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 3igx_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXQKSVLEQL KQVTXVVADT GDFELIKKYK PVDATTNPSL ILKAVKEQKY DATA SEQUENCE SNLVAETISK VKANNPDLNS DDLVKEIAIE ILVSFGIKIL DVIEGKVSSE DATA SEQUENCE VDARVSFNSA TTIDYAKRII ARYESNGIPK DRVLIKIAAT WEGIKAAKLL DATA SEQUENCE QKEGINCNLT LIFDKAQAKA CAEAGVYLVS PFVGRITDWQ XQQNNLKTFP DATA SEQUENCE AIADDDGVNS VKAIYKLYKS HGFKTIVXGA SFRNVEQVIA LAGCDALTIS DATA SEQUENCE PVLLEELKNR DEHLEVKLTK NDDVVTQSPQ ISEADFRWLX NENAXATHKL DATA SEQUENCE AEGIRLFTKD TIELENIIKQ NL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.598 177.584 0.023 0.000 1.274 0 A CA 0.000 52.051 52.037 0.024 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 K N 0.480 120.887 120.400 0.012 0.000 2.238 3 K HA 0.571 4.918 4.320 0.046 0.000 0.239 3 K C 0.444 177.041 176.600 -0.005 0.000 0.987 3 K CA -0.560 55.729 56.287 0.003 0.000 0.857 3 K CB 1.605 34.103 32.500 -0.002 0.000 1.154 3 K HN 0.457 nan 8.250 nan 0.000 0.439 4 S N -0.801 114.895 115.700 -0.006 0.000 2.589 4 S HA 0.054 4.552 4.470 0.046 0.000 0.265 4 S C 1.478 176.059 174.600 -0.032 0.000 1.342 4 S CA -0.618 57.574 58.200 -0.012 0.000 1.005 4 S CB 0.511 63.710 63.200 -0.002 0.000 0.909 4 S HN 0.251 nan 8.310 nan 0.000 0.555 5 V N 1.395 121.283 119.914 -0.043 0.000 2.407 5 V HA -0.134 4.014 4.120 0.046 0.000 0.248 5 V C 2.353 178.407 176.094 -0.067 0.000 1.055 5 V CA 1.871 64.130 62.300 -0.069 0.000 1.049 5 V CB -1.158 30.619 31.823 -0.077 0.000 0.662 5 V HN 0.826 nan 8.190 nan 0.000 0.455 6 L N 0.515 121.709 121.223 -0.048 0.000 2.012 6 L HA -0.176 4.191 4.340 0.046 0.000 0.210 6 L C 2.414 179.268 176.870 -0.026 0.000 1.073 6 L CA 2.368 57.184 54.840 -0.039 0.000 0.748 6 L CB -0.755 41.300 42.059 -0.006 0.000 0.891 6 L HN 0.363 nan 8.230 nan 0.000 0.431 7 E N -0.644 119.547 120.200 -0.015 0.000 2.077 7 E HA -0.231 4.146 4.350 0.046 0.000 0.193 7 E C 2.193 178.778 176.600 -0.025 0.000 0.989 7 E CA 1.514 57.908 56.400 -0.010 0.000 0.800 7 E CB -0.181 29.517 29.700 -0.002 0.000 0.746 7 E HN 0.657 nan 8.360 nan 0.000 0.452 8 Q N -0.477 119.296 119.800 -0.045 0.000 2.084 8 Q HA -0.144 4.224 4.340 0.046 0.000 0.202 8 Q C 2.190 178.149 176.000 -0.069 0.000 0.978 8 Q CA 1.289 57.052 55.803 -0.066 0.000 0.844 8 Q CB -0.223 28.448 28.738 -0.112 0.000 0.898 8 Q HN 0.270 nan 8.270 nan 0.000 0.426 9 L N 1.403 122.583 121.223 -0.073 0.000 2.083 9 L HA -0.180 4.187 4.340 0.046 0.000 0.209 9 L C 1.732 178.573 176.870 -0.048 0.000 1.083 9 L CA 1.816 56.611 54.840 -0.074 0.000 0.752 9 L CB -0.196 41.809 42.059 -0.089 0.000 0.899 9 L HN -0.009 nan 8.230 nan 0.000 0.433 10 K N -0.979 119.402 120.400 -0.032 0.000 2.280 10 K HA -0.156 4.192 4.320 0.046 0.000 0.202 10 K C 1.925 178.520 176.600 -0.008 0.000 1.047 10 K CA 0.996 57.276 56.287 -0.013 0.000 0.942 10 K CB -0.085 32.415 32.500 -0.001 0.000 0.739 10 K HN 0.442 nan 8.250 nan 0.000 0.457 11 Q N -0.158 119.633 119.800 -0.015 0.000 2.311 11 Q HA -0.061 4.306 4.340 0.046 0.000 0.203 11 Q C 1.992 177.989 176.000 -0.005 0.000 0.954 11 Q CA 1.183 56.982 55.803 -0.008 0.000 0.885 11 Q CB 0.382 29.113 28.738 -0.012 0.000 0.963 11 Q HN 0.370 nan 8.270 nan 0.000 0.471 12 V N -4.907 114.998 119.914 -0.014 0.000 3.556 12 V HA 0.341 4.488 4.120 0.046 0.000 0.287 12 V C 0.681 176.773 176.094 -0.003 0.000 1.422 12 V CA 0.045 62.339 62.300 -0.009 0.000 1.038 12 V CB 1.084 32.892 31.823 -0.025 0.000 0.850 12 V HN -0.039 nan 8.190 nan 0.000 0.437 16 V N 2.815 122.746 119.914 0.029 0.000 2.604 16 V HA 0.904 5.052 4.120 0.046 0.000 0.305 16 V C 0.322 176.439 176.094 0.038 0.000 1.043 16 V CA -0.405 61.921 62.300 0.044 0.000 0.888 16 V CB 2.111 33.965 31.823 0.052 0.000 0.995 16 V HN 1.135 nan 8.190 nan 0.000 0.429 17 A N 2.019 124.871 122.820 0.054 0.000 2.274 17 A HA 0.612 4.959 4.320 0.046 0.000 0.309 17 A C -0.383 177.233 177.584 0.053 0.000 1.226 17 A CA -0.276 51.793 52.037 0.053 0.000 0.853 17 A CB 0.462 19.521 19.000 0.099 0.000 1.146 17 A HN 0.806 nan 8.150 nan 0.000 0.518 18 D N 1.730 122.152 120.400 0.037 0.000 2.499 18 D HA 0.497 5.164 4.640 0.046 0.000 0.225 18 D C -0.306 176.018 176.300 0.040 0.000 1.124 18 D CA 0.715 54.735 54.000 0.035 0.000 0.938 18 D CB 0.295 41.108 40.800 0.021 0.000 1.014 18 D HN 0.503 nan 8.370 nan 0.000 0.517 19 T N 0.185 114.771 114.554 0.054 0.000 2.827 19 T HA 0.501 4.879 4.350 0.046 0.000 0.328 19 T C 0.628 175.368 174.700 0.066 0.000 1.598 19 T CA -0.312 61.823 62.100 0.058 0.000 1.043 19 T CB 0.922 69.838 68.868 0.080 0.000 1.447 19 T HN 0.087 nan 8.240 nan 0.000 0.491 20 G N 0.835 109.654 108.800 0.033 0.000 3.126 20 G HA2 0.172 4.159 3.960 0.046 0.000 0.224 20 G HA3 0.172 4.159 3.960 0.046 0.000 0.224 20 G C 0.264 175.219 174.900 0.092 0.000 1.142 20 G CA -0.024 45.089 45.100 0.022 0.000 0.759 20 G HN 0.652 nan 8.290 nan 0.000 0.550 21 D N 1.332 121.789 120.400 0.095 0.000 2.508 21 D HA 0.112 4.779 4.640 0.046 0.000 0.224 21 D C 1.599 177.946 176.300 0.078 0.000 1.171 21 D CA -1.001 53.066 54.000 0.113 0.000 1.006 21 D CB -0.293 40.596 40.800 0.148 0.000 1.073 21 D HN 0.271 nan 8.370 nan 0.000 0.513 22 F N 1.383 121.406 119.950 0.122 0.000 2.202 22 F HA -0.056 4.496 4.527 0.042 0.000 0.301 22 F C 1.631 177.517 175.800 0.143 0.000 1.082 22 F CA 0.619 58.679 58.000 0.100 0.000 1.313 22 F CB -0.573 38.443 39.000 0.026 0.000 1.024 22 F HN 0.181 nan 8.300 nan 0.000 0.495 23 E N 1.146 121.308 120.200 -0.063 0.000 2.204 23 E HA -0.112 4.266 4.350 0.046 0.000 0.195 23 E C 2.221 178.857 176.600 0.060 0.000 0.990 23 E CA 1.126 57.565 56.400 0.064 0.000 0.821 23 E CB -0.279 29.424 29.700 0.005 0.000 0.750 23 E HN 0.530 nan 8.360 nan 0.000 0.477 24 L N 0.539 121.806 121.223 0.074 0.000 2.240 24 L HA -0.086 4.282 4.340 0.046 0.000 0.211 24 L C 2.318 179.246 176.870 0.096 0.000 1.106 24 L CA 0.495 55.385 54.840 0.083 0.000 0.793 24 L CB -0.285 41.874 42.059 0.167 0.000 0.927 24 L HN 0.162 nan 8.230 nan 0.000 0.446 25 I N 0.949 121.614 120.570 0.158 0.000 2.248 25 I HA -0.352 3.846 4.170 0.046 0.000 0.248 25 I C 2.650 178.818 176.117 0.085 0.000 1.107 25 I CA 1.649 63.056 61.300 0.179 0.000 1.373 25 I CB -0.349 37.761 38.000 0.183 0.000 1.055 25 I HN 0.389 nan 8.210 nan 0.000 0.418 26 K N 2.352 122.771 120.400 0.033 0.000 2.103 26 K HA -0.200 4.148 4.320 0.046 0.000 0.207 26 K C 1.826 178.357 176.600 -0.116 0.000 1.048 26 K CA 1.620 57.899 56.287 -0.013 0.000 0.930 26 K CB -0.461 32.040 32.500 0.003 0.000 0.716 26 K HN 0.418 nan 8.250 nan 0.000 0.444 27 K N -0.626 119.598 120.400 -0.294 0.000 2.504 27 K HA -0.076 4.272 4.320 0.046 0.000 0.195 27 K C 0.452 176.664 176.600 -0.647 0.000 1.036 27 K CA 0.803 56.788 56.287 -0.504 0.000 0.984 27 K CB -0.034 32.103 32.500 -0.605 0.000 0.788 27 K HN 0.267 nan 8.250 nan 0.000 0.488 28 Y N 0.766 121.079 120.300 0.022 0.000 2.430 28 Y HA 0.260 4.837 4.550 0.045 0.000 0.254 28 Y C -0.242 175.667 175.900 0.015 0.000 1.088 28 Y CA -0.940 57.168 58.100 0.014 0.000 1.267 28 Y CB 0.671 39.139 38.460 0.013 0.000 1.204 28 Y HN -0.155 nan 8.280 nan 0.000 0.515 29 K N 0.845 121.310 120.400 0.107 0.000 3.451 29 K HA -0.152 4.195 4.320 0.046 0.000 0.273 29 K C -2.862 173.789 176.600 0.085 0.000 0.944 29 K CA 0.355 56.688 56.287 0.076 0.000 0.734 29 K CB -1.740 30.787 32.500 0.045 0.000 1.437 29 K HN 0.345 nan 8.250 nan 0.000 0.454 30 P HA 0.159 nan 4.420 nan 0.000 0.276 30 P C 1.139 178.476 177.300 0.061 0.000 1.252 30 P CA -0.558 62.589 63.100 0.078 0.000 0.802 30 P CB 0.934 32.687 31.700 0.088 0.000 1.035 31 V N -0.224 119.720 119.914 0.051 0.000 2.273 31 V HA -0.032 4.115 4.120 0.046 0.000 0.242 31 V C 0.828 176.951 176.094 0.048 0.000 1.035 31 V CA 1.871 64.199 62.300 0.046 0.000 1.013 31 V CB -0.802 31.048 31.823 0.045 0.000 0.652 31 V HN 0.533 nan 8.190 nan 0.000 0.452 32 D N -1.607 118.826 120.400 0.054 0.000 2.525 32 D HA 0.764 5.431 4.640 0.046 0.000 0.249 32 D C -0.397 175.938 176.300 0.059 0.000 1.072 32 D CA 0.092 54.124 54.000 0.053 0.000 1.067 32 D CB 1.913 42.750 40.800 0.062 0.000 1.282 32 D HN 0.338 nan 8.370 nan 0.000 0.587 33 A N -0.305 122.550 122.820 0.058 0.000 2.539 33 A HA 0.730 5.077 4.320 0.046 0.000 0.296 33 A C -0.785 176.834 177.584 0.059 0.000 1.073 33 A CA -0.656 51.421 52.037 0.067 0.000 0.700 33 A CB 1.536 20.587 19.000 0.085 0.000 1.296 33 A HN 0.485 nan 8.150 nan 0.000 0.405 34 T N -0.797 113.790 114.554 0.056 0.000 2.876 34 T HA 0.805 5.183 4.350 0.046 0.000 0.289 34 T C -0.122 174.601 174.700 0.039 0.000 1.014 34 T CA -0.053 62.074 62.100 0.045 0.000 0.986 34 T CB 1.446 70.337 68.868 0.039 0.000 1.021 34 T HN 1.553 nan 8.240 nan 0.000 0.458 35 T N -0.099 114.471 114.554 0.026 0.000 2.907 35 T HA 0.842 5.220 4.350 0.046 0.000 0.290 35 T C -0.837 173.830 174.700 -0.054 0.000 1.066 35 T CA -0.864 61.236 62.100 -0.001 0.000 1.012 35 T CB 1.752 70.626 68.868 0.010 0.000 1.184 35 T HN 1.035 nan 8.240 nan 0.000 0.522 36 N N -0.925 117.708 118.700 -0.113 0.000 2.934 36 N HA 0.504 5.272 4.740 0.046 0.000 0.253 36 N C -2.842 172.490 175.510 -0.297 0.000 1.466 36 N CA -1.903 50.968 53.050 -0.298 0.000 0.858 36 N CB 0.649 38.919 38.487 -0.362 0.000 1.459 36 N HN 0.248 nan 8.380 nan 0.000 0.532 37 P HA -0.058 nan 4.420 nan 0.000 0.218 37 P C 0.639 177.915 177.300 -0.040 0.000 1.148 37 P CA 1.449 64.416 63.100 -0.221 0.000 0.822 37 P CB 0.172 31.734 31.700 -0.230 0.000 0.784 38 S N -0.812 114.932 115.700 0.073 0.000 2.371 38 S HA -0.017 4.481 4.470 0.046 0.000 0.224 38 S C 1.808 176.439 174.600 0.051 0.000 1.029 38 S CA 0.917 59.207 58.200 0.150 0.000 0.978 38 S CB -0.972 62.401 63.200 0.288 0.000 0.833 38 S HN 0.128 nan 8.310 nan 0.000 0.466 39 L N 1.087 122.321 121.223 0.017 0.000 2.141 39 L HA -0.042 4.325 4.340 0.046 0.000 0.209 39 L C 2.101 178.903 176.870 -0.114 0.000 1.094 39 L CA 0.659 55.483 54.840 -0.027 0.000 0.763 39 L CB -0.473 41.576 42.059 -0.016 0.000 0.908 39 L HN 0.287 nan 8.230 nan 0.000 0.437 40 I N -0.322 120.162 120.570 -0.143 0.000 2.252 40 I HA -0.251 3.947 4.170 0.046 0.000 0.245 40 I C 2.519 178.513 176.117 -0.206 0.000 1.102 40 I CA 1.251 62.401 61.300 -0.250 0.000 1.385 40 I CB -0.849 37.052 38.000 -0.165 0.000 1.064 40 I HN 0.252 nan 8.210 nan 0.000 0.414 41 L N 1.429 122.599 121.223 -0.088 0.000 2.012 41 L HA -0.236 4.132 4.340 0.046 0.000 0.210 41 L C 2.577 179.424 176.870 -0.038 0.000 1.073 41 L CA 2.039 56.856 54.840 -0.037 0.000 0.748 41 L CB -0.832 41.232 42.059 0.008 0.000 0.891 41 L HN 0.146 nan 8.230 nan 0.000 0.431 42 K N -0.705 119.672 120.400 -0.038 0.000 2.032 42 K HA -0.198 4.149 4.320 0.046 0.000 0.209 42 K C 1.971 178.555 176.600 -0.027 0.000 1.048 42 K CA 1.583 57.859 56.287 -0.017 0.000 0.927 42 K CB -0.335 32.162 32.500 -0.005 0.000 0.712 42 K HN 0.476 nan 8.250 nan 0.000 0.441 43 A N 0.444 123.195 122.820 -0.116 0.000 1.969 43 A HA -0.073 4.274 4.320 0.046 0.000 0.218 43 A C 2.153 179.748 177.584 0.018 0.000 1.169 43 A CA 1.406 53.378 52.037 -0.109 0.000 0.635 43 A CB -0.308 18.375 19.000 -0.529 0.000 0.810 43 A HN 0.202 nan 8.150 nan 0.000 0.445 44 V N -0.464 119.417 119.914 -0.055 0.000 2.407 44 V HA -0.140 4.007 4.120 0.046 0.000 0.245 44 V C 2.428 178.587 176.094 0.108 0.000 1.041 44 V CA 2.128 64.496 62.300 0.113 0.000 1.040 44 V CB -0.447 31.421 31.823 0.075 0.000 0.671 44 V HN 0.587 nan 8.190 nan 0.000 0.455 45 K N 0.088 120.522 120.400 0.057 0.000 2.155 45 K HA -0.054 4.293 4.320 0.046 0.000 0.203 45 K C 0.782 177.411 176.600 0.049 0.000 1.052 45 K CA 0.602 56.919 56.287 0.049 0.000 0.948 45 K CB 0.099 32.619 32.500 0.032 0.000 0.728 45 K HN 0.556 nan 8.250 nan 0.000 0.448 46 E N 0.680 120.910 120.200 0.051 0.000 2.390 46 E HA -0.031 4.346 4.350 0.046 0.000 0.261 46 E C 0.661 177.281 176.600 0.032 0.000 1.076 46 E CA -0.343 56.075 56.400 0.031 0.000 0.905 46 E CB 0.885 30.597 29.700 0.019 0.000 0.984 46 E HN 0.127 nan 8.360 nan 0.000 0.427 47 Q N 1.811 121.609 119.800 -0.003 0.000 2.364 47 Q HA -0.158 4.210 4.340 0.046 0.000 0.207 47 Q C 1.692 177.656 176.000 -0.060 0.000 0.970 47 Q CA 0.925 56.721 55.803 -0.012 0.000 0.888 47 Q CB -0.068 28.658 28.738 -0.020 0.000 0.951 47 Q HN 0.476 nan 8.270 nan 0.000 0.469 48 K N 0.127 120.436 120.400 -0.153 0.000 2.059 48 K HA -0.189 4.159 4.320 0.046 0.000 0.212 48 K C 0.401 176.722 176.600 -0.465 0.000 1.050 48 K CA 1.428 57.479 56.287 -0.393 0.000 0.927 48 K CB 0.029 32.152 32.500 -0.628 0.000 0.714 48 K HN 0.158 nan 8.250 nan 0.000 0.447 49 Y N 0.329 120.676 120.300 0.079 0.000 2.751 49 Y HA 0.139 4.716 4.550 0.045 0.000 0.289 49 Y C 1.629 177.603 175.900 0.124 0.000 1.110 49 Y CA -0.147 58.030 58.100 0.128 0.000 1.251 49 Y CB 0.209 38.836 38.460 0.277 0.000 1.178 49 Y HN 0.148 nan 8.280 nan 0.000 0.540 50 S N -0.542 115.253 115.700 0.159 0.000 2.383 50 S HA -0.239 4.258 4.470 0.046 0.000 0.229 50 S C 1.763 176.427 174.600 0.107 0.000 1.030 50 S CA 1.730 60.004 58.200 0.122 0.000 1.002 50 S CB -0.192 63.048 63.200 0.067 0.000 0.829 50 S HN 0.443 nan 8.310 nan 0.000 0.467 51 N N 1.985 120.743 118.700 0.096 0.000 2.058 51 N HA -0.018 4.750 4.740 0.046 0.000 0.191 51 N C 1.687 177.236 175.510 0.065 0.000 1.037 51 N CA 1.309 54.401 53.050 0.071 0.000 0.848 51 N CB -0.967 37.558 38.487 0.063 0.000 1.021 51 N HN 0.397 nan 8.380 nan 0.000 0.422 52 L N 1.147 122.421 121.223 0.086 0.000 2.013 52 L HA -0.117 4.251 4.340 0.046 0.000 0.212 52 L C 2.011 178.876 176.870 -0.009 0.000 1.073 52 L CA 1.369 56.210 54.840 0.001 0.000 0.753 52 L CB -0.665 41.351 42.059 -0.071 0.000 0.890 52 L HN -0.064 nan 8.230 nan 0.000 0.432 53 V N 0.077 120.035 119.914 0.075 0.000 2.295 53 V HA -0.310 3.838 4.120 0.046 0.000 0.246 53 V C 2.817 178.947 176.094 0.061 0.000 1.049 53 V CA 1.746 64.108 62.300 0.104 0.000 1.024 53 V CB -1.465 30.465 31.823 0.178 0.000 0.648 53 V HN 0.631 nan 8.190 nan 0.000 0.447 54 A N -0.443 122.411 122.820 0.056 0.000 1.908 54 A HA -0.267 4.080 4.320 0.046 0.000 0.218 54 A C 2.172 179.768 177.584 0.019 0.000 1.181 54 A CA 2.042 54.102 52.037 0.037 0.000 0.627 54 A CB -0.489 18.532 19.000 0.036 0.000 0.818 54 A HN 0.653 nan 8.150 nan 0.000 0.445 55 E N -0.954 119.251 120.200 0.009 0.000 2.072 55 E HA -0.112 4.265 4.350 0.046 0.000 0.191 55 E C 2.076 178.666 176.600 -0.017 0.000 0.985 55 E CA 1.520 57.916 56.400 -0.007 0.000 0.801 55 E CB -0.282 29.408 29.700 -0.018 0.000 0.750 55 E HN 0.620 nan 8.360 nan 0.000 0.452 56 T N 1.481 116.022 114.554 -0.022 0.000 2.777 56 T HA -0.111 4.267 4.350 0.046 0.000 0.266 56 T C 2.000 176.694 174.700 -0.009 0.000 1.040 56 T CA 0.825 62.908 62.100 -0.028 0.000 1.141 56 T CB -0.172 68.677 68.868 -0.032 0.000 0.868 56 T HN 0.104 nan 8.240 nan 0.000 0.444 57 I N 1.277 121.852 120.570 0.008 0.000 2.163 57 I HA -0.202 3.996 4.170 0.046 0.000 0.243 57 I C 2.714 178.833 176.117 0.004 0.000 1.085 57 I CA 1.070 62.378 61.300 0.013 0.000 1.347 57 I CB -0.432 37.583 38.000 0.024 0.000 1.044 57 I HN 0.203 nan 8.210 nan 0.000 0.408 58 S N 0.499 116.200 115.700 0.002 0.000 2.356 58 S HA -0.251 4.247 4.470 0.046 0.000 0.223 58 S C 1.977 176.573 174.600 -0.007 0.000 1.032 58 S CA 1.553 59.753 58.200 -0.001 0.000 1.005 58 S CB -0.319 62.881 63.200 -0.001 0.000 0.867 58 S HN 0.367 nan 8.310 nan 0.000 0.449 59 K N 1.174 121.565 120.400 -0.014 0.000 2.009 59 K HA -0.120 4.228 4.320 0.046 0.000 0.210 59 K C 1.972 178.560 176.600 -0.020 0.000 1.049 59 K CA 1.580 57.855 56.287 -0.021 0.000 0.929 59 K CB -0.343 32.139 32.500 -0.031 0.000 0.714 59 K HN 0.183 nan 8.250 nan 0.000 0.440 60 V N 1.680 121.582 119.914 -0.019 0.000 2.343 60 V HA -0.249 3.899 4.120 0.046 0.000 0.247 60 V C 2.221 178.308 176.094 -0.011 0.000 1.051 60 V CA 1.959 64.248 62.300 -0.018 0.000 1.036 60 V CB -0.459 31.355 31.823 -0.015 0.000 0.654 60 V HN 0.367 nan 8.190 nan 0.000 0.451 61 K N 0.387 120.783 120.400 -0.006 0.000 2.032 61 K HA -0.172 4.175 4.320 0.046 0.000 0.209 61 K C 2.338 178.935 176.600 -0.005 0.000 1.048 61 K CA 1.630 57.915 56.287 -0.003 0.000 0.927 61 K CB -0.491 32.010 32.500 0.001 0.000 0.712 61 K HN 0.476 nan 8.250 nan 0.000 0.441 62 A N 1.906 124.721 122.820 -0.007 0.000 1.902 62 A HA -0.160 4.187 4.320 0.046 0.000 0.217 62 A C 1.640 179.217 177.584 -0.011 0.000 1.181 62 A CA 1.641 53.673 52.037 -0.008 0.000 0.623 62 A CB -0.383 18.611 19.000 -0.009 0.000 0.818 62 A HN 0.243 nan 8.150 nan 0.000 0.443 63 N N 0.468 119.160 118.700 -0.014 0.000 2.461 63 N HA -0.002 4.765 4.740 0.046 0.000 0.188 63 N C -0.325 175.176 175.510 -0.015 0.000 1.134 63 N CA 0.411 53.451 53.050 -0.016 0.000 0.878 63 N CB -0.005 38.469 38.487 -0.022 0.000 0.972 63 N HN 0.463 nan 8.380 nan 0.000 0.456 64 N N 0.361 119.054 118.700 -0.012 0.000 2.672 64 N HA 0.139 4.906 4.740 0.046 0.000 0.295 64 N C -2.100 173.406 175.510 -0.006 0.000 1.924 64 N CA -0.682 52.362 53.050 -0.010 0.000 0.851 64 N CB 1.808 40.289 38.487 -0.012 0.000 1.281 64 N HN 0.106 nan 8.380 nan 0.000 0.494 65 P HA -0.008 nan 4.420 nan 0.000 0.226 65 P C 0.273 177.572 177.300 -0.002 0.000 1.153 65 P CA 1.032 64.130 63.100 -0.003 0.000 0.777 65 P CB 0.496 32.194 31.700 -0.003 0.000 0.794 66 D N -0.523 119.875 120.400 -0.003 0.000 2.339 66 D HA 0.108 4.775 4.640 0.046 0.000 0.217 66 D C 0.862 177.162 176.300 0.000 0.000 1.050 66 D CA 0.203 54.202 54.000 -0.001 0.000 0.856 66 D CB 0.027 40.825 40.800 -0.002 0.000 0.922 66 D HN 0.253 nan 8.370 nan 0.000 0.518 67 L N 1.878 123.102 121.223 0.000 0.000 2.350 67 L HA 0.169 4.536 4.340 0.046 0.000 0.275 67 L C 0.888 177.762 176.870 0.005 0.000 1.099 67 L CA -0.963 53.879 54.840 0.003 0.000 0.808 67 L CB 0.571 42.631 42.059 0.002 0.000 1.149 67 L HN -0.066 nan 8.230 nan 0.000 0.442 68 N N 0.229 118.934 118.700 0.007 0.000 2.294 68 N HA -0.016 4.752 4.740 0.046 0.000 0.248 68 N C 0.744 176.261 175.510 0.011 0.000 1.300 68 N CA -0.248 52.807 53.050 0.009 0.000 0.925 68 N CB 0.394 38.887 38.487 0.010 0.000 1.188 68 N HN 0.530 nan 8.380 nan 0.000 0.512 69 S N -0.988 114.719 115.700 0.012 0.000 2.368 69 S HA -0.153 4.345 4.470 0.046 0.000 0.225 69 S C 0.853 175.463 174.600 0.018 0.000 1.030 69 S CA 1.276 59.485 58.200 0.014 0.000 0.999 69 S CB -0.574 62.635 63.200 0.014 0.000 0.844 69 S HN 0.561 nan 8.310 nan 0.000 0.459 70 D N 1.431 121.843 120.400 0.019 0.000 2.084 70 D HA -0.076 4.591 4.640 0.046 0.000 0.194 70 D C 1.697 178.013 176.300 0.026 0.000 0.990 70 D CA 1.244 55.258 54.000 0.023 0.000 0.826 70 D CB -0.678 40.135 40.800 0.023 0.000 0.971 70 D HN 0.418 nan 8.370 nan 0.000 0.453 71 D N 0.188 120.601 120.400 0.021 0.000 2.144 71 D HA -0.110 4.557 4.640 0.046 0.000 0.199 71 D C 2.187 178.497 176.300 0.018 0.000 0.984 71 D CA 0.265 54.277 54.000 0.020 0.000 0.834 71 D CB -0.276 40.532 40.800 0.014 0.000 0.955 71 D HN 0.115 nan 8.370 nan 0.000 0.465 72 L N 0.741 121.973 121.223 0.015 0.000 2.046 72 L HA -0.130 4.237 4.340 0.046 0.000 0.208 72 L C 2.229 179.110 176.870 0.018 0.000 1.077 72 L CA 1.299 56.146 54.840 0.012 0.000 0.747 72 L CB -0.532 41.533 42.059 0.011 0.000 0.896 72 L HN -0.145 nan 8.230 nan 0.000 0.432 73 V N 0.057 119.986 119.914 0.024 0.000 2.332 73 V HA -0.278 3.870 4.120 0.046 0.000 0.248 73 V C 2.705 178.822 176.094 0.040 0.000 1.055 73 V CA 1.806 64.124 62.300 0.031 0.000 1.038 73 V CB -0.804 31.038 31.823 0.032 0.000 0.651 73 V HN 0.428 nan 8.190 nan 0.000 0.450 74 K N -0.029 120.398 120.400 0.044 0.000 2.097 74 K HA -0.178 4.170 4.320 0.046 0.000 0.206 74 K C 2.088 178.719 176.600 0.052 0.000 1.049 74 K CA 1.392 57.718 56.287 0.066 0.000 0.933 74 K CB -0.320 32.226 32.500 0.076 0.000 0.717 74 K HN 0.482 nan 8.250 nan 0.000 0.442 75 E N 1.155 121.369 120.200 0.023 0.000 2.106 75 E HA -0.026 4.352 4.350 0.046 0.000 0.192 75 E C 1.924 178.523 176.600 -0.000 0.000 0.984 75 E CA 0.762 57.161 56.400 -0.002 0.000 0.806 75 E CB -0.146 29.547 29.700 -0.012 0.000 0.750 75 E HN 0.250 nan 8.360 nan 0.000 0.458 76 I N 0.227 120.805 120.570 0.014 0.000 2.252 76 I HA -0.242 3.955 4.170 0.046 0.000 0.245 76 I C 2.328 178.465 176.117 0.033 0.000 1.102 76 I CA 0.973 62.284 61.300 0.018 0.000 1.385 76 I CB -0.393 37.622 38.000 0.025 0.000 1.064 76 I HN 0.172 nan 8.210 nan 0.000 0.414 77 A N 0.773 123.623 122.820 0.050 0.000 1.908 77 A HA -0.233 4.114 4.320 0.046 0.000 0.218 77 A C 2.399 180.028 177.584 0.075 0.000 1.181 77 A CA 1.651 53.730 52.037 0.069 0.000 0.627 77 A CB -0.803 18.246 19.000 0.081 0.000 0.818 77 A HN 0.468 nan 8.150 nan 0.000 0.445 78 I N -1.032 119.576 120.570 0.063 0.000 2.353 78 I HA -0.183 4.015 4.170 0.046 0.000 0.248 78 I C 2.329 178.422 176.117 -0.039 0.000 1.119 78 I CA 1.923 63.239 61.300 0.027 0.000 1.417 78 I CB -0.036 37.923 38.000 -0.069 0.000 1.078 78 I HN 0.402 nan 8.210 nan 0.000 0.421 79 E N 1.064 121.237 120.200 -0.045 0.000 2.150 79 E HA -0.171 4.206 4.350 0.046 0.000 0.193 79 E C 1.971 178.542 176.600 -0.049 0.000 0.985 79 E CA 1.260 57.613 56.400 -0.078 0.000 0.814 79 E CB -0.206 29.455 29.700 -0.065 0.000 0.752 79 E HN 0.559 nan 8.360 nan 0.000 0.466 80 I N -0.060 120.525 120.570 0.025 0.000 2.252 80 I HA -0.211 3.986 4.170 0.046 0.000 0.245 80 I C 2.201 178.430 176.117 0.187 0.000 1.102 80 I CA 0.530 61.903 61.300 0.121 0.000 1.385 80 I CB -0.257 37.849 38.000 0.178 0.000 1.064 80 I HN 0.222 nan 8.210 nan 0.000 0.414 81 L N 0.663 121.949 121.223 0.104 0.000 2.012 81 L HA -0.193 4.174 4.340 0.046 0.000 0.210 81 L C 2.368 179.258 176.870 0.034 0.000 1.073 81 L CA 1.957 56.851 54.840 0.091 0.000 0.748 81 L CB -0.527 41.573 42.059 0.068 0.000 0.891 81 L HN -0.022 nan 8.230 nan 0.000 0.431 82 V N -0.969 118.858 119.914 -0.145 0.000 2.427 82 V HA -0.214 3.934 4.120 0.046 0.000 0.248 82 V C 2.560 178.466 176.094 -0.313 0.000 1.051 82 V CA 1.684 63.698 62.300 -0.476 0.000 1.048 82 V CB -0.562 30.835 31.823 -0.710 0.000 0.666 82 V HN 0.510 nan 8.190 nan 0.000 0.456 83 S N -0.052 115.534 115.700 -0.191 0.000 2.359 83 S HA -0.171 4.326 4.470 0.046 0.000 0.224 83 S C 1.786 176.233 174.600 -0.255 0.000 1.035 83 S CA 1.765 59.828 58.200 -0.228 0.000 1.018 83 S CB -0.459 62.590 63.200 -0.251 0.000 0.876 83 S HN 0.526 nan 8.310 nan 0.000 0.448 84 F N 1.815 121.703 119.950 -0.104 0.000 2.171 84 F HA -0.005 4.553 4.527 0.051 0.000 0.300 84 F C 2.618 178.379 175.800 -0.065 0.000 1.090 84 F CA 0.942 58.895 58.000 -0.077 0.000 1.293 84 F CB -1.057 37.943 39.000 -0.000 0.000 1.013 84 F HN 0.296 nan 8.300 nan 0.000 0.486 85 G N 0.223 109.119 108.800 0.159 0.000 2.440 85 G HA2 -0.225 3.763 3.960 0.046 0.000 0.218 85 G HA3 -0.225 3.763 3.960 0.046 0.000 0.218 85 G C 1.756 176.748 174.900 0.153 0.000 1.154 85 G CA 1.062 46.294 45.100 0.220 0.000 0.767 85 G HN 0.363 nan 8.290 nan 0.000 0.552 86 I N 0.191 120.796 120.570 0.058 0.000 2.252 86 I HA -0.108 4.089 4.170 0.046 0.000 0.245 86 I C 2.670 178.687 176.117 -0.166 0.000 1.102 86 I CA 0.860 62.153 61.300 -0.012 0.000 1.385 86 I CB -0.103 37.856 38.000 -0.070 0.000 1.064 86 I HN -0.004 nan 8.210 nan 0.000 0.414 87 K N 0.859 121.040 120.400 -0.365 0.000 2.097 87 K HA -0.090 4.257 4.320 0.046 0.000 0.206 87 K C 2.018 178.343 176.600 -0.458 0.000 1.049 87 K CA 1.428 57.285 56.287 -0.718 0.000 0.933 87 K CB -0.382 31.092 32.500 -1.711 0.000 0.717 87 K HN 0.379 nan 8.250 nan 0.000 0.442 88 I N 0.906 121.364 120.570 -0.187 0.000 2.202 88 I HA -0.262 3.936 4.170 0.046 0.000 0.242 88 I C 2.246 178.365 176.117 0.004 0.000 1.091 88 I CA 0.956 62.267 61.300 0.019 0.000 1.368 88 I CB -0.284 37.777 38.000 0.102 0.000 1.058 88 I HN 0.019 nan 8.210 nan 0.000 0.410 89 L N 0.351 121.568 121.223 -0.011 0.000 2.127 89 L HA -0.251 4.117 4.340 0.046 0.000 0.211 89 L C 1.879 178.734 176.870 -0.024 0.000 1.089 89 L CA 1.079 55.912 54.840 -0.012 0.000 0.757 89 L CB -0.711 41.342 42.059 -0.011 0.000 0.899 89 L HN 0.287 nan 8.230 nan 0.000 0.434 90 D N -0.424 119.943 120.400 -0.054 0.000 2.264 90 D HA -0.104 4.563 4.640 0.046 0.000 0.208 90 D C 1.825 178.116 176.300 -0.015 0.000 0.966 90 D CA 1.340 55.310 54.000 -0.050 0.000 0.864 90 D CB 0.160 40.903 40.800 -0.094 0.000 0.933 90 D HN 0.386 nan 8.370 nan 0.000 0.499 91 V N -1.428 118.491 119.914 0.008 0.000 3.427 91 V HA 0.313 4.461 4.120 0.046 0.000 0.305 91 V C 0.609 176.731 176.094 0.046 0.000 1.412 91 V CA -0.469 61.857 62.300 0.043 0.000 1.086 91 V CB -0.717 31.161 31.823 0.092 0.000 0.964 91 V HN 0.059 nan 8.190 nan 0.000 0.439 92 I N -3.668 116.922 120.570 0.033 0.000 3.042 92 I HA 0.635 4.832 4.170 0.046 0.000 0.310 92 I C 0.620 176.748 176.117 0.018 0.000 1.117 92 I CA -0.736 60.584 61.300 0.034 0.000 1.003 92 I CB 2.375 40.402 38.000 0.044 0.000 1.228 92 I HN -0.147 nan 8.210 nan 0.000 0.443 93 E N 1.997 122.208 120.200 0.019 0.000 2.340 93 E HA 0.183 4.560 4.350 0.046 0.000 0.194 93 E C 1.096 177.699 176.600 0.006 0.000 0.996 93 E CA 0.337 56.743 56.400 0.010 0.000 0.869 93 E CB 0.601 30.310 29.700 0.014 0.000 0.835 93 E HN 0.871 nan 8.360 nan 0.000 0.493 94 G N 1.220 110.028 108.800 0.012 0.000 2.829 94 G HA2 0.223 4.211 3.960 0.046 0.000 0.173 94 G HA3 0.223 4.211 3.960 0.046 0.000 0.173 94 G C -0.177 174.716 174.900 -0.013 0.000 1.476 94 G CA -0.450 44.655 45.100 0.009 0.000 1.072 94 G HN -0.093 nan 8.290 nan 0.000 0.577 95 K N -1.339 119.054 120.400 -0.011 0.000 2.166 95 K HA 0.606 4.954 4.320 0.046 0.000 0.245 95 K C -1.281 175.305 176.600 -0.023 0.000 0.967 95 K CA -0.658 55.601 56.287 -0.047 0.000 0.863 95 K CB 2.490 34.949 32.500 -0.067 0.000 1.107 95 K HN 0.215 nan 8.250 nan 0.000 0.436 96 V N 0.830 120.712 119.914 -0.053 0.000 2.628 96 V HA 0.344 4.492 4.120 0.046 0.000 0.306 96 V C -1.047 175.034 176.094 -0.021 0.000 1.045 96 V CA -0.400 61.895 62.300 -0.009 0.000 0.905 96 V CB 2.028 33.865 31.823 0.023 0.000 0.997 96 V HN 0.781 nan 8.190 nan 0.000 0.436 97 S N 4.110 119.822 115.700 0.020 0.000 2.442 97 S HA 0.611 5.109 4.470 0.046 0.000 0.297 97 S C -0.410 174.219 174.600 0.047 0.000 1.131 97 S CA -0.428 57.786 58.200 0.023 0.000 1.092 97 S CB 1.345 64.565 63.200 0.033 0.000 0.998 97 S HN 0.824 nan 8.310 nan 0.000 0.478 98 S N 2.359 118.098 115.700 0.065 0.000 2.519 98 S HA 0.323 4.820 4.470 0.046 0.000 0.309 98 S C -0.474 174.162 174.600 0.061 0.000 1.100 98 S CA -0.822 57.438 58.200 0.101 0.000 1.059 98 S CB 1.487 64.826 63.200 0.233 0.000 1.008 98 S HN 0.782 nan 8.310 nan 0.000 0.478 99 E N 2.563 122.764 120.200 0.001 0.000 2.249 99 E HA 0.430 4.807 4.350 0.046 0.000 0.280 99 E C 0.161 176.740 176.600 -0.035 0.000 1.016 99 E CA -0.847 55.520 56.400 -0.055 0.000 0.830 99 E CB 0.857 30.440 29.700 -0.195 0.000 1.081 99 E HN 0.523 nan 8.360 nan 0.000 0.395 100 V N 1.800 121.686 119.914 -0.046 0.000 3.096 100 V HA 0.077 4.224 4.120 0.046 0.000 0.306 100 V C 0.512 176.357 176.094 -0.416 0.000 1.088 100 V CA -0.702 61.505 62.300 -0.154 0.000 1.129 100 V CB 1.051 32.826 31.823 -0.080 0.000 1.014 100 V HN 0.779 nan 8.190 nan 0.000 0.486 101 D N 2.146 121.982 120.400 -0.939 0.000 2.487 101 D HA 0.121 4.789 4.640 0.046 0.000 0.243 101 D C 1.137 177.240 176.300 -0.328 0.000 1.154 101 D CA 0.784 54.406 54.000 -0.629 0.000 0.876 101 D CB 1.628 41.941 40.800 -0.812 0.000 1.161 101 D HN 0.921 nan 8.370 nan 0.000 0.478 102 A N 5.354 128.073 122.820 -0.168 0.000 2.076 102 A HA -0.187 4.160 4.320 0.046 0.000 0.220 102 A C 2.069 179.619 177.584 -0.058 0.000 1.160 102 A CA 1.014 53.013 52.037 -0.065 0.000 0.653 102 A CB -0.151 18.894 19.000 0.074 0.000 0.801 102 A HN 0.697 nan 8.150 nan 0.000 0.455 103 R N -0.478 119.986 120.500 -0.061 0.000 2.285 103 R HA -0.053 4.314 4.340 0.046 0.000 0.213 103 R C 1.392 177.689 176.300 -0.004 0.000 1.068 103 R CA 1.237 57.332 56.100 -0.007 0.000 1.004 103 R CB -0.300 29.998 30.300 -0.002 0.000 0.873 103 R HN 0.572 nan 8.270 nan 0.000 0.467 104 V N -3.134 116.738 119.914 -0.071 0.000 3.514 104 V HA 0.173 4.321 4.120 0.046 0.000 0.301 104 V C 1.228 177.267 176.094 -0.091 0.000 1.346 104 V CA 0.223 62.496 62.300 -0.045 0.000 1.156 104 V CB 0.867 32.660 31.823 -0.050 0.000 1.029 104 V HN -0.007 nan 8.190 nan 0.000 0.428 105 S N 1.134 116.723 115.700 -0.185 0.000 2.440 105 S HA 0.038 4.536 4.470 0.046 0.000 0.238 105 S C 0.999 175.222 174.600 -0.627 0.000 1.010 105 S CA 1.733 59.675 58.200 -0.429 0.000 0.972 105 S CB -0.447 62.396 63.200 -0.596 0.000 0.774 105 S HN 0.768 nan 8.310 nan 0.000 0.501 106 F N 1.106 121.069 119.950 0.022 0.000 2.684 106 F HA 0.412 4.961 4.527 0.037 0.000 0.298 106 F C 0.596 176.416 175.800 0.033 0.000 1.120 106 F CA -0.608 57.414 58.000 0.037 0.000 1.332 106 F CB 0.143 39.167 39.000 0.041 0.000 0.986 106 F HN 0.009 nan 8.300 nan 0.000 0.524 107 N N -0.123 118.634 118.700 0.095 0.000 2.577 107 N HA 0.128 4.896 4.740 0.046 0.000 0.275 107 N C 0.475 176.000 175.510 0.024 0.000 1.091 107 N CA 0.122 53.217 53.050 0.075 0.000 0.843 107 N CB 1.389 39.922 38.487 0.076 0.000 1.295 107 N HN -0.134 nan 8.380 nan 0.000 0.530 108 S N 1.748 117.458 115.700 0.016 0.000 2.359 108 S HA -0.146 4.352 4.470 0.046 0.000 0.224 108 S C 1.948 176.544 174.600 -0.007 0.000 1.035 108 S CA 1.563 59.751 58.200 -0.020 0.000 1.018 108 S CB -0.073 63.104 63.200 -0.038 0.000 0.876 108 S HN 0.726 nan 8.310 nan 0.000 0.448 109 A N 1.689 124.516 122.820 0.011 0.000 1.883 109 A HA -0.160 4.188 4.320 0.046 0.000 0.217 109 A C 2.465 180.065 177.584 0.026 0.000 1.186 109 A CA 2.297 54.343 52.037 0.016 0.000 0.624 109 A CB -1.457 17.556 19.000 0.022 0.000 0.822 109 A HN 0.652 nan 8.150 nan 0.000 0.444 110 T N -3.992 110.584 114.554 0.037 0.000 2.985 110 T HA -0.059 4.318 4.350 0.046 0.000 0.266 110 T C 1.732 176.477 174.700 0.074 0.000 1.076 110 T CA 1.775 63.910 62.100 0.058 0.000 1.135 110 T CB -0.689 68.216 68.868 0.062 0.000 0.890 110 T HN 0.300 nan 8.240 nan 0.000 0.480 111 T N 2.229 116.805 114.554 0.038 0.000 2.737 111 T HA 0.130 4.507 4.350 0.046 0.000 0.265 111 T C 1.861 176.595 174.700 0.056 0.000 1.038 111 T CA 1.208 63.327 62.100 0.033 0.000 1.144 111 T CB -0.421 68.433 68.868 -0.024 0.000 0.866 111 T HN 0.385 nan 8.240 nan 0.000 0.434 112 I N 1.305 121.891 120.570 0.026 0.000 2.226 112 I HA -0.192 4.005 4.170 0.046 0.000 0.245 112 I C 2.309 178.446 176.117 0.033 0.000 1.100 112 I CA 1.184 62.495 61.300 0.018 0.000 1.374 112 I CB -0.373 37.626 38.000 -0.001 0.000 1.057 112 I HN 0.147 nan 8.210 nan 0.000 0.413 113 D N 0.062 120.489 120.400 0.045 0.000 2.104 113 D HA -0.241 4.426 4.640 0.046 0.000 0.194 113 D C 1.991 178.314 176.300 0.038 0.000 0.994 113 D CA 1.543 55.564 54.000 0.036 0.000 0.830 113 D CB -0.406 40.421 40.800 0.046 0.000 0.959 113 D HN 0.355 nan 8.370 nan 0.000 0.452 114 Y N 1.313 121.608 120.300 -0.008 0.000 2.200 114 Y HA -0.126 4.482 4.550 0.098 0.000 0.290 114 Y C 2.350 178.248 175.900 -0.003 0.000 1.137 114 Y CA 1.508 59.605 58.100 -0.006 0.000 1.163 114 Y CB -0.199 38.255 38.460 -0.009 0.000 0.988 114 Y HN -0.054 nan 8.280 nan 0.000 0.518 115 A N 0.297 123.208 122.820 0.151 0.000 1.883 115 A HA -0.244 4.103 4.320 0.046 0.000 0.217 115 A C 2.169 179.763 177.584 0.017 0.000 1.186 115 A CA 2.150 54.239 52.037 0.086 0.000 0.624 115 A CB -0.560 18.472 19.000 0.054 0.000 0.822 115 A HN 0.488 nan 8.150 nan 0.000 0.444 116 K N -0.815 119.581 120.400 -0.007 0.000 2.148 116 K HA -0.095 4.252 4.320 0.046 0.000 0.204 116 K C 2.299 178.864 176.600 -0.059 0.000 1.050 116 K CA 1.299 57.570 56.287 -0.027 0.000 0.942 116 K CB -0.159 32.327 32.500 -0.024 0.000 0.724 116 K HN 0.394 nan 8.250 nan 0.000 0.446 117 R N 0.696 121.122 120.500 -0.124 0.000 2.081 117 R HA -0.047 4.320 4.340 0.046 0.000 0.235 117 R C 2.306 178.504 176.300 -0.169 0.000 1.131 117 R CA 1.206 57.192 56.100 -0.190 0.000 0.960 117 R CB -0.300 29.792 30.300 -0.346 0.000 0.856 117 R HN 0.165 nan 8.270 nan 0.000 0.436 118 I N 0.655 121.134 120.570 -0.152 0.000 2.179 118 I HA -0.302 3.896 4.170 0.046 0.000 0.242 118 I C 2.104 178.291 176.117 0.116 0.000 1.088 118 I CA 1.066 62.353 61.300 -0.021 0.000 1.357 118 I CB -0.280 37.777 38.000 0.096 0.000 1.051 118 I HN 0.132 nan 8.210 nan 0.000 0.409 119 I N 1.146 121.771 120.570 0.092 0.000 2.208 119 I HA -0.286 3.911 4.170 0.046 0.000 0.245 119 I C 2.838 179.001 176.117 0.076 0.000 1.097 119 I CA 1.805 63.165 61.300 0.100 0.000 1.363 119 I CB -1.546 36.467 38.000 0.021 0.000 1.051 119 I HN 0.205 nan 8.210 nan 0.000 0.413 120 A N 0.583 123.410 122.820 0.012 0.000 1.969 120 A HA -0.171 4.177 4.320 0.046 0.000 0.218 120 A C 2.334 179.907 177.584 -0.018 0.000 1.169 120 A CA 1.082 53.113 52.037 -0.011 0.000 0.635 120 A CB -0.334 18.643 19.000 -0.038 0.000 0.810 120 A HN 0.241 nan 8.150 nan 0.000 0.445 121 R N -1.372 119.100 120.500 -0.047 0.000 2.075 121 R HA -0.079 4.289 4.340 0.046 0.000 0.232 121 R C 1.863 178.106 176.300 -0.095 0.000 1.126 121 R CA 1.394 57.431 56.100 -0.105 0.000 0.963 121 R CB -1.092 29.098 30.300 -0.184 0.000 0.858 121 R HN 0.682 nan 8.270 nan 0.000 0.435 122 Y N 1.313 121.580 120.300 -0.054 0.000 2.181 122 Y HA -0.215 4.360 4.550 0.043 0.000 0.288 122 Y C 2.599 178.470 175.900 -0.049 0.000 1.146 122 Y CA 1.776 59.845 58.100 -0.051 0.000 1.164 122 Y CB -0.298 38.133 38.460 -0.048 0.000 0.982 122 Y HN 0.114 nan 8.280 nan 0.000 0.515 123 E N -0.192 120.076 120.200 0.113 0.000 2.051 123 E HA -0.202 4.175 4.350 0.046 0.000 0.192 123 E C 2.445 179.054 176.600 0.015 0.000 0.991 123 E CA 1.665 58.092 56.400 0.045 0.000 0.799 123 E CB -0.568 29.144 29.700 0.020 0.000 0.748 123 E HN 0.170 nan 8.360 nan 0.000 0.449 124 S N -0.367 115.332 115.700 -0.003 0.000 2.419 124 S HA -0.092 4.405 4.470 0.046 0.000 0.235 124 S C 1.189 175.774 174.600 -0.025 0.000 1.019 124 S CA 1.203 59.390 58.200 -0.021 0.000 0.982 124 S CB -0.400 62.777 63.200 -0.037 0.000 0.789 124 S HN 0.318 nan 8.310 nan 0.000 0.490 125 N N 0.498 119.185 118.700 -0.022 0.000 2.276 125 N HA 0.171 4.938 4.740 0.046 0.000 0.212 125 N C 1.016 176.524 175.510 -0.004 0.000 1.127 125 N CA 0.704 53.737 53.050 -0.028 0.000 0.834 125 N CB 0.507 38.959 38.487 -0.058 0.000 1.014 125 N HN 0.550 nan 8.380 nan 0.000 0.491 126 G N 0.875 109.678 108.800 0.005 0.000 2.148 126 G HA2 -0.230 3.757 3.960 0.046 0.000 0.254 126 G HA3 -0.230 3.757 3.960 0.046 0.000 0.254 126 G C -0.073 174.836 174.900 0.016 0.000 0.981 126 G CA -0.214 44.889 45.100 0.004 0.000 0.670 126 G HN 0.242 nan 8.290 nan 0.000 0.528 127 I N 2.059 122.659 120.570 0.050 0.000 2.312 127 I HA 0.345 4.543 4.170 0.046 0.000 0.290 127 I C -1.789 174.334 176.117 0.010 0.000 1.008 127 I CA -3.048 58.281 61.300 0.048 0.000 1.226 127 I CB 1.021 39.113 38.000 0.152 0.000 1.371 127 I HN -0.086 nan 8.210 nan 0.000 0.468 128 P HA 0.195 nan 4.420 nan 0.000 0.274 128 P C 0.428 177.665 177.300 -0.104 0.000 1.231 128 P CA -0.531 62.537 63.100 -0.053 0.000 0.790 128 P CB 0.818 32.487 31.700 -0.051 0.000 0.951 129 K N 0.593 120.933 120.400 -0.099 0.000 2.280 129 K HA -0.190 4.157 4.320 0.046 0.000 0.202 129 K C 1.099 177.597 176.600 -0.170 0.000 1.047 129 K CA 1.394 57.596 56.287 -0.140 0.000 0.942 129 K CB -0.580 31.859 32.500 -0.100 0.000 0.739 129 K HN 0.167 nan 8.250 nan 0.000 0.457 130 D N 1.619 121.934 120.400 -0.141 0.000 2.309 130 D HA -0.099 4.569 4.640 0.046 0.000 0.212 130 D C 1.289 177.482 176.300 -0.177 0.000 0.968 130 D CA 0.768 54.676 54.000 -0.153 0.000 0.882 130 D CB 0.163 40.898 40.800 -0.110 0.000 0.918 130 D HN 0.274 nan 8.370 nan 0.000 0.503 131 R N -0.695 119.695 120.500 -0.184 0.000 2.317 131 R HA 0.185 4.552 4.340 0.046 0.000 0.208 131 R C -0.283 175.865 176.300 -0.253 0.000 0.914 131 R CA -0.037 55.951 56.100 -0.186 0.000 1.060 131 R CB 1.250 31.459 30.300 -0.152 0.000 1.015 131 R HN 0.022 nan 8.270 nan 0.000 0.498 132 V N 1.714 121.442 119.914 -0.310 0.000 2.680 132 V HA 0.391 4.538 4.120 0.046 0.000 0.309 132 V C -0.332 175.621 176.094 -0.236 0.000 1.052 132 V CA -0.801 61.289 62.300 -0.351 0.000 0.908 132 V CB 2.546 34.024 31.823 -0.574 0.000 1.001 132 V HN 0.073 nan 8.190 nan 0.000 0.431 133 L N 4.773 125.901 121.223 -0.158 0.000 2.333 133 L HA 0.557 4.924 4.340 0.046 0.000 0.280 133 L C -0.792 176.053 176.870 -0.042 0.000 1.004 133 L CA -0.712 54.071 54.840 -0.095 0.000 0.820 133 L CB 1.866 43.909 42.059 -0.027 0.000 1.247 133 L HN 0.392 nan 8.230 nan 0.000 0.416 134 I N 3.357 123.912 120.570 -0.025 0.000 2.352 134 I HA 0.177 4.375 4.170 0.046 0.000 0.290 134 I C 0.343 176.469 176.117 0.015 0.000 1.036 134 I CA -0.097 61.210 61.300 0.012 0.000 1.336 134 I CB 1.034 39.045 38.000 0.018 0.000 1.407 134 I HN 0.572 nan 8.210 nan 0.000 0.497 135 K N 7.167 127.577 120.400 0.017 0.000 2.227 135 K HA 0.622 4.970 4.320 0.046 0.000 0.280 135 K C -0.980 175.612 176.600 -0.013 0.000 1.041 135 K CA -0.354 55.937 56.287 0.006 0.000 0.905 135 K CB 0.875 33.373 32.500 -0.003 0.000 1.068 135 K HN 0.494 nan 8.250 nan 0.000 0.470 136 I N 3.211 123.773 120.570 -0.014 0.000 2.533 136 I HA 0.273 4.470 4.170 0.046 0.000 0.290 136 I C -0.281 175.814 176.117 -0.036 0.000 1.056 136 I CA -1.074 60.203 61.300 -0.038 0.000 1.057 136 I CB 2.048 40.020 38.000 -0.047 0.000 1.240 136 I HN 0.662 nan 8.210 nan 0.000 0.423 137 A N 4.334 127.124 122.820 -0.050 0.000 2.520 137 A HA 0.464 4.811 4.320 0.046 0.000 0.245 137 A C 0.839 178.384 177.584 -0.067 0.000 1.072 137 A CA -0.018 51.991 52.037 -0.047 0.000 0.761 137 A CB 0.241 19.199 19.000 -0.070 0.000 1.004 137 A HN 0.907 nan 8.150 nan 0.000 0.499 138 A N 3.790 126.590 122.820 -0.033 0.000 3.029 138 A HA 0.442 4.790 4.320 0.046 0.000 0.251 138 A C 1.091 178.733 177.584 0.097 0.000 1.749 138 A CA 0.416 52.457 52.037 0.007 0.000 1.386 138 A CB -1.506 17.510 19.000 0.028 0.000 1.043 138 A HN 1.142 nan 8.150 nan 0.000 0.638 139 T N -3.828 110.744 114.554 0.031 0.000 2.847 139 T HA 0.148 4.526 4.350 0.046 0.000 0.279 139 T C 1.050 175.798 174.700 0.080 0.000 0.984 139 T CA -0.620 61.561 62.100 0.135 0.000 0.988 139 T CB 0.684 69.526 68.868 -0.043 0.000 1.040 139 T HN 0.581 nan 8.240 nan 0.000 0.528 140 W N 1.175 122.428 121.300 -0.078 0.000 2.321 140 W HA -0.198 4.488 4.660 0.043 0.000 0.306 140 W C 1.433 177.835 176.519 -0.195 0.000 1.217 140 W CA 1.958 59.074 57.345 -0.383 0.000 1.257 140 W CB -0.219 29.043 29.460 -0.331 0.000 1.145 140 W HN 0.842 nan 8.180 nan 0.000 0.509 141 E N -0.264 119.930 120.200 -0.010 0.000 2.077 141 E HA -0.118 4.260 4.350 0.046 0.000 0.193 141 E C 2.465 178.953 176.600 -0.187 0.000 0.989 141 E CA 1.815 58.164 56.400 -0.085 0.000 0.800 141 E CB -1.159 28.568 29.700 0.045 0.000 0.746 141 E HN 0.328 nan 8.360 nan 0.000 0.452 142 G N 0.599 109.291 108.800 -0.180 0.000 2.422 142 G HA2 -0.220 3.768 3.960 0.046 0.000 0.218 142 G HA3 -0.220 3.768 3.960 0.046 0.000 0.218 142 G C 1.619 176.392 174.900 -0.211 0.000 1.146 142 G CA 0.745 45.743 45.100 -0.171 0.000 0.769 142 G HN 0.183 nan 8.290 nan 0.000 0.547 143 I N 0.139 120.525 120.570 -0.307 0.000 2.252 143 I HA -0.108 4.090 4.170 0.046 0.000 0.245 143 I C 2.755 178.613 176.117 -0.431 0.000 1.102 143 I CA 0.847 61.922 61.300 -0.375 0.000 1.385 143 I CB -0.112 37.586 38.000 -0.505 0.000 1.064 143 I HN -0.030 nan 8.210 nan 0.000 0.414 144 K N 1.071 121.133 120.400 -0.564 0.000 2.063 144 K HA -0.148 4.199 4.320 0.046 0.000 0.208 144 K C 2.216 178.669 176.600 -0.245 0.000 1.048 144 K CA 1.696 57.715 56.287 -0.446 0.000 0.928 144 K CB -0.501 31.737 32.500 -0.437 0.000 0.713 144 K HN 0.344 nan 8.250 nan 0.000 0.442 145 A N 1.241 123.944 122.820 -0.195 0.000 1.873 145 A HA -0.075 4.273 4.320 0.046 0.000 0.215 145 A C 2.410 179.929 177.584 -0.107 0.000 1.186 145 A CA 2.042 54.007 52.037 -0.119 0.000 0.616 145 A CB -0.614 18.332 19.000 -0.089 0.000 0.823 145 A HN 0.306 nan 8.150 nan 0.000 0.442 146 A N -0.227 122.519 122.820 -0.124 0.000 1.940 146 A HA -0.193 4.154 4.320 0.046 0.000 0.219 146 A C 2.121 179.647 177.584 -0.098 0.000 1.176 146 A CA 2.060 54.039 52.037 -0.096 0.000 0.631 146 A CB -0.476 18.466 19.000 -0.097 0.000 0.814 146 A HN 0.569 nan 8.150 nan 0.000 0.446 147 K N -0.340 119.977 120.400 -0.137 0.000 2.063 147 K HA -0.101 4.247 4.320 0.046 0.000 0.208 147 K C 1.858 178.407 176.600 -0.085 0.000 1.048 147 K CA 1.524 57.738 56.287 -0.122 0.000 0.928 147 K CB -0.292 32.111 32.500 -0.163 0.000 0.713 147 K HN 0.506 nan 8.250 nan 0.000 0.442 148 L N 0.698 121.872 121.223 -0.083 0.000 2.072 148 L HA -0.158 4.210 4.340 0.046 0.000 0.205 148 L C 2.394 179.237 176.870 -0.045 0.000 1.079 148 L CA 0.810 55.615 54.840 -0.057 0.000 0.752 148 L CB -0.351 41.677 42.059 -0.053 0.000 0.906 148 L HN 0.214 nan 8.230 nan 0.000 0.436 149 L N -0.743 120.452 121.223 -0.047 0.000 2.046 149 L HA -0.227 4.140 4.340 0.046 0.000 0.208 149 L C 2.864 179.714 176.870 -0.034 0.000 1.077 149 L CA 1.122 55.940 54.840 -0.037 0.000 0.747 149 L CB -0.558 41.480 42.059 -0.034 0.000 0.896 149 L HN 0.338 nan 8.230 nan 0.000 0.432 150 Q N 0.308 120.087 119.800 -0.035 0.000 2.124 150 Q HA -0.206 4.162 4.340 0.046 0.000 0.202 150 Q C 2.162 178.148 176.000 -0.023 0.000 0.977 150 Q CA 1.364 57.153 55.803 -0.024 0.000 0.850 150 Q CB -0.208 28.519 28.738 -0.018 0.000 0.901 150 Q HN 0.518 nan 8.270 nan 0.000 0.429 151 K N 0.713 121.097 120.400 -0.028 0.000 2.209 151 K HA -0.128 4.220 4.320 0.046 0.000 0.204 151 K C 1.295 177.883 176.600 -0.021 0.000 1.048 151 K CA 0.885 57.158 56.287 -0.023 0.000 0.940 151 K CB 0.078 32.563 32.500 -0.025 0.000 0.729 151 K HN 0.279 nan 8.250 nan 0.000 0.451 152 E N -0.440 119.745 120.200 -0.024 0.000 2.444 152 E HA 0.067 4.444 4.350 0.046 0.000 0.191 152 E C 0.434 177.018 176.600 -0.028 0.000 1.041 152 E CA 0.081 56.467 56.400 -0.024 0.000 0.883 152 E CB 0.679 30.365 29.700 -0.024 0.000 1.024 152 E HN 0.433 nan 8.360 nan 0.000 0.470 153 G N 1.788 110.570 108.800 -0.029 0.000 2.148 153 G HA2 -0.291 3.697 3.960 0.046 0.000 0.254 153 G HA3 -0.291 3.697 3.960 0.046 0.000 0.254 153 G C 0.196 175.063 174.900 -0.055 0.000 0.981 153 G CA -0.124 44.954 45.100 -0.037 0.000 0.670 153 G HN 0.291 nan 8.290 nan 0.000 0.528 154 I N 1.553 122.093 120.570 -0.051 0.000 2.297 154 I HA 0.212 4.409 4.170 0.046 0.000 0.291 154 I C -0.092 175.985 176.117 -0.066 0.000 1.033 154 I CA -0.908 60.354 61.300 -0.063 0.000 1.253 154 I CB 0.713 38.686 38.000 -0.045 0.000 1.396 154 I HN -0.014 nan 8.210 nan 0.000 0.476 155 N N 5.623 124.254 118.700 -0.114 0.000 2.520 155 N HA 0.262 5.029 4.740 0.046 0.000 0.273 155 N C -0.819 174.653 175.510 -0.062 0.000 1.155 155 N CA -0.128 52.848 53.050 -0.123 0.000 0.967 155 N CB 1.323 39.575 38.487 -0.393 0.000 1.092 155 N HN 0.494 nan 8.380 nan 0.000 0.457 156 C N 1.315 120.630 119.300 0.025 0.000 2.614 156 C HA 0.437 4.925 4.460 0.046 0.000 0.320 156 C C 0.350 175.397 174.990 0.095 0.000 1.200 156 C CA -0.928 58.111 59.018 0.035 0.000 1.700 156 C CB 1.415 29.162 27.740 0.011 0.000 2.275 156 C HN 0.670 nan 8.230 nan 0.000 0.492 157 N N 2.135 120.876 118.700 0.068 0.000 2.518 157 N HA 0.335 5.102 4.740 0.046 0.000 0.254 157 N C -1.290 174.249 175.510 0.049 0.000 0.979 157 N CA -0.319 52.780 53.050 0.082 0.000 0.930 157 N CB 0.482 39.016 38.487 0.079 0.000 1.152 157 N HN 0.551 nan 8.380 nan 0.000 0.505 158 L N 2.590 123.837 121.223 0.041 0.000 2.278 158 L HA 0.298 4.665 4.340 0.046 0.000 0.287 158 L C 1.040 177.926 176.870 0.026 0.000 1.072 158 L CA 0.141 54.991 54.840 0.016 0.000 0.819 158 L CB 0.511 42.569 42.059 -0.002 0.000 1.176 158 L HN 0.528 nan 8.230 nan 0.000 0.435 159 T N 3.472 118.041 114.554 0.024 0.000 2.922 159 T HA 0.559 4.936 4.350 0.046 0.000 0.281 159 T C 0.726 175.357 174.700 -0.115 0.000 1.005 159 T CA -0.489 61.640 62.100 0.048 0.000 0.982 159 T CB 0.735 69.696 68.868 0.155 0.000 1.158 159 T HN 0.554 nan 8.240 nan 0.000 0.566 160 L N 0.836 121.818 121.223 -0.401 0.000 3.597 160 L HA -0.133 4.235 4.340 0.046 0.000 0.440 160 L C -0.399 176.014 176.870 -0.762 0.000 1.277 160 L CA 0.012 54.334 54.840 -0.863 0.000 0.852 160 L CB -1.567 40.317 42.059 -0.292 0.000 1.708 160 L HN 0.530 nan 8.230 nan 0.000 0.885 161 I N -0.025 120.098 120.570 -0.745 0.000 2.312 161 I HA 0.140 4.337 4.170 0.046 0.000 0.291 161 I C 0.737 176.422 176.117 -0.720 0.000 1.031 161 I CA 0.091 61.114 61.300 -0.462 0.000 1.293 161 I CB 0.700 38.590 38.000 -0.183 0.000 1.403 161 I HN 0.101 nan 8.210 nan 0.000 0.484 162 F N 2.892 122.779 119.950 -0.104 0.000 2.746 162 F HA 0.269 4.818 4.527 0.037 0.000 0.320 162 F C 0.614 176.346 175.800 -0.113 0.000 1.097 162 F CA -0.271 57.661 58.000 -0.114 0.000 1.195 162 F CB 0.531 39.425 39.000 -0.177 0.000 1.056 162 F HN 0.350 nan 8.300 nan 0.000 0.562 163 D N 0.651 121.068 120.400 0.028 0.000 2.756 163 D HA 0.126 4.794 4.640 0.046 0.000 0.226 163 D C 0.542 176.833 176.300 -0.015 0.000 1.186 163 D CA -0.239 53.750 54.000 -0.019 0.000 0.845 163 D CB 2.091 42.847 40.800 -0.074 0.000 1.610 163 D HN 0.195 nan 8.370 nan 0.000 0.465 164 K N 1.381 121.776 120.400 -0.009 0.000 2.211 164 K HA -0.110 4.238 4.320 0.046 0.000 0.204 164 K C 1.543 178.172 176.600 0.048 0.000 1.047 164 K CA 1.342 57.639 56.287 0.017 0.000 0.935 164 K CB -0.103 32.412 32.500 0.026 0.000 0.728 164 K HN 0.232 nan 8.250 nan 0.000 0.452 165 A N 1.765 124.597 122.820 0.020 0.000 1.902 165 A HA -0.203 4.144 4.320 0.046 0.000 0.217 165 A C 2.188 179.882 177.584 0.183 0.000 1.181 165 A CA 1.529 53.600 52.037 0.056 0.000 0.623 165 A CB -0.537 18.411 19.000 -0.086 0.000 0.818 165 A HN 0.471 nan 8.150 nan 0.000 0.443 166 Q N -0.729 119.156 119.800 0.142 0.000 2.050 166 Q HA -0.132 4.235 4.340 0.046 0.000 0.202 166 Q C 2.463 178.586 176.000 0.204 0.000 0.980 166 Q CA 1.533 57.526 55.803 0.316 0.000 0.840 166 Q CB -0.398 28.449 28.738 0.181 0.000 0.898 166 Q HN 0.687 nan 8.270 nan 0.000 0.424 167 A N 1.255 124.149 122.820 0.124 0.000 1.908 167 A HA -0.257 4.091 4.320 0.046 0.000 0.218 167 A C 1.982 179.687 177.584 0.202 0.000 1.181 167 A CA 1.796 53.921 52.037 0.146 0.000 0.627 167 A CB -0.464 18.560 19.000 0.040 0.000 0.818 167 A HN 0.241 nan 8.150 nan 0.000 0.445 168 K N -0.407 120.081 120.400 0.146 0.000 2.026 168 K HA -0.054 4.294 4.320 0.046 0.000 0.208 168 K C 2.142 178.697 176.600 -0.075 0.000 1.048 168 K CA 1.234 57.534 56.287 0.021 0.000 0.929 168 K CB -0.348 32.201 32.500 0.081 0.000 0.713 168 K HN 0.348 nan 8.250 nan 0.000 0.439 169 A N 0.637 123.507 122.820 0.084 0.000 1.933 169 A HA -0.168 4.180 4.320 0.046 0.000 0.218 169 A C 2.384 179.900 177.584 -0.114 0.000 1.175 169 A CA 1.640 53.702 52.037 0.042 0.000 0.628 169 A CB -0.977 18.139 19.000 0.192 0.000 0.814 169 A HN 0.568 nan 8.150 nan 0.000 0.444 170 C N -1.123 118.130 119.300 -0.079 0.000 2.432 170 C HA 0.043 4.530 4.460 0.046 0.000 0.277 170 C C 3.328 178.179 174.990 -0.231 0.000 1.249 170 C CA 0.840 59.788 59.018 -0.118 0.000 1.725 170 C CB -1.319 26.410 27.740 -0.019 0.000 2.028 170 C HN 0.714 nan 8.230 nan 0.000 0.477 171 A N 0.413 122.990 122.820 -0.406 0.000 1.933 171 A HA -0.209 4.138 4.320 0.046 0.000 0.218 171 A C 1.950 179.114 177.584 -0.700 0.000 1.175 171 A CA 1.695 53.244 52.037 -0.812 0.000 0.628 171 A CB -0.568 17.354 19.000 -1.796 0.000 0.814 171 A HN 0.733 nan 8.150 nan 0.000 0.444 172 E N -0.477 119.394 120.200 -0.548 0.000 2.274 172 E HA 0.023 4.401 4.350 0.046 0.000 0.194 172 E C 1.822 178.321 176.600 -0.168 0.000 0.996 172 E CA 0.628 56.864 56.400 -0.273 0.000 0.840 172 E CB -0.154 29.463 29.700 -0.138 0.000 0.772 172 E HN 0.617 nan 8.360 nan 0.000 0.491 173 A N 0.306 123.008 122.820 -0.196 0.000 2.251 173 A HA 0.269 4.617 4.320 0.046 0.000 0.209 173 A C 1.617 179.127 177.584 -0.123 0.000 1.187 173 A CA 0.632 52.572 52.037 -0.161 0.000 0.823 173 A CB -0.260 18.619 19.000 -0.201 0.000 0.846 173 A HN 0.280 nan 8.150 nan 0.000 0.486 174 G N -0.220 108.501 108.800 -0.131 0.000 2.176 174 G HA2 -0.136 3.851 3.960 0.046 0.000 0.252 174 G HA3 -0.136 3.851 3.960 0.046 0.000 0.252 174 G C 0.385 175.254 174.900 -0.053 0.000 1.024 174 G CA 0.482 45.533 45.100 -0.082 0.000 0.755 174 G HN 1.764 nan 8.290 nan 0.000 0.507 175 V N -2.486 117.383 119.914 -0.074 0.000 2.843 175 V HA 0.529 4.677 4.120 0.046 0.000 0.305 175 V C 1.513 177.626 176.094 0.032 0.000 1.065 175 V CA 0.270 62.562 62.300 -0.013 0.000 1.116 175 V CB 0.944 32.751 31.823 -0.027 0.000 0.968 175 V HN 0.462 nan 8.190 nan 0.000 0.487 176 Y N 4.272 124.556 120.300 -0.027 0.000 2.181 176 Y HA 0.195 4.771 4.550 0.044 0.000 0.288 176 Y C 0.701 176.613 175.900 0.020 0.000 1.146 176 Y CA 2.041 60.136 58.100 -0.007 0.000 1.164 176 Y CB 0.271 38.724 38.460 -0.011 0.000 0.982 176 Y HN 0.710 nan 8.280 nan 0.000 0.515 177 L N 0.175 121.426 121.223 0.047 0.000 2.506 177 L HA 0.556 4.923 4.340 0.046 0.000 0.257 177 L C -1.676 175.232 176.870 0.064 0.000 0.964 177 L CA -1.093 53.749 54.840 0.004 0.000 0.836 177 L CB 2.085 44.188 42.059 0.075 0.000 1.384 177 L HN -0.163 nan 8.230 nan 0.000 0.410 178 V N -0.196 119.756 119.914 0.062 0.000 2.769 178 V HA 0.707 4.854 4.120 0.046 0.000 0.312 178 V C -0.415 175.700 176.094 0.035 0.000 1.061 178 V CA -0.391 61.941 62.300 0.054 0.000 0.931 178 V CB 1.770 33.631 31.823 0.064 0.000 1.010 178 V HN 0.738 nan 8.190 nan 0.000 0.433 179 S N 4.778 120.505 115.700 0.044 0.000 2.252 179 S HA 0.445 4.943 4.470 0.046 0.000 0.180 179 S C -2.604 172.045 174.600 0.081 0.000 1.534 179 S CA -0.886 57.351 58.200 0.063 0.000 1.141 179 S CB 0.474 63.750 63.200 0.128 0.000 1.122 179 S HN 0.830 nan 8.310 nan 0.000 0.475 180 P HA 0.164 nan 4.420 nan 0.000 0.271 180 P C -0.560 176.733 177.300 -0.012 0.000 1.226 180 P CA -0.136 62.936 63.100 -0.045 0.000 0.765 180 P CB 0.219 31.871 31.700 -0.080 0.000 0.835 181 F N 1.955 121.662 119.950 -0.405 0.000 2.399 181 F HA 0.073 4.626 4.527 0.043 0.000 0.342 181 F C 1.795 177.463 175.800 -0.220 0.000 1.106 181 F CA -0.462 57.330 58.000 -0.346 0.000 1.196 181 F CB 1.095 39.852 39.000 -0.405 0.000 1.163 181 F HN 0.090 nan 8.300 nan 0.000 0.547 182 V N 2.024 121.822 119.914 -0.193 0.000 2.721 182 V HA 0.020 4.168 4.120 0.046 0.000 0.236 182 V C 2.095 178.193 176.094 0.008 0.000 1.116 182 V CA 1.324 63.552 62.300 -0.120 0.000 1.148 182 V CB -0.630 31.023 31.823 -0.284 0.000 0.886 182 V HN 1.003 nan 8.190 nan 0.000 0.490 183 G N 0.578 109.341 108.800 -0.062 0.000 2.469 183 G HA2 -0.256 3.732 3.960 0.046 0.000 0.219 183 G HA3 -0.256 3.732 3.960 0.046 0.000 0.219 183 G C 1.652 176.650 174.900 0.163 0.000 1.150 183 G CA 0.945 46.096 45.100 0.085 0.000 0.763 183 G HN 0.425 nan 8.290 nan 0.000 0.561 184 R N -0.206 120.435 120.500 0.236 0.000 2.148 184 R HA 0.130 4.497 4.340 0.046 0.000 0.227 184 R C 2.526 178.970 176.300 0.239 0.000 1.103 184 R CA 0.707 56.972 56.100 0.275 0.000 0.983 184 R CB -0.284 30.265 30.300 0.415 0.000 0.874 184 R HN 0.408 nan 8.270 nan 0.000 0.451 185 I N 0.277 120.999 120.570 0.254 0.000 2.252 185 I HA -0.208 3.989 4.170 0.046 0.000 0.245 185 I C 1.869 178.081 176.117 0.159 0.000 1.102 185 I CA 1.330 62.742 61.300 0.188 0.000 1.385 185 I CB -0.496 37.607 38.000 0.171 0.000 1.064 185 I HN 0.134 nan 8.210 nan 0.000 0.414 186 T N 0.074 114.699 114.554 0.117 0.000 2.788 186 T HA -0.157 4.221 4.350 0.046 0.000 0.268 186 T C 1.453 176.151 174.700 -0.003 0.000 1.044 186 T CA 1.345 63.457 62.100 0.020 0.000 1.139 186 T CB -0.336 68.529 68.868 -0.005 0.000 0.867 186 T HN 0.284 nan 8.240 nan 0.000 0.454 187 D N 0.386 120.833 120.400 0.077 0.000 2.092 187 D HA -0.124 4.543 4.640 0.046 0.000 0.193 187 D C 1.683 178.027 176.300 0.072 0.000 0.994 187 D CA 0.794 54.834 54.000 0.068 0.000 0.828 187 D CB -0.427 40.441 40.800 0.113 0.000 0.963 187 D HN 0.466 nan 8.370 nan 0.000 0.450 188 W N 2.240 123.508 121.300 -0.052 0.000 2.335 188 W HA -0.138 4.548 4.660 0.043 0.000 0.311 188 W C 1.270 177.737 176.519 -0.086 0.000 1.213 188 W CA 0.984 58.283 57.345 -0.077 0.000 1.274 188 W CB -0.503 28.910 29.460 -0.079 0.000 1.148 188 W HN 0.049 nan 8.180 nan 0.000 0.498 192 Q N 1.206 120.762 119.800 -0.405 0.000 2.124 192 Q HA -0.058 4.309 4.340 0.046 0.000 0.202 192 Q C 0.793 176.665 176.000 -0.215 0.000 0.977 192 Q CA 1.563 57.132 55.803 -0.390 0.000 0.850 192 Q CB 0.188 28.636 28.738 -0.483 0.000 0.901 192 Q HN 0.233 nan 8.270 nan 0.000 0.429 193 N N 0.567 119.169 118.700 -0.163 0.000 2.230 193 N HA 0.024 4.791 4.740 0.046 0.000 0.202 193 N C -0.687 174.767 175.510 -0.094 0.000 1.119 193 N CA 0.187 53.173 53.050 -0.106 0.000 0.851 193 N CB 0.520 38.961 38.487 -0.077 0.000 0.990 193 N HN 0.222 nan 8.380 nan 0.000 0.497 194 N N 0.841 119.475 118.700 -0.109 0.000 2.716 194 N HA -0.178 4.590 4.740 0.046 0.000 0.250 194 N C -0.732 174.737 175.510 -0.068 0.000 1.033 194 N CA 0.515 53.513 53.050 -0.087 0.000 0.727 194 N CB -1.826 36.617 38.487 -0.073 0.000 0.950 194 N HN 0.410 nan 8.380 nan 0.000 0.541 195 L N -0.005 121.172 121.223 -0.076 0.000 2.410 195 L HA 0.069 4.437 4.340 0.046 0.000 0.273 195 L C 1.687 178.532 176.870 -0.041 0.000 1.152 195 L CA 0.030 54.834 54.840 -0.061 0.000 0.855 195 L CB 0.598 42.605 42.059 -0.085 0.000 1.129 195 L HN 0.145 nan 8.230 nan 0.000 0.463 196 K N 0.837 121.224 120.400 -0.021 0.000 2.243 196 K HA 0.012 4.360 4.320 0.046 0.000 0.201 196 K C 0.590 177.202 176.600 0.020 0.000 1.051 196 K CA 0.762 57.047 56.287 -0.003 0.000 0.970 196 K CB 0.204 32.703 32.500 -0.001 0.000 0.755 196 K HN 0.821 nan 8.250 nan 0.000 0.465 197 T N -2.980 111.590 114.554 0.027 0.000 2.901 197 T HA 0.355 4.733 4.350 0.046 0.000 0.293 197 T C -0.549 174.204 174.700 0.090 0.000 1.084 197 T CA -0.934 61.211 62.100 0.075 0.000 1.008 197 T CB 1.093 70.005 68.868 0.075 0.000 1.170 197 T HN -0.077 nan 8.240 nan 0.000 0.509 198 F N 3.523 123.480 119.950 0.012 0.000 2.572 198 F HA 0.353 4.906 4.527 0.044 0.000 0.370 198 F C -1.337 174.475 175.800 0.020 0.000 1.103 198 F CA -1.222 56.789 58.000 0.019 0.000 1.286 198 F CB 0.487 39.500 39.000 0.022 0.000 1.105 198 F HN 0.453 nan 8.300 nan 0.000 0.583 199 P HA 0.167 nan 4.420 nan 0.000 0.272 199 P C -1.180 176.202 177.300 0.136 0.000 1.223 199 P CA -0.471 62.630 63.100 0.001 0.000 0.784 199 P CB 0.553 32.201 31.700 -0.087 0.000 0.923 200 A N 2.439 125.314 122.820 0.091 0.000 2.425 200 A HA 0.084 4.431 4.320 0.046 0.000 0.242 200 A C 1.828 179.472 177.584 0.100 0.000 1.077 200 A CA -0.409 51.685 52.037 0.095 0.000 0.781 200 A CB -0.394 18.642 19.000 0.059 0.000 1.020 200 A HN 0.502 nan 8.150 nan 0.000 0.494 201 I N 1.365 121.994 120.570 0.098 0.000 2.194 201 I HA -0.331 3.867 4.170 0.046 0.000 0.246 201 I C 2.811 178.968 176.117 0.068 0.000 1.093 201 I CA 2.355 63.709 61.300 0.090 0.000 1.355 201 I CB -1.776 36.262 38.000 0.064 0.000 1.046 201 I HN 0.758 nan 8.210 nan 0.000 0.413 202 A N 0.254 123.105 122.820 0.051 0.000 1.978 202 A HA -0.207 4.140 4.320 0.046 0.000 0.220 202 A C 1.724 179.332 177.584 0.040 0.000 1.170 202 A CA 1.974 54.035 52.037 0.041 0.000 0.636 202 A CB -0.485 18.535 19.000 0.033 0.000 0.810 202 A HN 0.434 nan 8.150 nan 0.000 0.448 203 D N -0.240 120.185 120.400 0.042 0.000 2.349 203 D HA 0.045 4.712 4.640 0.046 0.000 0.214 203 D C -0.187 176.132 176.300 0.031 0.000 1.063 203 D CA 0.006 54.026 54.000 0.032 0.000 0.847 203 D CB -0.018 40.795 40.800 0.022 0.000 0.933 203 D HN 0.325 nan 8.370 nan 0.000 0.513 204 D N 1.532 121.962 120.400 0.051 0.000 2.344 204 D HA -0.024 4.643 4.640 0.046 0.000 0.253 204 D C 0.698 177.032 176.300 0.057 0.000 1.255 204 D CA -0.126 53.908 54.000 0.057 0.000 0.894 204 D CB 0.976 41.848 40.800 0.121 0.000 1.067 204 D HN -0.154 nan 8.370 nan 0.000 0.492 205 D N 2.908 123.335 120.400 0.044 0.000 2.149 205 D HA -0.133 4.534 4.640 0.046 0.000 0.198 205 D C 1.920 178.257 176.300 0.062 0.000 0.990 205 D CA 1.159 55.190 54.000 0.051 0.000 0.839 205 D CB -0.118 40.717 40.800 0.059 0.000 0.948 205 D HN 0.648 nan 8.370 nan 0.000 0.460 206 G N 0.506 109.353 108.800 0.078 0.000 2.404 206 G HA2 -0.177 3.810 3.960 0.046 0.000 0.215 206 G HA3 -0.177 3.810 3.960 0.046 0.000 0.215 206 G C 1.874 176.820 174.900 0.076 0.000 1.174 206 G CA 0.657 45.807 45.100 0.083 0.000 0.780 206 G HN 0.237 nan 8.290 nan 0.000 0.537 207 V N 1.642 121.616 119.914 0.101 0.000 2.343 207 V HA -0.192 3.955 4.120 0.046 0.000 0.247 207 V C 2.649 178.782 176.094 0.065 0.000 1.051 207 V CA 1.839 64.199 62.300 0.100 0.000 1.036 207 V CB -0.465 31.426 31.823 0.114 0.000 0.654 207 V HN 0.309 nan 8.190 nan 0.000 0.451 208 N N -0.155 118.579 118.700 0.058 0.000 2.223 208 N HA -0.138 4.629 4.740 0.046 0.000 0.185 208 N C 2.147 177.681 175.510 0.039 0.000 1.016 208 N CA 1.658 54.735 53.050 0.045 0.000 0.863 208 N CB -0.372 38.141 38.487 0.043 0.000 0.983 208 N HN 0.470 nan 8.380 nan 0.000 0.429 209 S N 0.279 116.001 115.700 0.036 0.000 2.356 209 S HA -0.059 4.439 4.470 0.046 0.000 0.223 209 S C 2.041 176.647 174.600 0.010 0.000 1.032 209 S CA 0.981 59.195 58.200 0.022 0.000 1.005 209 S CB -0.222 62.992 63.200 0.025 0.000 0.867 209 S HN 0.061 nan 8.310 nan 0.000 0.449 210 V N 1.892 121.815 119.914 0.015 0.000 2.358 210 V HA -0.120 4.028 4.120 0.046 0.000 0.246 210 V C 2.493 178.608 176.094 0.035 0.000 1.047 210 V CA 1.889 64.195 62.300 0.009 0.000 1.035 210 V CB -0.644 31.193 31.823 0.024 0.000 0.658 210 V HN 0.460 nan 8.190 nan 0.000 0.452 211 K N 0.351 120.773 120.400 0.037 0.000 2.103 211 K HA -0.149 4.199 4.320 0.046 0.000 0.207 211 K C 2.284 178.942 176.600 0.097 0.000 1.048 211 K CA 1.529 57.848 56.287 0.053 0.000 0.930 211 K CB -0.392 32.127 32.500 0.032 0.000 0.716 211 K HN 0.490 nan 8.250 nan 0.000 0.444 212 A N 1.212 124.070 122.820 0.064 0.000 1.898 212 A HA -0.099 4.248 4.320 0.046 0.000 0.216 212 A C 2.082 179.698 177.584 0.053 0.000 1.181 212 A CA 1.110 53.186 52.037 0.064 0.000 0.620 212 A CB -0.440 18.587 19.000 0.045 0.000 0.819 212 A HN 0.154 nan 8.150 nan 0.000 0.442 213 I N -2.107 118.461 120.570 -0.003 0.000 2.252 213 I HA -0.232 3.965 4.170 0.046 0.000 0.245 213 I C 2.439 178.463 176.117 -0.156 0.000 1.102 213 I CA 1.564 62.786 61.300 -0.130 0.000 1.385 213 I CB -0.404 37.451 38.000 -0.241 0.000 1.064 213 I HN 0.523 nan 8.210 nan 0.000 0.414 214 Y N 1.965 122.175 120.300 -0.150 0.000 2.097 214 Y HA -0.350 4.227 4.550 0.045 0.000 0.282 214 Y C 2.679 178.606 175.900 0.046 0.000 1.152 214 Y CA 2.065 60.126 58.100 -0.066 0.000 1.136 214 Y CB -0.176 38.268 38.460 -0.027 0.000 0.975 214 Y HN -0.033 nan 8.280 nan 0.000 0.498 215 K N -0.148 120.385 120.400 0.222 0.000 2.032 215 K HA -0.242 4.105 4.320 0.046 0.000 0.209 215 K C 2.100 178.786 176.600 0.143 0.000 1.048 215 K CA 1.675 58.062 56.287 0.166 0.000 0.927 215 K CB -0.538 32.062 32.500 0.167 0.000 0.712 215 K HN 0.389 nan 8.250 nan 0.000 0.441 216 L N 0.578 121.899 121.223 0.163 0.000 1.990 216 L HA -0.230 4.138 4.340 0.046 0.000 0.213 216 L C 2.068 179.139 176.870 0.336 0.000 1.072 216 L CA 1.831 56.801 54.840 0.216 0.000 0.755 216 L CB -0.807 41.360 42.059 0.179 0.000 0.889 216 L HN 0.226 nan 8.230 nan 0.000 0.432 217 Y N 0.395 120.753 120.300 0.096 0.000 2.128 217 Y HA -0.214 4.363 4.550 0.045 0.000 0.284 217 Y C 2.535 178.435 175.900 0.000 0.000 1.154 217 Y CA 1.397 59.587 58.100 0.151 0.000 1.149 217 Y CB -0.748 37.746 38.460 0.058 0.000 0.976 217 Y HN 0.204 nan 8.280 nan 0.000 0.505 218 K N 0.077 120.499 120.400 0.038 0.000 2.057 218 K HA -0.095 4.253 4.320 0.046 0.000 0.206 218 K C 2.226 178.814 176.600 -0.021 0.000 1.050 218 K CA 1.437 57.681 56.287 -0.072 0.000 0.935 218 K CB -1.142 31.234 32.500 -0.206 0.000 0.715 218 K HN 0.436 nan 8.250 nan 0.000 0.439 219 S N 0.479 116.209 115.700 0.050 0.000 2.399 219 S HA -0.138 4.360 4.470 0.046 0.000 0.231 219 S C 1.554 176.096 174.600 -0.097 0.000 1.022 219 S CA 1.024 59.235 58.200 0.017 0.000 0.983 219 S CB -0.408 62.842 63.200 0.082 0.000 0.803 219 S HN 0.366 nan 8.310 nan 0.000 0.480 220 H N 1.083 120.015 119.070 -0.231 0.000 2.539 220 H HA 0.436 5.020 4.556 0.047 0.000 0.269 220 H C 1.613 176.574 175.328 -0.612 0.000 0.980 220 H CA -0.157 55.597 56.048 -0.491 0.000 1.152 220 H CB -0.125 29.150 29.762 -0.812 0.000 1.407 220 H HN 0.550 nan 8.280 nan 0.000 0.564 221 G N 0.407 109.046 108.800 -0.269 0.000 2.198 221 G HA2 -0.306 3.682 3.960 0.046 0.000 0.260 221 G HA3 -0.306 3.682 3.960 0.046 0.000 0.260 221 G C -0.326 174.464 174.900 -0.184 0.000 1.025 221 G CA -0.141 44.839 45.100 -0.200 0.000 0.769 221 G HN 0.186 nan 8.290 nan 0.000 0.507 222 F N -0.058 119.835 119.950 -0.095 0.000 2.443 222 F HA 0.443 4.999 4.527 0.048 0.000 0.353 222 F C 1.572 177.264 175.800 -0.180 0.000 1.101 222 F CA -0.767 57.099 58.000 -0.223 0.000 1.226 222 F CB 1.001 39.673 39.000 -0.547 0.000 1.140 222 F HN -0.152 nan 8.300 nan 0.000 0.557 223 K N 0.702 121.130 120.400 0.047 0.000 2.393 223 K HA 0.077 4.424 4.320 0.046 0.000 0.193 223 K C 0.361 176.929 176.600 -0.053 0.000 1.026 223 K CA 0.182 56.465 56.287 -0.006 0.000 1.064 223 K CB -0.424 32.072 32.500 -0.007 0.000 0.833 223 K HN 0.545 nan 8.250 nan 0.000 0.521 224 T N 2.568 117.071 114.554 -0.086 0.000 2.908 224 T HA 0.085 4.463 4.350 0.046 0.000 0.301 224 T C 0.849 175.574 174.700 0.042 0.000 1.019 224 T CA 0.091 62.144 62.100 -0.079 0.000 1.152 224 T CB 0.557 69.368 68.868 -0.096 0.000 0.966 224 T HN 0.019 nan 8.240 nan 0.000 0.540 225 I N 3.615 124.124 120.570 -0.103 0.000 2.556 225 I HA 0.116 4.313 4.170 0.046 0.000 0.284 225 I C 0.637 176.784 176.117 0.049 0.000 1.114 225 I CA -0.299 60.966 61.300 -0.058 0.000 1.418 225 I CB 0.526 38.406 38.000 -0.201 0.000 1.394 225 I HN 0.326 nan 8.210 nan 0.000 0.552 229 A N 0.585 123.160 122.820 -0.408 0.000 2.566 229 A HA 1.031 5.378 4.320 0.046 0.000 0.292 229 A C 0.398 177.322 177.584 -1.101 0.000 1.112 229 A CA 0.159 51.827 52.037 -0.616 0.000 0.707 229 A CB 1.509 20.177 19.000 -0.554 0.000 1.302 229 A HN 2.619 nan 8.150 nan 0.000 0.409 230 S N -0.859 114.299 115.700 -0.904 0.000 3.576 230 S HA -0.072 4.425 4.470 0.046 0.000 0.658 230 S C -0.927 173.241 174.600 -0.720 0.000 0.560 230 S CA 0.439 58.229 58.200 -0.683 0.000 1.438 230 S CB -1.618 61.172 63.200 -0.683 0.000 0.937 230 S HN 1.317 nan 8.310 nan 0.000 0.998 231 F N 4.430 124.335 119.950 -0.075 0.000 2.546 231 F HA 0.666 5.222 4.527 0.049 0.000 0.320 231 F C 1.395 177.190 175.800 -0.008 0.000 1.076 231 F CA -1.103 56.878 58.000 -0.032 0.000 0.928 231 F CB 1.286 40.249 39.000 -0.061 0.000 1.189 231 F HN 0.315 nan 8.300 nan 0.000 0.465 232 R N 0.935 121.558 120.500 0.205 0.000 2.254 232 R HA 0.205 4.572 4.340 0.046 0.000 0.193 232 R C -0.582 175.685 176.300 -0.056 0.000 0.929 232 R CA 0.253 56.411 56.100 0.098 0.000 1.038 232 R CB -0.328 30.102 30.300 0.217 0.000 1.009 232 R HN 0.867 nan 8.270 nan 0.000 0.512 233 N N -2.621 116.026 118.700 -0.087 0.000 2.823 233 N HA -0.001 4.766 4.740 0.046 0.000 0.251 233 N C 0.546 175.974 175.510 -0.138 0.000 1.392 233 N CA -0.355 52.596 53.050 -0.166 0.000 0.864 233 N CB 0.922 39.209 38.487 -0.333 0.000 1.481 233 N HN -0.239 nan 8.380 nan 0.000 0.508 234 V N -2.880 116.944 119.914 -0.151 0.000 2.626 234 V HA -0.073 4.075 4.120 0.046 0.000 0.252 234 V C 1.480 177.476 176.094 -0.164 0.000 1.067 234 V CA 1.625 63.822 62.300 -0.171 0.000 1.081 234 V CB -0.963 30.775 31.823 -0.142 0.000 0.686 234 V HN 0.655 nan 8.190 nan 0.000 0.468 235 E N 0.873 120.992 120.200 -0.135 0.000 2.110 235 E HA -0.195 4.183 4.350 0.046 0.000 0.193 235 E C 2.345 178.904 176.600 -0.068 0.000 0.988 235 E CA 1.827 58.169 56.400 -0.097 0.000 0.804 235 E CB -0.469 29.180 29.700 -0.086 0.000 0.745 235 E HN 0.766 nan 8.360 nan 0.000 0.458 236 Q N -0.157 119.618 119.800 -0.042 0.000 2.084 236 Q HA -0.116 4.252 4.340 0.046 0.000 0.202 236 Q C 2.250 178.212 176.000 -0.064 0.000 0.978 236 Q CA 1.437 57.281 55.803 0.068 0.000 0.844 236 Q CB -0.038 28.866 28.738 0.276 0.000 0.898 236 Q HN 0.189 nan 8.270 nan 0.000 0.426 237 V N 1.136 120.838 119.914 -0.353 0.000 2.295 237 V HA -0.266 3.882 4.120 0.046 0.000 0.246 237 V C 2.159 178.070 176.094 -0.304 0.000 1.049 237 V CA 1.626 63.552 62.300 -0.623 0.000 1.024 237 V CB -0.495 30.901 31.823 -0.712 0.000 0.648 237 V HN 0.351 nan 8.190 nan 0.000 0.447 238 I N 0.691 121.135 120.570 -0.211 0.000 2.264 238 I HA -0.242 3.956 4.170 0.046 0.000 0.248 238 I C 2.564 178.619 176.117 -0.103 0.000 1.111 238 I CA 1.449 62.663 61.300 -0.143 0.000 1.382 238 I CB -0.527 37.404 38.000 -0.114 0.000 1.060 238 I HN 0.299 nan 8.210 nan 0.000 0.418 239 A N 0.329 123.104 122.820 -0.075 0.000 2.121 239 A HA -0.039 4.308 4.320 0.046 0.000 0.218 239 A C 2.002 179.555 177.584 -0.052 0.000 1.154 239 A CA 1.096 53.109 52.037 -0.040 0.000 0.679 239 A CB -0.477 18.524 19.000 0.003 0.000 0.795 239 A HN 0.466 nan 8.150 nan 0.000 0.458 240 L N -0.422 120.757 121.223 -0.072 0.000 2.769 240 L HA 0.275 4.642 4.340 0.046 0.000 0.240 240 L C 1.020 177.814 176.870 -0.126 0.000 1.163 240 L CA -0.365 54.423 54.840 -0.087 0.000 0.962 240 L CB -0.068 41.979 42.059 -0.020 0.000 1.258 240 L HN 0.323 nan 8.230 nan 0.000 0.513 241 A N 0.374 123.121 122.820 -0.121 0.000 2.566 241 A HA 0.376 4.723 4.320 0.046 0.000 0.245 241 A C 1.384 178.895 177.584 -0.121 0.000 1.056 241 A CA 1.051 53.019 52.037 -0.116 0.000 0.757 241 A CB -0.228 18.707 19.000 -0.108 0.000 0.979 241 A HN 0.630 nan 8.150 nan 0.000 0.508 242 G N 0.659 109.395 108.800 -0.106 0.000 2.238 242 G HA2 -0.207 3.780 3.960 0.046 0.000 0.217 242 G HA3 -0.207 3.780 3.960 0.046 0.000 0.217 242 G C 0.729 175.551 174.900 -0.130 0.000 0.996 242 G CA 0.102 45.142 45.100 -0.100 0.000 0.632 242 G HN 1.534 nan 8.290 nan 0.000 0.503 243 C N 1.696 120.887 119.300 -0.182 0.000 2.702 243 C HA 0.403 4.890 4.460 0.046 0.000 0.411 243 C C 2.125 177.155 174.990 0.066 0.000 1.286 243 C CA 0.746 59.683 59.018 -0.136 0.000 1.979 243 C CB -0.066 27.622 27.740 -0.087 0.000 2.728 243 C HN 0.524 nan 8.230 nan 0.000 0.652 244 D N 1.696 122.223 120.400 0.212 0.000 2.133 244 D HA -0.009 4.658 4.640 0.046 0.000 0.192 244 D C 0.567 176.915 176.300 0.079 0.000 1.001 244 D CA 2.316 56.405 54.000 0.149 0.000 0.844 244 D CB -0.133 40.747 40.800 0.134 0.000 0.944 244 D HN 0.828 nan 8.370 nan 0.000 0.447 245 A N -0.997 121.866 122.820 0.070 0.000 2.606 245 A HA 0.695 5.043 4.320 0.046 0.000 0.293 245 A C -1.699 175.919 177.584 0.057 0.000 1.082 245 A CA -0.622 51.447 52.037 0.052 0.000 0.685 245 A CB 1.314 20.347 19.000 0.055 0.000 1.284 245 A HN 0.068 nan 8.150 nan 0.000 0.408 246 L N 0.754 122.007 121.223 0.051 0.000 2.470 246 L HA 0.553 4.920 4.340 0.046 0.000 0.268 246 L C -0.327 176.594 176.870 0.085 0.000 0.964 246 L CA -0.426 54.467 54.840 0.087 0.000 0.839 246 L CB 2.479 44.533 42.059 -0.007 0.000 1.276 246 L HN 0.749 nan 8.230 nan 0.000 0.403 247 T N 4.371 119.013 114.554 0.146 0.000 2.767 247 T HA 0.771 5.148 4.350 0.046 0.000 0.284 247 T C -0.598 174.196 174.700 0.156 0.000 0.973 247 T CA -0.143 62.015 62.100 0.097 0.000 0.996 247 T CB 0.234 69.133 68.868 0.052 0.000 0.927 247 T HN 0.357 nan 8.240 nan 0.000 0.456 248 I N 3.706 124.316 120.570 0.067 0.000 2.647 248 I HA 0.377 4.574 4.170 0.046 0.000 0.295 248 I C 0.547 176.657 176.117 -0.013 0.000 1.078 248 I CA -1.123 60.200 61.300 0.040 0.000 1.048 248 I CB 2.475 40.416 38.000 -0.098 0.000 1.239 248 I HN 0.674 nan 8.210 nan 0.000 0.421 249 S N 4.128 119.826 115.700 -0.005 0.000 2.584 249 S HA 0.264 4.762 4.470 0.046 0.000 0.270 249 S C -2.014 172.518 174.600 -0.114 0.000 1.346 249 S CA -0.804 57.378 58.200 -0.029 0.000 1.018 249 S CB 0.836 64.034 63.200 -0.003 0.000 0.899 249 S HN 0.402 nan 8.310 nan 0.000 0.542 250 P HA -0.089 nan 4.420 nan 0.000 0.216 250 P C 1.591 178.778 177.300 -0.187 0.000 1.150 250 P CA 0.690 63.697 63.100 -0.155 0.000 0.837 250 P CB -0.151 31.582 31.700 0.056 0.000 0.786 251 V N -0.550 119.316 119.914 -0.080 0.000 2.287 251 V HA -0.236 3.912 4.120 0.046 0.000 0.248 251 V C 2.417 178.449 176.094 -0.104 0.000 1.053 251 V CA 1.755 64.019 62.300 -0.059 0.000 1.027 251 V CB -1.212 30.596 31.823 -0.024 0.000 0.646 251 V HN 0.086 nan 8.190 nan 0.000 0.447 252 L N -1.068 120.081 121.223 -0.123 0.000 2.156 252 L HA -0.086 4.281 4.340 0.046 0.000 0.208 252 L C 2.344 179.085 176.870 -0.216 0.000 1.095 252 L CA 1.009 55.764 54.840 -0.142 0.000 0.770 252 L CB -0.439 41.549 42.059 -0.118 0.000 0.914 252 L HN 0.299 nan 8.230 nan 0.000 0.439 253 L N -0.208 120.808 121.223 -0.345 0.000 2.083 253 L HA -0.215 4.153 4.340 0.046 0.000 0.209 253 L C 2.618 179.229 176.870 -0.432 0.000 1.083 253 L CA 1.042 55.577 54.840 -0.508 0.000 0.752 253 L CB -0.346 41.135 42.059 -0.963 0.000 0.899 253 L HN 0.241 nan 8.230 nan 0.000 0.433 254 E N 0.641 120.619 120.200 -0.371 0.000 2.077 254 E HA -0.230 4.147 4.350 0.046 0.000 0.193 254 E C 1.979 178.572 176.600 -0.012 0.000 0.989 254 E CA 1.471 57.869 56.400 -0.002 0.000 0.800 254 E CB 0.023 29.772 29.700 0.082 0.000 0.746 254 E HN 0.409 nan 8.360 nan 0.000 0.452 255 E N -0.049 120.112 120.200 -0.066 0.000 2.051 255 E HA -0.175 4.203 4.350 0.046 0.000 0.192 255 E C 2.258 178.824 176.600 -0.058 0.000 0.991 255 E CA 1.260 57.627 56.400 -0.055 0.000 0.799 255 E CB -0.212 29.445 29.700 -0.072 0.000 0.748 255 E HN 0.311 nan 8.360 nan 0.000 0.449 256 L N 1.005 122.175 121.223 -0.088 0.000 2.131 256 L HA -0.194 4.173 4.340 0.046 0.000 0.210 256 L C 2.623 179.471 176.870 -0.037 0.000 1.092 256 L CA 1.116 55.907 54.840 -0.081 0.000 0.759 256 L CB -0.335 41.655 42.059 -0.116 0.000 0.903 256 L HN 0.060 nan 8.230 nan 0.000 0.435 257 K N 0.662 121.062 120.400 -0.000 0.000 2.148 257 K HA -0.147 4.201 4.320 0.046 0.000 0.204 257 K C 1.251 177.868 176.600 0.029 0.000 1.050 257 K CA 1.574 57.890 56.287 0.050 0.000 0.942 257 K CB 0.027 32.615 32.500 0.147 0.000 0.724 257 K HN 0.408 nan 8.250 nan 0.000 0.446 258 N N -0.070 118.640 118.700 0.016 0.000 2.280 258 N HA 0.033 4.801 4.740 0.046 0.000 0.192 258 N C -0.577 174.929 175.510 -0.006 0.000 1.109 258 N CA -0.267 52.788 53.050 0.008 0.000 0.855 258 N CB 0.514 39.008 38.487 0.011 0.000 0.974 258 N HN -0.083 nan 8.380 nan 0.000 0.482 259 R N 1.407 121.896 120.500 -0.017 0.000 2.349 259 R HA 0.101 4.469 4.340 0.046 0.000 0.299 259 R C -0.192 176.096 176.300 -0.019 0.000 1.027 259 R CA 0.007 56.092 56.100 -0.024 0.000 0.958 259 R CB 1.073 31.348 30.300 -0.041 0.000 1.047 259 R HN 0.270 nan 8.270 nan 0.000 0.468 260 D N -0.099 120.294 120.400 -0.012 0.000 2.540 260 D HA -0.048 4.620 4.640 0.046 0.000 0.229 260 D C 0.194 176.497 176.300 0.004 0.000 1.250 260 D CA -0.228 53.769 54.000 -0.005 0.000 0.817 260 D CB 0.285 41.086 40.800 0.002 0.000 1.060 260 D HN 0.477 nan 8.370 nan 0.000 0.508 261 E N 0.616 120.817 120.200 0.001 0.000 2.369 261 E HA -0.025 4.352 4.350 0.046 0.000 0.255 261 E C -0.018 176.603 176.600 0.035 0.000 1.172 261 E CA -0.418 55.997 56.400 0.025 0.000 0.932 261 E CB 0.620 30.331 29.700 0.019 0.000 1.040 261 E HN 0.266 nan 8.360 nan 0.000 0.454 262 H N 1.214 120.275 119.070 -0.015 0.000 2.848 262 H HA 0.099 4.683 4.556 0.046 0.000 0.341 262 H C -0.803 174.513 175.328 -0.020 0.000 1.060 262 H CA -0.426 55.613 56.048 -0.015 0.000 1.444 262 H CB 0.754 30.510 29.762 -0.011 0.000 1.446 262 H HN 0.299 nan 8.280 nan 0.000 0.583 263 L N 5.528 126.367 121.223 -0.640 0.000 2.257 263 L HA 0.196 4.563 4.340 0.046 0.000 0.290 263 L C 0.032 176.633 176.870 -0.448 0.000 1.044 263 L CA -0.194 54.403 54.840 -0.405 0.000 0.810 263 L CB 0.906 42.797 42.059 -0.280 0.000 1.193 263 L HN 0.707 nan 8.230 nan 0.000 0.425 264 E N 4.281 124.404 120.200 -0.128 0.000 2.194 264 E HA 0.297 4.674 4.350 0.046 0.000 0.284 264 E C -1.109 175.467 176.600 -0.041 0.000 1.035 264 E CA -0.730 55.670 56.400 0.001 0.000 0.836 264 E CB 1.148 30.888 29.700 0.067 0.000 1.070 264 E HN 0.547 nan 8.360 nan 0.000 0.401 265 V N 6.191 126.089 119.914 -0.028 0.000 2.555 265 V HA 0.023 4.171 4.120 0.046 0.000 0.286 265 V C 1.055 177.129 176.094 -0.033 0.000 1.044 265 V CA 0.029 62.304 62.300 -0.041 0.000 1.026 265 V CB 1.159 32.965 31.823 -0.027 0.000 0.981 265 V HN 0.734 nan 8.190 nan 0.000 0.480 266 K N 3.160 123.524 120.400 -0.060 0.000 2.329 266 K HA 0.289 4.636 4.320 0.046 0.000 0.198 266 K C -0.219 176.329 176.600 -0.087 0.000 1.085 266 K CA 0.298 56.549 56.287 -0.059 0.000 0.961 266 K CB 0.271 32.732 32.500 -0.064 0.000 0.971 266 K HN 0.355 nan 8.250 nan 0.000 0.502 267 L N 2.006 123.133 121.223 -0.160 0.000 2.296 267 L HA 0.320 4.688 4.340 0.046 0.000 0.286 267 L C 0.258 177.063 176.870 -0.108 0.000 1.023 267 L CA -0.129 54.551 54.840 -0.267 0.000 0.812 267 L CB 1.513 43.132 42.059 -0.732 0.000 1.223 267 L HN 0.159 nan 8.230 nan 0.000 0.421 268 T N -0.779 113.806 114.554 0.052 0.000 2.841 268 T HA 0.629 5.006 4.350 0.046 0.000 0.296 268 T C -0.479 174.347 174.700 0.210 0.000 1.166 268 T CA -1.237 60.937 62.100 0.125 0.000 1.007 268 T CB 1.637 70.546 68.868 0.068 0.000 1.253 268 T HN 0.143 nan 8.240 nan 0.000 0.511 269 K N 2.004 122.494 120.400 0.150 0.000 2.237 269 K HA 0.519 4.866 4.320 0.046 0.000 0.270 269 K C -0.421 176.226 176.600 0.078 0.000 1.015 269 K CA -0.413 55.939 56.287 0.109 0.000 0.949 269 K CB 0.369 32.912 32.500 0.071 0.000 0.976 269 K HN 0.600 nan 8.250 nan 0.000 0.472 270 N N 0.679 119.414 118.700 0.058 0.000 2.453 270 N HA 0.245 5.012 4.740 0.046 0.000 0.290 270 N C -0.453 175.069 175.510 0.020 0.000 1.250 270 N CA -0.665 52.410 53.050 0.042 0.000 0.815 270 N CB 0.891 39.406 38.487 0.046 0.000 1.381 270 N HN 0.281 nan 8.380 nan 0.000 0.510 271 D N -0.412 119.997 120.400 0.014 0.000 2.358 271 D HA 0.088 4.755 4.640 0.046 0.000 0.224 271 D C -0.801 175.495 176.300 -0.005 0.000 1.123 271 D CA 0.037 54.038 54.000 0.003 0.000 0.833 271 D CB -0.168 40.635 40.800 0.004 0.000 0.946 271 D HN 0.322 nan 8.370 nan 0.000 0.505 272 D N 0.823 121.220 120.400 -0.005 0.000 2.349 272 D HA -0.003 4.665 4.640 0.046 0.000 0.266 272 D C 0.436 176.714 176.300 -0.037 0.000 1.293 272 D CA -0.012 53.979 54.000 -0.015 0.000 0.926 272 D CB 0.723 41.520 40.800 -0.006 0.000 1.090 272 D HN -0.117 nan 8.370 nan 0.000 0.502 273 V N 3.349 123.239 119.914 -0.040 0.000 2.717 273 V HA -0.153 3.995 4.120 0.046 0.000 0.302 273 V C 0.994 177.035 176.094 -0.089 0.000 1.097 273 V CA 0.120 62.386 62.300 -0.055 0.000 1.262 273 V CB 0.125 31.919 31.823 -0.048 0.000 0.846 273 V HN 0.256 nan 8.190 nan 0.000 0.485 274 V N 5.808 125.660 119.914 -0.104 0.000 2.694 274 V HA 0.213 4.360 4.120 0.046 0.000 0.306 274 V C 0.761 176.737 176.094 -0.197 0.000 1.054 274 V CA 0.646 62.850 62.300 -0.160 0.000 1.161 274 V CB 1.005 32.738 31.823 -0.149 0.000 0.916 274 V HN 1.140 nan 8.190 nan 0.000 0.490 275 T N 2.864 117.224 114.554 -0.323 0.000 2.908 275 T HA 0.736 5.113 4.350 0.046 0.000 0.290 275 T C -0.892 173.556 174.700 -0.421 0.000 1.034 275 T CA -0.924 60.974 62.100 -0.337 0.000 1.010 275 T CB 2.043 70.702 68.868 -0.349 0.000 1.068 275 T HN 0.613 nan 8.240 nan 0.000 0.481 276 Q N 1.343 121.017 119.800 -0.210 0.000 2.269 276 Q HA 0.546 4.913 4.340 0.046 0.000 0.263 276 Q C -0.784 175.239 176.000 0.038 0.000 0.983 276 Q CA -0.822 54.938 55.803 -0.072 0.000 0.777 276 Q CB 2.321 31.023 28.738 -0.060 0.000 1.273 276 Q HN 0.957 nan 8.270 nan 0.000 0.440 277 S N 1.271 117.067 115.700 0.160 0.000 2.690 277 S HA 0.758 5.256 4.470 0.046 0.000 0.291 277 S C -2.323 172.362 174.600 0.143 0.000 1.138 277 S CA -1.315 56.974 58.200 0.148 0.000 1.013 277 S CB 0.774 64.091 63.200 0.195 0.000 1.053 277 S HN 0.265 nan 8.310 nan 0.000 0.539 278 P HA 0.184 nan 4.420 nan 0.000 0.269 278 P C -0.581 176.793 177.300 0.123 0.000 1.209 278 P CA -0.216 62.945 63.100 0.100 0.000 0.776 278 P CB 0.226 31.973 31.700 0.078 0.000 0.876 279 Q N 0.971 120.841 119.800 0.117 0.000 2.392 279 Q HA 0.164 4.532 4.340 0.046 0.000 0.262 279 Q C 0.291 176.374 176.000 0.139 0.000 1.003 279 Q CA -0.195 55.685 55.803 0.128 0.000 0.888 279 Q CB 0.657 29.460 28.738 0.109 0.000 1.260 279 Q HN 0.480 nan 8.270 nan 0.000 0.435 280 I N 1.939 122.610 120.570 0.170 0.000 2.496 280 I HA -0.017 4.180 4.170 0.046 0.000 0.285 280 I C 0.320 176.571 176.117 0.223 0.000 1.080 280 I CA 0.083 61.501 61.300 0.196 0.000 1.404 280 I CB 0.614 38.763 38.000 0.248 0.000 1.403 280 I HN 0.707 nan 8.210 nan 0.000 0.539 281 S N 4.705 120.481 115.700 0.127 0.000 2.632 281 S HA 0.137 4.635 4.470 0.046 0.000 0.267 281 S C 1.010 175.485 174.600 -0.209 0.000 1.276 281 S CA -0.324 57.903 58.200 0.046 0.000 0.998 281 S CB 1.490 64.693 63.200 0.005 0.000 0.953 281 S HN 0.832 nan 8.310 nan 0.000 0.547 282 E N 1.101 120.975 120.200 -0.544 0.000 2.070 282 E HA -0.215 4.162 4.350 0.046 0.000 0.197 282 E C 2.133 178.396 176.600 -0.561 0.000 1.004 282 E CA 1.403 57.028 56.400 -1.292 0.000 0.805 282 E CB -0.619 28.433 29.700 -1.079 0.000 0.744 282 E HN 0.833 nan 8.360 nan 0.000 0.451 283 A N 1.132 123.794 122.820 -0.263 0.000 1.902 283 A HA -0.215 4.132 4.320 0.046 0.000 0.217 283 A C 1.817 179.406 177.584 0.008 0.000 1.181 283 A CA 1.930 53.908 52.037 -0.099 0.000 0.623 283 A CB -0.515 18.444 19.000 -0.069 0.000 0.818 283 A HN 0.290 nan 8.150 nan 0.000 0.443 284 D N -1.201 119.209 120.400 0.018 0.000 2.144 284 D HA -0.103 4.565 4.640 0.046 0.000 0.200 284 D C 1.607 178.005 176.300 0.165 0.000 0.978 284 D CA 1.133 55.199 54.000 0.109 0.000 0.833 284 D CB -0.461 40.395 40.800 0.093 0.000 0.961 284 D HN 0.508 nan 8.370 nan 0.000 0.470 285 F N 1.904 121.827 119.950 -0.045 0.000 2.095 285 F HA -0.168 4.384 4.527 0.042 0.000 0.298 285 F C 2.272 178.068 175.800 -0.006 0.000 1.104 285 F CA 1.502 59.499 58.000 -0.006 0.000 1.232 285 F CB 0.085 39.065 39.000 -0.033 0.000 0.987 285 F HN -0.205 nan 8.300 nan 0.000 0.475 286 R N -0.222 120.379 120.500 0.168 0.000 2.096 286 R HA -0.230 4.138 4.340 0.046 0.000 0.235 286 R C 2.323 178.628 176.300 0.009 0.000 1.127 286 R CA 1.646 57.791 56.100 0.074 0.000 0.968 286 R CB -1.143 29.209 30.300 0.086 0.000 0.861 286 R HN 0.604 nan 8.270 nan 0.000 0.440 287 W N 2.298 123.550 121.300 -0.079 0.000 2.355 287 W HA -0.102 4.586 4.660 0.047 0.000 0.309 287 W C 0.517 176.977 176.519 -0.098 0.000 1.206 287 W CA 0.985 58.286 57.345 -0.073 0.000 1.284 287 W CB -0.239 29.189 29.460 -0.052 0.000 1.145 287 W HN -0.035 nan 8.180 nan 0.000 0.502 291 E N 0.469 120.316 120.200 -0.588 0.000 2.265 291 E HA -0.061 4.317 4.350 0.046 0.000 0.196 291 E C -0.109 176.317 176.600 -0.290 0.000 0.996 291 E CA 0.696 56.809 56.400 -0.478 0.000 0.832 291 E CB -0.274 29.129 29.700 -0.495 0.000 0.756 291 E HN 0.261 nan 8.360 nan 0.000 0.491 292 N N 1.054 119.585 118.700 -0.281 0.000 2.678 292 N HA 0.177 4.945 4.740 0.046 0.000 0.231 292 N C -0.641 174.695 175.510 -0.290 0.000 1.038 292 N CA -0.035 52.865 53.050 -0.250 0.000 0.932 292 N CB 0.566 38.913 38.487 -0.233 0.000 1.176 292 N HN -0.098 nan 8.380 nan 0.000 0.511 296 T N -0.427 113.953 114.554 -0.290 0.000 2.708 296 T HA -0.133 4.244 4.350 0.046 0.000 0.266 296 T C 1.693 176.285 174.700 -0.181 0.000 1.037 296 T CA 2.239 64.225 62.100 -0.190 0.000 1.146 296 T CB -0.418 68.356 68.868 -0.157 0.000 0.865 296 T HN 0.655 nan 8.240 nan 0.000 0.435 297 H N 1.346 120.227 119.070 -0.314 0.000 2.299 297 H HA 0.039 4.627 4.556 0.054 0.000 0.302 297 H C 2.211 177.359 175.328 -0.299 0.000 1.078 297 H CA 1.412 57.322 56.048 -0.230 0.000 1.323 297 H CB 0.108 29.791 29.762 -0.132 0.000 1.381 297 H HN -0.003 nan 8.280 nan 0.000 0.498 298 K N 0.153 120.239 120.400 -0.523 0.000 2.148 298 K HA -0.081 4.266 4.320 0.046 0.000 0.204 298 K C 2.218 178.388 176.600 -0.718 0.000 1.050 298 K CA 0.753 56.557 56.287 -0.805 0.000 0.942 298 K CB -0.519 31.108 32.500 -1.454 0.000 0.724 298 K HN 0.290 nan 8.250 nan 0.000 0.446 299 L N 1.212 122.139 121.223 -0.494 0.000 2.027 299 L HA -0.056 4.312 4.340 0.046 0.000 0.206 299 L C 2.182 178.993 176.870 -0.099 0.000 1.074 299 L CA 1.932 56.721 54.840 -0.086 0.000 0.745 299 L CB -0.887 41.197 42.059 0.043 0.000 0.898 299 L HN 0.116 nan 8.230 nan 0.000 0.433 300 A N -0.814 121.926 122.820 -0.134 0.000 1.877 300 A HA -0.254 4.094 4.320 0.046 0.000 0.216 300 A C 2.341 179.830 177.584 -0.159 0.000 1.186 300 A CA 1.725 53.714 52.037 -0.079 0.000 0.620 300 A CB -0.786 18.156 19.000 -0.097 0.000 0.822 300 A HN 0.624 nan 8.150 nan 0.000 0.443 301 E N -0.469 119.543 120.200 -0.313 0.000 2.077 301 E HA -0.137 4.241 4.350 0.046 0.000 0.193 301 E C 2.066 178.519 176.600 -0.245 0.000 0.989 301 E CA 1.082 57.299 56.400 -0.306 0.000 0.800 301 E CB -0.434 29.019 29.700 -0.411 0.000 0.746 301 E HN 0.514 nan 8.360 nan 0.000 0.452 302 G N 1.266 109.904 108.800 -0.270 0.000 2.440 302 G HA2 -0.245 3.742 3.960 0.046 0.000 0.218 302 G HA3 -0.245 3.742 3.960 0.046 0.000 0.218 302 G C 1.593 176.262 174.900 -0.385 0.000 1.154 302 G CA 0.920 45.790 45.100 -0.383 0.000 0.767 302 G HN 0.256 nan 8.290 nan 0.000 0.552 303 I N -0.038 120.444 120.570 -0.147 0.000 2.252 303 I HA -0.123 4.075 4.170 0.046 0.000 0.245 303 I C 3.055 179.175 176.117 0.004 0.000 1.102 303 I CA 0.831 62.123 61.300 -0.012 0.000 1.385 303 I CB -0.195 37.823 38.000 0.030 0.000 1.064 303 I HN 0.080 nan 8.210 nan 0.000 0.414 304 R N 0.575 121.055 120.500 -0.034 0.000 2.081 304 R HA -0.146 4.222 4.340 0.046 0.000 0.235 304 R C 2.341 178.628 176.300 -0.022 0.000 1.131 304 R CA 1.333 57.423 56.100 -0.017 0.000 0.960 304 R CB -0.459 29.817 30.300 -0.041 0.000 0.856 304 R HN 0.347 nan 8.270 nan 0.000 0.436 305 L N -0.439 120.727 121.223 -0.094 0.000 2.046 305 L HA -0.174 4.194 4.340 0.046 0.000 0.208 305 L C 2.229 179.119 176.870 0.032 0.000 1.077 305 L CA 1.162 55.953 54.840 -0.082 0.000 0.747 305 L CB -0.388 41.559 42.059 -0.187 0.000 0.896 305 L HN 0.081 nan 8.230 nan 0.000 0.432 306 F N 0.002 119.957 119.950 0.008 0.000 2.186 306 F HA -0.168 4.340 4.527 -0.031 0.000 0.299 306 F C 2.694 178.489 175.800 -0.008 0.000 1.090 306 F CA 1.247 59.248 58.000 0.002 0.000 1.307 306 F CB -1.482 37.514 39.000 -0.007 0.000 1.019 306 F HN 0.016 nan 8.300 nan 0.000 0.489 307 T N -0.170 114.488 114.554 0.173 0.000 2.708 307 T HA -0.234 4.144 4.350 0.046 0.000 0.266 307 T C 2.079 176.823 174.700 0.073 0.000 1.037 307 T CA 1.614 63.770 62.100 0.093 0.000 1.146 307 T CB -0.245 68.664 68.868 0.069 0.000 0.865 307 T HN 0.176 nan 8.240 nan 0.000 0.435 308 K N 0.793 121.233 120.400 0.066 0.000 2.032 308 K HA -0.195 4.153 4.320 0.046 0.000 0.209 308 K C 1.725 178.361 176.600 0.060 0.000 1.048 308 K CA 1.884 58.202 56.287 0.052 0.000 0.927 308 K CB -0.134 32.389 32.500 0.039 0.000 0.712 308 K HN 0.163 nan 8.250 nan 0.000 0.441 309 D N -0.266 120.187 120.400 0.087 0.000 2.219 309 D HA -0.088 4.580 4.640 0.046 0.000 0.205 309 D C 1.691 178.027 176.300 0.060 0.000 0.970 309 D CA 1.192 55.242 54.000 0.083 0.000 0.851 309 D CB -0.201 40.675 40.800 0.127 0.000 0.943 309 D HN 0.285 nan 8.370 nan 0.000 0.488 310 T N 0.690 115.279 114.554 0.058 0.000 2.857 310 T HA 0.010 4.387 4.350 0.046 0.000 0.266 310 T C 2.199 176.919 174.700 0.033 0.000 1.048 310 T CA 0.372 62.492 62.100 0.033 0.000 1.139 310 T CB -0.003 68.874 68.868 0.015 0.000 0.874 310 T HN 0.155 nan 8.240 nan 0.000 0.455 311 I N 0.992 121.584 120.570 0.036 0.000 2.315 311 I HA -0.138 4.060 4.170 0.046 0.000 0.248 311 I C 2.717 178.853 176.117 0.033 0.000 1.117 311 I CA 1.281 62.600 61.300 0.033 0.000 1.404 311 I CB -0.306 37.713 38.000 0.032 0.000 1.071 311 I HN 0.324 nan 8.210 nan 0.000 0.419 312 E N 1.168 121.389 120.200 0.035 0.000 2.077 312 E HA -0.267 4.110 4.350 0.046 0.000 0.193 312 E C 2.236 178.856 176.600 0.034 0.000 0.989 312 E CA 1.138 57.558 56.400 0.034 0.000 0.800 312 E CB -0.009 29.712 29.700 0.035 0.000 0.746 312 E HN 0.298 nan 8.360 nan 0.000 0.452 313 L N 1.681 122.925 121.223 0.035 0.000 2.012 313 L HA -0.204 4.163 4.340 0.046 0.000 0.210 313 L C 1.899 178.793 176.870 0.039 0.000 1.073 313 L CA 2.009 56.870 54.840 0.036 0.000 0.748 313 L CB -0.495 41.583 42.059 0.032 0.000 0.891 313 L HN 0.150 nan 8.230 nan 0.000 0.431 314 E N -0.635 119.587 120.200 0.037 0.000 2.085 314 E HA -0.285 4.093 4.350 0.046 0.000 0.194 314 E C 1.974 178.595 176.600 0.034 0.000 0.994 314 E CA 1.334 57.756 56.400 0.037 0.000 0.801 314 E CB -0.302 29.419 29.700 0.035 0.000 0.743 314 E HN 0.569 nan 8.360 nan 0.000 0.453 315 N N 1.134 119.853 118.700 0.032 0.000 2.120 315 N HA -0.136 4.632 4.740 0.046 0.000 0.188 315 N C 1.653 177.181 175.510 0.031 0.000 1.024 315 N CA 1.053 54.121 53.050 0.029 0.000 0.852 315 N CB -0.124 38.380 38.487 0.027 0.000 1.003 315 N HN 0.126 nan 8.380 nan 0.000 0.424 316 I N 0.203 120.794 120.570 0.034 0.000 2.226 316 I HA -0.253 3.945 4.170 0.046 0.000 0.245 316 I C 2.036 178.177 176.117 0.040 0.000 1.100 316 I CA 0.880 62.203 61.300 0.038 0.000 1.374 316 I CB -0.239 37.787 38.000 0.043 0.000 1.057 316 I HN 0.168 nan 8.210 nan 0.000 0.413 317 I N 0.712 121.307 120.570 0.042 0.000 2.163 317 I HA -0.325 3.873 4.170 0.046 0.000 0.243 317 I C 2.499 178.636 176.117 0.034 0.000 1.085 317 I CA 1.598 62.923 61.300 0.042 0.000 1.347 317 I CB -0.399 37.627 38.000 0.043 0.000 1.044 317 I HN 0.160 nan 8.210 nan 0.000 0.408 318 K N 0.227 120.645 120.400 0.031 0.000 2.103 318 K HA -0.199 4.149 4.320 0.046 0.000 0.207 318 K C 2.027 178.641 176.600 0.024 0.000 1.048 318 K CA 1.071 57.373 56.287 0.026 0.000 0.930 318 K CB -0.114 32.400 32.500 0.024 0.000 0.716 318 K HN 0.314 nan 8.250 nan 0.000 0.444 319 Q N 0.215 120.031 119.800 0.026 0.000 2.435 319 Q HA 0.002 4.370 4.340 0.046 0.000 0.207 319 Q C 0.703 176.718 176.000 0.024 0.000 0.956 319 Q CA 0.760 56.578 55.803 0.024 0.000 0.917 319 Q CB 0.182 28.934 28.738 0.024 0.000 0.997 319 Q HN 0.335 nan 8.270 nan 0.000 0.497 320 N N -0.136 118.580 118.700 0.028 0.000 2.204 320 N HA 0.167 4.935 4.740 0.046 0.000 0.219 320 N C 0.219 175.744 175.510 0.025 0.000 1.151 320 N CA -0.017 53.050 53.050 0.028 0.000 0.867 320 N CB 1.097 39.606 38.487 0.036 0.000 1.043 320 N HN 0.171 nan 8.380 nan 0.000 0.516 321 L N 0.000 121.236 121.223 0.022 0.000 2.949 321 L HA 0.000 4.367 4.340 0.046 0.000 0.249 321 L CA 0.000 54.851 54.840 0.018 0.000 0.813 321 L CB 0.000 42.069 42.059 0.017 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502