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 3mfs_1_A DATA FIRST_RESID 4 DATA SEQUENCE DDVLFEDVYE LCEVIGKGAF SVVRRCINRE TGQQFAVKIV DVAKFTSSPG DATA SEQUENCE LSTEDLKREA SICHMLKHPH IVELLETYSS DGMLYMVFEF MDGADLCFEI DATA SEQUENCE VKRADAGFVY SEAVASHYMR QILEALRYCH DNNIIHRDVK PENVLLASKE DATA SEQUENCE NSAPVKLGDF GVAIQLGESG LVAGGRVGTP HFMAPEVVKR EPYGKPVDVW DATA SEQUENCE GCGVILFILL SGCLPFYGTK ERLFEGIIKG KYKMNPRQWS HISESAKDLV DATA SEQUENCE RRMLMLDPAE RITVYEALNH PWLKERDRYA YKIHLPETVE QLRKFNARRK DATA SEQUENCE LKG 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.309 176.300 0.016 0.000 2.045 4 D CA 0.000 54.006 54.000 0.009 0.000 0.868 4 D CB 0.000 40.804 40.800 0.008 0.000 0.688 5 D N -1.184 119.227 120.400 0.018 0.000 8.589 5 D HA -0.228 4.435 4.640 0.038 0.000 0.344 5 D C 0.406 176.729 176.300 0.037 0.000 2.817 5 D CA 1.212 55.231 54.000 0.031 0.000 1.929 5 D CB 0.008 40.833 40.800 0.040 0.000 1.170 5 D HN 0.010 nan 8.370 nan 0.000 1.202 6 V N -0.583 119.370 119.914 0.065 0.000 6.445 6 V HA 0.782 4.925 4.120 0.038 0.000 0.170 6 V C 0.314 176.440 176.094 0.052 0.000 1.412 6 V CA -0.116 62.223 62.300 0.064 0.000 1.085 6 V CB 0.051 31.944 31.823 0.117 0.000 2.108 6 V HN 0.755 nan 8.190 nan 0.000 0.317 7 L N -1.030 120.222 121.223 0.050 0.000 5.004 7 L HA 0.084 4.447 4.340 0.038 0.000 0.245 7 L C 0.015 176.766 176.870 -0.199 0.000 1.084 7 L CA -0.631 54.191 54.840 -0.030 0.000 0.970 7 L CB 0.841 42.877 42.059 -0.038 0.000 1.692 7 L HN 0.440 nan 8.230 nan 0.000 0.407 8 F N 2.867 122.476 119.950 -0.568 0.000 2.091 8 F HA -0.180 4.369 4.527 0.037 0.000 0.299 8 F C 1.700 177.202 175.800 -0.496 0.000 1.103 8 F CA 2.434 59.866 58.000 -0.947 0.000 1.228 8 F CB 0.188 38.364 39.000 -1.373 0.000 0.984 8 F HN 0.678 nan 8.300 nan 0.000 0.477 9 E N -0.277 119.718 120.200 -0.342 0.000 2.478 9 E HA -0.146 4.227 4.350 0.038 0.000 0.198 9 E C 1.416 177.865 176.600 -0.252 0.000 1.046 9 E CA 0.578 56.816 56.400 -0.270 0.000 0.870 9 E CB -0.163 29.513 29.700 -0.040 0.000 0.818 9 E HN 0.517 nan 8.360 nan 0.000 0.527 10 D N -0.138 120.109 120.400 -0.254 0.000 2.149 10 D HA -0.098 4.565 4.640 0.038 0.000 0.201 10 D C 1.870 178.005 176.300 -0.275 0.000 0.972 10 D CA 0.779 54.658 54.000 -0.202 0.000 0.835 10 D CB 0.264 40.978 40.800 -0.143 0.000 0.966 10 D HN 0.069 nan 8.370 nan 0.000 0.476 11 V N -0.612 119.048 119.914 -0.424 0.000 2.685 11 V HA -0.024 4.119 4.120 0.038 0.000 0.244 11 V C 0.208 175.836 176.094 -0.776 0.000 1.054 11 V CA 0.798 62.749 62.300 -0.581 0.000 1.076 11 V CB -0.145 31.287 31.823 -0.651 0.000 0.725 11 V HN 0.042 nan 8.190 nan 0.000 0.467 12 Y N -0.197 119.718 120.300 -0.641 0.000 2.485 12 Y HA 0.529 5.102 4.550 0.037 0.000 0.345 12 Y C 0.147 175.823 175.900 -0.375 0.000 0.998 12 Y CA -1.219 56.549 58.100 -0.553 0.000 1.059 12 Y CB 1.349 39.260 38.460 -0.915 0.000 1.234 12 Y HN 0.036 nan 8.280 nan 0.000 0.461 13 E N 3.291 123.482 120.200 -0.014 0.000 2.200 13 E HA 0.364 4.736 4.350 0.038 0.000 0.283 13 E C -1.360 175.300 176.600 0.099 0.000 1.015 13 E CA -0.482 55.929 56.400 0.018 0.000 0.819 13 E CB 0.709 30.413 29.700 0.007 0.000 1.081 13 E HN 0.656 nan 8.360 nan 0.000 0.397 14 L N 4.587 125.892 121.223 0.135 0.000 2.410 14 L HA 0.183 4.545 4.340 0.038 0.000 0.273 14 L C -0.098 176.833 176.870 0.100 0.000 1.152 14 L CA -0.540 54.406 54.840 0.176 0.000 0.855 14 L CB 0.594 42.770 42.059 0.196 0.000 1.129 14 L HN 0.770 nan 8.230 nan 0.000 0.463 15 C N 0.877 120.229 119.300 0.087 0.000 3.363 15 C HA 0.394 4.876 4.460 0.038 0.000 0.364 15 C C -0.078 174.942 174.990 0.050 0.000 2.827 15 C CA -0.893 58.153 59.018 0.046 0.000 1.656 15 C CB 1.117 28.862 27.740 0.008 0.000 3.126 15 C HN 0.732 nan 8.230 nan 0.000 0.506 16 E N 0.845 121.067 120.200 0.036 0.000 2.415 16 E HA 0.294 4.666 4.350 0.038 0.000 0.262 16 E C -0.707 175.927 176.600 0.057 0.000 1.038 16 E CA -0.126 56.299 56.400 0.041 0.000 0.921 16 E CB -0.009 29.712 29.700 0.035 0.000 0.950 16 E HN 0.308 nan 8.360 nan 0.000 0.438 17 V N 3.771 123.713 119.914 0.046 0.000 2.529 17 V HA -0.042 4.101 4.120 0.038 0.000 0.292 17 V C 1.165 177.287 176.094 0.047 0.000 1.028 17 V CA 0.490 62.817 62.300 0.045 0.000 1.074 17 V CB 0.058 31.898 31.823 0.028 0.000 0.958 17 V HN 0.644 nan 8.190 nan 0.000 0.481 18 I N 3.120 123.726 120.570 0.060 0.000 2.556 18 I HA 0.351 4.543 4.170 0.038 0.000 0.251 18 I C 1.201 177.327 176.117 0.015 0.000 1.105 18 I CA 1.015 62.347 61.300 0.053 0.000 1.436 18 I CB 0.084 38.139 38.000 0.092 0.000 1.139 18 I HN 0.745 nan 8.210 nan 0.000 0.438 19 G N 0.321 109.131 108.800 0.017 0.000 2.649 19 G HA2 0.499 4.481 3.960 0.038 0.000 0.290 19 G HA3 0.499 4.481 3.960 0.038 0.000 0.290 19 G C -1.520 173.383 174.900 0.005 0.000 1.426 19 G CA -0.586 44.515 45.100 0.002 0.000 0.794 19 G HN -0.192 nan 8.290 nan 0.000 0.483 20 K N -0.552 119.847 120.400 -0.001 0.000 2.267 20 K HA 0.707 5.049 4.320 0.038 0.000 0.246 20 K C 0.060 176.659 176.600 -0.002 0.000 0.954 20 K CA -0.667 55.619 56.287 -0.002 0.000 0.824 20 K CB 2.554 35.047 32.500 -0.012 0.000 1.167 20 K HN 0.659 nan 8.250 nan 0.000 0.431 21 G N -0.352 108.450 108.800 0.004 0.000 3.107 21 G HA2 0.470 4.453 3.960 0.038 0.000 0.232 21 G HA3 0.470 4.453 3.960 0.038 0.000 0.232 21 G C 0.521 175.400 174.900 -0.036 0.000 1.339 21 G CA -0.089 45.017 45.100 0.010 0.000 1.033 21 G HN 0.534 nan 8.290 nan 0.000 0.567 22 A N -1.066 121.727 122.820 -0.046 0.000 1.873 22 A HA 0.224 4.567 4.320 0.038 0.000 0.215 22 A C 1.385 178.639 177.584 -0.551 0.000 1.186 22 A CA 1.440 53.300 52.037 -0.295 0.000 0.616 22 A CB -0.375 18.479 19.000 -0.244 0.000 0.823 22 A HN 0.497 nan 8.150 nan 0.000 0.442 23 F N -0.454 119.568 119.950 0.120 0.000 2.772 23 F HA 0.253 4.803 4.527 0.037 0.000 0.316 23 F C 0.684 176.534 175.800 0.083 0.000 1.114 23 F CA 0.177 58.255 58.000 0.130 0.000 1.191 23 F CB 0.477 39.638 39.000 0.268 0.000 1.065 23 F HN 0.143 nan 8.300 nan 0.000 0.534 24 S N -0.390 115.409 115.700 0.165 0.000 2.568 24 S HA 0.805 5.297 4.470 0.038 0.000 0.293 24 S C -1.155 173.468 174.600 0.038 0.000 1.089 24 S CA -0.845 57.409 58.200 0.089 0.000 0.945 24 S CB 2.376 65.629 63.200 0.089 0.000 1.077 24 S HN -0.096 nan 8.310 nan 0.000 0.485 25 V N 1.972 121.896 119.914 0.017 0.000 2.540 25 V HA 0.635 4.777 4.120 0.038 0.000 0.302 25 V C -1.082 175.024 176.094 0.019 0.000 1.035 25 V CA -0.618 61.690 62.300 0.013 0.000 0.873 25 V CB 1.821 33.649 31.823 0.009 0.000 0.992 25 V HN 0.918 nan 8.190 nan 0.000 0.428 26 V N 8.007 127.938 119.914 0.029 0.000 2.394 26 V HA 0.634 4.777 4.120 0.038 0.000 0.282 26 V C 0.078 176.214 176.094 0.071 0.000 1.031 26 V CA -0.526 61.804 62.300 0.049 0.000 0.881 26 V CB 1.561 33.404 31.823 0.034 0.000 0.982 26 V HN 0.875 nan 8.190 nan 0.000 0.451 27 R N 3.075 123.634 120.500 0.098 0.000 2.686 27 R HA 0.541 4.903 4.340 0.038 0.000 0.283 27 R C -0.428 175.968 176.300 0.159 0.000 0.978 27 R CA -1.011 55.157 56.100 0.112 0.000 0.897 27 R CB 2.590 32.946 30.300 0.093 0.000 1.192 27 R HN 0.641 nan 8.270 nan 0.000 0.457 28 R N 1.514 122.102 120.500 0.147 0.000 2.590 28 R HA 0.198 4.560 4.340 0.038 0.000 0.274 28 R C -0.536 175.804 176.300 0.066 0.000 1.061 28 R CA 0.069 56.211 56.100 0.070 0.000 1.081 28 R CB 0.304 30.551 30.300 -0.088 0.000 0.984 28 R HN 0.815 nan 8.270 nan 0.000 0.448 29 C N 2.991 122.340 119.300 0.082 0.000 3.090 29 C HA 0.701 5.184 4.460 0.038 0.000 0.305 29 C C -0.559 174.541 174.990 0.184 0.000 1.292 29 C CA -1.181 57.930 59.018 0.156 0.000 1.482 29 C CB 0.791 28.685 27.740 0.256 0.000 1.897 29 C HN 0.773 nan 8.230 nan 0.000 0.469 30 I N 2.659 123.357 120.570 0.213 0.000 2.436 30 I HA 0.308 4.501 4.170 0.038 0.000 0.289 30 I C -0.231 176.040 176.117 0.257 0.000 1.010 30 I CA -0.251 61.164 61.300 0.192 0.000 1.098 30 I CB 1.455 39.483 38.000 0.045 0.000 1.266 30 I HN 0.797 nan 8.210 nan 0.000 0.434 31 N N 6.104 124.981 118.700 0.295 0.000 2.452 31 N HA 0.071 4.833 4.740 0.038 0.000 0.266 31 N C 0.956 176.415 175.510 -0.085 0.000 1.209 31 N CA 0.306 53.332 53.050 -0.039 0.000 0.929 31 N CB 0.977 39.505 38.487 0.068 0.000 1.063 31 N HN 0.590 nan 8.380 nan 0.000 0.472 32 R N 2.359 122.751 120.500 -0.181 0.000 2.096 32 R HA -0.107 4.255 4.340 0.038 0.000 0.235 32 R C 1.353 177.598 176.300 -0.093 0.000 1.127 32 R CA 1.075 57.102 56.100 -0.122 0.000 0.968 32 R CB 0.139 30.350 30.300 -0.148 0.000 0.861 32 R HN 0.640 nan 8.270 nan 0.000 0.440 33 E N -0.148 119.987 120.200 -0.108 0.000 2.015 33 E HA -0.126 4.247 4.350 0.038 0.000 0.191 33 E C 2.155 178.729 176.600 -0.043 0.000 0.991 33 E CA 2.079 58.435 56.400 -0.073 0.000 0.802 33 E CB -0.251 29.402 29.700 -0.079 0.000 0.759 33 E HN 0.437 nan 8.360 nan 0.000 0.447 34 T N -3.197 111.341 114.554 -0.027 0.000 3.035 34 T HA 0.189 4.561 4.350 0.038 0.000 0.259 34 T C 1.586 176.284 174.700 -0.003 0.000 1.078 34 T CA 1.072 63.171 62.100 -0.001 0.000 1.132 34 T CB 0.240 69.128 68.868 0.034 0.000 0.900 34 T HN 0.300 nan 8.240 nan 0.000 0.480 35 G N 1.930 110.727 108.800 -0.004 0.000 2.162 35 G HA2 -0.296 3.686 3.960 0.038 0.000 0.260 35 G HA3 -0.296 3.686 3.960 0.038 0.000 0.260 35 G C -0.042 174.843 174.900 -0.025 0.000 0.976 35 G CA 0.340 45.432 45.100 -0.013 0.000 0.655 35 G HN 1.076 nan 8.290 nan 0.000 0.533 36 Q N -0.066 119.725 119.800 -0.014 0.000 2.306 36 Q HA 0.636 4.999 4.340 0.038 0.000 0.241 36 Q C -0.019 175.841 176.000 -0.234 0.000 0.948 36 Q CA -0.516 55.212 55.803 -0.126 0.000 0.886 36 Q CB 0.966 29.613 28.738 -0.151 0.000 1.227 36 Q HN 0.462 nan 8.270 nan 0.000 0.457 37 Q N 1.339 120.903 119.800 -0.394 0.000 2.259 37 Q HA 0.454 4.817 4.340 0.038 0.000 0.249 37 Q C -1.284 174.334 176.000 -0.637 0.000 0.914 37 Q CA -0.115 55.436 55.803 -0.419 0.000 0.904 37 Q CB 0.842 29.272 28.738 -0.515 0.000 1.213 37 Q HN 0.525 nan 8.270 nan 0.000 0.428 38 F N -0.235 119.740 119.950 0.042 0.000 2.675 38 F HA 0.715 5.264 4.527 0.037 0.000 0.324 38 F C -0.463 175.471 175.800 0.223 0.000 1.106 38 F CA -1.126 56.986 58.000 0.186 0.000 0.970 38 F CB 1.435 40.532 39.000 0.161 0.000 1.385 38 F HN 0.475 nan 8.300 nan 0.000 0.489 39 A N 0.938 124.084 122.820 0.543 0.000 2.318 39 A HA 0.716 5.059 4.320 0.038 0.000 0.324 39 A C -1.614 176.183 177.584 0.354 0.000 1.170 39 A CA -0.789 51.511 52.037 0.438 0.000 0.810 39 A CB 1.456 20.707 19.000 0.419 0.000 1.198 39 A HN 0.639 nan 8.150 nan 0.000 0.484 40 V N 2.980 123.039 119.914 0.242 0.000 2.417 40 V HA 0.518 4.661 4.120 0.038 0.000 0.291 40 V C -0.137 176.039 176.094 0.137 0.000 1.024 40 V CA -0.681 61.712 62.300 0.156 0.000 0.861 40 V CB 1.426 33.242 31.823 -0.012 0.000 0.985 40 V HN 0.891 nan 8.190 nan 0.000 0.436 41 K N 6.962 127.479 120.400 0.195 0.000 2.253 41 K HA 0.572 4.914 4.320 0.038 0.000 0.277 41 K C -1.076 175.531 176.600 0.012 0.000 1.053 41 K CA -0.493 55.869 56.287 0.126 0.000 0.892 41 K CB 0.862 33.498 32.500 0.227 0.000 1.102 41 K HN 0.728 nan 8.250 nan 0.000 0.469 42 I N 4.992 125.524 120.570 -0.064 0.000 2.355 42 I HA 0.226 4.419 4.170 0.038 0.000 0.288 42 I C -0.757 175.272 176.117 -0.146 0.000 0.999 42 I CA -1.106 60.071 61.300 -0.206 0.000 1.163 42 I CB 1.816 39.669 38.000 -0.245 0.000 1.316 42 I HN 0.234 nan 8.210 nan 0.000 0.454 43 V N 4.864 124.668 119.914 -0.184 0.000 2.417 43 V HA 0.209 4.351 4.120 0.038 0.000 0.291 43 V C 0.014 176.043 176.094 -0.108 0.000 1.024 43 V CA -0.690 61.552 62.300 -0.097 0.000 0.861 43 V CB 1.872 33.606 31.823 -0.148 0.000 0.985 43 V HN 0.637 nan 8.190 nan 0.000 0.436 44 D N 3.713 124.118 120.400 0.007 0.000 2.348 44 D HA 0.106 4.768 4.640 0.038 0.000 0.259 44 D C 1.064 177.382 176.300 0.030 0.000 1.296 44 D CA 0.214 54.227 54.000 0.022 0.000 0.931 44 D CB 1.675 42.535 40.800 0.100 0.000 1.067 44 D HN 0.304 nan 8.370 nan 0.000 0.503 45 V N 4.597 124.492 119.914 -0.033 0.000 2.287 45 V HA -0.297 3.845 4.120 0.038 0.000 0.248 45 V C 2.446 178.550 176.094 0.016 0.000 1.053 45 V CA 2.241 64.521 62.300 -0.034 0.000 1.027 45 V CB -0.637 31.154 31.823 -0.053 0.000 0.646 45 V HN 0.677 nan 8.190 nan 0.000 0.447 46 A N -0.248 122.581 122.820 0.015 0.000 1.858 46 A HA -0.246 4.096 4.320 0.038 0.000 0.216 46 A C 2.290 179.881 177.584 0.013 0.000 1.190 46 A CA 2.066 54.113 52.037 0.016 0.000 0.617 46 A CB -0.516 18.495 19.000 0.020 0.000 0.827 46 A HN 0.530 nan 8.150 nan 0.000 0.443 47 K N -1.640 118.789 120.400 0.049 0.000 2.063 47 K HA -0.173 4.170 4.320 0.038 0.000 0.208 47 K C 1.830 178.317 176.600 -0.190 0.000 1.048 47 K CA 1.712 58.050 56.287 0.085 0.000 0.928 47 K CB -0.378 32.285 32.500 0.270 0.000 0.713 47 K HN 0.527 nan 8.250 nan 0.000 0.442 48 F N 1.871 121.523 119.950 -0.497 0.000 2.113 48 F HA -0.216 4.333 4.527 0.037 0.000 0.297 48 F C 2.285 177.750 175.800 -0.559 0.000 1.103 48 F CA 1.615 59.043 58.000 -0.953 0.000 1.248 48 F CB -0.214 38.473 39.000 -0.523 0.000 0.999 48 F HN -0.070 nan 8.300 nan 0.000 0.475 49 T N -0.986 113.538 114.554 -0.050 0.000 2.770 49 T HA -0.098 4.275 4.350 0.038 0.000 0.263 49 T C 1.232 175.863 174.700 -0.115 0.000 1.039 49 T CA 1.304 63.380 62.100 -0.041 0.000 1.142 49 T CB -0.413 68.469 68.868 0.023 0.000 0.868 49 T HN 0.046 nan 8.240 nan 0.000 0.435 50 S N 2.252 117.894 115.700 -0.096 0.000 4.120 50 S HA 0.374 4.866 4.470 0.038 0.000 0.215 50 S C 0.237 174.782 174.600 -0.092 0.000 1.347 50 S CA -0.324 57.835 58.200 -0.067 0.000 0.889 50 S CB -0.314 62.873 63.200 -0.021 0.000 1.585 50 S HN 0.330 nan 8.310 nan 0.000 0.447 51 S N 2.489 118.101 115.700 -0.145 0.000 2.769 51 S HA 0.280 4.773 4.470 0.038 0.000 0.150 51 S C -3.051 171.467 174.600 -0.136 0.000 1.034 51 S CA -1.107 57.014 58.200 -0.132 0.000 1.096 51 S CB -0.016 63.023 63.200 -0.269 0.000 1.567 51 S HN 0.146 nan 8.310 nan 0.000 0.435 52 P HA 0.146 nan 4.420 nan 0.000 0.263 52 P C 1.175 178.433 177.300 -0.069 0.000 1.145 52 P CA 2.382 65.447 63.100 -0.058 0.000 0.755 52 P CB 0.026 31.709 31.700 -0.028 0.000 0.746 53 G N 1.530 110.292 108.800 -0.063 0.000 2.234 53 G HA2 -0.214 3.769 3.960 0.038 0.000 0.235 53 G HA3 -0.214 3.769 3.960 0.038 0.000 0.235 53 G C -0.237 174.613 174.900 -0.082 0.000 0.997 53 G CA -0.228 44.839 45.100 -0.056 0.000 0.623 53 G HN 0.503 nan 8.290 nan 0.000 0.514 54 L N 1.898 123.029 121.223 -0.154 0.000 2.341 54 L HA 0.734 5.096 4.340 0.038 0.000 0.278 54 L C 0.607 177.421 176.870 -0.092 0.000 1.005 54 L CA -0.243 54.473 54.840 -0.207 0.000 0.818 54 L CB 2.135 43.797 42.059 -0.661 0.000 1.259 54 L HN 0.394 nan 8.230 nan 0.000 0.418 55 S N -0.278 115.448 115.700 0.043 0.000 2.921 55 S HA 0.452 4.944 4.470 0.038 0.000 0.315 55 S C 0.736 175.417 174.600 0.135 0.000 1.087 55 S CA -0.293 57.946 58.200 0.065 0.000 0.877 55 S CB 1.359 64.579 63.200 0.034 0.000 1.340 55 S HN 0.511 nan 8.310 nan 0.000 0.622 56 T N 0.767 115.363 114.554 0.071 0.000 2.857 56 T HA -0.003 4.370 4.350 0.038 0.000 0.266 56 T C 1.671 176.391 174.700 0.034 0.000 1.048 56 T CA 1.501 63.626 62.100 0.042 0.000 1.139 56 T CB -0.576 68.300 68.868 0.014 0.000 0.874 56 T HN 0.765 nan 8.240 nan 0.000 0.455 57 E N 2.087 122.312 120.200 0.041 0.000 2.114 57 E HA -0.235 4.138 4.350 0.038 0.000 0.199 57 E C 1.464 178.098 176.600 0.055 0.000 1.008 57 E CA 1.893 58.316 56.400 0.038 0.000 0.810 57 E CB -0.484 29.238 29.700 0.035 0.000 0.739 57 E HN 0.463 nan 8.360 nan 0.000 0.456 58 D N -0.385 120.077 120.400 0.103 0.000 2.117 58 D HA -0.127 4.535 4.640 0.038 0.000 0.197 58 D C 1.885 178.229 176.300 0.074 0.000 0.987 58 D CA 1.330 55.420 54.000 0.151 0.000 0.829 58 D CB -0.083 40.901 40.800 0.307 0.000 0.961 58 D HN 0.245 nan 8.370 nan 0.000 0.460 59 L N 0.071 121.276 121.223 -0.031 0.000 2.109 59 L HA -0.073 4.289 4.340 0.038 0.000 0.207 59 L C 2.299 179.121 176.870 -0.080 0.000 1.086 59 L CA 0.941 55.669 54.840 -0.186 0.000 0.760 59 L CB -0.182 41.694 42.059 -0.304 0.000 0.910 59 L HN -0.061 nan 8.230 nan 0.000 0.437 60 K N 0.438 120.816 120.400 -0.037 0.000 2.103 60 K HA -0.171 4.171 4.320 0.038 0.000 0.204 60 K C 2.289 178.892 176.600 0.004 0.000 1.052 60 K CA 1.135 57.411 56.287 -0.020 0.000 0.945 60 K CB 0.097 32.591 32.500 -0.010 0.000 0.722 60 K HN 0.283 nan 8.250 nan 0.000 0.443 61 R N 0.363 120.876 120.500 0.023 0.000 2.115 61 R HA -0.094 4.268 4.340 0.038 0.000 0.226 61 R C 1.977 178.310 176.300 0.054 0.000 1.100 61 R CA 1.615 57.739 56.100 0.040 0.000 0.980 61 R CB -0.330 30.000 30.300 0.050 0.000 0.875 61 R HN 0.188 nan 8.270 nan 0.000 0.445 62 E N 1.027 121.259 120.200 0.055 0.000 2.051 62 E HA -0.195 4.178 4.350 0.038 0.000 0.192 62 E C 2.003 178.649 176.600 0.075 0.000 0.991 62 E CA 1.332 57.782 56.400 0.083 0.000 0.799 62 E CB -0.174 29.571 29.700 0.075 0.000 0.748 62 E HN 0.486 nan 8.360 nan 0.000 0.449 63 A N 0.394 123.234 122.820 0.032 0.000 1.933 63 A HA -0.152 4.191 4.320 0.038 0.000 0.218 63 A C 2.380 179.986 177.584 0.038 0.000 1.175 63 A CA 1.709 53.753 52.037 0.011 0.000 0.628 63 A CB -0.645 18.332 19.000 -0.039 0.000 0.814 63 A HN 0.284 nan 8.150 nan 0.000 0.444 64 S N -0.478 115.249 115.700 0.044 0.000 2.356 64 S HA -0.115 4.377 4.470 0.038 0.000 0.223 64 S C 1.839 176.485 174.600 0.076 0.000 1.032 64 S CA 1.501 59.745 58.200 0.073 0.000 1.005 64 S CB -0.427 62.804 63.200 0.052 0.000 0.867 64 S HN 0.538 nan 8.310 nan 0.000 0.449 65 I N 0.629 121.233 120.570 0.055 0.000 2.202 65 I HA -0.219 3.973 4.170 0.038 0.000 0.242 65 I C 2.361 178.462 176.117 -0.027 0.000 1.091 65 I CA 0.834 62.151 61.300 0.030 0.000 1.368 65 I CB -0.379 37.665 38.000 0.073 0.000 1.058 65 I HN 0.380 nan 8.210 nan 0.000 0.410 66 C N -0.276 119.022 119.300 -0.005 0.000 2.425 66 C HA -0.209 4.273 4.460 0.038 0.000 0.277 66 C C 2.835 177.834 174.990 0.015 0.000 1.280 66 C CA 1.089 60.089 59.018 -0.030 0.000 1.744 66 C CB -1.428 26.357 27.740 0.075 0.000 1.989 66 C HN 0.557 nan 8.230 nan 0.000 0.491 67 H N 0.320 119.355 119.070 -0.057 0.000 2.387 67 H HA -0.111 4.469 4.556 0.040 0.000 0.299 67 H C 2.156 177.473 175.328 -0.019 0.000 1.099 67 H CA 1.902 57.920 56.048 -0.049 0.000 1.315 67 H CB -0.364 29.369 29.762 -0.047 0.000 1.380 67 H HN 0.380 nan 8.280 nan 0.000 0.513 68 M N -0.293 119.248 119.600 -0.099 0.000 2.236 68 M HA 0.031 4.533 4.480 0.038 0.000 0.266 68 M C 0.036 176.323 176.300 -0.021 0.000 1.070 68 M CA 0.697 55.919 55.300 -0.129 0.000 1.137 68 M CB 0.202 32.764 32.600 -0.063 0.000 1.378 68 M HN 0.130 nan 8.290 nan 0.000 0.426 69 L N 3.553 124.778 121.223 0.003 0.000 2.433 69 L HA 0.128 4.491 4.340 0.038 0.000 0.284 69 L C -0.484 176.468 176.870 0.137 0.000 1.120 69 L CA -0.123 54.804 54.840 0.145 0.000 0.879 69 L CB -0.033 41.994 42.059 -0.052 0.000 1.232 69 L HN 0.026 nan 8.230 nan 0.000 0.454 70 K N 4.120 124.636 120.400 0.193 0.000 2.394 70 K HA 0.485 4.827 4.320 0.038 0.000 0.260 70 K C -0.993 175.490 176.600 -0.195 0.000 0.967 70 K CA -0.507 55.790 56.287 0.016 0.000 0.855 70 K CB 2.086 34.588 32.500 0.003 0.000 1.101 70 K HN 0.481 nan 8.250 nan 0.000 0.433 71 H N 2.643 121.542 119.070 -0.285 0.000 3.085 71 H HA 0.171 4.747 4.556 0.033 0.000 0.356 71 H C -2.178 173.025 175.328 -0.208 0.000 1.178 71 H CA -1.358 54.448 56.048 -0.402 0.000 1.214 71 H CB 2.655 32.105 29.762 -0.521 0.000 1.881 71 H HN 0.083 nan 8.280 nan 0.000 0.538 72 P HA -0.135 nan 4.420 nan 0.000 0.217 72 P C 0.429 177.472 177.300 -0.428 0.000 1.148 72 P CA 1.432 64.224 63.100 -0.513 0.000 0.834 72 P CB 0.153 31.432 31.700 -0.701 0.000 0.783 73 H N -1.965 117.211 119.070 0.178 0.000 2.469 73 H HA 0.355 4.932 4.556 0.035 0.000 0.286 73 H C 0.385 175.847 175.328 0.223 0.000 1.106 73 H CA -0.206 55.970 56.048 0.214 0.000 1.055 73 H CB 0.220 30.113 29.762 0.219 0.000 1.618 73 H HN 0.210 nan 8.280 nan 0.000 0.559 74 I N 1.415 122.148 120.570 0.272 0.000 2.466 74 I HA 0.117 4.309 4.170 0.038 0.000 0.289 74 I C 0.120 176.355 176.117 0.198 0.000 1.026 74 I CA -0.995 60.462 61.300 0.262 0.000 1.078 74 I CB 2.935 41.080 38.000 0.241 0.000 1.249 74 I HN -0.214 nan 8.210 nan 0.000 0.429 75 V N 5.852 125.903 119.914 0.229 0.000 2.475 75 V HA -0.064 4.079 4.120 0.038 0.000 0.292 75 V C 0.672 176.948 176.094 0.304 0.000 1.003 75 V CA 0.253 62.685 62.300 0.220 0.000 1.120 75 V CB 0.046 31.969 31.823 0.166 0.000 0.937 75 V HN 0.730 nan 8.190 nan 0.000 0.476 76 E N 4.012 124.369 120.200 0.263 0.000 2.289 76 E HA 0.278 4.651 4.350 0.038 0.000 0.278 76 E C -0.553 176.196 176.600 0.249 0.000 1.032 76 E CA -0.890 55.640 56.400 0.217 0.000 0.854 76 E CB 1.199 30.980 29.700 0.135 0.000 1.046 76 E HN 0.568 nan 8.360 nan 0.000 0.409 77 L N 5.778 127.034 121.223 0.054 0.000 2.319 77 L HA 0.049 4.412 4.340 0.038 0.000 0.280 77 L C 0.014 176.793 176.870 -0.151 0.000 1.099 77 L CA 0.045 54.674 54.840 -0.351 0.000 0.828 77 L CB 0.908 42.697 42.059 -0.451 0.000 1.150 77 L HN 0.711 nan 8.230 nan 0.000 0.442 78 L N 3.685 124.812 121.223 -0.159 0.000 2.286 78 L HA 0.337 4.700 4.340 0.038 0.000 0.203 78 L C 0.607 177.417 176.870 -0.100 0.000 1.068 78 L CA 0.859 55.661 54.840 -0.064 0.000 0.811 78 L CB -0.967 41.072 42.059 -0.032 0.000 0.989 78 L HN 0.859 nan 8.230 nan 0.000 0.467 79 E N -1.830 118.276 120.200 -0.157 0.000 2.409 79 E HA 0.414 4.787 4.350 0.038 0.000 0.280 79 E C -0.993 175.495 176.600 -0.187 0.000 1.079 79 E CA -0.738 55.552 56.400 -0.183 0.000 0.840 79 E CB 1.502 31.091 29.700 -0.184 0.000 1.309 79 E HN -0.057 nan 8.360 nan 0.000 0.447 80 T N -1.087 113.325 114.554 -0.236 0.000 2.876 80 T HA 0.630 5.002 4.350 0.038 0.000 0.289 80 T C -1.244 173.332 174.700 -0.207 0.000 1.014 80 T CA -0.564 61.460 62.100 -0.128 0.000 0.986 80 T CB 0.693 69.495 68.868 -0.109 0.000 1.021 80 T HN 0.420 nan 8.240 nan 0.000 0.458 81 Y N 0.586 120.952 120.300 0.111 0.000 2.528 81 Y HA 0.675 5.248 4.550 0.038 0.000 0.335 81 Y C 0.388 176.430 175.900 0.237 0.000 1.093 81 Y CA -0.911 57.289 58.100 0.166 0.000 1.134 81 Y CB 2.560 41.132 38.460 0.186 0.000 1.253 81 Y HN 0.807 nan 8.280 nan 0.000 0.478 82 S N 1.453 117.362 115.700 0.347 0.000 2.736 82 S HA 0.666 5.158 4.470 0.038 0.000 0.285 82 S C -1.343 173.412 174.600 0.259 0.000 1.163 82 S CA -0.964 57.389 58.200 0.256 0.000 1.025 82 S CB 1.135 64.399 63.200 0.107 0.000 1.030 82 S HN 0.656 nan 8.310 nan 0.000 0.486 83 S N 1.177 117.069 115.700 0.319 0.000 2.563 83 S HA 0.581 5.073 4.470 0.038 0.000 0.279 83 S C -1.256 173.467 174.600 0.205 0.000 1.155 83 S CA -0.966 57.379 58.200 0.242 0.000 0.928 83 S CB 1.011 64.351 63.200 0.232 0.000 1.107 83 S HN 0.620 nan 8.310 nan 0.000 0.462 84 D N 1.587 122.059 120.400 0.120 0.000 2.718 84 D HA -0.145 4.517 4.640 0.038 0.000 0.242 84 D C 1.087 177.416 176.300 0.048 0.000 1.123 84 D CA 1.493 55.543 54.000 0.083 0.000 0.690 84 D CB -1.629 39.230 40.800 0.097 0.000 1.059 84 D HN 2.008 nan 8.370 nan 0.000 0.429 85 G N -0.428 108.391 108.800 0.032 0.000 2.187 85 G HA2 -0.342 3.640 3.960 0.038 0.000 0.261 85 G HA3 -0.342 3.640 3.960 0.038 0.000 0.261 85 G C 0.350 175.225 174.900 -0.042 0.000 1.000 85 G CA 0.962 46.063 45.100 0.002 0.000 0.718 85 G HN 0.471 nan 8.290 nan 0.000 0.519 86 M N -0.334 119.222 119.600 -0.074 0.000 2.465 86 M HA 0.544 5.047 4.480 0.038 0.000 0.316 86 M C -0.272 175.838 176.300 -0.316 0.000 1.121 86 M CA -0.705 54.444 55.300 -0.252 0.000 0.934 86 M CB 2.400 34.754 32.600 -0.409 0.000 1.692 86 M HN 0.055 nan 8.290 nan 0.000 0.444 87 L N 3.365 124.368 121.223 -0.367 0.000 2.287 87 L HA 0.473 4.836 4.340 0.038 0.000 0.287 87 L C -1.703 174.945 176.870 -0.371 0.000 1.022 87 L CA -0.588 54.104 54.840 -0.246 0.000 0.814 87 L CB 1.012 42.972 42.059 -0.165 0.000 1.217 87 L HN 0.624 nan 8.230 nan 0.000 0.420 88 Y N 4.815 125.070 120.300 -0.075 0.000 2.356 88 Y HA 0.419 4.991 4.550 0.037 0.000 0.334 88 Y C 0.097 175.959 175.900 -0.063 0.000 0.958 88 Y CA -0.668 57.326 58.100 -0.177 0.000 1.196 88 Y CB 1.307 39.526 38.460 -0.401 0.000 1.137 88 Y HN 0.399 nan 8.280 nan 0.000 0.485 89 M N 4.534 124.168 119.600 0.057 0.000 2.066 89 M HA 0.376 4.879 4.480 0.038 0.000 0.340 89 M C -1.017 175.286 176.300 0.004 0.000 1.053 89 M CA -0.746 54.552 55.300 -0.003 0.000 0.983 89 M CB 1.102 33.747 32.600 0.074 0.000 1.520 89 M HN 0.291 nan 8.290 nan 0.000 0.428 90 V N 4.897 124.759 119.914 -0.087 0.000 2.385 90 V HA 0.392 4.535 4.120 0.038 0.000 0.269 90 V C -0.424 175.595 176.094 -0.124 0.000 1.043 90 V CA -0.059 62.222 62.300 -0.031 0.000 0.906 90 V CB 0.183 31.961 31.823 -0.075 0.000 0.995 90 V HN 0.575 nan 8.190 nan 0.000 0.467 91 F N 2.279 122.318 119.950 0.148 0.000 2.541 91 F HA 0.466 5.015 4.527 0.036 0.000 0.331 91 F C 0.808 176.795 175.800 0.311 0.000 1.057 91 F CA -1.079 57.033 58.000 0.187 0.000 0.975 91 F CB 1.161 40.255 39.000 0.156 0.000 1.246 91 F HN 0.606 nan 8.300 nan 0.000 0.484 92 E N 0.736 121.227 120.200 0.485 0.000 2.437 92 E HA -0.002 4.371 4.350 0.038 0.000 0.263 92 E C -1.108 175.715 176.600 0.373 0.000 1.030 92 E CA -0.336 56.312 56.400 0.414 0.000 0.934 92 E CB 0.576 30.433 29.700 0.263 0.000 0.943 92 E HN 0.443 nan 8.360 nan 0.000 0.444 93 F N 3.664 123.696 119.950 0.137 0.000 2.445 93 F HA 0.200 4.749 4.527 0.038 0.000 0.359 93 F C -0.375 175.453 175.800 0.048 0.000 1.101 93 F CA -0.965 57.084 58.000 0.081 0.000 1.177 93 F CB 0.760 39.765 39.000 0.008 0.000 1.110 93 F HN 0.380 nan 8.300 nan 0.000 0.522 94 M N 5.811 125.067 119.600 -0.573 0.000 2.094 94 M HA 0.097 4.599 4.480 0.038 0.000 0.348 94 M C -0.012 175.711 176.300 -0.962 0.000 1.267 94 M CA -0.157 54.819 55.300 -0.540 0.000 1.125 94 M CB 0.173 32.604 32.600 -0.282 0.000 1.527 94 M HN 0.492 nan 8.290 nan 0.000 0.447 95 D N 2.800 122.777 120.400 -0.705 0.000 3.038 95 D HA 0.440 5.103 4.640 0.038 0.000 0.243 95 D C 0.130 176.303 176.300 -0.211 0.000 1.245 95 D CA 0.321 54.038 54.000 -0.473 0.000 0.871 95 D CB 0.089 40.864 40.800 -0.042 0.000 1.089 95 D HN 0.807 nan 8.370 nan 0.000 0.464 96 G N -0.935 107.726 108.800 -0.231 0.000 2.646 96 G HA2 0.583 4.566 3.960 0.038 0.000 0.291 96 G HA3 0.583 4.566 3.960 0.038 0.000 0.291 96 G C -0.931 173.902 174.900 -0.112 0.000 1.445 96 G CA -0.243 44.784 45.100 -0.122 0.000 0.814 96 G HN 0.236 nan 8.290 nan 0.000 0.495 97 A N -0.048 122.738 122.820 -0.057 0.000 2.250 97 A HA 0.676 5.019 4.320 0.038 0.000 0.283 97 A C 0.552 178.153 177.584 0.028 0.000 1.206 97 A CA 0.297 52.327 52.037 -0.013 0.000 0.840 97 A CB 0.081 19.078 19.000 -0.003 0.000 1.220 97 A HN 1.151 nan 8.150 nan 0.000 0.505 98 D N -0.922 119.556 120.400 0.129 0.000 2.378 98 D HA 0.067 4.729 4.640 0.038 0.000 0.238 98 D C 1.246 177.540 176.300 -0.011 0.000 1.180 98 D CA 0.318 54.348 54.000 0.049 0.000 0.895 98 D CB 0.148 40.981 40.800 0.055 0.000 1.192 98 D HN 0.609 nan 8.370 nan 0.000 0.438 99 L N -0.245 120.897 121.223 -0.135 0.000 2.127 99 L HA -0.129 4.233 4.340 0.038 0.000 0.211 99 L C 1.598 178.372 176.870 -0.159 0.000 1.089 99 L CA 1.078 55.770 54.840 -0.248 0.000 0.757 99 L CB -0.701 41.097 42.059 -0.436 0.000 0.899 99 L HN 0.421 nan 8.230 nan 0.000 0.434 100 C N -0.249 118.975 119.300 -0.127 0.000 2.467 100 C HA 0.037 4.520 4.460 0.038 0.000 0.279 100 C C 2.498 177.408 174.990 -0.134 0.000 1.347 100 C CA 0.111 59.050 59.018 -0.131 0.000 1.748 100 C CB -0.989 26.714 27.740 -0.062 0.000 1.977 100 C HN 0.597 nan 8.230 nan 0.000 0.501 101 F N 1.472 121.407 119.950 -0.025 0.000 2.146 101 F HA -0.084 4.465 4.527 0.037 0.000 0.298 101 F C 2.512 178.285 175.800 -0.046 0.000 1.096 101 F CA 1.304 59.282 58.000 -0.036 0.000 1.275 101 F CB -0.737 38.235 39.000 -0.047 0.000 1.008 101 F HN 0.209 nan 8.300 nan 0.000 0.480 102 E N 0.265 120.537 120.200 0.120 0.000 2.106 102 E HA -0.155 4.218 4.350 0.038 0.000 0.192 102 E C 2.503 179.120 176.600 0.028 0.000 0.984 102 E CA 0.915 57.346 56.400 0.051 0.000 0.806 102 E CB -0.540 29.158 29.700 -0.003 0.000 0.750 102 E HN 0.415 nan 8.360 nan 0.000 0.458 103 I N 0.645 121.194 120.570 -0.035 0.000 2.208 103 I HA -0.276 3.917 4.170 0.038 0.000 0.245 103 I C 2.383 178.440 176.117 -0.099 0.000 1.097 103 I CA 0.899 62.123 61.300 -0.126 0.000 1.363 103 I CB -0.208 37.545 38.000 -0.412 0.000 1.051 103 I HN -0.058 nan 8.210 nan 0.000 0.413 104 V N 0.685 120.565 119.914 -0.058 0.000 2.358 104 V HA -0.262 3.881 4.120 0.038 0.000 0.246 104 V C 2.388 178.514 176.094 0.052 0.000 1.047 104 V CA 1.682 63.981 62.300 -0.001 0.000 1.035 104 V CB -0.729 31.109 31.823 0.026 0.000 0.658 104 V HN 0.381 nan 8.190 nan 0.000 0.452 105 K N 0.212 120.652 120.400 0.067 0.000 2.001 105 K HA -0.262 4.080 4.320 0.038 0.000 0.214 105 K C 2.351 179.020 176.600 0.115 0.000 1.050 105 K CA 1.969 58.304 56.287 0.080 0.000 0.934 105 K CB -0.438 32.105 32.500 0.072 0.000 0.718 105 K HN 0.342 nan 8.250 nan 0.000 0.443 106 R N 1.096 121.673 120.500 0.128 0.000 2.133 106 R HA -0.239 4.124 4.340 0.038 0.000 0.245 106 R C 2.229 178.684 176.300 0.258 0.000 1.137 106 R CA 2.023 58.248 56.100 0.207 0.000 0.947 106 R CB -0.415 29.990 30.300 0.174 0.000 0.865 106 R HN 0.257 nan 8.270 nan 0.000 0.437 107 A N 0.728 123.655 122.820 0.179 0.000 1.930 107 A HA -0.139 4.203 4.320 0.038 0.000 0.217 107 A C 1.667 179.305 177.584 0.090 0.000 1.175 107 A CA 1.729 53.866 52.037 0.166 0.000 0.627 107 A CB -0.367 18.769 19.000 0.227 0.000 0.815 107 A HN 0.457 nan 8.150 nan 0.000 0.443 108 D N 0.035 120.486 120.400 0.084 0.000 2.224 108 D HA 0.041 4.704 4.640 0.038 0.000 0.205 108 D C 1.931 178.248 176.300 0.028 0.000 0.965 108 D CA 1.229 55.258 54.000 0.049 0.000 0.852 108 D CB -0.266 40.563 40.800 0.049 0.000 0.947 108 D HN 0.417 nan 8.370 nan 0.000 0.494 109 A N -0.364 122.498 122.820 0.071 0.000 2.239 109 A HA 0.356 4.698 4.320 0.038 0.000 0.209 109 A C 1.792 179.276 177.584 -0.167 0.000 1.171 109 A CA 1.254 53.322 52.037 0.052 0.000 0.768 109 A CB -0.266 18.882 19.000 0.247 0.000 0.790 109 A HN 0.269 nan 8.150 nan 0.000 0.478 110 G N -2.429 106.266 108.800 -0.175 0.000 2.176 110 G HA2 -0.223 3.760 3.960 0.038 0.000 0.232 110 G HA3 -0.223 3.760 3.960 0.038 0.000 0.232 110 G C 0.018 174.658 174.900 -0.434 0.000 0.986 110 G CA 0.015 44.915 45.100 -0.333 0.000 0.643 110 G HN 0.340 nan 8.290 nan 0.000 0.522 111 F N 0.239 120.156 119.950 -0.054 0.000 2.370 111 F HA 0.593 5.143 4.527 0.039 0.000 0.324 111 F C 1.111 176.862 175.800 -0.081 0.000 1.116 111 F CA -0.861 57.112 58.000 -0.045 0.000 1.123 111 F CB 1.310 40.316 39.000 0.011 0.000 1.238 111 F HN -0.057 nan 8.300 nan 0.000 0.536 112 V N 2.346 122.350 119.914 0.150 0.000 2.530 112 V HA -0.023 4.120 4.120 0.038 0.000 0.282 112 V C -0.826 175.440 176.094 0.286 0.000 1.048 112 V CA -0.439 61.920 62.300 0.097 0.000 0.997 112 V CB 0.585 32.451 31.823 0.072 0.000 0.987 112 V HN 0.596 nan 8.190 nan 0.000 0.477 113 Y N 5.744 126.248 120.300 0.341 0.000 2.402 113 Y HA 0.550 5.122 4.550 0.037 0.000 0.332 113 Y C 0.523 176.514 175.900 0.152 0.000 0.960 113 Y CA -0.315 57.915 58.100 0.216 0.000 1.228 113 Y CB 0.961 39.538 38.460 0.194 0.000 1.120 113 Y HN 0.778 nan 8.280 nan 0.000 0.491 114 S N 2.201 117.671 115.700 -0.384 0.000 2.759 114 S HA 0.381 4.874 4.470 0.038 0.000 0.310 114 S C 0.629 174.964 174.600 -0.443 0.000 1.123 114 S CA -0.811 57.196 58.200 -0.321 0.000 0.959 114 S CB 1.651 64.787 63.200 -0.107 0.000 1.172 114 S HN 0.779 nan 8.310 nan 0.000 0.539 115 E N 0.381 120.484 120.200 -0.161 0.000 2.110 115 E HA -0.114 4.259 4.350 0.038 0.000 0.193 115 E C 2.258 178.759 176.600 -0.166 0.000 0.988 115 E CA 1.143 57.557 56.400 0.022 0.000 0.804 115 E CB -0.478 29.411 29.700 0.314 0.000 0.745 115 E HN 0.721 nan 8.360 nan 0.000 0.458 116 A N 0.746 123.449 122.820 -0.196 0.000 1.917 116 A HA -0.206 4.136 4.320 0.038 0.000 0.219 116 A C 2.448 179.874 177.584 -0.263 0.000 1.182 116 A CA 1.540 53.422 52.037 -0.259 0.000 0.633 116 A CB -0.697 18.203 19.000 -0.166 0.000 0.819 116 A HN 0.137 nan 8.150 nan 0.000 0.448 117 V N -0.330 119.433 119.914 -0.251 0.000 2.270 117 V HA -0.206 3.936 4.120 0.038 0.000 0.245 117 V C 3.058 178.997 176.094 -0.260 0.000 1.043 117 V CA 1.913 64.046 62.300 -0.279 0.000 1.014 117 V CB -1.456 30.265 31.823 -0.169 0.000 0.645 117 V HN 0.615 nan 8.190 nan 0.000 0.447 118 A N -0.353 122.401 122.820 -0.110 0.000 1.940 118 A HA -0.277 4.066 4.320 0.038 0.000 0.219 118 A C 2.573 180.222 177.584 0.108 0.000 1.176 118 A CA 2.451 54.586 52.037 0.165 0.000 0.631 118 A CB -0.854 18.303 19.000 0.263 0.000 0.814 118 A HN 0.500 nan 8.150 nan 0.000 0.446 119 S N -1.509 114.027 115.700 -0.274 0.000 2.356 119 S HA -0.244 4.248 4.470 0.038 0.000 0.223 119 S C 1.972 176.452 174.600 -0.200 0.000 1.032 119 S CA 1.638 59.458 58.200 -0.633 0.000 1.005 119 S CB -0.608 61.806 63.200 -1.310 0.000 0.867 119 S HN 0.794 nan 8.310 nan 0.000 0.449 120 H N -1.352 117.540 119.070 -0.298 0.000 2.321 120 H HA -0.104 4.474 4.556 0.036 0.000 0.300 120 H C 1.934 177.211 175.328 -0.085 0.000 1.087 120 H CA 1.845 57.763 56.048 -0.217 0.000 1.319 120 H CB -0.241 29.358 29.762 -0.271 0.000 1.379 120 H HN 0.609 nan 8.280 nan 0.000 0.501 121 Y N -0.560 119.712 120.300 -0.047 0.000 2.165 121 Y HA -0.281 4.291 4.550 0.036 0.000 0.286 121 Y C 2.841 178.711 175.900 -0.050 0.000 1.155 121 Y CA 0.679 58.726 58.100 -0.087 0.000 1.164 121 Y CB -0.042 38.414 38.460 -0.006 0.000 0.978 121 Y HN 0.305 nan 8.280 nan 0.000 0.513 122 M N 0.454 120.161 119.600 0.179 0.000 2.175 122 M HA -0.142 4.360 4.480 0.038 0.000 0.264 122 M C 2.083 178.424 176.300 0.069 0.000 1.063 122 M CA 1.530 56.914 55.300 0.141 0.000 1.119 122 M CB -0.420 32.325 32.600 0.242 0.000 1.377 122 M HN -0.040 nan 8.290 nan 0.000 0.415 123 R N -0.400 120.132 120.500 0.052 0.000 2.091 123 R HA -0.191 4.172 4.340 0.038 0.000 0.238 123 R C 2.162 178.427 176.300 -0.059 0.000 1.136 123 R CA 2.183 58.295 56.100 0.019 0.000 0.959 123 R CB -0.276 30.050 30.300 0.044 0.000 0.856 123 R HN 0.603 nan 8.270 nan 0.000 0.437 124 Q N 0.020 119.734 119.800 -0.142 0.000 2.050 124 Q HA -0.162 4.201 4.340 0.038 0.000 0.202 124 Q C 2.252 178.100 176.000 -0.253 0.000 0.980 124 Q CA 1.718 57.262 55.803 -0.432 0.000 0.840 124 Q CB -0.173 28.246 28.738 -0.532 0.000 0.898 124 Q HN 0.401 nan 8.270 nan 0.000 0.424 125 I N 0.759 121.262 120.570 -0.112 0.000 2.151 125 I HA -0.328 3.864 4.170 0.038 0.000 0.243 125 I C 2.252 178.325 176.117 -0.073 0.000 1.080 125 I CA 1.297 62.556 61.300 -0.067 0.000 1.339 125 I CB -0.399 37.574 38.000 -0.046 0.000 1.039 125 I HN 0.191 nan 8.210 nan 0.000 0.409 126 L N 0.267 121.453 121.223 -0.061 0.000 2.141 126 L HA -0.187 4.175 4.340 0.038 0.000 0.209 126 L C 2.528 179.333 176.870 -0.110 0.000 1.094 126 L CA 1.296 56.088 54.840 -0.079 0.000 0.763 126 L CB -0.557 41.479 42.059 -0.038 0.000 0.908 126 L HN 0.256 nan 8.230 nan 0.000 0.437 127 E N 0.174 120.332 120.200 -0.070 0.000 2.058 127 E HA -0.257 4.116 4.350 0.038 0.000 0.194 127 E C 2.339 178.868 176.600 -0.119 0.000 0.997 127 E CA 1.238 57.629 56.400 -0.016 0.000 0.801 127 E CB -0.225 29.543 29.700 0.114 0.000 0.746 127 E HN 0.521 nan 8.360 nan 0.000 0.450 128 A N 1.292 124.051 122.820 -0.101 0.000 1.865 128 A HA -0.202 4.141 4.320 0.038 0.000 0.217 128 A C 2.228 179.730 177.584 -0.137 0.000 1.191 128 A CA 1.318 53.251 52.037 -0.172 0.000 0.623 128 A CB -0.789 18.250 19.000 0.064 0.000 0.826 128 A HN 0.149 nan 8.150 nan 0.000 0.444 129 L N -1.130 119.995 121.223 -0.163 0.000 2.083 129 L HA -0.187 4.175 4.340 0.038 0.000 0.209 129 L C 2.774 179.364 176.870 -0.468 0.000 1.083 129 L CA 1.686 56.329 54.840 -0.328 0.000 0.752 129 L CB -0.475 41.368 42.059 -0.360 0.000 0.899 129 L HN 0.514 nan 8.230 nan 0.000 0.433 130 R N -0.406 119.891 120.500 -0.339 0.000 2.091 130 R HA -0.275 4.088 4.340 0.038 0.000 0.238 130 R C 2.476 178.724 176.300 -0.087 0.000 1.136 130 R CA 2.068 57.964 56.100 -0.340 0.000 0.959 130 R CB -0.523 29.573 30.300 -0.340 0.000 0.856 130 R HN 0.332 nan 8.270 nan 0.000 0.437 131 Y N 0.392 120.575 120.300 -0.195 0.000 2.242 131 Y HA -0.192 4.377 4.550 0.030 0.000 0.291 131 Y C 2.225 178.118 175.900 -0.011 0.000 1.137 131 Y CA 1.384 59.424 58.100 -0.101 0.000 1.181 131 Y CB -0.462 37.828 38.460 -0.283 0.000 0.989 131 Y HN 0.159 nan 8.280 nan 0.000 0.527 132 C N 0.165 119.427 119.300 -0.063 0.000 2.432 132 C HA -0.199 4.283 4.460 0.038 0.000 0.277 132 C C 2.561 177.615 174.990 0.107 0.000 1.249 132 C CA 1.486 60.505 59.018 0.003 0.000 1.725 132 C CB -1.395 26.443 27.740 0.164 0.000 2.028 132 C HN 0.627 nan 8.230 nan 0.000 0.477 133 H N 0.663 119.757 119.070 0.040 0.000 2.389 133 H HA -0.063 4.514 4.556 0.034 0.000 0.299 133 H C 1.821 177.210 175.328 0.101 0.000 1.081 133 H CA 1.397 57.504 56.048 0.098 0.000 1.345 133 H CB -0.858 29.002 29.762 0.164 0.000 1.393 133 H HN 0.463 nan 8.280 nan 0.000 0.520 134 D N 0.446 120.977 120.400 0.218 0.000 2.190 134 D HA -0.126 4.537 4.640 0.038 0.000 0.200 134 D C 1.119 177.433 176.300 0.023 0.000 0.992 134 D CA 0.862 54.945 54.000 0.140 0.000 0.854 134 D CB -0.141 40.727 40.800 0.113 0.000 0.936 134 D HN 0.413 nan 8.370 nan 0.000 0.462 135 N N 0.682 119.346 118.700 -0.060 0.000 2.270 135 N HA -0.026 4.737 4.740 0.038 0.000 0.198 135 N C -0.321 175.182 175.510 -0.011 0.000 1.117 135 N CA -0.011 52.988 53.050 -0.085 0.000 0.845 135 N CB 0.382 38.739 38.487 -0.218 0.000 0.980 135 N HN 0.047 nan 8.380 nan 0.000 0.486 136 N N 0.709 119.433 118.700 0.041 0.000 2.758 136 N HA -0.174 4.588 4.740 0.038 0.000 0.248 136 N C -0.900 174.648 175.510 0.063 0.000 1.076 136 N CA 0.713 53.791 53.050 0.046 0.000 0.696 136 N CB -1.422 37.075 38.487 0.017 0.000 0.979 136 N HN 0.389 nan 8.380 nan 0.000 0.550 137 I N 1.211 121.853 120.570 0.121 0.000 2.436 137 I HA 0.433 4.626 4.170 0.038 0.000 0.289 137 I C 0.685 176.963 176.117 0.269 0.000 1.010 137 I CA -0.969 60.427 61.300 0.160 0.000 1.098 137 I CB 1.491 39.581 38.000 0.151 0.000 1.266 137 I HN 0.047 nan 8.210 nan 0.000 0.434 138 I N 2.425 123.130 120.570 0.225 0.000 2.412 138 I HA 0.374 4.567 4.170 0.038 0.000 0.296 138 I C 0.900 177.173 176.117 0.261 0.000 0.987 138 I CA -0.475 60.996 61.300 0.285 0.000 1.180 138 I CB 1.581 39.705 38.000 0.206 0.000 1.340 138 I HN 0.653 nan 8.210 nan 0.000 0.455 139 H N 6.255 125.423 119.070 0.163 0.000 2.333 139 H HA 0.048 4.626 4.556 0.037 0.000 0.302 139 H C 0.878 176.204 175.328 -0.004 0.000 1.075 139 H CA 1.835 57.873 56.048 -0.017 0.000 1.348 139 H CB 0.388 30.040 29.762 -0.184 0.000 1.393 139 H HN 0.817 nan 8.280 nan 0.000 0.509 140 R N -0.578 120.060 120.500 0.231 0.000 3.977 140 R HA -0.185 4.177 4.340 0.038 0.000 0.428 140 R C -0.396 176.000 176.300 0.158 0.000 1.079 140 R CA 1.246 57.443 56.100 0.162 0.000 1.269 140 R CB -1.540 28.838 30.300 0.130 0.000 1.856 140 R HN 0.331 nan 8.270 nan 0.000 0.551 141 D N 0.299 120.881 120.400 0.303 0.000 2.940 141 D HA 0.157 4.819 4.640 0.038 0.000 0.366 141 D C -0.679 175.663 176.300 0.069 0.000 1.446 141 D CA -0.143 53.969 54.000 0.187 0.000 0.780 141 D CB 0.749 41.620 40.800 0.118 0.000 1.206 141 D HN -0.026 nan 8.370 nan 0.000 0.454 142 V N 2.677 122.570 119.914 -0.036 0.000 2.450 142 V HA 0.191 4.333 4.120 0.038 0.000 0.281 142 V C 0.486 176.366 176.094 -0.357 0.000 1.019 142 V CA 0.664 62.807 62.300 -0.261 0.000 1.062 142 V CB 0.073 31.806 31.823 -0.149 0.000 0.979 142 V HN 0.315 nan 8.190 nan 0.000 0.477 143 K N 4.133 124.241 120.400 -0.487 0.000 2.607 143 K HA 0.483 4.825 4.320 0.038 0.000 0.287 143 K C -2.946 173.412 176.600 -0.403 0.000 0.996 143 K CA -1.603 54.187 56.287 -0.828 0.000 0.876 143 K CB 1.474 33.177 32.500 -1.328 0.000 1.496 143 K HN 0.053 nan 8.250 nan 0.000 0.415 144 P HA -0.187 nan 4.420 nan 0.000 0.216 144 P C 0.394 177.624 177.300 -0.117 0.000 1.153 144 P CA 1.495 64.528 63.100 -0.111 0.000 0.858 144 P CB 0.132 31.842 31.700 0.016 0.000 0.789 145 E N -0.954 119.174 120.200 -0.119 0.000 2.219 145 E HA -0.158 4.215 4.350 0.038 0.000 0.198 145 E C 1.152 177.707 176.600 -0.074 0.000 0.998 145 E CA 1.013 57.374 56.400 -0.065 0.000 0.818 145 E CB -0.685 28.985 29.700 -0.049 0.000 0.741 145 E HN 0.278 nan 8.360 nan 0.000 0.477 146 N N -0.292 118.333 118.700 -0.125 0.000 2.270 146 N HA 0.050 4.813 4.740 0.038 0.000 0.198 146 N C -1.004 174.436 175.510 -0.118 0.000 1.117 146 N CA 0.161 53.143 53.050 -0.113 0.000 0.845 146 N CB 1.212 39.617 38.487 -0.137 0.000 0.980 146 N HN -0.081 nan 8.380 nan 0.000 0.486 147 V N 1.873 121.716 119.914 -0.118 0.000 2.349 147 V HA 0.389 4.531 4.120 0.038 0.000 0.284 147 V C -0.390 175.639 176.094 -0.109 0.000 1.014 147 V CA -0.764 61.470 62.300 -0.110 0.000 0.826 147 V CB 1.543 33.286 31.823 -0.133 0.000 1.009 147 V HN -0.091 nan 8.190 nan 0.000 0.431 148 L N 4.507 125.678 121.223 -0.087 0.000 2.334 148 L HA 0.606 4.969 4.340 0.038 0.000 0.272 148 L C -0.226 176.578 176.870 -0.110 0.000 1.020 148 L CA -0.482 54.300 54.840 -0.095 0.000 0.812 148 L CB 1.717 43.722 42.059 -0.090 0.000 1.264 148 L HN 0.420 nan 8.230 nan 0.000 0.439 149 L N 1.520 122.670 121.223 -0.122 0.000 2.380 149 L HA 0.322 4.684 4.340 0.038 0.000 0.273 149 L C 1.229 178.042 176.870 -0.095 0.000 1.138 149 L CA 0.583 55.360 54.840 -0.105 0.000 0.832 149 L CB 1.240 43.243 42.059 -0.093 0.000 1.124 149 L HN 0.830 nan 8.230 nan 0.000 0.454 150 A N 2.165 124.948 122.820 -0.061 0.000 1.930 150 A HA 0.048 4.391 4.320 0.038 0.000 0.217 150 A C 0.916 178.452 177.584 -0.081 0.000 1.175 150 A CA 1.520 53.516 52.037 -0.067 0.000 0.627 150 A CB -0.308 18.676 19.000 -0.027 0.000 0.815 150 A HN 0.742 nan 8.150 nan 0.000 0.443 151 S N -2.646 113.023 115.700 -0.052 0.000 2.705 151 S HA 0.613 5.106 4.470 0.038 0.000 0.280 151 S C -0.629 173.956 174.600 -0.025 0.000 1.174 151 S CA -0.807 57.372 58.200 -0.034 0.000 0.823 151 S CB 1.324 64.521 63.200 -0.006 0.000 1.162 151 S HN 0.006 nan 8.310 nan 0.000 0.487 152 K N 1.003 121.397 120.400 -0.009 0.000 2.997 152 K HA 0.417 4.760 4.320 0.038 0.000 0.249 152 K C -0.920 175.675 176.600 -0.008 0.000 1.284 152 K CA 0.088 56.373 56.287 -0.004 0.000 1.245 152 K CB -0.401 32.105 32.500 0.010 0.000 1.670 152 K HN 0.582 nan 8.250 nan 0.000 0.385 153 E N -1.136 119.052 120.200 -0.020 0.000 2.369 153 E HA 0.237 4.609 4.350 0.038 0.000 0.270 153 E C -0.187 176.373 176.600 -0.066 0.000 0.909 153 E CA -0.700 55.670 56.400 -0.049 0.000 0.775 153 E CB 1.405 31.084 29.700 -0.035 0.000 1.270 153 E HN 0.150 nan 8.360 nan 0.000 0.445 154 N N -0.098 118.507 118.700 -0.158 0.000 2.459 154 N HA -0.120 4.643 4.740 0.038 0.000 0.181 154 N C 1.160 176.626 175.510 -0.074 0.000 1.046 154 N CA 0.833 53.779 53.050 -0.173 0.000 0.904 154 N CB 0.197 38.421 38.487 -0.439 0.000 0.964 154 N HN 0.355 nan 8.380 nan 0.000 0.444 155 S N -0.270 115.400 115.700 -0.050 0.000 2.556 155 S HA 0.348 4.841 4.470 0.038 0.000 0.216 155 S C 0.740 175.360 174.600 0.032 0.000 0.970 155 S CA -0.713 57.489 58.200 0.003 0.000 0.912 155 S CB 0.111 63.312 63.200 0.001 0.000 0.790 155 S HN 0.218 nan 8.310 nan 0.000 0.504 156 A N 3.967 126.805 122.820 0.029 0.000 2.567 156 A HA 0.441 4.783 4.320 0.038 0.000 0.240 156 A C -1.872 175.754 177.584 0.070 0.000 1.053 156 A CA -0.819 51.240 52.037 0.037 0.000 0.755 156 A CB -0.367 18.644 19.000 0.019 0.000 0.978 156 A HN 0.489 nan 8.150 nan 0.000 0.507 157 P HA 0.357 nan 4.420 nan 0.000 0.276 157 P C -0.168 177.185 177.300 0.088 0.000 1.244 157 P CA -0.219 62.947 63.100 0.110 0.000 0.801 157 P CB 1.006 32.785 31.700 0.131 0.000 1.006 158 V N -0.931 119.044 119.914 0.102 0.000 2.716 158 V HA 0.631 4.773 4.120 0.038 0.000 0.304 158 V C -0.219 175.953 176.094 0.130 0.000 1.053 158 V CA -0.610 61.699 62.300 0.014 0.000 0.984 158 V CB 1.080 32.816 31.823 -0.143 0.000 1.021 158 V HN 0.421 nan 8.190 nan 0.000 0.467 159 K N 2.880 123.320 120.400 0.067 0.000 2.501 159 K HA 0.566 4.909 4.320 0.038 0.000 0.252 159 K C -1.538 175.109 176.600 0.079 0.000 0.934 159 K CA -0.806 55.554 56.287 0.122 0.000 0.797 159 K CB 2.517 35.081 32.500 0.107 0.000 1.270 159 K HN 0.713 nan 8.250 nan 0.000 0.431 160 L N 1.902 123.198 121.223 0.122 0.000 2.331 160 L HA 0.498 4.860 4.340 0.038 0.000 0.278 160 L C 0.085 177.103 176.870 0.246 0.000 1.106 160 L CA 0.759 55.647 54.840 0.080 0.000 0.824 160 L CB 0.940 43.017 42.059 0.030 0.000 1.142 160 L HN 0.810 nan 8.230 nan 0.000 0.443 161 G N 2.116 111.011 108.800 0.158 0.000 3.243 161 G HA2 0.363 4.345 3.960 0.038 0.000 0.248 161 G HA3 0.363 4.345 3.960 0.038 0.000 0.248 161 G C -0.891 174.134 174.900 0.208 0.000 1.267 161 G CA -0.256 45.011 45.100 0.277 0.000 0.906 161 G HN 0.613 nan 8.290 nan 0.000 0.592 162 D N -1.464 119.025 120.400 0.148 0.000 3.082 162 D HA -0.163 4.500 4.640 0.038 0.000 0.234 162 D C -0.201 176.066 176.300 -0.055 0.000 1.159 162 D CA 0.236 54.273 54.000 0.061 0.000 0.875 162 D CB -1.082 39.730 40.800 0.019 0.000 0.946 162 D HN 0.206 nan 8.370 nan 0.000 0.411 163 F N -0.141 119.794 119.950 -0.025 0.000 2.701 163 F HA 0.334 4.883 4.527 0.036 0.000 0.295 163 F C 2.260 178.016 175.800 -0.073 0.000 1.165 163 F CA 0.293 58.212 58.000 -0.136 0.000 1.399 163 F CB 0.299 39.303 39.000 0.006 0.000 0.996 163 F HN 0.320 nan 8.300 nan 0.000 0.513 164 G N 0.077 108.911 108.800 0.057 0.000 2.470 164 G HA2 -0.157 3.825 3.960 0.038 0.000 0.220 164 G HA3 -0.157 3.825 3.960 0.038 0.000 0.220 164 G C 1.404 176.354 174.900 0.084 0.000 1.121 164 G CA 1.452 46.610 45.100 0.096 0.000 0.766 164 G HN 0.381 nan 8.290 nan 0.000 0.553 165 V N -3.259 116.656 119.914 0.002 0.000 3.477 165 V HA 0.738 4.880 4.120 0.038 0.000 0.297 165 V C 1.109 177.207 176.094 0.007 0.000 1.433 165 V CA -0.309 62.007 62.300 0.025 0.000 1.052 165 V CB -0.345 31.500 31.823 0.036 0.000 0.895 165 V HN 0.369 nan 8.190 nan 0.000 0.438 166 A N 0.908 123.705 122.820 -0.038 0.000 2.520 166 A HA 0.608 4.951 4.320 0.038 0.000 0.235 166 A C -0.354 177.292 177.584 0.103 0.000 1.065 166 A CA 0.449 52.510 52.037 0.040 0.000 0.764 166 A CB 0.295 19.411 19.000 0.193 0.000 1.002 166 A HN 0.721 nan 8.150 nan 0.000 0.502 167 I N -0.187 120.452 120.570 0.116 0.000 2.841 167 I HA 0.284 4.477 4.170 0.038 0.000 0.298 167 I C -0.407 175.758 176.117 0.081 0.000 1.304 167 I CA -0.476 60.877 61.300 0.089 0.000 1.019 167 I CB 2.029 40.070 38.000 0.067 0.000 1.282 167 I HN 0.868 nan 8.210 nan 0.000 0.432 168 Q N 4.916 124.749 119.800 0.055 0.000 2.259 168 Q HA 0.588 4.951 4.340 0.038 0.000 0.249 168 Q C -1.574 174.434 176.000 0.012 0.000 0.914 168 Q CA -0.504 55.323 55.803 0.039 0.000 0.904 168 Q CB 1.340 30.095 28.738 0.028 0.000 1.213 168 Q HN 0.533 nan 8.270 nan 0.000 0.428 169 L N 1.891 123.117 121.223 0.004 0.000 2.344 169 L HA 0.591 4.953 4.340 0.038 0.000 0.272 169 L C 0.818 177.676 176.870 -0.020 0.000 1.035 169 L CA -0.733 54.093 54.840 -0.022 0.000 0.807 169 L CB 1.275 43.316 42.059 -0.030 0.000 1.237 169 L HN 0.787 nan 8.230 nan 0.000 0.442 170 G N -0.074 108.708 108.800 -0.031 0.000 2.546 170 G HA2 0.069 4.052 3.960 0.038 0.000 0.239 170 G HA3 0.069 4.052 3.960 0.038 0.000 0.239 170 G C 0.539 175.425 174.900 -0.023 0.000 1.476 170 G CA -0.069 45.016 45.100 -0.025 0.000 1.064 170 G HN 0.705 nan 8.290 nan 0.000 0.561 171 E N -0.633 119.554 120.200 -0.022 0.000 2.107 171 E HA -0.132 4.240 4.350 0.038 0.000 0.191 171 E C 2.711 179.297 176.600 -0.024 0.000 0.982 171 E CA 1.609 57.998 56.400 -0.020 0.000 0.809 171 E CB -0.211 29.479 29.700 -0.017 0.000 0.756 171 E HN 0.402 nan 8.360 nan 0.000 0.459 172 S N -0.927 114.756 115.700 -0.030 0.000 2.423 172 S HA -0.023 4.470 4.470 0.038 0.000 0.231 172 S C 1.781 176.360 174.600 -0.036 0.000 1.014 172 S CA 0.857 59.038 58.200 -0.033 0.000 0.965 172 S CB -0.520 62.656 63.200 -0.040 0.000 0.785 172 S HN 0.537 nan 8.310 nan 0.000 0.495 173 G N 0.654 109.430 108.800 -0.040 0.000 2.160 173 G HA2 -0.201 3.782 3.960 0.038 0.000 0.244 173 G HA3 -0.201 3.782 3.960 0.038 0.000 0.244 173 G C -0.252 174.611 174.900 -0.061 0.000 1.022 173 G CA 0.479 45.552 45.100 -0.044 0.000 0.741 173 G HN 0.596 nan 8.290 nan 0.000 0.508 174 L N -0.592 120.582 121.223 -0.082 0.000 2.388 174 L HA 0.805 5.167 4.340 0.038 0.000 0.264 174 L C 0.407 177.164 176.870 -0.188 0.000 0.998 174 L CA -1.534 53.227 54.840 -0.131 0.000 0.817 174 L CB 2.377 44.372 42.059 -0.108 0.000 1.338 174 L HN 0.209 nan 8.230 nan 0.000 0.414 175 V N -0.806 118.902 119.914 -0.343 0.000 2.815 175 V HA 0.950 5.093 4.120 0.038 0.000 0.314 175 V C -0.119 175.687 176.094 -0.481 0.000 1.064 175 V CA -0.737 61.330 62.300 -0.388 0.000 0.952 175 V CB 1.634 33.207 31.823 -0.417 0.000 1.020 175 V HN 0.814 nan 8.190 nan 0.000 0.439 176 A N 1.944 124.593 122.820 -0.286 0.000 2.312 176 A HA 0.929 5.271 4.320 0.038 0.000 0.326 176 A C 0.948 178.473 177.584 -0.098 0.000 1.172 176 A CA 0.256 52.186 52.037 -0.179 0.000 0.821 176 A CB 0.467 19.406 19.000 -0.101 0.000 1.166 176 A HN 2.762 nan 8.150 nan 0.000 0.493 177 G N 1.405 110.195 108.800 -0.016 0.000 2.574 177 G HA2 0.252 4.235 3.960 0.038 0.000 0.286 177 G HA3 0.252 4.235 3.960 0.038 0.000 0.286 177 G C 1.274 176.245 174.900 0.118 0.000 1.212 177 G CA 0.573 45.697 45.100 0.041 0.000 0.979 177 G HN 2.819 nan 8.290 nan 0.000 0.557 178 G N -0.045 108.790 108.800 0.060 0.000 2.656 178 G HA2 0.007 3.989 3.960 0.038 0.000 0.318 178 G HA3 0.007 3.989 3.960 0.038 0.000 0.318 178 G C 0.354 175.296 174.900 0.069 0.000 0.077 178 G CA 1.231 46.366 45.100 0.060 0.000 1.197 178 G HN 0.940 nan 8.290 nan 0.000 0.570 179 R N 0.518 121.014 120.500 -0.006 0.000 2.484 179 R HA 0.379 4.741 4.340 0.038 0.000 0.293 179 R C 0.227 176.526 176.300 -0.001 0.000 1.023 179 R CA -0.094 55.973 56.100 -0.054 0.000 1.037 179 R CB 1.162 31.405 30.300 -0.096 0.000 0.951 179 R HN 0.430 nan 8.270 nan 0.000 0.418 180 V N 2.664 122.569 119.914 -0.014 0.000 2.888 180 V HA 0.774 4.917 4.120 0.038 0.000 0.309 180 V C 0.104 176.212 176.094 0.023 0.000 1.114 180 V CA 0.659 62.979 62.300 0.033 0.000 0.940 180 V CB 1.825 33.697 31.823 0.082 0.000 1.021 180 V HN 1.024 nan 8.190 nan 0.000 0.426 181 G N 4.269 113.107 108.800 0.063 0.000 2.341 181 G HA2 0.025 4.007 3.960 0.038 0.000 0.196 181 G HA3 0.025 4.007 3.960 0.038 0.000 0.196 181 G C -0.377 174.599 174.900 0.127 0.000 1.231 181 G CA -0.106 45.047 45.100 0.087 0.000 1.155 181 G HN 1.058 nan 8.290 nan 0.000 0.529 182 T N 3.116 117.782 114.554 0.187 0.000 2.772 182 T HA 0.562 4.935 4.350 0.038 0.000 0.288 182 T C -1.384 173.521 174.700 0.341 0.000 0.994 182 T CA -0.583 61.678 62.100 0.268 0.000 0.951 182 T CB 2.085 71.141 68.868 0.314 0.000 0.933 182 T HN 0.279 nan 8.240 nan 0.000 0.447 183 P HA -0.245 nan 4.420 nan 0.000 0.220 183 P C 1.556 178.968 177.300 0.187 0.000 1.155 183 P CA 1.405 64.645 63.100 0.233 0.000 0.880 183 P CB 0.061 31.776 31.700 0.026 0.000 0.790 184 H N -2.686 116.506 119.070 0.202 0.000 2.422 184 H HA -0.082 4.496 4.556 0.037 0.000 0.298 184 H C 1.396 176.647 175.328 -0.129 0.000 1.098 184 H CA 1.289 57.334 56.048 -0.005 0.000 1.315 184 H CB -0.487 29.164 29.762 -0.185 0.000 1.382 184 H HN 0.266 nan 8.280 nan 0.000 0.523 185 F N -0.709 119.453 119.950 0.354 0.000 2.682 185 F HA 0.221 4.771 4.527 0.037 0.000 0.308 185 F C 1.000 177.011 175.800 0.352 0.000 1.093 185 F CA -0.257 57.952 58.000 0.349 0.000 1.244 185 F CB 0.163 39.307 39.000 0.240 0.000 1.052 185 F HN -0.132 nan 8.300 nan 0.000 0.573 186 M N 1.413 121.216 119.600 0.338 0.000 2.252 186 M HA 0.239 4.742 4.480 0.038 0.000 0.348 186 M C 0.637 176.804 176.300 -0.222 0.000 1.334 186 M CA -0.213 55.127 55.300 0.068 0.000 1.071 186 M CB 0.497 33.094 32.600 -0.005 0.000 1.763 186 M HN 0.152 nan 8.290 nan 0.000 0.452 187 A N 5.905 128.433 122.820 -0.487 0.000 2.425 187 A HA 0.285 4.627 4.320 0.038 0.000 0.242 187 A C -1.735 175.276 177.584 -0.954 0.000 1.077 187 A CA -1.272 50.071 52.037 -1.157 0.000 0.781 187 A CB -0.320 18.296 19.000 -0.640 0.000 1.020 187 A HN 0.610 nan 8.150 nan 0.000 0.494 188 P HA -0.187 nan 4.420 nan 0.000 0.216 188 P C 1.264 178.282 177.300 -0.469 0.000 1.150 188 P CA 1.583 64.255 63.100 -0.713 0.000 0.837 188 P CB 0.073 31.376 31.700 -0.661 0.000 0.786 189 E N -0.087 119.868 120.200 -0.407 0.000 2.204 189 E HA -0.092 4.280 4.350 0.038 0.000 0.194 189 E C 1.769 178.221 176.600 -0.247 0.000 0.989 189 E CA 1.219 57.472 56.400 -0.244 0.000 0.824 189 E CB -1.325 28.294 29.700 -0.135 0.000 0.756 189 E HN 0.105 nan 8.360 nan 0.000 0.477 190 V N 1.739 121.409 119.914 -0.406 0.000 2.283 190 V HA -0.207 3.936 4.120 0.038 0.000 0.243 190 V C 2.762 178.631 176.094 -0.374 0.000 1.039 190 V CA 1.432 63.451 62.300 -0.468 0.000 1.016 190 V CB -0.508 30.939 31.823 -0.627 0.000 0.650 190 V HN 0.084 nan 8.190 nan 0.000 0.449 191 V N -0.056 119.583 119.914 -0.458 0.000 2.282 191 V HA -0.342 3.800 4.120 0.038 0.000 0.249 191 V C 2.340 178.174 176.094 -0.432 0.000 1.057 191 V CA 2.329 64.276 62.300 -0.587 0.000 1.032 191 V CB -0.732 30.688 31.823 -0.671 0.000 0.645 191 V HN 0.496 nan 8.190 nan 0.000 0.447 192 K N -0.875 119.334 120.400 -0.320 0.000 2.504 192 K HA 0.056 4.398 4.320 0.038 0.000 0.195 192 K C 0.804 177.312 176.600 -0.153 0.000 1.036 192 K CA 0.182 56.339 56.287 -0.217 0.000 0.984 192 K CB -0.039 32.352 32.500 -0.181 0.000 0.788 192 K HN 0.338 nan 8.250 nan 0.000 0.488 193 R N 0.517 120.931 120.500 -0.145 0.000 3.656 193 R HA -0.168 4.195 4.340 0.038 0.000 0.297 193 R C -1.082 175.206 176.300 -0.020 0.000 1.166 193 R CA 0.638 56.698 56.100 -0.067 0.000 0.799 193 R CB -2.116 28.142 30.300 -0.071 0.000 1.285 193 R HN 0.375 nan 8.270 nan 0.000 0.477 194 E N 0.623 120.816 120.200 -0.012 0.000 2.283 194 E HA 0.288 4.661 4.350 0.038 0.000 0.267 194 E C -2.318 174.329 176.600 0.078 0.000 1.045 194 E CA -2.216 54.188 56.400 0.006 0.000 0.884 194 E CB 0.756 30.441 29.700 -0.025 0.000 1.106 194 E HN -0.105 nan 8.360 nan 0.000 0.408 195 P HA -0.051 nan 4.420 nan 0.000 0.265 195 P C -1.355 175.966 177.300 0.034 0.000 1.193 195 P CA 0.665 63.741 63.100 -0.040 0.000 0.765 195 P CB 0.081 31.743 31.700 -0.063 0.000 0.823 196 Y N 0.511 120.782 120.300 -0.049 0.000 2.644 196 Y HA 0.877 5.449 4.550 0.037 0.000 0.338 196 Y C 0.120 175.999 175.900 -0.035 0.000 1.119 196 Y CA -0.973 57.098 58.100 -0.049 0.000 1.060 196 Y CB 0.789 39.211 38.460 -0.062 0.000 1.294 196 Y HN 0.561 nan 8.280 nan 0.000 0.472 197 G N 0.715 109.628 108.800 0.188 0.000 3.000 197 G HA2 0.207 4.189 3.960 0.038 0.000 0.170 197 G HA3 0.207 4.189 3.960 0.038 0.000 0.170 197 G C -0.317 174.633 174.900 0.082 0.000 1.160 197 G CA -0.843 44.303 45.100 0.077 0.000 0.945 197 G HN 0.547 nan 8.290 nan 0.000 0.593 198 K N 0.700 121.063 120.400 -0.062 0.000 2.113 198 K HA -0.082 4.260 4.320 0.038 0.000 0.208 198 K C -0.701 175.911 176.600 0.019 0.000 1.047 198 K CA 2.075 58.223 56.287 -0.232 0.000 0.928 198 K CB -0.566 31.654 32.500 -0.467 0.000 0.716 198 K HN 0.139 nan 8.250 nan 0.000 0.446 199 P HA -0.174 nan 4.420 nan 0.000 0.221 199 P C 1.396 178.805 177.300 0.181 0.000 1.145 199 P CA 1.066 64.252 63.100 0.144 0.000 0.795 199 P CB -0.131 31.637 31.700 0.113 0.000 0.775 200 V N -2.541 117.461 119.914 0.147 0.000 2.490 200 V HA -0.223 3.919 4.120 0.038 0.000 0.250 200 V C 1.698 177.925 176.094 0.222 0.000 1.061 200 V CA 2.206 64.581 62.300 0.126 0.000 1.064 200 V CB -1.349 30.473 31.823 -0.002 0.000 0.670 200 V HN -0.014 nan 8.190 nan 0.000 0.461 201 D N 0.570 121.119 120.400 0.249 0.000 2.149 201 D HA -0.048 4.615 4.640 0.038 0.000 0.201 201 D C 2.281 178.719 176.300 0.229 0.000 0.972 201 D CA 1.569 55.723 54.000 0.257 0.000 0.835 201 D CB -0.130 40.882 40.800 0.354 0.000 0.966 201 D HN 0.473 nan 8.370 nan 0.000 0.476 202 V N 0.915 120.983 119.914 0.255 0.000 2.295 202 V HA -0.198 3.945 4.120 0.038 0.000 0.246 202 V C 2.239 178.464 176.094 0.218 0.000 1.049 202 V CA 1.306 63.730 62.300 0.207 0.000 1.024 202 V CB -0.578 31.369 31.823 0.207 0.000 0.648 202 V HN 0.387 nan 8.190 nan 0.000 0.447 203 W N 1.523 122.879 121.300 0.092 0.000 2.317 203 W HA -0.221 4.461 4.660 0.036 0.000 0.318 203 W C 2.247 178.842 176.519 0.126 0.000 1.227 203 W CA 2.421 59.820 57.345 0.091 0.000 1.269 203 W CB -0.874 28.622 29.460 0.059 0.000 1.155 203 W HN 0.354 nan 8.180 nan 0.000 0.484 204 G N 0.438 109.472 108.800 0.390 0.000 2.476 204 G HA2 -0.349 3.633 3.960 0.038 0.000 0.218 204 G HA3 -0.349 3.633 3.960 0.038 0.000 0.218 204 G C 1.622 176.636 174.900 0.189 0.000 1.164 204 G CA 1.682 46.979 45.100 0.328 0.000 0.768 204 G HN 0.380 nan 8.290 nan 0.000 0.560 205 C N 0.822 120.187 119.300 0.107 0.000 2.413 205 C HA 0.061 4.543 4.460 0.038 0.000 0.277 205 C C 3.222 178.227 174.990 0.025 0.000 1.265 205 C CA 0.661 59.713 59.018 0.056 0.000 1.752 205 C CB -1.206 26.560 27.740 0.043 0.000 1.998 205 C HN 0.537 nan 8.230 nan 0.000 0.489 206 G N 0.214 108.990 108.800 -0.040 0.000 2.422 206 G HA2 -0.127 3.855 3.960 0.038 0.000 0.218 206 G HA3 -0.127 3.855 3.960 0.038 0.000 0.218 206 G C 1.634 176.435 174.900 -0.165 0.000 1.146 206 G CA 1.282 46.294 45.100 -0.147 0.000 0.769 206 G HN 0.412 nan 8.290 nan 0.000 0.547 207 V N 1.264 121.080 119.914 -0.164 0.000 2.307 207 V HA -0.143 4.000 4.120 0.038 0.000 0.245 207 V C 2.771 178.919 176.094 0.089 0.000 1.045 207 V CA 1.443 63.687 62.300 -0.094 0.000 1.024 207 V CB -0.470 31.315 31.823 -0.064 0.000 0.651 207 V HN 0.379 nan 8.190 nan 0.000 0.449 208 I N -0.389 120.296 120.570 0.192 0.000 2.151 208 I HA -0.306 3.887 4.170 0.038 0.000 0.243 208 I C 2.480 178.648 176.117 0.085 0.000 1.080 208 I CA 1.634 63.027 61.300 0.155 0.000 1.339 208 I CB -0.458 37.602 38.000 0.100 0.000 1.039 208 I HN 0.312 nan 8.210 nan 0.000 0.409 209 L N 0.414 121.676 121.223 0.065 0.000 2.012 209 L HA -0.265 4.097 4.340 0.038 0.000 0.210 209 L C 2.314 179.201 176.870 0.029 0.000 1.073 209 L CA 1.868 56.733 54.840 0.041 0.000 0.748 209 L CB -0.864 41.188 42.059 -0.013 0.000 0.891 209 L HN 0.123 nan 8.230 nan 0.000 0.431 210 F N -0.178 119.717 119.950 -0.092 0.000 2.095 210 F HA -0.251 4.298 4.527 0.037 0.000 0.298 210 F C 2.251 177.988 175.800 -0.104 0.000 1.104 210 F CA 1.988 59.969 58.000 -0.032 0.000 1.232 210 F CB -0.217 38.666 39.000 -0.195 0.000 0.987 210 F HN 0.077 nan 8.300 nan 0.000 0.475 211 I N -0.215 120.393 120.570 0.063 0.000 2.226 211 I HA -0.336 3.857 4.170 0.038 0.000 0.245 211 I C 2.334 178.332 176.117 -0.199 0.000 1.100 211 I CA 1.176 62.369 61.300 -0.179 0.000 1.374 211 I CB -0.600 37.227 38.000 -0.288 0.000 1.057 211 I HN 0.147 nan 8.210 nan 0.000 0.413 212 L N 0.073 121.252 121.223 -0.074 0.000 2.083 212 L HA -0.206 4.157 4.340 0.038 0.000 0.209 212 L C 2.355 179.232 176.870 0.012 0.000 1.083 212 L CA 1.368 56.230 54.840 0.037 0.000 0.752 212 L CB -0.409 41.746 42.059 0.160 0.000 0.899 212 L HN 0.311 nan 8.230 nan 0.000 0.433 213 L N -1.399 119.692 121.223 -0.220 0.000 2.375 213 L HA -0.021 4.342 4.340 0.038 0.000 0.215 213 L C 2.166 178.593 176.870 -0.738 0.000 1.108 213 L CA 0.944 55.507 54.840 -0.461 0.000 0.830 213 L CB -0.069 41.586 42.059 -0.675 0.000 0.959 213 L HN 0.332 nan 8.230 nan 0.000 0.457 214 S N -2.653 112.613 115.700 -0.724 0.000 2.653 214 S HA 0.257 4.750 4.470 0.038 0.000 0.259 214 S C 1.425 175.787 174.600 -0.397 0.000 1.076 214 S CA 0.452 58.199 58.200 -0.754 0.000 1.051 214 S CB 1.072 63.601 63.200 -1.118 0.000 0.994 214 S HN 0.320 nan 8.310 nan 0.000 0.552 215 G N 0.795 109.385 108.800 -0.348 0.000 2.184 215 G HA2 -0.253 3.730 3.960 0.038 0.000 0.264 215 G HA3 -0.253 3.730 3.960 0.038 0.000 0.264 215 G C 0.177 174.845 174.900 -0.386 0.000 0.975 215 G CA 0.095 44.981 45.100 -0.357 0.000 0.642 215 G HN 0.742 nan 8.290 nan 0.000 0.536 216 C N 0.420 119.583 119.300 -0.229 0.000 2.365 216 C HA 0.749 5.232 4.460 0.038 0.000 0.349 216 C C 0.941 175.927 174.990 -0.008 0.000 1.191 216 C CA -0.942 58.038 59.018 -0.063 0.000 2.114 216 C CB 1.072 28.917 27.740 0.175 0.000 2.367 216 C HN 0.439 nan 8.230 nan 0.000 0.530 217 L N 4.348 125.526 121.223 -0.075 0.000 2.305 217 L HA 0.258 4.621 4.340 0.038 0.000 0.281 217 L C -1.002 175.786 176.870 -0.137 0.000 1.085 217 L CA -1.032 53.752 54.840 -0.093 0.000 0.813 217 L CB 1.180 43.214 42.059 -0.043 0.000 1.157 217 L HN 0.561 nan 8.230 nan 0.000 0.436 218 P HA -0.121 nan 4.420 nan 0.000 0.215 218 P C -0.182 176.545 177.300 -0.954 0.000 1.157 218 P CA 1.330 63.573 63.100 -1.429 0.000 0.863 218 P CB 0.167 30.523 31.700 -2.239 0.000 0.787 219 F N -0.152 119.742 119.950 -0.092 0.000 2.493 219 F HA 0.472 5.021 4.527 0.037 0.000 0.329 219 F C 0.427 176.311 175.800 0.140 0.000 1.126 219 F CA -1.076 56.897 58.000 -0.045 0.000 0.937 219 F CB 1.165 40.169 39.000 0.007 0.000 1.146 219 F HN -0.010 nan 8.300 nan 0.000 0.442 220 Y N -0.065 120.350 120.300 0.191 0.000 3.036 220 Y HA 0.911 5.484 4.550 0.037 0.000 0.302 220 Y C 0.246 176.200 175.900 0.090 0.000 1.671 220 Y CA -1.532 56.682 58.100 0.190 0.000 1.082 220 Y CB 0.614 39.172 38.460 0.164 0.000 1.632 220 Y HN 1.018 nan 8.280 nan 0.000 0.454 221 G N 0.303 109.333 108.800 0.383 0.000 2.587 221 G HA2 0.172 4.154 3.960 0.038 0.000 0.212 221 G HA3 0.172 4.154 3.960 0.038 0.000 0.212 221 G C -0.220 174.713 174.900 0.056 0.000 1.327 221 G CA -0.262 44.952 45.100 0.190 0.000 0.898 221 G HN 1.612 nan 8.290 nan 0.000 0.551 222 T N -1.329 113.225 114.554 -0.001 0.000 2.791 222 T HA 0.343 4.716 4.350 0.038 0.000 0.323 222 T C 1.480 176.082 174.700 -0.162 0.000 1.082 222 T CA 1.039 63.103 62.100 -0.060 0.000 1.084 222 T CB 1.099 69.939 68.868 -0.047 0.000 0.992 222 T HN 0.935 nan 8.240 nan 0.000 0.547 223 K N 0.101 120.364 120.400 -0.230 0.000 2.152 223 K HA -0.146 4.197 4.320 0.038 0.000 0.206 223 K C 2.171 178.445 176.600 -0.544 0.000 1.048 223 K CA 1.396 57.405 56.287 -0.464 0.000 0.933 223 K CB 0.028 32.288 32.500 -0.400 0.000 0.721 223 K HN 0.582 nan 8.250 nan 0.000 0.447 224 E N -0.202 119.851 120.200 -0.243 0.000 2.190 224 E HA -0.063 4.310 4.350 0.038 0.000 0.191 224 E C 1.971 178.537 176.600 -0.057 0.000 0.978 224 E CA 0.540 56.878 56.400 -0.103 0.000 0.839 224 E CB 0.115 29.799 29.700 -0.026 0.000 0.787 224 E HN 0.111 nan 8.360 nan 0.000 0.473 225 R N 0.950 121.403 120.500 -0.079 0.000 2.081 225 R HA -0.096 4.267 4.340 0.038 0.000 0.235 225 R C 2.319 178.580 176.300 -0.066 0.000 1.131 225 R CA 0.633 56.697 56.100 -0.059 0.000 0.960 225 R CB -0.717 29.547 30.300 -0.059 0.000 0.856 225 R HN 0.141 nan 8.270 nan 0.000 0.436 226 L N -0.253 120.896 121.223 -0.122 0.000 1.989 226 L HA -0.134 4.228 4.340 0.038 0.000 0.211 226 L C 1.850 178.725 176.870 0.009 0.000 1.071 226 L CA 1.878 56.651 54.840 -0.112 0.000 0.749 226 L CB -0.680 41.204 42.059 -0.292 0.000 0.890 226 L HN 0.249 nan 8.230 nan 0.000 0.431 227 F N -0.234 119.660 119.950 -0.095 0.000 2.146 227 F HA -0.189 4.361 4.527 0.038 0.000 0.298 227 F C 2.453 178.178 175.800 -0.126 0.000 1.096 227 F CA 0.900 58.826 58.000 -0.123 0.000 1.275 227 F CB -0.178 38.758 39.000 -0.106 0.000 1.008 227 F HN 0.205 nan 8.300 nan 0.000 0.480 228 E N 0.308 120.568 120.200 0.099 0.000 2.070 228 E HA -0.205 4.168 4.350 0.038 0.000 0.197 228 E C 2.475 179.076 176.600 0.002 0.000 1.004 228 E CA 1.075 57.489 56.400 0.024 0.000 0.805 228 E CB -0.565 29.142 29.700 0.011 0.000 0.744 228 E HN 0.460 nan 8.360 nan 0.000 0.451 229 G N 1.301 110.116 108.800 0.024 0.000 2.446 229 G HA2 -0.271 3.711 3.960 0.038 0.000 0.217 229 G HA3 -0.271 3.711 3.960 0.038 0.000 0.217 229 G C 1.605 176.485 174.900 -0.034 0.000 1.168 229 G CA 0.980 46.137 45.100 0.095 0.000 0.771 229 G HN 0.132 nan 8.290 nan 0.000 0.551 230 I N 0.462 120.861 120.570 -0.286 0.000 2.179 230 I HA -0.142 4.050 4.170 0.038 0.000 0.242 230 I C 2.688 178.588 176.117 -0.362 0.000 1.088 230 I CA 0.827 61.754 61.300 -0.621 0.000 1.357 230 I CB -0.236 37.482 38.000 -0.470 0.000 1.051 230 I HN 0.134 nan 8.210 nan 0.000 0.409 231 I N 0.509 120.942 120.570 -0.228 0.000 2.208 231 I HA -0.287 3.905 4.170 0.038 0.000 0.245 231 I C 2.234 178.284 176.117 -0.111 0.000 1.097 231 I CA 1.399 62.589 61.300 -0.182 0.000 1.363 231 I CB -0.185 37.735 38.000 -0.133 0.000 1.051 231 I HN 0.113 nan 8.210 nan 0.000 0.413 232 K N 0.597 120.961 120.400 -0.060 0.000 2.418 232 K HA 0.104 4.447 4.320 0.038 0.000 0.195 232 K C 1.284 177.904 176.600 0.034 0.000 1.035 232 K CA 0.756 57.034 56.287 -0.015 0.000 1.003 232 K CB -0.362 32.137 32.500 -0.002 0.000 0.793 232 K HN 0.359 nan 8.250 nan 0.000 0.494 233 G N 1.007 109.855 108.800 0.079 0.000 2.180 233 G HA2 -0.346 3.636 3.960 0.038 0.000 0.263 233 G HA3 -0.346 3.636 3.960 0.038 0.000 0.263 233 G C -0.205 174.886 174.900 0.319 0.000 0.989 233 G CA 0.567 45.835 45.100 0.280 0.000 0.692 233 G HN 0.275 nan 8.290 nan 0.000 0.526 234 K N -0.018 120.510 120.400 0.215 0.000 2.211 234 K HA 0.585 4.928 4.320 0.038 0.000 0.275 234 K C -0.051 176.580 176.600 0.051 0.000 1.024 234 K CA -0.609 55.664 56.287 -0.024 0.000 0.887 234 K CB 0.883 33.348 32.500 -0.058 0.000 1.084 234 K HN 0.499 nan 8.250 nan 0.000 0.463 235 Y N -0.707 119.550 120.300 -0.071 0.000 2.634 235 Y HA 0.541 5.113 4.550 0.037 0.000 0.340 235 Y C -0.821 174.974 175.900 -0.175 0.000 1.058 235 Y CA -1.481 56.446 58.100 -0.289 0.000 1.081 235 Y CB 1.129 39.148 38.460 -0.736 0.000 1.295 235 Y HN 0.161 nan 8.280 nan 0.000 0.487 236 K N 1.836 122.307 120.400 0.119 0.000 2.274 236 K HA 0.469 4.812 4.320 0.038 0.000 0.262 236 K C -1.161 175.578 176.600 0.231 0.000 0.961 236 K CA -0.715 55.649 56.287 0.129 0.000 0.833 236 K CB 1.762 34.336 32.500 0.123 0.000 1.102 236 K HN 0.712 nan 8.250 nan 0.000 0.436 237 M N 2.956 122.584 119.600 0.046 0.000 2.852 237 M HA 0.097 4.600 4.480 0.038 0.000 0.321 237 M C -0.014 176.329 176.300 0.071 0.000 1.337 237 M CA -0.317 54.828 55.300 -0.258 0.000 1.406 237 M CB 0.032 32.169 32.600 -0.772 0.000 1.152 237 M HN 0.523 nan 8.290 nan 0.000 0.508 238 N N 4.817 123.688 118.700 0.284 0.000 2.332 238 N HA -0.037 4.725 4.740 0.038 0.000 0.274 238 N C -1.502 174.170 175.510 0.271 0.000 1.351 238 N CA -0.572 52.624 53.050 0.243 0.000 0.875 238 N CB 0.932 39.547 38.487 0.214 0.000 1.140 238 N HN 0.346 nan 8.380 nan 0.000 0.489 239 P HA -0.183 nan 4.420 nan 0.000 0.221 239 P C 1.190 178.533 177.300 0.071 0.000 1.145 239 P CA 0.914 64.082 63.100 0.114 0.000 0.795 239 P CB 0.095 31.825 31.700 0.049 0.000 0.775 240 R N 0.249 120.793 120.500 0.073 0.000 2.133 240 R HA -0.221 4.142 4.340 0.038 0.000 0.247 240 R C 1.978 178.330 176.300 0.087 0.000 1.151 240 R CA 1.971 58.110 56.100 0.065 0.000 0.971 240 R CB -0.147 30.185 30.300 0.054 0.000 0.866 240 R HN 0.176 nan 8.270 nan 0.000 0.447 241 Q N -2.010 117.810 119.800 0.034 0.000 2.387 241 Q HA 0.016 4.378 4.340 0.038 0.000 0.212 241 Q C 1.413 177.339 176.000 -0.123 0.000 0.925 241 Q CA 1.113 56.869 55.803 -0.078 0.000 0.901 241 Q CB -0.053 28.489 28.738 -0.328 0.000 1.020 241 Q HN 0.353 nan 8.270 nan 0.000 0.545 242 W N 0.878 122.132 121.300 -0.075 0.000 2.584 242 W HA -0.036 4.646 4.660 0.036 0.000 0.264 242 W C 2.152 178.595 176.519 -0.126 0.000 1.264 242 W CA 1.080 58.349 57.345 -0.127 0.000 1.306 242 W CB -0.002 29.364 29.460 -0.157 0.000 1.110 242 W HN 0.135 nan 8.180 nan 0.000 0.606 243 S N -1.119 114.587 115.700 0.010 0.000 2.442 243 S HA -0.207 4.285 4.470 0.038 0.000 0.236 243 S C 1.328 175.806 174.600 -0.203 0.000 1.007 243 S CA 1.244 59.363 58.200 -0.135 0.000 0.965 243 S CB -0.753 62.300 63.200 -0.245 0.000 0.773 243 S HN 0.409 nan 8.310 nan 0.000 0.504 244 H N 0.462 119.549 119.070 0.028 0.000 2.544 244 H HA 0.323 4.902 4.556 0.037 0.000 0.269 244 H C 0.269 175.625 175.328 0.047 0.000 0.970 244 H CA 0.028 56.098 56.048 0.037 0.000 1.219 244 H CB 0.058 29.809 29.762 -0.018 0.000 1.421 244 H HN 0.369 nan 8.280 nan 0.000 0.555 245 I N 2.812 123.421 120.570 0.065 0.000 2.395 245 I HA -0.011 4.182 4.170 0.038 0.000 0.289 245 I C 1.186 177.238 176.117 -0.109 0.000 1.023 245 I CA -0.445 60.832 61.300 -0.038 0.000 1.350 245 I CB 0.941 38.893 38.000 -0.079 0.000 1.409 245 I HN 0.067 nan 8.210 nan 0.000 0.507 246 S N 5.831 121.303 115.700 -0.381 0.000 2.576 246 S HA 0.106 4.599 4.470 0.038 0.000 0.272 246 S C 0.990 175.453 174.600 -0.228 0.000 1.352 246 S CA -0.405 57.465 58.200 -0.550 0.000 1.021 246 S CB 1.230 63.817 63.200 -1.021 0.000 0.887 246 S HN 0.545 nan 8.310 nan 0.000 0.542 247 E N 1.265 121.388 120.200 -0.128 0.000 2.106 247 E HA -0.101 4.272 4.350 0.038 0.000 0.192 247 E C 2.227 178.802 176.600 -0.041 0.000 0.984 247 E CA 1.266 57.634 56.400 -0.052 0.000 0.806 247 E CB -0.778 28.923 29.700 0.003 0.000 0.750 247 E HN 0.739 nan 8.360 nan 0.000 0.458 248 S N 0.740 116.447 115.700 0.012 0.000 2.370 248 S HA -0.196 4.296 4.470 0.038 0.000 0.226 248 S C 2.089 176.646 174.600 -0.073 0.000 1.033 248 S CA 1.524 59.797 58.200 0.121 0.000 1.011 248 S CB -0.100 63.300 63.200 0.332 0.000 0.852 248 S HN 0.314 nan 8.310 nan 0.000 0.457 249 A N 1.258 123.816 122.820 -0.438 0.000 1.877 249 A HA -0.074 4.268 4.320 0.038 0.000 0.216 249 A C 2.144 179.390 177.584 -0.562 0.000 1.186 249 A CA 1.680 53.092 52.037 -1.042 0.000 0.620 249 A CB -0.640 17.714 19.000 -1.076 0.000 0.822 249 A HN 0.641 nan 8.150 nan 0.000 0.443 250 K N -0.591 119.642 120.400 -0.279 0.000 2.103 250 K HA -0.204 4.139 4.320 0.038 0.000 0.207 250 K C 1.780 178.278 176.600 -0.170 0.000 1.048 250 K CA 1.582 57.756 56.287 -0.188 0.000 0.930 250 K CB -0.250 32.171 32.500 -0.131 0.000 0.716 250 K HN 0.640 nan 8.250 nan 0.000 0.444 251 D N 1.018 121.345 120.400 -0.121 0.000 2.117 251 D HA -0.162 4.501 4.640 0.038 0.000 0.197 251 D C 1.824 178.052 176.300 -0.120 0.000 0.987 251 D CA 0.818 54.794 54.000 -0.040 0.000 0.829 251 D CB 0.066 40.926 40.800 0.099 0.000 0.961 251 D HN 0.047 nan 8.370 nan 0.000 0.460 252 L N -0.102 120.909 121.223 -0.353 0.000 2.017 252 L HA -0.151 4.212 4.340 0.038 0.000 0.208 252 L C 2.371 179.069 176.870 -0.286 0.000 1.073 252 L CA 0.922 55.445 54.840 -0.529 0.000 0.745 252 L CB -0.320 41.285 42.059 -0.757 0.000 0.894 252 L HN 0.094 nan 8.230 nan 0.000 0.432 253 V N 0.213 119.962 119.914 -0.276 0.000 2.252 253 V HA -0.375 3.767 4.120 0.038 0.000 0.249 253 V C 2.616 178.634 176.094 -0.126 0.000 1.056 253 V CA 2.174 64.357 62.300 -0.195 0.000 1.022 253 V CB -0.710 30.999 31.823 -0.191 0.000 0.641 253 V HN 0.492 nan 8.190 nan 0.000 0.445 254 R N -0.422 120.040 120.500 -0.065 0.000 2.091 254 R HA -0.152 4.211 4.340 0.038 0.000 0.238 254 R C 2.513 178.836 176.300 0.037 0.000 1.136 254 R CA 1.622 57.745 56.100 0.040 0.000 0.959 254 R CB -0.398 29.925 30.300 0.039 0.000 0.856 254 R HN 0.505 nan 8.270 nan 0.000 0.437 255 R N 0.127 120.627 120.500 0.001 0.000 2.092 255 R HA -0.025 4.338 4.340 0.038 0.000 0.231 255 R C 2.266 178.591 176.300 0.043 0.000 1.119 255 R CA 1.389 57.508 56.100 0.032 0.000 0.970 255 R CB -0.159 30.158 30.300 0.028 0.000 0.864 255 R HN 0.238 nan 8.270 nan 0.000 0.440 256 M N 0.189 119.782 119.600 -0.012 0.000 2.319 256 M HA -0.049 4.453 4.480 0.038 0.000 0.265 256 M C 1.246 177.536 176.300 -0.017 0.000 1.068 256 M CA 1.181 56.480 55.300 -0.003 0.000 1.118 256 M CB 0.238 32.802 32.600 -0.060 0.000 1.395 256 M HN 0.084 nan 8.290 nan 0.000 0.435 257 L N 0.070 121.242 121.223 -0.086 0.000 2.848 257 L HA 0.247 4.609 4.340 0.038 0.000 0.240 257 L C 0.066 177.076 176.870 0.234 0.000 1.232 257 L CA -0.651 54.060 54.840 -0.214 0.000 1.031 257 L CB -0.107 41.730 42.059 -0.371 0.000 1.338 257 L HN 0.254 nan 8.230 nan 0.000 0.509 258 M N 0.364 120.126 119.600 0.270 0.000 2.238 258 M HA 0.007 4.510 4.480 0.038 0.000 0.350 258 M C 1.024 177.543 176.300 0.365 0.000 1.321 258 M CA 0.532 55.993 55.300 0.269 0.000 1.097 258 M CB 0.727 33.432 32.600 0.174 0.000 1.713 258 M HN 0.123 nan 8.290 nan 0.000 0.455 259 L N 1.789 123.169 121.223 0.262 0.000 1.994 259 L HA -0.116 4.247 4.340 0.038 0.000 0.208 259 L C 0.484 177.377 176.870 0.038 0.000 1.071 259 L CA 1.314 56.241 54.840 0.144 0.000 0.745 259 L CB -0.201 41.904 42.059 0.077 0.000 0.892 259 L HN 0.725 nan 8.230 nan 0.000 0.431 260 D N 0.347 120.777 120.400 0.050 0.000 2.339 260 D HA 0.039 4.701 4.640 0.038 0.000 0.256 260 D C -1.606 174.720 176.300 0.044 0.000 1.214 260 D CA -2.164 51.850 54.000 0.023 0.000 0.877 260 D CB 1.209 42.024 40.800 0.024 0.000 1.111 260 D HN 0.074 nan 8.370 nan 0.000 0.478 261 P HA -0.057 nan 4.420 nan 0.000 0.239 261 P C 0.606 177.935 177.300 0.049 0.000 1.184 261 P CA 0.402 63.528 63.100 0.044 0.000 0.760 261 P CB 0.259 31.968 31.700 0.017 0.000 0.884 262 A N -0.223 122.620 122.820 0.037 0.000 2.132 262 A HA 0.012 4.354 4.320 0.038 0.000 0.213 262 A C 2.053 179.665 177.584 0.046 0.000 1.154 262 A CA 0.830 52.888 52.037 0.036 0.000 0.753 262 A CB -0.215 18.798 19.000 0.021 0.000 0.826 262 A HN -0.012 nan 8.150 nan 0.000 0.469 263 E N -0.702 119.532 120.200 0.057 0.000 2.399 263 E HA 0.083 4.455 4.350 0.038 0.000 0.205 263 E C 0.695 177.345 176.600 0.083 0.000 0.906 263 E CA -0.163 56.275 56.400 0.063 0.000 0.998 263 E CB -0.033 29.700 29.700 0.055 0.000 1.002 263 E HN 0.528 nan 8.360 nan 0.000 0.501 264 R N 1.605 122.167 120.500 0.104 0.000 2.619 264 R HA -0.001 4.361 4.340 0.038 0.000 0.268 264 R C 0.475 176.848 176.300 0.121 0.000 0.990 264 R CA 0.020 56.198 56.100 0.131 0.000 1.092 264 R CB 0.198 30.602 30.300 0.172 0.000 0.935 264 R HN 0.040 nan 8.270 nan 0.000 0.415 265 I N 3.272 123.914 120.570 0.119 0.000 2.813 265 I HA -0.072 4.120 4.170 0.038 0.000 0.287 265 I C 0.695 176.900 176.117 0.147 0.000 1.196 265 I CA 0.512 61.885 61.300 0.122 0.000 1.421 265 I CB 0.815 38.879 38.000 0.106 0.000 1.365 265 I HN 0.817 nan 8.210 nan 0.000 0.591 266 T N 3.270 117.926 114.554 0.170 0.000 2.824 266 T HA 0.206 4.579 4.350 0.038 0.000 0.277 266 T C 1.207 176.042 174.700 0.224 0.000 0.975 266 T CA -0.710 61.529 62.100 0.231 0.000 0.966 266 T CB 1.464 70.504 68.868 0.287 0.000 1.054 266 T HN 0.407 nan 8.240 nan 0.000 0.533 267 V N 0.856 120.911 119.914 0.235 0.000 2.332 267 V HA -0.161 3.982 4.120 0.038 0.000 0.248 267 V C 2.309 178.386 176.094 -0.028 0.000 1.055 267 V CA 1.774 64.091 62.300 0.028 0.000 1.038 267 V CB -1.237 30.496 31.823 -0.151 0.000 0.651 267 V HN 0.897 nan 8.190 nan 0.000 0.450 268 Y N 0.767 121.136 120.300 0.114 0.000 2.145 268 Y HA -0.188 4.381 4.550 0.033 0.000 0.286 268 Y C 2.541 178.495 175.900 0.090 0.000 1.145 268 Y CA 1.592 59.750 58.100 0.096 0.000 1.148 268 Y CB -0.652 37.863 38.460 0.091 0.000 0.981 268 Y HN 0.300 nan 8.280 nan 0.000 0.507 269 E N 0.055 120.411 120.200 0.260 0.000 2.110 269 E HA -0.181 4.192 4.350 0.038 0.000 0.193 269 E C 2.419 179.117 176.600 0.164 0.000 0.988 269 E CA 0.887 57.395 56.400 0.180 0.000 0.804 269 E CB -0.293 29.502 29.700 0.159 0.000 0.745 269 E HN 0.471 nan 8.360 nan 0.000 0.458 270 A N 1.147 124.056 122.820 0.148 0.000 1.902 270 A HA -0.161 4.182 4.320 0.038 0.000 0.217 270 A C 2.160 179.831 177.584 0.144 0.000 1.181 270 A CA 1.078 53.194 52.037 0.131 0.000 0.623 270 A CB -0.617 18.436 19.000 0.087 0.000 0.818 270 A HN 0.151 nan 8.150 nan 0.000 0.443 271 L N -0.825 120.461 121.223 0.104 0.000 2.275 271 L HA -0.135 4.228 4.340 0.038 0.000 0.215 271 L C 1.801 178.732 176.870 0.102 0.000 1.119 271 L CA 1.123 56.015 54.840 0.087 0.000 0.790 271 L CB -0.414 41.672 42.059 0.045 0.000 0.919 271 L HN 0.370 nan 8.230 nan 0.000 0.443 272 N N -1.986 116.784 118.700 0.117 0.000 2.412 272 N HA -0.072 4.691 4.740 0.038 0.000 0.184 272 N C 0.588 176.142 175.510 0.073 0.000 1.101 272 N CA 0.068 53.171 53.050 0.088 0.000 0.881 272 N CB -0.002 38.536 38.487 0.085 0.000 0.969 272 N HN 0.207 nan 8.380 nan 0.000 0.459 273 H N 0.896 119.987 119.070 0.036 0.000 2.886 273 H HA 0.022 4.600 4.556 0.036 0.000 0.329 273 H C -1.611 173.709 175.328 -0.014 0.000 1.044 273 H CA -1.115 54.944 56.048 0.019 0.000 1.456 273 H CB 1.290 31.093 29.762 0.069 0.000 1.464 273 H HN 0.034 nan 8.280 nan 0.000 0.573 274 P HA -0.195 nan 4.420 nan 0.000 0.216 274 P C 1.344 178.621 177.300 -0.039 0.000 1.154 274 P CA 1.462 64.284 63.100 -0.463 0.000 0.865 274 P CB -0.221 30.742 31.700 -1.228 0.000 0.789 275 W N -0.334 121.031 121.300 0.108 0.000 2.421 275 W HA -0.069 4.613 4.660 0.036 0.000 0.270 275 W C 1.646 178.248 176.519 0.137 0.000 1.233 275 W CA 1.263 58.731 57.345 0.205 0.000 1.226 275 W CB -0.388 29.216 29.460 0.240 0.000 1.121 275 W HN -0.139 nan 8.180 nan 0.000 0.579 276 L N -0.640 120.718 121.223 0.224 0.000 2.362 276 L HA 0.074 4.437 4.340 0.038 0.000 0.204 276 L C 2.426 179.297 176.870 0.000 0.000 1.060 276 L CA 0.628 55.494 54.840 0.042 0.000 0.827 276 L CB -0.662 41.487 42.059 0.149 0.000 1.027 276 L HN -0.283 nan 8.230 nan 0.000 0.474 277 K N 0.820 121.242 120.400 0.037 0.000 2.116 277 K HA -0.033 4.309 4.320 0.038 0.000 0.203 277 K C 0.088 176.693 176.600 0.008 0.000 1.052 277 K CA 0.981 57.278 56.287 0.017 0.000 0.952 277 K CB 0.405 32.915 32.500 0.017 0.000 0.729 277 K HN 0.223 nan 8.250 nan 0.000 0.446 278 E N 0.402 120.622 120.200 0.034 0.000 3.568 278 E HA 0.056 4.429 4.350 0.038 0.000 0.213 278 E C 0.166 176.821 176.600 0.092 0.000 1.197 278 E CA -0.280 56.174 56.400 0.090 0.000 1.126 278 E CB 1.073 30.904 29.700 0.218 0.000 1.285 278 E HN 0.251 nan 8.360 nan 0.000 0.418 279 R N -0.156 120.311 120.500 -0.054 0.000 2.115 279 R HA -0.077 4.285 4.340 0.038 0.000 0.230 279 R C 0.675 176.915 176.300 -0.100 0.000 1.111 279 R CA 1.279 57.281 56.100 -0.163 0.000 0.976 279 R CB -0.069 30.041 30.300 -0.317 0.000 0.870 279 R HN 0.039 nan 8.270 nan 0.000 0.445 280 D N 0.064 120.421 120.400 -0.073 0.000 2.309 280 D HA -0.097 4.565 4.640 0.038 0.000 0.212 280 D C 1.825 178.101 176.300 -0.040 0.000 0.968 280 D CA 0.935 54.898 54.000 -0.061 0.000 0.882 280 D CB 0.107 40.871 40.800 -0.060 0.000 0.918 280 D HN 0.350 nan 8.370 nan 0.000 0.503 281 R N -1.470 119.023 120.500 -0.011 0.000 2.194 281 R HA 0.044 4.406 4.340 0.038 0.000 0.194 281 R C 1.195 177.416 176.300 -0.131 0.000 0.985 281 R CA 0.242 56.289 56.100 -0.088 0.000 1.104 281 R CB 0.085 30.313 30.300 -0.120 0.000 1.092 281 R HN 0.164 nan 8.270 nan 0.000 0.555 282 Y N 0.321 120.649 120.300 0.047 0.000 2.503 282 Y HA 0.400 4.974 4.550 0.039 0.000 0.277 282 Y C 0.706 176.723 175.900 0.196 0.000 1.102 282 Y CA 0.254 58.432 58.100 0.130 0.000 1.261 282 Y CB 0.584 39.129 38.460 0.141 0.000 1.096 282 Y HN 0.077 nan 8.280 nan 0.000 0.546 283 A N 0.029 122.923 122.820 0.123 0.000 2.328 283 A HA 0.287 4.629 4.320 0.038 0.000 0.284 283 A C -0.718 177.003 177.584 0.230 0.000 1.160 283 A CA -0.460 51.596 52.037 0.032 0.000 0.818 283 A CB -0.350 18.317 19.000 -0.555 0.000 1.087 283 A HN 0.379 nan 8.150 nan 0.000 0.504 284 Y N 0.914 121.288 120.300 0.125 0.000 2.511 284 Y HA 0.048 4.620 4.550 0.037 0.000 0.347 284 Y C 1.238 177.131 175.900 -0.011 0.000 1.257 284 Y CA 0.086 58.218 58.100 0.054 0.000 1.469 284 Y CB 0.849 39.356 38.460 0.079 0.000 1.353 284 Y HN 0.707 nan 8.280 nan 0.000 0.617 285 K N 1.975 122.430 120.400 0.091 0.000 2.483 285 K HA 0.208 4.550 4.320 0.038 0.000 0.206 285 K C -0.393 176.211 176.600 0.008 0.000 1.086 285 K CA -0.151 56.143 56.287 0.012 0.000 1.052 285 K CB 0.414 32.901 32.500 -0.022 0.000 0.904 285 K HN 0.469 nan 8.250 nan 0.000 0.557 286 I N -1.183 119.400 120.570 0.021 0.000 2.720 286 I HA 0.223 4.416 4.170 0.038 0.000 0.287 286 I C 0.356 176.505 176.117 0.053 0.000 1.090 286 I CA -0.677 60.639 61.300 0.026 0.000 1.384 286 I CB 0.432 38.438 38.000 0.010 0.000 1.420 286 I HN -0.030 nan 8.210 nan 0.000 0.575 287 H N 5.333 124.386 119.070 -0.028 0.000 2.815 287 H HA 0.343 4.921 4.556 0.037 0.000 0.350 287 H C -0.888 174.415 175.328 -0.042 0.000 1.080 287 H CA -0.145 55.894 56.048 -0.016 0.000 1.433 287 H CB 0.804 30.567 29.762 0.001 0.000 1.432 287 H HN 0.639 nan 8.280 nan 0.000 0.592 288 L N 8.312 129.240 121.223 -0.492 0.000 2.494 288 L HA 0.227 4.589 4.340 0.038 0.000 0.251 288 L C -1.681 174.877 176.870 -0.521 0.000 1.119 288 L CA -1.616 52.976 54.840 -0.413 0.000 1.026 288 L CB 1.220 43.166 42.059 -0.188 0.000 1.370 288 L HN 0.644 nan 8.230 nan 0.000 0.426 289 P HA -0.163 nan 4.420 nan 0.000 0.216 289 P C 1.167 178.353 177.300 -0.191 0.000 1.150 289 P CA 1.138 64.037 63.100 -0.337 0.000 0.837 289 P CB 0.354 31.934 31.700 -0.200 0.000 0.786 290 E N -0.971 119.105 120.200 -0.206 0.000 2.107 290 E HA -0.078 4.294 4.350 0.038 0.000 0.191 290 E C 1.931 178.456 176.600 -0.125 0.000 0.982 290 E CA 1.307 57.631 56.400 -0.127 0.000 0.809 290 E CB -1.132 28.515 29.700 -0.087 0.000 0.756 290 E HN 0.275 nan 8.360 nan 0.000 0.459 291 T N 1.542 116.003 114.554 -0.156 0.000 2.708 291 T HA -0.102 4.270 4.350 0.038 0.000 0.266 291 T C 2.223 176.862 174.700 -0.101 0.000 1.037 291 T CA 1.220 63.234 62.100 -0.143 0.000 1.146 291 T CB -0.327 68.485 68.868 -0.094 0.000 0.865 291 T HN -0.039 nan 8.240 nan 0.000 0.435 292 V N 1.583 121.450 119.914 -0.078 0.000 2.332 292 V HA -0.136 4.007 4.120 0.038 0.000 0.248 292 V C 2.709 178.777 176.094 -0.044 0.000 1.055 292 V CA 1.590 63.851 62.300 -0.065 0.000 1.038 292 V CB -0.522 31.295 31.823 -0.011 0.000 0.651 292 V HN 0.357 nan 8.190 nan 0.000 0.450 293 E N -0.554 119.619 120.200 -0.045 0.000 2.106 293 E HA -0.156 4.217 4.350 0.038 0.000 0.192 293 E C 2.331 178.919 176.600 -0.020 0.000 0.984 293 E CA 0.816 57.202 56.400 -0.024 0.000 0.806 293 E CB -0.265 29.420 29.700 -0.024 0.000 0.750 293 E HN 0.492 nan 8.360 nan 0.000 0.458 294 Q N 0.186 119.959 119.800 -0.044 0.000 2.083 294 Q HA 0.012 4.375 4.340 0.038 0.000 0.198 294 Q C 2.493 178.492 176.000 -0.003 0.000 0.969 294 Q CA 0.582 56.362 55.803 -0.038 0.000 0.838 294 Q CB -0.340 28.347 28.738 -0.085 0.000 0.900 294 Q HN 0.316 nan 8.270 nan 0.000 0.436 295 L N 0.177 121.380 121.223 -0.033 0.000 2.079 295 L HA -0.206 4.156 4.340 0.038 0.000 0.210 295 L C 2.680 179.607 176.870 0.095 0.000 1.081 295 L CA 1.267 56.124 54.840 0.029 0.000 0.752 295 L CB -0.366 41.653 42.059 -0.067 0.000 0.896 295 L HN 0.196 nan 8.230 nan 0.000 0.433 296 R N 0.496 121.021 120.500 0.042 0.000 2.083 296 R HA -0.210 4.153 4.340 0.038 0.000 0.237 296 R C 2.314 178.646 176.300 0.053 0.000 1.137 296 R CA 1.713 57.842 56.100 0.048 0.000 0.951 296 R CB -0.019 30.299 30.300 0.031 0.000 0.851 296 R HN 0.262 nan 8.270 nan 0.000 0.434 297 K N -0.532 119.899 120.400 0.052 0.000 2.057 297 K HA -0.161 4.182 4.320 0.038 0.000 0.206 297 K C 1.870 178.505 176.600 0.059 0.000 1.050 297 K CA 1.575 57.887 56.287 0.043 0.000 0.935 297 K CB -0.310 32.209 32.500 0.031 0.000 0.715 297 K HN 0.139 nan 8.250 nan 0.000 0.439 298 F N 2.546 122.450 119.950 -0.076 0.000 2.126 298 F HA -0.216 4.333 4.527 0.037 0.000 0.299 298 F C 1.610 177.346 175.800 -0.106 0.000 1.096 298 F CA 1.479 59.417 58.000 -0.103 0.000 1.255 298 F CB -0.175 38.750 39.000 -0.125 0.000 0.997 298 F HN 0.025 nan 8.300 nan 0.000 0.479 299 N N 0.820 119.410 118.700 -0.184 0.000 2.270 299 N HA -0.084 4.678 4.740 0.038 0.000 0.181 299 N C 2.041 177.526 175.510 -0.041 0.000 1.016 299 N CA 1.284 54.180 53.050 -0.257 0.000 0.870 299 N CB -0.744 37.716 38.487 -0.044 0.000 0.979 299 N HN 0.448 nan 8.380 nan 0.000 0.431 300 A N 1.766 124.579 122.820 -0.013 0.000 1.877 300 A HA -0.090 4.253 4.320 0.038 0.000 0.216 300 A C 2.252 179.817 177.584 -0.032 0.000 1.186 300 A CA 1.021 53.062 52.037 0.006 0.000 0.620 300 A CB -0.230 18.776 19.000 0.009 0.000 0.822 300 A HN 0.062 nan 8.150 nan 0.000 0.443 301 R N -0.170 120.283 120.500 -0.079 0.000 2.081 301 R HA -0.065 4.297 4.340 0.038 0.000 0.235 301 R C 2.290 178.519 176.300 -0.117 0.000 1.131 301 R CA 1.434 57.481 56.100 -0.089 0.000 0.960 301 R CB -0.673 29.572 30.300 -0.091 0.000 0.856 301 R HN 0.588 nan 8.270 nan 0.000 0.436 302 R N 0.338 120.704 120.500 -0.222 0.000 2.083 302 R HA -0.120 4.243 4.340 0.038 0.000 0.237 302 R C 2.214 178.499 176.300 -0.027 0.000 1.137 302 R CA 1.423 57.404 56.100 -0.197 0.000 0.951 302 R CB -0.239 29.827 30.300 -0.390 0.000 0.851 302 R HN 0.113 nan 8.270 nan 0.000 0.434 303 K N 0.698 121.126 120.400 0.046 0.000 2.432 303 K HA 0.032 4.374 4.320 0.038 0.000 0.196 303 K C 1.950 178.556 176.600 0.010 0.000 1.038 303 K CA 0.268 56.595 56.287 0.068 0.000 0.986 303 K CB 0.180 32.731 32.500 0.085 0.000 0.782 303 K HN 0.095 nan 8.250 nan 0.000 0.485 304 L N 0.558 121.779 121.223 -0.003 0.000 2.109 304 L HA -0.064 4.299 4.340 0.038 0.000 0.207 304 L C 0.420 177.285 176.870 -0.008 0.000 1.086 304 L CA 0.931 55.765 54.840 -0.009 0.000 0.760 304 L CB 0.019 42.071 42.059 -0.012 0.000 0.910 304 L HN -0.029 nan 8.230 nan 0.000 0.437 305 K N 1.039 121.434 120.400 -0.010 0.000 2.220 305 K HA 0.409 4.752 4.320 0.038 0.000 0.283 305 K C -0.002 176.598 176.600 -0.000 0.000 1.098 305 K CA 0.109 56.394 56.287 -0.004 0.000 0.928 305 K CB 0.379 32.878 32.500 -0.001 0.000 1.214 305 K HN 0.243 nan 8.250 nan 0.000 0.442 306 G N 0.000 108.797 108.800 -0.004 0.000 5.446 306 G HA2 0.000 3.983 3.960 0.038 0.000 0.244 306 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 306 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 306 G HN 0.000 nan 8.290 nan 0.000 0.925