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 3b9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAKNVVLDHD GNLDDFVAMV LLASNTEKVR LIGALCTDAD CFVENGFNVT DATA SEQUENCE GKIMCLMHNN MNLPLFPIGK SAATAVNPFP KEWRCLAKNM DDMPILNIPE DATA SEQUENCE NVELWDKIKA ENEKYEGQQL LADLVMNSEE KVTICVTGPL SNVAWCIDKY DATA SEQUENCE GEKFTSKVEE CVIMGGAVDV RGNVFLPSTD GTAEWNIYWD PASAKTVFGC DATA SEQUENCE PGLRRIMFSL DSTNTVPVRS PYVQRFGEQT NFLLSILVGT MWAMGGGYAW DATA SEQUENCE DALTAAYVVD QKVANVDPVP IDVVVDKQPN EGATVRTDAE NYPLTFVARN DATA SEQUENCE PEAEFFLDML LRSARAC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 A N 2.515 125.333 122.820 -0.003 0.000 2.483 2 A HA 0.521 4.825 4.320 -0.028 0.000 0.238 2 A C 0.277 177.856 177.584 -0.009 0.000 1.070 2 A CA 0.628 52.662 52.037 -0.006 0.000 0.770 2 A CB -0.153 18.846 19.000 -0.002 0.000 1.008 2 A HN 0.818 nan 8.150 nan 0.000 0.497 3 K N 1.976 122.369 120.400 -0.013 0.000 2.156 3 K HA 0.400 4.703 4.320 -0.028 0.000 0.254 3 K C -0.934 175.653 176.600 -0.021 0.000 0.950 3 K CA -0.957 55.321 56.287 -0.016 0.000 0.849 3 K CB 0.922 33.412 32.500 -0.016 0.000 1.100 3 K HN 0.523 nan 8.250 nan 0.000 0.434 4 N N 1.249 119.935 118.700 -0.024 0.000 2.497 4 N HA 0.154 4.877 4.740 -0.028 0.000 0.268 4 N C -0.920 174.567 175.510 -0.039 0.000 1.171 4 N CA -0.227 52.804 53.050 -0.032 0.000 0.948 4 N CB 1.163 39.632 38.487 -0.030 0.000 1.069 4 N HN 0.360 nan 8.380 nan 0.000 0.460 5 V N 2.039 121.918 119.914 -0.059 0.000 2.789 5 V HA 0.430 4.534 4.120 -0.028 0.000 0.311 5 V C -0.175 175.862 176.094 -0.095 0.000 1.073 5 V CA -0.842 61.422 62.300 -0.061 0.000 0.921 5 V CB 2.403 34.192 31.823 -0.057 0.000 1.009 5 V HN 0.263 nan 8.190 nan 0.000 0.426 6 V N 4.871 124.748 119.914 -0.062 0.000 2.495 6 V HA 0.491 4.595 4.120 -0.028 0.000 0.298 6 V C -0.564 175.511 176.094 -0.032 0.000 1.031 6 V CA -0.652 61.609 62.300 -0.064 0.000 0.871 6 V CB 1.803 33.618 31.823 -0.014 0.000 0.988 6 V HN 0.672 nan 8.190 nan 0.000 0.432 7 L N 4.306 125.507 121.223 -0.036 0.000 2.264 7 L HA 0.609 4.933 4.340 -0.028 0.000 0.289 7 L C -0.432 176.486 176.870 0.080 0.000 1.044 7 L CA 0.259 55.116 54.840 0.027 0.000 0.807 7 L CB 1.153 43.231 42.059 0.031 0.000 1.192 7 L HN 0.693 nan 8.230 nan 0.000 0.425 8 D N 3.926 124.363 120.400 0.061 0.000 2.472 8 D HA 0.307 4.930 4.640 -0.028 0.000 0.234 8 D C -0.774 175.533 176.300 0.013 0.000 1.088 8 D CA -0.103 53.907 54.000 0.017 0.000 0.882 8 D CB 0.303 41.116 40.800 0.021 0.000 1.037 8 D HN 0.758 nan 8.370 nan 0.000 0.520 9 H N -0.085 118.934 119.070 -0.086 0.000 2.864 9 H HA 0.612 5.152 4.556 -0.026 0.000 0.354 9 H C -0.617 174.585 175.328 -0.209 0.000 1.208 9 H CA -0.838 55.114 56.048 -0.159 0.000 1.191 9 H CB 1.298 30.938 29.762 -0.204 0.000 1.889 9 H HN 0.016 nan 8.280 nan 0.000 0.574 10 D N -0.463 119.838 120.400 -0.164 0.000 2.650 10 D HA 0.170 4.793 4.640 -0.028 0.000 0.265 10 D C 0.969 177.123 176.300 -0.243 0.000 1.339 10 D CA -0.062 53.760 54.000 -0.296 0.000 0.816 10 D CB -0.237 40.300 40.800 -0.439 0.000 1.091 10 D HN 1.200 nan 8.370 nan 0.000 0.483 11 G N 0.708 109.451 108.800 -0.094 0.000 2.179 11 G HA2 -0.322 3.621 3.960 -0.028 0.000 0.257 11 G HA3 -0.322 3.621 3.960 -0.028 0.000 0.257 11 G C 0.117 174.805 174.900 -0.354 0.000 1.010 11 G CA 0.172 45.060 45.100 -0.353 0.000 0.736 11 G HN 0.535 nan 8.290 nan 0.000 0.513 12 N N -0.942 117.516 118.700 -0.403 0.000 2.405 12 N HA 0.472 5.195 4.740 -0.028 0.000 0.269 12 N C 2.024 177.424 175.510 -0.184 0.000 1.249 12 N CA -0.307 52.605 53.050 -0.230 0.000 0.974 12 N CB 0.594 38.942 38.487 -0.232 0.000 1.204 12 N HN 0.039 nan 8.380 nan 0.000 0.565 13 L N 0.169 121.389 121.223 -0.005 0.000 2.046 13 L HA -0.189 4.135 4.340 -0.028 0.000 0.208 13 L C 1.948 178.790 176.870 -0.047 0.000 1.077 13 L CA 1.141 56.012 54.840 0.051 0.000 0.747 13 L CB -0.511 41.593 42.059 0.075 0.000 0.896 13 L HN 0.647 nan 8.230 nan 0.000 0.432 14 D N -0.509 119.913 120.400 0.037 0.000 2.219 14 D HA -0.205 4.419 4.640 -0.028 0.000 0.205 14 D C 1.363 177.619 176.300 -0.073 0.000 0.970 14 D CA 1.299 55.340 54.000 0.068 0.000 0.851 14 D CB -0.484 40.562 40.800 0.409 0.000 0.943 14 D HN 0.340 nan 8.370 nan 0.000 0.488 15 D N -0.270 119.997 120.400 -0.221 0.000 2.123 15 D HA -0.124 4.499 4.640 -0.028 0.000 0.196 15 D C 1.528 177.533 176.300 -0.492 0.000 0.992 15 D CA 0.999 54.757 54.000 -0.403 0.000 0.833 15 D CB -0.307 40.117 40.800 -0.627 0.000 0.954 15 D HN 0.197 nan 8.370 nan 0.000 0.455 16 F N 0.131 119.929 119.950 -0.254 0.000 2.293 16 F HA -0.022 4.490 4.527 -0.026 0.000 0.297 16 F C 2.271 177.907 175.800 -0.272 0.000 1.089 16 F CA 0.236 58.064 58.000 -0.287 0.000 1.377 16 F CB -0.756 38.091 39.000 -0.256 0.000 1.051 16 F HN -0.131 nan 8.300 nan 0.000 0.511 17 V N 0.170 119.983 119.914 -0.167 0.000 2.343 17 V HA -0.304 3.799 4.120 -0.028 0.000 0.247 17 V C 2.657 178.685 176.094 -0.109 0.000 1.051 17 V CA 1.738 63.872 62.300 -0.276 0.000 1.036 17 V CB -1.446 30.002 31.823 -0.624 0.000 0.654 17 V HN 0.336 nan 8.190 nan 0.000 0.451 18 A N -0.339 122.440 122.820 -0.069 0.000 1.883 18 A HA -0.322 3.981 4.320 -0.028 0.000 0.217 18 A C 2.311 179.870 177.584 -0.042 0.000 1.186 18 A CA 2.585 54.608 52.037 -0.024 0.000 0.624 18 A CB -0.577 18.401 19.000 -0.037 0.000 0.822 18 A HN 0.529 nan 8.150 nan 0.000 0.444 19 M N -0.310 119.243 119.600 -0.077 0.000 2.080 19 M HA -0.155 4.309 4.480 -0.028 0.000 0.260 19 M C 1.967 178.256 176.300 -0.018 0.000 1.068 19 M CA 2.194 57.466 55.300 -0.046 0.000 1.109 19 M CB -0.270 32.314 32.600 -0.026 0.000 1.342 19 M HN 0.222 nan 8.290 nan 0.000 0.405 20 V N 0.972 120.867 119.914 -0.033 0.000 2.343 20 V HA -0.301 3.803 4.120 -0.028 0.000 0.247 20 V C 2.396 178.477 176.094 -0.022 0.000 1.051 20 V CA 1.747 64.026 62.300 -0.036 0.000 1.036 20 V CB -0.740 31.036 31.823 -0.078 0.000 0.654 20 V HN 0.534 nan 8.190 nan 0.000 0.451 21 L N -0.909 120.306 121.223 -0.014 0.000 2.012 21 L HA -0.217 4.107 4.340 -0.028 0.000 0.210 21 L C 2.407 179.279 176.870 0.003 0.000 1.073 21 L CA 1.686 56.531 54.840 0.007 0.000 0.748 21 L CB -0.417 41.674 42.059 0.052 0.000 0.891 21 L HN 0.301 nan 8.230 nan 0.000 0.431 22 L N -0.868 120.354 121.223 -0.003 0.000 1.994 22 L HA -0.201 4.123 4.340 -0.028 0.000 0.208 22 L C 2.807 179.667 176.870 -0.016 0.000 1.071 22 L CA 1.308 56.139 54.840 -0.014 0.000 0.745 22 L CB -0.733 41.305 42.059 -0.034 0.000 0.892 22 L HN 0.242 nan 8.230 nan 0.000 0.431 23 A N -1.105 121.711 122.820 -0.006 0.000 1.969 23 A HA -0.205 4.099 4.320 -0.028 0.000 0.218 23 A C 2.499 180.096 177.584 0.022 0.000 1.169 23 A CA 1.879 53.930 52.037 0.022 0.000 0.635 23 A CB -0.577 18.466 19.000 0.073 0.000 0.810 23 A HN 0.382 nan 8.150 nan 0.000 0.445 24 S N 0.004 115.707 115.700 0.005 0.000 2.453 24 S HA -0.034 4.419 4.470 -0.028 0.000 0.231 24 S C 0.741 175.334 174.600 -0.011 0.000 1.005 24 S CA 0.326 58.523 58.200 -0.005 0.000 0.949 24 S CB -0.461 62.726 63.200 -0.021 0.000 0.774 24 S HN 0.552 nan 8.310 nan 0.000 0.510 25 N N 2.248 120.942 118.700 -0.010 0.000 3.271 25 N HA 0.098 4.822 4.740 -0.028 0.000 0.303 25 N C 0.850 176.357 175.510 -0.006 0.000 1.415 25 N CA 0.412 53.454 53.050 -0.012 0.000 1.159 25 N CB 0.979 39.458 38.487 -0.013 0.000 1.432 25 N HN 0.578 nan 8.380 nan 0.000 0.521 26 T N -2.222 112.332 114.554 -0.001 0.000 2.915 26 T HA -0.058 4.276 4.350 -0.028 0.000 0.269 26 T C 1.416 176.117 174.700 0.003 0.000 1.071 26 T CA 0.825 62.928 62.100 0.006 0.000 1.132 26 T CB 0.217 69.094 68.868 0.015 0.000 0.878 26 T HN 0.092 nan 8.240 nan 0.000 0.479 27 E N 1.422 121.621 120.200 -0.001 0.000 2.110 27 E HA -0.065 4.268 4.350 -0.028 0.000 0.193 27 E C 2.092 178.691 176.600 -0.002 0.000 0.988 27 E CA 0.996 57.395 56.400 -0.001 0.000 0.804 27 E CB -0.052 29.646 29.700 -0.003 0.000 0.745 27 E HN 0.512 nan 8.360 nan 0.000 0.458 28 K N -0.218 120.180 120.400 -0.004 0.000 2.313 28 K HA 0.179 4.482 4.320 -0.028 0.000 0.197 28 K C 0.473 177.068 176.600 -0.009 0.000 1.061 28 K CA 0.145 56.429 56.287 -0.006 0.000 0.980 28 K CB 1.034 33.532 32.500 -0.004 0.000 0.888 28 K HN -0.094 nan 8.250 nan 0.000 0.502 29 V N 2.307 122.215 119.914 -0.010 0.000 2.531 29 V HA 0.340 4.443 4.120 -0.028 0.000 0.301 29 V C -0.467 175.616 176.094 -0.019 0.000 1.034 29 V CA -0.982 61.308 62.300 -0.018 0.000 0.865 29 V CB 2.298 34.109 31.823 -0.021 0.000 0.995 29 V HN 0.067 nan 8.190 nan 0.000 0.424 30 R N 4.272 124.757 120.500 -0.026 0.000 2.215 30 R HA 0.467 4.790 4.340 -0.028 0.000 0.337 30 R C -1.117 175.141 176.300 -0.071 0.000 1.010 30 R CA -0.780 55.305 56.100 -0.025 0.000 0.871 30 R CB 0.936 31.230 30.300 -0.010 0.000 1.134 30 R HN 0.578 nan 8.270 nan 0.000 0.477 31 L N 7.699 128.852 121.223 -0.116 0.000 2.342 31 L HA 0.195 4.519 4.340 -0.028 0.000 0.285 31 L C 0.677 177.332 176.870 -0.359 0.000 1.095 31 L CA 0.307 54.967 54.840 -0.300 0.000 0.843 31 L CB 0.809 42.608 42.059 -0.433 0.000 1.201 31 L HN 0.766 nan 8.230 nan 0.000 0.445 32 I N 1.582 121.994 120.570 -0.263 0.000 3.956 32 I HA 0.636 4.790 4.170 -0.028 0.000 0.333 32 I C 0.669 176.733 176.117 -0.088 0.000 1.302 32 I CA 0.139 61.374 61.300 -0.109 0.000 1.122 32 I CB -0.035 37.942 38.000 -0.038 0.000 1.013 32 I HN 0.586 nan 8.210 nan 0.000 0.405 33 G N 0.765 109.390 108.800 -0.292 0.000 2.368 33 G HA2 0.668 4.611 3.960 -0.028 0.000 0.293 33 G HA3 0.668 4.611 3.960 -0.028 0.000 0.293 33 G C -2.083 172.749 174.900 -0.113 0.000 1.467 33 G CA -0.168 44.896 45.100 -0.060 0.000 0.804 33 G HN 0.437 nan 8.290 nan 0.000 0.535 34 A N -0.659 122.247 122.820 0.144 0.000 2.572 34 A HA 0.906 5.209 4.320 -0.028 0.000 0.295 34 A C -1.786 175.889 177.584 0.153 0.000 1.072 34 A CA -0.627 51.511 52.037 0.168 0.000 0.691 34 A CB 2.138 21.345 19.000 0.343 0.000 1.291 34 A HN 2.029 nan 8.150 nan 0.000 0.404 35 L N 0.789 122.055 121.223 0.071 0.000 2.381 35 L HA 0.825 5.148 4.340 -0.028 0.000 0.268 35 L C -1.077 175.653 176.870 -0.234 0.000 0.997 35 L CA -0.336 54.493 54.840 -0.018 0.000 0.818 35 L CB 1.755 43.788 42.059 -0.043 0.000 1.310 35 L HN 0.766 nan 8.230 nan 0.000 0.416 36 C N 2.010 121.179 119.300 -0.218 0.000 2.379 36 C HA 0.826 5.270 4.460 -0.028 0.000 0.323 36 C C 0.128 174.983 174.990 -0.224 0.000 1.262 36 C CA -0.580 58.200 59.018 -0.397 0.000 1.581 36 C CB 1.142 28.803 27.740 -0.132 0.000 2.221 36 C HN 0.875 nan 8.230 nan 0.000 0.497 37 T N 0.717 115.106 114.554 -0.275 0.000 2.888 37 T HA 0.215 4.549 4.350 -0.028 0.000 0.284 37 T C -0.036 174.543 174.700 -0.202 0.000 1.017 37 T CA -0.101 61.872 62.100 -0.211 0.000 1.022 37 T CB 1.311 70.011 68.868 -0.279 0.000 1.013 37 T HN 0.700 nan 8.240 nan 0.000 0.465 38 D N 1.531 121.887 120.400 -0.074 0.000 2.982 38 D HA 0.404 5.027 4.640 -0.028 0.000 0.238 38 D C 0.809 177.120 176.300 0.018 0.000 1.168 38 D CA -0.192 53.816 54.000 0.014 0.000 0.947 38 D CB -0.356 40.532 40.800 0.146 0.000 1.147 38 D HN 0.576 nan 8.370 nan 0.000 0.450 39 A N 0.209 122.829 122.820 -0.334 0.000 2.579 39 A HA 0.127 4.431 4.320 -0.028 0.000 0.220 39 A C 1.318 178.599 177.584 -0.506 0.000 2.352 39 A CA -0.169 51.525 52.037 -0.571 0.000 1.183 39 A CB -0.150 18.046 19.000 -1.340 0.000 1.311 39 A HN 0.196 nan 8.150 nan 0.000 0.534 40 D N 0.119 119.923 120.400 -0.993 0.000 2.676 40 D HA 0.285 4.908 4.640 -0.028 0.000 0.239 40 D C -0.284 175.682 176.300 -0.556 0.000 1.213 40 D CA 0.410 53.763 54.000 -1.079 0.000 0.835 40 D CB -0.616 39.271 40.800 -1.523 0.000 1.009 40 D HN 0.605 nan 8.370 nan 0.000 0.479 41 C N -2.133 116.891 119.300 -0.460 0.000 3.275 41 C HA 0.600 5.043 4.460 -0.028 0.000 0.340 41 C C -1.019 173.721 174.990 -0.417 0.000 1.366 41 C CA -1.365 57.449 59.018 -0.340 0.000 1.227 41 C CB 0.156 27.821 27.740 -0.125 0.000 1.512 41 C HN -0.027 nan 8.230 nan 0.000 0.461 42 F N 1.565 121.542 119.950 0.045 0.000 2.411 42 F HA 0.455 4.965 4.527 -0.029 0.000 0.355 42 F C 1.369 177.215 175.800 0.076 0.000 1.117 42 F CA -0.030 58.007 58.000 0.061 0.000 1.139 42 F CB 1.329 40.368 39.000 0.065 0.000 1.120 42 F HN 0.640 nan 8.300 nan 0.000 0.493 43 V N 2.822 122.858 119.914 0.203 0.000 2.469 43 V HA -0.272 3.832 4.120 -0.028 0.000 0.251 43 V C 2.206 178.423 176.094 0.204 0.000 1.064 43 V CA 2.334 64.718 62.300 0.141 0.000 1.066 43 V CB -0.155 31.711 31.823 0.072 0.000 0.667 43 V HN 0.839 nan 8.190 nan 0.000 0.461 44 E N 0.656 120.980 120.200 0.207 0.000 2.110 44 E HA -0.186 4.147 4.350 -0.028 0.000 0.193 44 E C 1.946 178.739 176.600 0.322 0.000 0.988 44 E CA 1.797 58.342 56.400 0.242 0.000 0.804 44 E CB -0.306 29.496 29.700 0.171 0.000 0.745 44 E HN 0.701 nan 8.360 nan 0.000 0.458 45 N N -0.322 118.542 118.700 0.274 0.000 2.171 45 N HA -0.070 4.654 4.740 -0.028 0.000 0.184 45 N C 1.826 177.492 175.510 0.258 0.000 1.021 45 N CA 1.306 54.500 53.050 0.240 0.000 0.854 45 N CB -0.818 37.809 38.487 0.233 0.000 0.994 45 N HN 0.313 nan 8.380 nan 0.000 0.426 46 G N 0.491 109.481 108.800 0.318 0.000 2.422 46 G HA2 -0.246 3.697 3.960 -0.028 0.000 0.218 46 G HA3 -0.246 3.697 3.960 -0.028 0.000 0.218 46 G C 1.389 176.554 174.900 0.443 0.000 1.146 46 G CA 0.273 45.647 45.100 0.455 0.000 0.769 46 G HN 0.272 nan 8.290 nan 0.000 0.547 47 F N 2.191 122.265 119.950 0.206 0.000 2.095 47 F HA -0.093 4.419 4.527 -0.026 0.000 0.298 47 F C 2.409 178.296 175.800 0.146 0.000 1.104 47 F CA 1.799 59.918 58.000 0.200 0.000 1.232 47 F CB -0.241 38.886 39.000 0.212 0.000 0.987 47 F HN 0.050 nan 8.300 nan 0.000 0.475 48 N N 0.398 119.182 118.700 0.140 0.000 2.142 48 N HA -0.139 4.585 4.740 -0.028 0.000 0.186 48 N C 2.062 177.334 175.510 -0.397 0.000 1.023 48 N CA 1.640 54.657 53.050 -0.056 0.000 0.852 48 N CB -0.590 38.007 38.487 0.183 0.000 0.998 48 N HN 0.257 nan 8.380 nan 0.000 0.424 49 V N 1.170 120.918 119.914 -0.277 0.000 2.358 49 V HA -0.188 3.915 4.120 -0.028 0.000 0.246 49 V C 2.179 177.922 176.094 -0.585 0.000 1.047 49 V CA 1.701 63.687 62.300 -0.523 0.000 1.035 49 V CB -0.957 30.392 31.823 -0.790 0.000 0.658 49 V HN 0.337 nan 8.190 nan 0.000 0.452 50 T N 0.476 114.854 114.554 -0.294 0.000 2.684 50 T HA -0.167 4.167 4.350 -0.028 0.000 0.267 50 T C 1.933 176.300 174.700 -0.554 0.000 1.036 50 T CA 1.704 63.700 62.100 -0.173 0.000 1.148 50 T CB -0.751 68.212 68.868 0.158 0.000 0.863 50 T HN 0.618 nan 8.240 nan 0.000 0.436 51 G N 1.528 109.643 108.800 -1.143 0.000 2.421 51 G HA2 -0.210 3.734 3.960 -0.028 0.000 0.216 51 G HA3 -0.210 3.734 3.960 -0.028 0.000 0.216 51 G C 1.618 175.697 174.900 -1.368 0.000 1.171 51 G CA 0.731 44.602 45.100 -2.049 0.000 0.775 51 G HN 0.436 nan 8.290 nan 0.000 0.543 52 K N -0.175 119.535 120.400 -1.150 0.000 2.097 52 K HA 0.077 4.381 4.320 -0.028 0.000 0.205 52 K C 2.442 178.800 176.600 -0.404 0.000 1.050 52 K CA 0.772 56.681 56.287 -0.630 0.000 0.938 52 K CB -0.196 32.024 32.500 -0.466 0.000 0.718 52 K HN 0.334 nan 8.250 nan 0.000 0.442 53 I N 1.071 121.396 120.570 -0.407 0.000 2.202 53 I HA -0.295 3.859 4.170 -0.028 0.000 0.242 53 I C 2.661 178.667 176.117 -0.186 0.000 1.091 53 I CA 1.115 62.257 61.300 -0.263 0.000 1.368 53 I CB -0.193 37.662 38.000 -0.242 0.000 1.058 53 I HN 0.239 nan 8.210 nan 0.000 0.410 54 M N 0.199 119.658 119.600 -0.235 0.000 2.108 54 M HA -0.274 4.190 4.480 -0.028 0.000 0.261 54 M C 2.466 178.685 176.300 -0.135 0.000 1.066 54 M CA 2.040 57.224 55.300 -0.193 0.000 1.107 54 M CB -0.230 32.104 32.600 -0.444 0.000 1.356 54 M HN 0.358 nan 8.290 nan 0.000 0.406 55 C N 0.233 119.432 119.300 -0.167 0.000 2.446 55 C HA -0.096 4.348 4.460 -0.028 0.000 0.277 55 C C 2.623 177.617 174.990 0.006 0.000 1.275 55 C CA 0.812 59.804 59.018 -0.042 0.000 1.727 55 C CB -1.189 26.543 27.740 -0.014 0.000 2.010 55 C HN 0.731 nan 8.230 nan 0.000 0.486 56 L N 0.375 121.568 121.223 -0.051 0.000 2.013 56 L HA -0.241 4.082 4.340 -0.028 0.000 0.212 56 L C 2.457 179.323 176.870 -0.007 0.000 1.073 56 L CA 1.980 56.799 54.840 -0.035 0.000 0.753 56 L CB -0.290 41.727 42.059 -0.070 0.000 0.890 56 L HN 0.339 nan 8.230 nan 0.000 0.432 57 M N -1.725 117.875 119.600 -0.001 0.000 2.254 57 M HA -0.187 4.276 4.480 -0.028 0.000 0.265 57 M C 2.216 178.545 176.300 0.049 0.000 1.066 57 M CA 1.463 56.776 55.300 0.023 0.000 1.123 57 M CB -0.574 32.047 32.600 0.034 0.000 1.388 57 M HN 0.386 nan 8.290 nan 0.000 0.425 58 H N 1.009 120.069 119.070 -0.017 0.000 2.353 58 H HA -0.094 4.445 4.556 -0.028 0.000 0.300 58 H C 1.684 177.012 175.328 -0.001 0.000 1.090 58 H CA 1.882 57.926 56.048 -0.006 0.000 1.327 58 H CB 0.058 29.807 29.762 -0.022 0.000 1.383 58 H HN 0.244 nan 8.280 nan 0.000 0.508 59 N N -0.197 118.487 118.700 -0.027 0.000 2.457 59 N HA -0.063 4.660 4.740 -0.028 0.000 0.180 59 N C 0.717 176.182 175.510 -0.076 0.000 1.050 59 N CA 0.712 53.721 53.050 -0.069 0.000 0.906 59 N CB 0.097 38.593 38.487 0.015 0.000 0.968 59 N HN 0.520 nan 8.380 nan 0.000 0.445 60 N N -0.219 118.450 118.700 -0.052 0.000 2.257 60 N HA 0.144 4.868 4.740 -0.028 0.000 0.200 60 N C 0.868 176.364 175.510 -0.023 0.000 1.163 60 N CA 0.290 53.323 53.050 -0.029 0.000 0.891 60 N CB 0.842 39.325 38.487 -0.005 0.000 1.067 60 N HN 0.343 nan 8.380 nan 0.000 0.497 61 M N -2.011 117.568 119.600 -0.035 0.000 2.449 61 M HA 0.387 4.851 4.480 -0.028 0.000 0.410 61 M C -0.780 175.496 176.300 -0.040 0.000 1.079 61 M CA -0.184 55.102 55.300 -0.022 0.000 0.922 61 M CB 0.518 33.120 32.600 0.004 0.000 1.676 61 M HN -0.307 nan 8.290 nan 0.000 0.572 62 N N 1.544 120.179 118.700 -0.109 0.000 2.741 62 N HA -0.152 4.572 4.740 -0.028 0.000 0.251 62 N C -0.450 175.051 175.510 -0.015 0.000 1.112 62 N CA 0.694 53.656 53.050 -0.146 0.000 0.750 62 N CB -1.496 36.941 38.487 -0.084 0.000 1.119 62 N HN 0.634 nan 8.380 nan 0.000 0.561 63 L N 1.563 122.817 121.223 0.051 0.000 2.584 63 L HA 0.204 4.528 4.340 -0.028 0.000 0.272 63 L C -1.804 175.242 176.870 0.293 0.000 1.195 63 L CA -0.530 54.403 54.840 0.154 0.000 0.920 63 L CB 0.208 42.364 42.059 0.162 0.000 1.173 63 L HN -0.062 nan 8.230 nan 0.000 0.489 64 P HA 0.101 nan 4.420 nan 0.000 0.268 64 P C -0.625 176.807 177.300 0.220 0.000 1.205 64 P CA -0.145 63.110 63.100 0.259 0.000 0.771 64 P CB 0.468 32.280 31.700 0.188 0.000 0.858 65 L N 3.685 124.918 121.223 0.016 0.000 2.467 65 L HA 0.306 4.630 4.340 -0.028 0.000 0.270 65 L C 0.436 177.309 176.870 0.006 0.000 1.205 65 L CA 0.234 54.969 54.840 -0.176 0.000 0.828 65 L CB -0.382 41.501 42.059 -0.294 0.000 1.101 65 L HN 0.415 nan 8.230 nan 0.000 0.479 66 F N 0.393 120.364 119.950 0.035 0.000 2.643 66 F HA 0.715 5.225 4.527 -0.029 0.000 0.314 66 F C -2.808 173.043 175.800 0.085 0.000 1.096 66 F CA -3.274 54.755 58.000 0.049 0.000 0.953 66 F CB 0.078 39.099 39.000 0.034 0.000 1.345 66 F HN 0.120 nan 8.300 nan 0.000 0.468 67 P HA 0.376 nan 4.420 nan 0.000 0.271 67 P C -0.829 176.648 177.300 0.295 0.000 1.216 67 P CA 0.186 63.415 63.100 0.215 0.000 0.776 67 P CB 0.788 32.400 31.700 -0.147 0.000 0.881 68 I N 1.866 122.653 120.570 0.361 0.000 2.447 68 I HA 0.543 4.697 4.170 -0.028 0.000 0.287 68 I C 0.590 177.028 176.117 0.536 0.000 1.023 68 I CA -0.407 61.137 61.300 0.407 0.000 1.083 68 I CB 2.265 40.477 38.000 0.352 0.000 1.245 68 I HN 0.339 nan 8.210 nan 0.000 0.434 69 G N 4.660 113.670 108.800 0.349 0.000 2.481 69 G HA2 0.603 4.546 3.960 -0.028 0.000 0.315 69 G HA3 0.603 4.546 3.960 -0.028 0.000 0.315 69 G C -1.141 173.865 174.900 0.178 0.000 1.231 69 G CA -0.685 44.585 45.100 0.285 0.000 0.968 69 G HN 0.455 nan 8.290 nan 0.000 0.482 70 K N 0.862 121.284 120.400 0.037 0.000 2.213 70 K HA 0.429 4.732 4.320 -0.028 0.000 0.270 70 K C 0.036 176.593 176.600 -0.071 0.000 1.002 70 K CA -0.336 55.922 56.287 -0.049 0.000 0.868 70 K CB 1.796 34.185 32.500 -0.185 0.000 1.093 70 K HN 0.425 nan 8.250 nan 0.000 0.454 71 S N 1.626 117.277 115.700 -0.081 0.000 2.565 71 S HA 0.222 4.675 4.470 -0.028 0.000 0.276 71 S C 0.904 175.454 174.600 -0.083 0.000 1.326 71 S CA -0.452 57.679 58.200 -0.114 0.000 1.045 71 S CB 1.000 64.133 63.200 -0.111 0.000 0.918 71 S HN 0.698 nan 8.310 nan 0.000 0.505 72 A N 3.940 126.687 122.820 -0.121 0.000 2.238 72 A HA 0.524 4.828 4.320 -0.028 0.000 0.208 72 A C 1.091 178.668 177.584 -0.012 0.000 1.177 72 A CA 0.393 52.389 52.037 -0.068 0.000 0.804 72 A CB -0.887 18.056 19.000 -0.095 0.000 0.823 72 A HN 1.197 nan 8.150 nan 0.000 0.482 73 A N 0.361 123.187 122.820 0.011 0.000 2.540 73 A HA 0.443 4.746 4.320 -0.028 0.000 0.239 73 A C 0.494 178.213 177.584 0.225 0.000 1.061 73 A CA 0.618 52.732 52.037 0.128 0.000 0.758 73 A CB -0.197 18.934 19.000 0.219 0.000 0.991 73 A HN 0.324 nan 8.150 nan 0.000 0.502 74 T N 1.879 116.499 114.554 0.110 0.000 2.855 74 T HA 0.597 4.931 4.350 -0.028 0.000 0.281 74 T C 0.470 174.924 174.700 -0.410 0.000 1.007 74 T CA 0.289 62.378 62.100 -0.018 0.000 1.009 74 T CB 1.572 70.410 68.868 -0.050 0.000 0.983 74 T HN 1.155 nan 8.240 nan 0.000 0.455 75 A N 2.161 124.513 122.820 -0.781 0.000 2.498 75 A HA 0.349 4.652 4.320 -0.028 0.000 0.239 75 A C 1.397 178.484 177.584 -0.828 0.000 1.068 75 A CA -0.394 50.691 52.037 -1.587 0.000 0.766 75 A CB -0.011 18.271 19.000 -1.197 0.000 1.003 75 A HN 0.755 nan 8.150 nan 0.000 0.497 76 V N 2.130 121.570 119.914 -0.790 0.000 2.379 76 V HA -0.069 4.035 4.120 -0.028 0.000 0.243 76 V C 0.632 176.438 176.094 -0.479 0.000 1.035 76 V CA 1.917 63.931 62.300 -0.478 0.000 1.035 76 V CB -0.723 30.879 31.823 -0.368 0.000 0.673 76 V HN 0.886 nan 8.190 nan 0.000 0.457 77 N N 0.341 118.677 118.700 -0.606 0.000 2.617 77 N HA 0.388 5.112 4.740 -0.028 0.000 0.263 77 N C -3.070 172.306 175.510 -0.224 0.000 1.074 77 N CA -1.205 51.577 53.050 -0.446 0.000 0.841 77 N CB 1.986 39.970 38.487 -0.839 0.000 1.221 77 N HN 0.182 nan 8.380 nan 0.000 0.529 78 P HA 0.021 nan 4.420 nan 0.000 0.269 78 P C -0.424 177.085 177.300 0.349 0.000 1.209 78 P CA 0.025 63.238 63.100 0.189 0.000 0.776 78 P CB 0.469 32.247 31.700 0.130 0.000 0.876 79 F N 2.937 123.060 119.950 0.289 0.000 2.545 79 F HA 0.134 4.645 4.527 -0.026 0.000 0.348 79 F C -1.266 174.267 175.800 -0.445 0.000 1.163 79 F CA -1.015 56.778 58.000 -0.345 0.000 1.331 79 F CB -0.752 38.070 39.000 -0.297 0.000 1.138 79 F HN 0.258 nan 8.300 nan 0.000 0.602 80 P HA 0.106 nan 4.420 nan 0.000 0.268 80 P C 0.310 177.380 177.300 -0.385 0.000 1.204 80 P CA 0.228 62.947 63.100 -0.635 0.000 0.768 80 P CB 0.511 31.410 31.700 -1.333 0.000 0.842 81 K N 2.912 123.211 120.400 -0.168 0.000 2.152 81 K HA -0.220 4.084 4.320 -0.028 0.000 0.206 81 K C 1.544 178.161 176.600 0.029 0.000 1.048 81 K CA 1.950 58.236 56.287 -0.002 0.000 0.933 81 K CB -1.381 31.184 32.500 0.109 0.000 0.721 81 K HN 0.583 nan 8.250 nan 0.000 0.447 82 E N -0.913 119.267 120.200 -0.033 0.000 2.268 82 E HA -0.092 4.241 4.350 -0.028 0.000 0.195 82 E C 1.658 178.421 176.600 0.272 0.000 0.995 82 E CA 1.087 57.550 56.400 0.105 0.000 0.836 82 E CB -0.065 29.699 29.700 0.107 0.000 0.763 82 E HN 0.829 nan 8.360 nan 0.000 0.491 83 W N 0.255 121.532 121.300 -0.037 0.000 2.812 83 W HA 0.221 4.865 4.660 -0.027 0.000 0.263 83 W C 1.434 177.861 176.519 -0.155 0.000 1.284 83 W CA -0.186 57.106 57.345 -0.088 0.000 1.430 83 W CB -0.417 28.955 29.460 -0.146 0.000 1.088 83 W HN 0.033 nan 8.180 nan 0.000 0.623 84 R N 0.438 120.927 120.500 -0.019 0.000 2.307 84 R HA -0.039 4.284 4.340 -0.028 0.000 0.199 84 R C 1.819 178.027 176.300 -0.153 0.000 1.000 84 R CA 1.273 57.190 56.100 -0.305 0.000 1.023 84 R CB -0.651 29.181 30.300 -0.780 0.000 0.908 84 R HN 0.176 nan 8.270 nan 0.000 0.473 85 C N -1.405 117.969 119.300 0.123 0.000 2.562 85 C HA 0.255 4.698 4.460 -0.028 0.000 0.266 85 C C 2.074 177.170 174.990 0.177 0.000 1.382 85 C CA -0.509 58.670 59.018 0.268 0.000 1.742 85 C CB -1.025 26.875 27.740 0.267 0.000 1.812 85 C HN 0.328 nan 8.230 nan 0.000 0.559 86 L N 1.666 122.961 121.223 0.120 0.000 2.083 86 L HA -0.060 4.264 4.340 -0.028 0.000 0.209 86 L C 3.085 180.031 176.870 0.128 0.000 1.083 86 L CA 1.547 56.452 54.840 0.108 0.000 0.752 86 L CB -0.551 41.559 42.059 0.086 0.000 0.899 86 L HN 0.415 nan 8.230 nan 0.000 0.433 87 A N -0.044 122.876 122.820 0.167 0.000 1.972 87 A HA -0.243 4.060 4.320 -0.028 0.000 0.219 87 A C 2.277 179.937 177.584 0.128 0.000 1.169 87 A CA 1.846 54.009 52.037 0.209 0.000 0.635 87 A CB -0.342 18.836 19.000 0.296 0.000 0.810 87 A HN 0.235 nan 8.150 nan 0.000 0.446 88 K N 0.972 121.465 120.400 0.155 0.000 2.026 88 K HA -0.136 4.167 4.320 -0.028 0.000 0.208 88 K C 1.683 178.325 176.600 0.069 0.000 1.048 88 K CA 1.952 58.312 56.287 0.122 0.000 0.929 88 K CB -0.418 32.173 32.500 0.151 0.000 0.713 88 K HN 0.494 nan 8.250 nan 0.000 0.439 89 N N 0.164 118.905 118.700 0.069 0.000 2.069 89 N HA -0.170 4.554 4.740 -0.028 0.000 0.191 89 N C 1.617 177.126 175.510 -0.001 0.000 1.031 89 N CA 1.620 54.693 53.050 0.038 0.000 0.852 89 N CB -0.255 38.260 38.487 0.046 0.000 1.018 89 N HN 0.217 nan 8.380 nan 0.000 0.423 90 M N 1.029 120.618 119.600 -0.019 0.000 2.159 90 M HA -0.123 4.341 4.480 -0.028 0.000 0.263 90 M C 1.520 177.746 176.300 -0.124 0.000 1.063 90 M CA 1.106 56.346 55.300 -0.099 0.000 1.110 90 M CB -1.220 31.271 32.600 -0.180 0.000 1.374 90 M HN 0.043 nan 8.290 nan 0.000 0.411 91 D N 0.529 120.878 120.400 -0.084 0.000 2.265 91 D HA -0.156 4.467 4.640 -0.028 0.000 0.208 91 D C 0.856 177.127 176.300 -0.047 0.000 0.977 91 D CA 1.040 54.996 54.000 -0.073 0.000 0.871 91 D CB 0.059 40.854 40.800 -0.007 0.000 0.925 91 D HN 0.248 nan 8.370 nan 0.000 0.485 92 D N -0.835 119.546 120.400 -0.032 0.000 2.369 92 D HA 0.023 4.646 4.640 -0.028 0.000 0.211 92 D C 0.337 176.618 176.300 -0.032 0.000 1.077 92 D CA -0.122 53.866 54.000 -0.020 0.000 0.842 92 D CB 0.048 40.847 40.800 -0.002 0.000 0.947 92 D HN 0.211 nan 8.370 nan 0.000 0.509 93 M N 1.055 120.623 119.600 -0.053 0.000 2.238 93 M HA 0.076 4.540 4.480 -0.028 0.000 0.350 93 M C -1.345 174.923 176.300 -0.055 0.000 1.321 93 M CA -1.694 53.572 55.300 -0.057 0.000 1.097 93 M CB 0.652 33.203 32.600 -0.082 0.000 1.713 93 M HN -0.256 nan 8.290 nan 0.000 0.455 94 P HA -0.180 nan 4.420 nan 0.000 0.216 94 P C 1.498 178.770 177.300 -0.047 0.000 1.154 94 P CA 1.104 64.182 63.100 -0.037 0.000 0.865 94 P CB 0.001 31.684 31.700 -0.029 0.000 0.789 95 I N -1.326 119.209 120.570 -0.057 0.000 2.423 95 I HA -0.179 3.974 4.170 -0.028 0.000 0.254 95 I C 1.652 177.720 176.117 -0.081 0.000 1.151 95 I CA 1.582 62.843 61.300 -0.065 0.000 1.421 95 I CB -0.564 37.393 38.000 -0.072 0.000 1.079 95 I HN -0.123 nan 8.210 nan 0.000 0.431 96 L N -0.034 121.130 121.223 -0.098 0.000 2.607 96 L HA 0.181 4.504 4.340 -0.028 0.000 0.228 96 L C 0.652 177.467 176.870 -0.091 0.000 1.123 96 L CA 0.119 54.884 54.840 -0.125 0.000 0.890 96 L CB -0.369 41.583 42.059 -0.180 0.000 1.103 96 L HN 0.199 nan 8.230 nan 0.000 0.468 97 N N 0.532 119.197 118.700 -0.059 0.000 2.416 97 N HA 0.303 5.026 4.740 -0.028 0.000 0.267 97 N C -0.041 175.457 175.510 -0.020 0.000 1.294 97 N CA -0.053 52.978 53.050 -0.032 0.000 0.891 97 N CB 1.308 39.781 38.487 -0.024 0.000 1.238 97 N HN 0.190 nan 8.380 nan 0.000 0.508 98 I N 1.751 122.306 120.570 -0.025 0.000 2.533 98 I HA 0.084 4.238 4.170 -0.028 0.000 0.284 98 I C -1.108 175.006 176.117 -0.005 0.000 1.109 98 I CA -1.523 59.767 61.300 -0.017 0.000 1.412 98 I CB 0.958 38.945 38.000 -0.021 0.000 1.396 98 I HN -0.187 nan 8.210 nan 0.000 0.543 99 P HA -0.261 nan 4.420 nan 0.000 0.216 99 P C 1.248 178.555 177.300 0.013 0.000 1.157 99 P CA 1.516 64.620 63.100 0.007 0.000 0.880 99 P CB 0.025 31.727 31.700 0.003 0.000 0.791 100 E N -1.033 119.172 120.200 0.010 0.000 2.153 100 E HA -0.208 4.126 4.350 -0.028 0.000 0.194 100 E C 1.536 178.153 176.600 0.030 0.000 0.988 100 E CA 1.164 57.574 56.400 0.017 0.000 0.811 100 E CB -0.840 28.867 29.700 0.011 0.000 0.746 100 E HN 0.234 nan 8.360 nan 0.000 0.466 101 N N 0.831 119.545 118.700 0.023 0.000 2.207 101 N HA -0.057 4.667 4.740 -0.028 0.000 0.182 101 N C 2.004 177.551 175.510 0.061 0.000 1.020 101 N CA 1.176 54.243 53.050 0.029 0.000 0.858 101 N CB -0.161 38.323 38.487 -0.006 0.000 0.991 101 N HN 0.088 nan 8.380 nan 0.000 0.427 102 V N 1.990 121.938 119.914 0.056 0.000 2.427 102 V HA -0.140 3.963 4.120 -0.028 0.000 0.248 102 V C 2.098 178.251 176.094 0.099 0.000 1.051 102 V CA 1.391 63.752 62.300 0.101 0.000 1.048 102 V CB -0.420 31.442 31.823 0.065 0.000 0.666 102 V HN 0.290 nan 8.190 nan 0.000 0.456 103 E N -0.200 120.033 120.200 0.055 0.000 2.110 103 E HA -0.237 4.097 4.350 -0.028 0.000 0.193 103 E C 2.133 178.753 176.600 0.034 0.000 0.988 103 E CA 1.274 57.693 56.400 0.031 0.000 0.804 103 E CB -0.180 29.531 29.700 0.019 0.000 0.745 103 E HN 0.421 nan 8.360 nan 0.000 0.458 104 L N 0.854 122.114 121.223 0.062 0.000 2.017 104 L HA -0.147 4.176 4.340 -0.028 0.000 0.208 104 L C 1.995 178.925 176.870 0.100 0.000 1.073 104 L CA 1.746 56.624 54.840 0.064 0.000 0.745 104 L CB -0.688 41.418 42.059 0.080 0.000 0.894 104 L HN 0.337 nan 8.230 nan 0.000 0.432 105 W N 0.465 121.716 121.300 -0.081 0.000 2.358 105 W HA -0.250 4.394 4.660 -0.026 0.000 0.303 105 W C 1.841 178.313 176.519 -0.079 0.000 1.208 105 W CA 1.390 58.671 57.345 -0.106 0.000 1.274 105 W CB -0.023 29.364 29.460 -0.122 0.000 1.138 105 W HN 0.269 nan 8.180 nan 0.000 0.515 106 D N 0.412 120.730 120.400 -0.135 0.000 2.149 106 D HA -0.239 4.384 4.640 -0.028 0.000 0.198 106 D C 1.954 178.114 176.300 -0.233 0.000 0.990 106 D CA 1.719 55.575 54.000 -0.239 0.000 0.839 106 D CB -0.490 40.251 40.800 -0.099 0.000 0.948 106 D HN 0.256 nan 8.370 nan 0.000 0.460 107 K N 0.700 121.012 120.400 -0.146 0.000 2.097 107 K HA -0.079 4.225 4.320 -0.028 0.000 0.205 107 K C 2.004 178.510 176.600 -0.158 0.000 1.050 107 K CA 0.957 57.173 56.287 -0.118 0.000 0.938 107 K CB 0.030 32.492 32.500 -0.062 0.000 0.718 107 K HN 0.305 nan 8.250 nan 0.000 0.442 108 I N -3.097 117.350 120.570 -0.205 0.000 4.018 108 I HA 0.111 4.264 4.170 -0.028 0.000 0.337 108 I C 1.771 177.674 176.117 -0.356 0.000 1.327 108 I CA -0.106 61.078 61.300 -0.193 0.000 1.100 108 I CB 0.128 38.081 38.000 -0.078 0.000 1.025 108 I HN -0.038 nan 8.210 nan 0.000 0.396 109 K N 2.389 122.381 120.400 -0.680 0.000 2.057 109 K HA -0.107 4.196 4.320 -0.028 0.000 0.207 109 K C 2.193 178.592 176.600 -0.334 0.000 1.049 109 K CA 1.732 57.459 56.287 -0.935 0.000 0.931 109 K CB -0.092 31.683 32.500 -1.207 0.000 0.714 109 K HN 0.470 nan 8.250 nan 0.000 0.440 110 A N 1.185 123.856 122.820 -0.249 0.000 1.933 110 A HA -0.210 4.094 4.320 -0.028 0.000 0.218 110 A C 1.998 179.495 177.584 -0.146 0.000 1.175 110 A CA 1.741 53.687 52.037 -0.152 0.000 0.628 110 A CB -0.522 18.397 19.000 -0.134 0.000 0.814 110 A HN 0.571 nan 8.150 nan 0.000 0.444 111 E N -0.126 119.979 120.200 -0.159 0.000 2.106 111 E HA -0.206 4.128 4.350 -0.028 0.000 0.192 111 E C 1.703 178.106 176.600 -0.328 0.000 0.984 111 E CA 1.395 57.669 56.400 -0.211 0.000 0.806 111 E CB -0.155 29.465 29.700 -0.133 0.000 0.750 111 E HN 0.779 nan 8.360 nan 0.000 0.458 112 N N 0.208 118.868 118.700 -0.066 0.000 2.270 112 N HA -0.102 4.621 4.740 -0.028 0.000 0.181 112 N C 1.592 177.242 175.510 0.234 0.000 1.016 112 N CA 0.656 53.847 53.050 0.235 0.000 0.870 112 N CB 0.118 38.911 38.487 0.511 0.000 0.979 112 N HN 0.100 nan 8.380 nan 0.000 0.431 113 E N 0.698 120.971 120.200 0.121 0.000 2.160 113 E HA -0.209 4.124 4.350 -0.028 0.000 0.195 113 E C 1.977 178.490 176.600 -0.144 0.000 0.991 113 E CA 1.022 57.370 56.400 -0.086 0.000 0.810 113 E CB -0.057 29.597 29.700 -0.077 0.000 0.742 113 E HN 0.425 nan 8.360 nan 0.000 0.466 114 K N -0.181 120.098 120.400 -0.201 0.000 2.288 114 K HA -0.066 4.237 4.320 -0.028 0.000 0.201 114 K C 0.750 177.263 176.600 -0.144 0.000 1.048 114 K CA 0.223 56.389 56.287 -0.202 0.000 0.956 114 K CB -0.965 31.388 32.500 -0.244 0.000 0.746 114 K HN 0.049 nan 8.250 nan 0.000 0.461 115 Y N 1.497 121.801 120.300 0.007 0.000 2.357 115 Y HA 0.404 4.937 4.550 -0.028 0.000 0.340 115 Y C 0.815 176.694 175.900 -0.036 0.000 1.260 115 Y CA -1.123 56.984 58.100 0.011 0.000 1.425 115 Y CB 0.470 38.964 38.460 0.056 0.000 1.326 115 Y HN 0.191 nan 8.280 nan 0.000 0.580 116 E N 0.541 120.827 120.200 0.144 0.000 2.176 116 E HA 0.264 4.597 4.350 -0.028 0.000 0.267 116 E C 0.766 177.337 176.600 -0.048 0.000 0.893 116 E CA -0.240 56.159 56.400 -0.000 0.000 0.761 116 E CB 1.703 31.372 29.700 -0.052 0.000 1.133 116 E HN 0.875 nan 8.360 nan 0.000 0.409 117 G N 3.683 112.432 108.800 -0.086 0.000 2.442 117 G HA2 -0.300 3.643 3.960 -0.028 0.000 0.219 117 G HA3 -0.300 3.643 3.960 -0.028 0.000 0.219 117 G C 1.153 175.938 174.900 -0.192 0.000 1.141 117 G CA 0.796 45.836 45.100 -0.100 0.000 0.763 117 G HN 0.565 nan 8.290 nan 0.000 0.554 118 Q N -0.650 118.912 119.800 -0.396 0.000 2.050 118 Q HA -0.148 4.176 4.340 -0.028 0.000 0.202 118 Q C 2.590 178.285 176.000 -0.508 0.000 0.980 118 Q CA 1.518 56.919 55.803 -0.669 0.000 0.840 118 Q CB -0.209 27.629 28.738 -1.500 0.000 0.898 118 Q HN 0.472 nan 8.270 nan 0.000 0.424 119 Q N 0.888 120.434 119.800 -0.423 0.000 2.119 119 Q HA -0.152 4.172 4.340 -0.028 0.000 0.201 119 Q C 1.851 177.894 176.000 0.071 0.000 0.972 119 Q CA 0.944 56.775 55.803 0.047 0.000 0.847 119 Q CB -0.250 28.564 28.738 0.127 0.000 0.903 119 Q HN 0.309 nan 8.270 nan 0.000 0.433 120 L N -0.227 120.984 121.223 -0.020 0.000 2.012 120 L HA -0.131 4.193 4.340 -0.028 0.000 0.210 120 L C 2.026 178.889 176.870 -0.011 0.000 1.073 120 L CA 1.691 56.495 54.840 -0.060 0.000 0.748 120 L CB -0.951 41.011 42.059 -0.162 0.000 0.891 120 L HN 0.453 nan 8.230 nan 0.000 0.431 121 L N -0.151 121.081 121.223 0.014 0.000 2.012 121 L HA -0.124 4.199 4.340 -0.028 0.000 0.210 121 L C 2.513 179.504 176.870 0.202 0.000 1.073 121 L CA 2.178 57.074 54.840 0.093 0.000 0.748 121 L CB -1.212 40.900 42.059 0.087 0.000 0.891 121 L HN 0.295 nan 8.230 nan 0.000 0.431 122 A N -0.720 122.221 122.820 0.201 0.000 1.883 122 A HA -0.234 4.070 4.320 -0.028 0.000 0.217 122 A C 2.008 179.667 177.584 0.125 0.000 1.186 122 A CA 1.991 54.164 52.037 0.227 0.000 0.624 122 A CB -0.928 18.248 19.000 0.293 0.000 0.822 122 A HN 0.551 nan 8.150 nan 0.000 0.444 123 D N 0.006 120.453 120.400 0.078 0.000 2.117 123 D HA -0.098 4.525 4.640 -0.028 0.000 0.197 123 D C 1.960 178.275 176.300 0.026 0.000 0.987 123 D CA 1.010 55.028 54.000 0.029 0.000 0.829 123 D CB -0.398 40.426 40.800 0.040 0.000 0.961 123 D HN 0.445 nan 8.370 nan 0.000 0.460 124 L N 0.261 121.503 121.223 0.032 0.000 2.083 124 L HA -0.139 4.185 4.340 -0.028 0.000 0.209 124 L C 2.496 179.379 176.870 0.021 0.000 1.083 124 L CA 0.599 55.450 54.840 0.017 0.000 0.752 124 L CB -0.259 41.804 42.059 0.006 0.000 0.899 124 L HN -0.047 nan 8.230 nan 0.000 0.433 125 V N -0.462 119.488 119.914 0.060 0.000 2.323 125 V HA -0.269 3.834 4.120 -0.028 0.000 0.244 125 V C 2.355 178.430 176.094 -0.031 0.000 1.041 125 V CA 1.834 64.136 62.300 0.003 0.000 1.025 125 V CB -0.306 31.519 31.823 0.003 0.000 0.656 125 V HN 0.379 nan 8.190 nan 0.000 0.451 126 M N 0.182 119.784 119.600 0.003 0.000 2.319 126 M HA -0.054 4.409 4.480 -0.028 0.000 0.265 126 M C 1.488 177.767 176.300 -0.035 0.000 1.068 126 M CA 1.216 56.493 55.300 -0.038 0.000 1.118 126 M CB -0.303 32.246 32.600 -0.085 0.000 1.395 126 M HN 0.330 nan 8.290 nan 0.000 0.435 127 N N -0.239 118.449 118.700 -0.019 0.000 2.280 127 N HA 0.058 4.781 4.740 -0.028 0.000 0.192 127 N C 0.340 175.846 175.510 -0.006 0.000 1.109 127 N CA 0.141 53.185 53.050 -0.009 0.000 0.855 127 N CB 0.264 38.753 38.487 0.003 0.000 0.974 127 N HN 0.083 nan 8.380 nan 0.000 0.482 128 S N 0.504 116.197 115.700 -0.013 0.000 2.562 128 S HA 0.019 4.472 4.470 -0.028 0.000 0.281 128 S C 1.389 175.980 174.600 -0.015 0.000 1.333 128 S CA -0.212 57.981 58.200 -0.013 0.000 1.052 128 S CB 1.166 64.353 63.200 -0.022 0.000 0.884 128 S HN 0.153 nan 8.310 nan 0.000 0.506 129 E N 2.930 123.124 120.200 -0.009 0.000 2.072 129 E HA -0.003 4.330 4.350 -0.028 0.000 0.190 129 E C 0.410 177.001 176.600 -0.015 0.000 0.982 129 E CA 1.133 57.528 56.400 -0.009 0.000 0.803 129 E CB -0.209 29.490 29.700 -0.002 0.000 0.755 129 E HN 0.844 nan 8.360 nan 0.000 0.453 130 E N -0.217 119.973 120.200 -0.017 0.000 2.250 130 E HA 0.366 4.700 4.350 -0.028 0.000 0.265 130 E C -0.204 176.377 176.600 -0.033 0.000 1.033 130 E CA -0.548 55.839 56.400 -0.022 0.000 0.888 130 E CB 1.029 30.718 29.700 -0.017 0.000 1.151 130 E HN 0.042 nan 8.360 nan 0.000 0.412 131 K N 0.395 120.772 120.400 -0.039 0.000 2.276 131 K HA 0.209 4.512 4.320 -0.028 0.000 0.259 131 K C -0.752 175.816 176.600 -0.053 0.000 1.001 131 K CA -0.129 56.125 56.287 -0.055 0.000 0.927 131 K CB 0.660 33.128 32.500 -0.054 0.000 0.969 131 K HN 0.135 nan 8.250 nan 0.000 0.490 132 V N 1.848 121.719 119.914 -0.072 0.000 2.495 132 V HA 0.159 4.262 4.120 -0.028 0.000 0.298 132 V C -0.213 175.849 176.094 -0.053 0.000 1.031 132 V CA -0.826 61.438 62.300 -0.059 0.000 0.871 132 V CB 1.972 33.758 31.823 -0.062 0.000 0.988 132 V HN 0.756 nan 8.190 nan 0.000 0.432 133 T N 6.142 120.680 114.554 -0.026 0.000 2.771 133 T HA 0.574 4.908 4.350 -0.028 0.000 0.291 133 T C -0.095 174.609 174.700 0.007 0.000 0.954 133 T CA 0.049 62.148 62.100 -0.001 0.000 1.045 133 T CB 0.360 69.240 68.868 0.020 0.000 0.917 133 T HN 0.394 nan 8.240 nan 0.000 0.484 134 I N 2.591 123.175 120.570 0.024 0.000 2.312 134 I HA 0.283 4.436 4.170 -0.028 0.000 0.290 134 I C 0.340 176.491 176.117 0.056 0.000 1.008 134 I CA -0.643 60.684 61.300 0.044 0.000 1.226 134 I CB 0.991 39.037 38.000 0.076 0.000 1.371 134 I HN 0.585 nan 8.210 nan 0.000 0.468 135 C N 8.198 127.526 119.300 0.046 0.000 2.246 135 C HA 0.517 4.960 4.460 -0.028 0.000 0.329 135 C C 0.237 175.257 174.990 0.049 0.000 1.221 135 C CA -0.280 58.770 59.018 0.053 0.000 1.697 135 C CB -0.493 27.269 27.740 0.036 0.000 2.312 135 C HN 0.566 nan 8.230 nan 0.000 0.509 136 V N 7.198 127.146 119.914 0.057 0.000 2.347 136 V HA 0.400 4.504 4.120 -0.028 0.000 0.280 136 V C 1.105 177.228 176.094 0.049 0.000 1.021 136 V CA 0.096 62.425 62.300 0.048 0.000 0.847 136 V CB 1.295 33.145 31.823 0.046 0.000 0.990 136 V HN 0.953 nan 8.190 nan 0.000 0.444 137 T N 0.340 114.911 114.554 0.030 0.000 3.043 137 T HA 0.374 4.708 4.350 -0.028 0.000 0.272 137 T C 0.720 175.405 174.700 -0.024 0.000 0.990 137 T CA 0.424 62.534 62.100 0.017 0.000 0.897 137 T CB 0.658 69.526 68.868 -0.000 0.000 1.111 137 T HN 0.724 nan 8.240 nan 0.000 0.529 138 G N 1.653 110.427 108.800 -0.044 0.000 3.119 138 G HA2 0.709 4.653 3.960 -0.028 0.000 0.206 138 G HA3 0.709 4.653 3.960 -0.028 0.000 0.206 138 G C -2.961 171.922 174.900 -0.028 0.000 1.313 138 G CA -1.954 43.084 45.100 -0.104 0.000 1.010 138 G HN 0.082 nan 8.290 nan 0.000 0.578 139 P HA 0.199 nan 4.420 nan 0.000 0.271 139 P C 0.404 177.754 177.300 0.082 0.000 1.233 139 P CA -0.188 62.959 63.100 0.079 0.000 0.789 139 P CB 0.776 32.547 31.700 0.120 0.000 0.951 140 L N 0.486 121.789 121.223 0.133 0.000 2.629 140 L HA 0.005 4.328 4.340 -0.028 0.000 0.230 140 L C 1.714 178.649 176.870 0.109 0.000 1.151 140 L CA 0.471 55.360 54.840 0.082 0.000 0.924 140 L CB -0.522 41.556 42.059 0.032 0.000 1.137 140 L HN 0.347 nan 8.230 nan 0.000 0.457 141 S N 0.290 116.090 115.700 0.167 0.000 2.383 141 S HA -0.159 4.295 4.470 -0.028 0.000 0.229 141 S C 1.643 176.332 174.600 0.148 0.000 1.030 141 S CA 1.428 59.742 58.200 0.190 0.000 1.002 141 S CB -0.196 63.178 63.200 0.291 0.000 0.829 141 S HN 0.577 nan 8.310 nan 0.000 0.467 142 N N 1.077 119.831 118.700 0.091 0.000 2.251 142 N HA 0.031 4.754 4.740 -0.028 0.000 0.181 142 N C 1.796 177.362 175.510 0.094 0.000 1.019 142 N CA 0.825 53.910 53.050 0.058 0.000 0.862 142 N CB -0.557 37.921 38.487 -0.015 0.000 0.992 142 N HN 0.244 nan 8.380 nan 0.000 0.429 143 V N 2.085 122.051 119.914 0.087 0.000 2.343 143 V HA -0.171 3.932 4.120 -0.028 0.000 0.247 143 V C 2.576 178.705 176.094 0.057 0.000 1.051 143 V CA 1.785 64.144 62.300 0.098 0.000 1.036 143 V CB -0.998 30.902 31.823 0.129 0.000 0.654 143 V HN 0.265 nan 8.190 nan 0.000 0.451 144 A N -0.918 121.948 122.820 0.078 0.000 1.902 144 A HA -0.293 4.010 4.320 -0.028 0.000 0.217 144 A C 1.980 179.603 177.584 0.066 0.000 1.181 144 A CA 1.995 54.071 52.037 0.065 0.000 0.623 144 A CB -0.949 18.099 19.000 0.079 0.000 0.818 144 A HN 0.752 nan 8.150 nan 0.000 0.443 145 W N 0.061 121.309 121.300 -0.087 0.000 2.358 145 W HA -0.233 4.411 4.660 -0.027 0.000 0.303 145 W C 2.232 178.642 176.519 -0.182 0.000 1.208 145 W CA 1.906 59.188 57.345 -0.105 0.000 1.274 145 W CB -0.409 29.009 29.460 -0.070 0.000 1.138 145 W HN 0.366 nan 8.180 nan 0.000 0.515 146 C N 0.134 119.451 119.300 0.030 0.000 2.446 146 C HA -0.156 4.288 4.460 -0.028 0.000 0.277 146 C C 2.647 177.382 174.990 -0.425 0.000 1.275 146 C CA 1.120 59.898 59.018 -0.401 0.000 1.727 146 C CB -1.438 25.493 27.740 -1.348 0.000 2.010 146 C HN 0.354 nan 8.230 nan 0.000 0.486 147 I N 1.194 121.613 120.570 -0.251 0.000 2.179 147 I HA -0.209 3.945 4.170 -0.028 0.000 0.242 147 I C 2.160 178.219 176.117 -0.097 0.000 1.088 147 I CA 1.592 62.878 61.300 -0.024 0.000 1.357 147 I CB -0.578 37.455 38.000 0.055 0.000 1.051 147 I HN 0.314 nan 8.210 nan 0.000 0.409 148 D N 0.751 121.043 120.400 -0.179 0.000 2.117 148 D HA -0.206 4.418 4.640 -0.028 0.000 0.197 148 D C 2.111 178.198 176.300 -0.355 0.000 0.987 148 D CA 1.301 55.162 54.000 -0.231 0.000 0.829 148 D CB -0.147 40.508 40.800 -0.242 0.000 0.961 148 D HN 0.279 nan 8.370 nan 0.000 0.460 149 K N -1.000 119.054 120.400 -0.577 0.000 2.076 149 K HA -0.090 4.213 4.320 -0.028 0.000 0.204 149 K C 1.226 177.401 176.600 -0.710 0.000 1.051 149 K CA 0.920 56.709 56.287 -0.831 0.000 0.949 149 K CB 0.163 31.820 32.500 -1.404 0.000 0.726 149 K HN 0.141 nan 8.250 nan 0.000 0.443 150 Y N -0.880 119.305 120.300 -0.192 0.000 2.430 150 Y HA 0.259 4.792 4.550 -0.028 0.000 0.254 150 Y C 1.246 177.157 175.900 0.017 0.000 1.088 150 Y CA 0.123 58.189 58.100 -0.056 0.000 1.267 150 Y CB 0.682 39.153 38.460 0.018 0.000 1.204 150 Y HN 0.279 nan 8.280 nan 0.000 0.515 151 G N 1.064 109.945 108.800 0.135 0.000 2.611 151 G HA2 -0.440 3.503 3.960 -0.028 0.000 0.301 151 G HA3 -0.440 3.503 3.960 -0.028 0.000 0.301 151 G C 1.321 176.327 174.900 0.177 0.000 1.233 151 G CA 0.754 45.925 45.100 0.118 0.000 0.993 151 G HN 0.295 nan 8.290 nan 0.000 0.553 152 E N 0.507 120.774 120.200 0.112 0.000 2.204 152 E HA -0.150 4.184 4.350 -0.028 0.000 0.195 152 E C 2.481 179.137 176.600 0.094 0.000 0.990 152 E CA 1.641 58.094 56.400 0.088 0.000 0.821 152 E CB -0.219 29.512 29.700 0.050 0.000 0.750 152 E HN 0.449 nan 8.360 nan 0.000 0.477 153 K N -0.125 120.351 120.400 0.127 0.000 2.209 153 K HA -0.149 4.154 4.320 -0.028 0.000 0.204 153 K C 1.960 178.634 176.600 0.124 0.000 1.048 153 K CA 0.779 57.132 56.287 0.111 0.000 0.940 153 K CB -0.517 32.064 32.500 0.135 0.000 0.729 153 K HN 0.220 nan 8.250 nan 0.000 0.451 154 F N 1.748 121.723 119.950 0.042 0.000 2.188 154 F HA -0.139 4.371 4.527 -0.028 0.000 0.289 154 F C 2.413 178.227 175.800 0.023 0.000 1.082 154 F CA 1.792 59.806 58.000 0.023 0.000 1.282 154 F CB -0.698 38.361 39.000 0.099 0.000 1.060 154 F HN 0.070 nan 8.300 nan 0.000 0.493 155 T N -1.502 113.064 114.554 0.019 0.000 2.833 155 T HA -0.174 4.159 4.350 -0.028 0.000 0.269 155 T C 2.147 176.759 174.700 -0.146 0.000 1.054 155 T CA 1.364 63.392 62.100 -0.121 0.000 1.135 155 T CB -1.262 67.636 68.868 0.050 0.000 0.869 155 T HN 0.389 nan 8.240 nan 0.000 0.466 156 S N 1.137 116.789 115.700 -0.080 0.000 2.474 156 S HA 0.035 4.488 4.470 -0.028 0.000 0.235 156 S C 1.788 176.326 174.600 -0.104 0.000 0.997 156 S CA 0.260 58.419 58.200 -0.067 0.000 0.949 156 S CB -0.314 62.869 63.200 -0.029 0.000 0.766 156 S HN 0.334 nan 8.310 nan 0.000 0.517 157 K N 1.046 121.342 120.400 -0.174 0.000 2.374 157 K HA 0.350 4.654 4.320 -0.028 0.000 0.196 157 K C -0.215 176.250 176.600 -0.224 0.000 1.023 157 K CA 0.013 56.194 56.287 -0.177 0.000 1.103 157 K CB 0.542 32.939 32.500 -0.172 0.000 0.848 157 K HN 0.309 nan 8.250 nan 0.000 0.528 158 V N 2.040 121.785 119.914 -0.281 0.000 2.432 158 V HA 0.049 4.153 4.120 -0.028 0.000 0.275 158 V C 1.578 177.599 176.094 -0.122 0.000 1.043 158 V CA -0.173 61.981 62.300 -0.242 0.000 0.925 158 V CB 1.598 33.234 31.823 -0.312 0.000 0.985 158 V HN 0.140 nan 8.190 nan 0.000 0.466 159 E N 4.321 124.472 120.200 -0.081 0.000 2.015 159 E HA -0.101 4.232 4.350 -0.028 0.000 0.191 159 E C 0.634 177.224 176.600 -0.016 0.000 0.991 159 E CA 1.725 58.100 56.400 -0.041 0.000 0.802 159 E CB 0.275 29.959 29.700 -0.026 0.000 0.759 159 E HN 0.905 nan 8.360 nan 0.000 0.447 160 E N -2.487 117.713 120.200 -0.000 0.000 2.416 160 E HA 0.302 4.636 4.350 -0.028 0.000 0.280 160 E C -1.546 175.081 176.600 0.045 0.000 1.055 160 E CA -0.871 55.550 56.400 0.035 0.000 0.825 160 E CB 0.599 30.342 29.700 0.071 0.000 1.312 160 E HN 0.073 nan 8.360 nan 0.000 0.452 161 C N 1.920 121.258 119.300 0.062 0.000 2.295 161 C HA 0.583 5.026 4.460 -0.028 0.000 0.331 161 C C -0.483 174.567 174.990 0.101 0.000 1.280 161 C CA -0.130 58.929 59.018 0.068 0.000 1.746 161 C CB 0.153 27.919 27.740 0.043 0.000 2.328 161 C HN 0.464 nan 8.230 nan 0.000 0.521 162 V N 8.264 128.248 119.914 0.118 0.000 2.334 162 V HA 0.460 4.563 4.120 -0.028 0.000 0.281 162 V C -0.086 176.094 176.094 0.143 0.000 1.016 162 V CA -0.136 62.258 62.300 0.157 0.000 0.832 162 V CB 0.960 32.909 31.823 0.210 0.000 0.999 162 V HN 0.710 nan 8.190 nan 0.000 0.439 163 I N 5.306 125.981 120.570 0.175 0.000 2.406 163 I HA 0.442 4.595 4.170 -0.028 0.000 0.290 163 I C -0.072 176.180 176.117 0.225 0.000 0.999 163 I CA -0.463 60.933 61.300 0.160 0.000 1.124 163 I CB 1.841 39.920 38.000 0.132 0.000 1.289 163 I HN 0.443 nan 8.210 nan 0.000 0.441 164 M N 5.813 125.521 119.600 0.179 0.000 2.084 164 M HA 0.624 5.087 4.480 -0.028 0.000 0.351 164 M C -0.235 176.179 176.300 0.191 0.000 1.240 164 M CA 0.080 55.501 55.300 0.202 0.000 1.083 164 M CB 0.057 32.747 32.600 0.151 0.000 1.593 164 M HN 0.833 nan 8.290 nan 0.000 0.463 165 G N 2.363 111.292 108.800 0.215 0.000 2.361 165 G HA2 0.511 4.454 3.960 -0.028 0.000 0.299 165 G HA3 0.511 4.454 3.960 -0.028 0.000 0.299 165 G C -0.672 174.329 174.900 0.167 0.000 1.544 165 G CA 0.275 45.494 45.100 0.198 0.000 0.860 165 G HN 1.214 nan 8.290 nan 0.000 0.610 166 G N -0.990 107.874 108.800 0.107 0.000 2.757 166 G HA2 0.542 4.485 3.960 -0.028 0.000 0.638 166 G HA3 0.542 4.485 3.960 -0.028 0.000 0.638 166 G C -0.032 174.865 174.900 -0.004 0.000 1.344 166 G CA 0.720 45.833 45.100 0.022 0.000 0.855 166 G HN 2.751 nan 8.290 nan 0.000 0.537 167 A N -1.524 121.266 122.820 -0.050 0.000 2.500 167 A HA 0.795 5.099 4.320 -0.028 0.000 0.288 167 A C 0.385 177.925 177.584 -0.074 0.000 1.045 167 A CA 0.586 52.595 52.037 -0.047 0.000 0.830 167 A CB 1.360 20.336 19.000 -0.040 0.000 1.337 167 A HN 1.883 nan 8.150 nan 0.000 0.400 168 V N 1.147 121.016 119.914 -0.075 0.000 2.599 168 V HA 0.115 4.218 4.120 -0.028 0.000 0.237 168 V C 0.947 176.999 176.094 -0.071 0.000 1.081 168 V CA 1.419 63.664 62.300 -0.092 0.000 1.107 168 V CB -0.045 31.714 31.823 -0.107 0.000 0.808 168 V HN 0.786 nan 8.190 nan 0.000 0.486 169 D N 0.396 120.762 120.400 -0.056 0.000 2.440 169 D HA 0.261 4.884 4.640 -0.028 0.000 0.216 169 D C 0.032 176.316 176.300 -0.027 0.000 1.150 169 D CA 0.526 54.501 54.000 -0.042 0.000 0.832 169 D CB 1.399 42.174 40.800 -0.042 0.000 0.992 169 D HN 0.429 nan 8.370 nan 0.000 0.502 170 V N -1.861 118.040 119.914 -0.023 0.000 3.102 170 V HA 0.603 4.707 4.120 -0.028 0.000 0.312 170 V C 0.111 176.206 176.094 0.002 0.000 1.135 170 V CA -1.432 60.866 62.300 -0.004 0.000 1.022 170 V CB 2.462 34.285 31.823 0.001 0.000 1.056 170 V HN -0.016 nan 8.190 nan 0.000 0.436 171 R N 1.487 122.005 120.500 0.030 0.000 2.801 171 R HA 0.625 4.949 4.340 -0.028 0.000 0.273 171 R C 0.538 176.857 176.300 0.031 0.000 1.080 171 R CA 0.226 56.355 56.100 0.049 0.000 1.197 171 R CB -0.011 30.359 30.300 0.118 0.000 1.109 171 R HN 1.127 nan 8.270 nan 0.000 0.535 172 G N -0.212 108.577 108.800 -0.018 0.000 2.574 172 G HA2 0.114 4.058 3.960 -0.028 0.000 0.248 172 G HA3 0.114 4.058 3.960 -0.028 0.000 0.248 172 G C -0.213 174.558 174.900 -0.215 0.000 1.422 172 G CA -0.418 44.608 45.100 -0.124 0.000 1.051 172 G HN 0.847 nan 8.290 nan 0.000 0.560 173 N N -2.136 116.301 118.700 -0.438 0.000 2.232 173 N HA 0.089 4.813 4.740 -0.028 0.000 0.240 173 N C -0.734 174.267 175.510 -0.848 0.000 1.307 173 N CA -0.223 52.450 53.050 -0.628 0.000 0.859 173 N CB 0.735 39.216 38.487 -0.010 0.000 1.260 173 N HN 0.188 nan 8.380 nan 0.000 0.501 174 V N 1.874 121.169 119.914 -1.031 0.000 2.320 174 V HA 0.420 4.523 4.120 -0.028 0.000 0.265 174 V C -1.082 174.549 176.094 -0.771 0.000 1.048 174 V CA -0.367 61.322 62.300 -1.019 0.000 0.865 174 V CB -0.619 30.314 31.823 -1.483 0.000 1.043 174 V HN 0.057 nan 8.190 nan 0.000 0.474 175 F N 6.185 126.107 119.950 -0.046 0.000 2.359 175 F HA 0.694 5.204 4.527 -0.028 0.000 0.369 175 F C -0.079 175.722 175.800 0.002 0.000 1.084 175 F CA -0.750 57.246 58.000 -0.007 0.000 1.096 175 F CB 0.788 39.837 39.000 0.082 0.000 1.335 175 F HN 0.212 nan 8.300 nan 0.000 0.457 176 L N 3.426 124.703 121.223 0.089 0.000 2.327 176 L HA 0.534 4.858 4.340 -0.028 0.000 0.258 176 L C -1.606 175.292 176.870 0.048 0.000 1.024 176 L CA -2.066 52.807 54.840 0.055 0.000 0.825 176 L CB 2.226 44.276 42.059 -0.015 0.000 1.386 176 L HN 0.081 nan 8.230 nan 0.000 0.417 177 P HA -0.126 nan 4.420 nan 0.000 0.219 177 P C 1.050 178.362 177.300 0.021 0.000 1.146 177 P CA 1.032 64.153 63.100 0.034 0.000 0.808 177 P CB 0.169 31.889 31.700 0.033 0.000 0.779 178 S N -2.724 112.983 115.700 0.013 0.000 2.556 178 S HA 0.104 4.557 4.470 -0.028 0.000 0.216 178 S C 0.839 175.431 174.600 -0.012 0.000 0.970 178 S CA -0.004 58.200 58.200 0.006 0.000 0.912 178 S CB -1.021 62.189 63.200 0.015 0.000 0.790 178 S HN 0.243 nan 8.310 nan 0.000 0.504 179 T N -0.219 114.316 114.554 -0.032 0.000 2.940 179 T HA 0.546 4.879 4.350 -0.028 0.000 0.288 179 T C -0.174 174.511 174.700 -0.025 0.000 1.045 179 T CA -0.263 61.796 62.100 -0.069 0.000 1.018 179 T CB 1.727 70.473 68.868 -0.202 0.000 1.151 179 T HN 0.098 nan 8.240 nan 0.000 0.529 180 D N -1.437 118.943 120.400 -0.033 0.000 2.363 180 D HA 0.241 4.865 4.640 -0.028 0.000 0.214 180 D C 1.521 177.846 176.300 0.042 0.000 1.093 180 D CA 0.251 54.255 54.000 0.006 0.000 0.837 180 D CB -0.537 40.259 40.800 -0.007 0.000 0.948 180 D HN 1.239 nan 8.370 nan 0.000 0.507 181 G N 0.506 109.319 108.800 0.022 0.000 2.143 181 G HA2 -0.340 3.603 3.960 -0.028 0.000 0.249 181 G HA3 -0.340 3.603 3.960 -0.028 0.000 0.249 181 G C 1.041 175.923 174.900 -0.031 0.000 0.981 181 G CA 0.926 46.081 45.100 0.092 0.000 0.665 181 G HN 0.620 nan 8.290 nan 0.000 0.528 182 T N -2.726 111.778 114.554 -0.084 0.000 3.081 182 T HA 0.667 5.000 4.350 -0.028 0.000 0.250 182 T C 1.176 175.794 174.700 -0.136 0.000 1.100 182 T CA 1.382 63.434 62.100 -0.081 0.000 1.038 182 T CB 0.583 69.417 68.868 -0.055 0.000 0.962 182 T HN 1.599 nan 8.240 nan 0.000 0.516 183 A N 1.138 123.822 122.820 -0.227 0.000 2.295 183 A HA 0.646 4.949 4.320 -0.028 0.000 0.318 183 A C 0.081 177.481 177.584 -0.306 0.000 1.134 183 A CA -0.739 51.154 52.037 -0.239 0.000 0.827 183 A CB 0.857 19.702 19.000 -0.258 0.000 1.136 183 A HN 0.303 nan 8.150 nan 0.000 0.493 184 E N 0.996 121.086 120.200 -0.184 0.000 2.214 184 E HA 0.162 4.496 4.350 -0.028 0.000 0.274 184 E C -0.097 176.460 176.600 -0.073 0.000 0.977 184 E CA -0.650 55.676 56.400 -0.124 0.000 0.827 184 E CB 0.874 30.562 29.700 -0.020 0.000 1.130 184 E HN 0.737 nan 8.360 nan 0.000 0.394 185 W N 3.055 124.324 121.300 -0.052 0.000 2.338 185 W HA -0.176 4.468 4.660 -0.026 0.000 0.304 185 W C 1.785 178.320 176.519 0.027 0.000 1.212 185 W CA 1.023 58.334 57.345 -0.057 0.000 1.264 185 W CB 0.001 29.430 29.460 -0.053 0.000 1.142 185 W HN 0.567 nan 8.180 nan 0.000 0.512 186 N N -0.068 118.854 118.700 0.370 0.000 2.149 186 N HA -0.172 4.552 4.740 -0.028 0.000 0.188 186 N C 1.492 177.179 175.510 0.294 0.000 1.019 186 N CA 1.605 54.860 53.050 0.342 0.000 0.857 186 N CB -0.625 38.001 38.487 0.230 0.000 0.997 186 N HN 0.057 nan 8.380 nan 0.000 0.426 187 I N -0.364 120.343 120.570 0.229 0.000 2.277 187 I HA -0.192 3.961 4.170 -0.028 0.000 0.243 187 I C 2.043 178.261 176.117 0.167 0.000 1.094 187 I CA 0.739 62.163 61.300 0.206 0.000 1.393 187 I CB -1.432 36.669 38.000 0.168 0.000 1.078 187 I HN 0.091 nan 8.210 nan 0.000 0.417 188 Y N 0.454 120.723 120.300 -0.050 0.000 2.256 188 Y HA -0.297 4.236 4.550 -0.028 0.000 0.288 188 Y C 2.595 178.456 175.900 -0.065 0.000 1.155 188 Y CA 1.456 59.444 58.100 -0.187 0.000 1.203 188 Y CB -0.565 37.571 38.460 -0.540 0.000 0.980 188 Y HN 0.184 nan 8.280 nan 0.000 0.530 189 W N 1.193 122.428 121.300 -0.108 0.000 2.350 189 W HA -0.154 4.491 4.660 -0.026 0.000 0.289 189 W C 0.245 176.703 176.519 -0.101 0.000 1.215 189 W CA 2.141 59.438 57.345 -0.081 0.000 1.236 189 W CB 0.111 29.634 29.460 0.106 0.000 1.130 189 W HN 0.115 nan 8.180 nan 0.000 0.541 190 D N -2.624 117.877 120.400 0.167 0.000 2.527 190 D HA 0.147 4.770 4.640 -0.028 0.000 0.242 190 D C -2.110 174.227 176.300 0.062 0.000 1.285 190 D CA -1.557 52.473 54.000 0.050 0.000 0.886 190 D CB 0.762 41.696 40.800 0.222 0.000 1.402 190 D HN -0.186 nan 8.370 nan 0.000 0.528 191 P HA -0.073 nan 4.420 nan 0.000 0.215 191 P C 1.287 178.617 177.300 0.050 0.000 1.153 191 P CA 1.452 64.565 63.100 0.021 0.000 0.853 191 P CB 0.340 32.017 31.700 -0.038 0.000 0.788 192 A N -0.668 122.162 122.820 0.017 0.000 1.902 192 A HA -0.186 4.117 4.320 -0.028 0.000 0.217 192 A C 2.376 179.996 177.584 0.060 0.000 1.181 192 A CA 2.235 54.290 52.037 0.031 0.000 0.623 192 A CB -1.576 17.426 19.000 0.004 0.000 0.818 192 A HN 0.123 nan 8.150 nan 0.000 0.443 193 S N -0.297 115.446 115.700 0.073 0.000 2.368 193 S HA -0.009 4.444 4.470 -0.028 0.000 0.224 193 S C 2.325 176.981 174.600 0.093 0.000 1.029 193 S CA 1.105 59.358 58.200 0.089 0.000 0.988 193 S CB -0.463 62.810 63.200 0.121 0.000 0.838 193 S HN 0.802 nan 8.310 nan 0.000 0.462 194 A N 1.715 124.613 122.820 0.130 0.000 1.908 194 A HA -0.183 4.120 4.320 -0.028 0.000 0.218 194 A C 2.009 179.745 177.584 0.254 0.000 1.181 194 A CA 1.981 54.127 52.037 0.182 0.000 0.627 194 A CB -0.563 18.617 19.000 0.300 0.000 0.818 194 A HN 0.488 nan 8.150 nan 0.000 0.445 195 K N -0.965 119.563 120.400 0.212 0.000 2.032 195 K HA -0.153 4.150 4.320 -0.028 0.000 0.209 195 K C 2.045 178.743 176.600 0.165 0.000 1.048 195 K CA 1.946 58.359 56.287 0.210 0.000 0.927 195 K CB -0.394 32.186 32.500 0.135 0.000 0.712 195 K HN 0.435 nan 8.250 nan 0.000 0.441 196 T N 0.554 115.167 114.554 0.098 0.000 2.720 196 T HA -0.129 4.205 4.350 -0.028 0.000 0.268 196 T C 1.821 176.545 174.700 0.040 0.000 1.037 196 T CA 1.545 63.680 62.100 0.059 0.000 1.144 196 T CB -0.141 68.749 68.868 0.038 0.000 0.864 196 T HN 0.018 nan 8.240 nan 0.000 0.444 197 V N 0.534 120.448 119.914 0.001 0.000 2.270 197 V HA -0.082 4.022 4.120 -0.028 0.000 0.245 197 V C 2.088 178.119 176.094 -0.105 0.000 1.043 197 V CA 1.575 63.815 62.300 -0.099 0.000 1.014 197 V CB -0.717 30.959 31.823 -0.245 0.000 0.645 197 V HN 0.393 nan 8.190 nan 0.000 0.447 198 F N 1.286 121.286 119.950 0.083 0.000 2.365 198 F HA 0.068 4.578 4.527 -0.028 0.000 0.300 198 F C 2.218 178.053 175.800 0.059 0.000 1.090 198 F CA 1.223 59.278 58.000 0.092 0.000 1.408 198 F CB -0.826 38.247 39.000 0.122 0.000 1.060 198 F HN 0.221 nan 8.300 nan 0.000 0.534 199 G N -1.841 107.061 108.800 0.169 0.000 3.042 199 G HA2 -0.048 3.895 3.960 -0.028 0.000 0.212 199 G HA3 -0.048 3.895 3.960 -0.028 0.000 0.212 199 G C 0.041 174.846 174.900 -0.158 0.000 1.166 199 G CA -0.069 44.975 45.100 -0.094 0.000 0.767 199 G HN 0.299 nan 8.290 nan 0.000 0.546 200 C N 2.884 122.152 119.300 -0.053 0.000 2.555 200 C HA 0.381 4.825 4.460 -0.028 0.000 0.385 200 C C 0.061 175.020 174.990 -0.052 0.000 1.296 200 C CA -1.709 57.287 59.018 -0.037 0.000 1.757 200 C CB 1.144 28.892 27.740 0.013 0.000 2.445 200 C HN 0.301 nan 8.230 nan 0.000 0.571 201 P HA 0.033 nan 4.420 nan 0.000 0.221 201 P C 1.233 178.527 177.300 -0.010 0.000 1.150 201 P CA 1.380 64.449 63.100 -0.052 0.000 0.800 201 P CB -0.033 31.636 31.700 -0.052 0.000 0.787 202 G N -0.386 108.417 108.800 0.005 0.000 3.061 202 G HA2 0.182 4.125 3.960 -0.028 0.000 0.208 202 G HA3 0.182 4.125 3.960 -0.028 0.000 0.208 202 G C 0.086 174.996 174.900 0.017 0.000 1.175 202 G CA 0.129 45.239 45.100 0.015 0.000 0.812 202 G HN 0.235 nan 8.290 nan 0.000 0.523 203 L N -0.446 120.793 121.223 0.028 0.000 2.470 203 L HA 0.507 4.830 4.340 -0.028 0.000 0.268 203 L C -0.213 176.699 176.870 0.069 0.000 0.964 203 L CA -1.078 53.783 54.840 0.035 0.000 0.839 203 L CB 2.086 44.169 42.059 0.039 0.000 1.276 203 L HN 0.022 nan 8.230 nan 0.000 0.403 204 R N 4.325 124.869 120.500 0.074 0.000 2.265 204 R HA 0.581 4.904 4.340 -0.028 0.000 0.314 204 R C -0.880 175.502 176.300 0.137 0.000 1.053 204 R CA -0.332 55.846 56.100 0.131 0.000 0.931 204 R CB 0.546 30.898 30.300 0.087 0.000 1.024 204 R HN 0.662 nan 8.270 nan 0.000 0.457 205 R N 4.706 125.335 120.500 0.215 0.000 2.561 205 R HA 0.441 4.764 4.340 -0.028 0.000 0.297 205 R C -0.787 175.669 176.300 0.259 0.000 0.969 205 R CA -0.863 55.352 56.100 0.192 0.000 0.879 205 R CB 1.700 32.104 30.300 0.175 0.000 1.178 205 R HN 0.450 nan 8.270 nan 0.000 0.445 206 I N 3.506 124.180 120.570 0.174 0.000 2.404 206 I HA 0.376 4.529 4.170 -0.028 0.000 0.293 206 I C -0.099 176.077 176.117 0.098 0.000 0.992 206 I CA -0.579 60.775 61.300 0.089 0.000 1.149 206 I CB 1.578 39.530 38.000 -0.080 0.000 1.315 206 I HN 0.658 nan 8.210 nan 0.000 0.446 207 M N 6.543 126.163 119.600 0.033 0.000 2.134 207 M HA 0.444 4.907 4.480 -0.028 0.000 0.310 207 M C -1.773 174.471 176.300 -0.094 0.000 0.966 207 M CA -0.488 54.872 55.300 0.100 0.000 0.922 207 M CB 1.181 33.884 32.600 0.171 0.000 1.537 207 M HN 0.341 nan 8.290 nan 0.000 0.424 208 F N 3.874 123.836 119.950 0.020 0.000 2.406 208 F HA 0.266 4.778 4.527 -0.026 0.000 0.358 208 F C 0.882 176.713 175.800 0.051 0.000 1.161 208 F CA -0.145 57.861 58.000 0.011 0.000 1.185 208 F CB 0.623 39.627 39.000 0.007 0.000 1.421 208 F HN 0.582 nan 8.300 nan 0.000 0.576 209 S N 2.278 118.027 115.700 0.081 0.000 2.713 209 S HA 0.402 4.856 4.470 -0.028 0.000 0.277 209 S C 1.232 175.881 174.600 0.082 0.000 1.168 209 S CA -0.882 57.362 58.200 0.074 0.000 0.994 209 S CB 0.948 64.144 63.200 -0.006 0.000 1.054 209 S HN 0.579 nan 8.310 nan 0.000 0.555 210 L N 0.400 121.661 121.223 0.063 0.000 2.261 210 L HA -0.148 4.176 4.340 -0.028 0.000 0.216 210 L C 1.846 178.713 176.870 -0.005 0.000 1.114 210 L CA 1.392 56.259 54.840 0.045 0.000 0.777 210 L CB -1.140 40.938 42.059 0.032 0.000 0.910 210 L HN 0.681 nan 8.230 nan 0.000 0.440 211 D N -0.076 120.316 120.400 -0.013 0.000 2.149 211 D HA -0.213 4.410 4.640 -0.028 0.000 0.194 211 D C 2.295 178.579 176.300 -0.027 0.000 1.001 211 D CA 1.894 55.877 54.000 -0.029 0.000 0.849 211 D CB -0.062 40.710 40.800 -0.047 0.000 0.939 211 D HN 0.417 nan 8.370 nan 0.000 0.449 212 S N -0.904 114.786 115.700 -0.017 0.000 2.427 212 S HA -0.082 4.372 4.470 -0.028 0.000 0.224 212 S C 2.075 176.693 174.600 0.031 0.000 1.047 212 S CA 1.054 59.259 58.200 0.008 0.000 0.953 212 S CB -0.767 62.425 63.200 -0.013 0.000 0.824 212 S HN 0.359 nan 8.310 nan 0.000 0.502 213 T N 0.576 115.156 114.554 0.042 0.000 2.951 213 T HA 0.029 4.362 4.350 -0.028 0.000 0.268 213 T C 1.569 176.142 174.700 -0.212 0.000 1.073 213 T CA 1.119 63.194 62.100 -0.040 0.000 1.134 213 T CB -0.720 68.183 68.868 0.058 0.000 0.884 213 T HN 0.251 nan 8.240 nan 0.000 0.479 214 N N 1.991 120.557 118.700 -0.223 0.000 2.364 214 N HA -0.061 4.662 4.740 -0.028 0.000 0.183 214 N C 1.965 177.475 175.510 -0.001 0.000 1.022 214 N CA 1.735 54.624 53.050 -0.268 0.000 0.883 214 N CB -0.552 37.855 38.487 -0.134 0.000 0.965 214 N HN 0.830 nan 8.380 nan 0.000 0.438 215 T N -3.117 111.432 114.554 -0.009 0.000 3.107 215 T HA 0.166 4.499 4.350 -0.028 0.000 0.249 215 T C 0.512 175.220 174.700 0.013 0.000 1.096 215 T CA -0.070 62.042 62.100 0.019 0.000 1.012 215 T CB -0.056 68.818 68.868 0.011 0.000 0.977 215 T HN -0.173 nan 8.240 nan 0.000 0.527 216 V N 4.051 123.964 119.914 -0.002 0.000 2.260 216 V HA 0.387 4.491 4.120 -0.028 0.000 0.263 216 V C -2.433 173.620 176.094 -0.069 0.000 1.036 216 V CA -2.149 60.120 62.300 -0.051 0.000 0.874 216 V CB 0.492 32.237 31.823 -0.131 0.000 1.116 216 V HN 0.322 nan 8.190 nan 0.000 0.454 217 P HA 0.221 nan 4.420 nan 0.000 0.274 217 P C -0.451 176.667 177.300 -0.303 0.000 1.231 217 P CA -0.012 62.950 63.100 -0.230 0.000 0.790 217 P CB 1.918 33.492 31.700 -0.211 0.000 0.951 218 V N 4.476 124.137 119.914 -0.421 0.000 2.333 218 V HA 0.308 4.411 4.120 -0.028 0.000 0.274 218 V C 0.879 176.805 176.094 -0.279 0.000 1.028 218 V CA -0.295 61.741 62.300 -0.439 0.000 0.851 218 V CB 0.184 31.570 31.823 -0.729 0.000 1.000 218 V HN 0.500 nan 8.190 nan 0.000 0.456 219 R N 2.611 123.022 120.500 -0.148 0.000 2.787 219 R HA 0.478 4.801 4.340 -0.028 0.000 0.271 219 R C 1.106 177.407 176.300 0.002 0.000 0.993 219 R CA -0.676 55.377 56.100 -0.079 0.000 0.993 219 R CB 1.625 31.886 30.300 -0.065 0.000 1.155 219 R HN 0.596 nan 8.270 nan 0.000 0.486 220 S N 1.953 117.651 115.700 -0.003 0.000 2.359 220 S HA -0.104 4.350 4.470 -0.028 0.000 0.224 220 S C -1.024 173.602 174.600 0.043 0.000 1.035 220 S CA 1.509 59.722 58.200 0.022 0.000 1.018 220 S CB -0.695 62.511 63.200 0.010 0.000 0.876 220 S HN 0.565 nan 8.310 nan 0.000 0.448 221 P HA -0.132 nan 4.420 nan 0.000 0.215 221 P C 1.231 178.571 177.300 0.067 0.000 1.153 221 P CA 1.105 64.231 63.100 0.043 0.000 0.853 221 P CB -0.142 31.580 31.700 0.036 0.000 0.788 222 Y N 0.978 121.266 120.300 -0.020 0.000 2.145 222 Y HA -0.195 4.344 4.550 -0.019 0.000 0.286 222 Y C 2.171 178.132 175.900 0.102 0.000 1.145 222 Y CA 1.324 59.417 58.100 -0.012 0.000 1.148 222 Y CB -1.130 37.300 38.460 -0.049 0.000 0.981 222 Y HN -0.306 nan 8.280 nan 0.000 0.507 223 V N 0.875 120.830 119.914 0.069 0.000 2.332 223 V HA -0.378 3.725 4.120 -0.028 0.000 0.248 223 V C 2.223 178.415 176.094 0.163 0.000 1.055 223 V CA 2.406 64.802 62.300 0.160 0.000 1.038 223 V CB -0.857 31.058 31.823 0.155 0.000 0.651 223 V HN 0.478 nan 8.190 nan 0.000 0.450 224 Q N -0.564 119.275 119.800 0.065 0.000 2.291 224 Q HA -0.169 4.154 4.340 -0.028 0.000 0.206 224 Q C 2.386 178.383 176.000 -0.005 0.000 0.976 224 Q CA 1.002 56.831 55.803 0.043 0.000 0.875 224 Q CB -0.213 28.539 28.738 0.023 0.000 0.927 224 Q HN 0.608 nan 8.270 nan 0.000 0.450 225 R N -0.412 120.019 120.500 -0.114 0.000 2.193 225 R HA -0.097 4.226 4.340 -0.028 0.000 0.229 225 R C 1.588 177.712 176.300 -0.292 0.000 1.110 225 R CA 0.852 56.808 56.100 -0.240 0.000 0.988 225 R CB -0.144 29.930 30.300 -0.376 0.000 0.871 225 R HN 0.262 nan 8.270 nan 0.000 0.458 226 F N 0.058 119.914 119.950 -0.157 0.000 2.365 226 F HA -0.030 4.474 4.527 -0.038 0.000 0.300 226 F C 2.462 178.240 175.800 -0.036 0.000 1.090 226 F CA 1.126 59.071 58.000 -0.092 0.000 1.408 226 F CB -0.468 38.486 39.000 -0.076 0.000 1.060 226 F HN 0.118 nan 8.300 nan 0.000 0.534 227 G N -0.224 108.637 108.800 0.102 0.000 2.471 227 G HA2 -0.196 3.748 3.960 -0.028 0.000 0.219 227 G HA3 -0.196 3.748 3.960 -0.028 0.000 0.219 227 G C 1.415 176.333 174.900 0.031 0.000 1.125 227 G CA 0.483 45.619 45.100 0.060 0.000 0.775 227 G HN 0.378 nan 8.290 nan 0.000 0.548 228 E N -0.053 120.147 120.200 0.001 0.000 2.347 228 E HA -0.036 4.298 4.350 -0.028 0.000 0.196 228 E C 1.507 178.132 176.600 0.041 0.000 1.008 228 E CA 0.509 56.908 56.400 -0.002 0.000 0.852 228 E CB 0.067 29.743 29.700 -0.041 0.000 0.783 228 E HN 0.509 nan 8.360 nan 0.000 0.505 229 Q N 0.059 119.909 119.800 0.083 0.000 2.165 229 Q HA 0.063 4.386 4.340 -0.028 0.000 0.245 229 Q C 0.954 177.078 176.000 0.207 0.000 0.841 229 Q CA 0.060 55.996 55.803 0.222 0.000 1.078 229 Q CB 0.795 29.670 28.738 0.228 0.000 1.169 229 Q HN 0.233 nan 8.270 nan 0.000 0.475 230 T N -3.973 110.632 114.554 0.085 0.000 3.025 230 T HA -0.190 4.143 4.350 -0.028 0.000 0.270 230 T C 1.604 176.284 174.700 -0.034 0.000 1.126 230 T CA 1.451 63.575 62.100 0.039 0.000 1.105 230 T CB -0.591 68.285 68.868 0.013 0.000 0.884 230 T HN 0.451 nan 8.240 nan 0.000 0.522 231 N N 0.358 118.975 118.700 -0.139 0.000 2.573 231 N HA 0.197 4.921 4.740 -0.028 0.000 0.187 231 N C 0.222 175.426 175.510 -0.510 0.000 1.107 231 N CA 0.392 53.228 53.050 -0.356 0.000 0.918 231 N CB -0.663 37.515 38.487 -0.516 0.000 0.966 231 N HN 0.558 nan 8.380 nan 0.000 0.448 232 F N -0.291 119.655 119.950 -0.007 0.000 2.426 232 F HA 0.480 5.002 4.527 -0.008 0.000 0.348 232 F C 1.301 177.096 175.800 -0.009 0.000 1.124 232 F CA -1.128 56.868 58.000 -0.006 0.000 1.008 232 F CB 1.612 40.613 39.000 0.001 0.000 1.139 232 F HN -0.070 nan 8.300 nan 0.000 0.452 233 L N 2.635 123.937 121.223 0.131 0.000 2.081 233 L HA -0.257 4.067 4.340 -0.028 0.000 0.212 233 L C 2.087 178.986 176.870 0.048 0.000 1.080 233 L CA 1.477 56.349 54.840 0.055 0.000 0.754 233 L CB -0.466 41.606 42.059 0.022 0.000 0.893 233 L HN 0.664 nan 8.230 nan 0.000 0.433 234 L N -1.349 119.921 121.223 0.078 0.000 2.217 234 L HA -0.124 4.200 4.340 -0.028 0.000 0.211 234 L C 2.552 179.442 176.870 0.033 0.000 1.107 234 L CA 0.679 55.533 54.840 0.024 0.000 0.783 234 L CB -0.401 41.667 42.059 0.015 0.000 0.919 234 L HN 0.193 nan 8.230 nan 0.000 0.442 235 S N 0.048 115.831 115.700 0.139 0.000 2.395 235 S HA -0.002 4.451 4.470 -0.028 0.000 0.225 235 S C 1.973 176.633 174.600 0.099 0.000 1.027 235 S CA 0.736 59.074 58.200 0.229 0.000 0.965 235 S CB -0.056 63.343 63.200 0.331 0.000 0.812 235 S HN 0.271 nan 8.310 nan 0.000 0.482 236 I N 1.260 121.866 120.570 0.061 0.000 2.163 236 I HA -0.199 3.955 4.170 -0.028 0.000 0.243 236 I C 2.330 178.401 176.117 -0.076 0.000 1.085 236 I CA 0.907 62.206 61.300 -0.001 0.000 1.347 236 I CB -0.338 37.660 38.000 -0.004 0.000 1.044 236 I HN 0.248 nan 8.210 nan 0.000 0.408 237 L N 0.492 121.657 121.223 -0.098 0.000 1.988 237 L HA -0.136 4.187 4.340 -0.028 0.000 0.207 237 L C 2.404 179.114 176.870 -0.266 0.000 1.071 237 L CA 1.850 56.594 54.840 -0.161 0.000 0.744 237 L CB -0.576 41.395 42.059 -0.147 0.000 0.893 237 L HN -0.036 nan 8.230 nan 0.000 0.433 238 V N 0.235 119.939 119.914 -0.349 0.000 2.295 238 V HA -0.183 3.920 4.120 -0.028 0.000 0.246 238 V C 2.625 178.238 176.094 -0.802 0.000 1.049 238 V CA 1.751 63.669 62.300 -0.637 0.000 1.024 238 V CB -1.613 29.809 31.823 -0.668 0.000 0.648 238 V HN 0.645 nan 8.190 nan 0.000 0.447 239 G N -0.520 107.847 108.800 -0.722 0.000 2.440 239 G HA2 -0.253 3.690 3.960 -0.028 0.000 0.218 239 G HA3 -0.253 3.690 3.960 -0.028 0.000 0.218 239 G C 1.697 176.488 174.900 -0.182 0.000 1.154 239 G CA 1.594 46.419 45.100 -0.458 0.000 0.767 239 G HN 0.467 nan 8.290 nan 0.000 0.552 240 T N 1.256 115.712 114.554 -0.163 0.000 2.746 240 T HA -0.081 4.252 4.350 -0.028 0.000 0.267 240 T C 2.537 177.183 174.700 -0.089 0.000 1.039 240 T CA 1.382 63.427 62.100 -0.092 0.000 1.142 240 T CB -0.201 68.613 68.868 -0.089 0.000 0.866 240 T HN 0.198 nan 8.240 nan 0.000 0.444 241 M N -0.785 118.705 119.600 -0.184 0.000 2.132 241 M HA -0.042 4.421 4.480 -0.028 0.000 0.263 241 M C 2.179 178.457 176.300 -0.035 0.000 1.065 241 M CA 1.660 56.862 55.300 -0.163 0.000 1.122 241 M CB -0.453 31.974 32.600 -0.288 0.000 1.365 241 M HN 0.378 nan 8.290 nan 0.000 0.411 242 W N 0.181 121.413 121.300 -0.112 0.000 2.363 242 W HA -0.137 4.504 4.660 -0.031 0.000 0.296 242 W C 2.644 179.139 176.519 -0.040 0.000 1.212 242 W CA 0.443 57.746 57.345 -0.069 0.000 1.260 242 W CB -0.217 29.185 29.460 -0.096 0.000 1.131 242 W HN 0.240 nan 8.180 nan 0.000 0.530 243 A N -0.156 122.778 122.820 0.190 0.000 1.972 243 A HA -0.200 4.103 4.320 -0.028 0.000 0.219 243 A C 1.853 179.490 177.584 0.089 0.000 1.169 243 A CA 1.529 53.632 52.037 0.110 0.000 0.635 243 A CB -0.626 18.412 19.000 0.064 0.000 0.810 243 A HN 0.313 nan 8.150 nan 0.000 0.446 244 M N -0.664 118.988 119.600 0.087 0.000 2.514 244 M HA 0.091 4.555 4.480 -0.028 0.000 0.258 244 M C 1.367 177.724 176.300 0.095 0.000 1.119 244 M CA 0.364 55.708 55.300 0.073 0.000 1.111 244 M CB 0.043 32.675 32.600 0.052 0.000 1.390 244 M HN 0.447 nan 8.290 nan 0.000 0.475 245 G N -0.418 108.469 108.800 0.145 0.000 2.525 245 G HA2 0.522 4.466 3.960 -0.028 0.000 0.287 245 G HA3 0.522 4.466 3.960 -0.028 0.000 0.287 245 G C 0.155 175.122 174.900 0.111 0.000 1.350 245 G CA -0.375 44.828 45.100 0.171 0.000 1.039 245 G HN 0.333 nan 8.290 nan 0.000 0.513 246 G N -1.552 107.318 108.800 0.117 0.000 2.630 246 G HA2 0.421 4.365 3.960 -0.028 0.000 0.223 246 G HA3 0.421 4.365 3.960 -0.028 0.000 0.223 246 G C 1.078 175.896 174.900 -0.136 0.000 1.434 246 G CA 0.318 45.436 45.100 0.031 0.000 1.057 246 G HN 1.035 nan 8.290 nan 0.000 0.570 247 G N -2.079 106.534 108.800 -0.312 0.000 2.985 247 G HA2 0.362 4.305 3.960 -0.028 0.000 0.209 247 G HA3 0.362 4.305 3.960 -0.028 0.000 0.209 247 G C -0.179 174.122 174.900 -0.998 0.000 1.165 247 G CA 0.290 45.005 45.100 -0.643 0.000 0.776 247 G HN 0.287 nan 8.290 nan 0.000 0.541 248 Y N -2.112 117.777 120.300 -0.685 0.000 2.633 248 Y HA 0.610 5.144 4.550 -0.027 0.000 0.339 248 Y C 0.436 175.800 175.900 -0.893 0.000 1.045 248 Y CA -1.131 56.363 58.100 -1.009 0.000 1.098 248 Y CB 2.064 39.520 38.460 -1.673 0.000 1.296 248 Y HN -0.094 nan 8.280 nan 0.000 0.494 249 A N 0.441 122.978 122.820 -0.472 0.000 2.631 249 A HA 0.196 4.499 4.320 -0.028 0.000 0.294 249 A C 0.809 178.433 177.584 0.067 0.000 1.156 249 A CA -0.676 51.315 52.037 -0.076 0.000 0.963 249 A CB -0.647 18.303 19.000 -0.083 0.000 1.202 249 A HN 0.907 nan 8.150 nan 0.000 0.523 250 W N 0.804 122.171 121.300 0.113 0.000 2.286 250 W HA -0.275 4.368 4.660 -0.028 0.000 0.341 250 W C 0.974 177.488 176.519 -0.008 0.000 1.359 250 W CA 2.005 59.371 57.345 0.035 0.000 1.269 250 W CB -1.069 28.424 29.460 0.054 0.000 1.123 250 W HN 0.438 nan 8.180 nan 0.000 0.467 251 D N -0.325 120.277 120.400 0.336 0.000 2.224 251 D HA -0.014 4.610 4.640 -0.028 0.000 0.205 251 D C 2.224 178.570 176.300 0.077 0.000 0.965 251 D CA 1.588 55.673 54.000 0.142 0.000 0.852 251 D CB -0.760 40.095 40.800 0.092 0.000 0.947 251 D HN 0.081 nan 8.370 nan 0.000 0.494 252 A N 0.670 123.595 122.820 0.174 0.000 1.930 252 A HA -0.101 4.203 4.320 -0.028 0.000 0.217 252 A C 2.111 179.755 177.584 0.101 0.000 1.175 252 A CA 0.736 52.922 52.037 0.247 0.000 0.627 252 A CB -0.591 18.766 19.000 0.595 0.000 0.815 252 A HN 0.221 nan 8.150 nan 0.000 0.443 253 L N -0.138 120.922 121.223 -0.272 0.000 2.083 253 L HA -0.102 4.221 4.340 -0.028 0.000 0.209 253 L C 2.468 178.942 176.870 -0.660 0.000 1.083 253 L CA 2.666 57.118 54.840 -0.646 0.000 0.752 253 L CB -0.904 40.750 42.059 -0.675 0.000 0.899 253 L HN 0.378 nan 8.230 nan 0.000 0.433 254 T N -0.232 113.937 114.554 -0.643 0.000 2.708 254 T HA -0.182 4.152 4.350 -0.028 0.000 0.266 254 T C 1.898 176.433 174.700 -0.274 0.000 1.037 254 T CA 1.437 63.102 62.100 -0.725 0.000 1.146 254 T CB -0.577 68.132 68.868 -0.266 0.000 0.865 254 T HN 0.511 nan 8.240 nan 0.000 0.435 255 A N 1.435 124.197 122.820 -0.097 0.000 1.930 255 A HA 0.204 4.507 4.320 -0.028 0.000 0.217 255 A C 2.666 180.288 177.584 0.063 0.000 1.175 255 A CA 1.739 53.783 52.037 0.012 0.000 0.627 255 A CB -1.109 17.909 19.000 0.031 0.000 0.815 255 A HN 0.504 nan 8.150 nan 0.000 0.443 256 A N -1.342 121.537 122.820 0.099 0.000 1.940 256 A HA -0.197 4.106 4.320 -0.028 0.000 0.219 256 A C 2.121 179.814 177.584 0.182 0.000 1.176 256 A CA 1.755 53.905 52.037 0.189 0.000 0.631 256 A CB -0.861 18.371 19.000 0.388 0.000 0.814 256 A HN 0.771 nan 8.150 nan 0.000 0.446 257 Y N 0.551 120.857 120.300 0.011 0.000 2.224 257 Y HA -0.184 4.349 4.550 -0.028 0.000 0.289 257 Y C 2.289 178.253 175.900 0.107 0.000 1.146 257 Y CA 1.902 60.071 58.100 0.115 0.000 1.182 257 Y CB -0.184 38.393 38.460 0.195 0.000 0.983 257 Y HN 0.083 nan 8.280 nan 0.000 0.524 258 V N -0.904 119.132 119.914 0.204 0.000 2.343 258 V HA -0.324 3.779 4.120 -0.028 0.000 0.247 258 V C 2.278 178.380 176.094 0.013 0.000 1.051 258 V CA 1.731 64.095 62.300 0.105 0.000 1.036 258 V CB -0.868 31.016 31.823 0.103 0.000 0.654 258 V HN 0.357 nan 8.190 nan 0.000 0.451 259 V N -0.735 119.198 119.914 0.031 0.000 2.307 259 V HA -0.090 4.014 4.120 -0.028 0.000 0.245 259 V C 0.826 176.926 176.094 0.011 0.000 1.045 259 V CA 1.822 64.135 62.300 0.021 0.000 1.024 259 V CB -0.232 31.613 31.823 0.036 0.000 0.651 259 V HN 0.622 nan 8.190 nan 0.000 0.449 260 D N -1.337 119.075 120.400 0.021 0.000 2.613 260 D HA 0.155 4.778 4.640 -0.028 0.000 0.230 260 D C 0.777 177.018 176.300 -0.097 0.000 1.365 260 D CA -0.353 53.664 54.000 0.030 0.000 0.976 260 D CB 1.648 42.598 40.800 0.249 0.000 1.415 260 D HN 0.399 nan 8.370 nan 0.000 0.589 261 Q N 2.212 121.816 119.800 -0.327 0.000 2.500 261 Q HA -0.045 4.278 4.340 -0.028 0.000 0.213 261 Q C 0.609 176.497 176.000 -0.186 0.000 0.974 261 Q CA 0.745 56.167 55.803 -0.635 0.000 0.918 261 Q CB 0.116 28.471 28.738 -0.637 0.000 0.980 261 Q HN 0.273 nan 8.270 nan 0.000 0.505 262 K N 0.596 120.922 120.400 -0.124 0.000 2.442 262 K HA -0.034 4.270 4.320 -0.028 0.000 0.198 262 K C 1.734 178.261 176.600 -0.123 0.000 1.042 262 K CA 0.716 56.889 56.287 -0.191 0.000 0.958 262 K CB 0.064 32.311 32.500 -0.423 0.000 0.766 262 K HN 0.085 nan 8.250 nan 0.000 0.474 263 V N 1.284 121.292 119.914 0.156 0.000 2.380 263 V HA -0.212 3.891 4.120 -0.028 0.000 0.251 263 V C 0.881 177.177 176.094 0.337 0.000 1.063 263 V CA 1.645 64.173 62.300 0.379 0.000 1.055 263 V CB -0.418 31.703 31.823 0.496 0.000 0.657 263 V HN 0.417 nan 8.190 nan 0.000 0.455 264 A N -1.088 121.956 122.820 0.372 0.000 2.577 264 A HA 0.514 4.817 4.320 -0.028 0.000 0.297 264 A C -0.661 177.053 177.584 0.217 0.000 1.060 264 A CA -0.692 51.502 52.037 0.262 0.000 0.697 264 A CB 0.767 19.910 19.000 0.239 0.000 1.281 264 A HN 0.318 nan 8.150 nan 0.000 0.402 265 N N -0.468 118.292 118.700 0.100 0.000 2.424 265 N HA 0.551 5.274 4.740 -0.028 0.000 0.257 265 N C -0.088 175.445 175.510 0.038 0.000 1.250 265 N CA -0.101 52.995 53.050 0.077 0.000 0.946 265 N CB 1.391 39.903 38.487 0.041 0.000 1.175 265 N HN 0.753 nan 8.380 nan 0.000 0.477 266 V N -1.905 118.047 119.914 0.063 0.000 3.001 266 V HA 0.622 4.725 4.120 -0.028 0.000 0.314 266 V C -1.093 175.081 176.094 0.133 0.000 1.099 266 V CA -0.861 61.479 62.300 0.066 0.000 0.989 266 V CB 2.029 33.923 31.823 0.118 0.000 1.040 266 V HN 0.621 nan 8.190 nan 0.000 0.434 267 D N 2.422 122.883 120.400 0.101 0.000 2.696 267 D HA 0.557 5.180 4.640 -0.028 0.000 0.251 267 D C -2.988 173.281 176.300 -0.052 0.000 1.188 267 D CA -1.854 52.172 54.000 0.043 0.000 0.876 267 D CB 2.741 43.530 40.800 -0.018 0.000 1.334 267 D HN 0.528 nan 8.370 nan 0.000 0.540 268 P HA 0.181 nan 4.420 nan 0.000 0.276 268 P C -0.747 176.393 177.300 -0.266 0.000 1.243 268 P CA -0.367 62.448 63.100 -0.474 0.000 0.768 268 P CB 1.119 32.522 31.700 -0.494 0.000 0.856 269 V N 6.106 125.866 119.914 -0.257 0.000 2.686 269 V HA 0.361 4.465 4.120 -0.028 0.000 0.306 269 V C -2.340 173.685 176.094 -0.115 0.000 1.065 269 V CA -2.182 60.024 62.300 -0.157 0.000 0.894 269 V CB 2.503 34.242 31.823 -0.141 0.000 1.004 269 V HN 0.452 nan 8.190 nan 0.000 0.424 270 P HA 0.339 nan 4.420 nan 0.000 0.280 270 P C -0.954 176.287 177.300 -0.098 0.000 1.300 270 P CA -0.052 63.062 63.100 0.023 0.000 0.785 270 P CB 0.710 32.408 31.700 -0.002 0.000 0.874 271 I N 3.664 124.248 120.570 0.022 0.000 2.339 271 I HA 0.323 4.477 4.170 -0.028 0.000 0.290 271 I C 0.517 176.605 176.117 -0.049 0.000 0.994 271 I CA -0.189 61.023 61.300 -0.148 0.000 1.191 271 I CB 1.415 39.174 38.000 -0.402 0.000 1.343 271 I HN 0.271 nan 8.210 nan 0.000 0.458 272 D N 5.275 125.566 120.400 -0.183 0.000 2.326 272 D HA 0.595 5.218 4.640 -0.028 0.000 0.248 272 D C -1.023 175.239 176.300 -0.063 0.000 1.001 272 D CA -0.330 53.627 54.000 -0.072 0.000 0.961 272 D CB 2.450 43.138 40.800 -0.186 0.000 1.183 272 D HN 0.119 nan 8.370 nan 0.000 0.502 273 V N 1.726 121.655 119.914 0.024 0.000 2.540 273 V HA 0.288 4.391 4.120 -0.028 0.000 0.302 273 V C -0.124 175.977 176.094 0.012 0.000 1.035 273 V CA -0.981 61.332 62.300 0.022 0.000 0.873 273 V CB 1.912 33.803 31.823 0.113 0.000 0.992 273 V HN 0.405 nan 8.190 nan 0.000 0.428 274 V N 5.858 125.766 119.914 -0.010 0.000 2.446 274 V HA 0.085 4.188 4.120 -0.028 0.000 0.276 274 V C 1.034 177.125 176.094 -0.005 0.000 1.030 274 V CA 0.632 62.924 62.300 -0.013 0.000 1.033 274 V CB 1.159 32.968 31.823 -0.024 0.000 0.993 274 V HN 0.860 nan 8.190 nan 0.000 0.477 275 V N 0.438 120.348 119.914 -0.007 0.000 3.635 275 V HA 0.301 4.404 4.120 -0.028 0.000 0.266 275 V C 0.602 176.678 176.094 -0.030 0.000 1.316 275 V CA -0.048 62.242 62.300 -0.017 0.000 1.060 275 V CB 0.110 31.929 31.823 -0.006 0.000 0.820 275 V HN 0.655 nan 8.190 nan 0.000 0.447 276 D N 2.323 122.709 120.400 -0.023 0.000 2.368 276 D HA 0.205 4.829 4.640 -0.028 0.000 0.240 276 D C 0.271 176.555 176.300 -0.027 0.000 1.169 276 D CA 0.130 54.114 54.000 -0.025 0.000 0.906 276 D CB 0.563 41.351 40.800 -0.020 0.000 1.187 276 D HN 0.180 nan 8.370 nan 0.000 0.435 277 K N 2.630 123.013 120.400 -0.028 0.000 2.155 277 K HA 0.067 4.371 4.320 -0.028 0.000 0.240 277 K C 0.250 176.842 176.600 -0.014 0.000 1.193 277 K CA -0.093 56.179 56.287 -0.025 0.000 1.104 277 K CB -0.339 32.142 32.500 -0.030 0.000 1.558 277 K HN 0.471 nan 8.250 nan 0.000 0.313 278 Q N -0.213 119.581 119.800 -0.010 0.000 2.552 278 Q HA 0.436 4.759 4.340 -0.028 0.000 0.289 278 Q C -2.270 173.727 176.000 -0.006 0.000 1.097 278 Q CA -2.157 53.640 55.803 -0.009 0.000 0.812 278 Q CB 0.875 29.604 28.738 -0.015 0.000 1.460 278 Q HN -0.175 nan 8.270 nan 0.000 0.452 279 P HA -0.173 nan 4.420 nan 0.000 0.218 279 P C 0.348 177.626 177.300 -0.036 0.000 1.148 279 P CA 1.539 64.627 63.100 -0.020 0.000 0.822 279 P CB 0.044 31.734 31.700 -0.017 0.000 0.784 280 N N -0.705 117.976 118.700 -0.032 0.000 2.320 280 N HA -0.015 4.708 4.740 -0.028 0.000 0.237 280 N C 0.004 175.499 175.510 -0.025 0.000 1.129 280 N CA -0.158 52.865 53.050 -0.046 0.000 0.854 280 N CB -0.769 37.690 38.487 -0.046 0.000 1.083 280 N HN 0.177 nan 8.380 nan 0.000 0.504 281 E N 0.397 120.602 120.200 0.009 0.000 2.529 281 E HA 0.169 4.502 4.350 -0.028 0.000 0.259 281 E C 0.794 177.450 176.600 0.094 0.000 0.966 281 E CA 1.170 57.595 56.400 0.042 0.000 0.937 281 E CB -0.106 29.634 29.700 0.067 0.000 0.923 281 E HN 0.495 nan 8.360 nan 0.000 0.468 282 G N 2.440 111.268 108.800 0.048 0.000 2.176 282 G HA2 -0.318 3.625 3.960 -0.028 0.000 0.253 282 G HA3 -0.318 3.625 3.960 -0.028 0.000 0.253 282 G C 0.293 175.200 174.900 0.011 0.000 0.979 282 G CA 0.098 45.236 45.100 0.063 0.000 0.641 282 G HN 0.916 nan 8.290 nan 0.000 0.530 283 A N 0.750 123.554 122.820 -0.026 0.000 2.462 283 A HA 0.614 4.917 4.320 -0.028 0.000 0.243 283 A C 0.950 178.491 177.584 -0.072 0.000 1.076 283 A CA 1.247 53.248 52.037 -0.060 0.000 0.773 283 A CB 0.155 19.115 19.000 -0.068 0.000 1.010 283 A HN 1.696 nan 8.150 nan 0.000 0.493 284 T N 0.272 114.760 114.554 -0.110 0.000 2.733 284 T HA 0.532 4.865 4.350 -0.028 0.000 0.294 284 T C -0.083 174.513 174.700 -0.172 0.000 0.956 284 T CA -0.158 61.831 62.100 -0.187 0.000 0.987 284 T CB 0.125 68.822 68.868 -0.285 0.000 0.920 284 T HN 1.525 nan 8.240 nan 0.000 0.470 285 V N 1.154 120.967 119.914 -0.168 0.000 2.864 285 V HA 0.664 4.767 4.120 -0.028 0.000 0.314 285 V C 0.029 176.015 176.094 -0.179 0.000 1.073 285 V CA -1.705 60.506 62.300 -0.148 0.000 0.956 285 V CB 1.511 33.263 31.823 -0.118 0.000 1.023 285 V HN 0.866 nan 8.190 nan 0.000 0.435 286 R N 1.506 121.910 120.500 -0.160 0.000 2.489 286 R HA 0.409 4.732 4.340 -0.028 0.000 0.287 286 R C 0.104 176.281 176.300 -0.204 0.000 1.053 286 R CA 0.180 56.175 56.100 -0.175 0.000 1.036 286 R CB 0.836 31.055 30.300 -0.134 0.000 0.966 286 R HN 0.932 nan 8.270 nan 0.000 0.432 287 T N 0.263 114.641 114.554 -0.293 0.000 2.888 287 T HA 0.092 4.426 4.350 -0.028 0.000 0.284 287 T C 0.396 174.941 174.700 -0.259 0.000 1.017 287 T CA -0.936 60.964 62.100 -0.333 0.000 1.022 287 T CB 1.113 69.632 68.868 -0.581 0.000 1.013 287 T HN 0.679 nan 8.240 nan 0.000 0.465 288 D N 2.577 122.872 120.400 -0.175 0.000 2.342 288 D HA 0.215 4.839 4.640 -0.028 0.000 0.221 288 D C 0.775 177.031 176.300 -0.072 0.000 1.101 288 D CA -0.347 53.589 54.000 -0.107 0.000 0.837 288 D CB -0.395 40.361 40.800 -0.073 0.000 0.938 288 D HN 0.620 nan 8.370 nan 0.000 0.508 289 A N 0.501 123.264 122.820 -0.095 0.000 2.567 289 A HA 0.392 4.696 4.320 -0.028 0.000 0.240 289 A C 0.802 178.427 177.584 0.068 0.000 1.053 289 A CA 0.443 52.484 52.037 0.007 0.000 0.755 289 A CB -0.526 18.520 19.000 0.078 0.000 0.978 289 A HN 0.486 nan 8.150 nan 0.000 0.507 290 E N 1.986 122.221 120.200 0.059 0.000 2.414 290 E HA 0.289 4.623 4.350 -0.028 0.000 0.263 290 E C 0.454 177.103 176.600 0.082 0.000 1.000 290 E CA 0.234 56.667 56.400 0.055 0.000 0.914 290 E CB -0.737 28.984 29.700 0.034 0.000 0.948 290 E HN 0.905 nan 8.360 nan 0.000 0.444 291 N N -0.676 118.066 118.700 0.071 0.000 2.708 291 N HA -0.228 4.495 4.740 -0.028 0.000 0.249 291 N C -0.597 174.963 175.510 0.084 0.000 1.097 291 N CA 0.761 53.847 53.050 0.061 0.000 0.710 291 N CB -1.571 36.936 38.487 0.034 0.000 1.032 291 N HN 0.729 nan 8.380 nan 0.000 0.551 292 Y N 1.379 121.675 120.300 -0.007 0.000 2.309 292 Y HA 0.330 4.863 4.550 -0.028 0.000 0.327 292 Y C -1.887 174.010 175.900 -0.005 0.000 1.172 292 Y CA -1.813 56.285 58.100 -0.003 0.000 1.280 292 Y CB 0.813 39.267 38.460 -0.010 0.000 1.234 292 Y HN -0.034 nan 8.280 nan 0.000 0.512 293 P HA 0.097 nan 4.420 nan 0.000 0.268 293 P C -1.052 176.265 177.300 0.029 0.000 1.205 293 P CA 0.151 63.172 63.100 -0.131 0.000 0.771 293 P CB 0.537 32.107 31.700 -0.217 0.000 0.858 294 L N 1.901 123.115 121.223 -0.015 0.000 2.357 294 L HA 0.413 4.737 4.340 -0.028 0.000 0.273 294 L C 0.603 177.391 176.870 -0.137 0.000 1.080 294 L CA -0.092 54.676 54.840 -0.120 0.000 0.803 294 L CB 0.999 42.878 42.059 -0.300 0.000 1.174 294 L HN 0.305 nan 8.230 nan 0.000 0.443 295 T N 1.837 116.291 114.554 -0.167 0.000 2.824 295 T HA 0.466 4.799 4.350 -0.028 0.000 0.282 295 T C -0.610 173.946 174.700 -0.240 0.000 0.993 295 T CA -0.310 61.764 62.100 -0.045 0.000 0.967 295 T CB 0.736 69.701 68.868 0.161 0.000 0.960 295 T HN 0.088 nan 8.240 nan 0.000 0.441 296 F N 2.605 122.572 119.950 0.029 0.000 2.368 296 F HA 0.368 4.879 4.527 -0.028 0.000 0.362 296 F C 0.401 176.138 175.800 -0.104 0.000 1.137 296 F CA -0.762 57.221 58.000 -0.029 0.000 1.161 296 F CB 0.469 39.459 39.000 -0.017 0.000 1.265 296 F HN 0.179 nan 8.300 nan 0.000 0.530 297 V N 4.013 123.910 119.914 -0.029 0.000 2.461 297 V HA 0.461 4.565 4.120 -0.028 0.000 0.275 297 V C 0.585 176.554 176.094 -0.210 0.000 1.047 297 V CA -1.010 61.213 62.300 -0.127 0.000 0.955 297 V CB 0.874 32.626 31.823 -0.119 0.000 0.988 297 V HN 0.813 nan 8.190 nan 0.000 0.471 298 A N 7.320 129.872 122.820 -0.447 0.000 2.477 298 A HA 0.566 4.869 4.320 -0.028 0.000 0.246 298 A C 0.270 177.678 177.584 -0.294 0.000 1.078 298 A CA -0.105 51.592 52.037 -0.566 0.000 0.770 298 A CB 0.125 18.274 19.000 -1.419 0.000 1.011 298 A HN 0.743 nan 8.150 nan 0.000 0.494 299 R N 2.150 122.550 120.500 -0.166 0.000 2.686 299 R HA 0.329 4.652 4.340 -0.028 0.000 0.283 299 R C -0.777 175.503 176.300 -0.034 0.000 0.978 299 R CA -0.863 55.187 56.100 -0.083 0.000 0.897 299 R CB 1.240 31.509 30.300 -0.053 0.000 1.192 299 R HN 0.901 nan 8.270 nan 0.000 0.457 300 N N 0.959 119.650 118.700 -0.014 0.000 2.671 300 N HA -0.120 4.604 4.740 -0.028 0.000 0.261 300 N C -2.312 173.223 175.510 0.042 0.000 1.053 300 N CA 0.464 53.522 53.050 0.012 0.000 0.732 300 N CB -1.068 37.424 38.487 0.008 0.000 0.887 300 N HN 0.444 nan 8.380 nan 0.000 0.546 301 P HA 0.048 nan 4.420 nan 0.000 0.269 301 P C 0.094 177.467 177.300 0.123 0.000 1.215 301 P CA 0.279 63.458 63.100 0.132 0.000 0.780 301 P CB 0.783 32.589 31.700 0.176 0.000 0.898 302 E N 1.165 121.465 120.200 0.168 0.000 1.865 302 E HA 0.182 4.515 4.350 -0.028 0.000 0.269 302 E C 1.174 177.925 176.600 0.251 0.000 1.177 302 E CA -0.190 56.317 56.400 0.179 0.000 0.932 302 E CB 0.518 30.311 29.700 0.154 0.000 1.066 302 E HN 0.413 nan 8.360 nan 0.000 0.405 303 A N 3.509 126.429 122.820 0.167 0.000 1.877 303 A HA -0.238 4.066 4.320 -0.028 0.000 0.216 303 A C 2.050 179.733 177.584 0.165 0.000 1.186 303 A CA 1.642 53.775 52.037 0.159 0.000 0.620 303 A CB -0.214 18.826 19.000 0.067 0.000 0.822 303 A HN 0.602 nan 8.150 nan 0.000 0.443 304 E N -1.352 118.920 120.200 0.121 0.000 2.077 304 E HA -0.223 4.110 4.350 -0.028 0.000 0.193 304 E C 1.790 178.465 176.600 0.125 0.000 0.989 304 E CA 1.404 57.854 56.400 0.083 0.000 0.800 304 E CB -0.301 29.443 29.700 0.074 0.000 0.746 304 E HN 0.551 nan 8.360 nan 0.000 0.452 305 F N 0.644 120.629 119.950 0.059 0.000 2.095 305 F HA -0.218 4.294 4.527 -0.025 0.000 0.298 305 F C 1.923 177.777 175.800 0.090 0.000 1.104 305 F CA 1.800 59.840 58.000 0.066 0.000 1.232 305 F CB -0.565 38.486 39.000 0.085 0.000 0.987 305 F HN 0.172 nan 8.300 nan 0.000 0.475 306 F N 0.675 120.652 119.950 0.045 0.000 2.075 306 F HA -0.173 4.339 4.527 -0.025 0.000 0.297 306 F C 1.923 177.676 175.800 -0.079 0.000 1.113 306 F CA 1.853 59.828 58.000 -0.041 0.000 1.218 306 F CB -0.846 38.181 39.000 0.045 0.000 0.984 306 F HN -0.029 nan 8.300 nan 0.000 0.472 307 L N 0.131 121.148 121.223 -0.345 0.000 2.042 307 L HA -0.234 4.090 4.340 -0.028 0.000 0.210 307 L C 2.215 178.957 176.870 -0.212 0.000 1.076 307 L CA 1.549 56.097 54.840 -0.487 0.000 0.749 307 L CB -0.908 40.840 42.059 -0.520 0.000 0.893 307 L HN 0.120 nan 8.230 nan 0.000 0.432 308 D N -0.387 119.903 120.400 -0.183 0.000 2.117 308 D HA -0.221 4.402 4.640 -0.028 0.000 0.198 308 D C 2.147 178.306 176.300 -0.236 0.000 0.982 308 D CA 1.184 55.088 54.000 -0.160 0.000 0.828 308 D CB -0.152 40.567 40.800 -0.135 0.000 0.967 308 D HN 0.273 nan 8.370 nan 0.000 0.464 309 M N 0.110 119.491 119.600 -0.366 0.000 2.108 309 M HA -0.188 4.275 4.480 -0.028 0.000 0.261 309 M C 1.967 178.126 176.300 -0.234 0.000 1.066 309 M CA 1.230 56.316 55.300 -0.356 0.000 1.107 309 M CB 0.027 32.358 32.600 -0.448 0.000 1.356 309 M HN 0.046 nan 8.290 nan 0.000 0.406 310 L N 0.680 121.748 121.223 -0.257 0.000 2.072 310 L HA -0.087 4.236 4.340 -0.028 0.000 0.205 310 L C 2.051 178.952 176.870 0.053 0.000 1.079 310 L CA 1.612 56.406 54.840 -0.077 0.000 0.752 310 L CB -0.734 41.290 42.059 -0.058 0.000 0.906 310 L HN 0.347 nan 8.230 nan 0.000 0.436 311 L N -0.566 120.635 121.223 -0.037 0.000 2.012 311 L HA -0.241 4.083 4.340 -0.028 0.000 0.210 311 L C 2.858 179.610 176.870 -0.198 0.000 1.073 311 L CA 1.707 56.401 54.840 -0.243 0.000 0.748 311 L CB -0.457 41.390 42.059 -0.354 0.000 0.891 311 L HN 0.344 nan 8.230 nan 0.000 0.431 312 R N -0.416 119.978 120.500 -0.176 0.000 2.073 312 R HA -0.154 4.169 4.340 -0.028 0.000 0.234 312 R C 2.330 178.525 176.300 -0.175 0.000 1.134 312 R CA 1.869 57.858 56.100 -0.185 0.000 0.952 312 R CB -0.168 30.035 30.300 -0.162 0.000 0.850 312 R HN 0.226 nan 8.270 nan 0.000 0.433 313 S N 0.535 116.160 115.700 -0.125 0.000 2.400 313 S HA -0.119 4.334 4.470 -0.028 0.000 0.232 313 S C 1.764 176.311 174.600 -0.089 0.000 1.025 313 S CA 1.202 59.346 58.200 -0.094 0.000 0.993 313 S CB -0.126 63.037 63.200 -0.061 0.000 0.808 313 S HN 0.564 nan 8.310 nan 0.000 0.478 314 A N 0.965 123.750 122.820 -0.057 0.000 2.235 314 A HA 0.099 4.402 4.320 -0.028 0.000 0.208 314 A C 1.754 179.231 177.584 -0.178 0.000 1.172 314 A CA 0.299 52.326 52.037 -0.017 0.000 0.786 314 A CB -0.207 18.919 19.000 0.211 0.000 0.804 314 A HN 0.370 nan 8.150 nan 0.000 0.479 315 R N -0.885 119.374 120.500 -0.401 0.000 2.359 315 R HA 0.247 4.570 4.340 -0.028 0.000 0.231 315 R C 1.806 177.768 176.300 -0.563 0.000 0.913 315 R CA 0.551 56.067 56.100 -0.974 0.000 1.075 315 R CB 0.054 29.714 30.300 -1.066 0.000 1.087 315 R HN 0.430 nan 8.270 nan 0.000 0.515 316 A N 0.939 123.628 122.820 -0.218 0.000 2.015 316 A HA -0.067 4.237 4.320 -0.028 0.000 0.219 316 A C 1.169 178.770 177.584 0.028 0.000 1.163 316 A CA 1.074 53.064 52.037 -0.079 0.000 0.646 316 A CB -0.275 18.695 19.000 -0.050 0.000 0.806 316 A HN 0.564 nan 8.150 nan 0.000 0.448 317 C N 0.000 119.357 119.300 0.095 0.000 2.653 317 C HA 0.000 4.443 4.460 -0.028 0.000 0.325 317 C CA 0.000 59.138 59.018 0.199 0.000 1.963 317 C CB 0.000 27.792 27.740 0.087 0.000 2.134 317 C HN 0.000 nan 8.230 nan 0.000 0.568