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 2a6l_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 ILYNVPSHTG 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 0.000 175.871 176.300 -0.715 0.000 1.140 1 M CA 0.000 54.974 55.300 -0.544 0.000 0.988 1 M CB 0.000 32.167 32.600 -0.722 0.000 1.302 2 F N 1.296 121.205 119.950 -0.068 0.000 2.814 2 F HA 0.390 4.899 4.527 -0.031 0.000 0.326 2 F C 0.314 176.079 175.800 -0.059 0.000 1.159 2 F CA -0.187 57.765 58.000 -0.081 0.000 1.234 2 F CB 0.985 39.918 39.000 -0.111 0.000 1.016 2 F HN 0.073 nan 8.300 nan 0.000 0.510 3 T N -2.851 111.737 114.554 0.057 0.000 2.812 3 T HA 0.831 5.163 4.350 -0.031 0.000 0.294 3 T C 0.291 175.014 174.700 0.037 0.000 1.159 3 T CA -0.307 61.837 62.100 0.073 0.000 1.008 3 T CB 1.641 70.552 68.868 0.071 0.000 1.289 3 T HN 0.616 nan 8.240 nan 0.000 0.514 4 G N 0.855 109.689 108.800 0.058 0.000 2.593 4 G HA2 -0.070 3.872 3.960 -0.031 0.000 0.237 4 G HA3 -0.070 3.872 3.960 -0.031 0.000 0.237 4 G C 0.055 174.969 174.900 0.022 0.000 1.312 4 G CA -0.062 45.058 45.100 0.033 0.000 0.896 4 G HN 1.782 nan 8.290 nan 0.000 0.574 5 S N 0.071 115.776 115.700 0.009 0.000 2.416 5 S HA 0.594 5.045 4.470 -0.031 0.000 0.287 5 S C 0.354 174.938 174.600 -0.026 0.000 1.139 5 S CA -0.529 57.673 58.200 0.003 0.000 1.058 5 S CB -0.544 62.666 63.200 0.017 0.000 0.967 5 S HN 0.625 nan 8.310 nan 0.000 0.495 6 I N 5.086 125.633 120.570 -0.039 0.000 2.378 6 I HA 0.366 4.518 4.170 -0.031 0.000 0.291 6 I C -0.038 176.021 176.117 -0.095 0.000 0.992 6 I CA -0.916 60.340 61.300 -0.074 0.000 1.154 6 I CB 1.868 39.832 38.000 -0.060 0.000 1.315 6 I HN 0.304 nan 8.210 nan 0.000 0.448 7 V N 6.600 126.417 119.914 -0.162 0.000 2.498 7 V HA 0.511 4.612 4.120 -0.031 0.000 0.279 7 V C 0.543 176.545 176.094 -0.153 0.000 1.048 7 V CA -0.328 61.865 62.300 -0.180 0.000 0.967 7 V CB 1.442 33.019 31.823 -0.411 0.000 0.988 7 V HN 0.839 nan 8.190 nan 0.000 0.473 8 A N 7.956 130.716 122.820 -0.100 0.000 2.807 8 A HA 0.432 4.734 4.320 -0.031 0.000 0.307 8 A C 0.008 177.551 177.584 -0.068 0.000 1.532 8 A CA -0.222 51.759 52.037 -0.093 0.000 1.215 8 A CB -0.408 18.541 19.000 -0.084 0.000 1.127 8 A HN 0.908 nan 8.150 nan 0.000 0.543 9 I N 3.542 124.062 120.570 -0.083 0.000 2.575 9 I HA 0.221 4.372 4.170 -0.031 0.000 0.285 9 I C 0.680 176.781 176.117 -0.026 0.000 1.085 9 I CA -0.383 60.889 61.300 -0.046 0.000 1.403 9 I CB 1.267 39.230 38.000 -0.061 0.000 1.409 9 I HN 0.553 nan 8.210 nan 0.000 0.557 10 V N 3.694 123.608 119.914 -0.000 0.000 2.963 10 V HA 0.177 4.278 4.120 -0.031 0.000 0.306 10 V C 0.255 176.341 176.094 -0.013 0.000 1.077 10 V CA -0.267 62.027 62.300 -0.010 0.000 1.124 10 V CB 0.748 32.567 31.823 -0.005 0.000 0.987 10 V HN 0.775 nan 8.190 nan 0.000 0.487 11 T N 6.006 120.548 114.554 -0.020 0.000 2.891 11 T HA 0.377 4.708 4.350 -0.031 0.000 0.315 11 T C -2.400 172.294 174.700 -0.011 0.000 1.054 11 T CA -0.699 61.390 62.100 -0.019 0.000 0.958 11 T CB 0.522 69.373 68.868 -0.029 0.000 1.008 11 T HN 0.807 nan 8.240 nan 0.000 0.521 12 P HA 0.264 nan 4.420 nan 0.000 0.271 12 P C -0.623 176.672 177.300 -0.007 0.000 1.216 12 P CA -0.246 62.846 63.100 -0.012 0.000 0.771 12 P CB 0.692 32.383 31.700 -0.017 0.000 0.864 13 M N 1.879 121.474 119.600 -0.007 0.000 2.662 13 M HA 0.289 4.751 4.480 -0.031 0.000 0.310 13 M C 0.460 176.758 176.300 -0.004 0.000 1.204 13 M CA -0.833 54.465 55.300 -0.002 0.000 0.891 13 M CB 1.750 34.352 32.600 0.002 0.000 1.732 13 M HN 0.331 nan 8.290 nan 0.000 0.467 14 D N 0.210 120.609 120.400 -0.001 0.000 2.447 14 D HA 0.083 4.705 4.640 -0.031 0.000 0.265 14 D C 0.323 176.624 176.300 0.002 0.000 1.250 14 D CA -0.228 53.771 54.000 -0.001 0.000 1.046 14 D CB 0.415 41.215 40.800 0.000 0.000 1.095 14 D HN 0.657 nan 8.370 nan 0.000 0.555 15 E N -0.928 119.273 120.200 0.002 0.000 2.265 15 E HA -0.149 4.182 4.350 -0.031 0.000 0.196 15 E C 1.405 178.009 176.600 0.006 0.000 0.996 15 E CA 0.841 57.244 56.400 0.005 0.000 0.832 15 E CB -0.021 29.682 29.700 0.004 0.000 0.756 15 E HN 0.397 nan 8.360 nan 0.000 0.491 16 K N -0.724 119.680 120.400 0.006 0.000 2.459 16 K HA 0.047 4.348 4.320 -0.031 0.000 0.193 16 K C 0.982 177.587 176.600 0.009 0.000 1.030 16 K CA 0.479 56.770 56.287 0.007 0.000 1.026 16 K CB 0.627 33.131 32.500 0.007 0.000 0.809 16 K HN 0.210 nan 8.250 nan 0.000 0.504 17 G N 1.626 110.432 108.800 0.009 0.000 2.132 17 G HA2 -0.191 3.750 3.960 -0.031 0.000 0.234 17 G HA3 -0.191 3.750 3.960 -0.031 0.000 0.234 17 G C -0.463 174.444 174.900 0.012 0.000 0.989 17 G CA -0.390 44.716 45.100 0.010 0.000 0.676 17 G HN 0.227 nan 8.290 nan 0.000 0.522 18 N N -0.414 118.293 118.700 0.011 0.000 2.430 18 N HA 0.486 5.208 4.740 -0.031 0.000 0.298 18 N C 0.261 175.778 175.510 0.012 0.000 1.130 18 N CA -0.382 52.676 53.050 0.014 0.000 0.894 18 N CB 2.215 40.711 38.487 0.015 0.000 1.209 18 N HN 0.227 nan 8.380 nan 0.000 0.503 19 V N 0.976 120.899 119.914 0.015 0.000 2.617 19 V HA -0.084 4.018 4.120 -0.031 0.000 0.304 19 V C 0.128 176.227 176.094 0.009 0.000 1.040 19 V CA -0.107 62.200 62.300 0.011 0.000 1.149 19 V CB 0.016 31.850 31.823 0.017 0.000 0.914 19 V HN 0.796 nan 8.190 nan 0.000 0.487 20 C N 8.591 127.893 119.300 0.003 0.000 2.225 20 C HA 0.406 4.847 4.460 -0.031 0.000 0.328 20 C C 1.676 176.667 174.990 0.001 0.000 1.187 20 C CA -0.761 58.257 59.018 -0.000 0.000 1.665 20 C CB -0.148 27.588 27.740 -0.008 0.000 2.253 20 C HN 1.088 nan 8.230 nan 0.000 0.497 21 R N 3.690 124.192 120.500 0.004 0.000 2.081 21 R HA -0.098 4.224 4.340 -0.031 0.000 0.235 21 R C 2.042 178.344 176.300 0.003 0.000 1.131 21 R CA 1.999 58.103 56.100 0.007 0.000 0.960 21 R CB -0.446 29.860 30.300 0.009 0.000 0.856 21 R HN 0.874 nan 8.270 nan 0.000 0.436 22 A N -0.045 122.774 122.820 -0.002 0.000 1.902 22 A HA -0.112 4.190 4.320 -0.031 0.000 0.217 22 A C 2.332 179.909 177.584 -0.012 0.000 1.181 22 A CA 1.857 53.890 52.037 -0.007 0.000 0.623 22 A CB -0.465 18.528 19.000 -0.011 0.000 0.818 22 A HN 0.387 nan 8.150 nan 0.000 0.443 23 S N -0.578 115.112 115.700 -0.016 0.000 2.368 23 S HA -0.106 4.346 4.470 -0.031 0.000 0.224 23 S C 1.847 176.440 174.600 -0.012 0.000 1.029 23 S CA 1.310 59.496 58.200 -0.025 0.000 0.988 23 S CB -0.390 62.792 63.200 -0.031 0.000 0.838 23 S HN 0.457 nan 8.310 nan 0.000 0.462 24 L N 2.323 123.547 121.223 0.001 0.000 2.046 24 L HA -0.032 4.289 4.340 -0.031 0.000 0.208 24 L C 2.191 179.078 176.870 0.028 0.000 1.077 24 L CA 1.849 56.699 54.840 0.017 0.000 0.747 24 L CB -0.609 41.459 42.059 0.015 0.000 0.896 24 L HN 0.165 nan 8.230 nan 0.000 0.432 25 K N -0.386 120.026 120.400 0.019 0.000 2.032 25 K HA -0.288 4.013 4.320 -0.031 0.000 0.209 25 K C 2.335 178.951 176.600 0.026 0.000 1.048 25 K CA 2.004 58.304 56.287 0.022 0.000 0.927 25 K CB -0.177 32.330 32.500 0.012 0.000 0.712 25 K HN 0.300 nan 8.250 nan 0.000 0.441 26 K N 0.690 121.096 120.400 0.010 0.000 2.032 26 K HA -0.134 4.168 4.320 -0.031 0.000 0.209 26 K C 2.186 178.801 176.600 0.024 0.000 1.048 26 K CA 1.475 57.762 56.287 0.001 0.000 0.927 26 K CB -0.114 32.365 32.500 -0.036 0.000 0.712 26 K HN 0.153 nan 8.250 nan 0.000 0.441 27 L N 0.612 121.852 121.223 0.029 0.000 2.012 27 L HA -0.212 4.110 4.340 -0.031 0.000 0.210 27 L C 2.418 179.419 176.870 0.219 0.000 1.073 27 L CA 1.290 56.188 54.840 0.096 0.000 0.748 27 L CB -0.404 41.724 42.059 0.114 0.000 0.891 27 L HN 0.249 nan 8.230 nan 0.000 0.431 28 I N -0.398 120.271 120.570 0.164 0.000 2.252 28 I HA -0.270 3.881 4.170 -0.031 0.000 0.245 28 I C 2.124 178.313 176.117 0.119 0.000 1.102 28 I CA 1.066 62.463 61.300 0.161 0.000 1.385 28 I CB -0.390 37.661 38.000 0.085 0.000 1.064 28 I HN 0.239 nan 8.210 nan 0.000 0.414 29 D N 0.222 120.671 120.400 0.082 0.000 2.123 29 D HA -0.260 4.361 4.640 -0.031 0.000 0.196 29 D C 1.924 178.257 176.300 0.056 0.000 0.992 29 D CA 1.458 55.491 54.000 0.055 0.000 0.833 29 D CB -0.435 40.391 40.800 0.042 0.000 0.954 29 D HN 0.402 nan 8.370 nan 0.000 0.455 30 Y N 1.163 121.415 120.300 -0.081 0.000 2.181 30 Y HA -0.248 4.284 4.550 -0.030 0.000 0.288 30 Y C 2.332 178.116 175.900 -0.194 0.000 1.146 30 Y CA 1.753 59.755 58.100 -0.164 0.000 1.164 30 Y CB -0.296 38.015 38.460 -0.249 0.000 0.982 30 Y HN 0.125 nan 8.280 nan 0.000 0.515 31 H N -1.176 117.827 119.070 -0.112 0.000 2.395 31 H HA -0.072 4.465 4.556 -0.032 0.000 0.299 31 H C 2.518 177.754 175.328 -0.154 0.000 1.070 31 H CA 1.590 57.517 56.048 -0.202 0.000 1.356 31 H CB -0.412 29.314 29.762 -0.060 0.000 1.401 31 H HN 0.343 nan 8.280 nan 0.000 0.524 32 V N 1.199 121.123 119.914 0.017 0.000 2.295 32 V HA -0.233 3.868 4.120 -0.031 0.000 0.246 32 V C 2.808 178.869 176.094 -0.056 0.000 1.049 32 V CA 1.631 63.922 62.300 -0.016 0.000 1.024 32 V CB -0.970 30.852 31.823 -0.003 0.000 0.648 32 V HN 0.444 nan 8.190 nan 0.000 0.447 33 A N -0.766 122.007 122.820 -0.079 0.000 1.972 33 A HA -0.177 4.124 4.320 -0.031 0.000 0.219 33 A C 2.400 179.902 177.584 -0.137 0.000 1.169 33 A CA 2.121 54.104 52.037 -0.090 0.000 0.635 33 A CB -0.512 18.446 19.000 -0.070 0.000 0.810 33 A HN 0.503 nan 8.150 nan 0.000 0.446 34 S N -1.912 113.646 115.700 -0.237 0.000 2.496 34 S HA 0.317 4.768 4.470 -0.031 0.000 0.224 34 S C 1.426 175.940 174.600 -0.144 0.000 0.996 34 S CA 0.918 58.958 58.200 -0.266 0.000 0.927 34 S CB 0.034 62.913 63.200 -0.534 0.000 0.774 34 S HN 1.636 nan 8.310 nan 0.000 0.524 35 G N 1.677 110.417 108.800 -0.099 0.000 2.132 35 G HA2 -0.235 3.706 3.960 -0.031 0.000 0.234 35 G HA3 -0.235 3.706 3.960 -0.031 0.000 0.234 35 G C 0.100 174.974 174.900 -0.044 0.000 0.989 35 G CA 0.133 45.197 45.100 -0.061 0.000 0.676 35 G HN 0.438 nan 8.290 nan 0.000 0.522 36 T N 1.207 115.743 114.554 -0.031 0.000 2.908 36 T HA 0.347 4.678 4.350 -0.031 0.000 0.301 36 T C 1.684 176.358 174.700 -0.043 0.000 1.019 36 T CA 0.728 62.820 62.100 -0.013 0.000 1.152 36 T CB 1.335 70.232 68.868 0.048 0.000 0.966 36 T HN 0.245 nan 8.240 nan 0.000 0.540 37 S N 1.735 117.403 115.700 -0.053 0.000 2.387 37 S HA 0.305 4.756 4.470 -0.031 0.000 0.226 37 S C 0.919 175.460 174.600 -0.098 0.000 1.026 37 S CA 0.590 58.748 58.200 -0.070 0.000 0.972 37 S CB 0.052 63.217 63.200 -0.060 0.000 0.814 37 S HN 0.967 nan 8.310 nan 0.000 0.477 38 A N -0.044 122.713 122.820 -0.105 0.000 2.601 38 A HA 0.715 5.017 4.320 -0.031 0.000 0.291 38 A C -1.729 175.771 177.584 -0.140 0.000 1.075 38 A CA -0.733 51.231 52.037 -0.121 0.000 0.671 38 A CB 0.725 19.646 19.000 -0.131 0.000 1.277 38 A HN 0.183 nan 8.150 nan 0.000 0.417 39 I N 0.882 121.372 120.570 -0.134 0.000 2.404 39 I HA 0.431 4.582 4.170 -0.031 0.000 0.293 39 I C -0.723 175.323 176.117 -0.118 0.000 0.992 39 I CA -0.979 60.228 61.300 -0.155 0.000 1.149 39 I CB 1.961 39.878 38.000 -0.138 0.000 1.315 39 I HN 0.321 nan 8.210 nan 0.000 0.446 40 V N 5.273 125.114 119.914 -0.122 0.000 2.364 40 V HA 0.194 4.295 4.120 -0.031 0.000 0.272 40 V C 0.276 176.306 176.094 -0.107 0.000 1.036 40 V CA -0.158 62.079 62.300 -0.106 0.000 0.880 40 V CB 1.390 33.144 31.823 -0.114 0.000 0.991 40 V HN 0.762 nan 8.190 nan 0.000 0.460 41 S N 4.142 119.777 115.700 -0.108 0.000 2.457 41 S HA 0.454 4.905 4.470 -0.031 0.000 0.289 41 S C 0.184 174.705 174.600 -0.132 0.000 1.163 41 S CA -0.395 57.739 58.200 -0.111 0.000 1.078 41 S CB 0.838 63.971 63.200 -0.112 0.000 0.987 41 S HN 1.082 nan 8.310 nan 0.000 0.482 42 V N 3.900 123.720 119.914 -0.156 0.000 5.961 42 V HA -0.198 3.903 4.120 -0.031 0.000 0.311 42 V C 1.099 177.093 176.094 -0.167 0.000 0.552 42 V CA 1.006 63.151 62.300 -0.258 0.000 0.641 42 V CB -2.638 28.810 31.823 -0.626 0.000 0.286 42 V HN 0.975 nan 8.190 nan 0.000 0.939 43 G N 0.398 109.146 108.800 -0.086 0.000 2.509 43 G HA2 0.417 4.359 3.960 -0.031 0.000 0.269 43 G HA3 0.417 4.359 3.960 -0.031 0.000 0.269 43 G C 1.008 175.908 174.900 0.000 0.000 1.416 43 G CA 0.456 45.543 45.100 -0.023 0.000 1.052 43 G HN 0.420 nan 8.290 nan 0.000 0.542 44 T N 0.182 114.765 114.554 0.049 0.000 2.684 44 T HA -0.151 4.180 4.350 -0.031 0.000 0.267 44 T C 2.563 177.273 174.700 0.017 0.000 1.036 44 T CA 2.110 64.240 62.100 0.050 0.000 1.148 44 T CB -0.537 68.378 68.868 0.078 0.000 0.863 44 T HN 0.409 nan 8.240 nan 0.000 0.436 45 T N 0.913 115.468 114.554 0.001 0.000 2.962 45 T HA 0.033 4.364 4.350 -0.031 0.000 0.270 45 T C 1.929 176.615 174.700 -0.024 0.000 1.088 45 T CA 1.066 63.160 62.100 -0.011 0.000 1.127 45 T CB -0.399 68.458 68.868 -0.019 0.000 0.883 45 T HN 0.514 nan 8.240 nan 0.000 0.493 46 G N 0.521 109.297 108.800 -0.039 0.000 3.181 46 G HA2 0.186 4.128 3.960 -0.031 0.000 0.219 46 G HA3 0.186 4.128 3.960 -0.031 0.000 0.219 46 G C 0.068 174.934 174.900 -0.057 0.000 1.182 46 G CA -0.308 44.759 45.100 -0.056 0.000 0.791 46 G HN 0.543 nan 8.290 nan 0.000 0.537 47 E N -0.135 120.046 120.200 -0.032 0.000 2.340 47 E HA -0.261 4.070 4.350 -0.031 0.000 0.240 47 E C 1.802 178.385 176.600 -0.028 0.000 1.154 47 E CA 0.230 56.618 56.400 -0.019 0.000 0.717 47 E CB -1.461 28.232 29.700 -0.011 0.000 1.250 47 E HN 0.623 nan 8.360 nan 0.000 0.386 48 S N -0.937 114.741 115.700 -0.037 0.000 2.400 48 S HA -0.221 4.230 4.470 -0.031 0.000 0.232 48 S C 2.120 176.761 174.600 0.069 0.000 1.025 48 S CA 0.980 59.173 58.200 -0.011 0.000 0.993 48 S CB -0.057 63.167 63.200 0.041 0.000 0.808 48 S HN 0.537 nan 8.310 nan 0.000 0.478 49 A N 1.975 124.811 122.820 0.026 0.000 1.933 49 A HA -0.027 4.274 4.320 -0.031 0.000 0.218 49 A C 2.434 180.039 177.584 0.035 0.000 1.175 49 A CA 1.957 54.002 52.037 0.013 0.000 0.628 49 A CB -1.231 17.743 19.000 -0.043 0.000 0.814 49 A HN 0.799 nan 8.150 nan 0.000 0.444 50 T N -3.655 110.916 114.554 0.030 0.000 3.069 50 T HA 0.471 4.802 4.350 -0.031 0.000 0.252 50 T C 0.060 174.787 174.700 0.046 0.000 1.053 50 T CA -0.319 61.799 62.100 0.029 0.000 0.964 50 T CB -0.051 68.826 68.868 0.015 0.000 1.005 50 T HN -0.006 nan 8.240 nan 0.000 0.532 51 L N 4.239 125.503 121.223 0.068 0.000 2.289 51 L HA 0.489 4.811 4.340 -0.031 0.000 0.285 51 L C 0.247 177.215 176.870 0.162 0.000 1.049 51 L CA -1.010 53.889 54.840 0.098 0.000 0.804 51 L CB 0.945 43.054 42.059 0.082 0.000 1.195 51 L HN 0.388 nan 8.230 nan 0.000 0.428 52 N N 1.238 120.022 118.700 0.139 0.000 2.354 52 N HA 0.013 4.735 4.740 -0.031 0.000 0.246 52 N C 0.924 176.602 175.510 0.281 0.000 1.285 52 N CA 0.158 53.297 53.050 0.148 0.000 0.925 52 N CB 0.143 38.671 38.487 0.068 0.000 1.174 52 N HN 0.578 nan 8.380 nan 0.000 0.478 53 H N -1.416 117.717 119.070 0.104 0.000 2.421 53 H HA -0.104 4.434 4.556 -0.031 0.000 0.298 53 H C 0.411 175.786 175.328 0.078 0.000 1.087 53 H CA 1.054 57.148 56.048 0.078 0.000 1.330 53 H CB 0.274 30.034 29.762 -0.003 0.000 1.388 53 H HN 0.602 nan 8.280 nan 0.000 0.526 54 D N 0.729 121.242 120.400 0.188 0.000 2.097 54 D HA -0.122 4.500 4.640 -0.031 0.000 0.197 54 D C 1.960 178.345 176.300 0.142 0.000 0.984 54 D CA 1.039 55.110 54.000 0.119 0.000 0.826 54 D CB -0.159 40.688 40.800 0.079 0.000 0.973 54 D HN 0.533 nan 8.370 nan 0.000 0.460 55 E N -0.319 119.973 120.200 0.153 0.000 2.077 55 E HA -0.185 4.147 4.350 -0.031 0.000 0.193 55 E C 2.008 178.725 176.600 0.196 0.000 0.989 55 E CA 0.694 57.179 56.400 0.141 0.000 0.800 55 E CB -0.194 29.573 29.700 0.111 0.000 0.746 55 E HN 0.500 nan 8.360 nan 0.000 0.452 56 H N 0.290 119.441 119.070 0.134 0.000 2.289 56 H HA -0.176 4.362 4.556 -0.031 0.000 0.296 56 H C 2.084 177.536 175.328 0.206 0.000 1.091 56 H CA 1.618 57.760 56.048 0.157 0.000 1.274 56 H CB 0.047 29.920 29.762 0.186 0.000 1.364 56 H HN 0.191 nan 8.280 nan 0.000 0.490 57 A N 0.517 123.595 122.820 0.430 0.000 1.902 57 A HA -0.185 4.116 4.320 -0.031 0.000 0.217 57 A C 2.014 179.774 177.584 0.292 0.000 1.181 57 A CA 1.809 54.093 52.037 0.411 0.000 0.623 57 A CB -0.406 18.664 19.000 0.116 0.000 0.818 57 A HN 0.550 nan 8.150 nan 0.000 0.443 58 D N -0.266 120.248 120.400 0.190 0.000 2.123 58 D HA -0.113 4.509 4.640 -0.031 0.000 0.196 58 D C 2.006 178.376 176.300 0.116 0.000 0.992 58 D CA 1.416 55.493 54.000 0.129 0.000 0.833 58 D CB -0.409 40.448 40.800 0.095 0.000 0.954 58 D HN 0.221 nan 8.370 nan 0.000 0.455 59 V N 0.338 120.324 119.914 0.119 0.000 2.358 59 V HA -0.189 3.912 4.120 -0.031 0.000 0.246 59 V C 2.585 178.716 176.094 0.062 0.000 1.047 59 V CA 0.972 63.314 62.300 0.069 0.000 1.035 59 V CB -0.395 31.447 31.823 0.032 0.000 0.658 59 V HN 0.069 nan 8.190 nan 0.000 0.452 60 V N -0.508 119.467 119.914 0.103 0.000 2.295 60 V HA -0.288 3.813 4.120 -0.031 0.000 0.246 60 V C 2.531 178.661 176.094 0.059 0.000 1.049 60 V CA 1.934 64.254 62.300 0.033 0.000 1.024 60 V CB -0.625 31.159 31.823 -0.065 0.000 0.648 60 V HN 0.402 nan 8.190 nan 0.000 0.447 61 M N -1.114 118.567 119.600 0.135 0.000 2.159 61 M HA -0.170 4.291 4.480 -0.031 0.000 0.263 61 M C 2.140 178.479 176.300 0.065 0.000 1.063 61 M CA 1.786 57.153 55.300 0.111 0.000 1.110 61 M CB -1.213 31.463 32.600 0.127 0.000 1.374 61 M HN 0.376 nan 8.290 nan 0.000 0.411 62 M N -0.414 119.221 119.600 0.059 0.000 2.117 62 M HA -0.179 4.283 4.480 -0.031 0.000 0.262 62 M C 1.828 178.145 176.300 0.027 0.000 1.065 62 M CA 1.585 56.909 55.300 0.040 0.000 1.114 62 M CB -0.163 32.460 32.600 0.038 0.000 1.361 62 M HN 0.215 nan 8.290 nan 0.000 0.408 63 T N 1.295 115.862 114.554 0.020 0.000 2.746 63 T HA -0.136 4.195 4.350 -0.031 0.000 0.267 63 T C 1.616 176.317 174.700 0.003 0.000 1.039 63 T CA 1.186 63.290 62.100 0.006 0.000 1.142 63 T CB -0.288 68.573 68.868 -0.012 0.000 0.866 63 T HN 0.241 nan 8.240 nan 0.000 0.444 64 L N 1.658 122.884 121.223 0.004 0.000 2.012 64 L HA -0.088 4.233 4.340 -0.031 0.000 0.210 64 L C 2.188 179.064 176.870 0.010 0.000 1.073 64 L CA 1.881 56.724 54.840 0.004 0.000 0.748 64 L CB -1.033 41.037 42.059 0.018 0.000 0.891 64 L HN 0.246 nan 8.230 nan 0.000 0.431 65 D N -1.194 119.218 120.400 0.019 0.000 2.092 65 D HA -0.226 4.395 4.640 -0.031 0.000 0.193 65 D C 2.273 178.581 176.300 0.013 0.000 0.994 65 D CA 1.554 55.565 54.000 0.018 0.000 0.828 65 D CB -0.109 40.704 40.800 0.023 0.000 0.963 65 D HN 0.349 nan 8.370 nan 0.000 0.450 66 L N 0.020 121.251 121.223 0.014 0.000 2.083 66 L HA -0.079 4.242 4.340 -0.031 0.000 0.209 66 L C 2.594 179.471 176.870 0.013 0.000 1.083 66 L CA 1.004 55.853 54.840 0.015 0.000 0.752 66 L CB -0.489 41.581 42.059 0.018 0.000 0.899 66 L HN 0.110 nan 8.230 nan 0.000 0.433 67 A N -0.719 122.106 122.820 0.008 0.000 1.933 67 A HA -0.271 4.031 4.320 -0.031 0.000 0.218 67 A C 1.189 178.772 177.584 -0.001 0.000 1.175 67 A CA 1.412 53.450 52.037 0.003 0.000 0.628 67 A CB -0.449 18.546 19.000 -0.009 0.000 0.814 67 A HN 0.545 nan 8.150 nan 0.000 0.444 68 D N -2.916 117.484 120.400 0.000 0.000 2.689 68 D HA -0.118 4.503 4.640 -0.031 0.000 0.237 68 D C 0.918 177.215 176.300 -0.006 0.000 1.148 68 D CA 1.856 55.855 54.000 -0.001 0.000 0.656 68 D CB -1.609 39.191 40.800 0.001 0.000 1.050 68 D HN 1.463 nan 8.370 nan 0.000 0.426 69 G N -0.222 108.571 108.800 -0.011 0.000 2.189 69 G HA2 -0.439 3.502 3.960 -0.031 0.000 0.267 69 G HA3 -0.439 3.502 3.960 -0.031 0.000 0.267 69 G C 1.180 176.066 174.900 -0.023 0.000 0.975 69 G CA 0.765 45.854 45.100 -0.018 0.000 0.644 69 G HN 0.588 nan 8.290 nan 0.000 0.537 70 R N -0.700 119.787 120.500 -0.020 0.000 2.246 70 R HA 0.536 4.858 4.340 -0.031 0.000 0.199 70 R C 0.955 177.236 176.300 -0.031 0.000 0.984 70 R CA 1.015 57.101 56.100 -0.022 0.000 1.015 70 R CB 0.639 30.930 30.300 -0.014 0.000 0.930 70 R HN 0.589 nan 8.270 nan 0.000 0.475 71 I N 0.660 121.207 120.570 -0.037 0.000 2.731 71 I HA 0.296 4.447 4.170 -0.031 0.000 0.289 71 I C -2.881 173.195 176.117 -0.067 0.000 1.399 71 I CA -2.667 58.602 61.300 -0.052 0.000 1.048 71 I CB 2.517 40.494 38.000 -0.038 0.000 1.345 71 I HN -0.177 nan 8.210 nan 0.000 0.425 72 P HA 0.280 nan 4.420 nan 0.000 0.271 72 P C -1.335 175.906 177.300 -0.098 0.000 1.218 72 P CA -0.253 62.779 63.100 -0.113 0.000 0.780 72 P CB 0.973 32.562 31.700 -0.185 0.000 0.901 73 V N 4.211 124.078 119.914 -0.079 0.000 2.487 73 V HA 0.396 4.497 4.120 -0.031 0.000 0.298 73 V C 0.096 176.153 176.094 -0.061 0.000 1.028 73 V CA -0.459 61.797 62.300 -0.073 0.000 0.860 73 V CB 1.532 33.315 31.823 -0.067 0.000 0.991 73 V HN 0.390 nan 8.190 nan 0.000 0.427 74 I N 3.916 124.452 120.570 -0.057 0.000 2.378 74 I HA 0.679 4.831 4.170 -0.031 0.000 0.291 74 I C 0.501 176.555 176.117 -0.104 0.000 0.992 74 I CA -0.466 60.816 61.300 -0.031 0.000 1.154 74 I CB 1.829 39.846 38.000 0.028 0.000 1.315 74 I HN 0.681 nan 8.210 nan 0.000 0.448 75 A N 4.698 127.415 122.820 -0.171 0.000 2.331 75 A HA 0.653 4.954 4.320 -0.031 0.000 0.283 75 A C 0.493 178.013 177.584 -0.106 0.000 1.142 75 A CA -0.420 51.447 52.037 -0.283 0.000 0.812 75 A CB 0.482 19.017 19.000 -0.774 0.000 1.074 75 A HN 0.848 nan 8.150 nan 0.000 0.497 76 G N 0.909 109.705 108.800 -0.006 0.000 2.343 76 G HA2 0.409 4.350 3.960 -0.031 0.000 0.254 76 G HA3 0.409 4.350 3.960 -0.031 0.000 0.254 76 G C 0.644 175.690 174.900 0.243 0.000 1.277 76 G CA 0.574 45.749 45.100 0.124 0.000 0.909 76 G HN 1.258 nan 8.290 nan 0.000 0.502 77 T N -0.332 114.344 114.554 0.203 0.000 3.209 77 T HA 0.356 4.687 4.350 -0.031 0.000 0.295 77 T C 1.011 175.827 174.700 0.192 0.000 0.977 77 T CA 0.231 62.436 62.100 0.175 0.000 0.922 77 T CB 0.411 69.372 68.868 0.155 0.000 1.152 77 T HN 0.735 nan 8.240 nan 0.000 0.527 78 G N 0.863 109.825 108.800 0.271 0.000 2.491 78 G HA2 0.588 4.529 3.960 -0.031 0.000 0.242 78 G HA3 0.588 4.529 3.960 -0.031 0.000 0.242 78 G C -0.312 174.778 174.900 0.317 0.000 1.266 78 G CA -0.042 45.249 45.100 0.319 0.000 0.844 78 G HN 0.920 nan 8.290 nan 0.000 0.571 79 A N 1.516 124.496 122.820 0.268 0.000 2.604 79 A HA 0.563 4.864 4.320 -0.031 0.000 0.295 79 A C 0.447 177.978 177.584 -0.089 0.000 1.067 79 A CA -0.461 51.684 52.037 0.181 0.000 0.683 79 A CB 1.256 20.369 19.000 0.189 0.000 1.281 79 A HN 0.788 nan 8.150 nan 0.000 0.407 80 N N 0.517 118.973 118.700 -0.408 0.000 2.398 80 N HA 0.287 5.008 4.740 -0.031 0.000 0.188 80 N C 0.230 175.577 175.510 -0.271 0.000 1.122 80 N CA 0.813 53.523 53.050 -0.568 0.000 0.866 80 N CB 0.332 38.272 38.487 -0.911 0.000 0.970 80 N HN 0.964 nan 8.380 nan 0.000 0.462 81 A N -0.432 122.332 122.820 -0.093 0.000 2.318 81 A HA 0.564 4.865 4.320 -0.031 0.000 0.324 81 A C 0.910 178.543 177.584 0.082 0.000 1.170 81 A CA -0.598 51.429 52.037 -0.017 0.000 0.810 81 A CB 0.897 19.893 19.000 -0.007 0.000 1.198 81 A HN 0.135 nan 8.150 nan 0.000 0.484 82 T N 2.051 116.669 114.554 0.106 0.000 2.746 82 T HA -0.133 4.199 4.350 -0.031 0.000 0.267 82 T C 2.261 176.910 174.700 -0.084 0.000 1.039 82 T CA 2.127 64.247 62.100 0.033 0.000 1.142 82 T CB -0.240 68.640 68.868 0.021 0.000 0.866 82 T HN 0.915 nan 8.240 nan 0.000 0.444 83 A N 1.347 124.131 122.820 -0.060 0.000 1.908 83 A HA -0.180 4.122 4.320 -0.031 0.000 0.218 83 A C 2.227 179.781 177.584 -0.050 0.000 1.181 83 A CA 1.992 53.981 52.037 -0.080 0.000 0.627 83 A CB -0.621 18.350 19.000 -0.048 0.000 0.818 83 A HN 0.629 nan 8.150 nan 0.000 0.445 84 E N -0.273 119.930 120.200 0.004 0.000 2.072 84 E HA -0.084 4.247 4.350 -0.031 0.000 0.191 84 E C 2.148 178.783 176.600 0.059 0.000 0.985 84 E CA 0.910 57.353 56.400 0.072 0.000 0.801 84 E CB -0.247 29.521 29.700 0.112 0.000 0.750 84 E HN 0.534 nan 8.360 nan 0.000 0.452 85 A N 1.010 123.845 122.820 0.025 0.000 1.933 85 A HA -0.156 4.146 4.320 -0.031 0.000 0.218 85 A C 2.130 179.671 177.584 -0.071 0.000 1.175 85 A CA 1.170 53.202 52.037 -0.008 0.000 0.628 85 A CB -0.552 18.425 19.000 -0.039 0.000 0.814 85 A HN 0.321 nan 8.150 nan 0.000 0.444 86 I N -0.835 119.656 120.570 -0.132 0.000 2.179 86 I HA -0.223 3.928 4.170 -0.031 0.000 0.242 86 I C 2.886 178.934 176.117 -0.114 0.000 1.088 86 I CA 1.521 62.718 61.300 -0.173 0.000 1.357 86 I CB -0.272 37.517 38.000 -0.352 0.000 1.051 86 I HN 0.435 nan 8.210 nan 0.000 0.409 87 S N 1.005 116.649 115.700 -0.093 0.000 2.359 87 S HA -0.228 4.223 4.470 -0.031 0.000 0.224 87 S C 2.073 176.594 174.600 -0.130 0.000 1.035 87 S CA 1.636 59.791 58.200 -0.076 0.000 1.018 87 S CB -0.418 62.770 63.200 -0.020 0.000 0.876 87 S HN 0.321 nan 8.310 nan 0.000 0.448 88 L N 1.619 122.745 121.223 -0.162 0.000 2.046 88 L HA -0.029 4.292 4.340 -0.031 0.000 0.208 88 L C 2.465 179.202 176.870 -0.222 0.000 1.077 88 L CA 2.454 57.104 54.840 -0.315 0.000 0.747 88 L CB -1.491 40.319 42.059 -0.416 0.000 0.896 88 L HN 0.327 nan 8.230 nan 0.000 0.432 89 T N -0.804 113.713 114.554 -0.062 0.000 2.746 89 T HA -0.238 4.093 4.350 -0.031 0.000 0.267 89 T C 1.812 176.508 174.700 -0.007 0.000 1.039 89 T CA 1.752 63.885 62.100 0.055 0.000 1.142 89 T CB -0.210 68.686 68.868 0.047 0.000 0.866 89 T HN 0.474 nan 8.240 nan 0.000 0.444 90 Q N 0.372 120.126 119.800 -0.076 0.000 2.226 90 Q HA -0.028 4.293 4.340 -0.031 0.000 0.204 90 Q C 2.520 178.421 176.000 -0.165 0.000 0.975 90 Q CA 0.959 56.717 55.803 -0.075 0.000 0.866 90 Q CB -0.148 28.557 28.738 -0.055 0.000 0.915 90 Q HN 0.451 nan 8.270 nan 0.000 0.440 91 R N -0.454 119.827 120.500 -0.365 0.000 2.159 91 R HA -0.135 4.187 4.340 -0.031 0.000 0.237 91 R C 1.000 176.968 176.300 -0.554 0.000 1.131 91 R CA 1.120 56.878 56.100 -0.571 0.000 0.982 91 R CB -0.007 29.698 30.300 -0.991 0.000 0.868 91 R HN 0.242 nan 8.270 nan 0.000 0.453 92 F N -0.026 119.911 119.950 -0.022 0.000 2.678 92 F HA 0.196 4.705 4.527 -0.030 0.000 0.305 92 F C 0.239 176.042 175.800 0.005 0.000 1.090 92 F CA -0.917 57.081 58.000 -0.005 0.000 1.272 92 F CB -0.229 38.770 39.000 -0.002 0.000 1.060 92 F HN -0.240 nan 8.300 nan 0.000 0.576 93 N N 1.385 120.148 118.700 0.105 0.000 2.412 93 N HA 0.201 4.922 4.740 -0.031 0.000 0.258 93 N C 0.774 176.322 175.510 0.063 0.000 1.236 93 N CA 1.266 54.361 53.050 0.075 0.000 0.882 93 N CB -0.207 38.304 38.487 0.040 0.000 1.066 93 N HN 0.447 nan 8.380 nan 0.000 0.465 94 D N -0.876 119.561 120.400 0.062 0.000 2.837 94 D HA -0.219 4.402 4.640 -0.031 0.000 0.230 94 D C 0.992 177.328 176.300 0.060 0.000 1.152 94 D CA 1.393 55.423 54.000 0.050 0.000 0.736 94 D CB -2.008 38.812 40.800 0.032 0.000 1.084 94 D HN 0.553 nan 8.370 nan 0.000 0.429 95 S N -3.094 112.660 115.700 0.090 0.000 2.475 95 S HA 0.487 4.938 4.470 -0.031 0.000 0.224 95 S C 2.377 177.023 174.600 0.076 0.000 1.042 95 S CA 1.399 59.663 58.200 0.106 0.000 0.935 95 S CB 0.895 64.214 63.200 0.198 0.000 0.801 95 S HN 2.311 nan 8.310 nan 0.000 0.509 96 G N 1.792 110.630 108.800 0.062 0.000 2.255 96 G HA2 -0.157 3.784 3.960 -0.031 0.000 0.196 96 G HA3 -0.157 3.784 3.960 -0.031 0.000 0.196 96 G C 0.139 175.054 174.900 0.024 0.000 0.998 96 G CA -0.268 44.854 45.100 0.037 0.000 0.656 96 G HN 0.992 nan 8.290 nan 0.000 0.490 97 I N 0.501 121.090 120.570 0.032 0.000 2.754 97 I HA 0.508 4.659 4.170 -0.031 0.000 0.285 97 I C 1.814 177.950 176.117 0.032 0.000 1.166 97 I CA -0.182 61.120 61.300 0.004 0.000 1.417 97 I CB 1.226 39.200 38.000 -0.042 0.000 1.382 97 I HN 0.315 nan 8.210 nan 0.000 0.588 98 V N 1.927 121.861 119.914 0.034 0.000 3.354 98 V HA 0.587 4.688 4.120 -0.031 0.000 0.258 98 V C 0.842 177.076 176.094 0.234 0.000 1.159 98 V CA 0.796 63.146 62.300 0.083 0.000 1.125 98 V CB -1.047 30.755 31.823 -0.035 0.000 0.774 98 V HN 1.175 nan 8.190 nan 0.000 0.464 99 G N -1.754 107.159 108.800 0.188 0.000 2.441 99 G HA2 0.474 4.416 3.960 -0.031 0.000 0.294 99 G HA3 0.474 4.416 3.960 -0.031 0.000 0.294 99 G C -1.686 173.247 174.900 0.055 0.000 1.393 99 G CA 0.021 45.209 45.100 0.148 0.000 0.796 99 G HN 0.259 nan 8.290 nan 0.000 0.494 100 C N -0.482 118.821 119.300 0.006 0.000 2.507 100 C HA 0.753 5.194 4.460 -0.031 0.000 0.319 100 C C -0.316 174.669 174.990 -0.007 0.000 1.208 100 C CA -0.623 58.399 59.018 0.007 0.000 1.619 100 C CB 0.891 28.658 27.740 0.045 0.000 2.230 100 C HN 0.754 nan 8.230 nan 0.000 0.492 101 L N 2.775 124.008 121.223 0.017 0.000 2.277 101 L HA 0.581 4.902 4.340 -0.031 0.000 0.284 101 L C 0.160 177.120 176.870 0.151 0.000 1.028 101 L CA 0.599 55.459 54.840 0.033 0.000 0.835 101 L CB 0.934 42.974 42.059 -0.030 0.000 1.215 101 L HN 0.817 nan 8.230 nan 0.000 0.425 102 T N 4.729 119.406 114.554 0.204 0.000 2.791 102 T HA 0.419 4.751 4.350 -0.031 0.000 0.288 102 T C -0.700 174.286 174.700 0.478 0.000 0.999 102 T CA -0.367 61.937 62.100 0.339 0.000 0.952 102 T CB 0.814 69.890 68.868 0.346 0.000 0.938 102 T HN 0.422 nan 8.240 nan 0.000 0.444 103 V N 6.316 126.508 119.914 0.462 0.000 2.881 103 V HA 0.487 4.589 4.120 -0.031 0.000 0.303 103 V C 0.971 177.298 176.094 0.389 0.000 1.070 103 V CA -0.131 62.362 62.300 0.322 0.000 1.074 103 V CB 1.219 33.112 31.823 0.118 0.000 1.012 103 V HN 1.126 nan 8.190 nan 0.000 0.482 104 T N 5.503 120.253 114.554 0.328 0.000 2.905 104 T HA 0.145 4.476 4.350 -0.031 0.000 0.299 104 T C -2.497 172.188 174.700 -0.026 0.000 1.024 104 T CA -0.861 61.356 62.100 0.194 0.000 1.151 104 T CB 0.331 69.288 68.868 0.149 0.000 0.987 104 T HN 0.626 nan 8.240 nan 0.000 0.535 105 P HA 0.049 nan 4.420 nan 0.000 0.259 105 P C -0.574 176.582 177.300 -0.240 0.000 1.163 105 P CA 0.163 62.995 63.100 -0.448 0.000 0.760 105 P CB -0.185 31.147 31.700 -0.614 0.000 0.762 106 Y N 2.350 122.643 120.300 -0.012 0.000 2.376 106 Y HA 0.432 4.963 4.550 -0.031 0.000 0.325 106 Y C 1.362 177.347 175.900 0.141 0.000 1.199 106 Y CA -1.155 56.978 58.100 0.055 0.000 1.206 106 Y CB 0.230 38.736 38.460 0.076 0.000 1.229 106 Y HN 0.491 nan 8.280 nan 0.000 0.480 107 Y N 1.227 121.609 120.300 0.138 0.000 2.865 107 Y HA -0.416 4.115 4.550 -0.031 0.000 0.480 107 Y C 1.095 176.997 175.900 0.002 0.000 1.252 107 Y CA 2.097 60.248 58.100 0.085 0.000 2.596 107 Y CB -1.637 36.914 38.460 0.151 0.000 0.917 107 Y HN 0.833 nan 8.280 nan 0.000 0.522 108 N N 1.240 119.853 118.700 -0.145 0.000 2.336 108 N HA 0.095 4.817 4.740 -0.031 0.000 0.189 108 N C -0.073 175.337 175.510 -0.166 0.000 1.113 108 N CA 0.850 53.760 53.050 -0.232 0.000 0.858 108 N CB -0.203 38.171 38.487 -0.189 0.000 0.970 108 N HN 0.508 nan 8.380 nan 0.000 0.471 109 R N 0.405 120.835 120.500 -0.117 0.000 3.127 109 R HA -0.088 4.233 4.340 -0.031 0.000 0.247 109 R C -2.055 174.195 176.300 -0.083 0.000 0.896 109 R CA 0.423 56.474 56.100 -0.081 0.000 0.624 109 R CB -2.026 28.233 30.300 -0.069 0.000 1.154 109 R HN 0.467 nan 8.270 nan 0.000 0.474 110 P HA 0.038 nan 4.420 nan 0.000 0.272 110 P C 0.413 177.687 177.300 -0.043 0.000 1.230 110 P CA -0.210 62.839 63.100 -0.086 0.000 0.788 110 P CB 0.622 32.242 31.700 -0.133 0.000 0.949 111 S N 1.078 116.763 115.700 -0.025 0.000 2.606 111 S HA 0.009 4.460 4.470 -0.031 0.000 0.257 111 S C 1.334 175.949 174.600 0.025 0.000 1.327 111 S CA -0.400 57.800 58.200 -0.001 0.000 0.984 111 S CB 0.226 63.428 63.200 0.002 0.000 0.941 111 S HN 0.392 nan 8.310 nan 0.000 0.576 112 Q N 0.373 120.196 119.800 0.039 0.000 2.124 112 Q HA -0.127 4.194 4.340 -0.031 0.000 0.202 112 Q C 2.058 178.122 176.000 0.105 0.000 0.977 112 Q CA 1.892 57.738 55.803 0.072 0.000 0.850 112 Q CB -0.720 28.049 28.738 0.052 0.000 0.901 112 Q HN 0.937 nan 8.270 nan 0.000 0.429 113 E N 0.302 120.547 120.200 0.074 0.000 2.077 113 E HA -0.113 4.219 4.350 -0.031 0.000 0.193 113 E C 1.959 178.647 176.600 0.146 0.000 0.989 113 E CA 1.554 58.017 56.400 0.106 0.000 0.800 113 E CB -0.701 29.031 29.700 0.053 0.000 0.746 113 E HN 0.356 nan 8.360 nan 0.000 0.452 114 G N 0.663 109.508 108.800 0.075 0.000 2.418 114 G HA2 -0.222 3.719 3.960 -0.031 0.000 0.217 114 G HA3 -0.222 3.719 3.960 -0.031 0.000 0.217 114 G C 1.618 176.536 174.900 0.030 0.000 1.158 114 G CA 0.937 46.059 45.100 0.036 0.000 0.771 114 G HN 0.305 nan 8.290 nan 0.000 0.545 115 L N -0.989 120.264 121.223 0.049 0.000 2.046 115 L HA -0.094 4.227 4.340 -0.031 0.000 0.208 115 L C 2.574 179.571 176.870 0.212 0.000 1.077 115 L CA 1.408 56.285 54.840 0.062 0.000 0.747 115 L CB -0.566 41.598 42.059 0.175 0.000 0.896 115 L HN 0.304 nan 8.230 nan 0.000 0.432 116 Y N 0.858 121.248 120.300 0.150 0.000 2.097 116 Y HA -0.310 4.222 4.550 -0.031 0.000 0.282 116 Y C 2.818 178.798 175.900 0.134 0.000 1.152 116 Y CA 1.690 59.889 58.100 0.165 0.000 1.136 116 Y CB -0.162 38.358 38.460 0.101 0.000 0.975 116 Y HN 0.155 nan 8.280 nan 0.000 0.498 117 Q N -0.800 119.052 119.800 0.087 0.000 2.124 117 Q HA -0.238 4.083 4.340 -0.031 0.000 0.202 117 Q C 2.177 178.141 176.000 -0.061 0.000 0.977 117 Q CA 1.988 57.780 55.803 -0.018 0.000 0.850 117 Q CB -0.846 27.939 28.738 0.078 0.000 0.901 117 Q HN 0.708 nan 8.270 nan 0.000 0.429 118 H N -0.034 118.937 119.070 -0.165 0.000 2.267 118 H HA -0.134 4.403 4.556 -0.031 0.000 0.297 118 H C 1.557 176.738 175.328 -0.246 0.000 1.080 118 H CA 1.895 57.780 56.048 -0.272 0.000 1.278 118 H CB -0.214 29.266 29.762 -0.469 0.000 1.365 118 H HN 0.112 nan 8.280 nan 0.000 0.489 119 F N 0.692 120.606 119.950 -0.061 0.000 2.206 119 F HA 0.024 4.532 4.527 -0.030 0.000 0.298 119 F C 2.605 178.306 175.800 -0.165 0.000 1.090 119 F CA 1.317 59.248 58.000 -0.115 0.000 1.323 119 F CB -0.483 38.517 39.000 -0.000 0.000 1.028 119 F HN 0.176 nan 8.300 nan 0.000 0.492 120 K N 0.652 121.001 120.400 -0.085 0.000 2.032 120 K HA -0.164 4.137 4.320 -0.031 0.000 0.209 120 K C 2.271 178.828 176.600 -0.071 0.000 1.048 120 K CA 1.428 57.610 56.287 -0.175 0.000 0.927 120 K CB -0.348 31.883 32.500 -0.450 0.000 0.712 120 K HN 0.142 nan 8.250 nan 0.000 0.441 121 A N 1.147 123.922 122.820 -0.074 0.000 1.902 121 A HA -0.138 4.164 4.320 -0.031 0.000 0.217 121 A C 2.132 179.758 177.584 0.069 0.000 1.181 121 A CA 1.669 53.712 52.037 0.011 0.000 0.623 121 A CB -0.636 18.331 19.000 -0.055 0.000 0.818 121 A HN 0.381 nan 8.150 nan 0.000 0.443 122 I N -0.214 120.314 120.570 -0.069 0.000 2.163 122 I HA -0.303 3.848 4.170 -0.031 0.000 0.243 122 I C 2.975 179.130 176.117 0.063 0.000 1.085 122 I CA 1.195 62.465 61.300 -0.050 0.000 1.347 122 I CB -0.348 37.590 38.000 -0.103 0.000 1.044 122 I HN 0.353 nan 8.210 nan 0.000 0.408 123 A N 0.168 123.022 122.820 0.055 0.000 1.972 123 A HA -0.231 4.071 4.320 -0.031 0.000 0.219 123 A C 2.153 179.765 177.584 0.047 0.000 1.169 123 A CA 1.685 53.751 52.037 0.048 0.000 0.635 123 A CB -0.605 18.413 19.000 0.030 0.000 0.810 123 A HN 0.477 nan 8.150 nan 0.000 0.446 124 E N -1.375 118.860 120.200 0.059 0.000 2.347 124 E HA -0.138 4.193 4.350 -0.031 0.000 0.196 124 E C 0.726 177.267 176.600 -0.097 0.000 1.008 124 E CA 0.790 57.183 56.400 -0.011 0.000 0.852 124 E CB -0.094 29.586 29.700 -0.033 0.000 0.783 124 E HN 0.827 nan 8.360 nan 0.000 0.505 125 H N -1.310 117.747 119.070 -0.022 0.000 2.520 125 H HA 0.208 4.745 4.556 -0.031 0.000 0.284 125 H C -0.314 175.009 175.328 -0.009 0.000 1.037 125 H CA 0.323 56.360 56.048 -0.018 0.000 1.168 125 H CB 0.957 30.703 29.762 -0.027 0.000 1.497 125 H HN -0.123 nan 8.280 nan 0.000 0.547 126 T N -1.267 113.333 114.554 0.078 0.000 2.868 126 T HA 0.135 4.466 4.350 -0.031 0.000 0.306 126 T C -0.269 174.451 174.700 0.033 0.000 1.224 126 T CA -0.719 61.416 62.100 0.057 0.000 1.012 126 T CB 1.377 70.287 68.868 0.069 0.000 1.221 126 T HN 0.009 nan 8.240 nan 0.000 0.499 127 D N 1.708 122.127 120.400 0.032 0.000 2.360 127 D HA 0.217 4.838 4.640 -0.031 0.000 0.210 127 D C 0.641 176.961 176.300 0.033 0.000 1.047 127 D CA 0.216 54.232 54.000 0.026 0.000 0.854 127 D CB 0.228 41.042 40.800 0.024 0.000 0.936 127 D HN 0.421 nan 8.370 nan 0.000 0.514 128 L N 2.216 123.464 121.223 0.042 0.000 2.416 128 L HA 0.163 4.484 4.340 -0.031 0.000 0.272 128 L C -2.056 174.824 176.870 0.016 0.000 1.161 128 L CA -1.558 53.309 54.840 0.047 0.000 0.845 128 L CB 0.253 42.351 42.059 0.066 0.000 1.119 128 L HN -0.307 nan 8.230 nan 0.000 0.464 129 P HA -0.038 nan 4.420 nan 0.000 0.264 129 P C -1.113 176.101 177.300 -0.144 0.000 1.183 129 P CA 0.115 63.154 63.100 -0.102 0.000 0.763 129 P CB 0.409 32.011 31.700 -0.163 0.000 0.807 130 Q N 2.655 122.354 119.800 -0.169 0.000 2.331 130 Q HA 0.467 4.788 4.340 -0.031 0.000 0.267 130 Q C -0.316 175.546 176.000 -0.231 0.000 1.006 130 Q CA -0.411 55.309 55.803 -0.138 0.000 0.818 130 Q CB 1.912 30.615 28.738 -0.058 0.000 1.276 130 Q HN 0.463 nan 8.270 nan 0.000 0.450 131 I N 3.817 124.257 120.570 -0.216 0.000 2.328 131 I HA 0.257 4.409 4.170 -0.031 0.000 0.287 131 I C 0.177 176.212 176.117 -0.138 0.000 1.012 131 I CA -0.550 60.610 61.300 -0.234 0.000 1.195 131 I CB 0.904 38.764 38.000 -0.234 0.000 1.350 131 I HN 0.318 nan 8.210 nan 0.000 0.464 132 L N 6.057 127.173 121.223 -0.178 0.000 2.467 132 L HA 0.151 4.472 4.340 -0.031 0.000 0.270 132 L C -0.690 176.204 176.870 0.041 0.000 1.205 132 L CA -0.040 54.668 54.840 -0.220 0.000 0.828 132 L CB 0.115 41.980 42.059 -0.323 0.000 1.101 132 L HN 0.476 nan 8.230 nan 0.000 0.479 133 Y N 2.456 122.732 120.300 -0.040 0.000 2.315 133 Y HA 0.383 4.914 4.550 -0.030 0.000 0.324 133 Y C -1.102 174.854 175.900 0.093 0.000 1.062 133 Y CA -1.815 56.305 58.100 0.032 0.000 1.159 133 Y CB 1.277 39.768 38.460 0.051 0.000 1.145 133 Y HN 0.575 nan 8.280 nan 0.000 0.442 134 N N 4.181 122.987 118.700 0.177 0.000 2.417 134 N HA 0.568 5.290 4.740 -0.031 0.000 0.274 134 N C -1.898 173.605 175.510 -0.012 0.000 0.987 134 N CA -0.299 52.773 53.050 0.038 0.000 0.912 134 N CB 1.759 40.306 38.487 0.101 0.000 1.177 134 N HN 0.449 nan 8.380 nan 0.000 0.490 135 V N 6.784 126.628 119.914 -0.117 0.000 2.811 135 V HA 0.378 4.479 4.120 -0.031 0.000 0.266 135 V C -2.098 174.008 176.094 0.020 0.000 0.872 135 V CA -1.348 60.917 62.300 -0.058 0.000 0.992 135 V CB 1.409 33.121 31.823 -0.184 0.000 1.016 135 V HN 0.627 nan 8.190 nan 0.000 0.496 136 P HA -0.141 nan 4.420 nan 0.000 0.218 136 P C 1.787 179.130 177.300 0.072 0.000 1.146 136 P CA 2.097 65.231 63.100 0.056 0.000 0.813 136 P CB 0.174 31.902 31.700 0.046 0.000 0.778 137 S N -2.379 113.376 115.700 0.092 0.000 2.447 137 S HA -0.163 4.288 4.470 -0.031 0.000 0.233 137 S C 1.800 176.418 174.600 0.030 0.000 1.006 137 S CA 0.892 59.130 58.200 0.064 0.000 0.957 137 S CB -1.277 61.961 63.200 0.064 0.000 0.773 137 S HN 0.317 nan 8.310 nan 0.000 0.507 138 H N 0.964 120.039 119.070 0.008 0.000 2.516 138 H HA 0.096 4.633 4.556 -0.031 0.000 0.284 138 H C 2.426 177.773 175.328 0.031 0.000 0.999 138 H CA 1.628 57.681 56.048 0.007 0.000 1.303 138 H CB 0.194 29.949 29.762 -0.011 0.000 1.452 138 H HN 0.712 nan 8.280 nan 0.000 0.530 139 T N -3.133 111.519 114.554 0.165 0.000 3.044 139 T HA 0.195 4.527 4.350 -0.031 0.000 0.255 139 T C 1.809 176.596 174.700 0.144 0.000 1.073 139 T CA 0.844 63.051 62.100 0.179 0.000 1.125 139 T CB 0.329 69.275 68.868 0.130 0.000 0.908 139 T HN 0.437 nan 8.240 nan 0.000 0.480 140 G N 1.017 109.874 108.800 0.095 0.000 2.179 140 G HA2 -0.262 3.679 3.960 -0.031 0.000 0.260 140 G HA3 -0.262 3.679 3.960 -0.031 0.000 0.260 140 G C 0.353 175.278 174.900 0.042 0.000 0.977 140 G CA 0.349 45.488 45.100 0.065 0.000 0.641 140 G HN 1.472 nan 8.290 nan 0.000 0.533 141 C N -1.302 118.024 119.300 0.044 0.000 3.080 141 C HA 0.867 5.309 4.460 -0.031 0.000 0.307 141 C C -1.027 173.988 174.990 0.042 0.000 1.311 141 C CA -0.746 58.290 59.018 0.031 0.000 1.533 141 C CB 2.387 30.134 27.740 0.013 0.000 1.970 141 C HN 0.383 nan 8.230 nan 0.000 0.467 142 D N 1.762 122.188 120.400 0.044 0.000 2.473 142 D HA 0.384 5.006 4.640 -0.031 0.000 0.253 142 D C -1.085 175.256 176.300 0.069 0.000 1.233 142 D CA -0.133 53.899 54.000 0.054 0.000 0.908 142 D CB 1.535 42.362 40.800 0.044 0.000 1.170 142 D HN 0.738 nan 8.370 nan 0.000 0.558 143 L N 5.249 126.528 121.223 0.094 0.000 2.407 143 L HA 0.324 4.645 4.340 -0.031 0.000 0.282 143 L C -0.762 176.164 176.870 0.093 0.000 1.110 143 L CA 0.024 54.936 54.840 0.119 0.000 0.863 143 L CB -0.076 42.083 42.059 0.165 0.000 1.207 143 L HN 0.365 nan 8.230 nan 0.000 0.454 144 L N 7.446 128.715 121.223 0.076 0.000 2.436 144 L HA 0.285 4.606 4.340 -0.031 0.000 0.265 144 L C -1.075 175.825 176.870 0.049 0.000 1.168 144 L CA -1.635 53.238 54.840 0.055 0.000 0.815 144 L CB 0.106 42.188 42.059 0.039 0.000 1.109 144 L HN 0.440 nan 8.230 nan 0.000 0.462 145 P HA -0.256 nan 4.420 nan 0.000 0.218 145 P C 1.536 178.834 177.300 -0.003 0.000 1.154 145 P CA 1.237 64.348 63.100 0.017 0.000 0.872 145 P CB 0.184 31.890 31.700 0.009 0.000 0.790 146 E N -1.001 119.198 120.200 -0.001 0.000 2.085 146 E HA -0.190 4.141 4.350 -0.031 0.000 0.194 146 E C 1.819 178.415 176.600 -0.007 0.000 0.994 146 E CA 2.125 58.517 56.400 -0.014 0.000 0.801 146 E CB -1.736 27.956 29.700 -0.014 0.000 0.743 146 E HN 0.360 nan 8.360 nan 0.000 0.453 147 T N -0.007 114.563 114.554 0.026 0.000 2.904 147 T HA -0.027 4.305 4.350 -0.031 0.000 0.267 147 T C 1.977 176.729 174.700 0.086 0.000 1.059 147 T CA 1.095 63.239 62.100 0.073 0.000 1.137 147 T CB -0.200 68.738 68.868 0.117 0.000 0.879 147 T HN 0.254 nan 8.240 nan 0.000 0.467 148 V N 1.750 121.688 119.914 0.040 0.000 2.295 148 V HA -0.101 4.000 4.120 -0.031 0.000 0.246 148 V C 2.910 178.930 176.094 -0.124 0.000 1.049 148 V CA 2.017 64.310 62.300 -0.011 0.000 1.024 148 V CB -1.408 30.413 31.823 -0.003 0.000 0.648 148 V HN 0.573 nan 8.190 nan 0.000 0.447 149 G N -0.522 108.204 108.800 -0.124 0.000 2.440 149 G HA2 -0.311 3.630 3.960 -0.031 0.000 0.218 149 G HA3 -0.311 3.630 3.960 -0.031 0.000 0.218 149 G C 1.738 176.580 174.900 -0.097 0.000 1.154 149 G CA 1.006 46.008 45.100 -0.163 0.000 0.767 149 G HN 0.427 nan 8.290 nan 0.000 0.552 150 R N -0.309 120.178 120.500 -0.023 0.000 2.081 150 R HA 0.097 4.418 4.340 -0.031 0.000 0.235 150 R C 2.540 178.944 176.300 0.174 0.000 1.131 150 R CA 0.984 57.109 56.100 0.041 0.000 0.960 150 R CB -0.298 30.000 30.300 -0.003 0.000 0.856 150 R HN 0.393 nan 8.270 nan 0.000 0.436 151 L N -0.150 121.181 121.223 0.180 0.000 2.156 151 L HA -0.009 4.312 4.340 -0.031 0.000 0.208 151 L C 2.451 179.363 176.870 0.069 0.000 1.095 151 L CA 0.849 55.788 54.840 0.166 0.000 0.770 151 L CB -0.308 41.832 42.059 0.135 0.000 0.914 151 L HN 0.271 nan 8.230 nan 0.000 0.439 152 A N -0.054 122.730 122.820 -0.061 0.000 2.125 152 A HA -0.181 4.121 4.320 -0.031 0.000 0.219 152 A C 2.200 179.776 177.584 -0.013 0.000 1.156 152 A CA 1.242 53.200 52.037 -0.132 0.000 0.671 152 A CB -0.310 18.263 19.000 -0.712 0.000 0.794 152 A HN 0.334 nan 8.150 nan 0.000 0.459 153 K N -0.340 120.064 120.400 0.008 0.000 2.288 153 K HA 0.051 4.353 4.320 -0.031 0.000 0.201 153 K C 0.101 176.736 176.600 0.058 0.000 1.048 153 K CA 0.274 56.582 56.287 0.035 0.000 0.956 153 K CB -0.143 32.384 32.500 0.044 0.000 0.746 153 K HN 0.314 nan 8.250 nan 0.000 0.461 154 V N 1.851 121.807 119.914 0.071 0.000 2.637 154 V HA -0.100 4.001 4.120 -0.031 0.000 0.296 154 V C 1.487 177.613 176.094 0.053 0.000 1.046 154 V CA 0.187 62.520 62.300 0.056 0.000 1.066 154 V CB 1.386 33.233 31.823 0.040 0.000 0.968 154 V HN 0.107 nan 8.190 nan 0.000 0.483 155 K N 4.029 124.451 120.400 0.038 0.000 2.009 155 K HA -0.145 4.156 4.320 -0.031 0.000 0.210 155 K C 1.555 178.172 176.600 0.028 0.000 1.049 155 K CA 2.028 58.335 56.287 0.034 0.000 0.929 155 K CB -0.503 32.011 32.500 0.023 0.000 0.714 155 K HN 1.024 nan 8.250 nan 0.000 0.440 156 N N 0.335 119.044 118.700 0.016 0.000 2.314 156 N HA 0.051 4.772 4.740 -0.031 0.000 0.200 156 N C 0.130 175.624 175.510 -0.027 0.000 1.135 156 N CA 0.110 53.156 53.050 -0.006 0.000 0.835 156 N CB -0.348 38.137 38.487 -0.003 0.000 0.989 156 N HN 0.399 nan 8.380 nan 0.000 0.478 157 I N 1.722 122.299 120.570 0.012 0.000 2.291 157 I HA 0.147 4.298 4.170 -0.031 0.000 0.292 157 I C 0.777 176.938 176.117 0.075 0.000 1.064 157 I CA -0.547 60.767 61.300 0.023 0.000 1.269 157 I CB 0.627 38.672 38.000 0.075 0.000 1.418 157 I HN 0.023 nan 8.210 nan 0.000 0.485 158 I N 2.234 122.697 120.570 -0.179 0.000 4.227 158 I HA 0.629 4.781 4.170 -0.031 0.000 0.334 158 I C 0.628 176.129 176.117 -1.027 0.000 1.341 158 I CA -0.117 60.957 61.300 -0.378 0.000 1.123 158 I CB 0.607 38.389 38.000 -0.363 0.000 1.097 158 I HN 0.458 nan 8.210 nan 0.000 0.399 159 G N 0.754 108.843 108.800 -1.186 0.000 2.495 159 G HA2 0.617 4.558 3.960 -0.031 0.000 0.294 159 G HA3 0.617 4.558 3.960 -0.031 0.000 0.294 159 G C -2.191 172.367 174.900 -0.570 0.000 1.397 159 G CA -0.548 43.746 45.100 -1.343 0.000 0.790 159 G HN 0.173 nan 8.290 nan 0.000 0.486 160 I N -0.250 120.178 120.570 -0.238 0.000 2.619 160 I HA 0.607 4.759 4.170 -0.031 0.000 0.292 160 I C -0.632 175.498 176.117 0.021 0.000 1.100 160 I CA -1.012 60.294 61.300 0.011 0.000 1.043 160 I CB 2.115 40.239 38.000 0.207 0.000 1.239 160 I HN 0.449 nan 8.210 nan 0.000 0.420 161 K N 6.507 126.918 120.400 0.017 0.000 2.263 161 K HA 0.228 4.530 4.320 -0.031 0.000 0.282 161 K C -0.698 175.959 176.600 0.095 0.000 1.089 161 K CA -0.353 55.922 56.287 -0.019 0.000 0.907 161 K CB 0.634 33.039 32.500 -0.158 0.000 1.148 161 K HN 0.442 nan 8.250 nan 0.000 0.470 162 E N 3.491 123.704 120.200 0.022 0.000 2.055 162 E HA 0.220 4.551 4.350 -0.031 0.000 0.274 162 E C -0.735 175.866 176.600 0.001 0.000 0.949 162 E CA -0.154 56.299 56.400 0.087 0.000 0.775 162 E CB 1.567 31.407 29.700 0.233 0.000 1.097 162 E HN 0.709 nan 8.360 nan 0.000 0.404 163 A N 3.065 125.934 122.820 0.082 0.000 2.574 163 A HA 0.062 4.363 4.320 -0.031 0.000 0.283 163 A C 1.463 179.070 177.584 0.039 0.000 1.270 163 A CA 0.184 52.250 52.037 0.047 0.000 0.945 163 A CB -0.206 18.885 19.000 0.152 0.000 1.127 163 A HN 0.525 nan 8.150 nan 0.000 0.522 164 T N -3.875 110.712 114.554 0.055 0.000 2.951 164 T HA 0.227 4.558 4.350 -0.031 0.000 0.268 164 T C 1.721 176.438 174.700 0.028 0.000 1.073 164 T CA 1.313 63.442 62.100 0.048 0.000 1.134 164 T CB -0.352 68.554 68.868 0.064 0.000 0.884 164 T HN 1.620 nan 8.240 nan 0.000 0.479 165 G N 1.769 110.585 108.800 0.027 0.000 2.184 165 G HA2 -0.317 3.625 3.960 -0.031 0.000 0.264 165 G HA3 -0.317 3.625 3.960 -0.031 0.000 0.264 165 G C -0.005 174.924 174.900 0.049 0.000 0.975 165 G CA 0.234 45.346 45.100 0.021 0.000 0.642 165 G HN 0.842 nan 8.290 nan 0.000 0.536 166 N N 0.199 118.939 118.700 0.067 0.000 2.500 166 N HA 0.485 5.207 4.740 -0.031 0.000 0.236 166 N C 1.670 177.230 175.510 0.083 0.000 1.022 166 N CA -0.710 52.376 53.050 0.060 0.000 0.935 166 N CB 0.150 38.666 38.487 0.050 0.000 1.147 166 N HN 0.187 nan 8.380 nan 0.000 0.512 167 L N 2.318 123.580 121.223 0.066 0.000 2.362 167 L HA -0.099 4.222 4.340 -0.031 0.000 0.219 167 L C 2.448 179.310 176.870 -0.012 0.000 1.134 167 L CA 0.814 55.685 54.840 0.051 0.000 0.807 167 L CB -0.507 41.567 42.059 0.025 0.000 0.927 167 L HN 0.678 nan 8.230 nan 0.000 0.447 168 T N -3.485 111.067 114.554 -0.003 0.000 2.929 168 T HA -0.143 4.188 4.350 -0.031 0.000 0.271 168 T C 1.991 176.679 174.700 -0.020 0.000 1.085 168 T CA 0.443 62.531 62.100 -0.020 0.000 1.125 168 T CB -0.211 68.652 68.868 -0.009 0.000 0.874 168 T HN 0.188 nan 8.240 nan 0.000 0.494 169 R N 0.931 121.438 120.500 0.012 0.000 2.152 169 R HA 0.056 4.377 4.340 -0.031 0.000 0.232 169 R C 2.478 178.769 176.300 -0.014 0.000 1.117 169 R CA 0.689 56.807 56.100 0.030 0.000 0.981 169 R CB -1.345 29.015 30.300 0.099 0.000 0.870 169 R HN 0.422 nan 8.270 nan 0.000 0.451 170 V N 2.112 121.956 119.914 -0.117 0.000 2.233 170 V HA -0.263 3.838 4.120 -0.031 0.000 0.247 170 V C 1.956 177.957 176.094 -0.154 0.000 1.050 170 V CA 1.956 64.091 62.300 -0.275 0.000 1.010 170 V CB -0.448 31.046 31.823 -0.549 0.000 0.637 170 V HN 0.334 nan 8.190 nan 0.000 0.444 171 N N -0.704 117.920 118.700 -0.127 0.000 2.446 171 N HA -0.076 4.645 4.740 -0.031 0.000 0.179 171 N C 1.912 177.391 175.510 -0.051 0.000 1.054 171 N CA 0.680 53.679 53.050 -0.085 0.000 0.905 171 N CB -0.006 38.430 38.487 -0.084 0.000 0.973 171 N HN 0.613 nan 8.380 nan 0.000 0.448 172 Q N 0.399 120.175 119.800 -0.039 0.000 2.079 172 Q HA 0.023 4.345 4.340 -0.031 0.000 0.200 172 Q C 1.950 177.938 176.000 -0.020 0.000 0.974 172 Q CA 0.906 56.695 55.803 -0.023 0.000 0.840 172 Q CB 0.141 28.872 28.738 -0.011 0.000 0.898 172 Q HN 0.367 nan 8.270 nan 0.000 0.430 173 I N 0.564 121.129 120.570 -0.009 0.000 2.233 173 I HA -0.236 3.915 4.170 -0.031 0.000 0.243 173 I C 2.477 178.583 176.117 -0.017 0.000 1.093 173 I CA 0.895 62.192 61.300 -0.004 0.000 1.380 173 I CB -0.208 37.828 38.000 0.060 0.000 1.067 173 I HN 0.105 nan 8.210 nan 0.000 0.413 174 K N 1.438 121.840 120.400 0.002 0.000 2.074 174 K HA -0.270 4.031 4.320 -0.031 0.000 0.209 174 K C 2.000 178.596 176.600 -0.005 0.000 1.048 174 K CA 2.163 58.461 56.287 0.018 0.000 0.926 174 K CB -0.139 32.358 32.500 -0.005 0.000 0.713 174 K HN 0.497 nan 8.250 nan 0.000 0.444 175 E N -0.090 120.097 120.200 -0.022 0.000 2.347 175 E HA -0.156 4.176 4.350 -0.031 0.000 0.196 175 E C 1.357 177.935 176.600 -0.036 0.000 1.008 175 E CA 0.595 56.980 56.400 -0.025 0.000 0.852 175 E CB 0.120 29.804 29.700 -0.026 0.000 0.783 175 E HN 0.191 nan 8.360 nan 0.000 0.505 176 L N 1.125 122.315 121.223 -0.055 0.000 2.554 176 L HA 0.177 4.498 4.340 -0.031 0.000 0.225 176 L C 0.718 177.515 176.870 -0.121 0.000 1.104 176 L CA 0.188 54.981 54.840 -0.078 0.000 0.866 176 L CB 0.906 42.916 42.059 -0.081 0.000 1.047 176 L HN 0.207 nan 8.230 nan 0.000 0.468 177 V N -4.329 115.505 119.914 -0.134 0.000 3.113 177 V HA 0.791 4.892 4.120 -0.031 0.000 0.316 177 V C 0.324 176.383 176.094 -0.057 0.000 1.125 177 V CA -0.784 61.399 62.300 -0.195 0.000 1.026 177 V CB 1.434 32.978 31.823 -0.464 0.000 1.080 177 V HN 0.143 nan 8.190 nan 0.000 0.444 178 S N 0.051 115.740 115.700 -0.018 0.000 2.600 178 S HA 0.126 4.578 4.470 -0.031 0.000 0.265 178 S C 0.659 175.318 174.600 0.098 0.000 1.325 178 S CA 0.490 58.716 58.200 0.043 0.000 1.002 178 S CB 0.911 64.142 63.200 0.052 0.000 0.921 178 S HN 0.818 nan 8.310 nan 0.000 0.554 179 D N 0.414 120.862 120.400 0.080 0.000 2.264 179 D HA -0.057 4.565 4.640 -0.031 0.000 0.208 179 D C 0.959 177.315 176.300 0.093 0.000 0.966 179 D CA 1.297 55.354 54.000 0.094 0.000 0.864 179 D CB -0.561 40.279 40.800 0.068 0.000 0.933 179 D HN 0.893 nan 8.370 nan 0.000 0.499 180 D N -1.142 119.305 120.400 0.077 0.000 2.349 180 D HA 0.022 4.644 4.640 -0.031 0.000 0.214 180 D C 0.232 176.546 176.300 0.024 0.000 1.063 180 D CA -0.566 53.447 54.000 0.021 0.000 0.847 180 D CB -0.908 39.903 40.800 0.018 0.000 0.933 180 D HN 0.305 nan 8.370 nan 0.000 0.513 181 F N 1.612 121.538 119.950 -0.040 0.000 2.543 181 F HA 0.204 4.712 4.527 -0.031 0.000 0.375 181 F C 0.146 175.924 175.800 -0.037 0.000 1.075 181 F CA -0.486 57.493 58.000 -0.033 0.000 1.225 181 F CB 0.787 39.789 39.000 0.003 0.000 1.099 181 F HN -0.289 nan 8.300 nan 0.000 0.561 182 V N 7.305 126.940 119.914 -0.466 0.000 2.498 182 V HA 0.187 4.288 4.120 -0.031 0.000 0.279 182 V C -0.360 175.731 176.094 -0.005 0.000 1.048 182 V CA -0.638 61.511 62.300 -0.251 0.000 0.967 182 V CB 1.209 32.874 31.823 -0.263 0.000 0.988 182 V HN 0.392 nan 8.190 nan 0.000 0.473 183 L N 6.826 128.317 121.223 0.446 0.000 2.316 183 L HA 0.575 4.896 4.340 -0.031 0.000 0.280 183 L C -0.380 176.783 176.870 0.487 0.000 1.006 183 L CA 0.036 55.142 54.840 0.443 0.000 0.836 183 L CB 1.106 43.385 42.059 0.367 0.000 1.221 183 L HN 0.448 nan 8.230 nan 0.000 0.418 184 L N 1.462 122.848 121.223 0.272 0.000 2.365 184 L HA 0.538 4.859 4.340 -0.031 0.000 0.273 184 L C 0.492 177.083 176.870 -0.465 0.000 1.000 184 L CA -0.565 54.286 54.840 0.018 0.000 0.819 184 L CB 2.127 44.166 42.059 -0.033 0.000 1.284 184 L HN 0.526 nan 8.230 nan 0.000 0.418 185 S N 1.099 116.241 115.700 -0.929 0.000 2.549 185 S HA 0.337 4.788 4.470 -0.031 0.000 0.279 185 S C 0.837 175.148 174.600 -0.482 0.000 1.321 185 S CA -0.003 57.509 58.200 -1.146 0.000 1.054 185 S CB 0.944 63.583 63.200 -0.936 0.000 0.899 185 S HN 0.813 nan 8.310 nan 0.000 0.497 186 G N 2.590 111.180 108.800 -0.350 0.000 3.690 186 G HA2 0.249 4.190 3.960 -0.031 0.000 0.283 186 G HA3 0.249 4.190 3.960 -0.031 0.000 0.283 186 G C -0.536 174.284 174.900 -0.134 0.000 1.057 186 G CA -0.352 44.637 45.100 -0.186 0.000 0.821 186 G HN 0.702 nan 8.290 nan 0.000 0.526 187 D N -0.371 119.919 120.400 -0.184 0.000 2.421 187 D HA 0.231 4.852 4.640 -0.031 0.000 0.254 187 D C 0.681 176.878 176.300 -0.172 0.000 1.238 187 D CA -0.528 53.378 54.000 -0.156 0.000 0.919 187 D CB 1.101 41.822 40.800 -0.131 0.000 1.152 187 D HN -0.150 nan 8.370 nan 0.000 0.552 188 D N 2.501 122.813 120.400 -0.147 0.000 2.116 188 D HA -0.200 4.421 4.640 -0.031 0.000 0.193 188 D C 1.778 177.765 176.300 -0.522 0.000 0.998 188 D CA 1.314 55.136 54.000 -0.296 0.000 0.836 188 D CB 0.152 40.889 40.800 -0.104 0.000 0.951 188 D HN 0.553 nan 8.370 nan 0.000 0.449 189 A N 0.617 123.285 122.820 -0.253 0.000 2.067 189 A HA -0.110 4.191 4.320 -0.031 0.000 0.219 189 A C 2.086 179.622 177.584 -0.079 0.000 1.158 189 A CA 1.824 53.791 52.037 -0.118 0.000 0.661 189 A CB -0.134 18.874 19.000 0.014 0.000 0.801 189 A HN 0.296 nan 8.150 nan 0.000 0.452 190 S N -1.893 113.757 115.700 -0.084 0.000 2.578 190 S HA 0.549 5.000 4.470 -0.031 0.000 0.231 190 S C 1.494 176.106 174.600 0.021 0.000 0.994 190 S CA 0.572 58.766 58.200 -0.011 0.000 0.956 190 S CB 0.215 63.425 63.200 0.017 0.000 0.870 190 S HN 0.652 nan 8.310 nan 0.000 0.494 191 A N 1.908 124.693 122.820 -0.057 0.000 1.930 191 A HA 0.135 4.437 4.320 -0.031 0.000 0.217 191 A C 2.039 179.689 177.584 0.111 0.000 1.175 191 A CA 1.296 53.320 52.037 -0.021 0.000 0.627 191 A CB -0.693 18.236 19.000 -0.118 0.000 0.815 191 A HN 0.524 nan 8.150 nan 0.000 0.443 192 L N 0.242 121.522 121.223 0.095 0.000 2.027 192 L HA -0.140 4.182 4.340 -0.031 0.000 0.206 192 L C 1.634 178.589 176.870 0.142 0.000 1.074 192 L CA 2.429 57.368 54.840 0.165 0.000 0.745 192 L CB -0.785 41.377 42.059 0.172 0.000 0.898 192 L HN 0.329 nan 8.230 nan 0.000 0.433 193 D N -0.755 119.696 120.400 0.085 0.000 2.116 193 D HA -0.285 4.337 4.640 -0.031 0.000 0.193 193 D C 2.065 178.385 176.300 0.033 0.000 0.998 193 D CA 1.734 55.745 54.000 0.020 0.000 0.836 193 D CB -0.486 40.331 40.800 0.028 0.000 0.951 193 D HN 0.394 nan 8.370 nan 0.000 0.449 194 F N 0.791 120.719 119.950 -0.037 0.000 2.091 194 F HA -0.220 4.287 4.527 -0.033 0.000 0.299 194 F C 2.451 178.231 175.800 -0.033 0.000 1.103 194 F CA 1.490 59.470 58.000 -0.033 0.000 1.228 194 F CB -0.169 38.820 39.000 -0.018 0.000 0.984 194 F HN -0.115 nan 8.300 nan 0.000 0.477 195 M N -0.564 119.189 119.600 0.256 0.000 2.132 195 M HA -0.237 4.224 4.480 -0.031 0.000 0.263 195 M C 2.331 178.685 176.300 0.090 0.000 1.065 195 M CA 1.712 57.135 55.300 0.204 0.000 1.122 195 M CB -0.614 32.169 32.600 0.306 0.000 1.365 195 M HN 0.252 nan 8.290 nan 0.000 0.411 196 Q N 0.819 120.552 119.800 -0.113 0.000 2.181 196 Q HA -0.146 4.176 4.340 -0.031 0.000 0.205 196 Q C 1.717 177.478 176.000 -0.397 0.000 0.980 196 Q CA 1.144 56.523 55.803 -0.707 0.000 0.862 196 Q CB -0.058 28.111 28.738 -0.948 0.000 0.905 196 Q HN 0.521 nan 8.270 nan 0.000 0.429 197 L N -1.348 119.712 121.223 -0.271 0.000 2.552 197 L HA 0.070 4.391 4.340 -0.031 0.000 0.227 197 L C 1.173 177.898 176.870 -0.241 0.000 1.146 197 L CA 0.680 55.371 54.840 -0.249 0.000 0.858 197 L CB 0.258 42.156 42.059 -0.268 0.000 0.969 197 L HN 0.521 nan 8.230 nan 0.000 0.451 198 G N -1.115 107.551 108.800 -0.224 0.000 2.227 198 G HA2 -0.164 3.777 3.960 -0.031 0.000 0.168 198 G HA3 -0.164 3.777 3.960 -0.031 0.000 0.168 198 G C 0.525 175.192 174.900 -0.387 0.000 1.006 198 G CA -0.454 44.508 45.100 -0.230 0.000 0.684 198 G HN 0.433 nan 8.290 nan 0.000 0.489 199 G N -0.799 107.789 108.800 -0.352 0.000 2.544 199 G HA2 0.452 4.393 3.960 -0.031 0.000 0.242 199 G HA3 0.452 4.393 3.960 -0.031 0.000 0.242 199 G C 0.305 175.118 174.900 -0.144 0.000 1.247 199 G CA 0.127 45.100 45.100 -0.211 0.000 0.840 199 G HN 0.469 nan 8.290 nan 0.000 0.578 200 H N -0.250 118.949 119.070 0.214 0.000 2.586 200 H HA 0.416 4.953 4.556 -0.032 0.000 0.273 200 H C 1.279 176.681 175.328 0.124 0.000 0.997 200 H CA 0.632 56.764 56.048 0.140 0.000 1.177 200 H CB 0.838 30.662 29.762 0.104 0.000 1.471 200 H HN 0.898 nan 8.280 nan 0.000 0.538 201 G N -0.488 108.450 108.800 0.230 0.000 2.351 201 G HA2 0.247 4.188 3.960 -0.031 0.000 0.279 201 G HA3 0.247 4.188 3.960 -0.031 0.000 0.279 201 G C -1.954 172.979 174.900 0.055 0.000 1.297 201 G CA -0.147 45.032 45.100 0.132 0.000 0.886 201 G HN 0.153 nan 8.290 nan 0.000 0.493 202 V N 0.110 120.020 119.914 -0.006 0.000 2.851 202 V HA 0.678 4.780 4.120 -0.031 0.000 0.307 202 V C -0.954 175.092 176.094 -0.080 0.000 1.129 202 V CA -0.873 61.375 62.300 -0.086 0.000 0.932 202 V CB 1.606 33.384 31.823 -0.075 0.000 1.024 202 V HN 0.783 nan 8.190 nan 0.000 0.426 203 I N 5.725 126.220 120.570 -0.125 0.000 2.301 203 I HA 0.425 4.577 4.170 -0.031 0.000 0.292 203 I C 0.278 176.333 176.117 -0.103 0.000 1.046 203 I CA 0.259 61.485 61.300 -0.124 0.000 1.282 203 I CB 1.432 39.324 38.000 -0.180 0.000 1.409 203 I HN 0.631 nan 8.210 nan 0.000 0.484 204 S N 4.577 120.243 115.700 -0.057 0.000 2.503 204 S HA 0.446 4.897 4.470 -0.031 0.000 0.301 204 S C 0.695 175.314 174.600 0.031 0.000 1.087 204 S CA -0.699 57.501 58.200 -0.001 0.000 1.042 204 S CB 1.896 65.113 63.200 0.029 0.000 1.043 204 S HN 0.355 nan 8.310 nan 0.000 0.489 205 V N 4.237 124.203 119.914 0.085 0.000 2.426 205 V HA -0.038 4.064 4.120 -0.031 0.000 0.242 205 V C 2.514 178.667 176.094 0.098 0.000 1.036 205 V CA 1.948 64.293 62.300 0.076 0.000 1.044 205 V CB -1.136 30.733 31.823 0.076 0.000 0.688 205 V HN 0.945 nan 8.190 nan 0.000 0.462 206 T N 1.144 115.797 114.554 0.165 0.000 2.737 206 T HA -0.246 4.085 4.350 -0.031 0.000 0.269 206 T C 2.012 176.811 174.700 0.165 0.000 1.040 206 T CA 1.755 63.968 62.100 0.188 0.000 1.142 206 T CB -0.473 68.597 68.868 0.338 0.000 0.861 206 T HN 0.557 nan 8.240 nan 0.000 0.456 207 A N 2.073 124.991 122.820 0.163 0.000 2.076 207 A HA -0.166 4.136 4.320 -0.031 0.000 0.220 207 A C 2.211 179.983 177.584 0.313 0.000 1.160 207 A CA 1.250 53.401 52.037 0.190 0.000 0.653 207 A CB -0.595 18.483 19.000 0.130 0.000 0.801 207 A HN 0.470 nan 8.150 nan 0.000 0.455 208 N N -0.126 118.725 118.700 0.251 0.000 2.205 208 N HA -0.148 4.573 4.740 -0.031 0.000 0.186 208 N C 1.468 177.108 175.510 0.217 0.000 1.015 208 N CA 2.174 55.397 53.050 0.287 0.000 0.862 208 N CB -0.024 38.543 38.487 0.133 0.000 0.986 208 N HN 0.632 nan 8.380 nan 0.000 0.429 209 V N -4.504 115.503 119.914 0.156 0.000 3.432 209 V HA 0.618 4.719 4.120 -0.031 0.000 0.298 209 V C 0.541 176.720 176.094 0.142 0.000 1.464 209 V CA 0.149 62.491 62.300 0.069 0.000 1.046 209 V CB 0.568 32.393 31.823 0.003 0.000 0.887 209 V HN 0.070 nan 8.190 nan 0.000 0.441 210 A N 0.099 123.032 122.820 0.189 0.000 3.045 210 A HA 0.875 5.176 4.320 -0.031 0.000 0.244 210 A C 1.372 179.037 177.584 0.135 0.000 0.917 210 A CA 0.495 52.621 52.037 0.149 0.000 1.075 210 A CB 0.351 19.407 19.000 0.092 0.000 1.202 210 A HN 0.782 nan 8.150 nan 0.000 0.486 211 A N 0.095 123.001 122.820 0.143 0.000 1.902 211 A HA -0.106 4.195 4.320 -0.031 0.000 0.217 211 A C 2.258 179.813 177.584 -0.047 0.000 1.181 211 A CA 2.012 54.057 52.037 0.013 0.000 0.623 211 A CB -0.420 18.403 19.000 -0.295 0.000 0.818 211 A HN 0.597 nan 8.150 nan 0.000 0.443 212 R N -0.157 120.293 120.500 -0.083 0.000 2.062 212 R HA -0.116 4.205 4.340 -0.031 0.000 0.231 212 R C 1.918 178.212 176.300 -0.009 0.000 1.136 212 R CA 1.893 57.955 56.100 -0.063 0.000 0.948 212 R CB -1.421 28.844 30.300 -0.058 0.000 0.845 212 R HN 0.745 nan 8.270 nan 0.000 0.430 213 D N -0.110 120.301 120.400 0.018 0.000 2.104 213 D HA -0.148 4.473 4.640 -0.031 0.000 0.194 213 D C 2.039 178.370 176.300 0.052 0.000 0.994 213 D CA 1.723 55.744 54.000 0.036 0.000 0.830 213 D CB -0.199 40.629 40.800 0.046 0.000 0.959 213 D HN 0.256 nan 8.370 nan 0.000 0.452 214 M N 0.637 120.277 119.600 0.067 0.000 2.086 214 M HA -0.090 4.371 4.480 -0.031 0.000 0.261 214 M C 2.386 178.718 176.300 0.054 0.000 1.067 214 M CA 0.818 56.169 55.300 0.085 0.000 1.116 214 M CB -1.109 31.553 32.600 0.103 0.000 1.348 214 M HN -0.052 nan 8.290 nan 0.000 0.407 215 A N -0.257 122.580 122.820 0.028 0.000 1.902 215 A HA -0.213 4.088 4.320 -0.031 0.000 0.217 215 A C 2.092 179.681 177.584 0.009 0.000 1.181 215 A CA 1.627 53.669 52.037 0.010 0.000 0.623 215 A CB -0.717 18.274 19.000 -0.014 0.000 0.818 215 A HN 0.611 nan 8.150 nan 0.000 0.443 216 Q N -1.383 118.423 119.800 0.010 0.000 2.084 216 Q HA -0.156 4.165 4.340 -0.031 0.000 0.202 216 Q C 2.218 178.229 176.000 0.018 0.000 0.978 216 Q CA 1.635 57.443 55.803 0.008 0.000 0.844 216 Q CB -0.261 28.481 28.738 0.006 0.000 0.898 216 Q HN 0.783 nan 8.270 nan 0.000 0.426 217 M N -0.119 119.504 119.600 0.038 0.000 2.108 217 M HA -0.214 4.248 4.480 -0.031 0.000 0.261 217 M C 1.917 178.241 176.300 0.040 0.000 1.066 217 M CA 1.455 56.787 55.300 0.053 0.000 1.107 217 M CB -0.058 32.597 32.600 0.092 0.000 1.356 217 M HN 0.335 nan 8.290 nan 0.000 0.406 218 C N 0.152 119.477 119.300 0.041 0.000 2.450 218 C HA -0.085 4.356 4.460 -0.031 0.000 0.279 218 C C 2.652 177.646 174.990 0.006 0.000 1.335 218 C CA 0.829 59.868 59.018 0.036 0.000 1.749 218 C CB -0.999 26.766 27.740 0.042 0.000 1.963 218 C HN 0.579 nan 8.230 nan 0.000 0.501 219 K N 0.911 121.311 120.400 -0.000 0.000 2.002 219 K HA -0.106 4.195 4.320 -0.031 0.000 0.209 219 K C 1.940 178.523 176.600 -0.029 0.000 1.048 219 K CA 1.330 57.612 56.287 -0.009 0.000 0.930 219 K CB -0.288 32.210 32.500 -0.003 0.000 0.714 219 K HN 0.425 nan 8.250 nan 0.000 0.438 220 L N 0.681 121.889 121.223 -0.025 0.000 2.043 220 L HA -0.234 4.088 4.340 -0.031 0.000 0.212 220 L C 2.672 179.397 176.870 -0.241 0.000 1.075 220 L CA 1.448 56.266 54.840 -0.037 0.000 0.752 220 L CB -0.620 41.433 42.059 -0.011 0.000 0.891 220 L HN 0.315 nan 8.230 nan 0.000 0.432 221 A N 0.022 122.677 122.820 -0.274 0.000 1.883 221 A HA -0.212 4.089 4.320 -0.031 0.000 0.217 221 A C 2.542 179.858 177.584 -0.448 0.000 1.186 221 A CA 1.908 53.619 52.037 -0.543 0.000 0.624 221 A CB -0.872 18.092 19.000 -0.059 0.000 0.822 221 A HN 0.414 nan 8.150 nan 0.000 0.444 222 A N -0.277 122.444 122.820 -0.165 0.000 1.978 222 A HA -0.181 4.120 4.320 -0.031 0.000 0.220 222 A C 1.785 179.288 177.584 -0.135 0.000 1.170 222 A CA 1.694 53.683 52.037 -0.080 0.000 0.636 222 A CB -0.499 18.492 19.000 -0.014 0.000 0.810 222 A HN 0.665 nan 8.150 nan 0.000 0.448 223 E N -1.640 118.440 120.200 -0.200 0.000 2.502 223 E HA 0.272 4.603 4.350 -0.031 0.000 0.194 223 E C 1.120 177.405 176.600 -0.526 0.000 1.062 223 E CA 0.255 56.503 56.400 -0.254 0.000 0.867 223 E CB -0.100 29.539 29.700 -0.102 0.000 0.888 223 E HN 0.744 nan 8.360 nan 0.000 0.510 224 G N 1.774 110.232 108.800 -0.569 0.000 2.159 224 G HA2 -0.250 3.691 3.960 -0.031 0.000 0.256 224 G HA3 -0.250 3.691 3.960 -0.031 0.000 0.256 224 G C 0.037 174.573 174.900 -0.606 0.000 0.977 224 G CA -0.108 44.658 45.100 -0.556 0.000 0.652 224 G HN 0.390 nan 8.290 nan 0.000 0.531 225 H N 0.156 118.982 119.070 -0.407 0.000 2.799 225 H HA 0.405 4.958 4.556 -0.006 0.000 0.225 225 H C 1.166 176.360 175.328 -0.223 0.000 1.904 225 H CA -0.653 55.267 56.048 -0.213 0.000 1.344 225 H CB -0.518 29.163 29.762 -0.135 0.000 1.744 225 H HN 0.325 nan 8.280 nan 0.000 0.542 226 F N 0.874 120.877 119.950 0.088 0.000 2.206 226 F HA -0.073 4.439 4.527 -0.024 0.000 0.298 226 F C 2.519 178.361 175.800 0.069 0.000 1.090 226 F CA 0.884 58.923 58.000 0.065 0.000 1.323 226 F CB -0.204 38.817 39.000 0.035 0.000 1.028 226 F HN 0.462 nan 8.300 nan 0.000 0.492 227 A N 0.472 123.430 122.820 0.229 0.000 1.902 227 A HA -0.177 4.124 4.320 -0.031 0.000 0.217 227 A C 2.204 179.853 177.584 0.109 0.000 1.181 227 A CA 2.214 54.340 52.037 0.148 0.000 0.623 227 A CB -1.326 17.743 19.000 0.115 0.000 0.818 227 A HN 0.372 nan 8.150 nan 0.000 0.443 228 E N -0.344 119.910 120.200 0.091 0.000 2.077 228 E HA 0.028 4.359 4.350 -0.031 0.000 0.193 228 E C 2.313 178.949 176.600 0.060 0.000 0.989 228 E CA 1.981 58.412 56.400 0.051 0.000 0.800 228 E CB -1.197 28.511 29.700 0.012 0.000 0.746 228 E HN 1.029 nan 8.360 nan 0.000 0.452 229 A N 1.021 123.886 122.820 0.075 0.000 1.940 229 A HA -0.206 4.095 4.320 -0.031 0.000 0.219 229 A C 2.343 179.998 177.584 0.119 0.000 1.176 229 A CA 1.666 53.756 52.037 0.087 0.000 0.631 229 A CB -0.351 18.700 19.000 0.085 0.000 0.814 229 A HN 0.431 nan 8.150 nan 0.000 0.446 230 R N -0.502 120.080 120.500 0.137 0.000 2.120 230 R HA -0.088 4.233 4.340 -0.031 0.000 0.234 230 R C 1.987 178.349 176.300 0.104 0.000 1.123 230 R CA 1.377 57.555 56.100 0.129 0.000 0.975 230 R CB -0.702 29.672 30.300 0.123 0.000 0.866 230 R HN 0.452 nan 8.270 nan 0.000 0.446 231 V N 1.584 121.549 119.914 0.084 0.000 2.343 231 V HA -0.248 3.854 4.120 -0.031 0.000 0.247 231 V C 2.325 178.460 176.094 0.070 0.000 1.051 231 V CA 1.752 64.092 62.300 0.067 0.000 1.036 231 V CB -0.415 31.436 31.823 0.046 0.000 0.654 231 V HN 0.228 nan 8.190 nan 0.000 0.451 232 I N 0.132 120.746 120.570 0.072 0.000 2.163 232 I HA -0.248 3.903 4.170 -0.031 0.000 0.240 232 I C 2.501 178.675 176.117 0.095 0.000 1.081 232 I CA 1.892 63.236 61.300 0.073 0.000 1.353 232 I CB -0.672 37.370 38.000 0.070 0.000 1.054 232 I HN 0.387 nan 8.210 nan 0.000 0.407 233 N N 0.652 119.430 118.700 0.129 0.000 2.094 233 N HA -0.278 4.443 4.740 -0.031 0.000 0.191 233 N C 1.957 177.548 175.510 0.135 0.000 1.023 233 N CA 1.697 54.854 53.050 0.178 0.000 0.857 233 N CB 0.015 38.620 38.487 0.197 0.000 1.013 233 N HN 0.456 nan 8.380 nan 0.000 0.426 234 Q N 0.233 120.106 119.800 0.120 0.000 2.084 234 Q HA -0.134 4.188 4.340 -0.031 0.000 0.202 234 Q C 2.193 178.299 176.000 0.177 0.000 0.978 234 Q CA 1.179 57.056 55.803 0.124 0.000 0.844 234 Q CB -0.075 28.732 28.738 0.116 0.000 0.898 234 Q HN 0.304 nan 8.270 nan 0.000 0.426 235 R N 0.342 120.935 120.500 0.156 0.000 2.120 235 R HA -0.094 4.227 4.340 -0.031 0.000 0.234 235 R C 1.654 178.055 176.300 0.169 0.000 1.123 235 R CA 1.011 57.227 56.100 0.193 0.000 0.975 235 R CB 0.043 30.388 30.300 0.075 0.000 0.866 235 R HN 0.240 nan 8.270 nan 0.000 0.446 236 L N -0.092 121.131 121.223 -0.000 0.000 2.529 236 L HA 0.054 4.376 4.340 -0.031 0.000 0.223 236 L C 2.072 178.675 176.870 -0.445 0.000 1.113 236 L CA -0.227 54.476 54.840 -0.228 0.000 0.861 236 L CB -0.054 41.799 42.059 -0.343 0.000 1.012 236 L HN 0.243 nan 8.230 nan 0.000 0.461 237 M N 1.417 120.896 119.600 -0.201 0.000 2.117 237 M HA -0.071 4.390 4.480 -0.031 0.000 0.262 237 M C -0.793 175.458 176.300 -0.082 0.000 1.065 237 M CA 2.123 57.383 55.300 -0.066 0.000 1.114 237 M CB -1.107 31.518 32.600 0.042 0.000 1.361 237 M HN -0.087 nan 8.290 nan 0.000 0.408 238 P HA -0.138 nan 4.420 nan 0.000 0.216 238 P C 1.682 178.952 177.300 -0.050 0.000 1.150 238 P CA 1.365 64.375 63.100 -0.149 0.000 0.837 238 P CB -0.204 31.311 31.700 -0.309 0.000 0.786 239 L N -1.948 119.231 121.223 -0.073 0.000 2.072 239 L HA -0.165 4.156 4.340 -0.031 0.000 0.205 239 L C 2.610 179.544 176.870 0.106 0.000 1.079 239 L CA 1.239 56.076 54.840 -0.005 0.000 0.752 239 L CB -1.047 40.992 42.059 -0.034 0.000 0.906 239 L HN 0.087 nan 8.230 nan 0.000 0.436 240 H N 0.192 119.324 119.070 0.104 0.000 2.357 240 H HA -0.163 4.374 4.556 -0.032 0.000 0.296 240 H C 2.049 177.501 175.328 0.206 0.000 1.108 240 H CA 1.477 57.614 56.048 0.149 0.000 1.273 240 H CB -0.319 29.501 29.762 0.097 0.000 1.367 240 H HN 0.386 nan 8.280 nan 0.000 0.498 241 N N 0.312 119.168 118.700 0.260 0.000 2.245 241 N HA -0.070 4.652 4.740 -0.031 0.000 0.185 241 N C 1.766 177.412 175.510 0.227 0.000 1.036 241 N CA 0.535 53.709 53.050 0.207 0.000 0.857 241 N CB 0.084 38.637 38.487 0.109 0.000 1.015 241 N HN 0.138 nan 8.380 nan 0.000 0.436 242 K N 1.418 121.902 120.400 0.139 0.000 2.365 242 K HA 0.131 4.433 4.320 -0.031 0.000 0.199 242 K C 1.736 178.382 176.600 0.077 0.000 1.045 242 K CA 0.107 56.451 56.287 0.094 0.000 0.962 242 K CB -0.414 32.112 32.500 0.042 0.000 0.759 242 K HN 0.252 nan 8.250 nan 0.000 0.469 243 L N -0.201 121.069 121.223 0.078 0.000 2.633 243 L HA -0.023 4.298 4.340 -0.031 0.000 0.235 243 L C 0.533 177.172 176.870 -0.385 0.000 1.163 243 L CA 0.612 55.384 54.840 -0.113 0.000 0.859 243 L CB -0.242 41.730 42.059 -0.146 0.000 0.973 243 L HN 0.012 nan 8.230 nan 0.000 0.451 244 F N -2.979 117.004 119.950 0.055 0.000 2.764 244 F HA 0.127 4.635 4.527 -0.032 0.000 0.310 244 F C 1.458 177.276 175.800 0.030 0.000 1.124 244 F CA -0.107 57.923 58.000 0.050 0.000 1.252 244 F CB 0.192 39.229 39.000 0.061 0.000 1.010 244 F HN -0.273 nan 8.300 nan 0.000 0.518 245 V N -0.002 119.983 119.914 0.118 0.000 2.407 245 V HA -0.129 3.973 4.120 -0.031 0.000 0.248 245 V C 0.851 176.969 176.094 0.039 0.000 1.055 245 V CA 1.957 64.295 62.300 0.064 0.000 1.049 245 V CB -0.039 31.793 31.823 0.015 0.000 0.662 245 V HN 0.290 nan 8.190 nan 0.000 0.455 246 E N -0.666 119.547 120.200 0.022 0.000 2.378 246 E HA 0.414 4.745 4.350 -0.031 0.000 0.265 246 E C -2.719 173.901 176.600 0.033 0.000 0.932 246 E CA -2.486 53.923 56.400 0.014 0.000 0.795 246 E CB 1.618 31.305 29.700 -0.022 0.000 1.296 246 E HN 0.088 nan 8.360 nan 0.000 0.438 247 P HA -0.096 nan 4.420 nan 0.000 0.264 247 P C -0.724 176.597 177.300 0.035 0.000 1.193 247 P CA 0.283 63.425 63.100 0.070 0.000 0.763 247 P CB 0.271 31.999 31.700 0.047 0.000 0.810 248 N N 4.665 123.399 118.700 0.056 0.000 2.454 248 N HA 0.006 4.728 4.740 -0.031 0.000 0.260 248 N C -1.705 173.816 175.510 0.018 0.000 1.218 248 N CA -0.943 52.075 53.050 -0.053 0.000 0.904 248 N CB 0.481 38.943 38.487 -0.042 0.000 1.065 248 N HN 0.259 nan 8.380 nan 0.000 0.462 249 P HA 0.221 nan 4.420 nan 0.000 0.250 249 P C 0.880 178.160 177.300 -0.033 0.000 1.808 249 P CA -0.098 62.968 63.100 -0.057 0.000 1.117 249 P CB 0.047 31.726 31.700 -0.034 0.000 1.602 250 I N 1.095 121.652 120.570 -0.022 0.000 2.127 250 I HA -0.149 4.002 4.170 -0.031 0.000 0.241 250 I C -0.574 175.561 176.117 0.031 0.000 1.075 250 I CA 1.644 62.948 61.300 0.007 0.000 1.334 250 I CB -1.882 36.117 38.000 -0.002 0.000 1.040 250 I HN 0.076 nan 8.210 nan 0.000 0.405 251 P HA -0.146 nan 4.420 nan 0.000 0.215 251 P C 2.001 179.354 177.300 0.089 0.000 1.157 251 P CA 1.125 64.244 63.100 0.032 0.000 0.863 251 P CB 0.015 31.685 31.700 -0.049 0.000 0.787 252 V N -0.096 119.813 119.914 -0.009 0.000 2.515 252 V HA -0.200 3.901 4.120 -0.031 0.000 0.250 252 V C 2.107 178.211 176.094 0.018 0.000 1.058 252 V CA 1.830 64.127 62.300 -0.004 0.000 1.064 252 V CB -0.828 30.959 31.823 -0.060 0.000 0.675 252 V HN 0.031 nan 8.190 nan 0.000 0.461 253 K N -1.341 119.076 120.400 0.029 0.000 2.097 253 K HA -0.230 4.072 4.320 -0.031 0.000 0.205 253 K C 1.846 178.471 176.600 0.042 0.000 1.050 253 K CA 1.993 58.294 56.287 0.023 0.000 0.938 253 K CB -0.334 32.183 32.500 0.029 0.000 0.718 253 K HN 0.702 nan 8.250 nan 0.000 0.442 254 W N 1.471 122.742 121.300 -0.049 0.000 2.358 254 W HA -0.190 4.451 4.660 -0.031 0.000 0.303 254 W C 2.100 178.591 176.519 -0.046 0.000 1.208 254 W CA 2.013 59.332 57.345 -0.043 0.000 1.274 254 W CB -0.267 29.170 29.460 -0.038 0.000 1.138 254 W HN 0.062 nan 8.180 nan 0.000 0.515 255 A N -0.350 122.499 122.820 0.047 0.000 1.908 255 A HA -0.250 4.051 4.320 -0.031 0.000 0.218 255 A C 1.993 179.414 177.584 -0.271 0.000 1.181 255 A CA 1.960 53.918 52.037 -0.132 0.000 0.627 255 A CB -1.522 17.508 19.000 0.051 0.000 0.818 255 A HN 0.419 nan 8.150 nan 0.000 0.445 256 C N -0.731 118.453 119.300 -0.194 0.000 2.413 256 C HA -0.101 4.341 4.460 -0.031 0.000 0.276 256 C C 2.725 177.550 174.990 -0.275 0.000 1.236 256 C CA 1.400 60.289 59.018 -0.215 0.000 1.735 256 C CB -0.949 26.703 27.740 -0.146 0.000 2.031 256 C HN 0.711 nan 8.230 nan 0.000 0.474 257 K N 0.824 121.039 120.400 -0.309 0.000 2.032 257 K HA -0.229 4.072 4.320 -0.031 0.000 0.209 257 K C 1.998 178.347 176.600 -0.418 0.000 1.048 257 K CA 2.027 58.118 56.287 -0.326 0.000 0.927 257 K CB -0.261 32.048 32.500 -0.318 0.000 0.712 257 K HN 0.416 nan 8.250 nan 0.000 0.441 258 E N 0.869 120.668 120.200 -0.668 0.000 2.110 258 E HA -0.135 4.196 4.350 -0.031 0.000 0.193 258 E C 1.721 178.099 176.600 -0.371 0.000 0.988 258 E CA 1.183 57.191 56.400 -0.652 0.000 0.804 258 E CB -0.103 28.941 29.700 -1.092 0.000 0.745 258 E HN 0.365 nan 8.360 nan 0.000 0.458 259 L N -0.969 120.058 121.223 -0.326 0.000 2.610 259 L HA 0.198 4.520 4.340 -0.031 0.000 0.232 259 L C 1.443 178.182 176.870 -0.218 0.000 1.149 259 L CA 0.389 55.087 54.840 -0.237 0.000 0.872 259 L CB -0.246 41.673 42.059 -0.233 0.000 0.992 259 L HN 0.439 nan 8.230 nan 0.000 0.447 260 G N 0.025 108.691 108.800 -0.222 0.000 2.148 260 G HA2 -0.303 3.639 3.960 -0.031 0.000 0.254 260 G HA3 -0.303 3.639 3.960 -0.031 0.000 0.254 260 G C 0.793 175.583 174.900 -0.183 0.000 0.981 260 G CA 0.419 45.413 45.100 -0.178 0.000 0.670 260 G HN 0.355 nan 8.290 nan 0.000 0.528 261 L N -0.476 120.608 121.223 -0.231 0.000 2.240 261 L HA 0.279 4.601 4.340 -0.031 0.000 0.211 261 L C 1.585 178.353 176.870 -0.170 0.000 1.106 261 L CA 1.348 56.039 54.840 -0.249 0.000 0.793 261 L CB -0.032 41.806 42.059 -0.369 0.000 0.927 261 L HN 0.508 nan 8.230 nan 0.000 0.446 262 V N -5.418 114.405 119.914 -0.152 0.000 3.001 262 V HA 0.704 4.805 4.120 -0.031 0.000 0.314 262 V C 0.669 176.703 176.094 -0.100 0.000 1.099 262 V CA -0.377 61.859 62.300 -0.106 0.000 0.989 262 V CB 1.557 33.326 31.823 -0.089 0.000 1.040 262 V HN -0.068 nan 8.190 nan 0.000 0.434 263 A N 2.105 124.883 122.820 -0.071 0.000 1.929 263 A HA 0.330 4.632 4.320 -0.031 0.000 0.216 263 A C 1.324 178.874 177.584 -0.057 0.000 1.176 263 A CA 1.678 53.678 52.037 -0.060 0.000 0.628 263 A CB -0.465 18.510 19.000 -0.041 0.000 0.816 263 A HN 1.747 nan 8.150 nan 0.000 0.444 264 T N -2.521 112.004 114.554 -0.048 0.000 2.896 264 T HA 0.456 4.787 4.350 -0.031 0.000 0.297 264 T C -0.869 173.813 174.700 -0.029 0.000 1.108 264 T CA 0.029 62.109 62.100 -0.033 0.000 1.004 264 T CB 1.904 70.764 68.868 -0.014 0.000 1.159 264 T HN 0.159 nan 8.240 nan 0.000 0.499 265 D N 0.550 120.947 120.400 -0.005 0.000 2.427 265 D HA 0.159 4.781 4.640 -0.031 0.000 0.224 265 D C 0.186 176.508 176.300 0.037 0.000 1.157 265 D CA -0.300 53.713 54.000 0.022 0.000 0.828 265 D CB -0.475 40.373 40.800 0.080 0.000 0.974 265 D HN 0.507 nan 8.370 nan 0.000 0.498 266 T N 0.936 115.503 114.554 0.021 0.000 2.928 266 T HA 0.347 4.678 4.350 -0.031 0.000 0.305 266 T C 0.302 175.012 174.700 0.016 0.000 1.035 266 T CA 0.073 62.185 62.100 0.020 0.000 1.145 266 T CB 0.729 69.605 68.868 0.012 0.000 0.963 266 T HN 0.078 nan 8.240 nan 0.000 0.545 267 L N 2.066 123.299 121.223 0.017 0.000 2.257 267 L HA 0.626 4.948 4.340 -0.031 0.000 0.257 267 L C 0.355 177.231 176.870 0.010 0.000 1.033 267 L CA -1.176 53.672 54.840 0.013 0.000 0.835 267 L CB 1.331 43.398 42.059 0.014 0.000 1.398 267 L HN 0.392 nan 8.230 nan 0.000 0.429 268 R N 0.443 120.949 120.500 0.009 0.000 2.407 268 R HA 0.582 4.903 4.340 -0.031 0.000 0.303 268 R C -1.023 175.280 176.300 0.005 0.000 0.981 268 R CA -0.867 55.238 56.100 0.008 0.000 0.905 268 R CB 1.109 31.415 30.300 0.009 0.000 1.099 268 R HN 0.416 nan 8.270 nan 0.000 0.459 269 L N 4.371 125.597 121.223 0.004 0.000 2.514 269 L HA 0.016 4.337 4.340 -0.031 0.000 0.280 269 L C -0.933 175.935 176.870 -0.003 0.000 1.223 269 L CA -0.816 54.024 54.840 0.000 0.000 0.864 269 L CB 0.367 42.425 42.059 -0.001 0.000 1.118 269 L HN 0.488 nan 8.230 nan 0.000 0.494 270 P HA 0.041 nan 4.420 nan 0.000 0.253 270 P C -0.042 177.255 177.300 -0.005 0.000 1.260 270 P CA 0.141 63.236 63.100 -0.008 0.000 0.800 270 P CB 0.354 32.045 31.700 -0.015 0.000 1.162 271 M N 1.100 120.700 119.600 -0.000 0.000 2.228 271 M HA 0.170 4.631 4.480 -0.031 0.000 0.351 271 M C 0.830 177.132 176.300 0.003 0.000 1.233 271 M CA 0.627 55.929 55.300 0.003 0.000 1.129 271 M CB 0.278 32.883 32.600 0.008 0.000 1.604 271 M HN -0.020 nan 8.290 nan 0.000 0.457 272 T N 1.081 115.636 114.554 0.002 0.000 2.924 272 T HA 0.759 5.090 4.350 -0.031 0.000 0.291 272 T C -2.731 171.971 174.700 0.002 0.000 1.045 272 T CA -2.017 60.084 62.100 0.001 0.000 1.015 272 T CB 1.415 70.281 68.868 -0.005 0.000 1.103 272 T HN 0.305 nan 8.240 nan 0.000 0.496 273 P HA 0.202 nan 4.420 nan 0.000 0.267 273 P C 0.055 177.344 177.300 -0.018 0.000 1.200 273 P CA -0.548 62.557 63.100 0.009 0.000 0.772 273 P CB 0.282 31.990 31.700 0.014 0.000 0.855 274 I N 1.772 122.322 120.570 -0.033 0.000 2.752 274 I HA -0.005 4.146 4.170 -0.031 0.000 0.287 274 I C 0.871 176.907 176.117 -0.136 0.000 1.188 274 I CA 0.155 61.390 61.300 -0.109 0.000 1.427 274 I CB 0.568 38.444 38.000 -0.206 0.000 1.365 274 I HN 0.453 nan 8.210 nan 0.000 0.585 275 T N 2.282 116.756 114.554 -0.135 0.000 2.813 275 T HA 0.094 4.426 4.350 -0.031 0.000 0.297 275 T C 0.877 175.471 174.700 -0.178 0.000 1.036 275 T CA -0.547 61.479 62.100 -0.122 0.000 1.044 275 T CB 0.868 69.682 68.868 -0.090 0.000 0.993 275 T HN 0.599 nan 8.240 nan 0.000 0.535 276 D N 0.550 120.869 120.400 -0.135 0.000 2.123 276 D HA -0.120 4.502 4.640 -0.031 0.000 0.196 276 D C 2.238 178.441 176.300 -0.161 0.000 0.992 276 D CA 1.639 55.554 54.000 -0.142 0.000 0.833 276 D CB -0.645 40.104 40.800 -0.084 0.000 0.954 276 D HN 0.619 nan 8.370 nan 0.000 0.455 277 S N -0.167 115.458 115.700 -0.124 0.000 2.368 277 S HA -0.102 4.349 4.470 -0.031 0.000 0.225 277 S C 2.107 176.619 174.600 -0.148 0.000 1.030 277 S CA 1.792 59.926 58.200 -0.110 0.000 0.999 277 S CB -0.522 62.633 63.200 -0.075 0.000 0.844 277 S HN 0.323 nan 8.310 nan 0.000 0.459 278 G N 1.209 109.900 108.800 -0.181 0.000 2.418 278 G HA2 -0.183 3.758 3.960 -0.031 0.000 0.217 278 G HA3 -0.183 3.758 3.960 -0.031 0.000 0.217 278 G C 1.587 176.262 174.900 -0.376 0.000 1.158 278 G CA 0.604 45.572 45.100 -0.221 0.000 0.771 278 G HN 0.501 nan 8.290 nan 0.000 0.545 279 R N 0.062 120.220 120.500 -0.570 0.000 2.115 279 R HA -0.113 4.209 4.340 -0.031 0.000 0.239 279 R C 2.634 178.600 176.300 -0.557 0.000 1.133 279 R CA 1.692 57.197 56.100 -0.991 0.000 0.935 279 R CB -0.200 29.617 30.300 -0.806 0.000 0.853 279 R HN 0.263 nan 8.270 nan 0.000 0.433 280 E N -0.303 119.728 120.200 -0.281 0.000 2.110 280 E HA -0.132 4.199 4.350 -0.031 0.000 0.193 280 E C 2.054 178.607 176.600 -0.080 0.000 0.988 280 E CA 1.487 57.814 56.400 -0.121 0.000 0.804 280 E CB -0.446 29.207 29.700 -0.078 0.000 0.745 280 E HN 0.350 nan 8.360 nan 0.000 0.458 281 T N 1.331 115.824 114.554 -0.103 0.000 2.684 281 T HA -0.109 4.222 4.350 -0.031 0.000 0.267 281 T C 2.147 176.830 174.700 -0.027 0.000 1.036 281 T CA 1.497 63.562 62.100 -0.057 0.000 1.148 281 T CB -0.244 68.587 68.868 -0.062 0.000 0.863 281 T HN -0.017 nan 8.240 nan 0.000 0.436 282 V N 1.244 121.124 119.914 -0.056 0.000 2.379 282 V HA -0.093 4.008 4.120 -0.031 0.000 0.245 282 V C 2.579 178.778 176.094 0.174 0.000 1.044 282 V CA 1.521 63.856 62.300 0.058 0.000 1.036 282 V CB -0.617 31.263 31.823 0.094 0.000 0.664 282 V HN 0.350 nan 8.190 nan 0.000 0.453 283 R N 0.487 121.102 120.500 0.193 0.000 2.103 283 R HA -0.213 4.109 4.340 -0.031 0.000 0.242 283 R C 2.250 178.633 176.300 0.139 0.000 1.142 283 R CA 1.861 58.113 56.100 0.254 0.000 0.960 283 R CB -0.423 30.023 30.300 0.244 0.000 0.858 283 R HN 0.492 nan 8.270 nan 0.000 0.439 284 A N 0.391 123.264 122.820 0.088 0.000 1.930 284 A HA -0.045 4.256 4.320 -0.031 0.000 0.217 284 A C 2.292 179.932 177.584 0.093 0.000 1.175 284 A CA 1.507 53.590 52.037 0.077 0.000 0.627 284 A CB -0.576 18.453 19.000 0.049 0.000 0.815 284 A HN 0.540 nan 8.150 nan 0.000 0.443 285 A N -0.325 122.540 122.820 0.075 0.000 1.930 285 A HA 0.052 4.353 4.320 -0.031 0.000 0.217 285 A C 2.127 179.766 177.584 0.093 0.000 1.175 285 A CA 1.283 53.357 52.037 0.060 0.000 0.627 285 A CB -0.511 18.507 19.000 0.030 0.000 0.815 285 A HN 0.456 nan 8.150 nan 0.000 0.443 286 L N -0.597 120.686 121.223 0.100 0.000 2.046 286 L HA -0.185 4.136 4.340 -0.031 0.000 0.208 286 L C 2.811 179.729 176.870 0.080 0.000 1.077 286 L CA 1.750 56.641 54.840 0.085 0.000 0.747 286 L CB -0.491 41.620 42.059 0.086 0.000 0.896 286 L HN 0.397 nan 8.230 nan 0.000 0.432 287 K N -1.111 119.343 120.400 0.090 0.000 2.026 287 K HA -0.245 4.056 4.320 -0.031 0.000 0.208 287 K C 2.296 178.943 176.600 0.078 0.000 1.048 287 K CA 1.561 57.891 56.287 0.071 0.000 0.929 287 K CB -0.696 31.846 32.500 0.070 0.000 0.713 287 K HN 0.515 nan 8.250 nan 0.000 0.439 288 H N -0.302 118.778 119.070 0.016 0.000 2.387 288 H HA 0.017 4.554 4.556 -0.031 0.000 0.299 288 H C 1.775 177.104 175.328 0.002 0.000 1.099 288 H CA 1.888 57.941 56.048 0.009 0.000 1.315 288 H CB -0.292 29.475 29.762 0.009 0.000 1.380 288 H HN 0.404 nan 8.280 nan 0.000 0.513 289 A N -0.230 122.690 122.820 0.167 0.000 2.206 289 A HA 0.190 4.491 4.320 -0.031 0.000 0.211 289 A C 1.816 179.418 177.584 0.031 0.000 1.158 289 A CA 1.056 53.150 52.037 0.095 0.000 0.761 289 A CB -0.539 18.504 19.000 0.071 0.000 0.801 289 A HN 0.648 nan 8.150 nan 0.000 0.473 290 G N -1.339 107.470 108.800 0.015 0.000 2.182 290 G HA2 -0.237 3.704 3.960 -0.031 0.000 0.248 290 G HA3 -0.237 3.704 3.960 -0.031 0.000 0.248 290 G C 0.542 175.446 174.900 0.007 0.000 1.042 290 G CA 0.550 45.649 45.100 -0.002 0.000 0.775 290 G HN 0.458 nan 8.290 nan 0.000 0.501 291 L N -1.523 119.709 121.223 0.015 0.000 2.388 291 L HA 0.331 4.652 4.340 -0.031 0.000 0.209 291 L C 1.928 178.794 176.870 -0.007 0.000 1.061 291 L CA 0.177 55.021 54.840 0.007 0.000 0.834 291 L CB -0.089 41.977 42.059 0.012 0.000 1.029 291 L HN 0.259 nan 8.230 nan 0.000 0.473 292 L N 0.000 121.224 121.223 0.002 0.000 2.949 292 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 292 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 292 L CB 0.000 42.069 42.059 0.017 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502