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 3om9_1_B DATA FIRST_RESID 14 DATA SEQUENCE PALVQRRKKV AMIGSGMIGG XTMGYLCALR ELADXVVLYD VVKGMPEGKA DATA SEQUENCE LDLSHVTSVD TNVSVRAEXY SYAALTGADC VIVTAGLTKP XSEWSRNDLL DATA SEQUENCE PFNSKIIREI GQNIKKYCKT FIIVVTNPLD CMVKVMCEAS GVPTNMICGM DATA SEQUENCE ACMLDSGRFR RYVADALSVS PRDVQATVIG THGDCMVPLV RYITVPQKFI DATA SEQUENCE KDGXVVTEKQ XLEEIAEHTK VSGGEIVRGQ GSAYYAPAAS AVAMATSFLN DATA SEQUENCE DEKRVIPCSV YCNGEYGLKD XMFIGLPAVI GGAGIEXRVI ELELNEEEKK DATA SEQUENCE QFQKSVDDVM ANKAVAALQA PG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.303 177.300 0.005 0.000 1.155 14 P CA 0.000 63.103 63.100 0.004 0.000 0.800 14 P CB 0.000 31.702 31.700 0.004 0.000 0.726 15 A N 0.388 123.211 122.820 0.005 0.000 2.440 15 A HA 0.486 4.806 4.320 0.001 0.000 0.251 15 A C -0.114 177.473 177.584 0.005 0.000 1.089 15 A CA -0.176 51.864 52.037 0.005 0.000 0.779 15 A CB -0.181 18.821 19.000 0.005 0.000 1.022 15 A HN 0.566 nan 8.150 nan 0.000 0.492 16 L N 4.128 125.355 121.223 0.006 0.000 2.418 16 L HA 0.230 4.570 4.340 0.001 0.000 0.274 16 L C 0.809 177.682 176.870 0.005 0.000 1.135 16 L CA 0.648 55.492 54.840 0.006 0.000 0.870 16 L CB 0.791 42.855 42.059 0.008 0.000 1.154 16 L HN 0.491 nan 8.230 nan 0.000 0.462 17 V N 3.026 122.942 119.914 0.003 0.000 2.581 17 V HA 0.130 4.251 4.120 0.001 0.000 0.240 17 V C 0.622 176.716 176.094 -0.000 0.000 1.054 17 V CA 0.567 62.868 62.300 0.001 0.000 1.076 17 V CB -0.255 31.568 31.823 -0.000 0.000 0.748 17 V HN 0.699 nan 8.190 nan 0.000 0.474 18 Q N 1.537 121.337 119.800 -0.000 0.000 2.466 18 Q HA 0.377 4.717 4.340 0.001 0.000 0.242 18 Q C -0.351 175.650 176.000 0.001 0.000 1.046 18 Q CA -0.042 55.760 55.803 -0.002 0.000 0.841 18 Q CB 1.573 30.309 28.738 -0.004 0.000 1.193 18 Q HN 0.408 nan 8.270 nan 0.000 0.508 19 R N 2.353 122.854 120.500 0.002 0.000 2.308 19 R HA 0.285 4.626 4.340 0.001 0.000 0.305 19 R C -0.254 176.050 176.300 0.007 0.000 1.053 19 R CA -0.428 55.676 56.100 0.007 0.000 0.957 19 R CB 0.844 31.150 30.300 0.011 0.000 1.022 19 R HN 0.457 nan 8.270 nan 0.000 0.461 20 R N 2.657 123.163 120.500 0.011 0.000 2.734 20 R HA 0.050 4.391 4.340 0.001 0.000 0.266 20 R C 0.096 176.407 176.300 0.018 0.000 1.044 20 R CA -0.192 55.915 56.100 0.012 0.000 1.128 20 R CB 0.372 30.682 30.300 0.016 0.000 1.010 20 R HN 0.364 nan 8.270 nan 0.000 0.461 21 K N 2.119 122.531 120.400 0.019 0.000 2.276 21 K HA 0.077 4.397 4.320 0.001 0.000 0.259 21 K C -0.062 176.566 176.600 0.046 0.000 1.001 21 K CA 0.034 56.341 56.287 0.033 0.000 0.927 21 K CB 0.553 33.072 32.500 0.032 0.000 0.969 21 K HN 0.457 nan 8.250 nan 0.000 0.490 22 K N 0.789 121.226 120.400 0.063 0.000 2.426 22 K HA 0.342 4.662 4.320 0.001 0.000 0.254 22 K C -1.480 175.169 176.600 0.082 0.000 0.936 22 K CA -0.605 55.719 56.287 0.063 0.000 0.801 22 K CB 1.373 33.906 32.500 0.055 0.000 1.139 22 K HN 0.212 nan 8.250 nan 0.000 0.424 23 V N 3.042 123.002 119.914 0.076 0.000 2.444 23 V HA 0.558 4.679 4.120 0.001 0.000 0.294 23 V C -0.452 175.682 176.094 0.067 0.000 1.022 23 V CA -0.922 61.429 62.300 0.085 0.000 0.850 23 V CB 1.362 33.239 31.823 0.090 0.000 0.992 23 V HN 0.910 nan 8.190 nan 0.000 0.426 24 A N 6.963 129.820 122.820 0.061 0.000 2.260 24 A HA 0.788 5.108 4.320 0.001 0.000 0.308 24 A C -0.162 177.454 177.584 0.053 0.000 1.254 24 A CA -0.543 51.525 52.037 0.051 0.000 0.874 24 A CB 0.443 19.465 19.000 0.036 0.000 1.153 24 A HN 0.681 nan 8.150 nan 0.000 0.527 25 M N 4.441 124.077 119.600 0.059 0.000 2.111 25 M HA 0.263 4.744 4.480 0.001 0.000 0.351 25 M C -0.555 175.799 176.300 0.089 0.000 1.214 25 M CA -0.445 54.890 55.300 0.058 0.000 1.120 25 M CB -0.001 32.626 32.600 0.044 0.000 1.443 25 M HN 0.381 nan 8.290 nan 0.000 0.429 26 I N 3.099 123.727 120.570 0.096 0.000 2.278 26 I HA 0.483 4.654 4.170 0.001 0.000 0.296 26 I C 0.823 177.023 176.117 0.139 0.000 1.121 26 I CA 0.078 61.484 61.300 0.176 0.000 1.267 26 I CB -0.325 37.755 38.000 0.132 0.000 1.447 26 I HN 0.853 nan 8.210 nan 0.000 0.509 27 G N 4.016 112.886 108.800 0.116 0.000 3.400 27 G HA2 -0.080 3.881 3.960 0.001 0.000 0.679 27 G HA3 -0.080 3.881 3.960 0.001 0.000 0.679 27 G C -0.197 174.690 174.900 -0.022 0.000 1.239 27 G CA -0.856 44.256 45.100 0.019 0.000 1.049 27 G HN 0.446 nan 8.290 nan 0.000 0.539 28 S N 1.258 116.910 115.700 -0.081 0.000 2.562 28 S HA 0.528 4.998 4.470 0.001 0.000 0.246 28 S C 1.445 175.982 174.600 -0.106 0.000 1.056 28 S CA 0.299 58.446 58.200 -0.088 0.000 1.042 28 S CB 0.651 63.779 63.200 -0.120 0.000 0.822 28 S HN 1.316 nan 8.310 nan 0.000 0.465 29 G N 1.585 110.322 108.800 -0.104 0.000 2.514 29 G HA2 0.251 4.212 3.960 0.001 0.000 0.245 29 G HA3 0.251 4.212 3.960 0.001 0.000 0.245 29 G C 1.150 175.942 174.900 -0.179 0.000 1.488 29 G CA -0.260 44.758 45.100 -0.138 0.000 1.063 29 G HN 0.151 nan 8.290 nan 0.000 0.557 30 M N -0.419 119.020 119.600 -0.268 0.000 2.073 30 M HA -0.053 4.428 4.480 0.001 0.000 0.258 30 M C 2.602 178.756 176.300 -0.244 0.000 1.070 30 M CA 1.342 56.371 55.300 -0.451 0.000 1.103 30 M CB -1.390 30.717 32.600 -0.821 0.000 1.321 30 M HN 0.423 nan 8.290 nan 0.000 0.405 31 I N -0.733 119.773 120.570 -0.107 0.000 2.252 31 I HA -0.156 4.015 4.170 0.001 0.000 0.245 31 I C 2.588 178.709 176.117 0.007 0.000 1.102 31 I CA 1.206 62.509 61.300 0.006 0.000 1.385 31 I CB -1.100 36.918 38.000 0.031 0.000 1.064 31 I HN 0.341 nan 8.210 nan 0.000 0.414 32 G N 0.858 109.646 108.800 -0.020 0.000 2.446 32 G HA2 -0.119 3.842 3.960 0.001 0.000 0.217 32 G HA3 -0.119 3.842 3.960 0.001 0.000 0.217 32 G C 1.089 175.989 174.900 0.001 0.000 1.168 32 G CA 0.726 45.824 45.100 -0.004 0.000 0.771 32 G HN 0.487 nan 8.290 nan 0.000 0.551 36 M N 1.601 121.279 119.600 0.129 0.000 2.175 36 M HA 0.108 4.589 4.480 0.001 0.000 0.264 36 M C 2.559 178.932 176.300 0.121 0.000 1.063 36 M CA 2.012 57.382 55.300 0.116 0.000 1.119 36 M CB -0.457 32.193 32.600 0.083 0.000 1.377 36 M HN 0.412 nan 8.290 nan 0.000 0.415 37 G N -0.672 108.197 108.800 0.114 0.000 2.422 37 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 37 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 37 G C 1.317 176.322 174.900 0.176 0.000 1.146 37 G CA 0.546 45.713 45.100 0.111 0.000 0.769 37 G HN 0.348 nan 8.290 nan 0.000 0.547 38 Y N 1.299 121.627 120.300 0.046 0.000 2.145 38 Y HA -0.033 4.518 4.550 0.001 0.000 0.286 38 Y C 2.639 178.572 175.900 0.055 0.000 1.145 38 Y CA 1.050 59.183 58.100 0.055 0.000 1.148 38 Y CB -0.517 37.992 38.460 0.081 0.000 0.981 38 Y HN 0.121 nan 8.280 nan 0.000 0.507 39 L N -1.490 119.804 121.223 0.118 0.000 2.042 39 L HA -0.331 4.010 4.340 0.001 0.000 0.210 39 L C 2.632 179.499 176.870 -0.004 0.000 1.076 39 L CA 1.495 56.335 54.840 0.001 0.000 0.749 39 L CB -0.996 41.096 42.059 0.055 0.000 0.893 39 L HN 0.282 nan 8.230 nan 0.000 0.432 40 C N -0.341 118.984 119.300 0.041 0.000 2.425 40 C HA -0.128 4.333 4.460 0.001 0.000 0.277 40 C C 3.136 178.137 174.990 0.019 0.000 1.280 40 C CA 0.710 59.750 59.018 0.035 0.000 1.744 40 C CB -1.085 26.688 27.740 0.055 0.000 1.989 40 C HN 0.621 nan 8.230 nan 0.000 0.491 41 A N 0.257 123.094 122.820 0.027 0.000 1.897 41 A HA -0.018 4.302 4.320 0.001 0.000 0.215 41 A C 2.092 179.659 177.584 -0.029 0.000 1.181 41 A CA 1.205 53.255 52.037 0.022 0.000 0.620 41 A CB -0.554 18.489 19.000 0.072 0.000 0.821 41 A HN 0.593 nan 8.150 nan 0.000 0.443 42 L N -1.180 119.978 121.223 -0.108 0.000 2.083 42 L HA -0.132 4.208 4.340 0.001 0.000 0.209 42 L C 2.421 179.238 176.870 -0.088 0.000 1.083 42 L CA 1.303 56.048 54.840 -0.159 0.000 0.752 42 L CB -0.275 41.593 42.059 -0.319 0.000 0.899 42 L HN 0.325 nan 8.230 nan 0.000 0.433 43 R N -0.478 119.986 120.500 -0.061 0.000 2.362 43 R HA 0.050 4.390 4.340 0.001 0.000 0.227 43 R C 0.202 176.492 176.300 -0.017 0.000 0.905 43 R CA -0.061 56.017 56.100 -0.035 0.000 1.067 43 R CB 0.201 30.485 30.300 -0.026 0.000 1.078 43 R HN 0.148 nan 8.270 nan 0.000 0.516 44 E N 0.908 121.101 120.200 -0.011 0.000 2.360 44 E HA -0.227 4.123 4.350 0.001 0.000 0.238 44 E C 0.473 177.076 176.600 0.005 0.000 1.186 44 E CA -0.056 56.344 56.400 0.001 0.000 0.719 44 E CB -0.592 29.107 29.700 -0.001 0.000 1.236 44 E HN 0.274 nan 8.360 nan 0.000 0.386 45 L N -0.095 121.133 121.223 0.009 0.000 2.072 45 L HA 0.259 4.600 4.340 0.001 0.000 0.205 45 L C 0.667 177.551 176.870 0.024 0.000 1.079 45 L CA 2.267 57.116 54.840 0.016 0.000 0.752 45 L CB 0.175 42.248 42.059 0.024 0.000 0.906 45 L HN 0.414 nan 8.230 nan 0.000 0.436 46 A N -2.223 120.615 122.820 0.030 0.000 2.544 46 A HA 0.459 4.780 4.320 0.001 0.000 0.291 46 A C -1.218 176.388 177.584 0.037 0.000 1.055 46 A CA -0.774 51.285 52.037 0.035 0.000 0.651 46 A CB -0.039 18.991 19.000 0.050 0.000 1.296 46 A HN 0.036 nan 8.150 nan 0.000 0.431 50 V N 4.865 124.804 119.914 0.042 0.000 2.531 50 V HA 0.569 4.689 4.120 0.001 0.000 0.301 50 V C -0.541 175.579 176.094 0.044 0.000 1.034 50 V CA -0.502 61.823 62.300 0.041 0.000 0.865 50 V CB 1.879 33.727 31.823 0.043 0.000 0.995 50 V HN 0.667 nan 8.190 nan 0.000 0.424 51 L N 5.535 126.775 121.223 0.028 0.000 2.287 51 L HA 0.563 4.904 4.340 0.001 0.000 0.287 51 L C -1.054 175.812 176.870 -0.006 0.000 1.022 51 L CA -0.558 54.286 54.840 0.006 0.000 0.814 51 L CB 1.189 43.230 42.059 -0.031 0.000 1.217 51 L HN 0.657 nan 8.230 nan 0.000 0.420 52 Y N 3.607 123.831 120.300 -0.126 0.000 2.446 52 Y HA 0.613 5.164 4.550 0.000 0.000 0.345 52 Y C -0.942 174.838 175.900 -0.200 0.000 0.984 52 Y CA -0.491 57.492 58.100 -0.195 0.000 1.058 52 Y CB 1.736 40.103 38.460 -0.155 0.000 1.220 52 Y HN 0.557 nan 8.280 nan 0.000 0.455 53 D N 2.899 122.598 120.400 -1.168 0.000 2.685 53 D HA 0.128 4.768 4.640 0.001 0.000 0.236 53 D C 0.206 175.962 176.300 -0.907 0.000 1.233 53 D CA -0.216 53.305 54.000 -0.798 0.000 0.760 53 D CB 2.211 42.760 40.800 -0.418 0.000 1.410 53 D HN 0.528 nan 8.370 nan 0.000 0.439 54 V N -0.296 119.298 119.914 -0.532 0.000 2.809 54 V HA 0.104 4.225 4.120 0.001 0.000 0.256 54 V C 0.981 176.912 176.094 -0.271 0.000 1.080 54 V CA 0.491 62.573 62.300 -0.363 0.000 1.102 54 V CB -0.394 31.327 31.823 -0.170 0.000 0.705 54 V HN 0.299 nan 8.190 nan 0.000 0.475 55 V N 2.659 122.418 119.914 -0.258 0.000 2.427 55 V HA 0.208 4.328 4.120 0.001 0.000 0.268 55 V C 0.594 176.569 176.094 -0.200 0.000 1.046 55 V CA -0.266 61.929 62.300 -0.176 0.000 0.970 55 V CB 0.283 32.020 31.823 -0.143 0.000 1.001 55 V HN 0.468 nan 8.190 nan 0.000 0.476 56 K N 3.331 123.679 120.400 -0.087 0.000 2.185 56 K HA 0.590 4.910 4.320 0.001 0.000 0.271 56 K C 1.243 177.891 176.600 0.080 0.000 1.013 56 K CA 0.399 56.728 56.287 0.070 0.000 0.943 56 K CB 1.309 33.973 32.500 0.274 0.000 0.998 56 K HN 0.876 nan 8.250 nan 0.000 0.468 57 G N 1.922 110.830 108.800 0.179 0.000 3.586 57 G HA2 -0.343 3.618 3.960 0.001 0.000 0.212 57 G HA3 -0.343 3.618 3.960 0.001 0.000 0.212 57 G C 0.935 175.852 174.900 0.028 0.000 1.411 57 G CA 0.312 45.466 45.100 0.090 0.000 0.898 57 G HN 0.580 nan 8.290 nan 0.000 0.575 58 M N 2.030 121.614 119.600 -0.026 0.000 2.106 58 M HA -0.033 4.448 4.480 0.001 0.000 0.259 58 M C -0.397 175.862 176.300 -0.069 0.000 1.068 58 M CA 3.046 58.312 55.300 -0.056 0.000 1.100 58 M CB -1.609 30.942 32.600 -0.083 0.000 1.351 58 M HN 0.328 nan 8.290 nan 0.000 0.404 59 P HA -0.107 nan 4.420 nan 0.000 0.218 59 P C 0.899 178.174 177.300 -0.042 0.000 1.149 59 P CA 1.319 64.353 63.100 -0.110 0.000 0.817 59 P CB -0.163 31.403 31.700 -0.224 0.000 0.785 60 E N -0.755 119.457 120.200 0.021 0.000 2.106 60 E HA -0.081 4.270 4.350 0.001 0.000 0.192 60 E C 2.271 178.869 176.600 -0.004 0.000 0.984 60 E CA 1.143 57.572 56.400 0.048 0.000 0.806 60 E CB -0.796 28.963 29.700 0.097 0.000 0.750 60 E HN 0.252 nan 8.360 nan 0.000 0.458 61 G N 1.795 110.587 108.800 -0.014 0.000 2.404 61 G HA2 -0.259 3.701 3.960 0.001 0.000 0.215 61 G HA3 -0.259 3.701 3.960 0.001 0.000 0.215 61 G C 1.490 176.357 174.900 -0.056 0.000 1.174 61 G CA 0.548 45.630 45.100 -0.029 0.000 0.780 61 G HN 0.094 nan 8.290 nan 0.000 0.537 62 K N 0.551 120.914 120.400 -0.062 0.000 2.097 62 K HA 0.102 4.422 4.320 0.001 0.000 0.205 62 K C 2.942 179.497 176.600 -0.076 0.000 1.050 62 K CA 0.848 57.092 56.287 -0.073 0.000 0.938 62 K CB -0.189 32.266 32.500 -0.074 0.000 0.718 62 K HN 0.255 nan 8.250 nan 0.000 0.442 63 A N 1.530 124.312 122.820 -0.063 0.000 1.908 63 A HA -0.149 4.171 4.320 0.001 0.000 0.218 63 A C 2.126 179.636 177.584 -0.124 0.000 1.181 63 A CA 1.299 53.300 52.037 -0.059 0.000 0.627 63 A CB -0.604 18.380 19.000 -0.026 0.000 0.818 63 A HN 0.148 nan 8.150 nan 0.000 0.445 64 L N -0.770 120.350 121.223 -0.172 0.000 2.027 64 L HA -0.172 4.168 4.340 0.001 0.000 0.206 64 L C 2.488 178.920 176.870 -0.729 0.000 1.074 64 L CA 1.599 56.213 54.840 -0.376 0.000 0.745 64 L CB -0.530 41.393 42.059 -0.226 0.000 0.898 64 L HN 0.381 nan 8.230 nan 0.000 0.433 65 D N 0.377 120.559 120.400 -0.364 0.000 2.116 65 D HA -0.203 4.438 4.640 0.001 0.000 0.193 65 D C 2.269 178.494 176.300 -0.125 0.000 0.998 65 D CA 1.509 55.393 54.000 -0.193 0.000 0.836 65 D CB -0.060 40.696 40.800 -0.073 0.000 0.951 65 D HN 0.200 nan 8.370 nan 0.000 0.449 66 L N 0.355 121.524 121.223 -0.091 0.000 2.093 66 L HA -0.138 4.202 4.340 0.001 0.000 0.208 66 L C 2.668 179.547 176.870 0.015 0.000 1.085 66 L CA 1.277 56.131 54.840 0.022 0.000 0.755 66 L CB -0.571 41.514 42.059 0.042 0.000 0.904 66 L HN 0.126 nan 8.230 nan 0.000 0.435 67 S N -1.252 114.397 115.700 -0.085 0.000 2.382 67 S HA -0.232 4.239 4.470 0.001 0.000 0.228 67 S C 1.740 176.385 174.600 0.075 0.000 1.027 67 S CA 1.124 59.308 58.200 -0.027 0.000 0.991 67 S CB -0.774 62.386 63.200 -0.066 0.000 0.823 67 S HN 0.540 nan 8.310 nan 0.000 0.469 68 H N 0.453 119.553 119.070 0.050 0.000 2.421 68 H HA 0.028 4.584 4.556 0.001 0.000 0.298 68 H C 2.174 177.539 175.328 0.061 0.000 1.087 68 H CA 1.024 57.100 56.048 0.047 0.000 1.330 68 H CB -0.158 29.628 29.762 0.040 0.000 1.388 68 H HN 0.257 nan 8.280 nan 0.000 0.526 69 V N 1.045 121.078 119.914 0.198 0.000 2.332 69 V HA -0.310 3.810 4.120 0.001 0.000 0.248 69 V C 2.830 178.991 176.094 0.113 0.000 1.055 69 V CA 2.257 64.662 62.300 0.175 0.000 1.038 69 V CB -0.866 31.101 31.823 0.240 0.000 0.651 69 V HN 0.723 nan 8.190 nan 0.000 0.450 70 T N -2.304 112.306 114.554 0.094 0.000 2.737 70 T HA -0.250 4.100 4.350 0.001 0.000 0.269 70 T C 1.940 176.673 174.700 0.056 0.000 1.040 70 T CA 2.059 64.195 62.100 0.061 0.000 1.142 70 T CB -0.574 68.326 68.868 0.054 0.000 0.861 70 T HN 0.425 nan 8.240 nan 0.000 0.456 71 S N 1.093 116.836 115.700 0.071 0.000 2.345 71 S HA 0.011 4.481 4.470 0.001 0.000 0.220 71 S C 1.889 176.516 174.600 0.045 0.000 1.031 71 S CA 1.029 59.261 58.200 0.054 0.000 0.996 71 S CB -0.611 62.623 63.200 0.057 0.000 0.882 71 S HN 0.426 nan 8.310 nan 0.000 0.445 72 V N 2.429 122.378 119.914 0.058 0.000 3.460 72 V HA -0.084 4.036 4.120 0.001 0.000 0.274 72 V C -0.221 175.894 176.094 0.034 0.000 1.248 72 V CA 1.115 63.444 62.300 0.049 0.000 1.212 72 V CB -1.103 30.762 31.823 0.069 0.000 0.939 72 V HN 0.376 nan 8.190 nan 0.000 0.558 73 D N -0.576 119.833 120.400 0.015 0.000 3.453 73 D HA 0.164 4.804 4.640 0.001 0.000 0.312 73 D C 0.382 176.687 176.300 0.009 0.000 1.349 73 D CA 0.169 54.176 54.000 0.012 0.000 0.739 73 D CB 1.032 41.836 40.800 0.007 0.000 1.312 73 D HN 0.550 nan 8.370 nan 0.000 0.628 74 T N -2.102 112.460 114.554 0.013 0.000 2.907 74 T HA 0.651 5.001 4.350 0.001 0.000 0.290 74 T C -0.470 174.241 174.700 0.018 0.000 1.066 74 T CA -0.825 61.281 62.100 0.010 0.000 1.012 74 T CB 2.719 71.590 68.868 0.004 0.000 1.184 74 T HN -0.120 nan 8.240 nan 0.000 0.522 75 N N 0.569 119.278 118.700 0.016 0.000 2.609 75 N HA 0.515 5.256 4.740 0.001 0.000 0.268 75 N C -1.156 174.366 175.510 0.020 0.000 1.106 75 N CA -0.513 52.549 53.050 0.020 0.000 0.823 75 N CB 1.190 39.688 38.487 0.018 0.000 1.263 75 N HN 0.938 nan 8.380 nan 0.000 0.533 76 V N 0.103 120.032 119.914 0.025 0.000 3.007 76 V HA 0.733 4.854 4.120 0.001 0.000 0.311 76 V C -0.230 175.881 176.094 0.029 0.000 1.120 76 V CA -0.928 61.387 62.300 0.026 0.000 0.980 76 V CB 1.555 33.394 31.823 0.027 0.000 1.033 76 V HN 0.420 nan 8.190 nan 0.000 0.429 77 S N 1.786 117.503 115.700 0.028 0.000 2.475 77 S HA 0.701 5.172 4.470 0.001 0.000 0.281 77 S C -0.560 174.056 174.600 0.027 0.000 1.198 77 S CA -0.378 57.838 58.200 0.027 0.000 1.063 77 S CB 0.805 64.021 63.200 0.025 0.000 0.972 77 S HN 1.063 nan 8.310 nan 0.000 0.486 78 V N 7.242 127.169 119.914 0.022 0.000 2.350 78 V HA 0.576 4.696 4.120 0.001 0.000 0.285 78 V C -0.054 176.047 176.094 0.011 0.000 1.014 78 V CA -0.663 61.648 62.300 0.019 0.000 0.831 78 V CB 1.042 32.873 31.823 0.013 0.000 1.000 78 V HN 0.875 nan 8.190 nan 0.000 0.433 79 R N 2.863 123.375 120.500 0.020 0.000 2.795 79 R HA 0.857 5.198 4.340 0.001 0.000 0.275 79 R C -0.690 175.630 176.300 0.033 0.000 0.981 79 R CA -0.738 55.379 56.100 0.027 0.000 0.917 79 R CB 2.487 32.808 30.300 0.035 0.000 1.202 79 R HN 0.715 nan 8.270 nan 0.000 0.469 80 A N 1.834 124.685 122.820 0.051 0.000 2.301 80 A HA 0.497 4.817 4.320 0.001 0.000 0.312 80 A C -0.435 177.214 177.584 0.108 0.000 1.182 80 A CA -0.473 51.591 52.037 0.045 0.000 0.826 80 A CB 0.751 19.790 19.000 0.064 0.000 1.134 80 A HN 0.580 nan 8.150 nan 0.000 0.501 84 S N -1.026 114.785 115.700 0.186 0.000 2.621 84 S HA 0.404 4.874 4.470 0.001 0.000 0.302 84 S C -0.129 174.413 174.600 -0.096 0.000 1.093 84 S CA -0.544 57.703 58.200 0.079 0.000 1.017 84 S CB 1.045 64.264 63.200 0.032 0.000 1.077 84 S HN 0.126 nan 8.310 nan 0.000 0.517 85 Y N 1.591 121.769 120.300 -0.204 0.000 2.618 85 Y HA 0.117 4.667 4.550 0.000 0.000 0.351 85 Y C 2.215 177.771 175.900 -0.573 0.000 1.221 85 Y CA 0.048 57.886 58.100 -0.437 0.000 1.248 85 Y CB -1.810 36.546 38.460 -0.173 0.000 1.119 85 Y HN 0.979 nan 8.280 nan 0.000 0.483 86 A N 0.189 122.861 122.820 -0.245 0.000 1.968 86 A HA -0.452 3.869 4.320 0.001 0.000 0.313 86 A C 2.422 179.959 177.584 -0.079 0.000 3.798 86 A CA 2.659 54.631 52.037 -0.108 0.000 0.884 86 A CB -1.640 17.345 19.000 -0.025 0.000 0.820 86 A HN 0.585 nan 8.150 nan 0.000 0.616 87 A N -1.572 121.189 122.820 -0.099 0.000 1.872 87 A HA 0.235 4.555 4.320 0.001 0.000 0.214 87 A C 2.154 179.702 177.584 -0.059 0.000 1.187 87 A CA 1.522 53.521 52.037 -0.063 0.000 0.614 87 A CB -0.430 18.502 19.000 -0.114 0.000 0.826 87 A HN 0.675 nan 8.150 nan 0.000 0.442 88 L N -0.338 120.830 121.223 -0.092 0.000 2.209 88 L HA -0.002 4.339 4.340 0.001 0.000 0.207 88 L C 0.638 177.518 176.870 0.017 0.000 1.094 88 L CA 0.300 55.129 54.840 -0.017 0.000 0.790 88 L CB -0.676 41.408 42.059 0.042 0.000 0.932 88 L HN 0.140 nan 8.230 nan 0.000 0.447 89 T N 0.850 115.392 114.554 -0.020 0.000 2.871 89 T HA 0.229 4.579 4.350 0.001 0.000 0.296 89 T C 1.128 175.847 174.700 0.032 0.000 0.998 89 T CA 0.952 63.068 62.100 0.026 0.000 1.162 89 T CB 0.626 69.491 68.868 -0.006 0.000 0.947 89 T HN 0.605 nan 8.240 nan 0.000 0.536 90 G N 2.356 111.187 108.800 0.051 0.000 2.179 90 G HA2 -0.127 3.833 3.960 0.001 0.000 0.260 90 G HA3 -0.127 3.833 3.960 0.001 0.000 0.260 90 G C 0.279 175.214 174.900 0.059 0.000 0.977 90 G CA -0.126 45.004 45.100 0.050 0.000 0.641 90 G HN 1.221 nan 8.290 nan 0.000 0.533 91 A N 0.378 123.235 122.820 0.062 0.000 2.451 91 A HA 0.538 4.858 4.320 0.001 0.000 0.266 91 A C 1.211 178.859 177.584 0.106 0.000 1.119 91 A CA 0.663 52.745 52.037 0.074 0.000 0.786 91 A CB 0.261 19.297 19.000 0.060 0.000 1.061 91 A HN 0.261 nan 8.150 nan 0.000 0.503 92 D N 0.709 121.189 120.400 0.134 0.000 2.183 92 D HA -0.029 4.612 4.640 0.001 0.000 0.203 92 D C 0.329 176.803 176.300 0.290 0.000 0.969 92 D CA 1.285 55.411 54.000 0.210 0.000 0.842 92 D CB 0.272 41.189 40.800 0.196 0.000 0.957 92 D HN 0.521 nan 8.370 nan 0.000 0.484 93 C N 0.404 119.831 119.300 0.212 0.000 2.880 93 C HA 0.510 4.971 4.460 0.001 0.000 0.320 93 C C -1.234 173.812 174.990 0.093 0.000 1.176 93 C CA -0.574 58.553 59.018 0.182 0.000 1.390 93 C CB 1.252 29.153 27.740 0.268 0.000 1.846 93 C HN -0.092 nan 8.230 nan 0.000 0.478 94 V N 6.820 126.751 119.914 0.028 0.000 2.407 94 V HA 0.474 4.595 4.120 0.001 0.000 0.291 94 V C -0.238 175.840 176.094 -0.027 0.000 1.018 94 V CA -0.222 62.080 62.300 0.003 0.000 0.842 94 V CB 1.421 33.233 31.823 -0.018 0.000 0.996 94 V HN 0.729 nan 8.190 nan 0.000 0.426 95 I N 5.338 125.910 120.570 0.003 0.000 2.330 95 I HA 0.408 4.579 4.170 0.001 0.000 0.289 95 I C -0.426 175.691 176.117 -0.000 0.000 1.001 95 I CA -0.745 60.550 61.300 -0.008 0.000 1.193 95 I CB 1.728 39.742 38.000 0.022 0.000 1.345 95 I HN 0.264 nan 8.210 nan 0.000 0.461 96 V N 5.363 125.265 119.914 -0.021 0.000 2.333 96 V HA 0.214 4.334 4.120 0.001 0.000 0.274 96 V C 0.986 177.082 176.094 0.003 0.000 1.028 96 V CA -0.211 62.088 62.300 -0.001 0.000 0.851 96 V CB 1.002 32.814 31.823 -0.019 0.000 1.000 96 V HN 0.920 nan 8.190 nan 0.000 0.456 97 T N 0.816 115.382 114.554 0.021 0.000 3.043 97 T HA 0.371 4.721 4.350 0.001 0.000 0.272 97 T C 0.748 175.462 174.700 0.023 0.000 0.990 97 T CA 0.425 62.536 62.100 0.018 0.000 0.897 97 T CB 0.427 69.302 68.868 0.012 0.000 1.111 97 T HN 0.761 nan 8.240 nan 0.000 0.529 98 A N 0.807 123.650 122.820 0.039 0.000 2.546 98 A HA 0.625 4.945 4.320 0.001 0.000 0.243 98 A C 1.031 178.640 177.584 0.042 0.000 1.063 98 A CA 0.574 52.638 52.037 0.045 0.000 0.757 98 A CB -0.850 18.206 19.000 0.092 0.000 0.991 98 A HN 1.500 nan 8.150 nan 0.000 0.503 99 G N 0.513 109.332 108.800 0.032 0.000 2.369 99 G HA2 0.335 4.296 3.960 0.001 0.000 0.307 99 G HA3 0.335 4.296 3.960 0.001 0.000 0.307 99 G C -0.970 173.943 174.900 0.022 0.000 1.327 99 G CA -0.867 44.258 45.100 0.042 0.000 0.963 99 G HN 0.854 nan 8.290 nan 0.000 0.590 100 L N 0.529 121.765 121.223 0.022 0.000 2.399 100 L HA 0.490 4.830 4.340 0.001 0.000 0.266 100 L C 2.003 178.880 176.870 0.011 0.000 1.114 100 L CA 0.013 54.836 54.840 -0.027 0.000 0.804 100 L CB 1.575 43.553 42.059 -0.136 0.000 1.146 100 L HN 0.970 nan 8.230 nan 0.000 0.451 101 T N -1.920 112.647 114.554 0.021 0.000 3.034 101 T HA 0.214 4.565 4.350 0.001 0.000 0.248 101 T C 0.636 175.469 174.700 0.222 0.000 1.040 101 T CA 0.111 62.282 62.100 0.118 0.000 1.107 101 T CB 0.410 69.318 68.868 0.066 0.000 0.932 101 T HN 0.525 nan 8.240 nan 0.000 0.474 102 K N 0.584 121.034 120.400 0.083 0.000 2.250 102 K HA 0.588 4.908 4.320 0.001 0.000 0.261 102 K C -2.783 173.755 176.600 -0.103 0.000 1.047 102 K CA -2.259 54.094 56.287 0.110 0.000 0.884 102 K CB -0.144 32.428 32.500 0.119 0.000 1.476 102 K HN -0.145 nan 8.250 nan 0.000 0.445 106 E N 0.700 120.963 120.200 0.105 0.000 2.499 106 E HA 0.224 4.575 4.350 0.001 0.000 0.199 106 E C -0.525 176.141 176.600 0.110 0.000 1.016 106 E CA -0.662 55.787 56.400 0.083 0.000 0.933 106 E CB 0.216 29.946 29.700 0.049 0.000 1.050 106 E HN 0.581 nan 8.360 nan 0.000 0.462 107 W N 2.275 123.568 121.300 -0.012 0.000 2.347 107 W HA 0.053 4.713 4.660 0.000 0.000 0.333 107 W C -0.072 176.436 176.519 -0.017 0.000 1.383 107 W CA 0.595 57.931 57.345 -0.015 0.000 1.283 107 W CB 0.626 30.078 29.460 -0.014 0.000 1.253 107 W HN -0.199 nan 8.180 nan 0.000 0.563 108 S N 5.670 120.908 115.700 -0.769 0.000 2.572 108 S HA 0.387 4.857 4.470 0.001 0.000 0.274 108 S C 0.675 174.728 174.600 -0.912 0.000 1.150 108 S CA -0.867 56.867 58.200 -0.778 0.000 0.944 108 S CB 1.022 64.015 63.200 -0.346 0.000 1.071 108 S HN 0.680 nan 8.310 nan 0.000 0.479 109 R N 2.678 122.629 120.500 -0.916 0.000 2.152 109 R HA -0.036 4.304 4.340 0.001 0.000 0.232 109 R C 1.180 177.312 176.300 -0.280 0.000 1.117 109 R CA 1.299 57.066 56.100 -0.555 0.000 0.981 109 R CB -0.298 29.770 30.300 -0.388 0.000 0.870 109 R HN 0.535 nan 8.270 nan 0.000 0.451 110 N N 0.896 119.447 118.700 -0.249 0.000 2.309 110 N HA -0.123 4.617 4.740 0.001 0.000 0.182 110 N C 0.926 176.384 175.510 -0.086 0.000 1.018 110 N CA 1.103 54.071 53.050 -0.137 0.000 0.876 110 N CB -0.218 38.196 38.487 -0.122 0.000 0.972 110 N HN 0.168 nan 8.380 nan 0.000 0.434 111 D N 0.307 120.642 120.400 -0.110 0.000 2.310 111 D HA -0.031 4.610 4.640 0.001 0.000 0.212 111 D C 1.661 178.028 176.300 0.110 0.000 0.965 111 D CA 0.354 54.347 54.000 -0.012 0.000 0.879 111 D CB 0.031 40.806 40.800 -0.041 0.000 0.921 111 D HN 0.325 nan 8.370 nan 0.000 0.510 112 L N 0.159 121.412 121.223 0.050 0.000 2.478 112 L HA -0.033 4.308 4.340 0.001 0.000 0.223 112 L C 2.157 179.147 176.870 0.199 0.000 1.140 112 L CA -0.157 54.776 54.840 0.155 0.000 0.842 112 L CB -0.184 41.901 42.059 0.042 0.000 0.953 112 L HN 0.023 nan 8.230 nan 0.000 0.452 113 L N 2.065 123.343 121.223 0.092 0.000 1.978 113 L HA -0.162 4.178 4.340 0.001 0.000 0.218 113 L C -0.257 176.626 176.870 0.022 0.000 1.075 113 L CA 2.381 57.245 54.840 0.040 0.000 0.767 113 L CB -1.492 40.565 42.059 -0.003 0.000 0.890 113 L HN 0.139 nan 8.230 nan 0.000 0.434 114 P HA -0.173 nan 4.420 nan 0.000 0.225 114 P C 1.428 178.565 177.300 -0.272 0.000 1.148 114 P CA 1.618 64.597 63.100 -0.202 0.000 0.779 114 P CB -0.168 31.329 31.700 -0.339 0.000 0.780 115 F N 0.317 120.260 119.950 -0.011 0.000 2.446 115 F HA 0.099 4.626 4.527 0.000 0.000 0.292 115 F C 2.021 177.821 175.800 0.000 0.000 1.096 115 F CA 0.705 58.703 58.000 -0.003 0.000 1.438 115 F CB -0.725 38.275 39.000 0.000 0.000 1.107 115 F HN -0.118 nan 8.300 nan 0.000 0.546 116 N N -0.916 117.892 118.700 0.180 0.000 2.282 116 N HA 0.021 4.762 4.740 0.001 0.000 0.185 116 N C 1.684 177.224 175.510 0.049 0.000 1.099 116 N CA 0.404 53.516 53.050 0.103 0.000 0.878 116 N CB -0.079 38.460 38.487 0.087 0.000 0.993 116 N HN -0.013 nan 8.380 nan 0.000 0.481 117 S N 1.216 116.931 115.700 0.027 0.000 2.353 117 S HA -0.148 4.322 4.470 0.001 0.000 0.222 117 S C 1.833 176.433 174.600 -0.001 0.000 1.035 117 S CA 1.193 59.393 58.200 0.000 0.000 1.025 117 S CB -0.005 63.185 63.200 -0.016 0.000 0.902 117 S HN 0.378 nan 8.310 nan 0.000 0.440 118 K N 0.526 120.928 120.400 0.003 0.000 2.032 118 K HA -0.138 4.182 4.320 0.001 0.000 0.209 118 K C 1.890 178.505 176.600 0.025 0.000 1.048 118 K CA 1.438 57.729 56.287 0.007 0.000 0.927 118 K CB -0.275 32.230 32.500 0.008 0.000 0.712 118 K HN 0.179 nan 8.250 nan 0.000 0.441 119 I N 1.648 122.245 120.570 0.046 0.000 2.127 119 I HA -0.307 3.863 4.170 0.001 0.000 0.241 119 I C 2.214 178.362 176.117 0.052 0.000 1.075 119 I CA 1.076 62.418 61.300 0.071 0.000 1.334 119 I CB -0.379 37.670 38.000 0.082 0.000 1.040 119 I HN 0.219 nan 8.210 nan 0.000 0.405 120 I N 0.159 120.744 120.570 0.025 0.000 2.226 120 I HA -0.272 3.898 4.170 0.001 0.000 0.245 120 I C 2.645 178.742 176.117 -0.033 0.000 1.100 120 I CA 1.386 62.682 61.300 -0.006 0.000 1.374 120 I CB -1.144 36.841 38.000 -0.024 0.000 1.057 120 I HN 0.330 nan 8.210 nan 0.000 0.413 121 R N 0.881 121.363 120.500 -0.030 0.000 2.073 121 R HA -0.223 4.117 4.340 0.001 0.000 0.234 121 R C 2.278 178.540 176.300 -0.064 0.000 1.134 121 R CA 1.883 57.954 56.100 -0.048 0.000 0.952 121 R CB -0.194 30.085 30.300 -0.035 0.000 0.850 121 R HN 0.395 nan 8.270 nan 0.000 0.433 122 E N 0.052 120.226 120.200 -0.044 0.000 2.051 122 E HA -0.209 4.142 4.350 0.001 0.000 0.192 122 E C 1.827 178.315 176.600 -0.188 0.000 0.991 122 E CA 1.419 57.774 56.400 -0.075 0.000 0.799 122 E CB -0.019 29.692 29.700 0.017 0.000 0.748 122 E HN 0.247 nan 8.360 nan 0.000 0.449 123 I N 1.126 121.629 120.570 -0.112 0.000 2.208 123 I HA -0.176 3.994 4.170 0.001 0.000 0.245 123 I C 2.464 178.463 176.117 -0.197 0.000 1.097 123 I CA 1.669 62.872 61.300 -0.161 0.000 1.363 123 I CB -1.217 36.786 38.000 0.005 0.000 1.051 123 I HN 0.239 nan 8.210 nan 0.000 0.413 124 G N -0.609 108.107 108.800 -0.139 0.000 2.442 124 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 124 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 124 G C 1.580 176.387 174.900 -0.155 0.000 1.141 124 G CA 0.550 45.569 45.100 -0.134 0.000 0.763 124 G HN 0.450 nan 8.290 nan 0.000 0.554 125 Q N 0.027 119.724 119.800 -0.172 0.000 2.170 125 Q HA -0.039 4.301 4.340 0.001 0.000 0.203 125 Q C 2.377 178.234 176.000 -0.239 0.000 0.976 125 Q CA 0.962 56.657 55.803 -0.179 0.000 0.858 125 Q CB -0.100 28.544 28.738 -0.158 0.000 0.907 125 Q HN 0.434 nan 8.270 nan 0.000 0.433 126 N N 0.349 118.854 118.700 -0.325 0.000 2.300 126 N HA -0.026 4.714 4.740 0.001 0.000 0.179 126 N C 1.768 177.179 175.510 -0.165 0.000 1.016 126 N CA 0.754 53.605 53.050 -0.332 0.000 0.876 126 N CB 0.149 38.217 38.487 -0.698 0.000 0.979 126 N HN 0.261 nan 8.380 nan 0.000 0.432 127 I N 1.594 122.074 120.570 -0.151 0.000 2.252 127 I HA -0.252 3.918 4.170 0.001 0.000 0.245 127 I C 2.574 178.638 176.117 -0.089 0.000 1.102 127 I CA 1.014 62.269 61.300 -0.076 0.000 1.385 127 I CB -0.177 37.772 38.000 -0.085 0.000 1.064 127 I HN 0.097 nan 8.210 nan 0.000 0.414 128 K N 1.604 121.927 120.400 -0.128 0.000 2.063 128 K HA -0.274 4.046 4.320 0.001 0.000 0.208 128 K C 2.224 178.724 176.600 -0.167 0.000 1.048 128 K CA 1.770 57.982 56.287 -0.125 0.000 0.928 128 K CB -0.071 32.353 32.500 -0.127 0.000 0.713 128 K HN 0.151 nan 8.250 nan 0.000 0.442 129 K N -0.731 119.502 120.400 -0.280 0.000 2.062 129 K HA -0.135 4.185 4.320 0.001 0.000 0.205 129 K C 1.503 177.802 176.600 -0.500 0.000 1.051 129 K CA 1.471 57.471 56.287 -0.478 0.000 0.941 129 K CB 0.010 32.038 32.500 -0.786 0.000 0.719 129 K HN 0.271 nan 8.250 nan 0.000 0.440 130 Y N -0.829 119.438 120.300 -0.055 0.000 2.535 130 Y HA 0.139 4.689 4.550 0.000 0.000 0.266 130 Y C 0.643 176.531 175.900 -0.021 0.000 1.088 130 Y CA -0.663 57.417 58.100 -0.032 0.000 1.285 130 Y CB 0.805 39.248 38.460 -0.029 0.000 1.166 130 Y HN 0.143 nan 8.280 nan 0.000 0.525 131 C N -0.957 118.405 119.300 0.102 0.000 2.880 131 C HA 0.419 4.880 4.460 0.001 0.000 0.320 131 C C 0.577 175.584 174.990 0.028 0.000 1.176 131 C CA -1.741 57.318 59.018 0.067 0.000 1.390 131 C CB 1.616 29.400 27.740 0.073 0.000 1.846 131 C HN 0.575 nan 8.230 nan 0.000 0.478 132 K N 0.112 120.535 120.400 0.037 0.000 2.671 132 K HA -0.272 4.049 4.320 0.001 0.000 0.238 132 K C 0.871 177.530 176.600 0.098 0.000 0.912 132 K CA 1.737 58.062 56.287 0.064 0.000 0.712 132 K CB -1.030 31.511 32.500 0.068 0.000 1.237 132 K HN 0.927 nan 8.250 nan 0.000 0.460 133 T N -0.645 113.954 114.554 0.075 0.000 2.754 133 T HA 0.308 4.658 4.350 0.001 0.000 0.286 133 T C -0.632 174.110 174.700 0.069 0.000 0.997 133 T CA -0.632 61.525 62.100 0.095 0.000 0.982 133 T CB 0.354 69.257 68.868 0.058 0.000 1.027 133 T HN 0.179 nan 8.240 nan 0.000 0.529 134 F N 2.819 122.650 119.950 -0.199 0.000 2.411 134 F HA 0.589 5.116 4.527 0.001 0.000 0.352 134 F C -0.978 174.662 175.800 -0.266 0.000 1.123 134 F CA -1.571 56.167 58.000 -0.438 0.000 1.044 134 F CB 0.343 38.600 39.000 -1.237 0.000 1.135 134 F HN 0.299 nan 8.300 nan 0.000 0.461 135 I N 7.347 127.536 120.570 -0.636 0.000 2.336 135 I HA 0.323 4.493 4.170 0.001 0.000 0.292 135 I C -0.370 175.372 176.117 -0.625 0.000 0.991 135 I CA -0.337 60.677 61.300 -0.477 0.000 1.227 135 I CB 1.211 39.021 38.000 -0.317 0.000 1.366 135 I HN 0.405 nan 8.210 nan 0.000 0.466 136 I N 6.744 127.085 120.570 -0.381 0.000 2.390 136 I HA 0.327 4.497 4.170 0.001 0.000 0.283 136 I C -0.531 175.482 176.117 -0.173 0.000 1.016 136 I CA -0.755 60.376 61.300 -0.282 0.000 1.151 136 I CB 1.276 39.192 38.000 -0.140 0.000 1.293 136 I HN 0.185 nan 8.210 nan 0.000 0.458 137 V N 7.258 127.064 119.914 -0.179 0.000 2.607 137 V HA 0.206 4.327 4.120 0.001 0.000 0.289 137 V C 0.715 176.757 176.094 -0.086 0.000 1.053 137 V CA -0.077 62.145 62.300 -0.130 0.000 0.996 137 V CB 1.980 33.705 31.823 -0.163 0.000 0.995 137 V HN 0.599 nan 8.190 nan 0.000 0.476 138 V N 1.691 121.575 119.914 -0.050 0.000 3.251 138 V HA 0.042 4.163 4.120 0.001 0.000 0.239 138 V C 1.003 177.098 176.094 0.002 0.000 1.332 138 V CA 0.398 62.683 62.300 -0.025 0.000 1.224 138 V CB 0.609 32.428 31.823 -0.006 0.000 1.004 138 V HN 0.925 nan 8.190 nan 0.000 0.464 139 T N 2.912 117.469 114.554 0.004 0.000 2.923 139 T HA 0.007 4.357 4.350 0.001 0.000 0.304 139 T C 0.176 174.895 174.700 0.032 0.000 1.044 139 T CA 0.675 62.790 62.100 0.025 0.000 1.141 139 T CB -0.056 68.822 68.868 0.016 0.000 1.023 139 T HN 0.233 nan 8.240 nan 0.000 0.533 140 N N 3.556 122.293 118.700 0.061 0.000 2.495 140 N HA 0.292 5.033 4.740 0.001 0.000 0.280 140 N C -2.477 173.052 175.510 0.031 0.000 1.168 140 N CA -1.832 51.254 53.050 0.060 0.000 0.978 140 N CB 1.144 39.683 38.487 0.087 0.000 1.191 140 N HN 0.339 nan 8.380 nan 0.000 0.497 141 P HA -0.017 nan 4.420 nan 0.000 0.275 141 P C 1.380 178.689 177.300 0.016 0.000 1.276 141 P CA -0.284 62.817 63.100 0.001 0.000 0.782 141 P CB 0.716 32.399 31.700 -0.028 0.000 0.851 142 L N 4.403 125.658 121.223 0.053 0.000 2.017 142 L HA -0.257 4.083 4.340 0.001 0.000 0.234 142 L C 1.502 178.370 176.870 -0.004 0.000 1.097 142 L CA 2.433 57.292 54.840 0.032 0.000 0.816 142 L CB -1.113 40.988 42.059 0.069 0.000 0.914 142 L HN 0.384 nan 8.230 nan 0.000 0.444 143 D N -1.027 119.387 120.400 0.024 0.000 2.182 143 D HA -0.208 4.432 4.640 0.001 0.000 0.201 143 D C 2.195 178.500 176.300 0.009 0.000 0.986 143 D CA 1.561 55.578 54.000 0.028 0.000 0.847 143 D CB -0.180 40.650 40.800 0.049 0.000 0.942 143 D HN 0.566 nan 8.370 nan 0.000 0.467 144 C N 0.847 120.145 119.300 -0.004 0.000 2.466 144 C HA -0.064 4.396 4.460 0.001 0.000 0.278 144 C C 2.656 177.619 174.990 -0.045 0.000 1.288 144 C CA 0.252 59.263 59.018 -0.011 0.000 1.722 144 C CB -0.755 26.977 27.740 -0.013 0.000 2.017 144 C HN 0.215 nan 8.230 nan 0.000 0.488 145 M N 0.701 120.267 119.600 -0.056 0.000 2.279 145 M HA -0.056 4.424 4.480 0.001 0.000 0.264 145 M C 2.057 178.258 176.300 -0.165 0.000 1.062 145 M CA 1.241 56.492 55.300 -0.082 0.000 1.099 145 M CB -1.362 31.205 32.600 -0.055 0.000 1.394 145 M HN 0.315 nan 8.290 nan 0.000 0.426 146 V N 0.279 120.053 119.914 -0.233 0.000 2.343 146 V HA -0.263 3.857 4.120 0.001 0.000 0.247 146 V C 2.479 178.174 176.094 -0.665 0.000 1.051 146 V CA 1.753 63.767 62.300 -0.477 0.000 1.036 146 V CB -0.799 30.688 31.823 -0.560 0.000 0.654 146 V HN 0.471 nan 8.190 nan 0.000 0.451 147 K N 0.014 120.172 120.400 -0.404 0.000 2.057 147 K HA -0.141 4.180 4.320 0.001 0.000 0.206 147 K C 2.090 178.632 176.600 -0.096 0.000 1.050 147 K CA 1.488 57.690 56.287 -0.142 0.000 0.935 147 K CB -0.151 32.432 32.500 0.138 0.000 0.715 147 K HN 0.319 nan 8.250 nan 0.000 0.439 148 V N 1.402 121.258 119.914 -0.097 0.000 2.295 148 V HA -0.277 3.843 4.120 0.001 0.000 0.246 148 V C 2.420 178.453 176.094 -0.101 0.000 1.049 148 V CA 1.941 64.199 62.300 -0.071 0.000 1.024 148 V CB -0.427 31.361 31.823 -0.059 0.000 0.648 148 V HN 0.454 nan 8.190 nan 0.000 0.447 149 M N -0.120 119.387 119.600 -0.155 0.000 2.108 149 M HA -0.183 4.297 4.480 0.001 0.000 0.261 149 M C 2.165 178.367 176.300 -0.163 0.000 1.066 149 M CA 2.081 57.282 55.300 -0.165 0.000 1.107 149 M CB -1.092 31.384 32.600 -0.207 0.000 1.356 149 M HN 0.452 nan 8.290 nan 0.000 0.406 150 C N 0.482 119.660 119.300 -0.203 0.000 2.432 150 C HA -0.151 4.310 4.460 0.001 0.000 0.277 150 C C 2.383 177.344 174.990 -0.048 0.000 1.249 150 C CA 1.660 60.611 59.018 -0.112 0.000 1.725 150 C CB -1.151 26.581 27.740 -0.012 0.000 2.028 150 C HN 0.679 nan 8.230 nan 0.000 0.477 151 E N 0.511 120.693 120.200 -0.030 0.000 2.031 151 E HA -0.145 4.205 4.350 0.001 0.000 0.193 151 E C 2.438 179.011 176.600 -0.045 0.000 0.994 151 E CA 1.485 57.873 56.400 -0.020 0.000 0.800 151 E CB -0.316 29.381 29.700 -0.006 0.000 0.752 151 E HN 0.741 nan 8.360 nan 0.000 0.447 152 A N 1.233 124.017 122.820 -0.061 0.000 1.898 152 A HA -0.181 4.139 4.320 0.001 0.000 0.216 152 A C 2.318 179.850 177.584 -0.087 0.000 1.181 152 A CA 1.927 53.920 52.037 -0.073 0.000 0.620 152 A CB -0.540 18.411 19.000 -0.080 0.000 0.819 152 A HN 0.327 nan 8.150 nan 0.000 0.442 153 S N -1.847 113.798 115.700 -0.093 0.000 2.414 153 S HA 0.306 4.777 4.470 0.001 0.000 0.227 153 S C 1.663 176.216 174.600 -0.079 0.000 1.022 153 S CA 1.301 59.443 58.200 -0.096 0.000 0.958 153 S CB -0.569 62.569 63.200 -0.104 0.000 0.797 153 S HN 1.953 nan 8.310 nan 0.000 0.493 154 G N 1.123 109.882 108.800 -0.068 0.000 2.155 154 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 154 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 154 G C 0.274 175.144 174.900 -0.051 0.000 0.983 154 G CA 0.426 45.492 45.100 -0.056 0.000 0.676 154 G HN 1.630 nan 8.290 nan 0.000 0.528 155 V N -2.049 117.833 119.914 -0.053 0.000 3.051 155 V HA 0.646 4.767 4.120 0.001 0.000 0.306 155 V C -0.996 175.077 176.094 -0.034 0.000 1.083 155 V CA -1.885 60.392 62.300 -0.039 0.000 1.104 155 V CB 0.429 32.224 31.823 -0.045 0.000 1.027 155 V HN 0.097 nan 8.190 nan 0.000 0.483 156 P HA 0.118 nan 4.420 nan 0.000 0.267 156 P C 1.161 178.448 177.300 -0.020 0.000 1.200 156 P CA 0.644 63.731 63.100 -0.022 0.000 0.772 156 P CB 0.390 32.098 31.700 0.013 0.000 0.855 157 T N -1.815 112.688 114.554 -0.086 0.000 2.977 157 T HA -0.168 4.182 4.350 0.001 0.000 0.271 157 T C 1.161 175.909 174.700 0.080 0.000 1.105 157 T CA 1.216 63.266 62.100 -0.083 0.000 1.116 157 T CB -0.774 67.809 68.868 -0.475 0.000 0.878 157 T HN 0.490 nan 8.240 nan 0.000 0.509 158 N N 0.383 119.136 118.700 0.089 0.000 2.412 158 N HA -0.002 4.739 4.740 0.001 0.000 0.184 158 N C 1.108 176.759 175.510 0.235 0.000 1.101 158 N CA 0.173 53.319 53.050 0.160 0.000 0.881 158 N CB -0.166 38.402 38.487 0.135 0.000 0.969 158 N HN 0.324 nan 8.380 nan 0.000 0.459 159 M N 0.898 120.597 119.600 0.165 0.000 2.475 159 M HA 0.396 4.876 4.480 0.001 0.000 0.261 159 M C 0.040 176.249 176.300 -0.152 0.000 1.177 159 M CA -0.202 55.208 55.300 0.184 0.000 0.979 159 M CB -0.213 32.464 32.600 0.127 0.000 1.482 159 M HN 0.162 nan 8.290 nan 0.000 0.484 160 I N 0.586 121.066 120.570 -0.150 0.000 2.692 160 I HA 0.561 4.731 4.170 0.001 0.000 0.293 160 I C -1.407 174.622 176.117 -0.148 0.000 1.200 160 I CA -0.533 60.582 61.300 -0.308 0.000 1.036 160 I CB 1.887 39.774 38.000 -0.189 0.000 1.258 160 I HN 0.349 nan 8.210 nan 0.000 0.421 161 C N 3.429 122.553 119.300 -0.293 0.000 3.320 161 C HA 0.979 5.440 4.460 0.001 0.000 0.335 161 C C -0.164 174.730 174.990 -0.161 0.000 1.430 161 C CA -0.334 58.628 59.018 -0.093 0.000 1.271 161 C CB 0.916 28.654 27.740 -0.003 0.000 1.609 161 C HN 1.044 nan 8.230 nan 0.000 0.457 162 G N 1.149 109.908 108.800 -0.069 0.000 2.513 162 G HA2 0.599 4.559 3.960 0.001 0.000 0.317 162 G HA3 0.599 4.559 3.960 0.001 0.000 0.317 162 G C -0.789 174.079 174.900 -0.053 0.000 1.277 162 G CA -0.404 44.644 45.100 -0.087 0.000 0.955 162 G HN 0.965 nan 8.290 nan 0.000 0.484 163 M N 2.637 122.197 119.600 -0.067 0.000 2.180 163 M HA 0.605 5.085 4.480 0.001 0.000 0.358 163 M C 0.335 176.555 176.300 -0.135 0.000 1.233 163 M CA -0.078 55.185 55.300 -0.062 0.000 1.114 163 M CB 0.942 33.518 32.600 -0.040 0.000 1.594 163 M HN 0.827 nan 8.290 nan 0.000 0.467 164 A N 3.790 126.510 122.820 -0.166 0.000 2.373 164 A HA 0.037 4.358 4.320 0.001 0.000 0.190 164 A C 1.476 178.935 177.584 -0.207 0.000 1.544 164 A CA 0.279 52.087 52.037 -0.381 0.000 1.699 164 A CB -0.774 17.953 19.000 -0.454 0.000 1.614 164 A HN 0.742 nan 8.150 nan 0.000 0.667 165 C N 0.998 120.257 119.300 -0.068 0.000 2.410 165 C HA -0.057 4.404 4.460 0.001 0.000 0.281 165 C C 2.610 177.613 174.990 0.022 0.000 1.318 165 C CA 1.740 60.766 59.018 0.014 0.000 1.776 165 C CB -1.322 26.441 27.740 0.038 0.000 1.942 165 C HN 0.680 nan 8.230 nan 0.000 0.508 166 M N -0.015 119.588 119.600 0.004 0.000 2.229 166 M HA -0.110 4.371 4.480 0.001 0.000 0.264 166 M C 2.024 178.330 176.300 0.011 0.000 1.063 166 M CA 1.504 56.814 55.300 0.016 0.000 1.114 166 M CB -0.185 32.426 32.600 0.017 0.000 1.387 166 M HN 0.383 nan 8.290 nan 0.000 0.420 167 L N 0.735 121.953 121.223 -0.008 0.000 2.027 167 L HA -0.164 4.176 4.340 0.001 0.000 0.206 167 L C 1.712 178.600 176.870 0.029 0.000 1.074 167 L CA 2.039 56.880 54.840 0.001 0.000 0.745 167 L CB -0.933 41.117 42.059 -0.016 0.000 0.898 167 L HN 0.260 nan 8.230 nan 0.000 0.433 168 D N -0.637 119.800 120.400 0.061 0.000 2.117 168 D HA -0.154 4.486 4.640 0.001 0.000 0.197 168 D C 2.186 178.540 176.300 0.090 0.000 0.987 168 D CA 1.656 55.714 54.000 0.097 0.000 0.829 168 D CB -0.078 40.804 40.800 0.137 0.000 0.961 168 D HN 0.381 nan 8.370 nan 0.000 0.460 169 S N 0.174 115.936 115.700 0.103 0.000 2.402 169 S HA -0.052 4.418 4.470 0.001 0.000 0.229 169 S C 2.093 176.746 174.600 0.088 0.000 1.021 169 S CA 0.996 59.292 58.200 0.160 0.000 0.974 169 S CB -0.368 62.901 63.200 0.116 0.000 0.800 169 S HN 0.397 nan 8.310 nan 0.000 0.484 170 G N 1.739 110.549 108.800 0.017 0.000 2.422 170 G HA2 -0.189 3.771 3.960 0.001 0.000 0.218 170 G HA3 -0.189 3.771 3.960 0.001 0.000 0.218 170 G C 1.515 176.336 174.900 -0.131 0.000 1.146 170 G CA 0.404 45.478 45.100 -0.044 0.000 0.769 170 G HN 0.395 nan 8.290 nan 0.000 0.547 171 R N -0.970 119.437 120.500 -0.154 0.000 2.066 171 R HA 0.031 4.371 4.340 0.001 0.000 0.232 171 R C 2.286 178.285 176.300 -0.503 0.000 1.131 171 R CA 1.009 56.850 56.100 -0.430 0.000 0.955 171 R CB -0.596 29.553 30.300 -0.252 0.000 0.851 171 R HN 0.290 nan 8.270 nan 0.000 0.432 172 F N 2.164 121.961 119.950 -0.255 0.000 2.065 172 F HA -0.219 4.308 4.527 0.001 0.000 0.298 172 F C 2.064 177.798 175.800 -0.110 0.000 1.112 172 F CA 1.673 59.626 58.000 -0.080 0.000 1.212 172 F CB -0.394 38.604 39.000 -0.004 0.000 0.975 172 F HN -0.114 nan 8.300 nan 0.000 0.476 173 R N -0.595 119.876 120.500 -0.048 0.000 2.096 173 R HA -0.178 4.162 4.340 0.001 0.000 0.235 173 R C 2.279 178.494 176.300 -0.142 0.000 1.127 173 R CA 1.448 57.459 56.100 -0.150 0.000 0.968 173 R CB -0.408 29.822 30.300 -0.117 0.000 0.861 173 R HN 0.088 nan 8.270 nan 0.000 0.440 174 R N 0.254 120.625 120.500 -0.214 0.000 2.081 174 R HA -0.150 4.190 4.340 0.001 0.000 0.235 174 R C 1.670 177.927 176.300 -0.071 0.000 1.131 174 R CA 1.648 57.630 56.100 -0.197 0.000 0.960 174 R CB -0.530 29.583 30.300 -0.311 0.000 0.856 174 R HN 0.223 nan 8.270 nan 0.000 0.436 175 Y N -0.613 119.696 120.300 0.014 0.000 2.200 175 Y HA -0.070 4.481 4.550 0.001 0.000 0.290 175 Y C 2.347 178.260 175.900 0.021 0.000 1.137 175 Y CA 0.782 58.905 58.100 0.039 0.000 1.163 175 Y CB -0.890 37.618 38.460 0.080 0.000 0.988 175 Y HN -0.131 nan 8.280 nan 0.000 0.518 176 V N -0.057 119.929 119.914 0.121 0.000 2.358 176 V HA -0.279 3.842 4.120 0.001 0.000 0.246 176 V C 2.582 178.649 176.094 -0.046 0.000 1.047 176 V CA 1.605 63.900 62.300 -0.007 0.000 1.035 176 V CB -1.395 30.331 31.823 -0.161 0.000 0.658 176 V HN 0.419 nan 8.190 nan 0.000 0.452 177 A N -0.094 122.693 122.820 -0.056 0.000 1.908 177 A HA -0.279 4.041 4.320 0.001 0.000 0.218 177 A C 1.989 179.562 177.584 -0.018 0.000 1.181 177 A CA 2.183 54.184 52.037 -0.059 0.000 0.627 177 A CB -0.615 18.350 19.000 -0.058 0.000 0.818 177 A HN 0.544 nan 8.150 nan 0.000 0.445 178 D N -0.199 120.217 120.400 0.027 0.000 2.144 178 D HA 0.011 4.652 4.640 0.001 0.000 0.200 178 D C 2.191 178.516 176.300 0.042 0.000 0.978 178 D CA 1.393 55.422 54.000 0.048 0.000 0.833 178 D CB -0.364 40.494 40.800 0.095 0.000 0.961 178 D HN 0.430 nan 8.370 nan 0.000 0.470 179 A N 0.209 123.056 122.820 0.045 0.000 1.969 179 A HA -0.034 4.287 4.320 0.001 0.000 0.218 179 A C 2.136 179.730 177.584 0.017 0.000 1.169 179 A CA 0.761 52.820 52.037 0.037 0.000 0.635 179 A CB -0.367 18.660 19.000 0.045 0.000 0.810 179 A HN 0.228 nan 8.150 nan 0.000 0.445 180 L N -1.251 119.960 121.223 -0.020 0.000 2.616 180 L HA 0.127 4.468 4.340 0.001 0.000 0.229 180 L C 0.461 177.331 176.870 -0.000 0.000 1.110 180 L CA 0.323 55.144 54.840 -0.032 0.000 0.884 180 L CB 0.080 42.035 42.059 -0.173 0.000 1.115 180 L HN 0.250 nan 8.230 nan 0.000 0.481 181 S N 0.260 115.961 115.700 0.001 0.000 3.749 181 S HA -0.109 4.362 4.470 0.001 0.000 0.348 181 S C -0.054 174.548 174.600 0.003 0.000 1.045 181 S CA 0.663 58.869 58.200 0.011 0.000 1.051 181 S CB -1.914 61.302 63.200 0.027 0.000 0.898 181 S HN 0.394 nan 8.310 nan 0.000 0.472 182 V N -2.399 117.504 119.914 -0.019 0.000 3.102 182 V HA 0.942 5.063 4.120 0.001 0.000 0.312 182 V C 0.429 176.504 176.094 -0.031 0.000 1.135 182 V CA -0.567 61.719 62.300 -0.023 0.000 1.022 182 V CB 1.925 33.722 31.823 -0.044 0.000 1.056 182 V HN 0.417 nan 8.190 nan 0.000 0.436 183 S N 2.176 117.860 115.700 -0.027 0.000 2.562 183 S HA 0.350 4.820 4.470 0.001 0.000 0.281 183 S C -1.001 173.572 174.600 -0.045 0.000 1.333 183 S CA -0.451 57.731 58.200 -0.029 0.000 1.052 183 S CB 0.912 64.099 63.200 -0.022 0.000 0.884 183 S HN 0.850 nan 8.310 nan 0.000 0.506 184 P HA -0.087 nan 4.420 nan 0.000 0.230 184 P C 1.205 178.471 177.300 -0.057 0.000 1.158 184 P CA 0.501 63.562 63.100 -0.064 0.000 0.769 184 P CB 0.073 31.733 31.700 -0.066 0.000 0.807 185 R N 1.595 122.070 120.500 -0.042 0.000 2.105 185 R HA -0.119 4.222 4.340 0.001 0.000 0.239 185 R C 1.275 177.554 176.300 -0.035 0.000 1.135 185 R CA 1.794 57.875 56.100 -0.033 0.000 0.967 185 R CB -1.403 28.883 30.300 -0.023 0.000 0.861 185 R HN 0.021 nan 8.270 nan 0.000 0.442 186 D N -0.234 120.141 120.400 -0.041 0.000 2.325 186 D HA 0.097 4.738 4.640 0.001 0.000 0.225 186 D C -0.610 175.646 176.300 -0.072 0.000 1.096 186 D CA 0.151 54.125 54.000 -0.043 0.000 0.844 186 D CB 0.621 41.403 40.800 -0.029 0.000 0.925 186 D HN -0.003 nan 8.370 nan 0.000 0.513 187 V N 1.602 121.461 119.914 -0.091 0.000 2.347 187 V HA 0.185 4.305 4.120 0.001 0.000 0.280 187 V C -0.211 175.812 176.094 -0.117 0.000 1.021 187 V CA -0.661 61.559 62.300 -0.134 0.000 0.847 187 V CB 1.670 33.395 31.823 -0.163 0.000 0.990 187 V HN -0.149 nan 8.190 nan 0.000 0.444 188 Q N 3.826 123.560 119.800 -0.110 0.000 2.430 188 Q HA 0.715 5.055 4.340 0.001 0.000 0.245 188 Q C -0.176 175.750 176.000 -0.124 0.000 1.021 188 Q CA 0.178 55.934 55.803 -0.079 0.000 0.867 188 Q CB 1.679 30.399 28.738 -0.030 0.000 1.210 188 Q HN 0.898 nan 8.270 nan 0.000 0.487 189 A N 2.114 124.835 122.820 -0.165 0.000 2.356 189 A HA 0.856 5.176 4.320 0.001 0.000 0.310 189 A C -0.570 177.021 177.584 0.012 0.000 1.075 189 A CA -0.579 51.279 52.037 -0.297 0.000 0.746 189 A CB 1.411 19.915 19.000 -0.825 0.000 1.221 189 A HN 0.470 nan 8.150 nan 0.000 0.443 190 T N 1.366 116.033 114.554 0.188 0.000 2.861 190 T HA 0.573 4.923 4.350 0.001 0.000 0.287 190 T C -0.834 174.056 174.700 0.318 0.000 1.003 190 T CA -0.339 61.896 62.100 0.224 0.000 0.977 190 T CB 1.527 70.443 68.868 0.081 0.000 0.996 190 T HN 0.497 nan 8.240 nan 0.000 0.448 191 V N 4.902 124.936 119.914 0.202 0.000 2.448 191 V HA 0.646 4.766 4.120 0.001 0.000 0.295 191 V C -0.001 176.138 176.094 0.075 0.000 1.025 191 V CA -0.778 61.585 62.300 0.106 0.000 0.859 191 V CB 1.170 33.027 31.823 0.058 0.000 0.988 191 V HN 0.822 nan 8.190 nan 0.000 0.431 192 I N 1.728 122.337 120.570 0.066 0.000 3.170 192 I HA 1.091 5.262 4.170 0.001 0.000 0.312 192 I C 0.428 176.621 176.117 0.126 0.000 1.085 192 I CA -0.354 60.985 61.300 0.066 0.000 0.999 192 I CB 2.211 40.204 38.000 -0.011 0.000 1.233 192 I HN 0.920 nan 8.210 nan 0.000 0.467 193 G N 1.521 110.422 108.800 0.168 0.000 2.512 193 G HA2 -0.108 3.853 3.960 0.001 0.000 0.210 193 G HA3 -0.108 3.853 3.960 0.001 0.000 0.210 193 G C -0.458 174.453 174.900 0.017 0.000 1.295 193 G CA -0.314 44.833 45.100 0.079 0.000 0.934 193 G HN 0.874 nan 8.290 nan 0.000 0.554 194 T N 0.646 115.175 114.554 -0.042 0.000 2.832 194 T HA 0.442 4.792 4.350 0.001 0.000 0.296 194 T C 0.269 174.999 174.700 0.049 0.000 0.968 194 T CA 0.270 62.365 62.100 -0.008 0.000 1.107 194 T CB 1.015 69.846 68.868 -0.061 0.000 0.916 194 T HN 0.805 nan 8.240 nan 0.000 0.517 195 H N 2.053 121.113 119.070 -0.016 0.000 3.232 195 H HA 0.492 5.048 4.556 0.001 0.000 0.254 195 H C 0.530 175.847 175.328 -0.017 0.000 1.213 195 H CA 0.969 57.016 56.048 -0.001 0.000 1.503 195 H CB -0.658 29.114 29.762 0.017 0.000 1.563 195 H HN 0.883 nan 8.280 nan 0.000 0.490 196 G N 3.124 111.789 108.800 -0.225 0.000 2.348 196 G HA2 -0.057 3.904 3.960 0.001 0.000 0.296 196 G HA3 -0.057 3.904 3.960 0.001 0.000 0.296 196 G C -0.137 174.674 174.900 -0.148 0.000 1.258 196 G CA -0.291 44.670 45.100 -0.232 0.000 0.868 196 G HN 0.390 nan 8.290 nan 0.000 0.488 197 D N -0.626 119.701 120.400 -0.121 0.000 2.309 197 D HA -0.046 4.595 4.640 0.001 0.000 0.212 197 D C 1.626 177.892 176.300 -0.057 0.000 0.968 197 D CA 1.070 55.026 54.000 -0.074 0.000 0.882 197 D CB -0.002 40.758 40.800 -0.066 0.000 0.918 197 D HN 0.239 nan 8.370 nan 0.000 0.503 198 C N 1.244 120.505 119.300 -0.066 0.000 2.780 198 C HA 0.248 4.708 4.460 0.001 0.000 0.287 198 C C 1.169 176.133 174.990 -0.043 0.000 1.288 198 C CA -0.775 58.211 59.018 -0.054 0.000 1.713 198 C CB -1.686 26.013 27.740 -0.069 0.000 1.955 198 C HN 0.299 nan 8.230 nan 0.000 0.613 199 M N -0.142 119.437 119.600 -0.036 0.000 2.245 199 M HA 0.317 4.797 4.480 0.001 0.000 0.312 199 M C -0.653 175.646 176.300 -0.003 0.000 1.070 199 M CA 1.087 56.384 55.300 -0.006 0.000 1.162 199 M CB 0.233 32.840 32.600 0.013 0.000 1.448 199 M HN -0.102 nan 8.290 nan 0.000 0.446 200 V N 2.820 122.751 119.914 0.028 0.000 2.284 200 V HA 0.385 4.505 4.120 0.001 0.000 0.274 200 V C -2.379 173.717 176.094 0.004 0.000 1.023 200 V CA -1.570 60.751 62.300 0.036 0.000 0.808 200 V CB 0.751 32.645 31.823 0.120 0.000 1.035 200 V HN 0.726 nan 8.190 nan 0.000 0.445 201 P HA 0.267 nan 4.420 nan 0.000 0.276 201 P C -0.240 177.096 177.300 0.059 0.000 1.253 201 P CA -0.065 62.861 63.100 -0.289 0.000 0.766 201 P CB 0.570 31.746 31.700 -0.873 0.000 0.845 202 L N 4.368 125.788 121.223 0.328 0.000 2.387 202 L HA 0.060 4.401 4.340 0.001 0.000 0.267 202 L C 1.606 178.762 176.870 0.478 0.000 1.197 202 L CA -0.343 54.723 54.840 0.376 0.000 1.070 202 L CB -0.027 42.230 42.059 0.329 0.000 1.349 202 L HN 0.251 nan 8.230 nan 0.000 0.422 203 V N 1.641 121.806 119.914 0.417 0.000 2.332 203 V HA -0.305 3.815 4.120 0.001 0.000 0.248 203 V C 2.589 178.803 176.094 0.200 0.000 1.055 203 V CA 1.975 64.491 62.300 0.359 0.000 1.038 203 V CB -0.604 31.378 31.823 0.264 0.000 0.651 203 V HN 0.812 nan 8.190 nan 0.000 0.450 204 R N -1.126 119.472 120.500 0.162 0.000 2.152 204 R HA -0.169 4.172 4.340 0.001 0.000 0.232 204 R C 1.880 178.143 176.300 -0.062 0.000 1.117 204 R CA 1.599 57.712 56.100 0.023 0.000 0.981 204 R CB -0.174 30.102 30.300 -0.041 0.000 0.870 204 R HN 0.577 nan 8.270 nan 0.000 0.451 205 Y N 0.192 120.535 120.300 0.072 0.000 2.461 205 Y HA 0.153 4.703 4.550 0.001 0.000 0.277 205 Y C 0.136 176.037 175.900 0.003 0.000 1.182 205 Y CA -0.503 57.624 58.100 0.046 0.000 1.276 205 Y CB 0.452 38.949 38.460 0.062 0.000 1.087 205 Y HN -0.066 nan 8.280 nan 0.000 0.519 206 I N 1.594 122.210 120.570 0.077 0.000 2.618 206 I HA 0.034 4.204 4.170 0.001 0.000 0.284 206 I C 0.733 176.828 176.117 -0.037 0.000 1.146 206 I CA 0.329 61.595 61.300 -0.057 0.000 1.425 206 I CB -0.078 37.827 38.000 -0.158 0.000 1.383 206 I HN 0.099 nan 8.210 nan 0.000 0.562 207 T N 2.478 116.996 114.554 -0.060 0.000 2.903 207 T HA 0.650 5.001 4.350 0.001 0.000 0.299 207 T C 0.321 174.966 174.700 -0.092 0.000 1.093 207 T CA -0.674 61.408 62.100 -0.031 0.000 1.002 207 T CB 2.275 71.155 68.868 0.020 0.000 1.127 207 T HN 0.163 nan 8.240 nan 0.000 0.488 208 V N 0.717 120.585 119.914 -0.077 0.000 3.307 208 V HA 0.230 4.351 4.120 0.001 0.000 0.244 208 V C -0.690 175.411 176.094 0.012 0.000 1.196 208 V CA -0.008 62.220 62.300 -0.120 0.000 1.132 208 V CB -0.814 30.816 31.823 -0.322 0.000 0.875 208 V HN 0.841 nan 8.190 nan 0.000 0.468 209 P HA 0.013 nan 4.420 nan 0.000 0.330 209 P C 0.382 177.803 177.300 0.203 0.000 1.377 209 P CA 0.248 63.412 63.100 0.106 0.000 0.793 209 P CB 0.223 31.954 31.700 0.052 0.000 1.813 210 Q N -2.353 117.523 119.800 0.126 0.000 1.953 210 Q HA -0.290 4.050 4.340 0.001 0.000 0.150 210 Q C 1.670 177.718 176.000 0.080 0.000 1.568 210 Q CA 2.694 58.548 55.803 0.084 0.000 1.370 210 Q CB -2.088 26.672 28.738 0.037 0.000 1.438 210 Q HN 0.455 nan 8.270 nan 0.000 0.795 211 K N -0.205 120.245 120.400 0.085 0.000 2.148 211 K HA 0.025 4.345 4.320 0.001 0.000 0.204 211 K C 1.336 177.851 176.600 -0.141 0.000 1.050 211 K CA 1.529 57.781 56.287 -0.058 0.000 0.942 211 K CB -0.368 32.041 32.500 -0.153 0.000 0.724 211 K HN 0.341 nan 8.250 nan 0.000 0.446 212 F N -0.062 119.886 119.950 -0.002 0.000 2.456 212 F HA 0.130 4.658 4.527 0.001 0.000 0.298 212 F C 1.749 177.552 175.800 0.005 0.000 1.104 212 F CA 0.521 58.522 58.000 0.001 0.000 1.435 212 F CB -0.128 38.872 39.000 0.000 0.000 1.078 212 F HN -0.059 nan 8.300 nan 0.000 0.546 213 I N -0.225 120.443 120.570 0.163 0.000 2.277 213 I HA -0.233 3.937 4.170 0.001 0.000 0.243 213 I C 2.498 178.644 176.117 0.049 0.000 1.094 213 I CA 1.127 62.485 61.300 0.097 0.000 1.393 213 I CB -0.374 37.673 38.000 0.079 0.000 1.078 213 I HN 0.002 nan 8.210 nan 0.000 0.417 214 K N 0.876 121.289 120.400 0.022 0.000 2.097 214 K HA -0.223 4.097 4.320 0.001 0.000 0.206 214 K C 1.434 178.023 176.600 -0.019 0.000 1.049 214 K CA 1.724 58.008 56.287 -0.005 0.000 0.933 214 K CB 0.002 32.488 32.500 -0.023 0.000 0.717 214 K HN 0.176 nan 8.250 nan 0.000 0.442 215 D N -0.078 120.297 120.400 -0.042 0.000 2.348 215 D HA 0.037 4.678 4.640 0.001 0.000 0.216 215 D C 0.762 177.057 176.300 -0.008 0.000 0.970 215 D CA 1.079 55.047 54.000 -0.053 0.000 0.889 215 D CB 0.112 40.838 40.800 -0.124 0.000 0.912 215 D HN 0.491 nan 8.370 nan 0.000 0.524 219 V N 0.983 120.963 119.914 0.111 0.000 3.114 219 V HA 0.860 4.980 4.120 0.001 0.000 0.308 219 V C -0.631 175.509 176.094 0.076 0.000 1.168 219 V CA 0.552 62.903 62.300 0.085 0.000 1.015 219 V CB 2.468 34.340 31.823 0.081 0.000 1.050 219 V HN 0.592 nan 8.190 nan 0.000 0.433 220 T N 0.496 115.088 114.554 0.062 0.000 2.950 220 T HA 0.477 4.827 4.350 0.001 0.000 0.288 220 T C 0.642 175.378 174.700 0.060 0.000 1.035 220 T CA -0.183 61.950 62.100 0.055 0.000 1.028 220 T CB 1.696 70.590 68.868 0.044 0.000 1.109 220 T HN 0.653 nan 8.240 nan 0.000 0.514 221 E N 0.921 121.154 120.200 0.055 0.000 2.077 221 E HA -0.138 4.213 4.350 0.001 0.000 0.193 221 E C 1.915 178.551 176.600 0.059 0.000 0.989 221 E CA 1.521 57.956 56.400 0.059 0.000 0.800 221 E CB -0.337 29.392 29.700 0.049 0.000 0.746 221 E HN 0.825 nan 8.360 nan 0.000 0.452 222 K N 0.142 120.571 120.400 0.048 0.000 2.044 222 K HA -0.166 4.154 4.320 0.001 0.000 0.210 222 K C 1.266 177.896 176.600 0.050 0.000 1.049 222 K CA 1.003 57.316 56.287 0.043 0.000 0.927 222 K CB -0.062 32.457 32.500 0.032 0.000 0.713 222 K HN 0.140 nan 8.250 nan 0.000 0.443 226 E N 1.378 121.647 120.200 0.114 0.000 2.152 226 E HA -0.154 4.197 4.350 0.001 0.000 0.192 226 E C 1.365 178.011 176.600 0.076 0.000 0.983 226 E CA 1.328 57.784 56.400 0.093 0.000 0.818 226 E CB 0.160 29.900 29.700 0.066 0.000 0.758 226 E HN 0.467 nan 8.360 nan 0.000 0.467 227 E N 0.560 120.801 120.200 0.068 0.000 2.152 227 E HA -0.119 4.231 4.350 0.001 0.000 0.192 227 E C 2.034 178.678 176.600 0.073 0.000 0.983 227 E CA 0.576 57.003 56.400 0.045 0.000 0.818 227 E CB 0.035 29.748 29.700 0.022 0.000 0.758 227 E HN 0.286 nan 8.360 nan 0.000 0.467 228 I N 1.098 121.744 120.570 0.127 0.000 2.353 228 I HA -0.215 3.955 4.170 0.001 0.000 0.248 228 I C 2.511 178.751 176.117 0.205 0.000 1.119 228 I CA 0.702 62.124 61.300 0.204 0.000 1.417 228 I CB -0.207 37.979 38.000 0.310 0.000 1.078 228 I HN 0.081 nan 8.210 nan 0.000 0.421 229 A N 0.471 123.367 122.820 0.127 0.000 1.902 229 A HA -0.258 4.063 4.320 0.001 0.000 0.217 229 A C 2.191 179.744 177.584 -0.052 0.000 1.181 229 A CA 1.981 53.961 52.037 -0.095 0.000 0.623 229 A CB -0.497 18.469 19.000 -0.057 0.000 0.818 229 A HN 0.388 nan 8.150 nan 0.000 0.443 230 E N -0.287 119.925 120.200 0.021 0.000 2.051 230 E HA -0.236 4.114 4.350 0.001 0.000 0.192 230 E C 1.809 178.458 176.600 0.082 0.000 0.991 230 E CA 1.935 58.352 56.400 0.029 0.000 0.799 230 E CB -0.662 29.052 29.700 0.024 0.000 0.748 230 E HN 0.808 nan 8.360 nan 0.000 0.449 231 H N -1.188 117.858 119.070 -0.040 0.000 2.352 231 H HA -0.113 4.443 4.556 0.001 0.000 0.299 231 H C 1.611 176.977 175.328 0.063 0.000 1.097 231 H CA 1.692 57.698 56.048 -0.069 0.000 1.311 231 H CB 0.177 29.770 29.762 -0.282 0.000 1.377 231 H HN 0.215 nan 8.280 nan 0.000 0.504 232 T N 0.781 115.436 114.554 0.168 0.000 2.684 232 T HA -0.143 4.208 4.350 0.001 0.000 0.267 232 T C 1.867 176.605 174.700 0.064 0.000 1.036 232 T CA 1.566 63.743 62.100 0.128 0.000 1.148 232 T CB -0.104 68.731 68.868 -0.055 0.000 0.863 232 T HN 0.392 nan 8.240 nan 0.000 0.436 233 K N 0.869 121.280 120.400 0.019 0.000 2.103 233 K HA -0.063 4.257 4.320 0.001 0.000 0.207 233 K C 2.047 178.682 176.600 0.057 0.000 1.048 233 K CA 1.439 57.734 56.287 0.014 0.000 0.930 233 K CB -0.250 32.246 32.500 -0.006 0.000 0.716 233 K HN 0.416 nan 8.250 nan 0.000 0.444 234 V N -2.479 117.496 119.914 0.102 0.000 3.342 234 V HA 0.169 4.290 4.120 0.001 0.000 0.322 234 V C 1.315 177.511 176.094 0.169 0.000 1.370 234 V CA 0.111 62.488 62.300 0.128 0.000 1.170 234 V CB 0.716 32.602 31.823 0.105 0.000 1.101 234 V HN 0.004 nan 8.190 nan 0.000 0.442 235 S N 1.961 117.769 115.700 0.179 0.000 2.399 235 S HA -0.027 4.443 4.470 0.001 0.000 0.231 235 S C 2.025 176.695 174.600 0.116 0.000 1.022 235 S CA 1.807 60.114 58.200 0.178 0.000 0.983 235 S CB -0.433 62.858 63.200 0.152 0.000 0.803 235 S HN 0.833 nan 8.310 nan 0.000 0.480 236 G N 1.361 110.237 108.800 0.127 0.000 2.433 236 G HA2 -0.073 3.888 3.960 0.001 0.000 0.216 236 G HA3 -0.073 3.888 3.960 0.001 0.000 0.216 236 G C 1.460 176.278 174.900 -0.138 0.000 1.186 236 G CA 0.886 46.027 45.100 0.068 0.000 0.779 236 G HN 0.556 nan 8.290 nan 0.000 0.543 237 G N 0.320 109.169 108.800 0.081 0.000 2.432 237 G HA2 -0.160 3.801 3.960 0.001 0.000 0.219 237 G HA3 -0.160 3.801 3.960 0.001 0.000 0.219 237 G C 1.520 176.389 174.900 -0.052 0.000 1.135 237 G CA 1.201 46.318 45.100 0.030 0.000 0.767 237 G HN 0.559 nan 8.290 nan 0.000 0.550 238 E N 0.037 120.248 120.200 0.017 0.000 2.085 238 E HA -0.147 4.203 4.350 0.001 0.000 0.194 238 E C 2.366 178.951 176.600 -0.026 0.000 0.994 238 E CA 0.892 57.306 56.400 0.023 0.000 0.801 238 E CB -0.106 29.655 29.700 0.101 0.000 0.743 238 E HN 0.313 nan 8.360 nan 0.000 0.453 239 I N 0.860 121.396 120.570 -0.056 0.000 2.252 239 I HA -0.195 3.975 4.170 0.001 0.000 0.245 239 I C 2.528 178.552 176.117 -0.155 0.000 1.102 239 I CA 0.671 61.923 61.300 -0.080 0.000 1.385 239 I CB -1.057 36.898 38.000 -0.075 0.000 1.064 239 I HN 0.120 nan 8.210 nan 0.000 0.414 240 V N 1.137 120.867 119.914 -0.307 0.000 2.282 240 V HA -0.233 3.888 4.120 0.001 0.000 0.249 240 V C 1.525 177.488 176.094 -0.218 0.000 1.057 240 V CA 1.368 63.426 62.300 -0.403 0.000 1.032 240 V CB -0.684 30.639 31.823 -0.832 0.000 0.645 240 V HN 0.365 nan 8.190 nan 0.000 0.447 241 R N 0.512 120.922 120.500 -0.151 0.000 3.491 241 R HA 0.111 4.451 4.340 0.001 0.000 0.186 241 R C 1.090 177.359 176.300 -0.051 0.000 1.737 241 R CA 0.432 56.489 56.100 -0.072 0.000 1.218 241 R CB -0.494 29.786 30.300 -0.034 0.000 1.301 241 R HN 0.561 nan 8.270 nan 0.000 0.703 242 G N 0.175 108.947 108.800 -0.047 0.000 2.775 242 G HA2 0.001 3.962 3.960 0.001 0.000 0.198 242 G HA3 0.001 3.962 3.960 0.001 0.000 0.198 242 G C 0.152 175.024 174.900 -0.047 0.000 1.121 242 G CA 0.022 45.098 45.100 -0.039 0.000 0.686 242 G HN 0.303 nan 8.290 nan 0.000 0.782 243 Q N -0.093 119.679 119.800 -0.047 0.000 2.356 243 Q HA 0.500 4.841 4.340 0.001 0.000 0.270 243 Q C 0.364 176.325 176.000 -0.065 0.000 1.058 243 Q CA -0.096 55.675 55.803 -0.053 0.000 0.802 243 Q CB 2.793 31.505 28.738 -0.044 0.000 1.303 243 Q HN 0.599 nan 8.270 nan 0.000 0.444 244 G N 1.749 110.503 108.800 -0.077 0.000 2.641 244 G HA2 -0.255 3.706 3.960 0.001 0.000 0.254 244 G HA3 -0.255 3.706 3.960 0.001 0.000 0.254 244 G C -0.360 174.473 174.900 -0.112 0.000 1.315 244 G CA -0.075 44.977 45.100 -0.082 0.000 0.907 244 G HN 0.897 nan 8.290 nan 0.000 0.572 245 S N -1.364 114.294 115.700 -0.069 0.000 2.794 245 S HA 0.901 5.371 4.470 0.001 0.000 0.299 245 S C 0.284 174.915 174.600 0.051 0.000 1.179 245 S CA 0.419 58.554 58.200 -0.107 0.000 0.838 245 S CB 1.202 64.298 63.200 -0.174 0.000 1.206 245 S HN 2.545 nan 8.310 nan 0.000 0.523 246 A N 0.400 123.220 122.820 0.000 0.000 2.561 246 A HA 0.476 4.796 4.320 0.001 0.000 0.234 246 A C 0.162 177.814 177.584 0.113 0.000 1.055 246 A CA 0.484 52.532 52.037 0.018 0.000 0.756 246 A CB -0.772 18.222 19.000 -0.010 0.000 0.986 246 A HN 1.624 nan 8.150 nan 0.000 0.505 247 Y N -1.590 118.634 120.300 -0.126 0.000 2.450 247 Y HA 0.211 4.761 4.550 0.001 0.000 0.279 247 Y C 1.408 177.221 175.900 -0.145 0.000 1.106 247 Y CA -0.097 57.901 58.100 -0.171 0.000 1.143 247 Y CB -0.434 37.863 38.460 -0.272 0.000 1.328 247 Y HN 0.495 nan 8.280 nan 0.000 0.553 248 Y N 1.606 121.724 120.300 -0.304 0.000 2.163 248 Y HA -0.054 4.497 4.550 0.001 0.000 0.288 248 Y C 2.786 178.655 175.900 -0.052 0.000 1.136 248 Y CA 1.735 59.743 58.100 -0.153 0.000 1.147 248 Y CB -0.301 38.015 38.460 -0.241 0.000 0.987 248 Y HN 0.295 nan 8.280 nan 0.000 0.509 249 A N -0.126 122.748 122.820 0.090 0.000 1.929 249 A HA -0.037 4.284 4.320 0.001 0.000 0.216 249 A C -0.385 177.227 177.584 0.047 0.000 1.176 249 A CA 1.040 53.108 52.037 0.052 0.000 0.628 249 A CB -1.650 17.361 19.000 0.019 0.000 0.816 249 A HN 0.250 nan 8.150 nan 0.000 0.444 250 P HA -0.132 nan 4.420 nan 0.000 0.215 250 P C 1.819 179.150 177.300 0.052 0.000 1.157 250 P CA 2.036 65.161 63.100 0.042 0.000 0.868 250 P CB -0.079 31.655 31.700 0.057 0.000 0.788 251 A N -0.019 122.847 122.820 0.078 0.000 1.877 251 A HA -0.136 4.184 4.320 0.001 0.000 0.216 251 A C 2.323 179.959 177.584 0.086 0.000 1.186 251 A CA 2.189 54.280 52.037 0.091 0.000 0.620 251 A CB -1.664 17.413 19.000 0.128 0.000 0.822 251 A HN 0.185 nan 8.150 nan 0.000 0.443 252 A N -0.666 122.207 122.820 0.089 0.000 1.933 252 A HA -0.052 4.268 4.320 0.001 0.000 0.218 252 A C 2.433 180.049 177.584 0.053 0.000 1.175 252 A CA 2.063 54.143 52.037 0.071 0.000 0.628 252 A CB -0.748 18.290 19.000 0.063 0.000 0.814 252 A HN 0.454 nan 8.150 nan 0.000 0.444 253 S N -0.176 115.551 115.700 0.044 0.000 2.355 253 S HA 0.015 4.485 4.470 0.001 0.000 0.222 253 S C 2.344 176.971 174.600 0.044 0.000 1.031 253 S CA 1.081 59.302 58.200 0.034 0.000 0.993 253 S CB -0.468 62.742 63.200 0.017 0.000 0.859 253 S HN 0.792 nan 8.310 nan 0.000 0.453 254 A N 1.029 123.876 122.820 0.044 0.000 1.933 254 A HA -0.042 4.278 4.320 0.001 0.000 0.218 254 A C 2.277 179.907 177.584 0.077 0.000 1.175 254 A CA 1.421 53.489 52.037 0.052 0.000 0.628 254 A CB -0.768 18.256 19.000 0.041 0.000 0.814 254 A HN 0.352 nan 8.150 nan 0.000 0.444 255 V N -0.442 119.517 119.914 0.075 0.000 2.548 255 V HA -0.142 3.978 4.120 0.001 0.000 0.249 255 V C 2.955 179.097 176.094 0.080 0.000 1.055 255 V CA 1.545 63.894 62.300 0.082 0.000 1.065 255 V CB -0.931 30.936 31.823 0.073 0.000 0.681 255 V HN 0.603 nan 8.190 nan 0.000 0.462 256 A N -0.423 122.438 122.820 0.068 0.000 1.930 256 A HA -0.200 4.120 4.320 0.001 0.000 0.217 256 A C 2.220 179.854 177.584 0.083 0.000 1.175 256 A CA 1.982 54.056 52.037 0.061 0.000 0.627 256 A CB -0.408 18.620 19.000 0.046 0.000 0.815 256 A HN 0.481 nan 8.150 nan 0.000 0.443 257 M N -0.605 119.057 119.600 0.103 0.000 2.132 257 M HA -0.088 4.393 4.480 0.001 0.000 0.263 257 M C 2.528 178.952 176.300 0.207 0.000 1.065 257 M CA 1.383 56.772 55.300 0.149 0.000 1.122 257 M CB -0.345 32.348 32.600 0.154 0.000 1.365 257 M HN 0.453 nan 8.290 nan 0.000 0.411 258 A N -0.223 122.721 122.820 0.206 0.000 1.902 258 A HA -0.147 4.173 4.320 0.001 0.000 0.217 258 A C 2.184 179.896 177.584 0.213 0.000 1.181 258 A CA 2.201 54.394 52.037 0.260 0.000 0.623 258 A CB -1.160 17.963 19.000 0.206 0.000 0.818 258 A HN 0.456 nan 8.150 nan 0.000 0.443 259 T N -0.684 113.948 114.554 0.129 0.000 2.788 259 T HA -0.111 4.239 4.350 0.001 0.000 0.268 259 T C 2.217 176.945 174.700 0.046 0.000 1.044 259 T CA 1.615 63.759 62.100 0.073 0.000 1.139 259 T CB -0.274 68.623 68.868 0.049 0.000 0.867 259 T HN 0.494 nan 8.240 nan 0.000 0.454 260 S N 0.247 115.987 115.700 0.066 0.000 2.402 260 S HA -0.056 4.414 4.470 0.001 0.000 0.229 260 S C 1.638 176.245 174.600 0.013 0.000 1.021 260 S CA 0.733 58.956 58.200 0.037 0.000 0.974 260 S CB -0.412 62.823 63.200 0.059 0.000 0.800 260 S HN 0.512 nan 8.310 nan 0.000 0.484 261 F N 1.865 121.731 119.950 -0.140 0.000 2.118 261 F HA 0.187 4.715 4.527 0.001 0.000 0.293 261 F C 1.705 177.393 175.800 -0.186 0.000 1.102 261 F CA 1.157 58.981 58.000 -0.293 0.000 1.247 261 F CB -0.600 38.035 39.000 -0.608 0.000 1.017 261 F HN 0.130 nan 8.300 nan 0.000 0.475 262 L N 0.447 121.497 121.223 -0.288 0.000 2.079 262 L HA -0.231 4.109 4.340 0.001 0.000 0.210 262 L C 1.251 177.958 176.870 -0.271 0.000 1.081 262 L CA 1.432 56.069 54.840 -0.339 0.000 0.752 262 L CB -0.761 41.262 42.059 -0.061 0.000 0.896 262 L HN 0.192 nan 8.230 nan 0.000 0.433 263 N N -0.684 117.914 118.700 -0.169 0.000 2.270 263 N HA -0.015 4.725 4.740 0.001 0.000 0.198 263 N C -0.143 175.290 175.510 -0.129 0.000 1.117 263 N CA 0.156 53.132 53.050 -0.123 0.000 0.845 263 N CB -0.093 38.354 38.487 -0.066 0.000 0.980 263 N HN 0.105 nan 8.380 nan 0.000 0.486 264 D N 1.044 121.335 120.400 -0.182 0.000 2.704 264 D HA -0.202 4.438 4.640 0.001 0.000 0.232 264 D C 0.413 176.668 176.300 -0.075 0.000 1.183 264 D CA 0.609 54.524 54.000 -0.142 0.000 0.647 264 D CB -0.795 39.920 40.800 -0.142 0.000 1.013 264 D HN 0.438 nan 8.370 nan 0.000 0.415 265 E N 0.669 120.838 120.200 -0.053 0.000 2.216 265 E HA -0.060 4.291 4.350 0.001 0.000 0.192 265 E C 0.739 177.331 176.600 -0.013 0.000 0.988 265 E CA 0.587 56.971 56.400 -0.026 0.000 0.834 265 E CB 0.024 29.716 29.700 -0.013 0.000 0.772 265 E HN 0.454 nan 8.360 nan 0.000 0.479 266 K N 0.991 121.387 120.400 -0.008 0.000 3.125 266 K HA -0.156 4.165 4.320 0.001 0.000 0.268 266 K C -0.448 176.161 176.600 0.016 0.000 1.078 266 K CA 0.178 56.468 56.287 0.006 0.000 0.775 266 K CB -0.961 31.540 32.500 0.001 0.000 1.253 266 K HN 0.041 nan 8.250 nan 0.000 0.486 267 R N 0.393 120.906 120.500 0.022 0.000 2.641 267 R HA 0.199 4.539 4.340 0.001 0.000 0.269 267 R C 0.325 176.645 176.300 0.035 0.000 1.074 267 R CA -0.290 55.825 56.100 0.026 0.000 1.133 267 R CB 0.762 31.079 30.300 0.029 0.000 1.029 267 R HN -0.008 nan 8.270 nan 0.000 0.488 268 V N 5.369 125.301 119.914 0.030 0.000 2.334 268 V HA 0.342 4.462 4.120 0.001 0.000 0.267 268 V C 0.334 176.450 176.094 0.036 0.000 1.040 268 V CA -0.173 62.147 62.300 0.034 0.000 0.866 268 V CB 0.396 32.235 31.823 0.026 0.000 1.019 268 V HN 0.489 nan 8.190 nan 0.000 0.468 269 I N 7.610 128.208 120.570 0.047 0.000 2.478 269 I HA 0.403 4.573 4.170 0.001 0.000 0.287 269 I C -2.440 173.708 176.117 0.052 0.000 1.042 269 I CA -2.061 59.268 61.300 0.048 0.000 1.067 269 I CB 3.146 41.180 38.000 0.058 0.000 1.233 269 I HN 0.380 nan 8.210 nan 0.000 0.431 270 P HA 0.172 nan 4.420 nan 0.000 0.271 270 P C -0.850 176.477 177.300 0.045 0.000 1.220 270 P CA -0.055 63.070 63.100 0.041 0.000 0.768 270 P CB 0.888 32.609 31.700 0.035 0.000 0.848 271 C N -0.342 118.990 119.300 0.054 0.000 3.321 271 C HA 0.537 4.997 4.460 0.001 0.000 0.329 271 C C 0.180 175.214 174.990 0.074 0.000 1.394 271 C CA -0.966 58.084 59.018 0.054 0.000 1.291 271 C CB 1.078 28.858 27.740 0.067 0.000 1.606 271 C HN 0.506 nan 8.230 nan 0.000 0.463 272 S N 0.873 116.619 115.700 0.076 0.000 2.443 272 S HA 0.533 5.003 4.470 0.001 0.000 0.284 272 S C -0.017 174.732 174.600 0.248 0.000 1.206 272 S CA -0.016 58.264 58.200 0.135 0.000 1.074 272 S CB -0.858 62.402 63.200 0.100 0.000 0.963 272 S HN 1.845 nan 8.310 nan 0.000 0.501 273 V N 4.136 124.200 119.914 0.250 0.000 3.046 273 V HA 0.625 4.745 4.120 0.001 0.000 0.316 273 V C -0.652 175.460 176.094 0.029 0.000 1.104 273 V CA -1.361 61.099 62.300 0.267 0.000 1.006 273 V CB 1.071 32.984 31.823 0.151 0.000 1.058 273 V HN 0.709 nan 8.190 nan 0.000 0.440 274 Y N 1.689 121.740 120.300 -0.415 0.000 2.544 274 Y HA 0.450 5.001 4.550 0.001 0.000 0.330 274 Y C 0.226 175.900 175.900 -0.376 0.000 1.136 274 Y CA -0.298 57.234 58.100 -0.946 0.000 1.417 274 Y CB 0.305 38.255 38.460 -0.850 0.000 1.229 274 Y HN 0.894 nan 8.280 nan 0.000 0.532 275 C N 6.739 125.449 119.300 -0.983 0.000 2.307 275 C HA 0.270 4.730 4.460 0.001 0.000 0.340 275 C C 0.693 175.208 174.990 -0.791 0.000 1.275 275 C CA -0.743 57.913 59.018 -0.602 0.000 1.811 275 C CB -0.281 27.266 27.740 -0.321 0.000 2.372 275 C HN 0.977 nan 8.230 nan 0.000 0.531 276 N N 0.875 119.353 118.700 -0.371 0.000 2.642 276 N HA 0.378 5.118 4.740 0.001 0.000 0.308 276 N C 0.809 176.266 175.510 -0.088 0.000 1.914 276 N CA 0.622 53.550 53.050 -0.202 0.000 0.893 276 N CB 0.118 38.599 38.487 -0.009 0.000 1.322 276 N HN 1.077 nan 8.380 nan 0.000 0.490 277 G N 0.577 109.325 108.800 -0.087 0.000 2.428 277 G HA2 -0.222 3.739 3.960 0.001 0.000 0.199 277 G HA3 -0.222 3.739 3.960 0.001 0.000 0.199 277 G C -0.227 174.663 174.900 -0.016 0.000 1.005 277 G CA -0.632 44.445 45.100 -0.038 0.000 0.671 277 G HN 0.406 nan 8.290 nan 0.000 0.485 278 E N 0.037 120.237 120.200 0.000 0.000 2.442 278 E HA 0.430 4.781 4.350 0.001 0.000 0.262 278 E C 0.590 177.306 176.600 0.193 0.000 1.004 278 E CA 0.195 56.622 56.400 0.045 0.000 0.928 278 E CB -0.137 29.663 29.700 0.167 0.000 0.937 278 E HN 0.517 nan 8.360 nan 0.000 0.446 279 Y N 0.948 121.220 120.300 -0.046 0.000 4.656 279 Y HA -0.326 4.224 4.550 0.001 0.000 0.221 279 Y C 1.369 177.301 175.900 0.054 0.000 1.045 279 Y CA 0.992 59.076 58.100 -0.027 0.000 1.926 279 Y CB -1.757 36.668 38.460 -0.060 0.000 1.618 279 Y HN 0.871 nan 8.280 nan 0.000 0.615 280 G N -0.670 108.203 108.800 0.122 0.000 2.141 280 G HA2 -0.287 3.673 3.960 0.001 0.000 0.242 280 G HA3 -0.287 3.673 3.960 0.001 0.000 0.242 280 G C -0.051 174.894 174.900 0.074 0.000 0.982 280 G CA 0.085 45.235 45.100 0.083 0.000 0.662 280 G HN 0.441 nan 8.290 nan 0.000 0.527 281 L N -0.098 121.174 121.223 0.081 0.000 2.343 281 L HA 0.779 5.119 4.340 0.001 0.000 0.275 281 L C 0.205 177.030 176.870 -0.076 0.000 1.056 281 L CA -0.868 53.981 54.840 0.014 0.000 0.804 281 L CB 1.470 43.549 42.059 0.032 0.000 1.203 281 L HN -0.124 nan 8.230 nan 0.000 0.440 282 K N 1.181 121.519 120.400 -0.102 0.000 2.469 282 K HA 0.355 4.675 4.320 0.001 0.000 0.254 282 K C -1.058 175.449 176.600 -0.155 0.000 0.939 282 K CA -0.925 55.274 56.287 -0.147 0.000 0.812 282 K CB 2.100 34.564 32.500 -0.060 0.000 1.301 282 K HN 0.646 nan 8.250 nan 0.000 0.433 286 F N 1.680 121.641 119.950 0.018 0.000 2.480 286 F HA 0.922 5.450 4.527 0.001 0.000 0.329 286 F C -0.324 175.471 175.800 -0.009 0.000 1.091 286 F CA -0.681 57.333 58.000 0.023 0.000 0.972 286 F CB 2.031 41.064 39.000 0.054 0.000 1.150 286 F HN 0.645 nan 8.300 nan 0.000 0.467 287 I N 0.142 120.804 120.570 0.154 0.000 2.908 287 I HA 0.520 4.691 4.170 0.001 0.000 0.300 287 I C -0.445 175.720 176.117 0.081 0.000 1.385 287 I CA -0.753 60.596 61.300 0.081 0.000 1.004 287 I CB 2.076 40.081 38.000 0.008 0.000 1.309 287 I HN 0.627 nan 8.210 nan 0.000 0.449 288 G N 6.248 115.089 108.800 0.068 0.000 2.335 288 G HA2 0.478 4.439 3.960 0.001 0.000 0.268 288 G HA3 0.478 4.439 3.960 0.001 0.000 0.268 288 G C -0.962 173.955 174.900 0.028 0.000 1.228 288 G CA 0.091 45.227 45.100 0.059 0.000 0.968 288 G HN 0.468 nan 8.290 nan 0.000 0.459 289 L N 3.801 125.030 121.223 0.010 0.000 2.469 289 L HA 0.476 4.816 4.340 0.001 0.000 0.256 289 L C -2.268 174.609 176.870 0.011 0.000 1.006 289 L CA -2.416 52.397 54.840 -0.044 0.000 0.832 289 L CB 3.323 45.342 42.059 -0.066 0.000 1.421 289 L HN 0.296 nan 8.230 nan 0.000 0.410 290 P HA 0.262 nan 4.420 nan 0.000 0.271 290 P C -1.247 176.084 177.300 0.052 0.000 1.216 290 P CA 0.038 63.154 63.100 0.027 0.000 0.771 290 P CB 1.469 33.173 31.700 0.006 0.000 0.864 291 A N 3.130 125.985 122.820 0.058 0.000 2.594 291 A HA 0.596 4.916 4.320 0.001 0.000 0.291 291 A C -1.198 176.427 177.584 0.069 0.000 1.105 291 A CA -0.646 51.434 52.037 0.072 0.000 0.694 291 A CB 1.423 20.480 19.000 0.094 0.000 1.291 291 A HN 0.267 nan 8.150 nan 0.000 0.410 292 V N 2.212 122.169 119.914 0.071 0.000 2.370 292 V HA 0.374 4.495 4.120 0.001 0.000 0.283 292 V C -0.670 175.472 176.094 0.079 0.000 1.023 292 V CA -0.418 61.919 62.300 0.063 0.000 0.857 292 V CB 1.181 33.032 31.823 0.047 0.000 0.985 292 V HN 0.608 nan 8.190 nan 0.000 0.443 293 I N 4.869 125.486 120.570 0.077 0.000 2.330 293 I HA 0.660 4.830 4.170 0.001 0.000 0.289 293 I C 0.703 176.845 176.117 0.042 0.000 1.001 293 I CA 0.282 61.632 61.300 0.084 0.000 1.193 293 I CB 0.917 38.987 38.000 0.116 0.000 1.345 293 I HN 0.720 nan 8.210 nan 0.000 0.461 294 G N 3.444 112.261 108.800 0.028 0.000 3.176 294 G HA2 0.490 4.450 3.960 0.001 0.000 0.272 294 G HA3 0.490 4.450 3.960 0.001 0.000 0.272 294 G C 0.729 175.599 174.900 -0.051 0.000 1.349 294 G CA -0.146 44.946 45.100 -0.014 0.000 0.953 294 G HN 0.567 nan 8.290 nan 0.000 0.559 295 G N -0.707 108.012 108.800 -0.135 0.000 2.535 295 G HA2 0.251 4.212 3.960 0.001 0.000 0.218 295 G HA3 0.251 4.212 3.960 0.001 0.000 0.218 295 G C 1.096 175.941 174.900 -0.092 0.000 1.122 295 G CA 1.586 46.523 45.100 -0.272 0.000 0.769 295 G HN 1.130 nan 8.290 nan 0.000 0.549 296 A N -0.494 122.343 122.820 0.029 0.000 2.545 296 A HA 0.619 4.940 4.320 0.001 0.000 0.277 296 A C 1.473 179.146 177.584 0.147 0.000 1.301 296 A CA 0.904 53.000 52.037 0.099 0.000 0.935 296 A CB -0.438 18.597 19.000 0.059 0.000 1.093 296 A HN 1.563 nan 8.150 nan 0.000 0.519 297 G N 0.286 109.178 108.800 0.153 0.000 2.509 297 G HA2 -0.243 3.717 3.960 0.001 0.000 0.259 297 G HA3 -0.243 3.717 3.960 0.001 0.000 0.259 297 G C -0.016 174.965 174.900 0.135 0.000 1.169 297 G CA -0.087 45.027 45.100 0.024 0.000 0.953 297 G HN 0.664 nan 8.290 nan 0.000 0.563 298 I N 2.865 123.588 120.570 0.255 0.000 2.471 298 I HA 0.214 4.384 4.170 0.001 0.000 0.294 298 I C 1.016 177.214 176.117 0.135 0.000 1.123 298 I CA 0.205 61.626 61.300 0.200 0.000 1.336 298 I CB 0.081 38.212 38.000 0.218 0.000 1.430 298 I HN 0.406 nan 8.210 nan 0.000 0.533 302 V N 5.784 125.734 119.914 0.061 0.000 2.357 302 V HA 0.432 4.553 4.120 0.001 0.000 0.284 302 V C 0.414 176.548 176.094 0.066 0.000 1.018 302 V CA -0.636 61.709 62.300 0.075 0.000 0.841 302 V CB 1.472 33.342 31.823 0.079 0.000 0.991 302 V HN 0.567 nan 8.190 nan 0.000 0.437 303 I N 4.207 124.821 120.570 0.073 0.000 2.416 303 I HA 0.263 4.433 4.170 0.001 0.000 0.288 303 I C 0.564 176.727 176.117 0.077 0.000 1.051 303 I CA 0.132 61.461 61.300 0.047 0.000 1.375 303 I CB 0.808 38.827 38.000 0.031 0.000 1.407 303 I HN 0.658 nan 8.210 nan 0.000 0.516 304 E N 7.590 127.746 120.200 -0.074 0.000 2.081 304 E HA 0.391 4.741 4.350 0.001 0.000 0.276 304 E C -1.017 175.414 176.600 -0.281 0.000 0.950 304 E CA -0.621 55.552 56.400 -0.378 0.000 0.776 304 E CB 0.927 30.303 29.700 -0.540 0.000 1.094 304 E HN 0.513 nan 8.360 nan 0.000 0.402 305 L N 3.376 124.491 121.223 -0.181 0.000 2.399 305 L HA 0.274 4.614 4.340 0.001 0.000 0.266 305 L C 0.508 177.322 176.870 -0.093 0.000 1.114 305 L CA -0.310 54.460 54.840 -0.117 0.000 0.804 305 L CB 0.925 42.847 42.059 -0.229 0.000 1.146 305 L HN 0.572 nan 8.230 nan 0.000 0.451 306 E N 2.638 122.869 120.200 0.052 0.000 1.893 306 E HA 0.265 4.616 4.350 0.001 0.000 0.269 306 E C -0.921 175.776 176.600 0.162 0.000 1.129 306 E CA -0.280 56.159 56.400 0.065 0.000 0.904 306 E CB 0.362 30.109 29.700 0.078 0.000 1.077 306 E HN 0.341 nan 8.360 nan 0.000 0.407 307 L N 3.796 125.079 121.223 0.101 0.000 2.371 307 L HA 0.248 4.589 4.340 0.001 0.000 0.272 307 L C 0.702 177.634 176.870 0.103 0.000 1.124 307 L CA -0.863 54.062 54.840 0.141 0.000 0.816 307 L CB 0.483 42.599 42.059 0.096 0.000 1.129 307 L HN 0.538 nan 8.230 nan 0.000 0.448 308 N N 0.554 119.319 118.700 0.108 0.000 2.418 308 N HA 0.042 4.783 4.740 0.001 0.000 0.283 308 N C 0.587 176.141 175.510 0.072 0.000 1.267 308 N CA -0.601 52.491 53.050 0.071 0.000 0.975 308 N CB 0.345 38.864 38.487 0.053 0.000 1.167 308 N HN 0.641 nan 8.380 nan 0.000 0.581 309 E N -0.496 119.738 120.200 0.057 0.000 2.021 309 E HA -0.353 3.997 4.350 0.001 0.000 0.200 309 E C 1.259 177.900 176.600 0.068 0.000 1.015 309 E CA 1.744 58.178 56.400 0.057 0.000 0.824 309 E CB -0.156 29.570 29.700 0.043 0.000 0.762 309 E HN 0.704 nan 8.360 nan 0.000 0.454 310 E N 0.686 120.925 120.200 0.065 0.000 2.085 310 E HA -0.219 4.132 4.350 0.001 0.000 0.194 310 E C 1.782 178.438 176.600 0.092 0.000 0.994 310 E CA 1.969 58.411 56.400 0.070 0.000 0.801 310 E CB -0.094 29.643 29.700 0.061 0.000 0.743 310 E HN 0.399 nan 8.360 nan 0.000 0.453 311 E N 0.166 120.432 120.200 0.109 0.000 2.077 311 E HA -0.153 4.197 4.350 0.001 0.000 0.193 311 E C 2.076 178.776 176.600 0.166 0.000 0.989 311 E CA 1.164 57.647 56.400 0.139 0.000 0.800 311 E CB -0.085 29.710 29.700 0.158 0.000 0.746 311 E HN 0.223 nan 8.360 nan 0.000 0.452 312 K N 0.931 121.421 120.400 0.150 0.000 2.148 312 K HA -0.131 4.189 4.320 0.001 0.000 0.204 312 K C 2.132 178.842 176.600 0.183 0.000 1.050 312 K CA 0.773 57.172 56.287 0.188 0.000 0.942 312 K CB -0.027 32.556 32.500 0.138 0.000 0.724 312 K HN -0.016 nan 8.250 nan 0.000 0.446 313 K N 1.560 122.035 120.400 0.125 0.000 2.025 313 K HA -0.172 4.148 4.320 0.001 0.000 0.207 313 K C 2.042 178.693 176.600 0.086 0.000 1.049 313 K CA 1.335 57.676 56.287 0.089 0.000 0.933 313 K CB 0.122 32.661 32.500 0.064 0.000 0.714 313 K HN 0.125 nan 8.250 nan 0.000 0.438 314 Q N -0.419 119.443 119.800 0.103 0.000 2.050 314 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 314 Q C 1.990 178.050 176.000 0.100 0.000 0.980 314 Q CA 1.869 57.724 55.803 0.086 0.000 0.840 314 Q CB -0.202 28.594 28.738 0.097 0.000 0.898 314 Q HN 0.335 nan 8.270 nan 0.000 0.424 315 F N 1.468 121.424 119.950 0.011 0.000 2.161 315 F HA -0.294 4.234 4.527 0.001 0.000 0.300 315 F C 2.505 178.299 175.800 -0.009 0.000 1.089 315 F CA 1.555 59.550 58.000 -0.009 0.000 1.282 315 F CB 0.110 39.111 39.000 0.001 0.000 1.010 315 F HN 0.062 nan 8.300 nan 0.000 0.485 316 Q N 1.135 120.943 119.800 0.013 0.000 2.124 316 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 316 Q C 1.945 177.867 176.000 -0.129 0.000 0.977 316 Q CA 1.893 57.654 55.803 -0.070 0.000 0.850 316 Q CB -0.276 28.479 28.738 0.028 0.000 0.901 316 Q HN 0.376 nan 8.270 nan 0.000 0.429 317 K N -0.691 119.657 120.400 -0.086 0.000 2.097 317 K HA -0.055 4.265 4.320 0.001 0.000 0.205 317 K C 2.308 178.827 176.600 -0.135 0.000 1.050 317 K CA 1.118 57.355 56.287 -0.084 0.000 0.938 317 K CB -0.236 32.236 32.500 -0.046 0.000 0.718 317 K HN 0.104 nan 8.250 nan 0.000 0.442 318 S N 0.716 116.299 115.700 -0.195 0.000 2.368 318 S HA -0.098 4.372 4.470 0.001 0.000 0.225 318 S C 2.022 176.441 174.600 -0.302 0.000 1.030 318 S CA 0.866 58.924 58.200 -0.237 0.000 0.999 318 S CB -0.083 62.950 63.200 -0.278 0.000 0.844 318 S HN 0.052 nan 8.310 nan 0.000 0.459 319 V N 2.286 121.937 119.914 -0.438 0.000 2.343 319 V HA -0.150 3.970 4.120 0.001 0.000 0.247 319 V C 2.141 178.121 176.094 -0.189 0.000 1.051 319 V CA 2.027 64.109 62.300 -0.362 0.000 1.036 319 V CB -0.681 30.912 31.823 -0.385 0.000 0.654 319 V HN 0.468 nan 8.190 nan 0.000 0.451 320 D N -0.191 120.119 120.400 -0.150 0.000 2.149 320 D HA -0.191 4.449 4.640 0.001 0.000 0.198 320 D C 1.903 178.152 176.300 -0.084 0.000 0.990 320 D CA 1.584 55.528 54.000 -0.094 0.000 0.839 320 D CB -0.309 40.448 40.800 -0.073 0.000 0.948 320 D HN 0.469 nan 8.370 nan 0.000 0.460 321 D N 0.579 120.921 120.400 -0.098 0.000 2.087 321 D HA -0.142 4.498 4.640 0.001 0.000 0.192 321 D C 2.078 178.335 176.300 -0.072 0.000 0.993 321 D CA 0.771 54.721 54.000 -0.083 0.000 0.828 321 D CB -0.351 40.394 40.800 -0.091 0.000 0.968 321 D HN 0.041 nan 8.370 nan 0.000 0.448 322 V N 0.203 120.070 119.914 -0.079 0.000 2.427 322 V HA -0.168 3.952 4.120 0.001 0.000 0.248 322 V C 2.426 178.497 176.094 -0.039 0.000 1.051 322 V CA 1.563 63.831 62.300 -0.053 0.000 1.048 322 V CB -0.344 31.451 31.823 -0.047 0.000 0.666 322 V HN 0.265 nan 8.190 nan 0.000 0.456 323 M N 0.127 119.696 119.600 -0.051 0.000 2.159 323 M HA -0.059 4.421 4.480 0.001 0.000 0.263 323 M C 1.983 178.266 176.300 -0.028 0.000 1.063 323 M CA 1.774 57.053 55.300 -0.035 0.000 1.110 323 M CB -0.597 31.977 32.600 -0.043 0.000 1.374 323 M HN 0.434 nan 8.290 nan 0.000 0.411 324 A N 0.908 123.706 122.820 -0.036 0.000 2.207 324 A HA -0.096 4.225 4.320 0.001 0.000 0.205 324 A C 0.890 178.457 177.584 -0.028 0.000 1.310 324 A CA 0.442 52.459 52.037 -0.032 0.000 0.926 324 A CB -1.100 17.878 19.000 -0.038 0.000 0.778 324 A HN 0.609 nan 8.150 nan 0.000 0.497 325 N N 0.135 118.829 118.700 -0.009 0.000 1.925 325 N HA -0.342 4.399 4.740 0.001 0.000 0.169 325 N C 1.295 176.805 175.510 -0.000 0.000 0.576 325 N CA 2.493 55.545 53.050 0.004 0.000 1.243 325 N CB -0.587 37.911 38.487 0.020 0.000 0.806 325 N HN 0.834 nan 8.380 nan 0.000 1.189 326 K N 0.331 120.728 120.400 -0.006 0.000 2.155 326 K HA 0.123 4.444 4.320 0.001 0.000 0.203 326 K C 2.034 178.627 176.600 -0.012 0.000 1.052 326 K CA 1.179 57.462 56.287 -0.007 0.000 0.948 326 K CB -0.116 32.378 32.500 -0.010 0.000 0.728 326 K HN 0.270 nan 8.250 nan 0.000 0.448 327 A N 0.672 123.482 122.820 -0.017 0.000 1.858 327 A HA -0.119 4.201 4.320 0.001 0.000 0.216 327 A C 2.199 179.770 177.584 -0.022 0.000 1.190 327 A CA 1.760 53.784 52.037 -0.022 0.000 0.617 327 A CB -0.782 18.202 19.000 -0.026 0.000 0.827 327 A HN 0.144 nan 8.150 nan 0.000 0.443 328 V N 0.028 119.930 119.914 -0.020 0.000 2.332 328 V HA -0.277 3.844 4.120 0.001 0.000 0.248 328 V C 3.034 179.118 176.094 -0.017 0.000 1.055 328 V CA 2.057 64.345 62.300 -0.020 0.000 1.038 328 V CB -1.426 30.387 31.823 -0.016 0.000 0.651 328 V HN 0.624 nan 8.190 nan 0.000 0.450 329 A N 0.048 122.862 122.820 -0.010 0.000 1.902 329 A HA -0.091 4.230 4.320 0.001 0.000 0.217 329 A C 2.437 180.014 177.584 -0.012 0.000 1.181 329 A CA 2.099 54.132 52.037 -0.008 0.000 0.623 329 A CB -0.799 18.201 19.000 -0.001 0.000 0.818 329 A HN 0.581 nan 8.150 nan 0.000 0.443 330 A N -0.539 122.273 122.820 -0.014 0.000 1.902 330 A HA 0.016 4.337 4.320 0.001 0.000 0.217 330 A C 1.999 179.571 177.584 -0.020 0.000 1.181 330 A CA 1.487 53.515 52.037 -0.016 0.000 0.623 330 A CB -0.480 18.510 19.000 -0.016 0.000 0.818 330 A HN 0.458 nan 8.150 nan 0.000 0.443 331 L N -0.631 120.578 121.223 -0.024 0.000 2.591 331 L HA 0.082 4.422 4.340 0.001 0.000 0.228 331 L C 1.222 178.074 176.870 -0.030 0.000 1.133 331 L CA -0.166 54.656 54.840 -0.030 0.000 0.880 331 L CB -0.122 41.914 42.059 -0.039 0.000 1.033 331 L HN 0.481 nan 8.230 nan 0.000 0.450 332 Q N 1.379 121.164 119.800 -0.025 0.000 2.311 332 Q HA 0.292 4.633 4.340 0.001 0.000 0.272 332 Q C 0.182 176.169 176.000 -0.022 0.000 1.012 332 Q CA -0.298 55.491 55.803 -0.024 0.000 0.891 332 Q CB 1.082 29.808 28.738 -0.020 0.000 1.201 332 Q HN 0.315 nan 8.270 nan 0.000 0.391 333 A N 5.504 128.311 122.820 -0.023 0.000 2.462 333 A HA 0.194 4.514 4.320 0.001 0.000 0.243 333 A C -1.737 175.836 177.584 -0.018 0.000 1.076 333 A CA -1.140 50.885 52.037 -0.020 0.000 0.773 333 A CB -0.017 18.971 19.000 -0.019 0.000 1.010 333 A HN 0.797 nan 8.150 nan 0.000 0.493 334 P HA 0.154 nan 4.420 nan 0.000 0.217 334 P C 0.721 178.011 177.300 -0.016 0.000 1.151 334 P CA 1.601 64.692 63.100 -0.015 0.000 0.828 334 P CB 0.150 31.842 31.700 -0.013 0.000 0.788 335 G N 0.000 108.791 108.800 -0.015 0.000 5.446 335 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 335 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 335 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 335 G HN 0.000 nan 8.290 nan 0.000 0.925