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 1e5n_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLASLADFPI GVAVAASGGN ADIFTSSARQ NIVRAEFNQI TAENIMKMSY DATA SEQUENCE MYSGSNFSFT NSDRLVSWAA QNGQTVHGHA LVWHPSYQLP NWASDSNANF DATA SEQUENCE RQDFARHIDT VAAHFAGQVK SWDVVNEALF DSADDPDGRG SANGYRQSVF DATA SEQUENCE YRQFGGPEYI DEAFRRARAA DPTAELYYND FNTEENGAKT TALVNLVQRL DATA SEQUENCE LNNGVPIDGV GFQMHVMNDY PSIANIRQAM QKIVALSPTL KIKITCLDVR DATA SEQUENCE LNNPYDGNSS NDYTNRNDcA VScAGLDRQK ARYKEIVQAY LEVVPPGRRG DATA SEQUENCE GITVWGIADP DSWLYTHQNL PDWPLLFNDN LQPKPAYQGV VEALSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.841 174.900 -0.098 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 2 L N 1.018 122.135 121.223 -0.177 0.000 2.013 2 L HA 0.000 4.340 4.340 -0.000 0.000 0.212 2 L C 3.457 180.196 176.870 -0.219 0.000 1.073 2 L CA 3.057 57.740 54.840 -0.261 0.000 0.753 2 L CB -1.270 40.567 42.059 -0.370 0.000 0.890 2 L HN 0.839 nan 8.230 nan 0.000 0.432 3 A N -1.691 121.004 122.820 -0.208 0.000 2.024 3 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 3 A C 2.394 179.889 177.584 -0.148 0.000 1.164 3 A CA 1.900 53.843 52.037 -0.157 0.000 0.643 3 A CB -0.642 18.301 19.000 -0.096 0.000 0.806 3 A HN 0.471 nan 8.150 nan 0.000 0.451 4 S N -0.535 115.091 115.700 -0.124 0.000 2.522 4 S HA 0.102 4.572 4.470 -0.000 0.000 0.227 4 S C 1.276 175.810 174.600 -0.110 0.000 0.986 4 S CA 0.724 58.865 58.200 -0.099 0.000 0.929 4 S CB -0.207 62.950 63.200 -0.072 0.000 0.769 4 S HN 0.558 nan 8.310 nan 0.000 0.529 5 L N 0.356 121.494 121.223 -0.141 0.000 2.607 5 L HA 0.403 4.743 4.340 -0.000 0.000 0.228 5 L C 0.709 177.471 176.870 -0.180 0.000 1.123 5 L CA -0.186 54.574 54.840 -0.134 0.000 0.890 5 L CB -0.124 41.859 42.059 -0.127 0.000 1.103 5 L HN 0.174 nan 8.230 nan 0.000 0.468 6 A N -0.027 122.621 122.820 -0.286 0.000 2.469 6 A HA 0.513 4.833 4.320 -0.000 0.000 0.299 6 A C -0.580 176.749 177.584 -0.425 0.000 1.098 6 A CA -0.478 51.258 52.037 -0.502 0.000 0.737 6 A CB 1.048 19.394 19.000 -1.090 0.000 1.312 6 A HN 0.168 nan 8.150 nan 0.000 0.414 7 D N -0.601 119.588 120.400 -0.352 0.000 2.402 7 D HA 0.250 4.890 4.640 -0.000 0.000 0.216 7 D C -0.220 176.105 176.300 0.043 0.000 1.128 7 D CA 0.083 54.030 54.000 -0.088 0.000 0.833 7 D CB -0.437 40.386 40.800 0.039 0.000 0.971 7 D HN 0.336 nan 8.370 nan 0.000 0.503 8 F N -1.653 118.334 119.950 0.062 0.000 2.611 8 F HA 0.762 5.289 4.527 -0.000 0.000 0.324 8 F C -2.880 172.957 175.800 0.061 0.000 1.061 8 F CA -3.255 54.791 58.000 0.077 0.000 0.954 8 F CB -0.025 39.047 39.000 0.120 0.000 1.301 8 F HN -0.422 nan 8.300 nan 0.000 0.482 9 P HA 0.110 nan 4.420 nan 0.000 0.264 9 P C -0.719 176.678 177.300 0.161 0.000 1.183 9 P CA 0.167 63.355 63.100 0.146 0.000 0.763 9 P CB 0.378 32.155 31.700 0.128 0.000 0.807 10 I N 3.067 123.698 120.570 0.102 0.000 2.437 10 I HA 0.396 4.566 4.170 -0.000 0.000 0.279 10 I C 0.801 177.112 176.117 0.324 0.000 1.028 10 I CA -0.008 61.392 61.300 0.166 0.000 1.142 10 I CB 0.858 38.891 38.000 0.055 0.000 1.266 10 I HN 0.398 nan 8.210 nan 0.000 0.461 11 G N 4.343 113.279 108.800 0.228 0.000 2.735 11 G HA2 0.737 4.697 3.960 -0.000 0.000 0.301 11 G HA3 0.737 4.697 3.960 -0.000 0.000 0.301 11 G C -1.358 173.396 174.900 -0.244 0.000 1.279 11 G CA -0.645 44.501 45.100 0.075 0.000 1.019 11 G HN 0.326 nan 8.290 nan 0.000 0.497 12 V N -1.174 118.451 119.914 -0.483 0.000 3.120 12 V HA 0.768 4.888 4.120 -0.000 0.000 0.303 12 V C -0.455 175.375 176.094 -0.440 0.000 1.238 12 V CA -0.344 61.578 62.300 -0.630 0.000 1.008 12 V CB 1.813 32.894 31.823 -1.238 0.000 1.064 12 V HN 1.505 nan 8.190 nan 0.000 0.434 13 A N 4.247 126.776 122.820 -0.484 0.000 2.327 13 A HA 0.792 5.112 4.320 -0.000 0.000 0.283 13 A C -0.328 176.918 177.584 -0.563 0.000 1.127 13 A CA 0.142 51.779 52.037 -0.668 0.000 0.810 13 A CB 1.091 19.264 19.000 -1.378 0.000 1.066 13 A HN 1.975 nan 8.150 nan 0.000 0.492 14 V N -0.144 119.472 119.914 -0.498 0.000 2.604 14 V HA 0.870 4.990 4.120 -0.000 0.000 0.305 14 V C 0.213 176.058 176.094 -0.416 0.000 1.043 14 V CA -0.426 61.605 62.300 -0.449 0.000 0.888 14 V CB 0.968 32.507 31.823 -0.474 0.000 0.995 14 V HN 1.536 nan 8.190 nan 0.000 0.429 15 A N 3.428 126.026 122.820 -0.371 0.000 2.340 15 A HA 0.895 5.215 4.320 -0.000 0.000 0.268 15 A C 0.700 178.099 177.584 -0.309 0.000 1.100 15 A CA -0.046 51.819 52.037 -0.287 0.000 0.803 15 A CB 1.238 20.105 19.000 -0.221 0.000 1.043 15 A HN 2.480 nan 8.150 nan 0.000 0.488 16 A N 1.085 123.783 122.820 -0.203 0.000 2.758 16 A HA 0.506 4.826 4.320 -0.000 0.000 0.223 16 A C 0.284 177.881 177.584 0.021 0.000 0.877 16 A CA 0.179 52.130 52.037 -0.143 0.000 1.152 16 A CB -0.208 18.699 19.000 -0.154 0.000 1.239 16 A HN 0.744 nan 8.150 nan 0.000 0.470 17 S N 0.520 116.223 115.700 0.004 0.000 2.711 17 S HA 0.537 5.007 4.470 -0.000 0.000 0.247 17 S C 0.714 175.343 174.600 0.047 0.000 1.079 17 S CA 0.288 58.524 58.200 0.060 0.000 1.050 17 S CB 0.217 63.464 63.200 0.078 0.000 0.885 17 S HN 2.072 nan 8.310 nan 0.000 0.498 18 G N 0.610 109.432 108.800 0.037 0.000 2.796 18 G HA2 0.382 4.342 3.960 -0.000 0.000 0.571 18 G HA3 0.382 4.342 3.960 -0.000 0.000 0.571 18 G C 0.119 175.018 174.900 -0.002 0.000 1.370 18 G CA -0.544 44.571 45.100 0.026 0.000 0.856 18 G HN 1.490 nan 8.290 nan 0.000 0.538 19 G N -1.223 107.574 108.800 -0.006 0.000 2.685 19 G HA2 0.054 4.014 3.960 -0.000 0.000 0.387 19 G HA3 0.054 4.014 3.960 -0.000 0.000 0.387 19 G C 0.686 175.563 174.900 -0.038 0.000 1.324 19 G CA 0.623 45.711 45.100 -0.021 0.000 0.878 19 G HN 1.564 nan 8.290 nan 0.000 0.527 20 N N 0.147 118.818 118.700 -0.049 0.000 2.331 20 N HA -0.015 4.725 4.740 -0.000 0.000 0.180 20 N C 2.367 177.824 175.510 -0.088 0.000 1.019 20 N CA 1.503 54.516 53.050 -0.062 0.000 0.881 20 N CB -0.098 38.350 38.487 -0.064 0.000 0.972 20 N HN 0.969 nan 8.380 nan 0.000 0.435 21 A N 0.718 123.476 122.820 -0.103 0.000 2.208 21 A HA -0.052 4.268 4.320 -0.000 0.000 0.209 21 A C 0.760 178.240 177.584 -0.173 0.000 1.161 21 A CA -0.139 51.814 52.037 -0.140 0.000 0.782 21 A CB -0.124 18.789 19.000 -0.145 0.000 0.816 21 A HN 0.103 nan 8.150 nan 0.000 0.477 22 D N 0.361 120.677 120.400 -0.141 0.000 2.520 22 D HA -0.045 4.595 4.640 -0.000 0.000 0.243 22 D C 0.962 177.109 176.300 -0.254 0.000 1.160 22 D CA 0.039 53.940 54.000 -0.166 0.000 0.877 22 D CB 0.417 41.181 40.800 -0.060 0.000 1.150 22 D HN 0.185 nan 8.370 nan 0.000 0.494 23 I N 4.771 125.062 120.570 -0.466 0.000 2.361 23 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 23 I C 1.446 177.180 176.117 -0.638 0.000 1.133 23 I CA 1.198 62.099 61.300 -0.666 0.000 1.413 23 I CB -0.179 37.215 38.000 -1.011 0.000 1.073 23 I HN 0.367 nan 8.210 nan 0.000 0.424 24 F N -0.431 119.315 119.950 -0.340 0.000 2.558 24 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 24 F C 2.370 178.099 175.800 -0.118 0.000 1.119 24 F CA 0.993 58.851 58.000 -0.238 0.000 1.451 24 F CB -1.121 37.785 39.000 -0.157 0.000 1.091 24 F HN -0.022 nan 8.300 nan 0.000 0.563 25 T N -2.326 112.255 114.554 0.044 0.000 3.023 25 T HA 0.028 4.378 4.350 -0.000 0.000 0.249 25 T C 0.847 175.539 174.700 -0.013 0.000 1.050 25 T CA 0.378 62.493 62.100 0.026 0.000 1.088 25 T CB 0.034 68.914 68.868 0.019 0.000 0.946 25 T HN 0.014 nan 8.240 nan 0.000 0.480 26 S N 1.835 117.499 115.700 -0.060 0.000 2.415 26 S HA 0.275 4.745 4.470 -0.000 0.000 0.313 26 S C 1.497 176.069 174.600 -0.046 0.000 1.067 26 S CA -0.452 57.712 58.200 -0.062 0.000 1.099 26 S CB 0.505 63.648 63.200 -0.095 0.000 0.991 26 S HN 0.403 nan 8.310 nan 0.000 0.491 27 S N 4.822 120.516 115.700 -0.010 0.000 2.402 27 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 27 S C 2.068 176.664 174.600 -0.005 0.000 1.021 27 S CA 0.718 58.928 58.200 0.017 0.000 0.974 27 S CB -0.596 62.620 63.200 0.028 0.000 0.800 27 S HN 0.857 nan 8.310 nan 0.000 0.484 28 A N 2.276 125.076 122.820 -0.033 0.000 1.933 28 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 28 A C 2.388 179.921 177.584 -0.084 0.000 1.175 28 A CA 1.359 53.362 52.037 -0.057 0.000 0.628 28 A CB -0.567 18.394 19.000 -0.066 0.000 0.814 28 A HN 0.539 nan 8.150 nan 0.000 0.444 29 R N -0.721 119.723 120.500 -0.093 0.000 2.075 29 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 29 R C 2.487 178.747 176.300 -0.066 0.000 1.126 29 R CA 1.550 57.577 56.100 -0.122 0.000 0.963 29 R CB -0.297 29.906 30.300 -0.162 0.000 0.858 29 R HN 0.680 nan 8.270 nan 0.000 0.435 30 Q N 0.147 119.941 119.800 -0.010 0.000 2.135 30 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 30 Q C 1.608 177.696 176.000 0.146 0.000 0.981 30 Q CA 1.217 57.115 55.803 0.158 0.000 0.856 30 Q CB -0.108 28.783 28.738 0.255 0.000 0.902 30 Q HN 0.335 nan 8.270 nan 0.000 0.425 31 N N 0.594 119.325 118.700 0.051 0.000 2.244 31 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 31 N C 1.722 177.225 175.510 -0.011 0.000 1.016 31 N CA 0.928 53.989 53.050 0.018 0.000 0.866 31 N CB -0.080 38.398 38.487 -0.015 0.000 0.980 31 N HN 0.264 nan 8.380 nan 0.000 0.430 32 I N 0.264 120.798 120.570 -0.060 0.000 2.252 32 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 32 I C 1.971 178.141 176.117 0.087 0.000 1.102 32 I CA 0.598 61.832 61.300 -0.111 0.000 1.385 32 I CB -0.088 37.714 38.000 -0.331 0.000 1.064 32 I HN -0.108 nan 8.210 nan 0.000 0.414 33 V N 0.705 120.721 119.914 0.170 0.000 2.287 33 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 33 V C 2.533 178.779 176.094 0.253 0.000 1.053 33 V CA 1.840 64.341 62.300 0.334 0.000 1.027 33 V CB -0.769 31.234 31.823 0.300 0.000 0.646 33 V HN 0.364 nan 8.190 nan 0.000 0.447 34 R N -0.330 120.262 120.500 0.154 0.000 2.120 34 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 34 R C 2.224 178.541 176.300 0.027 0.000 1.123 34 R CA 1.440 57.578 56.100 0.063 0.000 0.975 34 R CB -0.340 29.977 30.300 0.028 0.000 0.866 34 R HN 0.559 nan 8.270 nan 0.000 0.446 35 A N 0.185 123.017 122.820 0.018 0.000 2.044 35 A HA -0.008 4.312 4.320 -0.000 0.000 0.213 35 A C 1.486 179.037 177.584 -0.056 0.000 1.169 35 A CA 0.659 52.686 52.037 -0.017 0.000 0.724 35 A CB 0.294 19.281 19.000 -0.022 0.000 0.840 35 A HN 0.115 nan 8.150 nan 0.000 0.463 36 E N -1.636 118.495 120.200 -0.115 0.000 2.421 36 E HA 0.241 4.591 4.350 -0.000 0.000 0.209 36 E C -0.617 175.601 176.600 -0.637 0.000 0.871 36 E CA 0.178 56.342 56.400 -0.394 0.000 1.064 36 E CB 0.252 29.620 29.700 -0.553 0.000 1.075 36 E HN 0.526 nan 8.360 nan 0.000 0.513 37 F N 1.664 121.645 119.950 0.051 0.000 2.557 37 F HA 0.280 4.806 4.527 -0.000 0.000 0.336 37 F C 1.072 176.878 175.800 0.011 0.000 1.058 37 F CA -0.949 57.069 58.000 0.031 0.000 0.988 37 F CB 0.739 39.764 39.000 0.043 0.000 1.275 37 F HN -0.171 nan 8.300 nan 0.000 0.488 38 N N -0.576 118.249 118.700 0.208 0.000 2.167 38 N HA 0.146 4.886 4.740 -0.000 0.000 0.234 38 N C -0.920 174.646 175.510 0.094 0.000 1.312 38 N CA -0.289 52.822 53.050 0.102 0.000 0.861 38 N CB 0.677 39.189 38.487 0.041 0.000 1.217 38 N HN 0.705 nan 8.380 nan 0.000 0.504 39 Q N 0.505 120.379 119.800 0.124 0.000 2.391 39 Q HA 0.563 4.903 4.340 -0.000 0.000 0.279 39 Q C -1.840 174.177 176.000 0.028 0.000 1.028 39 Q CA -0.948 54.894 55.803 0.066 0.000 0.836 39 Q CB 2.265 31.032 28.738 0.048 0.000 1.414 39 Q HN 0.339 nan 8.270 nan 0.000 0.397 40 I N -1.422 119.146 120.570 -0.004 0.000 2.865 40 I HA 0.725 4.895 4.170 -0.000 0.000 0.302 40 I C -1.084 174.981 176.117 -0.086 0.000 1.140 40 I CA -0.605 60.651 61.300 -0.073 0.000 1.021 40 I CB 2.769 40.741 38.000 -0.047 0.000 1.233 40 I HN 0.384 nan 8.210 nan 0.000 0.427 41 T N 3.567 118.037 114.554 -0.140 0.000 2.824 41 T HA 0.683 5.033 4.350 -0.000 0.000 0.282 41 T C -0.159 174.414 174.700 -0.212 0.000 0.993 41 T CA -0.495 61.541 62.100 -0.105 0.000 0.967 41 T CB 1.636 70.519 68.868 0.026 0.000 0.960 41 T HN 0.856 nan 8.240 nan 0.000 0.441 42 A N 2.134 124.850 122.820 -0.172 0.000 2.444 42 A HA 0.251 4.571 4.320 -0.000 0.000 0.273 42 A C 1.419 178.886 177.584 -0.194 0.000 1.136 42 A CA -0.302 51.610 52.037 -0.208 0.000 0.799 42 A CB -0.071 18.829 19.000 -0.166 0.000 1.081 42 A HN 1.055 nan 8.150 nan 0.000 0.509 43 E N 2.294 122.280 120.200 -0.356 0.000 2.118 43 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 43 E C 0.717 177.283 176.600 -0.057 0.000 0.992 43 E CA 1.779 57.946 56.400 -0.387 0.000 0.804 43 E CB 0.092 29.466 29.700 -0.544 0.000 0.741 43 E HN 0.810 nan 8.360 nan 0.000 0.458 44 N N -0.706 117.911 118.700 -0.138 0.000 2.160 44 N HA 0.019 4.758 4.740 -0.000 0.000 0.242 44 N C 1.623 176.786 175.510 -0.577 0.000 1.204 44 N CA 0.472 53.417 53.050 -0.175 0.000 0.813 44 N CB 0.273 38.705 38.487 -0.092 0.000 1.384 44 N HN 0.213 nan 8.380 nan 0.000 0.476 45 I N -1.302 118.947 120.570 -0.534 0.000 3.334 45 I HA 0.142 4.312 4.170 -0.000 0.000 0.282 45 I C 1.114 177.038 176.117 -0.322 0.000 1.313 45 I CA 0.863 61.760 61.300 -0.671 0.000 1.396 45 I CB -0.203 37.667 38.000 -0.216 0.000 1.054 45 I HN -0.075 nan 8.210 nan 0.000 0.495 46 M N 0.526 120.002 119.600 -0.208 0.000 2.405 46 M HA 0.290 4.770 4.480 -0.000 0.000 0.292 46 M C 0.226 176.578 176.300 0.086 0.000 1.111 46 M CA -0.057 55.238 55.300 -0.008 0.000 0.979 46 M CB 0.415 32.976 32.600 -0.065 0.000 1.426 46 M HN 0.125 nan 8.290 nan 0.000 0.509 47 K N 0.417 120.837 120.400 0.033 0.000 2.138 47 K HA 0.257 4.577 4.320 -0.000 0.000 0.251 47 K C 1.094 177.904 176.600 0.350 0.000 1.015 47 K CA -0.260 56.134 56.287 0.178 0.000 0.917 47 K CB 1.024 33.650 32.500 0.210 0.000 1.021 47 K HN 0.125 nan 8.250 nan 0.000 0.485 48 M N 0.712 120.492 119.600 0.301 0.000 2.308 48 M HA -0.313 4.167 4.480 -0.000 0.000 0.257 48 M C 2.226 178.730 176.300 0.341 0.000 1.070 48 M CA 2.539 58.019 55.300 0.299 0.000 1.080 48 M CB -0.762 31.867 32.600 0.048 0.000 1.274 48 M HN 0.770 nan 8.290 nan 0.000 0.434 49 S N -0.724 115.064 115.700 0.147 0.000 2.442 49 S HA -0.141 4.329 4.470 -0.000 0.000 0.236 49 S C 1.532 176.227 174.600 0.158 0.000 1.007 49 S CA 0.912 59.145 58.200 0.055 0.000 0.965 49 S CB -0.905 62.184 63.200 -0.185 0.000 0.773 49 S HN 0.475 nan 8.310 nan 0.000 0.504 50 Y N 1.231 121.632 120.300 0.167 0.000 2.571 50 Y HA 0.245 4.795 4.550 -0.000 0.000 0.294 50 Y C 2.142 178.132 175.900 0.150 0.000 1.141 50 Y CA 0.368 58.560 58.100 0.154 0.000 1.308 50 Y CB -0.424 38.125 38.460 0.149 0.000 1.002 50 Y HN 0.265 nan 8.280 nan 0.000 0.551 51 M N -1.054 118.752 119.600 0.343 0.000 2.618 51 M HA 0.062 4.542 4.480 -0.000 0.000 0.240 51 M C -0.964 175.174 176.300 -0.270 0.000 1.123 51 M CA 0.573 55.909 55.300 0.059 0.000 1.060 51 M CB -0.924 31.791 32.600 0.191 0.000 1.535 51 M HN 0.068 nan 8.290 nan 0.000 0.507 52 Y N -1.321 118.947 120.300 -0.053 0.000 2.545 52 Y HA 0.433 4.983 4.550 -0.000 0.000 0.348 52 Y C 0.181 176.009 175.900 -0.120 0.000 1.002 52 Y CA -1.359 56.652 58.100 -0.149 0.000 1.039 52 Y CB 1.626 39.982 38.460 -0.174 0.000 1.271 52 Y HN -0.141 nan 8.280 nan 0.000 0.467 53 S N 1.629 117.360 115.700 0.052 0.000 2.622 53 S HA 0.583 5.053 4.470 -0.000 0.000 0.283 53 S C 0.439 175.045 174.600 0.009 0.000 1.197 53 S CA 0.280 58.486 58.200 0.011 0.000 1.146 53 S CB -0.468 62.728 63.200 -0.005 0.000 1.007 53 S HN 1.323 nan 8.310 nan 0.000 0.478 54 G N 4.099 112.893 108.800 -0.011 0.000 2.595 54 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.297 54 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.297 54 G C 0.819 175.699 174.900 -0.033 0.000 1.181 54 G CA 0.623 45.704 45.100 -0.031 0.000 0.963 54 G HN 1.700 nan 8.290 nan 0.000 0.541 55 S N 0.773 116.468 115.700 -0.009 0.000 2.603 55 S HA 0.368 4.838 4.470 -0.000 0.000 0.232 55 S C 0.389 174.999 174.600 0.017 0.000 1.016 55 S CA 0.234 58.434 58.200 0.001 0.000 0.976 55 S CB 0.384 63.580 63.200 -0.008 0.000 0.921 55 S HN 0.657 nan 8.310 nan 0.000 0.516 56 N N 1.357 120.059 118.700 0.004 0.000 2.466 56 N HA 0.504 5.244 4.740 -0.000 0.000 0.294 56 N C -1.118 174.295 175.510 -0.162 0.000 1.129 56 N CA -0.451 52.572 53.050 -0.046 0.000 0.931 56 N CB 0.640 39.129 38.487 0.004 0.000 1.193 56 N HN 0.109 nan 8.380 nan 0.000 0.500 57 F N 0.384 120.234 119.950 -0.167 0.000 2.418 57 F HA 0.186 4.713 4.527 -0.000 0.000 0.341 57 F C 1.294 176.795 175.800 -0.500 0.000 1.120 57 F CA 0.151 57.835 58.000 -0.528 0.000 1.232 57 F CB 0.794 39.446 39.000 -0.580 0.000 1.175 57 F HN 0.173 nan 8.300 nan 0.000 0.569 58 S N 3.220 118.615 115.700 -0.509 0.000 2.776 58 S HA 0.440 4.910 4.470 -0.000 0.000 0.284 58 S C -0.421 173.924 174.600 -0.425 0.000 1.160 58 S CA -0.533 57.476 58.200 -0.318 0.000 1.051 58 S CB -0.081 63.050 63.200 -0.115 0.000 1.037 58 S HN 0.448 nan 8.310 nan 0.000 0.485 59 F N 2.205 122.121 119.950 -0.058 0.000 2.653 59 F HA 0.207 4.734 4.527 -0.000 0.000 0.304 59 F C 2.205 178.028 175.800 0.038 0.000 1.092 59 F CA -0.176 57.774 58.000 -0.084 0.000 1.279 59 F CB -0.071 38.601 39.000 -0.546 0.000 1.044 59 F HN 0.457 nan 8.300 nan 0.000 0.564 60 T N 0.311 114.966 114.554 0.169 0.000 2.607 60 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 60 T C 1.744 176.542 174.700 0.162 0.000 1.049 60 T CA 2.328 64.516 62.100 0.146 0.000 1.162 60 T CB -0.458 68.462 68.868 0.087 0.000 0.863 60 T HN 0.371 nan 8.240 nan 0.000 0.424 61 N N 1.051 119.851 118.700 0.166 0.000 2.106 61 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 61 N C 2.259 177.919 175.510 0.249 0.000 1.029 61 N CA 1.407 54.564 53.050 0.179 0.000 0.848 61 N CB -0.189 38.411 38.487 0.188 0.000 1.007 61 N HN 0.437 nan 8.380 nan 0.000 0.423 62 S N 0.682 116.569 115.700 0.311 0.000 2.402 62 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 62 S C 1.286 176.141 174.600 0.425 0.000 1.021 62 S CA 1.085 59.503 58.200 0.364 0.000 0.974 62 S CB -0.186 63.294 63.200 0.467 0.000 0.800 62 S HN 0.150 nan 8.310 nan 0.000 0.484 63 D N 1.756 122.407 120.400 0.419 0.000 2.144 63 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 63 D C 2.060 178.526 176.300 0.277 0.000 0.984 63 D CA 0.993 55.209 54.000 0.360 0.000 0.834 63 D CB -0.386 40.580 40.800 0.276 0.000 0.955 63 D HN 0.507 nan 8.370 nan 0.000 0.465 64 R N 0.213 120.853 120.500 0.233 0.000 2.081 64 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 64 R C 2.188 178.723 176.300 0.391 0.000 1.131 64 R CA 0.876 57.089 56.100 0.187 0.000 0.960 64 R CB -0.326 29.965 30.300 -0.015 0.000 0.856 64 R HN 0.131 nan 8.270 nan 0.000 0.436 65 L N 0.385 121.890 121.223 0.470 0.000 2.044 65 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 65 L C 2.126 179.203 176.870 0.345 0.000 1.075 65 L CA 1.362 56.473 54.840 0.452 0.000 0.747 65 L CB -0.336 41.862 42.059 0.232 0.000 0.903 65 L HN -0.014 nan 8.230 nan 0.000 0.435 66 V N -0.968 119.112 119.914 0.277 0.000 2.343 66 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 66 V C 2.790 179.011 176.094 0.213 0.000 1.051 66 V CA 1.862 64.292 62.300 0.216 0.000 1.036 66 V CB -0.690 31.292 31.823 0.265 0.000 0.654 66 V HN 0.668 nan 8.190 nan 0.000 0.451 67 S N -1.380 114.461 115.700 0.235 0.000 2.368 67 S HA -0.285 4.185 4.470 -0.000 0.000 0.225 67 S C 1.718 176.435 174.600 0.194 0.000 1.030 67 S CA 1.928 60.236 58.200 0.179 0.000 0.999 67 S CB -0.549 62.749 63.200 0.164 0.000 0.844 67 S HN 0.722 nan 8.310 nan 0.000 0.459 68 W N 2.062 123.448 121.300 0.144 0.000 2.338 68 W HA -0.080 4.580 4.660 -0.000 0.000 0.304 68 W C 2.400 178.960 176.519 0.069 0.000 1.212 68 W CA 1.782 59.213 57.345 0.143 0.000 1.264 68 W CB -0.721 28.901 29.460 0.270 0.000 1.142 68 W HN 0.393 nan 8.180 nan 0.000 0.512 69 A N 0.905 123.916 122.820 0.318 0.000 1.865 69 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 69 A C 2.118 179.638 177.584 -0.106 0.000 1.191 69 A CA 2.844 54.954 52.037 0.121 0.000 0.623 69 A CB -1.692 17.420 19.000 0.186 0.000 0.826 69 A HN 0.474 nan 8.150 nan 0.000 0.444 70 A N -0.880 121.919 122.820 -0.035 0.000 1.948 70 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 70 A C 2.056 179.565 177.584 -0.124 0.000 1.177 70 A CA 1.746 53.749 52.037 -0.057 0.000 0.636 70 A CB -0.567 18.428 19.000 -0.009 0.000 0.815 70 A HN 0.691 nan 8.150 nan 0.000 0.449 71 Q N -0.777 118.909 119.800 -0.190 0.000 2.451 71 Q HA 0.050 4.390 4.340 -0.000 0.000 0.206 71 Q C 0.237 176.033 176.000 -0.339 0.000 0.947 71 Q CA 0.416 56.084 55.803 -0.225 0.000 0.937 71 Q CB 0.072 28.690 28.738 -0.200 0.000 1.025 71 Q HN 0.636 nan 8.270 nan 0.000 0.511 72 N N -0.256 118.152 118.700 -0.486 0.000 2.338 72 N HA 0.097 4.837 4.740 -0.000 0.000 0.251 72 N C 0.035 175.370 175.510 -0.292 0.000 1.199 72 N CA 0.404 53.140 53.050 -0.522 0.000 0.879 72 N CB 1.597 39.438 38.487 -1.077 0.000 1.159 72 N HN 0.242 nan 8.380 nan 0.000 0.514 73 G N 1.688 110.376 108.800 -0.186 0.000 2.221 73 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.265 73 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.265 73 G C -0.246 174.622 174.900 -0.054 0.000 1.041 73 G CA 0.214 45.256 45.100 -0.097 0.000 0.807 73 G HN 0.272 nan 8.290 nan 0.000 0.502 74 Q N 0.246 120.014 119.800 -0.053 0.000 2.353 74 Q HA 0.592 4.932 4.340 -0.000 0.000 0.268 74 Q C 0.561 176.568 176.000 0.013 0.000 1.045 74 Q CA -0.008 55.801 55.803 0.010 0.000 0.811 74 Q CB 1.946 30.720 28.738 0.060 0.000 1.305 74 Q HN 0.557 nan 8.270 nan 0.000 0.447 75 T N -2.103 112.465 114.554 0.023 0.000 2.810 75 T HA 0.693 5.043 4.350 -0.000 0.000 0.277 75 T C 0.210 174.913 174.700 0.005 0.000 0.973 75 T CA -0.614 61.495 62.100 0.015 0.000 0.949 75 T CB 0.904 69.787 68.868 0.025 0.000 1.075 75 T HN 0.285 nan 8.240 nan 0.000 0.537 76 V N 1.152 121.048 119.914 -0.029 0.000 2.638 76 V HA 0.407 4.527 4.120 -0.000 0.000 0.306 76 V C -1.073 174.936 176.094 -0.141 0.000 1.052 76 V CA -0.935 61.314 62.300 -0.085 0.000 0.885 76 V CB 1.453 33.198 31.823 -0.128 0.000 0.999 76 V HN 1.084 nan 8.190 nan 0.000 0.424 77 H N 2.554 121.478 119.070 -0.244 0.000 2.488 77 H HA 0.668 5.224 4.556 -0.000 0.000 0.322 77 H C 0.323 175.400 175.328 -0.417 0.000 1.078 77 H CA 0.121 55.989 56.048 -0.300 0.000 1.260 77 H CB 1.624 31.262 29.762 -0.207 0.000 1.425 77 H HN 0.817 nan 8.280 nan 0.000 0.471 78 G N 3.234 111.349 108.800 -1.141 0.000 2.339 78 G HA2 0.278 4.238 3.960 -0.000 0.000 0.287 78 G HA3 0.278 4.238 3.960 -0.000 0.000 0.287 78 G C -1.164 173.419 174.900 -0.529 0.000 1.163 78 G CA -0.274 44.109 45.100 -1.194 0.000 0.872 78 G HN 0.800 nan 8.290 nan 0.000 0.464 79 H N 1.077 119.968 119.070 -0.299 0.000 2.991 79 H HA 0.663 5.219 4.556 -0.000 0.000 0.304 79 H C -0.480 174.847 175.328 -0.002 0.000 1.040 79 H CA 0.006 55.987 56.048 -0.111 0.000 1.410 79 H CB 0.925 30.657 29.762 -0.050 0.000 1.529 79 H HN 0.746 nan 8.280 nan 0.000 0.509 80 A N 3.977 126.752 122.820 -0.076 0.000 2.606 80 A HA 0.370 4.690 4.320 -0.000 0.000 0.293 80 A C -0.505 177.185 177.584 0.176 0.000 1.082 80 A CA -0.653 51.417 52.037 0.056 0.000 0.685 80 A CB 0.887 19.776 19.000 -0.185 0.000 1.284 80 A HN 0.519 nan 8.150 nan 0.000 0.408 81 L N 0.396 121.684 121.223 0.108 0.000 2.044 81 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 81 L C 0.539 177.462 176.870 0.088 0.000 1.075 81 L CA 1.825 56.653 54.840 -0.020 0.000 0.747 81 L CB -0.430 41.451 42.059 -0.296 0.000 0.903 81 L HN 0.509 nan 8.230 nan 0.000 0.435 82 V N -1.753 118.182 119.914 0.035 0.000 2.531 82 V HA 0.421 4.541 4.120 -0.000 0.000 0.301 82 V C -1.348 174.865 176.094 0.197 0.000 1.034 82 V CA -0.791 61.498 62.300 -0.018 0.000 0.865 82 V CB 2.371 34.124 31.823 -0.117 0.000 0.995 82 V HN 0.299 nan 8.190 nan 0.000 0.424 83 W N 4.852 126.162 121.300 0.016 0.000 3.363 83 W HA 0.482 5.142 4.660 -0.000 0.000 0.306 83 W C 0.788 177.482 176.519 0.292 0.000 1.253 83 W CA -0.857 56.571 57.345 0.138 0.000 1.195 83 W CB 1.355 30.800 29.460 -0.025 0.000 1.366 83 W HN 0.789 nan 8.180 nan 0.000 0.551 84 H N 1.112 120.178 119.070 -0.007 0.000 2.482 84 H HA 0.279 4.835 4.556 -0.000 0.000 0.286 84 H C -1.510 173.600 175.328 -0.363 0.000 1.017 84 H CA 0.222 56.236 56.048 -0.057 0.000 1.322 84 H CB -1.702 28.089 29.762 0.048 0.000 1.426 84 H HN 0.074 nan 8.280 nan 0.000 0.546 85 P HA -0.073 nan 4.420 nan 0.000 0.257 85 P C 1.136 178.125 177.300 -0.520 0.000 1.162 85 P CA 1.070 63.658 63.100 -0.855 0.000 0.762 85 P CB 0.693 31.696 31.700 -1.162 0.000 0.753 86 S N 3.582 119.125 115.700 -0.262 0.000 2.387 86 S HA -0.301 4.169 4.470 -0.000 0.000 0.230 86 S C 1.865 176.353 174.600 -0.187 0.000 1.035 86 S CA 1.632 59.713 58.200 -0.199 0.000 1.014 86 S CB -1.694 61.443 63.200 -0.104 0.000 0.836 86 S HN 0.601 nan 8.310 nan 0.000 0.466 87 Y N 3.396 123.590 120.300 -0.176 0.000 2.241 87 Y HA -0.102 4.448 4.550 -0.000 0.000 0.286 87 Y C 1.979 177.813 175.900 -0.111 0.000 1.166 87 Y CA 1.258 59.285 58.100 -0.121 0.000 1.203 87 Y CB -0.996 37.420 38.460 -0.073 0.000 0.977 87 Y HN 0.533 nan 8.280 nan 0.000 0.529 88 Q N 0.085 119.331 119.800 -0.924 0.000 2.198 88 Q HA 0.282 4.622 4.340 -0.000 0.000 0.209 88 Q C -0.636 175.136 176.000 -0.381 0.000 0.848 88 Q CA -0.218 55.203 55.803 -0.637 0.000 0.974 88 Q CB 0.015 28.347 28.738 -0.677 0.000 1.115 88 Q HN 0.321 nan 8.270 nan 0.000 0.494 89 L N 3.053 124.043 121.223 -0.387 0.000 2.360 89 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 89 L C -2.205 174.368 176.870 -0.495 0.000 1.121 89 L CA -2.026 52.575 54.840 -0.400 0.000 0.845 89 L CB 0.444 42.278 42.059 -0.376 0.000 1.143 89 L HN 0.122 nan 8.230 nan 0.000 0.452 90 P HA 0.135 nan 4.420 nan 0.000 0.270 90 P C 0.219 177.008 177.300 -0.852 0.000 1.223 90 P CA -0.201 62.346 63.100 -0.922 0.000 0.785 90 P CB 0.545 31.375 31.700 -1.449 0.000 0.923 91 N N 0.690 119.019 118.700 -0.619 0.000 2.364 91 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 91 N C 1.484 176.840 175.510 -0.256 0.000 1.022 91 N CA 0.944 53.777 53.050 -0.363 0.000 0.883 91 N CB -0.383 37.968 38.487 -0.227 0.000 0.965 91 N HN 0.667 nan 8.380 nan 0.000 0.438 92 W N 0.532 121.687 121.300 -0.242 0.000 2.584 92 W HA 0.281 4.941 4.660 0.000 0.000 0.264 92 W C 0.304 176.769 176.519 -0.090 0.000 1.264 92 W CA -0.086 57.166 57.345 -0.155 0.000 1.306 92 W CB -0.558 28.792 29.460 -0.182 0.000 1.110 92 W HN -0.100 nan 8.180 nan 0.000 0.606 93 A N 2.329 124.777 122.820 -0.619 0.000 3.030 93 A HA 0.309 4.629 4.320 -0.000 0.000 0.273 93 A C 0.031 177.600 177.584 -0.026 0.000 1.841 93 A CA 0.689 52.481 52.037 -0.409 0.000 1.479 93 A CB -0.752 17.720 19.000 -0.881 0.000 1.048 93 A HN 0.164 nan 8.150 nan 0.000 0.612 94 S N -0.040 115.808 115.700 0.247 0.000 2.569 94 S HA 0.363 4.833 4.470 -0.000 0.000 0.280 94 S C 0.228 174.872 174.600 0.074 0.000 1.111 94 S CA -0.636 57.618 58.200 0.090 0.000 0.887 94 S CB 1.222 64.446 63.200 0.040 0.000 1.095 94 S HN 0.509 nan 8.310 nan 0.000 0.476 95 D N 1.823 122.195 120.400 -0.047 0.000 2.348 95 D HA 0.022 4.662 4.640 -0.000 0.000 0.216 95 D C 0.948 177.222 176.300 -0.043 0.000 0.970 95 D CA 0.766 54.708 54.000 -0.097 0.000 0.889 95 D CB 0.231 40.972 40.800 -0.098 0.000 0.912 95 D HN 0.436 nan 8.370 nan 0.000 0.524 96 S N 0.270 115.970 115.700 0.000 0.000 2.535 96 S HA -0.034 4.435 4.470 -0.000 0.000 0.214 96 S C 0.753 175.382 174.600 0.048 0.000 0.980 96 S CA -0.438 57.769 58.200 0.012 0.000 0.907 96 S CB 0.200 63.403 63.200 0.005 0.000 0.790 96 S HN 0.136 nan 8.310 nan 0.000 0.510 97 N N 2.221 120.986 118.700 0.108 0.000 2.402 97 N HA 0.343 5.083 4.740 -0.000 0.000 0.252 97 N C 0.647 176.250 175.510 0.155 0.000 1.118 97 N CA -0.077 53.068 53.050 0.159 0.000 0.945 97 N CB 0.905 39.558 38.487 0.275 0.000 1.147 97 N HN 0.113 nan 8.380 nan 0.000 0.495 98 A N 3.766 126.639 122.820 0.089 0.000 2.172 98 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 98 A C 1.333 178.963 177.584 0.077 0.000 1.154 98 A CA 0.791 52.865 52.037 0.061 0.000 0.701 98 A CB -0.169 18.848 19.000 0.028 0.000 0.789 98 A HN 0.679 nan 8.150 nan 0.000 0.465 99 N N -1.290 117.472 118.700 0.103 0.000 2.251 99 N HA 0.140 4.880 4.740 -0.000 0.000 0.217 99 N C 0.654 176.234 175.510 0.116 0.000 1.124 99 N CA -0.262 52.834 53.050 0.076 0.000 0.843 99 N CB -0.440 38.069 38.487 0.037 0.000 1.024 99 N HN 0.450 nan 8.380 nan 0.000 0.501 100 F N 1.935 121.912 119.950 0.045 0.000 2.063 100 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 100 F C 2.125 177.983 175.800 0.098 0.000 1.109 100 F CA 1.828 59.906 58.000 0.129 0.000 1.212 100 F CB 0.199 39.278 39.000 0.132 0.000 0.973 100 F HN 0.035 nan 8.300 nan 0.000 0.480 101 R N -0.395 120.252 120.500 0.244 0.000 2.120 101 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 101 R C 2.298 178.660 176.300 0.103 0.000 1.123 101 R CA 1.609 57.758 56.100 0.083 0.000 0.975 101 R CB -0.590 29.607 30.300 -0.171 0.000 0.866 101 R HN 0.510 nan 8.270 nan 0.000 0.446 102 Q N 0.549 120.361 119.800 0.020 0.000 2.137 102 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 102 Q C 1.048 176.972 176.000 -0.127 0.000 0.960 102 Q CA 1.295 57.088 55.803 -0.015 0.000 0.847 102 Q CB 0.250 28.976 28.738 -0.019 0.000 0.915 102 Q HN 0.246 nan 8.270 nan 0.000 0.448 103 D N -0.072 120.144 120.400 -0.307 0.000 2.183 103 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 103 D C 1.541 177.185 176.300 -1.094 0.000 0.969 103 D CA 0.620 54.169 54.000 -0.751 0.000 0.842 103 D CB -0.230 39.993 40.800 -0.961 0.000 0.957 103 D HN 0.234 nan 8.370 nan 0.000 0.484 104 F N 2.012 121.401 119.950 -0.935 0.000 2.075 104 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 104 F C 2.267 178.017 175.800 -0.084 0.000 1.113 104 F CA 1.783 59.517 58.000 -0.445 0.000 1.218 104 F CB -0.264 38.800 39.000 0.107 0.000 0.984 104 F HN -0.064 nan 8.300 nan 0.000 0.472 105 A N 0.672 123.601 122.820 0.181 0.000 1.908 105 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 105 A C 2.401 179.970 177.584 -0.025 0.000 1.181 105 A CA 1.889 53.998 52.037 0.120 0.000 0.627 105 A CB -0.992 18.110 19.000 0.171 0.000 0.818 105 A HN 0.507 nan 8.150 nan 0.000 0.445 106 R N -1.357 119.113 120.500 -0.049 0.000 2.091 106 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 106 R C 2.255 178.598 176.300 0.071 0.000 1.136 106 R CA 1.700 57.804 56.100 0.006 0.000 0.959 106 R CB -0.551 29.771 30.300 0.035 0.000 0.856 106 R HN 0.824 nan 8.270 nan 0.000 0.437 107 H N 0.759 119.831 119.070 0.005 0.000 2.267 107 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 107 H C 2.059 177.375 175.328 -0.020 0.000 1.080 107 H CA 2.303 58.470 56.048 0.199 0.000 1.278 107 H CB -0.017 29.927 29.762 0.304 0.000 1.365 107 H HN 0.174 nan 8.280 nan 0.000 0.489 108 I N 1.027 121.459 120.570 -0.229 0.000 2.163 108 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 108 I C 2.139 178.084 176.117 -0.286 0.000 1.085 108 I CA 1.323 62.427 61.300 -0.327 0.000 1.347 108 I CB -0.942 36.884 38.000 -0.290 0.000 1.044 108 I HN 0.255 nan 8.210 nan 0.000 0.408 109 D N 1.057 121.341 120.400 -0.193 0.000 2.106 109 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 109 D C 2.222 178.393 176.300 -0.215 0.000 0.997 109 D CA 1.918 55.822 54.000 -0.160 0.000 0.834 109 D CB -0.417 40.323 40.800 -0.100 0.000 0.956 109 D HN 0.290 nan 8.370 nan 0.000 0.448 110 T N 0.418 114.796 114.554 -0.292 0.000 2.701 110 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 110 T C 2.152 176.624 174.700 -0.380 0.000 1.040 110 T CA 1.608 63.452 62.100 -0.427 0.000 1.147 110 T CB -0.442 67.905 68.868 -0.868 0.000 0.865 110 T HN 0.146 nan 8.240 nan 0.000 0.426 111 V N 1.026 120.731 119.914 -0.347 0.000 2.548 111 V HA 0.154 4.274 4.120 -0.000 0.000 0.249 111 V C 2.473 178.547 176.094 -0.032 0.000 1.055 111 V CA 1.532 63.766 62.300 -0.111 0.000 1.065 111 V CB -1.095 30.779 31.823 0.084 0.000 0.681 111 V HN 0.429 nan 8.190 nan 0.000 0.462 112 A N 0.402 123.076 122.820 -0.244 0.000 1.929 112 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 112 A C 2.469 180.027 177.584 -0.043 0.000 1.176 112 A CA 1.915 53.821 52.037 -0.220 0.000 0.628 112 A CB -0.945 17.836 19.000 -0.365 0.000 0.816 112 A HN 0.965 nan 8.150 nan 0.000 0.444 113 A N -1.314 121.434 122.820 -0.120 0.000 1.897 113 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 113 A C 2.110 179.584 177.584 -0.183 0.000 1.181 113 A CA 1.526 53.491 52.037 -0.121 0.000 0.620 113 A CB -0.947 17.967 19.000 -0.143 0.000 0.821 113 A HN 0.716 nan 8.150 nan 0.000 0.443 114 H N -1.093 117.747 119.070 -0.385 0.000 2.319 114 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 114 H C 0.925 175.893 175.328 -0.601 0.000 1.097 114 H CA 2.022 57.660 56.048 -0.683 0.000 1.285 114 H CB -0.202 28.714 29.762 -1.411 0.000 1.368 114 H HN 0.483 nan 8.280 nan 0.000 0.495 115 F N 0.250 120.126 119.950 -0.124 0.000 2.693 115 F HA 0.292 4.819 4.527 -0.000 0.000 0.303 115 F C 2.337 178.149 175.800 0.020 0.000 1.097 115 F CA 0.312 58.306 58.000 -0.012 0.000 1.330 115 F CB -0.244 38.894 39.000 0.230 0.000 1.067 115 F HN 0.190 nan 8.300 nan 0.000 0.565 116 A N 0.809 123.693 122.820 0.107 0.000 1.935 116 A HA -0.304 4.016 4.320 -0.000 0.000 0.224 116 A C 2.457 180.094 177.584 0.090 0.000 1.324 116 A CA 2.384 54.476 52.037 0.091 0.000 0.686 116 A CB -1.403 17.597 19.000 -0.000 0.000 0.837 116 A HN 0.448 nan 8.150 nan 0.000 0.481 117 G N -2.368 106.456 108.800 0.041 0.000 3.233 117 G HA2 0.339 4.299 3.960 -0.000 0.000 0.234 117 G HA3 0.339 4.299 3.960 -0.000 0.000 0.234 117 G C 1.071 176.000 174.900 0.047 0.000 1.137 117 G CA 0.585 45.709 45.100 0.039 0.000 0.763 117 G HN 0.659 nan 8.290 nan 0.000 0.549 118 Q N -0.468 119.378 119.800 0.078 0.000 2.317 118 Q HA 0.253 4.593 4.340 -0.000 0.000 0.220 118 Q C -0.088 175.942 176.000 0.051 0.000 0.873 118 Q CA 0.144 55.994 55.803 0.079 0.000 0.936 118 Q CB 1.745 30.554 28.738 0.119 0.000 1.105 118 Q HN 0.220 nan 8.270 nan 0.000 0.520 119 V N 2.013 121.949 119.914 0.037 0.000 2.384 119 V HA 0.116 4.236 4.120 -0.000 0.000 0.287 119 V C 0.797 176.853 176.094 -0.065 0.000 1.020 119 V CA -0.406 61.820 62.300 -0.124 0.000 0.850 119 V CB 1.644 33.243 31.823 -0.374 0.000 0.987 119 V HN 0.139 nan 8.190 nan 0.000 0.436 120 K N 2.966 123.333 120.400 -0.054 0.000 2.097 120 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 120 K C 0.642 177.298 176.600 0.094 0.000 1.050 120 K CA 1.436 57.745 56.287 0.036 0.000 0.938 120 K CB 0.285 32.818 32.500 0.054 0.000 0.718 120 K HN 0.827 nan 8.250 nan 0.000 0.442 121 S N -2.071 113.654 115.700 0.041 0.000 2.625 121 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 121 S C -1.686 172.846 174.600 -0.114 0.000 1.161 121 S CA -1.141 57.181 58.200 0.204 0.000 0.820 121 S CB 0.921 64.395 63.200 0.457 0.000 1.137 121 S HN 0.273 nan 8.310 nan 0.000 0.470 122 W N 0.269 121.612 121.300 0.072 0.000 3.022 122 W HA 0.459 5.119 4.660 0.000 0.000 0.335 122 W C -1.377 175.116 176.519 -0.044 0.000 1.133 122 W CA -0.306 56.941 57.345 -0.163 0.000 1.219 122 W CB 1.646 31.048 29.460 -0.097 0.000 1.409 122 W HN 0.558 nan 8.180 nan 0.000 0.507 123 D N 2.379 122.857 120.400 0.130 0.000 2.402 123 D HA 0.122 4.762 4.640 -0.000 0.000 0.235 123 D C 1.060 177.441 176.300 0.134 0.000 1.226 123 D CA 0.205 54.315 54.000 0.184 0.000 0.918 123 D CB 1.352 42.259 40.800 0.178 0.000 1.043 123 D HN 0.073 nan 8.370 nan 0.000 0.506 124 V N 2.210 122.134 119.914 0.016 0.000 2.270 124 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 124 V C 1.011 177.000 176.094 -0.174 0.000 1.043 124 V CA 1.034 63.164 62.300 -0.283 0.000 1.014 124 V CB 0.091 31.329 31.823 -0.975 0.000 0.645 124 V HN 0.281 nan 8.190 nan 0.000 0.447 125 V N 0.506 120.399 119.914 -0.035 0.000 2.638 125 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 125 V C -0.907 175.217 176.094 0.050 0.000 1.052 125 V CA -0.749 61.635 62.300 0.140 0.000 0.885 125 V CB 1.842 33.886 31.823 0.368 0.000 0.999 125 V HN 0.468 nan 8.190 nan 0.000 0.424 126 N N 2.424 121.198 118.700 0.122 0.000 2.354 126 N HA 0.411 5.151 4.740 -0.000 0.000 0.287 126 N C -0.371 175.339 175.510 0.334 0.000 1.016 126 N CA -0.413 52.657 53.050 0.035 0.000 0.871 126 N CB 1.244 39.645 38.487 -0.144 0.000 1.299 126 N HN 0.752 nan 8.380 nan 0.000 0.482 127 E N 1.253 121.583 120.200 0.216 0.000 2.287 127 E HA -0.241 4.109 4.350 -0.000 0.000 0.229 127 E C -0.114 176.744 176.600 0.431 0.000 1.194 127 E CA 0.560 57.203 56.400 0.406 0.000 0.704 127 E CB -1.499 28.654 29.700 0.755 0.000 1.216 127 E HN 0.609 nan 8.360 nan 0.000 0.381 128 A N -0.069 123.039 122.820 0.479 0.000 2.081 128 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 128 A C 0.845 178.654 177.584 0.374 0.000 1.158 128 A CA 0.179 52.535 52.037 0.531 0.000 0.724 128 A CB 0.341 19.753 19.000 0.687 0.000 0.826 128 A HN 0.178 nan 8.150 nan 0.000 0.463 129 L N -0.191 121.181 121.223 0.248 0.000 2.426 129 L HA 0.299 4.639 4.340 -0.000 0.000 0.271 129 L C 0.090 176.978 176.870 0.030 0.000 1.169 129 L CA -0.454 54.415 54.840 0.049 0.000 0.836 129 L CB -0.110 41.938 42.059 -0.019 0.000 1.112 129 L HN 0.389 nan 8.230 nan 0.000 0.465 130 F N 3.778 123.668 119.950 -0.100 0.000 2.496 130 F HA 0.245 4.772 4.527 -0.000 0.000 0.344 130 F C 0.283 176.024 175.800 -0.099 0.000 1.155 130 F CA 0.117 58.065 58.000 -0.086 0.000 1.302 130 F CB 0.444 39.392 39.000 -0.087 0.000 1.159 130 F HN 0.510 nan 8.300 nan 0.000 0.595 131 D N 2.968 122.646 120.400 -1.204 0.000 2.763 131 D HA 0.117 4.757 4.640 -0.000 0.000 0.235 131 D C 0.374 176.038 176.300 -1.060 0.000 1.334 131 D CA -0.062 53.441 54.000 -0.829 0.000 0.950 131 D CB 1.997 42.533 40.800 -0.441 0.000 1.433 131 D HN 0.638 nan 8.370 nan 0.000 0.580 132 S N 2.064 117.390 115.700 -0.623 0.000 2.423 132 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 132 S C 1.593 176.118 174.600 -0.126 0.000 1.028 132 S CA 1.078 59.160 58.200 -0.196 0.000 1.000 132 S CB -0.025 63.217 63.200 0.071 0.000 0.797 132 S HN 0.495 nan 8.310 nan 0.000 0.487 133 A N 0.444 123.197 122.820 -0.111 0.000 2.415 133 A HA 0.419 4.739 4.320 -0.000 0.000 0.248 133 A C 0.516 178.117 177.584 0.029 0.000 1.299 133 A CA 0.169 52.192 52.037 -0.023 0.000 0.899 133 A CB -0.021 18.977 19.000 -0.004 0.000 0.997 133 A HN 0.354 nan 8.150 nan 0.000 0.506 134 D N -0.632 119.758 120.400 -0.018 0.000 3.117 134 D HA 0.125 4.765 4.640 -0.000 0.000 0.241 134 D C -1.633 174.656 176.300 -0.018 0.000 1.385 134 D CA -0.173 53.867 54.000 0.066 0.000 0.855 134 D CB 0.035 40.989 40.800 0.256 0.000 1.498 134 D HN -0.002 nan 8.370 nan 0.000 0.584 135 D N 1.968 122.350 120.400 -0.030 0.000 2.456 135 D HA 0.292 4.932 4.640 -0.000 0.000 0.287 135 D C -1.275 175.056 176.300 0.051 0.000 1.186 135 D CA -1.830 52.163 54.000 -0.011 0.000 0.916 135 D CB 1.424 42.248 40.800 0.040 0.000 1.029 135 D HN 0.118 nan 8.370 nan 0.000 0.498 136 P HA -0.081 nan 4.420 nan 0.000 0.220 136 P C 0.638 177.968 177.300 0.051 0.000 1.148 136 P CA 0.655 63.793 63.100 0.063 0.000 0.803 136 P CB 0.579 32.329 31.700 0.083 0.000 0.782 137 D N -0.070 120.361 120.400 0.051 0.000 2.263 137 D HA -0.065 4.574 4.640 -0.000 0.000 0.208 137 D C 1.627 177.953 176.300 0.043 0.000 0.971 137 D CA 1.583 55.605 54.000 0.038 0.000 0.867 137 D CB -0.380 40.438 40.800 0.031 0.000 0.929 137 D HN 0.270 nan 8.370 nan 0.000 0.492 138 G N 1.406 110.245 108.800 0.065 0.000 2.168 138 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.263 138 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.263 138 G C 1.089 176.028 174.900 0.065 0.000 0.977 138 G CA 0.453 45.593 45.100 0.067 0.000 0.659 138 G HN 0.355 nan 8.290 nan 0.000 0.533 139 R N 0.599 121.139 120.500 0.066 0.000 2.276 139 R HA 0.402 4.742 4.340 -0.000 0.000 0.196 139 R C 1.568 177.871 176.300 0.005 0.000 0.961 139 R CA 0.640 56.761 56.100 0.034 0.000 1.024 139 R CB 0.017 30.331 30.300 0.023 0.000 0.940 139 R HN 1.541 nan 8.270 nan 0.000 0.480 140 G N 1.025 109.855 108.800 0.050 0.000 2.796 140 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.571 140 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.571 140 G C -0.569 174.043 174.900 -0.480 0.000 1.370 140 G CA -0.290 44.718 45.100 -0.153 0.000 0.856 140 G HN 0.184 nan 8.290 nan 0.000 0.538 141 S N -0.425 114.650 115.700 -1.042 0.000 2.548 141 S HA 0.605 5.075 4.470 -0.000 0.000 0.277 141 S C 0.741 175.124 174.600 -0.362 0.000 1.315 141 S CA 0.770 58.416 58.200 -0.923 0.000 1.050 141 S CB 0.604 63.159 63.200 -1.074 0.000 0.918 141 S HN 2.152 nan 8.310 nan 0.000 0.497 142 A N 5.062 127.751 122.820 -0.218 0.000 2.937 142 A HA 0.521 4.841 4.320 -0.000 0.000 0.338 142 A C 0.421 178.046 177.584 0.067 0.000 1.273 142 A CA -0.667 51.320 52.037 -0.084 0.000 0.937 142 A CB -0.855 18.026 19.000 -0.198 0.000 1.133 142 A HN 1.002 nan 8.150 nan 0.000 0.491 143 N N 0.534 119.249 118.700 0.026 0.000 2.758 143 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 143 N C 1.034 176.567 175.510 0.037 0.000 1.076 143 N CA 2.501 55.596 53.050 0.075 0.000 0.696 143 N CB -1.136 37.460 38.487 0.180 0.000 0.979 143 N HN 1.830 nan 8.380 nan 0.000 0.550 144 G N -3.081 105.676 108.800 -0.072 0.000 2.217 144 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.246 144 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.246 144 G C -0.037 174.735 174.900 -0.214 0.000 0.990 144 G CA 0.292 45.294 45.100 -0.163 0.000 0.627 144 G HN 0.429 nan 8.290 nan 0.000 0.522 145 Y N 0.841 121.128 120.300 -0.021 0.000 2.335 145 Y HA 0.635 5.185 4.550 0.000 0.000 0.323 145 Y C 0.994 176.844 175.900 -0.083 0.000 1.224 145 Y CA -0.580 57.496 58.100 -0.040 0.000 1.241 145 Y CB 0.788 39.195 38.460 -0.089 0.000 1.235 145 Y HN 0.281 nan 8.280 nan 0.000 0.492 146 R N 2.059 122.656 120.500 0.162 0.000 2.308 146 R HA 0.199 4.539 4.340 -0.000 0.000 0.305 146 R C -0.842 175.420 176.300 -0.064 0.000 1.053 146 R CA -0.412 55.756 56.100 0.115 0.000 0.957 146 R CB 0.498 30.839 30.300 0.068 0.000 1.022 146 R HN 0.763 nan 8.270 nan 0.000 0.461 147 Q N 3.035 122.778 119.800 -0.096 0.000 3.247 147 Q HA 0.082 4.422 4.340 -0.000 0.000 0.326 147 Q C -0.103 175.921 176.000 0.040 0.000 1.402 147 Q CA -0.321 55.415 55.803 -0.112 0.000 0.994 147 Q CB 0.655 29.352 28.738 -0.068 0.000 1.647 147 Q HN 0.722 nan 8.270 nan 0.000 0.523 148 S N -1.731 114.019 115.700 0.084 0.000 2.661 148 S HA 0.163 4.633 4.470 -0.000 0.000 0.265 148 S C 1.570 176.145 174.600 -0.041 0.000 1.225 148 S CA -0.608 57.620 58.200 0.046 0.000 0.986 148 S CB 0.828 64.118 63.200 0.150 0.000 1.008 148 S HN 0.227 nan 8.310 nan 0.000 0.565 149 V N -0.382 119.393 119.914 -0.232 0.000 2.324 149 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 149 V C 2.124 177.995 176.094 -0.372 0.000 1.060 149 V CA 1.949 64.029 62.300 -0.366 0.000 1.042 149 V CB -1.758 29.752 31.823 -0.522 0.000 0.650 149 V HN 0.794 nan 8.190 nan 0.000 0.450 150 F N -0.228 119.687 119.950 -0.059 0.000 2.126 150 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 150 F C 2.444 177.973 175.800 -0.451 0.000 1.096 150 F CA 1.784 59.618 58.000 -0.275 0.000 1.255 150 F CB -1.215 37.363 39.000 -0.704 0.000 0.997 150 F HN 0.124 nan 8.300 nan 0.000 0.479 151 Y N 1.081 121.214 120.300 -0.278 0.000 2.163 151 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 151 Y C 2.561 178.474 175.900 0.022 0.000 1.136 151 Y CA 1.482 59.593 58.100 0.017 0.000 1.147 151 Y CB -0.299 38.248 38.460 0.145 0.000 0.987 151 Y HN -0.137 nan 8.280 nan 0.000 0.509 152 R N -0.358 120.208 120.500 0.111 0.000 2.083 152 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 152 R C 2.201 178.410 176.300 -0.152 0.000 1.137 152 R CA 1.596 57.688 56.100 -0.013 0.000 0.951 152 R CB -0.395 29.875 30.300 -0.050 0.000 0.851 152 R HN 0.386 nan 8.270 nan 0.000 0.434 153 Q N -0.294 119.340 119.800 -0.277 0.000 2.119 153 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 153 Q C 1.752 177.608 176.000 -0.240 0.000 0.972 153 Q CA 1.415 56.966 55.803 -0.421 0.000 0.847 153 Q CB -0.037 28.038 28.738 -1.106 0.000 0.903 153 Q HN 0.313 nan 8.270 nan 0.000 0.433 154 F N -0.488 119.328 119.950 -0.223 0.000 2.789 154 F HA 0.195 4.722 4.527 0.000 0.000 0.300 154 F C 1.468 177.151 175.800 -0.195 0.000 1.132 154 F CA 0.661 58.574 58.000 -0.144 0.000 1.404 154 F CB 0.222 39.189 39.000 -0.054 0.000 1.114 154 F HN 0.189 nan 8.300 nan 0.000 0.584 155 G N 0.521 109.248 108.800 -0.121 0.000 2.198 155 G HA2 0.055 4.015 3.960 -0.000 0.000 0.260 155 G HA3 0.055 4.015 3.960 -0.000 0.000 0.260 155 G C 0.505 175.179 174.900 -0.377 0.000 1.025 155 G CA 0.160 45.134 45.100 -0.210 0.000 0.769 155 G HN 0.995 nan 8.290 nan 0.000 0.507 156 G N -1.810 106.570 108.800 -0.700 0.000 2.343 156 G HA2 0.603 4.563 3.960 -0.000 0.000 0.289 156 G HA3 0.603 4.563 3.960 -0.000 0.000 0.289 156 G C -2.224 172.336 174.900 -0.566 0.000 1.295 156 G CA 0.262 44.834 45.100 -0.881 0.000 0.869 156 G HN 0.403 nan 8.290 nan 0.000 0.522 157 P HA 0.109 nan 4.420 nan 0.000 0.249 157 P C 0.639 177.734 177.300 -0.341 0.000 1.241 157 P CA 0.681 63.568 63.100 -0.354 0.000 0.781 157 P CB 0.259 31.478 31.700 -0.803 0.000 1.088 158 E N -0.222 119.868 120.200 -0.184 0.000 2.338 158 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 158 E C 1.760 178.216 176.600 -0.241 0.000 1.007 158 E CA 0.985 57.310 56.400 -0.125 0.000 0.849 158 E CB -1.173 28.540 29.700 0.022 0.000 0.774 158 E HN 0.531 nan 8.360 nan 0.000 0.506 159 Y N -0.465 119.518 120.300 -0.530 0.000 2.333 159 Y HA -0.112 4.437 4.550 -0.000 0.000 0.290 159 Y C 1.714 177.439 175.900 -0.292 0.000 1.144 159 Y CA 0.778 58.243 58.100 -1.057 0.000 1.228 159 Y CB -0.571 37.038 38.460 -1.419 0.000 0.985 159 Y HN -0.017 nan 8.280 nan 0.000 0.542 160 I N 0.971 121.107 120.570 -0.724 0.000 2.202 160 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 160 I C 1.645 177.810 176.117 0.081 0.000 1.091 160 I CA 1.751 62.884 61.300 -0.279 0.000 1.368 160 I CB -0.492 37.343 38.000 -0.275 0.000 1.058 160 I HN 0.176 nan 8.210 nan 0.000 0.410 161 D N 0.705 121.095 120.400 -0.016 0.000 2.117 161 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 161 D C 2.010 178.393 176.300 0.139 0.000 0.987 161 D CA 1.239 55.276 54.000 0.061 0.000 0.829 161 D CB -0.166 40.638 40.800 0.007 0.000 0.961 161 D HN 0.363 nan 8.370 nan 0.000 0.460 162 E N 0.572 120.837 120.200 0.109 0.000 2.077 162 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 162 E C 1.958 178.705 176.600 0.245 0.000 0.989 162 E CA 1.365 57.880 56.400 0.191 0.000 0.800 162 E CB -0.181 29.659 29.700 0.232 0.000 0.746 162 E HN 0.210 nan 8.360 nan 0.000 0.452 163 A N -0.070 122.911 122.820 0.268 0.000 1.883 163 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 163 A C 2.028 179.620 177.584 0.013 0.000 1.186 163 A CA 1.517 53.639 52.037 0.142 0.000 0.624 163 A CB -0.976 18.084 19.000 0.101 0.000 0.822 163 A HN 0.397 nan 8.150 nan 0.000 0.444 164 F N -0.093 119.891 119.950 0.056 0.000 2.113 164 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 164 F C 2.641 178.458 175.800 0.028 0.000 1.103 164 F CA 1.806 59.829 58.000 0.039 0.000 1.248 164 F CB -0.315 38.709 39.000 0.040 0.000 0.999 164 F HN 0.102 nan 8.300 nan 0.000 0.475 165 R N -0.170 120.460 120.500 0.217 0.000 2.083 165 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 165 R C 2.252 178.602 176.300 0.083 0.000 1.137 165 R CA 1.658 57.837 56.100 0.132 0.000 0.951 165 R CB -0.560 29.809 30.300 0.115 0.000 0.851 165 R HN 0.163 nan 8.270 nan 0.000 0.434 166 R N 0.602 121.145 120.500 0.072 0.000 2.083 166 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 166 R C 2.304 178.578 176.300 -0.044 0.000 1.137 166 R CA 1.763 57.875 56.100 0.020 0.000 0.951 166 R CB -0.436 29.878 30.300 0.024 0.000 0.851 166 R HN 0.290 nan 8.270 nan 0.000 0.434 167 A N 0.351 123.122 122.820 -0.083 0.000 1.877 167 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 167 A C 2.109 179.663 177.584 -0.049 0.000 1.186 167 A CA 1.739 53.688 52.037 -0.147 0.000 0.620 167 A CB -0.552 18.305 19.000 -0.238 0.000 0.822 167 A HN 0.328 nan 8.150 nan 0.000 0.443 168 R N 0.056 120.568 120.500 0.020 0.000 2.083 168 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 168 R C 2.168 178.487 176.300 0.031 0.000 1.137 168 R CA 2.091 58.224 56.100 0.053 0.000 0.951 168 R CB -0.678 29.672 30.300 0.083 0.000 0.851 168 R HN 0.381 nan 8.270 nan 0.000 0.434 169 A N 0.346 123.178 122.820 0.020 0.000 1.877 169 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 169 A C 2.423 180.003 177.584 -0.007 0.000 1.186 169 A CA 1.740 53.783 52.037 0.010 0.000 0.620 169 A CB -1.096 17.911 19.000 0.011 0.000 0.822 169 A HN 0.559 nan 8.150 nan 0.000 0.443 170 A N -1.336 121.467 122.820 -0.029 0.000 1.969 170 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 170 A C 0.922 178.492 177.584 -0.025 0.000 1.169 170 A CA 1.683 53.691 52.037 -0.047 0.000 0.635 170 A CB -0.114 18.831 19.000 -0.092 0.000 0.810 170 A HN 0.432 nan 8.150 nan 0.000 0.445 171 D N -2.394 118.006 120.400 -0.000 0.000 2.330 171 D HA 0.359 4.999 4.640 -0.000 0.000 0.249 171 D C -2.556 173.780 176.300 0.061 0.000 1.306 171 D CA -1.677 52.349 54.000 0.042 0.000 0.956 171 D CB 1.205 42.061 40.800 0.094 0.000 1.261 171 D HN -0.084 nan 8.370 nan 0.000 0.544 172 P HA -0.028 nan 4.420 nan 0.000 0.230 172 P C 1.120 178.460 177.300 0.067 0.000 1.158 172 P CA 0.997 64.128 63.100 0.052 0.000 0.769 172 P CB 0.309 32.031 31.700 0.036 0.000 0.807 173 T N -4.662 109.938 114.554 0.078 0.000 3.037 173 T HA 0.335 4.685 4.350 -0.000 0.000 0.251 173 T C 0.935 175.707 174.700 0.119 0.000 1.079 173 T CA -0.147 62.005 62.100 0.086 0.000 1.067 173 T CB -0.380 68.530 68.868 0.072 0.000 0.948 173 T HN -0.024 nan 8.240 nan 0.000 0.496 174 A N 1.517 124.432 122.820 0.158 0.000 2.401 174 A HA 0.427 4.747 4.320 -0.000 0.000 0.259 174 A C 0.070 177.790 177.584 0.228 0.000 1.103 174 A CA -0.548 51.621 52.037 0.221 0.000 0.789 174 A CB 0.057 19.266 19.000 0.348 0.000 1.035 174 A HN 0.547 nan 8.150 nan 0.000 0.491 175 E N 1.389 121.743 120.200 0.257 0.000 2.324 175 E HA 0.273 4.623 4.350 -0.000 0.000 0.271 175 E C -0.918 175.893 176.600 0.352 0.000 1.028 175 E CA 0.121 56.674 56.400 0.256 0.000 0.890 175 E CB 0.524 30.441 29.700 0.362 0.000 1.004 175 E HN 0.539 nan 8.360 nan 0.000 0.431 176 L N 4.761 126.125 121.223 0.235 0.000 2.272 176 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 176 L C -0.762 176.334 176.870 0.378 0.000 1.032 176 L CA -0.639 54.410 54.840 0.349 0.000 0.810 176 L CB 0.161 42.440 42.059 0.367 0.000 1.205 176 L HN 0.484 nan 8.230 nan 0.000 0.422 177 Y N 1.680 122.220 120.300 0.400 0.000 2.509 177 Y HA 0.384 4.934 4.550 -0.000 0.000 0.341 177 Y C -0.392 175.795 175.900 0.478 0.000 1.038 177 Y CA -0.650 57.696 58.100 0.409 0.000 1.089 177 Y CB 1.926 40.565 38.460 0.298 0.000 1.241 177 Y HN 0.362 nan 8.280 nan 0.000 0.468 178 Y N 2.840 123.475 120.300 0.558 0.000 2.330 178 Y HA 0.491 5.041 4.550 -0.000 0.000 0.336 178 Y C -0.908 175.148 175.900 0.260 0.000 1.036 178 Y CA -0.825 57.540 58.100 0.442 0.000 1.125 178 Y CB 0.841 39.480 38.460 0.298 0.000 1.194 178 Y HN 0.716 nan 8.280 nan 0.000 0.469 179 N N 3.676 122.034 118.700 -0.571 0.000 2.265 179 N HA 0.496 5.236 4.740 -0.000 0.000 0.300 179 N C -2.100 173.110 175.510 -0.500 0.000 1.148 179 N CA -0.372 52.464 53.050 -0.357 0.000 0.772 179 N CB 1.782 40.184 38.487 -0.141 0.000 1.434 179 N HN 0.808 nan 8.380 nan 0.000 0.481 180 D N -0.343 119.920 120.400 -0.228 0.000 2.755 180 D HA 0.293 4.933 4.640 -0.000 0.000 0.277 180 D C -1.535 174.801 176.300 0.059 0.000 1.261 180 D CA -0.343 53.615 54.000 -0.069 0.000 0.759 180 D CB 0.722 41.485 40.800 -0.063 0.000 1.279 180 D HN 0.299 nan 8.370 nan 0.000 0.420 181 F N 0.532 120.503 119.950 0.035 0.000 2.523 181 F HA 0.626 5.153 4.527 -0.000 0.000 0.329 181 F C 1.077 176.940 175.800 0.105 0.000 1.061 181 F CA -0.672 57.381 58.000 0.088 0.000 0.967 181 F CB 0.838 39.929 39.000 0.152 0.000 1.218 181 F HN 0.283 nan 8.300 nan 0.000 0.480 182 N N -1.027 117.814 118.700 0.235 0.000 2.972 182 N HA -0.216 4.524 4.740 -0.000 0.000 0.225 182 N C 1.002 176.565 175.510 0.089 0.000 0.883 182 N CA 1.686 54.819 53.050 0.139 0.000 1.010 182 N CB -1.530 36.979 38.487 0.037 0.000 1.052 182 N HN 0.996 nan 8.380 nan 0.000 0.598 183 T N -1.092 113.520 114.554 0.096 0.000 3.163 183 T HA -0.038 4.312 4.350 -0.000 0.000 0.260 183 T C 1.323 176.213 174.700 0.318 0.000 1.156 183 T CA 1.168 63.349 62.100 0.136 0.000 1.072 183 T CB 0.072 68.954 68.868 0.024 0.000 0.937 183 T HN 0.431 nan 8.240 nan 0.000 0.528 184 E N 1.339 121.713 120.200 0.290 0.000 2.472 184 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 184 E C 1.405 178.036 176.600 0.050 0.000 1.033 184 E CA 0.203 56.707 56.400 0.173 0.000 0.886 184 E CB -0.194 29.561 29.700 0.091 0.000 0.944 184 E HN 0.590 nan 8.360 nan 0.000 0.492 185 E N 1.048 121.287 120.200 0.065 0.000 2.338 185 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 185 E C 0.081 176.682 176.600 0.002 0.000 1.007 185 E CA 0.482 56.888 56.400 0.009 0.000 0.849 185 E CB -0.153 29.595 29.700 0.081 0.000 0.774 185 E HN 0.159 nan 8.360 nan 0.000 0.506 186 N N -1.034 117.686 118.700 0.033 0.000 2.776 186 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 186 N C -0.350 175.178 175.510 0.030 0.000 1.111 186 N CA 0.812 53.879 53.050 0.028 0.000 0.711 186 N CB -1.116 37.370 38.487 -0.000 0.000 1.065 186 N HN 0.284 nan 8.380 nan 0.000 0.556 187 G N -1.397 107.427 108.800 0.040 0.000 3.039 187 G HA2 0.673 4.633 3.960 -0.000 0.000 0.159 187 G HA3 0.673 4.633 3.960 -0.000 0.000 0.159 187 G C 1.085 176.003 174.900 0.030 0.000 1.284 187 G CA 0.212 45.335 45.100 0.040 0.000 0.996 187 G HN 0.447 nan 8.290 nan 0.000 0.592 188 A N -0.330 122.508 122.820 0.030 0.000 1.892 188 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 188 A C 2.184 179.772 177.584 0.006 0.000 1.188 188 A CA 2.447 54.496 52.037 0.021 0.000 0.631 188 A CB -0.594 18.427 19.000 0.036 0.000 0.822 188 A HN 0.525 nan 8.150 nan 0.000 0.447 189 K N -1.226 119.177 120.400 0.005 0.000 2.147 189 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 189 K C 2.033 178.621 176.600 -0.022 0.000 1.049 189 K CA 1.659 57.931 56.287 -0.025 0.000 0.936 189 K CB -0.231 32.236 32.500 -0.054 0.000 0.722 189 K HN 0.523 nan 8.250 nan 0.000 0.446 190 T N 0.120 114.682 114.554 0.012 0.000 2.746 190 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 190 T C 1.731 176.434 174.700 0.006 0.000 1.039 190 T CA 1.796 63.917 62.100 0.035 0.000 1.142 190 T CB -0.353 68.555 68.868 0.066 0.000 0.866 190 T HN 0.307 nan 8.240 nan 0.000 0.444 191 T N 2.124 116.676 114.554 -0.003 0.000 2.684 191 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 191 T C 2.403 177.073 174.700 -0.050 0.000 1.036 191 T CA 1.296 63.386 62.100 -0.018 0.000 1.148 191 T CB -0.623 68.237 68.868 -0.012 0.000 0.863 191 T HN 0.438 nan 8.240 nan 0.000 0.436 192 A N 1.156 123.932 122.820 -0.074 0.000 1.940 192 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 192 A C 2.249 179.727 177.584 -0.178 0.000 1.176 192 A CA 1.427 53.376 52.037 -0.146 0.000 0.631 192 A CB -0.781 18.115 19.000 -0.173 0.000 0.814 192 A HN 0.435 nan 8.150 nan 0.000 0.446 193 L N -0.234 120.915 121.223 -0.123 0.000 2.017 193 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 193 L C 2.344 179.141 176.870 -0.122 0.000 1.073 193 L CA 1.944 56.706 54.840 -0.129 0.000 0.745 193 L CB -0.598 41.421 42.059 -0.065 0.000 0.894 193 L HN 0.126 nan 8.230 nan 0.000 0.432 194 V N 0.480 120.352 119.914 -0.070 0.000 2.287 194 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 194 V C 2.279 178.332 176.094 -0.068 0.000 1.053 194 V CA 2.419 64.688 62.300 -0.051 0.000 1.027 194 V CB -0.927 30.883 31.823 -0.021 0.000 0.646 194 V HN 0.599 nan 8.190 nan 0.000 0.447 195 N N -0.145 118.510 118.700 -0.075 0.000 2.120 195 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 195 N C 1.884 177.354 175.510 -0.066 0.000 1.024 195 N CA 1.354 54.368 53.050 -0.060 0.000 0.852 195 N CB -0.209 38.245 38.487 -0.054 0.000 1.003 195 N HN 0.419 nan 8.380 nan 0.000 0.424 196 L N 0.913 122.061 121.223 -0.125 0.000 2.012 196 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 196 L C 1.951 178.720 176.870 -0.169 0.000 1.073 196 L CA 1.202 55.963 54.840 -0.131 0.000 0.748 196 L CB -0.215 41.662 42.059 -0.303 0.000 0.891 196 L HN 0.026 nan 8.230 nan 0.000 0.431 197 V N -0.401 119.398 119.914 -0.191 0.000 2.343 197 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 197 V C 2.453 178.473 176.094 -0.124 0.000 1.051 197 V CA 2.054 64.249 62.300 -0.174 0.000 1.036 197 V CB -0.561 31.184 31.823 -0.130 0.000 0.654 197 V HN 0.542 nan 8.190 nan 0.000 0.451 198 Q N -0.445 119.304 119.800 -0.087 0.000 2.084 198 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 198 Q C 2.521 178.485 176.000 -0.060 0.000 0.978 198 Q CA 1.887 57.653 55.803 -0.061 0.000 0.844 198 Q CB -0.161 28.552 28.738 -0.042 0.000 0.898 198 Q HN 0.515 nan 8.270 nan 0.000 0.426 199 R N 0.117 120.584 120.500 -0.055 0.000 2.073 199 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 199 R C 2.198 178.455 176.300 -0.071 0.000 1.134 199 R CA 1.206 57.280 56.100 -0.043 0.000 0.952 199 R CB -0.227 30.067 30.300 -0.011 0.000 0.850 199 R HN 0.277 nan 8.270 nan 0.000 0.433 200 L N 0.663 121.818 121.223 -0.113 0.000 2.046 200 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 200 L C 2.507 179.299 176.870 -0.130 0.000 1.077 200 L CA 1.242 55.988 54.840 -0.156 0.000 0.747 200 L CB -0.506 41.394 42.059 -0.265 0.000 0.896 200 L HN 0.307 nan 8.230 nan 0.000 0.432 201 L N -0.394 120.761 121.223 -0.113 0.000 2.017 201 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 201 L C 2.424 179.258 176.870 -0.060 0.000 1.073 201 L CA 1.126 55.915 54.840 -0.085 0.000 0.745 201 L CB -0.700 41.316 42.059 -0.072 0.000 0.894 201 L HN 0.350 nan 8.230 nan 0.000 0.432 202 N N 0.676 119.346 118.700 -0.051 0.000 2.104 202 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 202 N C 1.328 176.818 175.510 -0.033 0.000 1.024 202 N CA 1.417 54.446 53.050 -0.036 0.000 0.853 202 N CB -0.571 37.898 38.487 -0.029 0.000 1.008 202 N HN 0.465 nan 8.380 nan 0.000 0.424 203 N N -0.013 118.663 118.700 -0.040 0.000 2.521 203 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 203 N C 0.610 176.102 175.510 -0.029 0.000 1.146 203 N CA 0.289 53.320 53.050 -0.032 0.000 0.893 203 N CB 0.215 38.680 38.487 -0.035 0.000 0.975 203 N HN 0.231 nan 8.380 nan 0.000 0.451 204 G N 0.973 109.751 108.800 -0.036 0.000 2.198 204 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 204 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 204 G C 0.065 174.946 174.900 -0.030 0.000 1.025 204 G CA -0.098 44.984 45.100 -0.029 0.000 0.769 204 G HN 0.163 nan 8.290 nan 0.000 0.507 205 V N 2.084 121.963 119.914 -0.058 0.000 2.555 205 V HA 0.305 4.425 4.120 -0.000 0.000 0.286 205 V C -0.757 175.288 176.094 -0.082 0.000 1.044 205 V CA -0.714 61.548 62.300 -0.063 0.000 1.026 205 V CB 1.292 33.040 31.823 -0.126 0.000 0.981 205 V HN 0.289 nan 8.190 nan 0.000 0.480 206 P HA 0.161 nan 4.420 nan 0.000 0.241 206 P C -0.355 176.968 177.300 0.038 0.000 1.760 206 P CA 0.319 63.436 63.100 0.028 0.000 1.081 206 P CB 0.120 31.873 31.700 0.089 0.000 1.975 207 I N 1.487 121.961 120.570 -0.159 0.000 2.336 207 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 207 I C 0.458 176.514 176.117 -0.101 0.000 0.991 207 I CA -0.524 60.633 61.300 -0.238 0.000 1.227 207 I CB 1.441 39.068 38.000 -0.621 0.000 1.366 207 I HN -0.055 nan 8.210 nan 0.000 0.466 208 D N 5.788 126.148 120.400 -0.066 0.000 2.355 208 D HA 0.234 4.874 4.640 -0.000 0.000 0.206 208 D C 0.559 176.673 176.300 -0.310 0.000 1.010 208 D CA 0.419 54.323 54.000 -0.160 0.000 0.875 208 D CB 1.071 41.785 40.800 -0.144 0.000 0.966 208 D HN 0.689 nan 8.370 nan 0.000 0.512 209 G N -0.309 108.230 108.800 -0.434 0.000 2.608 209 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 209 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 209 G C -1.797 173.106 174.900 0.004 0.000 1.425 209 G CA -0.446 44.417 45.100 -0.394 0.000 0.787 209 G HN -0.074 nan 8.290 nan 0.000 0.484 210 V N 0.029 120.085 119.914 0.237 0.000 2.487 210 V HA 0.782 4.902 4.120 -0.000 0.000 0.298 210 V C 0.674 176.951 176.094 0.305 0.000 1.028 210 V CA -0.121 62.337 62.300 0.264 0.000 0.860 210 V CB 1.612 33.494 31.823 0.097 0.000 0.991 210 V HN 1.179 nan 8.190 nan 0.000 0.427 211 G N 2.956 111.867 108.800 0.185 0.000 2.371 211 G HA2 0.670 4.630 3.960 -0.000 0.000 0.326 211 G HA3 0.670 4.630 3.960 -0.000 0.000 0.326 211 G C -1.312 173.517 174.900 -0.118 0.000 1.127 211 G CA -0.309 44.830 45.100 0.064 0.000 0.885 211 G HN 0.415 nan 8.290 nan 0.000 0.477 212 F N 0.743 120.693 119.950 0.000 0.000 2.402 212 F HA 0.305 4.832 4.527 -0.000 0.000 0.355 212 F C 1.620 177.357 175.800 -0.105 0.000 1.123 212 F CA -0.542 57.449 58.000 -0.014 0.000 1.021 212 F CB 2.341 41.345 39.000 0.006 0.000 1.160 212 F HN 0.541 nan 8.300 nan 0.000 0.451 213 Q N 2.931 122.734 119.800 0.006 0.000 2.096 213 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 213 Q C 0.511 176.337 176.000 -0.291 0.000 0.982 213 Q CA 1.151 56.831 55.803 -0.205 0.000 0.850 213 Q CB -0.005 28.637 28.738 -0.160 0.000 0.901 213 Q HN 0.611 nan 8.270 nan 0.000 0.422 214 M N 0.344 119.891 119.600 -0.088 0.000 2.417 214 M HA -0.165 4.315 4.480 -0.000 0.000 0.205 214 M C -1.261 174.945 176.300 -0.156 0.000 0.452 214 M CA 0.681 55.928 55.300 -0.088 0.000 0.512 214 M CB -2.085 30.452 32.600 -0.104 0.000 1.774 214 M HN 0.324 nan 8.290 nan 0.000 0.874 215 H N 0.609 119.739 119.070 0.099 0.000 2.982 215 H HA 0.506 5.062 4.556 -0.000 0.000 0.261 215 H C 0.668 176.067 175.328 0.119 0.000 1.603 215 H CA 0.074 56.200 56.048 0.131 0.000 1.398 215 H CB 0.020 29.910 29.762 0.214 0.000 1.693 215 H HN 0.476 nan 8.280 nan 0.000 0.535 216 V N 0.594 120.582 119.914 0.123 0.000 3.302 216 V HA 0.610 4.730 4.120 -0.000 0.000 0.316 216 V C 0.322 176.472 176.094 0.094 0.000 1.111 216 V CA -1.076 61.288 62.300 0.107 0.000 1.029 216 V CB 2.148 33.986 31.823 0.025 0.000 1.170 216 V HN 0.341 nan 8.190 nan 0.000 0.452 217 M N 0.546 120.220 119.600 0.124 0.000 2.777 217 M HA 0.506 4.986 4.480 -0.000 0.000 0.307 217 M C 0.928 177.286 176.300 0.097 0.000 1.228 217 M CA -0.782 54.593 55.300 0.126 0.000 0.871 217 M CB 1.655 34.368 32.600 0.189 0.000 1.721 217 M HN 0.733 nan 8.290 nan 0.000 0.487 218 N N 0.658 119.421 118.700 0.104 0.000 2.104 218 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 218 N C 0.162 175.724 175.510 0.086 0.000 1.024 218 N CA 1.455 54.557 53.050 0.088 0.000 0.853 218 N CB 0.076 38.633 38.487 0.116 0.000 1.008 218 N HN 0.537 nan 8.380 nan 0.000 0.424 219 D N -2.059 118.415 120.400 0.123 0.000 2.479 219 D HA 0.060 4.700 4.640 -0.000 0.000 0.218 219 D C -0.743 175.671 176.300 0.190 0.000 1.177 219 D CA -0.079 53.996 54.000 0.126 0.000 0.830 219 D CB 0.703 41.573 40.800 0.116 0.000 1.014 219 D HN 0.193 nan 8.370 nan 0.000 0.503 220 Y N 0.917 121.250 120.300 0.055 0.000 2.482 220 Y HA 0.324 4.874 4.550 -0.000 0.000 0.334 220 Y C -2.800 173.135 175.900 0.059 0.000 1.091 220 Y CA -1.849 56.286 58.100 0.060 0.000 1.027 220 Y CB 2.065 40.575 38.460 0.084 0.000 1.306 220 Y HN -0.229 nan 8.280 nan 0.000 0.446 221 P HA 0.233 nan 4.420 nan 0.000 0.274 221 P C -0.890 176.176 177.300 -0.390 0.000 1.246 221 P CA -0.393 62.088 63.100 -1.031 0.000 0.795 221 P CB 0.778 32.047 31.700 -0.718 0.000 1.006 222 S N 0.220 115.749 115.700 -0.285 0.000 2.579 222 S HA 0.059 4.529 4.470 -0.000 0.000 0.275 222 S C 1.265 175.798 174.600 -0.111 0.000 1.345 222 S CA -0.329 57.796 58.200 -0.125 0.000 1.031 222 S CB -0.388 62.765 63.200 -0.077 0.000 0.892 222 S HN 0.296 nan 8.310 nan 0.000 0.529 223 I N 1.110 121.637 120.570 -0.072 0.000 2.614 223 I HA 0.042 4.212 4.170 -0.000 0.000 0.258 223 I C 2.444 178.521 176.117 -0.067 0.000 1.189 223 I CA 1.250 62.509 61.300 -0.069 0.000 1.462 223 I CB -1.600 36.372 38.000 -0.047 0.000 1.092 223 I HN 0.755 nan 8.210 nan 0.000 0.442 224 A N 1.350 124.136 122.820 -0.056 0.000 1.902 224 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 224 A C 2.208 179.759 177.584 -0.056 0.000 1.181 224 A CA 1.969 53.977 52.037 -0.047 0.000 0.623 224 A CB -0.752 18.227 19.000 -0.034 0.000 0.818 224 A HN 0.489 nan 8.150 nan 0.000 0.443 225 N N -0.094 118.562 118.700 -0.073 0.000 2.171 225 N HA -0.019 4.721 4.740 -0.000 0.000 0.184 225 N C 1.688 177.147 175.510 -0.084 0.000 1.021 225 N CA 1.278 54.283 53.050 -0.075 0.000 0.854 225 N CB -0.370 38.056 38.487 -0.101 0.000 0.994 225 N HN 0.546 nan 8.380 nan 0.000 0.426 226 I N 1.043 121.547 120.570 -0.109 0.000 2.208 226 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 226 I C 2.607 178.633 176.117 -0.151 0.000 1.097 226 I CA 0.953 62.172 61.300 -0.136 0.000 1.363 226 I CB -0.139 37.780 38.000 -0.134 0.000 1.051 226 I HN 0.094 nan 8.210 nan 0.000 0.413 227 R N 0.468 120.902 120.500 -0.110 0.000 2.082 227 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 227 R C 2.386 178.633 176.300 -0.088 0.000 1.136 227 R CA 2.000 58.042 56.100 -0.097 0.000 0.935 227 R CB -0.383 29.877 30.300 -0.067 0.000 0.842 227 R HN 0.467 nan 8.270 nan 0.000 0.430 228 Q N -0.512 119.251 119.800 -0.062 0.000 2.030 228 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 228 Q C 2.153 178.138 176.000 -0.026 0.000 0.986 228 Q CA 1.797 57.577 55.803 -0.038 0.000 0.843 228 Q CB -0.229 28.494 28.738 -0.025 0.000 0.904 228 Q HN 0.393 nan 8.270 nan 0.000 0.420 229 A N 0.698 123.503 122.820 -0.025 0.000 1.948 229 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 229 A C 2.044 179.657 177.584 0.049 0.000 1.177 229 A CA 1.722 53.783 52.037 0.040 0.000 0.636 229 A CB -0.544 18.498 19.000 0.070 0.000 0.815 229 A HN 0.333 nan 8.150 nan 0.000 0.449 230 M N -1.467 118.049 119.600 -0.140 0.000 2.200 230 M HA -0.177 4.303 4.480 -0.000 0.000 0.265 230 M C 2.480 178.765 176.300 -0.026 0.000 1.066 230 M CA 1.441 56.634 55.300 -0.177 0.000 1.127 230 M CB -0.348 32.054 32.600 -0.330 0.000 1.379 230 M HN 0.509 nan 8.290 nan 0.000 0.420 231 Q N 0.511 120.286 119.800 -0.041 0.000 2.030 231 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 231 Q C 1.973 177.979 176.000 0.009 0.000 0.986 231 Q CA 1.648 57.437 55.803 -0.023 0.000 0.843 231 Q CB -0.102 28.618 28.738 -0.030 0.000 0.904 231 Q HN 0.468 nan 8.270 nan 0.000 0.420 232 K N 0.139 120.555 120.400 0.026 0.000 2.074 232 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 232 K C 2.014 178.645 176.600 0.051 0.000 1.048 232 K CA 1.305 57.614 56.287 0.036 0.000 0.926 232 K CB -0.141 32.385 32.500 0.044 0.000 0.713 232 K HN 0.199 nan 8.250 nan 0.000 0.444 233 I N 0.741 121.371 120.570 0.101 0.000 2.202 233 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 233 I C 2.357 178.514 176.117 0.067 0.000 1.091 233 I CA 1.095 62.459 61.300 0.106 0.000 1.368 233 I CB -1.037 37.092 38.000 0.215 0.000 1.058 233 I HN -0.069 nan 8.210 nan 0.000 0.410 234 V N 1.716 121.665 119.914 0.058 0.000 2.380 234 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 234 V C 2.769 178.865 176.094 0.003 0.000 1.063 234 V CA 1.946 64.258 62.300 0.019 0.000 1.055 234 V CB -1.094 30.720 31.823 -0.015 0.000 0.657 234 V HN 0.489 nan 8.190 nan 0.000 0.455 235 A N -0.708 122.114 122.820 0.004 0.000 2.066 235 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 235 A C 2.090 179.671 177.584 -0.005 0.000 1.157 235 A CA 1.076 53.111 52.037 -0.004 0.000 0.670 235 A CB -0.437 18.561 19.000 -0.003 0.000 0.804 235 A HN 0.549 nan 8.150 nan 0.000 0.453 236 L N -0.829 120.393 121.223 -0.002 0.000 2.362 236 L HA 0.007 4.347 4.340 -0.000 0.000 0.219 236 L C 1.091 177.950 176.870 -0.018 0.000 1.134 236 L CA 0.911 55.744 54.840 -0.011 0.000 0.807 236 L CB -0.191 41.860 42.059 -0.014 0.000 0.927 236 L HN 0.458 nan 8.230 nan 0.000 0.447 237 S N -1.683 114.008 115.700 -0.016 0.000 2.552 237 S HA 0.356 4.825 4.470 -0.000 0.000 0.272 237 S C -2.371 172.219 174.600 -0.017 0.000 1.150 237 S CA -0.871 57.317 58.200 -0.020 0.000 0.849 237 S CB 1.749 64.932 63.200 -0.028 0.000 1.113 237 S HN -0.165 nan 8.310 nan 0.000 0.458 238 P HA 0.178 nan 4.420 nan 0.000 0.255 238 P C 0.749 178.040 177.300 -0.015 0.000 1.248 238 P CA 0.500 63.591 63.100 -0.015 0.000 0.807 238 P CB 0.005 31.697 31.700 -0.013 0.000 1.150 239 T N -4.587 109.957 114.554 -0.017 0.000 2.966 239 T HA 0.153 4.503 4.350 -0.000 0.000 0.254 239 T C 0.569 175.257 174.700 -0.020 0.000 0.961 239 T CA -0.284 61.807 62.100 -0.016 0.000 0.915 239 T CB -0.597 68.262 68.868 -0.015 0.000 1.186 239 T HN -0.152 nan 8.240 nan 0.000 0.505 240 L N 3.055 124.263 121.223 -0.025 0.000 2.640 240 L HA 0.214 4.554 4.340 -0.000 0.000 0.280 240 L C 0.166 177.032 176.870 -0.007 0.000 1.229 240 L CA 0.624 55.446 54.840 -0.029 0.000 0.919 240 L CB -0.124 41.924 42.059 -0.019 0.000 1.168 240 L HN 0.204 nan 8.230 nan 0.000 0.496 241 K N 5.227 125.616 120.400 -0.018 0.000 2.098 241 K HA 0.553 4.873 4.320 -0.000 0.000 0.261 241 K C -0.734 175.970 176.600 0.172 0.000 0.987 241 K CA -0.715 55.607 56.287 0.058 0.000 0.916 241 K CB 1.317 33.863 32.500 0.078 0.000 1.039 241 K HN 0.380 nan 8.250 nan 0.000 0.455 242 I N 2.063 122.769 120.570 0.226 0.000 2.433 242 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 242 I C -0.431 175.941 176.117 0.424 0.000 1.001 242 I CA -0.596 60.910 61.300 0.343 0.000 1.119 242 I CB 1.436 39.587 38.000 0.253 0.000 1.289 242 I HN 0.589 nan 8.210 nan 0.000 0.438 243 K N 6.402 127.039 120.400 0.395 0.000 2.507 243 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 243 K C -1.345 175.284 176.600 0.048 0.000 0.943 243 K CA -0.558 55.810 56.287 0.135 0.000 0.794 243 K CB 2.149 34.538 32.500 -0.186 0.000 1.188 243 K HN 0.520 nan 8.250 nan 0.000 0.428 244 I N 4.744 125.243 120.570 -0.118 0.000 2.301 244 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 244 I C 1.384 177.393 176.117 -0.181 0.000 1.046 244 I CA -0.131 61.090 61.300 -0.131 0.000 1.282 244 I CB 1.438 39.278 38.000 -0.267 0.000 1.409 244 I HN 0.840 nan 8.210 nan 0.000 0.484 245 T N 0.621 115.061 114.554 -0.190 0.000 3.010 245 T HA 0.010 4.360 4.350 -0.000 0.000 0.252 245 T C 0.815 175.364 174.700 -0.252 0.000 1.047 245 T CA 0.290 62.230 62.100 -0.267 0.000 1.140 245 T CB -0.020 68.660 68.868 -0.313 0.000 0.885 245 T HN 0.623 nan 8.240 nan 0.000 0.464 246 C N 2.581 121.665 119.300 -0.360 0.000 2.955 246 C HA 0.618 5.078 4.460 -0.000 0.000 0.229 246 C C -0.045 174.741 174.990 -0.339 0.000 1.842 246 C CA -1.552 57.200 59.018 -0.442 0.000 1.539 246 C CB -1.421 25.603 27.740 -1.193 0.000 2.869 246 C HN 0.581 nan 8.230 nan 0.000 0.503 247 L N 3.758 124.913 121.223 -0.114 0.000 2.559 247 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 247 L C -0.283 176.662 176.870 0.126 0.000 1.205 247 L CA 1.474 56.283 54.840 -0.052 0.000 0.907 247 L CB 0.013 42.076 42.059 0.006 0.000 1.153 247 L HN 0.669 nan 8.230 nan 0.000 0.490 248 D N 3.082 123.536 120.400 0.090 0.000 2.654 248 D HA 0.477 5.117 4.640 -0.000 0.000 0.231 248 D C -1.456 174.879 176.300 0.058 0.000 1.239 248 D CA -0.567 53.566 54.000 0.221 0.000 0.790 248 D CB 1.452 42.505 40.800 0.421 0.000 1.480 248 D HN 0.212 nan 8.370 nan 0.000 0.442 249 V N 1.008 120.955 119.914 0.055 0.000 2.380 249 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 249 V C 0.031 176.182 176.094 0.096 0.000 1.015 249 V CA -0.784 61.505 62.300 -0.019 0.000 0.834 249 V CB 1.107 32.787 31.823 -0.238 0.000 1.009 249 V HN 0.424 nan 8.190 nan 0.000 0.428 250 R N 3.568 124.109 120.500 0.068 0.000 2.389 250 R HA 0.402 4.741 4.340 -0.000 0.000 0.295 250 R C 1.036 177.441 176.300 0.175 0.000 1.075 250 R CA -0.333 55.825 56.100 0.096 0.000 1.005 250 R CB 0.890 31.173 30.300 -0.029 0.000 0.987 250 R HN 0.657 nan 8.270 nan 0.000 0.452 251 L N 1.482 122.862 121.223 0.262 0.000 2.240 251 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 251 L C 0.259 177.314 176.870 0.308 0.000 1.106 251 L CA 0.676 55.690 54.840 0.291 0.000 0.793 251 L CB -0.327 41.938 42.059 0.342 0.000 0.927 251 L HN 0.524 nan 8.230 nan 0.000 0.446 252 N N 1.819 120.699 118.700 0.301 0.000 2.426 252 N HA 0.123 4.862 4.740 -0.000 0.000 0.275 252 N C -0.680 174.917 175.510 0.146 0.000 1.019 252 N CA 0.002 53.177 53.050 0.208 0.000 0.941 252 N CB 1.065 39.632 38.487 0.132 0.000 1.123 252 N HN -0.015 nan 8.380 nan 0.000 0.486 253 N N 3.255 121.990 118.700 0.058 0.000 2.511 253 N HA 0.296 5.036 4.740 -0.000 0.000 0.249 253 N C -2.174 173.254 175.510 -0.138 0.000 0.971 253 N CA -1.961 51.088 53.050 -0.002 0.000 0.938 253 N CB 1.588 40.114 38.487 0.065 0.000 1.131 253 N HN 0.281 nan 8.380 nan 0.000 0.505 254 P HA 0.090 nan 4.420 nan 0.000 0.255 254 P C -0.237 176.793 177.300 -0.450 0.000 1.248 254 P CA 0.397 63.221 63.100 -0.460 0.000 0.807 254 P CB 0.035 31.398 31.700 -0.562 0.000 1.150 255 Y N 0.363 120.648 120.300 -0.024 0.000 2.467 255 Y HA 0.082 4.632 4.550 -0.000 0.000 0.250 255 Y C 1.744 177.604 175.900 -0.067 0.000 1.155 255 Y CA -0.315 57.755 58.100 -0.051 0.000 1.249 255 Y CB -0.637 37.775 38.460 -0.080 0.000 1.146 255 Y HN -0.012 nan 8.280 nan 0.000 0.524 256 D N -0.652 119.779 120.400 0.053 0.000 2.348 256 D HA 0.019 4.659 4.640 -0.000 0.000 0.216 256 D C 1.984 178.293 176.300 0.014 0.000 0.970 256 D CA 1.004 55.017 54.000 0.022 0.000 0.889 256 D CB -0.406 40.402 40.800 0.013 0.000 0.912 256 D HN 0.295 nan 8.370 nan 0.000 0.524 257 G N 0.246 109.053 108.800 0.011 0.000 2.153 257 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 257 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 257 G C -0.047 174.848 174.900 -0.007 0.000 0.994 257 G CA 0.210 45.313 45.100 0.005 0.000 0.698 257 G HN 0.647 nan 8.290 nan 0.000 0.521 258 N N -0.032 118.657 118.700 -0.017 0.000 2.491 258 N HA 0.494 5.234 4.740 -0.000 0.000 0.274 258 N C 1.014 176.498 175.510 -0.043 0.000 1.023 258 N CA 0.109 53.144 53.050 -0.026 0.000 0.902 258 N CB 1.481 39.955 38.487 -0.022 0.000 1.267 258 N HN 0.292 nan 8.380 nan 0.000 0.503 259 S N 1.027 116.699 115.700 -0.046 0.000 2.575 259 S HA 0.068 4.538 4.470 -0.000 0.000 0.215 259 S C 1.071 175.630 174.600 -0.069 0.000 0.966 259 S CA 0.028 58.193 58.200 -0.060 0.000 0.911 259 S CB 0.069 63.238 63.200 -0.052 0.000 0.780 259 S HN 0.319 nan 8.310 nan 0.000 0.514 260 S N 3.205 118.867 115.700 -0.064 0.000 2.489 260 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 260 S C 1.374 175.908 174.600 -0.109 0.000 0.995 260 S CA 0.790 58.947 58.200 -0.073 0.000 0.934 260 S CB -0.288 62.880 63.200 -0.053 0.000 0.771 260 S HN 0.904 nan 8.310 nan 0.000 0.522 261 N N 0.952 119.581 118.700 -0.119 0.000 2.251 261 N HA 0.082 4.821 4.740 -0.000 0.000 0.217 261 N C -1.250 174.107 175.510 -0.256 0.000 1.124 261 N CA -0.169 52.776 53.050 -0.174 0.000 0.843 261 N CB -0.094 38.329 38.487 -0.107 0.000 1.024 261 N HN 0.018 nan 8.380 nan 0.000 0.501 262 D N 0.676 120.949 120.400 -0.213 0.000 2.198 262 D HA 0.143 4.783 4.640 -0.000 0.000 0.245 262 D C -0.614 175.570 176.300 -0.193 0.000 1.079 262 D CA -0.227 53.670 54.000 -0.171 0.000 0.854 262 D CB 0.635 41.377 40.800 -0.097 0.000 1.148 262 D HN 0.117 nan 8.370 nan 0.000 0.456 263 Y N 0.752 121.096 120.300 0.074 0.000 2.452 263 Y HA 0.138 4.688 4.550 -0.000 0.000 0.348 263 Y C 1.832 177.798 175.900 0.111 0.000 0.985 263 Y CA -0.315 57.862 58.100 0.127 0.000 1.214 263 Y CB 0.726 39.342 38.460 0.259 0.000 1.136 263 Y HN 0.258 nan 8.280 nan 0.000 0.523 264 T N -1.482 113.170 114.554 0.164 0.000 3.105 264 T HA 0.141 4.491 4.350 -0.000 0.000 0.253 264 T C 0.214 174.955 174.700 0.069 0.000 1.047 264 T CA -0.299 61.841 62.100 0.067 0.000 0.944 264 T CB -0.113 68.761 68.868 0.009 0.000 1.016 264 T HN 0.433 nan 8.240 nan 0.000 0.544 265 N N 0.752 119.546 118.700 0.157 0.000 2.258 265 N HA 0.356 5.096 4.740 -0.000 0.000 0.299 265 N C 0.574 176.219 175.510 0.226 0.000 1.047 265 N CA -0.570 52.558 53.050 0.130 0.000 0.814 265 N CB 2.282 40.837 38.487 0.114 0.000 1.413 265 N HN -0.036 nan 8.380 nan 0.000 0.478 266 R N 2.195 122.775 120.500 0.134 0.000 2.159 266 R HA 0.051 4.391 4.340 -0.000 0.000 0.237 266 R C 0.841 177.351 176.300 0.350 0.000 1.131 266 R CA 1.629 57.841 56.100 0.187 0.000 0.982 266 R CB -0.012 30.314 30.300 0.044 0.000 0.868 266 R HN 0.552 nan 8.270 nan 0.000 0.453 267 N N 0.420 119.245 118.700 0.207 0.000 2.416 267 N HA -0.083 4.657 4.740 -0.000 0.000 0.177 267 N C 0.598 176.141 175.510 0.054 0.000 1.036 267 N CA 0.883 54.010 53.050 0.128 0.000 0.901 267 N CB -0.085 38.447 38.487 0.075 0.000 0.976 267 N HN 0.229 nan 8.380 nan 0.000 0.444 268 D N 0.493 120.941 120.400 0.081 0.000 2.126 268 D HA -0.119 4.521 4.640 -0.000 0.000 0.190 268 D C 0.641 176.696 176.300 -0.408 0.000 1.001 268 D CA 1.053 55.017 54.000 -0.060 0.000 0.841 268 D CB -0.110 40.757 40.800 0.111 0.000 0.949 268 D HN 0.250 nan 8.370 nan 0.000 0.446 269 c N 0.231 118.308 118.600 -0.871 0.000 2.660 269 c HA 0.657 5.227 4.570 -0.000 0.000 0.265 269 c C 1.762 175.288 174.090 -0.939 0.000 1.573 269 c CA -0.776 54.827 56.329 -1.211 0.000 1.751 269 c CB -0.549 40.749 42.510 -2.019 0.000 3.033 269 c HN 0.271 nan 8.230 nan 0.000 0.511 270 A N 0.290 122.894 122.820 -0.360 0.000 1.970 270 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 270 A C 1.757 179.280 177.584 -0.101 0.000 1.170 270 A CA 1.864 53.855 52.037 -0.077 0.000 0.645 270 A CB 0.036 19.077 19.000 0.069 0.000 0.816 270 A HN 0.395 nan 8.150 nan 0.000 0.447 271 V N -2.389 117.438 119.914 -0.145 0.000 3.054 271 V HA 0.279 4.399 4.120 -0.000 0.000 0.227 271 V C 0.726 176.737 176.094 -0.138 0.000 1.252 271 V CA 1.005 63.243 62.300 -0.104 0.000 1.279 271 V CB 0.515 32.300 31.823 -0.064 0.000 1.118 271 V HN 0.384 nan 8.190 nan 0.000 0.504 272 S N -0.462 115.140 115.700 -0.162 0.000 2.546 272 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 272 S C -1.246 173.238 174.600 -0.193 0.000 1.140 272 S CA -0.154 57.953 58.200 -0.157 0.000 0.920 272 S CB 1.409 64.553 63.200 -0.092 0.000 1.083 272 S HN 0.974 nan 8.310 nan 0.000 0.476 273 c N 2.376 120.851 118.600 -0.208 0.000 3.289 273 c HA 0.786 5.356 4.570 -0.000 0.000 0.354 273 c C 1.647 175.660 174.090 -0.129 0.000 1.201 273 c CA -0.051 56.161 56.329 -0.196 0.000 1.199 273 c CB 0.478 42.735 42.510 -0.421 0.000 1.511 273 c HN 1.343 nan 8.230 nan 0.000 0.506 274 A N 2.000 124.816 122.820 -0.006 0.000 1.927 274 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 274 A C 2.232 179.841 177.584 0.042 0.000 1.185 274 A CA 3.236 55.299 52.037 0.043 0.000 0.639 274 A CB -1.420 17.643 19.000 0.104 0.000 0.820 274 A HN 2.334 nan 8.150 nan 0.000 0.451 275 G N -0.487 108.345 108.800 0.052 0.000 2.442 275 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 275 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 275 G C 1.502 176.386 174.900 -0.028 0.000 1.141 275 G CA 1.034 46.163 45.100 0.048 0.000 0.763 275 G HN 0.474 nan 8.290 nan 0.000 0.554 276 L N 0.294 121.440 121.223 -0.128 0.000 2.141 276 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 276 L C 2.334 179.191 176.870 -0.023 0.000 1.094 276 L CA 0.932 55.718 54.840 -0.092 0.000 0.763 276 L CB -0.275 41.683 42.059 -0.169 0.000 0.908 276 L HN 0.117 nan 8.230 nan 0.000 0.437 277 D N -0.192 120.196 120.400 -0.019 0.000 2.137 277 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 277 D C 2.202 178.523 176.300 0.034 0.000 0.970 277 D CA 0.803 54.806 54.000 0.005 0.000 0.837 277 D CB -0.058 40.743 40.800 0.001 0.000 0.981 277 D HN 0.057 nan 8.370 nan 0.000 0.475 278 R N 1.458 121.985 120.500 0.045 0.000 2.120 278 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 278 R C 1.965 178.315 176.300 0.082 0.000 1.123 278 R CA 1.395 57.532 56.100 0.062 0.000 0.975 278 R CB -0.664 29.680 30.300 0.073 0.000 0.866 278 R HN 0.199 nan 8.270 nan 0.000 0.446 279 Q N 0.195 120.056 119.800 0.100 0.000 2.224 279 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 279 Q C 1.806 177.938 176.000 0.220 0.000 0.970 279 Q CA 1.722 57.626 55.803 0.168 0.000 0.865 279 Q CB -0.073 28.781 28.738 0.194 0.000 0.922 279 Q HN 0.405 nan 8.270 nan 0.000 0.445 280 K N -0.248 120.229 120.400 0.128 0.000 2.057 280 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 280 K C 1.903 178.570 176.600 0.111 0.000 1.050 280 K CA 1.136 57.485 56.287 0.104 0.000 0.935 280 K CB -0.196 32.330 32.500 0.043 0.000 0.715 280 K HN 0.219 nan 8.250 nan 0.000 0.439 281 A N 1.371 124.241 122.820 0.083 0.000 1.930 281 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 281 A C 2.098 179.724 177.584 0.070 0.000 1.175 281 A CA 1.421 53.497 52.037 0.065 0.000 0.627 281 A CB -0.469 18.559 19.000 0.046 0.000 0.815 281 A HN 0.315 nan 8.150 nan 0.000 0.443 282 R N -1.160 119.388 120.500 0.079 0.000 2.066 282 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 282 R C 1.749 178.062 176.300 0.022 0.000 1.131 282 R CA 1.823 57.942 56.100 0.032 0.000 0.955 282 R CB -1.072 29.233 30.300 0.009 0.000 0.851 282 R HN 0.540 nan 8.270 nan 0.000 0.432 283 Y N 0.697 121.008 120.300 0.018 0.000 2.181 283 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 283 Y C 2.354 178.254 175.900 0.000 0.000 1.146 283 Y CA 2.127 60.233 58.100 0.010 0.000 1.164 283 Y CB -0.187 38.277 38.460 0.006 0.000 0.982 283 Y HN 0.122 nan 8.280 nan 0.000 0.515 284 K N 0.764 121.262 120.400 0.164 0.000 2.002 284 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 284 K C 2.113 178.751 176.600 0.062 0.000 1.048 284 K CA 1.971 58.311 56.287 0.089 0.000 0.930 284 K CB -0.241 32.295 32.500 0.059 0.000 0.714 284 K HN 0.546 nan 8.250 nan 0.000 0.438 285 E N 0.571 120.798 120.200 0.045 0.000 2.153 285 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 285 E C 1.981 178.590 176.600 0.015 0.000 0.988 285 E CA 1.280 57.694 56.400 0.023 0.000 0.811 285 E CB -0.319 29.388 29.700 0.010 0.000 0.746 285 E HN 0.406 nan 8.360 nan 0.000 0.466 286 I N 1.214 121.790 120.570 0.009 0.000 2.163 286 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 286 I C 2.525 178.665 176.117 0.037 0.000 1.081 286 I CA 0.789 62.084 61.300 -0.009 0.000 1.353 286 I CB -0.225 37.739 38.000 -0.060 0.000 1.054 286 I HN 0.025 nan 8.210 nan 0.000 0.407 287 V N 0.558 120.511 119.914 0.066 0.000 2.332 287 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 287 V C 2.457 178.632 176.094 0.135 0.000 1.055 287 V CA 1.849 64.214 62.300 0.108 0.000 1.038 287 V CB -0.782 31.107 31.823 0.111 0.000 0.651 287 V HN 0.473 nan 8.190 nan 0.000 0.450 288 Q N -0.360 119.491 119.800 0.085 0.000 2.061 288 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 288 Q C 2.456 178.486 176.000 0.050 0.000 0.984 288 Q CA 1.873 57.715 55.803 0.064 0.000 0.846 288 Q CB -0.438 28.323 28.738 0.038 0.000 0.902 288 Q HN 0.684 nan 8.270 nan 0.000 0.421 289 A N 0.120 122.962 122.820 0.036 0.000 1.940 289 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 289 A C 1.883 179.473 177.584 0.010 0.000 1.176 289 A CA 1.508 53.547 52.037 0.004 0.000 0.631 289 A CB -0.864 18.125 19.000 -0.018 0.000 0.814 289 A HN 0.541 nan 8.150 nan 0.000 0.446 290 Y N 0.399 120.650 120.300 -0.081 0.000 2.145 290 Y HA -0.142 4.408 4.550 -0.000 0.000 0.286 290 Y C 2.001 177.842 175.900 -0.098 0.000 1.145 290 Y CA 1.825 59.861 58.100 -0.108 0.000 1.148 290 Y CB -0.299 38.099 38.460 -0.103 0.000 0.981 290 Y HN 0.211 nan 8.280 nan 0.000 0.507 291 L N -0.084 121.154 121.223 0.024 0.000 2.046 291 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 291 L C 2.278 179.088 176.870 -0.099 0.000 1.077 291 L CA 1.948 56.761 54.840 -0.045 0.000 0.747 291 L CB -0.521 41.587 42.059 0.082 0.000 0.896 291 L HN 0.306 nan 8.230 nan 0.000 0.432 292 E N -0.812 119.348 120.200 -0.066 0.000 2.158 292 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 292 E C 2.214 178.755 176.600 -0.098 0.000 0.982 292 E CA 0.781 57.142 56.400 -0.066 0.000 0.823 292 E CB 0.162 29.839 29.700 -0.038 0.000 0.766 292 E HN 0.241 nan 8.360 nan 0.000 0.468 293 V N 0.812 120.646 119.914 -0.133 0.000 2.725 293 V HA -0.033 4.087 4.120 -0.000 0.000 0.247 293 V C 0.740 176.721 176.094 -0.188 0.000 1.058 293 V CA 0.623 62.838 62.300 -0.140 0.000 1.080 293 V CB 0.601 32.345 31.823 -0.133 0.000 0.713 293 V HN -0.033 nan 8.190 nan 0.000 0.465 294 V N 2.531 122.257 119.914 -0.315 0.000 2.370 294 V HA 0.338 4.458 4.120 -0.000 0.000 0.279 294 V C -2.402 173.521 176.094 -0.284 0.000 1.029 294 V CA -1.952 60.135 62.300 -0.356 0.000 0.870 294 V CB 1.083 32.520 31.823 -0.643 0.000 0.984 294 V HN 0.298 nan 8.190 nan 0.000 0.451 295 P HA 0.242 nan 4.420 nan 0.000 0.271 295 P C -2.657 174.580 177.300 -0.105 0.000 1.218 295 P CA -1.356 61.676 63.100 -0.112 0.000 0.780 295 P CB -0.057 31.600 31.700 -0.072 0.000 0.901 296 P HA 0.084 nan 4.420 nan 0.000 0.268 296 P C 1.003 178.301 177.300 -0.003 0.000 1.205 296 P CA 1.193 64.285 63.100 -0.013 0.000 0.771 296 P CB 0.170 31.882 31.700 0.020 0.000 0.858 297 G N 2.638 111.453 108.800 0.024 0.000 2.217 297 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 297 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 297 G C 0.871 175.782 174.900 0.017 0.000 0.990 297 G CA -0.173 44.945 45.100 0.029 0.000 0.627 297 G HN 0.548 nan 8.290 nan 0.000 0.522 298 R N -0.197 120.292 120.500 -0.017 0.000 2.565 298 R HA 0.225 4.565 4.340 -0.000 0.000 0.347 298 R C 0.449 176.731 176.300 -0.030 0.000 1.010 298 R CA -0.435 55.653 56.100 -0.020 0.000 1.126 298 R CB 0.563 30.837 30.300 -0.042 0.000 1.331 298 R HN 0.208 nan 8.270 nan 0.000 0.552 299 R N 0.372 120.839 120.500 -0.054 0.000 2.248 299 R HA 0.152 4.492 4.340 -0.000 0.000 0.337 299 R C 1.108 177.462 176.300 0.090 0.000 1.106 299 R CA -0.153 55.889 56.100 -0.097 0.000 0.959 299 R CB 0.998 31.070 30.300 -0.381 0.000 1.075 299 R HN 0.147 nan 8.270 nan 0.000 0.480 300 G N 1.698 110.622 108.800 0.206 0.000 2.484 300 G HA2 0.181 4.141 3.960 -0.000 0.000 0.218 300 G HA3 0.181 4.141 3.960 -0.000 0.000 0.218 300 G C 0.614 175.601 174.900 0.145 0.000 1.130 300 G CA 0.650 45.903 45.100 0.255 0.000 0.784 300 G HN 0.847 nan 8.290 nan 0.000 0.543 301 G N -1.183 107.690 108.800 0.122 0.000 2.392 301 G HA2 0.117 4.077 3.960 -0.000 0.000 0.677 301 G HA3 0.117 4.077 3.960 -0.000 0.000 0.677 301 G C -1.212 173.635 174.900 -0.090 0.000 1.334 301 G CA -0.742 44.458 45.100 0.167 0.000 0.961 301 G HN 0.410 nan 8.290 nan 0.000 0.616 302 I N 0.666 121.233 120.570 -0.005 0.000 2.466 302 I HA 0.559 4.729 4.170 -0.000 0.000 0.289 302 I C -0.101 176.011 176.117 -0.008 0.000 1.026 302 I CA -0.686 60.536 61.300 -0.130 0.000 1.078 302 I CB 2.532 40.470 38.000 -0.104 0.000 1.249 302 I HN 0.489 nan 8.210 nan 0.000 0.429 303 T N 5.148 119.677 114.554 -0.042 0.000 2.848 303 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 303 T C -0.415 174.327 174.700 0.070 0.000 0.995 303 T CA -0.412 61.693 62.100 0.007 0.000 0.970 303 T CB 2.220 71.064 68.868 -0.040 0.000 0.976 303 T HN 0.129 nan 8.240 nan 0.000 0.441 304 V N 3.501 123.472 119.914 0.096 0.000 2.465 304 V HA 0.254 4.374 4.120 -0.000 0.000 0.279 304 V C 0.060 176.262 176.094 0.180 0.000 1.045 304 V CA -0.780 61.625 62.300 0.175 0.000 0.938 304 V CB 1.397 33.345 31.823 0.208 0.000 0.986 304 V HN 0.888 nan 8.190 nan 0.000 0.467 305 W N 6.231 127.541 121.300 0.017 0.000 1.303 305 W HA 0.471 5.131 4.660 -0.000 0.000 0.478 305 W C 0.581 177.136 176.519 0.061 0.000 0.604 305 W CA 0.573 57.930 57.345 0.019 0.000 2.319 305 W CB 0.126 29.651 29.460 0.109 0.000 1.443 305 W HN 0.849 nan 8.180 nan 0.000 0.249 306 G N 1.119 109.808 108.800 -0.184 0.000 2.375 306 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.663 306 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.663 306 G C -0.121 174.736 174.900 -0.072 0.000 1.391 306 G CA -0.793 44.198 45.100 -0.181 0.000 0.949 306 G HN 0.189 nan 8.290 nan 0.000 0.646 307 I N 1.073 121.591 120.570 -0.087 0.000 2.272 307 I HA 0.363 4.533 4.170 -0.000 0.000 0.235 307 I C 1.803 178.019 176.117 0.165 0.000 1.071 307 I CA 1.427 62.737 61.300 0.016 0.000 1.374 307 I CB -0.278 37.665 38.000 -0.095 0.000 1.121 307 I HN 0.819 nan 8.210 nan 0.000 0.420 308 A N 0.196 123.057 122.820 0.069 0.000 2.340 308 A HA 0.275 4.595 4.320 -0.000 0.000 0.331 308 A C 0.246 177.861 177.584 0.052 0.000 1.140 308 A CA -0.539 51.563 52.037 0.109 0.000 0.801 308 A CB 0.823 19.846 19.000 0.038 0.000 1.234 308 A HN 0.240 nan 8.150 nan 0.000 0.469 309 D N 1.694 122.159 120.400 0.107 0.000 2.192 309 D HA -0.170 4.470 4.640 -0.000 0.000 0.189 309 D C -0.670 175.498 176.300 -0.219 0.000 1.007 309 D CA 2.570 56.639 54.000 0.115 0.000 0.859 309 D CB -1.057 39.919 40.800 0.294 0.000 0.936 309 D HN 0.504 nan 8.370 nan 0.000 0.447 310 P HA -0.093 nan 4.420 nan 0.000 0.225 310 P C 0.430 177.392 177.300 -0.563 0.000 1.148 310 P CA 1.133 63.502 63.100 -1.218 0.000 0.779 310 P CB 0.119 31.362 31.700 -0.762 0.000 0.780 311 D N -0.434 119.806 120.400 -0.267 0.000 2.289 311 D HA -0.023 4.617 4.640 -0.000 0.000 0.207 311 D C 1.007 177.282 176.300 -0.040 0.000 0.966 311 D CA 0.565 54.480 54.000 -0.143 0.000 0.868 311 D CB -0.474 40.253 40.800 -0.122 0.000 0.943 311 D HN 0.112 nan 8.370 nan 0.000 0.514 312 S N 1.282 116.995 115.700 0.021 0.000 2.560 312 S HA -0.030 4.440 4.470 -0.000 0.000 0.284 312 S C 1.356 176.104 174.600 0.246 0.000 1.327 312 S CA -0.692 57.620 58.200 0.187 0.000 1.055 312 S CB 0.414 63.734 63.200 0.200 0.000 0.868 312 S HN 0.365 nan 8.310 nan 0.000 0.506 313 W N 5.385 126.751 121.300 0.111 0.000 2.525 313 W HA 0.030 4.690 4.660 -0.000 0.000 0.259 313 W C 0.323 176.903 176.519 0.101 0.000 1.253 313 W CA 0.434 57.841 57.345 0.103 0.000 1.262 313 W CB -0.880 28.659 29.460 0.132 0.000 1.122 313 W HN 0.560 nan 8.180 nan 0.000 0.607 314 L N 0.260 121.216 121.223 -0.445 0.000 2.700 314 L HA 0.063 4.403 4.340 -0.000 0.000 0.234 314 L C 2.003 178.806 176.870 -0.112 0.000 1.156 314 L CA -0.389 54.141 54.840 -0.516 0.000 0.946 314 L CB -0.816 40.778 42.059 -0.776 0.000 1.216 314 L HN -0.218 nan 8.230 nan 0.000 0.493 315 Y N 1.373 121.586 120.300 -0.145 0.000 2.256 315 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 315 Y C 0.671 176.445 175.900 -0.211 0.000 1.155 315 Y CA 0.778 58.781 58.100 -0.162 0.000 1.203 315 Y CB 0.120 38.514 38.460 -0.109 0.000 0.980 315 Y HN -0.004 nan 8.280 nan 0.000 0.530 316 T N 2.515 116.992 114.554 -0.128 0.000 2.928 316 T HA 0.343 4.693 4.350 -0.000 0.000 0.296 316 T C -1.600 173.046 174.700 -0.089 0.000 1.000 316 T CA -0.665 61.316 62.100 -0.199 0.000 0.989 316 T CB 1.269 70.047 68.868 -0.150 0.000 1.005 316 T HN 0.332 nan 8.240 nan 0.000 0.442 317 H N 1.969 120.897 119.070 -0.236 0.000 3.029 317 H HA 0.363 4.919 4.556 -0.000 0.000 0.358 317 H C -0.609 174.613 175.328 -0.177 0.000 1.129 317 H CA -0.875 55.044 56.048 -0.215 0.000 1.230 317 H CB 1.073 30.661 29.762 -0.290 0.000 1.827 317 H HN 0.410 nan 8.280 nan 0.000 0.530 318 Q N 1.727 121.451 119.800 -0.128 0.000 2.481 318 Q HA -0.276 4.064 4.340 -0.000 0.000 0.272 318 Q C -0.130 175.746 176.000 -0.206 0.000 1.157 318 Q CA 1.220 56.928 55.803 -0.159 0.000 0.935 318 Q CB -2.099 26.510 28.738 -0.216 0.000 1.338 318 Q HN 1.038 nan 8.270 nan 0.000 0.494 319 N N -1.636 116.954 118.700 -0.184 0.000 2.741 319 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 319 N C -0.580 174.798 175.510 -0.219 0.000 1.112 319 N CA 1.178 54.127 53.050 -0.168 0.000 0.750 319 N CB -0.542 37.875 38.487 -0.116 0.000 1.119 319 N HN 0.403 nan 8.380 nan 0.000 0.561 320 L N -0.055 120.965 121.223 -0.337 0.000 2.333 320 L HA 0.680 5.020 4.340 -0.000 0.000 0.269 320 L C -2.116 174.490 176.870 -0.439 0.000 1.010 320 L CA -1.908 52.717 54.840 -0.358 0.000 0.818 320 L CB 1.889 43.695 42.059 -0.421 0.000 1.306 320 L HN -0.201 nan 8.230 nan 0.000 0.430 321 P HA 0.279 nan 4.420 nan 0.000 0.281 321 P C -1.570 175.199 177.300 -0.885 0.000 1.249 321 P CA -0.303 62.366 63.100 -0.719 0.000 0.810 321 P CB 2.047 33.310 31.700 -0.730 0.000 1.008 322 D N 0.735 120.501 120.400 -1.056 0.000 2.583 322 D HA 0.310 4.950 4.640 -0.000 0.000 0.248 322 D C -1.086 174.797 176.300 -0.694 0.000 1.209 322 D CA -0.143 53.438 54.000 -0.698 0.000 0.848 322 D CB 1.715 42.497 40.800 -0.030 0.000 1.431 322 D HN 0.392 nan 8.370 nan 0.000 0.436 323 W N 2.401 123.741 121.300 0.066 0.000 1.890 323 W HA 0.232 4.892 4.660 -0.000 0.000 0.293 323 W C -2.157 174.447 176.519 0.142 0.000 0.895 323 W CA -1.274 56.144 57.345 0.121 0.000 1.968 323 W CB 1.214 30.704 29.460 0.050 0.000 2.198 323 W HN 0.207 nan 8.180 nan 0.000 0.401 324 P HA -0.065 nan 4.420 nan 0.000 0.233 324 P C 0.605 178.117 177.300 0.352 0.000 1.167 324 P CA 1.297 64.566 63.100 0.283 0.000 0.770 324 P CB 0.744 32.561 31.700 0.195 0.000 0.837 325 L N -2.028 119.379 121.223 0.306 0.000 2.491 325 L HA 0.342 4.681 4.340 -0.000 0.000 0.264 325 L C 1.829 178.764 176.870 0.108 0.000 1.053 325 L CA -1.065 53.932 54.840 0.263 0.000 0.858 325 L CB 0.282 42.485 42.059 0.240 0.000 1.519 325 L HN -0.318 nan 8.230 nan 0.000 0.508 326 L N -0.682 120.540 121.223 -0.002 0.000 2.270 326 L HA 0.100 4.440 4.340 -0.000 0.000 0.210 326 L C -0.202 176.422 176.870 -0.409 0.000 1.104 326 L CA 0.872 55.549 54.840 -0.272 0.000 0.804 326 L CB -0.036 41.827 42.059 -0.326 0.000 0.937 326 L HN 0.242 nan 8.230 nan 0.000 0.450 327 F N 0.735 120.728 119.950 0.072 0.000 2.469 327 F HA 0.256 4.783 4.527 -0.000 0.000 0.332 327 F C 0.700 176.534 175.800 0.056 0.000 1.103 327 F CA -1.549 56.473 58.000 0.037 0.000 0.979 327 F CB 0.789 39.804 39.000 0.024 0.000 1.137 327 F HN -0.023 nan 8.300 nan 0.000 0.463 328 N N 0.651 119.471 118.700 0.200 0.000 2.332 328 N HA 0.013 4.753 4.740 -0.000 0.000 0.282 328 N C 0.356 175.960 175.510 0.156 0.000 1.288 328 N CA -0.122 53.034 53.050 0.177 0.000 0.949 328 N CB 0.044 38.608 38.487 0.129 0.000 1.108 328 N HN 0.540 nan 8.380 nan 0.000 0.542 329 D N -1.819 118.673 120.400 0.155 0.000 2.263 329 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 329 D C 0.233 176.569 176.300 0.060 0.000 0.971 329 D CA 1.254 55.316 54.000 0.103 0.000 0.867 329 D CB -0.330 40.561 40.800 0.150 0.000 0.929 329 D HN 0.609 nan 8.370 nan 0.000 0.492 330 N N -0.242 118.498 118.700 0.066 0.000 2.235 330 N HA 0.143 4.883 4.740 -0.000 0.000 0.209 330 N C -0.471 175.059 175.510 0.033 0.000 1.122 330 N CA -0.109 52.964 53.050 0.039 0.000 0.845 330 N CB 0.770 39.279 38.487 0.037 0.000 1.004 330 N HN -0.132 nan 8.380 nan 0.000 0.499 331 L N 0.131 121.387 121.223 0.056 0.000 4.089 331 L HA -0.248 4.092 4.340 -0.000 0.000 0.408 331 L C -0.483 176.453 176.870 0.111 0.000 1.184 331 L CA 1.137 56.002 54.840 0.042 0.000 0.947 331 L CB -2.670 39.349 42.059 -0.066 0.000 2.066 331 L HN 0.419 nan 8.230 nan 0.000 0.851 332 Q N 1.153 121.051 119.800 0.162 0.000 2.235 332 Q HA 0.500 4.840 4.340 -0.000 0.000 0.256 332 Q C -1.901 174.207 176.000 0.181 0.000 0.951 332 Q CA -1.802 54.088 55.803 0.145 0.000 0.890 332 Q CB 1.427 30.196 28.738 0.051 0.000 1.279 332 Q HN 0.091 nan 8.270 nan 0.000 0.444 333 P HA -0.000 nan 4.420 nan 0.000 0.271 333 P C -1.045 176.123 177.300 -0.221 0.000 1.216 333 P CA 0.196 63.077 63.100 -0.364 0.000 0.771 333 P CB 0.974 32.291 31.700 -0.638 0.000 0.864 334 K N 3.804 124.063 120.400 -0.235 0.000 2.177 334 K HA 0.339 4.659 4.320 -0.000 0.000 0.238 334 K C -1.647 174.902 176.600 -0.085 0.000 1.015 334 K CA -1.900 54.318 56.287 -0.116 0.000 0.922 334 K CB -0.078 32.373 32.500 -0.082 0.000 1.127 334 K HN 0.114 nan 8.250 nan 0.000 0.469 335 P HA -0.202 nan 4.420 nan 0.000 0.219 335 P C 0.687 177.965 177.300 -0.037 0.000 1.146 335 P CA 1.245 64.328 63.100 -0.029 0.000 0.808 335 P CB 0.083 31.770 31.700 -0.022 0.000 0.779 336 A N -1.452 121.323 122.820 -0.076 0.000 1.978 336 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 336 A C 2.203 179.612 177.584 -0.292 0.000 1.170 336 A CA 1.454 53.379 52.037 -0.186 0.000 0.636 336 A CB -1.828 16.972 19.000 -0.332 0.000 0.810 336 A HN 0.208 nan 8.150 nan 0.000 0.448 337 Y N 0.152 120.235 120.300 -0.363 0.000 2.200 337 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 337 Y C 2.537 178.309 175.900 -0.213 0.000 1.137 337 Y CA 2.127 60.012 58.100 -0.358 0.000 1.163 337 Y CB -0.062 38.136 38.460 -0.436 0.000 0.988 337 Y HN 0.287 nan 8.280 nan 0.000 0.518 338 Q N -0.123 119.678 119.800 0.002 0.000 2.119 338 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 338 Q C 2.530 178.484 176.000 -0.076 0.000 0.972 338 Q CA 1.317 57.106 55.803 -0.023 0.000 0.847 338 Q CB -1.119 27.632 28.738 0.022 0.000 0.903 338 Q HN 0.648 nan 8.270 nan 0.000 0.433 339 G N 0.279 109.042 108.800 -0.062 0.000 2.440 339 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 339 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 339 G C 1.622 176.493 174.900 -0.049 0.000 1.154 339 G CA 1.012 46.099 45.100 -0.021 0.000 0.767 339 G HN 0.277 nan 8.290 nan 0.000 0.552 340 V N 0.445 120.276 119.914 -0.137 0.000 2.307 340 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 340 V C 3.025 179.009 176.094 -0.184 0.000 1.045 340 V CA 1.435 63.642 62.300 -0.154 0.000 1.024 340 V CB -0.384 31.279 31.823 -0.266 0.000 0.651 340 V HN 0.248 nan 8.190 nan 0.000 0.449 341 V N 0.098 119.842 119.914 -0.284 0.000 2.287 341 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 341 V C 2.430 178.459 176.094 -0.109 0.000 1.053 341 V CA 2.318 64.480 62.300 -0.230 0.000 1.027 341 V CB -0.731 30.956 31.823 -0.227 0.000 0.646 341 V HN 0.626 nan 8.190 nan 0.000 0.447 342 E N 0.237 120.392 120.200 -0.075 0.000 2.077 342 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 342 E C 2.333 178.924 176.600 -0.016 0.000 0.989 342 E CA 1.337 57.716 56.400 -0.034 0.000 0.800 342 E CB -0.377 29.312 29.700 -0.019 0.000 0.746 342 E HN 0.608 nan 8.360 nan 0.000 0.452 343 A N 1.159 123.974 122.820 -0.008 0.000 1.877 343 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 343 A C 2.116 179.719 177.584 0.031 0.000 1.186 343 A CA 1.086 53.136 52.037 0.023 0.000 0.620 343 A CB -0.511 18.516 19.000 0.044 0.000 0.822 343 A HN 0.127 nan 8.150 nan 0.000 0.443 344 L N 0.080 121.309 121.223 0.011 0.000 2.191 344 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 344 L C 2.335 179.206 176.870 0.001 0.000 1.103 344 L CA 1.797 56.647 54.840 0.016 0.000 0.769 344 L CB -0.691 41.341 42.059 -0.045 0.000 0.908 344 L HN 0.410 nan 8.230 nan 0.000 0.438 345 S N -1.869 113.822 115.700 -0.015 0.000 2.661 345 S HA 0.640 5.110 4.470 -0.000 0.000 0.162 345 S C 0.683 175.284 174.600 0.001 0.000 0.788 345 S CA 0.094 58.286 58.200 -0.013 0.000 1.003 345 S CB -0.089 63.096 63.200 -0.024 0.000 0.713 345 S HN 0.379 nan 8.310 nan 0.000 0.519 346 G N 0.000 108.799 108.800 -0.002 0.000 5.446 346 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 346 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 346 G CA 0.000 45.102 45.100 0.003 0.000 0.502 346 G HN 0.000 nan 8.290 nan 0.000 0.925