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 2trc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSELDQLRQE AEQLKNQIRD ARKACADATL SQITNNIDPV GRIQMRTRRT DATA SEQUENCE LRGHLAKIYA MHWGTDSRLL LSASQDGKLI IWDSYTTNKV HAIPLRSSWV DATA SEQUENCE MTCAYAPSGN YVACGGLDNI CSIYNLKTRE GNVRVSRELA GHTGYLSCCR DATA SEQUENCE FLDDNQIVTS SGDTTCALWD IETGQQTTTF TGHTGDVMSL SLAPDTRLFV DATA SEQUENCE SGACDASAKL WDVREGMCRQ TFTGHESDIN AICFFPNGNA FATGSDDATC DATA SEQUENCE RLFDLRADQE LMTYSHDNII CGITSVSFSK SGRLLLAGYD DFNCNVWDAL DATA SEQUENCE KADRAGVLAG HDNRVSCLGV TDDGMAVATG SWDSFLKIWN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 0.914 116.613 115.700 -0.002 0.000 2.713 2 S HA 0.679 5.149 4.470 -0.000 0.000 0.277 2 S C -1.279 173.319 174.600 -0.002 0.000 1.168 2 S CA -0.467 57.731 58.200 -0.002 0.000 0.994 2 S CB 1.353 64.552 63.200 -0.003 0.000 1.054 2 S HN 0.638 nan 8.310 nan 0.000 0.555 3 E N 0.169 120.368 120.200 -0.002 0.000 2.381 3 E HA 0.286 4.636 4.350 -0.000 0.000 0.286 3 E C -0.885 175.713 176.600 -0.002 0.000 0.960 3 E CA -0.212 56.187 56.400 -0.002 0.000 0.793 3 E CB 0.790 30.488 29.700 -0.002 0.000 1.225 3 E HN 0.533 nan 8.360 nan 0.000 0.420 4 L N 2.762 123.984 121.223 -0.002 0.000 2.781 4 L HA 0.230 4.570 4.340 -0.000 0.000 0.245 4 L C 1.446 178.315 176.870 -0.002 0.000 1.118 4 L CA -0.345 54.494 54.840 -0.002 0.000 0.918 4 L CB 0.208 42.266 42.059 -0.001 0.000 1.246 4 L HN 0.542 nan 8.230 nan 0.000 0.526 5 D N 1.077 121.476 120.400 -0.002 0.000 2.133 5 D HA -0.252 4.388 4.640 -0.000 0.000 0.195 5 D C 1.960 178.258 176.300 -0.003 0.000 0.997 5 D CA 1.534 55.533 54.000 -0.002 0.000 0.840 5 D CB 0.235 41.034 40.800 -0.001 0.000 0.947 5 D HN 0.402 nan 8.370 nan 0.000 0.452 6 Q N 0.487 120.285 119.800 -0.003 0.000 2.079 6 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 6 Q C 2.297 178.294 176.000 -0.005 0.000 0.974 6 Q CA 0.691 56.492 55.803 -0.004 0.000 0.840 6 Q CB -0.199 28.536 28.738 -0.005 0.000 0.898 6 Q HN 0.193 nan 8.270 nan 0.000 0.430 7 L N 1.370 122.590 121.223 -0.005 0.000 2.353 7 L HA -0.116 4.224 4.340 -0.000 0.000 0.220 7 L C 2.261 179.128 176.870 -0.006 0.000 1.133 7 L CA 1.581 56.417 54.840 -0.006 0.000 0.798 7 L CB -0.505 41.551 42.059 -0.005 0.000 0.922 7 L HN 0.155 nan 8.230 nan 0.000 0.445 8 R N -1.790 118.707 120.500 -0.004 0.000 2.240 8 R HA -0.023 4.317 4.340 -0.000 0.000 0.203 8 R C 1.694 177.991 176.300 -0.005 0.000 1.011 8 R CA 0.454 56.552 56.100 -0.003 0.000 1.007 8 R CB 0.177 30.476 30.300 -0.001 0.000 0.911 8 R HN 0.420 nan 8.270 nan 0.000 0.468 9 Q N -0.052 119.745 119.800 -0.006 0.000 2.297 9 Q HA -0.071 4.268 4.340 -0.000 0.000 0.203 9 Q C 1.389 177.384 176.000 -0.009 0.000 0.931 9 Q CA 0.819 56.618 55.803 -0.007 0.000 0.885 9 Q CB 0.296 29.030 28.738 -0.006 0.000 0.991 9 Q HN 0.447 nan 8.270 nan 0.000 0.498 10 E N 0.747 120.941 120.200 -0.010 0.000 2.150 10 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 10 E C 1.772 178.363 176.600 -0.016 0.000 0.985 10 E CA 0.817 57.210 56.400 -0.013 0.000 0.814 10 E CB 0.165 29.857 29.700 -0.013 0.000 0.752 10 E HN 0.271 nan 8.360 nan 0.000 0.466 11 A N 1.333 124.144 122.820 -0.015 0.000 1.877 11 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 11 A C 1.988 179.561 177.584 -0.018 0.000 1.186 11 A CA 1.449 53.476 52.037 -0.018 0.000 0.620 11 A CB -0.385 18.606 19.000 -0.014 0.000 0.822 11 A HN 0.179 nan 8.150 nan 0.000 0.443 12 E N -0.534 119.658 120.200 -0.013 0.000 2.106 12 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 12 E C 2.082 178.674 176.600 -0.014 0.000 0.984 12 E CA 1.300 57.693 56.400 -0.012 0.000 0.806 12 E CB -0.378 29.317 29.700 -0.007 0.000 0.750 12 E HN 0.837 nan 8.360 nan 0.000 0.458 13 Q N 0.245 120.037 119.800 -0.015 0.000 2.123 13 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 13 Q C 2.347 178.335 176.000 -0.020 0.000 0.966 13 Q CA 0.573 56.367 55.803 -0.015 0.000 0.845 13 Q CB 0.066 28.796 28.738 -0.014 0.000 0.907 13 Q HN 0.218 nan 8.270 nan 0.000 0.439 14 L N 0.373 121.583 121.223 -0.023 0.000 2.017 14 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 14 L C 2.407 179.256 176.870 -0.034 0.000 1.073 14 L CA 1.445 56.267 54.840 -0.030 0.000 0.745 14 L CB -0.319 41.720 42.059 -0.033 0.000 0.894 14 L HN 0.170 nan 8.230 nan 0.000 0.432 15 K N -0.073 120.307 120.400 -0.032 0.000 2.063 15 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 15 K C 1.838 178.421 176.600 -0.029 0.000 1.048 15 K CA 1.959 58.225 56.287 -0.034 0.000 0.928 15 K CB -0.276 32.208 32.500 -0.025 0.000 0.713 15 K HN 0.262 nan 8.250 nan 0.000 0.442 16 N N 0.621 119.308 118.700 -0.022 0.000 2.166 16 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 16 N C 1.769 177.266 175.510 -0.022 0.000 1.019 16 N CA 1.082 54.121 53.050 -0.019 0.000 0.856 16 N CB 0.200 38.678 38.487 -0.015 0.000 0.993 16 N HN 0.222 nan 8.380 nan 0.000 0.426 17 Q N -0.175 119.610 119.800 -0.025 0.000 2.083 17 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 17 Q C 1.962 177.942 176.000 -0.032 0.000 0.969 17 Q CA 1.065 56.852 55.803 -0.027 0.000 0.838 17 Q CB 0.061 28.783 28.738 -0.028 0.000 0.900 17 Q HN 0.514 nan 8.270 nan 0.000 0.436 18 I N 0.329 120.875 120.570 -0.040 0.000 2.394 18 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 18 I C 2.235 178.328 176.117 -0.040 0.000 1.136 18 I CA 0.924 62.194 61.300 -0.050 0.000 1.425 18 I CB -0.209 37.749 38.000 -0.071 0.000 1.079 18 I HN 0.112 nan 8.210 nan 0.000 0.425 19 R N 0.808 121.290 120.500 -0.031 0.000 2.091 19 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 19 R C 1.874 178.162 176.300 -0.020 0.000 1.136 19 R CA 1.729 57.816 56.100 -0.022 0.000 0.959 19 R CB -0.421 29.869 30.300 -0.016 0.000 0.856 19 R HN 0.358 nan 8.270 nan 0.000 0.437 20 D N 0.563 120.950 120.400 -0.021 0.000 2.097 20 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 20 D C 1.887 178.175 176.300 -0.020 0.000 0.984 20 D CA 1.511 55.499 54.000 -0.019 0.000 0.826 20 D CB -0.389 40.400 40.800 -0.018 0.000 0.973 20 D HN 0.224 nan 8.370 nan 0.000 0.460 21 A N 1.091 123.897 122.820 -0.024 0.000 1.948 21 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 21 A C 2.183 179.754 177.584 -0.022 0.000 1.177 21 A CA 1.527 53.550 52.037 -0.024 0.000 0.636 21 A CB -0.451 18.530 19.000 -0.031 0.000 0.815 21 A HN 0.146 nan 8.150 nan 0.000 0.449 22 R N -0.903 119.584 120.500 -0.022 0.000 2.062 22 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 22 R C 2.227 178.518 176.300 -0.015 0.000 1.128 22 R CA 1.179 57.270 56.100 -0.015 0.000 0.960 22 R CB -0.275 30.019 30.300 -0.011 0.000 0.855 22 R HN 0.273 nan 8.270 nan 0.000 0.432 23 K N 0.992 121.382 120.400 -0.017 0.000 2.360 23 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 23 K C 1.578 178.167 176.600 -0.018 0.000 1.046 23 K CA 1.199 57.475 56.287 -0.018 0.000 0.940 23 K CB 0.017 32.506 32.500 -0.018 0.000 0.748 23 K HN 0.182 nan 8.250 nan 0.000 0.465 24 A N -0.397 122.413 122.820 -0.016 0.000 2.119 24 A HA -0.071 4.248 4.320 -0.000 0.000 0.216 24 A C 2.010 179.585 177.584 -0.015 0.000 1.152 24 A CA 0.930 52.958 52.037 -0.015 0.000 0.708 24 A CB -0.208 18.784 19.000 -0.014 0.000 0.805 24 A HN 0.437 nan 8.150 nan 0.000 0.460 25 C N -1.119 118.172 119.300 -0.015 0.000 3.070 25 C HA 0.525 4.985 4.460 -0.000 0.000 0.280 25 C C 1.617 176.596 174.990 -0.018 0.000 1.264 25 C CA -0.378 58.632 59.018 -0.014 0.000 1.690 25 C CB -0.899 26.836 27.740 -0.009 0.000 2.049 25 C HN 0.623 nan 8.230 nan 0.000 0.636 26 A N 2.303 125.109 122.820 -0.022 0.000 3.048 26 A HA 0.162 4.482 4.320 -0.000 0.000 0.264 26 A C 1.503 179.069 177.584 -0.031 0.000 1.796 26 A CA 0.282 52.301 52.037 -0.030 0.000 1.445 26 A CB -0.434 18.546 19.000 -0.034 0.000 1.074 26 A HN 0.714 nan 8.150 nan 0.000 0.621 27 D N 0.971 121.354 120.400 -0.028 0.000 2.162 27 D HA 0.182 4.822 4.640 -0.000 0.000 0.203 27 D C 0.678 176.959 176.300 -0.031 0.000 0.967 27 D CA 1.269 55.254 54.000 -0.026 0.000 0.840 27 D CB 0.165 40.953 40.800 -0.021 0.000 0.972 27 D HN 0.503 nan 8.370 nan 0.000 0.482 28 A N -0.396 122.402 122.820 -0.038 0.000 2.610 28 A HA 0.523 4.843 4.320 -0.000 0.000 0.291 28 A C -0.690 176.859 177.584 -0.058 0.000 1.086 28 A CA -0.633 51.377 52.037 -0.044 0.000 0.677 28 A CB 1.616 20.595 19.000 -0.036 0.000 1.278 28 A HN 0.001 nan 8.150 nan 0.000 0.414 29 T N 0.833 115.346 114.554 -0.069 0.000 2.902 29 T HA 0.349 4.699 4.350 -0.000 0.000 0.280 29 T C 1.598 176.246 174.700 -0.086 0.000 0.992 29 T CA -0.035 62.008 62.100 -0.094 0.000 1.015 29 T CB 0.841 69.641 68.868 -0.113 0.000 1.044 29 T HN 0.855 nan 8.240 nan 0.000 0.520 30 L N 2.384 123.543 121.223 -0.107 0.000 2.013 30 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 30 L C 2.600 179.434 176.870 -0.059 0.000 1.073 30 L CA 2.016 56.806 54.840 -0.084 0.000 0.753 30 L CB -1.191 40.807 42.059 -0.101 0.000 0.890 30 L HN 0.674 nan 8.230 nan 0.000 0.432 31 S N -1.383 114.273 115.700 -0.072 0.000 2.402 31 S HA -0.289 4.181 4.470 -0.000 0.000 0.233 31 S C 1.910 176.494 174.600 -0.027 0.000 1.030 31 S CA 1.506 59.680 58.200 -0.043 0.000 1.003 31 S CB -0.201 62.965 63.200 -0.058 0.000 0.813 31 S HN 0.612 nan 8.310 nan 0.000 0.477 32 Q N 0.827 120.605 119.800 -0.036 0.000 2.030 32 Q HA 0.007 4.346 4.340 -0.000 0.000 0.204 32 Q C 2.048 178.038 176.000 -0.016 0.000 0.986 32 Q CA 1.423 57.210 55.803 -0.026 0.000 0.843 32 Q CB -0.408 28.311 28.738 -0.032 0.000 0.904 32 Q HN 0.450 nan 8.270 nan 0.000 0.420 33 I N 0.257 120.816 120.570 -0.019 0.000 2.493 33 I HA -0.145 4.025 4.170 -0.000 0.000 0.254 33 I C 1.551 177.668 176.117 -0.001 0.000 1.160 33 I CA 1.576 62.870 61.300 -0.011 0.000 1.445 33 I CB -1.354 36.636 38.000 -0.016 0.000 1.086 33 I HN 0.315 nan 8.210 nan 0.000 0.433 34 T N -3.090 111.465 114.554 0.002 0.000 3.163 34 T HA 0.075 4.425 4.350 -0.000 0.000 0.252 34 T C 1.389 176.101 174.700 0.020 0.000 1.056 34 T CA -0.057 62.053 62.100 0.016 0.000 0.947 34 T CB -0.374 68.511 68.868 0.028 0.000 1.016 34 T HN 0.044 nan 8.240 nan 0.000 0.554 35 N N 3.402 122.108 118.700 0.011 0.000 2.205 35 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 35 N C 1.702 177.222 175.510 0.016 0.000 1.015 35 N CA 1.594 54.652 53.050 0.013 0.000 0.862 35 N CB -0.241 38.250 38.487 0.006 0.000 0.986 35 N HN 0.714 nan 8.380 nan 0.000 0.429 36 N N -0.152 118.557 118.700 0.015 0.000 2.392 36 N HA -0.049 4.691 4.740 -0.000 0.000 0.177 36 N C 0.159 175.681 175.510 0.020 0.000 1.066 36 N CA 0.026 53.086 53.050 0.016 0.000 0.895 36 N CB -0.044 38.451 38.487 0.012 0.000 0.988 36 N HN 0.141 nan 8.380 nan 0.000 0.457 37 I N 2.417 123.002 120.570 0.025 0.000 2.710 37 I HA -0.027 4.143 4.170 -0.000 0.000 0.286 37 I C 0.348 176.485 176.117 0.033 0.000 1.181 37 I CA 0.185 61.503 61.300 0.031 0.000 1.430 37 I CB 0.158 38.181 38.000 0.038 0.000 1.367 37 I HN 0.026 nan 8.210 nan 0.000 0.577 38 D N 8.129 128.548 120.400 0.031 0.000 2.414 38 D HA 0.136 4.776 4.640 -0.000 0.000 0.242 38 D C -1.875 174.447 176.300 0.037 0.000 1.129 38 D CA -0.582 53.436 54.000 0.030 0.000 0.885 38 D CB 0.955 41.770 40.800 0.025 0.000 1.198 38 D HN 0.340 nan 8.370 nan 0.000 0.437 39 P HA 0.005 nan 4.420 nan 0.000 0.274 39 P C 0.031 177.353 177.300 0.036 0.000 1.237 39 P CA -0.448 62.677 63.100 0.043 0.000 0.793 39 P CB 0.837 32.559 31.700 0.036 0.000 0.977 40 V N -0.786 119.152 119.914 0.041 0.000 3.133 40 V HA 0.568 4.688 4.120 -0.000 0.000 0.305 40 V C 0.897 177.001 176.094 0.016 0.000 1.084 40 V CA -0.275 62.044 62.300 0.032 0.000 1.089 40 V CB -0.512 31.334 31.823 0.037 0.000 1.073 40 V HN 0.714 nan 8.190 nan 0.000 0.477 41 G N 0.617 109.423 108.800 0.011 0.000 2.636 41 G HA2 0.309 4.269 3.960 -0.000 0.000 0.246 41 G HA3 0.309 4.269 3.960 -0.000 0.000 0.246 41 G C 0.056 174.950 174.900 -0.010 0.000 1.216 41 G CA -0.700 44.400 45.100 0.001 0.000 0.854 41 G HN 1.095 nan 8.290 nan 0.000 0.572 42 R N 0.517 121.005 120.500 -0.021 0.000 2.480 42 R HA -0.001 4.338 4.340 -0.000 0.000 0.303 42 R C -0.009 176.270 176.300 -0.036 0.000 0.985 42 R CA -0.326 55.751 56.100 -0.039 0.000 1.051 42 R CB 0.055 30.328 30.300 -0.044 0.000 0.935 42 R HN 0.164 nan 8.270 nan 0.000 0.410 43 I N 5.435 125.976 120.570 -0.048 0.000 2.337 43 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 43 I C -0.028 176.060 176.117 -0.049 0.000 1.046 43 I CA 0.290 61.567 61.300 -0.039 0.000 1.324 43 I CB 1.095 39.071 38.000 -0.041 0.000 1.409 43 I HN 0.656 nan 8.210 nan 0.000 0.494 44 Q N 7.035 126.822 119.800 -0.023 0.000 2.490 44 Q HA 0.485 4.825 4.340 -0.000 0.000 0.255 44 Q C -0.745 175.275 176.000 0.034 0.000 0.997 44 Q CA -0.334 55.462 55.803 -0.012 0.000 0.709 44 Q CB 2.112 30.845 28.738 -0.009 0.000 1.255 44 Q HN 0.560 nan 8.270 nan 0.000 0.486 45 M N 1.471 121.105 119.600 0.057 0.000 2.274 45 M HA 0.427 4.907 4.480 -0.000 0.000 0.344 45 M C -0.036 176.453 176.300 0.315 0.000 1.161 45 M CA -0.163 55.234 55.300 0.161 0.000 1.126 45 M CB 1.180 33.888 32.600 0.179 0.000 1.522 45 M HN 0.338 nan 8.290 nan 0.000 0.461 46 R N 0.313 120.980 120.500 0.278 0.000 2.664 46 R HA 0.420 4.760 4.340 -0.000 0.000 0.286 46 R C -0.999 175.338 176.300 0.062 0.000 0.967 46 R CA -0.480 55.746 56.100 0.211 0.000 0.933 46 R CB 1.559 31.901 30.300 0.070 0.000 1.146 46 R HN 0.657 nan 8.270 nan 0.000 0.468 47 T N 4.190 118.589 114.554 -0.259 0.000 2.834 47 T HA 0.148 4.498 4.350 -0.000 0.000 0.298 47 T C 0.730 175.221 174.700 -0.348 0.000 0.966 47 T CA -0.273 61.415 62.100 -0.687 0.000 1.141 47 T CB 0.714 69.055 68.868 -0.879 0.000 0.905 47 T HN 0.450 nan 8.240 nan 0.000 0.535 48 R N 2.016 122.334 120.500 -0.303 0.000 2.287 48 R HA 0.261 4.601 4.340 -0.000 0.000 0.197 48 R C 0.410 176.599 176.300 -0.184 0.000 0.900 48 R CA 0.246 56.235 56.100 -0.185 0.000 1.052 48 R CB 0.411 30.639 30.300 -0.121 0.000 1.117 48 R HN 0.376 nan 8.270 nan 0.000 0.568 49 R N 0.291 120.654 120.500 -0.228 0.000 2.725 49 R HA 0.479 4.819 4.340 -0.000 0.000 0.277 49 R C -0.929 175.207 176.300 -0.273 0.000 0.987 49 R CA -0.418 55.563 56.100 -0.198 0.000 0.901 49 R CB 2.171 32.397 30.300 -0.124 0.000 1.207 49 R HN -0.173 nan 8.270 nan 0.000 0.463 50 T N 2.771 117.173 114.554 -0.252 0.000 2.881 50 T HA 0.455 4.805 4.350 -0.000 0.000 0.291 50 T C -0.154 174.387 174.700 -0.265 0.000 0.990 50 T CA -0.613 61.317 62.100 -0.284 0.000 0.976 50 T CB 1.092 69.769 68.868 -0.319 0.000 0.970 50 T HN 0.224 nan 8.240 nan 0.000 0.438 51 L N 4.332 125.344 121.223 -0.352 0.000 2.255 51 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 51 L C 0.399 177.137 176.870 -0.221 0.000 1.046 51 L CA -0.693 53.778 54.840 -0.616 0.000 0.816 51 L CB 0.569 41.780 42.059 -1.412 0.000 1.197 51 L HN 0.374 nan 8.230 nan 0.000 0.427 52 R N 2.087 122.637 120.500 0.084 0.000 2.460 52 R HA 0.701 5.041 4.340 -0.000 0.000 0.303 52 R C 0.698 177.283 176.300 0.474 0.000 0.968 52 R CA -0.149 56.171 56.100 0.367 0.000 0.889 52 R CB 1.828 32.302 30.300 0.291 0.000 1.123 52 R HN 0.837 nan 8.270 nan 0.000 0.455 53 G N 0.738 109.743 108.800 0.342 0.000 3.724 53 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.212 53 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.212 53 G C -0.242 174.638 174.900 -0.032 0.000 0.928 53 G CA -0.504 44.686 45.100 0.151 0.000 0.879 53 G HN 0.485 nan 8.290 nan 0.000 0.424 54 H N 0.612 119.738 119.070 0.094 0.000 2.629 54 H HA 0.461 5.017 4.556 -0.000 0.000 0.357 54 H C 0.825 176.075 175.328 -0.130 0.000 1.121 54 H CA 0.453 56.483 56.048 -0.030 0.000 1.406 54 H CB 1.464 31.211 29.762 -0.026 0.000 1.456 54 H HN 0.125 nan 8.280 nan 0.000 0.579 55 L N 1.361 122.598 121.223 0.024 0.000 2.910 55 L HA 0.450 4.790 4.340 -0.000 0.000 0.252 55 L C 0.549 177.370 176.870 -0.082 0.000 1.195 55 L CA -0.090 54.716 54.840 -0.056 0.000 1.003 55 L CB 0.212 42.245 42.059 -0.043 0.000 1.328 55 L HN 0.460 nan 8.230 nan 0.000 0.540 56 A N -0.338 122.419 122.820 -0.105 0.000 2.493 56 A HA 0.404 4.724 4.320 -0.000 0.000 0.300 56 A C -1.051 176.400 177.584 -0.221 0.000 1.152 56 A CA -0.710 51.238 52.037 -0.149 0.000 0.643 56 A CB 0.970 19.875 19.000 -0.158 0.000 1.316 56 A HN 0.021 nan 8.150 nan 0.000 0.469 57 K N 0.580 120.837 120.400 -0.239 0.000 2.524 57 K HA 0.148 4.468 4.320 -0.000 0.000 0.279 57 K C -0.564 175.758 176.600 -0.464 0.000 0.993 57 K CA 0.176 56.294 56.287 -0.283 0.000 1.030 57 K CB -0.009 32.313 32.500 -0.298 0.000 0.891 57 K HN 0.412 nan 8.250 nan 0.000 0.488 58 I N 6.225 126.605 120.570 -0.317 0.000 2.352 58 I HA -0.001 4.169 4.170 -0.000 0.000 0.290 58 I C 0.536 176.564 176.117 -0.149 0.000 1.036 58 I CA -0.044 61.080 61.300 -0.294 0.000 1.336 58 I CB 0.198 38.097 38.000 -0.168 0.000 1.407 58 I HN 0.698 nan 8.210 nan 0.000 0.497 59 Y N 4.564 124.844 120.300 -0.033 0.000 2.301 59 Y HA 0.397 4.947 4.550 -0.000 0.000 0.295 59 Y C 1.229 177.149 175.900 0.034 0.000 1.119 59 Y CA 0.105 58.219 58.100 0.024 0.000 1.162 59 Y CB 0.209 38.681 38.460 0.019 0.000 1.046 59 Y HN 0.646 nan 8.280 nan 0.000 0.538 60 A N -0.159 122.771 122.820 0.184 0.000 2.612 60 A HA 0.766 5.086 4.320 -0.000 0.000 0.293 60 A C -1.122 176.532 177.584 0.116 0.000 1.075 60 A CA -0.594 51.525 52.037 0.137 0.000 0.680 60 A CB 1.351 20.424 19.000 0.123 0.000 1.279 60 A HN 0.122 nan 8.150 nan 0.000 0.411 61 M N 0.288 119.964 119.600 0.126 0.000 2.664 61 M HA 0.786 5.266 4.480 -0.000 0.000 0.279 61 M C -0.881 175.550 176.300 0.219 0.000 1.275 61 M CA -0.202 55.174 55.300 0.127 0.000 0.829 61 M CB 1.693 34.315 32.600 0.036 0.000 1.727 61 M HN 0.852 nan 8.290 nan 0.000 0.459 62 H N -0.456 118.660 119.070 0.077 0.000 3.087 62 H HA 0.342 4.898 4.556 -0.000 0.000 0.348 62 H C -2.099 173.342 175.328 0.188 0.000 1.092 62 H CA -0.616 55.532 56.048 0.167 0.000 1.285 62 H CB 1.231 31.137 29.762 0.239 0.000 1.875 62 H HN 0.880 nan 8.280 nan 0.000 0.512 63 W N 2.838 124.059 121.300 -0.131 0.000 2.202 63 W HA 0.360 5.020 4.660 -0.000 0.000 0.332 63 W C 0.952 177.220 176.519 -0.419 0.000 1.263 63 W CA 0.093 57.337 57.345 -0.168 0.000 1.223 63 W CB 0.910 30.323 29.460 -0.078 0.000 1.128 63 W HN 0.639 nan 8.180 nan 0.000 0.573 64 G N 0.680 109.399 108.800 -0.135 0.000 2.448 64 G HA2 0.196 4.156 3.960 -0.000 0.000 0.285 64 G HA3 0.196 4.156 3.960 -0.000 0.000 0.285 64 G C 0.640 175.387 174.900 -0.256 0.000 1.176 64 G CA -0.523 44.189 45.100 -0.647 0.000 0.852 64 G HN 0.515 nan 8.290 nan 0.000 0.530 65 T N 0.632 115.044 114.554 -0.237 0.000 2.869 65 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 65 T C 1.915 176.553 174.700 -0.103 0.000 1.082 65 T CA 1.846 63.877 62.100 -0.115 0.000 1.123 65 T CB -0.141 68.683 68.868 -0.073 0.000 0.856 65 T HN 0.765 nan 8.240 nan 0.000 0.499 66 D N 0.244 120.568 120.400 -0.127 0.000 2.349 66 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 66 D C 0.590 176.839 176.300 -0.085 0.000 1.029 66 D CA 0.269 54.211 54.000 -0.098 0.000 0.879 66 D CB -0.368 40.366 40.800 -0.110 0.000 0.906 66 D HN 0.186 nan 8.370 nan 0.000 0.528 67 S N -0.618 115.032 115.700 -0.083 0.000 3.635 67 S HA -0.246 4.224 4.470 -0.000 0.000 0.328 67 S C 0.839 175.431 174.600 -0.014 0.000 1.135 67 S CA 1.110 59.219 58.200 -0.153 0.000 0.942 67 S CB -1.399 61.686 63.200 -0.191 0.000 0.930 67 S HN 0.657 nan 8.310 nan 0.000 0.512 68 R N -0.723 119.828 120.500 0.086 0.000 2.840 68 R HA 0.354 4.694 4.340 -0.000 0.000 0.173 68 R C -0.067 176.343 176.300 0.183 0.000 0.791 68 R CA -0.138 55.979 56.100 0.028 0.000 1.069 68 R CB 0.301 30.314 30.300 -0.478 0.000 1.537 68 R HN 0.391 nan 8.270 nan 0.000 0.609 69 L N 3.515 124.794 121.223 0.093 0.000 2.375 69 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 69 L C -0.787 176.180 176.870 0.162 0.000 1.107 69 L CA -0.865 54.046 54.840 0.118 0.000 0.806 69 L CB 1.457 43.543 42.059 0.046 0.000 1.146 69 L HN 0.201 nan 8.230 nan 0.000 0.447 70 L N 2.040 123.391 121.223 0.213 0.000 2.518 70 L HA 0.727 5.067 4.340 -0.000 0.000 0.257 70 L C -1.421 175.635 176.870 0.310 0.000 0.980 70 L CA -0.708 54.198 54.840 0.110 0.000 0.837 70 L CB 1.760 43.510 42.059 -0.515 0.000 1.410 70 L HN 0.383 nan 8.230 nan 0.000 0.410 71 L N 1.786 123.187 121.223 0.297 0.000 2.346 71 L HA 0.961 5.301 4.340 -0.000 0.000 0.274 71 L C -0.411 176.594 176.870 0.226 0.000 1.007 71 L CA 0.201 55.188 54.840 0.245 0.000 0.818 71 L CB 2.131 44.278 42.059 0.146 0.000 1.284 71 L HN 1.028 nan 8.230 nan 0.000 0.424 72 S N 3.380 119.245 115.700 0.274 0.000 2.538 72 S HA 0.947 5.417 4.470 -0.000 0.000 0.288 72 S C -0.731 173.984 174.600 0.191 0.000 1.108 72 S CA -0.345 58.008 58.200 0.256 0.000 0.971 72 S CB 1.600 65.045 63.200 0.407 0.000 1.041 72 S HN 1.066 nan 8.310 nan 0.000 0.483 73 A N 1.756 124.622 122.820 0.076 0.000 2.304 73 A HA 0.866 5.186 4.320 -0.000 0.000 0.323 73 A C 0.066 177.587 177.584 -0.104 0.000 1.195 73 A CA -0.681 51.380 52.037 0.039 0.000 0.826 73 A CB 1.384 20.438 19.000 0.089 0.000 1.184 73 A HN 1.088 nan 8.150 nan 0.000 0.496 74 S N 0.320 115.920 115.700 -0.166 0.000 2.671 74 S HA 0.337 4.807 4.470 -0.000 0.000 0.299 74 S C 0.571 175.057 174.600 -0.190 0.000 1.116 74 S CA -0.351 57.652 58.200 -0.330 0.000 0.912 74 S CB 1.689 64.517 63.200 -0.620 0.000 1.130 74 S HN 0.759 nan 8.310 nan 0.000 0.501 75 Q N 0.137 119.711 119.800 -0.377 0.000 2.515 75 Q HA -0.047 4.293 4.340 -0.000 0.000 0.212 75 Q C 0.168 176.021 176.000 -0.245 0.000 0.970 75 Q CA 1.224 56.840 55.803 -0.311 0.000 0.941 75 Q CB -0.153 28.311 28.738 -0.456 0.000 0.998 75 Q HN 0.742 nan 8.270 nan 0.000 0.518 76 D N -1.658 118.645 120.400 -0.161 0.000 2.328 76 D HA 0.062 4.702 4.640 -0.000 0.000 0.221 76 D C 0.818 177.069 176.300 -0.081 0.000 1.072 76 D CA 0.608 54.548 54.000 -0.099 0.000 0.850 76 D CB -0.177 40.610 40.800 -0.022 0.000 0.922 76 D HN 0.231 nan 8.370 nan 0.000 0.516 77 G N 0.415 109.158 108.800 -0.096 0.000 2.246 77 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.273 77 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.273 77 G C -0.178 174.699 174.900 -0.039 0.000 1.055 77 G CA 0.069 45.125 45.100 -0.073 0.000 0.851 77 G HN 0.338 nan 8.290 nan 0.000 0.500 78 K N -1.097 119.305 120.400 0.004 0.000 2.426 78 K HA 0.740 5.060 4.320 -0.000 0.000 0.251 78 K C -0.986 175.656 176.600 0.069 0.000 0.941 78 K CA -1.102 55.189 56.287 0.008 0.000 0.808 78 K CB 2.363 34.868 32.500 0.008 0.000 1.265 78 K HN 0.127 nan 8.250 nan 0.000 0.432 79 L N 2.918 124.109 121.223 -0.053 0.000 2.356 79 L HA 0.562 4.902 4.340 -0.000 0.000 0.277 79 L C -1.007 175.774 176.870 -0.147 0.000 0.996 79 L CA -0.373 54.429 54.840 -0.063 0.000 0.822 79 L CB 1.219 43.157 42.059 -0.202 0.000 1.256 79 L HN 0.514 nan 8.230 nan 0.000 0.413 80 I N 5.197 125.700 120.570 -0.112 0.000 2.466 80 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 80 I C -0.729 175.207 176.117 -0.302 0.000 1.026 80 I CA -0.698 60.368 61.300 -0.390 0.000 1.078 80 I CB 2.064 39.568 38.000 -0.826 0.000 1.249 80 I HN 0.294 nan 8.210 nan 0.000 0.429 81 I N 4.943 125.358 120.570 -0.259 0.000 2.291 81 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 81 I C -0.743 175.341 176.117 -0.054 0.000 1.050 81 I CA -0.313 60.985 61.300 -0.004 0.000 1.245 81 I CB 0.063 38.167 38.000 0.174 0.000 1.405 81 I HN 0.512 nan 8.210 nan 0.000 0.478 82 W N 4.191 125.515 121.300 0.040 0.000 2.509 82 W HA 0.351 5.011 4.660 -0.000 0.000 0.351 82 W C 0.318 176.845 176.519 0.014 0.000 1.107 82 W CA -0.513 56.833 57.345 0.002 0.000 1.264 82 W CB 0.728 30.176 29.460 -0.020 0.000 1.312 82 W HN 0.347 nan 8.180 nan 0.000 0.608 83 D N 0.391 120.963 120.400 0.287 0.000 2.443 83 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 83 D C 1.163 177.582 176.300 0.200 0.000 1.097 83 D CA -0.131 53.963 54.000 0.156 0.000 0.865 83 D CB 1.183 42.032 40.800 0.081 0.000 1.034 83 D HN 0.346 nan 8.370 nan 0.000 0.511 84 S N 3.457 119.289 115.700 0.219 0.000 2.382 84 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 84 S C 1.682 176.480 174.600 0.331 0.000 1.027 84 S CA 0.641 58.995 58.200 0.257 0.000 0.991 84 S CB -0.506 62.942 63.200 0.414 0.000 0.823 84 S HN 0.496 nan 8.310 nan 0.000 0.469 85 Y N 3.167 123.523 120.300 0.093 0.000 2.274 85 Y HA -0.003 4.547 4.550 -0.000 0.000 0.290 85 Y C 3.038 178.955 175.900 0.029 0.000 1.145 85 Y CA 0.921 59.051 58.100 0.051 0.000 1.203 85 Y CB -1.359 37.127 38.460 0.044 0.000 0.984 85 Y HN 0.652 nan 8.280 nan 0.000 0.533 86 T N -5.507 109.172 114.554 0.208 0.000 2.985 86 T HA 0.118 4.468 4.350 -0.000 0.000 0.254 86 T C 1.118 175.874 174.700 0.093 0.000 1.021 86 T CA 0.758 62.929 62.100 0.119 0.000 0.957 86 T CB -0.339 68.588 68.868 0.098 0.000 1.047 86 T HN 0.334 nan 8.240 nan 0.000 0.511 87 T N -0.544 114.078 114.554 0.112 0.000 5.888 87 T HA -0.228 4.122 4.350 -0.000 0.000 0.275 87 T C -0.154 174.685 174.700 0.232 0.000 2.123 87 T CA 1.068 63.229 62.100 0.103 0.000 3.523 87 T CB -2.984 65.892 68.868 0.014 0.000 1.240 87 T HN 0.746 nan 8.240 nan 0.000 1.133 88 N N 1.304 120.121 118.700 0.194 0.000 2.530 88 N HA 0.399 5.139 4.740 -0.000 0.000 0.277 88 N C -0.306 175.316 175.510 0.186 0.000 1.168 88 N CA -0.702 52.443 53.050 0.159 0.000 0.979 88 N CB 0.733 39.259 38.487 0.065 0.000 1.141 88 N HN 0.410 nan 8.380 nan 0.000 0.459 89 K N 1.810 122.228 120.400 0.030 0.000 2.227 89 K HA 0.196 4.516 4.320 -0.000 0.000 0.280 89 K C 0.119 176.589 176.600 -0.218 0.000 1.041 89 K CA -0.406 55.748 56.287 -0.221 0.000 0.905 89 K CB 0.874 33.119 32.500 -0.425 0.000 1.068 89 K HN 0.325 nan 8.250 nan 0.000 0.470 90 V N 3.639 123.399 119.914 -0.258 0.000 2.685 90 V HA 0.046 4.166 4.120 -0.000 0.000 0.244 90 V C 0.549 176.285 176.094 -0.597 0.000 1.054 90 V CA 0.659 62.722 62.300 -0.395 0.000 1.076 90 V CB -0.382 31.197 31.823 -0.406 0.000 0.725 90 V HN 0.767 nan 8.190 nan 0.000 0.467 91 H N -1.123 117.824 119.070 -0.205 0.000 2.985 91 H HA 0.785 5.341 4.556 -0.000 0.000 0.360 91 H C -0.848 174.302 175.328 -0.297 0.000 1.221 91 H CA -0.132 55.789 56.048 -0.211 0.000 1.121 91 H CB 2.216 31.867 29.762 -0.185 0.000 1.854 91 H HN 0.219 nan 8.280 nan 0.000 0.551 92 A N 1.945 124.688 122.820 -0.130 0.000 2.429 92 A HA 0.564 4.884 4.320 -0.000 0.000 0.289 92 A C -1.093 176.373 177.584 -0.197 0.000 1.043 92 A CA -0.531 51.370 52.037 -0.227 0.000 0.722 92 A CB 0.707 19.562 19.000 -0.242 0.000 1.243 92 A HN 0.513 nan 8.150 nan 0.000 0.415 93 I N 3.467 123.891 120.570 -0.243 0.000 2.411 93 I HA 0.324 4.494 4.170 -0.000 0.000 0.284 93 I C -2.612 173.367 176.117 -0.229 0.000 1.012 93 I CA -2.169 58.956 61.300 -0.291 0.000 1.119 93 I CB 2.465 40.139 38.000 -0.544 0.000 1.261 93 I HN 0.324 nan 8.210 nan 0.000 0.448 94 P HA 0.272 nan 4.420 nan 0.000 0.276 94 P C -0.701 176.570 177.300 -0.050 0.000 1.243 94 P CA 0.043 63.092 63.100 -0.084 0.000 0.768 94 P CB 0.630 32.298 31.700 -0.054 0.000 0.856 95 L N 3.617 124.820 121.223 -0.032 0.000 2.376 95 L HA 0.492 4.832 4.340 -0.000 0.000 0.267 95 L C 1.669 178.552 176.870 0.021 0.000 1.035 95 L CA -0.808 54.046 54.840 0.023 0.000 0.800 95 L CB 1.054 43.121 42.059 0.014 0.000 1.290 95 L HN 0.288 nan 8.230 nan 0.000 0.462 96 R N -0.851 119.674 120.500 0.043 0.000 2.282 96 R HA 0.160 4.500 4.340 -0.000 0.000 0.195 96 R C 0.228 176.541 176.300 0.022 0.000 0.909 96 R CA 0.101 56.220 56.100 0.032 0.000 1.039 96 R CB 0.701 31.029 30.300 0.046 0.000 1.015 96 R HN 0.534 nan 8.270 nan 0.000 0.513 97 S N -0.610 115.100 115.700 0.016 0.000 2.513 97 S HA 0.271 4.741 4.470 -0.000 0.000 0.299 97 S C 0.544 175.060 174.600 -0.141 0.000 1.087 97 S CA -0.725 57.469 58.200 -0.009 0.000 1.012 97 S CB 1.915 65.176 63.200 0.102 0.000 1.044 97 S HN 0.071 nan 8.310 nan 0.000 0.485 98 S N 2.632 118.078 115.700 -0.424 0.000 2.446 98 S HA 0.038 4.507 4.470 -0.000 0.000 0.225 98 S C 0.070 174.361 174.600 -0.514 0.000 1.016 98 S CA 0.255 58.105 58.200 -0.583 0.000 0.943 98 S CB -0.223 62.399 63.200 -0.964 0.000 0.786 98 S HN 0.838 nan 8.310 nan 0.000 0.508 99 W N 3.189 124.546 121.300 0.096 0.000 1.564 99 W HA 0.427 5.087 4.660 -0.000 0.000 0.480 99 W C -0.864 175.629 176.519 -0.042 0.000 0.699 99 W CA -0.657 56.691 57.345 0.004 0.000 1.985 99 W CB -0.548 28.890 29.460 -0.036 0.000 1.738 99 W HN -0.150 nan 8.180 nan 0.000 0.218 100 V N 3.785 123.758 119.914 0.098 0.000 2.350 100 V HA 0.126 4.246 4.120 -0.000 0.000 0.276 100 V C 0.888 176.973 176.094 -0.015 0.000 1.028 100 V CA -0.396 61.950 62.300 0.077 0.000 0.860 100 V CB 1.272 33.168 31.823 0.122 0.000 0.990 100 V HN 0.538 nan 8.190 nan 0.000 0.453 101 M N 2.170 121.745 119.600 -0.042 0.000 2.486 101 M HA 0.131 4.611 4.480 -0.000 0.000 0.264 101 M C 0.851 177.147 176.300 -0.007 0.000 1.125 101 M CA 0.886 56.130 55.300 -0.094 0.000 1.144 101 M CB 0.487 33.023 32.600 -0.106 0.000 1.353 101 M HN 0.712 nan 8.290 nan 0.000 0.466 102 T N -0.426 114.144 114.554 0.026 0.000 2.821 102 T HA 0.565 4.915 4.350 -0.000 0.000 0.306 102 T C -1.941 172.793 174.700 0.057 0.000 1.313 102 T CA -0.844 61.278 62.100 0.038 0.000 1.012 102 T CB 1.772 70.644 68.868 0.007 0.000 1.298 102 T HN 0.427 nan 8.240 nan 0.000 0.502 103 C N 1.518 120.862 119.300 0.073 0.000 3.082 103 C HA 1.018 5.478 4.460 -0.000 0.000 0.324 103 C C -0.582 174.502 174.990 0.156 0.000 1.210 103 C CA -0.435 58.650 59.018 0.111 0.000 1.366 103 C CB 0.478 28.295 27.740 0.128 0.000 1.756 103 C HN 1.307 nan 8.230 nan 0.000 0.485 104 A N 1.318 124.278 122.820 0.233 0.000 2.515 104 A HA 0.878 5.198 4.320 -0.000 0.000 0.296 104 A C -2.070 175.898 177.584 0.640 0.000 1.094 104 A CA -0.426 51.868 52.037 0.428 0.000 0.718 104 A CB 1.522 20.665 19.000 0.238 0.000 1.307 104 A HN 1.399 nan 8.150 nan 0.000 0.408 105 Y N 0.950 121.679 120.300 0.715 0.000 2.331 105 Y HA 0.580 5.130 4.550 -0.000 0.000 0.334 105 Y C 0.438 176.471 175.900 0.221 0.000 0.960 105 Y CA -0.780 57.526 58.100 0.345 0.000 1.130 105 Y CB 1.515 40.055 38.460 0.132 0.000 1.164 105 Y HN 1.005 nan 8.280 nan 0.000 0.458 106 A N 8.203 131.023 122.820 0.001 0.000 2.511 106 A HA 0.268 4.588 4.320 -0.000 0.000 0.242 106 A C -1.607 176.023 177.584 0.077 0.000 1.069 106 A CA -0.979 50.827 52.037 -0.385 0.000 0.763 106 A CB -0.072 18.471 19.000 -0.761 0.000 1.001 106 A HN 0.671 nan 8.150 nan 0.000 0.498 107 P HA -0.174 nan 4.420 nan 0.000 0.222 107 P C 1.243 178.558 177.300 0.025 0.000 1.142 107 P CA 1.867 65.006 63.100 0.067 0.000 0.788 107 P CB -0.020 31.732 31.700 0.088 0.000 0.767 108 S N -1.977 113.744 115.700 0.036 0.000 2.478 108 S HA 0.246 4.716 4.470 -0.000 0.000 0.222 108 S C 1.828 176.453 174.600 0.041 0.000 1.008 108 S CA 0.690 58.910 58.200 0.034 0.000 0.928 108 S CB -1.039 62.193 63.200 0.054 0.000 0.781 108 S HN 0.275 nan 8.310 nan 0.000 0.518 109 G N 1.963 110.835 108.800 0.119 0.000 2.179 109 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 109 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 109 G C 0.798 175.762 174.900 0.108 0.000 0.977 109 G CA 0.403 45.667 45.100 0.273 0.000 0.641 109 G HN 0.502 nan 8.290 nan 0.000 0.533 110 N N -0.493 118.172 118.700 -0.059 0.000 2.250 110 N HA 0.115 4.855 4.740 -0.000 0.000 0.181 110 N C 0.461 175.595 175.510 -0.626 0.000 1.017 110 N CA 1.268 54.096 53.050 -0.370 0.000 0.866 110 N CB -0.052 38.125 38.487 -0.517 0.000 0.985 110 N HN 0.580 nan 8.380 nan 0.000 0.429 111 Y N -1.083 119.101 120.300 -0.193 0.000 2.602 111 Y HA 0.653 5.203 4.550 -0.000 0.000 0.342 111 Y C -0.053 175.639 175.900 -0.347 0.000 1.029 111 Y CA -1.010 56.938 58.100 -0.253 0.000 1.080 111 Y CB 1.726 40.015 38.460 -0.286 0.000 1.284 111 Y HN -0.414 nan 8.280 nan 0.000 0.485 112 V N 0.732 120.678 119.914 0.053 0.000 2.971 112 V HA 0.917 5.037 4.120 -0.000 0.000 0.309 112 V C -0.969 175.384 176.094 0.431 0.000 1.130 112 V CA -0.717 61.634 62.300 0.085 0.000 0.964 112 V CB 2.047 33.717 31.823 -0.254 0.000 1.029 112 V HN 0.985 nan 8.190 nan 0.000 0.427 113 A N 2.569 125.660 122.820 0.452 0.000 2.532 113 A HA 1.041 5.361 4.320 -0.000 0.000 0.290 113 A C -0.679 177.007 177.584 0.169 0.000 1.143 113 A CA -0.053 52.146 52.037 0.270 0.000 0.728 113 A CB 1.834 20.823 19.000 -0.018 0.000 1.317 113 A HN 2.170 nan 8.150 nan 0.000 0.414 114 C N -1.622 117.742 119.300 0.107 0.000 3.253 114 C HA 0.969 5.429 4.460 -0.000 0.000 0.342 114 C C -0.144 174.873 174.990 0.045 0.000 1.306 114 C CA 0.207 59.277 59.018 0.086 0.000 1.207 114 C CB 1.062 28.881 27.740 0.132 0.000 1.479 114 C HN 2.614 nan 8.230 nan 0.000 0.469 115 G N -0.262 108.562 108.800 0.039 0.000 2.523 115 G HA2 0.923 4.883 3.960 -0.000 0.000 0.291 115 G HA3 0.923 4.883 3.960 -0.000 0.000 0.291 115 G C -0.487 174.444 174.900 0.051 0.000 1.450 115 G CA 0.182 45.302 45.100 0.034 0.000 0.790 115 G HN 2.421 nan 8.290 nan 0.000 0.496 116 G N -1.534 107.310 108.800 0.073 0.000 3.046 116 G HA2 0.388 4.348 3.960 -0.000 0.000 0.137 116 G HA3 0.388 4.348 3.960 -0.000 0.000 0.137 116 G C 0.657 175.634 174.900 0.128 0.000 1.207 116 G CA -0.174 44.976 45.100 0.084 0.000 1.218 116 G HN 0.827 nan 8.290 nan 0.000 0.625 117 L N 1.604 122.911 121.223 0.140 0.000 2.549 117 L HA 0.075 4.415 4.340 -0.000 0.000 0.229 117 L C 1.992 178.943 176.870 0.135 0.000 1.158 117 L CA 1.562 56.481 54.840 0.131 0.000 0.842 117 L CB -0.409 41.690 42.059 0.067 0.000 0.952 117 L HN 0.655 nan 8.230 nan 0.000 0.452 118 D N -1.917 118.564 120.400 0.135 0.000 2.355 118 D HA -0.132 4.508 4.640 -0.000 0.000 0.218 118 D C 0.701 177.056 176.300 0.092 0.000 1.004 118 D CA 0.141 54.206 54.000 0.107 0.000 0.880 118 D CB -0.237 40.620 40.800 0.095 0.000 0.911 118 D HN 0.268 nan 8.370 nan 0.000 0.528 119 N N -0.894 117.871 118.700 0.108 0.000 2.815 119 N HA -0.192 4.548 4.740 -0.000 0.000 0.247 119 N C -0.686 174.888 175.510 0.107 0.000 1.030 119 N CA 0.375 53.491 53.050 0.111 0.000 0.881 119 N CB -0.972 37.579 38.487 0.106 0.000 1.134 119 N HN 0.363 nan 8.380 nan 0.000 0.582 120 I N 0.182 120.788 120.570 0.059 0.000 2.693 120 I HA 0.307 4.477 4.170 -0.000 0.000 0.303 120 I C 0.086 176.169 176.117 -0.057 0.000 1.025 120 I CA -0.689 60.610 61.300 -0.002 0.000 1.086 120 I CB 2.303 40.291 38.000 -0.020 0.000 1.268 120 I HN 0.044 nan 8.210 nan 0.000 0.440 121 C N 4.457 123.651 119.300 -0.176 0.000 2.258 121 C HA 0.544 5.004 4.460 -0.000 0.000 0.321 121 C C 0.118 174.951 174.990 -0.262 0.000 1.168 121 C CA -0.367 58.513 59.018 -0.229 0.000 1.531 121 C CB -0.780 26.736 27.740 -0.373 0.000 2.095 121 C HN 0.741 nan 8.230 nan 0.000 0.449 122 S N 5.960 121.559 115.700 -0.168 0.000 2.513 122 S HA 0.577 5.047 4.470 -0.000 0.000 0.276 122 S C -0.305 174.135 174.600 -0.266 0.000 1.254 122 S CA -0.228 57.825 58.200 -0.245 0.000 1.053 122 S CB 0.627 63.719 63.200 -0.180 0.000 0.958 122 S HN 0.709 nan 8.310 nan 0.000 0.491 123 I N 3.008 123.354 120.570 -0.375 0.000 2.474 123 I HA 0.391 4.561 4.170 -0.000 0.000 0.294 123 I C -1.333 174.590 176.117 -0.324 0.000 1.005 123 I CA -0.734 60.467 61.300 -0.165 0.000 1.113 123 I CB 1.422 39.385 38.000 -0.063 0.000 1.289 123 I HN 0.586 nan 8.210 nan 0.000 0.436 124 Y N 4.043 124.408 120.300 0.109 0.000 2.331 124 Y HA 0.298 4.848 4.550 -0.000 0.000 0.334 124 Y C 0.216 176.141 175.900 0.042 0.000 0.960 124 Y CA -0.853 57.269 58.100 0.037 0.000 1.130 124 Y CB 1.239 39.670 38.460 -0.048 0.000 1.164 124 Y HN 0.452 nan 8.280 nan 0.000 0.458 125 N N 3.702 122.485 118.700 0.138 0.000 2.430 125 N HA 0.163 4.903 4.740 -0.000 0.000 0.265 125 N C 0.303 175.707 175.510 -0.176 0.000 1.100 125 N CA 0.244 53.243 53.050 -0.084 0.000 0.961 125 N CB 0.956 39.419 38.487 -0.040 0.000 1.075 125 N HN 0.833 nan 8.380 nan 0.000 0.478 126 L N 2.808 123.843 121.223 -0.313 0.000 2.375 126 L HA 0.054 4.394 4.340 -0.000 0.000 0.215 126 L C 1.963 178.699 176.870 -0.225 0.000 1.108 126 L CA 0.413 55.043 54.840 -0.351 0.000 0.830 126 L CB -0.082 41.730 42.059 -0.412 0.000 0.959 126 L HN 0.385 nan 8.230 nan 0.000 0.457 127 K N 0.199 120.463 120.400 -0.228 0.000 2.021 127 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 127 K C 2.121 178.665 176.600 -0.093 0.000 1.047 127 K CA 1.841 58.042 56.287 -0.143 0.000 0.943 127 K CB -0.817 31.577 32.500 -0.176 0.000 0.725 127 K HN 0.323 nan 8.250 nan 0.000 0.439 128 T N -0.782 113.713 114.554 -0.099 0.000 3.155 128 T HA -0.046 4.304 4.350 -0.000 0.000 0.264 128 T C 0.636 175.313 174.700 -0.038 0.000 1.160 128 T CA 0.086 62.156 62.100 -0.050 0.000 1.075 128 T CB -0.311 68.538 68.868 -0.032 0.000 0.921 128 T HN 0.300 nan 8.240 nan 0.000 0.533 129 R N 1.137 121.604 120.500 -0.056 0.000 2.717 129 R HA -0.146 4.194 4.340 -0.000 0.000 0.298 129 R C -0.795 175.491 176.300 -0.024 0.000 0.971 129 R CA 0.687 56.764 56.100 -0.040 0.000 0.773 129 R CB -1.552 28.743 30.300 -0.007 0.000 2.073 129 R HN 0.676 nan 8.270 nan 0.000 0.494 130 E N 0.822 121.007 120.200 -0.025 0.000 2.496 130 E HA 0.076 4.426 4.350 -0.000 0.000 0.202 130 E C 1.570 178.185 176.600 0.025 0.000 1.021 130 E CA 0.322 56.736 56.400 0.024 0.000 1.015 130 E CB 0.733 30.478 29.700 0.074 0.000 1.102 130 E HN 0.763 nan 8.360 nan 0.000 0.452 131 G N 2.693 111.477 108.800 -0.026 0.000 2.442 131 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 131 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 131 G C 1.501 176.377 174.900 -0.040 0.000 1.141 131 G CA 1.122 46.191 45.100 -0.053 0.000 0.763 131 G HN 0.342 nan 8.290 nan 0.000 0.554 132 N N -0.091 118.599 118.700 -0.016 0.000 2.245 132 N HA -0.017 4.722 4.740 -0.000 0.000 0.185 132 N C 1.792 177.305 175.510 0.005 0.000 1.036 132 N CA 1.798 54.840 53.050 -0.014 0.000 0.857 132 N CB -0.255 38.224 38.487 -0.013 0.000 1.015 132 N HN 0.260 nan 8.380 nan 0.000 0.436 133 V N -0.137 119.789 119.914 0.019 0.000 3.137 133 V HA 0.209 4.329 4.120 -0.000 0.000 0.236 133 V C 0.458 176.581 176.094 0.049 0.000 1.260 133 V CA -0.045 62.272 62.300 0.029 0.000 1.244 133 V CB -0.006 31.825 31.823 0.014 0.000 1.016 133 V HN 0.097 nan 8.190 nan 0.000 0.477 134 R N 0.979 121.508 120.500 0.048 0.000 2.694 134 R HA 0.456 4.796 4.340 -0.000 0.000 0.268 134 R C -0.715 175.630 176.300 0.075 0.000 1.061 134 R CA 0.251 56.377 56.100 0.044 0.000 1.133 134 R CB 0.393 30.709 30.300 0.027 0.000 1.020 134 R HN 0.108 nan 8.270 nan 0.000 0.475 135 V N 1.884 121.782 119.914 -0.026 0.000 2.498 135 V HA 0.099 4.218 4.120 -0.000 0.000 0.283 135 V C 0.735 176.714 176.094 -0.192 0.000 1.015 135 V CA -0.504 61.667 62.300 -0.215 0.000 0.867 135 V CB 1.347 33.025 31.823 -0.242 0.000 1.025 135 V HN 0.909 nan 8.190 nan 0.000 0.441 136 S N 3.356 118.960 115.700 -0.160 0.000 2.422 136 S HA -0.150 4.320 4.470 -0.000 0.000 0.248 136 S C 0.932 175.470 174.600 -0.103 0.000 1.069 136 S CA 1.730 59.886 58.200 -0.073 0.000 1.214 136 S CB -0.063 63.145 63.200 0.013 0.000 1.122 136 S HN 0.738 nan 8.310 nan 0.000 0.432 137 R N 0.333 120.734 120.500 -0.165 0.000 2.698 137 R HA 0.462 4.802 4.340 -0.000 0.000 0.275 137 R C -1.462 174.703 176.300 -0.225 0.000 1.001 137 R CA -0.375 55.628 56.100 -0.161 0.000 0.896 137 R CB 1.597 31.813 30.300 -0.140 0.000 1.218 137 R HN 0.257 nan 8.270 nan 0.000 0.462 138 E N 2.649 122.733 120.200 -0.194 0.000 2.129 138 E HA 0.266 4.616 4.350 -0.000 0.000 0.268 138 E C -0.514 175.938 176.600 -0.247 0.000 0.900 138 E CA -0.739 55.536 56.400 -0.209 0.000 0.755 138 E CB 1.486 31.103 29.700 -0.138 0.000 1.117 138 E HN 0.080 nan 8.360 nan 0.000 0.410 139 L N 3.102 124.078 121.223 -0.412 0.000 2.334 139 L HA 0.345 4.685 4.340 -0.000 0.000 0.286 139 L C 0.342 176.930 176.870 -0.471 0.000 1.108 139 L CA -0.079 54.331 54.840 -0.716 0.000 0.875 139 L CB -0.287 40.844 42.059 -1.547 0.000 1.246 139 L HN 0.505 nan 8.230 nan 0.000 0.439 140 A N 1.835 124.589 122.820 -0.109 0.000 2.310 140 A HA 0.774 5.094 4.320 -0.000 0.000 0.299 140 A C 0.909 178.686 177.584 0.321 0.000 1.147 140 A CA 0.537 52.621 52.037 0.078 0.000 0.818 140 A CB 1.301 20.332 19.000 0.052 0.000 1.096 140 A HN 0.874 nan 8.150 nan 0.000 0.495 141 G N 0.336 109.290 108.800 0.257 0.000 4.197 141 G HA2 0.021 3.981 3.960 -0.000 0.000 0.197 141 G HA3 0.021 3.981 3.960 -0.000 0.000 0.197 141 G C 0.113 175.010 174.900 -0.006 0.000 1.033 141 G CA -0.372 44.810 45.100 0.137 0.000 0.876 141 G HN 0.764 nan 8.290 nan 0.000 0.314 142 H N 1.893 121.074 119.070 0.185 0.000 2.897 142 H HA 0.274 4.830 4.556 -0.000 0.000 0.347 142 H C 1.323 176.672 175.328 0.035 0.000 1.068 142 H CA 1.403 57.500 56.048 0.081 0.000 1.426 142 H CB 1.366 31.180 29.762 0.086 0.000 1.410 142 H HN 0.371 nan 8.280 nan 0.000 0.597 143 T N 0.016 114.642 114.554 0.119 0.000 3.105 143 T HA 0.320 4.670 4.350 -0.000 0.000 0.253 143 T C 0.919 175.631 174.700 0.020 0.000 1.047 143 T CA -0.098 62.034 62.100 0.054 0.000 0.944 143 T CB 0.306 69.188 68.868 0.023 0.000 1.016 143 T HN 0.616 nan 8.240 nan 0.000 0.544 144 G N 0.702 109.501 108.800 -0.001 0.000 2.680 144 G HA2 0.560 4.520 3.960 -0.000 0.000 0.290 144 G HA3 0.560 4.520 3.960 -0.000 0.000 0.290 144 G C -0.819 173.989 174.900 -0.152 0.000 1.355 144 G CA -1.317 43.695 45.100 -0.146 0.000 0.903 144 G HN 0.358 nan 8.290 nan 0.000 0.474 145 Y N -0.765 119.530 120.300 -0.009 0.000 2.709 145 Y HA 0.429 4.979 4.550 -0.000 0.000 0.348 145 Y C 0.220 176.080 175.900 -0.066 0.000 1.267 145 Y CA -1.223 56.862 58.100 -0.024 0.000 1.486 145 Y CB 0.401 38.839 38.460 -0.037 0.000 1.356 145 Y HN 0.327 nan 8.280 nan 0.000 0.639 146 L N 3.378 124.713 121.223 0.186 0.000 2.282 146 L HA 0.264 4.603 4.340 -0.000 0.000 0.287 146 L C 1.052 178.001 176.870 0.132 0.000 1.075 146 L CA 0.503 55.371 54.840 0.047 0.000 0.839 146 L CB 0.385 42.451 42.059 0.011 0.000 1.219 146 L HN 0.939 nan 8.230 nan 0.000 0.434 147 S N 2.506 118.292 115.700 0.144 0.000 2.395 147 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 147 S C 0.737 175.355 174.600 0.029 0.000 1.027 147 S CA 0.268 58.553 58.200 0.140 0.000 0.965 147 S CB -0.166 63.148 63.200 0.189 0.000 0.812 147 S HN 0.626 nan 8.310 nan 0.000 0.482 148 C N 0.281 119.572 119.300 -0.014 0.000 3.311 148 C HA 0.759 5.219 4.460 -0.000 0.000 0.325 148 C C -1.595 173.349 174.990 -0.076 0.000 1.352 148 C CA -0.503 58.493 59.018 -0.036 0.000 1.308 148 C CB 0.942 28.668 27.740 -0.024 0.000 1.619 148 C HN 1.007 nan 8.230 nan 0.000 0.469 149 C N 3.588 122.827 119.300 -0.102 0.000 3.181 149 C HA 0.912 5.372 4.460 -0.000 0.000 0.362 149 C C -1.528 173.353 174.990 -0.180 0.000 1.125 149 C CA -0.611 58.310 59.018 -0.161 0.000 1.265 149 C CB 1.533 29.154 27.740 -0.200 0.000 1.632 149 C HN 1.043 nan 8.230 nan 0.000 0.525 150 R N 1.833 122.211 120.500 -0.204 0.000 2.548 150 R HA 0.482 4.822 4.340 -0.000 0.000 0.280 150 R C -1.506 174.739 176.300 -0.092 0.000 1.061 150 R CA -0.426 55.613 56.100 -0.102 0.000 0.915 150 R CB 1.564 31.835 30.300 -0.047 0.000 1.210 150 R HN 0.814 nan 8.270 nan 0.000 0.442 151 F N 2.193 122.173 119.950 0.050 0.000 2.471 151 F HA 0.158 4.685 4.527 -0.000 0.000 0.353 151 F C 1.936 177.762 175.800 0.043 0.000 1.113 151 F CA -0.078 57.950 58.000 0.046 0.000 1.262 151 F CB 0.719 39.773 39.000 0.090 0.000 1.146 151 F HN 0.375 nan 8.300 nan 0.000 0.578 152 L N 0.898 122.249 121.223 0.213 0.000 2.298 152 L HA 0.101 4.441 4.340 -0.000 0.000 0.209 152 L C -0.199 176.760 176.870 0.149 0.000 1.084 152 L CA 0.493 55.414 54.840 0.135 0.000 0.816 152 L CB -0.174 41.936 42.059 0.085 0.000 0.967 152 L HN 0.821 nan 8.230 nan 0.000 0.460 153 D N -4.689 115.821 120.400 0.184 0.000 3.235 153 D HA -0.015 4.625 4.640 -0.000 0.000 0.360 153 D C -0.213 176.163 176.300 0.127 0.000 1.465 153 D CA -0.539 53.539 54.000 0.130 0.000 0.874 153 D CB -0.012 40.841 40.800 0.089 0.000 1.465 153 D HN -0.344 nan 8.370 nan 0.000 0.533 154 D N -1.199 119.230 120.400 0.048 0.000 2.224 154 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 154 D C 0.755 176.968 176.300 -0.146 0.000 0.965 154 D CA 1.431 55.380 54.000 -0.086 0.000 0.852 154 D CB -0.472 40.349 40.800 0.034 0.000 0.947 154 D HN 0.555 nan 8.370 nan 0.000 0.494 155 N N -0.512 118.175 118.700 -0.022 0.000 2.204 155 N HA 0.017 4.757 4.740 -0.000 0.000 0.219 155 N C -0.288 175.243 175.510 0.036 0.000 1.151 155 N CA -0.149 52.891 53.050 -0.016 0.000 0.867 155 N CB 0.570 39.059 38.487 0.003 0.000 1.043 155 N HN -0.133 nan 8.380 nan 0.000 0.516 156 Q N 0.761 120.607 119.800 0.076 0.000 2.263 156 Q HA 0.384 4.724 4.340 -0.000 0.000 0.266 156 Q C -1.568 174.482 176.000 0.083 0.000 1.002 156 Q CA -0.366 55.490 55.803 0.088 0.000 0.790 156 Q CB 2.793 31.581 28.738 0.084 0.000 1.272 156 Q HN 0.313 nan 8.270 nan 0.000 0.435 157 I N 1.308 121.899 120.570 0.035 0.000 2.647 157 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 157 I C -1.312 174.805 176.117 -0.000 0.000 1.078 157 I CA -1.033 60.205 61.300 -0.103 0.000 1.048 157 I CB 2.094 39.852 38.000 -0.403 0.000 1.239 157 I HN 0.317 nan 8.210 nan 0.000 0.421 158 V N 5.157 124.998 119.914 -0.122 0.000 2.459 158 V HA 0.589 4.709 4.120 -0.000 0.000 0.295 158 V C 0.034 176.047 176.094 -0.135 0.000 1.029 158 V CA -0.336 61.867 62.300 -0.163 0.000 0.874 158 V CB 1.761 33.253 31.823 -0.551 0.000 0.985 158 V HN 0.841 nan 8.190 nan 0.000 0.438 159 T N 0.843 115.417 114.554 0.033 0.000 2.924 159 T HA 0.791 5.141 4.350 -0.000 0.000 0.291 159 T C -0.308 174.376 174.700 -0.027 0.000 1.045 159 T CA -0.636 61.481 62.100 0.029 0.000 1.015 159 T CB 1.934 70.941 68.868 0.232 0.000 1.103 159 T HN 0.774 nan 8.240 nan 0.000 0.496 160 S N 0.629 116.265 115.700 -0.108 0.000 2.566 160 S HA 0.842 5.312 4.470 -0.000 0.000 0.298 160 S C -0.464 173.976 174.600 -0.267 0.000 1.083 160 S CA -0.789 57.340 58.200 -0.119 0.000 0.978 160 S CB 1.725 64.903 63.200 -0.037 0.000 1.073 160 S HN 1.091 nan 8.310 nan 0.000 0.491 161 S N -0.120 115.401 115.700 -0.297 0.000 2.618 161 S HA 0.667 5.137 4.470 -0.000 0.000 0.277 161 S C 0.917 175.260 174.600 -0.429 0.000 1.138 161 S CA -0.207 57.741 58.200 -0.421 0.000 0.844 161 S CB 1.040 63.851 63.200 -0.648 0.000 1.127 161 S HN 1.196 nan 8.310 nan 0.000 0.474 162 G N 0.948 109.221 108.800 -0.878 0.000 2.679 162 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.212 162 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.212 162 G C 0.656 175.283 174.900 -0.456 0.000 1.137 162 G CA 0.811 45.280 45.100 -1.052 0.000 0.787 162 G HN 0.852 nan 8.290 nan 0.000 0.534 163 D N -1.044 119.184 120.400 -0.288 0.000 2.336 163 D HA 0.058 4.698 4.640 -0.000 0.000 0.229 163 D C 1.033 177.311 176.300 -0.037 0.000 1.061 163 D CA 0.685 54.622 54.000 -0.104 0.000 0.875 163 D CB -0.428 40.370 40.800 -0.004 0.000 0.904 163 D HN 0.059 nan 8.370 nan 0.000 0.525 164 T N -2.151 112.372 114.554 -0.052 0.000 5.686 164 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 164 T C 0.291 175.054 174.700 0.105 0.000 2.206 164 T CA 1.297 63.417 62.100 0.034 0.000 3.748 164 T CB -1.749 67.154 68.868 0.058 0.000 0.697 164 T HN 0.461 nan 8.240 nan 0.000 1.085 165 T N 0.262 114.860 114.554 0.074 0.000 2.927 165 T HA 0.718 5.068 4.350 -0.000 0.000 0.286 165 T C -0.062 174.698 174.700 0.100 0.000 1.040 165 T CA -0.581 61.587 62.100 0.113 0.000 1.010 165 T CB 2.211 71.159 68.868 0.134 0.000 1.177 165 T HN 0.337 nan 8.240 nan 0.000 0.546 166 C N 1.277 120.642 119.300 0.107 0.000 2.797 166 C HA 0.952 5.412 4.460 -0.000 0.000 0.306 166 C C -0.367 174.762 174.990 0.232 0.000 1.207 166 C CA -0.505 58.577 59.018 0.108 0.000 1.507 166 C CB 1.020 28.723 27.740 -0.061 0.000 2.028 166 C HN 1.109 nan 8.230 nan 0.000 0.475 167 A N 1.888 124.852 122.820 0.240 0.000 2.520 167 A HA 0.782 5.102 4.320 -0.000 0.000 0.298 167 A C -1.667 175.942 177.584 0.041 0.000 1.051 167 A CA -0.391 51.669 52.037 0.038 0.000 0.690 167 A CB 1.159 19.928 19.000 -0.385 0.000 1.281 167 A HN 0.895 nan 8.150 nan 0.000 0.402 168 L N 1.859 123.082 121.223 -0.001 0.000 2.265 168 L HA 0.820 5.160 4.340 -0.000 0.000 0.289 168 L C -1.488 175.351 176.870 -0.052 0.000 1.033 168 L CA -0.326 54.565 54.840 0.085 0.000 0.814 168 L CB 0.112 42.297 42.059 0.210 0.000 1.203 168 L HN 0.653 nan 8.230 nan 0.000 0.423 169 W N 3.204 124.483 121.300 -0.036 0.000 2.578 169 W HA 0.428 5.088 4.660 -0.000 0.000 0.346 169 W C -0.114 176.378 176.519 -0.044 0.000 1.075 169 W CA -0.574 56.741 57.345 -0.051 0.000 1.233 169 W CB 0.839 30.256 29.460 -0.071 0.000 1.358 169 W HN 0.462 nan 8.180 nan 0.000 0.574 170 D N 2.596 123.125 120.400 0.215 0.000 2.359 170 D HA 0.174 4.814 4.640 -0.000 0.000 0.230 170 D C 0.985 177.347 176.300 0.102 0.000 1.118 170 D CA -0.116 53.951 54.000 0.112 0.000 0.844 170 D CB 1.015 41.856 40.800 0.067 0.000 1.059 170 D HN 0.438 nan 8.370 nan 0.000 0.493 171 I N 2.933 123.529 120.570 0.045 0.000 2.286 171 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 171 I C 2.124 178.229 176.117 -0.021 0.000 1.115 171 I CA 0.868 62.155 61.300 -0.021 0.000 1.392 171 I CB -0.007 37.942 38.000 -0.085 0.000 1.065 171 I HN 0.503 nan 8.210 nan 0.000 0.418 172 E N 0.660 120.857 120.200 -0.006 0.000 2.007 172 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 172 E C 2.248 178.854 176.600 0.012 0.000 0.999 172 E CA 2.267 58.668 56.400 0.001 0.000 0.811 172 E CB -0.294 29.412 29.700 0.009 0.000 0.762 172 E HN 0.576 nan 8.360 nan 0.000 0.450 173 T N -2.314 112.255 114.554 0.025 0.000 2.867 173 T HA 0.020 4.370 4.350 -0.000 0.000 0.268 173 T C 1.598 176.325 174.700 0.045 0.000 1.057 173 T CA 1.033 63.151 62.100 0.029 0.000 1.136 173 T CB -0.139 68.746 68.868 0.029 0.000 0.874 173 T HN 0.395 nan 8.240 nan 0.000 0.466 174 G N 1.009 109.852 108.800 0.071 0.000 2.149 174 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.235 174 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.235 174 G C -0.279 174.766 174.900 0.242 0.000 1.018 174 G CA -0.110 45.054 45.100 0.107 0.000 0.728 174 G HN 0.669 nan 8.290 nan 0.000 0.508 175 Q N -0.530 119.396 119.800 0.210 0.000 2.274 175 Q HA 0.392 4.732 4.340 -0.000 0.000 0.260 175 Q C 0.359 176.381 176.000 0.037 0.000 0.974 175 Q CA -0.670 55.213 55.803 0.133 0.000 0.876 175 Q CB 1.378 30.130 28.738 0.023 0.000 1.297 175 Q HN 0.511 nan 8.270 nan 0.000 0.446 176 Q N 1.450 121.058 119.800 -0.321 0.000 2.780 176 Q HA 0.023 4.363 4.340 -0.000 0.000 0.234 176 Q C 0.526 176.258 176.000 -0.446 0.000 1.355 176 Q CA 0.096 55.402 55.803 -0.828 0.000 0.919 176 Q CB 0.099 28.210 28.738 -1.045 0.000 1.645 176 Q HN 0.640 nan 8.270 nan 0.000 0.568 177 T N 0.744 115.139 114.554 -0.266 0.000 2.592 177 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 177 T C 0.433 174.995 174.700 -0.230 0.000 1.060 177 T CA 1.829 63.827 62.100 -0.170 0.000 1.167 177 T CB 0.120 68.945 68.868 -0.070 0.000 0.863 177 T HN 0.494 nan 8.240 nan 0.000 0.431 178 T N 0.851 115.231 114.554 -0.290 0.000 2.908 178 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 178 T C -0.746 173.642 174.700 -0.519 0.000 1.034 178 T CA -0.739 61.114 62.100 -0.412 0.000 1.010 178 T CB 2.129 70.717 68.868 -0.466 0.000 1.068 178 T HN -0.040 nan 8.240 nan 0.000 0.481 179 T N 2.124 116.314 114.554 -0.608 0.000 2.881 179 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 179 T C -1.193 173.162 174.700 -0.575 0.000 0.990 179 T CA -0.480 61.342 62.100 -0.462 0.000 0.976 179 T CB 0.262 68.938 68.868 -0.320 0.000 0.970 179 T HN 0.396 nan 8.240 nan 0.000 0.438 180 F N 3.162 122.942 119.950 -0.283 0.000 2.332 180 F HA 0.473 5.000 4.527 -0.000 0.000 0.368 180 F C 1.198 176.764 175.800 -0.391 0.000 1.110 180 F CA -0.825 56.863 58.000 -0.519 0.000 1.087 180 F CB 1.091 39.365 39.000 -1.210 0.000 1.235 180 F HN 0.457 nan 8.300 nan 0.000 0.470 181 T N -1.010 113.586 114.554 0.070 0.000 2.912 181 T HA 0.821 5.171 4.350 -0.000 0.000 0.288 181 T C 0.455 175.399 174.700 0.407 0.000 1.030 181 T CA -0.139 62.073 62.100 0.188 0.000 1.020 181 T CB 2.043 70.962 68.868 0.086 0.000 1.056 181 T HN 0.755 nan 8.240 nan 0.000 0.480 182 G N 0.339 109.336 108.800 0.328 0.000 3.685 182 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.215 182 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.215 182 G C 0.036 175.002 174.900 0.110 0.000 0.987 182 G CA -0.548 44.668 45.100 0.194 0.000 0.884 182 G HN 0.860 nan 8.290 nan 0.000 0.406 183 H N 1.561 120.781 119.070 0.250 0.000 2.852 183 H HA 0.316 4.872 4.556 -0.000 0.000 0.362 183 H C 1.577 176.963 175.328 0.097 0.000 1.122 183 H CA 1.446 57.588 56.048 0.156 0.000 1.419 183 H CB 1.506 31.377 29.762 0.181 0.000 1.401 183 H HN 0.331 nan 8.280 nan 0.000 0.609 184 T N -0.436 114.246 114.554 0.213 0.000 3.054 184 T HA 0.328 4.678 4.350 -0.000 0.000 0.255 184 T C 0.866 175.623 174.700 0.095 0.000 1.035 184 T CA 0.029 62.202 62.100 0.120 0.000 0.941 184 T CB 0.445 69.362 68.868 0.082 0.000 1.026 184 T HN 0.616 nan 8.240 nan 0.000 0.533 185 G N 0.141 109.004 108.800 0.105 0.000 2.694 185 G HA2 0.527 4.487 3.960 -0.000 0.000 0.290 185 G HA3 0.527 4.487 3.960 -0.000 0.000 0.290 185 G C -1.878 173.021 174.900 -0.002 0.000 1.386 185 G CA -0.925 44.202 45.100 0.045 0.000 0.872 185 G HN 0.049 nan 8.290 nan 0.000 0.475 186 D N 0.435 120.822 120.400 -0.022 0.000 2.662 186 D HA 0.147 4.787 4.640 -0.000 0.000 0.233 186 D C 0.791 177.033 176.300 -0.097 0.000 1.129 186 D CA 0.447 54.410 54.000 -0.062 0.000 0.851 186 D CB 0.970 41.780 40.800 0.017 0.000 1.152 186 D HN 0.142 nan 8.370 nan 0.000 0.507 187 V N 4.489 124.319 119.914 -0.139 0.000 2.470 187 V HA -0.016 4.104 4.120 -0.000 0.000 0.276 187 V C 1.392 177.454 176.094 -0.054 0.000 1.040 187 V CA -0.169 62.033 62.300 -0.163 0.000 1.008 187 V CB 1.048 32.806 31.823 -0.109 0.000 0.990 187 V HN 0.506 nan 8.190 nan 0.000 0.477 188 M N 2.547 122.123 119.600 -0.039 0.000 2.486 188 M HA 0.190 4.670 4.480 -0.000 0.000 0.264 188 M C 0.736 177.045 176.300 0.014 0.000 1.125 188 M CA 0.738 56.050 55.300 0.020 0.000 1.144 188 M CB 0.352 32.948 32.600 -0.006 0.000 1.353 188 M HN 0.784 nan 8.290 nan 0.000 0.466 189 S N 0.099 115.801 115.700 0.004 0.000 2.611 189 S HA 0.630 5.100 4.470 -0.000 0.000 0.270 189 S C -1.917 172.711 174.600 0.047 0.000 1.131 189 S CA -0.931 57.280 58.200 0.018 0.000 0.826 189 S CB 0.913 64.122 63.200 0.014 0.000 1.095 189 S HN 0.208 nan 8.310 nan 0.000 0.461 190 L N 0.004 121.265 121.223 0.062 0.000 2.479 190 L HA 1.015 5.355 4.340 -0.000 0.000 0.255 190 L C -0.686 176.264 176.870 0.135 0.000 1.026 190 L CA -0.581 54.340 54.840 0.136 0.000 0.842 190 L CB 1.602 43.759 42.059 0.164 0.000 1.444 190 L HN 0.553 nan 8.230 nan 0.000 0.409 191 S N 0.928 116.765 115.700 0.228 0.000 2.677 191 S HA 0.701 5.171 4.470 -0.000 0.000 0.283 191 S C -0.884 173.990 174.600 0.457 0.000 1.159 191 S CA -0.578 57.793 58.200 0.285 0.000 1.001 191 S CB 0.714 64.082 63.200 0.280 0.000 1.032 191 S HN 0.726 nan 8.310 nan 0.000 0.487 192 L N 3.897 125.299 121.223 0.298 0.000 2.380 192 L HA 0.493 4.833 4.340 -0.000 0.000 0.273 192 L C 1.026 177.910 176.870 0.024 0.000 1.138 192 L CA -0.553 54.413 54.840 0.209 0.000 0.832 192 L CB 0.693 42.807 42.059 0.091 0.000 1.124 192 L HN 0.780 nan 8.230 nan 0.000 0.454 193 A N 5.649 128.289 122.820 -0.301 0.000 2.425 193 A HA 0.280 4.600 4.320 -0.000 0.000 0.242 193 A C -1.200 176.150 177.584 -0.389 0.000 1.077 193 A CA -1.059 50.380 52.037 -0.996 0.000 0.781 193 A CB -0.160 18.358 19.000 -0.804 0.000 1.020 193 A HN 0.680 nan 8.150 nan 0.000 0.494 194 P HA -0.218 nan 4.420 nan 0.000 0.216 194 P C 0.532 177.784 177.300 -0.080 0.000 1.150 194 P CA 1.819 64.841 63.100 -0.129 0.000 0.843 194 P CB -0.084 31.554 31.700 -0.104 0.000 0.787 195 D N -0.866 119.476 120.400 -0.095 0.000 2.355 195 D HA -0.095 4.545 4.640 -0.000 0.000 0.218 195 D C 0.771 177.065 176.300 -0.010 0.000 1.004 195 D CA 1.557 55.535 54.000 -0.037 0.000 0.880 195 D CB -1.355 39.430 40.800 -0.026 0.000 0.911 195 D HN 0.277 nan 8.370 nan 0.000 0.528 196 T N -3.194 111.347 114.554 -0.022 0.000 6.387 196 T HA -0.340 4.010 4.350 -0.000 0.000 0.290 196 T C 1.183 175.923 174.700 0.067 0.000 1.901 196 T CA 1.423 63.539 62.100 0.027 0.000 3.035 196 T CB -2.367 66.528 68.868 0.045 0.000 1.917 196 T HN 0.418 nan 8.240 nan 0.000 1.121 197 R N -0.193 120.342 120.500 0.058 0.000 2.140 197 R HA 0.469 4.809 4.340 -0.000 0.000 0.213 197 R C 0.943 177.330 176.300 0.145 0.000 1.059 197 R CA 0.823 56.980 56.100 0.095 0.000 1.000 197 R CB 0.124 30.468 30.300 0.073 0.000 0.910 197 R HN 0.532 nan 8.270 nan 0.000 0.455 198 L N 0.002 121.301 121.223 0.126 0.000 2.301 198 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 198 L C -0.913 176.134 176.870 0.296 0.000 1.016 198 L CA -1.270 53.687 54.840 0.194 0.000 0.821 198 L CB 1.917 44.077 42.059 0.169 0.000 1.346 198 L HN -0.065 nan 8.230 nan 0.000 0.429 199 F N 0.021 120.087 119.950 0.193 0.000 2.668 199 F HA 0.807 5.334 4.527 -0.000 0.000 0.309 199 F C -1.833 174.145 175.800 0.296 0.000 1.117 199 F CA -0.923 57.227 58.000 0.251 0.000 0.951 199 F CB 1.433 40.474 39.000 0.069 0.000 1.323 199 F HN 0.148 nan 8.300 nan 0.000 0.451 200 V N 1.828 121.905 119.914 0.271 0.000 3.001 200 V HA 0.885 5.004 4.120 -0.000 0.000 0.314 200 V C -1.166 174.963 176.094 0.058 0.000 1.099 200 V CA 0.046 62.256 62.300 -0.150 0.000 0.989 200 V CB 2.392 33.756 31.823 -0.766 0.000 1.040 200 V HN 1.315 nan 8.190 nan 0.000 0.434 201 S N 2.975 118.705 115.700 0.050 0.000 2.540 201 S HA 0.851 5.321 4.470 -0.000 0.000 0.275 201 S C -0.462 174.216 174.600 0.130 0.000 1.123 201 S CA -0.165 58.166 58.200 0.218 0.000 0.907 201 S CB 1.662 65.183 63.200 0.535 0.000 1.081 201 S HN 1.370 nan 8.310 nan 0.000 0.476 202 G N 0.417 109.238 108.800 0.035 0.000 2.388 202 G HA2 0.827 4.787 3.960 -0.000 0.000 0.330 202 G HA3 0.827 4.787 3.960 -0.000 0.000 0.330 202 G C -0.505 174.312 174.900 -0.138 0.000 1.142 202 G CA -0.555 44.537 45.100 -0.013 0.000 0.908 202 G HN 1.329 nan 8.290 nan 0.000 0.473 203 A N 0.261 122.973 122.820 -0.180 0.000 2.583 203 A HA 0.535 4.855 4.320 -0.000 0.000 0.289 203 A C 0.525 178.054 177.584 -0.093 0.000 1.151 203 A CA -0.405 51.478 52.037 -0.257 0.000 0.695 203 A CB 0.650 19.229 19.000 -0.702 0.000 1.290 203 A HN 0.905 nan 8.150 nan 0.000 0.419 204 C N 0.866 120.129 119.300 -0.062 0.000 2.546 204 C HA 0.073 4.533 4.460 -0.000 0.000 0.275 204 C C 1.265 176.269 174.990 0.023 0.000 1.393 204 C CA 0.962 59.974 59.018 -0.009 0.000 1.703 204 C CB -2.026 25.717 27.740 0.006 0.000 1.710 204 C HN 0.835 nan 8.230 nan 0.000 0.581 205 D N -0.191 120.237 120.400 0.048 0.000 2.349 205 D HA 0.258 4.897 4.640 -0.000 0.000 0.214 205 D C 1.191 177.546 176.300 0.092 0.000 1.063 205 D CA 0.778 54.828 54.000 0.084 0.000 0.847 205 D CB -0.259 40.621 40.800 0.134 0.000 0.933 205 D HN 0.273 nan 8.370 nan 0.000 0.513 206 A N -0.431 122.440 122.820 0.085 0.000 2.969 206 A HA -0.085 4.235 4.320 -0.000 0.000 0.252 206 A C 0.559 178.240 177.584 0.161 0.000 1.377 206 A CA 0.766 52.870 52.037 0.113 0.000 0.859 206 A CB -2.415 16.658 19.000 0.122 0.000 1.077 206 A HN 0.897 nan 8.150 nan 0.000 0.671 207 S N -1.264 114.533 115.700 0.162 0.000 2.568 207 S HA 0.928 5.398 4.470 -0.000 0.000 0.293 207 S C -0.320 174.407 174.600 0.211 0.000 1.089 207 S CA 0.119 58.423 58.200 0.172 0.000 0.945 207 S CB 2.102 65.381 63.200 0.132 0.000 1.077 207 S HN 2.072 nan 8.310 nan 0.000 0.485 208 A N 2.105 125.007 122.820 0.136 0.000 2.318 208 A HA 0.778 5.098 4.320 -0.000 0.000 0.324 208 A C -0.531 177.089 177.584 0.060 0.000 1.170 208 A CA -0.851 51.232 52.037 0.076 0.000 0.810 208 A CB 0.874 19.825 19.000 -0.081 0.000 1.198 208 A HN 0.803 nan 8.150 nan 0.000 0.484 209 K N 1.391 121.740 120.400 -0.085 0.000 2.345 209 K HA 0.481 4.801 4.320 -0.000 0.000 0.255 209 K C -1.358 174.875 176.600 -0.612 0.000 0.934 209 K CA -0.720 55.291 56.287 -0.461 0.000 0.801 209 K CB 2.283 34.188 32.500 -0.991 0.000 1.137 209 K HN 0.558 nan 8.250 nan 0.000 0.424 210 L N 3.536 124.484 121.223 -0.459 0.000 2.276 210 L HA 0.440 4.780 4.340 -0.000 0.000 0.286 210 L C -1.680 174.869 176.870 -0.535 0.000 1.061 210 L CA 0.086 54.734 54.840 -0.320 0.000 0.807 210 L CB 0.207 42.293 42.059 0.046 0.000 1.177 210 L HN 0.504 nan 8.230 nan 0.000 0.429 211 W N 3.641 124.661 121.300 -0.466 0.000 2.736 211 W HA 0.412 5.072 4.660 -0.000 0.000 0.335 211 W C -0.382 176.011 176.519 -0.210 0.000 1.059 211 W CA -0.630 56.450 57.345 -0.442 0.000 1.226 211 W CB 1.089 29.942 29.460 -1.012 0.000 1.416 211 W HN 0.426 nan 8.180 nan 0.000 0.505 212 D N 1.586 122.163 120.400 0.295 0.000 2.280 212 D HA 0.164 4.804 4.640 -0.000 0.000 0.243 212 D C 0.754 177.325 176.300 0.452 0.000 1.129 212 D CA -0.002 54.169 54.000 0.286 0.000 0.848 212 D CB 2.182 43.114 40.800 0.220 0.000 1.107 212 D HN 0.210 nan 8.370 nan 0.000 0.471 213 V N 5.431 125.586 119.914 0.402 0.000 2.244 213 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 213 V C 2.606 178.915 176.094 0.359 0.000 1.042 213 V CA 1.174 63.759 62.300 0.474 0.000 1.006 213 V CB -0.513 31.501 31.823 0.318 0.000 0.641 213 V HN 0.601 nan 8.190 nan 0.000 0.446 214 R N 0.408 121.046 120.500 0.230 0.000 2.120 214 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 214 R C 2.113 178.494 176.300 0.136 0.000 1.123 214 R CA 2.220 58.412 56.100 0.154 0.000 0.975 214 R CB -0.176 30.192 30.300 0.115 0.000 0.866 214 R HN 0.666 nan 8.270 nan 0.000 0.446 215 E N -1.254 119.044 120.200 0.165 0.000 2.250 215 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 215 E C 0.537 177.208 176.600 0.118 0.000 0.986 215 E CA 0.792 57.268 56.400 0.125 0.000 0.849 215 E CB 0.159 29.932 29.700 0.122 0.000 0.797 215 E HN 0.564 nan 8.360 nan 0.000 0.482 216 G N 1.318 110.246 108.800 0.214 0.000 2.137 216 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.237 216 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.237 216 G C 0.032 175.003 174.900 0.118 0.000 1.002 216 G CA 0.756 45.877 45.100 0.036 0.000 0.702 216 G HN 0.279 nan 8.290 nan 0.000 0.515 217 M N -1.194 118.637 119.600 0.386 0.000 2.622 217 M HA 0.679 5.159 4.480 -0.000 0.000 0.276 217 M C -0.105 176.455 176.300 0.434 0.000 1.265 217 M CA -1.529 54.015 55.300 0.407 0.000 0.850 217 M CB 0.916 33.621 32.600 0.174 0.000 1.720 217 M HN 0.591 nan 8.290 nan 0.000 0.465 218 C N 3.125 122.551 119.300 0.211 0.000 2.629 218 C HA 0.428 4.888 4.460 -0.000 0.000 0.410 218 C C 1.718 176.577 174.990 -0.219 0.000 1.339 218 C CA -0.130 58.677 59.018 -0.352 0.000 1.810 218 C CB -0.029 27.239 27.740 -0.787 0.000 2.549 218 C HN 0.896 nan 8.230 nan 0.000 0.589 219 R N 2.738 123.106 120.500 -0.220 0.000 2.090 219 R HA 0.162 4.502 4.340 -0.000 0.000 0.219 219 R C 0.346 176.525 176.300 -0.202 0.000 1.100 219 R CA 0.866 56.888 56.100 -0.132 0.000 0.991 219 R CB -0.181 30.091 30.300 -0.047 0.000 0.893 219 R HN 0.781 nan 8.270 nan 0.000 0.443 220 Q N -0.944 118.677 119.800 -0.298 0.000 2.482 220 Q HA 0.379 4.719 4.340 -0.000 0.000 0.286 220 Q C -1.386 174.304 176.000 -0.517 0.000 1.007 220 Q CA -0.449 55.102 55.803 -0.420 0.000 0.801 220 Q CB 2.865 31.294 28.738 -0.515 0.000 1.455 220 Q HN -0.196 nan 8.270 nan 0.000 0.398 221 T N 1.631 115.839 114.554 -0.576 0.000 2.864 221 T HA 0.531 4.881 4.350 -0.000 0.000 0.299 221 T C -1.214 173.224 174.700 -0.438 0.000 1.011 221 T CA -0.409 61.442 62.100 -0.415 0.000 0.975 221 T CB 0.103 68.789 68.868 -0.303 0.000 0.962 221 T HN 0.231 nan 8.240 nan 0.000 0.448 222 F N 2.488 122.311 119.950 -0.211 0.000 2.379 222 F HA 0.665 5.192 4.527 -0.000 0.000 0.332 222 F C 1.309 177.022 175.800 -0.146 0.000 1.096 222 F CA -0.581 57.273 58.000 -0.244 0.000 1.105 222 F CB 1.292 39.903 39.000 -0.648 0.000 1.189 222 F HN 0.458 nan 8.300 nan 0.000 0.515 223 T N -1.797 112.863 114.554 0.177 0.000 2.843 223 T HA 0.758 5.108 4.350 -0.000 0.000 0.302 223 T C 0.050 174.918 174.700 0.279 0.000 1.232 223 T CA -0.273 61.946 62.100 0.198 0.000 1.009 223 T CB 1.786 70.714 68.868 0.101 0.000 1.254 223 T HN 0.882 nan 8.240 nan 0.000 0.504 224 G N -0.342 108.586 108.800 0.213 0.000 3.859 224 G HA2 0.042 4.002 3.960 -0.000 0.000 0.198 224 G HA3 0.042 4.002 3.960 -0.000 0.000 0.198 224 G C -0.145 174.781 174.900 0.043 0.000 0.972 224 G CA -0.530 44.628 45.100 0.096 0.000 0.882 224 G HN 0.894 nan 8.290 nan 0.000 0.364 225 H N 2.021 121.183 119.070 0.153 0.000 2.707 225 H HA 0.250 4.806 4.556 -0.000 0.000 0.359 225 H C 0.990 176.364 175.328 0.077 0.000 1.113 225 H CA 1.008 57.117 56.048 0.101 0.000 1.422 225 H CB 1.458 31.292 29.762 0.120 0.000 1.443 225 H HN 0.533 nan 8.280 nan 0.000 0.591 226 E N 0.942 121.251 120.200 0.182 0.000 2.481 226 E HA 0.108 4.458 4.350 -0.000 0.000 0.198 226 E C 0.052 176.712 176.600 0.100 0.000 1.027 226 E CA -0.118 56.349 56.400 0.111 0.000 0.900 226 E CB 0.609 30.352 29.700 0.073 0.000 0.993 226 E HN 0.119 nan 8.360 nan 0.000 0.482 227 S N 0.802 116.574 115.700 0.120 0.000 2.677 227 S HA 0.308 4.778 4.470 -0.000 0.000 0.304 227 S C -0.911 173.701 174.600 0.020 0.000 1.108 227 S CA -0.742 57.495 58.200 0.061 0.000 0.944 227 S CB 1.346 64.574 63.200 0.046 0.000 1.127 227 S HN 0.027 nan 8.310 nan 0.000 0.511 228 D N 1.582 121.978 120.400 -0.008 0.000 2.525 228 D HA 0.092 4.732 4.640 -0.000 0.000 0.235 228 D C -0.227 176.008 176.300 -0.108 0.000 1.137 228 D CA 0.798 54.777 54.000 -0.035 0.000 0.868 228 D CB 0.131 40.915 40.800 -0.028 0.000 1.180 228 D HN 0.297 nan 8.370 nan 0.000 0.465 229 I N 2.944 123.449 120.570 -0.108 0.000 2.325 229 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 229 I C 1.150 177.210 176.117 -0.095 0.000 1.019 229 I CA -0.360 60.844 61.300 -0.161 0.000 1.302 229 I CB 0.766 38.718 38.000 -0.081 0.000 1.401 229 I HN 0.199 nan 8.210 nan 0.000 0.485 230 N N 5.007 123.647 118.700 -0.100 0.000 2.322 230 N HA 0.261 5.001 4.740 -0.000 0.000 0.181 230 N C -0.074 175.408 175.510 -0.047 0.000 1.088 230 N CA 0.153 53.163 53.050 -0.067 0.000 0.885 230 N CB 1.113 39.555 38.487 -0.075 0.000 1.013 230 N HN 0.642 nan 8.380 nan 0.000 0.472 231 A N 0.285 123.080 122.820 -0.041 0.000 2.589 231 A HA 0.736 5.056 4.320 -0.000 0.000 0.296 231 A C -1.533 176.065 177.584 0.024 0.000 1.062 231 A CA -0.505 51.525 52.037 -0.011 0.000 0.686 231 A CB 1.526 20.510 19.000 -0.026 0.000 1.282 231 A HN 0.059 nan 8.150 nan 0.000 0.404 232 I N 0.206 120.805 120.570 0.048 0.000 2.827 232 I HA 0.668 4.838 4.170 -0.000 0.000 0.298 232 I C -1.538 174.647 176.117 0.113 0.000 1.235 232 I CA -0.395 60.956 61.300 0.085 0.000 1.021 232 I CB 2.070 40.068 38.000 -0.002 0.000 1.259 232 I HN 0.927 nan 8.210 nan 0.000 0.427 233 C N 6.246 125.662 119.300 0.192 0.000 2.701 233 C HA 0.524 4.984 4.460 -0.000 0.000 0.336 233 C C -0.754 174.488 174.990 0.420 0.000 1.123 233 C CA -0.639 58.546 59.018 0.278 0.000 1.326 233 C CB 0.931 28.826 27.740 0.258 0.000 1.833 233 C HN 0.652 nan 8.230 nan 0.000 0.473 234 F N 3.588 123.746 119.950 0.346 0.000 2.459 234 F HA 0.444 4.971 4.527 -0.000 0.000 0.346 234 F C 0.154 176.187 175.800 0.388 0.000 1.128 234 F CA 0.220 58.440 58.000 0.367 0.000 1.268 234 F CB 0.572 39.707 39.000 0.226 0.000 1.161 234 F HN 0.620 nan 8.300 nan 0.000 0.583 235 F N 6.199 126.393 119.950 0.406 0.000 2.384 235 F HA 0.345 4.872 4.527 -0.000 0.000 0.338 235 F C -1.602 174.207 175.800 0.016 0.000 1.103 235 F CA -2.504 55.420 58.000 -0.126 0.000 1.157 235 F CB 0.896 39.755 39.000 -0.236 0.000 1.167 235 F HN 0.333 nan 8.300 nan 0.000 0.529 236 P HA -0.286 nan 4.420 nan 0.000 0.219 236 P C 0.569 177.678 177.300 -0.318 0.000 1.153 236 P CA 2.052 64.793 63.100 -0.598 0.000 0.865 236 P CB -0.061 31.158 31.700 -0.802 0.000 0.788 237 N N -2.033 116.533 118.700 -0.222 0.000 2.336 237 N HA 0.078 4.818 4.740 -0.000 0.000 0.189 237 N C 1.227 176.829 175.510 0.153 0.000 1.113 237 N CA 0.821 53.907 53.050 0.061 0.000 0.858 237 N CB -0.907 37.701 38.487 0.201 0.000 0.970 237 N HN 0.182 nan 8.380 nan 0.000 0.471 238 G N 0.407 109.341 108.800 0.224 0.000 2.184 238 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.264 238 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.264 238 G C 0.707 175.875 174.900 0.447 0.000 0.975 238 G CA 0.447 45.688 45.100 0.236 0.000 0.642 238 G HN 0.472 nan 8.290 nan 0.000 0.536 239 N N 0.654 119.594 118.700 0.399 0.000 2.280 239 N HA 0.510 5.250 4.740 -0.000 0.000 0.192 239 N C 0.872 176.532 175.510 0.250 0.000 1.109 239 N CA 1.163 54.393 53.050 0.299 0.000 0.855 239 N CB 0.573 39.172 38.487 0.185 0.000 0.974 239 N HN 1.090 nan 8.380 nan 0.000 0.482 240 A N 0.045 123.048 122.820 0.306 0.000 2.529 240 A HA 0.789 5.109 4.320 -0.000 0.000 0.296 240 A C -1.663 176.038 177.584 0.194 0.000 1.205 240 A CA -0.704 51.382 52.037 0.083 0.000 0.671 240 A CB 0.998 19.898 19.000 -0.166 0.000 1.301 240 A HN 0.092 nan 8.150 nan 0.000 0.450 241 F N -3.323 116.620 119.950 -0.011 0.000 2.770 241 F HA 0.835 5.362 4.527 -0.000 0.000 0.313 241 F C -0.529 175.390 175.800 0.198 0.000 1.154 241 F CA -0.588 57.433 58.000 0.035 0.000 0.923 241 F CB 0.913 39.656 39.000 -0.428 0.000 1.301 241 F HN 1.238 nan 8.300 nan 0.000 0.449 242 A N 0.862 123.978 122.820 0.492 0.000 2.356 242 A HA 0.933 5.253 4.320 -0.000 0.000 0.323 242 A C -0.634 177.161 177.584 0.352 0.000 1.119 242 A CA -0.264 51.933 52.037 0.267 0.000 0.790 242 A CB 1.354 20.365 19.000 0.019 0.000 1.273 242 A HN 1.367 nan 8.150 nan 0.000 0.452 243 T N -1.402 113.335 114.554 0.306 0.000 2.906 243 T HA 0.804 5.154 4.350 -0.000 0.000 0.295 243 T C -0.155 174.645 174.700 0.168 0.000 1.061 243 T CA -0.186 62.101 62.100 0.312 0.000 1.000 243 T CB 1.864 71.077 68.868 0.574 0.000 1.103 243 T HN 1.583 nan 8.240 nan 0.000 0.486 244 G N 0.524 109.341 108.800 0.028 0.000 2.591 244 G HA2 0.666 4.626 3.960 -0.000 0.000 0.306 244 G HA3 0.666 4.626 3.960 -0.000 0.000 0.306 244 G C -0.810 173.990 174.900 -0.166 0.000 1.334 244 G CA -0.718 44.348 45.100 -0.058 0.000 0.981 244 G HN 1.206 nan 8.290 nan 0.000 0.491 245 S N 0.227 115.819 115.700 -0.180 0.000 2.720 245 S HA 0.462 4.932 4.470 -0.000 0.000 0.287 245 S C -0.099 174.452 174.600 -0.082 0.000 1.168 245 S CA -0.728 57.339 58.200 -0.221 0.000 0.832 245 S CB 1.929 64.821 63.200 -0.513 0.000 1.166 245 S HN 0.285 nan 8.310 nan 0.000 0.493 246 D N 1.314 121.675 120.400 -0.065 0.000 2.309 246 D HA -0.046 4.594 4.640 -0.000 0.000 0.212 246 D C 0.932 177.251 176.300 0.031 0.000 0.968 246 D CA 1.362 55.355 54.000 -0.011 0.000 0.882 246 D CB -0.339 40.454 40.800 -0.012 0.000 0.918 246 D HN 0.762 nan 8.370 nan 0.000 0.503 247 D N -0.525 119.907 120.400 0.054 0.000 2.324 247 D HA 0.150 4.790 4.640 -0.000 0.000 0.235 247 D C 0.966 177.334 176.300 0.114 0.000 1.095 247 D CA 0.610 54.668 54.000 0.097 0.000 0.871 247 D CB -0.267 40.621 40.800 0.146 0.000 0.906 247 D HN 0.017 nan 8.370 nan 0.000 0.522 248 A N -0.848 122.044 122.820 0.120 0.000 2.861 248 A HA -0.162 4.158 4.320 -0.000 0.000 0.261 248 A C 0.805 178.508 177.584 0.199 0.000 1.351 248 A CA 1.456 53.602 52.037 0.182 0.000 0.904 248 A CB -2.737 16.368 19.000 0.175 0.000 1.076 248 A HN 0.824 nan 8.150 nan 0.000 0.729 249 T N -3.437 111.211 114.554 0.156 0.000 2.924 249 T HA 0.687 5.037 4.350 -0.000 0.000 0.291 249 T C -0.235 174.544 174.700 0.131 0.000 1.045 249 T CA -0.304 61.861 62.100 0.109 0.000 1.015 249 T CB 2.204 71.104 68.868 0.054 0.000 1.103 249 T HN 0.928 nan 8.240 nan 0.000 0.496 250 C N 1.184 120.495 119.300 0.018 0.000 2.493 250 C HA 0.831 5.291 4.460 -0.000 0.000 0.326 250 C C 0.057 175.075 174.990 0.047 0.000 1.200 250 C CA -0.769 58.267 59.018 0.031 0.000 1.739 250 C CB 1.096 28.734 27.740 -0.171 0.000 2.300 250 C HN 0.949 nan 8.230 nan 0.000 0.500 251 R N 1.548 122.067 120.500 0.032 0.000 2.621 251 R HA 0.580 4.920 4.340 -0.000 0.000 0.284 251 R C -1.569 174.575 176.300 -0.260 0.000 0.998 251 R CA -0.802 55.148 56.100 -0.251 0.000 0.895 251 R CB 1.765 31.699 30.300 -0.611 0.000 1.195 251 R HN 0.478 nan 8.270 nan 0.000 0.450 252 L N 3.761 124.804 121.223 -0.299 0.000 2.257 252 L HA 0.459 4.799 4.340 -0.000 0.000 0.290 252 L C -1.461 175.081 176.870 -0.546 0.000 1.044 252 L CA 0.006 54.708 54.840 -0.229 0.000 0.810 252 L CB 0.309 42.361 42.059 -0.012 0.000 1.193 252 L HN 0.427 nan 8.230 nan 0.000 0.425 253 F N 3.600 123.186 119.950 -0.606 0.000 2.436 253 F HA 0.365 4.892 4.527 -0.000 0.000 0.340 253 F C 0.452 175.869 175.800 -0.639 0.000 1.113 253 F CA -0.513 57.032 58.000 -0.758 0.000 1.022 253 F CB 1.340 39.453 39.000 -1.479 0.000 1.128 253 F HN 0.446 nan 8.300 nan 0.000 0.466 254 D N 3.530 123.856 120.400 -0.123 0.000 2.233 254 D HA 0.157 4.796 4.640 -0.000 0.000 0.240 254 D C 0.824 177.192 176.300 0.113 0.000 1.074 254 D CA -0.339 53.633 54.000 -0.047 0.000 0.838 254 D CB 1.563 42.343 40.800 -0.033 0.000 1.124 254 D HN 0.354 nan 8.370 nan 0.000 0.475 255 L N 4.566 125.880 121.223 0.153 0.000 1.989 255 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 255 L C 2.428 179.445 176.870 0.246 0.000 1.071 255 L CA 1.688 56.714 54.840 0.309 0.000 0.749 255 L CB -0.715 41.527 42.059 0.304 0.000 0.890 255 L HN 0.427 nan 8.230 nan 0.000 0.431 256 R N -0.575 120.018 120.500 0.155 0.000 2.096 256 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 256 R C 2.159 178.512 176.300 0.088 0.000 1.127 256 R CA 1.307 57.470 56.100 0.105 0.000 0.968 256 R CB -0.931 29.414 30.300 0.075 0.000 0.861 256 R HN 0.384 nan 8.270 nan 0.000 0.440 257 A N 0.329 123.206 122.820 0.095 0.000 2.119 257 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 257 A C 0.534 178.182 177.584 0.105 0.000 1.152 257 A CA 0.817 52.899 52.037 0.074 0.000 0.708 257 A CB -0.204 18.824 19.000 0.047 0.000 0.805 257 A HN 0.409 nan 8.150 nan 0.000 0.460 258 D N -1.356 119.163 120.400 0.198 0.000 2.882 258 D HA -0.199 4.441 4.640 -0.000 0.000 0.229 258 D C 0.164 176.604 176.300 0.234 0.000 1.167 258 D CA 1.646 55.749 54.000 0.173 0.000 0.759 258 D CB -1.313 39.440 40.800 -0.078 0.000 1.088 258 D HN 0.878 nan 8.370 nan 0.000 0.425 259 Q N -1.482 118.534 119.800 0.361 0.000 2.633 259 Q HA 0.329 4.669 4.340 -0.000 0.000 0.289 259 Q C -1.039 175.092 176.000 0.218 0.000 0.940 259 Q CA -1.244 54.760 55.803 0.336 0.000 0.785 259 Q CB 0.595 29.410 28.738 0.127 0.000 1.467 259 Q HN 0.266 nan 8.270 nan 0.000 0.401 260 E N 1.329 121.530 120.200 0.001 0.000 2.384 260 E HA 0.094 4.444 4.350 -0.000 0.000 0.266 260 E C -0.119 176.308 176.600 -0.289 0.000 1.012 260 E CA -0.220 55.898 56.400 -0.470 0.000 0.901 260 E CB 0.707 29.942 29.700 -0.775 0.000 0.967 260 E HN 0.617 nan 8.360 nan 0.000 0.435 261 L N 1.429 122.462 121.223 -0.317 0.000 2.463 261 L HA 0.265 4.604 4.340 -0.000 0.000 0.219 261 L C 0.449 177.159 176.870 -0.267 0.000 1.088 261 L CA 0.159 54.862 54.840 -0.228 0.000 0.849 261 L CB 0.188 42.133 42.059 -0.191 0.000 1.012 261 L HN 0.714 nan 8.230 nan 0.000 0.468 262 M N -1.340 118.037 119.600 -0.371 0.000 2.605 262 M HA 0.311 4.791 4.480 -0.000 0.000 0.281 262 M C -1.171 174.748 176.300 -0.636 0.000 1.166 262 M CA -0.122 54.891 55.300 -0.478 0.000 0.875 262 M CB 2.100 34.400 32.600 -0.500 0.000 1.732 262 M HN -0.203 nan 8.290 nan 0.000 0.504 263 T N 1.934 116.060 114.554 -0.715 0.000 2.893 263 T HA 0.806 5.156 4.350 -0.000 0.000 0.291 263 T C -2.063 172.124 174.700 -0.856 0.000 1.028 263 T CA -0.198 61.522 62.100 -0.634 0.000 0.995 263 T CB 0.735 69.368 68.868 -0.392 0.000 1.051 263 T HN 0.493 nan 8.240 nan 0.000 0.470 264 Y N 2.758 122.782 120.300 -0.461 0.000 2.338 264 Y HA 0.606 5.156 4.550 -0.000 0.000 0.328 264 Y C 0.528 175.995 175.900 -0.721 0.000 0.965 264 Y CA -0.661 56.950 58.100 -0.813 0.000 1.208 264 Y CB 1.692 39.301 38.460 -1.419 0.000 1.132 264 Y HN 0.801 nan 8.280 nan 0.000 0.469 265 S N 1.589 117.136 115.700 -0.256 0.000 2.588 265 S HA 0.584 5.054 4.470 -0.000 0.000 0.269 265 S C -1.991 172.825 174.600 0.359 0.000 1.157 265 S CA -0.846 57.410 58.200 0.093 0.000 0.824 265 S CB 2.622 65.844 63.200 0.036 0.000 1.126 265 S HN 0.742 nan 8.310 nan 0.000 0.464 266 H N -0.116 119.118 119.070 0.274 0.000 2.974 266 H HA 0.328 4.884 4.556 -0.000 0.000 0.366 266 H C -0.334 175.069 175.328 0.124 0.000 1.155 266 H CA -0.434 55.739 56.048 0.208 0.000 1.186 266 H CB 2.173 32.074 29.762 0.231 0.000 1.799 266 H HN 0.832 nan 8.280 nan 0.000 0.541 267 D N 2.160 122.493 120.400 -0.112 0.000 2.182 267 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 267 D C 0.754 177.117 176.300 0.106 0.000 0.986 267 D CA 1.125 55.119 54.000 -0.010 0.000 0.847 267 D CB 0.311 41.059 40.800 -0.086 0.000 0.942 267 D HN 0.505 nan 8.370 nan 0.000 0.467 268 N N 0.041 118.895 118.700 0.257 0.000 2.512 268 N HA 0.040 4.780 4.740 -0.000 0.000 0.183 268 N C 0.324 175.900 175.510 0.110 0.000 1.073 268 N CA 0.270 53.433 53.050 0.189 0.000 0.911 268 N CB 0.307 38.923 38.487 0.215 0.000 0.964 268 N HN 0.193 nan 8.380 nan 0.000 0.447 269 I N 1.672 122.326 120.570 0.141 0.000 2.315 269 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 269 I C 0.688 176.858 176.117 0.089 0.000 1.006 269 I CA -0.164 61.175 61.300 0.064 0.000 1.265 269 I CB 0.964 39.034 38.000 0.116 0.000 1.387 269 I HN 0.111 nan 8.210 nan 0.000 0.475 270 I N 1.565 122.169 120.570 0.057 0.000 4.338 270 I HA 0.327 4.497 4.170 -0.000 0.000 0.329 270 I C 0.071 176.237 176.117 0.081 0.000 1.378 270 I CA -0.151 61.191 61.300 0.070 0.000 1.170 270 I CB 0.354 38.380 38.000 0.044 0.000 1.206 270 I HN 0.372 nan 8.210 nan 0.000 0.432 271 C N 2.159 121.528 119.300 0.114 0.000 2.358 271 C HA 0.777 5.237 4.460 -0.000 0.000 0.354 271 C C 1.327 176.438 174.990 0.203 0.000 1.183 271 C CA -0.428 58.668 59.018 0.130 0.000 2.150 271 C CB 1.055 28.866 27.740 0.118 0.000 2.361 271 C HN 0.547 nan 8.230 nan 0.000 0.535 272 G N 0.935 109.798 108.800 0.104 0.000 2.491 272 G HA2 0.456 4.416 3.960 -0.000 0.000 0.242 272 G HA3 0.456 4.416 3.960 -0.000 0.000 0.242 272 G C -0.473 174.430 174.900 0.006 0.000 1.266 272 G CA -0.327 44.807 45.100 0.055 0.000 0.844 272 G HN 0.708 nan 8.290 nan 0.000 0.571 273 I N 1.177 121.688 120.570 -0.099 0.000 2.342 273 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 273 I C 1.248 177.247 176.117 -0.196 0.000 1.010 273 I CA -0.239 60.870 61.300 -0.318 0.000 1.308 273 I CB 1.765 39.558 38.000 -0.345 0.000 1.400 273 I HN 0.645 nan 8.210 nan 0.000 0.488 274 T N -0.180 114.262 114.554 -0.187 0.000 3.091 274 T HA 0.208 4.558 4.350 -0.000 0.000 0.277 274 T C 0.234 174.885 174.700 -0.081 0.000 0.996 274 T CA -0.415 61.619 62.100 -0.109 0.000 0.897 274 T CB 0.242 69.059 68.868 -0.085 0.000 1.109 274 T HN 0.441 nan 8.240 nan 0.000 0.534 275 S N 0.899 116.532 115.700 -0.111 0.000 2.592 275 S HA 0.626 5.096 4.470 -0.000 0.000 0.275 275 S C -1.266 173.287 174.600 -0.077 0.000 1.169 275 S CA -0.467 57.700 58.200 -0.055 0.000 0.958 275 S CB 1.378 64.569 63.200 -0.015 0.000 1.095 275 S HN 0.891 nan 8.310 nan 0.000 0.471 276 V N 1.471 121.359 119.914 -0.044 0.000 2.841 276 V HA 1.017 5.137 4.120 -0.000 0.000 0.310 276 V C -0.381 175.689 176.094 -0.039 0.000 1.090 276 V CA -0.477 61.776 62.300 -0.078 0.000 0.930 276 V CB 1.622 33.378 31.823 -0.112 0.000 1.014 276 V HN 0.739 nan 8.190 nan 0.000 0.425 277 S N 2.651 118.301 115.700 -0.085 0.000 2.535 277 S HA 0.781 5.251 4.470 -0.000 0.000 0.272 277 S C -1.304 173.263 174.600 -0.056 0.000 1.149 277 S CA -0.373 57.831 58.200 0.007 0.000 0.888 277 S CB 1.464 64.727 63.200 0.104 0.000 1.110 277 S HN 0.668 nan 8.310 nan 0.000 0.463 278 F N 2.335 122.350 119.950 0.108 0.000 2.399 278 F HA 0.527 5.054 4.527 -0.000 0.000 0.328 278 F C 1.302 177.136 175.800 0.057 0.000 1.084 278 F CA -0.302 57.754 58.000 0.092 0.000 1.053 278 F CB 1.320 40.379 39.000 0.099 0.000 1.209 278 F HN 0.589 nan 8.300 nan 0.000 0.502 279 S N 1.284 117.160 115.700 0.293 0.000 2.655 279 S HA 0.212 4.682 4.470 -0.000 0.000 0.265 279 S C 1.248 175.907 174.600 0.099 0.000 1.240 279 S CA -0.708 57.583 58.200 0.150 0.000 0.986 279 S CB 0.993 64.266 63.200 0.123 0.000 0.985 279 S HN 0.768 nan 8.310 nan 0.000 0.562 280 K N 0.612 121.031 120.400 0.032 0.000 2.044 280 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 280 K C 2.231 178.792 176.600 -0.064 0.000 1.049 280 K CA 1.993 58.266 56.287 -0.023 0.000 0.927 280 K CB -0.659 31.824 32.500 -0.028 0.000 0.713 280 K HN 0.797 nan 8.250 nan 0.000 0.443 281 S N -1.453 114.234 115.700 -0.021 0.000 2.489 281 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 281 S C 1.377 175.961 174.600 -0.028 0.000 0.995 281 S CA 0.797 58.983 58.200 -0.024 0.000 0.934 281 S CB 0.249 63.469 63.200 0.032 0.000 0.771 281 S HN 0.595 nan 8.310 nan 0.000 0.522 282 G N 1.509 110.321 108.800 0.021 0.000 2.176 282 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.253 282 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.253 282 G C 0.837 175.966 174.900 0.381 0.000 0.979 282 G CA 0.449 45.634 45.100 0.143 0.000 0.641 282 G HN 0.577 nan 8.290 nan 0.000 0.530 283 R N 0.083 120.731 120.500 0.247 0.000 2.115 283 R HA 0.255 4.595 4.340 -0.000 0.000 0.230 283 R C 1.115 177.557 176.300 0.236 0.000 1.111 283 R CA 1.173 57.406 56.100 0.221 0.000 0.976 283 R CB -0.212 30.173 30.300 0.142 0.000 0.870 283 R HN 0.470 nan 8.270 nan 0.000 0.445 284 L N 1.024 122.391 121.223 0.240 0.000 2.329 284 L HA 0.438 4.778 4.340 -0.000 0.000 0.279 284 L C -1.090 175.894 176.870 0.189 0.000 1.014 284 L CA -1.332 53.619 54.840 0.184 0.000 0.814 284 L CB 1.824 43.953 42.059 0.116 0.000 1.257 284 L HN 0.003 nan 8.230 nan 0.000 0.424 285 L N 4.203 125.454 121.223 0.048 0.000 2.342 285 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 285 L C -1.138 175.725 176.870 -0.012 0.000 0.997 285 L CA -0.248 54.483 54.840 -0.182 0.000 0.838 285 L CB 1.342 43.140 42.059 -0.434 0.000 1.224 285 L HN 0.322 nan 8.230 nan 0.000 0.416 286 L N 5.285 126.488 121.223 -0.033 0.000 2.289 286 L HA 0.844 5.184 4.340 -0.000 0.000 0.285 286 L C 0.176 177.067 176.870 0.035 0.000 1.049 286 L CA -0.161 54.699 54.840 0.032 0.000 0.804 286 L CB 1.397 43.466 42.059 0.016 0.000 1.195 286 L HN 0.743 nan 8.230 nan 0.000 0.428 287 A N 1.861 124.756 122.820 0.125 0.000 2.343 287 A HA 0.850 5.170 4.320 -0.000 0.000 0.316 287 A C -0.018 177.554 177.584 -0.019 0.000 1.104 287 A CA -0.314 51.731 52.037 0.014 0.000 0.768 287 A CB 1.284 20.331 19.000 0.078 0.000 1.213 287 A HN 0.718 nan 8.150 nan 0.000 0.456 288 G N 0.869 109.578 108.800 -0.151 0.000 2.372 288 G HA2 0.566 4.526 3.960 -0.000 0.000 0.323 288 G HA3 0.566 4.526 3.960 -0.000 0.000 0.323 288 G C -1.061 173.701 174.900 -0.230 0.000 1.152 288 G CA -0.223 44.851 45.100 -0.042 0.000 0.906 288 G HN 0.498 nan 8.290 nan 0.000 0.460 289 Y N 0.550 120.861 120.300 0.018 0.000 2.453 289 Y HA 0.261 4.811 4.550 -0.000 0.000 0.326 289 Y C 1.336 177.165 175.900 -0.118 0.000 1.186 289 Y CA -0.902 57.185 58.100 -0.021 0.000 1.200 289 Y CB 1.844 40.305 38.460 0.001 0.000 1.247 289 Y HN 0.623 nan 8.280 nan 0.000 0.482 290 D N 0.479 120.870 120.400 -0.014 0.000 2.311 290 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 290 D C 1.113 177.201 176.300 -0.354 0.000 0.972 290 D CA 1.569 55.451 54.000 -0.196 0.000 0.887 290 D CB 0.004 40.735 40.800 -0.116 0.000 0.915 290 D HN 0.666 nan 8.370 nan 0.000 0.497 291 D N -1.084 119.228 120.400 -0.146 0.000 2.328 291 D HA -0.107 4.533 4.640 -0.000 0.000 0.226 291 D C 0.259 176.636 176.300 0.129 0.000 1.066 291 D CA -0.123 53.844 54.000 -0.055 0.000 0.861 291 D CB -0.610 40.197 40.800 0.012 0.000 0.912 291 D HN 0.293 nan 8.370 nan 0.000 0.521 292 F N -1.168 118.860 119.950 0.130 0.000 2.746 292 F HA -0.234 4.293 4.527 -0.000 0.000 0.315 292 F C 0.240 176.124 175.800 0.140 0.000 0.666 292 F CA 0.048 58.150 58.000 0.170 0.000 1.381 292 F CB -2.187 36.965 39.000 0.253 0.000 1.739 292 F HN 0.023 nan 8.300 nan 0.000 0.322 293 N N -0.029 118.797 118.700 0.211 0.000 2.482 293 N HA 0.638 5.378 4.740 -0.000 0.000 0.279 293 N C -0.617 175.054 175.510 0.268 0.000 1.182 293 N CA -0.121 53.010 53.050 0.135 0.000 0.969 293 N CB 2.063 40.410 38.487 -0.233 0.000 1.201 293 N HN 0.235 nan 8.380 nan 0.000 0.523 294 C N 1.717 121.166 119.300 0.249 0.000 2.481 294 C HA 0.495 4.955 4.460 -0.000 0.000 0.324 294 C C -1.289 173.804 174.990 0.172 0.000 1.170 294 C CA -0.747 58.415 59.018 0.240 0.000 1.361 294 C CB -0.340 27.445 27.740 0.075 0.000 1.977 294 C HN 0.584 nan 8.230 nan 0.000 0.459 295 N N 3.444 122.283 118.700 0.231 0.000 2.361 295 N HA 0.570 5.310 4.740 -0.000 0.000 0.302 295 N C -0.942 174.481 175.510 -0.144 0.000 1.074 295 N CA -0.298 52.720 53.050 -0.053 0.000 0.850 295 N CB 2.232 40.611 38.487 -0.180 0.000 1.228 295 N HN 0.530 nan 8.380 nan 0.000 0.491 296 V N 2.073 121.820 119.914 -0.278 0.000 2.370 296 V HA 0.370 4.490 4.120 -0.000 0.000 0.279 296 V C -0.603 175.305 176.094 -0.310 0.000 1.029 296 V CA -0.694 61.494 62.300 -0.186 0.000 0.870 296 V CB 0.372 32.118 31.823 -0.128 0.000 0.984 296 V HN 0.524 nan 8.190 nan 0.000 0.451 297 W N 2.221 123.490 121.300 -0.052 0.000 2.469 297 W HA 0.429 5.089 4.660 -0.000 0.000 0.320 297 W C 0.225 176.721 176.519 -0.039 0.000 1.086 297 W CA -0.534 56.777 57.345 -0.056 0.000 1.211 297 W CB 0.988 30.322 29.460 -0.210 0.000 1.298 297 W HN 0.472 nan 8.180 nan 0.000 0.525 298 D N 2.422 122.987 120.400 0.275 0.000 2.352 298 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 298 D C 1.111 177.591 176.300 0.300 0.000 1.224 298 D CA 0.174 54.306 54.000 0.220 0.000 0.879 298 D CB 1.463 42.371 40.800 0.180 0.000 1.057 298 D HN 0.501 nan 8.370 nan 0.000 0.491 299 A N 4.679 127.645 122.820 0.242 0.000 1.986 299 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 299 A C 2.227 180.026 177.584 0.360 0.000 1.171 299 A CA 1.000 53.210 52.037 0.289 0.000 0.640 299 A CB -0.285 18.906 19.000 0.318 0.000 0.811 299 A HN 0.719 nan 8.150 nan 0.000 0.451 300 L N -1.148 120.220 121.223 0.242 0.000 2.049 300 L HA -0.098 4.242 4.340 -0.000 0.000 0.203 300 L C 2.381 179.339 176.870 0.148 0.000 1.074 300 L CA 1.451 56.389 54.840 0.163 0.000 0.749 300 L CB -0.380 41.750 42.059 0.118 0.000 0.907 300 L HN 0.303 nan 8.230 nan 0.000 0.439 301 K N 0.109 120.610 120.400 0.169 0.000 2.365 301 K HA 0.152 4.472 4.320 -0.000 0.000 0.197 301 K C 1.017 177.724 176.600 0.178 0.000 1.042 301 K CA 0.667 57.039 56.287 0.141 0.000 0.987 301 K CB 0.266 32.840 32.500 0.123 0.000 0.779 301 K HN 0.278 nan 8.250 nan 0.000 0.484 302 A N 2.185 125.192 122.820 0.312 0.000 2.872 302 A HA -0.162 4.158 4.320 -0.000 0.000 0.273 302 A C -0.636 177.239 177.584 0.485 0.000 1.442 302 A CA 1.143 53.405 52.037 0.375 0.000 0.801 302 A CB -1.705 17.268 19.000 -0.044 0.000 1.031 302 A HN 0.346 nan 8.150 nan 0.000 0.582 303 D N -0.660 120.019 120.400 0.465 0.000 2.350 303 D HA 0.428 5.068 4.640 -0.000 0.000 0.238 303 D C 0.322 176.772 176.300 0.250 0.000 0.989 303 D CA -0.634 53.587 54.000 0.367 0.000 0.921 303 D CB 0.743 41.653 40.800 0.184 0.000 1.297 303 D HN 0.365 nan 8.370 nan 0.000 0.490 304 R N 0.556 120.996 120.500 -0.099 0.000 2.401 304 R HA 0.307 4.647 4.340 -0.000 0.000 0.299 304 R C 0.357 176.521 176.300 -0.227 0.000 1.064 304 R CA -0.082 55.726 56.100 -0.487 0.000 1.000 304 R CB 1.058 30.951 30.300 -0.679 0.000 0.973 304 R HN 0.473 nan 8.270 nan 0.000 0.438 305 A N 2.593 125.298 122.820 -0.192 0.000 2.095 305 A HA 0.266 4.586 4.320 -0.000 0.000 0.212 305 A C 0.843 178.342 177.584 -0.142 0.000 1.162 305 A CA 1.060 53.035 52.037 -0.104 0.000 0.753 305 A CB 0.506 19.484 19.000 -0.036 0.000 0.840 305 A HN 0.794 nan 8.150 nan 0.000 0.468 306 G N -2.387 106.283 108.800 -0.216 0.000 2.428 306 G HA2 0.454 4.414 3.960 -0.000 0.000 0.304 306 G HA3 0.454 4.414 3.960 -0.000 0.000 0.304 306 G C -1.901 172.836 174.900 -0.273 0.000 1.303 306 G CA 0.002 44.975 45.100 -0.211 0.000 0.825 306 G HN 0.437 nan 8.290 nan 0.000 0.484 307 V N 0.776 120.533 119.914 -0.261 0.000 2.638 307 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 307 V C -0.370 175.577 176.094 -0.245 0.000 1.052 307 V CA -0.733 61.387 62.300 -0.300 0.000 0.885 307 V CB 1.677 33.216 31.823 -0.475 0.000 0.999 307 V HN 0.715 nan 8.190 nan 0.000 0.424 308 L N 5.143 126.226 121.223 -0.233 0.000 2.275 308 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 308 L C 0.813 177.418 176.870 -0.442 0.000 1.046 308 L CA 0.392 54.998 54.840 -0.390 0.000 0.805 308 L CB 1.264 43.089 42.059 -0.391 0.000 1.193 308 L HN 1.063 nan 8.230 nan 0.000 0.426 309 A N 3.272 125.685 122.820 -0.678 0.000 2.996 309 A HA -0.133 4.187 4.320 -0.000 0.000 0.257 309 A C 1.194 178.755 177.584 -0.037 0.000 1.394 309 A CA 0.896 52.681 52.037 -0.419 0.000 0.820 309 A CB -2.285 16.531 19.000 -0.308 0.000 1.054 309 A HN 1.897 nan 8.150 nan 0.000 0.619 310 G N -1.241 107.525 108.800 -0.056 0.000 2.352 310 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.295 310 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.295 310 G C 0.457 175.417 174.900 0.100 0.000 0.991 310 G CA 1.445 46.541 45.100 -0.007 0.000 0.796 310 G HN 2.442 nan 8.290 nan 0.000 0.511 311 H N -1.418 117.642 119.070 -0.016 0.000 2.756 311 H HA -0.198 4.358 4.556 -0.000 0.000 0.315 311 H C 1.082 176.446 175.328 0.060 0.000 1.210 311 H CA 0.566 56.622 56.048 0.015 0.000 1.150 311 H CB -0.813 28.940 29.762 -0.015 0.000 1.463 311 H HN 0.724 nan 8.280 nan 0.000 0.427 312 D N -0.439 120.072 120.400 0.185 0.000 2.328 312 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 312 D C 0.374 176.793 176.300 0.199 0.000 1.072 312 D CA 0.187 54.286 54.000 0.165 0.000 0.850 312 D CB -0.127 40.761 40.800 0.148 0.000 0.922 312 D HN 0.587 nan 8.370 nan 0.000 0.516 313 N N -0.189 118.643 118.700 0.220 0.000 2.721 313 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 313 N C 0.107 175.866 175.510 0.416 0.000 1.072 313 N CA 0.615 53.858 53.050 0.322 0.000 0.710 313 N CB -0.971 37.675 38.487 0.264 0.000 0.993 313 N HN 0.301 nan 8.380 nan 0.000 0.547 314 R N -0.430 120.245 120.500 0.291 0.000 2.543 314 R HA 0.253 4.593 4.340 -0.000 0.000 0.323 314 R C -0.746 175.629 176.300 0.125 0.000 1.002 314 R CA -0.103 56.051 56.100 0.091 0.000 1.106 314 R CB 1.038 31.295 30.300 -0.072 0.000 1.280 314 R HN -0.006 nan 8.270 nan 0.000 0.549 315 V N 1.296 121.406 119.914 0.327 0.000 2.370 315 V HA 0.118 4.238 4.120 -0.000 0.000 0.283 315 V C 0.841 177.220 176.094 0.475 0.000 1.023 315 V CA -0.093 62.390 62.300 0.305 0.000 0.857 315 V CB 1.723 33.670 31.823 0.206 0.000 0.985 315 V HN 0.268 nan 8.190 nan 0.000 0.443 316 S N 1.802 117.734 115.700 0.388 0.000 2.526 316 S HA 0.218 4.688 4.470 -0.000 0.000 0.220 316 S C 0.400 175.136 174.600 0.227 0.000 1.017 316 S CA 0.260 58.703 58.200 0.406 0.000 0.930 316 S CB 0.163 63.630 63.200 0.444 0.000 0.856 316 S HN 1.098 nan 8.310 nan 0.000 0.497 317 C N 0.049 119.457 119.300 0.180 0.000 3.253 317 C HA 0.846 5.306 4.460 -0.000 0.000 0.342 317 C C -1.572 173.499 174.990 0.135 0.000 1.306 317 C CA -1.231 57.869 59.018 0.137 0.000 1.207 317 C CB 0.549 28.370 27.740 0.134 0.000 1.479 317 C HN 0.820 nan 8.230 nan 0.000 0.469 318 L N -0.201 121.103 121.223 0.134 0.000 2.630 318 L HA 1.144 5.484 4.340 -0.000 0.000 0.258 318 L C -0.349 176.648 176.870 0.212 0.000 1.072 318 L CA 0.033 54.971 54.840 0.163 0.000 0.885 318 L CB 1.293 43.432 42.059 0.134 0.000 1.502 318 L HN 2.012 nan 8.230 nan 0.000 0.406 319 G N -0.367 108.618 108.800 0.308 0.000 2.655 319 G HA2 0.581 4.541 3.960 -0.000 0.000 0.296 319 G HA3 0.581 4.541 3.960 -0.000 0.000 0.296 319 G C -2.084 173.149 174.900 0.555 0.000 1.485 319 G CA -0.548 44.814 45.100 0.437 0.000 0.869 319 G HN 0.623 nan 8.290 nan 0.000 0.540 320 V N 1.558 121.684 119.914 0.354 0.000 2.435 320 V HA 0.635 4.755 4.120 -0.000 0.000 0.290 320 V C 1.005 177.003 176.094 -0.159 0.000 1.030 320 V CA -0.388 61.977 62.300 0.109 0.000 0.881 320 V CB 1.536 33.418 31.823 0.099 0.000 0.983 320 V HN 1.121 nan 8.190 nan 0.000 0.445 321 T N 0.164 114.350 114.554 -0.612 0.000 2.856 321 T HA 0.077 4.427 4.350 -0.000 0.000 0.306 321 T C 0.736 175.263 174.700 -0.289 0.000 1.062 321 T CA -0.383 61.264 62.100 -0.756 0.000 1.083 321 T CB 0.627 68.940 68.868 -0.924 0.000 0.984 321 T HN 0.606 nan 8.240 nan 0.000 0.542 322 D N 0.857 121.139 120.400 -0.197 0.000 2.178 322 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 322 D C 1.697 177.939 176.300 -0.097 0.000 0.980 322 D CA 1.323 55.267 54.000 -0.093 0.000 0.842 322 D CB -0.267 40.496 40.800 -0.062 0.000 0.948 322 D HN 0.863 nan 8.370 nan 0.000 0.472 323 D N -0.780 119.542 120.400 -0.130 0.000 2.349 323 D HA 0.058 4.698 4.640 -0.000 0.000 0.224 323 D C 1.466 177.709 176.300 -0.094 0.000 1.029 323 D CA 0.770 54.712 54.000 -0.096 0.000 0.879 323 D CB -0.526 40.223 40.800 -0.084 0.000 0.906 323 D HN 0.161 nan 8.370 nan 0.000 0.528 324 G N 0.634 109.363 108.800 -0.119 0.000 2.203 324 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.263 324 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.263 324 G C 0.940 175.792 174.900 -0.080 0.000 1.012 324 G CA 0.722 45.771 45.100 -0.085 0.000 0.749 324 G HN 0.267 nan 8.290 nan 0.000 0.512 325 M N -0.684 118.844 119.600 -0.121 0.000 2.435 325 M HA 0.442 4.922 4.480 -0.000 0.000 0.265 325 M C 1.278 177.530 176.300 -0.079 0.000 1.104 325 M CA 1.539 56.783 55.300 -0.094 0.000 1.140 325 M CB -0.353 32.187 32.600 -0.099 0.000 1.372 325 M HN 0.981 nan 8.290 nan 0.000 0.456 326 A N -0.337 122.406 122.820 -0.127 0.000 2.609 326 A HA 0.699 5.019 4.320 -0.000 0.000 0.291 326 A C -1.114 176.503 177.584 0.054 0.000 1.096 326 A CA -0.655 51.375 52.037 -0.012 0.000 0.684 326 A CB 1.564 20.577 19.000 0.021 0.000 1.282 326 A HN -0.056 nan 8.150 nan 0.000 0.412 327 V N 0.263 120.335 119.914 0.263 0.000 2.628 327 V HA 0.795 4.915 4.120 -0.000 0.000 0.306 327 V C 0.400 176.854 176.094 0.599 0.000 1.045 327 V CA -0.136 62.388 62.300 0.374 0.000 0.905 327 V CB 1.645 33.611 31.823 0.239 0.000 0.997 327 V HN 1.511 nan 8.190 nan 0.000 0.436 328 A N 2.519 125.725 122.820 0.643 0.000 2.340 328 A HA 0.926 5.246 4.320 -0.000 0.000 0.331 328 A C -0.049 177.736 177.584 0.334 0.000 1.140 328 A CA -0.423 51.883 52.037 0.448 0.000 0.801 328 A CB 1.520 20.592 19.000 0.121 0.000 1.234 328 A HN 0.999 nan 8.150 nan 0.000 0.469 329 T N -0.455 114.297 114.554 0.330 0.000 2.886 329 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 329 T C 0.145 174.943 174.700 0.164 0.000 1.012 329 T CA -0.026 62.235 62.100 0.268 0.000 0.982 329 T CB 1.542 70.635 68.868 0.374 0.000 1.018 329 T HN 1.248 nan 8.240 nan 0.000 0.451 330 G N 0.431 109.302 108.800 0.118 0.000 2.488 330 G HA2 0.647 4.607 3.960 -0.000 0.000 0.318 330 G HA3 0.647 4.607 3.960 -0.000 0.000 0.318 330 G C -0.897 174.044 174.900 0.068 0.000 1.188 330 G CA -0.761 44.375 45.100 0.061 0.000 0.944 330 G HN 0.982 nan 8.290 nan 0.000 0.495 331 S N -1.254 114.436 115.700 -0.015 0.000 2.570 331 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 331 S C 0.397 174.892 174.600 -0.175 0.000 1.149 331 S CA -0.641 57.492 58.200 -0.110 0.000 0.837 331 S CB 0.755 63.802 63.200 -0.254 0.000 1.124 331 S HN 0.813 nan 8.310 nan 0.000 0.465 332 W N 1.992 123.221 121.300 -0.119 0.000 2.595 332 W HA 0.071 4.731 4.660 -0.000 0.000 0.257 332 W C 0.255 176.664 176.519 -0.184 0.000 1.267 332 W CA 1.260 58.495 57.345 -0.183 0.000 1.300 332 W CB -0.827 28.441 29.460 -0.320 0.000 1.120 332 W HN 0.775 nan 8.180 nan 0.000 0.618 333 D N 0.563 120.516 120.400 -0.745 0.000 2.319 333 D HA -0.009 4.631 4.640 -0.000 0.000 0.230 333 D C 1.359 177.317 176.300 -0.571 0.000 1.094 333 D CA 0.889 54.517 54.000 -0.619 0.000 0.856 333 D CB -0.412 39.891 40.800 -0.827 0.000 0.915 333 D HN 0.199 nan 8.370 nan 0.000 0.517 334 S N -2.485 112.939 115.700 -0.459 0.000 2.857 334 S HA -0.228 4.242 4.470 -0.000 0.000 0.268 334 S C -0.183 174.109 174.600 -0.513 0.000 1.297 334 S CA 0.259 58.174 58.200 -0.474 0.000 1.280 334 S CB -2.761 60.142 63.200 -0.495 0.000 1.562 334 S HN 0.233 nan 8.310 nan 0.000 0.661 335 F N 1.440 121.311 119.950 -0.131 0.000 2.425 335 F HA 0.831 5.358 4.527 -0.000 0.000 0.331 335 F C 0.496 176.211 175.800 -0.142 0.000 1.085 335 F CA -1.116 56.806 58.000 -0.130 0.000 1.028 335 F CB 1.032 39.932 39.000 -0.168 0.000 1.177 335 F HN 0.139 nan 8.300 nan 0.000 0.487 336 L N 2.410 123.643 121.223 0.017 0.000 2.330 336 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 336 L C -0.520 176.266 176.870 -0.141 0.000 1.013 336 L CA -0.525 54.259 54.840 -0.093 0.000 0.816 336 L CB 1.810 43.714 42.059 -0.259 0.000 1.287 336 L HN 0.537 nan 8.230 nan 0.000 0.435 337 K N 2.328 122.674 120.400 -0.090 0.000 2.482 337 K HA 0.679 4.999 4.320 -0.000 0.000 0.257 337 K C -1.606 174.886 176.600 -0.179 0.000 0.969 337 K CA -0.851 55.290 56.287 -0.243 0.000 0.842 337 K CB 2.704 34.967 32.500 -0.395 0.000 1.359 337 K HN 0.237 nan 8.250 nan 0.000 0.441 338 I N 1.323 121.701 120.570 -0.319 0.000 2.465 338 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 338 I C -1.185 174.799 176.117 -0.222 0.000 1.014 338 I CA -0.749 60.526 61.300 -0.041 0.000 1.093 338 I CB 0.965 39.005 38.000 0.066 0.000 1.267 338 I HN 0.565 nan 8.210 nan 0.000 0.431 339 W N 4.932 126.281 121.300 0.081 0.000 2.702 339 W HA 0.560 5.220 4.660 -0.000 0.000 0.331 339 W C 0.145 176.681 176.519 0.028 0.000 1.049 339 W CA -0.354 57.017 57.345 0.042 0.000 1.230 339 W CB 1.071 30.556 29.460 0.043 0.000 1.408 339 W HN 0.326 nan 8.180 nan 0.000 0.492 340 N N 0.000 118.824 118.700 0.207 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.113 53.050 0.105 0.000 0.885 340 N CB 0.000 38.506 38.487 0.032 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667