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 3h2x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQREILQKF LDEAQSKKIT KEEFANEFLK LKRQSTKYKA DKTYPTTVAE DATA SEQUENCE KPKNIKKNRY KDILPYDYSR VELSLITSDE DSSYINANFI KGVYGPKAYI DATA SEQUENCE ATQGPLSTTL LDFWRMIWEY SVLIIVMAcM EYEMGKKKCE RYWAEPGEMQ DATA SEQUENCE LEFGPFSVSC EAEKRKSDYI IRTLKVKFNS ETRTIYQFHY KNWPDHDVPS DATA SEQUENCE SIDPILELIW DVRCYQEDDS VPICIHcSAG CGRTGVICAI DYTWMLLKDG DATA SEQUENCE IIPENFSVFS LIREMRTQRP SLVQTQEQYE LVYNAVLELF KRQMDVIRDK DATA SEQUENCE HS 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 D N 0.039 120.439 120.400 -0.000 0.000 2.395 2 D HA 0.177 4.759 4.640 -0.095 0.000 0.213 2 D C 1.205 177.505 176.300 0.000 0.000 1.110 2 D CA 0.353 54.358 54.000 0.008 0.000 0.835 2 D CB 0.446 41.255 40.800 0.015 0.000 0.965 2 D HN 0.327 nan 8.370 nan 0.000 0.505 3 Q N 0.327 120.114 119.800 -0.021 0.000 2.061 3 Q HA -0.170 4.113 4.340 -0.095 0.000 0.204 3 Q C 2.032 178.010 176.000 -0.037 0.000 0.984 3 Q CA 0.955 56.726 55.803 -0.053 0.000 0.846 3 Q CB -0.330 28.358 28.738 -0.084 0.000 0.902 3 Q HN 0.398 nan 8.270 nan 0.000 0.421 4 R N 0.890 121.382 120.500 -0.014 0.000 2.096 4 R HA -0.210 4.073 4.340 -0.095 0.000 0.240 4 R C 2.067 178.381 176.300 0.025 0.000 1.139 4 R CA 1.911 58.014 56.100 0.005 0.000 0.952 4 R CB -0.138 30.176 30.300 0.024 0.000 0.854 4 R HN 0.365 nan 8.270 nan 0.000 0.436 5 E N 0.232 120.450 120.200 0.030 0.000 2.051 5 E HA -0.183 4.109 4.350 -0.095 0.000 0.192 5 E C 2.104 178.746 176.600 0.069 0.000 0.991 5 E CA 1.520 57.948 56.400 0.046 0.000 0.799 5 E CB -0.111 29.614 29.700 0.041 0.000 0.748 5 E HN 0.440 nan 8.360 nan 0.000 0.449 6 I N 0.987 121.594 120.570 0.062 0.000 2.179 6 I HA -0.302 3.811 4.170 -0.095 0.000 0.242 6 I C 2.457 178.673 176.117 0.165 0.000 1.088 6 I CA 0.952 62.312 61.300 0.101 0.000 1.357 6 I CB -0.279 37.757 38.000 0.059 0.000 1.051 6 I HN 0.234 nan 8.210 nan 0.000 0.409 7 L N -0.065 121.215 121.223 0.095 0.000 2.017 7 L HA -0.248 4.035 4.340 -0.095 0.000 0.208 7 L C 2.692 179.726 176.870 0.272 0.000 1.073 7 L CA 1.290 56.233 54.840 0.172 0.000 0.745 7 L CB -0.697 41.336 42.059 -0.043 0.000 0.894 7 L HN 0.270 nan 8.230 nan 0.000 0.432 8 Q N 0.946 120.839 119.800 0.155 0.000 2.061 8 Q HA -0.261 4.022 4.340 -0.095 0.000 0.204 8 Q C 2.154 178.242 176.000 0.146 0.000 0.984 8 Q CA 1.927 57.808 55.803 0.131 0.000 0.846 8 Q CB -0.196 28.588 28.738 0.077 0.000 0.902 8 Q HN 0.292 nan 8.270 nan 0.000 0.421 9 K N -1.192 119.302 120.400 0.157 0.000 2.097 9 K HA -0.174 4.088 4.320 -0.095 0.000 0.206 9 K C 1.941 178.643 176.600 0.169 0.000 1.049 9 K CA 1.348 57.718 56.287 0.140 0.000 0.933 9 K CB -0.373 32.211 32.500 0.141 0.000 0.717 9 K HN 0.300 nan 8.250 nan 0.000 0.442 10 F N 1.461 121.483 119.950 0.120 0.000 2.186 10 F HA -0.083 4.386 4.527 -0.097 0.000 0.299 10 F C 1.698 177.517 175.800 0.033 0.000 1.090 10 F CA 1.123 59.176 58.000 0.089 0.000 1.307 10 F CB 0.020 39.117 39.000 0.162 0.000 1.019 10 F HN -0.042 nan 8.300 nan 0.000 0.489 11 L N -0.351 121.006 121.223 0.223 0.000 2.093 11 L HA -0.192 4.090 4.340 -0.095 0.000 0.208 11 L C 2.030 178.900 176.870 0.000 0.000 1.085 11 L CA 1.229 56.131 54.840 0.102 0.000 0.755 11 L CB -0.724 41.428 42.059 0.156 0.000 0.904 11 L HN 0.074 nan 8.230 nan 0.000 0.435 12 D N -0.359 120.050 120.400 0.015 0.000 2.144 12 D HA -0.167 4.415 4.640 -0.095 0.000 0.200 12 D C 2.101 178.370 176.300 -0.053 0.000 0.978 12 D CA 0.777 54.771 54.000 -0.009 0.000 0.833 12 D CB -0.003 40.803 40.800 0.010 0.000 0.961 12 D HN 0.212 nan 8.370 nan 0.000 0.470 13 E N 0.660 120.804 120.200 -0.093 0.000 2.153 13 E HA -0.105 4.188 4.350 -0.095 0.000 0.194 13 E C 1.812 178.306 176.600 -0.176 0.000 0.988 13 E CA 0.563 56.878 56.400 -0.142 0.000 0.811 13 E CB 0.118 29.698 29.700 -0.199 0.000 0.746 13 E HN 0.198 nan 8.360 nan 0.000 0.466 14 A N -0.022 122.673 122.820 -0.210 0.000 1.984 14 A HA -0.040 4.222 4.320 -0.095 0.000 0.214 14 A C 1.898 179.440 177.584 -0.070 0.000 1.173 14 A CA 0.497 52.444 52.037 -0.150 0.000 0.673 14 A CB -0.016 18.871 19.000 -0.187 0.000 0.830 14 A HN 0.033 nan 8.150 nan 0.000 0.453 15 Q N -0.316 119.450 119.800 -0.056 0.000 2.329 15 Q HA 0.185 4.467 4.340 -0.095 0.000 0.208 15 Q C 0.570 176.549 176.000 -0.034 0.000 0.934 15 Q CA 0.579 56.364 55.803 -0.031 0.000 0.951 15 Q CB 0.097 28.824 28.738 -0.017 0.000 1.017 15 Q HN 0.421 nan 8.270 nan 0.000 0.490 16 S N -1.339 114.332 115.700 -0.049 0.000 2.828 16 S HA 0.492 4.905 4.470 -0.095 0.000 0.240 16 S C -0.977 173.585 174.600 -0.062 0.000 0.912 16 S CA -0.038 58.134 58.200 -0.047 0.000 1.100 16 S CB -0.259 62.917 63.200 -0.041 0.000 1.271 16 S HN 0.104 nan 8.310 nan 0.000 0.476 17 K N 1.228 121.586 120.400 -0.070 0.000 2.541 17 K HA 0.555 4.818 4.320 -0.095 0.000 0.250 17 K C 0.524 177.067 176.600 -0.095 0.000 0.950 17 K CA -0.705 55.526 56.287 -0.093 0.000 0.805 17 K CB 0.473 32.902 32.500 -0.119 0.000 1.166 17 K HN 0.288 nan 8.250 nan 0.000 0.430 18 K N 0.761 121.104 120.400 -0.095 0.000 2.077 18 K HA -0.137 4.125 4.320 -0.095 0.000 0.213 18 K C 0.219 176.751 176.600 -0.114 0.000 1.051 18 K CA 1.842 58.075 56.287 -0.089 0.000 0.929 18 K CB -0.800 31.647 32.500 -0.088 0.000 0.715 18 K HN 0.818 nan 8.250 nan 0.000 0.451 19 I N 2.427 122.886 120.570 -0.185 0.000 4.891 19 I HA -0.260 3.852 4.170 -0.095 0.000 0.126 19 I C -0.005 175.983 176.117 -0.214 0.000 1.208 19 I CA 0.347 61.467 61.300 -0.300 0.000 2.657 19 I CB -1.787 36.045 38.000 -0.281 0.000 1.997 19 I HN 0.315 nan 8.210 nan 0.000 0.324 20 T N 1.232 115.671 114.554 -0.191 0.000 2.902 20 T HA 0.245 4.538 4.350 -0.095 0.000 0.280 20 T C 0.981 175.670 174.700 -0.018 0.000 0.992 20 T CA -0.990 61.064 62.100 -0.077 0.000 1.015 20 T CB 2.512 71.346 68.868 -0.056 0.000 1.044 20 T HN 0.486 nan 8.240 nan 0.000 0.520 21 K N -0.110 120.340 120.400 0.083 0.000 2.362 21 K HA -0.092 4.171 4.320 -0.095 0.000 0.200 21 K C 1.529 178.213 176.600 0.140 0.000 1.046 21 K CA 0.950 57.346 56.287 0.182 0.000 0.952 21 K CB 0.048 32.613 32.500 0.109 0.000 0.753 21 K HN 0.560 nan 8.250 nan 0.000 0.466 22 E N 0.553 120.788 120.200 0.058 0.000 2.076 22 E HA -0.100 4.192 4.350 -0.095 0.000 0.190 22 E C 1.448 178.066 176.600 0.030 0.000 0.979 22 E CA 1.025 57.449 56.400 0.041 0.000 0.807 22 E CB 0.175 29.880 29.700 0.009 0.000 0.761 22 E HN 0.307 nan 8.360 nan 0.000 0.454 23 E N -0.290 119.884 120.200 -0.043 0.000 2.110 23 E HA -0.158 4.134 4.350 -0.095 0.000 0.193 23 E C 1.751 178.329 176.600 -0.038 0.000 0.988 23 E CA 0.768 57.104 56.400 -0.106 0.000 0.804 23 E CB -0.191 29.356 29.700 -0.255 0.000 0.745 23 E HN 0.272 nan 8.360 nan 0.000 0.458 24 F N 0.914 120.875 119.950 0.019 0.000 2.146 24 F HA -0.192 4.279 4.527 -0.094 0.000 0.298 24 F C 2.546 178.428 175.800 0.137 0.000 1.096 24 F CA 0.607 58.663 58.000 0.092 0.000 1.275 24 F CB -0.118 38.913 39.000 0.051 0.000 1.008 24 F HN 0.042 nan 8.300 nan 0.000 0.480 25 A N 0.277 123.270 122.820 0.289 0.000 1.865 25 A HA -0.298 3.965 4.320 -0.095 0.000 0.217 25 A C 1.827 179.516 177.584 0.175 0.000 1.191 25 A CA 2.299 54.461 52.037 0.209 0.000 0.623 25 A CB -1.157 17.921 19.000 0.131 0.000 0.826 25 A HN 0.448 nan 8.150 nan 0.000 0.444 26 N N -0.342 118.429 118.700 0.118 0.000 2.084 26 N HA -0.209 4.474 4.740 -0.095 0.000 0.190 26 N C 1.780 177.346 175.510 0.094 0.000 1.030 26 N CA 1.916 55.011 53.050 0.075 0.000 0.849 26 N CB -0.283 38.224 38.487 0.033 0.000 1.012 26 N HN 0.649 nan 8.380 nan 0.000 0.423 27 E N -1.339 118.942 120.200 0.134 0.000 2.110 27 E HA -0.211 4.082 4.350 -0.095 0.000 0.193 27 E C 1.637 178.363 176.600 0.208 0.000 0.988 27 E CA 0.941 57.452 56.400 0.185 0.000 0.804 27 E CB -0.292 29.556 29.700 0.247 0.000 0.745 27 E HN 0.452 nan 8.360 nan 0.000 0.458 28 F N 0.843 120.773 119.950 -0.033 0.000 2.206 28 F HA 0.003 4.456 4.527 -0.124 0.000 0.298 28 F C 1.771 177.499 175.800 -0.119 0.000 1.090 28 F CA 0.985 58.831 58.000 -0.257 0.000 1.323 28 F CB -0.132 38.718 39.000 -0.248 0.000 1.028 28 F HN 0.015 nan 8.300 nan 0.000 0.492 29 L N 0.292 121.461 121.223 -0.090 0.000 2.083 29 L HA -0.235 4.048 4.340 -0.095 0.000 0.209 29 L C 2.586 179.374 176.870 -0.137 0.000 1.083 29 L CA 1.737 56.483 54.840 -0.157 0.000 0.752 29 L CB -0.696 41.349 42.059 -0.024 0.000 0.899 29 L HN 0.101 nan 8.230 nan 0.000 0.433 30 K N 0.626 121.013 120.400 -0.022 0.000 2.097 30 K HA -0.210 4.053 4.320 -0.095 0.000 0.206 30 K C 2.196 178.856 176.600 0.099 0.000 1.049 30 K CA 1.262 57.590 56.287 0.070 0.000 0.933 30 K CB -0.048 32.527 32.500 0.124 0.000 0.717 30 K HN 0.249 nan 8.250 nan 0.000 0.442 31 L N 1.064 122.296 121.223 0.015 0.000 2.056 31 L HA -0.170 4.113 4.340 -0.095 0.000 0.207 31 L C 2.116 178.794 176.870 -0.320 0.000 1.078 31 L CA 1.485 56.175 54.840 -0.249 0.000 0.749 31 L CB -0.135 41.584 42.059 -0.568 0.000 0.901 31 L HN 0.135 nan 8.230 nan 0.000 0.433 32 K N -0.579 119.547 120.400 -0.457 0.000 2.097 32 K HA -0.239 4.023 4.320 -0.095 0.000 0.206 32 K C 2.209 178.692 176.600 -0.195 0.000 1.049 32 K CA 1.611 57.665 56.287 -0.388 0.000 0.933 32 K CB -0.184 32.016 32.500 -0.500 0.000 0.717 32 K HN 0.266 nan 8.250 nan 0.000 0.442 33 R N 1.424 121.846 120.500 -0.129 0.000 2.070 33 R HA -0.158 4.124 4.340 -0.095 0.000 0.232 33 R C 2.078 178.400 176.300 0.037 0.000 1.138 33 R CA 1.766 57.837 56.100 -0.048 0.000 0.936 33 R CB -0.027 30.284 30.300 0.018 0.000 0.839 33 R HN 0.225 nan 8.270 nan 0.000 0.429 34 Q N -0.113 119.770 119.800 0.138 0.000 2.297 34 Q HA -0.077 4.205 4.340 -0.095 0.000 0.204 34 Q C 2.004 178.090 176.000 0.145 0.000 0.962 34 Q CA 1.506 57.459 55.803 0.249 0.000 0.879 34 Q CB 0.223 29.104 28.738 0.238 0.000 0.947 34 Q HN 0.463 nan 8.270 nan 0.000 0.462 35 S N -0.294 115.422 115.700 0.027 0.000 2.446 35 S HA -0.064 4.349 4.470 -0.095 0.000 0.225 35 S C 2.008 176.630 174.600 0.037 0.000 1.016 35 S CA 1.047 59.254 58.200 0.012 0.000 0.943 35 S CB -0.081 63.074 63.200 -0.075 0.000 0.786 35 S HN 0.432 nan 8.310 nan 0.000 0.508 36 T N -2.337 112.213 114.554 -0.007 0.000 3.000 36 T HA 0.406 4.699 4.350 -0.095 0.000 0.248 36 T C 0.517 175.187 174.700 -0.051 0.000 1.034 36 T CA -0.165 61.928 62.100 -0.011 0.000 1.060 36 T CB 0.053 68.889 68.868 -0.053 0.000 0.983 36 T HN 0.084 nan 8.240 nan 0.000 0.482 37 K N 0.287 120.602 120.400 -0.142 0.000 2.210 37 K HA 0.593 4.856 4.320 -0.095 0.000 0.236 37 K C -0.678 175.762 176.600 -0.267 0.000 1.016 37 K CA -1.206 54.857 56.287 -0.372 0.000 0.913 37 K CB 0.015 32.032 32.500 -0.805 0.000 1.141 37 K HN 0.307 nan 8.250 nan 0.000 0.462 38 Y N -1.505 118.796 120.300 0.002 0.000 4.032 38 Y HA -0.292 4.199 4.550 -0.098 0.000 0.230 38 Y C 0.027 175.919 175.900 -0.013 0.000 1.202 38 Y CA 0.188 58.285 58.100 -0.005 0.000 1.878 38 Y CB -1.453 37.006 38.460 -0.002 0.000 1.586 38 Y HN 0.191 nan 8.280 nan 0.000 0.673 39 K N 0.675 121.105 120.400 0.049 0.000 2.210 39 K HA 0.873 5.136 4.320 -0.095 0.000 0.236 39 K C 0.518 177.114 176.600 -0.007 0.000 1.016 39 K CA -0.157 56.136 56.287 0.011 0.000 0.913 39 K CB 1.035 33.534 32.500 -0.002 0.000 1.141 39 K HN 0.109 nan 8.250 nan 0.000 0.462 40 A N 0.491 123.287 122.820 -0.039 0.000 2.271 40 A HA 0.180 4.443 4.320 -0.095 0.000 0.288 40 A C 0.605 178.169 177.584 -0.032 0.000 1.094 40 A CA -0.321 51.694 52.037 -0.036 0.000 0.828 40 A CB 0.108 19.075 19.000 -0.055 0.000 1.091 40 A HN 0.689 nan 8.150 nan 0.000 0.493 41 D N 0.413 120.799 120.400 -0.023 0.000 2.133 41 D HA -0.139 4.444 4.640 -0.095 0.000 0.195 41 D C 1.018 177.310 176.300 -0.014 0.000 0.997 41 D CA 1.729 55.720 54.000 -0.015 0.000 0.840 41 D CB 0.037 40.831 40.800 -0.011 0.000 0.947 41 D HN 0.629 nan 8.370 nan 0.000 0.452 42 K N 0.262 120.645 120.400 -0.028 0.000 2.417 42 K HA 0.094 4.357 4.320 -0.095 0.000 0.196 42 K C 0.289 176.857 176.600 -0.054 0.000 1.023 42 K CA -0.044 56.227 56.287 -0.027 0.000 1.122 42 K CB 0.516 32.998 32.500 -0.029 0.000 0.850 42 K HN -0.040 nan 8.250 nan 0.000 0.521 43 T N 1.303 115.805 114.554 -0.086 0.000 2.928 43 T HA -0.024 4.268 4.350 -0.095 0.000 0.305 43 T C -0.158 174.479 174.700 -0.105 0.000 1.035 43 T CA 0.250 62.232 62.100 -0.198 0.000 1.145 43 T CB -0.121 68.606 68.868 -0.235 0.000 0.963 43 T HN 0.300 nan 8.240 nan 0.000 0.545 44 Y N 0.745 120.963 120.300 -0.137 0.000 2.987 44 Y HA -0.160 4.357 4.550 -0.055 0.000 0.177 44 Y C -1.668 174.246 175.900 0.023 0.000 1.560 44 Y CA -0.930 57.070 58.100 -0.166 0.000 0.893 44 Y CB -1.385 36.873 38.460 -0.336 0.000 1.372 44 Y HN 0.516 nan 8.280 nan 0.000 0.397 45 P HA 0.080 nan 4.420 nan 0.000 0.271 45 P C 0.386 177.816 177.300 0.217 0.000 1.218 45 P CA 0.223 63.415 63.100 0.153 0.000 0.780 45 P CB 1.363 33.122 31.700 0.098 0.000 0.901 46 T N -3.203 111.448 114.554 0.162 0.000 3.697 46 T HA 0.136 4.429 4.350 -0.095 0.000 0.260 46 T C 1.089 175.822 174.700 0.056 0.000 0.998 46 T CA -0.006 62.179 62.100 0.141 0.000 1.128 46 T CB -1.063 67.888 68.868 0.138 0.000 1.082 46 T HN 0.428 nan 8.240 nan 0.000 0.541 47 T N -0.458 114.126 114.554 0.049 0.000 2.746 47 T HA -0.127 4.166 4.350 -0.095 0.000 0.267 47 T C 1.912 176.584 174.700 -0.047 0.000 1.039 47 T CA 1.399 63.503 62.100 0.006 0.000 1.142 47 T CB -0.887 67.993 68.868 0.020 0.000 0.866 47 T HN 0.240 nan 8.240 nan 0.000 0.444 48 V N 2.546 122.436 119.914 -0.041 0.000 2.332 48 V HA -0.085 3.977 4.120 -0.095 0.000 0.248 48 V C 3.301 179.161 176.094 -0.390 0.000 1.055 48 V CA 1.708 63.937 62.300 -0.118 0.000 1.038 48 V CB -1.527 30.297 31.823 0.002 0.000 0.651 48 V HN 0.708 nan 8.190 nan 0.000 0.450 49 A N -0.415 122.160 122.820 -0.408 0.000 2.015 49 A HA -0.185 4.077 4.320 -0.095 0.000 0.219 49 A C 2.055 179.408 177.584 -0.385 0.000 1.163 49 A CA 1.560 53.189 52.037 -0.681 0.000 0.646 49 A CB -0.378 18.524 19.000 -0.163 0.000 0.806 49 A HN 0.670 nan 8.150 nan 0.000 0.448 50 E N -0.042 120.034 120.200 -0.207 0.000 2.479 50 E HA 0.038 4.330 4.350 -0.095 0.000 0.193 50 E C -0.076 176.455 176.600 -0.116 0.000 1.049 50 E CA -0.215 56.113 56.400 -0.121 0.000 0.870 50 E CB 0.132 29.798 29.700 -0.057 0.000 0.944 50 E HN 0.482 nan 8.360 nan 0.000 0.492 51 K N 1.544 121.851 120.400 -0.155 0.000 2.485 51 K HA -0.026 4.237 4.320 -0.095 0.000 0.277 51 K C -1.845 174.701 176.600 -0.090 0.000 0.990 51 K CA -1.049 55.173 56.287 -0.108 0.000 0.994 51 K CB 0.379 32.811 32.500 -0.114 0.000 0.906 51 K HN -0.181 nan 8.250 nan 0.000 0.488 52 P HA -0.275 nan 4.420 nan 0.000 0.217 52 P C 0.703 177.981 177.300 -0.036 0.000 1.151 52 P CA 1.652 64.729 63.100 -0.038 0.000 0.849 52 P CB 0.130 31.816 31.700 -0.023 0.000 0.787 53 K N -0.935 119.444 120.400 -0.035 0.000 2.365 53 K HA -0.044 4.218 4.320 -0.095 0.000 0.199 53 K C 1.171 177.757 176.600 -0.023 0.000 1.045 53 K CA 1.570 57.845 56.287 -0.019 0.000 0.962 53 K CB -0.633 31.863 32.500 -0.006 0.000 0.759 53 K HN 0.215 nan 8.250 nan 0.000 0.469 54 N N 0.431 119.085 118.700 -0.077 0.000 2.220 54 N HA 0.217 4.900 4.740 -0.095 0.000 0.195 54 N C 1.344 176.802 175.510 -0.086 0.000 1.123 54 N CA -0.210 52.778 53.050 -0.104 0.000 0.874 54 N CB 0.214 38.462 38.487 -0.400 0.000 0.995 54 N HN 0.026 nan 8.380 nan 0.000 0.498 55 I N 1.553 122.076 120.570 -0.077 0.000 2.185 55 I HA -0.298 3.814 4.170 -0.095 0.000 0.246 55 I C 1.649 177.756 176.117 -0.017 0.000 1.088 55 I CA 1.265 62.535 61.300 -0.050 0.000 1.347 55 I CB -0.107 37.870 38.000 -0.039 0.000 1.041 55 I HN 0.115 nan 8.210 nan 0.000 0.415 56 K N 1.069 121.466 120.400 -0.006 0.000 2.525 56 K HA -0.033 4.230 4.320 -0.095 0.000 0.192 56 K C 1.368 177.975 176.600 0.011 0.000 1.029 56 K CA 0.658 56.943 56.287 -0.002 0.000 1.029 56 K CB -0.133 32.366 32.500 -0.001 0.000 0.814 56 K HN 0.430 nan 8.250 nan 0.000 0.503 57 K N 0.787 121.218 120.400 0.052 0.000 2.404 57 K HA 0.091 4.354 4.320 -0.095 0.000 0.194 57 K C -0.003 176.647 176.600 0.084 0.000 1.023 57 K CA -0.010 56.330 56.287 0.089 0.000 1.094 57 K CB 0.301 32.925 32.500 0.207 0.000 0.841 57 K HN 0.054 nan 8.250 nan 0.000 0.523 58 N N 1.321 120.053 118.700 0.053 0.000 2.408 58 N HA 0.099 4.781 4.740 -0.095 0.000 0.280 58 N C 0.273 175.737 175.510 -0.076 0.000 1.002 58 N CA -0.135 52.930 53.050 0.025 0.000 0.907 58 N CB 1.865 40.386 38.487 0.058 0.000 1.161 58 N HN 0.034 nan 8.380 nan 0.000 0.488 59 R N 2.164 122.570 120.500 -0.156 0.000 2.092 59 R HA -0.053 4.229 4.340 -0.095 0.000 0.231 59 R C -0.332 175.619 176.300 -0.582 0.000 1.119 59 R CA 1.437 57.298 56.100 -0.399 0.000 0.970 59 R CB 0.189 30.188 30.300 -0.502 0.000 0.864 59 R HN 0.541 nan 8.270 nan 0.000 0.440 60 Y N -0.064 120.223 120.300 -0.022 0.000 2.326 60 Y HA 0.287 4.780 4.550 -0.094 0.000 0.329 60 Y C 0.353 176.243 175.900 -0.017 0.000 0.973 60 Y CA -0.943 57.144 58.100 -0.021 0.000 1.162 60 Y CB 2.023 40.465 38.460 -0.029 0.000 1.147 60 Y HN -0.185 nan 8.280 nan 0.000 0.456 61 K N 0.932 121.393 120.400 0.102 0.000 2.360 61 K HA -0.155 4.107 4.320 -0.095 0.000 0.201 61 K C 0.682 177.316 176.600 0.057 0.000 1.046 61 K CA 1.586 57.907 56.287 0.057 0.000 0.940 61 K CB 0.111 32.631 32.500 0.033 0.000 0.748 61 K HN 0.739 nan 8.250 nan 0.000 0.465 62 D N 0.123 120.569 120.400 0.076 0.000 2.349 62 D HA -0.046 4.537 4.640 -0.095 0.000 0.214 62 D C 0.341 176.653 176.300 0.021 0.000 1.063 62 D CA 0.197 54.220 54.000 0.038 0.000 0.847 62 D CB 0.310 41.123 40.800 0.022 0.000 0.933 62 D HN 0.009 nan 8.370 nan 0.000 0.513 63 I N 2.128 122.726 120.570 0.048 0.000 2.503 63 I HA 0.306 4.419 4.170 -0.095 0.000 0.277 63 I C -0.421 175.698 176.117 0.003 0.000 1.078 63 I CA -0.507 60.795 61.300 0.004 0.000 1.184 63 I CB 0.753 38.769 38.000 0.027 0.000 1.353 63 I HN -0.127 nan 8.210 nan 0.000 0.490 64 L N 7.244 128.451 121.223 -0.026 0.000 2.329 64 L HA 0.553 4.836 4.340 -0.095 0.000 0.279 64 L C -2.180 174.639 176.870 -0.085 0.000 1.014 64 L CA -1.820 53.017 54.840 -0.004 0.000 0.814 64 L CB 2.147 44.222 42.059 0.026 0.000 1.257 64 L HN 0.225 nan 8.230 nan 0.000 0.424 65 P HA 0.038 nan 4.420 nan 0.000 0.271 65 P C -1.028 176.259 177.300 -0.020 0.000 1.216 65 P CA -0.066 62.949 63.100 -0.142 0.000 0.771 65 P CB 0.338 31.996 31.700 -0.070 0.000 0.864 66 Y N 1.007 121.314 120.300 0.011 0.000 2.497 66 Y HA -0.068 4.438 4.550 -0.074 0.000 0.334 66 Y C 1.986 177.943 175.900 0.096 0.000 1.199 66 Y CA -0.490 57.671 58.100 0.101 0.000 1.425 66 Y CB 0.081 38.653 38.460 0.186 0.000 1.291 66 Y HN 0.378 nan 8.280 nan 0.000 0.562 67 D N 1.733 122.330 120.400 0.329 0.000 2.092 67 D HA -0.260 4.323 4.640 -0.095 0.000 0.193 67 D C 1.854 178.285 176.300 0.218 0.000 0.994 67 D CA 1.895 56.033 54.000 0.230 0.000 0.828 67 D CB -0.465 40.458 40.800 0.204 0.000 0.963 67 D HN 0.806 nan 8.370 nan 0.000 0.450 68 Y N 1.021 121.428 120.300 0.178 0.000 2.315 68 Y HA -0.138 4.353 4.550 -0.099 0.000 0.288 68 Y C 1.778 177.780 175.900 0.171 0.000 1.154 68 Y CA 1.682 59.873 58.100 0.151 0.000 1.229 68 Y CB -0.333 38.205 38.460 0.129 0.000 0.980 68 Y HN -0.030 nan 8.280 nan 0.000 0.540 69 S N 0.871 116.208 115.700 -0.605 0.000 2.603 69 S HA 0.237 4.650 4.470 -0.095 0.000 0.232 69 S C 0.475 174.977 174.600 -0.164 0.000 1.016 69 S CA -0.741 57.165 58.200 -0.490 0.000 0.976 69 S CB -0.351 62.397 63.200 -0.754 0.000 0.921 69 S HN 0.550 nan 8.310 nan 0.000 0.516 70 R N 0.851 121.290 120.500 -0.102 0.000 2.756 70 R HA 0.371 4.654 4.340 -0.095 0.000 0.264 70 R C -0.719 175.467 176.300 -0.189 0.000 1.026 70 R CA -0.508 55.516 56.100 -0.127 0.000 1.121 70 R CB 0.068 30.366 30.300 -0.002 0.000 0.999 70 R HN 0.039 nan 8.270 nan 0.000 0.449 71 V N 3.003 122.662 119.914 -0.425 0.000 2.389 71 V HA 0.058 4.121 4.120 -0.095 0.000 0.264 71 V C 0.290 176.257 176.094 -0.211 0.000 1.049 71 V CA -0.123 61.816 62.300 -0.602 0.000 0.932 71 V CB 0.503 31.750 31.823 -0.959 0.000 1.011 71 V HN 0.743 nan 8.190 nan 0.000 0.475 72 E N 4.564 124.783 120.200 0.033 0.000 2.259 72 E HA 0.370 4.662 4.350 -0.095 0.000 0.281 72 E C -1.054 175.663 176.600 0.195 0.000 1.027 72 E CA -0.791 55.680 56.400 0.118 0.000 0.838 72 E CB 1.420 31.217 29.700 0.163 0.000 1.066 72 E HN 0.311 nan 8.360 nan 0.000 0.401 73 L N 2.813 124.108 121.223 0.120 0.000 2.262 73 L HA 0.109 4.391 4.340 -0.095 0.000 0.288 73 L C 0.890 177.818 176.870 0.098 0.000 1.035 73 L CA 0.324 55.235 54.840 0.119 0.000 0.820 73 L CB 1.227 43.321 42.059 0.057 0.000 1.204 73 L HN 0.586 nan 8.230 nan 0.000 0.424 74 S N 2.481 118.232 115.700 0.085 0.000 2.540 74 S HA 0.209 4.622 4.470 -0.095 0.000 0.222 74 S C 0.555 175.191 174.600 0.061 0.000 1.008 74 S CA -0.268 57.972 58.200 0.067 0.000 0.939 74 S CB 0.009 63.242 63.200 0.055 0.000 0.865 74 S HN 0.423 nan 8.310 nan 0.000 0.499 75 L N 3.672 124.933 121.223 0.062 0.000 2.407 75 L HA 0.365 4.647 4.340 -0.095 0.000 0.282 75 L C -1.113 175.812 176.870 0.091 0.000 1.110 75 L CA -0.566 54.321 54.840 0.079 0.000 0.863 75 L CB 0.187 42.293 42.059 0.079 0.000 1.207 75 L HN 0.196 nan 8.230 nan 0.000 0.454 76 I N 4.734 125.360 120.570 0.094 0.000 2.385 76 I HA 0.244 4.356 4.170 -0.095 0.000 0.294 76 I C 1.123 177.303 176.117 0.106 0.000 0.988 76 I CA -0.150 61.204 61.300 0.091 0.000 1.265 76 I CB 1.269 39.312 38.000 0.071 0.000 1.388 76 I HN 0.675 nan 8.210 nan 0.000 0.480 77 T N 0.886 115.501 114.554 0.103 0.000 3.272 77 T HA 0.159 4.451 4.350 -0.095 0.000 0.247 77 T C 0.748 175.486 174.700 0.062 0.000 0.990 77 T CA 0.268 62.426 62.100 0.097 0.000 1.213 77 T CB 0.056 69.001 68.868 0.128 0.000 1.124 77 T HN 0.567 nan 8.240 nan 0.000 0.401 78 S N 0.675 116.417 115.700 0.069 0.000 2.747 78 S HA 0.581 4.994 4.470 -0.095 0.000 0.300 78 S C -0.670 173.958 174.600 0.047 0.000 1.121 78 S CA -0.577 57.654 58.200 0.051 0.000 0.995 78 S CB 1.424 64.659 63.200 0.058 0.000 1.113 78 S HN 0.225 nan 8.310 nan 0.000 0.547 79 D N 0.063 120.485 120.400 0.037 0.000 3.168 79 D HA 0.240 4.823 4.640 -0.095 0.000 0.255 79 D C 0.441 176.763 176.300 0.036 0.000 1.314 79 D CA -0.172 53.849 54.000 0.034 0.000 0.900 79 D CB -0.365 40.450 40.800 0.025 0.000 1.072 79 D HN 0.755 nan 8.370 nan 0.000 0.487 80 E N -1.021 119.206 120.200 0.045 0.000 2.722 80 E HA 0.076 4.369 4.350 -0.095 0.000 0.179 80 E C -0.950 175.684 176.600 0.056 0.000 0.918 80 E CA -0.538 55.890 56.400 0.046 0.000 1.334 80 E CB 0.095 29.821 29.700 0.043 0.000 1.064 80 E HN -0.027 nan 8.360 nan 0.000 0.513 81 D N 2.501 122.939 120.400 0.062 0.000 2.274 81 D HA 0.182 4.765 4.640 -0.095 0.000 0.239 81 D C 0.128 176.471 176.300 0.071 0.000 1.104 81 D CA 0.050 54.093 54.000 0.072 0.000 0.840 81 D CB 1.900 42.748 40.800 0.081 0.000 1.100 81 D HN 0.270 nan 8.370 nan 0.000 0.477 82 S N 0.314 116.062 115.700 0.080 0.000 2.745 82 S HA 0.286 4.699 4.470 -0.095 0.000 0.292 82 S C 1.149 175.807 174.600 0.096 0.000 1.127 82 S CA -0.489 57.764 58.200 0.088 0.000 1.007 82 S CB 1.266 64.528 63.200 0.103 0.000 1.165 82 S HN 0.302 nan 8.310 nan 0.000 0.544 83 S N -1.127 114.638 115.700 0.109 0.000 2.593 83 S HA 0.125 4.538 4.470 -0.095 0.000 0.217 83 S C -0.003 174.663 174.600 0.110 0.000 0.966 83 S CA -0.404 57.858 58.200 0.104 0.000 0.914 83 S CB -0.745 62.519 63.200 0.107 0.000 0.776 83 S HN 0.682 nan 8.310 nan 0.000 0.523 84 Y N 1.587 121.891 120.300 0.007 0.000 2.304 84 Y HA 0.691 5.182 4.550 -0.099 0.000 0.328 84 Y C -0.436 175.442 175.900 -0.038 0.000 1.123 84 Y CA -1.431 56.660 58.100 -0.016 0.000 1.218 84 Y CB 0.740 39.193 38.460 -0.012 0.000 1.207 84 Y HN 0.307 nan 8.280 nan 0.000 0.495 85 I N 5.534 125.408 120.570 -1.160 0.000 2.775 85 I HA 0.256 4.369 4.170 -0.095 0.000 0.295 85 I C -1.446 173.978 176.117 -1.156 0.000 1.287 85 I CA -0.790 59.944 61.300 -0.945 0.000 1.029 85 I CB 1.859 39.577 38.000 -0.469 0.000 1.282 85 I HN 0.759 nan 8.210 nan 0.000 0.426 86 N N 5.666 123.914 118.700 -0.753 0.000 2.466 86 N HA 0.577 5.260 4.740 -0.095 0.000 0.263 86 N C -0.919 174.399 175.510 -0.319 0.000 1.178 86 N CA 0.203 53.018 53.050 -0.393 0.000 0.983 86 N CB 0.379 38.788 38.487 -0.129 0.000 1.331 86 N HN 0.664 nan 8.380 nan 0.000 0.500 87 A N 3.088 125.698 122.820 -0.350 0.000 2.599 87 A HA 0.466 4.729 4.320 -0.095 0.000 0.294 87 A C -1.551 175.806 177.584 -0.379 0.000 1.055 87 A CA -0.972 50.855 52.037 -0.349 0.000 0.683 87 A CB 1.292 20.041 19.000 -0.419 0.000 1.278 87 A HN 0.583 nan 8.150 nan 0.000 0.412 88 N N 0.022 118.502 118.700 -0.366 0.000 2.284 88 N HA 0.589 5.272 4.740 -0.095 0.000 0.289 88 N C -1.535 173.772 175.510 -0.337 0.000 1.179 88 N CA -0.256 52.588 53.050 -0.344 0.000 0.774 88 N CB 1.681 40.021 38.487 -0.245 0.000 1.548 88 N HN 0.518 nan 8.380 nan 0.000 0.473 89 F N 0.988 120.825 119.950 -0.187 0.000 2.384 89 F HA 0.467 4.935 4.527 -0.098 0.000 0.338 89 F C 0.764 176.517 175.800 -0.079 0.000 1.103 89 F CA -0.320 57.593 58.000 -0.145 0.000 1.157 89 F CB 0.980 39.885 39.000 -0.158 0.000 1.167 89 F HN 0.110 nan 8.300 nan 0.000 0.529 90 I N 3.112 123.814 120.570 0.220 0.000 2.436 90 I HA 0.237 4.350 4.170 -0.095 0.000 0.289 90 I C -0.486 175.764 176.117 0.222 0.000 1.010 90 I CA -1.046 60.363 61.300 0.181 0.000 1.098 90 I CB 1.895 39.991 38.000 0.160 0.000 1.266 90 I HN 0.498 nan 8.210 nan 0.000 0.434 91 K N 3.533 124.006 120.400 0.121 0.000 2.436 91 K HA 0.345 4.608 4.320 -0.095 0.000 0.275 91 K C 0.426 177.106 176.600 0.132 0.000 0.999 91 K CA -0.047 56.289 56.287 0.081 0.000 0.980 91 K CB 0.900 33.430 32.500 0.049 0.000 0.919 91 K HN 0.817 nan 8.250 nan 0.000 0.484 92 G N 0.295 109.163 108.800 0.114 0.000 2.971 92 G HA2 0.250 4.153 3.960 -0.095 0.000 0.235 92 G HA3 0.250 4.153 3.960 -0.095 0.000 0.235 92 G C 0.802 175.882 174.900 0.299 0.000 1.351 92 G CA -0.725 44.523 45.100 0.246 0.000 1.039 92 G HN 0.343 nan 8.290 nan 0.000 0.563 93 V N -0.730 119.251 119.914 0.110 0.000 2.453 93 V HA -0.065 3.997 4.120 -0.095 0.000 0.247 93 V C 1.990 177.880 176.094 -0.340 0.000 1.048 93 V CA 1.537 63.697 62.300 -0.233 0.000 1.049 93 V CB -0.760 30.628 31.823 -0.726 0.000 0.672 93 V HN 0.635 nan 8.190 nan 0.000 0.457 94 Y N -0.252 120.068 120.300 0.033 0.000 2.524 94 Y HA 0.541 5.035 4.550 -0.093 0.000 0.270 94 Y C 1.260 177.154 175.900 -0.009 0.000 1.094 94 Y CA 0.312 58.412 58.100 -0.000 0.000 1.276 94 Y CB 0.423 38.864 38.460 -0.031 0.000 1.130 94 Y HN 0.282 nan 8.280 nan 0.000 0.536 95 G N -0.298 108.563 108.800 0.102 0.000 2.672 95 G HA2 0.349 4.252 3.960 -0.095 0.000 0.292 95 G HA3 0.349 4.252 3.960 -0.095 0.000 0.292 95 G C -2.381 172.511 174.900 -0.013 0.000 1.375 95 G CA -1.380 43.737 45.100 0.030 0.000 0.890 95 G HN -0.299 nan 8.290 nan 0.000 0.476 96 P HA 0.076 nan 4.420 nan 0.000 0.236 96 P C 0.349 177.562 177.300 -0.144 0.000 1.177 96 P CA 0.731 63.791 63.100 -0.067 0.000 0.773 96 P CB 0.439 32.093 31.700 -0.076 0.000 0.878 97 K N -0.339 119.940 120.400 -0.202 0.000 3.167 97 K HA 0.438 4.700 4.320 -0.095 0.000 0.208 97 K C 1.133 177.666 176.600 -0.112 0.000 1.159 97 K CA -0.263 55.874 56.287 -0.250 0.000 1.018 97 K CB 0.611 32.781 32.500 -0.550 0.000 0.927 97 K HN -0.121 nan 8.250 nan 0.000 0.476 98 A N 0.431 123.148 122.820 -0.171 0.000 1.929 98 A HA -0.014 4.249 4.320 -0.095 0.000 0.216 98 A C 0.225 177.470 177.584 -0.566 0.000 1.176 98 A CA 1.151 52.923 52.037 -0.441 0.000 0.628 98 A CB -0.150 18.437 19.000 -0.689 0.000 0.816 98 A HN 0.357 nan 8.150 nan 0.000 0.444 99 Y N -2.115 118.225 120.300 0.067 0.000 2.545 99 Y HA 0.689 5.196 4.550 -0.072 0.000 0.348 99 Y C -0.409 175.506 175.900 0.026 0.000 1.002 99 Y CA -1.054 57.066 58.100 0.033 0.000 1.039 99 Y CB 1.474 39.940 38.460 0.010 0.000 1.271 99 Y HN -0.057 nan 8.280 nan 0.000 0.467 100 I N 2.316 122.947 120.570 0.101 0.000 2.410 100 I HA 0.580 4.693 4.170 -0.095 0.000 0.286 100 I C -0.670 175.392 176.117 -0.091 0.000 1.009 100 I CA -0.822 60.413 61.300 -0.108 0.000 1.111 100 I CB 1.405 39.249 38.000 -0.261 0.000 1.262 100 I HN 0.773 nan 8.210 nan 0.000 0.443 101 A N 4.750 127.497 122.820 -0.123 0.000 2.260 101 A HA 0.742 5.005 4.320 -0.095 0.000 0.308 101 A C -0.227 177.266 177.584 -0.152 0.000 1.254 101 A CA -0.264 51.709 52.037 -0.107 0.000 0.874 101 A CB 1.103 20.037 19.000 -0.110 0.000 1.153 101 A HN 0.618 nan 8.150 nan 0.000 0.527 102 T N 1.095 115.588 114.554 -0.101 0.000 2.864 102 T HA 0.495 4.788 4.350 -0.095 0.000 0.299 102 T C -0.351 174.317 174.700 -0.053 0.000 1.166 102 T CA -0.553 61.472 62.100 -0.125 0.000 1.007 102 T CB 1.208 69.972 68.868 -0.174 0.000 1.219 102 T HN 0.895 nan 8.240 nan 0.000 0.506 103 Q N 1.284 121.033 119.800 -0.083 0.000 2.396 103 Q HA 0.564 4.847 4.340 -0.095 0.000 0.221 103 Q C 0.482 176.415 176.000 -0.112 0.000 1.025 103 Q CA -0.773 55.004 55.803 -0.044 0.000 0.946 103 Q CB 0.228 28.937 28.738 -0.048 0.000 1.224 103 Q HN 0.740 nan 8.270 nan 0.000 0.539 104 G N 2.194 110.962 108.800 -0.053 0.000 2.361 104 G HA2 0.282 4.185 3.960 -0.095 0.000 0.260 104 G HA3 0.282 4.185 3.960 -0.095 0.000 0.260 104 G C -2.213 172.539 174.900 -0.248 0.000 1.261 104 G CA -1.045 43.970 45.100 -0.141 0.000 0.897 104 G HN 0.590 nan 8.290 nan 0.000 0.499 105 P HA 0.053 nan 4.420 nan 0.000 0.267 105 P C -0.019 177.149 177.300 -0.220 0.000 1.200 105 P CA 0.056 62.949 63.100 -0.346 0.000 0.772 105 P CB 1.226 32.588 31.700 -0.563 0.000 0.855 106 L N 1.617 122.741 121.223 -0.165 0.000 2.400 106 L HA 0.198 4.480 4.340 -0.095 0.000 0.264 106 L C 2.182 179.000 176.870 -0.087 0.000 1.061 106 L CA -0.397 54.371 54.840 -0.119 0.000 0.799 106 L CB 0.543 42.542 42.059 -0.100 0.000 1.240 106 L HN 0.381 nan 8.230 nan 0.000 0.461 107 S N -1.867 113.801 115.700 -0.053 0.000 2.419 107 S HA -0.177 4.235 4.470 -0.095 0.000 0.235 107 S C 1.444 176.052 174.600 0.013 0.000 1.019 107 S CA 1.424 59.618 58.200 -0.010 0.000 0.982 107 S CB -0.795 62.406 63.200 0.001 0.000 0.789 107 S HN 0.886 nan 8.310 nan 0.000 0.490 108 T N -1.052 113.500 114.554 -0.004 0.000 3.081 108 T HA 0.129 4.421 4.350 -0.095 0.000 0.250 108 T C 1.377 176.083 174.700 0.009 0.000 1.100 108 T CA 0.774 62.882 62.100 0.014 0.000 1.038 108 T CB -0.253 68.621 68.868 0.009 0.000 0.962 108 T HN 0.621 nan 8.240 nan 0.000 0.516 109 T N -1.124 113.413 114.554 -0.029 0.000 3.145 109 T HA 0.427 4.720 4.350 -0.095 0.000 0.281 109 T C 1.536 176.186 174.700 -0.083 0.000 1.003 109 T CA -0.433 61.637 62.100 -0.049 0.000 0.901 109 T CB -0.489 68.330 68.868 -0.081 0.000 1.112 109 T HN 0.262 nan 8.240 nan 0.000 0.535 110 L N 0.287 121.456 121.223 -0.091 0.000 2.046 110 L HA 0.024 4.307 4.340 -0.095 0.000 0.208 110 L C 2.431 179.216 176.870 -0.141 0.000 1.077 110 L CA 1.051 55.757 54.840 -0.223 0.000 0.747 110 L CB -0.508 41.413 42.059 -0.230 0.000 0.896 110 L HN 0.306 nan 8.230 nan 0.000 0.432 111 L N -0.257 121.000 121.223 0.057 0.000 2.056 111 L HA -0.196 4.087 4.340 -0.095 0.000 0.207 111 L C 2.015 178.935 176.870 0.083 0.000 1.078 111 L CA 1.881 56.832 54.840 0.185 0.000 0.749 111 L CB -0.744 41.462 42.059 0.245 0.000 0.901 111 L HN 0.193 nan 8.230 nan 0.000 0.433 112 D N -0.831 119.581 120.400 0.019 0.000 2.144 112 D HA -0.228 4.355 4.640 -0.095 0.000 0.199 112 D C 2.028 178.243 176.300 -0.142 0.000 0.984 112 D CA 1.444 55.420 54.000 -0.041 0.000 0.834 112 D CB -0.349 40.415 40.800 -0.059 0.000 0.955 112 D HN 0.418 nan 8.370 nan 0.000 0.465 113 F N 0.022 119.757 119.950 -0.358 0.000 2.095 113 F HA -0.190 4.275 4.527 -0.104 0.000 0.298 113 F C 2.043 177.468 175.800 -0.625 0.000 1.104 113 F CA 1.557 59.215 58.000 -0.570 0.000 1.232 113 F CB -0.472 38.051 39.000 -0.795 0.000 0.987 113 F HN -0.037 nan 8.300 nan 0.000 0.475 114 W N 0.564 121.627 121.300 -0.394 0.000 2.402 114 W HA -0.050 4.559 4.660 -0.085 0.000 0.286 114 W C 2.610 178.650 176.519 -0.800 0.000 1.221 114 W CA 0.906 57.848 57.345 -0.672 0.000 1.257 114 W CB -0.286 28.678 29.460 -0.827 0.000 1.120 114 W HN -0.151 nan 8.180 nan 0.000 0.551 115 R N -0.196 120.104 120.500 -0.334 0.000 2.091 115 R HA -0.206 4.077 4.340 -0.095 0.000 0.238 115 R C 2.219 178.481 176.300 -0.064 0.000 1.136 115 R CA 1.883 57.921 56.100 -0.102 0.000 0.959 115 R CB -0.727 29.595 30.300 0.037 0.000 0.856 115 R HN 0.261 nan 8.270 nan 0.000 0.437 116 M N 0.550 120.043 119.600 -0.178 0.000 2.067 116 M HA -0.174 4.249 4.480 -0.095 0.000 0.260 116 M C 1.864 178.094 176.300 -0.117 0.000 1.069 116 M CA 1.668 56.888 55.300 -0.132 0.000 1.117 116 M CB 0.026 32.415 32.600 -0.351 0.000 1.334 116 M HN 0.053 nan 8.290 nan 0.000 0.407 117 I N -0.224 120.124 120.570 -0.369 0.000 2.151 117 I HA -0.349 3.764 4.170 -0.095 0.000 0.243 117 I C 2.391 178.500 176.117 -0.013 0.000 1.080 117 I CA 1.663 62.799 61.300 -0.274 0.000 1.339 117 I CB -1.721 36.028 38.000 -0.417 0.000 1.039 117 I HN 0.693 nan 8.210 nan 0.000 0.409 118 W N 2.043 123.278 121.300 -0.107 0.000 2.378 118 W HA -0.204 4.398 4.660 -0.097 0.000 0.313 118 W C 2.498 178.982 176.519 -0.058 0.000 1.197 118 W CA 1.717 59.041 57.345 -0.035 0.000 1.304 118 W CB -0.350 29.095 29.460 -0.025 0.000 1.148 118 W HN 0.288 nan 8.180 nan 0.000 0.494 119 E N -0.514 119.776 120.200 0.150 0.000 2.097 119 E HA -0.282 4.011 4.350 -0.095 0.000 0.196 119 E C 1.449 177.843 176.600 -0.344 0.000 1.000 119 E CA 1.724 58.076 56.400 -0.080 0.000 0.804 119 E CB -0.682 28.919 29.700 -0.164 0.000 0.740 119 E HN 0.301 nan 8.360 nan 0.000 0.454 120 Y N 0.151 120.437 120.300 -0.024 0.000 2.470 120 Y HA 0.199 4.698 4.550 -0.084 0.000 0.284 120 Y C 0.572 176.429 175.900 -0.070 0.000 1.188 120 Y CA 0.277 58.365 58.100 -0.020 0.000 1.269 120 Y CB 0.459 38.939 38.460 0.033 0.000 1.094 120 Y HN -0.126 nan 8.280 nan 0.000 0.518 121 S N -0.261 115.388 115.700 -0.086 0.000 3.549 121 S HA -0.154 4.259 4.470 -0.095 0.000 0.366 121 S C 0.254 174.817 174.600 -0.062 0.000 1.012 121 S CA 0.224 58.336 58.200 -0.145 0.000 1.141 121 S CB -2.019 61.102 63.200 -0.132 0.000 0.910 121 S HN 0.178 nan 8.310 nan 0.000 0.471 122 V N 1.139 121.033 119.914 -0.033 0.000 2.740 122 V HA 0.117 4.180 4.120 -0.095 0.000 0.303 122 V C 1.201 177.297 176.094 0.004 0.000 1.054 122 V CA 0.691 62.983 62.300 -0.013 0.000 1.106 122 V CB 1.327 33.117 31.823 -0.055 0.000 0.957 122 V HN 0.503 nan 8.190 nan 0.000 0.486 123 L N 5.325 126.576 121.223 0.048 0.000 2.445 123 L HA 0.427 4.710 4.340 -0.095 0.000 0.207 123 L C 0.473 177.450 176.870 0.180 0.000 1.053 123 L CA 1.207 56.114 54.840 0.112 0.000 0.841 123 L CB 0.455 42.605 42.059 0.152 0.000 1.074 123 L HN 0.409 nan 8.230 nan 0.000 0.479 124 I N 1.508 122.167 120.570 0.149 0.000 2.404 124 I HA 0.340 4.453 4.170 -0.095 0.000 0.293 124 I C -0.550 175.645 176.117 0.130 0.000 0.992 124 I CA -0.476 60.932 61.300 0.180 0.000 1.149 124 I CB 1.454 39.510 38.000 0.093 0.000 1.315 124 I HN -0.006 nan 8.210 nan 0.000 0.446 125 I N 5.833 126.521 120.570 0.197 0.000 2.436 125 I HA 0.392 4.505 4.170 -0.095 0.000 0.289 125 I C -0.636 175.600 176.117 0.197 0.000 1.010 125 I CA -0.819 60.584 61.300 0.173 0.000 1.098 125 I CB 2.427 40.559 38.000 0.220 0.000 1.266 125 I HN 0.118 nan 8.210 nan 0.000 0.434 126 V N 7.037 127.016 119.914 0.107 0.000 2.357 126 V HA 0.372 4.435 4.120 -0.095 0.000 0.284 126 V C -0.079 175.956 176.094 -0.099 0.000 1.018 126 V CA -0.465 61.861 62.300 0.043 0.000 0.841 126 V CB 1.642 33.445 31.823 -0.034 0.000 0.991 126 V HN 0.696 nan 8.190 nan 0.000 0.437 127 M N 4.705 124.209 119.600 -0.161 0.000 2.088 127 M HA 0.546 4.969 4.480 -0.095 0.000 0.346 127 M C 0.742 176.933 176.300 -0.183 0.000 1.111 127 M CA -0.515 54.502 55.300 -0.472 0.000 1.017 127 M CB 1.367 33.597 32.600 -0.617 0.000 1.568 127 M HN 0.699 nan 8.290 nan 0.000 0.445 128 A N 4.698 127.376 122.820 -0.236 0.000 2.310 128 A HA 0.354 4.617 4.320 -0.095 0.000 0.230 128 A C -0.160 177.393 177.584 -0.052 0.000 1.294 128 A CA 0.002 51.975 52.037 -0.105 0.000 0.898 128 A CB -1.059 17.751 19.000 -0.317 0.000 0.917 128 A HN 0.953 nan 8.150 nan 0.000 0.491 129 c N -3.835 114.792 118.600 0.045 0.000 3.307 129 c HA 0.679 5.191 4.570 -0.095 0.000 0.333 129 c C -0.393 173.849 174.090 0.253 0.000 1.291 129 c CA -1.277 55.118 56.329 0.110 0.000 1.273 129 c CB 0.186 42.676 42.510 -0.034 0.000 1.580 129 c HN 0.316 nan 8.230 nan 0.000 0.481 130 M N 1.945 121.674 119.600 0.215 0.000 2.240 130 M HA 0.204 4.627 4.480 -0.095 0.000 0.333 130 M C 1.640 178.095 176.300 0.259 0.000 1.110 130 M CA 0.286 55.721 55.300 0.226 0.000 1.173 130 M CB 0.658 33.323 32.600 0.108 0.000 1.458 130 M HN 1.040 nan 8.290 nan 0.000 0.458 131 E N 1.618 122.017 120.200 0.332 0.000 2.070 131 E HA -0.181 4.112 4.350 -0.095 0.000 0.197 131 E C -0.641 175.914 176.600 -0.075 0.000 1.004 131 E CA 1.529 58.045 56.400 0.193 0.000 0.805 131 E CB 0.243 30.127 29.700 0.307 0.000 0.744 131 E HN 0.549 nan 8.360 nan 0.000 0.451 132 Y N 0.092 120.476 120.300 0.140 0.000 2.328 132 Y HA 0.397 4.891 4.550 -0.092 0.000 0.337 132 Y C -0.488 175.457 175.900 0.075 0.000 0.966 132 Y CA -0.601 57.553 58.100 0.090 0.000 1.136 132 Y CB 1.736 40.239 38.460 0.071 0.000 1.170 132 Y HN -0.052 nan 8.280 nan 0.000 0.470 133 E N 3.678 123.983 120.200 0.175 0.000 2.304 133 E HA 0.401 4.694 4.350 -0.095 0.000 0.277 133 E C -0.669 175.985 176.600 0.091 0.000 0.898 133 E CA -0.697 55.776 56.400 0.121 0.000 0.764 133 E CB 0.964 30.718 29.700 0.090 0.000 1.216 133 E HN 0.756 nan 8.360 nan 0.000 0.419 134 M N 3.268 122.914 119.600 0.077 0.000 2.206 134 M HA -0.306 4.116 4.480 -0.095 0.000 0.197 134 M C 0.805 177.141 176.300 0.060 0.000 0.375 134 M CA 1.210 56.543 55.300 0.054 0.000 0.410 134 M CB -1.733 30.884 32.600 0.030 0.000 1.204 134 M HN 1.005 nan 8.290 nan 0.000 0.932 135 G N -0.942 107.907 108.800 0.082 0.000 2.179 135 G HA2 -0.261 3.642 3.960 -0.095 0.000 0.260 135 G HA3 -0.261 3.642 3.960 -0.095 0.000 0.260 135 G C 0.007 174.971 174.900 0.106 0.000 0.977 135 G CA 0.695 45.846 45.100 0.085 0.000 0.641 135 G HN 0.437 nan 8.290 nan 0.000 0.533 136 K N -0.021 120.446 120.400 0.112 0.000 2.318 136 K HA 0.497 4.760 4.320 -0.095 0.000 0.249 136 K C -0.424 176.225 176.600 0.082 0.000 0.942 136 K CA -0.955 55.390 56.287 0.095 0.000 0.808 136 K CB 2.227 34.763 32.500 0.060 0.000 1.189 136 K HN 0.182 nan 8.250 nan 0.000 0.428 137 K N 2.755 123.163 120.400 0.013 0.000 2.262 137 K HA 0.092 4.355 4.320 -0.095 0.000 0.282 137 K C 0.551 177.068 176.600 -0.138 0.000 1.066 137 K CA -0.374 55.781 56.287 -0.221 0.000 0.901 137 K CB 0.583 32.929 32.500 -0.256 0.000 1.089 137 K HN 0.267 nan 8.250 nan 0.000 0.476 138 K N 1.897 122.221 120.400 -0.127 0.000 2.062 138 K HA -0.019 4.243 4.320 -0.095 0.000 0.205 138 K C 1.101 177.680 176.600 -0.034 0.000 1.051 138 K CA 0.743 57.008 56.287 -0.037 0.000 0.941 138 K CB -0.622 31.880 32.500 0.003 0.000 0.719 138 K HN 0.816 nan 8.250 nan 0.000 0.440 139 C N -1.163 118.100 119.300 -0.063 0.000 3.284 139 C HA 0.504 4.907 4.460 -0.095 0.000 0.348 139 C C -1.059 173.870 174.990 -0.101 0.000 1.448 139 C CA -1.242 57.739 59.018 -0.061 0.000 1.223 139 C CB 1.362 29.106 27.740 0.008 0.000 1.588 139 C HN 0.180 nan 8.230 nan 0.000 0.451 140 E N 0.871 121.000 120.200 -0.118 0.000 2.349 140 E HA 0.290 4.582 4.350 -0.095 0.000 0.265 140 E C -0.234 176.223 176.600 -0.237 0.000 1.064 140 E CA -0.183 56.127 56.400 -0.150 0.000 0.886 140 E CB 0.888 30.519 29.700 -0.116 0.000 1.036 140 E HN 0.661 nan 8.360 nan 0.000 0.413 141 R N 2.383 122.644 120.500 -0.398 0.000 2.343 141 R HA -0.015 4.268 4.340 -0.095 0.000 0.326 141 R C 0.024 176.006 176.300 -0.530 0.000 1.055 141 R CA 0.185 55.730 56.100 -0.925 0.000 0.961 141 R CB -0.069 29.740 30.300 -0.819 0.000 0.978 141 R HN 0.558 nan 8.270 nan 0.000 0.443 142 Y N 2.715 122.749 120.300 -0.444 0.000 2.481 142 Y HA 0.315 4.808 4.550 -0.095 0.000 0.247 142 Y C -0.782 175.405 175.900 0.479 0.000 1.151 142 Y CA -1.408 56.684 58.100 -0.013 0.000 1.238 142 Y CB -0.242 37.995 38.460 -0.371 0.000 1.179 142 Y HN 0.506 nan 8.280 nan 0.000 0.524 143 W N 0.960 122.313 121.300 0.088 0.000 2.894 143 W HA 0.935 5.536 4.660 -0.098 0.000 0.345 143 W C -1.204 175.412 176.519 0.162 0.000 1.152 143 W CA -1.692 55.773 57.345 0.201 0.000 1.089 143 W CB 0.939 30.392 29.460 -0.011 0.000 1.454 143 W HN -0.003 nan 8.180 nan 0.000 0.589 144 A N 0.607 123.631 122.820 0.339 0.000 2.479 144 A HA 0.737 5.000 4.320 -0.095 0.000 0.296 144 A C -0.839 176.942 177.584 0.329 0.000 1.121 144 A CA -0.848 51.308 52.037 0.198 0.000 0.743 144 A CB 1.622 20.698 19.000 0.126 0.000 1.323 144 A HN 0.605 nan 8.150 nan 0.000 0.415 145 E N 0.228 120.563 120.200 0.226 0.000 2.250 145 E HA 0.475 4.768 4.350 -0.095 0.000 0.265 145 E C -2.565 174.115 176.600 0.132 0.000 1.033 145 E CA -1.972 54.550 56.400 0.202 0.000 0.888 145 E CB 0.292 30.094 29.700 0.170 0.000 1.151 145 E HN 0.307 nan 8.360 nan 0.000 0.412 146 P HA 0.059 nan 4.420 nan 0.000 0.269 146 P C 0.683 178.021 177.300 0.064 0.000 1.209 146 P CA 0.968 64.117 63.100 0.081 0.000 0.776 146 P CB 0.402 32.144 31.700 0.070 0.000 0.876 147 G N 0.963 109.794 108.800 0.052 0.000 2.245 147 G HA2 -0.273 3.630 3.960 -0.095 0.000 0.264 147 G HA3 -0.273 3.630 3.960 -0.095 0.000 0.264 147 G C 0.185 175.105 174.900 0.033 0.000 0.985 147 G CA -0.005 45.118 45.100 0.038 0.000 0.625 147 G HN 0.564 nan 8.290 nan 0.000 0.536 148 E N -0.126 120.099 120.200 0.041 0.000 2.345 148 E HA 0.507 4.800 4.350 -0.095 0.000 0.259 148 E C 0.788 177.398 176.600 0.017 0.000 1.117 148 E CA -0.705 55.712 56.400 0.030 0.000 0.913 148 E CB 0.681 30.404 29.700 0.039 0.000 1.057 148 E HN 0.375 nan 8.360 nan 0.000 0.432 149 M N 2.866 122.466 119.600 -0.000 0.000 2.245 149 M HA -0.044 4.378 4.480 -0.095 0.000 0.344 149 M C 0.189 176.475 176.300 -0.024 0.000 1.170 149 M CA -0.412 54.879 55.300 -0.015 0.000 1.135 149 M CB 0.617 33.201 32.600 -0.028 0.000 1.574 149 M HN 0.386 nan 8.290 nan 0.000 0.452 150 Q N 4.686 124.468 119.800 -0.030 0.000 2.395 150 Q HA 0.171 4.454 4.340 -0.095 0.000 0.271 150 Q C -1.561 174.380 176.000 -0.100 0.000 1.026 150 Q CA 0.431 56.209 55.803 -0.042 0.000 0.900 150 Q CB 0.249 28.963 28.738 -0.041 0.000 1.266 150 Q HN 0.764 nan 8.270 nan 0.000 0.430 151 L N 1.545 122.686 121.223 -0.137 0.000 2.343 151 L HA 0.447 4.730 4.340 -0.095 0.000 0.275 151 L C 0.231 176.810 176.870 -0.486 0.000 1.056 151 L CA -0.509 54.136 54.840 -0.324 0.000 0.804 151 L CB 1.174 43.042 42.059 -0.318 0.000 1.203 151 L HN 0.688 nan 8.230 nan 0.000 0.440 152 E N 2.650 122.462 120.200 -0.647 0.000 2.218 152 E HA 0.436 4.729 4.350 -0.095 0.000 0.263 152 E C -1.654 174.588 176.600 -0.596 0.000 0.879 152 E CA -0.366 55.743 56.400 -0.486 0.000 0.762 152 E CB 1.884 31.447 29.700 -0.229 0.000 1.166 152 E HN 0.275 nan 8.360 nan 0.000 0.415 153 F N 2.000 122.017 119.950 0.112 0.000 2.434 153 F HA 0.444 4.917 4.527 -0.091 0.000 0.355 153 F C 1.145 177.083 175.800 0.229 0.000 1.115 153 F CA -0.476 57.633 58.000 0.182 0.000 1.010 153 F CB 1.460 40.623 39.000 0.270 0.000 1.234 153 F HN 0.759 nan 8.300 nan 0.000 0.439 154 G N 4.170 113.127 108.800 0.262 0.000 2.611 154 G HA2 -0.301 3.602 3.960 -0.095 0.000 0.301 154 G HA3 -0.301 3.602 3.960 -0.095 0.000 0.301 154 G C -1.438 173.509 174.900 0.078 0.000 1.233 154 G CA 0.074 45.280 45.100 0.177 0.000 0.993 154 G HN 0.508 nan 8.290 nan 0.000 0.553 155 P HA 0.224 nan 4.420 nan 0.000 0.245 155 P C 0.101 177.251 177.300 -0.249 0.000 1.212 155 P CA 0.457 63.444 63.100 -0.190 0.000 0.774 155 P CB -0.039 31.512 31.700 -0.249 0.000 0.999 156 F N 0.369 120.365 119.950 0.077 0.000 2.404 156 F HA 0.332 4.804 4.527 -0.092 0.000 0.339 156 F C 0.933 176.684 175.800 -0.082 0.000 1.105 156 F CA -0.418 57.575 58.000 -0.012 0.000 1.087 156 F CB 1.234 40.207 39.000 -0.044 0.000 1.143 156 F HN -0.296 nan 8.300 nan 0.000 0.491 157 S N 2.238 117.968 115.700 0.049 0.000 2.519 157 S HA 0.685 5.097 4.470 -0.095 0.000 0.309 157 S C -0.820 173.741 174.600 -0.066 0.000 1.100 157 S CA -0.732 57.440 58.200 -0.047 0.000 1.059 157 S CB 1.669 64.840 63.200 -0.050 0.000 1.008 157 S HN 0.305 nan 8.310 nan 0.000 0.478 158 V N 3.218 123.081 119.914 -0.085 0.000 2.604 158 V HA 0.837 4.900 4.120 -0.095 0.000 0.305 158 V C -0.063 176.051 176.094 0.033 0.000 1.043 158 V CA -0.567 61.704 62.300 -0.049 0.000 0.888 158 V CB 1.755 33.572 31.823 -0.010 0.000 0.995 158 V HN 0.983 nan 8.190 nan 0.000 0.429 159 S N 2.507 118.246 115.700 0.065 0.000 2.651 159 S HA 0.636 5.049 4.470 -0.095 0.000 0.279 159 S C -1.004 173.669 174.600 0.122 0.000 1.148 159 S CA -0.791 57.459 58.200 0.083 0.000 0.837 159 S CB 1.865 65.095 63.200 0.051 0.000 1.138 159 S HN 0.880 nan 8.310 nan 0.000 0.478 160 C N 1.361 120.736 119.300 0.124 0.000 2.301 160 C HA 0.575 4.978 4.460 -0.095 0.000 0.323 160 C C 1.351 176.401 174.990 0.099 0.000 1.265 160 C CA -0.312 58.787 59.018 0.134 0.000 1.503 160 C CB 0.063 27.904 27.740 0.169 0.000 2.195 160 C HN 1.161 nan 8.230 nan 0.000 0.477 161 E N 3.638 123.891 120.200 0.089 0.000 2.051 161 E HA 0.214 4.507 4.350 -0.095 0.000 0.189 161 E C 0.673 177.321 176.600 0.079 0.000 0.979 161 E CA 1.173 57.618 56.400 0.076 0.000 0.803 161 E CB 0.301 30.045 29.700 0.073 0.000 0.761 161 E HN 0.855 nan 8.360 nan 0.000 0.451 162 A N 0.243 123.117 122.820 0.090 0.000 2.569 162 A HA 0.570 4.833 4.320 -0.095 0.000 0.290 162 A C -1.391 176.244 177.584 0.085 0.000 1.136 162 A CA -0.572 51.516 52.037 0.085 0.000 0.710 162 A CB 1.801 20.857 19.000 0.093 0.000 1.303 162 A HN 0.163 nan 8.150 nan 0.000 0.413 163 E N 0.417 120.658 120.200 0.068 0.000 2.313 163 E HA 0.448 4.741 4.350 -0.095 0.000 0.280 163 E C -1.627 174.993 176.600 0.033 0.000 0.898 163 E CA -0.608 55.822 56.400 0.051 0.000 0.803 163 E CB 1.301 31.031 29.700 0.050 0.000 1.286 163 E HN 0.428 nan 8.360 nan 0.000 0.401 164 K N 3.471 123.884 120.400 0.023 0.000 2.240 164 K HA 0.298 4.561 4.320 -0.095 0.000 0.271 164 K C -0.874 175.715 176.600 -0.019 0.000 1.018 164 K CA -0.603 55.691 56.287 0.012 0.000 0.874 164 K CB 0.967 33.485 32.500 0.029 0.000 1.098 164 K HN 0.453 nan 8.250 nan 0.000 0.458 165 R N 4.291 124.771 120.500 -0.034 0.000 2.221 165 R HA 0.264 4.547 4.340 -0.095 0.000 0.327 165 R C -0.546 175.686 176.300 -0.112 0.000 1.033 165 R CA -0.225 55.833 56.100 -0.070 0.000 0.887 165 R CB 0.485 30.752 30.300 -0.055 0.000 1.057 165 R HN 0.635 nan 8.270 nan 0.000 0.455 166 K N 1.377 121.652 120.400 -0.209 0.000 2.307 166 K HA 0.204 4.467 4.320 -0.095 0.000 0.239 166 K C 0.744 177.161 176.600 -0.305 0.000 1.083 166 K CA -0.775 55.334 56.287 -0.297 0.000 0.913 166 K CB 1.341 33.520 32.500 -0.535 0.000 1.322 166 K HN 0.445 nan 8.250 nan 0.000 0.514 167 S N 0.646 116.164 115.700 -0.303 0.000 2.353 167 S HA -0.160 4.253 4.470 -0.095 0.000 0.222 167 S C 0.600 175.059 174.600 -0.234 0.000 1.035 167 S CA 2.213 60.285 58.200 -0.212 0.000 1.025 167 S CB -0.177 62.939 63.200 -0.139 0.000 0.902 167 S HN 0.562 nan 8.310 nan 0.000 0.440 168 D N -1.421 118.785 120.400 -0.323 0.000 2.469 168 D HA 0.267 4.850 4.640 -0.095 0.000 0.213 168 D C -0.330 175.704 176.300 -0.444 0.000 1.135 168 D CA -0.076 53.722 54.000 -0.336 0.000 0.834 168 D CB 0.787 41.442 40.800 -0.241 0.000 1.009 168 D HN 0.617 nan 8.370 nan 0.000 0.507 169 Y N -0.530 119.614 120.300 -0.259 0.000 2.689 169 Y HA 0.534 5.030 4.550 -0.091 0.000 0.333 169 Y C -1.414 174.445 175.900 -0.068 0.000 1.208 169 Y CA -2.028 55.966 58.100 -0.176 0.000 1.055 169 Y CB 0.662 39.119 38.460 -0.005 0.000 1.304 169 Y HN -0.184 nan 8.280 nan 0.000 0.455 170 I N 0.024 120.685 120.570 0.153 0.000 2.957 170 I HA 0.811 4.924 4.170 -0.095 0.000 0.310 170 I C -1.338 174.843 176.117 0.106 0.000 1.063 170 I CA -1.422 59.909 61.300 0.052 0.000 1.033 170 I CB 2.600 40.578 38.000 -0.036 0.000 1.230 170 I HN 0.629 nan 8.210 nan 0.000 0.447 171 I N 3.037 123.596 120.570 -0.017 0.000 2.447 171 I HA 0.476 4.589 4.170 -0.095 0.000 0.287 171 I C -0.449 175.620 176.117 -0.080 0.000 1.023 171 I CA -0.564 60.619 61.300 -0.194 0.000 1.083 171 I CB 1.646 39.432 38.000 -0.357 0.000 1.245 171 I HN 0.555 nan 8.210 nan 0.000 0.434 172 R N 3.771 124.238 120.500 -0.054 0.000 2.346 172 R HA 0.466 4.749 4.340 -0.095 0.000 0.311 172 R C -0.649 175.703 176.300 0.086 0.000 0.983 172 R CA -0.628 55.495 56.100 0.038 0.000 0.880 172 R CB 1.832 32.164 30.300 0.053 0.000 1.100 172 R HN 0.459 nan 8.270 nan 0.000 0.453 173 T N 5.123 119.746 114.554 0.114 0.000 2.891 173 T HA 0.287 4.580 4.350 -0.095 0.000 0.315 173 T C 0.327 175.059 174.700 0.053 0.000 1.054 173 T CA -0.398 61.748 62.100 0.078 0.000 0.958 173 T CB 0.024 68.983 68.868 0.151 0.000 1.008 173 T HN 0.212 nan 8.240 nan 0.000 0.521 174 L N 3.219 124.473 121.223 0.051 0.000 2.357 174 L HA 0.563 4.846 4.340 -0.095 0.000 0.273 174 L C 0.408 177.323 176.870 0.075 0.000 1.080 174 L CA -1.013 53.907 54.840 0.132 0.000 0.803 174 L CB 0.698 42.930 42.059 0.288 0.000 1.174 174 L HN 0.202 nan 8.230 nan 0.000 0.443 175 K N 2.709 123.162 120.400 0.088 0.000 2.413 175 K HA 0.504 4.766 4.320 -0.095 0.000 0.257 175 K C -1.118 175.525 176.600 0.071 0.000 0.946 175 K CA -0.515 55.816 56.287 0.073 0.000 0.823 175 K CB 2.446 34.985 32.500 0.064 0.000 1.109 175 K HN 0.319 nan 8.250 nan 0.000 0.427 176 V N 2.672 122.653 119.914 0.111 0.000 2.448 176 V HA 0.440 4.503 4.120 -0.095 0.000 0.295 176 V C -0.827 175.436 176.094 0.281 0.000 1.025 176 V CA -0.727 61.634 62.300 0.101 0.000 0.859 176 V CB 1.461 33.297 31.823 0.021 0.000 0.988 176 V HN 0.714 nan 8.190 nan 0.000 0.431 177 K N 5.471 125.970 120.400 0.165 0.000 2.244 177 K HA 0.444 4.707 4.320 -0.095 0.000 0.260 177 K C -0.951 175.661 176.600 0.020 0.000 0.951 177 K CA -0.550 55.821 56.287 0.139 0.000 0.826 177 K CB 1.525 34.058 32.500 0.055 0.000 1.108 177 K HN 0.661 nan 8.250 nan 0.000 0.433 178 F N 3.257 122.978 119.950 -0.381 0.000 2.126 178 F HA 0.244 4.716 4.527 -0.092 0.000 0.203 178 F C -0.055 175.466 175.800 -0.465 0.000 1.230 178 F CA -0.003 57.541 58.000 -0.759 0.000 1.271 178 F CB -0.138 37.879 39.000 -1.639 0.000 1.758 178 F HN 0.662 nan 8.300 nan 0.000 0.304 179 N N 0.301 118.444 118.700 -0.928 0.000 3.188 179 N HA 0.281 4.964 4.740 -0.095 0.000 0.279 179 N C -0.412 174.936 175.510 -0.270 0.000 1.213 179 N CA 0.636 53.259 53.050 -0.710 0.000 1.138 179 N CB 0.583 38.606 38.487 -0.774 0.000 1.417 179 N HN 0.412 nan 8.380 nan 0.000 0.526 180 S N -1.228 114.359 115.700 -0.188 0.000 2.691 180 S HA -0.265 4.148 4.470 -0.095 0.000 0.262 180 S C 0.117 174.727 174.600 0.018 0.000 1.284 180 S CA 1.151 59.307 58.200 -0.074 0.000 1.372 180 S CB -1.332 61.827 63.200 -0.068 0.000 1.693 180 S HN 0.887 nan 8.310 nan 0.000 0.647 181 E N 0.960 121.210 120.200 0.082 0.000 2.231 181 E HA 0.511 4.803 4.350 -0.095 0.000 0.277 181 E C -0.774 176.037 176.600 0.352 0.000 0.999 181 E CA -0.171 56.377 56.400 0.248 0.000 0.827 181 E CB 1.031 30.987 29.700 0.427 0.000 1.101 181 E HN 0.200 nan 8.360 nan 0.000 0.393 182 T N 3.999 118.734 114.554 0.301 0.000 2.848 182 T HA 0.469 4.762 4.350 -0.095 0.000 0.285 182 T C -0.563 174.273 174.700 0.227 0.000 0.995 182 T CA -0.667 61.602 62.100 0.282 0.000 0.970 182 T CB 1.099 70.059 68.868 0.154 0.000 0.976 182 T HN 0.395 nan 8.240 nan 0.000 0.441 183 R N 0.951 121.592 120.500 0.235 0.000 2.892 183 R HA 0.746 5.029 4.340 -0.095 0.000 0.265 183 R C -0.668 175.667 176.300 0.058 0.000 1.025 183 R CA -0.915 55.226 56.100 0.068 0.000 0.982 183 R CB 1.773 32.007 30.300 -0.110 0.000 1.185 183 R HN 0.465 nan 8.270 nan 0.000 0.484 184 T N 1.845 116.389 114.554 -0.017 0.000 2.779 184 T HA 0.503 4.796 4.350 -0.095 0.000 0.280 184 T C -0.647 173.944 174.700 -0.182 0.000 0.987 184 T CA -0.453 61.581 62.100 -0.109 0.000 0.966 184 T CB 0.869 69.638 68.868 -0.166 0.000 0.933 184 T HN 0.179 nan 8.240 nan 0.000 0.442 185 I N 2.901 123.371 120.570 -0.167 0.000 2.465 185 I HA 0.362 4.475 4.170 -0.095 0.000 0.291 185 I C -1.025 174.975 176.117 -0.195 0.000 1.014 185 I CA -0.832 60.426 61.300 -0.071 0.000 1.093 185 I CB 1.471 39.595 38.000 0.208 0.000 1.267 185 I HN 0.610 nan 8.210 nan 0.000 0.431 186 Y N 4.849 125.237 120.300 0.147 0.000 2.385 186 Y HA 0.403 4.894 4.550 -0.098 0.000 0.341 186 Y C 0.399 176.347 175.900 0.080 0.000 0.965 186 Y CA -0.394 57.734 58.100 0.048 0.000 1.180 186 Y CB 0.884 39.316 38.460 -0.046 0.000 1.139 186 Y HN 0.442 nan 8.280 nan 0.000 0.502 187 Q N 4.537 124.425 119.800 0.147 0.000 2.360 187 Q HA 0.311 4.594 4.340 -0.095 0.000 0.254 187 Q C -1.629 174.390 176.000 0.032 0.000 0.975 187 Q CA -0.679 55.221 55.803 0.160 0.000 0.912 187 Q CB 0.536 29.366 28.738 0.154 0.000 1.212 187 Q HN 0.575 nan 8.270 nan 0.000 0.452 188 F N 2.905 122.867 119.950 0.020 0.000 2.411 188 F HA 0.212 4.684 4.527 -0.093 0.000 0.355 188 F C 0.247 176.081 175.800 0.057 0.000 1.117 188 F CA -0.314 57.697 58.000 0.018 0.000 1.139 188 F CB 0.813 39.750 39.000 -0.104 0.000 1.120 188 F HN 0.544 nan 8.300 nan 0.000 0.493 189 H N 3.873 123.006 119.070 0.105 0.000 2.725 189 H HA 0.206 4.706 4.556 -0.094 0.000 0.283 189 H C -1.136 174.286 175.328 0.156 0.000 1.110 189 H CA -0.918 55.144 56.048 0.023 0.000 1.289 189 H CB 0.444 30.096 29.762 -0.183 0.000 1.400 189 H HN 0.626 nan 8.280 nan 0.000 0.493 190 Y N 4.591 125.082 120.300 0.318 0.000 2.496 190 Y HA 0.028 4.526 4.550 -0.087 0.000 0.334 190 Y C 0.279 176.325 175.900 0.244 0.000 1.080 190 Y CA 0.465 58.753 58.100 0.313 0.000 1.355 190 Y CB 0.382 39.035 38.460 0.320 0.000 1.193 190 Y HN 0.582 nan 8.280 nan 0.000 0.523 191 K N 4.308 124.643 120.400 -0.107 0.000 2.758 191 K HA 0.141 4.404 4.320 -0.095 0.000 0.208 191 K C -0.167 176.391 176.600 -0.070 0.000 1.091 191 K CA -0.061 56.186 56.287 -0.067 0.000 1.059 191 K CB 0.274 32.678 32.500 -0.159 0.000 0.801 191 K HN 0.474 nan 8.250 nan 0.000 0.470 192 N N 0.612 119.269 118.700 -0.071 0.000 2.581 192 N HA -0.025 4.658 4.740 -0.095 0.000 0.274 192 N C -1.582 174.081 175.510 0.255 0.000 1.629 192 N CA -0.444 52.617 53.050 0.018 0.000 0.884 192 N CB 0.371 38.790 38.487 -0.113 0.000 1.423 192 N HN 0.229 nan 8.380 nan 0.000 0.507 193 W N 3.713 125.178 121.300 0.275 0.000 2.368 193 W HA 0.279 4.884 4.660 -0.092 0.000 0.316 193 W C -1.975 174.623 176.519 0.132 0.000 1.375 193 W CA -0.895 56.625 57.345 0.291 0.000 1.261 193 W CB 0.526 30.108 29.460 0.203 0.000 1.298 193 W HN 0.226 nan 8.180 nan 0.000 0.539 194 P HA -0.138 nan 4.420 nan 0.000 0.265 194 P C 0.456 177.834 177.300 0.129 0.000 1.187 194 P CA 0.423 63.548 63.100 0.043 0.000 0.766 194 P CB 1.178 32.836 31.700 -0.069 0.000 0.820 195 D N 1.634 122.079 120.400 0.074 0.000 2.084 195 D HA -0.159 4.424 4.640 -0.095 0.000 0.231 195 D C 0.148 176.424 176.300 -0.040 0.000 1.023 195 D CA 1.439 55.440 54.000 0.001 0.000 0.934 195 D CB -0.258 40.538 40.800 -0.006 0.000 1.205 195 D HN 0.414 nan 8.370 nan 0.000 0.485 196 H N 0.239 119.346 119.070 0.061 0.000 2.539 196 H HA 0.466 4.963 4.556 -0.098 0.000 0.247 196 H C -1.038 174.302 175.328 0.019 0.000 1.363 196 H CA -0.453 55.621 56.048 0.043 0.000 1.371 196 H CB -0.005 29.777 29.762 0.034 0.000 1.438 196 H HN 0.155 nan 8.280 nan 0.000 0.523 197 D N 1.811 122.288 120.400 0.127 0.000 2.219 197 D HA -0.049 4.533 4.640 -0.095 0.000 0.191 197 D C 0.597 176.889 176.300 -0.013 0.000 1.272 197 D CA -0.354 53.673 54.000 0.046 0.000 0.873 197 D CB 0.614 41.434 40.800 0.035 0.000 1.730 197 D HN 0.192 nan 8.370 nan 0.000 0.519 198 V N 3.498 123.392 119.914 -0.033 0.000 2.446 198 V HA 0.302 4.365 4.120 -0.095 0.000 0.244 198 V C -1.271 174.775 176.094 -0.079 0.000 1.039 198 V CA 0.932 63.184 62.300 -0.081 0.000 1.045 198 V CB -0.912 30.857 31.823 -0.090 0.000 0.681 198 V HN 0.378 nan 8.190 nan 0.000 0.459 199 P HA -0.150 nan 4.420 nan 0.000 0.217 199 P C 2.044 179.318 177.300 -0.044 0.000 1.158 199 P CA 2.588 65.666 63.100 -0.036 0.000 0.887 199 P CB -0.222 31.468 31.700 -0.015 0.000 0.792 200 S N -1.263 114.412 115.700 -0.042 0.000 2.515 200 S HA -0.052 4.361 4.470 -0.095 0.000 0.231 200 S C 1.704 176.266 174.600 -0.062 0.000 0.987 200 S CA 1.254 59.429 58.200 -0.041 0.000 0.936 200 S CB -0.692 62.492 63.200 -0.026 0.000 0.766 200 S HN 0.303 nan 8.310 nan 0.000 0.528 201 S N 0.261 115.895 115.700 -0.110 0.000 2.540 201 S HA 0.282 4.694 4.470 -0.095 0.000 0.218 201 S C 1.460 175.957 174.600 -0.171 0.000 0.977 201 S CA -0.297 57.799 58.200 -0.173 0.000 0.918 201 S CB -0.392 62.599 63.200 -0.348 0.000 0.806 201 S HN 0.384 nan 8.310 nan 0.000 0.496 202 I N 2.490 122.986 120.570 -0.124 0.000 2.099 202 I HA -0.195 3.918 4.170 -0.095 0.000 0.239 202 I C 2.211 178.285 176.117 -0.072 0.000 1.066 202 I CA 1.743 62.977 61.300 -0.110 0.000 1.324 202 I CB -0.503 37.444 38.000 -0.088 0.000 1.037 202 I HN 0.206 nan 8.210 nan 0.000 0.401 203 D N 0.840 121.215 120.400 -0.042 0.000 2.104 203 D HA -0.138 4.444 4.640 -0.095 0.000 0.194 203 D C -0.502 175.833 176.300 0.057 0.000 0.994 203 D CA 1.582 55.579 54.000 -0.004 0.000 0.830 203 D CB -1.780 39.017 40.800 -0.006 0.000 0.959 203 D HN 0.320 nan 8.370 nan 0.000 0.452 204 P HA -0.087 nan 4.420 nan 0.000 0.217 204 P C 1.849 179.309 177.300 0.266 0.000 1.150 204 P CA 0.941 64.159 63.100 0.197 0.000 0.832 204 P CB 0.023 31.846 31.700 0.206 0.000 0.787 205 I N -0.857 119.754 120.570 0.069 0.000 2.439 205 I HA -0.164 3.949 4.170 -0.095 0.000 0.251 205 I C 2.555 178.721 176.117 0.082 0.000 1.139 205 I CA 0.967 62.236 61.300 -0.052 0.000 1.438 205 I CB -0.483 37.351 38.000 -0.277 0.000 1.085 205 I HN -0.148 nan 8.210 nan 0.000 0.427 206 L N 0.236 121.526 121.223 0.111 0.000 2.156 206 L HA -0.173 4.109 4.340 -0.095 0.000 0.208 206 L C 2.521 179.648 176.870 0.427 0.000 1.095 206 L CA 0.953 55.937 54.840 0.239 0.000 0.770 206 L CB -0.457 41.626 42.059 0.040 0.000 0.914 206 L HN 0.208 nan 8.230 nan 0.000 0.439 207 E N 0.936 121.332 120.200 0.328 0.000 2.051 207 E HA -0.257 4.036 4.350 -0.095 0.000 0.192 207 E C 2.033 178.909 176.600 0.460 0.000 0.991 207 E CA 1.237 57.874 56.400 0.396 0.000 0.799 207 E CB -0.228 29.686 29.700 0.356 0.000 0.748 207 E HN 0.263 nan 8.360 nan 0.000 0.449 208 L N 0.452 121.884 121.223 0.347 0.000 1.989 208 L HA -0.134 4.148 4.340 -0.095 0.000 0.211 208 L C 2.206 179.057 176.870 -0.031 0.000 1.071 208 L CA 1.866 56.704 54.840 -0.004 0.000 0.749 208 L CB -0.517 41.480 42.059 -0.105 0.000 0.890 208 L HN 0.297 nan 8.230 nan 0.000 0.431 209 I N -1.334 119.294 120.570 0.098 0.000 2.226 209 I HA -0.319 3.794 4.170 -0.095 0.000 0.245 209 I C 2.393 178.508 176.117 -0.003 0.000 1.100 209 I CA 1.631 62.972 61.300 0.068 0.000 1.374 209 I CB -0.691 37.475 38.000 0.277 0.000 1.057 209 I HN 0.637 nan 8.210 nan 0.000 0.413 210 W N 2.581 123.867 121.300 -0.024 0.000 2.358 210 W HA -0.260 4.342 4.660 -0.098 0.000 0.303 210 W C 2.053 178.529 176.519 -0.073 0.000 1.208 210 W CA 1.858 59.091 57.345 -0.188 0.000 1.274 210 W CB -0.520 28.968 29.460 0.047 0.000 1.138 210 W HN 0.216 nan 8.180 nan 0.000 0.515 211 D N 0.609 121.130 120.400 0.202 0.000 2.097 211 D HA -0.183 4.400 4.640 -0.095 0.000 0.195 211 D C 2.329 178.651 176.300 0.037 0.000 0.989 211 D CA 1.991 56.132 54.000 0.234 0.000 0.827 211 D CB -0.392 40.717 40.800 0.515 0.000 0.966 211 D HN 0.033 nan 8.370 nan 0.000 0.456 212 V N 1.341 121.055 119.914 -0.333 0.000 2.332 212 V HA -0.207 3.855 4.120 -0.095 0.000 0.248 212 V C 2.443 178.392 176.094 -0.241 0.000 1.055 212 V CA 1.429 63.370 62.300 -0.598 0.000 1.038 212 V CB -0.381 31.005 31.823 -0.728 0.000 0.651 212 V HN 0.160 nan 8.190 nan 0.000 0.450 213 R N -0.828 119.492 120.500 -0.300 0.000 2.316 213 R HA -0.013 4.269 4.340 -0.095 0.000 0.202 213 R C 2.003 178.096 176.300 -0.344 0.000 1.029 213 R CA 0.819 56.724 56.100 -0.325 0.000 1.018 213 R CB -1.474 28.545 30.300 -0.468 0.000 0.888 213 R HN 0.512 nan 8.270 nan 0.000 0.471 214 C N -0.504 118.609 119.300 -0.312 0.000 2.468 214 C HA 0.018 4.421 4.460 -0.095 0.000 0.277 214 C C 1.988 176.850 174.990 -0.214 0.000 1.400 214 C CA 0.066 58.886 59.018 -0.331 0.000 1.770 214 C CB -0.869 26.686 27.740 -0.308 0.000 1.905 214 C HN 0.383 nan 8.230 nan 0.000 0.519 215 Y N -0.067 120.125 120.300 -0.181 0.000 2.347 215 Y HA 0.102 4.596 4.550 -0.093 0.000 0.294 215 Y C 1.534 177.378 175.900 -0.092 0.000 1.117 215 Y CA 0.825 58.856 58.100 -0.114 0.000 1.184 215 Y CB 0.000 38.431 38.460 -0.048 0.000 1.047 215 Y HN 0.298 nan 8.280 nan 0.000 0.546 216 Q N 0.659 120.486 119.800 0.046 0.000 2.294 216 Q HA 0.156 4.439 4.340 -0.095 0.000 0.264 216 Q C -0.124 175.825 176.000 -0.085 0.000 0.992 216 Q CA -0.205 55.589 55.803 -0.015 0.000 0.747 216 Q CB 1.359 30.102 28.738 0.008 0.000 1.262 216 Q HN 0.534 nan 8.270 nan 0.000 0.452 217 E N 1.834 121.972 120.200 -0.103 0.000 2.385 217 E HA 0.008 4.301 4.350 -0.095 0.000 0.194 217 E C -0.224 176.332 176.600 -0.072 0.000 1.013 217 E CA 0.737 57.062 56.400 -0.125 0.000 0.866 217 E CB 0.313 29.925 29.700 -0.146 0.000 0.832 217 E HN 0.621 nan 8.360 nan 0.000 0.500 218 D N -0.305 120.058 120.400 -0.062 0.000 2.784 218 D HA 0.133 4.716 4.640 -0.095 0.000 0.256 218 D C -0.276 176.029 176.300 0.009 0.000 1.129 218 D CA -0.756 53.237 54.000 -0.011 0.000 1.102 218 D CB 0.029 40.732 40.800 -0.161 0.000 1.330 218 D HN -0.229 nan 8.370 nan 0.000 0.626 219 D N -1.013 119.412 120.400 0.041 0.000 2.525 219 D HA 0.097 4.679 4.640 -0.095 0.000 0.229 219 D C 1.194 177.470 176.300 -0.041 0.000 1.202 219 D CA 0.162 54.145 54.000 -0.029 0.000 0.828 219 D CB 0.202 40.994 40.800 -0.013 0.000 1.008 219 D HN 0.353 nan 8.370 nan 0.000 0.493 220 S N -0.529 115.145 115.700 -0.042 0.000 2.402 220 S HA -0.109 4.304 4.470 -0.095 0.000 0.233 220 S C 1.097 175.678 174.600 -0.031 0.000 1.030 220 S CA 0.656 58.831 58.200 -0.041 0.000 1.003 220 S CB -0.428 62.743 63.200 -0.047 0.000 0.813 220 S HN 0.183 nan 8.310 nan 0.000 0.477 221 V N -3.438 116.460 119.914 -0.027 0.000 3.078 221 V HA 0.728 4.791 4.120 -0.095 0.000 0.311 221 V C -3.416 172.670 176.094 -0.013 0.000 1.138 221 V CA -3.212 59.086 62.300 -0.004 0.000 1.007 221 V CB 1.502 33.326 31.823 0.003 0.000 1.045 221 V HN -0.111 nan 8.190 nan 0.000 0.432 222 P HA 0.471 nan 4.420 nan 0.000 0.275 222 P C -0.646 176.653 177.300 -0.002 0.000 1.227 222 P CA -0.021 63.087 63.100 0.012 0.000 0.781 222 P CB 0.504 32.261 31.700 0.094 0.000 0.906 223 I N 2.370 122.936 120.570 -0.007 0.000 2.331 223 I HA 0.203 4.316 4.170 -0.095 0.000 0.292 223 I C 0.306 176.454 176.117 0.051 0.000 0.998 223 I CA -0.619 60.698 61.300 0.029 0.000 1.267 223 I CB 1.007 39.043 38.000 0.061 0.000 1.386 223 I HN 0.331 nan 8.210 nan 0.000 0.476 224 C N 8.551 127.858 119.300 0.012 0.000 2.285 224 C HA 0.608 5.010 4.460 -0.095 0.000 0.335 224 C C -0.053 174.970 174.990 0.055 0.000 1.267 224 C CA -0.405 58.605 59.018 -0.014 0.000 1.762 224 C CB -1.064 26.601 27.740 -0.126 0.000 2.365 224 C HN 0.619 nan 8.230 nan 0.000 0.527 225 I N 8.026 128.627 120.570 0.052 0.000 2.509 225 I HA 0.610 4.722 4.170 -0.095 0.000 0.293 225 I C -0.019 176.138 176.117 0.066 0.000 1.020 225 I CA -0.150 61.170 61.300 0.033 0.000 1.088 225 I CB 1.731 39.721 38.000 -0.017 0.000 1.267 225 I HN 0.844 nan 8.210 nan 0.000 0.430 226 H N 3.685 122.724 119.070 -0.052 0.000 2.887 226 H HA 0.440 4.934 4.556 -0.103 0.000 0.290 226 H C -1.272 174.008 175.328 -0.080 0.000 1.429 226 H CA -0.662 55.345 56.048 -0.069 0.000 1.137 226 H CB 1.642 31.372 29.762 -0.053 0.000 1.824 226 H HN 0.787 nan 8.280 nan 0.000 0.520 227 c N 0.033 118.578 118.600 -0.092 0.000 3.347 227 c HA 0.393 4.906 4.570 -0.095 0.000 0.136 227 c C 1.849 176.015 174.090 0.126 0.000 2.677 227 c CA 1.525 57.787 56.329 -0.112 0.000 0.851 227 c CB 0.551 42.942 42.510 -0.197 0.000 1.376 227 c HN 0.870 nan 8.230 nan 0.000 0.674 228 S N 0.052 115.785 115.700 0.056 0.000 2.942 228 S HA 0.450 4.863 4.470 -0.095 0.000 0.220 228 S C 1.759 176.464 174.600 0.175 0.000 0.945 228 S CA 1.155 59.422 58.200 0.111 0.000 0.851 228 S CB -0.245 63.025 63.200 0.117 0.000 0.820 228 S HN 1.048 nan 8.310 nan 0.000 0.624 229 A N 0.025 122.948 122.820 0.170 0.000 2.081 229 A HA 0.488 4.751 4.320 -0.095 0.000 0.214 229 A C 1.530 179.140 177.584 0.043 0.000 1.158 229 A CA 1.071 53.216 52.037 0.180 0.000 0.724 229 A CB -0.903 18.060 19.000 -0.062 0.000 0.826 229 A HN 1.499 nan 8.150 nan 0.000 0.463 230 G N -2.485 106.314 108.800 -0.000 0.000 2.182 230 G HA2 -0.261 3.641 3.960 -0.095 0.000 0.248 230 G HA3 -0.261 3.641 3.960 -0.095 0.000 0.248 230 G C 0.453 175.306 174.900 -0.078 0.000 1.042 230 G CA 0.406 45.486 45.100 -0.033 0.000 0.775 230 G HN 0.654 nan 8.290 nan 0.000 0.501 231 C N -1.966 117.279 119.300 -0.092 0.000 2.794 231 C HA 0.549 4.951 4.460 -0.095 0.000 0.443 231 C C 2.937 177.870 174.990 -0.094 0.000 1.484 231 C CA 1.164 60.122 59.018 -0.100 0.000 2.501 231 C CB -0.365 27.310 27.740 -0.107 0.000 2.715 231 C HN 0.789 nan 8.230 nan 0.000 0.570 232 G N 1.324 110.057 108.800 -0.112 0.000 2.770 232 G HA2 -0.114 3.789 3.960 -0.095 0.000 0.212 232 G HA3 -0.114 3.789 3.960 -0.095 0.000 0.212 232 G C 1.477 176.297 174.900 -0.134 0.000 1.357 232 G CA 0.532 45.567 45.100 -0.108 0.000 0.837 232 G HN 0.528 nan 8.290 nan 0.000 0.610 233 R N -0.272 120.070 120.500 -0.263 0.000 2.127 233 R HA -0.061 4.221 4.340 -0.095 0.000 0.238 233 R C 2.800 178.976 176.300 -0.206 0.000 1.134 233 R CA 1.580 57.453 56.100 -0.377 0.000 0.975 233 R CB -0.756 28.993 30.300 -0.919 0.000 0.865 233 R HN 0.326 nan 8.270 nan 0.000 0.447 234 T N 0.035 114.478 114.554 -0.184 0.000 2.720 234 T HA -0.131 4.162 4.350 -0.095 0.000 0.268 234 T C 1.911 176.545 174.700 -0.110 0.000 1.037 234 T CA 1.625 63.645 62.100 -0.134 0.000 1.144 234 T CB -0.431 68.371 68.868 -0.110 0.000 0.864 234 T HN 0.567 nan 8.240 nan 0.000 0.444 235 G N 0.676 109.422 108.800 -0.090 0.000 2.408 235 G HA2 -0.123 3.779 3.960 -0.095 0.000 0.217 235 G HA3 -0.123 3.779 3.960 -0.095 0.000 0.217 235 G C 1.703 176.581 174.900 -0.038 0.000 1.150 235 G CA 0.619 45.677 45.100 -0.070 0.000 0.776 235 G HN 0.424 nan 8.290 nan 0.000 0.542 236 V N 1.214 121.129 119.914 0.000 0.000 2.287 236 V HA -0.183 3.880 4.120 -0.095 0.000 0.248 236 V C 2.782 178.894 176.094 0.031 0.000 1.053 236 V CA 1.676 64.008 62.300 0.052 0.000 1.027 236 V CB -0.358 31.563 31.823 0.163 0.000 0.646 236 V HN 0.405 nan 8.190 nan 0.000 0.447 237 I N -0.861 119.716 120.570 0.011 0.000 2.202 237 I HA -0.237 3.876 4.170 -0.095 0.000 0.242 237 I C 2.604 178.663 176.117 -0.096 0.000 1.091 237 I CA 1.364 62.654 61.300 -0.018 0.000 1.368 237 I CB -0.551 37.431 38.000 -0.029 0.000 1.058 237 I HN 0.349 nan 8.210 nan 0.000 0.410 238 C N 0.904 120.077 119.300 -0.212 0.000 2.413 238 C HA -0.165 4.237 4.460 -0.095 0.000 0.276 238 C C 3.232 178.068 174.990 -0.256 0.000 1.236 238 C CA 0.993 59.719 59.018 -0.486 0.000 1.735 238 C CB -1.287 26.119 27.740 -0.556 0.000 2.031 238 C HN 0.604 nan 8.230 nan 0.000 0.474 239 A N 0.443 123.209 122.820 -0.090 0.000 1.883 239 A HA -0.137 4.126 4.320 -0.095 0.000 0.217 239 A C 2.030 179.701 177.584 0.146 0.000 1.186 239 A CA 1.774 53.846 52.037 0.057 0.000 0.624 239 A CB -0.616 18.421 19.000 0.061 0.000 0.822 239 A HN 0.616 nan 8.150 nan 0.000 0.444 240 I N -0.415 120.210 120.570 0.092 0.000 2.202 240 I HA -0.222 3.891 4.170 -0.095 0.000 0.242 240 I C 2.414 178.649 176.117 0.196 0.000 1.091 240 I CA 1.753 63.122 61.300 0.115 0.000 1.368 240 I CB -0.411 37.630 38.000 0.068 0.000 1.058 240 I HN 0.463 nan 8.210 nan 0.000 0.410 241 D N 0.424 120.935 120.400 0.184 0.000 2.117 241 D HA -0.273 4.309 4.640 -0.095 0.000 0.197 241 D C 2.188 178.669 176.300 0.302 0.000 0.987 241 D CA 1.415 55.572 54.000 0.262 0.000 0.829 241 D CB -0.056 40.869 40.800 0.208 0.000 0.961 241 D HN 0.331 nan 8.370 nan 0.000 0.460 242 Y N 1.730 122.127 120.300 0.163 0.000 2.128 242 Y HA -0.221 4.283 4.550 -0.076 0.000 0.284 242 Y C 2.472 178.465 175.900 0.155 0.000 1.154 242 Y CA 2.405 60.624 58.100 0.198 0.000 1.149 242 Y CB -0.750 37.800 38.460 0.150 0.000 0.976 242 Y HN -0.068 nan 8.280 nan 0.000 0.505 243 T N 0.070 114.714 114.554 0.150 0.000 2.720 243 T HA -0.245 4.048 4.350 -0.095 0.000 0.268 243 T C 1.475 176.154 174.700 -0.035 0.000 1.037 243 T CA 1.514 63.623 62.100 0.014 0.000 1.144 243 T CB -0.717 68.250 68.868 0.165 0.000 0.864 243 T HN 0.587 nan 8.240 nan 0.000 0.444 244 W N 1.777 123.022 121.300 -0.092 0.000 2.363 244 W HA -0.018 4.580 4.660 -0.103 0.000 0.296 244 W C 1.951 178.385 176.519 -0.141 0.000 1.212 244 W CA 0.792 58.081 57.345 -0.093 0.000 1.260 244 W CB -0.647 28.807 29.460 -0.010 0.000 1.131 244 W HN 0.179 nan 8.180 nan 0.000 0.530 245 M N -0.211 119.433 119.600 0.073 0.000 2.159 245 M HA -0.197 4.225 4.480 -0.095 0.000 0.263 245 M C 2.182 178.360 176.300 -0.204 0.000 1.063 245 M CA 1.349 56.592 55.300 -0.095 0.000 1.110 245 M CB -1.583 30.922 32.600 -0.158 0.000 1.374 245 M HN 0.024 nan 8.290 nan 0.000 0.411 246 L N -0.393 120.635 121.223 -0.325 0.000 2.046 246 L HA -0.218 4.065 4.340 -0.095 0.000 0.208 246 L C 2.462 179.176 176.870 -0.260 0.000 1.077 246 L CA 0.981 55.609 54.840 -0.354 0.000 0.747 246 L CB -0.648 41.140 42.059 -0.453 0.000 0.896 246 L HN 0.267 nan 8.230 nan 0.000 0.432 247 L N -0.337 120.746 121.223 -0.234 0.000 2.017 247 L HA -0.231 4.051 4.340 -0.095 0.000 0.208 247 L C 2.644 179.469 176.870 -0.076 0.000 1.073 247 L CA 1.493 56.201 54.840 -0.220 0.000 0.745 247 L CB -0.417 41.513 42.059 -0.215 0.000 0.894 247 L HN 0.210 nan 8.230 nan 0.000 0.432 248 K N -0.524 119.894 120.400 0.029 0.000 2.097 248 K HA -0.194 4.069 4.320 -0.095 0.000 0.205 248 K C 1.502 178.102 176.600 0.001 0.000 1.050 248 K CA 1.348 57.656 56.287 0.035 0.000 0.938 248 K CB -0.149 32.360 32.500 0.016 0.000 0.718 248 K HN 0.131 nan 8.250 nan 0.000 0.442 249 D N -0.144 120.243 120.400 -0.021 0.000 2.349 249 D HA -0.007 4.576 4.640 -0.095 0.000 0.224 249 D C 0.502 176.783 176.300 -0.032 0.000 1.029 249 D CA 0.590 54.594 54.000 0.006 0.000 0.879 249 D CB 0.054 40.849 40.800 -0.008 0.000 0.906 249 D HN 0.311 nan 8.370 nan 0.000 0.528 250 G N 0.955 109.712 108.800 -0.070 0.000 2.295 250 G HA2 -0.285 3.618 3.960 -0.095 0.000 0.287 250 G HA3 -0.285 3.618 3.960 -0.095 0.000 0.287 250 G C 0.566 175.411 174.900 -0.091 0.000 1.055 250 G CA 0.482 45.531 45.100 -0.085 0.000 0.922 250 G HN 0.392 nan 8.290 nan 0.000 0.503 251 I N 0.212 120.707 120.570 -0.125 0.000 3.833 251 I HA 0.338 4.451 4.170 -0.095 0.000 0.328 251 I C 0.790 176.830 176.117 -0.128 0.000 1.554 251 I CA -1.134 60.103 61.300 -0.104 0.000 1.116 251 I CB 0.215 38.164 38.000 -0.085 0.000 1.182 251 I HN 0.190 nan 8.210 nan 0.000 0.459 252 I N 5.449 125.893 120.570 -0.209 0.000 2.742 252 I HA 0.046 4.159 4.170 -0.095 0.000 0.287 252 I C -1.712 174.364 176.117 -0.067 0.000 1.186 252 I CA -0.937 60.212 61.300 -0.251 0.000 1.417 252 I CB -0.235 37.487 38.000 -0.464 0.000 1.377 252 I HN 0.104 nan 8.210 nan 0.000 0.556 253 P HA 0.158 nan 4.420 nan 0.000 0.274 253 P C -0.259 177.142 177.300 0.168 0.000 1.246 253 P CA -0.540 62.634 63.100 0.124 0.000 0.795 253 P CB 0.924 32.731 31.700 0.179 0.000 1.006 254 E N 0.955 121.240 120.200 0.141 0.000 2.415 254 E HA -0.006 4.287 4.350 -0.095 0.000 0.262 254 E C 0.323 177.043 176.600 0.200 0.000 1.038 254 E CA 0.060 56.553 56.400 0.155 0.000 0.921 254 E CB -0.205 29.563 29.700 0.113 0.000 0.950 254 E HN 0.384 nan 8.360 nan 0.000 0.438 255 N N 1.602 120.440 118.700 0.229 0.000 2.735 255 N HA -0.264 4.419 4.740 -0.095 0.000 0.248 255 N C -0.544 175.136 175.510 0.283 0.000 1.083 255 N CA 0.659 53.851 53.050 0.238 0.000 0.703 255 N CB -1.544 37.036 38.487 0.154 0.000 1.005 255 N HN 0.358 nan 8.380 nan 0.000 0.550 256 F N 1.603 121.663 119.950 0.184 0.000 2.602 256 F HA 0.151 4.620 4.527 -0.097 0.000 0.367 256 F C 0.792 176.722 175.800 0.216 0.000 1.126 256 F CA 0.260 58.342 58.000 0.138 0.000 1.321 256 F CB 0.629 39.646 39.000 0.027 0.000 1.094 256 F HN 0.054 nan 8.300 nan 0.000 0.594 257 S N 5.068 120.436 115.700 -0.553 0.000 2.614 257 S HA 0.440 4.853 4.470 -0.095 0.000 0.288 257 S C 0.199 174.575 174.600 -0.373 0.000 1.137 257 S CA -0.810 57.255 58.200 -0.226 0.000 0.992 257 S CB 1.362 64.581 63.200 0.033 0.000 1.026 257 S HN 0.559 nan 8.310 nan 0.000 0.486 258 V N 5.401 125.272 119.914 -0.071 0.000 2.427 258 V HA -0.041 4.022 4.120 -0.095 0.000 0.248 258 V C 1.892 178.126 176.094 0.233 0.000 1.051 258 V CA 2.196 64.523 62.300 0.046 0.000 1.048 258 V CB -0.971 30.965 31.823 0.188 0.000 0.666 258 V HN 0.916 nan 8.190 nan 0.000 0.456 259 F N 1.248 121.332 119.950 0.223 0.000 2.069 259 F HA -0.228 4.257 4.527 -0.069 0.000 0.298 259 F C 2.585 178.471 175.800 0.142 0.000 1.113 259 F CA 2.182 60.354 58.000 0.288 0.000 1.214 259 F CB -0.233 38.900 39.000 0.222 0.000 0.978 259 F HN 0.085 nan 8.300 nan 0.000 0.474 260 S N 0.601 116.482 115.700 0.302 0.000 2.383 260 S HA -0.156 4.257 4.470 -0.095 0.000 0.227 260 S C 1.820 176.433 174.600 0.022 0.000 1.026 260 S CA 1.159 59.447 58.200 0.147 0.000 0.981 260 S CB -0.627 62.654 63.200 0.135 0.000 0.818 260 S HN 0.406 nan 8.310 nan 0.000 0.472 261 L N 2.122 123.331 121.223 -0.023 0.000 2.012 261 L HA -0.064 4.219 4.340 -0.095 0.000 0.210 261 L C 1.828 178.702 176.870 0.006 0.000 1.073 261 L CA 1.687 56.525 54.840 -0.004 0.000 0.748 261 L CB -0.632 41.435 42.059 0.014 0.000 0.891 261 L HN 0.185 nan 8.230 nan 0.000 0.431 262 I N -0.388 120.200 120.570 0.029 0.000 2.226 262 I HA -0.233 3.879 4.170 -0.095 0.000 0.245 262 I C 2.699 178.785 176.117 -0.052 0.000 1.100 262 I CA 1.258 62.573 61.300 0.025 0.000 1.374 262 I CB -1.301 36.775 38.000 0.126 0.000 1.057 262 I HN 0.371 nan 8.210 nan 0.000 0.413 263 R N 0.613 121.038 120.500 -0.125 0.000 2.096 263 R HA -0.160 4.123 4.340 -0.095 0.000 0.235 263 R C 2.116 178.401 176.300 -0.025 0.000 1.127 263 R CA 1.123 57.151 56.100 -0.120 0.000 0.968 263 R CB -0.154 30.046 30.300 -0.167 0.000 0.861 263 R HN 0.500 nan 8.270 nan 0.000 0.440 264 E N 0.202 120.397 120.200 -0.009 0.000 2.077 264 E HA -0.151 4.142 4.350 -0.095 0.000 0.193 264 E C 1.997 178.603 176.600 0.010 0.000 0.989 264 E CA 1.254 57.662 56.400 0.014 0.000 0.800 264 E CB 0.009 29.712 29.700 0.005 0.000 0.746 264 E HN 0.291 nan 8.360 nan 0.000 0.452 265 M N -0.120 119.467 119.600 -0.023 0.000 2.349 265 M HA -0.036 4.386 4.480 -0.095 0.000 0.266 265 M C 2.001 178.305 176.300 0.007 0.000 1.076 265 M CA 0.948 56.231 55.300 -0.028 0.000 1.126 265 M CB -0.060 32.500 32.600 -0.066 0.000 1.392 265 M HN -0.038 nan 8.290 nan 0.000 0.440 266 R N 0.193 120.696 120.500 0.005 0.000 2.285 266 R HA -0.067 4.216 4.340 -0.095 0.000 0.213 266 R C 2.071 178.422 176.300 0.085 0.000 1.068 266 R CA 1.616 57.724 56.100 0.013 0.000 1.004 266 R CB -0.415 29.870 30.300 -0.024 0.000 0.873 266 R HN 0.475 nan 8.270 nan 0.000 0.467 267 T N -2.734 111.890 114.554 0.118 0.000 3.113 267 T HA -0.007 4.286 4.350 -0.095 0.000 0.256 267 T C 1.520 176.440 174.700 0.367 0.000 1.131 267 T CA 0.544 62.753 62.100 0.182 0.000 1.074 267 T CB 0.232 69.242 68.868 0.235 0.000 0.944 267 T HN 0.255 nan 8.240 nan 0.000 0.516 268 Q N -0.153 119.838 119.800 0.318 0.000 2.391 268 Q HA 0.347 4.630 4.340 -0.095 0.000 0.243 268 Q C 0.672 176.732 176.000 0.099 0.000 0.874 268 Q CA -0.048 55.919 55.803 0.273 0.000 0.950 268 Q CB 0.735 29.550 28.738 0.129 0.000 1.103 268 Q HN 0.272 nan 8.270 nan 0.000 0.544 269 R N 1.698 122.174 120.500 -0.041 0.000 2.515 269 R HA 0.287 4.570 4.340 -0.095 0.000 0.291 269 R C -2.922 173.166 176.300 -0.353 0.000 1.046 269 R CA -2.186 53.723 56.100 -0.319 0.000 0.914 269 R CB 1.407 31.589 30.300 -0.198 0.000 1.191 269 R HN -0.165 nan 8.270 nan 0.000 0.435 270 P HA 0.029 nan 4.420 nan 0.000 0.269 270 P C -0.727 176.457 177.300 -0.194 0.000 1.209 270 P CA 0.325 63.210 63.100 -0.359 0.000 0.776 270 P CB 0.890 32.327 31.700 -0.439 0.000 0.876 271 S N -1.743 113.888 115.700 -0.116 0.000 3.445 271 S HA -0.186 4.227 4.470 -0.095 0.000 0.319 271 S C 0.482 175.046 174.600 -0.060 0.000 1.209 271 S CA 0.299 58.449 58.200 -0.085 0.000 0.934 271 S CB -1.919 61.224 63.200 -0.096 0.000 0.999 271 S HN 0.455 nan 8.310 nan 0.000 0.582 272 L N 2.236 123.423 121.223 -0.061 0.000 2.615 272 L HA 0.246 4.529 4.340 -0.095 0.000 0.271 272 L C 0.652 177.539 176.870 0.028 0.000 1.183 272 L CA 0.950 55.767 54.840 -0.039 0.000 0.933 272 L CB -0.162 41.868 42.059 -0.048 0.000 1.199 272 L HN 0.424 nan 8.230 nan 0.000 0.487 273 V N 4.672 124.608 119.914 0.037 0.000 3.434 273 V HA -0.233 3.830 4.120 -0.095 0.000 0.459 273 V C 0.983 177.193 176.094 0.193 0.000 0.681 273 V CA 0.498 62.860 62.300 0.104 0.000 1.967 273 V CB -1.308 30.630 31.823 0.192 0.000 2.417 273 V HN 0.943 nan 8.190 nan 0.000 0.495 274 Q N 1.216 121.083 119.800 0.112 0.000 2.376 274 Q HA 0.122 4.405 4.340 -0.095 0.000 0.206 274 Q C 1.038 177.182 176.000 0.239 0.000 0.921 274 Q CA 1.184 57.082 55.803 0.159 0.000 0.911 274 Q CB 0.891 29.638 28.738 0.015 0.000 1.032 274 Q HN 1.032 nan 8.270 nan 0.000 0.510 275 T N -3.851 110.708 114.554 0.008 0.000 2.916 275 T HA 0.169 4.462 4.350 -0.095 0.000 0.292 275 T C 0.546 174.809 174.700 -0.730 0.000 1.064 275 T CA -0.854 61.166 62.100 -0.134 0.000 1.011 275 T CB 2.206 71.049 68.868 -0.042 0.000 1.152 275 T HN 0.018 nan 8.240 nan 0.000 0.510 276 Q N 0.102 119.537 119.800 -0.608 0.000 2.124 276 Q HA -0.187 4.095 4.340 -0.095 0.000 0.202 276 Q C 1.516 177.293 176.000 -0.372 0.000 0.977 276 Q CA 2.045 57.469 55.803 -0.631 0.000 0.850 276 Q CB -0.146 28.504 28.738 -0.146 0.000 0.901 276 Q HN 0.816 nan 8.270 nan 0.000 0.429 277 E N 0.644 120.714 120.200 -0.216 0.000 2.077 277 E HA -0.201 4.092 4.350 -0.095 0.000 0.193 277 E C 2.015 178.541 176.600 -0.123 0.000 0.989 277 E CA 1.591 57.911 56.400 -0.132 0.000 0.800 277 E CB -0.096 29.607 29.700 0.004 0.000 0.746 277 E HN 0.461 nan 8.360 nan 0.000 0.452 278 Q N -0.841 118.898 119.800 -0.101 0.000 2.124 278 Q HA -0.181 4.102 4.340 -0.095 0.000 0.202 278 Q C 1.889 177.839 176.000 -0.083 0.000 0.977 278 Q CA 1.291 57.076 55.803 -0.030 0.000 0.850 278 Q CB -0.259 28.473 28.738 -0.009 0.000 0.901 278 Q HN 0.350 nan 8.270 nan 0.000 0.429 279 Y N 1.979 122.053 120.300 -0.375 0.000 2.145 279 Y HA -0.213 4.271 4.550 -0.111 0.000 0.286 279 Y C 1.809 177.545 175.900 -0.274 0.000 1.145 279 Y CA 1.697 59.604 58.100 -0.323 0.000 1.148 279 Y CB -0.009 38.122 38.460 -0.547 0.000 0.981 279 Y HN 0.084 nan 8.280 nan 0.000 0.507 280 E N -0.496 119.417 120.200 -0.478 0.000 2.110 280 E HA -0.223 4.069 4.350 -0.095 0.000 0.193 280 E C 2.043 178.439 176.600 -0.340 0.000 0.988 280 E CA 1.143 57.095 56.400 -0.747 0.000 0.804 280 E CB -0.366 28.871 29.700 -0.772 0.000 0.745 280 E HN 0.371 nan 8.360 nan 0.000 0.458 281 L N 0.781 121.876 121.223 -0.215 0.000 2.017 281 L HA -0.167 4.115 4.340 -0.095 0.000 0.208 281 L C 2.219 179.027 176.870 -0.103 0.000 1.073 281 L CA 1.497 56.261 54.840 -0.127 0.000 0.745 281 L CB -0.579 41.436 42.059 -0.074 0.000 0.894 281 L HN -0.048 nan 8.230 nan 0.000 0.432 282 V N -0.992 118.861 119.914 -0.102 0.000 2.287 282 V HA -0.348 3.714 4.120 -0.095 0.000 0.248 282 V C 2.315 178.367 176.094 -0.071 0.000 1.053 282 V CA 2.145 64.404 62.300 -0.068 0.000 1.027 282 V CB -0.987 30.806 31.823 -0.050 0.000 0.646 282 V HN 0.614 nan 8.190 nan 0.000 0.447 283 Y N 1.762 121.917 120.300 -0.241 0.000 2.128 283 Y HA -0.253 4.236 4.550 -0.101 0.000 0.284 283 Y C 2.590 178.466 175.900 -0.040 0.000 1.154 283 Y CA 2.187 60.210 58.100 -0.127 0.000 1.149 283 Y CB -0.292 38.100 38.460 -0.112 0.000 0.976 283 Y HN 0.294 nan 8.280 nan 0.000 0.505 284 N N 0.302 119.035 118.700 0.054 0.000 2.188 284 N HA -0.152 4.530 4.740 -0.095 0.000 0.184 284 N C 1.943 177.402 175.510 -0.085 0.000 1.018 284 N CA 1.314 54.369 53.050 0.007 0.000 0.858 284 N CB -0.677 37.824 38.487 0.024 0.000 0.989 284 N HN 0.518 nan 8.380 nan 0.000 0.426 285 A N 0.853 123.616 122.820 -0.096 0.000 1.898 285 A HA -0.056 4.207 4.320 -0.095 0.000 0.216 285 A C 2.533 180.040 177.584 -0.128 0.000 1.181 285 A CA 1.111 53.080 52.037 -0.113 0.000 0.620 285 A CB -0.714 18.227 19.000 -0.098 0.000 0.819 285 A HN 0.092 nan 8.150 nan 0.000 0.442 286 V N -0.246 119.597 119.914 -0.118 0.000 2.295 286 V HA -0.233 3.829 4.120 -0.095 0.000 0.246 286 V C 2.494 178.529 176.094 -0.098 0.000 1.049 286 V CA 1.964 64.211 62.300 -0.089 0.000 1.024 286 V CB -0.771 30.998 31.823 -0.090 0.000 0.648 286 V HN 0.596 nan 8.190 nan 0.000 0.447 287 L N 0.594 121.698 121.223 -0.198 0.000 2.042 287 L HA -0.180 4.102 4.340 -0.095 0.000 0.210 287 L C 2.442 179.308 176.870 -0.007 0.000 1.076 287 L CA 2.452 57.222 54.840 -0.116 0.000 0.749 287 L CB -0.764 41.190 42.059 -0.176 0.000 0.893 287 L HN 0.430 nan 8.230 nan 0.000 0.432 288 E N -0.349 119.815 120.200 -0.060 0.000 2.110 288 E HA -0.213 4.080 4.350 -0.095 0.000 0.193 288 E C 2.109 178.647 176.600 -0.103 0.000 0.988 288 E CA 1.726 58.083 56.400 -0.072 0.000 0.804 288 E CB -0.487 29.149 29.700 -0.105 0.000 0.745 288 E HN 0.591 nan 8.360 nan 0.000 0.458 289 L N -0.602 120.530 121.223 -0.151 0.000 2.141 289 L HA -0.094 4.189 4.340 -0.095 0.000 0.209 289 L C 2.092 178.892 176.870 -0.116 0.000 1.094 289 L CA 0.683 55.354 54.840 -0.283 0.000 0.763 289 L CB -0.362 41.434 42.059 -0.437 0.000 0.908 289 L HN 0.152 nan 8.230 nan 0.000 0.437 290 F N 0.647 120.471 119.950 -0.210 0.000 2.186 290 F HA -0.181 4.287 4.527 -0.098 0.000 0.299 290 F C 2.459 178.210 175.800 -0.083 0.000 1.090 290 F CA 1.287 59.200 58.000 -0.145 0.000 1.307 290 F CB -0.364 38.600 39.000 -0.061 0.000 1.019 290 F HN -0.060 nan 8.300 nan 0.000 0.489 291 K N -0.240 120.226 120.400 0.109 0.000 2.057 291 K HA -0.106 4.156 4.320 -0.095 0.000 0.206 291 K C 2.152 178.746 176.600 -0.009 0.000 1.050 291 K CA 1.146 57.460 56.287 0.044 0.000 0.935 291 K CB -0.180 32.335 32.500 0.025 0.000 0.715 291 K HN 0.185 nan 8.250 nan 0.000 0.439 292 R N 0.621 121.092 120.500 -0.050 0.000 2.092 292 R HA -0.140 4.143 4.340 -0.095 0.000 0.231 292 R C 2.382 178.661 176.300 -0.035 0.000 1.119 292 R CA 1.176 57.244 56.100 -0.055 0.000 0.970 292 R CB -0.148 30.092 30.300 -0.099 0.000 0.864 292 R HN 0.112 nan 8.270 nan 0.000 0.440 293 Q N 0.745 120.501 119.800 -0.073 0.000 2.119 293 Q HA -0.110 4.173 4.340 -0.095 0.000 0.201 293 Q C 1.904 177.874 176.000 -0.050 0.000 0.972 293 Q CA 1.416 57.177 55.803 -0.070 0.000 0.847 293 Q CB -0.055 28.574 28.738 -0.181 0.000 0.903 293 Q HN 0.092 nan 8.270 nan 0.000 0.433 294 M N 0.272 119.846 119.600 -0.044 0.000 2.159 294 M HA -0.129 4.293 4.480 -0.095 0.000 0.263 294 M C 0.853 177.151 176.300 -0.003 0.000 1.063 294 M CA 1.639 56.929 55.300 -0.017 0.000 1.110 294 M CB -0.283 32.322 32.600 0.008 0.000 1.374 294 M HN 0.138 nan 8.290 nan 0.000 0.411 295 D N -0.854 119.545 120.400 -0.003 0.000 2.144 295 D HA -0.116 4.466 4.640 -0.095 0.000 0.200 295 D C 2.119 178.427 176.300 0.013 0.000 0.978 295 D CA 1.348 55.350 54.000 0.003 0.000 0.833 295 D CB -0.299 40.501 40.800 -0.001 0.000 0.961 295 D HN 0.259 nan 8.370 nan 0.000 0.470 296 V N 1.351 121.275 119.914 0.018 0.000 2.295 296 V HA -0.211 3.852 4.120 -0.095 0.000 0.246 296 V C 2.563 178.676 176.094 0.031 0.000 1.049 296 V CA 1.059 63.379 62.300 0.032 0.000 1.024 296 V CB -0.334 31.517 31.823 0.046 0.000 0.648 296 V HN 0.170 nan 8.190 nan 0.000 0.447 297 I N -0.292 120.291 120.570 0.021 0.000 2.163 297 I HA -0.301 3.812 4.170 -0.095 0.000 0.243 297 I C 2.772 178.928 176.117 0.064 0.000 1.085 297 I CA 1.833 63.153 61.300 0.033 0.000 1.347 297 I CB -0.430 37.580 38.000 0.017 0.000 1.044 297 I HN 0.226 nan 8.210 nan 0.000 0.408 298 R N 0.456 120.982 120.500 0.043 0.000 2.081 298 R HA -0.155 4.127 4.340 -0.095 0.000 0.235 298 R C 1.971 178.307 176.300 0.059 0.000 1.131 298 R CA 1.468 57.592 56.100 0.039 0.000 0.960 298 R CB -0.338 29.963 30.300 0.001 0.000 0.856 298 R HN 0.356 nan 8.270 nan 0.000 0.436 299 D N 0.559 120.986 120.400 0.046 0.000 2.144 299 D HA -0.121 4.461 4.640 -0.095 0.000 0.199 299 D C 1.551 177.886 176.300 0.059 0.000 0.984 299 D CA 1.261 55.287 54.000 0.044 0.000 0.834 299 D CB 0.069 40.888 40.800 0.031 0.000 0.955 299 D HN 0.206 nan 8.370 nan 0.000 0.465 300 K N -0.176 120.261 120.400 0.062 0.000 2.228 300 K HA -0.071 4.191 4.320 -0.095 0.000 0.202 300 K C 1.056 177.692 176.600 0.060 0.000 1.051 300 K CA 0.001 56.318 56.287 0.049 0.000 0.960 300 K CB -0.048 32.471 32.500 0.032 0.000 0.743 300 K HN 0.234 nan 8.250 nan 0.000 0.458 301 H N 1.865 120.936 119.070 0.002 0.000 3.237 301 H HA -0.020 4.478 4.556 -0.096 0.000 0.270 301 H C -0.453 174.876 175.328 0.002 0.000 0.900 301 H CA 0.534 56.582 56.048 0.001 0.000 1.415 301 H CB 0.182 29.945 29.762 0.001 0.000 1.484 301 H HN 0.002 nan 8.280 nan 0.000 0.540 302 S N 0.000 115.576 115.700 -0.206 0.000 2.498 302 S HA 0.000 4.413 4.470 -0.095 0.000 0.327 302 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 302 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 302 S HN 0.000 nan 8.310 nan 0.000 0.517