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 3c1z_1_B DATA FIRST_RESID 7 DATA SEQUENCE VPQELIEKIK LISPGTELRK ALDDIINANF GALIFLVDDP KKYEDVIQGG DATA SEQUENCE FWLDTDFSAE KLYELSKMDG AIVLSEDITK IYYANVHLVP DPTIPTGETG DATA SEQUENCE TRHRTAERLA KQTGKVVIAV SRRRNIISLY YKNYKYVVNQ VDFLISKVTQ DATA SEQUENCE AISTLEKYKD NFNKLLSELE VLELENRVTL ADVVRTLAKG FELLRIVEEI DATA SEQUENCE RPYIVELGEE GRLARMQLRE LTEDVDDLLV LLIMDYSSEE VEEETAQNIL DATA SEQUENCE QDFITRREPS PISISRVLGY DVQQAAQLDD VLVSARGYRL LKTVARIPLS DATA SEQUENCE IGYNVVRMFK TLDQISKASV EDLKKVEGIG EKRARAISES ISSLKHRKT 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.034 176.094 -0.100 0.000 1.182 7 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 7 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 8 P HA -0.003 nan 4.420 nan 0.000 0.264 8 P C 0.776 177.986 177.300 -0.150 0.000 1.173 8 P CA 0.321 63.323 63.100 -0.164 0.000 0.761 8 P CB 0.726 32.243 31.700 -0.304 0.000 0.794 9 Q N 3.303 123.053 119.800 -0.083 0.000 2.124 9 Q HA -0.221 4.122 4.340 0.005 0.000 0.202 9 Q C 1.786 177.747 176.000 -0.065 0.000 0.977 9 Q CA 2.191 57.952 55.803 -0.069 0.000 0.850 9 Q CB -0.483 28.233 28.738 -0.037 0.000 0.901 9 Q HN 0.675 nan 8.270 nan 0.000 0.429 10 E N -0.600 119.584 120.200 -0.028 0.000 2.160 10 E HA -0.229 4.124 4.350 0.005 0.000 0.195 10 E C 1.811 178.427 176.600 0.027 0.000 0.991 10 E CA 1.415 57.845 56.400 0.049 0.000 0.810 10 E CB -0.498 29.296 29.700 0.157 0.000 0.742 10 E HN 0.399 nan 8.360 nan 0.000 0.466 11 L N 1.140 122.318 121.223 -0.074 0.000 2.131 11 L HA 0.057 4.400 4.340 0.005 0.000 0.206 11 L C 2.269 179.007 176.870 -0.220 0.000 1.087 11 L CA 1.169 55.928 54.840 -0.134 0.000 0.767 11 L CB -0.136 41.744 42.059 -0.299 0.000 0.917 11 L HN 0.152 nan 8.230 nan 0.000 0.441 12 I N -0.487 119.958 120.570 -0.210 0.000 2.335 12 I HA -0.230 3.943 4.170 0.005 0.000 0.251 12 I C 2.244 178.248 176.117 -0.189 0.000 1.129 12 I CA 0.875 62.043 61.300 -0.220 0.000 1.402 12 I CB -0.469 37.436 38.000 -0.159 0.000 1.069 12 I HN 0.303 nan 8.210 nan 0.000 0.424 13 E N 1.025 121.133 120.200 -0.155 0.000 2.072 13 E HA -0.137 4.216 4.350 0.005 0.000 0.190 13 E C 2.152 178.644 176.600 -0.180 0.000 0.982 13 E CA 0.856 57.173 56.400 -0.140 0.000 0.803 13 E CB -0.109 29.528 29.700 -0.105 0.000 0.755 13 E HN 0.388 nan 8.360 nan 0.000 0.453 14 K N 0.845 121.099 120.400 -0.242 0.000 2.097 14 K HA -0.055 4.268 4.320 0.005 0.000 0.206 14 K C 2.098 178.563 176.600 -0.226 0.000 1.049 14 K CA 0.491 56.603 56.287 -0.290 0.000 0.933 14 K CB -0.359 31.862 32.500 -0.464 0.000 0.717 14 K HN 0.156 nan 8.250 nan 0.000 0.442 15 I N 1.669 122.090 120.570 -0.247 0.000 2.335 15 I HA -0.235 3.939 4.170 0.005 0.000 0.251 15 I C 1.905 177.919 176.117 -0.172 0.000 1.129 15 I CA 1.245 62.395 61.300 -0.250 0.000 1.402 15 I CB -0.769 36.979 38.000 -0.421 0.000 1.069 15 I HN 0.191 nan 8.210 nan 0.000 0.424 16 K N 0.584 120.890 120.400 -0.157 0.000 2.147 16 K HA -0.111 4.212 4.320 0.005 0.000 0.205 16 K C 2.138 178.678 176.600 -0.100 0.000 1.049 16 K CA 0.902 57.121 56.287 -0.114 0.000 0.936 16 K CB -0.158 32.280 32.500 -0.103 0.000 0.722 16 K HN 0.304 nan 8.250 nan 0.000 0.446 17 L N 0.938 122.090 121.223 -0.119 0.000 2.127 17 L HA -0.153 4.190 4.340 0.005 0.000 0.211 17 L C 1.965 178.781 176.870 -0.090 0.000 1.089 17 L CA 1.130 55.900 54.840 -0.116 0.000 0.757 17 L CB -0.408 41.568 42.059 -0.139 0.000 0.899 17 L HN 0.300 nan 8.230 nan 0.000 0.434 18 I N -4.815 115.712 120.570 -0.072 0.000 3.816 18 I HA 0.269 4.442 4.170 0.005 0.000 0.334 18 I C 0.211 176.317 176.117 -0.018 0.000 1.551 18 I CA -0.366 60.914 61.300 -0.034 0.000 1.153 18 I CB 0.298 38.289 38.000 -0.015 0.000 1.197 18 I HN -0.122 nan 8.210 nan 0.000 0.439 19 S N 2.463 118.144 115.700 -0.031 0.000 2.610 19 S HA 0.405 4.878 4.470 0.005 0.000 0.273 19 S C -2.323 172.277 174.600 -0.001 0.000 1.274 19 S CA -0.829 57.361 58.200 -0.016 0.000 1.023 19 S CB 0.636 63.817 63.200 -0.032 0.000 0.962 19 S HN 0.138 nan 8.310 nan 0.000 0.523 20 P HA 0.148 nan 4.420 nan 0.000 0.260 20 P C 0.904 178.209 177.300 0.008 0.000 1.172 20 P CA 1.127 64.237 63.100 0.016 0.000 0.760 20 P CB 0.134 31.849 31.700 0.024 0.000 0.773 21 G N 1.721 110.526 108.800 0.009 0.000 2.481 21 G HA2 -0.174 3.789 3.960 0.005 0.000 0.200 21 G HA3 -0.174 3.789 3.960 0.005 0.000 0.200 21 G C 0.333 175.237 174.900 0.007 0.000 1.012 21 G CA 0.119 45.222 45.100 0.005 0.000 0.676 21 G HN 0.762 nan 8.290 nan 0.000 0.488 22 T N -0.489 114.068 114.554 0.004 0.000 2.868 22 T HA 0.593 4.946 4.350 0.005 0.000 0.292 22 T C 1.047 175.770 174.700 0.039 0.000 1.028 22 T CA 0.753 62.857 62.100 0.006 0.000 1.059 22 T CB 2.139 70.995 68.868 -0.020 0.000 0.991 22 T HN 0.029 nan 8.240 nan 0.000 0.531 23 E N 0.095 120.336 120.200 0.069 0.000 2.110 23 E HA -0.040 4.313 4.350 0.005 0.000 0.193 23 E C 1.731 178.464 176.600 0.221 0.000 0.988 23 E CA 0.726 57.221 56.400 0.157 0.000 0.804 23 E CB -0.475 29.384 29.700 0.265 0.000 0.745 23 E HN 0.654 nan 8.360 nan 0.000 0.458 24 L N 0.419 121.725 121.223 0.139 0.000 2.056 24 L HA -0.086 4.257 4.340 0.005 0.000 0.207 24 L C 2.198 179.135 176.870 0.111 0.000 1.078 24 L CA 1.675 56.597 54.840 0.137 0.000 0.749 24 L CB -0.398 41.616 42.059 -0.074 0.000 0.901 24 L HN -0.027 nan 8.230 nan 0.000 0.433 25 R N 0.309 120.846 120.500 0.061 0.000 2.115 25 R HA -0.166 4.177 4.340 0.005 0.000 0.230 25 R C 2.306 178.642 176.300 0.059 0.000 1.111 25 R CA 1.843 57.974 56.100 0.051 0.000 0.976 25 R CB -0.545 29.772 30.300 0.028 0.000 0.870 25 R HN 0.498 nan 8.270 nan 0.000 0.445 26 K N -0.510 119.927 120.400 0.062 0.000 2.057 26 K HA -0.072 4.251 4.320 0.005 0.000 0.207 26 K C 1.779 178.409 176.600 0.050 0.000 1.049 26 K CA 1.458 57.770 56.287 0.042 0.000 0.931 26 K CB -0.219 32.301 32.500 0.034 0.000 0.714 26 K HN 0.221 nan 8.250 nan 0.000 0.440 27 A N 1.207 124.088 122.820 0.100 0.000 1.898 27 A HA -0.075 4.248 4.320 0.005 0.000 0.216 27 A C 2.097 179.774 177.584 0.155 0.000 1.181 27 A CA 1.102 53.221 52.037 0.136 0.000 0.620 27 A CB -0.542 18.579 19.000 0.201 0.000 0.819 27 A HN 0.307 nan 8.150 nan 0.000 0.442 28 L N -0.404 120.898 121.223 0.130 0.000 2.083 28 L HA -0.194 4.149 4.340 0.005 0.000 0.209 28 L C 2.072 178.997 176.870 0.092 0.000 1.083 28 L CA 1.344 56.253 54.840 0.116 0.000 0.752 28 L CB -0.683 41.431 42.059 0.092 0.000 0.899 28 L HN 0.313 nan 8.230 nan 0.000 0.433 29 D N 0.113 120.552 120.400 0.065 0.000 2.097 29 D HA -0.190 4.453 4.640 0.005 0.000 0.195 29 D C 1.799 178.115 176.300 0.026 0.000 0.989 29 D CA 1.298 55.321 54.000 0.038 0.000 0.827 29 D CB -0.211 40.602 40.800 0.020 0.000 0.966 29 D HN 0.295 nan 8.370 nan 0.000 0.456 30 D N 0.350 120.763 120.400 0.022 0.000 2.144 30 D HA -0.102 4.541 4.640 0.005 0.000 0.199 30 D C 2.205 178.578 176.300 0.122 0.000 0.984 30 D CA 0.265 54.257 54.000 -0.014 0.000 0.834 30 D CB -0.001 40.682 40.800 -0.195 0.000 0.955 30 D HN 0.173 nan 8.370 nan 0.000 0.465 31 I N 1.112 121.809 120.570 0.212 0.000 2.179 31 I HA -0.215 3.958 4.170 0.005 0.000 0.242 31 I C 2.588 178.725 176.117 0.034 0.000 1.088 31 I CA 0.773 62.188 61.300 0.192 0.000 1.357 31 I CB -0.977 37.146 38.000 0.206 0.000 1.051 31 I HN 0.029 nan 8.210 nan 0.000 0.409 32 I N 0.868 121.463 120.570 0.041 0.000 2.163 32 I HA -0.345 3.829 4.170 0.005 0.000 0.243 32 I C 2.334 178.429 176.117 -0.036 0.000 1.085 32 I CA 1.729 63.036 61.300 0.013 0.000 1.347 32 I CB -0.499 37.517 38.000 0.026 0.000 1.044 32 I HN 0.280 nan 8.210 nan 0.000 0.408 33 N N 0.974 119.647 118.700 -0.045 0.000 2.166 33 N HA -0.145 4.598 4.740 0.005 0.000 0.186 33 N C 1.606 177.030 175.510 -0.142 0.000 1.019 33 N CA 1.512 54.520 53.050 -0.070 0.000 0.856 33 N CB -0.062 38.389 38.487 -0.060 0.000 0.993 33 N HN 0.342 nan 8.380 nan 0.000 0.426 34 A N -0.320 122.342 122.820 -0.264 0.000 2.208 34 A HA 0.087 4.410 4.320 0.005 0.000 0.209 34 A C 0.510 177.743 177.584 -0.585 0.000 1.161 34 A CA 0.321 52.004 52.037 -0.591 0.000 0.782 34 A CB -0.181 18.081 19.000 -1.230 0.000 0.816 34 A HN 0.450 nan 8.150 nan 0.000 0.477 35 N N -1.505 117.029 118.700 -0.277 0.000 2.741 35 N HA -0.145 4.598 4.740 0.005 0.000 0.250 35 N C -0.879 174.667 175.510 0.061 0.000 1.115 35 N CA 1.030 54.031 53.050 -0.082 0.000 0.724 35 N CB -1.569 36.899 38.487 -0.033 0.000 1.090 35 N HN 0.394 nan 8.380 nan 0.000 0.558 36 F N 0.870 120.835 119.950 0.027 0.000 2.370 36 F HA 0.606 5.136 4.527 0.005 0.000 0.324 36 F C 1.825 177.634 175.800 0.014 0.000 1.116 36 F CA -0.648 57.350 58.000 -0.004 0.000 1.123 36 F CB 0.232 39.197 39.000 -0.058 0.000 1.238 36 F HN -0.062 nan 8.300 nan 0.000 0.536 37 G N -0.463 108.463 108.800 0.210 0.000 2.532 37 G HA2 0.701 4.664 3.960 0.005 0.000 0.291 37 G HA3 0.701 4.664 3.960 0.005 0.000 0.291 37 G C -1.629 173.338 174.900 0.111 0.000 1.349 37 G CA -0.342 44.836 45.100 0.129 0.000 1.038 37 G HN 0.935 nan 8.290 nan 0.000 0.518 38 A N -1.412 121.452 122.820 0.073 0.000 2.577 38 A HA 0.585 4.908 4.320 0.005 0.000 0.297 38 A C -1.975 175.625 177.584 0.028 0.000 1.060 38 A CA -0.414 51.660 52.037 0.062 0.000 0.697 38 A CB 1.797 20.852 19.000 0.091 0.000 1.281 38 A HN 1.453 nan 8.150 nan 0.000 0.402 39 L N 3.499 124.738 121.223 0.027 0.000 2.504 39 L HA 0.655 4.998 4.340 0.005 0.000 0.265 39 L C -1.664 175.239 176.870 0.056 0.000 0.975 39 L CA -0.271 54.575 54.840 0.010 0.000 0.864 39 L CB 1.274 43.316 42.059 -0.029 0.000 1.212 39 L HN 0.577 nan 8.230 nan 0.000 0.416 40 I N 4.777 125.400 120.570 0.088 0.000 2.378 40 I HA 0.373 4.547 4.170 0.005 0.000 0.291 40 I C -0.768 175.473 176.117 0.207 0.000 0.992 40 I CA -0.554 60.827 61.300 0.134 0.000 1.154 40 I CB 1.412 39.479 38.000 0.111 0.000 1.315 40 I HN 0.437 nan 8.210 nan 0.000 0.448 41 F N 7.658 127.621 119.950 0.022 0.000 2.426 41 F HA 0.559 5.089 4.527 0.005 0.000 0.348 41 F C -1.060 174.741 175.800 0.002 0.000 1.124 41 F CA -1.485 56.514 58.000 -0.002 0.000 1.008 41 F CB 1.270 40.254 39.000 -0.026 0.000 1.139 41 F HN 0.150 nan 8.300 nan 0.000 0.452 42 L N 7.621 128.803 121.223 -0.068 0.000 2.262 42 L HA 0.562 4.905 4.340 0.005 0.000 0.288 42 L C -0.299 176.309 176.870 -0.437 0.000 1.035 42 L CA -0.581 54.135 54.840 -0.207 0.000 0.820 42 L CB 0.973 42.979 42.059 -0.088 0.000 1.204 42 L HN 0.492 nan 8.230 nan 0.000 0.424 43 V N -0.579 119.073 119.914 -0.436 0.000 3.141 43 V HA 0.708 4.831 4.120 0.005 0.000 0.312 43 V C -0.117 175.940 176.094 -0.061 0.000 1.157 43 V CA -0.587 61.462 62.300 -0.419 0.000 1.041 43 V CB 2.364 33.698 31.823 -0.814 0.000 1.071 43 V HN 0.467 nan 8.190 nan 0.000 0.441 44 D N -0.150 120.260 120.400 0.016 0.000 2.431 44 D HA 0.181 4.824 4.640 0.005 0.000 0.235 44 D C -0.210 176.147 176.300 0.095 0.000 0.980 44 D CA 1.228 55.288 54.000 0.100 0.000 0.912 44 D CB 0.595 41.446 40.800 0.085 0.000 1.056 44 D HN 0.831 nan 8.370 nan 0.000 0.494 45 D N -0.203 120.258 120.400 0.101 0.000 2.446 45 D HA 0.228 4.871 4.640 0.005 0.000 0.251 45 D C -1.980 174.387 176.300 0.112 0.000 1.137 45 D CA -2.105 51.929 54.000 0.056 0.000 0.890 45 D CB 1.960 42.800 40.800 0.066 0.000 1.071 45 D HN -0.188 nan 8.370 nan 0.000 0.528 46 P HA -0.156 nan 4.420 nan 0.000 0.217 46 P C 0.852 178.267 177.300 0.192 0.000 1.148 46 P CA 1.170 64.331 63.100 0.101 0.000 0.828 46 P CB 0.280 31.943 31.700 -0.061 0.000 0.783 47 K N -0.401 120.032 120.400 0.055 0.000 2.280 47 K HA -0.100 4.224 4.320 0.005 0.000 0.202 47 K C 1.616 178.210 176.600 -0.010 0.000 1.047 47 K CA 0.891 57.180 56.287 0.004 0.000 0.942 47 K CB -0.163 32.307 32.500 -0.050 0.000 0.739 47 K HN 0.103 nan 8.250 nan 0.000 0.457 48 K N -0.080 120.296 120.400 -0.040 0.000 2.418 48 K HA -0.024 4.299 4.320 0.005 0.000 0.195 48 K C 0.824 177.177 176.600 -0.412 0.000 1.035 48 K CA 0.948 57.086 56.287 -0.248 0.000 1.003 48 K CB 0.220 32.494 32.500 -0.377 0.000 0.793 48 K HN 0.299 nan 8.250 nan 0.000 0.494 49 Y N 0.631 120.966 120.300 0.059 0.000 2.531 49 Y HA 0.189 4.742 4.550 0.005 0.000 0.249 49 Y C 1.441 177.378 175.900 0.062 0.000 1.168 49 Y CA -0.371 57.791 58.100 0.103 0.000 1.226 49 Y CB 0.333 38.926 38.460 0.222 0.000 1.177 49 Y HN 0.055 nan 8.280 nan 0.000 0.527 50 E N 0.598 120.869 120.200 0.118 0.000 2.284 50 E HA -0.238 4.115 4.350 0.005 0.000 0.200 50 E C 0.771 177.389 176.600 0.029 0.000 1.008 50 E CA 1.542 57.974 56.400 0.054 0.000 0.829 50 E CB -0.006 29.707 29.700 0.022 0.000 0.744 50 E HN 0.532 nan 8.360 nan 0.000 0.491 51 D N -0.122 120.297 120.400 0.032 0.000 2.183 51 D HA -0.109 4.534 4.640 0.005 0.000 0.203 51 D C 1.949 178.264 176.300 0.025 0.000 0.969 51 D CA 1.076 55.084 54.000 0.015 0.000 0.842 51 D CB 0.123 40.922 40.800 -0.000 0.000 0.957 51 D HN 0.234 nan 8.370 nan 0.000 0.484 52 V N -1.576 118.379 119.914 0.068 0.000 3.647 52 V HA 0.280 4.403 4.120 0.005 0.000 0.279 52 V C 0.744 176.845 176.094 0.011 0.000 1.314 52 V CA -0.105 62.220 62.300 0.041 0.000 1.125 52 V CB -0.229 31.636 31.823 0.071 0.000 0.907 52 V HN -0.072 nan 8.190 nan 0.000 0.434 53 I N 1.635 122.213 120.570 0.013 0.000 2.382 53 I HA 0.514 4.687 4.170 0.005 0.000 0.286 53 I C -0.496 175.574 176.117 -0.079 0.000 1.002 53 I CA -0.188 61.070 61.300 -0.070 0.000 1.135 53 I CB 1.646 39.534 38.000 -0.187 0.000 1.288 53 I HN 0.251 nan 8.210 nan 0.000 0.448 54 Q N 3.994 123.770 119.800 -0.040 0.000 2.377 54 Q HA 0.650 4.994 4.340 0.005 0.000 0.271 54 Q C 0.486 176.502 176.000 0.026 0.000 1.077 54 Q CA -0.544 55.259 55.803 0.000 0.000 0.820 54 Q CB 2.601 31.357 28.738 0.029 0.000 1.347 54 Q HN 0.856 nan 8.270 nan 0.000 0.444 55 G N 1.244 110.054 108.800 0.017 0.000 2.564 55 G HA2 -0.062 3.901 3.960 0.005 0.000 0.273 55 G HA3 -0.062 3.901 3.960 0.005 0.000 0.273 55 G C 0.436 175.300 174.900 -0.061 0.000 1.242 55 G CA -0.071 45.025 45.100 -0.006 0.000 0.951 55 G HN 1.510 nan 8.290 nan 0.000 0.564 56 G N -2.369 106.318 108.800 -0.189 0.000 2.697 56 G HA2 0.258 4.221 3.960 0.005 0.000 0.240 56 G HA3 0.258 4.221 3.960 0.005 0.000 0.240 56 G C -0.199 174.492 174.900 -0.349 0.000 1.346 56 G CA 0.423 45.375 45.100 -0.247 0.000 0.887 56 G HN 1.735 nan 8.290 nan 0.000 0.569 57 F N -0.740 119.352 119.950 0.236 0.000 2.532 57 F HA 0.562 5.092 4.527 0.005 0.000 0.321 57 F C 0.430 176.414 175.800 0.307 0.000 1.089 57 F CA -0.741 57.397 58.000 0.231 0.000 0.926 57 F CB 1.775 40.842 39.000 0.113 0.000 1.168 57 F HN 0.666 nan 8.300 nan 0.000 0.459 58 W N 5.472 126.902 121.300 0.216 0.000 2.332 58 W HA 0.330 4.993 4.660 0.005 0.000 0.306 58 W C -1.004 175.503 176.519 -0.019 0.000 1.149 58 W CA -0.548 56.740 57.345 -0.095 0.000 1.271 58 W CB 1.122 30.515 29.460 -0.111 0.000 1.243 58 W HN 0.510 nan 8.180 nan 0.000 0.459 59 L N 4.355 125.174 121.223 -0.674 0.000 2.435 59 L HA 0.044 4.388 4.340 0.005 0.000 0.195 59 L C 0.966 177.385 176.870 -0.752 0.000 1.072 59 L CA 1.081 55.602 54.840 -0.532 0.000 0.833 59 L CB -1.305 40.575 42.059 -0.299 0.000 1.081 59 L HN 0.564 nan 8.230 nan 0.000 0.485 60 D N 0.496 120.290 120.400 -1.010 0.000 2.735 60 D HA -0.205 4.438 4.640 0.005 0.000 0.235 60 D C 0.013 176.105 176.300 -0.348 0.000 1.175 60 D CA 0.926 54.510 54.000 -0.694 0.000 0.683 60 D CB -0.596 39.791 40.800 -0.689 0.000 1.008 60 D HN 0.283 nan 8.370 nan 0.000 0.416 61 T N 0.086 114.455 114.554 -0.307 0.000 2.907 61 T HA 0.397 4.750 4.350 0.005 0.000 0.290 61 T C -0.815 173.784 174.700 -0.170 0.000 1.066 61 T CA -0.821 61.162 62.100 -0.195 0.000 1.012 61 T CB 1.166 69.931 68.868 -0.172 0.000 1.184 61 T HN 0.002 nan 8.240 nan 0.000 0.522 62 D N 1.812 122.144 120.400 -0.113 0.000 2.424 62 D HA 0.191 4.834 4.640 0.005 0.000 0.244 62 D C -0.137 176.128 176.300 -0.057 0.000 1.134 62 D CA 0.113 54.071 54.000 -0.071 0.000 0.881 62 D CB 0.269 41.040 40.800 -0.048 0.000 1.191 62 D HN 0.399 nan 8.370 nan 0.000 0.445 63 F N 1.589 121.458 119.950 -0.134 0.000 2.496 63 F HA 0.223 4.753 4.527 0.005 0.000 0.344 63 F C 0.466 176.223 175.800 -0.071 0.000 1.155 63 F CA 0.216 58.151 58.000 -0.109 0.000 1.302 63 F CB 0.656 39.590 39.000 -0.110 0.000 1.159 63 F HN 0.175 nan 8.300 nan 0.000 0.595 64 S N 3.671 118.480 115.700 -1.486 0.000 2.556 64 S HA 0.553 5.026 4.470 0.005 0.000 0.280 64 S C 0.029 173.966 174.600 -1.104 0.000 1.141 64 S CA -0.357 57.268 58.200 -0.958 0.000 0.883 64 S CB 0.719 63.670 63.200 -0.415 0.000 1.103 64 S HN 1.262 nan 8.310 nan 0.000 0.453 65 A N 3.048 125.532 122.820 -0.559 0.000 1.908 65 A HA -0.043 4.280 4.320 0.005 0.000 0.218 65 A C 1.926 179.429 177.584 -0.135 0.000 1.181 65 A CA 1.784 53.690 52.037 -0.219 0.000 0.627 65 A CB -0.795 18.186 19.000 -0.032 0.000 0.818 65 A HN 0.863 nan 8.150 nan 0.000 0.445 66 E N 0.127 120.245 120.200 -0.138 0.000 2.077 66 E HA -0.163 4.190 4.350 0.005 0.000 0.193 66 E C 1.996 178.587 176.600 -0.014 0.000 0.989 66 E CA 1.245 57.620 56.400 -0.040 0.000 0.800 66 E CB -0.299 29.366 29.700 -0.059 0.000 0.746 66 E HN 0.662 nan 8.360 nan 0.000 0.452 67 K N 0.441 120.753 120.400 -0.147 0.000 2.057 67 K HA -0.144 4.179 4.320 0.005 0.000 0.207 67 K C 2.259 178.804 176.600 -0.092 0.000 1.049 67 K CA 0.770 56.973 56.287 -0.140 0.000 0.931 67 K CB -0.246 32.118 32.500 -0.227 0.000 0.714 67 K HN -0.005 nan 8.250 nan 0.000 0.440 68 L N 0.503 121.653 121.223 -0.121 0.000 2.017 68 L HA -0.212 4.131 4.340 0.005 0.000 0.208 68 L C 2.255 179.177 176.870 0.087 0.000 1.073 68 L CA 1.603 56.453 54.840 0.016 0.000 0.745 68 L CB -0.636 41.493 42.059 0.116 0.000 0.894 68 L HN 0.177 nan 8.230 nan 0.000 0.432 69 Y N 0.145 120.450 120.300 0.008 0.000 2.128 69 Y HA -0.321 4.233 4.550 0.005 0.000 0.284 69 Y C 2.580 178.525 175.900 0.075 0.000 1.154 69 Y CA 2.166 60.311 58.100 0.076 0.000 1.149 69 Y CB -0.112 38.387 38.460 0.065 0.000 0.976 69 Y HN 0.363 nan 8.280 nan 0.000 0.505 70 E N 0.189 120.402 120.200 0.022 0.000 2.051 70 E HA -0.172 4.181 4.350 0.005 0.000 0.192 70 E C 1.909 178.404 176.600 -0.174 0.000 0.991 70 E CA 1.378 57.715 56.400 -0.104 0.000 0.799 70 E CB -0.520 29.172 29.700 -0.013 0.000 0.748 70 E HN 0.418 nan 8.360 nan 0.000 0.449 71 L N 0.761 121.920 121.223 -0.107 0.000 2.191 71 L HA -0.109 4.234 4.340 0.005 0.000 0.212 71 L C 2.301 179.105 176.870 -0.109 0.000 1.103 71 L CA 1.970 56.755 54.840 -0.091 0.000 0.769 71 L CB -1.312 40.725 42.059 -0.036 0.000 0.908 71 L HN 0.272 nan 8.230 nan 0.000 0.438 72 S N -1.833 113.790 115.700 -0.128 0.000 2.555 72 S HA -0.125 4.348 4.470 0.005 0.000 0.230 72 S C 1.812 176.231 174.600 -0.301 0.000 0.978 72 S CA 0.390 58.519 58.200 -0.118 0.000 0.934 72 S CB -0.286 62.913 63.200 -0.003 0.000 0.766 72 S HN 0.414 nan 8.310 nan 0.000 0.533 73 K N 0.137 120.251 120.400 -0.477 0.000 2.288 73 K HA 0.165 4.488 4.320 0.005 0.000 0.201 73 K C 0.730 177.086 176.600 -0.407 0.000 1.048 73 K CA 0.589 56.438 56.287 -0.729 0.000 0.956 73 K CB -0.158 31.944 32.500 -0.663 0.000 0.746 73 K HN 0.494 nan 8.250 nan 0.000 0.461 74 M N 1.047 120.508 119.600 -0.232 0.000 2.227 74 M HA 0.067 4.550 4.480 0.005 0.000 0.316 74 M C -0.018 176.227 176.300 -0.092 0.000 1.144 74 M CA -0.416 54.812 55.300 -0.120 0.000 1.121 74 M CB 0.640 33.220 32.600 -0.032 0.000 1.440 74 M HN -0.091 nan 8.290 nan 0.000 0.473 75 D N 0.570 120.936 120.400 -0.056 0.000 2.360 75 D HA 0.519 5.162 4.640 0.005 0.000 0.242 75 D C 0.535 176.788 176.300 -0.078 0.000 1.184 75 D CA 0.815 54.783 54.000 -0.053 0.000 0.930 75 D CB 0.710 41.492 40.800 -0.029 0.000 1.161 75 D HN 0.796 nan 8.370 nan 0.000 0.447 76 G N -0.852 107.892 108.800 -0.094 0.000 2.660 76 G HA2 0.309 4.272 3.960 0.005 0.000 0.247 76 G HA3 0.309 4.272 3.960 0.005 0.000 0.247 76 G C -0.699 174.159 174.900 -0.070 0.000 1.328 76 G CA -0.236 44.776 45.100 -0.146 0.000 0.884 76 G HN 0.747 nan 8.290 nan 0.000 0.531 77 A N -0.760 122.022 122.820 -0.063 0.000 2.299 77 A HA 0.843 5.166 4.320 0.005 0.000 0.332 77 A C -0.027 177.593 177.584 0.060 0.000 1.131 77 A CA -0.609 51.429 52.037 0.003 0.000 0.844 77 A CB 0.885 19.884 19.000 -0.002 0.000 1.251 77 A HN 1.201 nan 8.150 nan 0.000 0.486 78 I N 0.942 121.574 120.570 0.103 0.000 2.530 78 I HA 0.436 4.609 4.170 0.005 0.000 0.297 78 I C -0.535 175.703 176.117 0.200 0.000 1.011 78 I CA -0.674 60.714 61.300 0.148 0.000 1.107 78 I CB 1.356 39.430 38.000 0.123 0.000 1.285 78 I HN 0.253 nan 8.210 nan 0.000 0.436 79 V N 6.612 126.681 119.914 0.258 0.000 2.384 79 V HA 0.534 4.657 4.120 0.005 0.000 0.287 79 V C 0.121 176.343 176.094 0.213 0.000 1.020 79 V CA -0.521 61.950 62.300 0.286 0.000 0.850 79 V CB 1.953 34.042 31.823 0.443 0.000 0.987 79 V HN 0.465 nan 8.190 nan 0.000 0.436 80 L N 3.083 124.368 121.223 0.104 0.000 2.301 80 L HA 0.680 5.023 4.340 0.005 0.000 0.264 80 L C 0.491 177.347 176.870 -0.025 0.000 1.016 80 L CA -0.687 54.143 54.840 -0.016 0.000 0.821 80 L CB 2.433 44.462 42.059 -0.051 0.000 1.346 80 L HN 0.723 nan 8.230 nan 0.000 0.429 81 S N -1.216 114.385 115.700 -0.165 0.000 2.592 81 S HA 0.158 4.631 4.470 0.005 0.000 0.271 81 S C 0.653 175.207 174.600 -0.077 0.000 1.326 81 S CA -0.617 57.571 58.200 -0.020 0.000 1.024 81 S CB 1.214 64.343 63.200 -0.118 0.000 0.921 81 S HN 0.696 nan 8.310 nan 0.000 0.527 82 E N 1.078 121.255 120.200 -0.039 0.000 2.171 82 E HA -0.207 4.146 4.350 0.005 0.000 0.197 82 E C 0.741 177.279 176.600 -0.102 0.000 0.997 82 E CA 1.630 57.985 56.400 -0.074 0.000 0.810 82 E CB -0.267 29.410 29.700 -0.039 0.000 0.738 82 E HN 0.935 nan 8.360 nan 0.000 0.467 83 D N 0.102 120.446 120.400 -0.093 0.000 2.328 83 D HA -0.044 4.599 4.640 0.005 0.000 0.226 83 D C 0.420 176.613 176.300 -0.178 0.000 1.066 83 D CA -0.126 53.807 54.000 -0.110 0.000 0.861 83 D CB -0.048 40.711 40.800 -0.069 0.000 0.912 83 D HN 0.028 nan 8.370 nan 0.000 0.521 84 I N 1.101 121.525 120.570 -0.245 0.000 6.250 84 I HA -0.272 3.901 4.170 0.005 0.000 0.126 84 I C 1.054 176.938 176.117 -0.389 0.000 1.820 84 I CA 1.212 62.247 61.300 -0.443 0.000 2.062 84 I CB -3.200 34.449 38.000 -0.585 0.000 3.453 84 I HN 0.399 nan 8.210 nan 0.000 0.177 85 T N -3.498 110.938 114.554 -0.198 0.000 2.990 85 T HA 0.201 4.554 4.350 0.005 0.000 0.250 85 T C 0.822 175.487 174.700 -0.057 0.000 1.041 85 T CA 0.093 62.148 62.100 -0.076 0.000 1.010 85 T CB 1.184 70.017 68.868 -0.059 0.000 1.003 85 T HN 0.237 nan 8.240 nan 0.000 0.499 86 K N 0.909 121.189 120.400 -0.199 0.000 2.426 86 K HA 0.587 4.910 4.320 0.005 0.000 0.251 86 K C -1.330 175.019 176.600 -0.418 0.000 0.941 86 K CA -0.698 55.376 56.287 -0.354 0.000 0.808 86 K CB 2.817 34.921 32.500 -0.659 0.000 1.265 86 K HN 0.197 nan 8.250 nan 0.000 0.432 87 I N 3.249 123.619 120.570 -0.334 0.000 2.354 87 I HA 0.172 4.345 4.170 0.005 0.000 0.286 87 I C 0.250 176.150 176.117 -0.361 0.000 1.007 87 I CA -0.440 60.728 61.300 -0.220 0.000 1.167 87 I CB 0.603 38.553 38.000 -0.084 0.000 1.320 87 I HN 0.557 nan 8.210 nan 0.000 0.458 88 Y N 5.429 125.631 120.300 -0.164 0.000 2.262 88 Y HA 0.108 4.661 4.550 0.005 0.000 0.295 88 Y C 0.269 175.865 175.900 -0.507 0.000 1.121 88 Y CA 0.562 58.401 58.100 -0.436 0.000 1.144 88 Y CB -0.061 38.323 38.460 -0.127 0.000 1.043 88 Y HN 0.361 nan 8.280 nan 0.000 0.528 89 Y N -1.601 118.780 120.300 0.135 0.000 2.634 89 Y HA 0.722 5.275 4.550 0.005 0.000 0.340 89 Y C -0.341 175.633 175.900 0.124 0.000 1.058 89 Y CA -1.630 56.568 58.100 0.164 0.000 1.081 89 Y CB 1.755 40.363 38.460 0.248 0.000 1.295 89 Y HN -0.179 nan 8.280 nan 0.000 0.487 90 A N 0.955 123.988 122.820 0.356 0.000 2.572 90 A HA 0.475 4.798 4.320 0.005 0.000 0.295 90 A C -0.205 177.536 177.584 0.261 0.000 1.072 90 A CA -0.445 51.737 52.037 0.241 0.000 0.691 90 A CB 1.158 20.262 19.000 0.172 0.000 1.291 90 A HN 1.007 nan 8.150 nan 0.000 0.404 91 N N -0.857 117.930 118.700 0.145 0.000 2.721 91 N HA -0.181 4.562 4.740 0.005 0.000 0.249 91 N C 0.025 175.477 175.510 -0.097 0.000 1.072 91 N CA 0.614 53.696 53.050 0.054 0.000 0.710 91 N CB -1.046 37.571 38.487 0.216 0.000 0.993 91 N HN 1.568 nan 8.380 nan 0.000 0.547 92 V N -1.597 118.263 119.914 -0.090 0.000 3.096 92 V HA 0.549 4.672 4.120 0.005 0.000 0.319 92 V C 0.203 176.115 176.094 -0.303 0.000 1.082 92 V CA -0.574 61.625 62.300 -0.168 0.000 1.022 92 V CB 1.697 33.464 31.823 -0.095 0.000 1.103 92 V HN 0.188 nan 8.190 nan 0.000 0.455 93 H N 2.582 121.619 119.070 -0.055 0.000 2.504 93 H HA 0.512 5.071 4.556 0.005 0.000 0.322 93 H C -0.711 174.571 175.328 -0.077 0.000 1.055 93 H CA -0.326 55.687 56.048 -0.058 0.000 1.231 93 H CB 1.609 31.337 29.762 -0.056 0.000 1.417 93 H HN 0.575 nan 8.280 nan 0.000 0.472 94 L N 3.911 125.134 121.223 0.000 0.000 2.265 94 L HA 0.194 4.537 4.340 0.005 0.000 0.288 94 L C 0.491 177.323 176.870 -0.063 0.000 1.058 94 L CA -0.874 53.919 54.840 -0.080 0.000 0.809 94 L CB 1.100 43.055 42.059 -0.173 0.000 1.179 94 L HN 0.388 nan 8.230 nan 0.000 0.429 95 V N 1.676 121.552 119.914 -0.063 0.000 2.271 95 V HA 0.401 4.524 4.120 0.005 0.000 0.259 95 V C -2.104 173.953 176.094 -0.062 0.000 1.030 95 V CA -1.442 60.825 62.300 -0.054 0.000 0.957 95 V CB -0.035 31.767 31.823 -0.035 0.000 1.186 95 V HN 0.530 nan 8.190 nan 0.000 0.471 96 P HA 0.186 nan 4.420 nan 0.000 0.274 96 P C -0.297 176.971 177.300 -0.054 0.000 1.246 96 P CA -0.037 63.018 63.100 -0.075 0.000 0.795 96 P CB 0.933 32.568 31.700 -0.108 0.000 1.006 97 D N 1.269 121.645 120.400 -0.041 0.000 2.472 97 D HA 0.004 4.647 4.640 0.005 0.000 0.248 97 D C -1.563 174.714 176.300 -0.039 0.000 1.174 97 D CA -1.472 52.507 54.000 -0.034 0.000 0.883 97 D CB 0.246 41.030 40.800 -0.026 0.000 1.149 97 D HN 0.095 nan 8.370 nan 0.000 0.488 98 P HA -0.022 nan 4.420 nan 0.000 0.239 98 P C 0.851 178.133 177.300 -0.030 0.000 1.184 98 P CA 0.819 63.898 63.100 -0.035 0.000 0.760 98 P CB 0.139 31.819 31.700 -0.033 0.000 0.884 99 T N -4.494 110.044 114.554 -0.027 0.000 3.060 99 T HA 0.178 4.531 4.350 0.005 0.000 0.249 99 T C 0.769 175.455 174.700 -0.024 0.000 1.079 99 T CA -0.118 61.968 62.100 -0.023 0.000 1.013 99 T CB -0.528 68.328 68.868 -0.021 0.000 0.975 99 T HN -0.035 nan 8.240 nan 0.000 0.518 100 I N 3.308 123.861 120.570 -0.028 0.000 2.598 100 I HA 0.210 4.384 4.170 0.005 0.000 0.284 100 I C -2.247 173.853 176.117 -0.029 0.000 1.140 100 I CA -2.281 59.002 61.300 -0.029 0.000 1.420 100 I CB 0.483 38.462 38.000 -0.035 0.000 1.387 100 I HN -0.007 nan 8.210 nan 0.000 0.553 101 P HA 0.052 nan 4.420 nan 0.000 0.266 101 P C -0.461 176.828 177.300 -0.019 0.000 1.195 101 P CA 0.083 63.172 63.100 -0.019 0.000 0.768 101 P CB 0.678 32.369 31.700 -0.015 0.000 0.838 102 T N 0.669 115.215 114.554 -0.014 0.000 2.923 102 T HA 0.586 4.939 4.350 0.005 0.000 0.311 102 T C 0.559 175.262 174.700 0.006 0.000 1.183 102 T CA -0.437 61.658 62.100 -0.009 0.000 1.020 102 T CB 0.880 69.731 68.868 -0.028 0.000 1.165 102 T HN 0.335 nan 8.240 nan 0.000 0.482 103 G N 2.214 111.030 108.800 0.026 0.000 3.393 103 G HA2 0.295 4.258 3.960 0.005 0.000 0.255 103 G HA3 0.295 4.258 3.960 0.005 0.000 0.255 103 G C 0.142 175.064 174.900 0.036 0.000 1.097 103 G CA -0.223 44.895 45.100 0.029 0.000 0.780 103 G HN 0.574 nan 8.290 nan 0.000 0.540 104 E N -0.378 119.847 120.200 0.041 0.000 2.280 104 E HA 0.394 4.747 4.350 0.005 0.000 0.264 104 E C 0.467 177.082 176.600 0.024 0.000 1.064 104 E CA -0.286 56.144 56.400 0.048 0.000 0.900 104 E CB 1.650 31.405 29.700 0.090 0.000 1.123 104 E HN -0.047 nan 8.360 nan 0.000 0.418 105 T N -0.243 114.320 114.554 0.014 0.000 3.071 105 T HA 0.147 4.500 4.350 0.005 0.000 0.239 105 T C 0.796 175.512 174.700 0.027 0.000 0.997 105 T CA 0.460 62.565 62.100 0.008 0.000 1.134 105 T CB 0.099 68.960 68.868 -0.010 0.000 0.928 105 T HN 0.562 nan 8.240 nan 0.000 0.453 106 G N 0.941 109.771 108.800 0.051 0.000 2.614 106 G HA2 0.236 4.199 3.960 0.005 0.000 0.239 106 G HA3 0.236 4.199 3.960 0.005 0.000 0.239 106 G C 0.930 175.887 174.900 0.096 0.000 1.240 106 G CA -0.122 45.040 45.100 0.103 0.000 0.842 106 G HN 0.173 nan 8.290 nan 0.000 0.584 107 T N 0.436 115.030 114.554 0.067 0.000 2.777 107 T HA -0.163 4.190 4.350 0.005 0.000 0.266 107 T C 2.496 177.202 174.700 0.010 0.000 1.040 107 T CA 1.610 63.728 62.100 0.030 0.000 1.141 107 T CB -0.122 68.759 68.868 0.023 0.000 0.868 107 T HN 0.699 nan 8.240 nan 0.000 0.444 108 R N 0.326 120.836 120.500 0.017 0.000 2.148 108 R HA -0.017 4.326 4.340 0.005 0.000 0.223 108 R C 2.037 178.233 176.300 -0.173 0.000 1.088 108 R CA 1.349 57.404 56.100 -0.075 0.000 0.985 108 R CB -0.476 29.770 30.300 -0.091 0.000 0.880 108 R HN 0.469 nan 8.270 nan 0.000 0.451 109 H N 0.509 119.555 119.070 -0.039 0.000 2.448 109 H HA 0.142 4.701 4.556 0.005 0.000 0.292 109 H C 1.839 177.046 175.328 -0.201 0.000 1.035 109 H CA 0.958 56.957 56.048 -0.080 0.000 1.349 109 H CB 0.212 30.004 29.762 0.050 0.000 1.425 109 H HN 0.280 nan 8.280 nan 0.000 0.539 110 R N 0.027 120.519 120.500 -0.015 0.000 2.075 110 R HA -0.061 4.282 4.340 0.005 0.000 0.232 110 R C 2.260 178.477 176.300 -0.137 0.000 1.126 110 R CA 1.451 57.510 56.100 -0.068 0.000 0.963 110 R CB -0.202 30.080 30.300 -0.029 0.000 0.858 110 R HN 0.143 nan 8.270 nan 0.000 0.435 111 T N 1.100 115.574 114.554 -0.134 0.000 2.708 111 T HA -0.138 4.215 4.350 0.005 0.000 0.266 111 T C 1.964 176.522 174.700 -0.237 0.000 1.037 111 T CA 1.466 63.472 62.100 -0.156 0.000 1.146 111 T CB -0.258 68.533 68.868 -0.128 0.000 0.865 111 T HN 0.371 nan 8.240 nan 0.000 0.435 112 A N 1.335 123.966 122.820 -0.315 0.000 1.865 112 A HA -0.191 4.132 4.320 0.005 0.000 0.217 112 A C 2.215 179.465 177.584 -0.557 0.000 1.191 112 A CA 2.126 53.909 52.037 -0.424 0.000 0.623 112 A CB -0.739 17.954 19.000 -0.511 0.000 0.826 112 A HN 0.620 nan 8.150 nan 0.000 0.444 113 E N -0.530 119.207 120.200 -0.772 0.000 2.031 113 E HA -0.222 4.131 4.350 0.005 0.000 0.193 113 E C 2.330 178.806 176.600 -0.207 0.000 0.994 113 E CA 1.204 57.288 56.400 -0.526 0.000 0.800 113 E CB -0.112 29.380 29.700 -0.347 0.000 0.752 113 E HN 0.578 nan 8.360 nan 0.000 0.447 114 R N -0.003 120.388 120.500 -0.182 0.000 2.083 114 R HA -0.179 4.164 4.340 0.005 0.000 0.237 114 R C 2.552 178.788 176.300 -0.107 0.000 1.137 114 R CA 1.352 57.384 56.100 -0.114 0.000 0.951 114 R CB -0.431 29.807 30.300 -0.104 0.000 0.851 114 R HN 0.218 nan 8.270 nan 0.000 0.434 115 L N 0.614 121.741 121.223 -0.160 0.000 2.046 115 L HA -0.095 4.248 4.340 0.005 0.000 0.208 115 L C 2.254 179.078 176.870 -0.077 0.000 1.077 115 L CA 1.942 56.671 54.840 -0.185 0.000 0.747 115 L CB -0.632 41.205 42.059 -0.370 0.000 0.896 115 L HN 0.149 nan 8.230 nan 0.000 0.432 116 A N -0.760 122.040 122.820 -0.032 0.000 1.902 116 A HA -0.238 4.085 4.320 0.005 0.000 0.217 116 A C 2.349 179.977 177.584 0.073 0.000 1.181 116 A CA 2.006 54.105 52.037 0.103 0.000 0.623 116 A CB -0.478 18.638 19.000 0.193 0.000 0.818 116 A HN 0.495 nan 8.150 nan 0.000 0.443 117 K N -0.933 119.478 120.400 0.019 0.000 2.025 117 K HA -0.162 4.161 4.320 0.005 0.000 0.207 117 K C 2.427 179.031 176.600 0.006 0.000 1.049 117 K CA 1.480 57.765 56.287 -0.003 0.000 0.933 117 K CB -0.177 32.310 32.500 -0.022 0.000 0.714 117 K HN 0.662 nan 8.250 nan 0.000 0.438 118 Q N 0.444 120.249 119.800 0.008 0.000 2.124 118 Q HA -0.149 4.194 4.340 0.005 0.000 0.202 118 Q C 1.724 177.772 176.000 0.081 0.000 0.977 118 Q CA 2.097 57.916 55.803 0.026 0.000 0.850 118 Q CB 0.126 28.870 28.738 0.010 0.000 0.901 118 Q HN 0.422 nan 8.270 nan 0.000 0.429 119 T N -5.218 109.417 114.554 0.136 0.000 3.015 119 T HA 0.287 4.640 4.350 0.005 0.000 0.250 119 T C 1.276 176.110 174.700 0.224 0.000 1.057 119 T CA 0.614 62.870 62.100 0.259 0.000 1.066 119 T CB 0.586 69.726 68.868 0.452 0.000 0.959 119 T HN 0.480 nan 8.240 nan 0.000 0.488 120 G N 1.099 109.987 108.800 0.146 0.000 2.148 120 G HA2 -0.228 3.735 3.960 0.005 0.000 0.254 120 G HA3 -0.228 3.735 3.960 0.005 0.000 0.254 120 G C -0.005 175.015 174.900 0.199 0.000 0.981 120 G CA 0.441 45.590 45.100 0.081 0.000 0.670 120 G HN 0.700 nan 8.290 nan 0.000 0.528 121 K N -0.815 119.774 120.400 0.315 0.000 2.210 121 K HA 0.765 5.089 4.320 0.005 0.000 0.236 121 K C 0.496 177.380 176.600 0.473 0.000 1.016 121 K CA -0.757 55.760 56.287 0.383 0.000 0.913 121 K CB 1.378 34.033 32.500 0.259 0.000 1.141 121 K HN 0.110 nan 8.250 nan 0.000 0.462 122 V N 1.604 121.720 119.914 0.337 0.000 2.498 122 V HA 0.334 4.457 4.120 0.005 0.000 0.279 122 V C -0.628 175.645 176.094 0.298 0.000 1.048 122 V CA -0.622 61.836 62.300 0.264 0.000 0.967 122 V CB 1.332 33.165 31.823 0.017 0.000 0.988 122 V HN 0.334 nan 8.190 nan 0.000 0.473 123 V N 6.628 126.720 119.914 0.296 0.000 2.525 123 V HA 0.489 4.612 4.120 0.005 0.000 0.299 123 V C -0.326 175.919 176.094 0.251 0.000 1.034 123 V CA -0.398 62.056 62.300 0.257 0.000 0.863 123 V CB 1.764 33.677 31.823 0.149 0.000 0.999 123 V HN 0.661 nan 8.190 nan 0.000 0.423 124 I N 4.084 124.760 120.570 0.176 0.000 2.336 124 I HA 0.763 4.936 4.170 0.005 0.000 0.292 124 I C 0.373 176.555 176.117 0.109 0.000 0.991 124 I CA -0.330 61.060 61.300 0.149 0.000 1.227 124 I CB 1.743 39.803 38.000 0.099 0.000 1.366 124 I HN 0.697 nan 8.210 nan 0.000 0.466 125 A N 6.379 129.266 122.820 0.112 0.000 2.343 125 A HA 0.825 5.148 4.320 0.005 0.000 0.316 125 A C -0.959 176.641 177.584 0.026 0.000 1.104 125 A CA -0.492 51.523 52.037 -0.036 0.000 0.768 125 A CB 1.532 20.350 19.000 -0.304 0.000 1.213 125 A HN 0.438 nan 8.150 nan 0.000 0.456 126 V N 2.358 122.287 119.914 0.025 0.000 2.447 126 V HA 0.329 4.452 4.120 0.005 0.000 0.292 126 V C 0.279 176.448 176.094 0.125 0.000 1.021 126 V CA -0.462 61.901 62.300 0.104 0.000 0.850 126 V CB 1.491 33.371 31.823 0.095 0.000 1.005 126 V HN 0.925 nan 8.190 nan 0.000 0.426 127 S N 4.021 119.846 115.700 0.209 0.000 2.592 127 S HA 0.332 4.805 4.470 0.005 0.000 0.271 127 S C 1.355 176.025 174.600 0.116 0.000 1.326 127 S CA -0.679 57.632 58.200 0.186 0.000 1.024 127 S CB 1.046 64.378 63.200 0.221 0.000 0.921 127 S HN 0.675 nan 8.310 nan 0.000 0.527 128 R N 1.384 121.945 120.500 0.101 0.000 2.066 128 R HA -0.061 4.282 4.340 0.005 0.000 0.232 128 R C 2.284 178.620 176.300 0.060 0.000 1.131 128 R CA 1.148 57.300 56.100 0.085 0.000 0.955 128 R CB -0.513 29.840 30.300 0.088 0.000 0.851 128 R HN 0.474 nan 8.270 nan 0.000 0.432 129 R N 1.114 121.647 120.500 0.054 0.000 2.092 129 R HA -0.040 4.303 4.340 0.005 0.000 0.226 129 R C 0.766 177.081 176.300 0.024 0.000 1.140 129 R CA 1.367 57.487 56.100 0.034 0.000 0.910 129 R CB -0.375 29.942 30.300 0.027 0.000 0.822 129 R HN -0.041 nan 8.270 nan 0.000 0.433 130 R N 0.008 120.521 120.500 0.022 0.000 2.822 130 R HA 0.060 4.403 4.340 0.005 0.000 0.277 130 R C 0.308 176.617 176.300 0.015 0.000 1.102 130 R CA 1.149 57.252 56.100 0.006 0.000 1.207 130 R CB 0.132 30.425 30.300 -0.011 0.000 1.139 130 R HN 0.719 nan 8.270 nan 0.000 0.557 131 N N 0.370 119.069 118.700 -0.002 0.000 2.433 131 N HA 0.165 4.909 4.740 0.005 0.000 0.270 131 N C -0.655 174.854 175.510 -0.001 0.000 1.354 131 N CA -0.250 52.803 53.050 0.005 0.000 0.889 131 N CB 0.116 38.603 38.487 -0.000 0.000 1.285 131 N HN 0.353 nan 8.380 nan 0.000 0.503 132 I N -2.110 118.458 120.570 -0.003 0.000 2.525 132 I HA 0.566 4.739 4.170 0.005 0.000 0.301 132 I C -0.774 175.366 176.117 0.038 0.000 0.992 132 I CA -1.417 59.876 61.300 -0.012 0.000 1.162 132 I CB 1.349 39.309 38.000 -0.066 0.000 1.332 132 I HN -0.204 nan 8.210 nan 0.000 0.458 133 I N 4.105 124.697 120.570 0.038 0.000 2.312 133 I HA 0.213 4.386 4.170 0.005 0.000 0.291 133 I C 0.107 176.257 176.117 0.054 0.000 1.031 133 I CA 0.492 61.831 61.300 0.065 0.000 1.293 133 I CB 1.224 39.260 38.000 0.061 0.000 1.403 133 I HN 0.531 nan 8.210 nan 0.000 0.484 134 S N 7.285 123.040 115.700 0.092 0.000 2.422 134 S HA 0.537 5.010 4.470 0.005 0.000 0.298 134 S C -0.388 174.170 174.600 -0.069 0.000 1.118 134 S CA -0.535 57.664 58.200 -0.001 0.000 1.083 134 S CB 0.670 63.962 63.200 0.154 0.000 0.971 134 S HN 0.477 nan 8.310 nan 0.000 0.478 135 L N 4.741 125.874 121.223 -0.150 0.000 2.307 135 L HA 0.605 4.948 4.340 0.005 0.000 0.284 135 L C -1.741 175.014 176.870 -0.191 0.000 1.023 135 L CA -0.678 54.128 54.840 -0.056 0.000 0.810 135 L CB 0.660 42.738 42.059 0.032 0.000 1.231 135 L HN 0.599 nan 8.230 nan 0.000 0.423 136 Y N 4.510 124.913 120.300 0.170 0.000 2.376 136 Y HA 0.445 4.998 4.550 0.005 0.000 0.340 136 Y C -1.071 175.006 175.900 0.294 0.000 0.965 136 Y CA -0.453 57.770 58.100 0.204 0.000 1.078 136 Y CB 1.688 40.232 38.460 0.140 0.000 1.193 136 Y HN 0.454 nan 8.280 nan 0.000 0.452 137 Y N 4.369 124.843 120.300 0.289 0.000 2.362 137 Y HA 0.358 4.911 4.550 0.005 0.000 0.326 137 Y C 0.005 176.059 175.900 0.255 0.000 1.083 137 Y CA -1.184 57.065 58.100 0.248 0.000 1.073 137 Y CB 0.798 39.390 38.460 0.220 0.000 1.211 137 Y HN 0.796 nan 8.280 nan 0.000 0.433 138 K N 1.975 122.357 120.400 -0.031 0.000 1.692 138 K HA -0.365 3.958 4.320 0.005 0.000 0.132 138 K C -0.189 176.354 176.600 -0.096 0.000 1.028 138 K CA 2.136 58.325 56.287 -0.162 0.000 0.304 138 K CB -0.927 31.356 32.500 -0.362 0.000 0.686 138 K HN 0.747 nan 8.250 nan 0.000 0.815 139 N N 0.159 118.691 118.700 -0.281 0.000 2.214 139 N HA 0.212 4.955 4.740 0.005 0.000 0.214 139 N C -0.805 174.553 175.510 -0.253 0.000 1.132 139 N CA 0.117 53.014 53.050 -0.256 0.000 0.856 139 N CB 0.309 38.603 38.487 -0.322 0.000 1.020 139 N HN 0.218 nan 8.380 nan 0.000 0.509 140 Y N 0.586 120.943 120.300 0.095 0.000 2.432 140 Y HA 0.439 4.992 4.550 0.005 0.000 0.322 140 Y C 0.607 176.593 175.900 0.144 0.000 1.246 140 Y CA -0.847 57.325 58.100 0.120 0.000 1.268 140 Y CB 1.259 39.804 38.460 0.141 0.000 1.276 140 Y HN -0.276 nan 8.280 nan 0.000 0.499 141 K N 1.819 122.374 120.400 0.258 0.000 2.581 141 K HA 0.324 4.647 4.320 0.005 0.000 0.249 141 K C -2.514 174.108 176.600 0.037 0.000 0.966 141 K CA -0.681 55.615 56.287 0.015 0.000 0.811 141 K CB 1.321 33.795 32.500 -0.042 0.000 1.223 141 K HN 0.758 nan 8.250 nan 0.000 0.438 142 Y N 3.655 123.863 120.300 -0.153 0.000 2.338 142 Y HA 0.345 4.898 4.550 0.005 0.000 0.333 142 Y C -1.139 174.675 175.900 -0.143 0.000 0.968 142 Y CA -0.754 57.278 58.100 -0.113 0.000 1.123 142 Y CB 1.559 39.971 38.460 -0.079 0.000 1.165 142 Y HN 0.261 nan 8.280 nan 0.000 0.452 143 V N 7.261 126.928 119.914 -0.410 0.000 2.408 143 V HA 0.215 4.338 4.120 0.005 0.000 0.267 143 V C -0.267 175.702 176.094 -0.209 0.000 1.047 143 V CA -0.594 61.552 62.300 -0.257 0.000 0.937 143 V CB 0.851 32.513 31.823 -0.269 0.000 0.999 143 V HN 0.547 nan 8.190 nan 0.000 0.472 144 V N 6.143 126.065 119.914 0.014 0.000 2.407 144 V HA 0.299 4.422 4.120 0.005 0.000 0.278 144 V C 0.295 176.401 176.094 0.019 0.000 1.037 144 V CA -0.557 61.803 62.300 0.100 0.000 0.900 144 V CB 1.438 33.344 31.823 0.137 0.000 0.983 144 V HN 0.976 nan 8.190 nan 0.000 0.459 145 N N 3.142 121.860 118.700 0.031 0.000 2.463 145 N HA 0.404 5.147 4.740 0.005 0.000 0.270 145 N C -0.203 175.363 175.510 0.093 0.000 1.205 145 N CA -0.750 52.310 53.050 0.016 0.000 0.974 145 N CB 0.502 39.037 38.487 0.079 0.000 1.197 145 N HN 0.766 nan 8.380 nan 0.000 0.504 146 Q N -0.382 119.471 119.800 0.087 0.000 2.421 146 Q HA 0.169 4.512 4.340 0.005 0.000 0.255 146 Q C 0.351 176.451 176.000 0.166 0.000 1.013 146 Q CA -0.622 55.246 55.803 0.107 0.000 0.895 146 Q CB 0.534 29.323 28.738 0.086 0.000 1.271 146 Q HN 0.311 nan 8.270 nan 0.000 0.460 147 V N 1.862 121.845 119.914 0.115 0.000 2.287 147 V HA -0.308 3.815 4.120 0.005 0.000 0.248 147 V C 1.963 178.121 176.094 0.108 0.000 1.053 147 V CA 2.449 64.812 62.300 0.104 0.000 1.027 147 V CB -0.978 30.884 31.823 0.065 0.000 0.646 147 V HN 1.060 nan 8.190 nan 0.000 0.447 148 D N -0.167 120.296 120.400 0.104 0.000 2.182 148 D HA -0.282 4.361 4.640 0.005 0.000 0.201 148 D C 1.980 178.349 176.300 0.115 0.000 0.986 148 D CA 1.533 55.586 54.000 0.088 0.000 0.847 148 D CB -0.677 40.169 40.800 0.077 0.000 0.942 148 D HN 0.461 nan 8.370 nan 0.000 0.467 149 F N 0.752 120.725 119.950 0.037 0.000 2.113 149 F HA -0.045 4.485 4.527 0.005 0.000 0.297 149 F C 1.955 177.800 175.800 0.076 0.000 1.103 149 F CA 0.746 58.775 58.000 0.049 0.000 1.248 149 F CB -0.174 38.856 39.000 0.050 0.000 0.999 149 F HN -0.125 nan 8.300 nan 0.000 0.475 150 L N 0.483 121.762 121.223 0.092 0.000 2.017 150 L HA -0.229 4.114 4.340 0.005 0.000 0.208 150 L C 2.476 179.312 176.870 -0.057 0.000 1.073 150 L CA 1.305 56.173 54.840 0.047 0.000 0.745 150 L CB -1.369 40.798 42.059 0.180 0.000 0.894 150 L HN 0.195 nan 8.230 nan 0.000 0.432 151 I N -1.167 119.388 120.570 -0.026 0.000 2.208 151 I HA -0.290 3.883 4.170 0.005 0.000 0.245 151 I C 2.714 178.775 176.117 -0.094 0.000 1.097 151 I CA 1.446 62.721 61.300 -0.042 0.000 1.363 151 I CB -1.113 36.880 38.000 -0.012 0.000 1.051 151 I HN 0.309 nan 8.210 nan 0.000 0.413 152 S N 0.421 116.045 115.700 -0.127 0.000 2.356 152 S HA -0.171 4.302 4.470 0.005 0.000 0.223 152 S C 2.042 176.513 174.600 -0.216 0.000 1.032 152 S CA 1.205 59.315 58.200 -0.149 0.000 1.005 152 S CB 0.040 63.154 63.200 -0.143 0.000 0.867 152 S HN 0.263 nan 8.310 nan 0.000 0.449 153 K N 0.797 120.992 120.400 -0.341 0.000 2.057 153 K HA 0.057 4.380 4.320 0.005 0.000 0.206 153 K C 2.160 178.556 176.600 -0.341 0.000 1.050 153 K CA 1.036 57.083 56.287 -0.401 0.000 0.935 153 K CB -1.038 31.107 32.500 -0.592 0.000 0.715 153 K HN 0.335 nan 8.250 nan 0.000 0.439 154 V N 1.403 121.156 119.914 -0.269 0.000 2.515 154 V HA -0.191 3.932 4.120 0.005 0.000 0.250 154 V C 2.164 178.177 176.094 -0.135 0.000 1.058 154 V CA 1.897 64.082 62.300 -0.192 0.000 1.064 154 V CB -0.583 31.180 31.823 -0.099 0.000 0.675 154 V HN 0.359 nan 8.190 nan 0.000 0.461 155 T N -0.751 113.734 114.554 -0.115 0.000 2.777 155 T HA -0.211 4.142 4.350 0.005 0.000 0.266 155 T C 1.922 176.572 174.700 -0.083 0.000 1.040 155 T CA 1.430 63.481 62.100 -0.081 0.000 1.141 155 T CB -0.176 68.654 68.868 -0.064 0.000 0.868 155 T HN 0.523 nan 8.240 nan 0.000 0.444 156 Q N 0.602 120.338 119.800 -0.108 0.000 2.050 156 Q HA -0.016 4.327 4.340 0.005 0.000 0.202 156 Q C 2.746 178.689 176.000 -0.095 0.000 0.980 156 Q CA 1.423 57.170 55.803 -0.094 0.000 0.840 156 Q CB -0.320 28.352 28.738 -0.111 0.000 0.898 156 Q HN 0.540 nan 8.270 nan 0.000 0.424 157 A N 0.912 123.648 122.820 -0.139 0.000 1.883 157 A HA -0.194 4.129 4.320 0.005 0.000 0.217 157 A C 2.038 179.563 177.584 -0.098 0.000 1.186 157 A CA 1.264 53.216 52.037 -0.141 0.000 0.624 157 A CB -0.691 18.187 19.000 -0.203 0.000 0.822 157 A HN 0.321 nan 8.150 nan 0.000 0.444 158 I N -0.762 119.758 120.570 -0.083 0.000 2.226 158 I HA -0.215 3.958 4.170 0.005 0.000 0.245 158 I C 2.822 178.922 176.117 -0.028 0.000 1.100 158 I CA 1.515 62.783 61.300 -0.053 0.000 1.374 158 I CB -0.231 37.742 38.000 -0.045 0.000 1.057 158 I HN 0.413 nan 8.210 nan 0.000 0.413 159 S N 0.017 115.700 115.700 -0.027 0.000 2.382 159 S HA -0.182 4.292 4.470 0.005 0.000 0.228 159 S C 2.036 176.648 174.600 0.020 0.000 1.027 159 S CA 2.155 60.351 58.200 -0.006 0.000 0.991 159 S CB -0.284 62.907 63.200 -0.013 0.000 0.823 159 S HN 0.431 nan 8.310 nan 0.000 0.469 160 T N 2.468 117.031 114.554 0.015 0.000 2.777 160 T HA 0.056 4.409 4.350 0.005 0.000 0.266 160 T C 1.729 176.506 174.700 0.129 0.000 1.040 160 T CA 1.249 63.393 62.100 0.073 0.000 1.141 160 T CB -0.386 68.493 68.868 0.018 0.000 0.868 160 T HN 0.297 nan 8.240 nan 0.000 0.444 161 L N 0.728 121.965 121.223 0.023 0.000 2.079 161 L HA -0.155 4.188 4.340 0.005 0.000 0.210 161 L C 2.709 179.633 176.870 0.090 0.000 1.081 161 L CA 1.477 56.330 54.840 0.021 0.000 0.752 161 L CB -0.489 41.547 42.059 -0.038 0.000 0.896 161 L HN 0.369 nan 8.230 nan 0.000 0.433 162 E N -0.343 119.896 120.200 0.065 0.000 2.085 162 E HA -0.268 4.085 4.350 0.005 0.000 0.194 162 E C 2.135 178.787 176.600 0.087 0.000 0.994 162 E CA 1.219 57.657 56.400 0.062 0.000 0.801 162 E CB 0.022 29.744 29.700 0.037 0.000 0.743 162 E HN 0.246 nan 8.360 nan 0.000 0.453 163 K N 0.260 120.723 120.400 0.105 0.000 1.991 163 K HA -0.167 4.156 4.320 0.005 0.000 0.212 163 K C 1.893 178.543 176.600 0.083 0.000 1.049 163 K CA 1.419 57.753 56.287 0.079 0.000 0.932 163 K CB -0.623 31.924 32.500 0.079 0.000 0.717 163 K HN 0.154 nan 8.250 nan 0.000 0.441 164 Y N 0.863 121.171 120.300 0.013 0.000 2.128 164 Y HA -0.259 4.294 4.550 0.005 0.000 0.284 164 Y C 2.288 178.223 175.900 0.058 0.000 1.154 164 Y CA 1.747 59.861 58.100 0.024 0.000 1.149 164 Y CB -0.367 38.092 38.460 -0.002 0.000 0.976 164 Y HN -0.016 nan 8.280 nan 0.000 0.505 165 K N 0.599 121.124 120.400 0.208 0.000 2.032 165 K HA -0.172 4.151 4.320 0.005 0.000 0.209 165 K C 1.613 178.321 176.600 0.181 0.000 1.048 165 K CA 2.022 58.417 56.287 0.180 0.000 0.927 165 K CB -0.565 32.004 32.500 0.114 0.000 0.712 165 K HN 0.151 nan 8.250 nan 0.000 0.441 166 D N 0.281 120.746 120.400 0.108 0.000 2.116 166 D HA -0.171 4.472 4.640 0.005 0.000 0.193 166 D C 1.605 177.936 176.300 0.051 0.000 0.998 166 D CA 1.128 55.166 54.000 0.064 0.000 0.836 166 D CB -0.382 40.437 40.800 0.032 0.000 0.951 166 D HN 0.251 nan 8.370 nan 0.000 0.449 167 N N -0.078 118.647 118.700 0.041 0.000 2.188 167 N HA -0.133 4.610 4.740 0.005 0.000 0.184 167 N C 1.703 177.248 175.510 0.057 0.000 1.018 167 N CA 0.262 53.318 53.050 0.010 0.000 0.858 167 N CB -0.520 37.938 38.487 -0.049 0.000 0.989 167 N HN 0.185 nan 8.380 nan 0.000 0.426 168 F N 2.510 122.444 119.950 -0.026 0.000 2.126 168 F HA -0.114 4.416 4.527 0.005 0.000 0.299 168 F C 1.885 177.669 175.800 -0.027 0.000 1.096 168 F CA 1.258 59.244 58.000 -0.023 0.000 1.255 168 F CB -0.338 38.665 39.000 0.005 0.000 0.997 168 F HN -0.023 nan 8.300 nan 0.000 0.479 169 N N 0.766 119.468 118.700 0.004 0.000 2.166 169 N HA -0.203 4.540 4.740 0.005 0.000 0.186 169 N C 1.954 177.377 175.510 -0.145 0.000 1.019 169 N CA 1.335 54.322 53.050 -0.105 0.000 0.856 169 N CB -0.518 37.972 38.487 0.005 0.000 0.993 169 N HN 0.409 nan 8.380 nan 0.000 0.426 170 K N 1.040 121.383 120.400 -0.095 0.000 2.026 170 K HA -0.023 4.300 4.320 0.005 0.000 0.208 170 K C 2.025 178.546 176.600 -0.132 0.000 1.048 170 K CA 0.750 56.982 56.287 -0.092 0.000 0.929 170 K CB -0.123 32.340 32.500 -0.062 0.000 0.713 170 K HN 0.081 nan 8.250 nan 0.000 0.439 171 L N 0.884 122.008 121.223 -0.165 0.000 2.131 171 L HA -0.186 4.157 4.340 0.005 0.000 0.210 171 L C 2.448 179.170 176.870 -0.247 0.000 1.092 171 L CA 0.386 55.114 54.840 -0.187 0.000 0.759 171 L CB -0.297 41.654 42.059 -0.179 0.000 0.903 171 L HN 0.235 nan 8.230 nan 0.000 0.435 172 L N -0.355 120.651 121.223 -0.363 0.000 2.072 172 L HA -0.155 4.188 4.340 0.005 0.000 0.205 172 L C 2.818 179.566 176.870 -0.202 0.000 1.079 172 L CA 2.007 56.631 54.840 -0.359 0.000 0.752 172 L CB -0.509 41.228 42.059 -0.537 0.000 0.906 172 L HN 0.341 nan 8.230 nan 0.000 0.436 173 S N -1.839 113.763 115.700 -0.163 0.000 2.402 173 S HA -0.175 4.298 4.470 0.005 0.000 0.229 173 S C 1.898 176.445 174.600 -0.088 0.000 1.021 173 S CA 1.028 59.166 58.200 -0.103 0.000 0.974 173 S CB -0.394 62.757 63.200 -0.081 0.000 0.800 173 S HN 0.447 nan 8.310 nan 0.000 0.484 174 E N 1.101 121.240 120.200 -0.102 0.000 2.047 174 E HA 0.037 4.390 4.350 0.005 0.000 0.191 174 E C 1.898 178.447 176.600 -0.085 0.000 0.987 174 E CA 0.854 57.202 56.400 -0.086 0.000 0.799 174 E CB -0.460 29.184 29.700 -0.094 0.000 0.752 174 E HN 0.436 nan 8.360 nan 0.000 0.449 175 L N 1.179 122.338 121.223 -0.107 0.000 2.131 175 L HA -0.154 4.189 4.340 0.005 0.000 0.210 175 L C 2.094 178.933 176.870 -0.052 0.000 1.092 175 L CA 1.934 56.716 54.840 -0.096 0.000 0.759 175 L CB -0.466 41.515 42.059 -0.130 0.000 0.903 175 L HN 0.209 nan 8.230 nan 0.000 0.435 176 E N -0.935 119.231 120.200 -0.056 0.000 2.023 176 E HA -0.224 4.129 4.350 0.005 0.000 0.196 176 E C 2.084 178.672 176.600 -0.021 0.000 1.003 176 E CA 2.166 58.548 56.400 -0.030 0.000 0.809 176 E CB -0.160 29.515 29.700 -0.041 0.000 0.755 176 E HN 0.337 nan 8.360 nan 0.000 0.449 177 V N 1.506 121.401 119.914 -0.031 0.000 2.231 177 V HA -0.328 3.796 4.120 0.005 0.000 0.248 177 V C 2.561 178.644 176.094 -0.019 0.000 1.054 177 V CA 2.104 64.389 62.300 -0.026 0.000 1.015 177 V CB -0.636 31.167 31.823 -0.033 0.000 0.638 177 V HN 0.381 nan 8.190 nan 0.000 0.444 178 L N -0.435 120.773 121.223 -0.025 0.000 2.079 178 L HA -0.245 4.098 4.340 0.005 0.000 0.210 178 L C 2.566 179.442 176.870 0.009 0.000 1.081 178 L CA 2.050 56.880 54.840 -0.017 0.000 0.752 178 L CB -0.649 41.388 42.059 -0.036 0.000 0.896 178 L HN 0.462 nan 8.230 nan 0.000 0.433 179 E N 0.234 120.449 120.200 0.025 0.000 2.047 179 E HA -0.222 4.131 4.350 0.005 0.000 0.191 179 E C 2.212 178.830 176.600 0.029 0.000 0.987 179 E CA 0.860 57.298 56.400 0.063 0.000 0.799 179 E CB 0.116 29.869 29.700 0.088 0.000 0.752 179 E HN 0.210 nan 8.360 nan 0.000 0.449 180 L N 1.218 122.447 121.223 0.010 0.000 2.131 180 L HA -0.114 4.229 4.340 0.005 0.000 0.210 180 L C 1.606 178.474 176.870 -0.003 0.000 1.092 180 L CA 1.689 56.529 54.840 0.000 0.000 0.759 180 L CB -0.383 41.674 42.059 -0.003 0.000 0.903 180 L HN 0.141 nan 8.230 nan 0.000 0.435 181 E N -1.127 119.071 120.200 -0.003 0.000 2.474 181 E HA 0.008 4.361 4.350 0.005 0.000 0.195 181 E C 0.185 176.786 176.600 0.000 0.000 1.039 181 E CA -0.115 56.281 56.400 -0.007 0.000 0.881 181 E CB -0.087 29.605 29.700 -0.013 0.000 0.970 181 E HN 0.428 nan 8.360 nan 0.000 0.486 182 N N 1.393 120.100 118.700 0.012 0.000 2.725 182 N HA -0.233 4.510 4.740 0.005 0.000 0.251 182 N C -0.253 175.268 175.510 0.019 0.000 1.031 182 N CA 0.083 53.146 53.050 0.022 0.000 0.720 182 N CB -0.241 38.254 38.487 0.015 0.000 0.930 182 N HN 0.151 nan 8.380 nan 0.000 0.543 183 R N 0.113 120.621 120.500 0.014 0.000 2.659 183 R HA 0.180 4.523 4.340 0.005 0.000 0.418 183 R C -0.370 175.926 176.300 -0.007 0.000 1.076 183 R CA -0.360 55.741 56.100 0.001 0.000 1.093 183 R CB 1.004 31.297 30.300 -0.011 0.000 1.400 183 R HN -0.024 nan 8.270 nan 0.000 0.583 184 V N 1.662 121.583 119.914 0.011 0.000 2.686 184 V HA 0.161 4.284 4.120 0.005 0.000 0.295 184 V C 0.864 176.929 176.094 -0.047 0.000 1.055 184 V CA -0.084 62.201 62.300 -0.024 0.000 1.050 184 V CB 1.394 33.224 31.823 0.012 0.000 0.984 184 V HN 0.329 nan 8.190 nan 0.000 0.482 185 T N 1.549 116.041 114.554 -0.104 0.000 2.924 185 T HA 0.469 4.822 4.350 0.005 0.000 0.291 185 T C 0.582 175.167 174.700 -0.191 0.000 1.045 185 T CA -0.688 61.342 62.100 -0.116 0.000 1.015 185 T CB 1.562 70.372 68.868 -0.096 0.000 1.103 185 T HN 0.297 nan 8.240 nan 0.000 0.496 186 L N 1.737 122.828 121.223 -0.221 0.000 2.187 186 L HA 0.101 4.444 4.340 0.005 0.000 0.213 186 L C 2.608 179.335 176.870 -0.238 0.000 1.100 186 L CA 2.363 57.022 54.840 -0.303 0.000 0.765 186 L CB -1.299 40.522 42.059 -0.397 0.000 0.904 186 L HN 0.953 nan 8.230 nan 0.000 0.437 187 A N -1.106 121.608 122.820 -0.177 0.000 1.930 187 A HA -0.171 4.153 4.320 0.005 0.000 0.217 187 A C 1.961 179.453 177.584 -0.155 0.000 1.175 187 A CA 1.623 53.576 52.037 -0.140 0.000 0.627 187 A CB -0.591 18.347 19.000 -0.103 0.000 0.815 187 A HN 0.507 nan 8.150 nan 0.000 0.443 188 D N -0.101 120.192 120.400 -0.179 0.000 2.117 188 D HA -0.100 4.543 4.640 0.005 0.000 0.198 188 D C 2.109 178.262 176.300 -0.245 0.000 0.982 188 D CA 1.475 55.361 54.000 -0.191 0.000 0.828 188 D CB -0.436 40.250 40.800 -0.190 0.000 0.967 188 D HN 0.235 nan 8.370 nan 0.000 0.464 189 V N 0.941 120.653 119.914 -0.335 0.000 2.307 189 V HA -0.192 3.931 4.120 0.005 0.000 0.245 189 V C 2.721 178.665 176.094 -0.249 0.000 1.045 189 V CA 1.023 63.089 62.300 -0.390 0.000 1.024 189 V CB -0.477 31.020 31.823 -0.543 0.000 0.651 189 V HN 0.037 nan 8.190 nan 0.000 0.449 190 V N 0.109 119.900 119.914 -0.205 0.000 2.295 190 V HA -0.282 3.841 4.120 0.005 0.000 0.246 190 V C 2.577 178.585 176.094 -0.144 0.000 1.049 190 V CA 2.466 64.672 62.300 -0.156 0.000 1.024 190 V CB -0.803 30.951 31.823 -0.116 0.000 0.648 190 V HN 0.513 nan 8.190 nan 0.000 0.447 191 R N -0.296 120.126 120.500 -0.129 0.000 2.105 191 R HA -0.173 4.170 4.340 0.005 0.000 0.239 191 R C 2.282 178.523 176.300 -0.098 0.000 1.135 191 R CA 2.126 58.166 56.100 -0.099 0.000 0.967 191 R CB -0.398 29.845 30.300 -0.095 0.000 0.861 191 R HN 0.548 nan 8.270 nan 0.000 0.442 192 T N 1.262 115.736 114.554 -0.133 0.000 2.732 192 T HA -0.059 4.294 4.350 0.005 0.000 0.261 192 T C 1.797 176.450 174.700 -0.078 0.000 1.040 192 T CA 1.310 63.343 62.100 -0.111 0.000 1.145 192 T CB -0.136 68.628 68.868 -0.174 0.000 0.866 192 T HN 0.156 nan 8.240 nan 0.000 0.427 193 L N 0.888 121.970 121.223 -0.234 0.000 2.079 193 L HA -0.136 4.207 4.340 0.005 0.000 0.210 193 L C 3.033 179.445 176.870 -0.764 0.000 1.081 193 L CA 1.260 55.755 54.840 -0.575 0.000 0.752 193 L CB -0.695 40.993 42.059 -0.618 0.000 0.896 193 L HN 0.253 nan 8.230 nan 0.000 0.433 194 A N 0.223 122.844 122.820 -0.332 0.000 1.877 194 A HA -0.275 4.048 4.320 0.005 0.000 0.216 194 A C 2.333 179.921 177.584 0.007 0.000 1.186 194 A CA 2.135 54.118 52.037 -0.089 0.000 0.620 194 A CB -0.434 18.559 19.000 -0.011 0.000 0.822 194 A HN 0.288 nan 8.150 nan 0.000 0.443 195 K N -0.405 120.010 120.400 0.025 0.000 2.026 195 K HA -0.066 4.257 4.320 0.005 0.000 0.208 195 K C 1.941 178.584 176.600 0.073 0.000 1.048 195 K CA 1.712 58.076 56.287 0.129 0.000 0.929 195 K CB -0.749 31.872 32.500 0.202 0.000 0.713 195 K HN 0.331 nan 8.250 nan 0.000 0.439 196 G N -0.372 108.390 108.800 -0.064 0.000 2.422 196 G HA2 -0.197 3.766 3.960 0.005 0.000 0.218 196 G HA3 -0.197 3.766 3.960 0.005 0.000 0.218 196 G C 1.401 176.228 174.900 -0.122 0.000 1.146 196 G CA 0.750 45.604 45.100 -0.410 0.000 0.769 196 G HN 0.339 nan 8.290 nan 0.000 0.547 197 F N 0.780 120.709 119.950 -0.036 0.000 2.113 197 F HA -0.020 4.511 4.527 0.005 0.000 0.297 197 F C 2.873 178.673 175.800 0.001 0.000 1.103 197 F CA 1.042 59.042 58.000 -0.001 0.000 1.248 197 F CB -0.029 38.989 39.000 0.030 0.000 0.999 197 F HN 0.182 nan 8.300 nan 0.000 0.475 198 E N 0.661 120.998 120.200 0.229 0.000 2.110 198 E HA -0.246 4.107 4.350 0.005 0.000 0.193 198 E C 2.131 178.711 176.600 -0.033 0.000 0.988 198 E CA 1.045 57.526 56.400 0.135 0.000 0.804 198 E CB -0.244 29.615 29.700 0.265 0.000 0.745 198 E HN 0.432 nan 8.360 nan 0.000 0.458 199 L N 0.812 122.026 121.223 -0.014 0.000 2.017 199 L HA -0.197 4.146 4.340 0.005 0.000 0.208 199 L C 2.166 178.957 176.870 -0.131 0.000 1.073 199 L CA 1.239 56.002 54.840 -0.129 0.000 0.745 199 L CB -0.062 41.920 42.059 -0.129 0.000 0.894 199 L HN 0.162 nan 8.230 nan 0.000 0.432 200 L N -0.584 120.600 121.223 -0.066 0.000 2.201 200 L HA -0.132 4.211 4.340 0.005 0.000 0.212 200 L C 2.830 179.682 176.870 -0.030 0.000 1.105 200 L CA 0.559 55.378 54.840 -0.036 0.000 0.775 200 L CB -0.582 41.489 42.059 0.020 0.000 0.913 200 L HN 0.293 nan 8.230 nan 0.000 0.440 201 R N 0.059 120.544 120.500 -0.024 0.000 2.092 201 R HA -0.086 4.257 4.340 0.005 0.000 0.231 201 R C 2.163 178.423 176.300 -0.067 0.000 1.119 201 R CA 1.057 57.141 56.100 -0.027 0.000 0.970 201 R CB -0.381 29.915 30.300 -0.006 0.000 0.864 201 R HN 0.295 nan 8.270 nan 0.000 0.440 202 I N 0.893 121.382 120.570 -0.135 0.000 2.163 202 I HA -0.211 3.962 4.170 0.005 0.000 0.243 202 I C 2.543 178.594 176.117 -0.109 0.000 1.085 202 I CA 1.184 62.381 61.300 -0.172 0.000 1.347 202 I CB -1.158 36.664 38.000 -0.297 0.000 1.044 202 I HN -0.107 nan 8.210 nan 0.000 0.408 203 V N 0.863 120.723 119.914 -0.090 0.000 2.332 203 V HA -0.227 3.896 4.120 0.005 0.000 0.248 203 V C 2.612 178.691 176.094 -0.024 0.000 1.055 203 V CA 1.615 63.882 62.300 -0.055 0.000 1.038 203 V CB -0.589 31.207 31.823 -0.045 0.000 0.651 203 V HN 0.369 nan 8.190 nan 0.000 0.450 204 E N 0.184 120.372 120.200 -0.019 0.000 2.051 204 E HA -0.219 4.134 4.350 0.005 0.000 0.192 204 E C 2.214 178.828 176.600 0.024 0.000 0.991 204 E CA 1.335 57.737 56.400 0.002 0.000 0.799 204 E CB -0.268 29.432 29.700 -0.000 0.000 0.748 204 E HN 0.706 nan 8.360 nan 0.000 0.449 205 E N 0.133 120.342 120.200 0.015 0.000 2.204 205 E HA -0.117 4.236 4.350 0.005 0.000 0.194 205 E C 1.858 178.522 176.600 0.106 0.000 0.989 205 E CA 0.267 56.698 56.400 0.052 0.000 0.824 205 E CB 0.084 29.795 29.700 0.019 0.000 0.756 205 E HN 0.099 nan 8.360 nan 0.000 0.477 206 I N 0.970 121.564 120.570 0.040 0.000 3.226 206 I HA -0.089 4.084 4.170 0.005 0.000 0.277 206 I C 2.215 178.425 176.117 0.154 0.000 1.243 206 I CA 0.650 61.975 61.300 0.042 0.000 1.459 206 I CB -0.448 37.502 38.000 -0.084 0.000 1.093 206 I HN 0.005 nan 8.210 nan 0.000 0.453 207 R N 1.941 122.503 120.500 0.103 0.000 2.119 207 R HA -0.162 4.181 4.340 0.005 0.000 0.246 207 R C -0.630 175.740 176.300 0.117 0.000 1.146 207 R CA 2.131 58.283 56.100 0.086 0.000 0.962 207 R CB -1.147 29.182 30.300 0.048 0.000 0.863 207 R HN 0.245 nan 8.270 nan 0.000 0.442 208 P HA -0.156 nan 4.420 nan 0.000 0.218 208 P C 0.610 177.961 177.300 0.085 0.000 1.149 208 P CA 1.411 64.562 63.100 0.085 0.000 0.817 208 P CB -0.174 31.548 31.700 0.036 0.000 0.785 209 Y N -0.149 120.182 120.300 0.051 0.000 2.263 209 Y HA -0.094 4.459 4.550 0.005 0.000 0.292 209 Y C 2.689 178.608 175.900 0.031 0.000 1.130 209 Y CA 0.550 58.681 58.100 0.051 0.000 1.179 209 Y CB -1.191 37.276 38.460 0.012 0.000 0.998 209 Y HN -0.168 nan 8.280 nan 0.000 0.532 210 I N -0.769 119.914 120.570 0.188 0.000 2.179 210 I HA -0.243 3.930 4.170 0.005 0.000 0.242 210 I C 2.289 178.443 176.117 0.063 0.000 1.088 210 I CA 1.192 62.548 61.300 0.094 0.000 1.357 210 I CB -1.309 36.727 38.000 0.059 0.000 1.051 210 I HN 0.080 nan 8.210 nan 0.000 0.409 211 V N 0.744 120.688 119.914 0.050 0.000 2.287 211 V HA -0.293 3.830 4.120 0.005 0.000 0.248 211 V C 2.528 178.628 176.094 0.010 0.000 1.053 211 V CA 2.025 64.332 62.300 0.011 0.000 1.027 211 V CB -0.735 31.079 31.823 -0.015 0.000 0.646 211 V HN 0.432 nan 8.190 nan 0.000 0.447 212 E N -0.336 119.886 120.200 0.036 0.000 2.204 212 E HA -0.189 4.164 4.350 0.005 0.000 0.195 212 E C 2.080 178.717 176.600 0.061 0.000 0.990 212 E CA 0.846 57.278 56.400 0.052 0.000 0.821 212 E CB -0.098 29.660 29.700 0.097 0.000 0.750 212 E HN 0.563 nan 8.360 nan 0.000 0.477 213 L N -0.434 120.829 121.223 0.067 0.000 2.395 213 L HA 0.035 4.378 4.340 0.005 0.000 0.218 213 L C 1.567 178.457 176.870 0.033 0.000 1.130 213 L CA 0.321 55.196 54.840 0.059 0.000 0.826 213 L CB -0.623 41.471 42.059 0.059 0.000 0.941 213 L HN 0.360 nan 8.230 nan 0.000 0.451 214 G N 0.676 109.488 108.800 0.019 0.000 2.634 214 G HA2 -0.407 3.557 3.960 0.005 0.000 0.309 214 G HA3 -0.407 3.557 3.960 0.005 0.000 0.309 214 G C 0.695 175.599 174.900 0.007 0.000 1.265 214 G CA 0.605 45.708 45.100 0.005 0.000 0.998 214 G HN 0.390 nan 8.290 nan 0.000 0.551 215 E N 0.892 121.095 120.200 0.005 0.000 2.268 215 E HA -0.054 4.299 4.350 0.005 0.000 0.195 215 E C 1.925 178.529 176.600 0.008 0.000 0.995 215 E CA 0.875 57.277 56.400 0.004 0.000 0.836 215 E CB -0.033 29.668 29.700 0.002 0.000 0.763 215 E HN 0.490 nan 8.360 nan 0.000 0.491 216 E N -0.104 120.104 120.200 0.013 0.000 2.512 216 E HA -0.016 4.337 4.350 0.005 0.000 0.195 216 E C 1.302 177.911 176.600 0.016 0.000 1.083 216 E CA 0.171 56.580 56.400 0.016 0.000 0.873 216 E CB 0.497 30.211 29.700 0.023 0.000 0.897 216 E HN 0.249 nan 8.360 nan 0.000 0.514 217 G N 0.404 109.213 108.800 0.015 0.000 3.453 217 G HA2 -0.015 3.948 3.960 0.005 0.000 0.263 217 G HA3 -0.015 3.948 3.960 0.005 0.000 0.263 217 G C 1.342 176.246 174.900 0.008 0.000 1.060 217 G CA -0.384 44.725 45.100 0.015 0.000 0.793 217 G HN 0.074 nan 8.290 nan 0.000 0.532 218 R N -0.243 120.260 120.500 0.005 0.000 2.082 218 R HA -0.080 4.264 4.340 0.005 0.000 0.234 218 R C 2.106 178.407 176.300 0.001 0.000 1.136 218 R CA 1.327 57.429 56.100 0.002 0.000 0.935 218 R CB -0.233 30.068 30.300 0.001 0.000 0.842 218 R HN 0.267 nan 8.270 nan 0.000 0.430 219 L N 0.724 121.947 121.223 0.000 0.000 2.042 219 L HA -0.148 4.195 4.340 0.005 0.000 0.210 219 L C 2.572 179.440 176.870 -0.004 0.000 1.076 219 L CA 2.110 56.949 54.840 -0.002 0.000 0.749 219 L CB -0.970 41.087 42.059 -0.002 0.000 0.893 219 L HN 0.333 nan 8.230 nan 0.000 0.432 220 A N -0.744 122.074 122.820 -0.003 0.000 1.933 220 A HA -0.214 4.109 4.320 0.005 0.000 0.218 220 A C 2.479 180.060 177.584 -0.006 0.000 1.175 220 A CA 1.600 53.633 52.037 -0.007 0.000 0.628 220 A CB -0.436 18.561 19.000 -0.005 0.000 0.814 220 A HN 0.371 nan 8.150 nan 0.000 0.444 221 R N -1.089 119.410 120.500 -0.001 0.000 2.066 221 R HA -0.030 4.313 4.340 0.005 0.000 0.232 221 R C 2.265 178.564 176.300 -0.002 0.000 1.131 221 R CA 1.727 57.826 56.100 -0.001 0.000 0.955 221 R CB -0.394 29.907 30.300 0.001 0.000 0.851 221 R HN 0.541 nan 8.270 nan 0.000 0.432 222 M N 0.375 119.974 119.600 -0.002 0.000 2.159 222 M HA -0.222 4.261 4.480 0.005 0.000 0.263 222 M C 2.251 178.549 176.300 -0.002 0.000 1.063 222 M CA 1.738 57.037 55.300 -0.001 0.000 1.110 222 M CB -0.178 32.421 32.600 -0.001 0.000 1.374 222 M HN 0.177 nan 8.290 nan 0.000 0.411 223 Q N 0.236 120.034 119.800 -0.004 0.000 2.046 223 Q HA -0.109 4.234 4.340 0.005 0.000 0.200 223 Q C 2.110 178.105 176.000 -0.007 0.000 0.975 223 Q CA 1.231 57.030 55.803 -0.006 0.000 0.836 223 Q CB -0.175 28.558 28.738 -0.010 0.000 0.896 223 Q HN 0.528 nan 8.270 nan 0.000 0.428 224 L N 0.191 121.408 121.223 -0.011 0.000 2.083 224 L HA -0.197 4.146 4.340 0.005 0.000 0.209 224 L C 2.665 179.529 176.870 -0.010 0.000 1.083 224 L CA 1.059 55.890 54.840 -0.015 0.000 0.752 224 L CB -0.416 41.633 42.059 -0.017 0.000 0.899 224 L HN 0.209 nan 8.230 nan 0.000 0.433 225 R N 0.114 120.611 120.500 -0.005 0.000 2.070 225 R HA -0.163 4.180 4.340 0.005 0.000 0.233 225 R C 2.231 178.532 176.300 0.003 0.000 1.137 225 R CA 1.349 57.449 56.100 -0.001 0.000 0.945 225 R CB 0.003 30.303 30.300 0.001 0.000 0.845 225 R HN 0.249 nan 8.270 nan 0.000 0.430 226 E N 0.830 121.032 120.200 0.004 0.000 2.085 226 E HA -0.189 4.164 4.350 0.005 0.000 0.194 226 E C 2.068 178.675 176.600 0.012 0.000 0.994 226 E CA 1.007 57.412 56.400 0.009 0.000 0.801 226 E CB -0.228 29.477 29.700 0.008 0.000 0.743 226 E HN 0.409 nan 8.360 nan 0.000 0.453 227 L N 0.469 121.697 121.223 0.008 0.000 2.156 227 L HA -0.083 4.260 4.340 0.005 0.000 0.208 227 L C 2.149 179.022 176.870 0.005 0.000 1.095 227 L CA 1.638 56.484 54.840 0.011 0.000 0.770 227 L CB -0.216 41.845 42.059 0.003 0.000 0.914 227 L HN 0.209 nan 8.230 nan 0.000 0.439 228 T N -5.561 108.989 114.554 -0.006 0.000 3.044 228 T HA 0.116 4.469 4.350 0.005 0.000 0.260 228 T C 1.065 175.763 174.700 -0.004 0.000 1.019 228 T CA -0.369 61.719 62.100 -0.020 0.000 0.921 228 T CB 0.412 69.259 68.868 -0.035 0.000 1.053 228 T HN 0.157 nan 8.240 nan 0.000 0.533 229 E N 2.042 122.248 120.200 0.010 0.000 2.336 229 E HA -0.247 4.106 4.350 0.005 0.000 0.247 229 E C 0.461 177.074 176.600 0.023 0.000 0.953 229 E CA 2.150 58.560 56.400 0.017 0.000 0.997 229 E CB -0.194 29.520 29.700 0.023 0.000 0.972 229 E HN 0.541 nan 8.360 nan 0.000 0.542 230 D N -0.008 120.414 120.400 0.037 0.000 2.460 230 D HA 0.048 4.692 4.640 0.005 0.000 0.229 230 D C 1.263 177.601 176.300 0.063 0.000 1.170 230 D CA 0.048 54.076 54.000 0.047 0.000 0.827 230 D CB 0.596 41.427 40.800 0.051 0.000 0.973 230 D HN -0.002 nan 8.370 nan 0.000 0.496 231 V N 1.838 121.775 119.914 0.038 0.000 2.358 231 V HA -0.236 3.887 4.120 0.005 0.000 0.246 231 V C 2.445 178.552 176.094 0.021 0.000 1.047 231 V CA 1.982 64.288 62.300 0.010 0.000 1.035 231 V CB -0.273 31.473 31.823 -0.128 0.000 0.658 231 V HN 0.308 nan 8.190 nan 0.000 0.452 232 D N 0.249 120.663 120.400 0.023 0.000 2.097 232 D HA -0.240 4.403 4.640 0.005 0.000 0.195 232 D C 1.552 177.896 176.300 0.074 0.000 0.989 232 D CA 1.771 55.803 54.000 0.053 0.000 0.827 232 D CB -0.617 40.211 40.800 0.045 0.000 0.966 232 D HN 0.382 nan 8.370 nan 0.000 0.456 233 D N 0.708 121.145 120.400 0.062 0.000 2.144 233 D HA -0.104 4.540 4.640 0.005 0.000 0.199 233 D C 2.269 178.616 176.300 0.079 0.000 0.984 233 D CA 0.335 54.372 54.000 0.061 0.000 0.834 233 D CB -0.508 40.320 40.800 0.047 0.000 0.955 233 D HN 0.252 nan 8.370 nan 0.000 0.465 234 L N 0.219 121.501 121.223 0.098 0.000 2.046 234 L HA -0.148 4.195 4.340 0.005 0.000 0.208 234 L C 2.232 179.186 176.870 0.140 0.000 1.077 234 L CA 0.974 55.889 54.840 0.126 0.000 0.747 234 L CB -0.089 42.077 42.059 0.178 0.000 0.896 234 L HN 0.033 nan 8.230 nan 0.000 0.432 235 L N -1.537 119.772 121.223 0.142 0.000 2.093 235 L HA -0.201 4.142 4.340 0.005 0.000 0.208 235 L C 2.451 179.410 176.870 0.149 0.000 1.085 235 L CA 0.736 55.654 54.840 0.131 0.000 0.755 235 L CB -0.564 41.567 42.059 0.120 0.000 0.904 235 L HN 0.097 nan 8.230 nan 0.000 0.435 236 V N 0.222 120.218 119.914 0.137 0.000 2.407 236 V HA -0.275 3.848 4.120 0.005 0.000 0.248 236 V C 2.367 178.521 176.094 0.100 0.000 1.055 236 V CA 1.602 63.975 62.300 0.122 0.000 1.049 236 V CB -0.300 31.575 31.823 0.086 0.000 0.662 236 V HN 0.354 nan 8.190 nan 0.000 0.455 237 L N -1.084 120.194 121.223 0.091 0.000 2.156 237 L HA -0.124 4.219 4.340 0.005 0.000 0.208 237 L C 2.313 179.267 176.870 0.140 0.000 1.095 237 L CA 1.184 56.076 54.840 0.088 0.000 0.770 237 L CB -0.388 41.720 42.059 0.081 0.000 0.914 237 L HN 0.298 nan 8.230 nan 0.000 0.439 238 L N -0.503 120.819 121.223 0.165 0.000 2.093 238 L HA -0.198 4.145 4.340 0.005 0.000 0.208 238 L C 2.426 179.468 176.870 0.287 0.000 1.085 238 L CA 1.201 56.190 54.840 0.248 0.000 0.755 238 L CB -0.230 41.945 42.059 0.194 0.000 0.904 238 L HN 0.224 nan 8.230 nan 0.000 0.435 239 I N -0.730 119.969 120.570 0.215 0.000 2.315 239 I HA -0.316 3.857 4.170 0.005 0.000 0.248 239 I C 2.488 178.726 176.117 0.202 0.000 1.117 239 I CA 1.389 62.822 61.300 0.221 0.000 1.404 239 I CB -0.126 37.999 38.000 0.209 0.000 1.071 239 I HN 0.272 nan 8.210 nan 0.000 0.419 240 M N -0.253 119.443 119.600 0.160 0.000 2.254 240 M HA -0.172 4.311 4.480 0.005 0.000 0.265 240 M C 1.394 177.845 176.300 0.253 0.000 1.066 240 M CA 1.417 56.810 55.300 0.154 0.000 1.123 240 M CB -0.297 32.295 32.600 -0.015 0.000 1.388 240 M HN 0.128 nan 8.290 nan 0.000 0.425 241 D N -1.017 119.483 120.400 0.166 0.000 2.249 241 D HA -0.043 4.600 4.640 0.005 0.000 0.205 241 D C 0.938 177.046 176.300 -0.319 0.000 0.962 241 D CA 1.238 55.181 54.000 -0.095 0.000 0.860 241 D CB 0.231 40.855 40.800 -0.293 0.000 0.955 241 D HN 0.371 nan 8.370 nan 0.000 0.505 242 Y N -0.048 120.345 120.300 0.155 0.000 2.471 242 Y HA 0.156 4.709 4.550 0.005 0.000 0.249 242 Y C 0.813 176.870 175.900 0.262 0.000 1.116 242 Y CA -0.476 57.728 58.100 0.174 0.000 1.240 242 Y CB 0.135 38.667 38.460 0.120 0.000 1.251 242 Y HN -0.212 nan 8.280 nan 0.000 0.527 243 S N -0.658 115.232 115.700 0.317 0.000 2.558 243 S HA -0.054 4.419 4.470 0.005 0.000 0.288 243 S C 1.682 176.352 174.600 0.117 0.000 1.318 243 S CA 0.269 58.609 58.200 0.233 0.000 1.056 243 S CB 1.542 64.836 63.200 0.156 0.000 0.853 243 S HN 0.290 nan 8.310 nan 0.000 0.505 244 S N 1.756 117.346 115.700 -0.183 0.000 2.387 244 S HA -0.112 4.361 4.470 0.005 0.000 0.230 244 S C 0.573 175.111 174.600 -0.103 0.000 1.035 244 S CA 1.175 59.166 58.200 -0.349 0.000 1.014 244 S CB -0.454 62.270 63.200 -0.793 0.000 0.836 244 S HN 0.847 nan 8.310 nan 0.000 0.466 245 E N 0.482 120.648 120.200 -0.057 0.000 2.299 245 E HA 0.320 4.673 4.350 0.005 0.000 0.265 245 E C -0.878 175.751 176.600 0.048 0.000 0.911 245 E CA -0.757 55.641 56.400 -0.003 0.000 0.789 245 E CB 1.254 30.945 29.700 -0.015 0.000 1.246 245 E HN 0.113 nan 8.360 nan 0.000 0.427 246 E N 1.078 121.319 120.200 0.067 0.000 2.502 246 E HA 0.055 4.409 4.350 0.005 0.000 0.261 246 E C -1.420 175.236 176.600 0.094 0.000 0.974 246 E CA 0.317 56.785 56.400 0.113 0.000 0.936 246 E CB 0.668 30.432 29.700 0.106 0.000 0.926 246 E HN 0.200 nan 8.360 nan 0.000 0.459 247 V N 4.298 124.284 119.914 0.121 0.000 2.760 247 V HA 0.301 4.424 4.120 0.005 0.000 0.309 247 V C -0.603 175.537 176.094 0.078 0.000 1.077 247 V CA -0.662 61.688 62.300 0.083 0.000 0.910 247 V CB 1.918 33.794 31.823 0.088 0.000 1.008 247 V HN 0.831 nan 8.190 nan 0.000 0.424 248 E N 2.849 123.073 120.200 0.040 0.000 2.371 248 E HA 0.140 4.493 4.350 0.005 0.000 0.257 248 E C 0.673 177.300 176.600 0.045 0.000 1.134 248 E CA 0.227 56.644 56.400 0.027 0.000 0.919 248 E CB 1.230 30.915 29.700 -0.026 0.000 1.025 248 E HN 0.852 nan 8.360 nan 0.000 0.438 249 E N 1.685 121.926 120.200 0.068 0.000 2.031 249 E HA -0.273 4.080 4.350 0.005 0.000 0.193 249 E C 1.683 178.305 176.600 0.037 0.000 0.994 249 E CA 1.331 57.755 56.400 0.040 0.000 0.800 249 E CB 0.102 29.833 29.700 0.051 0.000 0.752 249 E HN 0.552 nan 8.360 nan 0.000 0.447 250 E N -0.644 119.575 120.200 0.031 0.000 2.130 250 E HA -0.188 4.165 4.350 0.005 0.000 0.196 250 E C 1.883 178.500 176.600 0.028 0.000 0.998 250 E CA 1.738 58.153 56.400 0.025 0.000 0.806 250 E CB 0.033 29.741 29.700 0.013 0.000 0.738 250 E HN 0.298 nan 8.360 nan 0.000 0.459 251 T N 0.171 114.743 114.554 0.030 0.000 2.857 251 T HA -0.058 4.295 4.350 0.005 0.000 0.266 251 T C 1.782 176.517 174.700 0.059 0.000 1.048 251 T CA 1.036 63.158 62.100 0.037 0.000 1.139 251 T CB -0.116 68.773 68.868 0.036 0.000 0.874 251 T HN 0.277 nan 8.240 nan 0.000 0.455 252 A N 1.572 124.433 122.820 0.068 0.000 1.898 252 A HA -0.121 4.203 4.320 0.005 0.000 0.216 252 A C 2.242 179.887 177.584 0.101 0.000 1.181 252 A CA 1.231 53.326 52.037 0.097 0.000 0.620 252 A CB -0.593 18.460 19.000 0.088 0.000 0.819 252 A HN 0.528 nan 8.150 nan 0.000 0.442 253 Q N -0.153 119.690 119.800 0.072 0.000 2.226 253 Q HA -0.139 4.204 4.340 0.005 0.000 0.204 253 Q C 1.391 177.424 176.000 0.056 0.000 0.975 253 Q CA 1.258 57.101 55.803 0.066 0.000 0.866 253 Q CB -0.196 28.569 28.738 0.045 0.000 0.915 253 Q HN 0.620 nan 8.270 nan 0.000 0.440 254 N N 0.199 118.928 118.700 0.047 0.000 2.376 254 N HA -0.035 4.708 4.740 0.005 0.000 0.177 254 N C 1.639 177.165 175.510 0.027 0.000 1.024 254 N CA 0.689 53.754 53.050 0.026 0.000 0.893 254 N CB 0.167 38.663 38.487 0.015 0.000 0.980 254 N HN 0.211 nan 8.380 nan 0.000 0.439 255 I N 1.050 121.665 120.570 0.076 0.000 2.252 255 I HA -0.160 4.013 4.170 0.005 0.000 0.245 255 I C 2.312 178.506 176.117 0.127 0.000 1.102 255 I CA 0.583 61.960 61.300 0.129 0.000 1.385 255 I CB -1.040 37.095 38.000 0.224 0.000 1.064 255 I HN 0.073 nan 8.210 nan 0.000 0.414 256 L N 0.976 122.281 121.223 0.137 0.000 1.989 256 L HA -0.225 4.118 4.340 0.005 0.000 0.211 256 L C 2.571 179.434 176.870 -0.011 0.000 1.071 256 L CA 1.956 56.868 54.840 0.120 0.000 0.749 256 L CB -0.936 41.234 42.059 0.185 0.000 0.890 256 L HN 0.179 nan 8.230 nan 0.000 0.431 257 Q N -0.370 119.431 119.800 0.001 0.000 2.152 257 Q HA -0.282 4.061 4.340 0.005 0.000 0.206 257 Q C 2.052 177.997 176.000 -0.092 0.000 0.985 257 Q CA 2.221 58.005 55.803 -0.032 0.000 0.863 257 Q CB -0.405 28.321 28.738 -0.019 0.000 0.904 257 Q HN 0.704 nan 8.270 nan 0.000 0.422 258 D N -1.084 119.236 120.400 -0.134 0.000 2.097 258 D HA -0.120 4.523 4.640 0.005 0.000 0.197 258 D C 1.430 177.502 176.300 -0.379 0.000 0.984 258 D CA 0.884 54.732 54.000 -0.254 0.000 0.826 258 D CB -0.088 40.521 40.800 -0.319 0.000 0.973 258 D HN 0.174 nan 8.370 nan 0.000 0.460 259 F N -0.101 119.624 119.950 -0.375 0.000 2.558 259 F HA 0.162 4.692 4.527 0.005 0.000 0.298 259 F C 1.875 177.440 175.800 -0.392 0.000 1.119 259 F CA 0.296 57.980 58.000 -0.526 0.000 1.451 259 F CB 0.100 38.367 39.000 -1.222 0.000 1.091 259 F HN 0.043 nan 8.300 nan 0.000 0.563 260 I N -0.674 119.807 120.570 -0.147 0.000 3.059 260 I HA -0.120 4.053 4.170 0.005 0.000 0.270 260 I C 1.869 177.963 176.117 -0.039 0.000 1.238 260 I CA 1.304 62.575 61.300 -0.049 0.000 1.478 260 I CB -0.300 37.690 38.000 -0.017 0.000 1.097 260 I HN 0.240 nan 8.210 nan 0.000 0.455 261 T N -2.744 111.767 114.554 -0.070 0.000 3.413 261 T HA 0.096 4.449 4.350 0.005 0.000 0.187 261 T C 1.781 176.437 174.700 -0.073 0.000 0.961 261 T CA -0.247 61.820 62.100 -0.055 0.000 1.085 261 T CB -0.164 68.675 68.868 -0.049 0.000 1.345 261 T HN -0.036 nan 8.240 nan 0.000 0.326 262 R N 1.588 122.026 120.500 -0.104 0.000 2.148 262 R HA -0.034 4.309 4.340 0.005 0.000 0.230 262 R C 1.207 177.426 176.300 -0.136 0.000 1.120 262 R CA 1.133 57.164 56.100 -0.115 0.000 0.902 262 R CB -0.291 29.926 30.300 -0.139 0.000 0.839 262 R HN 0.382 nan 8.270 nan 0.000 0.431 263 R N 1.056 121.409 120.500 -0.244 0.000 2.531 263 R HA 0.049 4.392 4.340 0.005 0.000 0.273 263 R C -0.687 175.543 176.300 -0.117 0.000 1.070 263 R CA -0.358 55.581 56.100 -0.269 0.000 1.112 263 R CB 0.813 30.757 30.300 -0.594 0.000 1.049 263 R HN 0.246 nan 8.270 nan 0.000 0.508 264 E N 4.355 124.562 120.200 0.012 0.000 2.229 264 E HA 0.135 4.488 4.350 0.005 0.000 0.283 264 E C -2.085 174.707 176.600 0.319 0.000 1.030 264 E CA -1.884 54.596 56.400 0.134 0.000 0.836 264 E CB 1.404 31.162 29.700 0.096 0.000 1.068 264 E HN 0.443 nan 8.360 nan 0.000 0.401 265 P HA -0.004 nan 4.420 nan 0.000 0.241 265 P C -0.411 177.012 177.300 0.205 0.000 1.760 265 P CA -0.075 63.237 63.100 0.355 0.000 1.081 265 P CB -0.287 31.630 31.700 0.362 0.000 1.975 266 S N 1.968 117.789 115.700 0.201 0.000 2.578 266 S HA 0.456 4.929 4.470 0.005 0.000 0.283 266 S C -1.743 172.912 174.600 0.091 0.000 1.195 266 S CA -1.603 56.672 58.200 0.125 0.000 1.050 266 S CB 1.256 64.526 63.200 0.118 0.000 1.012 266 S HN -0.070 nan 8.310 nan 0.000 0.511 267 P HA -0.179 nan 4.420 nan 0.000 0.216 267 P C 1.168 178.492 177.300 0.040 0.000 1.167 267 P CA 1.283 64.397 63.100 0.023 0.000 0.914 267 P CB -0.143 31.563 31.700 0.011 0.000 0.793 268 I N -1.268 119.337 120.570 0.058 0.000 2.226 268 I HA -0.193 3.980 4.170 0.005 0.000 0.245 268 I C 2.528 178.714 176.117 0.115 0.000 1.100 268 I CA 1.704 63.048 61.300 0.074 0.000 1.374 268 I CB -1.368 36.673 38.000 0.067 0.000 1.057 268 I HN -0.042 nan 8.210 nan 0.000 0.413 269 S N 0.378 116.167 115.700 0.149 0.000 2.368 269 S HA -0.094 4.379 4.470 0.005 0.000 0.225 269 S C 2.143 176.932 174.600 0.315 0.000 1.030 269 S CA 1.248 59.590 58.200 0.237 0.000 0.999 269 S CB -0.334 63.047 63.200 0.302 0.000 0.844 269 S HN 0.360 nan 8.310 nan 0.000 0.459 270 I N 1.731 122.402 120.570 0.168 0.000 2.179 270 I HA -0.175 3.998 4.170 0.005 0.000 0.242 270 I C 2.730 178.925 176.117 0.131 0.000 1.088 270 I CA 1.438 62.731 61.300 -0.012 0.000 1.357 270 I CB -0.572 37.303 38.000 -0.209 0.000 1.051 270 I HN 0.442 nan 8.210 nan 0.000 0.409 271 S N 0.899 116.672 115.700 0.121 0.000 2.368 271 S HA -0.178 4.295 4.470 0.005 0.000 0.225 271 S C 2.205 176.971 174.600 0.277 0.000 1.030 271 S CA 0.686 58.997 58.200 0.185 0.000 0.999 271 S CB -0.403 62.853 63.200 0.093 0.000 0.844 271 S HN 0.299 nan 8.310 nan 0.000 0.459 272 R N 1.010 121.637 120.500 0.212 0.000 2.083 272 R HA 0.031 4.374 4.340 0.005 0.000 0.237 272 R C 2.408 178.818 176.300 0.183 0.000 1.137 272 R CA 1.448 57.658 56.100 0.184 0.000 0.951 272 R CB -1.456 28.936 30.300 0.153 0.000 0.851 272 R HN 0.479 nan 8.270 nan 0.000 0.434 273 V N 1.414 121.473 119.914 0.241 0.000 2.759 273 V HA -0.142 3.981 4.120 0.005 0.000 0.256 273 V C 2.209 178.430 176.094 0.212 0.000 1.080 273 V CA 1.095 63.542 62.300 0.245 0.000 1.101 273 V CB -0.384 31.693 31.823 0.424 0.000 0.698 273 V HN 0.232 nan 8.190 nan 0.000 0.477 274 L N 0.330 121.695 121.223 0.237 0.000 2.554 274 L HA 0.258 4.601 4.340 0.005 0.000 0.226 274 L C 1.616 178.503 176.870 0.027 0.000 1.137 274 L CA 0.898 55.876 54.840 0.231 0.000 0.863 274 L CB -0.281 42.023 42.059 0.408 0.000 0.985 274 L HN 0.552 nan 8.230 nan 0.000 0.451 275 G N -0.866 107.925 108.800 -0.016 0.000 2.141 275 G HA2 -0.278 3.685 3.960 0.005 0.000 0.195 275 G HA3 -0.278 3.685 3.960 0.005 0.000 0.195 275 G C -0.405 174.271 174.900 -0.373 0.000 1.012 275 G CA -0.632 44.350 45.100 -0.197 0.000 0.696 275 G HN 0.235 nan 8.290 nan 0.000 0.508 276 Y N 0.492 120.833 120.300 0.069 0.000 2.345 276 Y HA 0.469 5.021 4.550 0.004 0.000 0.331 276 Y C 0.303 176.233 175.900 0.050 0.000 0.959 276 Y CA -1.528 56.606 58.100 0.057 0.000 1.204 276 Y CB 1.613 40.106 38.460 0.054 0.000 1.135 276 Y HN 0.124 nan 8.280 nan 0.000 0.477 277 D N 3.783 124.272 120.400 0.150 0.000 2.540 277 D HA 0.128 4.771 4.640 0.005 0.000 0.237 277 D C -0.664 175.703 176.300 0.110 0.000 1.181 277 D CA 0.476 54.539 54.000 0.105 0.000 1.119 277 D CB -0.151 40.691 40.800 0.070 0.000 1.119 277 D HN 0.177 nan 8.370 nan 0.000 0.498 278 V N 2.955 122.939 119.914 0.117 0.000 2.732 278 V HA 0.269 4.392 4.120 0.005 0.000 0.310 278 V C 0.677 176.811 176.094 0.066 0.000 1.053 278 V CA -0.555 61.797 62.300 0.086 0.000 0.957 278 V CB 1.868 33.739 31.823 0.081 0.000 1.018 278 V HN 0.278 nan 8.190 nan 0.000 0.452 279 Q N 0.474 120.304 119.800 0.049 0.000 2.644 279 Q HA 0.214 4.557 4.340 0.005 0.000 0.220 279 Q C 0.628 176.648 176.000 0.034 0.000 0.866 279 Q CA 0.346 56.173 55.803 0.041 0.000 0.915 279 Q CB 0.281 29.039 28.738 0.034 0.000 1.191 279 Q HN 0.751 nan 8.270 nan 0.000 0.641 280 Q N -0.030 119.785 119.800 0.026 0.000 2.257 280 Q HA 0.549 4.892 4.340 0.005 0.000 0.255 280 Q C 0.290 176.298 176.000 0.014 0.000 0.920 280 Q CA 0.024 55.839 55.803 0.019 0.000 0.927 280 Q CB 1.466 30.213 28.738 0.014 0.000 1.229 280 Q HN 0.318 nan 8.270 nan 0.000 0.433 281 A N 3.901 126.728 122.820 0.013 0.000 1.948 281 A HA -0.232 4.091 4.320 0.005 0.000 0.220 281 A C 1.892 179.472 177.584 -0.007 0.000 1.177 281 A CA 2.061 54.101 52.037 0.004 0.000 0.636 281 A CB -0.848 18.155 19.000 0.006 0.000 0.815 281 A HN 0.900 nan 8.150 nan 0.000 0.449 282 A N -0.948 121.869 122.820 -0.005 0.000 2.125 282 A HA -0.164 4.159 4.320 0.005 0.000 0.219 282 A C 1.995 179.571 177.584 -0.014 0.000 1.156 282 A CA 1.439 53.470 52.037 -0.010 0.000 0.671 282 A CB -0.460 18.537 19.000 -0.006 0.000 0.794 282 A HN 0.708 nan 8.150 nan 0.000 0.459 283 Q N -0.402 119.392 119.800 -0.009 0.000 2.230 283 Q HA -0.021 4.322 4.340 0.005 0.000 0.202 283 Q C 1.812 177.795 176.000 -0.029 0.000 0.963 283 Q CA 0.917 56.714 55.803 -0.011 0.000 0.866 283 Q CB -0.323 28.417 28.738 0.003 0.000 0.931 283 Q HN 0.720 nan 8.270 nan 0.000 0.452 284 L N 0.967 122.165 121.223 -0.042 0.000 2.081 284 L HA -0.251 4.092 4.340 0.005 0.000 0.212 284 L C 1.658 178.479 176.870 -0.082 0.000 1.080 284 L CA 1.054 55.848 54.840 -0.076 0.000 0.754 284 L CB -0.599 41.412 42.059 -0.079 0.000 0.893 284 L HN 0.222 nan 8.230 nan 0.000 0.433 285 D N -0.079 120.285 120.400 -0.061 0.000 2.310 285 D HA -0.138 4.505 4.640 0.005 0.000 0.212 285 D C 1.333 177.604 176.300 -0.049 0.000 0.965 285 D CA 0.997 54.963 54.000 -0.057 0.000 0.879 285 D CB -0.019 40.755 40.800 -0.044 0.000 0.921 285 D HN 0.429 nan 8.370 nan 0.000 0.510 286 D N -0.160 120.216 120.400 -0.041 0.000 2.346 286 D HA 0.008 4.651 4.640 0.005 0.000 0.206 286 D C 0.472 176.754 176.300 -0.030 0.000 1.001 286 D CA 0.136 54.119 54.000 -0.028 0.000 0.871 286 D CB 0.866 41.656 40.800 -0.015 0.000 0.943 286 D HN -0.006 nan 8.370 nan 0.000 0.518 287 V N 2.642 122.525 119.914 -0.053 0.000 2.389 287 V HA 0.092 4.215 4.120 0.005 0.000 0.264 287 V C 0.106 176.158 176.094 -0.069 0.000 1.049 287 V CA -0.531 61.733 62.300 -0.061 0.000 0.932 287 V CB 0.722 32.473 31.823 -0.120 0.000 1.011 287 V HN -0.067 nan 8.190 nan 0.000 0.475 288 L N 6.793 128.003 121.223 -0.021 0.000 2.350 288 L HA 0.652 4.996 4.340 0.005 0.000 0.275 288 L C 0.060 176.950 176.870 0.034 0.000 1.099 288 L CA 0.341 55.179 54.840 -0.002 0.000 0.808 288 L CB 1.631 43.699 42.059 0.015 0.000 1.149 288 L HN 0.616 nan 8.230 nan 0.000 0.442 289 V N -1.015 118.937 119.914 0.062 0.000 3.087 289 V HA 0.832 4.955 4.120 0.005 0.000 0.306 289 V C -0.496 175.725 176.094 0.212 0.000 1.187 289 V CA -0.601 61.795 62.300 0.160 0.000 0.999 289 V CB 2.064 34.022 31.823 0.225 0.000 1.049 289 V HN 0.613 nan 8.190 nan 0.000 0.431 290 S N 1.731 117.539 115.700 0.180 0.000 2.532 290 S HA 0.840 5.313 4.470 0.005 0.000 0.299 290 S C 0.195 174.744 174.600 -0.084 0.000 1.105 290 S CA -0.065 58.193 58.200 0.097 0.000 1.018 290 S CB 1.563 64.787 63.200 0.041 0.000 1.021 290 S HN 1.644 nan 8.310 nan 0.000 0.483 291 A N 2.303 124.972 122.820 -0.251 0.000 2.498 291 A HA 0.268 4.591 4.320 0.005 0.000 0.239 291 A C 1.307 178.689 177.584 -0.336 0.000 1.068 291 A CA -0.014 51.638 52.037 -0.643 0.000 0.766 291 A CB 0.067 18.773 19.000 -0.490 0.000 1.003 291 A HN 0.902 nan 8.150 nan 0.000 0.497 292 R N 1.348 121.642 120.500 -0.343 0.000 2.092 292 R HA 0.077 4.420 4.340 0.005 0.000 0.231 292 R C 1.509 177.591 176.300 -0.362 0.000 1.119 292 R CA 2.147 58.067 56.100 -0.300 0.000 0.970 292 R CB -0.074 30.039 30.300 -0.312 0.000 0.864 292 R HN 1.601 nan 8.270 nan 0.000 0.440 293 G N -2.862 105.737 108.800 -0.335 0.000 2.205 293 G HA2 -0.246 3.717 3.960 0.005 0.000 0.180 293 G HA3 -0.246 3.717 3.960 0.005 0.000 0.180 293 G C 0.598 175.365 174.900 -0.222 0.000 1.004 293 G CA 0.118 45.063 45.100 -0.260 0.000 0.670 293 G HN 0.346 nan 8.290 nan 0.000 0.496 294 Y N 0.491 120.729 120.300 -0.103 0.000 2.145 294 Y HA -0.061 4.492 4.550 0.005 0.000 0.286 294 Y C 3.101 178.953 175.900 -0.080 0.000 1.145 294 Y CA 1.949 59.981 58.100 -0.112 0.000 1.148 294 Y CB -0.206 38.179 38.460 -0.125 0.000 0.981 294 Y HN 0.189 nan 8.280 nan 0.000 0.507 295 R N 0.384 120.948 120.500 0.108 0.000 2.094 295 R HA -0.244 4.099 4.340 0.005 0.000 0.239 295 R C 2.340 178.657 176.300 0.029 0.000 1.137 295 R CA 1.936 58.074 56.100 0.064 0.000 0.943 295 R CB -0.866 29.472 30.300 0.063 0.000 0.850 295 R HN 0.400 nan 8.270 nan 0.000 0.433 296 L N 0.901 122.125 121.223 0.003 0.000 2.046 296 L HA -0.183 4.161 4.340 0.005 0.000 0.208 296 L C 2.312 179.171 176.870 -0.018 0.000 1.077 296 L CA 1.137 55.969 54.840 -0.014 0.000 0.747 296 L CB -0.136 41.903 42.059 -0.034 0.000 0.896 296 L HN 0.253 nan 8.230 nan 0.000 0.432 297 L N -0.347 120.863 121.223 -0.023 0.000 2.046 297 L HA -0.261 4.083 4.340 0.005 0.000 0.208 297 L C 2.612 179.480 176.870 -0.005 0.000 1.077 297 L CA 1.517 56.343 54.840 -0.023 0.000 0.747 297 L CB -0.453 41.588 42.059 -0.030 0.000 0.896 297 L HN 0.280 nan 8.230 nan 0.000 0.432 298 K N -0.243 120.164 120.400 0.011 0.000 2.029 298 K HA -0.127 4.196 4.320 0.005 0.000 0.205 298 K C 2.237 178.842 176.600 0.007 0.000 1.042 298 K CA 1.638 57.930 56.287 0.008 0.000 0.949 298 K CB -0.068 32.437 32.500 0.008 0.000 0.740 298 K HN 0.302 nan 8.250 nan 0.000 0.442 299 T N -1.431 113.131 114.554 0.013 0.000 2.821 299 T HA -0.047 4.306 4.350 0.005 0.000 0.267 299 T C 1.890 176.593 174.700 0.005 0.000 1.046 299 T CA 1.328 63.436 62.100 0.013 0.000 1.139 299 T CB -0.157 68.723 68.868 0.021 0.000 0.871 299 T HN 0.027 nan 8.240 nan 0.000 0.454 300 V N 1.414 121.327 119.914 -0.001 0.000 2.521 300 V HA 0.395 4.518 4.120 0.005 0.000 0.239 300 V C 3.104 179.190 176.094 -0.013 0.000 1.053 300 V CA 0.907 63.202 62.300 -0.008 0.000 1.073 300 V CB -1.025 30.790 31.823 -0.013 0.000 0.746 300 V HN 0.587 nan 8.190 nan 0.000 0.476 301 A N -0.749 122.061 122.820 -0.018 0.000 2.206 301 A HA 0.016 4.339 4.320 0.005 0.000 0.211 301 A C 1.211 178.787 177.584 -0.013 0.000 1.158 301 A CA 0.133 52.157 52.037 -0.021 0.000 0.761 301 A CB -0.192 18.789 19.000 -0.032 0.000 0.801 301 A HN 0.422 nan 8.150 nan 0.000 0.473 302 R N -1.434 119.061 120.500 -0.007 0.000 3.651 302 R HA -0.147 4.197 4.340 0.005 0.000 0.292 302 R C -0.542 175.758 176.300 -0.001 0.000 1.161 302 R CA 0.623 56.721 56.100 -0.002 0.000 0.787 302 R CB -2.739 27.560 30.300 -0.002 0.000 1.249 302 R HN 0.428 nan 8.270 nan 0.000 0.476 303 I N 1.763 122.332 120.570 -0.002 0.000 2.342 303 I HA 0.242 4.415 4.170 0.005 0.000 0.291 303 I C -1.612 174.507 176.117 0.003 0.000 1.010 303 I CA -2.875 58.426 61.300 0.002 0.000 1.308 303 I CB 0.761 38.760 38.000 -0.001 0.000 1.400 303 I HN -0.223 nan 8.210 nan 0.000 0.488 304 P HA 0.158 nan 4.420 nan 0.000 0.268 304 P C 1.241 178.536 177.300 -0.009 0.000 1.205 304 P CA -0.231 62.874 63.100 0.009 0.000 0.771 304 P CB 0.816 32.531 31.700 0.026 0.000 0.858 305 L N 1.735 122.927 121.223 -0.052 0.000 2.051 305 L HA -0.294 4.049 4.340 0.005 0.000 0.214 305 L C 2.430 179.218 176.870 -0.136 0.000 1.076 305 L CA 2.412 57.127 54.840 -0.209 0.000 0.758 305 L CB -1.064 40.830 42.059 -0.276 0.000 0.890 305 L HN 0.506 nan 8.230 nan 0.000 0.433 306 S N 0.500 116.275 115.700 0.125 0.000 2.372 306 S HA -0.240 4.233 4.470 0.005 0.000 0.227 306 S C 1.756 176.501 174.600 0.243 0.000 1.044 306 S CA 1.666 60.040 58.200 0.291 0.000 1.050 306 S CB -0.725 62.575 63.200 0.166 0.000 0.901 306 S HN 0.298 nan 8.310 nan 0.000 0.447 307 I N 2.840 123.484 120.570 0.124 0.000 2.617 307 I HA 0.143 4.316 4.170 0.005 0.000 0.256 307 I C 2.729 178.907 176.117 0.101 0.000 1.167 307 I CA 0.776 62.140 61.300 0.106 0.000 1.469 307 I CB -1.093 36.946 38.000 0.065 0.000 1.098 307 I HN 0.443 nan 8.210 nan 0.000 0.436 308 G N 0.114 108.944 108.800 0.050 0.000 2.459 308 G HA2 -0.297 3.667 3.960 0.005 0.000 0.217 308 G HA3 -0.297 3.667 3.960 0.005 0.000 0.217 308 G C 1.639 176.611 174.900 0.121 0.000 1.183 308 G CA 0.846 45.968 45.100 0.038 0.000 0.776 308 G HN 0.353 nan 8.290 nan 0.000 0.552 309 Y N 1.049 121.529 120.300 0.300 0.000 2.139 309 Y HA -0.238 4.315 4.550 0.005 0.000 0.282 309 Y C 2.842 178.827 175.900 0.142 0.000 1.179 309 Y CA 1.683 59.952 58.100 0.282 0.000 1.161 309 Y CB -0.484 38.086 38.460 0.184 0.000 0.970 309 Y HN 0.257 nan 8.280 nan 0.000 0.511 310 N N -0.304 118.553 118.700 0.261 0.000 2.120 310 N HA -0.180 4.563 4.740 0.005 0.000 0.188 310 N C 1.744 177.336 175.510 0.137 0.000 1.024 310 N CA 1.408 54.555 53.050 0.162 0.000 0.852 310 N CB -0.277 38.288 38.487 0.130 0.000 1.003 310 N HN 0.071 nan 8.380 nan 0.000 0.424 311 V N 0.872 120.868 119.914 0.136 0.000 2.343 311 V HA -0.176 3.947 4.120 0.005 0.000 0.247 311 V C 2.263 178.462 176.094 0.175 0.000 1.051 311 V CA 1.308 63.713 62.300 0.175 0.000 1.036 311 V CB -0.426 31.447 31.823 0.082 0.000 0.654 311 V HN 0.149 nan 8.190 nan 0.000 0.451 312 V N -0.230 119.709 119.914 0.041 0.000 2.358 312 V HA -0.240 3.883 4.120 0.005 0.000 0.246 312 V C 2.585 178.700 176.094 0.035 0.000 1.047 312 V CA 2.147 64.424 62.300 -0.038 0.000 1.035 312 V CB -0.759 30.915 31.823 -0.249 0.000 0.658 312 V HN 0.423 nan 8.190 nan 0.000 0.452 313 R N -0.421 120.124 120.500 0.074 0.000 2.139 313 R HA -0.186 4.157 4.340 0.005 0.000 0.243 313 R C 2.179 178.473 176.300 -0.010 0.000 1.145 313 R CA 2.127 58.258 56.100 0.052 0.000 0.976 313 R CB -0.345 29.999 30.300 0.073 0.000 0.866 313 R HN 0.565 nan 8.270 nan 0.000 0.449 314 M N -2.009 117.570 119.600 -0.036 0.000 2.412 314 M HA 0.086 4.569 4.480 0.005 0.000 0.263 314 M C 0.682 176.767 176.300 -0.358 0.000 1.122 314 M CA 1.359 56.525 55.300 -0.223 0.000 1.179 314 M CB 0.256 32.657 32.600 -0.332 0.000 1.335 314 M HN 0.104 nan 8.290 nan 0.000 0.465 315 F N 0.233 120.165 119.950 -0.030 0.000 2.746 315 F HA 0.172 4.702 4.527 0.005 0.000 0.297 315 F C 1.234 177.005 175.800 -0.048 0.000 1.113 315 F CA 0.009 57.986 58.000 -0.038 0.000 1.367 315 F CB 0.197 39.170 39.000 -0.045 0.000 1.111 315 F HN 0.055 nan 8.300 nan 0.000 0.590 316 K N -0.590 119.855 120.400 0.076 0.000 8.070 316 K HA -0.232 4.092 4.320 0.005 0.000 0.487 316 K C 0.565 177.155 176.600 -0.018 0.000 0.363 316 K CA 2.112 58.410 56.287 0.018 0.000 1.957 316 K CB -1.909 30.601 32.500 0.017 0.000 0.676 316 K HN 0.448 nan 8.250 nan 0.000 0.908 317 T N -2.383 112.175 114.554 0.006 0.000 2.901 317 T HA 0.598 4.951 4.350 0.005 0.000 0.293 317 T C 0.839 175.506 174.700 -0.054 0.000 1.084 317 T CA -0.373 61.700 62.100 -0.045 0.000 1.008 317 T CB 1.805 70.658 68.868 -0.024 0.000 1.170 317 T HN 0.127 nan 8.240 nan 0.000 0.509 318 L N 0.927 122.093 121.223 -0.095 0.000 2.131 318 L HA 0.047 4.390 4.340 0.005 0.000 0.210 318 L C 1.990 178.820 176.870 -0.066 0.000 1.092 318 L CA 2.194 56.976 54.840 -0.096 0.000 0.759 318 L CB -1.073 40.929 42.059 -0.095 0.000 0.903 318 L HN 0.952 nan 8.230 nan 0.000 0.435 319 D N -1.488 118.889 120.400 -0.037 0.000 2.097 319 D HA -0.215 4.428 4.640 0.005 0.000 0.195 319 D C 2.010 178.302 176.300 -0.013 0.000 0.989 319 D CA 1.256 55.245 54.000 -0.019 0.000 0.827 319 D CB 0.083 40.882 40.800 -0.001 0.000 0.966 319 D HN 0.375 nan 8.370 nan 0.000 0.456 320 Q N 0.004 119.812 119.800 0.014 0.000 2.046 320 Q HA -0.069 4.274 4.340 0.005 0.000 0.200 320 Q C 2.692 178.669 176.000 -0.040 0.000 0.975 320 Q CA 0.735 56.577 55.803 0.066 0.000 0.836 320 Q CB -0.410 28.438 28.738 0.185 0.000 0.896 320 Q HN 0.487 nan 8.270 nan 0.000 0.428 321 I N 1.482 121.964 120.570 -0.146 0.000 2.248 321 I HA -0.304 3.869 4.170 0.005 0.000 0.248 321 I C 2.388 178.325 176.117 -0.299 0.000 1.107 321 I CA 1.642 62.696 61.300 -0.410 0.000 1.373 321 I CB -0.485 37.339 38.000 -0.293 0.000 1.055 321 I HN 0.181 nan 8.210 nan 0.000 0.418 322 S N 0.178 115.784 115.700 -0.157 0.000 2.481 322 S HA -0.081 4.392 4.470 0.005 0.000 0.231 322 S C 1.736 176.289 174.600 -0.078 0.000 0.996 322 S CA 0.579 58.717 58.200 -0.103 0.000 0.942 322 S CB -0.187 62.978 63.200 -0.058 0.000 0.768 322 S HN 0.458 nan 8.310 nan 0.000 0.520 323 K N 0.901 121.256 120.400 -0.075 0.000 2.354 323 K HA 0.432 4.755 4.320 0.005 0.000 0.194 323 K C 0.833 177.410 176.600 -0.037 0.000 1.038 323 K CA 0.311 56.578 56.287 -0.033 0.000 1.052 323 K CB 0.267 32.768 32.500 0.002 0.000 0.861 323 K HN 0.442 nan 8.250 nan 0.000 0.535 324 A N 1.723 124.474 122.820 -0.113 0.000 2.406 324 A HA 0.217 4.540 4.320 0.005 0.000 0.243 324 A C 0.426 177.964 177.584 -0.076 0.000 1.082 324 A CA -0.204 51.772 52.037 -0.102 0.000 0.786 324 A CB 0.269 19.002 19.000 -0.445 0.000 1.029 324 A HN 0.262 nan 8.150 nan 0.000 0.495 325 S N 0.092 115.785 115.700 -0.012 0.000 2.722 325 S HA 0.450 4.923 4.470 0.005 0.000 0.292 325 S C 0.966 175.560 174.600 -0.010 0.000 1.135 325 S CA -0.169 58.026 58.200 -0.009 0.000 1.003 325 S CB 1.056 64.266 63.200 0.017 0.000 1.067 325 S HN 0.672 nan 8.310 nan 0.000 0.546 326 V N 1.657 121.564 119.914 -0.011 0.000 2.287 326 V HA -0.205 3.918 4.120 0.005 0.000 0.248 326 V C 2.567 178.672 176.094 0.019 0.000 1.053 326 V CA 2.530 64.826 62.300 -0.007 0.000 1.027 326 V CB -1.468 30.351 31.823 -0.007 0.000 0.646 326 V HN 0.920 nan 8.190 nan 0.000 0.447 327 E N 0.417 120.632 120.200 0.026 0.000 2.070 327 E HA -0.241 4.113 4.350 0.005 0.000 0.197 327 E C 1.916 178.556 176.600 0.067 0.000 1.004 327 E CA 1.758 58.181 56.400 0.038 0.000 0.805 327 E CB -0.459 29.261 29.700 0.032 0.000 0.744 327 E HN 0.614 nan 8.360 nan 0.000 0.451 328 D N 0.337 120.792 120.400 0.093 0.000 2.097 328 D HA -0.129 4.514 4.640 0.005 0.000 0.195 328 D C 2.079 178.543 176.300 0.272 0.000 0.989 328 D CA 0.859 54.970 54.000 0.185 0.000 0.827 328 D CB -0.368 40.576 40.800 0.241 0.000 0.966 328 D HN 0.145 nan 8.370 nan 0.000 0.456 329 L N 0.561 121.882 121.223 0.163 0.000 2.079 329 L HA -0.169 4.174 4.340 0.005 0.000 0.210 329 L C 2.332 179.280 176.870 0.130 0.000 1.081 329 L CA 1.167 56.083 54.840 0.126 0.000 0.752 329 L CB -0.287 41.749 42.059 -0.038 0.000 0.896 329 L HN -0.010 nan 8.230 nan 0.000 0.433 330 K N -0.205 120.246 120.400 0.085 0.000 2.147 330 K HA -0.139 4.185 4.320 0.005 0.000 0.205 330 K C 1.954 178.596 176.600 0.070 0.000 1.049 330 K CA 0.743 57.068 56.287 0.063 0.000 0.936 330 K CB -0.025 32.500 32.500 0.041 0.000 0.722 330 K HN 0.137 nan 8.250 nan 0.000 0.446 331 K N 0.838 121.288 120.400 0.084 0.000 2.360 331 K HA -0.065 4.258 4.320 0.005 0.000 0.201 331 K C 0.576 177.209 176.600 0.054 0.000 1.046 331 K CA 0.561 56.882 56.287 0.057 0.000 0.940 331 K CB -0.299 32.227 32.500 0.044 0.000 0.748 331 K HN -0.012 nan 8.250 nan 0.000 0.465 332 V N 2.055 122.026 119.914 0.095 0.000 2.649 332 V HA 0.046 4.169 4.120 0.005 0.000 0.292 332 V C 0.658 176.792 176.094 0.068 0.000 1.055 332 V CA -0.701 61.654 62.300 0.091 0.000 1.023 332 V CB 1.397 33.318 31.823 0.162 0.000 0.992 332 V HN 0.191 nan 8.190 nan 0.000 0.480 333 E N 2.685 122.918 120.200 0.056 0.000 2.384 333 E HA 0.337 4.690 4.350 0.005 0.000 0.266 333 E C 1.160 177.793 176.600 0.056 0.000 1.012 333 E CA 0.803 57.233 56.400 0.048 0.000 0.901 333 E CB 0.531 30.257 29.700 0.043 0.000 0.967 333 E HN 1.012 nan 8.360 nan 0.000 0.435 334 G N 4.216 113.044 108.800 0.046 0.000 2.176 334 G HA2 -0.191 3.772 3.960 0.005 0.000 0.253 334 G HA3 -0.191 3.772 3.960 0.005 0.000 0.253 334 G C 0.048 174.972 174.900 0.041 0.000 0.979 334 G CA 0.154 45.281 45.100 0.045 0.000 0.641 334 G HN 0.472 nan 8.290 nan 0.000 0.530 335 I N 2.081 122.677 120.570 0.043 0.000 2.354 335 I HA 0.572 4.745 4.170 0.005 0.000 0.286 335 I C 1.114 177.249 176.117 0.030 0.000 1.007 335 I CA -0.219 61.103 61.300 0.036 0.000 1.167 335 I CB 0.440 38.468 38.000 0.047 0.000 1.320 335 I HN 0.145 nan 8.210 nan 0.000 0.458 336 G N 4.062 112.875 108.800 0.021 0.000 2.606 336 G HA2 0.253 4.216 3.960 0.005 0.000 0.262 336 G HA3 0.253 4.216 3.960 0.005 0.000 0.262 336 G C 0.680 175.587 174.900 0.012 0.000 1.394 336 G CA -0.024 45.086 45.100 0.017 0.000 1.044 336 G HN 0.551 nan 8.290 nan 0.000 0.553 337 E N -0.460 119.745 120.200 0.008 0.000 2.110 337 E HA -0.137 4.216 4.350 0.005 0.000 0.193 337 E C 2.180 178.780 176.600 -0.001 0.000 0.988 337 E CA 1.757 58.160 56.400 0.004 0.000 0.804 337 E CB -0.078 29.624 29.700 0.003 0.000 0.745 337 E HN 0.495 nan 8.360 nan 0.000 0.458 338 K N -0.051 120.349 120.400 -0.000 0.000 2.002 338 K HA -0.125 4.198 4.320 0.005 0.000 0.209 338 K C 2.305 178.902 176.600 -0.006 0.000 1.048 338 K CA 1.434 57.719 56.287 -0.003 0.000 0.930 338 K CB -0.071 32.429 32.500 -0.001 0.000 0.714 338 K HN 0.001 nan 8.250 nan 0.000 0.438 339 R N -0.191 120.308 120.500 -0.002 0.000 2.115 339 R HA -0.036 4.307 4.340 0.005 0.000 0.230 339 R C 2.336 178.628 176.300 -0.015 0.000 1.111 339 R CA 1.046 57.143 56.100 -0.005 0.000 0.976 339 R CB -0.211 30.091 30.300 0.004 0.000 0.870 339 R HN 0.269 nan 8.270 nan 0.000 0.445 340 A N 0.811 123.624 122.820 -0.011 0.000 1.898 340 A HA -0.162 4.161 4.320 0.005 0.000 0.216 340 A C 2.090 179.654 177.584 -0.034 0.000 1.181 340 A CA 1.230 53.254 52.037 -0.022 0.000 0.620 340 A CB -0.266 18.729 19.000 -0.007 0.000 0.819 340 A HN 0.075 nan 8.150 nan 0.000 0.442 341 R N -0.198 120.287 120.500 -0.025 0.000 2.092 341 R HA 0.045 4.388 4.340 0.005 0.000 0.231 341 R C 2.217 178.496 176.300 -0.036 0.000 1.119 341 R CA 1.509 57.591 56.100 -0.029 0.000 0.970 341 R CB -0.612 29.675 30.300 -0.022 0.000 0.864 341 R HN 0.454 nan 8.270 nan 0.000 0.440 342 A N 0.228 123.029 122.820 -0.031 0.000 1.873 342 A HA -0.090 4.233 4.320 0.005 0.000 0.215 342 A C 2.160 179.718 177.584 -0.043 0.000 1.186 342 A CA 1.391 53.408 52.037 -0.033 0.000 0.616 342 A CB -0.530 18.456 19.000 -0.024 0.000 0.823 342 A HN 0.285 nan 8.150 nan 0.000 0.442 343 I N -0.576 119.964 120.570 -0.050 0.000 2.113 343 I HA -0.246 3.928 4.170 0.005 0.000 0.238 343 I C 2.916 178.985 176.117 -0.081 0.000 1.070 343 I CA 1.656 62.915 61.300 -0.070 0.000 1.332 343 I CB -0.394 37.552 38.000 -0.090 0.000 1.044 343 I HN 0.456 nan 8.210 nan 0.000 0.402 344 S N 0.644 116.294 115.700 -0.083 0.000 2.353 344 S HA -0.260 4.213 4.470 0.005 0.000 0.222 344 S C 1.938 176.497 174.600 -0.069 0.000 1.035 344 S CA 1.975 60.126 58.200 -0.081 0.000 1.025 344 S CB -0.332 62.825 63.200 -0.071 0.000 0.902 344 S HN 0.438 nan 8.310 nan 0.000 0.440 345 E N 0.705 120.867 120.200 -0.064 0.000 2.072 345 E HA -0.094 4.259 4.350 0.005 0.000 0.191 345 E C 2.527 179.084 176.600 -0.072 0.000 0.985 345 E CA 1.404 57.761 56.400 -0.072 0.000 0.801 345 E CB -0.223 29.440 29.700 -0.062 0.000 0.750 345 E HN 0.801 nan 8.360 nan 0.000 0.452 346 S N 0.877 116.543 115.700 -0.057 0.000 2.368 346 S HA -0.138 4.335 4.470 0.005 0.000 0.225 346 S C 2.083 176.656 174.600 -0.044 0.000 1.030 346 S CA 0.737 58.908 58.200 -0.048 0.000 0.999 346 S CB -0.425 62.751 63.200 -0.039 0.000 0.844 346 S HN 0.157 nan 8.310 nan 0.000 0.459 347 I N 1.620 122.162 120.570 -0.047 0.000 2.202 347 I HA -0.129 4.044 4.170 0.005 0.000 0.242 347 I C 3.022 179.133 176.117 -0.009 0.000 1.091 347 I CA 1.330 62.610 61.300 -0.034 0.000 1.368 347 I CB -0.516 37.453 38.000 -0.052 0.000 1.058 347 I HN 0.411 nan 8.210 nan 0.000 0.410 348 S N -0.136 115.548 115.700 -0.026 0.000 2.382 348 S HA -0.228 4.246 4.470 0.005 0.000 0.228 348 S C 2.268 176.820 174.600 -0.081 0.000 1.027 348 S CA 2.028 60.222 58.200 -0.010 0.000 0.991 348 S CB -0.298 62.848 63.200 -0.090 0.000 0.823 348 S HN 0.462 nan 8.310 nan 0.000 0.469 349 S N 0.488 116.118 115.700 -0.118 0.000 2.356 349 S HA 0.017 4.490 4.470 0.005 0.000 0.223 349 S C 1.874 176.470 174.600 -0.007 0.000 1.032 349 S CA 1.280 59.413 58.200 -0.112 0.000 1.005 349 S CB -0.559 62.590 63.200 -0.084 0.000 0.867 349 S HN 0.587 nan 8.310 nan 0.000 0.449 350 L N 0.869 122.097 121.223 0.008 0.000 2.046 350 L HA -0.107 4.236 4.340 0.005 0.000 0.208 350 L C 2.756 179.660 176.870 0.057 0.000 1.077 350 L CA 1.497 56.350 54.840 0.023 0.000 0.747 350 L CB -0.394 41.669 42.059 0.005 0.000 0.896 350 L HN 0.315 nan 8.230 nan 0.000 0.432 351 K N -0.997 119.462 120.400 0.098 0.000 2.057 351 K HA -0.204 4.119 4.320 0.005 0.000 0.207 351 K C 2.051 178.714 176.600 0.106 0.000 1.049 351 K CA 1.515 57.861 56.287 0.098 0.000 0.931 351 K CB -0.176 32.389 32.500 0.109 0.000 0.714 351 K HN 0.357 nan 8.250 nan 0.000 0.440 352 H N -0.121 118.937 119.070 -0.020 0.000 2.395 352 H HA 0.024 4.583 4.556 0.005 0.000 0.299 352 H C 1.940 177.258 175.328 -0.017 0.000 1.070 352 H CA 1.146 57.183 56.048 -0.018 0.000 1.356 352 H CB 0.117 29.869 29.762 -0.017 0.000 1.401 352 H HN 0.088 nan 8.280 nan 0.000 0.524 353 R N 0.041 120.609 120.500 0.113 0.000 2.100 353 R HA 0.035 4.378 4.340 0.005 0.000 0.220 353 R C 1.526 177.839 176.300 0.023 0.000 1.091 353 R CA 0.727 56.857 56.100 0.050 0.000 0.986 353 R CB 0.302 30.620 30.300 0.030 0.000 0.888 353 R HN 0.125 nan 8.270 nan 0.000 0.444 354 K N 0.014 120.425 120.400 0.018 0.000 2.284 354 K HA 0.061 4.384 4.320 0.005 0.000 0.198 354 K C 1.243 177.838 176.600 -0.008 0.000 1.048 354 K CA 0.849 57.136 56.287 0.000 0.000 0.987 354 K CB 0.461 32.959 32.500 -0.004 0.000 0.800 354 K HN 0.252 nan 8.250 nan 0.000 0.486 355 T N 0.000 114.548 114.554 -0.010 0.000 3.816 355 T HA 0.000 4.353 4.350 0.005 0.000 0.228 355 T CA 0.000 62.085 62.100 -0.026 0.000 1.349 355 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658