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 3i7q_1_B 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 REATGNLTRV 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 0.000 175.794 176.300 -0.843 0.000 1.140 1 M CA 0.000 54.848 55.300 -0.753 0.000 0.988 1 M CB 0.000 32.395 32.600 -0.342 0.000 1.302 2 F N 1.109 121.019 119.950 -0.068 0.000 2.775 2 F HA 0.293 4.820 4.527 0.000 0.000 0.313 2 F C 0.636 176.399 175.800 -0.061 0.000 1.121 2 F CA -0.346 57.605 58.000 -0.081 0.000 1.206 2 F CB 0.938 39.872 39.000 -0.110 0.000 1.052 2 F HN 0.515 nan 8.300 nan 0.000 0.524 3 T N -2.582 112.003 114.554 0.052 0.000 2.888 3 T HA 0.852 5.202 4.350 0.000 0.000 0.288 3 T C 0.486 175.207 174.700 0.035 0.000 1.063 3 T CA -0.339 61.802 62.100 0.068 0.000 1.010 3 T CB 1.648 70.555 68.868 0.066 0.000 1.214 3 T HN 0.530 nan 8.240 nan 0.000 0.533 4 G N 0.768 109.601 108.800 0.056 0.000 2.553 4 G HA2 -0.106 3.854 3.960 0.000 0.000 0.242 4 G HA3 -0.106 3.854 3.960 0.000 0.000 0.242 4 G C 0.030 174.944 174.900 0.024 0.000 1.277 4 G CA -0.106 45.015 45.100 0.035 0.000 0.910 4 G HN 1.605 nan 8.290 nan 0.000 0.576 5 S N 0.028 115.736 115.700 0.013 0.000 2.416 5 S HA 0.610 5.080 4.470 0.000 0.000 0.287 5 S C 0.288 174.877 174.600 -0.019 0.000 1.139 5 S CA -0.524 57.681 58.200 0.009 0.000 1.058 5 S CB -0.409 62.806 63.200 0.026 0.000 0.967 5 S HN 0.630 nan 8.310 nan 0.000 0.495 6 I N 5.184 125.734 120.570 -0.034 0.000 2.362 6 I HA 0.349 4.519 4.170 0.000 0.000 0.289 6 I C -0.071 175.994 176.117 -0.087 0.000 0.994 6 I CA -0.859 60.401 61.300 -0.068 0.000 1.158 6 I CB 1.857 39.822 38.000 -0.058 0.000 1.315 6 I HN 0.313 nan 8.210 nan 0.000 0.451 7 V N 6.883 126.707 119.914 -0.149 0.000 2.461 7 V HA 0.472 4.592 4.120 0.000 0.000 0.275 7 V C 0.648 176.654 176.094 -0.147 0.000 1.047 7 V CA -0.345 61.854 62.300 -0.169 0.000 0.955 7 V CB 1.373 32.960 31.823 -0.393 0.000 0.988 7 V HN 0.836 nan 8.190 nan 0.000 0.471 8 A N 8.053 130.820 122.820 -0.087 0.000 2.805 8 A HA 0.389 4.709 4.320 0.000 0.000 0.301 8 A C 0.079 177.628 177.584 -0.058 0.000 1.557 8 A CA -0.138 51.853 52.037 -0.078 0.000 1.254 8 A CB -0.499 18.471 19.000 -0.049 0.000 1.114 8 A HN 0.902 nan 8.150 nan 0.000 0.553 9 I N 3.412 123.934 120.570 -0.080 0.000 2.575 9 I HA 0.224 4.394 4.170 0.000 0.000 0.285 9 I C 0.653 176.757 176.117 -0.022 0.000 1.085 9 I CA -0.396 60.874 61.300 -0.051 0.000 1.403 9 I CB 1.326 39.282 38.000 -0.072 0.000 1.409 9 I HN 0.544 nan 8.210 nan 0.000 0.557 10 V N 3.594 123.510 119.914 0.004 0.000 2.963 10 V HA 0.215 4.335 4.120 0.000 0.000 0.306 10 V C 0.209 176.300 176.094 -0.005 0.000 1.077 10 V CA -0.280 62.019 62.300 -0.002 0.000 1.124 10 V CB 0.849 32.674 31.823 0.003 0.000 0.987 10 V HN 0.767 nan 8.190 nan 0.000 0.487 11 T N 6.115 120.662 114.554 -0.012 0.000 2.910 11 T HA 0.400 4.750 4.350 0.000 0.000 0.323 11 T C -2.459 172.239 174.700 -0.004 0.000 1.091 11 T CA -0.726 61.368 62.100 -0.010 0.000 0.960 11 T CB 0.628 69.484 68.868 -0.020 0.000 1.024 11 T HN 0.799 nan 8.240 nan 0.000 0.509 12 P HA 0.334 nan 4.420 nan 0.000 0.271 12 P C -0.677 176.622 177.300 -0.001 0.000 1.216 12 P CA -0.335 62.763 63.100 -0.004 0.000 0.776 12 P CB 0.661 32.357 31.700 -0.007 0.000 0.881 13 M N 1.702 121.301 119.600 -0.002 0.000 2.530 13 M HA 0.282 4.762 4.480 0.000 0.000 0.307 13 M C 0.246 176.546 176.300 0.001 0.000 1.161 13 M CA -0.823 54.478 55.300 0.002 0.000 0.903 13 M CB 1.952 34.555 32.600 0.005 0.000 1.711 13 M HN 0.311 nan 8.290 nan 0.000 0.451 14 D N 0.691 121.092 120.400 0.002 0.000 2.414 14 D HA 0.060 4.700 4.640 0.000 0.000 0.259 14 D C 0.576 176.878 176.300 0.005 0.000 1.269 14 D CA -0.178 53.823 54.000 0.002 0.000 1.028 14 D CB 0.477 41.278 40.800 0.002 0.000 1.093 14 D HN 0.497 nan 8.370 nan 0.000 0.545 15 E N -0.525 119.678 120.200 0.005 0.000 2.209 15 E HA -0.163 4.187 4.350 0.000 0.000 0.196 15 E C 1.343 177.947 176.600 0.008 0.000 0.993 15 E CA 0.979 57.383 56.400 0.007 0.000 0.819 15 E CB -0.151 29.553 29.700 0.007 0.000 0.745 15 E HN 0.528 nan 8.360 nan 0.000 0.477 16 K N -0.675 119.729 120.400 0.007 0.000 2.404 16 K HA 0.106 4.426 4.320 0.000 0.000 0.194 16 K C 0.972 177.577 176.600 0.008 0.000 1.023 16 K CA 0.499 56.790 56.287 0.007 0.000 1.094 16 K CB 0.667 33.171 32.500 0.007 0.000 0.841 16 K HN 0.185 nan 8.250 nan 0.000 0.523 17 G N 1.711 110.516 108.800 0.009 0.000 2.141 17 G HA2 -0.193 3.767 3.960 0.000 0.000 0.231 17 G HA3 -0.193 3.767 3.960 0.000 0.000 0.231 17 G C -0.388 174.519 174.900 0.011 0.000 0.984 17 G CA -0.432 44.674 45.100 0.009 0.000 0.660 17 G HN 0.231 nan 8.290 nan 0.000 0.525 18 N N -0.094 118.613 118.700 0.011 0.000 2.487 18 N HA 0.436 5.176 4.740 0.000 0.000 0.292 18 N C 0.348 175.865 175.510 0.012 0.000 1.108 18 N CA -0.259 52.799 53.050 0.013 0.000 0.956 18 N CB 2.294 40.789 38.487 0.013 0.000 1.176 18 N HN 0.242 nan 8.380 nan 0.000 0.484 19 V N 1.596 121.519 119.914 0.016 0.000 2.617 19 V HA -0.077 4.043 4.120 0.000 0.000 0.304 19 V C 0.156 176.257 176.094 0.012 0.000 1.040 19 V CA -0.166 62.143 62.300 0.014 0.000 1.149 19 V CB 0.048 31.883 31.823 0.021 0.000 0.914 19 V HN 0.784 nan 8.190 nan 0.000 0.487 20 C N 8.077 127.382 119.300 0.008 0.000 2.225 20 C HA 0.406 4.866 4.460 0.000 0.000 0.328 20 C C 1.705 176.699 174.990 0.006 0.000 1.187 20 C CA -0.474 58.547 59.018 0.004 0.000 1.665 20 C CB -0.434 27.305 27.740 -0.002 0.000 2.253 20 C HN 1.133 nan 8.230 nan 0.000 0.497 21 R N 3.908 124.414 120.500 0.009 0.000 2.091 21 R HA -0.115 4.225 4.340 0.000 0.000 0.238 21 R C 2.032 178.337 176.300 0.008 0.000 1.136 21 R CA 2.031 58.138 56.100 0.012 0.000 0.959 21 R CB -0.122 30.186 30.300 0.013 0.000 0.856 21 R HN 0.862 nan 8.270 nan 0.000 0.437 22 A N -0.172 122.650 122.820 0.003 0.000 1.930 22 A HA -0.081 4.239 4.320 0.000 0.000 0.217 22 A C 2.142 179.723 177.584 -0.005 0.000 1.175 22 A CA 1.672 53.708 52.037 -0.001 0.000 0.627 22 A CB -0.285 18.712 19.000 -0.006 0.000 0.815 22 A HN 0.403 nan 8.150 nan 0.000 0.443 23 S N -0.552 115.143 115.700 -0.008 0.000 2.387 23 S HA -0.076 4.394 4.470 0.000 0.000 0.226 23 S C 1.809 176.409 174.600 -0.001 0.000 1.026 23 S CA 1.187 59.377 58.200 -0.015 0.000 0.972 23 S CB -0.325 62.862 63.200 -0.021 0.000 0.814 23 S HN 0.452 nan 8.310 nan 0.000 0.477 24 L N 2.416 123.646 121.223 0.010 0.000 2.046 24 L HA 0.007 4.347 4.340 0.000 0.000 0.208 24 L C 2.173 179.065 176.870 0.036 0.000 1.077 24 L CA 1.803 56.658 54.840 0.025 0.000 0.747 24 L CB -0.598 41.475 42.059 0.023 0.000 0.896 24 L HN 0.157 nan 8.230 nan 0.000 0.432 25 K N -0.393 120.023 120.400 0.026 0.000 2.063 25 K HA -0.274 4.046 4.320 0.000 0.000 0.208 25 K C 2.320 178.941 176.600 0.034 0.000 1.048 25 K CA 1.861 58.165 56.287 0.028 0.000 0.928 25 K CB -0.146 32.364 32.500 0.017 0.000 0.713 25 K HN 0.305 nan 8.250 nan 0.000 0.442 26 K N 0.742 121.154 120.400 0.020 0.000 2.002 26 K HA -0.130 4.190 4.320 0.000 0.000 0.209 26 K C 2.220 178.846 176.600 0.044 0.000 1.048 26 K CA 1.476 57.770 56.287 0.012 0.000 0.930 26 K CB -0.131 32.354 32.500 -0.025 0.000 0.714 26 K HN 0.148 nan 8.250 nan 0.000 0.438 27 L N 0.760 122.015 121.223 0.053 0.000 2.042 27 L HA -0.230 4.110 4.340 0.000 0.000 0.210 27 L C 2.440 179.464 176.870 0.256 0.000 1.076 27 L CA 1.322 56.245 54.840 0.140 0.000 0.749 27 L CB -0.448 41.702 42.059 0.152 0.000 0.893 27 L HN 0.264 nan 8.230 nan 0.000 0.432 28 I N -0.435 120.240 120.570 0.176 0.000 2.252 28 I HA -0.267 3.903 4.170 0.000 0.000 0.245 28 I C 2.139 178.329 176.117 0.122 0.000 1.102 28 I CA 1.110 62.507 61.300 0.162 0.000 1.385 28 I CB -0.407 37.646 38.000 0.088 0.000 1.064 28 I HN 0.251 nan 8.210 nan 0.000 0.414 29 D N 0.191 120.643 120.400 0.087 0.000 2.144 29 D HA -0.242 4.398 4.640 0.000 0.000 0.199 29 D C 1.914 178.250 176.300 0.059 0.000 0.984 29 D CA 1.357 55.392 54.000 0.058 0.000 0.834 29 D CB -0.344 40.483 40.800 0.045 0.000 0.955 29 D HN 0.379 nan 8.370 nan 0.000 0.465 30 Y N 1.392 121.647 120.300 -0.076 0.000 2.181 30 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 30 Y C 2.344 178.115 175.900 -0.215 0.000 1.146 30 Y CA 1.762 59.761 58.100 -0.167 0.000 1.164 30 Y CB -0.343 37.970 38.460 -0.246 0.000 0.982 30 Y HN 0.126 nan 8.280 nan 0.000 0.515 31 H N -1.228 117.777 119.070 -0.108 0.000 2.395 31 H HA -0.091 4.465 4.556 0.000 0.000 0.299 31 H C 2.540 177.774 175.328 -0.156 0.000 1.070 31 H CA 1.585 57.509 56.048 -0.206 0.000 1.356 31 H CB -0.476 29.241 29.762 -0.076 0.000 1.401 31 H HN 0.332 nan 8.280 nan 0.000 0.524 32 V N 1.344 121.264 119.914 0.010 0.000 2.255 32 V HA -0.267 3.853 4.120 0.000 0.000 0.247 32 V C 2.792 178.852 176.094 -0.058 0.000 1.051 32 V CA 1.816 64.105 62.300 -0.018 0.000 1.018 32 V CB -0.979 30.843 31.823 -0.002 0.000 0.641 32 V HN 0.465 nan 8.190 nan 0.000 0.445 33 A N -1.062 121.709 122.820 -0.081 0.000 2.067 33 A HA -0.126 4.194 4.320 0.000 0.000 0.219 33 A C 2.263 179.766 177.584 -0.135 0.000 1.158 33 A CA 1.896 53.880 52.037 -0.088 0.000 0.661 33 A CB -0.324 18.639 19.000 -0.062 0.000 0.801 33 A HN 0.518 nan 8.150 nan 0.000 0.452 34 S N -1.964 113.599 115.700 -0.227 0.000 2.540 34 S HA 0.388 4.858 4.470 0.000 0.000 0.218 34 S C 1.287 175.798 174.600 -0.148 0.000 0.977 34 S CA 0.597 58.641 58.200 -0.260 0.000 0.918 34 S CB 0.373 63.241 63.200 -0.553 0.000 0.806 34 S HN 1.547 nan 8.310 nan 0.000 0.496 35 G N 2.150 110.890 108.800 -0.100 0.000 2.136 35 G HA2 -0.256 3.705 3.960 0.000 0.000 0.242 35 G HA3 -0.256 3.705 3.960 0.000 0.000 0.242 35 G C 0.125 175.001 174.900 -0.040 0.000 0.989 35 G CA 0.213 45.278 45.100 -0.058 0.000 0.682 35 G HN 0.451 nan 8.290 nan 0.000 0.522 36 T N 1.075 115.613 114.554 -0.027 0.000 2.934 36 T HA 0.354 4.704 4.350 0.000 0.000 0.306 36 T C 1.692 176.369 174.700 -0.037 0.000 1.042 36 T CA 0.671 62.769 62.100 -0.003 0.000 1.145 36 T CB 1.332 70.241 68.868 0.069 0.000 0.982 36 T HN 0.251 nan 8.240 nan 0.000 0.544 37 S N 1.543 117.213 115.700 -0.050 0.000 2.395 37 S HA 0.332 4.802 4.470 0.000 0.000 0.225 37 S C 0.902 175.439 174.600 -0.105 0.000 1.027 37 S CA 0.497 58.653 58.200 -0.073 0.000 0.965 37 S CB 0.067 63.228 63.200 -0.066 0.000 0.812 37 S HN 0.968 nan 8.310 nan 0.000 0.482 38 A N 0.060 122.815 122.820 -0.108 0.000 2.586 38 A HA 0.718 5.038 4.320 0.000 0.000 0.290 38 A C -1.754 175.747 177.584 -0.139 0.000 1.086 38 A CA -0.739 51.222 52.037 -0.126 0.000 0.665 38 A CB 0.713 19.627 19.000 -0.145 0.000 1.279 38 A HN 0.184 nan 8.150 nan 0.000 0.423 39 I N 1.058 121.547 120.570 -0.135 0.000 2.378 39 I HA 0.384 4.554 4.170 0.000 0.000 0.291 39 I C -0.651 175.393 176.117 -0.121 0.000 0.992 39 I CA -0.940 60.265 61.300 -0.158 0.000 1.154 39 I CB 1.897 39.813 38.000 -0.140 0.000 1.315 39 I HN 0.325 nan 8.210 nan 0.000 0.448 40 V N 5.450 125.289 119.914 -0.125 0.000 2.408 40 V HA 0.138 4.258 4.120 0.000 0.000 0.267 40 V C 0.418 176.449 176.094 -0.105 0.000 1.047 40 V CA -0.026 62.208 62.300 -0.111 0.000 0.937 40 V CB 1.225 32.973 31.823 -0.125 0.000 0.999 40 V HN 0.762 nan 8.190 nan 0.000 0.472 41 S N 4.108 119.748 115.700 -0.100 0.000 2.457 41 S HA 0.448 4.918 4.470 0.000 0.000 0.289 41 S C 0.204 174.743 174.600 -0.102 0.000 1.163 41 S CA -0.422 57.724 58.200 -0.090 0.000 1.078 41 S CB 0.852 64.005 63.200 -0.079 0.000 0.987 41 S HN 1.055 nan 8.310 nan 0.000 0.482 42 V N 3.900 123.740 119.914 -0.124 0.000 5.961 42 V HA -0.201 3.919 4.120 0.000 0.000 0.311 42 V C 1.065 177.057 176.094 -0.171 0.000 0.552 42 V CA 1.075 63.241 62.300 -0.224 0.000 0.641 42 V CB -2.626 28.895 31.823 -0.503 0.000 0.286 42 V HN 0.966 nan 8.190 nan 0.000 0.939 43 G N 0.245 108.992 108.800 -0.088 0.000 2.630 43 G HA2 0.441 4.401 3.960 0.000 0.000 0.223 43 G HA3 0.441 4.401 3.960 0.000 0.000 0.223 43 G C 0.971 175.871 174.900 -0.001 0.000 1.434 43 G CA 0.487 45.568 45.100 -0.032 0.000 1.057 43 G HN 0.391 nan 8.290 nan 0.000 0.570 44 T N 0.345 114.932 114.554 0.055 0.000 2.684 44 T HA -0.132 4.218 4.350 0.000 0.000 0.267 44 T C 2.525 177.252 174.700 0.044 0.000 1.036 44 T CA 2.109 64.258 62.100 0.083 0.000 1.148 44 T CB -0.501 68.471 68.868 0.174 0.000 0.863 44 T HN 0.393 nan 8.240 nan 0.000 0.436 45 T N 0.870 115.443 114.554 0.033 0.000 2.995 45 T HA 0.079 4.429 4.350 0.000 0.000 0.269 45 T C 1.985 176.679 174.700 -0.009 0.000 1.091 45 T CA 0.925 63.034 62.100 0.015 0.000 1.128 45 T CB -0.344 68.532 68.868 0.014 0.000 0.891 45 T HN 0.499 nan 8.240 nan 0.000 0.492 46 G N 0.719 109.503 108.800 -0.026 0.000 3.124 46 G HA2 0.145 4.105 3.960 0.000 0.000 0.212 46 G HA3 0.145 4.105 3.960 0.000 0.000 0.212 46 G C 0.118 174.988 174.900 -0.050 0.000 1.181 46 G CA -0.287 44.786 45.100 -0.046 0.000 0.803 46 G HN 0.550 nan 8.290 nan 0.000 0.529 47 E N -0.170 120.012 120.200 -0.030 0.000 2.389 47 E HA -0.267 4.084 4.350 0.000 0.000 0.243 47 E C 1.827 178.404 176.600 -0.039 0.000 1.154 47 E CA 0.219 56.605 56.400 -0.024 0.000 0.723 47 E CB -1.479 28.212 29.700 -0.015 0.000 1.261 47 E HN 0.631 nan 8.360 nan 0.000 0.390 48 S N -0.896 114.773 115.700 -0.052 0.000 2.402 48 S HA -0.253 4.217 4.470 0.000 0.000 0.233 48 S C 2.135 176.749 174.600 0.024 0.000 1.030 48 S CA 1.044 59.216 58.200 -0.047 0.000 1.003 48 S CB -0.119 63.084 63.200 0.006 0.000 0.813 48 S HN 0.547 nan 8.310 nan 0.000 0.477 49 A N 1.846 124.662 122.820 -0.006 0.000 1.978 49 A HA -0.031 4.289 4.320 0.000 0.000 0.220 49 A C 2.377 179.959 177.584 -0.002 0.000 1.170 49 A CA 1.967 53.990 52.037 -0.023 0.000 0.636 49 A CB -1.109 17.860 19.000 -0.052 0.000 0.810 49 A HN 0.845 nan 8.150 nan 0.000 0.448 50 T N -4.094 110.462 114.554 0.003 0.000 3.132 50 T HA 0.550 4.901 4.350 0.000 0.000 0.274 50 T C -0.112 174.599 174.700 0.018 0.000 1.011 50 T CA -0.394 61.709 62.100 0.006 0.000 0.899 50 T CB -0.108 68.760 68.868 0.001 0.000 1.089 50 T HN -0.027 nan 8.240 nan 0.000 0.543 51 L N 3.961 125.205 121.223 0.034 0.000 2.309 51 L HA 0.533 4.873 4.340 0.000 0.000 0.282 51 L C 0.125 177.055 176.870 0.101 0.000 1.036 51 L CA -0.846 54.031 54.840 0.062 0.000 0.806 51 L CB 1.401 43.496 42.059 0.059 0.000 1.220 51 L HN 0.392 nan 8.230 nan 0.000 0.429 52 N N 0.467 119.216 118.700 0.082 0.000 2.399 52 N HA 0.023 4.763 4.740 0.000 0.000 0.250 52 N C 0.826 176.453 175.510 0.194 0.000 1.272 52 N CA 0.082 53.170 53.050 0.063 0.000 0.928 52 N CB 0.138 38.637 38.487 0.019 0.000 1.158 52 N HN 0.586 nan 8.380 nan 0.000 0.463 53 H N -1.691 117.443 119.070 0.105 0.000 2.457 53 H HA -0.129 4.427 4.556 0.000 0.000 0.297 53 H C 0.459 175.825 175.328 0.063 0.000 1.092 53 H CA 1.038 57.132 56.048 0.078 0.000 1.309 53 H CB 0.219 29.978 29.762 -0.006 0.000 1.382 53 H HN 0.644 nan 8.280 nan 0.000 0.535 54 D N 0.310 120.812 120.400 0.169 0.000 2.103 54 D HA -0.100 4.540 4.640 0.000 0.000 0.199 54 D C 1.912 178.286 176.300 0.124 0.000 0.978 54 D CA 0.974 55.035 54.000 0.102 0.000 0.829 54 D CB 0.116 40.954 40.800 0.063 0.000 0.981 54 D HN 0.433 nan 8.370 nan 0.000 0.464 55 E N -0.949 119.333 120.200 0.136 0.000 2.072 55 E HA -0.190 4.160 4.350 0.000 0.000 0.191 55 E C 1.896 178.613 176.600 0.195 0.000 0.985 55 E CA 0.801 57.279 56.400 0.130 0.000 0.801 55 E CB -0.188 29.570 29.700 0.096 0.000 0.750 55 E HN 0.518 nan 8.360 nan 0.000 0.452 56 H N 0.427 119.579 119.070 0.137 0.000 2.265 56 H HA -0.188 4.368 4.556 -0.000 0.000 0.295 56 H C 2.126 177.587 175.328 0.223 0.000 1.084 56 H CA 1.641 57.797 56.048 0.181 0.000 1.261 56 H CB 0.008 29.917 29.762 0.245 0.000 1.360 56 H HN 0.197 nan 8.280 nan 0.000 0.487 57 A N 0.501 123.562 122.820 0.401 0.000 1.940 57 A HA -0.208 4.112 4.320 0.000 0.000 0.219 57 A C 2.046 179.788 177.584 0.262 0.000 1.176 57 A CA 1.916 54.144 52.037 0.319 0.000 0.631 57 A CB -0.466 18.515 19.000 -0.033 0.000 0.814 57 A HN 0.565 nan 8.150 nan 0.000 0.446 58 D N -0.351 120.155 120.400 0.177 0.000 2.123 58 D HA -0.110 4.530 4.640 0.000 0.000 0.196 58 D C 2.062 178.437 176.300 0.125 0.000 0.992 58 D CA 1.460 55.535 54.000 0.124 0.000 0.833 58 D CB -0.370 40.485 40.800 0.092 0.000 0.954 58 D HN 0.215 nan 8.370 nan 0.000 0.455 59 V N 0.394 120.389 119.914 0.136 0.000 2.307 59 V HA -0.200 3.921 4.120 0.000 0.000 0.245 59 V C 2.636 178.788 176.094 0.098 0.000 1.045 59 V CA 1.016 63.372 62.300 0.093 0.000 1.024 59 V CB -0.475 31.383 31.823 0.058 0.000 0.651 59 V HN 0.060 nan 8.190 nan 0.000 0.449 60 V N -0.382 119.626 119.914 0.158 0.000 2.287 60 V HA -0.318 3.802 4.120 0.000 0.000 0.248 60 V C 2.531 178.694 176.094 0.116 0.000 1.053 60 V CA 2.031 64.401 62.300 0.117 0.000 1.027 60 V CB -0.677 31.221 31.823 0.125 0.000 0.646 60 V HN 0.414 nan 8.190 nan 0.000 0.447 61 M N -1.130 118.568 119.600 0.163 0.000 2.175 61 M HA -0.147 4.333 4.480 0.000 0.000 0.264 61 M C 2.162 178.507 176.300 0.075 0.000 1.063 61 M CA 1.810 57.182 55.300 0.121 0.000 1.119 61 M CB -1.162 31.508 32.600 0.117 0.000 1.377 61 M HN 0.412 nan 8.290 nan 0.000 0.415 62 M N -0.192 119.449 119.600 0.070 0.000 2.117 62 M HA -0.174 4.306 4.480 0.000 0.000 0.262 62 M C 1.829 178.152 176.300 0.038 0.000 1.065 62 M CA 1.599 56.928 55.300 0.049 0.000 1.114 62 M CB -0.171 32.456 32.600 0.046 0.000 1.361 62 M HN 0.214 nan 8.290 nan 0.000 0.408 63 T N 1.485 116.062 114.554 0.037 0.000 2.708 63 T HA -0.145 4.205 4.350 0.000 0.000 0.266 63 T C 1.730 176.441 174.700 0.017 0.000 1.037 63 T CA 1.596 63.709 62.100 0.022 0.000 1.146 63 T CB -0.453 68.419 68.868 0.007 0.000 0.865 63 T HN 0.382 nan 8.240 nan 0.000 0.435 64 L N 0.845 122.082 121.223 0.022 0.000 2.042 64 L HA -0.165 4.175 4.340 0.000 0.000 0.210 64 L C 2.598 179.480 176.870 0.020 0.000 1.076 64 L CA 1.507 56.358 54.840 0.019 0.000 0.749 64 L CB -0.499 41.580 42.059 0.033 0.000 0.893 64 L HN 0.250 nan 8.230 nan 0.000 0.432 65 D N 0.094 120.510 120.400 0.027 0.000 2.084 65 D HA -0.188 4.452 4.640 0.000 0.000 0.194 65 D C 2.248 178.560 176.300 0.019 0.000 0.990 65 D CA 1.485 55.499 54.000 0.024 0.000 0.826 65 D CB -0.079 40.737 40.800 0.027 0.000 0.971 65 D HN 0.175 nan 8.370 nan 0.000 0.453 66 L N 0.143 121.378 121.223 0.020 0.000 2.046 66 L HA -0.108 4.232 4.340 0.000 0.000 0.208 66 L C 2.685 179.565 176.870 0.017 0.000 1.077 66 L CA 1.196 56.047 54.840 0.019 0.000 0.747 66 L CB -0.601 41.472 42.059 0.024 0.000 0.896 66 L HN 0.059 nan 8.230 nan 0.000 0.432 67 A N -0.623 122.206 122.820 0.015 0.000 1.917 67 A HA -0.302 4.018 4.320 0.000 0.000 0.219 67 A C 1.217 178.803 177.584 0.003 0.000 1.182 67 A CA 1.627 53.669 52.037 0.008 0.000 0.633 67 A CB -0.537 18.462 19.000 -0.002 0.000 0.819 67 A HN 0.581 nan 8.150 nan 0.000 0.448 68 D N -3.213 117.190 120.400 0.004 0.000 2.699 68 D HA -0.101 4.539 4.640 0.000 0.000 0.239 68 D C 0.912 177.211 176.300 -0.003 0.000 1.136 68 D CA 1.902 55.904 54.000 0.003 0.000 0.668 68 D CB -1.589 39.214 40.800 0.005 0.000 1.060 68 D HN 1.520 nan 8.370 nan 0.000 0.429 69 G N -0.230 108.566 108.800 -0.007 0.000 2.189 69 G HA2 -0.455 3.505 3.960 0.000 0.000 0.267 69 G HA3 -0.455 3.505 3.960 0.000 0.000 0.267 69 G C 1.246 176.134 174.900 -0.021 0.000 0.975 69 G CA 0.808 45.899 45.100 -0.015 0.000 0.644 69 G HN 0.585 nan 8.290 nan 0.000 0.537 70 R N -0.656 119.833 120.500 -0.017 0.000 2.193 70 R HA 0.455 4.795 4.340 0.000 0.000 0.213 70 R C 1.090 177.373 176.300 -0.029 0.000 1.055 70 R CA 1.180 57.269 56.100 -0.019 0.000 0.995 70 R CB 0.452 30.746 30.300 -0.011 0.000 0.893 70 R HN 0.568 nan 8.270 nan 0.000 0.459 71 I N 0.699 121.248 120.570 -0.034 0.000 2.722 71 I HA 0.303 4.473 4.170 0.000 0.000 0.292 71 I C -2.783 173.296 176.117 -0.064 0.000 1.267 71 I CA -2.767 58.503 61.300 -0.049 0.000 1.036 71 I CB 2.566 40.547 38.000 -0.032 0.000 1.281 71 I HN -0.189 nan 8.210 nan 0.000 0.423 72 P HA 0.247 nan 4.420 nan 0.000 0.271 72 P C -1.314 175.925 177.300 -0.100 0.000 1.218 72 P CA -0.212 62.819 63.100 -0.116 0.000 0.780 72 P CB 0.892 32.475 31.700 -0.195 0.000 0.901 73 V N 4.265 124.131 119.914 -0.080 0.000 2.540 73 V HA 0.420 4.540 4.120 0.000 0.000 0.302 73 V C 0.128 176.183 176.094 -0.064 0.000 1.035 73 V CA -0.483 61.774 62.300 -0.073 0.000 0.873 73 V CB 1.653 33.441 31.823 -0.058 0.000 0.992 73 V HN 0.382 nan 8.190 nan 0.000 0.428 74 I N 3.585 124.116 120.570 -0.065 0.000 2.433 74 I HA 0.691 4.861 4.170 0.000 0.000 0.292 74 I C 0.418 176.464 176.117 -0.119 0.000 1.001 74 I CA -0.546 60.727 61.300 -0.046 0.000 1.119 74 I CB 1.908 39.916 38.000 0.013 0.000 1.289 74 I HN 0.688 nan 8.210 nan 0.000 0.438 75 A N 4.559 127.260 122.820 -0.198 0.000 2.331 75 A HA 0.659 4.979 4.320 0.000 0.000 0.283 75 A C 0.464 177.964 177.584 -0.140 0.000 1.142 75 A CA -0.405 51.450 52.037 -0.304 0.000 0.812 75 A CB 0.484 18.989 19.000 -0.825 0.000 1.074 75 A HN 0.851 nan 8.150 nan 0.000 0.497 76 G N 0.825 109.607 108.800 -0.030 0.000 2.365 76 G HA2 0.415 4.375 3.960 0.000 0.000 0.249 76 G HA3 0.415 4.375 3.960 0.000 0.000 0.249 76 G C 0.625 175.655 174.900 0.217 0.000 1.288 76 G CA 0.583 45.738 45.100 0.091 0.000 0.887 76 G HN 1.326 nan 8.290 nan 0.000 0.524 77 T N -0.420 114.249 114.554 0.192 0.000 3.332 77 T HA 0.365 4.715 4.350 0.000 0.000 0.304 77 T C 0.923 175.757 174.700 0.223 0.000 0.971 77 T CA 0.232 62.441 62.100 0.182 0.000 0.954 77 T CB 0.297 69.249 68.868 0.141 0.000 1.175 77 T HN 0.758 nan 8.240 nan 0.000 0.519 78 G N 0.818 109.800 108.800 0.305 0.000 2.483 78 G HA2 0.602 4.563 3.960 0.000 0.000 0.248 78 G HA3 0.602 4.563 3.960 0.000 0.000 0.248 78 G C -0.299 174.839 174.900 0.397 0.000 1.248 78 G CA -0.070 45.254 45.100 0.373 0.000 0.838 78 G HN 0.938 nan 8.290 nan 0.000 0.566 79 A N 1.667 124.708 122.820 0.368 0.000 2.604 79 A HA 0.568 4.888 4.320 0.000 0.000 0.295 79 A C 0.477 178.068 177.584 0.012 0.000 1.067 79 A CA -0.551 51.669 52.037 0.305 0.000 0.683 79 A CB 1.294 20.449 19.000 0.259 0.000 1.281 79 A HN 0.751 nan 8.150 nan 0.000 0.407 80 N N 0.567 119.055 118.700 -0.353 0.000 2.398 80 N HA 0.264 5.004 4.740 0.000 0.000 0.188 80 N C 0.234 175.587 175.510 -0.260 0.000 1.122 80 N CA 0.809 53.503 53.050 -0.594 0.000 0.866 80 N CB 0.312 38.151 38.487 -1.080 0.000 0.970 80 N HN 0.932 nan 8.380 nan 0.000 0.462 81 A N -0.266 122.512 122.820 -0.070 0.000 2.303 81 A HA 0.548 4.868 4.320 0.000 0.000 0.320 81 A C 0.926 178.570 177.584 0.100 0.000 1.192 81 A CA -0.604 51.435 52.037 0.005 0.000 0.821 81 A CB 0.830 19.837 19.000 0.011 0.000 1.188 81 A HN 0.131 nan 8.150 nan 0.000 0.492 82 T N 2.084 116.715 114.554 0.128 0.000 2.720 82 T HA -0.167 4.183 4.350 0.000 0.000 0.268 82 T C 2.219 176.922 174.700 0.005 0.000 1.037 82 T CA 2.185 64.338 62.100 0.087 0.000 1.144 82 T CB -0.209 68.701 68.868 0.069 0.000 0.864 82 T HN 0.908 nan 8.240 nan 0.000 0.444 83 A N 1.298 124.126 122.820 0.013 0.000 1.902 83 A HA -0.124 4.196 4.320 0.000 0.000 0.217 83 A C 2.247 179.835 177.584 0.006 0.000 1.181 83 A CA 1.874 53.907 52.037 -0.006 0.000 0.623 83 A CB -0.543 18.453 19.000 -0.005 0.000 0.818 83 A HN 0.431 nan 8.150 nan 0.000 0.443 84 E N -0.000 120.225 120.200 0.042 0.000 2.072 84 E HA 0.023 4.373 4.350 0.000 0.000 0.190 84 E C 2.082 178.720 176.600 0.062 0.000 0.982 84 E CA 1.307 57.757 56.400 0.082 0.000 0.803 84 E CB -0.447 29.338 29.700 0.142 0.000 0.755 84 E HN 0.465 nan 8.360 nan 0.000 0.453 85 A N 0.552 123.411 122.820 0.064 0.000 1.883 85 A HA -0.188 4.132 4.320 0.000 0.000 0.217 85 A C 2.324 179.904 177.584 -0.008 0.000 1.186 85 A CA 1.670 53.731 52.037 0.040 0.000 0.624 85 A CB -0.811 18.198 19.000 0.014 0.000 0.822 85 A HN 0.335 nan 8.150 nan 0.000 0.444 86 I N -0.212 120.343 120.570 -0.026 0.000 2.163 86 I HA -0.252 3.918 4.170 0.000 0.000 0.243 86 I C 2.723 178.817 176.117 -0.038 0.000 1.085 86 I CA 1.579 62.866 61.300 -0.021 0.000 1.347 86 I CB -0.270 37.712 38.000 -0.030 0.000 1.044 86 I HN 0.238 nan 8.210 nan 0.000 0.408 87 S N 0.628 116.299 115.700 -0.050 0.000 2.368 87 S HA -0.165 4.305 4.470 0.000 0.000 0.225 87 S C 1.892 176.414 174.600 -0.130 0.000 1.030 87 S CA 1.201 59.358 58.200 -0.072 0.000 0.999 87 S CB -0.395 62.781 63.200 -0.040 0.000 0.844 87 S HN 0.300 nan 8.310 nan 0.000 0.459 88 L N 1.914 123.037 121.223 -0.166 0.000 2.056 88 L HA -0.059 4.281 4.340 0.000 0.000 0.207 88 L C 2.210 178.985 176.870 -0.157 0.000 1.078 88 L CA 1.846 56.506 54.840 -0.299 0.000 0.749 88 L CB -1.481 40.325 42.059 -0.421 0.000 0.901 88 L HN 0.203 nan 8.230 nan 0.000 0.433 89 T N -0.572 113.974 114.554 -0.013 0.000 2.720 89 T HA -0.197 4.153 4.350 0.000 0.000 0.268 89 T C 1.799 176.525 174.700 0.043 0.000 1.037 89 T CA 1.499 63.662 62.100 0.106 0.000 1.144 89 T CB -0.203 68.714 68.868 0.081 0.000 0.864 89 T HN 0.368 nan 8.240 nan 0.000 0.444 90 Q N 1.051 120.822 119.800 -0.048 0.000 2.181 90 Q HA -0.017 4.323 4.340 0.000 0.000 0.205 90 Q C 2.326 178.234 176.000 -0.152 0.000 0.980 90 Q CA 1.180 56.941 55.803 -0.069 0.000 0.862 90 Q CB -0.454 28.240 28.738 -0.073 0.000 0.905 90 Q HN 0.525 nan 8.270 nan 0.000 0.429 91 R N -0.567 119.733 120.500 -0.334 0.000 2.200 91 R HA -0.089 4.251 4.340 0.000 0.000 0.234 91 R C 1.162 177.119 176.300 -0.572 0.000 1.127 91 R CA 0.920 56.692 56.100 -0.546 0.000 0.989 91 R CB -0.126 29.638 30.300 -0.894 0.000 0.869 91 R HN 0.269 nan 8.270 nan 0.000 0.459 92 F N -0.078 119.852 119.950 -0.034 0.000 2.653 92 F HA 0.192 4.719 4.527 -0.000 0.000 0.304 92 F C 0.234 176.033 175.800 -0.002 0.000 1.092 92 F CA -0.926 57.065 58.000 -0.014 0.000 1.279 92 F CB 0.122 39.115 39.000 -0.012 0.000 1.044 92 F HN -0.219 nan 8.300 nan 0.000 0.564 93 N N 1.542 120.303 118.700 0.101 0.000 2.357 93 N HA 0.085 4.825 4.740 0.000 0.000 0.257 93 N C 0.838 176.385 175.510 0.063 0.000 1.250 93 N CA 1.372 54.464 53.050 0.069 0.000 0.862 93 N CB -0.087 38.417 38.487 0.029 0.000 1.066 93 N HN 0.514 nan 8.380 nan 0.000 0.468 94 D N -0.745 119.692 120.400 0.061 0.000 3.018 94 D HA -0.265 4.375 4.640 0.000 0.000 0.224 94 D C 1.199 177.534 176.300 0.060 0.000 1.185 94 D CA 1.652 55.683 54.000 0.050 0.000 0.858 94 D CB -2.032 38.788 40.800 0.033 0.000 1.112 94 D HN 0.585 nan 8.370 nan 0.000 0.415 95 S N -2.597 113.159 115.700 0.092 0.000 2.428 95 S HA 0.337 4.807 4.470 0.000 0.000 0.230 95 S C 2.573 177.219 174.600 0.077 0.000 1.014 95 S CA 1.583 59.847 58.200 0.107 0.000 0.957 95 S CB 0.252 63.574 63.200 0.204 0.000 0.784 95 S HN 2.388 nan 8.310 nan 0.000 0.499 96 G N 1.482 110.319 108.800 0.062 0.000 2.195 96 G HA2 -0.225 3.735 3.960 0.000 0.000 0.224 96 G HA3 -0.225 3.735 3.960 0.000 0.000 0.224 96 G C 0.160 175.075 174.900 0.026 0.000 0.990 96 G CA -0.197 44.926 45.100 0.037 0.000 0.639 96 G HN 1.037 nan 8.290 nan 0.000 0.514 97 I N 0.045 120.634 120.570 0.031 0.000 2.892 97 I HA 0.468 4.638 4.170 0.000 0.000 0.287 97 I C 1.825 177.957 176.117 0.025 0.000 1.205 97 I CA -0.120 61.180 61.300 -0.000 0.000 1.409 97 I CB 1.005 38.973 38.000 -0.054 0.000 1.367 97 I HN 0.364 nan 8.210 nan 0.000 0.597 98 V N 1.549 121.482 119.914 0.031 0.000 3.506 98 V HA 0.624 4.744 4.120 0.000 0.000 0.263 98 V C 0.816 177.055 176.094 0.242 0.000 1.203 98 V CA 0.711 63.065 62.300 0.089 0.000 1.133 98 V CB -1.086 30.718 31.823 -0.032 0.000 0.802 98 V HN 1.234 nan 8.190 nan 0.000 0.459 99 G N -1.729 107.173 108.800 0.171 0.000 2.356 99 G HA2 0.458 4.418 3.960 0.000 0.000 0.294 99 G HA3 0.458 4.418 3.960 0.000 0.000 0.294 99 G C -1.638 173.279 174.900 0.029 0.000 1.423 99 G CA 0.037 45.216 45.100 0.130 0.000 0.806 99 G HN 0.278 nan 8.290 nan 0.000 0.527 100 C N -0.510 118.777 119.300 -0.020 0.000 2.634 100 C HA 0.783 5.243 4.460 0.000 0.000 0.313 100 C C -0.336 174.635 174.990 -0.030 0.000 1.198 100 C CA -0.642 58.359 59.018 -0.029 0.000 1.605 100 C CB 0.951 28.696 27.740 0.008 0.000 2.196 100 C HN 0.819 nan 8.230 nan 0.000 0.486 101 L N 2.496 123.711 121.223 -0.014 0.000 2.294 101 L HA 0.638 4.978 4.340 0.000 0.000 0.283 101 L C 0.054 176.991 176.870 0.112 0.000 1.015 101 L CA 0.561 55.397 54.840 -0.006 0.000 0.831 101 L CB 1.198 43.202 42.059 -0.092 0.000 1.217 101 L HN 0.804 nan 8.230 nan 0.000 0.420 102 T N 4.771 119.436 114.554 0.183 0.000 2.815 102 T HA 0.424 4.774 4.350 0.000 0.000 0.289 102 T C -0.837 174.162 174.700 0.499 0.000 1.000 102 T CA -0.352 61.952 62.100 0.341 0.000 0.958 102 T CB 0.865 69.947 68.868 0.357 0.000 0.944 102 T HN 0.454 nan 8.240 nan 0.000 0.442 103 V N 6.310 126.541 119.914 0.529 0.000 2.732 103 V HA 0.516 4.636 4.120 0.000 0.000 0.297 103 V C 0.931 177.335 176.094 0.517 0.000 1.060 103 V CA -0.158 62.424 62.300 0.470 0.000 1.038 103 V CB 1.264 33.316 31.823 0.383 0.000 1.003 103 V HN 1.117 nan 8.190 nan 0.000 0.481 104 T N 5.555 120.373 114.554 0.441 0.000 2.908 104 T HA 0.166 4.516 4.350 0.000 0.000 0.301 104 T C -2.482 172.233 174.700 0.026 0.000 1.019 104 T CA -0.866 61.402 62.100 0.279 0.000 1.152 104 T CB 0.357 69.341 68.868 0.193 0.000 0.966 104 T HN 0.634 nan 8.240 nan 0.000 0.540 105 P HA 0.043 nan 4.420 nan 0.000 0.261 105 P C -0.610 176.554 177.300 -0.227 0.000 1.165 105 P CA 0.178 63.016 63.100 -0.436 0.000 0.759 105 P CB -0.147 31.204 31.700 -0.581 0.000 0.772 106 Y N 2.039 122.342 120.300 0.004 0.000 2.376 106 Y HA 0.420 4.970 4.550 -0.000 0.000 0.325 106 Y C 1.441 177.428 175.900 0.144 0.000 1.199 106 Y CA -1.171 56.963 58.100 0.056 0.000 1.206 106 Y CB 0.323 38.830 38.460 0.078 0.000 1.229 106 Y HN 0.553 nan 8.280 nan 0.000 0.480 107 Y N 1.181 121.553 120.300 0.119 0.000 2.786 107 Y HA -0.472 4.078 4.550 -0.000 0.000 0.482 107 Y C 1.432 177.328 175.900 -0.006 0.000 1.231 107 Y CA 2.392 60.534 58.100 0.070 0.000 2.675 107 Y CB -1.406 37.128 38.460 0.123 0.000 0.944 107 Y HN 0.813 nan 8.280 nan 0.000 0.535 108 N N 1.768 120.514 118.700 0.077 0.000 2.467 108 N HA -0.001 4.739 4.740 0.000 0.000 0.184 108 N C -0.057 175.406 175.510 -0.078 0.000 1.106 108 N CA 1.170 54.215 53.050 -0.008 0.000 0.892 108 N CB -0.443 38.049 38.487 0.008 0.000 0.969 108 N HN 0.590 nan 8.380 nan 0.000 0.454 109 R N 0.028 120.476 120.500 -0.087 0.000 3.127 109 R HA -0.106 4.234 4.340 0.000 0.000 0.247 109 R C -2.035 174.226 176.300 -0.065 0.000 0.896 109 R CA 0.335 56.389 56.100 -0.076 0.000 0.624 109 R CB -1.895 28.353 30.300 -0.087 0.000 1.154 109 R HN 0.475 nan 8.270 nan 0.000 0.474 110 P HA 0.062 nan 4.420 nan 0.000 0.274 110 P C 0.277 177.559 177.300 -0.031 0.000 1.256 110 P CA -0.391 62.672 63.100 -0.061 0.000 0.795 110 P CB 0.671 32.312 31.700 -0.098 0.000 1.038 111 S N 0.296 115.989 115.700 -0.013 0.000 2.634 111 S HA 0.046 4.516 4.470 0.000 0.000 0.261 111 S C 1.345 175.963 174.600 0.029 0.000 1.271 111 S CA -0.468 57.735 58.200 0.006 0.000 0.985 111 S CB 0.299 63.505 63.200 0.009 0.000 0.968 111 S HN 0.371 nan 8.310 nan 0.000 0.568 112 Q N 0.447 120.271 119.800 0.040 0.000 2.135 112 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 112 Q C 2.031 178.095 176.000 0.107 0.000 0.981 112 Q CA 1.988 57.833 55.803 0.071 0.000 0.856 112 Q CB -0.729 28.037 28.738 0.046 0.000 0.902 112 Q HN 0.933 nan 8.270 nan 0.000 0.425 113 E N 0.243 120.489 120.200 0.078 0.000 2.077 113 E HA -0.124 4.227 4.350 0.000 0.000 0.193 113 E C 1.978 178.668 176.600 0.149 0.000 0.989 113 E CA 1.588 58.056 56.400 0.113 0.000 0.800 113 E CB -0.743 28.994 29.700 0.063 0.000 0.746 113 E HN 0.375 nan 8.360 nan 0.000 0.452 114 G N 0.470 109.318 108.800 0.081 0.000 2.446 114 G HA2 -0.235 3.726 3.960 0.000 0.000 0.217 114 G HA3 -0.235 3.726 3.960 0.000 0.000 0.217 114 G C 1.401 176.326 174.900 0.041 0.000 1.168 114 G CA 0.952 46.079 45.100 0.045 0.000 0.771 114 G HN 0.265 nan 8.290 nan 0.000 0.551 115 L N -0.385 120.872 121.223 0.057 0.000 2.012 115 L HA -0.044 4.296 4.340 0.000 0.000 0.210 115 L C 2.471 179.472 176.870 0.219 0.000 1.073 115 L CA 1.270 56.158 54.840 0.080 0.000 0.748 115 L CB -1.355 40.813 42.059 0.182 0.000 0.891 115 L HN 0.411 nan 8.230 nan 0.000 0.431 116 Y N 0.245 120.629 120.300 0.140 0.000 2.128 116 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 116 Y C 2.613 178.585 175.900 0.121 0.000 1.154 116 Y CA 1.780 59.972 58.100 0.153 0.000 1.149 116 Y CB -0.122 38.393 38.460 0.091 0.000 0.976 116 Y HN 0.254 nan 8.280 nan 0.000 0.505 117 Q N -0.856 118.969 119.800 0.040 0.000 2.119 117 Q HA -0.229 4.111 4.340 0.000 0.000 0.201 117 Q C 2.165 178.112 176.000 -0.088 0.000 0.972 117 Q CA 1.912 57.674 55.803 -0.069 0.000 0.847 117 Q CB -0.848 27.917 28.738 0.044 0.000 0.903 117 Q HN 0.697 nan 8.270 nan 0.000 0.433 118 H N 0.176 119.139 119.070 -0.178 0.000 2.251 118 H HA -0.136 4.420 4.556 0.000 0.000 0.294 118 H C 1.715 176.884 175.328 -0.265 0.000 1.078 118 H CA 2.114 57.989 56.048 -0.288 0.000 1.246 118 H CB -0.441 29.020 29.762 -0.502 0.000 1.358 118 H HN 0.183 nan 8.280 nan 0.000 0.488 119 F N 0.320 120.239 119.950 -0.052 0.000 2.259 119 F HA -0.043 4.484 4.527 0.000 0.000 0.298 119 F C 2.716 178.407 175.800 -0.182 0.000 1.088 119 F CA 0.988 58.922 58.000 -0.111 0.000 1.358 119 F CB -0.080 38.931 39.000 0.017 0.000 1.040 119 F HN 0.169 nan 8.300 nan 0.000 0.505 120 K N 0.964 121.289 120.400 -0.125 0.000 2.026 120 K HA -0.163 4.157 4.320 0.000 0.000 0.208 120 K C 2.281 178.776 176.600 -0.175 0.000 1.048 120 K CA 1.232 57.377 56.287 -0.237 0.000 0.929 120 K CB -0.289 31.909 32.500 -0.503 0.000 0.713 120 K HN 0.183 nan 8.250 nan 0.000 0.439 121 A N 1.263 123.987 122.820 -0.159 0.000 1.902 121 A HA -0.135 4.185 4.320 0.000 0.000 0.217 121 A C 2.086 179.633 177.584 -0.061 0.000 1.181 121 A CA 1.508 53.484 52.037 -0.102 0.000 0.623 121 A CB -0.570 18.404 19.000 -0.043 0.000 0.818 121 A HN 0.355 nan 8.150 nan 0.000 0.443 122 I N -0.266 120.247 120.570 -0.096 0.000 2.179 122 I HA -0.278 3.892 4.170 0.000 0.000 0.242 122 I C 2.950 179.057 176.117 -0.015 0.000 1.088 122 I CA 1.136 62.410 61.300 -0.043 0.000 1.357 122 I CB -0.291 37.668 38.000 -0.067 0.000 1.051 122 I HN 0.349 nan 8.210 nan 0.000 0.409 123 A N -0.069 122.730 122.820 -0.035 0.000 1.930 123 A HA -0.196 4.124 4.320 0.000 0.000 0.217 123 A C 2.274 179.800 177.584 -0.097 0.000 1.175 123 A CA 1.339 53.350 52.037 -0.042 0.000 0.627 123 A CB -0.439 18.542 19.000 -0.032 0.000 0.815 123 A HN 0.311 nan 8.150 nan 0.000 0.443 124 E N 0.117 120.196 120.200 -0.202 0.000 2.118 124 E HA -0.201 4.149 4.350 0.000 0.000 0.195 124 E C 0.846 177.233 176.600 -0.356 0.000 0.992 124 E CA 1.359 57.551 56.400 -0.346 0.000 0.804 124 E CB -0.319 29.032 29.700 -0.582 0.000 0.741 124 E HN 0.870 nan 8.360 nan 0.000 0.458 125 H N -1.476 117.580 119.070 -0.023 0.000 2.537 125 H HA 0.210 4.766 4.556 0.000 0.000 0.295 125 H C -0.059 175.263 175.328 -0.010 0.000 1.054 125 H CA 0.147 56.183 56.048 -0.019 0.000 1.156 125 H CB 0.694 30.439 29.762 -0.028 0.000 1.468 125 H HN -0.121 nan 8.280 nan 0.000 0.551 126 T N -1.297 113.290 114.554 0.054 0.000 2.843 126 T HA 0.084 4.434 4.350 0.000 0.000 0.302 126 T C -0.257 174.456 174.700 0.023 0.000 1.232 126 T CA -0.729 61.399 62.100 0.047 0.000 1.009 126 T CB 1.613 70.512 68.868 0.053 0.000 1.254 126 T HN 0.085 nan 8.240 nan 0.000 0.504 127 D N 1.326 121.742 120.400 0.028 0.000 2.379 127 D HA 0.210 4.850 4.640 0.000 0.000 0.208 127 D C 0.560 176.873 176.300 0.022 0.000 1.065 127 D CA 0.153 54.165 54.000 0.020 0.000 0.848 127 D CB 0.382 41.196 40.800 0.023 0.000 0.949 127 D HN 0.400 nan 8.370 nan 0.000 0.509 128 L N 2.301 123.542 121.223 0.031 0.000 2.453 128 L HA 0.148 4.488 4.340 0.000 0.000 0.272 128 L C -2.093 174.776 176.870 -0.002 0.000 1.182 128 L CA -1.450 53.409 54.840 0.032 0.000 0.858 128 L CB 0.203 42.292 42.059 0.049 0.000 1.120 128 L HN -0.312 nan 8.230 nan 0.000 0.474 129 P HA -0.023 nan 4.420 nan 0.000 0.265 129 P C -1.140 176.067 177.300 -0.156 0.000 1.193 129 P CA 0.048 63.071 63.100 -0.128 0.000 0.765 129 P CB 0.441 32.004 31.700 -0.230 0.000 0.823 130 Q N 2.576 122.276 119.800 -0.168 0.000 2.331 130 Q HA 0.469 4.809 4.340 0.000 0.000 0.267 130 Q C -0.349 175.524 176.000 -0.213 0.000 1.006 130 Q CA -0.442 55.282 55.803 -0.132 0.000 0.818 130 Q CB 1.857 30.564 28.738 -0.053 0.000 1.276 130 Q HN 0.441 nan 8.270 nan 0.000 0.450 131 I N 3.353 123.802 120.570 -0.201 0.000 2.339 131 I HA 0.266 4.437 4.170 0.000 0.000 0.290 131 I C 0.041 176.078 176.117 -0.134 0.000 0.994 131 I CA -0.531 60.638 61.300 -0.219 0.000 1.191 131 I CB 0.989 38.858 38.000 -0.218 0.000 1.343 131 I HN 0.305 nan 8.210 nan 0.000 0.458 132 L N 6.131 127.248 121.223 -0.175 0.000 2.439 132 L HA 0.199 4.539 4.340 0.000 0.000 0.269 132 L C -0.765 176.117 176.870 0.019 0.000 1.179 132 L CA -0.185 54.506 54.840 -0.248 0.000 0.828 132 L CB 0.211 42.045 42.059 -0.375 0.000 1.106 132 L HN 0.474 nan 8.230 nan 0.000 0.467 133 Y N 2.814 123.076 120.300 -0.064 0.000 2.329 133 Y HA 0.386 4.936 4.550 0.000 0.000 0.328 133 Y C -0.847 175.103 175.900 0.084 0.000 0.992 133 Y CA -1.646 56.469 58.100 0.025 0.000 1.151 133 Y CB 1.332 39.828 38.460 0.060 0.000 1.150 133 Y HN 0.554 nan 8.280 nan 0.000 0.450 134 N N 4.328 123.014 118.700 -0.024 0.000 2.417 134 N HA 0.518 5.258 4.740 0.000 0.000 0.274 134 N C -1.858 173.516 175.510 -0.227 0.000 0.987 134 N CA -0.266 52.723 53.050 -0.102 0.000 0.912 134 N CB 1.623 40.126 38.487 0.026 0.000 1.177 134 N HN 0.452 nan 8.380 nan 0.000 0.490 135 V N 6.935 126.679 119.914 -0.284 0.000 2.666 135 V HA 0.379 4.499 4.120 0.000 0.000 0.261 135 V C -2.052 173.976 176.094 -0.111 0.000 0.892 135 V CA -1.433 60.727 62.300 -0.233 0.000 0.937 135 V CB 1.394 32.972 31.823 -0.407 0.000 1.063 135 V HN 0.621 nan 8.190 nan 0.000 0.494 136 P HA -0.164 nan 4.420 nan 0.000 0.217 136 P C 1.848 179.138 177.300 -0.016 0.000 1.148 136 P CA 2.182 65.268 63.100 -0.024 0.000 0.828 136 P CB 0.197 31.890 31.700 -0.013 0.000 0.783 137 S N -1.074 114.612 115.700 -0.023 0.000 2.423 137 S HA -0.094 4.376 4.470 0.000 0.000 0.231 137 S C 1.888 176.489 174.600 0.002 0.000 1.014 137 S CA 0.797 58.990 58.200 -0.012 0.000 0.965 137 S CB -0.656 62.532 63.200 -0.020 0.000 0.785 137 S HN 0.161 nan 8.310 nan 0.000 0.495 138 R N 0.556 121.054 120.500 -0.003 0.000 2.206 138 R HA 0.108 4.448 4.340 0.000 0.000 0.198 138 R C 2.323 178.652 176.300 0.048 0.000 0.986 138 R CA 1.334 57.443 56.100 0.014 0.000 1.029 138 R CB -0.209 30.091 30.300 -0.001 0.000 0.966 138 R HN 0.726 nan 8.270 nan 0.000 0.487 139 T N -3.936 110.648 114.554 0.050 0.000 3.015 139 T HA 0.184 4.534 4.350 0.000 0.000 0.250 139 T C 1.476 176.224 174.700 0.080 0.000 1.057 139 T CA 0.605 62.776 62.100 0.117 0.000 1.066 139 T CB 0.861 69.787 68.868 0.096 0.000 0.959 139 T HN 0.301 nan 8.240 nan 0.000 0.488 140 G N 1.152 109.970 108.800 0.031 0.000 2.162 140 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 140 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 140 G C 0.362 175.255 174.900 -0.011 0.000 0.976 140 G CA 0.427 45.525 45.100 -0.002 0.000 0.655 140 G HN 1.534 nan 8.290 nan 0.000 0.533 141 C N -1.156 118.145 119.300 0.002 0.000 3.090 141 C HA 0.845 5.305 4.460 0.000 0.000 0.305 141 C C -1.019 173.978 174.990 0.012 0.000 1.292 141 C CA -0.723 58.295 59.018 0.000 0.000 1.482 141 C CB 2.374 30.109 27.740 -0.008 0.000 1.897 141 C HN 0.407 nan 8.230 nan 0.000 0.469 142 D N 2.186 122.598 120.400 0.020 0.000 2.469 142 D HA 0.382 5.022 4.640 0.000 0.000 0.251 142 D C -0.893 175.438 176.300 0.050 0.000 1.173 142 D CA -0.187 53.830 54.000 0.028 0.000 0.882 142 D CB 1.481 42.291 40.800 0.018 0.000 1.129 142 D HN 0.734 nan 8.370 nan 0.000 0.549 143 L N 5.245 126.513 121.223 0.076 0.000 2.565 143 L HA 0.279 4.619 4.340 0.000 0.000 0.275 143 L C -0.811 176.106 176.870 0.079 0.000 1.137 143 L CA 0.188 55.092 54.840 0.107 0.000 0.915 143 L CB -0.238 41.909 42.059 0.146 0.000 1.232 143 L HN 0.384 nan 8.230 nan 0.000 0.473 144 L N 7.444 128.706 121.223 0.065 0.000 2.439 144 L HA 0.316 4.656 4.340 0.000 0.000 0.261 144 L C -1.120 175.774 176.870 0.039 0.000 1.153 144 L CA -1.672 53.194 54.840 0.044 0.000 0.808 144 L CB 0.223 42.298 42.059 0.028 0.000 1.126 144 L HN 0.422 nan 8.230 nan 0.000 0.460 145 P HA -0.227 nan 4.420 nan 0.000 0.216 145 P C 1.303 178.598 177.300 -0.009 0.000 1.154 145 P CA 1.184 64.291 63.100 0.011 0.000 0.865 145 P CB 0.211 31.912 31.700 0.001 0.000 0.789 146 E N -0.902 119.291 120.200 -0.011 0.000 2.058 146 E HA -0.181 4.169 4.350 0.000 0.000 0.194 146 E C 1.440 178.025 176.600 -0.024 0.000 0.997 146 E CA 1.953 58.337 56.400 -0.027 0.000 0.801 146 E CB -0.374 29.310 29.700 -0.027 0.000 0.746 146 E HN 0.186 nan 8.360 nan 0.000 0.450 147 T N 0.308 114.868 114.554 0.010 0.000 2.857 147 T HA -0.076 4.274 4.350 0.000 0.000 0.266 147 T C 1.962 176.707 174.700 0.076 0.000 1.048 147 T CA 1.026 63.158 62.100 0.054 0.000 1.139 147 T CB -0.086 68.847 68.868 0.108 0.000 0.874 147 T HN 0.027 nan 8.240 nan 0.000 0.455 148 V N 1.780 121.718 119.914 0.040 0.000 2.343 148 V HA -0.118 4.002 4.120 0.000 0.000 0.247 148 V C 2.907 178.933 176.094 -0.114 0.000 1.051 148 V CA 1.955 64.255 62.300 0.001 0.000 1.036 148 V CB -1.462 30.374 31.823 0.022 0.000 0.654 148 V HN 0.586 nan 8.190 nan 0.000 0.451 149 G N -0.233 108.498 108.800 -0.115 0.000 2.440 149 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 149 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 149 G C 1.769 176.603 174.900 -0.110 0.000 1.154 149 G CA 0.807 45.813 45.100 -0.157 0.000 0.767 149 G HN 0.433 nan 8.290 nan 0.000 0.552 150 R N -0.389 120.086 120.500 -0.042 0.000 2.081 150 R HA 0.096 4.436 4.340 0.000 0.000 0.235 150 R C 2.623 179.019 176.300 0.161 0.000 1.131 150 R CA 0.892 56.998 56.100 0.010 0.000 0.960 150 R CB -0.399 29.838 30.300 -0.104 0.000 0.856 150 R HN 0.335 nan 8.270 nan 0.000 0.436 151 L N -0.051 121.275 121.223 0.173 0.000 2.156 151 L HA -0.042 4.298 4.340 0.000 0.000 0.208 151 L C 2.542 179.440 176.870 0.047 0.000 1.095 151 L CA 0.721 55.659 54.840 0.164 0.000 0.770 151 L CB -0.424 41.726 42.059 0.152 0.000 0.914 151 L HN 0.216 nan 8.230 nan 0.000 0.439 152 A N 0.242 122.990 122.820 -0.121 0.000 2.076 152 A HA -0.213 4.107 4.320 0.000 0.000 0.220 152 A C 2.206 179.749 177.584 -0.068 0.000 1.160 152 A CA 1.491 53.372 52.037 -0.261 0.000 0.653 152 A CB -0.335 18.175 19.000 -0.816 0.000 0.801 152 A HN 0.366 nan 8.150 nan 0.000 0.455 153 K N -0.370 120.012 120.400 -0.030 0.000 2.439 153 K HA 0.093 4.413 4.320 0.000 0.000 0.197 153 K C -0.062 176.558 176.600 0.033 0.000 1.041 153 K CA 0.131 56.422 56.287 0.006 0.000 0.970 153 K CB -0.048 32.462 32.500 0.016 0.000 0.773 153 K HN 0.302 nan 8.250 nan 0.000 0.479 154 V N 2.990 122.932 119.914 0.046 0.000 2.521 154 V HA -0.040 4.080 4.120 0.000 0.000 0.286 154 V C 1.571 177.684 176.094 0.032 0.000 1.034 154 V CA 0.078 62.397 62.300 0.032 0.000 1.045 154 V CB 1.201 33.034 31.823 0.017 0.000 0.974 154 V HN 0.245 nan 8.190 nan 0.000 0.480 155 K N 5.192 125.602 120.400 0.017 0.000 2.059 155 K HA -0.242 4.078 4.320 0.000 0.000 0.212 155 K C 1.313 177.920 176.600 0.013 0.000 1.050 155 K CA 2.640 58.937 56.287 0.016 0.000 0.927 155 K CB -0.046 32.458 32.500 0.006 0.000 0.714 155 K HN 0.944 nan 8.250 nan 0.000 0.447 156 N N -0.257 118.442 118.700 -0.001 0.000 2.235 156 N HA 0.130 4.870 4.740 0.000 0.000 0.209 156 N C -0.216 175.273 175.510 -0.035 0.000 1.122 156 N CA -0.348 52.689 53.050 -0.021 0.000 0.845 156 N CB 0.245 38.718 38.487 -0.023 0.000 1.004 156 N HN 0.054 nan 8.380 nan 0.000 0.499 157 I N 1.976 122.551 120.570 0.008 0.000 2.291 157 I HA 0.132 4.302 4.170 0.000 0.000 0.292 157 I C 0.579 176.742 176.117 0.076 0.000 1.064 157 I CA -0.661 60.656 61.300 0.028 0.000 1.269 157 I CB 0.809 38.859 38.000 0.084 0.000 1.418 157 I HN 0.295 nan 8.210 nan 0.000 0.485 158 I N 2.552 123.031 120.570 -0.152 0.000 4.057 158 I HA 0.619 4.789 4.170 0.000 0.000 0.334 158 I C 0.693 176.301 176.117 -0.848 0.000 1.308 158 I CA -0.021 61.092 61.300 -0.312 0.000 1.125 158 I CB 0.395 38.166 38.000 -0.380 0.000 1.034 158 I HN 0.491 nan 8.210 nan 0.000 0.401 159 G N 0.708 108.852 108.800 -1.093 0.000 2.342 159 G HA2 0.551 4.511 3.960 0.000 0.000 0.297 159 G HA3 0.551 4.511 3.960 0.000 0.000 0.297 159 G C -2.166 172.349 174.900 -0.641 0.000 1.313 159 G CA -0.446 43.797 45.100 -1.428 0.000 0.830 159 G HN 0.210 nan 8.290 nan 0.000 0.506 160 I N -0.632 119.751 120.570 -0.311 0.000 2.656 160 I HA 0.771 4.941 4.170 0.000 0.000 0.292 160 I C 0.063 176.197 176.117 0.029 0.000 1.144 160 I CA -1.030 60.259 61.300 -0.017 0.000 1.038 160 I CB 1.725 39.837 38.000 0.186 0.000 1.244 160 I HN 0.972 nan 8.210 nan 0.000 0.420 161 R N 5.132 125.665 120.500 0.055 0.000 2.198 161 R HA 0.476 4.816 4.340 0.000 0.000 0.339 161 R C -0.615 175.785 176.300 0.167 0.000 1.020 161 R CA -0.554 55.584 56.100 0.063 0.000 0.864 161 R CB 0.796 31.094 30.300 -0.002 0.000 1.105 161 R HN 0.633 nan 8.270 nan 0.000 0.463 162 E N 2.224 122.469 120.200 0.074 0.000 2.046 162 E HA 0.426 4.776 4.350 0.000 0.000 0.279 162 E C -0.220 176.399 176.600 0.033 0.000 0.989 162 E CA -0.165 56.306 56.400 0.120 0.000 0.798 162 E CB 1.562 31.442 29.700 0.300 0.000 1.086 162 E HN 0.672 nan 8.360 nan 0.000 0.399 163 A N 3.054 125.912 122.820 0.064 0.000 2.500 163 A HA 0.032 4.352 4.320 0.000 0.000 0.267 163 A C 1.582 179.164 177.584 -0.003 0.000 1.290 163 A CA 0.329 52.384 52.037 0.030 0.000 0.928 163 A CB -0.227 18.842 19.000 0.116 0.000 1.066 163 A HN 0.547 nan 8.150 nan 0.000 0.516 164 T N -3.749 110.818 114.554 0.021 0.000 2.915 164 T HA 0.193 4.543 4.350 0.000 0.000 0.269 164 T C 1.742 176.445 174.700 0.005 0.000 1.071 164 T CA 1.385 63.492 62.100 0.013 0.000 1.132 164 T CB -0.435 68.454 68.868 0.034 0.000 0.878 164 T HN 1.608 nan 8.240 nan 0.000 0.479 165 G N 1.585 110.397 108.800 0.021 0.000 2.184 165 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 165 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 165 G C 0.066 174.992 174.900 0.043 0.000 0.975 165 G CA 0.150 45.261 45.100 0.018 0.000 0.642 165 G HN 0.807 nan 8.290 nan 0.000 0.536 166 N N 0.659 119.393 118.700 0.057 0.000 2.469 166 N HA 0.441 5.181 4.740 0.000 0.000 0.239 166 N C 1.534 177.079 175.510 0.058 0.000 1.053 166 N CA -0.396 52.681 53.050 0.044 0.000 0.937 166 N CB 0.464 38.970 38.487 0.031 0.000 1.163 166 N HN 0.233 nan 8.380 nan 0.000 0.509 167 L N 1.916 123.159 121.223 0.034 0.000 2.395 167 L HA -0.059 4.281 4.340 0.000 0.000 0.218 167 L C 2.134 178.968 176.870 -0.061 0.000 1.130 167 L CA 0.895 55.736 54.840 0.001 0.000 0.826 167 L CB -0.420 41.633 42.059 -0.011 0.000 0.941 167 L HN 0.580 nan 8.230 nan 0.000 0.451 168 T N -3.273 111.258 114.554 -0.038 0.000 2.929 168 T HA -0.147 4.203 4.350 0.000 0.000 0.271 168 T C 1.989 176.657 174.700 -0.053 0.000 1.085 168 T CA 0.499 62.570 62.100 -0.049 0.000 1.125 168 T CB -0.212 68.638 68.868 -0.030 0.000 0.874 168 T HN 0.194 nan 8.240 nan 0.000 0.494 169 R N 0.928 121.410 120.500 -0.030 0.000 2.152 169 R HA 0.056 4.396 4.340 0.000 0.000 0.232 169 R C 2.497 178.757 176.300 -0.066 0.000 1.117 169 R CA 0.777 56.870 56.100 -0.010 0.000 0.981 169 R CB -1.286 29.051 30.300 0.061 0.000 0.870 169 R HN 0.430 nan 8.270 nan 0.000 0.451 170 V N 2.175 121.968 119.914 -0.201 0.000 2.231 170 V HA -0.268 3.852 4.120 0.000 0.000 0.248 170 V C 1.953 177.932 176.094 -0.191 0.000 1.054 170 V CA 1.960 64.043 62.300 -0.362 0.000 1.015 170 V CB -0.459 30.976 31.823 -0.647 0.000 0.638 170 V HN 0.355 nan 8.190 nan 0.000 0.444 171 N N -0.656 117.952 118.700 -0.154 0.000 2.416 171 N HA -0.072 4.668 4.740 0.000 0.000 0.177 171 N C 1.923 177.397 175.510 -0.061 0.000 1.036 171 N CA 0.640 53.630 53.050 -0.099 0.000 0.901 171 N CB 0.004 38.434 38.487 -0.096 0.000 0.976 171 N HN 0.615 nan 8.380 nan 0.000 0.444 172 Q N 0.600 120.368 119.800 -0.053 0.000 2.124 172 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 172 Q C 1.936 177.920 176.000 -0.026 0.000 0.977 172 Q CA 0.981 56.764 55.803 -0.034 0.000 0.850 172 Q CB 0.077 28.800 28.738 -0.024 0.000 0.901 172 Q HN 0.372 nan 8.270 nan 0.000 0.429 173 I N 0.528 121.089 120.570 -0.015 0.000 2.233 173 I HA -0.242 3.928 4.170 0.000 0.000 0.243 173 I C 2.456 178.571 176.117 -0.003 0.000 1.093 173 I CA 0.953 62.254 61.300 0.003 0.000 1.380 173 I CB -0.185 37.858 38.000 0.071 0.000 1.067 173 I HN 0.095 nan 8.210 nan 0.000 0.413 174 K N 1.050 121.455 120.400 0.009 0.000 2.074 174 K HA -0.234 4.086 4.320 0.000 0.000 0.209 174 K C 1.952 178.552 176.600 0.000 0.000 1.048 174 K CA 1.546 57.849 56.287 0.026 0.000 0.926 174 K CB 0.000 32.502 32.500 0.003 0.000 0.713 174 K HN 0.174 nan 8.250 nan 0.000 0.444 175 E N 0.226 120.414 120.200 -0.020 0.000 2.265 175 E HA -0.160 4.190 4.350 0.000 0.000 0.196 175 E C 1.506 178.084 176.600 -0.036 0.000 0.996 175 E CA 0.749 57.134 56.400 -0.025 0.000 0.832 175 E CB 0.091 29.773 29.700 -0.029 0.000 0.756 175 E HN 0.265 nan 8.360 nan 0.000 0.491 176 L N -0.364 120.826 121.223 -0.054 0.000 2.616 176 L HA 0.080 4.420 4.340 0.000 0.000 0.229 176 L C 0.707 177.504 176.870 -0.121 0.000 1.110 176 L CA 0.159 54.951 54.840 -0.079 0.000 0.884 176 L CB 0.328 42.336 42.059 -0.085 0.000 1.115 176 L HN -0.153 nan 8.230 nan 0.000 0.481 177 V N -4.167 115.672 119.914 -0.124 0.000 3.074 177 V HA 0.790 4.910 4.120 0.000 0.000 0.314 177 V C 0.253 176.313 176.094 -0.057 0.000 1.117 177 V CA -0.770 61.415 62.300 -0.192 0.000 1.014 177 V CB 1.456 33.019 31.823 -0.432 0.000 1.057 177 V HN 0.155 nan 8.190 nan 0.000 0.438 178 S N -0.056 115.629 115.700 -0.025 0.000 2.600 178 S HA 0.398 4.868 4.470 0.000 0.000 0.265 178 S C 1.068 175.725 174.600 0.095 0.000 1.325 178 S CA 0.503 58.724 58.200 0.036 0.000 1.002 178 S CB 0.667 63.890 63.200 0.039 0.000 0.921 178 S HN 1.611 nan 8.310 nan 0.000 0.554 179 D N 0.235 120.682 120.400 0.079 0.000 2.263 179 D HA -0.058 4.583 4.640 0.000 0.000 0.208 179 D C 1.086 177.442 176.300 0.093 0.000 0.971 179 D CA 1.298 55.356 54.000 0.097 0.000 0.867 179 D CB -1.012 39.831 40.800 0.072 0.000 0.929 179 D HN 0.881 nan 8.370 nan 0.000 0.492 180 D N -2.197 118.249 120.400 0.077 0.000 2.339 180 D HA 0.137 4.777 4.640 0.000 0.000 0.217 180 D C 0.291 176.610 176.300 0.031 0.000 1.050 180 D CA -0.677 53.340 54.000 0.027 0.000 0.856 180 D CB -0.585 40.227 40.800 0.020 0.000 0.922 180 D HN 0.436 nan 8.370 nan 0.000 0.518 181 F N 1.669 121.592 119.950 -0.045 0.000 2.504 181 F HA 0.226 4.753 4.527 0.000 0.000 0.369 181 F C 0.024 175.795 175.800 -0.047 0.000 1.082 181 F CA -0.753 57.224 58.000 -0.040 0.000 1.216 181 F CB 0.727 39.727 39.000 -0.001 0.000 1.108 181 F HN -0.262 nan 8.300 nan 0.000 0.554 182 V N 7.326 126.929 119.914 -0.518 0.000 2.498 182 V HA 0.169 4.289 4.120 0.000 0.000 0.279 182 V C -0.286 175.762 176.094 -0.077 0.000 1.048 182 V CA -0.648 61.464 62.300 -0.313 0.000 0.967 182 V CB 0.978 32.629 31.823 -0.287 0.000 0.988 182 V HN 0.387 nan 8.190 nan 0.000 0.473 183 L N 6.793 128.266 121.223 0.415 0.000 2.294 183 L HA 0.580 4.920 4.340 0.000 0.000 0.283 183 L C -0.313 176.837 176.870 0.466 0.000 1.015 183 L CA -0.103 54.994 54.840 0.428 0.000 0.831 183 L CB 1.089 43.388 42.059 0.400 0.000 1.217 183 L HN 0.468 nan 8.230 nan 0.000 0.420 184 L N 1.496 122.861 121.223 0.237 0.000 2.346 184 L HA 0.544 4.884 4.340 0.000 0.000 0.276 184 L C 0.487 177.022 176.870 -0.558 0.000 1.006 184 L CA -0.525 54.294 54.840 -0.036 0.000 0.817 184 L CB 2.162 44.190 42.059 -0.051 0.000 1.272 184 L HN 0.569 nan 8.230 nan 0.000 0.421 185 S N 1.060 116.155 115.700 -1.007 0.000 2.565 185 S HA 0.381 4.851 4.470 0.000 0.000 0.276 185 S C 0.796 175.103 174.600 -0.489 0.000 1.326 185 S CA -0.019 57.430 58.200 -1.251 0.000 1.045 185 S CB 1.101 63.706 63.200 -0.991 0.000 0.918 185 S HN 0.805 nan 8.310 nan 0.000 0.505 186 G N 2.300 110.910 108.800 -0.317 0.000 3.690 186 G HA2 0.252 4.212 3.960 0.000 0.000 0.283 186 G HA3 0.252 4.212 3.960 0.000 0.000 0.283 186 G C -0.545 174.307 174.900 -0.080 0.000 1.057 186 G CA -0.340 44.702 45.100 -0.096 0.000 0.821 186 G HN 0.706 nan 8.290 nan 0.000 0.526 187 D N -0.388 119.915 120.400 -0.161 0.000 2.358 187 D HA 0.216 4.856 4.640 0.000 0.000 0.253 187 D C 0.720 176.913 176.300 -0.178 0.000 1.288 187 D CA -0.527 53.379 54.000 -0.156 0.000 0.950 187 D CB 1.002 41.721 40.800 -0.134 0.000 1.197 187 D HN -0.144 nan 8.370 nan 0.000 0.550 188 D N 2.471 122.777 120.400 -0.157 0.000 2.133 188 D HA -0.224 4.416 4.640 0.000 0.000 0.192 188 D C 1.751 177.746 176.300 -0.509 0.000 1.001 188 D CA 1.402 55.228 54.000 -0.289 0.000 0.844 188 D CB 0.199 40.948 40.800 -0.085 0.000 0.944 188 D HN 0.561 nan 8.370 nan 0.000 0.447 189 A N 0.591 123.259 122.820 -0.252 0.000 2.015 189 A HA -0.113 4.207 4.320 0.000 0.000 0.219 189 A C 2.135 179.671 177.584 -0.081 0.000 1.163 189 A CA 1.856 53.823 52.037 -0.116 0.000 0.646 189 A CB -0.128 18.873 19.000 0.001 0.000 0.806 189 A HN 0.307 nan 8.150 nan 0.000 0.448 190 S N -1.695 113.953 115.700 -0.087 0.000 2.554 190 S HA 0.529 4.999 4.470 0.000 0.000 0.226 190 S C 1.604 176.211 174.600 0.013 0.000 0.980 190 S CA 0.597 58.788 58.200 -0.015 0.000 0.939 190 S CB 0.164 63.374 63.200 0.016 0.000 0.832 190 S HN 0.670 nan 8.310 nan 0.000 0.486 191 A N 2.125 124.902 122.820 -0.071 0.000 1.902 191 A HA 0.057 4.377 4.320 0.000 0.000 0.217 191 A C 2.073 179.698 177.584 0.069 0.000 1.181 191 A CA 1.542 53.550 52.037 -0.048 0.000 0.623 191 A CB -0.758 18.158 19.000 -0.140 0.000 0.818 191 A HN 0.537 nan 8.150 nan 0.000 0.443 192 L N 0.000 121.256 121.223 0.055 0.000 2.056 192 L HA -0.123 4.217 4.340 0.000 0.000 0.207 192 L C 1.603 178.522 176.870 0.082 0.000 1.078 192 L CA 2.371 57.273 54.840 0.103 0.000 0.749 192 L CB -0.655 41.476 42.059 0.120 0.000 0.901 192 L HN 0.313 nan 8.230 nan 0.000 0.433 193 D N -0.731 119.702 120.400 0.055 0.000 2.123 193 D HA -0.274 4.366 4.640 0.000 0.000 0.196 193 D C 2.044 178.356 176.300 0.021 0.000 0.992 193 D CA 1.705 55.709 54.000 0.006 0.000 0.833 193 D CB -0.410 40.397 40.800 0.012 0.000 0.954 193 D HN 0.424 nan 8.370 nan 0.000 0.455 194 F N 0.798 120.711 119.950 -0.061 0.000 2.095 194 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 194 F C 2.464 178.225 175.800 -0.065 0.000 1.104 194 F CA 1.428 59.395 58.000 -0.055 0.000 1.232 194 F CB -0.106 38.874 39.000 -0.035 0.000 0.987 194 F HN -0.140 nan 8.300 nan 0.000 0.475 195 M N -0.323 119.435 119.600 0.264 0.000 2.117 195 M HA -0.261 4.219 4.480 0.000 0.000 0.262 195 M C 2.321 178.636 176.300 0.025 0.000 1.065 195 M CA 1.894 57.292 55.300 0.164 0.000 1.114 195 M CB -0.654 32.072 32.600 0.210 0.000 1.361 195 M HN 0.281 nan 8.290 nan 0.000 0.408 196 Q N 0.894 120.616 119.800 -0.131 0.000 2.181 196 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 196 Q C 1.723 177.468 176.000 -0.424 0.000 0.980 196 Q CA 1.251 56.681 55.803 -0.622 0.000 0.862 196 Q CB -0.077 28.169 28.738 -0.820 0.000 0.905 196 Q HN 0.530 nan 8.270 nan 0.000 0.429 197 L N -1.590 119.463 121.223 -0.282 0.000 2.552 197 L HA 0.110 4.450 4.340 0.000 0.000 0.227 197 L C 1.272 177.998 176.870 -0.240 0.000 1.146 197 L CA 0.699 55.385 54.840 -0.258 0.000 0.858 197 L CB 0.278 42.175 42.059 -0.269 0.000 0.969 197 L HN 0.541 nan 8.230 nan 0.000 0.451 198 G N -1.314 107.348 108.800 -0.231 0.000 2.613 198 G HA2 -0.140 3.820 3.960 0.000 0.000 0.199 198 G HA3 -0.140 3.820 3.960 0.000 0.000 0.199 198 G C 0.554 175.236 174.900 -0.364 0.000 0.991 198 G CA -0.422 44.541 45.100 -0.229 0.000 0.756 198 G HN 0.388 nan 8.290 nan 0.000 0.515 199 G N -0.686 107.936 108.800 -0.295 0.000 2.614 199 G HA2 0.439 4.399 3.960 0.000 0.000 0.239 199 G HA3 0.439 4.399 3.960 0.000 0.000 0.239 199 G C 0.328 175.155 174.900 -0.122 0.000 1.240 199 G CA 0.258 45.309 45.100 -0.082 0.000 0.842 199 G HN 0.421 nan 8.290 nan 0.000 0.584 200 H N -0.412 118.791 119.070 0.221 0.000 2.740 200 H HA 0.400 4.956 4.556 0.000 0.000 0.265 200 H C 1.271 176.665 175.328 0.110 0.000 0.978 200 H CA 0.667 56.796 56.048 0.135 0.000 1.198 200 H CB 1.067 30.888 29.762 0.098 0.000 1.467 200 H HN 0.847 nan 8.280 nan 0.000 0.511 201 G N -0.466 108.456 108.800 0.203 0.000 2.325 201 G HA2 0.344 4.304 3.960 0.000 0.000 0.295 201 G HA3 0.344 4.304 3.960 0.000 0.000 0.295 201 G C -1.959 172.952 174.900 0.019 0.000 1.274 201 G CA -0.068 45.096 45.100 0.106 0.000 0.857 201 G HN 0.127 nan 8.290 nan 0.000 0.499 202 V N -0.079 119.820 119.914 -0.024 0.000 2.888 202 V HA 0.709 4.830 4.120 0.000 0.000 0.309 202 V C -1.023 175.023 176.094 -0.080 0.000 1.114 202 V CA -0.956 61.285 62.300 -0.097 0.000 0.940 202 V CB 1.699 33.472 31.823 -0.085 0.000 1.021 202 V HN 0.741 nan 8.190 nan 0.000 0.426 203 I N 5.594 126.095 120.570 -0.115 0.000 2.291 203 I HA 0.412 4.582 4.170 0.000 0.000 0.290 203 I C 0.224 176.300 176.117 -0.068 0.000 1.050 203 I CA 0.184 61.422 61.300 -0.104 0.000 1.245 203 I CB 1.452 39.355 38.000 -0.162 0.000 1.405 203 I HN 0.651 nan 8.210 nan 0.000 0.478 204 S N 4.742 120.424 115.700 -0.030 0.000 2.482 204 S HA 0.415 4.885 4.470 0.000 0.000 0.303 204 S C 0.709 175.347 174.600 0.063 0.000 1.091 204 S CA -0.690 57.526 58.200 0.027 0.000 1.057 204 S CB 1.854 65.082 63.200 0.047 0.000 1.031 204 S HN 0.364 nan 8.310 nan 0.000 0.485 205 V N 4.501 124.490 119.914 0.125 0.000 2.379 205 V HA -0.055 4.065 4.120 0.000 0.000 0.243 205 V C 2.499 178.662 176.094 0.116 0.000 1.035 205 V CA 2.108 64.475 62.300 0.112 0.000 1.035 205 V CB -1.123 30.781 31.823 0.134 0.000 0.673 205 V HN 0.958 nan 8.190 nan 0.000 0.457 206 T N 1.111 115.775 114.554 0.185 0.000 2.778 206 T HA -0.236 4.114 4.350 0.000 0.000 0.269 206 T C 1.959 176.764 174.700 0.175 0.000 1.050 206 T CA 1.625 63.843 62.100 0.198 0.000 1.137 206 T CB -0.475 68.596 68.868 0.338 0.000 0.860 206 T HN 0.552 nan 8.240 nan 0.000 0.468 207 A N 2.030 124.954 122.820 0.174 0.000 2.125 207 A HA -0.134 4.187 4.320 0.000 0.000 0.219 207 A C 2.215 179.993 177.584 0.322 0.000 1.156 207 A CA 1.038 53.195 52.037 0.200 0.000 0.671 207 A CB -0.566 18.520 19.000 0.144 0.000 0.794 207 A HN 0.445 nan 8.150 nan 0.000 0.459 208 N N -0.077 118.776 118.700 0.255 0.000 2.205 208 N HA -0.150 4.590 4.740 0.000 0.000 0.186 208 N C 1.481 177.139 175.510 0.248 0.000 1.015 208 N CA 2.178 55.405 53.050 0.294 0.000 0.862 208 N CB 0.012 38.582 38.487 0.139 0.000 0.986 208 N HN 0.627 nan 8.380 nan 0.000 0.429 209 V N -4.641 115.380 119.914 0.178 0.000 3.451 209 V HA 0.586 4.706 4.120 0.000 0.000 0.288 209 V C 0.611 176.797 176.094 0.153 0.000 1.502 209 V CA 0.178 62.529 62.300 0.084 0.000 1.026 209 V CB 0.540 32.366 31.823 0.006 0.000 0.840 209 V HN 0.065 nan 8.190 nan 0.000 0.437 210 A N 0.218 123.151 122.820 0.189 0.000 2.959 210 A HA 0.883 5.203 4.320 0.000 0.000 0.280 210 A C 1.437 179.101 177.584 0.134 0.000 0.953 210 A CA 0.490 52.615 52.037 0.148 0.000 1.047 210 A CB 0.327 19.384 19.000 0.096 0.000 1.147 210 A HN 0.763 nan 8.150 nan 0.000 0.489 211 A N 0.720 123.620 122.820 0.134 0.000 1.902 211 A HA -0.167 4.153 4.320 0.000 0.000 0.217 211 A C 2.120 179.678 177.584 -0.043 0.000 1.181 211 A CA 1.827 53.862 52.037 -0.004 0.000 0.623 211 A CB -0.372 18.423 19.000 -0.342 0.000 0.818 211 A HN 0.642 nan 8.150 nan 0.000 0.443 212 R N -0.617 119.841 120.500 -0.070 0.000 2.066 212 R HA -0.144 4.196 4.340 0.000 0.000 0.232 212 R C 1.514 177.814 176.300 0.001 0.000 1.131 212 R CA 1.712 57.783 56.100 -0.049 0.000 0.955 212 R CB -0.358 29.913 30.300 -0.050 0.000 0.851 212 R HN 0.400 nan 8.270 nan 0.000 0.432 213 D N 0.192 120.607 120.400 0.026 0.000 2.117 213 D HA -0.176 4.464 4.640 0.000 0.000 0.197 213 D C 1.931 178.268 176.300 0.061 0.000 0.987 213 D CA 1.175 55.200 54.000 0.043 0.000 0.829 213 D CB -0.041 40.788 40.800 0.050 0.000 0.961 213 D HN 0.211 nan 8.370 nan 0.000 0.460 214 M N 0.547 120.191 119.600 0.074 0.000 2.067 214 M HA -0.097 4.383 4.480 0.000 0.000 0.260 214 M C 2.353 178.691 176.300 0.063 0.000 1.069 214 M CA 0.954 56.309 55.300 0.091 0.000 1.117 214 M CB -1.210 31.456 32.600 0.109 0.000 1.334 214 M HN -0.032 nan 8.290 nan 0.000 0.407 215 A N -0.306 122.537 122.820 0.037 0.000 1.892 215 A HA -0.267 4.053 4.320 0.000 0.000 0.218 215 A C 2.114 179.713 177.584 0.025 0.000 1.188 215 A CA 2.300 54.348 52.037 0.020 0.000 0.631 215 A CB -0.873 18.123 19.000 -0.006 0.000 0.822 215 A HN 0.535 nan 8.150 nan 0.000 0.447 216 Q N -0.644 119.171 119.800 0.025 0.000 2.084 216 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 216 Q C 2.069 178.097 176.000 0.047 0.000 0.978 216 Q CA 2.180 58.001 55.803 0.029 0.000 0.844 216 Q CB -0.404 28.349 28.738 0.024 0.000 0.898 216 Q HN 0.667 nan 8.270 nan 0.000 0.426 217 M N -0.880 118.758 119.600 0.062 0.000 2.108 217 M HA -0.223 4.257 4.480 0.000 0.000 0.261 217 M C 1.880 178.230 176.300 0.083 0.000 1.066 217 M CA 1.891 57.241 55.300 0.083 0.000 1.107 217 M CB -0.267 32.398 32.600 0.109 0.000 1.356 217 M HN 0.443 nan 8.290 nan 0.000 0.406 218 C N 0.257 119.601 119.300 0.073 0.000 2.440 218 C HA -0.123 4.337 4.460 0.000 0.000 0.278 218 C C 2.686 177.707 174.990 0.051 0.000 1.295 218 C CA 1.148 60.208 59.018 0.070 0.000 1.738 218 C CB -1.034 26.742 27.740 0.060 0.000 1.987 218 C HN 0.597 nan 8.230 nan 0.000 0.492 219 K N 0.700 121.122 120.400 0.036 0.000 2.025 219 K HA -0.084 4.237 4.320 0.000 0.000 0.207 219 K C 1.923 178.525 176.600 0.004 0.000 1.049 219 K CA 1.233 57.532 56.287 0.019 0.000 0.933 219 K CB -0.236 32.275 32.500 0.019 0.000 0.714 219 K HN 0.424 nan 8.250 nan 0.000 0.438 220 L N 0.618 121.856 121.223 0.025 0.000 2.042 220 L HA -0.203 4.137 4.340 0.000 0.000 0.210 220 L C 2.635 179.434 176.870 -0.119 0.000 1.076 220 L CA 1.382 56.234 54.840 0.020 0.000 0.749 220 L CB -0.576 41.525 42.059 0.070 0.000 0.893 220 L HN 0.302 nan 8.230 nan 0.000 0.432 221 A N -0.031 122.767 122.820 -0.038 0.000 1.902 221 A HA -0.186 4.134 4.320 0.000 0.000 0.217 221 A C 2.509 180.040 177.584 -0.089 0.000 1.181 221 A CA 1.783 53.814 52.037 -0.009 0.000 0.623 221 A CB -0.757 18.373 19.000 0.217 0.000 0.818 221 A HN 0.411 nan 8.150 nan 0.000 0.443 222 A N -0.342 122.454 122.820 -0.040 0.000 2.019 222 A HA -0.120 4.200 4.320 0.000 0.000 0.219 222 A C 1.758 179.255 177.584 -0.144 0.000 1.164 222 A CA 1.534 53.551 52.037 -0.032 0.000 0.644 222 A CB -0.400 18.607 19.000 0.012 0.000 0.805 222 A HN 0.650 nan 8.150 nan 0.000 0.449 223 E N -1.648 118.387 120.200 -0.275 0.000 2.489 223 E HA 0.280 4.630 4.350 0.000 0.000 0.193 223 E C 1.099 177.238 176.600 -0.769 0.000 1.057 223 E CA 0.267 56.403 56.400 -0.440 0.000 0.866 223 E CB -0.000 29.445 29.700 -0.424 0.000 0.916 223 E HN 0.707 nan 8.360 nan 0.000 0.500 224 G N 1.778 110.082 108.800 -0.826 0.000 2.157 224 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 224 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 224 G C -0.013 174.158 174.900 -1.214 0.000 0.979 224 G CA -0.150 44.264 45.100 -1.143 0.000 0.650 224 G HN 0.347 nan 8.290 nan 0.000 0.529 225 H N 0.323 118.990 119.070 -0.672 0.000 2.799 225 H HA 0.426 4.982 4.556 0.000 0.000 0.225 225 H C 1.341 176.507 175.328 -0.269 0.000 1.904 225 H CA -0.986 54.851 56.048 -0.351 0.000 1.344 225 H CB -0.851 28.805 29.762 -0.178 0.000 1.744 225 H HN 0.423 nan 8.280 nan 0.000 0.542 226 F N 0.600 120.610 119.950 0.100 0.000 2.234 226 F HA -0.109 4.418 4.527 0.000 0.000 0.299 226 F C 2.510 178.352 175.800 0.070 0.000 1.087 226 F CA 0.780 58.820 58.000 0.067 0.000 1.340 226 F CB 0.008 39.032 39.000 0.040 0.000 1.031 226 F HN 0.454 nan 8.300 nan 0.000 0.500 227 A N 0.236 123.187 122.820 0.219 0.000 1.898 227 A HA -0.163 4.157 4.320 0.000 0.000 0.216 227 A C 1.957 179.605 177.584 0.106 0.000 1.181 227 A CA 1.644 53.766 52.037 0.142 0.000 0.620 227 A CB -0.593 18.471 19.000 0.105 0.000 0.819 227 A HN 0.300 nan 8.150 nan 0.000 0.442 228 E N 0.194 120.448 120.200 0.090 0.000 2.051 228 E HA -0.034 4.317 4.350 0.000 0.000 0.192 228 E C 2.236 178.884 176.600 0.081 0.000 0.991 228 E CA 1.358 57.795 56.400 0.062 0.000 0.799 228 E CB -0.454 29.265 29.700 0.033 0.000 0.748 228 E HN 0.568 nan 8.360 nan 0.000 0.449 229 A N 0.760 123.645 122.820 0.108 0.000 1.933 229 A HA -0.209 4.111 4.320 0.000 0.000 0.218 229 A C 2.142 179.804 177.584 0.131 0.000 1.175 229 A CA 1.793 53.903 52.037 0.123 0.000 0.628 229 A CB -0.456 18.637 19.000 0.155 0.000 0.814 229 A HN 0.105 nan 8.150 nan 0.000 0.444 230 R N -0.578 120.006 120.500 0.140 0.000 2.148 230 R HA -0.050 4.290 4.340 0.000 0.000 0.227 230 R C 1.830 178.192 176.300 0.103 0.000 1.103 230 R CA 1.322 57.498 56.100 0.127 0.000 0.983 230 R CB -0.360 30.014 30.300 0.122 0.000 0.874 230 R HN 0.309 nan 8.270 nan 0.000 0.451 231 V N 0.860 120.826 119.914 0.087 0.000 2.295 231 V HA -0.276 3.844 4.120 0.000 0.000 0.246 231 V C 2.183 178.319 176.094 0.070 0.000 1.049 231 V CA 1.982 64.323 62.300 0.068 0.000 1.024 231 V CB -0.336 31.515 31.823 0.048 0.000 0.648 231 V HN 0.325 nan 8.190 nan 0.000 0.447 232 I N 0.265 120.879 120.570 0.074 0.000 2.179 232 I HA -0.275 3.895 4.170 0.000 0.000 0.242 232 I C 2.470 178.643 176.117 0.094 0.000 1.088 232 I CA 1.952 63.296 61.300 0.073 0.000 1.357 232 I CB -0.620 37.424 38.000 0.075 0.000 1.051 232 I HN 0.406 nan 8.210 nan 0.000 0.409 233 N N 0.418 119.194 118.700 0.126 0.000 2.149 233 N HA -0.224 4.516 4.740 0.000 0.000 0.188 233 N C 1.927 177.519 175.510 0.137 0.000 1.019 233 N CA 1.108 54.262 53.050 0.173 0.000 0.857 233 N CB 0.126 38.728 38.487 0.191 0.000 0.997 233 N HN 0.364 nan 8.380 nan 0.000 0.426 234 Q N 0.829 120.700 119.800 0.120 0.000 2.119 234 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 234 Q C 2.051 178.155 176.000 0.174 0.000 0.972 234 Q CA 1.131 57.010 55.803 0.126 0.000 0.847 234 Q CB -0.253 28.554 28.738 0.115 0.000 0.903 234 Q HN 0.607 nan 8.270 nan 0.000 0.433 235 R N -0.099 120.487 120.500 0.143 0.000 2.189 235 R HA -0.001 4.339 4.340 0.000 0.000 0.218 235 R C 1.814 178.213 176.300 0.166 0.000 1.074 235 R CA 0.833 57.041 56.100 0.179 0.000 0.991 235 R CB -0.288 30.031 30.300 0.032 0.000 0.883 235 R HN 0.166 nan 8.270 nan 0.000 0.457 236 L N 0.023 121.248 121.223 0.003 0.000 2.509 236 L HA 0.136 4.476 4.340 0.000 0.000 0.222 236 L C 2.251 178.858 176.870 -0.438 0.000 1.123 236 L CA -0.099 54.605 54.840 -0.226 0.000 0.856 236 L CB -0.161 41.694 42.059 -0.340 0.000 0.985 236 L HN 0.190 nan 8.230 nan 0.000 0.456 237 M N 1.231 120.724 119.600 -0.178 0.000 2.108 237 M HA -0.096 4.384 4.480 0.000 0.000 0.261 237 M C -0.723 175.544 176.300 -0.055 0.000 1.066 237 M CA 2.172 57.446 55.300 -0.042 0.000 1.107 237 M CB -1.106 31.532 32.600 0.064 0.000 1.356 237 M HN -0.085 nan 8.290 nan 0.000 0.406 238 P HA -0.150 nan 4.420 nan 0.000 0.215 238 P C 1.768 179.054 177.300 -0.025 0.000 1.153 238 P CA 1.379 64.408 63.100 -0.118 0.000 0.853 238 P CB -0.206 31.343 31.700 -0.252 0.000 0.788 239 L N -1.725 119.470 121.223 -0.046 0.000 2.012 239 L HA -0.235 4.106 4.340 0.000 0.000 0.210 239 L C 2.634 179.577 176.870 0.122 0.000 1.073 239 L CA 1.529 56.372 54.840 0.006 0.000 0.748 239 L CB -1.090 40.949 42.059 -0.033 0.000 0.891 239 L HN 0.147 nan 8.230 nan 0.000 0.431 240 H N -0.131 119.017 119.070 0.129 0.000 2.353 240 H HA -0.158 4.398 4.556 0.000 0.000 0.298 240 H C 2.047 177.530 175.328 0.259 0.000 1.103 240 H CA 1.815 57.975 56.048 0.187 0.000 1.293 240 H CB -0.552 29.282 29.762 0.119 0.000 1.372 240 H HN 0.495 nan 8.280 nan 0.000 0.501 241 N N 0.158 119.033 118.700 0.292 0.000 2.148 241 N HA -0.078 4.662 4.740 0.000 0.000 0.186 241 N C 1.711 177.377 175.510 0.260 0.000 1.031 241 N CA 0.530 53.719 53.050 0.231 0.000 0.848 241 N CB 0.241 38.798 38.487 0.118 0.000 1.005 241 N HN 0.034 nan 8.380 nan 0.000 0.427 242 K N 1.069 121.563 120.400 0.156 0.000 2.366 242 K HA 0.083 4.403 4.320 0.000 0.000 0.198 242 K C 1.511 178.146 176.600 0.058 0.000 1.044 242 K CA 0.341 56.685 56.287 0.096 0.000 0.973 242 K CB -0.259 32.268 32.500 0.045 0.000 0.767 242 K HN 0.299 nan 8.250 nan 0.000 0.475 243 L N -0.029 121.214 121.223 0.033 0.000 2.633 243 L HA -0.052 4.288 4.340 0.000 0.000 0.235 243 L C 0.598 177.137 176.870 -0.551 0.000 1.163 243 L CA 0.723 55.429 54.840 -0.224 0.000 0.859 243 L CB -0.286 41.603 42.059 -0.282 0.000 0.973 243 L HN 0.015 nan 8.230 nan 0.000 0.451 244 F N -3.113 116.865 119.950 0.047 0.000 2.698 244 F HA 0.134 4.661 4.527 0.000 0.000 0.304 244 F C 1.511 177.323 175.800 0.021 0.000 1.108 244 F CA -0.129 57.892 58.000 0.035 0.000 1.263 244 F CB -0.122 38.900 39.000 0.037 0.000 1.013 244 F HN -0.283 nan 8.300 nan 0.000 0.532 245 V N 0.047 120.025 119.914 0.107 0.000 2.407 245 V HA -0.137 3.983 4.120 0.000 0.000 0.248 245 V C 0.900 177.015 176.094 0.035 0.000 1.055 245 V CA 1.938 64.274 62.300 0.060 0.000 1.049 245 V CB -0.044 31.789 31.823 0.016 0.000 0.662 245 V HN 0.287 nan 8.190 nan 0.000 0.455 246 E N -0.618 119.591 120.200 0.015 0.000 2.339 246 E HA 0.401 4.751 4.350 0.000 0.000 0.262 246 E C -2.697 173.918 176.600 0.025 0.000 0.934 246 E CA -2.492 53.914 56.400 0.009 0.000 0.802 246 E CB 1.459 31.144 29.700 -0.025 0.000 1.275 246 E HN 0.087 nan 8.360 nan 0.000 0.427 247 P HA -0.101 nan 4.420 nan 0.000 0.263 247 P C -0.653 176.660 177.300 0.022 0.000 1.195 247 P CA 0.324 63.456 63.100 0.053 0.000 0.762 247 P CB 0.235 31.959 31.700 0.040 0.000 0.799 248 N N 5.207 123.931 118.700 0.039 0.000 2.412 248 N HA -0.018 4.722 4.740 0.000 0.000 0.254 248 N C -1.541 173.973 175.510 0.007 0.000 1.232 248 N CA -0.881 52.144 53.050 -0.040 0.000 0.880 248 N CB 0.526 39.017 38.487 0.008 0.000 1.076 248 N HN 0.269 nan 8.380 nan 0.000 0.458 249 P HA 0.172 nan 4.420 nan 0.000 0.259 249 P C 1.070 178.354 177.300 -0.027 0.000 1.530 249 P CA -0.025 63.048 63.100 -0.044 0.000 1.022 249 P CB 0.109 31.797 31.700 -0.020 0.000 1.514 250 I N 1.308 121.867 120.570 -0.018 0.000 2.099 250 I HA -0.165 4.005 4.170 0.000 0.000 0.239 250 I C -0.536 175.602 176.117 0.035 0.000 1.066 250 I CA 1.757 63.062 61.300 0.009 0.000 1.324 250 I CB -2.042 35.958 38.000 -0.001 0.000 1.037 250 I HN 0.062 nan 8.210 nan 0.000 0.401 251 P HA -0.137 nan 4.420 nan 0.000 0.216 251 P C 1.998 179.352 177.300 0.090 0.000 1.153 251 P CA 1.092 64.216 63.100 0.039 0.000 0.848 251 P CB 0.033 31.706 31.700 -0.047 0.000 0.787 252 V N -0.110 119.797 119.914 -0.012 0.000 2.453 252 V HA -0.197 3.923 4.120 0.000 0.000 0.247 252 V C 2.101 178.204 176.094 0.014 0.000 1.048 252 V CA 1.837 64.130 62.300 -0.012 0.000 1.049 252 V CB -0.783 30.998 31.823 -0.070 0.000 0.672 252 V HN 0.036 nan 8.190 nan 0.000 0.457 253 K N -1.362 119.055 120.400 0.029 0.000 2.097 253 K HA -0.224 4.096 4.320 0.000 0.000 0.205 253 K C 1.844 178.469 176.600 0.042 0.000 1.050 253 K CA 1.923 58.224 56.287 0.024 0.000 0.938 253 K CB -0.333 32.185 32.500 0.031 0.000 0.718 253 K HN 0.690 nan 8.250 nan 0.000 0.442 254 W N 1.597 122.869 121.300 -0.047 0.000 2.355 254 W HA -0.216 4.444 4.660 0.000 0.000 0.309 254 W C 2.128 178.620 176.519 -0.045 0.000 1.206 254 W CA 2.125 59.446 57.345 -0.041 0.000 1.284 254 W CB -0.361 29.076 29.460 -0.038 0.000 1.145 254 W HN 0.067 nan 8.180 nan 0.000 0.502 255 A N -0.208 122.617 122.820 0.008 0.000 1.883 255 A HA -0.271 4.049 4.320 0.000 0.000 0.217 255 A C 2.024 179.443 177.584 -0.275 0.000 1.186 255 A CA 2.090 54.027 52.037 -0.166 0.000 0.624 255 A CB -1.568 17.446 19.000 0.023 0.000 0.822 255 A HN 0.428 nan 8.150 nan 0.000 0.444 256 C N -0.543 118.646 119.300 -0.185 0.000 2.413 256 C HA -0.113 4.347 4.460 0.000 0.000 0.276 256 C C 2.761 177.598 174.990 -0.254 0.000 1.236 256 C CA 1.378 60.276 59.018 -0.200 0.000 1.735 256 C CB -0.873 26.791 27.740 -0.127 0.000 2.031 256 C HN 0.641 nan 8.230 nan 0.000 0.474 257 K N 1.035 121.264 120.400 -0.286 0.000 2.032 257 K HA -0.193 4.128 4.320 0.000 0.000 0.209 257 K C 1.944 178.299 176.600 -0.408 0.000 1.048 257 K CA 1.918 58.020 56.287 -0.309 0.000 0.927 257 K CB -0.429 31.893 32.500 -0.296 0.000 0.712 257 K HN 0.443 nan 8.250 nan 0.000 0.441 258 E N 0.426 120.231 120.200 -0.658 0.000 2.118 258 E HA -0.136 4.214 4.350 0.000 0.000 0.195 258 E C 1.715 178.092 176.600 -0.372 0.000 0.992 258 E CA 0.892 56.901 56.400 -0.652 0.000 0.804 258 E CB -0.074 28.975 29.700 -1.085 0.000 0.741 258 E HN 0.142 nan 8.360 nan 0.000 0.458 259 L N -0.865 120.165 121.223 -0.322 0.000 2.478 259 L HA 0.232 4.572 4.340 0.000 0.000 0.223 259 L C 1.685 178.427 176.870 -0.213 0.000 1.140 259 L CA 1.349 56.046 54.840 -0.238 0.000 0.842 259 L CB -0.441 41.472 42.059 -0.243 0.000 0.953 259 L HN 0.376 nan 8.230 nan 0.000 0.452 260 G N -1.235 107.436 108.800 -0.216 0.000 2.141 260 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 260 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 260 G C 1.112 175.909 174.900 -0.172 0.000 0.982 260 G CA 0.528 45.525 45.100 -0.171 0.000 0.662 260 G HN 0.367 nan 8.290 nan 0.000 0.527 261 L N -0.231 120.863 121.223 -0.215 0.000 2.240 261 L HA 0.291 4.631 4.340 0.000 0.000 0.211 261 L C 1.578 178.360 176.870 -0.146 0.000 1.106 261 L CA 1.487 56.193 54.840 -0.223 0.000 0.793 261 L CB 0.075 41.937 42.059 -0.328 0.000 0.927 261 L HN 0.550 nan 8.230 nan 0.000 0.446 262 V N -5.701 114.133 119.914 -0.132 0.000 2.962 262 V HA 0.705 4.825 4.120 0.000 0.000 0.313 262 V C 0.625 176.667 176.094 -0.087 0.000 1.099 262 V CA -0.390 61.856 62.300 -0.090 0.000 0.971 262 V CB 1.523 33.302 31.823 -0.073 0.000 1.028 262 V HN -0.082 nan 8.190 nan 0.000 0.430 263 A N 2.296 125.079 122.820 -0.060 0.000 1.897 263 A HA 0.308 4.628 4.320 0.000 0.000 0.215 263 A C 1.344 178.899 177.584 -0.048 0.000 1.181 263 A CA 1.733 53.739 52.037 -0.052 0.000 0.620 263 A CB -0.513 18.466 19.000 -0.034 0.000 0.821 263 A HN 1.704 nan 8.150 nan 0.000 0.443 264 T N -2.646 111.886 114.554 -0.037 0.000 2.906 264 T HA 0.467 4.817 4.350 0.000 0.000 0.295 264 T C -0.619 174.070 174.700 -0.017 0.000 1.075 264 T CA 0.028 62.114 62.100 -0.023 0.000 1.005 264 T CB 1.879 70.744 68.868 -0.005 0.000 1.136 264 T HN 0.182 nan 8.240 nan 0.000 0.498 265 D N 0.186 120.592 120.400 0.010 0.000 2.427 265 D HA 0.149 4.789 4.640 0.000 0.000 0.224 265 D C 0.177 176.505 176.300 0.047 0.000 1.157 265 D CA -0.314 53.709 54.000 0.038 0.000 0.828 265 D CB -0.584 40.282 40.800 0.110 0.000 0.974 265 D HN 0.505 nan 8.370 nan 0.000 0.498 266 T N 0.954 115.525 114.554 0.028 0.000 2.928 266 T HA 0.339 4.689 4.350 0.000 0.000 0.305 266 T C 0.322 175.034 174.700 0.019 0.000 1.035 266 T CA 0.041 62.156 62.100 0.024 0.000 1.145 266 T CB 0.711 69.588 68.868 0.016 0.000 0.963 266 T HN 0.073 nan 8.240 nan 0.000 0.545 267 L N 2.240 123.474 121.223 0.019 0.000 2.256 267 L HA 0.633 4.973 4.340 0.000 0.000 0.261 267 L C 0.420 177.297 176.870 0.011 0.000 1.022 267 L CA -1.197 53.651 54.840 0.014 0.000 0.828 267 L CB 1.313 43.381 42.059 0.015 0.000 1.374 267 L HN 0.402 nan 8.230 nan 0.000 0.436 268 R N 0.432 120.937 120.500 0.008 0.000 2.474 268 R HA 0.584 4.924 4.340 0.000 0.000 0.295 268 R C -1.022 175.281 176.300 0.005 0.000 0.980 268 R CA -0.905 55.199 56.100 0.006 0.000 0.934 268 R CB 1.082 31.385 30.300 0.005 0.000 1.101 268 R HN 0.408 nan 8.270 nan 0.000 0.469 269 L N 4.182 125.408 121.223 0.004 0.000 2.543 269 L HA -0.001 4.339 4.340 0.000 0.000 0.285 269 L C -0.887 175.984 176.870 0.001 0.000 1.236 269 L CA -0.750 54.092 54.840 0.003 0.000 0.871 269 L CB 0.304 42.365 42.059 0.003 0.000 1.121 269 L HN 0.497 nan 8.230 nan 0.000 0.501 270 P HA 0.024 nan 4.420 nan 0.000 0.253 270 P C -0.062 177.241 177.300 0.005 0.000 1.260 270 P CA 0.233 63.335 63.100 0.003 0.000 0.800 270 P CB 0.345 32.047 31.700 0.004 0.000 1.162 271 M N 1.103 120.706 119.600 0.005 0.000 2.217 271 M HA 0.177 4.657 4.480 0.000 0.000 0.354 271 M C 0.867 177.171 176.300 0.006 0.000 1.225 271 M CA 0.474 55.778 55.300 0.007 0.000 1.137 271 M CB 0.529 33.133 32.600 0.008 0.000 1.576 271 M HN -0.030 nan 8.290 nan 0.000 0.461 272 T N 1.231 115.788 114.554 0.005 0.000 2.930 272 T HA 0.771 5.121 4.350 0.000 0.000 0.290 272 T C -2.689 172.012 174.700 0.001 0.000 1.052 272 T CA -2.001 60.101 62.100 0.003 0.000 1.017 272 T CB 1.281 70.148 68.868 -0.001 0.000 1.137 272 T HN 0.308 nan 8.240 nan 0.000 0.511 273 P HA 0.206 nan 4.420 nan 0.000 0.267 273 P C 0.063 177.347 177.300 -0.027 0.000 1.200 273 P CA -0.525 62.577 63.100 0.002 0.000 0.772 273 P CB 0.251 31.954 31.700 0.005 0.000 0.855 274 I N 1.739 122.281 120.570 -0.046 0.000 2.815 274 I HA -0.028 4.143 4.170 0.000 0.000 0.291 274 I C 0.920 176.946 176.117 -0.151 0.000 1.209 274 I CA 0.316 61.541 61.300 -0.125 0.000 1.431 274 I CB 0.519 38.378 38.000 -0.235 0.000 1.351 274 I HN 0.458 nan 8.210 nan 0.000 0.585 275 T N 2.304 116.770 114.554 -0.146 0.000 2.828 275 T HA 0.127 4.477 4.350 0.000 0.000 0.290 275 T C 0.857 175.440 174.700 -0.193 0.000 1.019 275 T CA -0.618 61.403 62.100 -0.132 0.000 1.031 275 T CB 1.000 69.812 68.868 -0.093 0.000 1.001 275 T HN 0.591 nan 8.240 nan 0.000 0.531 276 D N 0.519 120.828 120.400 -0.151 0.000 2.144 276 D HA -0.101 4.539 4.640 0.000 0.000 0.199 276 D C 2.187 178.384 176.300 -0.171 0.000 0.984 276 D CA 1.468 55.371 54.000 -0.163 0.000 0.834 276 D CB -0.483 40.260 40.800 -0.096 0.000 0.955 276 D HN 0.618 nan 8.370 nan 0.000 0.465 277 S N 0.035 115.656 115.700 -0.132 0.000 2.383 277 S HA -0.075 4.396 4.470 0.000 0.000 0.227 277 S C 2.140 176.653 174.600 -0.146 0.000 1.026 277 S CA 1.687 59.820 58.200 -0.111 0.000 0.981 277 S CB -0.465 62.690 63.200 -0.075 0.000 0.818 277 S HN 0.285 nan 8.310 nan 0.000 0.472 278 G N 1.683 110.375 108.800 -0.180 0.000 2.446 278 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 278 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 278 G C 1.635 176.313 174.900 -0.370 0.000 1.168 278 G CA 0.649 45.616 45.100 -0.222 0.000 0.771 278 G HN 0.538 nan 8.290 nan 0.000 0.551 279 R N 0.902 121.059 120.500 -0.571 0.000 2.096 279 R HA -0.129 4.211 4.340 0.000 0.000 0.240 279 R C 2.711 178.709 176.300 -0.503 0.000 1.139 279 R CA 1.793 57.302 56.100 -0.985 0.000 0.952 279 R CB -0.452 29.311 30.300 -0.895 0.000 0.854 279 R HN 0.756 nan 8.270 nan 0.000 0.436 280 E N -0.070 119.978 120.200 -0.254 0.000 2.106 280 E HA -0.111 4.239 4.350 0.000 0.000 0.192 280 E C 1.543 178.109 176.600 -0.058 0.000 0.984 280 E CA 1.495 57.834 56.400 -0.101 0.000 0.806 280 E CB -0.308 29.352 29.700 -0.066 0.000 0.750 280 E HN 0.096 nan 8.360 nan 0.000 0.458 281 T N 1.054 115.559 114.554 -0.081 0.000 2.746 281 T HA -0.096 4.254 4.350 0.000 0.000 0.267 281 T C 2.042 176.737 174.700 -0.008 0.000 1.039 281 T CA 1.450 63.526 62.100 -0.040 0.000 1.142 281 T CB -0.156 68.683 68.868 -0.048 0.000 0.866 281 T HN 0.041 nan 8.240 nan 0.000 0.444 282 V N 1.069 120.970 119.914 -0.022 0.000 2.379 282 V HA -0.076 4.044 4.120 0.000 0.000 0.245 282 V C 2.604 178.811 176.094 0.188 0.000 1.044 282 V CA 1.447 63.796 62.300 0.081 0.000 1.036 282 V CB -0.545 31.347 31.823 0.115 0.000 0.664 282 V HN 0.314 nan 8.190 nan 0.000 0.453 283 R N 0.067 120.704 120.500 0.228 0.000 2.105 283 R HA -0.179 4.162 4.340 0.000 0.000 0.239 283 R C 2.316 178.699 176.300 0.139 0.000 1.135 283 R CA 1.621 57.877 56.100 0.260 0.000 0.967 283 R CB -0.415 30.060 30.300 0.291 0.000 0.861 283 R HN 0.517 nan 8.270 nan 0.000 0.442 284 A N 0.500 123.375 122.820 0.093 0.000 1.902 284 A HA -0.115 4.205 4.320 0.000 0.000 0.217 284 A C 2.298 179.937 177.584 0.092 0.000 1.181 284 A CA 1.656 53.740 52.037 0.078 0.000 0.623 284 A CB -0.654 18.375 19.000 0.049 0.000 0.818 284 A HN 0.504 nan 8.150 nan 0.000 0.443 285 A N -0.269 122.595 122.820 0.074 0.000 1.902 285 A HA -0.031 4.289 4.320 0.000 0.000 0.217 285 A C 2.167 179.808 177.584 0.095 0.000 1.181 285 A CA 1.468 53.543 52.037 0.064 0.000 0.623 285 A CB -0.585 18.438 19.000 0.038 0.000 0.818 285 A HN 0.472 nan 8.150 nan 0.000 0.443 286 L N -0.704 120.576 121.223 0.095 0.000 2.046 286 L HA -0.208 4.132 4.340 0.000 0.000 0.208 286 L C 2.634 179.546 176.870 0.070 0.000 1.077 286 L CA 1.709 56.594 54.840 0.076 0.000 0.747 286 L CB -0.418 41.684 42.059 0.072 0.000 0.896 286 L HN 0.344 nan 8.230 nan 0.000 0.432 287 K N -1.154 119.294 120.400 0.080 0.000 2.057 287 K HA -0.222 4.098 4.320 0.000 0.000 0.207 287 K C 2.185 178.827 176.600 0.069 0.000 1.049 287 K CA 1.113 57.438 56.287 0.063 0.000 0.931 287 K CB -0.344 32.193 32.500 0.061 0.000 0.714 287 K HN 0.365 nan 8.250 nan 0.000 0.440 288 H N 0.446 119.524 119.070 0.013 0.000 2.422 288 H HA -0.070 4.486 4.556 0.000 0.000 0.298 288 H C 1.479 176.808 175.328 0.000 0.000 1.098 288 H CA 1.615 57.667 56.048 0.007 0.000 1.315 288 H CB 0.238 30.004 29.762 0.007 0.000 1.382 288 H HN 0.193 nan 8.280 nan 0.000 0.523 289 A N -0.350 122.542 122.820 0.121 0.000 2.208 289 A HA 0.211 4.531 4.320 0.000 0.000 0.209 289 A C 1.862 179.454 177.584 0.013 0.000 1.161 289 A CA 1.030 53.105 52.037 0.063 0.000 0.782 289 A CB -0.398 18.636 19.000 0.057 0.000 0.816 289 A HN 0.614 nan 8.150 nan 0.000 0.477 290 G N -1.279 107.521 108.800 0.000 0.000 2.137 290 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 290 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 290 G C 0.592 175.492 174.900 0.000 0.000 1.002 290 G CA 0.510 45.604 45.100 -0.009 0.000 0.702 290 G HN 0.465 nan 8.290 nan 0.000 0.515 291 L N -1.370 119.858 121.223 0.007 0.000 2.463 291 L HA 0.470 4.810 4.340 0.000 0.000 0.219 291 L C 1.577 178.437 176.870 -0.016 0.000 1.088 291 L CA 0.323 55.162 54.840 -0.001 0.000 0.849 291 L CB 0.039 42.099 42.059 0.002 0.000 1.012 291 L HN 0.240 nan 8.230 nan 0.000 0.468 292 L N 0.000 121.219 121.223 -0.006 0.000 2.949 292 L HA 0.000 4.340 4.340 0.000 0.000 0.249 292 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 292 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502