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 3g8q_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVSLAGQTV DVKKILNEIP KRTVTAALLE GGEIVAVEEA DDEHAERKLV DATA SEQUENCE RRHDVEGKVV FVTARPCLYC ARELAEAGVA GVVYLGRGRG LGPYYLARSG DATA SEQUENCE VEVVEVHPDE PLGYDPVDRL DVLLTFGGNP YLTEEDVAAR VYCLLTGRGF DATA SEQUENCE DADIAPAPEN LSGRVEIMVT RGDPDEAVEL LKEELPVFRI RRFLISGEFD DATA SEQUENCE RDELRERILE DIEPRILDPF AVRARIARAG AFSSSREAEV FIGDVLTSVG DATA SEQUENCE REVNLNDPRT VVTVDVLGPR VSVGVEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 1.737 122.134 120.400 -0.004 0.000 2.375 2 K HA 0.861 5.184 4.320 0.004 0.000 0.249 2 K C -1.512 175.088 176.600 -0.000 0.000 0.942 2 K CA -1.077 55.207 56.287 -0.005 0.000 0.806 2 K CB 3.261 35.755 32.500 -0.011 0.000 1.227 2 K HN 0.498 nan 8.250 nan 0.000 0.430 3 V N 1.515 121.432 119.914 0.004 0.000 2.540 3 V HA 0.286 4.409 4.120 0.004 0.000 0.302 3 V C -0.721 175.375 176.094 0.005 0.000 1.035 3 V CA -0.702 61.601 62.300 0.004 0.000 0.873 3 V CB 1.920 33.748 31.823 0.009 0.000 0.992 3 V HN 0.750 nan 8.190 nan 0.000 0.428 4 S N 6.844 122.545 115.700 0.002 0.000 2.438 4 S HA 0.809 5.282 4.470 0.004 0.000 0.316 4 S C -0.806 173.797 174.600 0.004 0.000 1.084 4 S CA -0.524 57.678 58.200 0.003 0.000 1.107 4 S CB 0.737 63.937 63.200 0.000 0.000 0.981 4 S HN 0.603 nan 8.310 nan 0.000 0.466 5 L N -0.124 121.104 121.223 0.008 0.000 2.582 5 L HA 0.838 5.180 4.340 0.004 0.000 0.257 5 L C 0.047 176.924 176.870 0.012 0.000 0.974 5 L CA -1.319 53.526 54.840 0.009 0.000 0.851 5 L CB -0.092 41.973 42.059 0.010 0.000 1.424 5 L HN 0.790 nan 8.230 nan 0.000 0.412 6 A N 1.155 123.982 122.820 0.011 0.000 2.511 6 A HA 0.267 4.590 4.320 0.004 0.000 0.297 6 A C 1.702 179.292 177.584 0.011 0.000 1.476 6 A CA 1.847 53.891 52.037 0.012 0.000 0.757 6 A CB -2.075 16.934 19.000 0.016 0.000 1.072 6 A HN 2.916 nan 8.150 nan 0.000 0.413 7 G N -1.864 106.941 108.800 0.008 0.000 2.179 7 G HA2 -0.176 3.786 3.960 0.004 0.000 0.260 7 G HA3 -0.176 3.786 3.960 0.004 0.000 0.260 7 G C 0.052 174.955 174.900 0.005 0.000 0.977 7 G CA 1.493 46.597 45.100 0.006 0.000 0.641 7 G HN 2.395 nan 8.290 nan 0.000 0.533 8 Q N -1.100 118.704 119.800 0.007 0.000 2.544 8 Q HA 0.716 5.058 4.340 0.004 0.000 0.291 8 Q C -0.980 175.022 176.000 0.004 0.000 1.068 8 Q CA -0.358 55.448 55.803 0.004 0.000 0.785 8 Q CB 1.849 30.590 28.738 0.005 0.000 1.481 8 Q HN 0.494 nan 8.270 nan 0.000 0.430 9 T N 0.005 114.558 114.554 -0.001 0.000 2.792 9 T HA 0.515 4.868 4.350 0.004 0.000 0.280 9 T C -0.877 173.819 174.700 -0.007 0.000 0.990 9 T CA -0.491 61.607 62.100 -0.003 0.000 0.960 9 T CB 1.151 70.015 68.868 -0.006 0.000 0.939 9 T HN 0.700 nan 8.240 nan 0.000 0.439 10 V N 3.315 123.227 119.914 -0.002 0.000 2.417 10 V HA 0.618 4.741 4.120 0.004 0.000 0.291 10 V C -0.452 175.627 176.094 -0.026 0.000 1.024 10 V CA -0.833 61.459 62.300 -0.014 0.000 0.861 10 V CB 1.596 33.429 31.823 0.017 0.000 0.985 10 V HN 0.914 nan 8.190 nan 0.000 0.436 11 D N 4.110 124.477 120.400 -0.056 0.000 2.280 11 D HA 0.307 4.949 4.640 0.004 0.000 0.243 11 D C 0.802 177.040 176.300 -0.104 0.000 1.129 11 D CA -0.065 53.897 54.000 -0.062 0.000 0.848 11 D CB 2.128 42.891 40.800 -0.061 0.000 1.107 11 D HN 0.391 nan 8.370 nan 0.000 0.471 12 V N 4.944 124.815 119.914 -0.072 0.000 2.323 12 V HA -0.213 3.910 4.120 0.004 0.000 0.244 12 V C 2.102 178.114 176.094 -0.137 0.000 1.041 12 V CA 1.426 63.673 62.300 -0.088 0.000 1.025 12 V CB -0.310 31.524 31.823 0.018 0.000 0.656 12 V HN 0.469 nan 8.190 nan 0.000 0.451 13 K N 0.589 120.936 120.400 -0.087 0.000 2.063 13 K HA -0.157 4.166 4.320 0.004 0.000 0.208 13 K C 2.036 178.565 176.600 -0.119 0.000 1.048 13 K CA 1.375 57.610 56.287 -0.087 0.000 0.928 13 K CB -0.419 32.047 32.500 -0.057 0.000 0.713 13 K HN 0.361 nan 8.250 nan 0.000 0.442 14 K N 0.053 120.380 120.400 -0.122 0.000 2.009 14 K HA -0.108 4.214 4.320 0.004 0.000 0.210 14 K C 1.915 178.408 176.600 -0.178 0.000 1.049 14 K CA 1.367 57.578 56.287 -0.126 0.000 0.929 14 K CB -0.234 32.201 32.500 -0.107 0.000 0.714 14 K HN -0.037 nan 8.250 nan 0.000 0.440 15 I N 0.982 121.392 120.570 -0.267 0.000 2.226 15 I HA -0.235 3.938 4.170 0.004 0.000 0.245 15 I C 2.107 177.990 176.117 -0.390 0.000 1.100 15 I CA 1.030 62.098 61.300 -0.387 0.000 1.374 15 I CB -0.751 36.844 38.000 -0.676 0.000 1.057 15 I HN 0.105 nan 8.210 nan 0.000 0.413 16 L N 0.507 121.503 121.223 -0.379 0.000 1.971 16 L HA -0.235 4.107 4.340 0.004 0.000 0.215 16 L C 1.932 178.695 176.870 -0.179 0.000 1.072 16 L CA 1.862 56.558 54.840 -0.241 0.000 0.758 16 L CB -1.520 40.448 42.059 -0.151 0.000 0.889 16 L HN 0.326 nan 8.230 nan 0.000 0.433 17 N N -0.591 118.017 118.700 -0.154 0.000 2.567 17 N HA -0.138 4.605 4.740 0.004 0.000 0.195 17 N C 1.360 176.808 175.510 -0.102 0.000 1.242 17 N CA 0.499 53.477 53.050 -0.119 0.000 0.884 17 N CB 0.082 38.514 38.487 -0.093 0.000 1.007 17 N HN 0.494 nan 8.380 nan 0.000 0.450 18 E N -0.713 119.415 120.200 -0.119 0.000 2.571 18 E HA 0.119 4.472 4.350 0.004 0.000 0.222 18 E C 0.005 176.557 176.600 -0.080 0.000 0.904 18 E CA -0.113 56.231 56.400 -0.095 0.000 1.157 18 E CB 0.368 30.004 29.700 -0.106 0.000 1.158 18 E HN 0.461 nan 8.360 nan 0.000 0.540 19 I N -0.427 120.090 120.570 -0.089 0.000 2.676 19 I HA 0.584 4.757 4.170 0.004 0.000 0.309 19 I C -2.422 173.680 176.117 -0.025 0.000 0.990 19 I CA -2.941 58.330 61.300 -0.049 0.000 1.168 19 I CB 0.963 38.942 38.000 -0.035 0.000 1.343 19 I HN -0.233 nan 8.210 nan 0.000 0.482 20 P HA 0.223 nan 4.420 nan 0.000 0.275 20 P C -1.088 176.238 177.300 0.044 0.000 1.227 20 P CA -0.340 62.777 63.100 0.030 0.000 0.781 20 P CB 0.551 32.276 31.700 0.041 0.000 0.906 21 K N 2.242 122.688 120.400 0.077 0.000 3.084 21 K HA 0.252 4.575 4.320 0.004 0.000 0.210 21 K C 0.843 177.576 176.600 0.221 0.000 1.137 21 K CA -0.313 56.045 56.287 0.119 0.000 1.010 21 K CB 0.663 33.164 32.500 0.002 0.000 0.806 21 K HN 0.088 nan 8.250 nan 0.000 0.460 22 R N 0.562 121.156 120.500 0.157 0.000 2.127 22 R HA 0.017 4.360 4.340 0.004 0.000 0.217 22 R C 1.374 177.758 176.300 0.139 0.000 1.074 22 R CA 1.141 57.333 56.100 0.153 0.000 0.991 22 R CB -0.009 30.367 30.300 0.127 0.000 0.895 22 R HN 0.470 nan 8.270 nan 0.000 0.450 23 T N -4.504 110.115 114.554 0.108 0.000 2.669 23 T HA 0.456 4.808 4.350 0.004 0.000 0.283 23 T C -0.338 174.392 174.700 0.050 0.000 1.019 23 T CA -0.921 61.219 62.100 0.066 0.000 1.039 23 T CB 0.728 69.653 68.868 0.095 0.000 1.374 23 T HN -0.268 nan 8.240 nan 0.000 0.523 24 V N 1.975 121.904 119.914 0.025 0.000 2.599 24 V HA 0.396 4.519 4.120 0.004 0.000 0.300 24 V C 0.317 176.441 176.094 0.051 0.000 1.034 24 V CA 0.280 62.600 62.300 0.033 0.000 1.115 24 V CB 0.344 32.184 31.823 0.027 0.000 0.934 24 V HN 1.065 nan 8.190 nan 0.000 0.485 25 T N 3.925 118.515 114.554 0.060 0.000 2.893 25 T HA 0.731 5.084 4.350 0.004 0.000 0.293 25 T C -0.318 174.430 174.700 0.080 0.000 1.027 25 T CA -0.347 61.795 62.100 0.070 0.000 0.988 25 T CB 1.834 70.747 68.868 0.076 0.000 1.043 25 T HN 0.936 nan 8.240 nan 0.000 0.461 26 A N 1.808 124.670 122.820 0.070 0.000 2.330 26 A HA 0.890 5.212 4.320 0.004 0.000 0.313 26 A C -0.386 177.234 177.584 0.060 0.000 1.124 26 A CA -0.832 51.247 52.037 0.070 0.000 0.774 26 A CB 0.901 19.928 19.000 0.045 0.000 1.198 26 A HN 1.099 nan 8.150 nan 0.000 0.465 27 A N 1.984 124.865 122.820 0.103 0.000 2.342 27 A HA 0.682 5.005 4.320 0.004 0.000 0.323 27 A C -0.934 176.673 177.584 0.037 0.000 1.125 27 A CA -0.480 51.586 52.037 0.048 0.000 0.785 27 A CB 0.901 19.934 19.000 0.055 0.000 1.221 27 A HN 1.318 nan 8.150 nan 0.000 0.463 28 L N 2.646 123.849 121.223 -0.034 0.000 2.289 28 L HA 0.666 5.009 4.340 0.004 0.000 0.285 28 L C -1.223 175.638 176.870 -0.016 0.000 1.049 28 L CA -0.263 54.561 54.840 -0.027 0.000 0.804 28 L CB 0.962 42.972 42.059 -0.082 0.000 1.195 28 L HN 0.562 nan 8.230 nan 0.000 0.428 29 L N 4.853 126.081 121.223 0.009 0.000 2.346 29 L HA 0.625 4.967 4.340 0.004 0.000 0.274 29 L C -0.434 176.439 176.870 0.005 0.000 1.007 29 L CA -0.172 54.670 54.840 0.003 0.000 0.818 29 L CB 1.725 43.794 42.059 0.017 0.000 1.284 29 L HN 0.687 nan 8.230 nan 0.000 0.424 30 E N 1.269 121.469 120.200 -0.002 0.000 2.290 30 E HA 0.489 4.842 4.350 0.004 0.000 0.274 30 E C 0.407 177.005 176.600 -0.003 0.000 0.889 30 E CA -0.148 56.253 56.400 0.002 0.000 0.760 30 E CB 1.494 31.197 29.700 0.005 0.000 1.206 30 E HN 0.748 nan 8.360 nan 0.000 0.419 31 G N 2.745 111.544 108.800 -0.001 0.000 2.258 31 G HA2 -0.278 3.684 3.960 0.004 0.000 0.274 31 G HA3 -0.278 3.684 3.960 0.004 0.000 0.274 31 G C 0.938 175.832 174.900 -0.010 0.000 1.021 31 G CA 0.816 45.913 45.100 -0.005 0.000 0.798 31 G HN 1.626 nan 8.290 nan 0.000 0.507 32 G N -1.816 106.977 108.800 -0.011 0.000 2.179 32 G HA2 -0.171 3.791 3.960 0.004 0.000 0.260 32 G HA3 -0.171 3.791 3.960 0.004 0.000 0.260 32 G C 0.151 175.030 174.900 -0.034 0.000 0.977 32 G CA 1.258 46.346 45.100 -0.020 0.000 0.641 32 G HN 1.148 nan 8.290 nan 0.000 0.533 33 E N -0.371 119.811 120.200 -0.030 0.000 2.235 33 E HA 0.708 5.061 4.350 0.004 0.000 0.265 33 E C 0.537 177.114 176.600 -0.038 0.000 0.940 33 E CA -0.909 55.468 56.400 -0.038 0.000 0.819 33 E CB 0.873 30.555 29.700 -0.030 0.000 1.206 33 E HN 0.254 nan 8.360 nan 0.000 0.409 34 I N 3.424 123.965 120.570 -0.049 0.000 2.379 34 I HA 0.040 4.213 4.170 0.004 0.000 0.290 34 I C 1.075 177.170 176.117 -0.036 0.000 1.063 34 I CA -0.137 61.135 61.300 -0.048 0.000 1.351 34 I CB 0.602 38.566 38.000 -0.061 0.000 1.410 34 I HN 0.408 nan 8.210 nan 0.000 0.505 35 V N 3.101 122.994 119.914 -0.034 0.000 3.643 35 V HA 0.619 4.741 4.120 0.004 0.000 0.280 35 V C 0.550 176.617 176.094 -0.045 0.000 1.351 35 V CA 0.307 62.593 62.300 -0.023 0.000 1.073 35 V CB 0.072 31.893 31.823 -0.004 0.000 0.863 35 V HN 0.722 nan 8.190 nan 0.000 0.436 36 A N -0.439 122.317 122.820 -0.107 0.000 2.612 36 A HA 0.847 5.169 4.320 0.004 0.000 0.293 36 A C -1.279 176.185 177.584 -0.200 0.000 1.075 36 A CA -0.328 51.572 52.037 -0.228 0.000 0.680 36 A CB 2.093 20.736 19.000 -0.596 0.000 1.279 36 A HN 0.680 nan 8.150 nan 0.000 0.411 37 V N 1.053 120.859 119.914 -0.180 0.000 2.851 37 V HA 0.683 4.805 4.120 0.004 0.000 0.307 37 V C -1.046 175.023 176.094 -0.042 0.000 1.129 37 V CA -0.728 61.523 62.300 -0.083 0.000 0.932 37 V CB 1.983 33.791 31.823 -0.026 0.000 1.024 37 V HN 0.911 nan 8.190 nan 0.000 0.426 38 E N 2.016 122.214 120.200 -0.003 0.000 2.317 38 E HA 0.575 4.928 4.350 0.004 0.000 0.270 38 E C -1.230 175.401 176.600 0.052 0.000 0.885 38 E CA -0.693 55.736 56.400 0.048 0.000 0.760 38 E CB 3.132 32.880 29.700 0.080 0.000 1.227 38 E HN 0.770 nan 8.360 nan 0.000 0.434 39 E N 0.518 120.752 120.200 0.057 0.000 2.195 39 E HA 0.593 4.945 4.350 0.004 0.000 0.271 39 E C -0.711 175.921 176.600 0.052 0.000 0.923 39 E CA -1.034 55.400 56.400 0.056 0.000 0.790 39 E CB 2.059 31.794 29.700 0.058 0.000 1.155 39 E HN 0.502 nan 8.360 nan 0.000 0.402 40 A N 2.782 125.630 122.820 0.046 0.000 2.511 40 A HA 0.160 4.482 4.320 0.004 0.000 0.242 40 A C -0.228 177.369 177.584 0.023 0.000 1.069 40 A CA 0.043 52.093 52.037 0.021 0.000 0.763 40 A CB -0.007 18.989 19.000 -0.006 0.000 1.001 40 A HN 0.709 nan 8.150 nan 0.000 0.498 41 D N 0.898 121.301 120.400 0.005 0.000 3.600 41 D HA 0.169 4.811 4.640 0.004 0.000 0.192 41 D C 0.280 176.565 176.300 -0.026 0.000 1.100 41 D CA 0.149 54.153 54.000 0.008 0.000 1.334 41 D CB -0.288 40.522 40.800 0.016 0.000 0.959 41 D HN 0.270 nan 8.370 nan 0.000 0.221 42 D N -0.127 120.259 120.400 -0.023 0.000 2.224 42 D HA 0.005 4.647 4.640 0.004 0.000 0.205 42 D C 0.038 176.297 176.300 -0.068 0.000 0.965 42 D CA 0.773 54.747 54.000 -0.042 0.000 0.852 42 D CB 0.117 40.903 40.800 -0.024 0.000 0.947 42 D HN 0.344 nan 8.370 nan 0.000 0.494 43 E N 0.133 120.309 120.200 -0.039 0.000 2.313 43 E HA 0.082 4.435 4.350 0.004 0.000 0.272 43 E C -0.010 176.572 176.600 -0.030 0.000 1.038 43 E CA -0.417 55.977 56.400 -0.010 0.000 0.863 43 E CB 0.914 30.629 29.700 0.025 0.000 1.060 43 E HN 0.194 nan 8.360 nan 0.000 0.402 44 H N 1.221 120.296 119.070 0.009 0.000 2.707 44 H HA 0.029 4.588 4.556 0.005 0.000 0.359 44 H C 0.803 176.144 175.328 0.020 0.000 1.113 44 H CA 0.313 56.369 56.048 0.014 0.000 1.422 44 H CB 1.626 31.393 29.762 0.007 0.000 1.443 44 H HN 0.741 nan 8.280 nan 0.000 0.591 45 A N 3.776 126.677 122.820 0.136 0.000 1.873 45 A HA -0.255 4.068 4.320 0.004 0.000 0.218 45 A C 2.137 179.774 177.584 0.089 0.000 1.193 45 A CA 1.993 54.085 52.037 0.092 0.000 0.629 45 A CB -0.421 18.624 19.000 0.074 0.000 0.826 45 A HN 0.775 nan 8.150 nan 0.000 0.447 46 E N -0.671 119.579 120.200 0.083 0.000 2.130 46 E HA -0.220 4.133 4.350 0.004 0.000 0.196 46 E C 2.107 178.743 176.600 0.060 0.000 0.998 46 E CA 1.611 58.042 56.400 0.052 0.000 0.806 46 E CB -0.256 29.452 29.700 0.014 0.000 0.738 46 E HN 0.692 nan 8.360 nan 0.000 0.459 47 R N 1.048 121.595 120.500 0.079 0.000 2.073 47 R HA -0.062 4.281 4.340 0.004 0.000 0.229 47 R C 1.819 178.164 176.300 0.074 0.000 1.120 47 R CA 1.357 57.498 56.100 0.068 0.000 0.967 47 R CB 0.086 30.432 30.300 0.077 0.000 0.862 47 R HN 0.019 nan 8.270 nan 0.000 0.436 48 K N 0.237 120.689 120.400 0.087 0.000 2.026 48 K HA -0.168 4.155 4.320 0.004 0.000 0.208 48 K C 2.038 178.724 176.600 0.145 0.000 1.048 48 K CA 1.415 57.760 56.287 0.096 0.000 0.929 48 K CB -0.295 32.261 32.500 0.094 0.000 0.713 48 K HN 0.091 nan 8.250 nan 0.000 0.439 49 L N 0.985 122.291 121.223 0.138 0.000 2.012 49 L HA -0.198 4.145 4.340 0.004 0.000 0.210 49 L C 2.100 179.078 176.870 0.180 0.000 1.073 49 L CA 1.527 56.464 54.840 0.162 0.000 0.748 49 L CB -0.336 41.756 42.059 0.055 0.000 0.891 49 L HN -0.056 nan 8.230 nan 0.000 0.431 50 V N 0.051 120.030 119.914 0.109 0.000 2.427 50 V HA -0.233 3.890 4.120 0.004 0.000 0.248 50 V C 2.640 178.781 176.094 0.079 0.000 1.051 50 V CA 1.992 64.344 62.300 0.086 0.000 1.048 50 V CB -0.635 31.221 31.823 0.056 0.000 0.666 50 V HN 0.657 nan 8.190 nan 0.000 0.456 51 R N -0.163 120.378 120.500 0.069 0.000 2.254 51 R HA 0.079 4.421 4.340 0.004 0.000 0.195 51 R C 2.034 178.334 176.300 0.001 0.000 0.957 51 R CA 0.805 56.925 56.100 0.034 0.000 1.024 51 R CB -0.204 30.110 30.300 0.024 0.000 0.952 51 R HN 0.252 nan 8.270 nan 0.000 0.484 52 R N -0.190 120.311 120.500 0.001 0.000 2.312 52 R HA 0.253 4.596 4.340 0.004 0.000 0.205 52 R C -0.254 175.719 176.300 -0.546 0.000 0.904 52 R CA 0.269 56.240 56.100 -0.214 0.000 1.052 52 R CB 0.384 30.565 30.300 -0.199 0.000 1.014 52 R HN 0.337 nan 8.270 nan 0.000 0.503 53 H N -1.800 117.281 119.070 0.018 0.000 2.977 53 H HA 0.144 4.702 4.556 0.004 0.000 0.350 53 H C -1.340 173.999 175.328 0.018 0.000 1.238 53 H CA -1.090 54.969 56.048 0.018 0.000 1.124 53 H CB 1.745 31.519 29.762 0.020 0.000 1.866 53 H HN -0.147 nan 8.280 nan 0.000 0.550 54 D N 1.653 122.138 120.400 0.142 0.000 2.359 54 D HA 0.153 4.796 4.640 0.004 0.000 0.230 54 D C 0.918 177.266 176.300 0.079 0.000 1.118 54 D CA -0.457 53.594 54.000 0.085 0.000 0.844 54 D CB 1.110 41.944 40.800 0.056 0.000 1.059 54 D HN 0.362 nan 8.370 nan 0.000 0.493 55 V N 1.314 121.268 119.914 0.068 0.000 3.647 55 V HA 0.248 4.371 4.120 0.004 0.000 0.279 55 V C 0.778 176.896 176.094 0.040 0.000 1.314 55 V CA -0.366 61.966 62.300 0.052 0.000 1.125 55 V CB -0.849 31.005 31.823 0.051 0.000 0.907 55 V HN 0.518 nan 8.190 nan 0.000 0.434 56 E N 1.492 121.715 120.200 0.038 0.000 2.351 56 E HA 0.385 4.738 4.350 0.004 0.000 0.266 56 E C 1.323 177.939 176.600 0.027 0.000 1.031 56 E CA 0.867 57.285 56.400 0.031 0.000 0.911 56 E CB 0.112 29.829 29.700 0.028 0.000 0.986 56 E HN 0.723 nan 8.360 nan 0.000 0.446 57 G N 3.856 112.670 108.800 0.025 0.000 2.176 57 G HA2 -0.282 3.681 3.960 0.004 0.000 0.253 57 G HA3 -0.282 3.681 3.960 0.004 0.000 0.253 57 G C 0.144 175.057 174.900 0.021 0.000 0.979 57 G CA 0.512 45.624 45.100 0.021 0.000 0.641 57 G HN 0.532 nan 8.290 nan 0.000 0.530 58 K N -0.924 119.491 120.400 0.025 0.000 2.416 58 K HA 0.790 5.112 4.320 0.004 0.000 0.244 58 K C -0.198 176.420 176.600 0.030 0.000 1.044 58 K CA -0.804 55.498 56.287 0.025 0.000 0.972 58 K CB 1.937 34.453 32.500 0.025 0.000 1.286 58 K HN 0.039 nan 8.250 nan 0.000 0.500 59 V N 1.404 121.339 119.914 0.034 0.000 2.555 59 V HA 0.355 4.478 4.120 0.004 0.000 0.302 59 V C -0.858 175.272 176.094 0.059 0.000 1.038 59 V CA -0.835 61.493 62.300 0.046 0.000 0.887 59 V CB 1.882 33.734 31.823 0.049 0.000 0.991 59 V HN 0.366 nan 8.190 nan 0.000 0.434 60 V N 4.650 124.605 119.914 0.069 0.000 2.555 60 V HA 0.490 4.613 4.120 0.004 0.000 0.302 60 V C -0.815 175.354 176.094 0.124 0.000 1.038 60 V CA -0.623 61.726 62.300 0.082 0.000 0.887 60 V CB 1.759 33.611 31.823 0.049 0.000 0.991 60 V HN 0.712 nan 8.190 nan 0.000 0.434 61 F N 5.144 125.097 119.950 0.005 0.000 2.426 61 F HA 0.773 5.302 4.527 0.004 0.000 0.348 61 F C -0.466 175.344 175.800 0.017 0.000 1.124 61 F CA -0.345 57.660 58.000 0.010 0.000 1.008 61 F CB 1.449 40.441 39.000 -0.014 0.000 1.139 61 F HN 0.280 nan 8.300 nan 0.000 0.452 62 V N 4.701 124.375 119.914 -0.400 0.000 2.823 62 V HA 0.258 4.381 4.120 0.004 0.000 0.312 62 V C 0.470 176.382 176.094 -0.304 0.000 1.072 62 V CA -0.657 61.527 62.300 -0.194 0.000 0.937 62 V CB 1.685 33.443 31.823 -0.109 0.000 1.013 62 V HN 0.778 nan 8.190 nan 0.000 0.430 63 T N 1.351 115.861 114.554 -0.073 0.000 3.129 63 T HA 0.506 4.859 4.350 0.004 0.000 0.251 63 T C 0.256 174.936 174.700 -0.034 0.000 1.117 63 T CA 0.879 62.965 62.100 -0.023 0.000 1.034 63 T CB -0.322 68.587 68.868 0.068 0.000 0.968 63 T HN 1.004 nan 8.240 nan 0.000 0.526 64 A N 0.373 123.164 122.820 -0.049 0.000 2.583 64 A HA 0.748 5.071 4.320 0.004 0.000 0.289 64 A C -0.938 176.594 177.584 -0.087 0.000 1.151 64 A CA -1.010 51.004 52.037 -0.038 0.000 0.695 64 A CB 0.955 19.944 19.000 -0.019 0.000 1.290 64 A HN 0.366 nan 8.150 nan 0.000 0.419 65 R N 0.783 121.211 120.500 -0.121 0.000 2.404 65 R HA 0.326 4.668 4.340 0.004 0.000 0.315 65 R C -2.461 173.677 176.300 -0.270 0.000 1.032 65 R CA -1.152 54.753 56.100 -0.325 0.000 0.992 65 R CB -0.075 30.079 30.300 -0.243 0.000 0.959 65 R HN 0.368 nan 8.270 nan 0.000 0.428 66 P HA -0.078 nan 4.420 nan 0.000 0.265 66 P C 0.179 177.353 177.300 -0.211 0.000 1.193 66 P CA -0.370 62.590 63.100 -0.233 0.000 0.765 66 P CB 0.331 31.881 31.700 -0.249 0.000 0.823 67 C N 3.255 122.446 119.300 -0.183 0.000 2.705 67 C HA 0.192 4.655 4.460 0.004 0.000 0.365 67 C C 2.046 176.919 174.990 -0.195 0.000 1.353 67 C CA -0.388 58.529 59.018 -0.167 0.000 2.339 67 C CB -1.139 26.485 27.740 -0.193 0.000 2.576 67 C HN 0.605 nan 8.230 nan 0.000 0.716 68 L N -0.004 121.097 121.223 -0.204 0.000 2.017 68 L HA -0.084 4.259 4.340 0.004 0.000 0.208 68 L C 2.634 179.254 176.870 -0.416 0.000 1.073 68 L CA 1.883 56.523 54.840 -0.333 0.000 0.745 68 L CB -0.583 41.246 42.059 -0.384 0.000 0.894 68 L HN 0.856 nan 8.230 nan 0.000 0.432 69 Y N -1.207 118.941 120.300 -0.253 0.000 2.165 69 Y HA -0.330 4.222 4.550 0.004 0.000 0.286 69 Y C 2.752 178.517 175.900 -0.225 0.000 1.155 69 Y CA 1.594 59.556 58.100 -0.229 0.000 1.164 69 Y CB -0.991 37.361 38.460 -0.180 0.000 0.978 69 Y HN 0.269 nan 8.280 nan 0.000 0.513 70 C N -0.818 118.428 119.300 -0.090 0.000 2.446 70 C HA -0.121 4.342 4.460 0.004 0.000 0.277 70 C C 3.027 177.951 174.990 -0.110 0.000 1.275 70 C CA 0.833 59.790 59.018 -0.102 0.000 1.727 70 C CB -1.496 26.159 27.740 -0.141 0.000 2.010 70 C HN 0.638 nan 8.230 nan 0.000 0.486 71 A N 0.554 123.275 122.820 -0.165 0.000 1.917 71 A HA -0.266 4.057 4.320 0.004 0.000 0.219 71 A C 2.281 179.800 177.584 -0.108 0.000 1.182 71 A CA 2.005 53.969 52.037 -0.121 0.000 0.633 71 A CB -0.706 18.221 19.000 -0.121 0.000 0.819 71 A HN 0.661 nan 8.150 nan 0.000 0.448 72 R N -0.291 120.018 120.500 -0.319 0.000 2.091 72 R HA -0.173 4.170 4.340 0.004 0.000 0.238 72 R C 2.050 178.329 176.300 -0.035 0.000 1.136 72 R CA 1.874 57.830 56.100 -0.240 0.000 0.959 72 R CB -0.273 29.813 30.300 -0.356 0.000 0.856 72 R HN 0.710 nan 8.270 nan 0.000 0.437 73 E N 0.192 120.370 120.200 -0.035 0.000 2.107 73 E HA -0.153 4.200 4.350 0.004 0.000 0.191 73 E C 2.117 178.730 176.600 0.021 0.000 0.982 73 E CA 1.034 57.438 56.400 0.007 0.000 0.809 73 E CB -0.006 29.701 29.700 0.011 0.000 0.756 73 E HN 0.352 nan 8.360 nan 0.000 0.459 74 L N 0.517 121.748 121.223 0.015 0.000 2.046 74 L HA -0.183 4.159 4.340 0.004 0.000 0.208 74 L C 2.579 179.476 176.870 0.046 0.000 1.077 74 L CA 1.120 55.977 54.840 0.028 0.000 0.747 74 L CB -0.431 41.637 42.059 0.015 0.000 0.896 74 L HN 0.141 nan 8.230 nan 0.000 0.432 75 A N -0.250 122.613 122.820 0.071 0.000 1.898 75 A HA -0.207 4.116 4.320 0.004 0.000 0.216 75 A C 2.161 179.789 177.584 0.074 0.000 1.181 75 A CA 1.533 53.625 52.037 0.091 0.000 0.620 75 A CB -0.430 18.676 19.000 0.176 0.000 0.819 75 A HN 0.391 nan 8.150 nan 0.000 0.442 76 E N -0.372 119.873 120.200 0.075 0.000 2.153 76 E HA -0.064 4.289 4.350 0.004 0.000 0.194 76 E C 2.036 178.661 176.600 0.043 0.000 0.988 76 E CA 0.878 57.313 56.400 0.057 0.000 0.811 76 E CB -0.203 29.529 29.700 0.053 0.000 0.746 76 E HN 0.612 nan 8.360 nan 0.000 0.466 77 A N -0.120 122.725 122.820 0.041 0.000 2.167 77 A HA 0.159 4.482 4.320 0.004 0.000 0.214 77 A C 1.658 179.263 177.584 0.035 0.000 1.151 77 A CA 0.968 53.028 52.037 0.037 0.000 0.735 77 A CB -0.261 18.762 19.000 0.038 0.000 0.802 77 A HN 0.339 nan 8.150 nan 0.000 0.467 78 G N -1.282 107.540 108.800 0.036 0.000 2.140 78 G HA2 -0.139 3.823 3.960 0.004 0.000 0.211 78 G HA3 -0.139 3.823 3.960 0.004 0.000 0.211 78 G C 0.080 174.998 174.900 0.031 0.000 1.013 78 G CA -0.071 45.048 45.100 0.031 0.000 0.705 78 G HN 0.722 nan 8.290 nan 0.000 0.508 79 V N 0.022 119.956 119.914 0.034 0.000 2.872 79 V HA 0.398 4.520 4.120 0.004 0.000 0.307 79 V C 1.657 177.769 176.094 0.030 0.000 1.072 79 V CA 1.310 63.630 62.300 0.033 0.000 1.148 79 V CB 1.399 33.243 31.823 0.035 0.000 0.954 79 V HN 1.057 nan 8.190 nan 0.000 0.490 80 A N 2.934 125.771 122.820 0.028 0.000 2.140 80 A HA 0.635 4.957 4.320 0.004 0.000 0.209 80 A C 0.910 178.510 177.584 0.026 0.000 1.181 80 A CA 0.726 52.777 52.037 0.024 0.000 0.824 80 A CB 0.243 19.255 19.000 0.020 0.000 0.879 80 A HN 1.138 nan 8.150 nan 0.000 0.480 81 G N -1.309 107.510 108.800 0.032 0.000 2.742 81 G HA2 0.517 4.480 3.960 0.004 0.000 0.296 81 G HA3 0.517 4.480 3.960 0.004 0.000 0.296 81 G C -1.803 173.126 174.900 0.047 0.000 1.436 81 G CA -0.301 44.821 45.100 0.036 0.000 0.928 81 G HN 0.408 nan 8.290 nan 0.000 0.520 82 V N 0.751 120.699 119.914 0.058 0.000 2.623 82 V HA 0.595 4.717 4.120 0.004 0.000 0.304 82 V C -0.499 175.639 176.094 0.073 0.000 1.054 82 V CA -0.724 61.622 62.300 0.078 0.000 0.882 82 V CB 1.807 33.685 31.823 0.092 0.000 1.002 82 V HN 0.689 nan 8.190 nan 0.000 0.424 83 V N 5.916 125.833 119.914 0.005 0.000 2.448 83 V HA 0.670 4.793 4.120 0.004 0.000 0.295 83 V C -0.905 174.942 176.094 -0.411 0.000 1.025 83 V CA -0.642 61.559 62.300 -0.165 0.000 0.859 83 V CB 1.452 33.291 31.823 0.025 0.000 0.988 83 V HN 0.906 nan 8.190 nan 0.000 0.431 84 Y N 2.521 122.554 120.300 -0.446 0.000 2.562 84 Y HA 0.787 5.339 4.550 0.004 0.000 0.345 84 Y C -0.851 174.794 175.900 -0.426 0.000 1.045 84 Y CA -1.571 56.203 58.100 -0.543 0.000 1.028 84 Y CB 1.169 39.426 38.460 -0.339 0.000 1.297 84 Y HN 0.401 nan 8.280 nan 0.000 0.463 85 L N 2.281 123.354 121.223 -0.250 0.000 2.439 85 L HA 0.391 4.734 4.340 0.004 0.000 0.269 85 L C 1.044 177.867 176.870 -0.078 0.000 1.179 85 L CA -0.286 54.441 54.840 -0.188 0.000 0.828 85 L CB 0.842 42.835 42.059 -0.111 0.000 1.106 85 L HN 1.104 nan 8.230 nan 0.000 0.467 86 G N 3.497 112.143 108.800 -0.257 0.000 3.343 86 G HA2 0.341 4.304 3.960 0.004 0.000 0.264 86 G HA3 0.341 4.304 3.960 0.004 0.000 0.264 86 G C 0.020 174.913 174.900 -0.011 0.000 0.884 86 G CA -0.391 44.632 45.100 -0.129 0.000 1.916 86 G HN 0.593 nan 8.290 nan 0.000 0.618 87 R N 0.351 120.860 120.500 0.015 0.000 2.673 87 R HA 0.771 5.114 4.340 0.004 0.000 0.281 87 R C 0.076 176.389 176.300 0.021 0.000 0.991 87 R CA -0.312 55.804 56.100 0.027 0.000 0.896 87 R CB 2.317 32.626 30.300 0.015 0.000 1.201 87 R HN 0.640 nan 8.270 nan 0.000 0.457 88 G N 1.176 109.994 108.800 0.030 0.000 2.619 88 G HA2 -0.159 3.803 3.960 0.004 0.000 0.686 88 G HA3 -0.159 3.803 3.960 0.004 0.000 0.686 88 G C -0.123 174.797 174.900 0.033 0.000 1.256 88 G CA -0.926 44.188 45.100 0.023 0.000 0.826 88 G HN 0.458 nan 8.290 nan 0.000 0.619 89 R N 0.288 120.808 120.500 0.034 0.000 2.299 89 R HA 0.124 4.467 4.340 0.004 0.000 0.197 89 R C 1.802 178.126 176.300 0.041 0.000 0.971 89 R CA 0.734 56.860 56.100 0.044 0.000 1.030 89 R CB -0.474 29.851 30.300 0.042 0.000 0.932 89 R HN 1.067 nan 8.270 nan 0.000 0.477 90 G N 0.687 109.493 108.800 0.009 0.000 2.414 90 G HA2 0.090 4.053 3.960 0.004 0.000 0.236 90 G HA3 0.090 4.053 3.960 0.004 0.000 0.236 90 G C 0.653 175.550 174.900 -0.005 0.000 1.293 90 G CA -0.371 44.712 45.100 -0.029 0.000 0.869 90 G HN 0.213 nan 8.290 nan 0.000 0.556 91 L N 2.563 123.793 121.223 0.012 0.000 2.693 91 L HA 0.177 4.520 4.340 0.004 0.000 0.235 91 L C 2.553 179.445 176.870 0.036 0.000 1.127 91 L CA 0.344 55.276 54.840 0.154 0.000 0.914 91 L CB 0.389 42.539 42.059 0.152 0.000 1.193 91 L HN 0.733 nan 8.230 nan 0.000 0.502 92 G N 1.446 110.162 108.800 -0.140 0.000 2.448 92 G HA2 -0.137 3.826 3.960 0.004 0.000 0.219 92 G HA3 -0.137 3.826 3.960 0.004 0.000 0.219 92 G C -0.835 173.942 174.900 -0.205 0.000 1.127 92 G CA 0.441 45.445 45.100 -0.159 0.000 0.766 92 G HN 0.287 nan 8.290 nan 0.000 0.552 93 P HA -0.122 nan 4.420 nan 0.000 0.216 93 P C 0.935 178.013 177.300 -0.371 0.000 1.150 93 P CA 0.937 63.703 63.100 -0.557 0.000 0.837 93 P CB -0.088 31.061 31.700 -0.917 0.000 0.786 94 Y N -3.120 117.190 120.300 0.016 0.000 2.337 94 Y HA -0.061 4.492 4.550 0.004 0.000 0.293 94 Y C 2.497 178.422 175.900 0.041 0.000 1.123 94 Y CA 0.521 58.638 58.100 0.029 0.000 1.201 94 Y CB -1.455 37.019 38.460 0.022 0.000 1.011 94 Y HN -0.010 nan 8.280 nan 0.000 0.545 95 Y N 0.142 120.466 120.300 0.041 0.000 2.263 95 Y HA -0.115 4.437 4.550 0.004 0.000 0.292 95 Y C 1.894 177.781 175.900 -0.022 0.000 1.130 95 Y CA 1.175 59.276 58.100 0.001 0.000 1.179 95 Y CB -0.309 38.129 38.460 -0.037 0.000 0.998 95 Y HN 0.021 nan 8.280 nan 0.000 0.532 96 L N -0.215 121.083 121.223 0.126 0.000 2.056 96 L HA -0.188 4.154 4.340 0.004 0.000 0.207 96 L C 2.762 179.619 176.870 -0.022 0.000 1.078 96 L CA 1.146 56.018 54.840 0.053 0.000 0.749 96 L CB -0.844 41.232 42.059 0.030 0.000 0.901 96 L HN 0.327 nan 8.230 nan 0.000 0.433 97 A N 0.033 122.845 122.820 -0.013 0.000 2.019 97 A HA -0.166 4.157 4.320 0.004 0.000 0.219 97 A C 2.168 179.727 177.584 -0.040 0.000 1.164 97 A CA 1.298 53.332 52.037 -0.005 0.000 0.644 97 A CB -0.396 18.625 19.000 0.034 0.000 0.805 97 A HN 0.355 nan 8.150 nan 0.000 0.449 98 R N -0.334 120.108 120.500 -0.096 0.000 2.334 98 R HA 0.189 4.532 4.340 0.004 0.000 0.220 98 R C 0.324 176.497 176.300 -0.212 0.000 0.917 98 R CA 0.535 56.549 56.100 -0.142 0.000 1.073 98 R CB 0.264 30.465 30.300 -0.164 0.000 1.056 98 R HN 0.355 nan 8.270 nan 0.000 0.506 99 S N -0.724 114.858 115.700 -0.196 0.000 2.754 99 S HA 0.246 4.719 4.470 0.004 0.000 0.247 99 S C 0.888 175.443 174.600 -0.074 0.000 1.031 99 S CA 0.148 58.241 58.200 -0.178 0.000 1.014 99 S CB 1.623 64.690 63.200 -0.221 0.000 0.918 99 S HN 0.529 nan 8.310 nan 0.000 0.519 100 G N 1.102 109.870 108.800 -0.054 0.000 2.176 100 G HA2 -0.249 3.714 3.960 0.004 0.000 0.253 100 G HA3 -0.249 3.714 3.960 0.004 0.000 0.253 100 G C 0.067 174.962 174.900 -0.009 0.000 0.979 100 G CA 0.027 45.111 45.100 -0.025 0.000 0.641 100 G HN 0.464 nan 8.290 nan 0.000 0.530 101 V N 1.612 121.522 119.914 -0.006 0.000 2.465 101 V HA 0.368 4.491 4.120 0.004 0.000 0.279 101 V C 0.656 176.759 176.094 0.016 0.000 1.045 101 V CA -0.640 61.667 62.300 0.012 0.000 0.938 101 V CB 1.584 33.421 31.823 0.024 0.000 0.986 101 V HN 0.375 nan 8.190 nan 0.000 0.467 102 E N 3.403 123.614 120.200 0.019 0.000 2.316 102 E HA 0.428 4.781 4.350 0.004 0.000 0.275 102 E C -0.674 175.945 176.600 0.032 0.000 1.029 102 E CA -0.161 56.251 56.400 0.020 0.000 0.871 102 E CB 1.542 31.251 29.700 0.014 0.000 1.022 102 E HN 0.592 nan 8.360 nan 0.000 0.418 103 V N -0.173 119.762 119.914 0.035 0.000 2.841 103 V HA 0.708 4.831 4.120 0.004 0.000 0.310 103 V C -0.592 175.496 176.094 -0.010 0.000 1.090 103 V CA -0.938 61.403 62.300 0.069 0.000 0.930 103 V CB 1.909 33.826 31.823 0.157 0.000 1.014 103 V HN 0.348 nan 8.190 nan 0.000 0.425 104 V N 2.119 121.936 119.914 -0.161 0.000 2.851 104 V HA 0.571 4.693 4.120 0.004 0.000 0.307 104 V C -0.666 174.973 176.094 -0.757 0.000 1.129 104 V CA -0.443 61.681 62.300 -0.294 0.000 0.932 104 V CB 1.895 33.615 31.823 -0.172 0.000 1.024 104 V HN 1.110 nan 8.190 nan 0.000 0.426 105 E N 2.901 122.708 120.200 -0.655 0.000 2.129 105 E HA 0.657 5.009 4.350 0.004 0.000 0.268 105 E C -0.917 175.483 176.600 -0.332 0.000 0.900 105 E CA -0.535 55.387 56.400 -0.796 0.000 0.755 105 E CB 1.916 31.372 29.700 -0.406 0.000 1.117 105 E HN 0.712 nan 8.360 nan 0.000 0.410 106 V N 1.941 121.646 119.914 -0.349 0.000 2.732 106 V HA 0.516 4.639 4.120 0.004 0.000 0.310 106 V C -0.457 175.497 176.094 -0.234 0.000 1.053 106 V CA -0.645 61.571 62.300 -0.139 0.000 0.957 106 V CB 1.724 33.510 31.823 -0.061 0.000 1.018 106 V HN 0.711 nan 8.190 nan 0.000 0.452 107 H N 2.330 121.387 119.070 -0.022 0.000 2.716 107 H HA 0.420 4.978 4.556 0.004 0.000 0.260 107 H C -2.550 172.784 175.328 0.009 0.000 1.280 107 H CA -1.196 54.853 56.048 0.002 0.000 1.506 107 H CB 1.456 31.222 29.762 0.005 0.000 1.514 107 H HN 0.657 nan 8.280 nan 0.000 0.502 108 P HA -0.020 nan 4.420 nan 0.000 0.268 108 P C 0.758 178.097 177.300 0.065 0.000 1.204 108 P CA -0.250 62.886 63.100 0.061 0.000 0.768 108 P CB 1.024 32.746 31.700 0.036 0.000 0.842 109 D N 0.733 121.162 120.400 0.048 0.000 2.319 109 D HA -0.015 4.628 4.640 0.004 0.000 0.230 109 D C -0.137 176.181 176.300 0.030 0.000 1.094 109 D CA 0.271 54.295 54.000 0.040 0.000 0.856 109 D CB 0.191 41.008 40.800 0.028 0.000 0.915 109 D HN 0.450 nan 8.370 nan 0.000 0.517 110 E N 0.883 121.099 120.200 0.027 0.000 2.299 110 E HA 0.399 4.752 4.350 0.004 0.000 0.265 110 E C -2.426 174.189 176.600 0.026 0.000 0.911 110 E CA -2.213 54.199 56.400 0.020 0.000 0.789 110 E CB 1.782 31.486 29.700 0.007 0.000 1.246 110 E HN 0.009 nan 8.360 nan 0.000 0.427 111 P HA 0.011 nan 4.420 nan 0.000 0.267 111 P C 0.495 177.801 177.300 0.011 0.000 1.200 111 P CA 0.189 63.317 63.100 0.047 0.000 0.772 111 P CB 0.814 32.548 31.700 0.057 0.000 0.855 112 L N 0.795 122.009 121.223 -0.015 0.000 2.275 112 L HA 0.029 4.371 4.340 0.004 0.000 0.215 112 L C 1.352 178.116 176.870 -0.176 0.000 1.119 112 L CA 1.059 55.811 54.840 -0.148 0.000 0.790 112 L CB -1.073 40.772 42.059 -0.357 0.000 0.919 112 L HN 0.802 nan 8.230 nan 0.000 0.443 113 G N -0.154 108.596 108.800 -0.083 0.000 2.473 113 G HA2 -0.282 3.680 3.960 0.004 0.000 0.289 113 G HA3 -0.282 3.680 3.960 0.004 0.000 0.289 113 G C -0.353 174.504 174.900 -0.072 0.000 1.084 113 G CA -0.513 44.562 45.100 -0.041 0.000 1.215 113 G HN 0.169 nan 8.290 nan 0.000 0.527 114 Y N 0.253 120.557 120.300 0.008 0.000 2.357 114 Y HA 0.366 4.919 4.550 0.006 0.000 0.340 114 Y C 1.123 177.025 175.900 0.004 0.000 1.260 114 Y CA 0.062 58.169 58.100 0.011 0.000 1.425 114 Y CB 0.652 39.124 38.460 0.020 0.000 1.326 114 Y HN 0.316 nan 8.280 nan 0.000 0.580 115 D N 2.824 123.328 120.400 0.173 0.000 2.210 115 D HA 0.259 4.902 4.640 0.004 0.000 0.249 115 D C -2.528 173.823 176.300 0.085 0.000 1.062 115 D CA -1.742 52.312 54.000 0.091 0.000 0.891 115 D CB 0.850 41.684 40.800 0.056 0.000 1.186 115 D HN 0.152 nan 8.370 nan 0.000 0.432 116 P HA 0.020 nan 4.420 nan 0.000 0.271 116 P C -0.162 177.149 177.300 0.018 0.000 1.216 116 P CA -0.576 62.539 63.100 0.025 0.000 0.776 116 P CB 0.402 32.102 31.700 0.000 0.000 0.881 117 V N -0.097 119.828 119.914 0.018 0.000 3.139 117 V HA 0.043 4.166 4.120 0.004 0.000 0.307 117 V C 0.891 176.982 176.094 -0.005 0.000 1.095 117 V CA 0.346 62.655 62.300 0.016 0.000 1.160 117 V CB 0.023 31.860 31.823 0.023 0.000 1.003 117 V HN 0.382 nan 8.190 nan 0.000 0.489 118 D N 1.066 121.463 120.400 -0.006 0.000 2.277 118 D HA 0.039 4.682 4.640 0.004 0.000 0.208 118 D C 0.892 177.171 176.300 -0.035 0.000 0.962 118 D CA 1.156 55.140 54.000 -0.026 0.000 0.865 118 D CB 0.089 40.879 40.800 -0.017 0.000 0.939 118 D HN 0.545 nan 8.370 nan 0.000 0.510 119 R N 0.998 121.493 120.500 -0.009 0.000 2.575 119 R HA 0.165 4.507 4.340 0.004 0.000 0.292 119 R C -1.268 175.048 176.300 0.026 0.000 1.246 119 R CA -0.649 55.456 56.100 0.008 0.000 0.973 119 R CB 0.794 31.112 30.300 0.029 0.000 1.187 119 R HN -0.023 nan 8.270 nan 0.000 0.478 120 L N 5.313 126.545 121.223 0.015 0.000 2.415 120 L HA 0.154 4.496 4.340 0.004 0.000 0.269 120 L C 0.747 177.704 176.870 0.145 0.000 1.244 120 L CA 0.466 55.333 54.840 0.046 0.000 1.113 120 L CB 0.164 42.204 42.059 -0.033 0.000 1.352 120 L HN 0.480 nan 8.230 nan 0.000 0.433 121 D N 1.994 122.467 120.400 0.123 0.000 2.097 121 D HA -0.056 4.587 4.640 0.004 0.000 0.195 121 D C 0.227 176.619 176.300 0.152 0.000 0.989 121 D CA 1.273 55.352 54.000 0.131 0.000 0.827 121 D CB 0.259 41.098 40.800 0.066 0.000 0.966 121 D HN 0.303 nan 8.370 nan 0.000 0.456 122 V N 0.909 120.897 119.914 0.123 0.000 2.686 122 V HA 0.356 4.479 4.120 0.004 0.000 0.306 122 V C -0.758 175.416 176.094 0.133 0.000 1.065 122 V CA -0.964 61.393 62.300 0.095 0.000 0.894 122 V CB 2.641 34.471 31.823 0.011 0.000 1.004 122 V HN -0.062 nan 8.190 nan 0.000 0.424 123 L N 5.121 126.441 121.223 0.161 0.000 2.365 123 L HA 0.759 5.102 4.340 0.004 0.000 0.273 123 L C -1.118 175.816 176.870 0.106 0.000 1.000 123 L CA -0.230 54.710 54.840 0.166 0.000 0.819 123 L CB 1.630 43.868 42.059 0.299 0.000 1.284 123 L HN 0.699 nan 8.230 nan 0.000 0.418 124 L N 4.026 125.305 121.223 0.093 0.000 2.365 124 L HA 0.774 5.117 4.340 0.004 0.000 0.273 124 L C -1.037 175.884 176.870 0.084 0.000 1.000 124 L CA 0.024 54.923 54.840 0.099 0.000 0.819 124 L CB 2.125 44.251 42.059 0.111 0.000 1.284 124 L HN 0.705 nan 8.230 nan 0.000 0.418 125 T N 4.508 119.105 114.554 0.072 0.000 2.952 125 T HA 0.701 5.053 4.350 0.004 0.000 0.305 125 T C -1.338 173.358 174.700 -0.007 0.000 1.064 125 T CA -0.288 61.803 62.100 -0.014 0.000 1.008 125 T CB 1.374 70.235 68.868 -0.012 0.000 1.078 125 T HN 0.490 nan 8.240 nan 0.000 0.459 126 F N -0.376 119.417 119.950 -0.262 0.000 2.713 126 F HA 0.882 5.410 4.527 0.002 0.000 0.311 126 F C -0.503 175.195 175.800 -0.169 0.000 1.141 126 F CA -0.996 56.806 58.000 -0.330 0.000 0.939 126 F CB 1.027 39.470 39.000 -0.928 0.000 1.325 126 F HN 0.814 nan 8.300 nan 0.000 0.453 127 G N -0.764 108.063 108.800 0.044 0.000 2.690 127 G HA2 0.556 4.519 3.960 0.004 0.000 0.293 127 G HA3 0.556 4.519 3.960 0.004 0.000 0.293 127 G C 0.071 175.031 174.900 0.099 0.000 1.399 127 G CA -0.679 44.404 45.100 -0.029 0.000 0.890 127 G HN 1.967 nan 8.290 nan 0.000 0.485 128 G N 0.005 108.835 108.800 0.049 0.000 2.305 128 G HA2 -0.259 3.704 3.960 0.004 0.000 0.287 128 G HA3 -0.259 3.704 3.960 0.004 0.000 0.287 128 G C 0.033 175.001 174.900 0.113 0.000 1.036 128 G CA 0.372 45.513 45.100 0.068 0.000 0.887 128 G HN 0.711 nan 8.290 nan 0.000 0.505 129 N N 0.127 118.919 118.700 0.154 0.000 2.804 129 N HA 0.313 5.056 4.740 0.004 0.000 0.251 129 N C -1.063 174.543 175.510 0.160 0.000 1.250 129 N CA -1.225 51.930 53.050 0.175 0.000 0.820 129 N CB 1.805 40.419 38.487 0.211 0.000 1.156 129 N HN 0.073 nan 8.380 nan 0.000 0.512 130 P HA -0.149 nan 4.420 nan 0.000 0.218 130 P C 0.695 177.931 177.300 -0.107 0.000 1.146 130 P CA 1.321 64.401 63.100 -0.033 0.000 0.813 130 P CB 0.252 31.881 31.700 -0.119 0.000 0.778 131 Y N -1.363 118.976 120.300 0.064 0.000 2.510 131 Y HA 0.172 4.724 4.550 0.003 0.000 0.273 131 Y C 1.508 177.445 175.900 0.061 0.000 1.119 131 Y CA -0.543 57.590 58.100 0.056 0.000 1.286 131 Y CB -0.183 38.304 38.460 0.044 0.000 1.061 131 Y HN -0.096 nan 8.280 nan 0.000 0.542 132 L N 0.851 122.194 121.223 0.201 0.000 2.395 132 L HA 0.371 4.714 4.340 0.004 0.000 0.269 132 L C 0.393 177.344 176.870 0.136 0.000 1.133 132 L CA 0.013 54.932 54.840 0.132 0.000 0.812 132 L CB 0.852 42.967 42.059 0.093 0.000 1.125 132 L HN 0.116 nan 8.230 nan 0.000 0.452 133 T N -0.499 114.107 114.554 0.086 0.000 2.916 133 T HA 0.451 4.803 4.350 0.004 0.000 0.292 133 T C 0.650 175.416 174.700 0.111 0.000 1.064 133 T CA -0.603 61.573 62.100 0.127 0.000 1.011 133 T CB 1.312 70.237 68.868 0.095 0.000 1.152 133 T HN 0.562 nan 8.240 nan 0.000 0.510 134 E N 0.396 120.717 120.200 0.201 0.000 2.153 134 E HA -0.083 4.270 4.350 0.004 0.000 0.194 134 E C 1.855 178.462 176.600 0.012 0.000 0.988 134 E CA 1.400 57.905 56.400 0.175 0.000 0.811 134 E CB -0.128 29.653 29.700 0.135 0.000 0.746 134 E HN 0.803 nan 8.360 nan 0.000 0.466 135 E N 0.279 120.483 120.200 0.007 0.000 2.152 135 E HA -0.144 4.209 4.350 0.004 0.000 0.192 135 E C 1.307 177.897 176.600 -0.016 0.000 0.983 135 E CA 0.832 57.218 56.400 -0.024 0.000 0.818 135 E CB 0.051 29.772 29.700 0.034 0.000 0.758 135 E HN 0.260 nan 8.360 nan 0.000 0.467 136 D N 0.449 120.845 120.400 -0.007 0.000 2.092 136 D HA -0.154 4.488 4.640 0.004 0.000 0.193 136 D C 2.101 178.382 176.300 -0.033 0.000 0.994 136 D CA 1.017 55.009 54.000 -0.014 0.000 0.828 136 D CB -0.400 40.391 40.800 -0.015 0.000 0.963 136 D HN 0.021 nan 8.370 nan 0.000 0.450 137 V N 1.520 121.376 119.914 -0.098 0.000 2.332 137 V HA -0.240 3.883 4.120 0.004 0.000 0.248 137 V C 2.535 178.623 176.094 -0.010 0.000 1.055 137 V CA 1.859 64.106 62.300 -0.088 0.000 1.038 137 V CB -0.870 30.762 31.823 -0.318 0.000 0.651 137 V HN 0.200 nan 8.190 nan 0.000 0.450 138 A N -0.156 122.651 122.820 -0.023 0.000 1.972 138 A HA -0.075 4.248 4.320 0.004 0.000 0.219 138 A C 2.415 180.027 177.584 0.048 0.000 1.169 138 A CA 1.942 53.980 52.037 0.001 0.000 0.635 138 A CB -0.657 18.303 19.000 -0.066 0.000 0.810 138 A HN 0.568 nan 8.150 nan 0.000 0.446 139 A N -0.336 122.498 122.820 0.023 0.000 1.858 139 A HA -0.169 4.154 4.320 0.004 0.000 0.216 139 A C 2.244 179.887 177.584 0.098 0.000 1.190 139 A CA 1.828 53.890 52.037 0.041 0.000 0.617 139 A CB -0.522 18.485 19.000 0.012 0.000 0.827 139 A HN 0.345 nan 8.150 nan 0.000 0.443 140 R N -0.036 120.505 120.500 0.067 0.000 2.094 140 R HA -0.126 4.217 4.340 0.004 0.000 0.239 140 R C 2.141 178.492 176.300 0.085 0.000 1.137 140 R CA 1.859 57.998 56.100 0.066 0.000 0.943 140 R CB -1.496 28.830 30.300 0.044 0.000 0.850 140 R HN 0.344 nan 8.270 nan 0.000 0.433 141 V N 0.347 120.312 119.914 0.085 0.000 2.324 141 V HA -0.298 3.825 4.120 0.004 0.000 0.250 141 V C 2.138 178.283 176.094 0.086 0.000 1.060 141 V CA 2.112 64.455 62.300 0.071 0.000 1.042 141 V CB -0.729 31.131 31.823 0.063 0.000 0.650 141 V HN 0.370 nan 8.190 nan 0.000 0.450 142 Y N -0.137 120.169 120.300 0.009 0.000 2.145 142 Y HA -0.314 4.238 4.550 0.004 0.000 0.286 142 Y C 2.726 178.644 175.900 0.030 0.000 1.145 142 Y CA 2.010 60.120 58.100 0.018 0.000 1.148 142 Y CB -0.648 37.822 38.460 0.016 0.000 0.981 142 Y HN 0.319 nan 8.280 nan 0.000 0.507 143 C N 0.676 120.143 119.300 0.277 0.000 2.393 143 C HA -0.244 4.219 4.460 0.004 0.000 0.276 143 C C 2.661 177.682 174.990 0.053 0.000 1.215 143 C CA 1.808 60.924 59.018 0.163 0.000 1.743 143 C CB -1.510 26.316 27.740 0.143 0.000 2.044 143 C HN 0.697 nan 8.230 nan 0.000 0.464 144 L N 0.325 121.576 121.223 0.046 0.000 1.989 144 L HA -0.173 4.169 4.340 0.004 0.000 0.211 144 L C 2.722 179.624 176.870 0.053 0.000 1.071 144 L CA 1.665 56.528 54.840 0.039 0.000 0.749 144 L CB -0.711 41.366 42.059 0.029 0.000 0.890 144 L HN 0.433 nan 8.230 nan 0.000 0.431 145 L N -0.609 120.622 121.223 0.012 0.000 1.994 145 L HA -0.186 4.156 4.340 0.004 0.000 0.208 145 L C 2.905 179.846 176.870 0.117 0.000 1.071 145 L CA 2.051 56.938 54.840 0.078 0.000 0.745 145 L CB -1.289 40.725 42.059 -0.075 0.000 0.892 145 L HN 0.474 nan 8.230 nan 0.000 0.431 146 T N -2.522 111.970 114.554 -0.104 0.000 2.746 146 T HA -0.118 4.234 4.350 0.004 0.000 0.267 146 T C 2.001 176.673 174.700 -0.047 0.000 1.039 146 T CA 1.013 63.029 62.100 -0.141 0.000 1.142 146 T CB -1.168 67.475 68.868 -0.376 0.000 0.866 146 T HN 0.397 nan 8.240 nan 0.000 0.444 147 G N 1.849 110.639 108.800 -0.018 0.000 2.503 147 G HA2 -0.249 3.714 3.960 0.004 0.000 0.221 147 G HA3 -0.249 3.714 3.960 0.004 0.000 0.221 147 G C 1.727 176.629 174.900 0.004 0.000 1.131 147 G CA 0.425 45.529 45.100 0.007 0.000 0.756 147 G HN 0.469 nan 8.290 nan 0.000 0.572 148 R N 0.190 120.712 120.500 0.036 0.000 2.388 148 R HA 0.219 4.562 4.340 0.004 0.000 0.247 148 R C 1.583 177.781 176.300 -0.170 0.000 0.931 148 R CA 0.592 56.685 56.100 -0.012 0.000 1.082 148 R CB 0.226 30.586 30.300 0.101 0.000 1.135 148 R HN 0.470 nan 8.270 nan 0.000 0.525 149 G N 0.838 109.558 108.800 -0.134 0.000 2.175 149 G HA2 -0.264 3.699 3.960 0.004 0.000 0.244 149 G HA3 -0.264 3.699 3.960 0.004 0.000 0.244 149 G C -0.038 174.726 174.900 -0.226 0.000 0.982 149 G CA -0.407 44.575 45.100 -0.198 0.000 0.641 149 G HN 0.204 nan 8.290 nan 0.000 0.527 150 F N 1.136 121.048 119.950 -0.064 0.000 2.382 150 F HA 0.613 5.144 4.527 0.007 0.000 0.331 150 F C 0.526 176.276 175.800 -0.084 0.000 1.121 150 F CA -0.709 57.253 58.000 -0.063 0.000 1.183 150 F CB 1.146 40.108 39.000 -0.063 0.000 1.207 150 F HN -0.078 nan 8.300 nan 0.000 0.555 151 D N 1.335 121.848 120.400 0.189 0.000 2.391 151 D HA 0.673 5.315 4.640 0.004 0.000 0.245 151 D C -1.237 175.104 176.300 0.069 0.000 1.069 151 D CA -0.105 53.941 54.000 0.077 0.000 0.831 151 D CB 1.650 42.486 40.800 0.059 0.000 1.204 151 D HN 0.652 nan 8.370 nan 0.000 0.503 152 A N 2.936 125.770 122.820 0.022 0.000 2.574 152 A HA 0.493 4.816 4.320 0.004 0.000 0.297 152 A C -1.404 176.208 177.584 0.046 0.000 1.062 152 A CA -0.825 51.224 52.037 0.020 0.000 0.686 152 A CB 1.366 20.352 19.000 -0.022 0.000 1.285 152 A HN 0.357 nan 8.150 nan 0.000 0.403 153 D N 1.165 121.596 120.400 0.052 0.000 2.280 153 D HA 0.570 5.213 4.640 0.004 0.000 0.243 153 D C -0.655 175.683 176.300 0.064 0.000 1.129 153 D CA 0.546 54.589 54.000 0.071 0.000 0.848 153 D CB 0.976 41.813 40.800 0.061 0.000 1.107 153 D HN 0.394 nan 8.370 nan 0.000 0.471 154 I N 1.679 122.300 120.570 0.086 0.000 2.389 154 I HA 0.514 4.687 4.170 0.004 0.000 0.288 154 I C -0.294 175.830 176.117 0.012 0.000 0.999 154 I CA -0.783 60.552 61.300 0.057 0.000 1.129 154 I CB 1.853 39.912 38.000 0.098 0.000 1.288 154 I HN 0.324 nan 8.210 nan 0.000 0.444 155 A N 8.771 131.577 122.820 -0.023 0.000 2.360 155 A HA 0.691 5.014 4.320 0.004 0.000 0.309 155 A C -2.701 174.787 177.584 -0.159 0.000 1.311 155 A CA -1.526 50.462 52.037 -0.081 0.000 0.805 155 A CB 0.316 19.326 19.000 0.017 0.000 1.144 155 A HN 0.321 nan 8.150 nan 0.000 0.486 156 P HA 0.343 nan 4.420 nan 0.000 0.280 156 P C 0.412 177.595 177.300 -0.196 0.000 1.244 156 P CA 0.841 63.769 63.100 -0.286 0.000 0.784 156 P CB 1.343 32.803 31.700 -0.401 0.000 0.913 157 A N 3.150 125.946 122.820 -0.041 0.000 2.560 157 A HA -0.134 4.188 4.320 0.004 0.000 0.299 157 A C -1.752 175.876 177.584 0.073 0.000 1.484 157 A CA -0.117 51.934 52.037 0.023 0.000 0.749 157 A CB -2.374 16.665 19.000 0.065 0.000 1.072 157 A HN 0.506 nan 8.150 nan 0.000 0.426 158 P HA 0.230 nan 4.420 nan 0.000 0.268 158 P C 0.460 177.794 177.300 0.057 0.000 1.205 158 P CA 0.770 63.919 63.100 0.081 0.000 0.771 158 P CB 0.271 31.997 31.700 0.043 0.000 0.858 159 E N 1.094 121.331 120.200 0.061 0.000 2.805 159 E HA -0.303 4.050 4.350 0.004 0.000 0.266 159 E C -0.076 176.541 176.600 0.030 0.000 1.092 159 E CA 0.408 56.827 56.400 0.032 0.000 0.781 159 E CB -1.639 28.067 29.700 0.011 0.000 1.379 159 E HN 0.531 nan 8.360 nan 0.000 0.433 160 N N -1.737 116.996 118.700 0.055 0.000 2.782 160 N HA -0.191 4.551 4.740 0.004 0.000 0.251 160 N C -0.680 174.841 175.510 0.019 0.000 1.101 160 N CA 0.940 54.020 53.050 0.049 0.000 0.764 160 N CB -0.860 37.646 38.487 0.032 0.000 1.122 160 N HN 0.114 nan 8.380 nan 0.000 0.561 161 L N 1.566 122.793 121.223 0.008 0.000 2.313 161 L HA 0.204 4.546 4.340 0.004 0.000 0.282 161 L C 1.201 178.042 176.870 -0.050 0.000 1.092 161 L CA -0.139 54.686 54.840 -0.024 0.000 0.831 161 L CB 0.843 42.886 42.059 -0.028 0.000 1.159 161 L HN 0.264 nan 8.230 nan 0.000 0.442 162 S N 1.766 117.419 115.700 -0.079 0.000 2.614 162 S HA 0.552 5.025 4.470 0.004 0.000 0.265 162 S C 1.169 175.600 174.600 -0.281 0.000 1.303 162 S CA -0.100 58.019 58.200 -0.135 0.000 1.000 162 S CB 1.099 64.229 63.200 -0.117 0.000 0.935 162 S HN 1.259 nan 8.310 nan 0.000 0.551 163 G N 0.688 109.157 108.800 -0.552 0.000 2.189 163 G HA2 -0.257 3.706 3.960 0.004 0.000 0.267 163 G HA3 -0.257 3.706 3.960 0.004 0.000 0.267 163 G C 0.104 174.536 174.900 -0.780 0.000 0.975 163 G CA 0.434 44.858 45.100 -1.126 0.000 0.644 163 G HN 0.848 nan 8.290 nan 0.000 0.537 164 R N -0.545 119.761 120.500 -0.323 0.000 2.534 164 R HA 0.610 4.953 4.340 0.004 0.000 0.301 164 R C -1.074 175.245 176.300 0.031 0.000 0.961 164 R CA -0.570 55.473 56.100 -0.095 0.000 0.871 164 R CB 2.346 32.601 30.300 -0.076 0.000 1.170 164 R HN 0.093 nan 8.270 nan 0.000 0.446 165 V N 3.280 123.233 119.914 0.065 0.000 2.577 165 V HA 0.296 4.419 4.120 0.004 0.000 0.303 165 V C -0.572 175.545 176.094 0.039 0.000 1.042 165 V CA -0.816 61.511 62.300 0.045 0.000 0.872 165 V CB 2.143 34.002 31.823 0.060 0.000 0.998 165 V HN 0.736 nan 8.190 nan 0.000 0.423 166 E N 4.851 125.063 120.200 0.021 0.000 2.179 166 E HA 0.665 5.018 4.350 0.004 0.000 0.275 166 E C -1.190 175.428 176.600 0.031 0.000 0.945 166 E CA -0.598 55.823 56.400 0.034 0.000 0.792 166 E CB 2.634 32.350 29.700 0.026 0.000 1.125 166 E HN 0.530 nan 8.360 nan 0.000 0.397 167 I N 2.630 123.224 120.570 0.040 0.000 2.509 167 I HA 0.399 4.572 4.170 0.004 0.000 0.293 167 I C -0.461 175.675 176.117 0.031 0.000 1.020 167 I CA -0.749 60.566 61.300 0.025 0.000 1.088 167 I CB 1.702 39.704 38.000 0.003 0.000 1.267 167 I HN 0.389 nan 8.210 nan 0.000 0.430 168 M N 6.753 126.369 119.600 0.026 0.000 2.134 168 M HA 0.477 4.959 4.480 0.004 0.000 0.310 168 M C -1.712 174.602 176.300 0.022 0.000 0.966 168 M CA -0.654 54.664 55.300 0.030 0.000 0.922 168 M CB 1.694 34.315 32.600 0.034 0.000 1.537 168 M HN 0.336 nan 8.290 nan 0.000 0.424 169 V N 5.001 124.926 119.914 0.018 0.000 2.368 169 V HA 0.228 4.350 4.120 0.004 0.000 0.266 169 V C 1.073 177.198 176.094 0.053 0.000 1.045 169 V CA -0.052 62.261 62.300 0.022 0.000 0.899 169 V CB 0.754 32.574 31.823 -0.005 0.000 1.006 169 V HN 1.009 nan 8.190 nan 0.000 0.470 170 T N 1.754 116.345 114.554 0.061 0.000 3.051 170 T HA 0.142 4.495 4.350 0.004 0.000 0.255 170 T C 0.740 175.481 174.700 0.068 0.000 1.085 170 T CA 0.074 62.209 62.100 0.058 0.000 1.109 170 T CB 0.307 69.205 68.868 0.049 0.000 0.921 170 T HN 0.518 nan 8.240 nan 0.000 0.488 171 R N 0.379 120.936 120.500 0.096 0.000 2.564 171 R HA 0.531 4.874 4.340 0.004 0.000 0.284 171 R C -0.319 176.084 176.300 0.172 0.000 1.031 171 R CA 0.205 56.361 56.100 0.094 0.000 0.904 171 R CB 1.328 31.661 30.300 0.055 0.000 1.199 171 R HN 0.467 nan 8.270 nan 0.000 0.443 172 G N 2.463 111.340 108.800 0.129 0.000 2.655 172 G HA2 -0.195 3.768 3.960 0.004 0.000 0.680 172 G HA3 -0.195 3.768 3.960 0.004 0.000 0.680 172 G C -1.495 173.563 174.900 0.263 0.000 1.302 172 G CA -0.322 44.886 45.100 0.181 0.000 0.872 172 G HN 0.663 nan 8.290 nan 0.000 0.540 173 D N 0.772 121.362 120.400 0.317 0.000 2.313 173 D HA 0.493 5.136 4.640 0.004 0.000 0.239 173 D C -0.780 175.623 176.300 0.171 0.000 1.142 173 D CA -1.934 52.188 54.000 0.204 0.000 0.847 173 D CB 1.539 42.428 40.800 0.149 0.000 1.082 173 D HN -0.003 nan 8.370 nan 0.000 0.480 174 P HA -0.115 nan 4.420 nan 0.000 0.216 174 P C 0.710 177.991 177.300 -0.032 0.000 1.150 174 P CA 0.915 64.006 63.100 -0.016 0.000 0.843 174 P CB 0.429 32.136 31.700 0.011 0.000 0.787 175 D N -1.196 119.213 120.400 0.015 0.000 2.234 175 D HA -0.092 4.551 4.640 0.004 0.000 0.205 175 D C 1.818 178.133 176.300 0.024 0.000 0.962 175 D CA 0.710 54.714 54.000 0.007 0.000 0.855 175 D CB -0.070 40.739 40.800 0.015 0.000 0.951 175 D HN 0.190 nan 8.370 nan 0.000 0.500 176 E N 1.051 121.301 120.200 0.084 0.000 2.077 176 E HA -0.118 4.235 4.350 0.004 0.000 0.193 176 E C 2.094 178.743 176.600 0.082 0.000 0.989 176 E CA 0.586 57.079 56.400 0.156 0.000 0.800 176 E CB -0.163 29.739 29.700 0.337 0.000 0.746 176 E HN 0.178 nan 8.360 nan 0.000 0.452 177 A N 1.451 124.186 122.820 -0.142 0.000 1.877 177 A HA -0.159 4.163 4.320 0.004 0.000 0.216 177 A C 2.552 180.019 177.584 -0.195 0.000 1.186 177 A CA 2.040 53.810 52.037 -0.444 0.000 0.620 177 A CB -0.957 17.594 19.000 -0.748 0.000 0.822 177 A HN 0.222 nan 8.150 nan 0.000 0.443 178 V N -0.499 119.343 119.914 -0.120 0.000 2.407 178 V HA -0.268 3.855 4.120 0.004 0.000 0.248 178 V C 2.119 178.189 176.094 -0.040 0.000 1.055 178 V CA 2.794 65.052 62.300 -0.070 0.000 1.049 178 V CB -0.836 30.954 31.823 -0.056 0.000 0.662 178 V HN 0.719 nan 8.190 nan 0.000 0.455 179 E N -0.089 120.097 120.200 -0.023 0.000 2.038 179 E HA -0.286 4.067 4.350 0.004 0.000 0.195 179 E C 2.153 178.753 176.600 0.001 0.000 1.000 179 E CA 2.033 58.432 56.400 -0.002 0.000 0.803 179 E CB -0.316 29.395 29.700 0.019 0.000 0.750 179 E HN 0.582 nan 8.360 nan 0.000 0.448 180 L N 1.084 122.312 121.223 0.009 0.000 1.990 180 L HA -0.219 4.124 4.340 0.004 0.000 0.213 180 L C 2.277 179.143 176.870 -0.008 0.000 1.072 180 L CA 1.781 56.631 54.840 0.017 0.000 0.755 180 L CB -0.730 41.353 42.059 0.041 0.000 0.889 180 L HN 0.291 nan 8.230 nan 0.000 0.432 181 L N -0.919 120.288 121.223 -0.028 0.000 2.017 181 L HA -0.207 4.135 4.340 0.004 0.000 0.208 181 L C 2.670 179.532 176.870 -0.013 0.000 1.073 181 L CA 1.184 56.013 54.840 -0.018 0.000 0.745 181 L CB -0.849 41.200 42.059 -0.017 0.000 0.894 181 L HN 0.236 nan 8.230 nan 0.000 0.432 182 K N 0.316 120.710 120.400 -0.011 0.000 2.034 182 K HA -0.282 4.041 4.320 0.004 0.000 0.214 182 K C 1.984 178.569 176.600 -0.024 0.000 1.051 182 K CA 1.990 58.271 56.287 -0.010 0.000 0.931 182 K CB -0.365 32.130 32.500 -0.009 0.000 0.715 182 K HN 0.240 nan 8.250 nan 0.000 0.446 183 E N 1.347 121.535 120.200 -0.020 0.000 2.058 183 E HA -0.197 4.155 4.350 0.004 0.000 0.194 183 E C 1.789 178.363 176.600 -0.042 0.000 0.997 183 E CA 1.678 58.064 56.400 -0.024 0.000 0.801 183 E CB 0.086 29.779 29.700 -0.011 0.000 0.746 183 E HN 0.256 nan 8.360 nan 0.000 0.450 184 E N -0.547 119.625 120.200 -0.047 0.000 2.140 184 E HA 0.005 4.358 4.350 0.004 0.000 0.191 184 E C 0.259 176.780 176.600 -0.133 0.000 0.973 184 E CA 0.190 56.548 56.400 -0.069 0.000 0.829 184 E CB 0.211 29.883 29.700 -0.046 0.000 0.781 184 E HN 0.230 nan 8.360 nan 0.000 0.466 185 L N 3.170 124.304 121.223 -0.149 0.000 2.512 185 L HA 0.201 4.543 4.340 0.004 0.000 0.247 185 L C -1.724 174.971 176.870 -0.290 0.000 1.204 185 L CA -1.271 53.375 54.840 -0.324 0.000 1.153 185 L CB -0.141 41.790 42.059 -0.213 0.000 1.415 185 L HN -0.160 nan 8.230 nan 0.000 0.406 186 P HA -0.170 nan 4.420 nan 0.000 0.215 186 P C 1.556 178.793 177.300 -0.105 0.000 1.157 186 P CA 1.198 64.215 63.100 -0.139 0.000 0.874 186 P CB 0.274 31.900 31.700 -0.124 0.000 0.790 187 V N -5.571 114.235 119.914 -0.181 0.000 3.514 187 V HA 0.241 4.364 4.120 0.004 0.000 0.301 187 V C -0.040 176.224 176.094 0.284 0.000 1.346 187 V CA 0.008 62.312 62.300 0.007 0.000 1.156 187 V CB -1.323 30.513 31.823 0.023 0.000 1.029 187 V HN -0.256 nan 8.190 nan 0.000 0.428 188 F N 0.908 120.883 119.950 0.042 0.000 2.425 188 F HA 0.740 5.266 4.527 -0.002 0.000 0.331 188 F C 0.643 176.476 175.800 0.056 0.000 1.085 188 F CA -1.842 56.202 58.000 0.074 0.000 1.028 188 F CB 1.034 40.075 39.000 0.068 0.000 1.177 188 F HN -0.048 nan 8.300 nan 0.000 0.487 189 R N 3.104 123.756 120.500 0.254 0.000 2.267 189 R HA 0.416 4.759 4.340 0.004 0.000 0.319 189 R C -0.798 175.572 176.300 0.117 0.000 1.067 189 R CA -0.168 56.012 56.100 0.134 0.000 0.936 189 R CB -0.397 29.955 30.300 0.086 0.000 1.006 189 R HN 0.604 nan 8.270 nan 0.000 0.452 190 I N 4.753 125.367 120.570 0.073 0.000 2.474 190 I HA 0.457 4.630 4.170 0.004 0.000 0.294 190 I C 0.301 176.400 176.117 -0.029 0.000 1.005 190 I CA -0.835 60.489 61.300 0.040 0.000 1.113 190 I CB 1.977 40.001 38.000 0.040 0.000 1.289 190 I HN 0.296 nan 8.210 nan 0.000 0.436 191 R N 3.958 124.415 120.500 -0.072 0.000 2.538 191 R HA 0.465 4.808 4.340 0.004 0.000 0.292 191 R C -0.918 175.185 176.300 -0.329 0.000 1.008 191 R CA -0.982 54.975 56.100 -0.240 0.000 0.896 191 R CB 3.033 33.151 30.300 -0.303 0.000 1.187 191 R HN 0.504 nan 8.270 nan 0.000 0.440 192 R N 2.557 122.831 120.500 -0.376 0.000 2.428 192 R HA 0.413 4.756 4.340 0.004 0.000 0.294 192 R C -1.429 174.585 176.300 -0.477 0.000 1.000 192 R CA 0.016 55.947 56.100 -0.282 0.000 0.960 192 R CB 0.623 30.838 30.300 -0.140 0.000 1.076 192 R HN 0.324 nan 8.270 nan 0.000 0.475 193 F N 4.497 124.462 119.950 0.025 0.000 2.507 193 F HA 0.368 4.900 4.527 0.007 0.000 0.325 193 F C 0.535 176.359 175.800 0.041 0.000 1.116 193 F CA -0.830 57.192 58.000 0.036 0.000 0.930 193 F CB 1.886 40.913 39.000 0.045 0.000 1.146 193 F HN 0.407 nan 8.300 nan 0.000 0.447 194 L N 3.381 124.735 121.223 0.218 0.000 2.307 194 L HA 0.248 4.590 4.340 0.004 0.000 0.211 194 L C 0.227 177.184 176.870 0.144 0.000 1.099 194 L CA 0.593 55.514 54.840 0.135 0.000 0.816 194 L CB -0.005 42.105 42.059 0.084 0.000 0.952 194 L HN 0.480 nan 8.230 nan 0.000 0.455 195 I N -4.565 116.116 120.570 0.185 0.000 2.828 195 I HA 0.693 4.866 4.170 0.004 0.000 0.302 195 I C -0.691 175.574 176.117 0.246 0.000 1.101 195 I CA -0.605 60.814 61.300 0.197 0.000 1.031 195 I CB 2.332 40.411 38.000 0.132 0.000 1.231 195 I HN -0.256 nan 8.210 nan 0.000 0.427 196 S N 2.836 118.714 115.700 0.296 0.000 2.584 196 S HA 0.793 5.266 4.470 0.004 0.000 0.282 196 S C -0.760 173.846 174.600 0.009 0.000 1.138 196 S CA 0.226 58.522 58.200 0.160 0.000 0.987 196 S CB 0.888 64.113 63.200 0.041 0.000 1.137 196 S HN 1.542 nan 8.310 nan 0.000 0.457 197 G N 2.461 111.040 108.800 -0.368 0.000 2.488 197 G HA2 0.451 4.413 3.960 0.004 0.000 0.301 197 G HA3 0.451 4.413 3.960 0.004 0.000 0.301 197 G C -1.983 172.262 174.900 -1.092 0.000 1.339 197 G CA -0.775 43.815 45.100 -0.851 0.000 0.803 197 G HN 0.580 nan 8.290 nan 0.000 0.482 198 E N 0.571 120.291 120.200 -0.800 0.000 1.963 198 E HA 0.397 4.749 4.350 0.004 0.000 0.274 198 E C -1.142 175.175 176.600 -0.471 0.000 1.061 198 E CA -0.046 56.056 56.400 -0.496 0.000 0.847 198 E CB 0.734 30.280 29.700 -0.256 0.000 1.083 198 E HN 0.192 nan 8.360 nan 0.000 0.402 199 F N 1.217 121.158 119.950 -0.015 0.000 2.480 199 F HA 0.231 4.759 4.527 0.002 0.000 0.329 199 F C 0.827 176.600 175.800 -0.045 0.000 1.091 199 F CA -1.282 56.712 58.000 -0.010 0.000 0.972 199 F CB 0.951 39.966 39.000 0.025 0.000 1.150 199 F HN 0.219 nan 8.300 nan 0.000 0.467 200 D N 0.527 121.028 120.400 0.169 0.000 2.346 200 D HA 0.098 4.740 4.640 0.004 0.000 0.236 200 D C 1.366 177.698 176.300 0.053 0.000 1.259 200 D CA 0.149 54.184 54.000 0.059 0.000 0.898 200 D CB 0.625 41.458 40.800 0.055 0.000 1.178 200 D HN 0.364 nan 8.370 nan 0.000 0.457 201 R N 0.439 120.921 120.500 -0.029 0.000 2.075 201 R HA -0.072 4.271 4.340 0.004 0.000 0.232 201 R C 1.236 177.632 176.300 0.159 0.000 1.126 201 R CA 1.277 57.356 56.100 -0.034 0.000 0.963 201 R CB -0.221 30.011 30.300 -0.114 0.000 0.858 201 R HN 0.445 nan 8.270 nan 0.000 0.435 202 D N -0.140 120.325 120.400 0.108 0.000 2.097 202 D HA -0.183 4.460 4.640 0.004 0.000 0.195 202 D C 1.625 177.971 176.300 0.076 0.000 0.989 202 D CA 1.166 55.228 54.000 0.103 0.000 0.827 202 D CB -0.063 40.776 40.800 0.064 0.000 0.966 202 D HN 0.388 nan 8.370 nan 0.000 0.456 203 E N 0.070 120.309 120.200 0.064 0.000 2.110 203 E HA -0.176 4.177 4.350 0.004 0.000 0.193 203 E C 2.172 178.702 176.600 -0.118 0.000 0.988 203 E CA 0.453 56.862 56.400 0.015 0.000 0.804 203 E CB -0.011 29.760 29.700 0.119 0.000 0.745 203 E HN 0.064 nan 8.360 nan 0.000 0.458 204 L N 1.248 122.447 121.223 -0.040 0.000 2.093 204 L HA -0.109 4.234 4.340 0.004 0.000 0.208 204 L C 2.438 179.323 176.870 0.025 0.000 1.085 204 L CA 1.751 56.534 54.840 -0.094 0.000 0.755 204 L CB -0.468 41.697 42.059 0.178 0.000 0.904 204 L HN 0.009 nan 8.230 nan 0.000 0.435 205 R N -0.047 120.540 120.500 0.146 0.000 2.070 205 R HA -0.265 4.078 4.340 0.004 0.000 0.233 205 R C 2.296 178.585 176.300 -0.019 0.000 1.137 205 R CA 1.932 58.076 56.100 0.074 0.000 0.945 205 R CB -0.482 29.866 30.300 0.080 0.000 0.845 205 R HN 0.615 nan 8.270 nan 0.000 0.430 206 E N 0.034 120.217 120.200 -0.029 0.000 2.118 206 E HA -0.263 4.090 4.350 0.004 0.000 0.195 206 E C 2.125 178.672 176.600 -0.087 0.000 0.992 206 E CA 1.499 57.869 56.400 -0.051 0.000 0.804 206 E CB -0.071 29.605 29.700 -0.039 0.000 0.741 206 E HN 0.254 nan 8.360 nan 0.000 0.458 207 R N 0.199 120.607 120.500 -0.155 0.000 2.075 207 R HA 0.056 4.398 4.340 0.004 0.000 0.232 207 R C 2.313 178.538 176.300 -0.124 0.000 1.126 207 R CA 1.509 57.490 56.100 -0.198 0.000 0.963 207 R CB -0.316 29.715 30.300 -0.447 0.000 0.858 207 R HN 0.314 nan 8.270 nan 0.000 0.435 208 I N 0.238 120.749 120.570 -0.098 0.000 2.179 208 I HA -0.319 3.854 4.170 0.004 0.000 0.242 208 I C 1.883 177.958 176.117 -0.068 0.000 1.088 208 I CA 1.316 62.580 61.300 -0.060 0.000 1.357 208 I CB -0.252 37.727 38.000 -0.036 0.000 1.051 208 I HN 0.189 nan 8.210 nan 0.000 0.409 209 L N 0.153 121.333 121.223 -0.071 0.000 2.046 209 L HA -0.232 4.110 4.340 0.004 0.000 0.208 209 L C 2.519 179.353 176.870 -0.059 0.000 1.077 209 L CA 1.412 56.210 54.840 -0.070 0.000 0.747 209 L CB -0.543 41.479 42.059 -0.062 0.000 0.896 209 L HN 0.253 nan 8.230 nan 0.000 0.432 210 E N 0.123 120.291 120.200 -0.054 0.000 2.028 210 E HA -0.192 4.160 4.350 0.004 0.000 0.191 210 E C 1.436 178.014 176.600 -0.035 0.000 0.988 210 E CA 1.573 57.948 56.400 -0.042 0.000 0.799 210 E CB 0.244 29.920 29.700 -0.041 0.000 0.755 210 E HN 0.398 nan 8.360 nan 0.000 0.447 211 D N -0.896 119.483 120.400 -0.035 0.000 2.423 211 D HA 0.061 4.703 4.640 0.004 0.000 0.212 211 D C 1.591 177.880 176.300 -0.019 0.000 1.060 211 D CA 0.199 54.188 54.000 -0.018 0.000 0.872 211 D CB 0.578 41.376 40.800 -0.003 0.000 1.012 211 D HN 0.216 nan 8.370 nan 0.000 0.503 212 I N 0.669 121.220 120.570 -0.032 0.000 2.947 212 I HA -0.033 4.140 4.170 0.004 0.000 0.263 212 I C 2.287 178.361 176.117 -0.073 0.000 1.130 212 I CA 0.435 61.713 61.300 -0.036 0.000 1.448 212 I CB -0.512 37.472 38.000 -0.027 0.000 1.222 212 I HN -0.064 nan 8.210 nan 0.000 0.453 213 E N 2.402 122.544 120.200 -0.096 0.000 2.058 213 E HA -0.200 4.153 4.350 0.004 0.000 0.194 213 E C -0.661 175.874 176.600 -0.109 0.000 0.997 213 E CA 1.821 58.139 56.400 -0.137 0.000 0.801 213 E CB -1.084 28.534 29.700 -0.136 0.000 0.746 213 E HN 0.218 nan 8.360 nan 0.000 0.450 214 P HA -0.106 nan 4.420 nan 0.000 0.219 214 P C 0.801 178.071 177.300 -0.050 0.000 1.146 214 P CA 1.328 64.394 63.100 -0.057 0.000 0.808 214 P CB -0.248 31.427 31.700 -0.040 0.000 0.779 215 R N -1.108 119.363 120.500 -0.050 0.000 2.313 215 R HA 0.115 4.458 4.340 0.004 0.000 0.199 215 R C 0.501 176.774 176.300 -0.045 0.000 0.958 215 R CA 0.005 56.083 56.100 -0.038 0.000 1.047 215 R CB -0.155 30.130 30.300 -0.026 0.000 0.955 215 R HN 0.201 nan 8.270 nan 0.000 0.481 216 I N 1.686 122.212 120.570 -0.073 0.000 2.395 216 I HA 0.080 4.253 4.170 0.004 0.000 0.289 216 I C 0.021 176.110 176.117 -0.046 0.000 1.023 216 I CA -0.429 60.822 61.300 -0.082 0.000 1.350 216 I CB 1.191 39.077 38.000 -0.189 0.000 1.409 216 I HN -0.052 nan 8.210 nan 0.000 0.507 217 L N 5.972 127.189 121.223 -0.010 0.000 2.280 217 L HA 0.320 4.663 4.340 0.004 0.000 0.287 217 L C -0.029 176.867 176.870 0.044 0.000 1.023 217 L CA -0.328 54.517 54.840 0.010 0.000 0.819 217 L CB 1.122 43.189 42.059 0.014 0.000 1.212 217 L HN 0.494 nan 8.230 nan 0.000 0.420 218 D N 5.990 126.418 120.400 0.046 0.000 2.414 218 D HA 0.226 4.869 4.640 0.004 0.000 0.242 218 D C -1.942 174.403 176.300 0.075 0.000 1.129 218 D CA -0.579 53.476 54.000 0.093 0.000 0.885 218 D CB 1.135 41.980 40.800 0.075 0.000 1.198 218 D HN 0.311 nan 8.370 nan 0.000 0.437 219 P HA 0.327 nan 4.420 nan 0.000 0.282 219 P C -0.815 176.603 177.300 0.196 0.000 1.259 219 P CA -0.580 62.604 63.100 0.140 0.000 0.826 219 P CB 0.785 32.517 31.700 0.055 0.000 1.064 220 F N -0.945 119.000 119.950 -0.010 0.000 2.631 220 F HA 0.923 5.451 4.527 0.003 0.000 0.350 220 F C -1.256 174.539 175.800 -0.009 0.000 1.080 220 F CA -1.400 56.595 58.000 -0.009 0.000 1.026 220 F CB 1.303 40.297 39.000 -0.011 0.000 1.347 220 F HN 0.500 nan 8.300 nan 0.000 0.501 221 A N 1.069 123.798 122.820 -0.152 0.000 2.513 221 A HA 0.609 4.932 4.320 0.004 0.000 0.296 221 A C -1.891 175.670 177.584 -0.039 0.000 1.052 221 A CA -0.705 51.181 52.037 -0.252 0.000 0.714 221 A CB 1.233 20.151 19.000 -0.136 0.000 1.279 221 A HN 0.740 nan 8.150 nan 0.000 0.397 222 V N 2.719 122.600 119.914 -0.055 0.000 2.432 222 V HA 0.469 4.591 4.120 0.004 0.000 0.275 222 V C 0.254 176.354 176.094 0.011 0.000 1.043 222 V CA -0.169 62.158 62.300 0.046 0.000 0.925 222 V CB 1.048 32.910 31.823 0.064 0.000 0.985 222 V HN 0.827 nan 8.190 nan 0.000 0.466 223 R N 3.540 124.060 120.500 0.032 0.000 2.360 223 R HA 0.757 5.099 4.340 0.004 0.000 0.318 223 R C -0.520 175.799 176.300 0.032 0.000 0.950 223 R CA -0.301 55.812 56.100 0.022 0.000 0.837 223 R CB 1.951 32.265 30.300 0.024 0.000 1.165 223 R HN 0.791 nan 8.270 nan 0.000 0.458 224 A N 3.369 126.193 122.820 0.006 0.000 2.330 224 A HA 0.642 4.964 4.320 0.004 0.000 0.327 224 A C -0.553 177.033 177.584 0.003 0.000 1.155 224 A CA -0.865 51.167 52.037 -0.008 0.000 0.803 224 A CB 1.017 19.976 19.000 -0.068 0.000 1.208 224 A HN 0.514 nan 8.150 nan 0.000 0.477 225 R N 2.332 122.840 120.500 0.014 0.000 2.480 225 R HA 0.381 4.724 4.340 0.004 0.000 0.306 225 R C -1.199 175.103 176.300 0.003 0.000 0.958 225 R CA -0.682 55.427 56.100 0.014 0.000 0.861 225 R CB 1.477 31.796 30.300 0.031 0.000 1.171 225 R HN 0.589 nan 8.270 nan 0.000 0.445 226 I N 3.229 123.802 120.570 0.005 0.000 2.282 226 I HA 0.162 4.335 4.170 0.004 0.000 0.290 226 I C 1.369 177.488 176.117 0.002 0.000 1.090 226 I CA -0.151 61.156 61.300 0.011 0.000 1.231 226 I CB 0.452 38.466 38.000 0.023 0.000 1.434 226 I HN 0.651 nan 8.210 nan 0.000 0.487 227 A N 6.931 129.748 122.820 -0.005 0.000 1.930 227 A HA 0.090 4.413 4.320 0.004 0.000 0.215 227 A C 1.236 178.814 177.584 -0.011 0.000 1.176 227 A CA 0.900 52.929 52.037 -0.013 0.000 0.632 227 A CB 0.345 19.333 19.000 -0.020 0.000 0.819 227 A HN 0.559 nan 8.150 nan 0.000 0.445 228 R N -0.770 119.727 120.500 -0.006 0.000 2.533 228 R HA 0.522 4.865 4.340 0.004 0.000 0.288 228 R C -1.162 175.141 176.300 0.005 0.000 1.039 228 R CA 0.011 56.108 56.100 -0.005 0.000 0.909 228 R CB 1.677 31.970 30.300 -0.012 0.000 1.195 228 R HN 0.291 nan 8.270 nan 0.000 0.438 229 A N 1.793 124.618 122.820 0.007 0.000 2.477 229 A HA 0.528 4.850 4.320 0.004 0.000 0.246 229 A C 0.751 178.335 177.584 -0.000 0.000 1.078 229 A CA 0.937 52.984 52.037 0.016 0.000 0.770 229 A CB 0.497 19.504 19.000 0.012 0.000 1.011 229 A HN 0.913 nan 8.150 nan 0.000 0.494 230 G N 0.295 109.094 108.800 -0.002 0.000 3.432 230 G HA2 0.373 4.336 3.960 0.004 0.000 0.124 230 G HA3 0.373 4.336 3.960 0.004 0.000 0.124 230 G C 1.254 176.095 174.900 -0.098 0.000 1.237 230 G CA 0.613 45.688 45.100 -0.043 0.000 1.347 230 G HN 1.375 nan 8.290 nan 0.000 0.654 231 A N -0.396 122.356 122.820 -0.114 0.000 2.019 231 A HA 0.498 4.820 4.320 0.004 0.000 0.219 231 A C 0.553 177.764 177.584 -0.621 0.000 1.164 231 A CA 1.173 53.024 52.037 -0.309 0.000 0.644 231 A CB -0.401 18.486 19.000 -0.189 0.000 0.805 231 A HN 0.382 nan 8.150 nan 0.000 0.449 232 F N -3.980 115.934 119.950 -0.060 0.000 2.643 232 F HA 0.527 5.061 4.527 0.011 0.000 0.314 232 F C 1.087 176.867 175.800 -0.033 0.000 1.096 232 F CA -0.401 57.569 58.000 -0.051 0.000 0.953 232 F CB 1.893 40.871 39.000 -0.037 0.000 1.345 232 F HN -0.214 nan 8.300 nan 0.000 0.468 233 S N -0.527 115.279 115.700 0.176 0.000 2.604 233 S HA 0.253 4.726 4.470 0.004 0.000 0.235 233 S C -0.398 174.247 174.600 0.076 0.000 1.043 233 S CA 0.485 58.735 58.200 0.083 0.000 0.997 233 S CB 0.071 63.298 63.200 0.044 0.000 0.956 233 S HN 0.673 nan 8.310 nan 0.000 0.535 234 S N -0.898 114.861 115.700 0.099 0.000 2.565 234 S HA 0.479 4.952 4.470 0.004 0.000 0.269 234 S C 0.536 175.163 174.600 0.046 0.000 1.153 234 S CA -0.286 57.950 58.200 0.059 0.000 0.835 234 S CB 1.107 64.336 63.200 0.048 0.000 1.122 234 S HN -0.058 nan 8.310 nan 0.000 0.462 235 S N 1.217 116.927 115.700 0.017 0.000 2.370 235 S HA -0.087 4.386 4.470 0.004 0.000 0.226 235 S C 1.941 176.530 174.600 -0.018 0.000 1.033 235 S CA 0.923 59.117 58.200 -0.010 0.000 1.011 235 S CB -0.411 62.785 63.200 -0.006 0.000 0.852 235 S HN 0.624 nan 8.310 nan 0.000 0.457 236 R N 1.137 121.641 120.500 0.007 0.000 2.115 236 R HA 0.023 4.365 4.340 0.004 0.000 0.230 236 R C 2.318 178.641 176.300 0.038 0.000 1.111 236 R CA 0.866 56.974 56.100 0.014 0.000 0.976 236 R CB -0.615 29.697 30.300 0.019 0.000 0.870 236 R HN 0.611 nan 8.270 nan 0.000 0.445 237 E N 0.271 120.514 120.200 0.071 0.000 2.085 237 E HA -0.168 4.185 4.350 0.004 0.000 0.194 237 E C 1.633 178.318 176.600 0.141 0.000 0.994 237 E CA 1.396 57.885 56.400 0.148 0.000 0.801 237 E CB 0.072 29.896 29.700 0.205 0.000 0.743 237 E HN 0.290 nan 8.360 nan 0.000 0.453 238 A N 0.549 123.307 122.820 -0.103 0.000 1.970 238 A HA -0.102 4.220 4.320 0.004 0.000 0.216 238 A C 1.852 179.304 177.584 -0.220 0.000 1.170 238 A CA 1.039 52.704 52.037 -0.619 0.000 0.645 238 A CB -0.253 18.116 19.000 -1.051 0.000 0.816 238 A HN 0.247 nan 8.150 nan 0.000 0.447 239 E N -0.336 119.808 120.200 -0.094 0.000 2.031 239 E HA -0.135 4.218 4.350 0.004 0.000 0.193 239 E C 1.940 178.558 176.600 0.031 0.000 0.994 239 E CA 1.420 57.806 56.400 -0.023 0.000 0.800 239 E CB -0.254 29.432 29.700 -0.023 0.000 0.752 239 E HN 0.311 nan 8.360 nan 0.000 0.447 240 V N 0.756 120.705 119.914 0.058 0.000 2.332 240 V HA -0.255 3.868 4.120 0.004 0.000 0.248 240 V C 1.928 178.096 176.094 0.124 0.000 1.055 240 V CA 1.853 64.201 62.300 0.081 0.000 1.038 240 V CB -0.420 31.461 31.823 0.096 0.000 0.651 240 V HN 0.274 nan 8.190 nan 0.000 0.450 241 F N 0.150 120.130 119.950 0.049 0.000 2.128 241 F HA -0.126 4.403 4.527 0.002 0.000 0.295 241 F C 2.061 177.905 175.800 0.073 0.000 1.100 241 F CA 1.805 59.865 58.000 0.100 0.000 1.260 241 F CB -0.111 39.029 39.000 0.234 0.000 1.009 241 F HN 0.044 nan 8.300 nan 0.000 0.476 242 I N 0.262 120.908 120.570 0.127 0.000 2.286 242 I HA -0.152 4.020 4.170 0.004 0.000 0.245 242 I C 2.749 178.878 176.117 0.020 0.000 1.104 242 I CA 1.321 62.642 61.300 0.035 0.000 1.397 242 I CB -1.148 36.915 38.000 0.106 0.000 1.072 242 I HN 0.305 nan 8.210 nan 0.000 0.417 243 G N 0.461 109.316 108.800 0.092 0.000 2.476 243 G HA2 -0.299 3.664 3.960 0.004 0.000 0.218 243 G HA3 -0.299 3.664 3.960 0.004 0.000 0.218 243 G C 1.230 176.201 174.900 0.118 0.000 1.164 243 G CA 1.292 46.505 45.100 0.187 0.000 0.768 243 G HN 0.278 nan 8.290 nan 0.000 0.560 244 D N 0.126 120.520 120.400 -0.011 0.000 2.092 244 D HA -0.105 4.538 4.640 0.004 0.000 0.193 244 D C 2.822 179.059 176.300 -0.105 0.000 0.994 244 D CA 1.104 55.072 54.000 -0.055 0.000 0.828 244 D CB -0.689 40.055 40.800 -0.093 0.000 0.963 244 D HN 0.171 nan 8.370 nan 0.000 0.450 245 V N 0.779 120.555 119.914 -0.231 0.000 2.250 245 V HA -0.299 3.824 4.120 0.004 0.000 0.253 245 V C 2.542 178.561 176.094 -0.125 0.000 1.065 245 V CA 1.612 63.780 62.300 -0.219 0.000 1.039 245 V CB -0.685 30.967 31.823 -0.285 0.000 0.647 245 V HN 0.215 nan 8.190 nan 0.000 0.446 246 L N -1.010 120.153 121.223 -0.100 0.000 2.049 246 L HA -0.097 4.246 4.340 0.004 0.000 0.203 246 L C 2.675 179.505 176.870 -0.066 0.000 1.074 246 L CA 1.866 56.612 54.840 -0.155 0.000 0.749 246 L CB -0.889 40.943 42.059 -0.378 0.000 0.907 246 L HN 0.263 nan 8.230 nan 0.000 0.439 247 T N -0.744 113.866 114.554 0.092 0.000 2.897 247 T HA -0.142 4.210 4.350 0.004 0.000 0.271 247 T C 1.593 176.319 174.700 0.043 0.000 1.084 247 T CA 1.491 63.676 62.100 0.141 0.000 1.123 247 T CB -0.174 68.798 68.868 0.173 0.000 0.865 247 T HN 0.438 nan 8.240 nan 0.000 0.496 248 S N -0.213 115.486 115.700 -0.001 0.000 2.573 248 S HA 0.292 4.765 4.470 0.004 0.000 0.244 248 S C 0.869 175.452 174.600 -0.030 0.000 0.984 248 S CA -0.491 57.698 58.200 -0.017 0.000 1.001 248 S CB 0.624 63.804 63.200 -0.032 0.000 0.788 248 S HN 0.207 nan 8.310 nan 0.000 0.456 249 V N 0.099 119.992 119.914 -0.035 0.000 3.411 249 V HA 0.462 4.585 4.120 0.004 0.000 0.287 249 V C 0.796 176.865 176.094 -0.041 0.000 1.543 249 V CA 0.435 62.707 62.300 -0.046 0.000 1.028 249 V CB 0.843 32.623 31.823 -0.071 0.000 0.840 249 V HN 0.621 nan 8.190 nan 0.000 0.435 250 G N 0.817 109.599 108.800 -0.030 0.000 2.805 250 G HA2 0.544 4.507 3.960 0.004 0.000 0.283 250 G HA3 0.544 4.507 3.960 0.004 0.000 0.283 250 G C -0.662 174.237 174.900 -0.002 0.000 1.508 250 G CA -0.393 44.699 45.100 -0.015 0.000 1.042 250 G HN -0.094 nan 8.290 nan 0.000 0.543 251 R N 0.823 121.316 120.500 -0.011 0.000 2.546 251 R HA 0.439 4.782 4.340 0.004 0.000 0.266 251 R C -0.170 176.262 176.300 0.220 0.000 1.086 251 R CA -0.483 55.629 56.100 0.020 0.000 1.160 251 R CB 1.279 31.436 30.300 -0.239 0.000 1.138 251 R HN 0.639 nan 8.270 nan 0.000 0.567 252 E N 0.151 120.524 120.200 0.288 0.000 2.183 252 E HA 0.280 4.633 4.350 0.004 0.000 0.271 252 E C -1.145 175.605 176.600 0.250 0.000 0.919 252 E CA -0.638 55.902 56.400 0.233 0.000 0.781 252 E CB 2.047 31.817 29.700 0.116 0.000 1.140 252 E HN 0.221 nan 8.360 nan 0.000 0.402 253 V N 3.775 123.666 119.914 -0.038 0.000 2.630 253 V HA 0.556 4.679 4.120 0.004 0.000 0.305 253 V C -1.173 174.803 176.094 -0.198 0.000 1.046 253 V CA -0.448 61.619 62.300 -0.387 0.000 0.934 253 V CB 1.539 33.027 31.823 -0.559 0.000 1.003 253 V HN 0.836 nan 8.190 nan 0.000 0.451 254 N N 4.202 122.778 118.700 -0.206 0.000 2.571 254 N HA 0.340 5.082 4.740 0.004 0.000 0.286 254 N C -0.229 175.210 175.510 -0.120 0.000 1.138 254 N CA -0.675 52.306 53.050 -0.116 0.000 0.859 254 N CB 1.455 39.908 38.487 -0.057 0.000 1.414 254 N HN 0.575 nan 8.380 nan 0.000 0.529 255 L N 2.884 124.040 121.223 -0.111 0.000 2.492 255 L HA 0.152 4.495 4.340 0.004 0.000 0.223 255 L C 2.037 178.872 176.870 -0.057 0.000 1.132 255 L CA 0.697 55.480 54.840 -0.094 0.000 0.850 255 L CB -0.544 41.463 42.059 -0.085 0.000 0.966 255 L HN 0.717 nan 8.230 nan 0.000 0.454 256 N N -0.923 117.749 118.700 -0.047 0.000 2.402 256 N HA -0.088 4.654 4.740 0.004 0.000 0.174 256 N C -0.097 175.400 175.510 -0.022 0.000 1.027 256 N CA 0.654 53.686 53.050 -0.030 0.000 0.891 256 N CB 0.630 39.102 38.487 -0.025 0.000 1.016 256 N HN 0.138 nan 8.380 nan 0.000 0.439 257 D N 0.537 120.923 120.400 -0.023 0.000 3.250 257 D HA 0.214 4.856 4.640 0.004 0.000 0.252 257 D C -2.779 173.516 176.300 -0.009 0.000 1.342 257 D CA -1.050 52.943 54.000 -0.012 0.000 0.807 257 D CB 1.005 41.800 40.800 -0.008 0.000 1.449 257 D HN 0.127 nan 8.370 nan 0.000 0.610 258 P HA 0.303 nan 4.420 nan 0.000 0.276 258 P C 0.597 177.912 177.300 0.024 0.000 1.244 258 P CA -0.426 62.678 63.100 0.007 0.000 0.801 258 P CB 1.944 33.645 31.700 0.001 0.000 1.006 259 R N -0.012 120.514 120.500 0.044 0.000 2.156 259 R HA 0.076 4.418 4.340 0.004 0.000 0.207 259 R C 0.489 176.816 176.300 0.045 0.000 1.040 259 R CA 0.733 56.856 56.100 0.038 0.000 1.013 259 R CB 0.136 30.459 30.300 0.038 0.000 0.931 259 R HN 0.613 nan 8.270 nan 0.000 0.465 260 T N -0.578 114.021 114.554 0.076 0.000 2.886 260 T HA 0.460 4.812 4.350 0.004 0.000 0.292 260 T C -1.058 173.709 174.700 0.111 0.000 1.012 260 T CA -0.732 61.415 62.100 0.079 0.000 0.982 260 T CB 1.823 70.735 68.868 0.072 0.000 1.018 260 T HN -0.133 nan 8.240 nan 0.000 0.451 261 V N 4.917 124.876 119.914 0.076 0.000 2.427 261 V HA 0.511 4.634 4.120 0.004 0.000 0.286 261 V C -0.050 176.100 176.094 0.093 0.000 1.034 261 V CA -0.687 61.659 62.300 0.078 0.000 0.893 261 V CB 1.745 33.590 31.823 0.038 0.000 0.982 261 V HN 0.849 nan 8.190 nan 0.000 0.452 262 V N 4.788 124.785 119.914 0.138 0.000 2.350 262 V HA 0.373 4.496 4.120 0.004 0.000 0.276 262 V C 0.522 176.685 176.094 0.115 0.000 1.028 262 V CA -0.412 61.967 62.300 0.131 0.000 0.860 262 V CB 1.694 33.627 31.823 0.182 0.000 0.990 262 V HN 1.037 nan 8.190 nan 0.000 0.453 263 T N 2.575 117.201 114.554 0.120 0.000 2.882 263 T HA 0.714 5.067 4.350 0.004 0.000 0.287 263 T C -0.549 174.323 174.700 0.285 0.000 0.992 263 T CA -0.717 61.486 62.100 0.172 0.000 1.076 263 T CB 1.897 70.841 68.868 0.127 0.000 0.961 263 T HN 0.462 nan 8.240 nan 0.000 0.490 264 V N 1.489 121.541 119.914 0.230 0.000 2.686 264 V HA 0.580 4.703 4.120 0.004 0.000 0.306 264 V C -1.735 174.397 176.094 0.063 0.000 1.065 264 V CA -0.768 61.611 62.300 0.133 0.000 0.894 264 V CB 2.182 34.009 31.823 0.007 0.000 1.004 264 V HN 1.164 nan 8.190 nan 0.000 0.424 265 D N 3.877 124.202 120.400 -0.125 0.000 2.362 265 D HA 0.693 5.335 4.640 0.004 0.000 0.247 265 D C -1.292 174.929 176.300 -0.132 0.000 1.050 265 D CA -0.257 53.648 54.000 -0.159 0.000 0.839 265 D CB 2.213 42.798 40.800 -0.359 0.000 1.283 265 D HN 0.406 nan 8.370 nan 0.000 0.477 266 V N 4.118 124.000 119.914 -0.054 0.000 2.443 266 V HA 0.400 4.523 4.120 0.004 0.000 0.293 266 V C -0.942 175.144 176.094 -0.013 0.000 1.021 266 V CA -0.801 61.498 62.300 -0.003 0.000 0.848 266 V CB 1.370 33.242 31.823 0.080 0.000 0.998 266 V HN 0.492 nan 8.190 nan 0.000 0.424 267 L N 5.716 126.921 121.223 -0.030 0.000 2.337 267 L HA 0.825 5.168 4.340 0.004 0.000 0.269 267 L C 0.839 177.692 176.870 -0.029 0.000 1.018 267 L CA 1.353 56.174 54.840 -0.031 0.000 0.876 267 L CB 0.434 42.466 42.059 -0.045 0.000 1.236 267 L HN 0.926 nan 8.230 nan 0.000 0.436 268 G N 5.701 114.490 108.800 -0.018 0.000 2.651 268 G HA2 -0.323 3.640 3.960 0.004 0.000 0.315 268 G HA3 -0.323 3.640 3.960 0.004 0.000 0.315 268 G C -1.501 173.377 174.900 -0.036 0.000 1.258 268 G CA 0.321 45.405 45.100 -0.027 0.000 1.002 268 G HN 0.523 nan 8.290 nan 0.000 0.551 269 P HA 0.039 nan 4.420 nan 0.000 0.233 269 P C 0.799 178.045 177.300 -0.090 0.000 1.167 269 P CA 0.889 63.942 63.100 -0.078 0.000 0.770 269 P CB 0.078 31.725 31.700 -0.088 0.000 0.837 270 R N 0.913 121.362 120.500 -0.083 0.000 2.234 270 R HA 0.379 4.721 4.340 0.004 0.000 0.324 270 R C -1.003 175.260 176.300 -0.061 0.000 1.054 270 R CA -0.242 55.790 56.100 -0.114 0.000 0.912 270 R CB 0.440 30.671 30.300 -0.116 0.000 1.030 270 R HN -0.192 nan 8.270 nan 0.000 0.455 271 V N 3.614 123.508 119.914 -0.032 0.000 2.459 271 V HA 0.409 4.531 4.120 0.004 0.000 0.295 271 V C -0.430 175.693 176.094 0.048 0.000 1.029 271 V CA -0.588 61.758 62.300 0.076 0.000 0.874 271 V CB 1.911 33.907 31.823 0.288 0.000 0.985 271 V HN 0.816 nan 8.190 nan 0.000 0.438 272 S N 2.863 118.495 115.700 -0.114 0.000 2.521 272 S HA 0.783 5.255 4.470 0.004 0.000 0.295 272 S C -0.850 173.645 174.600 -0.174 0.000 1.098 272 S CA -0.576 57.465 58.200 -0.266 0.000 0.999 272 S CB 2.019 64.707 63.200 -0.852 0.000 1.034 272 S HN 0.796 nan 8.310 nan 0.000 0.483 273 V N 2.070 122.077 119.914 0.155 0.000 2.888 273 V HA 0.995 5.118 4.120 0.004 0.000 0.309 273 V C -0.256 176.116 176.094 0.463 0.000 1.114 273 V CA 0.021 62.532 62.300 0.351 0.000 0.940 273 V CB 1.602 33.534 31.823 0.182 0.000 1.021 273 V HN 1.004 nan 8.190 nan 0.000 0.426 274 G N 3.211 112.237 108.800 0.378 0.000 2.766 274 G HA2 0.776 4.739 3.960 0.004 0.000 0.288 274 G HA3 0.776 4.739 3.960 0.004 0.000 0.288 274 G C -1.103 173.823 174.900 0.045 0.000 1.408 274 G CA -0.125 45.045 45.100 0.117 0.000 0.852 274 G HN 1.815 nan 8.290 nan 0.000 0.487 275 V N -2.183 117.727 119.914 -0.007 0.000 2.656 275 V HA 0.864 4.986 4.120 0.004 0.000 0.307 275 V C -0.913 175.165 176.094 -0.027 0.000 1.051 275 V CA -0.881 61.419 62.300 -0.001 0.000 0.893 275 V CB 1.672 33.497 31.823 0.003 0.000 0.999 275 V HN 0.792 nan 8.190 nan 0.000 0.426 276 E N 3.490 123.681 120.200 -0.015 0.000 2.238 276 E HA 0.580 4.933 4.350 0.004 0.000 0.267 276 E C -1.095 175.505 176.600 -0.001 0.000 0.887 276 E CA -1.155 55.232 56.400 -0.022 0.000 0.769 276 E CB 2.523 32.203 29.700 -0.034 0.000 1.187 276 E HN 0.590 nan 8.360 nan 0.000 0.416 277 K N 0.000 120.398 120.400 -0.004 0.000 2.780 277 K HA 0.000 4.323 4.320 0.004 0.000 0.191 277 K CA 0.000 56.290 56.287 0.005 0.000 0.838 277 K CB 0.000 32.501 32.500 0.001 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543