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 3fc2_1_A DATA FIRST_RESID 37 DATA SEQUENCE AKEIPEVLVD PRSRRRYVRG RFLGKGGFAK CFEISDADTK EVFAGKIVPK DATA SEQUENCE SLLLKPHQRE KMSMEISIHR SLAHQHVVGF HGFFEDNDFV FVVLELCRRR DATA SEQUENCE SLLELHKRRK ALTEPEARYY LRQIVLGCQY LHRNRVIHRD LKLGNLFLNE DATA SEQUENCE DLEVKIGDFG LATKVEYDGE RKKVLCGTPN YIAPEVLSKK GHSFEVDVWS DATA SEQUENCE IGCIMYTLLV GKPPFETSCL KETYLRIKKN EYSIPKHINP VAASLIQKML DATA SEQUENCE QTDPTARPTI NELLNDEFFT SGYIPARLPI TCLTIPPRFS IAP 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 37 A HA 0.000 nan 4.320 nan 0.000 0.244 37 A C 0.000 177.607 177.584 0.038 0.000 1.274 37 A CA 0.000 52.056 52.037 0.032 0.000 0.836 37 A CB 0.000 19.027 19.000 0.045 0.000 0.831 38 K N 1.150 121.587 120.400 0.063 0.000 2.507 38 K HA 0.534 4.858 4.320 0.008 0.000 0.252 38 K C -1.113 175.615 176.600 0.212 0.000 0.943 38 K CA -0.240 56.100 56.287 0.089 0.000 0.808 38 K CB 1.273 33.773 32.500 -0.002 0.000 1.142 38 K HN 0.590 nan 8.250 nan 0.000 0.426 39 E N 4.170 124.495 120.200 0.208 0.000 2.283 39 E HA 0.199 4.553 4.350 0.008 0.000 0.278 39 E C -0.013 176.747 176.600 0.267 0.000 1.027 39 E CA -0.484 56.033 56.400 0.194 0.000 0.843 39 E CB 1.174 30.937 29.700 0.105 0.000 1.062 39 E HN 0.551 nan 8.360 nan 0.000 0.401 40 I N 4.780 125.396 120.570 0.077 0.000 2.416 40 I HA 0.092 4.267 4.170 0.008 0.000 0.288 40 I C -1.723 174.290 176.117 -0.173 0.000 1.051 40 I CA -1.747 59.389 61.300 -0.272 0.000 1.375 40 I CB 0.520 38.275 38.000 -0.407 0.000 1.407 40 I HN 0.161 nan 8.210 nan 0.000 0.516 41 P HA 0.063 nan 4.420 nan 0.000 0.269 41 P C -0.072 177.141 177.300 -0.144 0.000 1.209 41 P CA -0.102 62.956 63.100 -0.071 0.000 0.776 41 P CB 0.808 32.504 31.700 -0.007 0.000 0.876 42 E N -0.016 120.122 120.200 -0.102 0.000 2.285 42 E HA 0.047 4.402 4.350 0.008 0.000 0.194 42 E C 0.051 176.593 176.600 -0.097 0.000 0.997 42 E CA 0.638 56.972 56.400 -0.110 0.000 0.845 42 E CB 0.251 29.911 29.700 -0.067 0.000 0.782 42 E HN 0.209 nan 8.360 nan 0.000 0.491 43 V N 1.865 121.728 119.914 -0.084 0.000 2.638 43 V HA 0.286 4.410 4.120 0.008 0.000 0.306 43 V C -0.656 175.380 176.094 -0.097 0.000 1.052 43 V CA -0.652 61.606 62.300 -0.070 0.000 0.885 43 V CB 1.923 33.715 31.823 -0.052 0.000 0.999 43 V HN 0.058 nan 8.190 nan 0.000 0.424 44 L N 5.043 126.211 121.223 -0.092 0.000 2.298 44 L HA 0.678 5.023 4.340 0.008 0.000 0.284 44 L C -0.458 176.374 176.870 -0.064 0.000 1.013 44 L CA -0.716 54.033 54.840 -0.153 0.000 0.824 44 L CB 1.740 43.652 42.059 -0.246 0.000 1.221 44 L HN 0.431 nan 8.230 nan 0.000 0.418 45 V N 2.680 122.519 119.914 -0.125 0.000 2.417 45 V HA 0.348 4.472 4.120 0.008 0.000 0.291 45 V C -0.898 174.900 176.094 -0.493 0.000 1.024 45 V CA -0.288 61.866 62.300 -0.244 0.000 0.861 45 V CB 2.054 33.792 31.823 -0.142 0.000 0.985 45 V HN 0.742 nan 8.190 nan 0.000 0.436 46 D N 8.499 128.448 120.400 -0.752 0.000 2.396 46 D HA 0.449 5.094 4.640 0.008 0.000 0.225 46 D C -1.472 174.619 176.300 -0.349 0.000 1.121 46 D CA -2.185 51.327 54.000 -0.813 0.000 0.853 46 D CB 2.082 42.291 40.800 -0.986 0.000 1.043 46 D HN 0.346 nan 8.370 nan 0.000 0.500 47 P HA -0.079 nan 4.420 nan 0.000 0.221 47 P C 1.084 178.324 177.300 -0.099 0.000 1.150 47 P CA 0.708 63.740 63.100 -0.114 0.000 0.800 47 P CB 0.634 32.303 31.700 -0.051 0.000 0.787 48 R N 0.582 121.019 120.500 -0.105 0.000 2.055 48 R HA -0.023 4.322 4.340 0.008 0.000 0.226 48 R C 2.699 178.946 176.300 -0.088 0.000 1.135 48 R CA 1.961 58.013 56.100 -0.079 0.000 0.959 48 R CB -0.897 29.360 30.300 -0.073 0.000 0.854 48 R HN 0.260 nan 8.270 nan 0.000 0.431 49 S N 0.330 115.959 115.700 -0.119 0.000 2.522 49 S HA -0.004 4.471 4.470 0.008 0.000 0.227 49 S C 0.586 175.110 174.600 -0.127 0.000 0.986 49 S CA 0.302 58.437 58.200 -0.109 0.000 0.929 49 S CB -0.061 63.072 63.200 -0.112 0.000 0.769 49 S HN 0.305 nan 8.310 nan 0.000 0.529 50 R N 0.031 120.440 120.500 -0.152 0.000 3.872 50 R HA -0.091 4.253 4.340 0.008 0.000 0.341 50 R C -0.767 175.417 176.300 -0.194 0.000 1.172 50 R CA 0.677 56.688 56.100 -0.148 0.000 0.901 50 R CB -1.735 28.502 30.300 -0.106 0.000 1.422 50 R HN 0.408 nan 8.270 nan 0.000 0.523 51 R N 1.194 121.536 120.500 -0.264 0.000 2.474 51 R HA 0.469 4.814 4.340 0.008 0.000 0.295 51 R C 0.005 176.037 176.300 -0.447 0.000 0.980 51 R CA -0.742 55.139 56.100 -0.364 0.000 0.934 51 R CB 1.481 31.546 30.300 -0.391 0.000 1.101 51 R HN 0.083 nan 8.270 nan 0.000 0.469 52 R N 1.860 122.062 120.500 -0.496 0.000 2.534 52 R HA 0.383 4.728 4.340 0.008 0.000 0.301 52 R C -1.188 174.811 176.300 -0.502 0.000 0.961 52 R CA -0.551 55.325 56.100 -0.373 0.000 0.871 52 R CB 1.581 31.749 30.300 -0.219 0.000 1.170 52 R HN 0.494 nan 8.270 nan 0.000 0.446 53 Y N 1.085 121.330 120.300 -0.092 0.000 2.331 53 Y HA 0.303 4.857 4.550 0.008 0.000 0.334 53 Y C -0.042 175.828 175.900 -0.049 0.000 0.960 53 Y CA -1.083 56.996 58.100 -0.035 0.000 1.130 53 Y CB 1.694 40.153 38.460 -0.001 0.000 1.164 53 Y HN 0.198 nan 8.280 nan 0.000 0.458 54 V N 4.384 124.354 119.914 0.092 0.000 2.555 54 V HA 0.187 4.312 4.120 0.008 0.000 0.286 54 V C 0.355 176.479 176.094 0.050 0.000 1.044 54 V CA -0.615 61.708 62.300 0.038 0.000 1.026 54 V CB 0.906 32.740 31.823 0.019 0.000 0.981 54 V HN 0.684 nan 8.190 nan 0.000 0.480 55 R N 3.581 124.071 120.500 -0.016 0.000 2.248 55 R HA 0.435 4.780 4.340 0.008 0.000 0.328 55 R C 0.666 176.963 176.300 -0.005 0.000 1.067 55 R CA 0.231 56.297 56.100 -0.057 0.000 0.924 55 R CB 0.418 30.579 30.300 -0.232 0.000 1.013 55 R HN 0.914 nan 8.270 nan 0.000 0.454 56 G N 3.574 112.422 108.800 0.080 0.000 2.829 56 G HA2 0.146 4.111 3.960 0.008 0.000 0.173 56 G HA3 0.146 4.111 3.960 0.008 0.000 0.173 56 G C -0.697 174.333 174.900 0.216 0.000 1.476 56 G CA -0.802 44.368 45.100 0.117 0.000 1.072 56 G HN 0.713 nan 8.290 nan 0.000 0.577 57 R N -1.515 119.115 120.500 0.216 0.000 2.582 57 R HA 0.457 4.802 4.340 0.008 0.000 0.271 57 R C -0.651 175.863 176.300 0.355 0.000 1.078 57 R CA -0.636 55.625 56.100 0.268 0.000 1.127 57 R CB 0.625 31.022 30.300 0.163 0.000 1.038 57 R HN 0.217 nan 8.270 nan 0.000 0.500 58 F N 3.230 123.294 119.950 0.190 0.000 2.504 58 F HA 0.158 4.689 4.527 0.008 0.000 0.369 58 F C 0.243 175.968 175.800 -0.125 0.000 1.082 58 F CA -0.534 57.412 58.000 -0.091 0.000 1.216 58 F CB 0.624 39.579 39.000 -0.074 0.000 1.108 58 F HN 0.509 nan 8.300 nan 0.000 0.554 59 L N 4.951 125.639 121.223 -0.891 0.000 2.408 59 L HA 0.427 4.771 4.340 0.008 0.000 0.215 59 L C 1.045 177.381 176.870 -0.891 0.000 1.081 59 L CA 0.459 54.907 54.840 -0.654 0.000 0.840 59 L CB -0.531 41.314 42.059 -0.357 0.000 1.002 59 L HN 0.888 nan 8.230 nan 0.000 0.468 60 G N 0.834 108.646 108.800 -1.647 0.000 2.359 60 G HA2 0.146 4.111 3.960 0.008 0.000 0.314 60 G HA3 0.146 4.111 3.960 0.008 0.000 0.314 60 G C -1.803 172.810 174.900 -0.479 0.000 1.364 60 G CA -0.638 43.894 45.100 -0.947 0.000 0.978 60 G HN 0.098 nan 8.290 nan 0.000 0.615 61 K N -1.037 119.344 120.400 -0.032 0.000 2.527 61 K HA 0.855 5.180 4.320 0.008 0.000 0.260 61 K C -0.358 176.281 176.600 0.064 0.000 0.937 61 K CA -0.429 55.910 56.287 0.087 0.000 0.826 61 K CB 2.327 34.974 32.500 0.245 0.000 1.359 61 K HN 2.084 nan 8.250 nan 0.000 0.434 62 G N 0.439 109.272 108.800 0.055 0.000 2.733 62 G HA2 0.538 4.503 3.960 0.008 0.000 0.297 62 G HA3 0.538 4.503 3.960 0.008 0.000 0.297 62 G C 0.177 175.076 174.900 -0.001 0.000 1.452 62 G CA 0.006 45.121 45.100 0.025 0.000 0.940 62 G HN 1.181 nan 8.290 nan 0.000 0.547 63 G N 0.726 109.492 108.800 -0.057 0.000 2.601 63 G HA2 -0.219 3.746 3.960 0.008 0.000 0.306 63 G HA3 -0.219 3.746 3.960 0.008 0.000 0.306 63 G C 0.699 175.571 174.900 -0.047 0.000 1.172 63 G CA 1.202 46.173 45.100 -0.215 0.000 0.966 63 G HN 1.199 nan 8.290 nan 0.000 0.542 64 F N 2.891 122.860 119.950 0.032 0.000 2.678 64 F HA 0.740 5.272 4.527 0.008 0.000 0.305 64 F C 1.399 177.236 175.800 0.062 0.000 1.090 64 F CA -0.089 57.934 58.000 0.038 0.000 1.272 64 F CB 0.312 39.325 39.000 0.020 0.000 1.060 64 F HN 0.717 nan 8.300 nan 0.000 0.576 65 A N 0.414 123.364 122.820 0.217 0.000 2.350 65 A HA 0.677 5.002 4.320 0.008 0.000 0.324 65 A C -0.160 177.520 177.584 0.159 0.000 1.118 65 A CA -0.643 51.501 52.037 0.177 0.000 0.783 65 A CB 1.247 20.325 19.000 0.130 0.000 1.236 65 A HN 0.090 nan 8.150 nan 0.000 0.457 66 K N 0.482 120.997 120.400 0.192 0.000 2.164 66 K HA 0.595 4.920 4.320 0.008 0.000 0.258 66 K C -1.375 175.256 176.600 0.053 0.000 0.951 66 K CA -0.371 56.024 56.287 0.181 0.000 0.844 66 K CB 1.685 34.379 32.500 0.323 0.000 1.099 66 K HN 0.725 nan 8.250 nan 0.000 0.435 67 C N 2.568 121.690 119.300 -0.296 0.000 2.563 67 C HA 0.669 5.134 4.460 0.008 0.000 0.314 67 C C -1.016 173.570 174.990 -0.674 0.000 1.199 67 C CA -0.941 57.892 59.018 -0.307 0.000 1.564 67 C CB -0.137 27.468 27.740 -0.225 0.000 2.173 67 C HN 0.702 nan 8.230 nan 0.000 0.485 68 F N 0.291 120.249 119.950 0.015 0.000 2.613 68 F HA 0.399 4.931 4.527 0.008 0.000 0.310 68 F C 0.185 175.998 175.800 0.022 0.000 1.085 68 F CA -0.815 57.209 58.000 0.040 0.000 0.945 68 F CB 0.989 40.045 39.000 0.094 0.000 1.298 68 F HN 0.492 nan 8.300 nan 0.000 0.455 69 E N 2.810 123.140 120.200 0.216 0.000 2.384 69 E HA 0.377 4.732 4.350 0.008 0.000 0.266 69 E C -0.785 175.923 176.600 0.179 0.000 1.012 69 E CA -0.042 56.448 56.400 0.150 0.000 0.901 69 E CB 0.984 30.746 29.700 0.103 0.000 0.967 69 E HN 0.525 nan 8.360 nan 0.000 0.435 70 I N -0.609 120.065 120.570 0.174 0.000 2.569 70 I HA 0.432 4.607 4.170 0.008 0.000 0.290 70 I C -0.668 175.620 176.117 0.285 0.000 1.088 70 I CA -0.820 60.597 61.300 0.196 0.000 1.047 70 I CB 2.141 40.230 38.000 0.148 0.000 1.237 70 I HN 0.232 nan 8.210 nan 0.000 0.421 71 S N 2.887 118.731 115.700 0.240 0.000 2.475 71 S HA 0.330 4.805 4.470 0.008 0.000 0.298 71 S C -0.512 174.232 174.600 0.240 0.000 1.119 71 S CA -0.734 57.595 58.200 0.215 0.000 1.085 71 S CB 1.712 64.963 63.200 0.085 0.000 1.028 71 S HN 0.747 nan 8.310 nan 0.000 0.489 72 D N 2.102 122.651 120.400 0.248 0.000 2.349 72 D HA 0.212 4.856 4.640 0.008 0.000 0.266 72 D C 1.318 177.574 176.300 -0.073 0.000 1.293 72 D CA -0.091 53.886 54.000 -0.038 0.000 0.926 72 D CB 1.013 41.825 40.800 0.020 0.000 1.090 72 D HN 0.641 nan 8.370 nan 0.000 0.502 73 A N 4.276 127.022 122.820 -0.123 0.000 2.032 73 A HA -0.241 4.084 4.320 0.008 0.000 0.221 73 A C 1.804 179.341 177.584 -0.078 0.000 1.165 73 A CA 1.705 53.692 52.037 -0.083 0.000 0.645 73 A CB -0.133 18.809 19.000 -0.096 0.000 0.807 73 A HN 0.671 nan 8.150 nan 0.000 0.453 74 D N -2.012 118.326 120.400 -0.104 0.000 2.232 74 D HA -0.063 4.581 4.640 0.008 0.000 0.220 74 D C 2.009 178.277 176.300 -0.055 0.000 0.982 74 D CA 1.776 55.727 54.000 -0.081 0.000 0.892 74 D CB -0.219 40.519 40.800 -0.102 0.000 1.040 74 D HN 0.246 nan 8.370 nan 0.000 0.463 75 T N -0.509 114.015 114.554 -0.049 0.000 3.023 75 T HA -0.017 4.338 4.350 0.008 0.000 0.266 75 T C 0.594 175.282 174.700 -0.020 0.000 1.093 75 T CA 0.818 62.905 62.100 -0.022 0.000 1.129 75 T CB -0.019 68.851 68.868 0.004 0.000 0.899 75 T HN 0.119 nan 8.240 nan 0.000 0.491 76 K N 0.728 121.117 120.400 -0.018 0.000 3.547 76 K HA -0.152 4.173 4.320 0.008 0.000 0.309 76 K C 0.142 176.718 176.600 -0.039 0.000 1.324 76 K CA 1.235 57.510 56.287 -0.020 0.000 0.988 76 K CB -1.902 30.582 32.500 -0.026 0.000 1.261 76 K HN 0.854 nan 8.250 nan 0.000 0.444 77 E N 1.185 121.350 120.200 -0.057 0.000 2.366 77 E HA 0.391 4.745 4.350 0.008 0.000 0.266 77 E C -0.244 176.161 176.600 -0.325 0.000 1.051 77 E CA -0.691 55.589 56.400 -0.200 0.000 0.884 77 E CB 1.134 30.687 29.700 -0.245 0.000 1.006 77 E HN -0.037 nan 8.360 nan 0.000 0.417 78 V N 3.610 123.242 119.914 -0.470 0.000 2.547 78 V HA 0.454 4.579 4.120 0.008 0.000 0.299 78 V C -0.579 175.133 176.094 -0.636 0.000 1.040 78 V CA -0.534 61.563 62.300 -0.338 0.000 0.913 78 V CB 0.477 32.206 31.823 -0.157 0.000 0.992 78 V HN 0.608 nan 8.190 nan 0.000 0.449 79 F N 1.016 120.964 119.950 -0.003 0.000 2.640 79 F HA 0.787 5.319 4.527 0.008 0.000 0.324 79 F C 0.349 176.132 175.800 -0.029 0.000 1.077 79 F CA -0.980 56.995 58.000 -0.041 0.000 0.965 79 F CB 1.747 40.703 39.000 -0.072 0.000 1.351 79 F HN 0.514 nan 8.300 nan 0.000 0.487 80 A N 0.778 123.700 122.820 0.169 0.000 2.269 80 A HA 0.643 4.968 4.320 0.008 0.000 0.302 80 A C -0.011 177.605 177.584 0.054 0.000 1.266 80 A CA -0.258 51.821 52.037 0.071 0.000 0.894 80 A CB -0.256 18.738 19.000 -0.009 0.000 1.147 80 A HN 0.895 nan 8.150 nan 0.000 0.537 81 G N 1.612 110.455 108.800 0.072 0.000 2.335 81 G HA2 0.499 4.463 3.960 0.008 0.000 0.316 81 G HA3 0.499 4.463 3.960 0.008 0.000 0.316 81 G C -0.356 174.603 174.900 0.098 0.000 1.129 81 G CA -0.544 44.589 45.100 0.055 0.000 0.899 81 G HN 0.756 nan 8.290 nan 0.000 0.448 82 K N 3.094 123.531 120.400 0.062 0.000 2.293 82 K HA 0.526 4.851 4.320 0.008 0.000 0.267 82 K C -0.590 176.074 176.600 0.107 0.000 1.010 82 K CA -0.612 55.726 56.287 0.084 0.000 0.875 82 K CB 0.743 33.280 32.500 0.062 0.000 1.106 82 K HN 0.382 nan 8.250 nan 0.000 0.450 83 I N 5.039 125.708 120.570 0.164 0.000 2.389 83 I HA 0.264 4.438 4.170 0.008 0.000 0.288 83 I C -0.903 175.302 176.117 0.146 0.000 0.999 83 I CA -1.202 60.179 61.300 0.137 0.000 1.129 83 I CB 1.866 39.995 38.000 0.216 0.000 1.288 83 I HN 0.314 nan 8.210 nan 0.000 0.444 84 V N 9.016 128.985 119.914 0.092 0.000 2.483 84 V HA 0.594 4.719 4.120 0.008 0.000 0.297 84 V C -2.454 173.717 176.094 0.129 0.000 1.027 84 V CA -2.047 60.335 62.300 0.137 0.000 0.855 84 V CB 2.356 34.251 31.823 0.119 0.000 0.995 84 V HN 0.488 nan 8.190 nan 0.000 0.424 85 P HA 0.323 nan 4.420 nan 0.000 0.280 85 P C 0.044 177.241 177.300 -0.172 0.000 1.244 85 P CA -0.288 62.784 63.100 -0.048 0.000 0.784 85 P CB 1.066 32.752 31.700 -0.023 0.000 0.913 86 K N 1.159 121.401 120.400 -0.264 0.000 2.280 86 K HA -0.083 4.242 4.320 0.008 0.000 0.202 86 K C 1.852 178.335 176.600 -0.195 0.000 1.047 86 K CA 1.576 57.742 56.287 -0.203 0.000 0.942 86 K CB -0.320 32.066 32.500 -0.191 0.000 0.739 86 K HN 0.533 nan 8.250 nan 0.000 0.457 87 S N 0.796 116.369 115.700 -0.212 0.000 2.469 87 S HA -0.091 4.383 4.470 0.008 0.000 0.238 87 S C 1.550 176.033 174.600 -0.195 0.000 0.998 87 S CA 0.853 58.948 58.200 -0.175 0.000 0.957 87 S CB -0.270 62.838 63.200 -0.153 0.000 0.764 87 S HN 0.248 nan 8.310 nan 0.000 0.514 88 L N -0.237 120.829 121.223 -0.262 0.000 2.728 88 L HA 0.399 4.743 4.340 0.008 0.000 0.238 88 L C 0.075 176.631 176.870 -0.522 0.000 1.143 88 L CA -0.083 54.487 54.840 -0.449 0.000 0.937 88 L CB 0.232 41.925 42.059 -0.611 0.000 1.225 88 L HN 0.210 nan 8.230 nan 0.000 0.507 89 L N 0.060 121.107 121.223 -0.292 0.000 3.141 89 L HA 0.250 4.594 4.340 0.008 0.000 0.263 89 L C 1.137 177.933 176.870 -0.124 0.000 1.312 89 L CA 0.496 55.222 54.840 -0.191 0.000 1.012 89 L CB 0.433 42.417 42.059 -0.125 0.000 1.408 89 L HN 0.154 nan 8.230 nan 0.000 0.559 90 L N -0.886 120.260 121.223 -0.128 0.000 2.313 90 L HA 0.012 4.356 4.340 0.008 0.000 0.214 90 L C 0.783 177.626 176.870 -0.045 0.000 1.119 90 L CA 0.695 55.486 54.840 -0.081 0.000 0.809 90 L CB -0.150 41.860 42.059 -0.081 0.000 0.933 90 L HN 0.168 nan 8.230 nan 0.000 0.449 91 K N 0.150 120.530 120.400 -0.034 0.000 2.183 91 K HA 0.229 4.554 4.320 0.008 0.000 0.274 91 K C -1.742 174.876 176.600 0.029 0.000 1.009 91 K CA -2.134 54.159 56.287 0.010 0.000 0.888 91 K CB 1.180 33.702 32.500 0.038 0.000 1.078 91 K HN -0.303 nan 8.250 nan 0.000 0.459 92 P HA -0.232 nan 4.420 nan 0.000 0.218 92 P C 1.149 178.510 177.300 0.102 0.000 1.152 92 P CA 1.505 64.636 63.100 0.052 0.000 0.857 92 P CB 0.147 31.873 31.700 0.044 0.000 0.787 93 H N -0.074 119.001 119.070 0.008 0.000 2.319 93 H HA -0.127 4.433 4.556 0.008 0.000 0.299 93 H C 1.948 177.297 175.328 0.035 0.000 1.092 93 H CA 1.875 57.934 56.048 0.017 0.000 1.302 93 H CB -0.710 29.064 29.762 0.019 0.000 1.373 93 H HN 0.158 nan 8.280 nan 0.000 0.497 94 Q N -0.043 119.754 119.800 -0.006 0.000 2.030 94 Q HA -0.157 4.188 4.340 0.008 0.000 0.204 94 Q C 2.542 178.537 176.000 -0.009 0.000 0.986 94 Q CA 1.703 57.496 55.803 -0.015 0.000 0.843 94 Q CB -0.091 28.661 28.738 0.023 0.000 0.904 94 Q HN 0.448 nan 8.270 nan 0.000 0.420 95 R N 0.611 121.110 120.500 -0.003 0.000 2.105 95 R HA -0.160 4.185 4.340 0.008 0.000 0.239 95 R C 2.064 178.360 176.300 -0.008 0.000 1.135 95 R CA 1.389 57.486 56.100 -0.005 0.000 0.967 95 R CB -0.119 30.180 30.300 -0.002 0.000 0.861 95 R HN 0.350 nan 8.270 nan 0.000 0.442 96 E N 0.362 120.563 120.200 0.001 0.000 2.150 96 E HA -0.127 4.228 4.350 0.008 0.000 0.193 96 E C 1.829 178.414 176.600 -0.024 0.000 0.985 96 E CA 0.959 57.362 56.400 0.005 0.000 0.814 96 E CB 0.191 29.925 29.700 0.056 0.000 0.752 96 E HN 0.238 nan 8.360 nan 0.000 0.466 97 K N 0.138 120.500 120.400 -0.063 0.000 2.057 97 K HA -0.132 4.193 4.320 0.008 0.000 0.206 97 K C 2.178 178.753 176.600 -0.042 0.000 1.050 97 K CA 1.205 57.445 56.287 -0.077 0.000 0.935 97 K CB -0.135 32.279 32.500 -0.143 0.000 0.715 97 K HN 0.088 nan 8.250 nan 0.000 0.439 98 M N 1.114 120.700 119.600 -0.023 0.000 2.065 98 M HA -0.193 4.291 4.480 0.008 0.000 0.259 98 M C 2.094 178.358 176.300 -0.061 0.000 1.069 98 M CA 1.758 57.048 55.300 -0.016 0.000 1.110 98 M CB -0.179 32.423 32.600 0.003 0.000 1.328 98 M HN -0.082 nan 8.290 nan 0.000 0.405 99 S N -0.016 115.642 115.700 -0.069 0.000 2.383 99 S HA -0.199 4.276 4.470 0.008 0.000 0.229 99 S C 1.781 176.314 174.600 -0.111 0.000 1.030 99 S CA 1.836 59.973 58.200 -0.105 0.000 1.002 99 S CB -0.443 62.720 63.200 -0.062 0.000 0.829 99 S HN 0.596 nan 8.310 nan 0.000 0.467 100 M N 1.759 121.315 119.600 -0.072 0.000 2.077 100 M HA -0.039 4.445 4.480 0.008 0.000 0.261 100 M C 1.913 178.170 176.300 -0.072 0.000 1.070 100 M CA 1.694 56.954 55.300 -0.066 0.000 1.125 100 M CB -0.551 32.025 32.600 -0.041 0.000 1.339 100 M HN 0.294 nan 8.290 nan 0.000 0.409 101 E N 0.118 120.292 120.200 -0.043 0.000 2.065 101 E HA -0.262 4.093 4.350 0.008 0.000 0.201 101 E C 1.955 178.532 176.600 -0.039 0.000 1.016 101 E CA 2.352 58.755 56.400 0.006 0.000 0.818 101 E CB -0.412 29.315 29.700 0.046 0.000 0.749 101 E HN 0.667 nan 8.360 nan 0.000 0.453 102 I N 0.449 120.949 120.570 -0.118 0.000 2.179 102 I HA -0.273 3.902 4.170 0.008 0.000 0.242 102 I C 2.800 178.676 176.117 -0.401 0.000 1.088 102 I CA 1.242 62.374 61.300 -0.280 0.000 1.357 102 I CB -0.374 37.365 38.000 -0.434 0.000 1.051 102 I HN 0.183 nan 8.210 nan 0.000 0.409 103 S N 1.096 116.632 115.700 -0.273 0.000 2.356 103 S HA -0.167 4.308 4.470 0.008 0.000 0.223 103 S C 2.066 176.533 174.600 -0.221 0.000 1.032 103 S CA 1.336 59.404 58.200 -0.220 0.000 1.005 103 S CB -0.328 62.790 63.200 -0.136 0.000 0.867 103 S HN 0.326 nan 8.310 nan 0.000 0.449 104 I N 0.412 120.865 120.570 -0.194 0.000 2.142 104 I HA -0.182 3.993 4.170 0.008 0.000 0.240 104 I C 2.576 178.494 176.117 -0.331 0.000 1.078 104 I CA 1.956 63.129 61.300 -0.212 0.000 1.343 104 I CB -0.591 37.319 38.000 -0.151 0.000 1.046 104 I HN 0.490 nan 8.210 nan 0.000 0.405 105 H N 1.264 120.017 119.070 -0.527 0.000 2.389 105 H HA -0.167 4.394 4.556 0.008 0.000 0.299 105 H C 2.415 177.318 175.328 -0.710 0.000 1.081 105 H CA 1.310 56.964 56.048 -0.656 0.000 1.345 105 H CB 0.200 29.738 29.762 -0.374 0.000 1.393 105 H HN 0.246 nan 8.280 nan 0.000 0.520 106 R N 0.416 120.352 120.500 -0.939 0.000 2.152 106 R HA -0.069 4.275 4.340 0.008 0.000 0.232 106 R C 2.006 178.134 176.300 -0.286 0.000 1.117 106 R CA 1.522 57.061 56.100 -0.935 0.000 0.981 106 R CB -0.379 29.456 30.300 -0.774 0.000 0.870 106 R HN 0.182 nan 8.270 nan 0.000 0.451 107 S N 0.065 115.639 115.700 -0.210 0.000 2.593 107 S HA 0.220 4.694 4.470 0.008 0.000 0.217 107 S C 0.419 175.022 174.600 0.005 0.000 0.966 107 S CA -0.584 57.570 58.200 -0.077 0.000 0.914 107 S CB -0.072 63.079 63.200 -0.081 0.000 0.776 107 S HN 0.203 nan 8.310 nan 0.000 0.523 108 L N 1.817 123.052 121.223 0.021 0.000 2.317 108 L HA 0.809 5.154 4.340 0.008 0.000 0.281 108 L C -0.221 176.761 176.870 0.186 0.000 1.024 108 L CA -0.771 54.183 54.840 0.191 0.000 0.810 108 L CB 1.728 43.865 42.059 0.131 0.000 1.240 108 L HN 0.209 nan 8.230 nan 0.000 0.427 109 A N 2.882 125.813 122.820 0.185 0.000 2.530 109 A HA 0.615 4.940 4.320 0.008 0.000 0.279 109 A C -1.354 176.109 177.584 -0.203 0.000 1.109 109 A CA -0.379 51.672 52.037 0.024 0.000 0.763 109 A CB 0.676 19.699 19.000 0.039 0.000 1.257 109 A HN 0.809 nan 8.150 nan 0.000 0.424 110 H N 1.415 120.271 119.070 -0.356 0.000 3.064 110 H HA 0.269 4.830 4.556 0.008 0.000 0.352 110 H C 0.299 175.477 175.328 -0.249 0.000 1.260 110 H CA -0.190 55.559 56.048 -0.500 0.000 1.160 110 H CB 1.918 31.070 29.762 -1.017 0.000 1.879 110 H HN 0.747 nan 8.280 nan 0.000 0.544 111 Q N 1.404 120.716 119.800 -0.813 0.000 2.197 111 Q HA -0.171 4.173 4.340 0.008 0.000 0.207 111 Q C 0.103 175.854 176.000 -0.416 0.000 0.984 111 Q CA 1.830 57.269 55.803 -0.607 0.000 0.869 111 Q CB 0.101 28.340 28.738 -0.832 0.000 0.906 111 Q HN 0.645 nan 8.270 nan 0.000 0.426 112 H N -1.582 117.581 119.070 0.155 0.000 2.486 112 H HA 0.321 4.882 4.556 0.008 0.000 0.284 112 H C -1.066 174.420 175.328 0.263 0.000 1.103 112 H CA -0.700 55.480 56.048 0.220 0.000 1.089 112 H CB 0.944 30.829 29.762 0.205 0.000 1.603 112 H HN -0.077 nan 8.280 nan 0.000 0.557 113 V N 1.232 121.347 119.914 0.335 0.000 2.628 113 V HA 0.133 4.258 4.120 0.008 0.000 0.306 113 V C 0.207 176.504 176.094 0.340 0.000 1.045 113 V CA -1.128 61.390 62.300 0.363 0.000 0.905 113 V CB 2.613 34.660 31.823 0.373 0.000 0.997 113 V HN 0.008 nan 8.190 nan 0.000 0.436 114 V N 3.644 123.817 119.914 0.432 0.000 2.493 114 V HA 0.166 4.290 4.120 0.008 0.000 0.292 114 V C 1.250 177.596 176.094 0.421 0.000 1.016 114 V CA 0.514 63.058 62.300 0.406 0.000 1.097 114 V CB 0.659 32.745 31.823 0.439 0.000 0.947 114 V HN 1.056 nan 8.190 nan 0.000 0.479 115 G N 4.577 113.520 108.800 0.239 0.000 2.340 115 G HA2 0.214 4.178 3.960 0.008 0.000 0.245 115 G HA3 0.214 4.178 3.960 0.008 0.000 0.245 115 G C -0.756 174.084 174.900 -0.099 0.000 1.294 115 G CA -0.182 44.951 45.100 0.055 0.000 0.896 115 G HN 0.608 nan 8.290 nan 0.000 0.522 116 F N 3.164 122.875 119.950 -0.398 0.000 2.385 116 F HA 0.397 4.929 4.527 0.008 0.000 0.360 116 F C 0.982 176.514 175.800 -0.447 0.000 1.122 116 F CA -0.835 56.904 58.000 -0.434 0.000 1.090 116 F CB 1.086 39.812 39.000 -0.457 0.000 1.150 116 F HN 0.584 nan 8.300 nan 0.000 0.472 117 H N 3.967 122.781 119.070 -0.426 0.000 2.652 117 H HA 0.417 4.978 4.556 0.008 0.000 0.274 117 H C 0.824 175.958 175.328 -0.324 0.000 1.021 117 H CA 0.585 56.472 56.048 -0.269 0.000 1.187 117 H CB 0.761 30.346 29.762 -0.295 0.000 1.505 117 H HN 0.757 nan 8.280 nan 0.000 0.530 118 G N 0.836 109.326 108.800 -0.516 0.000 2.352 118 G HA2 0.271 4.235 3.960 0.008 0.000 0.302 118 G HA3 0.271 4.235 3.960 0.008 0.000 0.302 118 G C -1.863 172.970 174.900 -0.111 0.000 1.370 118 G CA -0.631 44.377 45.100 -0.154 0.000 0.918 118 G HN 0.187 nan 8.290 nan 0.000 0.610 119 F N -1.042 118.970 119.950 0.104 0.000 2.693 119 F HA 0.908 5.440 4.527 0.008 0.000 0.309 119 F C -1.027 174.976 175.800 0.340 0.000 1.129 119 F CA -1.444 56.622 58.000 0.110 0.000 0.948 119 F CB 1.395 40.505 39.000 0.183 0.000 1.315 119 F HN 1.402 nan 8.300 nan 0.000 0.447 120 F N -0.675 119.366 119.950 0.152 0.000 2.978 120 F HA 0.773 5.305 4.527 0.008 0.000 0.324 120 F C -1.993 174.018 175.800 0.352 0.000 1.157 120 F CA -1.053 56.997 58.000 0.083 0.000 0.879 120 F CB 1.440 40.450 39.000 0.017 0.000 1.364 120 F HN 0.828 nan 8.300 nan 0.000 0.465 121 E N -0.203 120.287 120.200 0.483 0.000 2.407 121 E HA 0.534 4.888 4.350 0.008 0.000 0.279 121 E C -2.224 174.624 176.600 0.414 0.000 1.012 121 E CA -1.006 55.578 56.400 0.306 0.000 0.800 121 E CB 2.890 32.684 29.700 0.157 0.000 1.276 121 E HN 0.651 nan 8.360 nan 0.000 0.452 122 D N 0.305 120.920 120.400 0.359 0.000 2.668 122 D HA 0.222 4.867 4.640 0.008 0.000 0.249 122 D C 0.344 176.722 176.300 0.131 0.000 1.150 122 D CA -0.690 53.482 54.000 0.285 0.000 1.090 122 D CB 0.004 41.035 40.800 0.386 0.000 1.244 122 D HN 0.317 nan 8.370 nan 0.000 0.636 123 N N -0.516 118.238 118.700 0.092 0.000 2.453 123 N HA -0.059 4.685 4.740 0.008 0.000 0.183 123 N C 0.103 175.560 175.510 -0.089 0.000 1.041 123 N CA 0.862 53.918 53.050 0.009 0.000 0.900 123 N CB 0.009 38.503 38.487 0.012 0.000 0.961 123 N HN 0.403 nan 8.380 nan 0.000 0.443 124 D N -1.226 119.084 120.400 -0.150 0.000 2.422 124 D HA 0.134 4.778 4.640 0.008 0.000 0.218 124 D C -0.104 175.689 176.300 -0.846 0.000 1.047 124 D CA 0.352 54.041 54.000 -0.518 0.000 0.885 124 D CB 0.522 40.925 40.800 -0.662 0.000 1.035 124 D HN 0.076 nan 8.370 nan 0.000 0.502 125 F N 0.143 119.974 119.950 -0.197 0.000 2.613 125 F HA 0.410 4.941 4.527 0.008 0.000 0.310 125 F C -0.299 175.098 175.800 -0.671 0.000 1.085 125 F CA -1.277 56.438 58.000 -0.476 0.000 0.945 125 F CB 2.029 40.564 39.000 -0.774 0.000 1.298 125 F HN -0.445 nan 8.300 nan 0.000 0.455 126 V N 2.525 122.208 119.914 -0.385 0.000 2.427 126 V HA 0.427 4.552 4.120 0.008 0.000 0.286 126 V C -0.816 174.929 176.094 -0.582 0.000 1.034 126 V CA -0.794 61.276 62.300 -0.383 0.000 0.893 126 V CB 1.184 32.942 31.823 -0.108 0.000 0.982 126 V HN 0.497 nan 8.190 nan 0.000 0.452 127 F N 3.272 123.077 119.950 -0.242 0.000 2.467 127 F HA 0.680 5.212 4.527 0.008 0.000 0.336 127 F C -0.088 175.481 175.800 -0.384 0.000 1.123 127 F CA -0.978 56.758 58.000 -0.439 0.000 0.964 127 F CB 1.801 40.230 39.000 -0.953 0.000 1.136 127 F HN 0.153 nan 8.300 nan 0.000 0.447 128 V N 3.934 123.809 119.914 -0.065 0.000 2.495 128 V HA 0.477 4.602 4.120 0.008 0.000 0.298 128 V C -0.477 175.494 176.094 -0.204 0.000 1.031 128 V CA -0.902 61.345 62.300 -0.088 0.000 0.871 128 V CB 1.897 33.728 31.823 0.013 0.000 0.988 128 V HN 0.520 nan 8.190 nan 0.000 0.432 129 V N 6.748 126.440 119.914 -0.369 0.000 2.328 129 V HA 0.507 4.632 4.120 0.008 0.000 0.278 129 V C -0.169 175.714 176.094 -0.351 0.000 1.021 129 V CA -0.262 61.795 62.300 -0.404 0.000 0.838 129 V CB 0.977 32.437 31.823 -0.605 0.000 0.999 129 V HN 0.631 nan 8.190 nan 0.000 0.447 130 L N 2.699 123.856 121.223 -0.110 0.000 2.319 130 L HA 0.580 4.925 4.340 0.008 0.000 0.267 130 L C 0.394 177.417 176.870 0.256 0.000 1.011 130 L CA -0.792 54.062 54.840 0.025 0.000 0.818 130 L CB 2.001 44.054 42.059 -0.009 0.000 1.316 130 L HN 0.584 nan 8.230 nan 0.000 0.432 131 E N 1.563 121.957 120.200 0.324 0.000 2.480 131 E HA 0.031 4.386 4.350 0.008 0.000 0.258 131 E C -0.879 175.779 176.600 0.097 0.000 0.984 131 E CA -0.529 56.038 56.400 0.278 0.000 0.930 131 E CB 0.841 30.709 29.700 0.281 0.000 0.936 131 E HN 0.324 nan 8.360 nan 0.000 0.466 132 L N 5.974 127.222 121.223 0.042 0.000 2.367 132 L HA 0.165 4.510 4.340 0.008 0.000 0.275 132 L C -1.149 175.724 176.870 0.004 0.000 1.129 132 L CA -0.144 54.692 54.840 -0.008 0.000 0.839 132 L CB 0.609 42.645 42.059 -0.037 0.000 1.133 132 L HN 0.623 nan 8.230 nan 0.000 0.453 133 C N 5.968 125.272 119.300 0.006 0.000 2.301 133 C HA 0.392 4.857 4.460 0.008 0.000 0.313 133 C C 1.612 176.656 174.990 0.091 0.000 1.121 133 C CA -0.655 58.408 59.018 0.076 0.000 1.507 133 C CB -0.012 27.812 27.740 0.141 0.000 1.975 133 C HN 0.916 nan 8.230 nan 0.000 0.425 134 R N 0.728 121.269 120.500 0.069 0.000 2.237 134 R HA -0.051 4.294 4.340 0.008 0.000 0.219 134 R C 1.331 177.673 176.300 0.069 0.000 1.080 134 R CA 0.822 56.954 56.100 0.054 0.000 0.995 134 R CB 0.044 30.365 30.300 0.035 0.000 0.875 134 R HN 0.406 nan 8.270 nan 0.000 0.462 135 R N 0.353 120.910 120.500 0.096 0.000 2.426 135 R HA 0.180 4.525 4.340 0.008 0.000 0.263 135 R C 0.147 176.510 176.300 0.106 0.000 0.961 135 R CA -0.057 56.099 56.100 0.094 0.000 1.086 135 R CB -0.328 30.034 30.300 0.104 0.000 1.186 135 R HN 0.168 nan 8.270 nan 0.000 0.537 136 R N -1.552 119.033 120.500 0.142 0.000 3.988 136 R HA -0.241 4.103 4.340 0.008 0.000 0.345 136 R C 0.049 176.459 176.300 0.183 0.000 0.241 136 R CA 1.850 58.059 56.100 0.181 0.000 1.136 136 R CB -1.832 28.523 30.300 0.091 0.000 1.014 136 R HN 0.438 nan 8.270 nan 0.000 0.555 137 S N -0.868 114.833 115.700 0.003 0.000 2.697 137 S HA 0.543 5.017 4.470 0.008 0.000 0.289 137 S C 0.869 175.386 174.600 -0.138 0.000 1.149 137 S CA -0.858 57.240 58.200 -0.170 0.000 0.850 137 S CB 1.795 64.715 63.200 -0.467 0.000 1.151 137 S HN 0.459 nan 8.310 nan 0.000 0.491 138 L N 0.939 122.045 121.223 -0.196 0.000 2.349 138 L HA -0.046 4.299 4.340 0.008 0.000 0.220 138 L C 2.327 179.142 176.870 -0.092 0.000 1.130 138 L CA 0.716 55.443 54.840 -0.188 0.000 0.791 138 L CB -0.530 41.382 42.059 -0.244 0.000 0.918 138 L HN 0.672 nan 8.230 nan 0.000 0.444 139 L N -0.170 120.992 121.223 -0.101 0.000 2.012 139 L HA -0.253 4.091 4.340 0.008 0.000 0.210 139 L C 2.462 179.354 176.870 0.037 0.000 1.073 139 L CA 1.674 56.498 54.840 -0.027 0.000 0.748 139 L CB -0.053 41.965 42.059 -0.068 0.000 0.891 139 L HN 0.280 nan 8.230 nan 0.000 0.431 140 E N -0.278 119.918 120.200 -0.006 0.000 2.106 140 E HA -0.222 4.133 4.350 0.008 0.000 0.192 140 E C 1.752 178.359 176.600 0.012 0.000 0.984 140 E CA 0.775 57.180 56.400 0.008 0.000 0.806 140 E CB -0.289 29.413 29.700 0.003 0.000 0.750 140 E HN 0.278 nan 8.360 nan 0.000 0.458 141 L N 0.356 121.582 121.223 0.004 0.000 1.989 141 L HA -0.221 4.123 4.340 0.008 0.000 0.211 141 L C 2.335 179.223 176.870 0.031 0.000 1.071 141 L CA 2.299 57.144 54.840 0.008 0.000 0.749 141 L CB -0.727 41.311 42.059 -0.034 0.000 0.890 141 L HN 0.290 nan 8.230 nan 0.000 0.431 142 H N -0.473 118.576 119.070 -0.035 0.000 2.352 142 H HA -0.175 4.386 4.556 0.008 0.000 0.299 142 H C 2.151 177.478 175.328 -0.001 0.000 1.097 142 H CA 2.252 58.293 56.048 -0.012 0.000 1.311 142 H CB -0.092 29.664 29.762 -0.011 0.000 1.377 142 H HN 0.338 nan 8.280 nan 0.000 0.504 143 K N -0.579 119.726 120.400 -0.159 0.000 2.103 143 K HA -0.182 4.143 4.320 0.008 0.000 0.207 143 K C 2.350 178.856 176.600 -0.158 0.000 1.048 143 K CA 1.468 57.641 56.287 -0.190 0.000 0.930 143 K CB -0.015 32.468 32.500 -0.028 0.000 0.716 143 K HN 0.153 nan 8.250 nan 0.000 0.444 144 R N 0.648 121.092 120.500 -0.094 0.000 2.140 144 R HA 0.083 4.428 4.340 0.008 0.000 0.213 144 R C 1.574 177.836 176.300 -0.062 0.000 1.059 144 R CA 1.173 57.237 56.100 -0.060 0.000 1.000 144 R CB 0.288 30.573 30.300 -0.024 0.000 0.910 144 R HN -0.044 nan 8.270 nan 0.000 0.455 145 R N 0.059 120.520 120.500 -0.066 0.000 2.344 145 R HA 0.213 4.557 4.340 0.008 0.000 0.209 145 R C 0.156 176.427 176.300 -0.048 0.000 0.886 145 R CA -0.199 55.881 56.100 -0.033 0.000 1.040 145 R CB 0.240 30.550 30.300 0.016 0.000 1.114 145 R HN -0.005 nan 8.270 nan 0.000 0.547 146 K N 0.437 120.758 120.400 -0.131 0.000 2.020 146 K HA -0.245 4.080 4.320 0.008 0.000 0.142 146 K C 0.307 176.932 176.600 0.043 0.000 1.458 146 K CA 1.681 57.903 56.287 -0.108 0.000 0.544 146 K CB -1.837 30.611 32.500 -0.086 0.000 0.566 146 K HN 0.300 nan 8.250 nan 0.000 0.927 147 A N 1.999 124.855 122.820 0.059 0.000 2.567 147 A HA 0.284 4.609 4.320 0.008 0.000 0.240 147 A C 0.823 178.457 177.584 0.083 0.000 1.053 147 A CA 0.342 52.427 52.037 0.080 0.000 0.755 147 A CB -0.518 18.526 19.000 0.073 0.000 0.978 147 A HN 0.314 nan 8.150 nan 0.000 0.507 148 L N 1.689 122.978 121.223 0.109 0.000 2.469 148 L HA 0.430 4.775 4.340 0.008 0.000 0.253 148 L C 1.388 178.337 176.870 0.131 0.000 1.143 148 L CA -0.579 54.342 54.840 0.135 0.000 0.804 148 L CB 0.640 42.816 42.059 0.195 0.000 1.214 148 L HN 0.867 nan 8.230 nan 0.000 0.476 149 T N -3.607 111.041 114.554 0.157 0.000 2.868 149 T HA 0.097 4.452 4.350 0.008 0.000 0.292 149 T C 0.840 175.633 174.700 0.155 0.000 1.028 149 T CA -0.564 61.637 62.100 0.169 0.000 1.059 149 T CB 1.237 70.259 68.868 0.255 0.000 0.991 149 T HN 0.627 nan 8.240 nan 0.000 0.531 150 E N 1.383 121.654 120.200 0.119 0.000 2.058 150 E HA -0.108 4.247 4.350 0.008 0.000 0.194 150 E C -0.694 175.908 176.600 0.003 0.000 0.997 150 E CA 1.474 57.927 56.400 0.089 0.000 0.801 150 E CB -1.136 28.601 29.700 0.061 0.000 0.746 150 E HN 0.609 nan 8.360 nan 0.000 0.450 151 P HA -0.155 nan 4.420 nan 0.000 0.216 151 P C 0.759 177.970 177.300 -0.149 0.000 1.150 151 P CA 1.322 64.257 63.100 -0.275 0.000 0.837 151 P CB 0.002 31.314 31.700 -0.647 0.000 0.786 152 E N -0.426 119.805 120.200 0.051 0.000 2.077 152 E HA -0.147 4.208 4.350 0.008 0.000 0.193 152 E C 2.124 178.823 176.600 0.165 0.000 0.989 152 E CA 1.185 57.637 56.400 0.086 0.000 0.800 152 E CB -0.555 29.268 29.700 0.204 0.000 0.746 152 E HN 0.135 nan 8.360 nan 0.000 0.452 153 A N 1.507 124.451 122.820 0.205 0.000 1.858 153 A HA -0.220 4.104 4.320 0.008 0.000 0.216 153 A C 2.072 179.809 177.584 0.254 0.000 1.190 153 A CA 1.427 53.621 52.037 0.262 0.000 0.617 153 A CB -0.472 18.666 19.000 0.231 0.000 0.827 153 A HN 0.072 nan 8.150 nan 0.000 0.443 154 R N -2.086 118.491 120.500 0.129 0.000 2.096 154 R HA -0.227 4.117 4.340 0.008 0.000 0.240 154 R C 2.184 178.576 176.300 0.153 0.000 1.139 154 R CA 2.096 58.214 56.100 0.029 0.000 0.952 154 R CB -0.632 29.474 30.300 -0.323 0.000 0.854 154 R HN 0.749 nan 8.270 nan 0.000 0.436 155 Y N 0.103 120.340 120.300 -0.106 0.000 2.097 155 Y HA -0.316 4.239 4.550 0.007 0.000 0.282 155 Y C 1.852 177.679 175.900 -0.123 0.000 1.152 155 Y CA 1.692 59.677 58.100 -0.193 0.000 1.136 155 Y CB -0.393 37.843 38.460 -0.372 0.000 0.975 155 Y HN 0.033 nan 8.280 nan 0.000 0.498 156 Y N -0.026 120.360 120.300 0.142 0.000 2.220 156 Y HA -0.169 4.385 4.550 0.007 0.000 0.291 156 Y C 2.413 178.293 175.900 -0.033 0.000 1.129 156 Y CA 1.382 59.493 58.100 0.019 0.000 1.161 156 Y CB -0.854 37.690 38.460 0.140 0.000 0.997 156 Y HN 0.138 nan 8.280 nan 0.000 0.522 157 L N -0.334 121.040 121.223 0.252 0.000 2.131 157 L HA -0.229 4.116 4.340 0.008 0.000 0.210 157 L C 2.671 179.635 176.870 0.156 0.000 1.092 157 L CA 1.406 56.395 54.840 0.249 0.000 0.759 157 L CB -0.400 41.900 42.059 0.402 0.000 0.903 157 L HN 0.149 nan 8.230 nan 0.000 0.435 158 R N 0.028 120.582 120.500 0.090 0.000 2.075 158 R HA -0.181 4.163 4.340 0.008 0.000 0.232 158 R C 2.226 178.362 176.300 -0.273 0.000 1.126 158 R CA 1.493 57.470 56.100 -0.204 0.000 0.963 158 R CB -0.083 30.087 30.300 -0.215 0.000 0.858 158 R HN 0.427 nan 8.270 nan 0.000 0.435 159 Q N 0.090 119.671 119.800 -0.366 0.000 2.119 159 Q HA -0.102 4.243 4.340 0.008 0.000 0.201 159 Q C 2.202 177.981 176.000 -0.370 0.000 0.972 159 Q CA 1.479 56.893 55.803 -0.649 0.000 0.847 159 Q CB -0.025 28.183 28.738 -0.884 0.000 0.903 159 Q HN 0.408 nan 8.270 nan 0.000 0.433 160 I N -0.042 120.423 120.570 -0.175 0.000 2.179 160 I HA -0.278 3.897 4.170 0.008 0.000 0.242 160 I C 2.183 178.247 176.117 -0.089 0.000 1.088 160 I CA 0.954 62.202 61.300 -0.087 0.000 1.357 160 I CB -0.258 37.717 38.000 -0.042 0.000 1.051 160 I HN 0.028 nan 8.210 nan 0.000 0.409 161 V N 0.848 120.700 119.914 -0.104 0.000 2.343 161 V HA -0.263 3.861 4.120 0.008 0.000 0.247 161 V C 2.356 178.382 176.094 -0.114 0.000 1.051 161 V CA 1.645 63.873 62.300 -0.120 0.000 1.036 161 V CB -0.472 31.254 31.823 -0.161 0.000 0.654 161 V HN 0.357 nan 8.190 nan 0.000 0.451 162 L N 0.222 121.389 121.223 -0.094 0.000 2.017 162 L HA -0.084 4.260 4.340 0.008 0.000 0.208 162 L C 2.706 179.594 176.870 0.029 0.000 1.073 162 L CA 1.814 56.661 54.840 0.013 0.000 0.745 162 L CB -1.256 40.883 42.059 0.133 0.000 0.894 162 L HN 0.461 nan 8.230 nan 0.000 0.432 163 G N -0.953 107.897 108.800 0.082 0.000 2.476 163 G HA2 -0.351 3.613 3.960 0.008 0.000 0.218 163 G HA3 -0.351 3.613 3.960 0.008 0.000 0.218 163 G C 1.769 176.671 174.900 0.004 0.000 1.164 163 G CA 1.066 46.209 45.100 0.072 0.000 0.768 163 G HN 0.474 nan 8.290 nan 0.000 0.560 164 C N 0.004 119.272 119.300 -0.054 0.000 2.450 164 C HA 0.075 4.540 4.460 0.008 0.000 0.279 164 C C 2.914 177.767 174.990 -0.228 0.000 1.335 164 C CA 1.151 60.081 59.018 -0.147 0.000 1.749 164 C CB -0.963 26.633 27.740 -0.240 0.000 1.963 164 C HN 0.570 nan 8.230 nan 0.000 0.501 165 Q N -1.020 118.682 119.800 -0.162 0.000 2.061 165 Q HA -0.257 4.088 4.340 0.008 0.000 0.204 165 Q C 1.992 177.956 176.000 -0.061 0.000 0.984 165 Q CA 2.379 58.113 55.803 -0.115 0.000 0.846 165 Q CB -0.484 28.213 28.738 -0.069 0.000 0.902 165 Q HN 0.883 nan 8.270 nan 0.000 0.421 166 Y N 1.348 121.520 120.300 -0.213 0.000 2.081 166 Y HA -0.286 4.268 4.550 0.007 0.000 0.280 166 Y C 1.810 177.673 175.900 -0.062 0.000 1.163 166 Y CA 1.619 59.587 58.100 -0.220 0.000 1.135 166 Y CB -0.385 37.707 38.460 -0.612 0.000 0.970 166 Y HN 0.024 nan 8.280 nan 0.000 0.498 167 L N -0.705 120.464 121.223 -0.090 0.000 1.970 167 L HA -0.326 4.018 4.340 0.008 0.000 0.212 167 L C 2.581 179.503 176.870 0.085 0.000 1.071 167 L CA 2.109 56.947 54.840 -0.002 0.000 0.751 167 L CB -1.047 41.167 42.059 0.258 0.000 0.889 167 L HN 0.395 nan 8.230 nan 0.000 0.432 168 H N -0.238 118.807 119.070 -0.041 0.000 2.387 168 H HA -0.161 4.399 4.556 0.007 0.000 0.299 168 H C 2.416 177.596 175.328 -0.245 0.000 1.090 168 H CA 1.273 57.256 56.048 -0.108 0.000 1.332 168 H CB 0.089 29.718 29.762 -0.222 0.000 1.386 168 H HN 0.362 nan 8.280 nan 0.000 0.516 169 R N 0.880 121.327 120.500 -0.088 0.000 2.235 169 R HA -0.011 4.334 4.340 0.008 0.000 0.213 169 R C 0.935 177.158 176.300 -0.129 0.000 1.059 169 R CA 1.105 57.128 56.100 -0.127 0.000 0.997 169 R CB -0.019 30.225 30.300 -0.094 0.000 0.884 169 R HN 0.250 nan 8.270 nan 0.000 0.462 170 N N 1.140 119.732 118.700 -0.179 0.000 2.268 170 N HA 0.093 4.838 4.740 0.008 0.000 0.204 170 N C -0.481 175.003 175.510 -0.044 0.000 1.124 170 N CA -0.024 52.929 53.050 -0.162 0.000 0.838 170 N CB 0.392 38.683 38.487 -0.327 0.000 0.994 170 N HN 0.192 nan 8.380 nan 0.000 0.489 171 R N -0.408 120.125 120.500 0.055 0.000 3.656 171 R HA -0.111 4.233 4.340 0.008 0.000 0.297 171 R C -0.973 175.431 176.300 0.174 0.000 1.166 171 R CA 0.208 56.444 56.100 0.226 0.000 0.799 171 R CB -1.996 28.383 30.300 0.130 0.000 1.285 171 R HN -0.055 nan 8.270 nan 0.000 0.477 172 V N 1.882 121.909 119.914 0.187 0.000 2.398 172 V HA 0.450 4.575 4.120 0.008 0.000 0.286 172 V C 0.586 176.822 176.094 0.237 0.000 1.026 172 V CA -0.535 61.849 62.300 0.139 0.000 0.868 172 V CB 1.731 33.622 31.823 0.114 0.000 0.982 172 V HN 0.138 nan 8.190 nan 0.000 0.443 173 I N 4.252 124.872 120.570 0.083 0.000 2.336 173 I HA 0.354 4.528 4.170 0.008 0.000 0.292 173 I C 1.305 177.530 176.117 0.181 0.000 0.991 173 I CA -0.537 60.830 61.300 0.112 0.000 1.227 173 I CB 1.183 39.110 38.000 -0.120 0.000 1.366 173 I HN 0.706 nan 8.210 nan 0.000 0.466 174 H N 7.246 126.424 119.070 0.180 0.000 2.307 174 H HA 0.030 4.591 4.556 0.008 0.000 0.303 174 H C 0.888 176.232 175.328 0.027 0.000 1.073 174 H CA 1.698 57.798 56.048 0.088 0.000 1.338 174 H CB 0.449 30.218 29.762 0.013 0.000 1.389 174 H HN 0.620 nan 8.280 nan 0.000 0.503 175 R N -0.401 120.229 120.500 0.216 0.000 3.892 175 R HA -0.174 4.171 4.340 0.008 0.000 0.441 175 R C -0.589 175.777 176.300 0.110 0.000 1.052 175 R CA 1.080 57.241 56.100 0.102 0.000 1.190 175 R CB -1.641 28.668 30.300 0.014 0.000 1.808 175 R HN 0.368 nan 8.270 nan 0.000 0.538 176 D N 0.188 120.771 120.400 0.305 0.000 3.118 176 D HA 0.198 4.842 4.640 0.008 0.000 0.352 176 D C -0.543 175.890 176.300 0.221 0.000 1.498 176 D CA -0.206 53.920 54.000 0.211 0.000 0.759 176 D CB 0.311 41.161 40.800 0.084 0.000 1.251 176 D HN 0.108 nan 8.370 nan 0.000 0.504 177 L N 1.955 123.240 121.223 0.104 0.000 2.477 177 L HA 0.232 4.576 4.340 0.008 0.000 0.272 177 L C 0.729 177.645 176.870 0.076 0.000 1.157 177 L CA 0.611 55.379 54.840 -0.121 0.000 0.889 177 L CB 0.220 42.204 42.059 -0.125 0.000 1.158 177 L HN 0.146 nan 8.230 nan 0.000 0.473 178 K N 1.619 122.025 120.400 0.010 0.000 2.571 178 K HA 0.308 4.633 4.320 0.008 0.000 0.289 178 K C -0.070 176.520 176.600 -0.017 0.000 1.028 178 K CA -1.045 55.304 56.287 0.104 0.000 0.895 178 K CB 0.865 33.297 32.500 -0.113 0.000 1.534 178 K HN -0.011 nan 8.250 nan 0.000 0.421 179 L N 1.354 122.583 121.223 0.011 0.000 2.013 179 L HA -0.086 4.258 4.340 0.008 0.000 0.212 179 L C 2.392 179.138 176.870 -0.206 0.000 1.073 179 L CA 2.731 57.513 54.840 -0.096 0.000 0.753 179 L CB -1.379 40.625 42.059 -0.091 0.000 0.890 179 L HN 1.070 nan 8.230 nan 0.000 0.432 180 G N -1.232 107.443 108.800 -0.208 0.000 2.470 180 G HA2 -0.244 3.721 3.960 0.008 0.000 0.220 180 G HA3 -0.244 3.721 3.960 0.008 0.000 0.220 180 G C 1.349 175.960 174.900 -0.482 0.000 1.121 180 G CA 0.565 45.494 45.100 -0.284 0.000 0.766 180 G HN 0.402 nan 8.290 nan 0.000 0.553 181 N N -0.156 118.320 118.700 -0.374 0.000 2.280 181 N HA 0.157 4.902 4.740 0.008 0.000 0.192 181 N C 0.056 175.342 175.510 -0.372 0.000 1.109 181 N CA 0.061 52.908 53.050 -0.338 0.000 0.855 181 N CB 0.488 38.911 38.487 -0.106 0.000 0.974 181 N HN 0.221 nan 8.380 nan 0.000 0.482 182 L N 1.260 122.220 121.223 -0.437 0.000 2.335 182 L HA 0.416 4.761 4.340 0.008 0.000 0.268 182 L C -0.568 176.147 176.870 -0.257 0.000 1.037 182 L CA -0.559 54.145 54.840 -0.226 0.000 0.895 182 L CB 0.020 41.981 42.059 -0.162 0.000 1.266 182 L HN -0.175 nan 8.230 nan 0.000 0.439 183 F N 2.712 122.682 119.950 0.034 0.000 2.380 183 F HA 0.478 5.010 4.527 0.008 0.000 0.325 183 F C 0.331 176.179 175.800 0.079 0.000 1.136 183 F CA -0.378 57.655 58.000 0.054 0.000 1.171 183 F CB 0.862 39.910 39.000 0.081 0.000 1.230 183 F HN 0.162 nan 8.300 nan 0.000 0.554 184 L N 2.142 123.527 121.223 0.270 0.000 2.381 184 L HA 0.377 4.721 4.340 0.008 0.000 0.274 184 L C -0.134 176.859 176.870 0.205 0.000 0.988 184 L CA -0.792 54.179 54.840 0.220 0.000 0.824 184 L CB 1.687 43.846 42.059 0.167 0.000 1.263 184 L HN 0.754 nan 8.230 nan 0.000 0.410 185 N N 1.356 120.172 118.700 0.193 0.000 2.374 185 N HA 0.153 4.898 4.740 0.008 0.000 0.284 185 N C 0.323 175.908 175.510 0.125 0.000 1.280 185 N CA -0.801 52.335 53.050 0.143 0.000 0.963 185 N CB 0.949 39.513 38.487 0.128 0.000 1.141 185 N HN 0.559 nan 8.380 nan 0.000 0.565 186 E N -0.491 119.763 120.200 0.091 0.000 2.160 186 E HA -0.167 4.187 4.350 0.008 0.000 0.195 186 E C 0.054 176.705 176.600 0.085 0.000 0.991 186 E CA 1.161 57.606 56.400 0.074 0.000 0.810 186 E CB -0.136 29.592 29.700 0.048 0.000 0.742 186 E HN 0.527 nan 8.360 nan 0.000 0.466 187 D N 0.167 120.629 120.400 0.103 0.000 2.370 187 D HA 0.064 4.708 4.640 0.008 0.000 0.230 187 D C 0.004 176.406 176.300 0.170 0.000 1.143 187 D CA -0.018 54.051 54.000 0.114 0.000 0.834 187 D CB 0.433 41.298 40.800 0.108 0.000 0.944 187 D HN -0.029 nan 8.370 nan 0.000 0.504 188 L N 0.779 122.119 121.223 0.196 0.000 3.737 188 L HA -0.256 4.089 4.340 0.008 0.000 0.418 188 L C 0.078 177.210 176.870 0.437 0.000 1.216 188 L CA 0.738 55.758 54.840 0.300 0.000 0.915 188 L CB -1.883 40.324 42.059 0.247 0.000 1.834 188 L HN 0.137 nan 8.230 nan 0.000 0.943 189 E N -1.109 119.292 120.200 0.334 0.000 2.249 189 E HA 0.507 4.861 4.350 0.008 0.000 0.280 189 E C 0.046 176.837 176.600 0.318 0.000 1.016 189 E CA -0.905 55.693 56.400 0.330 0.000 0.830 189 E CB 1.728 31.592 29.700 0.274 0.000 1.081 189 E HN 0.043 nan 8.360 nan 0.000 0.395 190 V N 3.522 123.613 119.914 0.295 0.000 2.555 190 V HA 0.074 4.198 4.120 0.008 0.000 0.286 190 V C -0.100 176.176 176.094 0.302 0.000 1.044 190 V CA 0.162 62.603 62.300 0.235 0.000 1.026 190 V CB 0.691 32.577 31.823 0.105 0.000 0.981 190 V HN 0.583 nan 8.190 nan 0.000 0.480 191 K N 4.759 125.333 120.400 0.290 0.000 2.535 191 K HA 0.538 4.862 4.320 0.008 0.000 0.253 191 K C -0.730 176.075 176.600 0.341 0.000 0.953 191 K CA -0.254 56.227 56.287 0.323 0.000 0.863 191 K CB 1.503 34.187 32.500 0.307 0.000 1.111 191 K HN 0.534 nan 8.250 nan 0.000 0.431 192 I N 2.601 123.335 120.570 0.275 0.000 2.598 192 I HA 0.182 4.356 4.170 0.008 0.000 0.284 192 I C 0.971 177.255 176.117 0.278 0.000 1.140 192 I CA 0.504 61.912 61.300 0.180 0.000 1.420 192 I CB 0.600 38.660 38.000 0.101 0.000 1.387 192 I HN 0.689 nan 8.210 nan 0.000 0.553 193 G N 3.314 112.266 108.800 0.253 0.000 3.086 193 G HA2 0.323 4.288 3.960 0.008 0.000 0.282 193 G HA3 0.323 4.288 3.960 0.008 0.000 0.282 193 G C -0.862 174.092 174.900 0.091 0.000 1.343 193 G CA -0.428 44.848 45.100 0.294 0.000 0.895 193 G HN 0.557 nan 8.290 nan 0.000 0.557 194 D N -1.263 119.245 120.400 0.180 0.000 3.400 194 D HA -0.166 4.479 4.640 0.008 0.000 0.226 194 D C -0.199 175.940 176.300 -0.268 0.000 1.152 194 D CA 0.391 54.433 54.000 0.070 0.000 1.008 194 D CB -0.765 40.104 40.800 0.116 0.000 0.866 194 D HN 0.250 nan 8.370 nan 0.000 0.402 195 F N 0.195 120.094 119.950 -0.084 0.000 2.777 195 F HA 0.302 4.833 4.527 0.008 0.000 0.291 195 F C 2.198 177.898 175.800 -0.167 0.000 1.187 195 F CA 0.188 58.045 58.000 -0.238 0.000 1.406 195 F CB 0.511 39.385 39.000 -0.210 0.000 0.982 195 F HN 0.344 nan 8.300 nan 0.000 0.509 196 G N -0.207 108.565 108.800 -0.046 0.000 2.484 196 G HA2 -0.082 3.883 3.960 0.008 0.000 0.218 196 G HA3 -0.082 3.883 3.960 0.008 0.000 0.218 196 G C 1.304 176.154 174.900 -0.082 0.000 1.130 196 G CA 0.434 45.510 45.100 -0.042 0.000 0.784 196 G HN 0.421 nan 8.290 nan 0.000 0.543 197 L N 0.240 121.381 121.223 -0.136 0.000 2.766 197 L HA 0.412 4.756 4.340 0.008 0.000 0.242 197 L C 1.392 178.198 176.870 -0.108 0.000 1.136 197 L CA -0.501 54.271 54.840 -0.114 0.000 0.933 197 L CB 0.293 42.287 42.059 -0.109 0.000 1.241 197 L HN 0.155 nan 8.230 nan 0.000 0.522 198 A N 0.308 123.056 122.820 -0.119 0.000 2.425 198 A HA 0.439 4.763 4.320 0.008 0.000 0.242 198 A C 0.202 177.775 177.584 -0.019 0.000 1.077 198 A CA 0.460 52.471 52.037 -0.044 0.000 0.781 198 A CB 0.559 19.623 19.000 0.106 0.000 1.020 198 A HN 0.111 nan 8.150 nan 0.000 0.494 199 T N 0.998 115.539 114.554 -0.021 0.000 2.916 199 T HA 0.471 4.826 4.350 0.008 0.000 0.305 199 T C -1.000 173.656 174.700 -0.072 0.000 1.119 199 T CA -0.827 61.241 62.100 -0.053 0.000 1.008 199 T CB 0.793 69.614 68.868 -0.078 0.000 1.129 199 T HN 0.548 nan 8.240 nan 0.000 0.480 200 K N 2.775 123.128 120.400 -0.078 0.000 2.172 200 K HA 0.451 4.775 4.320 0.008 0.000 0.276 200 K C -0.542 175.974 176.600 -0.139 0.000 1.013 200 K CA -0.471 55.767 56.287 -0.082 0.000 0.913 200 K CB 1.671 34.137 32.500 -0.056 0.000 1.055 200 K HN 0.463 nan 8.250 nan 0.000 0.461 201 V N 4.513 124.326 119.914 -0.169 0.000 2.408 201 V HA 0.041 4.166 4.120 0.008 0.000 0.267 201 V C 1.257 177.273 176.094 -0.129 0.000 1.047 201 V CA -0.026 62.131 62.300 -0.238 0.000 0.937 201 V CB 0.795 32.429 31.823 -0.315 0.000 0.999 201 V HN 0.651 nan 8.190 nan 0.000 0.472 202 E N 4.105 124.220 120.200 -0.142 0.000 2.400 202 E HA 0.101 4.456 4.350 0.008 0.000 0.195 202 E C -0.283 176.397 176.600 0.134 0.000 1.012 202 E CA 0.541 56.950 56.400 0.015 0.000 0.875 202 E CB 0.506 30.262 29.700 0.094 0.000 0.859 202 E HN 0.855 nan 8.360 nan 0.000 0.498 203 Y N -1.989 118.296 120.300 -0.025 0.000 2.609 203 Y HA 0.524 5.079 4.550 0.008 0.000 0.336 203 Y C -0.956 174.943 175.900 -0.002 0.000 1.129 203 Y CA -1.742 56.350 58.100 -0.013 0.000 1.040 203 Y CB 0.545 38.993 38.460 -0.021 0.000 1.310 203 Y HN -0.374 nan 8.280 nan 0.000 0.460 204 D N 1.105 121.601 120.400 0.161 0.000 2.425 204 D HA 0.409 5.054 4.640 0.008 0.000 0.247 204 D C 1.105 177.453 176.300 0.081 0.000 1.147 204 D CA 2.308 56.359 54.000 0.085 0.000 0.879 204 D CB 0.866 41.719 40.800 0.088 0.000 1.179 204 D HN 1.131 nan 8.370 nan 0.000 0.456 205 G N 2.955 111.757 108.800 0.002 0.000 2.162 205 G HA2 -0.325 3.640 3.960 0.008 0.000 0.260 205 G HA3 -0.325 3.640 3.960 0.008 0.000 0.260 205 G C 0.369 175.190 174.900 -0.131 0.000 0.976 205 G CA 0.300 45.391 45.100 -0.016 0.000 0.655 205 G HN 0.649 nan 8.290 nan 0.000 0.533 206 E N 0.813 120.756 120.200 -0.429 0.000 2.417 206 E HA 0.232 4.587 4.350 0.008 0.000 0.261 206 E C 0.184 176.540 176.600 -0.406 0.000 1.000 206 E CA -0.264 55.699 56.400 -0.729 0.000 0.919 206 E CB 0.270 29.172 29.700 -1.329 0.000 0.955 206 E HN 0.181 nan 8.360 nan 0.000 0.455 207 R N 4.314 124.647 120.500 -0.277 0.000 2.246 207 R HA 0.239 4.584 4.340 0.008 0.000 0.332 207 R C -0.428 175.679 176.300 -0.321 0.000 0.974 207 R CA -0.837 55.105 56.100 -0.263 0.000 0.837 207 R CB 0.926 31.132 30.300 -0.156 0.000 1.145 207 R HN 0.363 nan 8.270 nan 0.000 0.467 208 K N 2.804 122.910 120.400 -0.491 0.000 2.412 208 K HA 0.056 4.381 4.320 0.008 0.000 0.281 208 K C 0.923 177.219 176.600 -0.507 0.000 1.027 208 K CA 0.012 55.971 56.287 -0.548 0.000 0.989 208 K CB 0.987 33.030 32.500 -0.761 0.000 0.935 208 K HN 0.303 nan 8.250 nan 0.000 0.475 209 K N 0.751 121.002 120.400 -0.249 0.000 2.354 209 K HA 0.140 4.464 4.320 0.008 0.000 0.194 209 K C 0.195 176.773 176.600 -0.037 0.000 1.038 209 K CA 0.076 56.292 56.287 -0.118 0.000 1.052 209 K CB 0.750 33.204 32.500 -0.077 0.000 0.861 209 K HN 0.201 nan 8.250 nan 0.000 0.535 210 V N 1.480 121.382 119.914 -0.019 0.000 2.888 210 V HA 0.412 4.537 4.120 0.008 0.000 0.309 210 V C -1.308 174.847 176.094 0.102 0.000 1.114 210 V CA -0.882 61.438 62.300 0.033 0.000 0.940 210 V CB 2.929 34.751 31.823 -0.002 0.000 1.021 210 V HN 0.044 nan 8.190 nan 0.000 0.426 211 L N 4.539 125.805 121.223 0.072 0.000 2.504 211 L HA 0.539 4.884 4.340 0.008 0.000 0.265 211 L C -0.870 175.998 176.870 -0.003 0.000 0.975 211 L CA -0.215 54.647 54.840 0.037 0.000 0.864 211 L CB 1.207 43.246 42.059 -0.034 0.000 1.212 211 L HN 0.823 nan 8.230 nan 0.000 0.416 212 C N 5.401 124.709 119.300 0.015 0.000 2.281 212 C HA 0.884 5.349 4.460 0.008 0.000 0.336 212 C C 0.750 175.725 174.990 -0.025 0.000 1.217 212 C CA 0.852 59.883 59.018 0.023 0.000 1.730 212 C CB -1.126 26.670 27.740 0.093 0.000 2.338 212 C HN 1.087 nan 8.230 nan 0.000 0.521 213 G N 4.375 113.153 108.800 -0.037 0.000 2.357 213 G HA2 0.177 4.141 3.960 0.008 0.000 0.643 213 G HA3 0.177 4.141 3.960 0.008 0.000 0.643 213 G C -0.706 174.155 174.900 -0.065 0.000 1.358 213 G CA -0.443 44.621 45.100 -0.061 0.000 0.986 213 G HN 0.629 nan 8.290 nan 0.000 0.620 214 T N 3.184 117.702 114.554 -0.061 0.000 3.150 214 T HA 0.585 4.940 4.350 0.008 0.000 0.383 214 T C -2.119 172.554 174.700 -0.046 0.000 1.313 214 T CA -0.469 61.603 62.100 -0.048 0.000 1.235 214 T CB 1.333 70.199 68.868 -0.004 0.000 1.088 214 T HN 0.528 nan 8.240 nan 0.000 0.556 215 P HA 0.193 nan 4.420 nan 0.000 0.271 215 P C 1.069 178.346 177.300 -0.039 0.000 1.233 215 P CA -0.448 62.623 63.100 -0.049 0.000 0.789 215 P CB 0.827 32.502 31.700 -0.041 0.000 0.951 216 N N 0.028 118.667 118.700 -0.101 0.000 2.124 216 N HA -0.100 4.644 4.740 0.008 0.000 0.188 216 N C -0.101 175.320 175.510 -0.148 0.000 1.045 216 N CA 0.927 53.842 53.050 -0.225 0.000 0.846 216 N CB -0.084 38.108 38.487 -0.492 0.000 1.020 216 N HN 0.329 nan 8.380 nan 0.000 0.432 217 Y N 1.563 121.914 120.300 0.084 0.000 2.736 217 Y HA 0.356 4.912 4.550 0.009 0.000 0.339 217 Y C 0.101 176.144 175.900 0.238 0.000 1.301 217 Y CA -0.474 57.727 58.100 0.167 0.000 1.676 217 Y CB -0.357 38.168 38.460 0.108 0.000 1.725 217 Y HN 0.108 nan 8.280 nan 0.000 0.466 218 I N 1.799 122.506 120.570 0.227 0.000 2.371 218 I HA 0.560 4.735 4.170 0.008 0.000 0.290 218 I C 0.260 176.181 176.117 -0.326 0.000 1.028 218 I CA -0.451 60.822 61.300 -0.045 0.000 1.345 218 I CB 0.542 38.451 38.000 -0.151 0.000 1.407 218 I HN 0.456 nan 8.210 nan 0.000 0.501 219 A N 9.172 131.636 122.820 -0.592 0.000 2.351 219 A HA 0.441 4.765 4.320 0.008 0.000 0.257 219 A C -1.705 175.342 177.584 -0.895 0.000 1.087 219 A CA -1.219 50.083 52.037 -1.226 0.000 0.798 219 A CB -0.154 18.355 19.000 -0.818 0.000 1.033 219 A HN 0.692 nan 8.150 nan 0.000 0.488 220 P HA -0.205 nan 4.420 nan 0.000 0.216 220 P C 1.112 178.178 177.300 -0.389 0.000 1.150 220 P CA 1.614 64.357 63.100 -0.595 0.000 0.837 220 P CB 0.015 31.397 31.700 -0.529 0.000 0.786 221 E N 0.233 120.223 120.200 -0.350 0.000 2.204 221 E HA -0.085 4.269 4.350 0.008 0.000 0.195 221 E C 1.831 178.310 176.600 -0.202 0.000 0.990 221 E CA 1.075 57.350 56.400 -0.210 0.000 0.821 221 E CB -1.359 28.263 29.700 -0.129 0.000 0.750 221 E HN 0.107 nan 8.360 nan 0.000 0.477 222 V N 1.969 121.690 119.914 -0.321 0.000 2.255 222 V HA -0.216 3.909 4.120 0.008 0.000 0.243 222 V C 2.739 178.659 176.094 -0.291 0.000 1.038 222 V CA 1.442 63.532 62.300 -0.350 0.000 1.008 222 V CB -0.621 30.901 31.823 -0.500 0.000 0.645 222 V HN 0.161 nan 8.190 nan 0.000 0.449 223 L N 1.115 122.128 121.223 -0.351 0.000 2.081 223 L HA -0.193 4.152 4.340 0.008 0.000 0.212 223 L C 2.475 179.211 176.870 -0.223 0.000 1.080 223 L CA 2.013 56.648 54.840 -0.341 0.000 0.754 223 L CB -0.650 41.183 42.059 -0.375 0.000 0.893 223 L HN 0.557 nan 8.230 nan 0.000 0.433 224 S N -1.564 114.025 115.700 -0.186 0.000 2.528 224 S HA 0.004 4.479 4.470 0.008 0.000 0.219 224 S C 0.796 175.338 174.600 -0.098 0.000 0.985 224 S CA -0.182 57.943 58.200 -0.124 0.000 0.914 224 S CB -0.035 63.099 63.200 -0.110 0.000 0.776 224 S HN 0.356 nan 8.310 nan 0.000 0.526 225 K N 0.697 121.034 120.400 -0.105 0.000 3.125 225 K HA -0.154 4.171 4.320 0.008 0.000 0.268 225 K C 0.096 176.670 176.600 -0.043 0.000 1.078 225 K CA 0.842 57.090 56.287 -0.065 0.000 0.775 225 K CB -1.442 31.022 32.500 -0.060 0.000 1.253 225 K HN 0.451 nan 8.250 nan 0.000 0.486 226 K N 0.433 120.805 120.400 -0.046 0.000 2.374 226 K HA 0.119 4.443 4.320 0.008 0.000 0.196 226 K C 0.763 177.344 176.600 -0.032 0.000 1.023 226 K CA 0.563 56.826 56.287 -0.040 0.000 1.103 226 K CB 1.021 33.492 32.500 -0.048 0.000 0.848 226 K HN 0.525 nan 8.250 nan 0.000 0.528 227 G N 2.050 110.842 108.800 -0.012 0.000 2.640 227 G HA2 -0.086 3.879 3.960 0.008 0.000 0.686 227 G HA3 -0.086 3.879 3.960 0.008 0.000 0.686 227 G C -1.233 173.667 174.900 0.001 0.000 1.229 227 G CA -0.866 44.206 45.100 -0.048 0.000 0.796 227 G HN 0.524 nan 8.290 nan 0.000 0.654 228 H N -1.550 117.445 119.070 -0.126 0.000 3.014 228 H HA 0.917 5.477 4.556 0.007 0.000 0.337 228 H C -0.010 175.210 175.328 -0.180 0.000 1.320 228 H CA -0.105 55.860 56.048 -0.139 0.000 1.128 228 H CB 1.410 31.085 29.762 -0.145 0.000 1.862 228 H HN 1.409 nan 8.280 nan 0.000 0.536 229 S N -0.550 115.113 115.700 -0.062 0.000 3.497 229 S HA 0.224 4.699 4.470 0.008 0.000 0.319 229 S C -0.017 174.470 174.600 -0.190 0.000 1.195 229 S CA -0.406 57.636 58.200 -0.263 0.000 1.118 229 S CB -0.342 62.675 63.200 -0.306 0.000 1.495 229 S HN 0.409 nan 8.310 nan 0.000 0.655 230 F N 2.110 121.981 119.950 -0.133 0.000 2.192 230 F HA -0.042 4.489 4.527 0.007 0.000 0.301 230 F C 2.160 177.971 175.800 0.019 0.000 1.079 230 F CA 1.836 59.694 58.000 -0.236 0.000 1.303 230 F CB -0.668 38.091 39.000 -0.401 0.000 1.024 230 F HN 0.506 nan 8.300 nan 0.000 0.494 231 E N -0.094 120.237 120.200 0.217 0.000 2.265 231 E HA -0.132 4.222 4.350 0.008 0.000 0.196 231 E C 2.309 179.033 176.600 0.206 0.000 0.996 231 E CA 0.723 57.248 56.400 0.207 0.000 0.832 231 E CB -0.633 29.153 29.700 0.143 0.000 0.756 231 E HN 0.204 nan 8.360 nan 0.000 0.491 232 V N 1.542 121.549 119.914 0.155 0.000 2.392 232 V HA -0.271 3.854 4.120 0.008 0.000 0.249 232 V C 1.370 177.595 176.094 0.218 0.000 1.059 232 V CA 2.072 64.443 62.300 0.119 0.000 1.051 232 V CB -0.302 31.539 31.823 0.030 0.000 0.658 232 V HN 0.267 nan 8.190 nan 0.000 0.455 233 D N -0.633 119.928 120.400 0.268 0.000 2.194 233 D HA -0.069 4.576 4.640 0.008 0.000 0.204 233 D C 2.113 178.530 176.300 0.195 0.000 0.964 233 D CA 0.879 55.035 54.000 0.260 0.000 0.846 233 D CB -0.077 40.943 40.800 0.365 0.000 0.962 233 D HN 0.319 nan 8.370 nan 0.000 0.490 234 V N 1.063 121.111 119.914 0.224 0.000 2.427 234 V HA -0.181 3.944 4.120 0.008 0.000 0.248 234 V C 2.174 178.345 176.094 0.129 0.000 1.051 234 V CA 1.133 63.520 62.300 0.145 0.000 1.048 234 V CB -0.455 31.462 31.823 0.157 0.000 0.666 234 V HN 0.402 nan 8.190 nan 0.000 0.456 235 W N 1.181 122.492 121.300 0.019 0.000 2.335 235 W HA -0.232 4.431 4.660 0.005 0.000 0.311 235 W C 2.434 178.925 176.519 -0.047 0.000 1.213 235 W CA 2.161 59.495 57.345 -0.017 0.000 1.274 235 W CB -0.532 28.915 29.460 -0.021 0.000 1.148 235 W HN 0.327 nan 8.180 nan 0.000 0.498 236 S N 1.237 117.052 115.700 0.192 0.000 2.382 236 S HA -0.194 4.281 4.470 0.008 0.000 0.228 236 S C 1.823 176.317 174.600 -0.177 0.000 1.027 236 S CA 1.711 59.947 58.200 0.060 0.000 0.991 236 S CB -0.483 62.832 63.200 0.192 0.000 0.823 236 S HN 0.286 nan 8.310 nan 0.000 0.469 237 I N 1.333 121.835 120.570 -0.114 0.000 2.315 237 I HA -0.105 4.070 4.170 0.008 0.000 0.248 237 I C 2.656 178.638 176.117 -0.226 0.000 1.117 237 I CA 0.981 62.196 61.300 -0.141 0.000 1.404 237 I CB -0.767 37.195 38.000 -0.063 0.000 1.071 237 I HN 0.360 nan 8.210 nan 0.000 0.419 238 G N 0.118 108.750 108.800 -0.279 0.000 2.418 238 G HA2 -0.247 3.718 3.960 0.008 0.000 0.217 238 G HA3 -0.247 3.718 3.960 0.008 0.000 0.217 238 G C 1.708 176.330 174.900 -0.462 0.000 1.158 238 G CA 0.975 45.858 45.100 -0.361 0.000 0.771 238 G HN 0.397 nan 8.290 nan 0.000 0.545 239 C N 0.245 119.161 119.300 -0.640 0.000 2.429 239 C HA 0.051 4.516 4.460 0.008 0.000 0.277 239 C C 2.846 177.393 174.990 -0.738 0.000 1.262 239 C CA 0.483 59.045 59.018 -0.760 0.000 1.733 239 C CB -0.975 26.165 27.740 -1.000 0.000 2.010 239 C HN 0.479 nan 8.230 nan 0.000 0.483 240 I N 0.624 120.773 120.570 -0.701 0.000 2.226 240 I HA -0.290 3.885 4.170 0.008 0.000 0.245 240 I C 2.628 178.607 176.117 -0.230 0.000 1.100 240 I CA 1.785 62.821 61.300 -0.440 0.000 1.374 240 I CB -0.406 37.433 38.000 -0.270 0.000 1.057 240 I HN 0.413 nan 8.210 nan 0.000 0.413 241 M N -0.329 119.144 119.600 -0.212 0.000 2.132 241 M HA -0.276 4.209 4.480 0.008 0.000 0.263 241 M C 2.484 178.691 176.300 -0.155 0.000 1.065 241 M CA 1.850 57.049 55.300 -0.168 0.000 1.122 241 M CB -0.339 32.124 32.600 -0.228 0.000 1.365 241 M HN 0.198 nan 8.290 nan 0.000 0.411 242 Y N 1.256 121.378 120.300 -0.297 0.000 2.114 242 Y HA -0.269 4.284 4.550 0.005 0.000 0.282 242 Y C 2.174 177.967 175.900 -0.178 0.000 1.165 242 Y CA 2.628 60.574 58.100 -0.256 0.000 1.148 242 Y CB -0.862 37.403 38.460 -0.326 0.000 0.972 242 Y HN 0.296 nan 8.280 nan 0.000 0.504 243 T N 1.073 115.672 114.554 0.074 0.000 2.777 243 T HA -0.169 4.186 4.350 0.008 0.000 0.266 243 T C 2.073 176.794 174.700 0.035 0.000 1.040 243 T CA 1.676 63.814 62.100 0.064 0.000 1.141 243 T CB -0.528 68.316 68.868 -0.038 0.000 0.868 243 T HN 0.303 nan 8.240 nan 0.000 0.444 244 L N 0.175 121.396 121.223 -0.003 0.000 2.083 244 L HA -0.012 4.333 4.340 0.008 0.000 0.209 244 L C 2.375 179.271 176.870 0.043 0.000 1.083 244 L CA 1.132 56.000 54.840 0.046 0.000 0.752 244 L CB -0.437 41.656 42.059 0.056 0.000 0.899 244 L HN 0.266 nan 8.230 nan 0.000 0.433 245 L N -1.601 119.599 121.223 -0.039 0.000 2.202 245 L HA -0.054 4.290 4.340 0.008 0.000 0.205 245 L C 2.218 179.037 176.870 -0.086 0.000 1.083 245 L CA 0.320 55.120 54.840 -0.067 0.000 0.790 245 L CB 0.020 41.984 42.059 -0.159 0.000 0.942 245 L HN 0.010 nan 8.230 nan 0.000 0.452 246 V N -0.768 119.044 119.914 -0.171 0.000 2.825 246 V HA 0.174 4.298 4.120 0.008 0.000 0.246 246 V C 1.629 177.738 176.094 0.024 0.000 1.068 246 V CA 1.178 63.386 62.300 -0.154 0.000 1.088 246 V CB 0.022 31.565 31.823 -0.466 0.000 0.733 246 V HN 0.647 nan 8.190 nan 0.000 0.468 247 G N 1.335 110.185 108.800 0.083 0.000 2.157 247 G HA2 -0.248 3.717 3.960 0.008 0.000 0.248 247 G HA3 -0.248 3.717 3.960 0.008 0.000 0.248 247 G C 0.116 175.166 174.900 0.250 0.000 0.979 247 G CA 0.463 45.666 45.100 0.172 0.000 0.650 247 G HN 0.727 nan 8.290 nan 0.000 0.529 248 K N -1.025 119.509 120.400 0.224 0.000 2.551 248 K HA 0.701 5.026 4.320 0.008 0.000 0.269 248 K C -3.509 173.240 176.600 0.249 0.000 0.949 248 K CA -2.361 54.065 56.287 0.232 0.000 0.849 248 K CB 2.477 35.090 32.500 0.188 0.000 1.411 248 K HN -0.019 nan 8.250 nan 0.000 0.432 249 P HA 0.142 nan 4.420 nan 0.000 0.275 249 P C -2.015 175.188 177.300 -0.161 0.000 1.228 249 P CA -1.543 61.606 63.100 0.081 0.000 0.786 249 P CB 0.269 32.087 31.700 0.197 0.000 0.927 250 P HA -0.065 nan 4.420 nan 0.000 0.222 250 P C 0.124 176.884 177.300 -0.900 0.000 1.147 250 P CA 1.530 63.817 63.100 -1.355 0.000 0.790 250 P CB -0.065 30.438 31.700 -1.994 0.000 0.780 251 F N -0.563 119.298 119.950 -0.149 0.000 2.805 251 F HA 0.310 4.841 4.527 0.005 0.000 0.317 251 F C 0.884 176.685 175.800 0.002 0.000 1.146 251 F CA -0.870 57.117 58.000 -0.021 0.000 1.265 251 F CB -0.014 39.013 39.000 0.044 0.000 0.992 251 F HN -0.180 nan 8.300 nan 0.000 0.511 252 E N 2.033 122.291 120.200 0.098 0.000 2.376 252 E HA 0.289 4.644 4.350 0.008 0.000 0.266 252 E C 0.195 176.829 176.600 0.057 0.000 1.009 252 E CA 0.170 56.615 56.400 0.075 0.000 0.902 252 E CB 0.789 30.525 29.700 0.059 0.000 0.972 252 E HN 0.329 nan 8.360 nan 0.000 0.439 253 T N -0.262 114.312 114.554 0.033 0.000 2.696 253 T HA 0.241 4.596 4.350 0.008 0.000 0.291 253 T C 0.600 175.297 174.700 -0.005 0.000 1.095 253 T CA -0.275 61.835 62.100 0.016 0.000 1.026 253 T CB 1.089 69.964 68.868 0.012 0.000 1.390 253 T HN 0.296 nan 8.240 nan 0.000 0.513 254 S N -1.257 114.438 115.700 -0.008 0.000 2.593 254 S HA 0.268 4.743 4.470 0.008 0.000 0.217 254 S C 0.576 175.156 174.600 -0.034 0.000 0.966 254 S CA -0.532 57.659 58.200 -0.015 0.000 0.914 254 S CB -1.001 62.194 63.200 -0.007 0.000 0.776 254 S HN 0.908 nan 8.310 nan 0.000 0.523 255 C N 0.975 120.244 119.300 -0.052 0.000 2.535 255 C HA 0.605 5.070 4.460 0.008 0.000 0.319 255 C C 1.195 176.092 174.990 -0.156 0.000 1.171 255 C CA -0.979 57.989 59.018 -0.083 0.000 1.394 255 C CB 0.631 28.334 27.740 -0.061 0.000 1.990 255 C HN 0.464 nan 8.230 nan 0.000 0.466 256 L N 4.240 125.330 121.223 -0.221 0.000 2.017 256 L HA 0.028 4.372 4.340 0.008 0.000 0.208 256 L C 2.198 178.630 176.870 -0.731 0.000 1.073 256 L CA 2.055 56.626 54.840 -0.449 0.000 0.745 256 L CB -0.296 41.534 42.059 -0.382 0.000 0.894 256 L HN 0.760 nan 8.230 nan 0.000 0.432 257 K N -0.486 119.669 120.400 -0.409 0.000 2.211 257 K HA -0.150 4.175 4.320 0.008 0.000 0.203 257 K C 2.058 178.586 176.600 -0.120 0.000 1.050 257 K CA 0.961 57.115 56.287 -0.221 0.000 0.945 257 K CB -0.150 32.326 32.500 -0.039 0.000 0.732 257 K HN 0.254 nan 8.250 nan 0.000 0.451 258 E N -0.492 119.638 120.200 -0.117 0.000 2.106 258 E HA -0.094 4.261 4.350 0.008 0.000 0.192 258 E C 1.569 178.153 176.600 -0.027 0.000 0.984 258 E CA 1.515 57.889 56.400 -0.045 0.000 0.806 258 E CB -0.116 29.564 29.700 -0.032 0.000 0.750 258 E HN 0.199 nan 8.360 nan 0.000 0.458 259 T N -0.093 114.402 114.554 -0.100 0.000 2.674 259 T HA -0.153 4.202 4.350 0.008 0.000 0.265 259 T C 1.215 175.933 174.700 0.031 0.000 1.039 259 T CA 1.407 63.488 62.100 -0.030 0.000 1.150 259 T CB -0.482 68.330 68.868 -0.094 0.000 0.864 259 T HN 0.207 nan 8.240 nan 0.000 0.427 260 Y N 1.190 121.471 120.300 -0.032 0.000 2.241 260 Y HA -0.023 4.532 4.550 0.007 0.000 0.286 260 Y C 2.245 178.097 175.900 -0.080 0.000 1.166 260 Y CA -0.232 57.817 58.100 -0.085 0.000 1.203 260 Y CB -1.059 37.353 38.460 -0.080 0.000 0.977 260 Y HN 0.178 nan 8.280 nan 0.000 0.529 261 L N -0.437 120.852 121.223 0.109 0.000 2.056 261 L HA -0.202 4.143 4.340 0.008 0.000 0.207 261 L C 2.492 179.405 176.870 0.070 0.000 1.078 261 L CA 1.269 56.148 54.840 0.066 0.000 0.749 261 L CB -0.156 41.935 42.059 0.053 0.000 0.901 261 L HN 0.149 nan 8.230 nan 0.000 0.433 262 R N 0.161 120.725 120.500 0.107 0.000 2.083 262 R HA -0.177 4.168 4.340 0.008 0.000 0.237 262 R C 2.072 178.465 176.300 0.155 0.000 1.137 262 R CA 1.524 57.747 56.100 0.205 0.000 0.951 262 R CB -0.889 29.623 30.300 0.352 0.000 0.851 262 R HN 0.435 nan 8.270 nan 0.000 0.434 263 I N 1.024 121.523 120.570 -0.118 0.000 2.226 263 I HA -0.271 3.904 4.170 0.008 0.000 0.245 263 I C 2.727 178.729 176.117 -0.192 0.000 1.100 263 I CA 1.191 62.210 61.300 -0.468 0.000 1.374 263 I CB -0.329 37.340 38.000 -0.551 0.000 1.057 263 I HN 0.178 nan 8.210 nan 0.000 0.413 264 K N 1.632 121.968 120.400 -0.107 0.000 2.044 264 K HA -0.215 4.109 4.320 0.008 0.000 0.210 264 K C 1.777 178.379 176.600 0.004 0.000 1.049 264 K CA 1.635 57.883 56.287 -0.066 0.000 0.927 264 K CB 0.015 32.493 32.500 -0.037 0.000 0.713 264 K HN 0.244 nan 8.250 nan 0.000 0.443 265 K N 0.451 120.887 120.400 0.060 0.000 2.444 265 K HA -0.005 4.320 4.320 0.008 0.000 0.193 265 K C 0.100 176.803 176.600 0.172 0.000 1.024 265 K CA 0.101 56.448 56.287 0.099 0.000 1.077 265 K CB -0.130 32.429 32.500 0.098 0.000 0.833 265 K HN 0.327 nan 8.250 nan 0.000 0.517 266 N N 2.494 121.344 118.700 0.251 0.000 2.725 266 N HA -0.200 4.544 4.740 0.008 0.000 0.251 266 N C -0.976 174.838 175.510 0.506 0.000 1.031 266 N CA 0.390 53.720 53.050 0.465 0.000 0.720 266 N CB -0.626 38.080 38.487 0.365 0.000 0.930 266 N HN 0.378 nan 8.380 nan 0.000 0.543 267 E N 1.595 122.119 120.200 0.540 0.000 2.206 267 E HA 0.148 4.502 4.350 0.008 0.000 0.244 267 E C -0.814 175.958 176.600 0.286 0.000 1.055 267 E CA -0.617 55.974 56.400 0.318 0.000 0.970 267 E CB 0.145 29.981 29.700 0.226 0.000 1.256 267 E HN 0.414 nan 8.360 nan 0.000 0.456 268 Y N -0.199 120.062 120.300 -0.066 0.000 2.634 268 Y HA 0.718 5.273 4.550 0.008 0.000 0.340 268 Y C -0.797 175.016 175.900 -0.145 0.000 1.058 268 Y CA -1.443 56.454 58.100 -0.338 0.000 1.081 268 Y CB 1.056 38.970 38.460 -0.910 0.000 1.295 268 Y HN 0.064 nan 8.280 nan 0.000 0.487 269 S N 1.133 116.742 115.700 -0.152 0.000 2.564 269 S HA 0.755 5.230 4.470 0.008 0.000 0.274 269 S C -1.497 173.158 174.600 0.093 0.000 1.124 269 S CA -0.816 57.283 58.200 -0.167 0.000 0.869 269 S CB 1.355 64.500 63.200 -0.091 0.000 1.105 269 S HN 0.745 nan 8.310 nan 0.000 0.472 270 I N 2.619 123.194 120.570 0.008 0.000 2.330 270 I HA 0.379 4.553 4.170 0.008 0.000 0.289 270 I C -2.227 173.833 176.117 -0.095 0.000 1.001 270 I CA -2.242 59.056 61.300 -0.003 0.000 1.193 270 I CB 1.391 39.373 38.000 -0.031 0.000 1.345 270 I HN 0.516 nan 8.210 nan 0.000 0.461 271 P HA 0.092 nan 4.420 nan 0.000 0.267 271 P C 0.293 177.493 177.300 -0.167 0.000 1.200 271 P CA -0.262 62.773 63.100 -0.107 0.000 0.772 271 P CB 0.673 32.331 31.700 -0.070 0.000 0.855 272 K N 1.043 121.417 120.400 -0.044 0.000 2.209 272 K HA -0.180 4.144 4.320 0.008 0.000 0.204 272 K C 1.840 178.415 176.600 -0.040 0.000 1.048 272 K CA 1.219 57.484 56.287 -0.036 0.000 0.940 272 K CB -0.346 32.160 32.500 0.010 0.000 0.729 272 K HN 0.686 nan 8.250 nan 0.000 0.451 273 H N 0.279 119.324 119.070 -0.042 0.000 2.524 273 H HA 0.017 4.578 4.556 0.009 0.000 0.282 273 H C 0.598 175.899 175.328 -0.045 0.000 1.016 273 H CA 0.193 56.219 56.048 -0.037 0.000 1.270 273 H CB -0.175 29.567 29.762 -0.033 0.000 1.394 273 H HN -0.044 nan 8.280 nan 0.000 0.568 274 I N 3.498 123.757 120.570 -0.519 0.000 2.618 274 I HA -0.071 4.104 4.170 0.008 0.000 0.284 274 I C 0.349 176.369 176.117 -0.163 0.000 1.146 274 I CA -0.365 60.725 61.300 -0.350 0.000 1.425 274 I CB 0.152 37.913 38.000 -0.399 0.000 1.383 274 I HN 0.171 nan 8.210 nan 0.000 0.562 275 N N 9.029 127.675 118.700 -0.091 0.000 2.492 275 N HA 0.066 4.810 4.740 0.008 0.000 0.260 275 N C -1.540 173.941 175.510 -0.047 0.000 1.215 275 N CA -1.111 51.915 53.050 -0.039 0.000 0.923 275 N CB 0.440 38.931 38.487 0.007 0.000 1.092 275 N HN 0.317 nan 8.380 nan 0.000 0.448 276 P HA -0.118 nan 4.420 nan 0.000 0.216 276 P C 1.341 178.626 177.300 -0.024 0.000 1.150 276 P CA 0.754 63.835 63.100 -0.032 0.000 0.837 276 P CB 0.366 32.056 31.700 -0.018 0.000 0.786 277 V N 0.008 119.925 119.914 0.005 0.000 2.358 277 V HA -0.226 3.898 4.120 0.008 0.000 0.246 277 V C 2.470 178.566 176.094 0.003 0.000 1.047 277 V CA 2.168 64.488 62.300 0.034 0.000 1.035 277 V CB -1.680 30.192 31.823 0.082 0.000 0.658 277 V HN 0.107 nan 8.190 nan 0.000 0.452 278 A N 0.085 122.888 122.820 -0.028 0.000 1.873 278 A HA -0.080 4.245 4.320 0.008 0.000 0.215 278 A C 2.438 179.849 177.584 -0.288 0.000 1.186 278 A CA 1.982 53.827 52.037 -0.320 0.000 0.616 278 A CB -0.824 18.005 19.000 -0.284 0.000 0.823 278 A HN 0.550 nan 8.150 nan 0.000 0.442 279 A N -0.716 122.001 122.820 -0.173 0.000 1.908 279 A HA -0.131 4.194 4.320 0.008 0.000 0.218 279 A C 2.492 180.026 177.584 -0.083 0.000 1.181 279 A CA 2.266 54.225 52.037 -0.129 0.000 0.627 279 A CB -0.982 17.957 19.000 -0.103 0.000 0.818 279 A HN 0.592 nan 8.150 nan 0.000 0.445 280 S N -0.780 114.879 115.700 -0.069 0.000 2.368 280 S HA -0.150 4.324 4.470 0.008 0.000 0.225 280 S C 1.946 176.519 174.600 -0.046 0.000 1.030 280 S CA 1.601 59.779 58.200 -0.036 0.000 0.999 280 S CB -0.440 62.750 63.200 -0.018 0.000 0.844 280 S HN 0.541 nan 8.310 nan 0.000 0.459 281 L N 1.636 122.800 121.223 -0.098 0.000 2.056 281 L HA 0.136 4.480 4.340 0.008 0.000 0.207 281 L C 2.035 178.831 176.870 -0.123 0.000 1.078 281 L CA 1.603 56.379 54.840 -0.107 0.000 0.749 281 L CB -0.773 41.181 42.059 -0.174 0.000 0.901 281 L HN 0.415 nan 8.230 nan 0.000 0.433 282 I N -0.444 120.022 120.570 -0.174 0.000 2.151 282 I HA -0.399 3.776 4.170 0.008 0.000 0.243 282 I C 2.571 178.653 176.117 -0.059 0.000 1.080 282 I CA 1.802 63.017 61.300 -0.142 0.000 1.339 282 I CB -0.440 37.496 38.000 -0.107 0.000 1.039 282 I HN 0.426 nan 8.210 nan 0.000 0.409 283 Q N 0.463 120.277 119.800 0.024 0.000 2.124 283 Q HA -0.210 4.134 4.340 0.008 0.000 0.202 283 Q C 2.217 178.262 176.000 0.076 0.000 0.977 283 Q CA 1.297 57.166 55.803 0.111 0.000 0.850 283 Q CB -0.082 28.713 28.738 0.095 0.000 0.901 283 Q HN 0.496 nan 8.270 nan 0.000 0.429 284 K N 0.131 120.551 120.400 0.034 0.000 2.097 284 K HA -0.085 4.239 4.320 0.008 0.000 0.206 284 K C 1.998 178.626 176.600 0.047 0.000 1.049 284 K CA 1.187 57.501 56.287 0.044 0.000 0.933 284 K CB -0.032 32.488 32.500 0.032 0.000 0.717 284 K HN 0.251 nan 8.250 nan 0.000 0.442 285 M N 0.074 119.672 119.600 -0.004 0.000 2.236 285 M HA -0.059 4.426 4.480 0.008 0.000 0.266 285 M C 0.340 176.610 176.300 -0.050 0.000 1.070 285 M CA 0.737 56.024 55.300 -0.021 0.000 1.137 285 M CB 0.186 32.728 32.600 -0.096 0.000 1.378 285 M HN -0.018 nan 8.290 nan 0.000 0.426 286 L N 1.668 122.794 121.223 -0.160 0.000 2.719 286 L HA 0.243 4.587 4.340 0.008 0.000 0.236 286 L C -0.364 176.604 176.870 0.164 0.000 1.285 286 L CA 0.493 55.114 54.840 -0.364 0.000 1.222 286 L CB -0.511 41.111 42.059 -0.728 0.000 1.493 286 L HN 0.164 nan 8.230 nan 0.000 0.415 287 Q N -0.840 119.184 119.800 0.374 0.000 2.365 287 Q HA 0.344 4.688 4.340 0.008 0.000 0.269 287 Q C 0.854 177.069 176.000 0.358 0.000 1.061 287 Q CA -0.457 55.556 55.803 0.349 0.000 0.816 287 Q CB 2.158 31.024 28.738 0.213 0.000 1.325 287 Q HN 0.274 nan 8.270 nan 0.000 0.446 288 T N 0.159 114.857 114.554 0.241 0.000 2.708 288 T HA -0.151 4.204 4.350 0.008 0.000 0.266 288 T C 0.401 175.122 174.700 0.034 0.000 1.037 288 T CA 1.294 63.449 62.100 0.092 0.000 1.146 288 T CB -0.147 68.764 68.868 0.071 0.000 0.865 288 T HN 0.559 nan 8.240 nan 0.000 0.435 289 D N 2.214 122.653 120.400 0.064 0.000 2.363 289 D HA 0.102 4.747 4.640 0.008 0.000 0.263 289 D C -1.749 174.588 176.300 0.060 0.000 1.258 289 D CA -2.148 51.878 54.000 0.044 0.000 0.907 289 D CB 1.238 42.067 40.800 0.048 0.000 1.107 289 D HN 0.021 nan 8.370 nan 0.000 0.495 290 P HA -0.142 nan 4.420 nan 0.000 0.216 290 P C 1.212 178.555 177.300 0.072 0.000 1.150 290 P CA 1.515 64.648 63.100 0.056 0.000 0.837 290 P CB -0.087 31.628 31.700 0.025 0.000 0.786 291 T N -3.510 111.076 114.554 0.054 0.000 3.072 291 T HA 0.069 4.423 4.350 0.008 0.000 0.266 291 T C 1.689 176.424 174.700 0.058 0.000 1.127 291 T CA 0.939 63.071 62.100 0.053 0.000 1.107 291 T CB -0.853 68.037 68.868 0.038 0.000 0.910 291 T HN 0.009 nan 8.240 nan 0.000 0.513 292 A N 1.038 123.898 122.820 0.066 0.000 2.132 292 A HA 0.321 4.645 4.320 0.008 0.000 0.213 292 A C 1.419 179.051 177.584 0.080 0.000 1.154 292 A CA -0.360 51.718 52.037 0.069 0.000 0.753 292 A CB -0.202 18.841 19.000 0.072 0.000 0.826 292 A HN 0.511 nan 8.150 nan 0.000 0.469 293 R N 0.558 121.116 120.500 0.097 0.000 2.679 293 R HA 0.342 4.687 4.340 0.008 0.000 0.269 293 R C -2.478 173.872 176.300 0.084 0.000 1.076 293 R CA -1.659 54.503 56.100 0.103 0.000 1.160 293 R CB -0.225 30.157 30.300 0.136 0.000 1.054 293 R HN 0.126 nan 8.270 nan 0.000 0.507 294 P HA -0.011 nan 4.420 nan 0.000 0.270 294 P C -0.376 176.969 177.300 0.075 0.000 1.223 294 P CA -0.179 62.961 63.100 0.066 0.000 0.785 294 P CB 0.479 32.215 31.700 0.061 0.000 0.923 295 T N -1.503 113.088 114.554 0.061 0.000 2.874 295 T HA 0.220 4.575 4.350 0.008 0.000 0.281 295 T C 1.160 175.889 174.700 0.049 0.000 0.994 295 T CA -0.527 61.612 62.100 0.066 0.000 1.015 295 T CB 0.356 69.245 68.868 0.034 0.000 1.028 295 T HN 0.168 nan 8.240 nan 0.000 0.523 296 I N 1.319 121.920 120.570 0.052 0.000 2.454 296 I HA -0.098 4.076 4.170 0.008 0.000 0.254 296 I C 2.053 178.146 176.117 -0.041 0.000 1.156 296 I CA 1.439 62.727 61.300 -0.019 0.000 1.433 296 I CB -0.683 37.239 38.000 -0.130 0.000 1.082 296 I HN 0.734 nan 8.210 nan 0.000 0.432 297 N N -0.264 118.419 118.700 -0.028 0.000 2.331 297 N HA -0.130 4.615 4.740 0.008 0.000 0.180 297 N C 1.499 176.995 175.510 -0.023 0.000 1.019 297 N CA 0.735 53.764 53.050 -0.035 0.000 0.881 297 N CB 0.026 38.493 38.487 -0.033 0.000 0.972 297 N HN 0.469 nan 8.380 nan 0.000 0.435 298 E N 0.418 120.616 120.200 -0.003 0.000 2.152 298 E HA -0.115 4.239 4.350 0.008 0.000 0.192 298 E C 1.485 178.100 176.600 0.025 0.000 0.983 298 E CA 0.451 56.860 56.400 0.015 0.000 0.818 298 E CB 0.127 29.845 29.700 0.031 0.000 0.758 298 E HN 0.187 nan 8.360 nan 0.000 0.467 299 L N 0.685 121.920 121.223 0.020 0.000 2.012 299 L HA -0.203 4.142 4.340 0.008 0.000 0.210 299 L C 2.176 179.085 176.870 0.066 0.000 1.073 299 L CA 1.624 56.507 54.840 0.072 0.000 0.748 299 L CB -0.717 41.375 42.059 0.054 0.000 0.891 299 L HN 0.195 nan 8.230 nan 0.000 0.431 300 L N -0.445 120.681 121.223 -0.160 0.000 2.456 300 L HA -0.139 4.206 4.340 0.008 0.000 0.224 300 L C 1.428 178.264 176.870 -0.056 0.000 1.148 300 L CA 0.402 55.028 54.840 -0.357 0.000 0.825 300 L CB -0.506 41.316 42.059 -0.394 0.000 0.937 300 L HN 0.387 nan 8.230 nan 0.000 0.450 301 N N -0.780 117.936 118.700 0.026 0.000 2.398 301 N HA -0.034 4.711 4.740 0.008 0.000 0.188 301 N C 0.412 175.993 175.510 0.119 0.000 1.122 301 N CA 0.264 53.351 53.050 0.062 0.000 0.866 301 N CB 0.042 38.549 38.487 0.033 0.000 0.970 301 N HN 0.336 nan 8.380 nan 0.000 0.462 302 D N 1.251 121.775 120.400 0.206 0.000 2.399 302 D HA -0.053 4.592 4.640 0.008 0.000 0.241 302 D C 0.888 177.313 176.300 0.208 0.000 1.133 302 D CA 0.071 54.200 54.000 0.215 0.000 0.890 302 D CB 1.530 42.493 40.800 0.272 0.000 1.201 302 D HN 0.130 nan 8.370 nan 0.000 0.432 303 E N 2.834 123.113 120.200 0.132 0.000 2.171 303 E HA -0.244 4.110 4.350 0.008 0.000 0.197 303 E C 1.698 178.341 176.600 0.072 0.000 0.997 303 E CA 0.804 57.257 56.400 0.089 0.000 0.810 303 E CB -0.118 29.620 29.700 0.064 0.000 0.738 303 E HN 0.583 nan 8.360 nan 0.000 0.467 304 F N 0.164 120.068 119.950 -0.077 0.000 2.115 304 F HA -0.257 4.274 4.527 0.007 0.000 0.300 304 F C 1.452 177.068 175.800 -0.307 0.000 1.092 304 F CA 1.643 59.501 58.000 -0.237 0.000 1.245 304 F CB -0.317 38.450 39.000 -0.388 0.000 0.995 304 F HN 0.030 nan 8.300 nan 0.000 0.481 305 F N -0.113 119.768 119.950 -0.116 0.000 2.220 305 F HA -0.025 4.506 4.527 0.007 0.000 0.290 305 F C 2.781 178.490 175.800 -0.152 0.000 1.080 305 F CA 1.561 59.438 58.000 -0.206 0.000 1.318 305 F CB -1.380 37.578 39.000 -0.071 0.000 1.063 305 F HN -0.045 nan 8.300 nan 0.000 0.498 306 T N -2.861 111.761 114.554 0.113 0.000 2.995 306 T HA -0.087 4.267 4.350 0.008 0.000 0.269 306 T C 1.496 176.201 174.700 0.008 0.000 1.091 306 T CA 1.123 63.255 62.100 0.053 0.000 1.128 306 T CB -0.590 68.312 68.868 0.057 0.000 0.891 306 T HN 0.229 nan 8.240 nan 0.000 0.492 307 S N -0.289 115.399 115.700 -0.021 0.000 2.663 307 S HA 0.583 5.058 4.470 0.008 0.000 0.243 307 S C 0.645 175.204 174.600 -0.068 0.000 1.009 307 S CA -0.412 57.770 58.200 -0.030 0.000 0.988 307 S CB 0.355 63.546 63.200 -0.014 0.000 0.896 307 S HN 0.707 nan 8.310 nan 0.000 0.502 308 G N 0.484 109.208 108.800 -0.126 0.000 2.537 308 G HA2 0.513 4.478 3.960 0.008 0.000 0.308 308 G HA3 0.513 4.478 3.960 0.008 0.000 0.308 308 G C -1.495 173.345 174.900 -0.100 0.000 1.237 308 G CA -1.006 43.998 45.100 -0.160 0.000 0.968 308 G HN 0.297 nan 8.290 nan 0.000 0.481 309 Y N 0.985 121.156 120.300 -0.214 0.000 2.465 309 Y HA 0.485 5.040 4.550 0.007 0.000 0.331 309 Y C 0.031 175.786 175.900 -0.242 0.000 1.102 309 Y CA -0.835 57.136 58.100 -0.213 0.000 1.358 309 Y CB 0.340 38.650 38.460 -0.250 0.000 1.213 309 Y HN 0.234 nan 8.280 nan 0.000 0.525 310 I N 10.184 130.388 120.570 -0.610 0.000 2.405 310 I HA 0.266 4.441 4.170 0.008 0.000 0.280 310 I C -2.096 173.550 176.117 -0.784 0.000 1.027 310 I CA -2.180 58.777 61.300 -0.572 0.000 1.161 310 I CB 1.062 38.933 38.000 -0.215 0.000 1.300 310 I HN 0.533 nan 8.210 nan 0.000 0.463 311 P HA 0.014 nan 4.420 nan 0.000 0.268 311 P C 0.483 177.711 177.300 -0.120 0.000 1.208 311 P CA -0.075 62.669 63.100 -0.594 0.000 0.777 311 P CB 1.183 32.661 31.700 -0.370 0.000 0.875 312 A N 3.138 125.955 122.820 -0.005 0.000 2.067 312 A HA 0.009 4.333 4.320 0.008 0.000 0.217 312 A C 0.982 178.655 177.584 0.148 0.000 1.156 312 A CA 0.934 53.017 52.037 0.076 0.000 0.683 312 A CB -0.344 18.697 19.000 0.069 0.000 0.808 312 A HN 0.740 nan 8.150 nan 0.000 0.455 313 R N -2.610 117.930 120.500 0.065 0.000 2.741 313 R HA 0.690 5.035 4.340 0.008 0.000 0.276 313 R C -1.859 174.302 176.300 -0.231 0.000 1.028 313 R CA -0.929 55.163 56.100 -0.013 0.000 0.865 313 R CB 0.595 30.924 30.300 0.048 0.000 1.268 313 R HN 0.014 nan 8.270 nan 0.000 0.475 314 L N 1.284 122.297 121.223 -0.350 0.000 2.365 314 L HA 0.621 4.966 4.340 0.008 0.000 0.273 314 L C -2.158 174.637 176.870 -0.125 0.000 1.000 314 L CA -2.313 52.355 54.840 -0.287 0.000 0.819 314 L CB 2.216 43.991 42.059 -0.474 0.000 1.284 314 L HN 0.543 nan 8.230 nan 0.000 0.418 315 P HA 0.116 nan 4.420 nan 0.000 0.274 315 P C 0.891 178.169 177.300 -0.037 0.000 1.231 315 P CA -0.490 62.579 63.100 -0.052 0.000 0.790 315 P CB 1.313 32.976 31.700 -0.062 0.000 0.951 316 I N 1.636 122.199 120.570 -0.013 0.000 2.399 316 I HA -0.202 3.973 4.170 0.008 0.000 0.254 316 I C 2.227 178.343 176.117 -0.002 0.000 1.146 316 I CA 2.226 63.529 61.300 0.005 0.000 1.412 316 I CB -1.706 36.301 38.000 0.012 0.000 1.076 316 I HN 0.472 nan 8.210 nan 0.000 0.432 317 T N -2.332 112.209 114.554 -0.021 0.000 2.946 317 T HA -0.185 4.170 4.350 0.008 0.000 0.271 317 T C 1.930 176.613 174.700 -0.029 0.000 1.104 317 T CA 1.041 63.124 62.100 -0.028 0.000 1.114 317 T CB -1.164 67.675 68.868 -0.047 0.000 0.867 317 T HN 0.314 nan 8.240 nan 0.000 0.513 318 C N 0.817 120.098 119.300 -0.031 0.000 2.449 318 C HA 0.245 4.710 4.460 0.008 0.000 0.283 318 C C 2.553 177.566 174.990 0.038 0.000 1.453 318 C CA -0.106 58.904 59.018 -0.013 0.000 1.779 318 C CB -1.766 25.962 27.740 -0.021 0.000 1.779 318 C HN 0.585 nan 8.230 nan 0.000 0.546 319 L N -0.058 121.187 121.223 0.038 0.000 2.275 319 L HA -0.106 4.238 4.340 0.008 0.000 0.215 319 L C 2.439 179.323 176.870 0.023 0.000 1.119 319 L CA 1.403 56.269 54.840 0.043 0.000 0.790 319 L CB -0.382 41.700 42.059 0.038 0.000 0.919 319 L HN 0.364 nan 8.230 nan 0.000 0.443 320 T N -1.763 112.796 114.554 0.008 0.000 3.232 320 T HA 0.327 4.681 4.350 0.008 0.000 0.259 320 T C 0.371 175.064 174.700 -0.011 0.000 0.987 320 T CA -0.107 61.992 62.100 -0.003 0.000 1.096 320 T CB 0.583 69.448 68.868 -0.006 0.000 1.131 320 T HN -0.161 nan 8.240 nan 0.000 0.445 321 I N 2.581 123.138 120.570 -0.022 0.000 2.460 321 I HA 0.413 4.587 4.170 0.008 0.000 0.298 321 I C -2.667 173.423 176.117 -0.044 0.000 0.989 321 I CA -2.668 58.611 61.300 -0.033 0.000 1.173 321 I CB 1.124 39.097 38.000 -0.044 0.000 1.338 321 I HN -0.068 nan 8.210 nan 0.000 0.456 322 P HA 0.153 nan 4.420 nan 0.000 0.267 322 P C -2.480 174.748 177.300 -0.120 0.000 1.205 322 P CA -0.853 62.219 63.100 -0.047 0.000 0.765 322 P CB -0.260 31.429 31.700 -0.017 0.000 0.828 323 P HA 0.209 nan 4.420 nan 0.000 0.284 323 P C 0.145 177.163 177.300 -0.471 0.000 1.253 323 P CA -0.424 62.392 63.100 -0.472 0.000 0.800 323 P CB 1.144 32.323 31.700 -0.867 0.000 0.961 324 R N 2.235 122.518 120.500 -0.362 0.000 2.397 324 R HA 0.136 4.481 4.340 0.008 0.000 0.241 324 R C 0.101 176.399 176.300 -0.004 0.000 0.914 324 R CA -0.405 55.620 56.100 -0.124 0.000 1.071 324 R CB -1.223 29.046 30.300 -0.051 0.000 1.116 324 R HN 0.392 nan 8.270 nan 0.000 0.524 325 F N 1.572 121.529 119.950 0.011 0.000 3.027 325 F HA -0.245 4.287 4.527 0.009 0.000 0.276 325 F C -0.159 175.609 175.800 -0.055 0.000 0.967 325 F CA 0.632 58.636 58.000 0.007 0.000 0.929 325 F CB -2.218 36.817 39.000 0.058 0.000 0.873 325 F HN -0.050 nan 8.300 nan 0.000 0.787 326 S N 0.528 116.252 115.700 0.041 0.000 2.572 326 S HA 0.195 4.670 4.470 0.008 0.000 0.279 326 S C 1.246 175.849 174.600 0.005 0.000 1.341 326 S CA -0.481 57.726 58.200 0.010 0.000 1.043 326 S CB 1.144 64.336 63.200 -0.013 0.000 0.887 326 S HN 0.342 nan 8.310 nan 0.000 0.516 327 I N 2.055 122.615 120.570 -0.017 0.000 3.251 327 I HA 0.111 4.286 4.170 0.008 0.000 0.277 327 I C 1.241 177.350 176.117 -0.014 0.000 1.268 327 I CA 0.243 61.528 61.300 -0.024 0.000 1.449 327 I CB -0.651 37.325 38.000 -0.041 0.000 1.083 327 I HN 0.713 nan 8.210 nan 0.000 0.464 328 A N 1.303 124.116 122.820 -0.012 0.000 2.531 328 A HA 0.317 4.642 4.320 0.008 0.000 0.236 328 A C -1.448 176.132 177.584 -0.007 0.000 1.062 328 A CA -0.872 51.159 52.037 -0.011 0.000 0.760 328 A CB -1.029 17.964 19.000 -0.012 0.000 0.995 328 A HN 0.202 nan 8.150 nan 0.000 0.501 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 329 P CB 0.000 31.698 31.700 -0.004 0.000 0.726