C 1.253 175.699 174.900 -0.757 0.000 0.917 164 G CA 0.196 44.645 45.100 -1.085 0.000 0.915 164 G HN 1.080 nan 8.290 nan 0.000 0.330 165 G N 1.057 109.566 108.800 -0.485 0.000 2.503 165 G HA2 -0.205 3.740 3.960 -0.024 0.000 0.221 165 G HA3 -0.205 3.740 3.960 -0.024 0.000 0.221 165 G C 1.679 176.414 174.900 -0.275 0.000 1.131 165 G CA 1.983 46.917 45.100 -0.276 0.000 0.756 165 G HN 0.613 nan 8.290 nan 0.000 0.572 166 R N -0.015 120.203 120.500 -0.471 0.000 2.189 166 R HA 0.142 4.467 4.340 -0.024 0.000 0.218 166 R C 2.148 178.386 176.300 -0.103 0.000 1.074 166 R CA 0.878 56.830 56.100 -0.247 0.000 0.991 166 R CB -0.584 29.595 30.300 -0.201 0.000 0.883 166 R HN 0.388 nan 8.270 nan 0.000 0.457 167 L N -0.004 121.088 121.223 -0.217 0.000 2.145 167 L HA 0.103 4.428 4.340 -0.024 0.000 0.201 167 L C 1.101 178.014 176.870 0.072 0.000 1.075 167 L CA 1.781 56.642 54.840 0.036 0.000 0.773 167 L CB -0.566 41.569 42.059 0.126 0.000 0.936 167 L HN 0.054 nan 8.230 nan 0.000 0.451 168 D N -0.301 120.121 120.400 0.037 0.000 2.133 168 D HA -0.192 4.434 4.640 -0.024 0.000 0.195 168 D C 2.169 178.527 176.300 0.098 0.000 0.997 168 D CA 1.782 55.826 54.000 0.073 0.000 0.840 168 D CB -0.183 40.641 40.800 0.040 0.000 0.947 168 D HN 0.362 nan 8.370 nan 0.000 0.452 169 S N 0.354 116.108 115.700 0.090 0.000 2.383 169 S HA -0.069 4.386 4.470 -0.024 0.000 0.227 169 S C 2.104 176.823 174.600 0.198 0.000 1.026 169 S CA 0.913 59.219 58.200 0.177 0.000 0.981 169 S CB -0.135 63.138 63.200 0.122 0.000 0.818 169 S HN 0.382 nan 8.310 nan 0.000 0.472 170 A N 2.196 125.113 122.820 0.161 0.000 1.865 170 A HA -0.141 4.164 4.320 -0.024 0.000 0.217 170 A C 2.143 179.852 177.584 0.208 0.000 1.191 170 A CA 1.423 53.562 52.037 0.170 0.000 0.623 170 A CB -0.524 18.572 19.000 0.159 0.000 0.826 170 A HN 0.416 nan 8.150 nan 0.000 0.444 171 R N -2.076 118.552 120.500 0.213 0.000 2.096 171 R HA -0.120 4.205 4.340 -0.024 0.000 0.235 171 R C 1.993 178.481 176.300 0.313 0.000 1.127 171 R CA 1.538 57.789 56.100 0.252 0.000 0.968 171 R CB -0.460 29.959 30.300 0.199 0.000 0.861 171 R HN 0.584 nan 8.270 nan 0.000 0.440 172 F N 1.690 121.695 119.950 0.090 0.000 2.146 172 F HA -0.082 4.430 4.527 -0.024 0.000 0.298 172 F C 2.035 177.873 175.800 0.064 0.000 1.096 172 F CA 1.351 59.375 58.000 0.039 0.000 1.275 172 F CB -0.113 38.864 39.000 -0.038 0.000 1.008 172 F HN -0.207 nan 8.300 nan 0.000 0.480 173 R N -1.558 118.972 120.500 0.050 0.000 2.092 173 R HA -0.197 4.128 4.340 -0.024 0.000 0.231 173 R C 2.177 178.507 176.300 0.050 0.000 1.119 173 R CA 1.629 57.700 56.100 -0.049 0.000 0.970 173 R CB -0.939 29.378 30.300 0.028 0.000 0.864 173 R HN 0.417 nan 8.270 nan 0.000 0.440 174 Y N 1.538 121.865 120.300 0.045 0.000 2.200 174 Y HA -0.206 4.329 4.550 -0.024 0.000 0.290 174 Y C 2.047 177.991 175.900 0.073 0.000 1.137 174 Y CA 1.445 59.582 58.100 0.061 0.000 1.163 174 Y CB -0.297 38.212 38.460 0.081 0.000 0.988 174 Y HN -0.101 nan 8.280 nan 0.000 0.518 175 V N -1.550 118.318 119.914 -0.076 0.000 2.548 175 V HA -0.178 3.928 4.120 -0.024 0.000 0.249 175 V C 2.204 178.256 176.094 -0.070 0.000 1.055 175 V CA 1.655 63.865 62.300 -0.151 0.000 1.065 175 V CB -1.104 30.755 31.823 0.060 0.000 0.681 175 V HN 0.431 nan 8.190 nan 0.000 0.462 176 L N 2.034 123.238 121.223 -0.032 0.000 2.017 176 L HA -0.152 4.174 4.340 -0.024 0.000 0.208 176 L C 3.120 180.058 176.870 0.114 0.000 1.073 176 L CA 2.131 57.012 54.840 0.069 0.000 0.745 176 L CB -0.849 41.133 42.059 -0.129 0.000 0.894 176 L HN 0.619 nan 8.230 nan 0.000 0.432 177 S N -0.562 115.131 115.700 -0.013 0.000 2.374 177 S HA -0.234 4.221 4.470 -0.024 0.000 0.227 177 S C 1.840 176.434 174.600 -0.009 0.000 1.037 177 S CA 1.330 59.531 58.200 0.002 0.000 1.024 177 S CB -0.399 62.799 63.200 -0.003 0.000 0.861 177 S HN 0.391 nan 8.310 nan 0.000 0.456 178 E N 1.241 121.358 120.200 -0.139 0.000 2.051 178 E HA -0.150 4.185 4.350 -0.024 0.000 0.192 178 E C 2.181 178.761 176.600 -0.032 0.000 0.991 178 E CA 1.642 57.968 56.400 -0.122 0.000 0.799 178 E CB -0.531 29.025 29.700 -0.241 0.000 0.748 178 E HN 0.753 nan 8.360 nan 0.000 0.449 179 E N 0.124 120.324 120.200 -0.000 0.000 2.072 179 E HA -0.118 4.218 4.350 -0.024 0.000 0.191 179 E C 1.475 178.022 176.600 -0.089 0.000 0.985 179 E CA 0.988 57.357 56.400 -0.051 0.000 0.801 179 E CB -0.307 29.359 29.700 -0.056 0.000 0.750 179 E HN 0.190 nan 8.360 nan 0.000 0.452 180 F N 0.415 120.358 119.950 -0.012 0.000 2.765 180 F HA 0.171 4.684 4.527 -0.024 0.000 0.302 180 F C 0.389 176.177 175.800 -0.019 0.000 1.111 180 F CA 0.502 58.494 58.000 -0.013 0.000 1.359 180 F CB 0.222 39.215 39.000 -0.011 0.000 1.097 180 F HN -0.075 nan 8.300 nan 0.000 0.577 181 D N 1.096 121.571 120.400 0.125 0.000 2.705 181 D HA -0.187 4.439 4.640 -0.024 0.000 0.240 181 D C -0.431 175.914 176.300 0.075 0.000 1.137 181 D CA 0.718 54.759 54.000 0.069 0.000 0.677 181 D CB -0.826 39.997 40.800 0.039 0.000 1.049 181 D HN 0.313 nan 8.370 nan 0.000 0.427 182 A N 0.743 123.609 122.820 0.077 0.000 2.435 182 A HA 0.773 5.078 4.320 -0.024 0.000 0.304 182 A C -2.683 174.921 177.584 0.034 0.000 1.064 182 A CA -1.443 50.625 52.037 0.051 0.000 0.727 182 A CB 1.627 20.651 19.000 0.040 0.000 1.284 182 A HN 0.101 nan 8.150 nan 0.000 0.415 183 P HA 0.101 nan 4.420 nan 0.000 0.268 183 P C 0.942 178.256 177.300 0.024 0.000 1.204 183 P CA -0.108 63.009 63.100 0.027 0.000 0.768 183 P CB 1.013 32.724 31.700 0.019 0.000 0.842 184 V N 3.606 123.547 119.914 0.045 0.000 2.626 184 V HA -0.227 3.878 4.120 -0.024 0.000 0.252 184 V C 1.703 177.813 176.094 0.027 0.000 1.067 184 V CA 1.838 64.167 62.300 0.048 0.000 1.081 184 V CB -0.790 31.099 31.823 0.110 0.000 0.686 184 V HN 0.523 nan 8.190 nan 0.000 0.468 185 Q N -0.079 119.736 119.800 0.025 0.000 2.364 185 Q HA -0.111 4.215 4.340 -0.024 0.000 0.207 185 Q C 1.208 177.207 176.000 -0.001 0.000 0.970 185 Q CA 1.278 57.089 55.803 0.015 0.000 0.888 185 Q CB -0.145 28.602 28.738 0.014 0.000 0.951 185 Q HN 0.614 nan 8.270 nan 0.000 0.469 186 N N -0.352 118.341 118.700 -0.011 0.000 2.336 186 N HA 0.055 4.781 4.740 -0.024 0.000 0.189 186 N C -0.655 174.818 175.510 -0.063 0.000 1.113 186 N CA 0.178 53.210 53.050 -0.030 0.000 0.858 186 N CB 0.847 39.317 38.487 -0.028 0.000 0.970 186 N HN -0.077 nan 8.380 nan 0.000 0.471 187 V N 1.047 120.924 119.914 -0.061 0.000 2.398 187 V HA 0.297 4.403 4.120 -0.024 0.000 0.286 187 V C 0.053 176.099 176.094 -0.080 0.000 1.026 187 V CA -0.672 61.566 62.300 -0.102 0.000 0.868 187 V CB 2.054 33.816 31.823 -0.103 0.000 0.982 187 V HN 0.024 nan 8.190 nan 0.000 0.443 188 E N 2.928 123.067 120.200 -0.101 0.000 2.191 188 E HA 0.682 5.018 4.350 -0.024 0.000 0.263 188 E C -0.177 176.370 176.600 -0.087 0.000 0.881 188 E CA -0.386 55.977 56.400 -0.061 0.000 0.757 188 E CB 2.389 32.067 29.700 -0.037 0.000 1.147 188 E HN 0.883 nan 8.360 nan 0.000 0.414 189 G N 1.544 110.316 108.800 -0.047 0.000 2.733 189 G HA2 0.549 4.495 3.960 -0.024 0.000 0.297 189 G HA3 0.549 4.495 3.960 -0.024 0.000 0.297 189 G C -0.906 174.128 174.900 0.222 0.000 1.422 189 G CA -0.270 44.820 45.100 -0.017 0.000 0.942 189 G HN 0.285 nan 8.290 nan 0.000 0.510 190 T N 0.521 115.294 114.554 0.365 0.000 2.903 190 T HA 0.646 4.981 4.350 -0.024 0.000 0.299 190 T C -0.834 173.970 174.700 0.174 0.000 1.093 190 T CA -0.329 61.955 62.100 0.306 0.000 1.002 190 T CB 1.789 70.903 68.868 0.409 0.000 1.127 190 T HN 0.423 nan 8.240 nan 0.000 0.488 191 I N 2.472 123.060 120.570 0.030 0.000 2.447 191 I HA 0.463 4.619 4.170 -0.024 0.000 0.287 191 I C -0.750 175.309 176.117 -0.096 0.000 1.023 191 I CA -0.583 60.638 61.300 -0.132 0.000 1.083 191 I CB 1.305 39.178 38.000 -0.212 0.000 1.245 191 I HN 0.342 nan 8.210 nan 0.000 0.434 192 L N 4.812 125.964 121.223 -0.118 0.000 2.341 192 L HA 0.860 5.186 4.340 -0.024 0.000 0.267 192 L C 0.954 177.739 176.870 -0.141 0.000 1.022 192 L CA -0.447 54.321 54.840 -0.119 0.000 0.844 192 L CB 1.326 43.297 42.059 -0.147 0.000 1.436 192 L HN 0.787 nan 8.230 nan 0.000 0.483 193 G N 0.404 109.145 108.800 -0.099 0.000 2.498 193 G HA2 -0.234 3.711 3.960 -0.024 0.000 0.245 193 G HA3 -0.234 3.711 3.960 -0.024 0.000 0.245 193 G C -0.411 174.439 174.900 -0.084 0.000 1.204 193 G CA -0.036 44.910 45.100 -0.256 0.000 0.933 193 G HN 0.721 nan 8.290 nan 0.000 0.574 194 E N -0.005 120.106 120.200 -0.148 0.000 2.366 194 E HA 0.379 4.714 4.350 -0.024 0.000 0.266 194 E C 0.134 176.729 176.600 -0.008 0.000 1.051 194 E CA -0.346 56.026 56.400 -0.046 0.000 0.884 194 E CB 0.491 30.138 29.700 -0.088 0.000 1.006 194 E HN 0.644 nan 8.360 nan 0.000 0.417 195 H N 2.676 121.711 119.070 -0.059 0.000 2.672 195 H HA 0.356 4.897 4.556 -0.024 0.000 0.262 195 H C -0.231 175.070 175.328 -0.045 0.000 1.577 195 H CA 0.495 56.506 56.048 -0.062 0.000 1.183 195 H CB -0.349 29.383 29.762 -0.051 0.000 1.546 195 H HN 0.537 nan 8.280 nan 0.000 0.502 196 G N 0.162 108.852 108.800 -0.184 0.000 2.726 196 G HA2 -0.033 3.912 3.960 -0.024 0.000 0.198 196 G HA3 -0.033 3.912 3.960 -0.024 0.000 0.198 196 G C 0.017 174.833 174.900 -0.141 0.000 1.195 196 G CA 0.006 44.997 45.100 -0.181 0.000 0.951 196 G HN 0.335 nan 8.290 nan 0.000 0.532 197 D N -0.163 120.170 120.400 -0.111 0.000 2.149 197 D HA 0.164 4.790 4.640 -0.024 0.000 0.201 197 D C 1.788 178.019 176.300 -0.114 0.000 0.972 197 D CA 1.652 55.592 54.000 -0.099 0.000 0.835 197 D CB -0.089 40.664 40.800 -0.078 0.000 0.966 197 D HN 0.547 nan 8.370 nan 0.000 0.476 198 A N 0.761 123.504 122.820 -0.129 0.000 3.105 198 A HA 0.186 4.492 4.320 -0.024 0.000 0.272 198 A C 0.054 177.516 177.584 -0.204 0.000 1.466 198 A CA -0.559 51.376 52.037 -0.169 0.000 1.101 198 A CB -0.971 17.918 19.000 -0.185 0.000 1.065 198 A HN 0.461 nan 8.150 nan 0.000 0.643 199 Q N -0.559 119.134 119.800 -0.177 0.000 2.392 199 Q HA 0.424 4.749 4.340 -0.024 0.000 0.262 199 Q C -0.757 175.109 176.000 -0.223 0.000 1.003 199 Q CA -0.304 55.386 55.803 -0.189 0.000 0.888 199 Q CB 1.036 29.672 28.738 -0.169 0.000 1.260 199 Q HN 0.096 nan 8.270 nan 0.000 0.435 200 V N 2.975 122.748 119.914 -0.236 0.000 2.276 200 V HA 0.304 4.410 4.120 -0.024 0.000 0.268 200 V C -2.263 173.704 176.094 -0.212 0.000 1.032 200 V CA -1.818 60.343 62.300 -0.232 0.000 0.810 200 V CB 0.721 32.394 31.823 -0.250 0.000 1.060 200 V HN 0.765 nan 8.190 nan 0.000 0.446 201 P HA 0.204 nan 4.420 nan 0.000 0.281 201 P C -0.228 176.931 177.300 -0.235 0.000 1.252 201 P CA -0.066 62.733 63.100 -0.501 0.000 0.778 201 P CB 1.535 32.660 31.700 -0.960 0.000 0.895 202 V N 4.669 124.507 119.914 -0.127 0.000 2.154 202 V HA 0.138 4.244 4.120 -0.024 0.000 0.265 202 V C 1.244 177.421 176.094 0.139 0.000 1.293 202 V CA -0.015 62.351 62.300 0.110 0.000 1.205 202 V CB -1.490 30.468 31.823 0.225 0.000 1.306 202 V HN 0.438 nan 8.190 nan 0.000 0.479 203 F N 1.896 121.950 119.950 0.172 0.000 2.202 203 F HA -0.215 4.297 4.527 -0.024 0.000 0.301 203 F C 2.721 178.644 175.800 0.204 0.000 1.082 203 F CA 1.739 59.806 58.000 0.111 0.000 1.313 203 F CB -0.206 38.743 39.000 -0.084 0.000 1.024 203 F HN 0.578 nan 8.300 nan 0.000 0.495 204 S N -0.304 115.605 115.700 0.348 0.000 2.493 204 S HA -0.167 4.289 4.470 -0.024 0.000 0.243 204 S C 1.286 175.975 174.600 0.148 0.000 0.991 204 S CA 1.063 59.404 58.200 0.234 0.000 0.957 204 S CB -0.383 62.931 63.200 0.190 0.000 0.756 204 S HN 0.485 nan 8.310 nan 0.000 0.521 205 K N 0.409 120.880 120.400 0.119 0.000 2.483 205 K HA 0.314 4.620 4.320 -0.024 0.000 0.206 205 K C -0.559 176.044 176.600 0.006 0.000 1.086 205 K CA -0.168 56.113 56.287 -0.010 0.000 1.052 205 K CB 1.197 33.589 32.500 -0.180 0.000 0.904 205 K HN 0.167 nan 8.250 nan 0.000 0.557 206 V N 2.360 122.334 119.914 0.099 0.000 2.694 206 V HA -0.042 4.064 4.120 -0.024 0.000 0.306 206 V C 0.264 176.351 176.094 -0.012 0.000 1.054 206 V CA 0.639 62.974 62.300 0.058 0.000 1.161 206 V CB 1.090 33.034 31.823 0.203 0.000 0.916 206 V HN 0.179 nan 8.190 nan 0.000 0.490 207 S N 3.243 118.885 115.700 -0.096 0.000 2.536 207 S HA 0.758 5.214 4.470 -0.024 0.000 0.287 207 S C -0.807 173.660 174.600 -0.220 0.000 1.101 207 S CA -0.619 57.498 58.200 -0.137 0.000 0.950 207 S CB 2.070 65.211 63.200 -0.099 0.000 1.056 207 S HN 0.457 nan 8.310 nan 0.000 0.481 208 V N 2.756 122.509 119.914 -0.268 0.000 2.567 208 V HA 0.317 4.423 4.120 -0.024 0.000 0.298 208 V C -0.176 175.806 176.094 -0.186 0.000 1.047 208 V CA -0.694 61.422 62.300 -0.305 0.000 0.880 208 V CB 1.618 33.074 31.823 -0.612 0.000 1.009 208 V HN 0.967 nan 8.190 nan 0.000 0.429 209 D N 2.231 122.563 120.400 -0.115 0.000 3.124 209 D HA -0.250 4.376 4.640 -0.024 0.000 0.179 209 D C 0.688 176.951 176.300 -0.062 0.000 1.704 209 D CA 2.898 56.858 54.000 -0.068 0.000 1.519 209 D CB -0.691 40.081 40.800 -0.047 0.000 1.159 209 D HN 1.463 nan 8.370 nan 0.000 0.565 210 T N -4.941 109.565 114.554 -0.080 0.000 2.967 210 T HA 0.045 4.381 4.350 -0.024 0.000 0.287 210 T C -1.882 172.763 174.700 -0.091 0.000 1.686 210 T CA -0.360 61.694 62.100 -0.077 0.000 0.999 210 T CB -0.093 68.726 68.868 -0.081 0.000 2.136 210 T HN -0.104 nan 8.240 nan 0.000 0.536 211 D N 2.974 123.333 120.400 -0.068 0.000 2.434 211 D HA 0.441 5.066 4.640 -0.024 0.000 0.275 211 D C -1.633 174.633 176.300 -0.056 0.000 1.172 211 D CA -0.802 53.168 54.000 -0.051 0.000 0.916 211 D CB 1.120 41.905 40.800 -0.026 0.000 1.041 211 D HN 0.546 nan 8.370 nan 0.000 0.501 220 F N 0.849 120.781 119.950 -0.031 0.000 2.547 220 F HA 0.357 4.869 4.527 -0.024 0.000 0.316 220 F C 0.898 176.585 175.800 -0.188 0.000 1.121 220 F CA -0.739 57.191 58.000 -0.117 0.000 0.911 220 F CB 1.920 40.786 39.000 -0.223 0.000 1.179 220 F HN 0.317 nan 8.300 nan 0.000 0.443 221 S N 1.076 116.777 115.700 0.002 0.000 2.632 221 S HA 0.413 4.868 4.470 -0.024 0.000 0.267 221 S C 1.345 175.866 174.600 -0.130 0.000 1.276 221 S CA -0.188 57.971 58.200 -0.068 0.000 0.998 221 S CB 1.318 64.487 63.200 -0.052 0.000 0.953 221 S HN 0.904 nan 8.310 nan 0.000 0.547 222 G N 0.606 109.327 108.800 -0.131 0.000 2.505 222 G HA2 -0.243 3.702 3.960 -0.024 0.000 0.220 222 G HA3 -0.243 3.702 3.960 -0.024 0.000 0.220 222 G C 0.951 175.788 174.900 -0.104 0.000 1.145 222 G CA 1.151 46.170 45.100 -0.135 0.000 0.761 222 G HN 0.819 nan 8.290 nan 0.000 0.571 223 D N 0.303 120.662 120.400 -0.070 0.000 2.162 223 D HA -0.015 4.611 4.640 -0.024 0.000 0.205 223 D C 2.447 178.720 176.300 -0.046 0.000 0.964 223 D CA 0.781 54.752 54.000 -0.047 0.000 0.847 223 D CB -0.093 40.688 40.800 -0.032 0.000 0.988 223 D HN 0.439 nan 8.370 nan 0.000 0.480 224 E N 1.189 121.364 120.200 -0.042 0.000 2.110 224 E HA -0.139 4.196 4.350 -0.024 0.000 0.193 224 E C 2.042 178.616 176.600 -0.044 0.000 0.988 224 E CA 0.828 57.230 56.400 0.003 0.000 0.804 224 E CB 0.128 29.871 29.700 0.073 0.000 0.745 224 E HN 0.191 nan 8.360 nan 0.000 0.458 225 K N 0.679 120.929 120.400 -0.250 0.000 2.009 225 K HA -0.216 4.089 4.320 -0.024 0.000 0.210 225 K C 2.184 178.709 176.600 -0.125 0.000 1.049 225 K CA 1.451 57.419 56.287 -0.532 0.000 0.929 225 K CB -0.097 31.906 32.500 -0.828 0.000 0.714 225 K HN -0.063 nan 8.250 nan 0.000 0.440 226 E N 0.766 120.925 120.200 -0.069 0.000 2.160 226 E HA -0.225 4.111 4.350 -0.024 0.000 0.195 226 E C 1.889 178.512 176.600 0.039 0.000 0.991 226 E CA 1.245 57.653 56.400 0.014 0.000 0.810 226 E CB -0.012 29.691 29.700 0.005 0.000 0.742 226 E HN 0.199 nan 8.360 nan 0.000 0.466 227 Q N -0.121 119.697 119.800 0.029 0.000 2.119 227 Q HA -0.062 4.263 4.340 -0.024 0.000 0.201 227 Q C 1.846 177.897 176.000 0.084 0.000 0.972 227 Q CA 1.331 57.161 55.803 0.043 0.000 0.847 227 Q CB -0.189 28.565 28.738 0.026 0.000 0.903 227 Q HN 0.367 nan 8.270 nan 0.000 0.433 228 L N -0.501 120.804 121.223 0.137 0.000 2.179 228 L HA -0.043 4.282 4.340 -0.024 0.000 0.208 228 L C 2.081 179.086 176.870 0.225 0.000 1.096 228 L CA 0.559 55.531 54.840 0.219 0.000 0.779 228 L CB -0.180 42.094 42.059 0.360 0.000 0.922 228 L HN 0.261 nan 8.230 nan 0.000 0.443 229 L N -0.934 120.413 121.223 0.208 0.000 2.217 229 L HA -0.067 4.259 4.340 -0.024 0.000 0.211 229 L C 2.547 179.474 176.870 0.094 0.000 1.107 229 L CA 1.001 55.928 54.840 0.146 0.000 0.783 229 L CB -0.929 41.214 42.059 0.139 0.000 0.919 229 L HN 0.289 nan 8.230 nan 0.000 0.442 230 G N -0.277 108.575 108.800 0.085 0.000 2.404 230 G HA2 -0.226 3.720 3.960 -0.024 0.000 0.215 230 G HA3 -0.226 3.720 3.960 -0.024 0.000 0.215 230 G C 1.120 176.062 174.900 0.070 0.000 1.174 230 G CA 0.660 45.798 45.100 0.062 0.000 0.780 230 G HN 0.256 nan 8.290 nan 0.000 0.537 231 D N 0.411 120.861 120.400 0.084 0.000 2.106 231 D HA -0.150 4.476 4.640 -0.024 0.000 0.191 231 D C 2.407 178.775 176.300 0.112 0.000 0.997 231 D CA 0.979 55.033 54.000 0.090 0.000 0.834 231 D CB -0.599 40.254 40.800 0.089 0.000 0.956 231 D HN 0.214 nan 8.370 nan 0.000 0.448 232 L N 0.948 122.251 121.223 0.132 0.000 2.021 232 L HA -0.276 4.049 4.340 -0.024 0.000 0.215 232 L C 2.285 179.215 176.870 0.099 0.000 1.074 232 L CA 1.904 56.828 54.840 0.139 0.000 0.760 232 L CB -0.838 41.299 42.059 0.129 0.000 0.889 232 L HN -0.073 nan 8.230 nan 0.000 0.433 233 Q N 0.027 119.870 119.800 0.071 0.000 2.061 233 Q HA -0.262 4.064 4.340 -0.024 0.000 0.204 233 Q C 2.260 178.293 176.000 0.054 0.000 0.984 233 Q CA 2.322 58.153 55.803 0.046 0.000 0.846 233 Q CB -0.466 28.293 28.738 0.034 0.000 0.902 233 Q HN 0.675 nan 8.270 nan 0.000 0.421 234 E N -0.925 119.314 120.200 0.065 0.000 2.077 234 E HA -0.161 4.174 4.350 -0.024 0.000 0.193 234 E C 1.903 178.554 176.600 0.086 0.000 0.989 234 E CA 1.197 57.637 56.400 0.067 0.000 0.800 234 E CB -0.151 29.589 29.700 0.067 0.000 0.746 234 E HN 0.362 nan 8.360 nan 0.000 0.452 235 S N -0.378 115.393 115.700 0.119 0.000 2.371 235 S HA -0.087 4.369 4.470 -0.024 0.000 0.224 235 S C 1.972 176.638 174.600 0.110 0.000 1.029 235 S CA 1.042 59.332 58.200 0.151 0.000 0.978 235 S CB -0.076 63.272 63.200 0.247 0.000 0.833 235 S HN 0.368 nan 8.310 nan 0.000 0.466 236 A N 1.992 124.869 122.820 0.095 0.000 1.877 236 A HA -0.036 4.269 4.320 -0.024 0.000 0.216 236 A C 2.207 179.818 177.584 0.047 0.000 1.186 236 A CA 1.612 53.690 52.037 0.069 0.000 0.620 236 A CB -0.583 18.448 19.000 0.052 0.000 0.822 236 A HN 0.535 nan 8.150 nan 0.000 0.443 237 M N -0.029 119.595 119.600 0.041 0.000 2.279 237 M HA -0.113 4.353 4.480 -0.024 0.000 0.264 237 M C 1.329 177.649 176.300 0.033 0.000 1.062 237 M CA 1.089 56.407 55.300 0.029 0.000 1.099 237 M CB -1.444 31.170 32.600 0.024 0.000 1.394 237 M HN 0.356 nan 8.290 nan 0.000 0.426 238 D N 0.505 120.933 120.400 0.047 0.000 2.106 238 D HA -0.131 4.495 4.640 -0.024 0.000 0.191 238 D C 2.202 178.522 176.300 0.033 0.000 0.997 238 D CA 1.351 55.378 54.000 0.046 0.000 0.834 238 D CB -0.109 40.729 40.800 0.064 0.000 0.956 238 D HN 0.199 nan 8.370 nan 0.000 0.448 239 V N 0.868 120.802 119.914 0.033 0.000 2.323 239 V HA -0.160 3.945 4.120 -0.024 0.000 0.244 239 V C 2.566 178.661 176.094 0.002 0.000 1.041 239 V CA 0.982 63.291 62.300 0.015 0.000 1.025 239 V CB -0.339 31.494 31.823 0.017 0.000 0.656 239 V HN 0.122 nan 8.190 nan 0.000 0.451 240 I N -0.243 120.332 120.570 0.008 0.000 2.286 240 I HA -0.154 4.001 4.170 -0.024 0.000 0.248 240 I C 2.592 178.708 176.117 -0.003 0.000 1.115 240 I CA 1.354 62.654 61.300 -0.000 0.000 1.392 240 I CB -0.191 37.811 38.000 0.003 0.000 1.065 240 I HN 0.352 nan 8.210 nan 0.000 0.418 241 E N 0.341 120.543 120.200 0.004 0.000 2.065 241 E HA 0.032 4.367 4.350 -0.024 0.000 0.191 241 E C 2.317 178.920 176.600 0.004 0.000 0.960 241 E CA 0.567 56.969 56.400 0.004 0.000 0.824 241 E CB -0.187 29.518 29.700 0.009 0.000 0.793 241 E HN 0.426 nan 8.360 nan 0.000 0.459 242 R N 1.081 121.588 120.500 0.011 0.000 2.075 242 R HA 0.043 4.368 4.340 -0.024 0.000 0.226 242 R C 2.402 178.707 176.300 0.009 0.000 1.114 242 R CA 0.765 56.873 56.100 0.013 0.000 0.972 242 R CB -0.093 30.220 30.300 0.022 0.000 0.869 242 R HN 0.021 nan 8.270 nan 0.000 0.437 243 K N 0.102 120.505 120.400 0.005 0.000 2.103 243 K HA -0.092 4.214 4.320 -0.024 0.000 0.204 243 K C 0.881 177.466 176.600 -0.024 0.000 1.052 243 K CA 1.400 57.681 56.287 -0.009 0.000 0.945 243 K CB 0.094 32.581 32.500 -0.021 0.000 0.722 243 K HN 0.320 nan 8.250 nan 0.000 0.443 244 G N -0.168 108.618 108.800 -0.023 0.000 2.136 244 G HA2 -0.180 3.766 3.960 -0.024 0.000 0.242 244 G HA3 -0.180 3.766 3.960 -0.024 0.000 0.242 244 G C -0.101 174.774 174.900 -0.042 0.000 0.989 244 G CA 0.237 45.321 45.100 -0.027 0.000 0.682 244 G HN 0.781 nan 8.290 nan 0.000 0.522 245 A N -1.427 121.357 122.820 -0.060 0.000 2.590 245 A HA 0.671 4.977 4.320 -0.024 0.000 0.309 245 A C -0.337 177.178 177.584 -0.115 0.000 1.039 245 A CA 0.450 52.436 52.037 -0.085 0.000 0.824 245 A CB 0.410 19.339 19.000 -0.120 0.000 1.247 245 A HN 1.053 nan 8.150 nan 0.000 0.394 246 T N 2.169 116.669 114.554 -0.090 0.000 2.728 246 T HA 0.466 4.801 4.350 -0.024 0.000 0.296 246 T C 0.790 175.404 174.700 -0.144 0.000 0.940 246 T CA 0.456 62.509 62.100 -0.079 0.000 1.013 246 T CB 1.235 70.106 68.868 0.004 0.000 0.912 246 T HN 0.773 nan 8.240 nan 0.000 0.484 247 E N 2.030 122.076 120.200 -0.255 0.000 3.312 247 E HA 0.111 4.446 4.350 -0.024 0.000 0.178 247 E C 0.913 177.384 176.600 -0.216 0.000 1.204 247 E CA -0.219 55.950 56.400 -0.386 0.000 1.335 247 E CB 0.065 29.261 29.700 -0.840 0.000 1.680 247 E HN 0.740 nan 8.360 nan 0.000 0.503 248 W N 1.367 122.682 121.300 0.025 0.000 2.363 248 W HA 0.010 4.655 4.660 -0.024 0.000 0.296 248 W C 2.047 178.591 176.519 0.042 0.000 1.212 248 W CA 0.358 57.723 57.345 0.032 0.000 1.260 248 W CB -0.519 28.956 29.460 0.025 0.000 1.131 248 W HN 0.311 nan 8.180 nan 0.000 0.530 249 G N 2.340 111.272 108.800 0.221 0.000 2.628 249 G HA2 -0.301 3.644 3.960 -0.024 0.000 0.217 249 G HA3 -0.301 3.644 3.960 -0.024 0.000 0.217 249 G C -0.347 174.674 174.900 0.203 0.000 1.240 249 G CA 1.740 46.954 45.100 0.189 0.000 0.792 249 G HN 0.138 nan 8.290 nan 0.000 0.593 250 P HA 0.009 nan 4.420 nan 0.000 0.219 250 P C 1.979 179.207 177.300 -0.120 0.000 1.150 250 P CA 1.891 65.012 63.100 0.035 0.000 0.814 250 P CB -0.137 31.550 31.700 -0.021 0.000 0.787 251 A N 0.768 123.589 122.820 0.002 0.000 1.858 251 A HA -0.193 4.113 4.320 -0.024 0.000 0.216 251 A C 2.537 180.146 177.584 0.040 0.000 1.190 251 A CA 2.080 54.129 52.037 0.020 0.000 0.617 251 A CB -1.226 17.867 19.000 0.155 0.000 0.827 251 A HN 0.048 nan 8.150 nan 0.000 0.443 252 R N -0.033 120.534 120.500 0.111 0.000 2.092 252 R HA -0.029 4.296 4.340 -0.024 0.000 0.231 252 R C 2.096 178.481 176.300 0.140 0.000 1.119 252 R CA 1.783 57.945 56.100 0.102 0.000 0.970 252 R CB -1.149 29.214 30.300 0.106 0.000 0.864 252 R HN 0.414 nan 8.270 nan 0.000 0.440 253 G N -0.574 108.344 108.800 0.196 0.000 2.402 253 G HA2 -0.174 3.771 3.960 -0.024 0.000 0.216 253 G HA3 -0.174 3.771 3.960 -0.024 0.000 0.216 253 G C 1.391 176.456 174.900 0.274 0.000 1.162 253 G CA 0.884 46.197 45.100 0.355 0.000 0.777 253 G HN 0.219 nan 8.290 nan 0.000 0.539 254 V N 1.758 121.592 119.914 -0.133 0.000 2.237 254 V HA -0.164 3.941 4.120 -0.024 0.000 0.245 254 V C 3.370 179.451 176.094 -0.022 0.000 1.046 254 V CA 2.140 64.314 62.300 -0.210 0.000 1.007 254 V CB -1.101 30.478 31.823 -0.407 0.000 0.638 254 V HN 0.465 nan 8.190 nan 0.000 0.445 255 A N -1.025 121.791 122.820 -0.008 0.000 1.958 255 A HA -0.360 3.946 4.320 -0.024 0.000 0.221 255 A C 2.127 179.762 177.584 0.086 0.000 1.178 255 A CA 2.532 54.581 52.037 0.020 0.000 0.642 255 A CB -1.098 17.899 19.000 -0.004 0.000 0.816 255 A HN 0.806 nan 8.150 nan 0.000 0.453 256 H N -0.931 118.149 119.070 0.015 0.000 2.289 256 H HA -0.166 4.376 4.556 -0.022 0.000 0.296 256 H C 2.182 177.530 175.328 0.033 0.000 1.091 256 H CA 1.895 57.962 56.048 0.031 0.000 1.274 256 H CB -0.145 29.661 29.762 0.073 0.000 1.364 256 H HN 0.490 nan 8.280 nan 0.000 0.490 257 M N -0.131 119.535 119.600 0.110 0.000 2.108 257 M HA -0.175 4.291 4.480 -0.024 0.000 0.261 257 M C 2.473 178.794 176.300 0.035 0.000 1.066 257 M CA 1.164 56.475 55.300 0.019 0.000 1.107 257 M CB -0.020 32.615 32.600 0.058 0.000 1.356 257 M HN 0.182 nan 8.290 nan 0.000 0.406 258 V N 0.378 120.314 119.914 0.037 0.000 2.358 258 V HA -0.257 3.848 4.120 -0.024 0.000 0.246 258 V C 2.225 178.314 176.094 -0.009 0.000 1.047 258 V CA 2.187 64.496 62.300 0.016 0.000 1.035 258 V CB -0.798 31.028 31.823 0.004 0.000 0.658 258 V HN 0.524 nan 8.190 nan 0.000 0.452 259 E N 0.503 120.690 120.200 -0.022 0.000 2.077 259 E HA -0.222 4.114 4.350 -0.024 0.000 0.193 259 E C 2.202 178.783 176.600 -0.030 0.000 0.989 259 E CA 1.364 57.693 56.400 -0.119 0.000 0.800 259 E CB -0.292 29.333 29.700 -0.126 0.000 0.746 259 E HN 0.555 nan 8.360 nan 0.000 0.452 260 A N 0.666 123.520 122.820 0.057 0.000 1.978 260 A HA -0.168 4.138 4.320 -0.024 0.000 0.220 260 A C 2.114 179.737 177.584 0.065 0.000 1.170 260 A CA 1.368 53.450 52.037 0.076 0.000 0.636 260 A CB -0.505 18.520 19.000 0.043 0.000 0.810 260 A HN 0.363 nan 8.150 nan 0.000 0.448 261 I N -0.806 119.791 120.570 0.045 0.000 2.235 261 I HA -0.156 3.999 4.170 -0.024 0.000 0.241 261 I C 2.240 178.401 176.117 0.073 0.000 1.085 261 I CA 0.889 62.218 61.300 0.048 0.000 1.378 261 I CB -0.256 37.766 38.000 0.036 0.000 1.076 261 I HN 0.241 nan 8.210 nan 0.000 0.415 262 L N -0.360 120.906 121.223 0.070 0.000 2.217 262 L HA -0.169 4.156 4.340 -0.024 0.000 0.211 262 L C 1.936 178.956 176.870 0.249 0.000 1.107 262 L CA 1.270 56.180 54.840 0.118 0.000 0.783 262 L CB -0.621 41.487 42.059 0.082 0.000 0.919 262 L HN 0.373 nan 8.230 nan 0.000 0.442 263 H N -1.360 117.730 119.070 0.033 0.000 2.551 263 H HA -0.007 4.534 4.556 -0.025 0.000 0.271 263 H C -0.058 175.287 175.328 0.029 0.000 0.984 263 H CA -0.386 55.680 56.048 0.030 0.000 1.164 263 H CB 0.465 30.247 29.762 0.034 0.000 1.437 263 H HN 0.147 nan 8.280 nan 0.000 0.550 264 D N 1.396 121.884 120.400 0.147 0.000 2.697 264 D HA -0.157 4.468 4.640 -0.024 0.000 0.235 264 D C 1.409 177.755 176.300 0.075 0.000 1.167 264 D CA 1.013 55.063 54.000 0.083 0.000 0.656 264 D CB -0.772 40.063 40.800 0.058 0.000 1.025 264 D HN 0.583 nan 8.370 nan 0.000 0.419 265 T N -2.911 111.697 114.554 0.090 0.000 3.035 265 T HA 0.304 4.640 4.350 -0.024 0.000 0.259 265 T C 2.003 176.742 174.700 0.065 0.000 1.078 265 T CA 0.946 63.097 62.100 0.086 0.000 1.132 265 T CB 0.256 69.189 68.868 0.109 0.000 0.900 265 T HN 1.090 nan 8.240 nan 0.000 0.480 266 G N 1.292 110.125 108.800 0.055 0.000 2.179 266 G HA2 -0.281 3.665 3.960 -0.024 0.000 0.260 266 G HA3 -0.281 3.665 3.960 -0.024 0.000 0.260 266 G C -0.142 174.787 174.900 0.047 0.000 0.977 266 G CA 0.274 45.399 45.100 0.043 0.000 0.641 266 G HN 0.808 nan 8.290 nan 0.000 0.533 267 E N 0.113 120.348 120.200 0.058 0.000 2.502 267 E HA 0.269 4.605 4.350 -0.024 0.000 0.261 267 E C 0.352 176.978 176.600 0.043 0.000 0.974 267 E CA -0.021 56.419 56.400 0.067 0.000 0.936 267 E CB 0.501 30.256 29.700 0.091 0.000 0.926 267 E HN 0.156 nan 8.360 nan 0.000 0.459 268 V N 6.754 126.710 119.914 0.070 0.000 2.385 268 V HA 0.298 4.404 4.120 -0.024 0.000 0.269 268 V C 0.263 176.390 176.094 0.055 0.000 1.043 268 V CA -0.151 62.191 62.300 0.070 0.000 0.906 268 V CB 0.513 32.432 31.823 0.160 0.000 0.995 268 V HN 0.527 nan 8.190 nan 0.000 0.467 269 L N 6.804 128.013 121.223 -0.023 0.000 2.376 269 L HA 0.613 4.938 4.340 -0.024 0.000 0.258 269 L C -2.551 174.258 176.870 -0.101 0.000 1.013 269 L CA -2.025 52.779 54.840 -0.059 0.000 0.822 269 L CB 3.549 45.525 42.059 -0.139 0.000 1.388 269 L HN 0.381 nan 8.230 nan 0.000 0.413 270 P HA 0.375 nan 4.420 nan 0.000 0.282 270 P C -1.413 175.787 177.300 -0.166 0.000 1.262 270 P CA -0.121 62.889 63.100 -0.150 0.000 0.773 270 P CB 1.547 33.172 31.700 -0.125 0.000 0.879 271 A N 2.265 124.994 122.820 -0.153 0.000 2.604 271 A HA 0.529 4.835 4.320 -0.024 0.000 0.295 271 A C -0.667 176.842 177.584 -0.125 0.000 1.067 271 A CA -0.623 51.328 52.037 -0.142 0.000 0.683 271 A CB 1.175 20.110 19.000 -0.107 0.000 1.281 271 A HN 0.356 nan 8.150 nan 0.000 0.407 272 S N 0.513 116.149 115.700 -0.106 0.000 2.439 272 S HA 0.572 5.028 4.470 -0.024 0.000 0.282 272 S C -0.380 174.142 174.600 -0.130 0.000 1.170 272 S CA -0.234 57.905 58.200 -0.101 0.000 1.054 272 S CB -0.526 62.644 63.200 -0.050 0.000 0.956 272 S HN 1.090 nan 8.310 nan 0.000 0.490 273 V N 4.439 124.236 119.914 -0.195 0.000 3.001 273 V HA 0.528 4.634 4.120 -0.024 0.000 0.314 273 V C -0.223 175.689 176.094 -0.302 0.000 1.099 273 V CA -1.371 60.788 62.300 -0.235 0.000 0.989 273 V CB 1.974 33.658 31.823 -0.231 0.000 1.040 273 V HN 0.750 nan 8.190 nan 0.000 0.434 274 K N 2.379 122.564 120.400 -0.358 0.000 2.416 274 K HA 0.388 4.694 4.320 -0.024 0.000 0.283 274 K C -0.960 175.449 176.600 -0.318 0.000 1.037 274 K CA 0.330 56.392 56.287 -0.374 0.000 0.995 274 K CB -0.062 32.080 32.500 -0.596 0.000 0.938 274 K HN 0.614 nan 8.250 nan 0.000 0.475 275 L N 4.290 125.360 121.223 -0.255 0.000 2.322 275 L HA 0.370 4.696 4.340 -0.024 0.000 0.279 275 L C 0.231 177.037 176.870 -0.107 0.000 1.036 275 L CA -0.324 54.400 54.840 -0.192 0.000 0.807 275 L CB 1.539 43.480 42.059 -0.197 0.000 1.226 275 L HN 0.739 nan 8.230 nan 0.000 0.433 276 E N 1.924 122.073 120.200 -0.084 0.000 4.044 276 E HA 0.299 4.635 4.350 -0.024 0.000 0.216 276 E C 0.531 177.110 176.600 -0.035 0.000 1.104 276 E CA 0.056 56.427 56.400 -0.047 0.000 1.383 276 E CB 1.031 30.699 29.700 -0.053 0.000 1.195 276 E HN 0.992 nan 8.360 nan 0.000 0.442 277 G N 1.204 109.994 108.800 -0.018 0.000 2.260 277 G HA2 -0.200 3.746 3.960 -0.024 0.000 0.179 277 G HA3 -0.200 3.746 3.960 -0.024 0.000 0.179 277 G C 0.029 174.908 174.900 -0.034 0.000 1.002 277 G CA -0.766 44.322 45.100 -0.020 0.000 0.677 277 G HN 0.228 nan 8.290 nan 0.000 0.486 278 E N -0.310 119.866 120.200 -0.040 0.000 2.415 278 E HA 0.526 4.862 4.350 -0.024 0.000 0.263 278 E C 0.741 177.389 176.600 0.080 0.000 0.995 278 E CA -0.003 56.331 56.400 -0.110 0.000 0.915 278 E CB -0.201 29.420 29.700 -0.131 0.000 0.951 278 E HN 0.447 nan 8.360 nan 0.000 0.449 279 F N 1.084 121.044 119.950 0.016 0.000 3.034 279 F HA -0.268 4.250 4.527 -0.014 0.000 0.286 279 F C 1.058 176.792 175.800 -0.111 0.000 0.804 279 F CA 0.744 58.777 58.000 0.055 0.000 1.161 279 F CB -1.868 37.272 39.000 0.234 0.000 1.317 279 F HN 0.848 nan 8.300 nan 0.000 0.453 283 E N 0.148 120.455 120.200 0.178 0.000 2.428 283 E HA 0.388 4.724 4.350 -0.024 0.000 0.259 283 E C -0.719 175.931 176.600 0.083 0.000 0.930 283 E CA -0.981 55.473 56.400 0.089 0.000 0.823 283 E CB 1.904 31.633 29.700 0.048 0.000 1.403 283 E HN 0.378 nan 8.360 nan 0.000 0.415 284 D N -0.743 119.683 120.400 0.043 0.000 2.751 284 D HA -0.173 4.453 4.640 -0.024 0.000 0.233 284 D C -1.190 175.132 176.300 0.036 0.000 1.149 284 D CA 1.945 55.969 54.000 0.041 0.000 0.682 284 D CB -0.841 39.997 40.800 0.064 0.000 1.068 284 D HN 0.561 nan 8.370 nan 0.000 0.429 285 T N -1.879 112.678 114.554 0.005 0.000 2.769 285 T HA 0.810 5.145 4.350 -0.024 0.000 0.306 285 T C -2.069 172.579 174.700 -0.087 0.000 1.400 285 T CA 0.078 62.188 62.100 0.016 0.000 1.007 285 T CB 1.457 70.396 68.868 0.118 0.000 1.392 285 T HN 0.687 nan 8.240 nan 0.000 0.500 286 A N 2.247 125.034 122.820 -0.055 0.000 2.491 286 A HA 0.790 5.095 4.320 -0.024 0.000 0.293 286 A C -1.348 176.229 177.584 -0.013 0.000 1.047 286 A CA -0.678 51.253 52.037 -0.176 0.000 0.735 286 A CB 0.409 19.321 19.000 -0.147 0.000 1.281 286 A HN 1.339 nan 8.150 nan 0.000 0.398 287 F N 0.092 119.989 119.950 -0.087 0.000 2.817 287 F HA 0.792 5.308 4.527 -0.018 0.000 0.317 287 F C 0.296 176.025 175.800 -0.118 0.000 1.168 287 F CA -0.690 57.250 58.000 -0.101 0.000 0.911 287 F CB 0.709 39.632 39.000 -0.128 0.000 1.337 287 F HN 0.873 nan 8.300 nan 0.000 0.464 288 G N 0.910 109.838 108.800 0.214 0.000 2.378 288 G HA2 0.524 4.470 3.960 -0.024 0.000 0.255 288 G HA3 0.524 4.470 3.960 -0.024 0.000 0.255 288 G C -0.919 174.001 174.900 0.033 0.000 1.270 288 G CA 0.062 45.185 45.100 0.039 0.000 0.876 288 G HN 1.466 nan 8.290 nan 0.000 0.521 289 V N 0.144 119.997 119.914 -0.102 0.000 3.087 289 V HA 0.724 4.829 4.120 -0.024 0.000 0.306 289 V C -2.861 173.110 176.094 -0.205 0.000 1.187 289 V CA -2.939 59.294 62.300 -0.112 0.000 0.999 289 V CB 2.286 34.119 31.823 0.016 0.000 1.049 289 V HN 0.515 nan 8.190 nan 0.000 0.431 290 P HA 0.410 nan 4.420 nan 0.000 0.276 290 P C -0.530 176.621 177.300 -0.247 0.000 1.253 290 P CA 0.010 62.828 63.100 -0.471 0.000 0.766 290 P CB 1.016 32.065 31.700 -1.086 0.000 0.845 291 V N 0.614 120.433 119.914 -0.159 0.000 2.735 291 V HA 0.613 4.719 4.120 -0.024 0.000 0.310 291 V C -0.115 175.943 176.094 -0.059 0.000 1.061 291 V CA -0.913 61.324 62.300 -0.104 0.000 0.913 291 V CB 2.043 33.806 31.823 -0.100 0.000 1.005 291 V HN 0.392 nan 8.190 nan 0.000 0.428 292 S N 4.591 120.270 115.700 -0.036 0.000 2.474 292 S HA 0.616 5.072 4.470 -0.024 0.000 0.276 292 S C -0.399 174.192 174.600 -0.015 0.000 1.227 292 S CA -0.485 57.711 58.200 -0.008 0.000 1.050 292 S CB -0.416 62.788 63.200 0.006 0.000 0.939 292 S HN 0.677 nan 8.310 nan 0.000 0.490 293 L N 5.176 126.394 121.223 -0.007 0.000 2.295 293 L HA 0.755 5.081 4.340 -0.024 0.000 0.285 293 L C 0.944 177.823 176.870 0.016 0.000 1.035 293 L CA -0.359 54.478 54.840 -0.004 0.000 0.806 293 L CB 1.447 43.497 42.059 -0.014 0.000 1.214 293 L HN 0.884 nan 8.230 nan 0.000 0.426 294 G N 0.477 109.287 108.800 0.016 0.000 2.635 294 G HA2 0.115 4.060 3.960 -0.024 0.000 0.194 294 G HA3 0.115 4.060 3.960 -0.024 0.000 0.194 294 G C 0.240 175.158 174.900 0.030 0.000 1.198 294 G CA 0.144 45.263 45.100 0.031 0.000 0.972 294 G HN 0.388 nan 8.290 nan 0.000 0.520 295 S N 0.787 116.506 115.700 0.031 0.000 2.382 295 S HA -0.081 4.374 4.470 -0.024 0.000 0.228 295 S C 1.818 176.432 174.600 0.023 0.000 1.027 295 S CA 1.297 59.517 58.200 0.032 0.000 0.991 295 S CB -0.204 63.014 63.200 0.030 0.000 0.823 295 S HN 0.493 nan 8.310 nan 0.000 0.469 296 N N 0.653 119.360 118.700 0.012 0.000 2.467 296 N HA 0.166 4.892 4.740 -0.024 0.000 0.184 296 N C 1.253 176.759 175.510 -0.007 0.000 1.106 296 N CA 0.838 53.889 53.050 0.002 0.000 0.892 296 N CB 0.563 39.047 38.487 -0.006 0.000 0.969 296 N HN 0.501 nan 8.380 nan 0.000 0.454 297 G N 0.395 109.193 108.800 -0.003 0.000 3.110 297 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.238 297 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.238 297 G C -0.612 174.274 174.900 -0.022 0.000 1.647 297 G CA -0.229 44.863 45.100 -0.012 0.000 1.146 297 G HN 0.059 nan 8.290 nan 0.000 0.545 298 V N 3.600 123.489 119.914 -0.041 0.000 2.389 298 V HA 0.453 4.558 4.120 -0.024 0.000 0.264 298 V C 0.550 176.617 176.094 -0.045 0.000 1.049 298 V CA -0.379 61.890 62.300 -0.053 0.000 0.932 298 V CB 1.161 32.937 31.823 -0.079 0.000 1.011 298 V HN 0.547 nan 8.190 nan 0.000 0.475 302 I N 1.906 122.414 120.570 -0.104 0.000 2.337 302 I HA 0.128 4.284 4.170 -0.024 0.000 0.291 302 I C -0.062 175.964 176.117 -0.152 0.000 1.046 302 I CA -0.683 60.540 61.300 -0.129 0.000 1.324 302 I CB 0.902 38.815 38.000 -0.145 0.000 1.409 302 I HN 0.171 nan 8.210 nan 0.000 0.494 303 V N 6.696 126.521 119.914 -0.149 0.000 2.406 303 V HA 0.155 4.261 4.120 -0.024 0.000 0.272 303 V C 0.335 176.316 176.094 -0.188 0.000 1.043 303 V CA -0.620 61.619 62.300 -0.101 0.000 0.915 303 V CB 1.070 32.909 31.823 0.027 0.000 0.988 303 V HN 0.666 nan 8.190 nan 0.000 0.466 304 E N 4.985 125.062 120.200 -0.205 0.000 2.026 304 E HA 0.144 4.480 4.350 -0.024 0.000 0.253 304 E C -0.728 175.930 176.600 0.096 0.000 1.056 304 E CA -0.460 55.674 56.400 -0.443 0.000 0.927 304 E CB 0.388 29.678 29.700 -0.683 0.000 1.172 304 E HN 0.586 nan 8.360 nan 0.000 0.445 305 W N 1.409 122.840 121.300 0.219 0.000 2.274 305 W HA -0.045 4.602 4.660 -0.021 0.000 0.345 305 W C 0.731 177.406 176.519 0.261 0.000 1.265 305 W CA -0.570 56.914 57.345 0.231 0.000 1.293 305 W CB -0.140 29.468 29.460 0.247 0.000 1.175 305 W HN 0.370 nan 8.180 nan 0.000 0.577 306 D N 2.300 122.918 120.400 0.363 0.000 2.316 306 D HA 0.367 4.992 4.640 -0.024 0.000 0.245 306 D C -0.530 175.926 176.300 0.260 0.000 1.171 306 D CA -0.069 54.088 54.000 0.263 0.000 0.856 306 D CB 0.300 41.191 40.800 0.153 0.000 1.090 306 D HN 0.117 nan 8.370 nan 0.000 0.476 307 L N 2.531 123.918 121.223 0.274 0.000 2.352 307 L HA 0.397 4.722 4.340 -0.024 0.000 0.269 307 L C 0.516 177.494 176.870 0.180 0.000 1.034 307 L CA -1.339 53.637 54.840 0.227 0.000 0.806 307 L CB 1.033 43.222 42.059 0.217 0.000 1.244 307 L HN 0.454 nan 8.230 nan 0.000 0.447 308 D N -1.008 119.499 120.400 0.178 0.000 2.361 308 D HA -0.035 4.591 4.640 -0.024 0.000 0.239 308 D C 0.323 176.724 176.300 0.170 0.000 1.200 308 D CA -0.305 53.795 54.000 0.166 0.000 0.915 308 D CB 0.572 41.471 40.800 0.165 0.000 1.170 308 D HN 0.423 nan 8.370 nan 0.000 0.444 309 D N -0.501 119.987 120.400 0.147 0.000 2.182 309 D HA -0.213 4.413 4.640 -0.024 0.000 0.201 309 D C 1.547 177.944 176.300 0.163 0.000 0.986 309 D CA 1.204 55.282 54.000 0.128 0.000 0.847 309 D CB -0.645 40.217 40.800 0.104 0.000 0.942 309 D HN 0.656 nan 8.370 nan 0.000 0.467 310 Y N 1.495 121.824 120.300 0.048 0.000 2.181 310 Y HA -0.175 4.361 4.550 -0.023 0.000 0.288 310 Y C 1.839 177.759 175.900 0.034 0.000 1.146 310 Y CA 1.620 59.743 58.100 0.039 0.000 1.164 310 Y CB 0.035 38.520 38.460 0.042 0.000 0.982 310 Y HN -0.054 nan 8.280 nan 0.000 0.515 311 E N 0.018 120.305 120.200 0.145 0.000 2.170 311 E HA -0.156 4.179 4.350 -0.024 0.000 0.191 311 E C 2.107 178.666 176.600 -0.068 0.000 0.981 311 E CA 0.954 57.335 56.400 -0.031 0.000 0.830 311 E CB -0.105 29.680 29.700 0.141 0.000 0.775 311 E HN 0.634 nan 8.360 nan 0.000 0.470 312 Q N 0.826 120.640 119.800 0.022 0.000 2.181 312 Q HA -0.199 4.127 4.340 -0.024 0.000 0.205 312 Q C 1.301 177.296 176.000 -0.008 0.000 0.980 312 Q CA 1.345 57.168 55.803 0.032 0.000 0.862 312 Q CB -0.025 28.769 28.738 0.094 0.000 0.905 312 Q HN 0.260 nan 8.270 nan 0.000 0.429 313 D N 0.592 120.965 120.400 -0.045 0.000 2.123 313 D HA -0.093 4.532 4.640 -0.024 0.000 0.200 313 D C 1.917 178.116 176.300 -0.167 0.000 0.976 313 D CA 0.836 54.789 54.000 -0.078 0.000 0.831 313 D CB -0.197 40.566 40.800 -0.062 0.000 0.974 313 D HN 0.169 nan 8.370 nan 0.000 0.469 314 L N 0.133 121.192 121.223 -0.274 0.000 2.042 314 L HA -0.148 4.178 4.340 -0.024 0.000 0.210 314 L C 2.545 179.215 176.870 -0.333 0.000 1.076 314 L CA 0.952 55.598 54.840 -0.323 0.000 0.749 314 L CB -0.371 41.446 42.059 -0.404 0.000 0.893 314 L HN 0.040 nan 8.230 nan 0.000 0.432 315 M N -0.543 118.860 119.600 -0.328 0.000 2.159 315 M HA -0.191 4.275 4.480 -0.024 0.000 0.263 315 M C 2.338 178.319 176.300 -0.532 0.000 1.063 315 M CA 1.857 56.864 55.300 -0.488 0.000 1.110 315 M CB -0.062 32.315 32.600 -0.372 0.000 1.374 315 M HN 0.300 nan 8.290 nan 0.000 0.411 316 A N 0.197 122.860 122.820 -0.261 0.000 1.898 316 A HA -0.173 4.132 4.320 -0.024 0.000 0.216 316 A C 1.650 179.101 177.584 -0.222 0.000 1.181 316 A CA 1.931 53.861 52.037 -0.178 0.000 0.620 316 A CB -0.800 18.231 19.000 0.052 0.000 0.819 316 A HN 0.514 nan 8.150 nan 0.000 0.442 317 D N 0.317 120.592 120.400 -0.209 0.000 2.117 317 D HA -0.075 4.551 4.640 -0.024 0.000 0.197 317 D C 2.212 178.368 176.300 -0.241 0.000 0.987 317 D CA 1.527 55.416 54.000 -0.185 0.000 0.829 317 D CB -0.470 40.228 40.800 -0.170 0.000 0.961 317 D HN 0.422 nan 8.370 nan 0.000 0.460 318 A N 1.083 123.679 122.820 -0.374 0.000 1.933 318 A HA -0.056 4.250 4.320 -0.024 0.000 0.218 318 A C 2.305 179.651 177.584 -0.398 0.000 1.175 318 A CA 2.200 53.972 52.037 -0.442 0.000 0.628 318 A CB -0.607 17.981 19.000 -0.687 0.000 0.814 318 A HN 0.247 nan 8.150 nan 0.000 0.444 319 A N -0.531 122.000 122.820 -0.481 0.000 1.841 319 A HA -0.113 4.193 4.320 -0.024 0.000 0.214 319 A C 1.999 179.530 177.584 -0.088 0.000 1.195 319 A CA 1.642 53.525 52.037 -0.257 0.000 0.611 319 A CB -0.470 18.166 19.000 -0.608 0.000 0.835 319 A HN 0.396 nan 8.150 nan 0.000 0.443 320 E N -0.093 120.045 120.200 -0.105 0.000 2.077 320 E HA -0.184 4.152 4.350 -0.024 0.000 0.193 320 E C 2.001 178.589 176.600 -0.022 0.000 0.989 320 E CA 1.341 57.723 56.400 -0.029 0.000 0.800 320 E CB -0.342 29.341 29.700 -0.028 0.000 0.746 320 E HN 0.690 nan 8.360 nan 0.000 0.452 321 K N 0.725 121.093 120.400 -0.053 0.000 2.009 321 K HA -0.122 4.184 4.320 -0.024 0.000 0.210 321 K C 2.314 178.915 176.600 0.003 0.000 1.049 321 K CA 1.096 57.362 56.287 -0.034 0.000 0.929 321 K CB -0.178 32.285 32.500 -0.062 0.000 0.714 321 K HN 0.071 nan 8.250 nan 0.000 0.440 322 L N 0.531 121.762 121.223 0.013 0.000 2.141 322 L HA -0.127 4.199 4.340 -0.024 0.000 0.209 322 L C 2.677 179.613 176.870 0.111 0.000 1.094 322 L CA 0.806 55.687 54.840 0.067 0.000 0.763 322 L CB -0.415 41.698 42.059 0.089 0.000 0.908 322 L HN 0.284 nan 8.230 nan 0.000 0.437 323 S N -0.069 115.686 115.700 0.092 0.000 2.365 323 S HA -0.235 4.220 4.470 -0.024 0.000 0.225 323 S C 1.660 176.327 174.600 0.113 0.000 1.039 323 S CA 1.877 60.142 58.200 0.109 0.000 1.033 323 S CB -0.176 63.074 63.200 0.084 0.000 0.887 323 S HN 0.437 nan 8.310 nan 0.000 0.447 324 D N 0.480 120.921 120.400 0.069 0.000 2.123 324 D HA -0.055 4.571 4.640 -0.024 0.000 0.200 324 D C 2.258 178.585 176.300 0.045 0.000 0.976 324 D CA 0.887 54.916 54.000 0.049 0.000 0.831 324 D CB -0.355 40.459 40.800 0.024 0.000 0.974 324 D HN 0.581 nan 8.370 nan 0.000 0.469 325 Q N -0.265 119.564 119.800 0.048 0.000 2.084 325 Q HA -0.185 4.141 4.340 -0.024 0.000 0.202 325 Q C 2.084 178.098 176.000 0.023 0.000 0.978 325 Q CA 0.933 56.752 55.803 0.027 0.000 0.844 325 Q CB -0.242 28.515 28.738 0.031 0.000 0.898 325 Q HN 0.353 nan 8.270 nan 0.000 0.426 326 Y N 2.280 122.585 120.300 0.008 0.000 2.151 326 Y HA -0.286 4.253 4.550 -0.019 0.000 0.284 326 Y C 1.688 177.593 175.900 0.008 0.000 1.166 326 Y CA 1.835 59.943 58.100 0.013 0.000 1.163 326 Y CB -0.123 38.363 38.460 0.043 0.000 0.974 326 Y HN 0.126 nan 8.280 nan 0.000 0.511 327 D N -0.112 120.298 120.400 0.018 0.000 2.182 327 D HA -0.174 4.451 4.640 -0.024 0.000 0.201 327 D C 2.010 178.243 176.300 -0.112 0.000 0.986 327 D CA 1.467 55.452 54.000 -0.025 0.000 0.847 327 D CB -0.135 40.687 40.800 0.036 0.000 0.942 327 D HN 0.420 nan 8.370 nan 0.000 0.467 328 K N -0.009 120.324 120.400 -0.112 0.000 1.984 328 K HA -0.071 4.235 4.320 -0.024 0.000 0.209 328 K C 2.353 178.852 176.600 -0.167 0.000 1.046 328 K CA 1.158 57.379 56.287 -0.110 0.000 0.934 328 K CB -0.186 32.269 32.500 -0.075 0.000 0.717 328 K HN 0.243 nan 8.250 nan 0.000 0.438 329 I N -1.330 119.096 120.570 -0.239 0.000 2.353 329 I HA -0.060 4.096 4.170 -0.024 0.000 0.248 329 I C 1.155 177.029 176.117 -0.404 0.000 1.119 329 I CA 0.092 61.217 61.300 -0.292 0.000 1.417 329 I CB -0.382 37.437 38.000 -0.302 0.000 1.078 329 I HN -0.077 nan 8.210 nan 0.000 0.421 330 S N 0.000 115.326 115.700 -0.623 0.000 2.498 330 S HA 0.000 4.456 4.470 -0.024 0.000 0.327 330 S CA 0.000 57.853 58.200 -0.578 0.000 1.107 330 S CB 0.000 63.017 63.200 -0.305 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517