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 1nov_1_C DATA FIRST_RESID 13 DATA SEQUENCE RRRAAPRQQQ RQQSNRAXXX XXXXXXXXXX XXXXXXXXXX XXXXLKMSAP DATA SEQUENCE GLDFLKCAFA SPDFSTDPGK GIPDKFQGLV LPKKHCLTQS ITFTPGKQTM DATA SEQUENCE LLVAPIPGIA CLKAEANVGA SXFSGVPLAS VEFPGFDQLF GTSATDTAAN DATA SEQUENCE VTAFRYASMA AGVYPTSNLM QFAGSIQVYK IPLKQVLNSY SQTVTTNLAQ DATA SEQUENCE NTIAIDGLEA LDALPNNNYS GSFIEGCYSQ SVCNEPEFEF HPIMEGYASV DATA SEQUENCE PPANVTNAQA SMFTNLTFSX XXGARYTGLG DMDAIAILVT TPTGAVNTAV DATA SEQUENCE LKVWACVEYR PNPNSTLYEF ARESPANDEY ALAAYRKIAR DIPIAVACKD DATA SEQUENCE NXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXAV PP 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.306 176.300 0.009 0.000 0.893 13 R CA 0.000 56.105 56.100 0.008 0.000 0.921 13 R CB 0.000 30.304 30.300 0.006 0.000 0.687 14 R N 1.196 121.702 120.500 0.010 0.000 2.113 14 R HA -0.083 4.257 4.340 -0.000 0.000 0.244 14 R C 1.023 177.331 176.300 0.013 0.000 1.142 14 R CA 1.783 57.891 56.100 0.012 0.000 0.953 14 R CB 0.220 30.527 30.300 0.012 0.000 0.860 14 R HN 0.329 nan 8.270 nan 0.000 0.438 15 R N -0.696 119.811 120.500 0.011 0.000 2.362 15 R HA 0.238 4.578 4.340 -0.000 0.000 0.227 15 R C 1.574 177.881 176.300 0.011 0.000 0.905 15 R CA 0.594 56.701 56.100 0.012 0.000 1.067 15 R CB -0.201 30.106 30.300 0.012 0.000 1.078 15 R HN 0.225 nan 8.270 nan 0.000 0.516 16 A N 0.745 123.570 122.820 0.009 0.000 2.076 16 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 16 A C 1.944 179.534 177.584 0.010 0.000 1.160 16 A CA 1.553 53.594 52.037 0.008 0.000 0.653 16 A CB -0.270 18.734 19.000 0.006 0.000 0.801 16 A HN 0.292 nan 8.150 nan 0.000 0.455 17 A N 0.870 123.698 122.820 0.013 0.000 2.213 17 A HA 0.080 4.400 4.320 -0.000 0.000 0.192 17 A C -0.157 177.438 177.584 0.018 0.000 1.296 17 A CA 1.133 53.180 52.037 0.017 0.000 0.703 17 A CB -1.492 17.520 19.000 0.019 0.000 0.941 17 A HN 0.400 nan 8.150 nan 0.000 0.517 18 P HA -0.055 nan 4.420 nan 0.000 0.252 18 P C 0.965 178.277 177.300 0.020 0.000 1.265 18 P CA 0.229 63.344 63.100 0.024 0.000 0.775 18 P CB -0.046 31.674 31.700 0.035 0.000 1.128 19 R N 1.629 122.139 120.500 0.016 0.000 2.107 19 R HA -0.075 4.265 4.340 -0.000 0.000 0.223 19 R C 2.098 178.405 176.300 0.011 0.000 1.138 19 R CA 1.770 57.879 56.100 0.014 0.000 0.900 19 R CB -1.324 28.982 30.300 0.010 0.000 0.814 19 R HN 0.183 nan 8.270 nan 0.000 0.437 20 Q N 0.276 120.080 119.800 0.007 0.000 2.297 20 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 20 Q C 1.907 177.909 176.000 0.003 0.000 0.981 20 Q CA 1.359 57.165 55.803 0.005 0.000 0.876 20 Q CB -0.008 28.731 28.738 0.002 0.000 0.921 20 Q HN 0.440 nan 8.270 nan 0.000 0.446 21 Q N 0.132 119.933 119.800 0.000 0.000 2.482 21 Q HA -0.065 4.275 4.340 -0.000 0.000 0.209 21 Q C -0.423 175.559 176.000 -0.029 0.000 0.961 21 Q CA 0.358 56.153 55.803 -0.013 0.000 0.945 21 Q CB 0.439 29.171 28.738 -0.010 0.000 1.012 21 Q HN 0.295 nan 8.270 nan 0.000 0.515 22 Q N 0.685 120.480 119.800 -0.008 0.000 2.327 22 Q HA 0.344 4.684 4.340 -0.000 0.000 0.270 22 Q C -1.076 174.944 176.000 0.034 0.000 1.022 22 Q CA -0.873 54.929 55.803 -0.000 0.000 0.773 22 Q CB 1.529 30.276 28.738 0.016 0.000 1.251 22 Q HN -0.057 nan 8.270 nan 0.000 0.457 23 R N 1.922 122.465 120.500 0.072 0.000 2.640 23 R HA 0.035 4.375 4.340 -0.000 0.000 0.270 23 R C -0.070 176.280 176.300 0.085 0.000 1.024 23 R CA 0.426 56.597 56.100 0.118 0.000 1.085 23 R CB 0.343 30.776 30.300 0.221 0.000 0.963 23 R HN 0.663 nan 8.270 nan 0.000 0.426 24 Q N 1.693 121.509 119.800 0.026 0.000 2.368 24 Q HA 0.069 4.409 4.340 -0.000 0.000 0.237 24 Q C 0.745 176.677 176.000 -0.113 0.000 0.987 24 Q CA 0.106 55.889 55.803 -0.034 0.000 0.896 24 Q CB 0.843 29.563 28.738 -0.030 0.000 1.241 24 Q HN 0.483 nan 8.270 nan 0.000 0.485 25 Q N -0.128 119.575 119.800 -0.162 0.000 2.471 25 Q HA 0.213 4.553 4.340 -0.000 0.000 0.259 25 Q C -0.134 175.781 176.000 -0.142 0.000 0.850 25 Q CA 0.110 55.753 55.803 -0.267 0.000 0.981 25 Q CB 1.297 29.820 28.738 -0.358 0.000 1.180 25 Q HN 0.466 nan 8.270 nan 0.000 0.571 26 S N 0.269 115.916 115.700 -0.089 0.000 2.563 26 S HA 0.390 4.860 4.470 -0.000 0.000 0.279 26 S C -2.065 172.508 174.600 -0.044 0.000 1.155 26 S CA -0.737 57.431 58.200 -0.054 0.000 0.928 26 S CB 0.974 64.160 63.200 -0.022 0.000 1.107 26 S HN 0.141 nan 8.310 nan 0.000 0.462 27 N N 2.669 121.342 118.700 -0.044 0.000 2.399 27 N HA 0.536 5.276 4.740 -0.000 0.000 0.284 27 N C -0.802 174.691 175.510 -0.028 0.000 1.025 27 N CA -0.434 52.595 53.050 -0.035 0.000 0.885 27 N CB 1.885 40.347 38.487 -0.040 0.000 1.339 27 N HN 0.573 nan 8.380 nan 0.000 0.487 28 R N 0.584 121.073 120.500 -0.018 0.000 2.981 28 R HA 0.827 5.166 4.340 -0.000 0.000 0.228 28 R C 0.151 176.446 176.300 -0.009 0.000 1.421 28 R CA -0.710 55.384 56.100 -0.011 0.000 1.073 28 R CB 0.092 30.390 30.300 -0.004 0.000 1.568 28 R HN 0.488 nan 8.270 nan 0.000 0.514 58 K N 1.201 121.416 120.400 -0.308 0.000 2.127 58 K HA 0.797 5.117 4.320 -0.000 0.000 0.261 58 K C -0.246 176.117 176.600 -0.396 0.000 1.129 58 K CA 0.376 56.465 56.287 -0.330 0.000 0.993 58 K CB -0.338 31.963 32.500 -0.332 0.000 1.410 58 K HN 0.722 nan 8.250 nan 0.000 0.380 59 M N 0.748 120.266 119.600 -0.136 0.000 2.691 59 M HA 0.382 4.862 4.480 -0.000 0.000 0.293 59 M C 0.280 176.580 176.300 -0.000 0.000 1.259 59 M CA -1.083 54.216 55.300 -0.002 0.000 0.827 59 M CB 2.610 35.298 32.600 0.147 0.000 1.753 59 M HN 0.534 nan 8.290 nan 0.000 0.465 60 S N 0.425 116.139 115.700 0.022 0.000 2.592 60 S HA 0.453 4.923 4.470 -0.000 0.000 0.271 60 S C 0.866 175.471 174.600 0.009 0.000 1.326 60 S CA -0.212 57.989 58.200 0.002 0.000 1.024 60 S CB 1.221 64.419 63.200 -0.004 0.000 0.921 60 S HN 0.769 nan 8.310 nan 0.000 0.527 61 A N 2.920 125.736 122.820 -0.007 0.000 1.865 61 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 61 A C 0.160 177.738 177.584 -0.010 0.000 1.191 61 A CA 1.508 53.539 52.037 -0.011 0.000 0.623 61 A CB -2.084 16.904 19.000 -0.020 0.000 0.826 61 A HN 0.816 nan 8.150 nan 0.000 0.444 62 P HA -0.121 nan 4.420 nan 0.000 0.221 62 P C 1.548 178.857 177.300 0.015 0.000 1.145 62 P CA 1.797 64.885 63.100 -0.020 0.000 0.795 62 P CB -0.418 31.255 31.700 -0.044 0.000 0.775 63 G N 0.125 108.946 108.800 0.034 0.000 2.430 63 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 63 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 63 G C 1.598 176.597 174.900 0.165 0.000 1.146 63 G CA 0.022 45.183 45.100 0.102 0.000 0.793 63 G HN 0.231 nan 8.290 nan 0.000 0.537 64 L N 0.158 121.437 121.223 0.094 0.000 2.072 64 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 64 L C 2.355 179.230 176.870 0.008 0.000 1.079 64 L CA 1.234 56.115 54.840 0.068 0.000 0.752 64 L CB -0.182 41.895 42.059 0.031 0.000 0.906 64 L HN 0.092 nan 8.230 nan 0.000 0.436 65 D N -0.261 120.125 120.400 -0.024 0.000 2.123 65 D HA -0.266 4.374 4.640 -0.000 0.000 0.196 65 D C 1.803 178.074 176.300 -0.047 0.000 0.992 65 D CA 1.207 55.149 54.000 -0.097 0.000 0.833 65 D CB -0.297 40.455 40.800 -0.080 0.000 0.954 65 D HN 0.280 nan 8.370 nan 0.000 0.455 66 F N 1.251 121.129 119.950 -0.120 0.000 2.120 66 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 66 F C 1.928 177.676 175.800 -0.087 0.000 1.095 66 F CA 1.225 59.142 58.000 -0.138 0.000 1.249 66 F CB -0.438 38.457 39.000 -0.175 0.000 0.995 66 F HN -0.062 nan 8.300 nan 0.000 0.480 67 L N 0.017 121.143 121.223 -0.162 0.000 2.056 67 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 67 L C 2.514 179.361 176.870 -0.039 0.000 1.078 67 L CA 1.583 56.366 54.840 -0.095 0.000 0.749 67 L CB -0.733 41.417 42.059 0.152 0.000 0.901 67 L HN 0.080 nan 8.230 nan 0.000 0.433 68 K N -0.743 119.598 120.400 -0.099 0.000 2.063 68 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 68 K C 2.287 178.828 176.600 -0.098 0.000 1.048 68 K CA 1.709 57.901 56.287 -0.159 0.000 0.928 68 K CB -0.495 31.589 32.500 -0.693 0.000 0.713 68 K HN 0.381 nan 8.250 nan 0.000 0.442 69 C N 0.827 120.022 119.300 -0.174 0.000 2.453 69 C HA 0.002 4.462 4.460 -0.000 0.000 0.277 69 C C 2.901 177.802 174.990 -0.148 0.000 1.262 69 C CA 1.066 60.014 59.018 -0.117 0.000 1.718 69 C CB -0.874 26.807 27.740 -0.098 0.000 2.031 69 C HN 0.528 nan 8.230 nan 0.000 0.480 70 A N -0.440 122.166 122.820 -0.356 0.000 1.883 70 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 70 A C 1.770 179.038 177.584 -0.527 0.000 1.186 70 A CA 2.126 53.833 52.037 -0.550 0.000 0.624 70 A CB -0.744 17.656 19.000 -1.000 0.000 0.822 70 A HN 0.640 nan 8.150 nan 0.000 0.444 71 F N -1.792 118.159 119.950 0.002 0.000 2.559 71 F HA 0.460 4.987 4.527 -0.000 0.000 0.286 71 F C 1.676 177.546 175.800 0.116 0.000 1.108 71 F CA 0.306 58.333 58.000 0.046 0.000 1.436 71 F CB 0.186 39.196 39.000 0.016 0.000 1.130 71 F HN 0.164 nan 8.300 nan 0.000 0.584 72 A N -0.524 122.449 122.820 0.256 0.000 2.956 72 A HA 0.444 4.764 4.320 -0.000 0.000 0.294 72 A C 1.218 178.863 177.584 0.102 0.000 0.993 72 A CA -0.083 52.064 52.037 0.182 0.000 1.032 72 A CB -0.758 18.410 19.000 0.281 0.000 1.129 72 A HN 0.098 nan 8.150 nan 0.000 0.505 73 S N 2.151 117.807 115.700 -0.075 0.000 2.365 73 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 73 S C -0.243 173.995 174.600 -0.605 0.000 1.039 73 S CA 1.907 59.926 58.200 -0.301 0.000 1.033 73 S CB -1.145 61.768 63.200 -0.478 0.000 0.887 73 S HN 0.671 nan 8.310 nan 0.000 0.447 74 P HA -0.081 nan 4.420 nan 0.000 0.218 74 P C 0.213 177.251 177.300 -0.436 0.000 1.149 74 P CA 1.177 63.819 63.100 -0.763 0.000 0.817 74 P CB -0.182 31.051 31.700 -0.777 0.000 0.785 75 D N -0.888 119.203 120.400 -0.515 0.000 2.371 75 D HA 0.008 4.648 4.640 -0.000 0.000 0.221 75 D C 0.170 175.848 176.300 -1.037 0.000 0.986 75 D CA 0.801 54.349 54.000 -0.753 0.000 0.899 75 D CB -0.317 39.926 40.800 -0.928 0.000 0.902 75 D HN 0.268 nan 8.370 nan 0.000 0.530 76 F N -0.175 119.690 119.950 -0.143 0.000 2.539 76 F HA 0.195 4.722 4.527 -0.000 0.000 0.318 76 F C 0.958 176.722 175.800 -0.060 0.000 1.135 76 F CA -1.038 56.908 58.000 -0.089 0.000 0.915 76 F CB 1.906 40.858 39.000 -0.080 0.000 1.176 76 F HN -0.309 nan 8.300 nan 0.000 0.440 77 S N -1.131 114.645 115.700 0.127 0.000 2.568 77 S HA 0.103 4.573 4.470 -0.000 0.000 0.232 77 S C 0.501 175.153 174.600 0.087 0.000 0.975 77 S CA -0.119 58.137 58.200 0.095 0.000 0.949 77 S CB -0.857 62.377 63.200 0.056 0.000 0.829 77 S HN 0.650 nan 8.310 nan 0.000 0.479 78 T N 0.072 114.692 114.554 0.109 0.000 2.748 78 T HA 0.294 4.644 4.350 -0.000 0.000 0.304 78 T C 0.024 174.738 174.700 0.023 0.000 1.041 78 T CA -0.444 61.692 62.100 0.060 0.000 1.033 78 T CB 0.027 68.927 68.868 0.053 0.000 0.995 78 T HN 0.155 nan 8.240 nan 0.000 0.536 79 D N 1.273 121.671 120.400 -0.003 0.000 2.346 79 D HA 0.202 4.842 4.640 -0.000 0.000 0.236 79 D C -2.304 173.976 176.300 -0.033 0.000 1.259 79 D CA -1.118 52.866 54.000 -0.026 0.000 0.898 79 D CB -0.073 40.708 40.800 -0.032 0.000 1.178 79 D HN 0.344 nan 8.370 nan 0.000 0.457 80 P HA 0.183 nan 4.420 nan 0.000 0.265 80 P C -0.465 176.805 177.300 -0.049 0.000 1.222 80 P CA -0.123 62.944 63.100 -0.054 0.000 0.767 80 P CB 0.613 32.267 31.700 -0.076 0.000 0.801 81 G N 3.756 112.527 108.800 -0.048 0.000 2.150 81 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.250 81 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.250 81 G C 1.165 176.041 174.900 -0.039 0.000 1.179 81 G CA -0.271 44.800 45.100 -0.047 0.000 0.934 81 G HN 0.372 nan 8.290 nan 0.000 0.453 82 K N 1.604 121.978 120.400 -0.043 0.000 2.347 82 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 82 K C 1.595 178.162 176.600 -0.055 0.000 1.020 82 K CA 2.129 58.389 56.287 -0.046 0.000 0.924 82 K CB -0.452 32.019 32.500 -0.049 0.000 0.863 82 K HN 1.322 nan 8.250 nan 0.000 0.495 83 G N -1.369 107.387 108.800 -0.074 0.000 2.292 83 G HA2 0.002 3.962 3.960 -0.000 0.000 0.194 83 G HA3 0.002 3.962 3.960 -0.000 0.000 0.194 83 G C -1.156 173.595 174.900 -0.249 0.000 1.329 83 G CA -0.286 44.744 45.100 -0.116 0.000 1.100 83 G HN 0.048 nan 8.290 nan 0.000 0.470 84 I N 2.940 123.270 120.570 -0.401 0.000 2.321 84 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 84 I C -1.805 173.938 176.117 -0.624 0.000 0.998 84 I CA -1.974 58.835 61.300 -0.819 0.000 1.227 84 I CB 2.242 39.642 38.000 -1.000 0.000 1.368 84 I HN 0.225 nan 8.210 nan 0.000 0.466 85 P HA 0.014 nan 4.420 nan 0.000 0.232 85 P C -0.991 176.107 177.300 -0.336 0.000 1.738 85 P CA 0.260 63.129 63.100 -0.385 0.000 0.948 85 P CB -0.242 31.278 31.700 -0.300 0.000 1.943 86 D N -0.085 120.125 120.400 -0.317 0.000 2.527 86 D HA 0.153 4.793 4.640 -0.000 0.000 0.233 86 D C 0.862 177.100 176.300 -0.103 0.000 1.063 86 D CA -0.732 53.145 54.000 -0.205 0.000 0.880 86 D CB 1.893 42.545 40.800 -0.246 0.000 1.457 86 D HN -0.219 nan 8.370 nan 0.000 0.475 87 K N 0.356 120.723 120.400 -0.054 0.000 2.127 87 K HA -0.266 4.054 4.320 -0.000 0.000 0.222 87 K C 1.004 177.598 176.600 -0.011 0.000 1.034 87 K CA 1.587 57.858 56.287 -0.027 0.000 0.955 87 K CB -0.720 31.774 32.500 -0.010 0.000 0.786 87 K HN 0.463 nan 8.250 nan 0.000 0.465 88 F N 2.136 121.993 119.950 -0.154 0.000 2.602 88 F HA -0.118 4.409 4.527 -0.000 0.000 0.385 88 F C 0.415 176.138 175.800 -0.127 0.000 1.063 88 F CA 0.738 58.643 58.000 -0.158 0.000 1.233 88 F CB 0.369 39.210 39.000 -0.265 0.000 1.067 88 F HN 0.043 nan 8.300 nan 0.000 0.564 89 Q N 5.189 124.602 119.800 -0.645 0.000 2.215 89 Q HA 0.282 4.622 4.340 -0.000 0.000 0.337 89 Q C 0.232 175.871 176.000 -0.601 0.000 0.887 89 Q CA -0.413 55.112 55.803 -0.463 0.000 1.134 89 Q CB 1.077 29.667 28.738 -0.247 0.000 1.303 89 Q HN 0.881 nan 8.270 nan 0.000 0.421 90 G N 0.139 108.244 108.800 -1.158 0.000 2.521 90 G HA2 0.478 4.438 3.960 -0.000 0.000 0.323 90 G HA3 0.478 4.438 3.960 -0.000 0.000 0.323 90 G C -0.835 173.992 174.900 -0.122 0.000 1.211 90 G CA -0.677 44.048 45.100 -0.624 0.000 0.979 90 G HN 0.197 nan 8.290 nan 0.000 0.490 91 L N 0.291 121.515 121.223 0.002 0.000 2.534 91 L HA 0.351 4.691 4.340 -0.000 0.000 0.271 91 L C 0.063 177.030 176.870 0.161 0.000 1.178 91 L CA 0.705 55.565 54.840 0.033 0.000 0.907 91 L CB 0.657 42.692 42.059 -0.039 0.000 1.164 91 L HN 0.140 nan 8.230 nan 0.000 0.482 92 V N 5.462 125.451 119.914 0.126 0.000 3.078 92 V HA 0.435 4.555 4.120 -0.000 0.000 0.311 92 V C -0.775 175.361 176.094 0.069 0.000 1.138 92 V CA -0.858 61.540 62.300 0.163 0.000 1.007 92 V CB 2.437 34.420 31.823 0.267 0.000 1.045 92 V HN 0.546 nan 8.190 nan 0.000 0.432 93 L N 5.423 126.694 121.223 0.081 0.000 2.337 93 L HA 0.551 4.891 4.340 -0.000 0.000 0.269 93 L C -2.521 174.382 176.870 0.055 0.000 1.018 93 L CA -1.629 53.251 54.840 0.067 0.000 0.876 93 L CB 1.902 44.015 42.059 0.091 0.000 1.236 93 L HN 0.450 nan 8.230 nan 0.000 0.436 94 P HA 0.132 nan 4.420 nan 0.000 0.275 94 P C -1.331 175.926 177.300 -0.073 0.000 1.276 94 P CA -0.010 63.065 63.100 -0.043 0.000 0.782 94 P CB 0.558 32.233 31.700 -0.042 0.000 0.851 95 K N 3.186 123.513 120.400 -0.122 0.000 2.270 95 K HA 0.354 4.674 4.320 -0.000 0.000 0.255 95 K C -0.621 175.777 176.600 -0.335 0.000 0.936 95 K CA -0.879 55.283 56.287 -0.209 0.000 0.809 95 K CB 1.344 33.735 32.500 -0.181 0.000 1.131 95 K HN 0.165 nan 8.250 nan 0.000 0.427 96 K N 3.488 123.712 120.400 -0.294 0.000 2.316 96 K HA 0.198 4.518 4.320 -0.000 0.000 0.267 96 K C -1.269 175.150 176.600 -0.302 0.000 1.025 96 K CA -0.539 55.611 56.287 -0.228 0.000 0.896 96 K CB 0.547 32.998 32.500 -0.081 0.000 1.124 96 K HN 0.638 nan 8.250 nan 0.000 0.451 97 H N 1.666 120.559 119.070 -0.295 0.000 2.527 97 H HA 0.335 4.891 4.556 -0.000 0.000 0.321 97 H C -0.699 174.255 175.328 -0.623 0.000 1.087 97 H CA -0.530 55.106 56.048 -0.687 0.000 1.337 97 H CB 1.028 29.910 29.762 -1.466 0.000 1.440 97 H HN 0.471 nan 8.280 nan 0.000 0.490 98 C N 4.029 123.174 119.300 -0.258 0.000 2.535 98 C HA 0.404 4.864 4.460 -0.000 0.000 0.319 98 C C -0.787 174.305 174.990 0.170 0.000 1.171 98 C CA -0.921 58.079 59.018 -0.029 0.000 1.394 98 C CB 0.584 28.338 27.740 0.023 0.000 1.990 98 C HN 0.700 nan 8.230 nan 0.000 0.466 99 L N 2.976 124.328 121.223 0.214 0.000 2.349 99 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 99 L C -0.372 176.478 176.870 -0.033 0.000 0.996 99 L CA 0.435 55.373 54.840 0.163 0.000 0.825 99 L CB 1.683 43.827 42.059 0.141 0.000 1.243 99 L HN 0.780 nan 8.230 nan 0.000 0.412 100 T N 4.609 119.152 114.554 -0.018 0.000 2.809 100 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 100 T C -0.847 173.843 174.700 -0.017 0.000 1.015 100 T CA -0.321 61.754 62.100 -0.042 0.000 0.954 100 T CB 0.925 69.774 68.868 -0.032 0.000 0.950 100 T HN 0.618 nan 8.240 nan 0.000 0.450 101 Q N 1.775 121.565 119.800 -0.017 0.000 2.268 101 Q HA 0.406 4.746 4.340 -0.000 0.000 0.266 101 Q C -1.063 174.931 176.000 -0.011 0.000 1.006 101 Q CA -0.445 55.348 55.803 -0.016 0.000 0.824 101 Q CB 2.174 30.894 28.738 -0.030 0.000 1.306 101 Q HN 0.594 nan 8.270 nan 0.000 0.424 102 S N 3.766 119.457 115.700 -0.014 0.000 2.528 102 S HA 0.478 4.948 4.470 -0.000 0.000 0.277 102 S C -0.199 174.358 174.600 -0.071 0.000 1.297 102 S CA -0.172 58.018 58.200 -0.015 0.000 1.052 102 S CB 0.146 63.343 63.200 -0.005 0.000 0.917 102 S HN 0.425 nan 8.310 nan 0.000 0.492 103 I N 3.457 123.953 120.570 -0.123 0.000 2.603 103 I HA 0.406 4.576 4.170 -0.000 0.000 0.300 103 I C -0.115 175.752 176.117 -0.417 0.000 1.017 103 I CA -0.791 60.317 61.300 -0.320 0.000 1.098 103 I CB 2.427 40.113 38.000 -0.523 0.000 1.279 103 I HN 0.561 nan 8.210 nan 0.000 0.437 104 T N 1.460 115.755 114.554 -0.432 0.000 2.815 104 T HA 0.581 4.931 4.350 -0.000 0.000 0.289 104 T C -0.755 173.731 174.700 -0.357 0.000 1.000 104 T CA -0.551 61.374 62.100 -0.291 0.000 0.958 104 T CB 0.411 69.215 68.868 -0.107 0.000 0.944 104 T HN 0.155 nan 8.240 nan 0.000 0.442 105 F N 2.671 122.632 119.950 0.018 0.000 2.410 105 F HA 0.430 4.957 4.527 -0.000 0.000 0.348 105 F C 1.602 177.385 175.800 -0.027 0.000 1.106 105 F CA -0.815 57.183 58.000 -0.002 0.000 1.163 105 F CB 0.992 39.977 39.000 -0.025 0.000 1.129 105 F HN 0.708 nan 8.300 nan 0.000 0.516 106 T N 1.710 116.346 114.554 0.136 0.000 2.884 106 T HA 0.351 4.701 4.350 -0.000 0.000 0.298 106 T C -2.653 172.081 174.700 0.056 0.000 0.998 106 T CA -2.070 60.071 62.100 0.068 0.000 1.124 106 T CB 0.825 69.719 68.868 0.044 0.000 0.931 106 T HN 0.195 nan 8.240 nan 0.000 0.531 107 P HA 0.314 nan 4.420 nan 0.000 0.268 107 P C 1.093 178.393 177.300 0.000 0.000 1.204 107 P CA 0.800 63.901 63.100 0.002 0.000 0.768 107 P CB 0.322 32.018 31.700 -0.007 0.000 0.842 108 G N 1.325 110.120 108.800 -0.009 0.000 2.143 108 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.249 108 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.249 108 G C -0.129 174.768 174.900 -0.006 0.000 0.981 108 G CA -0.108 44.985 45.100 -0.012 0.000 0.665 108 G HN 0.555 nan 8.290 nan 0.000 0.528 109 K N -0.149 120.258 120.400 0.011 0.000 2.502 109 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 109 K C -0.269 176.366 176.600 0.058 0.000 0.938 109 K CA -0.854 55.448 56.287 0.025 0.000 0.819 109 K CB 1.722 34.246 32.500 0.041 0.000 1.333 109 K HN 0.384 nan 8.250 nan 0.000 0.434 110 Q N 0.748 120.591 119.800 0.071 0.000 2.256 110 Q HA 0.317 4.657 4.340 -0.000 0.000 0.254 110 Q C -0.333 175.829 176.000 0.270 0.000 0.916 110 Q CA -0.763 55.128 55.803 0.146 0.000 0.932 110 Q CB 1.174 30.010 28.738 0.162 0.000 1.207 110 Q HN 0.569 nan 8.270 nan 0.000 0.426 111 T N 0.374 115.086 114.554 0.264 0.000 2.807 111 T HA 0.519 4.869 4.350 -0.000 0.000 0.279 111 T C -0.152 174.677 174.700 0.216 0.000 0.993 111 T CA -0.925 61.354 62.100 0.299 0.000 0.970 111 T CB 0.885 69.968 68.868 0.359 0.000 0.950 111 T HN 0.490 nan 8.240 nan 0.000 0.441 112 M N 4.206 123.860 119.600 0.090 0.000 2.157 112 M HA 0.416 4.896 4.480 -0.000 0.000 0.354 112 M C -1.008 175.253 176.300 -0.064 0.000 1.170 112 M CA -0.886 54.339 55.300 -0.126 0.000 1.060 112 M CB 0.872 33.125 32.600 -0.579 0.000 1.615 112 M HN 0.694 nan 8.290 nan 0.000 0.460 113 L N 5.735 126.936 121.223 -0.037 0.000 2.337 113 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 113 L C -0.694 176.127 176.870 -0.081 0.000 1.018 113 L CA -0.619 54.209 54.840 -0.022 0.000 0.876 113 L CB 1.228 43.318 42.059 0.053 0.000 1.236 113 L HN 0.495 nan 8.230 nan 0.000 0.436 114 L N 4.655 125.816 121.223 -0.105 0.000 2.261 114 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 114 L C -0.204 176.617 176.870 -0.081 0.000 1.059 114 L CA -0.101 54.671 54.840 -0.114 0.000 0.816 114 L CB 1.256 43.245 42.059 -0.116 0.000 1.191 114 L HN 0.234 nan 8.230 nan 0.000 0.431 115 V N 6.256 126.125 119.914 -0.075 0.000 2.299 115 V HA 0.550 4.670 4.120 -0.000 0.000 0.255 115 V C 0.683 176.752 176.094 -0.041 0.000 1.100 115 V CA -0.154 62.118 62.300 -0.046 0.000 0.938 115 V CB 0.066 31.877 31.823 -0.020 0.000 1.139 115 V HN 0.868 nan 8.190 nan 0.000 0.490 116 A N 7.347 130.146 122.820 -0.034 0.000 2.312 116 A HA 0.810 5.130 4.320 -0.000 0.000 0.328 116 A C -2.060 175.479 177.584 -0.075 0.000 1.158 116 A CA -1.914 50.099 52.037 -0.040 0.000 0.821 116 A CB 0.968 19.970 19.000 0.004 0.000 1.170 116 A HN 0.559 nan 8.150 nan 0.000 0.490 117 P HA 0.183 nan 4.420 nan 0.000 0.225 117 P C -0.839 176.241 177.300 -0.367 0.000 1.768 117 P CA 0.499 63.274 63.100 -0.541 0.000 0.943 117 P CB -0.542 30.670 31.700 -0.813 0.000 1.936 118 I N 1.880 122.385 120.570 -0.107 0.000 2.321 118 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 118 I C -1.239 174.835 176.117 -0.073 0.000 0.998 118 I CA -2.811 58.399 61.300 -0.150 0.000 1.227 118 I CB 1.527 39.459 38.000 -0.113 0.000 1.368 118 I HN -0.114 nan 8.210 nan 0.000 0.466 119 P HA -0.279 nan 4.420 nan 0.000 0.214 119 P C 1.434 178.709 177.300 -0.042 0.000 0.989 119 P CA 2.049 65.020 63.100 -0.215 0.000 1.008 119 P CB 0.129 31.410 31.700 -0.698 0.000 0.747 120 G N -2.071 106.574 108.800 -0.258 0.000 2.464 120 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.217 120 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.217 120 G C 0.476 175.576 174.900 0.334 0.000 1.138 120 G CA 0.167 45.362 45.100 0.158 0.000 0.793 120 G HN 0.182 nan 8.290 nan 0.000 0.539 121 I N 1.013 121.672 120.570 0.147 0.000 2.474 121 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 121 I C 1.446 177.378 176.117 -0.308 0.000 1.048 121 I CA -0.188 61.109 61.300 -0.005 0.000 1.383 121 I CB 1.762 39.812 38.000 0.082 0.000 1.412 121 I HN 0.061 nan 8.210 nan 0.000 0.531 122 A N 5.074 127.443 122.820 -0.752 0.000 1.835 122 A HA 0.097 4.417 4.320 -0.000 0.000 0.213 122 A C 0.909 178.220 177.584 -0.456 0.000 1.210 122 A CA 1.411 52.694 52.037 -1.256 0.000 0.605 122 A CB -0.346 17.908 19.000 -1.243 0.000 0.860 122 A HN 0.867 nan 8.150 nan 0.000 0.447 123 C N -3.659 115.473 119.300 -0.280 0.000 3.336 123 C HA 0.808 5.268 4.460 -0.000 0.000 0.339 123 C C -1.136 173.795 174.990 -0.098 0.000 1.468 123 C CA -1.342 57.592 59.018 -0.141 0.000 1.287 123 C CB 0.499 28.169 27.740 -0.118 0.000 1.682 123 C HN 0.414 nan 8.230 nan 0.000 0.451 124 L N 1.658 122.832 121.223 -0.082 0.000 2.385 124 L HA 0.674 5.014 4.340 -0.000 0.000 0.273 124 L C -0.234 176.579 176.870 -0.094 0.000 0.990 124 L CA -0.270 54.512 54.840 -0.096 0.000 0.821 124 L CB 1.669 43.670 42.059 -0.098 0.000 1.279 124 L HN 0.840 nan 8.230 nan 0.000 0.412 125 K N 2.299 122.647 120.400 -0.088 0.000 2.267 125 K HA 0.950 5.270 4.320 -0.000 0.000 0.246 125 K C -1.483 175.088 176.600 -0.048 0.000 0.954 125 K CA -0.507 55.746 56.287 -0.057 0.000 0.824 125 K CB 2.299 34.778 32.500 -0.035 0.000 1.167 125 K HN 0.707 nan 8.250 nan 0.000 0.431 126 A N 2.644 125.458 122.820 -0.011 0.000 2.604 126 A HA 0.490 4.810 4.320 -0.000 0.000 0.295 126 A C -1.720 175.992 177.584 0.213 0.000 1.067 126 A CA -0.778 51.298 52.037 0.065 0.000 0.683 126 A CB 1.532 20.551 19.000 0.032 0.000 1.281 126 A HN 0.746 nan 8.150 nan 0.000 0.407 127 E N -0.359 120.000 120.200 0.264 0.000 2.317 127 E HA 0.709 5.059 4.350 -0.000 0.000 0.270 127 E C -0.734 175.981 176.600 0.192 0.000 0.885 127 E CA -0.829 55.734 56.400 0.271 0.000 0.760 127 E CB 2.514 32.297 29.700 0.137 0.000 1.227 127 E HN 1.143 nan 8.360 nan 0.000 0.434 128 A N 2.684 125.532 122.820 0.048 0.000 2.574 128 A HA 0.368 4.688 4.320 -0.000 0.000 0.297 128 A C -0.752 176.736 177.584 -0.160 0.000 1.062 128 A CA -0.775 51.134 52.037 -0.212 0.000 0.686 128 A CB 1.234 19.771 19.000 -0.772 0.000 1.285 128 A HN 0.663 nan 8.150 nan 0.000 0.403 129 N N 0.508 119.125 118.700 -0.139 0.000 2.353 129 N HA 0.027 4.767 4.740 -0.000 0.000 0.248 129 N C 1.555 177.001 175.510 -0.106 0.000 1.240 129 N CA 0.194 53.188 53.050 -0.093 0.000 0.862 129 N CB 0.938 39.376 38.487 -0.082 0.000 1.086 129 N HN 0.423 nan 8.380 nan 0.000 0.453 130 V N 2.858 122.735 119.914 -0.061 0.000 2.311 130 V HA -0.283 3.837 4.120 -0.000 0.000 0.256 130 V C 1.990 178.049 176.094 -0.058 0.000 1.077 130 V CA 2.476 64.748 62.300 -0.047 0.000 1.067 130 V CB -0.638 31.168 31.823 -0.028 0.000 0.659 130 V HN 0.953 nan 8.190 nan 0.000 0.451 131 G N -1.772 106.989 108.800 -0.065 0.000 2.887 131 G HA2 0.376 4.335 3.960 -0.000 0.000 0.211 131 G HA3 0.376 4.335 3.960 -0.000 0.000 0.211 131 G C 0.634 175.483 174.900 -0.084 0.000 1.152 131 G CA 0.568 45.632 45.100 -0.059 0.000 0.769 131 G HN 0.673 nan 8.290 nan 0.000 0.541 132 A N 0.290 123.031 122.820 -0.131 0.000 2.346 132 A HA 0.627 4.947 4.320 -0.000 0.000 0.255 132 A C 0.815 178.258 177.584 -0.236 0.000 1.113 132 A CA 0.530 52.466 52.037 -0.169 0.000 0.798 132 A CB 0.494 19.379 19.000 -0.191 0.000 1.073 132 A HN 0.593 nan 8.150 nan 0.000 0.502 136 S N 0.815 116.398 115.700 -0.195 0.000 2.317 136 S HA 0.062 4.532 4.470 -0.000 0.000 0.212 136 S C 2.190 176.457 174.600 -0.556 0.000 1.030 136 S CA 1.731 59.530 58.200 -0.668 0.000 0.970 136 S CB -0.295 62.718 63.200 -0.313 0.000 0.928 136 S HN 0.636 nan 8.310 nan 0.000 0.451 137 G N 0.824 109.460 108.800 -0.273 0.000 2.683 137 G HA2 0.150 4.110 3.960 -0.000 0.000 0.213 137 G HA3 0.150 4.110 3.960 -0.000 0.000 0.213 137 G C 0.262 175.080 174.900 -0.136 0.000 1.142 137 G CA 0.081 45.064 45.100 -0.195 0.000 0.793 137 G HN 0.429 nan 8.290 nan 0.000 0.534 138 V N 2.804 122.662 119.914 -0.093 0.000 2.486 138 V HA 0.069 4.189 4.120 -0.000 0.000 0.290 138 V C -1.907 174.174 176.094 -0.021 0.000 0.991 138 V CA -0.899 61.395 62.300 -0.010 0.000 1.142 138 V CB 0.445 32.339 31.823 0.119 0.000 0.926 138 V HN 0.106 nan 8.190 nan 0.000 0.472 139 P HA 0.297 nan 4.420 nan 0.000 0.276 139 P C -0.512 176.744 177.300 -0.073 0.000 1.230 139 P CA -0.329 62.729 63.100 -0.071 0.000 0.776 139 P CB 0.616 32.269 31.700 -0.079 0.000 0.888 140 L N 2.723 123.878 121.223 -0.112 0.000 2.255 140 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 140 L C 0.554 177.298 176.870 -0.210 0.000 1.046 140 L CA -0.354 54.406 54.840 -0.134 0.000 0.816 140 L CB 0.670 42.651 42.059 -0.131 0.000 1.197 140 L HN 0.360 nan 8.230 nan 0.000 0.427 141 A N 2.652 125.368 122.820 -0.174 0.000 2.310 141 A HA 0.613 4.933 4.320 -0.000 0.000 0.299 141 A C 0.284 177.749 177.584 -0.198 0.000 1.147 141 A CA -0.493 51.420 52.037 -0.206 0.000 0.818 141 A CB 0.758 19.678 19.000 -0.134 0.000 1.096 141 A HN 0.681 nan 8.150 nan 0.000 0.495 142 S N 0.817 116.380 115.700 -0.228 0.000 2.576 142 S HA 0.480 4.950 4.470 -0.000 0.000 0.276 142 S C -0.352 174.196 174.600 -0.086 0.000 1.339 142 S CA -0.435 57.698 58.200 -0.112 0.000 1.039 142 S CB 0.937 64.166 63.200 0.048 0.000 0.902 142 S HN 0.870 nan 8.310 nan 0.000 0.516 143 V N 3.167 123.028 119.914 -0.089 0.000 2.357 143 V HA 0.346 4.466 4.120 -0.000 0.000 0.281 143 V C -0.540 175.468 176.094 -0.143 0.000 1.015 143 V CA -0.682 61.553 62.300 -0.108 0.000 0.827 143 V CB 0.796 32.546 31.823 -0.122 0.000 1.018 143 V HN 0.972 nan 8.190 nan 0.000 0.432 144 E N 3.455 123.599 120.200 -0.095 0.000 2.349 144 E HA 0.536 4.886 4.350 -0.000 0.000 0.262 144 E C -0.572 176.024 176.600 -0.007 0.000 1.088 144 E CA -0.457 55.912 56.400 -0.053 0.000 0.899 144 E CB 0.857 30.562 29.700 0.009 0.000 1.044 144 E HN 0.413 nan 8.360 nan 0.000 0.420 145 F N 1.316 121.318 119.950 0.088 0.000 2.444 145 F HA 0.239 4.766 4.527 -0.000 0.000 0.331 145 F C -1.649 174.220 175.800 0.115 0.000 1.167 145 F CA -2.108 55.936 58.000 0.073 0.000 1.262 145 F CB -0.110 38.904 39.000 0.022 0.000 1.196 145 F HN 0.277 nan 8.300 nan 0.000 0.583 146 P HA 0.209 nan 4.420 nan 0.000 0.269 146 P C -0.099 177.321 177.300 0.201 0.000 1.209 146 P CA 0.427 63.651 63.100 0.206 0.000 0.776 146 P CB 0.481 32.269 31.700 0.147 0.000 0.876 147 G N 1.929 110.827 108.800 0.164 0.000 2.298 147 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.287 147 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.287 147 G C 0.403 175.400 174.900 0.162 0.000 1.075 147 G CA 0.038 45.215 45.100 0.130 0.000 0.960 147 G HN 0.496 nan 8.290 nan 0.000 0.502 148 F N 0.729 120.740 119.950 0.101 0.000 2.113 148 F HA 0.016 4.543 4.527 -0.000 0.000 0.297 148 F C 2.086 177.951 175.800 0.110 0.000 1.103 148 F CA 2.034 60.130 58.000 0.161 0.000 1.248 148 F CB 0.105 39.210 39.000 0.174 0.000 0.999 148 F HN 0.231 nan 8.300 nan 0.000 0.475 149 D N -0.092 120.544 120.400 0.394 0.000 2.309 149 D HA -0.205 4.435 4.640 -0.000 0.000 0.212 149 D C 1.995 178.325 176.300 0.050 0.000 0.968 149 D CA 0.904 55.053 54.000 0.247 0.000 0.882 149 D CB -0.396 40.528 40.800 0.208 0.000 0.918 149 D HN 0.513 nan 8.370 nan 0.000 0.503 150 Q N -0.060 119.730 119.800 -0.018 0.000 2.269 150 Q HA 0.026 4.366 4.340 -0.000 0.000 0.201 150 Q C 2.114 177.988 176.000 -0.210 0.000 0.946 150 Q CA 0.172 55.928 55.803 -0.078 0.000 0.877 150 Q CB 0.342 29.047 28.738 -0.055 0.000 0.963 150 Q HN 0.268 nan 8.270 nan 0.000 0.472 151 L N -0.823 120.167 121.223 -0.389 0.000 2.130 151 L HA 0.011 4.351 4.340 -0.000 0.000 0.200 151 L C 1.272 177.581 176.870 -0.935 0.000 1.075 151 L CA 0.765 55.139 54.840 -0.776 0.000 0.768 151 L CB 0.074 41.422 42.059 -1.185 0.000 0.933 151 L HN 0.233 nan 8.230 nan 0.000 0.451 152 F N -0.200 119.488 119.950 -0.436 0.000 2.717 152 F HA 0.388 4.914 4.527 -0.000 0.000 0.295 152 F C 1.222 176.940 175.800 -0.136 0.000 1.117 152 F CA 0.411 58.174 58.000 -0.394 0.000 1.361 152 F CB -0.361 38.168 39.000 -0.785 0.000 1.112 152 F HN 0.118 nan 8.300 nan 0.000 0.594 153 G N 0.566 109.399 108.800 0.056 0.000 2.733 153 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 153 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 153 G C 0.781 175.826 174.900 0.241 0.000 1.373 153 G CA -0.197 44.976 45.100 0.122 0.000 0.838 153 G HN 0.346 nan 8.290 nan 0.000 0.588 154 T N -1.388 113.269 114.554 0.172 0.000 2.597 154 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 154 T C 1.456 176.249 174.700 0.156 0.000 1.053 154 T CA 2.201 64.394 62.100 0.155 0.000 1.165 154 T CB -0.414 68.510 68.868 0.094 0.000 0.863 154 T HN 1.586 nan 8.240 nan 0.000 0.427 155 S N 0.854 116.631 115.700 0.128 0.000 2.565 155 S HA 0.737 5.206 4.470 -0.000 0.000 0.290 155 S C 1.441 176.122 174.600 0.134 0.000 1.150 155 S CA -0.426 57.842 58.200 0.112 0.000 1.058 155 S CB 1.630 64.874 63.200 0.075 0.000 1.032 155 S HN 0.576 nan 8.310 nan 0.000 0.510 156 A N 1.765 124.662 122.820 0.128 0.000 2.019 156 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 156 A C 2.158 179.804 177.584 0.103 0.000 1.164 156 A CA 1.880 53.995 52.037 0.130 0.000 0.644 156 A CB -1.451 17.627 19.000 0.129 0.000 0.805 156 A HN 0.942 nan 8.150 nan 0.000 0.449 157 T N -1.691 112.910 114.554 0.078 0.000 3.118 157 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 157 T C 0.342 175.079 174.700 0.061 0.000 1.166 157 T CA 1.427 63.562 62.100 0.059 0.000 1.073 157 T CB -0.691 68.203 68.868 0.042 0.000 0.884 157 T HN 0.776 nan 8.240 nan 0.000 0.550 158 D N -0.935 119.510 120.400 0.076 0.000 2.996 158 D HA 0.118 4.758 4.640 -0.000 0.000 0.343 158 D C 1.165 177.513 176.300 0.081 0.000 1.574 158 D CA -0.012 54.028 54.000 0.066 0.000 0.773 158 D CB -0.113 40.718 40.800 0.051 0.000 1.241 158 D HN 0.303 nan 8.370 nan 0.000 0.469 159 T N -2.853 111.767 114.554 0.109 0.000 2.896 159 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 159 T C 1.839 176.622 174.700 0.139 0.000 1.050 159 T CA 0.662 62.852 62.100 0.150 0.000 1.140 159 T CB -0.059 68.898 68.868 0.149 0.000 0.877 159 T HN 0.234 nan 8.240 nan 0.000 0.457 160 A N 0.750 123.632 122.820 0.102 0.000 2.310 160 A HA 0.775 5.095 4.320 -0.000 0.000 0.230 160 A C 2.199 179.807 177.584 0.040 0.000 1.294 160 A CA 0.501 52.588 52.037 0.084 0.000 0.898 160 A CB -0.961 18.092 19.000 0.089 0.000 0.917 160 A HN 0.615 nan 8.150 nan 0.000 0.491 161 A N 0.543 123.375 122.820 0.020 0.000 1.897 161 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 161 A C 1.853 179.417 177.584 -0.033 0.000 1.181 161 A CA 1.526 53.560 52.037 -0.005 0.000 0.620 161 A CB -0.244 18.753 19.000 -0.005 0.000 0.821 161 A HN 0.509 nan 8.150 nan 0.000 0.443 162 N N -1.201 117.455 118.700 -0.073 0.000 2.432 162 N HA 0.139 4.879 4.740 -0.000 0.000 0.174 162 N C -0.394 175.056 175.510 -0.100 0.000 1.037 162 N CA 0.614 53.603 53.050 -0.102 0.000 0.892 162 N CB 0.749 39.133 38.487 -0.173 0.000 1.049 162 N HN 0.187 nan 8.380 nan 0.000 0.442 163 V N 1.121 120.967 119.914 -0.113 0.000 2.577 163 V HA 0.194 4.314 4.120 -0.000 0.000 0.303 163 V C 0.970 177.084 176.094 0.035 0.000 1.042 163 V CA -0.419 61.838 62.300 -0.072 0.000 0.872 163 V CB 1.852 33.526 31.823 -0.249 0.000 0.998 163 V HN 0.254 nan 8.190 nan 0.000 0.423 164 T N 1.157 115.742 114.554 0.052 0.000 3.044 164 T HA 0.505 4.855 4.350 -0.000 0.000 0.255 164 T C 0.528 175.282 174.700 0.090 0.000 1.073 164 T CA 0.668 62.809 62.100 0.068 0.000 1.125 164 T CB 0.509 69.405 68.868 0.046 0.000 0.908 164 T HN 1.038 nan 8.240 nan 0.000 0.480 165 A N 0.747 123.597 122.820 0.049 0.000 2.587 165 A HA 0.753 5.073 4.320 -0.000 0.000 0.293 165 A C -1.238 176.354 177.584 0.014 0.000 1.087 165 A CA -1.229 50.800 52.037 -0.014 0.000 0.692 165 A CB 1.204 20.044 19.000 -0.266 0.000 1.291 165 A HN 0.607 nan 8.150 nan 0.000 0.407 166 F N -0.593 119.285 119.950 -0.119 0.000 2.675 166 F HA 0.954 5.481 4.527 -0.000 0.000 0.324 166 F C -0.560 175.266 175.800 0.044 0.000 1.106 166 F CA -1.051 56.872 58.000 -0.128 0.000 0.970 166 F CB 1.525 40.534 39.000 0.014 0.000 1.385 166 F HN 0.792 nan 8.300 nan 0.000 0.489 167 R N 1.223 121.800 120.500 0.129 0.000 2.579 167 R HA 0.333 4.672 4.340 -0.000 0.000 0.260 167 R C -2.589 173.835 176.300 0.207 0.000 1.103 167 R CA -0.657 55.586 56.100 0.238 0.000 0.942 167 R CB 1.665 32.222 30.300 0.428 0.000 1.251 167 R HN 0.890 nan 8.270 nan 0.000 0.450 168 Y N 1.859 122.299 120.300 0.233 0.000 2.335 168 Y HA 0.380 4.930 4.550 -0.000 0.000 0.339 168 Y C 0.856 176.931 175.900 0.292 0.000 0.987 168 Y CA 0.530 58.770 58.100 0.232 0.000 1.140 168 Y CB 2.153 40.751 38.460 0.230 0.000 1.173 168 Y HN 0.830 nan 8.280 nan 0.000 0.486 169 A N 2.468 125.431 122.820 0.238 0.000 1.956 169 A HA 0.239 4.559 4.320 -0.000 0.000 0.212 169 A C 0.607 178.369 177.584 0.298 0.000 1.188 169 A CA 1.037 53.214 52.037 0.233 0.000 0.675 169 A CB -0.041 19.010 19.000 0.084 0.000 0.845 169 A HN 0.604 nan 8.150 nan 0.000 0.455 170 S N -2.227 113.633 115.700 0.266 0.000 2.615 170 S HA 0.705 5.175 4.470 -0.000 0.000 0.269 170 S C -0.992 173.802 174.600 0.322 0.000 1.161 170 S CA -0.558 57.773 58.200 0.219 0.000 0.817 170 S CB 1.251 64.498 63.200 0.078 0.000 1.131 170 S HN 0.454 nan 8.310 nan 0.000 0.467 171 M N 1.386 121.142 119.600 0.260 0.000 2.319 171 M HA 0.598 5.078 4.480 -0.000 0.000 0.265 171 M C -1.940 174.497 176.300 0.228 0.000 1.038 171 M CA -0.171 55.310 55.300 0.300 0.000 0.946 171 M CB 1.597 34.348 32.600 0.251 0.000 1.984 171 M HN 1.365 nan 8.290 nan 0.000 0.482 172 A N 3.090 126.110 122.820 0.334 0.000 2.556 172 A HA 1.060 5.380 4.320 -0.000 0.000 0.294 172 A C -1.785 176.082 177.584 0.472 0.000 1.091 172 A CA -0.172 52.056 52.037 0.317 0.000 0.704 172 A CB 2.006 21.232 19.000 0.376 0.000 1.300 172 A HN 1.153 nan 8.150 nan 0.000 0.406 173 A N -0.441 122.584 122.820 0.341 0.000 2.594 173 A HA 0.937 5.257 4.320 -0.000 0.000 0.295 173 A C -0.322 177.476 177.584 0.356 0.000 1.071 173 A CA -0.077 52.143 52.037 0.306 0.000 0.685 173 A CB 1.575 20.641 19.000 0.110 0.000 1.285 173 A HN 2.416 nan 8.150 nan 0.000 0.405 174 G N -0.574 108.422 108.800 0.327 0.000 2.746 174 G HA2 0.592 4.552 3.960 -0.000 0.000 0.297 174 G HA3 0.592 4.552 3.960 -0.000 0.000 0.297 174 G C -1.727 173.125 174.900 -0.079 0.000 1.426 174 G CA -0.413 44.795 45.100 0.181 0.000 0.989 174 G HN 1.162 nan 8.290 nan 0.000 0.520 175 V N 2.308 122.046 119.914 -0.293 0.000 2.313 175 V HA 0.316 4.436 4.120 -0.000 0.000 0.278 175 V C -1.146 174.717 176.094 -0.385 0.000 1.017 175 V CA -0.764 61.433 62.300 -0.172 0.000 0.823 175 V CB 0.374 32.164 31.823 -0.054 0.000 1.010 175 V HN 0.617 nan 8.190 nan 0.000 0.443 176 Y N 7.005 127.322 120.300 0.028 0.000 2.518 176 Y HA 0.387 4.937 4.550 -0.000 0.000 0.344 176 Y C -1.896 173.992 175.900 -0.019 0.000 0.982 176 Y CA -3.249 54.846 58.100 -0.008 0.000 1.234 176 Y CB 0.802 39.276 38.460 0.024 0.000 1.114 176 Y HN 0.429 nan 8.280 nan 0.000 0.515 177 P HA 0.024 nan 4.420 nan 0.000 0.268 177 P C 0.346 177.694 177.300 0.080 0.000 1.205 177 P CA -0.044 63.036 63.100 -0.033 0.000 0.771 177 P CB 1.292 32.781 31.700 -0.352 0.000 0.858 178 T N -1.963 112.686 114.554 0.158 0.000 3.339 178 T HA 0.206 4.556 4.350 -0.000 0.000 0.292 178 T C 0.502 175.293 174.700 0.152 0.000 1.012 178 T CA -0.353 61.824 62.100 0.129 0.000 0.937 178 T CB -0.367 68.570 68.868 0.114 0.000 1.164 178 T HN 0.250 nan 8.240 nan 0.000 0.509 179 S N 2.931 118.755 115.700 0.207 0.000 2.672 179 S HA 0.515 4.985 4.470 -0.000 0.000 0.276 179 S C 0.209 174.915 174.600 0.176 0.000 1.207 179 S CA -0.824 57.514 58.200 0.231 0.000 1.002 179 S CB 0.435 63.862 63.200 0.378 0.000 0.998 179 S HN 0.745 nan 8.310 nan 0.000 0.542 180 N N 2.440 121.249 118.700 0.183 0.000 2.493 180 N HA 0.137 4.877 4.740 -0.000 0.000 0.275 180 N C 0.658 176.323 175.510 0.258 0.000 1.186 180 N CA -0.487 52.661 53.050 0.163 0.000 0.978 180 N CB 0.394 38.957 38.487 0.126 0.000 1.184 180 N HN 0.569 nan 8.380 nan 0.000 0.487 181 L N -0.411 120.946 121.223 0.224 0.000 2.633 181 L HA 0.003 4.343 4.340 -0.000 0.000 0.235 181 L C 1.476 178.556 176.870 0.350 0.000 1.163 181 L CA 0.645 55.695 54.840 0.350 0.000 0.859 181 L CB -0.382 41.802 42.059 0.209 0.000 0.973 181 L HN 0.467 nan 8.230 nan 0.000 0.451 182 M N -1.457 118.272 119.600 0.215 0.000 2.382 182 M HA 0.071 4.551 4.480 -0.000 0.000 0.247 182 M C 1.388 177.724 176.300 0.059 0.000 1.104 182 M CA 0.789 56.154 55.300 0.108 0.000 1.030 182 M CB 0.360 33.005 32.600 0.075 0.000 1.424 182 M HN 0.195 nan 8.290 nan 0.000 0.486 183 Q N -0.635 119.234 119.800 0.116 0.000 2.245 183 Q HA 0.184 4.524 4.340 -0.000 0.000 0.250 183 Q C 0.342 176.366 176.000 0.041 0.000 0.830 183 Q CA -0.210 55.625 55.803 0.054 0.000 0.950 183 Q CB 0.829 29.611 28.738 0.074 0.000 1.124 183 Q HN 0.386 nan 8.270 nan 0.000 0.502 184 F N 0.256 120.239 119.950 0.055 0.000 2.480 184 F HA 0.594 5.121 4.527 -0.000 0.000 0.319 184 F C -0.240 175.571 175.800 0.020 0.000 1.230 184 F CA -0.457 57.571 58.000 0.047 0.000 1.285 184 F CB 0.449 39.569 39.000 0.199 0.000 1.208 184 F HN -0.093 nan 8.300 nan 0.000 0.579 185 A N 1.267 123.994 122.820 -0.154 0.000 2.590 185 A HA 0.623 4.943 4.320 -0.000 0.000 0.309 185 A C -0.422 177.147 177.584 -0.025 0.000 1.039 185 A CA -0.109 51.773 52.037 -0.257 0.000 0.824 185 A CB 0.258 19.105 19.000 -0.255 0.000 1.247 185 A HN 2.554 nan 8.150 nan 0.000 0.394 186 G N 0.051 108.895 108.800 0.073 0.000 2.346 186 G HA2 0.678 4.637 3.960 -0.000 0.000 0.294 186 G HA3 0.678 4.637 3.960 -0.000 0.000 0.294 186 G C -0.505 174.503 174.900 0.181 0.000 1.294 186 G CA 0.504 45.648 45.100 0.073 0.000 0.962 186 G HN 2.538 nan 8.290 nan 0.000 0.508 187 S N -1.291 114.491 115.700 0.137 0.000 2.564 187 S HA 0.811 5.281 4.470 -0.000 0.000 0.274 187 S C -0.861 173.816 174.600 0.127 0.000 1.124 187 S CA -0.877 57.402 58.200 0.131 0.000 0.869 187 S CB 2.101 65.334 63.200 0.054 0.000 1.105 187 S HN 0.966 nan 8.310 nan 0.000 0.472 188 I N 1.620 122.261 120.570 0.118 0.000 2.406 188 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 188 I C -0.566 175.636 176.117 0.142 0.000 0.999 188 I CA -0.485 60.891 61.300 0.127 0.000 1.124 188 I CB 1.895 39.972 38.000 0.129 0.000 1.289 188 I HN 0.643 nan 8.210 nan 0.000 0.441 189 Q N 5.128 125.018 119.800 0.150 0.000 2.356 189 Q HA 0.705 5.045 4.340 -0.000 0.000 0.270 189 Q C -1.384 174.757 176.000 0.236 0.000 1.058 189 Q CA -0.744 55.169 55.803 0.183 0.000 0.802 189 Q CB 3.540 32.363 28.738 0.143 0.000 1.303 189 Q HN 0.392 nan 8.270 nan 0.000 0.444 190 V N 2.369 122.461 119.914 0.296 0.000 2.735 190 V HA 0.703 4.823 4.120 -0.000 0.000 0.310 190 V C -1.132 175.103 176.094 0.235 0.000 1.061 190 V CA -0.858 61.537 62.300 0.157 0.000 0.913 190 V CB 1.142 33.016 31.823 0.086 0.000 1.005 190 V HN 0.813 nan 8.190 nan 0.000 0.428 191 Y N 1.186 121.510 120.300 0.040 0.000 2.725 191 Y HA 0.803 5.353 4.550 -0.000 0.000 0.333 191 Y C -1.242 174.662 175.900 0.005 0.000 1.242 191 Y CA -1.527 56.587 58.100 0.024 0.000 1.059 191 Y CB 1.354 39.827 38.460 0.021 0.000 1.306 191 Y HN 0.367 nan 8.280 nan 0.000 0.454 192 K N 2.007 122.477 120.400 0.117 0.000 2.259 192 K HA 0.611 4.931 4.320 -0.000 0.000 0.252 192 K C -1.311 175.344 176.600 0.090 0.000 0.936 192 K CA -0.596 55.698 56.287 0.011 0.000 0.810 192 K CB 2.756 35.266 32.500 0.015 0.000 1.143 192 K HN 0.787 nan 8.250 nan 0.000 0.427 193 I N 3.904 124.485 120.570 0.018 0.000 2.378 193 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 193 I C -1.885 174.242 176.117 0.017 0.000 0.992 193 I CA -2.100 59.229 61.300 0.048 0.000 1.154 193 I CB 2.213 40.231 38.000 0.031 0.000 1.315 193 I HN 0.243 nan 8.210 nan 0.000 0.448 194 P HA 0.169 nan 4.420 nan 0.000 0.212 194 P C -0.847 176.459 177.300 0.011 0.000 1.816 194 P CA -0.433 62.674 63.100 0.011 0.000 0.944 194 P CB -0.366 31.342 31.700 0.013 0.000 1.896 195 L N -0.770 120.459 121.223 0.011 0.000 2.360 195 L HA 0.458 4.798 4.340 -0.000 0.000 0.276 195 L C 0.408 177.293 176.870 0.025 0.000 1.121 195 L CA 0.374 55.226 54.840 0.019 0.000 0.845 195 L CB 0.036 42.110 42.059 0.025 0.000 1.143 195 L HN -0.069 nan 8.230 nan 0.000 0.452 196 K N 2.401 122.821 120.400 0.033 0.000 2.375 196 K HA 0.371 4.691 4.320 -0.000 0.000 0.249 196 K C -0.974 175.660 176.600 0.055 0.000 0.942 196 K CA -0.797 55.517 56.287 0.044 0.000 0.806 196 K CB 2.646 35.169 32.500 0.039 0.000 1.227 196 K HN 0.745 nan 8.250 nan 0.000 0.430 197 Q N 2.223 122.069 119.800 0.077 0.000 2.314 197 Q HA 0.317 4.657 4.340 -0.000 0.000 0.258 197 Q C -0.949 175.088 176.000 0.063 0.000 0.954 197 Q CA -0.339 55.511 55.803 0.077 0.000 0.890 197 Q CB 0.929 29.743 28.738 0.127 0.000 1.210 197 Q HN 0.333 nan 8.270 nan 0.000 0.410 198 V N 3.797 123.740 119.914 0.048 0.000 3.102 198 V HA 0.440 4.560 4.120 -0.000 0.000 0.312 198 V C -0.787 175.337 176.094 0.050 0.000 1.135 198 V CA -1.079 61.250 62.300 0.048 0.000 1.022 198 V CB 1.957 33.806 31.823 0.044 0.000 1.056 198 V HN 0.793 nan 8.190 nan 0.000 0.436 199 L N 2.361 123.615 121.223 0.052 0.000 2.313 199 L HA 0.532 4.872 4.340 -0.000 0.000 0.273 199 L C -0.202 176.700 176.870 0.055 0.000 1.028 199 L CA -0.039 54.835 54.840 0.058 0.000 0.871 199 L CB 0.301 42.391 42.059 0.052 0.000 1.242 199 L HN 0.748 nan 8.230 nan 0.000 0.434 200 N N 1.723 120.466 118.700 0.072 0.000 2.463 200 N HA 0.335 5.075 4.740 -0.000 0.000 0.270 200 N C -0.788 174.768 175.510 0.075 0.000 1.205 200 N CA -0.264 52.834 53.050 0.080 0.000 0.974 200 N CB 1.403 39.952 38.487 0.103 0.000 1.197 200 N HN 0.425 nan 8.380 nan 0.000 0.504 201 S N 0.440 116.183 115.700 0.071 0.000 2.537 201 S HA 0.664 5.134 4.470 -0.000 0.000 0.301 201 S C -1.574 173.101 174.600 0.126 0.000 1.092 201 S CA -0.589 57.628 58.200 0.028 0.000 1.048 201 S CB 0.297 63.501 63.200 0.007 0.000 1.053 201 S HN 0.543 nan 8.310 nan 0.000 0.501 202 Y N 0.199 120.513 120.300 0.023 0.000 2.592 202 Y HA 0.738 5.288 4.550 -0.000 0.000 0.334 202 Y C -0.860 175.051 175.900 0.017 0.000 1.136 202 Y CA -1.037 57.075 58.100 0.020 0.000 1.042 202 Y CB 0.959 39.431 38.460 0.020 0.000 1.325 202 Y HN 0.458 nan 8.280 nan 0.000 0.457 203 S N 2.097 117.946 115.700 0.248 0.000 2.449 203 S HA 0.408 4.878 4.470 -0.000 0.000 0.310 203 S C -1.290 173.446 174.600 0.226 0.000 1.096 203 S CA -0.565 57.720 58.200 0.141 0.000 1.095 203 S CB 0.950 64.198 63.200 0.079 0.000 1.007 203 S HN 0.734 nan 8.310 nan 0.000 0.474 204 Q N 2.919 122.833 119.800 0.189 0.000 2.341 204 Q HA 0.348 4.688 4.340 -0.000 0.000 0.268 204 Q C -0.721 175.335 176.000 0.093 0.000 1.013 204 Q CA -0.597 55.314 55.803 0.181 0.000 0.798 204 Q CB 1.291 30.188 28.738 0.265 0.000 1.253 204 Q HN 0.750 nan 8.270 nan 0.000 0.457 205 T N 0.567 115.162 114.554 0.068 0.000 2.723 205 T HA 0.377 4.727 4.350 -0.000 0.000 0.297 205 T C 0.450 175.172 174.700 0.037 0.000 0.925 205 T CA -0.561 61.566 62.100 0.044 0.000 1.030 205 T CB 0.595 69.483 68.868 0.033 0.000 0.905 205 T HN 0.279 nan 8.240 nan 0.000 0.502 206 V N 3.873 123.807 119.914 0.032 0.000 5.633 206 V HA 0.563 4.683 4.120 -0.000 0.000 0.273 206 V C 1.774 177.879 176.094 0.019 0.000 1.423 206 V CA 0.489 62.805 62.300 0.027 0.000 0.638 206 V CB 0.577 32.415 31.823 0.025 0.000 1.323 206 V HN 1.263 nan 8.190 nan 0.000 0.370 207 T N -3.209 111.351 114.554 0.010 0.000 4.668 207 T HA 0.024 4.374 4.350 -0.000 0.000 0.291 207 T C 0.099 174.804 174.700 0.007 0.000 1.594 207 T CA 0.838 62.943 62.100 0.008 0.000 2.461 207 T CB -0.849 68.024 68.868 0.009 0.000 0.697 207 T HN 1.978 nan 8.240 nan 0.000 0.430 208 T N 0.223 114.785 114.554 0.014 0.000 3.153 208 T HA 0.217 4.567 4.350 -0.000 0.000 0.375 208 T C -2.499 172.212 174.700 0.018 0.000 1.752 208 T CA -0.751 61.358 62.100 0.014 0.000 1.021 208 T CB -0.233 68.641 68.868 0.012 0.000 1.843 208 T HN 0.635 nan 8.240 nan 0.000 0.508 209 N N 1.326 120.037 118.700 0.017 0.000 2.408 209 N HA 0.554 5.294 4.740 -0.000 0.000 0.280 209 N C -0.758 174.761 175.510 0.015 0.000 1.002 209 N CA -0.716 52.347 53.050 0.022 0.000 0.907 209 N CB 1.830 40.330 38.487 0.021 0.000 1.161 209 N HN 0.518 nan 8.380 nan 0.000 0.488 210 L N 1.563 122.797 121.223 0.017 0.000 2.307 210 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 210 L C 0.445 177.298 176.870 -0.028 0.000 1.023 210 L CA -0.949 53.889 54.840 -0.003 0.000 0.810 210 L CB 1.587 43.646 42.059 -0.000 0.000 1.231 210 L HN 0.454 nan 8.230 nan 0.000 0.423 211 A N 4.303 127.095 122.820 -0.047 0.000 2.376 211 A HA 0.414 4.734 4.320 -0.000 0.000 0.298 211 A C -0.148 177.344 177.584 -0.153 0.000 1.271 211 A CA -0.433 51.558 52.037 -0.078 0.000 0.926 211 A CB 0.055 19.025 19.000 -0.050 0.000 1.141 211 A HN 0.685 nan 8.150 nan 0.000 0.539 212 Q N 1.777 121.393 119.800 -0.307 0.000 2.248 212 Q HA 0.416 4.756 4.340 -0.000 0.000 0.263 212 Q C -0.708 174.939 176.000 -0.589 0.000 1.007 212 Q CA -0.696 54.794 55.803 -0.521 0.000 0.877 212 Q CB 1.824 30.042 28.738 -0.866 0.000 1.315 212 Q HN 0.809 nan 8.270 nan 0.000 0.454 213 N N 0.151 118.610 118.700 -0.401 0.000 2.381 213 N HA 0.552 5.292 4.740 -0.000 0.000 0.294 213 N C -0.920 174.546 175.510 -0.072 0.000 1.216 213 N CA -0.368 52.568 53.050 -0.190 0.000 0.803 213 N CB 2.294 40.745 38.487 -0.060 0.000 1.372 213 N HN 0.468 nan 8.380 nan 0.000 0.500 214 T N -0.083 114.522 114.554 0.085 0.000 3.047 214 T HA 0.388 4.738 4.350 -0.000 0.000 0.340 214 T C -1.278 173.520 174.700 0.162 0.000 1.421 214 T CA -0.559 61.659 62.100 0.197 0.000 1.090 214 T CB 0.813 69.890 68.868 0.349 0.000 1.292 214 T HN 0.311 nan 8.240 nan 0.000 0.480 215 I N 3.803 124.485 120.570 0.187 0.000 2.441 215 I HA 0.614 4.784 4.170 -0.000 0.000 0.287 215 I C 0.574 176.717 176.117 0.044 0.000 1.049 215 I CA -0.080 61.281 61.300 0.102 0.000 1.381 215 I CB 1.002 39.034 38.000 0.054 0.000 1.409 215 I HN 0.838 nan 8.210 nan 0.000 0.523 216 A N 7.529 130.360 122.820 0.018 0.000 2.530 216 A HA 0.842 5.162 4.320 -0.000 0.000 0.288 216 A C -0.982 176.595 177.584 -0.012 0.000 1.172 216 A CA -0.589 51.448 52.037 0.001 0.000 0.733 216 A CB 1.522 20.548 19.000 0.044 0.000 1.320 216 A HN 0.577 nan 8.150 nan 0.000 0.419 217 I N 1.290 121.859 120.570 -0.003 0.000 2.418 217 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 217 I C -1.114 175.026 176.117 0.038 0.000 1.008 217 I CA -0.668 60.642 61.300 0.018 0.000 1.104 217 I CB 1.908 39.916 38.000 0.013 0.000 1.264 217 I HN 0.540 nan 8.210 nan 0.000 0.438 218 D N 3.699 124.121 120.400 0.037 0.000 2.358 218 D HA 0.364 5.004 4.640 -0.000 0.000 0.244 218 D C 1.084 177.398 176.300 0.024 0.000 1.163 218 D CA 0.690 54.709 54.000 0.033 0.000 0.945 218 D CB 1.232 42.049 40.800 0.027 0.000 1.152 218 D HN 0.850 nan 8.370 nan 0.000 0.451 219 G N 0.268 109.071 108.800 0.006 0.000 2.153 219 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 219 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 219 G C 0.980 175.862 174.900 -0.029 0.000 0.994 219 G CA 0.338 45.428 45.100 -0.017 0.000 0.698 219 G HN 0.473 nan 8.290 nan 0.000 0.521 220 L N -0.547 120.673 121.223 -0.005 0.000 2.465 220 L HA 0.046 4.386 4.340 -0.000 0.000 0.224 220 L C 2.566 179.328 176.870 -0.181 0.000 1.145 220 L CA 1.384 56.248 54.840 0.039 0.000 0.834 220 L CB -0.149 42.032 42.059 0.203 0.000 0.944 220 L HN 0.308 nan 8.230 nan 0.000 0.451 221 E N 0.400 120.301 120.200 -0.498 0.000 2.204 221 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 221 E C 2.193 178.485 176.600 -0.514 0.000 0.990 221 E CA 1.076 56.837 56.400 -1.064 0.000 0.821 221 E CB -0.263 29.049 29.700 -0.646 0.000 0.750 221 E HN 0.431 nan 8.360 nan 0.000 0.477 222 A N 0.664 123.358 122.820 -0.211 0.000 2.234 222 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 222 A C 1.925 179.567 177.584 0.097 0.000 1.167 222 A CA 0.839 52.855 52.037 -0.036 0.000 0.698 222 A CB -0.701 18.330 19.000 0.052 0.000 0.779 222 A HN 0.229 nan 8.150 nan 0.000 0.475 223 L N -0.788 120.483 121.223 0.079 0.000 2.131 223 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 223 L C 1.290 178.350 176.870 0.317 0.000 1.092 223 L CA 1.224 56.178 54.840 0.190 0.000 0.759 223 L CB -0.404 41.782 42.059 0.212 0.000 0.903 223 L HN 0.260 nan 8.230 nan 0.000 0.435 224 D N 0.026 120.567 120.400 0.235 0.000 2.340 224 D HA 0.140 4.780 4.640 -0.000 0.000 0.220 224 D C 0.763 177.100 176.300 0.061 0.000 1.039 224 D CA 0.283 54.411 54.000 0.214 0.000 0.866 224 D CB 0.234 41.134 40.800 0.167 0.000 0.913 224 D HN 0.212 nan 8.370 nan 0.000 0.523 225 A N 0.340 123.142 122.820 -0.030 0.000 2.295 225 A HA 0.636 4.956 4.320 -0.000 0.000 0.318 225 A C -0.359 176.944 177.584 -0.468 0.000 1.134 225 A CA -0.425 51.496 52.037 -0.194 0.000 0.827 225 A CB 0.834 19.713 19.000 -0.203 0.000 1.136 225 A HN 0.177 nan 8.150 nan 0.000 0.493 226 L N 2.735 123.720 121.223 -0.396 0.000 2.470 226 L HA 0.287 4.627 4.340 -0.000 0.000 0.253 226 L C -2.227 174.449 176.870 -0.324 0.000 1.163 226 L CA -1.575 52.998 54.840 -0.443 0.000 0.932 226 L CB 1.456 43.401 42.059 -0.190 0.000 1.213 226 L HN 0.579 nan 8.230 nan 0.000 0.485 227 P HA 0.005 nan 4.420 nan 0.000 0.272 227 P C 0.465 177.703 177.300 -0.102 0.000 1.243 227 P CA -0.202 62.785 63.100 -0.187 0.000 0.803 227 P CB 0.455 32.074 31.700 -0.135 0.000 0.974 228 N N 0.229 118.895 118.700 -0.057 0.000 2.461 228 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 228 N C -0.302 175.204 175.510 -0.006 0.000 1.134 228 N CA 0.490 53.522 53.050 -0.031 0.000 0.878 228 N CB -0.532 37.940 38.487 -0.025 0.000 0.972 228 N HN 0.351 nan 8.380 nan 0.000 0.456 229 N N 1.409 120.113 118.700 0.008 0.000 2.806 229 N HA 0.071 4.811 4.740 -0.000 0.000 0.315 229 N C -0.878 174.686 175.510 0.090 0.000 1.738 229 N CA -0.266 52.810 53.050 0.044 0.000 0.993 229 N CB 0.313 38.830 38.487 0.050 0.000 1.324 229 N HN 0.422 nan 8.380 nan 0.000 0.493 230 N N -0.018 118.731 118.700 0.082 0.000 2.380 230 N HA 0.133 4.873 4.740 -0.000 0.000 0.290 230 N C -1.412 174.187 175.510 0.149 0.000 1.236 230 N CA -0.503 52.634 53.050 0.145 0.000 0.780 230 N CB 1.606 40.162 38.487 0.114 0.000 1.438 230 N HN 0.057 nan 8.380 nan 0.000 0.491 231 Y N 0.307 120.648 120.300 0.068 0.000 2.334 231 Y HA 0.484 5.034 4.550 -0.000 0.000 0.336 231 Y C -1.167 174.760 175.900 0.046 0.000 0.960 231 Y CA -0.398 57.727 58.100 0.041 0.000 1.164 231 Y CB 1.252 39.727 38.460 0.026 0.000 1.155 231 Y HN 0.500 nan 8.280 nan 0.000 0.478 232 S N 4.159 119.533 115.700 -0.543 0.000 2.454 232 S HA 0.884 5.353 4.470 -0.000 0.000 0.306 232 S C -0.259 173.903 174.600 -0.730 0.000 1.100 232 S CA -0.238 57.682 58.200 -0.466 0.000 1.087 232 S CB 1.315 64.396 63.200 -0.198 0.000 1.019 232 S HN 1.103 nan 8.310 nan 0.000 0.480 233 G N 0.872 109.326 108.800 -0.576 0.000 2.649 233 G HA2 0.549 4.509 3.960 -0.000 0.000 0.290 233 G HA3 0.549 4.509 3.960 -0.000 0.000 0.290 233 G C -0.890 173.970 174.900 -0.066 0.000 1.426 233 G CA -0.558 44.330 45.100 -0.354 0.000 0.794 233 G HN 0.623 nan 8.290 nan 0.000 0.483 234 S N -1.206 114.511 115.700 0.029 0.000 2.584 234 S HA 0.245 4.715 4.470 -0.000 0.000 0.270 234 S C 1.147 175.834 174.600 0.144 0.000 1.346 234 S CA -0.247 58.036 58.200 0.139 0.000 1.018 234 S CB 0.361 63.667 63.200 0.178 0.000 0.899 234 S HN 0.699 nan 8.310 nan 0.000 0.542 235 F N 3.547 123.562 119.950 0.108 0.000 2.234 235 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 235 F C 1.734 177.469 175.800 -0.108 0.000 1.087 235 F CA 1.032 59.052 58.000 0.033 0.000 1.340 235 F CB -0.132 38.944 39.000 0.126 0.000 1.031 235 F HN 0.563 nan 8.300 nan 0.000 0.500 236 I N 0.939 121.309 120.570 -0.334 0.000 2.657 236 I HA -0.193 3.977 4.170 -0.000 0.000 0.261 236 I C 0.120 176.010 176.117 -0.379 0.000 1.212 236 I CA 1.250 62.179 61.300 -0.618 0.000 1.453 236 I CB -1.273 36.073 38.000 -1.090 0.000 1.092 236 I HN 0.273 nan 8.210 nan 0.000 0.452 237 E N 0.455 120.507 120.200 -0.246 0.000 2.546 237 E HA 0.370 4.720 4.350 -0.000 0.000 0.227 237 E C 0.604 177.108 176.600 -0.160 0.000 1.009 237 E CA -0.369 55.943 56.400 -0.148 0.000 0.813 237 E CB 0.467 30.151 29.700 -0.027 0.000 1.269 237 E HN 0.198 nan 8.360 nan 0.000 0.432 238 G N 1.243 109.868 108.800 -0.291 0.000 2.771 238 G HA2 0.055 4.015 3.960 -0.000 0.000 0.242 238 G HA3 0.055 4.015 3.960 -0.000 0.000 0.242 238 G C 0.626 175.392 174.900 -0.222 0.000 1.233 238 G CA -0.423 44.492 45.100 -0.308 0.000 0.858 238 G HN 0.660 nan 8.290 nan 0.000 0.591 239 C N -1.752 117.420 119.300 -0.214 0.000 2.464 239 C HA 0.874 5.334 4.460 -0.000 0.000 0.398 239 C C -0.454 174.437 174.990 -0.165 0.000 1.451 239 C CA -1.545 57.312 59.018 -0.268 0.000 1.986 239 C CB 0.912 28.490 27.740 -0.269 0.000 2.004 239 C HN 0.806 nan 8.230 nan 0.000 0.530 240 Y N 0.369 120.512 120.300 -0.262 0.000 2.348 240 Y HA 0.584 5.134 4.550 -0.000 0.000 0.321 240 Y C -0.542 175.300 175.900 -0.097 0.000 1.163 240 Y CA -0.088 57.941 58.100 -0.118 0.000 1.070 240 Y CB 1.158 39.569 38.460 -0.080 0.000 1.250 240 Y HN 1.123 nan 8.280 nan 0.000 0.425 241 S N 5.111 120.390 115.700 -0.701 0.000 2.579 241 S HA 0.791 5.261 4.470 -0.000 0.000 0.272 241 S C -2.055 172.247 174.600 -0.497 0.000 1.141 241 S CA -0.626 57.258 58.200 -0.526 0.000 0.843 241 S CB 1.651 64.698 63.200 -0.255 0.000 1.122 241 S HN 0.832 nan 8.310 nan 0.000 0.468 242 Q N 1.038 120.667 119.800 -0.285 0.000 2.377 242 Q HA 0.624 4.964 4.340 -0.000 0.000 0.279 242 Q C -1.357 174.618 176.000 -0.040 0.000 1.049 242 Q CA -0.773 54.957 55.803 -0.123 0.000 0.825 242 Q CB 1.334 30.024 28.738 -0.081 0.000 1.401 242 Q HN 0.680 nan 8.270 nan 0.000 0.404 243 S N 0.159 115.860 115.700 0.002 0.000 2.648 243 S HA 0.894 5.364 4.470 -0.000 0.000 0.305 243 S C 0.194 174.818 174.600 0.039 0.000 1.094 243 S CA -0.048 58.160 58.200 0.013 0.000 0.983 243 S CB 1.550 64.754 63.200 0.006 0.000 1.101 243 S HN 1.106 nan 8.310 nan 0.000 0.514 244 V N -2.094 117.843 119.914 0.039 0.000 3.126 244 V HA 0.657 4.777 4.120 -0.000 0.000 0.314 244 V C 0.456 176.620 176.094 0.116 0.000 1.138 244 V CA -1.334 61.018 62.300 0.087 0.000 1.034 244 V CB 0.745 32.505 31.823 -0.104 0.000 1.075 244 V HN 1.260 nan 8.190 nan 0.000 0.442 245 C N 3.717 123.148 119.300 0.218 0.000 2.538 245 C HA 0.189 4.649 4.460 -0.000 0.000 0.408 245 C C 1.340 176.308 174.990 -0.037 0.000 1.421 245 C CA 0.772 59.793 59.018 0.005 0.000 1.642 245 C CB -1.186 26.333 27.740 -0.369 0.000 2.553 245 C HN 1.175 nan 8.230 nan 0.000 0.604 246 N N 2.594 121.260 118.700 -0.057 0.000 2.376 246 N HA 0.297 5.037 4.740 -0.000 0.000 0.249 246 N C -0.662 174.816 175.510 -0.053 0.000 1.140 246 N CA -0.049 52.977 53.050 -0.039 0.000 0.870 246 N CB 0.081 38.556 38.487 -0.022 0.000 1.124 246 N HN 0.775 nan 8.380 nan 0.000 0.505 247 E N -0.041 120.099 120.200 -0.100 0.000 2.390 247 E HA 0.419 4.769 4.350 -0.000 0.000 0.277 247 E C -2.007 174.525 176.600 -0.114 0.000 0.939 247 E CA -1.695 54.649 56.400 -0.093 0.000 0.769 247 E CB 2.047 31.689 29.700 -0.097 0.000 1.251 247 E HN -0.084 nan 8.360 nan 0.000 0.450 248 P HA -0.088 nan 4.420 nan 0.000 0.218 248 P C -0.230 177.036 177.300 -0.057 0.000 1.148 248 P CA 1.008 64.083 63.100 -0.042 0.000 0.822 248 P CB 0.579 32.268 31.700 -0.019 0.000 0.784 249 E N -1.678 118.469 120.200 -0.088 0.000 2.367 249 E HA 0.437 4.787 4.350 -0.000 0.000 0.273 249 E C -1.380 175.147 176.600 -0.122 0.000 0.903 249 E CA -0.834 55.530 56.400 -0.059 0.000 0.764 249 E CB 1.033 30.725 29.700 -0.013 0.000 1.252 249 E HN -0.218 nan 8.360 nan 0.000 0.446 250 F N 2.174 122.085 119.950 -0.065 0.000 2.509 250 F HA 0.256 4.783 4.527 -0.000 0.000 0.350 250 F C 0.616 176.317 175.800 -0.165 0.000 1.220 250 F CA 0.018 57.967 58.000 -0.084 0.000 1.151 250 F CB 0.471 39.387 39.000 -0.139 0.000 1.379 250 F HN 0.281 nan 8.300 nan 0.000 0.610 251 E N 1.689 121.902 120.200 0.023 0.000 2.227 251 E HA 0.373 4.723 4.350 -0.000 0.000 0.268 251 E C -0.809 175.803 176.600 0.021 0.000 0.990 251 E CA -0.955 55.392 56.400 -0.088 0.000 0.856 251 E CB 1.227 30.858 29.700 -0.116 0.000 1.159 251 E HN 0.132 nan 8.360 nan 0.000 0.401 252 F N 1.670 121.513 119.950 -0.179 0.000 2.412 252 F HA 0.210 4.737 4.527 -0.000 0.000 0.348 252 F C 0.259 175.891 175.800 -0.281 0.000 1.102 252 F CA -0.294 57.583 58.000 -0.205 0.000 1.196 252 F CB 0.397 39.264 39.000 -0.223 0.000 1.144 252 F HN 0.401 nan 8.300 nan 0.000 0.541 253 H N 3.046 121.942 119.070 -0.290 0.000 2.569 253 H HA 0.401 4.957 4.556 -0.000 0.000 0.357 253 H C -2.300 172.899 175.328 -0.216 0.000 1.153 253 H CA -1.884 53.952 56.048 -0.354 0.000 1.193 253 H CB 1.564 30.912 29.762 -0.690 0.000 1.602 253 H HN 0.277 nan 8.280 nan 0.000 0.523 254 P HA 0.162 nan 4.420 nan 0.000 0.277 254 P C -0.343 177.120 177.300 0.272 0.000 1.240 254 P CA -0.276 62.910 63.100 0.145 0.000 0.798 254 P CB 1.536 33.297 31.700 0.100 0.000 0.979 255 I N 2.951 123.672 120.570 0.250 0.000 2.337 255 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 255 I C 1.077 177.269 176.117 0.126 0.000 1.046 255 I CA -0.433 60.990 61.300 0.205 0.000 1.324 255 I CB 0.291 38.409 38.000 0.197 0.000 1.409 255 I HN 0.199 nan 8.210 nan 0.000 0.494 256 M N 6.416 126.064 119.600 0.081 0.000 2.219 256 M HA 0.161 4.641 4.480 -0.000 0.000 0.353 256 M C -0.035 176.382 176.300 0.195 0.000 1.304 256 M CA 0.457 55.839 55.300 0.136 0.000 1.115 256 M CB 0.410 33.045 32.600 0.058 0.000 1.664 256 M HN 0.469 nan 8.290 nan 0.000 0.459 257 E N 0.739 121.092 120.200 0.255 0.000 2.221 257 E HA 0.550 4.900 4.350 -0.000 0.000 0.268 257 E C 0.667 177.386 176.600 0.198 0.000 0.933 257 E CA -0.140 56.380 56.400 0.200 0.000 0.809 257 E CB 1.686 31.462 29.700 0.128 0.000 1.190 257 E HN 0.918 nan 8.360 nan 0.000 0.406 258 G N 1.322 110.183 108.800 0.102 0.000 2.176 258 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 258 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 258 G C -0.479 174.340 174.900 -0.135 0.000 0.979 258 G CA -0.127 44.946 45.100 -0.044 0.000 0.641 258 G HN 0.458 nan 8.290 nan 0.000 0.530 259 Y N 0.480 120.838 120.300 0.097 0.000 2.454 259 Y HA 0.587 5.137 4.550 -0.000 0.000 0.345 259 Y C 1.299 177.275 175.900 0.126 0.000 0.970 259 Y CA 0.105 58.281 58.100 0.125 0.000 1.204 259 Y CB 1.515 40.098 38.460 0.204 0.000 1.122 259 Y HN 0.216 nan 8.280 nan 0.000 0.514 260 A N 2.099 125.056 122.820 0.229 0.000 2.169 260 A HA 0.228 4.548 4.320 -0.000 0.000 0.210 260 A C 0.603 178.422 177.584 0.392 0.000 1.168 260 A CA 0.651 52.830 52.037 0.238 0.000 0.813 260 A CB 0.035 19.115 19.000 0.134 0.000 0.861 260 A HN 0.540 nan 8.150 nan 0.000 0.481 261 S N -2.751 113.176 115.700 0.377 0.000 2.579 261 S HA 0.510 4.980 4.470 -0.000 0.000 0.272 261 S C 0.514 175.301 174.600 0.312 0.000 1.141 261 S CA -0.077 58.332 58.200 0.349 0.000 0.843 261 S CB 1.310 64.583 63.200 0.123 0.000 1.122 261 S HN 0.062 nan 8.310 nan 0.000 0.468 262 V N 1.237 121.280 119.914 0.215 0.000 2.216 262 V HA 0.056 4.175 4.120 -0.000 0.000 0.243 262 V C -1.674 174.429 176.094 0.016 0.000 1.044 262 V CA 1.386 63.662 62.300 -0.039 0.000 0.995 262 V CB -1.403 30.330 31.823 -0.150 0.000 0.633 262 V HN 0.834 nan 8.190 nan 0.000 0.446 263 P HA 0.187 nan 4.420 nan 0.000 0.274 263 P C -2.530 174.818 177.300 0.081 0.000 1.291 263 P CA -1.508 61.622 63.100 0.050 0.000 0.815 263 P CB 0.273 31.981 31.700 0.014 0.000 0.897 264 P HA -0.111 nan 4.420 nan 0.000 0.270 264 P C 0.089 177.419 177.300 0.050 0.000 1.216 264 P CA 0.140 63.303 63.100 0.104 0.000 0.788 264 P CB 0.490 32.227 31.700 0.061 0.000 0.883 265 A N 2.061 124.898 122.820 0.027 0.000 2.584 265 A HA -0.029 4.290 4.320 -0.000 0.000 0.239 265 A C 1.062 178.653 177.584 0.013 0.000 1.043 265 A CA 0.527 52.573 52.037 0.014 0.000 0.756 265 A CB -1.143 17.860 19.000 0.006 0.000 0.963 265 A HN 0.735 nan 8.150 nan 0.000 0.511 266 N N -0.798 117.905 118.700 0.005 0.000 2.967 266 N HA -0.144 4.596 4.740 -0.000 0.000 0.241 266 N C -0.606 174.900 175.510 -0.007 0.000 0.983 266 N CA 1.220 54.272 53.050 0.003 0.000 0.918 266 N CB -1.500 36.996 38.487 0.016 0.000 1.109 266 N HN 0.534 nan 8.380 nan 0.000 0.567 267 V N 1.223 121.126 119.914 -0.018 0.000 2.540 267 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 267 V C 0.702 176.738 176.094 -0.097 0.000 1.035 267 V CA -0.468 61.786 62.300 -0.076 0.000 0.873 267 V CB 2.034 33.858 31.823 0.001 0.000 0.992 267 V HN 0.294 nan 8.190 nan 0.000 0.428 268 T N 0.614 115.071 114.554 -0.163 0.000 2.922 268 T HA 0.268 4.618 4.350 -0.000 0.000 0.285 268 T C 1.079 175.712 174.700 -0.110 0.000 1.005 268 T CA -0.657 61.371 62.100 -0.121 0.000 1.061 268 T CB 0.898 69.692 68.868 -0.124 0.000 1.007 268 T HN 0.562 nan 8.240 nan 0.000 0.502 269 N N 1.390 120.046 118.700 -0.074 0.000 2.091 269 N HA -0.233 4.506 4.740 -0.000 0.000 0.193 269 N C 2.193 177.676 175.510 -0.045 0.000 1.021 269 N CA 1.598 54.618 53.050 -0.049 0.000 0.862 269 N CB -0.617 37.839 38.487 -0.053 0.000 1.018 269 N HN 0.853 nan 8.380 nan 0.000 0.429 270 A N 1.604 124.386 122.820 -0.063 0.000 1.940 270 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 270 A C 2.224 179.761 177.584 -0.078 0.000 1.176 270 A CA 1.286 53.291 52.037 -0.053 0.000 0.631 270 A CB -0.459 18.507 19.000 -0.057 0.000 0.814 270 A HN 0.373 nan 8.150 nan 0.000 0.446 271 Q N -0.894 118.796 119.800 -0.184 0.000 2.083 271 Q HA 0.005 4.345 4.340 -0.000 0.000 0.198 271 Q C 2.145 178.079 176.000 -0.110 0.000 0.969 271 Q CA 1.161 56.752 55.803 -0.354 0.000 0.838 271 Q CB -0.309 27.864 28.738 -0.943 0.000 0.900 271 Q HN 0.639 nan 8.270 nan 0.000 0.436 272 A N 0.641 123.426 122.820 -0.058 0.000 2.235 272 A HA 0.029 4.349 4.320 -0.000 0.000 0.208 272 A C 0.830 178.457 177.584 0.070 0.000 1.172 272 A CA 0.344 52.422 52.037 0.068 0.000 0.786 272 A CB -0.140 18.887 19.000 0.044 0.000 0.804 272 A HN 0.239 nan 8.150 nan 0.000 0.479 273 S N -1.212 114.519 115.700 0.051 0.000 3.477 273 S HA -0.207 4.263 4.470 -0.000 0.000 0.357 273 S C 0.204 174.844 174.600 0.067 0.000 1.083 273 S CA 1.415 59.651 58.200 0.059 0.000 1.042 273 S CB -2.104 61.140 63.200 0.073 0.000 0.911 273 S HN 0.965 nan 8.310 nan 0.000 0.490 274 M N -1.860 117.778 119.600 0.064 0.000 2.602 274 M HA 0.676 5.156 4.480 -0.000 0.000 0.312 274 M C 0.780 177.162 176.300 0.137 0.000 1.181 274 M CA -0.970 54.389 55.300 0.098 0.000 0.910 274 M CB 0.809 33.456 32.600 0.078 0.000 1.723 274 M HN -0.080 nan 8.290 nan 0.000 0.459 275 F N 1.526 121.482 119.950 0.010 0.000 2.025 275 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 275 F C 0.944 176.754 175.800 0.016 0.000 1.132 275 F CA 2.176 60.186 58.000 0.017 0.000 1.191 275 F CB 0.020 39.037 39.000 0.028 0.000 0.963 275 F HN 0.800 nan 8.300 nan 0.000 0.481 276 T N -0.566 113.963 114.554 -0.041 0.000 2.804 276 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 276 T C -1.212 173.460 174.700 -0.047 0.000 1.099 276 T CA -0.827 61.176 62.100 -0.162 0.000 1.011 276 T CB 0.985 69.730 68.868 -0.205 0.000 1.291 276 T HN 0.375 nan 8.240 nan 0.000 0.523 277 N N 1.389 120.046 118.700 -0.071 0.000 2.404 277 N HA 0.494 5.234 4.740 -0.000 0.000 0.297 277 N C -1.308 174.141 175.510 -0.103 0.000 1.163 277 N CA -0.746 52.266 53.050 -0.065 0.000 0.864 277 N CB 1.069 39.517 38.487 -0.065 0.000 1.247 277 N HN 0.529 nan 8.380 nan 0.000 0.510 278 L N 0.602 121.745 121.223 -0.132 0.000 2.313 278 L HA 0.444 4.784 4.340 -0.000 0.000 0.283 278 L C 0.276 176.847 176.870 -0.497 0.000 1.013 278 L CA -0.811 53.851 54.840 -0.296 0.000 0.816 278 L CB 1.651 43.587 42.059 -0.206 0.000 1.236 278 L HN 0.738 nan 8.230 nan 0.000 0.419 279 T N -0.515 113.671 114.554 -0.613 0.000 2.823 279 T HA 0.708 5.058 4.350 -0.000 0.000 0.279 279 T C -0.736 173.495 174.700 -0.781 0.000 0.998 279 T CA -0.472 61.315 62.100 -0.521 0.000 0.994 279 T CB 0.985 69.709 68.868 -0.240 0.000 0.960 279 T HN 0.198 nan 8.240 nan 0.000 0.448 280 F N 1.548 121.484 119.950 -0.023 0.000 2.477 280 F HA 0.594 5.121 4.527 -0.000 0.000 0.335 280 F C 0.727 176.479 175.800 -0.079 0.000 1.130 280 F CA -0.879 57.083 58.000 -0.063 0.000 0.948 280 F CB 2.059 41.030 39.000 -0.048 0.000 1.154 280 F HN 0.601 nan 8.300 nan 0.000 0.439 286 A N -0.042 122.534 122.820 -0.407 0.000 3.042 286 A HA 1.035 5.355 4.320 -0.000 0.000 0.229 286 A C -0.323 177.106 177.584 -0.258 0.000 1.185 286 A CA -0.697 50.806 52.037 -0.890 0.000 0.844 286 A CB 1.422 19.731 19.000 -1.151 0.000 1.403 286 A HN 0.264 nan 8.150 nan 0.000 0.555 287 R N -2.446 117.943 120.500 -0.184 0.000 2.664 287 R HA 0.323 4.663 4.340 -0.000 0.000 0.266 287 R C -1.972 174.064 176.300 -0.440 0.000 1.046 287 R CA -0.563 55.488 56.100 -0.081 0.000 0.885 287 R CB 1.223 31.573 30.300 0.083 0.000 1.254 287 R HN 0.702 nan 8.270 nan 0.000 0.465 288 Y N 1.760 121.621 120.300 -0.731 0.000 2.650 288 Y HA 0.017 4.567 4.550 -0.000 0.000 0.342 288 Y C 0.946 176.607 175.900 -0.398 0.000 1.110 288 Y CA 0.878 58.451 58.100 -0.880 0.000 1.438 288 Y CB 0.686 38.856 38.460 -0.483 0.000 1.181 288 Y HN 0.734 nan 8.280 nan 0.000 0.526 289 T N 1.772 115.802 114.554 -0.873 0.000 3.051 289 T HA 0.544 4.894 4.350 -0.000 0.000 0.255 289 T C 0.778 175.054 174.700 -0.707 0.000 1.085 289 T CA 0.330 62.012 62.100 -0.697 0.000 1.109 289 T CB 0.035 68.378 68.868 -0.875 0.000 0.921 289 T HN 0.970 nan 8.240 nan 0.000 0.488 290 G N 0.169 108.262 108.800 -1.179 0.000 2.356 290 G HA2 0.389 4.349 3.960 -0.000 0.000 0.300 290 G HA3 0.389 4.349 3.960 -0.000 0.000 0.300 290 G C -2.382 172.253 174.900 -0.443 0.000 1.331 290 G CA -1.051 43.667 45.100 -0.637 0.000 0.905 290 G HN 0.323 nan 8.290 nan 0.000 0.587 291 L N 0.691 121.942 121.223 0.046 0.000 2.362 291 L HA 0.703 5.043 4.340 -0.000 0.000 0.275 291 L C 1.116 178.006 176.870 0.033 0.000 0.998 291 L CA -0.464 54.412 54.840 0.061 0.000 0.820 291 L CB 1.737 43.874 42.059 0.131 0.000 1.270 291 L HN 1.019 nan 8.230 nan 0.000 0.415 292 G N 1.254 110.043 108.800 -0.019 0.000 2.525 292 G HA2 0.167 4.127 3.960 -0.000 0.000 0.287 292 G HA3 0.167 4.127 3.960 -0.000 0.000 0.287 292 G C -0.468 174.314 174.900 -0.197 0.000 1.350 292 G CA -0.360 44.679 45.100 -0.103 0.000 1.039 292 G HN 0.626 nan 8.290 nan 0.000 0.513 293 D N 1.092 121.423 120.400 -0.114 0.000 3.139 293 D HA 0.272 4.912 4.640 -0.000 0.000 0.268 293 D C 0.314 176.588 176.300 -0.044 0.000 1.322 293 D CA 0.301 54.268 54.000 -0.055 0.000 0.940 293 D CB 0.316 41.106 40.800 -0.016 0.000 1.050 293 D HN 0.059 nan 8.370 nan 0.000 0.503 294 M N -0.117 119.438 119.600 -0.076 0.000 2.619 294 M HA 0.311 4.791 4.480 -0.000 0.000 0.297 294 M C -0.522 175.747 176.300 -0.053 0.000 1.229 294 M CA -0.768 54.504 55.300 -0.047 0.000 0.860 294 M CB 2.243 34.806 32.600 -0.062 0.000 1.741 294 M HN -0.250 nan 8.290 nan 0.000 0.462 295 D N 1.623 122.006 120.400 -0.028 0.000 2.255 295 D HA 0.512 5.152 4.640 -0.000 0.000 0.249 295 D C -0.165 176.111 176.300 -0.040 0.000 1.078 295 D CA 0.126 54.111 54.000 -0.026 0.000 0.896 295 D CB 1.423 42.217 40.800 -0.011 0.000 1.194 295 D HN 0.671 nan 8.370 nan 0.000 0.429 296 A N 2.744 125.537 122.820 -0.046 0.000 2.440 296 A HA 0.305 4.624 4.320 -0.000 0.000 0.251 296 A C 0.348 177.878 177.584 -0.090 0.000 1.089 296 A CA -0.261 51.738 52.037 -0.064 0.000 0.779 296 A CB -0.001 18.962 19.000 -0.060 0.000 1.022 296 A HN 0.582 nan 8.150 nan 0.000 0.492 297 I N 2.089 122.602 120.570 -0.094 0.000 2.312 297 I HA 0.377 4.546 4.170 -0.000 0.000 0.291 297 I C 0.689 176.690 176.117 -0.194 0.000 1.031 297 I CA 0.105 61.328 61.300 -0.129 0.000 1.293 297 I CB 1.317 39.266 38.000 -0.086 0.000 1.403 297 I HN 0.658 nan 8.210 nan 0.000 0.484 298 A N 8.444 131.054 122.820 -0.349 0.000 2.256 298 A HA 0.697 5.017 4.320 -0.000 0.000 0.317 298 A C -0.390 176.962 177.584 -0.386 0.000 1.318 298 A CA -0.426 51.339 52.037 -0.454 0.000 0.894 298 A CB 0.118 18.631 19.000 -0.812 0.000 1.165 298 A HN 0.705 nan 8.150 nan 0.000 0.525 299 I N 3.424 123.880 120.570 -0.190 0.000 2.328 299 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 299 I C -0.386 175.716 176.117 -0.024 0.000 1.012 299 I CA -0.136 61.118 61.300 -0.077 0.000 1.195 299 I CB 1.317 39.301 38.000 -0.027 0.000 1.350 299 I HN 0.519 nan 8.210 nan 0.000 0.464 300 L N 7.928 129.172 121.223 0.035 0.000 2.283 300 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 300 L C -0.715 176.197 176.870 0.070 0.000 1.033 300 L CA -0.600 54.296 54.840 0.093 0.000 0.848 300 L CB 1.126 43.298 42.059 0.189 0.000 1.226 300 L HN 0.325 nan 8.230 nan 0.000 0.429 301 V N 3.120 123.040 119.914 0.010 0.000 2.383 301 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 301 V C 0.527 176.578 176.094 -0.072 0.000 1.036 301 V CA -0.308 61.921 62.300 -0.119 0.000 0.889 301 V CB 1.444 32.927 31.823 -0.566 0.000 0.985 301 V HN 0.738 nan 8.190 nan 0.000 0.459 302 T N 3.174 117.707 114.554 -0.034 0.000 2.893 302 T HA 0.327 4.677 4.350 -0.000 0.000 0.324 302 T C -0.095 174.570 174.700 -0.059 0.000 1.082 302 T CA -0.297 61.797 62.100 -0.011 0.000 0.983 302 T CB 0.412 69.298 68.868 0.031 0.000 1.005 302 T HN 0.652 nan 8.240 nan 0.000 0.475 303 T N 9.255 123.764 114.554 -0.075 0.000 2.728 303 T HA 0.451 4.801 4.350 -0.000 0.000 0.296 303 T C -2.265 172.403 174.700 -0.053 0.000 0.940 303 T CA -0.972 61.066 62.100 -0.102 0.000 1.013 303 T CB 1.264 70.076 68.868 -0.094 0.000 0.912 303 T HN 0.568 nan 8.240 nan 0.000 0.484 304 P HA 0.155 nan 4.420 nan 0.000 0.274 304 P C -0.143 177.132 177.300 -0.042 0.000 1.256 304 P CA -0.468 62.606 63.100 -0.045 0.000 0.795 304 P CB 0.408 32.078 31.700 -0.051 0.000 1.038 305 T N 0.537 115.070 114.554 -0.034 0.000 2.902 305 T HA 0.304 4.654 4.350 -0.000 0.000 0.301 305 T C 1.363 176.042 174.700 -0.035 0.000 1.012 305 T CA 1.880 63.962 62.100 -0.029 0.000 1.151 305 T CB -0.762 68.091 68.868 -0.025 0.000 0.946 305 T HN 0.810 nan 8.240 nan 0.000 0.542 306 G N 2.122 110.904 108.800 -0.029 0.000 2.179 306 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.260 306 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.260 306 G C 0.188 175.066 174.900 -0.036 0.000 0.977 306 G CA -0.047 45.036 45.100 -0.029 0.000 0.641 306 G HN 1.147 nan 8.290 nan 0.000 0.533 307 A N -0.126 122.667 122.820 -0.046 0.000 2.301 307 A HA 0.741 5.061 4.320 -0.000 0.000 0.312 307 A C 0.204 177.767 177.584 -0.035 0.000 1.182 307 A CA -0.152 51.850 52.037 -0.058 0.000 0.826 307 A CB 1.619 20.562 19.000 -0.095 0.000 1.134 307 A HN 1.047 nan 8.150 nan 0.000 0.501 308 V N 4.314 124.225 119.914 -0.004 0.000 2.304 308 V HA 0.188 4.308 4.120 -0.000 0.000 0.262 308 V C -0.504 175.612 176.094 0.037 0.000 1.061 308 V CA -0.451 61.866 62.300 0.028 0.000 0.872 308 V CB 0.068 31.924 31.823 0.055 0.000 1.077 308 V HN 0.781 nan 8.190 nan 0.000 0.480 309 N N 2.880 121.567 118.700 -0.022 0.000 2.518 309 N HA 0.465 5.205 4.740 -0.000 0.000 0.254 309 N C -0.319 175.324 175.510 0.222 0.000 0.979 309 N CA -0.079 52.883 53.050 -0.147 0.000 0.930 309 N CB 1.958 39.998 38.487 -0.746 0.000 1.152 309 N HN 0.617 nan 8.380 nan 0.000 0.505 310 T N 0.249 115.034 114.554 0.384 0.000 2.907 310 T HA 0.925 5.275 4.350 -0.000 0.000 0.292 310 T C -1.191 173.811 174.700 0.503 0.000 1.043 310 T CA -0.470 61.843 62.100 0.354 0.000 1.003 310 T CB 1.319 70.288 68.868 0.169 0.000 1.084 310 T HN 0.474 nan 8.240 nan 0.000 0.483 311 A N 2.166 125.210 122.820 0.373 0.000 2.557 311 A HA 0.776 5.096 4.320 -0.000 0.000 0.292 311 A C -1.709 175.988 177.584 0.189 0.000 1.139 311 A CA -0.606 51.623 52.037 0.319 0.000 0.665 311 A CB 1.211 20.478 19.000 0.445 0.000 1.285 311 A HN 0.839 nan 8.150 nan 0.000 0.433 312 V N 1.329 121.362 119.914 0.200 0.000 2.444 312 V HA 0.439 4.559 4.120 -0.000 0.000 0.294 312 V C -0.499 175.729 176.094 0.223 0.000 1.022 312 V CA -0.458 61.938 62.300 0.160 0.000 0.850 312 V CB 1.453 33.353 31.823 0.129 0.000 0.992 312 V HN 0.754 nan 8.190 nan 0.000 0.426 313 L N 5.695 126.998 121.223 0.133 0.000 2.292 313 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 313 L C -0.446 176.448 176.870 0.040 0.000 1.065 313 L CA -0.336 54.572 54.840 0.113 0.000 0.806 313 L CB 1.258 43.352 42.059 0.059 0.000 1.175 313 L HN 0.649 nan 8.230 nan 0.000 0.431 314 K N 4.804 125.206 120.400 0.005 0.000 2.426 314 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 314 K C -1.445 174.828 176.600 -0.545 0.000 0.936 314 K CA -0.687 55.404 56.287 -0.328 0.000 0.801 314 K CB 2.755 34.992 32.500 -0.439 0.000 1.139 314 K HN 0.329 nan 8.250 nan 0.000 0.424 315 V N 2.774 122.398 119.914 -0.483 0.000 2.604 315 V HA 0.486 4.606 4.120 -0.000 0.000 0.305 315 V C -0.807 175.205 176.094 -0.136 0.000 1.043 315 V CA -0.854 61.345 62.300 -0.167 0.000 0.888 315 V CB 1.575 33.438 31.823 0.066 0.000 0.995 315 V HN 0.690 nan 8.190 nan 0.000 0.429 316 W N 2.355 123.859 121.300 0.340 0.000 2.819 316 W HA 0.830 5.490 4.660 -0.000 0.000 0.337 316 W C -0.288 176.379 176.519 0.247 0.000 1.077 316 W CA -0.798 56.693 57.345 0.244 0.000 1.226 316 W CB 2.414 31.994 29.460 0.199 0.000 1.419 316 W HN 0.671 nan 8.180 nan 0.000 0.502 317 A N 2.198 125.226 122.820 0.347 0.000 2.500 317 A HA 0.563 4.883 4.320 -0.000 0.000 0.288 317 A C -1.398 176.239 177.584 0.088 0.000 1.045 317 A CA -0.458 51.758 52.037 0.298 0.000 0.830 317 A CB 0.170 19.456 19.000 0.476 0.000 1.337 317 A HN 0.502 nan 8.150 nan 0.000 0.400 318 C N 2.700 122.026 119.300 0.042 0.000 2.255 318 C HA 0.656 5.116 4.460 -0.000 0.000 0.326 318 C C 0.369 175.226 174.990 -0.222 0.000 1.258 318 C CA -0.506 58.456 59.018 -0.094 0.000 1.676 318 C CB -0.060 27.658 27.740 -0.037 0.000 2.314 318 C HN 0.612 nan 8.230 nan 0.000 0.509 319 V N 3.634 123.313 119.914 -0.392 0.000 2.555 319 V HA 0.400 4.520 4.120 -0.000 0.000 0.302 319 V C -0.094 175.673 176.094 -0.545 0.000 1.038 319 V CA -0.535 61.387 62.300 -0.629 0.000 0.887 319 V CB 1.718 32.974 31.823 -0.944 0.000 0.991 319 V HN 0.774 nan 8.190 nan 0.000 0.434 320 E N 2.984 122.956 120.200 -0.381 0.000 2.146 320 E HA 0.439 4.789 4.350 -0.000 0.000 0.282 320 E C -1.675 174.770 176.600 -0.258 0.000 0.989 320 E CA -0.327 55.962 56.400 -0.184 0.000 0.799 320 E CB 1.299 31.008 29.700 0.014 0.000 1.088 320 E HN 0.599 nan 8.360 nan 0.000 0.397 321 Y N 1.142 121.416 120.300 -0.044 0.000 2.409 321 Y HA 0.321 4.871 4.550 -0.000 0.000 0.339 321 Y C 0.475 176.294 175.900 -0.135 0.000 1.033 321 Y CA -0.889 57.154 58.100 -0.095 0.000 1.094 321 Y CB 1.321 39.752 38.460 -0.048 0.000 1.210 321 Y HN 0.220 nan 8.280 nan 0.000 0.456 322 R N 4.693 125.152 120.500 -0.069 0.000 2.220 322 R HA 0.242 4.582 4.340 -0.000 0.000 0.340 322 R C -2.578 173.760 176.300 0.063 0.000 1.076 322 R CA -1.718 54.358 56.100 -0.040 0.000 0.920 322 R CB 0.407 30.611 30.300 -0.160 0.000 1.062 322 R HN 0.382 nan 8.270 nan 0.000 0.469 323 P HA -0.050 nan 4.420 nan 0.000 0.271 323 P C -0.860 176.597 177.300 0.261 0.000 1.216 323 P CA -0.224 62.978 63.100 0.172 0.000 0.776 323 P CB 0.750 32.553 31.700 0.172 0.000 0.881 324 N N 3.606 122.399 118.700 0.156 0.000 2.455 324 N HA 0.154 4.894 4.740 -0.000 0.000 0.280 324 N C -1.721 173.733 175.510 -0.094 0.000 1.055 324 N CA -2.116 50.962 53.050 0.046 0.000 0.961 324 N CB 0.931 39.415 38.487 -0.005 0.000 1.121 324 N HN 0.134 nan 8.380 nan 0.000 0.476 325 P HA -0.112 nan 4.420 nan 0.000 0.222 325 P C 0.861 177.876 177.300 -0.475 0.000 1.142 325 P CA 0.926 63.476 63.100 -0.916 0.000 0.788 325 P CB 0.174 31.510 31.700 -0.606 0.000 0.767 326 N N -0.434 118.123 118.700 -0.240 0.000 2.467 326 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 326 N C 0.306 175.761 175.510 -0.091 0.000 1.106 326 N CA 0.128 53.094 53.050 -0.140 0.000 0.892 326 N CB 0.201 38.632 38.487 -0.092 0.000 0.969 326 N HN 0.139 nan 8.380 nan 0.000 0.454 327 S N -1.293 114.366 115.700 -0.069 0.000 2.707 327 S HA 0.241 4.711 4.470 -0.000 0.000 0.276 327 S C 1.115 175.719 174.600 0.007 0.000 1.179 327 S CA -0.459 57.727 58.200 -0.022 0.000 0.992 327 S CB 1.382 64.579 63.200 -0.004 0.000 1.030 327 S HN 0.004 nan 8.310 nan 0.000 0.554 328 T N 1.287 115.850 114.554 0.016 0.000 2.851 328 T HA 0.043 4.393 4.350 -0.000 0.000 0.262 328 T C 1.498 176.239 174.700 0.069 0.000 1.043 328 T CA 1.106 63.225 62.100 0.031 0.000 1.140 328 T CB -0.484 68.412 68.868 0.047 0.000 0.872 328 T HN 0.645 nan 8.240 nan 0.000 0.446 329 L N -0.201 121.103 121.223 0.136 0.000 2.610 329 L HA 0.183 4.523 4.340 -0.000 0.000 0.232 329 L C 1.962 178.936 176.870 0.174 0.000 1.149 329 L CA 1.064 56.070 54.840 0.278 0.000 0.872 329 L CB -1.529 40.682 42.059 0.253 0.000 0.992 329 L HN 0.203 nan 8.230 nan 0.000 0.447 330 Y N 2.060 122.343 120.300 -0.029 0.000 2.274 330 Y HA -0.235 4.315 4.550 -0.000 0.000 0.290 330 Y C 2.710 178.553 175.900 -0.096 0.000 1.145 330 Y CA 2.010 60.084 58.100 -0.043 0.000 1.203 330 Y CB 0.019 38.448 38.460 -0.052 0.000 0.984 330 Y HN 0.410 nan 8.280 nan 0.000 0.533 331 E N -0.468 119.660 120.200 -0.119 0.000 2.204 331 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 331 E C 1.035 177.382 176.600 -0.422 0.000 0.990 331 E CA 1.177 57.374 56.400 -0.338 0.000 0.821 331 E CB -0.321 29.056 29.700 -0.538 0.000 0.750 331 E HN 0.551 nan 8.360 nan 0.000 0.477 332 F N 0.570 120.483 119.950 -0.062 0.000 2.765 332 F HA 0.302 4.829 4.527 -0.000 0.000 0.302 332 F C 0.935 176.676 175.800 -0.098 0.000 1.111 332 F CA 0.050 58.008 58.000 -0.068 0.000 1.359 332 F CB -0.084 38.886 39.000 -0.050 0.000 1.097 332 F HN -0.080 nan 8.300 nan 0.000 0.577 333 A N 2.012 124.804 122.820 -0.047 0.000 2.425 333 A HA 0.604 4.924 4.320 -0.000 0.000 0.249 333 A C 0.498 178.022 177.584 -0.100 0.000 1.084 333 A CA -0.384 51.592 52.037 -0.103 0.000 0.781 333 A CB 0.224 19.060 19.000 -0.274 0.000 1.019 333 A HN 0.451 nan 8.150 nan 0.000 0.490 334 R N 1.807 122.277 120.500 -0.051 0.000 2.808 334 R HA 0.539 4.879 4.340 -0.000 0.000 0.272 334 R C -1.191 175.092 176.300 -0.028 0.000 0.995 334 R CA -0.870 55.204 56.100 -0.044 0.000 0.917 334 R CB 1.278 31.564 30.300 -0.022 0.000 1.217 334 R HN 0.686 nan 8.270 nan 0.000 0.471 335 E N 1.172 121.347 120.200 -0.042 0.000 2.384 335 E HA 0.027 4.377 4.350 -0.000 0.000 0.266 335 E C -0.306 176.281 176.600 -0.021 0.000 1.012 335 E CA -0.165 56.209 56.400 -0.044 0.000 0.901 335 E CB 1.071 30.724 29.700 -0.080 0.000 0.967 335 E HN 0.461 nan 8.360 nan 0.000 0.435 336 S N 3.912 119.626 115.700 0.022 0.000 2.558 336 S HA 0.059 4.529 4.470 -0.000 0.000 0.288 336 S C -1.939 172.636 174.600 -0.041 0.000 1.318 336 S CA -1.347 56.880 58.200 0.045 0.000 1.056 336 S CB 0.308 63.642 63.200 0.224 0.000 0.853 336 S HN 0.286 nan 8.310 nan 0.000 0.505 337 P HA 0.131 nan 4.420 nan 0.000 0.269 337 P C -0.677 176.565 177.300 -0.096 0.000 1.217 337 P CA -0.270 62.779 63.100 -0.085 0.000 0.783 337 P CB 0.234 31.873 31.700 -0.102 0.000 0.898 338 A N 2.287 125.057 122.820 -0.083 0.000 2.445 338 A HA 0.056 4.376 4.320 -0.000 0.000 0.242 338 A C 0.664 178.199 177.584 -0.082 0.000 1.075 338 A CA -0.196 51.794 52.037 -0.078 0.000 0.777 338 A CB -0.814 18.149 19.000 -0.061 0.000 1.013 338 A HN 0.645 nan 8.150 nan 0.000 0.493 339 N N 0.829 119.485 118.700 -0.074 0.000 2.365 339 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 339 N C -0.954 174.531 175.510 -0.041 0.000 1.288 339 N CA 0.591 53.600 53.050 -0.069 0.000 0.869 339 N CB 0.369 38.828 38.487 -0.047 0.000 1.071 339 N HN 0.536 nan 8.380 nan 0.000 0.480 340 D N 2.602 122.978 120.400 -0.039 0.000 2.432 340 D HA 0.145 4.785 4.640 -0.000 0.000 0.265 340 D C 0.420 176.756 176.300 0.060 0.000 1.160 340 D CA -0.430 53.581 54.000 0.020 0.000 0.911 340 D CB 0.647 41.464 40.800 0.028 0.000 1.052 340 D HN 0.539 nan 8.370 nan 0.000 0.508 341 E N 1.748 121.991 120.200 0.072 0.000 2.209 341 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 341 E C 1.062 177.745 176.600 0.139 0.000 0.993 341 E CA 1.042 57.495 56.400 0.089 0.000 0.819 341 E CB -0.127 29.619 29.700 0.077 0.000 0.745 341 E HN 0.642 nan 8.360 nan 0.000 0.477 342 Y N -0.533 119.796 120.300 0.048 0.000 2.286 342 Y HA 0.016 4.566 4.550 -0.000 0.000 0.293 342 Y C 2.002 177.963 175.900 0.102 0.000 1.124 342 Y CA 1.282 59.421 58.100 0.065 0.000 1.178 342 Y CB -0.314 38.174 38.460 0.048 0.000 1.010 342 Y HN 0.099 nan 8.280 nan 0.000 0.536 343 A N 0.296 123.273 122.820 0.261 0.000 1.902 343 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 343 A C 2.166 179.903 177.584 0.255 0.000 1.181 343 A CA 1.765 53.952 52.037 0.249 0.000 0.623 343 A CB -1.101 18.039 19.000 0.234 0.000 0.818 343 A HN 0.524 nan 8.150 nan 0.000 0.443 344 L N -0.850 120.489 121.223 0.193 0.000 2.141 344 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 344 L C 3.002 180.021 176.870 0.248 0.000 1.094 344 L CA 0.881 55.864 54.840 0.239 0.000 0.763 344 L CB -0.488 41.649 42.059 0.130 0.000 0.908 344 L HN 0.451 nan 8.230 nan 0.000 0.437 345 A N 0.008 122.889 122.820 0.102 0.000 1.929 345 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 345 A C 2.521 180.096 177.584 -0.015 0.000 1.176 345 A CA 1.438 53.483 52.037 0.012 0.000 0.628 345 A CB -0.510 18.424 19.000 -0.109 0.000 0.816 345 A HN 0.362 nan 8.150 nan 0.000 0.444 346 A N -1.597 121.190 122.820 -0.055 0.000 1.929 346 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 346 A C 2.063 179.731 177.584 0.139 0.000 1.176 346 A CA 1.465 53.481 52.037 -0.034 0.000 0.628 346 A CB -0.775 18.199 19.000 -0.044 0.000 0.816 346 A HN 0.668 nan 8.150 nan 0.000 0.444 347 Y N 0.892 121.290 120.300 0.164 0.000 2.151 347 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 347 Y C 2.397 178.459 175.900 0.270 0.000 1.166 347 Y CA 2.221 60.512 58.100 0.318 0.000 1.163 347 Y CB -0.075 38.611 38.460 0.376 0.000 0.974 347 Y HN 0.186 nan 8.280 nan 0.000 0.511 348 R N 0.557 121.177 120.500 0.201 0.000 2.115 348 R HA -0.092 4.248 4.340 -0.000 0.000 0.226 348 R C 2.272 178.558 176.300 -0.024 0.000 1.100 348 R CA 1.403 57.536 56.100 0.056 0.000 0.980 348 R CB -0.620 29.745 30.300 0.108 0.000 0.875 348 R HN 0.408 nan 8.270 nan 0.000 0.445 349 K N 0.987 121.368 120.400 -0.031 0.000 1.991 349 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 349 K C 2.150 178.665 176.600 -0.142 0.000 1.045 349 K CA 0.891 57.134 56.287 -0.073 0.000 0.937 349 K CB -0.084 32.373 32.500 -0.072 0.000 0.720 349 K HN -0.014 nan 8.250 nan 0.000 0.438 350 I N 1.519 121.962 120.570 -0.211 0.000 2.248 350 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 350 I C 2.412 178.223 176.117 -0.508 0.000 1.107 350 I CA 1.311 62.355 61.300 -0.427 0.000 1.373 350 I CB -0.362 37.221 38.000 -0.695 0.000 1.055 350 I HN 0.286 nan 8.210 nan 0.000 0.418 351 A N 0.165 122.774 122.820 -0.352 0.000 2.066 351 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 351 A C 2.447 179.957 177.584 -0.124 0.000 1.157 351 A CA 1.083 53.011 52.037 -0.182 0.000 0.670 351 A CB -0.425 18.508 19.000 -0.112 0.000 0.804 351 A HN 0.305 nan 8.150 nan 0.000 0.453 352 R N -0.450 119.979 120.500 -0.118 0.000 2.080 352 R HA -0.053 4.287 4.340 -0.000 0.000 0.222 352 R C 0.675 176.930 176.300 -0.074 0.000 1.107 352 R CA 1.302 57.357 56.100 -0.076 0.000 0.980 352 R CB -0.050 30.215 30.300 -0.059 0.000 0.879 352 R HN 0.443 nan 8.270 nan 0.000 0.439 353 D N 0.206 120.547 120.400 -0.098 0.000 2.348 353 D HA 0.016 4.656 4.640 -0.000 0.000 0.211 353 D C 0.775 177.023 176.300 -0.086 0.000 0.998 353 D CA 0.232 54.182 54.000 -0.082 0.000 0.873 353 D CB 0.378 41.127 40.800 -0.085 0.000 0.925 353 D HN 0.206 nan 8.370 nan 0.000 0.524 354 I N 1.874 122.374 120.570 -0.118 0.000 2.754 354 I HA 0.030 4.200 4.170 -0.000 0.000 0.285 354 I C -1.875 174.211 176.117 -0.051 0.000 1.166 354 I CA -1.438 59.799 61.300 -0.105 0.000 1.417 354 I CB 0.894 38.805 38.000 -0.148 0.000 1.382 354 I HN -0.258 nan 8.210 nan 0.000 0.588 355 P HA 0.115 nan 4.420 nan 0.000 0.276 355 P C 0.921 178.215 177.300 -0.010 0.000 1.244 355 P CA -0.490 62.606 63.100 -0.007 0.000 0.801 355 P CB 0.739 32.442 31.700 0.005 0.000 1.006 356 I N 0.065 120.645 120.570 0.016 0.000 2.208 356 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 356 I C 0.761 176.860 176.117 -0.030 0.000 1.097 356 I CA 1.982 63.293 61.300 0.018 0.000 1.363 356 I CB -0.704 37.339 38.000 0.072 0.000 1.051 356 I HN 0.398 nan 8.210 nan 0.000 0.413 357 A N -0.976 121.806 122.820 -0.063 0.000 2.608 357 A HA 0.629 4.949 4.320 -0.000 0.000 0.292 357 A C -1.038 176.362 177.584 -0.307 0.000 1.066 357 A CA -0.491 51.413 52.037 -0.222 0.000 0.676 357 A CB 1.452 20.273 19.000 -0.298 0.000 1.277 357 A HN -0.123 nan 8.150 nan 0.000 0.413 358 V N -0.225 119.486 119.914 -0.337 0.000 3.141 358 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 358 V C 0.750 176.647 176.094 -0.329 0.000 1.157 358 V CA -0.385 61.771 62.300 -0.241 0.000 1.041 358 V CB 1.693 33.508 31.823 -0.013 0.000 1.071 358 V HN 1.754 nan 8.190 nan 0.000 0.441 359 A N -0.294 122.424 122.820 -0.170 0.000 2.313 359 A HA 0.343 4.662 4.320 -0.000 0.000 0.261 359 A C 1.424 178.961 177.584 -0.078 0.000 1.090 359 A CA 0.302 52.273 52.037 -0.110 0.000 0.807 359 A CB 0.139 19.144 19.000 0.007 0.000 1.055 359 A HN 0.996 nan 8.150 nan 0.000 0.492 360 C N 0.381 119.616 119.300 -0.107 0.000 2.349 360 C HA -0.237 4.223 4.460 -0.000 0.000 0.274 360 C C 2.776 177.755 174.990 -0.019 0.000 1.178 360 C CA 1.996 60.952 59.018 -0.103 0.000 1.769 360 C CB -1.284 26.392 27.740 -0.108 0.000 2.047 360 C HN 0.995 nan 8.230 nan 0.000 0.448 361 K N 0.222 120.614 120.400 -0.013 0.000 2.286 361 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 361 K C 0.545 177.127 176.600 -0.031 0.000 1.045 361 K CA 1.831 58.112 56.287 -0.010 0.000 0.935 361 K CB -0.360 32.135 32.500 -0.009 0.000 0.737 361 K HN 0.587 nan 8.250 nan 0.000 0.460 362 D N 1.547 121.927 120.400 -0.035 0.000 2.491 362 D HA 0.026 4.666 4.640 -0.000 0.000 0.228 362 D C -0.263 175.992 176.300 -0.076 0.000 1.183 362 D CA -0.146 53.831 54.000 -0.039 0.000 0.827 362 D CB -0.020 40.775 40.800 -0.009 0.000 0.989 362 D HN 0.366 nan 8.370 nan 0.000 0.494 502 V N 0.803 120.721 119.914 0.006 0.000 2.221 502 V HA -0.041 4.079 4.120 -0.000 0.000 0.244 502 V C -1.349 174.749 176.094 0.006 0.000 1.043 502 V CA 2.172 64.475 62.300 0.006 0.000 0.996 502 V CB -1.489 30.337 31.823 0.005 0.000 0.636 502 V HN 0.786 nan 8.190 nan 0.000 0.454 503 P HA 0.333 nan 4.420 nan 0.000 0.296 503 P C -2.480 174.824 177.300 0.008 0.000 1.306 503 P CA -1.863 61.241 63.100 0.007 0.000 0.818 503 P CB 0.805 32.509 31.700 0.006 0.000 0.969 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.107 63.100 0.011 0.000 0.800 504 P CB 0.000 31.707 31.700 0.012 0.000 0.726