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 2b24_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSNELRQTL QKGLHDVNSD WTVPAAIIND PEVHDVERER IFGHAWVFLA DATA SEQUENCE HESEIPERGD YVVRYISEDQ FIVCRDEGGE IRGHLNACRH RGMQVCRAEM DATA SEQUENCE GNTSHFRCPY HGWTYSNTGS LVGVPAGKDA YGNQLKKSDW NLRPMPNLAS DATA SEQUENCE YKGLIFGSLD PHADSLEDYL GDLKFYLDIV LDRSDAGLQV VGAPQRWVID DATA SEQUENCE ANWKLGADNF VGDAYHTMMT HRSMVELGLA PPDPQFALYG EHIHTGHGHG DATA SEQUENCE LGIIGPPPGM PLPEFMGLPE NIVEELERRL TPEQVEIFRP TAFIHGTVFP DATA SEQUENCE NLSIGNFLMG KDHLSAPTAF LTLRLWHPLG PDKMEVMSFF LVEKDAPDWF DATA SEQUENCE KDESYKSYLR TFGISGGFEQ DDAENWRSIT RVMGGQFAKT GELNYQMGRG DATA SEQUENCE VLEPDPNWTG PGEAYPLDYA EANQRNFLEY WMQLMLAESP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 L N 1.099 122.327 121.223 0.009 0.000 2.334 2 L HA 0.666 5.006 4.340 -0.000 0.000 0.275 2 L C 0.868 177.746 176.870 0.013 0.000 1.036 2 L CA 0.132 54.975 54.840 0.006 0.000 0.807 2 L CB 1.909 43.964 42.059 -0.007 0.000 1.231 2 L HN 0.568 nan 8.230 nan 0.000 0.438 3 S N 1.677 117.390 115.700 0.020 0.000 2.632 3 S HA 0.219 4.689 4.470 -0.000 0.000 0.267 3 S C 0.743 175.355 174.600 0.019 0.000 1.193 3 S CA -0.476 57.737 58.200 0.022 0.000 1.003 3 S CB 0.479 63.696 63.200 0.029 0.000 1.073 3 S HN 0.668 nan 8.310 nan 0.000 0.553 4 N N 0.626 119.337 118.700 0.019 0.000 2.290 4 N HA 0.022 4.762 4.740 -0.000 0.000 0.179 4 N C 1.602 177.124 175.510 0.021 0.000 1.016 4 N CA 0.982 54.042 53.050 0.017 0.000 0.871 4 N CB -0.451 38.045 38.487 0.016 0.000 0.987 4 N HN 0.662 nan 8.380 nan 0.000 0.431 5 E N 0.701 120.917 120.200 0.026 0.000 2.072 5 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 5 E C 1.801 178.423 176.600 0.036 0.000 0.982 5 E CA 0.441 56.860 56.400 0.031 0.000 0.803 5 E CB -0.143 29.578 29.700 0.034 0.000 0.755 5 E HN 0.118 nan 8.360 nan 0.000 0.453 6 L N 0.912 122.158 121.223 0.038 0.000 2.056 6 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 6 L C 2.230 179.121 176.870 0.034 0.000 1.078 6 L CA 1.677 56.544 54.840 0.045 0.000 0.749 6 L CB -0.226 41.862 42.059 0.049 0.000 0.901 6 L HN -0.056 nan 8.230 nan 0.000 0.433 7 R N -0.859 119.653 120.500 0.020 0.000 2.091 7 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 7 R C 2.358 178.669 176.300 0.018 0.000 1.136 7 R CA 2.087 58.193 56.100 0.010 0.000 0.959 7 R CB -0.229 30.074 30.300 0.004 0.000 0.856 7 R HN 0.532 nan 8.270 nan 0.000 0.437 8 Q N -1.061 118.753 119.800 0.023 0.000 2.119 8 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 8 Q C 1.964 177.987 176.000 0.039 0.000 0.972 8 Q CA 2.008 57.827 55.803 0.026 0.000 0.847 8 Q CB 0.080 28.832 28.738 0.024 0.000 0.903 8 Q HN 0.331 nan 8.270 nan 0.000 0.433 9 T N -0.833 113.750 114.554 0.048 0.000 3.043 9 T HA 0.031 4.381 4.350 -0.000 0.000 0.263 9 T C 1.635 176.384 174.700 0.082 0.000 1.094 9 T CA 0.264 62.402 62.100 0.064 0.000 1.127 9 T CB 0.045 68.952 68.868 0.065 0.000 0.905 9 T HN 0.177 nan 8.240 nan 0.000 0.490 10 L N 0.223 121.489 121.223 0.072 0.000 2.072 10 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 10 L C 3.032 179.942 176.870 0.067 0.000 1.079 10 L CA 1.328 56.213 54.840 0.075 0.000 0.752 10 L CB -0.345 41.727 42.059 0.021 0.000 0.906 10 L HN 0.318 nan 8.230 nan 0.000 0.436 11 Q N -0.414 119.415 119.800 0.050 0.000 2.079 11 Q HA -0.236 4.104 4.340 -0.000 0.000 0.200 11 Q C 2.208 178.259 176.000 0.084 0.000 0.974 11 Q CA 1.252 57.085 55.803 0.051 0.000 0.840 11 Q CB -0.040 28.714 28.738 0.028 0.000 0.898 11 Q HN 0.255 nan 8.270 nan 0.000 0.430 12 K N 0.148 120.598 120.400 0.084 0.000 2.147 12 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 12 K C 1.872 178.567 176.600 0.159 0.000 1.049 12 K CA 1.390 57.748 56.287 0.119 0.000 0.936 12 K CB -0.191 32.363 32.500 0.090 0.000 0.722 12 K HN 0.285 nan 8.250 nan 0.000 0.446 13 G N 1.334 110.212 108.800 0.130 0.000 2.396 13 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.214 13 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.214 13 G C 1.387 176.360 174.900 0.123 0.000 1.166 13 G CA 0.171 45.349 45.100 0.129 0.000 0.793 13 G HN 0.241 nan 8.290 nan 0.000 0.533 14 L N 0.614 121.908 121.223 0.119 0.000 2.129 14 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 14 L C 2.361 179.305 176.870 0.123 0.000 1.087 14 L CA 2.065 56.965 54.840 0.101 0.000 0.757 14 L CB -0.838 41.268 42.059 0.078 0.000 0.896 14 L HN 0.504 nan 8.230 nan 0.000 0.434 15 H N -1.120 117.983 119.070 0.056 0.000 2.333 15 H HA -0.103 4.453 4.556 -0.000 0.000 0.302 15 H C 1.205 176.582 175.328 0.082 0.000 1.075 15 H CA 1.571 57.655 56.048 0.059 0.000 1.348 15 H CB 0.346 30.137 29.762 0.048 0.000 1.393 15 H HN 0.346 nan 8.280 nan 0.000 0.509 16 D N 0.539 120.914 120.400 -0.042 0.000 2.277 16 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 16 D C 2.132 178.459 176.300 0.044 0.000 0.962 16 D CA 0.268 54.233 54.000 -0.057 0.000 0.865 16 D CB -0.024 40.809 40.800 0.055 0.000 0.939 16 D HN 0.214 nan 8.370 nan 0.000 0.510 17 V N 1.106 121.051 119.914 0.051 0.000 2.913 17 V HA -0.115 4.005 4.120 -0.000 0.000 0.260 17 V C 1.198 177.307 176.094 0.024 0.000 1.098 17 V CA 1.405 63.725 62.300 0.033 0.000 1.121 17 V CB -0.142 31.680 31.823 -0.002 0.000 0.714 17 V HN 0.158 nan 8.190 nan 0.000 0.487 18 N N -1.228 117.530 118.700 0.095 0.000 2.257 18 N HA 0.057 4.797 4.740 -0.000 0.000 0.200 18 N C 1.711 177.431 175.510 0.350 0.000 1.163 18 N CA 1.049 54.219 53.050 0.200 0.000 0.891 18 N CB 0.965 39.516 38.487 0.105 0.000 1.067 18 N HN 0.596 nan 8.380 nan 0.000 0.497 19 S N 0.592 116.381 115.700 0.148 0.000 2.694 19 S HA 0.086 4.556 4.470 -0.000 0.000 0.225 19 S C 1.116 175.684 174.600 -0.052 0.000 1.012 19 S CA 0.537 58.725 58.200 -0.021 0.000 0.896 19 S CB 0.027 63.085 63.200 -0.237 0.000 0.838 19 S HN -0.159 nan 8.310 nan 0.000 0.604 20 D N -0.277 120.120 120.400 -0.005 0.000 2.289 20 D HA 0.124 4.764 4.640 -0.000 0.000 0.207 20 D C -0.410 175.986 176.300 0.161 0.000 0.966 20 D CA 0.516 54.523 54.000 0.012 0.000 0.868 20 D CB -0.235 40.580 40.800 0.025 0.000 0.943 20 D HN 0.514 nan 8.370 nan 0.000 0.514 21 W N 0.970 122.252 121.300 -0.029 0.000 4.949 21 W HA -0.215 4.445 4.660 -0.000 0.000 0.380 21 W C 0.348 176.913 176.519 0.076 0.000 1.446 21 W CA 0.449 57.803 57.345 0.016 0.000 0.869 21 W CB -2.781 26.679 29.460 0.001 0.000 2.591 21 W HN 0.017 nan 8.180 nan 0.000 1.398 22 T N -3.247 111.456 114.554 0.250 0.000 2.888 22 T HA 0.906 5.256 4.350 -0.000 0.000 0.288 22 T C -0.516 174.307 174.700 0.205 0.000 1.063 22 T CA -0.726 61.496 62.100 0.202 0.000 1.010 22 T CB 3.123 72.052 68.868 0.102 0.000 1.214 22 T HN 0.075 nan 8.240 nan 0.000 0.533 23 V N 1.521 121.556 119.914 0.201 0.000 2.888 23 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 23 V C -2.718 173.438 176.094 0.103 0.000 1.114 23 V CA -2.275 60.129 62.300 0.173 0.000 0.940 23 V CB 2.119 34.090 31.823 0.246 0.000 1.021 23 V HN 0.832 nan 8.190 nan 0.000 0.426 24 P HA 0.151 nan 4.420 nan 0.000 0.267 24 P C 0.413 177.732 177.300 0.033 0.000 1.205 24 P CA 0.098 63.234 63.100 0.059 0.000 0.765 24 P CB 0.850 32.600 31.700 0.083 0.000 0.828 25 A N 4.115 126.932 122.820 -0.004 0.000 2.168 25 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 25 A C 1.933 179.504 177.584 -0.021 0.000 1.152 25 A CA 1.343 53.361 52.037 -0.032 0.000 0.716 25 A CB -1.108 17.855 19.000 -0.061 0.000 0.794 25 A HN 0.530 nan 8.150 nan 0.000 0.465 26 A N 0.319 123.146 122.820 0.010 0.000 2.248 26 A HA 0.093 4.413 4.320 -0.000 0.000 0.210 26 A C 1.709 179.326 177.584 0.055 0.000 1.174 26 A CA 1.105 53.161 52.037 0.032 0.000 0.750 26 A CB -0.863 18.167 19.000 0.051 0.000 0.780 26 A HN 0.966 nan 8.150 nan 0.000 0.478 27 I N -4.493 116.097 120.570 0.032 0.000 3.793 27 I HA 0.195 4.365 4.170 -0.000 0.000 0.315 27 I C 1.472 177.526 176.117 -0.105 0.000 1.275 27 I CA 0.488 61.807 61.300 0.032 0.000 1.214 27 I CB 0.026 38.003 38.000 -0.039 0.000 1.018 27 I HN 0.168 nan 8.210 nan 0.000 0.439 28 I N 0.490 121.003 120.570 -0.096 0.000 2.512 28 I HA 0.070 4.240 4.170 -0.000 0.000 0.247 28 I C 0.707 176.784 176.117 -0.066 0.000 1.094 28 I CA 0.598 61.815 61.300 -0.139 0.000 1.427 28 I CB -0.039 37.879 38.000 -0.135 0.000 1.149 28 I HN 0.252 nan 8.210 nan 0.000 0.438 29 N N 1.465 120.153 118.700 -0.021 0.000 2.813 29 N HA 0.145 4.885 4.740 -0.000 0.000 0.282 29 N C -1.519 174.009 175.510 0.031 0.000 1.748 29 N CA 0.033 53.083 53.050 0.001 0.000 0.860 29 N CB 0.451 38.932 38.487 -0.010 0.000 1.204 29 N HN 0.079 nan 8.380 nan 0.000 0.490 30 D N 0.678 121.119 120.400 0.069 0.000 2.505 30 D HA 0.360 5.000 4.640 -0.000 0.000 0.249 30 D C -1.793 174.576 176.300 0.115 0.000 1.082 30 D CA -1.784 52.268 54.000 0.087 0.000 0.839 30 D CB 2.913 43.775 40.800 0.105 0.000 1.317 30 D HN 0.092 nan 8.370 nan 0.000 0.497 31 P HA -0.069 nan 4.420 nan 0.000 0.218 31 P C 1.036 178.422 177.300 0.143 0.000 1.149 31 P CA 0.776 63.938 63.100 0.104 0.000 0.817 31 P CB 0.688 32.428 31.700 0.066 0.000 0.785 32 E N -0.252 120.021 120.200 0.120 0.000 2.028 32 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 32 E C 1.927 178.611 176.600 0.140 0.000 0.984 32 E CA 0.901 57.368 56.400 0.112 0.000 0.800 32 E CB -0.309 29.442 29.700 0.085 0.000 0.758 32 E HN -0.098 nan 8.360 nan 0.000 0.448 33 V N 1.528 121.544 119.914 0.169 0.000 2.324 33 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 33 V C 2.479 178.735 176.094 0.270 0.000 1.060 33 V CA 2.179 64.614 62.300 0.225 0.000 1.042 33 V CB -0.771 31.224 31.823 0.288 0.000 0.650 33 V HN 0.462 nan 8.190 nan 0.000 0.450 34 H N -0.134 119.044 119.070 0.181 0.000 2.326 34 H HA -0.148 4.408 4.556 -0.000 0.000 0.301 34 H C 2.177 177.609 175.328 0.174 0.000 1.081 34 H CA 1.875 58.046 56.048 0.205 0.000 1.334 34 H CB 0.106 29.962 29.762 0.156 0.000 1.385 34 H HN 0.452 nan 8.280 nan 0.000 0.504 35 D N 0.129 120.633 120.400 0.172 0.000 2.144 35 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 35 D C 2.420 178.748 176.300 0.048 0.000 0.978 35 D CA 0.715 54.771 54.000 0.092 0.000 0.833 35 D CB -0.151 40.710 40.800 0.102 0.000 0.961 35 D HN 0.224 nan 8.370 nan 0.000 0.470 36 V N 1.138 121.086 119.914 0.057 0.000 2.407 36 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 36 V C 2.408 178.509 176.094 0.011 0.000 1.055 36 V CA 1.535 63.849 62.300 0.023 0.000 1.049 36 V CB -0.457 31.372 31.823 0.010 0.000 0.662 36 V HN 0.197 nan 8.190 nan 0.000 0.455 37 E N 0.034 120.268 120.200 0.057 0.000 2.204 37 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 37 E C 2.401 179.096 176.600 0.157 0.000 0.989 37 E CA 0.802 57.277 56.400 0.124 0.000 0.824 37 E CB -0.008 29.892 29.700 0.333 0.000 0.756 37 E HN 0.483 nan 8.360 nan 0.000 0.477 38 R N 0.515 121.047 120.500 0.054 0.000 2.070 38 R HA -0.148 4.192 4.340 -0.000 0.000 0.233 38 R C 2.341 178.661 176.300 0.034 0.000 1.137 38 R CA 1.677 57.803 56.100 0.044 0.000 0.945 38 R CB -0.053 30.229 30.300 -0.030 0.000 0.845 38 R HN 0.167 nan 8.270 nan 0.000 0.430 39 E N -0.209 119.981 120.200 -0.016 0.000 2.033 39 E HA -0.126 4.223 4.350 -0.000 0.000 0.189 39 E C 2.074 178.603 176.600 -0.119 0.000 0.979 39 E CA 0.615 56.959 56.400 -0.093 0.000 0.802 39 E CB 0.158 29.828 29.700 -0.051 0.000 0.763 39 E HN 0.177 nan 8.360 nan 0.000 0.449 40 R N 0.444 120.931 120.500 -0.023 0.000 2.081 40 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 40 R C 2.267 178.572 176.300 0.008 0.000 1.131 40 R CA 0.894 57.011 56.100 0.028 0.000 0.960 40 R CB -0.341 29.913 30.300 -0.077 0.000 0.856 40 R HN 0.316 nan 8.270 nan 0.000 0.436 41 I N -1.169 119.357 120.570 -0.073 0.000 2.726 41 I HA -0.034 4.136 4.170 -0.000 0.000 0.243 41 I C 2.045 178.019 176.117 -0.238 0.000 1.082 41 I CA 0.829 62.033 61.300 -0.160 0.000 1.447 41 I CB -1.227 36.624 38.000 -0.248 0.000 1.250 41 I HN -0.068 nan 8.210 nan 0.000 0.453 42 F N 1.339 121.266 119.950 -0.039 0.000 2.661 42 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 42 F C 2.327 178.044 175.800 -0.138 0.000 1.137 42 F CA 0.689 58.634 58.000 -0.092 0.000 1.454 42 F CB -0.421 38.500 39.000 -0.133 0.000 1.103 42 F HN 0.082 nan 8.300 nan 0.000 0.577 43 G N -2.086 106.655 108.800 -0.099 0.000 3.042 43 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.212 43 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.212 43 G C 1.081 175.641 174.900 -0.567 0.000 1.166 43 G CA 0.272 45.180 45.100 -0.320 0.000 0.767 43 G HN 0.331 nan 8.290 nan 0.000 0.546 44 H N -0.480 118.546 119.070 -0.073 0.000 2.089 44 H HA 0.339 4.895 4.556 -0.000 0.000 0.206 44 H C 1.757 176.982 175.328 -0.173 0.000 0.872 44 H CA 0.171 56.151 56.048 -0.113 0.000 0.979 44 H CB -0.308 29.421 29.762 -0.055 0.000 1.266 44 H HN 0.265 nan 8.280 nan 0.000 0.389 45 A N 1.063 123.911 122.820 0.046 0.000 2.504 45 A HA 0.024 4.344 4.320 -0.000 0.000 0.242 45 A C -0.691 176.786 177.584 -0.178 0.000 1.100 45 A CA 0.126 52.201 52.037 0.064 0.000 0.786 45 A CB -0.182 18.979 19.000 0.268 0.000 1.050 45 A HN 0.378 nan 8.150 nan 0.000 0.512 46 W N 0.684 121.772 121.300 -0.354 0.000 2.311 46 W HA 0.484 5.144 4.660 -0.000 0.000 0.317 46 W C -0.455 176.150 176.519 0.144 0.000 1.065 46 W CA -0.143 57.032 57.345 -0.283 0.000 1.364 46 W CB 1.178 30.190 29.460 -0.747 0.000 1.233 46 W HN 0.392 nan 8.180 nan 0.000 0.409 47 V N 5.665 125.787 119.914 0.346 0.000 2.539 47 V HA 0.276 4.396 4.120 -0.000 0.000 0.292 47 V C 0.030 176.339 176.094 0.359 0.000 1.045 47 V CA -1.121 61.399 62.300 0.367 0.000 0.945 47 V CB 0.948 32.917 31.823 0.243 0.000 0.993 47 V HN 0.289 nan 8.190 nan 0.000 0.464 48 F N 4.089 124.075 119.950 0.060 0.000 2.410 48 F HA 0.431 4.958 4.527 -0.000 0.000 0.334 48 F C 0.571 176.267 175.800 -0.173 0.000 1.134 48 F CA 0.212 57.982 58.000 -0.383 0.000 1.227 48 F CB 0.685 39.378 39.000 -0.512 0.000 1.194 48 F HN 0.389 nan 8.300 nan 0.000 0.571 49 L N 2.785 123.349 121.223 -1.097 0.000 2.678 49 L HA 0.559 4.899 4.340 -0.000 0.000 0.187 49 L C 0.101 176.527 176.870 -0.739 0.000 1.073 49 L CA 0.296 54.769 54.840 -0.612 0.000 0.883 49 L CB -0.233 41.601 42.059 -0.375 0.000 1.501 49 L HN 0.706 nan 8.230 nan 0.000 0.488 50 A N -1.867 120.312 122.820 -1.068 0.000 2.583 50 A HA 0.559 4.879 4.320 -0.000 0.000 0.289 50 A C -1.825 175.420 177.584 -0.564 0.000 1.151 50 A CA -0.377 51.314 52.037 -0.577 0.000 0.695 50 A CB 1.144 20.001 19.000 -0.238 0.000 1.290 50 A HN 0.190 nan 8.150 nan 0.000 0.419 51 H N -0.017 118.895 119.070 -0.264 0.000 2.492 51 H HA 0.336 4.892 4.556 -0.000 0.000 0.345 51 H C 0.274 175.540 175.328 -0.105 0.000 1.136 51 H CA -0.170 55.794 56.048 -0.140 0.000 1.202 51 H CB 1.736 31.453 29.762 -0.075 0.000 1.524 51 H HN 0.852 nan 8.280 nan 0.000 0.506 52 E N 1.645 121.535 120.200 -0.517 0.000 2.273 52 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 52 E C 1.495 178.001 176.600 -0.157 0.000 1.002 52 E CA 1.563 57.773 56.400 -0.317 0.000 0.828 52 E CB 0.287 29.775 29.700 -0.352 0.000 0.747 52 E HN 0.585 nan 8.360 nan 0.000 0.491 53 S N -0.113 115.564 115.700 -0.039 0.000 2.593 53 S HA 0.025 4.495 4.470 -0.000 0.000 0.217 53 S C 1.422 176.083 174.600 0.101 0.000 0.966 53 S CA 0.043 58.303 58.200 0.099 0.000 0.914 53 S CB 0.151 63.487 63.200 0.226 0.000 0.776 53 S HN 0.207 nan 8.310 nan 0.000 0.523 54 E N 1.524 121.787 120.200 0.105 0.000 2.216 54 E HA 0.070 4.420 4.350 -0.000 0.000 0.192 54 E C 0.854 177.473 176.600 0.032 0.000 0.988 54 E CA 0.827 57.276 56.400 0.081 0.000 0.834 54 E CB -0.094 29.672 29.700 0.110 0.000 0.772 54 E HN 0.800 nan 8.360 nan 0.000 0.479 55 I N -2.328 118.249 120.570 0.011 0.000 2.778 55 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 55 I C -2.561 173.553 176.117 -0.005 0.000 1.236 55 I CA -2.151 59.152 61.300 0.005 0.000 1.089 55 I CB 1.043 39.052 38.000 0.015 0.000 1.601 55 I HN -0.248 nan 8.210 nan 0.000 0.573 56 P HA -0.006 nan 4.420 nan 0.000 0.213 56 P C 0.339 177.635 177.300 -0.007 0.000 1.169 56 P CA 1.300 64.395 63.100 -0.009 0.000 0.885 56 P CB 0.239 31.936 31.700 -0.004 0.000 0.779 57 E N 0.302 120.502 120.200 -0.000 0.000 2.359 57 E HA 0.192 4.542 4.350 -0.000 0.000 0.255 57 E C 0.279 176.885 176.600 0.009 0.000 1.191 57 E CA -0.563 55.838 56.400 0.002 0.000 0.952 57 E CB 0.429 30.130 29.700 0.002 0.000 1.152 57 E HN 0.066 nan 8.360 nan 0.000 0.496 58 R N 0.003 120.508 120.500 0.008 0.000 2.347 58 R HA 0.321 4.661 4.340 -0.000 0.000 0.304 58 R C 0.892 177.203 176.300 0.018 0.000 1.072 58 R CA 0.599 56.706 56.100 0.011 0.000 0.980 58 R CB 0.349 30.650 30.300 0.001 0.000 0.986 58 R HN 0.944 nan 8.270 nan 0.000 0.448 59 G N 2.364 111.186 108.800 0.037 0.000 2.284 59 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 59 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 59 G C -0.215 174.775 174.900 0.149 0.000 1.009 59 G CA -0.342 44.790 45.100 0.054 0.000 0.625 59 G HN 0.560 nan 8.290 nan 0.000 0.501 60 D N 1.194 121.656 120.400 0.103 0.000 2.487 60 D HA 0.498 5.138 4.640 -0.000 0.000 0.243 60 D C 0.323 176.728 176.300 0.174 0.000 1.154 60 D CA 0.886 54.932 54.000 0.078 0.000 0.876 60 D CB 0.183 40.996 40.800 0.022 0.000 1.161 60 D HN 0.705 nan 8.370 nan 0.000 0.478 61 Y N -0.569 119.789 120.300 0.097 0.000 2.581 61 Y HA 0.649 5.199 4.550 -0.000 0.000 0.345 61 Y C -0.955 174.996 175.900 0.085 0.000 1.036 61 Y CA -1.412 56.759 58.100 0.118 0.000 1.042 61 Y CB 1.000 39.601 38.460 0.235 0.000 1.289 61 Y HN 0.164 nan 8.280 nan 0.000 0.471 62 V N -0.266 119.763 119.914 0.192 0.000 2.876 62 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 62 V C -1.243 174.959 176.094 0.179 0.000 1.085 62 V CA -1.178 61.192 62.300 0.116 0.000 0.945 62 V CB 1.405 33.269 31.823 0.069 0.000 1.017 62 V HN 0.793 nan 8.190 nan 0.000 0.428 63 V N 5.028 125.019 119.914 0.129 0.000 2.318 63 V HA 0.648 4.768 4.120 -0.000 0.000 0.271 63 V C 0.243 176.275 176.094 -0.103 0.000 1.030 63 V CA -0.371 61.930 62.300 0.001 0.000 0.844 63 V CB 0.406 32.217 31.823 -0.020 0.000 1.015 63 V HN 0.947 nan 8.190 nan 0.000 0.460 64 R N 3.054 123.464 120.500 -0.150 0.000 2.939 64 R HA 0.669 5.009 4.340 -0.000 0.000 0.254 64 R C -1.534 174.624 176.300 -0.238 0.000 1.123 64 R CA -0.832 55.203 56.100 -0.109 0.000 1.020 64 R CB 2.067 32.379 30.300 0.020 0.000 1.206 64 R HN 0.532 nan 8.270 nan 0.000 0.491 65 Y N -0.391 119.950 120.300 0.068 0.000 2.536 65 Y HA 0.544 5.094 4.550 -0.000 0.000 0.347 65 Y C 0.156 176.185 175.900 0.215 0.000 1.000 65 Y CA -0.793 57.391 58.100 0.141 0.000 1.051 65 Y CB 1.837 40.281 38.460 -0.027 0.000 1.259 65 Y HN 0.270 nan 8.280 nan 0.000 0.468 66 I N 1.851 122.689 120.570 0.446 0.000 2.382 66 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 66 I C 0.435 176.690 176.117 0.231 0.000 1.007 66 I CA -0.136 61.337 61.300 0.289 0.000 1.142 66 I CB 1.145 39.262 38.000 0.194 0.000 1.289 66 I HN 0.839 nan 8.210 nan 0.000 0.453 67 S N 4.059 119.780 115.700 0.036 0.000 4.110 67 S HA -0.328 4.142 4.470 -0.000 0.000 0.573 67 S C 1.363 176.066 174.600 0.171 0.000 1.936 67 S CA 1.923 60.030 58.200 -0.154 0.000 4.227 67 S CB -0.422 62.647 63.200 -0.217 0.000 0.327 67 S HN 0.849 nan 8.310 nan 0.000 0.532 68 E N 2.092 122.352 120.200 0.099 0.000 2.427 68 E HA 0.110 4.460 4.350 -0.000 0.000 0.196 68 E C -0.101 176.609 176.600 0.183 0.000 1.028 68 E CA 0.391 56.878 56.400 0.146 0.000 0.864 68 E CB 0.013 29.753 29.700 0.067 0.000 0.813 68 E HN 0.378 nan 8.360 nan 0.000 0.514 69 D N 1.547 122.042 120.400 0.160 0.000 2.317 69 D HA 0.020 4.660 4.640 -0.000 0.000 0.252 69 D C -0.298 175.921 176.300 -0.135 0.000 1.174 69 D CA 0.163 54.146 54.000 -0.030 0.000 0.866 69 D CB 0.945 41.754 40.800 0.015 0.000 1.127 69 D HN 0.066 nan 8.370 nan 0.000 0.467 70 Q N 2.348 121.902 119.800 -0.409 0.000 2.278 70 Q HA 0.340 4.680 4.340 -0.000 0.000 0.257 70 Q C -1.343 174.236 176.000 -0.702 0.000 0.928 70 Q CA -0.471 54.989 55.803 -0.572 0.000 0.932 70 Q CB 0.696 29.169 28.738 -0.442 0.000 1.221 70 Q HN 0.319 nan 8.270 nan 0.000 0.434 71 F N 3.615 123.373 119.950 -0.320 0.000 2.518 71 F HA 0.430 4.957 4.527 -0.000 0.000 0.323 71 F C -0.116 175.559 175.800 -0.209 0.000 1.129 71 F CA -0.804 57.067 58.000 -0.214 0.000 0.920 71 F CB 1.272 40.175 39.000 -0.162 0.000 1.160 71 F HN 0.401 nan 8.300 nan 0.000 0.440 72 I N 4.325 124.880 120.570 -0.025 0.000 2.517 72 I HA 0.136 4.306 4.170 -0.000 0.000 0.285 72 I C -0.489 175.644 176.117 0.027 0.000 1.106 72 I CA -0.184 61.095 61.300 -0.036 0.000 1.402 72 I CB 0.339 38.218 38.000 -0.201 0.000 1.399 72 I HN 0.197 nan 8.210 nan 0.000 0.535 73 V N 7.183 127.126 119.914 0.048 0.000 2.328 73 V HA 0.373 4.493 4.120 -0.000 0.000 0.278 73 V C 0.073 176.214 176.094 0.078 0.000 1.021 73 V CA -0.359 61.942 62.300 0.000 0.000 0.838 73 V CB 0.948 32.740 31.823 -0.052 0.000 0.999 73 V HN 1.021 nan 8.190 nan 0.000 0.447 74 C N 3.764 123.104 119.300 0.065 0.000 3.323 74 C HA 0.795 5.255 4.460 -0.000 0.000 0.324 74 C C -0.477 174.563 174.990 0.083 0.000 1.428 74 C CA -1.201 57.911 59.018 0.156 0.000 1.368 74 C CB 2.058 29.994 27.740 0.327 0.000 1.731 74 C HN 0.845 nan 8.230 nan 0.000 0.455 75 R N 1.765 122.323 120.500 0.096 0.000 2.287 75 R HA 0.382 4.722 4.340 -0.000 0.000 0.316 75 R C -0.176 176.161 176.300 0.062 0.000 1.050 75 R CA -0.077 56.054 56.100 0.051 0.000 0.983 75 R CB 0.320 30.636 30.300 0.027 0.000 1.140 75 R HN 0.956 nan 8.270 nan 0.000 0.528 76 D N 2.280 122.719 120.400 0.066 0.000 2.369 76 D HA -0.135 4.505 4.640 -0.000 0.000 0.241 76 D C 0.719 177.030 176.300 0.019 0.000 1.271 76 D CA -0.145 53.893 54.000 0.064 0.000 0.942 76 D CB 0.657 41.513 40.800 0.093 0.000 1.129 76 D HN 0.637 nan 8.370 nan 0.000 0.476 77 E N -0.953 119.241 120.200 -0.009 0.000 2.472 77 E HA -0.049 4.301 4.350 -0.000 0.000 0.200 77 E C 1.404 177.999 176.600 -0.009 0.000 1.046 77 E CA 0.690 57.077 56.400 -0.022 0.000 0.871 77 E CB -0.557 29.113 29.700 -0.051 0.000 0.806 77 E HN 0.583 nan 8.360 nan 0.000 0.533 78 G N 0.274 109.073 108.800 -0.000 0.000 2.939 78 G HA2 0.272 4.232 3.960 -0.000 0.000 0.210 78 G HA3 0.272 4.232 3.960 -0.000 0.000 0.210 78 G C 1.101 176.001 174.900 -0.000 0.000 1.160 78 G CA 0.072 45.173 45.100 0.001 0.000 0.770 78 G HN 0.516 nan 8.290 nan 0.000 0.543 79 G N -0.636 108.165 108.800 0.001 0.000 2.213 79 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 79 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 79 G C 0.228 175.124 174.900 -0.005 0.000 0.992 79 G CA 0.081 45.179 45.100 -0.003 0.000 0.632 79 G HN 0.403 nan 8.290 nan 0.000 0.511 80 E N 0.343 120.543 120.200 -0.001 0.000 2.314 80 E HA 0.474 4.824 4.350 -0.000 0.000 0.262 80 E C 0.384 176.978 176.600 -0.010 0.000 1.093 80 E CA -0.567 55.829 56.400 -0.007 0.000 0.908 80 E CB 0.947 30.646 29.700 -0.001 0.000 1.091 80 E HN 0.172 nan 8.360 nan 0.000 0.425 81 I N 2.586 123.141 120.570 -0.026 0.000 2.371 81 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 81 I C 0.641 176.719 176.117 -0.066 0.000 1.028 81 I CA -0.033 61.241 61.300 -0.043 0.000 1.345 81 I CB 0.258 38.224 38.000 -0.057 0.000 1.407 81 I HN 0.155 nan 8.210 nan 0.000 0.501 82 R N 4.012 124.448 120.500 -0.107 0.000 2.740 82 R HA 0.658 4.998 4.340 -0.000 0.000 0.282 82 R C -0.072 176.031 176.300 -0.329 0.000 0.969 82 R CA -0.804 55.147 56.100 -0.248 0.000 0.918 82 R CB 2.297 32.377 30.300 -0.367 0.000 1.175 82 R HN 0.784 nan 8.270 nan 0.000 0.464 83 G N 2.216 110.797 108.800 -0.364 0.000 3.418 83 G HA2 0.349 4.309 3.960 -0.000 0.000 0.325 83 G HA3 0.349 4.309 3.960 -0.000 0.000 0.325 83 G C -0.812 173.990 174.900 -0.163 0.000 1.556 83 G CA -0.434 44.511 45.100 -0.257 0.000 1.047 83 G HN 0.523 nan 8.290 nan 0.000 0.500 84 H N 0.681 119.799 119.070 0.079 0.000 2.511 84 H HA 0.396 4.952 4.556 -0.000 0.000 0.346 84 H C 0.214 175.620 175.328 0.130 0.000 1.128 84 H CA -0.670 55.418 56.048 0.067 0.000 1.342 84 H CB 2.365 32.088 29.762 -0.065 0.000 1.470 84 H HN 0.461 nan 8.280 nan 0.000 0.546 85 L N 1.732 123.069 121.223 0.190 0.000 2.397 85 L HA 0.089 4.429 4.340 -0.000 0.000 0.271 85 L C 0.585 177.304 176.870 -0.251 0.000 1.148 85 L CA -0.239 54.485 54.840 -0.193 0.000 0.825 85 L CB 0.459 42.395 42.059 -0.205 0.000 1.117 85 L HN 0.612 nan 8.230 nan 0.000 0.456 86 N N 3.585 122.054 118.700 -0.384 0.000 2.843 86 N HA 0.359 5.099 4.740 -0.000 0.000 0.284 86 N C -1.267 174.071 175.510 -0.286 0.000 1.274 86 N CA 0.314 53.158 53.050 -0.343 0.000 1.045 86 N CB -0.270 38.012 38.487 -0.341 0.000 1.370 86 N HN 0.662 nan 8.380 nan 0.000 0.525 87 A N 0.422 123.092 122.820 -0.251 0.000 2.385 87 A HA 0.343 4.663 4.320 -0.000 0.000 0.290 87 A C 0.104 177.599 177.584 -0.148 0.000 1.094 87 A CA -0.730 51.200 52.037 -0.177 0.000 0.729 87 A CB 0.094 19.007 19.000 -0.145 0.000 1.194 87 A HN 0.392 nan 8.150 nan 0.000 0.442 88 C N 2.119 121.341 119.300 -0.129 0.000 2.745 88 C HA 0.108 4.568 4.460 -0.000 0.000 0.402 88 C C 1.804 176.818 174.990 0.039 0.000 1.261 88 C CA 0.088 59.072 59.018 -0.055 0.000 1.908 88 C CB -0.143 27.602 27.740 0.010 0.000 2.707 88 C HN 0.912 nan 8.230 nan 0.000 0.672 89 R N 1.090 121.719 120.500 0.216 0.000 2.161 89 R HA 0.011 4.351 4.340 -0.000 0.000 0.213 89 R C 2.049 178.330 176.300 -0.033 0.000 1.055 89 R CA 1.054 57.303 56.100 0.248 0.000 0.996 89 R CB -0.977 29.688 30.300 0.608 0.000 0.901 89 R HN 0.893 nan 8.270 nan 0.000 0.456 90 H N 0.139 118.869 119.070 -0.568 0.000 2.312 90 H HA -0.036 4.519 4.556 -0.000 0.000 0.299 90 H C 0.934 176.004 175.328 -0.430 0.000 1.051 90 H CA 1.472 56.981 56.048 -0.899 0.000 1.227 90 H CB 0.442 29.275 29.762 -1.549 0.000 1.389 90 H HN -0.093 nan 8.280 nan 0.000 0.524 91 R N -0.704 119.551 120.500 -0.408 0.000 2.535 91 R HA 0.173 4.513 4.340 -0.000 0.000 0.323 91 R C 0.169 176.424 176.300 -0.074 0.000 0.979 91 R CA 0.659 56.595 56.100 -0.274 0.000 1.120 91 R CB 0.888 31.031 30.300 -0.262 0.000 1.306 91 R HN 0.669 nan 8.270 nan 0.000 0.540 92 G N 1.486 110.250 108.800 -0.060 0.000 2.171 92 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.238 92 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.238 92 G C 0.002 174.881 174.900 -0.035 0.000 1.039 92 G CA 0.505 45.579 45.100 -0.043 0.000 0.759 92 G HN 0.370 nan 8.290 nan 0.000 0.501 93 M N 0.133 119.731 119.600 -0.003 0.000 2.247 93 M HA 0.570 5.050 4.480 -0.000 0.000 0.326 93 M C 0.722 176.979 176.300 -0.071 0.000 1.134 93 M CA -0.263 55.024 55.300 -0.022 0.000 1.136 93 M CB 0.521 33.142 32.600 0.035 0.000 1.454 93 M HN 0.216 nan 8.290 nan 0.000 0.467 94 Q N 2.107 121.854 119.800 -0.088 0.000 2.244 94 Q HA 0.058 4.398 4.340 -0.000 0.000 0.278 94 Q C 0.763 176.696 176.000 -0.112 0.000 1.093 94 Q CA -0.387 55.344 55.803 -0.120 0.000 0.916 94 Q CB 0.610 29.288 28.738 -0.099 0.000 1.159 94 Q HN 0.760 nan 8.270 nan 0.000 0.384 95 V N 1.670 121.472 119.914 -0.186 0.000 2.871 95 V HA -0.092 4.028 4.120 -0.000 0.000 0.256 95 V C 0.721 176.731 176.094 -0.141 0.000 1.082 95 V CA 0.517 62.715 62.300 -0.170 0.000 1.105 95 V CB 0.246 31.864 31.823 -0.342 0.000 0.713 95 V HN 0.811 nan 8.190 nan 0.000 0.473 96 C N 0.429 119.601 119.300 -0.213 0.000 2.481 96 C HA 0.577 5.037 4.460 -0.000 0.000 0.324 96 C C 1.083 176.034 174.990 -0.065 0.000 1.170 96 C CA -0.687 58.248 59.018 -0.138 0.000 1.361 96 C CB 1.235 28.766 27.740 -0.348 0.000 1.977 96 C HN 0.475 nan 8.230 nan 0.000 0.459 97 R N 2.819 123.329 120.500 0.017 0.000 2.432 97 R HA 0.365 4.705 4.340 -0.000 0.000 0.260 97 R C 0.837 177.180 176.300 0.072 0.000 0.935 97 R CA 0.148 56.264 56.100 0.027 0.000 1.080 97 R CB 0.713 31.024 30.300 0.017 0.000 1.155 97 R HN 0.788 nan 8.270 nan 0.000 0.531 98 A N 0.786 123.688 122.820 0.136 0.000 2.240 98 A HA 0.206 4.526 4.320 -0.000 0.000 0.292 98 A C 0.452 178.136 177.584 0.166 0.000 1.121 98 A CA -0.377 51.757 52.037 0.162 0.000 0.851 98 A CB 0.597 19.735 19.000 0.230 0.000 1.167 98 A HN 0.277 nan 8.150 nan 0.000 0.503 99 E N -1.008 119.264 120.200 0.121 0.000 2.434 99 E HA 0.269 4.619 4.350 -0.000 0.000 0.207 99 E C -0.341 176.292 176.600 0.054 0.000 0.929 99 E CA 0.313 56.773 56.400 0.100 0.000 1.001 99 E CB 0.462 30.207 29.700 0.076 0.000 1.016 99 E HN 0.623 nan 8.360 nan 0.000 0.502 100 M N -0.259 119.315 119.600 -0.043 0.000 2.618 100 M HA 0.591 5.071 4.480 -0.000 0.000 0.281 100 M C -0.595 175.399 176.300 -0.510 0.000 1.267 100 M CA -0.655 54.488 55.300 -0.263 0.000 0.845 100 M CB 2.987 35.509 32.600 -0.129 0.000 1.732 100 M HN 0.143 nan 8.290 nan 0.000 0.461 101 G N 1.015 109.323 108.800 -0.820 0.000 2.333 101 G HA2 0.167 4.127 3.960 -0.000 0.000 0.288 101 G HA3 0.167 4.127 3.960 -0.000 0.000 0.288 101 G C -2.429 172.211 174.900 -0.433 0.000 1.286 101 G CA -0.705 44.048 45.100 -0.578 0.000 0.865 101 G HN 0.707 nan 8.290 nan 0.000 0.506 102 N N -0.213 118.458 118.700 -0.048 0.000 2.500 102 N HA 0.590 5.330 4.740 -0.000 0.000 0.291 102 N C -1.598 174.011 175.510 0.166 0.000 1.092 102 N CA 0.053 53.160 53.050 0.095 0.000 0.890 102 N CB 2.282 40.786 38.487 0.028 0.000 1.466 102 N HN 0.802 nan 8.380 nan 0.000 0.507 103 T N 0.608 115.267 114.554 0.175 0.000 2.916 103 T HA 0.326 4.676 4.350 -0.000 0.000 0.305 103 T C 1.155 175.751 174.700 -0.173 0.000 1.119 103 T CA -0.192 61.900 62.100 -0.014 0.000 1.008 103 T CB 1.101 69.918 68.868 -0.086 0.000 1.129 103 T HN 0.502 nan 8.240 nan 0.000 0.480 104 S N 2.568 118.179 115.700 -0.149 0.000 2.371 104 S HA 0.148 4.618 4.470 -0.000 0.000 0.221 104 S C 0.582 174.894 174.600 -0.480 0.000 1.036 104 S CA 0.583 58.653 58.200 -0.217 0.000 0.965 104 S CB -0.464 62.711 63.200 -0.042 0.000 0.845 104 S HN 0.805 nan 8.310 nan 0.000 0.475 105 H N -0.950 117.931 119.070 -0.315 0.000 2.710 105 H HA 0.632 5.188 4.556 -0.000 0.000 0.361 105 H C -1.463 173.588 175.328 -0.461 0.000 1.175 105 H CA -0.919 54.948 56.048 -0.301 0.000 1.206 105 H CB 1.179 30.885 29.762 -0.094 0.000 1.750 105 H HN 0.242 nan 8.280 nan 0.000 0.553 106 F N 0.817 120.864 119.950 0.162 0.000 2.451 106 F HA 0.334 4.861 4.527 -0.000 0.000 0.367 106 F C 0.252 176.159 175.800 0.179 0.000 1.100 106 F CA -0.739 57.307 58.000 0.078 0.000 1.171 106 F CB 0.831 39.799 39.000 -0.054 0.000 1.405 106 F HN 0.155 nan 8.300 nan 0.000 0.482 107 R N 2.097 122.772 120.500 0.291 0.000 2.296 107 R HA 0.233 4.573 4.340 -0.000 0.000 0.323 107 R C -0.298 176.145 176.300 0.238 0.000 1.067 107 R CA -0.265 55.988 56.100 0.255 0.000 0.946 107 R CB 0.509 30.904 30.300 0.159 0.000 0.991 107 R HN 0.718 nan 8.270 nan 0.000 0.448 108 C N 7.701 127.176 119.300 0.291 0.000 2.629 108 C HA 0.256 4.716 4.460 -0.000 0.000 0.410 108 C C -1.156 173.944 174.990 0.183 0.000 1.339 108 C CA -1.857 57.295 59.018 0.223 0.000 1.810 108 C CB 0.381 28.292 27.740 0.285 0.000 2.549 108 C HN 0.744 nan 8.230 nan 0.000 0.589 109 P HA -0.078 nan 4.420 nan 0.000 0.219 109 P C 1.232 178.598 177.300 0.110 0.000 1.150 109 P CA 1.307 64.461 63.100 0.090 0.000 0.814 109 P CB -0.109 31.611 31.700 0.033 0.000 0.787 110 Y N -0.237 120.031 120.300 -0.054 0.000 2.062 110 Y HA -0.289 4.261 4.550 -0.000 0.000 0.272 110 Y C 2.168 177.889 175.900 -0.298 0.000 1.117 110 Y CA 1.621 59.591 58.100 -0.217 0.000 1.095 110 Y CB -0.184 38.132 38.460 -0.240 0.000 0.985 110 Y HN 0.056 nan 8.280 nan 0.000 0.479 111 H N -2.396 116.784 119.070 0.183 0.000 2.681 111 H HA 0.253 4.809 4.556 -0.000 0.000 0.268 111 H C 1.260 176.694 175.328 0.177 0.000 0.967 111 H CA 0.675 56.786 56.048 0.104 0.000 1.233 111 H CB 1.157 30.920 29.762 0.001 0.000 1.445 111 H HN 0.542 nan 8.280 nan 0.000 0.494 112 G N -0.833 108.158 108.800 0.319 0.000 2.227 112 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.168 112 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.168 112 G C -0.752 174.357 174.900 0.348 0.000 1.006 112 G CA -0.619 44.649 45.100 0.280 0.000 0.684 112 G HN 0.091 nan 8.290 nan 0.000 0.489 113 W N 2.688 124.047 121.300 0.098 0.000 2.613 113 W HA 0.472 5.131 4.660 -0.000 0.000 0.342 113 W C 0.725 177.281 176.519 0.061 0.000 1.416 113 W CA 0.386 57.731 57.345 -0.000 0.000 1.335 113 W CB -0.307 29.155 29.460 0.004 0.000 1.396 113 W HN 0.017 nan 8.180 nan 0.000 0.572 114 T N 5.024 119.643 114.554 0.108 0.000 2.806 114 T HA 0.342 4.692 4.350 -0.000 0.000 0.290 114 T C -0.767 173.968 174.700 0.057 0.000 0.966 114 T CA -0.131 62.062 62.100 0.156 0.000 1.060 114 T CB 0.465 69.367 68.868 0.056 0.000 0.927 114 T HN 0.003 nan 8.240 nan 0.000 0.485 115 Y N 0.850 121.269 120.300 0.198 0.000 2.446 115 Y HA 0.531 5.081 4.550 -0.000 0.000 0.338 115 Y C 0.855 176.845 175.900 0.151 0.000 1.055 115 Y CA -0.895 57.303 58.100 0.163 0.000 1.101 115 Y CB 1.614 40.165 38.460 0.153 0.000 1.221 115 Y HN 0.562 nan 8.280 nan 0.000 0.460 116 S N 0.982 116.787 115.700 0.176 0.000 2.608 116 S HA 0.016 4.486 4.470 -0.000 0.000 0.261 116 S C 1.066 175.643 174.600 -0.039 0.000 1.314 116 S CA -0.429 57.705 58.200 -0.111 0.000 0.992 116 S CB 0.254 63.387 63.200 -0.112 0.000 0.935 116 S HN 0.820 nan 8.310 nan 0.000 0.564 117 N N 1.151 119.741 118.700 -0.183 0.000 2.550 117 N HA -0.034 4.706 4.740 -0.000 0.000 0.186 117 N C 1.168 176.811 175.510 0.222 0.000 1.110 117 N CA 0.860 53.943 53.050 0.054 0.000 0.912 117 N CB -0.721 37.718 38.487 -0.080 0.000 0.968 117 N HN 0.434 nan 8.380 nan 0.000 0.448 118 T N -1.412 113.197 114.554 0.092 0.000 2.995 118 T HA 0.183 4.533 4.350 -0.000 0.000 0.269 118 T C 1.335 176.175 174.700 0.234 0.000 1.091 118 T CA 1.416 63.606 62.100 0.150 0.000 1.128 118 T CB -0.418 68.483 68.868 0.055 0.000 0.891 118 T HN 0.650 nan 8.240 nan 0.000 0.492 119 G N 0.671 109.512 108.800 0.069 0.000 2.391 119 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.204 119 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.204 119 G C 0.388 175.374 174.900 0.143 0.000 1.012 119 G CA 0.104 45.200 45.100 -0.007 0.000 0.651 119 G HN 0.786 nan 8.290 nan 0.000 0.494 120 S N 1.550 117.319 115.700 0.115 0.000 2.545 120 S HA 0.638 5.108 4.470 -0.000 0.000 0.275 120 S C 0.125 174.740 174.600 0.025 0.000 1.299 120 S CA -0.334 57.914 58.200 0.080 0.000 1.048 120 S CB 2.317 65.537 63.200 0.034 0.000 0.938 120 S HN 1.448 nan 8.310 nan 0.000 0.496 121 L N 4.388 125.561 121.223 -0.082 0.000 2.433 121 L HA 0.295 4.635 4.340 -0.000 0.000 0.275 121 L C 0.735 177.462 176.870 -0.237 0.000 1.128 121 L CA 0.293 54.926 54.840 -0.345 0.000 0.875 121 L CB 0.798 42.586 42.059 -0.451 0.000 1.171 121 L HN 0.711 nan 8.230 nan 0.000 0.463 122 V N 4.581 124.377 119.914 -0.196 0.000 3.085 122 V HA 0.552 4.672 4.120 -0.000 0.000 0.245 122 V C 0.763 176.755 176.094 -0.171 0.000 1.114 122 V CA 0.869 63.099 62.300 -0.116 0.000 1.108 122 V CB 0.274 32.102 31.823 0.009 0.000 0.798 122 V HN 0.908 nan 8.190 nan 0.000 0.471 123 G N -0.063 108.598 108.800 -0.231 0.000 2.733 123 G HA2 0.543 4.503 3.960 -0.000 0.000 0.289 123 G HA3 0.543 4.503 3.960 -0.000 0.000 0.289 123 G C -1.755 172.946 174.900 -0.331 0.000 1.473 123 G CA -0.213 44.746 45.100 -0.235 0.000 1.123 123 G HN 0.106 nan 8.290 nan 0.000 0.544 124 V N 4.110 123.772 119.914 -0.419 0.000 2.313 124 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 124 V C -1.898 174.063 176.094 -0.223 0.000 1.017 124 V CA -1.578 60.403 62.300 -0.531 0.000 0.823 124 V CB 1.483 32.739 31.823 -0.945 0.000 1.010 124 V HN 0.599 nan 8.190 nan 0.000 0.443 125 P HA 0.102 nan 4.420 nan 0.000 0.263 125 P C 0.445 177.781 177.300 0.059 0.000 1.175 125 P CA 0.783 63.898 63.100 0.025 0.000 0.761 125 P CB 0.415 32.175 31.700 0.100 0.000 0.794 126 A N 2.842 125.689 122.820 0.045 0.000 2.667 126 A HA -0.143 4.177 4.320 -0.000 0.000 0.298 126 A C 1.737 179.384 177.584 0.105 0.000 1.483 126 A CA 0.958 53.035 52.037 0.066 0.000 0.738 126 A CB -2.086 16.962 19.000 0.080 0.000 1.067 126 A HN 0.718 nan 8.150 nan 0.000 0.451 127 G N 0.392 109.207 108.800 0.025 0.000 2.433 127 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 127 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 127 G C 1.344 176.273 174.900 0.049 0.000 1.186 127 G CA 1.368 46.465 45.100 -0.005 0.000 0.779 127 G HN 0.920 nan 8.290 nan 0.000 0.543 128 K N 1.072 121.486 120.400 0.022 0.000 2.044 128 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 128 K C 1.913 178.530 176.600 0.028 0.000 1.049 128 K CA 1.355 57.655 56.287 0.021 0.000 0.945 128 K CB -0.567 31.936 32.500 0.004 0.000 0.724 128 K HN 0.130 nan 8.250 nan 0.000 0.440 129 D N 0.954 121.369 120.400 0.026 0.000 2.084 129 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 129 D C 1.893 178.193 176.300 -0.001 0.000 0.990 129 D CA 1.966 55.973 54.000 0.013 0.000 0.826 129 D CB -0.219 40.589 40.800 0.014 0.000 0.971 129 D HN 0.308 nan 8.370 nan 0.000 0.453 130 A N -0.238 122.588 122.820 0.010 0.000 1.862 130 A HA -0.040 4.279 4.320 -0.000 0.000 0.211 130 A C 1.853 179.340 177.584 -0.161 0.000 1.220 130 A CA 0.583 52.558 52.037 -0.102 0.000 0.616 130 A CB -0.813 18.092 19.000 -0.159 0.000 0.878 130 A HN 0.184 nan 8.150 nan 0.000 0.453 131 Y N -0.315 119.958 120.300 -0.045 0.000 2.517 131 Y HA 0.326 4.876 4.550 -0.000 0.000 0.281 131 Y C 1.783 177.661 175.900 -0.036 0.000 1.125 131 Y CA 0.235 58.307 58.100 -0.047 0.000 1.283 131 Y CB -0.074 38.340 38.460 -0.077 0.000 1.042 131 Y HN 0.452 nan 8.280 nan 0.000 0.547 132 G N 1.557 110.417 108.800 0.101 0.000 2.323 132 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.292 132 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.292 132 G C 0.351 175.279 174.900 0.046 0.000 1.040 132 G CA 0.563 45.694 45.100 0.051 0.000 0.942 132 G HN 0.776 nan 8.290 nan 0.000 0.506 133 N N -2.298 116.428 118.700 0.043 0.000 2.758 133 N HA -0.284 4.456 4.740 -0.000 0.000 0.245 133 N C 1.242 176.760 175.510 0.013 0.000 1.059 133 N CA 1.618 54.672 53.050 0.005 0.000 0.900 133 N CB -0.682 37.800 38.487 -0.008 0.000 1.145 133 N HN 0.562 nan 8.380 nan 0.000 0.590 134 Q N -0.185 119.648 119.800 0.055 0.000 2.482 134 Q HA 0.125 4.465 4.340 -0.000 0.000 0.209 134 Q C 0.313 176.359 176.000 0.076 0.000 0.961 134 Q CA 0.351 56.193 55.803 0.064 0.000 0.945 134 Q CB 0.009 28.794 28.738 0.078 0.000 1.012 134 Q HN 0.578 nan 8.270 nan 0.000 0.515 135 L N 1.300 122.540 121.223 0.028 0.000 2.278 135 L HA 0.214 4.554 4.340 -0.000 0.000 0.287 135 L C -0.208 176.639 176.870 -0.039 0.000 1.072 135 L CA -0.046 54.768 54.840 -0.043 0.000 0.819 135 L CB 0.652 42.458 42.059 -0.421 0.000 1.176 135 L HN -0.226 nan 8.230 nan 0.000 0.435 136 K N 4.752 125.205 120.400 0.089 0.000 2.284 136 K HA 0.157 4.477 4.320 -0.000 0.000 0.287 136 K C 0.688 177.340 176.600 0.087 0.000 1.081 136 K CA -0.161 56.155 56.287 0.047 0.000 0.910 136 K CB 0.713 33.230 32.500 0.028 0.000 1.088 136 K HN 0.701 nan 8.250 nan 0.000 0.478 137 K N 0.863 121.243 120.400 -0.034 0.000 2.025 137 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 137 K C 1.984 178.560 176.600 -0.039 0.000 1.049 137 K CA 1.618 57.868 56.287 -0.061 0.000 0.933 137 K CB -0.112 32.281 32.500 -0.178 0.000 0.714 137 K HN 0.679 nan 8.250 nan 0.000 0.438 138 S N 1.821 117.474 115.700 -0.079 0.000 2.428 138 S HA -0.216 4.254 4.470 -0.000 0.000 0.240 138 S C 1.273 175.780 174.600 -0.156 0.000 1.036 138 S CA 1.888 60.034 58.200 -0.090 0.000 1.009 138 S CB -0.385 62.766 63.200 -0.083 0.000 0.803 138 S HN 0.189 nan 8.310 nan 0.000 0.486 139 D N -0.304 119.898 120.400 -0.330 0.000 2.349 139 D HA 0.088 4.728 4.640 -0.000 0.000 0.215 139 D C -0.299 175.546 176.300 -0.758 0.000 1.016 139 D CA 0.360 53.980 54.000 -0.633 0.000 0.870 139 D CB -0.144 40.095 40.800 -0.935 0.000 0.917 139 D HN 0.737 nan 8.370 nan 0.000 0.524 140 W N 1.864 123.195 121.300 0.051 0.000 1.639 140 W HA 0.305 4.965 4.660 -0.000 0.000 0.307 140 W C -0.171 176.463 176.519 0.192 0.000 0.809 140 W CA -0.813 56.619 57.345 0.144 0.000 2.583 140 W CB -0.323 29.242 29.460 0.176 0.000 2.213 140 W HN -0.322 nan 8.180 nan 0.000 0.549 141 N N 0.815 119.689 118.700 0.289 0.000 2.466 141 N HA 0.471 5.211 4.740 -0.000 0.000 0.294 141 N C -0.363 175.336 175.510 0.316 0.000 1.129 141 N CA -1.053 52.186 53.050 0.314 0.000 0.931 141 N CB 1.519 40.111 38.487 0.175 0.000 1.193 141 N HN -0.119 nan 8.380 nan 0.000 0.500 142 L N 2.212 123.613 121.223 0.296 0.000 2.667 142 L HA -0.056 4.284 4.340 -0.000 0.000 0.278 142 L C 0.811 177.778 176.870 0.161 0.000 1.217 142 L CA 0.228 55.136 54.840 0.113 0.000 0.935 142 L CB -0.168 41.826 42.059 -0.107 0.000 1.193 142 L HN 0.361 nan 8.230 nan 0.000 0.493 143 R N 4.294 124.873 120.500 0.132 0.000 2.486 143 R HA 0.066 4.406 4.340 -0.000 0.000 0.303 143 R C -2.218 174.181 176.300 0.165 0.000 0.958 143 R CA -1.368 54.812 56.100 0.132 0.000 1.077 143 R CB -0.428 29.937 30.300 0.107 0.000 0.921 143 R HN 0.310 nan 8.270 nan 0.000 0.406 144 P HA 0.002 nan 4.420 nan 0.000 0.276 144 P C -0.067 177.275 177.300 0.070 0.000 1.230 144 P CA -0.525 62.637 63.100 0.104 0.000 0.776 144 P CB 0.523 32.261 31.700 0.063 0.000 0.888 145 M N 6.964 126.574 119.600 0.016 0.000 2.501 145 M HA 0.023 4.503 4.480 -0.000 0.000 0.363 145 M C -1.652 174.561 176.300 -0.145 0.000 1.708 145 M CA -0.399 54.806 55.300 -0.159 0.000 1.078 145 M CB -0.499 31.830 32.600 -0.452 0.000 2.107 145 M HN 0.195 nan 8.290 nan 0.000 0.466 146 P HA -0.253 nan 4.420 nan 0.000 0.221 146 P C -0.327 176.890 177.300 -0.139 0.000 1.160 146 P CA 1.615 64.641 63.100 -0.124 0.000 0.933 146 P CB 0.030 31.636 31.700 -0.156 0.000 0.793 147 N N -0.685 117.882 118.700 -0.222 0.000 2.354 147 N HA 0.325 5.065 4.740 -0.000 0.000 0.287 147 N C -1.459 173.991 175.510 -0.100 0.000 1.016 147 N CA -0.330 52.618 53.050 -0.170 0.000 0.871 147 N CB 1.044 39.304 38.487 -0.379 0.000 1.299 147 N HN -0.104 nan 8.380 nan 0.000 0.482 148 L N 2.416 123.698 121.223 0.099 0.000 2.438 148 L HA 0.802 5.142 4.340 -0.000 0.000 0.270 148 L C -1.343 175.649 176.870 0.203 0.000 0.972 148 L CA -0.367 54.551 54.840 0.130 0.000 0.831 148 L CB 1.427 43.478 42.059 -0.013 0.000 1.273 148 L HN 0.667 nan 8.230 nan 0.000 0.405 149 A N 2.730 125.693 122.820 0.238 0.000 2.605 149 A HA 0.667 4.987 4.320 -0.000 0.000 0.294 149 A C -1.132 176.505 177.584 0.089 0.000 1.062 149 A CA -0.231 51.865 52.037 0.099 0.000 0.682 149 A CB 1.952 20.942 19.000 -0.016 0.000 1.278 149 A HN 0.711 nan 8.150 nan 0.000 0.410 150 S N 0.437 116.167 115.700 0.049 0.000 2.568 150 S HA 0.748 5.218 4.470 -0.000 0.000 0.302 150 S C -1.115 173.562 174.600 0.129 0.000 1.082 150 S CA -0.435 57.814 58.200 0.081 0.000 1.009 150 S CB 1.389 64.580 63.200 -0.015 0.000 1.069 150 S HN 1.460 nan 8.310 nan 0.000 0.500 151 Y N 2.946 123.287 120.300 0.069 0.000 2.376 151 Y HA 0.388 4.938 4.550 -0.000 0.000 0.326 151 Y C 0.063 175.985 175.900 0.036 0.000 0.970 151 Y CA -0.562 57.551 58.100 0.022 0.000 1.248 151 Y CB 0.634 39.090 38.460 -0.006 0.000 1.117 151 Y HN 0.959 nan 8.280 nan 0.000 0.476 152 K N 4.850 124.902 120.400 -0.580 0.000 3.177 152 K HA -0.279 4.040 4.320 -0.000 0.000 0.266 152 K C 0.887 177.350 176.600 -0.230 0.000 0.937 152 K CA 1.085 57.087 56.287 -0.475 0.000 0.702 152 K CB -1.726 30.367 32.500 -0.680 0.000 1.365 152 K HN 1.268 nan 8.250 nan 0.000 0.466 153 G N -1.065 107.610 108.800 -0.208 0.000 2.284 153 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 153 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 153 G C -0.219 174.502 174.900 -0.297 0.000 1.009 153 G CA -0.208 44.681 45.100 -0.352 0.000 0.625 153 G HN 0.125 nan 8.290 nan 0.000 0.501 154 L N 2.410 123.648 121.223 0.027 0.000 2.312 154 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 154 L C 0.793 177.685 176.870 0.038 0.000 1.091 154 L CA -0.314 54.626 54.840 0.167 0.000 0.846 154 L CB 0.721 43.059 42.059 0.465 0.000 1.219 154 L HN 0.268 nan 8.230 nan 0.000 0.439 155 I N 4.720 125.134 120.570 -0.260 0.000 2.311 155 I HA 0.079 4.249 4.170 -0.000 0.000 0.297 155 I C -0.011 175.925 176.117 -0.302 0.000 1.131 155 I CA 0.043 61.209 61.300 -0.224 0.000 1.289 155 I CB -0.399 37.436 38.000 -0.274 0.000 1.446 155 I HN 0.292 nan 8.210 nan 0.000 0.524 156 F N 3.601 123.543 119.950 -0.013 0.000 2.378 156 F HA 0.674 5.201 4.527 -0.000 0.000 0.325 156 F C 1.057 176.994 175.800 0.228 0.000 1.097 156 F CA -0.240 57.846 58.000 0.144 0.000 1.079 156 F CB 1.483 40.656 39.000 0.289 0.000 1.240 156 F HN 0.336 nan 8.300 nan 0.000 0.519 157 G N 0.059 109.047 108.800 0.314 0.000 2.612 157 G HA2 0.527 4.487 3.960 -0.000 0.000 0.298 157 G HA3 0.527 4.487 3.960 -0.000 0.000 0.298 157 G C -1.803 172.899 174.900 -0.330 0.000 1.336 157 G CA -0.718 44.358 45.100 -0.042 0.000 0.953 157 G HN 0.666 nan 8.290 nan 0.000 0.482 158 S N 0.180 115.457 115.700 -0.704 0.000 2.540 158 S HA 0.455 4.925 4.470 -0.000 0.000 0.275 158 S C -0.045 174.248 174.600 -0.512 0.000 1.123 158 S CA -0.570 57.154 58.200 -0.792 0.000 0.907 158 S CB 1.679 63.959 63.200 -1.534 0.000 1.081 158 S HN 0.345 nan 8.310 nan 0.000 0.476 159 L N 2.437 123.455 121.223 -0.342 0.000 2.509 159 L HA 0.441 4.781 4.340 -0.000 0.000 0.222 159 L C 0.354 177.119 176.870 -0.174 0.000 1.123 159 L CA 0.890 55.607 54.840 -0.206 0.000 0.856 159 L CB -0.275 41.707 42.059 -0.129 0.000 0.985 159 L HN 0.693 nan 8.230 nan 0.000 0.456 160 D N -0.757 119.528 120.400 -0.191 0.000 2.329 160 D HA 0.226 4.866 4.640 -0.000 0.000 0.232 160 D C -1.845 174.348 176.300 -0.178 0.000 1.088 160 D CA -2.202 51.746 54.000 -0.086 0.000 0.835 160 D CB 1.925 42.785 40.800 0.100 0.000 1.078 160 D HN -0.064 nan 8.370 nan 0.000 0.495 161 P HA -0.005 nan 4.420 nan 0.000 0.227 161 P C 0.079 177.233 177.300 -0.243 0.000 1.161 161 P CA 0.643 63.570 63.100 -0.289 0.000 0.788 161 P CB 0.232 31.686 31.700 -0.410 0.000 0.822 162 H N -0.409 118.664 119.070 0.006 0.000 2.579 162 H HA 0.611 5.167 4.556 -0.000 0.000 0.289 162 H C 0.292 175.635 175.328 0.024 0.000 1.270 162 H CA -0.733 55.325 56.048 0.017 0.000 1.060 162 H CB -0.321 29.447 29.762 0.009 0.000 1.554 162 H HN 0.049 nan 8.280 nan 0.000 0.515 163 A N 0.251 123.136 122.820 0.108 0.000 2.354 163 A HA 0.356 4.676 4.320 -0.000 0.000 0.321 163 A C -0.228 177.488 177.584 0.220 0.000 1.125 163 A CA -0.806 51.306 52.037 0.126 0.000 0.799 163 A CB 1.256 20.271 19.000 0.025 0.000 1.293 163 A HN 0.126 nan 8.150 nan 0.000 0.452 164 D N 1.605 122.163 120.400 0.264 0.000 2.506 164 D HA 0.226 4.866 4.640 -0.000 0.000 0.234 164 D C 1.026 177.526 176.300 0.334 0.000 1.143 164 D CA 1.052 55.207 54.000 0.259 0.000 0.871 164 D CB 0.578 41.523 40.800 0.242 0.000 1.190 164 D HN 0.639 nan 8.370 nan 0.000 0.459 165 S N 2.715 118.516 115.700 0.169 0.000 2.563 165 S HA -0.067 4.403 4.470 -0.000 0.000 0.284 165 S C 1.506 175.958 174.600 -0.246 0.000 1.331 165 S CA -0.835 57.398 58.200 0.056 0.000 1.047 165 S CB 0.699 63.902 63.200 0.004 0.000 0.859 165 S HN 0.517 nan 8.310 nan 0.000 0.514 166 L N 1.177 121.970 121.223 -0.718 0.000 2.127 166 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 166 L C 2.339 178.822 176.870 -0.645 0.000 1.089 166 L CA 2.029 56.106 54.840 -1.271 0.000 0.757 166 L CB -1.241 39.949 42.059 -1.449 0.000 0.899 166 L HN 0.849 nan 8.230 nan 0.000 0.434 167 E N -0.238 119.731 120.200 -0.386 0.000 2.072 167 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 167 E C 1.710 178.183 176.600 -0.211 0.000 0.985 167 E CA 1.242 57.472 56.400 -0.284 0.000 0.801 167 E CB -0.026 29.585 29.700 -0.149 0.000 0.750 167 E HN 0.555 nan 8.360 nan 0.000 0.452 168 D N 0.005 120.325 120.400 -0.133 0.000 2.178 168 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 168 D C 1.713 177.987 176.300 -0.044 0.000 0.974 168 D CA 0.683 54.653 54.000 -0.050 0.000 0.841 168 D CB -0.255 40.553 40.800 0.013 0.000 0.953 168 D HN 0.216 nan 8.370 nan 0.000 0.478 169 Y N 1.012 121.143 120.300 -0.281 0.000 2.220 169 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 169 Y C 2.059 177.846 175.900 -0.188 0.000 1.129 169 Y CA 1.186 59.045 58.100 -0.401 0.000 1.161 169 Y CB -0.172 38.036 38.460 -0.420 0.000 0.997 169 Y HN -0.105 nan 8.280 nan 0.000 0.522 170 L N -0.474 120.638 121.223 -0.185 0.000 2.109 170 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 170 L C 2.116 178.916 176.870 -0.116 0.000 1.086 170 L CA 0.785 55.466 54.840 -0.266 0.000 0.760 170 L CB -1.259 40.503 42.059 -0.495 0.000 0.910 170 L HN 0.548 nan 8.230 nan 0.000 0.437 171 G N 0.513 109.249 108.800 -0.108 0.000 2.622 171 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.307 171 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.307 171 G C 0.541 175.425 174.900 -0.027 0.000 1.226 171 G CA 0.537 45.617 45.100 -0.034 0.000 0.997 171 G HN 0.280 nan 8.290 nan 0.000 0.551 172 D N 0.621 121.032 120.400 0.019 0.000 2.348 172 D HA 0.077 4.717 4.640 -0.000 0.000 0.216 172 D C 2.469 178.861 176.300 0.154 0.000 0.970 172 D CA 0.336 54.367 54.000 0.052 0.000 0.889 172 D CB -0.014 40.803 40.800 0.028 0.000 0.912 172 D HN 0.281 nan 8.370 nan 0.000 0.524 173 L N 0.683 121.991 121.223 0.142 0.000 2.141 173 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 173 L C 2.056 179.032 176.870 0.176 0.000 1.094 173 L CA 1.068 56.039 54.840 0.218 0.000 0.763 173 L CB -0.079 42.006 42.059 0.044 0.000 0.908 173 L HN -0.008 nan 8.230 nan 0.000 0.437 174 K N -0.662 119.732 120.400 -0.010 0.000 2.144 174 K HA -0.301 4.019 4.320 -0.000 0.000 0.209 174 K C 1.908 178.575 176.600 0.110 0.000 1.047 174 K CA 2.005 58.260 56.287 -0.053 0.000 0.927 174 K CB -0.457 31.943 32.500 -0.166 0.000 0.716 174 K HN 0.223 nan 8.250 nan 0.000 0.454 175 F N 0.363 120.268 119.950 -0.075 0.000 2.171 175 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 175 F C 1.654 177.281 175.800 -0.288 0.000 1.090 175 F CA 1.508 59.365 58.000 -0.239 0.000 1.293 175 F CB -0.060 38.670 39.000 -0.449 0.000 1.013 175 F HN 0.009 nan 8.300 nan 0.000 0.486 176 Y N -0.800 119.661 120.300 0.270 0.000 2.436 176 Y HA 0.067 4.617 4.550 -0.000 0.000 0.288 176 Y C 2.181 178.131 175.900 0.084 0.000 1.112 176 Y CA 0.439 58.656 58.100 0.195 0.000 1.220 176 Y CB -0.486 38.120 38.460 0.244 0.000 1.073 176 Y HN -0.087 nan 8.280 nan 0.000 0.552 177 L N 0.002 121.366 121.223 0.235 0.000 2.127 177 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 177 L C 1.583 178.512 176.870 0.098 0.000 1.089 177 L CA 1.310 56.262 54.840 0.187 0.000 0.757 177 L CB -0.402 41.825 42.059 0.279 0.000 0.899 177 L HN 0.229 nan 8.230 nan 0.000 0.434 178 D N 0.257 120.679 120.400 0.037 0.000 2.117 178 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 178 D C 2.070 178.259 176.300 -0.186 0.000 0.982 178 D CA 1.258 55.203 54.000 -0.091 0.000 0.828 178 D CB -0.125 40.573 40.800 -0.170 0.000 0.967 178 D HN 0.498 nan 8.370 nan 0.000 0.464 179 I N -1.696 118.749 120.570 -0.209 0.000 3.083 179 I HA -0.103 4.067 4.170 -0.000 0.000 0.273 179 I C 1.320 177.215 176.117 -0.370 0.000 1.297 179 I CA 0.774 61.888 61.300 -0.310 0.000 1.452 179 I CB 0.286 38.160 38.000 -0.210 0.000 1.078 179 I HN -0.200 nan 8.210 nan 0.000 0.484 180 V N 0.335 120.130 119.914 -0.199 0.000 3.307 180 V HA 0.142 4.262 4.120 -0.000 0.000 0.244 180 V C 1.881 177.887 176.094 -0.147 0.000 1.196 180 V CA 0.705 62.910 62.300 -0.159 0.000 1.132 180 V CB 0.679 32.472 31.823 -0.050 0.000 0.875 180 V HN 0.408 nan 8.190 nan 0.000 0.468 181 L N -0.953 120.198 121.223 -0.119 0.000 2.470 181 L HA 0.301 4.641 4.340 -0.000 0.000 0.219 181 L C 1.269 178.054 176.870 -0.141 0.000 1.071 181 L CA 0.594 55.371 54.840 -0.104 0.000 0.850 181 L CB 0.113 42.138 42.059 -0.056 0.000 1.040 181 L HN 0.173 nan 8.230 nan 0.000 0.475 182 D N -0.002 120.293 120.400 -0.175 0.000 2.427 182 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 182 D C 1.790 177.970 176.300 -0.199 0.000 1.157 182 D CA 0.102 53.992 54.000 -0.184 0.000 0.828 182 D CB 0.347 41.033 40.800 -0.190 0.000 0.974 182 D HN 0.041 nan 8.370 nan 0.000 0.498 183 R N -0.383 119.985 120.500 -0.220 0.000 2.148 183 R HA 0.022 4.362 4.340 -0.000 0.000 0.223 183 R C 0.921 177.100 176.300 -0.202 0.000 1.088 183 R CA 0.571 56.521 56.100 -0.250 0.000 0.985 183 R CB 0.157 30.279 30.300 -0.298 0.000 0.880 183 R HN 0.145 nan 8.270 nan 0.000 0.451 184 S N -1.013 114.588 115.700 -0.164 0.000 2.634 184 S HA 0.240 4.710 4.470 -0.000 0.000 0.296 184 S C -0.070 174.461 174.600 -0.115 0.000 1.104 184 S CA -1.068 57.050 58.200 -0.138 0.000 0.920 184 S CB 2.221 65.343 63.200 -0.129 0.000 1.111 184 S HN -0.161 nan 8.310 nan 0.000 0.493 185 D N 1.469 121.809 120.400 -0.099 0.000 2.117 185 D HA 0.032 4.672 4.640 -0.000 0.000 0.198 185 D C 2.023 178.278 176.300 -0.075 0.000 0.982 185 D CA 1.857 55.807 54.000 -0.085 0.000 0.828 185 D CB -0.615 40.142 40.800 -0.073 0.000 0.967 185 D HN 0.724 nan 8.370 nan 0.000 0.464 186 A N 0.040 122.819 122.820 -0.069 0.000 2.119 186 A HA 0.419 4.739 4.320 -0.000 0.000 0.216 186 A C 1.272 178.824 177.584 -0.054 0.000 1.152 186 A CA 1.313 53.316 52.037 -0.057 0.000 0.708 186 A CB -0.306 18.665 19.000 -0.049 0.000 0.805 186 A HN 0.369 nan 8.150 nan 0.000 0.460 187 G N -1.991 106.771 108.800 -0.063 0.000 2.710 187 G HA2 0.096 4.056 3.960 -0.000 0.000 0.668 187 G HA3 0.096 4.056 3.960 -0.000 0.000 0.668 187 G C -0.757 174.119 174.900 -0.039 0.000 1.320 187 G CA -0.347 44.723 45.100 -0.051 0.000 0.860 187 G HN 0.641 nan 8.290 nan 0.000 0.538 188 L N 0.893 122.110 121.223 -0.011 0.000 2.421 188 L HA 0.725 5.065 4.340 -0.000 0.000 0.263 188 L C 0.803 177.658 176.870 -0.025 0.000 1.122 188 L CA 0.001 54.803 54.840 -0.063 0.000 0.804 188 L CB 1.411 43.392 42.059 -0.130 0.000 1.150 188 L HN 0.979 nan 8.230 nan 0.000 0.457 189 Q N 1.480 121.204 119.800 -0.126 0.000 2.347 189 Q HA 0.579 4.919 4.340 -0.000 0.000 0.271 189 Q C -1.782 174.109 176.000 -0.182 0.000 1.064 189 Q CA -0.885 54.865 55.803 -0.088 0.000 0.800 189 Q CB 1.866 30.583 28.738 -0.035 0.000 1.304 189 Q HN 0.302 nan 8.270 nan 0.000 0.438 190 V N 3.084 122.935 119.914 -0.106 0.000 2.455 190 V HA 0.154 4.274 4.120 -0.000 0.000 0.273 190 V C -0.056 176.055 176.094 0.027 0.000 1.045 190 V CA -0.521 61.753 62.300 -0.044 0.000 0.976 190 V CB 1.208 33.088 31.823 0.096 0.000 0.993 190 V HN 0.658 nan 8.190 nan 0.000 0.475 191 V N 6.466 126.410 119.914 0.050 0.000 2.389 191 V HA 0.593 4.713 4.120 -0.000 0.000 0.264 191 V C 1.277 177.425 176.094 0.091 0.000 1.049 191 V CA 1.124 63.478 62.300 0.090 0.000 0.932 191 V CB -0.127 31.820 31.823 0.207 0.000 1.011 191 V HN 1.219 nan 8.190 nan 0.000 0.475 192 G N 4.534 113.363 108.800 0.049 0.000 5.356 192 G HA2 0.026 3.986 3.960 -0.000 0.000 0.309 192 G HA3 0.026 3.986 3.960 -0.000 0.000 0.309 192 G C 0.298 175.229 174.900 0.053 0.000 1.451 192 G CA 0.065 45.186 45.100 0.035 0.000 0.978 192 G HN 2.093 nan 8.290 nan 0.000 0.771 193 A N 0.065 122.924 122.820 0.065 0.000 2.583 193 A HA 0.726 5.046 4.320 -0.000 0.000 0.292 193 A C -2.973 174.605 177.584 -0.010 0.000 1.045 193 A CA 0.299 52.363 52.037 0.044 0.000 0.672 193 A CB 0.769 19.785 19.000 0.026 0.000 1.283 193 A HN 0.991 nan 8.150 nan 0.000 0.419 194 P HA 0.295 nan 4.420 nan 0.000 0.274 194 P C -0.925 176.324 177.300 -0.086 0.000 1.231 194 P CA 0.000 62.875 63.100 -0.375 0.000 0.790 194 P CB 0.477 31.560 31.700 -1.027 0.000 0.951 195 Q N 1.565 121.409 119.800 0.072 0.000 2.296 195 Q HA 0.291 4.630 4.340 -0.000 0.000 0.262 195 Q C 0.177 176.359 176.000 0.304 0.000 0.981 195 Q CA 0.046 55.984 55.803 0.224 0.000 0.905 195 Q CB 1.000 29.928 28.738 0.317 0.000 1.186 195 Q HN 0.267 nan 8.270 nan 0.000 0.399 196 R N 2.930 123.592 120.500 0.271 0.000 2.439 196 R HA 0.446 4.786 4.340 -0.000 0.000 0.310 196 R C -1.333 175.184 176.300 0.361 0.000 0.955 196 R CA -0.423 55.803 56.100 0.210 0.000 0.853 196 R CB 1.193 31.539 30.300 0.076 0.000 1.171 196 R HN 0.734 nan 8.270 nan 0.000 0.449 197 W N 0.843 122.177 121.300 0.057 0.000 3.042 197 W HA 0.543 5.203 4.660 -0.000 0.000 0.342 197 W C -1.801 174.777 176.519 0.099 0.000 1.240 197 W CA -1.001 56.387 57.345 0.071 0.000 1.166 197 W CB 0.663 30.169 29.460 0.076 0.000 1.469 197 W HN 0.030 nan 8.180 nan 0.000 0.579 198 V N 4.125 124.166 119.914 0.212 0.000 2.328 198 V HA 0.329 4.449 4.120 -0.000 0.000 0.278 198 V C 0.306 176.496 176.094 0.160 0.000 1.021 198 V CA -0.744 61.613 62.300 0.095 0.000 0.838 198 V CB 0.354 32.238 31.823 0.101 0.000 0.999 198 V HN 0.470 nan 8.190 nan 0.000 0.447 199 I N 4.328 124.955 120.570 0.095 0.000 2.440 199 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 199 I C 0.121 176.319 176.117 0.134 0.000 0.995 199 I CA -0.593 60.816 61.300 0.182 0.000 1.306 199 I CB 1.539 39.688 38.000 0.249 0.000 1.407 199 I HN 0.619 nan 8.210 nan 0.000 0.501 200 D N 4.976 125.452 120.400 0.127 0.000 2.896 200 D HA 0.458 5.098 4.640 -0.000 0.000 0.240 200 D C -0.358 175.996 176.300 0.089 0.000 1.193 200 D CA -0.235 53.818 54.000 0.088 0.000 0.983 200 D CB 0.592 41.432 40.800 0.067 0.000 1.074 200 D HN 0.546 nan 8.370 nan 0.000 0.496 201 A N 1.257 124.137 122.820 0.100 0.000 2.520 201 A HA 0.372 4.692 4.320 -0.000 0.000 0.298 201 A C -0.404 177.207 177.584 0.045 0.000 1.051 201 A CA -1.006 51.085 52.037 0.091 0.000 0.690 201 A CB 1.469 20.580 19.000 0.185 0.000 1.281 201 A HN 0.294 nan 8.150 nan 0.000 0.402 202 N N 2.649 121.338 118.700 -0.019 0.000 2.492 202 N HA -0.021 4.719 4.740 -0.000 0.000 0.262 202 N C 1.423 176.860 175.510 -0.121 0.000 1.202 202 N CA 0.128 53.145 53.050 -0.055 0.000 0.926 202 N CB 0.489 38.894 38.487 -0.137 0.000 1.078 202 N HN 0.896 nan 8.380 nan 0.000 0.454 203 W N 5.156 126.425 121.300 -0.052 0.000 2.342 203 W HA -0.136 4.524 4.660 -0.000 0.000 0.297 203 W C 0.765 177.134 176.519 -0.250 0.000 1.213 203 W CA 0.455 57.749 57.345 -0.085 0.000 1.251 203 W CB -0.547 28.975 29.460 0.103 0.000 1.136 203 W HN 0.520 nan 8.180 nan 0.000 0.526 204 K N 0.994 120.816 120.400 -0.965 0.000 2.360 204 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 204 K C 2.129 178.328 176.600 -0.668 0.000 1.046 204 K CA 1.374 57.080 56.287 -0.969 0.000 0.940 204 K CB -0.277 31.570 32.500 -1.089 0.000 0.748 204 K HN 0.272 nan 8.250 nan 0.000 0.465 205 L N -0.552 120.253 121.223 -0.696 0.000 2.179 205 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 205 L C 2.421 178.480 176.870 -1.352 0.000 1.096 205 L CA 1.008 55.377 54.840 -0.786 0.000 0.779 205 L CB -0.334 41.352 42.059 -0.622 0.000 0.922 205 L HN 0.262 nan 8.230 nan 0.000 0.443 206 G N -0.702 107.052 108.800 -1.743 0.000 2.396 206 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.214 206 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.214 206 G C 1.776 175.878 174.900 -1.330 0.000 1.166 206 G CA 0.640 44.288 45.100 -2.419 0.000 0.793 206 G HN 0.390 nan 8.290 nan 0.000 0.533 207 A N 1.068 123.273 122.820 -1.025 0.000 1.877 207 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 207 A C 2.080 179.369 177.584 -0.491 0.000 1.186 207 A CA 2.064 53.896 52.037 -0.341 0.000 0.620 207 A CB -0.680 18.331 19.000 0.019 0.000 0.822 207 A HN 0.364 nan 8.150 nan 0.000 0.443 208 D N -0.252 119.785 120.400 -0.605 0.000 2.133 208 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 208 D C 1.796 177.981 176.300 -0.192 0.000 0.997 208 D CA 1.498 55.239 54.000 -0.433 0.000 0.840 208 D CB -0.345 40.276 40.800 -0.300 0.000 0.947 208 D HN 0.564 nan 8.370 nan 0.000 0.452 209 N N -0.817 117.779 118.700 -0.173 0.000 2.166 209 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 209 N C 1.808 177.406 175.510 0.145 0.000 1.019 209 N CA 0.776 53.831 53.050 0.010 0.000 0.856 209 N CB -0.155 38.437 38.487 0.175 0.000 0.993 209 N HN 0.136 nan 8.380 nan 0.000 0.426 210 F N 0.882 120.920 119.950 0.145 0.000 2.416 210 F HA -0.010 4.517 4.527 -0.000 0.000 0.296 210 F C 2.269 178.277 175.800 0.346 0.000 1.099 210 F CA 0.269 58.469 58.000 0.334 0.000 1.427 210 F CB -0.355 38.919 39.000 0.457 0.000 1.079 210 F HN -0.135 nan 8.300 nan 0.000 0.536 211 V N -1.506 118.588 119.914 0.301 0.000 2.287 211 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 211 V C 1.771 178.007 176.094 0.236 0.000 1.053 211 V CA 1.787 64.206 62.300 0.199 0.000 1.027 211 V CB -1.456 30.379 31.823 0.020 0.000 0.646 211 V HN 0.355 nan 8.190 nan 0.000 0.447 212 G N -0.708 108.270 108.800 0.298 0.000 5.648 212 G HA2 0.145 4.105 3.960 -0.000 0.000 0.192 212 G HA3 0.145 4.105 3.960 -0.000 0.000 0.192 212 G C -0.643 174.507 174.900 0.416 0.000 0.694 212 G CA -0.131 45.254 45.100 0.476 0.000 0.654 212 G HN 0.283 nan 8.290 nan 0.000 0.324 213 D N 1.476 122.002 120.400 0.210 0.000 2.499 213 D HA 0.543 5.183 4.640 -0.000 0.000 0.225 213 D C 1.118 177.533 176.300 0.191 0.000 1.124 213 D CA 0.104 54.224 54.000 0.200 0.000 0.938 213 D CB 1.425 42.276 40.800 0.086 0.000 1.014 213 D HN 0.192 nan 8.370 nan 0.000 0.517 214 A N 3.391 126.334 122.820 0.204 0.000 2.140 214 A HA -0.097 4.223 4.320 -0.000 0.000 0.209 214 A C 1.651 179.420 177.584 0.309 0.000 1.181 214 A CA -0.035 52.085 52.037 0.139 0.000 0.824 214 A CB -0.286 18.756 19.000 0.069 0.000 0.879 214 A HN 0.565 nan 8.150 nan 0.000 0.480 215 Y N 2.233 122.704 120.300 0.284 0.000 2.181 215 Y HA -0.340 4.210 4.550 -0.000 0.000 0.284 215 Y C 2.472 178.452 175.900 0.133 0.000 1.179 215 Y CA 2.263 60.467 58.100 0.172 0.000 1.179 215 Y CB -0.547 37.924 38.460 0.018 0.000 0.973 215 Y HN 0.731 nan 8.280 nan 0.000 0.519 216 H N -2.564 116.468 119.070 -0.063 0.000 2.495 216 H HA -0.037 4.519 4.556 -0.000 0.000 0.287 216 H C 1.671 176.958 175.328 -0.068 0.000 1.033 216 H CA 1.481 57.422 56.048 -0.178 0.000 1.307 216 H CB -1.168 28.544 29.762 -0.083 0.000 1.401 216 H HN 0.260 nan 8.280 nan 0.000 0.555 217 T N 2.428 116.717 114.554 -0.442 0.000 2.755 217 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 217 T C 2.117 176.789 174.700 -0.047 0.000 1.041 217 T CA 2.578 64.594 62.100 -0.141 0.000 1.147 217 T CB -0.298 68.668 68.868 0.164 0.000 0.847 217 T HN 0.596 nan 8.240 nan 0.000 0.478 218 M N -1.616 117.955 119.600 -0.048 0.000 2.466 218 M HA 0.327 4.807 4.480 -0.000 0.000 0.265 218 M C 2.222 178.452 176.300 -0.117 0.000 1.122 218 M CA 0.973 56.251 55.300 -0.037 0.000 1.157 218 M CB -0.457 32.166 32.600 0.038 0.000 1.352 218 M HN 0.151 nan 8.290 nan 0.000 0.464 219 M N 1.754 121.242 119.600 -0.187 0.000 2.257 219 M HA 0.032 4.512 4.480 -0.000 0.000 0.260 219 M C 2.374 178.542 176.300 -0.220 0.000 1.102 219 M CA 2.131 57.319 55.300 -0.187 0.000 1.169 219 M CB -0.634 31.847 32.600 -0.198 0.000 1.323 219 M HN 0.371 nan 8.290 nan 0.000 0.447 220 T N -0.435 113.942 114.554 -0.295 0.000 2.821 220 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 220 T C 1.104 175.493 174.700 -0.519 0.000 1.046 220 T CA 1.235 63.091 62.100 -0.407 0.000 1.139 220 T CB -0.385 68.222 68.868 -0.437 0.000 0.871 220 T HN 0.497 nan 8.240 nan 0.000 0.454 221 H N 0.679 119.610 119.070 -0.231 0.000 2.605 221 H HA 0.381 4.937 4.556 -0.000 0.000 0.308 221 H C 1.804 176.942 175.328 -0.317 0.000 1.080 221 H CA -0.092 55.743 56.048 -0.354 0.000 1.119 221 H CB 0.066 29.599 29.762 -0.382 0.000 1.479 221 H HN 0.312 nan 8.280 nan 0.000 0.537 222 R N 1.420 121.814 120.500 -0.176 0.000 2.115 222 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 222 R C 1.861 178.070 176.300 -0.152 0.000 1.111 222 R CA 1.520 57.535 56.100 -0.142 0.000 0.976 222 R CB -0.080 30.145 30.300 -0.126 0.000 0.870 222 R HN 0.239 nan 8.270 nan 0.000 0.445 223 S N 0.121 115.711 115.700 -0.184 0.000 2.370 223 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 223 S C 1.791 176.266 174.600 -0.208 0.000 1.033 223 S CA 1.398 59.489 58.200 -0.182 0.000 1.011 223 S CB -0.260 62.821 63.200 -0.199 0.000 0.852 223 S HN 0.204 nan 8.310 nan 0.000 0.457 224 M N 1.146 120.556 119.600 -0.316 0.000 2.394 224 M HA 0.175 4.655 4.480 -0.000 0.000 0.264 224 M C 2.106 178.295 176.300 -0.184 0.000 1.073 224 M CA 0.444 55.529 55.300 -0.359 0.000 1.111 224 M CB -1.338 30.723 32.600 -0.899 0.000 1.401 224 M HN 0.220 nan 8.290 nan 0.000 0.448 225 V N -0.142 119.680 119.914 -0.152 0.000 2.548 225 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 225 V C 2.165 178.226 176.094 -0.056 0.000 1.055 225 V CA 1.431 63.681 62.300 -0.084 0.000 1.065 225 V CB -0.515 31.263 31.823 -0.074 0.000 0.681 225 V HN 0.411 nan 8.190 nan 0.000 0.462 226 E N -0.149 120.010 120.200 -0.069 0.000 2.152 226 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 226 E C 1.952 178.534 176.600 -0.031 0.000 0.983 226 E CA 0.820 57.192 56.400 -0.048 0.000 0.818 226 E CB 0.005 29.668 29.700 -0.062 0.000 0.758 226 E HN 0.526 nan 8.360 nan 0.000 0.467 227 L N -1.352 119.849 121.223 -0.037 0.000 2.558 227 L HA 0.229 4.569 4.340 -0.000 0.000 0.225 227 L C 1.235 178.131 176.870 0.044 0.000 1.128 227 L CA 0.350 55.190 54.840 0.000 0.000 0.868 227 L CB 0.313 42.357 42.059 -0.025 0.000 1.006 227 L HN 0.276 nan 8.230 nan 0.000 0.454 228 G N 0.222 109.038 108.800 0.027 0.000 2.142 228 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 228 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 228 G C 0.350 175.299 174.900 0.081 0.000 1.015 228 G CA 0.032 45.160 45.100 0.047 0.000 0.716 228 G HN 0.211 nan 8.290 nan 0.000 0.508 229 L N -0.028 121.252 121.223 0.096 0.000 2.590 229 L HA 0.723 5.063 4.340 -0.000 0.000 0.227 229 L C 1.559 178.603 176.870 0.290 0.000 1.099 229 L CA 1.489 56.448 54.840 0.199 0.000 0.872 229 L CB 0.436 42.636 42.059 0.235 0.000 1.088 229 L HN 0.653 nan 8.230 nan 0.000 0.479 230 A N -1.001 121.913 122.820 0.157 0.000 2.380 230 A HA 0.771 5.091 4.320 -0.000 0.000 0.315 230 A C -2.523 175.009 177.584 -0.088 0.000 1.101 230 A CA -1.550 50.535 52.037 0.080 0.000 0.771 230 A CB 0.475 19.497 19.000 0.037 0.000 1.287 230 A HN -0.144 nan 8.150 nan 0.000 0.436 231 P HA 0.139 nan 4.420 nan 0.000 0.260 231 P C -1.997 175.183 177.300 -0.201 0.000 1.185 231 P CA -0.448 62.463 63.100 -0.315 0.000 0.763 231 P CB 0.246 31.451 31.700 -0.825 0.000 0.776 232 P HA -0.053 nan 4.420 nan 0.000 0.229 232 P C 0.077 177.423 177.300 0.076 0.000 1.160 232 P CA 1.001 64.107 63.100 0.011 0.000 0.777 232 P CB 0.132 31.847 31.700 0.025 0.000 0.814 233 D N 0.101 120.581 120.400 0.134 0.000 2.325 233 D HA 0.080 4.720 4.640 -0.000 0.000 0.251 233 D C -1.603 174.894 176.300 0.328 0.000 1.196 233 D CA -2.294 51.839 54.000 0.221 0.000 0.866 233 D CB 0.621 41.580 40.800 0.264 0.000 1.101 233 D HN -0.060 nan 8.370 nan 0.000 0.476 234 P HA -0.103 nan 4.420 nan 0.000 0.226 234 P C -0.229 177.315 177.300 0.407 0.000 1.146 234 P CA 0.994 64.277 63.100 0.305 0.000 0.773 234 P CB 0.001 31.816 31.700 0.191 0.000 0.772 235 Q N -1.472 118.549 119.800 0.367 0.000 2.182 235 Q HA 0.228 4.568 4.340 -0.000 0.000 0.305 235 Q C 0.745 176.851 176.000 0.176 0.000 0.880 235 Q CA -0.488 55.477 55.803 0.271 0.000 1.131 235 Q CB -0.671 28.160 28.738 0.155 0.000 1.237 235 Q HN 0.266 nan 8.270 nan 0.000 0.447 236 F N -0.713 119.355 119.950 0.196 0.000 2.325 236 F HA 0.268 4.795 4.527 -0.000 0.000 0.299 236 F C 1.729 177.616 175.800 0.145 0.000 1.090 236 F CA 0.720 58.878 58.000 0.263 0.000 1.392 236 F CB 0.036 39.173 39.000 0.230 0.000 1.053 236 F HN 0.155 nan 8.300 nan 0.000 0.521 237 A N 0.596 122.801 122.820 -1.025 0.000 2.123 237 A HA 0.115 4.435 4.320 -0.000 0.000 0.214 237 A C 1.922 179.073 177.584 -0.721 0.000 1.152 237 A CA 0.575 51.993 52.037 -1.032 0.000 0.728 237 A CB -0.878 17.283 19.000 -1.397 0.000 0.814 237 A HN 0.407 nan 8.150 nan 0.000 0.464 238 L N -0.907 119.861 121.223 -0.758 0.000 2.127 238 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 238 L C 0.381 176.960 176.870 -0.486 0.000 1.089 238 L CA 1.271 55.757 54.840 -0.590 0.000 0.757 238 L CB -0.814 40.893 42.059 -0.586 0.000 0.899 238 L HN 0.527 nan 8.230 nan 0.000 0.434 239 Y N -0.408 119.837 120.300 -0.092 0.000 2.636 239 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 239 Y C 0.964 176.861 175.900 -0.006 0.000 1.286 239 Y CA -0.045 58.049 58.100 -0.010 0.000 1.688 239 Y CB -0.551 37.937 38.460 0.045 0.000 1.662 239 Y HN 0.024 nan 8.280 nan 0.000 0.465 240 G N 0.483 109.305 108.800 0.038 0.000 2.619 240 G HA2 0.568 4.528 3.960 -0.000 0.000 0.305 240 G HA3 0.568 4.528 3.960 -0.000 0.000 0.305 240 G C -1.909 172.967 174.900 -0.039 0.000 1.330 240 G CA -0.817 44.302 45.100 0.032 0.000 0.789 240 G HN 0.137 nan 8.290 nan 0.000 0.487 241 E N -1.498 118.658 120.200 -0.072 0.000 2.343 241 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 241 E C -1.858 174.666 176.600 -0.126 0.000 0.910 241 E CA -0.692 55.568 56.400 -0.233 0.000 0.757 241 E CB 1.819 31.166 29.700 -0.588 0.000 1.218 241 E HN 0.550 nan 8.360 nan 0.000 0.435 242 H N 3.422 122.372 119.070 -0.201 0.000 2.530 242 H HA 0.451 5.007 4.556 -0.000 0.000 0.246 242 H C -1.017 174.288 175.328 -0.038 0.000 1.346 242 H CA -0.387 55.635 56.048 -0.044 0.000 1.424 242 H CB -0.156 29.666 29.762 0.100 0.000 1.445 242 H HN 0.352 nan 8.280 nan 0.000 0.511 243 I N 4.850 125.252 120.570 -0.281 0.000 2.428 243 I HA 0.251 4.421 4.170 -0.000 0.000 0.296 243 I C 0.169 176.199 176.117 -0.145 0.000 0.985 243 I CA -0.385 60.748 61.300 -0.277 0.000 1.260 243 I CB 0.814 38.543 38.000 -0.452 0.000 1.389 243 I HN 0.592 nan 8.210 nan 0.000 0.484 244 H N 2.099 121.069 119.070 -0.166 0.000 3.008 244 H HA 0.647 5.203 4.556 -0.000 0.000 0.354 244 H C -1.380 173.916 175.328 -0.053 0.000 1.252 244 H CA -0.843 55.149 56.048 -0.093 0.000 1.117 244 H CB 1.285 31.016 29.762 -0.051 0.000 1.857 244 H HN 0.466 nan 8.280 nan 0.000 0.547 245 T N -0.111 114.460 114.554 0.028 0.000 2.841 245 T HA 0.527 4.877 4.350 -0.000 0.000 0.276 245 T C 0.752 175.387 174.700 -0.108 0.000 1.003 245 T CA -0.022 62.053 62.100 -0.043 0.000 0.995 245 T CB 1.397 70.317 68.868 0.085 0.000 1.260 245 T HN 0.779 nan 8.240 nan 0.000 0.581 246 G N -1.419 107.235 108.800 -0.242 0.000 2.588 246 G HA2 0.423 4.383 3.960 -0.000 0.000 0.281 246 G HA3 0.423 4.383 3.960 -0.000 0.000 0.281 246 G C -0.474 173.979 174.900 -0.746 0.000 1.236 246 G CA -0.279 44.535 45.100 -0.477 0.000 0.969 246 G HN 1.037 nan 8.290 nan 0.000 0.504 247 H N -1.731 116.678 119.070 -1.102 0.000 2.992 247 H HA -0.227 4.329 4.556 -0.000 0.000 0.266 247 H C 1.818 176.152 175.328 -1.658 0.000 1.200 247 H CA 1.348 56.257 56.048 -1.897 0.000 1.135 247 H CB -1.160 27.668 29.762 -1.558 0.000 1.282 247 H HN 1.791 nan 8.280 nan 0.000 0.351 248 G N -1.046 107.223 108.800 -0.885 0.000 2.234 248 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.260 248 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.260 248 G C 0.329 175.297 174.900 0.114 0.000 0.987 248 G CA 0.732 45.622 45.100 -0.351 0.000 0.625 248 G HN 0.815 nan 8.290 nan 0.000 0.532 249 H N 0.263 119.423 119.070 0.149 0.000 2.765 249 H HA 0.451 5.007 4.556 -0.000 0.000 0.385 249 H C 1.024 176.476 175.328 0.206 0.000 1.562 249 H CA 0.432 56.627 56.048 0.245 0.000 1.473 249 H CB 0.498 30.339 29.762 0.132 0.000 1.536 249 H HN 1.205 nan 8.280 nan 0.000 0.610 250 G N -0.769 108.214 108.800 0.306 0.000 2.368 250 G HA2 0.371 4.331 3.960 -0.000 0.000 0.303 250 G HA3 0.371 4.331 3.960 -0.000 0.000 0.303 250 G C -1.690 173.248 174.900 0.063 0.000 1.590 250 G CA -0.466 44.719 45.100 0.141 0.000 0.938 250 G HN 0.719 nan 8.290 nan 0.000 0.675 251 L N -1.484 119.683 121.223 -0.095 0.000 2.485 251 L HA 1.107 5.447 4.340 -0.000 0.000 0.245 251 L C 0.031 176.714 176.870 -0.311 0.000 1.137 251 L CA -0.666 54.093 54.840 -0.135 0.000 0.954 251 L CB 1.657 43.643 42.059 -0.121 0.000 1.560 251 L HN 1.750 nan 8.230 nan 0.000 0.403 252 G N 0.470 108.993 108.800 -0.461 0.000 2.734 252 G HA2 0.671 4.631 3.960 -0.000 0.000 0.293 252 G HA3 0.671 4.631 3.960 -0.000 0.000 0.293 252 G C -1.712 172.974 174.900 -0.356 0.000 1.422 252 G CA -0.472 44.326 45.100 -0.504 0.000 1.177 252 G HN 0.593 nan 8.290 nan 0.000 0.565 253 I N 2.269 122.790 120.570 -0.082 0.000 2.406 253 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 253 I C -0.452 175.759 176.117 0.156 0.000 0.999 253 I CA -0.755 60.599 61.300 0.090 0.000 1.124 253 I CB 2.058 40.167 38.000 0.182 0.000 1.289 253 I HN 0.221 nan 8.210 nan 0.000 0.441 254 I N 4.725 125.456 120.570 0.268 0.000 2.465 254 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 254 I C 0.405 176.684 176.117 0.271 0.000 1.014 254 I CA -0.252 61.236 61.300 0.313 0.000 1.093 254 I CB 2.096 40.394 38.000 0.496 0.000 1.267 254 I HN 0.655 nan 8.210 nan 0.000 0.431 255 G N 5.500 114.430 108.800 0.217 0.000 2.932 255 G HA2 0.786 4.746 3.960 -0.000 0.000 0.283 255 G HA3 0.786 4.746 3.960 -0.000 0.000 0.283 255 G C -3.015 171.963 174.900 0.130 0.000 1.336 255 G CA -1.352 43.819 45.100 0.119 0.000 1.056 255 G HN 0.294 nan 8.290 nan 0.000 0.522 256 P HA 0.417 nan 4.420 nan 0.000 0.281 256 P C -2.625 174.542 177.300 -0.222 0.000 1.264 256 P CA -1.648 61.427 63.100 -0.042 0.000 0.824 256 P CB 0.547 32.209 31.700 -0.063 0.000 1.092 257 P HA 0.075 nan 4.420 nan 0.000 0.269 257 P C -1.790 175.295 177.300 -0.359 0.000 1.217 257 P CA -0.792 61.819 63.100 -0.816 0.000 0.783 257 P CB -0.911 30.419 31.700 -0.616 0.000 0.898 258 P HA -0.207 nan 4.420 nan 0.000 0.216 258 P C 1.470 178.726 177.300 -0.073 0.000 1.157 258 P CA 2.103 65.148 63.100 -0.092 0.000 0.880 258 P CB -0.389 31.300 31.700 -0.018 0.000 0.791 259 G N -0.566 108.191 108.800 -0.073 0.000 2.505 259 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 259 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 259 G C 0.747 175.615 174.900 -0.053 0.000 1.237 259 G CA 0.033 45.105 45.100 -0.047 0.000 0.802 259 G HN 0.171 nan 8.290 nan 0.000 0.549 260 M N 2.662 122.221 119.600 -0.068 0.000 2.394 260 M HA 0.027 4.507 4.480 -0.000 0.000 0.394 260 M C -2.207 174.060 176.300 -0.055 0.000 1.611 260 M CA -0.239 55.028 55.300 -0.055 0.000 0.941 260 M CB 0.544 33.108 32.600 -0.061 0.000 2.094 260 M HN 0.021 nan 8.290 nan 0.000 0.485 261 P HA 0.391 nan 4.420 nan 0.000 0.297 261 P C -1.284 175.993 177.300 -0.039 0.000 1.342 261 P CA -0.542 62.533 63.100 -0.041 0.000 0.801 261 P CB 0.914 32.597 31.700 -0.029 0.000 0.920 262 L N 5.487 126.677 121.223 -0.054 0.000 2.362 262 L HA 0.530 4.870 4.340 -0.000 0.000 0.271 262 L C -2.057 174.774 176.870 -0.065 0.000 1.002 262 L CA -2.336 52.472 54.840 -0.052 0.000 0.818 262 L CB 1.102 43.120 42.059 -0.068 0.000 1.298 262 L HN 0.227 nan 8.230 nan 0.000 0.420 263 P HA 0.006 nan 4.420 nan 0.000 0.266 263 P C -0.308 176.932 177.300 -0.100 0.000 1.180 263 P CA 0.070 63.149 63.100 -0.035 0.000 0.765 263 P CB 0.456 32.169 31.700 0.022 0.000 0.806 264 E N 2.276 122.388 120.200 -0.147 0.000 2.392 264 E HA 0.146 4.496 4.350 -0.000 0.000 0.264 264 E C -0.043 176.359 176.600 -0.331 0.000 1.024 264 E CA 0.091 56.258 56.400 -0.389 0.000 0.903 264 E CB -0.022 29.387 29.700 -0.486 0.000 0.963 264 E HN 0.249 nan 8.360 nan 0.000 0.432 265 F N -0.726 119.107 119.950 -0.196 0.000 2.108 265 F HA -0.309 4.218 4.527 -0.000 0.000 0.301 265 F C 1.174 176.820 175.800 -0.256 0.000 0.189 265 F CA 0.115 57.910 58.000 -0.342 0.000 0.866 265 F CB -0.739 38.246 39.000 -0.025 0.000 3.903 265 F HN 0.568 nan 8.300 nan 0.000 0.258 266 M N 1.413 120.983 119.600 -0.050 0.000 2.788 266 M HA 0.190 4.670 4.480 -0.000 0.000 0.224 266 M C 1.452 177.815 176.300 0.106 0.000 1.078 266 M CA 1.549 56.850 55.300 0.000 0.000 1.046 266 M CB -1.026 31.621 32.600 0.079 0.000 1.690 266 M HN 0.979 nan 8.290 nan 0.000 0.532 267 G N 0.269 109.144 108.800 0.124 0.000 2.132 267 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.234 267 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.234 267 G C 0.014 174.995 174.900 0.135 0.000 0.989 267 G CA -0.512 44.678 45.100 0.150 0.000 0.676 267 G HN 0.414 nan 8.290 nan 0.000 0.522 268 L N 0.736 122.005 121.223 0.077 0.000 2.483 268 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 268 L C -1.338 175.395 176.870 -0.228 0.000 1.220 268 L CA -1.552 53.178 54.840 -0.183 0.000 0.833 268 L CB 0.091 42.090 42.059 -0.100 0.000 1.102 268 L HN -0.054 nan 8.230 nan 0.000 0.490 269 P HA -0.023 nan 4.420 nan 0.000 0.264 269 P C 0.083 177.315 177.300 -0.114 0.000 1.183 269 P CA -0.021 62.923 63.100 -0.259 0.000 0.763 269 P CB 0.517 31.952 31.700 -0.441 0.000 0.807 270 E N 2.500 122.702 120.200 0.003 0.000 2.172 270 E HA -0.320 4.030 4.350 -0.000 0.000 0.213 270 E C 1.571 178.150 176.600 -0.035 0.000 1.051 270 E CA 2.107 58.515 56.400 0.013 0.000 0.860 270 E CB -0.785 28.948 29.700 0.055 0.000 0.755 270 E HN 0.610 nan 8.360 nan 0.000 0.462 271 N N 0.850 119.520 118.700 -0.050 0.000 2.512 271 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 271 N C 1.732 177.176 175.510 -0.109 0.000 1.073 271 N CA 1.376 54.386 53.050 -0.066 0.000 0.911 271 N CB 0.016 38.471 38.487 -0.052 0.000 0.964 271 N HN 0.476 nan 8.380 nan 0.000 0.447 272 I N -1.338 119.139 120.570 -0.154 0.000 3.939 272 I HA 0.100 4.269 4.170 -0.000 0.000 0.313 272 I C 1.912 177.893 176.117 -0.227 0.000 1.274 272 I CA -0.173 61.015 61.300 -0.185 0.000 1.301 272 I CB 0.192 38.064 38.000 -0.213 0.000 1.105 272 I HN -0.079 nan 8.210 nan 0.000 0.427 273 V N -0.757 119.010 119.914 -0.244 0.000 2.871 273 V HA -0.033 4.087 4.120 -0.000 0.000 0.256 273 V C 2.124 178.039 176.094 -0.299 0.000 1.082 273 V CA 1.718 63.775 62.300 -0.405 0.000 1.105 273 V CB -0.751 30.809 31.823 -0.438 0.000 0.713 273 V HN 0.537 nan 8.190 nan 0.000 0.473 274 E N 0.358 120.459 120.200 -0.166 0.000 2.106 274 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 274 E C 2.212 178.739 176.600 -0.122 0.000 0.984 274 E CA 1.679 58.013 56.400 -0.109 0.000 0.806 274 E CB 0.005 29.664 29.700 -0.068 0.000 0.750 274 E HN 0.793 nan 8.360 nan 0.000 0.458 275 E N 0.125 120.240 120.200 -0.141 0.000 2.216 275 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 275 E C 2.136 178.637 176.600 -0.165 0.000 0.988 275 E CA 0.505 56.824 56.400 -0.135 0.000 0.834 275 E CB 0.067 29.690 29.700 -0.128 0.000 0.772 275 E HN 0.199 nan 8.360 nan 0.000 0.479 276 L N -0.668 120.421 121.223 -0.223 0.000 2.270 276 L HA 0.108 4.448 4.340 -0.000 0.000 0.210 276 L C 1.769 178.509 176.870 -0.216 0.000 1.104 276 L CA 1.377 56.064 54.840 -0.256 0.000 0.804 276 L CB -0.037 41.812 42.059 -0.349 0.000 0.937 276 L HN -0.145 nan 8.230 nan 0.000 0.450 277 E N 0.666 120.749 120.200 -0.196 0.000 2.150 277 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 277 E C 2.090 178.646 176.600 -0.074 0.000 0.985 277 E CA 1.534 57.873 56.400 -0.100 0.000 0.814 277 E CB 0.040 29.706 29.700 -0.057 0.000 0.752 277 E HN 0.722 nan 8.360 nan 0.000 0.466 278 R N -0.656 119.791 120.500 -0.088 0.000 2.265 278 R HA 0.198 4.538 4.340 -0.000 0.000 0.194 278 R C 1.930 178.177 176.300 -0.089 0.000 0.931 278 R CA 0.120 56.175 56.100 -0.074 0.000 1.032 278 R CB 0.115 30.377 30.300 -0.064 0.000 0.980 278 R HN -0.114 nan 8.270 nan 0.000 0.497 279 R N 0.561 120.993 120.500 -0.114 0.000 2.161 279 R HA 0.250 4.590 4.340 -0.000 0.000 0.213 279 R C 0.012 176.228 176.300 -0.140 0.000 1.055 279 R CA 0.455 56.480 56.100 -0.125 0.000 0.996 279 R CB 0.113 30.327 30.300 -0.143 0.000 0.901 279 R HN 0.154 nan 8.270 nan 0.000 0.456 280 L N 0.765 121.898 121.223 -0.150 0.000 2.325 280 L HA 0.283 4.623 4.340 -0.000 0.000 0.278 280 L C 0.169 176.953 176.870 -0.142 0.000 1.023 280 L CA -0.738 53.996 54.840 -0.177 0.000 0.811 280 L CB 1.864 43.798 42.059 -0.209 0.000 1.249 280 L HN -0.094 nan 8.230 nan 0.000 0.431 281 T N 3.382 117.837 114.554 -0.166 0.000 2.828 281 T HA -0.078 4.272 4.350 -0.000 0.000 0.282 281 T C -1.583 173.069 174.700 -0.081 0.000 1.031 281 T CA -0.293 61.735 62.100 -0.120 0.000 1.136 281 T CB 0.314 69.092 68.868 -0.151 0.000 1.057 281 T HN 0.490 nan 8.240 nan 0.000 0.499 282 P HA -0.096 nan 4.420 nan 0.000 0.218 282 P C 1.089 178.385 177.300 -0.007 0.000 1.146 282 P CA 1.028 64.118 63.100 -0.017 0.000 0.813 282 P CB 0.225 31.918 31.700 -0.012 0.000 0.778 283 E N -0.716 119.477 120.200 -0.011 0.000 2.051 283 E HA -0.124 4.226 4.350 -0.000 0.000 0.189 283 E C 2.169 178.772 176.600 0.005 0.000 0.979 283 E CA 0.847 57.248 56.400 0.002 0.000 0.803 283 E CB -0.734 28.987 29.700 0.035 0.000 0.761 283 E HN 0.290 nan 8.360 nan 0.000 0.451 284 Q N 0.158 119.918 119.800 -0.066 0.000 2.152 284 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 284 Q C 2.109 178.112 176.000 0.006 0.000 0.985 284 Q CA 1.437 57.136 55.803 -0.173 0.000 0.863 284 Q CB -0.046 28.422 28.738 -0.450 0.000 0.904 284 Q HN 0.167 nan 8.270 nan 0.000 0.422 285 V N 0.698 120.640 119.914 0.047 0.000 2.453 285 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 285 V C 1.969 178.209 176.094 0.243 0.000 1.048 285 V CA 1.420 63.839 62.300 0.198 0.000 1.049 285 V CB -0.312 31.611 31.823 0.167 0.000 0.672 285 V HN 0.272 nan 8.190 nan 0.000 0.457 286 E N 0.022 120.292 120.200 0.117 0.000 2.152 286 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 286 E C 2.139 178.786 176.600 0.078 0.000 0.983 286 E CA 0.919 57.360 56.400 0.069 0.000 0.818 286 E CB -0.124 29.587 29.700 0.018 0.000 0.758 286 E HN 0.564 nan 8.360 nan 0.000 0.467 287 I N -0.070 120.561 120.570 0.103 0.000 2.315 287 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 287 I C 2.091 178.374 176.117 0.275 0.000 1.117 287 I CA 0.827 62.233 61.300 0.176 0.000 1.404 287 I CB -0.175 37.940 38.000 0.191 0.000 1.071 287 I HN -0.014 nan 8.210 nan 0.000 0.419 288 F N 1.441 121.475 119.950 0.139 0.000 2.615 288 F HA 0.017 4.544 4.527 -0.000 0.000 0.297 288 F C 2.454 178.343 175.800 0.148 0.000 1.124 288 F CA 0.690 58.795 58.000 0.175 0.000 1.451 288 F CB -0.310 38.809 39.000 0.198 0.000 1.103 288 F HN -0.164 nan 8.300 nan 0.000 0.569 289 R N 0.927 121.404 120.500 -0.039 0.000 2.083 289 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 289 R C -0.817 175.214 176.300 -0.448 0.000 1.137 289 R CA 2.139 57.958 56.100 -0.468 0.000 0.951 289 R CB -1.348 28.733 30.300 -0.365 0.000 0.851 289 R HN 0.211 nan 8.270 nan 0.000 0.434 290 P HA 0.037 nan 4.420 nan 0.000 0.238 290 P C 0.162 177.363 177.300 -0.164 0.000 1.183 290 P CA 0.406 63.401 63.100 -0.175 0.000 0.813 290 P CB 0.048 31.710 31.700 -0.063 0.000 0.944 291 T N -0.269 114.186 114.554 -0.163 0.000 2.939 291 T HA 0.241 4.591 4.350 -0.000 0.000 0.319 291 T C 1.068 175.651 174.700 -0.195 0.000 1.082 291 T CA 0.594 62.633 62.100 -0.101 0.000 1.133 291 T CB 0.205 69.077 68.868 0.007 0.000 1.019 291 T HN 0.101 nan 8.240 nan 0.000 0.548 292 A N 3.792 126.517 122.820 -0.157 0.000 2.263 292 A HA 0.506 4.826 4.320 -0.000 0.000 0.200 292 A C -0.086 177.124 177.584 -0.623 0.000 1.428 292 A CA -0.253 51.538 52.037 -0.409 0.000 1.050 292 A CB 0.629 19.323 19.000 -0.509 0.000 1.226 292 A HN 0.690 nan 8.150 nan 0.000 0.501 293 F N -0.071 120.008 119.950 0.215 0.000 2.561 293 F HA 0.663 5.190 4.527 -0.000 0.000 0.313 293 F C -0.597 175.358 175.800 0.259 0.000 1.126 293 F CA -0.748 57.453 58.000 0.335 0.000 0.918 293 F CB 1.915 41.215 39.000 0.502 0.000 1.199 293 F HN -0.119 nan 8.300 nan 0.000 0.444 294 I N 3.166 123.925 120.570 0.315 0.000 2.447 294 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 294 I C -1.301 174.896 176.117 0.133 0.000 1.023 294 I CA -0.763 60.637 61.300 0.166 0.000 1.083 294 I CB 1.825 39.906 38.000 0.135 0.000 1.245 294 I HN 0.686 nan 8.210 nan 0.000 0.434 295 H N 3.400 122.604 119.070 0.224 0.000 2.689 295 H HA 0.909 5.465 4.556 -0.000 0.000 0.346 295 H C -0.681 174.813 175.328 0.277 0.000 1.037 295 H CA -0.864 55.356 56.048 0.287 0.000 1.234 295 H CB 1.828 31.811 29.762 0.368 0.000 1.572 295 H HN 0.704 nan 8.280 nan 0.000 0.524 296 G N 0.646 109.695 108.800 0.416 0.000 2.660 296 G HA2 0.521 4.481 3.960 -0.000 0.000 0.290 296 G HA3 0.521 4.481 3.960 -0.000 0.000 0.290 296 G C -1.245 173.878 174.900 0.371 0.000 1.432 296 G CA -0.601 44.688 45.100 0.315 0.000 0.807 296 G HN 0.967 nan 8.290 nan 0.000 0.485 297 T N -2.060 112.692 114.554 0.331 0.000 2.876 297 T HA 0.583 4.933 4.350 -0.000 0.000 0.289 297 T C -0.845 174.098 174.700 0.404 0.000 1.014 297 T CA -0.602 61.713 62.100 0.359 0.000 0.986 297 T CB 1.789 70.885 68.868 0.381 0.000 1.021 297 T HN 0.704 nan 8.240 nan 0.000 0.458 298 V N 6.575 126.723 119.914 0.389 0.000 2.284 298 V HA 0.289 4.409 4.120 -0.000 0.000 0.260 298 V C 1.146 177.662 176.094 0.704 0.000 1.084 298 V CA -0.537 61.994 62.300 0.385 0.000 0.894 298 V CB -1.305 30.698 31.823 0.300 0.000 1.119 298 V HN 0.947 nan 8.190 nan 0.000 0.484 299 F N 6.960 127.428 119.950 0.863 0.000 3.276 299 F HA -0.355 4.172 4.527 -0.000 0.000 0.291 299 F C -0.786 175.473 175.800 0.764 0.000 1.439 299 F CA 3.106 61.592 58.000 0.810 0.000 1.529 299 F CB -1.936 37.454 39.000 0.651 0.000 0.680 299 F HN 0.447 nan 8.300 nan 0.000 0.570 300 P HA -0.189 nan 4.420 nan 0.000 0.206 300 P C 0.406 177.801 177.300 0.157 0.000 1.142 300 P CA 3.031 65.840 63.100 -0.485 0.000 0.946 300 P CB -0.212 31.302 31.700 -0.311 0.000 0.777 301 N N -3.030 115.806 118.700 0.228 0.000 2.390 301 N HA 0.157 4.897 4.740 -0.000 0.000 0.259 301 N C -0.806 174.865 175.510 0.268 0.000 1.395 301 N CA -0.283 52.998 53.050 0.385 0.000 0.852 301 N CB -0.731 37.816 38.487 0.099 0.000 1.371 301 N HN 0.072 nan 8.380 nan 0.000 0.491 302 L N 0.270 121.631 121.223 0.229 0.000 2.307 302 L HA 0.775 5.115 4.340 -0.000 0.000 0.284 302 L C -0.807 176.085 176.870 0.037 0.000 1.023 302 L CA -0.088 54.748 54.840 -0.006 0.000 0.810 302 L CB 1.872 43.921 42.059 -0.015 0.000 1.231 302 L HN 0.051 nan 8.230 nan 0.000 0.423 303 S N 5.091 120.687 115.700 -0.173 0.000 2.513 303 S HA 0.712 5.182 4.470 -0.000 0.000 0.299 303 S C -0.549 173.969 174.600 -0.136 0.000 1.087 303 S CA -0.427 57.735 58.200 -0.063 0.000 1.012 303 S CB 1.367 64.483 63.200 -0.140 0.000 1.044 303 S HN 0.560 nan 8.310 nan 0.000 0.485 304 I N 1.739 122.340 120.570 0.052 0.000 2.460 304 I HA 0.642 4.812 4.170 -0.000 0.000 0.298 304 I C 0.541 176.740 176.117 0.137 0.000 0.989 304 I CA -0.290 61.029 61.300 0.032 0.000 1.173 304 I CB 1.830 39.852 38.000 0.035 0.000 1.338 304 I HN 0.720 nan 8.210 nan 0.000 0.456 305 G N 3.686 112.461 108.800 -0.041 0.000 2.760 305 G HA2 0.291 4.251 3.960 -0.000 0.000 0.285 305 G HA3 0.291 4.251 3.960 -0.000 0.000 0.285 305 G C -1.225 173.238 174.900 -0.729 0.000 1.496 305 G CA -0.476 44.343 45.100 -0.469 0.000 1.026 305 G HN 0.673 nan 8.290 nan 0.000 0.536 306 N N 2.596 120.822 118.700 -0.789 0.000 2.800 306 N HA 0.437 5.177 4.740 -0.000 0.000 0.240 306 N C -1.000 174.201 175.510 -0.515 0.000 1.096 306 N CA -0.431 52.320 53.050 -0.499 0.000 0.877 306 N CB 0.571 38.978 38.487 -0.134 0.000 1.138 306 N HN 0.282 nan 8.380 nan 0.000 0.509 307 F N 2.056 121.709 119.950 -0.494 0.000 2.469 307 F HA 0.364 4.891 4.527 -0.000 0.000 0.332 307 F C 0.286 175.866 175.800 -0.367 0.000 1.103 307 F CA -1.052 56.770 58.000 -0.297 0.000 0.979 307 F CB 1.803 40.627 39.000 -0.295 0.000 1.137 307 F HN 0.076 nan 8.300 nan 0.000 0.463 308 L N 5.375 126.564 121.223 -0.057 0.000 2.282 308 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 308 L C -1.062 175.895 176.870 0.145 0.000 1.075 308 L CA 0.131 54.948 54.840 -0.037 0.000 0.839 308 L CB 0.580 42.512 42.059 -0.211 0.000 1.219 308 L HN 0.848 nan 8.230 nan 0.000 0.434 309 M N 2.426 122.206 119.600 0.300 0.000 2.569 309 M HA 0.534 5.014 4.480 -0.000 0.000 0.279 309 M C -0.206 176.275 176.300 0.302 0.000 1.253 309 M CA -0.392 55.120 55.300 0.354 0.000 0.867 309 M CB 2.433 35.317 32.600 0.473 0.000 1.727 309 M HN 0.474 nan 8.290 nan 0.000 0.467 310 G N 0.841 109.787 108.800 0.243 0.000 2.420 310 G HA2 0.345 4.305 3.960 -0.000 0.000 0.284 310 G HA3 0.345 4.305 3.960 -0.000 0.000 0.284 310 G C 0.190 175.180 174.900 0.149 0.000 1.177 310 G CA -0.520 44.688 45.100 0.180 0.000 0.841 310 G HN 0.898 nan 8.290 nan 0.000 0.527 311 K N -0.173 120.285 120.400 0.097 0.000 2.366 311 K HA 0.084 4.404 4.320 -0.000 0.000 0.198 311 K C -0.104 176.522 176.600 0.043 0.000 1.044 311 K CA 1.025 57.334 56.287 0.036 0.000 0.973 311 K CB 0.011 32.513 32.500 0.003 0.000 0.767 311 K HN 0.575 nan 8.250 nan 0.000 0.475 312 D N -1.508 118.943 120.400 0.084 0.000 2.792 312 D HA -0.053 4.587 4.640 -0.000 0.000 0.335 312 D C 0.466 176.866 176.300 0.166 0.000 1.353 312 D CA -0.719 53.363 54.000 0.136 0.000 0.839 312 D CB -0.098 40.788 40.800 0.143 0.000 1.396 312 D HN 0.093 nan 8.370 nan 0.000 0.479 313 H N -0.464 118.614 119.070 0.014 0.000 2.556 313 H HA 0.219 4.775 4.556 -0.000 0.000 0.268 313 H C 0.671 176.010 175.328 0.018 0.000 0.996 313 H CA 0.436 56.493 56.048 0.015 0.000 1.157 313 H CB -0.164 29.596 29.762 -0.002 0.000 1.355 313 H HN 0.363 nan 8.280 nan 0.000 0.597 314 L N -0.075 120.964 121.223 -0.305 0.000 2.966 314 L HA 0.314 4.654 4.340 -0.000 0.000 0.262 314 L C -0.005 176.805 176.870 -0.100 0.000 1.165 314 L CA -0.212 54.467 54.840 -0.269 0.000 0.978 314 L CB 0.661 42.495 42.059 -0.375 0.000 1.337 314 L HN -0.063 nan 8.230 nan 0.000 0.563 315 S N 0.803 116.483 115.700 -0.033 0.000 2.501 315 S HA 0.722 5.192 4.470 -0.000 0.000 0.301 315 S C 0.244 174.871 174.600 0.046 0.000 1.096 315 S CA -0.648 57.560 58.200 0.014 0.000 1.063 315 S CB 2.165 65.386 63.200 0.035 0.000 1.042 315 S HN 0.199 nan 8.310 nan 0.000 0.494 316 A N 3.384 126.236 122.820 0.053 0.000 2.445 316 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 316 A C -2.440 175.208 177.584 0.107 0.000 1.075 316 A CA -0.985 51.095 52.037 0.072 0.000 0.777 316 A CB -0.786 18.254 19.000 0.067 0.000 1.013 316 A HN 0.510 nan 8.150 nan 0.000 0.493 317 P HA 0.252 nan 4.420 nan 0.000 0.268 317 P C -0.127 177.282 177.300 0.181 0.000 1.205 317 P CA 0.313 63.504 63.100 0.152 0.000 0.771 317 P CB 0.778 32.554 31.700 0.128 0.000 0.858 318 T N 0.593 115.282 114.554 0.225 0.000 2.900 318 T HA 0.691 5.041 4.350 -0.000 0.000 0.295 318 T C -0.739 174.145 174.700 0.307 0.000 1.044 318 T CA -0.827 61.435 62.100 0.272 0.000 0.995 318 T CB 0.933 69.962 68.868 0.269 0.000 1.072 318 T HN 0.335 nan 8.240 nan 0.000 0.473 319 A N 3.169 126.190 122.820 0.334 0.000 2.407 319 A HA 0.681 5.001 4.320 -0.000 0.000 0.248 319 A C -0.356 177.434 177.584 0.344 0.000 1.082 319 A CA -0.418 51.789 52.037 0.284 0.000 0.785 319 A CB -0.468 18.724 19.000 0.319 0.000 1.020 319 A HN 1.128 nan 8.150 nan 0.000 0.489 320 F N 0.203 120.294 119.950 0.235 0.000 2.601 320 F HA 0.686 5.213 4.527 -0.000 0.000 0.309 320 F C -1.290 174.603 175.800 0.156 0.000 1.089 320 F CA -1.287 56.870 58.000 0.261 0.000 0.940 320 F CB 1.256 40.501 39.000 0.409 0.000 1.273 320 F HN 0.479 nan 8.300 nan 0.000 0.450 321 L N 2.335 123.682 121.223 0.205 0.000 2.322 321 L HA 0.713 5.053 4.340 -0.000 0.000 0.279 321 L C -0.735 176.199 176.870 0.106 0.000 1.036 321 L CA -0.382 54.464 54.840 0.010 0.000 0.807 321 L CB 2.050 44.032 42.059 -0.128 0.000 1.226 321 L HN 1.017 nan 8.230 nan 0.000 0.433 322 T N 5.010 119.615 114.554 0.086 0.000 2.991 322 T HA 0.494 4.844 4.350 -0.000 0.000 0.303 322 T C -1.036 173.668 174.700 0.006 0.000 1.015 322 T CA -0.496 61.674 62.100 0.116 0.000 1.007 322 T CB 0.841 69.952 68.868 0.405 0.000 1.034 322 T HN 0.381 nan 8.240 nan 0.000 0.446 323 L N 5.956 127.151 121.223 -0.047 0.000 2.317 323 L HA 0.777 5.117 4.340 -0.000 0.000 0.281 323 L C 0.175 177.004 176.870 -0.068 0.000 1.024 323 L CA -1.142 53.583 54.840 -0.191 0.000 0.810 323 L CB 1.427 43.217 42.059 -0.449 0.000 1.240 323 L HN 0.635 nan 8.230 nan 0.000 0.427 324 R N 2.961 123.298 120.500 -0.272 0.000 2.651 324 R HA 0.600 4.940 4.340 -0.000 0.000 0.278 324 R C -1.869 174.090 176.300 -0.569 0.000 1.010 324 R CA -0.941 54.960 56.100 -0.331 0.000 0.896 324 R CB 2.039 32.004 30.300 -0.559 0.000 1.211 324 R HN 0.331 nan 8.270 nan 0.000 0.456 325 L N 1.989 123.003 121.223 -0.348 0.000 2.295 325 L HA 0.433 4.773 4.340 -0.000 0.000 0.285 325 L C -0.771 175.898 176.870 -0.336 0.000 1.035 325 L CA -0.239 54.447 54.840 -0.256 0.000 0.806 325 L CB 0.887 43.005 42.059 0.098 0.000 1.214 325 L HN 0.630 nan 8.230 nan 0.000 0.426 326 W N 4.218 125.560 121.300 0.069 0.000 2.120 326 W HA 0.259 4.919 4.660 -0.000 0.000 0.371 326 W C 0.452 176.977 176.519 0.009 0.000 0.865 326 W CA -0.609 56.777 57.345 0.067 0.000 1.529 326 W CB -0.158 29.405 29.460 0.171 0.000 1.623 326 W HN 0.426 nan 8.180 nan 0.000 0.325 327 H N 4.684 123.787 119.070 0.055 0.000 2.899 327 H HA 0.097 4.653 4.556 -0.000 0.000 0.303 327 H C -2.095 173.170 175.328 -0.106 0.000 1.042 327 H CA -1.536 54.452 56.048 -0.101 0.000 1.479 327 H CB 1.281 30.966 29.762 -0.127 0.000 1.493 327 H HN 0.028 nan 8.280 nan 0.000 0.534 328 P HA 0.063 nan 4.420 nan 0.000 0.281 328 P C 0.450 177.559 177.300 -0.318 0.000 1.286 328 P CA -0.062 62.818 63.100 -0.366 0.000 0.772 328 P CB 0.884 32.232 31.700 -0.587 0.000 0.862 329 L N 1.854 123.041 121.223 -0.060 0.000 2.357 329 L HA 0.379 4.719 4.340 -0.000 0.000 0.211 329 L C 1.338 178.190 176.870 -0.029 0.000 1.075 329 L CA 0.767 55.591 54.840 -0.027 0.000 0.830 329 L CB -0.072 41.992 42.059 0.007 0.000 0.996 329 L HN 0.523 nan 8.230 nan 0.000 0.467 330 G N -1.984 106.738 108.800 -0.130 0.000 2.554 330 G HA2 0.267 4.227 3.960 -0.000 0.000 0.306 330 G HA3 0.267 4.227 3.960 -0.000 0.000 0.306 330 G C -2.565 171.896 174.900 -0.732 0.000 1.320 330 G CA -0.378 44.445 45.100 -0.463 0.000 0.800 330 G HN -0.380 nan 8.290 nan 0.000 0.481 331 P HA 0.033 nan 4.420 nan 0.000 0.218 331 P C 0.327 177.561 177.300 -0.110 0.000 1.148 331 P CA 1.757 64.676 63.100 -0.302 0.000 0.822 331 P CB 0.161 31.780 31.700 -0.136 0.000 0.784 332 D N -2.223 118.121 120.400 -0.094 0.000 2.804 332 D HA 0.252 4.892 4.640 -0.000 0.000 0.308 332 D C -0.126 176.172 176.300 -0.004 0.000 1.371 332 D CA -0.357 53.626 54.000 -0.029 0.000 0.823 332 D CB -0.028 40.761 40.800 -0.018 0.000 1.126 332 D HN 0.008 nan 8.370 nan 0.000 0.467 333 K N 0.404 120.805 120.400 0.002 0.000 2.557 333 K HA 0.510 4.830 4.320 -0.000 0.000 0.257 333 K C -1.194 175.446 176.600 0.066 0.000 0.933 333 K CA -0.530 55.775 56.287 0.030 0.000 0.820 333 K CB 2.260 34.762 32.500 0.003 0.000 1.330 333 K HN 0.205 nan 8.250 nan 0.000 0.432 334 M N -0.159 119.495 119.600 0.089 0.000 2.691 334 M HA 0.557 5.037 4.480 -0.000 0.000 0.293 334 M C -1.200 175.136 176.300 0.060 0.000 1.259 334 M CA -0.780 54.586 55.300 0.110 0.000 0.827 334 M CB 2.262 34.981 32.600 0.198 0.000 1.753 334 M HN 0.412 nan 8.290 nan 0.000 0.465 335 E N 1.343 121.577 120.200 0.057 0.000 2.182 335 E HA 0.492 4.842 4.350 -0.000 0.000 0.258 335 E C -1.691 174.837 176.600 -0.120 0.000 0.879 335 E CA -0.763 55.611 56.400 -0.044 0.000 0.754 335 E CB 1.870 31.559 29.700 -0.018 0.000 1.162 335 E HN 0.650 nan 8.360 nan 0.000 0.419 336 V N 5.934 125.598 119.914 -0.416 0.000 2.572 336 V HA 0.101 4.221 4.120 -0.000 0.000 0.291 336 V C 0.520 176.360 176.094 -0.424 0.000 1.039 336 V CA 0.520 62.493 62.300 -0.544 0.000 1.055 336 V CB 0.834 31.961 31.823 -1.161 0.000 0.969 336 V HN 0.774 nan 8.190 nan 0.000 0.482 337 M N 4.719 124.169 119.600 -0.251 0.000 2.158 337 M HA 0.259 4.739 4.480 -0.000 0.000 0.326 337 M C -0.036 176.139 176.300 -0.208 0.000 1.014 337 M CA 0.077 55.266 55.300 -0.187 0.000 0.961 337 M CB 1.292 33.847 32.600 -0.076 0.000 1.327 337 M HN 0.608 nan 8.290 nan 0.000 0.393 338 S N 3.009 118.676 115.700 -0.056 0.000 2.411 338 S HA 0.574 5.044 4.470 -0.000 0.000 0.294 338 S C -0.625 174.018 174.600 0.072 0.000 1.115 338 S CA -0.506 57.769 58.200 0.126 0.000 1.071 338 S CB 0.155 63.640 63.200 0.476 0.000 0.967 338 S HN 0.432 nan 8.310 nan 0.000 0.488 339 F N 3.871 123.867 119.950 0.076 0.000 2.370 339 F HA 0.541 5.068 4.527 -0.000 0.000 0.324 339 F C 0.015 175.786 175.800 -0.048 0.000 1.116 339 F CA -0.974 57.045 58.000 0.032 0.000 1.123 339 F CB 0.861 39.840 39.000 -0.035 0.000 1.238 339 F HN 0.609 nan 8.300 nan 0.000 0.536 340 F N 3.302 123.195 119.950 -0.094 0.000 2.507 340 F HA 0.692 5.219 4.527 -0.000 0.000 0.328 340 F C -1.903 173.815 175.800 -0.137 0.000 1.136 340 F CA -0.947 56.861 58.000 -0.319 0.000 0.930 340 F CB 0.743 39.363 39.000 -0.633 0.000 1.166 340 F HN 0.203 nan 8.300 nan 0.000 0.436 341 L N 6.747 127.473 121.223 -0.829 0.000 2.334 341 L HA 0.843 5.183 4.340 -0.000 0.000 0.273 341 L C -0.774 175.586 176.870 -0.850 0.000 1.013 341 L CA -1.021 53.388 54.840 -0.720 0.000 0.816 341 L CB 1.807 43.579 42.059 -0.477 0.000 1.278 341 L HN 0.549 nan 8.230 nan 0.000 0.431 342 V N 0.991 120.578 119.914 -0.545 0.000 3.012 342 V HA 0.453 4.573 4.120 -0.000 0.000 0.307 342 V C -0.837 175.175 176.094 -0.137 0.000 1.166 342 V CA -0.623 61.501 62.300 -0.293 0.000 0.974 342 V CB 2.503 34.198 31.823 -0.214 0.000 1.040 342 V HN 0.796 nan 8.190 nan 0.000 0.428 343 E N 3.422 123.595 120.200 -0.046 0.000 2.415 343 E HA 0.130 4.480 4.350 -0.000 0.000 0.263 343 E C 0.870 177.445 176.600 -0.043 0.000 0.995 343 E CA 0.335 56.702 56.400 -0.056 0.000 0.915 343 E CB 0.728 30.388 29.700 -0.066 0.000 0.951 343 E HN 0.516 nan 8.360 nan 0.000 0.449 344 K N 2.185 122.555 120.400 -0.050 0.000 2.032 344 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 344 K C 0.507 177.085 176.600 -0.036 0.000 1.048 344 K CA 1.360 57.625 56.287 -0.037 0.000 0.927 344 K CB 0.117 32.598 32.500 -0.033 0.000 0.712 344 K HN 0.479 nan 8.250 nan 0.000 0.441 345 D N 0.215 120.585 120.400 -0.051 0.000 2.349 345 D HA 0.052 4.692 4.640 -0.000 0.000 0.224 345 D C 0.020 176.275 176.300 -0.075 0.000 1.029 345 D CA 0.113 54.080 54.000 -0.055 0.000 0.879 345 D CB 0.067 40.831 40.800 -0.061 0.000 0.906 345 D HN 0.141 nan 8.370 nan 0.000 0.528 346 A N 1.730 124.503 122.820 -0.078 0.000 2.445 346 A HA 0.354 4.674 4.320 -0.000 0.000 0.242 346 A C -2.146 175.365 177.584 -0.122 0.000 1.075 346 A CA -0.908 51.056 52.037 -0.121 0.000 0.777 346 A CB -0.001 18.989 19.000 -0.016 0.000 1.013 346 A HN -0.074 nan 8.150 nan 0.000 0.493 347 P HA 0.061 nan 4.420 nan 0.000 0.268 347 P C 0.022 177.178 177.300 -0.239 0.000 1.208 347 P CA -0.136 62.794 63.100 -0.283 0.000 0.777 347 P CB 0.505 31.800 31.700 -0.675 0.000 0.875 348 D N 1.154 121.516 120.400 -0.065 0.000 2.149 348 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 348 D C 1.868 178.206 176.300 0.063 0.000 0.990 348 D CA 1.219 55.231 54.000 0.020 0.000 0.839 348 D CB -0.468 40.380 40.800 0.079 0.000 0.948 348 D HN 0.606 nan 8.370 nan 0.000 0.460 349 W N 0.591 121.973 121.300 0.137 0.000 2.338 349 W HA -0.219 4.441 4.660 -0.000 0.000 0.304 349 W C 1.982 178.612 176.519 0.186 0.000 1.212 349 W CA 0.341 57.770 57.345 0.140 0.000 1.264 349 W CB -1.478 28.057 29.460 0.125 0.000 1.142 349 W HN -0.030 nan 8.180 nan 0.000 0.512 350 F N 2.520 122.062 119.950 -0.681 0.000 2.234 350 F HA 0.043 4.570 4.527 -0.000 0.000 0.296 350 F C 2.549 178.277 175.800 -0.120 0.000 1.089 350 F CA 1.794 59.466 58.000 -0.548 0.000 1.343 350 F CB -0.387 37.977 39.000 -1.060 0.000 1.040 350 F HN -0.315 nan 8.300 nan 0.000 0.498 351 K N 0.077 120.424 120.400 -0.089 0.000 2.063 351 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 351 K C 1.703 178.333 176.600 0.049 0.000 1.048 351 K CA 2.024 58.304 56.287 -0.012 0.000 0.928 351 K CB -0.418 32.110 32.500 0.046 0.000 0.713 351 K HN 0.373 nan 8.250 nan 0.000 0.442 352 D N 0.439 120.884 120.400 0.074 0.000 2.137 352 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 352 D C 1.774 178.166 176.300 0.153 0.000 0.970 352 D CA 0.947 55.043 54.000 0.160 0.000 0.837 352 D CB 0.303 41.201 40.800 0.163 0.000 0.981 352 D HN 0.050 nan 8.370 nan 0.000 0.475 353 E N 0.008 120.264 120.200 0.092 0.000 2.107 353 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 353 E C 2.036 178.625 176.600 -0.020 0.000 0.982 353 E CA 0.619 57.065 56.400 0.076 0.000 0.809 353 E CB -0.453 29.366 29.700 0.198 0.000 0.756 353 E HN 0.225 nan 8.360 nan 0.000 0.459 354 S N 0.217 115.808 115.700 -0.181 0.000 2.402 354 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 354 S C 2.040 176.686 174.600 0.077 0.000 1.021 354 S CA 0.987 59.125 58.200 -0.104 0.000 0.974 354 S CB -0.275 62.655 63.200 -0.450 0.000 0.800 354 S HN 0.410 nan 8.310 nan 0.000 0.484 355 Y N 1.734 121.922 120.300 -0.186 0.000 2.263 355 Y HA 0.159 4.709 4.550 -0.000 0.000 0.292 355 Y C 1.891 177.578 175.900 -0.355 0.000 1.130 355 Y CA 1.499 59.208 58.100 -0.652 0.000 1.179 355 Y CB -0.300 37.851 38.460 -0.514 0.000 0.998 355 Y HN 0.174 nan 8.280 nan 0.000 0.532 356 K N -0.302 119.802 120.400 -0.493 0.000 2.296 356 K HA -0.016 4.304 4.320 -0.000 0.000 0.200 356 K C 2.131 178.552 176.600 -0.297 0.000 1.048 356 K CA 1.002 56.994 56.287 -0.492 0.000 0.966 356 K CB -0.007 32.341 32.500 -0.253 0.000 0.754 356 K HN 0.228 nan 8.250 nan 0.000 0.466 357 S N 0.653 116.247 115.700 -0.176 0.000 2.387 357 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 357 S C 1.667 176.005 174.600 -0.438 0.000 1.026 357 S CA 0.704 58.852 58.200 -0.086 0.000 0.972 357 S CB -0.231 63.096 63.200 0.212 0.000 0.814 357 S HN 0.383 nan 8.310 nan 0.000 0.477 358 Y N 2.281 122.058 120.300 -0.871 0.000 2.133 358 Y HA -0.024 4.526 4.550 -0.000 0.000 0.287 358 Y C 1.946 177.518 175.900 -0.547 0.000 1.134 358 Y CA 1.229 58.619 58.100 -1.183 0.000 1.133 358 Y CB -0.650 37.346 38.460 -0.773 0.000 0.987 358 Y HN 0.094 nan 8.280 nan 0.000 0.502 359 L N 0.019 120.843 121.223 -0.666 0.000 1.990 359 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 359 L C 2.350 178.956 176.870 -0.441 0.000 1.072 359 L CA 2.026 56.491 54.840 -0.624 0.000 0.755 359 L CB -0.373 41.340 42.059 -0.577 0.000 0.889 359 L HN 0.220 nan 8.230 nan 0.000 0.432 360 R N -0.976 119.332 120.500 -0.321 0.000 2.275 360 R HA -0.051 4.289 4.340 -0.000 0.000 0.199 360 R C 1.917 178.164 176.300 -0.088 0.000 0.989 360 R CA 1.238 57.229 56.100 -0.181 0.000 1.016 360 R CB -0.454 29.777 30.300 -0.116 0.000 0.918 360 R HN 0.573 nan 8.270 nan 0.000 0.473 361 T N -3.671 110.834 114.554 -0.082 0.000 3.087 361 T HA 0.281 4.631 4.350 -0.000 0.000 0.237 361 T C 0.488 175.184 174.700 -0.007 0.000 0.990 361 T CA -0.009 62.170 62.100 0.131 0.000 1.160 361 T CB -0.040 68.968 68.868 0.233 0.000 0.923 361 T HN -0.129 nan 8.240 nan 0.000 0.442 362 F N 1.453 121.279 119.950 -0.207 0.000 2.585 362 F HA 0.704 5.231 4.527 -0.000 0.000 0.350 362 F C 1.412 177.005 175.800 -0.344 0.000 1.074 362 F CA 0.085 58.035 58.000 -0.082 0.000 1.032 362 F CB 1.085 40.234 39.000 0.249 0.000 1.330 362 F HN 0.724 nan 8.300 nan 0.000 0.495 363 G N 0.498 109.353 108.800 0.092 0.000 2.660 363 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.215 363 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.215 363 G C 0.528 175.221 174.900 -0.344 0.000 1.345 363 G CA -0.193 44.877 45.100 -0.051 0.000 0.877 363 G HN 0.889 nan 8.290 nan 0.000 0.549 364 I N 0.507 120.581 120.570 -0.827 0.000 2.208 364 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 364 I C 2.463 178.226 176.117 -0.591 0.000 1.097 364 I CA 2.811 63.387 61.300 -1.208 0.000 1.363 364 I CB -0.079 37.202 38.000 -1.199 0.000 1.051 364 I HN 0.925 nan 8.210 nan 0.000 0.413 365 S N -0.339 115.120 115.700 -0.402 0.000 2.575 365 S HA 0.338 4.808 4.470 -0.000 0.000 0.237 365 S C 0.756 175.219 174.600 -0.229 0.000 0.975 365 S CA -0.198 57.837 58.200 -0.274 0.000 0.960 365 S CB -0.313 62.750 63.200 -0.228 0.000 0.822 365 S HN 0.384 nan 8.310 nan 0.000 0.472 366 G N 0.352 109.009 108.800 -0.238 0.000 2.569 366 G HA2 0.459 4.419 3.960 -0.000 0.000 0.249 366 G HA3 0.459 4.419 3.960 -0.000 0.000 0.249 366 G C 0.878 175.685 174.900 -0.154 0.000 1.216 366 G CA -0.296 44.687 45.100 -0.196 0.000 0.845 366 G HN 0.383 nan 8.290 nan 0.000 0.568 367 G N -0.672 108.066 108.800 -0.102 0.000 2.551 367 G HA2 0.047 4.007 3.960 -0.000 0.000 0.216 367 G HA3 0.047 4.007 3.960 -0.000 0.000 0.216 367 G C 1.142 175.915 174.900 -0.212 0.000 1.137 367 G CA 0.288 45.301 45.100 -0.145 0.000 0.798 367 G HN 0.434 nan 8.290 nan 0.000 0.536 368 F N 0.305 120.048 119.950 -0.345 0.000 2.148 368 F HA 0.198 4.725 4.527 -0.000 0.000 0.285 368 F C 2.484 178.037 175.800 -0.412 0.000 1.092 368 F CA 1.177 58.866 58.000 -0.518 0.000 1.218 368 F CB -0.199 38.172 39.000 -1.049 0.000 1.059 368 F HN 0.152 nan 8.300 nan 0.000 0.490 369 E N 0.514 120.479 120.200 -0.391 0.000 2.338 369 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 369 E C 2.036 178.589 176.600 -0.078 0.000 1.007 369 E CA 0.930 57.218 56.400 -0.187 0.000 0.849 369 E CB -0.138 29.550 29.700 -0.020 0.000 0.774 369 E HN 0.602 nan 8.360 nan 0.000 0.506 370 Q N -0.158 119.575 119.800 -0.112 0.000 2.230 370 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 370 Q C 0.933 176.856 176.000 -0.129 0.000 0.963 370 Q CA 1.365 57.105 55.803 -0.104 0.000 0.866 370 Q CB 0.108 28.770 28.738 -0.127 0.000 0.931 370 Q HN 0.168 nan 8.270 nan 0.000 0.452 371 D N 1.302 121.615 120.400 -0.146 0.000 2.213 371 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 371 D C 1.244 177.358 176.300 -0.309 0.000 0.961 371 D CA 0.759 54.641 54.000 -0.197 0.000 0.853 371 D CB -0.063 40.618 40.800 -0.200 0.000 0.967 371 D HN 0.275 nan 8.370 nan 0.000 0.496 372 D N 0.744 120.935 120.400 -0.348 0.000 2.117 372 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 372 D C 1.921 177.468 176.300 -1.255 0.000 0.987 372 D CA 1.053 54.558 54.000 -0.825 0.000 0.829 372 D CB -0.138 40.242 40.800 -0.700 0.000 0.961 372 D HN 0.125 nan 8.370 nan 0.000 0.460 373 A N 0.560 123.003 122.820 -0.628 0.000 2.119 373 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 373 A C 2.018 179.530 177.584 -0.120 0.000 1.153 373 A CA 1.430 53.328 52.037 -0.232 0.000 0.692 373 A CB -0.238 18.840 19.000 0.130 0.000 0.799 373 A HN 0.144 nan 8.150 nan 0.000 0.458 374 E N 0.375 120.461 120.200 -0.190 0.000 2.190 374 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 374 E C 1.571 178.102 176.600 -0.114 0.000 0.978 374 E CA 1.207 57.541 56.400 -0.109 0.000 0.839 374 E CB -0.165 29.466 29.700 -0.114 0.000 0.787 374 E HN 0.483 nan 8.360 nan 0.000 0.473 375 N N 0.140 118.708 118.700 -0.220 0.000 2.135 375 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 375 N C 1.279 176.795 175.510 0.009 0.000 1.027 375 N CA 1.252 54.211 53.050 -0.152 0.000 0.849 375 N CB -0.525 37.824 38.487 -0.230 0.000 1.002 375 N HN 0.312 nan 8.380 nan 0.000 0.425 376 W N 2.422 123.696 121.300 -0.043 0.000 2.338 376 W HA -0.065 4.595 4.660 -0.000 0.000 0.304 376 W C 2.171 178.666 176.519 -0.040 0.000 1.212 376 W CA 0.723 58.032 57.345 -0.060 0.000 1.264 376 W CB -0.933 28.484 29.460 -0.071 0.000 1.142 376 W HN 0.304 nan 8.180 nan 0.000 0.512 377 R N 0.469 121.083 120.500 0.191 0.000 2.235 377 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 377 R C 2.025 178.365 176.300 0.065 0.000 1.059 377 R CA 1.687 57.859 56.100 0.120 0.000 0.997 377 R CB -0.709 29.654 30.300 0.105 0.000 0.884 377 R HN 0.023 nan 8.270 nan 0.000 0.462 378 S N 0.423 116.151 115.700 0.047 0.000 2.456 378 S HA 0.090 4.560 4.470 -0.000 0.000 0.224 378 S C 1.903 176.514 174.600 0.018 0.000 1.035 378 S CA -0.088 58.124 58.200 0.020 0.000 0.940 378 S CB -0.085 63.114 63.200 -0.002 0.000 0.799 378 S HN 0.350 nan 8.310 nan 0.000 0.508 379 I N 1.945 122.533 120.570 0.030 0.000 2.127 379 I HA -0.182 3.988 4.170 -0.000 0.000 0.241 379 I C 2.627 178.745 176.117 0.002 0.000 1.075 379 I CA 1.755 63.063 61.300 0.013 0.000 1.334 379 I CB -0.888 37.127 38.000 0.026 0.000 1.040 379 I HN 0.323 nan 8.210 nan 0.000 0.405 380 T N 0.138 114.700 114.554 0.014 0.000 2.803 380 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 380 T C 1.894 176.597 174.700 0.005 0.000 1.052 380 T CA 1.699 63.800 62.100 0.001 0.000 1.136 380 T CB -0.342 68.534 68.868 0.014 0.000 0.864 380 T HN 0.289 nan 8.240 nan 0.000 0.467 381 R N 0.736 121.243 120.500 0.013 0.000 2.062 381 R HA 0.014 4.354 4.340 -0.000 0.000 0.231 381 R C 2.359 178.665 176.300 0.009 0.000 1.136 381 R CA 1.348 57.456 56.100 0.012 0.000 0.948 381 R CB -1.008 29.300 30.300 0.014 0.000 0.845 381 R HN 0.238 nan 8.270 nan 0.000 0.430 382 V N 0.228 120.146 119.914 0.006 0.000 2.667 382 V HA -0.033 4.087 4.120 -0.000 0.000 0.252 382 V C 1.377 177.472 176.094 0.002 0.000 1.065 382 V CA 1.229 63.533 62.300 0.007 0.000 1.083 382 V CB -0.114 31.711 31.823 0.004 0.000 0.692 382 V HN 0.393 nan 8.190 nan 0.000 0.468 383 M N 0.375 119.969 119.600 -0.009 0.000 2.696 383 M HA 0.197 4.677 4.480 -0.000 0.000 0.220 383 M C 1.467 177.763 176.300 -0.008 0.000 1.133 383 M CA 0.756 56.045 55.300 -0.020 0.000 1.016 383 M CB -0.805 31.774 32.600 -0.035 0.000 1.740 383 M HN 0.419 nan 8.290 nan 0.000 0.502 384 G N -0.743 108.060 108.800 0.005 0.000 3.453 384 G HA2 0.410 4.370 3.960 -0.000 0.000 0.263 384 G HA3 0.410 4.370 3.960 -0.000 0.000 0.263 384 G C 0.541 175.455 174.900 0.024 0.000 1.060 384 G CA -0.156 44.952 45.100 0.013 0.000 0.793 384 G HN 0.509 nan 8.290 nan 0.000 0.532 385 G N -0.420 108.399 108.800 0.031 0.000 2.489 385 G HA2 0.441 4.401 3.960 -0.000 0.000 0.327 385 G HA3 0.441 4.401 3.960 -0.000 0.000 0.327 385 G C 0.789 175.725 174.900 0.060 0.000 1.189 385 G CA -0.246 44.885 45.100 0.051 0.000 0.962 385 G HN 0.223 nan 8.290 nan 0.000 0.486 386 Q N 0.053 119.902 119.800 0.082 0.000 2.123 386 Q HA -0.098 4.242 4.340 -0.000 0.000 0.199 386 Q C 1.772 177.847 176.000 0.125 0.000 0.966 386 Q CA 0.998 56.854 55.803 0.088 0.000 0.845 386 Q CB -0.237 28.554 28.738 0.088 0.000 0.907 386 Q HN 0.450 nan 8.270 nan 0.000 0.439 387 F N 1.779 121.734 119.950 0.009 0.000 2.325 387 F HA 0.156 4.683 4.527 -0.000 0.000 0.299 387 F C 2.098 177.902 175.800 0.006 0.000 1.090 387 F CA 0.703 58.708 58.000 0.008 0.000 1.392 387 F CB -0.205 38.797 39.000 0.005 0.000 1.053 387 F HN 0.154 nan 8.300 nan 0.000 0.521 388 A N 0.026 122.791 122.820 -0.091 0.000 1.898 388 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 388 A C 2.153 179.651 177.584 -0.143 0.000 1.183 388 A CA 1.095 53.031 52.037 -0.168 0.000 0.622 388 A CB -0.498 18.470 19.000 -0.053 0.000 0.824 388 A HN 0.340 nan 8.150 nan 0.000 0.444 389 K N -0.479 119.880 120.400 -0.068 0.000 2.442 389 K HA -0.022 4.298 4.320 -0.000 0.000 0.198 389 K C 1.656 178.227 176.600 -0.049 0.000 1.042 389 K CA 1.234 57.497 56.287 -0.040 0.000 0.958 389 K CB -0.136 32.365 32.500 0.001 0.000 0.766 389 K HN 0.425 nan 8.250 nan 0.000 0.474 390 T N 0.324 114.821 114.554 -0.094 0.000 2.857 390 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 390 T C 1.202 175.827 174.700 -0.126 0.000 1.048 390 T CA 1.048 63.090 62.100 -0.097 0.000 1.139 390 T CB -0.144 68.649 68.868 -0.125 0.000 0.874 390 T HN 0.432 nan 8.240 nan 0.000 0.455 391 G N 1.554 110.234 108.800 -0.200 0.000 2.447 391 G HA2 0.388 4.348 3.960 -0.000 0.000 0.269 391 G HA3 0.388 4.348 3.960 -0.000 0.000 0.269 391 G C -0.341 174.505 174.900 -0.090 0.000 1.455 391 G CA -0.305 44.695 45.100 -0.166 0.000 1.061 391 G HN 0.421 nan 8.290 nan 0.000 0.545 392 E N -1.164 118.988 120.200 -0.080 0.000 2.366 392 E HA 0.327 4.677 4.350 -0.000 0.000 0.278 392 E C -1.380 175.176 176.600 -0.074 0.000 0.923 392 E CA -0.804 55.567 56.400 -0.047 0.000 0.761 392 E CB 0.981 30.673 29.700 -0.013 0.000 1.231 392 E HN 0.323 nan 8.360 nan 0.000 0.443 393 L N 2.230 123.406 121.223 -0.079 0.000 2.326 393 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 393 L C 0.692 177.409 176.870 -0.256 0.000 1.092 393 L CA -0.717 54.004 54.840 -0.198 0.000 0.810 393 L CB 0.578 42.498 42.059 -0.231 0.000 1.153 393 L HN 0.499 nan 8.230 nan 0.000 0.439 394 N N 2.791 121.289 118.700 -0.336 0.000 2.426 394 N HA 0.151 4.891 4.740 -0.000 0.000 0.257 394 N C -1.198 174.104 175.510 -0.346 0.000 1.002 394 N CA -0.213 52.707 53.050 -0.217 0.000 0.942 394 N CB 0.738 39.148 38.487 -0.128 0.000 1.112 394 N HN 0.448 nan 8.380 nan 0.000 0.499 395 Y N 2.083 122.405 120.300 0.036 0.000 2.557 395 Y HA 0.244 4.794 4.550 -0.000 0.000 0.352 395 Y C 0.791 176.750 175.900 0.098 0.000 0.918 395 Y CA -0.380 57.727 58.100 0.012 0.000 1.232 395 Y CB 0.822 39.250 38.460 -0.053 0.000 1.235 395 Y HN 0.480 nan 8.280 nan 0.000 0.596 396 Q N 0.774 120.714 119.800 0.233 0.000 2.204 396 Q HA 0.199 4.539 4.340 -0.000 0.000 0.209 396 Q C 0.322 176.476 176.000 0.256 0.000 0.861 396 Q CA -0.182 55.822 55.803 0.334 0.000 0.971 396 Q CB 0.650 29.476 28.738 0.147 0.000 1.095 396 Q HN 0.506 nan 8.270 nan 0.000 0.486 397 M N 0.144 119.833 119.600 0.148 0.000 2.220 397 M HA 0.166 4.646 4.480 -0.000 0.000 0.343 397 M C 0.462 176.806 176.300 0.073 0.000 1.470 397 M CA 0.917 56.222 55.300 0.008 0.000 1.161 397 M CB 0.138 32.660 32.600 -0.129 0.000 1.737 397 M HN 0.474 nan 8.290 nan 0.000 0.464 398 G N 3.795 112.628 108.800 0.056 0.000 2.195 398 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.224 398 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.224 398 G C 0.205 175.172 174.900 0.111 0.000 0.990 398 G CA -0.037 45.104 45.100 0.069 0.000 0.639 398 G HN 0.697 nan 8.290 nan 0.000 0.514 399 R N 0.926 121.459 120.500 0.054 0.000 2.488 399 R HA 0.388 4.728 4.340 -0.000 0.000 0.317 399 R C 1.521 177.638 176.300 -0.304 0.000 0.941 399 R CA 1.612 57.416 56.100 -0.493 0.000 1.076 399 R CB -0.516 29.390 30.300 -0.656 0.000 0.917 399 R HN 1.669 nan 8.270 nan 0.000 0.407 400 G N 2.477 111.101 108.800 -0.293 0.000 2.256 400 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.272 400 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.272 400 G C 0.127 174.982 174.900 -0.076 0.000 1.076 400 G CA 0.000 45.006 45.100 -0.157 0.000 0.882 400 G HN 0.570 nan 8.290 nan 0.000 0.497 401 V N -0.905 118.988 119.914 -0.035 0.000 3.195 401 V HA 0.229 4.349 4.120 -0.000 0.000 0.256 401 V C 1.219 177.328 176.094 0.026 0.000 1.735 401 V CA 0.115 62.411 62.300 -0.007 0.000 1.017 401 V CB 0.128 31.939 31.823 -0.020 0.000 0.897 401 V HN 0.352 nan 8.190 nan 0.000 0.387 402 L N 2.912 124.157 121.223 0.037 0.000 2.515 402 L HA 0.219 4.559 4.340 -0.000 0.000 0.281 402 L C 0.092 177.075 176.870 0.190 0.000 1.131 402 L CA 0.786 55.635 54.840 0.014 0.000 0.905 402 L CB 0.004 41.940 42.059 -0.205 0.000 1.246 402 L HN 0.316 nan 8.230 nan 0.000 0.463 403 E N 5.494 125.838 120.200 0.241 0.000 2.129 403 E HA 0.315 4.665 4.350 -0.000 0.000 0.268 403 E C -2.232 174.530 176.600 0.270 0.000 0.900 403 E CA -1.919 54.620 56.400 0.231 0.000 0.755 403 E CB 1.642 31.416 29.700 0.123 0.000 1.117 403 E HN 0.283 nan 8.360 nan 0.000 0.410 404 P HA -0.105 nan 4.420 nan 0.000 0.264 404 P C -0.375 176.895 177.300 -0.050 0.000 1.179 404 P CA 0.226 63.253 63.100 -0.123 0.000 0.763 404 P CB 0.471 32.092 31.700 -0.131 0.000 0.806 405 D N 3.728 124.070 120.400 -0.096 0.000 2.358 405 D HA 0.069 4.709 4.640 -0.000 0.000 0.258 405 D C -1.329 175.004 176.300 0.056 0.000 1.223 405 D CA -1.630 52.376 54.000 0.010 0.000 0.886 405 D CB 0.468 41.280 40.800 0.019 0.000 1.120 405 D HN 0.188 nan 8.370 nan 0.000 0.482 406 P HA 0.002 nan 4.420 nan 0.000 0.225 406 P C 0.373 177.720 177.300 0.079 0.000 1.156 406 P CA 0.498 63.631 63.100 0.056 0.000 0.787 406 P CB 0.422 32.148 31.700 0.044 0.000 0.802 407 N N -2.115 116.654 118.700 0.115 0.000 2.336 407 N HA -0.021 4.719 4.740 -0.000 0.000 0.189 407 N C 0.066 175.693 175.510 0.195 0.000 1.113 407 N CA -0.045 53.080 53.050 0.126 0.000 0.858 407 N CB -0.247 38.312 38.487 0.121 0.000 0.970 407 N HN 0.310 nan 8.380 nan 0.000 0.471 408 W N 2.148 123.443 121.300 -0.010 0.000 2.216 408 W HA 0.053 4.713 4.660 -0.000 0.000 0.326 408 W C 0.708 177.212 176.519 -0.025 0.000 1.319 408 W CA 0.190 57.531 57.345 -0.007 0.000 1.213 408 W CB 0.884 30.329 29.460 -0.024 0.000 1.171 408 W HN -0.023 nan 8.180 nan 0.000 0.557 409 T N 1.892 116.027 114.554 -0.699 0.000 3.174 409 T HA 0.359 4.709 4.350 -0.000 0.000 0.269 409 T C 0.158 174.455 174.700 -0.673 0.000 1.017 409 T CA -0.021 61.762 62.100 -0.529 0.000 0.899 409 T CB 0.167 68.804 68.868 -0.384 0.000 1.077 409 T HN 0.405 nan 8.240 nan 0.000 0.552 410 G N 1.652 109.881 108.800 -0.953 0.000 2.658 410 G HA2 0.713 4.673 3.960 -0.000 0.000 0.292 410 G HA3 0.713 4.673 3.960 -0.000 0.000 0.292 410 G C -3.181 171.470 174.900 -0.415 0.000 1.320 410 G CA -1.809 42.728 45.100 -0.939 0.000 0.933 410 G HN 0.082 nan 8.290 nan 0.000 0.476 411 P HA 0.547 nan 4.420 nan 0.000 0.275 411 P C 0.641 177.977 177.300 0.060 0.000 1.266 411 P CA 0.815 63.802 63.100 -0.188 0.000 0.793 411 P CB 0.850 32.408 31.700 -0.236 0.000 1.074 412 G N -0.540 108.248 108.800 -0.021 0.000 2.757 412 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.638 412 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.638 412 G C -0.971 173.819 174.900 -0.184 0.000 1.344 412 G CA -0.631 44.413 45.100 -0.093 0.000 0.855 412 G HN 0.711 nan 8.290 nan 0.000 0.537 413 E N 0.262 120.215 120.200 -0.412 0.000 2.089 413 E HA 0.563 4.913 4.350 -0.000 0.000 0.284 413 E C 0.520 176.808 176.600 -0.521 0.000 1.023 413 E CA 0.053 56.160 56.400 -0.488 0.000 0.819 413 E CB 0.414 29.760 29.700 -0.590 0.000 1.076 413 E HN 1.075 nan 8.360 nan 0.000 0.396 414 A N 4.523 127.033 122.820 -0.516 0.000 2.320 414 A HA 0.611 4.931 4.320 -0.000 0.000 0.334 414 A C -1.551 175.586 177.584 -0.745 0.000 1.147 414 A CA -0.469 51.228 52.037 -0.567 0.000 0.820 414 A CB 0.620 19.192 19.000 -0.715 0.000 1.218 414 A HN 0.652 nan 8.150 nan 0.000 0.482 415 Y N 0.639 120.851 120.300 -0.146 0.000 2.499 415 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 415 Y C -1.921 173.893 175.900 -0.144 0.000 0.987 415 Y CA -2.240 55.812 58.100 -0.080 0.000 1.044 415 Y CB 2.442 40.901 38.460 -0.002 0.000 1.245 415 Y HN 0.506 nan 8.280 nan 0.000 0.461 416 P HA 0.159 nan 4.420 nan 0.000 0.227 416 P C -1.065 176.216 177.300 -0.033 0.000 1.801 416 P CA 0.369 63.453 63.100 -0.026 0.000 0.971 416 P CB 0.009 31.720 31.700 0.019 0.000 1.653 417 L N -3.757 117.442 121.223 -0.040 0.000 2.869 417 L HA 0.576 4.916 4.340 -0.000 0.000 0.265 417 L C -0.951 175.873 176.870 -0.076 0.000 1.011 417 L CA -0.700 54.083 54.840 -0.096 0.000 0.913 417 L CB 1.290 43.281 42.059 -0.113 0.000 1.490 417 L HN -0.432 nan 8.230 nan 0.000 0.410 418 D N -0.713 119.593 120.400 -0.158 0.000 2.398 418 D HA 0.189 4.829 4.640 -0.000 0.000 0.210 418 D C -0.195 176.081 176.300 -0.040 0.000 1.094 418 D CA 0.335 54.310 54.000 -0.042 0.000 0.839 418 D CB 0.105 40.907 40.800 0.003 0.000 0.963 418 D HN 0.521 nan 8.370 nan 0.000 0.506 419 Y N 0.903 121.125 120.300 -0.131 0.000 2.570 419 Y HA 0.464 5.013 4.550 -0.000 0.000 0.336 419 Y C 0.473 176.199 175.900 -0.290 0.000 1.284 419 Y CA -0.837 57.155 58.100 -0.181 0.000 1.761 419 Y CB 0.199 38.545 38.460 -0.190 0.000 1.724 419 Y HN -0.080 nan 8.280 nan 0.000 0.455 420 A N 1.523 124.179 122.820 -0.273 0.000 2.609 420 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 420 A C -0.288 177.029 177.584 -0.446 0.000 1.096 420 A CA -0.885 50.844 52.037 -0.513 0.000 0.684 420 A CB 1.493 19.984 19.000 -0.848 0.000 1.282 420 A HN 0.613 nan 8.150 nan 0.000 0.412 421 E N 0.228 120.255 120.200 -0.287 0.000 2.968 421 E HA 0.276 4.626 4.350 -0.000 0.000 0.202 421 E C 0.861 177.349 176.600 -0.185 0.000 0.979 421 E CA 0.423 56.780 56.400 -0.072 0.000 1.192 421 E CB 1.064 30.811 29.700 0.079 0.000 1.059 421 E HN 0.704 nan 8.360 nan 0.000 0.470 422 A N 0.830 123.515 122.820 -0.225 0.000 2.067 422 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 422 A C 1.791 179.178 177.584 -0.328 0.000 1.156 422 A CA 0.899 52.728 52.037 -0.347 0.000 0.683 422 A CB -0.098 18.712 19.000 -0.316 0.000 0.808 422 A HN 0.068 nan 8.150 nan 0.000 0.455 423 N N 0.067 118.759 118.700 -0.012 0.000 2.142 423 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 423 N C 1.801 177.249 175.510 -0.103 0.000 1.023 423 N CA 1.611 54.569 53.050 -0.154 0.000 0.852 423 N CB -0.370 38.031 38.487 -0.143 0.000 0.998 423 N HN 0.575 nan 8.380 nan 0.000 0.424 424 Q N 0.123 119.867 119.800 -0.094 0.000 2.172 424 Q HA 0.119 4.459 4.340 -0.000 0.000 0.200 424 Q C 2.018 177.799 176.000 -0.365 0.000 0.964 424 Q CA 0.905 56.598 55.803 -0.183 0.000 0.855 424 Q CB 0.102 28.721 28.738 -0.198 0.000 0.918 424 Q HN 0.271 nan 8.270 nan 0.000 0.444 425 R N 0.100 120.314 120.500 -0.477 0.000 2.066 425 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 425 R C 2.031 178.176 176.300 -0.259 0.000 1.131 425 R CA 1.482 57.295 56.100 -0.477 0.000 0.955 425 R CB -0.324 29.660 30.300 -0.528 0.000 0.851 425 R HN 0.298 nan 8.270 nan 0.000 0.432 426 N N 0.637 119.184 118.700 -0.256 0.000 2.166 426 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 426 N C 1.615 177.119 175.510 -0.009 0.000 1.019 426 N CA 1.177 54.129 53.050 -0.162 0.000 0.856 426 N CB -0.264 38.040 38.487 -0.304 0.000 0.993 426 N HN 0.152 nan 8.380 nan 0.000 0.426 427 F N 0.684 120.592 119.950 -0.069 0.000 2.126 427 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 427 F C 1.746 177.661 175.800 0.192 0.000 1.096 427 F CA 1.323 59.392 58.000 0.116 0.000 1.255 427 F CB -0.158 38.922 39.000 0.133 0.000 0.997 427 F HN 0.087 nan 8.300 nan 0.000 0.479 428 L N -0.137 121.167 121.223 0.134 0.000 2.179 428 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 428 L C 2.454 179.412 176.870 0.146 0.000 1.096 428 L CA 1.301 56.202 54.840 0.101 0.000 0.779 428 L CB -0.754 41.310 42.059 0.009 0.000 0.922 428 L HN 0.215 nan 8.230 nan 0.000 0.443 429 E N -0.054 120.174 120.200 0.048 0.000 2.038 429 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 429 E C 2.178 178.808 176.600 0.050 0.000 1.000 429 E CA 1.642 58.066 56.400 0.041 0.000 0.803 429 E CB -0.162 29.533 29.700 -0.008 0.000 0.750 429 E HN 0.398 nan 8.360 nan 0.000 0.448 430 Y N -0.418 119.781 120.300 -0.168 0.000 2.293 430 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 430 Y C 1.789 177.561 175.900 -0.214 0.000 1.137 430 Y CA 1.542 59.461 58.100 -0.303 0.000 1.202 430 Y CB -0.636 37.450 38.460 -0.623 0.000 0.990 430 Y HN 0.276 nan 8.280 nan 0.000 0.537 431 W N 0.451 121.591 121.300 -0.266 0.000 2.333 431 W HA -0.292 4.368 4.660 -0.000 0.000 0.316 431 W C 2.183 178.625 176.519 -0.128 0.000 1.215 431 W CA 2.735 60.010 57.345 -0.116 0.000 1.278 431 W CB -0.461 28.946 29.460 -0.088 0.000 1.154 431 W HN 0.069 nan 8.180 nan 0.000 0.486 432 M N 0.116 119.715 119.600 -0.002 0.000 2.132 432 M HA -0.233 4.247 4.480 -0.000 0.000 0.263 432 M C 2.244 178.416 176.300 -0.214 0.000 1.065 432 M CA 1.881 57.094 55.300 -0.145 0.000 1.122 432 M CB -0.706 31.942 32.600 0.081 0.000 1.365 432 M HN 0.063 nan 8.290 nan 0.000 0.411 433 Q N 0.317 120.021 119.800 -0.160 0.000 2.045 433 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 433 Q C 2.029 177.892 176.000 -0.228 0.000 0.991 433 Q CA 1.521 57.236 55.803 -0.145 0.000 0.851 433 Q CB -0.351 28.350 28.738 -0.062 0.000 0.911 433 Q HN 0.511 nan 8.270 nan 0.000 0.418 434 L N -0.198 120.793 121.223 -0.387 0.000 2.191 434 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 434 L C 2.425 179.113 176.870 -0.304 0.000 1.103 434 L CA 0.522 55.143 54.840 -0.365 0.000 0.769 434 L CB -0.288 41.476 42.059 -0.491 0.000 0.908 434 L HN 0.390 nan 8.230 nan 0.000 0.438 435 M N -0.737 118.617 119.600 -0.410 0.000 2.156 435 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 435 M C 2.255 178.420 176.300 -0.226 0.000 1.067 435 M CA 1.742 56.797 55.300 -0.408 0.000 1.131 435 M CB -0.410 31.798 32.600 -0.653 0.000 1.368 435 M HN 0.272 nan 8.290 nan 0.000 0.416 436 L N -0.111 121.003 121.223 -0.182 0.000 2.209 436 L HA 0.093 4.433 4.340 -0.000 0.000 0.207 436 L C 1.218 178.039 176.870 -0.082 0.000 1.094 436 L CA -0.291 54.485 54.840 -0.107 0.000 0.790 436 L CB -0.512 41.499 42.059 -0.081 0.000 0.932 436 L HN 0.132 nan 8.230 nan 0.000 0.447 437 A N 0.909 123.672 122.820 -0.095 0.000 2.500 437 A HA -0.137 4.183 4.320 -0.000 0.000 0.281 437 A C 1.397 178.947 177.584 -0.056 0.000 1.092 437 A CA 0.290 52.281 52.037 -0.076 0.000 0.909 437 A CB -0.229 18.712 19.000 -0.098 0.000 0.958 437 A HN 0.270 nan 8.150 nan 0.000 0.535 438 E N 1.449 121.625 120.200 -0.040 0.000 2.072 438 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 438 E C 0.448 177.033 176.600 -0.024 0.000 0.985 438 E CA 1.031 57.416 56.400 -0.024 0.000 0.801 438 E CB 0.035 29.725 29.700 -0.017 0.000 0.750 438 E HN 0.548 nan 8.360 nan 0.000 0.452 439 S N 1.207 116.886 115.700 -0.036 0.000 2.437 439 S HA 0.346 4.816 4.470 -0.000 0.000 0.305 439 S C -2.147 172.404 174.600 -0.082 0.000 1.109 439 S CA -1.457 56.715 58.200 -0.046 0.000 1.099 439 S CB 1.260 64.440 63.200 -0.033 0.000 1.004 439 S HN -0.082 nan 8.310 nan 0.000 0.475 440 P HA 0.000 nan 4.420 nan 0.000 0.216 440 P CA 0.000 62.950 63.100 -0.250 0.000 0.800 440 P CB 0.000 31.502 31.700 -0.329 0.000 0.726