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 2aot_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRSLFSDHGK YVESFRRFLN HSTEHQCMQE FMDKKLPGII GRIGDTKSEI DATA SEQUENCE KILSIGGGAG EIDLQILSKV QAQYPGVXIN NEVVEPSAEQ IAKYKELVAK DATA SEQUENCE TSNLENVKFA WHKETSSEYQ SRMLEKKELQ KWDFIHMIQM LYYVKDIPAT DATA SEQUENCE LKFFHSLLGT NAKMLIIVVS GSSGWDKLWK KYGSRFPQDD LCQYITSDDL DATA SEQUENCE TQMLDNLGLK YECYDLLSTM DISDCFIDGN ENGDLLWDFL TETXNFNATA DATA SEQUENCE PPDLRAELGK DLQEPEFSAK KEGKVLFNNT LSFIVIEA 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.365 176.300 0.109 0.000 1.140 5 M CA 0.000 55.361 55.300 0.102 0.000 0.988 5 M CB 0.000 32.696 32.600 0.160 0.000 1.302 6 R N 1.130 121.692 120.500 0.104 0.000 2.494 6 R HA 0.669 5.008 4.340 -0.001 0.000 0.305 6 R C -0.242 176.133 176.300 0.124 0.000 0.959 6 R CA -0.718 55.443 56.100 0.102 0.000 0.864 6 R CB 1.954 32.302 30.300 0.079 0.000 1.159 6 R HN 0.637 nan 8.270 nan 0.000 0.446 7 S N 1.930 117.714 115.700 0.140 0.000 2.558 7 S HA -0.084 4.385 4.470 -0.001 0.000 0.293 7 S C 1.273 175.984 174.600 0.184 0.000 1.292 7 S CA -0.607 57.706 58.200 0.189 0.000 1.063 7 S CB 0.303 63.633 63.200 0.217 0.000 0.831 7 S HN 0.604 nan 8.310 nan 0.000 0.499 8 L N 6.363 127.682 121.223 0.159 0.000 2.187 8 L HA 0.042 4.381 4.340 -0.001 0.000 0.213 8 L C 1.515 178.437 176.870 0.086 0.000 1.100 8 L CA 1.851 56.742 54.840 0.085 0.000 0.765 8 L CB -0.907 41.145 42.059 -0.012 0.000 0.904 8 L HN 0.823 nan 8.230 nan 0.000 0.437 9 F N -0.169 119.835 119.950 0.090 0.000 2.216 9 F HA -0.108 4.418 4.527 -0.001 0.000 0.300 9 F C 2.724 178.502 175.800 -0.037 0.000 1.085 9 F CA 1.284 59.258 58.000 -0.043 0.000 1.326 9 F CB -1.111 37.829 39.000 -0.100 0.000 1.027 9 F HN 0.301 nan 8.300 nan 0.000 0.497 10 S N -0.028 115.782 115.700 0.183 0.000 2.382 10 S HA -0.063 4.406 4.470 -0.001 0.000 0.228 10 S C 1.232 175.888 174.600 0.094 0.000 1.027 10 S CA 1.534 59.800 58.200 0.110 0.000 0.991 10 S CB -1.367 61.890 63.200 0.095 0.000 0.823 10 S HN 0.398 nan 8.310 nan 0.000 0.469 11 D N -0.306 120.156 120.400 0.103 0.000 2.485 11 D HA 0.520 5.160 4.640 -0.001 0.000 0.229 11 D C 0.440 176.821 176.300 0.134 0.000 1.101 11 D CA -0.391 53.672 54.000 0.105 0.000 0.906 11 D CB -0.406 40.446 40.800 0.087 0.000 1.019 11 D HN 0.526 nan 8.370 nan 0.000 0.516 12 H N 1.574 120.669 119.070 0.041 0.000 2.357 12 H HA -0.118 4.437 4.556 -0.001 0.000 0.296 12 H C 2.566 177.968 175.328 0.122 0.000 1.108 12 H CA 3.241 59.320 56.048 0.052 0.000 1.273 12 H CB -0.130 29.634 29.762 0.003 0.000 1.367 12 H HN 0.490 nan 8.280 nan 0.000 0.498 13 G N -0.377 108.464 108.800 0.068 0.000 2.459 13 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.217 13 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.217 13 G C 1.976 176.877 174.900 0.002 0.000 1.183 13 G CA 1.968 47.075 45.100 0.012 0.000 0.776 13 G HN 0.676 nan 8.290 nan 0.000 0.552 14 K N -0.153 120.273 120.400 0.044 0.000 2.211 14 K HA -0.026 4.294 4.320 -0.001 0.000 0.203 14 K C 2.144 178.775 176.600 0.052 0.000 1.050 14 K CA 1.446 57.763 56.287 0.049 0.000 0.945 14 K CB -0.910 31.629 32.500 0.065 0.000 0.732 14 K HN 0.521 nan 8.250 nan 0.000 0.451 15 Y N 1.496 121.741 120.300 -0.090 0.000 2.070 15 Y HA -0.233 4.316 4.550 -0.001 0.000 0.279 15 Y C 2.448 178.314 175.900 -0.056 0.000 1.134 15 Y CA 2.745 60.771 58.100 -0.124 0.000 1.113 15 Y CB -0.381 37.939 38.460 -0.234 0.000 0.981 15 Y HN 0.063 nan 8.280 nan 0.000 0.487 16 V N -1.165 118.685 119.914 -0.107 0.000 2.490 16 V HA -0.108 4.011 4.120 -0.001 0.000 0.250 16 V C 2.171 178.250 176.094 -0.025 0.000 1.061 16 V CA 2.256 64.496 62.300 -0.101 0.000 1.064 16 V CB -2.052 29.692 31.823 -0.132 0.000 0.670 16 V HN 0.514 nan 8.190 nan 0.000 0.461 17 E N 1.048 121.232 120.200 -0.027 0.000 2.031 17 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 17 E C 2.218 178.813 176.600 -0.009 0.000 0.994 17 E CA 2.074 58.471 56.400 -0.005 0.000 0.800 17 E CB -1.266 28.438 29.700 0.006 0.000 0.752 17 E HN 0.728 nan 8.360 nan 0.000 0.447 18 S N -0.706 114.995 115.700 0.001 0.000 2.387 18 S HA 0.052 4.521 4.470 -0.001 0.000 0.226 18 S C 1.781 176.308 174.600 -0.121 0.000 1.026 18 S CA 0.806 59.010 58.200 0.007 0.000 0.972 18 S CB -0.381 62.900 63.200 0.134 0.000 0.814 18 S HN 0.543 nan 8.310 nan 0.000 0.477 19 F N 3.150 122.947 119.950 -0.255 0.000 2.134 19 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 19 F C 2.747 178.407 175.800 -0.233 0.000 1.097 19 F CA 1.780 59.577 58.000 -0.339 0.000 1.264 19 F CB -0.681 38.115 39.000 -0.340 0.000 1.001 19 F HN 0.144 nan 8.300 nan 0.000 0.479 20 R N 0.786 121.265 120.500 -0.035 0.000 2.083 20 R HA -0.147 4.192 4.340 -0.001 0.000 0.237 20 R C 2.096 178.294 176.300 -0.169 0.000 1.137 20 R CA 1.925 57.975 56.100 -0.083 0.000 0.951 20 R CB -1.522 28.771 30.300 -0.012 0.000 0.851 20 R HN 0.269 nan 8.270 nan 0.000 0.434 21 R N -0.427 119.995 120.500 -0.130 0.000 2.096 21 R HA -0.027 4.312 4.340 -0.001 0.000 0.235 21 R C 2.103 178.338 176.300 -0.109 0.000 1.127 21 R CA 1.373 57.443 56.100 -0.049 0.000 0.968 21 R CB -1.163 29.096 30.300 -0.068 0.000 0.861 21 R HN 0.609 nan 8.270 nan 0.000 0.440 22 F N 1.801 121.414 119.950 -0.562 0.000 2.051 22 F HA -0.151 4.375 4.527 -0.001 0.000 0.296 22 F C 2.015 177.524 175.800 -0.485 0.000 1.122 22 F CA 1.300 58.868 58.000 -0.720 0.000 1.201 22 F CB -0.714 37.322 39.000 -1.607 0.000 0.978 22 F HN -0.134 nan 8.300 nan 0.000 0.472 23 L N 0.810 121.443 121.223 -0.983 0.000 1.970 23 L HA -0.304 4.035 4.340 -0.001 0.000 0.212 23 L C 2.030 178.597 176.870 -0.505 0.000 1.071 23 L CA 2.078 56.390 54.840 -0.881 0.000 0.751 23 L CB -1.310 40.352 42.059 -0.661 0.000 0.889 23 L HN 0.374 nan 8.230 nan 0.000 0.432 24 N N -1.394 117.103 118.700 -0.338 0.000 2.609 24 N HA -0.182 4.557 4.740 -0.001 0.000 0.190 24 N C 0.888 176.145 175.510 -0.420 0.000 1.157 24 N CA 1.067 53.939 53.050 -0.296 0.000 0.918 24 N CB -0.328 38.024 38.487 -0.225 0.000 0.978 24 N HN 0.465 nan 8.380 nan 0.000 0.448 25 H N -1.956 116.964 119.070 -0.250 0.000 3.052 25 H HA 0.335 4.890 4.556 -0.001 0.000 0.257 25 H C -0.135 175.090 175.328 -0.172 0.000 1.193 25 H CA -0.105 55.839 56.048 -0.174 0.000 1.072 25 H CB 0.611 30.293 29.762 -0.133 0.000 1.685 25 H HN 0.340 nan 8.280 nan 0.000 0.630 26 S N -1.212 114.368 115.700 -0.200 0.000 2.900 26 S HA 0.342 4.811 4.470 -0.001 0.000 0.320 26 S C 0.678 175.173 174.600 -0.174 0.000 1.130 26 S CA -0.012 58.081 58.200 -0.178 0.000 0.863 26 S CB 1.573 64.585 63.200 -0.314 0.000 1.295 26 S HN 0.106 nan 8.310 nan 0.000 0.596 27 T N -2.782 111.707 114.554 -0.107 0.000 3.252 27 T HA 0.345 4.694 4.350 -0.001 0.000 0.286 27 T C 0.865 175.559 174.700 -0.011 0.000 1.013 27 T CA 0.143 62.213 62.100 -0.050 0.000 0.914 27 T CB 0.203 69.074 68.868 0.006 0.000 1.131 27 T HN 0.610 nan 8.240 nan 0.000 0.529 28 E N 2.541 122.685 120.200 -0.093 0.000 2.037 28 E HA -0.291 4.058 4.350 -0.001 0.000 0.214 28 E C 1.759 178.461 176.600 0.170 0.000 1.041 28 E CA 2.144 58.552 56.400 0.014 0.000 0.872 28 E CB -0.518 29.080 29.700 -0.170 0.000 0.785 28 E HN 0.781 nan 8.360 nan 0.000 0.476 29 H N -0.811 118.246 119.070 -0.021 0.000 2.421 29 H HA -0.112 4.444 4.556 -0.001 0.000 0.298 29 H C 2.278 177.638 175.328 0.053 0.000 1.087 29 H CA 1.034 57.103 56.048 0.036 0.000 1.330 29 H CB 0.126 29.897 29.762 0.015 0.000 1.388 29 H HN 0.386 nan 8.280 nan 0.000 0.526 30 Q N 0.509 120.393 119.800 0.140 0.000 2.079 30 Q HA -0.168 4.171 4.340 -0.001 0.000 0.200 30 Q C 2.634 178.704 176.000 0.116 0.000 0.974 30 Q CA 1.489 57.347 55.803 0.092 0.000 0.840 30 Q CB -0.280 28.485 28.738 0.046 0.000 0.898 30 Q HN 0.443 nan 8.270 nan 0.000 0.430 31 C N 0.281 119.669 119.300 0.146 0.000 2.413 31 C HA -0.135 4.324 4.460 -0.001 0.000 0.276 31 C C 2.637 177.791 174.990 0.274 0.000 1.236 31 C CA 1.172 60.311 59.018 0.202 0.000 1.735 31 C CB -0.904 26.975 27.740 0.233 0.000 2.031 31 C HN 0.720 nan 8.230 nan 0.000 0.474 32 M N 0.031 119.806 119.600 0.292 0.000 2.086 32 M HA -0.182 4.297 4.480 -0.001 0.000 0.261 32 M C 2.341 178.777 176.300 0.227 0.000 1.067 32 M CA 2.314 57.811 55.300 0.328 0.000 1.116 32 M CB -0.467 32.264 32.600 0.218 0.000 1.348 32 M HN 0.482 nan 8.290 nan 0.000 0.407 33 Q N 0.630 120.508 119.800 0.131 0.000 2.096 33 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 33 Q C 1.709 177.752 176.000 0.072 0.000 0.982 33 Q CA 2.175 58.025 55.803 0.078 0.000 0.850 33 Q CB -0.241 28.528 28.738 0.051 0.000 0.901 33 Q HN 0.558 nan 8.270 nan 0.000 0.422 34 E N -1.286 118.967 120.200 0.087 0.000 2.077 34 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 34 E C 1.728 178.341 176.600 0.021 0.000 0.989 34 E CA 1.175 57.607 56.400 0.053 0.000 0.800 34 E CB -0.325 29.420 29.700 0.075 0.000 0.746 34 E HN 0.486 nan 8.360 nan 0.000 0.452 35 F N 0.715 120.602 119.950 -0.106 0.000 2.134 35 F HA -0.220 4.306 4.527 -0.002 0.000 0.299 35 F C 2.113 177.819 175.800 -0.156 0.000 1.097 35 F CA 1.322 59.169 58.000 -0.255 0.000 1.264 35 F CB -0.059 38.551 39.000 -0.650 0.000 1.001 35 F HN 0.071 nan 8.300 nan 0.000 0.479 36 M N 0.214 119.836 119.600 0.036 0.000 2.117 36 M HA -0.184 4.295 4.480 -0.001 0.000 0.262 36 M C 1.808 178.028 176.300 -0.133 0.000 1.065 36 M CA 1.415 56.696 55.300 -0.031 0.000 1.114 36 M CB -1.398 31.245 32.600 0.072 0.000 1.361 36 M HN 0.129 nan 8.290 nan 0.000 0.408 37 D N 0.415 120.755 120.400 -0.099 0.000 2.117 37 D HA -0.097 4.542 4.640 -0.001 0.000 0.198 37 D C 1.967 178.174 176.300 -0.153 0.000 0.982 37 D CA 1.169 55.109 54.000 -0.101 0.000 0.828 37 D CB 0.042 40.806 40.800 -0.059 0.000 0.967 37 D HN 0.424 nan 8.370 nan 0.000 0.464 38 K N -0.169 120.106 120.400 -0.210 0.000 2.276 38 K HA 0.111 4.430 4.320 -0.001 0.000 0.198 38 K C 1.806 178.189 176.600 -0.361 0.000 1.052 38 K CA 0.367 56.510 56.287 -0.240 0.000 0.984 38 K CB 0.664 33.050 32.500 -0.190 0.000 0.836 38 K HN -0.109 nan 8.250 nan 0.000 0.490 39 K N 0.531 120.568 120.400 -0.605 0.000 2.329 39 K HA 0.110 4.430 4.320 -0.001 0.000 0.198 39 K C 1.998 178.227 176.600 -0.620 0.000 1.085 39 K CA 0.170 55.996 56.287 -0.768 0.000 0.961 39 K CB -0.160 31.486 32.500 -1.423 0.000 0.971 39 K HN -0.029 nan 8.250 nan 0.000 0.502 40 L N 2.693 123.556 121.223 -0.600 0.000 2.012 40 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 40 L C -1.133 175.615 176.870 -0.203 0.000 1.073 40 L CA 1.963 56.631 54.840 -0.286 0.000 0.748 40 L CB -1.230 40.739 42.059 -0.150 0.000 0.891 40 L HN 0.020 nan 8.230 nan 0.000 0.431 41 P HA -0.182 nan 4.420 nan 0.000 0.217 41 P C 1.566 178.785 177.300 -0.136 0.000 1.158 41 P CA 2.071 65.080 63.100 -0.152 0.000 0.887 41 P CB -0.424 31.189 31.700 -0.146 0.000 0.792 42 G N -0.870 107.842 108.800 -0.146 0.000 2.408 42 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 42 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 42 G C 1.518 176.376 174.900 -0.069 0.000 1.150 42 G CA 0.481 45.516 45.100 -0.109 0.000 0.776 42 G HN 0.241 nan 8.290 nan 0.000 0.542 43 I N 0.978 121.506 120.570 -0.071 0.000 2.252 43 I HA -0.113 4.056 4.170 -0.001 0.000 0.245 43 I C 2.266 178.380 176.117 -0.005 0.000 1.102 43 I CA 1.004 62.308 61.300 0.008 0.000 1.385 43 I CB -0.108 37.941 38.000 0.080 0.000 1.064 43 I HN 0.295 nan 8.210 nan 0.000 0.414 44 I N -1.595 118.919 120.570 -0.095 0.000 3.883 44 I HA 0.285 4.454 4.170 -0.001 0.000 0.326 44 I C 1.994 178.120 176.117 0.015 0.000 1.283 44 I CA 0.208 61.435 61.300 -0.122 0.000 1.161 44 I CB -1.009 36.809 38.000 -0.303 0.000 1.012 44 I HN -0.059 nan 8.210 nan 0.000 0.421 45 G N 1.392 110.187 108.800 -0.009 0.000 2.516 45 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.221 45 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.221 45 G C 1.649 176.597 174.900 0.080 0.000 1.107 45 G CA 0.534 45.627 45.100 -0.013 0.000 0.747 45 G HN 0.521 nan 8.290 nan 0.000 0.567 46 R N -0.662 119.925 120.500 0.144 0.000 2.538 46 R HA 0.211 4.550 4.340 -0.001 0.000 0.372 46 R C 1.979 178.373 176.300 0.158 0.000 0.950 46 R CA 0.071 56.283 56.100 0.187 0.000 1.168 46 R CB 0.145 30.504 30.300 0.097 0.000 1.542 46 R HN 0.552 nan 8.270 nan 0.000 0.536 47 I N -2.923 117.722 120.570 0.125 0.000 2.756 47 I HA 0.088 4.257 4.170 -0.001 0.000 0.262 47 I C 1.373 177.398 176.117 -0.153 0.000 1.225 47 I CA 1.543 62.856 61.300 0.021 0.000 1.472 47 I CB -0.009 38.014 38.000 0.039 0.000 1.094 47 I HN -0.025 nan 8.210 nan 0.000 0.454 48 G N 0.300 108.842 108.800 -0.431 0.000 3.126 48 G HA2 0.073 4.033 3.960 -0.001 0.000 0.224 48 G HA3 0.073 4.033 3.960 -0.001 0.000 0.224 48 G C -0.151 174.513 174.900 -0.392 0.000 1.142 48 G CA -0.254 44.312 45.100 -0.890 0.000 0.759 48 G HN 0.254 nan 8.290 nan 0.000 0.550 49 D N 1.461 121.845 120.400 -0.027 0.000 2.493 49 D HA 0.270 4.910 4.640 -0.001 0.000 0.240 49 D C 1.604 177.904 176.300 -0.001 0.000 1.142 49 D CA 1.652 55.698 54.000 0.077 0.000 0.872 49 D CB 0.691 41.550 40.800 0.099 0.000 1.173 49 D HN 0.342 nan 8.370 nan 0.000 0.467 50 T N -1.439 113.121 114.554 0.011 0.000 6.974 50 T HA -0.284 4.065 4.350 -0.001 0.000 0.287 50 T C 0.132 174.811 174.700 -0.036 0.000 2.146 50 T CA 1.169 63.263 62.100 -0.009 0.000 3.451 50 T CB -1.906 66.955 68.868 -0.011 0.000 1.630 50 T HN 0.528 nan 8.240 nan 0.000 1.173 51 K N 1.322 121.680 120.400 -0.070 0.000 2.164 51 K HA 0.673 4.993 4.320 -0.001 0.000 0.258 51 K C 1.087 177.635 176.600 -0.086 0.000 0.951 51 K CA -0.170 56.061 56.287 -0.093 0.000 0.844 51 K CB 1.674 34.092 32.500 -0.137 0.000 1.099 51 K HN 0.266 nan 8.250 nan 0.000 0.435 52 S N 0.564 116.221 115.700 -0.070 0.000 2.556 52 S HA 0.042 4.511 4.470 -0.001 0.000 0.216 52 S C 0.170 174.730 174.600 -0.067 0.000 0.970 52 S CA -0.216 57.952 58.200 -0.054 0.000 0.912 52 S CB -0.073 63.103 63.200 -0.039 0.000 0.790 52 S HN 0.681 nan 8.310 nan 0.000 0.504 53 E N 0.324 120.467 120.200 -0.095 0.000 2.335 53 E HA 0.508 4.857 4.350 -0.001 0.000 0.280 53 E C -1.846 174.676 176.600 -0.130 0.000 0.918 53 E CA -0.728 55.612 56.400 -0.100 0.000 0.765 53 E CB 1.556 31.198 29.700 -0.096 0.000 1.218 53 E HN 0.307 nan 8.360 nan 0.000 0.425 54 I N 3.914 124.411 120.570 -0.122 0.000 2.362 54 I HA 0.325 4.494 4.170 -0.001 0.000 0.289 54 I C -0.413 175.674 176.117 -0.051 0.000 0.994 54 I CA -0.720 60.510 61.300 -0.118 0.000 1.158 54 I CB 1.550 39.458 38.000 -0.154 0.000 1.315 54 I HN 0.254 nan 8.210 nan 0.000 0.451 55 K N 7.511 127.895 120.400 -0.025 0.000 2.253 55 K HA 0.615 4.934 4.320 -0.001 0.000 0.277 55 K C -0.851 175.976 176.600 0.379 0.000 1.053 55 K CA -0.364 55.962 56.287 0.065 0.000 0.892 55 K CB 1.637 33.966 32.500 -0.286 0.000 1.102 55 K HN 0.490 nan 8.250 nan 0.000 0.469 56 I N 4.092 124.913 120.570 0.418 0.000 2.406 56 I HA 0.239 4.409 4.170 -0.001 0.000 0.290 56 I C -1.018 175.173 176.117 0.124 0.000 0.999 56 I CA -1.168 60.333 61.300 0.335 0.000 1.124 56 I CB 1.509 39.659 38.000 0.249 0.000 1.289 56 I HN 0.319 nan 8.210 nan 0.000 0.441 57 L N 6.304 127.394 121.223 -0.223 0.000 2.316 57 L HA 0.436 4.775 4.340 -0.001 0.000 0.280 57 L C -0.186 176.240 176.870 -0.740 0.000 1.006 57 L CA 0.115 54.511 54.840 -0.740 0.000 0.836 57 L CB 1.564 42.855 42.059 -1.281 0.000 1.221 57 L HN 0.534 nan 8.230 nan 0.000 0.418 58 S N 6.477 121.790 115.700 -0.646 0.000 2.410 58 S HA 0.585 5.054 4.470 -0.001 0.000 0.304 58 S C -0.370 173.968 174.600 -0.438 0.000 1.095 58 S CA -0.745 57.048 58.200 -0.679 0.000 1.089 58 S CB 0.010 63.104 63.200 -0.177 0.000 0.968 58 S HN 0.470 nan 8.310 nan 0.000 0.480 59 I N 4.445 124.752 120.570 -0.440 0.000 2.321 59 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 59 I C 1.367 177.413 176.117 -0.118 0.000 0.998 59 I CA 0.024 61.120 61.300 -0.340 0.000 1.227 59 I CB 0.167 37.854 38.000 -0.522 0.000 1.368 59 I HN 0.979 nan 8.210 nan 0.000 0.466 60 G N 4.766 113.548 108.800 -0.031 0.000 2.246 60 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.273 60 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.273 60 G C 1.055 176.048 174.900 0.155 0.000 1.055 60 G CA 0.332 45.479 45.100 0.079 0.000 0.851 60 G HN 0.980 nan 8.290 nan 0.000 0.500 61 G N -0.386 108.531 108.800 0.195 0.000 2.501 61 G HA2 0.358 4.317 3.960 -0.001 0.000 0.220 61 G HA3 0.358 4.317 3.960 -0.001 0.000 0.220 61 G C 1.985 177.085 174.900 0.333 0.000 1.114 61 G CA 1.572 46.873 45.100 0.335 0.000 0.757 61 G HN 2.221 nan 8.290 nan 0.000 0.559 62 G N -0.076 108.903 108.800 0.297 0.000 2.583 62 G HA2 0.013 3.972 3.960 -0.001 0.000 0.292 62 G HA3 0.013 3.972 3.960 -0.001 0.000 0.292 62 G C 1.272 176.334 174.900 0.270 0.000 1.203 62 G CA 1.395 46.640 45.100 0.242 0.000 0.987 62 G HN 1.334 nan 8.290 nan 0.000 0.554 63 A N 0.309 123.218 122.820 0.149 0.000 2.251 63 A HA 0.563 4.883 4.320 -0.001 0.000 0.209 63 A C 2.610 180.090 177.584 -0.173 0.000 1.187 63 A CA 1.743 53.829 52.037 0.082 0.000 0.823 63 A CB -0.778 18.274 19.000 0.086 0.000 0.846 63 A HN 2.923 nan 8.150 nan 0.000 0.486 64 G N -2.276 106.245 108.800 -0.464 0.000 2.179 64 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 64 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 64 G C 0.987 175.643 174.900 -0.407 0.000 0.977 64 G CA 1.511 45.959 45.100 -1.087 0.000 0.641 64 G HN 1.071 nan 8.290 nan 0.000 0.533 65 E N 0.741 120.844 120.200 -0.162 0.000 2.038 65 E HA -0.037 4.313 4.350 -0.001 0.000 0.195 65 E C 2.409 178.950 176.600 -0.098 0.000 1.000 65 E CA 1.771 58.124 56.400 -0.079 0.000 0.803 65 E CB -0.404 29.303 29.700 0.012 0.000 0.750 65 E HN 0.586 nan 8.360 nan 0.000 0.448 66 I N 2.011 122.500 120.570 -0.133 0.000 2.226 66 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 66 I C 1.929 178.023 176.117 -0.038 0.000 1.100 66 I CA 1.756 62.987 61.300 -0.115 0.000 1.374 66 I CB -1.332 36.596 38.000 -0.119 0.000 1.057 66 I HN 0.235 nan 8.210 nan 0.000 0.413 67 D N 0.872 121.274 120.400 0.004 0.000 2.149 67 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 67 D C 2.386 178.783 176.300 0.161 0.000 0.990 67 D CA 0.992 55.076 54.000 0.140 0.000 0.839 67 D CB -0.253 40.730 40.800 0.304 0.000 0.948 67 D HN 0.288 nan 8.370 nan 0.000 0.460 68 L N 0.258 121.545 121.223 0.108 0.000 2.217 68 L HA -0.100 4.239 4.340 -0.001 0.000 0.211 68 L C 2.252 179.178 176.870 0.094 0.000 1.107 68 L CA 0.698 55.627 54.840 0.149 0.000 0.783 68 L CB -0.347 41.785 42.059 0.121 0.000 0.919 68 L HN 0.018 nan 8.230 nan 0.000 0.442 69 Q N 0.290 120.119 119.800 0.048 0.000 2.079 69 Q HA -0.091 4.248 4.340 -0.001 0.000 0.200 69 Q C 2.329 178.353 176.000 0.041 0.000 0.974 69 Q CA 1.390 57.213 55.803 0.033 0.000 0.840 69 Q CB -0.148 28.596 28.738 0.010 0.000 0.898 69 Q HN 0.530 nan 8.270 nan 0.000 0.430 70 I N 0.583 121.184 120.570 0.053 0.000 2.163 70 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 70 I C 2.282 178.435 176.117 0.060 0.000 1.085 70 I CA 0.997 62.333 61.300 0.060 0.000 1.347 70 I CB -0.322 37.738 38.000 0.100 0.000 1.044 70 I HN 0.137 nan 8.210 nan 0.000 0.408 71 L N 0.387 121.671 121.223 0.102 0.000 2.042 71 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 71 L C 2.852 179.760 176.870 0.063 0.000 1.076 71 L CA 1.814 56.709 54.840 0.090 0.000 0.749 71 L CB -0.718 41.418 42.059 0.128 0.000 0.893 71 L HN 0.406 nan 8.230 nan 0.000 0.432 72 S N -0.391 115.346 115.700 0.061 0.000 2.370 72 S HA -0.191 4.278 4.470 -0.001 0.000 0.226 72 S C 2.019 176.628 174.600 0.016 0.000 1.033 72 S CA 0.863 59.087 58.200 0.041 0.000 1.011 72 S CB -0.235 62.986 63.200 0.036 0.000 0.852 72 S HN 0.274 nan 8.310 nan 0.000 0.457 73 K N 1.184 121.583 120.400 -0.001 0.000 2.097 73 K HA 0.144 4.463 4.320 -0.001 0.000 0.205 73 K C 2.293 178.879 176.600 -0.024 0.000 1.050 73 K CA 1.046 57.314 56.287 -0.031 0.000 0.938 73 K CB -1.255 31.209 32.500 -0.059 0.000 0.718 73 K HN 0.420 nan 8.250 nan 0.000 0.442 74 V N 1.937 121.850 119.914 -0.001 0.000 2.358 74 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 74 V C 2.444 178.599 176.094 0.102 0.000 1.047 74 V CA 1.583 63.916 62.300 0.054 0.000 1.035 74 V CB -0.486 31.358 31.823 0.035 0.000 0.658 74 V HN 0.354 nan 8.190 nan 0.000 0.452 75 Q N -0.146 119.691 119.800 0.062 0.000 2.124 75 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 75 Q C 2.419 178.439 176.000 0.033 0.000 0.977 75 Q CA 1.719 57.559 55.803 0.061 0.000 0.850 75 Q CB -0.392 28.374 28.738 0.047 0.000 0.901 75 Q HN 0.676 nan 8.270 nan 0.000 0.429 76 A N 0.677 123.497 122.820 0.001 0.000 1.933 76 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 76 A C 1.992 179.523 177.584 -0.089 0.000 1.175 76 A CA 1.620 53.635 52.037 -0.036 0.000 0.628 76 A CB -0.363 18.611 19.000 -0.043 0.000 0.814 76 A HN 0.245 nan 8.150 nan 0.000 0.444 77 Q N -1.667 118.058 119.800 -0.124 0.000 2.187 77 Q HA -0.020 4.319 4.340 -0.001 0.000 0.199 77 Q C -0.421 175.240 176.000 -0.565 0.000 0.957 77 Q CA 1.184 56.786 55.803 -0.335 0.000 0.857 77 Q CB -0.131 28.396 28.738 -0.352 0.000 0.929 77 Q HN 0.700 nan 8.270 nan 0.000 0.453 78 Y N 1.019 121.298 120.300 -0.034 0.000 2.470 78 Y HA 0.369 4.918 4.550 -0.001 0.000 0.352 78 Y C -2.196 173.692 175.900 -0.020 0.000 0.967 78 Y CA -2.791 55.292 58.100 -0.027 0.000 1.121 78 Y CB 0.834 39.277 38.460 -0.029 0.000 1.149 78 Y HN 0.101 nan 8.280 nan 0.000 0.641 79 P HA 0.055 nan 4.420 nan 0.000 0.266 79 P C 1.044 178.376 177.300 0.054 0.000 1.195 79 P CA 1.493 64.618 63.100 0.042 0.000 0.768 79 P CB 1.425 33.130 31.700 0.008 0.000 0.838 80 G N 1.050 109.877 108.800 0.044 0.000 2.234 80 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 80 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 80 G C 0.190 175.112 174.900 0.035 0.000 0.987 80 G CA 0.226 45.347 45.100 0.036 0.000 0.625 80 G HN 0.543 nan 8.290 nan 0.000 0.532 84 N N 3.998 122.647 118.700 -0.086 0.000 2.501 84 N HA 0.316 5.056 4.740 -0.001 0.000 0.245 84 N C -1.134 174.353 175.510 -0.039 0.000 0.974 84 N CA -0.339 52.664 53.050 -0.079 0.000 0.941 84 N CB 0.968 39.431 38.487 -0.039 0.000 1.122 84 N HN 0.608 nan 8.380 nan 0.000 0.507 85 N N 2.114 120.680 118.700 -0.223 0.000 2.558 85 N HA 0.182 4.921 4.740 -0.001 0.000 0.242 85 N C -1.267 174.094 175.510 -0.249 0.000 0.979 85 N CA -0.405 52.509 53.050 -0.228 0.000 0.931 85 N CB 0.673 38.868 38.487 -0.487 0.000 1.122 85 N HN 0.413 nan 8.380 nan 0.000 0.508 86 E N 1.621 121.753 120.200 -0.112 0.000 2.191 86 E HA 0.386 4.736 4.350 -0.001 0.000 0.278 86 E C -0.787 175.620 176.600 -0.321 0.000 0.972 86 E CA -0.916 55.368 56.400 -0.194 0.000 0.804 86 E CB 2.178 31.936 29.700 0.097 0.000 1.110 86 E HN 0.191 nan 8.360 nan 0.000 0.394 87 V N 2.815 122.494 119.914 -0.392 0.000 2.540 87 V HA 0.267 4.386 4.120 -0.001 0.000 0.302 87 V C -0.350 175.644 176.094 -0.167 0.000 1.035 87 V CA -0.868 61.261 62.300 -0.286 0.000 0.873 87 V CB 1.946 33.571 31.823 -0.330 0.000 0.992 87 V HN 0.402 nan 8.190 nan 0.000 0.428 88 V N 3.829 123.652 119.914 -0.153 0.000 2.313 88 V HA 0.618 4.737 4.120 -0.001 0.000 0.278 88 V C -0.465 175.629 176.094 -0.000 0.000 1.017 88 V CA -0.282 61.969 62.300 -0.082 0.000 0.823 88 V CB 1.267 32.931 31.823 -0.266 0.000 1.010 88 V HN 0.971 nan 8.190 nan 0.000 0.443 89 E N 8.132 128.377 120.200 0.075 0.000 2.294 89 E HA 0.453 4.802 4.350 -0.001 0.000 0.272 89 E C -2.373 174.277 176.600 0.082 0.000 0.896 89 E CA -1.632 54.825 56.400 0.096 0.000 0.802 89 E CB 2.702 32.499 29.700 0.162 0.000 1.267 89 E HN 0.279 nan 8.360 nan 0.000 0.406 90 P HA 0.013 nan 4.420 nan 0.000 0.236 90 P C 0.132 177.438 177.300 0.010 0.000 1.177 90 P CA 0.069 63.189 63.100 0.033 0.000 0.773 90 P CB 0.522 32.232 31.700 0.017 0.000 0.878 91 S N -0.275 115.431 115.700 0.010 0.000 2.439 91 S HA 0.475 4.944 4.470 -0.001 0.000 0.282 91 S C 1.444 176.041 174.600 -0.006 0.000 1.170 91 S CA -0.217 57.976 58.200 -0.012 0.000 1.054 91 S CB 0.403 63.596 63.200 -0.012 0.000 0.956 91 S HN 0.092 nan 8.310 nan 0.000 0.490 92 A N 4.694 127.498 122.820 -0.027 0.000 1.933 92 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 92 A C 1.963 179.521 177.584 -0.043 0.000 1.175 92 A CA 1.490 53.504 52.037 -0.038 0.000 0.628 92 A CB -0.635 18.339 19.000 -0.043 0.000 0.814 92 A HN 0.911 nan 8.150 nan 0.000 0.444 93 E N -0.677 119.502 120.200 -0.034 0.000 2.077 93 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 93 E C 2.303 178.907 176.600 0.007 0.000 0.989 93 E CA 1.206 57.596 56.400 -0.016 0.000 0.800 93 E CB -0.069 29.627 29.700 -0.006 0.000 0.746 93 E HN 0.566 nan 8.360 nan 0.000 0.452 94 Q N 0.161 119.978 119.800 0.028 0.000 2.046 94 Q HA -0.124 4.215 4.340 -0.001 0.000 0.200 94 Q C 2.336 178.386 176.000 0.082 0.000 0.975 94 Q CA 0.936 56.784 55.803 0.076 0.000 0.836 94 Q CB -0.191 28.609 28.738 0.103 0.000 0.896 94 Q HN 0.401 nan 8.270 nan 0.000 0.428 95 I N 0.834 121.413 120.570 0.015 0.000 2.208 95 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 95 I C 2.371 178.338 176.117 -0.250 0.000 1.097 95 I CA 1.059 62.278 61.300 -0.136 0.000 1.363 95 I CB -0.400 37.487 38.000 -0.189 0.000 1.051 95 I HN 0.083 nan 8.210 nan 0.000 0.413 96 A N 0.760 123.485 122.820 -0.157 0.000 1.908 96 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 96 A C 2.317 179.840 177.584 -0.101 0.000 1.181 96 A CA 1.774 53.720 52.037 -0.153 0.000 0.627 96 A CB -0.462 18.484 19.000 -0.091 0.000 0.818 96 A HN 0.335 nan 8.150 nan 0.000 0.445 97 K N -1.903 118.482 120.400 -0.024 0.000 2.057 97 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 97 K C 1.978 178.612 176.600 0.057 0.000 1.050 97 K CA 1.548 57.845 56.287 0.017 0.000 0.935 97 K CB -0.344 32.184 32.500 0.047 0.000 0.715 97 K HN 0.685 nan 8.250 nan 0.000 0.439 98 Y N 1.953 122.213 120.300 -0.066 0.000 2.145 98 Y HA -0.269 4.280 4.550 -0.001 0.000 0.286 98 Y C 2.031 177.862 175.900 -0.115 0.000 1.145 98 Y CA 1.346 59.446 58.100 -0.000 0.000 1.148 98 Y CB 0.237 38.780 38.460 0.140 0.000 0.981 98 Y HN -0.033 nan 8.280 nan 0.000 0.507 99 K N 0.134 120.435 120.400 -0.164 0.000 2.057 99 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 99 K C 1.807 178.328 176.600 -0.131 0.000 1.049 99 K CA 1.850 57.918 56.287 -0.365 0.000 0.931 99 K CB -0.183 31.949 32.500 -0.615 0.000 0.714 99 K HN 0.493 nan 8.250 nan 0.000 0.440 100 E N 0.800 120.950 120.200 -0.084 0.000 2.077 100 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 100 E C 1.992 178.586 176.600 -0.009 0.000 0.989 100 E CA 0.818 57.193 56.400 -0.042 0.000 0.800 100 E CB -0.076 29.606 29.700 -0.030 0.000 0.746 100 E HN 0.093 nan 8.360 nan 0.000 0.452 101 L N 0.720 121.951 121.223 0.014 0.000 2.017 101 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 101 L C 2.218 179.102 176.870 0.023 0.000 1.073 101 L CA 1.422 56.274 54.840 0.020 0.000 0.745 101 L CB -0.401 41.664 42.059 0.010 0.000 0.894 101 L HN -0.055 nan 8.230 nan 0.000 0.432 102 V N 0.216 120.146 119.914 0.027 0.000 2.343 102 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 102 V C 2.812 178.908 176.094 0.003 0.000 1.051 102 V CA 1.600 63.884 62.300 -0.027 0.000 1.036 102 V CB -1.369 30.352 31.823 -0.171 0.000 0.654 102 V HN 0.620 nan 8.190 nan 0.000 0.451 103 A N 0.907 123.727 122.820 0.000 0.000 2.024 103 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 103 A C 2.046 179.642 177.584 0.021 0.000 1.164 103 A CA 2.032 54.075 52.037 0.010 0.000 0.643 103 A CB -0.361 18.634 19.000 -0.008 0.000 0.806 103 A HN 0.776 nan 8.150 nan 0.000 0.451 104 K N -1.355 119.057 120.400 0.020 0.000 2.399 104 K HA 0.206 4.525 4.320 -0.001 0.000 0.204 104 K C -0.531 176.089 176.600 0.033 0.000 1.023 104 K CA 0.064 56.365 56.287 0.024 0.000 1.127 104 K CB 0.233 32.744 32.500 0.017 0.000 0.856 104 K HN 0.100 nan 8.250 nan 0.000 0.514 105 T N 1.737 116.317 114.554 0.044 0.000 2.795 105 T HA 0.240 4.589 4.350 -0.001 0.000 0.282 105 T C -0.141 174.601 174.700 0.069 0.000 0.980 105 T CA -0.719 61.416 62.100 0.057 0.000 1.012 105 T CB 1.587 70.499 68.868 0.072 0.000 0.936 105 T HN 0.351 nan 8.240 nan 0.000 0.457 106 S N 2.817 118.555 115.700 0.062 0.000 2.707 106 S HA 0.498 4.968 4.470 -0.001 0.000 0.276 106 S C 0.596 175.241 174.600 0.075 0.000 1.179 106 S CA -0.748 57.491 58.200 0.064 0.000 0.992 106 S CB 0.360 63.588 63.200 0.047 0.000 1.030 106 S HN 0.745 nan 8.310 nan 0.000 0.554 107 N N -0.859 117.883 118.700 0.071 0.000 2.776 107 N HA -0.134 4.606 4.740 -0.001 0.000 0.249 107 N C -0.363 175.206 175.510 0.098 0.000 1.111 107 N CA 0.711 53.804 53.050 0.072 0.000 0.711 107 N CB -1.820 36.703 38.487 0.060 0.000 1.065 107 N HN 0.735 nan 8.380 nan 0.000 0.556 108 L N -0.853 120.445 121.223 0.124 0.000 3.069 108 L HA 0.241 4.580 4.340 -0.001 0.000 0.271 108 L C 2.022 178.987 176.870 0.158 0.000 1.201 108 L CA 0.649 55.596 54.840 0.179 0.000 1.015 108 L CB 0.108 42.334 42.059 0.278 0.000 1.371 108 L HN 0.254 nan 8.230 nan 0.000 0.574 109 E N 0.620 120.886 120.200 0.109 0.000 2.118 109 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 109 E C 1.474 178.119 176.600 0.074 0.000 0.992 109 E CA 1.705 58.159 56.400 0.090 0.000 0.804 109 E CB -0.487 29.252 29.700 0.066 0.000 0.741 109 E HN 0.465 nan 8.360 nan 0.000 0.458 110 N N -0.298 118.438 118.700 0.060 0.000 2.461 110 N HA 0.082 4.821 4.740 -0.001 0.000 0.188 110 N C -0.398 175.118 175.510 0.010 0.000 1.134 110 N CA 0.237 53.307 53.050 0.034 0.000 0.878 110 N CB 0.862 39.366 38.487 0.029 0.000 0.972 110 N HN 0.321 nan 8.380 nan 0.000 0.456 111 V N 0.654 120.580 119.914 0.020 0.000 2.513 111 V HA 0.597 4.716 4.120 -0.001 0.000 0.299 111 V C 0.423 176.470 176.094 -0.079 0.000 1.035 111 V CA -0.983 61.264 62.300 -0.088 0.000 0.889 111 V CB 1.285 33.014 31.823 -0.157 0.000 0.988 111 V HN 0.132 nan 8.190 nan 0.000 0.440 112 K N 3.708 123.997 120.400 -0.186 0.000 2.206 112 K HA 0.811 5.130 4.320 -0.001 0.000 0.264 112 K C -1.211 175.213 176.600 -0.293 0.000 0.967 112 K CA -0.387 55.842 56.287 -0.096 0.000 0.844 112 K CB 1.150 33.618 32.500 -0.054 0.000 1.099 112 K HN 0.490 nan 8.250 nan 0.000 0.441 113 F N 0.659 120.500 119.950 -0.182 0.000 2.492 113 F HA 0.733 5.259 4.527 -0.001 0.000 0.327 113 F C 0.587 176.038 175.800 -0.582 0.000 1.079 113 F CA -0.834 56.853 58.000 -0.521 0.000 0.967 113 F CB 2.746 41.241 39.000 -0.842 0.000 1.169 113 F HN 0.656 nan 8.300 nan 0.000 0.472 114 A N 3.096 125.565 122.820 -0.584 0.000 2.408 114 A HA 0.609 4.928 4.320 -0.001 0.000 0.295 114 A C -1.887 175.271 177.584 -0.712 0.000 1.040 114 A CA -0.594 51.192 52.037 -0.418 0.000 0.707 114 A CB 1.042 19.932 19.000 -0.183 0.000 1.235 114 A HN 0.755 nan 8.150 nan 0.000 0.418 115 W N 2.789 123.856 121.300 -0.389 0.000 2.475 115 W HA 0.412 5.072 4.660 -0.001 0.000 0.317 115 W C -0.724 175.516 176.519 -0.464 0.000 1.046 115 W CA -0.307 56.791 57.345 -0.412 0.000 1.215 115 W CB 1.406 30.708 29.460 -0.264 0.000 1.335 115 W HN 0.647 nan 8.180 nan 0.000 0.471 116 H N 2.188 121.357 119.070 0.166 0.000 2.551 116 H HA 0.133 4.688 4.556 -0.001 0.000 0.321 116 H C -0.086 175.313 175.328 0.119 0.000 1.028 116 H CA -0.642 55.490 56.048 0.139 0.000 1.215 116 H CB 1.856 31.705 29.762 0.144 0.000 1.414 116 H HN 0.221 nan 8.280 nan 0.000 0.480 117 K N 4.590 125.109 120.400 0.198 0.000 2.111 117 K HA 0.073 4.393 4.320 -0.001 0.000 0.249 117 K C -0.356 176.314 176.600 0.116 0.000 1.157 117 K CA -0.026 56.336 56.287 0.125 0.000 1.048 117 K CB 0.037 32.584 32.500 0.079 0.000 1.498 117 K HN 0.831 nan 8.250 nan 0.000 0.344 118 E N 0.725 120.998 120.200 0.123 0.000 2.439 118 E HA 0.155 4.504 4.350 -0.001 0.000 0.279 118 E C -1.026 175.632 176.600 0.096 0.000 1.077 118 E CA -1.066 55.399 56.400 0.108 0.000 0.849 118 E CB 0.602 30.388 29.700 0.142 0.000 1.408 118 E HN 0.282 nan 8.360 nan 0.000 0.457 119 T N -1.683 112.922 114.554 0.085 0.000 2.847 119 T HA 0.217 4.567 4.350 -0.001 0.000 0.279 119 T C 1.314 176.090 174.700 0.126 0.000 0.984 119 T CA 0.015 62.163 62.100 0.079 0.000 0.988 119 T CB 1.239 70.141 68.868 0.057 0.000 1.040 119 T HN 0.634 nan 8.240 nan 0.000 0.528 120 S N 0.064 115.839 115.700 0.124 0.000 2.399 120 S HA -0.130 4.340 4.470 -0.001 0.000 0.231 120 S C 2.232 177.002 174.600 0.283 0.000 1.022 120 S CA 1.200 59.542 58.200 0.237 0.000 0.983 120 S CB -1.013 62.293 63.200 0.177 0.000 0.803 120 S HN 0.738 nan 8.310 nan 0.000 0.480 121 S N 1.656 117.443 115.700 0.144 0.000 2.368 121 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 121 S C 1.896 176.505 174.600 0.015 0.000 1.029 121 S CA 1.251 59.482 58.200 0.052 0.000 0.988 121 S CB -0.493 62.719 63.200 0.019 0.000 0.838 121 S HN 0.722 nan 8.310 nan 0.000 0.462 122 E N -0.591 119.642 120.200 0.056 0.000 2.047 122 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 122 E C 1.876 178.508 176.600 0.053 0.000 0.987 122 E CA 1.434 57.855 56.400 0.036 0.000 0.799 122 E CB -0.379 29.355 29.700 0.057 0.000 0.752 122 E HN 0.704 nan 8.360 nan 0.000 0.449 123 Y N 2.098 122.407 120.300 0.015 0.000 2.128 123 Y HA -0.334 4.215 4.550 -0.001 0.000 0.284 123 Y C 2.559 178.439 175.900 -0.033 0.000 1.154 123 Y CA 2.299 60.419 58.100 0.032 0.000 1.149 123 Y CB -0.247 38.296 38.460 0.138 0.000 0.976 123 Y HN 0.003 nan 8.280 nan 0.000 0.505 124 Q N -0.132 119.634 119.800 -0.057 0.000 2.061 124 Q HA -0.236 4.104 4.340 -0.001 0.000 0.204 124 Q C 2.366 178.033 176.000 -0.555 0.000 0.984 124 Q CA 2.819 58.253 55.803 -0.615 0.000 0.846 124 Q CB -0.312 27.953 28.738 -0.788 0.000 0.902 124 Q HN 0.635 nan 8.270 nan 0.000 0.421 125 S N -0.210 115.295 115.700 -0.325 0.000 2.387 125 S HA -0.091 4.378 4.470 -0.001 0.000 0.226 125 S C 1.922 176.400 174.600 -0.203 0.000 1.026 125 S CA 0.649 58.703 58.200 -0.243 0.000 0.972 125 S CB -0.329 62.777 63.200 -0.156 0.000 0.814 125 S HN 0.332 nan 8.310 nan 0.000 0.477 126 R N 0.251 120.632 120.500 -0.197 0.000 2.073 126 R HA 0.051 4.390 4.340 -0.001 0.000 0.234 126 R C 2.337 178.506 176.300 -0.218 0.000 1.134 126 R CA 1.616 57.608 56.100 -0.181 0.000 0.952 126 R CB -0.403 29.793 30.300 -0.173 0.000 0.850 126 R HN 0.417 nan 8.270 nan 0.000 0.433 127 M N 0.410 119.816 119.600 -0.324 0.000 2.213 127 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 127 M C 2.141 178.371 176.300 -0.116 0.000 1.062 127 M CA 1.319 56.475 55.300 -0.240 0.000 1.105 127 M CB -0.644 31.808 32.600 -0.246 0.000 1.385 127 M HN 0.153 nan 8.290 nan 0.000 0.417 128 L N -0.437 120.695 121.223 -0.151 0.000 2.551 128 L HA -0.129 4.210 4.340 -0.001 0.000 0.228 128 L C 1.841 178.663 176.870 -0.080 0.000 1.153 128 L CA 0.546 55.325 54.840 -0.100 0.000 0.851 128 L CB -0.356 41.606 42.059 -0.161 0.000 0.959 128 L HN 0.368 nan 8.230 nan 0.000 0.451 129 E N -0.682 119.465 120.200 -0.089 0.000 2.340 129 E HA 0.011 4.360 4.350 -0.001 0.000 0.194 129 E C 0.374 176.943 176.600 -0.051 0.000 0.996 129 E CA 0.009 56.369 56.400 -0.067 0.000 0.869 129 E CB 0.443 30.101 29.700 -0.070 0.000 0.835 129 E HN 0.229 nan 8.360 nan 0.000 0.493 130 K N 0.987 121.355 120.400 -0.054 0.000 2.219 130 K HA 0.090 4.409 4.320 -0.001 0.000 0.258 130 K C 1.244 177.828 176.600 -0.026 0.000 1.008 130 K CA 0.283 56.547 56.287 -0.038 0.000 0.928 130 K CB 0.388 32.865 32.500 -0.038 0.000 0.983 130 K HN -0.060 nan 8.250 nan 0.000 0.484 131 K N 1.542 121.929 120.400 -0.021 0.000 2.001 131 K HA -0.160 4.159 4.320 -0.001 0.000 0.214 131 K C 1.235 177.827 176.600 -0.014 0.000 1.050 131 K CA 2.482 58.758 56.287 -0.017 0.000 0.934 131 K CB -0.937 31.553 32.500 -0.016 0.000 0.718 131 K HN 0.799 nan 8.250 nan 0.000 0.443 132 E N -0.828 119.364 120.200 -0.013 0.000 2.369 132 E HA 0.698 5.047 4.350 -0.001 0.000 0.270 132 E C -0.646 175.952 176.600 -0.003 0.000 0.909 132 E CA -0.595 55.799 56.400 -0.009 0.000 0.775 132 E CB 1.246 30.936 29.700 -0.015 0.000 1.270 132 E HN 0.402 nan 8.360 nan 0.000 0.445 133 L N 2.206 123.433 121.223 0.006 0.000 2.349 133 L HA 0.301 4.641 4.340 -0.001 0.000 0.275 133 L C 1.038 177.910 176.870 0.003 0.000 1.115 133 L CA -0.528 54.324 54.840 0.021 0.000 0.820 133 L CB 1.085 43.158 42.059 0.024 0.000 1.135 133 L HN 0.722 nan 8.230 nan 0.000 0.445 134 Q N 2.532 122.353 119.800 0.034 0.000 2.526 134 Q HA 0.340 4.680 4.340 -0.001 0.000 0.207 134 Q C -0.668 175.305 176.000 -0.045 0.000 1.078 134 Q CA -0.463 55.320 55.803 -0.034 0.000 1.041 134 Q CB 0.815 29.536 28.738 -0.028 0.000 1.228 134 Q HN 0.346 nan 8.270 nan 0.000 0.603 135 K N 0.094 120.362 120.400 -0.220 0.000 2.426 135 K HA 0.430 4.749 4.320 -0.001 0.000 0.251 135 K C -1.558 174.799 176.600 -0.405 0.000 0.941 135 K CA -0.393 55.805 56.287 -0.149 0.000 0.808 135 K CB 1.537 33.963 32.500 -0.123 0.000 1.265 135 K HN 0.514 nan 8.250 nan 0.000 0.432 136 W N 0.607 121.893 121.300 -0.022 0.000 2.864 136 W HA 0.345 5.005 4.660 -0.001 0.000 0.343 136 W C 0.809 177.334 176.519 0.011 0.000 1.109 136 W CA -0.530 56.815 57.345 0.000 0.000 1.192 136 W CB 1.224 30.691 29.460 0.011 0.000 1.426 136 W HN 0.531 nan 8.180 nan 0.000 0.529 137 D N 0.616 121.161 120.400 0.242 0.000 2.327 137 D HA 0.047 4.686 4.640 -0.001 0.000 0.205 137 D C -0.451 176.045 176.300 0.326 0.000 0.989 137 D CA 1.015 55.125 54.000 0.183 0.000 0.873 137 D CB 0.698 41.542 40.800 0.074 0.000 0.955 137 D HN 0.032 nan 8.370 nan 0.000 0.515 138 F N 0.915 120.963 119.950 0.164 0.000 2.604 138 F HA 0.407 4.933 4.527 -0.002 0.000 0.316 138 F C -1.770 174.095 175.800 0.108 0.000 1.136 138 F CA -0.991 57.094 58.000 0.142 0.000 0.989 138 F CB 1.319 40.409 39.000 0.149 0.000 1.258 138 F HN -0.338 nan 8.300 nan 0.000 0.451 139 I N 5.712 126.025 120.570 -0.430 0.000 2.498 139 I HA 0.394 4.563 4.170 -0.001 0.000 0.290 139 I C -1.386 174.347 176.117 -0.639 0.000 1.032 139 I CA -0.793 60.223 61.300 -0.473 0.000 1.073 139 I CB 2.251 40.085 38.000 -0.277 0.000 1.251 139 I HN 0.708 nan 8.210 nan 0.000 0.426 140 H N 4.208 122.970 119.070 -0.513 0.000 2.851 140 H HA 0.732 5.288 4.556 -0.001 0.000 0.372 140 H C -1.405 173.751 175.328 -0.286 0.000 1.158 140 H CA -1.338 54.468 56.048 -0.405 0.000 1.159 140 H CB 1.619 31.192 29.762 -0.315 0.000 1.757 140 H HN 0.447 nan 8.280 nan 0.000 0.546 141 M N 3.878 123.436 119.600 -0.070 0.000 1.960 141 M HA 0.343 4.822 4.480 -0.001 0.000 0.271 141 M C -1.297 174.980 176.300 -0.040 0.000 0.862 141 M CA -0.170 55.066 55.300 -0.106 0.000 0.854 141 M CB 1.110 33.587 32.600 -0.206 0.000 1.575 141 M HN 0.504 nan 8.290 nan 0.000 0.375 142 I N 3.725 124.327 120.570 0.053 0.000 2.304 142 I HA 0.151 4.320 4.170 -0.001 0.000 0.291 142 I C 0.467 176.639 176.117 0.092 0.000 1.018 142 I CA -0.337 60.991 61.300 0.046 0.000 1.260 142 I CB 0.914 38.960 38.000 0.078 0.000 1.390 142 I HN 0.673 nan 8.210 nan 0.000 0.475 143 Q N 5.353 125.184 119.800 0.051 0.000 2.453 143 Q HA -0.229 4.110 4.340 -0.001 0.000 0.294 143 Q C 0.349 176.510 176.000 0.268 0.000 1.295 143 Q CA 1.102 57.025 55.803 0.200 0.000 0.853 143 Q CB -0.955 27.983 28.738 0.334 0.000 1.193 143 Q HN 0.921 nan 8.270 nan 0.000 0.461 144 M N -4.957 114.657 119.600 0.024 0.000 2.211 144 M HA 0.247 4.726 4.480 -0.001 0.000 0.338 144 M C 0.991 177.189 176.300 -0.171 0.000 0.893 144 M CA 0.525 55.898 55.300 0.121 0.000 1.096 144 M CB -0.112 32.602 32.600 0.189 0.000 1.923 144 M HN 0.061 nan 8.290 nan 0.000 0.656 145 L N 0.131 121.096 121.223 -0.429 0.000 2.353 145 L HA -0.096 4.243 4.340 -0.001 0.000 0.220 145 L C 1.655 178.233 176.870 -0.487 0.000 1.133 145 L CA 1.411 56.005 54.840 -0.410 0.000 0.798 145 L CB -0.774 41.043 42.059 -0.402 0.000 0.922 145 L HN 0.386 nan 8.230 nan 0.000 0.445 146 Y N -1.890 118.098 120.300 -0.521 0.000 2.403 146 Y HA -0.242 4.307 4.550 -0.001 0.000 0.291 146 Y C 1.664 177.159 175.900 -0.675 0.000 1.143 146 Y CA 0.988 58.672 58.100 -0.693 0.000 1.257 146 Y CB -0.589 37.284 38.460 -0.979 0.000 0.984 146 Y HN 0.176 nan 8.280 nan 0.000 0.550 147 Y N -1.244 119.075 120.300 0.032 0.000 2.468 147 Y HA 0.292 4.841 4.550 -0.001 0.000 0.268 147 Y C 0.300 176.166 175.900 -0.058 0.000 1.177 147 Y CA -0.700 57.378 58.100 -0.037 0.000 1.265 147 Y CB 0.137 38.596 38.460 -0.002 0.000 1.103 147 Y HN -0.243 nan 8.280 nan 0.000 0.522 148 V N 1.219 121.126 119.914 -0.011 0.000 2.481 148 V HA 0.090 4.209 4.120 -0.001 0.000 0.286 148 V C 1.046 177.118 176.094 -0.037 0.000 1.042 148 V CA -0.708 61.587 62.300 -0.009 0.000 0.928 148 V CB 1.891 33.701 31.823 -0.021 0.000 0.986 148 V HN 0.195 nan 8.190 nan 0.000 0.462 149 K N 2.524 122.910 120.400 -0.023 0.000 2.007 149 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 149 K C 0.616 177.196 176.600 -0.034 0.000 1.047 149 K CA 1.227 57.492 56.287 -0.037 0.000 0.937 149 K CB 0.202 32.683 32.500 -0.032 0.000 0.718 149 K HN 0.726 nan 8.250 nan 0.000 0.438 150 D N 0.430 120.819 120.400 -0.018 0.000 2.462 150 D HA 0.146 4.786 4.640 -0.001 0.000 0.249 150 D C 0.740 177.042 176.300 0.003 0.000 1.117 150 D CA -0.211 53.782 54.000 -0.012 0.000 0.900 150 D CB 0.510 41.303 40.800 -0.011 0.000 1.039 150 D HN 0.168 nan 8.370 nan 0.000 0.516 151 I N 3.447 124.010 120.570 -0.012 0.000 2.252 151 I HA -0.097 4.072 4.170 -0.001 0.000 0.245 151 I C -0.753 175.373 176.117 0.015 0.000 1.102 151 I CA 0.584 61.879 61.300 -0.008 0.000 1.385 151 I CB -0.815 37.157 38.000 -0.047 0.000 1.064 151 I HN 0.299 nan 8.210 nan 0.000 0.414 152 P HA -0.171 nan 4.420 nan 0.000 0.215 152 P C 1.501 178.827 177.300 0.044 0.000 1.153 152 P CA 1.783 64.893 63.100 0.017 0.000 0.853 152 P CB 0.007 31.710 31.700 0.006 0.000 0.788 153 A N -1.152 121.694 122.820 0.043 0.000 1.930 153 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 153 A C 2.224 179.880 177.584 0.120 0.000 1.175 153 A CA 2.234 54.306 52.037 0.058 0.000 0.627 153 A CB -1.819 17.192 19.000 0.019 0.000 0.815 153 A HN 0.140 nan 8.150 nan 0.000 0.443 154 T N 0.511 115.150 114.554 0.142 0.000 2.777 154 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 154 T C 1.815 176.727 174.700 0.354 0.000 1.040 154 T CA 1.426 63.699 62.100 0.288 0.000 1.141 154 T CB -0.366 68.649 68.868 0.246 0.000 0.868 154 T HN 0.372 nan 8.240 nan 0.000 0.444 155 L N 0.606 121.948 121.223 0.198 0.000 2.017 155 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 155 L C 2.688 179.668 176.870 0.184 0.000 1.073 155 L CA 1.421 56.361 54.840 0.166 0.000 0.745 155 L CB -0.468 41.628 42.059 0.061 0.000 0.894 155 L HN 0.202 nan 8.230 nan 0.000 0.432 156 K N -0.114 120.373 120.400 0.145 0.000 2.057 156 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 156 K C 2.190 178.889 176.600 0.166 0.000 1.049 156 K CA 1.478 57.846 56.287 0.135 0.000 0.931 156 K CB -0.175 32.382 32.500 0.095 0.000 0.714 156 K HN 0.078 nan 8.250 nan 0.000 0.440 157 F N 0.575 120.527 119.950 0.002 0.000 2.075 157 F HA -0.120 4.406 4.527 -0.002 0.000 0.297 157 F C 1.569 177.263 175.800 -0.177 0.000 1.113 157 F CA 1.487 59.405 58.000 -0.137 0.000 1.218 157 F CB -0.489 38.329 39.000 -0.303 0.000 0.984 157 F HN -0.033 nan 8.300 nan 0.000 0.472 158 F N -0.287 119.628 119.950 -0.058 0.000 2.234 158 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 158 F C 2.849 178.562 175.800 -0.145 0.000 1.087 158 F CA 1.702 59.583 58.000 -0.198 0.000 1.340 158 F CB -0.893 38.081 39.000 -0.043 0.000 1.031 158 F HN 0.199 nan 8.300 nan 0.000 0.500 159 H N 0.153 119.250 119.070 0.044 0.000 2.421 159 H HA -0.146 4.409 4.556 -0.002 0.000 0.298 159 H C 2.250 177.560 175.328 -0.031 0.000 1.087 159 H CA 1.666 57.730 56.048 0.027 0.000 1.330 159 H CB -0.167 29.622 29.762 0.045 0.000 1.388 159 H HN 0.319 nan 8.280 nan 0.000 0.526 160 S N 0.341 115.974 115.700 -0.111 0.000 2.474 160 S HA -0.026 4.443 4.470 -0.001 0.000 0.235 160 S C 2.017 176.473 174.600 -0.240 0.000 0.997 160 S CA 0.565 58.664 58.200 -0.168 0.000 0.949 160 S CB -0.489 62.641 63.200 -0.118 0.000 0.766 160 S HN 0.460 nan 8.310 nan 0.000 0.517 161 L N 0.658 121.719 121.223 -0.269 0.000 2.592 161 L HA 0.382 4.721 4.340 -0.001 0.000 0.227 161 L C 0.193 177.075 176.870 0.020 0.000 1.127 161 L CA -0.101 54.673 54.840 -0.110 0.000 0.884 161 L CB -0.258 41.772 42.059 -0.048 0.000 1.065 161 L HN 0.268 nan 8.230 nan 0.000 0.457 162 L N 0.561 121.732 121.223 -0.086 0.000 2.360 162 L HA 0.256 4.596 4.340 -0.001 0.000 0.276 162 L C 1.139 177.983 176.870 -0.044 0.000 1.121 162 L CA -0.299 54.516 54.840 -0.041 0.000 0.845 162 L CB 0.810 42.793 42.059 -0.127 0.000 1.143 162 L HN 0.019 nan 8.230 nan 0.000 0.452 163 G N 2.011 110.813 108.800 0.004 0.000 2.508 163 G HA2 0.219 4.178 3.960 -0.001 0.000 0.278 163 G HA3 0.219 4.178 3.960 -0.001 0.000 0.278 163 G C -0.253 174.641 174.900 -0.010 0.000 1.389 163 G CA -0.488 44.601 45.100 -0.019 0.000 1.050 163 G HN 0.507 nan 8.290 nan 0.000 0.522 164 T N 1.626 116.173 114.554 -0.013 0.000 2.867 164 T HA 0.114 4.464 4.350 -0.001 0.000 0.297 164 T C 0.618 175.328 174.700 0.017 0.000 0.989 164 T CA 0.380 62.480 62.100 -0.000 0.000 1.159 164 T CB 0.208 69.072 68.868 -0.007 0.000 0.928 164 T HN 0.596 nan 8.240 nan 0.000 0.538 165 N N -0.273 118.447 118.700 0.033 0.000 2.741 165 N HA -0.176 4.563 4.740 -0.001 0.000 0.251 165 N C 0.103 175.659 175.510 0.078 0.000 1.112 165 N CA 0.913 53.995 53.050 0.053 0.000 0.750 165 N CB -1.210 37.305 38.487 0.046 0.000 1.119 165 N HN 0.852 nan 8.380 nan 0.000 0.561 166 A N 0.246 123.114 122.820 0.080 0.000 2.287 166 A HA 0.626 4.945 4.320 -0.001 0.000 0.273 166 A C 0.516 178.202 177.584 0.170 0.000 1.091 166 A CA 0.117 52.233 52.037 0.131 0.000 0.817 166 A CB 1.019 20.085 19.000 0.111 0.000 1.069 166 A HN 0.203 nan 8.150 nan 0.000 0.492 167 K N -0.232 120.331 120.400 0.272 0.000 2.435 167 K HA 0.581 4.900 4.320 -0.001 0.000 0.251 167 K C -1.210 175.502 176.600 0.187 0.000 0.954 167 K CA -0.389 56.069 56.287 0.286 0.000 0.820 167 K CB 2.392 35.131 32.500 0.398 0.000 1.292 167 K HN 0.757 nan 8.250 nan 0.000 0.436 168 M N 3.517 123.175 119.600 0.097 0.000 2.253 168 M HA 0.393 4.872 4.480 -0.001 0.000 0.314 168 M C -1.866 174.417 176.300 -0.028 0.000 1.019 168 M CA -1.120 54.138 55.300 -0.070 0.000 0.932 168 M CB 1.191 33.791 32.600 0.000 0.000 1.606 168 M HN 0.548 nan 8.290 nan 0.000 0.430 169 L N 6.833 127.959 121.223 -0.162 0.000 2.313 169 L HA 0.716 5.056 4.340 -0.001 0.000 0.283 169 L C -1.748 175.106 176.870 -0.027 0.000 1.013 169 L CA -0.160 54.691 54.840 0.018 0.000 0.816 169 L CB 1.367 43.515 42.059 0.149 0.000 1.236 169 L HN 0.761 nan 8.230 nan 0.000 0.419 170 I N 6.095 126.655 120.570 -0.016 0.000 2.498 170 I HA 0.462 4.631 4.170 -0.001 0.000 0.290 170 I C -0.821 175.217 176.117 -0.132 0.000 1.032 170 I CA -0.471 60.779 61.300 -0.084 0.000 1.073 170 I CB 2.061 39.998 38.000 -0.105 0.000 1.251 170 I HN 0.510 nan 8.210 nan 0.000 0.426 171 I N 6.919 127.378 120.570 -0.185 0.000 2.466 171 I HA 0.586 4.755 4.170 -0.001 0.000 0.289 171 I C -0.616 175.353 176.117 -0.246 0.000 1.026 171 I CA -0.766 60.344 61.300 -0.317 0.000 1.078 171 I CB 2.011 39.774 38.000 -0.395 0.000 1.249 171 I HN 0.330 nan 8.210 nan 0.000 0.429 172 V N 3.754 123.525 119.914 -0.237 0.000 3.206 172 V HA 0.615 4.734 4.120 -0.001 0.000 0.305 172 V C -0.199 175.883 176.094 -0.021 0.000 1.257 172 V CA -1.005 61.230 62.300 -0.108 0.000 1.057 172 V CB 1.590 33.297 31.823 -0.193 0.000 1.075 172 V HN 0.481 nan 8.190 nan 0.000 0.443 173 V N -0.488 119.517 119.914 0.151 0.000 2.843 173 V HA 0.549 4.669 4.120 -0.001 0.000 0.305 173 V C 0.747 176.892 176.094 0.084 0.000 1.065 173 V CA 0.694 63.062 62.300 0.112 0.000 1.116 173 V CB 0.881 32.767 31.823 0.106 0.000 0.968 173 V HN 1.447 nan 8.190 nan 0.000 0.487 174 S N 2.779 118.508 115.700 0.049 0.000 2.592 174 S HA 0.445 4.914 4.470 -0.001 0.000 0.271 174 S C 1.428 176.044 174.600 0.027 0.000 1.326 174 S CA 0.071 58.283 58.200 0.021 0.000 1.024 174 S CB 0.930 64.126 63.200 -0.007 0.000 0.921 174 S HN 1.459 nan 8.310 nan 0.000 0.527 175 G N 1.228 110.042 108.800 0.024 0.000 2.559 175 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.216 175 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.216 175 G C 1.216 176.100 174.900 -0.027 0.000 1.126 175 G CA 0.719 45.832 45.100 0.021 0.000 0.778 175 G HN 0.901 nan 8.290 nan 0.000 0.543 176 S N -0.106 115.566 115.700 -0.046 0.000 2.540 176 S HA 0.248 4.718 4.470 -0.001 0.000 0.218 176 S C 1.237 175.745 174.600 -0.153 0.000 0.977 176 S CA 0.387 58.535 58.200 -0.087 0.000 0.918 176 S CB -0.021 63.140 63.200 -0.065 0.000 0.806 176 S HN 0.405 nan 8.310 nan 0.000 0.496 177 S N 0.502 116.112 115.700 -0.150 0.000 2.624 177 S HA 0.575 5.044 4.470 -0.001 0.000 0.263 177 S C 1.453 175.771 174.600 -0.470 0.000 1.287 177 S CA -0.070 57.982 58.200 -0.247 0.000 0.990 177 S CB 0.536 63.703 63.200 -0.054 0.000 0.950 177 S HN 0.322 nan 8.310 nan 0.000 0.561 178 G N -0.382 107.898 108.800 -0.866 0.000 2.443 178 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.219 178 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.219 178 G C 0.880 175.333 174.900 -0.745 0.000 1.131 178 G CA 0.128 44.516 45.100 -1.186 0.000 0.775 178 G HN 0.850 nan 8.290 nan 0.000 0.547 179 W N 0.985 121.977 121.300 -0.512 0.000 2.338 179 W HA -0.066 4.593 4.660 -0.001 0.000 0.304 179 W C 2.360 178.300 176.519 -0.964 0.000 1.212 179 W CA 0.914 57.730 57.345 -0.882 0.000 1.264 179 W CB -0.040 28.744 29.460 -1.126 0.000 1.142 179 W HN 0.203 nan 8.180 nan 0.000 0.512 180 D N 0.898 121.105 120.400 -0.323 0.000 2.104 180 D HA -0.204 4.436 4.640 -0.001 0.000 0.194 180 D C 1.663 177.868 176.300 -0.157 0.000 0.994 180 D CA 1.598 55.526 54.000 -0.121 0.000 0.830 180 D CB 0.080 40.834 40.800 -0.076 0.000 0.959 180 D HN 0.042 nan 8.370 nan 0.000 0.452 181 K N 0.296 120.473 120.400 -0.373 0.000 2.057 181 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 181 K C 1.979 178.471 176.600 -0.180 0.000 1.050 181 K CA 0.321 56.346 56.287 -0.436 0.000 0.935 181 K CB -0.754 31.073 32.500 -1.121 0.000 0.715 181 K HN 0.150 nan 8.250 nan 0.000 0.439 182 L N -0.273 120.824 121.223 -0.211 0.000 2.017 182 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 182 L C 1.661 178.695 176.870 0.273 0.000 1.073 182 L CA 1.700 56.657 54.840 0.196 0.000 0.745 182 L CB -0.387 41.696 42.059 0.040 0.000 0.894 182 L HN 0.260 nan 8.230 nan 0.000 0.432 183 W N 0.217 121.527 121.300 0.016 0.000 2.407 183 W HA -0.070 4.589 4.660 -0.001 0.000 0.305 183 W C 2.581 178.983 176.519 -0.195 0.000 1.196 183 W CA 0.846 58.019 57.345 -0.286 0.000 1.311 183 W CB -1.059 28.112 29.460 -0.482 0.000 1.135 183 W HN 0.177 nan 8.180 nan 0.000 0.514 184 K N 0.355 120.843 120.400 0.146 0.000 2.103 184 K HA -0.204 4.116 4.320 -0.001 0.000 0.207 184 K C 2.039 178.650 176.600 0.017 0.000 1.048 184 K CA 1.697 58.029 56.287 0.075 0.000 0.930 184 K CB -0.227 32.309 32.500 0.059 0.000 0.716 184 K HN 0.022 nan 8.250 nan 0.000 0.444 185 K N -0.731 119.691 120.400 0.037 0.000 2.242 185 K HA -0.019 4.300 4.320 -0.001 0.000 0.200 185 K C 0.666 176.994 176.600 -0.453 0.000 1.050 185 K CA 0.710 56.904 56.287 -0.155 0.000 0.981 185 K CB 0.421 32.884 32.500 -0.062 0.000 0.795 185 K HN 0.088 nan 8.250 nan 0.000 0.477 186 Y N -1.462 118.760 120.300 -0.130 0.000 2.527 186 Y HA 0.292 4.842 4.550 -0.001 0.000 0.247 186 Y C 1.674 177.142 175.900 -0.719 0.000 1.138 186 Y CA -0.210 57.640 58.100 -0.416 0.000 1.228 186 Y CB 0.496 38.651 38.460 -0.508 0.000 1.252 186 Y HN 0.065 nan 8.280 nan 0.000 0.531 187 G N 0.698 109.344 108.800 -0.256 0.000 2.469 187 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.219 187 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.219 187 G C 1.843 176.765 174.900 0.036 0.000 1.150 187 G CA 1.688 46.679 45.100 -0.180 0.000 0.763 187 G HN 0.452 nan 8.290 nan 0.000 0.561 188 S N -0.196 115.499 115.700 -0.007 0.000 2.481 188 S HA 0.088 4.557 4.470 -0.001 0.000 0.231 188 S C 2.104 176.731 174.600 0.044 0.000 0.996 188 S CA 0.728 58.957 58.200 0.048 0.000 0.942 188 S CB -0.025 63.187 63.200 0.020 0.000 0.768 188 S HN 0.356 nan 8.310 nan 0.000 0.520 189 R N -0.261 120.215 120.500 -0.041 0.000 2.300 189 R HA 0.421 4.760 4.340 -0.001 0.000 0.199 189 R C -0.234 176.226 176.300 0.267 0.000 0.920 189 R CA 0.021 56.156 56.100 0.059 0.000 1.046 189 R CB 0.039 30.364 30.300 0.043 0.000 0.984 189 R HN 0.443 nan 8.270 nan 0.000 0.493 190 F N 1.816 121.918 119.950 0.253 0.000 2.377 190 F HA 0.342 4.868 4.527 -0.001 0.000 0.328 190 F C -1.512 174.414 175.800 0.209 0.000 1.094 190 F CA -2.955 55.201 58.000 0.260 0.000 1.093 190 F CB 0.834 40.014 39.000 0.301 0.000 1.214 190 F HN -0.152 nan 8.300 nan 0.000 0.518 191 P HA 0.094 nan 4.420 nan 0.000 0.268 191 P C -0.883 176.530 177.300 0.188 0.000 1.204 191 P CA -0.049 63.191 63.100 0.234 0.000 0.768 191 P CB 0.576 32.392 31.700 0.193 0.000 0.842 192 Q N 0.898 120.764 119.800 0.111 0.000 2.260 192 Q HA 0.564 4.903 4.340 -0.001 0.000 0.242 192 Q C 0.079 176.066 176.000 -0.021 0.000 0.932 192 Q CA 0.076 55.894 55.803 0.025 0.000 0.891 192 Q CB 0.082 28.824 28.738 0.006 0.000 1.222 192 Q HN 0.724 nan 8.270 nan 0.000 0.453 193 D N -0.847 119.486 120.400 -0.111 0.000 2.863 193 D HA 0.507 5.146 4.640 -0.001 0.000 0.245 193 D C 0.534 176.715 176.300 -0.199 0.000 1.211 193 D CA 0.270 54.176 54.000 -0.158 0.000 0.888 193 D CB 0.950 41.594 40.800 -0.258 0.000 1.483 193 D HN 0.839 nan 8.370 nan 0.000 0.533 194 D N -0.328 119.983 120.400 -0.149 0.000 2.309 194 D HA 0.242 4.881 4.640 -0.001 0.000 0.212 194 D C 2.066 178.270 176.300 -0.160 0.000 0.968 194 D CA 1.747 55.667 54.000 -0.133 0.000 0.882 194 D CB -0.410 40.334 40.800 -0.092 0.000 0.918 194 D HN 1.310 nan 8.370 nan 0.000 0.503 195 L N -0.402 120.687 121.223 -0.224 0.000 2.611 195 L HA 0.596 4.935 4.340 -0.001 0.000 0.229 195 L C 1.298 178.035 176.870 -0.220 0.000 1.137 195 L CA 0.784 55.489 54.840 -0.224 0.000 0.901 195 L CB -1.522 40.366 42.059 -0.285 0.000 1.098 195 L HN 1.038 nan 8.230 nan 0.000 0.456 196 C N -1.935 117.194 119.300 -0.285 0.000 3.285 196 C HA 0.786 5.245 4.460 -0.001 0.000 0.325 196 C C -0.961 173.809 174.990 -0.367 0.000 1.304 196 C CA -0.353 58.496 59.018 -0.281 0.000 1.319 196 C CB 1.296 28.804 27.740 -0.386 0.000 1.640 196 C HN 1.005 nan 8.230 nan 0.000 0.477 197 Q N 0.798 120.366 119.800 -0.388 0.000 2.340 197 Q HA 0.556 4.895 4.340 -0.001 0.000 0.276 197 Q C -1.857 173.855 176.000 -0.480 0.000 1.048 197 Q CA -0.627 54.904 55.803 -0.453 0.000 0.832 197 Q CB 1.399 29.986 28.738 -0.252 0.000 1.373 197 Q HN 0.790 nan 8.270 nan 0.000 0.409 198 Y N 2.132 122.184 120.300 -0.414 0.000 2.465 198 Y HA 0.328 4.878 4.550 -0.001 0.000 0.331 198 Y C 0.091 175.850 175.900 -0.235 0.000 1.102 198 Y CA -0.357 57.330 58.100 -0.688 0.000 1.358 198 Y CB 0.639 38.651 38.460 -0.746 0.000 1.213 198 Y HN 0.414 nan 8.280 nan 0.000 0.525 199 I N 3.052 123.691 120.570 0.115 0.000 2.656 199 I HA 0.263 4.432 4.170 -0.001 0.000 0.292 199 I C -0.137 176.204 176.117 0.373 0.000 1.144 199 I CA -0.608 60.799 61.300 0.178 0.000 1.038 199 I CB 2.094 40.078 38.000 -0.028 0.000 1.244 199 I HN 0.661 nan 8.210 nan 0.000 0.420 200 T N 0.122 114.837 114.554 0.268 0.000 2.888 200 T HA 0.361 4.711 4.350 -0.001 0.000 0.288 200 T C 1.094 175.844 174.700 0.083 0.000 1.063 200 T CA 0.054 62.294 62.100 0.235 0.000 1.010 200 T CB 1.645 70.652 68.868 0.231 0.000 1.214 200 T HN 0.561 nan 8.240 nan 0.000 0.533 201 S N -0.499 115.228 115.700 0.045 0.000 2.442 201 S HA -0.155 4.314 4.470 -0.001 0.000 0.236 201 S C 1.444 176.044 174.600 0.001 0.000 1.007 201 S CA 1.626 59.823 58.200 -0.005 0.000 0.965 201 S CB -0.901 62.297 63.200 -0.003 0.000 0.773 201 S HN 0.851 nan 8.310 nan 0.000 0.504 202 D N 1.635 122.054 120.400 0.032 0.000 2.117 202 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 202 D C 1.543 177.856 176.300 0.022 0.000 0.982 202 D CA 1.442 55.462 54.000 0.033 0.000 0.828 202 D CB -0.114 40.714 40.800 0.047 0.000 0.967 202 D HN 0.336 nan 8.370 nan 0.000 0.464 203 D N -0.042 120.376 120.400 0.030 0.000 2.117 203 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 203 D C 2.110 178.393 176.300 -0.028 0.000 0.982 203 D CA 0.440 54.449 54.000 0.015 0.000 0.828 203 D CB -0.173 40.645 40.800 0.031 0.000 0.967 203 D HN 0.235 nan 8.370 nan 0.000 0.464 204 L N 1.240 122.430 121.223 -0.056 0.000 2.017 204 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 204 L C 2.590 179.355 176.870 -0.175 0.000 1.073 204 L CA 1.953 56.723 54.840 -0.115 0.000 0.745 204 L CB -1.090 40.886 42.059 -0.139 0.000 0.894 204 L HN 0.095 nan 8.230 nan 0.000 0.432 205 T N -3.813 110.639 114.554 -0.168 0.000 2.867 205 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 205 T C 1.805 176.461 174.700 -0.072 0.000 1.057 205 T CA 1.382 63.349 62.100 -0.222 0.000 1.136 205 T CB -0.452 68.398 68.868 -0.030 0.000 0.874 205 T HN 0.470 nan 8.240 nan 0.000 0.466 206 Q N 0.413 120.199 119.800 -0.024 0.000 2.050 206 Q HA 0.035 4.374 4.340 -0.001 0.000 0.202 206 Q C 2.520 178.515 176.000 -0.007 0.000 0.980 206 Q CA 1.586 57.394 55.803 0.008 0.000 0.840 206 Q CB -0.330 28.416 28.738 0.013 0.000 0.898 206 Q HN 0.553 nan 8.270 nan 0.000 0.424 207 M N 0.157 119.736 119.600 -0.035 0.000 2.159 207 M HA -0.181 4.298 4.480 -0.001 0.000 0.263 207 M C 2.097 178.373 176.300 -0.041 0.000 1.063 207 M CA 1.318 56.598 55.300 -0.034 0.000 1.110 207 M CB -0.207 32.367 32.600 -0.045 0.000 1.374 207 M HN 0.223 nan 8.290 nan 0.000 0.411 208 L N -0.315 120.853 121.223 -0.092 0.000 2.093 208 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 208 L C 1.977 178.875 176.870 0.046 0.000 1.085 208 L CA 0.873 55.660 54.840 -0.087 0.000 0.755 208 L CB -0.700 41.160 42.059 -0.332 0.000 0.904 208 L HN 0.253 nan 8.230 nan 0.000 0.435 209 D N -0.021 120.433 120.400 0.089 0.000 2.097 209 D HA -0.160 4.479 4.640 -0.001 0.000 0.195 209 D C 1.950 178.292 176.300 0.069 0.000 0.989 209 D CA 1.054 55.137 54.000 0.138 0.000 0.827 209 D CB -0.291 40.587 40.800 0.130 0.000 0.966 209 D HN 0.228 nan 8.370 nan 0.000 0.456 210 N N 0.386 119.109 118.700 0.039 0.000 2.223 210 N HA -0.069 4.670 4.740 -0.001 0.000 0.185 210 N C 1.916 177.435 175.510 0.016 0.000 1.016 210 N CA 0.294 53.358 53.050 0.024 0.000 0.863 210 N CB -0.267 38.229 38.487 0.015 0.000 0.983 210 N HN 0.252 nan 8.380 nan 0.000 0.429 211 L N -0.216 121.012 121.223 0.008 0.000 2.465 211 L HA 0.053 4.392 4.340 -0.001 0.000 0.224 211 L C 1.005 177.868 176.870 -0.012 0.000 1.145 211 L CA 0.396 55.231 54.840 -0.007 0.000 0.834 211 L CB -0.425 41.619 42.059 -0.025 0.000 0.944 211 L HN 0.235 nan 8.230 nan 0.000 0.451 212 G N 0.721 109.529 108.800 0.013 0.000 2.198 212 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.257 212 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.257 212 G C 0.034 174.933 174.900 -0.002 0.000 1.042 212 G CA -0.099 45.011 45.100 0.016 0.000 0.791 212 G HN 0.231 nan 8.290 nan 0.000 0.502 213 L N -0.211 121.018 121.223 0.010 0.000 2.343 213 L HA 0.535 4.875 4.340 -0.001 0.000 0.275 213 L C 0.774 177.726 176.870 0.137 0.000 1.056 213 L CA -1.122 53.706 54.840 -0.019 0.000 0.804 213 L CB 1.380 43.379 42.059 -0.100 0.000 1.203 213 L HN -0.004 nan 8.230 nan 0.000 0.440 214 K N 3.427 123.890 120.400 0.105 0.000 2.258 214 K HA 0.323 4.642 4.320 -0.001 0.000 0.284 214 K C -1.274 175.433 176.600 0.178 0.000 1.051 214 K CA -0.052 56.286 56.287 0.086 0.000 0.923 214 K CB 0.795 33.330 32.500 0.057 0.000 1.046 214 K HN 0.543 nan 8.250 nan 0.000 0.474 215 Y N -0.325 120.011 120.300 0.060 0.000 2.725 215 Y HA 0.549 5.098 4.550 -0.002 0.000 0.333 215 Y C -1.208 174.745 175.900 0.087 0.000 1.242 215 Y CA -1.095 57.053 58.100 0.081 0.000 1.059 215 Y CB 1.179 39.682 38.460 0.073 0.000 1.306 215 Y HN 0.505 nan 8.280 nan 0.000 0.454 216 E N 0.715 121.067 120.200 0.254 0.000 2.317 216 E HA 0.564 4.913 4.350 -0.001 0.000 0.270 216 E C -1.847 174.983 176.600 0.383 0.000 0.885 216 E CA -1.026 55.493 56.400 0.198 0.000 0.760 216 E CB 2.902 32.690 29.700 0.145 0.000 1.227 216 E HN 0.824 nan 8.360 nan 0.000 0.434 217 C N 2.857 122.369 119.300 0.352 0.000 2.498 217 C HA 0.648 5.107 4.460 -0.001 0.000 0.316 217 C C -1.652 173.559 174.990 0.369 0.000 1.209 217 C CA -0.448 58.779 59.018 0.348 0.000 1.518 217 C CB 0.295 28.222 27.740 0.311 0.000 2.147 217 C HN 0.825 nan 8.230 nan 0.000 0.483 218 Y N 3.650 124.101 120.300 0.252 0.000 2.406 218 Y HA 0.572 5.121 4.550 -0.001 0.000 0.340 218 Y C -0.794 175.290 175.900 0.306 0.000 0.975 218 Y CA -0.406 57.847 58.100 0.256 0.000 1.056 218 Y CB 1.214 39.850 38.460 0.294 0.000 1.210 218 Y HN 0.709 nan 8.280 nan 0.000 0.448 219 D N 5.401 125.574 120.400 -0.379 0.000 2.192 219 D HA 0.506 5.146 4.640 -0.001 0.000 0.246 219 D C -1.117 174.887 176.300 -0.494 0.000 1.042 219 D CA 0.004 53.852 54.000 -0.252 0.000 0.847 219 D CB 1.837 42.552 40.800 -0.142 0.000 1.186 219 D HN 0.560 nan 8.370 nan 0.000 0.461 220 L N 2.594 123.774 121.223 -0.072 0.000 2.376 220 L HA 0.299 4.639 4.340 -0.001 0.000 0.275 220 L C -0.683 176.230 176.870 0.071 0.000 0.987 220 L CA -1.183 53.660 54.840 0.005 0.000 0.828 220 L CB 1.898 44.097 42.059 0.234 0.000 1.249 220 L HN 0.183 nan 8.230 nan 0.000 0.409 221 L N 3.336 124.574 121.223 0.025 0.000 2.514 221 L HA 0.250 4.590 4.340 -0.001 0.000 0.280 221 L C 0.010 176.920 176.870 0.066 0.000 1.223 221 L CA 1.026 55.882 54.840 0.026 0.000 0.864 221 L CB 1.056 43.118 42.059 0.005 0.000 1.118 221 L HN 0.636 nan 8.230 nan 0.000 0.494 222 S N 2.392 118.130 115.700 0.062 0.000 2.566 222 S HA 0.740 5.209 4.470 -0.001 0.000 0.273 222 S C -0.596 174.047 174.600 0.072 0.000 1.157 222 S CA -0.056 58.197 58.200 0.088 0.000 0.938 222 S CB 0.929 64.214 63.200 0.142 0.000 1.087 222 S HN 1.050 nan 8.310 nan 0.000 0.474 223 T N 1.567 116.156 114.554 0.060 0.000 2.940 223 T HA 0.763 5.112 4.350 -0.001 0.000 0.288 223 T C -0.346 174.417 174.700 0.105 0.000 1.045 223 T CA -0.870 61.266 62.100 0.060 0.000 1.018 223 T CB 1.656 70.537 68.868 0.022 0.000 1.151 223 T HN 0.698 nan 8.240 nan 0.000 0.529 224 M N 2.570 122.259 119.600 0.149 0.000 2.122 224 M HA 0.260 4.739 4.480 -0.001 0.000 0.269 224 M C -1.335 175.033 176.300 0.114 0.000 0.954 224 M CA -0.556 54.848 55.300 0.173 0.000 0.998 224 M CB 1.375 34.185 32.600 0.349 0.000 1.755 224 M HN 0.815 nan 8.290 nan 0.000 0.459 225 D N 6.348 126.793 120.400 0.076 0.000 2.363 225 D HA 0.097 4.737 4.640 -0.001 0.000 0.263 225 D C 0.427 176.724 176.300 -0.005 0.000 1.258 225 D CA 0.186 54.215 54.000 0.048 0.000 0.907 225 D CB 0.435 41.283 40.800 0.080 0.000 1.107 225 D HN 0.793 nan 8.370 nan 0.000 0.495 226 I N 1.007 121.559 120.570 -0.031 0.000 3.736 226 I HA 0.140 4.309 4.170 -0.001 0.000 0.338 226 I C 1.031 177.142 176.117 -0.010 0.000 1.558 226 I CA -0.697 60.547 61.300 -0.093 0.000 1.147 226 I CB 0.364 38.266 38.000 -0.163 0.000 1.275 226 I HN -0.022 nan 8.210 nan 0.000 0.454 227 S N 1.468 117.153 115.700 -0.026 0.000 2.382 227 S HA -0.188 4.281 4.470 -0.001 0.000 0.228 227 S C 1.936 176.574 174.600 0.063 0.000 1.027 227 S CA 2.042 60.227 58.200 -0.025 0.000 0.991 227 S CB -0.510 62.666 63.200 -0.040 0.000 0.823 227 S HN 0.827 nan 8.310 nan 0.000 0.469 228 D N -0.140 120.271 120.400 0.019 0.000 2.312 228 D HA -0.061 4.578 4.640 -0.001 0.000 0.211 228 D C 1.809 178.164 176.300 0.092 0.000 0.964 228 D CA 1.132 55.153 54.000 0.035 0.000 0.877 228 D CB -1.037 39.739 40.800 -0.041 0.000 0.924 228 D HN 0.552 nan 8.370 nan 0.000 0.515 229 C N -0.516 118.826 119.300 0.071 0.000 2.432 229 C HA 0.103 4.563 4.460 -0.001 0.000 0.280 229 C C 2.009 177.140 174.990 0.235 0.000 1.353 229 C CA 0.186 59.216 59.018 0.021 0.000 1.766 229 C CB -1.467 25.965 27.740 -0.514 0.000 1.924 229 C HN 0.636 nan 8.230 nan 0.000 0.509 230 F N 0.383 120.373 119.950 0.066 0.000 2.797 230 F HA 0.303 4.829 4.527 -0.001 0.000 0.302 230 F C 0.970 176.821 175.800 0.085 0.000 1.130 230 F CA 0.335 58.393 58.000 0.097 0.000 1.387 230 F CB -0.335 38.687 39.000 0.036 0.000 1.107 230 F HN 0.086 nan 8.300 nan 0.000 0.577 231 I N 0.915 121.622 120.570 0.228 0.000 2.313 231 I HA 0.166 4.335 4.170 -0.001 0.000 0.286 231 I C 0.392 176.576 176.117 0.111 0.000 1.091 231 I CA -0.454 60.929 61.300 0.140 0.000 1.216 231 I CB -0.422 37.639 38.000 0.101 0.000 1.434 231 I HN 0.086 nan 8.210 nan 0.000 0.487 232 D N 4.251 124.702 120.400 0.085 0.000 2.533 232 D HA 0.325 4.965 4.640 -0.001 0.000 0.236 232 D C 1.356 177.676 176.300 0.034 0.000 1.137 232 D CA 0.674 54.701 54.000 0.045 0.000 0.867 232 D CB 0.621 41.430 40.800 0.014 0.000 1.170 232 D HN 0.996 nan 8.370 nan 0.000 0.474 233 G N 0.332 109.146 108.800 0.025 0.000 2.268 233 G HA2 0.019 3.978 3.960 -0.001 0.000 0.240 233 G HA3 0.019 3.978 3.960 -0.001 0.000 0.240 233 G C 0.875 175.794 174.900 0.032 0.000 1.010 233 G CA 0.932 46.043 45.100 0.019 0.000 0.618 233 G HN 1.928 nan 8.290 nan 0.000 0.516 234 N N 0.673 119.403 118.700 0.049 0.000 2.412 234 N HA 0.434 5.174 4.740 -0.001 0.000 0.258 234 N C 1.021 176.559 175.510 0.047 0.000 1.236 234 N CA 1.367 54.446 53.050 0.048 0.000 0.882 234 N CB 0.085 38.607 38.487 0.057 0.000 1.066 234 N HN 0.654 nan 8.380 nan 0.000 0.465 235 E N 0.728 120.948 120.200 0.032 0.000 2.107 235 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 235 E C 1.788 178.400 176.600 0.020 0.000 0.982 235 E CA 1.384 57.801 56.400 0.029 0.000 0.809 235 E CB 0.036 29.750 29.700 0.022 0.000 0.756 235 E HN 0.811 nan 8.360 nan 0.000 0.459 236 N N -0.354 118.346 118.700 -0.000 0.000 2.062 236 N HA -0.097 4.643 4.740 -0.001 0.000 0.191 236 N C 1.907 177.370 175.510 -0.077 0.000 1.042 236 N CA 2.006 55.020 53.050 -0.060 0.000 0.845 236 N CB -0.786 37.644 38.487 -0.094 0.000 1.024 236 N HN 0.179 nan 8.380 nan 0.000 0.424 237 G N 0.082 108.864 108.800 -0.030 0.000 2.469 237 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 237 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 237 G C 1.264 176.250 174.900 0.143 0.000 1.150 237 G CA 1.156 46.264 45.100 0.014 0.000 0.763 237 G HN 0.378 nan 8.290 nan 0.000 0.561 238 D N 0.226 120.734 120.400 0.180 0.000 2.178 238 D HA -0.031 4.608 4.640 -0.001 0.000 0.201 238 D C 2.611 179.020 176.300 0.182 0.000 0.980 238 D CA 0.452 54.595 54.000 0.237 0.000 0.842 238 D CB 0.009 40.883 40.800 0.124 0.000 0.948 238 D HN 0.308 nan 8.370 nan 0.000 0.472 239 L N 0.363 121.636 121.223 0.083 0.000 2.156 239 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 239 L C 2.482 179.381 176.870 0.049 0.000 1.095 239 L CA 0.441 55.313 54.840 0.054 0.000 0.770 239 L CB -0.142 41.919 42.059 0.002 0.000 0.914 239 L HN 0.016 nan 8.230 nan 0.000 0.439 240 L N -2.306 118.907 121.223 -0.018 0.000 2.156 240 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 240 L C 2.307 179.127 176.870 -0.082 0.000 1.095 240 L CA 1.168 55.957 54.840 -0.084 0.000 0.770 240 L CB -0.488 41.431 42.059 -0.232 0.000 0.914 240 L HN 0.326 nan 8.230 nan 0.000 0.439 241 W N 0.850 122.098 121.300 -0.088 0.000 2.358 241 W HA -0.241 4.418 4.660 -0.001 0.000 0.303 241 W C 2.550 178.961 176.519 -0.180 0.000 1.208 241 W CA 1.356 58.612 57.345 -0.148 0.000 1.274 241 W CB -0.164 29.292 29.460 -0.007 0.000 1.138 241 W HN 0.203 nan 8.180 nan 0.000 0.515 242 D N -0.428 120.095 120.400 0.205 0.000 2.104 242 D HA -0.243 4.396 4.640 -0.001 0.000 0.194 242 D C 1.961 178.275 176.300 0.023 0.000 0.994 242 D CA 1.455 55.524 54.000 0.116 0.000 0.830 242 D CB -0.385 40.491 40.800 0.128 0.000 0.959 242 D HN 0.081 nan 8.370 nan 0.000 0.452 243 F N 1.223 121.117 119.950 -0.093 0.000 2.051 243 F HA -0.126 4.401 4.527 -0.001 0.000 0.296 243 F C 2.446 178.184 175.800 -0.103 0.000 1.122 243 F CA 1.121 59.050 58.000 -0.119 0.000 1.201 243 F CB -0.593 38.331 39.000 -0.126 0.000 0.978 243 F HN -0.083 nan 8.300 nan 0.000 0.472 244 L N -0.283 120.881 121.223 -0.098 0.000 1.971 244 L HA -0.302 4.037 4.340 -0.001 0.000 0.215 244 L C 2.543 179.208 176.870 -0.342 0.000 1.072 244 L CA 2.272 56.953 54.840 -0.266 0.000 0.758 244 L CB -1.504 40.214 42.059 -0.568 0.000 0.889 244 L HN 0.338 nan 8.230 nan 0.000 0.433 245 T N -3.474 110.711 114.554 -0.615 0.000 3.072 245 T HA -0.151 4.198 4.350 -0.001 0.000 0.266 245 T C 1.070 175.294 174.700 -0.794 0.000 1.127 245 T CA 0.693 62.050 62.100 -1.238 0.000 1.107 245 T CB -0.204 67.788 68.868 -1.459 0.000 0.910 245 T HN 0.530 nan 8.240 nan 0.000 0.513 246 E N 0.938 120.919 120.200 -0.365 0.000 2.791 246 E HA -0.240 4.110 4.350 -0.001 0.000 0.271 246 E C 0.013 176.585 176.600 -0.047 0.000 1.044 246 E CA 0.856 57.160 56.400 -0.162 0.000 0.814 246 E CB -1.778 27.935 29.700 0.021 0.000 1.400 246 E HN 0.862 nan 8.360 nan 0.000 0.423 250 F N 2.347 122.278 119.950 -0.031 0.000 2.091 250 F HA -0.080 4.446 4.527 -0.001 0.000 0.299 250 F C 1.760 177.467 175.800 -0.155 0.000 1.103 250 F CA 1.758 59.718 58.000 -0.066 0.000 1.228 250 F CB 0.040 39.015 39.000 -0.041 0.000 0.984 250 F HN 0.137 nan 8.300 nan 0.000 0.477 251 N N 0.308 118.869 118.700 -0.232 0.000 2.364 251 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 251 N C 1.761 177.081 175.510 -0.317 0.000 1.022 251 N CA 1.148 53.954 53.050 -0.407 0.000 0.883 251 N CB -0.305 38.000 38.487 -0.304 0.000 0.965 251 N HN 0.462 nan 8.380 nan 0.000 0.438 252 A N -0.069 122.625 122.820 -0.210 0.000 2.044 252 A HA 0.021 4.340 4.320 -0.001 0.000 0.213 252 A C 2.101 179.591 177.584 -0.156 0.000 1.169 252 A CA 1.291 53.237 52.037 -0.153 0.000 0.724 252 A CB -0.065 18.885 19.000 -0.083 0.000 0.840 252 A HN 0.406 nan 8.150 nan 0.000 0.463 253 T N -3.654 110.789 114.554 -0.185 0.000 2.964 253 T HA 0.534 4.883 4.350 -0.001 0.000 0.249 253 T C 0.977 175.558 174.700 -0.197 0.000 1.000 253 T CA 0.534 62.548 62.100 -0.143 0.000 0.992 253 T CB -0.513 68.318 68.868 -0.060 0.000 1.087 253 T HN 0.592 nan 8.240 nan 0.000 0.489 254 A N 3.510 126.096 122.820 -0.390 0.000 2.531 254 A HA 0.492 4.811 4.320 -0.001 0.000 0.236 254 A C -2.290 175.116 177.584 -0.297 0.000 1.062 254 A CA -0.879 50.892 52.037 -0.443 0.000 0.760 254 A CB -0.580 17.674 19.000 -1.245 0.000 0.995 254 A HN 0.305 nan 8.150 nan 0.000 0.501 255 P HA 0.067 nan 4.420 nan 0.000 0.266 255 P C -1.634 175.595 177.300 -0.118 0.000 1.195 255 P CA -1.019 62.026 63.100 -0.091 0.000 0.768 255 P CB 0.281 31.970 31.700 -0.018 0.000 0.838 256 P HA -0.296 nan 4.420 nan 0.000 0.215 256 P C 1.139 178.401 177.300 -0.064 0.000 1.157 256 P CA 2.443 65.480 63.100 -0.105 0.000 0.874 256 P CB -0.728 30.924 31.700 -0.079 0.000 0.790 257 D N 0.251 120.636 120.400 -0.025 0.000 2.149 257 D HA -0.185 4.455 4.640 -0.001 0.000 0.198 257 D C 2.108 178.442 176.300 0.056 0.000 0.990 257 D CA 1.529 55.536 54.000 0.012 0.000 0.839 257 D CB -1.051 39.760 40.800 0.020 0.000 0.948 257 D HN 0.127 nan 8.370 nan 0.000 0.460 258 L N 0.003 121.269 121.223 0.072 0.000 1.961 258 L HA -0.042 4.297 4.340 -0.001 0.000 0.210 258 L C 2.465 179.446 176.870 0.184 0.000 1.072 258 L CA 2.535 57.487 54.840 0.187 0.000 0.749 258 L CB -0.641 41.549 42.059 0.219 0.000 0.889 258 L HN 0.252 nan 8.230 nan 0.000 0.432 259 R N 0.468 120.985 120.500 0.028 0.000 2.122 259 R HA -0.209 4.130 4.340 -0.001 0.000 0.236 259 R C 2.134 178.417 176.300 -0.028 0.000 1.129 259 R CA 2.422 58.481 56.100 -0.069 0.000 0.925 259 R CB -1.409 28.674 30.300 -0.361 0.000 0.850 259 R HN 0.532 nan 8.270 nan 0.000 0.431 260 A N 0.332 123.125 122.820 -0.045 0.000 1.917 260 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 260 A C 2.234 179.837 177.584 0.032 0.000 1.182 260 A CA 1.960 53.985 52.037 -0.019 0.000 0.633 260 A CB -0.806 18.182 19.000 -0.020 0.000 0.819 260 A HN 0.673 nan 8.150 nan 0.000 0.448 261 E N -0.412 119.837 120.200 0.082 0.000 2.077 261 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 261 E C 1.968 178.623 176.600 0.092 0.000 0.989 261 E CA 1.093 57.573 56.400 0.133 0.000 0.800 261 E CB -0.180 29.671 29.700 0.251 0.000 0.746 261 E HN 0.662 nan 8.360 nan 0.000 0.452 262 L N -0.190 121.065 121.223 0.053 0.000 2.056 262 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 262 L C 2.604 179.466 176.870 -0.014 0.000 1.078 262 L CA 1.051 55.835 54.840 -0.093 0.000 0.749 262 L CB -0.763 41.359 42.059 0.105 0.000 0.901 262 L HN 0.301 nan 8.230 nan 0.000 0.433 263 G N 0.407 109.269 108.800 0.103 0.000 2.529 263 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.219 263 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.219 263 G C 1.658 176.504 174.900 -0.089 0.000 1.177 263 G CA 1.318 46.403 45.100 -0.026 0.000 0.773 263 G HN 0.342 nan 8.290 nan 0.000 0.573 264 K N 0.160 120.543 120.400 -0.030 0.000 2.001 264 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 264 K C 2.071 178.625 176.600 -0.076 0.000 1.048 264 K CA 1.543 57.828 56.287 -0.003 0.000 0.932 264 K CB -0.367 32.137 32.500 0.006 0.000 0.715 264 K HN 0.149 nan 8.250 nan 0.000 0.437 265 D N 1.108 121.388 120.400 -0.200 0.000 2.158 265 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 265 D C 2.007 177.864 176.300 -0.738 0.000 0.995 265 D CA 1.048 54.732 54.000 -0.526 0.000 0.846 265 D CB -0.010 40.395 40.800 -0.659 0.000 0.941 265 D HN 0.298 nan 8.370 nan 0.000 0.456 266 L N 0.242 121.225 121.223 -0.399 0.000 2.265 266 L HA -0.163 4.176 4.340 -0.001 0.000 0.215 266 L C 2.362 179.308 176.870 0.126 0.000 1.117 266 L CA 0.833 55.604 54.840 -0.115 0.000 0.782 266 L CB -0.236 41.764 42.059 -0.099 0.000 0.914 266 L HN 0.012 nan 8.230 nan 0.000 0.441 267 Q N -0.410 119.477 119.800 0.146 0.000 2.425 267 Q HA -0.005 4.334 4.340 -0.001 0.000 0.204 267 Q C 0.120 176.154 176.000 0.056 0.000 0.933 267 Q CA -0.009 55.874 55.803 0.134 0.000 0.939 267 Q CB 0.586 29.436 28.738 0.186 0.000 1.044 267 Q HN 0.295 nan 8.270 nan 0.000 0.513 268 E N 0.404 120.622 120.200 0.030 0.000 2.383 268 E HA 0.014 4.364 4.350 -0.001 0.000 0.264 268 E C -1.914 174.764 176.600 0.130 0.000 1.050 268 E CA -1.944 54.496 56.400 0.068 0.000 0.896 268 E CB 0.738 30.477 29.700 0.066 0.000 0.982 268 E HN 0.059 nan 8.360 nan 0.000 0.424 269 P HA -0.209 nan 4.420 nan 0.000 0.217 269 P C 1.147 178.477 177.300 0.051 0.000 1.151 269 P CA 2.440 65.570 63.100 0.050 0.000 0.849 269 P CB 0.262 31.980 31.700 0.029 0.000 0.787 270 E N -1.689 118.580 120.200 0.115 0.000 2.265 270 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 270 E C 1.499 178.038 176.600 -0.102 0.000 0.996 270 E CA 1.178 57.598 56.400 0.034 0.000 0.832 270 E CB -1.544 28.215 29.700 0.098 0.000 0.756 270 E HN 0.268 nan 8.360 nan 0.000 0.491 271 F N -0.375 119.502 119.950 -0.123 0.000 2.419 271 F HA 0.344 4.870 4.527 -0.001 0.000 0.283 271 F C 0.939 176.565 175.800 -0.289 0.000 1.044 271 F CA 0.594 58.479 58.000 -0.191 0.000 1.376 271 F CB 0.786 39.791 39.000 0.009 0.000 1.131 271 F HN 0.024 nan 8.300 nan 0.000 0.585 272 S N -1.115 114.631 115.700 0.076 0.000 2.607 272 S HA 0.799 5.268 4.470 -0.001 0.000 0.273 272 S C -0.962 173.628 174.600 -0.017 0.000 1.148 272 S CA -0.834 57.364 58.200 -0.004 0.000 0.833 272 S CB 1.787 65.042 63.200 0.092 0.000 1.130 272 S HN 0.158 nan 8.310 nan 0.000 0.470 273 A N 0.670 123.465 122.820 -0.041 0.000 2.325 273 A HA 0.853 5.172 4.320 -0.001 0.000 0.333 273 A C -0.215 177.339 177.584 -0.049 0.000 1.155 273 A CA -0.760 51.253 52.037 -0.041 0.000 0.814 273 A CB 0.709 19.682 19.000 -0.045 0.000 1.206 273 A HN 1.027 nan 8.150 nan 0.000 0.482 274 K N 0.324 120.693 120.400 -0.053 0.000 2.235 274 K HA 0.764 5.083 4.320 -0.001 0.000 0.266 274 K C -0.397 176.169 176.600 -0.056 0.000 0.980 274 K CA 0.002 56.246 56.287 -0.072 0.000 0.849 274 K CB 0.830 33.283 32.500 -0.079 0.000 1.098 274 K HN 1.837 nan 8.250 nan 0.000 0.445 275 K N 0.162 120.527 120.400 -0.058 0.000 2.557 275 K HA 0.755 5.074 4.320 -0.001 0.000 0.261 275 K C 0.395 176.968 176.600 -0.045 0.000 0.932 275 K CA 0.447 56.707 56.287 -0.044 0.000 0.829 275 K CB 0.201 32.680 32.500 -0.035 0.000 1.358 275 K HN 2.281 nan 8.250 nan 0.000 0.430 276 E N -0.249 119.929 120.200 -0.037 0.000 2.228 276 E HA 0.108 4.458 4.350 -0.001 0.000 0.213 276 E C 1.807 178.382 176.600 -0.042 0.000 1.282 276 E CA 1.773 58.153 56.400 -0.034 0.000 0.707 276 E CB -2.576 27.107 29.700 -0.028 0.000 1.150 276 E HN 2.765 nan 8.360 nan 0.000 0.362 277 G N -2.637 106.133 108.800 -0.050 0.000 2.361 277 G HA2 0.241 4.200 3.960 -0.001 0.000 0.294 277 G HA3 0.241 4.200 3.960 -0.001 0.000 0.294 277 G C 0.511 175.362 174.900 -0.081 0.000 1.004 277 G CA 1.984 47.046 45.100 -0.063 0.000 0.870 277 G HN 2.220 nan 8.290 nan 0.000 0.510 278 K N -1.978 118.369 120.400 -0.087 0.000 2.385 278 K HA 1.060 5.379 4.320 -0.001 0.000 0.248 278 K C -0.269 176.252 176.600 -0.132 0.000 0.955 278 K CA -0.054 56.175 56.287 -0.097 0.000 0.816 278 K CB 1.916 34.382 32.500 -0.056 0.000 1.250 278 K HN 1.777 nan 8.250 nan 0.000 0.434 279 V N 2.250 122.067 119.914 -0.162 0.000 2.311 279 V HA 0.669 4.788 4.120 -0.001 0.000 0.275 279 V C -0.220 175.838 176.094 -0.059 0.000 1.022 279 V CA -0.764 61.432 62.300 -0.172 0.000 0.830 279 V CB 0.410 32.029 31.823 -0.340 0.000 1.012 279 V HN 0.666 nan 8.190 nan 0.000 0.452 280 L N 6.238 127.443 121.223 -0.031 0.000 2.283 280 L HA 0.423 4.762 4.340 -0.001 0.000 0.281 280 L C -0.122 176.769 176.870 0.035 0.000 1.033 280 L CA -0.523 54.323 54.840 0.009 0.000 0.848 280 L CB 0.927 42.980 42.059 -0.011 0.000 1.226 280 L HN 0.742 nan 8.230 nan 0.000 0.429 281 F N 3.791 123.685 119.950 -0.094 0.000 2.572 281 F HA 0.020 4.546 4.527 -0.001 0.000 0.370 281 F C 1.035 176.753 175.800 -0.135 0.000 1.103 281 F CA 0.003 57.917 58.000 -0.143 0.000 1.286 281 F CB 0.398 39.261 39.000 -0.229 0.000 1.105 281 F HN 0.449 nan 8.300 nan 0.000 0.583 282 N N 4.617 122.816 118.700 -0.835 0.000 2.416 282 N HA -0.049 4.690 4.740 -0.001 0.000 0.265 282 N C -0.444 174.727 175.510 -0.565 0.000 1.195 282 N CA 0.217 52.916 53.050 -0.586 0.000 0.943 282 N CB -0.040 38.122 38.487 -0.543 0.000 1.115 282 N HN 0.709 nan 8.380 nan 0.000 0.481 283 N N 2.158 120.798 118.700 -0.099 0.000 2.401 283 N HA 0.100 4.839 4.740 -0.001 0.000 0.264 283 N C -0.947 174.676 175.510 0.189 0.000 1.238 283 N CA -0.348 52.844 53.050 0.236 0.000 0.889 283 N CB 0.232 38.994 38.487 0.459 0.000 1.196 283 N HN 0.284 nan 8.380 nan 0.000 0.511 284 T N 1.307 115.890 114.554 0.049 0.000 2.866 284 T HA 0.032 4.381 4.350 -0.001 0.000 0.293 284 T C 0.310 175.049 174.700 0.064 0.000 1.005 284 T CA 0.455 62.579 62.100 0.040 0.000 1.162 284 T CB 0.219 69.070 68.868 -0.028 0.000 0.968 284 T HN 0.157 nan 8.240 nan 0.000 0.530 285 L N 2.443 123.699 121.223 0.054 0.000 2.334 285 L HA 0.559 4.898 4.340 -0.001 0.000 0.270 285 L C 0.456 177.241 176.870 -0.141 0.000 1.018 285 L CA -0.831 53.964 54.840 -0.075 0.000 0.811 285 L CB 1.709 43.657 42.059 -0.184 0.000 1.271 285 L HN 0.523 nan 8.230 nan 0.000 0.443 286 S N 0.838 116.361 115.700 -0.296 0.000 2.502 286 S HA 0.661 5.130 4.470 -0.001 0.000 0.304 286 S C -1.011 173.333 174.600 -0.428 0.000 1.097 286 S CA -0.434 57.660 58.200 -0.177 0.000 1.045 286 S CB 1.103 64.263 63.200 -0.067 0.000 1.019 286 S HN 0.227 nan 8.310 nan 0.000 0.481 287 F N 2.584 122.481 119.950 -0.089 0.000 2.402 287 F HA 0.550 5.076 4.527 -0.002 0.000 0.355 287 F C 0.040 175.857 175.800 0.027 0.000 1.123 287 F CA -0.757 57.137 58.000 -0.177 0.000 1.021 287 F CB 0.633 39.264 39.000 -0.615 0.000 1.160 287 F HN 0.306 nan 8.300 nan 0.000 0.451 288 I N 4.158 124.808 120.570 0.134 0.000 2.378 288 I HA 0.454 4.623 4.170 -0.001 0.000 0.291 288 I C -0.870 175.366 176.117 0.199 0.000 0.992 288 I CA -0.979 60.422 61.300 0.167 0.000 1.154 288 I CB 1.793 39.810 38.000 0.028 0.000 1.315 288 I HN 0.182 nan 8.210 nan 0.000 0.448 289 V N 7.553 127.632 119.914 0.275 0.000 2.357 289 V HA 0.447 4.567 4.120 -0.001 0.000 0.284 289 V C 0.048 176.302 176.094 0.268 0.000 1.018 289 V CA -0.433 62.029 62.300 0.272 0.000 0.841 289 V CB 1.684 33.688 31.823 0.302 0.000 0.991 289 V HN 0.480 nan 8.190 nan 0.000 0.437 290 I N 4.302 125.009 120.570 0.229 0.000 2.392 290 I HA 0.449 4.618 4.170 -0.001 0.000 0.295 290 I C 0.169 176.427 176.117 0.235 0.000 0.985 290 I CA -0.605 60.841 61.300 0.245 0.000 1.221 290 I CB 1.515 39.643 38.000 0.213 0.000 1.366 290 I HN 0.491 nan 8.210 nan 0.000 0.467 291 E N 3.946 124.284 120.200 0.230 0.000 2.319 291 E HA 0.504 4.853 4.350 -0.001 0.000 0.268 291 E C -0.032 176.712 176.600 0.241 0.000 1.050 291 E CA -0.495 56.024 56.400 0.200 0.000 0.878 291 E CB 1.475 31.268 29.700 0.155 0.000 1.066 291 E HN 0.656 nan 8.360 nan 0.000 0.406 292 A N 0.000 122.907 122.820 0.145 0.000 2.254 292 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 292 A CA 0.000 52.064 52.037 0.044 0.000 0.836 292 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486