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_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI 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 0.000 175.785 176.300 -0.858 0.000 1.140 1 M CA 0.000 54.937 55.300 -0.605 0.000 0.988 1 M CB 0.000 32.418 32.600 -0.303 0.000 1.302 2 F N 0.182 120.092 119.950 -0.067 0.000 2.810 2 F HA 0.379 4.888 4.527 -0.029 0.000 0.353 2 F C 0.509 176.278 175.800 -0.053 0.000 1.227 2 F CA -0.251 57.703 58.000 -0.076 0.000 1.210 2 F CB 1.103 40.041 39.000 -0.104 0.000 1.039 2 F HN 0.317 nan 8.300 nan 0.000 0.509 3 T N -0.404 114.178 114.554 0.047 0.000 2.901 3 T HA 0.697 5.029 4.350 -0.030 0.000 0.293 3 T C 0.273 174.991 174.700 0.030 0.000 1.084 3 T CA 0.070 62.207 62.100 0.062 0.000 1.008 3 T CB 1.829 70.719 68.868 0.037 0.000 1.170 3 T HN 0.553 nan 8.240 nan 0.000 0.509 4 G N 1.686 110.517 108.800 0.052 0.000 2.562 4 G HA2 -0.190 3.752 3.960 -0.030 0.000 0.250 4 G HA3 -0.190 3.752 3.960 -0.030 0.000 0.250 4 G C 0.078 174.987 174.900 0.015 0.000 1.269 4 G CA -0.011 45.105 45.100 0.027 0.000 0.919 4 G HN 1.100 nan 8.290 nan 0.000 0.574 5 S N -0.066 115.634 115.700 -0.001 0.000 2.439 5 S HA 0.604 5.056 4.470 -0.030 0.000 0.282 5 S C 0.266 174.843 174.600 -0.039 0.000 1.170 5 S CA -0.506 57.690 58.200 -0.007 0.000 1.054 5 S CB -0.367 62.837 63.200 0.007 0.000 0.956 5 S HN 0.636 nan 8.310 nan 0.000 0.490 6 I N 5.271 125.811 120.570 -0.050 0.000 2.362 6 I HA 0.345 4.497 4.170 -0.030 0.000 0.289 6 I C -0.026 176.028 176.117 -0.106 0.000 0.994 6 I CA -0.839 60.409 61.300 -0.087 0.000 1.158 6 I CB 1.851 39.807 38.000 -0.073 0.000 1.315 6 I HN 0.327 nan 8.210 nan 0.000 0.451 7 V N 6.822 126.631 119.914 -0.176 0.000 2.530 7 V HA 0.471 4.573 4.120 -0.030 0.000 0.282 7 V C 0.668 176.672 176.094 -0.150 0.000 1.048 7 V CA -0.315 61.874 62.300 -0.185 0.000 0.997 7 V CB 1.387 32.963 31.823 -0.412 0.000 0.987 7 V HN 0.836 nan 8.190 nan 0.000 0.477 8 A N 7.996 130.763 122.820 -0.088 0.000 2.805 8 A HA 0.395 4.697 4.320 -0.030 0.000 0.301 8 A C 0.080 177.633 177.584 -0.052 0.000 1.557 8 A CA -0.187 51.804 52.037 -0.076 0.000 1.254 8 A CB -0.523 18.448 19.000 -0.048 0.000 1.114 8 A HN 0.910 nan 8.150 nan 0.000 0.553 9 I N 3.433 123.959 120.570 -0.073 0.000 2.588 9 I HA 0.180 4.332 4.170 -0.030 0.000 0.283 9 I C 0.699 176.808 176.117 -0.013 0.000 1.119 9 I CA -0.325 60.956 61.300 -0.033 0.000 1.419 9 I CB 1.214 39.186 38.000 -0.047 0.000 1.394 9 I HN 0.557 nan 8.210 nan 0.000 0.562 10 V N 3.636 123.558 119.914 0.014 0.000 2.999 10 V HA 0.132 4.234 4.120 -0.030 0.000 0.307 10 V C 0.288 176.379 176.094 -0.004 0.000 1.084 10 V CA -0.286 62.015 62.300 0.002 0.000 1.155 10 V CB 0.589 32.416 31.823 0.007 0.000 0.975 10 V HN 0.769 nan 8.190 nan 0.000 0.490 11 T N 6.372 120.918 114.554 -0.014 0.000 2.891 11 T HA 0.378 4.710 4.350 -0.030 0.000 0.315 11 T C -2.325 172.372 174.700 -0.006 0.000 1.054 11 T CA -0.658 61.434 62.100 -0.014 0.000 0.958 11 T CB 0.581 69.434 68.868 -0.025 0.000 1.008 11 T HN 0.808 nan 8.240 nan 0.000 0.521 12 P HA 0.325 nan 4.420 nan 0.000 0.275 12 P C -0.676 176.621 177.300 -0.004 0.000 1.227 12 P CA -0.390 62.706 63.100 -0.007 0.000 0.781 12 P CB 0.790 32.483 31.700 -0.012 0.000 0.906 13 M N 1.626 121.224 119.600 -0.004 0.000 2.644 13 M HA 0.300 4.762 4.480 -0.030 0.000 0.304 13 M C 0.414 176.712 176.300 -0.002 0.000 1.215 13 M CA -0.817 54.483 55.300 0.000 0.000 0.871 13 M CB 1.782 34.384 32.600 0.004 0.000 1.740 13 M HN 0.335 nan 8.290 nan 0.000 0.464 14 D N 0.150 120.550 120.400 0.000 0.000 2.447 14 D HA 0.095 4.717 4.640 -0.030 0.000 0.265 14 D C 0.259 176.560 176.300 0.003 0.000 1.250 14 D CA -0.239 53.761 54.000 -0.000 0.000 1.046 14 D CB 0.398 41.198 40.800 0.001 0.000 1.095 14 D HN 0.661 nan 8.370 nan 0.000 0.555 15 E N -1.066 119.135 120.200 0.003 0.000 2.338 15 E HA -0.105 4.227 4.350 -0.030 0.000 0.197 15 E C 1.407 178.011 176.600 0.007 0.000 1.007 15 E CA 0.676 57.080 56.400 0.006 0.000 0.849 15 E CB -0.007 29.696 29.700 0.005 0.000 0.774 15 E HN 0.384 nan 8.360 nan 0.000 0.506 16 K N -0.534 119.870 120.400 0.006 0.000 2.459 16 K HA 0.044 4.346 4.320 -0.030 0.000 0.193 16 K C 1.043 177.648 176.600 0.009 0.000 1.030 16 K CA 0.514 56.806 56.287 0.007 0.000 1.026 16 K CB 0.505 33.010 32.500 0.007 0.000 0.809 16 K HN 0.216 nan 8.250 nan 0.000 0.504 17 G N 1.798 110.603 108.800 0.009 0.000 2.141 17 G HA2 -0.198 3.744 3.960 -0.030 0.000 0.242 17 G HA3 -0.198 3.744 3.960 -0.030 0.000 0.242 17 G C -0.394 174.513 174.900 0.011 0.000 0.982 17 G CA -0.285 44.820 45.100 0.010 0.000 0.662 17 G HN 0.240 nan 8.290 nan 0.000 0.527 18 N N -0.449 118.258 118.700 0.011 0.000 2.466 18 N HA 0.487 5.209 4.740 -0.030 0.000 0.294 18 N C 0.276 175.793 175.510 0.012 0.000 1.129 18 N CA -0.351 52.708 53.050 0.014 0.000 0.931 18 N CB 2.163 40.659 38.487 0.015 0.000 1.193 18 N HN 0.240 nan 8.380 nan 0.000 0.500 19 V N 0.897 120.820 119.914 0.015 0.000 2.617 19 V HA -0.066 4.036 4.120 -0.030 0.000 0.304 19 V C 0.128 176.227 176.094 0.009 0.000 1.040 19 V CA -0.182 62.125 62.300 0.012 0.000 1.149 19 V CB 0.102 31.936 31.823 0.017 0.000 0.914 19 V HN 0.804 nan 8.190 nan 0.000 0.487 20 C N 8.615 127.917 119.300 0.004 0.000 2.200 20 C HA 0.411 4.853 4.460 -0.030 0.000 0.328 20 C C 1.709 176.700 174.990 0.002 0.000 1.148 20 C CA -0.779 58.240 59.018 0.001 0.000 1.624 20 C CB -0.195 27.541 27.740 -0.006 0.000 2.167 20 C HN 1.094 nan 8.230 nan 0.000 0.484 21 R N 3.657 124.160 120.500 0.005 0.000 2.083 21 R HA -0.129 4.193 4.340 -0.030 0.000 0.237 21 R C 2.114 178.416 176.300 0.003 0.000 1.137 21 R CA 2.180 58.284 56.100 0.007 0.000 0.951 21 R CB -0.643 29.662 30.300 0.008 0.000 0.851 21 R HN 0.884 nan 8.270 nan 0.000 0.434 22 A N 0.092 122.911 122.820 -0.002 0.000 1.883 22 A HA -0.154 4.148 4.320 -0.030 0.000 0.217 22 A C 2.373 179.950 177.584 -0.011 0.000 1.186 22 A CA 2.130 54.163 52.037 -0.007 0.000 0.624 22 A CB -0.619 18.374 19.000 -0.011 0.000 0.822 22 A HN 0.429 nan 8.150 nan 0.000 0.444 23 S N -0.528 115.163 115.700 -0.015 0.000 2.368 23 S HA -0.121 4.331 4.470 -0.030 0.000 0.225 23 S C 1.838 176.433 174.600 -0.007 0.000 1.030 23 S CA 1.320 59.507 58.200 -0.022 0.000 0.999 23 S CB -0.443 62.740 63.200 -0.028 0.000 0.844 23 S HN 0.429 nan 8.310 nan 0.000 0.459 24 L N 2.350 123.576 121.223 0.004 0.000 1.989 24 L HA -0.084 4.238 4.340 -0.030 0.000 0.211 24 L C 2.259 179.146 176.870 0.028 0.000 1.071 24 L CA 1.898 56.749 54.840 0.019 0.000 0.749 24 L CB -0.714 41.354 42.059 0.016 0.000 0.890 24 L HN 0.192 nan 8.230 nan 0.000 0.431 25 K N -0.490 119.921 120.400 0.018 0.000 2.044 25 K HA -0.294 4.008 4.320 -0.030 0.000 0.210 25 K C 2.340 178.955 176.600 0.024 0.000 1.049 25 K CA 2.093 58.392 56.287 0.020 0.000 0.927 25 K CB -0.195 32.311 32.500 0.010 0.000 0.713 25 K HN 0.275 nan 8.250 nan 0.000 0.443 26 K N 0.599 121.005 120.400 0.010 0.000 2.032 26 K HA -0.133 4.169 4.320 -0.030 0.000 0.209 26 K C 2.197 178.813 176.600 0.026 0.000 1.048 26 K CA 1.536 57.824 56.287 0.001 0.000 0.927 26 K CB -0.099 32.381 32.500 -0.034 0.000 0.712 26 K HN 0.160 nan 8.250 nan 0.000 0.441 27 L N 0.526 121.770 121.223 0.036 0.000 2.017 27 L HA -0.211 4.112 4.340 -0.030 0.000 0.208 27 L C 2.382 179.369 176.870 0.194 0.000 1.073 27 L CA 1.265 56.165 54.840 0.101 0.000 0.745 27 L CB -0.413 41.721 42.059 0.124 0.000 0.894 27 L HN 0.236 nan 8.230 nan 0.000 0.432 28 I N -0.343 120.319 120.570 0.154 0.000 2.226 28 I HA -0.286 3.866 4.170 -0.030 0.000 0.245 28 I C 2.167 178.344 176.117 0.101 0.000 1.100 28 I CA 1.134 62.522 61.300 0.148 0.000 1.374 28 I CB -0.421 37.627 38.000 0.080 0.000 1.057 28 I HN 0.246 nan 8.210 nan 0.000 0.413 29 D N 0.247 120.688 120.400 0.069 0.000 2.116 29 D HA -0.267 4.355 4.640 -0.030 0.000 0.193 29 D C 1.940 178.267 176.300 0.045 0.000 0.998 29 D CA 1.529 55.556 54.000 0.045 0.000 0.836 29 D CB -0.486 40.336 40.800 0.036 0.000 0.951 29 D HN 0.392 nan 8.370 nan 0.000 0.449 30 Y N 1.326 121.570 120.300 -0.094 0.000 2.165 30 Y HA -0.266 4.266 4.550 -0.029 0.000 0.286 30 Y C 2.350 178.128 175.900 -0.204 0.000 1.155 30 Y CA 1.797 59.792 58.100 -0.175 0.000 1.164 30 Y CB -0.381 37.924 38.460 -0.258 0.000 0.978 30 Y HN 0.150 nan 8.280 nan 0.000 0.513 31 H N -1.180 117.786 119.070 -0.174 0.000 2.395 31 H HA -0.091 4.447 4.556 -0.031 0.000 0.299 31 H C 2.555 177.774 175.328 -0.182 0.000 1.070 31 H CA 1.630 57.525 56.048 -0.254 0.000 1.356 31 H CB -0.542 29.154 29.762 -0.110 0.000 1.401 31 H HN 0.342 nan 8.280 nan 0.000 0.524 32 V N 1.278 121.188 119.914 -0.006 0.000 2.255 32 V HA -0.256 3.846 4.120 -0.030 0.000 0.247 32 V C 2.803 178.861 176.094 -0.061 0.000 1.051 32 V CA 1.769 64.053 62.300 -0.027 0.000 1.018 32 V CB -0.997 30.820 31.823 -0.010 0.000 0.641 32 V HN 0.462 nan 8.190 nan 0.000 0.445 33 A N -1.050 121.722 122.820 -0.080 0.000 2.015 33 A HA -0.157 4.145 4.320 -0.030 0.000 0.219 33 A C 2.365 179.877 177.584 -0.121 0.000 1.163 33 A CA 1.979 53.968 52.037 -0.081 0.000 0.646 33 A CB -0.441 18.527 19.000 -0.053 0.000 0.806 33 A HN 0.497 nan 8.150 nan 0.000 0.448 34 S N -1.836 113.735 115.700 -0.214 0.000 2.528 34 S HA 0.329 4.781 4.470 -0.030 0.000 0.219 34 S C 1.413 175.932 174.600 -0.135 0.000 0.985 34 S CA 0.817 58.874 58.200 -0.239 0.000 0.914 34 S CB 0.030 62.935 63.200 -0.492 0.000 0.776 34 S HN 1.581 nan 8.310 nan 0.000 0.526 35 G N 1.945 110.686 108.800 -0.098 0.000 2.143 35 G HA2 -0.251 3.692 3.960 -0.030 0.000 0.248 35 G HA3 -0.251 3.692 3.960 -0.030 0.000 0.248 35 G C 0.123 174.992 174.900 -0.052 0.000 0.991 35 G CA 0.280 45.343 45.100 -0.063 0.000 0.689 35 G HN 0.455 nan 8.290 nan 0.000 0.522 36 T N 0.919 115.445 114.554 -0.047 0.000 2.934 36 T HA 0.355 4.687 4.350 -0.030 0.000 0.306 36 T C 1.659 176.323 174.700 -0.061 0.000 1.042 36 T CA 0.676 62.757 62.100 -0.033 0.000 1.145 36 T CB 1.349 70.226 68.868 0.015 0.000 0.982 36 T HN 0.238 nan 8.240 nan 0.000 0.544 37 S N 1.448 117.105 115.700 -0.071 0.000 2.425 37 S HA 0.370 4.822 4.470 -0.030 0.000 0.225 37 S C 0.868 175.395 174.600 -0.121 0.000 1.024 37 S CA 0.406 58.554 58.200 -0.087 0.000 0.951 37 S CB 0.101 63.255 63.200 -0.076 0.000 0.796 37 S HN 0.963 nan 8.310 nan 0.000 0.498 38 A N 0.143 122.885 122.820 -0.131 0.000 2.601 38 A HA 0.720 5.022 4.320 -0.030 0.000 0.291 38 A C -1.796 175.689 177.584 -0.165 0.000 1.075 38 A CA -0.731 51.216 52.037 -0.150 0.000 0.671 38 A CB 0.704 19.601 19.000 -0.172 0.000 1.277 38 A HN 0.182 nan 8.150 nan 0.000 0.417 39 I N 0.971 121.447 120.570 -0.157 0.000 2.378 39 I HA 0.402 4.555 4.170 -0.030 0.000 0.291 39 I C -0.659 175.378 176.117 -0.134 0.000 0.992 39 I CA -0.945 60.251 61.300 -0.172 0.000 1.154 39 I CB 1.947 39.856 38.000 -0.152 0.000 1.315 39 I HN 0.326 nan 8.210 nan 0.000 0.448 40 V N 5.389 125.222 119.914 -0.134 0.000 2.385 40 V HA 0.159 4.261 4.120 -0.030 0.000 0.269 40 V C 0.392 176.417 176.094 -0.114 0.000 1.043 40 V CA -0.068 62.162 62.300 -0.117 0.000 0.906 40 V CB 1.250 32.996 31.823 -0.127 0.000 0.995 40 V HN 0.766 nan 8.190 nan 0.000 0.467 41 S N 4.169 119.801 115.700 -0.114 0.000 2.457 41 S HA 0.445 4.897 4.470 -0.030 0.000 0.289 41 S C 0.200 174.724 174.600 -0.127 0.000 1.163 41 S CA -0.427 57.706 58.200 -0.112 0.000 1.078 41 S CB 0.848 63.978 63.200 -0.117 0.000 0.987 41 S HN 1.106 nan 8.310 nan 0.000 0.482 42 V N 3.820 123.643 119.914 -0.151 0.000 5.820 42 V HA -0.197 3.906 4.120 -0.030 0.000 0.300 42 V C 1.059 177.044 176.094 -0.182 0.000 0.585 42 V CA 1.012 63.159 62.300 -0.256 0.000 0.629 42 V CB -2.665 28.791 31.823 -0.611 0.000 0.291 42 V HN 0.969 nan 8.190 nan 0.000 0.887 43 G N 0.472 109.218 108.800 -0.091 0.000 2.574 43 G HA2 0.456 4.398 3.960 -0.030 0.000 0.248 43 G HA3 0.456 4.398 3.960 -0.030 0.000 0.248 43 G C 0.983 175.886 174.900 0.005 0.000 1.422 43 G CA 0.444 45.527 45.100 -0.027 0.000 1.051 43 G HN 0.428 nan 8.290 nan 0.000 0.560 44 T N 0.397 114.992 114.554 0.067 0.000 2.635 44 T HA -0.175 4.157 4.350 -0.030 0.000 0.267 44 T C 2.491 177.219 174.700 0.047 0.000 1.040 44 T CA 2.227 64.380 62.100 0.088 0.000 1.156 44 T CB -0.650 68.323 68.868 0.176 0.000 0.863 44 T HN 0.405 nan 8.240 nan 0.000 0.430 45 T N 0.892 115.468 114.554 0.037 0.000 2.962 45 T HA 0.070 4.402 4.350 -0.030 0.000 0.270 45 T C 1.989 176.686 174.700 -0.006 0.000 1.088 45 T CA 1.019 63.131 62.100 0.020 0.000 1.127 45 T CB -0.415 68.465 68.868 0.019 0.000 0.883 45 T HN 0.531 nan 8.240 nan 0.000 0.493 46 G N 0.565 109.350 108.800 -0.026 0.000 3.181 46 G HA2 0.179 4.121 3.960 -0.030 0.000 0.219 46 G HA3 0.179 4.121 3.960 -0.030 0.000 0.219 46 G C 0.105 174.973 174.900 -0.054 0.000 1.182 46 G CA -0.290 44.781 45.100 -0.048 0.000 0.791 46 G HN 0.546 nan 8.290 nan 0.000 0.537 47 E N -0.211 119.970 120.200 -0.031 0.000 2.416 47 E HA -0.263 4.069 4.350 -0.030 0.000 0.249 47 E C 1.818 178.396 176.600 -0.036 0.000 1.124 47 E CA 0.245 56.631 56.400 -0.023 0.000 0.732 47 E CB -1.516 28.176 29.700 -0.014 0.000 1.286 47 E HN 0.622 nan 8.360 nan 0.000 0.394 48 S N -0.963 114.707 115.700 -0.051 0.000 2.402 48 S HA -0.242 4.210 4.470 -0.030 0.000 0.233 48 S C 2.124 176.749 174.600 0.041 0.000 1.030 48 S CA 1.035 59.215 58.200 -0.034 0.000 1.003 48 S CB -0.096 63.114 63.200 0.016 0.000 0.813 48 S HN 0.540 nan 8.310 nan 0.000 0.477 49 A N 1.998 124.819 122.820 0.002 0.000 1.933 49 A HA -0.034 4.268 4.320 -0.030 0.000 0.218 49 A C 2.430 180.020 177.584 0.009 0.000 1.175 49 A CA 1.968 53.996 52.037 -0.015 0.000 0.628 49 A CB -1.230 17.739 19.000 -0.051 0.000 0.814 49 A HN 0.806 nan 8.150 nan 0.000 0.444 50 T N -3.697 110.864 114.554 0.012 0.000 3.092 50 T HA 0.518 4.850 4.350 -0.030 0.000 0.258 50 T C 0.010 174.727 174.700 0.029 0.000 1.031 50 T CA -0.330 61.779 62.100 0.014 0.000 0.925 50 T CB -0.117 68.755 68.868 0.007 0.000 1.036 50 T HN -0.009 nan 8.240 nan 0.000 0.544 51 L N 4.025 125.278 121.223 0.051 0.000 2.309 51 L HA 0.502 4.824 4.340 -0.030 0.000 0.282 51 L C 0.264 177.211 176.870 0.128 0.000 1.036 51 L CA -0.778 54.111 54.840 0.080 0.000 0.806 51 L CB 1.274 43.379 42.059 0.076 0.000 1.220 51 L HN 0.363 nan 8.230 nan 0.000 0.429 52 N N 0.855 119.618 118.700 0.105 0.000 2.317 52 N HA 0.009 4.731 4.740 -0.030 0.000 0.245 52 N C 0.859 176.509 175.510 0.233 0.000 1.294 52 N CA 0.179 53.288 53.050 0.097 0.000 0.924 52 N CB 0.126 38.635 38.487 0.036 0.000 1.186 52 N HN 0.591 nan 8.380 nan 0.000 0.495 53 H N -1.723 117.401 119.070 0.090 0.000 2.423 53 H HA -0.075 4.463 4.556 -0.030 0.000 0.297 53 H C 0.468 175.834 175.328 0.064 0.000 1.075 53 H CA 0.948 57.032 56.048 0.061 0.000 1.342 53 H CB 0.274 30.025 29.762 -0.018 0.000 1.395 53 H HN 0.586 nan 8.280 nan 0.000 0.530 54 D N 0.792 121.297 120.400 0.174 0.000 2.097 54 D HA -0.127 4.495 4.640 -0.030 0.000 0.197 54 D C 1.880 178.264 176.300 0.139 0.000 0.984 54 D CA 1.045 55.113 54.000 0.114 0.000 0.826 54 D CB -0.142 40.702 40.800 0.073 0.000 0.973 54 D HN 0.532 nan 8.370 nan 0.000 0.460 55 E N -0.346 119.944 120.200 0.149 0.000 2.106 55 E HA -0.177 4.155 4.350 -0.030 0.000 0.192 55 E C 1.993 178.711 176.600 0.197 0.000 0.984 55 E CA 0.628 57.111 56.400 0.139 0.000 0.806 55 E CB -0.130 29.635 29.700 0.108 0.000 0.750 55 E HN 0.509 nan 8.360 nan 0.000 0.458 56 H N 0.160 119.311 119.070 0.135 0.000 2.293 56 H HA -0.095 4.443 4.556 -0.030 0.000 0.300 56 H C 2.097 177.544 175.328 0.199 0.000 1.082 56 H CA 1.424 57.567 56.048 0.159 0.000 1.308 56 H CB 0.078 29.964 29.762 0.207 0.000 1.375 56 H HN 0.172 nan 8.280 nan 0.000 0.495 57 A N 0.674 123.749 122.820 0.424 0.000 1.902 57 A HA -0.194 4.108 4.320 -0.030 0.000 0.217 57 A C 2.007 179.768 177.584 0.295 0.000 1.181 57 A CA 1.835 54.118 52.037 0.410 0.000 0.623 57 A CB -0.446 18.632 19.000 0.131 0.000 0.818 57 A HN 0.549 nan 8.150 nan 0.000 0.443 58 D N -0.237 120.278 120.400 0.193 0.000 2.123 58 D HA -0.118 4.504 4.640 -0.030 0.000 0.196 58 D C 2.038 178.406 176.300 0.114 0.000 0.992 58 D CA 1.503 55.581 54.000 0.130 0.000 0.833 58 D CB -0.430 40.427 40.800 0.095 0.000 0.954 58 D HN 0.229 nan 8.370 nan 0.000 0.455 59 V N 0.440 120.424 119.914 0.117 0.000 2.358 59 V HA -0.188 3.914 4.120 -0.030 0.000 0.246 59 V C 2.624 178.751 176.094 0.056 0.000 1.047 59 V CA 0.951 63.291 62.300 0.067 0.000 1.035 59 V CB -0.430 31.413 31.823 0.033 0.000 0.658 59 V HN 0.062 nan 8.190 nan 0.000 0.452 60 V N -0.497 119.472 119.914 0.091 0.000 2.295 60 V HA -0.288 3.814 4.120 -0.030 0.000 0.246 60 V C 2.508 178.620 176.094 0.031 0.000 1.049 60 V CA 1.899 64.205 62.300 0.010 0.000 1.024 60 V CB -0.628 31.123 31.823 -0.120 0.000 0.648 60 V HN 0.409 nan 8.190 nan 0.000 0.447 61 M N -1.178 118.487 119.600 0.108 0.000 2.229 61 M HA -0.107 4.355 4.480 -0.030 0.000 0.264 61 M C 2.092 178.424 176.300 0.054 0.000 1.063 61 M CA 1.643 57.000 55.300 0.094 0.000 1.114 61 M CB -1.165 31.508 32.600 0.122 0.000 1.387 61 M HN 0.390 nan 8.290 nan 0.000 0.420 62 M N -0.412 119.218 119.600 0.050 0.000 2.175 62 M HA -0.158 4.304 4.480 -0.030 0.000 0.264 62 M C 1.733 178.046 176.300 0.020 0.000 1.063 62 M CA 1.475 56.796 55.300 0.034 0.000 1.119 62 M CB -0.125 32.495 32.600 0.034 0.000 1.377 62 M HN 0.194 nan 8.290 nan 0.000 0.415 63 T N 1.297 115.858 114.554 0.012 0.000 2.777 63 T HA -0.134 4.198 4.350 -0.030 0.000 0.266 63 T C 1.601 176.297 174.700 -0.008 0.000 1.040 63 T CA 1.299 63.398 62.100 -0.002 0.000 1.141 63 T CB -0.321 68.535 68.868 -0.021 0.000 0.868 63 T HN 0.286 nan 8.240 nan 0.000 0.444 64 L N 1.710 122.928 121.223 -0.009 0.000 2.017 64 L HA -0.074 4.248 4.340 -0.030 0.000 0.208 64 L C 2.155 179.026 176.870 0.001 0.000 1.073 64 L CA 1.963 56.797 54.840 -0.009 0.000 0.745 64 L CB -0.862 41.196 42.059 -0.001 0.000 0.894 64 L HN 0.217 nan 8.230 nan 0.000 0.432 65 D N -1.019 119.388 120.400 0.012 0.000 2.092 65 D HA -0.241 4.382 4.640 -0.030 0.000 0.193 65 D C 2.198 178.503 176.300 0.009 0.000 0.994 65 D CA 1.802 55.810 54.000 0.013 0.000 0.828 65 D CB -0.186 40.625 40.800 0.019 0.000 0.963 65 D HN 0.390 nan 8.370 nan 0.000 0.450 66 L N -0.018 121.211 121.223 0.010 0.000 2.131 66 L HA -0.072 4.251 4.340 -0.030 0.000 0.210 66 L C 2.614 179.489 176.870 0.008 0.000 1.092 66 L CA 0.954 55.800 54.840 0.010 0.000 0.759 66 L CB -0.511 41.557 42.059 0.015 0.000 0.903 66 L HN 0.117 nan 8.230 nan 0.000 0.435 67 A N -0.651 122.171 122.820 0.002 0.000 1.933 67 A HA -0.270 4.032 4.320 -0.030 0.000 0.218 67 A C 1.155 178.735 177.584 -0.007 0.000 1.175 67 A CA 1.404 53.438 52.037 -0.004 0.000 0.628 67 A CB -0.457 18.532 19.000 -0.018 0.000 0.814 67 A HN 0.537 nan 8.150 nan 0.000 0.444 68 D N -2.805 117.592 120.400 -0.005 0.000 2.689 68 D HA -0.106 4.517 4.640 -0.030 0.000 0.237 68 D C 0.930 177.224 176.300 -0.011 0.000 1.148 68 D CA 1.843 55.840 54.000 -0.005 0.000 0.656 68 D CB -1.575 39.223 40.800 -0.002 0.000 1.050 68 D HN 1.441 nan 8.370 nan 0.000 0.426 69 G N -0.101 108.690 108.800 -0.016 0.000 2.189 69 G HA2 -0.448 3.494 3.960 -0.030 0.000 0.267 69 G HA3 -0.448 3.494 3.960 -0.030 0.000 0.267 69 G C 1.228 176.111 174.900 -0.028 0.000 0.975 69 G CA 0.805 45.892 45.100 -0.022 0.000 0.644 69 G HN 0.591 nan 8.290 nan 0.000 0.537 70 R N -0.678 119.807 120.500 -0.025 0.000 2.200 70 R HA 0.507 4.829 4.340 -0.030 0.000 0.208 70 R C 1.071 177.348 176.300 -0.038 0.000 1.033 70 R CA 1.100 57.183 56.100 -0.027 0.000 1.000 70 R CB 0.594 30.883 30.300 -0.019 0.000 0.906 70 R HN 0.572 nan 8.270 nan 0.000 0.462 71 I N 0.776 121.318 120.570 -0.045 0.000 2.680 71 I HA 0.319 4.472 4.170 -0.030 0.000 0.291 71 I C -2.856 173.213 176.117 -0.080 0.000 1.244 71 I CA -2.758 58.505 61.300 -0.063 0.000 1.042 71 I CB 2.601 40.572 38.000 -0.049 0.000 1.277 71 I HN -0.184 nan 8.210 nan 0.000 0.423 72 P HA 0.258 nan 4.420 nan 0.000 0.271 72 P C -1.348 175.879 177.300 -0.122 0.000 1.218 72 P CA -0.250 62.771 63.100 -0.132 0.000 0.780 72 P CB 0.956 32.529 31.700 -0.210 0.000 0.901 73 V N 4.389 124.241 119.914 -0.103 0.000 2.444 73 V HA 0.371 4.473 4.120 -0.030 0.000 0.294 73 V C 0.119 176.159 176.094 -0.091 0.000 1.022 73 V CA -0.455 61.786 62.300 -0.097 0.000 0.850 73 V CB 1.427 33.198 31.823 -0.085 0.000 0.992 73 V HN 0.391 nan 8.190 nan 0.000 0.426 74 I N 3.996 124.514 120.570 -0.086 0.000 2.336 74 I HA 0.650 4.802 4.170 -0.030 0.000 0.292 74 I C 0.616 176.663 176.117 -0.116 0.000 0.991 74 I CA -0.399 60.869 61.300 -0.055 0.000 1.227 74 I CB 1.738 39.737 38.000 -0.002 0.000 1.366 74 I HN 0.677 nan 8.210 nan 0.000 0.466 75 A N 4.868 127.587 122.820 -0.170 0.000 2.328 75 A HA 0.617 4.919 4.320 -0.030 0.000 0.284 75 A C 0.524 178.055 177.584 -0.088 0.000 1.160 75 A CA -0.410 51.465 52.037 -0.270 0.000 0.818 75 A CB 0.358 18.947 19.000 -0.685 0.000 1.087 75 A HN 0.860 nan 8.150 nan 0.000 0.504 76 G N 1.182 109.978 108.800 -0.006 0.000 2.343 76 G HA2 0.409 4.351 3.960 -0.030 0.000 0.254 76 G HA3 0.409 4.351 3.960 -0.030 0.000 0.254 76 G C 0.625 175.682 174.900 0.263 0.000 1.277 76 G CA 0.571 45.741 45.100 0.116 0.000 0.909 76 G HN 1.244 nan 8.290 nan 0.000 0.502 77 T N -0.258 114.433 114.554 0.227 0.000 3.275 77 T HA 0.370 4.702 4.350 -0.030 0.000 0.298 77 T C 0.956 175.788 174.700 0.220 0.000 0.988 77 T CA 0.166 62.390 62.100 0.207 0.000 0.936 77 T CB 0.430 69.409 68.868 0.184 0.000 1.159 77 T HN 0.729 nan 8.240 nan 0.000 0.519 78 G N 0.871 109.853 108.800 0.303 0.000 2.441 78 G HA2 0.569 4.511 3.960 -0.030 0.000 0.243 78 G HA3 0.569 4.511 3.960 -0.030 0.000 0.243 78 G C -0.277 174.853 174.900 0.384 0.000 1.281 78 G CA -0.064 45.256 45.100 0.367 0.000 0.854 78 G HN 0.895 nan 8.290 nan 0.000 0.560 79 A N 1.966 125.002 122.820 0.360 0.000 2.574 79 A HA 0.571 4.874 4.320 -0.030 0.000 0.297 79 A C 0.540 178.140 177.584 0.027 0.000 1.062 79 A CA -0.595 51.626 52.037 0.306 0.000 0.686 79 A CB 1.361 20.512 19.000 0.253 0.000 1.285 79 A HN 0.750 nan 8.150 nan 0.000 0.403 80 N N 0.676 119.158 118.700 -0.363 0.000 2.398 80 N HA 0.248 4.970 4.740 -0.030 0.000 0.188 80 N C 0.226 175.554 175.510 -0.303 0.000 1.122 80 N CA 0.817 53.483 53.050 -0.641 0.000 0.866 80 N CB 0.292 38.063 38.487 -1.194 0.000 0.970 80 N HN 0.891 nan 8.380 nan 0.000 0.462 81 A N -0.381 122.376 122.820 -0.105 0.000 2.303 81 A HA 0.555 4.857 4.320 -0.030 0.000 0.320 81 A C 0.929 178.553 177.584 0.066 0.000 1.192 81 A CA -0.600 51.420 52.037 -0.029 0.000 0.821 81 A CB 0.873 19.862 19.000 -0.019 0.000 1.188 81 A HN 0.132 nan 8.150 nan 0.000 0.492 82 T N 2.135 116.743 114.554 0.090 0.000 2.684 82 T HA -0.157 4.175 4.350 -0.030 0.000 0.267 82 T C 2.275 176.933 174.700 -0.071 0.000 1.036 82 T CA 2.208 64.339 62.100 0.051 0.000 1.148 82 T CB -0.255 68.636 68.868 0.038 0.000 0.863 82 T HN 0.933 nan 8.240 nan 0.000 0.436 83 A N 1.683 124.468 122.820 -0.058 0.000 1.940 83 A HA -0.167 4.135 4.320 -0.030 0.000 0.219 83 A C 2.324 179.876 177.584 -0.054 0.000 1.176 83 A CA 1.414 53.402 52.037 -0.081 0.000 0.631 83 A CB -0.375 18.593 19.000 -0.052 0.000 0.814 83 A HN 0.333 nan 8.150 nan 0.000 0.446 84 E N -0.264 119.939 120.200 0.003 0.000 2.107 84 E HA -0.027 4.305 4.350 -0.030 0.000 0.191 84 E C 2.362 178.987 176.600 0.043 0.000 0.982 84 E CA 1.105 57.547 56.400 0.070 0.000 0.809 84 E CB -0.640 29.148 29.700 0.148 0.000 0.756 84 E HN 0.571 nan 8.360 nan 0.000 0.459 85 A N 1.266 124.100 122.820 0.022 0.000 1.902 85 A HA -0.149 4.154 4.320 -0.030 0.000 0.217 85 A C 2.336 179.869 177.584 -0.085 0.000 1.181 85 A CA 1.093 53.122 52.037 -0.014 0.000 0.623 85 A CB -0.651 18.322 19.000 -0.045 0.000 0.818 85 A HN 0.168 nan 8.150 nan 0.000 0.443 86 I N -0.675 119.812 120.570 -0.139 0.000 2.179 86 I HA -0.230 3.923 4.170 -0.030 0.000 0.242 86 I C 2.901 178.941 176.117 -0.129 0.000 1.088 86 I CA 1.589 62.785 61.300 -0.172 0.000 1.357 86 I CB -0.220 37.577 38.000 -0.339 0.000 1.051 86 I HN 0.451 nan 8.210 nan 0.000 0.409 87 S N 0.940 116.570 115.700 -0.117 0.000 2.368 87 S HA -0.201 4.252 4.470 -0.030 0.000 0.225 87 S C 2.061 176.549 174.600 -0.187 0.000 1.030 87 S CA 1.374 59.508 58.200 -0.111 0.000 0.999 87 S CB -0.370 62.798 63.200 -0.054 0.000 0.844 87 S HN 0.327 nan 8.310 nan 0.000 0.459 88 L N 1.710 122.789 121.223 -0.239 0.000 2.046 88 L HA -0.015 4.307 4.340 -0.030 0.000 0.208 88 L C 2.442 179.113 176.870 -0.332 0.000 1.077 88 L CA 2.419 57.012 54.840 -0.411 0.000 0.747 88 L CB -1.444 40.282 42.059 -0.555 0.000 0.896 88 L HN 0.308 nan 8.230 nan 0.000 0.432 89 T N -0.749 113.731 114.554 -0.124 0.000 2.746 89 T HA -0.233 4.099 4.350 -0.030 0.000 0.267 89 T C 1.810 176.473 174.700 -0.063 0.000 1.039 89 T CA 1.761 63.868 62.100 0.013 0.000 1.142 89 T CB -0.212 68.677 68.868 0.034 0.000 0.866 89 T HN 0.483 nan 8.240 nan 0.000 0.444 90 Q N 0.375 120.100 119.800 -0.124 0.000 2.226 90 Q HA -0.013 4.309 4.340 -0.030 0.000 0.204 90 Q C 2.484 178.361 176.000 -0.206 0.000 0.975 90 Q CA 0.904 56.641 55.803 -0.111 0.000 0.866 90 Q CB -0.142 28.549 28.738 -0.078 0.000 0.915 90 Q HN 0.460 nan 8.270 nan 0.000 0.440 91 R N -0.440 119.802 120.500 -0.431 0.000 2.159 91 R HA -0.118 4.204 4.340 -0.030 0.000 0.237 91 R C 1.192 177.168 176.300 -0.540 0.000 1.131 91 R CA 1.160 56.905 56.100 -0.592 0.000 0.982 91 R CB -0.015 29.720 30.300 -0.942 0.000 0.868 91 R HN 0.289 nan 8.270 nan 0.000 0.453 92 F N -0.105 119.830 119.950 -0.025 0.000 2.721 92 F HA 0.181 4.691 4.527 -0.029 0.000 0.301 92 F C 0.352 176.153 175.800 0.002 0.000 1.096 92 F CA -0.925 57.070 58.000 -0.008 0.000 1.308 92 F CB 0.051 39.049 39.000 -0.005 0.000 1.086 92 F HN -0.203 nan 8.300 nan 0.000 0.587 93 N N 1.520 120.278 118.700 0.095 0.000 2.412 93 N HA 0.114 4.836 4.740 -0.030 0.000 0.258 93 N C 0.525 176.071 175.510 0.060 0.000 1.236 93 N CA 1.304 54.396 53.050 0.070 0.000 0.882 93 N CB -0.228 38.279 38.487 0.033 0.000 1.066 93 N HN 0.444 nan 8.380 nan 0.000 0.465 94 D N -0.741 119.695 120.400 0.059 0.000 2.708 94 D HA -0.198 4.424 4.640 -0.030 0.000 0.236 94 D C 0.859 177.193 176.300 0.057 0.000 1.146 94 D CA 1.292 55.321 54.000 0.048 0.000 0.662 94 D CB -1.981 38.837 40.800 0.031 0.000 1.059 94 D HN 0.558 nan 8.370 nan 0.000 0.428 95 S N -2.905 112.844 115.700 0.080 0.000 2.524 95 S HA 0.517 4.969 4.470 -0.030 0.000 0.222 95 S C 2.326 176.965 174.600 0.064 0.000 1.040 95 S CA 1.313 59.567 58.200 0.091 0.000 0.915 95 S CB 0.951 64.250 63.200 0.164 0.000 0.831 95 S HN 2.326 nan 8.310 nan 0.000 0.492 96 G N 2.032 110.863 108.800 0.050 0.000 2.218 96 G HA2 -0.207 3.735 3.960 -0.030 0.000 0.216 96 G HA3 -0.207 3.735 3.960 -0.030 0.000 0.216 96 G C 0.142 175.050 174.900 0.014 0.000 0.994 96 G CA -0.178 44.938 45.100 0.027 0.000 0.637 96 G HN 1.119 nan 8.290 nan 0.000 0.505 97 I N 0.474 121.056 120.570 0.020 0.000 2.754 97 I HA 0.512 4.664 4.170 -0.030 0.000 0.285 97 I C 1.820 177.948 176.117 0.017 0.000 1.166 97 I CA -0.201 61.092 61.300 -0.012 0.000 1.417 97 I CB 1.224 39.187 38.000 -0.063 0.000 1.382 97 I HN 0.354 nan 8.210 nan 0.000 0.588 98 V N 2.311 122.231 119.914 0.011 0.000 3.235 98 V HA 0.566 4.668 4.120 -0.030 0.000 0.259 98 V C 0.893 177.109 176.094 0.203 0.000 1.133 98 V CA 0.837 63.173 62.300 0.060 0.000 1.128 98 V CB -1.206 30.581 31.823 -0.060 0.000 0.757 98 V HN 1.181 nan 8.190 nan 0.000 0.469 99 G N -1.873 107.029 108.800 0.172 0.000 2.441 99 G HA2 0.474 4.416 3.960 -0.030 0.000 0.294 99 G HA3 0.474 4.416 3.960 -0.030 0.000 0.294 99 G C -1.659 173.290 174.900 0.082 0.000 1.393 99 G CA 0.026 45.231 45.100 0.175 0.000 0.796 99 G HN 0.263 nan 8.290 nan 0.000 0.494 100 C N -0.565 118.762 119.300 0.046 0.000 2.561 100 C HA 0.779 5.221 4.460 -0.030 0.000 0.319 100 C C -0.349 174.655 174.990 0.023 0.000 1.198 100 C CA -0.625 58.416 59.018 0.037 0.000 1.665 100 C CB 1.015 28.800 27.740 0.074 0.000 2.258 100 C HN 0.761 nan 8.230 nan 0.000 0.493 101 L N 2.498 123.740 121.223 0.031 0.000 2.294 101 L HA 0.589 4.911 4.340 -0.030 0.000 0.283 101 L C 0.095 177.050 176.870 0.142 0.000 1.015 101 L CA 0.560 55.416 54.840 0.027 0.000 0.831 101 L CB 1.011 43.028 42.059 -0.069 0.000 1.217 101 L HN 0.814 nan 8.230 nan 0.000 0.420 102 T N 4.667 119.351 114.554 0.217 0.000 2.791 102 T HA 0.439 4.771 4.350 -0.030 0.000 0.288 102 T C -0.762 174.264 174.700 0.542 0.000 0.999 102 T CA -0.355 61.967 62.100 0.370 0.000 0.952 102 T CB 0.881 69.976 68.868 0.378 0.000 0.938 102 T HN 0.424 nan 8.240 nan 0.000 0.444 103 V N 6.275 126.515 119.914 0.544 0.000 2.732 103 V HA 0.515 4.617 4.120 -0.030 0.000 0.297 103 V C 0.979 177.375 176.094 0.503 0.000 1.060 103 V CA -0.157 62.433 62.300 0.484 0.000 1.038 103 V CB 1.310 33.359 31.823 0.378 0.000 1.003 103 V HN 1.130 nan 8.190 nan 0.000 0.481 104 T N 5.530 120.341 114.554 0.429 0.000 2.934 104 T HA 0.182 4.514 4.350 -0.030 0.000 0.306 104 T C -2.492 172.231 174.700 0.039 0.000 1.042 104 T CA -0.893 61.369 62.100 0.269 0.000 1.145 104 T CB 0.508 69.498 68.868 0.202 0.000 0.982 104 T HN 0.606 nan 8.240 nan 0.000 0.544 105 P HA 0.088 nan 4.420 nan 0.000 0.261 105 P C -0.703 176.469 177.300 -0.213 0.000 1.173 105 P CA 0.109 62.952 63.100 -0.430 0.000 0.760 105 P CB -0.110 31.225 31.700 -0.609 0.000 0.783 106 Y N 1.814 122.108 120.300 -0.010 0.000 2.453 106 Y HA 0.452 4.984 4.550 -0.030 0.000 0.326 106 Y C 1.370 177.351 175.900 0.135 0.000 1.186 106 Y CA -1.207 56.921 58.100 0.047 0.000 1.200 106 Y CB 0.352 38.852 38.460 0.067 0.000 1.247 106 Y HN 0.531 nan 8.280 nan 0.000 0.482 107 Y N 1.111 121.480 120.300 0.114 0.000 2.786 107 Y HA -0.463 4.069 4.550 -0.030 0.000 0.482 107 Y C 1.350 177.239 175.900 -0.018 0.000 1.231 107 Y CA 2.455 60.591 58.100 0.059 0.000 2.675 107 Y CB -1.403 37.123 38.460 0.110 0.000 0.944 107 Y HN 0.826 nan 8.280 nan 0.000 0.535 108 N N 1.615 120.312 118.700 -0.004 0.000 2.398 108 N HA 0.047 4.769 4.740 -0.030 0.000 0.188 108 N C -0.106 175.336 175.510 -0.113 0.000 1.122 108 N CA 0.990 53.995 53.050 -0.075 0.000 0.866 108 N CB -0.386 38.082 38.487 -0.031 0.000 0.970 108 N HN 0.579 nan 8.380 nan 0.000 0.462 109 R N 0.248 120.684 120.500 -0.107 0.000 3.127 109 R HA -0.105 4.217 4.340 -0.030 0.000 0.247 109 R C -2.030 174.225 176.300 -0.075 0.000 0.896 109 R CA 0.284 56.332 56.100 -0.086 0.000 0.624 109 R CB -1.816 28.429 30.300 -0.091 0.000 1.154 109 R HN 0.465 nan 8.270 nan 0.000 0.474 110 P HA 0.023 nan 4.420 nan 0.000 0.272 110 P C 0.341 177.622 177.300 -0.032 0.000 1.230 110 P CA -0.262 62.797 63.100 -0.068 0.000 0.788 110 P CB 0.709 32.346 31.700 -0.106 0.000 0.949 111 S N 0.884 116.576 115.700 -0.014 0.000 2.617 111 S HA 0.018 4.470 4.470 -0.030 0.000 0.259 111 S C 1.354 175.975 174.600 0.033 0.000 1.301 111 S CA -0.438 57.766 58.200 0.006 0.000 0.984 111 S CB 0.229 63.434 63.200 0.008 0.000 0.954 111 S HN 0.404 nan 8.310 nan 0.000 0.572 112 Q N 0.289 120.115 119.800 0.044 0.000 2.170 112 Q HA -0.147 4.175 4.340 -0.030 0.000 0.203 112 Q C 2.011 178.079 176.000 0.114 0.000 0.976 112 Q CA 1.850 57.700 55.803 0.078 0.000 0.858 112 Q CB -0.657 28.115 28.738 0.057 0.000 0.907 112 Q HN 0.927 nan 8.270 nan 0.000 0.433 113 E N 0.434 120.683 120.200 0.082 0.000 2.077 113 E HA -0.117 4.215 4.350 -0.030 0.000 0.193 113 E C 1.979 178.672 176.600 0.154 0.000 0.989 113 E CA 1.567 58.035 56.400 0.113 0.000 0.800 113 E CB -0.681 29.055 29.700 0.059 0.000 0.746 113 E HN 0.365 nan 8.360 nan 0.000 0.452 114 G N 0.654 109.506 108.800 0.087 0.000 2.418 114 G HA2 -0.214 3.728 3.960 -0.030 0.000 0.217 114 G HA3 -0.214 3.728 3.960 -0.030 0.000 0.217 114 G C 1.610 176.541 174.900 0.052 0.000 1.158 114 G CA 0.898 46.029 45.100 0.052 0.000 0.771 114 G HN 0.294 nan 8.290 nan 0.000 0.545 115 L N -0.934 120.336 121.223 0.078 0.000 2.012 115 L HA -0.129 4.193 4.340 -0.030 0.000 0.210 115 L C 2.582 179.616 176.870 0.274 0.000 1.073 115 L CA 1.583 56.500 54.840 0.128 0.000 0.748 115 L CB -0.628 41.570 42.059 0.231 0.000 0.891 115 L HN 0.303 nan 8.230 nan 0.000 0.431 116 Y N 0.922 121.327 120.300 0.175 0.000 2.128 116 Y HA -0.313 4.219 4.550 -0.030 0.000 0.284 116 Y C 2.839 178.829 175.900 0.149 0.000 1.154 116 Y CA 1.718 59.924 58.100 0.178 0.000 1.149 116 Y CB -0.172 38.352 38.460 0.107 0.000 0.976 116 Y HN 0.176 nan 8.280 nan 0.000 0.505 117 Q N -0.892 118.962 119.800 0.091 0.000 2.119 117 Q HA -0.235 4.087 4.340 -0.030 0.000 0.201 117 Q C 2.165 178.136 176.000 -0.047 0.000 0.972 117 Q CA 1.974 57.769 55.803 -0.012 0.000 0.847 117 Q CB -0.832 27.954 28.738 0.080 0.000 0.903 117 Q HN 0.710 nan 8.270 nan 0.000 0.433 118 H N 0.087 119.065 119.070 -0.153 0.000 2.270 118 H HA -0.102 4.436 4.556 -0.030 0.000 0.299 118 H C 1.718 176.900 175.328 -0.244 0.000 1.077 118 H CA 1.924 57.812 56.048 -0.267 0.000 1.294 118 H CB -0.397 29.090 29.762 -0.458 0.000 1.371 118 H HN 0.163 nan 8.280 nan 0.000 0.491 119 F N 0.511 120.438 119.950 -0.038 0.000 2.234 119 F HA -0.051 4.458 4.527 -0.029 0.000 0.299 119 F C 2.735 178.439 175.800 -0.161 0.000 1.087 119 F CA 1.070 59.007 58.000 -0.105 0.000 1.340 119 F CB -0.102 38.904 39.000 0.009 0.000 1.031 119 F HN 0.163 nan 8.300 nan 0.000 0.500 120 K N 0.953 121.299 120.400 -0.090 0.000 2.026 120 K HA -0.184 4.118 4.320 -0.030 0.000 0.208 120 K C 2.287 178.843 176.600 -0.074 0.000 1.048 120 K CA 1.288 57.465 56.287 -0.183 0.000 0.929 120 K CB -0.330 31.893 32.500 -0.461 0.000 0.713 120 K HN 0.195 nan 8.250 nan 0.000 0.439 121 A N 1.455 124.231 122.820 -0.074 0.000 1.877 121 A HA -0.152 4.150 4.320 -0.030 0.000 0.216 121 A C 2.109 179.727 177.584 0.056 0.000 1.186 121 A CA 1.604 53.646 52.037 0.008 0.000 0.620 121 A CB -0.620 18.349 19.000 -0.051 0.000 0.822 121 A HN 0.363 nan 8.150 nan 0.000 0.443 122 I N -0.161 120.362 120.570 -0.078 0.000 2.127 122 I HA -0.336 3.816 4.170 -0.030 0.000 0.241 122 I C 3.016 179.165 176.117 0.053 0.000 1.075 122 I CA 1.280 62.548 61.300 -0.054 0.000 1.334 122 I CB -0.450 37.483 38.000 -0.111 0.000 1.040 122 I HN 0.362 nan 8.210 nan 0.000 0.405 123 A N 0.287 123.136 122.820 0.049 0.000 1.917 123 A HA -0.271 4.031 4.320 -0.030 0.000 0.219 123 A C 2.181 179.790 177.584 0.041 0.000 1.182 123 A CA 2.012 54.076 52.037 0.045 0.000 0.633 123 A CB -0.720 18.298 19.000 0.030 0.000 0.819 123 A HN 0.508 nan 8.150 nan 0.000 0.448 124 E N -1.468 118.760 120.200 0.047 0.000 2.268 124 E HA -0.157 4.175 4.350 -0.030 0.000 0.195 124 E C 0.742 177.289 176.600 -0.088 0.000 0.995 124 E CA 0.941 57.333 56.400 -0.013 0.000 0.836 124 E CB -0.117 29.565 29.700 -0.029 0.000 0.763 124 E HN 0.833 nan 8.360 nan 0.000 0.491 125 H N -1.206 117.849 119.070 -0.025 0.000 2.505 125 H HA 0.220 4.758 4.556 -0.030 0.000 0.289 125 H C -0.415 174.905 175.328 -0.014 0.000 1.052 125 H CA 0.289 56.324 56.048 -0.023 0.000 1.156 125 H CB 0.882 30.623 29.762 -0.034 0.000 1.507 125 H HN -0.122 nan 8.280 nan 0.000 0.548 126 T N -1.410 113.186 114.554 0.070 0.000 2.853 126 T HA 0.125 4.458 4.350 -0.030 0.000 0.311 126 T C -0.277 174.442 174.700 0.032 0.000 1.307 126 T CA -0.700 61.432 62.100 0.054 0.000 1.019 126 T CB 1.419 70.327 68.868 0.067 0.000 1.264 126 T HN 0.045 nan 8.240 nan 0.000 0.497 127 D N 1.613 122.033 120.400 0.033 0.000 2.379 127 D HA 0.224 4.846 4.640 -0.030 0.000 0.208 127 D C 0.590 176.911 176.300 0.036 0.000 1.065 127 D CA 0.189 54.206 54.000 0.028 0.000 0.848 127 D CB 0.341 41.156 40.800 0.025 0.000 0.949 127 D HN 0.423 nan 8.370 nan 0.000 0.509 128 L N 2.081 123.333 121.223 0.048 0.000 2.426 128 L HA 0.185 4.508 4.340 -0.030 0.000 0.271 128 L C -2.101 174.784 176.870 0.026 0.000 1.169 128 L CA -1.563 53.310 54.840 0.054 0.000 0.836 128 L CB 0.202 42.307 42.059 0.077 0.000 1.112 128 L HN -0.329 nan 8.230 nan 0.000 0.465 129 P HA -0.009 nan 4.420 nan 0.000 0.265 129 P C -1.128 176.104 177.300 -0.113 0.000 1.193 129 P CA 0.034 63.082 63.100 -0.088 0.000 0.765 129 P CB 0.453 32.064 31.700 -0.148 0.000 0.823 130 Q N 2.736 122.451 119.800 -0.141 0.000 2.322 130 Q HA 0.457 4.779 4.340 -0.030 0.000 0.265 130 Q C -0.312 175.571 176.000 -0.195 0.000 0.985 130 Q CA -0.446 55.294 55.803 -0.105 0.000 0.849 130 Q CB 1.864 30.584 28.738 -0.030 0.000 1.274 130 Q HN 0.451 nan 8.270 nan 0.000 0.449 131 I N 3.430 123.898 120.570 -0.170 0.000 2.330 131 I HA 0.249 4.401 4.170 -0.030 0.000 0.289 131 I C 0.163 176.219 176.117 -0.102 0.000 1.001 131 I CA -0.559 60.626 61.300 -0.191 0.000 1.193 131 I CB 0.905 38.797 38.000 -0.181 0.000 1.345 131 I HN 0.310 nan 8.210 nan 0.000 0.461 132 L N 6.078 127.210 121.223 -0.152 0.000 2.461 132 L HA 0.116 4.438 4.340 -0.030 0.000 0.272 132 L C -0.705 176.199 176.870 0.057 0.000 1.197 132 L CA 0.075 54.794 54.840 -0.202 0.000 0.836 132 L CB 0.045 41.905 42.059 -0.331 0.000 1.105 132 L HN 0.482 nan 8.230 nan 0.000 0.477 133 Y N 2.961 123.248 120.300 -0.021 0.000 2.329 133 Y HA 0.383 4.915 4.550 -0.029 0.000 0.328 133 Y C -0.833 175.129 175.900 0.104 0.000 0.992 133 Y CA -1.698 56.433 58.100 0.051 0.000 1.151 133 Y CB 1.411 39.922 38.460 0.085 0.000 1.150 133 Y HN 0.553 nan 8.280 nan 0.000 0.450 134 N N 4.353 123.055 118.700 0.003 0.000 2.446 134 N HA 0.518 5.240 4.740 -0.030 0.000 0.265 134 N C -1.919 173.464 175.510 -0.211 0.000 0.975 134 N CA -0.272 52.727 53.050 -0.085 0.000 0.928 134 N CB 1.612 40.120 38.487 0.036 0.000 1.160 134 N HN 0.439 nan 8.380 nan 0.000 0.495 135 V N 6.905 126.653 119.914 -0.277 0.000 2.666 135 V HA 0.393 4.496 4.120 -0.030 0.000 0.261 135 V C -2.075 173.950 176.094 -0.114 0.000 0.892 135 V CA -1.448 60.713 62.300 -0.233 0.000 0.937 135 V CB 1.453 33.031 31.823 -0.409 0.000 1.063 135 V HN 0.612 nan 8.190 nan 0.000 0.494 136 P HA -0.141 nan 4.420 nan 0.000 0.218 136 P C 1.813 179.103 177.300 -0.016 0.000 1.146 136 P CA 2.073 65.159 63.100 -0.023 0.000 0.813 136 P CB 0.204 31.898 31.700 -0.011 0.000 0.778 137 S N -1.005 114.680 115.700 -0.024 0.000 2.447 137 S HA -0.079 4.373 4.470 -0.030 0.000 0.233 137 S C 1.846 176.446 174.600 -0.001 0.000 1.006 137 S CA 0.760 58.952 58.200 -0.014 0.000 0.957 137 S CB -0.649 62.537 63.200 -0.023 0.000 0.773 137 S HN 0.173 nan 8.310 nan 0.000 0.507 138 R N 0.596 121.092 120.500 -0.007 0.000 2.206 138 R HA 0.124 4.446 4.340 -0.030 0.000 0.198 138 R C 2.302 178.628 176.300 0.042 0.000 0.986 138 R CA 1.236 57.341 56.100 0.009 0.000 1.029 138 R CB -0.181 30.113 30.300 -0.011 0.000 0.966 138 R HN 0.711 nan 8.270 nan 0.000 0.487 139 T N -3.711 110.871 114.554 0.046 0.000 3.023 139 T HA 0.177 4.510 4.350 -0.030 0.000 0.249 139 T C 1.499 176.251 174.700 0.086 0.000 1.050 139 T CA 0.615 62.783 62.100 0.113 0.000 1.088 139 T CB 0.751 69.675 68.868 0.093 0.000 0.946 139 T HN 0.293 nan 8.240 nan 0.000 0.480 140 G N 0.690 109.512 108.800 0.037 0.000 2.148 140 G HA2 -0.241 3.701 3.960 -0.030 0.000 0.254 140 G HA3 -0.241 3.701 3.960 -0.030 0.000 0.254 140 G C 0.199 175.097 174.900 -0.003 0.000 0.981 140 G CA 0.057 45.162 45.100 0.008 0.000 0.670 140 G HN 1.115 nan 8.290 nan 0.000 0.528 141 C N 0.200 119.505 119.300 0.008 0.000 2.686 141 C HA 0.739 5.181 4.460 -0.030 0.000 0.318 141 C C -1.319 173.681 174.990 0.017 0.000 1.160 141 C CA -0.639 58.383 59.018 0.007 0.000 1.396 141 C CB 2.024 29.767 27.740 0.004 0.000 1.924 141 C HN 0.415 nan 8.230 nan 0.000 0.471 142 D N 4.265 124.679 120.400 0.023 0.000 2.462 142 D HA 0.334 4.956 4.640 -0.030 0.000 0.245 142 D C -0.786 175.546 176.300 0.054 0.000 1.122 142 D CA -0.264 53.755 54.000 0.031 0.000 0.864 142 D CB 1.411 42.224 40.800 0.021 0.000 1.098 142 D HN 0.610 nan 8.370 nan 0.000 0.541 143 L N 5.320 126.589 121.223 0.077 0.000 2.485 143 L HA 0.291 4.613 4.340 -0.030 0.000 0.279 143 L C -0.810 176.107 176.870 0.079 0.000 1.124 143 L CA 0.098 55.001 54.840 0.105 0.000 0.888 143 L CB -0.127 42.016 42.059 0.140 0.000 1.217 143 L HN 0.378 nan 8.230 nan 0.000 0.464 144 L N 7.601 128.864 121.223 0.067 0.000 2.418 144 L HA 0.296 4.618 4.340 -0.030 0.000 0.265 144 L C -1.077 175.819 176.870 0.045 0.000 1.143 144 L CA -1.669 53.199 54.840 0.048 0.000 0.809 144 L CB 0.313 42.392 42.059 0.033 0.000 1.124 144 L HN 0.445 nan 8.230 nan 0.000 0.456 145 P HA -0.233 nan 4.420 nan 0.000 0.217 145 P C 1.274 178.573 177.300 -0.001 0.000 1.151 145 P CA 1.217 64.329 63.100 0.020 0.000 0.849 145 P CB 0.199 31.905 31.700 0.010 0.000 0.787 146 E N -0.918 119.281 120.200 -0.001 0.000 2.051 146 E HA -0.158 4.175 4.350 -0.030 0.000 0.192 146 E C 1.487 178.083 176.600 -0.006 0.000 0.991 146 E CA 1.790 58.181 56.400 -0.013 0.000 0.799 146 E CB -0.362 29.329 29.700 -0.014 0.000 0.748 146 E HN 0.179 nan 8.360 nan 0.000 0.449 147 T N 0.543 115.113 114.554 0.025 0.000 2.821 147 T HA -0.093 4.239 4.350 -0.030 0.000 0.267 147 T C 1.984 176.731 174.700 0.078 0.000 1.046 147 T CA 1.090 63.232 62.100 0.069 0.000 1.139 147 T CB -0.137 68.801 68.868 0.118 0.000 0.871 147 T HN 0.026 nan 8.240 nan 0.000 0.454 148 V N 1.773 121.711 119.914 0.040 0.000 2.287 148 V HA -0.145 3.957 4.120 -0.030 0.000 0.248 148 V C 2.905 178.931 176.094 -0.114 0.000 1.053 148 V CA 1.994 64.293 62.300 -0.003 0.000 1.027 148 V CB -1.517 30.318 31.823 0.021 0.000 0.646 148 V HN 0.586 nan 8.190 nan 0.000 0.447 149 G N -0.371 108.361 108.800 -0.113 0.000 2.491 149 G HA2 -0.290 3.652 3.960 -0.030 0.000 0.218 149 G HA3 -0.290 3.652 3.960 -0.030 0.000 0.218 149 G C 1.730 176.572 174.900 -0.096 0.000 1.180 149 G CA 1.014 46.025 45.100 -0.149 0.000 0.774 149 G HN 0.411 nan 8.290 nan 0.000 0.562 150 R N -0.330 120.157 120.500 -0.023 0.000 2.094 150 R HA -0.041 4.281 4.340 -0.030 0.000 0.239 150 R C 2.711 179.110 176.300 0.165 0.000 1.137 150 R CA 1.514 57.640 56.100 0.043 0.000 0.943 150 R CB -0.578 29.728 30.300 0.011 0.000 0.850 150 R HN 0.354 nan 8.270 nan 0.000 0.433 151 L N -0.120 121.214 121.223 0.185 0.000 2.141 151 L HA -0.100 4.222 4.340 -0.030 0.000 0.209 151 L C 2.534 179.436 176.870 0.053 0.000 1.094 151 L CA 0.871 55.805 54.840 0.157 0.000 0.763 151 L CB -0.432 41.703 42.059 0.126 0.000 0.908 151 L HN 0.270 nan 8.230 nan 0.000 0.437 152 A N -0.100 122.663 122.820 -0.095 0.000 2.125 152 A HA -0.180 4.122 4.320 -0.030 0.000 0.219 152 A C 2.205 179.754 177.584 -0.059 0.000 1.156 152 A CA 1.285 53.189 52.037 -0.221 0.000 0.671 152 A CB -0.305 18.211 19.000 -0.807 0.000 0.794 152 A HN 0.343 nan 8.150 nan 0.000 0.459 153 K N -0.337 120.053 120.400 -0.017 0.000 2.432 153 K HA 0.092 4.394 4.320 -0.030 0.000 0.196 153 K C -0.091 176.538 176.600 0.049 0.000 1.038 153 K CA 0.096 56.395 56.287 0.019 0.000 0.986 153 K CB -0.019 32.498 32.500 0.029 0.000 0.782 153 K HN 0.302 nan 8.250 nan 0.000 0.485 154 V N 1.952 121.904 119.914 0.063 0.000 2.572 154 V HA -0.086 4.016 4.120 -0.030 0.000 0.291 154 V C 1.527 177.650 176.094 0.048 0.000 1.039 154 V CA 0.190 62.522 62.300 0.052 0.000 1.055 154 V CB 1.321 33.167 31.823 0.037 0.000 0.969 154 V HN 0.106 nan 8.190 nan 0.000 0.482 155 K N 4.261 124.682 120.400 0.035 0.000 2.034 155 K HA -0.183 4.119 4.320 -0.030 0.000 0.214 155 K C 1.509 178.125 176.600 0.027 0.000 1.051 155 K CA 2.292 58.597 56.287 0.030 0.000 0.931 155 K CB -0.479 32.033 32.500 0.020 0.000 0.715 155 K HN 1.026 nan 8.250 nan 0.000 0.446 156 N N -0.068 118.642 118.700 0.018 0.000 2.268 156 N HA 0.081 4.803 4.740 -0.030 0.000 0.204 156 N C 0.055 175.555 175.510 -0.017 0.000 1.124 156 N CA 0.040 53.089 53.050 -0.002 0.000 0.838 156 N CB -0.233 38.254 38.487 0.000 0.000 0.994 156 N HN 0.375 nan 8.380 nan 0.000 0.489 157 I N 1.824 122.407 120.570 0.023 0.000 2.291 157 I HA 0.130 4.282 4.170 -0.030 0.000 0.292 157 I C 0.816 176.987 176.117 0.091 0.000 1.064 157 I CA -0.586 60.736 61.300 0.037 0.000 1.269 157 I CB 0.660 38.711 38.000 0.084 0.000 1.418 157 I HN 0.015 nan 8.210 nan 0.000 0.485 158 I N 2.426 122.908 120.570 -0.146 0.000 4.139 158 I HA 0.602 4.754 4.170 -0.030 0.000 0.335 158 I C 0.701 176.265 176.117 -0.922 0.000 1.327 158 I CA -0.096 61.015 61.300 -0.316 0.000 1.112 158 I CB 0.331 38.099 38.000 -0.388 0.000 1.058 158 I HN 0.437 nan 8.210 nan 0.000 0.396 159 G N 0.623 108.743 108.800 -1.135 0.000 2.495 159 G HA2 0.631 4.573 3.960 -0.030 0.000 0.294 159 G HA3 0.631 4.573 3.960 -0.030 0.000 0.294 159 G C -2.140 172.361 174.900 -0.665 0.000 1.397 159 G CA -0.553 43.718 45.100 -1.380 0.000 0.790 159 G HN 0.180 nan 8.290 nan 0.000 0.486 160 I N -0.646 119.734 120.570 -0.317 0.000 2.619 160 I HA 0.786 4.938 4.170 -0.030 0.000 0.292 160 I C 0.091 176.226 176.117 0.030 0.000 1.100 160 I CA -1.002 60.292 61.300 -0.010 0.000 1.043 160 I CB 1.724 39.840 38.000 0.193 0.000 1.239 160 I HN 0.912 nan 8.210 nan 0.000 0.420 161 R N 5.155 125.689 120.500 0.057 0.000 2.215 161 R HA 0.525 4.847 4.340 -0.030 0.000 0.336 161 R C -0.694 175.701 176.300 0.157 0.000 0.996 161 R CA -0.581 55.553 56.100 0.056 0.000 0.847 161 R CB 0.935 31.228 30.300 -0.011 0.000 1.127 161 R HN 0.644 nan 8.270 nan 0.000 0.465 162 E N 2.222 122.448 120.200 0.043 0.000 2.073 162 E HA 0.447 4.779 4.350 -0.030 0.000 0.269 162 E C -0.351 176.258 176.600 0.015 0.000 0.917 162 E CA -0.241 56.212 56.400 0.088 0.000 0.757 162 E CB 1.633 31.470 29.700 0.228 0.000 1.111 162 E HN 0.686 nan 8.360 nan 0.000 0.410 163 A N 2.982 125.838 122.820 0.060 0.000 2.545 163 A HA 0.044 4.346 4.320 -0.030 0.000 0.277 163 A C 1.509 179.090 177.584 -0.005 0.000 1.301 163 A CA 0.246 52.301 52.037 0.030 0.000 0.935 163 A CB -0.223 18.846 19.000 0.115 0.000 1.093 163 A HN 0.524 nan 8.150 nan 0.000 0.519 164 T N -4.072 110.491 114.554 0.016 0.000 2.995 164 T HA 0.254 4.586 4.350 -0.030 0.000 0.269 164 T C 1.691 176.393 174.700 0.004 0.000 1.091 164 T CA 1.262 63.368 62.100 0.010 0.000 1.128 164 T CB -0.309 68.578 68.868 0.032 0.000 0.891 164 T HN 1.574 nan 8.240 nan 0.000 0.492 165 G N 1.639 110.449 108.800 0.017 0.000 2.189 165 G HA2 -0.289 3.653 3.960 -0.030 0.000 0.267 165 G HA3 -0.289 3.653 3.960 -0.030 0.000 0.267 165 G C 0.071 174.997 174.900 0.043 0.000 0.975 165 G CA 0.134 45.244 45.100 0.017 0.000 0.644 165 G HN 0.778 nan 8.290 nan 0.000 0.537 166 N N 0.694 119.428 118.700 0.058 0.000 2.521 166 N HA 0.443 5.165 4.740 -0.030 0.000 0.236 166 N C 1.601 177.155 175.510 0.073 0.000 1.067 166 N CA -0.448 52.633 53.050 0.050 0.000 0.939 166 N CB 0.290 38.800 38.487 0.038 0.000 1.201 166 N HN 0.231 nan 8.380 nan 0.000 0.511 167 L N 1.619 122.876 121.223 0.057 0.000 2.362 167 L HA -0.101 4.221 4.340 -0.030 0.000 0.219 167 L C 2.088 178.942 176.870 -0.027 0.000 1.134 167 L CA 1.079 55.943 54.840 0.039 0.000 0.807 167 L CB -0.533 41.537 42.059 0.018 0.000 0.927 167 L HN 0.581 nan 8.230 nan 0.000 0.447 168 T N -3.481 111.064 114.554 -0.014 0.000 3.007 168 T HA -0.128 4.204 4.350 -0.030 0.000 0.270 168 T C 1.959 176.640 174.700 -0.032 0.000 1.107 168 T CA 0.411 62.493 62.100 -0.031 0.000 1.118 168 T CB -0.184 68.673 68.868 -0.018 0.000 0.889 168 T HN 0.212 nan 8.240 nan 0.000 0.506 169 R N 0.876 121.375 120.500 -0.002 0.000 2.148 169 R HA 0.076 4.398 4.340 -0.030 0.000 0.227 169 R C 2.457 178.740 176.300 -0.028 0.000 1.103 169 R CA 0.721 56.832 56.100 0.019 0.000 0.983 169 R CB -1.197 29.155 30.300 0.087 0.000 0.874 169 R HN 0.420 nan 8.270 nan 0.000 0.451 170 V N 2.187 122.013 119.914 -0.147 0.000 2.233 170 V HA -0.268 3.835 4.120 -0.030 0.000 0.247 170 V C 1.967 177.959 176.094 -0.169 0.000 1.050 170 V CA 1.936 64.050 62.300 -0.310 0.000 1.010 170 V CB -0.473 30.980 31.823 -0.618 0.000 0.637 170 V HN 0.332 nan 8.190 nan 0.000 0.444 171 N N -0.599 118.017 118.700 -0.140 0.000 2.409 171 N HA -0.091 4.631 4.740 -0.030 0.000 0.179 171 N C 1.932 177.409 175.510 -0.054 0.000 1.032 171 N CA 0.780 53.775 53.050 -0.092 0.000 0.898 171 N CB -0.053 38.380 38.487 -0.090 0.000 0.971 171 N HN 0.617 nan 8.380 nan 0.000 0.441 172 Q N 0.422 120.196 119.800 -0.043 0.000 2.119 172 Q HA 0.023 4.346 4.340 -0.030 0.000 0.201 172 Q C 1.967 177.956 176.000 -0.018 0.000 0.972 172 Q CA 0.895 56.683 55.803 -0.025 0.000 0.847 172 Q CB 0.118 28.847 28.738 -0.015 0.000 0.903 172 Q HN 0.371 nan 8.270 nan 0.000 0.433 173 I N 0.566 121.134 120.570 -0.004 0.000 2.233 173 I HA -0.239 3.913 4.170 -0.030 0.000 0.243 173 I C 2.463 178.581 176.117 0.002 0.000 1.093 173 I CA 0.926 62.233 61.300 0.011 0.000 1.380 173 I CB -0.191 37.858 38.000 0.082 0.000 1.067 173 I HN 0.103 nan 8.210 nan 0.000 0.413 174 K N 1.377 121.784 120.400 0.012 0.000 2.074 174 K HA -0.287 4.015 4.320 -0.030 0.000 0.209 174 K C 2.121 178.720 176.600 -0.002 0.000 1.048 174 K CA 1.961 58.262 56.287 0.023 0.000 0.926 174 K CB -0.196 32.301 32.500 -0.005 0.000 0.713 174 K HN 0.347 nan 8.250 nan 0.000 0.444 175 E N 0.135 120.323 120.200 -0.020 0.000 2.209 175 E HA -0.206 4.126 4.350 -0.030 0.000 0.196 175 E C 1.267 177.847 176.600 -0.033 0.000 0.993 175 E CA 1.018 57.403 56.400 -0.024 0.000 0.819 175 E CB 0.120 29.803 29.700 -0.027 0.000 0.745 175 E HN 0.259 nan 8.360 nan 0.000 0.477 176 L N 0.623 121.816 121.223 -0.049 0.000 2.616 176 L HA 0.184 4.506 4.340 -0.030 0.000 0.229 176 L C 0.660 177.460 176.870 -0.117 0.000 1.110 176 L CA 0.170 54.966 54.840 -0.073 0.000 0.884 176 L CB 0.994 43.007 42.059 -0.076 0.000 1.115 176 L HN 0.133 nan 8.230 nan 0.000 0.481 177 V N -4.217 115.623 119.914 -0.123 0.000 3.126 177 V HA 0.812 4.914 4.120 -0.030 0.000 0.314 177 V C 0.252 176.312 176.094 -0.057 0.000 1.138 177 V CA -0.714 61.474 62.300 -0.187 0.000 1.034 177 V CB 1.459 33.023 31.823 -0.432 0.000 1.075 177 V HN 0.153 nan 8.190 nan 0.000 0.442 178 S N -0.320 115.365 115.700 -0.025 0.000 2.614 178 S HA 0.424 4.876 4.470 -0.030 0.000 0.265 178 S C 1.092 175.751 174.600 0.098 0.000 1.303 178 S CA 0.361 58.584 58.200 0.038 0.000 1.000 178 S CB 0.660 63.884 63.200 0.040 0.000 0.935 178 S HN 1.546 nan 8.310 nan 0.000 0.551 179 D N 0.569 121.018 120.400 0.081 0.000 2.221 179 D HA -0.129 4.493 4.640 -0.030 0.000 0.204 179 D C 1.265 177.623 176.300 0.097 0.000 0.982 179 D CA 1.415 55.474 54.000 0.097 0.000 0.857 179 D CB -0.889 39.952 40.800 0.069 0.000 0.934 179 D HN 0.835 nan 8.370 nan 0.000 0.475 180 D N -1.705 118.744 120.400 0.082 0.000 2.349 180 D HA 0.070 4.692 4.640 -0.030 0.000 0.215 180 D C 0.328 176.654 176.300 0.044 0.000 1.016 180 D CA -0.624 53.397 54.000 0.034 0.000 0.870 180 D CB -0.848 39.967 40.800 0.027 0.000 0.917 180 D HN 0.424 nan 8.370 nan 0.000 0.524 181 F N 1.875 121.809 119.950 -0.027 0.000 2.543 181 F HA 0.174 4.684 4.527 -0.030 0.000 0.375 181 F C 0.133 175.938 175.800 0.008 0.000 1.075 181 F CA -0.535 57.454 58.000 -0.017 0.000 1.225 181 F CB 0.756 39.764 39.000 0.013 0.000 1.099 181 F HN -0.308 nan 8.300 nan 0.000 0.561 182 V N 7.290 126.965 119.914 -0.397 0.000 2.498 182 V HA 0.180 4.283 4.120 -0.030 0.000 0.279 182 V C -0.295 175.810 176.094 0.018 0.000 1.048 182 V CA -0.651 61.536 62.300 -0.189 0.000 0.967 182 V CB 1.103 32.789 31.823 -0.229 0.000 0.988 182 V HN 0.378 nan 8.190 nan 0.000 0.473 183 L N 6.675 128.184 121.223 0.477 0.000 2.316 183 L HA 0.583 4.905 4.340 -0.030 0.000 0.280 183 L C -0.363 176.790 176.870 0.471 0.000 1.006 183 L CA -0.055 55.040 54.840 0.424 0.000 0.836 183 L CB 1.138 43.395 42.059 0.330 0.000 1.221 183 L HN 0.466 nan 8.230 nan 0.000 0.418 184 L N 1.454 122.827 121.223 0.251 0.000 2.365 184 L HA 0.540 4.862 4.340 -0.030 0.000 0.273 184 L C 0.453 176.984 176.870 -0.565 0.000 1.000 184 L CA -0.546 54.279 54.840 -0.025 0.000 0.819 184 L CB 2.192 44.230 42.059 -0.036 0.000 1.284 184 L HN 0.545 nan 8.230 nan 0.000 0.418 185 S N 1.032 116.154 115.700 -0.964 0.000 2.565 185 S HA 0.366 4.818 4.470 -0.030 0.000 0.276 185 S C 0.816 175.147 174.600 -0.449 0.000 1.326 185 S CA -0.011 57.507 58.200 -1.137 0.000 1.045 185 S CB 1.061 63.736 63.200 -0.875 0.000 0.918 185 S HN 0.809 nan 8.310 nan 0.000 0.505 186 G N 2.444 111.063 108.800 -0.301 0.000 3.575 186 G HA2 0.242 4.184 3.960 -0.030 0.000 0.273 186 G HA3 0.242 4.184 3.960 -0.030 0.000 0.273 186 G C -0.518 174.340 174.900 -0.069 0.000 1.053 186 G CA -0.335 44.711 45.100 -0.090 0.000 0.803 186 G HN 0.698 nan 8.290 nan 0.000 0.528 187 D N -0.341 119.974 120.400 -0.141 0.000 2.389 187 D HA 0.222 4.844 4.640 -0.030 0.000 0.256 187 D C 0.755 176.969 176.300 -0.143 0.000 1.239 187 D CA -0.529 53.394 54.000 -0.127 0.000 0.925 187 D CB 1.005 41.737 40.800 -0.113 0.000 1.145 187 D HN -0.141 nan 8.370 nan 0.000 0.542 188 D N 2.499 122.825 120.400 -0.123 0.000 2.133 188 D HA -0.240 4.382 4.640 -0.030 0.000 0.192 188 D C 1.785 177.805 176.300 -0.466 0.000 1.001 188 D CA 1.469 55.306 54.000 -0.271 0.000 0.844 188 D CB 0.138 40.873 40.800 -0.109 0.000 0.944 188 D HN 0.557 nan 8.370 nan 0.000 0.447 189 A N 0.663 123.356 122.820 -0.213 0.000 2.019 189 A HA -0.136 4.166 4.320 -0.030 0.000 0.219 189 A C 2.151 179.708 177.584 -0.046 0.000 1.164 189 A CA 2.044 54.037 52.037 -0.073 0.000 0.644 189 A CB -0.184 18.835 19.000 0.033 0.000 0.805 189 A HN 0.322 nan 8.150 nan 0.000 0.449 190 S N -1.894 113.772 115.700 -0.057 0.000 2.578 190 S HA 0.537 4.989 4.470 -0.030 0.000 0.231 190 S C 1.569 176.195 174.600 0.043 0.000 0.994 190 S CA 0.645 58.850 58.200 0.010 0.000 0.956 190 S CB 0.157 63.376 63.200 0.032 0.000 0.870 190 S HN 0.686 nan 8.310 nan 0.000 0.494 191 A N 1.927 124.729 122.820 -0.031 0.000 1.930 191 A HA 0.119 4.421 4.320 -0.030 0.000 0.217 191 A C 2.052 179.709 177.584 0.120 0.000 1.175 191 A CA 1.377 53.414 52.037 0.000 0.000 0.627 191 A CB -0.714 18.226 19.000 -0.100 0.000 0.815 191 A HN 0.538 nan 8.150 nan 0.000 0.443 192 L N 0.126 121.412 121.223 0.106 0.000 2.056 192 L HA -0.132 4.190 4.340 -0.030 0.000 0.207 192 L C 1.595 178.569 176.870 0.174 0.000 1.078 192 L CA 2.387 57.335 54.840 0.180 0.000 0.749 192 L CB -0.694 41.477 42.059 0.187 0.000 0.901 192 L HN 0.315 nan 8.230 nan 0.000 0.433 193 D N -0.795 119.671 120.400 0.110 0.000 2.123 193 D HA -0.275 4.347 4.640 -0.030 0.000 0.196 193 D C 2.052 178.384 176.300 0.054 0.000 0.992 193 D CA 1.676 55.701 54.000 0.043 0.000 0.833 193 D CB -0.417 40.405 40.800 0.038 0.000 0.954 193 D HN 0.418 nan 8.370 nan 0.000 0.455 194 F N 0.798 120.735 119.950 -0.021 0.000 2.095 194 F HA -0.201 4.307 4.527 -0.031 0.000 0.298 194 F C 2.408 178.196 175.800 -0.021 0.000 1.104 194 F CA 1.390 59.377 58.000 -0.022 0.000 1.232 194 F CB -0.098 38.898 39.000 -0.008 0.000 0.987 194 F HN -0.131 nan 8.300 nan 0.000 0.475 195 M N -0.446 119.330 119.600 0.294 0.000 2.132 195 M HA -0.243 4.219 4.480 -0.030 0.000 0.263 195 M C 2.309 178.684 176.300 0.124 0.000 1.065 195 M CA 1.719 57.158 55.300 0.232 0.000 1.122 195 M CB -0.705 32.088 32.600 0.320 0.000 1.365 195 M HN 0.259 nan 8.290 nan 0.000 0.411 196 Q N 0.962 120.730 119.800 -0.054 0.000 2.181 196 Q HA -0.151 4.171 4.340 -0.030 0.000 0.205 196 Q C 1.713 177.484 176.000 -0.382 0.000 0.980 196 Q CA 1.199 56.609 55.803 -0.655 0.000 0.862 196 Q CB -0.079 28.124 28.738 -0.891 0.000 0.905 196 Q HN 0.528 nan 8.270 nan 0.000 0.429 197 L N -1.508 119.559 121.223 -0.260 0.000 2.552 197 L HA 0.103 4.425 4.340 -0.030 0.000 0.227 197 L C 1.224 177.951 176.870 -0.238 0.000 1.146 197 L CA 0.646 55.336 54.840 -0.249 0.000 0.858 197 L CB 0.311 42.204 42.059 -0.277 0.000 0.969 197 L HN 0.516 nan 8.230 nan 0.000 0.451 198 G N -1.164 107.509 108.800 -0.212 0.000 2.227 198 G HA2 -0.168 3.774 3.960 -0.030 0.000 0.168 198 G HA3 -0.168 3.774 3.960 -0.030 0.000 0.168 198 G C 0.570 175.250 174.900 -0.367 0.000 1.006 198 G CA -0.448 44.521 45.100 -0.218 0.000 0.684 198 G HN 0.430 nan 8.290 nan 0.000 0.489 199 G N -0.779 107.826 108.800 -0.325 0.000 2.614 199 G HA2 0.441 4.384 3.960 -0.030 0.000 0.239 199 G HA3 0.441 4.384 3.960 -0.030 0.000 0.239 199 G C 0.330 175.153 174.900 -0.129 0.000 1.240 199 G CA 0.333 45.347 45.100 -0.143 0.000 0.842 199 G HN 0.492 nan 8.290 nan 0.000 0.584 200 H N -0.332 118.878 119.070 0.232 0.000 2.705 200 H HA 0.413 4.951 4.556 -0.031 0.000 0.269 200 H C 1.266 176.666 175.328 0.120 0.000 0.998 200 H CA 0.521 56.656 56.048 0.145 0.000 1.193 200 H CB 1.009 30.835 29.762 0.108 0.000 1.485 200 H HN 0.864 nan 8.280 nan 0.000 0.521 201 G N -0.373 108.557 108.800 0.217 0.000 2.336 201 G HA2 0.302 4.244 3.960 -0.030 0.000 0.286 201 G HA3 0.302 4.244 3.960 -0.030 0.000 0.286 201 G C -1.944 172.980 174.900 0.039 0.000 1.269 201 G CA -0.069 45.102 45.100 0.118 0.000 0.873 201 G HN 0.127 nan 8.290 nan 0.000 0.494 202 V N 0.189 120.096 119.914 -0.011 0.000 2.733 202 V HA 0.673 4.775 4.120 -0.030 0.000 0.306 202 V C -0.985 175.066 176.094 -0.072 0.000 1.084 202 V CA -0.886 61.367 62.300 -0.079 0.000 0.905 202 V CB 1.584 33.370 31.823 -0.063 0.000 1.010 202 V HN 0.736 nan 8.190 nan 0.000 0.424 203 I N 5.964 126.470 120.570 -0.106 0.000 2.291 203 I HA 0.405 4.557 4.170 -0.030 0.000 0.292 203 I C 0.301 176.376 176.117 -0.070 0.000 1.064 203 I CA 0.267 61.505 61.300 -0.102 0.000 1.269 203 I CB 1.348 39.253 38.000 -0.159 0.000 1.418 203 I HN 0.648 nan 8.210 nan 0.000 0.485 204 S N 4.714 120.393 115.700 -0.035 0.000 2.503 204 S HA 0.444 4.896 4.470 -0.030 0.000 0.301 204 S C 0.640 175.272 174.600 0.054 0.000 1.087 204 S CA -0.682 57.529 58.200 0.019 0.000 1.042 204 S CB 1.972 65.192 63.200 0.033 0.000 1.043 204 S HN 0.347 nan 8.310 nan 0.000 0.489 205 V N 4.211 124.193 119.914 0.114 0.000 2.599 205 V HA -0.018 4.084 4.120 -0.030 0.000 0.245 205 V C 2.464 178.622 176.094 0.107 0.000 1.046 205 V CA 1.824 64.186 62.300 0.103 0.000 1.065 205 V CB -0.968 30.927 31.823 0.120 0.000 0.703 205 V HN 0.949 nan 8.190 nan 0.000 0.464 206 T N 1.131 115.788 114.554 0.172 0.000 2.759 206 T HA -0.188 4.145 4.350 -0.030 0.000 0.269 206 T C 2.038 176.841 174.700 0.172 0.000 1.042 206 T CA 1.605 63.822 62.100 0.195 0.000 1.140 206 T CB -0.428 68.655 68.868 0.357 0.000 0.864 206 T HN 0.539 nan 8.240 nan 0.000 0.455 207 A N 2.148 125.068 122.820 0.167 0.000 2.131 207 A HA -0.173 4.130 4.320 -0.030 0.000 0.220 207 A C 2.216 179.985 177.584 0.308 0.000 1.158 207 A CA 1.206 53.356 52.037 0.188 0.000 0.665 207 A CB -0.613 18.460 19.000 0.121 0.000 0.795 207 A HN 0.449 nan 8.150 nan 0.000 0.460 208 N N -0.132 118.719 118.700 0.251 0.000 2.149 208 N HA -0.146 4.576 4.740 -0.030 0.000 0.188 208 N C 1.529 177.183 175.510 0.240 0.000 1.019 208 N CA 2.196 55.420 53.050 0.290 0.000 0.857 208 N CB -0.021 38.551 38.487 0.142 0.000 0.997 208 N HN 0.620 nan 8.380 nan 0.000 0.426 209 V N -4.340 115.673 119.914 0.166 0.000 3.502 209 V HA 0.590 4.692 4.120 -0.030 0.000 0.288 209 V C 0.715 176.898 176.094 0.149 0.000 1.461 209 V CA 0.259 62.601 62.300 0.070 0.000 1.029 209 V CB 0.584 32.407 31.823 -0.000 0.000 0.843 209 V HN 0.079 nan 8.190 nan 0.000 0.438 210 A N 0.058 122.999 122.820 0.201 0.000 2.795 210 A HA 0.872 5.174 4.320 -0.030 0.000 0.282 210 A C 1.502 179.176 177.584 0.149 0.000 0.964 210 A CA 0.514 52.648 52.037 0.161 0.000 1.045 210 A CB 0.252 19.315 19.000 0.106 0.000 1.174 210 A HN 0.745 nan 8.150 nan 0.000 0.493 211 A N 0.112 123.031 122.820 0.165 0.000 1.902 211 A HA -0.119 4.183 4.320 -0.030 0.000 0.217 211 A C 2.268 179.825 177.584 -0.044 0.000 1.181 211 A CA 2.006 54.051 52.037 0.013 0.000 0.623 211 A CB -0.465 18.351 19.000 -0.307 0.000 0.818 211 A HN 0.573 nan 8.150 nan 0.000 0.443 212 R N -0.105 120.358 120.500 -0.062 0.000 2.070 212 R HA -0.128 4.194 4.340 -0.030 0.000 0.233 212 R C 1.908 178.209 176.300 0.002 0.000 1.137 212 R CA 2.004 58.078 56.100 -0.043 0.000 0.945 212 R CB -1.451 28.832 30.300 -0.028 0.000 0.845 212 R HN 0.747 nan 8.270 nan 0.000 0.430 213 D N -0.214 120.204 120.400 0.030 0.000 2.104 213 D HA -0.131 4.491 4.640 -0.030 0.000 0.194 213 D C 2.067 178.401 176.300 0.057 0.000 0.994 213 D CA 1.694 55.720 54.000 0.043 0.000 0.830 213 D CB -0.195 40.636 40.800 0.053 0.000 0.959 213 D HN 0.255 nan 8.370 nan 0.000 0.452 214 M N 0.765 120.409 119.600 0.073 0.000 2.080 214 M HA -0.108 4.354 4.480 -0.030 0.000 0.260 214 M C 2.402 178.733 176.300 0.051 0.000 1.068 214 M CA 0.862 56.214 55.300 0.086 0.000 1.109 214 M CB -1.191 31.471 32.600 0.103 0.000 1.342 214 M HN -0.054 nan 8.290 nan 0.000 0.405 215 A N -0.259 122.576 122.820 0.025 0.000 1.908 215 A HA -0.220 4.083 4.320 -0.030 0.000 0.218 215 A C 2.099 179.687 177.584 0.007 0.000 1.181 215 A CA 1.696 53.736 52.037 0.005 0.000 0.627 215 A CB -0.726 18.263 19.000 -0.018 0.000 0.818 215 A HN 0.627 nan 8.150 nan 0.000 0.445 216 Q N -1.366 118.440 119.800 0.009 0.000 2.050 216 Q HA -0.157 4.165 4.340 -0.030 0.000 0.202 216 Q C 2.236 178.244 176.000 0.014 0.000 0.980 216 Q CA 1.604 57.411 55.803 0.007 0.000 0.840 216 Q CB -0.280 28.462 28.738 0.006 0.000 0.898 216 Q HN 0.786 nan 8.270 nan 0.000 0.424 217 M N 0.097 119.717 119.600 0.033 0.000 2.080 217 M HA -0.230 4.232 4.480 -0.030 0.000 0.260 217 M C 1.968 178.284 176.300 0.027 0.000 1.068 217 M CA 1.580 56.906 55.300 0.044 0.000 1.109 217 M CB -0.114 32.537 32.600 0.085 0.000 1.342 217 M HN 0.348 nan 8.290 nan 0.000 0.405 218 C N 0.230 119.548 119.300 0.032 0.000 2.435 218 C HA -0.100 4.342 4.460 -0.030 0.000 0.279 218 C C 2.672 177.660 174.990 -0.005 0.000 1.321 218 C CA 1.020 60.054 59.018 0.026 0.000 1.752 218 C CB -1.122 26.640 27.740 0.037 0.000 1.959 218 C HN 0.599 nan 8.230 nan 0.000 0.500 219 K N 0.980 121.375 120.400 -0.008 0.000 2.025 219 K HA -0.100 4.203 4.320 -0.030 0.000 0.207 219 K C 1.957 178.534 176.600 -0.039 0.000 1.049 219 K CA 1.275 57.553 56.287 -0.016 0.000 0.933 219 K CB -0.276 32.220 32.500 -0.006 0.000 0.714 219 K HN 0.433 nan 8.250 nan 0.000 0.438 220 L N 0.890 122.091 121.223 -0.037 0.000 2.013 220 L HA -0.245 4.077 4.340 -0.030 0.000 0.212 220 L C 2.723 179.440 176.870 -0.255 0.000 1.073 220 L CA 1.511 56.318 54.840 -0.054 0.000 0.753 220 L CB -0.726 41.318 42.059 -0.025 0.000 0.890 220 L HN 0.325 nan 8.230 nan 0.000 0.432 221 A N 0.121 122.752 122.820 -0.315 0.000 1.873 221 A HA -0.293 4.009 4.320 -0.030 0.000 0.218 221 A C 2.524 179.836 177.584 -0.453 0.000 1.193 221 A CA 2.305 53.987 52.037 -0.592 0.000 0.629 221 A CB -1.020 17.904 19.000 -0.127 0.000 0.826 221 A HN 0.446 nan 8.150 nan 0.000 0.447 222 A N -0.482 122.238 122.820 -0.166 0.000 1.978 222 A HA -0.175 4.127 4.320 -0.030 0.000 0.220 222 A C 1.780 179.294 177.584 -0.117 0.000 1.170 222 A CA 1.712 53.707 52.037 -0.070 0.000 0.636 222 A CB -0.509 18.487 19.000 -0.008 0.000 0.810 222 A HN 0.685 nan 8.150 nan 0.000 0.448 223 E N -1.602 118.485 120.200 -0.189 0.000 2.489 223 E HA 0.284 4.616 4.350 -0.030 0.000 0.193 223 E C 1.095 177.421 176.600 -0.456 0.000 1.057 223 E CA 0.249 56.504 56.400 -0.242 0.000 0.866 223 E CB -0.089 29.522 29.700 -0.149 0.000 0.916 223 E HN 0.733 nan 8.360 nan 0.000 0.500 224 G N 1.679 110.195 108.800 -0.473 0.000 2.159 224 G HA2 -0.304 3.638 3.960 -0.030 0.000 0.256 224 G HA3 -0.304 3.638 3.960 -0.030 0.000 0.256 224 G C -0.128 174.509 174.900 -0.439 0.000 0.977 224 G CA 0.092 44.954 45.100 -0.396 0.000 0.652 224 G HN 0.501 nan 8.290 nan 0.000 0.531 225 H N -0.284 118.584 119.070 -0.336 0.000 2.799 225 H HA 0.469 5.022 4.556 -0.005 0.000 0.225 225 H C 1.286 176.488 175.328 -0.211 0.000 1.904 225 H CA -0.591 55.348 56.048 -0.181 0.000 1.344 225 H CB -0.244 29.447 29.762 -0.118 0.000 1.744 225 H HN 0.339 nan 8.280 nan 0.000 0.542 226 F N 0.649 120.657 119.950 0.096 0.000 2.206 226 F HA -0.136 4.377 4.527 -0.023 0.000 0.298 226 F C 2.492 178.336 175.800 0.073 0.000 1.090 226 F CA 0.780 58.822 58.000 0.071 0.000 1.323 226 F CB -0.028 38.997 39.000 0.042 0.000 1.028 226 F HN 0.540 nan 8.300 nan 0.000 0.492 227 A N 0.155 123.111 122.820 0.226 0.000 1.902 227 A HA -0.212 4.090 4.320 -0.030 0.000 0.217 227 A C 1.992 179.639 177.584 0.106 0.000 1.181 227 A CA 1.953 54.078 52.037 0.146 0.000 0.623 227 A CB -0.672 18.396 19.000 0.114 0.000 0.818 227 A HN 0.326 nan 8.150 nan 0.000 0.443 228 E N 0.011 120.262 120.200 0.086 0.000 2.072 228 E HA 0.004 4.336 4.350 -0.030 0.000 0.191 228 E C 2.271 178.902 176.600 0.052 0.000 0.985 228 E CA 1.281 57.708 56.400 0.045 0.000 0.801 228 E CB -0.470 29.233 29.700 0.005 0.000 0.750 228 E HN 0.569 nan 8.360 nan 0.000 0.452 229 A N 1.048 123.903 122.820 0.059 0.000 1.908 229 A HA -0.236 4.066 4.320 -0.030 0.000 0.218 229 A C 2.054 179.705 177.584 0.112 0.000 1.181 229 A CA 1.645 53.724 52.037 0.069 0.000 0.627 229 A CB -0.438 18.588 19.000 0.044 0.000 0.818 229 A HN 0.078 nan 8.150 nan 0.000 0.445 230 R N -0.696 119.885 120.500 0.136 0.000 2.120 230 R HA -0.083 4.239 4.340 -0.030 0.000 0.234 230 R C 1.999 178.362 176.300 0.105 0.000 1.123 230 R CA 1.328 57.508 56.100 0.133 0.000 0.975 230 R CB -0.499 29.881 30.300 0.133 0.000 0.866 230 R HN 0.442 nan 8.270 nan 0.000 0.446 231 V N 1.302 121.266 119.914 0.083 0.000 2.295 231 V HA -0.259 3.843 4.120 -0.030 0.000 0.246 231 V C 2.229 178.363 176.094 0.067 0.000 1.049 231 V CA 1.768 64.106 62.300 0.065 0.000 1.024 231 V CB -0.362 31.487 31.823 0.043 0.000 0.648 231 V HN 0.266 nan 8.190 nan 0.000 0.447 232 I N 0.173 120.784 120.570 0.069 0.000 2.179 232 I HA -0.256 3.896 4.170 -0.030 0.000 0.242 232 I C 2.500 178.675 176.117 0.096 0.000 1.088 232 I CA 1.852 63.194 61.300 0.070 0.000 1.357 232 I CB -0.639 37.402 38.000 0.068 0.000 1.051 232 I HN 0.403 nan 8.210 nan 0.000 0.409 233 N N 0.528 119.307 118.700 0.131 0.000 2.094 233 N HA -0.241 4.481 4.740 -0.030 0.000 0.191 233 N C 1.878 177.471 175.510 0.139 0.000 1.023 233 N CA 1.354 54.514 53.050 0.183 0.000 0.857 233 N CB 0.130 38.738 38.487 0.201 0.000 1.013 233 N HN 0.336 nan 8.380 nan 0.000 0.426 234 Q N 0.654 120.527 119.800 0.122 0.000 2.172 234 Q HA -0.072 4.251 4.340 -0.030 0.000 0.200 234 Q C 1.937 178.047 176.000 0.184 0.000 0.964 234 Q CA 0.774 56.653 55.803 0.127 0.000 0.855 234 Q CB -0.410 28.398 28.738 0.117 0.000 0.918 234 Q HN 0.397 nan 8.270 nan 0.000 0.444 235 R N 0.213 120.799 120.500 0.144 0.000 2.096 235 R HA -0.028 4.294 4.340 -0.030 0.000 0.235 235 R C 1.757 178.152 176.300 0.160 0.000 1.127 235 R CA 0.871 57.064 56.100 0.155 0.000 0.968 235 R CB -0.002 30.328 30.300 0.049 0.000 0.861 235 R HN 0.203 nan 8.270 nan 0.000 0.440 236 L N -0.140 121.083 121.223 0.000 0.000 2.567 236 L HA 0.076 4.398 4.340 -0.030 0.000 0.225 236 L C 1.973 178.560 176.870 -0.472 0.000 1.119 236 L CA -0.267 54.433 54.840 -0.234 0.000 0.871 236 L CB 0.009 41.858 42.059 -0.349 0.000 1.036 236 L HN 0.234 nan 8.230 nan 0.000 0.459 237 M N 1.243 120.719 119.600 -0.207 0.000 2.132 237 M HA -0.036 4.426 4.480 -0.030 0.000 0.263 237 M C -0.810 175.435 176.300 -0.092 0.000 1.065 237 M CA 1.978 57.224 55.300 -0.090 0.000 1.122 237 M CB -0.950 31.678 32.600 0.046 0.000 1.365 237 M HN -0.090 nan 8.290 nan 0.000 0.411 238 P HA -0.128 nan 4.420 nan 0.000 0.218 238 P C 1.537 178.808 177.300 -0.048 0.000 1.148 238 P CA 0.955 63.968 63.100 -0.146 0.000 0.822 238 P CB -0.107 31.421 31.700 -0.288 0.000 0.784 239 L N -1.131 120.049 121.223 -0.072 0.000 2.072 239 L HA -0.122 4.200 4.340 -0.030 0.000 0.205 239 L C 2.325 179.259 176.870 0.106 0.000 1.079 239 L CA 1.909 56.742 54.840 -0.010 0.000 0.752 239 L CB -1.763 40.268 42.059 -0.046 0.000 0.906 239 L HN 0.092 nan 8.230 nan 0.000 0.436 240 H N -0.498 118.643 119.070 0.118 0.000 2.390 240 H HA -0.131 4.406 4.556 -0.031 0.000 0.298 240 H C 2.007 177.487 175.328 0.253 0.000 1.106 240 H CA 1.788 57.944 56.048 0.180 0.000 1.297 240 H CB -0.448 29.389 29.762 0.124 0.000 1.375 240 H HN 0.505 nan 8.280 nan 0.000 0.509 241 N N 0.027 118.896 118.700 0.282 0.000 2.258 241 N HA -0.063 4.659 4.740 -0.030 0.000 0.183 241 N C 1.653 177.308 175.510 0.242 0.000 1.029 241 N CA 0.324 53.514 53.050 0.234 0.000 0.857 241 N CB 0.286 38.845 38.487 0.119 0.000 1.008 241 N HN 0.015 nan 8.380 nan 0.000 0.433 242 K N 1.077 121.558 120.400 0.135 0.000 2.432 242 K HA 0.084 4.386 4.320 -0.030 0.000 0.196 242 K C 1.431 178.055 176.600 0.040 0.000 1.038 242 K CA 0.338 56.672 56.287 0.079 0.000 0.986 242 K CB -0.200 32.319 32.500 0.031 0.000 0.782 242 K HN 0.299 nan 8.250 nan 0.000 0.485 243 L N -0.115 121.112 121.223 0.007 0.000 2.622 243 L HA -0.020 4.302 4.340 -0.030 0.000 0.233 243 L C 0.601 177.144 176.870 -0.546 0.000 1.156 243 L CA 0.627 55.325 54.840 -0.236 0.000 0.866 243 L CB -0.226 41.654 42.059 -0.298 0.000 0.980 243 L HN 0.011 nan 8.230 nan 0.000 0.448 244 F N -3.069 116.907 119.950 0.044 0.000 2.698 244 F HA 0.130 4.638 4.527 -0.031 0.000 0.304 244 F C 1.543 177.354 175.800 0.019 0.000 1.108 244 F CA -0.108 57.912 58.000 0.033 0.000 1.263 244 F CB -0.081 38.941 39.000 0.036 0.000 1.013 244 F HN -0.277 nan 8.300 nan 0.000 0.532 245 V N 0.005 119.980 119.914 0.102 0.000 2.490 245 V HA -0.139 3.963 4.120 -0.030 0.000 0.250 245 V C 0.858 176.973 176.094 0.035 0.000 1.061 245 V CA 1.924 64.257 62.300 0.056 0.000 1.064 245 V CB -0.071 31.758 31.823 0.010 0.000 0.670 245 V HN 0.291 nan 8.190 nan 0.000 0.461 246 E N -0.775 119.437 120.200 0.019 0.000 2.359 246 E HA 0.398 4.730 4.350 -0.030 0.000 0.266 246 E C -2.704 173.916 176.600 0.034 0.000 0.920 246 E CA -2.484 53.923 56.400 0.013 0.000 0.788 246 E CB 1.780 31.466 29.700 -0.022 0.000 1.279 246 E HN 0.068 nan 8.360 nan 0.000 0.438 247 P HA -0.110 nan 4.420 nan 0.000 0.260 247 P C -0.659 176.665 177.300 0.040 0.000 1.185 247 P CA 0.371 63.510 63.100 0.066 0.000 0.763 247 P CB 0.187 31.915 31.700 0.047 0.000 0.776 248 N N 5.326 124.066 118.700 0.066 0.000 2.412 248 N HA -0.039 4.683 4.740 -0.030 0.000 0.258 248 N C -1.613 173.910 175.510 0.022 0.000 1.236 248 N CA -0.790 52.252 53.050 -0.013 0.000 0.882 248 N CB 0.494 39.022 38.487 0.068 0.000 1.066 248 N HN 0.261 nan 8.380 nan 0.000 0.465 249 P HA 0.207 nan 4.420 nan 0.000 0.274 249 P C 1.048 178.336 177.300 -0.020 0.000 1.673 249 P CA -0.089 62.989 63.100 -0.035 0.000 1.193 249 P CB 0.127 31.818 31.700 -0.015 0.000 1.571 250 I N 1.196 121.760 120.570 -0.010 0.000 2.118 250 I HA -0.189 3.963 4.170 -0.030 0.000 0.241 250 I C -0.582 175.554 176.117 0.032 0.000 1.070 250 I CA 1.933 63.240 61.300 0.012 0.000 1.327 250 I CB -1.956 36.046 38.000 0.002 0.000 1.034 250 I HN 0.076 nan 8.210 nan 0.000 0.405 251 P HA -0.106 nan 4.420 nan 0.000 0.216 251 P C 2.005 179.352 177.300 0.078 0.000 1.153 251 P CA 0.967 64.084 63.100 0.028 0.000 0.844 251 P CB 0.044 31.711 31.700 -0.055 0.000 0.787 252 V N 0.095 119.998 119.914 -0.018 0.000 2.515 252 V HA -0.212 3.890 4.120 -0.030 0.000 0.250 252 V C 2.066 178.171 176.094 0.017 0.000 1.058 252 V CA 1.867 64.159 62.300 -0.012 0.000 1.064 252 V CB -0.816 30.968 31.823 -0.065 0.000 0.675 252 V HN 0.041 nan 8.190 nan 0.000 0.461 253 K N -1.351 119.069 120.400 0.033 0.000 2.057 253 K HA -0.220 4.082 4.320 -0.030 0.000 0.206 253 K C 1.851 178.477 176.600 0.044 0.000 1.050 253 K CA 1.918 58.221 56.287 0.027 0.000 0.935 253 K CB -0.342 32.178 32.500 0.033 0.000 0.715 253 K HN 0.700 nan 8.250 nan 0.000 0.439 254 W N 1.621 122.892 121.300 -0.048 0.000 2.358 254 W HA -0.214 4.428 4.660 -0.030 0.000 0.303 254 W C 2.108 178.599 176.519 -0.048 0.000 1.208 254 W CA 2.132 59.451 57.345 -0.043 0.000 1.274 254 W CB -0.292 29.144 29.460 -0.039 0.000 1.138 254 W HN 0.069 nan 8.180 nan 0.000 0.515 255 A N -0.340 122.502 122.820 0.037 0.000 1.908 255 A HA -0.254 4.048 4.320 -0.030 0.000 0.218 255 A C 1.996 179.418 177.584 -0.270 0.000 1.181 255 A CA 1.971 53.924 52.037 -0.140 0.000 0.627 255 A CB -1.539 17.488 19.000 0.045 0.000 0.818 255 A HN 0.423 nan 8.150 nan 0.000 0.445 256 C N -0.695 118.493 119.300 -0.187 0.000 2.413 256 C HA -0.100 4.342 4.460 -0.030 0.000 0.276 256 C C 2.725 177.556 174.990 -0.266 0.000 1.248 256 C CA 1.435 60.329 59.018 -0.206 0.000 1.742 256 C CB -0.977 26.684 27.740 -0.132 0.000 2.017 256 C HN 0.733 nan 8.230 nan 0.000 0.481 257 K N 0.873 121.088 120.400 -0.308 0.000 2.057 257 K HA -0.199 4.103 4.320 -0.030 0.000 0.206 257 K C 1.985 178.332 176.600 -0.422 0.000 1.050 257 K CA 1.801 57.892 56.287 -0.326 0.000 0.935 257 K CB -0.206 32.108 32.500 -0.310 0.000 0.715 257 K HN 0.382 nan 8.250 nan 0.000 0.439 258 E N 0.947 120.746 120.200 -0.667 0.000 2.110 258 E HA -0.118 4.214 4.350 -0.030 0.000 0.193 258 E C 1.680 178.051 176.600 -0.381 0.000 0.988 258 E CA 1.133 57.132 56.400 -0.668 0.000 0.804 258 E CB -0.088 28.940 29.700 -1.120 0.000 0.745 258 E HN 0.363 nan 8.360 nan 0.000 0.458 259 L N -0.961 120.061 121.223 -0.335 0.000 2.599 259 L HA 0.183 4.505 4.340 -0.030 0.000 0.230 259 L C 1.389 178.121 176.870 -0.230 0.000 1.141 259 L CA 0.421 55.111 54.840 -0.250 0.000 0.877 259 L CB -0.285 41.624 42.059 -0.250 0.000 1.009 259 L HN 0.450 nan 8.230 nan 0.000 0.447 260 G N 0.085 108.747 108.800 -0.230 0.000 2.143 260 G HA2 -0.302 3.640 3.960 -0.030 0.000 0.248 260 G HA3 -0.302 3.640 3.960 -0.030 0.000 0.248 260 G C 0.803 175.592 174.900 -0.186 0.000 0.991 260 G CA 0.404 45.393 45.100 -0.184 0.000 0.689 260 G HN 0.357 nan 8.290 nan 0.000 0.522 261 L N -0.564 120.520 121.223 -0.231 0.000 2.240 261 L HA 0.269 4.591 4.340 -0.030 0.000 0.211 261 L C 1.562 178.335 176.870 -0.162 0.000 1.106 261 L CA 1.339 56.033 54.840 -0.242 0.000 0.793 261 L CB -0.066 41.778 42.059 -0.358 0.000 0.927 261 L HN 0.506 nan 8.230 nan 0.000 0.446 262 V N -5.529 114.299 119.914 -0.145 0.000 3.040 262 V HA 0.694 4.796 4.120 -0.030 0.000 0.312 262 V C 0.686 176.724 176.094 -0.094 0.000 1.115 262 V CA -0.397 61.843 62.300 -0.100 0.000 0.998 262 V CB 1.544 33.318 31.823 -0.082 0.000 1.042 262 V HN -0.072 nan 8.190 nan 0.000 0.433 263 A N 2.025 124.806 122.820 -0.066 0.000 1.929 263 A HA 0.330 4.632 4.320 -0.030 0.000 0.216 263 A C 1.304 178.855 177.584 -0.054 0.000 1.176 263 A CA 1.739 53.742 52.037 -0.057 0.000 0.628 263 A CB -0.483 18.494 19.000 -0.038 0.000 0.816 263 A HN 1.803 nan 8.150 nan 0.000 0.444 264 T N -2.839 111.688 114.554 -0.045 0.000 2.883 264 T HA 0.448 4.780 4.350 -0.030 0.000 0.301 264 T C -0.824 173.862 174.700 -0.024 0.000 1.158 264 T CA 0.035 62.117 62.100 -0.030 0.000 1.007 264 T CB 1.856 70.718 68.868 -0.011 0.000 1.186 264 T HN 0.150 nan 8.240 nan 0.000 0.499 265 D N 0.405 120.806 120.400 0.001 0.000 2.358 265 D HA 0.153 4.775 4.640 -0.030 0.000 0.224 265 D C 0.315 176.640 176.300 0.041 0.000 1.123 265 D CA -0.273 53.745 54.000 0.030 0.000 0.833 265 D CB -0.526 40.332 40.800 0.097 0.000 0.946 265 D HN 0.533 nan 8.370 nan 0.000 0.505 266 T N 0.922 115.491 114.554 0.025 0.000 2.946 266 T HA 0.310 4.643 4.350 -0.030 0.000 0.311 266 T C 0.225 174.936 174.700 0.019 0.000 1.063 266 T CA 0.168 62.281 62.100 0.022 0.000 1.139 266 T CB 0.593 69.470 68.868 0.014 0.000 0.994 266 T HN 0.080 nan 8.240 nan 0.000 0.547 267 L N 2.037 123.271 121.223 0.019 0.000 2.303 267 L HA 0.587 4.909 4.340 -0.030 0.000 0.256 267 L C 0.252 177.129 176.870 0.012 0.000 1.034 267 L CA -1.105 53.743 54.840 0.014 0.000 0.832 267 L CB 1.605 43.674 42.059 0.016 0.000 1.403 267 L HN 0.404 nan 8.230 nan 0.000 0.419 268 R N 0.687 121.193 120.500 0.009 0.000 2.349 268 R HA 0.553 4.875 4.340 -0.030 0.000 0.299 268 R C -0.892 175.412 176.300 0.007 0.000 1.027 268 R CA -0.778 55.327 56.100 0.008 0.000 0.958 268 R CB 0.844 31.149 30.300 0.008 0.000 1.047 268 R HN 0.436 nan 8.270 nan 0.000 0.468 269 L N 4.788 126.015 121.223 0.006 0.000 2.543 269 L HA -0.003 4.319 4.340 -0.030 0.000 0.285 269 L C -0.932 175.940 176.870 0.002 0.000 1.236 269 L CA -0.729 54.114 54.840 0.004 0.000 0.871 269 L CB 0.381 42.442 42.059 0.004 0.000 1.121 269 L HN 0.515 nan 8.230 nan 0.000 0.501 270 P HA 0.052 nan 4.420 nan 0.000 0.257 270 P C -0.057 177.247 177.300 0.006 0.000 1.281 270 P CA 0.096 63.198 63.100 0.004 0.000 0.826 270 P CB 0.394 32.096 31.700 0.003 0.000 1.237 271 M N 1.111 120.715 119.600 0.007 0.000 2.228 271 M HA 0.176 4.638 4.480 -0.030 0.000 0.351 271 M C 0.842 177.147 176.300 0.008 0.000 1.233 271 M CA 0.569 55.874 55.300 0.009 0.000 1.129 271 M CB 0.378 32.984 32.600 0.010 0.000 1.604 271 M HN -0.028 nan 8.290 nan 0.000 0.457 272 T N 1.041 115.599 114.554 0.007 0.000 2.930 272 T HA 0.763 5.095 4.350 -0.030 0.000 0.290 272 T C -2.707 171.995 174.700 0.005 0.000 1.052 272 T CA -2.015 60.088 62.100 0.005 0.000 1.017 272 T CB 1.381 70.249 68.868 0.000 0.000 1.137 272 T HN 0.300 nan 8.240 nan 0.000 0.511 273 P HA 0.217 nan 4.420 nan 0.000 0.269 273 P C 0.030 177.318 177.300 -0.020 0.000 1.215 273 P CA -0.585 62.520 63.100 0.009 0.000 0.780 273 P CB 0.302 32.009 31.700 0.013 0.000 0.898 274 I N 1.734 122.282 120.570 -0.036 0.000 2.752 274 I HA -0.003 4.149 4.170 -0.030 0.000 0.287 274 I C 0.846 176.879 176.117 -0.139 0.000 1.188 274 I CA 0.133 61.366 61.300 -0.112 0.000 1.427 274 I CB 0.558 38.432 38.000 -0.210 0.000 1.365 274 I HN 0.445 nan 8.210 nan 0.000 0.585 275 T N 2.322 116.796 114.554 -0.133 0.000 2.813 275 T HA 0.085 4.417 4.350 -0.030 0.000 0.297 275 T C 0.913 175.507 174.700 -0.178 0.000 1.036 275 T CA -0.535 61.493 62.100 -0.121 0.000 1.044 275 T CB 0.945 69.761 68.868 -0.086 0.000 0.993 275 T HN 0.611 nan 8.240 nan 0.000 0.535 276 D N 0.755 121.073 120.400 -0.137 0.000 2.116 276 D HA -0.141 4.481 4.640 -0.030 0.000 0.193 276 D C 2.244 178.446 176.300 -0.163 0.000 0.998 276 D CA 1.827 55.739 54.000 -0.146 0.000 0.836 276 D CB -0.711 40.037 40.800 -0.087 0.000 0.951 276 D HN 0.646 nan 8.370 nan 0.000 0.449 277 S N -0.202 115.424 115.700 -0.123 0.000 2.368 277 S HA -0.112 4.340 4.470 -0.030 0.000 0.225 277 S C 2.143 176.655 174.600 -0.148 0.000 1.030 277 S CA 1.864 59.998 58.200 -0.110 0.000 0.999 277 S CB -0.604 62.551 63.200 -0.074 0.000 0.844 277 S HN 0.321 nan 8.310 nan 0.000 0.459 278 G N 1.710 110.404 108.800 -0.177 0.000 2.446 278 G HA2 -0.220 3.722 3.960 -0.030 0.000 0.217 278 G HA3 -0.220 3.722 3.960 -0.030 0.000 0.217 278 G C 1.621 176.298 174.900 -0.373 0.000 1.168 278 G CA 0.704 45.672 45.100 -0.220 0.000 0.771 278 G HN 0.553 nan 8.290 nan 0.000 0.551 279 R N 0.144 120.301 120.500 -0.572 0.000 2.096 279 R HA -0.087 4.235 4.340 -0.030 0.000 0.240 279 R C 2.485 178.451 176.300 -0.557 0.000 1.139 279 R CA 1.427 56.920 56.100 -1.012 0.000 0.952 279 R CB -0.313 29.423 30.300 -0.940 0.000 0.854 279 R HN 0.276 nan 8.270 nan 0.000 0.436 280 E N 0.043 120.072 120.200 -0.285 0.000 2.110 280 E HA -0.107 4.225 4.350 -0.030 0.000 0.193 280 E C 2.059 178.610 176.600 -0.082 0.000 0.988 280 E CA 1.373 57.697 56.400 -0.126 0.000 0.804 280 E CB -0.388 29.262 29.700 -0.083 0.000 0.745 280 E HN 0.321 nan 8.360 nan 0.000 0.458 281 T N 1.228 115.720 114.554 -0.104 0.000 2.708 281 T HA -0.095 4.237 4.350 -0.030 0.000 0.266 281 T C 2.157 176.841 174.700 -0.027 0.000 1.037 281 T CA 1.470 63.536 62.100 -0.058 0.000 1.146 281 T CB -0.248 68.583 68.868 -0.062 0.000 0.865 281 T HN -0.016 nan 8.240 nan 0.000 0.435 282 V N 1.390 121.274 119.914 -0.050 0.000 2.427 282 V HA -0.115 3.987 4.120 -0.030 0.000 0.248 282 V C 2.564 178.766 176.094 0.179 0.000 1.051 282 V CA 1.581 63.921 62.300 0.066 0.000 1.048 282 V CB -0.662 31.233 31.823 0.119 0.000 0.666 282 V HN 0.346 nan 8.190 nan 0.000 0.456 283 R N 0.584 121.204 120.500 0.200 0.000 2.083 283 R HA -0.211 4.111 4.340 -0.030 0.000 0.237 283 R C 2.307 178.687 176.300 0.134 0.000 1.137 283 R CA 1.893 58.142 56.100 0.248 0.000 0.951 283 R CB -0.501 29.944 30.300 0.241 0.000 0.851 283 R HN 0.477 nan 8.270 nan 0.000 0.434 284 A N 0.510 123.380 122.820 0.084 0.000 1.933 284 A HA -0.105 4.197 4.320 -0.030 0.000 0.218 284 A C 2.341 179.978 177.584 0.088 0.000 1.175 284 A CA 1.712 53.793 52.037 0.073 0.000 0.628 284 A CB -0.744 18.283 19.000 0.045 0.000 0.814 284 A HN 0.568 nan 8.150 nan 0.000 0.444 285 A N -0.321 122.541 122.820 0.069 0.000 1.930 285 A HA 0.013 4.315 4.320 -0.030 0.000 0.217 285 A C 2.145 179.784 177.584 0.093 0.000 1.175 285 A CA 1.370 53.443 52.037 0.059 0.000 0.627 285 A CB -0.570 18.444 19.000 0.023 0.000 0.815 285 A HN 0.466 nan 8.150 nan 0.000 0.443 286 L N -0.497 120.782 121.223 0.094 0.000 2.042 286 L HA -0.212 4.111 4.340 -0.030 0.000 0.210 286 L C 2.815 179.728 176.870 0.072 0.000 1.076 286 L CA 1.871 56.758 54.840 0.077 0.000 0.749 286 L CB -0.533 41.571 42.059 0.074 0.000 0.893 286 L HN 0.409 nan 8.230 nan 0.000 0.432 287 K N -1.191 119.260 120.400 0.084 0.000 2.026 287 K HA -0.230 4.072 4.320 -0.030 0.000 0.208 287 K C 2.281 178.924 176.600 0.072 0.000 1.048 287 K CA 1.467 57.793 56.287 0.066 0.000 0.929 287 K CB -0.673 31.866 32.500 0.065 0.000 0.713 287 K HN 0.523 nan 8.250 nan 0.000 0.439 288 H N -0.299 118.778 119.070 0.012 0.000 2.387 288 H HA 0.014 4.552 4.556 -0.029 0.000 0.299 288 H C 1.775 177.102 175.328 -0.001 0.000 1.099 288 H CA 1.880 57.932 56.048 0.005 0.000 1.315 288 H CB -0.276 29.489 29.762 0.005 0.000 1.380 288 H HN 0.408 nan 8.280 nan 0.000 0.513 289 A N -0.187 122.719 122.820 0.142 0.000 2.235 289 A HA 0.174 4.476 4.320 -0.030 0.000 0.208 289 A C 1.871 179.464 177.584 0.016 0.000 1.172 289 A CA 1.081 53.163 52.037 0.074 0.000 0.786 289 A CB -0.601 18.437 19.000 0.064 0.000 0.804 289 A HN 0.656 nan 8.150 nan 0.000 0.479 290 G N -1.145 107.656 108.800 0.001 0.000 2.160 290 G HA2 -0.249 3.693 3.960 -0.030 0.000 0.251 290 G HA3 -0.249 3.693 3.960 -0.030 0.000 0.251 290 G C 0.534 175.433 174.900 -0.001 0.000 1.008 290 G CA 0.502 45.595 45.100 -0.012 0.000 0.724 290 G HN 0.529 nan 8.290 nan 0.000 0.514 291 L N -1.182 120.046 121.223 0.007 0.000 2.592 291 L HA 0.473 4.795 4.340 -0.030 0.000 0.227 291 L C 1.062 177.923 176.870 -0.015 0.000 1.127 291 L CA 0.544 55.383 54.840 -0.001 0.000 0.884 291 L CB -0.165 41.895 42.059 0.002 0.000 1.065 291 L HN 0.496 nan 8.230 nan 0.000 0.457 292 L N 0.000 121.219 121.223 -0.006 0.000 2.949 292 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 292 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 292 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502