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 1yxd_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 ILYNVPSRTG 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 0.000 175.797 176.300 -0.839 0.000 1.140 1 M CA 0.000 54.939 55.300 -0.601 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 F N 1.769 121.682 119.950 -0.062 0.000 2.749 2 F HA 0.704 5.212 4.527 -0.032 0.000 0.380 2 F C 0.135 175.904 175.800 -0.052 0.000 1.365 2 F CA -0.567 57.388 58.000 -0.075 0.000 1.186 2 F CB 0.965 39.901 39.000 -0.106 0.000 1.080 2 F HN 0.572 nan 8.300 nan 0.000 0.513 3 T N -0.676 113.913 114.554 0.057 0.000 2.868 3 T HA 0.665 4.995 4.350 -0.033 0.000 0.306 3 T C 0.114 174.836 174.700 0.038 0.000 1.224 3 T CA -0.056 62.084 62.100 0.066 0.000 1.012 3 T CB 1.988 70.877 68.868 0.036 0.000 1.221 3 T HN 0.621 nan 8.240 nan 0.000 0.499 4 G N 1.764 110.600 108.800 0.059 0.000 2.553 4 G HA2 -0.156 3.784 3.960 -0.033 0.000 0.242 4 G HA3 -0.156 3.784 3.960 -0.033 0.000 0.242 4 G C 0.011 174.926 174.900 0.026 0.000 1.277 4 G CA -0.020 45.102 45.100 0.037 0.000 0.910 4 G HN 1.136 nan 8.290 nan 0.000 0.576 5 S N 0.140 115.848 115.700 0.013 0.000 2.400 5 S HA 0.591 5.042 4.470 -0.033 0.000 0.295 5 S C 0.340 174.928 174.600 -0.019 0.000 1.113 5 S CA -0.493 57.712 58.200 0.008 0.000 1.064 5 S CB -0.584 62.630 63.200 0.023 0.000 0.990 5 S HN 0.607 nan 8.310 nan 0.000 0.502 6 I N 5.217 125.768 120.570 -0.032 0.000 2.339 6 I HA 0.332 4.482 4.170 -0.033 0.000 0.290 6 I C 0.048 176.114 176.117 -0.086 0.000 0.994 6 I CA -0.818 60.444 61.300 -0.064 0.000 1.191 6 I CB 1.786 39.757 38.000 -0.048 0.000 1.343 6 I HN 0.288 nan 8.210 nan 0.000 0.458 7 V N 6.858 126.681 119.914 -0.152 0.000 2.530 7 V HA 0.427 4.527 4.120 -0.033 0.000 0.282 7 V C 0.705 176.717 176.094 -0.136 0.000 1.048 7 V CA -0.313 61.885 62.300 -0.170 0.000 0.997 7 V CB 1.374 32.951 31.823 -0.410 0.000 0.987 7 V HN 0.839 nan 8.190 nan 0.000 0.477 8 A N 8.070 130.843 122.820 -0.077 0.000 2.805 8 A HA 0.392 4.692 4.320 -0.033 0.000 0.301 8 A C 0.095 177.653 177.584 -0.044 0.000 1.557 8 A CA -0.177 51.822 52.037 -0.063 0.000 1.254 8 A CB -0.513 18.465 19.000 -0.036 0.000 1.114 8 A HN 0.889 nan 8.150 nan 0.000 0.553 9 I N 3.330 123.861 120.570 -0.065 0.000 2.575 9 I HA 0.188 4.339 4.170 -0.033 0.000 0.285 9 I C 0.689 176.796 176.117 -0.016 0.000 1.085 9 I CA -0.366 60.914 61.300 -0.033 0.000 1.403 9 I CB 1.287 39.256 38.000 -0.052 0.000 1.409 9 I HN 0.543 nan 8.210 nan 0.000 0.557 10 V N 3.706 123.624 119.914 0.006 0.000 2.999 10 V HA 0.143 4.243 4.120 -0.033 0.000 0.307 10 V C 0.273 176.359 176.094 -0.013 0.000 1.084 10 V CA -0.271 62.025 62.300 -0.007 0.000 1.155 10 V CB 0.680 32.501 31.823 -0.005 0.000 0.975 10 V HN 0.768 nan 8.190 nan 0.000 0.490 11 T N 6.388 120.927 114.554 -0.024 0.000 2.891 11 T HA 0.379 4.709 4.350 -0.033 0.000 0.315 11 T C -2.373 172.317 174.700 -0.017 0.000 1.054 11 T CA -0.679 61.407 62.100 -0.024 0.000 0.958 11 T CB 0.564 69.408 68.868 -0.039 0.000 1.008 11 T HN 0.807 nan 8.240 nan 0.000 0.521 12 P HA 0.307 nan 4.420 nan 0.000 0.271 12 P C -0.658 176.634 177.300 -0.012 0.000 1.216 12 P CA -0.323 62.768 63.100 -0.016 0.000 0.776 12 P CB 0.719 32.407 31.700 -0.020 0.000 0.881 13 M N 1.673 121.266 119.600 -0.012 0.000 2.644 13 M HA 0.298 4.759 4.480 -0.033 0.000 0.304 13 M C 0.346 176.641 176.300 -0.008 0.000 1.215 13 M CA -0.849 54.447 55.300 -0.007 0.000 0.871 13 M CB 1.834 34.431 32.600 -0.005 0.000 1.740 13 M HN 0.329 nan 8.290 nan 0.000 0.464 14 D N 0.268 120.665 120.400 -0.004 0.000 2.433 14 D HA 0.076 4.696 4.640 -0.033 0.000 0.255 14 D C 0.345 176.644 176.300 -0.001 0.000 1.226 14 D CA -0.188 53.809 54.000 -0.004 0.000 1.015 14 D CB 0.457 41.256 40.800 -0.002 0.000 1.091 14 D HN 0.673 nan 8.370 nan 0.000 0.527 15 E N -0.861 119.338 120.200 -0.000 0.000 2.267 15 E HA -0.162 4.168 4.350 -0.033 0.000 0.197 15 E C 1.399 178.001 176.600 0.004 0.000 0.998 15 E CA 0.876 57.278 56.400 0.003 0.000 0.830 15 E CB -0.012 29.690 29.700 0.003 0.000 0.751 15 E HN 0.417 nan 8.360 nan 0.000 0.491 16 K N -0.689 119.713 120.400 0.003 0.000 2.459 16 K HA 0.045 4.346 4.320 -0.033 0.000 0.193 16 K C 0.983 177.585 176.600 0.004 0.000 1.030 16 K CA 0.493 56.782 56.287 0.004 0.000 1.026 16 K CB 0.602 33.105 32.500 0.005 0.000 0.809 16 K HN 0.203 nan 8.250 nan 0.000 0.504 17 G N 1.763 110.565 108.800 0.003 0.000 2.132 17 G HA2 -0.188 3.753 3.960 -0.033 0.000 0.234 17 G HA3 -0.188 3.753 3.960 -0.033 0.000 0.234 17 G C -0.475 174.428 174.900 0.004 0.000 0.989 17 G CA -0.389 44.713 45.100 0.003 0.000 0.676 17 G HN 0.233 nan 8.290 nan 0.000 0.522 18 N N -0.619 118.084 118.700 0.005 0.000 2.404 18 N HA 0.515 5.236 4.740 -0.033 0.000 0.297 18 N C 0.194 175.707 175.510 0.005 0.000 1.163 18 N CA -0.382 52.672 53.050 0.007 0.000 0.864 18 N CB 2.207 40.700 38.487 0.010 0.000 1.247 18 N HN 0.257 nan 8.380 nan 0.000 0.510 19 V N 0.842 120.760 119.914 0.007 0.000 2.694 19 V HA -0.032 4.069 4.120 -0.033 0.000 0.306 19 V C 0.069 176.166 176.094 0.004 0.000 1.054 19 V CA -0.172 62.131 62.300 0.005 0.000 1.161 19 V CB 0.125 31.954 31.823 0.010 0.000 0.916 19 V HN 0.808 nan 8.190 nan 0.000 0.490 20 C N 7.850 127.149 119.300 -0.000 0.000 2.223 20 C HA 0.450 4.891 4.460 -0.033 0.000 0.324 20 C C 1.591 176.580 174.990 -0.001 0.000 1.196 20 C CA -0.547 58.469 59.018 -0.003 0.000 1.628 20 C CB -0.118 27.617 27.740 -0.009 0.000 2.229 20 C HN 1.131 nan 8.230 nan 0.000 0.486 21 R N 4.011 124.512 120.500 0.003 0.000 2.081 21 R HA -0.076 4.244 4.340 -0.033 0.000 0.235 21 R C 2.097 178.398 176.300 0.002 0.000 1.131 21 R CA 1.944 58.047 56.100 0.006 0.000 0.960 21 R CB -0.154 30.151 30.300 0.009 0.000 0.856 21 R HN 0.877 nan 8.270 nan 0.000 0.436 22 A N 0.078 122.896 122.820 -0.003 0.000 1.902 22 A HA -0.139 4.162 4.320 -0.033 0.000 0.217 22 A C 2.187 179.764 177.584 -0.012 0.000 1.181 22 A CA 1.959 53.992 52.037 -0.007 0.000 0.623 22 A CB -0.488 18.505 19.000 -0.011 0.000 0.818 22 A HN 0.424 nan 8.150 nan 0.000 0.443 23 S N -0.605 115.085 115.700 -0.016 0.000 2.368 23 S HA -0.094 4.356 4.470 -0.033 0.000 0.224 23 S C 1.842 176.435 174.600 -0.012 0.000 1.029 23 S CA 1.232 59.417 58.200 -0.025 0.000 0.988 23 S CB -0.412 62.769 63.200 -0.032 0.000 0.838 23 S HN 0.460 nan 8.310 nan 0.000 0.462 24 L N 2.416 123.639 121.223 0.000 0.000 2.042 24 L HA -0.071 4.250 4.340 -0.033 0.000 0.210 24 L C 2.175 179.062 176.870 0.028 0.000 1.076 24 L CA 1.891 56.740 54.840 0.016 0.000 0.749 24 L CB -0.637 41.430 42.059 0.014 0.000 0.893 24 L HN 0.194 nan 8.230 nan 0.000 0.432 25 K N -0.451 119.960 120.400 0.018 0.000 2.057 25 K HA -0.274 4.027 4.320 -0.033 0.000 0.207 25 K C 2.331 178.947 176.600 0.026 0.000 1.049 25 K CA 1.892 58.192 56.287 0.022 0.000 0.931 25 K CB -0.193 32.315 32.500 0.013 0.000 0.714 25 K HN 0.295 nan 8.250 nan 0.000 0.440 26 K N 0.643 121.049 120.400 0.010 0.000 2.032 26 K HA -0.130 4.171 4.320 -0.033 0.000 0.209 26 K C 2.109 178.724 176.600 0.024 0.000 1.048 26 K CA 1.516 57.803 56.287 0.000 0.000 0.927 26 K CB -0.107 32.370 32.500 -0.037 0.000 0.712 26 K HN 0.157 nan 8.250 nan 0.000 0.441 27 L N 0.586 121.828 121.223 0.031 0.000 2.012 27 L HA -0.211 4.109 4.340 -0.033 0.000 0.210 27 L C 2.407 179.413 176.870 0.227 0.000 1.073 27 L CA 1.311 56.212 54.840 0.103 0.000 0.748 27 L CB -0.420 41.712 42.059 0.120 0.000 0.891 27 L HN 0.247 nan 8.230 nan 0.000 0.431 28 I N -0.368 120.305 120.570 0.171 0.000 2.252 28 I HA -0.273 3.877 4.170 -0.033 0.000 0.245 28 I C 2.105 178.297 176.117 0.124 0.000 1.102 28 I CA 1.084 62.485 61.300 0.168 0.000 1.385 28 I CB -0.396 37.657 38.000 0.090 0.000 1.064 28 I HN 0.238 nan 8.210 nan 0.000 0.414 29 D N 0.187 120.638 120.400 0.085 0.000 2.123 29 D HA -0.251 4.369 4.640 -0.033 0.000 0.196 29 D C 1.916 178.252 176.300 0.060 0.000 0.992 29 D CA 1.385 55.420 54.000 0.058 0.000 0.833 29 D CB -0.379 40.447 40.800 0.043 0.000 0.954 29 D HN 0.407 nan 8.370 nan 0.000 0.455 30 Y N 1.102 121.351 120.300 -0.085 0.000 2.181 30 Y HA -0.240 4.291 4.550 -0.031 0.000 0.288 30 Y C 2.326 178.099 175.900 -0.211 0.000 1.146 30 Y CA 1.727 59.724 58.100 -0.171 0.000 1.164 30 Y CB -0.299 38.011 38.460 -0.250 0.000 0.982 30 Y HN 0.119 nan 8.280 nan 0.000 0.515 31 H N -1.004 118.002 119.070 -0.107 0.000 2.389 31 H HA -0.098 4.438 4.556 -0.033 0.000 0.299 31 H C 2.512 177.749 175.328 -0.151 0.000 1.081 31 H CA 1.659 57.589 56.048 -0.197 0.000 1.345 31 H CB -0.466 29.261 29.762 -0.059 0.000 1.393 31 H HN 0.349 nan 8.280 nan 0.000 0.520 32 V N 1.226 121.150 119.914 0.017 0.000 2.261 32 V HA -0.250 3.851 4.120 -0.033 0.000 0.246 32 V C 2.848 178.909 176.094 -0.055 0.000 1.047 32 V CA 1.684 63.976 62.300 -0.012 0.000 1.015 32 V CB -1.051 30.773 31.823 0.002 0.000 0.642 32 V HN 0.452 nan 8.190 nan 0.000 0.446 33 A N -0.561 122.212 122.820 -0.077 0.000 1.933 33 A HA -0.201 4.099 4.320 -0.033 0.000 0.218 33 A C 2.407 179.911 177.584 -0.132 0.000 1.175 33 A CA 2.274 54.259 52.037 -0.087 0.000 0.628 33 A CB -0.586 18.373 19.000 -0.068 0.000 0.814 33 A HN 0.516 nan 8.150 nan 0.000 0.444 34 S N -1.996 113.563 115.700 -0.235 0.000 2.489 34 S HA 0.313 4.764 4.470 -0.033 0.000 0.228 34 S C 1.471 175.984 174.600 -0.144 0.000 0.995 34 S CA 0.974 59.014 58.200 -0.267 0.000 0.934 34 S CB 0.034 62.906 63.200 -0.546 0.000 0.771 34 S HN 1.665 nan 8.310 nan 0.000 0.522 35 G N 1.552 110.293 108.800 -0.099 0.000 2.141 35 G HA2 -0.239 3.702 3.960 -0.033 0.000 0.231 35 G HA3 -0.239 3.702 3.960 -0.033 0.000 0.231 35 G C 0.140 175.016 174.900 -0.040 0.000 0.984 35 G CA 0.139 45.204 45.100 -0.058 0.000 0.660 35 G HN 0.443 nan 8.290 nan 0.000 0.525 36 T N 1.159 115.697 114.554 -0.026 0.000 2.933 36 T HA 0.332 4.662 4.350 -0.033 0.000 0.306 36 T C 1.660 176.340 174.700 -0.033 0.000 1.045 36 T CA 0.803 62.901 62.100 -0.002 0.000 1.143 36 T CB 1.274 70.186 68.868 0.075 0.000 1.003 36 T HN 0.250 nan 8.240 nan 0.000 0.540 37 S N 1.442 117.115 115.700 -0.045 0.000 2.406 37 S HA 0.379 4.830 4.470 -0.033 0.000 0.224 37 S C 0.855 175.404 174.600 -0.086 0.000 1.030 37 S CA 0.417 58.580 58.200 -0.061 0.000 0.958 37 S CB 0.108 63.276 63.200 -0.053 0.000 0.811 37 S HN 0.968 nan 8.310 nan 0.000 0.489 38 A N 0.137 122.903 122.820 -0.091 0.000 2.586 38 A HA 0.722 5.022 4.320 -0.033 0.000 0.290 38 A C -1.850 175.660 177.584 -0.124 0.000 1.086 38 A CA -0.737 51.239 52.037 -0.102 0.000 0.665 38 A CB 0.680 19.619 19.000 -0.102 0.000 1.279 38 A HN 0.181 nan 8.150 nan 0.000 0.423 39 I N 0.904 121.404 120.570 -0.117 0.000 2.406 39 I HA 0.419 4.570 4.170 -0.033 0.000 0.290 39 I C -0.733 175.325 176.117 -0.099 0.000 0.999 39 I CA -1.001 60.214 61.300 -0.141 0.000 1.124 39 I CB 1.982 39.903 38.000 -0.132 0.000 1.289 39 I HN 0.326 nan 8.210 nan 0.000 0.441 40 V N 5.075 124.927 119.914 -0.103 0.000 2.385 40 V HA 0.185 4.286 4.120 -0.033 0.000 0.269 40 V C 0.353 176.394 176.094 -0.088 0.000 1.043 40 V CA -0.107 62.142 62.300 -0.085 0.000 0.906 40 V CB 1.347 33.116 31.823 -0.091 0.000 0.995 40 V HN 0.766 nan 8.190 nan 0.000 0.467 41 S N 4.019 119.664 115.700 -0.092 0.000 2.442 41 S HA 0.457 4.908 4.470 -0.033 0.000 0.297 41 S C 0.164 174.696 174.600 -0.113 0.000 1.131 41 S CA -0.417 57.724 58.200 -0.099 0.000 1.092 41 S CB 0.840 63.974 63.200 -0.110 0.000 0.998 41 S HN 1.061 nan 8.310 nan 0.000 0.478 42 V N 3.890 123.722 119.914 -0.136 0.000 5.767 42 V HA -0.203 3.897 4.120 -0.033 0.000 0.311 42 V C 1.119 177.125 176.094 -0.147 0.000 0.532 42 V CA 1.021 63.181 62.300 -0.234 0.000 0.659 42 V CB -2.643 28.845 31.823 -0.558 0.000 0.353 42 V HN 0.963 nan 8.190 nan 0.000 1.082 43 G N 0.448 109.211 108.800 -0.060 0.000 2.504 43 G HA2 0.400 4.341 3.960 -0.033 0.000 0.257 43 G HA3 0.400 4.341 3.960 -0.033 0.000 0.257 43 G C 1.017 175.935 174.900 0.031 0.000 1.451 43 G CA 0.474 45.585 45.100 0.018 0.000 1.059 43 G HN 0.436 nan 8.290 nan 0.000 0.550 44 T N 0.089 114.706 114.554 0.105 0.000 2.708 44 T HA -0.127 4.204 4.350 -0.033 0.000 0.266 44 T C 2.528 177.253 174.700 0.041 0.000 1.037 44 T CA 2.005 64.161 62.100 0.093 0.000 1.146 44 T CB -0.476 68.506 68.868 0.191 0.000 0.865 44 T HN 0.391 nan 8.240 nan 0.000 0.435 45 T N 0.955 115.531 114.554 0.038 0.000 2.995 45 T HA 0.063 4.394 4.350 -0.033 0.000 0.269 45 T C 1.963 176.655 174.700 -0.014 0.000 1.091 45 T CA 0.978 63.087 62.100 0.014 0.000 1.128 45 T CB -0.357 68.520 68.868 0.016 0.000 0.891 45 T HN 0.511 nan 8.240 nan 0.000 0.492 46 G N 0.592 109.373 108.800 -0.031 0.000 3.181 46 G HA2 0.168 4.109 3.960 -0.033 0.000 0.219 46 G HA3 0.168 4.109 3.960 -0.033 0.000 0.219 46 G C 0.100 174.957 174.900 -0.072 0.000 1.182 46 G CA -0.292 44.774 45.100 -0.057 0.000 0.791 46 G HN 0.544 nan 8.290 nan 0.000 0.537 47 E N -0.153 120.015 120.200 -0.054 0.000 2.416 47 E HA -0.266 4.065 4.350 -0.033 0.000 0.249 47 E C 1.833 178.383 176.600 -0.082 0.000 1.124 47 E CA 0.213 56.580 56.400 -0.055 0.000 0.732 47 E CB -1.509 28.166 29.700 -0.043 0.000 1.286 47 E HN 0.626 nan 8.360 nan 0.000 0.394 48 S N -0.777 114.863 115.700 -0.100 0.000 2.374 48 S HA -0.265 4.186 4.470 -0.033 0.000 0.227 48 S C 2.168 176.740 174.600 -0.047 0.000 1.037 48 S CA 1.104 59.233 58.200 -0.118 0.000 1.024 48 S CB -0.176 62.995 63.200 -0.048 0.000 0.861 48 S HN 0.550 nan 8.310 nan 0.000 0.456 49 A N 2.047 124.831 122.820 -0.060 0.000 1.940 49 A HA -0.067 4.233 4.320 -0.033 0.000 0.219 49 A C 2.458 180.023 177.584 -0.032 0.000 1.176 49 A CA 2.150 54.151 52.037 -0.061 0.000 0.631 49 A CB -1.384 17.555 19.000 -0.101 0.000 0.814 49 A HN 0.831 nan 8.150 nan 0.000 0.446 50 T N -3.549 110.986 114.554 -0.032 0.000 3.069 50 T HA 0.480 4.810 4.350 -0.033 0.000 0.252 50 T C 0.031 174.727 174.700 -0.007 0.000 1.053 50 T CA -0.340 61.749 62.100 -0.018 0.000 0.964 50 T CB -0.114 68.742 68.868 -0.019 0.000 1.005 50 T HN -0.015 nan 8.240 nan 0.000 0.532 51 L N 4.245 125.463 121.223 -0.008 0.000 2.289 51 L HA 0.478 4.798 4.340 -0.033 0.000 0.285 51 L C 0.316 177.207 176.870 0.035 0.000 1.049 51 L CA -1.044 53.805 54.840 0.015 0.000 0.804 51 L CB 0.802 42.862 42.059 0.001 0.000 1.195 51 L HN 0.397 nan 8.230 nan 0.000 0.428 52 N N 1.038 119.768 118.700 0.050 0.000 2.354 52 N HA -0.024 4.696 4.740 -0.033 0.000 0.246 52 N C 0.924 176.483 175.510 0.082 0.000 1.285 52 N CA 0.159 53.247 53.050 0.063 0.000 0.925 52 N CB 0.201 38.739 38.487 0.086 0.000 1.174 52 N HN 0.503 nan 8.380 nan 0.000 0.478 53 H N -1.291 117.826 119.070 0.078 0.000 2.352 53 H HA -0.095 4.441 4.556 -0.032 0.000 0.299 53 H C 0.726 176.084 175.328 0.051 0.000 1.097 53 H CA 2.210 58.283 56.048 0.042 0.000 1.311 53 H CB 0.083 29.834 29.762 -0.019 0.000 1.377 53 H HN 0.597 nan 8.280 nan 0.000 0.504 54 D N 0.271 120.769 120.400 0.164 0.000 2.123 54 D HA -0.108 4.513 4.640 -0.033 0.000 0.200 54 D C 1.942 178.317 176.300 0.126 0.000 0.976 54 D CA 0.943 55.010 54.000 0.111 0.000 0.831 54 D CB -0.156 40.690 40.800 0.076 0.000 0.974 54 D HN 0.532 nan 8.370 nan 0.000 0.469 55 E N -0.186 120.087 120.200 0.123 0.000 2.077 55 E HA -0.202 4.128 4.350 -0.033 0.000 0.193 55 E C 1.995 178.692 176.600 0.162 0.000 0.989 55 E CA 0.796 57.264 56.400 0.113 0.000 0.800 55 E CB -0.170 29.578 29.700 0.080 0.000 0.746 55 E HN 0.507 nan 8.360 nan 0.000 0.452 56 H N 0.094 119.206 119.070 0.070 0.000 2.290 56 H HA -0.127 4.409 4.556 -0.033 0.000 0.298 56 H C 2.093 177.534 175.328 0.189 0.000 1.087 56 H CA 1.483 57.589 56.048 0.097 0.000 1.291 56 H CB 0.051 29.853 29.762 0.067 0.000 1.369 56 H HN 0.179 nan 8.280 nan 0.000 0.492 57 A N 0.635 123.710 122.820 0.425 0.000 1.902 57 A HA -0.199 4.102 4.320 -0.033 0.000 0.217 57 A C 2.011 179.787 177.584 0.320 0.000 1.181 57 A CA 1.870 54.170 52.037 0.439 0.000 0.623 57 A CB -0.441 18.649 19.000 0.149 0.000 0.818 57 A HN 0.553 nan 8.150 nan 0.000 0.443 58 D N -0.324 120.197 120.400 0.201 0.000 2.123 58 D HA -0.108 4.512 4.640 -0.033 0.000 0.196 58 D C 2.018 178.391 176.300 0.120 0.000 0.992 58 D CA 1.392 55.474 54.000 0.137 0.000 0.833 58 D CB -0.394 40.463 40.800 0.095 0.000 0.954 58 D HN 0.223 nan 8.370 nan 0.000 0.455 59 V N 0.382 120.367 119.914 0.118 0.000 2.358 59 V HA -0.186 3.914 4.120 -0.033 0.000 0.246 59 V C 2.599 178.729 176.094 0.059 0.000 1.047 59 V CA 0.946 63.285 62.300 0.065 0.000 1.035 59 V CB -0.352 31.485 31.823 0.024 0.000 0.658 59 V HN 0.063 nan 8.190 nan 0.000 0.452 60 V N -0.453 119.519 119.914 0.097 0.000 2.295 60 V HA -0.289 3.812 4.120 -0.033 0.000 0.246 60 V C 2.524 178.646 176.094 0.046 0.000 1.049 60 V CA 1.918 64.225 62.300 0.012 0.000 1.024 60 V CB -0.624 31.117 31.823 -0.138 0.000 0.648 60 V HN 0.408 nan 8.190 nan 0.000 0.447 61 M N -1.170 118.515 119.600 0.141 0.000 2.159 61 M HA -0.165 4.296 4.480 -0.033 0.000 0.263 61 M C 2.138 178.480 176.300 0.071 0.000 1.063 61 M CA 1.766 57.139 55.300 0.121 0.000 1.110 61 M CB -1.185 31.504 32.600 0.148 0.000 1.374 61 M HN 0.372 nan 8.290 nan 0.000 0.411 62 M N -0.303 119.334 119.600 0.062 0.000 2.117 62 M HA -0.180 4.281 4.480 -0.033 0.000 0.262 62 M C 1.856 178.173 176.300 0.028 0.000 1.065 62 M CA 1.607 56.932 55.300 0.042 0.000 1.114 62 M CB -0.159 32.464 32.600 0.038 0.000 1.361 62 M HN 0.216 nan 8.290 nan 0.000 0.408 63 T N 1.192 115.758 114.554 0.020 0.000 2.746 63 T HA -0.150 4.180 4.350 -0.033 0.000 0.267 63 T C 1.572 176.275 174.700 0.004 0.000 1.039 63 T CA 1.391 63.495 62.100 0.007 0.000 1.142 63 T CB -0.321 68.539 68.868 -0.013 0.000 0.866 63 T HN 0.312 nan 8.240 nan 0.000 0.444 64 L N 1.565 122.791 121.223 0.005 0.000 2.017 64 L HA -0.054 4.266 4.340 -0.033 0.000 0.208 64 L C 2.119 178.998 176.870 0.015 0.000 1.073 64 L CA 1.947 56.791 54.840 0.006 0.000 0.745 64 L CB -0.772 41.297 42.059 0.016 0.000 0.894 64 L HN 0.188 nan 8.230 nan 0.000 0.432 65 D N -0.909 119.505 120.400 0.024 0.000 2.092 65 D HA -0.244 4.377 4.640 -0.033 0.000 0.193 65 D C 2.179 178.490 176.300 0.018 0.000 0.994 65 D CA 1.888 55.902 54.000 0.023 0.000 0.828 65 D CB -0.185 40.632 40.800 0.028 0.000 0.963 65 D HN 0.399 nan 8.370 nan 0.000 0.450 66 L N -0.034 121.200 121.223 0.018 0.000 2.093 66 L HA -0.067 4.253 4.340 -0.033 0.000 0.208 66 L C 2.614 179.494 176.870 0.017 0.000 1.085 66 L CA 0.979 55.830 54.840 0.018 0.000 0.755 66 L CB -0.509 41.563 42.059 0.021 0.000 0.904 66 L HN 0.109 nan 8.230 nan 0.000 0.435 67 A N -0.659 122.169 122.820 0.013 0.000 1.933 67 A HA -0.272 4.028 4.320 -0.033 0.000 0.218 67 A C 1.166 178.752 177.584 0.005 0.000 1.175 67 A CA 1.438 53.480 52.037 0.009 0.000 0.628 67 A CB -0.441 18.558 19.000 -0.002 0.000 0.814 67 A HN 0.554 nan 8.150 nan 0.000 0.444 68 D N -3.033 117.370 120.400 0.005 0.000 2.699 68 D HA -0.110 4.511 4.640 -0.033 0.000 0.239 68 D C 0.903 177.203 176.300 -0.001 0.000 1.136 68 D CA 1.813 55.816 54.000 0.005 0.000 0.668 68 D CB -1.635 39.168 40.800 0.006 0.000 1.060 68 D HN 1.454 nan 8.370 nan 0.000 0.429 69 G N -0.071 108.726 108.800 -0.004 0.000 2.186 69 G HA2 -0.448 3.492 3.960 -0.033 0.000 0.266 69 G HA3 -0.448 3.492 3.960 -0.033 0.000 0.266 69 G C 1.199 176.089 174.900 -0.017 0.000 0.982 69 G CA 0.859 45.952 45.100 -0.011 0.000 0.670 69 G HN 0.599 nan 8.290 nan 0.000 0.533 70 R N -0.737 119.755 120.500 -0.014 0.000 2.240 70 R HA 0.508 4.828 4.340 -0.033 0.000 0.203 70 R C 0.982 177.268 176.300 -0.024 0.000 1.011 70 R CA 1.004 57.094 56.100 -0.016 0.000 1.007 70 R CB 0.613 30.908 30.300 -0.008 0.000 0.911 70 R HN 0.575 nan 8.270 nan 0.000 0.468 71 I N 0.799 121.352 120.570 -0.028 0.000 2.710 71 I HA 0.289 4.439 4.170 -0.033 0.000 0.290 71 I C -2.869 173.216 176.117 -0.053 0.000 1.318 71 I CA -2.647 58.629 61.300 -0.041 0.000 1.045 71 I CB 2.529 40.513 38.000 -0.026 0.000 1.307 71 I HN -0.177 nan 8.210 nan 0.000 0.424 72 P HA 0.256 nan 4.420 nan 0.000 0.271 72 P C -1.327 175.929 177.300 -0.074 0.000 1.218 72 P CA -0.247 62.799 63.100 -0.090 0.000 0.780 72 P CB 0.928 32.535 31.700 -0.156 0.000 0.901 73 V N 4.320 124.201 119.914 -0.055 0.000 2.444 73 V HA 0.367 4.468 4.120 -0.033 0.000 0.294 73 V C 0.107 176.181 176.094 -0.034 0.000 1.022 73 V CA -0.447 61.822 62.300 -0.052 0.000 0.850 73 V CB 1.459 33.250 31.823 -0.054 0.000 0.992 73 V HN 0.396 nan 8.190 nan 0.000 0.426 74 I N 4.088 124.642 120.570 -0.027 0.000 2.336 74 I HA 0.637 4.788 4.170 -0.033 0.000 0.292 74 I C 0.622 176.692 176.117 -0.078 0.000 0.991 74 I CA -0.342 60.959 61.300 0.001 0.000 1.227 74 I CB 1.714 39.746 38.000 0.054 0.000 1.366 74 I HN 0.686 nan 8.210 nan 0.000 0.466 75 A N 4.981 127.721 122.820 -0.133 0.000 2.328 75 A HA 0.609 4.909 4.320 -0.033 0.000 0.284 75 A C 0.558 178.110 177.584 -0.054 0.000 1.160 75 A CA -0.417 51.476 52.037 -0.240 0.000 0.818 75 A CB 0.343 18.968 19.000 -0.624 0.000 1.087 75 A HN 0.853 nan 8.150 nan 0.000 0.504 76 G N 1.307 110.120 108.800 0.022 0.000 2.334 76 G HA2 0.399 4.339 3.960 -0.033 0.000 0.261 76 G HA3 0.399 4.339 3.960 -0.033 0.000 0.261 76 G C 0.673 175.756 174.900 0.306 0.000 1.257 76 G CA 0.589 45.782 45.100 0.156 0.000 0.935 76 G HN 1.246 nan 8.290 nan 0.000 0.480 77 T N -0.211 114.507 114.554 0.273 0.000 3.209 77 T HA 0.362 4.692 4.350 -0.033 0.000 0.295 77 T C 1.041 175.898 174.700 0.261 0.000 0.977 77 T CA 0.229 62.496 62.100 0.278 0.000 0.922 77 T CB 0.427 69.448 68.868 0.255 0.000 1.152 77 T HN 0.713 nan 8.240 nan 0.000 0.527 78 G N 0.860 109.844 108.800 0.307 0.000 2.544 78 G HA2 0.592 4.532 3.960 -0.033 0.000 0.242 78 G HA3 0.592 4.532 3.960 -0.033 0.000 0.242 78 G C -0.304 174.789 174.900 0.322 0.000 1.247 78 G CA -0.047 45.254 45.100 0.333 0.000 0.840 78 G HN 0.934 nan 8.290 nan 0.000 0.578 79 A N 1.162 124.148 122.820 0.277 0.000 2.605 79 A HA 0.571 4.871 4.320 -0.033 0.000 0.294 79 A C 0.390 177.903 177.584 -0.120 0.000 1.062 79 A CA -0.420 51.725 52.037 0.180 0.000 0.682 79 A CB 1.228 20.334 19.000 0.176 0.000 1.278 79 A HN 0.791 nan 8.150 nan 0.000 0.410 80 N N 0.380 118.800 118.700 -0.467 0.000 2.336 80 N HA 0.310 5.031 4.740 -0.033 0.000 0.189 80 N C 0.177 175.505 175.510 -0.303 0.000 1.113 80 N CA 0.771 53.432 53.050 -0.649 0.000 0.858 80 N CB 0.456 38.307 38.487 -1.061 0.000 0.970 80 N HN 0.985 nan 8.380 nan 0.000 0.471 81 A N -0.287 122.465 122.820 -0.113 0.000 2.318 81 A HA 0.551 4.852 4.320 -0.033 0.000 0.317 81 A C 0.880 178.497 177.584 0.055 0.000 1.159 81 A CA -0.595 51.423 52.037 -0.032 0.000 0.799 81 A CB 0.849 19.838 19.000 -0.019 0.000 1.194 81 A HN 0.123 nan 8.150 nan 0.000 0.479 82 T N 2.062 116.669 114.554 0.087 0.000 2.759 82 T HA -0.151 4.180 4.350 -0.033 0.000 0.269 82 T C 2.220 176.863 174.700 -0.094 0.000 1.042 82 T CA 2.154 64.269 62.100 0.025 0.000 1.140 82 T CB -0.172 68.706 68.868 0.018 0.000 0.864 82 T HN 0.905 nan 8.240 nan 0.000 0.455 83 A N 1.459 124.233 122.820 -0.077 0.000 1.933 83 A HA -0.139 4.162 4.320 -0.033 0.000 0.218 83 A C 2.233 179.755 177.584 -0.105 0.000 1.175 83 A CA 1.556 53.526 52.037 -0.112 0.000 0.628 83 A CB -0.487 18.461 19.000 -0.087 0.000 0.814 83 A HN 0.550 nan 8.150 nan 0.000 0.444 84 E N -0.443 119.727 120.200 -0.051 0.000 2.072 84 E HA -0.079 4.252 4.350 -0.033 0.000 0.191 84 E C 2.363 178.978 176.600 0.024 0.000 0.985 84 E CA 0.814 57.206 56.400 -0.015 0.000 0.801 84 E CB -0.253 29.503 29.700 0.094 0.000 0.750 84 E HN 0.614 nan 8.360 nan 0.000 0.452 85 A N 1.187 124.019 122.820 0.020 0.000 1.908 85 A HA -0.195 4.105 4.320 -0.033 0.000 0.218 85 A C 2.145 179.701 177.584 -0.047 0.000 1.181 85 A CA 1.154 53.199 52.037 0.013 0.000 0.627 85 A CB -0.594 18.374 19.000 -0.053 0.000 0.818 85 A HN 0.153 nan 8.150 nan 0.000 0.445 86 I N -0.631 119.858 120.570 -0.134 0.000 2.179 86 I HA -0.230 3.921 4.170 -0.033 0.000 0.242 86 I C 2.906 178.942 176.117 -0.135 0.000 1.088 86 I CA 1.576 62.763 61.300 -0.188 0.000 1.357 86 I CB -0.219 37.545 38.000 -0.393 0.000 1.051 86 I HN 0.460 nan 8.210 nan 0.000 0.409 87 S N 0.901 116.519 115.700 -0.137 0.000 2.368 87 S HA -0.199 4.251 4.470 -0.033 0.000 0.225 87 S C 2.059 176.578 174.600 -0.134 0.000 1.030 87 S CA 1.304 59.419 58.200 -0.140 0.000 0.999 87 S CB -0.334 62.761 63.200 -0.174 0.000 0.844 87 S HN 0.291 nan 8.310 nan 0.000 0.459 88 L N 1.756 122.935 121.223 -0.073 0.000 2.017 88 L HA -0.002 4.318 4.340 -0.033 0.000 0.208 88 L C 2.563 179.374 176.870 -0.099 0.000 1.073 88 L CA 2.370 57.164 54.840 -0.075 0.000 0.745 88 L CB -1.587 40.503 42.059 0.051 0.000 0.894 88 L HN 0.329 nan 8.230 nan 0.000 0.432 89 T N -0.833 113.736 114.554 0.025 0.000 2.720 89 T HA -0.260 4.071 4.350 -0.033 0.000 0.268 89 T C 1.810 176.518 174.700 0.013 0.000 1.037 89 T CA 1.735 63.896 62.100 0.101 0.000 1.144 89 T CB -0.203 68.713 68.868 0.080 0.000 0.864 89 T HN 0.454 nan 8.240 nan 0.000 0.444 90 Q N 0.267 120.030 119.800 -0.061 0.000 2.226 90 Q HA -0.024 4.296 4.340 -0.033 0.000 0.204 90 Q C 2.561 178.469 176.000 -0.153 0.000 0.975 90 Q CA 0.915 56.677 55.803 -0.068 0.000 0.866 90 Q CB -0.128 28.573 28.738 -0.062 0.000 0.915 90 Q HN 0.463 nan 8.270 nan 0.000 0.440 91 R N -0.422 119.871 120.500 -0.344 0.000 2.127 91 R HA -0.129 4.191 4.340 -0.033 0.000 0.238 91 R C 1.155 177.166 176.300 -0.482 0.000 1.134 91 R CA 1.146 56.926 56.100 -0.533 0.000 0.975 91 R CB -0.018 29.709 30.300 -0.955 0.000 0.865 91 R HN 0.241 nan 8.270 nan 0.000 0.447 92 F N 0.158 120.123 119.950 0.026 0.000 2.695 92 F HA 0.184 4.692 4.527 -0.032 0.000 0.303 92 F C 0.342 176.162 175.800 0.034 0.000 1.091 92 F CA -0.908 57.113 58.000 0.035 0.000 1.300 92 F CB -0.337 38.690 39.000 0.046 0.000 1.071 92 F HN -0.234 nan 8.300 nan 0.000 0.578 93 N N 1.378 120.153 118.700 0.125 0.000 2.412 93 N HA 0.159 4.880 4.740 -0.033 0.000 0.254 93 N C 0.692 176.250 175.510 0.079 0.000 1.232 93 N CA 1.256 54.361 53.050 0.092 0.000 0.880 93 N CB -0.278 38.240 38.487 0.053 0.000 1.076 93 N HN 0.438 nan 8.380 nan 0.000 0.458 94 D N -0.699 119.746 120.400 0.075 0.000 2.689 94 D HA -0.197 4.424 4.640 -0.033 0.000 0.237 94 D C 0.843 177.185 176.300 0.070 0.000 1.148 94 D CA 1.295 55.331 54.000 0.060 0.000 0.656 94 D CB -1.973 38.852 40.800 0.041 0.000 1.050 94 D HN 0.555 nan 8.370 nan 0.000 0.426 95 S N -2.991 112.767 115.700 0.097 0.000 2.524 95 S HA 0.525 4.975 4.470 -0.033 0.000 0.222 95 S C 2.300 176.951 174.600 0.084 0.000 1.040 95 S CA 1.276 59.542 58.200 0.110 0.000 0.915 95 S CB 0.994 64.309 63.200 0.191 0.000 0.831 95 S HN 2.312 nan 8.310 nan 0.000 0.492 96 G N 2.117 110.959 108.800 0.070 0.000 2.238 96 G HA2 -0.203 3.738 3.960 -0.033 0.000 0.217 96 G HA3 -0.203 3.738 3.960 -0.033 0.000 0.217 96 G C 0.147 175.070 174.900 0.038 0.000 0.996 96 G CA -0.216 44.911 45.100 0.047 0.000 0.632 96 G HN 1.097 nan 8.290 nan 0.000 0.503 97 I N 0.706 121.306 120.570 0.049 0.000 2.754 97 I HA 0.516 4.666 4.170 -0.033 0.000 0.285 97 I C 1.798 177.946 176.117 0.053 0.000 1.166 97 I CA -0.173 61.141 61.300 0.023 0.000 1.417 97 I CB 1.321 39.306 38.000 -0.025 0.000 1.382 97 I HN 0.387 nan 8.210 nan 0.000 0.588 98 V N 2.458 122.407 119.914 0.058 0.000 3.506 98 V HA 0.588 4.688 4.120 -0.033 0.000 0.263 98 V C 0.829 177.076 176.094 0.254 0.000 1.203 98 V CA 0.823 63.188 62.300 0.109 0.000 1.133 98 V CB -1.132 30.699 31.823 0.012 0.000 0.802 98 V HN 1.176 nan 8.190 nan 0.000 0.459 99 G N -1.806 107.114 108.800 0.201 0.000 2.441 99 G HA2 0.471 4.412 3.960 -0.033 0.000 0.294 99 G HA3 0.471 4.412 3.960 -0.033 0.000 0.294 99 G C -1.682 173.255 174.900 0.062 0.000 1.393 99 G CA 0.032 45.222 45.100 0.149 0.000 0.796 99 G HN 0.279 nan 8.290 nan 0.000 0.494 100 C N -0.487 118.819 119.300 0.009 0.000 2.507 100 C HA 0.767 5.208 4.460 -0.033 0.000 0.319 100 C C -0.308 174.683 174.990 0.002 0.000 1.208 100 C CA -0.635 58.400 59.018 0.027 0.000 1.619 100 C CB 0.849 28.637 27.740 0.080 0.000 2.230 100 C HN 0.800 nan 8.230 nan 0.000 0.492 101 L N 2.642 123.887 121.223 0.037 0.000 2.280 101 L HA 0.657 4.977 4.340 -0.033 0.000 0.287 101 L C 0.074 177.054 176.870 0.183 0.000 1.023 101 L CA 0.602 55.472 54.840 0.050 0.000 0.819 101 L CB 1.188 43.242 42.059 -0.010 0.000 1.212 101 L HN 0.809 nan 8.230 nan 0.000 0.420 102 T N 4.806 119.505 114.554 0.241 0.000 2.864 102 T HA 0.414 4.744 4.350 -0.033 0.000 0.299 102 T C -0.962 174.052 174.700 0.523 0.000 1.011 102 T CA -0.377 61.952 62.100 0.381 0.000 0.975 102 T CB 0.872 69.971 68.868 0.384 0.000 0.962 102 T HN 0.453 nan 8.240 nan 0.000 0.448 103 V N 6.439 126.640 119.914 0.479 0.000 2.732 103 V HA 0.517 4.618 4.120 -0.033 0.000 0.297 103 V C 1.001 177.341 176.094 0.408 0.000 1.060 103 V CA -0.114 62.382 62.300 0.326 0.000 1.038 103 V CB 1.278 33.119 31.823 0.030 0.000 1.003 103 V HN 1.129 nan 8.190 nan 0.000 0.481 104 T N 5.805 120.586 114.554 0.378 0.000 2.933 104 T HA 0.134 4.464 4.350 -0.033 0.000 0.306 104 T C -2.471 172.216 174.700 -0.022 0.000 1.045 104 T CA -0.803 61.431 62.100 0.223 0.000 1.143 104 T CB 0.343 69.314 68.868 0.172 0.000 1.003 104 T HN 0.611 nan 8.240 nan 0.000 0.540 105 P HA 0.093 nan 4.420 nan 0.000 0.263 105 P C -0.751 176.399 177.300 -0.251 0.000 1.175 105 P CA 0.121 62.930 63.100 -0.485 0.000 0.761 105 P CB -0.097 31.227 31.700 -0.626 0.000 0.794 106 Y N 1.746 122.021 120.300 -0.041 0.000 2.457 106 Y HA 0.493 5.024 4.550 -0.033 0.000 0.333 106 Y C 1.203 177.172 175.900 0.115 0.000 1.119 106 Y CA -1.191 56.921 58.100 0.019 0.000 1.143 106 Y CB 0.497 38.972 38.460 0.025 0.000 1.230 106 Y HN 0.520 nan 8.280 nan 0.000 0.469 107 Y N 1.340 121.703 120.300 0.105 0.000 2.768 107 Y HA -0.437 4.093 4.550 -0.033 0.000 0.480 107 Y C 1.267 177.160 175.900 -0.011 0.000 1.271 107 Y CA 2.274 60.408 58.100 0.057 0.000 2.593 107 Y CB -1.475 37.046 38.460 0.102 0.000 0.968 107 Y HN 0.812 nan 8.280 nan 0.000 0.531 108 N N 1.651 120.295 118.700 -0.093 0.000 2.412 108 N HA 0.045 4.765 4.740 -0.033 0.000 0.184 108 N C -0.135 175.283 175.510 -0.154 0.000 1.101 108 N CA 1.035 53.986 53.050 -0.166 0.000 0.881 108 N CB -0.276 38.154 38.487 -0.096 0.000 0.969 108 N HN 0.531 nan 8.380 nan 0.000 0.459 109 R N 0.329 120.752 120.500 -0.127 0.000 3.127 109 R HA -0.091 4.229 4.340 -0.033 0.000 0.247 109 R C -2.041 174.208 176.300 -0.086 0.000 0.896 109 R CA 0.496 56.539 56.100 -0.095 0.000 0.624 109 R CB -2.142 28.100 30.300 -0.098 0.000 1.154 109 R HN 0.489 nan 8.270 nan 0.000 0.474 110 P HA 0.053 nan 4.420 nan 0.000 0.272 110 P C 0.405 177.681 177.300 -0.040 0.000 1.230 110 P CA -0.248 62.803 63.100 -0.081 0.000 0.788 110 P CB 0.641 32.265 31.700 -0.125 0.000 0.949 111 S N 0.968 116.656 115.700 -0.020 0.000 2.626 111 S HA 0.023 4.473 4.470 -0.033 0.000 0.257 111 S C 1.366 175.985 174.600 0.031 0.000 1.288 111 S CA -0.449 57.753 58.200 0.004 0.000 0.980 111 S CB 0.201 63.405 63.200 0.007 0.000 0.975 111 S HN 0.412 nan 8.310 nan 0.000 0.577 112 Q N 0.307 120.134 119.800 0.044 0.000 2.124 112 Q HA -0.131 4.190 4.340 -0.033 0.000 0.202 112 Q C 2.055 178.125 176.000 0.116 0.000 0.977 112 Q CA 1.848 57.699 55.803 0.079 0.000 0.850 112 Q CB -0.703 28.070 28.738 0.059 0.000 0.901 112 Q HN 0.928 nan 8.270 nan 0.000 0.429 113 E N 0.410 120.661 120.200 0.086 0.000 2.077 113 E HA -0.121 4.209 4.350 -0.033 0.000 0.193 113 E C 1.967 178.658 176.600 0.152 0.000 0.989 113 E CA 1.563 58.034 56.400 0.119 0.000 0.800 113 E CB -0.692 29.046 29.700 0.065 0.000 0.746 113 E HN 0.364 nan 8.360 nan 0.000 0.452 114 G N 0.764 109.614 108.800 0.083 0.000 2.418 114 G HA2 -0.234 3.707 3.960 -0.033 0.000 0.217 114 G HA3 -0.234 3.707 3.960 -0.033 0.000 0.217 114 G C 1.611 176.542 174.900 0.052 0.000 1.158 114 G CA 0.988 46.116 45.100 0.046 0.000 0.771 114 G HN 0.304 nan 8.290 nan 0.000 0.545 115 L N -0.968 120.303 121.223 0.080 0.000 2.012 115 L HA -0.130 4.190 4.340 -0.033 0.000 0.210 115 L C 2.588 179.628 176.870 0.284 0.000 1.073 115 L CA 1.569 56.490 54.840 0.136 0.000 0.748 115 L CB -0.635 41.576 42.059 0.252 0.000 0.891 115 L HN 0.294 nan 8.230 nan 0.000 0.431 116 Y N 0.974 121.383 120.300 0.183 0.000 2.097 116 Y HA -0.311 4.220 4.550 -0.033 0.000 0.282 116 Y C 2.846 178.838 175.900 0.152 0.000 1.152 116 Y CA 1.723 59.932 58.100 0.182 0.000 1.136 116 Y CB -0.221 38.304 38.460 0.109 0.000 0.975 116 Y HN 0.165 nan 8.280 nan 0.000 0.498 117 Q N -0.890 118.956 119.800 0.077 0.000 2.124 117 Q HA -0.236 4.084 4.340 -0.033 0.000 0.202 117 Q C 2.196 178.163 176.000 -0.055 0.000 0.977 117 Q CA 2.011 57.797 55.803 -0.028 0.000 0.850 117 Q CB -0.831 27.951 28.738 0.074 0.000 0.901 117 Q HN 0.742 nan 8.270 nan 0.000 0.429 118 H N -0.122 118.856 119.070 -0.152 0.000 2.293 118 H HA -0.114 4.422 4.556 -0.033 0.000 0.300 118 H C 1.566 176.746 175.328 -0.246 0.000 1.082 118 H CA 1.769 57.660 56.048 -0.262 0.000 1.308 118 H CB -0.187 29.316 29.762 -0.431 0.000 1.375 118 H HN 0.094 nan 8.280 nan 0.000 0.495 119 F N 0.890 120.819 119.950 -0.035 0.000 2.206 119 F HA 0.010 4.518 4.527 -0.032 0.000 0.298 119 F C 2.641 178.350 175.800 -0.151 0.000 1.090 119 F CA 1.315 59.260 58.000 -0.090 0.000 1.323 119 F CB -0.471 38.543 39.000 0.023 0.000 1.028 119 F HN 0.169 nan 8.300 nan 0.000 0.492 120 K N 0.556 120.909 120.400 -0.079 0.000 2.032 120 K HA -0.195 4.105 4.320 -0.033 0.000 0.209 120 K C 2.304 178.859 176.600 -0.075 0.000 1.048 120 K CA 1.403 57.584 56.287 -0.176 0.000 0.927 120 K CB -0.362 31.866 32.500 -0.453 0.000 0.712 120 K HN 0.176 nan 8.250 nan 0.000 0.441 121 A N 1.322 124.098 122.820 -0.074 0.000 1.883 121 A HA -0.175 4.126 4.320 -0.033 0.000 0.217 121 A C 2.115 179.751 177.584 0.088 0.000 1.186 121 A CA 1.758 53.802 52.037 0.012 0.000 0.624 121 A CB -0.654 18.320 19.000 -0.042 0.000 0.822 121 A HN 0.375 nan 8.150 nan 0.000 0.444 122 I N -0.289 120.253 120.570 -0.048 0.000 2.142 122 I HA -0.301 3.850 4.170 -0.033 0.000 0.240 122 I C 3.008 179.170 176.117 0.076 0.000 1.078 122 I CA 1.197 62.482 61.300 -0.025 0.000 1.343 122 I CB -0.447 37.497 38.000 -0.093 0.000 1.046 122 I HN 0.356 nan 8.210 nan 0.000 0.405 123 A N 0.349 123.206 122.820 0.062 0.000 1.940 123 A HA -0.256 4.044 4.320 -0.033 0.000 0.219 123 A C 2.171 179.779 177.584 0.040 0.000 1.176 123 A CA 1.879 53.947 52.037 0.052 0.000 0.631 123 A CB -0.689 18.334 19.000 0.037 0.000 0.814 123 A HN 0.492 nan 8.150 nan 0.000 0.446 124 E N -1.289 118.930 120.200 0.033 0.000 2.265 124 E HA -0.176 4.154 4.350 -0.033 0.000 0.196 124 E C 0.758 177.289 176.600 -0.115 0.000 0.996 124 E CA 1.057 57.432 56.400 -0.041 0.000 0.832 124 E CB -0.154 29.501 29.700 -0.076 0.000 0.756 124 E HN 0.838 nan 8.360 nan 0.000 0.491 125 H N -1.109 117.949 119.070 -0.020 0.000 2.537 125 H HA 0.222 4.758 4.556 -0.033 0.000 0.295 125 H C -0.423 174.903 175.328 -0.004 0.000 1.054 125 H CA 0.326 56.364 56.048 -0.017 0.000 1.156 125 H CB 0.786 30.531 29.762 -0.028 0.000 1.468 125 H HN -0.121 nan 8.280 nan 0.000 0.551 126 T N -1.445 113.155 114.554 0.077 0.000 2.840 126 T HA 0.101 4.432 4.350 -0.033 0.000 0.317 126 T C -0.314 174.410 174.700 0.040 0.000 1.401 126 T CA -0.714 61.424 62.100 0.065 0.000 1.028 126 T CB 1.343 70.260 68.868 0.082 0.000 1.317 126 T HN 0.036 nan 8.240 nan 0.000 0.495 127 D N 1.342 121.767 120.400 0.042 0.000 2.360 127 D HA 0.170 4.790 4.640 -0.033 0.000 0.210 127 D C 0.428 176.754 176.300 0.044 0.000 1.047 127 D CA 0.069 54.091 54.000 0.036 0.000 0.854 127 D CB 0.281 41.101 40.800 0.033 0.000 0.936 127 D HN 0.181 nan 8.370 nan 0.000 0.514 128 L N 2.018 123.274 121.223 0.056 0.000 2.426 128 L HA 0.207 4.527 4.340 -0.033 0.000 0.271 128 L C -2.005 174.883 176.870 0.030 0.000 1.169 128 L CA -1.819 53.058 54.840 0.062 0.000 0.836 128 L CB -0.246 41.863 42.059 0.084 0.000 1.112 128 L HN -0.251 nan 8.230 nan 0.000 0.465 129 P HA 0.012 nan 4.420 nan 0.000 0.264 129 P C -0.962 176.250 177.300 -0.146 0.000 1.183 129 P CA 0.068 63.114 63.100 -0.090 0.000 0.763 129 P CB 0.370 31.988 31.700 -0.136 0.000 0.807 130 Q N 2.836 122.535 119.800 -0.168 0.000 2.333 130 Q HA 0.447 4.768 4.340 -0.033 0.000 0.268 130 Q C -0.306 175.547 176.000 -0.245 0.000 1.007 130 Q CA -0.409 55.310 55.803 -0.140 0.000 0.810 130 Q CB 1.795 30.504 28.738 -0.048 0.000 1.264 130 Q HN 0.459 nan 8.270 nan 0.000 0.452 131 I N 3.514 123.940 120.570 -0.240 0.000 2.328 131 I HA 0.149 4.299 4.170 -0.033 0.000 0.287 131 I C -0.204 175.829 176.117 -0.140 0.000 1.012 131 I CA -0.847 60.298 61.300 -0.258 0.000 1.195 131 I CB 0.739 38.577 38.000 -0.270 0.000 1.350 131 I HN 0.228 nan 8.210 nan 0.000 0.464 132 L N 6.987 128.101 121.223 -0.182 0.000 2.482 132 L HA 0.105 4.426 4.340 -0.033 0.000 0.273 132 L C -0.418 176.474 176.870 0.037 0.000 1.228 132 L CA 0.298 55.008 54.840 -0.217 0.000 0.827 132 L CB -0.289 41.577 42.059 -0.321 0.000 1.099 132 L HN 0.393 nan 8.230 nan 0.000 0.494 133 Y N 2.650 122.931 120.300 -0.031 0.000 2.332 133 Y HA 0.389 4.920 4.550 -0.032 0.000 0.325 133 Y C -0.879 175.082 175.900 0.101 0.000 1.054 133 Y CA -1.887 56.241 58.100 0.047 0.000 1.119 133 Y CB 1.220 39.726 38.460 0.077 0.000 1.168 133 Y HN 0.711 nan 8.280 nan 0.000 0.439 134 N N 4.197 123.067 118.700 0.283 0.000 2.407 134 N HA 0.566 5.286 4.740 -0.033 0.000 0.277 134 N C -1.919 173.634 175.510 0.072 0.000 0.995 134 N CA -0.275 52.844 53.050 0.116 0.000 0.903 134 N CB 1.710 40.274 38.487 0.129 0.000 1.218 134 N HN 0.440 nan 8.380 nan 0.000 0.487 135 V N 6.870 126.754 119.914 -0.051 0.000 2.811 135 V HA 0.368 4.468 4.120 -0.033 0.000 0.266 135 V C -2.101 173.973 176.094 -0.034 0.000 0.872 135 V CA -1.303 60.971 62.300 -0.044 0.000 0.992 135 V CB 1.433 33.184 31.823 -0.121 0.000 1.016 135 V HN 0.620 nan 8.190 nan 0.000 0.496 136 P HA -0.144 nan 4.420 nan 0.000 0.218 136 P C 1.880 179.185 177.300 0.008 0.000 1.148 136 P CA 2.117 65.223 63.100 0.010 0.000 0.822 136 P CB 0.175 31.887 31.700 0.019 0.000 0.784 137 S N -0.824 114.877 115.700 0.003 0.000 2.419 137 S HA -0.142 4.309 4.470 -0.033 0.000 0.235 137 S C 1.907 176.512 174.600 0.007 0.000 1.019 137 S CA 0.964 59.166 58.200 0.003 0.000 0.982 137 S CB -0.744 62.453 63.200 -0.006 0.000 0.789 137 S HN 0.169 nan 8.310 nan 0.000 0.490 138 R N 0.509 121.008 120.500 -0.002 0.000 2.175 138 R HA 0.101 4.421 4.340 -0.033 0.000 0.202 138 R C 2.455 178.768 176.300 0.022 0.000 1.018 138 R CA 1.331 57.428 56.100 -0.006 0.000 1.029 138 R CB -0.251 30.023 30.300 -0.043 0.000 0.959 138 R HN 0.725 nan 8.270 nan 0.000 0.480 139 T N -3.679 110.896 114.554 0.036 0.000 3.037 139 T HA 0.167 4.497 4.350 -0.033 0.000 0.252 139 T C 1.477 176.231 174.700 0.089 0.000 1.073 139 T CA 0.608 62.770 62.100 0.104 0.000 1.091 139 T CB 0.732 69.651 68.868 0.084 0.000 0.935 139 T HN 0.311 nan 8.240 nan 0.000 0.488 140 G N 0.707 109.536 108.800 0.048 0.000 2.155 140 G HA2 -0.248 3.692 3.960 -0.033 0.000 0.257 140 G HA3 -0.248 3.692 3.960 -0.033 0.000 0.257 140 G C 0.209 175.115 174.900 0.010 0.000 0.983 140 G CA 0.092 45.206 45.100 0.024 0.000 0.676 140 G HN 1.115 nan 8.290 nan 0.000 0.528 141 C N 0.116 119.427 119.300 0.018 0.000 2.698 141 C HA 0.751 5.191 4.460 -0.033 0.000 0.309 141 C C -1.279 173.729 174.990 0.031 0.000 1.186 141 C CA -0.633 58.394 59.018 0.015 0.000 1.474 141 C CB 2.064 29.806 27.740 0.004 0.000 2.020 141 C HN 0.420 nan 8.230 nan 0.000 0.474 142 D N 4.147 124.569 120.400 0.036 0.000 2.469 142 D HA 0.341 4.961 4.640 -0.033 0.000 0.251 142 D C -0.827 175.513 176.300 0.068 0.000 1.173 142 D CA -0.263 53.767 54.000 0.049 0.000 0.882 142 D CB 1.429 42.251 40.800 0.037 0.000 1.129 142 D HN 0.610 nan 8.370 nan 0.000 0.549 143 L N 5.395 126.675 121.223 0.094 0.000 2.485 143 L HA 0.309 4.630 4.340 -0.033 0.000 0.279 143 L C -0.847 176.077 176.870 0.090 0.000 1.124 143 L CA 0.049 54.960 54.840 0.119 0.000 0.888 143 L CB -0.169 41.984 42.059 0.157 0.000 1.217 143 L HN 0.375 nan 8.230 nan 0.000 0.464 144 L N 7.456 128.723 121.223 0.074 0.000 2.418 144 L HA 0.299 4.619 4.340 -0.033 0.000 0.265 144 L C -1.087 175.810 176.870 0.045 0.000 1.143 144 L CA -1.628 53.244 54.840 0.052 0.000 0.809 144 L CB 0.141 42.221 42.059 0.036 0.000 1.124 144 L HN 0.432 nan 8.230 nan 0.000 0.456 145 P HA -0.246 nan 4.420 nan 0.000 0.216 145 P C 1.320 178.615 177.300 -0.008 0.000 1.154 145 P CA 1.264 64.371 63.100 0.012 0.000 0.865 145 P CB 0.184 31.885 31.700 0.003 0.000 0.789 146 E N -0.960 119.236 120.200 -0.006 0.000 2.085 146 E HA -0.183 4.147 4.350 -0.033 0.000 0.194 146 E C 1.453 178.047 176.600 -0.011 0.000 0.994 146 E CA 1.939 58.328 56.400 -0.018 0.000 0.801 146 E CB -0.416 29.274 29.700 -0.016 0.000 0.743 146 E HN 0.179 nan 8.360 nan 0.000 0.453 147 T N 0.374 114.940 114.554 0.022 0.000 2.857 147 T HA -0.080 4.250 4.350 -0.033 0.000 0.266 147 T C 1.970 176.716 174.700 0.077 0.000 1.048 147 T CA 1.055 63.194 62.100 0.065 0.000 1.139 147 T CB -0.126 68.808 68.868 0.110 0.000 0.874 147 T HN 0.031 nan 8.240 nan 0.000 0.455 148 V N 1.833 121.771 119.914 0.040 0.000 2.287 148 V HA -0.162 3.939 4.120 -0.033 0.000 0.248 148 V C 2.910 178.937 176.094 -0.113 0.000 1.053 148 V CA 2.046 64.344 62.300 -0.004 0.000 1.027 148 V CB -1.513 30.313 31.823 0.005 0.000 0.646 148 V HN 0.591 nan 8.190 nan 0.000 0.447 149 G N -0.488 108.238 108.800 -0.123 0.000 2.476 149 G HA2 -0.290 3.651 3.960 -0.033 0.000 0.218 149 G HA3 -0.290 3.651 3.960 -0.033 0.000 0.218 149 G C 1.755 176.604 174.900 -0.085 0.000 1.164 149 G CA 0.825 45.834 45.100 -0.152 0.000 0.768 149 G HN 0.338 nan 8.290 nan 0.000 0.560 150 R N -0.293 120.195 120.500 -0.020 0.000 2.083 150 R HA 0.034 4.355 4.340 -0.033 0.000 0.237 150 R C 2.711 179.117 176.300 0.177 0.000 1.137 150 R CA 1.094 57.216 56.100 0.036 0.000 0.951 150 R CB -0.560 29.733 30.300 -0.012 0.000 0.851 150 R HN 0.401 nan 8.270 nan 0.000 0.434 151 L N -0.248 121.090 121.223 0.192 0.000 2.156 151 L HA -0.048 4.272 4.340 -0.033 0.000 0.208 151 L C 2.502 179.436 176.870 0.107 0.000 1.095 151 L CA 0.849 55.806 54.840 0.196 0.000 0.770 151 L CB -0.412 41.740 42.059 0.154 0.000 0.914 151 L HN 0.165 nan 8.230 nan 0.000 0.439 152 A N 0.042 122.859 122.820 -0.006 0.000 2.125 152 A HA -0.197 4.104 4.320 -0.033 0.000 0.219 152 A C 2.180 179.779 177.584 0.025 0.000 1.156 152 A CA 1.336 53.346 52.037 -0.046 0.000 0.671 152 A CB -0.335 18.308 19.000 -0.595 0.000 0.794 152 A HN 0.340 nan 8.150 nan 0.000 0.459 153 K N -0.372 120.046 120.400 0.031 0.000 2.365 153 K HA 0.063 4.363 4.320 -0.033 0.000 0.199 153 K C 0.003 176.646 176.600 0.072 0.000 1.045 153 K CA 0.216 56.532 56.287 0.049 0.000 0.962 153 K CB -0.088 32.442 32.500 0.050 0.000 0.759 153 K HN 0.313 nan 8.250 nan 0.000 0.469 154 V N 1.813 121.780 119.914 0.088 0.000 2.555 154 V HA -0.086 4.014 4.120 -0.033 0.000 0.286 154 V C 1.464 177.597 176.094 0.065 0.000 1.044 154 V CA 0.080 62.422 62.300 0.070 0.000 1.026 154 V CB 1.329 33.187 31.823 0.057 0.000 0.981 154 V HN 0.092 nan 8.190 nan 0.000 0.480 155 K N 4.342 124.771 120.400 0.048 0.000 2.020 155 K HA -0.166 4.135 4.320 -0.033 0.000 0.212 155 K C 1.530 178.155 176.600 0.042 0.000 1.050 155 K CA 2.152 58.465 56.287 0.044 0.000 0.929 155 K CB -0.504 32.015 32.500 0.032 0.000 0.714 155 K HN 1.024 nan 8.250 nan 0.000 0.443 156 N N 0.194 118.912 118.700 0.030 0.000 2.322 156 N HA 0.060 4.780 4.740 -0.033 0.000 0.194 156 N C 0.173 175.678 175.510 -0.009 0.000 1.126 156 N CA 0.087 53.143 53.050 0.010 0.000 0.845 156 N CB -0.369 38.124 38.487 0.010 0.000 0.976 156 N HN 0.411 nan 8.380 nan 0.000 0.475 157 I N 1.720 122.308 120.570 0.030 0.000 2.308 157 I HA 0.114 4.265 4.170 -0.033 0.000 0.293 157 I C 0.610 176.776 176.117 0.083 0.000 1.078 157 I CA -0.532 60.791 61.300 0.038 0.000 1.292 157 I CB 0.582 38.636 38.000 0.090 0.000 1.423 157 I HN 0.016 nan 8.210 nan 0.000 0.493 158 I N 2.365 122.832 120.570 -0.172 0.000 4.240 158 I HA 0.617 4.767 4.170 -0.033 0.000 0.331 158 I C 0.568 176.096 176.117 -0.980 0.000 1.381 158 I CA -0.212 60.877 61.300 -0.352 0.000 1.136 158 I CB 0.458 38.287 38.000 -0.284 0.000 1.137 158 I HN 0.432 nan 8.210 nan 0.000 0.411 159 G N 0.613 108.680 108.800 -1.221 0.000 2.506 159 G HA2 0.645 4.585 3.960 -0.033 0.000 0.292 159 G HA3 0.645 4.585 3.960 -0.033 0.000 0.292 159 G C -2.174 172.330 174.900 -0.660 0.000 1.425 159 G CA -0.580 43.743 45.100 -1.294 0.000 0.788 159 G HN 0.185 nan 8.290 nan 0.000 0.490 160 I N -0.244 120.143 120.570 -0.305 0.000 2.656 160 I HA 0.592 4.742 4.170 -0.033 0.000 0.292 160 I C -0.625 175.493 176.117 0.001 0.000 1.144 160 I CA -0.994 60.294 61.300 -0.021 0.000 1.038 160 I CB 2.104 40.218 38.000 0.190 0.000 1.244 160 I HN 0.443 nan 8.210 nan 0.000 0.420 161 K N 6.506 126.898 120.400 -0.014 0.000 2.267 161 K HA 0.237 4.538 4.320 -0.033 0.000 0.282 161 K C -0.738 175.903 176.600 0.069 0.000 1.078 161 K CA -0.342 55.909 56.287 -0.060 0.000 0.903 161 K CB 0.689 33.042 32.500 -0.245 0.000 1.111 161 K HN 0.453 nan 8.250 nan 0.000 0.475 162 E N 3.578 123.786 120.200 0.015 0.000 2.073 162 E HA 0.219 4.550 4.350 -0.033 0.000 0.269 162 E C -0.596 176.010 176.600 0.011 0.000 0.917 162 E CA -0.156 56.305 56.400 0.101 0.000 0.757 162 E CB 1.591 31.452 29.700 0.267 0.000 1.111 162 E HN 0.727 nan 8.360 nan 0.000 0.410 163 A N 2.892 125.766 122.820 0.090 0.000 2.465 163 A HA 0.026 4.327 4.320 -0.033 0.000 0.255 163 A C 1.616 179.221 177.584 0.034 0.000 1.274 163 A CA 0.380 52.450 52.037 0.054 0.000 0.920 163 A CB -0.193 18.912 19.000 0.175 0.000 1.033 163 A HN 0.534 nan 8.150 nan 0.000 0.516 164 T N -3.606 110.981 114.554 0.054 0.000 2.915 164 T HA 0.190 4.520 4.350 -0.033 0.000 0.269 164 T C 1.724 176.435 174.700 0.019 0.000 1.071 164 T CA 1.337 63.461 62.100 0.039 0.000 1.132 164 T CB -0.474 68.428 68.868 0.057 0.000 0.878 164 T HN 1.595 nan 8.240 nan 0.000 0.479 165 G N 1.655 110.471 108.800 0.027 0.000 2.168 165 G HA2 -0.287 3.654 3.960 -0.033 0.000 0.263 165 G HA3 -0.287 3.654 3.960 -0.033 0.000 0.263 165 G C 0.045 174.973 174.900 0.047 0.000 0.977 165 G CA 0.137 45.250 45.100 0.021 0.000 0.659 165 G HN 0.811 nan 8.290 nan 0.000 0.533 166 N N 0.643 119.381 118.700 0.064 0.000 2.469 166 N HA 0.436 5.157 4.740 -0.033 0.000 0.239 166 N C 1.579 177.132 175.510 0.072 0.000 1.053 166 N CA -0.488 52.593 53.050 0.053 0.000 0.937 166 N CB 0.397 38.909 38.487 0.042 0.000 1.163 166 N HN 0.218 nan 8.380 nan 0.000 0.509 167 L N 1.783 123.037 121.223 0.052 0.000 2.362 167 L HA -0.100 4.220 4.340 -0.033 0.000 0.219 167 L C 2.134 178.983 176.870 -0.035 0.000 1.134 167 L CA 1.109 55.966 54.840 0.028 0.000 0.807 167 L CB -0.541 41.522 42.059 0.007 0.000 0.927 167 L HN 0.581 nan 8.230 nan 0.000 0.447 168 T N -3.345 111.198 114.554 -0.020 0.000 2.929 168 T HA -0.150 4.180 4.350 -0.033 0.000 0.271 168 T C 1.987 176.666 174.700 -0.035 0.000 1.085 168 T CA 0.477 62.557 62.100 -0.034 0.000 1.125 168 T CB -0.224 68.632 68.868 -0.019 0.000 0.874 168 T HN 0.197 nan 8.240 nan 0.000 0.494 169 R N 0.907 121.403 120.500 -0.006 0.000 2.152 169 R HA 0.046 4.366 4.340 -0.033 0.000 0.232 169 R C 2.468 178.746 176.300 -0.038 0.000 1.117 169 R CA 0.741 56.849 56.100 0.013 0.000 0.981 169 R CB -1.327 29.023 30.300 0.083 0.000 0.870 169 R HN 0.426 nan 8.270 nan 0.000 0.451 170 V N 2.115 121.937 119.914 -0.153 0.000 2.233 170 V HA -0.260 3.840 4.120 -0.033 0.000 0.247 170 V C 1.983 177.975 176.094 -0.170 0.000 1.050 170 V CA 1.934 64.047 62.300 -0.313 0.000 1.010 170 V CB -0.451 31.014 31.823 -0.598 0.000 0.637 170 V HN 0.343 nan 8.190 nan 0.000 0.444 171 N N -0.666 117.949 118.700 -0.142 0.000 2.409 171 N HA -0.088 4.633 4.740 -0.033 0.000 0.179 171 N C 1.921 177.395 175.510 -0.059 0.000 1.032 171 N CA 0.724 53.717 53.050 -0.094 0.000 0.898 171 N CB -0.028 38.403 38.487 -0.092 0.000 0.971 171 N HN 0.610 nan 8.380 nan 0.000 0.441 172 Q N 0.528 120.299 119.800 -0.049 0.000 2.079 172 Q HA 0.000 4.321 4.340 -0.033 0.000 0.200 172 Q C 2.010 177.993 176.000 -0.029 0.000 0.974 172 Q CA 0.937 56.721 55.803 -0.032 0.000 0.840 172 Q CB 0.102 28.828 28.738 -0.020 0.000 0.898 172 Q HN 0.381 nan 8.270 nan 0.000 0.430 173 I N 0.588 121.147 120.570 -0.019 0.000 2.233 173 I HA -0.245 3.905 4.170 -0.033 0.000 0.243 173 I C 2.488 178.586 176.117 -0.032 0.000 1.093 173 I CA 0.924 62.214 61.300 -0.017 0.000 1.380 173 I CB -0.256 37.774 38.000 0.051 0.000 1.067 173 I HN 0.125 nan 8.210 nan 0.000 0.413 174 K N 1.165 121.560 120.400 -0.007 0.000 2.113 174 K HA -0.255 4.045 4.320 -0.033 0.000 0.208 174 K C 2.083 178.673 176.600 -0.016 0.000 1.047 174 K CA 2.103 58.395 56.287 0.009 0.000 0.928 174 K CB -0.006 32.492 32.500 -0.004 0.000 0.716 174 K HN 0.400 nan 8.250 nan 0.000 0.446 175 E N -0.232 119.949 120.200 -0.031 0.000 2.418 175 E HA -0.097 4.234 4.350 -0.033 0.000 0.197 175 E C 1.541 178.114 176.600 -0.045 0.000 1.026 175 E CA 0.705 57.086 56.400 -0.032 0.000 0.862 175 E CB -0.349 29.333 29.700 -0.031 0.000 0.799 175 E HN 0.304 nan 8.360 nan 0.000 0.518 176 L N 0.444 121.626 121.223 -0.068 0.000 2.616 176 L HA 0.390 4.710 4.340 -0.033 0.000 0.229 176 L C 0.801 177.588 176.870 -0.137 0.000 1.110 176 L CA 0.239 55.024 54.840 -0.091 0.000 0.884 176 L CB 0.857 42.859 42.059 -0.096 0.000 1.115 176 L HN 0.458 nan 8.230 nan 0.000 0.481 177 V N -4.384 115.436 119.914 -0.155 0.000 3.126 177 V HA 0.795 4.895 4.120 -0.033 0.000 0.314 177 V C 0.279 176.330 176.094 -0.072 0.000 1.138 177 V CA -0.780 61.388 62.300 -0.219 0.000 1.034 177 V CB 1.429 32.924 31.823 -0.546 0.000 1.075 177 V HN 0.146 nan 8.190 nan 0.000 0.442 178 S N -0.264 115.420 115.700 -0.028 0.000 2.600 178 S HA 0.377 4.828 4.470 -0.033 0.000 0.265 178 S C 1.088 175.745 174.600 0.095 0.000 1.325 178 S CA 0.476 58.700 58.200 0.040 0.000 1.002 178 S CB 0.580 63.812 63.200 0.053 0.000 0.921 178 S HN 1.604 nan 8.310 nan 0.000 0.554 179 D N 0.537 120.985 120.400 0.081 0.000 2.263 179 D HA -0.096 4.524 4.640 -0.033 0.000 0.208 179 D C 1.154 177.512 176.300 0.097 0.000 0.971 179 D CA 1.352 55.411 54.000 0.099 0.000 0.867 179 D CB -0.920 39.923 40.800 0.072 0.000 0.929 179 D HN 0.847 nan 8.370 nan 0.000 0.492 180 D N -1.871 118.579 120.400 0.085 0.000 2.339 180 D HA 0.104 4.724 4.640 -0.033 0.000 0.217 180 D C 0.305 176.633 176.300 0.047 0.000 1.050 180 D CA -0.703 53.320 54.000 0.038 0.000 0.856 180 D CB -0.891 39.929 40.800 0.034 0.000 0.922 180 D HN 0.444 nan 8.370 nan 0.000 0.518 181 F N 2.532 122.463 119.950 -0.032 0.000 2.543 181 F HA 0.161 4.669 4.527 -0.033 0.000 0.375 181 F C 0.514 176.293 175.800 -0.034 0.000 1.075 181 F CA -0.800 57.186 58.000 -0.024 0.000 1.225 181 F CB 0.725 39.733 39.000 0.013 0.000 1.099 181 F HN -0.116 nan 8.300 nan 0.000 0.561 182 V N 5.672 125.358 119.914 -0.380 0.000 2.509 182 V HA 0.497 4.598 4.120 -0.033 0.000 0.284 182 V C -0.783 175.349 176.094 0.063 0.000 1.047 182 V CA -0.887 61.300 62.300 -0.189 0.000 0.952 182 V CB 1.356 33.069 31.823 -0.183 0.000 0.988 182 V HN 0.520 nan 8.190 nan 0.000 0.469 183 L N 6.102 127.640 121.223 0.525 0.000 2.316 183 L HA 0.625 4.945 4.340 -0.033 0.000 0.280 183 L C -0.443 176.728 176.870 0.502 0.000 1.006 183 L CA -0.543 54.580 54.840 0.472 0.000 0.836 183 L CB 0.995 43.274 42.059 0.367 0.000 1.221 183 L HN 0.565 nan 8.230 nan 0.000 0.418 184 L N 1.798 123.183 121.223 0.270 0.000 2.341 184 L HA 0.502 4.823 4.340 -0.033 0.000 0.278 184 L C 0.484 177.051 176.870 -0.504 0.000 1.005 184 L CA -0.225 54.614 54.840 -0.003 0.000 0.818 184 L CB 1.914 43.944 42.059 -0.048 0.000 1.259 184 L HN 0.575 nan 8.230 nan 0.000 0.418 185 S N 1.318 116.455 115.700 -0.938 0.000 2.564 185 S HA 0.491 4.941 4.470 -0.033 0.000 0.278 185 S C 0.828 175.128 174.600 -0.500 0.000 1.333 185 S CA 0.113 57.608 58.200 -1.175 0.000 1.048 185 S CB 0.769 63.406 63.200 -0.938 0.000 0.900 185 S HN 0.828 nan 8.310 nan 0.000 0.505 186 G N 2.438 111.019 108.800 -0.365 0.000 3.899 186 G HA2 0.286 4.226 3.960 -0.033 0.000 0.293 186 G HA3 0.286 4.226 3.960 -0.033 0.000 0.293 186 G C -0.628 174.191 174.900 -0.135 0.000 1.054 186 G CA -0.369 44.616 45.100 -0.191 0.000 0.846 186 G HN 0.700 nan 8.290 nan 0.000 0.525 187 D N -0.425 119.862 120.400 -0.189 0.000 2.336 187 D HA 0.201 4.822 4.640 -0.033 0.000 0.248 187 D C 0.672 176.861 176.300 -0.185 0.000 1.326 187 D CA -0.507 53.391 54.000 -0.169 0.000 0.973 187 D CB 1.029 41.744 40.800 -0.142 0.000 1.255 187 D HN -0.123 nan 8.370 nan 0.000 0.558 188 D N 2.338 122.640 120.400 -0.165 0.000 2.133 188 D HA -0.208 4.413 4.640 -0.033 0.000 0.195 188 D C 1.826 177.797 176.300 -0.549 0.000 0.997 188 D CA 1.345 55.163 54.000 -0.304 0.000 0.840 188 D CB 0.179 40.913 40.800 -0.110 0.000 0.947 188 D HN 0.554 nan 8.370 nan 0.000 0.452 189 A N 0.748 123.397 122.820 -0.285 0.000 2.024 189 A HA -0.145 4.156 4.320 -0.033 0.000 0.220 189 A C 2.162 179.688 177.584 -0.096 0.000 1.164 189 A CA 2.082 54.034 52.037 -0.142 0.000 0.643 189 A CB -0.197 18.793 19.000 -0.016 0.000 0.806 189 A HN 0.319 nan 8.150 nan 0.000 0.451 190 S N -1.881 113.761 115.700 -0.097 0.000 2.578 190 S HA 0.547 4.998 4.470 -0.033 0.000 0.231 190 S C 1.570 176.177 174.600 0.012 0.000 0.994 190 S CA 0.630 58.817 58.200 -0.021 0.000 0.956 190 S CB 0.174 63.380 63.200 0.011 0.000 0.870 190 S HN 0.696 nan 8.310 nan 0.000 0.494 191 A N 2.061 124.841 122.820 -0.068 0.000 1.902 191 A HA 0.092 4.392 4.320 -0.033 0.000 0.217 191 A C 2.067 179.707 177.584 0.092 0.000 1.181 191 A CA 1.460 53.477 52.037 -0.033 0.000 0.623 191 A CB -0.748 18.176 19.000 -0.126 0.000 0.818 191 A HN 0.534 nan 8.150 nan 0.000 0.443 192 L N 0.207 121.474 121.223 0.074 0.000 2.027 192 L HA -0.146 4.174 4.340 -0.033 0.000 0.206 192 L C 1.668 178.607 176.870 0.115 0.000 1.074 192 L CA 2.493 57.413 54.840 0.133 0.000 0.745 192 L CB -0.827 41.318 42.059 0.142 0.000 0.898 192 L HN 0.329 nan 8.230 nan 0.000 0.433 193 D N -0.714 119.728 120.400 0.069 0.000 2.133 193 D HA -0.292 4.329 4.640 -0.033 0.000 0.192 193 D C 2.066 178.382 176.300 0.026 0.000 1.001 193 D CA 1.789 55.798 54.000 0.015 0.000 0.844 193 D CB -0.459 40.353 40.800 0.021 0.000 0.944 193 D HN 0.411 nan 8.370 nan 0.000 0.447 194 F N 0.736 120.658 119.950 -0.048 0.000 2.126 194 F HA -0.201 4.305 4.527 -0.034 0.000 0.299 194 F C 2.436 178.207 175.800 -0.047 0.000 1.096 194 F CA 1.422 59.395 58.000 -0.044 0.000 1.255 194 F CB -0.166 38.817 39.000 -0.029 0.000 0.997 194 F HN -0.107 nan 8.300 nan 0.000 0.479 195 M N -0.536 119.207 119.600 0.238 0.000 2.132 195 M HA -0.229 4.231 4.480 -0.033 0.000 0.263 195 M C 2.331 178.666 176.300 0.058 0.000 1.065 195 M CA 1.796 57.201 55.300 0.174 0.000 1.122 195 M CB -0.648 32.106 32.600 0.255 0.000 1.365 195 M HN 0.245 nan 8.290 nan 0.000 0.411 196 Q N 0.982 120.722 119.800 -0.100 0.000 2.181 196 Q HA -0.148 4.173 4.340 -0.033 0.000 0.205 196 Q C 1.663 177.426 176.000 -0.395 0.000 0.980 196 Q CA 1.248 56.686 55.803 -0.608 0.000 0.862 196 Q CB -0.092 28.159 28.738 -0.811 0.000 0.905 196 Q HN 0.520 nan 8.270 nan 0.000 0.429 197 L N -1.253 119.810 121.223 -0.266 0.000 2.610 197 L HA 0.118 4.438 4.340 -0.033 0.000 0.232 197 L C 1.143 177.869 176.870 -0.239 0.000 1.149 197 L CA 0.615 55.307 54.840 -0.248 0.000 0.872 197 L CB 0.238 42.137 42.059 -0.267 0.000 0.992 197 L HN 0.552 nan 8.230 nan 0.000 0.447 198 G N -1.058 107.610 108.800 -0.220 0.000 2.227 198 G HA2 -0.165 3.775 3.960 -0.033 0.000 0.168 198 G HA3 -0.165 3.775 3.960 -0.033 0.000 0.168 198 G C 0.511 175.178 174.900 -0.389 0.000 1.006 198 G CA -0.445 44.517 45.100 -0.230 0.000 0.684 198 G HN 0.434 nan 8.290 nan 0.000 0.489 199 G N -0.877 107.720 108.800 -0.339 0.000 2.569 199 G HA2 0.474 4.414 3.960 -0.033 0.000 0.249 199 G HA3 0.474 4.414 3.960 -0.033 0.000 0.249 199 G C 0.303 175.129 174.900 -0.123 0.000 1.216 199 G CA 0.098 45.093 45.100 -0.175 0.000 0.845 199 G HN 0.446 nan 8.290 nan 0.000 0.568 200 H N -0.346 118.856 119.070 0.221 0.000 2.622 200 H HA 0.408 4.944 4.556 -0.033 0.000 0.269 200 H C 1.282 176.683 175.328 0.122 0.000 0.977 200 H CA 0.651 56.785 56.048 0.142 0.000 1.179 200 H CB 0.938 30.767 29.762 0.111 0.000 1.458 200 H HN 0.869 nan 8.280 nan 0.000 0.531 201 G N -0.521 108.413 108.800 0.223 0.000 2.333 201 G HA2 0.297 4.238 3.960 -0.033 0.000 0.288 201 G HA3 0.297 4.238 3.960 -0.033 0.000 0.288 201 G C -1.967 172.960 174.900 0.044 0.000 1.286 201 G CA -0.106 45.069 45.100 0.126 0.000 0.865 201 G HN 0.130 nan 8.290 nan 0.000 0.506 202 V N -0.009 119.897 119.914 -0.014 0.000 2.851 202 V HA 0.673 4.773 4.120 -0.033 0.000 0.307 202 V C -1.050 174.993 176.094 -0.084 0.000 1.129 202 V CA -0.869 61.374 62.300 -0.096 0.000 0.932 202 V CB 1.698 33.472 31.823 -0.081 0.000 1.024 202 V HN 0.765 nan 8.190 nan 0.000 0.426 203 I N 5.668 126.160 120.570 -0.131 0.000 2.291 203 I HA 0.404 4.555 4.170 -0.033 0.000 0.290 203 I C 0.285 176.345 176.117 -0.094 0.000 1.050 203 I CA 0.211 61.438 61.300 -0.122 0.000 1.245 203 I CB 1.402 39.290 38.000 -0.185 0.000 1.405 203 I HN 0.626 nan 8.210 nan 0.000 0.478 204 S N 4.555 120.228 115.700 -0.044 0.000 2.501 204 S HA 0.429 4.879 4.470 -0.033 0.000 0.301 204 S C 0.745 175.375 174.600 0.050 0.000 1.096 204 S CA -0.679 57.528 58.200 0.012 0.000 1.063 204 S CB 1.890 65.113 63.200 0.038 0.000 1.042 204 S HN 0.356 nan 8.310 nan 0.000 0.494 205 V N 4.315 124.294 119.914 0.109 0.000 2.500 205 V HA -0.035 4.066 4.120 -0.033 0.000 0.243 205 V C 2.505 178.666 176.094 0.112 0.000 1.039 205 V CA 1.906 64.270 62.300 0.105 0.000 1.053 205 V CB -1.058 30.848 31.823 0.139 0.000 0.695 205 V HN 0.951 nan 8.190 nan 0.000 0.463 206 T N 1.090 115.749 114.554 0.175 0.000 2.737 206 T HA -0.226 4.105 4.350 -0.033 0.000 0.269 206 T C 2.007 176.807 174.700 0.167 0.000 1.040 206 T CA 1.693 63.907 62.100 0.191 0.000 1.142 206 T CB -0.443 68.628 68.868 0.338 0.000 0.861 206 T HN 0.550 nan 8.240 nan 0.000 0.456 207 A N 2.066 124.985 122.820 0.166 0.000 2.076 207 A HA -0.161 4.140 4.320 -0.033 0.000 0.220 207 A C 2.204 179.976 177.584 0.312 0.000 1.160 207 A CA 1.203 53.355 52.037 0.192 0.000 0.653 207 A CB -0.593 18.488 19.000 0.135 0.000 0.801 207 A HN 0.468 nan 8.150 nan 0.000 0.455 208 N N -0.105 118.745 118.700 0.251 0.000 2.205 208 N HA -0.155 4.565 4.740 -0.033 0.000 0.186 208 N C 1.544 177.192 175.510 0.230 0.000 1.015 208 N CA 2.225 55.446 53.050 0.285 0.000 0.862 208 N CB -0.039 38.528 38.487 0.133 0.000 0.986 208 N HN 0.634 nan 8.380 nan 0.000 0.429 209 V N -4.350 115.663 119.914 0.164 0.000 3.548 209 V HA 0.586 4.686 4.120 -0.033 0.000 0.279 209 V C 0.672 176.858 176.094 0.153 0.000 1.446 209 V CA 0.262 62.606 62.300 0.074 0.000 1.023 209 V CB 0.580 32.403 31.823 -0.000 0.000 0.820 209 V HN 0.076 nan 8.190 nan 0.000 0.438 210 A N 0.136 123.071 122.820 0.191 0.000 2.959 210 A HA 0.879 5.179 4.320 -0.033 0.000 0.280 210 A C 1.424 179.089 177.584 0.135 0.000 0.953 210 A CA 0.477 52.604 52.037 0.149 0.000 1.047 210 A CB 0.310 19.365 19.000 0.091 0.000 1.147 210 A HN 0.763 nan 8.150 nan 0.000 0.489 211 A N 0.069 122.973 122.820 0.141 0.000 1.902 211 A HA -0.109 4.192 4.320 -0.033 0.000 0.217 211 A C 2.256 179.803 177.584 -0.062 0.000 1.181 211 A CA 1.970 54.001 52.037 -0.009 0.000 0.623 211 A CB -0.405 18.372 19.000 -0.372 0.000 0.818 211 A HN 0.580 nan 8.150 nan 0.000 0.443 212 R N -0.152 120.294 120.500 -0.089 0.000 2.066 212 R HA -0.106 4.215 4.340 -0.033 0.000 0.232 212 R C 1.880 178.175 176.300 -0.009 0.000 1.131 212 R CA 1.824 57.885 56.100 -0.064 0.000 0.955 212 R CB -1.372 28.892 30.300 -0.060 0.000 0.851 212 R HN 0.747 nan 8.270 nan 0.000 0.432 213 D N -0.103 120.308 120.400 0.019 0.000 2.104 213 D HA -0.136 4.484 4.640 -0.033 0.000 0.194 213 D C 2.047 178.379 176.300 0.054 0.000 0.994 213 D CA 1.667 55.690 54.000 0.037 0.000 0.830 213 D CB -0.178 40.650 40.800 0.046 0.000 0.959 213 D HN 0.260 nan 8.370 nan 0.000 0.452 214 M N 0.728 120.369 119.600 0.068 0.000 2.086 214 M HA -0.097 4.363 4.480 -0.033 0.000 0.261 214 M C 2.408 178.742 176.300 0.057 0.000 1.067 214 M CA 0.813 56.165 55.300 0.086 0.000 1.116 214 M CB -1.105 31.557 32.600 0.104 0.000 1.348 214 M HN -0.057 nan 8.290 nan 0.000 0.407 215 A N -0.370 122.468 122.820 0.031 0.000 1.883 215 A HA -0.244 4.057 4.320 -0.033 0.000 0.217 215 A C 2.100 179.694 177.584 0.017 0.000 1.186 215 A CA 2.114 54.159 52.037 0.014 0.000 0.624 215 A CB -0.783 18.211 19.000 -0.011 0.000 0.822 215 A HN 0.507 nan 8.150 nan 0.000 0.444 216 Q N -0.474 119.335 119.800 0.015 0.000 2.050 216 Q HA -0.158 4.163 4.340 -0.033 0.000 0.202 216 Q C 2.061 178.079 176.000 0.030 0.000 0.980 216 Q CA 2.265 58.077 55.803 0.015 0.000 0.840 216 Q CB -0.444 28.300 28.738 0.010 0.000 0.898 216 Q HN 0.656 nan 8.270 nan 0.000 0.424 217 M N -0.916 118.713 119.600 0.048 0.000 2.108 217 M HA -0.226 4.234 4.480 -0.033 0.000 0.261 217 M C 1.897 178.235 176.300 0.063 0.000 1.066 217 M CA 1.934 57.275 55.300 0.068 0.000 1.107 217 M CB -0.252 32.408 32.600 0.100 0.000 1.356 217 M HN 0.437 nan 8.290 nan 0.000 0.406 218 C N 0.179 119.515 119.300 0.059 0.000 2.440 218 C HA -0.107 4.334 4.460 -0.033 0.000 0.278 218 C C 2.669 177.677 174.990 0.031 0.000 1.295 218 C CA 0.994 60.046 59.018 0.057 0.000 1.738 218 C CB -1.008 26.764 27.740 0.054 0.000 1.987 218 C HN 0.590 nan 8.230 nan 0.000 0.492 219 K N 0.824 121.236 120.400 0.020 0.000 2.002 219 K HA -0.131 4.169 4.320 -0.033 0.000 0.209 219 K C 1.923 178.519 176.600 -0.007 0.000 1.048 219 K CA 1.396 57.687 56.287 0.007 0.000 0.930 219 K CB -0.303 32.202 32.500 0.009 0.000 0.714 219 K HN 0.426 nan 8.250 nan 0.000 0.438 220 L N 0.614 121.839 121.223 0.003 0.000 2.043 220 L HA -0.237 4.083 4.340 -0.033 0.000 0.212 220 L C 2.643 179.406 176.870 -0.179 0.000 1.075 220 L CA 1.458 56.296 54.840 -0.004 0.000 0.752 220 L CB -0.586 41.488 42.059 0.025 0.000 0.891 220 L HN 0.318 nan 8.230 nan 0.000 0.432 221 A N -0.090 122.636 122.820 -0.158 0.000 1.877 221 A HA -0.184 4.116 4.320 -0.033 0.000 0.216 221 A C 2.520 179.928 177.584 -0.294 0.000 1.186 221 A CA 1.809 53.681 52.037 -0.275 0.000 0.620 221 A CB -0.791 18.274 19.000 0.108 0.000 0.822 221 A HN 0.411 nan 8.150 nan 0.000 0.443 222 A N -0.316 122.438 122.820 -0.110 0.000 1.972 222 A HA -0.132 4.169 4.320 -0.033 0.000 0.219 222 A C 1.775 179.275 177.584 -0.140 0.000 1.169 222 A CA 1.548 53.549 52.037 -0.061 0.000 0.635 222 A CB -0.429 18.570 19.000 -0.002 0.000 0.810 222 A HN 0.650 nan 8.150 nan 0.000 0.446 223 E N -1.523 118.546 120.200 -0.218 0.000 2.489 223 E HA 0.262 4.593 4.350 -0.033 0.000 0.193 223 E C 1.069 177.307 176.600 -0.604 0.000 1.057 223 E CA 0.248 56.466 56.400 -0.303 0.000 0.866 223 E CB -0.072 29.528 29.700 -0.166 0.000 0.916 223 E HN 0.720 nan 8.360 nan 0.000 0.500 224 G N 1.915 110.286 108.800 -0.715 0.000 2.136 224 G HA2 -0.243 3.697 3.960 -0.033 0.000 0.242 224 G HA3 -0.243 3.697 3.960 -0.033 0.000 0.242 224 G C -0.046 174.324 174.900 -0.884 0.000 0.989 224 G CA -0.140 44.434 45.100 -0.876 0.000 0.682 224 G HN 0.382 nan 8.290 nan 0.000 0.522 225 H N 0.109 118.854 119.070 -0.541 0.000 2.680 225 H HA 0.397 4.949 4.556 -0.007 0.000 0.224 225 H C 1.244 176.426 175.328 -0.243 0.000 1.866 225 H CA -0.741 55.141 56.048 -0.277 0.000 1.302 225 H CB -0.470 29.199 29.762 -0.155 0.000 1.709 225 H HN 0.310 nan 8.280 nan 0.000 0.537 226 F N 1.099 121.101 119.950 0.086 0.000 2.146 226 F HA -0.119 4.393 4.527 -0.025 0.000 0.298 226 F C 2.556 178.398 175.800 0.069 0.000 1.096 226 F CA 1.032 59.069 58.000 0.063 0.000 1.275 226 F CB -0.413 38.607 39.000 0.033 0.000 1.008 226 F HN 0.458 nan 8.300 nan 0.000 0.480 227 A N -0.293 122.663 122.820 0.227 0.000 1.902 227 A HA -0.242 4.059 4.320 -0.033 0.000 0.217 227 A C 2.163 179.813 177.584 0.110 0.000 1.181 227 A CA 1.903 54.028 52.037 0.147 0.000 0.623 227 A CB -0.911 18.158 19.000 0.114 0.000 0.818 227 A HN 0.423 nan 8.150 nan 0.000 0.443 228 E N -0.256 120.001 120.200 0.094 0.000 2.051 228 E HA -0.126 4.204 4.350 -0.033 0.000 0.192 228 E C 2.149 178.790 176.600 0.069 0.000 0.991 228 E CA 1.148 57.583 56.400 0.058 0.000 0.799 228 E CB -0.278 29.436 29.700 0.023 0.000 0.748 228 E HN 0.545 nan 8.360 nan 0.000 0.449 229 A N 1.038 123.912 122.820 0.090 0.000 1.933 229 A HA -0.185 4.115 4.320 -0.033 0.000 0.218 229 A C 2.108 179.768 177.584 0.126 0.000 1.175 229 A CA 1.393 53.492 52.037 0.104 0.000 0.628 229 A CB -0.458 18.613 19.000 0.119 0.000 0.814 229 A HN 0.169 nan 8.150 nan 0.000 0.444 230 R N -0.622 119.961 120.500 0.139 0.000 2.120 230 R HA -0.078 4.242 4.340 -0.033 0.000 0.234 230 R C 1.988 178.350 176.300 0.103 0.000 1.123 230 R CA 1.347 57.523 56.100 0.127 0.000 0.975 230 R CB -0.531 29.842 30.300 0.121 0.000 0.866 230 R HN 0.436 nan 8.270 nan 0.000 0.446 231 V N 1.436 121.401 119.914 0.085 0.000 2.343 231 V HA -0.252 3.848 4.120 -0.033 0.000 0.247 231 V C 2.258 178.394 176.094 0.071 0.000 1.051 231 V CA 1.738 64.079 62.300 0.067 0.000 1.036 231 V CB -0.383 31.467 31.823 0.046 0.000 0.654 231 V HN 0.264 nan 8.190 nan 0.000 0.451 232 I N 0.159 120.774 120.570 0.074 0.000 2.202 232 I HA -0.250 3.900 4.170 -0.033 0.000 0.242 232 I C 2.493 178.667 176.117 0.095 0.000 1.091 232 I CA 1.821 63.165 61.300 0.073 0.000 1.368 232 I CB -0.633 37.410 38.000 0.072 0.000 1.058 232 I HN 0.410 nan 8.210 nan 0.000 0.410 233 N N 0.528 119.306 118.700 0.130 0.000 2.094 233 N HA -0.248 4.473 4.740 -0.033 0.000 0.191 233 N C 1.926 177.517 175.510 0.135 0.000 1.023 233 N CA 1.325 54.482 53.050 0.180 0.000 0.857 233 N CB 0.114 38.716 38.487 0.192 0.000 1.013 233 N HN 0.351 nan 8.380 nan 0.000 0.426 234 Q N 0.664 120.534 119.800 0.117 0.000 2.119 234 Q HA -0.108 4.212 4.340 -0.033 0.000 0.201 234 Q C 1.996 178.096 176.000 0.168 0.000 0.972 234 Q CA 0.882 56.757 55.803 0.120 0.000 0.847 234 Q CB -0.319 28.485 28.738 0.111 0.000 0.903 234 Q HN 0.409 nan 8.270 nan 0.000 0.433 235 R N -0.142 120.446 120.500 0.148 0.000 2.115 235 R HA -0.094 4.226 4.340 -0.033 0.000 0.230 235 R C 1.501 177.904 176.300 0.171 0.000 1.111 235 R CA 0.752 56.964 56.100 0.186 0.000 0.976 235 R CB 0.097 30.438 30.300 0.067 0.000 0.870 235 R HN 0.090 nan 8.270 nan 0.000 0.445 236 L N -0.105 121.116 121.223 -0.003 0.000 2.509 236 L HA 0.078 4.398 4.340 -0.033 0.000 0.222 236 L C 1.869 178.463 176.870 -0.460 0.000 1.123 236 L CA 0.853 55.549 54.840 -0.239 0.000 0.856 236 L CB -0.294 41.559 42.059 -0.344 0.000 0.985 236 L HN 0.225 nan 8.230 nan 0.000 0.456 237 M N 0.693 120.173 119.600 -0.201 0.000 2.117 237 M HA -0.058 4.403 4.480 -0.033 0.000 0.262 237 M C -0.726 175.525 176.300 -0.082 0.000 1.065 237 M CA 2.019 57.281 55.300 -0.064 0.000 1.114 237 M CB -1.257 31.375 32.600 0.052 0.000 1.361 237 M HN -0.019 nan 8.290 nan 0.000 0.408 238 P HA -0.163 nan 4.420 nan 0.000 0.216 238 P C 1.727 178.996 177.300 -0.052 0.000 1.153 238 P CA 1.437 64.444 63.100 -0.154 0.000 0.858 238 P CB -0.226 31.281 31.700 -0.322 0.000 0.789 239 L N -1.878 119.300 121.223 -0.075 0.000 2.056 239 L HA -0.200 4.120 4.340 -0.033 0.000 0.207 239 L C 2.629 179.559 176.870 0.099 0.000 1.078 239 L CA 1.386 56.219 54.840 -0.010 0.000 0.749 239 L CB -1.042 40.993 42.059 -0.040 0.000 0.901 239 L HN 0.124 nan 8.230 nan 0.000 0.433 240 H N -0.153 118.980 119.070 0.105 0.000 2.390 240 H HA -0.166 4.370 4.556 -0.034 0.000 0.298 240 H C 1.974 177.439 175.328 0.228 0.000 1.106 240 H CA 1.743 57.886 56.048 0.158 0.000 1.297 240 H CB -0.442 29.382 29.762 0.103 0.000 1.375 240 H HN 0.496 nan 8.280 nan 0.000 0.509 241 N N -0.157 118.706 118.700 0.272 0.000 2.278 241 N HA -0.062 4.658 4.740 -0.033 0.000 0.181 241 N C 1.641 177.294 175.510 0.239 0.000 1.023 241 N CA 0.293 53.477 53.050 0.223 0.000 0.862 241 N CB 0.341 38.896 38.487 0.114 0.000 1.003 241 N HN 0.013 nan 8.380 nan 0.000 0.431 242 K N 1.038 121.522 120.400 0.140 0.000 2.418 242 K HA 0.114 4.414 4.320 -0.033 0.000 0.195 242 K C 1.412 178.039 176.600 0.045 0.000 1.035 242 K CA 0.258 56.595 56.287 0.083 0.000 1.003 242 K CB -0.129 32.392 32.500 0.035 0.000 0.793 242 K HN 0.282 nan 8.250 nan 0.000 0.494 243 L N -0.045 121.192 121.223 0.024 0.000 2.633 243 L HA -0.040 4.280 4.340 -0.033 0.000 0.235 243 L C 0.601 177.139 176.870 -0.554 0.000 1.163 243 L CA 0.720 55.434 54.840 -0.211 0.000 0.859 243 L CB -0.271 41.642 42.059 -0.242 0.000 0.973 243 L HN 0.008 nan 8.230 nan 0.000 0.451 244 F N -2.945 117.029 119.950 0.040 0.000 2.735 244 F HA 0.127 4.634 4.527 -0.034 0.000 0.304 244 F C 1.489 177.298 175.800 0.015 0.000 1.119 244 F CA -0.095 57.922 58.000 0.028 0.000 1.280 244 F CB 0.086 39.104 39.000 0.030 0.000 0.994 244 F HN -0.273 nan 8.300 nan 0.000 0.520 245 V N -0.064 119.903 119.914 0.088 0.000 2.490 245 V HA -0.116 3.985 4.120 -0.033 0.000 0.250 245 V C 0.866 176.977 176.094 0.028 0.000 1.061 245 V CA 1.885 64.215 62.300 0.050 0.000 1.064 245 V CB -0.041 31.786 31.823 0.007 0.000 0.670 245 V HN 0.275 nan 8.190 nan 0.000 0.461 246 E N -0.588 119.617 120.200 0.008 0.000 2.320 246 E HA 0.406 4.736 4.350 -0.033 0.000 0.264 246 E C -2.719 173.892 176.600 0.018 0.000 0.923 246 E CA -2.495 53.907 56.400 0.004 0.000 0.796 246 E CB 1.584 31.267 29.700 -0.029 0.000 1.262 246 E HN 0.084 nan 8.360 nan 0.000 0.428 247 P HA -0.088 nan 4.420 nan 0.000 0.263 247 P C -0.672 176.633 177.300 0.009 0.000 1.195 247 P CA 0.247 63.378 63.100 0.051 0.000 0.762 247 P CB 0.251 31.973 31.700 0.036 0.000 0.799 248 N N 5.000 123.711 118.700 0.018 0.000 2.412 248 N HA -0.019 4.702 4.740 -0.033 0.000 0.254 248 N C -1.617 173.887 175.510 -0.011 0.000 1.232 248 N CA -0.852 52.155 53.050 -0.072 0.000 0.880 248 N CB 0.491 38.960 38.487 -0.031 0.000 1.076 248 N HN 0.264 nan 8.380 nan 0.000 0.458 249 P HA 0.201 nan 4.420 nan 0.000 0.257 249 P C 0.990 178.265 177.300 -0.041 0.000 1.737 249 P CA -0.066 62.999 63.100 -0.059 0.000 1.130 249 P CB 0.076 31.756 31.700 -0.033 0.000 1.572 250 I N 1.151 121.701 120.570 -0.033 0.000 2.127 250 I HA -0.153 3.997 4.170 -0.033 0.000 0.241 250 I C -0.567 175.561 176.117 0.019 0.000 1.075 250 I CA 1.684 62.981 61.300 -0.005 0.000 1.334 250 I CB -1.917 36.075 38.000 -0.012 0.000 1.040 250 I HN 0.065 nan 8.210 nan 0.000 0.405 251 P HA -0.138 nan 4.420 nan 0.000 0.216 251 P C 1.993 179.336 177.300 0.071 0.000 1.153 251 P CA 1.069 64.181 63.100 0.020 0.000 0.848 251 P CB 0.044 31.703 31.700 -0.068 0.000 0.787 252 V N -0.081 119.817 119.914 -0.026 0.000 2.515 252 V HA -0.214 3.887 4.120 -0.033 0.000 0.250 252 V C 2.075 178.173 176.094 0.006 0.000 1.058 252 V CA 1.872 64.161 62.300 -0.019 0.000 1.064 252 V CB -0.795 30.987 31.823 -0.069 0.000 0.675 252 V HN 0.038 nan 8.190 nan 0.000 0.461 253 K N -1.369 119.044 120.400 0.021 0.000 2.057 253 K HA -0.223 4.077 4.320 -0.033 0.000 0.206 253 K C 1.843 178.459 176.600 0.027 0.000 1.050 253 K CA 1.951 58.246 56.287 0.014 0.000 0.935 253 K CB -0.342 32.170 32.500 0.021 0.000 0.715 253 K HN 0.692 nan 8.250 nan 0.000 0.439 254 W N 1.549 122.817 121.300 -0.055 0.000 2.358 254 W HA -0.210 4.431 4.660 -0.033 0.000 0.303 254 W C 2.113 178.601 176.519 -0.052 0.000 1.208 254 W CA 2.089 59.405 57.345 -0.048 0.000 1.274 254 W CB -0.316 29.118 29.460 -0.044 0.000 1.138 254 W HN 0.069 nan 8.180 nan 0.000 0.515 255 A N -0.291 122.522 122.820 -0.011 0.000 1.908 255 A HA -0.264 4.037 4.320 -0.033 0.000 0.218 255 A C 2.011 179.411 177.584 -0.307 0.000 1.181 255 A CA 2.017 53.938 52.037 -0.194 0.000 0.627 255 A CB -1.554 17.453 19.000 0.012 0.000 0.818 255 A HN 0.425 nan 8.150 nan 0.000 0.445 256 C N -0.738 118.434 119.300 -0.212 0.000 2.413 256 C HA -0.115 4.326 4.460 -0.033 0.000 0.276 256 C C 2.734 177.553 174.990 -0.285 0.000 1.236 256 C CA 1.459 60.343 59.018 -0.224 0.000 1.735 256 C CB -1.003 26.648 27.740 -0.150 0.000 2.031 256 C HN 0.738 nan 8.230 nan 0.000 0.474 257 K N 0.891 121.094 120.400 -0.327 0.000 2.026 257 K HA -0.226 4.075 4.320 -0.033 0.000 0.208 257 K C 2.007 178.345 176.600 -0.436 0.000 1.048 257 K CA 2.025 58.106 56.287 -0.344 0.000 0.929 257 K CB -0.278 32.022 32.500 -0.334 0.000 0.713 257 K HN 0.385 nan 8.250 nan 0.000 0.439 258 E N 0.495 120.269 120.200 -0.709 0.000 2.118 258 E HA -0.166 4.164 4.350 -0.033 0.000 0.195 258 E C 1.534 177.906 176.600 -0.380 0.000 0.992 258 E CA 1.056 57.053 56.400 -0.671 0.000 0.804 258 E CB -0.065 28.976 29.700 -1.099 0.000 0.741 258 E HN 0.212 nan 8.360 nan 0.000 0.458 259 L N -0.513 120.505 121.223 -0.343 0.000 2.610 259 L HA 0.243 4.563 4.340 -0.033 0.000 0.232 259 L C 1.645 178.380 176.870 -0.224 0.000 1.149 259 L CA 1.292 55.982 54.840 -0.249 0.000 0.872 259 L CB -0.553 41.355 42.059 -0.251 0.000 0.992 259 L HN 0.397 nan 8.230 nan 0.000 0.447 260 G N -1.056 107.609 108.800 -0.225 0.000 2.148 260 G HA2 -0.318 3.622 3.960 -0.033 0.000 0.254 260 G HA3 -0.318 3.622 3.960 -0.033 0.000 0.254 260 G C 1.173 175.962 174.900 -0.185 0.000 0.981 260 G CA 0.630 45.623 45.100 -0.178 0.000 0.670 260 G HN 0.395 nan 8.290 nan 0.000 0.528 261 L N -0.483 120.600 121.223 -0.234 0.000 2.179 261 L HA 0.267 4.588 4.340 -0.033 0.000 0.208 261 L C 1.580 178.346 176.870 -0.173 0.000 1.096 261 L CA 1.456 56.143 54.840 -0.254 0.000 0.779 261 L CB -0.026 41.809 42.059 -0.374 0.000 0.922 261 L HN 0.518 nan 8.230 nan 0.000 0.443 262 V N -5.711 114.110 119.914 -0.154 0.000 3.040 262 V HA 0.684 4.784 4.120 -0.033 0.000 0.312 262 V C 0.632 176.664 176.094 -0.102 0.000 1.115 262 V CA -0.382 61.853 62.300 -0.108 0.000 0.998 262 V CB 1.528 33.297 31.823 -0.091 0.000 1.042 262 V HN -0.068 nan 8.190 nan 0.000 0.433 263 A N 1.967 124.743 122.820 -0.072 0.000 1.929 263 A HA 0.341 4.641 4.320 -0.033 0.000 0.216 263 A C 1.312 178.863 177.584 -0.056 0.000 1.176 263 A CA 1.675 53.676 52.037 -0.061 0.000 0.628 263 A CB -0.454 18.521 19.000 -0.042 0.000 0.816 263 A HN 1.793 nan 8.150 nan 0.000 0.444 264 T N -2.455 112.070 114.554 -0.047 0.000 2.900 264 T HA 0.442 4.772 4.350 -0.033 0.000 0.303 264 T C -0.747 173.937 174.700 -0.028 0.000 1.142 264 T CA 0.033 62.114 62.100 -0.032 0.000 1.007 264 T CB 1.887 70.748 68.868 -0.013 0.000 1.156 264 T HN 0.164 nan 8.240 nan 0.000 0.490 265 D N 0.837 121.235 120.400 -0.004 0.000 2.395 265 D HA 0.134 4.754 4.640 -0.033 0.000 0.226 265 D C 0.300 176.621 176.300 0.035 0.000 1.146 265 D CA -0.269 53.745 54.000 0.024 0.000 0.830 265 D CB -0.567 40.287 40.800 0.090 0.000 0.958 265 D HN 0.531 nan 8.370 nan 0.000 0.501 266 T N 0.930 115.495 114.554 0.019 0.000 2.946 266 T HA 0.279 4.609 4.350 -0.033 0.000 0.311 266 T C 0.333 175.039 174.700 0.010 0.000 1.063 266 T CA 0.181 62.290 62.100 0.015 0.000 1.139 266 T CB 0.633 69.505 68.868 0.008 0.000 0.994 266 T HN 0.083 nan 8.240 nan 0.000 0.547 267 L N 1.934 123.162 121.223 0.009 0.000 2.230 267 L HA 0.634 4.955 4.340 -0.033 0.000 0.255 267 L C 0.335 177.205 176.870 -0.000 0.000 1.039 267 L CA -1.166 53.675 54.840 0.002 0.000 0.846 267 L CB 1.392 43.452 42.059 0.003 0.000 1.419 267 L HN 0.403 nan 8.230 nan 0.000 0.435 268 R N 0.315 120.813 120.500 -0.005 0.000 2.532 268 R HA 0.596 4.917 4.340 -0.033 0.000 0.295 268 R C -1.071 175.225 176.300 -0.007 0.000 0.968 268 R CA -0.891 55.206 56.100 -0.005 0.000 0.916 268 R CB 1.211 31.507 30.300 -0.007 0.000 1.124 268 R HN 0.409 nan 8.270 nan 0.000 0.463 269 L N 4.300 125.520 121.223 -0.005 0.000 2.543 269 L HA 0.017 4.337 4.340 -0.033 0.000 0.285 269 L C -0.954 175.909 176.870 -0.011 0.000 1.236 269 L CA -0.760 54.076 54.840 -0.007 0.000 0.871 269 L CB 0.365 42.421 42.059 -0.005 0.000 1.121 269 L HN 0.495 nan 8.230 nan 0.000 0.501 270 P HA 0.052 nan 4.420 nan 0.000 0.257 270 P C -0.057 177.238 177.300 -0.009 0.000 1.281 270 P CA 0.127 63.220 63.100 -0.011 0.000 0.826 270 P CB 0.397 32.089 31.700 -0.014 0.000 1.237 271 M N 1.062 120.657 119.600 -0.009 0.000 2.238 271 M HA 0.208 4.668 4.480 -0.033 0.000 0.347 271 M C 0.859 177.157 176.300 -0.004 0.000 1.173 271 M CA 0.534 55.830 55.300 -0.006 0.000 1.147 271 M CB 0.466 33.062 32.600 -0.006 0.000 1.547 271 M HN -0.024 nan 8.290 nan 0.000 0.455 272 T N 0.697 115.249 114.554 -0.004 0.000 2.901 272 T HA 0.748 5.079 4.350 -0.033 0.000 0.293 272 T C -2.792 171.906 174.700 -0.004 0.000 1.084 272 T CA -2.010 60.087 62.100 -0.004 0.000 1.008 272 T CB 1.448 70.312 68.868 -0.007 0.000 1.170 272 T HN 0.296 nan 8.240 nan 0.000 0.509 273 P HA 0.189 nan 4.420 nan 0.000 0.267 273 P C 0.118 177.402 177.300 -0.027 0.000 1.200 273 P CA -0.478 62.623 63.100 0.001 0.000 0.772 273 P CB 0.235 31.937 31.700 0.004 0.000 0.855 274 I N 1.988 122.533 120.570 -0.041 0.000 2.880 274 I HA -0.047 4.103 4.170 -0.033 0.000 0.296 274 I C 0.911 176.941 176.117 -0.144 0.000 1.220 274 I CA 0.375 61.606 61.300 -0.115 0.000 1.435 274 I CB 0.485 38.360 38.000 -0.208 0.000 1.339 274 I HN 0.456 nan 8.210 nan 0.000 0.583 275 T N 2.317 116.786 114.554 -0.142 0.000 2.828 275 T HA 0.114 4.445 4.350 -0.033 0.000 0.290 275 T C 0.879 175.465 174.700 -0.191 0.000 1.019 275 T CA -0.583 61.439 62.100 -0.130 0.000 1.031 275 T CB 0.934 69.745 68.868 -0.095 0.000 1.001 275 T HN 0.595 nan 8.240 nan 0.000 0.531 276 D N 0.590 120.901 120.400 -0.148 0.000 2.123 276 D HA -0.125 4.495 4.640 -0.033 0.000 0.196 276 D C 2.250 178.448 176.300 -0.169 0.000 0.992 276 D CA 1.706 55.611 54.000 -0.158 0.000 0.833 276 D CB -0.656 40.087 40.800 -0.096 0.000 0.954 276 D HN 0.635 nan 8.370 nan 0.000 0.455 277 S N 0.042 115.665 115.700 -0.128 0.000 2.368 277 S HA -0.102 4.349 4.470 -0.033 0.000 0.225 277 S C 2.165 176.676 174.600 -0.149 0.000 1.030 277 S CA 1.849 59.981 58.200 -0.113 0.000 0.999 277 S CB -0.573 62.582 63.200 -0.076 0.000 0.844 277 S HN 0.294 nan 8.310 nan 0.000 0.459 278 G N 1.474 110.168 108.800 -0.178 0.000 2.446 278 G HA2 -0.210 3.730 3.960 -0.033 0.000 0.217 278 G HA3 -0.210 3.730 3.960 -0.033 0.000 0.217 278 G C 1.636 176.321 174.900 -0.359 0.000 1.168 278 G CA 0.703 45.674 45.100 -0.215 0.000 0.771 278 G HN 0.552 nan 8.290 nan 0.000 0.551 279 R N 0.365 120.526 120.500 -0.564 0.000 2.096 279 R HA -0.049 4.272 4.340 -0.033 0.000 0.240 279 R C 2.980 178.947 176.300 -0.554 0.000 1.139 279 R CA 1.980 57.473 56.100 -1.013 0.000 0.952 279 R CB -0.536 29.206 30.300 -0.930 0.000 0.854 279 R HN 0.518 nan 8.270 nan 0.000 0.436 280 E N 0.389 120.417 120.200 -0.286 0.000 2.072 280 E HA -0.136 4.195 4.350 -0.033 0.000 0.191 280 E C 1.962 178.514 176.600 -0.080 0.000 0.985 280 E CA 1.708 58.032 56.400 -0.127 0.000 0.801 280 E CB -1.088 28.560 29.700 -0.087 0.000 0.750 280 E HN 0.409 nan 8.360 nan 0.000 0.452 281 T N 0.310 114.804 114.554 -0.101 0.000 2.708 281 T HA -0.115 4.216 4.350 -0.033 0.000 0.266 281 T C 2.178 176.865 174.700 -0.022 0.000 1.037 281 T CA 1.541 63.609 62.100 -0.054 0.000 1.146 281 T CB -0.250 68.583 68.868 -0.059 0.000 0.865 281 T HN 0.273 nan 8.240 nan 0.000 0.435 282 V N 1.321 121.209 119.914 -0.044 0.000 2.453 282 V HA -0.091 4.009 4.120 -0.033 0.000 0.247 282 V C 2.575 178.778 176.094 0.181 0.000 1.048 282 V CA 1.495 63.839 62.300 0.072 0.000 1.049 282 V CB -0.598 31.301 31.823 0.127 0.000 0.672 282 V HN 0.353 nan 8.190 nan 0.000 0.457 283 R N 0.498 121.118 120.500 0.200 0.000 2.081 283 R HA -0.165 4.155 4.340 -0.033 0.000 0.235 283 R C 2.295 178.676 176.300 0.134 0.000 1.131 283 R CA 1.690 57.939 56.100 0.249 0.000 0.960 283 R CB -0.430 30.020 30.300 0.250 0.000 0.856 283 R HN 0.469 nan 8.270 nan 0.000 0.436 284 A N 0.728 123.600 122.820 0.087 0.000 1.902 284 A HA -0.116 4.184 4.320 -0.033 0.000 0.217 284 A C 2.353 179.991 177.584 0.090 0.000 1.181 284 A CA 1.718 53.800 52.037 0.075 0.000 0.623 284 A CB -0.749 18.279 19.000 0.047 0.000 0.818 284 A HN 0.555 nan 8.150 nan 0.000 0.443 285 A N -0.294 122.569 122.820 0.071 0.000 1.898 285 A HA -0.013 4.287 4.320 -0.033 0.000 0.216 285 A C 2.159 179.798 177.584 0.092 0.000 1.181 285 A CA 1.443 53.514 52.037 0.057 0.000 0.620 285 A CB -0.595 18.422 19.000 0.029 0.000 0.819 285 A HN 0.470 nan 8.150 nan 0.000 0.442 286 L N -0.531 120.749 121.223 0.095 0.000 2.046 286 L HA -0.198 4.122 4.340 -0.033 0.000 0.208 286 L C 2.807 179.722 176.870 0.075 0.000 1.077 286 L CA 1.799 56.685 54.840 0.078 0.000 0.747 286 L CB -0.530 41.573 42.059 0.074 0.000 0.896 286 L HN 0.415 nan 8.230 nan 0.000 0.432 287 K N -1.125 119.327 120.400 0.086 0.000 2.026 287 K HA -0.235 4.065 4.320 -0.033 0.000 0.208 287 K C 2.282 178.927 176.600 0.075 0.000 1.048 287 K CA 1.486 57.813 56.287 0.068 0.000 0.929 287 K CB -0.684 31.856 32.500 0.067 0.000 0.713 287 K HN 0.520 nan 8.250 nan 0.000 0.439 288 H N -0.318 118.760 119.070 0.013 0.000 2.387 288 H HA 0.016 4.553 4.556 -0.032 0.000 0.299 288 H C 1.751 177.079 175.328 -0.000 0.000 1.099 288 H CA 1.864 57.916 56.048 0.007 0.000 1.315 288 H CB -0.254 29.512 29.762 0.006 0.000 1.380 288 H HN 0.413 nan 8.280 nan 0.000 0.513 289 A N -0.265 122.649 122.820 0.157 0.000 2.206 289 A HA 0.202 4.502 4.320 -0.033 0.000 0.211 289 A C 1.839 179.437 177.584 0.024 0.000 1.158 289 A CA 1.028 53.117 52.037 0.088 0.000 0.761 289 A CB -0.513 18.528 19.000 0.069 0.000 0.801 289 A HN 0.634 nan 8.150 nan 0.000 0.473 290 G N -1.125 107.680 108.800 0.008 0.000 2.160 290 G HA2 -0.244 3.696 3.960 -0.033 0.000 0.244 290 G HA3 -0.244 3.696 3.960 -0.033 0.000 0.244 290 G C 0.547 175.449 174.900 0.004 0.000 1.022 290 G CA 0.526 45.623 45.100 -0.006 0.000 0.741 290 G HN 0.508 nan 8.290 nan 0.000 0.508 291 L N -1.506 119.724 121.223 0.012 0.000 2.554 291 L HA 0.512 4.832 4.340 -0.033 0.000 0.225 291 L C 1.437 178.301 176.870 -0.010 0.000 1.104 291 L CA 0.325 55.168 54.840 0.004 0.000 0.866 291 L CB 0.097 42.161 42.059 0.008 0.000 1.047 291 L HN 0.280 nan 8.230 nan 0.000 0.468 292 L N 0.000 121.223 121.223 -0.000 0.000 2.949 292 L HA 0.000 4.320 4.340 -0.033 0.000 0.249 292 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 292 L CB 0.000 42.065 42.059 0.010 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502