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 2x7h_1_A DATA FIRST_RESID 29 DATA SEQUENCE IPQAMQKLVV TRLSPNFREA VTLSRDCPVP LPGDGDLLVR NRFVGVNASD DATA SEQUENCE INYSAGRYDP SVKPPFDIGF EGIGEVVALG LSASARYTVG QAVAYMAPGS DATA SEQUENCE FAEYTVVPAS IATPVPSVKP EYLTLLVSGT TAYISLKELG GLSEGKKVLV DATA SEQUENCE TAAAGGTGQF AMQLSKKAKC HVIGTCSSDE KSAFLKSLGC DRPINYKTEP DATA SEQUENCE VGTVLKQEYP EGVDVVYESV GGAMFDLAVD ALATKGRLIV IGFISGYQTP DATA SEQUENCE TGLSPVKAGT LPAKLLKKSA SVQGFFLNHY LSKYQAAMSH LLEMCVSGDL DATA SEQUENCE VCEVDLGDLS PEGRFTGLES IFRAVNYMYM GKNTGKIVVE LPH 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 29 I HA 0.000 nan 4.170 nan 0.000 0.288 29 I C 0.000 176.023 176.117 -0.156 0.000 1.063 29 I CA 0.000 61.210 61.300 -0.150 0.000 1.566 29 I CB 0.000 37.933 38.000 -0.111 0.000 1.214 30 P HA 0.639 nan 4.420 nan 0.000 0.272 30 P C 1.005 178.223 177.300 -0.137 0.000 1.240 30 P CA 0.733 63.764 63.100 -0.113 0.000 0.791 30 P CB 0.760 32.425 31.700 -0.058 0.000 0.978 31 Q N 0.386 120.138 119.800 -0.080 0.000 2.083 31 Q HA 0.241 4.737 4.340 0.260 0.000 0.198 31 Q C 1.268 177.227 176.000 -0.067 0.000 0.969 31 Q CA 1.510 57.271 55.803 -0.070 0.000 0.838 31 Q CB -0.622 28.091 28.738 -0.042 0.000 0.900 31 Q HN 0.924 nan 8.270 nan 0.000 0.436 32 A N -0.621 122.172 122.820 -0.044 0.000 2.386 32 A HA 0.900 5.377 4.320 0.260 0.000 0.308 32 A C -0.134 177.457 177.584 0.012 0.000 1.128 32 A CA -0.283 51.743 52.037 -0.019 0.000 0.789 32 A CB 1.351 20.349 19.000 -0.003 0.000 1.325 32 A HN 0.988 nan 8.150 nan 0.000 0.437 33 M N -0.596 119.028 119.600 0.040 0.000 2.755 33 M HA 0.590 5.226 4.480 0.260 0.000 0.273 33 M C -1.515 174.831 176.300 0.077 0.000 1.278 33 M CA -0.663 54.694 55.300 0.096 0.000 0.819 33 M CB 1.506 34.219 32.600 0.188 0.000 1.694 33 M HN 0.559 nan 8.290 nan 0.000 0.460 34 Q N 1.328 121.179 119.800 0.084 0.000 2.235 34 Q HA 0.685 5.181 4.340 0.260 0.000 0.256 34 Q C -1.398 174.647 176.000 0.076 0.000 0.951 34 Q CA -0.859 54.985 55.803 0.067 0.000 0.890 34 Q CB 2.433 31.206 28.738 0.058 0.000 1.279 34 Q HN 0.685 nan 8.270 nan 0.000 0.444 35 K N 0.364 120.807 120.400 0.071 0.000 2.575 35 K HA 0.482 4.958 4.320 0.260 0.000 0.279 35 K C -1.416 175.229 176.600 0.076 0.000 0.969 35 K CA -0.854 55.482 56.287 0.081 0.000 0.868 35 K CB 1.040 33.590 32.500 0.084 0.000 1.457 35 K HN 0.406 nan 8.250 nan 0.000 0.426 36 L N 1.825 123.104 121.223 0.093 0.000 2.350 36 L HA 0.521 5.017 4.340 0.260 0.000 0.275 36 L C -0.640 176.254 176.870 0.040 0.000 1.099 36 L CA -1.137 53.746 54.840 0.071 0.000 0.808 36 L CB 1.488 43.592 42.059 0.075 0.000 1.149 36 L HN 0.389 nan 8.230 nan 0.000 0.442 37 V N 3.097 122.999 119.914 -0.021 0.000 2.686 37 V HA 0.243 4.519 4.120 0.260 0.000 0.306 37 V C -0.055 175.919 176.094 -0.199 0.000 1.065 37 V CA -0.758 61.490 62.300 -0.086 0.000 0.894 37 V CB 2.298 34.082 31.823 -0.064 0.000 1.004 37 V HN 0.398 nan 8.190 nan 0.000 0.424 38 V N 4.370 124.063 119.914 -0.369 0.000 2.421 38 V HA 0.144 4.420 4.120 0.260 0.000 0.271 38 V C 1.422 177.229 176.094 -0.478 0.000 1.031 38 V CA 0.928 62.900 62.300 -0.546 0.000 1.032 38 V CB 0.733 31.931 31.823 -1.041 0.000 1.009 38 V HN 1.138 nan 8.190 nan 0.000 0.477 39 T N 2.009 116.390 114.554 -0.288 0.000 2.990 39 T HA 0.246 4.752 4.350 0.260 0.000 0.250 39 T C 0.627 175.236 174.700 -0.152 0.000 1.041 39 T CA -0.160 61.825 62.100 -0.191 0.000 1.010 39 T CB 0.354 69.150 68.868 -0.121 0.000 1.003 39 T HN 0.495 nan 8.240 nan 0.000 0.499 40 R N 0.457 120.862 120.500 -0.159 0.000 2.604 40 R HA 0.574 5.070 4.340 0.260 0.000 0.281 40 R C -1.612 174.635 176.300 -0.089 0.000 1.020 40 R CA -0.865 55.176 56.100 -0.098 0.000 0.899 40 R CB 1.322 31.582 30.300 -0.066 0.000 1.205 40 R HN 0.179 nan 8.270 nan 0.000 0.450 41 L N 3.040 124.242 121.223 -0.035 0.000 2.369 41 L HA 0.373 4.869 4.340 0.260 0.000 0.279 41 L C -0.067 176.811 176.870 0.013 0.000 1.108 41 L CA 0.165 55.011 54.840 0.009 0.000 0.852 41 L CB 1.214 43.305 42.059 0.053 0.000 1.169 41 L HN 0.610 nan 8.230 nan 0.000 0.452 42 S N 3.996 119.709 115.700 0.021 0.000 2.556 42 S HA 0.404 5.030 4.470 0.260 0.000 0.280 42 S C -2.311 172.326 174.600 0.062 0.000 1.141 42 S CA -0.808 57.412 58.200 0.034 0.000 0.883 42 S CB 1.987 65.196 63.200 0.016 0.000 1.103 42 S HN 0.372 nan 8.310 nan 0.000 0.453 43 P HA 0.017 nan 4.420 nan 0.000 0.237 43 P C -0.020 177.328 177.300 0.081 0.000 1.178 43 P CA 0.249 63.403 63.100 0.091 0.000 0.766 43 P CB -0.248 31.501 31.700 0.082 0.000 0.876 44 N N 0.337 119.079 118.700 0.070 0.000 2.415 44 N HA -0.001 4.895 4.740 0.260 0.000 0.250 44 N C 0.574 176.166 175.510 0.136 0.000 1.127 44 N CA -0.354 52.747 53.050 0.084 0.000 0.945 44 N CB -0.146 38.374 38.487 0.055 0.000 1.196 44 N HN -0.123 nan 8.380 nan 0.000 0.499 45 F N 4.262 124.242 119.950 0.051 0.000 2.095 45 F HA -0.157 4.526 4.527 0.260 0.000 0.298 45 F C 2.296 178.220 175.800 0.207 0.000 1.104 45 F CA 1.366 59.428 58.000 0.104 0.000 1.232 45 F CB 0.142 39.195 39.000 0.089 0.000 0.987 45 F HN 0.461 nan 8.300 nan 0.000 0.475 46 R N 1.019 121.743 120.500 0.373 0.000 2.096 46 R HA -0.149 4.347 4.340 0.260 0.000 0.235 46 R C 1.942 178.264 176.300 0.037 0.000 1.127 46 R CA 2.084 58.328 56.100 0.240 0.000 0.968 46 R CB -0.709 29.674 30.300 0.138 0.000 0.861 46 R HN 0.446 nan 8.270 nan 0.000 0.440 47 E N -1.040 119.176 120.200 0.026 0.000 2.285 47 E HA 0.008 4.514 4.350 0.260 0.000 0.194 47 E C 1.558 178.129 176.600 -0.049 0.000 0.997 47 E CA 0.785 57.174 56.400 -0.018 0.000 0.845 47 E CB 0.114 29.812 29.700 -0.003 0.000 0.782 47 E HN 0.454 nan 8.360 nan 0.000 0.491 48 A N 0.787 123.562 122.820 -0.076 0.000 1.984 48 A HA 0.090 4.566 4.320 0.260 0.000 0.214 48 A C 1.058 178.521 177.584 -0.202 0.000 1.173 48 A CA 0.286 52.242 52.037 -0.135 0.000 0.673 48 A CB 0.553 19.470 19.000 -0.138 0.000 0.830 48 A HN 0.028 nan 8.150 nan 0.000 0.453 49 V N 0.784 120.562 119.914 -0.228 0.000 2.495 49 V HA 0.486 4.762 4.120 0.260 0.000 0.298 49 V C -0.419 175.687 176.094 0.019 0.000 1.031 49 V CA -0.414 61.741 62.300 -0.242 0.000 0.871 49 V CB 1.637 33.047 31.823 -0.688 0.000 0.988 49 V HN 0.264 nan 8.190 nan 0.000 0.432 50 T N 5.162 119.721 114.554 0.010 0.000 2.856 50 T HA 0.491 4.997 4.350 0.260 0.000 0.283 50 T C -0.648 174.123 174.700 0.118 0.000 1.008 50 T CA -0.406 61.729 62.100 0.059 0.000 0.997 50 T CB 1.579 70.438 68.868 -0.015 0.000 0.992 50 T HN 0.418 nan 8.240 nan 0.000 0.454 51 L N 3.530 124.849 121.223 0.161 0.000 2.342 51 L HA 0.475 4.971 4.340 0.260 0.000 0.285 51 L C 0.288 177.196 176.870 0.065 0.000 1.095 51 L CA 0.160 55.084 54.840 0.140 0.000 0.843 51 L CB 0.340 42.507 42.059 0.179 0.000 1.201 51 L HN 0.599 nan 8.230 nan 0.000 0.445 52 S N 4.839 120.569 115.700 0.051 0.000 2.475 52 S HA 0.436 5.062 4.470 0.260 0.000 0.281 52 S C 1.064 175.685 174.600 0.035 0.000 1.198 52 S CA -0.461 57.757 58.200 0.031 0.000 1.063 52 S CB 0.586 63.799 63.200 0.021 0.000 0.972 52 S HN 0.818 nan 8.310 nan 0.000 0.486 53 R N 2.350 122.866 120.500 0.026 0.000 2.282 53 R HA 0.205 4.701 4.340 0.260 0.000 0.195 53 R C -0.413 175.901 176.300 0.024 0.000 0.909 53 R CA 0.236 56.352 56.100 0.027 0.000 1.039 53 R CB 0.311 30.623 30.300 0.021 0.000 1.015 53 R HN 0.502 nan 8.270 nan 0.000 0.513 54 D N 0.123 120.534 120.400 0.018 0.000 2.957 54 D HA 0.144 4.940 4.640 0.260 0.000 0.352 54 D C -0.926 175.381 176.300 0.011 0.000 1.352 54 D CA -0.141 53.867 54.000 0.013 0.000 0.831 54 D CB 0.453 41.257 40.800 0.007 0.000 1.147 54 D HN 0.074 nan 8.370 nan 0.000 0.467 55 C N 2.477 121.788 119.300 0.018 0.000 2.452 55 C HA 0.390 5.006 4.460 0.260 0.000 0.379 55 C C -1.772 173.222 174.990 0.006 0.000 1.275 55 C CA -1.394 57.633 59.018 0.016 0.000 2.056 55 C CB 0.755 28.513 27.740 0.029 0.000 2.506 55 C HN 0.288 nan 8.230 nan 0.000 0.560 56 P HA 0.104 nan 4.420 nan 0.000 0.269 56 P C -0.553 176.728 177.300 -0.032 0.000 1.209 56 P CA 0.123 63.209 63.100 -0.023 0.000 0.776 56 P CB 0.371 32.057 31.700 -0.023 0.000 0.876 57 V N 5.449 125.318 119.914 -0.075 0.000 2.470 57 V HA 0.126 4.402 4.120 0.260 0.000 0.276 57 V C -1.364 174.676 176.094 -0.090 0.000 1.040 57 V CA -1.021 61.206 62.300 -0.120 0.000 1.008 57 V CB 0.038 31.683 31.823 -0.297 0.000 0.990 57 V HN 0.634 nan 8.190 nan 0.000 0.477 58 P HA 0.286 nan 4.420 nan 0.000 0.275 58 P C -0.810 176.456 177.300 -0.057 0.000 1.228 58 P CA -0.327 62.749 63.100 -0.040 0.000 0.786 58 P CB 1.058 32.748 31.700 -0.017 0.000 0.927 59 L N 3.629 124.822 121.223 -0.049 0.000 2.322 59 L HA 0.429 4.925 4.340 0.260 0.000 0.279 59 L C -1.835 175.009 176.870 -0.042 0.000 1.036 59 L CA -2.046 52.763 54.840 -0.051 0.000 0.807 59 L CB 1.558 43.590 42.059 -0.046 0.000 1.226 59 L HN 0.296 nan 8.230 nan 0.000 0.433 60 P HA 0.194 nan 4.420 nan 0.000 0.279 60 P C -0.108 177.172 177.300 -0.034 0.000 1.239 60 P CA -0.228 62.846 63.100 -0.043 0.000 0.789 60 P CB 1.219 32.891 31.700 -0.046 0.000 0.933 61 G N 1.131 109.911 108.800 -0.032 0.000 2.553 61 G HA2 -0.017 4.099 3.960 0.260 0.000 0.278 61 G HA3 -0.017 4.099 3.960 0.260 0.000 0.278 61 G C 0.679 175.567 174.900 -0.019 0.000 1.349 61 G CA -0.119 44.966 45.100 -0.024 0.000 1.037 61 G HN 0.486 nan 8.290 nan 0.000 0.508 62 D N -1.146 119.246 120.400 -0.013 0.000 2.149 62 D HA -0.044 4.752 4.640 0.260 0.000 0.198 62 D C 2.275 178.574 176.300 -0.002 0.000 0.990 62 D CA 1.754 55.751 54.000 -0.005 0.000 0.839 62 D CB -0.354 40.444 40.800 -0.002 0.000 0.948 62 D HN 0.384 nan 8.370 nan 0.000 0.460 63 G N -0.868 107.928 108.800 -0.007 0.000 3.284 63 G HA2 0.102 4.218 3.960 0.260 0.000 0.236 63 G HA3 0.102 4.218 3.960 0.260 0.000 0.236 63 G C -0.226 174.660 174.900 -0.023 0.000 1.158 63 G CA -0.307 44.791 45.100 -0.004 0.000 0.774 63 G HN 0.113 nan 8.290 nan 0.000 0.545 64 D N 0.044 120.421 120.400 -0.038 0.000 2.299 64 D HA 0.506 5.302 4.640 0.260 0.000 0.243 64 D C -0.109 176.137 176.300 -0.090 0.000 0.982 64 D CA -0.284 53.672 54.000 -0.073 0.000 0.924 64 D CB 2.325 43.083 40.800 -0.070 0.000 1.238 64 D HN -0.066 nan 8.370 nan 0.000 0.484 65 L N 0.939 122.074 121.223 -0.147 0.000 2.331 65 L HA 0.433 4.929 4.340 0.260 0.000 0.275 65 L C -0.455 176.338 176.870 -0.127 0.000 1.022 65 L CA -1.101 53.645 54.840 -0.156 0.000 0.812 65 L CB 1.406 43.305 42.059 -0.267 0.000 1.257 65 L HN 0.072 nan 8.230 nan 0.000 0.435 66 L N 3.376 124.555 121.223 -0.073 0.000 2.265 66 L HA 0.465 4.961 4.340 0.260 0.000 0.289 66 L C -0.586 176.287 176.870 0.005 0.000 1.033 66 L CA -0.147 54.674 54.840 -0.032 0.000 0.814 66 L CB 1.475 43.532 42.059 -0.003 0.000 1.203 66 L HN 0.244 nan 8.230 nan 0.000 0.423 67 V N 5.757 125.663 119.914 -0.014 0.000 2.370 67 V HA 0.444 4.720 4.120 0.260 0.000 0.279 67 V C 0.312 176.429 176.094 0.039 0.000 1.029 67 V CA -0.733 61.575 62.300 0.013 0.000 0.870 67 V CB 1.325 33.134 31.823 -0.023 0.000 0.984 67 V HN 0.716 nan 8.190 nan 0.000 0.451 68 R N 4.663 125.158 120.500 -0.008 0.000 2.242 68 R HA 0.185 4.681 4.340 0.260 0.000 0.334 68 R C -0.027 176.181 176.300 -0.153 0.000 1.071 68 R CA -0.329 55.586 56.100 -0.307 0.000 0.922 68 R CB 0.111 30.166 30.300 -0.407 0.000 1.023 68 R HN 0.712 nan 8.270 nan 0.000 0.458 69 N N 3.288 121.902 118.700 -0.144 0.000 2.475 69 N HA -0.023 4.873 4.740 0.260 0.000 0.267 69 N C 0.527 176.071 175.510 0.056 0.000 1.169 69 N CA 0.039 53.105 53.050 0.027 0.000 0.947 69 N CB 1.551 40.079 38.487 0.067 0.000 1.061 69 N HN 0.540 nan 8.380 nan 0.000 0.466 70 R N 2.098 122.628 120.500 0.050 0.000 2.167 70 R HA 0.281 4.777 4.340 0.260 0.000 0.201 70 R C -0.615 175.347 176.300 -0.564 0.000 1.024 70 R CA 1.029 57.002 56.100 -0.211 0.000 1.053 70 R CB 0.334 30.445 30.300 -0.315 0.000 0.987 70 R HN 0.449 nan 8.270 nan 0.000 0.493 71 F N 0.191 120.172 119.950 0.053 0.000 2.565 71 F HA 0.481 5.150 4.527 0.236 0.000 0.313 71 F C -0.547 175.280 175.800 0.044 0.000 1.091 71 F CA -1.249 56.773 58.000 0.037 0.000 0.915 71 F CB 2.259 41.273 39.000 0.023 0.000 1.208 71 F HN -0.177 nan 8.300 nan 0.000 0.453 72 V N -0.480 119.578 119.914 0.239 0.000 2.823 72 V HA 1.003 5.279 4.120 0.260 0.000 0.312 72 V C -0.248 175.974 176.094 0.213 0.000 1.072 72 V CA -0.920 61.507 62.300 0.210 0.000 0.937 72 V CB 1.390 33.388 31.823 0.291 0.000 1.013 72 V HN 0.955 nan 8.190 nan 0.000 0.430 73 G N 1.755 110.676 108.800 0.202 0.000 2.356 73 G HA2 0.566 4.682 3.960 0.260 0.000 0.298 73 G HA3 0.566 4.682 3.960 0.260 0.000 0.298 73 G C -0.733 174.323 174.900 0.260 0.000 1.145 73 G CA -0.605 44.601 45.100 0.177 0.000 0.850 73 G HN 0.977 nan 8.290 nan 0.000 0.487 74 V N 3.615 123.628 119.914 0.166 0.000 2.407 74 V HA 0.345 4.621 4.120 0.260 0.000 0.278 74 V C -0.218 175.964 176.094 0.146 0.000 1.037 74 V CA -0.879 61.507 62.300 0.144 0.000 0.900 74 V CB 1.180 32.972 31.823 -0.052 0.000 0.983 74 V HN 0.694 nan 8.190 nan 0.000 0.459 75 N N 2.540 121.357 118.700 0.195 0.000 2.240 75 N HA 0.464 5.360 4.740 0.260 0.000 0.302 75 N C 0.889 176.552 175.510 0.255 0.000 1.106 75 N CA -0.093 53.096 53.050 0.230 0.000 0.778 75 N CB 2.407 41.104 38.487 0.350 0.000 1.431 75 N HN 0.612 nan 8.380 nan 0.000 0.479 76 A N 1.391 124.356 122.820 0.242 0.000 1.917 76 A HA -0.154 4.322 4.320 0.260 0.000 0.219 76 A C 1.901 179.765 177.584 0.466 0.000 1.182 76 A CA 1.833 54.077 52.037 0.345 0.000 0.633 76 A CB -0.406 18.785 19.000 0.317 0.000 0.819 76 A HN 0.589 nan 8.150 nan 0.000 0.448 77 S N -0.208 115.715 115.700 0.373 0.000 2.603 77 S HA -0.045 4.581 4.470 0.260 0.000 0.229 77 S C 1.116 176.017 174.600 0.500 0.000 0.972 77 S CA 0.548 58.951 58.200 0.338 0.000 0.935 77 S CB -0.475 62.923 63.200 0.331 0.000 0.769 77 S HN 0.525 nan 8.310 nan 0.000 0.536 78 D N 2.096 122.739 120.400 0.406 0.000 2.158 78 D HA -0.145 4.651 4.640 0.260 0.000 0.197 78 D C 1.767 178.295 176.300 0.379 0.000 0.995 78 D CA 1.156 55.299 54.000 0.238 0.000 0.846 78 D CB -0.257 40.641 40.800 0.164 0.000 0.941 78 D HN 0.646 nan 8.370 nan 0.000 0.456 79 I N -1.930 118.855 120.570 0.358 0.000 2.876 79 I HA -0.041 4.285 4.170 0.260 0.000 0.264 79 I C 1.518 177.788 176.117 0.256 0.000 1.204 79 I CA 0.666 62.157 61.300 0.319 0.000 1.485 79 I CB -0.102 38.004 38.000 0.178 0.000 1.103 79 I HN -0.247 nan 8.210 nan 0.000 0.446 80 N N 0.995 119.840 118.700 0.241 0.000 2.188 80 N HA -0.190 4.706 4.740 0.260 0.000 0.184 80 N C 1.746 177.510 175.510 0.424 0.000 1.018 80 N CA 1.438 54.620 53.050 0.220 0.000 0.858 80 N CB -0.493 38.030 38.487 0.060 0.000 0.989 80 N HN 0.493 nan 8.380 nan 0.000 0.426 81 Y N 2.096 122.611 120.300 0.358 0.000 2.163 81 Y HA -0.174 4.536 4.550 0.266 0.000 0.288 81 Y C 2.699 178.764 175.900 0.275 0.000 1.136 81 Y CA 1.686 59.929 58.100 0.237 0.000 1.147 81 Y CB -0.422 38.022 38.460 -0.028 0.000 0.987 81 Y HN 0.115 nan 8.280 nan 0.000 0.509 82 S N -0.260 115.643 115.700 0.339 0.000 2.419 82 S HA -0.145 4.481 4.470 0.260 0.000 0.233 82 S C 2.038 176.721 174.600 0.137 0.000 1.016 82 S CA 0.785 59.092 58.200 0.178 0.000 0.974 82 S CB -0.812 62.445 63.200 0.096 0.000 0.786 82 S HN 0.411 nan 8.310 nan 0.000 0.492 83 A N 0.921 123.839 122.820 0.163 0.000 2.206 83 A HA 0.509 4.985 4.320 0.260 0.000 0.211 83 A C 1.830 179.483 177.584 0.115 0.000 1.158 83 A CA 0.692 52.801 52.037 0.120 0.000 0.761 83 A CB -1.222 17.847 19.000 0.115 0.000 0.801 83 A HN 1.581 nan 8.150 nan 0.000 0.473 84 G N -0.831 108.051 108.800 0.136 0.000 2.136 84 G HA2 -0.285 3.831 3.960 0.260 0.000 0.242 84 G HA3 -0.285 3.831 3.960 0.260 0.000 0.242 84 G C 0.846 175.769 174.900 0.038 0.000 0.989 84 G CA 0.533 45.674 45.100 0.069 0.000 0.682 84 G HN 0.556 nan 8.290 nan 0.000 0.522 85 R N -1.224 119.339 120.500 0.105 0.000 2.276 85 R HA 0.183 4.679 4.340 0.260 0.000 0.203 85 R C 1.827 178.126 176.300 -0.001 0.000 1.017 85 R CA 0.972 57.097 56.100 0.042 0.000 1.010 85 R CB -0.118 30.186 30.300 0.008 0.000 0.900 85 R HN 0.596 nan 8.270 nan 0.000 0.469 86 Y N -0.438 119.823 120.300 -0.065 0.000 2.420 86 Y HA -0.001 4.705 4.550 0.261 0.000 0.292 86 Y C 0.529 176.377 175.900 -0.087 0.000 1.119 86 Y CA 0.290 58.365 58.100 -0.043 0.000 1.229 86 Y CB 0.604 39.104 38.460 0.066 0.000 1.026 86 Y HN -0.101 nan 8.280 nan 0.000 0.554 87 D N -1.524 118.880 120.400 0.007 0.000 2.445 87 D HA 0.173 4.969 4.640 0.260 0.000 0.236 87 D C -2.569 173.684 176.300 -0.079 0.000 1.315 87 D CA -1.605 52.363 54.000 -0.054 0.000 0.924 87 D CB 1.081 41.829 40.800 -0.087 0.000 1.447 87 D HN -0.123 nan 8.370 nan 0.000 0.532 88 P HA -0.077 nan 4.420 nan 0.000 0.231 88 P C 1.253 178.538 177.300 -0.024 0.000 1.158 88 P CA 0.767 63.852 63.100 -0.026 0.000 0.763 88 P CB 0.266 31.957 31.700 -0.015 0.000 0.805 89 S N -2.264 113.414 115.700 -0.036 0.000 2.496 89 S HA 0.026 4.652 4.470 0.260 0.000 0.224 89 S C 0.801 175.381 174.600 -0.034 0.000 0.996 89 S CA 0.004 58.187 58.200 -0.028 0.000 0.927 89 S CB -0.781 62.403 63.200 -0.027 0.000 0.774 89 S HN -0.122 nan 8.310 nan 0.000 0.524 90 V N 3.153 123.024 119.914 -0.072 0.000 2.432 90 V HA 0.295 4.571 4.120 0.260 0.000 0.271 90 V C 0.149 176.246 176.094 0.005 0.000 1.046 90 V CA -0.458 61.786 62.300 -0.093 0.000 0.945 90 V CB 0.850 32.514 31.823 -0.264 0.000 0.992 90 V HN 0.369 nan 8.190 nan 0.000 0.471 91 K N 5.904 126.347 120.400 0.073 0.000 2.118 91 K HA 0.451 4.927 4.320 0.260 0.000 0.264 91 K C -2.464 174.296 176.600 0.266 0.000 1.000 91 K CA -1.583 54.785 56.287 0.135 0.000 0.929 91 K CB 0.786 33.328 32.500 0.070 0.000 1.021 91 K HN 0.379 nan 8.250 nan 0.000 0.463 92 P HA 0.080 nan 4.420 nan 0.000 0.270 92 P C -2.421 174.900 177.300 0.035 0.000 1.223 92 P CA -0.914 62.202 63.100 0.026 0.000 0.785 92 P CB -0.145 31.473 31.700 -0.137 0.000 0.923 93 P HA 0.377 nan 4.420 nan 0.000 0.282 93 P C -1.256 176.073 177.300 0.048 0.000 1.249 93 P CA -0.164 62.886 63.100 -0.083 0.000 0.806 93 P CB 0.539 32.206 31.700 -0.055 0.000 0.984 94 F N -1.262 118.676 119.950 -0.020 0.000 2.645 94 F HA 0.535 5.217 4.527 0.258 0.000 0.310 94 F C -0.525 175.287 175.800 0.021 0.000 1.102 94 F CA -1.312 56.685 58.000 -0.005 0.000 0.952 94 F CB 0.455 39.440 39.000 -0.025 0.000 1.326 94 F HN 0.021 nan 8.300 nan 0.000 0.456 95 D N 1.272 121.837 120.400 0.276 0.000 2.377 95 D HA 0.562 5.359 4.640 0.260 0.000 0.245 95 D C -0.605 175.846 176.300 0.252 0.000 1.196 95 D CA 0.199 54.303 54.000 0.172 0.000 0.962 95 D CB 1.839 42.709 40.800 0.115 0.000 1.127 95 D HN 0.781 nan 8.370 nan 0.000 0.471 96 I N -1.939 118.666 120.570 0.058 0.000 3.093 96 I HA 0.526 4.852 4.170 0.260 0.000 0.308 96 I C -1.177 174.573 176.117 -0.612 0.000 1.303 96 I CA -0.130 61.086 61.300 -0.139 0.000 0.975 96 I CB 2.031 40.067 38.000 0.061 0.000 1.286 96 I HN 0.545 nan 8.210 nan 0.000 0.459 97 G N 3.888 111.913 108.800 -1.291 0.000 3.225 97 G HA2 -0.134 3.982 3.960 0.260 0.000 0.686 97 G HA3 -0.134 3.982 3.960 0.260 0.000 0.686 97 G C -0.856 173.446 174.900 -0.997 0.000 1.105 97 G CA -0.355 43.588 45.100 -1.927 0.000 0.831 97 G HN 0.507 nan 8.290 nan 0.000 0.578 98 F N 0.945 120.533 119.950 -0.604 0.000 2.746 98 F HA 0.318 4.997 4.527 0.254 0.000 0.297 98 F C 1.479 177.129 175.800 -0.251 0.000 1.113 98 F CA 0.863 58.636 58.000 -0.378 0.000 1.367 98 F CB 0.517 39.332 39.000 -0.308 0.000 1.111 98 F HN 0.851 nan 8.300 nan 0.000 0.590 99 E N -1.244 118.884 120.200 -0.119 0.000 2.380 99 E HA 0.619 5.125 4.350 0.260 0.000 0.281 99 E C -0.834 175.540 176.600 -0.376 0.000 0.999 99 E CA -1.068 55.169 56.400 -0.272 0.000 0.800 99 E CB 1.706 31.339 29.700 -0.111 0.000 1.228 99 E HN -0.023 nan 8.360 nan 0.000 0.436 100 G N 1.190 109.491 108.800 -0.833 0.000 2.692 100 G HA2 0.657 4.773 3.960 0.260 0.000 0.291 100 G HA3 0.657 4.773 3.960 0.260 0.000 0.291 100 G C -1.774 172.920 174.900 -0.344 0.000 1.423 100 G CA -0.838 43.957 45.100 -0.508 0.000 0.843 100 G HN 0.619 nan 8.290 nan 0.000 0.486 101 I N 0.113 120.699 120.570 0.028 0.000 2.656 101 I HA 0.789 5.115 4.170 0.260 0.000 0.292 101 I C 0.136 176.382 176.117 0.214 0.000 1.144 101 I CA -0.134 61.262 61.300 0.159 0.000 1.038 101 I CB 2.050 40.172 38.000 0.203 0.000 1.244 101 I HN 1.162 nan 8.210 nan 0.000 0.420 102 G N 5.148 114.077 108.800 0.215 0.000 2.364 102 G HA2 0.347 4.463 3.960 0.260 0.000 0.286 102 G HA3 0.347 4.463 3.960 0.260 0.000 0.286 102 G C -2.002 172.995 174.900 0.162 0.000 1.241 102 G CA -0.632 44.576 45.100 0.180 0.000 0.887 102 G HN 0.500 nan 8.290 nan 0.000 0.484 103 E N -0.427 119.855 120.200 0.137 0.000 2.191 103 E HA 0.552 5.058 4.350 0.260 0.000 0.274 103 E C -0.223 176.430 176.600 0.089 0.000 0.948 103 E CA -0.698 55.773 56.400 0.118 0.000 0.802 103 E CB 2.468 32.242 29.700 0.123 0.000 1.137 103 E HN 0.338 nan 8.360 nan 0.000 0.397 104 V N 3.528 123.489 119.914 0.079 0.000 2.450 104 V HA -0.020 4.256 4.120 0.260 0.000 0.281 104 V C 1.086 177.218 176.094 0.064 0.000 1.019 104 V CA 0.282 62.612 62.300 0.051 0.000 1.062 104 V CB 0.379 32.231 31.823 0.049 0.000 0.979 104 V HN 0.736 nan 8.190 nan 0.000 0.477 105 V N 2.076 122.030 119.914 0.068 0.000 3.621 105 V HA 0.760 5.036 4.120 0.260 0.000 0.263 105 V C 0.610 176.727 176.094 0.039 0.000 1.272 105 V CA 0.715 63.059 62.300 0.073 0.000 1.080 105 V CB 0.054 31.955 31.823 0.130 0.000 0.816 105 V HN 0.921 nan 8.190 nan 0.000 0.451 106 A N 0.844 123.677 122.820 0.023 0.000 2.612 106 A HA 0.881 5.357 4.320 0.260 0.000 0.293 106 A C -1.219 176.362 177.584 -0.006 0.000 1.075 106 A CA -0.270 51.769 52.037 0.003 0.000 0.680 106 A CB 1.871 20.860 19.000 -0.018 0.000 1.279 106 A HN 1.280 nan 8.150 nan 0.000 0.411 107 L N -1.096 120.124 121.223 -0.004 0.000 2.710 107 L HA 0.915 5.411 4.340 0.260 0.000 0.260 107 L C 0.081 176.950 176.870 -0.002 0.000 0.993 107 L CA -0.632 54.203 54.840 -0.009 0.000 0.877 107 L CB 1.323 43.386 42.059 0.007 0.000 1.461 107 L HN 1.182 nan 8.230 nan 0.000 0.413 108 G N 0.394 109.191 108.800 -0.005 0.000 2.606 108 G HA2 0.350 4.466 3.960 0.260 0.000 0.252 108 G HA3 0.350 4.466 3.960 0.260 0.000 0.252 108 G C 0.368 175.276 174.900 0.013 0.000 1.206 108 G CA -0.320 44.780 45.100 -0.000 0.000 0.861 108 G HN 0.721 nan 8.290 nan 0.000 0.561 109 L N 0.997 122.226 121.223 0.011 0.000 2.012 109 L HA -0.090 4.406 4.340 0.260 0.000 0.210 109 L C 2.942 179.826 176.870 0.023 0.000 1.073 109 L CA 2.426 57.275 54.840 0.016 0.000 0.748 109 L CB -0.682 41.383 42.059 0.010 0.000 0.891 109 L HN 0.487 nan 8.230 nan 0.000 0.431 110 S N -0.411 115.302 115.700 0.021 0.000 2.368 110 S HA -0.148 4.478 4.470 0.260 0.000 0.225 110 S C 2.075 176.703 174.600 0.047 0.000 1.030 110 S CA 1.059 59.275 58.200 0.027 0.000 0.999 110 S CB -0.576 62.636 63.200 0.021 0.000 0.844 110 S HN 0.653 nan 8.310 nan 0.000 0.459 111 A N 1.664 124.517 122.820 0.055 0.000 1.972 111 A HA -0.107 4.369 4.320 0.260 0.000 0.219 111 A C 2.266 179.937 177.584 0.145 0.000 1.169 111 A CA 1.872 53.971 52.037 0.102 0.000 0.635 111 A CB -0.855 18.180 19.000 0.057 0.000 0.810 111 A HN 0.625 nan 8.150 nan 0.000 0.446 112 S N -0.208 115.546 115.700 0.089 0.000 2.507 112 S HA 0.175 4.801 4.470 0.260 0.000 0.235 112 S C 1.827 176.461 174.600 0.057 0.000 0.988 112 S CA 1.020 59.269 58.200 0.082 0.000 0.944 112 S CB -0.432 62.798 63.200 0.051 0.000 0.762 112 S HN 0.826 nan 8.310 nan 0.000 0.526 113 A N 1.908 124.756 122.820 0.046 0.000 1.969 113 A HA 0.090 4.566 4.320 0.260 0.000 0.218 113 A C 2.403 179.978 177.584 -0.015 0.000 1.169 113 A CA 1.023 53.069 52.037 0.016 0.000 0.635 113 A CB -0.285 18.724 19.000 0.015 0.000 0.810 113 A HN 0.600 nan 8.150 nan 0.000 0.445 114 R N -3.248 117.241 120.500 -0.018 0.000 2.287 114 R HA 0.253 4.749 4.340 0.260 0.000 0.197 114 R C -0.565 175.506 176.300 -0.382 0.000 0.900 114 R CA 0.080 56.067 56.100 -0.189 0.000 1.052 114 R CB 0.362 30.531 30.300 -0.219 0.000 1.117 114 R HN 0.528 nan 8.270 nan 0.000 0.568 115 Y N -0.404 119.902 120.300 0.010 0.000 2.598 115 Y HA 0.427 5.122 4.550 0.240 0.000 0.340 115 Y C 0.087 175.995 175.900 0.014 0.000 1.038 115 Y CA -0.653 57.456 58.100 0.014 0.000 1.100 115 Y CB 2.324 40.793 38.460 0.015 0.000 1.281 115 Y HN -0.281 nan 8.280 nan 0.000 0.488 116 T N 0.633 115.305 114.554 0.196 0.000 2.909 116 T HA 0.352 4.858 4.350 0.260 0.000 0.299 116 T C -1.055 173.709 174.700 0.107 0.000 1.073 116 T CA -0.805 61.363 62.100 0.113 0.000 0.999 116 T CB 1.601 70.510 68.868 0.069 0.000 1.098 116 T HN 0.328 nan 8.240 nan 0.000 0.477 117 V N 2.497 122.457 119.914 0.077 0.000 2.617 117 V HA 0.354 4.630 4.120 0.260 0.000 0.304 117 V C 1.596 177.731 176.094 0.070 0.000 1.040 117 V CA 1.914 64.254 62.300 0.066 0.000 1.149 117 V CB 0.225 32.078 31.823 0.049 0.000 0.914 117 V HN 1.337 nan 8.190 nan 0.000 0.487 118 G N 3.231 112.077 108.800 0.076 0.000 2.213 118 G HA2 -0.242 3.874 3.960 0.260 0.000 0.236 118 G HA3 -0.242 3.874 3.960 0.260 0.000 0.236 118 G C 0.287 175.242 174.900 0.092 0.000 0.991 118 G CA 0.300 45.448 45.100 0.079 0.000 0.629 118 G HN 0.790 nan 8.290 nan 0.000 0.517 119 Q N 0.921 120.785 119.800 0.107 0.000 2.352 119 Q HA 0.625 5.121 4.340 0.260 0.000 0.260 119 Q C 0.587 176.668 176.000 0.136 0.000 0.976 119 Q CA 0.202 56.081 55.803 0.127 0.000 0.881 119 Q CB 0.779 29.621 28.738 0.173 0.000 1.235 119 Q HN 0.945 nan 8.270 nan 0.000 0.419 120 A N 3.566 126.467 122.820 0.134 0.000 2.409 120 A HA 0.493 4.969 4.320 0.260 0.000 0.267 120 A C -0.541 177.140 177.584 0.161 0.000 1.127 120 A CA -0.318 51.807 52.037 0.147 0.000 0.795 120 A CB 0.113 19.201 19.000 0.146 0.000 1.061 120 A HN 0.655 nan 8.150 nan 0.000 0.502 121 V N -0.705 119.310 119.914 0.168 0.000 3.007 121 V HA 0.980 5.256 4.120 0.260 0.000 0.311 121 V C -0.188 176.028 176.094 0.203 0.000 1.120 121 V CA -0.323 62.082 62.300 0.176 0.000 0.980 121 V CB 1.322 33.214 31.823 0.115 0.000 1.033 121 V HN 1.782 nan 8.190 nan 0.000 0.429 122 A N 2.797 125.735 122.820 0.197 0.000 2.423 122 A HA 1.084 5.560 4.320 0.260 0.000 0.304 122 A C -1.166 176.552 177.584 0.224 0.000 1.104 122 A CA -0.595 51.543 52.037 0.168 0.000 0.757 122 A CB 1.954 21.022 19.000 0.113 0.000 1.313 122 A HN 2.292 nan 8.150 nan 0.000 0.423 123 Y N -1.731 118.606 120.300 0.062 0.000 2.592 123 Y HA 0.683 5.387 4.550 0.257 0.000 0.334 123 Y C -1.017 174.899 175.900 0.028 0.000 1.136 123 Y CA -1.207 56.909 58.100 0.027 0.000 1.042 123 Y CB 1.595 40.047 38.460 -0.015 0.000 1.325 123 Y HN 0.691 nan 8.280 nan 0.000 0.457 124 M N 3.745 123.389 119.600 0.074 0.000 2.044 124 M HA 0.871 5.507 4.480 0.260 0.000 0.333 124 M C -1.560 174.795 176.300 0.091 0.000 1.004 124 M CA -0.317 54.989 55.300 0.010 0.000 0.954 124 M CB 0.619 33.186 32.600 -0.056 0.000 1.468 124 M HN 1.055 nan 8.290 nan 0.000 0.414 125 A N 5.483 128.426 122.820 0.204 0.000 2.608 125 A HA 0.875 5.351 4.320 0.260 0.000 0.292 125 A C -3.191 174.466 177.584 0.121 0.000 1.066 125 A CA -1.113 51.014 52.037 0.150 0.000 0.676 125 A CB 1.344 20.429 19.000 0.142 0.000 1.277 125 A HN 0.537 nan 8.150 nan 0.000 0.413 126 P HA 0.463 nan 4.420 nan 0.000 0.275 126 P C 0.763 178.046 177.300 -0.028 0.000 1.228 126 P CA 1.527 64.597 63.100 -0.050 0.000 0.786 126 P CB 0.932 32.626 31.700 -0.010 0.000 0.927 127 G N 1.439 110.176 108.800 -0.104 0.000 2.140 127 G HA2 -0.248 3.868 3.960 0.260 0.000 0.211 127 G HA3 -0.248 3.868 3.960 0.260 0.000 0.211 127 G C 0.900 175.810 174.900 0.016 0.000 1.013 127 G CA 0.338 45.418 45.100 -0.033 0.000 0.705 127 G HN 0.642 nan 8.290 nan 0.000 0.508 128 S N -0.778 114.905 115.700 -0.029 0.000 2.481 128 S HA 0.197 4.823 4.470 0.260 0.000 0.231 128 S C 1.026 175.748 174.600 0.204 0.000 0.996 128 S CA 0.463 58.736 58.200 0.122 0.000 0.942 128 S CB -0.153 63.073 63.200 0.043 0.000 0.768 128 S HN 0.408 nan 8.310 nan 0.000 0.520 129 F N 3.413 123.363 119.950 0.001 0.000 2.661 129 F HA 0.736 5.416 4.527 0.254 0.000 0.356 129 F C 0.736 176.539 175.800 0.004 0.000 1.244 129 F CA -1.439 56.553 58.000 -0.014 0.000 1.290 129 F CB -1.089 37.888 39.000 -0.039 0.000 1.677 129 F HN 0.344 nan 8.300 nan 0.000 0.649 130 A N 0.901 123.836 122.820 0.192 0.000 2.608 130 A HA 0.489 4.965 4.320 0.260 0.000 0.292 130 A C 0.803 178.423 177.584 0.060 0.000 1.066 130 A CA -0.668 51.440 52.037 0.119 0.000 0.676 130 A CB 0.958 20.029 19.000 0.118 0.000 1.277 130 A HN 0.360 nan 8.150 nan 0.000 0.413 131 E N -0.571 119.648 120.200 0.032 0.000 2.150 131 E HA -0.070 4.436 4.350 0.260 0.000 0.193 131 E C -0.766 175.580 176.600 -0.424 0.000 0.985 131 E CA 1.510 57.820 56.400 -0.150 0.000 0.814 131 E CB -0.028 29.633 29.700 -0.066 0.000 0.752 131 E HN 0.577 nan 8.360 nan 0.000 0.466 132 Y N -0.873 119.428 120.300 0.001 0.000 2.457 132 Y HA 0.341 5.050 4.550 0.265 0.000 0.343 132 Y C -0.380 175.515 175.900 -0.010 0.000 0.994 132 Y CA -0.887 57.204 58.100 -0.015 0.000 1.031 132 Y CB 2.521 40.958 38.460 -0.038 0.000 1.246 132 Y HN -0.335 nan 8.280 nan 0.000 0.449 133 T N 2.399 117.013 114.554 0.100 0.000 2.921 133 T HA 0.419 4.925 4.350 0.260 0.000 0.297 133 T C -0.985 173.655 174.700 -0.100 0.000 1.013 133 T CA -0.708 61.390 62.100 -0.004 0.000 0.990 133 T CB 1.532 70.387 68.868 -0.021 0.000 1.023 133 T HN 0.294 nan 8.240 nan 0.000 0.447 134 V N 3.828 123.684 119.914 -0.098 0.000 2.432 134 V HA 0.424 4.700 4.120 0.260 0.000 0.271 134 V C -0.154 175.814 176.094 -0.209 0.000 1.046 134 V CA -0.319 61.903 62.300 -0.129 0.000 0.945 134 V CB 1.077 32.854 31.823 -0.077 0.000 0.992 134 V HN 0.697 nan 8.190 nan 0.000 0.471 135 V N 7.468 127.221 119.914 -0.268 0.000 2.531 135 V HA 0.380 4.656 4.120 0.260 0.000 0.301 135 V C -2.498 173.469 176.094 -0.212 0.000 1.034 135 V CA -2.161 59.947 62.300 -0.320 0.000 0.865 135 V CB 2.120 33.597 31.823 -0.576 0.000 0.995 135 V HN 0.689 nan 8.190 nan 0.000 0.424 136 P HA 0.124 nan 4.420 nan 0.000 0.264 136 P C 0.690 177.921 177.300 -0.115 0.000 1.193 136 P CA 0.120 63.159 63.100 -0.102 0.000 0.763 136 P CB 0.929 32.590 31.700 -0.064 0.000 0.810 137 A N 3.487 126.246 122.820 -0.103 0.000 1.978 137 A HA -0.198 4.278 4.320 0.260 0.000 0.220 137 A C 2.121 179.732 177.584 0.045 0.000 1.170 137 A CA 2.190 54.160 52.037 -0.111 0.000 0.636 137 A CB -1.581 17.430 19.000 0.019 0.000 0.810 137 A HN 0.600 nan 8.150 nan 0.000 0.448 138 S N 0.395 116.119 115.700 0.040 0.000 2.419 138 S HA -0.130 4.496 4.470 0.260 0.000 0.233 138 S C 1.626 176.251 174.600 0.042 0.000 1.016 138 S CA 1.332 59.566 58.200 0.056 0.000 0.974 138 S CB -0.760 62.455 63.200 0.026 0.000 0.786 138 S HN 0.960 nan 8.310 nan 0.000 0.492 139 I N -1.471 119.102 120.570 0.006 0.000 4.057 139 I HA 0.558 4.884 4.170 0.260 0.000 0.334 139 I C 0.837 176.971 176.117 0.028 0.000 1.308 139 I CA -0.565 60.729 61.300 -0.011 0.000 1.125 139 I CB -0.132 37.834 38.000 -0.056 0.000 1.034 139 I HN 0.233 nan 8.210 nan 0.000 0.401 140 A N 1.475 124.315 122.820 0.032 0.000 2.445 140 A HA 0.519 4.995 4.320 0.260 0.000 0.242 140 A C 0.160 177.851 177.584 0.178 0.000 1.075 140 A CA 0.270 52.346 52.037 0.065 0.000 0.777 140 A CB 0.009 18.917 19.000 -0.154 0.000 1.013 140 A HN 0.370 nan 8.150 nan 0.000 0.493 141 T N 4.428 119.095 114.554 0.189 0.000 2.772 141 T HA 0.510 5.016 4.350 0.260 0.000 0.288 141 T C -2.694 172.116 174.700 0.183 0.000 0.994 141 T CA -0.828 61.381 62.100 0.181 0.000 0.951 141 T CB 1.163 70.122 68.868 0.152 0.000 0.933 141 T HN 0.441 nan 8.240 nan 0.000 0.447 142 P HA 0.269 nan 4.420 nan 0.000 0.268 142 P C -0.665 176.658 177.300 0.037 0.000 1.205 142 P CA -0.406 62.787 63.100 0.155 0.000 0.771 142 P CB 0.526 32.273 31.700 0.077 0.000 0.858 143 V N 0.765 120.691 119.914 0.020 0.000 3.040 143 V HA 0.541 4.817 4.120 0.260 0.000 0.312 143 V C -2.011 174.030 176.094 -0.088 0.000 1.115 143 V CA -2.138 60.091 62.300 -0.117 0.000 0.998 143 V CB 1.637 33.400 31.823 -0.101 0.000 1.042 143 V HN 0.250 nan 8.190 nan 0.000 0.433 144 P HA 0.076 nan 4.420 nan 0.000 0.221 144 P C 0.476 177.825 177.300 0.081 0.000 1.150 144 P CA 1.509 64.579 63.100 -0.050 0.000 0.800 144 P CB 0.134 31.788 31.700 -0.077 0.000 0.787 145 S N -3.001 112.817 115.700 0.196 0.000 2.636 145 S HA 0.341 4.967 4.470 0.260 0.000 0.268 145 S C -0.947 173.845 174.600 0.321 0.000 1.159 145 S CA -0.877 57.465 58.200 0.237 0.000 0.815 145 S CB 1.105 64.436 63.200 0.218 0.000 1.130 145 S HN -0.245 nan 8.310 nan 0.000 0.471 146 V N 1.937 121.998 119.914 0.245 0.000 2.313 146 V HA 0.392 4.668 4.120 0.260 0.000 0.252 146 V C -0.112 176.128 176.094 0.244 0.000 1.112 146 V CA 0.051 62.514 62.300 0.272 0.000 0.984 146 V CB -0.680 31.285 31.823 0.236 0.000 1.157 146 V HN 0.663 nan 8.190 nan 0.000 0.493 147 K N 6.274 126.745 120.400 0.117 0.000 2.316 147 K HA 0.448 4.924 4.320 0.260 0.000 0.251 147 K C -1.856 174.506 176.600 -0.398 0.000 0.934 147 K CA -1.865 54.283 56.287 -0.233 0.000 0.802 147 K CB 2.750 34.913 32.500 -0.562 0.000 1.171 147 K HN 0.104 nan 8.250 nan 0.000 0.426 148 P HA -0.142 nan 4.420 nan 0.000 0.220 148 P C 0.325 177.416 177.300 -0.349 0.000 1.148 148 P CA 1.249 63.916 63.100 -0.721 0.000 0.803 148 P CB 0.436 31.521 31.700 -1.025 0.000 0.782 149 E N -0.521 119.453 120.200 -0.376 0.000 2.130 149 E HA -0.199 4.307 4.350 0.260 0.000 0.196 149 E C 1.922 178.463 176.600 -0.098 0.000 0.998 149 E CA 1.395 57.651 56.400 -0.241 0.000 0.806 149 E CB -1.059 28.453 29.700 -0.313 0.000 0.738 149 E HN 0.375 nan 8.360 nan 0.000 0.459 150 Y N -0.144 120.137 120.300 -0.032 0.000 2.293 150 Y HA -0.033 4.557 4.550 0.066 0.000 0.291 150 Y C 2.148 178.037 175.900 -0.019 0.000 1.137 150 Y CA 0.450 58.540 58.100 -0.018 0.000 1.202 150 Y CB -0.803 37.658 38.460 0.001 0.000 0.990 150 Y HN 0.070 nan 8.280 nan 0.000 0.537 151 L N 0.144 121.430 121.223 0.105 0.000 2.131 151 L HA -0.181 4.315 4.340 0.260 0.000 0.210 151 L C 2.483 179.387 176.870 0.057 0.000 1.092 151 L CA 2.033 56.910 54.840 0.062 0.000 0.759 151 L CB -0.663 41.422 42.059 0.044 0.000 0.903 151 L HN 0.408 nan 8.230 nan 0.000 0.435 152 T N -2.206 112.393 114.554 0.075 0.000 2.849 152 T HA -0.215 4.291 4.350 0.260 0.000 0.270 152 T C 1.747 176.488 174.700 0.068 0.000 1.066 152 T CA 1.629 63.824 62.100 0.158 0.000 1.130 152 T CB -0.706 68.342 68.868 0.299 0.000 0.864 152 T HN 0.468 nan 8.240 nan 0.000 0.481 153 L N -0.192 121.000 121.223 -0.051 0.000 2.240 153 L HA 0.193 4.689 4.340 0.260 0.000 0.211 153 L C 2.675 179.440 176.870 -0.176 0.000 1.106 153 L CA 0.535 55.225 54.840 -0.249 0.000 0.793 153 L CB -0.594 41.345 42.059 -0.199 0.000 0.927 153 L HN 0.241 nan 8.230 nan 0.000 0.446 154 L N -0.944 120.254 121.223 -0.042 0.000 2.056 154 L HA -0.153 4.343 4.340 0.260 0.000 0.207 154 L C 2.149 179.071 176.870 0.087 0.000 1.078 154 L CA 0.962 55.827 54.840 0.041 0.000 0.749 154 L CB -0.297 41.801 42.059 0.064 0.000 0.901 154 L HN 0.074 nan 8.230 nan 0.000 0.433 155 V N -2.839 117.106 119.914 0.051 0.000 2.948 155 V HA 0.008 4.284 4.120 0.260 0.000 0.234 155 V C 2.216 178.350 176.094 0.067 0.000 1.205 155 V CA 0.924 63.265 62.300 0.068 0.000 1.234 155 V CB 0.834 32.687 31.823 0.050 0.000 1.020 155 V HN 0.177 nan 8.190 nan 0.000 0.491 156 S N 1.129 116.882 115.700 0.088 0.000 2.355 156 S HA -0.078 4.548 4.470 0.260 0.000 0.222 156 S C 1.992 176.644 174.600 0.087 0.000 1.031 156 S CA 1.598 59.904 58.200 0.177 0.000 0.993 156 S CB -0.581 62.806 63.200 0.312 0.000 0.859 156 S HN 0.651 nan 8.310 nan 0.000 0.453 157 G N 1.798 110.427 108.800 -0.284 0.000 2.404 157 G HA2 -0.203 3.913 3.960 0.260 0.000 0.215 157 G HA3 -0.203 3.913 3.960 0.260 0.000 0.215 157 G C 1.674 176.394 174.900 -0.301 0.000 1.174 157 G CA 1.618 46.274 45.100 -0.741 0.000 0.780 157 G HN 0.613 nan 8.290 nan 0.000 0.537 158 T N -1.264 113.146 114.554 -0.240 0.000 2.788 158 T HA -0.118 4.388 4.350 0.260 0.000 0.268 158 T C 2.302 177.008 174.700 0.010 0.000 1.044 158 T CA 2.078 64.064 62.100 -0.189 0.000 1.139 158 T CB -0.821 67.847 68.868 -0.333 0.000 0.867 158 T HN 0.159 nan 8.240 nan 0.000 0.454 159 T N 2.191 116.793 114.554 0.080 0.000 2.708 159 T HA 0.049 4.555 4.350 0.260 0.000 0.266 159 T C 2.481 177.206 174.700 0.043 0.000 1.037 159 T CA 1.439 63.639 62.100 0.167 0.000 1.146 159 T CB -0.854 68.155 68.868 0.235 0.000 0.865 159 T HN 0.613 nan 8.240 nan 0.000 0.435 160 A N 0.149 123.031 122.820 0.103 0.000 1.902 160 A HA -0.076 4.400 4.320 0.260 0.000 0.217 160 A C 2.093 179.645 177.584 -0.052 0.000 1.181 160 A CA 1.503 53.557 52.037 0.028 0.000 0.623 160 A CB -1.046 17.921 19.000 -0.055 0.000 0.818 160 A HN 0.619 nan 8.150 nan 0.000 0.443 161 Y N 0.307 120.516 120.300 -0.152 0.000 2.114 161 Y HA -0.193 4.518 4.550 0.269 0.000 0.284 161 Y C 2.121 177.935 175.900 -0.143 0.000 1.143 161 Y CA 2.103 60.113 58.100 -0.151 0.000 1.135 161 Y CB -0.169 38.188 38.460 -0.172 0.000 0.980 161 Y HN 0.261 nan 8.280 nan 0.000 0.499 162 I N -0.308 120.338 120.570 0.127 0.000 2.252 162 I HA -0.296 4.030 4.170 0.260 0.000 0.245 162 I C 2.651 178.605 176.117 -0.271 0.000 1.102 162 I CA 1.391 62.721 61.300 0.050 0.000 1.385 162 I CB -0.641 37.469 38.000 0.182 0.000 1.064 162 I HN 0.319 nan 8.210 nan 0.000 0.414 163 S N 1.563 116.846 115.700 -0.696 0.000 2.356 163 S HA -0.163 4.463 4.470 0.260 0.000 0.223 163 S C 2.024 176.408 174.600 -0.360 0.000 1.032 163 S CA 1.097 58.725 58.200 -0.952 0.000 1.005 163 S CB -0.967 61.465 63.200 -1.280 0.000 0.867 163 S HN 0.392 nan 8.310 nan 0.000 0.449 164 L N 1.250 122.335 121.223 -0.231 0.000 2.093 164 L HA 0.007 4.503 4.340 0.260 0.000 0.208 164 L C 2.932 179.709 176.870 -0.155 0.000 1.085 164 L CA 1.589 56.338 54.840 -0.151 0.000 0.755 164 L CB -0.441 41.521 42.059 -0.162 0.000 0.904 164 L HN 0.379 nan 8.230 nan 0.000 0.435 165 K N -0.051 120.234 120.400 -0.192 0.000 2.025 165 K HA -0.170 4.306 4.320 0.260 0.000 0.207 165 K C 2.009 178.577 176.600 -0.054 0.000 1.049 165 K CA 1.251 57.453 56.287 -0.143 0.000 0.933 165 K CB 0.175 32.582 32.500 -0.155 0.000 0.714 165 K HN 0.158 nan 8.250 nan 0.000 0.438 166 E N 0.193 120.368 120.200 -0.042 0.000 2.158 166 E HA -0.058 4.448 4.350 0.260 0.000 0.191 166 E C 1.803 178.424 176.600 0.034 0.000 0.982 166 E CA 0.895 57.313 56.400 0.031 0.000 0.823 166 E CB 0.291 30.031 29.700 0.066 0.000 0.766 166 E HN 0.388 nan 8.360 nan 0.000 0.468 167 L N -1.300 119.913 121.223 -0.018 0.000 2.840 167 L HA 0.294 4.790 4.340 0.260 0.000 0.249 167 L C 2.018 178.889 176.870 0.002 0.000 1.119 167 L CA 0.393 55.242 54.840 0.016 0.000 0.930 167 L CB 0.361 42.433 42.059 0.021 0.000 1.295 167 L HN 0.040 nan 8.230 nan 0.000 0.534 168 G N -0.154 108.630 108.800 -0.026 0.000 2.464 168 G HA2 0.085 4.201 3.960 0.260 0.000 0.217 168 G HA3 0.085 4.201 3.960 0.260 0.000 0.217 168 G C 1.297 176.189 174.900 -0.013 0.000 1.138 168 G CA 0.615 45.702 45.100 -0.021 0.000 0.793 168 G HN 0.424 nan 8.290 nan 0.000 0.539 169 G N 0.137 108.930 108.800 -0.012 0.000 2.341 169 G HA2 -0.269 3.847 3.960 0.260 0.000 0.292 169 G HA3 -0.269 3.847 3.960 0.260 0.000 0.292 169 G C 0.331 175.223 174.900 -0.015 0.000 1.021 169 G CA 0.319 45.415 45.100 -0.007 0.000 0.905 169 G HN 0.511 nan 8.290 nan 0.000 0.508 170 L N 0.228 121.434 121.223 -0.029 0.000 2.439 170 L HA 0.558 5.054 4.340 0.260 0.000 0.269 170 L C 0.992 177.847 176.870 -0.025 0.000 1.179 170 L CA 0.594 55.415 54.840 -0.033 0.000 0.828 170 L CB 1.038 43.064 42.059 -0.055 0.000 1.106 170 L HN 0.660 nan 8.230 nan 0.000 0.467 171 S N 0.078 115.767 115.700 -0.018 0.000 2.615 171 S HA 0.215 4.841 4.470 0.260 0.000 0.268 171 S C -1.011 173.585 174.600 -0.006 0.000 1.146 171 S CA -1.134 57.058 58.200 -0.012 0.000 0.818 171 S CB 1.458 64.654 63.200 -0.007 0.000 1.111 171 S HN 0.643 nan 8.310 nan 0.000 0.465 172 E N -0.063 120.135 120.200 -0.003 0.000 2.465 172 E HA 0.391 4.897 4.350 0.260 0.000 0.260 172 E C 1.342 177.948 176.600 0.010 0.000 0.980 172 E CA 1.111 57.513 56.400 0.003 0.000 0.927 172 E CB -0.325 29.377 29.700 0.003 0.000 0.934 172 E HN 1.647 nan 8.360 nan 0.000 0.459 173 G N 3.857 112.670 108.800 0.021 0.000 2.179 173 G HA2 -0.252 3.864 3.960 0.260 0.000 0.260 173 G HA3 -0.252 3.864 3.960 0.260 0.000 0.260 173 G C 0.046 174.964 174.900 0.029 0.000 0.977 173 G CA 0.199 45.317 45.100 0.029 0.000 0.641 173 G HN 0.493 nan 8.290 nan 0.000 0.533 174 K N 0.816 121.229 120.400 0.021 0.000 2.414 174 K HA 0.270 4.746 4.320 0.260 0.000 0.272 174 K C 0.513 177.135 176.600 0.037 0.000 0.993 174 K CA 0.307 56.604 56.287 0.017 0.000 0.964 174 K CB 0.594 33.096 32.500 0.003 0.000 0.925 174 K HN 0.388 nan 8.250 nan 0.000 0.487 175 K N 1.540 121.955 120.400 0.025 0.000 2.240 175 K HA 0.326 4.802 4.320 0.260 0.000 0.271 175 K C -0.656 175.932 176.600 -0.020 0.000 1.018 175 K CA -0.601 55.703 56.287 0.029 0.000 0.874 175 K CB 1.405 33.904 32.500 -0.001 0.000 1.098 175 K HN 0.158 nan 8.250 nan 0.000 0.458 176 V N 4.404 124.302 119.914 -0.028 0.000 2.448 176 V HA 0.304 4.580 4.120 0.260 0.000 0.295 176 V C -0.873 175.175 176.094 -0.075 0.000 1.025 176 V CA -1.029 61.243 62.300 -0.046 0.000 0.859 176 V CB 1.484 33.280 31.823 -0.045 0.000 0.988 176 V HN 0.546 nan 8.190 nan 0.000 0.431 177 L N 6.794 127.978 121.223 -0.064 0.000 2.287 177 L HA 0.713 5.209 4.340 0.260 0.000 0.287 177 L C -0.540 176.334 176.870 0.006 0.000 1.022 177 L CA 0.116 54.918 54.840 -0.063 0.000 0.814 177 L CB 1.583 43.596 42.059 -0.077 0.000 1.217 177 L HN 0.450 nan 8.230 nan 0.000 0.420 178 V N 4.052 123.971 119.914 0.009 0.000 2.409 178 V HA 0.564 4.840 4.120 0.260 0.000 0.291 178 V C 0.345 176.485 176.094 0.076 0.000 1.020 178 V CA -0.331 62.013 62.300 0.073 0.000 0.848 178 V CB 1.653 33.472 31.823 -0.006 0.000 0.990 178 V HN 0.904 nan 8.190 nan 0.000 0.430 179 T N 1.480 116.103 114.554 0.115 0.000 2.927 179 T HA 0.648 5.154 4.350 0.260 0.000 0.281 179 T C 0.689 175.451 174.700 0.103 0.000 0.998 179 T CA 0.066 62.212 62.100 0.077 0.000 1.019 179 T CB 1.590 70.478 68.868 0.033 0.000 1.061 179 T HN 2.109 nan 8.240 nan 0.000 0.518 180 A N 0.099 122.966 122.820 0.080 0.000 2.596 180 A HA -0.058 4.418 4.320 0.260 0.000 0.300 180 A C 1.629 179.269 177.584 0.093 0.000 1.495 180 A CA 0.909 52.997 52.037 0.085 0.000 0.769 180 A CB -2.081 16.955 19.000 0.061 0.000 1.047 180 A HN 1.870 nan 8.150 nan 0.000 0.436 181 A N -0.748 122.124 122.820 0.088 0.000 2.066 181 A HA 0.377 4.853 4.320 0.260 0.000 0.218 181 A C 2.024 179.656 177.584 0.080 0.000 1.157 181 A CA 1.734 53.806 52.037 0.059 0.000 0.670 181 A CB -0.321 18.697 19.000 0.030 0.000 0.804 181 A HN 2.179 nan 8.150 nan 0.000 0.453 182 A N -0.539 122.353 122.820 0.120 0.000 2.379 182 A HA 0.533 5.009 4.320 0.260 0.000 0.236 182 A C 1.167 178.789 177.584 0.064 0.000 1.272 182 A CA 0.519 52.675 52.037 0.198 0.000 0.886 182 A CB -0.640 18.476 19.000 0.192 0.000 0.962 182 A HN 0.585 nan 8.150 nan 0.000 0.504 183 G N -1.698 107.130 108.800 0.046 0.000 2.568 183 G HA2 0.432 4.548 3.960 0.260 0.000 0.293 183 G HA3 0.432 4.548 3.960 0.260 0.000 0.293 183 G C 1.071 175.979 174.900 0.014 0.000 1.347 183 G CA 0.082 45.189 45.100 0.013 0.000 1.039 183 G HN 0.338 nan 8.290 nan 0.000 0.523 184 G N -1.350 107.475 108.800 0.042 0.000 2.480 184 G HA2 -0.196 3.920 3.960 0.260 0.000 0.216 184 G HA3 -0.196 3.920 3.960 0.260 0.000 0.216 184 G C 1.682 176.673 174.900 0.153 0.000 1.200 184 G CA 2.013 47.162 45.100 0.081 0.000 0.782 184 G HN 0.719 nan 8.290 nan 0.000 0.554 185 T N -0.033 114.641 114.554 0.201 0.000 2.978 185 T HA 0.150 4.656 4.350 0.260 0.000 0.262 185 T C 2.459 177.257 174.700 0.163 0.000 1.063 185 T CA 1.557 63.832 62.100 0.292 0.000 1.140 185 T CB -0.595 68.467 68.868 0.323 0.000 0.886 185 T HN 0.279 nan 8.240 nan 0.000 0.470 186 G N 1.471 110.338 108.800 0.111 0.000 2.440 186 G HA2 -0.304 3.812 3.960 0.260 0.000 0.218 186 G HA3 -0.304 3.812 3.960 0.260 0.000 0.218 186 G C 1.492 176.336 174.900 -0.094 0.000 1.154 186 G CA 1.258 46.370 45.100 0.020 0.000 0.767 186 G HN 0.747 nan 8.290 nan 0.000 0.552 187 Q N -0.898 118.826 119.800 -0.127 0.000 2.181 187 Q HA -0.091 4.405 4.340 0.260 0.000 0.205 187 Q C 2.149 177.932 176.000 -0.362 0.000 0.980 187 Q CA 1.475 57.128 55.803 -0.250 0.000 0.862 187 Q CB -0.498 28.068 28.738 -0.287 0.000 0.905 187 Q HN 0.442 nan 8.270 nan 0.000 0.429 188 F N 1.235 121.135 119.950 -0.083 0.000 2.219 188 F HA 0.200 4.883 4.527 0.260 0.000 0.294 188 F C 2.645 178.305 175.800 -0.233 0.000 1.086 188 F CA 0.620 58.545 58.000 -0.125 0.000 1.330 188 F CB -0.770 38.182 39.000 -0.081 0.000 1.047 188 F HN 0.186 nan 8.300 nan 0.000 0.495 189 A N -0.059 122.624 122.820 -0.229 0.000 1.940 189 A HA -0.223 4.253 4.320 0.260 0.000 0.219 189 A C 2.315 179.711 177.584 -0.314 0.000 1.176 189 A CA 1.716 53.439 52.037 -0.524 0.000 0.631 189 A CB -0.785 17.441 19.000 -1.289 0.000 0.814 189 A HN 0.344 nan 8.150 nan 0.000 0.446 190 M N -1.079 118.378 119.600 -0.239 0.000 2.059 190 M HA -0.248 4.388 4.480 0.260 0.000 0.259 190 M C 2.574 178.777 176.300 -0.162 0.000 1.072 190 M CA 2.077 57.264 55.300 -0.188 0.000 1.117 190 M CB -0.404 32.084 32.600 -0.187 0.000 1.320 190 M HN 0.524 nan 8.290 nan 0.000 0.408 191 Q N -0.041 119.672 119.800 -0.146 0.000 2.084 191 Q HA -0.151 4.345 4.340 0.260 0.000 0.202 191 Q C 2.001 177.949 176.000 -0.088 0.000 0.978 191 Q CA 1.297 57.035 55.803 -0.109 0.000 0.844 191 Q CB -0.216 28.476 28.738 -0.077 0.000 0.898 191 Q HN 0.530 nan 8.270 nan 0.000 0.426 192 L N 0.080 121.252 121.223 -0.085 0.000 2.083 192 L HA -0.172 4.324 4.340 0.260 0.000 0.209 192 L C 2.440 179.231 176.870 -0.132 0.000 1.083 192 L CA 0.813 55.584 54.840 -0.115 0.000 0.752 192 L CB -0.367 41.602 42.059 -0.149 0.000 0.899 192 L HN 0.136 nan 8.230 nan 0.000 0.433 193 S N -0.381 115.236 115.700 -0.139 0.000 2.368 193 S HA -0.139 4.487 4.470 0.260 0.000 0.225 193 S C 1.979 176.524 174.600 -0.092 0.000 1.030 193 S CA 1.050 59.179 58.200 -0.118 0.000 0.999 193 S CB -0.102 63.025 63.200 -0.122 0.000 0.844 193 S HN 0.282 nan 8.310 nan 0.000 0.459 194 K N 1.631 121.973 120.400 -0.096 0.000 2.097 194 K HA 0.004 4.481 4.320 0.260 0.000 0.206 194 K C 1.858 178.422 176.600 -0.061 0.000 1.049 194 K CA 1.136 57.375 56.287 -0.080 0.000 0.933 194 K CB -0.345 32.099 32.500 -0.093 0.000 0.717 194 K HN 0.370 nan 8.250 nan 0.000 0.442 195 K N 0.386 120.748 120.400 -0.063 0.000 2.283 195 K HA -0.017 4.459 4.320 0.260 0.000 0.202 195 K C 1.626 178.202 176.600 -0.040 0.000 1.048 195 K CA 0.958 57.218 56.287 -0.045 0.000 0.948 195 K CB 0.004 32.477 32.500 -0.045 0.000 0.742 195 K HN 0.061 nan 8.250 nan 0.000 0.458 196 A N 1.233 124.020 122.820 -0.055 0.000 2.302 196 A HA 0.017 4.493 4.320 0.260 0.000 0.219 196 A C -0.099 177.467 177.584 -0.030 0.000 1.243 196 A CA 0.112 52.121 52.037 -0.047 0.000 0.856 196 A CB -0.336 18.624 19.000 -0.067 0.000 0.893 196 A HN 0.284 nan 8.150 nan 0.000 0.491 197 K N -1.645 118.740 120.400 -0.026 0.000 3.129 197 K HA -0.176 4.300 4.320 0.260 0.000 0.273 197 K C -0.350 176.251 176.600 0.001 0.000 1.123 197 K CA 0.545 56.826 56.287 -0.011 0.000 0.800 197 K CB -2.951 29.546 32.500 -0.004 0.000 1.238 197 K HN 0.571 nan 8.250 nan 0.000 0.492 198 C N 0.259 119.554 119.300 -0.009 0.000 2.443 198 C HA 0.271 4.888 4.460 0.260 0.000 0.369 198 C C 0.937 175.949 174.990 0.037 0.000 1.241 198 C CA -0.730 58.296 59.018 0.012 0.000 2.413 198 C CB 0.290 28.020 27.740 -0.016 0.000 2.451 198 C HN 0.416 nan 8.230 nan 0.000 0.595 199 H N 0.312 119.369 119.070 -0.022 0.000 2.604 199 H HA 0.577 5.290 4.556 0.261 0.000 0.306 199 H C -0.884 174.418 175.328 -0.043 0.000 1.075 199 H CA -0.040 56.003 56.048 -0.009 0.000 1.357 199 H CB 0.516 30.300 29.762 0.036 0.000 1.426 199 H HN 0.429 nan 8.280 nan 0.000 0.470 200 V N 7.531 127.265 119.914 -0.300 0.000 2.495 200 V HA 0.289 4.565 4.120 0.260 0.000 0.298 200 V C -0.031 175.920 176.094 -0.238 0.000 1.031 200 V CA -0.743 61.434 62.300 -0.204 0.000 0.871 200 V CB 1.398 33.121 31.823 -0.167 0.000 0.988 200 V HN 0.692 nan 8.190 nan 0.000 0.432 201 I N 3.316 123.790 120.570 -0.161 0.000 2.412 201 I HA 0.787 5.113 4.170 0.260 0.000 0.296 201 I C 0.638 176.706 176.117 -0.081 0.000 0.987 201 I CA -0.149 61.077 61.300 -0.125 0.000 1.180 201 I CB 1.957 39.842 38.000 -0.191 0.000 1.340 201 I HN 0.744 nan 8.210 nan 0.000 0.455 202 G N 2.615 111.389 108.800 -0.044 0.000 2.662 202 G HA2 0.611 4.727 3.960 0.260 0.000 0.302 202 G HA3 0.611 4.727 3.960 0.260 0.000 0.302 202 G C -0.735 174.186 174.900 0.034 0.000 1.389 202 G CA -0.508 44.584 45.100 -0.013 0.000 0.998 202 G HN 0.561 nan 8.290 nan 0.000 0.502 203 T N -1.617 112.978 114.554 0.068 0.000 2.902 203 T HA 0.727 5.233 4.350 0.260 0.000 0.283 203 T C 0.345 175.160 174.700 0.190 0.000 1.009 203 T CA -0.359 61.828 62.100 0.144 0.000 1.051 203 T CB 1.082 70.039 68.868 0.149 0.000 0.999 203 T HN 1.694 nan 8.240 nan 0.000 0.474 204 C N 0.594 120.042 119.300 0.246 0.000 3.295 204 C HA 0.809 5.425 4.460 0.260 0.000 0.341 204 C C 0.971 175.906 174.990 -0.092 0.000 1.418 204 C CA -0.184 58.929 59.018 0.159 0.000 1.240 204 C CB 0.930 28.715 27.740 0.075 0.000 1.562 204 C HN 1.109 nan 8.230 nan 0.000 0.457 205 S N 0.007 115.582 115.700 -0.209 0.000 2.554 205 S HA 0.518 5.144 4.470 0.260 0.000 0.226 205 S C 0.214 174.645 174.600 -0.281 0.000 0.980 205 S CA 0.579 58.479 58.200 -0.499 0.000 0.939 205 S CB -0.664 62.306 63.200 -0.382 0.000 0.832 205 S HN 2.244 nan 8.310 nan 0.000 0.486 206 S N -0.295 115.306 115.700 -0.165 0.000 2.596 206 S HA 0.498 5.124 4.470 0.260 0.000 0.270 206 S C -0.623 173.938 174.600 -0.064 0.000 1.155 206 S CA -0.641 57.494 58.200 -0.108 0.000 0.827 206 S CB 1.054 64.203 63.200 -0.086 0.000 1.130 206 S HN -0.073 nan 8.310 nan 0.000 0.467 207 D N 1.022 121.394 120.400 -0.048 0.000 2.178 207 D HA 0.005 4.801 4.640 0.260 0.000 0.202 207 D C 1.418 177.713 176.300 -0.007 0.000 0.974 207 D CA 1.302 55.288 54.000 -0.025 0.000 0.841 207 D CB -0.124 40.662 40.800 -0.022 0.000 0.953 207 D HN 0.674 nan 8.370 nan 0.000 0.478 208 E N 0.921 121.114 120.200 -0.012 0.000 2.077 208 E HA -0.097 4.409 4.350 0.260 0.000 0.193 208 E C 1.955 178.574 176.600 0.032 0.000 0.989 208 E CA 0.892 57.293 56.400 0.002 0.000 0.800 208 E CB -0.043 29.647 29.700 -0.017 0.000 0.746 208 E HN 0.232 nan 8.360 nan 0.000 0.452 209 K N 0.115 120.525 120.400 0.016 0.000 2.097 209 K HA -0.025 4.451 4.320 0.260 0.000 0.206 209 K C 2.287 178.957 176.600 0.116 0.000 1.049 209 K CA 1.192 57.520 56.287 0.069 0.000 0.933 209 K CB -0.082 32.431 32.500 0.021 0.000 0.717 209 K HN -0.032 nan 8.250 nan 0.000 0.442 210 S N 0.945 116.675 115.700 0.050 0.000 2.368 210 S HA -0.139 4.487 4.470 0.260 0.000 0.225 210 S C 2.122 176.740 174.600 0.031 0.000 1.030 210 S CA 1.221 59.441 58.200 0.033 0.000 0.999 210 S CB -0.179 63.026 63.200 0.008 0.000 0.844 210 S HN 0.435 nan 8.310 nan 0.000 0.459 211 A N 0.951 123.796 122.820 0.042 0.000 1.933 211 A HA -0.084 4.392 4.320 0.260 0.000 0.218 211 A C 1.882 179.500 177.584 0.056 0.000 1.175 211 A CA 1.431 53.489 52.037 0.035 0.000 0.628 211 A CB -0.849 18.172 19.000 0.036 0.000 0.814 211 A HN 0.510 nan 8.150 nan 0.000 0.444 212 F N 0.872 120.795 119.950 -0.046 0.000 2.095 212 F HA -0.174 4.507 4.527 0.256 0.000 0.298 212 F C 1.899 177.662 175.800 -0.063 0.000 1.104 212 F CA 1.782 59.749 58.000 -0.055 0.000 1.232 212 F CB -0.387 38.578 39.000 -0.058 0.000 0.987 212 F HN 0.150 nan 8.300 nan 0.000 0.475 213 L N 0.065 121.203 121.223 -0.142 0.000 2.042 213 L HA -0.272 4.224 4.340 0.260 0.000 0.210 213 L C 2.714 179.443 176.870 -0.236 0.000 1.076 213 L CA 1.953 56.644 54.840 -0.249 0.000 0.749 213 L CB -1.225 40.784 42.059 -0.084 0.000 0.893 213 L HN 0.083 nan 8.230 nan 0.000 0.432 214 K N 0.348 120.664 120.400 -0.140 0.000 2.103 214 K HA -0.176 4.300 4.320 0.260 0.000 0.207 214 K C 2.386 178.898 176.600 -0.146 0.000 1.048 214 K CA 1.628 57.846 56.287 -0.116 0.000 0.930 214 K CB -0.599 31.862 32.500 -0.065 0.000 0.716 214 K HN 0.669 nan 8.250 nan 0.000 0.444 215 S N 0.325 115.920 115.700 -0.175 0.000 2.447 215 S HA 0.002 4.628 4.470 0.260 0.000 0.233 215 S C 1.852 176.312 174.600 -0.233 0.000 1.006 215 S CA 1.324 59.422 58.200 -0.171 0.000 0.957 215 S CB -0.421 62.702 63.200 -0.130 0.000 0.773 215 S HN 0.513 nan 8.310 nan 0.000 0.507 216 L N 0.863 121.875 121.223 -0.351 0.000 2.599 216 L HA 0.296 4.792 4.340 0.260 0.000 0.230 216 L C 1.832 178.569 176.870 -0.223 0.000 1.141 216 L CA 0.419 55.058 54.840 -0.335 0.000 0.877 216 L CB -0.692 41.076 42.059 -0.485 0.000 1.009 216 L HN 0.640 nan 8.230 nan 0.000 0.447 217 G N -0.510 108.180 108.800 -0.183 0.000 2.141 217 G HA2 -0.294 3.822 3.960 0.260 0.000 0.231 217 G HA3 -0.294 3.822 3.960 0.260 0.000 0.231 217 G C 0.361 175.170 174.900 -0.152 0.000 0.984 217 G CA -0.024 44.991 45.100 -0.142 0.000 0.660 217 G HN 0.333 nan 8.290 nan 0.000 0.525 218 C N 1.540 120.738 119.300 -0.171 0.000 2.592 218 C HA 0.306 4.922 4.460 0.260 0.000 0.408 218 C C 1.900 176.795 174.990 -0.159 0.000 1.436 218 C CA 0.532 59.450 59.018 -0.167 0.000 1.595 218 C CB -0.554 27.097 27.740 -0.148 0.000 2.487 218 C HN 0.534 nan 8.230 nan 0.000 0.610 219 D N 2.326 122.588 120.400 -0.231 0.000 2.183 219 D HA -0.059 4.737 4.640 0.260 0.000 0.203 219 D C 0.875 177.103 176.300 -0.119 0.000 0.969 219 D CA 1.146 54.993 54.000 -0.256 0.000 0.842 219 D CB 0.168 40.562 40.800 -0.677 0.000 0.957 219 D HN 0.517 nan 8.370 nan 0.000 0.484 220 R N 0.608 121.054 120.500 -0.089 0.000 2.734 220 R HA 0.257 4.753 4.340 0.260 0.000 0.268 220 R C -2.915 173.390 176.300 0.008 0.000 1.785 220 R CA -1.952 54.166 56.100 0.030 0.000 1.461 220 R CB 0.992 31.405 30.300 0.188 0.000 1.308 220 R HN -0.182 nan 8.270 nan 0.000 0.586 221 P HA 0.222 nan 4.420 nan 0.000 0.271 221 P C -0.564 176.755 177.300 0.032 0.000 1.216 221 P CA 0.034 63.136 63.100 0.004 0.000 0.776 221 P CB 0.783 32.479 31.700 -0.007 0.000 0.881 222 I N 2.186 122.785 120.570 0.047 0.000 2.447 222 I HA 0.281 4.607 4.170 0.260 0.000 0.287 222 I C 0.223 176.378 176.117 0.063 0.000 1.023 222 I CA -0.879 60.460 61.300 0.065 0.000 1.083 222 I CB 1.718 39.773 38.000 0.091 0.000 1.245 222 I HN 0.203 nan 8.210 nan 0.000 0.434 223 N N 5.867 124.578 118.700 0.019 0.000 2.415 223 N HA 0.006 4.902 4.740 0.260 0.000 0.250 223 N C 0.502 175.983 175.510 -0.048 0.000 1.127 223 N CA -0.162 52.855 53.050 -0.055 0.000 0.945 223 N CB 0.460 38.902 38.487 -0.075 0.000 1.196 223 N HN 0.556 nan 8.380 nan 0.000 0.499 224 Y N 2.935 123.242 120.300 0.012 0.000 2.571 224 Y HA 0.203 4.909 4.550 0.259 0.000 0.294 224 Y C 1.207 177.115 175.900 0.012 0.000 1.141 224 Y CA 0.505 58.613 58.100 0.014 0.000 1.308 224 Y CB 0.058 38.526 38.460 0.014 0.000 1.002 224 Y HN 0.216 nan 8.280 nan 0.000 0.551 225 K N 0.525 120.736 120.400 -0.315 0.000 2.243 225 K HA 0.030 4.506 4.320 0.260 0.000 0.201 225 K C 1.557 178.121 176.600 -0.060 0.000 1.051 225 K CA 1.471 57.658 56.287 -0.167 0.000 0.970 225 K CB -0.351 31.998 32.500 -0.252 0.000 0.755 225 K HN 0.632 nan 8.250 nan 0.000 0.465 226 T N -2.870 111.651 114.554 -0.055 0.000 3.003 226 T HA 0.189 4.695 4.350 0.260 0.000 0.261 226 T C 0.261 174.964 174.700 0.005 0.000 1.003 226 T CA -0.406 61.681 62.100 -0.022 0.000 0.917 226 T CB 0.630 69.478 68.868 -0.033 0.000 1.084 226 T HN 0.030 nan 8.240 nan 0.000 0.522 227 E N 2.190 122.404 120.200 0.024 0.000 2.275 227 E HA 0.431 4.937 4.350 0.260 0.000 0.270 227 E C -3.015 173.626 176.600 0.069 0.000 0.882 227 E CA -2.694 53.731 56.400 0.042 0.000 0.758 227 E CB 2.343 32.068 29.700 0.041 0.000 1.195 227 E HN 0.012 nan 8.360 nan 0.000 0.419 228 P HA 0.030 nan 4.420 nan 0.000 0.279 228 P C 0.753 178.096 177.300 0.071 0.000 1.318 228 P CA -0.120 63.020 63.100 0.067 0.000 0.819 228 P CB 1.242 32.971 31.700 0.049 0.000 0.927 229 V N 4.352 124.317 119.914 0.085 0.000 2.332 229 V HA -0.226 4.050 4.120 0.260 0.000 0.248 229 V C 2.733 178.862 176.094 0.058 0.000 1.055 229 V CA 2.788 65.134 62.300 0.077 0.000 1.038 229 V CB -1.572 30.291 31.823 0.068 0.000 0.651 229 V HN 0.654 nan 8.190 nan 0.000 0.450 230 G N -0.606 108.220 108.800 0.043 0.000 2.440 230 G HA2 -0.258 3.858 3.960 0.260 0.000 0.218 230 G HA3 -0.258 3.858 3.960 0.260 0.000 0.218 230 G C 1.681 176.607 174.900 0.042 0.000 1.154 230 G CA 1.627 46.747 45.100 0.033 0.000 0.767 230 G HN 0.491 nan 8.290 nan 0.000 0.552 231 T N 0.662 115.242 114.554 0.044 0.000 2.812 231 T HA -0.057 4.449 4.350 0.260 0.000 0.264 231 T C 2.572 177.304 174.700 0.054 0.000 1.042 231 T CA 1.032 63.156 62.100 0.041 0.000 1.140 231 T CB -0.202 68.687 68.868 0.034 0.000 0.870 231 T HN 0.066 nan 8.240 nan 0.000 0.445 232 V N 1.778 121.735 119.914 0.072 0.000 2.287 232 V HA -0.149 4.128 4.120 0.260 0.000 0.248 232 V C 2.492 178.681 176.094 0.159 0.000 1.053 232 V CA 1.574 63.935 62.300 0.102 0.000 1.027 232 V CB -0.722 31.173 31.823 0.119 0.000 0.646 232 V HN 0.433 nan 8.190 nan 0.000 0.447 233 L N -0.438 120.881 121.223 0.160 0.000 2.056 233 L HA -0.184 4.312 4.340 0.260 0.000 0.207 233 L C 2.803 179.775 176.870 0.169 0.000 1.078 233 L CA 1.682 56.653 54.840 0.218 0.000 0.749 233 L CB -0.729 41.391 42.059 0.102 0.000 0.901 233 L HN 0.193 nan 8.230 nan 0.000 0.433 234 K N -0.445 120.008 120.400 0.088 0.000 2.057 234 K HA -0.178 4.298 4.320 0.260 0.000 0.207 234 K C 2.057 178.675 176.600 0.030 0.000 1.049 234 K CA 1.488 57.806 56.287 0.052 0.000 0.931 234 K CB -0.279 32.239 32.500 0.031 0.000 0.714 234 K HN 0.510 nan 8.250 nan 0.000 0.440 235 Q N -0.748 119.065 119.800 0.022 0.000 2.123 235 Q HA -0.005 4.491 4.340 0.260 0.000 0.196 235 Q C 2.052 178.005 176.000 -0.078 0.000 0.958 235 Q CA 1.369 57.161 55.803 -0.018 0.000 0.841 235 Q CB 0.120 28.851 28.738 -0.012 0.000 0.915 235 Q HN 0.544 nan 8.270 nan 0.000 0.455 236 E N -0.802 119.330 120.200 -0.113 0.000 2.400 236 E HA -0.014 4.492 4.350 0.260 0.000 0.195 236 E C -0.347 175.792 176.600 -0.769 0.000 1.012 236 E CA 0.336 56.494 56.400 -0.402 0.000 0.875 236 E CB 0.585 30.040 29.700 -0.409 0.000 0.859 236 E HN 0.276 nan 8.360 nan 0.000 0.498 237 Y N -0.052 120.239 120.300 -0.015 0.000 2.501 237 Y HA 0.201 4.907 4.550 0.261 0.000 0.331 237 Y C -1.917 173.970 175.900 -0.023 0.000 0.950 237 Y CA -1.850 56.235 58.100 -0.026 0.000 1.120 237 Y CB 0.838 39.290 38.460 -0.014 0.000 1.154 237 Y HN 0.035 nan 8.280 nan 0.000 0.630 238 P HA -0.168 nan 4.420 nan 0.000 0.220 238 P C 0.584 177.901 177.300 0.028 0.000 1.148 238 P CA 1.524 64.638 63.100 0.023 0.000 0.803 238 P CB 0.526 32.220 31.700 -0.011 0.000 0.782 239 E N -0.436 119.784 120.200 0.033 0.000 2.481 239 E HA 0.250 4.756 4.350 0.260 0.000 0.195 239 E C 0.996 177.618 176.600 0.036 0.000 1.047 239 E CA 0.240 56.656 56.400 0.026 0.000 0.867 239 E CB -0.119 29.590 29.700 0.016 0.000 0.858 239 E HN 0.243 nan 8.360 nan 0.000 0.513 240 G N 0.735 109.575 108.800 0.065 0.000 2.631 240 G HA2 -0.195 3.921 3.960 0.260 0.000 0.504 240 G HA3 -0.195 3.921 3.960 0.260 0.000 0.504 240 G C -0.370 174.551 174.900 0.034 0.000 1.306 240 G CA -0.523 44.604 45.100 0.046 0.000 0.897 240 G HN 0.363 nan 8.290 nan 0.000 0.520 241 V N -2.600 117.304 119.914 -0.017 0.000 2.667 241 V HA 0.786 5.062 4.120 0.260 0.000 0.308 241 V C 0.720 176.795 176.094 -0.032 0.000 1.048 241 V CA 0.208 62.476 62.300 -0.052 0.000 0.928 241 V CB 1.996 33.750 31.823 -0.114 0.000 1.004 241 V HN 0.723 nan 8.190 nan 0.000 0.444 242 D N 1.800 122.185 120.400 -0.025 0.000 2.213 242 D HA 0.122 4.918 4.640 0.260 0.000 0.205 242 D C 0.332 176.624 176.300 -0.014 0.000 0.961 242 D CA 1.307 55.299 54.000 -0.014 0.000 0.853 242 D CB 1.006 41.802 40.800 -0.006 0.000 0.967 242 D HN 0.455 nan 8.370 nan 0.000 0.496 243 V N 1.165 121.069 119.914 -0.017 0.000 2.808 243 V HA 0.289 4.565 4.120 0.260 0.000 0.308 243 V C -0.410 175.682 176.094 -0.002 0.000 1.099 243 V CA -0.855 61.442 62.300 -0.004 0.000 0.920 243 V CB 2.942 34.766 31.823 0.002 0.000 1.014 243 V HN -0.267 nan 8.190 nan 0.000 0.425 244 V N 3.943 123.864 119.914 0.011 0.000 2.448 244 V HA 0.389 4.665 4.120 0.260 0.000 0.295 244 V C -1.120 175.024 176.094 0.083 0.000 1.025 244 V CA -0.741 61.576 62.300 0.028 0.000 0.859 244 V CB 1.802 33.617 31.823 -0.013 0.000 0.988 244 V HN 0.821 nan 8.190 nan 0.000 0.431 245 Y N 3.684 123.970 120.300 -0.022 0.000 2.676 245 Y HA 0.435 5.140 4.550 0.259 0.000 0.338 245 Y C 0.381 176.294 175.900 0.021 0.000 1.057 245 Y CA -0.148 57.946 58.100 -0.010 0.000 1.314 245 Y CB 0.496 38.938 38.460 -0.030 0.000 1.164 245 Y HN 0.614 nan 8.280 nan 0.000 0.509 246 E N 3.047 123.202 120.200 -0.074 0.000 2.081 246 E HA 0.240 4.746 4.350 0.260 0.000 0.276 246 E C -0.354 176.238 176.600 -0.014 0.000 0.950 246 E CA 0.002 56.414 56.400 0.019 0.000 0.776 246 E CB 1.735 31.502 29.700 0.112 0.000 1.094 246 E HN 0.686 nan 8.360 nan 0.000 0.402 247 S N 2.037 117.743 115.700 0.011 0.000 2.540 247 S HA 0.072 4.698 4.470 0.260 0.000 0.222 247 S C 1.353 175.953 174.600 0.000 0.000 1.008 247 S CA -0.178 58.024 58.200 0.003 0.000 0.939 247 S CB 0.791 64.015 63.200 0.040 0.000 0.865 247 S HN 0.314 nan 8.310 nan 0.000 0.499 248 V N 0.758 120.685 119.914 0.022 0.000 2.922 248 V HA 0.357 4.633 4.120 0.260 0.000 0.242 248 V C 1.354 177.462 176.094 0.024 0.000 1.094 248 V CA 0.802 63.090 62.300 -0.021 0.000 1.106 248 V CB -0.681 31.108 31.823 -0.057 0.000 0.799 248 V HN 0.558 nan 8.190 nan 0.000 0.474 249 G N -0.356 108.509 108.800 0.108 0.000 2.693 249 G HA2 0.276 4.392 3.960 0.260 0.000 0.226 249 G HA3 0.276 4.392 3.960 0.260 0.000 0.226 249 G C 0.628 175.572 174.900 0.073 0.000 1.354 249 G CA -0.369 44.795 45.100 0.106 0.000 0.873 249 G HN 1.666 nan 8.290 nan 0.000 0.562 250 G N -1.143 107.668 108.800 0.018 0.000 2.574 250 G HA2 0.140 4.256 3.960 0.260 0.000 0.286 250 G HA3 0.140 4.256 3.960 0.260 0.000 0.286 250 G C 1.768 176.715 174.900 0.079 0.000 1.212 250 G CA 2.538 47.653 45.100 0.024 0.000 0.979 250 G HN 2.556 nan 8.290 nan 0.000 0.557 251 A N -1.724 121.118 122.820 0.037 0.000 1.972 251 A HA 0.149 4.625 4.320 0.260 0.000 0.219 251 A C 2.465 180.062 177.584 0.021 0.000 1.169 251 A CA 3.180 55.235 52.037 0.031 0.000 0.635 251 A CB -0.351 18.653 19.000 0.007 0.000 0.810 251 A HN 1.351 nan 8.150 nan 0.000 0.446 252 M N -1.443 118.156 119.600 -0.002 0.000 2.132 252 M HA -0.024 4.612 4.480 0.260 0.000 0.263 252 M C 1.783 178.108 176.300 0.042 0.000 1.065 252 M CA 1.648 56.933 55.300 -0.024 0.000 1.122 252 M CB -0.681 31.866 32.600 -0.088 0.000 1.365 252 M HN 0.463 nan 8.290 nan 0.000 0.411 253 F N 0.810 120.735 119.950 -0.042 0.000 2.095 253 F HA -0.271 4.411 4.527 0.259 0.000 0.298 253 F C 1.715 177.501 175.800 -0.024 0.000 1.104 253 F CA 2.172 60.157 58.000 -0.025 0.000 1.232 253 F CB -0.522 38.466 39.000 -0.021 0.000 0.987 253 F HN 0.208 nan 8.300 nan 0.000 0.475 254 D N 0.876 121.330 120.400 0.091 0.000 2.104 254 D HA -0.192 4.604 4.640 0.260 0.000 0.194 254 D C 2.207 178.446 176.300 -0.102 0.000 0.994 254 D CA 2.097 56.087 54.000 -0.017 0.000 0.830 254 D CB -0.768 40.066 40.800 0.058 0.000 0.959 254 D HN 0.476 nan 8.370 nan 0.000 0.452 255 L N -0.747 120.438 121.223 -0.065 0.000 2.156 255 L HA 0.190 4.686 4.340 0.260 0.000 0.208 255 L C 2.178 178.989 176.870 -0.097 0.000 1.095 255 L CA 1.574 56.377 54.840 -0.062 0.000 0.770 255 L CB -0.908 41.133 42.059 -0.030 0.000 0.914 255 L HN -0.093 nan 8.230 nan 0.000 0.439 256 A N 0.367 123.103 122.820 -0.140 0.000 1.902 256 A HA -0.082 4.394 4.320 0.260 0.000 0.217 256 A C 2.311 179.766 177.584 -0.214 0.000 1.181 256 A CA 2.068 54.007 52.037 -0.163 0.000 0.623 256 A CB -1.158 17.742 19.000 -0.166 0.000 0.818 256 A HN 0.286 nan 8.150 nan 0.000 0.443 257 V N 0.732 120.441 119.914 -0.342 0.000 2.287 257 V HA -0.258 4.018 4.120 0.260 0.000 0.248 257 V C 2.147 178.146 176.094 -0.159 0.000 1.053 257 V CA 2.363 64.480 62.300 -0.304 0.000 1.027 257 V CB -0.828 30.753 31.823 -0.402 0.000 0.646 257 V HN 0.498 nan 8.190 nan 0.000 0.447 258 D N 0.388 120.713 120.400 -0.125 0.000 2.178 258 D HA -0.094 4.702 4.640 0.260 0.000 0.201 258 D C 2.008 178.277 176.300 -0.051 0.000 0.980 258 D CA 1.543 55.502 54.000 -0.069 0.000 0.842 258 D CB -0.195 40.576 40.800 -0.048 0.000 0.948 258 D HN 0.481 nan 8.370 nan 0.000 0.472 259 A N 0.110 122.894 122.820 -0.059 0.000 2.208 259 A HA 0.097 4.573 4.320 0.260 0.000 0.209 259 A C 1.058 178.619 177.584 -0.038 0.000 1.161 259 A CA -0.126 51.889 52.037 -0.036 0.000 0.782 259 A CB -0.306 18.671 19.000 -0.037 0.000 0.816 259 A HN 0.150 nan 8.150 nan 0.000 0.477 260 L N 0.864 122.054 121.223 -0.054 0.000 2.499 260 L HA 0.262 4.758 4.340 0.260 0.000 0.273 260 L C 1.010 177.866 176.870 -0.024 0.000 1.195 260 L CA -0.455 54.358 54.840 -0.045 0.000 0.882 260 L CB 0.576 42.602 42.059 -0.055 0.000 1.133 260 L HN 0.343 nan 8.230 nan 0.000 0.483 261 A N 2.986 125.797 122.820 -0.015 0.000 2.327 261 A HA 0.318 4.794 4.320 0.260 0.000 0.255 261 A C 0.388 177.968 177.584 -0.006 0.000 1.099 261 A CA -0.426 51.608 52.037 -0.005 0.000 0.801 261 A CB 0.081 19.081 19.000 0.000 0.000 1.062 261 A HN 0.696 nan 8.150 nan 0.000 0.496 262 T N 1.632 116.184 114.554 -0.003 0.000 2.908 262 T HA 0.201 4.707 4.350 0.260 0.000 0.301 262 T C 0.525 175.224 174.700 -0.001 0.000 1.019 262 T CA 1.042 63.141 62.100 -0.002 0.000 1.152 262 T CB -0.072 68.796 68.868 -0.000 0.000 0.966 262 T HN 0.674 nan 8.240 nan 0.000 0.540 263 K N -0.229 120.171 120.400 0.000 0.000 3.341 263 K HA -0.147 4.329 4.320 0.260 0.000 0.305 263 K C 0.880 177.481 176.600 0.002 0.000 1.270 263 K CA 0.557 56.846 56.287 0.003 0.000 0.897 263 K CB -1.727 30.776 32.500 0.005 0.000 1.264 263 K HN 0.866 nan 8.250 nan 0.000 0.468 264 G N 0.780 109.578 108.800 -0.003 0.000 2.594 264 G HA2 0.325 4.442 3.960 0.260 0.000 0.243 264 G HA3 0.325 4.442 3.960 0.260 0.000 0.243 264 G C -0.404 174.494 174.900 -0.004 0.000 1.229 264 G CA -0.432 44.664 45.100 -0.007 0.000 0.843 264 G HN 0.186 nan 8.290 nan 0.000 0.578 265 R N 0.359 120.858 120.500 -0.002 0.000 2.451 265 R HA 0.324 4.820 4.340 0.260 0.000 0.307 265 R C -1.008 175.296 176.300 0.007 0.000 0.965 265 R CA -0.689 55.417 56.100 0.010 0.000 0.865 265 R CB 2.083 32.394 30.300 0.018 0.000 1.174 265 R HN 0.421 nan 8.270 nan 0.000 0.455 266 L N 5.114 126.342 121.223 0.008 0.000 2.272 266 L HA 0.529 5.025 4.340 0.260 0.000 0.289 266 L C -0.840 176.064 176.870 0.056 0.000 1.032 266 L CA -0.614 54.233 54.840 0.010 0.000 0.810 266 L CB 0.835 42.870 42.059 -0.038 0.000 1.205 266 L HN 0.607 nan 8.230 nan 0.000 0.422 267 I N 5.829 126.425 120.570 0.043 0.000 2.312 267 I HA 0.194 4.520 4.170 0.260 0.000 0.290 267 I C -0.237 175.904 176.117 0.040 0.000 1.008 267 I CA -0.765 60.558 61.300 0.039 0.000 1.226 267 I CB 1.692 39.677 38.000 -0.025 0.000 1.371 267 I HN 0.281 nan 8.210 nan 0.000 0.468 268 V N 7.575 127.563 119.914 0.124 0.000 2.352 268 V HA 0.081 4.357 4.120 0.260 0.000 0.253 268 V C 1.296 177.459 176.094 0.115 0.000 1.083 268 V CA 0.021 62.417 62.300 0.161 0.000 0.993 268 V CB 0.418 32.376 31.823 0.224 0.000 1.111 268 V HN 0.634 nan 8.190 nan 0.000 0.490 269 I N 2.899 123.456 120.570 -0.022 0.000 2.584 269 I HA 0.256 4.582 4.170 0.260 0.000 0.255 269 I C 1.214 177.350 176.117 0.032 0.000 1.145 269 I CA 1.245 62.505 61.300 -0.065 0.000 1.462 269 I CB -0.465 37.262 38.000 -0.455 0.000 1.102 269 I HN 0.720 nan 8.210 nan 0.000 0.433 270 G N 0.615 109.438 108.800 0.038 0.000 2.340 270 G HA2 0.429 4.545 3.960 0.260 0.000 0.299 270 G HA3 0.429 4.545 3.960 0.260 0.000 0.299 270 G C -1.720 173.191 174.900 0.020 0.000 1.291 270 G CA -0.505 44.575 45.100 -0.034 0.000 0.841 270 G HN 0.037 nan 8.290 nan 0.000 0.500 271 F N -0.709 119.245 119.950 0.007 0.000 2.824 271 F HA 0.472 5.157 4.527 0.263 0.000 0.368 271 F C 0.743 176.144 175.800 -0.666 0.000 1.398 271 F CA -0.924 56.957 58.000 -0.198 0.000 1.142 271 F CB 0.064 39.002 39.000 -0.103 0.000 1.997 271 F HN 0.463 nan 8.300 nan 0.000 0.598 272 I N 1.062 121.211 120.570 -0.700 0.000 2.423 272 I HA -0.253 4.073 4.170 0.260 0.000 0.254 272 I C 2.271 178.152 176.117 -0.393 0.000 1.151 272 I CA 1.963 62.705 61.300 -0.929 0.000 1.421 272 I CB 0.229 37.983 38.000 -0.410 0.000 1.079 272 I HN 0.660 nan 8.210 nan 0.000 0.431 273 S N -0.119 115.478 115.700 -0.171 0.000 2.465 273 S HA -0.091 4.535 4.470 0.260 0.000 0.241 273 S C 1.782 176.403 174.600 0.035 0.000 1.000 273 S CA 0.975 59.161 58.200 -0.024 0.000 0.964 273 S CB -0.682 62.512 63.200 -0.010 0.000 0.763 273 S HN 0.571 nan 8.310 nan 0.000 0.512 274 G N -0.969 107.857 108.800 0.044 0.000 2.939 274 G HA2 0.205 4.321 3.960 0.260 0.000 0.216 274 G HA3 0.205 4.321 3.960 0.260 0.000 0.216 274 G C 0.849 175.931 174.900 0.304 0.000 1.125 274 G CA -0.160 45.050 45.100 0.183 0.000 0.766 274 G HN 0.474 nan 8.290 nan 0.000 0.541 275 Y N 1.303 121.739 120.300 0.226 0.000 2.333 275 Y HA -0.045 4.660 4.550 0.259 0.000 0.290 275 Y C 2.756 178.711 175.900 0.091 0.000 1.144 275 Y CA 0.432 58.637 58.100 0.175 0.000 1.228 275 Y CB -0.512 38.076 38.460 0.212 0.000 0.985 275 Y HN 0.299 nan 8.280 nan 0.000 0.542 276 Q N -0.087 119.832 119.800 0.198 0.000 2.435 276 Q HA -0.030 4.466 4.340 0.260 0.000 0.207 276 Q C 1.018 177.069 176.000 0.085 0.000 0.956 276 Q CA 0.813 56.656 55.803 0.067 0.000 0.917 276 Q CB -0.162 28.578 28.738 0.003 0.000 0.997 276 Q HN 0.469 nan 8.270 nan 0.000 0.497 277 T N -2.190 112.435 114.554 0.117 0.000 2.766 277 T HA 0.105 4.611 4.350 0.260 0.000 0.295 277 T C -1.953 172.799 174.700 0.087 0.000 1.024 277 T CA -1.613 60.542 62.100 0.092 0.000 1.018 277 T CB 0.764 69.686 68.868 0.091 0.000 1.002 277 T HN -0.196 nan 8.240 nan 0.000 0.532 278 P HA -0.063 nan 4.420 nan 0.000 0.216 278 P C 1.704 179.042 177.300 0.063 0.000 1.150 278 P CA 1.501 64.635 63.100 0.056 0.000 0.837 278 P CB -0.201 31.523 31.700 0.040 0.000 0.786 279 T N -5.980 108.614 114.554 0.068 0.000 3.054 279 T HA 0.278 4.784 4.350 0.260 0.000 0.259 279 T C 1.644 176.413 174.700 0.115 0.000 1.092 279 T CA 0.756 62.898 62.100 0.070 0.000 1.121 279 T CB -0.681 68.216 68.868 0.049 0.000 0.912 279 T HN 0.220 nan 8.240 nan 0.000 0.489 280 G N 1.225 110.123 108.800 0.164 0.000 2.176 280 G HA2 -0.188 3.928 3.960 0.260 0.000 0.253 280 G HA3 -0.188 3.928 3.960 0.260 0.000 0.253 280 G C -0.073 175.068 174.900 0.402 0.000 0.979 280 G CA 0.133 45.407 45.100 0.290 0.000 0.641 280 G HN 0.636 nan 8.290 nan 0.000 0.530 281 L N 0.862 122.211 121.223 0.209 0.000 2.399 281 L HA 0.698 5.194 4.340 0.260 0.000 0.266 281 L C 0.701 177.602 176.870 0.051 0.000 1.114 281 L CA -0.476 54.411 54.840 0.078 0.000 0.804 281 L CB 1.782 43.815 42.059 -0.043 0.000 1.146 281 L HN 0.150 nan 8.230 nan 0.000 0.451 282 S N 1.680 117.348 115.700 -0.054 0.000 2.454 282 S HA 0.564 5.190 4.470 0.260 0.000 0.306 282 S C -2.395 172.144 174.600 -0.102 0.000 1.100 282 S CA -1.373 56.802 58.200 -0.041 0.000 1.087 282 S CB 1.218 64.406 63.200 -0.019 0.000 1.019 282 S HN 0.301 nan 8.310 nan 0.000 0.480 283 P HA 0.232 nan 4.420 nan 0.000 0.268 283 P C -0.917 176.353 177.300 -0.050 0.000 1.204 283 P CA -0.347 62.721 63.100 -0.054 0.000 0.768 283 P CB 0.505 32.193 31.700 -0.020 0.000 0.842 284 V N -0.152 119.727 119.914 -0.058 0.000 3.040 284 V HA 0.531 4.807 4.120 0.260 0.000 0.312 284 V C -0.254 175.856 176.094 0.026 0.000 1.115 284 V CA -1.083 61.216 62.300 -0.001 0.000 0.998 284 V CB 2.464 34.261 31.823 -0.044 0.000 1.042 284 V HN 0.237 nan 8.190 nan 0.000 0.433 285 K N 1.763 122.205 120.400 0.070 0.000 2.363 285 K HA 0.636 5.112 4.320 0.260 0.000 0.240 285 K C 0.536 177.181 176.600 0.075 0.000 1.169 285 K CA 0.319 56.638 56.287 0.054 0.000 1.131 285 K CB 0.959 33.486 32.500 0.046 0.000 1.771 285 K HN 0.900 nan 8.250 nan 0.000 0.380 286 A N 0.976 123.838 122.820 0.069 0.000 2.390 286 A HA 0.147 4.623 4.320 0.260 0.000 0.232 286 A C 1.818 179.432 177.584 0.050 0.000 1.233 286 A CA 0.174 52.266 52.037 0.091 0.000 0.907 286 A CB 0.143 19.195 19.000 0.086 0.000 0.967 286 A HN 0.643 nan 8.150 nan 0.000 0.512 287 G N 0.482 109.300 108.800 0.030 0.000 2.448 287 G HA2 -0.179 3.937 3.960 0.260 0.000 0.219 287 G HA3 -0.179 3.937 3.960 0.260 0.000 0.219 287 G C 1.416 176.328 174.900 0.020 0.000 1.127 287 G CA 1.790 46.902 45.100 0.019 0.000 0.766 287 G HN 0.679 nan 8.290 nan 0.000 0.552 288 T N -1.400 113.168 114.554 0.024 0.000 3.122 288 T HA 0.259 4.765 4.350 0.260 0.000 0.250 288 T C 1.969 176.682 174.700 0.022 0.000 1.067 288 T CA 0.178 62.289 62.100 0.019 0.000 0.966 288 T CB 0.264 69.140 68.868 0.013 0.000 1.002 288 T HN 0.044 nan 8.240 nan 0.000 0.542 289 L N 2.290 123.535 121.223 0.037 0.000 2.017 289 L HA 0.193 4.689 4.340 0.260 0.000 0.208 289 L C -0.926 175.963 176.870 0.032 0.000 1.073 289 L CA 1.684 56.551 54.840 0.045 0.000 0.745 289 L CB -1.156 40.960 42.059 0.096 0.000 0.894 289 L HN 0.087 nan 8.230 nan 0.000 0.432 290 P HA -0.139 nan 4.420 nan 0.000 0.215 290 P C 1.593 178.902 177.300 0.015 0.000 1.153 290 P CA 1.999 65.113 63.100 0.023 0.000 0.853 290 P CB -0.216 31.496 31.700 0.020 0.000 0.788 291 A N 0.081 122.909 122.820 0.012 0.000 1.883 291 A HA -0.243 4.233 4.320 0.260 0.000 0.217 291 A C 2.116 179.702 177.584 0.004 0.000 1.186 291 A CA 1.913 53.955 52.037 0.008 0.000 0.624 291 A CB -1.103 17.901 19.000 0.007 0.000 0.822 291 A HN 0.144 nan 8.150 nan 0.000 0.444 292 K N -0.428 119.973 120.400 0.002 0.000 2.057 292 K HA -0.022 4.454 4.320 0.260 0.000 0.207 292 K C 1.865 178.460 176.600 -0.007 0.000 1.049 292 K CA 1.358 57.641 56.287 -0.007 0.000 0.931 292 K CB -0.370 32.121 32.500 -0.016 0.000 0.714 292 K HN 0.480 nan 8.250 nan 0.000 0.440 293 L N 0.948 122.170 121.223 -0.001 0.000 2.056 293 L HA -0.150 4.346 4.340 0.260 0.000 0.207 293 L C 2.477 179.349 176.870 0.005 0.000 1.078 293 L CA 0.782 55.623 54.840 0.002 0.000 0.749 293 L CB -0.424 41.643 42.059 0.013 0.000 0.901 293 L HN 0.223 nan 8.230 nan 0.000 0.433 294 L N 0.132 121.359 121.223 0.007 0.000 2.017 294 L HA -0.244 4.252 4.340 0.260 0.000 0.208 294 L C 2.681 179.553 176.870 0.004 0.000 1.073 294 L CA 1.610 56.454 54.840 0.007 0.000 0.745 294 L CB -0.195 41.868 42.059 0.007 0.000 0.894 294 L HN 0.188 nan 8.230 nan 0.000 0.432 295 K N -0.166 120.234 120.400 0.002 0.000 2.211 295 K HA -0.188 4.288 4.320 0.260 0.000 0.204 295 K C 1.564 178.164 176.600 -0.001 0.000 1.047 295 K CA 1.464 57.751 56.287 -0.000 0.000 0.935 295 K CB 0.038 32.537 32.500 -0.002 0.000 0.728 295 K HN 0.384 nan 8.250 nan 0.000 0.452 296 K N -0.124 120.275 120.400 -0.003 0.000 2.358 296 K HA 0.147 4.623 4.320 0.260 0.000 0.200 296 K C -0.041 176.558 176.600 -0.001 0.000 1.030 296 K CA -0.016 56.269 56.287 -0.004 0.000 1.097 296 K CB 0.896 33.390 32.500 -0.010 0.000 0.862 296 K HN -0.131 nan 8.250 nan 0.000 0.534 297 S N 0.852 116.553 115.700 0.002 0.000 3.486 297 S HA -0.229 4.397 4.470 0.260 0.000 0.371 297 S C -0.044 174.559 174.600 0.006 0.000 1.001 297 S CA 0.571 58.774 58.200 0.006 0.000 1.164 297 S CB -1.292 61.911 63.200 0.006 0.000 0.911 297 S HN 0.560 nan 8.310 nan 0.000 0.472 298 A N 0.894 123.716 122.820 0.004 0.000 2.288 298 A HA 0.910 5.386 4.320 0.260 0.000 0.328 298 A C 0.314 177.904 177.584 0.011 0.000 1.123 298 A CA 0.043 52.081 52.037 0.002 0.000 0.861 298 A CB 1.436 20.430 19.000 -0.011 0.000 1.272 298 A HN 1.081 nan 8.150 nan 0.000 0.490 299 S N -0.959 114.750 115.700 0.015 0.000 2.570 299 S HA 0.722 5.348 4.470 0.260 0.000 0.286 299 S C -1.152 173.472 174.600 0.040 0.000 1.099 299 S CA -0.641 57.578 58.200 0.032 0.000 0.913 299 S CB 1.442 64.666 63.200 0.041 0.000 1.085 299 S HN 0.906 nan 8.310 nan 0.000 0.480 300 V N 2.220 122.175 119.914 0.068 0.000 2.409 300 V HA 0.637 4.913 4.120 0.260 0.000 0.291 300 V C -0.716 175.448 176.094 0.117 0.000 1.020 300 V CA -0.335 62.030 62.300 0.109 0.000 0.848 300 V CB 1.226 33.149 31.823 0.168 0.000 0.990 300 V HN 0.967 nan 8.190 nan 0.000 0.430 301 Q N 3.694 123.570 119.800 0.127 0.000 2.309 301 Q HA 0.661 5.157 4.340 0.260 0.000 0.270 301 Q C -0.075 176.029 176.000 0.172 0.000 1.023 301 Q CA -0.102 55.784 55.803 0.138 0.000 0.758 301 Q CB 1.815 30.628 28.738 0.125 0.000 1.247 301 Q HN 0.863 nan 8.270 nan 0.000 0.455 302 G N 2.502 111.414 108.800 0.187 0.000 2.539 302 G HA2 0.444 4.560 3.960 0.260 0.000 0.258 302 G HA3 0.444 4.560 3.960 0.260 0.000 0.258 302 G C -1.467 173.625 174.900 0.320 0.000 1.202 302 G CA -0.272 44.962 45.100 0.223 0.000 0.851 302 G HN 0.575 nan 8.290 nan 0.000 0.556 303 F N 1.507 121.552 119.950 0.158 0.000 2.562 303 F HA 0.624 5.305 4.527 0.257 0.000 0.319 303 F C -1.844 174.109 175.800 0.255 0.000 1.154 303 F CA -1.622 56.487 58.000 0.182 0.000 0.931 303 F CB 1.877 40.893 39.000 0.026 0.000 1.198 303 F HN 0.363 nan 8.300 nan 0.000 0.444 304 F N 7.985 127.617 119.950 -0.530 0.000 2.460 304 F HA 0.373 5.059 4.527 0.265 0.000 0.341 304 F C 0.188 175.534 175.800 -0.756 0.000 1.130 304 F CA -1.081 56.609 58.000 -0.515 0.000 0.962 304 F CB 1.628 40.343 39.000 -0.474 0.000 1.171 304 F HN 0.544 nan 8.300 nan 0.000 0.436 305 L N 5.275 125.973 121.223 -0.874 0.000 2.081 305 L HA -0.203 4.293 4.340 0.260 0.000 0.212 305 L C 1.526 178.106 176.870 -0.484 0.000 1.080 305 L CA 2.065 56.589 54.840 -0.525 0.000 0.754 305 L CB -0.937 41.021 42.059 -0.167 0.000 0.893 305 L HN 0.757 nan 8.230 nan 0.000 0.433 306 N N -1.844 116.285 118.700 -0.952 0.000 2.571 306 N HA -0.120 4.776 4.740 0.260 0.000 0.189 306 N C 0.868 176.221 175.510 -0.262 0.000 1.154 306 N CA 0.414 53.101 53.050 -0.605 0.000 0.907 306 N CB -0.123 37.955 38.487 -0.683 0.000 0.977 306 N HN 0.635 nan 8.380 nan 0.000 0.449 307 H N -1.904 117.069 119.070 -0.161 0.000 2.539 307 H HA 0.038 4.750 4.556 0.261 0.000 0.269 307 H C 0.026 175.155 175.328 -0.332 0.000 0.980 307 H CA 0.368 56.324 56.048 -0.154 0.000 1.152 307 H CB 0.438 30.122 29.762 -0.129 0.000 1.407 307 H HN 0.256 nan 8.280 nan 0.000 0.564 308 Y N 0.028 120.329 120.300 0.001 0.000 2.698 308 Y HA 0.169 4.874 4.550 0.259 0.000 0.261 308 Y C 1.019 176.979 175.900 0.099 0.000 1.104 308 Y CA -0.207 57.939 58.100 0.077 0.000 1.145 308 Y CB 0.426 38.974 38.460 0.147 0.000 1.191 308 Y HN 0.124 nan 8.280 nan 0.000 0.564 309 L N -0.420 120.882 121.223 0.131 0.000 2.275 309 L HA -0.186 4.310 4.340 0.260 0.000 0.215 309 L C 2.393 179.347 176.870 0.140 0.000 1.119 309 L CA 1.541 56.448 54.840 0.113 0.000 0.790 309 L CB -0.362 41.692 42.059 -0.009 0.000 0.919 309 L HN 0.387 nan 8.230 nan 0.000 0.443 310 S N -0.601 115.167 115.700 0.114 0.000 2.469 310 S HA -0.123 4.503 4.470 0.260 0.000 0.238 310 S C 1.701 176.388 174.600 0.145 0.000 0.998 310 S CA 0.713 58.976 58.200 0.106 0.000 0.957 310 S CB -0.124 63.119 63.200 0.073 0.000 0.764 310 S HN 0.337 nan 8.310 nan 0.000 0.514 311 K N -0.175 120.348 120.400 0.206 0.000 2.353 311 K HA 0.228 4.704 4.320 0.260 0.000 0.195 311 K C 1.213 177.911 176.600 0.163 0.000 1.031 311 K CA 0.088 56.494 56.287 0.199 0.000 1.079 311 K CB -0.457 32.204 32.500 0.268 0.000 0.857 311 K HN 0.591 nan 8.250 nan 0.000 0.535 312 Y N 2.527 122.867 120.300 0.066 0.000 2.163 312 Y HA -0.201 4.498 4.550 0.248 0.000 0.288 312 Y C 2.325 178.211 175.900 -0.024 0.000 1.136 312 Y CA 1.717 59.829 58.100 0.021 0.000 1.147 312 Y CB 0.254 38.724 38.460 0.017 0.000 0.987 312 Y HN 0.081 nan 8.280 nan 0.000 0.509 313 Q N -0.283 119.641 119.800 0.206 0.000 2.061 313 Q HA -0.227 4.269 4.340 0.260 0.000 0.204 313 Q C 2.490 178.469 176.000 -0.035 0.000 0.984 313 Q CA 1.485 57.351 55.803 0.105 0.000 0.846 313 Q CB -0.378 28.424 28.738 0.107 0.000 0.902 313 Q HN 0.625 nan 8.270 nan 0.000 0.421 314 A N 0.929 123.729 122.820 -0.032 0.000 1.930 314 A HA -0.091 4.385 4.320 0.260 0.000 0.217 314 A C 2.271 179.730 177.584 -0.208 0.000 1.175 314 A CA 1.501 53.498 52.037 -0.066 0.000 0.627 314 A CB -0.660 18.340 19.000 -0.000 0.000 0.815 314 A HN 0.403 nan 8.150 nan 0.000 0.443 315 A N -0.876 121.739 122.820 -0.342 0.000 1.877 315 A HA -0.123 4.354 4.320 0.260 0.000 0.216 315 A C 2.186 179.345 177.584 -0.709 0.000 1.186 315 A CA 2.241 53.790 52.037 -0.813 0.000 0.620 315 A CB -0.507 18.115 19.000 -0.629 0.000 0.822 315 A HN 0.531 nan 8.150 nan 0.000 0.443 316 M N -0.047 119.232 119.600 -0.535 0.000 2.117 316 M HA -0.089 4.547 4.480 0.260 0.000 0.262 316 M C 2.303 178.450 176.300 -0.255 0.000 1.065 316 M CA 2.104 57.153 55.300 -0.418 0.000 1.114 316 M CB -0.529 31.850 32.600 -0.369 0.000 1.361 316 M HN 0.425 nan 8.290 nan 0.000 0.408 317 S N -1.094 114.495 115.700 -0.185 0.000 2.356 317 S HA -0.251 4.375 4.470 0.260 0.000 0.223 317 S C 2.181 176.749 174.600 -0.053 0.000 1.032 317 S CA 1.860 59.999 58.200 -0.100 0.000 1.005 317 S CB -0.666 62.494 63.200 -0.067 0.000 0.867 317 S HN 0.781 nan 8.310 nan 0.000 0.449 318 H N 0.023 118.961 119.070 -0.220 0.000 2.357 318 H HA 0.048 4.758 4.556 0.258 0.000 0.301 318 H C 2.163 177.409 175.328 -0.138 0.000 1.082 318 H CA 1.377 57.336 56.048 -0.149 0.000 1.342 318 H CB -0.085 29.606 29.762 -0.117 0.000 1.389 318 H HN 0.353 nan 8.280 nan 0.000 0.511 319 L N 0.142 121.217 121.223 -0.246 0.000 2.046 319 L HA -0.209 4.287 4.340 0.260 0.000 0.208 319 L C 2.622 179.415 176.870 -0.127 0.000 1.077 319 L CA 0.677 55.366 54.840 -0.252 0.000 0.747 319 L CB -0.286 41.559 42.059 -0.356 0.000 0.896 319 L HN 0.284 nan 8.230 nan 0.000 0.432 320 L N -0.399 120.756 121.223 -0.113 0.000 2.046 320 L HA -0.198 4.298 4.340 0.260 0.000 0.208 320 L C 2.621 179.477 176.870 -0.025 0.000 1.077 320 L CA 1.709 56.505 54.840 -0.073 0.000 0.747 320 L CB -0.552 41.430 42.059 -0.130 0.000 0.896 320 L HN 0.193 nan 8.230 nan 0.000 0.432 321 E N -0.606 119.594 120.200 -0.001 0.000 2.049 321 E HA -0.294 4.212 4.350 0.260 0.000 0.198 321 E C 2.186 178.820 176.600 0.057 0.000 1.007 321 E CA 2.098 58.523 56.400 0.042 0.000 0.809 321 E CB -0.334 29.426 29.700 0.099 0.000 0.749 321 E HN 0.568 nan 8.360 nan 0.000 0.450 322 M N -0.085 119.544 119.600 0.048 0.000 2.175 322 M HA -0.151 4.485 4.480 0.260 0.000 0.264 322 M C 2.741 179.072 176.300 0.052 0.000 1.063 322 M CA 0.868 56.189 55.300 0.035 0.000 1.119 322 M CB -0.401 32.182 32.600 -0.029 0.000 1.377 322 M HN 0.241 nan 8.290 nan 0.000 0.415 323 C N 0.360 119.699 119.300 0.066 0.000 2.436 323 C HA -0.103 4.513 4.460 0.260 0.000 0.277 323 C C 2.680 177.755 174.990 0.142 0.000 1.241 323 C CA 0.996 60.086 59.018 0.121 0.000 1.721 323 C CB -0.719 27.130 27.740 0.181 0.000 2.043 323 C HN 0.385 nan 8.230 nan 0.000 0.472 324 V N 2.037 122.039 119.914 0.148 0.000 2.407 324 V HA -0.140 4.136 4.120 0.260 0.000 0.248 324 V C 2.730 178.877 176.094 0.089 0.000 1.055 324 V CA 2.397 64.784 62.300 0.146 0.000 1.049 324 V CB -1.081 30.798 31.823 0.094 0.000 0.662 324 V HN 0.820 nan 8.190 nan 0.000 0.455 325 S N 0.238 115.978 115.700 0.067 0.000 2.515 325 S HA 0.162 4.788 4.470 0.260 0.000 0.231 325 S C 1.686 176.312 174.600 0.043 0.000 0.987 325 S CA 0.838 59.068 58.200 0.050 0.000 0.936 325 S CB 0.098 63.326 63.200 0.045 0.000 0.766 325 S HN 1.336 nan 8.310 nan 0.000 0.528 326 G N 1.045 109.874 108.800 0.049 0.000 2.137 326 G HA2 -0.188 3.928 3.960 0.260 0.000 0.237 326 G HA3 -0.188 3.928 3.960 0.260 0.000 0.237 326 G C 0.171 175.088 174.900 0.028 0.000 1.002 326 G CA 0.282 45.404 45.100 0.036 0.000 0.702 326 G HN 0.537 nan 8.290 nan 0.000 0.515 327 D N -0.782 119.638 120.400 0.033 0.000 2.349 327 D HA 0.253 5.049 4.640 0.260 0.000 0.214 327 D C 0.490 176.803 176.300 0.021 0.000 1.063 327 D CA 0.335 54.349 54.000 0.023 0.000 0.847 327 D CB 0.690 41.508 40.800 0.029 0.000 0.933 327 D HN 0.394 nan 8.370 nan 0.000 0.513 328 L N 0.851 122.098 121.223 0.040 0.000 2.476 328 L HA 0.258 4.755 4.340 0.260 0.000 0.269 328 L C -1.010 175.905 176.870 0.075 0.000 0.965 328 L CA -0.783 54.097 54.840 0.066 0.000 0.845 328 L CB 2.198 44.323 42.059 0.109 0.000 1.259 328 L HN -0.358 nan 8.230 nan 0.000 0.403 329 V N 4.008 123.941 119.914 0.032 0.000 2.508 329 V HA 0.153 4.429 4.120 0.260 0.000 0.281 329 V C -0.109 176.007 176.094 0.037 0.000 1.041 329 V CA -0.118 62.192 62.300 0.016 0.000 1.016 329 V CB 0.826 32.626 31.823 -0.038 0.000 0.984 329 V HN 0.884 nan 8.190 nan 0.000 0.478 330 C N 4.750 124.094 119.300 0.073 0.000 2.439 330 C HA 0.382 4.998 4.460 0.260 0.000 0.298 330 C C 0.433 175.439 174.990 0.027 0.000 1.094 330 C CA -0.907 58.181 59.018 0.117 0.000 1.609 330 C CB -0.770 27.098 27.740 0.214 0.000 1.723 330 C HN 0.923 nan 8.230 nan 0.000 0.423 331 E N 1.472 121.664 120.200 -0.013 0.000 2.344 331 E HA 0.396 4.902 4.350 0.260 0.000 0.270 331 E C -0.652 175.907 176.600 -0.069 0.000 1.021 331 E CA 0.213 56.596 56.400 -0.029 0.000 0.887 331 E CB 0.656 30.337 29.700 -0.033 0.000 0.997 331 E HN 0.443 nan 8.360 nan 0.000 0.429 332 V N 4.953 124.818 119.914 -0.082 0.000 2.448 332 V HA 0.224 4.500 4.120 0.260 0.000 0.295 332 V C -0.584 175.467 176.094 -0.072 0.000 1.025 332 V CA -0.833 61.422 62.300 -0.075 0.000 0.859 332 V CB 1.819 33.573 31.823 -0.115 0.000 0.988 332 V HN 0.682 nan 8.190 nan 0.000 0.431 333 D N 4.286 124.672 120.400 -0.023 0.000 2.473 333 D HA 0.318 5.114 4.640 0.260 0.000 0.226 333 D C 0.383 176.722 176.300 0.065 0.000 1.089 333 D CA -0.133 53.874 54.000 0.012 0.000 0.883 333 D CB 1.494 42.352 40.800 0.096 0.000 1.029 333 D HN 0.447 nan 8.370 nan 0.000 0.517 334 L N 2.457 123.657 121.223 -0.037 0.000 2.629 334 L HA 0.212 4.708 4.340 0.260 0.000 0.230 334 L C 1.660 178.260 176.870 -0.449 0.000 1.151 334 L CA 0.299 55.120 54.840 -0.033 0.000 0.924 334 L CB 0.132 42.175 42.059 -0.026 0.000 1.137 334 L HN 0.721 nan 8.230 nan 0.000 0.457 335 G N -0.609 107.757 108.800 -0.723 0.000 2.148 335 G HA2 -0.296 3.820 3.960 0.260 0.000 0.254 335 G HA3 -0.296 3.820 3.960 0.260 0.000 0.254 335 G C 0.635 175.044 174.900 -0.818 0.000 0.981 335 G CA 0.426 44.639 45.100 -1.478 0.000 0.670 335 G HN 0.382 nan 8.290 nan 0.000 0.528 336 D N -0.086 120.044 120.400 -0.450 0.000 2.265 336 D HA -0.038 4.758 4.640 0.260 0.000 0.208 336 D C 2.177 178.345 176.300 -0.221 0.000 0.977 336 D CA 0.983 54.816 54.000 -0.278 0.000 0.871 336 D CB 0.103 40.800 40.800 -0.173 0.000 0.925 336 D HN 0.555 nan 8.370 nan 0.000 0.485 337 L N 0.443 121.538 121.223 -0.214 0.000 2.965 337 L HA 0.109 4.605 4.340 0.260 0.000 0.254 337 L C 0.908 177.722 176.870 -0.092 0.000 1.220 337 L CA -0.306 54.464 54.840 -0.116 0.000 1.023 337 L CB 0.471 42.497 42.059 -0.054 0.000 1.355 337 L HN -0.145 nan 8.230 nan 0.000 0.545 338 S N -1.326 114.222 115.700 -0.253 0.000 2.645 338 S HA 0.386 5.012 4.470 0.260 0.000 0.266 338 S C -1.513 173.038 174.600 -0.082 0.000 1.258 338 S CA -0.960 57.113 58.200 -0.212 0.000 0.990 338 S CB 0.922 63.727 63.200 -0.659 0.000 0.967 338 S HN -0.113 nan 8.310 nan 0.000 0.556 339 P HA -0.080 nan 4.420 nan 0.000 0.215 339 P C 0.677 177.971 177.300 -0.010 0.000 1.157 339 P CA 1.380 64.495 63.100 0.025 0.000 0.874 339 P CB -0.022 31.720 31.700 0.069 0.000 0.790 340 E N -0.788 119.403 120.200 -0.016 0.000 2.444 340 E HA 0.313 4.819 4.350 0.260 0.000 0.191 340 E C 0.950 177.506 176.600 -0.073 0.000 1.041 340 E CA 0.147 56.535 56.400 -0.020 0.000 0.883 340 E CB -0.020 29.694 29.700 0.023 0.000 1.024 340 E HN 0.168 nan 8.360 nan 0.000 0.470 341 G N 2.561 111.269 108.800 -0.153 0.000 2.642 341 G HA2 -0.337 3.779 3.960 0.260 0.000 0.231 341 G HA3 -0.337 3.779 3.960 0.260 0.000 0.231 341 G C -0.258 174.441 174.900 -0.334 0.000 1.338 341 G CA -0.370 44.602 45.100 -0.214 0.000 0.883 341 G HN 0.344 nan 8.290 nan 0.000 0.570 342 R N -0.666 119.667 120.500 -0.278 0.000 2.523 342 R HA 0.128 4.624 4.340 0.260 0.000 0.281 342 R C 0.001 176.181 176.300 -0.200 0.000 0.969 342 R CA 0.155 56.075 56.100 -0.300 0.000 1.093 342 R CB -0.303 29.912 30.300 -0.142 0.000 0.917 342 R HN 0.325 nan 8.270 nan 0.000 0.408 343 F N 3.634 123.531 119.950 -0.088 0.000 2.613 343 F HA 0.118 4.798 4.527 0.255 0.000 0.341 343 F C 0.408 176.180 175.800 -0.046 0.000 1.288 343 F CA 0.172 58.125 58.000 -0.079 0.000 1.103 343 F CB 0.232 39.175 39.000 -0.095 0.000 1.423 343 F HN 0.290 nan 8.300 nan 0.000 0.651 344 T N 1.662 116.288 114.554 0.120 0.000 2.797 344 T HA 0.696 5.202 4.350 0.260 0.000 0.279 344 T C 0.215 174.939 174.700 0.039 0.000 0.991 344 T CA -0.391 61.742 62.100 0.054 0.000 0.979 344 T CB 1.441 70.320 68.868 0.019 0.000 0.943 344 T HN 0.945 nan 8.240 nan 0.000 0.444 345 G N 1.544 110.352 108.800 0.013 0.000 2.712 345 G HA2 -0.143 3.973 3.960 0.260 0.000 0.686 345 G HA3 -0.143 3.973 3.960 0.260 0.000 0.686 345 G C 0.472 175.362 174.900 -0.018 0.000 1.321 345 G CA -0.679 44.424 45.100 0.004 0.000 0.813 345 G HN 0.726 nan 8.290 nan 0.000 0.599 346 L N 0.289 121.499 121.223 -0.023 0.000 2.131 346 L HA -0.065 4.431 4.340 0.260 0.000 0.210 346 L C 3.030 179.882 176.870 -0.030 0.000 1.092 346 L CA 2.199 56.997 54.840 -0.070 0.000 0.759 346 L CB -0.480 41.565 42.059 -0.024 0.000 0.903 346 L HN 0.816 nan 8.230 nan 0.000 0.435 347 E N 0.104 120.350 120.200 0.077 0.000 2.204 347 E HA -0.209 4.297 4.350 0.260 0.000 0.195 347 E C 2.207 178.930 176.600 0.205 0.000 0.990 347 E CA 1.176 57.700 56.400 0.207 0.000 0.821 347 E CB -0.285 29.502 29.700 0.144 0.000 0.750 347 E HN 0.743 nan 8.360 nan 0.000 0.477 348 S N -0.518 115.225 115.700 0.072 0.000 2.522 348 S HA 0.039 4.665 4.470 0.260 0.000 0.227 348 S C 1.967 176.485 174.600 -0.136 0.000 0.986 348 S CA 0.853 59.082 58.200 0.048 0.000 0.929 348 S CB -0.587 62.680 63.200 0.111 0.000 0.769 348 S HN 0.578 nan 8.310 nan 0.000 0.529 349 I N 0.552 120.961 120.570 -0.268 0.000 2.264 349 I HA -0.166 4.160 4.170 0.260 0.000 0.248 349 I C 2.008 177.845 176.117 -0.466 0.000 1.111 349 I CA 1.448 62.420 61.300 -0.546 0.000 1.382 349 I CB -0.509 36.993 38.000 -0.830 0.000 1.060 349 I HN 0.232 nan 8.210 nan 0.000 0.418 350 F N 0.803 120.707 119.950 -0.077 0.000 2.095 350 F HA -0.201 4.484 4.527 0.264 0.000 0.298 350 F C 2.710 178.476 175.800 -0.056 0.000 1.104 350 F CA 1.431 59.453 58.000 0.036 0.000 1.232 350 F CB -0.664 38.408 39.000 0.119 0.000 0.987 350 F HN -0.109 nan 8.300 nan 0.000 0.475 351 R N 0.034 120.599 120.500 0.109 0.000 2.081 351 R HA -0.108 4.388 4.340 0.260 0.000 0.235 351 R C 2.422 178.655 176.300 -0.112 0.000 1.131 351 R CA 1.181 57.318 56.100 0.062 0.000 0.960 351 R CB -0.798 29.580 30.300 0.130 0.000 0.856 351 R HN 0.321 nan 8.270 nan 0.000 0.436 352 A N 0.610 123.120 122.820 -0.517 0.000 1.898 352 A HA -0.087 4.389 4.320 0.260 0.000 0.216 352 A C 2.343 179.727 177.584 -0.334 0.000 1.181 352 A CA 1.150 52.636 52.037 -0.919 0.000 0.620 352 A CB -0.434 17.766 19.000 -1.333 0.000 0.819 352 A HN 0.100 nan 8.150 nan 0.000 0.442 353 V N 1.079 120.810 119.914 -0.304 0.000 2.343 353 V HA -0.269 4.007 4.120 0.260 0.000 0.247 353 V C 2.299 178.457 176.094 0.108 0.000 1.051 353 V CA 2.177 64.385 62.300 -0.152 0.000 1.036 353 V CB -1.021 30.525 31.823 -0.462 0.000 0.654 353 V HN 0.541 nan 8.190 nan 0.000 0.451 354 N N -0.628 118.133 118.700 0.101 0.000 2.104 354 N HA -0.207 4.689 4.740 0.260 0.000 0.190 354 N C 1.718 177.366 175.510 0.231 0.000 1.024 354 N CA 1.745 54.908 53.050 0.188 0.000 0.853 354 N CB -0.565 38.025 38.487 0.172 0.000 1.008 354 N HN 0.659 nan 8.380 nan 0.000 0.424 355 Y N 1.053 121.395 120.300 0.069 0.000 2.165 355 Y HA -0.197 4.508 4.550 0.259 0.000 0.286 355 Y C 2.653 178.587 175.900 0.057 0.000 1.155 355 Y CA 1.541 59.700 58.100 0.097 0.000 1.164 355 Y CB -0.125 38.447 38.460 0.187 0.000 0.978 355 Y HN 0.017 nan 8.280 nan 0.000 0.513 356 M N -1.197 118.466 119.600 0.105 0.000 2.080 356 M HA -0.302 4.334 4.480 0.260 0.000 0.260 356 M C 1.376 177.563 176.300 -0.187 0.000 1.068 356 M CA 1.985 57.237 55.300 -0.080 0.000 1.109 356 M CB -0.368 32.167 32.600 -0.108 0.000 1.342 356 M HN 0.359 nan 8.290 nan 0.000 0.405 357 Y N -0.695 119.618 120.300 0.022 0.000 2.561 357 Y HA 0.014 4.720 4.550 0.260 0.000 0.291 357 Y C 1.793 177.705 175.900 0.019 0.000 1.141 357 Y CA 0.576 58.696 58.100 0.032 0.000 1.303 357 Y CB -0.006 38.490 38.460 0.060 0.000 1.015 357 Y HN 0.263 nan 8.280 nan 0.000 0.547 358 M N -1.013 118.637 119.600 0.083 0.000 2.561 358 M HA 0.255 4.891 4.480 0.260 0.000 0.238 358 M C 1.444 177.705 176.300 -0.066 0.000 1.131 358 M CA 0.745 56.058 55.300 0.021 0.000 1.046 358 M CB -0.877 31.735 32.600 0.020 0.000 1.532 358 M HN 0.369 nan 8.290 nan 0.000 0.497 359 G N 1.274 110.005 108.800 -0.115 0.000 2.176 359 G HA2 -0.255 3.861 3.960 0.260 0.000 0.252 359 G HA3 -0.255 3.861 3.960 0.260 0.000 0.252 359 G C 0.917 175.682 174.900 -0.226 0.000 1.024 359 G CA 0.299 45.318 45.100 -0.134 0.000 0.755 359 G HN 0.319 nan 8.290 nan 0.000 0.507 360 K N 0.301 120.439 120.400 -0.437 0.000 2.356 360 K HA 0.049 4.525 4.320 0.260 0.000 0.195 360 K C 1.332 177.582 176.600 -0.584 0.000 1.037 360 K CA 0.487 56.395 56.287 -0.632 0.000 1.014 360 K CB -0.029 31.799 32.500 -1.119 0.000 0.815 360 K HN 0.806 nan 8.250 nan 0.000 0.507 361 N N 0.995 119.430 118.700 -0.442 0.000 2.530 361 N HA 0.039 4.935 4.740 0.260 0.000 0.277 361 N C -0.771 174.669 175.510 -0.116 0.000 1.168 361 N CA 0.143 53.132 53.050 -0.101 0.000 0.979 361 N CB 0.947 39.474 38.487 0.067 0.000 1.141 361 N HN -0.301 nan 8.380 nan 0.000 0.459 362 T N 0.624 115.098 114.554 -0.133 0.000 2.791 362 T HA 0.622 5.128 4.350 0.260 0.000 0.288 362 T C 0.550 175.027 174.700 -0.371 0.000 0.999 362 T CA 0.276 62.177 62.100 -0.332 0.000 0.952 362 T CB 0.735 69.317 68.868 -0.476 0.000 0.938 362 T HN 0.942 nan 8.240 nan 0.000 0.444 363 G N 3.133 111.724 108.800 -0.349 0.000 2.642 363 G HA2 -0.172 3.944 3.960 0.260 0.000 0.231 363 G HA3 -0.172 3.944 3.960 0.260 0.000 0.231 363 G C -0.474 174.388 174.900 -0.064 0.000 1.338 363 G CA -0.491 44.490 45.100 -0.198 0.000 0.883 363 G HN 0.850 nan 8.290 nan 0.000 0.570 364 K N 0.232 120.620 120.400 -0.019 0.000 2.339 364 K HA 0.540 5.016 4.320 0.260 0.000 0.286 364 K C 0.673 177.312 176.600 0.065 0.000 1.050 364 K CA -0.350 55.966 56.287 0.048 0.000 0.956 364 K CB 0.161 32.712 32.500 0.086 0.000 0.990 364 K HN 0.468 nan 8.250 nan 0.000 0.475 365 I N 5.201 125.827 120.570 0.094 0.000 2.452 365 I HA 0.106 4.432 4.170 0.260 0.000 0.287 365 I C -0.478 175.701 176.117 0.104 0.000 1.079 365 I CA -0.459 60.920 61.300 0.131 0.000 1.387 365 I CB 0.689 38.755 38.000 0.111 0.000 1.404 365 I HN 0.258 nan 8.210 nan 0.000 0.522 366 V N 7.151 127.151 119.914 0.143 0.000 2.789 366 V HA 0.433 4.709 4.120 0.260 0.000 0.311 366 V C -0.211 176.007 176.094 0.207 0.000 1.073 366 V CA -0.729 61.655 62.300 0.139 0.000 0.921 366 V CB 2.440 34.313 31.823 0.084 0.000 1.009 366 V HN 0.358 nan 8.190 nan 0.000 0.426 367 V N 2.798 122.811 119.914 0.166 0.000 2.513 367 V HA 0.457 4.733 4.120 0.260 0.000 0.299 367 V C -0.109 176.103 176.094 0.197 0.000 1.035 367 V CA -0.563 61.823 62.300 0.143 0.000 0.889 367 V CB 1.808 33.597 31.823 -0.056 0.000 0.988 367 V HN 0.970 nan 8.190 nan 0.000 0.440 368 E N 4.085 124.382 120.200 0.162 0.000 2.197 368 E HA 0.492 4.998 4.350 0.260 0.000 0.281 368 E C -1.201 175.340 176.600 -0.098 0.000 0.995 368 E CA -0.608 55.777 56.400 -0.024 0.000 0.808 368 E CB 1.202 30.912 29.700 0.017 0.000 1.093 368 E HN 0.614 nan 8.360 nan 0.000 0.394 369 L N 7.530 128.644 121.223 -0.182 0.000 2.360 369 L HA 0.380 4.876 4.340 0.260 0.000 0.265 369 L C -2.108 174.707 176.870 -0.093 0.000 1.066 369 L CA -2.051 52.738 54.840 -0.085 0.000 0.929 369 L CB 0.653 42.691 42.059 -0.036 0.000 1.306 369 L HN 0.363 nan 8.230 nan 0.000 0.434 370 P HA 0.194 nan 4.420 nan 0.000 0.275 370 P C -0.891 176.372 177.300 -0.063 0.000 1.228 370 P CA 0.326 63.311 63.100 -0.191 0.000 0.786 370 P CB 1.013 32.643 31.700 -0.118 0.000 0.927 371 H N 0.000 119.012 119.070 -0.097 0.000 2.539 371 H HA 0.000 4.709 4.556 0.255 0.000 0.296 371 H CA 0.000 56.012 56.048 -0.061 0.000 1.023 371 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 371 H HN 0.000 nan 8.280 nan 0.000 0.496