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 2yy7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNPKILIIGA CGQIGTELTQ KLRKLYGTEN VIASDIRKLN TDVVNSGPFE DATA SEQUENCE VVNALDFNQI EHLVEVHKIT DIYLMAALLS ATAEKNPAFA WDLNMNSLFH DATA SEQUENCE VLNLAKAKKI KKIFWPSSIA VFGPTTPKEN TPQYTIMEPS TVYGISKQAG DATA SEQUENCE ERWCEYYHNI YGVDVRSIRY PGLISWSTPP GGGTTDYAVD IFYKAIADKK DATA SEQUENCE YECFLSSETK MPMMYMDDAI DATINIMKAP VEKIKIHSSY NLAAMSFTPT DATA SEQUENCE EIANEIKKHI PEFTITYEPD FRQKIADSWP ASIDDSQARE DWDWKHTFDL DATA SEQUENCE ESMTKDMIEH LS 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 N N 5.240 123.968 118.700 0.047 0.000 2.503 2 N HA 0.477 5.216 4.740 -0.002 0.000 0.267 2 N C -2.439 173.044 175.510 -0.045 0.000 1.214 2 N CA -0.959 52.116 53.050 0.042 0.000 0.959 2 N CB 0.817 39.379 38.487 0.125 0.000 1.142 2 N HN 0.422 nan 8.380 nan 0.000 0.455 3 P HA 0.120 nan 4.420 nan 0.000 0.274 3 P C -1.108 176.117 177.300 -0.125 0.000 1.246 3 P CA -0.199 62.806 63.100 -0.158 0.000 0.795 3 P CB 0.840 32.393 31.700 -0.245 0.000 1.006 4 K N 2.010 122.368 120.400 -0.070 0.000 2.334 4 K HA 0.438 4.757 4.320 -0.002 0.000 0.265 4 K C -0.624 175.954 176.600 -0.036 0.000 1.039 4 K CA -0.498 55.765 56.287 -0.041 0.000 0.920 4 K CB -0.601 31.892 32.500 -0.012 0.000 1.160 4 K HN 0.342 nan 8.250 nan 0.000 0.451 5 I N 4.530 125.074 120.570 -0.043 0.000 2.385 5 I HA 0.340 4.509 4.170 -0.002 0.000 0.294 5 I C -0.652 175.452 176.117 -0.021 0.000 0.988 5 I CA -1.297 60.001 61.300 -0.002 0.000 1.265 5 I CB 1.295 39.280 38.000 -0.025 0.000 1.388 5 I HN 0.396 nan 8.210 nan 0.000 0.480 6 L N 8.036 129.277 121.223 0.030 0.000 2.343 6 L HA 0.561 4.900 4.340 -0.002 0.000 0.278 6 L C -0.894 176.007 176.870 0.052 0.000 0.996 6 L CA -0.071 54.761 54.840 -0.013 0.000 0.831 6 L CB 1.065 43.108 42.059 -0.027 0.000 1.232 6 L HN 0.403 nan 8.230 nan 0.000 0.413 7 I N 6.486 127.054 120.570 -0.004 0.000 2.312 7 I HA 0.354 4.523 4.170 -0.002 0.000 0.290 7 I C -0.326 175.801 176.117 0.017 0.000 1.008 7 I CA -0.321 61.000 61.300 0.034 0.000 1.226 7 I CB 1.107 39.082 38.000 -0.041 0.000 1.371 7 I HN 0.502 nan 8.210 nan 0.000 0.468 8 I N 5.942 126.549 120.570 0.061 0.000 2.315 8 I HA 0.355 4.524 4.170 -0.002 0.000 0.291 8 I C 0.990 177.147 176.117 0.065 0.000 1.006 8 I CA -0.119 61.204 61.300 0.038 0.000 1.265 8 I CB 1.183 39.211 38.000 0.047 0.000 1.387 8 I HN 0.902 nan 8.210 nan 0.000 0.475 9 G N 4.439 113.271 108.800 0.053 0.000 2.203 9 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.231 9 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.231 9 G C 0.778 175.717 174.900 0.066 0.000 1.058 9 G CA 0.060 45.203 45.100 0.073 0.000 0.781 9 G HN 0.862 nan 8.290 nan 0.000 0.496 10 A N -1.232 121.629 122.820 0.068 0.000 2.121 10 A HA 0.178 4.497 4.320 -0.002 0.000 0.218 10 A C 2.308 179.928 177.584 0.059 0.000 1.154 10 A CA 2.084 54.157 52.037 0.059 0.000 0.679 10 A CB -0.342 18.702 19.000 0.073 0.000 0.795 10 A HN 1.123 nan 8.150 nan 0.000 0.458 11 C N -0.431 118.920 119.300 0.086 0.000 2.626 11 C HA 0.349 4.808 4.460 -0.002 0.000 0.266 11 C C 1.794 176.783 174.990 -0.001 0.000 1.317 11 C CA -0.674 58.369 59.018 0.041 0.000 1.716 11 C CB -1.610 26.169 27.740 0.064 0.000 1.819 11 C HN 0.630 nan 8.230 nan 0.000 0.578 12 G N -0.497 108.304 108.800 0.002 0.000 2.653 12 G HA2 0.173 4.132 3.960 -0.002 0.000 0.265 12 G HA3 0.173 4.132 3.960 -0.002 0.000 0.265 12 G C 0.751 175.611 174.900 -0.066 0.000 1.237 12 G CA -0.136 44.953 45.100 -0.018 0.000 0.946 12 G HN 0.409 nan 8.290 nan 0.000 0.522 13 Q N -1.082 118.671 119.800 -0.078 0.000 2.096 13 Q HA -0.141 4.198 4.340 -0.002 0.000 0.204 13 Q C 2.378 178.273 176.000 -0.175 0.000 0.982 13 Q CA 1.503 57.229 55.803 -0.129 0.000 0.850 13 Q CB -0.140 28.532 28.738 -0.110 0.000 0.901 13 Q HN 0.663 nan 8.270 nan 0.000 0.422 14 I N -0.762 119.720 120.570 -0.147 0.000 2.339 14 I HA -0.056 4.113 4.170 -0.002 0.000 0.245 14 I C 2.392 178.426 176.117 -0.138 0.000 1.096 14 I CA 0.723 61.916 61.300 -0.177 0.000 1.408 14 I CB -0.673 37.230 38.000 -0.162 0.000 1.092 14 I HN 0.278 nan 8.210 nan 0.000 0.423 15 G N 0.879 109.634 108.800 -0.076 0.000 2.503 15 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.221 15 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.221 15 G C 1.637 176.483 174.900 -0.091 0.000 1.131 15 G CA 1.757 46.822 45.100 -0.057 0.000 0.756 15 G HN 0.287 nan 8.290 nan 0.000 0.572 16 T N 0.808 115.294 114.554 -0.114 0.000 2.652 16 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 16 T C 2.272 176.869 174.700 -0.171 0.000 1.039 16 T CA 1.505 63.523 62.100 -0.137 0.000 1.153 16 T CB -0.134 68.627 68.868 -0.177 0.000 0.863 16 T HN 0.258 nan 8.240 nan 0.000 0.428 17 E N 0.717 120.782 120.200 -0.226 0.000 2.107 17 E HA 0.009 4.358 4.350 -0.002 0.000 0.191 17 E C 2.246 178.738 176.600 -0.181 0.000 0.982 17 E CA 0.451 56.709 56.400 -0.238 0.000 0.809 17 E CB -0.552 28.957 29.700 -0.318 0.000 0.756 17 E HN 0.296 nan 8.360 nan 0.000 0.459 18 L N 1.332 122.448 121.223 -0.178 0.000 2.042 18 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 18 L C 2.144 178.901 176.870 -0.187 0.000 1.076 18 L CA 1.889 56.617 54.840 -0.187 0.000 0.749 18 L CB -0.878 41.066 42.059 -0.191 0.000 0.893 18 L HN 0.023 nan 8.230 nan 0.000 0.432 19 T N -0.933 113.530 114.554 -0.152 0.000 2.746 19 T HA -0.248 4.101 4.350 -0.002 0.000 0.267 19 T C 1.756 176.401 174.700 -0.091 0.000 1.039 19 T CA 1.688 63.715 62.100 -0.122 0.000 1.142 19 T CB -0.201 68.623 68.868 -0.074 0.000 0.866 19 T HN 0.500 nan 8.240 nan 0.000 0.444 20 Q N 0.597 120.344 119.800 -0.087 0.000 2.050 20 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 20 Q C 2.322 178.288 176.000 -0.057 0.000 0.980 20 Q CA 1.589 57.355 55.803 -0.062 0.000 0.840 20 Q CB -0.063 28.636 28.738 -0.064 0.000 0.898 20 Q HN 0.199 nan 8.270 nan 0.000 0.424 21 K N 0.119 120.474 120.400 -0.075 0.000 2.057 21 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 21 K C 1.867 178.431 176.600 -0.059 0.000 1.049 21 K CA 0.988 57.236 56.287 -0.064 0.000 0.931 21 K CB -0.443 32.014 32.500 -0.073 0.000 0.714 21 K HN 0.185 nan 8.250 nan 0.000 0.440 22 L N 1.077 122.262 121.223 -0.063 0.000 2.083 22 L HA -0.050 4.289 4.340 -0.002 0.000 0.209 22 L C 2.168 179.072 176.870 0.056 0.000 1.083 22 L CA 1.666 56.514 54.840 0.014 0.000 0.752 22 L CB -0.614 41.397 42.059 -0.080 0.000 0.899 22 L HN 0.179 nan 8.230 nan 0.000 0.433 23 R N -0.838 119.663 120.500 0.001 0.000 2.115 23 R HA -0.135 4.204 4.340 -0.002 0.000 0.230 23 R C 2.136 178.433 176.300 -0.004 0.000 1.111 23 R CA 0.991 57.098 56.100 0.012 0.000 0.976 23 R CB -0.113 30.184 30.300 -0.006 0.000 0.870 23 R HN 0.359 nan 8.270 nan 0.000 0.445 24 K N 0.282 120.663 120.400 -0.031 0.000 2.103 24 K HA -0.035 4.284 4.320 -0.002 0.000 0.204 24 K C 1.961 178.504 176.600 -0.095 0.000 1.052 24 K CA 0.929 57.188 56.287 -0.047 0.000 0.945 24 K CB 0.082 32.557 32.500 -0.042 0.000 0.722 24 K HN 0.142 nan 8.250 nan 0.000 0.443 25 L N -0.903 120.219 121.223 -0.168 0.000 2.127 25 L HA -0.075 4.264 4.340 -0.002 0.000 0.203 25 L C 1.352 177.921 176.870 -0.501 0.000 1.080 25 L CA 1.177 55.782 54.840 -0.392 0.000 0.768 25 L CB -0.031 41.660 42.059 -0.614 0.000 0.924 25 L HN 0.183 nan 8.230 nan 0.000 0.444 26 Y N -0.592 119.698 120.300 -0.016 0.000 2.500 26 Y HA 0.469 5.018 4.550 -0.001 0.000 0.246 26 Y C 0.912 176.807 175.900 -0.009 0.000 1.146 26 Y CA -0.016 58.078 58.100 -0.009 0.000 1.230 26 Y CB 0.951 39.406 38.460 -0.010 0.000 1.214 26 Y HN 0.102 nan 8.280 nan 0.000 0.526 27 G N -0.113 108.742 108.800 0.093 0.000 2.906 27 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.686 27 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.686 27 G C 0.311 175.240 174.900 0.048 0.000 1.170 27 G CA -0.308 44.828 45.100 0.060 0.000 0.775 27 G HN 0.050 nan 8.290 nan 0.000 0.630 28 T N 1.341 115.912 114.554 0.027 0.000 2.635 28 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 28 T C 2.002 176.712 174.700 0.015 0.000 1.040 28 T CA 2.415 64.526 62.100 0.018 0.000 1.156 28 T CB -0.144 68.733 68.868 0.015 0.000 0.863 28 T HN 0.621 nan 8.240 nan 0.000 0.430 29 E N 0.741 120.954 120.200 0.021 0.000 2.502 29 E HA 0.099 4.448 4.350 -0.002 0.000 0.194 29 E C 1.534 178.143 176.600 0.015 0.000 1.062 29 E CA 0.172 56.583 56.400 0.019 0.000 0.867 29 E CB -0.216 29.502 29.700 0.031 0.000 0.888 29 E HN 0.440 nan 8.360 nan 0.000 0.510 30 N N -0.758 117.955 118.700 0.021 0.000 2.412 30 N HA 0.024 4.763 4.740 -0.002 0.000 0.184 30 N C -0.763 174.738 175.510 -0.016 0.000 1.101 30 N CA 0.199 53.259 53.050 0.016 0.000 0.881 30 N CB 0.837 39.353 38.487 0.048 0.000 0.969 30 N HN -0.103 nan 8.380 nan 0.000 0.459 31 V N 2.231 122.130 119.914 -0.024 0.000 2.350 31 V HA 0.330 4.449 4.120 -0.002 0.000 0.285 31 V C -0.608 175.431 176.094 -0.091 0.000 1.014 31 V CA -0.772 61.493 62.300 -0.058 0.000 0.831 31 V CB 1.530 33.326 31.823 -0.046 0.000 1.000 31 V HN 0.028 nan 8.190 nan 0.000 0.433 32 I N 4.244 124.727 120.570 -0.145 0.000 2.315 32 I HA 0.590 4.759 4.170 -0.002 0.000 0.291 32 I C 0.625 176.640 176.117 -0.170 0.000 1.006 32 I CA -0.308 60.855 61.300 -0.228 0.000 1.265 32 I CB 1.385 39.124 38.000 -0.434 0.000 1.387 32 I HN 0.656 nan 8.210 nan 0.000 0.475 33 A N 5.783 128.529 122.820 -0.124 0.000 2.301 33 A HA 0.727 5.046 4.320 -0.002 0.000 0.312 33 A C 0.148 177.545 177.584 -0.312 0.000 1.182 33 A CA -0.318 51.675 52.037 -0.072 0.000 0.826 33 A CB 0.619 19.703 19.000 0.140 0.000 1.134 33 A HN 0.808 nan 8.150 nan 0.000 0.501 34 S N 1.502 117.030 115.700 -0.286 0.000 2.546 34 S HA 0.827 5.296 4.470 -0.002 0.000 0.274 34 S C -1.337 173.142 174.600 -0.202 0.000 1.121 34 S CA -0.642 57.276 58.200 -0.470 0.000 0.887 34 S CB 2.245 65.268 63.200 -0.294 0.000 1.094 34 S HN 0.805 nan 8.310 nan 0.000 0.474 35 D N 0.234 120.529 120.400 -0.176 0.000 2.694 35 D HA 0.237 4.876 4.640 -0.002 0.000 0.260 35 D C -0.021 176.337 176.300 0.097 0.000 1.250 35 D CA -0.557 53.485 54.000 0.069 0.000 0.763 35 D CB 2.055 43.002 40.800 0.244 0.000 1.311 35 D HN 0.573 nan 8.370 nan 0.000 0.420 36 I N 0.878 121.512 120.570 0.108 0.000 2.876 36 I HA 0.080 4.249 4.170 -0.002 0.000 0.264 36 I C 0.490 176.684 176.117 0.128 0.000 1.204 36 I CA 0.522 61.884 61.300 0.104 0.000 1.485 36 I CB 0.097 38.156 38.000 0.099 0.000 1.103 36 I HN 0.072 nan 8.210 nan 0.000 0.446 37 R N 1.710 122.299 120.500 0.148 0.000 2.346 37 R HA 0.326 4.665 4.340 -0.002 0.000 0.311 37 R C -0.370 176.035 176.300 0.175 0.000 0.983 37 R CA -0.626 55.547 56.100 0.122 0.000 0.880 37 R CB 1.176 31.520 30.300 0.073 0.000 1.100 37 R HN -0.140 nan 8.270 nan 0.000 0.453 38 K N 5.672 126.132 120.400 0.100 0.000 2.530 38 K HA 0.296 4.615 4.320 -0.002 0.000 0.230 38 K C -1.130 175.396 176.600 -0.124 0.000 1.002 38 K CA -0.228 56.044 56.287 -0.025 0.000 1.014 38 K CB 0.398 32.966 32.500 0.114 0.000 1.286 38 K HN 0.566 nan 8.250 nan 0.000 0.480 39 L N 2.673 123.787 121.223 -0.182 0.000 2.334 39 L HA 0.373 4.712 4.340 -0.002 0.000 0.270 39 L C 1.402 178.162 176.870 -0.183 0.000 1.018 39 L CA -0.916 53.842 54.840 -0.137 0.000 0.811 39 L CB 1.232 43.237 42.059 -0.091 0.000 1.271 39 L HN 0.529 nan 8.230 nan 0.000 0.443 40 N N -0.006 118.621 118.700 -0.121 0.000 2.683 40 N HA -0.045 4.694 4.740 -0.002 0.000 0.256 40 N C 0.151 175.600 175.510 -0.101 0.000 1.270 40 N CA -0.068 52.915 53.050 -0.111 0.000 0.954 40 N CB -0.249 38.197 38.487 -0.069 0.000 1.289 40 N HN 0.618 nan 8.380 nan 0.000 0.508 41 T N -0.304 114.173 114.554 -0.129 0.000 2.732 41 T HA 0.051 4.400 4.350 -0.002 0.000 0.287 41 T C 0.580 175.225 174.700 -0.092 0.000 0.993 41 T CA 0.029 62.069 62.100 -0.099 0.000 0.966 41 T CB 0.691 69.495 68.868 -0.106 0.000 1.047 41 T HN 0.125 nan 8.240 nan 0.000 0.527 42 D N 0.172 120.534 120.400 -0.064 0.000 2.149 42 D HA -0.033 4.606 4.640 -0.002 0.000 0.201 42 D C 1.982 178.250 176.300 -0.054 0.000 0.972 42 D CA 0.750 54.722 54.000 -0.046 0.000 0.835 42 D CB -0.229 40.557 40.800 -0.023 0.000 0.966 42 D HN 0.250 nan 8.370 nan 0.000 0.476 43 V N 0.204 120.080 119.914 -0.065 0.000 2.427 43 V HA -0.184 3.935 4.120 -0.002 0.000 0.248 43 V C 1.983 178.051 176.094 -0.044 0.000 1.051 43 V CA 1.293 63.568 62.300 -0.042 0.000 1.048 43 V CB -0.119 31.687 31.823 -0.028 0.000 0.666 43 V HN 0.068 nan 8.190 nan 0.000 0.456 44 V N 1.140 120.956 119.914 -0.163 0.000 2.358 44 V HA -0.173 3.946 4.120 -0.002 0.000 0.246 44 V C 2.235 178.243 176.094 -0.144 0.000 1.047 44 V CA 2.340 64.443 62.300 -0.327 0.000 1.035 44 V CB -0.875 30.544 31.823 -0.673 0.000 0.658 44 V HN 0.625 nan 8.190 nan 0.000 0.452 45 N N 0.517 119.153 118.700 -0.106 0.000 2.446 45 N HA -0.039 4.700 4.740 -0.002 0.000 0.179 45 N C 1.582 177.082 175.510 -0.016 0.000 1.054 45 N CA 1.153 54.172 53.050 -0.051 0.000 0.905 45 N CB -0.006 38.451 38.487 -0.050 0.000 0.973 45 N HN 0.608 nan 8.380 nan 0.000 0.448 46 S N -0.461 115.231 115.700 -0.013 0.000 2.677 46 S HA 0.525 4.994 4.470 -0.002 0.000 0.246 46 S C 0.707 175.314 174.600 0.013 0.000 1.005 46 S CA -0.159 58.041 58.200 0.000 0.000 1.062 46 S CB -0.070 63.127 63.200 -0.005 0.000 0.778 46 S HN 0.346 nan 8.310 nan 0.000 0.461 47 G N 0.817 109.633 108.800 0.027 0.000 2.356 47 G HA2 0.342 4.301 3.960 -0.002 0.000 0.300 47 G HA3 0.342 4.301 3.960 -0.002 0.000 0.300 47 G C -3.558 171.379 174.900 0.063 0.000 1.331 47 G CA -1.091 44.031 45.100 0.035 0.000 0.905 47 G HN 0.101 nan 8.290 nan 0.000 0.587 48 P HA 0.420 nan 4.420 nan 0.000 0.262 48 P C -1.044 176.295 177.300 0.065 0.000 1.199 48 P CA 0.387 63.509 63.100 0.037 0.000 0.763 48 P CB 0.199 31.874 31.700 -0.041 0.000 0.790 49 F N 3.164 123.090 119.950 -0.040 0.000 2.551 49 F HA 0.463 4.989 4.527 -0.002 0.000 0.316 49 F C -0.453 175.341 175.800 -0.011 0.000 1.089 49 F CA -0.576 57.402 58.000 -0.036 0.000 0.915 49 F CB 1.883 40.871 39.000 -0.019 0.000 1.186 49 F HN 0.154 nan 8.300 nan 0.000 0.456 50 E N 4.553 124.215 120.200 -0.897 0.000 2.275 50 E HA 0.322 4.671 4.350 -0.002 0.000 0.270 50 E C -1.249 174.923 176.600 -0.713 0.000 0.882 50 E CA -0.758 55.329 56.400 -0.523 0.000 0.758 50 E CB 2.640 32.185 29.700 -0.258 0.000 1.195 50 E HN 0.393 nan 8.360 nan 0.000 0.419 51 V N 2.504 122.259 119.914 -0.265 0.000 2.614 51 V HA 0.300 4.419 4.120 -0.002 0.000 0.291 51 V C 0.259 176.302 176.094 -0.085 0.000 1.049 51 V CA -0.163 62.080 62.300 -0.096 0.000 1.038 51 V CB 1.329 33.201 31.823 0.083 0.000 0.980 51 V HN 0.439 nan 8.190 nan 0.000 0.481 52 V N 4.450 124.329 119.914 -0.059 0.000 3.077 52 V HA 0.514 4.633 4.120 -0.002 0.000 0.299 52 V C -1.231 174.870 176.094 0.013 0.000 1.276 52 V CA -0.790 61.493 62.300 -0.028 0.000 0.993 52 V CB 2.635 34.422 31.823 -0.059 0.000 1.076 52 V HN 0.913 nan 8.190 nan 0.000 0.434 53 N N 3.863 122.580 118.700 0.028 0.000 2.511 53 N HA 0.483 5.222 4.740 -0.002 0.000 0.249 53 N C 0.669 176.214 175.510 0.059 0.000 0.971 53 N CA 0.269 53.354 53.050 0.058 0.000 0.938 53 N CB 1.891 40.419 38.487 0.069 0.000 1.131 53 N HN 0.892 nan 8.380 nan 0.000 0.505 54 A N 3.449 126.308 122.820 0.066 0.000 2.186 54 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 54 A C 1.650 179.321 177.584 0.145 0.000 1.159 54 A CA 0.767 52.852 52.037 0.080 0.000 0.680 54 A CB -0.183 18.855 19.000 0.063 0.000 0.787 54 A HN 0.602 nan 8.150 nan 0.000 0.467 55 L N -0.392 120.902 121.223 0.119 0.000 2.395 55 L HA 0.092 4.431 4.340 -0.002 0.000 0.218 55 L C 0.367 177.383 176.870 0.243 0.000 1.130 55 L CA 0.897 55.820 54.840 0.139 0.000 0.826 55 L CB -0.109 41.980 42.059 0.050 0.000 0.941 55 L HN 0.292 nan 8.230 nan 0.000 0.451 56 D N -1.512 118.968 120.400 0.133 0.000 2.427 56 D HA -0.028 4.611 4.640 -0.002 0.000 0.226 56 D C 1.027 177.256 176.300 -0.119 0.000 1.076 56 D CA -0.368 53.650 54.000 0.029 0.000 0.849 56 D CB 0.795 41.608 40.800 0.021 0.000 1.052 56 D HN 0.082 nan 8.370 nan 0.000 0.515 57 F N 5.010 124.595 119.950 -0.608 0.000 2.126 57 F HA -0.241 4.286 4.527 -0.001 0.000 0.299 57 F C 1.636 177.275 175.800 -0.268 0.000 1.096 57 F CA 1.502 59.084 58.000 -0.697 0.000 1.255 57 F CB 0.072 38.556 39.000 -0.859 0.000 0.997 57 F HN 0.358 nan 8.300 nan 0.000 0.479 58 N N 0.440 119.153 118.700 0.022 0.000 2.166 58 N HA -0.192 4.548 4.740 -0.002 0.000 0.186 58 N C 1.783 177.251 175.510 -0.070 0.000 1.019 58 N CA 1.604 54.657 53.050 0.005 0.000 0.856 58 N CB -0.560 37.955 38.487 0.045 0.000 0.993 58 N HN 0.564 nan 8.380 nan 0.000 0.426 59 Q N 0.401 120.161 119.800 -0.067 0.000 2.119 59 Q HA 0.009 4.348 4.340 -0.002 0.000 0.201 59 Q C 2.147 178.118 176.000 -0.048 0.000 0.972 59 Q CA 0.824 56.610 55.803 -0.028 0.000 0.847 59 Q CB -0.013 28.714 28.738 -0.018 0.000 0.903 59 Q HN 0.432 nan 8.270 nan 0.000 0.433 60 I N 0.603 121.079 120.570 -0.156 0.000 2.233 60 I HA -0.234 3.935 4.170 -0.002 0.000 0.243 60 I C 2.480 178.455 176.117 -0.237 0.000 1.093 60 I CA 1.060 62.246 61.300 -0.190 0.000 1.380 60 I CB -0.318 37.536 38.000 -0.243 0.000 1.067 60 I HN 0.258 nan 8.210 nan 0.000 0.413 61 E N 0.683 120.649 120.200 -0.390 0.000 2.085 61 E HA -0.346 4.003 4.350 -0.002 0.000 0.194 61 E C 2.177 178.705 176.600 -0.121 0.000 0.994 61 E CA 1.724 57.928 56.400 -0.326 0.000 0.801 61 E CB -0.098 29.367 29.700 -0.391 0.000 0.743 61 E HN 0.524 nan 8.360 nan 0.000 0.453 62 H N 0.251 119.236 119.070 -0.142 0.000 2.353 62 H HA -0.059 4.496 4.556 -0.002 0.000 0.300 62 H C 1.973 177.263 175.328 -0.064 0.000 1.090 62 H CA 1.797 57.794 56.048 -0.085 0.000 1.327 62 H CB -0.153 29.568 29.762 -0.067 0.000 1.383 62 H HN 0.158 nan 8.280 nan 0.000 0.508 63 L N -0.724 120.409 121.223 -0.150 0.000 2.109 63 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 63 L C 2.483 179.303 176.870 -0.084 0.000 1.086 63 L CA 0.753 55.522 54.840 -0.118 0.000 0.760 63 L CB -0.334 41.713 42.059 -0.021 0.000 0.910 63 L HN 0.200 nan 8.230 nan 0.000 0.437 64 V N -0.204 119.649 119.914 -0.101 0.000 2.343 64 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 64 V C 2.622 178.665 176.094 -0.086 0.000 1.051 64 V CA 1.752 64.006 62.300 -0.078 0.000 1.036 64 V CB -0.395 31.370 31.823 -0.097 0.000 0.654 64 V HN 0.454 nan 8.190 nan 0.000 0.451 65 E N 0.494 120.615 120.200 -0.130 0.000 2.046 65 E HA -0.135 4.214 4.350 -0.002 0.000 0.190 65 E C 2.215 178.707 176.600 -0.180 0.000 0.982 65 E CA 1.793 58.117 56.400 -0.128 0.000 0.800 65 E CB -0.103 29.535 29.700 -0.104 0.000 0.756 65 E HN 0.558 nan 8.360 nan 0.000 0.449 66 V N -1.242 118.480 119.914 -0.321 0.000 2.809 66 V HA -0.051 4.068 4.120 -0.002 0.000 0.256 66 V C 1.582 177.407 176.094 -0.449 0.000 1.080 66 V CA 1.440 63.499 62.300 -0.402 0.000 1.102 66 V CB -0.599 30.872 31.823 -0.588 0.000 0.705 66 V HN 0.208 nan 8.190 nan 0.000 0.475 67 H N 0.147 119.131 119.070 -0.143 0.000 2.592 67 H HA 0.326 4.881 4.556 -0.002 0.000 0.279 67 H C 0.109 175.392 175.328 -0.074 0.000 1.089 67 H CA -0.228 55.763 56.048 -0.096 0.000 1.150 67 H CB 0.457 30.162 29.762 -0.095 0.000 1.575 67 H HN 0.362 nan 8.280 nan 0.000 0.547 68 K N 1.070 121.464 120.400 -0.009 0.000 3.490 68 K HA -0.164 4.155 4.320 -0.002 0.000 0.273 68 K C 0.038 176.639 176.600 0.001 0.000 0.916 68 K CA 0.318 56.597 56.287 -0.014 0.000 0.718 68 K CB -1.683 30.808 32.500 -0.015 0.000 1.477 68 K HN 0.323 nan 8.250 nan 0.000 0.452 69 I N 1.149 121.719 120.570 0.000 0.000 2.588 69 I HA -0.019 4.150 4.170 -0.002 0.000 0.283 69 I C 2.145 178.253 176.117 -0.014 0.000 1.119 69 I CA 0.698 61.995 61.300 -0.005 0.000 1.419 69 I CB 0.793 38.787 38.000 -0.011 0.000 1.394 69 I HN 0.445 nan 8.210 nan 0.000 0.562 70 T N 0.308 114.853 114.554 -0.015 0.000 2.999 70 T HA 0.198 4.547 4.350 -0.002 0.000 0.247 70 T C 0.239 174.927 174.700 -0.019 0.000 1.012 70 T CA -0.116 61.972 62.100 -0.019 0.000 1.048 70 T CB 0.314 69.166 68.868 -0.026 0.000 1.020 70 T HN 0.419 nan 8.240 nan 0.000 0.478 71 D N 0.501 120.896 120.400 -0.009 0.000 2.498 71 D HA 0.639 5.278 4.640 -0.002 0.000 0.247 71 D C -1.099 175.232 176.300 0.052 0.000 1.070 71 D CA -0.420 53.580 54.000 -0.001 0.000 0.842 71 D CB 2.016 42.831 40.800 0.025 0.000 1.361 71 D HN 0.321 nan 8.370 nan 0.000 0.484 72 I N 1.975 122.548 120.570 0.007 0.000 2.436 72 I HA 0.275 4.444 4.170 -0.002 0.000 0.289 72 I C -1.008 175.145 176.117 0.061 0.000 1.010 72 I CA -0.879 60.464 61.300 0.072 0.000 1.098 72 I CB 1.448 39.459 38.000 0.019 0.000 1.266 72 I HN 0.255 nan 8.210 nan 0.000 0.434 73 Y N 6.450 126.804 120.300 0.089 0.000 2.491 73 Y HA 0.320 4.869 4.550 -0.002 0.000 0.334 73 Y C -0.129 175.861 175.900 0.150 0.000 0.969 73 Y CA -0.819 57.396 58.100 0.192 0.000 1.241 73 Y CB 1.413 39.969 38.460 0.159 0.000 1.105 73 Y HN 0.376 nan 8.280 nan 0.000 0.503 74 L N 5.065 126.435 121.223 0.245 0.000 2.334 74 L HA 0.246 4.585 4.340 -0.002 0.000 0.286 74 L C 0.147 177.135 176.870 0.196 0.000 1.108 74 L CA 0.238 55.194 54.840 0.193 0.000 0.875 74 L CB 0.307 42.474 42.059 0.179 0.000 1.246 74 L HN 0.667 nan 8.230 nan 0.000 0.439 75 M N 3.102 122.808 119.600 0.177 0.000 2.414 75 M HA 0.343 4.822 4.480 -0.002 0.000 0.251 75 M C 0.902 177.274 176.300 0.120 0.000 1.116 75 M CA 0.074 55.464 55.300 0.150 0.000 1.056 75 M CB -0.806 31.885 32.600 0.152 0.000 1.388 75 M HN 0.612 nan 8.290 nan 0.000 0.487 76 A N 1.863 124.754 122.820 0.118 0.000 2.488 76 A HA 0.618 4.937 4.320 -0.002 0.000 0.249 76 A C 0.338 178.000 177.584 0.130 0.000 1.083 76 A CA 0.454 52.559 52.037 0.113 0.000 0.768 76 A CB -0.053 19.006 19.000 0.099 0.000 1.017 76 A HN 0.558 nan 8.150 nan 0.000 0.496 77 A N 1.901 124.807 122.820 0.145 0.000 2.517 77 A HA 0.508 4.827 4.320 -0.002 0.000 0.296 77 A C -1.218 176.483 177.584 0.194 0.000 0.983 77 A CA -0.730 51.413 52.037 0.177 0.000 0.634 77 A CB 0.009 19.134 19.000 0.208 0.000 1.341 77 A HN 0.882 nan 8.150 nan 0.000 0.438 78 L N 1.195 122.557 121.223 0.231 0.000 2.307 78 L HA 0.493 4.832 4.340 -0.002 0.000 0.282 78 L C -0.351 176.608 176.870 0.148 0.000 1.051 78 L CA -0.801 54.154 54.840 0.192 0.000 0.804 78 L CB 1.075 43.274 42.059 0.233 0.000 1.197 78 L HN 0.689 nan 8.230 nan 0.000 0.431 79 L N 1.277 122.474 121.223 -0.043 0.000 2.479 79 L HA 0.166 4.506 4.340 -0.002 0.000 0.249 79 L C 1.608 178.106 176.870 -0.620 0.000 1.178 79 L CA 0.634 55.204 54.840 -0.450 0.000 0.811 79 L CB 1.123 43.029 42.059 -0.255 0.000 1.187 79 L HN 0.815 nan 8.230 nan 0.000 0.480 80 S N 0.314 115.351 115.700 -1.105 0.000 2.380 80 S HA -0.312 4.157 4.470 -0.002 0.000 0.229 80 S C 1.792 176.401 174.600 0.014 0.000 1.050 80 S CA 1.459 59.450 58.200 -0.348 0.000 1.100 80 S CB -0.980 62.293 63.200 0.121 0.000 0.984 80 S HN 0.679 nan 8.310 nan 0.000 0.434 81 A N 1.533 124.368 122.820 0.025 0.000 1.873 81 A HA 0.020 4.339 4.320 -0.002 0.000 0.215 81 A C 2.498 180.189 177.584 0.179 0.000 1.186 81 A CA 2.005 54.142 52.037 0.166 0.000 0.616 81 A CB -1.644 17.383 19.000 0.045 0.000 0.823 81 A HN 0.605 nan 8.150 nan 0.000 0.442 82 T N 0.488 115.087 114.554 0.074 0.000 2.746 82 T HA -0.041 4.308 4.350 -0.002 0.000 0.267 82 T C 2.169 176.915 174.700 0.077 0.000 1.039 82 T CA 1.523 63.660 62.100 0.062 0.000 1.142 82 T CB -0.442 68.447 68.868 0.034 0.000 0.866 82 T HN 0.587 nan 8.240 nan 0.000 0.444 83 A N 1.622 124.503 122.820 0.101 0.000 1.972 83 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 83 A C 2.261 179.927 177.584 0.137 0.000 1.169 83 A CA 1.199 53.333 52.037 0.163 0.000 0.635 83 A CB -0.348 18.798 19.000 0.243 0.000 0.810 83 A HN 0.304 nan 8.150 nan 0.000 0.446 84 E N 0.228 120.492 120.200 0.107 0.000 2.204 84 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 84 E C 1.675 178.252 176.600 -0.039 0.000 0.989 84 E CA 1.000 57.426 56.400 0.044 0.000 0.824 84 E CB -0.202 29.514 29.700 0.027 0.000 0.756 84 E HN 0.673 nan 8.360 nan 0.000 0.477 85 K N 0.209 120.581 120.400 -0.046 0.000 2.366 85 K HA -0.004 4.315 4.320 -0.002 0.000 0.198 85 K C 0.810 177.402 176.600 -0.013 0.000 1.044 85 K CA 0.273 56.516 56.287 -0.074 0.000 0.973 85 K CB 0.259 32.712 32.500 -0.077 0.000 0.767 85 K HN -0.118 nan 8.250 nan 0.000 0.475 86 N N -0.071 118.657 118.700 0.046 0.000 2.751 86 N HA 0.137 4.876 4.740 -0.002 0.000 0.234 86 N C -2.628 172.981 175.510 0.164 0.000 1.403 86 N CA -1.431 51.676 53.050 0.094 0.000 0.747 86 N CB 1.199 39.743 38.487 0.094 0.000 1.326 86 N HN -0.236 nan 8.380 nan 0.000 0.532 87 P HA -0.114 nan 4.420 nan 0.000 0.215 87 P C 1.172 178.595 177.300 0.205 0.000 1.157 87 P CA 1.628 64.821 63.100 0.156 0.000 0.874 87 P CB 0.389 32.141 31.700 0.086 0.000 0.790 88 A N -1.193 121.733 122.820 0.176 0.000 1.865 88 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 88 A C 2.191 179.922 177.584 0.245 0.000 1.191 88 A CA 1.728 53.882 52.037 0.195 0.000 0.623 88 A CB -1.866 17.224 19.000 0.150 0.000 0.826 88 A HN 0.164 nan 8.150 nan 0.000 0.444 89 F N 0.707 120.735 119.950 0.129 0.000 2.186 89 F HA -0.005 4.521 4.527 -0.001 0.000 0.299 89 F C 2.535 178.417 175.800 0.136 0.000 1.090 89 F CA 1.042 59.111 58.000 0.116 0.000 1.307 89 F CB -0.341 38.709 39.000 0.082 0.000 1.019 89 F HN 0.256 nan 8.300 nan 0.000 0.489 90 A N 0.901 123.935 122.820 0.357 0.000 1.877 90 A HA -0.257 4.062 4.320 -0.002 0.000 0.216 90 A C 2.336 180.046 177.584 0.210 0.000 1.186 90 A CA 1.533 53.748 52.037 0.296 0.000 0.620 90 A CB -1.860 17.330 19.000 0.316 0.000 0.822 90 A HN 0.778 nan 8.150 nan 0.000 0.443 91 W N 0.938 122.273 121.300 0.058 0.000 2.335 91 W HA -0.223 4.436 4.660 -0.002 0.000 0.311 91 W C 1.650 178.142 176.519 -0.044 0.000 1.213 91 W CA 2.264 59.624 57.345 0.025 0.000 1.274 91 W CB -0.335 29.147 29.460 0.038 0.000 1.148 91 W HN 0.505 nan 8.180 nan 0.000 0.498 92 D N 0.939 121.317 120.400 -0.036 0.000 2.087 92 D HA -0.253 4.386 4.640 -0.002 0.000 0.192 92 D C 2.220 178.316 176.300 -0.339 0.000 0.993 92 D CA 2.203 56.071 54.000 -0.221 0.000 0.828 92 D CB -0.723 39.937 40.800 -0.233 0.000 0.968 92 D HN 0.164 nan 8.370 nan 0.000 0.448 93 L N 0.841 121.830 121.223 -0.390 0.000 1.994 93 L HA -0.134 4.206 4.340 -0.002 0.000 0.208 93 L C 1.773 178.525 176.870 -0.195 0.000 1.071 93 L CA 1.844 56.511 54.840 -0.290 0.000 0.745 93 L CB -1.127 40.806 42.059 -0.212 0.000 0.892 93 L HN -0.024 nan 8.230 nan 0.000 0.431 94 N N -0.866 117.751 118.700 -0.139 0.000 2.104 94 N HA -0.177 4.562 4.740 -0.002 0.000 0.190 94 N C 1.667 176.980 175.510 -0.328 0.000 1.024 94 N CA 1.876 54.858 53.050 -0.112 0.000 0.853 94 N CB -0.330 38.156 38.487 -0.001 0.000 1.008 94 N HN 0.326 nan 8.380 nan 0.000 0.424 95 M N 0.297 119.568 119.600 -0.548 0.000 2.191 95 M HA 0.082 4.561 4.480 -0.002 0.000 0.262 95 M C 1.338 177.219 176.300 -0.698 0.000 1.083 95 M CA 0.947 55.771 55.300 -0.794 0.000 1.154 95 M CB -1.132 30.841 32.600 -1.044 0.000 1.344 95 M HN 0.098 nan 8.290 nan 0.000 0.431 96 N N 0.779 119.212 118.700 -0.445 0.000 2.244 96 N HA -0.087 4.652 4.740 -0.002 0.000 0.183 96 N C 1.807 176.930 175.510 -0.644 0.000 1.016 96 N CA 1.676 54.483 53.050 -0.404 0.000 0.866 96 N CB -0.321 37.965 38.487 -0.335 0.000 0.980 96 N HN 0.427 nan 8.380 nan 0.000 0.430 97 S N 0.785 116.233 115.700 -0.419 0.000 2.383 97 S HA -0.075 4.394 4.470 -0.002 0.000 0.227 97 S C 2.001 176.427 174.600 -0.290 0.000 1.026 97 S CA 0.490 58.538 58.200 -0.253 0.000 0.981 97 S CB -0.523 62.614 63.200 -0.104 0.000 0.818 97 S HN 0.190 nan 8.310 nan 0.000 0.472 98 L N 0.452 121.395 121.223 -0.466 0.000 2.056 98 L HA 0.210 4.549 4.340 -0.002 0.000 0.207 98 L C 2.014 178.522 176.870 -0.603 0.000 1.078 98 L CA 1.525 55.983 54.840 -0.636 0.000 0.749 98 L CB -1.041 40.403 42.059 -1.026 0.000 0.901 98 L HN 0.212 nan 8.230 nan 0.000 0.433 99 F N -0.313 119.312 119.950 -0.541 0.000 2.134 99 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 99 F C 2.655 178.324 175.800 -0.218 0.000 1.097 99 F CA 1.533 59.238 58.000 -0.492 0.000 1.264 99 F CB -1.001 37.692 39.000 -0.511 0.000 1.001 99 F HN 0.255 nan 8.300 nan 0.000 0.479 100 H N -0.668 118.446 119.070 0.074 0.000 2.321 100 H HA -0.094 4.461 4.556 -0.002 0.000 0.300 100 H C 2.581 177.946 175.328 0.063 0.000 1.087 100 H CA 1.689 57.866 56.048 0.215 0.000 1.319 100 H CB -0.995 28.866 29.762 0.166 0.000 1.379 100 H HN 0.095 nan 8.280 nan 0.000 0.501 101 V N 1.096 121.038 119.914 0.047 0.000 2.427 101 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 101 V C 2.801 178.843 176.094 -0.087 0.000 1.051 101 V CA 1.181 63.452 62.300 -0.048 0.000 1.048 101 V CB -0.638 31.133 31.823 -0.086 0.000 0.666 101 V HN 0.232 nan 8.190 nan 0.000 0.456 102 L N -0.089 121.005 121.223 -0.214 0.000 2.093 102 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 102 L C 2.237 179.045 176.870 -0.104 0.000 1.085 102 L CA 1.903 56.527 54.840 -0.360 0.000 0.755 102 L CB -0.699 40.760 42.059 -1.000 0.000 0.904 102 L HN 0.429 nan 8.230 nan 0.000 0.435 103 N N -0.544 118.180 118.700 0.041 0.000 2.309 103 N HA -0.152 4.587 4.740 -0.002 0.000 0.182 103 N C 1.680 177.310 175.510 0.200 0.000 1.018 103 N CA 0.395 53.568 53.050 0.205 0.000 0.876 103 N CB 0.142 38.768 38.487 0.233 0.000 0.972 103 N HN 0.128 nan 8.380 nan 0.000 0.434 104 L N 0.907 122.231 121.223 0.168 0.000 2.093 104 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 104 L C 2.370 179.275 176.870 0.058 0.000 1.085 104 L CA 1.273 56.167 54.840 0.089 0.000 0.755 104 L CB -1.459 40.583 42.059 -0.028 0.000 0.904 104 L HN 0.133 nan 8.230 nan 0.000 0.435 105 A N -0.569 122.283 122.820 0.054 0.000 1.929 105 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 105 A C 2.429 180.067 177.584 0.089 0.000 1.176 105 A CA 1.606 53.679 52.037 0.060 0.000 0.628 105 A CB -0.391 18.645 19.000 0.060 0.000 0.816 105 A HN 0.367 nan 8.150 nan 0.000 0.444 106 K N -0.115 120.361 120.400 0.127 0.000 2.097 106 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 106 K C 1.738 178.339 176.600 0.002 0.000 1.049 106 K CA 1.257 57.584 56.287 0.067 0.000 0.933 106 K CB -0.277 32.225 32.500 0.003 0.000 0.717 106 K HN 0.356 nan 8.250 nan 0.000 0.442 107 A N 0.703 123.539 122.820 0.027 0.000 2.238 107 A HA 0.036 4.355 4.320 -0.002 0.000 0.208 107 A C 0.035 177.632 177.584 0.020 0.000 1.177 107 A CA 0.443 52.491 52.037 0.018 0.000 0.804 107 A CB -0.018 19.014 19.000 0.053 0.000 0.823 107 A HN 0.350 nan 8.150 nan 0.000 0.482 108 K N -1.353 119.062 120.400 0.025 0.000 3.281 108 K HA -0.193 4.126 4.320 -0.002 0.000 0.295 108 K C 0.462 177.070 176.600 0.013 0.000 1.233 108 K CA 1.483 57.781 56.287 0.019 0.000 0.866 108 K CB -1.925 30.583 32.500 0.012 0.000 1.265 108 K HN 0.695 nan 8.250 nan 0.000 0.482 109 K N 0.315 120.724 120.400 0.014 0.000 2.365 109 K HA 0.141 4.460 4.320 -0.002 0.000 0.197 109 K C 1.295 177.889 176.600 -0.010 0.000 1.042 109 K CA 0.965 57.252 56.287 0.000 0.000 0.987 109 K CB 0.112 32.611 32.500 -0.002 0.000 0.779 109 K HN 0.526 nan 8.250 nan 0.000 0.484 110 I N -4.297 116.270 120.570 -0.004 0.000 3.074 110 I HA 0.288 4.457 4.170 -0.002 0.000 0.310 110 I C -0.137 175.980 176.117 0.000 0.000 1.153 110 I CA -1.055 60.239 61.300 -0.009 0.000 0.993 110 I CB 2.228 40.217 38.000 -0.018 0.000 1.237 110 I HN -0.298 nan 8.210 nan 0.000 0.443 111 K N 0.875 121.273 120.400 -0.004 0.000 2.287 111 K HA 0.301 4.620 4.320 -0.002 0.000 0.199 111 K C 0.267 176.869 176.600 0.002 0.000 1.061 111 K CA 0.363 56.651 56.287 0.002 0.000 0.976 111 K CB 0.621 33.120 32.500 -0.002 0.000 0.898 111 K HN 0.493 nan 8.250 nan 0.000 0.492 112 K N 0.890 121.280 120.400 -0.018 0.000 2.477 112 K HA 0.481 4.800 4.320 -0.002 0.000 0.255 112 K C -1.618 174.942 176.600 -0.067 0.000 0.952 112 K CA -0.564 55.703 56.287 -0.033 0.000 0.826 112 K CB 1.757 34.227 32.500 -0.049 0.000 1.331 112 K HN -0.102 nan 8.250 nan 0.000 0.437 113 I N 2.766 123.292 120.570 -0.073 0.000 2.647 113 I HA 0.387 4.556 4.170 -0.002 0.000 0.295 113 I C -1.300 174.748 176.117 -0.115 0.000 1.078 113 I CA -0.977 60.264 61.300 -0.098 0.000 1.048 113 I CB 1.888 39.849 38.000 -0.065 0.000 1.239 113 I HN 0.528 nan 8.210 nan 0.000 0.421 114 F N 6.107 125.865 119.950 -0.320 0.000 2.493 114 F HA 0.590 5.116 4.527 -0.001 0.000 0.329 114 F C -1.589 174.176 175.800 -0.058 0.000 1.126 114 F CA -0.738 57.084 58.000 -0.297 0.000 0.937 114 F CB 1.442 40.090 39.000 -0.587 0.000 1.146 114 F HN 0.504 nan 8.300 nan 0.000 0.442 115 W N 10.643 131.252 121.300 -1.151 0.000 2.884 115 W HA 0.570 5.229 4.660 -0.001 0.000 0.336 115 W C -3.081 172.809 176.519 -1.048 0.000 1.038 115 W CA -2.387 54.468 57.345 -0.816 0.000 1.247 115 W CB 1.696 30.878 29.460 -0.463 0.000 1.351 115 W HN 0.404 nan 8.180 nan 0.000 0.446 116 P HA 0.215 nan 4.420 nan 0.000 0.288 116 P C -0.537 175.800 177.300 -1.606 0.000 1.267 116 P CA 0.096 62.384 63.100 -1.353 0.000 0.815 116 P CB 2.374 33.673 31.700 -0.669 0.000 0.989 117 S N 2.065 117.057 115.700 -1.181 0.000 2.561 117 S HA 0.681 5.150 4.470 -0.002 0.000 0.282 117 S C -0.157 174.111 174.600 -0.553 0.000 1.123 117 S CA -0.324 57.317 58.200 -0.932 0.000 1.011 117 S CB 0.424 63.280 63.200 -0.573 0.000 1.244 117 S HN 0.642 nan 8.310 nan 0.000 0.503 118 S N -1.278 114.162 115.700 -0.433 0.000 2.588 118 S HA 0.331 4.800 4.470 -0.002 0.000 0.269 118 S C 0.650 175.030 174.600 -0.368 0.000 1.157 118 S CA -0.303 57.724 58.200 -0.288 0.000 0.824 118 S CB 0.586 63.687 63.200 -0.165 0.000 1.126 118 S HN 0.771 nan 8.310 nan 0.000 0.464 119 I N 1.070 121.449 120.570 -0.318 0.000 3.010 119 I HA 0.187 4.356 4.170 -0.002 0.000 0.271 119 I C 1.805 177.524 176.117 -0.663 0.000 1.293 119 I CA 1.324 62.439 61.300 -0.308 0.000 1.452 119 I CB -0.581 37.303 38.000 -0.193 0.000 1.082 119 I HN 0.518 nan 8.210 nan 0.000 0.484 120 A N 1.711 124.065 122.820 -0.777 0.000 2.216 120 A HA 0.005 4.324 4.320 -0.002 0.000 0.214 120 A C 2.304 179.714 177.584 -0.290 0.000 1.160 120 A CA 1.325 52.969 52.037 -0.656 0.000 0.725 120 A CB -0.813 18.209 19.000 0.037 0.000 0.784 120 A HN 0.532 nan 8.150 nan 0.000 0.472 121 V N -4.046 115.585 119.914 -0.471 0.000 2.970 121 V HA 0.087 4.206 4.120 -0.002 0.000 0.260 121 V C 0.860 176.729 176.094 -0.376 0.000 1.100 121 V CA 0.294 62.334 62.300 -0.432 0.000 1.122 121 V CB -1.352 30.122 31.823 -0.581 0.000 0.721 121 V HN 0.213 nan 8.190 nan 0.000 0.483 122 F N 1.278 121.187 119.950 -0.069 0.000 2.370 122 F HA 0.796 5.322 4.527 -0.002 0.000 0.324 122 F C 1.041 176.928 175.800 0.145 0.000 1.116 122 F CA -0.052 57.959 58.000 0.018 0.000 1.123 122 F CB 0.777 39.772 39.000 -0.009 0.000 1.238 122 F HN 0.184 nan 8.300 nan 0.000 0.536 123 G N 0.190 109.207 108.800 0.362 0.000 3.105 123 G HA2 0.473 4.432 3.960 -0.002 0.000 0.277 123 G HA3 0.473 4.432 3.960 -0.002 0.000 0.277 123 G C -2.501 172.540 174.900 0.235 0.000 1.375 123 G CA -1.341 43.935 45.100 0.293 0.000 0.962 123 G HN 0.296 nan 8.290 nan 0.000 0.541 124 P HA -0.073 nan 4.420 nan 0.000 0.217 124 P C 1.754 179.114 177.300 0.099 0.000 1.148 124 P CA 2.220 65.394 63.100 0.123 0.000 0.828 124 P CB 0.103 31.860 31.700 0.095 0.000 0.783 125 T N -6.419 108.196 114.554 0.102 0.000 3.107 125 T HA 0.106 4.455 4.350 -0.002 0.000 0.249 125 T C 0.645 175.392 174.700 0.079 0.000 1.096 125 T CA -0.002 62.146 62.100 0.080 0.000 1.012 125 T CB -0.948 67.965 68.868 0.074 0.000 0.977 125 T HN -0.072 nan 8.240 nan 0.000 0.527 126 T N 4.534 119.147 114.554 0.099 0.000 2.817 126 T HA 0.377 4.726 4.350 -0.002 0.000 0.293 126 T C -2.533 172.168 174.700 0.002 0.000 0.964 126 T CA -1.058 61.080 62.100 0.064 0.000 1.085 126 T CB 0.986 69.915 68.868 0.101 0.000 0.921 126 T HN 0.092 nan 8.240 nan 0.000 0.502 127 P HA 0.046 nan 4.420 nan 0.000 0.263 127 P C 0.554 177.813 177.300 -0.069 0.000 1.175 127 P CA 0.057 63.133 63.100 -0.039 0.000 0.761 127 P CB 0.506 32.178 31.700 -0.046 0.000 0.794 128 K N 1.043 121.425 120.400 -0.031 0.000 2.365 128 K HA -0.000 4.319 4.320 -0.002 0.000 0.197 128 K C 0.530 177.109 176.600 -0.035 0.000 1.042 128 K CA 0.716 56.989 56.287 -0.023 0.000 0.987 128 K CB 0.237 32.745 32.500 0.012 0.000 0.779 128 K HN 0.414 nan 8.250 nan 0.000 0.484 129 E N 1.001 121.179 120.200 -0.036 0.000 2.199 129 E HA 0.161 4.510 4.350 -0.002 0.000 0.269 129 E C -1.113 175.462 176.600 -0.042 0.000 0.899 129 E CA -0.467 55.916 56.400 -0.028 0.000 0.772 129 E CB 0.863 30.558 29.700 -0.008 0.000 1.155 129 E HN 0.058 nan 8.360 nan 0.000 0.408 130 N N 1.716 120.393 118.700 -0.038 0.000 2.714 130 N HA -0.180 4.559 4.740 -0.002 0.000 0.252 130 N C -1.104 174.362 175.510 -0.073 0.000 1.014 130 N CA 1.234 54.262 53.050 -0.037 0.000 0.735 130 N CB -1.382 37.098 38.487 -0.012 0.000 0.924 130 N HN 0.425 nan 8.380 nan 0.000 0.540 131 T N 0.928 115.395 114.554 -0.145 0.000 2.866 131 T HA 0.118 4.467 4.350 -0.002 0.000 0.293 131 T C -1.906 172.693 174.700 -0.169 0.000 1.005 131 T CA -0.363 61.587 62.100 -0.251 0.000 1.162 131 T CB 0.537 69.061 68.868 -0.573 0.000 0.968 131 T HN 0.099 nan 8.240 nan 0.000 0.530 132 P HA 0.160 nan 4.420 nan 0.000 0.274 132 P C 0.743 178.035 177.300 -0.013 0.000 1.246 132 P CA -0.504 62.584 63.100 -0.020 0.000 0.795 132 P CB 0.593 32.312 31.700 0.031 0.000 1.006 133 Q N 1.140 120.916 119.800 -0.040 0.000 2.084 133 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 133 Q C -0.446 175.365 176.000 -0.315 0.000 0.978 133 Q CA 1.878 57.557 55.803 -0.206 0.000 0.844 133 Q CB -0.510 27.993 28.738 -0.392 0.000 0.898 133 Q HN 0.450 nan 8.270 nan 0.000 0.426 134 Y N 0.011 120.346 120.300 0.060 0.000 2.356 134 Y HA 0.576 5.125 4.550 -0.002 0.000 0.334 134 Y C 0.038 175.976 175.900 0.064 0.000 0.958 134 Y CA -0.237 57.895 58.100 0.055 0.000 1.196 134 Y CB 1.677 40.153 38.460 0.025 0.000 1.137 134 Y HN -0.033 nan 8.280 nan 0.000 0.485 135 T N 2.316 116.996 114.554 0.211 0.000 2.648 135 T HA 0.528 4.877 4.350 -0.002 0.000 0.304 135 T C -1.001 173.797 174.700 0.162 0.000 1.312 135 T CA -0.681 61.512 62.100 0.154 0.000 1.023 135 T CB 0.597 69.521 68.868 0.094 0.000 1.612 135 T HN 0.390 nan 8.240 nan 0.000 0.487 136 I N 2.266 122.915 120.570 0.132 0.000 2.588 136 I HA 0.324 4.493 4.170 -0.002 0.000 0.283 136 I C 0.058 176.290 176.117 0.193 0.000 1.119 136 I CA 0.363 61.741 61.300 0.130 0.000 1.419 136 I CB 0.586 38.645 38.000 0.097 0.000 1.394 136 I HN 0.472 nan 8.210 nan 0.000 0.562 137 M N 6.923 126.617 119.600 0.157 0.000 2.098 137 M HA 0.315 4.794 4.480 -0.002 0.000 0.265 137 M C -1.017 175.347 176.300 0.106 0.000 0.940 137 M CA -0.243 55.152 55.300 0.158 0.000 1.007 137 M CB 1.379 34.028 32.600 0.081 0.000 1.823 137 M HN 0.501 nan 8.290 nan 0.000 0.453 138 E N 4.040 124.316 120.200 0.126 0.000 3.651 138 E HA 0.257 4.606 4.350 -0.002 0.000 0.220 138 E C -2.482 174.194 176.600 0.128 0.000 1.222 138 E CA -1.672 54.791 56.400 0.104 0.000 1.114 138 E CB 1.016 30.772 29.700 0.093 0.000 1.278 138 E HN 0.336 nan 8.360 nan 0.000 0.412 139 P HA -0.083 nan 4.420 nan 0.000 0.262 139 P C 0.536 177.934 177.300 0.164 0.000 1.182 139 P CA 0.403 63.605 63.100 0.170 0.000 0.761 139 P CB 1.074 32.852 31.700 0.131 0.000 0.795 140 S N 0.456 116.274 115.700 0.197 0.000 2.540 140 S HA 0.096 4.565 4.470 -0.002 0.000 0.218 140 S C 0.770 175.467 174.600 0.161 0.000 0.977 140 S CA -0.142 58.148 58.200 0.150 0.000 0.918 140 S CB -0.602 62.676 63.200 0.129 0.000 0.806 140 S HN 0.636 nan 8.310 nan 0.000 0.496 141 T N -1.877 112.811 114.554 0.223 0.000 2.940 141 T HA 0.603 4.952 4.350 -0.002 0.000 0.288 141 T C 1.175 176.022 174.700 0.244 0.000 1.033 141 T CA -0.644 61.602 62.100 0.243 0.000 1.033 141 T CB 1.509 70.583 68.868 0.345 0.000 1.079 141 T HN -0.129 nan 8.240 nan 0.000 0.496 142 V N 1.072 121.127 119.914 0.235 0.000 2.332 142 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 142 V C 2.103 178.405 176.094 0.347 0.000 1.055 142 V CA 2.070 64.520 62.300 0.250 0.000 1.038 142 V CB -1.306 30.659 31.823 0.238 0.000 0.651 142 V HN 0.920 nan 8.190 nan 0.000 0.450 143 Y N 1.947 122.383 120.300 0.226 0.000 2.070 143 Y HA -0.194 4.355 4.550 -0.002 0.000 0.280 143 Y C 2.392 178.413 175.900 0.201 0.000 1.148 143 Y CA 1.868 60.100 58.100 0.220 0.000 1.125 143 Y CB -1.062 37.535 38.460 0.229 0.000 0.975 143 Y HN 0.189 nan 8.280 nan 0.000 0.492 144 G N 0.377 109.315 108.800 0.229 0.000 2.442 144 G HA2 -0.265 3.695 3.960 -0.002 0.000 0.219 144 G HA3 -0.265 3.695 3.960 -0.002 0.000 0.219 144 G C 1.755 176.684 174.900 0.047 0.000 1.141 144 G CA 1.380 46.511 45.100 0.052 0.000 0.763 144 G HN 0.528 nan 8.290 nan 0.000 0.554 145 I N 1.696 122.358 120.570 0.153 0.000 2.226 145 I HA -0.202 3.967 4.170 -0.002 0.000 0.245 145 I C 3.177 179.468 176.117 0.289 0.000 1.100 145 I CA 1.506 62.924 61.300 0.196 0.000 1.374 145 I CB -0.276 37.841 38.000 0.195 0.000 1.057 145 I HN 0.361 nan 8.210 nan 0.000 0.413 146 S N 0.781 116.662 115.700 0.302 0.000 2.383 146 S HA -0.131 4.338 4.470 -0.002 0.000 0.227 146 S C 2.037 176.667 174.600 0.050 0.000 1.026 146 S CA 0.692 59.006 58.200 0.189 0.000 0.981 146 S CB -0.185 63.097 63.200 0.138 0.000 0.818 146 S HN 0.259 nan 8.310 nan 0.000 0.472 147 K N 1.313 121.698 120.400 -0.024 0.000 2.103 147 K HA -0.004 4.315 4.320 -0.002 0.000 0.204 147 K C 2.409 179.050 176.600 0.068 0.000 1.052 147 K CA 1.372 57.667 56.287 0.012 0.000 0.945 147 K CB -0.650 31.656 32.500 -0.323 0.000 0.722 147 K HN 0.710 nan 8.250 nan 0.000 0.443 148 Q N 0.453 120.254 119.800 0.001 0.000 2.046 148 Q HA -0.081 4.258 4.340 -0.002 0.000 0.200 148 Q C 1.941 177.957 176.000 0.027 0.000 0.975 148 Q CA 1.545 57.344 55.803 -0.006 0.000 0.836 148 Q CB -0.070 28.665 28.738 -0.005 0.000 0.896 148 Q HN 0.235 nan 8.270 nan 0.000 0.428 149 A N 0.447 123.314 122.820 0.079 0.000 1.933 149 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 149 A C 2.228 179.830 177.584 0.030 0.000 1.175 149 A CA 1.534 53.631 52.037 0.101 0.000 0.628 149 A CB -1.217 17.938 19.000 0.258 0.000 0.814 149 A HN 0.614 nan 8.150 nan 0.000 0.444 150 G N -0.332 108.406 108.800 -0.104 0.000 2.421 150 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 150 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 150 G C 1.420 176.096 174.900 -0.374 0.000 1.171 150 G CA 0.978 45.787 45.100 -0.484 0.000 0.775 150 G HN 0.650 nan 8.290 nan 0.000 0.543 151 E N 0.111 120.291 120.200 -0.034 0.000 2.058 151 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 151 E C 2.843 179.439 176.600 -0.008 0.000 0.997 151 E CA 0.636 57.064 56.400 0.046 0.000 0.801 151 E CB -0.089 29.639 29.700 0.046 0.000 0.746 151 E HN 0.154 nan 8.360 nan 0.000 0.450 152 R N 0.106 120.579 120.500 -0.046 0.000 2.091 152 R HA -0.160 4.179 4.340 -0.002 0.000 0.238 152 R C 1.957 178.207 176.300 -0.083 0.000 1.136 152 R CA 1.291 57.329 56.100 -0.104 0.000 0.959 152 R CB -0.799 29.370 30.300 -0.218 0.000 0.856 152 R HN 0.391 nan 8.270 nan 0.000 0.437 153 W N 0.024 121.314 121.300 -0.017 0.000 2.418 153 W HA -0.141 4.518 4.660 -0.002 0.000 0.292 153 W C 2.531 179.133 176.519 0.139 0.000 1.213 153 W CA 0.277 57.673 57.345 0.085 0.000 1.283 153 W CB -0.432 28.980 29.460 -0.079 0.000 1.119 153 W HN 0.071 nan 8.180 nan 0.000 0.542 154 C N -0.620 118.762 119.300 0.138 0.000 2.429 154 C HA -0.203 4.256 4.460 -0.002 0.000 0.277 154 C C 2.529 177.658 174.990 0.232 0.000 1.262 154 C CA 1.438 60.511 59.018 0.092 0.000 1.733 154 C CB -1.176 26.549 27.740 -0.025 0.000 2.010 154 C HN 0.402 nan 8.230 nan 0.000 0.483 155 E N -0.800 119.515 120.200 0.193 0.000 2.077 155 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 155 E C 1.932 178.658 176.600 0.210 0.000 0.989 155 E CA 1.228 57.749 56.400 0.200 0.000 0.800 155 E CB -0.279 29.499 29.700 0.130 0.000 0.746 155 E HN 0.768 nan 8.360 nan 0.000 0.452 156 Y N -0.084 120.285 120.300 0.115 0.000 2.114 156 Y HA -0.296 4.253 4.550 -0.002 0.000 0.284 156 Y C 1.862 177.805 175.900 0.073 0.000 1.143 156 Y CA 2.114 60.243 58.100 0.049 0.000 1.135 156 Y CB -0.491 37.991 38.460 0.036 0.000 0.980 156 Y HN 0.127 nan 8.280 nan 0.000 0.499 157 Y N -1.174 119.319 120.300 0.321 0.000 2.256 157 Y HA -0.314 4.235 4.550 -0.002 0.000 0.288 157 Y C 2.695 178.650 175.900 0.092 0.000 1.155 157 Y CA 1.914 60.190 58.100 0.293 0.000 1.203 157 Y CB -0.520 38.161 38.460 0.368 0.000 0.980 157 Y HN 0.359 nan 8.280 nan 0.000 0.530 158 H N -0.080 119.066 119.070 0.126 0.000 2.299 158 H HA -0.119 4.437 4.556 -0.002 0.000 0.302 158 H C 1.962 177.192 175.328 -0.164 0.000 1.078 158 H CA 2.055 58.084 56.048 -0.032 0.000 1.323 158 H CB -0.251 29.446 29.762 -0.108 0.000 1.381 158 H HN 0.096 nan 8.280 nan 0.000 0.498 159 N N 0.156 118.708 118.700 -0.247 0.000 2.188 159 N HA -0.103 4.636 4.740 -0.002 0.000 0.184 159 N C 1.614 176.848 175.510 -0.461 0.000 1.018 159 N CA 1.280 54.126 53.050 -0.341 0.000 0.858 159 N CB 0.126 38.487 38.487 -0.210 0.000 0.989 159 N HN 0.403 nan 8.380 nan 0.000 0.426 160 I N -0.961 119.214 120.570 -0.657 0.000 2.810 160 I HA -0.046 4.123 4.170 -0.002 0.000 0.262 160 I C 0.845 176.545 176.117 -0.694 0.000 1.131 160 I CA 0.801 61.592 61.300 -0.849 0.000 1.453 160 I CB -0.803 36.306 38.000 -1.485 0.000 1.161 160 I HN 0.009 nan 8.210 nan 0.000 0.444 161 Y N 0.940 121.096 120.300 -0.240 0.000 2.467 161 Y HA 0.468 5.017 4.550 -0.002 0.000 0.250 161 Y C 1.798 177.626 175.900 -0.119 0.000 1.155 161 Y CA -0.203 57.811 58.100 -0.143 0.000 1.249 161 Y CB -0.347 38.058 38.460 -0.092 0.000 1.146 161 Y HN 0.302 nan 8.280 nan 0.000 0.524 162 G N 0.572 109.300 108.800 -0.120 0.000 2.168 162 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.257 162 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.257 162 G C 0.019 174.887 174.900 -0.053 0.000 0.997 162 G CA 0.273 45.259 45.100 -0.190 0.000 0.708 162 G HN 0.143 nan 8.290 nan 0.000 0.520 163 V N 0.937 120.896 119.914 0.075 0.000 2.585 163 V HA 0.241 4.360 4.120 -0.002 0.000 0.296 163 V C 0.740 176.961 176.094 0.211 0.000 1.035 163 V CA 0.152 62.551 62.300 0.165 0.000 1.084 163 V CB 1.573 33.556 31.823 0.267 0.000 0.953 163 V HN 0.369 nan 8.190 nan 0.000 0.483 164 D N 4.512 125.004 120.400 0.154 0.000 2.453 164 D HA 0.200 4.839 4.640 -0.002 0.000 0.223 164 D C -0.608 175.751 176.300 0.099 0.000 1.183 164 D CA 0.199 54.291 54.000 0.154 0.000 0.933 164 D CB 1.017 41.873 40.800 0.093 0.000 1.038 164 D HN 0.317 nan 8.370 nan 0.000 0.513 165 V N 5.145 125.128 119.914 0.116 0.000 2.487 165 V HA 0.559 4.678 4.120 -0.002 0.000 0.298 165 V C -0.826 175.291 176.094 0.038 0.000 1.028 165 V CA -0.720 61.609 62.300 0.048 0.000 0.860 165 V CB 1.319 33.165 31.823 0.038 0.000 0.991 165 V HN 0.379 nan 8.190 nan 0.000 0.427 166 R N 4.325 124.820 120.500 -0.009 0.000 2.637 166 R HA 0.800 5.139 4.340 -0.002 0.000 0.291 166 R C -0.899 175.332 176.300 -0.115 0.000 0.963 166 R CA -0.513 55.579 56.100 -0.014 0.000 0.901 166 R CB 2.116 32.406 30.300 -0.017 0.000 1.160 166 R HN 0.699 nan 8.270 nan 0.000 0.457 167 S N 2.360 118.006 115.700 -0.090 0.000 2.579 167 S HA 0.728 5.197 4.470 -0.002 0.000 0.272 167 S C -1.252 173.272 174.600 -0.127 0.000 1.141 167 S CA -0.834 57.204 58.200 -0.270 0.000 0.843 167 S CB 1.193 64.297 63.200 -0.160 0.000 1.122 167 S HN 0.594 nan 8.310 nan 0.000 0.468 168 I N 0.102 120.487 120.570 -0.308 0.000 2.686 168 I HA 0.627 4.796 4.170 -0.002 0.000 0.295 168 I C -0.798 175.064 176.117 -0.424 0.000 1.114 168 I CA -1.150 60.016 61.300 -0.222 0.000 1.038 168 I CB 2.186 40.083 38.000 -0.172 0.000 1.238 168 I HN 0.511 nan 8.210 nan 0.000 0.420 169 R N 4.349 124.700 120.500 -0.248 0.000 2.891 169 R HA 0.329 4.668 4.340 -0.002 0.000 0.248 169 R C -1.271 174.961 176.300 -0.114 0.000 1.439 169 R CA -0.562 55.392 56.100 -0.243 0.000 1.288 169 R CB -0.174 30.020 30.300 -0.177 0.000 1.212 169 R HN 0.443 nan 8.270 nan 0.000 0.605 170 Y N 3.158 123.393 120.300 -0.109 0.000 2.712 170 Y HA -0.022 4.527 4.550 -0.002 0.000 0.333 170 Y C -1.395 174.472 175.900 -0.054 0.000 1.225 170 Y CA -1.496 56.566 58.100 -0.063 0.000 1.499 170 Y CB -0.225 38.208 38.460 -0.045 0.000 1.288 170 Y HN 0.416 nan 8.280 nan 0.000 0.575 171 P HA 0.172 nan 4.420 nan 0.000 0.312 171 P C -0.079 177.269 177.300 0.078 0.000 1.308 171 P CA -0.572 62.574 63.100 0.076 0.000 0.743 171 P CB 0.633 32.378 31.700 0.076 0.000 1.364 172 G N 0.181 109.028 108.800 0.077 0.000 2.313 172 G HA2 0.334 4.293 3.960 -0.002 0.000 0.250 172 G HA3 0.334 4.293 3.960 -0.002 0.000 0.250 172 G C -0.080 174.856 174.900 0.060 0.000 1.281 172 G CA -0.281 44.877 45.100 0.096 0.000 0.917 172 G HN 0.271 nan 8.290 nan 0.000 0.501 173 L N 2.296 123.536 121.223 0.029 0.000 2.325 173 L HA 0.528 4.868 4.340 -0.002 0.000 0.279 173 L C 0.013 176.895 176.870 0.020 0.000 1.054 173 L CA -0.711 54.121 54.840 -0.013 0.000 0.804 173 L CB 1.702 43.675 42.059 -0.144 0.000 1.200 173 L HN 0.335 nan 8.230 nan 0.000 0.436 174 I N 2.072 122.678 120.570 0.061 0.000 2.436 174 I HA 0.424 4.593 4.170 -0.002 0.000 0.289 174 I C -0.156 175.992 176.117 0.053 0.000 1.010 174 I CA -0.020 61.345 61.300 0.107 0.000 1.098 174 I CB 2.008 40.133 38.000 0.208 0.000 1.266 174 I HN 0.688 nan 8.210 nan 0.000 0.434 175 S N 4.878 120.563 115.700 -0.024 0.000 2.638 175 S HA 0.493 4.962 4.470 -0.002 0.000 0.274 175 S C -0.268 174.277 174.600 -0.091 0.000 1.157 175 S CA -0.857 57.222 58.200 -0.200 0.000 0.826 175 S CB 1.631 64.593 63.200 -0.397 0.000 1.139 175 S HN 0.858 nan 8.310 nan 0.000 0.474 176 W N 0.344 121.559 121.300 -0.140 0.000 2.865 176 W HA 0.222 4.881 4.660 -0.001 0.000 0.300 176 W C 1.114 177.613 176.519 -0.033 0.000 1.096 176 W CA 0.406 57.692 57.345 -0.097 0.000 1.524 176 W CB -1.008 28.318 29.460 -0.225 0.000 0.991 176 W HN 0.769 nan 8.180 nan 0.000 0.571 177 S N 1.151 116.354 115.700 -0.828 0.000 2.446 177 S HA 0.113 4.582 4.470 -0.002 0.000 0.225 177 S C 0.642 175.098 174.600 -0.240 0.000 1.016 177 S CA 0.893 58.723 58.200 -0.615 0.000 0.943 177 S CB -0.432 62.099 63.200 -1.116 0.000 0.786 177 S HN 0.021 nan 8.310 nan 0.000 0.508 178 T N 2.875 117.293 114.554 -0.227 0.000 2.933 178 T HA 0.573 4.922 4.350 -0.002 0.000 0.305 178 T C -3.157 171.478 174.700 -0.108 0.000 1.092 178 T CA -1.251 60.766 62.100 -0.139 0.000 1.008 178 T CB 1.965 70.737 68.868 -0.159 0.000 1.102 178 T HN -0.045 nan 8.240 nan 0.000 0.469 179 P HA 0.236 nan 4.420 nan 0.000 0.269 179 P C -2.287 174.970 177.300 -0.072 0.000 1.209 179 P CA -1.022 62.009 63.100 -0.116 0.000 0.776 179 P CB -0.188 31.431 31.700 -0.136 0.000 0.876 180 P HA 0.050 nan 4.420 nan 0.000 0.272 180 P C 0.482 177.774 177.300 -0.013 0.000 1.240 180 P CA -0.008 63.083 63.100 -0.015 0.000 0.791 180 P CB 0.553 32.270 31.700 0.029 0.000 0.978 181 G N -0.979 107.817 108.800 -0.006 0.000 3.284 181 G HA2 0.380 4.339 3.960 -0.002 0.000 0.236 181 G HA3 0.380 4.339 3.960 -0.002 0.000 0.236 181 G C 0.777 175.676 174.900 -0.001 0.000 1.158 181 G CA 0.054 45.153 45.100 -0.003 0.000 0.774 181 G HN 0.935 nan 8.290 nan 0.000 0.545 182 G N -0.961 107.843 108.800 0.005 0.000 2.309 182 G HA2 0.190 4.149 3.960 -0.002 0.000 0.183 182 G HA3 0.190 4.149 3.960 -0.002 0.000 0.183 182 G C 0.507 175.401 174.900 -0.010 0.000 1.063 182 G CA -0.143 44.956 45.100 -0.002 0.000 0.768 182 G HN 0.846 nan 8.290 nan 0.000 0.490 183 G N -1.157 107.660 108.800 0.028 0.000 2.535 183 G HA2 0.572 4.531 3.960 -0.002 0.000 0.303 183 G HA3 0.572 4.531 3.960 -0.002 0.000 0.303 183 G C 0.968 175.949 174.900 0.134 0.000 1.237 183 G CA 0.621 45.756 45.100 0.059 0.000 0.986 183 G HN 0.434 nan 8.290 nan 0.000 0.494 184 T N -0.375 114.313 114.554 0.223 0.000 3.067 184 T HA -0.024 4.325 4.350 -0.002 0.000 0.261 184 T C 2.322 177.283 174.700 0.435 0.000 1.110 184 T CA 1.471 63.695 62.100 0.207 0.000 1.113 184 T CB -0.101 68.720 68.868 -0.079 0.000 0.917 184 T HN 0.658 nan 8.240 nan 0.000 0.499 185 T N -0.805 113.999 114.554 0.416 0.000 3.086 185 T HA 0.082 4.431 4.350 -0.002 0.000 0.250 185 T C 0.993 175.859 174.700 0.276 0.000 1.074 185 T CA -0.107 62.214 62.100 0.368 0.000 0.988 185 T CB -0.106 68.927 68.868 0.275 0.000 0.988 185 T HN 0.035 nan 8.240 nan 0.000 0.530 186 D N 1.740 122.372 120.400 0.388 0.000 2.311 186 D HA -0.118 4.521 4.640 -0.002 0.000 0.212 186 D C 1.490 177.973 176.300 0.305 0.000 0.972 186 D CA 0.997 55.189 54.000 0.320 0.000 0.887 186 D CB -0.487 40.507 40.800 0.323 0.000 0.915 186 D HN 0.800 nan 8.370 nan 0.000 0.497 187 Y N 0.182 120.614 120.300 0.220 0.000 2.333 187 Y HA -0.024 4.525 4.550 -0.002 0.000 0.290 187 Y C 2.060 178.000 175.900 0.066 0.000 1.144 187 Y CA 1.046 59.137 58.100 -0.014 0.000 1.228 187 Y CB -0.540 37.584 38.460 -0.560 0.000 0.985 187 Y HN -0.069 nan 8.280 nan 0.000 0.542 188 A N 0.229 122.514 122.820 -0.891 0.000 2.172 188 A HA 0.045 4.364 4.320 -0.002 0.000 0.216 188 A C 2.013 179.598 177.584 0.001 0.000 1.154 188 A CA 1.507 53.202 52.037 -0.569 0.000 0.701 188 A CB -0.824 17.985 19.000 -0.318 0.000 0.789 188 A HN 0.415 nan 8.150 nan 0.000 0.465 189 V N -0.678 119.273 119.914 0.062 0.000 2.627 189 V HA -0.057 4.062 4.120 -0.002 0.000 0.239 189 V C 1.912 178.169 176.094 0.271 0.000 1.077 189 V CA 1.274 63.718 62.300 0.240 0.000 1.103 189 V CB -0.531 31.406 31.823 0.189 0.000 0.802 189 V HN 0.366 nan 8.190 nan 0.000 0.482 190 D N 0.514 120.989 120.400 0.126 0.000 2.133 190 D HA -0.213 4.427 4.640 -0.002 0.000 0.195 190 D C 1.976 178.083 176.300 -0.322 0.000 0.997 190 D CA 1.609 55.625 54.000 0.027 0.000 0.840 190 D CB -0.270 40.585 40.800 0.092 0.000 0.947 190 D HN 0.408 nan 8.370 nan 0.000 0.452 191 I N -0.315 119.856 120.570 -0.665 0.000 2.315 191 I HA -0.323 3.846 4.170 -0.002 0.000 0.251 191 I C 1.782 177.554 176.117 -0.575 0.000 1.125 191 I CA 1.127 61.885 61.300 -0.904 0.000 1.392 191 I CB -0.003 37.685 38.000 -0.520 0.000 1.065 191 I HN -0.131 nan 8.210 nan 0.000 0.424 192 F N -0.174 119.595 119.950 -0.301 0.000 2.163 192 F HA -0.172 4.354 4.527 -0.002 0.000 0.297 192 F C 2.126 177.748 175.800 -0.297 0.000 1.094 192 F CA 1.557 59.362 58.000 -0.325 0.000 1.290 192 F CB -0.886 37.928 39.000 -0.310 0.000 1.017 192 F HN 0.019 nan 8.300 nan 0.000 0.483 193 Y N 0.356 120.670 120.300 0.024 0.000 2.181 193 Y HA -0.188 4.361 4.550 -0.002 0.000 0.288 193 Y C 2.266 178.161 175.900 -0.008 0.000 1.146 193 Y CA 1.162 59.271 58.100 0.016 0.000 1.164 193 Y CB -0.393 38.084 38.460 0.029 0.000 0.982 193 Y HN -0.167 nan 8.280 nan 0.000 0.515 194 K N -0.235 120.224 120.400 0.098 0.000 2.167 194 K HA 0.041 4.360 4.320 -0.002 0.000 0.203 194 K C 2.262 178.927 176.600 0.107 0.000 1.052 194 K CA 0.965 57.330 56.287 0.129 0.000 0.956 194 K CB -0.709 31.921 32.500 0.217 0.000 0.735 194 K HN 0.286 nan 8.250 nan 0.000 0.451 195 A N 1.493 124.264 122.820 -0.081 0.000 1.902 195 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 195 A C 2.256 179.784 177.584 -0.095 0.000 1.181 195 A CA 1.207 53.092 52.037 -0.254 0.000 0.623 195 A CB -0.509 17.895 19.000 -0.994 0.000 0.818 195 A HN 0.180 nan 8.150 nan 0.000 0.443 196 I N -0.744 119.770 120.570 -0.093 0.000 2.333 196 I HA -0.162 4.007 4.170 -0.002 0.000 0.246 196 I C 2.876 179.003 176.117 0.018 0.000 1.106 196 I CA 0.933 62.207 61.300 -0.043 0.000 1.411 196 I CB -0.255 37.702 38.000 -0.070 0.000 1.082 196 I HN 0.353 nan 8.210 nan 0.000 0.420 197 A N 0.391 123.243 122.820 0.052 0.000 1.874 197 A HA -0.117 4.202 4.320 -0.002 0.000 0.214 197 A C 1.774 179.409 177.584 0.084 0.000 1.189 197 A CA 1.508 53.592 52.037 0.077 0.000 0.615 197 A CB -0.224 18.842 19.000 0.110 0.000 0.830 197 A HN 0.330 nan 8.150 nan 0.000 0.443 198 D N -2.206 118.259 120.400 0.110 0.000 2.417 198 D HA 0.148 4.787 4.640 -0.002 0.000 0.207 198 D C 0.148 176.529 176.300 0.136 0.000 1.075 198 D CA 0.322 54.392 54.000 0.116 0.000 0.851 198 D CB 0.485 41.363 40.800 0.130 0.000 0.976 198 D HN 0.156 nan 8.370 nan 0.000 0.505 199 K N 0.400 120.906 120.400 0.177 0.000 3.341 199 K HA -0.189 4.130 4.320 -0.002 0.000 0.305 199 K C -0.552 176.259 176.600 0.352 0.000 1.270 199 K CA 0.919 57.358 56.287 0.252 0.000 0.897 199 K CB -1.339 31.251 32.500 0.150 0.000 1.264 199 K HN 0.516 nan 8.250 nan 0.000 0.468 200 K N -1.715 118.900 120.400 0.358 0.000 2.597 200 K HA 0.545 4.864 4.320 -0.002 0.000 0.282 200 K C -1.431 175.388 176.600 0.365 0.000 0.975 200 K CA -1.180 55.224 56.287 0.195 0.000 0.867 200 K CB 1.779 34.299 32.500 0.034 0.000 1.465 200 K HN 0.029 nan 8.250 nan 0.000 0.417 201 Y N 0.436 120.769 120.300 0.055 0.000 2.513 201 Y HA 0.299 4.848 4.550 -0.002 0.000 0.340 201 Y C -1.599 174.264 175.900 -0.063 0.000 1.055 201 Y CA -0.675 57.480 58.100 0.092 0.000 1.020 201 Y CB 2.625 41.247 38.460 0.270 0.000 1.301 201 Y HN 0.732 nan 8.280 nan 0.000 0.453 202 E N 5.261 125.087 120.200 -0.624 0.000 2.063 202 E HA 0.236 4.585 4.350 -0.002 0.000 0.265 202 E C -1.251 174.700 176.600 -1.082 0.000 0.919 202 E CA -0.609 55.405 56.400 -0.643 0.000 0.756 202 E CB 1.308 30.843 29.700 -0.274 0.000 1.120 202 E HN 0.564 nan 8.360 nan 0.000 0.414 203 C N 3.957 122.640 119.300 -1.029 0.000 2.593 203 C HA 0.171 4.630 4.460 -0.002 0.000 0.409 203 C C 1.225 176.045 174.990 -0.283 0.000 1.304 203 C CA -0.530 58.055 59.018 -0.721 0.000 2.007 203 C CB -0.898 26.601 27.740 -0.403 0.000 2.614 203 C HN 0.837 nan 8.230 nan 0.000 0.585 204 F N 4.398 124.282 119.950 -0.109 0.000 2.731 204 F HA 0.574 5.100 4.527 -0.002 0.000 0.304 204 F C -0.301 175.433 175.800 -0.109 0.000 1.133 204 F CA -0.540 57.408 58.000 -0.087 0.000 1.380 204 F CB -0.595 38.370 39.000 -0.057 0.000 1.079 204 F HN 0.231 nan 8.300 nan 0.000 0.550 205 L N 0.677 121.770 121.223 -0.216 0.000 2.388 205 L HA 0.480 4.819 4.340 -0.002 0.000 0.264 205 L C 0.042 176.820 176.870 -0.154 0.000 0.998 205 L CA -1.240 53.477 54.840 -0.206 0.000 0.817 205 L CB 2.152 43.951 42.059 -0.433 0.000 1.338 205 L HN 0.186 nan 8.230 nan 0.000 0.414 206 S N 0.033 115.644 115.700 -0.149 0.000 2.579 206 S HA 0.117 4.586 4.470 -0.002 0.000 0.275 206 S C 1.395 175.735 174.600 -0.434 0.000 1.345 206 S CA 0.103 58.166 58.200 -0.228 0.000 1.031 206 S CB 0.697 63.793 63.200 -0.174 0.000 0.892 206 S HN 0.790 nan 8.310 nan 0.000 0.529 207 S N 0.942 116.101 115.700 -0.901 0.000 2.392 207 S HA -0.195 4.274 4.470 -0.002 0.000 0.232 207 S C 0.912 175.283 174.600 -0.381 0.000 1.041 207 S CA 1.324 58.925 58.200 -0.999 0.000 1.026 207 S CB -0.624 61.854 63.200 -1.203 0.000 0.845 207 S HN 0.785 nan 8.310 nan 0.000 0.465 208 E N 1.377 121.422 120.200 -0.260 0.000 2.437 208 E HA 0.194 4.544 4.350 -0.002 0.000 0.195 208 E C -0.445 176.110 176.600 -0.076 0.000 1.029 208 E CA 0.002 56.329 56.400 -0.122 0.000 0.948 208 E CB 0.020 29.663 29.700 -0.096 0.000 1.082 208 E HN 0.447 nan 8.360 nan 0.000 0.456 209 T N 2.075 116.570 114.554 -0.098 0.000 2.978 209 T HA 0.054 4.403 4.350 -0.002 0.000 0.278 209 T C 0.396 175.098 174.700 0.005 0.000 0.945 209 T CA 0.084 62.150 62.100 -0.058 0.000 1.070 209 T CB 0.156 68.963 68.868 -0.102 0.000 0.948 209 T HN -0.005 nan 8.240 nan 0.000 0.617 210 K N 4.612 125.026 120.400 0.023 0.000 2.339 210 K HA 0.423 4.742 4.320 -0.002 0.000 0.286 210 K C -0.289 176.334 176.600 0.039 0.000 1.050 210 K CA 0.000 56.312 56.287 0.041 0.000 0.956 210 K CB 0.392 32.917 32.500 0.041 0.000 0.990 210 K HN 0.504 nan 8.250 nan 0.000 0.475 211 M N 4.563 124.158 119.600 -0.007 0.000 2.575 211 M HA 0.366 4.845 4.480 -0.002 0.000 0.284 211 M C -2.514 173.732 176.300 -0.090 0.000 1.253 211 M CA -2.307 53.002 55.300 0.016 0.000 0.861 211 M CB 2.461 35.119 32.600 0.097 0.000 1.733 211 M HN 0.367 nan 8.290 nan 0.000 0.462 212 P HA 0.356 nan 4.420 nan 0.000 0.287 212 P C -1.207 176.057 177.300 -0.060 0.000 1.281 212 P CA -0.033 63.048 63.100 -0.031 0.000 0.781 212 P CB 0.602 32.318 31.700 0.026 0.000 0.903 213 M N 2.975 122.514 119.600 -0.101 0.000 2.691 213 M HA 0.626 5.105 4.480 -0.002 0.000 0.293 213 M C -0.632 175.722 176.300 0.090 0.000 1.259 213 M CA -0.631 54.639 55.300 -0.049 0.000 0.827 213 M CB 2.520 34.982 32.600 -0.231 0.000 1.753 213 M HN 0.352 nan 8.290 nan 0.000 0.465 214 M N 0.743 120.430 119.600 0.146 0.000 2.365 214 M HA 0.381 4.860 4.480 -0.002 0.000 0.288 214 M C -2.115 174.324 176.300 0.231 0.000 1.152 214 M CA -0.565 54.859 55.300 0.206 0.000 0.948 214 M CB 2.923 35.637 32.600 0.190 0.000 1.729 214 M HN 0.745 nan 8.290 nan 0.000 0.487 215 Y N 3.438 123.789 120.300 0.084 0.000 2.346 215 Y HA 0.062 4.611 4.550 -0.002 0.000 0.330 215 Y C 1.112 176.957 175.900 -0.092 0.000 1.178 215 Y CA -0.636 57.427 58.100 -0.062 0.000 1.331 215 Y CB 1.334 39.656 38.460 -0.231 0.000 1.253 215 Y HN 0.950 nan 8.280 nan 0.000 0.529 216 M N 3.000 122.350 119.600 -0.415 0.000 2.144 216 M HA -0.247 4.232 4.480 -0.002 0.000 0.260 216 M C 1.168 177.229 176.300 -0.398 0.000 1.067 216 M CA 1.992 57.026 55.300 -0.443 0.000 1.095 216 M CB -0.495 31.781 32.600 -0.540 0.000 1.365 216 M HN 0.773 nan 8.290 nan 0.000 0.406 217 D N 0.276 120.325 120.400 -0.585 0.000 2.158 217 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 217 D C 1.668 178.000 176.300 0.053 0.000 0.995 217 D CA 1.538 55.392 54.000 -0.243 0.000 0.846 217 D CB -0.455 40.223 40.800 -0.204 0.000 0.941 217 D HN 0.448 nan 8.370 nan 0.000 0.456 218 D N -0.127 120.376 120.400 0.172 0.000 2.103 218 D HA -0.024 4.615 4.640 -0.002 0.000 0.199 218 D C 2.061 178.564 176.300 0.338 0.000 0.978 218 D CA 1.189 55.454 54.000 0.440 0.000 0.829 218 D CB -0.295 40.859 40.800 0.591 0.000 0.981 218 D HN 0.132 nan 8.370 nan 0.000 0.464 219 A N 1.270 124.164 122.820 0.123 0.000 1.908 219 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 219 A C 2.166 179.756 177.584 0.010 0.000 1.181 219 A CA 1.003 53.047 52.037 0.011 0.000 0.627 219 A CB -0.512 18.337 19.000 -0.250 0.000 0.818 219 A HN 0.141 nan 8.150 nan 0.000 0.445 220 I N 0.398 120.943 120.570 -0.042 0.000 2.252 220 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 220 I C 1.791 177.920 176.117 0.020 0.000 1.102 220 I CA 1.490 62.757 61.300 -0.055 0.000 1.385 220 I CB -1.588 36.353 38.000 -0.097 0.000 1.064 220 I HN 0.266 nan 8.210 nan 0.000 0.414 221 D N 1.196 121.671 120.400 0.125 0.000 2.117 221 D HA -0.119 4.520 4.640 -0.002 0.000 0.197 221 D C 2.292 178.743 176.300 0.251 0.000 0.987 221 D CA 1.579 55.706 54.000 0.213 0.000 0.829 221 D CB -0.056 40.944 40.800 0.333 0.000 0.961 221 D HN 0.291 nan 8.370 nan 0.000 0.460 222 A N 0.363 123.316 122.820 0.221 0.000 1.883 222 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 222 A C 2.388 179.917 177.584 -0.091 0.000 1.186 222 A CA 2.335 54.394 52.037 0.036 0.000 0.624 222 A CB -1.031 17.687 19.000 -0.471 0.000 0.822 222 A HN 0.230 nan 8.150 nan 0.000 0.444 223 T N 0.463 114.933 114.554 -0.141 0.000 2.684 223 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 223 T C 1.816 176.323 174.700 -0.323 0.000 1.036 223 T CA 1.696 63.536 62.100 -0.434 0.000 1.148 223 T CB -0.454 68.124 68.868 -0.482 0.000 0.863 223 T HN 0.429 nan 8.240 nan 0.000 0.436 224 I N 1.339 121.837 120.570 -0.119 0.000 2.252 224 I HA -0.160 4.009 4.170 -0.002 0.000 0.245 224 I C 2.407 178.524 176.117 -0.001 0.000 1.102 224 I CA 0.913 62.209 61.300 -0.006 0.000 1.385 224 I CB -0.400 37.622 38.000 0.037 0.000 1.064 224 I HN 0.167 nan 8.210 nan 0.000 0.414 225 N N 1.064 119.775 118.700 0.018 0.000 2.142 225 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 225 N C 1.919 177.337 175.510 -0.153 0.000 1.023 225 N CA 1.254 54.341 53.050 0.062 0.000 0.852 225 N CB -0.310 38.356 38.487 0.298 0.000 0.998 225 N HN 0.378 nan 8.380 nan 0.000 0.424 226 I N 0.270 120.505 120.570 -0.559 0.000 2.394 226 I HA -0.162 4.008 4.170 -0.002 0.000 0.251 226 I C 1.689 177.538 176.117 -0.447 0.000 1.136 226 I CA 0.902 61.609 61.300 -0.989 0.000 1.425 226 I CB 0.122 37.246 38.000 -1.460 0.000 1.079 226 I HN 0.021 nan 8.210 nan 0.000 0.425 227 M N 0.885 120.330 119.600 -0.259 0.000 2.288 227 M HA -0.129 4.350 4.480 -0.002 0.000 0.266 227 M C 2.093 178.364 176.300 -0.049 0.000 1.072 227 M CA 1.530 56.753 55.300 -0.128 0.000 1.132 227 M CB -0.772 31.777 32.600 -0.084 0.000 1.386 227 M HN 0.313 nan 8.290 nan 0.000 0.432 228 K N -0.054 120.344 120.400 -0.003 0.000 2.418 228 K HA 0.321 4.640 4.320 -0.002 0.000 0.195 228 K C 0.710 177.335 176.600 0.041 0.000 1.035 228 K CA 0.337 56.659 56.287 0.059 0.000 1.003 228 K CB -0.085 32.492 32.500 0.129 0.000 0.793 228 K HN 0.059 nan 8.250 nan 0.000 0.494 229 A N 3.485 126.306 122.820 0.002 0.000 2.425 229 A HA 0.230 4.549 4.320 -0.002 0.000 0.242 229 A C -2.083 175.522 177.584 0.035 0.000 1.077 229 A CA -1.359 50.697 52.037 0.032 0.000 0.781 229 A CB -0.294 18.717 19.000 0.019 0.000 1.020 229 A HN 0.251 nan 8.150 nan 0.000 0.494 230 P HA -0.006 nan 4.420 nan 0.000 0.268 230 P C 1.068 178.409 177.300 0.069 0.000 1.205 230 P CA -0.142 62.996 63.100 0.063 0.000 0.771 230 P CB 0.931 32.674 31.700 0.071 0.000 0.858 231 V N 2.904 122.861 119.914 0.071 0.000 2.380 231 V HA -0.244 3.875 4.120 -0.002 0.000 0.251 231 V C 2.306 178.475 176.094 0.125 0.000 1.063 231 V CA 2.505 64.862 62.300 0.094 0.000 1.055 231 V CB -1.017 30.865 31.823 0.097 0.000 0.657 231 V HN 0.716 nan 8.190 nan 0.000 0.455 232 E N -0.341 119.926 120.200 0.113 0.000 2.409 232 E HA -0.250 4.099 4.350 -0.002 0.000 0.198 232 E C 1.805 178.487 176.600 0.137 0.000 1.024 232 E CA 1.150 57.624 56.400 0.124 0.000 0.861 232 E CB -0.322 29.438 29.700 0.100 0.000 0.788 232 E HN 0.613 nan 8.360 nan 0.000 0.521 233 K N 0.253 120.735 120.400 0.137 0.000 2.379 233 K HA 0.150 4.469 4.320 -0.002 0.000 0.194 233 K C 0.339 177.065 176.600 0.209 0.000 1.031 233 K CA -0.067 56.320 56.287 0.167 0.000 1.037 233 K CB 0.473 33.076 32.500 0.171 0.000 0.824 233 K HN 0.091 nan 8.250 nan 0.000 0.516 234 I N 2.436 123.107 120.570 0.170 0.000 2.278 234 I HA 0.035 4.204 4.170 -0.002 0.000 0.296 234 I C 0.754 176.918 176.117 0.078 0.000 1.121 234 I CA 0.535 61.937 61.300 0.170 0.000 1.267 234 I CB 0.625 38.687 38.000 0.103 0.000 1.447 234 I HN 0.026 nan 8.210 nan 0.000 0.509 235 K N 4.882 125.352 120.400 0.117 0.000 2.352 235 K HA 0.329 4.648 4.320 -0.002 0.000 0.194 235 K C 0.434 176.807 176.600 -0.377 0.000 1.038 235 K CA 0.542 56.805 56.287 -0.040 0.000 1.023 235 K CB 0.724 33.294 32.500 0.116 0.000 0.840 235 K HN 0.410 nan 8.250 nan 0.000 0.519 236 I N 1.759 122.009 120.570 -0.533 0.000 2.378 236 I HA 0.129 4.298 4.170 -0.002 0.000 0.291 236 I C 0.415 176.071 176.117 -0.769 0.000 0.992 236 I CA -0.617 60.272 61.300 -0.684 0.000 1.154 236 I CB 1.254 38.656 38.000 -0.996 0.000 1.315 236 I HN 0.141 nan 8.210 nan 0.000 0.448 237 H N 3.779 122.740 119.070 -0.181 0.000 2.594 237 H HA 0.143 4.698 4.556 -0.002 0.000 0.279 237 H C 1.259 176.536 175.328 -0.084 0.000 1.042 237 H CA 0.154 56.094 56.048 -0.180 0.000 1.177 237 H CB 0.501 30.084 29.762 -0.298 0.000 1.524 237 H HN 0.655 nan 8.280 nan 0.000 0.537 238 S N -0.258 115.410 115.700 -0.053 0.000 2.500 238 S HA 0.181 4.650 4.470 -0.002 0.000 0.174 238 S C 0.827 175.398 174.600 -0.048 0.000 0.857 238 S CA -0.181 58.005 58.200 -0.024 0.000 0.905 238 S CB 0.768 63.938 63.200 -0.050 0.000 0.819 238 S HN 0.124 nan 8.310 nan 0.000 0.557 239 S N -0.927 114.688 115.700 -0.142 0.000 2.542 239 S HA 0.560 5.029 4.470 -0.002 0.000 0.276 239 S C -2.244 172.250 174.600 -0.176 0.000 1.148 239 S CA -0.725 57.399 58.200 -0.128 0.000 0.886 239 S CB 0.664 63.786 63.200 -0.131 0.000 1.109 239 S HN 0.387 nan 8.310 nan 0.000 0.458 240 Y N 2.706 122.960 120.300 -0.077 0.000 2.304 240 Y HA 0.381 4.930 4.550 -0.001 0.000 0.328 240 Y C 1.080 176.956 175.900 -0.041 0.000 1.123 240 Y CA -0.056 58.034 58.100 -0.016 0.000 1.218 240 Y CB 0.709 39.265 38.460 0.161 0.000 1.207 240 Y HN 0.615 nan 8.280 nan 0.000 0.495 241 N N 2.376 121.155 118.700 0.131 0.000 2.479 241 N HA 0.241 4.980 4.740 -0.002 0.000 0.257 241 N C -1.427 174.149 175.510 0.110 0.000 1.232 241 N CA -0.046 53.071 53.050 0.110 0.000 0.920 241 N CB 0.597 39.146 38.487 0.103 0.000 1.105 241 N HN 0.501 nan 8.380 nan 0.000 0.444 242 L N 1.162 122.427 121.223 0.070 0.000 2.470 242 L HA 0.752 5.091 4.340 -0.002 0.000 0.268 242 L C -1.276 175.667 176.870 0.121 0.000 0.964 242 L CA -0.410 54.437 54.840 0.012 0.000 0.839 242 L CB 1.533 43.521 42.059 -0.119 0.000 1.276 242 L HN 0.611 nan 8.230 nan 0.000 0.403 243 A N 3.092 126.072 122.820 0.267 0.000 2.527 243 A HA 1.008 5.328 4.320 -0.002 0.000 0.293 243 A C -0.424 177.307 177.584 0.244 0.000 1.117 243 A CA 0.262 52.428 52.037 0.216 0.000 0.723 243 A CB 1.849 20.927 19.000 0.129 0.000 1.313 243 A HN 1.233 nan 8.150 nan 0.000 0.411 244 A N 0.177 122.996 122.820 -0.002 0.000 1.655 244 A HA 0.627 4.946 4.320 -0.002 0.000 0.180 244 A C 0.212 177.596 177.584 -0.334 0.000 1.582 244 A CA 0.624 52.425 52.037 -0.394 0.000 1.292 244 A CB -0.024 18.995 19.000 0.032 0.000 1.144 244 A HN 0.730 nan 8.150 nan 0.000 0.609 245 M N -0.279 119.301 119.600 -0.033 0.000 2.727 245 M HA 0.708 5.187 4.480 -0.002 0.000 0.300 245 M C -1.167 175.158 176.300 0.042 0.000 1.246 245 M CA -0.610 54.736 55.300 0.077 0.000 0.835 245 M CB 2.344 35.106 32.600 0.270 0.000 1.755 245 M HN 0.113 nan 8.290 nan 0.000 0.473 246 S N 1.188 116.939 115.700 0.085 0.000 2.649 246 S HA 0.797 5.266 4.470 -0.002 0.000 0.274 246 S C -1.593 173.085 174.600 0.131 0.000 1.176 246 S CA -0.729 57.466 58.200 -0.008 0.000 0.988 246 S CB 1.241 64.454 63.200 0.023 0.000 1.071 246 S HN 0.608 nan 8.310 nan 0.000 0.478 247 F N -0.511 119.503 119.950 0.107 0.000 2.713 247 F HA 0.819 5.345 4.527 -0.001 0.000 0.311 247 F C -0.255 175.627 175.800 0.137 0.000 1.141 247 F CA -1.008 57.058 58.000 0.109 0.000 0.939 247 F CB 0.498 39.565 39.000 0.110 0.000 1.325 247 F HN 0.422 nan 8.300 nan 0.000 0.453 248 T N -2.311 112.511 114.554 0.447 0.000 2.936 248 T HA 0.552 4.901 4.350 -0.002 0.000 0.282 248 T C -2.487 172.479 174.700 0.443 0.000 1.003 248 T CA -2.183 60.102 62.100 0.308 0.000 1.005 248 T CB 1.969 70.919 68.868 0.137 0.000 1.097 248 T HN 0.398 nan 8.240 nan 0.000 0.532 249 P HA -0.038 nan 4.420 nan 0.000 0.217 249 P C 1.609 179.105 177.300 0.326 0.000 1.150 249 P CA 1.127 64.446 63.100 0.365 0.000 0.832 249 P CB -0.241 31.524 31.700 0.109 0.000 0.787 250 T N -0.286 114.386 114.554 0.196 0.000 2.720 250 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 250 T C 1.583 176.373 174.700 0.150 0.000 1.037 250 T CA 1.492 63.694 62.100 0.170 0.000 1.144 250 T CB -0.716 68.188 68.868 0.060 0.000 0.864 250 T HN 0.353 nan 8.240 nan 0.000 0.444 251 E N 0.408 120.696 120.200 0.147 0.000 2.072 251 E HA -0.011 4.338 4.350 -0.002 0.000 0.191 251 E C 2.220 178.820 176.600 -0.000 0.000 0.985 251 E CA 0.805 57.260 56.400 0.092 0.000 0.801 251 E CB -0.218 29.562 29.700 0.133 0.000 0.750 251 E HN 0.449 nan 8.360 nan 0.000 0.452 252 I N 0.647 121.190 120.570 -0.046 0.000 2.394 252 I HA -0.189 3.980 4.170 -0.002 0.000 0.251 252 I C 2.221 178.274 176.117 -0.105 0.000 1.136 252 I CA 0.841 61.989 61.300 -0.254 0.000 1.425 252 I CB 0.031 37.783 38.000 -0.413 0.000 1.079 252 I HN 0.029 nan 8.210 nan 0.000 0.425 253 A N 0.787 123.661 122.820 0.089 0.000 1.930 253 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 253 A C 1.958 179.654 177.584 0.186 0.000 1.175 253 A CA 1.747 53.924 52.037 0.233 0.000 0.627 253 A CB -0.687 18.519 19.000 0.343 0.000 0.815 253 A HN 0.497 nan 8.150 nan 0.000 0.443 254 N N -0.323 118.445 118.700 0.114 0.000 2.188 254 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 254 N C 1.681 177.227 175.510 0.061 0.000 1.018 254 N CA 1.494 54.597 53.050 0.088 0.000 0.858 254 N CB -0.278 38.249 38.487 0.066 0.000 0.989 254 N HN 0.618 nan 8.380 nan 0.000 0.426 255 E N 1.008 121.219 120.200 0.018 0.000 2.106 255 E HA 0.042 4.391 4.350 -0.002 0.000 0.192 255 E C 1.898 178.547 176.600 0.081 0.000 0.984 255 E CA 0.669 57.085 56.400 0.027 0.000 0.806 255 E CB -0.214 29.465 29.700 -0.035 0.000 0.750 255 E HN 0.326 nan 8.360 nan 0.000 0.458 256 I N 0.422 120.977 120.570 -0.025 0.000 2.286 256 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 256 I C 2.087 178.238 176.117 0.055 0.000 1.115 256 I CA 1.069 62.315 61.300 -0.091 0.000 1.392 256 I CB -0.204 37.518 38.000 -0.463 0.000 1.065 256 I HN 0.057 nan 8.210 nan 0.000 0.418 257 K N 0.922 121.398 120.400 0.127 0.000 2.280 257 K HA -0.164 4.155 4.320 -0.002 0.000 0.202 257 K C 1.900 178.552 176.600 0.086 0.000 1.047 257 K CA 1.030 57.411 56.287 0.155 0.000 0.942 257 K CB -0.050 32.543 32.500 0.156 0.000 0.739 257 K HN 0.335 nan 8.250 nan 0.000 0.457 258 K N -0.429 120.009 120.400 0.063 0.000 2.288 258 K HA -0.105 4.214 4.320 -0.002 0.000 0.201 258 K C 1.414 177.916 176.600 -0.165 0.000 1.048 258 K CA 1.114 57.367 56.287 -0.056 0.000 0.956 258 K CB 0.009 32.444 32.500 -0.108 0.000 0.746 258 K HN 0.295 nan 8.250 nan 0.000 0.461 259 H N -0.787 118.275 119.070 -0.014 0.000 2.557 259 H HA 0.254 4.809 4.556 -0.002 0.000 0.281 259 H C 0.137 175.455 175.328 -0.018 0.000 0.990 259 H CA 0.438 56.474 56.048 -0.022 0.000 1.278 259 H CB 0.710 30.452 29.762 -0.033 0.000 1.451 259 H HN -0.068 nan 8.280 nan 0.000 0.516 260 I N 1.400 122.035 120.570 0.109 0.000 2.623 260 I HA 0.178 4.347 4.170 -0.002 0.000 0.275 260 I C -2.107 174.080 176.117 0.117 0.000 1.108 260 I CA -1.626 59.724 61.300 0.083 0.000 1.120 260 I CB 2.443 40.468 38.000 0.041 0.000 1.249 260 I HN -0.084 nan 8.210 nan 0.000 0.500 261 P HA -0.215 nan 4.420 nan 0.000 0.218 261 P C 1.241 178.590 177.300 0.081 0.000 1.146 261 P CA 1.254 64.395 63.100 0.069 0.000 0.813 261 P CB 0.158 31.879 31.700 0.035 0.000 0.778 262 E N -1.010 119.244 120.200 0.092 0.000 2.489 262 E HA -0.069 4.280 4.350 -0.002 0.000 0.193 262 E C 0.404 177.072 176.600 0.113 0.000 1.057 262 E CA -0.314 56.133 56.400 0.078 0.000 0.866 262 E CB -0.832 28.906 29.700 0.062 0.000 0.916 262 E HN 0.192 nan 8.360 nan 0.000 0.500 263 F N 4.014 123.966 119.950 0.002 0.000 2.608 263 F HA 0.118 4.644 4.527 -0.002 0.000 0.380 263 F C 0.172 175.970 175.800 -0.004 0.000 1.083 263 F CA 0.170 58.169 58.000 -0.001 0.000 1.266 263 F CB 0.629 39.623 39.000 -0.011 0.000 1.076 263 F HN -0.082 nan 8.300 nan 0.000 0.574 264 T N 5.898 119.991 114.554 -0.767 0.000 2.907 264 T HA 0.694 5.043 4.350 -0.002 0.000 0.292 264 T C -0.867 173.242 174.700 -0.985 0.000 1.043 264 T CA -0.870 60.810 62.100 -0.700 0.000 1.003 264 T CB 1.805 70.484 68.868 -0.314 0.000 1.084 264 T HN 0.782 nan 8.240 nan 0.000 0.483 265 I N 2.101 122.261 120.570 -0.684 0.000 2.619 265 I HA 0.619 4.788 4.170 -0.002 0.000 0.292 265 I C -0.731 175.039 176.117 -0.579 0.000 1.100 265 I CA -0.544 60.390 61.300 -0.610 0.000 1.043 265 I CB 2.212 39.892 38.000 -0.533 0.000 1.239 265 I HN 1.117 nan 8.210 nan 0.000 0.420 266 T N 2.414 116.599 114.554 -0.616 0.000 2.924 266 T HA 0.591 4.940 4.350 -0.002 0.000 0.291 266 T C -1.223 173.030 174.700 -0.745 0.000 1.045 266 T CA -0.556 61.234 62.100 -0.516 0.000 1.015 266 T CB 1.489 70.198 68.868 -0.264 0.000 1.103 266 T HN 0.372 nan 8.240 nan 0.000 0.496 267 Y N 0.163 120.379 120.300 -0.140 0.000 2.328 267 Y HA 0.488 5.037 4.550 -0.002 0.000 0.333 267 Y C 0.370 176.202 175.900 -0.114 0.000 0.958 267 Y CA -0.892 57.118 58.100 -0.150 0.000 1.167 267 Y CB 1.731 40.113 38.460 -0.130 0.000 1.151 267 Y HN 0.714 nan 8.280 nan 0.000 0.470 268 E N 4.710 124.906 120.200 -0.006 0.000 3.374 268 E HA 0.271 4.620 4.350 -0.002 0.000 0.223 268 E C -2.736 173.882 176.600 0.030 0.000 1.210 268 E CA -2.096 54.306 56.400 0.003 0.000 0.987 268 E CB 0.877 30.562 29.700 -0.025 0.000 1.322 268 E HN 0.381 nan 8.360 nan 0.000 0.404 269 P HA -0.087 nan 4.420 nan 0.000 0.264 269 P C -0.638 176.684 177.300 0.037 0.000 1.183 269 P CA 0.416 63.539 63.100 0.037 0.000 0.763 269 P CB 0.644 32.347 31.700 0.005 0.000 0.807 270 D N 2.108 122.525 120.400 0.028 0.000 2.726 270 D HA 0.123 4.762 4.640 -0.002 0.000 0.241 270 D C 0.990 177.275 176.300 -0.025 0.000 1.150 270 D CA -0.643 53.365 54.000 0.014 0.000 1.089 270 D CB -0.473 40.332 40.800 0.008 0.000 1.260 270 D HN 0.282 nan 8.370 nan 0.000 0.637 271 F N 0.069 120.005 119.950 -0.023 0.000 2.236 271 F HA 0.004 4.530 4.527 -0.002 0.000 0.302 271 F C 1.879 177.651 175.800 -0.047 0.000 1.073 271 F CA 0.948 58.928 58.000 -0.035 0.000 1.336 271 F CB -0.453 38.521 39.000 -0.042 0.000 1.040 271 F HN 0.045 nan 8.300 nan 0.000 0.507 272 R N 0.191 120.144 120.500 -0.912 0.000 2.237 272 R HA -0.156 4.183 4.340 -0.002 0.000 0.219 272 R C 2.134 178.288 176.300 -0.243 0.000 1.080 272 R CA 1.153 56.855 56.100 -0.663 0.000 0.995 272 R CB -0.450 29.418 30.300 -0.721 0.000 0.875 272 R HN 0.400 nan 8.270 nan 0.000 0.462 273 Q N 1.444 121.162 119.800 -0.137 0.000 2.119 273 Q HA -0.124 4.215 4.340 -0.002 0.000 0.201 273 Q C 1.342 177.280 176.000 -0.103 0.000 0.972 273 Q CA 1.646 57.398 55.803 -0.086 0.000 0.847 273 Q CB 0.173 28.883 28.738 -0.045 0.000 0.903 273 Q HN 0.166 nan 8.270 nan 0.000 0.433 274 K N -0.332 120.024 120.400 -0.073 0.000 2.148 274 K HA -0.054 4.265 4.320 -0.002 0.000 0.204 274 K C 1.958 178.487 176.600 -0.119 0.000 1.050 274 K CA 1.258 57.514 56.287 -0.051 0.000 0.942 274 K CB -0.054 32.456 32.500 0.018 0.000 0.724 274 K HN 0.296 nan 8.250 nan 0.000 0.446 275 I N 0.891 121.340 120.570 -0.202 0.000 2.193 275 I HA -0.221 3.948 4.170 -0.002 0.000 0.240 275 I C 2.550 178.207 176.117 -0.767 0.000 1.084 275 I CA 0.943 61.999 61.300 -0.408 0.000 1.365 275 I CB -0.459 37.284 38.000 -0.428 0.000 1.064 275 I HN 0.099 nan 8.210 nan 0.000 0.410 276 A N 0.695 123.144 122.820 -0.619 0.000 1.908 276 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 276 A C 1.882 179.334 177.584 -0.221 0.000 1.181 276 A CA 2.167 53.919 52.037 -0.476 0.000 0.627 276 A CB -0.672 18.207 19.000 -0.203 0.000 0.818 276 A HN 0.383 nan 8.150 nan 0.000 0.445 277 D N -0.141 120.167 120.400 -0.152 0.000 2.309 277 D HA -0.089 4.550 4.640 -0.002 0.000 0.212 277 D C 2.054 178.354 176.300 -0.001 0.000 0.968 277 D CA 1.452 55.422 54.000 -0.050 0.000 0.882 277 D CB -0.179 40.597 40.800 -0.039 0.000 0.918 277 D HN 0.618 nan 8.370 nan 0.000 0.503 278 S N -1.145 114.531 115.700 -0.040 0.000 2.575 278 S HA 0.010 4.479 4.470 -0.002 0.000 0.215 278 S C 0.346 175.153 174.600 0.344 0.000 0.966 278 S CA -0.527 57.736 58.200 0.104 0.000 0.911 278 S CB 0.048 63.307 63.200 0.097 0.000 0.780 278 S HN 0.039 nan 8.310 nan 0.000 0.514 279 W N 2.019 123.385 121.300 0.110 0.000 2.576 279 W HA 0.620 5.279 4.660 -0.002 0.000 0.360 279 W C -2.796 173.768 176.519 0.074 0.000 1.109 279 W CA -3.085 54.339 57.345 0.132 0.000 1.237 279 W CB -0.535 29.015 29.460 0.150 0.000 1.369 279 W HN -0.047 nan 8.180 nan 0.000 0.609 280 P HA 0.177 nan 4.420 nan 0.000 0.273 280 P C 0.101 177.464 177.300 0.105 0.000 1.250 280 P CA 0.326 63.474 63.100 0.081 0.000 0.793 280 P CB 0.769 32.403 31.700 -0.109 0.000 1.011 281 A N 0.097 122.944 122.820 0.045 0.000 1.973 281 A HA 0.227 4.546 4.320 -0.002 0.000 0.210 281 A C 0.636 178.232 177.584 0.020 0.000 1.200 281 A CA 1.155 53.218 52.037 0.044 0.000 0.707 281 A CB -0.490 18.529 19.000 0.032 0.000 0.862 281 A HN 0.579 nan 8.150 nan 0.000 0.461 282 S N -1.029 114.669 115.700 -0.003 0.000 2.564 282 S HA 0.752 5.221 4.470 -0.002 0.000 0.274 282 S C -1.138 173.439 174.600 -0.038 0.000 1.124 282 S CA -0.719 57.476 58.200 -0.008 0.000 0.869 282 S CB 1.504 64.706 63.200 0.004 0.000 1.105 282 S HN 0.094 nan 8.310 nan 0.000 0.472 283 I N 1.949 122.508 120.570 -0.019 0.000 2.569 283 I HA 0.453 4.622 4.170 -0.002 0.000 0.296 283 I C -0.804 175.317 176.117 0.006 0.000 1.028 283 I CA -0.370 60.913 61.300 -0.029 0.000 1.082 283 I CB 1.848 39.858 38.000 0.017 0.000 1.264 283 I HN 0.852 nan 8.210 nan 0.000 0.429 284 D N 4.959 125.355 120.400 -0.006 0.000 2.396 284 D HA 0.165 4.804 4.640 -0.002 0.000 0.225 284 D C -0.041 176.290 176.300 0.052 0.000 1.121 284 D CA -0.199 53.816 54.000 0.023 0.000 0.853 284 D CB 0.769 41.575 40.800 0.009 0.000 1.043 284 D HN 0.452 nan 8.370 nan 0.000 0.500 285 D N 1.589 122.042 120.400 0.088 0.000 2.738 285 D HA 0.060 4.699 4.640 -0.002 0.000 0.246 285 D C 0.724 177.087 176.300 0.105 0.000 1.270 285 D CA -0.363 53.709 54.000 0.120 0.000 0.833 285 D CB 0.220 41.135 40.800 0.190 0.000 1.040 285 D HN 0.078 nan 8.370 nan 0.000 0.487 286 S N 0.508 116.252 115.700 0.073 0.000 2.383 286 S HA -0.225 4.244 4.470 -0.002 0.000 0.229 286 S C 1.702 176.332 174.600 0.050 0.000 1.030 286 S CA 1.236 59.467 58.200 0.051 0.000 1.002 286 S CB -0.033 63.196 63.200 0.047 0.000 0.829 286 S HN 0.274 nan 8.310 nan 0.000 0.467 287 Q N 1.111 120.968 119.800 0.095 0.000 2.124 287 Q HA 0.075 4.414 4.340 -0.002 0.000 0.202 287 Q C 2.348 178.430 176.000 0.136 0.000 0.977 287 Q CA 1.468 57.367 55.803 0.160 0.000 0.850 287 Q CB -0.559 28.301 28.738 0.203 0.000 0.901 287 Q HN 0.579 nan 8.270 nan 0.000 0.429 288 A N 0.719 123.560 122.820 0.035 0.000 1.873 288 A HA -0.194 4.125 4.320 -0.002 0.000 0.215 288 A C 1.959 179.073 177.584 -0.783 0.000 1.186 288 A CA 1.434 53.131 52.037 -0.566 0.000 0.616 288 A CB -0.349 18.394 19.000 -0.428 0.000 0.823 288 A HN 0.249 nan 8.150 nan 0.000 0.442 289 R N -0.582 119.739 120.500 -0.298 0.000 2.092 289 R HA -0.121 4.219 4.340 -0.002 0.000 0.231 289 R C 2.282 178.470 176.300 -0.187 0.000 1.119 289 R CA 1.438 57.399 56.100 -0.232 0.000 0.970 289 R CB -0.269 29.964 30.300 -0.111 0.000 0.864 289 R HN 0.813 nan 8.270 nan 0.000 0.440 290 E N 0.879 121.012 120.200 -0.111 0.000 2.051 290 E HA -0.157 4.192 4.350 -0.002 0.000 0.189 290 E C 1.007 177.600 176.600 -0.011 0.000 0.979 290 E CA 1.215 57.594 56.400 -0.036 0.000 0.803 290 E CB 0.183 29.894 29.700 0.018 0.000 0.761 290 E HN 0.182 nan 8.360 nan 0.000 0.451 291 D N 0.218 120.613 120.400 -0.008 0.000 2.103 291 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 291 D C 1.149 177.551 176.300 0.171 0.000 0.978 291 D CA 1.228 55.299 54.000 0.119 0.000 0.829 291 D CB -0.249 40.732 40.800 0.302 0.000 0.981 291 D HN 0.537 nan 8.370 nan 0.000 0.464 292 W N -0.059 121.224 121.300 -0.028 0.000 2.407 292 W HA 0.358 5.017 4.660 -0.002 0.000 0.370 292 W C -0.943 175.601 176.519 0.041 0.000 0.928 292 W CA -0.438 56.898 57.345 -0.014 0.000 2.005 292 W CB -0.426 28.987 29.460 -0.078 0.000 1.171 292 W HN -0.193 nan 8.180 nan 0.000 0.572 293 D N 0.688 121.054 120.400 -0.056 0.000 2.800 293 D HA -0.223 4.416 4.640 -0.002 0.000 0.232 293 D C 0.284 176.534 176.300 -0.082 0.000 1.137 293 D CA 1.176 55.144 54.000 -0.054 0.000 0.718 293 D CB -1.582 39.246 40.800 0.046 0.000 1.084 293 D HN 0.622 nan 8.370 nan 0.000 0.432 294 W N 1.628 122.574 121.300 -0.591 0.000 2.210 294 W HA 0.223 4.883 4.660 -0.001 0.000 0.330 294 W C -0.077 176.309 176.519 -0.222 0.000 1.334 294 W CA 0.061 57.083 57.345 -0.538 0.000 1.227 294 W CB 0.521 29.372 29.460 -1.016 0.000 1.178 294 W HN -0.057 nan 8.180 nan 0.000 0.560 295 K N 3.823 123.497 120.400 -1.210 0.000 2.589 295 K HA 0.227 4.546 4.320 -0.002 0.000 0.253 295 K C -0.924 174.813 176.600 -1.439 0.000 0.974 295 K CA -0.730 54.853 56.287 -1.174 0.000 0.835 295 K CB 0.420 32.590 32.500 -0.551 0.000 1.272 295 K HN 0.611 nan 8.250 nan 0.000 0.444 296 H N -0.966 117.415 119.070 -1.147 0.000 2.505 296 H HA 0.527 5.082 4.556 -0.002 0.000 0.355 296 H C 0.516 175.710 175.328 -0.222 0.000 1.179 296 H CA -0.119 55.615 56.048 -0.524 0.000 1.343 296 H CB 1.598 31.324 29.762 -0.060 0.000 1.501 296 H HN 0.811 nan 8.280 nan 0.000 0.569 297 T N -1.212 113.344 114.554 0.003 0.000 2.999 297 T HA 0.195 4.544 4.350 -0.002 0.000 0.247 297 T C 0.012 174.638 174.700 -0.123 0.000 1.012 297 T CA -0.299 61.711 62.100 -0.150 0.000 1.048 297 T CB -0.065 68.691 68.868 -0.186 0.000 1.020 297 T HN 0.330 nan 8.240 nan 0.000 0.478 298 F N 3.672 123.759 119.950 0.228 0.000 2.404 298 F HA 0.592 5.118 4.527 -0.002 0.000 0.339 298 F C 0.309 176.257 175.800 0.246 0.000 1.105 298 F CA -1.330 56.800 58.000 0.217 0.000 1.087 298 F CB 1.113 40.269 39.000 0.261 0.000 1.143 298 F HN 0.221 nan 8.300 nan 0.000 0.491 299 D N 1.663 122.251 120.400 0.313 0.000 2.592 299 D HA 0.209 4.848 4.640 -0.002 0.000 0.259 299 D C 0.958 177.366 176.300 0.180 0.000 1.144 299 D CA -0.666 53.482 54.000 0.246 0.000 1.080 299 D CB 0.372 41.280 40.800 0.179 0.000 1.225 299 D HN 0.359 nan 8.370 nan 0.000 0.619 300 L N 0.048 121.349 121.223 0.131 0.000 2.013 300 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 300 L C 2.103 178.971 176.870 -0.003 0.000 1.073 300 L CA 2.347 57.195 54.840 0.013 0.000 0.753 300 L CB -0.944 41.080 42.059 -0.059 0.000 0.890 300 L HN 0.753 nan 8.230 nan 0.000 0.432 301 E N -0.892 119.331 120.200 0.038 0.000 2.051 301 E HA -0.228 4.121 4.350 -0.002 0.000 0.192 301 E C 2.099 178.736 176.600 0.063 0.000 0.991 301 E CA 1.664 58.096 56.400 0.053 0.000 0.799 301 E CB -0.190 29.544 29.700 0.055 0.000 0.748 301 E HN 0.721 nan 8.360 nan 0.000 0.449 302 S N 0.462 116.213 115.700 0.086 0.000 2.402 302 S HA -0.182 4.287 4.470 -0.002 0.000 0.229 302 S C 2.139 176.837 174.600 0.164 0.000 1.021 302 S CA 1.165 59.444 58.200 0.133 0.000 0.974 302 S CB -0.336 62.928 63.200 0.107 0.000 0.800 302 S HN 0.399 nan 8.310 nan 0.000 0.484 303 M N 1.729 121.350 119.600 0.035 0.000 2.156 303 M HA -0.084 4.395 4.480 -0.002 0.000 0.264 303 M C 1.991 178.007 176.300 -0.473 0.000 1.067 303 M CA 1.718 56.733 55.300 -0.475 0.000 1.131 303 M CB -0.787 31.489 32.600 -0.541 0.000 1.368 303 M HN 0.316 nan 8.290 nan 0.000 0.416 304 T N 1.053 115.489 114.554 -0.197 0.000 2.720 304 T HA -0.203 4.146 4.350 -0.002 0.000 0.268 304 T C 1.714 176.248 174.700 -0.277 0.000 1.037 304 T CA 1.870 63.912 62.100 -0.096 0.000 1.144 304 T CB -0.293 68.575 68.868 -0.000 0.000 0.864 304 T HN 0.453 nan 8.240 nan 0.000 0.444 305 K N 0.915 121.191 120.400 -0.206 0.000 2.002 305 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 305 K C 2.243 178.739 176.600 -0.173 0.000 1.048 305 K CA 1.745 57.926 56.287 -0.176 0.000 0.930 305 K CB -0.284 32.241 32.500 0.041 0.000 0.714 305 K HN 0.261 nan 8.250 nan 0.000 0.438 306 D N -0.107 120.222 120.400 -0.118 0.000 2.144 306 D HA -0.165 4.474 4.640 -0.002 0.000 0.199 306 D C 1.942 178.177 176.300 -0.109 0.000 0.984 306 D CA 0.973 54.946 54.000 -0.044 0.000 0.834 306 D CB 0.197 41.082 40.800 0.140 0.000 0.955 306 D HN 0.240 nan 8.370 nan 0.000 0.465 307 M N 0.481 119.881 119.600 -0.334 0.000 2.077 307 M HA -0.107 4.372 4.480 -0.002 0.000 0.261 307 M C 2.521 178.594 176.300 -0.378 0.000 1.070 307 M CA 0.831 55.849 55.300 -0.470 0.000 1.125 307 M CB -0.888 30.944 32.600 -1.280 0.000 1.339 307 M HN 0.104 nan 8.290 nan 0.000 0.409 308 I N -0.155 120.214 120.570 -0.335 0.000 2.286 308 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 308 I C 2.191 178.182 176.117 -0.210 0.000 1.115 308 I CA 1.175 62.339 61.300 -0.226 0.000 1.392 308 I CB -0.385 37.466 38.000 -0.248 0.000 1.065 308 I HN 0.393 nan 8.210 nan 0.000 0.418 309 E N -0.154 119.904 120.200 -0.237 0.000 2.072 309 E HA -0.213 4.136 4.350 -0.002 0.000 0.191 309 E C 2.127 178.501 176.600 -0.377 0.000 0.985 309 E CA 0.962 57.198 56.400 -0.274 0.000 0.801 309 E CB -0.133 29.387 29.700 -0.301 0.000 0.750 309 E HN 0.584 nan 8.360 nan 0.000 0.452 310 H N 0.015 118.830 119.070 -0.425 0.000 2.423 310 H HA 0.006 4.561 4.556 -0.002 0.000 0.297 310 H C 1.935 177.044 175.328 -0.365 0.000 1.075 310 H CA 0.912 56.603 56.048 -0.595 0.000 1.342 310 H CB 0.271 29.345 29.762 -1.146 0.000 1.395 310 H HN 0.138 nan 8.280 nan 0.000 0.530 311 L N 0.625 121.740 121.223 -0.179 0.000 2.607 311 L HA 0.087 4.426 4.340 -0.002 0.000 0.228 311 L C 0.566 177.361 176.870 -0.125 0.000 1.123 311 L CA -0.082 54.662 54.840 -0.160 0.000 0.890 311 L CB 0.302 42.193 42.059 -0.280 0.000 1.103 311 L HN 0.118 nan 8.230 nan 0.000 0.468 312 S N 0.000 115.624 115.700 -0.126 0.000 2.498 312 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 312 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 312 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 312 S HN 0.000 nan 8.310 nan 0.000 0.517