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 1s5t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGVTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI KEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.788 176.300 -0.853 0.000 1.140 1 M CA 0.000 54.847 55.300 -0.755 0.000 0.988 1 M CB 0.000 32.395 32.600 -0.343 0.000 1.302 2 F N 0.854 120.765 119.950 -0.065 0.000 2.817 2 F HA 0.287 4.814 4.527 0.000 0.000 0.319 2 F C 0.759 176.524 175.800 -0.059 0.000 1.136 2 F CA -0.210 57.743 58.000 -0.078 0.000 1.177 2 F CB 0.679 39.613 39.000 -0.109 0.000 1.088 2 F HN 0.501 nan 8.300 nan 0.000 0.520 3 T N -2.812 111.777 114.554 0.058 0.000 2.883 3 T HA 0.845 5.195 4.350 0.000 0.000 0.284 3 T C 0.592 175.313 174.700 0.036 0.000 1.041 3 T CA -0.288 61.855 62.100 0.072 0.000 1.007 3 T CB 1.715 70.624 68.868 0.069 0.000 1.220 3 T HN 0.631 nan 8.240 nan 0.000 0.552 4 G N 0.727 109.560 108.800 0.055 0.000 2.553 4 G HA2 -0.113 3.847 3.960 0.000 0.000 0.242 4 G HA3 -0.113 3.847 3.960 0.000 0.000 0.242 4 G C 0.038 174.952 174.900 0.023 0.000 1.277 4 G CA -0.083 45.037 45.100 0.033 0.000 0.910 4 G HN 1.612 nan 8.290 nan 0.000 0.576 5 S N 0.013 115.720 115.700 0.011 0.000 2.416 5 S HA 0.619 5.089 4.470 0.000 0.000 0.287 5 S C 0.259 174.845 174.600 -0.023 0.000 1.139 5 S CA -0.532 57.672 58.200 0.007 0.000 1.058 5 S CB -0.392 62.822 63.200 0.022 0.000 0.967 5 S HN 0.637 nan 8.310 nan 0.000 0.495 6 I N 5.068 125.617 120.570 -0.035 0.000 2.378 6 I HA 0.365 4.535 4.170 0.000 0.000 0.291 6 I C -0.118 175.946 176.117 -0.088 0.000 0.992 6 I CA -0.888 60.370 61.300 -0.069 0.000 1.154 6 I CB 1.898 39.865 38.000 -0.055 0.000 1.315 6 I HN 0.315 nan 8.210 nan 0.000 0.448 7 V N 6.837 126.658 119.914 -0.155 0.000 2.461 7 V HA 0.497 4.617 4.120 0.000 0.000 0.275 7 V C 0.626 176.633 176.094 -0.145 0.000 1.047 7 V CA -0.350 61.847 62.300 -0.173 0.000 0.955 7 V CB 1.350 32.930 31.823 -0.404 0.000 0.988 7 V HN 0.839 nan 8.190 nan 0.000 0.471 8 A N 8.018 130.788 122.820 -0.085 0.000 2.805 8 A HA 0.379 4.699 4.320 0.000 0.000 0.301 8 A C 0.140 177.692 177.584 -0.053 0.000 1.557 8 A CA -0.147 51.846 52.037 -0.074 0.000 1.254 8 A CB -0.520 18.447 19.000 -0.055 0.000 1.114 8 A HN 0.916 nan 8.150 nan 0.000 0.553 9 I N 3.335 123.863 120.570 -0.070 0.000 2.634 9 I HA 0.164 4.334 4.170 0.000 0.000 0.284 9 I C 0.720 176.831 176.117 -0.010 0.000 1.124 9 I CA -0.283 60.998 61.300 -0.033 0.000 1.417 9 I CB 1.207 39.180 38.000 -0.044 0.000 1.396 9 I HN 0.559 nan 8.210 nan 0.000 0.571 10 V N 3.646 123.568 119.914 0.014 0.000 2.963 10 V HA 0.151 4.271 4.120 0.000 0.000 0.306 10 V C 0.271 176.368 176.094 0.005 0.000 1.077 10 V CA -0.294 62.008 62.300 0.005 0.000 1.124 10 V CB 0.719 32.545 31.823 0.005 0.000 0.987 10 V HN 0.770 nan 8.190 nan 0.000 0.487 11 T N 6.304 120.858 114.554 -0.001 0.000 3.005 11 T HA 0.377 4.727 4.350 0.000 0.000 0.323 11 T C -2.392 172.311 174.700 0.005 0.000 1.131 11 T CA -0.696 61.406 62.100 0.004 0.000 0.977 11 T CB 0.500 69.368 68.868 0.000 0.000 1.055 11 T HN 0.797 nan 8.240 nan 0.000 0.562 12 P HA 0.310 nan 4.420 nan 0.000 0.271 12 P C -0.633 176.669 177.300 0.003 0.000 1.216 12 P CA -0.307 62.792 63.100 -0.000 0.000 0.776 12 P CB 0.694 32.391 31.700 -0.005 0.000 0.881 13 M N 1.593 121.194 119.600 0.001 0.000 2.591 13 M HA 0.284 4.764 4.480 0.000 0.000 0.306 13 M C 0.280 176.581 176.300 0.002 0.000 1.190 13 M CA -0.782 54.521 55.300 0.004 0.000 0.889 13 M CB 1.910 34.514 32.600 0.007 0.000 1.728 13 M HN 0.314 nan 8.290 nan 0.000 0.458 14 D N -0.074 120.329 120.400 0.004 0.000 2.414 14 D HA 0.080 4.720 4.640 0.000 0.000 0.259 14 D C 0.656 176.959 176.300 0.004 0.000 1.269 14 D CA -0.312 53.689 54.000 0.002 0.000 1.028 14 D CB 0.316 41.118 40.800 0.003 0.000 1.093 14 D HN 0.416 nan 8.370 nan 0.000 0.545 15 E N -1.427 118.775 120.200 0.004 0.000 2.268 15 E HA -0.108 4.242 4.350 0.000 0.000 0.195 15 E C 1.456 178.060 176.600 0.007 0.000 0.995 15 E CA 1.041 57.445 56.400 0.006 0.000 0.836 15 E CB -0.403 29.301 29.700 0.006 0.000 0.763 15 E HN 0.450 nan 8.360 nan 0.000 0.491 16 K N -1.163 119.241 120.400 0.006 0.000 2.426 16 K HA 0.175 4.495 4.320 0.000 0.000 0.193 16 K C 1.376 177.981 176.600 0.008 0.000 1.028 16 K CA 0.543 56.834 56.287 0.007 0.000 1.047 16 K CB 0.729 33.233 32.500 0.007 0.000 0.821 16 K HN 0.337 nan 8.250 nan 0.000 0.513 17 G N 1.835 110.640 108.800 0.008 0.000 2.141 17 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 17 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 17 G C -0.512 174.395 174.900 0.012 0.000 0.984 17 G CA -0.254 44.852 45.100 0.009 0.000 0.660 17 G HN 0.378 nan 8.290 nan 0.000 0.525 18 N N -0.629 118.079 118.700 0.013 0.000 2.509 18 N HA 0.491 5.231 4.740 0.000 0.000 0.287 18 N C 0.347 175.868 175.510 0.017 0.000 1.121 18 N CA -0.304 52.756 53.050 0.017 0.000 0.977 18 N CB 2.464 40.961 38.487 0.016 0.000 1.167 18 N HN 0.234 nan 8.380 nan 0.000 0.476 19 V N 1.823 121.750 119.914 0.022 0.000 2.644 19 V HA -0.103 4.018 4.120 0.000 0.000 0.305 19 V C -0.156 175.948 176.094 0.017 0.000 1.053 19 V CA 0.022 62.335 62.300 0.022 0.000 1.186 19 V CB -0.069 31.773 31.823 0.032 0.000 0.895 19 V HN 0.841 nan 8.190 nan 0.000 0.490 20 C N 8.081 127.389 119.300 0.012 0.000 2.203 20 C HA 0.419 4.879 4.460 0.000 0.000 0.325 20 C C 1.666 176.662 174.990 0.009 0.000 1.156 20 C CA -0.534 58.489 59.018 0.007 0.000 1.597 20 C CB -0.537 27.203 27.740 0.000 0.000 2.148 20 C HN 1.131 nan 8.230 nan 0.000 0.472 21 R N 3.627 124.134 120.500 0.012 0.000 2.091 21 R HA -0.138 4.202 4.340 0.000 0.000 0.238 21 R C 2.058 178.364 176.300 0.010 0.000 1.136 21 R CA 2.126 58.234 56.100 0.014 0.000 0.959 21 R CB -0.078 30.231 30.300 0.014 0.000 0.856 21 R HN 0.858 nan 8.270 nan 0.000 0.437 22 A N -0.295 122.527 122.820 0.004 0.000 1.930 22 A HA -0.087 4.233 4.320 0.000 0.000 0.217 22 A C 2.150 179.731 177.584 -0.005 0.000 1.175 22 A CA 1.708 53.744 52.037 -0.001 0.000 0.627 22 A CB -0.320 18.677 19.000 -0.005 0.000 0.815 22 A HN 0.395 nan 8.150 nan 0.000 0.443 23 S N -0.574 115.121 115.700 -0.008 0.000 2.387 23 S HA -0.081 4.389 4.470 0.000 0.000 0.226 23 S C 1.807 176.405 174.600 -0.003 0.000 1.026 23 S CA 1.229 59.419 58.200 -0.016 0.000 0.972 23 S CB -0.304 62.883 63.200 -0.022 0.000 0.814 23 S HN 0.467 nan 8.310 nan 0.000 0.477 24 L N 2.326 123.555 121.223 0.010 0.000 2.056 24 L HA 0.053 4.393 4.340 0.000 0.000 0.207 24 L C 2.136 179.028 176.870 0.036 0.000 1.078 24 L CA 1.787 56.642 54.840 0.027 0.000 0.749 24 L CB -0.602 41.473 42.059 0.026 0.000 0.901 24 L HN 0.144 nan 8.230 nan 0.000 0.433 25 K N -0.268 120.148 120.400 0.025 0.000 2.032 25 K HA -0.285 4.035 4.320 0.000 0.000 0.209 25 K C 2.331 178.950 176.600 0.032 0.000 1.048 25 K CA 1.968 58.271 56.287 0.027 0.000 0.927 25 K CB -0.186 32.324 32.500 0.016 0.000 0.712 25 K HN 0.284 nan 8.250 nan 0.000 0.441 26 K N 0.667 121.077 120.400 0.017 0.000 2.063 26 K HA -0.123 4.197 4.320 0.000 0.000 0.208 26 K C 2.145 178.766 176.600 0.035 0.000 1.048 26 K CA 1.392 57.685 56.287 0.009 0.000 0.928 26 K CB -0.083 32.401 32.500 -0.027 0.000 0.713 26 K HN 0.169 nan 8.250 nan 0.000 0.442 27 L N 0.543 121.793 121.223 0.045 0.000 2.046 27 L HA -0.187 4.153 4.340 0.000 0.000 0.208 27 L C 2.358 179.359 176.870 0.218 0.000 1.077 27 L CA 1.164 56.073 54.840 0.115 0.000 0.747 27 L CB -0.347 41.793 42.059 0.135 0.000 0.896 27 L HN 0.242 nan 8.230 nan 0.000 0.432 28 I N -0.388 120.279 120.570 0.161 0.000 2.252 28 I HA -0.269 3.901 4.170 0.000 0.000 0.245 28 I C 2.108 178.294 176.117 0.115 0.000 1.102 28 I CA 1.076 62.469 61.300 0.156 0.000 1.385 28 I CB -0.374 37.678 38.000 0.087 0.000 1.064 28 I HN 0.232 nan 8.210 nan 0.000 0.414 29 D N 0.201 120.650 120.400 0.080 0.000 2.123 29 D HA -0.254 4.386 4.640 0.000 0.000 0.196 29 D C 1.906 178.240 176.300 0.056 0.000 0.992 29 D CA 1.410 55.443 54.000 0.054 0.000 0.833 29 D CB -0.389 40.437 40.800 0.042 0.000 0.954 29 D HN 0.388 nan 8.370 nan 0.000 0.455 30 Y N 1.289 121.539 120.300 -0.084 0.000 2.181 30 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 30 Y C 2.340 178.117 175.900 -0.206 0.000 1.146 30 Y CA 1.749 59.748 58.100 -0.169 0.000 1.164 30 Y CB -0.377 37.932 38.460 -0.252 0.000 0.982 30 Y HN 0.121 nan 8.280 nan 0.000 0.515 31 H N -1.052 117.942 119.070 -0.126 0.000 2.423 31 H HA -0.088 4.468 4.556 0.000 0.000 0.297 31 H C 2.508 177.741 175.328 -0.160 0.000 1.075 31 H CA 1.620 57.539 56.048 -0.215 0.000 1.342 31 H CB -0.444 29.272 29.762 -0.076 0.000 1.395 31 H HN 0.345 nan 8.280 nan 0.000 0.530 32 V N 1.104 121.021 119.914 0.005 0.000 2.295 32 V HA -0.224 3.896 4.120 0.000 0.000 0.246 32 V C 2.782 178.842 176.094 -0.056 0.000 1.049 32 V CA 1.655 63.944 62.300 -0.018 0.000 1.024 32 V CB -0.961 30.860 31.823 -0.004 0.000 0.648 32 V HN 0.445 nan 8.190 nan 0.000 0.447 33 A N -0.721 122.052 122.820 -0.078 0.000 2.015 33 A HA -0.123 4.197 4.320 0.000 0.000 0.219 33 A C 2.270 179.779 177.584 -0.124 0.000 1.163 33 A CA 1.856 53.843 52.037 -0.082 0.000 0.646 33 A CB -0.358 18.608 19.000 -0.057 0.000 0.806 33 A HN 0.514 nan 8.150 nan 0.000 0.448 34 S N -1.635 113.934 115.700 -0.218 0.000 2.575 34 S HA 0.377 4.847 4.470 0.000 0.000 0.215 34 S C 1.296 175.812 174.600 -0.139 0.000 0.966 34 S CA 0.615 58.668 58.200 -0.245 0.000 0.911 34 S CB 0.227 63.111 63.200 -0.527 0.000 0.780 34 S HN 1.561 nan 8.310 nan 0.000 0.514 35 G N 2.063 110.806 108.800 -0.095 0.000 2.136 35 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 35 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 35 G C 0.112 174.988 174.900 -0.041 0.000 0.989 35 G CA 0.185 45.252 45.100 -0.056 0.000 0.682 35 G HN 0.445 nan 8.290 nan 0.000 0.522 36 T N 1.167 115.703 114.554 -0.029 0.000 2.902 36 T HA 0.362 4.712 4.350 0.000 0.000 0.301 36 T C 1.743 176.416 174.700 -0.045 0.000 1.012 36 T CA 0.641 62.733 62.100 -0.013 0.000 1.151 36 T CB 1.298 70.192 68.868 0.043 0.000 0.946 36 T HN 0.265 nan 8.240 nan 0.000 0.542 37 S N 1.863 117.530 115.700 -0.055 0.000 2.368 37 S HA 0.258 4.728 4.470 0.000 0.000 0.224 37 S C 0.946 175.482 174.600 -0.106 0.000 1.029 37 S CA 0.684 58.838 58.200 -0.075 0.000 0.988 37 S CB 0.024 63.183 63.200 -0.068 0.000 0.838 37 S HN 0.966 nan 8.310 nan 0.000 0.462 38 A N -0.155 122.598 122.820 -0.112 0.000 2.586 38 A HA 0.727 5.047 4.320 0.000 0.000 0.290 38 A C -1.788 175.711 177.584 -0.142 0.000 1.086 38 A CA -0.737 51.223 52.037 -0.128 0.000 0.665 38 A CB 0.732 19.644 19.000 -0.146 0.000 1.279 38 A HN 0.181 nan 8.150 nan 0.000 0.423 39 I N 1.072 121.563 120.570 -0.133 0.000 2.389 39 I HA 0.360 4.530 4.170 0.000 0.000 0.288 39 I C -0.714 175.338 176.117 -0.109 0.000 0.999 39 I CA -0.910 60.300 61.300 -0.149 0.000 1.129 39 I CB 1.919 39.841 38.000 -0.131 0.000 1.288 39 I HN 0.325 nan 8.210 nan 0.000 0.444 40 V N 5.449 125.297 119.914 -0.109 0.000 2.389 40 V HA 0.100 4.220 4.120 0.000 0.000 0.264 40 V C 0.539 176.582 176.094 -0.085 0.000 1.049 40 V CA 0.030 62.275 62.300 -0.091 0.000 0.932 40 V CB 1.108 32.870 31.823 -0.101 0.000 1.011 40 V HN 0.757 nan 8.190 nan 0.000 0.475 41 S N 4.227 119.880 115.700 -0.078 0.000 2.475 41 S HA 0.412 4.882 4.470 0.000 0.000 0.281 41 S C 0.285 174.847 174.600 -0.063 0.000 1.198 41 S CA -0.391 57.770 58.200 -0.064 0.000 1.063 41 S CB 0.621 63.782 63.200 -0.065 0.000 0.972 41 S HN 1.069 nan 8.310 nan 0.000 0.486 42 V N 3.730 123.599 119.914 -0.075 0.000 5.767 42 V HA -0.195 3.925 4.120 0.000 0.000 0.311 42 V C 1.039 177.045 176.094 -0.147 0.000 0.532 42 V CA 0.947 63.154 62.300 -0.155 0.000 0.659 42 V CB -2.668 28.968 31.823 -0.312 0.000 0.353 42 V HN 0.954 nan 8.190 nan 0.000 1.082 43 G N -0.616 108.139 108.800 -0.075 0.000 2.509 43 G HA2 0.423 4.383 3.960 0.000 0.000 0.269 43 G HA3 0.423 4.383 3.960 0.000 0.000 0.269 43 G C 0.939 175.833 174.900 -0.009 0.000 1.416 43 G CA 0.167 45.250 45.100 -0.029 0.000 1.052 43 G HN 0.637 nan 8.290 nan 0.000 0.542 44 V N -0.273 119.671 119.914 0.050 0.000 2.427 44 V HA -0.117 4.003 4.120 0.000 0.000 0.248 44 V C 2.952 179.058 176.094 0.020 0.000 1.051 44 V CA 2.867 65.199 62.300 0.053 0.000 1.048 44 V CB -0.713 31.181 31.823 0.119 0.000 0.666 44 V HN 0.738 nan 8.190 nan 0.000 0.456 45 T N 0.093 114.655 114.554 0.014 0.000 2.915 45 T HA -0.049 4.301 4.350 0.000 0.000 0.269 45 T C 1.472 176.161 174.700 -0.019 0.000 1.071 45 T CA 1.219 63.315 62.100 -0.007 0.000 1.132 45 T CB -0.433 68.431 68.868 -0.008 0.000 0.878 45 T HN 0.630 nan 8.240 nan 0.000 0.479 46 G N 0.504 109.287 108.800 -0.028 0.000 3.233 46 G HA2 0.216 4.176 3.960 0.000 0.000 0.227 46 G HA3 0.216 4.176 3.960 0.000 0.000 0.227 46 G C 0.050 174.925 174.900 -0.042 0.000 1.175 46 G CA -0.345 44.733 45.100 -0.036 0.000 0.781 46 G HN 0.539 nan 8.290 nan 0.000 0.542 47 E N -0.078 120.101 120.200 -0.034 0.000 2.389 47 E HA -0.271 4.079 4.350 0.000 0.000 0.243 47 E C 1.842 178.411 176.600 -0.051 0.000 1.154 47 E CA 0.232 56.612 56.400 -0.033 0.000 0.723 47 E CB -1.465 28.223 29.700 -0.020 0.000 1.261 47 E HN 0.627 nan 8.360 nan 0.000 0.390 48 S N -0.847 114.806 115.700 -0.077 0.000 2.387 48 S HA -0.246 4.225 4.470 0.000 0.000 0.230 48 S C 2.136 176.715 174.600 -0.036 0.000 1.035 48 S CA 1.037 59.169 58.200 -0.112 0.000 1.014 48 S CB -0.113 63.026 63.200 -0.102 0.000 0.836 48 S HN 0.544 nan 8.310 nan 0.000 0.466 49 A N 1.815 124.607 122.820 -0.045 0.000 1.972 49 A HA -0.018 4.302 4.320 0.000 0.000 0.219 49 A C 2.392 179.954 177.584 -0.036 0.000 1.169 49 A CA 1.949 53.949 52.037 -0.062 0.000 0.635 49 A CB -1.119 17.824 19.000 -0.096 0.000 0.810 49 A HN 0.839 nan 8.150 nan 0.000 0.446 50 T N -4.030 110.510 114.554 -0.023 0.000 3.044 50 T HA 0.494 4.844 4.350 0.000 0.000 0.260 50 T C -0.016 174.689 174.700 0.007 0.000 1.019 50 T CA -0.411 61.681 62.100 -0.012 0.000 0.921 50 T CB -0.039 68.820 68.868 -0.015 0.000 1.053 50 T HN -0.027 nan 8.240 nan 0.000 0.533 51 L N 4.362 125.599 121.223 0.023 0.000 2.307 51 L HA 0.451 4.791 4.340 0.000 0.000 0.282 51 L C 0.584 177.509 176.870 0.092 0.000 1.051 51 L CA -1.234 53.643 54.840 0.061 0.000 0.804 51 L CB 1.045 43.151 42.059 0.078 0.000 1.197 51 L HN 0.460 nan 8.230 nan 0.000 0.431 52 N N 1.972 120.721 118.700 0.082 0.000 2.381 52 N HA 0.022 4.762 4.740 0.000 0.000 0.254 52 N C 0.647 176.276 175.510 0.198 0.000 1.264 52 N CA -0.460 52.630 53.050 0.067 0.000 0.942 52 N CB 0.685 39.188 38.487 0.027 0.000 1.190 52 N HN 0.607 nan 8.380 nan 0.000 0.495 53 H N -0.898 118.237 119.070 0.108 0.000 2.421 53 H HA -0.116 4.440 4.556 0.000 0.000 0.298 53 H C 0.755 176.116 175.328 0.054 0.000 1.087 53 H CA 0.940 57.044 56.048 0.093 0.000 1.330 53 H CB 0.208 29.982 29.762 0.020 0.000 1.388 53 H HN 0.640 nan 8.280 nan 0.000 0.526 54 D N 0.556 121.056 120.400 0.167 0.000 2.097 54 D HA -0.133 4.507 4.640 0.000 0.000 0.195 54 D C 1.909 178.281 176.300 0.120 0.000 0.989 54 D CA 1.248 55.307 54.000 0.099 0.000 0.827 54 D CB 0.044 40.884 40.800 0.066 0.000 0.966 54 D HN 0.480 nan 8.370 nan 0.000 0.456 55 E N -1.150 119.135 120.200 0.142 0.000 2.107 55 E HA -0.146 4.204 4.350 0.000 0.000 0.191 55 E C 1.976 178.704 176.600 0.214 0.000 0.982 55 E CA 0.556 57.040 56.400 0.141 0.000 0.809 55 E CB -0.173 29.593 29.700 0.109 0.000 0.756 55 E HN 0.545 nan 8.360 nan 0.000 0.459 56 H N 0.532 119.689 119.070 0.144 0.000 2.290 56 H HA -0.153 4.403 4.556 0.000 0.000 0.298 56 H C 2.109 177.573 175.328 0.226 0.000 1.087 56 H CA 1.316 57.473 56.048 0.181 0.000 1.291 56 H CB 0.068 29.974 29.762 0.241 0.000 1.369 56 H HN 0.190 nan 8.280 nan 0.000 0.492 57 A N 0.825 123.822 122.820 0.295 0.000 1.902 57 A HA -0.199 4.121 4.320 0.000 0.000 0.217 57 A C 2.062 179.792 177.584 0.243 0.000 1.181 57 A CA 1.830 54.038 52.037 0.285 0.000 0.623 57 A CB -0.454 18.553 19.000 0.013 0.000 0.818 57 A HN 0.558 nan 8.150 nan 0.000 0.443 58 D N -0.281 120.219 120.400 0.167 0.000 2.123 58 D HA -0.115 4.525 4.640 0.000 0.000 0.196 58 D C 2.060 178.433 176.300 0.121 0.000 0.992 58 D CA 1.481 55.554 54.000 0.122 0.000 0.833 58 D CB -0.423 40.432 40.800 0.092 0.000 0.954 58 D HN 0.215 nan 8.370 nan 0.000 0.455 59 V N 0.534 120.531 119.914 0.139 0.000 2.358 59 V HA -0.194 3.926 4.120 0.000 0.000 0.246 59 V C 2.634 178.784 176.094 0.093 0.000 1.047 59 V CA 0.948 63.310 62.300 0.104 0.000 1.035 59 V CB -0.349 31.533 31.823 0.098 0.000 0.658 59 V HN 0.053 nan 8.190 nan 0.000 0.452 60 V N -0.568 119.424 119.914 0.130 0.000 2.261 60 V HA -0.297 3.823 4.120 0.000 0.000 0.246 60 V C 2.530 178.659 176.094 0.059 0.000 1.047 60 V CA 1.973 64.304 62.300 0.052 0.000 1.015 60 V CB -0.635 31.159 31.823 -0.048 0.000 0.642 60 V HN 0.404 nan 8.190 nan 0.000 0.446 61 M N -1.139 118.530 119.600 0.115 0.000 2.149 61 M HA -0.182 4.298 4.480 0.000 0.000 0.261 61 M C 2.111 178.447 176.300 0.059 0.000 1.064 61 M CA 1.738 57.093 55.300 0.092 0.000 1.102 61 M CB -1.240 31.421 32.600 0.102 0.000 1.369 61 M HN 0.363 nan 8.290 nan 0.000 0.408 62 M N -0.602 119.033 119.600 0.058 0.000 2.175 62 M HA -0.167 4.313 4.480 0.000 0.000 0.264 62 M C 1.770 178.090 176.300 0.032 0.000 1.063 62 M CA 1.469 56.794 55.300 0.042 0.000 1.119 62 M CB -0.137 32.490 32.600 0.044 0.000 1.377 62 M HN 0.220 nan 8.290 nan 0.000 0.415 63 T N 1.277 115.849 114.554 0.029 0.000 2.777 63 T HA -0.122 4.228 4.350 0.000 0.000 0.266 63 T C 1.643 176.348 174.700 0.009 0.000 1.040 63 T CA 1.024 63.134 62.100 0.016 0.000 1.141 63 T CB -0.223 68.646 68.868 0.003 0.000 0.868 63 T HN 0.208 nan 8.240 nan 0.000 0.444 64 L N 1.612 122.840 121.223 0.008 0.000 2.042 64 L HA -0.071 4.269 4.340 0.000 0.000 0.210 64 L C 2.249 179.126 176.870 0.011 0.000 1.076 64 L CA 1.732 56.576 54.840 0.006 0.000 0.749 64 L CB -1.092 40.976 42.059 0.015 0.000 0.893 64 L HN 0.245 nan 8.230 nan 0.000 0.432 65 D N -1.017 119.394 120.400 0.019 0.000 2.084 65 D HA -0.176 4.464 4.640 0.000 0.000 0.196 65 D C 2.315 178.624 176.300 0.015 0.000 0.985 65 D CA 1.228 55.239 54.000 0.018 0.000 0.826 65 D CB -0.048 40.766 40.800 0.023 0.000 0.978 65 D HN 0.288 nan 8.370 nan 0.000 0.456 66 L N 0.039 121.272 121.223 0.017 0.000 2.131 66 L HA -0.061 4.279 4.340 0.000 0.000 0.210 66 L C 2.561 179.441 176.870 0.016 0.000 1.092 66 L CA 1.051 55.902 54.840 0.018 0.000 0.759 66 L CB -0.450 41.623 42.059 0.023 0.000 0.903 66 L HN 0.082 nan 8.230 nan 0.000 0.435 67 A N -0.922 121.905 122.820 0.012 0.000 1.930 67 A HA -0.239 4.081 4.320 0.000 0.000 0.217 67 A C 1.154 178.738 177.584 0.001 0.000 1.175 67 A CA 1.252 53.293 52.037 0.006 0.000 0.627 67 A CB -0.344 18.654 19.000 -0.004 0.000 0.815 67 A HN 0.517 nan 8.150 nan 0.000 0.443 68 D N -2.932 117.469 120.400 0.002 0.000 2.708 68 D HA -0.132 4.508 4.640 0.000 0.000 0.236 68 D C 0.958 177.255 176.300 -0.005 0.000 1.146 68 D CA 1.872 55.873 54.000 0.001 0.000 0.662 68 D CB -1.570 39.232 40.800 0.003 0.000 1.059 68 D HN 1.423 nan 8.370 nan 0.000 0.428 69 G N -0.402 108.392 108.800 -0.010 0.000 2.184 69 G HA2 -0.446 3.514 3.960 0.000 0.000 0.264 69 G HA3 -0.446 3.514 3.960 0.000 0.000 0.264 69 G C 1.214 176.100 174.900 -0.022 0.000 0.975 69 G CA 0.738 45.828 45.100 -0.016 0.000 0.642 69 G HN 0.573 nan 8.290 nan 0.000 0.536 70 R N -0.578 119.911 120.500 -0.018 0.000 2.240 70 R HA 0.503 4.843 4.340 0.000 0.000 0.203 70 R C 0.982 177.265 176.300 -0.029 0.000 1.011 70 R CA 1.072 57.159 56.100 -0.021 0.000 1.007 70 R CB 0.521 30.814 30.300 -0.012 0.000 0.911 70 R HN 0.554 nan 8.270 nan 0.000 0.468 71 I N 0.905 121.454 120.570 -0.034 0.000 2.680 71 I HA 0.310 4.480 4.170 0.000 0.000 0.291 71 I C -2.751 173.327 176.117 -0.065 0.000 1.244 71 I CA -2.813 58.457 61.300 -0.049 0.000 1.042 71 I CB 2.387 40.367 38.000 -0.033 0.000 1.277 71 I HN -0.177 nan 8.210 nan 0.000 0.423 72 P HA 0.229 nan 4.420 nan 0.000 0.269 72 P C -1.327 175.913 177.300 -0.100 0.000 1.215 72 P CA -0.215 62.817 63.100 -0.114 0.000 0.780 72 P CB 0.820 32.406 31.700 -0.190 0.000 0.898 73 V N 3.899 123.764 119.914 -0.082 0.000 2.531 73 V HA 0.399 4.519 4.120 0.000 0.000 0.301 73 V C 0.064 176.121 176.094 -0.061 0.000 1.034 73 V CA -0.447 61.810 62.300 -0.073 0.000 0.865 73 V CB 1.639 33.424 31.823 -0.064 0.000 0.995 73 V HN 0.380 nan 8.190 nan 0.000 0.424 74 I N 3.861 124.398 120.570 -0.055 0.000 2.378 74 I HA 0.690 4.860 4.170 0.000 0.000 0.291 74 I C 0.464 176.528 176.117 -0.088 0.000 0.992 74 I CA -0.448 60.836 61.300 -0.027 0.000 1.154 74 I CB 1.854 39.874 38.000 0.032 0.000 1.315 74 I HN 0.691 nan 8.210 nan 0.000 0.448 75 A N 4.717 127.447 122.820 -0.151 0.000 2.309 75 A HA 0.670 4.990 4.320 0.000 0.000 0.298 75 A C 0.458 178.000 177.584 -0.071 0.000 1.165 75 A CA -0.433 51.463 52.037 -0.234 0.000 0.821 75 A CB 0.525 19.105 19.000 -0.701 0.000 1.102 75 A HN 0.836 nan 8.150 nan 0.000 0.500 76 G N 0.866 109.679 108.800 0.021 0.000 2.361 76 G HA2 0.416 4.376 3.960 0.000 0.000 0.260 76 G HA3 0.416 4.376 3.960 0.000 0.000 0.260 76 G C 0.608 175.687 174.900 0.297 0.000 1.261 76 G CA 0.574 45.748 45.100 0.123 0.000 0.897 76 G HN 1.282 nan 8.290 nan 0.000 0.499 77 T N -0.311 114.414 114.554 0.284 0.000 3.275 77 T HA 0.374 4.724 4.350 0.000 0.000 0.298 77 T C 0.929 175.815 174.700 0.309 0.000 0.988 77 T CA 0.189 62.478 62.100 0.315 0.000 0.936 77 T CB 0.380 69.394 68.868 0.244 0.000 1.159 77 T HN 0.731 nan 8.240 nan 0.000 0.519 78 G N 0.799 109.812 108.800 0.355 0.000 2.483 78 G HA2 0.604 4.564 3.960 0.000 0.000 0.248 78 G HA3 0.604 4.564 3.960 0.000 0.000 0.248 78 G C -0.306 174.830 174.900 0.393 0.000 1.248 78 G CA -0.074 45.256 45.100 0.384 0.000 0.838 78 G HN 0.923 nan 8.290 nan 0.000 0.566 79 A N 0.951 123.966 122.820 0.326 0.000 2.604 79 A HA 0.535 4.855 4.320 0.000 0.000 0.295 79 A C 0.474 177.997 177.584 -0.103 0.000 1.067 79 A CA -0.326 51.851 52.037 0.233 0.000 0.683 79 A CB 0.826 19.977 19.000 0.251 0.000 1.281 79 A HN 0.894 nan 8.150 nan 0.000 0.407 80 N N 0.452 118.881 118.700 -0.451 0.000 2.398 80 N HA 0.324 5.064 4.740 0.000 0.000 0.188 80 N C 0.410 175.733 175.510 -0.311 0.000 1.122 80 N CA 0.567 53.228 53.050 -0.649 0.000 0.866 80 N CB 0.458 38.298 38.487 -1.077 0.000 0.970 80 N HN 0.763 nan 8.380 nan 0.000 0.462 81 A N 0.080 122.831 122.820 -0.115 0.000 2.318 81 A HA 0.404 4.724 4.320 0.000 0.000 0.317 81 A C 0.874 178.504 177.584 0.078 0.000 1.159 81 A CA -0.688 51.333 52.037 -0.027 0.000 0.799 81 A CB 1.326 20.328 19.000 0.004 0.000 1.194 81 A HN 0.141 nan 8.150 nan 0.000 0.479 82 T N 1.999 116.621 114.554 0.113 0.000 2.746 82 T HA -0.128 4.222 4.350 0.000 0.000 0.267 82 T C 2.173 176.895 174.700 0.036 0.000 1.039 82 T CA 2.158 64.349 62.100 0.152 0.000 1.142 82 T CB -0.148 68.796 68.868 0.128 0.000 0.866 82 T HN 0.891 nan 8.240 nan 0.000 0.444 83 A N 1.126 123.959 122.820 0.021 0.000 1.969 83 A HA -0.066 4.254 4.320 0.000 0.000 0.218 83 A C 2.320 179.910 177.584 0.010 0.000 1.169 83 A CA 1.716 53.748 52.037 -0.008 0.000 0.635 83 A CB -0.618 18.375 19.000 -0.012 0.000 0.810 83 A HN 0.417 nan 8.150 nan 0.000 0.445 84 E N -0.444 119.786 120.200 0.051 0.000 2.107 84 E HA -0.008 4.342 4.350 0.000 0.000 0.191 84 E C 2.337 178.992 176.600 0.091 0.000 0.982 84 E CA 1.247 57.707 56.400 0.098 0.000 0.809 84 E CB -0.484 29.304 29.700 0.147 0.000 0.756 84 E HN 0.771 nan 8.360 nan 0.000 0.459 85 A N 0.320 123.196 122.820 0.093 0.000 1.898 85 A HA -0.026 4.294 4.320 0.000 0.000 0.216 85 A C 2.299 179.892 177.584 0.015 0.000 1.181 85 A CA 1.554 53.638 52.037 0.079 0.000 0.620 85 A CB -0.602 18.452 19.000 0.090 0.000 0.819 85 A HN 0.513 nan 8.150 nan 0.000 0.442 86 I N -0.172 120.389 120.570 -0.015 0.000 2.179 86 I HA -0.247 3.923 4.170 0.000 0.000 0.242 86 I C 2.718 178.805 176.117 -0.051 0.000 1.088 86 I CA 1.560 62.841 61.300 -0.033 0.000 1.357 86 I CB -0.250 37.707 38.000 -0.071 0.000 1.051 86 I HN 0.234 nan 8.210 nan 0.000 0.409 87 S N 0.662 116.327 115.700 -0.057 0.000 2.368 87 S HA -0.179 4.291 4.470 0.000 0.000 0.225 87 S C 1.894 176.402 174.600 -0.153 0.000 1.030 87 S CA 1.248 59.398 58.200 -0.084 0.000 0.999 87 S CB -0.430 62.744 63.200 -0.044 0.000 0.844 87 S HN 0.293 nan 8.310 nan 0.000 0.459 88 L N 1.936 123.051 121.223 -0.179 0.000 2.046 88 L HA -0.065 4.275 4.340 0.000 0.000 0.208 88 L C 2.225 178.948 176.870 -0.244 0.000 1.077 88 L CA 1.869 56.509 54.840 -0.333 0.000 0.747 88 L CB -1.514 40.335 42.059 -0.351 0.000 0.896 88 L HN 0.215 nan 8.230 nan 0.000 0.432 89 T N -0.688 113.834 114.554 -0.054 0.000 2.720 89 T HA -0.184 4.167 4.350 0.000 0.000 0.268 89 T C 1.795 176.484 174.700 -0.019 0.000 1.037 89 T CA 1.374 63.510 62.100 0.060 0.000 1.144 89 T CB -0.179 68.730 68.868 0.069 0.000 0.864 89 T HN 0.352 nan 8.240 nan 0.000 0.444 90 Q N 1.068 120.813 119.800 -0.092 0.000 2.170 90 Q HA 0.022 4.362 4.340 0.000 0.000 0.203 90 Q C 2.319 178.212 176.000 -0.177 0.000 0.976 90 Q CA 1.131 56.877 55.803 -0.095 0.000 0.858 90 Q CB -0.395 28.290 28.738 -0.089 0.000 0.907 90 Q HN 0.536 nan 8.270 nan 0.000 0.433 91 R N -0.653 119.622 120.500 -0.375 0.000 2.241 91 R HA -0.069 4.271 4.340 0.000 0.000 0.224 91 R C 0.859 176.840 176.300 -0.532 0.000 1.101 91 R CA 0.775 56.545 56.100 -0.549 0.000 0.995 91 R CB -0.039 29.729 30.300 -0.887 0.000 0.870 91 R HN 0.176 nan 8.270 nan 0.000 0.463 92 F N -0.333 119.587 119.950 -0.049 0.000 2.661 92 F HA 0.219 4.746 4.527 0.000 0.000 0.306 92 F C 1.386 177.180 175.800 -0.011 0.000 1.094 92 F CA -0.789 57.193 58.000 -0.029 0.000 1.254 92 F CB -0.144 38.838 39.000 -0.029 0.000 1.040 92 F HN -0.149 nan 8.300 nan 0.000 0.562 93 N N 1.251 120.013 118.700 0.104 0.000 2.021 93 N HA -0.207 4.533 4.740 0.000 0.000 0.198 93 N C 1.118 176.671 175.510 0.072 0.000 1.041 93 N CA 2.025 55.121 53.050 0.077 0.000 0.862 93 N CB -0.624 37.884 38.487 0.035 0.000 1.048 93 N HN 0.463 nan 8.380 nan 0.000 0.427 94 D N -0.561 119.873 120.400 0.057 0.000 2.894 94 D HA 0.322 4.962 4.640 0.000 0.000 0.273 94 D C 1.144 177.478 176.300 0.057 0.000 1.328 94 D CA 0.313 54.342 54.000 0.048 0.000 0.845 94 D CB -0.461 40.357 40.800 0.031 0.000 1.072 94 D HN 0.311 nan 8.370 nan 0.000 0.484 95 S N -1.888 113.864 115.700 0.086 0.000 2.458 95 S HA 0.414 4.884 4.470 0.000 0.000 0.223 95 S C 2.149 176.788 174.600 0.064 0.000 1.019 95 S CA 1.185 59.444 58.200 0.098 0.000 0.937 95 S CB 0.415 63.727 63.200 0.187 0.000 0.788 95 S HN 1.561 nan 8.310 nan 0.000 0.511 96 G N 1.771 110.601 108.800 0.050 0.000 2.218 96 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 96 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 96 G C 0.164 175.072 174.900 0.014 0.000 0.994 96 G CA -0.234 44.882 45.100 0.027 0.000 0.637 96 G HN 1.006 nan 8.290 nan 0.000 0.505 97 I N 0.261 120.840 120.570 0.014 0.000 2.892 97 I HA 0.451 4.621 4.170 0.000 0.000 0.287 97 I C 1.836 177.966 176.117 0.022 0.000 1.205 97 I CA -0.099 61.195 61.300 -0.010 0.000 1.409 97 I CB 1.013 38.977 38.000 -0.061 0.000 1.367 97 I HN 0.349 nan 8.210 nan 0.000 0.597 98 V N 1.673 121.603 119.914 0.028 0.000 3.608 98 V HA 0.608 4.728 4.120 0.000 0.000 0.269 98 V C 0.820 177.046 176.094 0.221 0.000 1.245 98 V CA 0.727 63.078 62.300 0.084 0.000 1.138 98 V CB -1.131 30.680 31.823 -0.020 0.000 0.841 98 V HN 1.223 nan 8.190 nan 0.000 0.451 99 G N -1.822 107.074 108.800 0.159 0.000 2.349 99 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 99 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 99 G C -1.685 173.248 174.900 0.054 0.000 1.380 99 G CA 0.042 45.225 45.100 0.139 0.000 0.811 99 G HN 0.251 nan 8.290 nan 0.000 0.519 100 C N -0.556 118.754 119.300 0.017 0.000 2.563 100 C HA 0.788 5.248 4.460 0.000 0.000 0.314 100 C C -0.388 174.608 174.990 0.010 0.000 1.199 100 C CA -0.589 58.440 59.018 0.020 0.000 1.564 100 C CB 0.925 28.699 27.740 0.056 0.000 2.173 100 C HN 0.824 nan 8.230 nan 0.000 0.485 101 L N 2.658 123.902 121.223 0.035 0.000 2.298 101 L HA 0.669 5.009 4.340 0.000 0.000 0.284 101 L C -0.007 176.966 176.870 0.172 0.000 1.013 101 L CA 0.528 55.394 54.840 0.045 0.000 0.824 101 L CB 1.319 43.358 42.059 -0.034 0.000 1.221 101 L HN 0.789 nan 8.230 nan 0.000 0.418 102 T N 4.687 119.384 114.554 0.238 0.000 2.847 102 T HA 0.437 4.787 4.350 0.000 0.000 0.291 102 T C -0.849 174.165 174.700 0.524 0.000 0.998 102 T CA -0.369 61.961 62.100 0.383 0.000 0.967 102 T CB 0.948 70.042 68.868 0.378 0.000 0.954 102 T HN 0.460 nan 8.240 nan 0.000 0.441 103 V N 6.093 126.319 119.914 0.520 0.000 2.881 103 V HA 0.505 4.625 4.120 0.000 0.000 0.303 103 V C 0.940 177.280 176.094 0.410 0.000 1.070 103 V CA -0.116 62.377 62.300 0.322 0.000 1.074 103 V CB 1.275 33.152 31.823 0.091 0.000 1.012 103 V HN 1.127 nan 8.190 nan 0.000 0.482 104 T N 5.391 120.139 114.554 0.322 0.000 2.908 104 T HA 0.163 4.513 4.350 0.000 0.000 0.301 104 T C -2.516 172.159 174.700 -0.041 0.000 1.019 104 T CA -0.904 61.321 62.100 0.209 0.000 1.152 104 T CB 0.330 69.282 68.868 0.141 0.000 0.966 104 T HN 0.621 nan 8.240 nan 0.000 0.540 105 P HA 0.037 nan 4.420 nan 0.000 0.259 105 P C -0.553 176.582 177.300 -0.275 0.000 1.163 105 P CA 0.162 62.971 63.100 -0.485 0.000 0.760 105 P CB -0.182 31.159 31.700 -0.599 0.000 0.762 106 Y N 2.526 122.812 120.300 -0.023 0.000 2.335 106 Y HA 0.415 4.965 4.550 0.000 0.000 0.323 106 Y C 1.437 177.414 175.900 0.128 0.000 1.224 106 Y CA -1.116 57.005 58.100 0.035 0.000 1.241 106 Y CB 0.205 38.692 38.460 0.046 0.000 1.235 106 Y HN 0.545 nan 8.280 nan 0.000 0.492 107 Y N 1.282 121.659 120.300 0.129 0.000 2.738 107 Y HA -0.453 4.097 4.550 0.000 0.000 0.480 107 Y C 1.404 177.307 175.900 0.005 0.000 1.246 107 Y CA 2.307 60.457 58.100 0.082 0.000 2.651 107 Y CB -1.577 36.969 38.460 0.144 0.000 0.998 107 Y HN 0.795 nan 8.280 nan 0.000 0.546 108 N N 1.904 120.568 118.700 -0.061 0.000 2.515 108 N HA -0.011 4.729 4.740 0.000 0.000 0.185 108 N C 0.016 175.439 175.510 -0.146 0.000 1.109 108 N CA 1.256 54.213 53.050 -0.156 0.000 0.903 108 N CB -0.346 38.091 38.487 -0.082 0.000 0.969 108 N HN 0.596 nan 8.380 nan 0.000 0.450 109 R N -0.009 120.421 120.500 -0.118 0.000 3.205 109 R HA -0.085 4.255 4.340 0.000 0.000 0.249 109 R C -2.029 174.223 176.300 -0.080 0.000 0.937 109 R CA 0.519 56.565 56.100 -0.090 0.000 0.641 109 R CB -2.240 28.004 30.300 -0.094 0.000 1.114 109 R HN 0.489 nan 8.270 nan 0.000 0.451 110 P HA 0.045 nan 4.420 nan 0.000 0.272 110 P C 0.404 177.681 177.300 -0.038 0.000 1.230 110 P CA -0.182 62.874 63.100 -0.074 0.000 0.788 110 P CB 0.608 32.242 31.700 -0.111 0.000 0.949 111 S N 0.716 116.404 115.700 -0.020 0.000 2.608 111 S HA 0.031 4.501 4.470 0.000 0.000 0.261 111 S C 1.372 175.988 174.600 0.027 0.000 1.314 111 S CA -0.438 57.763 58.200 0.001 0.000 0.992 111 S CB 0.367 63.569 63.200 0.003 0.000 0.935 111 S HN 0.373 nan 8.310 nan 0.000 0.564 112 Q N 0.528 120.351 119.800 0.038 0.000 2.152 112 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 112 Q C 2.015 178.075 176.000 0.101 0.000 0.985 112 Q CA 2.153 57.997 55.803 0.068 0.000 0.863 112 Q CB -0.728 28.037 28.738 0.045 0.000 0.904 112 Q HN 0.955 nan 8.270 nan 0.000 0.422 113 E N 0.036 120.280 120.200 0.073 0.000 2.106 113 E HA -0.088 4.263 4.350 0.000 0.000 0.192 113 E C 1.954 178.638 176.600 0.140 0.000 0.984 113 E CA 1.409 57.871 56.400 0.103 0.000 0.806 113 E CB -0.668 29.064 29.700 0.052 0.000 0.750 113 E HN 0.355 nan 8.360 nan 0.000 0.458 114 G N 0.458 109.304 108.800 0.077 0.000 2.422 114 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 114 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 114 G C 1.346 176.273 174.900 0.045 0.000 1.146 114 G CA 0.820 45.947 45.100 0.044 0.000 0.769 114 G HN 0.253 nan 8.290 nan 0.000 0.547 115 L N -0.439 120.827 121.223 0.073 0.000 2.056 115 L HA 0.028 4.368 4.340 0.000 0.000 0.207 115 L C 2.430 179.436 176.870 0.227 0.000 1.078 115 L CA 1.004 55.903 54.840 0.098 0.000 0.749 115 L CB -1.417 40.767 42.059 0.208 0.000 0.901 115 L HN 0.390 nan 8.230 nan 0.000 0.433 116 Y N 0.512 120.898 120.300 0.145 0.000 2.128 116 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 116 Y C 2.626 178.597 175.900 0.117 0.000 1.154 116 Y CA 1.826 60.016 58.100 0.150 0.000 1.149 116 Y CB -0.077 38.436 38.460 0.088 0.000 0.976 116 Y HN 0.246 nan 8.280 nan 0.000 0.505 117 Q N -0.991 118.844 119.800 0.059 0.000 2.119 117 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 117 Q C 2.177 178.132 176.000 -0.076 0.000 0.972 117 Q CA 1.852 57.626 55.803 -0.049 0.000 0.847 117 Q CB -0.811 27.959 28.738 0.054 0.000 0.903 117 Q HN 0.701 nan 8.270 nan 0.000 0.433 118 H N 0.218 119.187 119.070 -0.168 0.000 2.267 118 H HA -0.147 4.410 4.556 0.000 0.000 0.297 118 H C 1.562 176.736 175.328 -0.256 0.000 1.080 118 H CA 2.006 57.885 56.048 -0.281 0.000 1.278 118 H CB -0.296 29.175 29.762 -0.484 0.000 1.365 118 H HN 0.112 nan 8.280 nan 0.000 0.489 119 F N 0.750 120.626 119.950 -0.123 0.000 2.259 119 F HA 0.021 4.548 4.527 0.000 0.000 0.298 119 F C 2.652 178.337 175.800 -0.191 0.000 1.088 119 F CA 1.237 59.141 58.000 -0.160 0.000 1.358 119 F CB -0.444 38.546 39.000 -0.016 0.000 1.040 119 F HN 0.189 nan 8.300 nan 0.000 0.505 120 K N 0.556 120.886 120.400 -0.117 0.000 2.057 120 K HA -0.145 4.175 4.320 0.000 0.000 0.207 120 K C 2.285 178.805 176.600 -0.134 0.000 1.049 120 K CA 1.253 57.410 56.287 -0.216 0.000 0.931 120 K CB -0.280 31.931 32.500 -0.482 0.000 0.714 120 K HN 0.186 nan 8.250 nan 0.000 0.440 121 A N 1.185 123.934 122.820 -0.117 0.000 1.898 121 A HA -0.118 4.202 4.320 0.000 0.000 0.216 121 A C 2.069 179.670 177.584 0.028 0.000 1.181 121 A CA 1.363 53.384 52.037 -0.027 0.000 0.620 121 A CB -0.521 18.473 19.000 -0.010 0.000 0.819 121 A HN 0.332 nan 8.150 nan 0.000 0.442 122 I N -0.153 120.381 120.570 -0.060 0.000 2.179 122 I HA -0.298 3.872 4.170 0.000 0.000 0.242 122 I C 2.982 179.112 176.117 0.021 0.000 1.088 122 I CA 1.156 62.444 61.300 -0.020 0.000 1.357 122 I CB -0.319 37.640 38.000 -0.068 0.000 1.051 122 I HN 0.350 nan 8.210 nan 0.000 0.409 123 A N 0.303 123.122 122.820 -0.001 0.000 1.908 123 A HA -0.225 4.095 4.320 0.000 0.000 0.218 123 A C 2.288 179.840 177.584 -0.054 0.000 1.181 123 A CA 2.074 54.103 52.037 -0.014 0.000 0.627 123 A CB -0.794 18.195 19.000 -0.018 0.000 0.818 123 A HN 0.352 nan 8.150 nan 0.000 0.445 124 E N -0.623 119.505 120.200 -0.119 0.000 2.097 124 E HA -0.168 4.182 4.350 0.000 0.000 0.196 124 E C 1.327 177.745 176.600 -0.303 0.000 1.000 124 E CA 1.422 57.667 56.400 -0.258 0.000 0.804 124 E CB -0.572 28.873 29.700 -0.426 0.000 0.740 124 E HN 0.826 nan 8.360 nan 0.000 0.454 125 H N -1.046 118.010 119.070 -0.022 0.000 2.568 125 H HA 0.391 4.947 4.556 0.000 0.000 0.302 125 H C 0.311 175.633 175.328 -0.009 0.000 1.065 125 H CA 0.502 56.540 56.048 -0.017 0.000 1.140 125 H CB 0.182 29.930 29.762 -0.025 0.000 1.474 125 H HN 0.142 nan 8.280 nan 0.000 0.545 126 T N -0.732 113.853 114.554 0.051 0.000 2.802 126 T HA 0.121 4.471 4.350 0.000 0.000 0.311 126 T C -0.113 174.599 174.700 0.020 0.000 1.405 126 T CA -0.633 61.494 62.100 0.045 0.000 1.016 126 T CB 1.723 70.625 68.868 0.057 0.000 1.352 126 T HN -0.011 nan 8.240 nan 0.000 0.498 127 D N 1.215 121.630 120.400 0.025 0.000 2.367 127 D HA 0.165 4.805 4.640 0.000 0.000 0.207 127 D C 0.526 176.840 176.300 0.023 0.000 1.034 127 D CA 0.057 54.068 54.000 0.018 0.000 0.861 127 D CB 0.244 41.057 40.800 0.021 0.000 0.943 127 D HN 0.191 nan 8.370 nan 0.000 0.515 128 L N 2.178 123.421 121.223 0.033 0.000 2.453 128 L HA 0.201 4.542 4.340 0.000 0.000 0.272 128 L C -2.000 174.875 176.870 0.008 0.000 1.182 128 L CA -1.818 53.045 54.840 0.038 0.000 0.858 128 L CB -0.152 41.941 42.059 0.057 0.000 1.120 128 L HN -0.240 nan 8.230 nan 0.000 0.474 129 P HA 0.029 nan 4.420 nan 0.000 0.265 129 P C -0.811 176.411 177.300 -0.130 0.000 1.187 129 P CA 0.010 63.044 63.100 -0.109 0.000 0.766 129 P CB 0.436 32.018 31.700 -0.196 0.000 0.820 130 Q N 2.493 122.203 119.800 -0.150 0.000 2.331 130 Q HA 0.471 4.811 4.340 0.000 0.000 0.267 130 Q C -0.372 175.510 176.000 -0.197 0.000 1.006 130 Q CA -0.419 55.316 55.803 -0.114 0.000 0.818 130 Q CB 1.918 30.631 28.738 -0.043 0.000 1.276 130 Q HN 0.452 nan 8.270 nan 0.000 0.450 131 I N 3.504 123.963 120.570 -0.185 0.000 2.328 131 I HA 0.152 4.322 4.170 0.000 0.000 0.287 131 I C -0.245 175.795 176.117 -0.128 0.000 1.012 131 I CA -0.845 60.330 61.300 -0.209 0.000 1.195 131 I CB 0.866 38.740 38.000 -0.210 0.000 1.350 131 I HN 0.237 nan 8.210 nan 0.000 0.464 132 L N 6.981 128.095 121.223 -0.180 0.000 2.482 132 L HA 0.055 4.395 4.340 0.000 0.000 0.273 132 L C -0.423 176.456 176.870 0.015 0.000 1.228 132 L CA 0.311 54.994 54.840 -0.262 0.000 0.827 132 L CB -0.396 41.462 42.059 -0.336 0.000 1.099 132 L HN 0.418 nan 8.230 nan 0.000 0.494 133 Y N 2.604 122.859 120.300 -0.075 0.000 2.307 133 Y HA 0.386 4.936 4.550 0.000 0.000 0.323 133 Y C -0.859 175.097 175.900 0.093 0.000 1.100 133 Y CA -1.800 56.318 58.100 0.030 0.000 1.140 133 Y CB 1.025 39.525 38.460 0.066 0.000 1.159 133 Y HN 0.702 nan 8.280 nan 0.000 0.436 134 N N 4.269 123.076 118.700 0.178 0.000 2.417 134 N HA 0.562 5.302 4.740 0.000 0.000 0.274 134 N C -1.888 173.631 175.510 0.016 0.000 0.987 134 N CA -0.272 52.805 53.050 0.045 0.000 0.912 134 N CB 1.709 40.255 38.487 0.099 0.000 1.177 134 N HN 0.467 nan 8.380 nan 0.000 0.490 135 V N 6.972 126.829 119.914 -0.095 0.000 2.791 135 V HA 0.373 4.493 4.120 0.000 0.000 0.258 135 V C -2.081 173.998 176.094 -0.025 0.000 0.875 135 V CA -1.417 60.860 62.300 -0.038 0.000 0.922 135 V CB 1.522 33.328 31.823 -0.028 0.000 1.034 135 V HN 0.615 nan 8.190 nan 0.000 0.492 136 P HA -0.144 nan 4.420 nan 0.000 0.217 136 P C 1.759 179.069 177.300 0.017 0.000 1.148 136 P CA 2.156 65.264 63.100 0.013 0.000 0.828 136 P CB 0.206 31.917 31.700 0.019 0.000 0.783 137 S N -1.157 114.553 115.700 0.016 0.000 2.453 137 S HA -0.045 4.425 4.470 0.000 0.000 0.231 137 S C 1.845 176.463 174.600 0.030 0.000 1.005 137 S CA 0.651 58.863 58.200 0.020 0.000 0.949 137 S CB -0.647 62.561 63.200 0.013 0.000 0.774 137 S HN 0.175 nan 8.310 nan 0.000 0.510 138 R N 0.870 121.387 120.500 0.029 0.000 2.156 138 R HA 0.086 4.427 4.340 0.000 0.000 0.207 138 R C 2.354 178.686 176.300 0.053 0.000 1.040 138 R CA 1.439 57.559 56.100 0.034 0.000 1.013 138 R CB -0.339 29.977 30.300 0.025 0.000 0.931 138 R HN 0.705 nan 8.270 nan 0.000 0.465 139 T N -3.836 110.752 114.554 0.055 0.000 3.015 139 T HA 0.193 4.543 4.350 0.000 0.000 0.250 139 T C 1.495 176.249 174.700 0.091 0.000 1.057 139 T CA 0.575 62.739 62.100 0.106 0.000 1.066 139 T CB 0.838 69.748 68.868 0.069 0.000 0.959 139 T HN 0.321 nan 8.240 nan 0.000 0.488 140 G N 1.088 109.920 108.800 0.053 0.000 2.162 140 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 140 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 140 G C 0.364 175.271 174.900 0.011 0.000 0.976 140 G CA 0.419 45.537 45.100 0.029 0.000 0.655 140 G HN 1.519 nan 8.290 nan 0.000 0.533 141 C N -1.194 118.115 119.300 0.016 0.000 3.171 141 C HA 0.849 5.309 4.460 0.000 0.000 0.308 141 C C -1.183 173.821 174.990 0.024 0.000 1.334 141 C CA -0.591 58.434 59.018 0.011 0.000 1.473 141 C CB 2.320 30.058 27.740 -0.003 0.000 1.866 141 C HN 0.427 nan 8.230 nan 0.000 0.465 142 D N 2.054 122.473 120.400 0.032 0.000 2.473 142 D HA 0.372 5.012 4.640 0.000 0.000 0.253 142 D C -1.011 175.326 176.300 0.062 0.000 1.233 142 D CA -0.165 53.861 54.000 0.043 0.000 0.908 142 D CB 1.465 42.285 40.800 0.033 0.000 1.170 142 D HN 0.724 nan 8.370 nan 0.000 0.558 143 L N 5.221 126.496 121.223 0.088 0.000 2.515 143 L HA 0.282 4.622 4.340 0.000 0.000 0.281 143 L C -0.636 176.287 176.870 0.087 0.000 1.131 143 L CA 0.133 55.041 54.840 0.114 0.000 0.905 143 L CB -0.275 41.876 42.059 0.154 0.000 1.246 143 L HN 0.387 nan 8.230 nan 0.000 0.463 144 L N 7.294 128.559 121.223 0.071 0.000 2.436 144 L HA 0.244 4.584 4.340 0.000 0.000 0.265 144 L C -1.047 175.850 176.870 0.045 0.000 1.168 144 L CA -1.582 53.288 54.840 0.050 0.000 0.815 144 L CB -0.066 42.013 42.059 0.033 0.000 1.109 144 L HN 0.424 nan 8.230 nan 0.000 0.462 145 P HA -0.222 nan 4.420 nan 0.000 0.216 145 P C 1.560 178.857 177.300 -0.004 0.000 1.154 145 P CA 1.061 64.171 63.100 0.017 0.000 0.865 145 P CB 0.192 31.897 31.700 0.007 0.000 0.789 146 E N -0.836 119.361 120.200 -0.005 0.000 2.049 146 E HA -0.224 4.126 4.350 0.000 0.000 0.198 146 E C 1.924 178.515 176.600 -0.016 0.000 1.007 146 E CA 2.289 58.677 56.400 -0.020 0.000 0.809 146 E CB -1.716 27.972 29.700 -0.019 0.000 0.749 146 E HN 0.359 nan 8.360 nan 0.000 0.450 147 T N 0.028 114.592 114.554 0.018 0.000 2.867 147 T HA -0.068 4.282 4.350 0.000 0.000 0.268 147 T C 1.982 176.728 174.700 0.076 0.000 1.057 147 T CA 1.193 63.328 62.100 0.060 0.000 1.136 147 T CB -0.260 68.675 68.868 0.111 0.000 0.874 147 T HN 0.248 nan 8.240 nan 0.000 0.466 148 V N 1.619 121.556 119.914 0.037 0.000 2.407 148 V HA -0.087 4.033 4.120 0.000 0.000 0.248 148 V C 2.878 178.901 176.094 -0.119 0.000 1.055 148 V CA 1.887 64.184 62.300 -0.005 0.000 1.049 148 V CB -1.392 30.438 31.823 0.013 0.000 0.662 148 V HN 0.575 nan 8.190 nan 0.000 0.455 149 G N -0.092 108.640 108.800 -0.113 0.000 2.446 149 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 149 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 149 G C 1.748 176.590 174.900 -0.096 0.000 1.168 149 G CA 0.641 45.652 45.100 -0.148 0.000 0.771 149 G HN 0.393 nan 8.290 nan 0.000 0.551 150 R N -0.210 120.271 120.500 -0.032 0.000 2.073 150 R HA 0.036 4.376 4.340 0.000 0.000 0.234 150 R C 2.647 179.042 176.300 0.158 0.000 1.134 150 R CA 1.004 57.118 56.100 0.024 0.000 0.952 150 R CB -0.582 29.676 30.300 -0.069 0.000 0.850 150 R HN 0.358 nan 8.270 nan 0.000 0.433 151 L N 0.138 121.465 121.223 0.174 0.000 2.217 151 L HA -0.047 4.293 4.340 0.000 0.000 0.211 151 L C 2.511 179.406 176.870 0.042 0.000 1.107 151 L CA 0.735 55.667 54.840 0.154 0.000 0.783 151 L CB -0.397 41.746 42.059 0.139 0.000 0.919 151 L HN 0.185 nan 8.230 nan 0.000 0.442 152 A N -0.074 122.683 122.820 -0.105 0.000 2.121 152 A HA -0.163 4.157 4.320 0.000 0.000 0.218 152 A C 2.219 179.767 177.584 -0.059 0.000 1.154 152 A CA 1.189 53.099 52.037 -0.211 0.000 0.679 152 A CB -0.271 18.267 19.000 -0.771 0.000 0.795 152 A HN 0.326 nan 8.150 nan 0.000 0.458 153 K N -0.371 120.015 120.400 -0.024 0.000 2.365 153 K HA 0.078 4.398 4.320 0.000 0.000 0.199 153 K C -0.007 176.612 176.600 0.031 0.000 1.045 153 K CA 0.158 56.450 56.287 0.008 0.000 0.962 153 K CB -0.035 32.476 32.500 0.018 0.000 0.759 153 K HN 0.293 nan 8.250 nan 0.000 0.469 154 V N 3.427 123.367 119.914 0.043 0.000 2.521 154 V HA -0.059 4.061 4.120 0.000 0.000 0.286 154 V C 1.376 177.488 176.094 0.030 0.000 1.034 154 V CA 0.125 62.442 62.300 0.029 0.000 1.045 154 V CB 1.131 32.964 31.823 0.016 0.000 0.974 154 V HN 0.341 nan 8.190 nan 0.000 0.480 155 K N 4.497 124.907 120.400 0.017 0.000 2.097 155 K HA -0.147 4.173 4.320 0.000 0.000 0.205 155 K C 1.092 177.700 176.600 0.014 0.000 1.050 155 K CA 1.806 58.104 56.287 0.018 0.000 0.938 155 K CB -0.149 32.357 32.500 0.010 0.000 0.718 155 K HN 0.716 nan 8.250 nan 0.000 0.442 156 N N 1.313 120.014 118.700 0.001 0.000 2.270 156 N HA 0.038 4.779 4.740 0.000 0.000 0.198 156 N C -0.094 175.398 175.510 -0.030 0.000 1.117 156 N CA -0.089 52.951 53.050 -0.018 0.000 0.845 156 N CB 0.024 38.501 38.487 -0.018 0.000 0.980 156 N HN 0.256 nan 8.380 nan 0.000 0.486 157 I N 1.896 122.472 120.570 0.009 0.000 2.291 157 I HA 0.162 4.332 4.170 0.000 0.000 0.292 157 I C 0.990 177.164 176.117 0.095 0.000 1.064 157 I CA -0.544 60.775 61.300 0.031 0.000 1.269 157 I CB 0.726 38.771 38.000 0.075 0.000 1.418 157 I HN 0.052 nan 8.210 nan 0.000 0.485 158 I N 2.389 122.883 120.570 -0.126 0.000 4.082 158 I HA 0.644 4.814 4.170 0.000 0.000 0.337 158 I C 0.665 176.276 176.117 -0.843 0.000 1.352 158 I CA -0.114 61.011 61.300 -0.292 0.000 1.097 158 I CB 0.528 38.305 38.000 -0.373 0.000 1.048 158 I HN 0.505 nan 8.210 nan 0.000 0.393 159 G N 0.945 109.114 108.800 -1.052 0.000 2.342 159 G HA2 0.554 4.514 3.960 0.000 0.000 0.297 159 G HA3 0.554 4.514 3.960 0.000 0.000 0.297 159 G C -2.188 172.348 174.900 -0.607 0.000 1.313 159 G CA -0.498 43.770 45.100 -1.387 0.000 0.830 159 G HN 0.173 nan 8.290 nan 0.000 0.506 160 I N -0.194 120.188 120.570 -0.313 0.000 2.656 160 I HA 0.600 4.770 4.170 0.000 0.000 0.292 160 I C -0.684 175.436 176.117 0.004 0.000 1.144 160 I CA -0.966 60.319 61.300 -0.024 0.000 1.038 160 I CB 2.087 40.197 38.000 0.182 0.000 1.244 160 I HN 0.493 nan 8.210 nan 0.000 0.420 161 K N 6.673 127.081 120.400 0.013 0.000 2.263 161 K HA 0.240 4.560 4.320 0.000 0.000 0.282 161 K C -0.702 175.956 176.600 0.096 0.000 1.089 161 K CA -0.335 55.946 56.287 -0.010 0.000 0.907 161 K CB 0.657 33.087 32.500 -0.117 0.000 1.148 161 K HN 0.437 nan 8.250 nan 0.000 0.470 162 E N 3.539 123.758 120.200 0.032 0.000 2.055 162 E HA 0.232 4.582 4.350 0.000 0.000 0.274 162 E C -0.803 175.800 176.600 0.006 0.000 0.949 162 E CA -0.173 56.290 56.400 0.104 0.000 0.775 162 E CB 1.580 31.450 29.700 0.284 0.000 1.097 162 E HN 0.703 nan 8.360 nan 0.000 0.404 163 A N 3.155 126.021 122.820 0.076 0.000 2.637 163 A HA 0.082 4.402 4.320 0.000 0.000 0.293 163 A C 1.414 179.018 177.584 0.032 0.000 1.216 163 A CA 0.155 52.215 52.037 0.038 0.000 0.956 163 A CB -0.217 18.861 19.000 0.130 0.000 1.174 163 A HN 0.536 nan 8.150 nan 0.000 0.525 164 T N -3.650 110.935 114.554 0.052 0.000 2.867 164 T HA 0.205 4.555 4.350 0.000 0.000 0.268 164 T C 1.754 176.465 174.700 0.018 0.000 1.057 164 T CA 1.355 63.478 62.100 0.040 0.000 1.136 164 T CB -0.417 68.487 68.868 0.059 0.000 0.874 164 T HN 1.662 nan 8.240 nan 0.000 0.466 165 G N 1.640 110.455 108.800 0.025 0.000 2.162 165 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 165 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 165 G C 0.024 174.950 174.900 0.042 0.000 0.976 165 G CA 0.123 45.232 45.100 0.016 0.000 0.655 165 G HN 0.802 nan 8.290 nan 0.000 0.533 166 N N 0.477 119.214 118.700 0.061 0.000 2.462 166 N HA 0.471 5.211 4.740 0.000 0.000 0.242 166 N C 1.472 177.024 175.510 0.070 0.000 1.010 166 N CA -0.497 52.584 53.050 0.051 0.000 0.939 166 N CB 0.657 39.168 38.487 0.040 0.000 1.127 166 N HN 0.183 nan 8.380 nan 0.000 0.509 167 L N 1.966 123.215 121.223 0.044 0.000 2.395 167 L HA -0.044 4.296 4.340 0.000 0.000 0.218 167 L C 2.076 178.918 176.870 -0.046 0.000 1.130 167 L CA 0.852 55.702 54.840 0.016 0.000 0.826 167 L CB -0.335 41.723 42.059 -0.002 0.000 0.941 167 L HN 0.598 nan 8.230 nan 0.000 0.451 168 T N -3.288 111.251 114.554 -0.026 0.000 2.962 168 T HA -0.125 4.225 4.350 0.000 0.000 0.270 168 T C 1.938 176.613 174.700 -0.042 0.000 1.088 168 T CA 0.436 62.512 62.100 -0.039 0.000 1.127 168 T CB -0.203 68.651 68.868 -0.022 0.000 0.883 168 T HN 0.193 nan 8.240 nan 0.000 0.493 169 R N 1.006 121.496 120.500 -0.016 0.000 2.189 169 R HA 0.120 4.460 4.340 0.000 0.000 0.223 169 R C 2.414 178.687 176.300 -0.045 0.000 1.092 169 R CA 0.526 56.628 56.100 0.004 0.000 0.989 169 R CB -1.354 28.989 30.300 0.073 0.000 0.876 169 R HN 0.415 nan 8.270 nan 0.000 0.457 170 V N 2.143 121.954 119.914 -0.171 0.000 2.255 170 V HA -0.232 3.888 4.120 0.000 0.000 0.247 170 V C 1.889 177.878 176.094 -0.174 0.000 1.051 170 V CA 1.850 63.953 62.300 -0.328 0.000 1.018 170 V CB -0.396 31.056 31.823 -0.618 0.000 0.641 170 V HN 0.350 nan 8.190 nan 0.000 0.445 171 N N -0.737 117.881 118.700 -0.137 0.000 2.424 171 N HA -0.045 4.695 4.740 0.000 0.000 0.178 171 N C 1.889 177.368 175.510 -0.053 0.000 1.060 171 N CA 0.473 53.470 53.050 -0.089 0.000 0.901 171 N CB 0.118 38.552 38.487 -0.088 0.000 0.979 171 N HN 0.598 nan 8.380 nan 0.000 0.451 172 Q N 0.571 120.345 119.800 -0.045 0.000 2.119 172 Q HA 0.024 4.364 4.340 0.000 0.000 0.201 172 Q C 1.910 177.897 176.000 -0.020 0.000 0.972 172 Q CA 0.942 56.729 55.803 -0.027 0.000 0.847 172 Q CB 0.145 28.873 28.738 -0.017 0.000 0.903 172 Q HN 0.356 nan 8.270 nan 0.000 0.433 173 I N 0.537 121.102 120.570 -0.008 0.000 2.233 173 I HA -0.241 3.929 4.170 0.000 0.000 0.243 173 I C 2.453 178.567 176.117 -0.004 0.000 1.093 173 I CA 0.932 62.236 61.300 0.006 0.000 1.380 173 I CB -0.191 37.852 38.000 0.073 0.000 1.067 173 I HN 0.099 nan 8.210 nan 0.000 0.413 174 K N 1.577 121.985 120.400 0.013 0.000 2.113 174 K HA -0.261 4.059 4.320 0.000 0.000 0.208 174 K C 1.917 178.519 176.600 0.004 0.000 1.047 174 K CA 2.146 58.452 56.287 0.031 0.000 0.928 174 K CB -0.123 32.384 32.500 0.011 0.000 0.716 174 K HN 0.526 nan 8.250 nan 0.000 0.446 175 E N -0.243 119.947 120.200 -0.016 0.000 2.418 175 E HA -0.143 4.207 4.350 0.000 0.000 0.197 175 E C 1.343 177.923 176.600 -0.033 0.000 1.026 175 E CA 0.520 56.907 56.400 -0.021 0.000 0.862 175 E CB 0.109 29.795 29.700 -0.024 0.000 0.799 175 E HN 0.181 nan 8.360 nan 0.000 0.518 176 L N 1.045 122.238 121.223 -0.051 0.000 2.616 176 L HA 0.216 4.556 4.340 0.000 0.000 0.229 176 L C 0.406 177.205 176.870 -0.119 0.000 1.110 176 L CA 0.011 54.806 54.840 -0.075 0.000 0.884 176 L CB 1.121 43.133 42.059 -0.077 0.000 1.115 176 L HN 0.236 nan 8.230 nan 0.000 0.481 177 V N -4.345 115.494 119.914 -0.124 0.000 3.126 177 V HA 0.808 4.928 4.120 0.000 0.000 0.314 177 V C 0.174 176.232 176.094 -0.060 0.000 1.138 177 V CA -0.640 61.546 62.300 -0.189 0.000 1.034 177 V CB 1.466 33.023 31.823 -0.443 0.000 1.075 177 V HN 0.133 nan 8.190 nan 0.000 0.442 178 S N -0.306 115.377 115.700 -0.028 0.000 2.632 178 S HA 0.451 4.921 4.470 0.000 0.000 0.267 178 S C 1.044 175.698 174.600 0.089 0.000 1.276 178 S CA 0.427 58.646 58.200 0.032 0.000 0.998 178 S CB 0.767 63.987 63.200 0.033 0.000 0.953 178 S HN 1.581 nan 8.310 nan 0.000 0.547 179 D N 0.361 120.806 120.400 0.074 0.000 2.218 179 D HA -0.088 4.552 4.640 0.000 0.000 0.204 179 D C 1.140 177.488 176.300 0.081 0.000 0.976 179 D CA 1.383 55.437 54.000 0.089 0.000 0.853 179 D CB -1.008 39.832 40.800 0.067 0.000 0.939 179 D HN 0.878 nan 8.370 nan 0.000 0.481 180 D N -2.195 118.244 120.400 0.064 0.000 2.339 180 D HA 0.129 4.769 4.640 0.000 0.000 0.217 180 D C 0.228 176.537 176.300 0.015 0.000 1.050 180 D CA -0.703 53.306 54.000 0.015 0.000 0.856 180 D CB -0.711 40.098 40.800 0.015 0.000 0.922 180 D HN 0.434 nan 8.370 nan 0.000 0.518 181 F N 1.225 121.136 119.950 -0.065 0.000 2.504 181 F HA 0.267 4.794 4.527 0.000 0.000 0.369 181 F C 0.006 175.750 175.800 -0.093 0.000 1.082 181 F CA -0.594 57.367 58.000 -0.065 0.000 1.216 181 F CB 0.885 39.873 39.000 -0.018 0.000 1.108 181 F HN -0.262 nan 8.300 nan 0.000 0.554 182 V N 7.343 126.938 119.914 -0.533 0.000 2.465 182 V HA 0.278 4.398 4.120 0.000 0.000 0.279 182 V C -0.616 175.405 176.094 -0.120 0.000 1.045 182 V CA -0.660 61.420 62.300 -0.367 0.000 0.938 182 V CB 1.282 32.907 31.823 -0.329 0.000 0.986 182 V HN 0.405 nan 8.190 nan 0.000 0.467 183 L N 6.969 128.413 121.223 0.368 0.000 2.319 183 L HA 0.579 4.919 4.340 0.000 0.000 0.281 183 L C -0.566 176.583 176.870 0.464 0.000 1.005 183 L CA -0.539 54.545 54.840 0.408 0.000 0.828 183 L CB 1.272 43.575 42.059 0.407 0.000 1.227 183 L HN 0.346 nan 8.230 nan 0.000 0.415 184 L N 1.903 123.275 121.223 0.249 0.000 2.385 184 L HA 0.499 4.839 4.340 0.000 0.000 0.273 184 L C 0.376 176.979 176.870 -0.445 0.000 0.990 184 L CA -0.191 54.650 54.840 0.002 0.000 0.821 184 L CB 1.967 44.003 42.059 -0.038 0.000 1.279 184 L HN 0.621 nan 8.230 nan 0.000 0.412 185 S N 1.525 116.683 115.700 -0.903 0.000 2.564 185 S HA 0.494 4.964 4.470 0.000 0.000 0.278 185 S C 0.869 175.179 174.600 -0.484 0.000 1.333 185 S CA 0.209 57.709 58.200 -1.167 0.000 1.048 185 S CB 0.843 63.436 63.200 -1.012 0.000 0.900 185 S HN 0.832 nan 8.310 nan 0.000 0.505 186 G N 2.301 110.893 108.800 -0.346 0.000 3.899 186 G HA2 0.273 4.233 3.960 0.000 0.000 0.293 186 G HA3 0.273 4.233 3.960 0.000 0.000 0.293 186 G C -0.596 174.226 174.900 -0.131 0.000 1.054 186 G CA -0.361 44.638 45.100 -0.169 0.000 0.846 186 G HN 0.720 nan 8.290 nan 0.000 0.525 187 D N -0.463 119.820 120.400 -0.196 0.000 2.358 187 D HA 0.217 4.857 4.640 0.000 0.000 0.253 187 D C 0.668 176.842 176.300 -0.210 0.000 1.288 187 D CA -0.514 53.373 54.000 -0.188 0.000 0.950 187 D CB 1.066 41.769 40.800 -0.161 0.000 1.197 187 D HN -0.137 nan 8.370 nan 0.000 0.550 188 D N 2.486 122.770 120.400 -0.193 0.000 2.133 188 D HA -0.198 4.442 4.640 0.000 0.000 0.195 188 D C 1.780 177.721 176.300 -0.599 0.000 0.997 188 D CA 1.262 55.066 54.000 -0.328 0.000 0.840 188 D CB 0.228 40.966 40.800 -0.103 0.000 0.947 188 D HN 0.558 nan 8.370 nan 0.000 0.452 189 A N 0.675 123.296 122.820 -0.331 0.000 2.015 189 A HA -0.115 4.205 4.320 0.000 0.000 0.219 189 A C 2.119 179.625 177.584 -0.130 0.000 1.163 189 A CA 1.822 53.746 52.037 -0.189 0.000 0.646 189 A CB -0.127 18.843 19.000 -0.049 0.000 0.806 189 A HN 0.295 nan 8.150 nan 0.000 0.448 190 S N -1.707 113.920 115.700 -0.122 0.000 2.554 190 S HA 0.547 5.017 4.470 0.000 0.000 0.226 190 S C 1.527 176.125 174.600 -0.005 0.000 0.980 190 S CA 0.577 58.754 58.200 -0.038 0.000 0.939 190 S CB 0.209 63.408 63.200 -0.002 0.000 0.832 190 S HN 0.659 nan 8.310 nan 0.000 0.486 191 A N 2.034 124.801 122.820 -0.088 0.000 1.898 191 A HA 0.107 4.427 4.320 0.000 0.000 0.216 191 A C 2.052 179.675 177.584 0.066 0.000 1.181 191 A CA 1.381 53.386 52.037 -0.052 0.000 0.620 191 A CB -0.753 18.163 19.000 -0.141 0.000 0.819 191 A HN 0.527 nan 8.150 nan 0.000 0.442 192 L N 0.184 121.435 121.223 0.048 0.000 2.046 192 L HA -0.148 4.192 4.340 0.000 0.000 0.208 192 L C 1.603 178.519 176.870 0.076 0.000 1.077 192 L CA 2.406 57.305 54.840 0.098 0.000 0.747 192 L CB -0.728 41.399 42.059 0.113 0.000 0.896 192 L HN 0.329 nan 8.230 nan 0.000 0.432 193 D N -0.887 119.542 120.400 0.047 0.000 2.123 193 D HA -0.266 4.374 4.640 0.000 0.000 0.196 193 D C 2.041 178.351 176.300 0.016 0.000 0.992 193 D CA 1.567 55.567 54.000 -0.001 0.000 0.833 193 D CB -0.396 40.408 40.800 0.007 0.000 0.954 193 D HN 0.393 nan 8.370 nan 0.000 0.455 194 F N 0.842 120.753 119.950 -0.064 0.000 2.095 194 F HA -0.168 4.359 4.527 0.000 0.000 0.298 194 F C 2.392 178.154 175.800 -0.064 0.000 1.104 194 F CA 1.372 59.338 58.000 -0.057 0.000 1.232 194 F CB -0.174 38.803 39.000 -0.039 0.000 0.987 194 F HN -0.131 nan 8.300 nan 0.000 0.475 195 M N -0.531 119.207 119.600 0.229 0.000 2.254 195 M HA -0.208 4.272 4.480 0.000 0.000 0.265 195 M C 2.263 178.573 176.300 0.017 0.000 1.066 195 M CA 1.622 57.006 55.300 0.141 0.000 1.123 195 M CB -0.537 32.182 32.600 0.197 0.000 1.388 195 M HN 0.262 nan 8.290 nan 0.000 0.425 196 Q N 0.914 120.639 119.800 -0.125 0.000 2.224 196 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 196 Q C 1.686 177.432 176.000 -0.423 0.000 0.970 196 Q CA 1.050 56.504 55.803 -0.581 0.000 0.865 196 Q CB 0.042 28.287 28.738 -0.822 0.000 0.922 196 Q HN 0.521 nan 8.270 nan 0.000 0.445 197 L N -1.517 119.536 121.223 -0.283 0.000 2.492 197 L HA 0.156 4.496 4.340 0.000 0.000 0.223 197 L C 1.245 177.971 176.870 -0.240 0.000 1.132 197 L CA 0.723 55.409 54.840 -0.258 0.000 0.850 197 L CB 0.395 42.293 42.059 -0.268 0.000 0.966 197 L HN 0.525 nan 8.230 nan 0.000 0.454 198 G N -1.407 107.250 108.800 -0.237 0.000 2.672 198 G HA2 -0.145 3.816 3.960 0.000 0.000 0.197 198 G HA3 -0.145 3.816 3.960 0.000 0.000 0.197 198 G C 0.603 175.270 174.900 -0.389 0.000 0.995 198 G CA -0.405 44.550 45.100 -0.243 0.000 0.754 198 G HN 0.375 nan 8.290 nan 0.000 0.505 199 G N -0.512 108.090 108.800 -0.330 0.000 2.559 199 G HA2 0.412 4.372 3.960 0.000 0.000 0.235 199 G HA3 0.412 4.372 3.960 0.000 0.000 0.235 199 G C 0.337 175.149 174.900 -0.148 0.000 1.266 199 G CA 0.348 45.372 45.100 -0.127 0.000 0.847 199 G HN 0.447 nan 8.290 nan 0.000 0.583 200 H N -0.178 119.011 119.070 0.198 0.000 2.705 200 H HA 0.413 4.969 4.556 0.000 0.000 0.269 200 H C 1.277 176.668 175.328 0.105 0.000 0.998 200 H CA 0.654 56.776 56.048 0.123 0.000 1.193 200 H CB 1.010 30.825 29.762 0.089 0.000 1.485 200 H HN 0.879 nan 8.280 nan 0.000 0.521 201 G N -0.543 108.378 108.800 0.202 0.000 2.336 201 G HA2 0.322 4.282 3.960 0.000 0.000 0.286 201 G HA3 0.322 4.282 3.960 0.000 0.000 0.286 201 G C -1.928 172.995 174.900 0.037 0.000 1.269 201 G CA -0.031 45.136 45.100 0.112 0.000 0.873 201 G HN 0.170 nan 8.290 nan 0.000 0.494 202 V N -0.227 119.679 119.914 -0.013 0.000 2.891 202 V HA 0.698 4.819 4.120 0.000 0.000 0.304 202 V C -1.273 174.777 176.094 -0.073 0.000 1.171 202 V CA -0.828 61.420 62.300 -0.087 0.000 0.943 202 V CB 1.704 33.481 31.823 -0.077 0.000 1.037 202 V HN 0.791 nan 8.190 nan 0.000 0.427 203 I N 5.626 126.130 120.570 -0.110 0.000 2.307 203 I HA 0.502 4.672 4.170 0.000 0.000 0.289 203 I C 0.193 176.265 176.117 -0.076 0.000 1.021 203 I CA 0.214 61.454 61.300 -0.100 0.000 1.224 203 I CB 1.558 39.470 38.000 -0.146 0.000 1.376 203 I HN 0.661 nan 8.210 nan 0.000 0.470 204 S N 4.567 120.248 115.700 -0.033 0.000 2.513 204 S HA 0.469 4.939 4.470 0.000 0.000 0.299 204 S C 0.635 175.269 174.600 0.058 0.000 1.087 204 S CA -0.679 57.536 58.200 0.025 0.000 1.012 204 S CB 1.898 65.127 63.200 0.049 0.000 1.044 204 S HN 0.341 nan 8.310 nan 0.000 0.485 205 V N 4.086 124.072 119.914 0.119 0.000 2.500 205 V HA -0.022 4.098 4.120 0.000 0.000 0.243 205 V C 2.480 178.646 176.094 0.121 0.000 1.039 205 V CA 1.873 64.236 62.300 0.105 0.000 1.053 205 V CB -0.975 30.917 31.823 0.115 0.000 0.695 205 V HN 0.949 nan 8.190 nan 0.000 0.463 206 T N 1.056 115.724 114.554 0.189 0.000 2.803 206 T HA -0.188 4.162 4.350 0.000 0.000 0.269 206 T C 1.980 176.779 174.700 0.165 0.000 1.052 206 T CA 1.587 63.803 62.100 0.192 0.000 1.136 206 T CB -0.391 68.663 68.868 0.310 0.000 0.864 206 T HN 0.541 nan 8.240 nan 0.000 0.467 207 A N 1.611 124.531 122.820 0.166 0.000 2.125 207 A HA -0.118 4.202 4.320 0.000 0.000 0.219 207 A C 2.062 179.832 177.584 0.309 0.000 1.156 207 A CA 1.519 53.670 52.037 0.190 0.000 0.671 207 A CB -0.774 18.304 19.000 0.130 0.000 0.794 207 A HN 0.540 nan 8.150 nan 0.000 0.459 208 N N -0.462 118.389 118.700 0.250 0.000 2.205 208 N HA -0.126 4.614 4.740 0.000 0.000 0.186 208 N C 1.328 176.984 175.510 0.244 0.000 1.015 208 N CA 2.034 55.261 53.050 0.295 0.000 0.862 208 N CB -0.038 38.537 38.487 0.146 0.000 0.986 208 N HN 0.542 nan 8.380 nan 0.000 0.429 209 V N -5.284 114.731 119.914 0.169 0.000 3.548 209 V HA 0.595 4.715 4.120 0.000 0.000 0.279 209 V C 0.500 176.685 176.094 0.152 0.000 1.446 209 V CA 0.207 62.556 62.300 0.081 0.000 1.023 209 V CB 0.428 32.254 31.823 0.004 0.000 0.820 209 V HN 0.084 nan 8.190 nan 0.000 0.438 210 A N 0.196 123.125 122.820 0.181 0.000 3.129 210 A HA 0.880 5.200 4.320 0.000 0.000 0.282 210 A C 1.411 179.073 177.584 0.130 0.000 0.948 210 A CA 0.459 52.579 52.037 0.140 0.000 1.027 210 A CB 0.310 19.360 19.000 0.083 0.000 1.123 210 A HN 0.722 nan 8.150 nan 0.000 0.485 211 A N 0.509 123.412 122.820 0.139 0.000 1.930 211 A HA -0.124 4.196 4.320 0.000 0.000 0.217 211 A C 2.101 179.664 177.584 -0.035 0.000 1.175 211 A CA 1.688 53.734 52.037 0.016 0.000 0.627 211 A CB -0.334 18.504 19.000 -0.269 0.000 0.815 211 A HN 0.626 nan 8.150 nan 0.000 0.443 212 R N -0.460 120.008 120.500 -0.053 0.000 2.066 212 R HA -0.141 4.199 4.340 0.000 0.000 0.232 212 R C 1.490 177.792 176.300 0.004 0.000 1.131 212 R CA 1.706 57.782 56.100 -0.039 0.000 0.955 212 R CB -0.317 29.963 30.300 -0.033 0.000 0.851 212 R HN 0.395 nan 8.270 nan 0.000 0.432 213 D N 0.125 120.541 120.400 0.027 0.000 2.123 213 D HA -0.181 4.459 4.640 0.000 0.000 0.196 213 D C 1.902 178.236 176.300 0.057 0.000 0.992 213 D CA 1.186 55.211 54.000 0.041 0.000 0.833 213 D CB -0.049 40.779 40.800 0.047 0.000 0.954 213 D HN 0.203 nan 8.370 nan 0.000 0.455 214 M N 0.413 120.054 119.600 0.068 0.000 2.117 214 M HA -0.068 4.412 4.480 0.000 0.000 0.262 214 M C 2.280 178.615 176.300 0.059 0.000 1.065 214 M CA 0.841 56.193 55.300 0.085 0.000 1.114 214 M CB -1.070 31.592 32.600 0.103 0.000 1.361 214 M HN -0.030 nan 8.290 nan 0.000 0.408 215 A N -0.434 122.407 122.820 0.035 0.000 1.877 215 A HA -0.233 4.087 4.320 0.000 0.000 0.216 215 A C 2.100 179.697 177.584 0.022 0.000 1.186 215 A CA 2.049 54.097 52.037 0.018 0.000 0.620 215 A CB -0.741 18.256 19.000 -0.005 0.000 0.822 215 A HN 0.512 nan 8.150 nan 0.000 0.443 216 Q N -0.566 119.249 119.800 0.024 0.000 2.079 216 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 216 Q C 2.038 178.063 176.000 0.041 0.000 0.974 216 Q CA 2.096 57.915 55.803 0.027 0.000 0.840 216 Q CB -0.394 28.358 28.738 0.024 0.000 0.898 216 Q HN 0.663 nan 8.270 nan 0.000 0.430 217 M N -0.966 118.668 119.600 0.056 0.000 2.117 217 M HA -0.184 4.296 4.480 0.000 0.000 0.262 217 M C 1.787 178.131 176.300 0.074 0.000 1.065 217 M CA 1.728 57.073 55.300 0.076 0.000 1.114 217 M CB -0.216 32.445 32.600 0.101 0.000 1.361 217 M HN 0.421 nan 8.290 nan 0.000 0.408 218 C N 0.371 119.711 119.300 0.066 0.000 2.435 218 C HA -0.100 4.360 4.460 0.000 0.000 0.279 218 C C 2.677 177.691 174.990 0.039 0.000 1.321 218 C CA 1.080 60.136 59.018 0.063 0.000 1.752 218 C CB -0.970 26.803 27.740 0.055 0.000 1.959 218 C HN 0.599 nan 8.230 nan 0.000 0.500 219 K N 0.687 121.101 120.400 0.024 0.000 2.025 219 K HA -0.064 4.256 4.320 0.000 0.000 0.207 219 K C 1.918 178.503 176.600 -0.024 0.000 1.049 219 K CA 1.195 57.483 56.287 0.003 0.000 0.933 219 K CB -0.227 32.278 32.500 0.008 0.000 0.714 219 K HN 0.411 nan 8.250 nan 0.000 0.438 220 L N 0.595 121.817 121.223 -0.001 0.000 2.042 220 L HA -0.209 4.132 4.340 0.000 0.000 0.210 220 L C 2.614 179.385 176.870 -0.166 0.000 1.076 220 L CA 1.362 56.191 54.840 -0.019 0.000 0.749 220 L CB -0.573 41.515 42.059 0.049 0.000 0.893 220 L HN 0.310 nan 8.230 nan 0.000 0.432 221 A N -0.050 122.726 122.820 -0.072 0.000 1.902 221 A HA -0.181 4.139 4.320 0.000 0.000 0.217 221 A C 2.505 180.006 177.584 -0.137 0.000 1.181 221 A CA 1.788 53.795 52.037 -0.050 0.000 0.623 221 A CB -0.741 18.361 19.000 0.171 0.000 0.818 221 A HN 0.410 nan 8.150 nan 0.000 0.443 222 A N -0.379 122.396 122.820 -0.075 0.000 2.015 222 A HA -0.112 4.208 4.320 0.000 0.000 0.219 222 A C 1.793 179.271 177.584 -0.177 0.000 1.163 222 A CA 1.522 53.520 52.037 -0.064 0.000 0.646 222 A CB -0.420 18.576 19.000 -0.007 0.000 0.806 222 A HN 0.640 nan 8.150 nan 0.000 0.448 223 E N -1.636 118.377 120.200 -0.311 0.000 2.481 223 E HA 0.230 4.580 4.350 0.000 0.000 0.195 223 E C 1.188 177.310 176.600 -0.797 0.000 1.047 223 E CA 0.335 56.439 56.400 -0.492 0.000 0.867 223 E CB -0.073 29.313 29.700 -0.524 0.000 0.858 223 E HN 0.732 nan 8.360 nan 0.000 0.513 224 G N 1.567 109.860 108.800 -0.846 0.000 2.157 224 G HA2 -0.223 3.737 3.960 0.000 0.000 0.239 224 G HA3 -0.223 3.737 3.960 0.000 0.000 0.239 224 G C -0.064 174.152 174.900 -1.141 0.000 0.982 224 G CA -0.115 44.333 45.100 -1.086 0.000 0.650 224 G HN 0.331 nan 8.290 nan 0.000 0.527 225 H N 0.516 119.199 119.070 -0.645 0.000 2.745 225 H HA 0.455 5.011 4.556 0.000 0.000 0.235 225 H C 1.158 176.320 175.328 -0.278 0.000 1.815 225 H CA -1.011 54.829 56.048 -0.347 0.000 1.321 225 H CB -0.659 28.998 29.762 -0.176 0.000 1.716 225 H HN 0.298 nan 8.280 nan 0.000 0.546 226 F N 0.921 120.928 119.950 0.096 0.000 2.206 226 F HA -0.055 4.472 4.527 0.000 0.000 0.298 226 F C 2.499 178.339 175.800 0.067 0.000 1.090 226 F CA 0.851 58.889 58.000 0.062 0.000 1.323 226 F CB -0.439 38.583 39.000 0.037 0.000 1.028 226 F HN 0.476 nan 8.300 nan 0.000 0.492 227 A N 0.623 123.575 122.820 0.220 0.000 1.902 227 A HA -0.171 4.149 4.320 0.000 0.000 0.217 227 A C 2.199 179.847 177.584 0.106 0.000 1.181 227 A CA 1.858 53.980 52.037 0.142 0.000 0.623 227 A CB -0.614 18.449 19.000 0.105 0.000 0.818 227 A HN 0.418 nan 8.150 nan 0.000 0.443 228 E N 0.252 120.506 120.200 0.090 0.000 2.216 228 E HA 0.048 4.398 4.350 0.000 0.000 0.192 228 E C 1.946 178.593 176.600 0.079 0.000 0.988 228 E CA 1.001 57.440 56.400 0.064 0.000 0.834 228 E CB -0.730 28.988 29.700 0.030 0.000 0.772 228 E HN 0.520 nan 8.360 nan 0.000 0.479 229 A N 2.280 125.163 122.820 0.104 0.000 1.968 229 A HA -0.105 4.215 4.320 0.000 0.000 0.217 229 A C 2.275 179.935 177.584 0.127 0.000 1.169 229 A CA 0.928 53.034 52.037 0.115 0.000 0.638 229 A CB -0.379 18.704 19.000 0.140 0.000 0.812 229 A HN 0.103 nan 8.150 nan 0.000 0.446 230 R N -0.437 120.144 120.500 0.135 0.000 2.115 230 R HA -0.064 4.276 4.340 0.000 0.000 0.230 230 R C 1.941 178.302 176.300 0.102 0.000 1.111 230 R CA 1.336 57.510 56.100 0.123 0.000 0.976 230 R CB -0.727 29.641 30.300 0.114 0.000 0.870 230 R HN 0.391 nan 8.270 nan 0.000 0.445 231 V N 1.861 121.826 119.914 0.085 0.000 2.332 231 V HA -0.244 3.876 4.120 0.000 0.000 0.248 231 V C 2.335 178.471 176.094 0.070 0.000 1.055 231 V CA 1.759 64.100 62.300 0.068 0.000 1.038 231 V CB -0.402 31.451 31.823 0.049 0.000 0.651 231 V HN 0.240 nan 8.190 nan 0.000 0.450 232 I N 0.102 120.716 120.570 0.074 0.000 2.202 232 I HA -0.252 3.918 4.170 0.000 0.000 0.242 232 I C 2.463 178.634 176.117 0.091 0.000 1.091 232 I CA 1.828 63.172 61.300 0.072 0.000 1.368 232 I CB -0.608 37.435 38.000 0.072 0.000 1.058 232 I HN 0.394 nan 8.210 nan 0.000 0.410 233 N N 0.601 119.375 118.700 0.122 0.000 2.205 233 N HA -0.242 4.498 4.740 0.000 0.000 0.186 233 N C 1.923 177.516 175.510 0.138 0.000 1.015 233 N CA 1.323 54.474 53.050 0.168 0.000 0.862 233 N CB 0.082 38.682 38.487 0.188 0.000 0.986 233 N HN 0.472 nan 8.380 nan 0.000 0.429 234 Q N 0.185 120.057 119.800 0.121 0.000 2.079 234 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 234 Q C 2.075 178.179 176.000 0.173 0.000 0.974 234 Q CA 1.089 56.969 55.803 0.128 0.000 0.840 234 Q CB 0.069 28.876 28.738 0.115 0.000 0.898 234 Q HN 0.310 nan 8.270 nan 0.000 0.430 235 R N -0.261 120.327 120.500 0.146 0.000 2.120 235 R HA -0.104 4.236 4.340 0.000 0.000 0.234 235 R C 1.534 177.941 176.300 0.178 0.000 1.123 235 R CA 0.760 56.972 56.100 0.186 0.000 0.975 235 R CB -0.008 30.330 30.300 0.064 0.000 0.866 235 R HN 0.164 nan 8.270 nan 0.000 0.446 236 L N -0.318 120.913 121.223 0.013 0.000 2.509 236 L HA 0.051 4.391 4.340 0.000 0.000 0.222 236 L C 1.950 178.581 176.870 -0.399 0.000 1.123 236 L CA 0.841 55.554 54.840 -0.212 0.000 0.856 236 L CB -0.313 41.554 42.059 -0.320 0.000 0.985 236 L HN 0.084 nan 8.230 nan 0.000 0.456 237 M N 0.686 120.207 119.600 -0.132 0.000 2.086 237 M HA -0.063 4.417 4.480 0.000 0.000 0.261 237 M C -0.692 175.588 176.300 -0.033 0.000 1.067 237 M CA 2.011 57.312 55.300 0.000 0.000 1.116 237 M CB -1.300 31.348 32.600 0.079 0.000 1.348 237 M HN -0.025 nan 8.290 nan 0.000 0.407 238 P HA -0.159 nan 4.420 nan 0.000 0.216 238 P C 1.628 178.914 177.300 -0.024 0.000 1.150 238 P CA 1.044 64.075 63.100 -0.116 0.000 0.843 238 P CB -0.157 31.384 31.700 -0.266 0.000 0.787 239 L N -1.213 119.984 121.223 -0.045 0.000 2.056 239 L HA -0.171 4.169 4.340 0.000 0.000 0.207 239 L C 2.344 179.282 176.870 0.115 0.000 1.078 239 L CA 1.962 56.806 54.840 0.006 0.000 0.749 239 L CB -1.690 40.341 42.059 -0.047 0.000 0.901 239 L HN 0.102 nan 8.230 nan 0.000 0.433 240 H N -0.514 118.625 119.070 0.115 0.000 2.390 240 H HA -0.136 4.421 4.556 0.000 0.000 0.298 240 H C 2.057 177.505 175.328 0.200 0.000 1.106 240 H CA 1.878 58.017 56.048 0.152 0.000 1.297 240 H CB -0.425 29.390 29.762 0.089 0.000 1.375 240 H HN 0.509 nan 8.280 nan 0.000 0.509 241 N N -0.029 118.822 118.700 0.253 0.000 2.197 241 N HA -0.068 4.672 4.740 0.000 0.000 0.184 241 N C 1.628 177.278 175.510 0.233 0.000 1.030 241 N CA 0.420 53.587 53.050 0.194 0.000 0.851 241 N CB 0.262 38.809 38.487 0.100 0.000 1.003 241 N HN 0.004 nan 8.380 nan 0.000 0.430 242 K N 0.613 121.106 120.400 0.155 0.000 2.432 242 K HA 0.094 4.414 4.320 0.000 0.000 0.196 242 K C 1.059 177.713 176.600 0.090 0.000 1.038 242 K CA 0.230 56.580 56.287 0.105 0.000 0.986 242 K CB -0.151 32.380 32.500 0.053 0.000 0.782 242 K HN 0.129 nan 8.250 nan 0.000 0.485 243 L N -0.215 121.073 121.223 0.109 0.000 2.549 243 L HA -0.013 4.327 4.340 0.000 0.000 0.229 243 L C 0.682 177.340 176.870 -0.355 0.000 1.158 243 L CA 1.238 56.026 54.840 -0.087 0.000 0.842 243 L CB -0.639 41.351 42.059 -0.115 0.000 0.952 243 L HN 0.006 nan 8.230 nan 0.000 0.452 244 F N -3.175 116.801 119.950 0.043 0.000 2.735 244 F HA 0.224 4.751 4.527 0.000 0.000 0.304 244 F C 1.609 177.420 175.800 0.019 0.000 1.119 244 F CA -0.146 57.874 58.000 0.032 0.000 1.280 244 F CB -0.398 38.622 39.000 0.034 0.000 0.994 244 F HN -0.261 nan 8.300 nan 0.000 0.520 245 V N -0.055 119.932 119.914 0.121 0.000 2.515 245 V HA -0.107 4.013 4.120 0.000 0.000 0.250 245 V C 0.844 176.960 176.094 0.037 0.000 1.058 245 V CA 1.860 64.200 62.300 0.066 0.000 1.064 245 V CB -0.040 31.798 31.823 0.025 0.000 0.675 245 V HN 0.275 nan 8.190 nan 0.000 0.461 246 E N -0.553 119.655 120.200 0.014 0.000 2.359 246 E HA 0.402 4.752 4.350 0.000 0.000 0.266 246 E C -2.704 173.900 176.600 0.006 0.000 0.920 246 E CA -2.462 53.940 56.400 0.003 0.000 0.788 246 E CB 1.614 31.297 29.700 -0.029 0.000 1.279 246 E HN 0.073 nan 8.360 nan 0.000 0.438 247 P HA -0.120 nan 4.420 nan 0.000 0.262 247 P C -0.712 176.571 177.300 -0.027 0.000 1.182 247 P CA 0.331 63.446 63.100 0.026 0.000 0.761 247 P CB 0.275 31.988 31.700 0.022 0.000 0.795 248 N N 4.993 123.663 118.700 -0.050 0.000 2.492 248 N HA 0.039 4.779 4.740 0.000 0.000 0.262 248 N C -1.734 173.743 175.510 -0.056 0.000 1.202 248 N CA -1.127 51.829 53.050 -0.157 0.000 0.926 248 N CB 0.593 38.914 38.487 -0.276 0.000 1.078 248 N HN 0.240 nan 8.380 nan 0.000 0.454 249 P HA 0.209 nan 4.420 nan 0.000 0.248 249 P C 1.004 178.273 177.300 -0.052 0.000 1.708 249 P CA -0.088 62.962 63.100 -0.083 0.000 1.062 249 P CB 0.033 31.704 31.700 -0.048 0.000 1.562 250 I N 1.168 121.712 120.570 -0.042 0.000 2.099 250 I HA -0.149 4.021 4.170 0.000 0.000 0.239 250 I C -0.554 175.578 176.117 0.025 0.000 1.066 250 I CA 1.619 62.915 61.300 -0.006 0.000 1.324 250 I CB -1.985 36.006 38.000 -0.014 0.000 1.037 250 I HN 0.064 nan 8.210 nan 0.000 0.401 251 P HA -0.148 nan 4.420 nan 0.000 0.217 251 P C 1.958 179.316 177.300 0.097 0.000 1.150 251 P CA 1.136 64.260 63.100 0.041 0.000 0.832 251 P CB 0.057 31.734 31.700 -0.037 0.000 0.787 252 V N -0.311 119.602 119.914 -0.001 0.000 2.591 252 V HA -0.141 3.979 4.120 0.000 0.000 0.249 252 V C 2.072 178.176 176.094 0.017 0.000 1.053 252 V CA 1.695 63.995 62.300 0.000 0.000 1.068 252 V CB -0.747 31.043 31.823 -0.056 0.000 0.689 252 V HN 0.018 nan 8.190 nan 0.000 0.462 253 K N -1.233 119.183 120.400 0.027 0.000 2.097 253 K HA -0.230 4.090 4.320 0.000 0.000 0.205 253 K C 1.840 178.462 176.600 0.037 0.000 1.050 253 K CA 1.969 58.267 56.287 0.019 0.000 0.938 253 K CB -0.322 32.193 32.500 0.026 0.000 0.718 253 K HN 0.693 nan 8.250 nan 0.000 0.442 254 W N 1.524 122.795 121.300 -0.047 0.000 2.358 254 W HA -0.200 4.460 4.660 0.000 0.000 0.303 254 W C 2.109 178.602 176.519 -0.043 0.000 1.208 254 W CA 2.048 59.368 57.345 -0.041 0.000 1.274 254 W CB -0.296 29.141 29.460 -0.037 0.000 1.138 254 W HN 0.058 nan 8.180 nan 0.000 0.515 255 A N -0.369 122.437 122.820 -0.023 0.000 1.902 255 A HA -0.247 4.073 4.320 0.000 0.000 0.217 255 A C 2.003 179.408 177.584 -0.298 0.000 1.181 255 A CA 1.956 53.874 52.037 -0.198 0.000 0.623 255 A CB -1.535 17.476 19.000 0.018 0.000 0.818 255 A HN 0.413 nan 8.150 nan 0.000 0.443 256 C N -0.696 118.485 119.300 -0.199 0.000 2.413 256 C HA -0.093 4.367 4.460 0.000 0.000 0.276 256 C C 2.724 177.556 174.990 -0.264 0.000 1.248 256 C CA 1.397 60.292 59.018 -0.206 0.000 1.742 256 C CB -0.929 26.732 27.740 -0.131 0.000 2.017 256 C HN 0.687 nan 8.230 nan 0.000 0.481 257 K N 0.810 121.026 120.400 -0.307 0.000 2.057 257 K HA -0.191 4.129 4.320 0.000 0.000 0.206 257 K C 1.973 178.324 176.600 -0.415 0.000 1.050 257 K CA 1.733 57.826 56.287 -0.323 0.000 0.935 257 K CB -0.236 32.084 32.500 -0.302 0.000 0.715 257 K HN 0.375 nan 8.250 nan 0.000 0.439 258 E N 0.425 120.225 120.200 -0.667 0.000 2.204 258 E HA -0.136 4.214 4.350 0.000 0.000 0.195 258 E C 1.505 177.885 176.600 -0.367 0.000 0.990 258 E CA 0.777 56.793 56.400 -0.641 0.000 0.821 258 E CB 0.037 29.104 29.700 -1.055 0.000 0.750 258 E HN 0.155 nan 8.360 nan 0.000 0.477 259 L N -0.934 120.094 121.223 -0.324 0.000 2.509 259 L HA 0.282 4.622 4.340 0.000 0.000 0.222 259 L C 1.619 178.363 176.870 -0.210 0.000 1.123 259 L CA 1.275 55.972 54.840 -0.238 0.000 0.856 259 L CB -0.293 41.620 42.059 -0.243 0.000 0.985 259 L HN 0.364 nan 8.230 nan 0.000 0.456 260 G N -1.042 107.631 108.800 -0.212 0.000 2.141 260 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 260 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 260 G C 1.096 175.893 174.900 -0.172 0.000 0.982 260 G CA 0.529 45.528 45.100 -0.168 0.000 0.662 260 G HN 0.363 nan 8.290 nan 0.000 0.527 261 L N -0.286 120.808 121.223 -0.216 0.000 2.313 261 L HA 0.305 4.645 4.340 0.000 0.000 0.214 261 L C 1.401 178.180 176.870 -0.152 0.000 1.119 261 L CA 1.264 55.968 54.840 -0.226 0.000 0.809 261 L CB 0.033 41.890 42.059 -0.337 0.000 0.933 261 L HN 0.522 nan 8.230 nan 0.000 0.449 262 V N -5.779 114.053 119.914 -0.137 0.000 3.007 262 V HA 0.686 4.806 4.120 0.000 0.000 0.311 262 V C 0.604 176.645 176.094 -0.088 0.000 1.120 262 V CA -0.423 61.820 62.300 -0.094 0.000 0.980 262 V CB 1.571 33.348 31.823 -0.077 0.000 1.033 262 V HN -0.081 nan 8.190 nan 0.000 0.429 263 A N 2.547 125.330 122.820 -0.061 0.000 1.897 263 A HA 0.303 4.623 4.320 0.000 0.000 0.215 263 A C 1.345 178.901 177.584 -0.047 0.000 1.181 263 A CA 1.878 53.884 52.037 -0.051 0.000 0.620 263 A CB -0.491 18.489 19.000 -0.033 0.000 0.821 263 A HN 1.795 nan 8.150 nan 0.000 0.443 264 T N -2.936 111.596 114.554 -0.037 0.000 2.901 264 T HA 0.471 4.821 4.350 0.000 0.000 0.293 264 T C -0.640 174.048 174.700 -0.020 0.000 1.084 264 T CA 0.053 62.139 62.100 -0.024 0.000 1.008 264 T CB 1.898 70.762 68.868 -0.006 0.000 1.170 264 T HN 0.180 nan 8.240 nan 0.000 0.509 265 D N 0.002 120.405 120.400 0.005 0.000 2.424 265 D HA 0.158 4.798 4.640 0.000 0.000 0.220 265 D C 0.192 176.517 176.300 0.041 0.000 1.150 265 D CA -0.286 53.733 54.000 0.031 0.000 0.831 265 D CB -0.502 40.355 40.800 0.094 0.000 0.981 265 D HN 0.509 nan 8.370 nan 0.000 0.500 266 T N 1.025 115.594 114.554 0.025 0.000 2.928 266 T HA 0.321 4.671 4.350 0.000 0.000 0.305 266 T C 0.337 175.046 174.700 0.016 0.000 1.035 266 T CA 0.108 62.221 62.100 0.021 0.000 1.145 266 T CB 0.717 69.594 68.868 0.014 0.000 0.963 266 T HN 0.066 nan 8.240 nan 0.000 0.545 267 L N 2.139 123.371 121.223 0.015 0.000 2.235 267 L HA 0.639 4.979 4.340 0.000 0.000 0.260 267 L C 0.452 177.325 176.870 0.005 0.000 1.025 267 L CA -1.168 53.676 54.840 0.008 0.000 0.836 267 L CB 1.260 43.323 42.059 0.007 0.000 1.395 267 L HN 0.402 nan 8.230 nan 0.000 0.443 268 R N 0.338 120.838 120.500 0.001 0.000 2.532 268 R HA 0.605 4.945 4.340 0.000 0.000 0.295 268 R C -1.099 175.198 176.300 -0.005 0.000 0.968 268 R CA -0.921 55.178 56.100 -0.001 0.000 0.916 268 R CB 1.218 31.517 30.300 -0.002 0.000 1.124 268 R HN 0.395 nan 8.270 nan 0.000 0.463 269 L N 3.993 125.212 121.223 -0.006 0.000 2.506 269 L HA 0.043 4.383 4.340 0.000 0.000 0.281 269 L C -0.913 175.948 176.870 -0.014 0.000 1.228 269 L CA -0.851 53.983 54.840 -0.009 0.000 0.850 269 L CB 0.302 42.356 42.059 -0.008 0.000 1.110 269 L HN 0.484 nan 8.230 nan 0.000 0.496 270 P HA 0.040 nan 4.420 nan 0.000 0.255 270 P C -0.120 177.174 177.300 -0.011 0.000 1.301 270 P CA 0.199 63.290 63.100 -0.014 0.000 0.817 270 P CB 0.360 32.050 31.700 -0.018 0.000 1.259 271 M N 1.023 120.617 119.600 -0.010 0.000 2.233 271 M HA 0.193 4.673 4.480 0.000 0.000 0.350 271 M C 0.894 177.191 176.300 -0.005 0.000 1.176 271 M CA 0.533 55.829 55.300 -0.007 0.000 1.150 271 M CB 0.549 33.145 32.600 -0.007 0.000 1.530 271 M HN -0.028 nan 8.290 nan 0.000 0.459 272 T N 0.736 115.286 114.554 -0.005 0.000 2.930 272 T HA 0.771 5.121 4.350 0.000 0.000 0.290 272 T C -2.738 171.959 174.700 -0.005 0.000 1.052 272 T CA -1.953 60.144 62.100 -0.005 0.000 1.017 272 T CB 1.388 70.251 68.868 -0.008 0.000 1.137 272 T HN 0.306 nan 8.240 nan 0.000 0.511 273 P HA 0.233 nan 4.420 nan 0.000 0.269 273 P C 0.027 177.310 177.300 -0.028 0.000 1.215 273 P CA -0.594 62.506 63.100 -0.000 0.000 0.780 273 P CB 0.278 31.981 31.700 0.005 0.000 0.898 274 I N 1.590 122.133 120.570 -0.045 0.000 2.815 274 I HA -0.016 4.154 4.170 0.000 0.000 0.291 274 I C 0.850 176.880 176.117 -0.145 0.000 1.209 274 I CA 0.236 61.464 61.300 -0.120 0.000 1.431 274 I CB 0.532 38.399 38.000 -0.222 0.000 1.351 274 I HN 0.460 nan 8.210 nan 0.000 0.585 275 T N 2.196 116.666 114.554 -0.140 0.000 2.828 275 T HA 0.117 4.467 4.350 0.000 0.000 0.290 275 T C 0.845 175.435 174.700 -0.183 0.000 1.019 275 T CA -0.616 61.407 62.100 -0.127 0.000 1.031 275 T CB 0.960 69.772 68.868 -0.093 0.000 1.001 275 T HN 0.584 nan 8.240 nan 0.000 0.531 276 D N 0.501 120.816 120.400 -0.143 0.000 2.149 276 D HA -0.102 4.538 4.640 0.000 0.000 0.198 276 D C 2.203 178.405 176.300 -0.162 0.000 0.990 276 D CA 1.493 55.402 54.000 -0.151 0.000 0.839 276 D CB -0.540 40.205 40.800 -0.091 0.000 0.948 276 D HN 0.612 nan 8.370 nan 0.000 0.460 277 S N -0.277 115.346 115.700 -0.127 0.000 2.383 277 S HA -0.069 4.401 4.470 0.000 0.000 0.227 277 S C 2.085 176.599 174.600 -0.143 0.000 1.026 277 S CA 1.642 59.776 58.200 -0.109 0.000 0.981 277 S CB -0.408 62.748 63.200 -0.074 0.000 0.818 277 S HN 0.306 nan 8.310 nan 0.000 0.472 278 G N 0.938 109.632 108.800 -0.177 0.000 2.408 278 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 278 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 278 G C 1.585 176.263 174.900 -0.370 0.000 1.150 278 G CA 0.413 45.387 45.100 -0.211 0.000 0.776 278 G HN 0.489 nan 8.290 nan 0.000 0.542 279 R N -0.088 120.084 120.500 -0.547 0.000 2.096 279 R HA -0.101 4.239 4.340 0.000 0.000 0.240 279 R C 2.791 178.775 176.300 -0.526 0.000 1.139 279 R CA 1.820 57.350 56.100 -0.950 0.000 0.952 279 R CB -0.296 29.549 30.300 -0.758 0.000 0.854 279 R HN 0.429 nan 8.270 nan 0.000 0.436 280 E N -0.595 119.447 120.200 -0.265 0.000 2.072 280 E HA -0.128 4.222 4.350 0.000 0.000 0.191 280 E C 1.798 178.357 176.600 -0.068 0.000 0.985 280 E CA 1.822 58.154 56.400 -0.114 0.000 0.801 280 E CB -0.499 29.154 29.700 -0.078 0.000 0.750 280 E HN 0.512 nan 8.360 nan 0.000 0.452 281 T N -0.022 114.479 114.554 -0.087 0.000 2.857 281 T HA -0.044 4.306 4.350 0.000 0.000 0.266 281 T C 1.882 176.578 174.700 -0.006 0.000 1.048 281 T CA 1.325 63.401 62.100 -0.040 0.000 1.139 281 T CB -0.216 68.625 68.868 -0.045 0.000 0.874 281 T HN 0.251 nan 8.240 nan 0.000 0.455 282 V N 1.115 121.017 119.914 -0.019 0.000 2.488 282 V HA -0.032 4.088 4.120 0.000 0.000 0.246 282 V C 2.568 178.779 176.094 0.194 0.000 1.046 282 V CA 1.308 63.663 62.300 0.091 0.000 1.053 282 V CB -0.511 31.396 31.823 0.140 0.000 0.679 282 V HN 0.314 nan 8.190 nan 0.000 0.458 283 R N 0.314 120.945 120.500 0.219 0.000 2.081 283 R HA -0.159 4.181 4.340 0.000 0.000 0.235 283 R C 2.302 178.689 176.300 0.144 0.000 1.131 283 R CA 1.641 57.901 56.100 0.267 0.000 0.960 283 R CB -0.401 30.072 30.300 0.288 0.000 0.856 283 R HN 0.495 nan 8.270 nan 0.000 0.436 284 A N 0.449 123.326 122.820 0.095 0.000 1.972 284 A HA -0.086 4.234 4.320 0.000 0.000 0.219 284 A C 2.249 179.890 177.584 0.094 0.000 1.169 284 A CA 1.589 53.675 52.037 0.081 0.000 0.635 284 A CB -0.509 18.523 19.000 0.053 0.000 0.810 284 A HN 0.515 nan 8.150 nan 0.000 0.446 285 A N -0.259 122.608 122.820 0.079 0.000 1.929 285 A HA 0.042 4.362 4.320 0.000 0.000 0.216 285 A C 2.110 179.751 177.584 0.096 0.000 1.176 285 A CA 1.302 53.378 52.037 0.066 0.000 0.628 285 A CB -0.530 18.494 19.000 0.041 0.000 0.816 285 A HN 0.456 nan 8.150 nan 0.000 0.444 286 L N -0.614 120.668 121.223 0.099 0.000 2.083 286 L HA -0.194 4.146 4.340 0.000 0.000 0.209 286 L C 2.549 179.463 176.870 0.073 0.000 1.083 286 L CA 1.537 56.424 54.840 0.078 0.000 0.752 286 L CB -0.359 41.743 42.059 0.072 0.000 0.899 286 L HN 0.344 nan 8.230 nan 0.000 0.433 287 K N -1.045 119.407 120.400 0.087 0.000 2.062 287 K HA -0.191 4.129 4.320 0.000 0.000 0.205 287 K C 2.070 178.717 176.600 0.077 0.000 1.051 287 K CA 1.205 57.532 56.287 0.068 0.000 0.941 287 K CB -0.246 32.293 32.500 0.065 0.000 0.719 287 K HN 0.289 nan 8.250 nan 0.000 0.440 288 H N 0.591 119.671 119.070 0.016 0.000 2.387 288 H HA -0.084 4.472 4.556 0.000 0.000 0.299 288 H C 1.645 176.975 175.328 0.004 0.000 1.099 288 H CA 1.705 57.760 56.048 0.011 0.000 1.315 288 H CB 0.112 29.881 29.762 0.011 0.000 1.380 288 H HN 0.240 nan 8.280 nan 0.000 0.513 289 A N -0.663 122.238 122.820 0.136 0.000 2.167 289 A HA 0.233 4.553 4.320 0.000 0.000 0.214 289 A C 1.918 179.516 177.584 0.024 0.000 1.151 289 A CA 0.890 52.970 52.037 0.071 0.000 0.735 289 A CB -0.593 18.441 19.000 0.057 0.000 0.802 289 A HN 0.733 nan 8.150 nan 0.000 0.467 290 G N -1.330 107.477 108.800 0.012 0.000 2.137 290 G HA2 -0.233 3.727 3.960 0.000 0.000 0.237 290 G HA3 -0.233 3.727 3.960 0.000 0.000 0.237 290 G C 0.584 175.488 174.900 0.005 0.000 1.002 290 G CA 0.485 45.584 45.100 -0.002 0.000 0.702 290 G HN 0.455 nan 8.290 nan 0.000 0.515 291 L N -1.397 119.833 121.223 0.011 0.000 2.463 291 L HA 0.469 4.809 4.340 0.000 0.000 0.219 291 L C 1.590 178.452 176.870 -0.014 0.000 1.088 291 L CA 0.413 55.253 54.840 0.001 0.000 0.849 291 L CB 0.031 42.091 42.059 0.002 0.000 1.012 291 L HN 0.263 nan 8.230 nan 0.000 0.468 292 L N 0.000 121.221 121.223 -0.004 0.000 2.949 292 L HA 0.000 4.340 4.340 0.000 0.000 0.249 292 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 292 L CB 0.000 42.059 42.059 0.000 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502