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 1s5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILFNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI KEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL 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 0.000 175.835 176.300 -0.775 0.000 1.140 1 M CA 0.000 54.940 55.300 -0.601 0.000 0.988 1 M CB 0.000 32.429 32.600 -0.284 0.000 1.302 2 F N 1.003 120.918 119.950 -0.059 0.000 2.818 2 F HA 0.643 5.170 4.527 -0.000 0.000 0.369 2 F C 0.738 176.510 175.800 -0.046 0.000 1.327 2 F CA -0.303 57.654 58.000 -0.072 0.000 1.211 2 F CB 1.139 40.077 39.000 -0.104 0.000 1.036 2 F HN 0.597 nan 8.300 nan 0.000 0.510 3 T N -0.760 113.833 114.554 0.065 0.000 2.868 3 T HA 0.658 5.008 4.350 0.000 0.000 0.306 3 T C 0.075 174.797 174.700 0.037 0.000 1.224 3 T CA -0.046 62.101 62.100 0.078 0.000 1.012 3 T CB 1.894 70.805 68.868 0.073 0.000 1.221 3 T HN 0.603 nan 8.240 nan 0.000 0.499 4 G N 1.720 110.553 108.800 0.054 0.000 2.598 4 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 4 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 4 G C 0.044 174.956 174.900 0.019 0.000 1.302 4 G CA -0.018 45.099 45.100 0.028 0.000 0.903 4 G HN 1.233 nan 8.290 nan 0.000 0.575 5 S N -0.125 115.578 115.700 0.004 0.000 2.422 5 S HA 0.572 5.042 4.470 0.000 0.000 0.283 5 S C 0.326 174.907 174.600 -0.032 0.000 1.163 5 S CA -0.433 57.767 58.200 0.000 0.000 1.054 5 S CB -0.516 62.691 63.200 0.011 0.000 0.967 5 S HN 0.655 nan 8.310 nan 0.000 0.499 6 I N 5.299 125.844 120.570 -0.042 0.000 2.362 6 I HA 0.348 4.518 4.170 0.000 0.000 0.289 6 I C -0.038 176.020 176.117 -0.098 0.000 0.994 6 I CA -0.831 60.422 61.300 -0.079 0.000 1.158 6 I CB 1.870 39.834 38.000 -0.061 0.000 1.315 6 I HN 0.327 nan 8.210 nan 0.000 0.451 7 V N 6.790 126.603 119.914 -0.169 0.000 2.498 7 V HA 0.481 4.601 4.120 0.000 0.000 0.279 7 V C 0.623 176.629 176.094 -0.147 0.000 1.048 7 V CA -0.336 61.857 62.300 -0.179 0.000 0.967 7 V CB 1.393 32.978 31.823 -0.397 0.000 0.988 7 V HN 0.834 nan 8.190 nan 0.000 0.473 8 A N 7.978 130.746 122.820 -0.088 0.000 2.805 8 A HA 0.408 4.728 4.320 0.000 0.000 0.301 8 A C 0.020 177.573 177.584 -0.052 0.000 1.557 8 A CA -0.167 51.823 52.037 -0.079 0.000 1.254 8 A CB -0.485 18.480 19.000 -0.058 0.000 1.114 8 A HN 0.891 nan 8.150 nan 0.000 0.553 9 I N 3.491 124.020 120.570 -0.068 0.000 2.529 9 I HA 0.218 4.388 4.170 0.000 0.000 0.284 9 I C 0.683 176.794 176.117 -0.010 0.000 1.082 9 I CA -0.402 60.881 61.300 -0.028 0.000 1.406 9 I CB 1.310 39.285 38.000 -0.042 0.000 1.405 9 I HN 0.557 nan 8.210 nan 0.000 0.548 10 V N 3.654 123.576 119.914 0.015 0.000 2.999 10 V HA 0.132 4.252 4.120 0.000 0.000 0.307 10 V C 0.279 176.376 176.094 0.004 0.000 1.084 10 V CA -0.242 62.061 62.300 0.004 0.000 1.155 10 V CB 0.628 32.454 31.823 0.006 0.000 0.975 10 V HN 0.774 nan 8.190 nan 0.000 0.490 11 T N 6.532 121.084 114.554 -0.003 0.000 2.891 11 T HA 0.370 4.720 4.350 0.000 0.000 0.315 11 T C -2.293 172.409 174.700 0.004 0.000 1.054 11 T CA -0.636 61.464 62.100 0.001 0.000 0.958 11 T CB 0.510 69.377 68.868 -0.002 0.000 1.008 11 T HN 0.824 nan 8.240 nan 0.000 0.521 12 P HA 0.302 nan 4.420 nan 0.000 0.271 12 P C -0.694 176.607 177.300 0.001 0.000 1.216 12 P CA -0.347 62.752 63.100 -0.003 0.000 0.776 12 P CB 0.794 32.488 31.700 -0.009 0.000 0.881 13 M N 1.590 121.189 119.600 -0.001 0.000 2.572 13 M HA 0.270 4.750 4.480 0.000 0.000 0.299 13 M C 0.382 176.682 176.300 0.000 0.000 1.205 13 M CA -0.824 54.478 55.300 0.004 0.000 0.876 13 M CB 1.995 34.600 32.600 0.007 0.000 1.728 13 M HN 0.345 nan 8.290 nan 0.000 0.458 14 D N 0.456 120.857 120.400 0.002 0.000 2.398 14 D HA 0.061 4.701 4.640 0.000 0.000 0.264 14 D C 0.334 176.636 176.300 0.003 0.000 1.263 14 D CA -0.077 53.923 54.000 0.001 0.000 1.037 14 D CB 0.448 41.249 40.800 0.002 0.000 1.101 14 D HN 0.665 nan 8.370 nan 0.000 0.551 15 E N -1.200 119.002 120.200 0.003 0.000 2.274 15 E HA -0.080 4.270 4.350 0.000 0.000 0.194 15 E C 1.574 178.178 176.600 0.007 0.000 0.996 15 E CA 0.651 57.054 56.400 0.006 0.000 0.840 15 E CB 0.044 29.747 29.700 0.005 0.000 0.772 15 E HN 0.365 nan 8.360 nan 0.000 0.491 16 K N -0.666 119.738 120.400 0.006 0.000 2.486 16 K HA 0.025 4.345 4.320 0.000 0.000 0.194 16 K C 0.974 177.580 176.600 0.008 0.000 1.033 16 K CA 0.540 56.831 56.287 0.007 0.000 1.004 16 K CB 0.393 32.897 32.500 0.007 0.000 0.798 16 K HN 0.224 nan 8.250 nan 0.000 0.495 17 G N 1.664 110.470 108.800 0.009 0.000 2.136 17 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 17 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 17 G C -0.566 174.342 174.900 0.013 0.000 0.989 17 G CA -0.016 45.091 45.100 0.010 0.000 0.682 17 G HN 0.417 nan 8.290 nan 0.000 0.522 18 N N -1.199 117.509 118.700 0.014 0.000 2.443 18 N HA 0.551 5.291 4.740 0.000 0.000 0.293 18 N C 0.115 175.635 175.510 0.017 0.000 1.159 18 N CA -0.596 52.465 53.050 0.018 0.000 0.904 18 N CB 2.543 41.041 38.487 0.018 0.000 1.214 18 N HN 0.192 nan 8.380 nan 0.000 0.513 19 V N 1.208 121.135 119.914 0.023 0.000 2.617 19 V HA -0.065 4.055 4.120 0.000 0.000 0.304 19 V C -0.189 175.915 176.094 0.016 0.000 1.040 19 V CA -0.032 62.281 62.300 0.021 0.000 1.149 19 V CB -0.146 31.696 31.823 0.031 0.000 0.914 19 V HN 0.832 nan 8.190 nan 0.000 0.487 20 C N 8.497 127.803 119.300 0.010 0.000 2.225 20 C HA 0.410 4.870 4.460 0.000 0.000 0.328 20 C C 1.658 176.652 174.990 0.006 0.000 1.187 20 C CA -0.744 58.277 59.018 0.005 0.000 1.665 20 C CB -0.099 27.640 27.740 -0.003 0.000 2.253 20 C HN 1.092 nan 8.230 nan 0.000 0.497 21 R N 3.678 124.183 120.500 0.008 0.000 2.081 21 R HA -0.091 4.249 4.340 0.000 0.000 0.235 21 R C 2.032 178.336 176.300 0.006 0.000 1.131 21 R CA 1.935 58.041 56.100 0.011 0.000 0.960 21 R CB -0.333 29.975 30.300 0.012 0.000 0.856 21 R HN 0.879 nan 8.270 nan 0.000 0.436 22 A N -0.035 122.785 122.820 0.000 0.000 1.930 22 A HA -0.093 4.227 4.320 0.000 0.000 0.217 22 A C 2.273 179.851 177.584 -0.010 0.000 1.175 22 A CA 1.717 53.751 52.037 -0.005 0.000 0.627 22 A CB -0.384 18.610 19.000 -0.010 0.000 0.815 22 A HN 0.374 nan 8.150 nan 0.000 0.443 23 S N -0.522 115.170 115.700 -0.014 0.000 2.383 23 S HA -0.109 4.361 4.470 0.000 0.000 0.227 23 S C 1.829 176.424 174.600 -0.008 0.000 1.026 23 S CA 1.347 59.534 58.200 -0.022 0.000 0.981 23 S CB -0.349 62.835 63.200 -0.028 0.000 0.818 23 S HN 0.466 nan 8.310 nan 0.000 0.472 24 L N 2.248 123.475 121.223 0.006 0.000 2.056 24 L HA 0.039 4.379 4.340 0.000 0.000 0.207 24 L C 2.168 179.058 176.870 0.033 0.000 1.078 24 L CA 1.799 56.653 54.840 0.023 0.000 0.749 24 L CB -0.602 41.472 42.059 0.024 0.000 0.901 24 L HN 0.155 nan 8.230 nan 0.000 0.433 25 K N -0.271 120.142 120.400 0.022 0.000 2.026 25 K HA -0.282 4.038 4.320 0.000 0.000 0.208 25 K C 2.328 178.944 176.600 0.027 0.000 1.048 25 K CA 1.921 58.222 56.287 0.024 0.000 0.929 25 K CB -0.187 32.321 32.500 0.014 0.000 0.713 25 K HN 0.281 nan 8.250 nan 0.000 0.439 26 K N 0.700 121.106 120.400 0.010 0.000 2.063 26 K HA -0.130 4.190 4.320 0.000 0.000 0.208 26 K C 2.154 178.766 176.600 0.020 0.000 1.048 26 K CA 1.396 57.683 56.287 -0.001 0.000 0.928 26 K CB -0.080 32.398 32.500 -0.037 0.000 0.713 26 K HN 0.173 nan 8.250 nan 0.000 0.442 27 L N 0.461 121.702 121.223 0.031 0.000 2.046 27 L HA -0.179 4.161 4.340 0.000 0.000 0.208 27 L C 2.373 179.361 176.870 0.196 0.000 1.077 27 L CA 1.149 56.045 54.840 0.092 0.000 0.747 27 L CB -0.337 41.791 42.059 0.115 0.000 0.896 27 L HN 0.225 nan 8.230 nan 0.000 0.432 28 I N -0.319 120.345 120.570 0.157 0.000 2.252 28 I HA -0.282 3.888 4.170 0.000 0.000 0.245 28 I C 2.134 178.318 176.117 0.110 0.000 1.102 28 I CA 1.119 62.514 61.300 0.157 0.000 1.385 28 I CB -0.369 37.683 38.000 0.086 0.000 1.064 28 I HN 0.240 nan 8.210 nan 0.000 0.414 29 D N 0.173 120.617 120.400 0.074 0.000 2.123 29 D HA -0.267 4.373 4.640 0.000 0.000 0.196 29 D C 1.932 178.261 176.300 0.049 0.000 0.992 29 D CA 1.478 55.507 54.000 0.048 0.000 0.833 29 D CB -0.472 40.351 40.800 0.038 0.000 0.954 29 D HN 0.394 nan 8.370 nan 0.000 0.455 30 Y N 1.237 121.481 120.300 -0.092 0.000 2.165 30 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 30 Y C 2.283 178.062 175.900 -0.201 0.000 1.155 30 Y CA 1.751 59.747 58.100 -0.174 0.000 1.164 30 Y CB -0.347 37.955 38.460 -0.263 0.000 0.978 30 Y HN 0.142 nan 8.280 nan 0.000 0.513 31 H N -1.268 117.704 119.070 -0.162 0.000 2.428 31 H HA -0.049 4.507 4.556 -0.000 0.000 0.296 31 H C 2.517 177.740 175.328 -0.175 0.000 1.062 31 H CA 1.502 57.400 56.048 -0.250 0.000 1.350 31 H CB -0.374 29.325 29.762 -0.104 0.000 1.403 31 H HN 0.343 nan 8.280 nan 0.000 0.533 32 V N 1.116 121.029 119.914 -0.001 0.000 2.307 32 V HA -0.214 3.906 4.120 0.000 0.000 0.245 32 V C 2.768 178.827 176.094 -0.058 0.000 1.045 32 V CA 1.630 63.917 62.300 -0.022 0.000 1.024 32 V CB -0.912 30.906 31.823 -0.007 0.000 0.651 32 V HN 0.440 nan 8.190 nan 0.000 0.449 33 A N -0.926 121.849 122.820 -0.076 0.000 2.015 33 A HA -0.156 4.164 4.320 0.000 0.000 0.219 33 A C 2.388 179.900 177.584 -0.121 0.000 1.163 33 A CA 1.976 53.966 52.037 -0.080 0.000 0.646 33 A CB -0.456 18.512 19.000 -0.054 0.000 0.806 33 A HN 0.493 nan 8.150 nan 0.000 0.448 34 S N -1.894 113.677 115.700 -0.214 0.000 2.496 34 S HA 0.315 4.785 4.470 0.000 0.000 0.224 34 S C 1.448 175.963 174.600 -0.140 0.000 0.996 34 S CA 0.919 58.971 58.200 -0.246 0.000 0.927 34 S CB 0.050 62.945 63.200 -0.508 0.000 0.774 34 S HN 1.597 nan 8.310 nan 0.000 0.524 35 G N 1.471 110.210 108.800 -0.102 0.000 2.141 35 G HA2 -0.232 3.728 3.960 0.000 0.000 0.231 35 G HA3 -0.232 3.728 3.960 0.000 0.000 0.231 35 G C 0.129 174.996 174.900 -0.056 0.000 0.984 35 G CA 0.145 45.204 45.100 -0.068 0.000 0.660 35 G HN 0.434 nan 8.290 nan 0.000 0.525 36 T N 1.479 116.004 114.554 -0.049 0.000 2.908 36 T HA 0.354 4.704 4.350 0.000 0.000 0.301 36 T C 1.696 176.360 174.700 -0.060 0.000 1.019 36 T CA 0.756 62.834 62.100 -0.036 0.000 1.152 36 T CB 1.190 70.067 68.868 0.016 0.000 0.966 36 T HN 0.295 nan 8.240 nan 0.000 0.540 37 S N 1.884 117.543 115.700 -0.068 0.000 2.436 37 S HA 0.339 4.809 4.470 0.000 0.000 0.228 37 S C 0.892 175.425 174.600 -0.111 0.000 1.014 37 S CA 0.346 58.497 58.200 -0.082 0.000 0.950 37 S CB 0.084 63.242 63.200 -0.070 0.000 0.784 37 S HN 0.974 nan 8.310 nan 0.000 0.504 38 A N 0.169 122.917 122.820 -0.120 0.000 2.586 38 A HA 0.691 5.011 4.320 0.000 0.000 0.291 38 A C -1.797 175.694 177.584 -0.155 0.000 1.062 38 A CA -0.788 51.167 52.037 -0.136 0.000 0.666 38 A CB 0.608 19.518 19.000 -0.150 0.000 1.281 38 A HN 0.173 nan 8.150 nan 0.000 0.421 39 I N 1.000 121.482 120.570 -0.146 0.000 2.406 39 I HA 0.424 4.594 4.170 0.000 0.000 0.290 39 I C -0.650 175.394 176.117 -0.122 0.000 0.999 39 I CA -1.019 60.182 61.300 -0.164 0.000 1.124 39 I CB 1.951 39.864 38.000 -0.144 0.000 1.289 39 I HN 0.339 nan 8.210 nan 0.000 0.441 40 V N 5.240 125.080 119.914 -0.124 0.000 2.385 40 V HA 0.167 4.287 4.120 0.000 0.000 0.269 40 V C 0.361 176.392 176.094 -0.105 0.000 1.043 40 V CA -0.095 62.140 62.300 -0.108 0.000 0.906 40 V CB 1.320 33.071 31.823 -0.121 0.000 0.995 40 V HN 0.763 nan 8.190 nan 0.000 0.467 41 S N 4.037 119.675 115.700 -0.103 0.000 2.457 41 S HA 0.443 4.913 4.470 0.000 0.000 0.289 41 S C 0.224 174.757 174.600 -0.111 0.000 1.163 41 S CA -0.432 57.712 58.200 -0.092 0.000 1.078 41 S CB 0.837 63.985 63.200 -0.086 0.000 0.987 41 S HN 1.097 nan 8.310 nan 0.000 0.482 42 V N 3.740 123.582 119.914 -0.119 0.000 5.820 42 V HA -0.203 3.917 4.120 0.000 0.000 0.300 42 V C 1.083 177.048 176.094 -0.215 0.000 0.585 42 V CA 0.981 63.153 62.300 -0.214 0.000 0.629 42 V CB -2.695 28.878 31.823 -0.417 0.000 0.291 42 V HN 0.953 nan 8.190 nan 0.000 0.887 43 G N 0.465 109.194 108.800 -0.118 0.000 2.509 43 G HA2 0.427 4.387 3.960 0.000 0.000 0.269 43 G HA3 0.427 4.387 3.960 0.000 0.000 0.269 43 G C 0.981 175.862 174.900 -0.031 0.000 1.416 43 G CA 0.433 45.493 45.100 -0.067 0.000 1.052 43 G HN 0.427 nan 8.290 nan 0.000 0.542 44 T N 0.202 114.776 114.554 0.033 0.000 2.684 44 T HA -0.137 4.213 4.350 0.000 0.000 0.267 44 T C 2.580 177.297 174.700 0.029 0.000 1.036 44 T CA 2.063 64.200 62.100 0.062 0.000 1.148 44 T CB -0.540 68.424 68.868 0.159 0.000 0.863 44 T HN 0.411 nan 8.240 nan 0.000 0.436 45 T N 1.070 115.637 114.554 0.021 0.000 2.881 45 T HA 0.010 4.360 4.350 0.000 0.000 0.270 45 T C 1.983 176.675 174.700 -0.013 0.000 1.068 45 T CA 1.111 63.215 62.100 0.006 0.000 1.131 45 T CB -0.466 68.404 68.868 0.003 0.000 0.871 45 T HN 0.520 nan 8.240 nan 0.000 0.479 46 G N 0.495 109.278 108.800 -0.029 0.000 3.181 46 G HA2 0.169 4.129 3.960 0.000 0.000 0.219 46 G HA3 0.169 4.129 3.960 0.000 0.000 0.219 46 G C 0.086 174.961 174.900 -0.042 0.000 1.182 46 G CA -0.280 44.796 45.100 -0.040 0.000 0.791 46 G HN 0.557 nan 8.290 nan 0.000 0.537 47 E N -0.172 120.010 120.200 -0.030 0.000 2.320 47 E HA -0.261 4.089 4.350 0.000 0.000 0.234 47 E C 1.803 178.381 176.600 -0.036 0.000 1.183 47 E CA 0.225 56.611 56.400 -0.023 0.000 0.713 47 E CB -1.470 28.223 29.700 -0.012 0.000 1.226 47 E HN 0.629 nan 8.360 nan 0.000 0.382 48 S N -0.992 114.671 115.700 -0.061 0.000 2.400 48 S HA -0.218 4.252 4.470 0.000 0.000 0.232 48 S C 2.099 176.705 174.600 0.011 0.000 1.025 48 S CA 0.974 59.130 58.200 -0.073 0.000 0.993 48 S CB -0.045 63.110 63.200 -0.075 0.000 0.808 48 S HN 0.531 nan 8.310 nan 0.000 0.478 49 A N 1.996 124.807 122.820 -0.015 0.000 1.930 49 A HA -0.009 4.311 4.320 0.000 0.000 0.217 49 A C 2.434 180.014 177.584 -0.007 0.000 1.175 49 A CA 1.861 53.882 52.037 -0.027 0.000 0.627 49 A CB -1.215 17.738 19.000 -0.077 0.000 0.815 49 A HN 0.776 nan 8.150 nan 0.000 0.443 50 T N -3.441 111.112 114.554 -0.002 0.000 3.069 50 T HA 0.461 4.811 4.350 0.000 0.000 0.252 50 T C 0.085 174.796 174.700 0.019 0.000 1.053 50 T CA -0.280 61.821 62.100 0.002 0.000 0.964 50 T CB -0.118 68.749 68.868 -0.003 0.000 1.005 50 T HN -0.007 nan 8.240 nan 0.000 0.532 51 L N 4.161 125.409 121.223 0.041 0.000 2.307 51 L HA 0.412 4.752 4.340 0.000 0.000 0.282 51 L C 0.651 177.580 176.870 0.099 0.000 1.051 51 L CA -1.158 53.727 54.840 0.075 0.000 0.804 51 L CB 1.075 43.195 42.059 0.102 0.000 1.197 51 L HN 0.413 nan 8.230 nan 0.000 0.431 52 N N 1.844 120.587 118.700 0.071 0.000 2.317 52 N HA -0.004 4.736 4.740 0.000 0.000 0.245 52 N C 0.558 176.160 175.510 0.153 0.000 1.294 52 N CA -0.423 52.646 53.050 0.031 0.000 0.924 52 N CB 0.592 39.074 38.487 -0.008 0.000 1.186 52 N HN 0.628 nan 8.380 nan 0.000 0.495 53 H N -0.995 118.122 119.070 0.078 0.000 2.423 53 H HA -0.066 4.490 4.556 0.000 0.000 0.297 53 H C 0.831 176.157 175.328 -0.003 0.000 1.075 53 H CA 0.822 56.886 56.048 0.027 0.000 1.342 53 H CB 0.274 30.016 29.762 -0.032 0.000 1.395 53 H HN 0.588 nan 8.280 nan 0.000 0.530 54 D N 0.845 121.325 120.400 0.133 0.000 2.097 54 D HA -0.125 4.515 4.640 0.000 0.000 0.197 54 D C 1.849 178.212 176.300 0.106 0.000 0.984 54 D CA 1.036 55.082 54.000 0.077 0.000 0.826 54 D CB -0.116 40.713 40.800 0.050 0.000 0.973 54 D HN 0.529 nan 8.370 nan 0.000 0.460 55 E N -0.273 120.003 120.200 0.126 0.000 2.110 55 E HA -0.182 4.168 4.350 0.000 0.000 0.193 55 E C 2.048 178.773 176.600 0.208 0.000 0.988 55 E CA 0.703 57.183 56.400 0.134 0.000 0.804 55 E CB -0.174 29.591 29.700 0.108 0.000 0.745 55 E HN 0.560 nan 8.360 nan 0.000 0.458 56 H N 0.028 119.183 119.070 0.142 0.000 2.363 56 H HA 0.025 4.581 4.556 0.000 0.000 0.301 56 H C 2.097 177.561 175.328 0.226 0.000 1.074 56 H CA 0.967 57.119 56.048 0.174 0.000 1.354 56 H CB 0.107 30.001 29.762 0.221 0.000 1.397 56 H HN 0.159 nan 8.280 nan 0.000 0.516 57 A N 1.107 124.088 122.820 0.268 0.000 1.933 57 A HA -0.192 4.128 4.320 0.000 0.000 0.218 57 A C 1.953 179.685 177.584 0.246 0.000 1.175 57 A CA 1.824 54.030 52.037 0.282 0.000 0.628 57 A CB -0.415 18.590 19.000 0.007 0.000 0.814 57 A HN 0.543 nan 8.150 nan 0.000 0.444 58 D N -0.378 120.123 120.400 0.168 0.000 2.144 58 D HA -0.089 4.551 4.640 0.000 0.000 0.199 58 D C 1.991 178.366 176.300 0.124 0.000 0.984 58 D CA 1.335 55.409 54.000 0.123 0.000 0.834 58 D CB -0.317 40.538 40.800 0.091 0.000 0.955 58 D HN 0.242 nan 8.370 nan 0.000 0.465 59 V N 0.377 120.378 119.914 0.146 0.000 2.453 59 V HA -0.151 3.969 4.120 0.000 0.000 0.247 59 V C 2.558 178.711 176.094 0.098 0.000 1.048 59 V CA 0.785 63.149 62.300 0.107 0.000 1.049 59 V CB -0.212 31.668 31.823 0.095 0.000 0.672 59 V HN 0.055 nan 8.190 nan 0.000 0.457 60 V N -0.479 119.523 119.914 0.145 0.000 2.307 60 V HA -0.256 3.864 4.120 0.000 0.000 0.245 60 V C 2.514 178.647 176.094 0.065 0.000 1.045 60 V CA 1.782 64.119 62.300 0.062 0.000 1.024 60 V CB -0.567 31.229 31.823 -0.045 0.000 0.651 60 V HN 0.398 nan 8.190 nan 0.000 0.449 61 M N -1.096 118.581 119.600 0.130 0.000 2.175 61 M HA -0.156 4.324 4.480 0.000 0.000 0.264 61 M C 2.159 178.497 176.300 0.064 0.000 1.063 61 M CA 1.809 57.171 55.300 0.104 0.000 1.119 61 M CB -1.072 31.599 32.600 0.118 0.000 1.377 61 M HN 0.375 nan 8.290 nan 0.000 0.415 62 M N -0.378 119.259 119.600 0.062 0.000 2.175 62 M HA -0.152 4.328 4.480 0.000 0.000 0.264 62 M C 1.713 178.033 176.300 0.032 0.000 1.063 62 M CA 1.437 56.764 55.300 0.044 0.000 1.119 62 M CB -0.128 32.499 32.600 0.045 0.000 1.377 62 M HN 0.186 nan 8.290 nan 0.000 0.415 63 T N 1.163 115.734 114.554 0.028 0.000 2.867 63 T HA -0.108 4.242 4.350 0.000 0.000 0.268 63 T C 1.555 176.258 174.700 0.006 0.000 1.057 63 T CA 1.013 63.121 62.100 0.014 0.000 1.136 63 T CB -0.160 68.708 68.868 0.001 0.000 0.874 63 T HN 0.259 nan 8.240 nan 0.000 0.466 64 L N 1.608 122.836 121.223 0.008 0.000 2.044 64 L HA 0.044 4.384 4.340 0.000 0.000 0.205 64 L C 2.128 179.004 176.870 0.010 0.000 1.075 64 L CA 1.838 56.680 54.840 0.003 0.000 0.747 64 L CB -0.850 41.217 42.059 0.012 0.000 0.903 64 L HN 0.197 nan 8.230 nan 0.000 0.435 65 D N -1.079 119.332 120.400 0.018 0.000 2.123 65 D HA -0.229 4.411 4.640 0.000 0.000 0.196 65 D C 2.208 178.516 176.300 0.013 0.000 0.992 65 D CA 1.518 55.528 54.000 0.017 0.000 0.833 65 D CB -0.099 40.714 40.800 0.022 0.000 0.954 65 D HN 0.382 nan 8.370 nan 0.000 0.455 66 L N -0.004 121.228 121.223 0.015 0.000 2.093 66 L HA -0.041 4.299 4.340 0.000 0.000 0.208 66 L C 2.604 179.482 176.870 0.013 0.000 1.085 66 L CA 0.939 55.789 54.840 0.015 0.000 0.755 66 L CB -0.474 41.597 42.059 0.020 0.000 0.904 66 L HN 0.121 nan 8.230 nan 0.000 0.435 67 A N -0.752 122.073 122.820 0.009 0.000 1.972 67 A HA -0.254 4.066 4.320 0.000 0.000 0.219 67 A C 1.094 178.677 177.584 -0.002 0.000 1.169 67 A CA 1.298 53.336 52.037 0.002 0.000 0.635 67 A CB -0.423 18.571 19.000 -0.010 0.000 0.810 67 A HN 0.535 nan 8.150 nan 0.000 0.446 68 D N -2.714 117.685 120.400 -0.001 0.000 2.697 68 D HA -0.106 4.534 4.640 0.000 0.000 0.238 68 D C 0.933 177.228 176.300 -0.008 0.000 1.152 68 D CA 1.802 55.801 54.000 -0.002 0.000 0.666 68 D CB -1.592 39.208 40.800 0.000 0.000 1.037 68 D HN 1.413 nan 8.370 nan 0.000 0.423 69 G N 0.059 108.852 108.800 -0.012 0.000 2.196 69 G HA2 -0.447 3.513 3.960 0.000 0.000 0.268 69 G HA3 -0.447 3.513 3.960 0.000 0.000 0.268 69 G C 1.221 176.106 174.900 -0.025 0.000 0.975 69 G CA 0.838 45.927 45.100 -0.019 0.000 0.648 69 G HN 0.595 nan 8.290 nan 0.000 0.538 70 R N -0.748 119.738 120.500 -0.023 0.000 2.246 70 R HA 0.515 4.855 4.340 0.000 0.000 0.199 70 R C 0.971 177.250 176.300 -0.035 0.000 0.984 70 R CA 0.999 57.084 56.100 -0.025 0.000 1.015 70 R CB 0.642 30.932 30.300 -0.017 0.000 0.930 70 R HN 0.558 nan 8.270 nan 0.000 0.475 71 I N 1.098 121.644 120.570 -0.041 0.000 2.685 71 I HA 0.294 4.464 4.170 0.000 0.000 0.289 71 I C -2.812 173.262 176.117 -0.072 0.000 1.292 71 I CA -2.698 58.568 61.300 -0.057 0.000 1.050 71 I CB 2.404 40.378 38.000 -0.042 0.000 1.301 71 I HN -0.168 nan 8.210 nan 0.000 0.425 72 P HA 0.219 nan 4.420 nan 0.000 0.269 72 P C -1.250 175.985 177.300 -0.108 0.000 1.209 72 P CA -0.196 62.832 63.100 -0.119 0.000 0.776 72 P CB 0.870 32.455 31.700 -0.192 0.000 0.876 73 V N 4.314 124.175 119.914 -0.089 0.000 2.487 73 V HA 0.392 4.512 4.120 0.000 0.000 0.298 73 V C 0.177 176.228 176.094 -0.072 0.000 1.028 73 V CA -0.478 61.773 62.300 -0.081 0.000 0.860 73 V CB 1.540 33.320 31.823 -0.071 0.000 0.991 73 V HN 0.387 nan 8.190 nan 0.000 0.427 74 I N 3.831 124.361 120.570 -0.068 0.000 2.377 74 I HA 0.680 4.850 4.170 0.000 0.000 0.293 74 I C 0.499 176.552 176.117 -0.106 0.000 0.987 74 I CA -0.430 60.847 61.300 -0.038 0.000 1.185 74 I CB 1.824 39.835 38.000 0.019 0.000 1.341 74 I HN 0.688 nan 8.210 nan 0.000 0.455 75 A N 4.675 127.395 122.820 -0.166 0.000 2.309 75 A HA 0.668 4.988 4.320 0.000 0.000 0.298 75 A C 0.429 177.956 177.584 -0.096 0.000 1.165 75 A CA -0.435 51.443 52.037 -0.266 0.000 0.821 75 A CB 0.525 19.096 19.000 -0.714 0.000 1.102 75 A HN 0.841 nan 8.150 nan 0.000 0.500 76 G N 0.822 109.604 108.800 -0.030 0.000 2.378 76 G HA2 0.422 4.382 3.960 0.000 0.000 0.255 76 G HA3 0.422 4.382 3.960 0.000 0.000 0.255 76 G C 0.585 175.635 174.900 0.249 0.000 1.270 76 G CA 0.548 45.689 45.100 0.069 0.000 0.876 76 G HN 1.238 nan 8.290 nan 0.000 0.521 77 T N -0.358 114.347 114.554 0.252 0.000 3.275 77 T HA 0.367 4.717 4.350 0.000 0.000 0.298 77 T C 0.933 175.796 174.700 0.271 0.000 0.988 77 T CA 0.171 62.445 62.100 0.289 0.000 0.936 77 T CB 0.436 69.443 68.868 0.231 0.000 1.159 77 T HN 0.730 nan 8.240 nan 0.000 0.519 78 G N 0.818 109.809 108.800 0.319 0.000 2.442 78 G HA2 0.602 4.562 3.960 0.000 0.000 0.249 78 G HA3 0.602 4.562 3.960 0.000 0.000 0.249 78 G C -0.320 174.799 174.900 0.366 0.000 1.263 78 G CA -0.076 45.239 45.100 0.358 0.000 0.846 78 G HN 0.884 nan 8.290 nan 0.000 0.555 79 A N 1.063 124.067 122.820 0.307 0.000 2.604 79 A HA 0.540 4.860 4.320 0.000 0.000 0.295 79 A C 0.485 178.063 177.584 -0.011 0.000 1.067 79 A CA -0.379 51.800 52.037 0.236 0.000 0.683 79 A CB 0.871 19.997 19.000 0.210 0.000 1.281 79 A HN 0.879 nan 8.150 nan 0.000 0.407 80 N N 0.484 118.975 118.700 -0.348 0.000 2.398 80 N HA 0.318 5.058 4.740 0.000 0.000 0.188 80 N C 0.408 175.807 175.510 -0.184 0.000 1.122 80 N CA 0.541 53.283 53.050 -0.514 0.000 0.866 80 N CB 0.482 38.403 38.487 -0.944 0.000 0.970 80 N HN 0.735 nan 8.380 nan 0.000 0.462 81 A N 0.209 123.006 122.820 -0.038 0.000 2.303 81 A HA 0.397 4.717 4.320 0.000 0.000 0.320 81 A C 0.895 178.501 177.584 0.036 0.000 1.192 81 A CA -0.678 51.365 52.037 0.010 0.000 0.821 81 A CB 1.267 20.273 19.000 0.010 0.000 1.188 81 A HN 0.139 nan 8.150 nan 0.000 0.492 82 T N 2.122 116.690 114.554 0.023 0.000 2.746 82 T HA -0.139 4.211 4.350 0.000 0.000 0.267 82 T C 2.247 176.841 174.700 -0.176 0.000 1.039 82 T CA 2.153 64.166 62.100 -0.145 0.000 1.142 82 T CB -0.196 68.595 68.868 -0.127 0.000 0.866 82 T HN 0.906 nan 8.240 nan 0.000 0.444 83 A N 1.222 123.974 122.820 -0.113 0.000 1.933 83 A HA -0.115 4.205 4.320 0.000 0.000 0.218 83 A C 2.348 179.876 177.584 -0.092 0.000 1.175 83 A CA 1.892 53.858 52.037 -0.119 0.000 0.628 83 A CB -0.701 18.256 19.000 -0.073 0.000 0.814 83 A HN 0.421 nan 8.150 nan 0.000 0.444 84 E N -0.776 119.401 120.200 -0.038 0.000 2.107 84 E HA 0.034 4.384 4.350 0.000 0.000 0.191 84 E C 2.387 178.969 176.600 -0.030 0.000 0.982 84 E CA 1.116 57.525 56.400 0.016 0.000 0.809 84 E CB -0.445 29.318 29.700 0.105 0.000 0.756 84 E HN 0.776 nan 8.360 nan 0.000 0.459 85 A N 0.342 123.132 122.820 -0.050 0.000 1.898 85 A HA -0.043 4.277 4.320 0.000 0.000 0.216 85 A C 2.270 179.790 177.584 -0.106 0.000 1.181 85 A CA 1.533 53.533 52.037 -0.063 0.000 0.620 85 A CB -0.584 18.348 19.000 -0.113 0.000 0.819 85 A HN 0.496 nan 8.150 nan 0.000 0.442 86 I N -0.545 119.924 120.570 -0.167 0.000 2.179 86 I HA -0.246 3.924 4.170 0.000 0.000 0.242 86 I C 2.892 178.930 176.117 -0.133 0.000 1.088 86 I CA 1.637 62.828 61.300 -0.181 0.000 1.357 86 I CB -0.237 37.555 38.000 -0.347 0.000 1.051 86 I HN 0.440 nan 8.210 nan 0.000 0.409 87 S N 0.922 116.541 115.700 -0.135 0.000 2.368 87 S HA -0.200 4.270 4.470 0.000 0.000 0.225 87 S C 2.033 176.513 174.600 -0.199 0.000 1.030 87 S CA 1.471 59.593 58.200 -0.131 0.000 0.999 87 S CB -0.357 62.788 63.200 -0.092 0.000 0.844 87 S HN 0.356 nan 8.310 nan 0.000 0.459 88 L N 1.491 122.566 121.223 -0.247 0.000 2.109 88 L HA 0.074 4.414 4.340 0.000 0.000 0.207 88 L C 2.354 179.081 176.870 -0.237 0.000 1.086 88 L CA 2.224 56.844 54.840 -0.365 0.000 0.760 88 L CB -1.352 40.437 42.059 -0.451 0.000 0.910 88 L HN 0.268 nan 8.230 nan 0.000 0.437 89 T N -0.638 113.876 114.554 -0.067 0.000 2.746 89 T HA -0.203 4.147 4.350 0.000 0.000 0.267 89 T C 1.811 176.508 174.700 -0.005 0.000 1.039 89 T CA 1.729 63.870 62.100 0.068 0.000 1.142 89 T CB -0.165 68.739 68.868 0.060 0.000 0.866 89 T HN 0.475 nan 8.240 nan 0.000 0.444 90 Q N 0.351 120.098 119.800 -0.088 0.000 2.224 90 Q HA 0.004 4.344 4.340 0.000 0.000 0.203 90 Q C 2.467 178.357 176.000 -0.184 0.000 0.970 90 Q CA 0.870 56.620 55.803 -0.088 0.000 0.865 90 Q CB -0.113 28.584 28.738 -0.069 0.000 0.922 90 Q HN 0.433 nan 8.270 nan 0.000 0.445 91 R N -0.489 119.773 120.500 -0.396 0.000 2.159 91 R HA -0.118 4.222 4.340 0.000 0.000 0.237 91 R C 1.089 177.057 176.300 -0.554 0.000 1.131 91 R CA 1.147 56.899 56.100 -0.581 0.000 0.982 91 R CB 0.013 29.740 30.300 -0.956 0.000 0.868 91 R HN 0.272 nan 8.270 nan 0.000 0.453 92 F N -0.182 119.749 119.950 -0.031 0.000 2.695 92 F HA 0.186 4.713 4.527 0.000 0.000 0.303 92 F C 0.288 176.088 175.800 0.001 0.000 1.091 92 F CA -0.897 57.096 58.000 -0.011 0.000 1.300 92 F CB 0.107 39.105 39.000 -0.003 0.000 1.071 92 F HN -0.205 nan 8.300 nan 0.000 0.578 93 N N 1.549 120.310 118.700 0.102 0.000 2.454 93 N HA 0.146 4.886 4.740 0.000 0.000 0.260 93 N C 0.549 176.096 175.510 0.062 0.000 1.218 93 N CA 1.292 54.387 53.050 0.075 0.000 0.904 93 N CB -0.137 38.373 38.487 0.038 0.000 1.065 93 N HN 0.450 nan 8.380 nan 0.000 0.462 94 D N -0.660 119.777 120.400 0.062 0.000 2.772 94 D HA -0.203 4.437 4.640 0.000 0.000 0.233 94 D C 0.871 177.205 176.300 0.056 0.000 1.143 94 D CA 1.293 55.322 54.000 0.048 0.000 0.700 94 D CB -2.015 38.803 40.800 0.030 0.000 1.076 94 D HN 0.550 nan 8.370 nan 0.000 0.430 95 S N -3.035 112.714 115.700 0.083 0.000 2.506 95 S HA 0.513 4.983 4.470 0.000 0.000 0.219 95 S C 2.309 176.951 174.600 0.070 0.000 1.031 95 S CA 1.337 59.595 58.200 0.096 0.000 0.911 95 S CB 0.976 64.283 63.200 0.178 0.000 0.812 95 S HN 2.324 nan 8.310 nan 0.000 0.497 96 G N 1.915 110.749 108.800 0.056 0.000 2.231 96 G HA2 -0.186 3.774 3.960 0.000 0.000 0.206 96 G HA3 -0.186 3.774 3.960 0.000 0.000 0.206 96 G C 0.128 175.039 174.900 0.019 0.000 0.996 96 G CA -0.259 44.860 45.100 0.032 0.000 0.645 96 G HN 1.032 nan 8.290 nan 0.000 0.498 97 I N 0.488 121.073 120.570 0.025 0.000 2.813 97 I HA 0.482 4.652 4.170 0.000 0.000 0.287 97 I C 1.849 177.981 176.117 0.024 0.000 1.196 97 I CA -0.177 61.120 61.300 -0.004 0.000 1.421 97 I CB 1.073 39.041 38.000 -0.053 0.000 1.365 97 I HN 0.308 nan 8.210 nan 0.000 0.591 98 V N 1.884 121.811 119.914 0.022 0.000 3.235 98 V HA 0.573 4.693 4.120 0.000 0.000 0.259 98 V C 0.904 177.125 176.094 0.211 0.000 1.133 98 V CA 0.767 63.107 62.300 0.068 0.000 1.128 98 V CB -1.235 30.557 31.823 -0.051 0.000 0.757 98 V HN 1.200 nan 8.190 nan 0.000 0.469 99 G N -1.748 107.157 108.800 0.176 0.000 2.441 99 G HA2 0.470 4.430 3.960 0.000 0.000 0.294 99 G HA3 0.470 4.430 3.960 0.000 0.000 0.294 99 G C -1.632 173.311 174.900 0.071 0.000 1.393 99 G CA 0.010 45.208 45.100 0.164 0.000 0.796 99 G HN 0.261 nan 8.290 nan 0.000 0.494 100 C N -0.497 118.822 119.300 0.031 0.000 2.561 100 C HA 0.787 5.247 4.460 0.000 0.000 0.319 100 C C -0.301 174.696 174.990 0.012 0.000 1.198 100 C CA -0.651 58.383 59.018 0.028 0.000 1.665 100 C CB 0.876 28.659 27.740 0.071 0.000 2.258 100 C HN 0.786 nan 8.230 nan 0.000 0.493 101 L N 2.590 123.829 121.223 0.026 0.000 2.294 101 L HA 0.637 4.977 4.340 0.000 0.000 0.283 101 L C 0.022 176.977 176.870 0.142 0.000 1.015 101 L CA 0.533 55.388 54.840 0.026 0.000 0.831 101 L CB 1.110 43.136 42.059 -0.055 0.000 1.217 101 L HN 0.830 nan 8.230 nan 0.000 0.420 102 T N 4.589 119.274 114.554 0.219 0.000 2.840 102 T HA 0.473 4.823 4.350 0.000 0.000 0.287 102 T C -0.908 174.112 174.700 0.533 0.000 0.991 102 T CA -0.380 61.941 62.100 0.369 0.000 0.964 102 T CB 1.019 70.115 68.868 0.380 0.000 0.954 102 T HN 0.436 nan 8.240 nan 0.000 0.438 103 V N 5.968 126.205 119.914 0.538 0.000 2.785 103 V HA 0.552 4.672 4.120 0.000 0.000 0.300 103 V C 0.885 177.242 176.094 0.438 0.000 1.062 103 V CA -0.228 62.349 62.300 0.461 0.000 1.029 103 V CB 1.433 33.472 31.823 0.360 0.000 1.024 103 V HN 1.137 nan 8.190 nan 0.000 0.477 104 T N 5.325 120.088 114.554 0.348 0.000 2.908 104 T HA 0.156 4.506 4.350 0.000 0.000 0.301 104 T C -2.505 172.150 174.700 -0.074 0.000 1.019 104 T CA -0.875 61.311 62.100 0.144 0.000 1.152 104 T CB 0.314 69.245 68.868 0.105 0.000 0.966 104 T HN 0.608 nan 8.240 nan 0.000 0.540 105 P HA 0.021 nan 4.420 nan 0.000 0.259 105 P C -0.596 176.549 177.300 -0.258 0.000 1.163 105 P CA 0.256 63.075 63.100 -0.469 0.000 0.760 105 P CB -0.164 31.192 31.700 -0.573 0.000 0.762 106 Y N 2.336 122.630 120.300 -0.009 0.000 2.376 106 Y HA 0.444 4.994 4.550 -0.000 0.000 0.325 106 Y C 1.390 177.373 175.900 0.139 0.000 1.199 106 Y CA -1.193 56.932 58.100 0.043 0.000 1.206 106 Y CB 0.297 38.791 38.460 0.057 0.000 1.229 106 Y HN 0.524 nan 8.280 nan 0.000 0.480 107 Y N 1.188 121.564 120.300 0.128 0.000 2.786 107 Y HA -0.443 4.107 4.550 0.000 0.000 0.482 107 Y C 1.273 177.175 175.900 0.003 0.000 1.231 107 Y CA 2.319 60.467 58.100 0.079 0.000 2.675 107 Y CB -1.496 37.049 38.460 0.141 0.000 0.944 107 Y HN 0.818 nan 8.280 nan 0.000 0.535 108 N N 1.659 120.328 118.700 -0.052 0.000 2.398 108 N HA 0.062 4.802 4.740 0.000 0.000 0.188 108 N C -0.108 175.321 175.510 -0.135 0.000 1.122 108 N CA 0.932 53.902 53.050 -0.133 0.000 0.866 108 N CB -0.379 38.073 38.487 -0.058 0.000 0.970 108 N HN 0.576 nan 8.380 nan 0.000 0.462 109 R N 0.294 120.723 120.500 -0.118 0.000 3.059 109 R HA -0.104 4.236 4.340 0.000 0.000 0.251 109 R C -2.047 174.201 176.300 -0.087 0.000 0.886 109 R CA 0.284 56.327 56.100 -0.095 0.000 0.634 109 R CB -1.772 28.470 30.300 -0.096 0.000 1.282 109 R HN 0.464 nan 8.270 nan 0.000 0.487 110 P HA 0.025 nan 4.420 nan 0.000 0.272 110 P C 0.325 177.596 177.300 -0.048 0.000 1.230 110 P CA -0.251 62.799 63.100 -0.083 0.000 0.788 110 P CB 0.760 32.383 31.700 -0.128 0.000 0.949 111 S N 1.055 116.739 115.700 -0.027 0.000 2.617 111 S HA 0.027 4.497 4.470 0.000 0.000 0.259 111 S C 1.343 175.953 174.600 0.016 0.000 1.301 111 S CA -0.442 57.754 58.200 -0.006 0.000 0.984 111 S CB 0.251 63.451 63.200 -0.001 0.000 0.954 111 S HN 0.385 nan 8.310 nan 0.000 0.572 112 Q N 0.303 120.120 119.800 0.029 0.000 2.170 112 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 112 Q C 1.992 178.048 176.000 0.093 0.000 0.976 112 Q CA 1.877 57.715 55.803 0.060 0.000 0.858 112 Q CB -0.671 28.092 28.738 0.041 0.000 0.907 112 Q HN 0.932 nan 8.270 nan 0.000 0.433 113 E N 0.225 120.465 120.200 0.067 0.000 2.106 113 E HA -0.088 4.262 4.350 0.000 0.000 0.192 113 E C 1.957 178.640 176.600 0.139 0.000 0.984 113 E CA 1.418 57.877 56.400 0.098 0.000 0.806 113 E CB -0.636 29.094 29.700 0.050 0.000 0.750 113 E HN 0.341 nan 8.360 nan 0.000 0.458 114 G N 0.753 109.597 108.800 0.073 0.000 2.418 114 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 114 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 114 G C 1.600 176.519 174.900 0.033 0.000 1.158 114 G CA 0.892 46.016 45.100 0.040 0.000 0.771 114 G HN 0.302 nan 8.290 nan 0.000 0.545 115 L N -0.986 120.262 121.223 0.043 0.000 2.046 115 L HA -0.091 4.249 4.340 0.000 0.000 0.208 115 L C 2.580 179.585 176.870 0.226 0.000 1.077 115 L CA 1.325 56.196 54.840 0.052 0.000 0.747 115 L CB -0.505 41.649 42.059 0.158 0.000 0.896 115 L HN 0.307 nan 8.230 nan 0.000 0.432 116 Y N 0.821 121.209 120.300 0.146 0.000 2.145 116 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 116 Y C 2.778 178.764 175.900 0.143 0.000 1.145 116 Y CA 1.604 59.803 58.100 0.166 0.000 1.148 116 Y CB -0.104 38.416 38.460 0.100 0.000 0.981 116 Y HN 0.159 nan 8.280 nan 0.000 0.507 117 Q N -0.988 118.874 119.800 0.104 0.000 2.167 117 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 117 Q C 2.094 178.069 176.000 -0.042 0.000 0.970 117 Q CA 1.856 57.654 55.803 -0.009 0.000 0.855 117 Q CB -0.650 28.136 28.738 0.078 0.000 0.911 117 Q HN 0.738 nan 8.270 nan 0.000 0.438 118 H N -0.202 118.778 119.070 -0.150 0.000 2.276 118 H HA -0.098 4.458 4.556 0.000 0.000 0.301 118 H C 1.524 176.715 175.328 -0.227 0.000 1.073 118 H CA 1.693 57.591 56.048 -0.250 0.000 1.311 118 H CB -0.120 29.392 29.762 -0.416 0.000 1.379 118 H HN 0.076 nan 8.280 nan 0.000 0.494 119 F N 1.013 121.008 119.950 0.075 0.000 2.234 119 F HA -0.020 4.507 4.527 0.000 0.000 0.299 119 F C 2.616 178.352 175.800 -0.107 0.000 1.087 119 F CA 1.326 59.325 58.000 -0.002 0.000 1.340 119 F CB -0.394 38.651 39.000 0.075 0.000 1.031 119 F HN 0.194 nan 8.300 nan 0.000 0.500 120 K N 0.550 120.923 120.400 -0.044 0.000 2.026 120 K HA -0.145 4.175 4.320 0.000 0.000 0.208 120 K C 2.316 178.882 176.600 -0.058 0.000 1.048 120 K CA 1.269 57.463 56.287 -0.155 0.000 0.929 120 K CB -0.326 31.907 32.500 -0.447 0.000 0.713 120 K HN 0.166 nan 8.250 nan 0.000 0.439 121 A N 1.421 124.204 122.820 -0.062 0.000 1.908 121 A HA -0.155 4.165 4.320 0.000 0.000 0.218 121 A C 2.105 179.729 177.584 0.066 0.000 1.181 121 A CA 1.623 53.669 52.037 0.015 0.000 0.627 121 A CB -0.644 18.319 19.000 -0.062 0.000 0.818 121 A HN 0.368 nan 8.150 nan 0.000 0.445 122 I N -0.150 120.383 120.570 -0.061 0.000 2.118 122 I HA -0.338 3.832 4.170 0.000 0.000 0.241 122 I C 2.973 179.132 176.117 0.070 0.000 1.070 122 I CA 1.316 62.595 61.300 -0.035 0.000 1.327 122 I CB -0.350 37.614 38.000 -0.061 0.000 1.034 122 I HN 0.360 nan 8.210 nan 0.000 0.405 123 A N 0.015 122.876 122.820 0.068 0.000 1.933 123 A HA -0.229 4.091 4.320 0.000 0.000 0.218 123 A C 2.178 179.794 177.584 0.054 0.000 1.175 123 A CA 1.708 53.780 52.037 0.059 0.000 0.628 123 A CB -0.586 18.440 19.000 0.044 0.000 0.814 123 A HN 0.472 nan 8.150 nan 0.000 0.444 124 E N -1.431 118.808 120.200 0.064 0.000 2.347 124 E HA -0.124 4.226 4.350 0.000 0.000 0.196 124 E C 0.693 177.251 176.600 -0.070 0.000 1.008 124 E CA 0.647 57.050 56.400 0.004 0.000 0.852 124 E CB -0.066 29.628 29.700 -0.011 0.000 0.783 124 E HN 0.812 nan 8.360 nan 0.000 0.505 125 H N -1.309 117.749 119.070 -0.020 0.000 2.520 125 H HA 0.211 4.767 4.556 -0.000 0.000 0.284 125 H C -0.363 174.960 175.328 -0.010 0.000 1.037 125 H CA 0.339 56.375 56.048 -0.020 0.000 1.168 125 H CB 0.905 30.648 29.762 -0.033 0.000 1.497 125 H HN -0.121 nan 8.280 nan 0.000 0.547 126 T N -1.472 113.127 114.554 0.075 0.000 2.853 126 T HA 0.134 4.484 4.350 0.000 0.000 0.311 126 T C -0.275 174.447 174.700 0.036 0.000 1.307 126 T CA -0.694 61.440 62.100 0.058 0.000 1.019 126 T CB 1.418 70.330 68.868 0.073 0.000 1.264 126 T HN 0.008 nan 8.240 nan 0.000 0.497 127 D N 1.272 121.693 120.400 0.036 0.000 2.389 127 D HA 0.181 4.821 4.640 0.000 0.000 0.206 127 D C 0.398 176.722 176.300 0.039 0.000 1.055 127 D CA 0.044 54.062 54.000 0.031 0.000 0.856 127 D CB 0.290 41.107 40.800 0.027 0.000 0.957 127 D HN 0.193 nan 8.370 nan 0.000 0.509 128 L N 2.218 123.471 121.223 0.051 0.000 2.453 128 L HA 0.193 4.533 4.340 0.000 0.000 0.272 128 L C -2.010 174.879 176.870 0.031 0.000 1.182 128 L CA -1.847 53.027 54.840 0.057 0.000 0.858 128 L CB -0.298 41.807 42.059 0.076 0.000 1.120 128 L HN -0.240 nan 8.230 nan 0.000 0.474 129 P HA 0.004 nan 4.420 nan 0.000 0.264 129 P C -0.845 176.386 177.300 -0.114 0.000 1.183 129 P CA 0.109 63.163 63.100 -0.077 0.000 0.763 129 P CB 0.381 32.014 31.700 -0.111 0.000 0.807 130 Q N 2.797 122.511 119.800 -0.143 0.000 2.331 130 Q HA 0.458 4.798 4.340 0.000 0.000 0.267 130 Q C -0.289 175.588 176.000 -0.205 0.000 1.006 130 Q CA -0.439 55.299 55.803 -0.109 0.000 0.818 130 Q CB 1.871 30.592 28.738 -0.029 0.000 1.276 130 Q HN 0.456 nan 8.270 nan 0.000 0.450 131 I N 3.448 123.904 120.570 -0.190 0.000 2.330 131 I HA 0.149 4.319 4.170 0.000 0.000 0.289 131 I C -0.253 175.798 176.117 -0.110 0.000 1.001 131 I CA -0.881 60.292 61.300 -0.212 0.000 1.193 131 I CB 0.850 38.717 38.000 -0.221 0.000 1.345 131 I HN 0.235 nan 8.210 nan 0.000 0.461 132 L N 6.711 127.842 121.223 -0.155 0.000 2.483 132 L HA 0.149 4.489 4.340 0.000 0.000 0.275 132 L C -0.410 176.505 176.870 0.076 0.000 1.220 132 L CA 0.580 55.304 54.840 -0.194 0.000 0.833 132 L CB -0.140 41.743 42.059 -0.294 0.000 1.102 132 L HN 0.369 nan 8.230 nan 0.000 0.490 133 F N 3.202 123.133 119.950 -0.031 0.000 2.617 133 F HA 0.401 4.928 4.527 -0.000 0.000 0.325 133 F C -0.571 175.287 175.800 0.096 0.000 1.179 133 F CA -1.490 56.537 58.000 0.045 0.000 0.965 133 F CB 1.096 40.142 39.000 0.077 0.000 1.232 133 F HN 0.530 nan 8.300 nan 0.000 0.461 134 N N 4.361 123.091 118.700 0.049 0.000 2.407 134 N HA 0.567 5.307 4.740 0.000 0.000 0.277 134 N C -1.826 173.554 175.510 -0.218 0.000 0.995 134 N CA -0.258 52.735 53.050 -0.095 0.000 0.903 134 N CB 1.890 40.402 38.487 0.042 0.000 1.218 134 N HN 0.468 nan 8.380 nan 0.000 0.487 135 V N 6.823 126.539 119.914 -0.329 0.000 2.666 135 V HA 0.399 4.519 4.120 0.000 0.000 0.261 135 V C -2.083 173.930 176.094 -0.135 0.000 0.892 135 V CA -1.448 60.700 62.300 -0.254 0.000 0.937 135 V CB 1.427 32.982 31.823 -0.447 0.000 1.063 135 V HN 0.623 nan 8.190 nan 0.000 0.494 136 P HA -0.142 nan 4.420 nan 0.000 0.217 136 P C 1.834 179.121 177.300 -0.021 0.000 1.148 136 P CA 2.118 65.198 63.100 -0.033 0.000 0.828 136 P CB 0.187 31.878 31.700 -0.015 0.000 0.783 137 S N -1.043 114.643 115.700 -0.023 0.000 2.447 137 S HA -0.081 4.389 4.470 0.000 0.000 0.233 137 S C 1.938 176.538 174.600 0.001 0.000 1.006 137 S CA 0.738 58.932 58.200 -0.009 0.000 0.957 137 S CB -0.676 62.516 63.200 -0.014 0.000 0.773 137 S HN 0.131 nan 8.310 nan 0.000 0.507 138 R N 0.658 121.152 120.500 -0.010 0.000 2.156 138 R HA 0.080 4.420 4.340 0.000 0.000 0.207 138 R C 2.388 178.706 176.300 0.029 0.000 1.040 138 R CA 1.432 57.533 56.100 0.001 0.000 1.013 138 R CB -0.242 30.046 30.300 -0.019 0.000 0.931 138 R HN 0.736 nan 8.270 nan 0.000 0.465 139 T N -4.113 110.458 114.554 0.029 0.000 3.015 139 T HA 0.183 4.533 4.350 0.000 0.000 0.250 139 T C 1.450 176.197 174.700 0.079 0.000 1.057 139 T CA 0.609 62.765 62.100 0.095 0.000 1.066 139 T CB 0.857 69.760 68.868 0.057 0.000 0.959 139 T HN 0.308 nan 8.240 nan 0.000 0.488 140 G N 1.040 109.861 108.800 0.035 0.000 2.159 140 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 140 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 140 G C 0.336 175.232 174.900 -0.006 0.000 0.977 140 G CA 0.332 45.440 45.100 0.012 0.000 0.652 140 G HN 1.539 nan 8.290 nan 0.000 0.531 141 C N -1.044 118.253 119.300 -0.005 0.000 3.173 141 C HA 0.839 5.299 4.460 0.000 0.000 0.310 141 C C -1.245 173.744 174.990 -0.002 0.000 1.306 141 C CA -0.592 58.420 59.018 -0.010 0.000 1.426 141 C CB 2.320 30.047 27.740 -0.023 0.000 1.800 141 C HN 0.437 nan 8.230 nan 0.000 0.470 142 D N 2.205 122.610 120.400 0.008 0.000 2.473 142 D HA 0.392 5.032 4.640 0.000 0.000 0.253 142 D C -1.049 175.274 176.300 0.039 0.000 1.233 142 D CA -0.151 53.860 54.000 0.018 0.000 0.908 142 D CB 1.560 42.367 40.800 0.013 0.000 1.170 142 D HN 0.759 nan 8.370 nan 0.000 0.558 143 L N 5.371 126.630 121.223 0.060 0.000 2.433 143 L HA 0.330 4.670 4.340 0.000 0.000 0.284 143 L C -0.724 176.188 176.870 0.070 0.000 1.120 143 L CA -0.023 54.871 54.840 0.090 0.000 0.879 143 L CB -0.170 41.967 42.059 0.130 0.000 1.232 143 L HN 0.378 nan 8.230 nan 0.000 0.454 144 L N 7.251 128.507 121.223 0.056 0.000 2.452 144 L HA 0.235 4.575 4.340 0.000 0.000 0.267 144 L C -1.021 175.872 176.870 0.039 0.000 1.188 144 L CA -1.530 53.334 54.840 0.040 0.000 0.821 144 L CB -0.075 41.999 42.059 0.026 0.000 1.102 144 L HN 0.439 nan 8.230 nan 0.000 0.470 145 P HA -0.242 nan 4.420 nan 0.000 0.216 145 P C 1.341 178.638 177.300 -0.005 0.000 1.154 145 P CA 1.275 64.384 63.100 0.015 0.000 0.865 145 P CB 0.167 31.872 31.700 0.008 0.000 0.789 146 E N -0.796 119.401 120.200 -0.005 0.000 2.070 146 E HA -0.191 4.159 4.350 0.000 0.000 0.197 146 E C 1.479 178.070 176.600 -0.014 0.000 1.004 146 E CA 2.109 58.498 56.400 -0.018 0.000 0.805 146 E CB -0.613 29.076 29.700 -0.018 0.000 0.744 146 E HN 0.145 nan 8.360 nan 0.000 0.451 147 T N 0.381 114.944 114.554 0.016 0.000 2.867 147 T HA -0.088 4.262 4.350 0.000 0.000 0.268 147 T C 1.929 176.670 174.700 0.069 0.000 1.057 147 T CA 1.114 63.247 62.100 0.056 0.000 1.136 147 T CB -0.103 68.824 68.868 0.099 0.000 0.874 147 T HN 0.047 nan 8.240 nan 0.000 0.466 148 V N 1.703 121.636 119.914 0.031 0.000 2.343 148 V HA -0.113 4.007 4.120 0.000 0.000 0.247 148 V C 2.909 178.930 176.094 -0.122 0.000 1.051 148 V CA 1.941 64.234 62.300 -0.011 0.000 1.036 148 V CB -1.469 30.358 31.823 0.007 0.000 0.654 148 V HN 0.579 nan 8.190 nan 0.000 0.451 149 G N -0.389 108.337 108.800 -0.123 0.000 2.440 149 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 149 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 149 G C 1.757 176.599 174.900 -0.096 0.000 1.154 149 G CA 0.706 45.712 45.100 -0.157 0.000 0.767 149 G HN 0.330 nan 8.290 nan 0.000 0.552 150 R N -0.261 120.224 120.500 -0.025 0.000 2.080 150 R HA 0.008 4.348 4.340 0.000 0.000 0.236 150 R C 2.689 179.092 176.300 0.172 0.000 1.137 150 R CA 1.193 57.319 56.100 0.042 0.000 0.943 150 R CB -0.630 29.672 30.300 0.004 0.000 0.846 150 R HN 0.394 nan 8.270 nan 0.000 0.431 151 L N -0.149 121.182 121.223 0.180 0.000 2.217 151 L HA -0.050 4.290 4.340 0.000 0.000 0.211 151 L C 2.475 179.386 176.870 0.068 0.000 1.107 151 L CA 0.775 55.714 54.840 0.166 0.000 0.783 151 L CB -0.351 41.789 42.059 0.135 0.000 0.919 151 L HN 0.180 nan 8.230 nan 0.000 0.442 152 A N -0.102 122.680 122.820 -0.064 0.000 2.067 152 A HA -0.161 4.159 4.320 0.000 0.000 0.219 152 A C 2.212 179.778 177.584 -0.030 0.000 1.158 152 A CA 1.156 53.103 52.037 -0.151 0.000 0.661 152 A CB -0.258 18.306 19.000 -0.727 0.000 0.801 152 A HN 0.311 nan 8.150 nan 0.000 0.452 153 K N -0.234 120.163 120.400 -0.005 0.000 2.365 153 K HA 0.058 4.378 4.320 0.000 0.000 0.199 153 K C -0.050 176.582 176.600 0.053 0.000 1.045 153 K CA 0.185 56.488 56.287 0.026 0.000 0.962 153 K CB -0.093 32.428 32.500 0.033 0.000 0.759 153 K HN 0.301 nan 8.250 nan 0.000 0.469 154 V N 2.198 122.153 119.914 0.068 0.000 2.485 154 V HA -0.106 4.014 4.120 0.000 0.000 0.287 154 V C 1.480 177.607 176.094 0.054 0.000 1.022 154 V CA 0.221 62.555 62.300 0.057 0.000 1.067 154 V CB 1.156 33.006 31.823 0.045 0.000 0.967 154 V HN 0.140 nan 8.190 nan 0.000 0.479 155 K N 4.527 124.952 120.400 0.041 0.000 2.089 155 K HA -0.251 4.069 4.320 0.000 0.000 0.210 155 K C 1.678 178.298 176.600 0.034 0.000 1.048 155 K CA 2.466 58.776 56.287 0.037 0.000 0.926 155 K CB -0.843 31.673 32.500 0.027 0.000 0.714 155 K HN 0.889 nan 8.250 nan 0.000 0.448 156 N N -0.949 117.768 118.700 0.027 0.000 2.409 156 N HA 0.081 4.821 4.740 0.000 0.000 0.179 156 N C -0.036 175.472 175.510 -0.004 0.000 1.032 156 N CA 0.363 53.421 53.050 0.012 0.000 0.898 156 N CB 0.073 38.571 38.487 0.018 0.000 0.971 156 N HN 0.341 nan 8.380 nan 0.000 0.441 157 I N 2.157 122.744 120.570 0.029 0.000 2.312 157 I HA 0.090 4.260 4.170 0.000 0.000 0.291 157 I C 0.359 176.531 176.117 0.093 0.000 1.031 157 I CA -0.202 61.122 61.300 0.039 0.000 1.293 157 I CB 1.137 39.189 38.000 0.087 0.000 1.403 157 I HN 0.156 nan 8.210 nan 0.000 0.484 158 I N 2.439 122.923 120.570 -0.143 0.000 4.240 158 I HA 0.658 4.828 4.170 0.000 0.000 0.331 158 I C 0.542 176.089 176.117 -0.949 0.000 1.381 158 I CA -0.153 60.951 61.300 -0.326 0.000 1.136 158 I CB 0.578 38.372 38.000 -0.343 0.000 1.137 158 I HN 0.505 nan 8.210 nan 0.000 0.411 159 G N 0.770 108.857 108.800 -1.188 0.000 2.349 159 G HA2 0.577 4.537 3.960 0.000 0.000 0.294 159 G HA3 0.577 4.537 3.960 0.000 0.000 0.294 159 G C -2.227 172.292 174.900 -0.636 0.000 1.380 159 G CA -0.534 43.704 45.100 -1.436 0.000 0.811 159 G HN 0.188 nan 8.290 nan 0.000 0.519 160 I N -0.152 120.234 120.570 -0.306 0.000 2.607 160 I HA 0.603 4.773 4.170 0.000 0.000 0.290 160 I C -0.630 175.506 176.117 0.032 0.000 1.129 160 I CA -0.975 60.321 61.300 -0.007 0.000 1.042 160 I CB 2.041 40.159 38.000 0.196 0.000 1.242 160 I HN 0.488 nan 8.210 nan 0.000 0.421 161 K N 6.704 127.135 120.400 0.053 0.000 2.267 161 K HA 0.245 4.565 4.320 0.000 0.000 0.282 161 K C -0.714 176.002 176.600 0.194 0.000 1.078 161 K CA -0.346 55.973 56.287 0.052 0.000 0.903 161 K CB 0.717 33.173 32.500 -0.073 0.000 1.111 161 K HN 0.453 nan 8.250 nan 0.000 0.475 162 E N 3.569 123.828 120.200 0.099 0.000 2.055 162 E HA 0.237 4.587 4.350 0.000 0.000 0.274 162 E C -0.817 175.829 176.600 0.076 0.000 0.949 162 E CA -0.178 56.313 56.400 0.152 0.000 0.775 162 E CB 1.621 31.500 29.700 0.299 0.000 1.097 162 E HN 0.716 nan 8.360 nan 0.000 0.404 163 A N 3.045 125.943 122.820 0.131 0.000 2.637 163 A HA 0.074 4.394 4.320 0.000 0.000 0.293 163 A C 1.403 179.010 177.584 0.038 0.000 1.216 163 A CA 0.112 52.205 52.037 0.092 0.000 0.956 163 A CB -0.202 18.939 19.000 0.235 0.000 1.174 163 A HN 0.517 nan 8.150 nan 0.000 0.525 164 T N -3.965 110.618 114.554 0.048 0.000 2.951 164 T HA 0.256 4.606 4.350 0.000 0.000 0.268 164 T C 1.680 176.389 174.700 0.016 0.000 1.073 164 T CA 1.262 63.379 62.100 0.029 0.000 1.134 164 T CB -0.284 68.611 68.868 0.046 0.000 0.884 164 T HN 1.629 nan 8.240 nan 0.000 0.479 165 G N 1.620 110.436 108.800 0.027 0.000 2.162 165 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 165 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 165 G C -0.003 174.920 174.900 0.040 0.000 0.976 165 G CA 0.091 45.201 45.100 0.016 0.000 0.655 165 G HN 0.799 nan 8.290 nan 0.000 0.533 166 N N 0.468 119.205 118.700 0.062 0.000 2.546 166 N HA 0.485 5.225 4.740 0.000 0.000 0.238 166 N C 1.456 177.010 175.510 0.073 0.000 0.984 166 N CA -0.646 52.434 53.050 0.051 0.000 0.935 166 N CB 0.632 39.142 38.487 0.038 0.000 1.122 166 N HN 0.149 nan 8.380 nan 0.000 0.510 167 L N 1.689 122.945 121.223 0.055 0.000 2.465 167 L HA -0.069 4.271 4.340 0.000 0.000 0.224 167 L C 2.074 178.929 176.870 -0.024 0.000 1.145 167 L CA 1.021 55.884 54.840 0.038 0.000 0.834 167 L CB -0.486 41.583 42.059 0.016 0.000 0.944 167 L HN 0.586 nan 8.230 nan 0.000 0.451 168 T N -3.315 111.232 114.554 -0.012 0.000 2.929 168 T HA -0.149 4.201 4.350 0.000 0.000 0.271 168 T C 1.973 176.657 174.700 -0.027 0.000 1.085 168 T CA 0.503 62.587 62.100 -0.026 0.000 1.125 168 T CB -0.218 68.641 68.868 -0.013 0.000 0.874 168 T HN 0.200 nan 8.240 nan 0.000 0.494 169 R N 0.892 121.392 120.500 0.000 0.000 2.189 169 R HA 0.090 4.430 4.340 0.000 0.000 0.223 169 R C 2.433 178.719 176.300 -0.023 0.000 1.092 169 R CA 0.583 56.694 56.100 0.019 0.000 0.989 169 R CB -1.219 29.132 30.300 0.085 0.000 0.876 169 R HN 0.423 nan 8.270 nan 0.000 0.457 170 V N 1.979 121.812 119.914 -0.135 0.000 2.255 170 V HA -0.239 3.881 4.120 0.000 0.000 0.247 170 V C 1.900 177.909 176.094 -0.142 0.000 1.051 170 V CA 1.842 63.971 62.300 -0.285 0.000 1.018 170 V CB -0.412 31.071 31.823 -0.567 0.000 0.641 170 V HN 0.332 nan 8.190 nan 0.000 0.445 171 N N -0.699 117.933 118.700 -0.114 0.000 2.446 171 N HA -0.057 4.683 4.740 0.000 0.000 0.179 171 N C 1.894 177.380 175.510 -0.040 0.000 1.054 171 N CA 0.554 53.563 53.050 -0.069 0.000 0.905 171 N CB 0.084 38.529 38.487 -0.070 0.000 0.973 171 N HN 0.605 nan 8.380 nan 0.000 0.448 172 Q N 0.405 120.186 119.800 -0.033 0.000 2.083 172 Q HA 0.043 4.383 4.340 0.000 0.000 0.198 172 Q C 1.916 177.907 176.000 -0.015 0.000 0.969 172 Q CA 0.905 56.697 55.803 -0.019 0.000 0.838 172 Q CB 0.163 28.895 28.738 -0.011 0.000 0.900 172 Q HN 0.358 nan 8.270 nan 0.000 0.436 173 I N 0.516 121.085 120.570 -0.002 0.000 2.277 173 I HA -0.231 3.939 4.170 0.000 0.000 0.243 173 I C 2.437 178.552 176.117 -0.003 0.000 1.094 173 I CA 0.876 62.180 61.300 0.007 0.000 1.393 173 I CB -0.191 37.852 38.000 0.072 0.000 1.078 173 I HN 0.096 nan 8.210 nan 0.000 0.417 174 K N 1.575 121.987 120.400 0.020 0.000 2.074 174 K HA -0.266 4.054 4.320 0.000 0.000 0.209 174 K C 1.981 178.584 176.600 0.006 0.000 1.048 174 K CA 2.148 58.457 56.287 0.037 0.000 0.926 174 K CB -0.137 32.381 32.500 0.028 0.000 0.713 174 K HN 0.508 nan 8.250 nan 0.000 0.444 175 E N -0.165 120.028 120.200 -0.012 0.000 2.418 175 E HA -0.145 4.205 4.350 0.000 0.000 0.197 175 E C 1.347 177.928 176.600 -0.032 0.000 1.026 175 E CA 0.521 56.910 56.400 -0.017 0.000 0.862 175 E CB 0.148 29.837 29.700 -0.018 0.000 0.799 175 E HN 0.198 nan 8.360 nan 0.000 0.518 176 L N 1.040 122.232 121.223 -0.051 0.000 2.590 176 L HA 0.190 4.530 4.340 0.000 0.000 0.227 176 L C 0.692 177.490 176.870 -0.120 0.000 1.099 176 L CA 0.170 54.965 54.840 -0.076 0.000 0.872 176 L CB 1.041 43.053 42.059 -0.078 0.000 1.088 176 L HN 0.222 nan 8.230 nan 0.000 0.479 177 V N -4.238 115.594 119.914 -0.137 0.000 3.158 177 V HA 0.800 4.920 4.120 0.000 0.000 0.315 177 V C 0.282 176.332 176.094 -0.073 0.000 1.148 177 V CA -0.687 61.489 62.300 -0.206 0.000 1.042 177 V CB 1.395 32.921 31.823 -0.495 0.000 1.101 177 V HN 0.156 nan 8.190 nan 0.000 0.448 178 S N -0.401 115.275 115.700 -0.039 0.000 2.624 178 S HA 0.423 4.893 4.470 0.000 0.000 0.263 178 S C 1.056 175.707 174.600 0.085 0.000 1.287 178 S CA 0.367 58.585 58.200 0.030 0.000 0.990 178 S CB 0.627 63.849 63.200 0.037 0.000 0.950 178 S HN 1.510 nan 8.310 nan 0.000 0.561 179 D N -0.317 120.128 120.400 0.075 0.000 2.263 179 D HA 0.028 4.668 4.640 0.000 0.000 0.208 179 D C 1.644 177.990 176.300 0.077 0.000 0.971 179 D CA 1.613 55.668 54.000 0.090 0.000 0.867 179 D CB -1.558 39.287 40.800 0.074 0.000 0.929 179 D HN 0.892 nan 8.370 nan 0.000 0.492 180 D N -1.090 119.352 120.400 0.070 0.000 2.269 180 D HA 0.239 4.879 4.640 0.000 0.000 0.208 180 D C 0.821 177.132 176.300 0.019 0.000 0.963 180 D CA -0.039 53.984 54.000 0.038 0.000 0.864 180 D CB -0.500 40.329 40.800 0.049 0.000 0.936 180 D HN 0.504 nan 8.370 nan 0.000 0.505 181 F N 0.912 120.813 119.950 -0.081 0.000 2.504 181 F HA 0.379 4.906 4.527 0.000 0.000 0.369 181 F C 0.301 176.003 175.800 -0.163 0.000 1.082 181 F CA -0.575 57.368 58.000 -0.094 0.000 1.216 181 F CB 1.199 40.173 39.000 -0.044 0.000 1.108 181 F HN -0.033 nan 8.300 nan 0.000 0.554 182 V N 7.355 126.929 119.914 -0.566 0.000 2.567 182 V HA 0.315 4.435 4.120 0.000 0.000 0.289 182 V C -0.106 175.876 176.094 -0.187 0.000 1.049 182 V CA -0.766 61.272 62.300 -0.437 0.000 0.969 182 V CB 1.485 33.101 31.823 -0.346 0.000 0.995 182 V HN 0.513 nan 8.190 nan 0.000 0.471 183 L N 5.801 127.157 121.223 0.220 0.000 2.343 183 L HA 0.569 4.909 4.340 0.000 0.000 0.278 183 L C -1.165 176.015 176.870 0.517 0.000 0.996 183 L CA -0.508 54.582 54.840 0.417 0.000 0.831 183 L CB 1.572 43.911 42.059 0.467 0.000 1.232 183 L HN 0.307 nan 8.230 nan 0.000 0.413 184 L N 2.108 123.508 121.223 0.295 0.000 2.385 184 L HA 0.445 4.785 4.340 0.000 0.000 0.273 184 L C 0.269 176.837 176.870 -0.503 0.000 0.990 184 L CA -0.054 54.791 54.840 0.009 0.000 0.821 184 L CB 1.946 43.987 42.059 -0.030 0.000 1.279 184 L HN 0.572 nan 8.230 nan 0.000 0.412 185 S N 1.414 116.539 115.700 -0.958 0.000 2.562 185 S HA 0.470 4.940 4.470 0.000 0.000 0.281 185 S C 0.873 175.203 174.600 -0.450 0.000 1.333 185 S CA 0.260 57.769 58.200 -1.150 0.000 1.052 185 S CB 0.753 63.428 63.200 -0.875 0.000 0.884 185 S HN 0.839 nan 8.310 nan 0.000 0.506 186 G N 2.244 110.867 108.800 -0.295 0.000 3.774 186 G HA2 0.283 4.243 3.960 0.000 0.000 0.287 186 G HA3 0.283 4.243 3.960 0.000 0.000 0.287 186 G C -0.629 174.236 174.900 -0.059 0.000 1.030 186 G CA -0.338 44.704 45.100 -0.097 0.000 0.824 186 G HN 0.702 nan 8.290 nan 0.000 0.518 187 D N -0.407 119.915 120.400 -0.130 0.000 2.336 187 D HA 0.197 4.837 4.640 0.000 0.000 0.248 187 D C 0.628 176.842 176.300 -0.144 0.000 1.326 187 D CA -0.496 53.428 54.000 -0.126 0.000 0.973 187 D CB 0.980 41.708 40.800 -0.119 0.000 1.255 187 D HN -0.134 nan 8.370 nan 0.000 0.558 188 D N 2.309 122.656 120.400 -0.087 0.000 2.158 188 D HA -0.201 4.439 4.640 0.000 0.000 0.197 188 D C 1.773 177.714 176.300 -0.597 0.000 0.995 188 D CA 1.293 55.202 54.000 -0.152 0.000 0.846 188 D CB 0.235 41.184 40.800 0.250 0.000 0.941 188 D HN 0.551 nan 8.370 nan 0.000 0.456 189 A N 0.655 123.255 122.820 -0.367 0.000 2.015 189 A HA -0.105 4.215 4.320 0.000 0.000 0.219 189 A C 2.131 179.580 177.584 -0.225 0.000 1.163 189 A CA 1.765 53.608 52.037 -0.323 0.000 0.646 189 A CB -0.095 18.850 19.000 -0.093 0.000 0.806 189 A HN 0.291 nan 8.150 nan 0.000 0.448 190 S N -1.793 113.811 115.700 -0.161 0.000 2.578 190 S HA 0.538 5.008 4.470 0.000 0.000 0.231 190 S C 1.530 176.122 174.600 -0.014 0.000 0.994 190 S CA 0.598 58.763 58.200 -0.059 0.000 0.956 190 S CB 0.207 63.401 63.200 -0.009 0.000 0.870 190 S HN 0.659 nan 8.310 nan 0.000 0.494 191 A N 1.900 124.666 122.820 -0.090 0.000 1.930 191 A HA 0.121 4.441 4.320 0.000 0.000 0.217 191 A C 2.045 179.682 177.584 0.088 0.000 1.175 191 A CA 1.322 53.339 52.037 -0.033 0.000 0.627 191 A CB -0.686 18.261 19.000 -0.090 0.000 0.815 191 A HN 0.525 nan 8.150 nan 0.000 0.443 192 L N 0.237 121.498 121.223 0.064 0.000 2.027 192 L HA -0.136 4.204 4.340 0.000 0.000 0.206 192 L C 1.617 178.546 176.870 0.098 0.000 1.074 192 L CA 2.405 57.317 54.840 0.120 0.000 0.745 192 L CB -0.775 41.360 42.059 0.126 0.000 0.898 192 L HN 0.332 nan 8.230 nan 0.000 0.433 193 D N -0.822 119.611 120.400 0.054 0.000 2.133 193 D HA -0.276 4.364 4.640 0.000 0.000 0.195 193 D C 2.066 178.387 176.300 0.034 0.000 0.997 193 D CA 1.621 55.624 54.000 0.004 0.000 0.840 193 D CB -0.419 40.386 40.800 0.007 0.000 0.947 193 D HN 0.398 nan 8.370 nan 0.000 0.452 194 F N 0.899 120.824 119.950 -0.041 0.000 2.126 194 F HA -0.175 4.352 4.527 0.000 0.000 0.299 194 F C 2.418 178.205 175.800 -0.022 0.000 1.096 194 F CA 1.358 59.343 58.000 -0.025 0.000 1.255 194 F CB -0.179 38.818 39.000 -0.006 0.000 0.997 194 F HN -0.137 nan 8.300 nan 0.000 0.479 195 M N -0.501 119.265 119.600 0.275 0.000 2.132 195 M HA -0.231 4.249 4.480 0.000 0.000 0.263 195 M C 2.323 178.671 176.300 0.080 0.000 1.065 195 M CA 1.715 57.132 55.300 0.194 0.000 1.122 195 M CB -0.638 32.116 32.600 0.257 0.000 1.365 195 M HN 0.240 nan 8.290 nan 0.000 0.411 196 Q N 0.858 120.608 119.800 -0.084 0.000 2.234 196 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 196 Q C 1.625 177.422 176.000 -0.339 0.000 0.980 196 Q CA 1.144 56.609 55.803 -0.564 0.000 0.869 196 Q CB -0.047 28.171 28.738 -0.866 0.000 0.912 196 Q HN 0.519 nan 8.270 nan 0.000 0.436 197 L N -1.499 119.587 121.223 -0.228 0.000 2.599 197 L HA 0.153 4.493 4.340 0.000 0.000 0.230 197 L C 1.153 177.907 176.870 -0.193 0.000 1.141 197 L CA 0.596 55.310 54.840 -0.210 0.000 0.877 197 L CB 0.425 42.344 42.059 -0.233 0.000 1.009 197 L HN 0.481 nan 8.230 nan 0.000 0.447 198 G N -1.091 107.603 108.800 -0.176 0.000 2.227 198 G HA2 -0.168 3.792 3.960 0.000 0.000 0.168 198 G HA3 -0.168 3.792 3.960 0.000 0.000 0.168 198 G C 0.560 175.274 174.900 -0.310 0.000 1.006 198 G CA -0.468 44.520 45.100 -0.186 0.000 0.684 198 G HN 0.424 nan 8.290 nan 0.000 0.489 199 G N -0.704 107.944 108.800 -0.252 0.000 2.554 199 G HA2 0.431 4.391 3.960 0.000 0.000 0.238 199 G HA3 0.431 4.391 3.960 0.000 0.000 0.238 199 G C 0.361 175.202 174.900 -0.098 0.000 1.259 199 G CA 0.263 45.342 45.100 -0.035 0.000 0.843 199 G HN 0.434 nan 8.290 nan 0.000 0.582 200 H N -0.210 118.996 119.070 0.226 0.000 2.622 200 H HA 0.402 4.958 4.556 0.000 0.000 0.269 200 H C 1.320 176.725 175.328 0.129 0.000 0.977 200 H CA 0.779 56.916 56.048 0.148 0.000 1.179 200 H CB 0.939 30.768 29.762 0.111 0.000 1.458 200 H HN 0.882 nan 8.280 nan 0.000 0.531 201 G N -0.719 108.219 108.800 0.230 0.000 2.344 201 G HA2 0.301 4.261 3.960 0.000 0.000 0.282 201 G HA3 0.301 4.261 3.960 0.000 0.000 0.282 201 G C -1.886 173.046 174.900 0.054 0.000 1.281 201 G CA -0.050 45.128 45.100 0.130 0.000 0.877 201 G HN 0.178 nan 8.290 nan 0.000 0.494 202 V N -0.044 119.871 119.914 0.001 0.000 2.851 202 V HA 0.688 4.808 4.120 0.000 0.000 0.307 202 V C -1.143 174.914 176.094 -0.061 0.000 1.129 202 V CA -0.837 61.421 62.300 -0.070 0.000 0.932 202 V CB 1.628 33.423 31.823 -0.048 0.000 1.024 202 V HN 0.783 nan 8.190 nan 0.000 0.426 203 I N 5.781 126.291 120.570 -0.101 0.000 2.291 203 I HA 0.443 4.613 4.170 0.000 0.000 0.290 203 I C 0.283 176.358 176.117 -0.069 0.000 1.050 203 I CA 0.274 61.513 61.300 -0.101 0.000 1.245 203 I CB 1.480 39.381 38.000 -0.164 0.000 1.405 203 I HN 0.662 nan 8.210 nan 0.000 0.478 204 S N 4.687 120.372 115.700 -0.025 0.000 2.503 204 S HA 0.440 4.910 4.470 0.000 0.000 0.301 204 S C 0.705 175.343 174.600 0.064 0.000 1.087 204 S CA -0.715 57.510 58.200 0.042 0.000 1.042 204 S CB 1.846 65.087 63.200 0.069 0.000 1.043 204 S HN 0.352 nan 8.310 nan 0.000 0.489 205 V N 4.300 124.291 119.914 0.128 0.000 2.500 205 V HA -0.033 4.087 4.120 0.000 0.000 0.243 205 V C 2.520 178.674 176.094 0.100 0.000 1.039 205 V CA 1.889 64.252 62.300 0.106 0.000 1.053 205 V CB -1.116 30.785 31.823 0.130 0.000 0.695 205 V HN 0.945 nan 8.190 nan 0.000 0.463 206 T N 1.101 115.748 114.554 0.156 0.000 2.778 206 T HA -0.226 4.124 4.350 0.000 0.000 0.269 206 T C 1.982 176.747 174.700 0.108 0.000 1.050 206 T CA 1.715 63.887 62.100 0.120 0.000 1.137 206 T CB -0.402 68.549 68.868 0.139 0.000 0.860 206 T HN 0.558 nan 8.240 nan 0.000 0.468 207 A N 1.563 124.460 122.820 0.128 0.000 2.067 207 A HA -0.102 4.218 4.320 0.000 0.000 0.219 207 A C 2.070 179.818 177.584 0.274 0.000 1.158 207 A CA 1.551 53.682 52.037 0.157 0.000 0.661 207 A CB -0.774 18.293 19.000 0.112 0.000 0.801 207 A HN 0.557 nan 8.150 nan 0.000 0.452 208 N N -0.395 118.442 118.700 0.229 0.000 2.192 208 N HA -0.150 4.590 4.740 0.000 0.000 0.188 208 N C 1.284 176.930 175.510 0.225 0.000 1.013 208 N CA 2.121 55.334 53.050 0.273 0.000 0.863 208 N CB -0.078 38.486 38.487 0.129 0.000 0.990 208 N HN 0.562 nan 8.380 nan 0.000 0.430 209 V N -5.461 114.543 119.914 0.149 0.000 3.502 209 V HA 0.640 4.760 4.120 0.000 0.000 0.288 209 V C 0.382 176.553 176.094 0.129 0.000 1.461 209 V CA 0.209 62.547 62.300 0.062 0.000 1.029 209 V CB 0.521 32.338 31.823 -0.009 0.000 0.843 209 V HN 0.083 nan 8.190 nan 0.000 0.438 210 A N 0.076 122.996 122.820 0.167 0.000 3.045 210 A HA 0.872 5.192 4.320 0.000 0.000 0.244 210 A C 1.364 179.010 177.584 0.102 0.000 0.917 210 A CA 0.497 52.605 52.037 0.118 0.000 1.075 210 A CB 0.323 19.352 19.000 0.047 0.000 1.202 210 A HN 0.790 nan 8.150 nan 0.000 0.486 211 A N -0.016 122.872 122.820 0.113 0.000 1.933 211 A HA -0.084 4.236 4.320 0.000 0.000 0.218 211 A C 2.232 179.774 177.584 -0.071 0.000 1.175 211 A CA 1.909 53.931 52.037 -0.025 0.000 0.628 211 A CB -0.389 18.410 19.000 -0.334 0.000 0.814 211 A HN 0.560 nan 8.150 nan 0.000 0.444 212 R N -0.102 120.349 120.500 -0.083 0.000 2.066 212 R HA -0.107 4.233 4.340 0.000 0.000 0.232 212 R C 1.853 178.141 176.300 -0.019 0.000 1.131 212 R CA 1.865 57.929 56.100 -0.061 0.000 0.955 212 R CB -1.306 28.968 30.300 -0.045 0.000 0.851 212 R HN 0.747 nan 8.270 nan 0.000 0.432 213 D N -0.210 120.192 120.400 0.004 0.000 2.117 213 D HA -0.104 4.536 4.640 0.000 0.000 0.197 213 D C 2.039 178.356 176.300 0.028 0.000 0.987 213 D CA 1.472 55.481 54.000 0.016 0.000 0.829 213 D CB -0.172 40.639 40.800 0.019 0.000 0.961 213 D HN 0.247 nan 8.370 nan 0.000 0.460 214 M N 0.767 120.389 119.600 0.036 0.000 2.086 214 M HA -0.082 4.398 4.480 0.000 0.000 0.261 214 M C 2.370 178.692 176.300 0.036 0.000 1.067 214 M CA 0.790 56.123 55.300 0.056 0.000 1.116 214 M CB -1.101 31.540 32.600 0.070 0.000 1.348 214 M HN -0.058 nan 8.290 nan 0.000 0.407 215 A N -0.548 122.278 122.820 0.010 0.000 1.902 215 A HA -0.229 4.091 4.320 0.000 0.000 0.217 215 A C 2.106 179.685 177.584 -0.007 0.000 1.181 215 A CA 2.017 54.050 52.037 -0.006 0.000 0.623 215 A CB -0.708 18.275 19.000 -0.029 0.000 0.818 215 A HN 0.510 nan 8.150 nan 0.000 0.443 216 Q N -0.687 119.109 119.800 -0.007 0.000 2.123 216 Q HA -0.075 4.265 4.340 0.000 0.000 0.199 216 Q C 2.013 178.014 176.000 0.002 0.000 0.966 216 Q CA 1.932 57.729 55.803 -0.010 0.000 0.845 216 Q CB -0.380 28.353 28.738 -0.009 0.000 0.907 216 Q HN 0.667 nan 8.270 nan 0.000 0.439 217 M N -0.981 118.635 119.600 0.027 0.000 2.086 217 M HA -0.199 4.281 4.480 0.000 0.000 0.261 217 M C 1.812 178.140 176.300 0.047 0.000 1.067 217 M CA 1.779 57.110 55.300 0.051 0.000 1.116 217 M CB -0.222 32.431 32.600 0.088 0.000 1.348 217 M HN 0.410 nan 8.290 nan 0.000 0.407 218 C N 0.498 119.824 119.300 0.044 0.000 2.435 218 C HA -0.116 4.344 4.460 0.000 0.000 0.279 218 C C 2.675 177.667 174.990 0.003 0.000 1.321 218 C CA 1.328 60.372 59.018 0.043 0.000 1.752 218 C CB -1.112 26.654 27.740 0.043 0.000 1.959 218 C HN 0.634 nan 8.230 nan 0.000 0.500 219 K N 1.005 121.391 120.400 -0.023 0.000 2.025 219 K HA -0.087 4.233 4.320 0.000 0.000 0.207 219 K C 1.893 178.424 176.600 -0.114 0.000 1.049 219 K CA 1.410 57.661 56.287 -0.060 0.000 0.933 219 K CB -0.367 32.097 32.500 -0.060 0.000 0.714 219 K HN 0.401 nan 8.250 nan 0.000 0.438 220 L N 0.915 122.072 121.223 -0.110 0.000 2.042 220 L HA -0.194 4.146 4.340 0.000 0.000 0.210 220 L C 2.761 179.489 176.870 -0.237 0.000 1.076 220 L CA 1.383 56.124 54.840 -0.165 0.000 0.749 220 L CB -0.644 41.375 42.059 -0.067 0.000 0.893 220 L HN 0.391 nan 8.230 nan 0.000 0.432 221 A N -0.064 122.663 122.820 -0.155 0.000 1.898 221 A HA -0.129 4.191 4.320 0.000 0.000 0.216 221 A C 2.524 179.970 177.584 -0.230 0.000 1.181 221 A CA 1.582 53.498 52.037 -0.202 0.000 0.620 221 A CB -0.726 18.354 19.000 0.134 0.000 0.819 221 A HN 0.389 nan 8.150 nan 0.000 0.442 222 A N -0.365 122.394 122.820 -0.102 0.000 2.019 222 A HA -0.147 4.173 4.320 0.000 0.000 0.219 222 A C 1.796 179.305 177.584 -0.125 0.000 1.164 222 A CA 1.641 53.638 52.037 -0.067 0.000 0.644 222 A CB -0.414 18.570 19.000 -0.026 0.000 0.805 222 A HN 0.647 nan 8.150 nan 0.000 0.449 223 E N -1.956 118.113 120.200 -0.219 0.000 2.478 223 E HA 0.262 4.612 4.350 0.000 0.000 0.194 223 E C 1.169 177.660 176.600 -0.183 0.000 1.045 223 E CA 0.311 56.568 56.400 -0.239 0.000 0.868 223 E CB 0.015 29.454 29.700 -0.435 0.000 0.885 223 E HN 0.721 nan 8.360 nan 0.000 0.505 224 G N 1.450 110.020 108.800 -0.384 0.000 2.176 224 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 224 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 224 G C -0.041 174.587 174.900 -0.454 0.000 0.979 224 G CA -0.095 44.703 45.100 -0.503 0.000 0.641 224 G HN 0.496 nan 8.290 nan 0.000 0.530 225 H N 0.108 118.854 119.070 -0.539 0.000 2.855 225 H HA 0.367 4.923 4.556 0.000 0.000 0.238 225 H C 1.003 176.177 175.328 -0.257 0.000 1.847 225 H CA -0.614 55.265 56.048 -0.283 0.000 1.368 225 H CB -0.081 29.584 29.762 -0.161 0.000 1.758 225 H HN 0.271 nan 8.280 nan 0.000 0.546 226 F N 0.932 120.944 119.950 0.102 0.000 2.234 226 F HA -0.055 4.472 4.527 0.000 0.000 0.296 226 F C 2.530 178.364 175.800 0.055 0.000 1.089 226 F CA 0.743 58.784 58.000 0.068 0.000 1.343 226 F CB -0.208 38.819 39.000 0.046 0.000 1.040 226 F HN 0.502 nan 8.300 nan 0.000 0.498 227 A N 0.541 123.481 122.820 0.198 0.000 1.933 227 A HA -0.168 4.152 4.320 0.000 0.000 0.218 227 A C 2.197 179.839 177.584 0.098 0.000 1.175 227 A CA 1.785 53.896 52.037 0.123 0.000 0.628 227 A CB -0.643 18.402 19.000 0.075 0.000 0.814 227 A HN 0.446 nan 8.150 nan 0.000 0.444 228 E N 0.289 120.541 120.200 0.086 0.000 2.152 228 E HA -0.042 4.308 4.350 0.000 0.000 0.192 228 E C 2.048 178.696 176.600 0.079 0.000 0.983 228 E CA 1.050 57.494 56.400 0.073 0.000 0.818 228 E CB -0.653 29.090 29.700 0.072 0.000 0.758 228 E HN 0.519 nan 8.360 nan 0.000 0.467 229 A N 2.253 125.132 122.820 0.098 0.000 1.972 229 A HA -0.130 4.190 4.320 0.000 0.000 0.219 229 A C 2.277 179.935 177.584 0.124 0.000 1.169 229 A CA 1.022 53.124 52.037 0.108 0.000 0.635 229 A CB -0.409 18.671 19.000 0.133 0.000 0.810 229 A HN 0.060 nan 8.150 nan 0.000 0.446 230 R N -0.472 120.108 120.500 0.133 0.000 2.120 230 R HA -0.076 4.264 4.340 0.000 0.000 0.234 230 R C 1.984 178.342 176.300 0.097 0.000 1.123 230 R CA 1.382 57.553 56.100 0.119 0.000 0.975 230 R CB -0.690 29.674 30.300 0.107 0.000 0.866 230 R HN 0.441 nan 8.270 nan 0.000 0.446 231 V N 1.535 121.496 119.914 0.079 0.000 2.407 231 V HA -0.225 3.895 4.120 0.000 0.000 0.248 231 V C 2.310 178.438 176.094 0.057 0.000 1.055 231 V CA 1.633 63.968 62.300 0.058 0.000 1.049 231 V CB -0.382 31.466 31.823 0.042 0.000 0.662 231 V HN 0.234 nan 8.190 nan 0.000 0.455 232 I N 0.036 120.645 120.570 0.065 0.000 2.286 232 I HA -0.217 3.953 4.170 0.000 0.000 0.245 232 I C 2.449 178.618 176.117 0.087 0.000 1.104 232 I CA 1.620 62.956 61.300 0.061 0.000 1.397 232 I CB -0.607 37.429 38.000 0.059 0.000 1.072 232 I HN 0.383 nan 8.210 nan 0.000 0.417 233 N N 0.350 119.126 118.700 0.127 0.000 2.137 233 N HA -0.231 4.509 4.740 0.000 0.000 0.190 233 N C 1.982 177.598 175.510 0.176 0.000 1.017 233 N CA 1.578 54.742 53.050 0.189 0.000 0.859 233 N CB 0.144 38.746 38.487 0.191 0.000 1.002 233 N HN 0.283 nan 8.380 nan 0.000 0.428 234 Q N 0.248 120.129 119.800 0.134 0.000 2.123 234 Q HA 0.025 4.365 4.340 0.000 0.000 0.199 234 Q C 2.194 178.291 176.000 0.162 0.000 0.966 234 Q CA 0.712 56.600 55.803 0.143 0.000 0.845 234 Q CB -0.303 28.500 28.738 0.108 0.000 0.907 234 Q HN 0.464 nan 8.270 nan 0.000 0.439 235 R N -0.379 120.167 120.500 0.077 0.000 2.105 235 R HA -0.065 4.275 4.340 0.000 0.000 0.239 235 R C 1.890 178.263 176.300 0.121 0.000 1.135 235 R CA 1.241 57.352 56.100 0.019 0.000 0.967 235 R CB -0.246 30.040 30.300 -0.023 0.000 0.861 235 R HN 0.240 nan 8.270 nan 0.000 0.442 236 L N -0.312 120.946 121.223 0.059 0.000 2.567 236 L HA 0.033 4.373 4.340 0.000 0.000 0.225 236 L C 1.898 178.689 176.870 -0.132 0.000 1.119 236 L CA 0.759 55.547 54.840 -0.086 0.000 0.871 236 L CB -0.233 41.687 42.059 -0.232 0.000 1.036 236 L HN 0.095 nan 8.230 nan 0.000 0.459 237 M N 0.583 120.247 119.600 0.107 0.000 2.132 237 M HA -0.020 4.460 4.480 0.000 0.000 0.263 237 M C -0.752 175.624 176.300 0.127 0.000 1.065 237 M CA 1.825 57.254 55.300 0.216 0.000 1.122 237 M CB -1.211 31.516 32.600 0.211 0.000 1.365 237 M HN -0.033 nan 8.290 nan 0.000 0.411 238 P HA -0.146 nan 4.420 nan 0.000 0.216 238 P C 1.640 178.963 177.300 0.038 0.000 1.150 238 P CA 1.365 64.450 63.100 -0.025 0.000 0.843 238 P CB -0.170 31.414 31.700 -0.195 0.000 0.787 239 L N -2.027 119.213 121.223 0.029 0.000 2.044 239 L HA -0.175 4.165 4.340 0.000 0.000 0.205 239 L C 2.616 179.561 176.870 0.124 0.000 1.075 239 L CA 1.281 56.142 54.840 0.034 0.000 0.747 239 L CB -1.113 40.929 42.059 -0.029 0.000 0.903 239 L HN 0.091 nan 8.230 nan 0.000 0.435 240 H N 0.279 119.433 119.070 0.141 0.000 2.362 240 H HA -0.215 4.341 4.556 0.000 0.000 0.294 240 H C 2.015 177.490 175.328 0.244 0.000 1.113 240 H CA 2.085 58.243 56.048 0.183 0.000 1.253 240 H CB -0.481 29.354 29.762 0.122 0.000 1.363 240 H HN 0.486 nan 8.280 nan 0.000 0.494 241 N N -0.229 118.650 118.700 0.298 0.000 2.258 241 N HA -0.067 4.673 4.740 0.000 0.000 0.183 241 N C 1.721 177.379 175.510 0.246 0.000 1.029 241 N CA 0.346 53.535 53.050 0.232 0.000 0.857 241 N CB 0.272 38.836 38.487 0.128 0.000 1.008 241 N HN 0.004 nan 8.380 nan 0.000 0.433 242 K N 0.678 121.170 120.400 0.154 0.000 2.439 242 K HA 0.065 4.385 4.320 0.000 0.000 0.197 242 K C 1.024 177.665 176.600 0.069 0.000 1.041 242 K CA 0.266 56.611 56.287 0.096 0.000 0.970 242 K CB -0.181 32.346 32.500 0.046 0.000 0.773 242 K HN 0.131 nan 8.250 nan 0.000 0.479 243 L N -0.187 121.073 121.223 0.062 0.000 2.622 243 L HA 0.014 4.354 4.340 0.000 0.000 0.233 243 L C 0.613 177.210 176.870 -0.455 0.000 1.156 243 L CA 1.142 55.887 54.840 -0.159 0.000 0.866 243 L CB -0.629 41.307 42.059 -0.205 0.000 0.980 243 L HN 0.007 nan 8.230 nan 0.000 0.448 244 F N -3.254 116.723 119.950 0.046 0.000 2.764 244 F HA 0.202 4.729 4.527 0.000 0.000 0.310 244 F C 1.601 177.413 175.800 0.020 0.000 1.124 244 F CA -0.078 57.943 58.000 0.035 0.000 1.252 244 F CB -0.127 38.897 39.000 0.039 0.000 1.010 244 F HN -0.249 nan 8.300 nan 0.000 0.518 245 V N -0.015 119.966 119.914 0.112 0.000 2.490 245 V HA -0.108 4.012 4.120 0.000 0.000 0.250 245 V C 0.831 176.946 176.094 0.036 0.000 1.061 245 V CA 1.877 64.214 62.300 0.062 0.000 1.064 245 V CB -0.067 31.766 31.823 0.017 0.000 0.670 245 V HN 0.280 nan 8.190 nan 0.000 0.461 246 E N -0.591 119.620 120.200 0.018 0.000 2.359 246 E HA 0.399 4.749 4.350 0.000 0.000 0.266 246 E C -2.711 173.905 176.600 0.026 0.000 0.920 246 E CA -2.502 53.905 56.400 0.011 0.000 0.788 246 E CB 1.682 31.367 29.700 -0.024 0.000 1.279 246 E HN 0.058 nan 8.360 nan 0.000 0.438 247 P HA -0.118 nan 4.420 nan 0.000 0.260 247 P C -0.669 176.641 177.300 0.015 0.000 1.185 247 P CA 0.389 63.521 63.100 0.054 0.000 0.763 247 P CB 0.189 31.912 31.700 0.038 0.000 0.776 248 N N 5.074 123.787 118.700 0.021 0.000 2.454 248 N HA -0.006 4.734 4.740 0.000 0.000 0.260 248 N C -1.669 173.836 175.510 -0.008 0.000 1.218 248 N CA -0.928 52.081 53.050 -0.069 0.000 0.904 248 N CB 0.491 38.938 38.487 -0.066 0.000 1.065 248 N HN 0.244 nan 8.380 nan 0.000 0.462 249 P HA 0.217 nan 4.420 nan 0.000 0.250 249 P C 0.823 178.101 177.300 -0.036 0.000 1.808 249 P CA -0.083 62.983 63.100 -0.057 0.000 1.117 249 P CB 0.018 31.699 31.700 -0.031 0.000 1.602 250 I N 1.013 121.566 120.570 -0.028 0.000 2.179 250 I HA -0.123 4.047 4.170 0.000 0.000 0.242 250 I C -0.585 175.545 176.117 0.022 0.000 1.088 250 I CA 1.464 62.764 61.300 0.000 0.000 1.357 250 I CB -1.814 36.181 38.000 -0.008 0.000 1.051 250 I HN 0.072 nan 8.210 nan 0.000 0.409 251 P HA -0.140 nan 4.420 nan 0.000 0.216 251 P C 1.992 179.332 177.300 0.067 0.000 1.153 251 P CA 1.074 64.185 63.100 0.018 0.000 0.848 251 P CB 0.051 31.713 31.700 -0.064 0.000 0.787 252 V N -0.198 119.700 119.914 -0.026 0.000 2.548 252 V HA -0.186 3.934 4.120 0.000 0.000 0.249 252 V C 2.109 178.209 176.094 0.010 0.000 1.055 252 V CA 1.819 64.107 62.300 -0.020 0.000 1.065 252 V CB -0.777 31.002 31.823 -0.073 0.000 0.681 252 V HN 0.023 nan 8.190 nan 0.000 0.462 253 K N -1.379 119.037 120.400 0.026 0.000 2.057 253 K HA -0.216 4.104 4.320 0.000 0.000 0.206 253 K C 1.847 178.471 176.600 0.041 0.000 1.050 253 K CA 1.904 58.203 56.287 0.021 0.000 0.935 253 K CB -0.331 32.186 32.500 0.028 0.000 0.715 253 K HN 0.687 nan 8.250 nan 0.000 0.439 254 W N 1.422 122.691 121.300 -0.051 0.000 2.363 254 W HA -0.197 4.463 4.660 -0.000 0.000 0.296 254 W C 1.988 178.477 176.519 -0.050 0.000 1.212 254 W CA 1.997 59.314 57.345 -0.046 0.000 1.260 254 W CB -0.175 29.261 29.460 -0.041 0.000 1.131 254 W HN 0.059 nan 8.180 nan 0.000 0.530 255 A N -0.766 122.053 122.820 -0.002 0.000 1.930 255 A HA -0.178 4.142 4.320 0.000 0.000 0.217 255 A C 1.968 179.384 177.584 -0.281 0.000 1.175 255 A CA 1.691 53.623 52.037 -0.175 0.000 0.627 255 A CB -1.441 17.574 19.000 0.024 0.000 0.815 255 A HN 0.379 nan 8.150 nan 0.000 0.443 256 C N -0.559 118.622 119.300 -0.198 0.000 2.413 256 C HA -0.097 4.363 4.460 0.000 0.000 0.276 256 C C 2.730 177.555 174.990 -0.276 0.000 1.236 256 C CA 1.507 60.397 59.018 -0.213 0.000 1.735 256 C CB -0.928 26.728 27.740 -0.140 0.000 2.031 256 C HN 0.757 nan 8.230 nan 0.000 0.474 257 K N 0.914 121.122 120.400 -0.319 0.000 2.097 257 K HA -0.193 4.127 4.320 0.000 0.000 0.205 257 K C 1.912 178.253 176.600 -0.433 0.000 1.050 257 K CA 1.789 57.875 56.287 -0.335 0.000 0.938 257 K CB -0.204 32.109 32.500 -0.311 0.000 0.718 257 K HN 0.364 nan 8.250 nan 0.000 0.442 258 E N 0.251 120.046 120.200 -0.675 0.000 2.204 258 E HA -0.111 4.239 4.350 0.000 0.000 0.194 258 E C 1.272 177.650 176.600 -0.370 0.000 0.989 258 E CA 0.771 56.784 56.400 -0.645 0.000 0.824 258 E CB 0.056 29.130 29.700 -1.043 0.000 0.756 258 E HN 0.215 nan 8.360 nan 0.000 0.477 259 L N -0.597 120.429 121.223 -0.328 0.000 2.591 259 L HA 0.295 4.635 4.340 0.000 0.000 0.228 259 L C 1.507 178.241 176.870 -0.226 0.000 1.133 259 L CA 1.123 55.816 54.840 -0.246 0.000 0.880 259 L CB -0.415 41.495 42.059 -0.250 0.000 1.033 259 L HN 0.338 nan 8.230 nan 0.000 0.450 260 G N -0.771 107.894 108.800 -0.225 0.000 2.143 260 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 260 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 260 G C 1.117 175.905 174.900 -0.188 0.000 0.991 260 G CA 0.643 45.635 45.100 -0.181 0.000 0.689 260 G HN 0.400 nan 8.290 nan 0.000 0.522 261 L N -0.620 120.463 121.223 -0.235 0.000 2.270 261 L HA 0.294 4.634 4.340 0.000 0.000 0.210 261 L C 1.562 178.331 176.870 -0.169 0.000 1.104 261 L CA 1.304 55.993 54.840 -0.250 0.000 0.804 261 L CB -0.004 41.836 42.059 -0.365 0.000 0.937 261 L HN 0.507 nan 8.230 nan 0.000 0.450 262 V N -5.674 114.151 119.914 -0.150 0.000 3.102 262 V HA 0.718 4.838 4.120 0.000 0.000 0.312 262 V C 0.577 176.613 176.094 -0.098 0.000 1.135 262 V CA -0.353 61.885 62.300 -0.103 0.000 1.022 262 V CB 1.535 33.308 31.823 -0.085 0.000 1.056 262 V HN -0.097 nan 8.190 nan 0.000 0.436 263 A N 1.564 124.343 122.820 -0.068 0.000 1.903 263 A HA 0.389 4.709 4.320 0.000 0.000 0.213 263 A C 1.309 178.861 177.584 -0.054 0.000 1.185 263 A CA 1.532 53.534 52.037 -0.058 0.000 0.628 263 A CB -0.440 18.537 19.000 -0.039 0.000 0.830 263 A HN 1.713 nan 8.150 nan 0.000 0.446 264 T N -2.495 112.034 114.554 -0.043 0.000 2.906 264 T HA 0.460 4.810 4.350 0.000 0.000 0.295 264 T C -0.720 173.966 174.700 -0.024 0.000 1.075 264 T CA 0.052 62.135 62.100 -0.028 0.000 1.005 264 T CB 1.889 70.751 68.868 -0.009 0.000 1.136 264 T HN 0.160 nan 8.240 nan 0.000 0.498 265 D N 0.296 120.697 120.400 0.001 0.000 2.427 265 D HA 0.153 4.793 4.640 0.000 0.000 0.224 265 D C 0.209 176.534 176.300 0.041 0.000 1.157 265 D CA -0.295 53.722 54.000 0.029 0.000 0.828 265 D CB -0.521 40.336 40.800 0.095 0.000 0.974 265 D HN 0.504 nan 8.370 nan 0.000 0.498 266 T N 0.883 115.451 114.554 0.024 0.000 2.940 266 T HA 0.359 4.709 4.350 0.000 0.000 0.309 266 T C 0.266 174.977 174.700 0.017 0.000 1.056 266 T CA 0.070 62.183 62.100 0.022 0.000 1.137 266 T CB 0.725 69.602 68.868 0.014 0.000 0.976 266 T HN 0.074 nan 8.240 nan 0.000 0.547 267 L N 1.989 123.222 121.223 0.017 0.000 2.277 267 L HA 0.619 4.959 4.340 0.000 0.000 0.254 267 L C 0.322 177.197 176.870 0.008 0.000 1.044 267 L CA -1.174 53.673 54.840 0.011 0.000 0.842 267 L CB 1.427 43.493 42.059 0.011 0.000 1.422 267 L HN 0.398 nan 8.230 nan 0.000 0.422 268 R N 0.472 120.976 120.500 0.006 0.000 2.474 268 R HA 0.602 4.942 4.340 0.000 0.000 0.295 268 R C -1.046 175.254 176.300 0.000 0.000 0.980 268 R CA -0.880 55.223 56.100 0.004 0.000 0.934 268 R CB 1.035 31.337 30.300 0.004 0.000 1.101 268 R HN 0.403 nan 8.270 nan 0.000 0.469 269 L N 4.118 125.341 121.223 -0.001 0.000 2.514 269 L HA 0.045 4.385 4.340 0.000 0.000 0.280 269 L C -0.960 175.905 176.870 -0.007 0.000 1.223 269 L CA -0.895 53.943 54.840 -0.003 0.000 0.864 269 L CB 0.296 42.353 42.059 -0.003 0.000 1.118 269 L HN 0.492 nan 8.230 nan 0.000 0.494 270 P HA 0.054 nan 4.420 nan 0.000 0.255 270 P C -0.088 177.209 177.300 -0.004 0.000 1.301 270 P CA 0.175 63.270 63.100 -0.007 0.000 0.817 270 P CB 0.368 32.061 31.700 -0.010 0.000 1.259 271 M N 1.023 120.622 119.600 -0.003 0.000 2.238 271 M HA 0.191 4.671 4.480 0.000 0.000 0.347 271 M C 0.813 177.114 176.300 0.001 0.000 1.173 271 M CA 0.575 55.875 55.300 -0.000 0.000 1.147 271 M CB 0.439 33.039 32.600 0.001 0.000 1.547 271 M HN -0.033 nan 8.290 nan 0.000 0.455 272 T N 0.748 115.302 114.554 -0.000 0.000 2.916 272 T HA 0.733 5.083 4.350 0.000 0.000 0.292 272 T C -2.748 171.951 174.700 -0.002 0.000 1.064 272 T CA -2.048 60.052 62.100 -0.001 0.000 1.011 272 T CB 1.349 70.213 68.868 -0.006 0.000 1.152 272 T HN 0.304 nan 8.240 nan 0.000 0.510 273 P HA 0.168 nan 4.420 nan 0.000 0.265 273 P C 0.175 177.459 177.300 -0.027 0.000 1.187 273 P CA -0.456 62.645 63.100 0.001 0.000 0.766 273 P CB 0.211 31.914 31.700 0.004 0.000 0.820 274 I N 2.194 122.738 120.570 -0.044 0.000 2.880 274 I HA -0.052 4.118 4.170 0.000 0.000 0.296 274 I C 0.847 176.877 176.117 -0.145 0.000 1.220 274 I CA 0.395 61.624 61.300 -0.119 0.000 1.435 274 I CB 0.492 38.360 38.000 -0.221 0.000 1.339 274 I HN 0.450 nan 8.210 nan 0.000 0.583 275 T N 2.229 116.698 114.554 -0.142 0.000 2.828 275 T HA 0.132 4.482 4.350 0.000 0.000 0.290 275 T C 0.862 175.450 174.700 -0.186 0.000 1.019 275 T CA -0.617 61.406 62.100 -0.128 0.000 1.031 275 T CB 1.014 69.826 68.868 -0.093 0.000 1.001 275 T HN 0.598 nan 8.240 nan 0.000 0.531 276 D N 0.688 121.001 120.400 -0.145 0.000 2.123 276 D HA -0.133 4.507 4.640 0.000 0.000 0.196 276 D C 2.241 178.441 176.300 -0.166 0.000 0.992 276 D CA 1.778 55.686 54.000 -0.153 0.000 0.833 276 D CB -0.619 40.126 40.800 -0.092 0.000 0.954 276 D HN 0.648 nan 8.370 nan 0.000 0.455 277 S N -0.216 115.408 115.700 -0.127 0.000 2.383 277 S HA -0.073 4.397 4.470 0.000 0.000 0.227 277 S C 2.110 176.625 174.600 -0.142 0.000 1.026 277 S CA 1.718 59.852 58.200 -0.110 0.000 0.981 277 S CB -0.438 62.717 63.200 -0.075 0.000 0.818 277 S HN 0.289 nan 8.310 nan 0.000 0.472 278 G N 1.046 109.742 108.800 -0.172 0.000 2.422 278 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 278 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 278 G C 1.572 176.266 174.900 -0.344 0.000 1.140 278 G CA 0.489 45.469 45.100 -0.200 0.000 0.775 278 G HN 0.518 nan 8.290 nan 0.000 0.545 279 R N 0.304 120.496 120.500 -0.514 0.000 2.080 279 R HA -0.093 4.247 4.340 0.000 0.000 0.236 279 R C 2.920 178.892 176.300 -0.546 0.000 1.137 279 R CA 2.149 57.694 56.100 -0.925 0.000 0.943 279 R CB -0.334 29.485 30.300 -0.800 0.000 0.846 279 R HN 0.436 nan 8.270 nan 0.000 0.431 280 E N -0.382 119.653 120.200 -0.276 0.000 2.106 280 E HA -0.129 4.221 4.350 0.000 0.000 0.192 280 E C 1.867 178.420 176.600 -0.079 0.000 0.984 280 E CA 1.653 57.979 56.400 -0.123 0.000 0.806 280 E CB -1.107 28.543 29.700 -0.083 0.000 0.750 280 E HN 0.498 nan 8.360 nan 0.000 0.458 281 T N 0.240 114.733 114.554 -0.100 0.000 2.708 281 T HA -0.116 4.234 4.350 0.000 0.000 0.266 281 T C 2.163 176.849 174.700 -0.022 0.000 1.037 281 T CA 1.591 63.658 62.100 -0.056 0.000 1.146 281 T CB -0.219 68.613 68.868 -0.060 0.000 0.865 281 T HN 0.290 nan 8.240 nan 0.000 0.435 282 V N 1.140 121.033 119.914 -0.035 0.000 2.488 282 V HA -0.052 4.068 4.120 0.000 0.000 0.246 282 V C 2.546 178.753 176.094 0.188 0.000 1.046 282 V CA 1.377 63.725 62.300 0.080 0.000 1.053 282 V CB -0.587 31.317 31.823 0.136 0.000 0.679 282 V HN 0.335 nan 8.190 nan 0.000 0.458 283 R N 0.667 121.297 120.500 0.217 0.000 2.096 283 R HA -0.219 4.121 4.340 0.000 0.000 0.240 283 R C 2.246 178.626 176.300 0.134 0.000 1.139 283 R CA 1.943 58.193 56.100 0.249 0.000 0.952 283 R CB -0.452 29.987 30.300 0.231 0.000 0.854 283 R HN 0.482 nan 8.270 nan 0.000 0.436 284 A N 0.281 123.150 122.820 0.083 0.000 1.930 284 A HA -0.035 4.285 4.320 0.000 0.000 0.217 284 A C 2.276 179.904 177.584 0.074 0.000 1.175 284 A CA 1.511 53.586 52.037 0.064 0.000 0.627 284 A CB -0.582 18.435 19.000 0.029 0.000 0.815 284 A HN 0.548 nan 8.150 nan 0.000 0.443 285 A N -0.518 122.340 122.820 0.062 0.000 1.968 285 A HA 0.126 4.446 4.320 0.000 0.000 0.217 285 A C 2.099 179.746 177.584 0.104 0.000 1.169 285 A CA 1.134 53.208 52.037 0.061 0.000 0.638 285 A CB -0.440 18.581 19.000 0.036 0.000 0.812 285 A HN 0.450 nan 8.150 nan 0.000 0.446 286 L N -0.718 120.564 121.223 0.099 0.000 2.056 286 L HA -0.160 4.180 4.340 0.000 0.000 0.207 286 L C 2.796 179.712 176.870 0.077 0.000 1.078 286 L CA 1.637 56.523 54.840 0.078 0.000 0.749 286 L CB -0.458 41.643 42.059 0.070 0.000 0.901 286 L HN 0.379 nan 8.230 nan 0.000 0.433 287 K N -1.034 119.420 120.400 0.090 0.000 2.009 287 K HA -0.261 4.059 4.320 0.000 0.000 0.210 287 K C 2.228 178.887 176.600 0.098 0.000 1.049 287 K CA 1.688 58.023 56.287 0.080 0.000 0.929 287 K CB -0.747 31.801 32.500 0.081 0.000 0.714 287 K HN 0.522 nan 8.250 nan 0.000 0.440 288 H N -0.637 118.446 119.070 0.021 0.000 2.353 288 H HA -0.101 4.455 4.556 0.000 0.000 0.298 288 H C 1.880 177.215 175.328 0.012 0.000 1.103 288 H CA 1.930 57.988 56.048 0.018 0.000 1.293 288 H CB -0.218 29.557 29.762 0.021 0.000 1.372 288 H HN 0.437 nan 8.280 nan 0.000 0.501 289 A N -0.103 122.779 122.820 0.105 0.000 2.168 289 A HA 0.135 4.455 4.320 0.000 0.000 0.215 289 A C 1.775 179.358 177.584 -0.003 0.000 1.152 289 A CA 1.174 53.230 52.037 0.032 0.000 0.716 289 A CB -0.470 18.557 19.000 0.046 0.000 0.794 289 A HN 0.677 nan 8.150 nan 0.000 0.465 290 G N -1.486 107.314 108.800 0.001 0.000 2.171 290 G HA2 -0.199 3.761 3.960 0.000 0.000 0.238 290 G HA3 -0.199 3.761 3.960 0.000 0.000 0.238 290 G C 0.397 175.296 174.900 -0.001 0.000 1.039 290 G CA 0.384 45.479 45.100 -0.008 0.000 0.759 290 G HN 0.498 nan 8.290 nan 0.000 0.501 291 L N -1.514 119.712 121.223 0.005 0.000 2.731 291 L HA 0.589 4.929 4.340 0.000 0.000 0.240 291 L C 1.067 177.927 176.870 -0.018 0.000 1.120 291 L CA 0.149 54.986 54.840 -0.004 0.000 0.913 291 L CB 0.456 42.514 42.059 -0.003 0.000 1.213 291 L HN 0.406 nan 8.230 nan 0.000 0.515 292 L N 0.000 121.218 121.223 -0.009 0.000 2.949 292 L HA 0.000 4.340 4.340 0.000 0.000 0.249 292 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 292 L CB 0.000 42.062 42.059 0.005 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502