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 3lk5_1_A DATA FIRST_RESID 9 DATA SEQUENCE SSFDAHDLDL DKFPEVVRDR LTQFLDAQEL TIADIGAPVT DAVAHLRSFV DATA SEQUENCE LNGGKRIRPL YAWAGFLAAQ GHKNSSEKLE SVLDAAASLE FIQACALIHD DATA SEQUENCE DIIDSXXXXX XXXXXXXXXX XXXXXXXXXX XXXXFGVSVS ILAGDXALVW DATA SEQUENCE AEDXLQDSGL SAEALARTRD AWRGXRTEVI GGQLLDIYLE SHANESVELA DATA SEQUENCE DSVNRFKTAA YTIARPLHLG ASIAGGSPQL IDALLHYGHD IGIAFQLRDD DATA SEQUENCE LLGVFGDPAI TGKPAGDDIR EGKRTVLLAL ALQRADKQSP EAATAIRAGV DATA SEQUENCE GKVTSPEDIA VITEHIRATG AEEEVEQRIS QLTESGLAHL DDVDIPDEVR DATA SEQUENCE AQLRALAIRS TE 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.608 174.600 0.013 0.000 1.055 9 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 9 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 10 S N 2.735 118.468 115.700 0.055 0.000 3.489 10 S HA 0.580 5.049 4.470 -0.000 0.000 0.227 10 S C -0.301 174.439 174.600 0.233 0.000 1.360 10 S CA -0.507 57.774 58.200 0.136 0.000 0.934 10 S CB -0.775 62.475 63.200 0.084 0.000 1.410 10 S HN 0.510 nan 8.310 nan 0.000 0.483 11 F N 1.067 121.032 119.950 0.025 0.000 2.594 11 F HA 0.655 5.182 4.527 -0.000 0.000 0.335 11 F C -0.311 175.553 175.800 0.105 0.000 1.058 11 F CA -2.266 55.766 58.000 0.053 0.000 0.981 11 F CB 0.079 39.099 39.000 0.033 0.000 1.289 11 F HN 0.113 nan 8.300 nan 0.000 0.490 12 D N 1.410 121.682 120.400 -0.214 0.000 2.358 12 D HA 0.307 4.947 4.640 -0.000 0.000 0.258 12 D C 0.717 176.729 176.300 -0.480 0.000 1.223 12 D CA 0.337 54.203 54.000 -0.223 0.000 0.886 12 D CB 1.432 42.182 40.800 -0.083 0.000 1.120 12 D HN 0.786 nan 8.370 nan 0.000 0.482 13 A N 3.777 126.498 122.820 -0.164 0.000 2.238 13 A HA -0.058 4.262 4.320 -0.000 0.000 0.208 13 A C 0.991 178.548 177.584 -0.046 0.000 1.177 13 A CA 0.698 52.742 52.037 0.012 0.000 0.804 13 A CB -0.121 18.979 19.000 0.166 0.000 0.823 13 A HN 0.684 nan 8.150 nan 0.000 0.482 14 H N -1.038 118.026 119.070 -0.010 0.000 3.058 14 H HA 0.130 4.686 4.556 -0.000 0.000 0.266 14 H C -0.292 174.984 175.328 -0.086 0.000 1.135 14 H CA 0.133 56.154 56.048 -0.046 0.000 1.174 14 H CB 0.802 30.554 29.762 -0.017 0.000 1.581 14 H HN 0.603 nan 8.280 nan 0.000 0.553 15 D N 0.513 120.918 120.400 0.009 0.000 2.433 15 D HA 0.147 4.787 4.640 -0.000 0.000 0.236 15 D C -0.781 175.523 176.300 0.006 0.000 1.026 15 D CA -0.917 53.076 54.000 -0.011 0.000 0.884 15 D CB 2.298 43.102 40.800 0.008 0.000 1.384 15 D HN -0.022 nan 8.370 nan 0.000 0.477 16 L N 2.081 123.298 121.223 -0.010 0.000 2.255 16 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 16 L C -0.789 176.127 176.870 0.076 0.000 1.046 16 L CA -0.205 54.654 54.840 0.032 0.000 0.816 16 L CB 0.678 42.687 42.059 -0.083 0.000 1.197 16 L HN 0.356 nan 8.230 nan 0.000 0.427 17 D N 4.933 125.431 120.400 0.164 0.000 2.460 17 D HA 0.180 4.820 4.640 -0.000 0.000 0.232 17 D C 1.084 177.485 176.300 0.168 0.000 1.079 17 D CA -0.229 53.862 54.000 0.152 0.000 0.864 17 D CB 0.937 41.849 40.800 0.187 0.000 1.048 17 D HN 0.599 nan 8.370 nan 0.000 0.523 18 L N 2.154 123.435 121.223 0.096 0.000 2.046 18 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 18 L C 1.517 178.450 176.870 0.104 0.000 1.077 18 L CA 0.873 55.759 54.840 0.076 0.000 0.747 18 L CB -0.092 41.982 42.059 0.023 0.000 0.896 18 L HN 0.286 nan 8.230 nan 0.000 0.432 19 D N 0.235 120.689 120.400 0.090 0.000 2.183 19 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 19 D C 2.083 178.433 176.300 0.084 0.000 0.969 19 D CA 1.117 55.161 54.000 0.074 0.000 0.842 19 D CB 0.070 40.903 40.800 0.054 0.000 0.957 19 D HN 0.326 nan 8.370 nan 0.000 0.484 20 K N -0.549 119.922 120.400 0.120 0.000 2.356 20 K HA 0.043 4.363 4.320 -0.000 0.000 0.195 20 K C 1.711 178.376 176.600 0.108 0.000 1.037 20 K CA -0.261 56.088 56.287 0.103 0.000 1.014 20 K CB 0.133 32.708 32.500 0.126 0.000 0.815 20 K HN -0.004 nan 8.250 nan 0.000 0.507 21 F N 3.185 123.153 119.950 0.031 0.000 2.126 21 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 21 F C -1.170 174.573 175.800 -0.094 0.000 1.096 21 F CA 0.939 58.926 58.000 -0.022 0.000 1.255 21 F CB -0.730 38.285 39.000 0.026 0.000 0.997 21 F HN -0.028 nan 8.300 nan 0.000 0.479 22 P HA -0.182 nan 4.420 nan 0.000 0.219 22 P C 1.182 178.338 177.300 -0.241 0.000 1.146 22 P CA 1.838 64.841 63.100 -0.161 0.000 0.808 22 P CB -0.124 31.541 31.700 -0.058 0.000 0.779 23 E N -0.709 119.368 120.200 -0.205 0.000 2.077 23 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 23 E C 1.935 178.347 176.600 -0.313 0.000 0.989 23 E CA 1.006 57.283 56.400 -0.205 0.000 0.800 23 E CB -0.593 29.025 29.700 -0.136 0.000 0.746 23 E HN 0.065 nan 8.360 nan 0.000 0.452 24 V N 0.983 120.612 119.914 -0.475 0.000 2.358 24 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 24 V C 2.334 178.051 176.094 -0.628 0.000 1.047 24 V CA 1.241 63.154 62.300 -0.646 0.000 1.035 24 V CB -0.319 30.898 31.823 -1.009 0.000 0.658 24 V HN 0.131 nan 8.190 nan 0.000 0.452 25 V N 0.018 119.512 119.914 -0.700 0.000 2.295 25 V HA -0.294 3.825 4.120 -0.000 0.000 0.246 25 V C 2.568 178.467 176.094 -0.325 0.000 1.049 25 V CA 2.480 64.477 62.300 -0.505 0.000 1.024 25 V CB -0.794 30.773 31.823 -0.426 0.000 0.648 25 V HN 0.490 nan 8.190 nan 0.000 0.447 26 R N -0.078 120.255 120.500 -0.278 0.000 2.091 26 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 26 R C 2.081 178.276 176.300 -0.175 0.000 1.136 26 R CA 2.061 58.041 56.100 -0.199 0.000 0.959 26 R CB -0.383 29.820 30.300 -0.162 0.000 0.856 26 R HN 0.526 nan 8.270 nan 0.000 0.437 27 D N 0.059 120.336 120.400 -0.205 0.000 2.104 27 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 27 D C 2.043 178.252 176.300 -0.151 0.000 0.994 27 D CA 1.099 54.994 54.000 -0.174 0.000 0.830 27 D CB -0.136 40.537 40.800 -0.211 0.000 0.959 27 D HN 0.153 nan 8.370 nan 0.000 0.452 28 R N 0.426 120.811 120.500 -0.193 0.000 2.081 28 R HA -0.030 4.309 4.340 -0.000 0.000 0.235 28 R C 2.647 178.919 176.300 -0.046 0.000 1.131 28 R CA 0.387 56.407 56.100 -0.133 0.000 0.960 28 R CB -1.169 29.023 30.300 -0.179 0.000 0.856 28 R HN 0.322 nan 8.270 nan 0.000 0.436 29 L N 0.270 121.441 121.223 -0.086 0.000 2.093 29 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 29 L C 2.327 179.233 176.870 0.060 0.000 1.085 29 L CA 1.515 56.333 54.840 -0.037 0.000 0.755 29 L CB -0.797 41.149 42.059 -0.189 0.000 0.904 29 L HN 0.172 nan 8.230 nan 0.000 0.435 30 T N -0.775 113.775 114.554 -0.007 0.000 2.684 30 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 30 T C 1.893 176.603 174.700 0.018 0.000 1.036 30 T CA 1.384 63.487 62.100 0.005 0.000 1.148 30 T CB -0.221 68.626 68.868 -0.035 0.000 0.863 30 T HN 0.396 nan 8.240 nan 0.000 0.436 31 Q N -0.285 119.518 119.800 0.006 0.000 2.084 31 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 31 Q C 2.106 178.110 176.000 0.006 0.000 0.978 31 Q CA 1.351 57.150 55.803 -0.008 0.000 0.844 31 Q CB -0.368 28.358 28.738 -0.020 0.000 0.898 31 Q HN 0.546 nan 8.270 nan 0.000 0.426 32 F N 1.259 121.171 119.950 -0.062 0.000 2.113 32 F HA -0.164 4.362 4.527 -0.000 0.000 0.297 32 F C 1.896 177.606 175.800 -0.149 0.000 1.103 32 F CA 1.107 59.056 58.000 -0.085 0.000 1.248 32 F CB -0.119 38.893 39.000 0.019 0.000 0.999 32 F HN -0.068 nan 8.300 nan 0.000 0.475 33 L N 0.076 121.373 121.223 0.124 0.000 2.046 33 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 33 L C 2.171 178.965 176.870 -0.127 0.000 1.077 33 L CA 1.471 56.319 54.840 0.013 0.000 0.747 33 L CB -0.892 41.287 42.059 0.201 0.000 0.896 33 L HN 0.092 nan 8.230 nan 0.000 0.432 34 D N 0.312 120.659 120.400 -0.088 0.000 2.133 34 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 34 D C 2.187 178.383 176.300 -0.173 0.000 0.997 34 D CA 1.634 55.574 54.000 -0.101 0.000 0.840 34 D CB -0.098 40.657 40.800 -0.075 0.000 0.947 34 D HN 0.350 nan 8.370 nan 0.000 0.452 35 A N 0.564 123.225 122.820 -0.266 0.000 2.121 35 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 35 A C 1.857 179.215 177.584 -0.375 0.000 1.154 35 A CA 0.979 52.829 52.037 -0.313 0.000 0.679 35 A CB -0.149 18.630 19.000 -0.368 0.000 0.795 35 A HN 0.076 nan 8.150 nan 0.000 0.458 36 Q N -0.092 119.422 119.800 -0.477 0.000 2.424 36 Q HA -0.009 4.331 4.340 -0.000 0.000 0.204 36 Q C 1.318 177.215 176.000 -0.172 0.000 0.933 36 Q CA 0.709 56.253 55.803 -0.432 0.000 0.929 36 Q CB -0.227 28.070 28.738 -0.736 0.000 1.037 36 Q HN 0.799 nan 8.270 nan 0.000 0.511 37 E N 0.868 120.990 120.200 -0.130 0.000 2.058 37 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 37 E C 1.993 178.574 176.600 -0.031 0.000 0.997 37 E CA 0.824 57.195 56.400 -0.048 0.000 0.801 37 E CB -0.098 29.576 29.700 -0.043 0.000 0.746 37 E HN 0.251 nan 8.360 nan 0.000 0.450 38 L N 0.624 121.816 121.223 -0.051 0.000 2.012 38 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 38 L C 2.627 179.486 176.870 -0.019 0.000 1.073 38 L CA 1.383 56.203 54.840 -0.035 0.000 0.748 38 L CB -0.562 41.470 42.059 -0.046 0.000 0.891 38 L HN 0.191 nan 8.230 nan 0.000 0.431 39 T N -0.033 114.505 114.554 -0.026 0.000 2.746 39 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 39 T C 1.928 176.649 174.700 0.036 0.000 1.039 39 T CA 1.111 63.212 62.100 0.002 0.000 1.142 39 T CB -0.065 68.802 68.868 -0.001 0.000 0.866 39 T HN 0.086 nan 8.240 nan 0.000 0.444 40 I N 1.622 122.226 120.570 0.057 0.000 2.252 40 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 40 I C 2.908 179.055 176.117 0.050 0.000 1.102 40 I CA 1.026 62.378 61.300 0.086 0.000 1.385 40 I CB -1.589 36.493 38.000 0.137 0.000 1.064 40 I HN 0.186 nan 8.210 nan 0.000 0.414 41 A N 0.546 123.385 122.820 0.031 0.000 1.933 41 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 41 A C 1.911 179.504 177.584 0.015 0.000 1.175 41 A CA 1.778 53.826 52.037 0.019 0.000 0.628 41 A CB -0.605 18.399 19.000 0.008 0.000 0.814 41 A HN 0.350 nan 8.150 nan 0.000 0.444 42 D N -0.082 120.326 120.400 0.013 0.000 2.265 42 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 42 D C 1.723 178.032 176.300 0.015 0.000 0.977 42 D CA 1.037 55.043 54.000 0.011 0.000 0.871 42 D CB -0.203 40.602 40.800 0.008 0.000 0.925 42 D HN 0.598 nan 8.370 nan 0.000 0.485 43 I N -0.518 120.066 120.570 0.023 0.000 2.339 43 I HA 0.146 4.316 4.170 -0.000 0.000 0.245 43 I C 1.326 177.455 176.117 0.021 0.000 1.096 43 I CA 0.620 61.934 61.300 0.024 0.000 1.408 43 I CB 0.137 38.156 38.000 0.032 0.000 1.092 43 I HN -0.005 nan 8.210 nan 0.000 0.423 44 G N -0.878 107.935 108.800 0.023 0.000 2.340 44 G HA2 0.350 4.309 3.960 -0.000 0.000 0.300 44 G HA3 0.350 4.309 3.960 -0.000 0.000 0.300 44 G C 0.049 174.962 174.900 0.021 0.000 1.488 44 G CA -0.213 44.899 45.100 0.019 0.000 0.878 44 G HN 0.043 nan 8.290 nan 0.000 0.618 45 A N 0.253 123.083 122.820 0.017 0.000 1.940 45 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 45 A C 0.387 177.984 177.584 0.021 0.000 1.176 45 A CA 2.683 54.730 52.037 0.017 0.000 0.631 45 A CB -1.099 17.909 19.000 0.012 0.000 0.814 45 A HN 0.471 nan 8.150 nan 0.000 0.446 46 P HA -0.055 nan 4.420 nan 0.000 0.221 46 P C 1.424 178.748 177.300 0.039 0.000 1.150 46 P CA 0.960 64.079 63.100 0.032 0.000 0.800 46 P CB -0.042 31.676 31.700 0.030 0.000 0.787 47 V N -0.862 119.073 119.914 0.036 0.000 2.379 47 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 47 V C 2.281 178.407 176.094 0.054 0.000 1.044 47 V CA 2.261 64.587 62.300 0.042 0.000 1.036 47 V CB -1.890 29.957 31.823 0.040 0.000 0.664 47 V HN 0.145 nan 8.190 nan 0.000 0.453 48 T N 0.263 114.844 114.554 0.046 0.000 2.665 48 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 48 T C 1.641 176.354 174.700 0.020 0.000 1.035 48 T CA 1.989 64.114 62.100 0.042 0.000 1.151 48 T CB -0.435 68.448 68.868 0.025 0.000 0.862 48 T HN 0.502 nan 8.240 nan 0.000 0.438 49 D N 1.245 121.650 120.400 0.008 0.000 2.117 49 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 49 D C 2.377 178.672 176.300 -0.009 0.000 0.987 49 D CA 1.292 55.272 54.000 -0.033 0.000 0.829 49 D CB -0.578 40.229 40.800 0.012 0.000 0.961 49 D HN 0.429 nan 8.370 nan 0.000 0.460 50 A N 0.664 123.535 122.820 0.084 0.000 1.902 50 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 50 A C 2.522 180.182 177.584 0.127 0.000 1.181 50 A CA 1.263 53.386 52.037 0.144 0.000 0.623 50 A CB -0.726 18.329 19.000 0.092 0.000 0.818 50 A HN 0.160 nan 8.150 nan 0.000 0.443 51 V N -0.207 119.768 119.914 0.102 0.000 2.548 51 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 51 V C 2.994 179.182 176.094 0.157 0.000 1.055 51 V CA 1.555 63.952 62.300 0.162 0.000 1.065 51 V CB -1.109 30.854 31.823 0.234 0.000 0.681 51 V HN 0.614 nan 8.190 nan 0.000 0.462 52 A N -0.729 122.119 122.820 0.047 0.000 1.908 52 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 52 A C 2.106 179.688 177.584 -0.004 0.000 1.181 52 A CA 1.968 53.991 52.037 -0.024 0.000 0.627 52 A CB -0.718 18.187 19.000 -0.158 0.000 0.818 52 A HN 0.646 nan 8.150 nan 0.000 0.445 53 H N -1.245 117.889 119.070 0.107 0.000 2.389 53 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 53 H C 2.076 177.495 175.328 0.152 0.000 1.081 53 H CA 1.700 57.812 56.048 0.107 0.000 1.345 53 H CB -0.481 29.320 29.762 0.065 0.000 1.393 53 H HN 0.447 nan 8.280 nan 0.000 0.520 54 L N 1.263 122.652 121.223 0.276 0.000 2.056 54 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 54 L C 2.671 179.751 176.870 0.350 0.000 1.078 54 L CA 1.503 56.520 54.840 0.295 0.000 0.749 54 L CB -0.526 41.687 42.059 0.256 0.000 0.901 54 L HN 0.009 nan 8.230 nan 0.000 0.433 55 R N -0.832 119.848 120.500 0.299 0.000 2.080 55 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 55 R C 2.196 178.608 176.300 0.187 0.000 1.137 55 R CA 1.939 58.190 56.100 0.251 0.000 0.943 55 R CB -0.387 30.028 30.300 0.192 0.000 0.846 55 R HN 0.470 nan 8.270 nan 0.000 0.431 56 S N 0.372 116.182 115.700 0.183 0.000 2.370 56 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 56 S C 1.480 176.188 174.600 0.181 0.000 1.033 56 S CA 1.491 59.786 58.200 0.158 0.000 1.011 56 S CB -0.460 62.844 63.200 0.174 0.000 0.852 56 S HN 0.407 nan 8.310 nan 0.000 0.457 57 F N 2.142 122.148 119.950 0.093 0.000 2.134 57 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 57 F C 2.129 177.952 175.800 0.039 0.000 1.097 57 F CA 0.956 58.999 58.000 0.071 0.000 1.264 57 F CB -0.395 38.657 39.000 0.087 0.000 1.001 57 F HN -0.036 nan 8.300 nan 0.000 0.479 58 V N 0.451 120.413 119.914 0.080 0.000 2.379 58 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 58 V C 2.353 178.357 176.094 -0.150 0.000 1.044 58 V CA 1.785 64.032 62.300 -0.088 0.000 1.036 58 V CB -0.546 31.256 31.823 -0.035 0.000 0.664 58 V HN 0.332 nan 8.190 nan 0.000 0.453 59 L N 0.119 121.303 121.223 -0.065 0.000 2.179 59 L HA 0.009 4.348 4.340 -0.000 0.000 0.208 59 L C 1.582 178.399 176.870 -0.088 0.000 1.096 59 L CA 0.948 55.742 54.840 -0.076 0.000 0.779 59 L CB -0.409 41.633 42.059 -0.027 0.000 0.922 59 L HN 0.370 nan 8.230 nan 0.000 0.443 60 N N 0.067 118.718 118.700 -0.082 0.000 2.268 60 N HA 0.205 4.945 4.740 -0.000 0.000 0.204 60 N C 0.359 175.813 175.510 -0.093 0.000 1.124 60 N CA 0.376 53.388 53.050 -0.064 0.000 0.838 60 N CB 1.269 39.748 38.487 -0.014 0.000 0.994 60 N HN 0.289 nan 8.380 nan 0.000 0.489 61 G N -1.719 106.990 108.800 -0.153 0.000 2.506 61 G HA2 0.549 4.509 3.960 -0.000 0.000 0.292 61 G HA3 0.549 4.509 3.960 -0.000 0.000 0.292 61 G C -1.039 173.753 174.900 -0.181 0.000 1.425 61 G CA -0.092 44.921 45.100 -0.146 0.000 0.788 61 G HN 0.265 nan 8.290 nan 0.000 0.490 62 G N -0.591 108.131 108.800 -0.129 0.000 2.764 62 G HA2 0.268 4.228 3.960 -0.000 0.000 0.678 62 G HA3 0.268 4.228 3.960 -0.000 0.000 0.678 62 G C 0.121 174.985 174.900 -0.060 0.000 1.341 62 G CA 0.068 45.104 45.100 -0.107 0.000 0.836 62 G HN 0.679 nan 8.290 nan 0.000 0.632 63 K N 0.920 121.306 120.400 -0.024 0.000 2.432 63 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 63 K C 1.462 178.058 176.600 -0.008 0.000 1.038 63 K CA 0.506 56.790 56.287 -0.004 0.000 0.986 63 K CB -0.092 32.425 32.500 0.028 0.000 0.782 63 K HN 0.694 nan 8.250 nan 0.000 0.485 64 R N -0.184 120.302 120.500 -0.023 0.000 3.651 64 R HA -0.198 4.142 4.340 -0.000 0.000 0.292 64 R C 1.054 177.372 176.300 0.030 0.000 1.161 64 R CA 0.430 56.525 56.100 -0.008 0.000 0.787 64 R CB -2.947 27.343 30.300 -0.016 0.000 1.249 64 R HN 0.233 nan 8.270 nan 0.000 0.476 65 I N 0.981 121.548 120.570 -0.004 0.000 2.361 65 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 65 I C 2.307 178.445 176.117 0.035 0.000 1.133 65 I CA 1.594 62.878 61.300 -0.028 0.000 1.413 65 I CB -0.035 37.924 38.000 -0.068 0.000 1.073 65 I HN 0.229 nan 8.210 nan 0.000 0.424 66 R N 0.371 120.881 120.500 0.018 0.000 2.062 66 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 66 R C -0.298 176.075 176.300 0.120 0.000 1.128 66 R CA 1.615 57.736 56.100 0.034 0.000 0.960 66 R CB -1.845 28.386 30.300 -0.115 0.000 0.855 66 R HN 0.340 nan 8.270 nan 0.000 0.432 67 P HA -0.157 nan 4.420 nan 0.000 0.217 67 P C 1.200 178.694 177.300 0.323 0.000 1.150 67 P CA 0.858 64.107 63.100 0.247 0.000 0.832 67 P CB 0.044 31.884 31.700 0.235 0.000 0.787 68 L N -1.532 119.829 121.223 0.230 0.000 2.046 68 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 68 L C 2.232 179.055 176.870 -0.079 0.000 1.077 68 L CA 1.845 56.686 54.840 0.002 0.000 0.747 68 L CB -1.504 40.524 42.059 -0.051 0.000 0.896 68 L HN -0.030 nan 8.230 nan 0.000 0.432 69 Y N -0.883 119.440 120.300 0.038 0.000 2.242 69 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 69 Y C 2.489 178.422 175.900 0.054 0.000 1.137 69 Y CA 1.051 59.166 58.100 0.025 0.000 1.181 69 Y CB -0.401 38.069 38.460 0.016 0.000 0.989 69 Y HN 0.317 nan 8.280 nan 0.000 0.527 70 A N 0.408 123.381 122.820 0.255 0.000 1.883 70 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 70 A C 2.110 179.850 177.584 0.258 0.000 1.186 70 A CA 1.526 53.707 52.037 0.240 0.000 0.624 70 A CB -1.426 17.720 19.000 0.244 0.000 0.822 70 A HN 0.808 nan 8.150 nan 0.000 0.444 71 W N 0.611 121.905 121.300 -0.011 0.000 2.358 71 W HA -0.189 4.471 4.660 -0.000 0.000 0.303 71 W C 2.282 178.776 176.519 -0.042 0.000 1.208 71 W CA 1.697 58.985 57.345 -0.095 0.000 1.274 71 W CB -0.127 29.000 29.460 -0.555 0.000 1.138 71 W HN 0.434 nan 8.180 nan 0.000 0.515 72 A N 1.069 123.809 122.820 -0.133 0.000 1.902 72 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 72 A C 2.212 179.707 177.584 -0.148 0.000 1.181 72 A CA 2.134 54.043 52.037 -0.215 0.000 0.623 72 A CB -1.617 17.318 19.000 -0.108 0.000 0.818 72 A HN 0.389 nan 8.150 nan 0.000 0.443 73 G N -1.236 107.558 108.800 -0.011 0.000 2.418 73 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 73 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 73 G C 1.458 176.341 174.900 -0.028 0.000 1.158 73 G CA 1.142 46.242 45.100 0.001 0.000 0.771 73 G HN 0.502 nan 8.290 nan 0.000 0.545 74 F N 1.215 121.076 119.950 -0.148 0.000 2.102 74 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 74 F C 2.438 178.041 175.800 -0.329 0.000 1.105 74 F CA 1.305 59.190 58.000 -0.192 0.000 1.239 74 F CB -0.185 38.725 39.000 -0.149 0.000 0.991 74 F HN 0.046 nan 8.300 nan 0.000 0.474 75 L N -0.164 120.777 121.223 -0.470 0.000 2.056 75 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 75 L C 2.814 179.441 176.870 -0.405 0.000 1.078 75 L CA 1.038 55.539 54.840 -0.564 0.000 0.749 75 L CB -1.259 40.429 42.059 -0.618 0.000 0.901 75 L HN 0.248 nan 8.230 nan 0.000 0.433 76 A N 0.140 122.774 122.820 -0.311 0.000 1.940 76 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 76 A C 2.429 179.866 177.584 -0.245 0.000 1.176 76 A CA 1.960 53.852 52.037 -0.242 0.000 0.631 76 A CB -0.554 18.333 19.000 -0.189 0.000 0.814 76 A HN 0.423 nan 8.150 nan 0.000 0.446 77 A N -1.867 120.789 122.820 -0.272 0.000 2.030 77 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 77 A C 2.051 179.445 177.584 -0.317 0.000 1.164 77 A CA 1.142 53.030 52.037 -0.248 0.000 0.697 77 A CB -0.267 18.615 19.000 -0.198 0.000 0.827 77 A HN 0.548 nan 8.150 nan 0.000 0.457 78 Q N -0.593 118.923 119.800 -0.473 0.000 2.331 78 Q HA 0.215 4.555 4.340 -0.000 0.000 0.203 78 Q C 1.257 177.081 176.000 -0.293 0.000 0.944 78 Q CA 0.680 56.180 55.803 -0.505 0.000 0.892 78 Q CB -0.200 27.997 28.738 -0.901 0.000 0.983 78 Q HN 0.708 nan 8.270 nan 0.000 0.482 79 G N 0.637 109.266 108.800 -0.286 0.000 2.578 79 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.275 79 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.275 79 G C -0.103 174.707 174.900 -0.149 0.000 1.271 79 G CA 0.523 45.451 45.100 -0.286 0.000 0.941 79 G HN 0.698 nan 8.290 nan 0.000 0.564 80 H N 1.555 120.603 119.070 -0.037 0.000 2.553 80 H HA 0.207 4.763 4.556 -0.000 0.000 0.269 80 H C 1.503 176.814 175.328 -0.028 0.000 1.011 80 H CA 0.997 57.019 56.048 -0.043 0.000 1.150 80 H CB -0.049 29.671 29.762 -0.070 0.000 1.339 80 H HN 0.640 nan 8.280 nan 0.000 0.604 81 K N 0.956 121.418 120.400 0.103 0.000 2.450 81 K HA 0.215 4.535 4.320 -0.000 0.000 0.248 81 K C -0.493 176.215 176.600 0.180 0.000 1.056 81 K CA -1.131 55.215 56.287 0.098 0.000 0.974 81 K CB 0.789 33.306 32.500 0.029 0.000 1.334 81 K HN -0.058 nan 8.250 nan 0.000 0.516 82 N N 0.386 119.155 118.700 0.116 0.000 2.469 82 N HA 0.073 4.813 4.740 -0.000 0.000 0.253 82 N C -0.909 174.637 175.510 0.060 0.000 0.970 82 N CA -0.610 52.511 53.050 0.118 0.000 0.940 82 N CB 1.627 40.190 38.487 0.126 0.000 1.128 82 N HN 0.645 nan 8.380 nan 0.000 0.503 83 S N 1.257 116.985 115.700 0.047 0.000 2.568 83 S HA 0.048 4.518 4.470 -0.000 0.000 0.282 83 S C 1.150 175.827 174.600 0.129 0.000 1.338 83 S CA -0.112 58.141 58.200 0.089 0.000 1.045 83 S CB 0.198 63.517 63.200 0.197 0.000 0.873 83 S HN 0.646 nan 8.310 nan 0.000 0.516 84 S N 2.247 118.010 115.700 0.105 0.000 2.593 84 S HA 0.173 4.643 4.470 -0.000 0.000 0.217 84 S C 0.207 174.865 174.600 0.097 0.000 0.966 84 S CA -0.359 57.895 58.200 0.090 0.000 0.914 84 S CB -0.211 63.027 63.200 0.063 0.000 0.776 84 S HN 0.733 nan 8.310 nan 0.000 0.523 85 E N 2.450 122.728 120.200 0.130 0.000 2.366 85 E HA 0.248 4.598 4.350 -0.000 0.000 0.266 85 E C -0.255 176.400 176.600 0.092 0.000 1.051 85 E CA -0.094 56.368 56.400 0.103 0.000 0.884 85 E CB 0.583 30.354 29.700 0.119 0.000 1.006 85 E HN 0.433 nan 8.360 nan 0.000 0.417 86 K N 1.802 122.234 120.400 0.053 0.000 2.448 86 K HA -0.042 4.278 4.320 -0.000 0.000 0.278 86 K C 1.276 177.895 176.600 0.032 0.000 1.009 86 K CA -0.280 56.033 56.287 0.044 0.000 0.995 86 K CB 0.585 33.098 32.500 0.021 0.000 0.917 86 K HN 0.272 nan 8.250 nan 0.000 0.481 87 L N 3.559 124.816 121.223 0.057 0.000 2.042 87 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 87 L C 1.500 178.358 176.870 -0.020 0.000 1.076 87 L CA 1.975 56.851 54.840 0.061 0.000 0.749 87 L CB -0.313 41.826 42.059 0.133 0.000 0.893 87 L HN 0.612 nan 8.230 nan 0.000 0.432 88 E N -0.341 119.841 120.200 -0.030 0.000 2.118 88 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 88 E C 2.232 178.790 176.600 -0.069 0.000 0.992 88 E CA 1.539 57.898 56.400 -0.069 0.000 0.804 88 E CB -0.415 29.255 29.700 -0.049 0.000 0.741 88 E HN 0.517 nan 8.360 nan 0.000 0.458 89 S N -0.156 115.515 115.700 -0.048 0.000 2.368 89 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 89 S C 2.131 176.688 174.600 -0.071 0.000 1.029 89 S CA 0.954 59.124 58.200 -0.049 0.000 0.988 89 S CB -0.212 62.969 63.200 -0.031 0.000 0.838 89 S HN 0.065 nan 8.310 nan 0.000 0.462 90 V N 2.365 122.215 119.914 -0.105 0.000 2.343 90 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 90 V C 2.170 178.213 176.094 -0.085 0.000 1.051 90 V CA 1.512 63.713 62.300 -0.165 0.000 1.036 90 V CB -0.788 30.773 31.823 -0.437 0.000 0.654 90 V HN 0.417 nan 8.190 nan 0.000 0.451 91 L N -0.331 120.825 121.223 -0.111 0.000 2.093 91 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 91 L C 2.328 179.138 176.870 -0.101 0.000 1.085 91 L CA 1.362 56.117 54.840 -0.141 0.000 0.755 91 L CB -0.675 41.212 42.059 -0.288 0.000 0.904 91 L HN 0.327 nan 8.230 nan 0.000 0.435 92 D N 0.195 120.544 120.400 -0.086 0.000 2.144 92 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 92 D C 2.254 178.535 176.300 -0.032 0.000 0.978 92 D CA 1.383 55.349 54.000 -0.058 0.000 0.833 92 D CB 0.020 40.798 40.800 -0.036 0.000 0.961 92 D HN 0.271 nan 8.370 nan 0.000 0.470 93 A N 1.180 123.982 122.820 -0.031 0.000 1.883 93 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 93 A C 2.335 179.967 177.584 0.081 0.000 1.186 93 A CA 2.444 54.474 52.037 -0.012 0.000 0.624 93 A CB -0.838 18.140 19.000 -0.036 0.000 0.822 93 A HN 0.237 nan 8.150 nan 0.000 0.444 94 A N -0.229 122.651 122.820 0.101 0.000 1.908 94 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 94 A C 2.490 180.151 177.584 0.129 0.000 1.181 94 A CA 2.282 54.422 52.037 0.172 0.000 0.627 94 A CB -1.022 18.142 19.000 0.274 0.000 0.818 94 A HN 1.150 nan 8.150 nan 0.000 0.445 95 A N 0.199 123.042 122.820 0.038 0.000 2.015 95 A HA -0.015 4.304 4.320 -0.000 0.000 0.219 95 A C 2.409 179.990 177.584 -0.006 0.000 1.163 95 A CA 1.956 53.971 52.037 -0.037 0.000 0.646 95 A CB -0.906 18.020 19.000 -0.125 0.000 0.806 95 A HN 1.048 nan 8.150 nan 0.000 0.448 96 S N 0.407 116.153 115.700 0.077 0.000 2.419 96 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 96 S C 1.777 176.537 174.600 0.268 0.000 1.019 96 S CA 1.401 59.716 58.200 0.191 0.000 0.982 96 S CB -0.844 62.489 63.200 0.221 0.000 0.789 96 S HN 0.497 nan 8.310 nan 0.000 0.490 97 L N 1.005 122.362 121.223 0.223 0.000 2.187 97 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 97 L C 2.892 179.815 176.870 0.088 0.000 1.100 97 L CA 1.341 56.275 54.840 0.157 0.000 0.765 97 L CB -0.676 41.450 42.059 0.110 0.000 0.904 97 L HN 0.307 nan 8.230 nan 0.000 0.437 98 E N -0.123 120.078 120.200 0.002 0.000 2.153 98 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 98 E C 2.108 178.671 176.600 -0.063 0.000 0.988 98 E CA 1.244 57.589 56.400 -0.093 0.000 0.811 98 E CB -0.200 29.352 29.700 -0.248 0.000 0.746 98 E HN 0.426 nan 8.360 nan 0.000 0.466 99 F N 0.689 120.677 119.950 0.064 0.000 2.206 99 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 99 F C 2.296 178.147 175.800 0.085 0.000 1.090 99 F CA 0.486 58.541 58.000 0.091 0.000 1.323 99 F CB -0.410 38.642 39.000 0.088 0.000 1.028 99 F HN -0.035 nan 8.300 nan 0.000 0.492 100 I N -0.429 120.298 120.570 0.262 0.000 2.179 100 I HA -0.316 3.853 4.170 -0.000 0.000 0.242 100 I C 2.495 178.723 176.117 0.185 0.000 1.088 100 I CA 1.510 62.908 61.300 0.164 0.000 1.357 100 I CB -0.516 37.556 38.000 0.119 0.000 1.051 100 I HN 0.124 nan 8.210 nan 0.000 0.409 101 Q N 1.427 121.359 119.800 0.220 0.000 2.119 101 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 101 Q C 2.127 178.252 176.000 0.208 0.000 0.972 101 Q CA 2.072 58.020 55.803 0.241 0.000 0.847 101 Q CB -0.265 28.570 28.738 0.162 0.000 0.903 101 Q HN 0.473 nan 8.270 nan 0.000 0.433 102 A N -0.153 122.794 122.820 0.211 0.000 1.883 102 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 102 A C 2.518 180.229 177.584 0.212 0.000 1.186 102 A CA 1.555 53.795 52.037 0.338 0.000 0.624 102 A CB -1.544 17.679 19.000 0.371 0.000 0.822 102 A HN 0.666 nan 8.150 nan 0.000 0.444 103 C N -0.705 118.644 119.300 0.081 0.000 2.432 103 C HA 0.047 4.507 4.460 -0.000 0.000 0.277 103 C C 3.178 178.068 174.990 -0.167 0.000 1.249 103 C CA 1.321 60.240 59.018 -0.164 0.000 1.725 103 C CB -1.405 26.213 27.740 -0.202 0.000 2.028 103 C HN 0.694 nan 8.230 nan 0.000 0.477 104 A N 0.400 123.208 122.820 -0.021 0.000 1.892 104 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 104 A C 2.196 179.825 177.584 0.076 0.000 1.188 104 A CA 2.119 54.164 52.037 0.013 0.000 0.631 104 A CB -0.771 18.247 19.000 0.031 0.000 0.822 104 A HN 0.692 nan 8.150 nan 0.000 0.447 105 L N -0.874 120.435 121.223 0.144 0.000 2.056 105 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 105 L C 2.501 179.431 176.870 0.100 0.000 1.078 105 L CA 1.094 56.048 54.840 0.190 0.000 0.749 105 L CB -0.497 41.789 42.059 0.378 0.000 0.901 105 L HN 0.368 nan 8.230 nan 0.000 0.433 106 I N -0.859 119.714 120.570 0.005 0.000 2.142 106 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 106 I C 2.487 178.642 176.117 0.062 0.000 1.078 106 I CA 1.489 62.727 61.300 -0.103 0.000 1.343 106 I CB -0.477 37.402 38.000 -0.202 0.000 1.046 106 I HN 0.281 nan 8.210 nan 0.000 0.405 107 H N 0.146 119.189 119.070 -0.044 0.000 2.353 107 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 107 H C 1.694 177.001 175.328 -0.035 0.000 1.090 107 H CA 0.986 57.007 56.048 -0.045 0.000 1.327 107 H CB 0.073 29.811 29.762 -0.040 0.000 1.383 107 H HN 0.313 nan 8.280 nan 0.000 0.508 108 D N 0.358 120.826 120.400 0.115 0.000 2.178 108 D HA -0.144 4.495 4.640 -0.000 0.000 0.201 108 D C 1.810 178.134 176.300 0.039 0.000 0.980 108 D CA 1.151 55.189 54.000 0.063 0.000 0.842 108 D CB -0.440 40.400 40.800 0.067 0.000 0.948 108 D HN 0.438 nan 8.370 nan 0.000 0.472 109 D N -0.049 120.374 120.400 0.038 0.000 2.123 109 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 109 D C 1.887 178.180 176.300 -0.011 0.000 0.992 109 D CA 0.763 54.771 54.000 0.014 0.000 0.833 109 D CB 0.061 40.860 40.800 -0.002 0.000 0.954 109 D HN -0.015 nan 8.370 nan 0.000 0.455 110 I N 0.521 121.076 120.570 -0.024 0.000 2.286 110 I HA -0.138 4.031 4.170 -0.000 0.000 0.245 110 I C 2.424 178.502 176.117 -0.065 0.000 1.104 110 I CA 0.740 62.001 61.300 -0.065 0.000 1.397 110 I CB -0.962 36.976 38.000 -0.102 0.000 1.072 110 I HN 0.216 nan 8.210 nan 0.000 0.417 111 I N 0.880 121.424 120.570 -0.043 0.000 2.226 111 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 111 I C 1.101 177.204 176.117 -0.024 0.000 1.100 111 I CA 1.389 62.667 61.300 -0.036 0.000 1.374 111 I CB -0.296 37.693 38.000 -0.018 0.000 1.057 111 I HN 0.133 nan 8.210 nan 0.000 0.413 112 D N 0.825 121.219 120.400 -0.011 0.000 2.352 112 D HA 0.084 4.724 4.640 -0.000 0.000 0.236 112 D C 0.471 176.765 176.300 -0.011 0.000 1.148 112 D CA 0.265 54.261 54.000 -0.006 0.000 0.844 112 D CB 0.056 40.861 40.800 0.007 0.000 0.933 112 D HN 0.327 nan 8.370 nan 0.000 0.507 144 G N 1.005 110.087 108.800 0.469 0.000 2.448 144 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 144 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 144 G C 1.222 176.226 174.900 0.174 0.000 1.135 144 G CA 1.127 46.376 45.100 0.249 0.000 0.784 144 G HN 0.404 nan 8.290 nan 0.000 0.543 145 V N 1.144 121.143 119.914 0.141 0.000 2.358 145 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 145 V C 3.095 179.117 176.094 -0.120 0.000 1.047 145 V CA 2.212 64.373 62.300 -0.231 0.000 1.035 145 V CB -0.398 30.962 31.823 -0.773 0.000 0.658 145 V HN 0.361 nan 8.190 nan 0.000 0.452 146 S N -0.080 115.611 115.700 -0.015 0.000 2.356 146 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 146 S C 2.016 176.625 174.600 0.015 0.000 1.032 146 S CA 1.528 59.732 58.200 0.008 0.000 1.005 146 S CB -0.258 62.985 63.200 0.072 0.000 0.867 146 S HN 0.382 nan 8.310 nan 0.000 0.449 147 V N 1.755 121.695 119.914 0.043 0.000 2.407 147 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 147 V C 2.417 178.515 176.094 0.007 0.000 1.055 147 V CA 1.795 64.112 62.300 0.028 0.000 1.049 147 V CB -0.889 30.957 31.823 0.039 0.000 0.662 147 V HN 0.417 nan 8.190 nan 0.000 0.455 148 S N -0.122 115.575 115.700 -0.005 0.000 2.368 148 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 148 S C 1.892 176.520 174.600 0.046 0.000 1.030 148 S CA 1.547 59.738 58.200 -0.015 0.000 0.999 148 S CB -0.304 62.873 63.200 -0.037 0.000 0.844 148 S HN 0.502 nan 8.310 nan 0.000 0.459 149 I N 1.318 121.898 120.570 0.016 0.000 2.179 149 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 149 I C 1.991 178.191 176.117 0.139 0.000 1.088 149 I CA 1.224 62.546 61.300 0.037 0.000 1.357 149 I CB -0.334 37.598 38.000 -0.113 0.000 1.051 149 I HN 0.234 nan 8.210 nan 0.000 0.409 150 L N 0.148 121.392 121.223 0.036 0.000 2.156 150 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 150 L C 2.800 179.649 176.870 -0.034 0.000 1.095 150 L CA 0.935 55.776 54.840 0.002 0.000 0.770 150 L CB -0.671 41.378 42.059 -0.017 0.000 0.914 150 L HN 0.204 nan 8.230 nan 0.000 0.439 151 A N 0.559 123.364 122.820 -0.026 0.000 1.902 151 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 151 A C 2.414 179.943 177.584 -0.092 0.000 1.181 151 A CA 1.696 53.695 52.037 -0.063 0.000 0.623 151 A CB -1.215 17.767 19.000 -0.031 0.000 0.818 151 A HN 0.417 nan 8.150 nan 0.000 0.443 152 G N -0.126 108.628 108.800 -0.076 0.000 2.418 152 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.217 152 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.217 152 G C 0.492 175.252 174.900 -0.234 0.000 1.158 152 G CA 0.892 45.828 45.100 -0.274 0.000 0.771 152 G HN 0.466 nan 8.290 nan 0.000 0.545 156 L N 1.527 122.714 121.223 -0.061 0.000 2.056 156 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 156 L C 2.502 179.389 176.870 0.028 0.000 1.078 156 L CA 2.877 57.716 54.840 -0.001 0.000 0.749 156 L CB -0.366 41.676 42.059 -0.028 0.000 0.901 156 L HN 0.763 nan 8.230 nan 0.000 0.433 157 V N -3.834 116.058 119.914 -0.037 0.000 2.515 157 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 157 V C 2.165 178.367 176.094 0.180 0.000 1.058 157 V CA 1.322 63.646 62.300 0.040 0.000 1.064 157 V CB -1.319 30.499 31.823 -0.008 0.000 0.675 157 V HN 0.484 nan 8.190 nan 0.000 0.461 158 W N 0.972 122.186 121.300 -0.144 0.000 2.436 158 W HA 0.299 4.959 4.660 -0.000 0.000 0.284 158 W C 2.862 179.128 176.519 -0.422 0.000 1.225 158 W CA 0.965 58.133 57.345 -0.296 0.000 1.271 158 W CB -1.160 27.912 29.460 -0.646 0.000 1.114 158 W HN 0.406 nan 8.180 nan 0.000 0.559 159 A N 0.677 123.507 122.820 0.016 0.000 1.883 159 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 159 A C 1.974 179.736 177.584 0.296 0.000 1.186 159 A CA 1.954 54.136 52.037 0.243 0.000 0.624 159 A CB -0.607 18.600 19.000 0.346 0.000 0.822 159 A HN 0.222 nan 8.150 nan 0.000 0.444 160 E N 0.814 121.196 120.200 0.304 0.000 2.051 160 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 160 E C 0.196 176.865 176.600 0.115 0.000 0.991 160 E CA 0.713 57.280 56.400 0.279 0.000 0.799 160 E CB -0.601 29.251 29.700 0.255 0.000 0.748 160 E HN 0.570 nan 8.360 nan 0.000 0.449 164 Q N 0.494 120.207 119.800 -0.145 0.000 2.224 164 Q HA -0.003 4.336 4.340 -0.000 0.000 0.203 164 Q C 0.373 176.346 176.000 -0.045 0.000 0.970 164 Q CA 1.658 57.402 55.803 -0.099 0.000 0.865 164 Q CB -0.113 28.593 28.738 -0.053 0.000 0.922 164 Q HN 0.592 nan 8.270 nan 0.000 0.445 165 D N -0.585 119.809 120.400 -0.009 0.000 2.368 165 D HA 0.023 4.663 4.640 -0.000 0.000 0.218 165 D C 1.419 177.725 176.300 0.011 0.000 1.112 165 D CA 0.237 54.245 54.000 0.014 0.000 0.834 165 D CB 0.318 41.148 40.800 0.050 0.000 0.953 165 D HN 0.162 nan 8.370 nan 0.000 0.505 166 S N -0.341 115.350 115.700 -0.014 0.000 2.423 166 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 166 S C 1.911 176.500 174.600 -0.020 0.000 1.014 166 S CA 0.988 59.177 58.200 -0.019 0.000 0.965 166 S CB -0.117 63.053 63.200 -0.051 0.000 0.785 166 S HN 0.291 nan 8.310 nan 0.000 0.495 167 G N 0.673 109.460 108.800 -0.021 0.000 2.175 167 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 167 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 167 G C -0.004 174.886 174.900 -0.016 0.000 0.982 167 G CA 0.030 45.120 45.100 -0.016 0.000 0.641 167 G HN 0.527 nan 8.290 nan 0.000 0.527 168 L N 2.110 123.316 121.223 -0.027 0.000 2.543 168 L HA 0.288 4.628 4.340 -0.000 0.000 0.285 168 L C 1.756 178.618 176.870 -0.013 0.000 1.236 168 L CA 0.545 55.373 54.840 -0.020 0.000 0.871 168 L CB 0.466 42.501 42.059 -0.040 0.000 1.121 168 L HN 0.584 nan 8.230 nan 0.000 0.501 169 S N 2.185 117.886 115.700 0.002 0.000 2.576 169 S HA 0.125 4.595 4.470 -0.000 0.000 0.272 169 S C 1.220 175.817 174.600 -0.004 0.000 1.352 169 S CA -0.204 57.998 58.200 0.004 0.000 1.021 169 S CB 1.303 64.513 63.200 0.017 0.000 0.887 169 S HN 0.716 nan 8.310 nan 0.000 0.542 170 A N 1.597 124.415 122.820 -0.003 0.000 1.917 170 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 170 A C 2.040 179.622 177.584 -0.003 0.000 1.182 170 A CA 2.107 54.141 52.037 -0.006 0.000 0.633 170 A CB -1.246 17.753 19.000 -0.002 0.000 0.819 170 A HN 0.921 nan 8.150 nan 0.000 0.448 171 E N -0.038 120.165 120.200 0.006 0.000 2.051 171 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 171 E C 2.286 178.894 176.600 0.013 0.000 0.991 171 E CA 1.380 57.786 56.400 0.012 0.000 0.799 171 E CB -0.539 29.172 29.700 0.018 0.000 0.748 171 E HN 0.588 nan 8.360 nan 0.000 0.449 172 A N 0.691 123.521 122.820 0.016 0.000 1.902 172 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 172 A C 2.233 179.813 177.584 -0.007 0.000 1.181 172 A CA 1.220 53.270 52.037 0.021 0.000 0.623 172 A CB -0.780 18.239 19.000 0.033 0.000 0.818 172 A HN 0.196 nan 8.150 nan 0.000 0.443 173 L N -0.721 120.484 121.223 -0.030 0.000 2.012 173 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 173 L C 3.116 179.957 176.870 -0.049 0.000 1.073 173 L CA 1.212 56.012 54.840 -0.065 0.000 0.748 173 L CB -0.584 41.431 42.059 -0.074 0.000 0.891 173 L HN 0.451 nan 8.230 nan 0.000 0.431 174 A N -0.095 122.712 122.820 -0.021 0.000 1.940 174 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 174 A C 2.374 179.960 177.584 0.004 0.000 1.176 174 A CA 1.529 53.562 52.037 -0.006 0.000 0.631 174 A CB -0.495 18.508 19.000 0.005 0.000 0.814 174 A HN 0.339 nan 8.150 nan 0.000 0.446 175 R N -0.596 119.909 120.500 0.009 0.000 2.148 175 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 175 R C 2.291 178.598 176.300 0.012 0.000 1.103 175 R CA 1.628 57.742 56.100 0.024 0.000 0.983 175 R CB -0.609 29.715 30.300 0.039 0.000 0.874 175 R HN 0.776 nan 8.270 nan 0.000 0.451 176 T N -1.150 113.398 114.554 -0.010 0.000 3.007 176 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 176 T C 1.777 176.486 174.700 0.015 0.000 1.107 176 T CA 0.398 62.486 62.100 -0.019 0.000 1.118 176 T CB -0.024 68.792 68.868 -0.086 0.000 0.889 176 T HN 0.015 nan 8.240 nan 0.000 0.506 177 R N 1.804 122.317 120.500 0.021 0.000 2.080 177 R HA -0.059 4.281 4.340 -0.000 0.000 0.236 177 R C 2.059 178.408 176.300 0.082 0.000 1.137 177 R CA 1.669 57.811 56.100 0.070 0.000 0.943 177 R CB -1.042 29.290 30.300 0.053 0.000 0.846 177 R HN 0.493 nan 8.270 nan 0.000 0.431 178 D N 0.506 120.924 120.400 0.030 0.000 2.104 178 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 178 D C 1.802 178.081 176.300 -0.035 0.000 0.994 178 D CA 1.762 55.783 54.000 0.035 0.000 0.830 178 D CB -0.279 40.582 40.800 0.103 0.000 0.959 178 D HN 0.224 nan 8.370 nan 0.000 0.452 179 A N 0.499 123.147 122.820 -0.288 0.000 1.898 179 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 179 A C 2.170 179.782 177.584 0.047 0.000 1.181 179 A CA 1.036 52.891 52.037 -0.303 0.000 0.620 179 A CB -1.049 17.629 19.000 -0.538 0.000 0.819 179 A HN 0.427 nan 8.150 nan 0.000 0.442 180 W N 0.690 121.941 121.300 -0.081 0.000 2.409 180 W HA -0.090 4.570 4.660 -0.000 0.000 0.299 180 W C 2.387 178.917 176.519 0.017 0.000 1.203 180 W CA 1.505 58.846 57.345 -0.007 0.000 1.298 180 W CB -0.224 29.235 29.460 -0.002 0.000 1.127 180 W HN 0.390 nan 8.180 nan 0.000 0.528 181 R N 0.842 121.472 120.500 0.217 0.000 2.073 181 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 181 R C 1.580 177.902 176.300 0.037 0.000 1.134 181 R CA 1.546 57.711 56.100 0.107 0.000 0.952 181 R CB -1.061 29.306 30.300 0.111 0.000 0.850 181 R HN 0.062 nan 8.270 nan 0.000 0.433 185 T N 1.175 115.683 114.554 -0.076 0.000 2.777 185 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 185 T C 1.259 175.916 174.700 -0.072 0.000 1.040 185 T CA 1.633 63.693 62.100 -0.067 0.000 1.141 185 T CB -0.032 68.806 68.868 -0.049 0.000 0.868 185 T HN 0.248 nan 8.240 nan 0.000 0.444 186 E N 0.263 120.452 120.200 -0.018 0.000 2.077 186 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 186 E C 2.292 178.913 176.600 0.034 0.000 0.989 186 E CA 0.864 57.296 56.400 0.053 0.000 0.800 186 E CB -0.262 29.593 29.700 0.257 0.000 0.746 186 E HN 0.184 nan 8.360 nan 0.000 0.452 187 V N 1.099 120.987 119.914 -0.045 0.000 2.358 187 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 187 V C 1.953 177.946 176.094 -0.167 0.000 1.047 187 V CA 1.505 63.694 62.300 -0.184 0.000 1.035 187 V CB -0.192 31.264 31.823 -0.612 0.000 0.658 187 V HN 0.244 nan 8.190 nan 0.000 0.452 188 I N 0.529 121.010 120.570 -0.148 0.000 2.252 188 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 188 I C 2.627 178.692 176.117 -0.086 0.000 1.102 188 I CA 1.500 62.736 61.300 -0.107 0.000 1.385 188 I CB -1.152 36.795 38.000 -0.088 0.000 1.064 188 I HN 0.425 nan 8.210 nan 0.000 0.414 189 G N 0.864 109.602 108.800 -0.103 0.000 2.446 189 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 189 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 189 G C 1.753 176.594 174.900 -0.099 0.000 1.168 189 G CA 0.886 45.907 45.100 -0.133 0.000 0.771 189 G HN 0.485 nan 8.290 nan 0.000 0.551 190 G N 0.324 109.100 108.800 -0.040 0.000 2.476 190 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 190 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 190 G C 1.821 176.736 174.900 0.025 0.000 1.164 190 G CA 1.206 46.339 45.100 0.054 0.000 0.768 190 G HN 0.511 nan 8.290 nan 0.000 0.560 191 Q N -0.211 119.583 119.800 -0.010 0.000 2.124 191 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 191 Q C 2.743 178.746 176.000 0.005 0.000 0.977 191 Q CA 0.794 56.594 55.803 -0.005 0.000 0.850 191 Q CB -0.257 28.464 28.738 -0.028 0.000 0.901 191 Q HN 0.470 nan 8.270 nan 0.000 0.429 192 L N 0.277 121.492 121.223 -0.013 0.000 2.046 192 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 192 L C 2.388 179.271 176.870 0.021 0.000 1.077 192 L CA 0.633 55.469 54.840 -0.006 0.000 0.747 192 L CB -0.423 41.613 42.059 -0.039 0.000 0.896 192 L HN 0.227 nan 8.230 nan 0.000 0.432 193 L N 0.016 121.240 121.223 0.001 0.000 2.083 193 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 193 L C 1.982 178.915 176.870 0.105 0.000 1.083 193 L CA 1.914 56.767 54.840 0.022 0.000 0.752 193 L CB -0.625 41.433 42.059 -0.002 0.000 0.899 193 L HN 0.214 nan 8.230 nan 0.000 0.433 194 D N -0.860 119.588 120.400 0.080 0.000 2.117 194 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 194 D C 2.177 178.527 176.300 0.083 0.000 0.982 194 D CA 1.091 55.139 54.000 0.080 0.000 0.828 194 D CB 0.040 40.875 40.800 0.057 0.000 0.967 194 D HN 0.253 nan 8.370 nan 0.000 0.464 195 I N 0.445 121.062 120.570 0.078 0.000 2.208 195 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 195 I C 2.181 178.366 176.117 0.113 0.000 1.097 195 I CA 1.134 62.479 61.300 0.075 0.000 1.363 195 I CB -1.386 36.650 38.000 0.060 0.000 1.051 195 I HN 0.215 nan 8.210 nan 0.000 0.413 196 Y N 1.634 121.943 120.300 0.015 0.000 2.114 196 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 196 Y C 2.514 178.439 175.900 0.042 0.000 1.143 196 Y CA 1.674 59.776 58.100 0.003 0.000 1.135 196 Y CB -0.388 38.002 38.460 -0.116 0.000 0.980 196 Y HN 0.017 nan 8.280 nan 0.000 0.499 197 L N 0.103 121.399 121.223 0.121 0.000 2.042 197 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 197 L C 2.348 179.207 176.870 -0.018 0.000 1.076 197 L CA 1.968 56.826 54.840 0.030 0.000 0.749 197 L CB -0.688 41.428 42.059 0.095 0.000 0.893 197 L HN 0.322 nan 8.230 nan 0.000 0.432 198 E N -0.037 120.167 120.200 0.007 0.000 2.106 198 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 198 E C 2.350 178.934 176.600 -0.027 0.000 0.984 198 E CA 1.475 57.871 56.400 -0.005 0.000 0.806 198 E CB 0.001 29.704 29.700 0.005 0.000 0.750 198 E HN 0.539 nan 8.360 nan 0.000 0.458 199 S N 0.051 115.740 115.700 -0.018 0.000 2.414 199 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 199 S C 1.424 175.927 174.600 -0.162 0.000 1.022 199 S CA 0.819 58.987 58.200 -0.054 0.000 0.958 199 S CB -0.232 62.969 63.200 0.003 0.000 0.797 199 S HN 0.270 nan 8.310 nan 0.000 0.493 200 H N 1.723 120.611 119.070 -0.303 0.000 2.529 200 H HA 0.646 5.202 4.556 -0.000 0.000 0.277 200 H C 1.148 176.360 175.328 -0.194 0.000 1.004 200 H CA -0.296 55.560 56.048 -0.319 0.000 1.167 200 H CB -0.262 29.129 29.762 -0.618 0.000 1.445 200 H HN 0.549 nan 8.280 nan 0.000 0.554 201 A N 1.275 124.061 122.820 -0.058 0.000 2.409 201 A HA -0.287 4.033 4.320 -0.000 0.000 0.290 201 A C 0.543 178.116 177.584 -0.018 0.000 1.440 201 A CA 0.657 52.672 52.037 -0.037 0.000 0.775 201 A CB -1.905 17.070 19.000 -0.042 0.000 1.069 201 A HN 0.597 nan 8.150 nan 0.000 0.389 202 N N 0.274 118.964 118.700 -0.015 0.000 2.514 202 N HA 0.209 4.949 4.740 -0.000 0.000 0.277 202 N C 0.534 176.059 175.510 0.025 0.000 1.126 202 N CA 0.205 53.262 53.050 0.011 0.000 0.978 202 N CB 0.606 39.102 38.487 0.015 0.000 1.106 202 N HN 0.571 nan 8.380 nan 0.000 0.461 203 E N 0.462 120.680 120.200 0.030 0.000 2.558 203 E HA 0.037 4.387 4.350 -0.000 0.000 0.205 203 E C -0.339 176.281 176.600 0.034 0.000 1.006 203 E CA -0.249 56.167 56.400 0.027 0.000 0.961 203 E CB 0.457 30.167 29.700 0.018 0.000 1.044 203 E HN 0.397 nan 8.360 nan 0.000 0.465 204 S N 0.685 116.412 115.700 0.046 0.000 2.510 204 S HA 0.041 4.511 4.470 -0.000 0.000 0.279 204 S C 1.421 176.047 174.600 0.043 0.000 1.284 204 S CA -0.455 57.773 58.200 0.046 0.000 1.059 204 S CB 0.965 64.200 63.200 0.058 0.000 0.901 204 S HN 0.048 nan 8.310 nan 0.000 0.491 205 V N 5.197 125.132 119.914 0.036 0.000 2.358 205 V HA -0.070 4.050 4.120 -0.000 0.000 0.246 205 V C 2.460 178.576 176.094 0.036 0.000 1.047 205 V CA 1.962 64.281 62.300 0.033 0.000 1.035 205 V CB -0.941 30.899 31.823 0.028 0.000 0.658 205 V HN 0.820 nan 8.190 nan 0.000 0.452 206 E N 0.251 120.474 120.200 0.038 0.000 2.085 206 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 206 E C 2.068 178.699 176.600 0.052 0.000 0.994 206 E CA 1.370 57.795 56.400 0.042 0.000 0.801 206 E CB -0.300 29.424 29.700 0.039 0.000 0.743 206 E HN 0.529 nan 8.360 nan 0.000 0.453 207 L N -0.696 120.561 121.223 0.055 0.000 2.109 207 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 207 L C 2.346 179.259 176.870 0.072 0.000 1.086 207 L CA 0.848 55.728 54.840 0.066 0.000 0.760 207 L CB -0.404 41.701 42.059 0.077 0.000 0.910 207 L HN 0.152 nan 8.230 nan 0.000 0.437 208 A N -0.007 122.849 122.820 0.060 0.000 1.902 208 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 208 A C 1.900 179.512 177.584 0.046 0.000 1.181 208 A CA 1.937 54.005 52.037 0.052 0.000 0.623 208 A CB -0.502 18.521 19.000 0.039 0.000 0.818 208 A HN 0.341 nan 8.150 nan 0.000 0.443 209 D N 0.048 120.471 120.400 0.040 0.000 2.123 209 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 209 D C 2.289 178.609 176.300 0.034 0.000 0.992 209 D CA 1.675 55.690 54.000 0.025 0.000 0.833 209 D CB -0.413 40.403 40.800 0.027 0.000 0.954 209 D HN 0.393 nan 8.370 nan 0.000 0.455 210 S N -0.013 115.737 115.700 0.084 0.000 2.368 210 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 210 S C 2.363 177.094 174.600 0.217 0.000 1.030 210 S CA 0.607 58.911 58.200 0.174 0.000 0.999 210 S CB -0.267 63.059 63.200 0.210 0.000 0.844 210 S HN 0.090 nan 8.310 nan 0.000 0.459 211 V N 2.832 122.833 119.914 0.146 0.000 2.287 211 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 211 V C 1.928 178.084 176.094 0.103 0.000 1.053 211 V CA 1.916 64.297 62.300 0.135 0.000 1.027 211 V CB -1.028 30.850 31.823 0.092 0.000 0.646 211 V HN 0.525 nan 8.190 nan 0.000 0.447 212 N N -0.276 118.453 118.700 0.048 0.000 2.104 212 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 212 N C 2.078 177.557 175.510 -0.052 0.000 1.024 212 N CA 1.295 54.350 53.050 0.008 0.000 0.853 212 N CB -0.245 38.230 38.487 -0.021 0.000 1.008 212 N HN 0.404 nan 8.380 nan 0.000 0.424 213 R N 0.144 120.560 120.500 -0.139 0.000 2.081 213 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 213 R C 1.124 177.183 176.300 -0.402 0.000 1.131 213 R CA 1.521 57.403 56.100 -0.362 0.000 0.960 213 R CB -0.042 29.930 30.300 -0.546 0.000 0.856 213 R HN 0.183 nan 8.270 nan 0.000 0.436 214 F N -0.248 119.721 119.950 0.032 0.000 2.419 214 F HA 0.212 4.739 4.527 -0.000 0.000 0.283 214 F C 2.288 178.116 175.800 0.047 0.000 1.044 214 F CA 0.544 58.565 58.000 0.036 0.000 1.376 214 F CB -0.345 38.663 39.000 0.014 0.000 1.131 214 F HN -0.126 nan 8.300 nan 0.000 0.585 215 K N -0.355 120.176 120.400 0.219 0.000 2.155 215 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 215 K C 1.236 177.963 176.600 0.212 0.000 1.052 215 K CA 1.806 58.177 56.287 0.141 0.000 0.948 215 K CB 0.005 32.564 32.500 0.099 0.000 0.728 215 K HN 0.231 nan 8.250 nan 0.000 0.448 216 T N -0.663 114.003 114.554 0.187 0.000 3.151 216 T HA 0.194 4.544 4.350 -0.000 0.000 0.239 216 T C 1.708 176.491 174.700 0.138 0.000 0.979 216 T CA 0.405 62.638 62.100 0.222 0.000 1.194 216 T CB 0.011 69.003 68.868 0.207 0.000 0.982 216 T HN 0.242 nan 8.240 nan 0.000 0.428 217 A N 1.696 124.534 122.820 0.029 0.000 1.873 217 A HA 0.317 4.637 4.320 -0.000 0.000 0.215 217 A C 2.548 180.107 177.584 -0.041 0.000 1.186 217 A CA 1.817 53.818 52.037 -0.060 0.000 0.616 217 A CB -1.167 17.724 19.000 -0.182 0.000 0.823 217 A HN 0.474 nan 8.150 nan 0.000 0.442 218 A N -1.351 121.468 122.820 -0.001 0.000 1.877 218 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 218 A C 2.199 179.856 177.584 0.121 0.000 1.186 218 A CA 1.848 53.921 52.037 0.060 0.000 0.620 218 A CB -0.853 18.223 19.000 0.127 0.000 0.822 218 A HN 0.769 nan 8.150 nan 0.000 0.443 219 Y N 0.957 121.266 120.300 0.014 0.000 2.263 219 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 219 Y C 2.369 178.268 175.900 -0.002 0.000 1.130 219 Y CA 2.110 60.216 58.100 0.010 0.000 1.179 219 Y CB -0.531 37.946 38.460 0.029 0.000 0.998 219 Y HN 0.281 nan 8.280 nan 0.000 0.532 220 T N 0.216 114.656 114.554 -0.189 0.000 3.039 220 T HA 0.183 4.532 4.350 -0.000 0.000 0.250 220 T C 1.677 176.221 174.700 -0.260 0.000 1.052 220 T CA 1.369 63.262 62.100 -0.345 0.000 1.125 220 T CB 0.325 69.051 68.868 -0.238 0.000 0.908 220 T HN 0.282 nan 8.240 nan 0.000 0.473 221 I N -0.147 120.265 120.570 -0.264 0.000 3.746 221 I HA 0.290 4.460 4.170 -0.000 0.000 0.262 221 I C 2.640 178.598 176.117 -0.265 0.000 1.153 221 I CA 0.345 61.374 61.300 -0.452 0.000 1.395 221 I CB -0.449 37.173 38.000 -0.629 0.000 1.589 221 I HN 0.065 nan 8.210 nan 0.000 0.441 222 A N 1.566 124.302 122.820 -0.140 0.000 1.855 222 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 222 A C 2.296 179.906 177.584 0.044 0.000 1.191 222 A CA 1.401 53.413 52.037 -0.042 0.000 0.613 222 A CB -0.407 18.580 19.000 -0.023 0.000 0.829 222 A HN 0.221 nan 8.150 nan 0.000 0.442 223 R N -0.507 120.032 120.500 0.065 0.000 2.092 223 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 223 R C -0.443 175.930 176.300 0.122 0.000 1.119 223 R CA 1.315 57.492 56.100 0.129 0.000 0.970 223 R CB -2.113 28.256 30.300 0.115 0.000 0.864 223 R HN 0.374 nan 8.270 nan 0.000 0.440 224 P HA -0.104 nan 4.420 nan 0.000 0.215 224 P C 1.514 178.909 177.300 0.158 0.000 1.153 224 P CA 1.063 64.236 63.100 0.122 0.000 0.853 224 P CB -0.077 31.686 31.700 0.104 0.000 0.788 225 L N -1.830 119.469 121.223 0.125 0.000 2.012 225 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 225 L C 2.638 179.608 176.870 0.167 0.000 1.073 225 L CA 1.710 56.627 54.840 0.127 0.000 0.748 225 L CB -1.052 41.042 42.059 0.058 0.000 0.891 225 L HN 0.141 nan 8.230 nan 0.000 0.431 226 H N -0.423 118.677 119.070 0.050 0.000 2.319 226 H HA -0.256 4.300 4.556 -0.000 0.000 0.299 226 H C 2.283 177.667 175.328 0.093 0.000 1.092 226 H CA 1.678 57.759 56.048 0.055 0.000 1.302 226 H CB 0.200 29.991 29.762 0.048 0.000 1.373 226 H HN 0.178 nan 8.280 nan 0.000 0.497 227 L N 0.684 121.996 121.223 0.149 0.000 1.989 227 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 227 L C 2.644 179.611 176.870 0.163 0.000 1.071 227 L CA 2.208 57.118 54.840 0.116 0.000 0.749 227 L CB -1.123 41.054 42.059 0.196 0.000 0.890 227 L HN 0.380 nan 8.230 nan 0.000 0.431 228 G N -1.170 107.747 108.800 0.196 0.000 2.440 228 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 228 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 228 G C 1.595 176.637 174.900 0.236 0.000 1.154 228 G CA 0.923 46.170 45.100 0.244 0.000 0.767 228 G HN 0.682 nan 8.290 nan 0.000 0.552 229 A N 0.626 123.540 122.820 0.157 0.000 1.933 229 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 229 A C 2.698 180.348 177.584 0.110 0.000 1.175 229 A CA 2.224 54.316 52.037 0.091 0.000 0.628 229 A CB -0.571 18.466 19.000 0.062 0.000 0.814 229 A HN 0.309 nan 8.150 nan 0.000 0.444 230 S N -0.219 115.576 115.700 0.159 0.000 2.382 230 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 230 S C 1.763 176.431 174.600 0.114 0.000 1.027 230 S CA 1.367 59.643 58.200 0.126 0.000 0.991 230 S CB -0.476 62.778 63.200 0.090 0.000 0.823 230 S HN 0.552 nan 8.310 nan 0.000 0.469 231 I N 1.559 122.223 120.570 0.157 0.000 2.264 231 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 231 I C 2.407 178.673 176.117 0.249 0.000 1.111 231 I CA 1.206 62.623 61.300 0.195 0.000 1.382 231 I CB -0.315 37.820 38.000 0.226 0.000 1.060 231 I HN 0.265 nan 8.210 nan 0.000 0.418 232 A N 0.167 123.122 122.820 0.226 0.000 2.208 232 A HA 0.284 4.604 4.320 -0.000 0.000 0.209 232 A C 1.774 179.338 177.584 -0.033 0.000 1.161 232 A CA 0.765 52.800 52.037 -0.003 0.000 0.782 232 A CB -0.572 18.175 19.000 -0.421 0.000 0.816 232 A HN 0.583 nan 8.150 nan 0.000 0.477 233 G N -1.228 107.585 108.800 0.020 0.000 2.149 233 G HA2 0.004 3.963 3.960 -0.000 0.000 0.235 233 G HA3 0.004 3.963 3.960 -0.000 0.000 0.235 233 G C 0.651 175.542 174.900 -0.015 0.000 1.018 233 G CA 0.218 45.324 45.100 0.009 0.000 0.728 233 G HN 1.377 nan 8.290 nan 0.000 0.508 234 G N 0.370 109.159 108.800 -0.019 0.000 2.484 234 G HA2 0.554 4.514 3.960 -0.000 0.000 0.235 234 G HA3 0.554 4.514 3.960 -0.000 0.000 0.235 234 G C 0.864 175.754 174.900 -0.017 0.000 1.282 234 G CA 0.979 46.057 45.100 -0.037 0.000 0.857 234 G HN 1.774 nan 8.290 nan 0.000 0.571 235 S N 2.422 118.103 115.700 -0.032 0.000 2.589 235 S HA 0.238 4.708 4.470 -0.000 0.000 0.265 235 S C -1.447 173.140 174.600 -0.022 0.000 1.342 235 S CA -0.816 57.370 58.200 -0.023 0.000 1.005 235 S CB 1.598 64.780 63.200 -0.030 0.000 0.909 235 S HN 0.287 nan 8.310 nan 0.000 0.555 236 P HA -0.051 nan 4.420 nan 0.000 0.218 236 P C 1.214 178.495 177.300 -0.033 0.000 1.149 236 P CA 1.045 64.129 63.100 -0.026 0.000 0.817 236 P CB 0.006 31.697 31.700 -0.015 0.000 0.785 237 Q N -0.880 118.906 119.800 -0.023 0.000 2.079 237 Q HA -0.104 4.235 4.340 -0.000 0.000 0.200 237 Q C 2.077 178.065 176.000 -0.019 0.000 0.974 237 Q CA 1.066 56.860 55.803 -0.014 0.000 0.840 237 Q CB -1.391 27.340 28.738 -0.011 0.000 0.898 237 Q HN 0.202 nan 8.270 nan 0.000 0.430 238 L N -0.084 121.118 121.223 -0.035 0.000 2.027 238 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 238 L C 1.892 178.730 176.870 -0.053 0.000 1.074 238 L CA 1.483 56.295 54.840 -0.046 0.000 0.745 238 L CB -0.311 41.711 42.059 -0.063 0.000 0.898 238 L HN 0.218 nan 8.230 nan 0.000 0.433 239 I N -0.149 120.381 120.570 -0.066 0.000 2.264 239 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 239 I C 2.126 178.154 176.117 -0.147 0.000 1.111 239 I CA 1.770 63.001 61.300 -0.114 0.000 1.382 239 I CB -0.452 37.458 38.000 -0.151 0.000 1.060 239 I HN 0.405 nan 8.210 nan 0.000 0.418 240 D N 0.716 121.053 120.400 -0.105 0.000 2.097 240 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 240 D C 2.204 178.501 176.300 -0.006 0.000 0.989 240 D CA 1.514 55.459 54.000 -0.092 0.000 0.827 240 D CB 0.066 40.858 40.800 -0.013 0.000 0.966 240 D HN 0.313 nan 8.370 nan 0.000 0.456 241 A N 0.034 122.882 122.820 0.046 0.000 1.902 241 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 241 A C 2.334 179.959 177.584 0.067 0.000 1.181 241 A CA 1.079 53.176 52.037 0.101 0.000 0.623 241 A CB -0.842 18.203 19.000 0.076 0.000 0.818 241 A HN 0.340 nan 8.150 nan 0.000 0.443 242 L N -0.839 120.380 121.223 -0.006 0.000 2.046 242 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 242 L C 2.553 179.436 176.870 0.020 0.000 1.077 242 L CA 1.000 55.833 54.840 -0.012 0.000 0.747 242 L CB -0.561 41.468 42.059 -0.050 0.000 0.896 242 L HN 0.361 nan 8.230 nan 0.000 0.432 243 L N -1.267 119.906 121.223 -0.083 0.000 2.093 243 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 243 L C 2.777 179.553 176.870 -0.157 0.000 1.085 243 L CA 0.858 55.611 54.840 -0.144 0.000 0.755 243 L CB -0.651 41.244 42.059 -0.273 0.000 0.904 243 L HN 0.347 nan 8.230 nan 0.000 0.435 244 H N -1.474 117.481 119.070 -0.191 0.000 2.326 244 H HA -0.212 4.344 4.556 -0.000 0.000 0.301 244 H C 2.058 177.265 175.328 -0.201 0.000 1.081 244 H CA 1.956 57.766 56.048 -0.397 0.000 1.334 244 H CB -0.375 28.760 29.762 -1.046 0.000 1.385 244 H HN 0.346 nan 8.280 nan 0.000 0.504 245 Y N 1.298 121.568 120.300 -0.050 0.000 2.114 245 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 245 Y C 2.668 178.553 175.900 -0.026 0.000 1.165 245 Y CA 1.918 60.037 58.100 0.032 0.000 1.148 245 Y CB -0.605 37.880 38.460 0.041 0.000 0.972 245 Y HN 0.140 nan 8.280 nan 0.000 0.504 246 G N -0.662 108.208 108.800 0.116 0.000 2.408 246 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 246 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 246 G C 1.672 176.500 174.900 -0.121 0.000 1.150 246 G CA 0.997 46.049 45.100 -0.080 0.000 0.776 246 G HN 0.617 nan 8.290 nan 0.000 0.542 247 H N 1.290 120.276 119.070 -0.141 0.000 2.293 247 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 247 H C 1.906 177.165 175.328 -0.115 0.000 1.082 247 H CA 1.844 57.812 56.048 -0.133 0.000 1.308 247 H CB -0.133 29.553 29.762 -0.126 0.000 1.375 247 H HN 0.207 nan 8.280 nan 0.000 0.495 248 D N 0.945 121.355 120.400 0.016 0.000 2.084 248 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 248 D C 2.496 178.705 176.300 -0.152 0.000 0.985 248 D CA 0.802 54.783 54.000 -0.031 0.000 0.826 248 D CB -0.133 40.723 40.800 0.093 0.000 0.978 248 D HN 0.338 nan 8.370 nan 0.000 0.456 249 I N 0.968 121.374 120.570 -0.275 0.000 2.315 249 I HA -0.084 4.085 4.170 -0.000 0.000 0.248 249 I C 2.489 178.508 176.117 -0.162 0.000 1.117 249 I CA 1.012 62.134 61.300 -0.297 0.000 1.404 249 I CB -1.645 35.966 38.000 -0.647 0.000 1.071 249 I HN -0.019 nan 8.210 nan 0.000 0.419 250 G N 1.135 109.817 108.800 -0.198 0.000 2.418 250 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 250 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 250 G C 1.850 176.747 174.900 -0.005 0.000 1.158 250 G CA 0.439 45.482 45.100 -0.095 0.000 0.771 250 G HN 0.337 nan 8.290 nan 0.000 0.545 251 I N 1.371 121.862 120.570 -0.130 0.000 2.179 251 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 251 I C 3.298 179.395 176.117 -0.033 0.000 1.088 251 I CA 0.984 62.216 61.300 -0.115 0.000 1.357 251 I CB -0.213 37.650 38.000 -0.228 0.000 1.051 251 I HN 0.232 nan 8.210 nan 0.000 0.409 252 A N 0.681 123.484 122.820 -0.027 0.000 1.908 252 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 252 A C 2.256 179.874 177.584 0.057 0.000 1.181 252 A CA 1.674 53.715 52.037 0.007 0.000 0.627 252 A CB -1.058 17.942 19.000 0.000 0.000 0.818 252 A HN 0.498 nan 8.150 nan 0.000 0.445 253 F N 0.583 120.503 119.950 -0.051 0.000 2.102 253 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 253 F C 2.348 178.145 175.800 -0.004 0.000 1.105 253 F CA 2.359 60.349 58.000 -0.017 0.000 1.239 253 F CB -0.377 38.616 39.000 -0.012 0.000 0.991 253 F HN 0.308 nan 8.300 nan 0.000 0.474 254 Q N 0.859 120.624 119.800 -0.059 0.000 2.084 254 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 254 Q C 2.107 178.016 176.000 -0.152 0.000 0.978 254 Q CA 2.106 57.812 55.803 -0.163 0.000 0.844 254 Q CB -0.622 28.111 28.738 -0.007 0.000 0.898 254 Q HN 0.624 nan 8.270 nan 0.000 0.426 255 L N -0.077 121.098 121.223 -0.081 0.000 2.042 255 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 255 L C 2.546 179.376 176.870 -0.066 0.000 1.076 255 L CA 1.511 56.320 54.840 -0.053 0.000 0.749 255 L CB -0.486 41.558 42.059 -0.024 0.000 0.893 255 L HN 0.190 nan 8.230 nan 0.000 0.432 256 R N 0.682 121.125 120.500 -0.095 0.000 2.081 256 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 256 R C 1.770 177.988 176.300 -0.137 0.000 1.131 256 R CA 1.803 57.850 56.100 -0.090 0.000 0.960 256 R CB -0.634 29.620 30.300 -0.076 0.000 0.856 256 R HN 0.248 nan 8.270 nan 0.000 0.436 257 D N 0.349 120.581 120.400 -0.279 0.000 2.144 257 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 257 D C 1.248 177.468 176.300 -0.134 0.000 0.984 257 D CA 1.408 55.244 54.000 -0.272 0.000 0.834 257 D CB -0.292 40.232 40.800 -0.459 0.000 0.955 257 D HN 0.290 nan 8.370 nan 0.000 0.465 258 D N 0.001 120.340 120.400 -0.103 0.000 2.117 258 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 258 D C 2.338 178.629 176.300 -0.014 0.000 0.987 258 D CA 0.446 54.415 54.000 -0.051 0.000 0.829 258 D CB -0.296 40.486 40.800 -0.030 0.000 0.961 258 D HN 0.257 nan 8.370 nan 0.000 0.460 259 L N 0.229 121.471 121.223 0.031 0.000 2.056 259 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 259 L C 2.583 179.536 176.870 0.138 0.000 1.078 259 L CA 0.629 55.561 54.840 0.154 0.000 0.749 259 L CB -0.408 41.747 42.059 0.159 0.000 0.901 259 L HN 0.026 nan 8.230 nan 0.000 0.433 260 L N -0.245 121.007 121.223 0.048 0.000 2.083 260 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 260 L C 2.544 179.410 176.870 -0.006 0.000 1.083 260 L CA 1.256 56.115 54.840 0.032 0.000 0.752 260 L CB -0.971 41.085 42.059 -0.005 0.000 0.899 260 L HN 0.323 nan 8.230 nan 0.000 0.433 261 G N -1.217 107.558 108.800 -0.041 0.000 2.559 261 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.216 261 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.216 261 G C 1.385 176.214 174.900 -0.118 0.000 1.126 261 G CA 0.686 45.748 45.100 -0.064 0.000 0.778 261 G HN 0.234 nan 8.290 nan 0.000 0.543 262 V N -1.061 118.737 119.914 -0.193 0.000 2.911 262 V HA 0.279 4.399 4.120 -0.000 0.000 0.237 262 V C 1.574 177.395 176.094 -0.456 0.000 1.156 262 V CA 0.569 62.611 62.300 -0.429 0.000 1.180 262 V CB -0.188 31.207 31.823 -0.713 0.000 0.932 262 V HN 0.242 nan 8.190 nan 0.000 0.483 263 F N 0.922 120.865 119.950 -0.012 0.000 2.678 263 F HA 0.529 5.056 4.527 -0.000 0.000 0.305 263 F C 1.355 177.149 175.800 -0.009 0.000 1.090 263 F CA -0.156 57.838 58.000 -0.010 0.000 1.272 263 F CB -0.185 38.809 39.000 -0.010 0.000 1.060 263 F HN 0.150 nan 8.300 nan 0.000 0.576 264 G N -0.039 108.832 108.800 0.118 0.000 2.425 264 G HA2 0.135 4.095 3.960 -0.000 0.000 0.302 264 G HA3 0.135 4.095 3.960 -0.000 0.000 0.302 264 G C -0.933 173.996 174.900 0.047 0.000 1.159 264 G CA -0.426 44.721 45.100 0.078 0.000 0.865 264 G HN 0.005 nan 8.290 nan 0.000 0.515 265 D N 1.769 122.195 120.400 0.043 0.000 2.414 265 D HA 0.072 4.712 4.640 -0.000 0.000 0.242 265 D C -1.048 175.265 176.300 0.022 0.000 1.129 265 D CA -1.401 52.618 54.000 0.030 0.000 0.885 265 D CB 2.061 42.879 40.800 0.029 0.000 1.198 265 D HN 0.008 nan 8.370 nan 0.000 0.437 266 P HA -0.157 nan 4.420 nan 0.000 0.217 266 P C 0.982 178.292 177.300 0.018 0.000 1.148 266 P CA 1.046 64.155 63.100 0.015 0.000 0.828 266 P CB 0.021 31.729 31.700 0.013 0.000 0.783 267 A N -0.293 122.538 122.820 0.018 0.000 2.024 267 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 267 A C 2.142 179.739 177.584 0.021 0.000 1.164 267 A CA 1.477 53.526 52.037 0.019 0.000 0.643 267 A CB -1.113 17.898 19.000 0.018 0.000 0.806 267 A HN 0.095 nan 8.150 nan 0.000 0.451 268 I N -0.555 120.029 120.570 0.023 0.000 2.628 268 I HA -0.077 4.093 4.170 -0.000 0.000 0.255 268 I C 2.582 178.714 176.117 0.025 0.000 1.119 268 I CA 2.009 63.324 61.300 0.026 0.000 1.448 268 I CB -1.603 36.414 38.000 0.028 0.000 1.133 268 I HN 0.520 nan 8.210 nan 0.000 0.438 269 T N -1.881 112.685 114.554 0.021 0.000 3.051 269 T HA 0.180 4.530 4.350 -0.000 0.000 0.255 269 T C 1.669 176.382 174.700 0.021 0.000 1.085 269 T CA 0.755 62.866 62.100 0.018 0.000 1.109 269 T CB 0.100 68.973 68.868 0.009 0.000 0.921 269 T HN 0.440 nan 8.240 nan 0.000 0.488 270 G N 1.466 110.278 108.800 0.021 0.000 2.168 270 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 270 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 270 G C -0.070 174.844 174.900 0.023 0.000 0.997 270 G CA 0.650 45.764 45.100 0.023 0.000 0.708 270 G HN 0.720 nan 8.290 nan 0.000 0.520 271 K N -0.252 120.159 120.400 0.018 0.000 2.400 271 K HA 0.546 4.866 4.320 -0.000 0.000 0.246 271 K C -2.743 173.862 176.600 0.008 0.000 0.995 271 K CA -2.360 53.935 56.287 0.015 0.000 0.840 271 K CB 2.024 34.531 32.500 0.012 0.000 1.293 271 K HN -0.100 nan 8.250 nan 0.000 0.445 272 P HA -0.036 nan 4.420 nan 0.000 0.267 272 P C -1.036 176.259 177.300 -0.008 0.000 1.200 272 P CA -0.096 63.004 63.100 0.000 0.000 0.772 272 P CB 0.426 32.125 31.700 -0.001 0.000 0.855 273 A N 2.773 125.588 122.820 -0.009 0.000 2.567 273 A HA 0.363 4.683 4.320 -0.000 0.000 0.240 273 A C 1.528 179.089 177.584 -0.039 0.000 1.053 273 A CA 0.758 52.784 52.037 -0.018 0.000 0.755 273 A CB -1.501 17.493 19.000 -0.009 0.000 0.978 273 A HN 0.921 nan 8.150 nan 0.000 0.507 274 G N 2.503 111.263 108.800 -0.066 0.000 2.153 274 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 274 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 274 G C 0.528 175.385 174.900 -0.071 0.000 0.994 274 G CA 1.136 46.178 45.100 -0.097 0.000 0.698 274 G HN 1.033 nan 8.290 nan 0.000 0.521 275 D N 0.139 120.510 120.400 -0.048 0.000 2.191 275 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 275 D C 1.837 178.115 176.300 -0.037 0.000 1.003 275 D CA 1.771 55.752 54.000 -0.032 0.000 0.867 275 D CB -0.026 40.763 40.800 -0.019 0.000 0.926 275 D HN 0.414 nan 8.370 nan 0.000 0.450 276 D N -0.721 119.648 120.400 -0.052 0.000 2.218 276 D HA -0.103 4.537 4.640 -0.000 0.000 0.204 276 D C 1.944 178.212 176.300 -0.054 0.000 0.976 276 D CA 0.329 54.299 54.000 -0.051 0.000 0.853 276 D CB 0.006 40.768 40.800 -0.064 0.000 0.939 276 D HN 0.313 nan 8.370 nan 0.000 0.481 277 I N 0.380 120.909 120.570 -0.069 0.000 2.193 277 I HA -0.133 4.037 4.170 -0.000 0.000 0.240 277 I C 2.425 178.519 176.117 -0.038 0.000 1.084 277 I CA 0.784 62.048 61.300 -0.060 0.000 1.365 277 I CB -0.967 36.989 38.000 -0.073 0.000 1.064 277 I HN 0.030 nan 8.210 nan 0.000 0.410 278 R N 0.928 121.408 120.500 -0.035 0.000 2.117 278 R HA -0.235 4.105 4.340 -0.000 0.000 0.243 278 R C 1.947 178.236 176.300 -0.019 0.000 1.143 278 R CA 1.886 57.972 56.100 -0.023 0.000 0.968 278 R CB -0.065 30.224 30.300 -0.020 0.000 0.863 278 R HN 0.330 nan 8.270 nan 0.000 0.444 279 E N -1.210 118.978 120.200 -0.019 0.000 2.442 279 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 279 E C 0.452 177.044 176.600 -0.015 0.000 1.030 279 E CA 0.641 57.033 56.400 -0.014 0.000 0.869 279 E CB 0.340 30.034 29.700 -0.010 0.000 0.857 279 E HN 0.553 nan 8.360 nan 0.000 0.505 280 G N 1.966 110.755 108.800 -0.019 0.000 2.221 280 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 280 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 280 G C -0.188 174.704 174.900 -0.013 0.000 1.041 280 G CA 0.289 45.379 45.100 -0.018 0.000 0.807 280 G HN 0.072 nan 8.290 nan 0.000 0.502 281 K N -0.010 120.381 120.400 -0.014 0.000 2.448 281 K HA 0.109 4.429 4.320 -0.000 0.000 0.278 281 K C 0.762 177.359 176.600 -0.004 0.000 1.009 281 K CA -0.062 56.221 56.287 -0.007 0.000 0.995 281 K CB 0.449 32.942 32.500 -0.011 0.000 0.917 281 K HN 0.181 nan 8.250 nan 0.000 0.481 282 R N 2.801 123.305 120.500 0.007 0.000 3.235 282 R HA 0.065 4.405 4.340 -0.000 0.000 0.232 282 R C 0.269 176.579 176.300 0.017 0.000 1.475 282 R CA -0.113 55.994 56.100 0.013 0.000 1.405 282 R CB -0.437 29.876 30.300 0.022 0.000 1.266 282 R HN 0.673 nan 8.270 nan 0.000 0.650 283 T N -3.424 111.135 114.554 0.009 0.000 2.847 283 T HA 0.165 4.514 4.350 -0.000 0.000 0.279 283 T C 1.716 176.425 174.700 0.016 0.000 0.984 283 T CA -0.832 61.273 62.100 0.009 0.000 0.988 283 T CB 1.468 70.334 68.868 -0.002 0.000 1.040 283 T HN 0.021 nan 8.240 nan 0.000 0.528 284 V N 1.337 121.260 119.914 0.016 0.000 2.343 284 V HA -0.110 4.009 4.120 -0.000 0.000 0.247 284 V C 2.509 178.618 176.094 0.024 0.000 1.051 284 V CA 1.794 64.106 62.300 0.020 0.000 1.036 284 V CB -1.093 30.739 31.823 0.015 0.000 0.654 284 V HN 0.830 nan 8.190 nan 0.000 0.451 285 L N -0.090 121.149 121.223 0.027 0.000 1.990 285 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 285 L C 2.245 179.138 176.870 0.037 0.000 1.072 285 L CA 2.243 57.109 54.840 0.044 0.000 0.755 285 L CB -0.773 41.319 42.059 0.055 0.000 0.889 285 L HN 0.305 nan 8.230 nan 0.000 0.432 286 L N -0.232 121.003 121.223 0.020 0.000 2.046 286 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 286 L C 2.487 179.368 176.870 0.019 0.000 1.077 286 L CA 2.096 56.945 54.840 0.015 0.000 0.747 286 L CB -1.140 40.920 42.059 0.002 0.000 0.896 286 L HN 0.329 nan 8.230 nan 0.000 0.432 287 A N -0.539 122.293 122.820 0.021 0.000 1.877 287 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 287 A C 2.254 179.852 177.584 0.023 0.000 1.186 287 A CA 1.984 54.034 52.037 0.022 0.000 0.620 287 A CB -0.907 18.108 19.000 0.025 0.000 0.822 287 A HN 0.494 nan 8.150 nan 0.000 0.443 288 L N -0.795 120.444 121.223 0.027 0.000 2.083 288 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 288 L C 3.067 179.955 176.870 0.031 0.000 1.083 288 L CA 0.950 55.807 54.840 0.028 0.000 0.752 288 L CB -0.534 41.543 42.059 0.030 0.000 0.899 288 L HN 0.439 nan 8.230 nan 0.000 0.433 289 A N 0.097 122.939 122.820 0.037 0.000 1.933 289 A HA -0.150 4.169 4.320 -0.000 0.000 0.218 289 A C 2.247 179.848 177.584 0.028 0.000 1.175 289 A CA 1.439 53.501 52.037 0.042 0.000 0.628 289 A CB -0.565 18.468 19.000 0.053 0.000 0.814 289 A HN 0.363 nan 8.150 nan 0.000 0.444 290 L N -1.448 119.787 121.223 0.020 0.000 2.095 290 L HA -0.168 4.171 4.340 -0.000 0.000 0.204 290 L C 2.812 179.688 176.870 0.009 0.000 1.080 290 L CA 1.474 56.320 54.840 0.010 0.000 0.759 290 L CB -0.541 41.522 42.059 0.006 0.000 0.914 290 L HN 0.511 nan 8.230 nan 0.000 0.439 291 Q N 0.317 120.126 119.800 0.014 0.000 2.096 291 Q HA -0.269 4.071 4.340 -0.000 0.000 0.208 291 Q C 2.364 178.372 176.000 0.013 0.000 0.993 291 Q CA 2.069 57.880 55.803 0.014 0.000 0.862 291 Q CB 0.061 28.809 28.738 0.017 0.000 0.915 291 Q HN 0.366 nan 8.270 nan 0.000 0.416 292 R N -0.733 119.777 120.500 0.016 0.000 2.073 292 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 292 R C 2.310 178.618 176.300 0.013 0.000 1.120 292 R CA 0.992 57.102 56.100 0.017 0.000 0.967 292 R CB -0.302 30.012 30.300 0.023 0.000 0.862 292 R HN 0.267 nan 8.270 nan 0.000 0.436 293 A N 1.434 124.261 122.820 0.012 0.000 1.933 293 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 293 A C 1.454 179.034 177.584 -0.007 0.000 1.175 293 A CA 1.632 53.671 52.037 0.003 0.000 0.628 293 A CB -0.361 18.635 19.000 -0.006 0.000 0.814 293 A HN 0.140 nan 8.150 nan 0.000 0.444 294 D N -0.065 120.332 120.400 -0.005 0.000 2.190 294 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 294 D C 1.759 178.057 176.300 -0.003 0.000 0.992 294 D CA 1.101 55.097 54.000 -0.007 0.000 0.854 294 D CB -0.044 40.754 40.800 -0.003 0.000 0.936 294 D HN 0.391 nan 8.370 nan 0.000 0.462 295 K N -0.059 120.342 120.400 0.001 0.000 2.314 295 K HA 0.066 4.386 4.320 -0.000 0.000 0.198 295 K C 1.855 178.458 176.600 0.004 0.000 1.045 295 K CA 0.395 56.684 56.287 0.003 0.000 0.988 295 K CB 0.325 32.829 32.500 0.006 0.000 0.783 295 K HN 0.275 nan 8.250 nan 0.000 0.484 296 Q N -0.519 119.283 119.800 0.004 0.000 2.442 296 Q HA 0.086 4.426 4.340 -0.000 0.000 0.228 296 Q C 0.266 176.268 176.000 0.004 0.000 0.902 296 Q CA 0.182 55.989 55.803 0.007 0.000 0.933 296 Q CB 1.002 29.748 28.738 0.015 0.000 1.071 296 Q HN -0.034 nan 8.270 nan 0.000 0.562 297 S N 0.005 115.702 115.700 -0.005 0.000 2.446 297 S HA 0.252 4.722 4.470 -0.000 0.000 0.230 297 S C -2.507 172.071 174.600 -0.037 0.000 1.051 297 S CA -1.216 56.974 58.200 -0.016 0.000 1.113 297 S CB 0.757 63.951 63.200 -0.010 0.000 1.184 297 S HN -0.155 nan 8.310 nan 0.000 0.435 298 P HA -0.155 nan 4.420 nan 0.000 0.216 298 P C 1.342 178.607 177.300 -0.059 0.000 1.153 298 P CA 1.095 64.173 63.100 -0.037 0.000 0.858 298 P CB 0.223 31.909 31.700 -0.024 0.000 0.789 299 E N -0.558 119.605 120.200 -0.062 0.000 2.038 299 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 299 E C 2.000 178.493 176.600 -0.177 0.000 1.000 299 E CA 1.391 57.740 56.400 -0.084 0.000 0.803 299 E CB -0.549 29.120 29.700 -0.053 0.000 0.750 299 E HN 0.075 nan 8.360 nan 0.000 0.448 300 A N 1.106 123.787 122.820 -0.231 0.000 1.877 300 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 300 A C 2.398 179.811 177.584 -0.286 0.000 1.186 300 A CA 2.012 53.775 52.037 -0.457 0.000 0.620 300 A CB -0.887 17.948 19.000 -0.274 0.000 0.822 300 A HN 0.419 nan 8.150 nan 0.000 0.443 301 A N -1.074 121.661 122.820 -0.141 0.000 1.908 301 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 301 A C 2.313 179.848 177.584 -0.082 0.000 1.181 301 A CA 2.384 54.371 52.037 -0.083 0.000 0.627 301 A CB -1.320 17.651 19.000 -0.048 0.000 0.818 301 A HN 0.445 nan 8.150 nan 0.000 0.445 302 T N 0.294 114.795 114.554 -0.088 0.000 2.708 302 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 302 T C 2.253 176.910 174.700 -0.072 0.000 1.037 302 T CA 1.706 63.766 62.100 -0.068 0.000 1.146 302 T CB -0.516 68.317 68.868 -0.058 0.000 0.865 302 T HN 0.617 nan 8.240 nan 0.000 0.435 303 A N 1.106 123.856 122.820 -0.116 0.000 1.908 303 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 303 A C 2.286 179.843 177.584 -0.044 0.000 1.181 303 A CA 1.397 53.380 52.037 -0.091 0.000 0.627 303 A CB -0.838 18.061 19.000 -0.168 0.000 0.818 303 A HN 0.542 nan 8.150 nan 0.000 0.445 304 I N -1.161 119.370 120.570 -0.065 0.000 2.142 304 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 304 I C 2.789 178.896 176.117 -0.016 0.000 1.078 304 I CA 1.548 62.840 61.300 -0.014 0.000 1.343 304 I CB -0.407 37.588 38.000 -0.009 0.000 1.046 304 I HN 0.270 nan 8.210 nan 0.000 0.405 305 R N 0.664 121.148 120.500 -0.026 0.000 2.091 305 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 305 R C 2.390 178.678 176.300 -0.020 0.000 1.136 305 R CA 1.711 57.798 56.100 -0.022 0.000 0.959 305 R CB -0.456 29.829 30.300 -0.025 0.000 0.856 305 R HN 0.412 nan 8.270 nan 0.000 0.437 306 A N -0.151 122.656 122.820 -0.021 0.000 2.014 306 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 306 A C 2.167 179.744 177.584 -0.011 0.000 1.163 306 A CA 1.575 53.602 52.037 -0.017 0.000 0.652 306 A CB -0.437 18.554 19.000 -0.016 0.000 0.808 306 A HN 0.485 nan 8.150 nan 0.000 0.449 307 G N -0.390 108.406 108.800 -0.006 0.000 2.510 307 G HA2 0.264 4.224 3.960 -0.000 0.000 0.212 307 G HA3 0.264 4.224 3.960 -0.000 0.000 0.212 307 G C 0.762 175.657 174.900 -0.007 0.000 1.151 307 G CA 0.655 45.754 45.100 -0.000 0.000 0.817 307 G HN 0.858 nan 8.290 nan 0.000 0.534 308 V N -0.719 119.189 119.914 -0.010 0.000 2.529 308 V HA 0.555 4.675 4.120 -0.000 0.000 0.292 308 V C 1.352 177.436 176.094 -0.018 0.000 1.028 308 V CA 0.031 62.322 62.300 -0.016 0.000 1.074 308 V CB 0.268 32.081 31.823 -0.017 0.000 0.958 308 V HN 1.237 nan 8.190 nan 0.000 0.481 309 G N 3.558 112.346 108.800 -0.019 0.000 2.162 309 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 309 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 309 G C 0.580 175.469 174.900 -0.017 0.000 0.976 309 G CA 0.797 45.886 45.100 -0.019 0.000 0.655 309 G HN 0.853 nan 8.290 nan 0.000 0.533 310 K N -0.977 119.413 120.400 -0.015 0.000 2.504 310 K HA 0.355 4.675 4.320 -0.000 0.000 0.203 310 K C 1.271 177.865 176.600 -0.010 0.000 1.350 310 K CA 0.561 56.840 56.287 -0.013 0.000 0.953 310 K CB 0.955 33.447 32.500 -0.014 0.000 1.243 310 K HN 0.637 nan 8.250 nan 0.000 0.534 311 V N -0.842 119.066 119.914 -0.009 0.000 3.083 311 V HA 0.301 4.421 4.120 -0.000 0.000 0.306 311 V C 0.545 176.634 176.094 -0.009 0.000 1.077 311 V CA -0.085 62.211 62.300 -0.007 0.000 1.073 311 V CB 1.597 33.417 31.823 -0.004 0.000 1.081 311 V HN 0.045 nan 8.190 nan 0.000 0.474 312 T N 0.425 114.975 114.554 -0.007 0.000 3.177 312 T HA 0.178 4.528 4.350 -0.000 0.000 0.262 312 T C 0.894 175.590 174.700 -0.007 0.000 0.959 312 T CA 0.676 62.772 62.100 -0.007 0.000 0.996 312 T CB -0.034 68.831 68.868 -0.005 0.000 1.185 312 T HN 1.180 nan 8.240 nan 0.000 0.486 313 S N 2.414 118.111 115.700 -0.005 0.000 2.562 313 S HA 0.200 4.669 4.470 -0.000 0.000 0.281 313 S C -1.889 172.706 174.600 -0.007 0.000 1.333 313 S CA -0.883 57.315 58.200 -0.005 0.000 1.052 313 S CB 1.105 64.303 63.200 -0.003 0.000 0.884 313 S HN -0.007 nan 8.310 nan 0.000 0.506 314 P HA -0.127 nan 4.420 nan 0.000 0.216 314 P C 1.100 178.394 177.300 -0.010 0.000 1.153 314 P CA 1.435 64.529 63.100 -0.009 0.000 0.858 314 P CB 0.003 31.700 31.700 -0.005 0.000 0.789 315 E N -0.418 119.777 120.200 -0.007 0.000 2.038 315 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 315 E C 1.792 178.387 176.600 -0.009 0.000 1.000 315 E CA 1.494 57.890 56.400 -0.008 0.000 0.803 315 E CB -1.121 28.576 29.700 -0.005 0.000 0.750 315 E HN 0.276 nan 8.360 nan 0.000 0.448 316 D N 0.067 120.464 120.400 -0.005 0.000 2.123 316 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 316 D C 1.835 178.132 176.300 -0.004 0.000 0.992 316 D CA 0.731 54.731 54.000 0.000 0.000 0.833 316 D CB -0.146 40.655 40.800 0.002 0.000 0.954 316 D HN 0.096 nan 8.370 nan 0.000 0.455 317 I N 1.003 121.564 120.570 -0.014 0.000 2.226 317 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 317 I C 2.389 178.485 176.117 -0.035 0.000 1.100 317 I CA 0.899 62.183 61.300 -0.026 0.000 1.374 317 I CB -1.146 36.834 38.000 -0.033 0.000 1.057 317 I HN -0.080 nan 8.210 nan 0.000 0.413 318 A N 0.504 123.306 122.820 -0.030 0.000 1.902 318 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 318 A C 2.542 180.100 177.584 -0.043 0.000 1.181 318 A CA 1.580 53.598 52.037 -0.031 0.000 0.623 318 A CB -0.907 18.081 19.000 -0.020 0.000 0.818 318 A HN 0.244 nan 8.150 nan 0.000 0.443 319 V N 0.574 120.460 119.914 -0.046 0.000 2.343 319 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 319 V C 2.431 178.479 176.094 -0.076 0.000 1.051 319 V CA 1.734 63.978 62.300 -0.094 0.000 1.036 319 V CB -0.603 31.192 31.823 -0.048 0.000 0.654 319 V HN 0.513 nan 8.190 nan 0.000 0.451 320 I N 0.130 120.717 120.570 0.029 0.000 2.226 320 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 320 I C 2.544 178.691 176.117 0.049 0.000 1.100 320 I CA 1.845 63.202 61.300 0.096 0.000 1.374 320 I CB -1.815 36.211 38.000 0.043 0.000 1.057 320 I HN 0.323 nan 8.210 nan 0.000 0.413 321 T N 0.832 115.372 114.554 -0.022 0.000 2.720 321 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 321 T C 1.780 176.515 174.700 0.058 0.000 1.037 321 T CA 1.225 63.291 62.100 -0.056 0.000 1.144 321 T CB -0.079 68.713 68.868 -0.127 0.000 0.864 321 T HN 0.267 nan 8.240 nan 0.000 0.444 322 E N 0.619 120.829 120.200 0.016 0.000 2.110 322 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 322 E C 2.175 178.783 176.600 0.015 0.000 0.988 322 E CA 0.936 57.342 56.400 0.010 0.000 0.804 322 E CB -0.421 29.232 29.700 -0.078 0.000 0.745 322 E HN 0.591 nan 8.360 nan 0.000 0.458 323 H N 0.474 119.573 119.070 0.048 0.000 2.353 323 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 323 H C 2.404 177.764 175.328 0.054 0.000 1.090 323 H CA 0.977 57.048 56.048 0.039 0.000 1.327 323 H CB -0.290 29.485 29.762 0.022 0.000 1.383 323 H HN 0.158 nan 8.280 nan 0.000 0.508 324 I N 0.417 121.099 120.570 0.186 0.000 2.127 324 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 324 I C 2.923 179.157 176.117 0.194 0.000 1.075 324 I CA 1.167 62.562 61.300 0.157 0.000 1.334 324 I CB -0.261 37.806 38.000 0.112 0.000 1.040 324 I HN 0.118 nan 8.210 nan 0.000 0.405 325 R N 1.115 121.768 120.500 0.255 0.000 2.091 325 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 325 R C 2.265 178.620 176.300 0.091 0.000 1.136 325 R CA 1.768 57.982 56.100 0.190 0.000 0.959 325 R CB -0.290 30.109 30.300 0.165 0.000 0.856 325 R HN 0.395 nan 8.270 nan 0.000 0.437 326 A N 0.133 123.009 122.820 0.094 0.000 2.125 326 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 326 A C 2.013 179.634 177.584 0.063 0.000 1.156 326 A CA 1.787 53.866 52.037 0.069 0.000 0.671 326 A CB -0.668 18.383 19.000 0.085 0.000 0.794 326 A HN 0.656 nan 8.150 nan 0.000 0.459 327 T N -4.274 110.325 114.554 0.074 0.000 2.995 327 T HA 0.295 4.645 4.350 -0.000 0.000 0.269 327 T C 1.615 176.339 174.700 0.040 0.000 1.091 327 T CA 1.277 63.411 62.100 0.056 0.000 1.128 327 T CB -0.299 68.605 68.868 0.060 0.000 0.891 327 T HN 1.650 nan 8.240 nan 0.000 0.492 328 G N 0.629 109.451 108.800 0.036 0.000 2.176 328 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 328 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 328 G C 1.180 176.094 174.900 0.023 0.000 0.979 328 G CA 0.381 45.492 45.100 0.019 0.000 0.641 328 G HN 1.101 nan 8.290 nan 0.000 0.530 329 A N 0.262 123.109 122.820 0.045 0.000 1.972 329 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 329 A C 1.951 179.566 177.584 0.052 0.000 1.169 329 A CA 2.325 54.392 52.037 0.050 0.000 0.635 329 A CB -0.374 18.666 19.000 0.066 0.000 0.810 329 A HN 0.770 nan 8.150 nan 0.000 0.446 330 E N 0.349 120.583 120.200 0.056 0.000 2.058 330 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 330 E C 1.838 178.426 176.600 -0.021 0.000 0.997 330 E CA 1.521 57.935 56.400 0.024 0.000 0.801 330 E CB -0.152 29.483 29.700 -0.109 0.000 0.746 330 E HN 0.717 nan 8.360 nan 0.000 0.450 331 E N 0.723 120.902 120.200 -0.034 0.000 2.110 331 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 331 E C 1.933 178.527 176.600 -0.010 0.000 0.988 331 E CA 1.244 57.626 56.400 -0.029 0.000 0.804 331 E CB -0.495 29.186 29.700 -0.031 0.000 0.745 331 E HN 0.493 nan 8.360 nan 0.000 0.458 332 E N 1.113 121.315 120.200 0.002 0.000 2.077 332 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 332 E C 2.181 178.787 176.600 0.010 0.000 0.989 332 E CA 1.167 57.572 56.400 0.008 0.000 0.800 332 E CB 0.193 29.902 29.700 0.014 0.000 0.746 332 E HN 0.087 nan 8.360 nan 0.000 0.452 333 V N 1.135 121.059 119.914 0.017 0.000 2.343 333 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 333 V C 2.062 178.161 176.094 0.008 0.000 1.051 333 V CA 2.116 64.426 62.300 0.017 0.000 1.036 333 V CB -0.521 31.323 31.823 0.034 0.000 0.654 333 V HN 0.285 nan 8.190 nan 0.000 0.451 334 E N -0.212 119.988 120.200 0.000 0.000 2.085 334 E HA -0.298 4.051 4.350 -0.000 0.000 0.194 334 E C 2.347 178.944 176.600 -0.004 0.000 0.994 334 E CA 1.567 57.963 56.400 -0.007 0.000 0.801 334 E CB -0.175 29.512 29.700 -0.022 0.000 0.743 334 E HN 0.666 nan 8.360 nan 0.000 0.453 335 Q N 0.163 119.961 119.800 -0.003 0.000 2.084 335 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 335 Q C 2.205 178.207 176.000 0.002 0.000 0.978 335 Q CA 1.207 57.009 55.803 -0.001 0.000 0.844 335 Q CB -0.054 28.684 28.738 -0.001 0.000 0.898 335 Q HN 0.164 nan 8.270 nan 0.000 0.426 336 R N 0.174 120.676 120.500 0.004 0.000 2.081 336 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 336 R C 2.254 178.556 176.300 0.002 0.000 1.131 336 R CA 1.251 57.353 56.100 0.005 0.000 0.960 336 R CB -0.339 29.964 30.300 0.005 0.000 0.856 336 R HN 0.299 nan 8.270 nan 0.000 0.436 337 I N 0.036 120.607 120.570 0.001 0.000 2.179 337 I HA -0.308 3.861 4.170 -0.000 0.000 0.242 337 I C 2.666 178.786 176.117 0.005 0.000 1.088 337 I CA 1.245 62.546 61.300 0.002 0.000 1.357 337 I CB -0.358 37.644 38.000 0.003 0.000 1.051 337 I HN 0.170 nan 8.210 nan 0.000 0.409 338 S N 0.186 115.888 115.700 0.004 0.000 2.359 338 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 338 S C 2.042 176.646 174.600 0.006 0.000 1.035 338 S CA 1.626 59.829 58.200 0.005 0.000 1.018 338 S CB -0.186 63.016 63.200 0.003 0.000 0.876 338 S HN 0.421 nan 8.310 nan 0.000 0.448 339 Q N 0.100 119.903 119.800 0.006 0.000 2.050 339 Q HA -0.066 4.273 4.340 -0.000 0.000 0.202 339 Q C 2.352 178.360 176.000 0.013 0.000 0.980 339 Q CA 1.732 57.539 55.803 0.008 0.000 0.840 339 Q CB -0.316 28.428 28.738 0.010 0.000 0.898 339 Q HN 0.526 nan 8.270 nan 0.000 0.424 340 L N -0.122 121.108 121.223 0.012 0.000 2.093 340 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 340 L C 2.416 179.289 176.870 0.004 0.000 1.085 340 L CA 1.078 55.926 54.840 0.014 0.000 0.755 340 L CB -0.457 41.599 42.059 -0.006 0.000 0.904 340 L HN 0.260 nan 8.230 nan 0.000 0.435 341 T N -1.074 113.480 114.554 -0.000 0.000 2.737 341 T HA -0.236 4.114 4.350 -0.000 0.000 0.265 341 T C 1.767 176.476 174.700 0.014 0.000 1.038 341 T CA 1.466 63.565 62.100 -0.001 0.000 1.144 341 T CB -0.103 68.772 68.868 0.012 0.000 0.866 341 T HN 0.370 nan 8.240 nan 0.000 0.434 342 E N 1.033 121.241 120.200 0.014 0.000 2.051 342 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 342 E C 2.390 178.993 176.600 0.006 0.000 0.991 342 E CA 1.588 57.995 56.400 0.011 0.000 0.799 342 E CB -0.057 29.645 29.700 0.002 0.000 0.748 342 E HN 0.602 nan 8.360 nan 0.000 0.449 343 S N -0.465 115.240 115.700 0.009 0.000 2.387 343 S HA -0.028 4.442 4.470 -0.000 0.000 0.226 343 S C 2.176 176.827 174.600 0.086 0.000 1.026 343 S CA 0.844 59.041 58.200 -0.005 0.000 0.972 343 S CB -0.593 62.623 63.200 0.027 0.000 0.814 343 S HN 0.370 nan 8.310 nan 0.000 0.477 344 G N 2.277 111.152 108.800 0.125 0.000 2.421 344 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.216 344 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.216 344 G C 1.464 176.513 174.900 0.248 0.000 1.171 344 G CA 0.957 46.155 45.100 0.163 0.000 0.775 344 G HN 0.497 nan 8.290 nan 0.000 0.543 345 L N 0.706 122.027 121.223 0.162 0.000 2.083 345 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 345 L C 3.414 180.368 176.870 0.140 0.000 1.083 345 L CA 0.983 55.945 54.840 0.204 0.000 0.752 345 L CB -0.435 41.699 42.059 0.125 0.000 0.899 345 L HN 0.314 nan 8.230 nan 0.000 0.433 346 A N -0.917 121.928 122.820 0.041 0.000 1.933 346 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 346 A C 2.079 179.623 177.584 -0.068 0.000 1.175 346 A CA 1.371 53.376 52.037 -0.055 0.000 0.628 346 A CB -0.800 18.108 19.000 -0.153 0.000 0.814 346 A HN 0.435 nan 8.150 nan 0.000 0.444 347 H N -0.077 119.030 119.070 0.061 0.000 2.426 347 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 347 H C 1.878 177.242 175.328 0.060 0.000 1.107 347 H CA 1.658 57.743 56.048 0.061 0.000 1.298 347 H CB -0.284 29.550 29.762 0.120 0.000 1.377 347 H HN 0.467 nan 8.280 nan 0.000 0.519 348 L N 0.490 121.818 121.223 0.175 0.000 2.362 348 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 348 L C 1.363 178.246 176.870 0.023 0.000 1.134 348 L CA 0.722 55.599 54.840 0.062 0.000 0.807 348 L CB -0.136 41.939 42.059 0.026 0.000 0.927 348 L HN 0.088 nan 8.230 nan 0.000 0.447 349 D N -0.491 119.923 120.400 0.023 0.000 2.340 349 D HA -0.075 4.565 4.640 -0.000 0.000 0.220 349 D C 1.074 177.372 176.300 -0.004 0.000 1.039 349 D CA 0.525 54.525 54.000 -0.000 0.000 0.866 349 D CB 0.116 40.910 40.800 -0.010 0.000 0.913 349 D HN 0.263 nan 8.370 nan 0.000 0.523 350 D N 0.179 120.586 120.400 0.012 0.000 2.349 350 D HA 0.023 4.663 4.640 -0.000 0.000 0.215 350 D C 0.479 176.783 176.300 0.007 0.000 1.016 350 D CA 0.232 54.240 54.000 0.013 0.000 0.870 350 D CB 1.142 41.969 40.800 0.045 0.000 0.917 350 D HN 0.026 nan 8.370 nan 0.000 0.524 351 V N -0.218 119.694 119.914 -0.003 0.000 3.188 351 V HA 0.252 4.372 4.120 -0.000 0.000 0.305 351 V C -1.716 174.357 176.094 -0.036 0.000 1.232 351 V CA -1.032 61.256 62.300 -0.019 0.000 1.043 351 V CB 2.701 34.511 31.823 -0.021 0.000 1.068 351 V HN -0.250 nan 8.190 nan 0.000 0.439 352 D N 2.570 122.940 120.400 -0.049 0.000 2.312 352 D HA 0.503 5.143 4.640 -0.000 0.000 0.252 352 D C -0.614 175.627 176.300 -0.098 0.000 1.150 352 D CA 0.458 54.419 54.000 -0.065 0.000 0.870 352 D CB 0.536 41.298 40.800 -0.064 0.000 1.153 352 D HN 0.518 nan 8.370 nan 0.000 0.457 353 I N 4.407 124.916 120.570 -0.101 0.000 2.582 353 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 353 I C -2.098 173.939 176.117 -0.133 0.000 1.066 353 I CA -2.477 58.743 61.300 -0.134 0.000 1.053 353 I CB 2.345 40.275 38.000 -0.117 0.000 1.241 353 I HN 0.305 nan 8.210 nan 0.000 0.421 354 P HA 0.010 nan 4.420 nan 0.000 0.265 354 P C -0.109 177.176 177.300 -0.025 0.000 1.187 354 P CA 0.067 63.105 63.100 -0.103 0.000 0.766 354 P CB 0.593 32.229 31.700 -0.107 0.000 0.820 355 D N 1.865 122.288 120.400 0.037 0.000 2.116 355 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 355 D C 1.621 177.919 176.300 -0.004 0.000 0.998 355 D CA 1.672 55.680 54.000 0.014 0.000 0.836 355 D CB -0.289 40.525 40.800 0.025 0.000 0.951 355 D HN 0.598 nan 8.370 nan 0.000 0.449 356 E N 0.640 120.841 120.200 0.002 0.000 2.106 356 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 356 E C 1.901 178.479 176.600 -0.037 0.000 0.984 356 E CA 0.909 57.303 56.400 -0.011 0.000 0.806 356 E CB -0.295 29.404 29.700 -0.002 0.000 0.750 356 E HN 0.106 nan 8.360 nan 0.000 0.458 357 V N 0.989 120.865 119.914 -0.063 0.000 2.358 357 V HA -0.191 3.928 4.120 -0.000 0.000 0.246 357 V C 2.701 178.738 176.094 -0.096 0.000 1.047 357 V CA 2.072 64.308 62.300 -0.106 0.000 1.035 357 V CB -0.732 30.999 31.823 -0.154 0.000 0.658 357 V HN 0.314 nan 8.190 nan 0.000 0.452 358 R N 0.501 120.954 120.500 -0.079 0.000 2.083 358 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 358 R C 2.330 178.609 176.300 -0.034 0.000 1.137 358 R CA 1.844 57.904 56.100 -0.066 0.000 0.951 358 R CB -0.530 29.742 30.300 -0.046 0.000 0.851 358 R HN 0.470 nan 8.270 nan 0.000 0.434 359 A N 0.690 123.498 122.820 -0.020 0.000 1.883 359 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 359 A C 2.081 179.667 177.584 0.004 0.000 1.186 359 A CA 1.457 53.493 52.037 -0.001 0.000 0.624 359 A CB -0.459 18.541 19.000 0.000 0.000 0.822 359 A HN 0.393 nan 8.150 nan 0.000 0.444 360 Q N -0.413 119.378 119.800 -0.015 0.000 2.172 360 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 360 Q C 2.133 178.129 176.000 -0.007 0.000 0.964 360 Q CA 0.959 56.752 55.803 -0.016 0.000 0.855 360 Q CB -0.516 28.200 28.738 -0.037 0.000 0.918 360 Q HN 0.725 nan 8.270 nan 0.000 0.444 361 L N 0.105 121.312 121.223 -0.026 0.000 2.083 361 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 361 L C 2.535 179.507 176.870 0.170 0.000 1.083 361 L CA 1.123 55.968 54.840 0.009 0.000 0.752 361 L CB -0.249 41.675 42.059 -0.225 0.000 0.899 361 L HN 0.165 nan 8.230 nan 0.000 0.433 362 R N -0.189 120.382 120.500 0.117 0.000 2.073 362 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 362 R C 2.454 178.835 176.300 0.135 0.000 1.134 362 R CA 1.366 57.560 56.100 0.156 0.000 0.952 362 R CB -0.566 29.790 30.300 0.093 0.000 0.850 362 R HN 0.339 nan 8.270 nan 0.000 0.433 363 A N 1.298 124.170 122.820 0.088 0.000 1.902 363 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 363 A C 2.196 179.830 177.584 0.083 0.000 1.181 363 A CA 1.123 53.202 52.037 0.071 0.000 0.623 363 A CB -0.573 18.452 19.000 0.042 0.000 0.818 363 A HN 0.207 nan 8.150 nan 0.000 0.443 364 L N -0.931 120.346 121.223 0.089 0.000 2.083 364 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 364 L C 3.087 180.064 176.870 0.178 0.000 1.083 364 L CA 1.090 55.980 54.840 0.084 0.000 0.752 364 L CB -0.428 41.626 42.059 -0.009 0.000 0.899 364 L HN 0.481 nan 8.230 nan 0.000 0.433 365 A N 0.111 123.081 122.820 0.251 0.000 1.873 365 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 365 A C 2.120 179.779 177.584 0.126 0.000 1.186 365 A CA 1.463 53.613 52.037 0.189 0.000 0.616 365 A CB -0.586 18.520 19.000 0.177 0.000 0.823 365 A HN 0.359 nan 8.150 nan 0.000 0.442 366 I N -1.093 119.546 120.570 0.115 0.000 2.226 366 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 366 I C 2.746 178.916 176.117 0.088 0.000 1.100 366 I CA 1.266 62.618 61.300 0.087 0.000 1.374 366 I CB -0.332 37.712 38.000 0.072 0.000 1.057 366 I HN 0.274 nan 8.210 nan 0.000 0.413 367 R N 0.380 120.935 120.500 0.092 0.000 2.094 367 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 367 R C 2.504 178.886 176.300 0.136 0.000 1.137 367 R CA 2.135 58.293 56.100 0.096 0.000 0.943 367 R CB -0.371 29.979 30.300 0.083 0.000 0.850 367 R HN 0.283 nan 8.270 nan 0.000 0.433 368 S N -0.897 114.908 115.700 0.175 0.000 2.399 368 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 368 S C 1.885 176.666 174.600 0.303 0.000 1.022 368 S CA 1.825 60.208 58.200 0.305 0.000 0.983 368 S CB -0.029 63.333 63.200 0.270 0.000 0.803 368 S HN 0.648 nan 8.310 nan 0.000 0.480 369 T N -2.110 112.548 114.554 0.172 0.000 2.955 369 T HA 0.316 4.666 4.350 -0.000 0.000 0.251 369 T C 0.237 174.977 174.700 0.067 0.000 1.002 369 T CA 0.010 62.177 62.100 0.112 0.000 0.970 369 T CB 0.085 69.001 68.868 0.079 0.000 1.091 369 T HN 0.217 nan 8.240 nan 0.000 0.495 370 E N 0.000 120.241 120.200 0.068 0.000 2.725 370 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 370 E CA 0.000 56.429 56.400 0.048 0.000 0.976 370 E CB 0.000 29.725 29.700 0.041 0.000 0.812 370 E HN 0.000 nan 8.360 nan 0.000 0.440