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 1yy3_1_B DATA FIRST_RESID 4 DATA SEQUENCE DLFDFELPER LIAQVPLEQR DASRLMVLDK HTGELTDSSF KHIISFFNEG DATA SEQUENCE DCLVLNNTRV LPARLFGTKE DTGAKVELLL LKQETGDKWE TLAKPAKRVK DATA SEQUENCE KGTVVTFGDG RLKAICTEEL EHGGRKMEFQ YDGIFYEVLE SLGEMPLPPY DATA SEQUENCE IKEQLDDKEX XXXXXXXXXX XAAAPTAGLH FTEEILQQLK DKGVQIEFIT DATA SEQUENCE LHVGLGTFRX XXXXXXXXXX MHAEFYQMSE ETAAALNKVR ENGGRIISVG DATA SEQUENCE TTSTRTLETI AGEHDGQFKA SSGWTSIFIY PGYEFKAIDG MITNFHLPKS DATA SEQUENCE SLIMLVSALA GRENILRAYN HAVEEEYRFF SFGDAMLI 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.283 176.300 -0.028 0.000 2.045 4 D CA 0.000 54.021 54.000 0.035 0.000 0.868 4 D CB 0.000 40.852 40.800 0.087 0.000 0.688 5 L N 0.635 121.783 121.223 -0.125 0.000 2.554 5 L HA 0.370 4.710 4.340 -0.000 0.000 0.225 5 L C 0.361 176.866 176.870 -0.607 0.000 1.104 5 L CA 0.215 54.820 54.840 -0.392 0.000 0.866 5 L CB 0.115 41.827 42.059 -0.579 0.000 1.047 5 L HN 0.287 nan 8.230 nan 0.000 0.468 6 F N -0.229 119.756 119.950 0.059 0.000 2.831 6 F HA 0.338 4.865 4.527 -0.000 0.000 0.355 6 F C -0.052 175.830 175.800 0.137 0.000 1.341 6 F CA -1.072 56.959 58.000 0.052 0.000 1.201 6 F CB 0.154 39.170 39.000 0.027 0.000 1.058 6 F HN -0.128 nan 8.300 nan 0.000 0.514 7 D N 0.608 121.156 120.400 0.247 0.000 2.527 7 D HA 0.713 5.353 4.640 -0.000 0.000 0.233 7 D C -0.704 175.824 176.300 0.381 0.000 1.063 7 D CA -0.323 53.831 54.000 0.257 0.000 0.880 7 D CB 2.211 43.077 40.800 0.110 0.000 1.457 7 D HN -0.055 nan 8.370 nan 0.000 0.475 8 F N -0.850 119.113 119.950 0.020 0.000 3.194 8 F HA 0.470 4.996 4.527 -0.000 0.000 0.327 8 F C -1.413 174.384 175.800 -0.005 0.000 1.141 8 F CA -1.076 56.937 58.000 0.020 0.000 0.862 8 F CB 0.524 39.559 39.000 0.059 0.000 1.447 8 F HN 0.028 nan 8.300 nan 0.000 0.479 9 E N 1.826 122.009 120.200 -0.029 0.000 2.180 9 E HA 0.421 4.771 4.350 -0.000 0.000 0.283 9 E C -1.304 175.098 176.600 -0.331 0.000 1.061 9 E CA -0.234 56.064 56.400 -0.171 0.000 0.861 9 E CB 1.526 31.206 29.700 -0.034 0.000 1.056 9 E HN 0.619 nan 8.360 nan 0.000 0.407 10 L N 6.476 127.411 121.223 -0.480 0.000 2.454 10 L HA 0.389 4.729 4.340 -0.000 0.000 0.258 10 L C -2.643 174.024 176.870 -0.338 0.000 1.025 10 L CA -2.095 52.434 54.840 -0.520 0.000 0.901 10 L CB 1.374 43.005 42.059 -0.713 0.000 1.210 10 L HN 0.128 nan 8.230 nan 0.000 0.457 11 P HA 0.126 nan 4.420 nan 0.000 0.260 11 P C 0.418 177.631 177.300 -0.143 0.000 1.207 11 P CA 0.157 63.160 63.100 -0.163 0.000 0.780 11 P CB 0.493 32.119 31.700 -0.124 0.000 0.789 12 E N 2.971 123.100 120.200 -0.119 0.000 2.301 12 E HA -0.313 4.037 4.350 -0.000 0.000 0.202 12 E C 1.762 178.331 176.600 -0.051 0.000 1.017 12 E CA 1.114 57.460 56.400 -0.090 0.000 0.831 12 E CB -0.130 29.529 29.700 -0.069 0.000 0.742 12 E HN 0.567 nan 8.360 nan 0.000 0.491 13 R N 0.959 121.432 120.500 -0.046 0.000 2.062 13 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 13 R C 2.204 178.504 176.300 -0.001 0.000 1.125 13 R CA 0.769 56.858 56.100 -0.017 0.000 0.966 13 R CB -0.679 29.610 30.300 -0.020 0.000 0.861 13 R HN 0.093 nan 8.270 nan 0.000 0.433 14 L N 1.547 122.754 121.223 -0.027 0.000 2.551 14 L HA 0.031 4.371 4.340 -0.000 0.000 0.230 14 L C 0.513 177.436 176.870 0.088 0.000 1.163 14 L CA 0.566 55.412 54.840 0.010 0.000 0.826 14 L CB -0.194 41.819 42.059 -0.077 0.000 0.943 14 L HN 0.270 nan 8.230 nan 0.000 0.452 15 I N 0.826 121.429 120.570 0.054 0.000 2.291 15 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 15 I C 0.871 177.078 176.117 0.150 0.000 1.064 15 I CA -0.516 60.855 61.300 0.119 0.000 1.269 15 I CB 0.902 38.910 38.000 0.014 0.000 1.418 15 I HN -0.043 nan 8.210 nan 0.000 0.485 16 A N 5.667 128.615 122.820 0.213 0.000 2.540 16 A HA -0.033 4.287 4.320 -0.000 0.000 0.264 16 A C 1.236 178.966 177.584 0.243 0.000 1.080 16 A CA -0.039 52.125 52.037 0.213 0.000 0.776 16 A CB 0.131 19.283 19.000 0.253 0.000 1.011 16 A HN 0.766 nan 8.150 nan 0.000 0.514 17 Q N 1.649 121.553 119.800 0.173 0.000 2.002 17 Q HA -0.020 4.320 4.340 -0.000 0.000 0.204 17 Q C 0.888 177.026 176.000 0.230 0.000 0.988 17 Q CA 2.046 57.950 55.803 0.169 0.000 0.843 17 Q CB -0.233 28.564 28.738 0.099 0.000 0.908 17 Q HN 0.663 nan 8.270 nan 0.000 0.420 18 V N -0.197 119.810 119.914 0.155 0.000 3.155 18 V HA 0.514 4.634 4.120 -0.000 0.000 0.313 18 V C -2.501 173.596 176.094 0.005 0.000 1.162 18 V CA -2.684 59.636 62.300 0.033 0.000 1.048 18 V CB 2.171 33.956 31.823 -0.063 0.000 1.092 18 V HN 0.166 nan 8.190 nan 0.000 0.447 19 P HA 0.265 nan 4.420 nan 0.000 0.284 19 P C -0.386 176.856 177.300 -0.097 0.000 1.258 19 P CA -0.301 62.723 63.100 -0.127 0.000 0.824 19 P CB 1.310 32.802 31.700 -0.346 0.000 1.038 20 L N 2.311 123.505 121.223 -0.049 0.000 2.968 20 L HA 0.069 4.408 4.340 -0.000 0.000 0.235 20 L C 1.591 178.414 176.870 -0.079 0.000 1.323 20 L CA -0.009 54.800 54.840 -0.053 0.000 1.159 20 L CB -0.745 41.294 42.059 -0.033 0.000 1.523 20 L HN 0.457 nan 8.230 nan 0.000 0.468 21 E N -1.474 118.665 120.200 -0.102 0.000 2.492 21 E HA -0.311 4.039 4.350 -0.000 0.000 0.204 21 E C 1.518 178.077 176.600 -0.067 0.000 1.073 21 E CA 0.603 56.943 56.400 -0.099 0.000 0.887 21 E CB -0.072 29.561 29.700 -0.111 0.000 0.813 21 E HN 0.693 nan 8.360 nan 0.000 0.562 22 Q N 1.282 121.049 119.800 -0.055 0.000 2.045 22 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 22 Q C 0.841 176.826 176.000 -0.026 0.000 0.991 22 Q CA 2.034 57.816 55.803 -0.035 0.000 0.851 22 Q CB 0.175 28.896 28.738 -0.028 0.000 0.911 22 Q HN 0.459 nan 8.270 nan 0.000 0.418 23 R N -2.544 117.937 120.500 -0.031 0.000 3.034 23 R HA 0.196 4.536 4.340 -0.000 0.000 0.264 23 R C -0.274 176.016 176.300 -0.017 0.000 1.030 23 R CA -0.165 55.926 56.100 -0.014 0.000 0.903 23 R CB -0.225 30.079 30.300 0.006 0.000 1.414 23 R HN -0.189 nan 8.270 nan 0.000 0.429 24 D N 0.927 121.349 120.400 0.037 0.000 2.393 24 D HA -0.090 4.550 4.640 -0.000 0.000 0.220 24 D C 1.526 177.872 176.300 0.077 0.000 0.974 24 D CA 1.555 55.622 54.000 0.111 0.000 0.931 24 D CB -0.140 40.753 40.800 0.155 0.000 0.889 24 D HN 0.590 nan 8.370 nan 0.000 0.512 25 A N 1.220 124.050 122.820 0.017 0.000 1.891 25 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 25 A C 1.250 178.845 177.584 0.019 0.000 1.394 25 A CA 1.976 54.015 52.037 0.004 0.000 0.730 25 A CB -1.341 17.650 19.000 -0.016 0.000 0.845 25 A HN 0.427 nan 8.150 nan 0.000 0.471 26 S N 0.832 116.522 115.700 -0.017 0.000 4.454 26 S HA -0.149 4.321 4.470 -0.000 0.000 0.400 26 S C 0.314 174.983 174.600 0.115 0.000 0.563 26 S CA 0.803 59.004 58.200 0.001 0.000 1.318 26 S CB -0.871 62.223 63.200 -0.177 0.000 1.958 26 S HN 0.624 nan 8.310 nan 0.000 0.349 27 R N 0.782 121.366 120.500 0.139 0.000 3.011 27 R HA 0.236 4.576 4.340 -0.000 0.000 0.283 27 R C 0.135 176.643 176.300 0.347 0.000 0.990 27 R CA -0.064 56.170 56.100 0.224 0.000 1.178 27 R CB -0.011 30.408 30.300 0.198 0.000 1.136 27 R HN 0.632 nan 8.270 nan 0.000 0.500 28 L N 0.844 122.279 121.223 0.353 0.000 2.563 28 L HA 0.255 4.595 4.340 -0.000 0.000 0.259 28 L C -1.024 175.925 176.870 0.132 0.000 1.034 28 L CA -0.160 54.819 54.840 0.233 0.000 0.899 28 L CB 1.492 43.659 42.059 0.180 0.000 1.159 28 L HN 0.476 nan 8.230 nan 0.000 0.456 29 M N 3.660 123.288 119.600 0.047 0.000 2.268 29 M HA 0.215 4.695 4.480 -0.000 0.000 0.349 29 M C -0.702 175.494 176.300 -0.174 0.000 1.485 29 M CA 0.323 55.555 55.300 -0.113 0.000 1.094 29 M CB 0.925 33.369 32.600 -0.260 0.000 1.843 29 M HN 0.374 nan 8.290 nan 0.000 0.460 30 V N 6.922 126.756 119.914 -0.134 0.000 2.347 30 V HA 0.332 4.452 4.120 -0.000 0.000 0.280 30 V C -0.445 175.568 176.094 -0.135 0.000 1.021 30 V CA -0.858 61.332 62.300 -0.184 0.000 0.847 30 V CB 1.634 33.342 31.823 -0.192 0.000 0.990 30 V HN 0.659 nan 8.190 nan 0.000 0.444 31 L N 4.895 126.024 121.223 -0.157 0.000 2.313 31 L HA 0.645 4.985 4.340 -0.000 0.000 0.283 31 L C -0.381 176.434 176.870 -0.093 0.000 1.013 31 L CA -0.152 54.616 54.840 -0.119 0.000 0.816 31 L CB 1.537 43.516 42.059 -0.133 0.000 1.236 31 L HN 0.588 nan 8.230 nan 0.000 0.419 32 D N 4.635 125.004 120.400 -0.052 0.000 2.344 32 D HA 0.099 4.739 4.640 -0.000 0.000 0.253 32 D C 0.978 177.266 176.300 -0.019 0.000 1.255 32 D CA 0.080 54.068 54.000 -0.020 0.000 0.894 32 D CB 0.931 41.737 40.800 0.010 0.000 1.067 32 D HN 0.577 nan 8.370 nan 0.000 0.492 33 K N 2.472 122.846 120.400 -0.042 0.000 2.023 33 K HA -0.358 3.962 4.320 -0.000 0.000 0.227 33 K C 0.915 177.445 176.600 -0.117 0.000 1.054 33 K CA 1.867 58.086 56.287 -0.112 0.000 0.977 33 K CB -0.063 32.341 32.500 -0.160 0.000 0.733 33 K HN 0.573 nan 8.250 nan 0.000 0.451 34 H N -0.643 118.402 119.070 -0.042 0.000 2.256 34 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 34 H C 2.437 177.753 175.328 -0.021 0.000 1.062 34 H CA 2.424 58.457 56.048 -0.026 0.000 1.283 34 H CB -0.940 28.809 29.762 -0.022 0.000 1.379 34 H HN 0.575 nan 8.280 nan 0.000 0.493 35 T N -2.523 112.107 114.554 0.127 0.000 2.759 35 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 35 T C 2.076 176.790 174.700 0.025 0.000 1.042 35 T CA 1.710 63.844 62.100 0.056 0.000 1.140 35 T CB -0.787 68.101 68.868 0.034 0.000 0.864 35 T HN 0.719 nan 8.240 nan 0.000 0.455 36 G N 1.014 109.819 108.800 0.009 0.000 2.176 36 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 36 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 36 G C -0.081 174.806 174.900 -0.021 0.000 0.979 36 G CA 0.394 45.487 45.100 -0.011 0.000 0.641 36 G HN 0.939 nan 8.290 nan 0.000 0.530 37 E N -0.249 119.942 120.200 -0.015 0.000 2.461 37 E HA 0.339 4.689 4.350 -0.000 0.000 0.263 37 E C 0.465 177.034 176.600 -0.053 0.000 1.143 37 E CA 0.281 56.666 56.400 -0.025 0.000 0.994 37 E CB 0.047 29.741 29.700 -0.010 0.000 0.973 37 E HN 0.441 nan 8.360 nan 0.000 0.457 38 L N 3.121 124.296 121.223 -0.081 0.000 2.613 38 L HA 0.147 4.487 4.340 -0.000 0.000 0.275 38 L C 0.320 177.102 176.870 -0.148 0.000 1.453 38 L CA -0.648 54.112 54.840 -0.132 0.000 0.725 38 L CB 0.592 42.536 42.059 -0.191 0.000 1.013 38 L HN 0.614 nan 8.230 nan 0.000 0.520 39 T N -3.496 111.026 114.554 -0.054 0.000 2.616 39 T HA 0.236 4.585 4.350 -0.000 0.000 0.327 39 T C 0.115 174.845 174.700 0.051 0.000 1.049 39 T CA 0.405 62.512 62.100 0.011 0.000 1.022 39 T CB 1.207 70.121 68.868 0.077 0.000 1.009 39 T HN 0.264 nan 8.240 nan 0.000 0.535 40 D N -1.094 119.389 120.400 0.138 0.000 2.723 40 D HA 0.803 5.443 4.640 -0.000 0.000 0.247 40 D C -0.198 176.225 176.300 0.205 0.000 1.134 40 D CA -0.265 53.872 54.000 0.229 0.000 1.099 40 D CB 1.385 42.368 40.800 0.306 0.000 1.287 40 D HN 0.817 nan 8.370 nan 0.000 0.634 41 S N -1.592 114.231 115.700 0.207 0.000 2.577 41 S HA 0.402 4.872 4.470 -0.000 0.000 0.287 41 S C -2.013 172.631 174.600 0.073 0.000 1.066 41 S CA -0.144 58.135 58.200 0.132 0.000 1.189 41 S CB -0.852 62.462 63.200 0.190 0.000 1.324 41 S HN 0.900 nan 8.310 nan 0.000 0.436 42 S N 0.232 115.898 115.700 -0.057 0.000 2.595 42 S HA 0.733 5.203 4.470 -0.000 0.000 0.281 42 S C -0.243 174.343 174.600 -0.023 0.000 1.117 42 S CA -0.503 57.667 58.200 -0.050 0.000 0.873 42 S CB 1.242 64.340 63.200 -0.170 0.000 1.108 42 S HN 0.992 nan 8.310 nan 0.000 0.477 43 F N 1.745 121.660 119.950 -0.059 0.000 2.802 43 F HA 0.251 4.778 4.527 -0.000 0.000 0.302 43 F C 1.696 177.473 175.800 -0.039 0.000 1.211 43 F CA 0.461 58.439 58.000 -0.036 0.000 1.431 43 F CB -0.293 38.701 39.000 -0.010 0.000 1.114 43 F HN 0.635 nan 8.300 nan 0.000 0.567 44 K N -1.210 119.138 120.400 -0.088 0.000 2.099 44 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 44 K C 1.482 178.124 176.600 0.070 0.000 1.047 44 K CA 1.027 57.309 56.287 -0.009 0.000 0.963 44 K CB -0.403 32.158 32.500 0.102 0.000 0.759 44 K HN 0.433 nan 8.250 nan 0.000 0.451 45 H N 0.971 120.035 119.070 -0.010 0.000 2.561 45 H HA -0.055 4.500 4.556 -0.000 0.000 0.278 45 H C 1.954 177.358 175.328 0.127 0.000 1.014 45 H CA -0.049 56.028 56.048 0.049 0.000 1.211 45 H CB -0.111 29.718 29.762 0.112 0.000 1.365 45 H HN 0.084 nan 8.280 nan 0.000 0.594 46 I N 1.925 122.537 120.570 0.069 0.000 2.253 46 I HA -0.401 3.768 4.170 -0.000 0.000 0.234 46 I C 2.264 178.583 176.117 0.337 0.000 0.978 46 I CA 1.652 62.943 61.300 -0.015 0.000 1.271 46 I CB -0.604 36.896 38.000 -0.833 0.000 0.978 46 I HN 0.371 nan 8.210 nan 0.000 0.394 47 I N 0.167 120.786 120.570 0.083 0.000 2.597 47 I HA -0.327 3.843 4.170 -0.000 0.000 0.262 47 I C 2.182 178.443 176.117 0.240 0.000 1.194 47 I CA 1.832 63.211 61.300 0.131 0.000 1.437 47 I CB -0.350 37.644 38.000 -0.011 0.000 1.096 47 I HN 0.612 nan 8.210 nan 0.000 0.451 48 S N -0.473 115.336 115.700 0.181 0.000 2.607 48 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 48 S C 1.080 175.566 174.600 -0.190 0.000 0.969 48 S CA 0.213 58.379 58.200 -0.057 0.000 0.927 48 S CB -0.624 62.433 63.200 -0.237 0.000 0.772 48 S HN 0.552 nan 8.310 nan 0.000 0.533 49 F N 0.091 120.115 119.950 0.124 0.000 2.682 49 F HA 0.508 5.035 4.527 -0.000 0.000 0.308 49 F C -0.180 175.478 175.800 -0.237 0.000 1.093 49 F CA -1.073 56.885 58.000 -0.070 0.000 1.244 49 F CB 0.321 39.215 39.000 -0.178 0.000 1.052 49 F HN 0.102 nan 8.300 nan 0.000 0.573 50 F N 0.974 121.005 119.950 0.135 0.000 2.436 50 F HA 0.364 4.891 4.527 -0.000 0.000 0.340 50 F C 0.406 176.225 175.800 0.032 0.000 1.113 50 F CA -1.267 56.778 58.000 0.076 0.000 1.022 50 F CB 0.472 39.512 39.000 0.067 0.000 1.128 50 F HN -0.147 nan 8.300 nan 0.000 0.466 51 N N 0.922 119.704 118.700 0.137 0.000 2.495 51 N HA 0.314 5.054 4.740 -0.000 0.000 0.294 51 N C -0.523 175.043 175.510 0.093 0.000 1.276 51 N CA -1.000 52.097 53.050 0.080 0.000 0.973 51 N CB 0.598 39.103 38.487 0.032 0.000 1.143 51 N HN 0.438 nan 8.380 nan 0.000 0.589 52 E N -0.421 119.812 120.200 0.055 0.000 2.376 52 E HA 0.267 4.617 4.350 -0.000 0.000 0.254 52 E C 0.710 177.337 176.600 0.046 0.000 1.213 52 E CA 0.181 56.609 56.400 0.047 0.000 0.945 52 E CB 0.087 29.803 29.700 0.028 0.000 1.057 52 E HN 0.776 nan 8.360 nan 0.000 0.479 53 G N 0.830 109.652 108.800 0.037 0.000 2.187 53 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.261 53 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.261 53 G C -0.351 174.575 174.900 0.043 0.000 1.000 53 G CA 0.602 45.722 45.100 0.032 0.000 0.718 53 G HN 0.361 nan 8.290 nan 0.000 0.519 54 D N -0.899 119.542 120.400 0.067 0.000 2.217 54 D HA 0.640 5.280 4.640 -0.000 0.000 0.248 54 D C -0.070 176.274 176.300 0.073 0.000 1.008 54 D CA -0.234 53.823 54.000 0.095 0.000 0.914 54 D CB 1.756 42.667 40.800 0.184 0.000 1.182 54 D HN 0.166 nan 8.370 nan 0.000 0.451 55 C N 2.093 121.425 119.300 0.052 0.000 2.563 55 C HA 0.618 5.078 4.460 -0.000 0.000 0.314 55 C C -1.017 173.958 174.990 -0.026 0.000 1.199 55 C CA -0.595 58.413 59.018 -0.017 0.000 1.564 55 C CB 0.317 28.021 27.740 -0.060 0.000 2.173 55 C HN 0.473 nan 8.230 nan 0.000 0.485 56 L N 5.404 126.557 121.223 -0.117 0.000 2.313 56 L HA 0.571 4.911 4.340 -0.000 0.000 0.283 56 L C -0.590 176.097 176.870 -0.305 0.000 1.013 56 L CA -0.559 54.179 54.840 -0.171 0.000 0.816 56 L CB 1.835 43.746 42.059 -0.246 0.000 1.236 56 L HN 0.427 nan 8.230 nan 0.000 0.419 57 V N 4.762 124.513 119.914 -0.272 0.000 2.383 57 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 57 V C -0.113 175.779 176.094 -0.337 0.000 1.036 57 V CA -0.542 61.564 62.300 -0.323 0.000 0.889 57 V CB 1.664 33.336 31.823 -0.252 0.000 0.985 57 V HN 0.392 nan 8.190 nan 0.000 0.459 58 L N 3.995 124.956 121.223 -0.438 0.000 2.296 58 L HA 0.410 4.750 4.340 -0.000 0.000 0.286 58 L C 1.114 177.948 176.870 -0.060 0.000 1.023 58 L CA 0.221 54.878 54.840 -0.304 0.000 0.812 58 L CB 1.021 42.843 42.059 -0.396 0.000 1.223 58 L HN 0.667 nan 8.230 nan 0.000 0.421 59 N N 2.421 121.090 118.700 -0.052 0.000 2.601 59 N HA -0.126 4.614 4.740 -0.000 0.000 0.201 59 N C 0.248 175.778 175.510 0.035 0.000 1.355 59 N CA -0.246 52.797 53.050 -0.012 0.000 0.880 59 N CB -0.153 38.312 38.487 -0.036 0.000 1.071 59 N HN 0.719 nan 8.380 nan 0.000 0.454 60 N N 0.607 119.391 118.700 0.140 0.000 1.960 60 N HA -0.169 4.570 4.740 -0.000 0.000 0.299 60 N C -0.715 174.787 175.510 -0.013 0.000 1.267 60 N CA 0.871 53.975 53.050 0.089 0.000 0.802 60 N CB 0.500 39.038 38.487 0.086 0.000 1.031 60 N HN 0.140 nan 8.380 nan 0.000 0.490 61 T N 0.912 115.441 114.554 -0.041 0.000 2.924 61 T HA 0.605 4.955 4.350 -0.000 0.000 0.291 61 T C -0.372 174.295 174.700 -0.055 0.000 1.045 61 T CA -1.103 60.947 62.100 -0.083 0.000 1.015 61 T CB 1.661 70.489 68.868 -0.066 0.000 1.103 61 T HN 0.685 nan 8.240 nan 0.000 0.496 62 R N 1.343 121.820 120.500 -0.039 0.000 2.510 62 R HA 0.392 4.732 4.340 -0.000 0.000 0.287 62 R C 0.710 177.085 176.300 0.124 0.000 1.084 62 R CA -0.582 55.541 56.100 0.038 0.000 0.934 62 R CB 1.979 32.308 30.300 0.049 0.000 1.201 62 R HN 0.722 nan 8.270 nan 0.000 0.431 63 V N 3.132 123.099 119.914 0.089 0.000 3.504 63 V HA -0.076 4.044 4.120 -0.000 0.000 0.273 63 V C 1.510 177.656 176.094 0.086 0.000 1.228 63 V CA 1.118 63.477 62.300 0.097 0.000 1.189 63 V CB -0.710 31.151 31.823 0.062 0.000 0.881 63 V HN 0.766 nan 8.190 nan 0.000 0.529 64 L N 1.292 122.581 121.223 0.111 0.000 2.351 64 L HA 0.056 4.396 4.340 -0.000 0.000 0.220 64 L C -0.850 176.016 176.870 -0.006 0.000 1.127 64 L CA 1.155 56.040 54.840 0.074 0.000 0.786 64 L CB -1.031 41.094 42.059 0.110 0.000 0.914 64 L HN 0.444 nan 8.230 nan 0.000 0.443 65 P HA 0.049 nan 4.420 nan 0.000 0.263 65 P C -0.499 176.712 177.300 -0.149 0.000 1.345 65 P CA 0.236 63.190 63.100 -0.243 0.000 1.119 65 P CB 0.111 31.568 31.700 -0.405 0.000 1.363 66 A N 5.409 128.157 122.820 -0.121 0.000 2.371 66 A HA 0.469 4.789 4.320 -0.000 0.000 0.257 66 A C 0.693 178.178 177.584 -0.164 0.000 1.089 66 A CA -0.490 51.481 52.037 -0.111 0.000 0.794 66 A CB 0.361 19.292 19.000 -0.115 0.000 1.029 66 A HN 0.662 nan 8.150 nan 0.000 0.488 67 R N 1.645 122.066 120.500 -0.131 0.000 2.628 67 R HA 0.721 5.060 4.340 -0.000 0.000 0.288 67 R C -1.938 174.261 176.300 -0.168 0.000 0.980 67 R CA -0.711 55.279 56.100 -0.184 0.000 0.891 67 R CB 1.096 31.279 30.300 -0.194 0.000 1.188 67 R HN 0.510 nan 8.270 nan 0.000 0.450 68 L N 3.223 124.321 121.223 -0.209 0.000 2.317 68 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 68 L C -0.964 175.920 176.870 0.022 0.000 1.024 68 L CA -0.891 53.897 54.840 -0.086 0.000 0.810 68 L CB 1.402 43.259 42.059 -0.336 0.000 1.240 68 L HN 0.607 nan 8.230 nan 0.000 0.427 69 F N 1.768 121.861 119.950 0.238 0.000 2.308 69 F HA 0.507 5.034 4.527 -0.000 0.000 0.370 69 F C 0.839 176.748 175.800 0.182 0.000 1.100 69 F CA -0.344 57.764 58.000 0.180 0.000 1.108 69 F CB 1.340 40.388 39.000 0.079 0.000 1.293 69 F HN 0.430 nan 8.300 nan 0.000 0.478 70 G N 0.718 109.599 108.800 0.134 0.000 2.938 70 G HA2 0.614 4.574 3.960 -0.000 0.000 0.258 70 G HA3 0.614 4.574 3.960 -0.000 0.000 0.258 70 G C -1.050 173.704 174.900 -0.243 0.000 1.356 70 G CA -0.703 44.147 45.100 -0.416 0.000 1.052 70 G HN 0.418 nan 8.290 nan 0.000 0.550 71 T N -1.398 112.970 114.554 -0.310 0.000 2.952 71 T HA 0.473 4.822 4.350 -0.000 0.000 0.305 71 T C -0.677 173.937 174.700 -0.143 0.000 1.064 71 T CA -0.722 61.278 62.100 -0.168 0.000 1.008 71 T CB 1.766 70.594 68.868 -0.067 0.000 1.078 71 T HN 0.524 nan 8.240 nan 0.000 0.459 72 K N 3.796 124.139 120.400 -0.095 0.000 2.395 72 K HA 0.094 4.413 4.320 -0.000 0.000 0.283 72 K C 1.190 177.778 176.600 -0.020 0.000 1.068 72 K CA 0.411 56.663 56.287 -0.058 0.000 1.039 72 K CB 0.051 32.529 32.500 -0.037 0.000 0.924 72 K HN 0.875 nan 8.250 nan 0.000 0.468 73 E N 3.550 123.735 120.200 -0.026 0.000 1.986 73 E HA -0.338 4.012 4.350 -0.000 0.000 0.229 73 E C 0.497 177.108 176.600 0.018 0.000 0.997 73 E CA 2.493 58.894 56.400 0.001 0.000 0.894 73 E CB -0.094 29.606 29.700 0.000 0.000 0.813 73 E HN 0.805 nan 8.360 nan 0.000 0.549 74 D N 0.242 120.650 120.400 0.013 0.000 2.380 74 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 74 D C 1.385 177.698 176.300 0.021 0.000 1.027 74 D CA 2.228 56.236 54.000 0.015 0.000 0.880 74 D CB -1.174 39.632 40.800 0.010 0.000 1.064 74 D HN 0.514 nan 8.370 nan 0.000 0.465 75 T N -1.794 112.770 114.554 0.017 0.000 2.718 75 T HA 0.241 4.590 4.350 -0.000 0.000 0.377 75 T C 1.636 176.363 174.700 0.044 0.000 1.072 75 T CA 0.115 62.228 62.100 0.022 0.000 1.065 75 T CB 0.055 68.928 68.868 0.009 0.000 1.194 75 T HN 0.143 nan 8.240 nan 0.000 0.517 76 G N 0.806 109.633 108.800 0.045 0.000 2.844 76 G HA2 0.334 4.294 3.960 -0.000 0.000 0.211 76 G HA3 0.334 4.294 3.960 -0.000 0.000 0.211 76 G C 0.494 175.443 174.900 0.082 0.000 1.368 76 G CA 1.549 46.699 45.100 0.083 0.000 0.815 76 G HN 1.699 nan 8.290 nan 0.000 0.649 77 A N -2.817 119.981 122.820 -0.036 0.000 2.429 77 A HA 0.589 4.909 4.320 -0.000 0.000 0.295 77 A C -0.516 176.975 177.584 -0.156 0.000 1.032 77 A CA 0.700 52.662 52.037 -0.124 0.000 0.572 77 A CB -0.198 18.598 19.000 -0.340 0.000 1.487 77 A HN 1.624 nan 8.150 nan 0.000 0.632 78 K N -1.559 118.731 120.400 -0.184 0.000 5.384 78 K HA 0.089 4.409 4.320 -0.000 0.000 0.808 78 K C -1.738 174.817 176.600 -0.075 0.000 1.522 78 K CA 0.996 57.208 56.287 -0.126 0.000 1.573 78 K CB -1.752 30.674 32.500 -0.123 0.000 2.342 78 K HN 1.891 nan 8.250 nan 0.000 0.297 79 V N 3.779 123.658 119.914 -0.058 0.000 2.733 79 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 79 V C -0.316 175.766 176.094 -0.019 0.000 1.084 79 V CA -0.537 61.739 62.300 -0.041 0.000 0.905 79 V CB 1.861 33.656 31.823 -0.046 0.000 1.010 79 V HN 0.615 nan 8.190 nan 0.000 0.424 80 E N 4.376 124.546 120.200 -0.051 0.000 2.171 80 E HA 0.697 5.047 4.350 -0.000 0.000 0.271 80 E C -1.672 174.948 176.600 0.033 0.000 0.916 80 E CA -0.597 55.710 56.400 -0.154 0.000 0.774 80 E CB 1.601 31.120 29.700 -0.300 0.000 1.128 80 E HN 0.626 nan 8.360 nan 0.000 0.403 81 L N 4.558 125.788 121.223 0.011 0.000 2.346 81 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 81 L C -0.906 175.902 176.870 -0.104 0.000 1.006 81 L CA -1.231 53.632 54.840 0.038 0.000 0.817 81 L CB 1.526 43.637 42.059 0.087 0.000 1.272 81 L HN 0.513 nan 8.230 nan 0.000 0.421 82 L N 3.779 124.881 121.223 -0.202 0.000 2.298 82 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 82 L C -0.647 176.049 176.870 -0.290 0.000 1.013 82 L CA -0.401 54.211 54.840 -0.380 0.000 0.824 82 L CB 1.373 42.958 42.059 -0.790 0.000 1.221 82 L HN 0.337 nan 8.230 nan 0.000 0.418 83 L N 6.281 127.364 121.223 -0.234 0.000 2.407 83 L HA 0.196 4.536 4.340 -0.000 0.000 0.282 83 L C 0.942 177.808 176.870 -0.006 0.000 1.110 83 L CA 0.773 55.541 54.840 -0.119 0.000 0.863 83 L CB 0.416 42.306 42.059 -0.282 0.000 1.207 83 L HN 0.679 nan 8.230 nan 0.000 0.454 84 L N 2.088 123.338 121.223 0.044 0.000 2.116 84 L HA 0.158 4.497 4.340 -0.000 0.000 0.200 84 L C 0.859 177.828 176.870 0.164 0.000 1.084 84 L CA 0.615 55.459 54.840 0.006 0.000 0.766 84 L CB -0.006 42.002 42.059 -0.085 0.000 0.930 84 L HN 0.511 nan 8.230 nan 0.000 0.453 85 K N -0.023 120.504 120.400 0.212 0.000 2.550 85 K HA 0.177 4.497 4.320 -0.000 0.000 0.252 85 K C -1.252 175.191 176.600 -0.261 0.000 0.943 85 K CA -0.524 55.776 56.287 0.022 0.000 0.806 85 K CB 1.807 34.305 32.500 -0.004 0.000 1.289 85 K HN -0.093 nan 8.250 nan 0.000 0.435 86 Q N 3.795 123.025 119.800 -0.950 0.000 2.296 86 Q HA 0.084 4.423 4.340 -0.000 0.000 0.262 86 Q C -0.506 175.077 176.000 -0.695 0.000 0.981 86 Q CA 0.226 55.080 55.803 -1.582 0.000 0.905 86 Q CB 0.904 28.412 28.738 -2.050 0.000 1.186 86 Q HN 0.652 nan 8.270 nan 0.000 0.399 87 E N 1.780 121.681 120.200 -0.498 0.000 3.349 87 E HA 0.143 4.492 4.350 -0.000 0.000 0.412 87 E C -0.222 176.242 176.600 -0.227 0.000 0.363 87 E CA -0.112 56.133 56.400 -0.258 0.000 2.411 87 E CB -0.088 29.523 29.700 -0.147 0.000 2.217 87 E HN 0.731 nan 8.360 nan 0.000 0.453 88 T N -0.422 114.049 114.554 -0.139 0.000 2.814 88 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 88 T C 1.013 175.664 174.700 -0.082 0.000 0.956 88 T CA -0.258 61.786 62.100 -0.095 0.000 1.123 88 T CB 0.842 69.677 68.868 -0.055 0.000 0.902 88 T HN 0.709 nan 8.240 nan 0.000 0.528 89 G N 3.799 112.560 108.800 -0.066 0.000 2.793 89 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.334 89 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.334 89 G C 0.405 175.295 174.900 -0.016 0.000 1.186 89 G CA 0.575 45.662 45.100 -0.022 0.000 0.960 89 G HN 0.747 nan 8.290 nan 0.000 0.562 90 D N 1.671 122.100 120.400 0.048 0.000 2.462 90 D HA 0.240 4.880 4.640 -0.000 0.000 0.221 90 D C 0.657 177.079 176.300 0.202 0.000 1.173 90 D CA 0.132 54.225 54.000 0.154 0.000 0.831 90 D CB 0.475 41.428 40.800 0.255 0.000 1.001 90 D HN 0.361 nan 8.370 nan 0.000 0.499 91 K N 0.218 120.665 120.400 0.078 0.000 2.130 91 K HA 0.416 4.736 4.320 -0.000 0.000 0.268 91 K C -0.842 175.816 176.600 0.096 0.000 0.983 91 K CA -0.456 55.874 56.287 0.072 0.000 0.893 91 K CB 1.623 34.119 32.500 -0.007 0.000 1.066 91 K HN -0.157 nan 8.250 nan 0.000 0.450 92 W N 0.798 122.026 121.300 -0.120 0.000 3.127 92 W HA 0.234 4.894 4.660 -0.000 0.000 0.330 92 W C -0.367 176.122 176.519 -0.050 0.000 1.187 92 W CA -0.577 56.731 57.345 -0.061 0.000 1.198 92 W CB 1.190 30.649 29.460 -0.002 0.000 1.408 92 W HN 0.447 nan 8.180 nan 0.000 0.529 93 E N 1.477 121.826 120.200 0.248 0.000 2.289 93 E HA 0.471 4.820 4.350 -0.000 0.000 0.278 93 E C -0.673 176.022 176.600 0.158 0.000 1.032 93 E CA 0.562 57.063 56.400 0.169 0.000 0.854 93 E CB 0.978 30.766 29.700 0.146 0.000 1.046 93 E HN 0.336 nan 8.360 nan 0.000 0.409 94 T N 3.659 118.269 114.554 0.093 0.000 2.900 94 T HA 0.439 4.788 4.350 -0.000 0.000 0.303 94 T C -0.904 173.763 174.700 -0.054 0.000 1.142 94 T CA -0.642 61.456 62.100 -0.004 0.000 1.007 94 T CB 0.852 69.731 68.868 0.019 0.000 1.156 94 T HN 0.328 nan 8.240 nan 0.000 0.490 95 L N 1.702 122.820 121.223 -0.175 0.000 2.346 95 L HA 0.879 5.219 4.340 -0.000 0.000 0.274 95 L C -0.274 176.657 176.870 0.101 0.000 1.007 95 L CA -1.110 53.657 54.840 -0.121 0.000 0.818 95 L CB 1.740 43.515 42.059 -0.474 0.000 1.284 95 L HN 0.745 nan 8.230 nan 0.000 0.424 96 A N 2.825 125.819 122.820 0.291 0.000 2.371 96 A HA 0.622 4.942 4.320 -0.000 0.000 0.311 96 A C -0.635 177.069 177.584 0.200 0.000 1.068 96 A CA -0.768 51.432 52.037 0.272 0.000 0.744 96 A CB 1.593 20.671 19.000 0.130 0.000 1.239 96 A HN 0.542 nan 8.150 nan 0.000 0.435 97 K N 1.211 121.600 120.400 -0.018 0.000 2.187 97 K HA 0.287 4.607 4.320 -0.000 0.000 0.247 97 K C -2.033 174.484 176.600 -0.139 0.000 1.019 97 K CA -1.223 54.867 56.287 -0.329 0.000 0.893 97 K CB -0.078 32.176 32.500 -0.409 0.000 1.025 97 K HN 0.393 nan 8.250 nan 0.000 0.500 98 P HA -0.259 nan 4.420 nan 0.000 0.014 98 P C 0.018 177.294 177.300 -0.039 0.000 0.577 98 P CA 1.282 64.334 63.100 -0.081 0.000 1.035 98 P CB -1.014 30.640 31.700 -0.075 0.000 1.908 99 A N 0.026 122.833 122.820 -0.022 0.000 1.940 99 A HA -0.333 3.987 4.320 -0.000 0.000 0.221 99 A C 2.248 179.843 177.584 0.018 0.000 1.190 99 A CA 2.458 54.510 52.037 0.025 0.000 0.647 99 A CB -0.803 18.230 19.000 0.055 0.000 0.821 99 A HN 0.419 nan 8.150 nan 0.000 0.457 100 K N -0.443 119.959 120.400 0.003 0.000 2.127 100 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 100 K C 2.194 178.794 176.600 0.001 0.000 1.047 100 K CA 1.854 58.142 56.287 0.002 0.000 0.927 100 K CB -0.210 32.286 32.500 -0.008 0.000 0.716 100 K HN 0.536 nan 8.250 nan 0.000 0.450 101 R N 0.095 120.591 120.500 -0.006 0.000 2.120 101 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 101 R C 0.306 176.606 176.300 0.000 0.000 1.123 101 R CA 0.885 56.980 56.100 -0.008 0.000 0.975 101 R CB -0.059 30.229 30.300 -0.020 0.000 0.866 101 R HN 0.016 nan 8.270 nan 0.000 0.446 102 V N 2.300 122.220 119.914 0.010 0.000 2.385 102 V HA 0.166 4.286 4.120 -0.000 0.000 0.269 102 V C 0.124 176.230 176.094 0.021 0.000 1.043 102 V CA -0.007 62.304 62.300 0.018 0.000 0.906 102 V CB 1.046 32.888 31.823 0.031 0.000 0.995 102 V HN 0.212 nan 8.190 nan 0.000 0.467 103 K N 2.507 122.916 120.400 0.016 0.000 2.047 103 K HA 0.556 4.876 4.320 -0.000 0.000 0.244 103 K C 0.598 177.206 176.600 0.014 0.000 1.048 103 K CA -1.162 55.135 56.287 0.016 0.000 0.871 103 K CB 1.202 33.709 32.500 0.012 0.000 1.445 103 K HN 0.308 nan 8.250 nan 0.000 0.514 104 K N 0.189 120.596 120.400 0.012 0.000 2.476 104 K HA -0.299 4.021 4.320 -0.000 0.000 0.202 104 K C 1.052 177.657 176.600 0.009 0.000 0.677 104 K CA 2.108 58.401 56.287 0.010 0.000 0.906 104 K CB -0.905 31.601 32.500 0.008 0.000 0.389 104 K HN 0.801 nan 8.250 nan 0.000 0.993 105 G N 0.700 109.505 108.800 0.009 0.000 4.716 105 G HA2 0.230 4.190 3.960 -0.000 0.000 0.282 105 G HA3 0.230 4.190 3.960 -0.000 0.000 0.282 105 G C -0.580 174.326 174.900 0.011 0.000 1.173 105 G CA -0.395 44.710 45.100 0.008 0.000 0.913 105 G HN 0.226 nan 8.290 nan 0.000 0.566 106 T N 0.660 115.220 114.554 0.010 0.000 2.856 106 T HA 0.269 4.619 4.350 -0.000 0.000 0.329 106 T C 0.294 175.003 174.700 0.015 0.000 1.094 106 T CA 0.436 62.542 62.100 0.010 0.000 1.112 106 T CB 1.780 70.653 68.868 0.008 0.000 1.009 106 T HN 0.023 nan 8.240 nan 0.000 0.550 107 V N 2.526 122.449 119.914 0.014 0.000 2.604 107 V HA 0.548 4.667 4.120 -0.000 0.000 0.305 107 V C -0.209 175.884 176.094 -0.002 0.000 1.043 107 V CA -0.724 61.590 62.300 0.023 0.000 0.888 107 V CB 2.004 33.844 31.823 0.029 0.000 0.995 107 V HN 0.657 nan 8.190 nan 0.000 0.429 108 V N 3.095 123.007 119.914 -0.003 0.000 2.604 108 V HA 0.582 4.701 4.120 -0.000 0.000 0.305 108 V C 0.061 176.008 176.094 -0.245 0.000 1.043 108 V CA -0.326 61.887 62.300 -0.146 0.000 0.888 108 V CB 2.527 34.246 31.823 -0.174 0.000 0.995 108 V HN 0.973 nan 8.190 nan 0.000 0.429 109 T N 4.562 118.894 114.554 -0.371 0.000 2.895 109 T HA 0.729 5.079 4.350 -0.000 0.000 0.283 109 T C -0.924 173.411 174.700 -0.609 0.000 1.014 109 T CA -0.141 61.793 62.100 -0.278 0.000 1.037 109 T CB 0.992 69.813 68.868 -0.080 0.000 1.006 109 T HN 0.302 nan 8.240 nan 0.000 0.468 110 F N 1.094 121.087 119.950 0.071 0.000 2.493 110 F HA 0.591 5.118 4.527 -0.000 0.000 0.329 110 F C 1.199 177.019 175.800 0.034 0.000 1.126 110 F CA -0.301 57.729 58.000 0.049 0.000 0.937 110 F CB 1.409 40.416 39.000 0.011 0.000 1.146 110 F HN 0.915 nan 8.300 nan 0.000 0.442 111 G N 2.867 111.766 108.800 0.166 0.000 2.611 111 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.301 111 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.301 111 G C 0.706 175.651 174.900 0.075 0.000 1.233 111 G CA 0.624 45.787 45.100 0.105 0.000 0.993 111 G HN 0.835 nan 8.290 nan 0.000 0.553 112 D N 1.658 122.092 120.400 0.058 0.000 2.352 112 D HA 0.348 4.988 4.640 -0.000 0.000 0.232 112 D C 1.737 178.067 176.300 0.049 0.000 1.055 112 D CA 1.442 55.466 54.000 0.041 0.000 0.891 112 D CB -0.321 40.496 40.800 0.029 0.000 0.897 112 D HN 2.187 nan 8.370 nan 0.000 0.529 113 G N 1.032 109.876 108.800 0.074 0.000 2.259 113 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 113 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 113 G C 0.341 175.307 174.900 0.109 0.000 1.001 113 G CA -0.136 45.015 45.100 0.084 0.000 0.627 113 G HN 0.665 nan 8.290 nan 0.000 0.501 114 R N 0.336 120.891 120.500 0.092 0.000 2.502 114 R HA 0.510 4.849 4.340 -0.000 0.000 0.292 114 R C 0.452 176.830 176.300 0.129 0.000 0.998 114 R CA 0.149 56.306 56.100 0.097 0.000 1.056 114 R CB 0.628 30.960 30.300 0.053 0.000 0.939 114 R HN 1.501 nan 8.270 nan 0.000 0.411 115 L N 0.985 122.323 121.223 0.192 0.000 2.626 115 L HA -0.212 4.128 4.340 -0.000 0.000 0.571 115 L C -1.395 175.706 176.870 0.384 0.000 1.001 115 L CA 1.174 56.159 54.840 0.241 0.000 1.280 115 L CB -0.166 41.889 42.059 -0.006 0.000 1.779 115 L HN 1.039 nan 8.230 nan 0.000 0.887 116 K N 3.376 124.039 120.400 0.437 0.000 2.197 116 K HA 1.047 5.367 4.320 -0.000 0.000 0.247 116 K C -0.864 176.063 176.600 0.545 0.000 1.077 116 K CA -0.783 55.780 56.287 0.461 0.000 0.882 116 K CB 2.093 34.741 32.500 0.246 0.000 1.396 116 K HN 0.931 nan 8.250 nan 0.000 0.482 117 A N 0.747 123.803 122.820 0.394 0.000 2.565 117 A HA 0.529 4.849 4.320 -0.000 0.000 0.298 117 A C -1.686 175.951 177.584 0.087 0.000 1.062 117 A CA -0.725 51.440 52.037 0.212 0.000 0.723 117 A CB 0.468 19.545 19.000 0.128 0.000 1.282 117 A HN 0.467 nan 8.150 nan 0.000 0.400 118 I N 0.540 121.115 120.570 0.009 0.000 2.525 118 I HA 0.541 4.711 4.170 -0.000 0.000 0.301 118 I C 0.521 176.620 176.117 -0.029 0.000 0.992 118 I CA -0.727 60.576 61.300 0.005 0.000 1.162 118 I CB 1.604 39.612 38.000 0.013 0.000 1.332 118 I HN 0.648 nan 8.210 nan 0.000 0.458 119 C N 4.532 123.826 119.300 -0.010 0.000 2.345 119 C HA 0.276 4.736 4.460 -0.000 0.000 0.349 119 C C 1.835 176.821 174.990 -0.007 0.000 1.130 119 C CA 0.134 59.146 59.018 -0.010 0.000 1.574 119 C CB -1.685 26.059 27.740 0.007 0.000 2.108 119 C HN 1.000 nan 8.230 nan 0.000 0.516 120 T N 0.920 115.465 114.554 -0.015 0.000 3.160 120 T HA 0.112 4.462 4.350 -0.000 0.000 0.257 120 T C 0.244 174.943 174.700 -0.001 0.000 1.147 120 T CA 0.779 62.874 62.100 -0.008 0.000 1.064 120 T CB -0.285 68.576 68.868 -0.012 0.000 0.949 120 T HN 0.969 nan 8.240 nan 0.000 0.526 121 E N -0.375 119.827 120.200 0.003 0.000 2.565 121 E HA 0.113 4.463 4.350 -0.000 0.000 0.289 121 E C -2.049 174.561 176.600 0.016 0.000 1.182 121 E CA -0.588 55.816 56.400 0.007 0.000 0.932 121 E CB 0.382 30.083 29.700 0.002 0.000 1.145 121 E HN 0.145 nan 8.360 nan 0.000 0.440 122 E N 2.063 122.274 120.200 0.019 0.000 2.343 122 E HA 0.463 4.813 4.350 -0.000 0.000 0.269 122 E C -0.614 175.999 176.600 0.022 0.000 1.047 122 E CA -0.129 56.291 56.400 0.033 0.000 0.874 122 E CB 0.991 30.712 29.700 0.035 0.000 1.033 122 E HN 0.325 nan 8.360 nan 0.000 0.409 123 L N 2.671 123.916 121.223 0.036 0.000 2.334 123 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 123 L C 0.939 177.794 176.870 -0.025 0.000 1.013 123 L CA -0.787 54.026 54.840 -0.045 0.000 0.816 123 L CB 1.568 43.551 42.059 -0.127 0.000 1.278 123 L HN 0.513 nan 8.230 nan 0.000 0.431 124 E N 0.144 120.286 120.200 -0.097 0.000 2.097 124 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 124 E C 1.353 178.030 176.600 0.130 0.000 1.000 124 E CA 1.872 58.269 56.400 -0.005 0.000 0.804 124 E CB -0.528 29.155 29.700 -0.028 0.000 0.740 124 E HN 0.720 nan 8.360 nan 0.000 0.454 125 H N -1.217 117.965 119.070 0.187 0.000 2.556 125 H HA 0.396 4.951 4.556 -0.000 0.000 0.273 125 H C 1.298 176.903 175.328 0.462 0.000 1.030 125 H CA 0.111 56.364 56.048 0.342 0.000 1.156 125 H CB -0.503 29.393 29.762 0.224 0.000 1.326 125 H HN 0.258 nan 8.280 nan 0.000 0.609 126 G N -1.067 108.044 108.800 0.518 0.000 2.176 126 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.253 126 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.253 126 G C 0.906 176.036 174.900 0.383 0.000 0.979 126 G CA 0.222 45.552 45.100 0.383 0.000 0.641 126 G HN 0.946 nan 8.290 nan 0.000 0.530 127 G N -0.668 108.485 108.800 0.588 0.000 2.468 127 G HA2 0.576 4.536 3.960 -0.000 0.000 0.264 127 G HA3 0.576 4.536 3.960 -0.000 0.000 0.264 127 G C 0.085 175.124 174.900 0.233 0.000 1.460 127 G CA 0.241 45.567 45.100 0.377 0.000 1.060 127 G HN 0.789 nan 8.290 nan 0.000 0.543 128 R N -1.490 119.112 120.500 0.171 0.000 2.560 128 R HA 0.286 4.626 4.340 -0.000 0.000 0.267 128 R C -0.916 175.425 176.300 0.069 0.000 1.150 128 R CA -0.606 55.552 56.100 0.097 0.000 0.997 128 R CB 1.516 31.862 30.300 0.076 0.000 1.250 128 R HN 0.500 nan 8.270 nan 0.000 0.433 129 K N 4.689 125.115 120.400 0.044 0.000 2.276 129 K HA 0.391 4.711 4.320 -0.000 0.000 0.283 129 K C -0.602 175.988 176.600 -0.017 0.000 1.044 129 K CA -0.155 56.148 56.287 0.027 0.000 0.944 129 K CB 0.648 33.158 32.500 0.016 0.000 1.012 129 K HN 0.406 nan 8.250 nan 0.000 0.472 130 M N 2.592 122.151 119.600 -0.068 0.000 2.644 130 M HA 0.326 4.806 4.480 -0.000 0.000 0.304 130 M C -0.933 175.197 176.300 -0.284 0.000 1.215 130 M CA -0.686 54.502 55.300 -0.187 0.000 0.871 130 M CB 1.869 34.289 32.600 -0.300 0.000 1.740 130 M HN 0.633 nan 8.290 nan 0.000 0.464 131 E N 1.236 121.261 120.200 -0.292 0.000 2.224 131 E HA 0.545 4.895 4.350 -0.000 0.000 0.265 131 E C -1.778 174.696 176.600 -0.211 0.000 0.878 131 E CA -0.330 55.940 56.400 -0.216 0.000 0.759 131 E CB 1.651 31.323 29.700 -0.048 0.000 1.164 131 E HN 0.464 nan 8.360 nan 0.000 0.414 132 F N 2.582 122.633 119.950 0.169 0.000 2.396 132 F HA 0.246 4.773 4.527 -0.000 0.000 0.343 132 F C 0.661 176.674 175.800 0.355 0.000 1.104 132 F CA -0.332 57.816 58.000 0.247 0.000 1.161 132 F CB 1.146 40.300 39.000 0.257 0.000 1.146 132 F HN 0.296 nan 8.300 nan 0.000 0.522 133 Q N 4.105 124.233 119.800 0.546 0.000 2.312 133 Q HA 0.612 4.951 4.340 -0.000 0.000 0.263 133 Q C -1.367 174.917 176.000 0.473 0.000 0.995 133 Q CA -0.905 55.110 55.803 0.352 0.000 0.853 133 Q CB 2.518 31.383 28.738 0.212 0.000 1.300 133 Q HN 0.707 nan 8.270 nan 0.000 0.448 134 Y N -1.903 118.491 120.300 0.157 0.000 2.891 134 Y HA 0.473 5.023 4.550 -0.000 0.000 0.361 134 Y C -2.046 173.912 175.900 0.096 0.000 1.255 134 Y CA -1.436 56.736 58.100 0.120 0.000 1.103 134 Y CB 0.914 39.447 38.460 0.122 0.000 1.454 134 Y HN 0.364 nan 8.280 nan 0.000 0.449 135 D N 0.046 120.541 120.400 0.158 0.000 2.433 135 D HA 0.618 5.258 4.640 -0.000 0.000 0.236 135 D C 0.444 176.871 176.300 0.212 0.000 1.026 135 D CA 0.886 54.923 54.000 0.062 0.000 0.884 135 D CB 1.666 42.499 40.800 0.054 0.000 1.384 135 D HN 1.232 nan 8.370 nan 0.000 0.477 136 G N 0.143 109.031 108.800 0.147 0.000 2.584 136 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.229 136 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.229 136 G C -0.775 174.302 174.900 0.296 0.000 1.320 136 G CA -0.670 44.536 45.100 0.177 0.000 0.891 136 G HN 0.437 nan 8.290 nan 0.000 0.573 137 I N 1.293 122.004 120.570 0.235 0.000 2.312 137 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 137 I C 1.382 177.617 176.117 0.197 0.000 1.031 137 I CA -0.232 61.231 61.300 0.271 0.000 1.293 137 I CB 0.745 38.858 38.000 0.188 0.000 1.403 137 I HN 0.594 nan 8.210 nan 0.000 0.484 138 F N 6.412 126.392 119.950 0.050 0.000 2.024 138 F HA -0.376 4.150 4.527 -0.000 0.000 0.296 138 F C 1.920 177.476 175.800 -0.407 0.000 1.137 138 F CA 2.002 59.662 58.000 -0.566 0.000 1.200 138 F CB -0.444 38.203 39.000 -0.589 0.000 0.954 138 F HN 0.482 nan 8.300 nan 0.000 0.497 139 Y N 0.802 121.095 120.300 -0.012 0.000 2.348 139 Y HA -0.248 4.302 4.550 -0.000 0.000 0.285 139 Y C 2.412 178.190 175.900 -0.203 0.000 1.173 139 Y CA 1.879 59.913 58.100 -0.109 0.000 1.263 139 Y CB -0.701 37.808 38.460 0.081 0.000 0.974 139 Y HN 0.352 nan 8.280 nan 0.000 0.547 140 E N -0.779 119.389 120.200 -0.052 0.000 2.042 140 E HA -0.122 4.228 4.350 -0.000 0.000 0.189 140 E C 2.305 178.795 176.600 -0.183 0.000 0.974 140 E CA 1.213 57.573 56.400 -0.065 0.000 0.806 140 E CB -0.266 29.435 29.700 0.001 0.000 0.769 140 E HN 0.211 nan 8.360 nan 0.000 0.451 141 V N 2.369 122.117 119.914 -0.276 0.000 2.278 141 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 141 V C 2.447 178.293 176.094 -0.414 0.000 1.062 141 V CA 1.662 63.767 62.300 -0.325 0.000 1.038 141 V CB -0.734 30.829 31.823 -0.433 0.000 0.646 141 V HN 0.253 nan 8.190 nan 0.000 0.447 142 L N -0.387 120.448 121.223 -0.646 0.000 1.944 142 L HA -0.267 4.073 4.340 -0.000 0.000 0.218 142 L C 2.658 179.333 176.870 -0.324 0.000 1.075 142 L CA 2.226 56.709 54.840 -0.594 0.000 0.767 142 L CB -0.860 40.760 42.059 -0.732 0.000 0.890 142 L HN 0.325 nan 8.230 nan 0.000 0.434 143 E N -0.402 119.654 120.200 -0.240 0.000 2.197 143 E HA -0.324 4.026 4.350 -0.000 0.000 0.205 143 E C 2.229 178.761 176.600 -0.113 0.000 1.029 143 E CA 1.805 58.127 56.400 -0.129 0.000 0.828 143 E CB -0.187 29.467 29.700 -0.076 0.000 0.737 143 E HN 0.410 nan 8.360 nan 0.000 0.464 144 S N 0.485 116.106 115.700 -0.131 0.000 2.354 144 S HA -0.170 4.300 4.470 -0.000 0.000 0.219 144 S C 1.945 176.491 174.600 -0.089 0.000 1.035 144 S CA 1.231 59.373 58.200 -0.096 0.000 1.037 144 S CB -0.291 62.849 63.200 -0.100 0.000 0.956 144 S HN 0.253 nan 8.310 nan 0.000 0.428 145 L N 1.292 122.441 121.223 -0.124 0.000 2.261 145 L HA -0.020 4.320 4.340 -0.000 0.000 0.216 145 L C 2.747 179.574 176.870 -0.072 0.000 1.114 145 L CA 0.822 55.606 54.840 -0.093 0.000 0.777 145 L CB -1.075 40.903 42.059 -0.135 0.000 0.910 145 L HN 0.546 nan 8.230 nan 0.000 0.440 146 G N 0.136 108.882 108.800 -0.091 0.000 2.476 146 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 146 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 146 G C 1.283 176.160 174.900 -0.038 0.000 1.164 146 G CA 0.643 45.705 45.100 -0.064 0.000 0.768 146 G HN 0.355 nan 8.290 nan 0.000 0.560 147 E N -0.576 119.601 120.200 -0.037 0.000 2.476 147 E HA 0.289 4.639 4.350 -0.000 0.000 0.191 147 E C 0.703 177.291 176.600 -0.021 0.000 1.064 147 E CA -0.303 56.082 56.400 -0.025 0.000 0.866 147 E CB 0.248 29.933 29.700 -0.023 0.000 0.952 147 E HN 0.399 nan 8.360 nan 0.000 0.492 148 M N 2.396 121.984 119.600 -0.020 0.000 2.080 148 M HA 0.274 4.754 4.480 -0.000 0.000 0.350 148 M C -2.381 173.914 176.300 -0.008 0.000 1.173 148 M CA -2.306 52.988 55.300 -0.011 0.000 1.052 148 M CB 0.834 33.431 32.600 -0.005 0.000 1.577 148 M HN -0.172 nan 8.290 nan 0.000 0.455 149 P HA 0.055 nan 4.420 nan 0.000 0.270 149 P C -1.052 176.236 177.300 -0.020 0.000 1.223 149 P CA -0.122 62.963 63.100 -0.024 0.000 0.785 149 P CB 0.522 32.209 31.700 -0.022 0.000 0.923 150 L N 3.297 124.490 121.223 -0.050 0.000 2.410 150 L HA 0.183 4.523 4.340 -0.000 0.000 0.273 150 L C -1.494 175.367 176.870 -0.015 0.000 1.144 150 L CA -1.866 52.946 54.840 -0.047 0.000 0.863 150 L CB -0.162 41.813 42.059 -0.140 0.000 1.140 150 L HN 0.276 nan 8.230 nan 0.000 0.463 151 P HA 0.020 nan 4.420 nan 0.000 0.266 151 P C -2.088 175.247 177.300 0.059 0.000 1.193 151 P CA -1.153 61.980 63.100 0.055 0.000 0.770 151 P CB 0.148 31.912 31.700 0.106 0.000 0.836 152 P HA -0.280 nan 4.420 nan 0.000 0.215 152 P C 1.472 178.832 177.300 0.101 0.000 1.163 152 P CA 1.629 64.761 63.100 0.053 0.000 0.894 152 P CB -0.512 31.217 31.700 0.047 0.000 0.791 153 Y N 0.928 121.215 120.300 -0.022 0.000 2.100 153 Y HA -0.284 4.265 4.550 -0.000 0.000 0.267 153 Y C 2.363 178.252 175.900 -0.019 0.000 1.250 153 Y CA 1.513 59.601 58.100 -0.019 0.000 1.105 153 Y CB -1.417 37.032 38.460 -0.018 0.000 0.924 153 Y HN -0.109 nan 8.280 nan 0.000 0.508 154 I N -0.802 119.728 120.570 -0.066 0.000 2.364 154 I HA -0.195 3.975 4.170 -0.000 0.000 0.241 154 I C 2.471 178.529 176.117 -0.099 0.000 1.082 154 I CA 1.105 62.309 61.300 -0.159 0.000 1.401 154 I CB -0.589 37.359 38.000 -0.087 0.000 1.126 154 I HN 0.009 nan 8.210 nan 0.000 0.429 155 K N 1.326 121.682 120.400 -0.073 0.000 2.128 155 K HA -0.341 3.979 4.320 -0.000 0.000 0.220 155 K C 1.870 178.428 176.600 -0.070 0.000 1.049 155 K CA 2.592 58.828 56.287 -0.084 0.000 0.948 155 K CB -0.152 32.319 32.500 -0.048 0.000 0.742 155 K HN 0.391 nan 8.250 nan 0.000 0.465 156 E N -0.190 119.983 120.200 -0.044 0.000 2.051 156 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 156 E C 2.067 178.639 176.600 -0.047 0.000 0.991 156 E CA 1.283 57.663 56.400 -0.034 0.000 0.799 156 E CB -0.152 29.541 29.700 -0.012 0.000 0.748 156 E HN 0.314 nan 8.360 nan 0.000 0.449 157 Q N 0.577 120.338 119.800 -0.065 0.000 2.515 157 Q HA -0.076 4.263 4.340 -0.000 0.000 0.215 157 Q C 0.641 176.610 176.000 -0.051 0.000 0.983 157 Q CA 0.900 56.663 55.803 -0.068 0.000 0.905 157 Q CB 0.102 28.777 28.738 -0.105 0.000 0.961 157 Q HN 0.210 nan 8.270 nan 0.000 0.503 158 L N -2.237 118.951 121.223 -0.058 0.000 2.760 158 L HA 0.376 4.715 4.340 -0.000 0.000 0.213 158 L C 0.311 177.154 176.870 -0.045 0.000 2.003 158 L CA 0.093 54.901 54.840 -0.053 0.000 2.737 158 L CB 0.421 42.417 42.059 -0.105 0.000 2.794 158 L HN 0.026 nan 8.230 nan 0.000 0.633 159 D N -2.843 117.524 120.400 -0.054 0.000 2.411 159 D HA 0.071 4.711 4.640 -0.000 0.000 0.374 159 D C -0.442 175.831 176.300 -0.046 0.000 1.187 159 D CA 0.086 54.064 54.000 -0.038 0.000 0.928 159 D CB 0.757 41.548 40.800 -0.016 0.000 1.402 159 D HN 0.326 nan 8.370 nan 0.000 0.478 160 D N -0.805 119.547 120.400 -0.080 0.000 3.124 160 D HA 0.446 5.086 4.640 -0.000 0.000 0.238 160 D C 0.146 176.373 176.300 -0.122 0.000 1.319 160 D CA -0.215 53.734 54.000 -0.084 0.000 1.057 160 D CB 0.659 41.419 40.800 -0.068 0.000 1.244 160 D HN -0.161 nan 8.370 nan 0.000 0.634 161 K N -0.133 120.186 120.400 -0.134 0.000 2.221 161 K HA 0.346 4.665 4.320 -0.000 0.000 0.294 161 K C -0.644 175.846 176.600 -0.184 0.000 0.960 161 K CA -0.490 55.715 56.287 -0.137 0.000 1.024 161 K CB -0.126 32.328 32.500 -0.076 0.000 3.406 161 K HN 0.535 nan 8.250 nan 0.000 1.152 176 A N -1.072 121.786 122.820 0.063 0.000 2.498 176 A HA 0.726 5.046 4.320 -0.000 0.000 0.305 176 A C -0.118 177.504 177.584 0.063 0.000 1.031 176 A CA 0.510 52.586 52.037 0.064 0.000 0.998 176 A CB -0.129 18.917 19.000 0.077 0.000 1.429 176 A HN 2.348 nan 8.150 nan 0.000 0.387 177 A N 4.900 127.751 122.820 0.052 0.000 2.544 177 A HA 0.422 4.742 4.320 -0.000 0.000 0.286 177 A C -1.105 176.510 177.584 0.052 0.000 1.274 177 A CA 0.389 52.450 52.037 0.042 0.000 0.943 177 A CB -0.972 18.047 19.000 0.032 0.000 1.032 177 A HN 0.588 nan 8.150 nan 0.000 0.560 178 P HA 0.028 nan 4.420 nan 0.000 0.211 178 P C 0.461 177.775 177.300 0.023 0.000 1.158 178 P CA 1.575 64.695 63.100 0.033 0.000 0.704 178 P CB -0.310 31.385 31.700 -0.009 0.000 0.618 179 T N -4.161 110.385 114.554 -0.014 0.000 0.557 179 T HA -0.173 4.176 4.350 -0.000 0.000 0.772 179 T C 0.686 175.370 174.700 -0.025 0.000 0.992 179 T CA 0.019 62.103 62.100 -0.026 0.000 4.067 179 T CB -1.633 67.222 68.868 -0.021 0.000 2.297 179 T HN 0.495 nan 8.240 nan 0.000 0.397 180 A N 2.983 125.757 122.820 -0.076 0.000 2.285 180 A HA 0.307 4.627 4.320 -0.000 0.000 0.214 180 A C 2.240 179.708 177.584 -0.193 0.000 1.188 180 A CA 1.480 53.417 52.037 -0.167 0.000 0.707 180 A CB -0.920 17.927 19.000 -0.255 0.000 0.771 180 A HN 2.128 nan 8.150 nan 0.000 0.488 181 G N -0.953 107.813 108.800 -0.056 0.000 3.340 181 G HA2 0.292 4.252 3.960 -0.000 0.000 0.240 181 G HA3 0.292 4.252 3.960 -0.000 0.000 0.240 181 G C 0.816 175.812 174.900 0.159 0.000 1.327 181 G CA 0.026 45.135 45.100 0.014 0.000 1.170 181 G HN 0.470 nan 8.290 nan 0.000 0.520 182 L N -1.280 120.062 121.223 0.198 0.000 2.575 182 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 182 L C 1.707 178.746 176.870 0.281 0.000 1.075 182 L CA 0.029 55.016 54.840 0.245 0.000 0.867 182 L CB -0.092 42.093 42.059 0.210 0.000 1.097 182 L HN 0.394 nan 8.230 nan 0.000 0.485 183 H N -0.525 118.508 119.070 -0.062 0.000 2.567 183 H HA -0.071 4.485 4.556 -0.000 0.000 0.281 183 H C -0.125 175.075 175.328 -0.215 0.000 1.055 183 H CA -0.057 55.770 56.048 -0.368 0.000 1.185 183 H CB -0.263 28.752 29.762 -1.245 0.000 1.325 183 H HN 0.157 nan 8.280 nan 0.000 0.622 184 F N 2.003 122.046 119.950 0.155 0.000 2.541 184 F HA 0.083 4.610 4.527 -0.000 0.000 0.351 184 F C 0.644 176.535 175.800 0.151 0.000 1.209 184 F CA -0.532 57.593 58.000 0.208 0.000 1.277 184 F CB 0.142 39.226 39.000 0.140 0.000 1.632 184 F HN -0.120 nan 8.300 nan 0.000 0.619 185 T N 1.333 115.985 114.554 0.163 0.000 2.905 185 T HA -0.119 4.231 4.350 -0.000 0.000 0.299 185 T C 1.542 176.323 174.700 0.135 0.000 1.024 185 T CA 0.076 62.250 62.100 0.122 0.000 1.151 185 T CB 0.620 69.536 68.868 0.080 0.000 0.987 185 T HN 0.569 nan 8.240 nan 0.000 0.535 186 E N 3.126 123.396 120.200 0.117 0.000 2.208 186 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 186 E C 1.674 178.326 176.600 0.087 0.000 1.014 186 E CA 2.003 58.466 56.400 0.106 0.000 0.819 186 E CB -0.080 29.664 29.700 0.074 0.000 0.735 186 E HN 0.840 nan 8.360 nan 0.000 0.469 187 E N 0.007 120.247 120.200 0.068 0.000 2.031 187 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 187 E C 2.359 178.984 176.600 0.042 0.000 0.994 187 E CA 1.638 58.066 56.400 0.047 0.000 0.800 187 E CB -0.369 29.352 29.700 0.035 0.000 0.752 187 E HN 0.437 nan 8.360 nan 0.000 0.447 188 I N 1.393 121.986 120.570 0.038 0.000 2.194 188 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 188 I C 2.527 178.676 176.117 0.052 0.000 1.093 188 I CA 1.158 62.459 61.300 0.001 0.000 1.355 188 I CB -0.651 37.302 38.000 -0.078 0.000 1.046 188 I HN 0.079 nan 8.210 nan 0.000 0.413 189 L N 0.250 121.555 121.223 0.137 0.000 2.051 189 L HA -0.279 4.061 4.340 -0.000 0.000 0.214 189 L C 2.765 179.678 176.870 0.072 0.000 1.076 189 L CA 1.474 56.404 54.840 0.149 0.000 0.758 189 L CB -0.616 41.547 42.059 0.173 0.000 0.890 189 L HN 0.313 nan 8.230 nan 0.000 0.433 190 Q N 0.032 119.866 119.800 0.057 0.000 2.020 190 Q HA -0.185 4.155 4.340 -0.000 0.000 0.198 190 Q C 2.170 178.180 176.000 0.017 0.000 0.974 190 Q CA 1.619 57.443 55.803 0.035 0.000 0.829 190 Q CB -0.181 28.576 28.738 0.032 0.000 0.894 190 Q HN 0.429 nan 8.270 nan 0.000 0.433 191 Q N -0.158 119.648 119.800 0.010 0.000 2.047 191 Q HA -0.228 4.111 4.340 -0.000 0.000 0.211 191 Q C 2.184 178.178 176.000 -0.010 0.000 1.005 191 Q CA 2.076 57.877 55.803 -0.004 0.000 0.866 191 Q CB -0.494 28.233 28.738 -0.017 0.000 0.938 191 Q HN 0.366 nan 8.270 nan 0.000 0.414 192 L N 0.612 121.819 121.223 -0.027 0.000 2.043 192 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 192 L C 2.417 179.275 176.870 -0.020 0.000 1.075 192 L CA 1.512 56.323 54.840 -0.047 0.000 0.752 192 L CB -0.490 41.512 42.059 -0.095 0.000 0.891 192 L HN 0.192 nan 8.230 nan 0.000 0.432 193 K N -0.130 120.266 120.400 -0.007 0.000 1.973 193 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 193 K C 1.827 178.430 176.600 0.005 0.000 1.047 193 K CA 1.717 58.005 56.287 0.001 0.000 0.937 193 K CB -0.368 32.140 32.500 0.013 0.000 0.721 193 K HN 0.300 nan 8.250 nan 0.000 0.440 194 D N 0.930 121.333 120.400 0.006 0.000 2.126 194 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 194 D C 1.830 178.134 176.300 0.006 0.000 1.001 194 D CA 1.390 55.393 54.000 0.006 0.000 0.841 194 D CB -0.192 40.611 40.800 0.005 0.000 0.949 194 D HN 0.195 nan 8.370 nan 0.000 0.446 195 K N -0.019 120.385 120.400 0.007 0.000 2.103 195 K HA -0.133 4.186 4.320 -0.000 0.000 0.207 195 K C 0.964 177.575 176.600 0.019 0.000 1.048 195 K CA 1.711 58.007 56.287 0.014 0.000 0.930 195 K CB 0.093 32.607 32.500 0.023 0.000 0.716 195 K HN 0.294 nan 8.250 nan 0.000 0.444 196 G N -0.504 108.307 108.800 0.019 0.000 2.188 196 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.112 196 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.112 196 G C -0.781 174.137 174.900 0.030 0.000 1.048 196 G CA -0.210 44.903 45.100 0.021 0.000 0.720 196 G HN 0.119 nan 8.290 nan 0.000 0.487 197 V N 2.002 121.931 119.914 0.025 0.000 2.357 197 V HA 0.450 4.570 4.120 -0.000 0.000 0.284 197 V C 0.671 176.759 176.094 -0.011 0.000 1.018 197 V CA -0.815 61.504 62.300 0.031 0.000 0.841 197 V CB 1.332 33.178 31.823 0.038 0.000 0.991 197 V HN 0.506 nan 8.190 nan 0.000 0.437 198 Q N 4.470 124.261 119.800 -0.015 0.000 2.443 198 Q HA 0.621 4.961 4.340 -0.000 0.000 0.232 198 Q C -0.885 175.052 176.000 -0.104 0.000 1.026 198 Q CA -0.257 55.518 55.803 -0.047 0.000 0.924 198 Q CB 1.397 30.109 28.738 -0.043 0.000 1.256 198 Q HN 0.612 nan 8.270 nan 0.000 0.519 199 I N 1.149 121.634 120.570 -0.141 0.000 2.468 199 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 199 I C -0.601 175.290 176.117 -0.376 0.000 1.039 199 I CA -0.590 60.539 61.300 -0.284 0.000 1.074 199 I CB 1.722 39.568 38.000 -0.257 0.000 1.228 199 I HN 0.452 nan 8.210 nan 0.000 0.436 200 E N 5.139 125.049 120.200 -0.484 0.000 2.221 200 E HA 0.602 4.952 4.350 -0.000 0.000 0.268 200 E C -1.303 174.871 176.600 -0.711 0.000 0.933 200 E CA -0.604 55.540 56.400 -0.427 0.000 0.809 200 E CB 2.584 32.126 29.700 -0.263 0.000 1.190 200 E HN 0.208 nan 8.360 nan 0.000 0.406 201 F N 0.809 120.696 119.950 -0.106 0.000 2.546 201 F HA 0.481 5.007 4.527 -0.000 0.000 0.320 201 F C 0.107 175.850 175.800 -0.095 0.000 1.076 201 F CA -0.916 57.023 58.000 -0.102 0.000 0.928 201 F CB 1.289 40.242 39.000 -0.079 0.000 1.189 201 F HN 0.229 nan 8.300 nan 0.000 0.465 202 I N 0.469 121.093 120.570 0.090 0.000 2.957 202 I HA 0.586 4.756 4.170 -0.000 0.000 0.310 202 I C -0.544 175.604 176.117 0.051 0.000 1.063 202 I CA -0.470 60.848 61.300 0.030 0.000 1.033 202 I CB 2.520 40.497 38.000 -0.039 0.000 1.230 202 I HN 0.469 nan 8.210 nan 0.000 0.447 203 T N 5.059 119.636 114.554 0.038 0.000 2.841 203 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 203 T C -1.357 173.322 174.700 -0.035 0.000 0.991 203 T CA -0.303 61.790 62.100 -0.010 0.000 0.966 203 T CB 1.133 70.013 68.868 0.021 0.000 0.962 203 T HN 0.356 nan 8.240 nan 0.000 0.438 204 L N 3.741 124.874 121.223 -0.150 0.000 2.408 204 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 204 L C -1.159 175.543 176.870 -0.281 0.000 0.986 204 L CA -0.438 54.343 54.840 -0.099 0.000 0.820 204 L CB 1.515 43.572 42.059 -0.005 0.000 1.303 204 L HN 0.649 nan 8.230 nan 0.000 0.411 205 H N 3.807 122.948 119.070 0.118 0.000 2.524 205 H HA 0.517 5.073 4.556 -0.000 0.000 0.353 205 H C 0.305 175.715 175.328 0.136 0.000 1.136 205 H CA -0.003 56.102 56.048 0.095 0.000 1.193 205 H CB 2.391 32.177 29.762 0.039 0.000 1.558 205 H HN 0.567 nan 8.280 nan 0.000 0.515 206 V N 0.471 120.526 119.914 0.235 0.000 2.635 206 V HA 0.237 4.357 4.120 -0.000 0.000 0.233 206 V C 2.033 178.268 176.094 0.234 0.000 1.097 206 V CA 1.244 63.675 62.300 0.218 0.000 1.134 206 V CB -1.042 30.877 31.823 0.159 0.000 0.841 206 V HN 0.757 nan 8.190 nan 0.000 0.496 207 G N 0.607 109.525 108.800 0.197 0.000 2.564 207 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.216 207 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.216 207 G C 1.457 176.490 174.900 0.221 0.000 1.124 207 G CA 0.939 46.157 45.100 0.196 0.000 0.764 207 G HN 0.538 nan 8.290 nan 0.000 0.550 208 L N 0.680 122.044 121.223 0.235 0.000 2.261 208 L HA -0.059 4.281 4.340 -0.000 0.000 0.216 208 L C 3.050 180.189 176.870 0.447 0.000 1.114 208 L CA 0.645 55.652 54.840 0.278 0.000 0.777 208 L CB -0.871 41.243 42.059 0.092 0.000 0.910 208 L HN 0.306 nan 8.230 nan 0.000 0.440 209 G N 0.541 109.526 108.800 0.309 0.000 2.597 209 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.222 209 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.222 209 G C 1.616 176.460 174.900 -0.094 0.000 1.135 209 G CA 1.695 46.788 45.100 -0.011 0.000 0.759 209 G HN 0.458 nan 8.290 nan 0.000 0.595 210 T N -1.740 112.812 114.554 -0.003 0.000 3.118 210 T HA 0.022 4.371 4.350 -0.000 0.000 0.269 210 T C 1.643 176.281 174.700 -0.103 0.000 1.166 210 T CA 0.848 62.900 62.100 -0.079 0.000 1.073 210 T CB -0.474 68.351 68.868 -0.071 0.000 0.884 210 T HN 0.178 nan 8.240 nan 0.000 0.550 211 F N 0.907 120.833 119.950 -0.039 0.000 2.727 211 F HA 0.445 4.972 4.527 -0.000 0.000 0.302 211 F C 1.723 177.525 175.800 0.003 0.000 1.097 211 F CA -0.672 57.330 58.000 0.003 0.000 1.330 211 F CB 0.124 39.157 39.000 0.056 0.000 1.084 211 F HN -0.034 nan 8.300 nan 0.000 0.578 225 H N 1.316 120.370 119.070 -0.026 0.000 3.220 225 H HA 0.636 5.191 4.556 -0.000 0.000 0.225 225 H C -0.023 175.355 175.328 0.085 0.000 1.869 225 H CA 0.547 56.618 56.048 0.039 0.000 1.428 225 H CB -0.579 29.212 29.762 0.047 0.000 1.792 225 H HN 0.378 nan 8.280 nan 0.000 0.595 226 A N 1.391 124.309 122.820 0.164 0.000 2.299 226 A HA 0.520 4.839 4.320 -0.000 0.000 0.332 226 A C -0.025 177.830 177.584 0.452 0.000 1.131 226 A CA -0.957 51.245 52.037 0.276 0.000 0.844 226 A CB 1.046 20.204 19.000 0.264 0.000 1.251 226 A HN 0.537 nan 8.150 nan 0.000 0.486 227 E N -0.485 119.963 120.200 0.413 0.000 2.283 227 E HA 0.488 4.838 4.350 -0.000 0.000 0.267 227 E C -1.439 175.406 176.600 0.409 0.000 1.045 227 E CA -0.094 56.537 56.400 0.385 0.000 0.884 227 E CB 1.358 31.203 29.700 0.242 0.000 1.106 227 E HN 0.451 nan 8.360 nan 0.000 0.408 228 F N 2.947 122.935 119.950 0.063 0.000 2.449 228 F HA 0.358 4.884 4.527 -0.000 0.000 0.342 228 F C -1.170 174.548 175.800 -0.137 0.000 1.127 228 F CA -0.750 57.052 58.000 -0.329 0.000 0.975 228 F CB 0.586 39.185 39.000 -0.668 0.000 1.146 228 F HN 0.419 nan 8.300 nan 0.000 0.444 229 Y N 2.465 122.441 120.300 -0.541 0.000 2.602 229 Y HA 0.819 5.369 4.550 -0.000 0.000 0.330 229 Y C -1.450 174.251 175.900 -0.332 0.000 1.114 229 Y CA -1.328 56.605 58.100 -0.279 0.000 1.182 229 Y CB 1.207 39.549 38.460 -0.196 0.000 1.305 229 Y HN 0.578 nan 8.280 nan 0.000 0.502 230 Q N 2.796 122.654 119.800 0.096 0.000 2.313 230 Q HA 0.359 4.699 4.340 -0.000 0.000 0.255 230 Q C -1.728 174.349 176.000 0.129 0.000 0.944 230 Q CA -0.639 55.205 55.803 0.068 0.000 0.881 230 Q CB 2.905 31.708 28.738 0.110 0.000 1.375 230 Q HN 0.920 nan 8.270 nan 0.000 0.422 231 M N 2.243 121.919 119.600 0.127 0.000 2.311 231 M HA 0.504 4.983 4.480 -0.000 0.000 0.325 231 M C -0.489 175.836 176.300 0.041 0.000 1.061 231 M CA -0.409 54.930 55.300 0.064 0.000 0.957 231 M CB 1.693 34.320 32.600 0.045 0.000 1.646 231 M HN 0.731 nan 8.290 nan 0.000 0.434 232 S N 2.176 117.889 115.700 0.021 0.000 2.652 232 S HA 0.219 4.689 4.470 -0.000 0.000 0.270 232 S C 0.720 175.323 174.600 0.005 0.000 1.243 232 S CA -0.293 57.915 58.200 0.014 0.000 0.999 232 S CB 1.512 64.719 63.200 0.012 0.000 0.973 232 S HN 0.879 nan 8.310 nan 0.000 0.544 233 E N 1.225 121.427 120.200 0.003 0.000 2.038 233 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 233 E C 1.499 178.100 176.600 0.001 0.000 1.000 233 E CA 2.247 58.649 56.400 0.003 0.000 0.803 233 E CB -0.513 29.186 29.700 -0.002 0.000 0.750 233 E HN 0.804 nan 8.360 nan 0.000 0.448 234 E N -0.247 119.952 120.200 -0.002 0.000 2.031 234 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 234 E C 2.254 178.847 176.600 -0.011 0.000 0.994 234 E CA 1.839 58.237 56.400 -0.003 0.000 0.800 234 E CB -0.824 28.876 29.700 0.000 0.000 0.752 234 E HN 0.229 nan 8.360 nan 0.000 0.447 235 T N 0.805 115.348 114.554 -0.018 0.000 2.635 235 T HA -0.251 4.098 4.350 -0.000 0.000 0.267 235 T C 1.936 176.589 174.700 -0.079 0.000 1.040 235 T CA 1.773 63.842 62.100 -0.052 0.000 1.156 235 T CB -0.585 68.251 68.868 -0.053 0.000 0.863 235 T HN 0.325 nan 8.240 nan 0.000 0.430 236 A N 1.629 124.422 122.820 -0.044 0.000 1.859 236 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 236 A C 2.688 180.295 177.584 0.038 0.000 1.198 236 A CA 2.386 54.426 52.037 0.004 0.000 0.629 236 A CB -1.426 17.599 19.000 0.042 0.000 0.830 236 A HN 0.546 nan 8.150 nan 0.000 0.446 237 A N -0.202 122.633 122.820 0.024 0.000 1.884 237 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 237 A C 2.585 180.183 177.584 0.023 0.000 1.197 237 A CA 3.082 55.136 52.037 0.028 0.000 0.637 237 A CB -1.349 17.660 19.000 0.014 0.000 0.827 237 A HN 1.343 nan 8.150 nan 0.000 0.450 238 A N -0.448 122.370 122.820 -0.004 0.000 1.892 238 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 238 A C 2.192 179.767 177.584 -0.016 0.000 1.188 238 A CA 1.754 53.781 52.037 -0.017 0.000 0.631 238 A CB -0.724 18.252 19.000 -0.041 0.000 0.822 238 A HN 0.533 nan 8.150 nan 0.000 0.447 239 L N -0.359 120.836 121.223 -0.047 0.000 2.141 239 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 239 L C 2.255 179.215 176.870 0.150 0.000 1.094 239 L CA 1.035 55.852 54.840 -0.039 0.000 0.763 239 L CB -0.713 41.128 42.059 -0.363 0.000 0.908 239 L HN 0.417 nan 8.230 nan 0.000 0.437 240 N N 0.046 118.854 118.700 0.181 0.000 2.142 240 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 240 N C 1.805 177.370 175.510 0.091 0.000 1.023 240 N CA 0.912 54.061 53.050 0.166 0.000 0.852 240 N CB -0.079 38.482 38.487 0.124 0.000 0.998 240 N HN 0.246 nan 8.380 nan 0.000 0.424 241 K N 1.244 121.680 120.400 0.060 0.000 2.001 241 K HA -0.077 4.242 4.320 -0.000 0.000 0.214 241 K C 2.184 178.809 176.600 0.041 0.000 1.050 241 K CA 0.730 57.040 56.287 0.039 0.000 0.934 241 K CB -0.930 31.585 32.500 0.024 0.000 0.718 241 K HN 0.001 nan 8.250 nan 0.000 0.443 242 V N 1.334 121.273 119.914 0.041 0.000 2.317 242 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 242 V C 2.557 178.684 176.094 0.055 0.000 1.065 242 V CA 2.038 64.362 62.300 0.041 0.000 1.049 242 V CB -0.517 31.326 31.823 0.033 0.000 0.651 242 V HN 0.245 nan 8.190 nan 0.000 0.450 243 R N 0.076 120.624 120.500 0.081 0.000 2.075 243 R HA -0.111 4.228 4.340 -0.000 0.000 0.232 243 R C 2.198 178.526 176.300 0.047 0.000 1.126 243 R CA 1.611 57.757 56.100 0.077 0.000 0.963 243 R CB -0.458 29.903 30.300 0.102 0.000 0.858 243 R HN 0.669 nan 8.270 nan 0.000 0.435 244 E N -0.045 120.180 120.200 0.042 0.000 2.012 244 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 244 E C 1.146 177.759 176.600 0.022 0.000 1.007 244 E CA 1.524 57.941 56.400 0.027 0.000 0.816 244 E CB -0.198 29.517 29.700 0.025 0.000 0.762 244 E HN 0.298 nan 8.360 nan 0.000 0.451 245 N N 0.263 118.977 118.700 0.023 0.000 2.680 245 N HA -0.031 4.709 4.740 -0.000 0.000 0.197 245 N C 0.341 175.862 175.510 0.018 0.000 1.288 245 N CA 1.071 54.132 53.050 0.018 0.000 0.924 245 N CB -0.144 38.353 38.487 0.018 0.000 1.025 245 N HN 0.334 nan 8.380 nan 0.000 0.447 246 G N -0.672 108.140 108.800 0.020 0.000 2.323 246 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.292 246 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.292 246 G C 0.480 175.391 174.900 0.019 0.000 1.040 246 G CA 0.334 45.444 45.100 0.018 0.000 0.942 246 G HN 0.648 nan 8.290 nan 0.000 0.506 247 G N -1.234 107.582 108.800 0.027 0.000 2.613 247 G HA2 0.732 4.691 3.960 -0.000 0.000 0.303 247 G HA3 0.732 4.691 3.960 -0.000 0.000 0.303 247 G C -0.043 174.877 174.900 0.033 0.000 1.312 247 G CA -1.074 44.043 45.100 0.029 0.000 1.036 247 G HN 0.488 nan 8.290 nan 0.000 0.513 248 R N -1.097 119.423 120.500 0.033 0.000 2.589 248 R HA 0.515 4.855 4.340 -0.000 0.000 0.293 248 R C -0.787 175.539 176.300 0.043 0.000 0.963 248 R CA -0.604 55.514 56.100 0.030 0.000 0.905 248 R CB 2.165 32.465 30.300 -0.001 0.000 1.144 248 R HN 0.320 nan 8.270 nan 0.000 0.459 249 I N 3.740 124.337 120.570 0.045 0.000 2.354 249 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 249 I C -0.829 175.305 176.117 0.028 0.000 0.989 249 I CA -0.690 60.633 61.300 0.038 0.000 1.188 249 I CB 1.428 39.465 38.000 0.062 0.000 1.342 249 I HN 0.346 nan 8.210 nan 0.000 0.457 250 I N 5.461 126.052 120.570 0.035 0.000 2.466 250 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 250 I C 0.010 176.126 176.117 -0.001 0.000 1.026 250 I CA -0.203 61.121 61.300 0.040 0.000 1.078 250 I CB 2.074 40.163 38.000 0.149 0.000 1.249 250 I HN 0.463 nan 8.210 nan 0.000 0.429 251 S N 5.009 120.693 115.700 -0.027 0.000 2.499 251 S HA 0.608 5.078 4.470 -0.000 0.000 0.279 251 S C -0.189 174.371 174.600 -0.067 0.000 1.219 251 S CA -0.736 57.425 58.200 -0.065 0.000 1.062 251 S CB 1.372 64.542 63.200 -0.051 0.000 0.978 251 S HN 0.304 nan 8.310 nan 0.000 0.489 252 V N 2.799 122.640 119.914 -0.121 0.000 2.192 252 V HA 0.695 4.814 4.120 -0.000 0.000 0.264 252 V C 0.631 176.650 176.094 -0.125 0.000 1.155 252 V CA -0.042 62.178 62.300 -0.133 0.000 1.005 252 V CB -0.135 31.502 31.823 -0.311 0.000 1.201 252 V HN 1.166 nan 8.190 nan 0.000 0.468 253 G N 0.939 109.685 108.800 -0.089 0.000 2.152 253 G HA2 0.311 4.271 3.960 -0.000 0.000 0.290 253 G HA3 0.311 4.271 3.960 -0.000 0.000 0.290 253 G C 0.362 175.227 174.900 -0.059 0.000 1.307 253 G CA 0.014 45.069 45.100 -0.075 0.000 1.289 253 G HN 0.349 nan 8.290 nan 0.000 0.612 254 T N 0.749 115.271 114.554 -0.054 0.000 2.869 254 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 254 T C 1.966 176.636 174.700 -0.049 0.000 1.082 254 T CA 2.110 64.193 62.100 -0.028 0.000 1.123 254 T CB 0.138 68.997 68.868 -0.015 0.000 0.856 254 T HN 0.515 nan 8.240 nan 0.000 0.499 255 T N 0.677 115.201 114.554 -0.050 0.000 3.238 255 T HA 0.050 4.400 4.350 -0.000 0.000 0.242 255 T C 2.214 176.887 174.700 -0.045 0.000 0.980 255 T CA 0.819 62.892 62.100 -0.046 0.000 1.235 255 T CB -0.514 68.337 68.868 -0.029 0.000 1.069 255 T HN 0.459 nan 8.240 nan 0.000 0.407 256 S N 0.997 116.669 115.700 -0.046 0.000 2.434 256 S HA -0.235 4.235 4.470 -0.000 0.000 0.243 256 S C 1.874 176.437 174.600 -0.060 0.000 1.045 256 S CA 2.407 60.572 58.200 -0.057 0.000 1.019 256 S CB -1.406 61.753 63.200 -0.068 0.000 0.811 256 S HN 0.558 nan 8.310 nan 0.000 0.485 257 T N 1.893 116.421 114.554 -0.044 0.000 2.803 257 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 257 T C 1.934 176.626 174.700 -0.014 0.000 1.052 257 T CA 1.607 63.702 62.100 -0.009 0.000 1.136 257 T CB -0.296 68.580 68.868 0.014 0.000 0.864 257 T HN 0.561 nan 8.240 nan 0.000 0.467 258 R N 0.281 120.747 120.500 -0.057 0.000 2.090 258 R HA -0.008 4.331 4.340 -0.000 0.000 0.228 258 R C 2.757 178.983 176.300 -0.124 0.000 1.110 258 R CA 1.316 57.358 56.100 -0.097 0.000 0.973 258 R CB -0.528 29.716 30.300 -0.093 0.000 0.869 258 R HN 0.315 nan 8.270 nan 0.000 0.440 259 T N 2.005 116.472 114.554 -0.144 0.000 2.595 259 T HA -0.139 4.211 4.350 -0.000 0.000 0.264 259 T C 1.928 176.478 174.700 -0.251 0.000 1.058 259 T CA 1.159 63.081 62.100 -0.297 0.000 1.166 259 T CB -0.288 68.443 68.868 -0.228 0.000 0.863 259 T HN 0.098 nan 8.240 nan 0.000 0.415 260 L N 0.594 121.752 121.223 -0.108 0.000 1.978 260 L HA -0.209 4.130 4.340 -0.000 0.000 0.218 260 L C 2.878 179.826 176.870 0.131 0.000 1.075 260 L CA 1.673 56.538 54.840 0.042 0.000 0.767 260 L CB -0.668 41.423 42.059 0.053 0.000 0.890 260 L HN 0.230 nan 8.230 nan 0.000 0.434 261 E N -0.062 120.186 120.200 0.080 0.000 2.070 261 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 261 E C 2.071 178.692 176.600 0.035 0.000 1.004 261 E CA 2.073 58.523 56.400 0.083 0.000 0.805 261 E CB -0.438 29.251 29.700 -0.017 0.000 0.744 261 E HN 0.337 nan 8.360 nan 0.000 0.451 262 T N 0.744 115.265 114.554 -0.055 0.000 2.635 262 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 262 T C 1.945 176.632 174.700 -0.022 0.000 1.040 262 T CA 1.673 63.735 62.100 -0.063 0.000 1.156 262 T CB -0.359 68.402 68.868 -0.178 0.000 0.863 262 T HN 0.135 nan 8.240 nan 0.000 0.430 263 I N 1.284 121.808 120.570 -0.076 0.000 2.052 263 I HA -0.251 3.919 4.170 -0.000 0.000 0.235 263 I C 2.930 179.107 176.117 0.100 0.000 1.046 263 I CA 1.521 62.840 61.300 0.031 0.000 1.308 263 I CB -0.691 37.339 38.000 0.051 0.000 1.031 263 I HN 0.203 nan 8.210 nan 0.000 0.395 264 A N 0.910 123.736 122.820 0.010 0.000 2.131 264 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 264 A C 2.321 179.881 177.584 -0.040 0.000 1.158 264 A CA 1.819 53.734 52.037 -0.203 0.000 0.665 264 A CB -1.358 17.366 19.000 -0.459 0.000 0.795 264 A HN 0.590 nan 8.150 nan 0.000 0.460 265 G N -0.218 108.604 108.800 0.036 0.000 2.402 265 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.216 265 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.216 265 G C 1.130 176.051 174.900 0.036 0.000 1.162 265 G CA 0.776 45.900 45.100 0.040 0.000 0.777 265 G HN 0.692 nan 8.290 nan 0.000 0.539 266 E N -0.161 120.096 120.200 0.095 0.000 2.368 266 E HA 0.167 4.517 4.350 -0.000 0.000 0.188 266 E C 0.024 176.462 176.600 -0.269 0.000 1.061 266 E CA 0.003 56.389 56.400 -0.023 0.000 0.933 266 E CB 0.166 29.868 29.700 0.003 0.000 1.091 266 E HN 0.611 nan 8.360 nan 0.000 0.458 267 H N -0.493 118.548 119.070 -0.050 0.000 3.474 267 H HA 0.070 4.625 4.556 -0.000 0.000 0.259 267 H C -1.138 174.137 175.328 -0.089 0.000 1.164 267 H CA -0.640 55.373 56.048 -0.059 0.000 1.078 267 H CB 0.530 30.255 29.762 -0.061 0.000 1.957 267 H HN -0.018 nan 8.280 nan 0.000 0.765 268 D N 1.290 121.686 120.400 -0.007 0.000 3.908 268 D HA -0.129 4.511 4.640 -0.000 0.000 0.237 268 D C 1.430 177.675 176.300 -0.092 0.000 1.091 268 D CA 1.491 55.462 54.000 -0.048 0.000 1.147 268 D CB -0.990 39.787 40.800 -0.040 0.000 0.857 268 D HN 0.772 nan 8.370 nan 0.000 0.410 269 G N 2.623 111.337 108.800 -0.142 0.000 2.249 269 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.273 269 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.273 269 G C 0.402 175.060 174.900 -0.402 0.000 0.995 269 G CA 1.388 46.347 45.100 -0.234 0.000 0.671 269 G HN 0.782 nan 8.290 nan 0.000 0.539 270 Q N -0.956 118.644 119.800 -0.334 0.000 2.266 270 Q HA 0.688 5.028 4.340 -0.000 0.000 0.261 270 Q C -0.624 175.084 176.000 -0.487 0.000 0.985 270 Q CA -0.959 54.637 55.803 -0.344 0.000 0.873 270 Q CB 0.712 29.385 28.738 -0.109 0.000 1.306 270 Q HN 0.183 nan 8.270 nan 0.000 0.447 271 F N 1.873 121.784 119.950 -0.066 0.000 2.422 271 F HA 0.538 5.065 4.527 -0.000 0.000 0.333 271 F C 0.285 175.976 175.800 -0.183 0.000 1.095 271 F CA -0.626 57.292 58.000 -0.136 0.000 1.038 271 F CB 1.279 40.227 39.000 -0.087 0.000 1.156 271 F HN 0.187 nan 8.300 nan 0.000 0.483 272 K N 1.432 121.767 120.400 -0.107 0.000 2.508 272 K HA 0.643 4.963 4.320 -0.000 0.000 0.260 272 K C -0.818 175.744 176.600 -0.064 0.000 0.949 272 K CA -0.969 55.236 56.287 -0.136 0.000 0.834 272 K CB 2.238 34.548 32.500 -0.317 0.000 1.365 272 K HN 0.671 nan 8.250 nan 0.000 0.437 273 A N 1.247 124.059 122.820 -0.013 0.000 2.507 273 A HA 0.459 4.779 4.320 -0.000 0.000 0.235 273 A C 0.042 177.644 177.584 0.029 0.000 1.070 273 A CA 0.624 52.669 52.037 0.013 0.000 0.768 273 A CB -0.163 18.846 19.000 0.014 0.000 1.011 273 A HN 0.880 nan 8.150 nan 0.000 0.502 274 S N -0.680 115.057 115.700 0.062 0.000 2.707 274 S HA 0.643 5.112 4.470 -0.000 0.000 0.270 274 S C -0.769 173.865 174.600 0.056 0.000 1.031 274 S CA -0.244 58.009 58.200 0.088 0.000 0.866 274 S CB 0.264 63.557 63.200 0.154 0.000 1.114 274 S HN 2.408 nan 8.310 nan 0.000 0.465 275 S N -0.546 115.087 115.700 -0.111 0.000 2.547 275 S HA 1.005 5.474 4.470 -0.000 0.000 0.270 275 S C -0.095 173.917 174.600 -0.981 0.000 1.150 275 S CA -0.243 57.592 58.200 -0.609 0.000 0.850 275 S CB 0.987 64.053 63.200 -0.223 0.000 1.118 275 S HN 2.621 nan 8.310 nan 0.000 0.461 276 G N -0.108 107.399 108.800 -2.156 0.000 2.317 276 G HA2 0.411 4.371 3.960 -0.000 0.000 0.293 276 G HA3 0.411 4.371 3.960 -0.000 0.000 0.293 276 G C -2.356 171.572 174.900 -1.620 0.000 1.287 276 G CA -0.995 43.209 45.100 -1.492 0.000 0.850 276 G HN 0.713 nan 8.290 nan 0.000 0.515 277 W N 0.567 121.678 121.300 -0.315 0.000 2.351 277 W HA 0.577 5.237 4.660 -0.000 0.000 0.311 277 W C 0.607 177.234 176.519 0.181 0.000 1.168 277 W CA -0.209 57.128 57.345 -0.014 0.000 1.200 277 W CB 1.931 31.448 29.460 0.095 0.000 1.221 277 W HN 0.510 nan 8.180 nan 0.000 0.519 278 T N 1.459 116.287 114.554 0.458 0.000 2.771 278 T HA 0.390 4.740 4.350 -0.000 0.000 0.281 278 T C 0.276 175.125 174.700 0.248 0.000 0.982 278 T CA -0.383 61.919 62.100 0.338 0.000 0.978 278 T CB 0.896 69.913 68.868 0.248 0.000 0.930 278 T HN 0.394 nan 8.240 nan 0.000 0.447 279 S N 4.046 119.858 115.700 0.187 0.000 2.817 279 S HA 0.284 4.753 4.470 -0.000 0.000 0.262 279 S C 0.546 175.219 174.600 0.120 0.000 1.051 279 S CA -0.555 57.735 58.200 0.149 0.000 1.185 279 S CB -0.129 63.154 63.200 0.138 0.000 1.152 279 S HN 0.866 nan 8.310 nan 0.000 0.653 280 I N 2.251 122.872 120.570 0.086 0.000 2.880 280 I HA 0.024 4.194 4.170 -0.000 0.000 0.296 280 I C -0.766 175.396 176.117 0.075 0.000 1.220 280 I CA 0.498 61.830 61.300 0.052 0.000 1.435 280 I CB 0.373 38.350 38.000 -0.037 0.000 1.339 280 I HN 0.242 nan 8.210 nan 0.000 0.583 281 F N 8.591 128.492 119.950 -0.083 0.000 2.513 281 F HA 0.531 5.058 4.527 -0.000 0.000 0.358 281 F C -0.739 174.986 175.800 -0.124 0.000 1.118 281 F CA -0.758 57.193 58.000 -0.081 0.000 1.037 281 F CB 0.541 39.517 39.000 -0.041 0.000 1.276 281 F HN 0.187 nan 8.300 nan 0.000 0.446 282 I N 6.442 126.686 120.570 -0.544 0.000 2.472 282 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 282 I C -1.036 174.775 176.117 -0.509 0.000 1.016 282 I CA -0.636 60.322 61.300 -0.569 0.000 1.348 282 I CB 1.243 38.827 38.000 -0.693 0.000 1.417 282 I HN 0.666 nan 8.210 nan 0.000 0.521 283 Y N 6.807 126.906 120.300 -0.336 0.000 2.558 283 Y HA 0.367 4.917 4.550 -0.000 0.000 0.333 283 Y C -2.696 173.206 175.900 0.004 0.000 1.125 283 Y CA -2.237 55.734 58.100 -0.214 0.000 1.039 283 Y CB 2.163 40.596 38.460 -0.046 0.000 1.331 283 Y HN 0.362 nan 8.280 nan 0.000 0.456 284 P HA 0.023 nan 4.420 nan 0.000 0.262 284 P C 0.447 177.890 177.300 0.240 0.000 1.151 284 P CA 3.348 66.423 63.100 -0.041 0.000 0.757 284 P CB 0.320 31.909 31.700 -0.185 0.000 0.754 285 G N 2.203 111.120 108.800 0.195 0.000 2.349 285 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.213 285 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.213 285 G C -0.030 174.955 174.900 0.141 0.000 1.044 285 G CA -0.152 45.056 45.100 0.179 0.000 0.633 285 G HN 0.600 nan 8.290 nan 0.000 0.506 286 Y N 3.314 123.641 120.300 0.045 0.000 2.717 286 Y HA 0.405 4.955 4.550 -0.000 0.000 0.330 286 Y C 0.615 176.455 175.900 -0.099 0.000 1.217 286 Y CA 0.790 58.846 58.100 -0.074 0.000 1.506 286 Y CB 0.597 38.934 38.460 -0.204 0.000 1.268 286 Y HN 0.316 nan 8.280 nan 0.000 0.561 287 E N 7.373 127.099 120.200 -0.791 0.000 2.081 287 E HA 0.170 4.520 4.350 -0.000 0.000 0.281 287 E C -1.202 175.024 176.600 -0.623 0.000 0.986 287 E CA -0.600 55.530 56.400 -0.450 0.000 0.796 287 E CB 0.211 29.738 29.700 -0.288 0.000 1.085 287 E HN 0.624 nan 8.360 nan 0.000 0.398 288 F N 3.609 123.524 119.950 -0.057 0.000 2.572 288 F HA 0.025 4.552 4.527 -0.000 0.000 0.370 288 F C 1.495 177.312 175.800 0.028 0.000 1.103 288 F CA 0.692 58.802 58.000 0.184 0.000 1.286 288 F CB 0.687 39.790 39.000 0.172 0.000 1.105 288 F HN 0.476 nan 8.300 nan 0.000 0.583 289 K N 1.607 122.119 120.400 0.187 0.000 2.517 289 K HA 0.370 4.689 4.320 -0.000 0.000 0.210 289 K C 0.855 177.504 176.600 0.081 0.000 1.166 289 K CA 0.378 56.705 56.287 0.067 0.000 1.030 289 K CB 1.010 33.492 32.500 -0.032 0.000 0.974 289 K HN 0.622 nan 8.250 nan 0.000 0.585 290 A N 1.804 124.751 122.820 0.212 0.000 2.011 290 A HA 0.297 4.617 4.320 -0.000 0.000 0.204 290 A C 0.966 178.733 177.584 0.305 0.000 1.520 290 A CA -0.140 52.075 52.037 0.297 0.000 0.819 290 A CB -0.027 19.192 19.000 0.365 0.000 1.087 290 A HN 0.264 nan 8.150 nan 0.000 0.526 291 I N -3.090 117.636 120.570 0.259 0.000 2.677 291 I HA 0.474 4.644 4.170 -0.000 0.000 0.305 291 I C -0.362 175.794 176.117 0.065 0.000 0.988 291 I CA -0.547 60.835 61.300 0.137 0.000 1.260 291 I CB 1.142 39.188 38.000 0.077 0.000 1.410 291 I HN 0.047 nan 8.210 nan 0.000 0.523 292 D N 2.425 122.831 120.400 0.011 0.000 2.423 292 D HA 0.271 4.911 4.640 -0.000 0.000 0.212 292 D C 0.571 176.817 176.300 -0.089 0.000 1.060 292 D CA 0.435 54.423 54.000 -0.019 0.000 0.872 292 D CB 1.350 42.152 40.800 0.003 0.000 1.012 292 D HN 0.839 nan 8.370 nan 0.000 0.503 293 G N 0.657 109.396 108.800 -0.102 0.000 2.646 293 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 293 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 293 G C -1.143 173.689 174.900 -0.115 0.000 1.445 293 G CA -0.722 44.293 45.100 -0.142 0.000 0.814 293 G HN 0.006 nan 8.290 nan 0.000 0.495 294 M N -0.758 118.764 119.600 -0.130 0.000 2.667 294 M HA 0.812 5.292 4.480 -0.000 0.000 0.286 294 M C -1.621 174.631 176.300 -0.079 0.000 1.270 294 M CA -1.056 54.190 55.300 -0.090 0.000 0.826 294 M CB 2.602 35.136 32.600 -0.110 0.000 1.743 294 M HN 0.273 nan 8.290 nan 0.000 0.460 295 I N 0.907 121.448 120.570 -0.048 0.000 2.466 295 I HA 0.496 4.666 4.170 -0.000 0.000 0.279 295 I C -0.545 175.505 176.117 -0.112 0.000 1.033 295 I CA -0.075 61.198 61.300 -0.046 0.000 1.123 295 I CB 1.863 39.924 38.000 0.102 0.000 1.237 295 I HN 0.950 nan 8.210 nan 0.000 0.460 296 T N 4.090 118.534 114.554 -0.184 0.000 2.564 296 T HA 0.503 4.853 4.350 -0.000 0.000 0.265 296 T C -0.777 173.726 174.700 -0.328 0.000 0.908 296 T CA -0.465 61.517 62.100 -0.198 0.000 1.166 296 T CB 1.179 69.996 68.868 -0.086 0.000 1.497 296 T HN 0.449 nan 8.240 nan 0.000 0.484 297 N N -0.451 118.039 118.700 -0.349 0.000 2.741 297 N HA 0.532 5.272 4.740 -0.000 0.000 0.310 297 N C -1.236 173.817 175.510 -0.761 0.000 1.295 297 N CA -0.476 52.261 53.050 -0.521 0.000 0.893 297 N CB 0.263 38.551 38.487 -0.332 0.000 1.247 297 N HN 0.410 nan 8.380 nan 0.000 0.596 298 F N 0.086 119.742 119.950 -0.490 0.000 2.379 298 F HA 0.360 4.887 4.527 -0.000 0.000 0.332 298 F C 1.136 176.883 175.800 -0.089 0.000 1.096 298 F CA -0.170 57.639 58.000 -0.319 0.000 1.105 298 F CB 0.649 39.101 39.000 -0.912 0.000 1.189 298 F HN 0.119 nan 8.300 nan 0.000 0.515 299 H N 1.030 120.579 119.070 0.799 0.000 2.869 299 H HA 0.424 4.980 4.556 -0.000 0.000 0.342 299 H C -0.713 175.009 175.328 0.657 0.000 1.250 299 H CA -0.953 55.507 56.048 0.686 0.000 1.217 299 H CB 1.388 31.395 29.762 0.407 0.000 1.917 299 H HN 0.213 nan 8.280 nan 0.000 0.586 300 L N 2.024 123.593 121.223 0.577 0.000 2.483 300 L HA 0.104 4.444 4.340 -0.000 0.000 0.276 300 L C -1.723 175.303 176.870 0.261 0.000 1.213 300 L CA -1.660 53.328 54.840 0.247 0.000 0.843 300 L CB -0.668 41.425 42.059 0.058 0.000 1.107 300 L HN 0.371 nan 8.230 nan 0.000 0.487 301 P HA 0.025 nan 4.420 nan 0.000 0.235 301 P C -0.086 177.292 177.300 0.130 0.000 1.670 301 P CA 0.586 63.699 63.100 0.021 0.000 1.017 301 P CB -0.042 31.334 31.700 -0.539 0.000 1.945 302 K N -2.863 117.663 120.400 0.211 0.000 3.208 302 K HA -0.048 4.272 4.320 -0.000 0.000 0.188 302 K C 0.670 177.358 176.600 0.147 0.000 1.059 302 K CA 0.160 56.565 56.287 0.197 0.000 0.879 302 K CB -1.130 31.460 32.500 0.150 0.000 1.993 302 K HN 0.349 nan 8.250 nan 0.000 0.713 303 S N 0.719 116.498 115.700 0.131 0.000 2.731 303 S HA -0.026 4.443 4.470 -0.000 0.000 0.249 303 S C 1.159 175.795 174.600 0.061 0.000 1.390 303 S CA 0.402 58.667 58.200 0.109 0.000 0.964 303 S CB 0.339 63.625 63.200 0.145 0.000 0.965 303 S HN 0.277 nan 8.310 nan 0.000 0.579 304 S N -0.361 115.356 115.700 0.027 0.000 2.556 304 S HA 0.205 4.675 4.470 -0.000 0.000 0.216 304 S C 1.272 175.765 174.600 -0.178 0.000 0.970 304 S CA -0.383 57.798 58.200 -0.032 0.000 0.912 304 S CB -0.252 63.003 63.200 0.092 0.000 0.790 304 S HN 0.474 nan 8.310 nan 0.000 0.504 305 L N 1.515 122.639 121.223 -0.165 0.000 2.162 305 L HA 0.140 4.480 4.340 -0.000 0.000 0.205 305 L C 2.217 178.998 176.870 -0.148 0.000 1.086 305 L CA 1.057 55.757 54.840 -0.234 0.000 0.778 305 L CB -1.451 40.288 42.059 -0.533 0.000 0.928 305 L HN 0.351 nan 8.230 nan 0.000 0.446 306 I N -1.912 118.602 120.570 -0.094 0.000 2.248 306 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 306 I C 2.524 178.441 176.117 -0.332 0.000 1.107 306 I CA 1.638 62.850 61.300 -0.145 0.000 1.373 306 I CB -0.975 36.962 38.000 -0.105 0.000 1.055 306 I HN 0.091 nan 8.210 nan 0.000 0.418 307 M N 0.205 119.443 119.600 -0.603 0.000 2.117 307 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 307 M C 2.384 178.379 176.300 -0.508 0.000 1.065 307 M CA 1.799 56.535 55.300 -0.940 0.000 1.114 307 M CB -0.420 31.591 32.600 -0.981 0.000 1.361 307 M HN 0.408 nan 8.290 nan 0.000 0.408 308 L N 0.260 121.258 121.223 -0.374 0.000 1.933 308 L HA -0.251 4.089 4.340 -0.000 0.000 0.220 308 L C 2.368 179.192 176.870 -0.077 0.000 1.078 308 L CA 1.634 56.338 54.840 -0.226 0.000 0.773 308 L CB -0.380 41.559 42.059 -0.200 0.000 0.890 308 L HN 0.060 nan 8.230 nan 0.000 0.434 309 V N -0.421 119.448 119.914 -0.075 0.000 2.250 309 V HA -0.377 3.743 4.120 -0.000 0.000 0.250 309 V C 2.657 178.725 176.094 -0.043 0.000 1.060 309 V CA 2.216 64.492 62.300 -0.041 0.000 1.030 309 V CB -0.958 30.872 31.823 0.013 0.000 0.643 309 V HN 0.522 nan 8.190 nan 0.000 0.445 310 S N -0.397 115.258 115.700 -0.075 0.000 2.392 310 S HA -0.258 4.212 4.470 -0.000 0.000 0.232 310 S C 2.118 176.715 174.600 -0.005 0.000 1.041 310 S CA 1.578 59.759 58.200 -0.031 0.000 1.026 310 S CB -0.504 62.692 63.200 -0.007 0.000 0.845 310 S HN 0.708 nan 8.310 nan 0.000 0.465 311 A N 0.485 123.307 122.820 0.004 0.000 2.015 311 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 311 A C 2.010 179.754 177.584 0.266 0.000 1.163 311 A CA 1.045 53.172 52.037 0.151 0.000 0.646 311 A CB -0.434 18.690 19.000 0.206 0.000 0.806 311 A HN 0.444 nan 8.150 nan 0.000 0.448 312 L N -0.788 120.500 121.223 0.108 0.000 2.023 312 L HA 0.138 4.478 4.340 -0.000 0.000 0.205 312 L C 2.254 179.016 176.870 -0.180 0.000 1.073 312 L CA 2.390 57.092 54.840 -0.230 0.000 0.745 312 L CB -0.593 41.182 42.059 -0.472 0.000 0.900 312 L HN 0.279 nan 8.230 nan 0.000 0.435 313 A N -1.631 121.118 122.820 -0.117 0.000 2.431 313 A HA 0.614 4.934 4.320 -0.000 0.000 0.239 313 A C 0.846 178.397 177.584 -0.055 0.000 1.230 313 A CA 0.351 52.324 52.037 -0.107 0.000 0.928 313 A CB -0.519 18.423 19.000 -0.098 0.000 1.006 313 A HN 0.765 nan 8.150 nan 0.000 0.520 314 G N -0.596 108.192 108.800 -0.020 0.000 2.784 314 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 314 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 314 G C 0.302 175.216 174.900 0.023 0.000 1.156 314 G CA -0.018 45.085 45.100 0.004 0.000 0.757 314 G HN 0.382 nan 8.290 nan 0.000 0.642 315 R N 0.485 121.011 120.500 0.043 0.000 2.096 315 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 315 R C 2.218 178.527 176.300 0.015 0.000 1.127 315 R CA 2.044 58.183 56.100 0.065 0.000 0.968 315 R CB -0.138 30.186 30.300 0.041 0.000 0.861 315 R HN 0.701 nan 8.270 nan 0.000 0.440 316 E N 0.885 121.086 120.200 0.002 0.000 1.999 316 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 316 E C 1.723 178.332 176.600 0.015 0.000 0.995 316 E CA 1.434 57.834 56.400 -0.001 0.000 0.825 316 E CB -0.741 28.958 29.700 -0.001 0.000 0.777 316 E HN 0.377 nan 8.360 nan 0.000 0.459 317 N N 1.556 120.263 118.700 0.013 0.000 2.064 317 N HA -0.237 4.503 4.740 -0.000 0.000 0.200 317 N C 2.085 177.617 175.510 0.037 0.000 1.028 317 N CA 2.122 55.179 53.050 0.012 0.000 0.880 317 N CB -0.930 37.554 38.487 -0.005 0.000 1.062 317 N HN 0.332 nan 8.380 nan 0.000 0.454 318 I N -0.977 119.628 120.570 0.058 0.000 2.118 318 I HA -0.207 3.963 4.170 -0.000 0.000 0.241 318 I C 2.007 178.279 176.117 0.260 0.000 1.070 318 I CA 1.436 62.831 61.300 0.159 0.000 1.327 318 I CB -0.939 37.144 38.000 0.139 0.000 1.034 318 I HN 0.101 nan 8.210 nan 0.000 0.405 319 L N -0.116 121.160 121.223 0.088 0.000 1.971 319 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 319 L C 2.941 179.854 176.870 0.072 0.000 1.072 319 L CA 1.983 56.829 54.840 0.011 0.000 0.758 319 L CB -0.506 41.537 42.059 -0.026 0.000 0.889 319 L HN 0.264 nan 8.230 nan 0.000 0.433 320 R N -0.103 120.438 120.500 0.068 0.000 2.105 320 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 320 R C 2.112 178.474 176.300 0.103 0.000 1.135 320 R CA 1.643 57.791 56.100 0.079 0.000 0.967 320 R CB -0.617 29.715 30.300 0.054 0.000 0.861 320 R HN 0.450 nan 8.270 nan 0.000 0.442 321 A N -1.180 121.686 122.820 0.077 0.000 1.930 321 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 321 A C 1.889 179.480 177.584 0.013 0.000 1.175 321 A CA 1.238 53.282 52.037 0.011 0.000 0.627 321 A CB -0.683 18.279 19.000 -0.063 0.000 0.815 321 A HN 0.440 nan 8.150 nan 0.000 0.443 322 Y N 0.382 120.678 120.300 -0.007 0.000 2.293 322 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 322 Y C 2.261 178.249 175.900 0.147 0.000 1.137 322 Y CA 1.757 59.867 58.100 0.017 0.000 1.202 322 Y CB -0.483 37.663 38.460 -0.524 0.000 0.990 322 Y HN 0.449 nan 8.280 nan 0.000 0.537 323 N N -1.676 117.150 118.700 0.210 0.000 2.216 323 N HA -0.191 4.548 4.740 -0.000 0.000 0.183 323 N C 1.808 177.452 175.510 0.224 0.000 1.017 323 N CA 0.955 54.136 53.050 0.219 0.000 0.861 323 N CB -0.217 38.368 38.487 0.164 0.000 0.986 323 N HN 0.294 nan 8.380 nan 0.000 0.428 324 H N 0.565 119.705 119.070 0.116 0.000 2.512 324 H HA 0.228 4.784 4.556 -0.000 0.000 0.279 324 H C 1.697 177.124 175.328 0.165 0.000 0.999 324 H CA 1.089 57.206 56.048 0.114 0.000 1.283 324 H CB 0.158 29.969 29.762 0.082 0.000 1.421 324 H HN 0.212 nan 8.280 nan 0.000 0.554 325 A N 0.590 123.601 122.820 0.319 0.000 1.897 325 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 325 A C 2.763 180.606 177.584 0.432 0.000 1.181 325 A CA 1.367 53.561 52.037 0.262 0.000 0.620 325 A CB -0.785 18.076 19.000 -0.232 0.000 0.821 325 A HN 0.258 nan 8.150 nan 0.000 0.443 326 V N 0.051 120.197 119.914 0.386 0.000 2.358 326 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 326 V C 2.444 178.594 176.094 0.093 0.000 1.047 326 V CA 2.263 64.669 62.300 0.177 0.000 1.035 326 V CB -0.817 31.049 31.823 0.073 0.000 0.658 326 V HN 0.743 nan 8.190 nan 0.000 0.452 327 E N 0.526 120.762 120.200 0.061 0.000 2.013 327 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 327 E C 1.555 178.114 176.600 -0.069 0.000 1.018 327 E CA 1.558 57.938 56.400 -0.032 0.000 0.834 327 E CB -0.085 29.550 29.700 -0.107 0.000 0.770 327 E HN 0.527 nan 8.360 nan 0.000 0.459 328 E N 1.273 121.401 120.200 -0.119 0.000 2.357 328 E HA -0.059 4.290 4.350 -0.000 0.000 0.194 328 E C -0.724 175.823 176.600 -0.088 0.000 1.177 328 E CA 0.232 56.559 56.400 -0.122 0.000 0.998 328 E CB -0.610 29.006 29.700 -0.140 0.000 1.106 328 E HN 0.355 nan 8.360 nan 0.000 0.470 329 E N 0.388 120.582 120.200 -0.010 0.000 2.173 329 E HA -0.262 4.088 4.350 -0.000 0.000 0.160 329 E C -0.733 175.867 176.600 0.000 0.000 1.581 329 E CA 0.519 56.926 56.400 0.011 0.000 0.618 329 E CB -1.434 28.249 29.700 -0.028 0.000 1.049 329 E HN 0.369 nan 8.360 nan 0.000 0.311 330 Y N 0.287 120.601 120.300 0.023 0.000 2.301 330 Y HA 0.197 4.747 4.550 -0.000 0.000 0.325 330 Y C 1.341 177.261 175.900 0.033 0.000 1.203 330 Y CA -0.519 57.530 58.100 -0.084 0.000 1.255 330 Y CB 0.904 39.121 38.460 -0.405 0.000 1.232 330 Y HN 0.081 nan 8.280 nan 0.000 0.501 331 R N 3.082 123.676 120.500 0.158 0.000 2.267 331 R HA 0.250 4.589 4.340 -0.000 0.000 0.319 331 R C -1.415 175.014 176.300 0.215 0.000 1.067 331 R CA -0.355 55.871 56.100 0.209 0.000 0.936 331 R CB 0.313 30.708 30.300 0.159 0.000 1.006 331 R HN 0.360 nan 8.270 nan 0.000 0.452 332 F N 2.673 122.655 119.950 0.053 0.000 2.378 332 F HA 0.371 4.898 4.527 -0.000 0.000 0.325 332 F C 0.946 176.953 175.800 0.345 0.000 1.097 332 F CA -0.438 57.663 58.000 0.167 0.000 1.079 332 F CB 0.287 39.388 39.000 0.168 0.000 1.240 332 F HN 0.476 nan 8.300 nan 0.000 0.519 333 F N -0.084 120.031 119.950 0.275 0.000 2.183 333 F HA -0.376 4.150 4.527 -0.000 0.000 0.318 333 F C 1.826 177.636 175.800 0.017 0.000 0.580 333 F CA 0.713 58.798 58.000 0.142 0.000 0.912 333 F CB -1.473 37.627 39.000 0.168 0.000 4.135 333 F HN 0.335 nan 8.300 nan 0.000 0.137 334 S N -0.144 115.436 115.700 -0.201 0.000 2.387 334 S HA -0.149 4.320 4.470 -0.000 0.000 0.230 334 S C 1.165 175.368 174.600 -0.662 0.000 1.035 334 S CA 2.199 60.021 58.200 -0.630 0.000 1.014 334 S CB -0.307 62.342 63.200 -0.918 0.000 0.836 334 S HN 0.389 nan 8.310 nan 0.000 0.466 335 F N -0.121 119.907 119.950 0.130 0.000 2.871 335 F HA 0.382 4.909 4.527 -0.000 0.000 0.344 335 F C 1.613 177.468 175.800 0.092 0.000 1.078 335 F CA -0.760 57.294 58.000 0.090 0.000 1.149 335 F CB -0.777 38.265 39.000 0.071 0.000 1.087 335 F HN 0.119 nan 8.300 nan 0.000 0.557 336 G N 0.395 109.363 108.800 0.280 0.000 2.379 336 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.287 336 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.287 336 G C -0.047 174.995 174.900 0.238 0.000 1.422 336 G CA -0.291 44.959 45.100 0.249 0.000 1.081 336 G HN 0.023 nan 8.290 nan 0.000 0.569 337 D N -0.114 120.467 120.400 0.301 0.000 2.358 337 D HA 0.471 5.111 4.640 -0.000 0.000 0.244 337 D C 0.562 177.144 176.300 0.470 0.000 1.163 337 D CA 0.266 54.510 54.000 0.406 0.000 0.945 337 D CB 1.326 42.447 40.800 0.535 0.000 1.152 337 D HN 0.471 nan 8.370 nan 0.000 0.451 338 A N 0.862 123.871 122.820 0.314 0.000 2.295 338 A HA 0.589 4.909 4.320 -0.000 0.000 0.318 338 A C -0.255 177.195 177.584 -0.224 0.000 1.134 338 A CA -0.536 51.511 52.037 0.017 0.000 0.827 338 A CB 1.024 20.030 19.000 0.009 0.000 1.136 338 A HN 0.612 nan 8.150 nan 0.000 0.493 339 M N 1.496 120.807 119.600 -0.482 0.000 2.716 339 M HA 0.852 5.332 4.480 -0.000 0.000 0.307 339 M C -1.614 174.497 176.300 -0.315 0.000 1.223 339 M CA -0.836 54.130 55.300 -0.556 0.000 0.871 339 M CB 1.884 33.916 32.600 -0.947 0.000 1.739 339 M HN 0.787 nan 8.290 nan 0.000 0.475 340 L N 2.518 123.568 121.223 -0.288 0.000 2.540 340 L HA 0.673 5.013 4.340 -0.000 0.000 0.256 340 L C -1.801 174.931 176.870 -0.231 0.000 1.001 340 L CA -0.770 53.933 54.840 -0.228 0.000 0.843 340 L CB 2.169 44.085 42.059 -0.239 0.000 1.436 340 L HN 0.731 nan 8.230 nan 0.000 0.410 341 I N 0.000 120.448 120.570 -0.203 0.000 2.984 341 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 341 I CA 0.000 61.192 61.300 -0.180 0.000 1.566 341 I CB 0.000 37.886 38.000 -0.189 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494