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 1tu0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFA DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 N N 2.630 121.337 118.700 0.011 0.000 2.345 2 N HA 0.233 4.972 4.740 -0.001 0.000 0.243 2 N C -1.545 174.012 175.510 0.078 0.000 1.246 2 N CA -0.225 52.852 53.050 0.044 0.000 0.863 2 N CB 0.534 39.049 38.487 0.046 0.000 1.096 2 N HN 0.191 nan 8.380 nan 0.000 0.446 3 P HA -0.070 nan 4.420 nan 0.000 0.228 3 P C 0.144 177.481 177.300 0.063 0.000 1.151 3 P CA 1.168 64.301 63.100 0.055 0.000 0.770 3 P CB 0.150 31.876 31.700 0.042 0.000 0.786 4 L N -4.278 116.994 121.223 0.082 0.000 3.135 4 L HA 0.245 4.584 4.340 -0.001 0.000 0.279 4 L C 0.291 177.216 176.870 0.092 0.000 1.200 4 L CA -0.786 54.095 54.840 0.069 0.000 1.016 4 L CB -0.166 41.931 42.059 0.063 0.000 1.391 4 L HN -0.123 nan 8.230 nan 0.000 0.588 5 Y N 2.985 123.281 120.300 -0.007 0.000 2.721 5 Y HA -0.055 4.494 4.550 -0.002 0.000 0.329 5 Y C 1.094 176.972 175.900 -0.035 0.000 1.211 5 Y CA 0.290 58.381 58.100 -0.014 0.000 1.512 5 Y CB 0.308 38.762 38.460 -0.009 0.000 1.249 5 Y HN 0.224 nan 8.280 nan 0.000 0.549 6 Q N 1.495 120.969 119.800 -0.544 0.000 2.324 6 Q HA -0.254 4.085 4.340 -0.001 0.000 0.200 6 Q C -0.424 175.357 176.000 -0.365 0.000 0.645 6 Q CA 1.140 56.605 55.803 -0.563 0.000 1.377 6 Q CB -1.101 27.235 28.738 -0.671 0.000 1.486 6 Q HN 0.712 nan 8.270 nan 0.000 0.796 7 K N 1.089 121.354 120.400 -0.226 0.000 2.154 7 K HA 0.276 4.595 4.320 -0.001 0.000 0.264 7 K C 0.234 176.725 176.600 -0.181 0.000 1.008 7 K CA -0.424 55.761 56.287 -0.171 0.000 0.937 7 K CB 0.571 33.043 32.500 -0.046 0.000 1.002 7 K HN 0.146 nan 8.250 nan 0.000 0.469 8 H N 1.893 120.949 119.070 -0.024 0.000 2.511 8 H HA 0.238 4.793 4.556 -0.002 0.000 0.346 8 H C 0.047 175.380 175.328 0.007 0.000 1.128 8 H CA -0.220 55.819 56.048 -0.015 0.000 1.342 8 H CB 1.029 30.777 29.762 -0.024 0.000 1.470 8 H HN 0.220 nan 8.280 nan 0.000 0.546 9 I N 4.703 125.366 120.570 0.155 0.000 2.621 9 I HA 0.011 4.180 4.170 -0.001 0.000 0.276 9 I C 0.723 176.899 176.117 0.097 0.000 1.118 9 I CA -0.229 61.140 61.300 0.114 0.000 1.159 9 I CB 0.046 38.117 38.000 0.118 0.000 1.357 9 I HN 0.416 nan 8.210 nan 0.000 0.513 10 I N 1.320 121.935 120.570 0.074 0.000 2.726 10 I HA 0.112 4.281 4.170 -0.001 0.000 0.243 10 I C 1.256 177.408 176.117 0.059 0.000 1.082 10 I CA 0.870 62.197 61.300 0.044 0.000 1.447 10 I CB -0.600 37.400 38.000 0.001 0.000 1.250 10 I HN 0.440 nan 8.210 nan 0.000 0.453 11 S N 0.874 116.607 115.700 0.054 0.000 2.536 11 S HA 0.438 4.907 4.470 -0.001 0.000 0.298 11 S C 0.928 175.570 174.600 0.070 0.000 1.083 11 S CA -0.614 57.623 58.200 0.062 0.000 0.995 11 S CB 1.688 64.912 63.200 0.041 0.000 1.058 11 S HN 0.118 nan 8.310 nan 0.000 0.488 12 I N 3.164 123.783 120.570 0.082 0.000 2.454 12 I HA -0.112 4.057 4.170 -0.001 0.000 0.254 12 I C 1.397 177.555 176.117 0.068 0.000 1.156 12 I CA 1.235 62.584 61.300 0.082 0.000 1.433 12 I CB -1.413 36.641 38.000 0.090 0.000 1.082 12 I HN 0.688 nan 8.210 nan 0.000 0.432 13 N N 0.916 119.651 118.700 0.057 0.000 2.453 13 N HA -0.133 4.606 4.740 -0.001 0.000 0.183 13 N C 1.112 176.644 175.510 0.035 0.000 1.041 13 N CA 0.680 53.757 53.050 0.044 0.000 0.900 13 N CB -0.205 38.303 38.487 0.035 0.000 0.961 13 N HN 0.256 nan 8.380 nan 0.000 0.443 14 D N -0.068 120.355 120.400 0.039 0.000 2.371 14 D HA 0.041 4.680 4.640 -0.001 0.000 0.221 14 D C -0.208 176.116 176.300 0.040 0.000 0.986 14 D CA 0.468 54.489 54.000 0.036 0.000 0.899 14 D CB 0.144 40.968 40.800 0.041 0.000 0.902 14 D HN 0.262 nan 8.370 nan 0.000 0.530 15 L N 0.531 121.782 121.223 0.046 0.000 2.313 15 L HA 0.248 4.587 4.340 -0.001 0.000 0.283 15 L C 0.779 177.670 176.870 0.034 0.000 1.013 15 L CA -0.750 54.119 54.840 0.048 0.000 0.816 15 L CB 1.887 43.986 42.059 0.067 0.000 1.236 15 L HN -0.215 nan 8.230 nan 0.000 0.419 16 S N 2.391 118.103 115.700 0.020 0.000 2.596 16 S HA 0.123 4.592 4.470 -0.001 0.000 0.260 16 S C 1.159 175.744 174.600 -0.025 0.000 1.336 16 S CA -0.130 58.066 58.200 -0.007 0.000 0.993 16 S CB 0.922 64.115 63.200 -0.011 0.000 0.923 16 S HN 0.775 nan 8.310 nan 0.000 0.567 17 R N 0.586 121.027 120.500 -0.098 0.000 2.148 17 R HA -0.057 4.283 4.340 -0.001 0.000 0.227 17 R C 1.115 177.348 176.300 -0.112 0.000 1.103 17 R CA 2.022 57.992 56.100 -0.216 0.000 0.983 17 R CB -0.625 29.407 30.300 -0.446 0.000 0.874 17 R HN 0.717 nan 8.270 nan 0.000 0.451 18 D N 0.661 121.026 120.400 -0.058 0.000 2.120 18 D HA -0.110 4.529 4.640 -0.001 0.000 0.202 18 D C 1.145 177.463 176.300 0.031 0.000 0.972 18 D CA 1.161 55.156 54.000 -0.009 0.000 0.837 18 D CB -0.332 40.462 40.800 -0.010 0.000 0.989 18 D HN 0.253 nan 8.370 nan 0.000 0.469 19 D N 0.798 121.217 120.400 0.031 0.000 2.133 19 D HA -0.124 4.515 4.640 -0.001 0.000 0.195 19 D C 2.379 178.726 176.300 0.077 0.000 0.997 19 D CA 0.475 54.506 54.000 0.051 0.000 0.840 19 D CB -0.181 40.647 40.800 0.046 0.000 0.947 19 D HN 0.242 nan 8.370 nan 0.000 0.452 20 L N 0.524 121.804 121.223 0.095 0.000 1.948 20 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 20 L C 2.108 179.078 176.870 0.168 0.000 1.074 20 L CA 1.391 56.323 54.840 0.153 0.000 0.753 20 L CB -0.785 41.417 42.059 0.238 0.000 0.888 20 L HN -0.027 nan 8.230 nan 0.000 0.432 21 N N 0.049 118.859 118.700 0.184 0.000 2.132 21 N HA -0.247 4.493 4.740 -0.001 0.000 0.191 21 N C 1.607 177.191 175.510 0.123 0.000 1.015 21 N CA 1.208 54.363 53.050 0.176 0.000 0.864 21 N CB -0.286 38.294 38.487 0.155 0.000 1.006 21 N HN 0.166 nan 8.380 nan 0.000 0.430 22 L N 0.752 122.032 121.223 0.095 0.000 1.955 22 L HA -0.147 4.192 4.340 -0.001 0.000 0.213 22 L C 1.885 178.801 176.870 0.076 0.000 1.072 22 L CA 1.580 56.464 54.840 0.074 0.000 0.755 22 L CB -0.903 41.193 42.059 0.061 0.000 0.888 22 L HN 0.003 nan 8.230 nan 0.000 0.432 23 V N -0.243 119.719 119.914 0.080 0.000 2.282 23 V HA -0.344 3.776 4.120 -0.001 0.000 0.249 23 V C 2.651 178.785 176.094 0.067 0.000 1.057 23 V CA 2.192 64.532 62.300 0.067 0.000 1.032 23 V CB -0.753 31.114 31.823 0.072 0.000 0.645 23 V HN 0.458 nan 8.190 nan 0.000 0.447 24 L N 0.149 121.443 121.223 0.118 0.000 2.046 24 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 24 L C 2.613 179.593 176.870 0.183 0.000 1.077 24 L CA 2.084 57.037 54.840 0.188 0.000 0.747 24 L CB -1.102 41.116 42.059 0.266 0.000 0.896 24 L HN 0.284 nan 8.230 nan 0.000 0.432 25 A N -0.790 122.111 122.820 0.136 0.000 1.865 25 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 25 A C 2.392 180.023 177.584 0.079 0.000 1.191 25 A CA 2.569 54.671 52.037 0.109 0.000 0.623 25 A CB -1.224 17.825 19.000 0.082 0.000 0.826 25 A HN 0.438 nan 8.150 nan 0.000 0.444 26 T N 0.661 115.247 114.554 0.054 0.000 2.635 26 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 26 T C 2.196 176.897 174.700 0.002 0.000 1.040 26 T CA 2.084 64.201 62.100 0.029 0.000 1.156 26 T CB -0.709 68.174 68.868 0.026 0.000 0.863 26 T HN 0.676 nan 8.240 nan 0.000 0.430 27 A N 1.411 124.209 122.820 -0.036 0.000 1.948 27 A HA 0.050 4.369 4.320 -0.001 0.000 0.220 27 A C 2.581 180.069 177.584 -0.159 0.000 1.177 27 A CA 2.067 53.999 52.037 -0.175 0.000 0.636 27 A CB -1.010 17.744 19.000 -0.411 0.000 0.815 27 A HN 0.572 nan 8.150 nan 0.000 0.449 28 A N -1.034 121.818 122.820 0.053 0.000 2.021 28 A HA 0.075 4.394 4.320 -0.001 0.000 0.216 28 A C 2.011 179.617 177.584 0.036 0.000 1.163 28 A CA 1.348 53.484 52.037 0.166 0.000 0.676 28 A CB -0.217 18.974 19.000 0.319 0.000 0.818 28 A HN 0.513 nan 8.150 nan 0.000 0.453 29 K N -0.167 120.249 120.400 0.027 0.000 1.985 29 K HA -0.023 4.296 4.320 -0.001 0.000 0.210 29 K C 1.756 178.347 176.600 -0.014 0.000 1.047 29 K CA 1.466 57.758 56.287 0.008 0.000 0.932 29 K CB -0.393 32.117 32.500 0.016 0.000 0.716 29 K HN 0.394 nan 8.250 nan 0.000 0.439 30 L N 1.210 122.425 121.223 -0.013 0.000 2.079 30 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 30 L C 2.503 179.350 176.870 -0.039 0.000 1.081 30 L CA 1.306 56.147 54.840 0.002 0.000 0.752 30 L CB -0.228 41.855 42.059 0.040 0.000 0.896 30 L HN 0.187 nan 8.230 nan 0.000 0.433 31 K N -0.189 120.100 120.400 -0.187 0.000 2.057 31 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 31 K C 1.990 178.443 176.600 -0.245 0.000 1.049 31 K CA 1.410 57.387 56.287 -0.516 0.000 0.931 31 K CB -0.072 31.980 32.500 -0.747 0.000 0.714 31 K HN 0.305 nan 8.250 nan 0.000 0.440 32 A N 1.053 123.799 122.820 -0.123 0.000 1.840 32 A HA -0.031 4.288 4.320 -0.001 0.000 0.214 32 A C 0.499 178.063 177.584 -0.033 0.000 1.198 32 A CA 1.190 53.189 52.037 -0.064 0.000 0.608 32 A CB -0.170 18.809 19.000 -0.035 0.000 0.839 32 A HN 0.381 nan 8.150 nan 0.000 0.443 33 N N 0.991 119.680 118.700 -0.018 0.000 2.800 33 N HA 0.323 5.062 4.740 -0.001 0.000 0.240 33 N C -3.078 172.439 175.510 0.011 0.000 1.096 33 N CA -1.247 51.802 53.050 -0.001 0.000 0.877 33 N CB 0.823 39.310 38.487 0.001 0.000 1.138 33 N HN 0.102 nan 8.380 nan 0.000 0.509 34 P HA -0.031 nan 4.420 nan 0.000 0.264 34 P C -0.304 177.013 177.300 0.029 0.000 1.183 34 P CA 0.426 63.550 63.100 0.041 0.000 0.763 34 P CB 0.542 32.272 31.700 0.049 0.000 0.807 35 Q N 4.185 124.004 119.800 0.031 0.000 2.907 35 Q HA 0.198 4.537 4.340 -0.001 0.000 0.262 35 Q C -2.082 173.930 176.000 0.019 0.000 0.997 35 Q CA -1.428 54.387 55.803 0.020 0.000 0.797 35 Q CB 1.592 30.339 28.738 0.015 0.000 1.228 35 Q HN 0.410 nan 8.270 nan 0.000 0.466 36 P HA 0.105 nan 4.420 nan 0.000 0.253 36 P C 0.016 177.319 177.300 0.006 0.000 1.459 36 P CA 0.343 63.456 63.100 0.021 0.000 0.908 36 P CB 0.515 32.230 31.700 0.026 0.000 1.470 37 E N -0.944 119.252 120.200 -0.008 0.000 2.789 37 E HA 0.077 4.427 4.350 -0.001 0.000 0.217 37 E C 1.058 177.632 176.600 -0.045 0.000 0.970 37 E CA -0.306 56.073 56.400 -0.035 0.000 1.201 37 E CB 0.096 29.772 29.700 -0.040 0.000 1.069 37 E HN 0.060 nan 8.360 nan 0.000 0.499 38 L N 0.496 121.707 121.223 -0.019 0.000 2.027 38 L HA -0.028 4.311 4.340 -0.001 0.000 0.206 38 L C 1.513 178.376 176.870 -0.012 0.000 1.074 38 L CA 1.887 56.720 54.840 -0.011 0.000 0.745 38 L CB -0.102 41.961 42.059 0.006 0.000 0.898 38 L HN 0.144 nan 8.230 nan 0.000 0.433 39 L N -0.228 120.989 121.223 -0.009 0.000 2.872 39 L HA 0.157 4.496 4.340 -0.001 0.000 0.245 39 L C 0.534 177.394 176.870 -0.016 0.000 1.211 39 L CA -0.265 54.576 54.840 0.003 0.000 1.013 39 L CB -0.221 41.849 42.059 0.019 0.000 1.326 39 L HN 0.116 nan 8.230 nan 0.000 0.525 40 K N 0.432 120.785 120.400 -0.079 0.000 2.511 40 K HA -0.075 4.245 4.320 -0.001 0.000 0.280 40 K C 0.383 176.885 176.600 -0.163 0.000 1.008 40 K CA 0.796 56.970 56.287 -0.189 0.000 1.050 40 K CB 0.076 32.358 32.500 -0.363 0.000 0.889 40 K HN 0.315 nan 8.250 nan 0.000 0.484 41 H N -0.409 118.678 119.070 0.030 0.000 4.123 41 H HA -0.165 4.390 4.556 -0.001 0.000 0.146 41 H C -0.307 175.039 175.328 0.029 0.000 0.800 41 H CA 0.779 56.844 56.048 0.028 0.000 1.256 41 H CB -0.544 29.233 29.762 0.026 0.000 0.848 41 H HN 0.426 nan 8.280 nan 0.000 0.462 42 K N 1.813 122.290 120.400 0.128 0.000 2.270 42 K HA 0.466 4.785 4.320 -0.001 0.000 0.276 42 K C 0.058 176.698 176.600 0.066 0.000 1.023 42 K CA -0.289 56.050 56.287 0.086 0.000 0.955 42 K CB 1.710 34.247 32.500 0.062 0.000 0.975 42 K HN 0.005 nan 8.250 nan 0.000 0.471 43 V N 4.858 124.805 119.914 0.056 0.000 2.409 43 V HA 0.405 4.524 4.120 -0.001 0.000 0.291 43 V C 0.014 176.125 176.094 0.028 0.000 1.020 43 V CA -0.751 61.574 62.300 0.042 0.000 0.848 43 V CB 1.211 33.062 31.823 0.047 0.000 0.990 43 V HN 0.545 nan 8.190 nan 0.000 0.430 44 I N 3.952 124.525 120.570 0.005 0.000 2.412 44 I HA 0.690 4.859 4.170 -0.001 0.000 0.296 44 I C 0.469 176.572 176.117 -0.023 0.000 0.987 44 I CA -0.625 60.669 61.300 -0.010 0.000 1.180 44 I CB 1.905 39.890 38.000 -0.024 0.000 1.340 44 I HN 0.627 nan 8.210 nan 0.000 0.455 45 A N 4.030 126.832 122.820 -0.030 0.000 2.289 45 A HA 0.456 4.775 4.320 -0.001 0.000 0.298 45 A C -0.005 177.500 177.584 -0.131 0.000 1.208 45 A CA -0.267 51.733 52.037 -0.062 0.000 0.845 45 A CB 0.787 19.769 19.000 -0.030 0.000 1.125 45 A HN 0.616 nan 8.150 nan 0.000 0.517 46 S N 2.027 117.638 115.700 -0.149 0.000 2.567 46 S HA 0.306 4.775 4.470 -0.001 0.000 0.262 46 S C -0.596 173.825 174.600 -0.298 0.000 1.237 46 S CA -0.439 57.690 58.200 -0.119 0.000 1.093 46 S CB -0.644 62.571 63.200 0.026 0.000 1.095 46 S HN 0.703 nan 8.310 nan 0.000 0.489 47 C N 5.860 124.837 119.300 -0.538 0.000 2.116 47 C HA 0.426 4.885 4.460 -0.001 0.000 0.367 47 C C -0.165 174.339 174.990 -0.810 0.000 1.039 47 C CA -0.817 57.532 59.018 -1.117 0.000 1.465 47 C CB -2.160 25.065 27.740 -0.858 0.000 1.783 47 C HN 0.752 nan 8.230 nan 0.000 0.470 48 F N 2.379 121.975 119.950 -0.589 0.000 2.368 48 F HA 0.311 4.837 4.527 -0.002 0.000 0.362 48 F C 0.819 176.564 175.800 -0.092 0.000 1.137 48 F CA -0.602 57.278 58.000 -0.199 0.000 1.161 48 F CB 0.218 39.157 39.000 -0.101 0.000 1.265 48 F HN 0.534 nan 8.300 nan 0.000 0.530 49 F N 1.744 121.786 119.950 0.154 0.000 2.789 49 F HA 0.308 4.834 4.527 -0.002 0.000 0.300 49 F C 1.227 177.040 175.800 0.021 0.000 1.132 49 F CA -0.010 58.066 58.000 0.127 0.000 1.404 49 F CB -0.085 38.892 39.000 -0.039 0.000 1.114 49 F HN 0.370 nan 8.300 nan 0.000 0.584 50 A N 0.127 123.081 122.820 0.223 0.000 2.380 50 A HA 0.823 5.143 4.320 -0.001 0.000 0.315 50 A C -0.325 177.386 177.584 0.212 0.000 1.101 50 A CA -0.655 51.476 52.037 0.155 0.000 0.771 50 A CB 0.538 19.599 19.000 0.102 0.000 1.287 50 A HN 0.081 nan 8.150 nan 0.000 0.436 51 A N 0.563 123.467 122.820 0.140 0.000 2.483 51 A HA 0.575 4.894 4.320 -0.001 0.000 0.238 51 A C 0.514 178.186 177.584 0.148 0.000 1.070 51 A CA 0.772 52.879 52.037 0.116 0.000 0.770 51 A CB 0.001 19.039 19.000 0.063 0.000 1.008 51 A HN 2.118 nan 8.150 nan 0.000 0.497 52 S N 0.451 116.193 115.700 0.070 0.000 2.537 52 S HA 0.608 5.077 4.470 -0.001 0.000 0.270 52 S C 0.260 174.815 174.600 -0.075 0.000 1.142 52 S CA 0.162 58.387 58.200 0.042 0.000 0.870 52 S CB 1.608 64.888 63.200 0.133 0.000 1.112 52 S HN 0.714 nan 8.310 nan 0.000 0.466 53 T N 2.960 117.504 114.554 -0.016 0.000 3.286 53 T HA 0.230 4.579 4.350 -0.001 0.000 0.237 53 T C 1.738 176.420 174.700 -0.029 0.000 0.969 53 T CA 0.263 62.342 62.100 -0.036 0.000 1.298 53 T CB -0.273 68.594 68.868 -0.002 0.000 1.053 53 T HN 0.583 nan 8.240 nan 0.000 0.402 54 R N 1.026 121.544 120.500 0.030 0.000 2.082 54 R HA -0.052 4.287 4.340 -0.001 0.000 0.234 54 R C 2.633 178.975 176.300 0.071 0.000 1.136 54 R CA 2.133 58.261 56.100 0.046 0.000 0.935 54 R CB -0.827 29.524 30.300 0.086 0.000 0.842 54 R HN 0.301 nan 8.270 nan 0.000 0.430 55 T N 0.338 114.992 114.554 0.165 0.000 2.708 55 T HA -0.170 4.179 4.350 -0.001 0.000 0.266 55 T C 1.800 176.672 174.700 0.287 0.000 1.037 55 T CA 1.358 63.666 62.100 0.347 0.000 1.146 55 T CB -0.188 69.033 68.868 0.588 0.000 0.865 55 T HN 0.249 nan 8.240 nan 0.000 0.435 56 R N 0.387 120.757 120.500 -0.218 0.000 2.073 56 R HA 0.084 4.424 4.340 -0.001 0.000 0.229 56 R C 2.398 178.591 176.300 -0.179 0.000 1.120 56 R CA 0.886 56.590 56.100 -0.661 0.000 0.967 56 R CB -0.288 29.206 30.300 -1.343 0.000 0.862 56 R HN 0.365 nan 8.270 nan 0.000 0.436 57 L N 0.237 121.390 121.223 -0.117 0.000 2.044 57 L HA -0.129 4.211 4.340 -0.001 0.000 0.205 57 L C 2.710 179.579 176.870 -0.002 0.000 1.075 57 L CA 1.439 56.251 54.840 -0.048 0.000 0.747 57 L CB -0.527 41.500 42.059 -0.054 0.000 0.903 57 L HN 0.322 nan 8.230 nan 0.000 0.435 58 S N 0.008 115.702 115.700 -0.011 0.000 2.370 58 S HA -0.235 4.235 4.470 -0.001 0.000 0.226 58 S C 1.998 176.563 174.600 -0.060 0.000 1.033 58 S CA 1.157 59.315 58.200 -0.069 0.000 1.011 58 S CB -0.673 62.455 63.200 -0.120 0.000 0.852 58 S HN 0.247 nan 8.310 nan 0.000 0.457 59 F N 2.134 122.085 119.950 0.002 0.000 2.102 59 F HA 0.070 4.596 4.527 -0.001 0.000 0.298 59 F C 2.732 178.521 175.800 -0.018 0.000 1.105 59 F CA 1.780 59.794 58.000 0.022 0.000 1.239 59 F CB -0.570 38.498 39.000 0.113 0.000 0.991 59 F HN 0.306 nan 8.300 nan 0.000 0.474 60 E N -1.145 119.166 120.200 0.186 0.000 2.150 60 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 60 E C 2.103 178.736 176.600 0.054 0.000 0.985 60 E CA 1.556 57.993 56.400 0.061 0.000 0.814 60 E CB -0.230 29.514 29.700 0.074 0.000 0.752 60 E HN 0.311 nan 8.360 nan 0.000 0.466 61 T N 0.359 114.969 114.554 0.093 0.000 2.737 61 T HA -0.122 4.227 4.350 -0.001 0.000 0.265 61 T C 2.103 176.824 174.700 0.034 0.000 1.038 61 T CA 1.278 63.437 62.100 0.097 0.000 1.144 61 T CB -0.167 68.707 68.868 0.010 0.000 0.866 61 T HN 0.059 nan 8.240 nan 0.000 0.434 62 S N 1.361 117.046 115.700 -0.026 0.000 2.374 62 S HA -0.117 4.352 4.470 -0.001 0.000 0.227 62 S C 2.095 176.689 174.600 -0.010 0.000 1.037 62 S CA 1.334 59.506 58.200 -0.046 0.000 1.024 62 S CB -0.426 62.719 63.200 -0.091 0.000 0.861 62 S HN 0.426 nan 8.310 nan 0.000 0.456 63 M N 0.386 119.969 119.600 -0.029 0.000 2.149 63 M HA -0.135 4.344 4.480 -0.001 0.000 0.261 63 M C 1.912 178.115 176.300 -0.162 0.000 1.064 63 M CA 1.377 56.608 55.300 -0.116 0.000 1.102 63 M CB -0.464 32.007 32.600 -0.215 0.000 1.369 63 M HN 0.366 nan 8.290 nan 0.000 0.408 64 H N -0.925 118.159 119.070 0.024 0.000 2.512 64 H HA 0.123 4.678 4.556 -0.001 0.000 0.279 64 H C 1.852 177.185 175.328 0.008 0.000 0.999 64 H CA 0.671 56.727 56.048 0.013 0.000 1.283 64 H CB -0.011 29.755 29.762 0.006 0.000 1.421 64 H HN 0.205 nan 8.280 nan 0.000 0.554 65 R N 0.794 121.355 120.500 0.102 0.000 2.285 65 R HA 0.043 4.382 4.340 -0.001 0.000 0.213 65 R C 1.141 177.471 176.300 0.050 0.000 1.068 65 R CA 0.323 56.462 56.100 0.064 0.000 1.004 65 R CB -0.128 30.193 30.300 0.036 0.000 0.873 65 R HN 0.323 nan 8.270 nan 0.000 0.467 66 L N -1.359 119.889 121.223 0.041 0.000 3.122 66 L HA 0.291 4.630 4.340 -0.001 0.000 0.274 66 L C 1.001 177.882 176.870 0.018 0.000 1.222 66 L CA 0.207 55.063 54.840 0.027 0.000 1.028 66 L CB 0.875 42.947 42.059 0.022 0.000 1.386 66 L HN 0.234 nan 8.230 nan 0.000 0.578 67 G N 0.398 109.219 108.800 0.034 0.000 2.205 67 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.261 67 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.261 67 G C 0.599 175.516 174.900 0.028 0.000 0.980 67 G CA 0.201 45.317 45.100 0.027 0.000 0.632 67 G HN 0.533 nan 8.290 nan 0.000 0.533 68 A N -0.232 122.592 122.820 0.008 0.000 2.366 68 A HA 0.692 5.011 4.320 -0.001 0.000 0.250 68 A C 0.791 178.370 177.584 -0.007 0.000 1.099 68 A CA 1.184 53.218 52.037 -0.006 0.000 0.794 68 A CB 0.518 19.498 19.000 -0.032 0.000 1.056 68 A HN 1.103 nan 8.150 nan 0.000 0.499 69 S N -1.165 114.538 115.700 0.005 0.000 2.501 69 S HA 0.579 5.048 4.470 -0.001 0.000 0.301 69 S C -0.609 173.978 174.600 -0.020 0.000 1.096 69 S CA -0.485 57.733 58.200 0.031 0.000 1.063 69 S CB 1.121 64.360 63.200 0.065 0.000 1.042 69 S HN 0.614 nan 8.310 nan 0.000 0.494 70 V N 4.229 124.142 119.914 -0.002 0.000 2.555 70 V HA 0.758 4.878 4.120 -0.001 0.000 0.302 70 V C -0.182 175.928 176.094 0.026 0.000 1.038 70 V CA -0.693 61.595 62.300 -0.020 0.000 0.887 70 V CB 1.497 33.286 31.823 -0.056 0.000 0.991 70 V HN 0.734 nan 8.190 nan 0.000 0.434 71 V N 0.933 120.851 119.914 0.008 0.000 3.078 71 V HA 1.160 5.279 4.120 -0.001 0.000 0.311 71 V C -0.007 176.073 176.094 -0.024 0.000 1.138 71 V CA 0.197 62.505 62.300 0.014 0.000 1.007 71 V CB 1.511 33.350 31.823 0.027 0.000 1.045 71 V HN 1.567 nan 8.190 nan 0.000 0.432 72 G N 1.371 110.157 108.800 -0.023 0.000 2.350 72 G HA2 0.562 4.522 3.960 -0.001 0.000 0.276 72 G HA3 0.562 4.522 3.960 -0.001 0.000 0.276 72 G C -1.495 173.369 174.900 -0.060 0.000 1.313 72 G CA -0.009 44.989 45.100 -0.170 0.000 0.903 72 G HN 2.186 nan 8.290 nan 0.000 0.490 73 F N -1.093 118.827 119.950 -0.050 0.000 2.711 73 F HA 0.907 5.433 4.527 -0.001 0.000 0.313 73 F C -0.155 175.616 175.800 -0.047 0.000 1.141 73 F CA -0.817 57.143 58.000 -0.066 0.000 0.941 73 F CB 1.559 40.491 39.000 -0.114 0.000 1.349 73 F HN 1.100 nan 8.300 nan 0.000 0.464 74 S N -0.789 115.054 115.700 0.238 0.000 2.569 74 S HA 0.543 5.012 4.470 -0.001 0.000 0.280 74 S C -1.263 173.430 174.600 0.156 0.000 1.111 74 S CA -0.740 57.565 58.200 0.176 0.000 0.887 74 S CB 1.635 64.868 63.200 0.056 0.000 1.095 74 S HN 1.070 nan 8.310 nan 0.000 0.476 75 D N 0.797 121.282 120.400 0.140 0.000 3.082 75 D HA -0.165 4.474 4.640 -0.001 0.000 0.234 75 D C 0.129 176.470 176.300 0.070 0.000 1.159 75 D CA 1.014 55.070 54.000 0.094 0.000 0.875 75 D CB -0.955 39.878 40.800 0.055 0.000 0.946 75 D HN 0.678 nan 8.370 nan 0.000 0.411 76 S N 1.137 116.890 115.700 0.089 0.000 2.815 76 S HA 0.483 4.953 4.470 -0.001 0.000 0.254 76 S C 1.995 176.615 174.600 0.033 0.000 1.197 76 S CA 0.497 58.702 58.200 0.007 0.000 1.216 76 S CB -0.361 62.841 63.200 0.003 0.000 0.871 76 S HN 0.577 nan 8.310 nan 0.000 0.473 77 A N 2.748 125.583 122.820 0.024 0.000 1.935 77 A HA -0.320 3.999 4.320 -0.001 0.000 0.224 77 A C 1.785 179.370 177.584 0.002 0.000 1.324 77 A CA 2.738 54.783 52.037 0.013 0.000 0.686 77 A CB -0.883 18.121 19.000 0.006 0.000 0.837 77 A HN 0.954 nan 8.150 nan 0.000 0.481 78 N N -5.331 113.363 118.700 -0.011 0.000 2.357 78 N HA 0.062 4.802 4.740 -0.001 0.000 0.260 78 N C 0.512 176.002 175.510 -0.033 0.000 1.035 78 N CA 0.841 53.882 53.050 -0.016 0.000 0.839 78 N CB -0.180 38.297 38.487 -0.017 0.000 1.723 78 N HN 0.232 nan 8.380 nan 0.000 0.617 79 T N 0.446 114.971 114.554 -0.048 0.000 2.052 79 T HA -0.267 4.082 4.350 -0.001 0.000 0.419 79 T C 1.313 175.973 174.700 -0.067 0.000 0.877 79 T CA 1.917 63.975 62.100 -0.069 0.000 1.150 79 T CB -0.756 68.043 68.868 -0.116 0.000 1.020 79 T HN 0.636 nan 8.240 nan 0.000 0.510 80 S N -0.752 114.902 115.700 -0.076 0.000 2.419 80 S HA 0.039 4.508 4.470 -0.001 0.000 0.235 80 S C 0.394 174.964 174.600 -0.050 0.000 1.019 80 S CA 0.935 59.099 58.200 -0.060 0.000 0.982 80 S CB -0.262 62.904 63.200 -0.057 0.000 0.789 80 S HN 0.437 nan 8.310 nan 0.000 0.490 81 L N -0.484 120.702 121.223 -0.061 0.000 2.434 81 L HA 0.702 5.041 4.340 -0.001 0.000 0.260 81 L C 0.833 177.720 176.870 0.027 0.000 0.983 81 L CA 0.476 55.306 54.840 -0.018 0.000 0.820 81 L CB 1.782 43.841 42.059 -0.001 0.000 1.361 81 L HN 0.299 nan 8.230 nan 0.000 0.410 82 G N 1.367 110.172 108.800 0.009 0.000 4.794 82 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.275 82 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.275 82 G C 1.053 175.943 174.900 -0.018 0.000 1.648 82 G CA 0.364 45.458 45.100 -0.009 0.000 1.154 82 G HN 0.614 nan 8.290 nan 0.000 0.680 83 K N 1.638 122.035 120.400 -0.004 0.000 2.021 83 K HA 0.146 4.465 4.320 -0.001 0.000 0.205 83 K C 1.309 177.898 176.600 -0.018 0.000 1.047 83 K CA 1.194 57.472 56.287 -0.015 0.000 0.943 83 K CB -0.334 32.159 32.500 -0.011 0.000 0.725 83 K HN 0.466 nan 8.250 nan 0.000 0.439 84 K N -0.530 119.859 120.400 -0.018 0.000 2.219 84 K HA 0.085 4.404 4.320 -0.001 0.000 0.258 84 K C 1.156 177.741 176.600 -0.026 0.000 1.008 84 K CA 0.332 56.605 56.287 -0.022 0.000 0.928 84 K CB 0.762 33.248 32.500 -0.022 0.000 0.983 84 K HN 0.240 nan 8.250 nan 0.000 0.484 85 G N 1.381 110.165 108.800 -0.027 0.000 2.527 85 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.219 85 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.219 85 G C 0.344 175.221 174.900 -0.038 0.000 1.117 85 G CA 0.542 45.624 45.100 -0.030 0.000 0.759 85 G HN 0.677 nan 8.290 nan 0.000 0.556 86 E N 1.294 121.471 120.200 -0.039 0.000 2.354 86 E HA 0.339 4.688 4.350 -0.001 0.000 0.269 86 E C 0.649 177.209 176.600 -0.066 0.000 1.036 86 E CA -0.375 55.995 56.400 -0.051 0.000 0.876 86 E CB 0.474 30.148 29.700 -0.043 0.000 1.009 86 E HN 0.150 nan 8.360 nan 0.000 0.416 87 T N 2.513 117.009 114.554 -0.096 0.000 2.926 87 T HA 0.007 4.356 4.350 -0.001 0.000 0.307 87 T C 1.181 175.786 174.700 -0.158 0.000 1.059 87 T CA -0.683 61.338 62.100 -0.131 0.000 1.122 87 T CB 0.825 69.590 68.868 -0.172 0.000 0.972 87 T HN 0.551 nan 8.240 nan 0.000 0.545 88 L N 2.702 123.821 121.223 -0.174 0.000 2.043 88 L HA -0.025 4.314 4.340 -0.001 0.000 0.212 88 L C 2.714 179.443 176.870 -0.234 0.000 1.075 88 L CA 2.396 57.118 54.840 -0.196 0.000 0.752 88 L CB -1.547 40.354 42.059 -0.264 0.000 0.891 88 L HN 0.970 nan 8.230 nan 0.000 0.432 89 A N -0.480 122.103 122.820 -0.396 0.000 1.870 89 A HA -0.341 3.978 4.320 -0.001 0.000 0.219 89 A C 2.040 179.262 177.584 -0.602 0.000 1.224 89 A CA 2.424 53.950 52.037 -0.852 0.000 0.650 89 A CB -1.257 16.921 19.000 -1.370 0.000 0.836 89 A HN 0.540 nan 8.150 nan 0.000 0.454 90 D N -0.957 119.189 120.400 -0.423 0.000 2.144 90 D HA -0.073 4.566 4.640 -0.001 0.000 0.199 90 D C 2.136 178.350 176.300 -0.143 0.000 0.984 90 D CA 1.708 55.562 54.000 -0.244 0.000 0.834 90 D CB -0.644 40.050 40.800 -0.176 0.000 0.955 90 D HN 0.508 nan 8.370 nan 0.000 0.465 91 T N 0.918 115.409 114.554 -0.105 0.000 2.607 91 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 91 T C 1.869 176.570 174.700 0.001 0.000 1.049 91 T CA 0.744 62.842 62.100 -0.003 0.000 1.162 91 T CB -0.244 68.681 68.868 0.094 0.000 0.863 91 T HN 0.030 nan 8.240 nan 0.000 0.424 92 I N 1.608 122.175 120.570 -0.006 0.000 2.142 92 I HA -0.123 4.046 4.170 -0.001 0.000 0.240 92 I C 2.702 178.812 176.117 -0.012 0.000 1.078 92 I CA 0.903 62.218 61.300 0.025 0.000 1.343 92 I CB -1.453 36.584 38.000 0.062 0.000 1.046 92 I HN 0.150 nan 8.210 nan 0.000 0.405 93 S N 0.175 115.859 115.700 -0.027 0.000 2.413 93 S HA -0.197 4.272 4.470 -0.001 0.000 0.237 93 S C 2.081 176.627 174.600 -0.090 0.000 1.044 93 S CA 1.837 60.027 58.200 -0.016 0.000 1.024 93 S CB -0.550 62.626 63.200 -0.040 0.000 0.829 93 S HN 0.534 nan 8.310 nan 0.000 0.475 94 V N -0.216 119.602 119.914 -0.159 0.000 2.825 94 V HA 0.151 4.270 4.120 -0.001 0.000 0.246 94 V C 1.664 177.392 176.094 -0.609 0.000 1.068 94 V CA 0.669 62.768 62.300 -0.335 0.000 1.088 94 V CB -0.481 31.175 31.823 -0.278 0.000 0.733 94 V HN 0.422 nan 8.190 nan 0.000 0.468 95 I N 2.677 123.048 120.570 -0.333 0.000 2.676 95 I HA -0.082 4.088 4.170 -0.001 0.000 0.259 95 I C 2.586 178.606 176.117 -0.162 0.000 1.194 95 I CA 1.783 62.916 61.300 -0.279 0.000 1.473 95 I CB -1.137 36.877 38.000 0.023 0.000 1.096 95 I HN 0.637 nan 8.210 nan 0.000 0.443 96 S N 0.096 115.727 115.700 -0.114 0.000 2.603 96 S HA -0.065 4.404 4.470 -0.001 0.000 0.220 96 S C 1.717 176.300 174.600 -0.028 0.000 0.967 96 S CA 0.766 58.949 58.200 -0.028 0.000 0.920 96 S CB -0.817 62.388 63.200 0.009 0.000 0.773 96 S HN 0.580 nan 8.310 nan 0.000 0.529 97 T N -2.283 112.200 114.554 -0.117 0.000 3.107 97 T HA 0.248 4.597 4.350 -0.001 0.000 0.249 97 T C 0.984 175.799 174.700 0.191 0.000 1.096 97 T CA -0.139 61.953 62.100 -0.013 0.000 1.012 97 T CB -0.353 68.489 68.868 -0.044 0.000 0.977 97 T HN 0.357 nan 8.240 nan 0.000 0.527 98 Y N 1.416 121.737 120.300 0.034 0.000 2.472 98 Y HA 0.479 5.028 4.550 -0.001 0.000 0.288 98 Y C 1.414 177.330 175.900 0.026 0.000 1.154 98 Y CA -0.714 57.404 58.100 0.031 0.000 1.238 98 Y CB -0.287 38.196 38.460 0.038 0.000 1.287 98 Y HN 0.302 nan 8.280 nan 0.000 0.524 99 V N -1.937 118.096 119.914 0.198 0.000 3.204 99 V HA 0.496 4.615 4.120 -0.001 0.000 0.316 99 V C 0.471 176.607 176.094 0.071 0.000 1.160 99 V CA -0.646 61.722 62.300 0.113 0.000 1.044 99 V CB 2.071 33.948 31.823 0.090 0.000 1.136 99 V HN 0.069 nan 8.190 nan 0.000 0.455 100 D N 0.932 121.362 120.400 0.051 0.000 2.301 100 D HA 0.406 5.046 4.640 -0.001 0.000 0.206 100 D C 0.643 176.951 176.300 0.013 0.000 0.979 100 D CA 1.578 55.598 54.000 0.033 0.000 0.874 100 D CB 0.956 41.780 40.800 0.041 0.000 0.968 100 D HN 0.960 nan 8.370 nan 0.000 0.510 101 A N 0.263 123.091 122.820 0.013 0.000 2.572 101 A HA 0.657 4.976 4.320 -0.001 0.000 0.295 101 A C -1.372 176.206 177.584 -0.010 0.000 1.072 101 A CA -0.600 51.436 52.037 -0.002 0.000 0.691 101 A CB 1.445 20.441 19.000 -0.006 0.000 1.291 101 A HN 0.001 nan 8.150 nan 0.000 0.404 102 I N 1.191 121.752 120.570 -0.014 0.000 2.465 102 I HA 0.486 4.655 4.170 -0.001 0.000 0.291 102 I C -0.814 175.239 176.117 -0.107 0.000 1.014 102 I CA -1.010 60.262 61.300 -0.047 0.000 1.093 102 I CB 2.108 40.102 38.000 -0.009 0.000 1.267 102 I HN 0.317 nan 8.210 nan 0.000 0.431 103 V N 7.286 127.079 119.914 -0.202 0.000 2.398 103 V HA 0.583 4.702 4.120 -0.001 0.000 0.286 103 V C -0.101 175.753 176.094 -0.400 0.000 1.026 103 V CA -0.436 61.647 62.300 -0.362 0.000 0.868 103 V CB 1.499 32.990 31.823 -0.554 0.000 0.982 103 V HN 0.776 nan 8.190 nan 0.000 0.443 104 M N 4.496 123.861 119.600 -0.391 0.000 2.421 104 M HA 0.724 5.203 4.480 -0.001 0.000 0.287 104 M C -1.122 174.935 176.300 -0.404 0.000 1.183 104 M CA -0.790 54.283 55.300 -0.378 0.000 0.916 104 M CB 2.443 35.029 32.600 -0.024 0.000 1.701 104 M HN 0.508 nan 8.290 nan 0.000 0.470 105 R N 1.914 122.095 120.500 -0.532 0.000 2.514 105 R HA 0.611 4.950 4.340 -0.001 0.000 0.301 105 R C -1.767 174.600 176.300 0.112 0.000 0.962 105 R CA -0.345 55.601 56.100 -0.258 0.000 0.882 105 R CB 1.256 31.358 30.300 -0.330 0.000 1.143 105 R HN 0.916 nan 8.270 nan 0.000 0.452 106 H N 4.470 123.543 119.070 0.006 0.000 3.029 106 H HA 0.268 4.823 4.556 -0.002 0.000 0.358 106 H C -2.402 172.924 175.328 -0.003 0.000 1.129 106 H CA -1.941 54.123 56.048 0.026 0.000 1.230 106 H CB 2.802 32.513 29.762 -0.085 0.000 1.827 106 H HN 0.451 nan 8.280 nan 0.000 0.530 107 P HA -0.011 nan 4.420 nan 0.000 0.225 107 P C 0.032 177.413 177.300 0.134 0.000 1.156 107 P CA 0.684 63.806 63.100 0.036 0.000 0.787 107 P CB 0.669 32.337 31.700 -0.053 0.000 0.802 108 Q N 0.174 120.183 119.800 0.349 0.000 2.299 108 Q HA 0.185 4.524 4.340 -0.001 0.000 0.246 108 Q C -0.210 175.827 176.000 0.063 0.000 0.935 108 Q CA -0.211 55.689 55.803 0.162 0.000 0.887 108 Q CB 0.385 29.184 28.738 0.102 0.000 1.223 108 Q HN -0.045 nan 8.270 nan 0.000 0.439 109 E N 0.507 120.718 120.200 0.019 0.000 2.376 109 E HA 0.313 4.662 4.350 -0.001 0.000 0.266 109 E C 0.425 176.998 176.600 -0.045 0.000 1.009 109 E CA 1.246 57.644 56.400 -0.004 0.000 0.902 109 E CB 0.560 30.259 29.700 -0.002 0.000 0.972 109 E HN 0.767 nan 8.360 nan 0.000 0.439 110 G N 2.525 111.293 108.800 -0.052 0.000 2.198 110 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 110 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 110 G C 0.935 175.755 174.900 -0.134 0.000 1.025 110 G CA 0.514 45.567 45.100 -0.078 0.000 0.769 110 G HN 0.643 nan 8.290 nan 0.000 0.507 111 A N -0.404 122.297 122.820 -0.199 0.000 1.929 111 A HA 0.464 4.783 4.320 -0.001 0.000 0.216 111 A C 2.766 180.207 177.584 -0.237 0.000 1.176 111 A CA 2.167 53.986 52.037 -0.362 0.000 0.628 111 A CB -0.602 17.924 19.000 -0.790 0.000 0.816 111 A HN 1.767 nan 8.150 nan 0.000 0.444 112 A N 0.054 122.783 122.820 -0.153 0.000 1.930 112 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 112 A C 2.171 179.680 177.584 -0.124 0.000 1.175 112 A CA 1.896 53.868 52.037 -0.108 0.000 0.627 112 A CB -0.396 18.564 19.000 -0.066 0.000 0.815 112 A HN 0.508 nan 8.150 nan 0.000 0.443 113 R N -0.348 120.082 120.500 -0.117 0.000 2.075 113 R HA -0.040 4.299 4.340 -0.001 0.000 0.232 113 R C 1.921 178.138 176.300 -0.138 0.000 1.126 113 R CA 1.584 57.607 56.100 -0.129 0.000 0.963 113 R CB -0.745 29.498 30.300 -0.095 0.000 0.858 113 R HN 0.414 nan 8.270 nan 0.000 0.435 114 L N 0.420 121.579 121.223 -0.106 0.000 1.989 114 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 114 L C 2.268 179.139 176.870 0.002 0.000 1.071 114 L CA 2.304 57.115 54.840 -0.048 0.000 0.749 114 L CB -0.869 41.167 42.059 -0.038 0.000 0.890 114 L HN 0.320 nan 8.230 nan 0.000 0.431 115 A N -1.229 121.575 122.820 -0.027 0.000 1.896 115 A HA -0.359 3.960 4.320 -0.001 0.000 0.220 115 A C 2.291 179.837 177.584 -0.063 0.000 1.206 115 A CA 2.931 54.971 52.037 0.006 0.000 0.647 115 A CB -1.576 17.397 19.000 -0.045 0.000 0.828 115 A HN 0.562 nan 8.150 nan 0.000 0.455 116 T N -0.328 114.079 114.554 -0.245 0.000 2.668 116 T HA -0.280 4.069 4.350 -0.001 0.000 0.265 116 T C 1.647 176.179 174.700 -0.279 0.000 1.041 116 T CA 2.305 64.124 62.100 -0.468 0.000 1.160 116 T CB -0.438 68.123 68.868 -0.512 0.000 0.857 116 T HN 0.730 nan 8.240 nan 0.000 0.455 117 E N -0.784 119.241 120.200 -0.293 0.000 2.338 117 E HA 0.012 4.361 4.350 -0.001 0.000 0.197 117 E C 1.093 177.297 176.600 -0.660 0.000 1.007 117 E CA 0.727 56.834 56.400 -0.489 0.000 0.849 117 E CB 0.002 29.308 29.700 -0.658 0.000 0.774 117 E HN 0.595 nan 8.360 nan 0.000 0.506 118 F N -1.391 118.518 119.950 -0.069 0.000 2.746 118 F HA 0.116 4.642 4.527 -0.001 0.000 0.320 118 F C 1.770 177.550 175.800 -0.035 0.000 1.097 118 F CA -0.172 57.798 58.000 -0.049 0.000 1.195 118 F CB 0.744 39.711 39.000 -0.056 0.000 1.056 118 F HN -0.061 nan 8.300 nan 0.000 0.562 119 S N -0.963 114.795 115.700 0.097 0.000 2.562 119 S HA 0.347 4.817 4.470 -0.001 0.000 0.221 119 S C 1.905 176.544 174.600 0.065 0.000 0.975 119 S CA 0.437 58.688 58.200 0.086 0.000 0.918 119 S CB -0.417 62.848 63.200 0.108 0.000 0.772 119 S HN 0.526 nan 8.310 nan 0.000 0.531 120 G N 3.960 112.785 108.800 0.042 0.000 2.677 120 G HA2 -0.504 3.456 3.960 -0.001 0.000 0.321 120 G HA3 -0.504 3.456 3.960 -0.001 0.000 0.321 120 G C 0.818 175.737 174.900 0.031 0.000 1.181 120 G CA 0.695 45.809 45.100 0.023 0.000 0.965 120 G HN 0.670 nan 8.290 nan 0.000 0.548 121 N N 0.698 119.405 118.700 0.012 0.000 2.395 121 N HA 0.124 4.863 4.740 -0.001 0.000 0.175 121 N C 1.084 176.567 175.510 -0.045 0.000 1.029 121 N CA 1.124 54.160 53.050 -0.022 0.000 0.897 121 N CB -0.363 38.104 38.487 -0.033 0.000 0.991 121 N HN 0.645 nan 8.380 nan 0.000 0.441 122 V N 3.650 123.564 119.914 0.000 0.000 2.529 122 V HA 0.148 4.267 4.120 -0.001 0.000 0.292 122 V C -2.087 174.028 176.094 0.035 0.000 1.028 122 V CA -0.978 61.320 62.300 -0.003 0.000 1.074 122 V CB 0.694 32.532 31.823 0.026 0.000 0.958 122 V HN 0.145 nan 8.190 nan 0.000 0.481 123 P HA 0.286 nan 4.420 nan 0.000 0.278 123 P C -0.663 176.727 177.300 0.151 0.000 1.238 123 P CA -0.076 62.950 63.100 -0.123 0.000 0.794 123 P CB 1.134 32.699 31.700 -0.226 0.000 0.955 124 V N 2.620 122.803 119.914 0.450 0.000 2.667 124 V HA 0.666 4.786 4.120 -0.001 0.000 0.308 124 V C -1.203 174.958 176.094 0.111 0.000 1.048 124 V CA -0.866 61.534 62.300 0.166 0.000 0.928 124 V CB 1.293 33.150 31.823 0.057 0.000 1.004 124 V HN 0.200 nan 8.190 nan 0.000 0.444 125 L N 4.227 125.451 121.223 0.002 0.000 2.365 125 L HA 0.515 4.854 4.340 -0.001 0.000 0.273 125 L C 0.132 176.982 176.870 -0.033 0.000 1.000 125 L CA -0.128 54.715 54.840 0.006 0.000 0.819 125 L CB 1.770 43.820 42.059 -0.014 0.000 1.284 125 L HN 0.857 nan 8.230 nan 0.000 0.418 126 N N 1.588 120.313 118.700 0.042 0.000 2.408 126 N HA 0.381 5.120 4.740 -0.001 0.000 0.257 126 N C 0.209 175.795 175.510 0.126 0.000 1.064 126 N CA -0.024 53.051 53.050 0.042 0.000 0.952 126 N CB 1.193 39.719 38.487 0.065 0.000 1.093 126 N HN 0.803 nan 8.380 nan 0.000 0.490 127 A N 2.887 125.725 122.820 0.029 0.000 2.387 127 A HA 0.402 4.721 4.320 -0.001 0.000 0.234 127 A C 0.615 178.173 177.584 -0.044 0.000 1.253 127 A CA 0.122 52.224 52.037 0.109 0.000 0.894 127 A CB -0.010 18.883 19.000 -0.179 0.000 0.963 127 A HN 0.772 nan 8.150 nan 0.000 0.508 128 G N 1.270 110.006 108.800 -0.106 0.000 2.789 128 G HA2 0.240 4.199 3.960 -0.001 0.000 0.353 128 G HA3 0.240 4.199 3.960 -0.001 0.000 0.353 128 G C -1.242 173.617 174.900 -0.068 0.000 1.220 128 G CA -0.240 44.722 45.100 -0.230 0.000 1.204 128 G HN 0.432 nan 8.290 nan 0.000 0.574 129 D N 1.959 122.347 120.400 -0.019 0.000 2.505 129 D HA 0.555 5.194 4.640 -0.001 0.000 0.242 129 D C 1.238 177.556 176.300 0.029 0.000 1.136 129 D CA 0.485 54.493 54.000 0.014 0.000 0.954 129 D CB 0.506 41.302 40.800 -0.007 0.000 1.002 129 D HN 1.768 nan 8.370 nan 0.000 0.512 130 G N 2.365 111.191 108.800 0.043 0.000 2.547 130 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.271 130 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.271 130 G C 0.759 175.683 174.900 0.040 0.000 1.209 130 G CA 0.506 45.633 45.100 0.045 0.000 0.959 130 G HN 1.052 nan 8.290 nan 0.000 0.563 131 S N 0.432 116.166 115.700 0.057 0.000 2.631 131 S HA 0.131 4.600 4.470 -0.001 0.000 0.217 131 S C 1.344 176.002 174.600 0.096 0.000 0.958 131 S CA 1.073 59.323 58.200 0.084 0.000 0.920 131 S CB -0.138 63.127 63.200 0.108 0.000 0.776 131 S HN 0.849 nan 8.310 nan 0.000 0.517 132 N N 0.494 119.237 118.700 0.071 0.000 2.236 132 N HA 0.030 4.769 4.740 -0.001 0.000 0.195 132 N C 0.070 175.637 175.510 0.094 0.000 1.048 132 N CA 0.398 53.489 53.050 0.069 0.000 0.927 132 N CB 0.255 38.763 38.487 0.034 0.000 1.112 132 N HN 0.284 nan 8.380 nan 0.000 0.482 133 Q N -0.351 119.499 119.800 0.085 0.000 2.399 133 Q HA 0.253 4.593 4.340 -0.001 0.000 0.276 133 Q C -1.370 174.736 176.000 0.176 0.000 1.098 133 Q CA -0.297 55.579 55.803 0.122 0.000 0.827 133 Q CB 1.880 30.675 28.738 0.094 0.000 1.386 133 Q HN 0.548 nan 8.270 nan 0.000 0.443 134 H N 0.937 120.062 119.070 0.093 0.000 2.826 134 H HA 0.159 4.715 4.556 -0.001 0.000 0.255 134 H C -2.031 173.367 175.328 0.118 0.000 1.427 134 H CA -1.484 54.631 56.048 0.112 0.000 1.521 134 H CB 1.245 31.079 29.762 0.120 0.000 1.934 134 H HN 0.292 nan 8.280 nan 0.000 0.644 135 P HA -0.152 nan 4.420 nan 0.000 0.214 135 P C 1.790 179.136 177.300 0.078 0.000 1.162 135 P CA 1.924 65.103 63.100 0.132 0.000 0.874 135 P CB 0.047 31.831 31.700 0.141 0.000 0.784 136 T N -3.140 111.480 114.554 0.109 0.000 2.977 136 T HA -0.166 4.183 4.350 -0.001 0.000 0.271 136 T C 1.918 176.563 174.700 -0.092 0.000 1.105 136 T CA 0.913 63.043 62.100 0.050 0.000 1.116 136 T CB -0.715 68.245 68.868 0.153 0.000 0.878 136 T HN -0.018 nan 8.240 nan 0.000 0.509 137 Q N 0.903 120.528 119.800 -0.292 0.000 2.020 137 Q HA -0.042 4.297 4.340 -0.001 0.000 0.198 137 Q C 2.526 178.483 176.000 -0.072 0.000 0.974 137 Q CA 1.800 57.415 55.803 -0.313 0.000 0.829 137 Q CB -0.826 27.532 28.738 -0.633 0.000 0.894 137 Q HN 0.573 nan 8.270 nan 0.000 0.433 138 T N 1.963 116.492 114.554 -0.042 0.000 2.833 138 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 138 T C 1.970 176.704 174.700 0.057 0.000 1.054 138 T CA 0.719 62.836 62.100 0.028 0.000 1.135 138 T CB -0.138 68.757 68.868 0.045 0.000 0.869 138 T HN 0.184 nan 8.240 nan 0.000 0.466 139 L N 0.767 122.022 121.223 0.054 0.000 2.056 139 L HA -0.045 4.294 4.340 -0.001 0.000 0.207 139 L C 2.286 179.219 176.870 0.106 0.000 1.078 139 L CA 1.085 55.972 54.840 0.080 0.000 0.749 139 L CB -0.551 41.543 42.059 0.057 0.000 0.901 139 L HN 0.360 nan 8.230 nan 0.000 0.433 140 L N -3.797 117.471 121.223 0.075 0.000 2.552 140 L HA 0.058 4.397 4.340 -0.001 0.000 0.227 140 L C 1.590 178.582 176.870 0.202 0.000 1.146 140 L CA 1.137 56.060 54.840 0.138 0.000 0.858 140 L CB -0.562 41.536 42.059 0.064 0.000 0.969 140 L HN 0.012 nan 8.230 nan 0.000 0.451 141 D N 0.720 121.213 120.400 0.156 0.000 2.110 141 D HA -0.064 4.575 4.640 -0.001 0.000 0.202 141 D C 2.299 178.679 176.300 0.134 0.000 0.975 141 D CA 1.431 55.531 54.000 0.167 0.000 0.839 141 D CB -0.130 40.735 40.800 0.108 0.000 0.996 141 D HN 0.389 nan 8.370 nan 0.000 0.464 142 L N 0.195 121.479 121.223 0.103 0.000 1.989 142 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 142 L C 2.491 179.422 176.870 0.101 0.000 1.071 142 L CA 1.045 55.919 54.840 0.057 0.000 0.749 142 L CB -0.478 41.619 42.059 0.063 0.000 0.890 142 L HN -0.011 nan 8.230 nan 0.000 0.431 143 F N 0.819 120.794 119.950 0.042 0.000 2.043 143 F HA -0.345 4.181 4.527 -0.001 0.000 0.297 143 F C 2.534 178.381 175.800 0.078 0.000 1.118 143 F CA 2.460 60.496 58.000 0.060 0.000 1.202 143 F CB -0.431 38.624 39.000 0.092 0.000 0.965 143 F HN -0.004 nan 8.300 nan 0.000 0.482 144 T N 1.707 116.339 114.554 0.131 0.000 2.665 144 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 144 T C 2.023 176.721 174.700 -0.004 0.000 1.035 144 T CA 2.113 64.267 62.100 0.089 0.000 1.151 144 T CB -0.630 68.412 68.868 0.289 0.000 0.862 144 T HN 0.335 nan 8.240 nan 0.000 0.438 145 I N 1.494 122.071 120.570 0.012 0.000 2.264 145 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 145 I C 2.867 178.907 176.117 -0.129 0.000 1.111 145 I CA 1.743 63.014 61.300 -0.048 0.000 1.382 145 I CB -0.460 37.510 38.000 -0.050 0.000 1.060 145 I HN 0.435 nan 8.210 nan 0.000 0.418 146 Q N 0.881 120.587 119.800 -0.157 0.000 2.123 146 Q HA -0.186 4.153 4.340 -0.001 0.000 0.196 146 Q C 2.052 177.913 176.000 -0.231 0.000 0.958 146 Q CA 1.199 56.892 55.803 -0.185 0.000 0.841 146 Q CB -0.417 28.228 28.738 -0.154 0.000 0.915 146 Q HN 0.421 nan 8.270 nan 0.000 0.455 147 E N 0.318 120.308 120.200 -0.349 0.000 2.160 147 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 147 E C 1.455 177.915 176.600 -0.233 0.000 0.991 147 E CA 1.882 58.060 56.400 -0.369 0.000 0.810 147 E CB 0.103 29.470 29.700 -0.555 0.000 0.742 147 E HN 0.707 nan 8.360 nan 0.000 0.466 148 T N -3.247 111.164 114.554 -0.238 0.000 3.044 148 T HA 0.093 4.442 4.350 -0.001 0.000 0.250 148 T C 1.593 176.142 174.700 -0.253 0.000 1.081 148 T CA 0.181 62.091 62.100 -0.317 0.000 1.040 148 T CB 0.387 68.952 68.868 -0.506 0.000 0.962 148 T HN -0.038 nan 8.240 nan 0.000 0.506 149 Q N -0.081 119.602 119.800 -0.196 0.000 2.342 149 Q HA 0.470 4.809 4.340 -0.001 0.000 0.261 149 Q C 1.678 177.596 176.000 -0.136 0.000 0.841 149 Q CA 0.870 56.576 55.803 -0.162 0.000 0.969 149 Q CB 0.816 29.464 28.738 -0.149 0.000 1.136 149 Q HN 0.595 nan 8.270 nan 0.000 0.528 150 G N 0.772 109.490 108.800 -0.136 0.000 2.213 150 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.236 150 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.236 150 G C -0.027 174.815 174.900 -0.096 0.000 0.991 150 G CA 0.173 45.209 45.100 -0.107 0.000 0.629 150 G HN 0.278 nan 8.290 nan 0.000 0.517 151 R N -1.247 119.183 120.500 -0.116 0.000 2.774 151 R HA 0.777 5.116 4.340 -0.001 0.000 0.272 151 R C -0.158 176.031 176.300 -0.184 0.000 1.000 151 R CA -1.162 54.868 56.100 -0.115 0.000 0.906 151 R CB 0.889 31.135 30.300 -0.090 0.000 1.227 151 R HN 0.024 nan 8.270 nan 0.000 0.468 152 L N 0.587 121.656 121.223 -0.256 0.000 2.769 152 L HA 0.374 4.713 4.340 -0.001 0.000 0.240 152 L C -0.729 175.913 176.870 -0.380 0.000 1.163 152 L CA 0.520 55.049 54.840 -0.518 0.000 0.962 152 L CB -0.465 40.878 42.059 -1.193 0.000 1.258 152 L HN 0.643 nan 8.230 nan 0.000 0.513 153 D N -0.016 120.301 120.400 -0.140 0.000 2.646 153 D HA 0.341 4.980 4.640 -0.001 0.000 0.245 153 D C -0.123 176.135 176.300 -0.070 0.000 1.099 153 D CA -0.220 53.772 54.000 -0.013 0.000 0.849 153 D CB 1.429 42.271 40.800 0.071 0.000 1.448 153 D HN -0.035 nan 8.370 nan 0.000 0.489 154 N N 1.582 120.242 118.700 -0.067 0.000 2.727 154 N HA -0.203 4.536 4.740 -0.001 0.000 0.251 154 N C -0.863 174.533 175.510 -0.190 0.000 1.040 154 N CA 0.464 53.449 53.050 -0.108 0.000 0.712 154 N CB -1.171 37.266 38.487 -0.084 0.000 0.912 154 N HN 0.361 nan 8.380 nan 0.000 0.545 155 L N 0.062 121.155 121.223 -0.217 0.000 2.333 155 L HA 0.386 4.726 4.340 -0.001 0.000 0.269 155 L C 0.649 177.386 176.870 -0.222 0.000 1.010 155 L CA -0.716 53.972 54.840 -0.253 0.000 0.818 155 L CB 1.429 43.362 42.059 -0.210 0.000 1.306 155 L HN 0.171 nan 8.230 nan 0.000 0.430 156 H N 1.395 120.377 119.070 -0.148 0.000 2.821 156 H HA 0.338 4.893 4.556 -0.002 0.000 0.262 156 H C -0.986 174.299 175.328 -0.071 0.000 1.402 156 H CA -0.721 55.270 56.048 -0.094 0.000 1.293 156 H CB 0.443 30.268 29.762 0.104 0.000 1.533 156 H HN 0.162 nan 8.280 nan 0.000 0.528 157 V N 2.080 121.913 119.914 -0.135 0.000 2.347 157 V HA 0.494 4.613 4.120 -0.001 0.000 0.280 157 V C 0.331 176.441 176.094 0.026 0.000 1.021 157 V CA -0.921 61.341 62.300 -0.063 0.000 0.847 157 V CB 1.189 32.926 31.823 -0.143 0.000 0.990 157 V HN 0.692 nan 8.190 nan 0.000 0.444 158 A N 6.613 129.544 122.820 0.185 0.000 2.271 158 A HA 0.875 5.194 4.320 -0.001 0.000 0.317 158 A C -0.376 177.359 177.584 0.252 0.000 1.245 158 A CA -0.514 51.666 52.037 0.239 0.000 0.857 158 A CB 0.627 19.758 19.000 0.218 0.000 1.175 158 A HN 0.847 nan 8.150 nan 0.000 0.512 159 M N 2.693 122.469 119.600 0.293 0.000 2.404 159 M HA 0.570 5.049 4.480 -0.001 0.000 0.338 159 M C -0.678 175.767 176.300 0.242 0.000 1.150 159 M CA -0.631 54.863 55.300 0.324 0.000 1.016 159 M CB 2.071 34.890 32.600 0.365 0.000 1.672 159 M HN 0.494 nan 8.290 nan 0.000 0.448 160 V N 0.081 120.089 119.914 0.157 0.000 3.040 160 V HA 1.049 5.168 4.120 -0.001 0.000 0.312 160 V C 0.250 176.321 176.094 -0.039 0.000 1.115 160 V CA -0.145 62.190 62.300 0.059 0.000 0.998 160 V CB 0.930 32.807 31.823 0.091 0.000 1.042 160 V HN 1.109 nan 8.190 nan 0.000 0.433 161 G N 1.771 110.476 108.800 -0.158 0.000 2.715 161 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.221 161 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.221 161 G C -0.390 174.414 174.900 -0.161 0.000 1.204 161 G CA 0.297 45.296 45.100 -0.170 0.000 1.063 161 G HN 0.990 nan 8.290 nan 0.000 0.586 162 D N 2.175 122.534 120.400 -0.068 0.000 2.713 162 D HA 0.396 5.035 4.640 -0.001 0.000 0.229 162 D C 2.040 178.318 176.300 -0.038 0.000 1.136 162 D CA -0.135 53.860 54.000 -0.009 0.000 1.010 162 D CB -0.676 40.164 40.800 0.067 0.000 1.084 162 D HN 0.409 nan 8.370 nan 0.000 0.495 163 L N 0.701 121.876 121.223 -0.080 0.000 2.549 163 L HA -0.026 4.313 4.340 -0.001 0.000 0.229 163 L C 2.279 179.121 176.870 -0.048 0.000 1.158 163 L CA 0.503 55.282 54.840 -0.102 0.000 0.842 163 L CB -0.088 41.879 42.059 -0.154 0.000 0.952 163 L HN 0.146 nan 8.230 nan 0.000 0.452 164 K N -0.479 119.867 120.400 -0.090 0.000 2.166 164 K HA -0.054 4.266 4.320 -0.001 0.000 0.201 164 K C 1.564 177.989 176.600 -0.291 0.000 1.052 164 K CA 1.101 57.242 56.287 -0.244 0.000 0.969 164 K CB 0.230 32.464 32.500 -0.443 0.000 0.761 164 K HN 0.186 nan 8.250 nan 0.000 0.459 165 Y N -0.750 119.587 120.300 0.063 0.000 2.535 165 Y HA 0.240 4.790 4.550 -0.001 0.000 0.264 165 Y C 1.097 176.976 175.900 -0.035 0.000 1.087 165 Y CA -0.229 57.907 58.100 0.059 0.000 1.285 165 Y CB 0.375 38.852 38.460 0.028 0.000 1.200 165 Y HN -0.080 nan 8.280 nan 0.000 0.514 166 G N 2.419 111.196 108.800 -0.038 0.000 2.469 166 G HA2 0.073 4.032 3.960 -0.001 0.000 0.293 166 G HA3 0.073 4.032 3.960 -0.001 0.000 0.293 166 G C 1.092 175.787 174.900 -0.341 0.000 0.982 166 G CA -0.205 44.817 45.100 -0.130 0.000 1.401 166 G HN 0.466 nan 8.290 nan 0.000 0.453 167 R N 1.616 122.038 120.500 -0.130 0.000 2.115 167 R HA -0.221 4.118 4.340 -0.001 0.000 0.239 167 R C 2.399 178.673 176.300 -0.044 0.000 1.133 167 R CA 2.218 58.286 56.100 -0.053 0.000 0.935 167 R CB -1.530 28.829 30.300 0.097 0.000 0.853 167 R HN 0.492 nan 8.270 nan 0.000 0.433 168 T N -0.881 113.708 114.554 0.057 0.000 2.721 168 T HA -0.149 4.200 4.350 -0.001 0.000 0.268 168 T C 2.064 176.794 174.700 0.051 0.000 1.038 168 T CA 1.580 63.748 62.100 0.113 0.000 1.145 168 T CB -0.665 68.328 68.868 0.209 0.000 0.858 168 T HN 0.146 nan 8.240 nan 0.000 0.459 169 V N 1.343 121.244 119.914 -0.022 0.000 2.548 169 V HA -0.093 4.026 4.120 -0.001 0.000 0.249 169 V C 2.348 178.371 176.094 -0.118 0.000 1.055 169 V CA 1.882 64.150 62.300 -0.053 0.000 1.065 169 V CB -0.582 31.197 31.823 -0.072 0.000 0.681 169 V HN 0.758 nan 8.190 nan 0.000 0.462 170 H N -1.874 117.169 119.070 -0.044 0.000 2.355 170 H HA -0.035 4.520 4.556 -0.002 0.000 0.303 170 H C 2.601 177.887 175.328 -0.069 0.000 1.061 170 H CA 1.092 57.072 56.048 -0.112 0.000 1.368 170 H CB -0.158 29.553 29.762 -0.085 0.000 1.412 170 H HN 0.302 nan 8.280 nan 0.000 0.523 171 S N 0.837 116.598 115.700 0.101 0.000 2.380 171 S HA -0.209 4.260 4.470 -0.001 0.000 0.229 171 S C 2.147 176.765 174.600 0.030 0.000 1.050 171 S CA 1.560 59.805 58.200 0.076 0.000 1.100 171 S CB -0.443 62.810 63.200 0.089 0.000 0.984 171 S HN 0.227 nan 8.310 nan 0.000 0.434 172 L N 1.337 122.545 121.223 -0.025 0.000 2.043 172 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 172 L C 2.334 179.185 176.870 -0.032 0.000 1.075 172 L CA 2.314 57.105 54.840 -0.082 0.000 0.752 172 L CB -1.410 40.470 42.059 -0.298 0.000 0.891 172 L HN 0.332 nan 8.230 nan 0.000 0.432 173 T N -1.415 113.102 114.554 -0.061 0.000 2.737 173 T HA -0.230 4.119 4.350 -0.001 0.000 0.265 173 T C 1.805 176.456 174.700 -0.082 0.000 1.038 173 T CA 1.550 63.565 62.100 -0.141 0.000 1.144 173 T CB -0.184 68.524 68.868 -0.267 0.000 0.866 173 T HN 0.382 nan 8.240 nan 0.000 0.434 174 Q N 0.617 120.397 119.800 -0.033 0.000 2.030 174 Q HA -0.098 4.241 4.340 -0.001 0.000 0.204 174 Q C 2.552 178.598 176.000 0.077 0.000 0.986 174 Q CA 1.826 57.637 55.803 0.013 0.000 0.843 174 Q CB -0.412 28.352 28.738 0.042 0.000 0.904 174 Q HN 0.564 nan 8.270 nan 0.000 0.420 175 A N 0.190 123.074 122.820 0.106 0.000 1.877 175 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 175 A C 1.970 179.730 177.584 0.294 0.000 1.186 175 A CA 1.224 53.370 52.037 0.181 0.000 0.620 175 A CB -0.810 18.288 19.000 0.164 0.000 0.822 175 A HN 0.431 nan 8.150 nan 0.000 0.443 176 L N -0.705 120.669 121.223 0.252 0.000 2.450 176 L HA -0.159 4.180 4.340 -0.001 0.000 0.224 176 L C 2.779 179.889 176.870 0.400 0.000 1.149 176 L CA 0.674 55.709 54.840 0.325 0.000 0.816 176 L CB -0.444 41.801 42.059 0.310 0.000 0.932 176 L HN 0.494 nan 8.230 nan 0.000 0.449 177 A N -0.081 122.915 122.820 0.294 0.000 2.119 177 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 177 A C 2.166 179.856 177.584 0.177 0.000 1.153 177 A CA 0.879 53.053 52.037 0.228 0.000 0.692 177 A CB -0.144 18.924 19.000 0.113 0.000 0.799 177 A HN 0.324 nan 8.150 nan 0.000 0.458 178 K N -1.283 119.226 120.400 0.182 0.000 2.366 178 K HA 0.117 4.436 4.320 -0.001 0.000 0.198 178 K C -0.612 175.894 176.600 -0.157 0.000 1.044 178 K CA 0.252 56.533 56.287 -0.009 0.000 0.973 178 K CB 0.017 32.459 32.500 -0.095 0.000 0.767 178 K HN 0.466 nan 8.250 nan 0.000 0.475 179 F N 1.190 121.172 119.950 0.054 0.000 2.450 179 F HA 0.230 4.756 4.527 -0.002 0.000 0.328 179 F C 0.608 176.428 175.800 0.034 0.000 1.068 179 F CA -1.320 56.701 58.000 0.036 0.000 1.007 179 F CB 0.732 39.747 39.000 0.024 0.000 1.251 179 F HN -0.151 nan 8.300 nan 0.000 0.492 180 D N -0.590 119.926 120.400 0.194 0.000 2.326 180 D HA 0.410 5.049 4.640 -0.001 0.000 0.248 180 D C 0.907 177.248 176.300 0.068 0.000 1.001 180 D CA -0.024 54.039 54.000 0.106 0.000 0.961 180 D CB 1.429 42.267 40.800 0.063 0.000 1.183 180 D HN 0.750 nan 8.370 nan 0.000 0.502 181 G N 0.639 109.461 108.800 0.037 0.000 2.168 181 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.257 181 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.257 181 G C 0.072 174.938 174.900 -0.056 0.000 0.997 181 G CA -0.082 45.015 45.100 -0.005 0.000 0.708 181 G HN 0.444 nan 8.290 nan 0.000 0.520 182 N N 0.202 118.864 118.700 -0.064 0.000 2.479 182 N HA 0.507 5.246 4.740 -0.001 0.000 0.285 182 N C 0.081 175.355 175.510 -0.393 0.000 1.075 182 N CA -0.211 52.698 53.050 -0.235 0.000 0.967 182 N CB 1.208 39.573 38.487 -0.203 0.000 1.137 182 N HN 0.452 nan 8.380 nan 0.000 0.472 183 R N 2.427 122.568 120.500 -0.598 0.000 2.621 183 R HA 0.413 4.752 4.340 -0.001 0.000 0.292 183 R C -1.364 174.295 176.300 -1.068 0.000 0.969 183 R CA -0.441 55.288 56.100 -0.618 0.000 0.887 183 R CB 0.804 30.902 30.300 -0.336 0.000 1.180 183 R HN 0.336 nan 8.270 nan 0.000 0.450 184 F N 3.260 122.896 119.950 -0.525 0.000 2.469 184 F HA 0.420 4.947 4.527 -0.000 0.000 0.332 184 F C -0.552 174.647 175.800 -1.001 0.000 1.103 184 F CA -0.716 56.833 58.000 -0.751 0.000 0.979 184 F CB 1.381 39.870 39.000 -0.851 0.000 1.137 184 F HN 0.362 nan 8.300 nan 0.000 0.463 185 Y N 2.850 122.963 120.300 -0.311 0.000 2.385 185 Y HA 0.415 4.964 4.550 -0.002 0.000 0.341 185 Y C -0.813 174.970 175.900 -0.195 0.000 0.965 185 Y CA -0.928 56.958 58.100 -0.357 0.000 1.180 185 Y CB 0.432 38.641 38.460 -0.419 0.000 1.139 185 Y HN 0.343 nan 8.280 nan 0.000 0.502 186 F N 4.550 124.641 119.950 0.235 0.000 2.335 186 F HA 0.364 4.891 4.527 -0.000 0.000 0.365 186 F C 0.117 176.020 175.800 0.172 0.000 1.122 186 F CA -1.328 56.772 58.000 0.166 0.000 1.151 186 F CB 0.262 39.328 39.000 0.110 0.000 1.282 186 F HN 0.373 nan 8.300 nan 0.000 0.513 187 I N 4.000 124.754 120.570 0.306 0.000 2.377 187 I HA 0.533 4.703 4.170 -0.001 0.000 0.282 187 I C 0.029 176.176 176.117 0.050 0.000 1.091 187 I CA -0.173 61.295 61.300 0.279 0.000 1.207 187 I CB 0.051 38.240 38.000 0.315 0.000 1.429 187 I HN 0.627 nan 8.210 nan 0.000 0.491 188 A N 6.899 129.686 122.820 -0.054 0.000 2.527 188 A HA 0.908 5.227 4.320 -0.001 0.000 0.293 188 A C -2.795 174.610 177.584 -0.298 0.000 1.117 188 A CA -1.648 50.114 52.037 -0.457 0.000 0.723 188 A CB 1.320 20.183 19.000 -0.229 0.000 1.313 188 A HN 0.226 nan 8.150 nan 0.000 0.411 189 P HA 0.100 nan 4.420 nan 0.000 0.268 189 P C -0.134 177.195 177.300 0.048 0.000 1.208 189 P CA 0.133 63.259 63.100 0.043 0.000 0.777 189 P CB 0.558 32.296 31.700 0.063 0.000 0.875 190 D N 1.423 121.884 120.400 0.102 0.000 2.269 190 D HA -0.122 4.517 4.640 -0.001 0.000 0.208 190 D C 1.286 177.617 176.300 0.051 0.000 0.963 190 D CA 1.139 55.183 54.000 0.073 0.000 0.864 190 D CB -0.862 39.988 40.800 0.084 0.000 0.936 190 D HN 0.320 nan 8.370 nan 0.000 0.505 191 A N -0.072 122.788 122.820 0.066 0.000 2.238 191 A HA 0.272 4.592 4.320 -0.001 0.000 0.208 191 A C 1.326 178.956 177.584 0.077 0.000 1.177 191 A CA 0.059 52.140 52.037 0.073 0.000 0.804 191 A CB -0.244 18.811 19.000 0.092 0.000 0.823 191 A HN 0.315 nan 8.150 nan 0.000 0.482 192 L N -0.425 120.820 121.223 0.036 0.000 2.745 192 L HA 0.395 4.734 4.340 -0.001 0.000 0.296 192 L C 0.026 176.858 176.870 -0.065 0.000 1.362 192 L CA -0.309 54.540 54.840 0.014 0.000 0.724 192 L CB 0.589 42.669 42.059 0.036 0.000 1.069 192 L HN 0.278 nan 8.230 nan 0.000 0.535 193 A N 0.445 123.213 122.820 -0.087 0.000 2.299 193 A HA 0.717 5.036 4.320 -0.001 0.000 0.332 193 A C -0.085 177.372 177.584 -0.211 0.000 1.131 193 A CA -0.655 51.310 52.037 -0.120 0.000 0.844 193 A CB 1.133 20.094 19.000 -0.065 0.000 1.251 193 A HN 0.312 nan 8.150 nan 0.000 0.486 194 M N 1.851 121.262 119.600 -0.314 0.000 2.394 194 M HA 0.090 4.570 4.480 -0.001 0.000 0.394 194 M C -2.202 173.806 176.300 -0.486 0.000 1.611 194 M CA -1.219 53.771 55.300 -0.517 0.000 0.941 194 M CB -0.695 31.308 32.600 -0.996 0.000 2.094 194 M HN 0.311 nan 8.290 nan 0.000 0.485 195 P HA -0.045 nan 4.420 nan 0.000 0.267 195 P C -0.142 176.878 177.300 -0.466 0.000 1.201 195 P CA 0.040 62.888 63.100 -0.420 0.000 0.775 195 P CB 0.483 31.931 31.700 -0.420 0.000 0.854 196 Q N 2.716 122.365 119.800 -0.252 0.000 2.167 196 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 196 Q C 1.835 177.702 176.000 -0.223 0.000 0.970 196 Q CA 1.768 57.444 55.803 -0.212 0.000 0.855 196 Q CB -1.018 27.673 28.738 -0.078 0.000 0.911 196 Q HN 0.621 nan 8.270 nan 0.000 0.438 197 Y N -0.719 119.453 120.300 -0.213 0.000 2.128 197 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 197 Y C 1.680 177.444 175.900 -0.227 0.000 1.154 197 Y CA 1.261 59.249 58.100 -0.186 0.000 1.149 197 Y CB -0.716 37.638 38.460 -0.176 0.000 0.976 197 Y HN 0.043 nan 8.280 nan 0.000 0.505 198 I N 0.581 120.472 120.570 -1.131 0.000 2.091 198 I HA -0.299 3.870 4.170 -0.001 0.000 0.239 198 I C 2.370 178.124 176.117 -0.604 0.000 1.061 198 I CA 1.479 62.246 61.300 -0.887 0.000 1.317 198 I CB -1.415 35.964 38.000 -1.036 0.000 1.031 198 I HN 0.350 nan 8.210 nan 0.000 0.401 199 L N 0.761 121.577 121.223 -0.678 0.000 2.129 199 L HA -0.239 4.100 4.340 -0.001 0.000 0.212 199 L C 2.255 178.964 176.870 -0.269 0.000 1.087 199 L CA 1.794 56.209 54.840 -0.709 0.000 0.757 199 L CB -1.376 40.296 42.059 -0.645 0.000 0.896 199 L HN 0.291 nan 8.230 nan 0.000 0.434 200 D N -1.240 119.064 120.400 -0.159 0.000 2.091 200 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 200 D C 2.259 178.562 176.300 0.005 0.000 0.980 200 D CA 1.304 55.298 54.000 -0.011 0.000 0.831 200 D CB -0.160 40.644 40.800 0.007 0.000 0.987 200 D HN 0.362 nan 8.370 nan 0.000 0.460 201 M N 0.532 120.109 119.600 -0.039 0.000 2.144 201 M HA -0.165 4.314 4.480 -0.001 0.000 0.260 201 M C 1.805 178.113 176.300 0.013 0.000 1.067 201 M CA 1.435 56.730 55.300 -0.009 0.000 1.095 201 M CB -0.312 32.273 32.600 -0.024 0.000 1.365 201 M HN -0.052 nan 8.290 nan 0.000 0.406 202 L N 0.068 121.274 121.223 -0.027 0.000 2.127 202 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 202 L C 1.838 178.843 176.870 0.224 0.000 1.089 202 L CA 1.383 56.273 54.840 0.083 0.000 0.757 202 L CB -1.103 40.955 42.059 -0.001 0.000 0.899 202 L HN 0.409 nan 8.230 nan 0.000 0.434 203 D N -0.676 119.864 120.400 0.234 0.000 2.271 203 D HA -0.109 4.530 4.640 -0.001 0.000 0.206 203 D C 2.009 178.388 176.300 0.133 0.000 0.967 203 D CA 0.559 54.701 54.000 0.237 0.000 0.867 203 D CB 0.254 41.217 40.800 0.272 0.000 0.960 203 D HN 0.213 nan 8.370 nan 0.000 0.509 204 E N 0.529 120.787 120.200 0.098 0.000 2.502 204 E HA -0.044 4.305 4.350 -0.001 0.000 0.194 204 E C 1.299 177.936 176.600 0.063 0.000 1.062 204 E CA 0.363 56.804 56.400 0.067 0.000 0.867 204 E CB 0.357 30.086 29.700 0.049 0.000 0.888 204 E HN 0.100 nan 8.360 nan 0.000 0.510 205 K N -1.240 119.209 120.400 0.081 0.000 2.391 205 K HA 0.078 4.397 4.320 -0.001 0.000 0.197 205 K C 0.969 177.624 176.600 0.091 0.000 1.087 205 K CA 0.697 57.032 56.287 0.080 0.000 1.012 205 K CB 1.141 33.693 32.500 0.087 0.000 0.925 205 K HN 0.193 nan 8.250 nan 0.000 0.547 206 G N 1.959 110.824 108.800 0.109 0.000 2.175 206 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.244 206 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.244 206 G C 0.179 175.153 174.900 0.124 0.000 0.982 206 G CA 0.035 45.194 45.100 0.098 0.000 0.641 206 G HN 0.186 nan 8.290 nan 0.000 0.527 207 I N 1.772 122.455 120.570 0.189 0.000 2.634 207 I HA 0.480 4.649 4.170 -0.001 0.000 0.284 207 I C 1.079 177.367 176.117 0.284 0.000 1.124 207 I CA 0.346 61.794 61.300 0.246 0.000 1.417 207 I CB 1.230 39.443 38.000 0.355 0.000 1.396 207 I HN 0.341 nan 8.210 nan 0.000 0.571 208 A N 7.859 130.781 122.820 0.169 0.000 2.331 208 A HA 0.675 4.994 4.320 -0.001 0.000 0.283 208 A C -0.907 176.765 177.584 0.148 0.000 1.142 208 A CA -0.354 51.706 52.037 0.039 0.000 0.812 208 A CB 0.450 19.420 19.000 -0.051 0.000 1.074 208 A HN 0.835 nan 8.150 nan 0.000 0.497 209 W N 1.967 123.248 121.300 -0.030 0.000 3.544 209 W HA 0.514 5.173 4.660 -0.001 0.000 0.326 209 W C -0.505 175.976 176.519 -0.063 0.000 1.137 209 W CA -0.362 56.904 57.345 -0.131 0.000 1.252 209 W CB 0.123 29.542 29.460 -0.069 0.000 1.302 209 W HN 0.862 nan 8.180 nan 0.000 0.467 210 S N 2.902 118.630 115.700 0.047 0.000 2.647 210 S HA 0.879 5.348 4.470 -0.001 0.000 0.284 210 S C -0.754 174.101 174.600 0.424 0.000 1.134 210 S CA -0.885 57.417 58.200 0.170 0.000 1.027 210 S CB 1.980 65.397 63.200 0.361 0.000 1.180 210 S HN 0.559 nan 8.310 nan 0.000 0.521 211 L N 1.472 122.993 121.223 0.496 0.000 2.555 211 L HA 0.416 4.755 4.340 -0.001 0.000 0.264 211 L C -1.716 175.493 176.870 0.564 0.000 0.972 211 L CA -0.472 54.687 54.840 0.532 0.000 0.876 211 L CB 1.576 43.906 42.059 0.452 0.000 1.216 211 L HN 0.714 nan 8.230 nan 0.000 0.415 212 H N 0.684 119.891 119.070 0.227 0.000 2.457 212 H HA 0.342 4.896 4.556 -0.002 0.000 0.335 212 H C 0.946 176.399 175.328 0.208 0.000 1.115 212 H CA -0.738 55.410 56.048 0.167 0.000 1.219 212 H CB 1.929 31.761 29.762 0.117 0.000 1.471 212 H HN 0.508 nan 8.280 nan 0.000 0.491 213 S N 1.451 117.287 115.700 0.227 0.000 2.368 213 S HA -0.105 4.364 4.470 -0.001 0.000 0.225 213 S C 0.888 175.607 174.600 0.200 0.000 1.030 213 S CA 1.019 59.338 58.200 0.198 0.000 0.999 213 S CB -0.020 63.217 63.200 0.063 0.000 0.844 213 S HN 0.680 nan 8.310 nan 0.000 0.459 214 S N -0.627 115.157 115.700 0.140 0.000 2.627 214 S HA 0.623 5.092 4.470 -0.001 0.000 0.283 214 S C 0.640 175.321 174.600 0.136 0.000 1.127 214 S CA -0.930 57.305 58.200 0.059 0.000 0.863 214 S CB 0.861 64.014 63.200 -0.079 0.000 1.121 214 S HN 0.082 nan 8.310 nan 0.000 0.479 215 I N 1.108 121.743 120.570 0.109 0.000 2.202 215 I HA -0.062 4.107 4.170 -0.001 0.000 0.242 215 I C 2.342 178.464 176.117 0.008 0.000 1.091 215 I CA 1.731 63.081 61.300 0.084 0.000 1.368 215 I CB -0.511 37.540 38.000 0.085 0.000 1.058 215 I HN 0.949 nan 8.210 nan 0.000 0.410 216 E N 1.554 121.741 120.200 -0.022 0.000 2.485 216 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 216 E C 1.705 178.273 176.600 -0.053 0.000 1.098 216 E CA 0.404 56.766 56.400 -0.062 0.000 0.878 216 E CB -0.276 29.384 29.700 -0.067 0.000 0.939 216 E HN 0.633 nan 8.360 nan 0.000 0.503 217 E N 0.071 120.261 120.200 -0.017 0.000 2.170 217 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 217 E C 1.604 178.206 176.600 0.002 0.000 0.981 217 E CA 0.907 57.303 56.400 -0.007 0.000 0.830 217 E CB 0.377 30.089 29.700 0.020 0.000 0.775 217 E HN 0.245 nan 8.360 nan 0.000 0.470 218 V N -0.094 119.809 119.914 -0.020 0.000 3.635 218 V HA 0.049 4.168 4.120 -0.001 0.000 0.266 218 V C 1.731 177.678 176.094 -0.245 0.000 1.316 218 V CA 0.737 62.923 62.300 -0.190 0.000 1.060 218 V CB 0.216 31.770 31.823 -0.448 0.000 0.820 218 V HN 0.326 nan 8.190 nan 0.000 0.447 219 M N 2.198 121.702 119.600 -0.161 0.000 2.422 219 M HA -0.330 4.149 4.480 -0.001 0.000 0.252 219 M C 1.873 178.081 176.300 -0.155 0.000 1.058 219 M CA 3.094 58.300 55.300 -0.156 0.000 1.060 219 M CB -1.058 31.438 32.600 -0.173 0.000 1.305 219 M HN 0.390 nan 8.290 nan 0.000 0.435 220 A N -1.672 121.061 122.820 -0.143 0.000 2.168 220 A HA -0.052 4.267 4.320 -0.001 0.000 0.215 220 A C 1.839 179.371 177.584 -0.087 0.000 1.152 220 A CA 1.348 53.323 52.037 -0.104 0.000 0.716 220 A CB -0.626 18.325 19.000 -0.082 0.000 0.794 220 A HN 0.658 nan 8.150 nan 0.000 0.465 221 E N -0.073 120.033 120.200 -0.156 0.000 2.463 221 E HA 0.124 4.473 4.350 -0.001 0.000 0.193 221 E C -0.098 176.488 176.600 -0.022 0.000 1.041 221 E CA 0.306 56.607 56.400 -0.164 0.000 0.879 221 E CB 0.488 29.947 29.700 -0.402 0.000 0.997 221 E HN 0.507 nan 8.360 nan 0.000 0.478 222 V N -2.126 117.796 119.914 0.013 0.000 2.769 222 V HA 0.390 4.509 4.120 -0.001 0.000 0.312 222 V C 0.478 176.631 176.094 0.099 0.000 1.061 222 V CA -0.807 61.571 62.300 0.131 0.000 0.931 222 V CB 2.225 34.086 31.823 0.062 0.000 1.010 222 V HN -0.226 nan 8.190 nan 0.000 0.433 223 D N 2.103 122.569 120.400 0.109 0.000 2.290 223 D HA 0.219 4.858 4.640 -0.001 0.000 0.224 223 D C 0.424 176.739 176.300 0.025 0.000 0.967 223 D CA 1.164 55.179 54.000 0.025 0.000 0.893 223 D CB 0.545 41.323 40.800 -0.037 0.000 1.037 223 D HN 0.377 nan 8.370 nan 0.000 0.477 224 I N 1.779 122.377 120.570 0.047 0.000 2.404 224 I HA 0.220 4.389 4.170 -0.001 0.000 0.293 224 I C -0.503 175.690 176.117 0.126 0.000 0.992 224 I CA -0.861 60.483 61.300 0.074 0.000 1.149 224 I CB 1.968 40.006 38.000 0.064 0.000 1.315 224 I HN -0.099 nan 8.210 nan 0.000 0.446 225 L N 8.524 129.835 121.223 0.147 0.000 2.287 225 L HA 0.382 4.722 4.340 -0.001 0.000 0.287 225 L C -1.449 175.557 176.870 0.226 0.000 1.022 225 L CA -0.428 54.509 54.840 0.162 0.000 0.814 225 L CB 0.998 43.120 42.059 0.104 0.000 1.217 225 L HN 0.420 nan 8.230 nan 0.000 0.420 226 Y N 6.233 126.584 120.300 0.084 0.000 2.587 226 Y HA 0.464 5.013 4.550 -0.002 0.000 0.328 226 Y C -0.435 175.472 175.900 0.012 0.000 0.980 226 Y CA -0.861 57.277 58.100 0.063 0.000 1.272 226 Y CB 0.983 39.489 38.460 0.077 0.000 1.094 226 Y HN 0.469 nan 8.280 nan 0.000 0.503 227 M N 5.692 125.105 119.600 -0.311 0.000 2.135 227 M HA 0.203 4.682 4.480 -0.001 0.000 0.345 227 M C -0.269 175.639 176.300 -0.653 0.000 1.340 227 M CA 0.090 55.200 55.300 -0.316 0.000 1.162 227 M CB 0.363 32.858 32.600 -0.175 0.000 1.570 227 M HN 0.523 nan 8.290 nan 0.000 0.454 228 T N 3.137 117.456 114.554 -0.392 0.000 2.889 228 T HA 0.324 4.674 4.350 -0.001 0.000 0.291 228 T C 0.543 175.091 174.700 -0.252 0.000 0.995 228 T CA -0.703 61.170 62.100 -0.378 0.000 1.092 228 T CB 1.623 70.405 68.868 -0.144 0.000 0.954 228 T HN 0.465 nan 8.240 nan 0.000 0.506 229 R N 2.193 122.577 120.500 -0.194 0.000 2.442 229 R HA 0.247 4.586 4.340 -0.001 0.000 0.291 229 R C -0.821 175.506 176.300 0.045 0.000 1.069 229 R CA -0.196 55.920 56.100 0.027 0.000 1.022 229 R CB 0.325 30.714 30.300 0.148 0.000 0.976 229 R HN 0.459 nan 8.270 nan 0.000 0.443 230 V N 5.344 125.318 119.914 0.099 0.000 2.498 230 V HA 0.128 4.247 4.120 -0.001 0.000 0.279 230 V C 0.485 176.666 176.094 0.145 0.000 1.048 230 V CA -0.373 62.010 62.300 0.138 0.000 0.967 230 V CB 1.403 33.351 31.823 0.208 0.000 0.988 230 V HN 0.649 nan 8.190 nan 0.000 0.473 231 Q N 3.350 123.190 119.800 0.067 0.000 2.296 231 Q HA 0.167 4.506 4.340 -0.001 0.000 0.257 231 Q C 0.812 176.718 176.000 -0.156 0.000 0.942 231 Q CA -0.403 55.372 55.803 -0.046 0.000 0.939 231 Q CB 1.852 30.552 28.738 -0.064 0.000 1.198 231 Q HN 0.876 nan 8.270 nan 0.000 0.429 232 K N 2.346 122.457 120.400 -0.482 0.000 2.116 232 K HA -0.171 4.149 4.320 -0.001 0.000 0.203 232 K C 1.212 177.587 176.600 -0.376 0.000 1.052 232 K CA 1.807 57.546 56.287 -0.913 0.000 0.952 232 K CB 0.107 31.576 32.500 -1.719 0.000 0.729 232 K HN 0.487 nan 8.250 nan 0.000 0.446 233 E N 0.804 120.846 120.200 -0.263 0.000 2.265 233 E HA -0.118 4.231 4.350 -0.001 0.000 0.196 233 E C 1.662 178.191 176.600 -0.118 0.000 0.996 233 E CA 0.832 57.139 56.400 -0.155 0.000 0.832 233 E CB -0.186 29.441 29.700 -0.122 0.000 0.756 233 E HN 0.252 nan 8.360 nan 0.000 0.491 234 R N 0.278 120.702 120.500 -0.127 0.000 2.323 234 R HA 0.199 4.538 4.340 -0.001 0.000 0.198 234 R C 0.128 176.400 176.300 -0.046 0.000 0.988 234 R CA 0.338 56.370 56.100 -0.114 0.000 1.041 234 R CB 0.016 30.215 30.300 -0.170 0.000 0.926 234 R HN 0.232 nan 8.270 nan 0.000 0.476 235 L N -0.365 120.841 121.223 -0.028 0.000 2.327 235 L HA 0.300 4.639 4.340 -0.001 0.000 0.258 235 L C -0.576 176.321 176.870 0.044 0.000 1.024 235 L CA -1.166 53.703 54.840 0.048 0.000 0.825 235 L CB 2.148 44.300 42.059 0.156 0.000 1.386 235 L HN -0.155 nan 8.230 nan 0.000 0.417 236 D N 1.590 122.036 120.400 0.076 0.000 2.443 236 D HA 0.078 4.717 4.640 -0.001 0.000 0.239 236 D C -1.671 174.697 176.300 0.115 0.000 1.136 236 D CA -0.997 53.046 54.000 0.072 0.000 0.879 236 D CB 1.357 42.199 40.800 0.069 0.000 1.195 236 D HN 0.169 nan 8.370 nan 0.000 0.443 237 P HA -0.072 nan 4.420 nan 0.000 0.222 237 P C 0.642 178.031 177.300 0.149 0.000 1.147 237 P CA 0.866 64.045 63.100 0.132 0.000 0.790 237 P CB 0.310 32.054 31.700 0.073 0.000 0.780 238 S N -0.297 115.465 115.700 0.103 0.000 2.356 238 S HA -0.118 4.352 4.470 -0.001 0.000 0.219 238 S C 1.966 176.616 174.600 0.084 0.000 1.036 238 S CA 0.694 58.941 58.200 0.079 0.000 0.965 238 S CB -0.952 62.281 63.200 0.055 0.000 0.864 238 S HN 0.254 nan 8.310 nan 0.000 0.471 239 E N 0.771 121.030 120.200 0.098 0.000 2.058 239 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 239 E C 1.904 178.582 176.600 0.131 0.000 0.997 239 E CA 1.172 57.633 56.400 0.102 0.000 0.801 239 E CB -0.329 29.433 29.700 0.104 0.000 0.746 239 E HN 0.671 nan 8.360 nan 0.000 0.450 240 Y N 0.150 120.479 120.300 0.048 0.000 2.384 240 Y HA -0.147 4.403 4.550 -0.001 0.000 0.289 240 Y C 1.638 177.574 175.900 0.060 0.000 1.152 240 Y CA 1.407 59.540 58.100 0.055 0.000 1.258 240 Y CB 0.017 38.502 38.460 0.041 0.000 0.979 240 Y HN 0.123 nan 8.280 nan 0.000 0.549 241 A N -0.725 122.061 122.820 -0.057 0.000 2.460 241 A HA 0.173 4.492 4.320 -0.001 0.000 0.258 241 A C 1.273 178.819 177.584 -0.064 0.000 1.300 241 A CA 0.059 52.025 52.037 -0.120 0.000 0.913 241 A CB -0.307 18.686 19.000 -0.011 0.000 1.031 241 A HN 0.442 nan 8.150 nan 0.000 0.512 242 N N -0.383 118.298 118.700 -0.032 0.000 2.428 242 N HA -0.026 4.713 4.740 -0.001 0.000 0.181 242 N C 1.579 177.079 175.510 -0.016 0.000 1.028 242 N CA 1.865 54.911 53.050 -0.007 0.000 0.877 242 N CB 0.333 38.836 38.487 0.028 0.000 1.064 242 N HN 0.282 nan 8.380 nan 0.000 0.434 243 V N 0.143 120.063 119.914 0.009 0.000 3.125 243 V HA 0.113 4.233 4.120 -0.001 0.000 0.249 243 V C 2.189 178.265 176.094 -0.029 0.000 1.113 243 V CA 0.306 62.625 62.300 0.032 0.000 1.106 243 V CB -0.411 31.545 31.823 0.221 0.000 0.768 243 V HN 0.128 nan 8.190 nan 0.000 0.468 244 K N 2.048 122.419 120.400 -0.048 0.000 2.097 244 K HA -0.405 3.914 4.320 -0.001 0.000 0.223 244 K C 2.070 178.613 176.600 -0.096 0.000 1.049 244 K CA 2.828 59.043 56.287 -0.121 0.000 0.956 244 K CB -0.735 31.574 32.500 -0.318 0.000 0.746 244 K HN 0.521 nan 8.250 nan 0.000 0.461 245 A N 0.391 123.138 122.820 -0.122 0.000 1.997 245 A HA -0.224 4.095 4.320 -0.001 0.000 0.221 245 A C 1.867 179.351 177.584 -0.167 0.000 1.172 245 A CA 2.083 54.050 52.037 -0.117 0.000 0.645 245 A CB -0.364 18.574 19.000 -0.103 0.000 0.813 245 A HN 0.629 nan 8.150 nan 0.000 0.454 246 Q N -2.429 117.177 119.800 -0.324 0.000 2.189 246 Q HA 0.356 4.695 4.340 -0.001 0.000 0.221 246 Q C -0.689 174.891 176.000 -0.700 0.000 0.848 246 Q CA -0.060 55.450 55.803 -0.488 0.000 1.007 246 Q CB 0.190 28.585 28.738 -0.573 0.000 1.116 246 Q HN 0.549 nan 8.270 nan 0.000 0.481 247 F N -1.532 118.413 119.950 -0.009 0.000 2.837 247 F HA 0.303 4.829 4.527 -0.002 0.000 0.328 247 F C -0.322 175.477 175.800 -0.002 0.000 1.173 247 F CA -0.499 57.503 58.000 0.004 0.000 1.160 247 F CB 0.846 39.852 39.000 0.010 0.000 1.115 247 F HN -0.205 nan 8.300 nan 0.000 0.512 248 V N 1.983 121.958 119.914 0.102 0.000 2.547 248 V HA 0.487 4.606 4.120 -0.001 0.000 0.299 248 V C -0.704 175.419 176.094 0.048 0.000 1.040 248 V CA -0.837 61.502 62.300 0.065 0.000 0.913 248 V CB 2.398 34.237 31.823 0.027 0.000 0.992 248 V HN -0.015 nan 8.190 nan 0.000 0.449 249 L N 6.059 127.308 121.223 0.044 0.000 2.329 249 L HA 0.723 5.062 4.340 -0.001 0.000 0.279 249 L C -0.298 176.592 176.870 0.034 0.000 1.014 249 L CA -0.094 54.768 54.840 0.037 0.000 0.814 249 L CB 1.459 43.542 42.059 0.039 0.000 1.257 249 L HN 0.661 nan 8.230 nan 0.000 0.424 250 R N 3.110 123.633 120.500 0.038 0.000 2.698 250 R HA 0.632 4.971 4.340 -0.001 0.000 0.275 250 R C 0.636 176.973 176.300 0.061 0.000 1.001 250 R CA -0.217 55.911 56.100 0.048 0.000 0.896 250 R CB 1.564 31.888 30.300 0.040 0.000 1.218 250 R HN 0.728 nan 8.270 nan 0.000 0.462 251 A N 0.959 123.825 122.820 0.077 0.000 2.042 251 A HA -0.232 4.087 4.320 -0.001 0.000 0.222 251 A C 1.972 179.623 177.584 0.111 0.000 1.167 251 A CA 2.444 54.538 52.037 0.097 0.000 0.649 251 A CB -0.548 18.510 19.000 0.097 0.000 0.809 251 A HN 0.724 nan 8.150 nan 0.000 0.457 252 S N -0.293 115.472 115.700 0.109 0.000 2.474 252 S HA -0.119 4.351 4.470 -0.001 0.000 0.235 252 S C 1.070 175.808 174.600 0.230 0.000 0.997 252 S CA 1.247 59.549 58.200 0.169 0.000 0.949 252 S CB -0.459 62.804 63.200 0.104 0.000 0.766 252 S HN 0.578 nan 8.310 nan 0.000 0.517 253 D N 0.780 121.229 120.400 0.080 0.000 2.347 253 D HA 0.084 4.723 4.640 -0.001 0.000 0.213 253 D C 1.274 177.466 176.300 -0.181 0.000 0.985 253 D CA 0.202 54.182 54.000 -0.033 0.000 0.879 253 D CB 0.049 40.834 40.800 -0.025 0.000 0.919 253 D HN 0.351 nan 8.370 nan 0.000 0.526 254 L N 1.361 122.527 121.223 -0.096 0.000 2.446 254 L HA -0.032 4.307 4.340 -0.001 0.000 0.219 254 L C 2.225 179.008 176.870 -0.145 0.000 1.116 254 L CA 0.787 55.541 54.840 -0.143 0.000 0.844 254 L CB -0.832 41.217 42.059 -0.017 0.000 0.970 254 L HN 0.228 nan 8.230 nan 0.000 0.457 255 H N 0.037 119.099 119.070 -0.014 0.000 2.319 255 H HA -0.126 4.428 4.556 -0.002 0.000 0.299 255 H C 1.088 176.409 175.328 -0.011 0.000 1.092 255 H CA 1.624 57.675 56.048 0.005 0.000 1.302 255 H CB -0.776 28.991 29.762 0.008 0.000 1.373 255 H HN 0.388 nan 8.280 nan 0.000 0.497 256 N N 2.246 120.720 118.700 -0.377 0.000 2.550 256 N HA 0.060 4.799 4.740 -0.001 0.000 0.186 256 N C 0.716 176.142 175.510 -0.139 0.000 1.110 256 N CA 0.645 53.590 53.050 -0.177 0.000 0.912 256 N CB -0.335 38.012 38.487 -0.233 0.000 0.968 256 N HN 0.476 nan 8.380 nan 0.000 0.448 257 A N 1.042 123.751 122.820 -0.186 0.000 2.407 257 A HA 0.262 4.581 4.320 -0.001 0.000 0.248 257 A C 0.332 177.861 177.584 -0.091 0.000 1.082 257 A CA -0.513 51.407 52.037 -0.196 0.000 0.785 257 A CB 0.389 19.154 19.000 -0.393 0.000 1.020 257 A HN 0.254 nan 8.150 nan 0.000 0.489 258 K N 0.798 121.168 120.400 -0.050 0.000 2.187 258 K HA 0.362 4.682 4.320 -0.001 0.000 0.247 258 K C 1.079 177.753 176.600 0.123 0.000 1.019 258 K CA 0.408 56.709 56.287 0.023 0.000 0.893 258 K CB 0.364 32.874 32.500 0.016 0.000 1.025 258 K HN 0.663 nan 8.250 nan 0.000 0.500 259 A N 1.322 124.208 122.820 0.109 0.000 2.132 259 A HA -0.094 4.225 4.320 -0.001 0.000 0.213 259 A C 1.535 179.149 177.584 0.049 0.000 1.154 259 A CA 0.669 52.784 52.037 0.131 0.000 0.753 259 A CB -0.619 18.401 19.000 0.034 0.000 0.826 259 A HN 0.883 nan 8.150 nan 0.000 0.469 260 N N -0.483 118.228 118.700 0.018 0.000 2.453 260 N HA -0.074 4.665 4.740 -0.001 0.000 0.183 260 N C 0.836 176.327 175.510 -0.032 0.000 1.041 260 N CA 0.411 53.436 53.050 -0.042 0.000 0.900 260 N CB -0.231 38.225 38.487 -0.052 0.000 0.961 260 N HN 0.445 nan 8.380 nan 0.000 0.443 261 M N 1.520 121.162 119.600 0.070 0.000 2.185 261 M HA 0.147 4.626 4.480 -0.001 0.000 0.357 261 M C -0.895 175.518 176.300 0.188 0.000 1.260 261 M CA 0.196 55.550 55.300 0.089 0.000 1.124 261 M CB 0.727 33.341 32.600 0.024 0.000 1.600 261 M HN -0.095 nan 8.290 nan 0.000 0.467 262 K N 4.276 124.722 120.400 0.076 0.000 2.378 262 K HA 0.496 4.815 4.320 -0.001 0.000 0.252 262 K C -1.430 175.277 176.600 0.177 0.000 0.931 262 K CA -0.685 55.660 56.287 0.097 0.000 0.794 262 K CB 2.449 34.891 32.500 -0.097 0.000 1.181 262 K HN 0.531 nan 8.250 nan 0.000 0.425 263 V N 4.878 124.951 119.914 0.266 0.000 2.364 263 V HA 0.375 4.495 4.120 -0.001 0.000 0.272 263 V C 0.102 176.431 176.094 0.391 0.000 1.036 263 V CA -0.770 61.702 62.300 0.287 0.000 0.880 263 V CB 0.372 32.375 31.823 0.301 0.000 0.991 263 V HN 0.510 nan 8.190 nan 0.000 0.460 264 L N 3.608 125.016 121.223 0.308 0.000 2.319 264 L HA 0.803 5.142 4.340 -0.001 0.000 0.267 264 L C -0.456 176.455 176.870 0.068 0.000 1.011 264 L CA -0.774 54.249 54.840 0.304 0.000 0.818 264 L CB 1.936 44.206 42.059 0.352 0.000 1.316 264 L HN 0.571 nan 8.230 nan 0.000 0.432 265 H N 0.753 119.766 119.070 -0.094 0.000 3.029 265 H HA 0.312 4.867 4.556 -0.002 0.000 0.358 265 H C -2.677 172.570 175.328 -0.135 0.000 1.129 265 H CA -1.739 54.141 56.048 -0.280 0.000 1.230 265 H CB 3.160 32.738 29.762 -0.307 0.000 1.827 265 H HN 0.261 nan 8.280 nan 0.000 0.530 266 P HA 0.051 nan 4.420 nan 0.000 0.226 266 P C 0.004 177.464 177.300 0.267 0.000 1.153 266 P CA 0.418 63.632 63.100 0.191 0.000 0.777 266 P CB 0.466 32.249 31.700 0.138 0.000 0.794 267 L N -3.175 118.319 121.223 0.452 0.000 0.585 267 L HA -0.111 4.228 4.340 -0.001 0.000 0.356 267 L C -2.230 174.733 176.870 0.155 0.000 0.973 267 L CA -0.827 54.077 54.840 0.106 0.000 1.223 267 L CB -1.557 40.541 42.059 0.065 0.000 0.012 267 L HN 0.029 nan 8.230 nan 0.000 0.091 268 P HA 0.189 nan 4.420 nan 0.000 0.274 268 P C -1.291 175.918 177.300 -0.152 0.000 1.231 268 P CA -0.292 62.795 63.100 -0.021 0.000 0.790 268 P CB 0.911 32.623 31.700 0.021 0.000 0.951 269 R N 1.939 122.241 120.500 -0.331 0.000 2.474 269 R HA 0.356 4.695 4.340 -0.001 0.000 0.295 269 R C -0.438 175.795 176.300 -0.111 0.000 0.980 269 R CA -0.560 55.310 56.100 -0.384 0.000 0.934 269 R CB 1.026 30.892 30.300 -0.724 0.000 1.101 269 R HN 0.233 nan 8.270 nan 0.000 0.469 270 V N 1.554 121.459 119.914 -0.014 0.000 2.484 270 V HA -0.053 4.066 4.120 -0.001 0.000 0.236 270 V C 0.636 176.746 176.094 0.027 0.000 1.062 270 V CA 2.049 64.363 62.300 0.024 0.000 1.081 270 V CB -0.265 31.598 31.823 0.066 0.000 0.751 270 V HN 0.997 nan 8.190 nan 0.000 0.484 271 D N -1.907 118.521 120.400 0.048 0.000 2.489 271 D HA -0.077 4.562 4.640 -0.001 0.000 0.343 271 D C 1.432 177.759 176.300 0.045 0.000 1.295 271 D CA 0.541 54.566 54.000 0.043 0.000 0.908 271 D CB -0.747 40.092 40.800 0.064 0.000 1.382 271 D HN 0.433 nan 8.370 nan 0.000 0.468 272 E N 1.575 121.814 120.200 0.064 0.000 2.130 272 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 272 E C 0.522 177.142 176.600 0.033 0.000 0.998 272 E CA 0.738 57.181 56.400 0.072 0.000 0.806 272 E CB 0.030 29.794 29.700 0.107 0.000 0.738 272 E HN 0.415 nan 8.360 nan 0.000 0.459 273 I N 1.843 122.402 120.570 -0.018 0.000 2.354 273 I HA 0.310 4.479 4.170 -0.001 0.000 0.286 273 I C 0.221 176.314 176.117 -0.040 0.000 1.007 273 I CA -0.823 60.439 61.300 -0.064 0.000 1.167 273 I CB 1.600 39.462 38.000 -0.231 0.000 1.320 273 I HN 0.022 nan 8.210 nan 0.000 0.458 274 A N 3.841 126.664 122.820 0.005 0.000 2.507 274 A HA 0.138 4.457 4.320 -0.001 0.000 0.235 274 A C 1.487 179.099 177.584 0.045 0.000 1.070 274 A CA 0.421 52.474 52.037 0.027 0.000 0.768 274 A CB 0.186 19.209 19.000 0.038 0.000 1.011 274 A HN 0.857 nan 8.150 nan 0.000 0.502 275 T N -1.531 113.057 114.554 0.056 0.000 3.085 275 T HA -0.077 4.272 4.350 -0.001 0.000 0.263 275 T C 0.800 175.555 174.700 0.091 0.000 1.127 275 T CA 1.402 63.551 62.100 0.082 0.000 1.103 275 T CB -0.531 68.384 68.868 0.077 0.000 0.921 275 T HN 0.746 nan 8.240 nan 0.000 0.510 276 D N 1.359 121.805 120.400 0.078 0.000 2.317 276 D HA -0.031 4.608 4.640 -0.001 0.000 0.211 276 D C 1.852 178.213 176.300 0.101 0.000 0.966 276 D CA 0.381 54.429 54.000 0.080 0.000 0.876 276 D CB -0.740 40.101 40.800 0.067 0.000 0.927 276 D HN 0.442 nan 8.370 nan 0.000 0.519 277 V N 0.883 120.869 119.914 0.118 0.000 2.626 277 V HA -0.191 3.928 4.120 -0.001 0.000 0.252 277 V C 1.615 177.819 176.094 0.183 0.000 1.067 277 V CA 1.610 64.006 62.300 0.160 0.000 1.081 277 V CB -0.641 31.287 31.823 0.176 0.000 0.686 277 V HN 0.028 nan 8.190 nan 0.000 0.468 278 D N 0.891 121.400 120.400 0.182 0.000 2.172 278 D HA -0.176 4.464 4.640 -0.001 0.000 0.196 278 D C 1.724 178.070 176.300 0.077 0.000 0.999 278 D CA 1.361 55.450 54.000 0.149 0.000 0.856 278 D CB -0.200 40.704 40.800 0.174 0.000 0.934 278 D HN 0.430 nan 8.370 nan 0.000 0.453 279 K N -0.149 120.302 120.400 0.084 0.000 2.684 279 K HA 0.150 4.469 4.320 -0.001 0.000 0.215 279 K C -0.233 176.403 176.600 0.062 0.000 1.073 279 K CA -0.080 56.245 56.287 0.062 0.000 1.197 279 K CB 0.667 33.202 32.500 0.060 0.000 0.955 279 K HN 0.110 nan 8.250 nan 0.000 0.473 280 T N -3.301 111.298 114.554 0.074 0.000 2.841 280 T HA 0.292 4.641 4.350 -0.001 0.000 0.283 280 T C -2.243 172.484 174.700 0.046 0.000 1.000 280 T CA -2.479 59.669 62.100 0.080 0.000 0.977 280 T CB 1.984 70.946 68.868 0.157 0.000 0.979 280 T HN -0.263 nan 8.240 nan 0.000 0.446 281 P HA -0.248 nan 4.420 nan 0.000 0.220 281 P C 1.400 178.637 177.300 -0.106 0.000 1.155 281 P CA 1.538 64.574 63.100 -0.107 0.000 0.880 281 P CB -0.105 31.415 31.700 -0.300 0.000 0.790 282 H N -1.111 118.012 119.070 0.089 0.000 2.489 282 H HA 0.103 4.658 4.556 -0.002 0.000 0.293 282 H C 0.897 176.331 175.328 0.177 0.000 1.066 282 H CA 0.756 56.857 56.048 0.088 0.000 1.305 282 H CB -0.755 29.048 29.762 0.070 0.000 1.386 282 H HN 0.092 nan 8.280 nan 0.000 0.551 283 A N 1.229 124.193 122.820 0.240 0.000 2.526 283 A HA -0.043 4.276 4.320 -0.001 0.000 0.267 283 A C 0.166 177.783 177.584 0.056 0.000 1.095 283 A CA 0.159 52.240 52.037 0.073 0.000 0.775 283 A CB -0.585 18.340 19.000 -0.125 0.000 1.036 283 A HN 0.694 nan 8.150 nan 0.000 0.510 284 W N 4.486 125.622 121.300 -0.272 0.000 1.190 284 W HA 0.183 4.843 4.660 0.000 0.000 0.276 284 W C -0.426 176.030 176.519 -0.105 0.000 0.867 284 W CA -0.233 57.009 57.345 -0.172 0.000 2.129 284 W CB 0.370 29.822 29.460 -0.013 0.000 1.207 284 W HN 1.041 nan 8.180 nan 0.000 0.477 285 Y N -2.380 117.867 120.300 -0.088 0.000 2.389 285 Y HA 0.068 4.617 4.550 -0.002 0.000 0.292 285 Y C 1.901 177.752 175.900 -0.081 0.000 1.117 285 Y CA 0.544 58.578 58.100 -0.110 0.000 1.195 285 Y CB -1.195 37.130 38.460 -0.225 0.000 1.076 285 Y HN -0.244 nan 8.280 nan 0.000 0.548 286 F N 1.476 121.317 119.950 -0.181 0.000 2.146 286 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 286 F C 2.282 177.954 175.800 -0.214 0.000 1.096 286 F CA 0.873 58.779 58.000 -0.156 0.000 1.275 286 F CB -1.127 37.748 39.000 -0.209 0.000 1.008 286 F HN 0.100 nan 8.300 nan 0.000 0.480 287 Q N 0.093 119.744 119.800 -0.249 0.000 2.030 287 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 287 Q C 2.299 178.234 176.000 -0.109 0.000 0.986 287 Q CA 2.015 57.579 55.803 -0.399 0.000 0.843 287 Q CB -0.655 27.325 28.738 -1.262 0.000 0.904 287 Q HN 0.511 nan 8.270 nan 0.000 0.420 288 Q N 0.049 119.825 119.800 -0.039 0.000 2.133 288 Q HA -0.287 4.052 4.340 -0.001 0.000 0.208 288 Q C 1.888 177.976 176.000 0.146 0.000 0.991 288 Q CA 1.818 57.722 55.803 0.167 0.000 0.867 288 Q CB -0.268 28.610 28.738 0.234 0.000 0.911 288 Q HN 0.418 nan 8.270 nan 0.000 0.417 289 A N 0.498 123.387 122.820 0.116 0.000 1.873 289 A HA -0.069 4.251 4.320 -0.001 0.000 0.215 289 A C 2.351 179.947 177.584 0.020 0.000 1.186 289 A CA 1.524 53.613 52.037 0.087 0.000 0.616 289 A CB -1.404 17.667 19.000 0.119 0.000 0.823 289 A HN 0.630 nan 8.150 nan 0.000 0.442 290 G N 0.248 109.058 108.800 0.017 0.000 2.476 290 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 290 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 290 G C 1.317 176.193 174.900 -0.041 0.000 1.164 290 G CA 1.205 46.293 45.100 -0.020 0.000 0.768 290 G HN 0.530 nan 8.290 nan 0.000 0.560 291 N N 1.156 119.959 118.700 0.171 0.000 2.453 291 N HA -0.051 4.688 4.740 -0.001 0.000 0.183 291 N C 2.232 177.776 175.510 0.057 0.000 1.041 291 N CA 0.959 54.222 53.050 0.355 0.000 0.900 291 N CB -0.543 38.309 38.487 0.609 0.000 0.961 291 N HN 0.328 nan 8.380 nan 0.000 0.443 292 G N 1.239 110.014 108.800 -0.041 0.000 2.462 292 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.220 292 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.220 292 G C 1.471 176.193 174.900 -0.297 0.000 1.121 292 G CA 0.209 45.229 45.100 -0.133 0.000 0.758 292 G HN 0.161 nan 8.290 nan 0.000 0.559 293 I N 0.823 121.121 120.570 -0.453 0.000 2.099 293 I HA -0.123 4.046 4.170 -0.001 0.000 0.239 293 I C 2.590 178.354 176.117 -0.589 0.000 1.066 293 I CA 1.038 61.957 61.300 -0.635 0.000 1.324 293 I CB -1.413 35.984 38.000 -1.005 0.000 1.037 293 I HN 0.138 nan 8.210 nan 0.000 0.401 294 F N 1.203 121.047 119.950 -0.177 0.000 2.146 294 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 294 F C 2.636 178.235 175.800 -0.334 0.000 1.096 294 F CA 1.027 58.869 58.000 -0.262 0.000 1.275 294 F CB -1.602 37.178 39.000 -0.368 0.000 1.008 294 F HN 0.034 nan 8.300 nan 0.000 0.480 295 A N 0.683 123.366 122.820 -0.228 0.000 1.883 295 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 295 A C 2.362 179.844 177.584 -0.170 0.000 1.186 295 A CA 1.703 53.614 52.037 -0.211 0.000 0.624 295 A CB -0.661 18.254 19.000 -0.141 0.000 0.822 295 A HN 0.346 nan 8.150 nan 0.000 0.444 296 R N -1.012 119.333 120.500 -0.259 0.000 2.119 296 R HA -0.049 4.290 4.340 -0.001 0.000 0.222 296 R C 2.417 178.624 176.300 -0.155 0.000 1.088 296 R CA 1.074 56.972 56.100 -0.335 0.000 0.984 296 R CB -0.293 29.547 30.300 -0.767 0.000 0.884 296 R HN 0.672 nan 8.270 nan 0.000 0.447 297 Q N 0.621 120.345 119.800 -0.127 0.000 2.020 297 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 297 Q C 2.240 178.240 176.000 0.000 0.000 0.982 297 Q CA 1.637 57.418 55.803 -0.037 0.000 0.838 297 Q CB -0.119 28.615 28.738 -0.005 0.000 0.899 297 Q HN 0.343 nan 8.270 nan 0.000 0.423 298 A N 1.193 124.005 122.820 -0.013 0.000 1.869 298 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 298 A C 2.065 179.666 177.584 0.029 0.000 1.203 298 A CA 1.438 53.477 52.037 0.003 0.000 0.638 298 A CB -1.122 17.863 19.000 -0.026 0.000 0.831 298 A HN 0.445 nan 8.150 nan 0.000 0.450 299 L N -0.983 120.259 121.223 0.032 0.000 1.997 299 L HA -0.267 4.072 4.340 -0.001 0.000 0.216 299 L C 2.732 179.656 176.870 0.090 0.000 1.074 299 L CA 2.030 56.912 54.840 0.069 0.000 0.763 299 L CB -0.490 41.623 42.059 0.090 0.000 0.890 299 L HN 0.468 nan 8.230 nan 0.000 0.434 300 L N -0.997 120.287 121.223 0.101 0.000 2.017 300 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 300 L C 2.782 179.701 176.870 0.082 0.000 1.073 300 L CA 1.257 56.161 54.840 0.107 0.000 0.745 300 L CB -0.673 41.456 42.059 0.117 0.000 0.894 300 L HN 0.303 nan 8.230 nan 0.000 0.432 301 A N 0.224 123.084 122.820 0.067 0.000 1.859 301 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 301 A C 2.247 179.878 177.584 0.080 0.000 1.209 301 A CA 2.015 54.089 52.037 0.061 0.000 0.639 301 A CB -1.058 17.969 19.000 0.044 0.000 0.835 301 A HN 0.359 nan 8.150 nan 0.000 0.450 302 L N -0.729 120.541 121.223 0.078 0.000 2.079 302 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 302 L C 2.526 179.481 176.870 0.141 0.000 1.081 302 L CA 1.181 56.077 54.840 0.094 0.000 0.752 302 L CB -0.364 41.740 42.059 0.075 0.000 0.896 302 L HN 0.298 nan 8.230 nan 0.000 0.433 303 V N -0.410 119.571 119.914 0.111 0.000 2.591 303 V HA -0.198 3.921 4.120 -0.001 0.000 0.249 303 V C 2.030 178.181 176.094 0.095 0.000 1.053 303 V CA 1.295 63.639 62.300 0.073 0.000 1.068 303 V CB 0.028 31.865 31.823 0.024 0.000 0.689 303 V HN 0.356 nan 8.190 nan 0.000 0.462 304 L N -0.875 120.441 121.223 0.155 0.000 2.513 304 L HA 0.218 4.557 4.340 -0.001 0.000 0.222 304 L C 0.321 177.417 176.870 0.377 0.000 1.096 304 L CA 0.212 55.170 54.840 0.197 0.000 0.857 304 L CB 0.011 42.137 42.059 0.111 0.000 1.026 304 L HN 0.303 nan 8.230 nan 0.000 0.469 305 N N -0.786 118.084 118.700 0.283 0.000 2.362 305 N HA 0.283 5.022 4.740 -0.001 0.000 0.298 305 N C 0.635 176.008 175.510 -0.229 0.000 1.048 305 N CA -0.448 52.641 53.050 0.065 0.000 0.858 305 N CB 1.606 40.106 38.487 0.022 0.000 1.218 305 N HN -0.157 nan 8.380 nan 0.000 0.488 306 R N 0.349 120.476 120.500 -0.622 0.000 2.136 306 R HA -0.121 4.218 4.340 -0.001 0.000 0.242 306 R C -0.203 175.904 176.300 -0.321 0.000 1.131 306 R CA 1.780 57.424 56.100 -0.760 0.000 0.937 306 R CB -0.004 30.007 30.300 -0.480 0.000 0.863 306 R HN 0.637 nan 8.270 nan 0.000 0.435 307 D N -2.494 117.801 120.400 -0.174 0.000 2.783 307 D HA 0.104 4.743 4.640 -0.001 0.000 0.253 307 D C -1.381 174.887 176.300 -0.054 0.000 1.206 307 D CA -0.495 53.458 54.000 -0.079 0.000 0.740 307 D CB 0.802 41.566 40.800 -0.059 0.000 1.313 307 D HN -0.081 nan 8.370 nan 0.000 0.427 308 L N -0.012 121.196 121.223 -0.025 0.000 2.431 308 L HA 0.612 4.951 4.340 -0.001 0.000 0.260 308 L C 0.922 177.785 176.870 -0.013 0.000 1.098 308 L CA -0.750 54.081 54.840 -0.015 0.000 0.800 308 L CB -0.120 41.938 42.059 -0.001 0.000 1.210 308 L HN 0.278 nan 8.230 nan 0.000 0.465 309 V N 0.905 120.813 119.914 -0.009 0.000 3.342 309 V HA 0.209 4.328 4.120 -0.001 0.000 0.322 309 V C 1.083 177.176 176.094 -0.001 0.000 1.370 309 V CA -0.021 62.275 62.300 -0.006 0.000 1.170 309 V CB -0.070 31.748 31.823 -0.007 0.000 1.101 309 V HN 0.535 nan 8.190 nan 0.000 0.442 310 L N 0.000 121.225 121.223 0.003 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 310 L CA 0.000 54.843 54.840 0.005 0.000 0.813 310 L CB 0.000 42.064 42.059 0.008 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502