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 1ona_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKXXXX XXTNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 1.304 121.698 120.400 -0.010 0.000 2.354 2 D HA 0.524 5.132 4.640 -0.054 0.000 0.247 2 D C -0.498 175.813 176.300 0.019 0.000 1.138 2 D CA 0.573 54.564 54.000 -0.015 0.000 0.958 2 D CB 0.849 41.605 40.800 -0.072 0.000 1.144 2 D HN 0.366 nan 8.370 nan 0.000 0.458 3 T N 1.518 116.093 114.554 0.036 0.000 2.758 3 T HA 0.448 4.766 4.350 -0.054 0.000 0.285 3 T C 0.005 174.746 174.700 0.068 0.000 0.981 3 T CA -0.602 61.543 62.100 0.074 0.000 0.965 3 T CB 0.613 69.536 68.868 0.092 0.000 0.927 3 T HN 0.111 nan 8.240 nan 0.000 0.448 4 I N 3.638 124.268 120.570 0.100 0.000 2.465 4 I HA 0.482 4.619 4.170 -0.054 0.000 0.291 4 I C -0.515 175.708 176.117 0.176 0.000 1.014 4 I CA -0.943 60.404 61.300 0.078 0.000 1.093 4 I CB 1.951 39.868 38.000 -0.139 0.000 1.267 4 I HN 0.322 nan 8.210 nan 0.000 0.431 5 V N 5.259 125.263 119.914 0.149 0.000 2.483 5 V HA 0.851 4.939 4.120 -0.054 0.000 0.297 5 V C -0.018 176.183 176.094 0.179 0.000 1.027 5 V CA -0.359 62.047 62.300 0.176 0.000 0.855 5 V CB 1.712 33.628 31.823 0.154 0.000 0.995 5 V HN 0.932 nan 8.190 nan 0.000 0.424 6 A N 4.343 127.295 122.820 0.221 0.000 2.594 6 A HA 0.925 5.213 4.320 -0.054 0.000 0.291 6 A C -1.496 176.241 177.584 0.255 0.000 1.105 6 A CA -0.607 51.566 52.037 0.226 0.000 0.694 6 A CB 2.282 21.389 19.000 0.178 0.000 1.291 6 A HN 0.582 nan 8.150 nan 0.000 0.410 7 V N 2.179 122.268 119.914 0.292 0.000 2.350 7 V HA 0.394 4.482 4.120 -0.054 0.000 0.285 7 V C -0.210 175.986 176.094 0.171 0.000 1.014 7 V CA -0.326 62.122 62.300 0.246 0.000 0.831 7 V CB 1.091 33.101 31.823 0.312 0.000 1.000 7 V HN 0.988 nan 8.190 nan 0.000 0.433 8 E N 5.381 125.639 120.200 0.097 0.000 2.214 8 E HA 0.689 5.006 4.350 -0.054 0.000 0.274 8 E C -1.405 175.139 176.600 -0.092 0.000 0.977 8 E CA -0.980 55.438 56.400 0.030 0.000 0.827 8 E CB 1.969 31.704 29.700 0.058 0.000 1.130 8 E HN 0.349 nan 8.360 nan 0.000 0.394 9 L N 2.849 123.974 121.223 -0.163 0.000 2.387 9 L HA 0.229 4.536 4.340 -0.054 0.000 0.259 9 L C -0.725 176.135 176.870 -0.017 0.000 1.050 9 L CA -0.349 54.264 54.840 -0.379 0.000 0.922 9 L CB 0.854 42.513 42.059 -0.667 0.000 1.280 9 L HN 0.615 nan 8.230 nan 0.000 0.449 10 D N 0.835 121.212 120.400 -0.039 0.000 2.393 10 D HA 0.082 4.689 4.640 -0.054 0.000 0.232 10 D C 1.372 177.770 176.300 0.162 0.000 1.192 10 D CA 0.131 54.109 54.000 -0.036 0.000 0.882 10 D CB 1.191 41.733 40.800 -0.429 0.000 1.038 10 D HN 0.591 nan 8.370 nan 0.000 0.499 11 T N 1.165 115.891 114.554 0.286 0.000 2.995 11 T HA -0.094 4.223 4.350 -0.054 0.000 0.269 11 T C 0.737 175.605 174.700 0.281 0.000 1.091 11 T CA 0.481 62.736 62.100 0.257 0.000 1.128 11 T CB -0.105 68.900 68.868 0.229 0.000 0.891 11 T HN 0.347 nan 8.240 nan 0.000 0.492 12 Y N 3.506 123.887 120.300 0.135 0.000 2.326 12 Y HA 0.462 4.980 4.550 -0.054 0.000 0.331 12 Y C -2.832 173.137 175.900 0.115 0.000 0.962 12 Y CA -3.172 54.993 58.100 0.108 0.000 1.167 12 Y CB 1.971 40.461 38.460 0.050 0.000 1.148 12 Y HN -0.052 nan 8.280 nan 0.000 0.463 13 P HA 0.156 nan 4.420 nan 0.000 0.276 13 P C -1.366 175.770 177.300 -0.273 0.000 1.253 13 P CA -0.092 62.914 63.100 -0.157 0.000 0.766 13 P CB 0.741 32.331 31.700 -0.182 0.000 0.845 14 N N 1.663 120.340 118.700 -0.038 0.000 3.044 14 N HA 0.128 4.835 4.740 -0.054 0.000 0.254 14 N C 0.996 176.485 175.510 -0.035 0.000 1.253 14 N CA -0.289 52.770 53.050 0.014 0.000 0.944 14 N CB 0.182 38.737 38.487 0.114 0.000 1.217 14 N HN 0.230 nan 8.380 nan 0.000 0.498 15 T N -0.879 113.624 114.554 -0.084 0.000 2.822 15 T HA -0.214 4.104 4.350 -0.054 0.000 0.270 15 T C 1.408 176.075 174.700 -0.054 0.000 1.064 15 T CA 1.517 63.563 62.100 -0.090 0.000 1.131 15 T CB -0.172 68.638 68.868 -0.096 0.000 0.858 15 T HN 0.566 nan 8.240 nan 0.000 0.483 16 D N 2.320 122.704 120.400 -0.026 0.000 2.219 16 D HA -0.098 4.510 4.640 -0.054 0.000 0.205 16 D C 1.569 177.859 176.300 -0.016 0.000 0.970 16 D CA 0.597 54.589 54.000 -0.014 0.000 0.851 16 D CB -0.660 40.143 40.800 0.005 0.000 0.943 16 D HN 0.668 nan 8.370 nan 0.000 0.488 17 I N -4.537 116.026 120.570 -0.013 0.000 3.805 17 I HA 0.625 4.762 4.170 -0.054 0.000 0.337 17 I C 1.059 177.153 176.117 -0.039 0.000 1.539 17 I CA -0.217 61.072 61.300 -0.020 0.000 1.176 17 I CB 0.362 38.359 38.000 -0.004 0.000 1.248 17 I HN 0.043 nan 8.210 nan 0.000 0.437 18 G N 0.534 109.301 108.800 -0.054 0.000 2.141 18 G HA2 -0.235 3.692 3.960 -0.054 0.000 0.242 18 G HA3 -0.235 3.692 3.960 -0.054 0.000 0.242 18 G C -0.325 174.505 174.900 -0.116 0.000 0.982 18 G CA 0.039 45.093 45.100 -0.078 0.000 0.662 18 G HN 0.508 nan 8.290 nan 0.000 0.527 19 D N 1.555 121.882 120.400 -0.121 0.000 2.304 19 D HA 0.484 5.091 4.640 -0.054 0.000 0.247 19 D C -1.321 174.765 176.300 -0.356 0.000 1.089 19 D CA -1.165 52.700 54.000 -0.225 0.000 0.910 19 D CB 1.378 42.137 40.800 -0.068 0.000 1.199 19 D HN 0.193 nan 8.370 nan 0.000 0.426 20 P HA 0.072 nan 4.420 nan 0.000 0.273 20 P C -0.294 176.581 177.300 -0.708 0.000 1.250 20 P CA -0.415 62.268 63.100 -0.695 0.000 0.793 20 P CB 0.506 31.610 31.700 -0.992 0.000 1.011 21 S N -0.110 115.187 115.700 -0.673 0.000 2.967 21 S HA 0.179 4.616 4.470 -0.054 0.000 0.254 21 S C -0.193 174.263 174.600 -0.240 0.000 1.089 21 S CA -0.019 57.967 58.200 -0.356 0.000 1.183 21 S CB -1.592 61.528 63.200 -0.132 0.000 0.848 21 S HN 0.477 nan 8.310 nan 0.000 0.477 22 Y N -3.934 116.394 120.300 0.046 0.000 2.702 22 Y HA 0.541 5.058 4.550 -0.054 0.000 0.336 22 Y C -3.691 172.354 175.900 0.242 0.000 1.203 22 Y CA -3.433 54.723 58.100 0.094 0.000 1.072 22 Y CB -0.292 38.209 38.460 0.069 0.000 1.327 22 Y HN -0.217 nan 8.280 nan 0.000 0.456 23 P HA 0.166 nan 4.420 nan 0.000 0.266 23 P C -0.718 176.976 177.300 0.657 0.000 1.195 23 P CA 0.917 64.252 63.100 0.391 0.000 0.768 23 P CB 0.231 31.997 31.700 0.111 0.000 0.838 24 H N 1.384 120.779 119.070 0.541 0.000 2.960 24 H HA 0.606 5.129 4.556 -0.054 0.000 0.323 24 H C -0.813 174.740 175.328 0.375 0.000 1.326 24 H CA -1.118 55.235 56.048 0.509 0.000 1.124 24 H CB 0.756 30.748 29.762 0.383 0.000 1.853 24 H HN 0.292 nan 8.280 nan 0.000 0.536 25 I N -1.076 119.632 120.570 0.230 0.000 2.603 25 I HA 0.904 5.041 4.170 -0.054 0.000 0.300 25 I C -0.297 175.905 176.117 0.142 0.000 1.017 25 I CA -0.889 60.404 61.300 -0.012 0.000 1.098 25 I CB 2.290 40.183 38.000 -0.179 0.000 1.279 25 I HN 0.821 nan 8.210 nan 0.000 0.437 26 G N 4.528 113.389 108.800 0.101 0.000 2.682 26 G HA2 0.672 4.600 3.960 -0.054 0.000 0.290 26 G HA3 0.672 4.600 3.960 -0.054 0.000 0.290 26 G C -1.625 173.336 174.900 0.101 0.000 1.425 26 G CA -0.824 44.358 45.100 0.136 0.000 0.807 26 G HN 0.630 nan 8.290 nan 0.000 0.482 27 I N 1.471 122.081 120.570 0.068 0.000 2.411 27 I HA 0.267 4.405 4.170 -0.054 0.000 0.284 27 I C -1.211 174.898 176.117 -0.014 0.000 1.012 27 I CA -0.758 60.581 61.300 0.065 0.000 1.119 27 I CB 1.896 39.949 38.000 0.088 0.000 1.261 27 I HN 0.209 nan 8.210 nan 0.000 0.448 28 D N 7.846 128.288 120.400 0.069 0.000 2.280 28 D HA 0.407 5.014 4.640 -0.054 0.000 0.236 28 D C -0.254 176.103 176.300 0.096 0.000 1.082 28 D CA -0.182 53.850 54.000 0.053 0.000 0.834 28 D CB 2.326 43.235 40.800 0.181 0.000 1.100 28 D HN 0.172 nan 8.370 nan 0.000 0.486 29 I N 2.386 122.964 120.570 0.013 0.000 2.428 29 I HA 0.108 4.246 4.170 -0.054 0.000 0.279 29 I C 0.514 176.667 176.117 0.060 0.000 1.040 29 I CA -0.599 60.747 61.300 0.077 0.000 1.171 29 I CB 0.586 38.635 38.000 0.082 0.000 1.312 29 I HN 0.424 nan 8.210 nan 0.000 0.470 30 K N 1.908 122.404 120.400 0.160 0.000 3.069 30 K HA -0.195 4.092 4.320 -0.054 0.000 0.267 30 K C 0.119 176.696 176.600 -0.038 0.000 1.082 30 K CA 0.793 57.186 56.287 0.176 0.000 0.782 30 K CB -0.992 31.576 32.500 0.114 0.000 1.230 30 K HN 0.608 nan 8.250 nan 0.000 0.488 31 S N -0.877 114.594 115.700 -0.382 0.000 2.556 31 S HA 0.265 4.703 4.470 -0.054 0.000 0.280 31 S C 0.091 173.963 174.600 -1.215 0.000 1.141 31 S CA -0.386 57.346 58.200 -0.780 0.000 0.883 31 S CB 2.133 65.123 63.200 -0.350 0.000 1.103 31 S HN 0.164 nan 8.310 nan 0.000 0.453 32 V N 4.359 123.431 119.914 -1.404 0.000 3.217 32 V HA 0.254 4.341 4.120 -0.054 0.000 0.264 32 V C 0.878 176.801 176.094 -0.286 0.000 1.135 32 V CA 1.137 62.985 62.300 -0.752 0.000 1.142 32 V CB -0.513 31.115 31.823 -0.324 0.000 0.754 32 V HN 0.709 nan 8.190 nan 0.000 0.484 33 R N 1.557 121.886 120.500 -0.284 0.000 2.308 33 R HA 0.277 4.585 4.340 -0.054 0.000 0.325 33 R C 0.438 176.651 176.300 -0.144 0.000 1.161 33 R CA -0.064 55.943 56.100 -0.155 0.000 1.022 33 R CB 0.453 30.669 30.300 -0.140 0.000 1.091 33 R HN 0.343 nan 8.270 nan 0.000 0.497 34 S N 2.982 118.633 115.700 -0.083 0.000 2.642 34 S HA -0.065 4.372 4.470 -0.054 0.000 0.308 34 S C 1.236 175.747 174.600 -0.148 0.000 1.255 34 S CA 0.045 58.198 58.200 -0.078 0.000 1.057 34 S CB 0.511 63.721 63.200 0.016 0.000 0.785 34 S HN 0.444 nan 8.310 nan 0.000 0.500 35 K N 1.550 121.784 120.400 -0.277 0.000 2.288 35 K HA 0.072 4.360 4.320 -0.054 0.000 0.201 35 K C 0.501 176.903 176.600 -0.329 0.000 1.048 35 K CA 0.975 56.987 56.287 -0.458 0.000 0.956 35 K CB -0.067 31.765 32.500 -1.113 0.000 0.746 35 K HN 0.515 nan 8.250 nan 0.000 0.461 36 K N 0.200 120.483 120.400 -0.195 0.000 2.561 36 K HA 0.140 4.428 4.320 -0.054 0.000 0.254 36 K C -1.144 175.486 176.600 0.051 0.000 0.942 36 K CA -0.267 56.017 56.287 -0.004 0.000 0.818 36 K CB 1.518 34.088 32.500 0.117 0.000 1.306 36 K HN 0.025 nan 8.250 nan 0.000 0.435 37 T N -0.095 114.513 114.554 0.089 0.000 2.858 37 T HA 0.960 5.278 4.350 -0.054 0.000 0.285 37 T C -0.958 173.852 174.700 0.183 0.000 1.052 37 T CA -0.692 61.503 62.100 0.157 0.000 1.009 37 T CB 1.801 70.751 68.868 0.137 0.000 1.241 37 T HN 0.720 nan 8.240 nan 0.000 0.542 38 A N 0.699 123.673 122.820 0.258 0.000 2.566 38 A HA 0.676 4.963 4.320 -0.054 0.000 0.297 38 A C -0.637 177.156 177.584 0.348 0.000 1.059 38 A CA -0.991 51.189 52.037 0.238 0.000 0.691 38 A CB 1.390 20.491 19.000 0.168 0.000 1.282 38 A HN 1.066 nan 8.150 nan 0.000 0.401 39 K N 0.681 121.223 120.400 0.237 0.000 2.382 39 K HA 0.262 4.549 4.320 -0.054 0.000 0.275 39 K C -1.137 175.649 176.600 0.309 0.000 1.009 39 K CA 0.108 56.482 56.287 0.145 0.000 0.970 39 K CB 0.502 32.739 32.500 -0.439 0.000 0.934 39 K HN 0.676 nan 8.250 nan 0.000 0.479 40 W N 4.384 125.776 121.300 0.154 0.000 2.715 40 W HA 0.318 4.945 4.660 -0.054 0.000 0.331 40 W C -1.507 175.094 176.519 0.137 0.000 1.031 40 W CA -1.078 56.357 57.345 0.149 0.000 1.237 40 W CB 0.561 30.124 29.460 0.172 0.000 1.378 40 W HN 0.568 nan 8.180 nan 0.000 0.454 41 N N 6.186 124.889 118.700 0.004 0.000 2.663 41 N HA 0.088 4.795 4.740 -0.054 0.000 0.250 41 N C 0.408 175.633 175.510 -0.475 0.000 1.129 41 N CA -0.306 52.627 53.050 -0.194 0.000 0.995 41 N CB 0.465 38.912 38.487 -0.066 0.000 1.324 41 N HN 0.245 nan 8.380 nan 0.000 0.512 42 M N 1.710 120.786 119.600 -0.875 0.000 2.239 42 M HA 0.005 4.453 4.480 -0.054 0.000 0.348 42 M C -0.422 175.569 176.300 -0.514 0.000 1.239 42 M CA 0.628 55.357 55.300 -0.951 0.000 1.114 42 M CB 0.321 32.244 32.600 -1.128 0.000 1.641 42 M HN 0.464 nan 8.290 nan 0.000 0.453 43 Q N 3.707 123.157 119.800 -0.584 0.000 2.462 43 Q HA 0.213 4.520 4.340 -0.054 0.000 0.247 43 Q C -0.627 175.218 176.000 -0.257 0.000 1.044 43 Q CA -0.528 54.919 55.803 -0.593 0.000 0.803 43 Q CB 0.655 28.747 28.738 -1.076 0.000 1.190 43 Q HN 0.574 nan 8.270 nan 0.000 0.507 44 N N 1.171 119.784 118.700 -0.146 0.000 2.359 44 N HA -0.013 4.694 4.740 -0.054 0.000 0.261 44 N C 0.963 176.465 175.510 -0.014 0.000 1.267 44 N CA 2.013 55.042 53.050 -0.035 0.000 0.864 44 N CB 0.516 38.979 38.487 -0.040 0.000 1.063 44 N HN 0.814 nan 8.380 nan 0.000 0.474 45 G N 2.226 111.057 108.800 0.053 0.000 2.217 45 G HA2 -0.228 3.699 3.960 -0.054 0.000 0.246 45 G HA3 -0.228 3.699 3.960 -0.054 0.000 0.246 45 G C -0.260 174.681 174.900 0.069 0.000 0.990 45 G CA 0.250 45.383 45.100 0.053 0.000 0.627 45 G HN 0.626 nan 8.290 nan 0.000 0.522 46 K N 0.603 121.054 120.400 0.085 0.000 2.123 46 K HA 0.680 4.968 4.320 -0.054 0.000 0.259 46 K C 0.235 176.991 176.600 0.260 0.000 0.960 46 K CA -0.839 55.531 56.287 0.138 0.000 0.872 46 K CB 2.161 34.694 32.500 0.055 0.000 1.079 46 K HN 0.132 nan 8.250 nan 0.000 0.440 47 V N 2.132 122.124 119.914 0.130 0.000 2.455 47 V HA 0.282 4.370 4.120 -0.054 0.000 0.273 47 V C 0.943 176.858 176.094 -0.298 0.000 1.045 47 V CA -0.154 62.105 62.300 -0.068 0.000 0.976 47 V CB 0.832 32.625 31.823 -0.050 0.000 0.993 47 V HN 0.862 nan 8.190 nan 0.000 0.475 48 G N 3.654 111.840 108.800 -1.024 0.000 2.552 48 G HA2 0.696 4.624 3.960 -0.054 0.000 0.318 48 G HA3 0.696 4.624 3.960 -0.054 0.000 0.318 48 G C -0.638 173.560 174.900 -1.170 0.000 1.240 48 G CA -0.425 43.756 45.100 -1.531 0.000 1.002 48 G HN 0.589 nan 8.290 nan 0.000 0.493 49 T N -0.447 113.695 114.554 -0.687 0.000 2.952 49 T HA 0.651 4.969 4.350 -0.054 0.000 0.305 49 T C -0.593 173.868 174.700 -0.398 0.000 1.064 49 T CA -0.087 61.746 62.100 -0.446 0.000 1.008 49 T CB 1.721 70.363 68.868 -0.378 0.000 1.078 49 T HN 1.004 nan 8.240 nan 0.000 0.459 50 A N 2.837 125.286 122.820 -0.618 0.000 2.356 50 A HA 0.767 5.055 4.320 -0.054 0.000 0.310 50 A C -1.092 176.102 177.584 -0.651 0.000 1.075 50 A CA -0.742 50.903 52.037 -0.653 0.000 0.746 50 A CB 0.915 19.331 19.000 -0.974 0.000 1.221 50 A HN 0.878 nan 8.150 nan 0.000 0.443 51 H N 1.875 120.829 119.070 -0.192 0.000 2.547 51 H HA 0.561 5.085 4.556 -0.054 0.000 0.342 51 H C -1.262 174.022 175.328 -0.074 0.000 1.048 51 H CA -0.246 55.736 56.048 -0.111 0.000 1.204 51 H CB 1.619 31.335 29.762 -0.077 0.000 1.493 51 H HN 0.506 nan 8.280 nan 0.000 0.511 52 I N 4.428 125.031 120.570 0.056 0.000 2.569 52 I HA 0.385 4.523 4.170 -0.054 0.000 0.296 52 I C 0.075 176.226 176.117 0.056 0.000 1.028 52 I CA -0.607 60.734 61.300 0.069 0.000 1.082 52 I CB 2.054 40.090 38.000 0.060 0.000 1.264 52 I HN 0.451 nan 8.210 nan 0.000 0.429 53 I N 2.335 122.923 120.570 0.030 0.000 2.775 53 I HA 0.604 4.741 4.170 -0.054 0.000 0.295 53 I C -1.923 174.098 176.117 -0.160 0.000 1.287 53 I CA -0.942 60.298 61.300 -0.100 0.000 1.029 53 I CB 2.347 40.289 38.000 -0.096 0.000 1.282 53 I HN 0.597 nan 8.210 nan 0.000 0.426 54 Y N 4.398 124.340 120.300 -0.597 0.000 2.544 54 Y HA 0.642 5.160 4.550 -0.052 0.000 0.342 54 Y C -1.803 173.829 175.900 -0.446 0.000 1.062 54 Y CA -0.592 57.172 58.100 -0.561 0.000 1.023 54 Y CB 2.122 40.045 38.460 -0.894 0.000 1.308 54 Y HN 0.915 nan 8.280 nan 0.000 0.457 55 N N 0.382 118.496 118.700 -0.976 0.000 2.308 55 N HA 0.273 4.980 4.740 -0.054 0.000 0.283 55 N C -0.454 174.591 175.510 -0.775 0.000 1.105 55 N CA -0.233 52.437 53.050 -0.634 0.000 0.840 55 N CB 1.747 40.020 38.487 -0.358 0.000 1.633 55 N HN 0.458 nan 8.380 nan 0.000 0.476 56 S N 0.198 115.660 115.700 -0.396 0.000 2.474 56 S HA -0.106 4.331 4.470 -0.054 0.000 0.235 56 S C 1.295 175.774 174.600 -0.203 0.000 0.997 56 S CA 0.892 58.950 58.200 -0.237 0.000 0.949 56 S CB -0.552 62.617 63.200 -0.051 0.000 0.766 56 S HN 0.385 nan 8.310 nan 0.000 0.517 57 V N 2.413 122.202 119.914 -0.207 0.000 2.270 57 V HA -0.110 3.978 4.120 -0.054 0.000 0.245 57 V C 2.343 178.341 176.094 -0.160 0.000 1.043 57 V CA 2.073 64.282 62.300 -0.151 0.000 1.014 57 V CB -0.686 31.059 31.823 -0.130 0.000 0.645 57 V HN 0.444 nan 8.190 nan 0.000 0.447 58 D N -0.650 119.623 120.400 -0.212 0.000 2.240 58 D HA 0.014 4.621 4.640 -0.054 0.000 0.206 58 D C 1.035 177.219 176.300 -0.194 0.000 0.963 58 D CA 0.341 54.232 54.000 -0.183 0.000 0.863 58 D CB -0.114 40.576 40.800 -0.184 0.000 0.973 58 D HN 0.400 nan 8.370 nan 0.000 0.501 59 K N 0.030 120.231 120.400 -0.331 0.000 3.125 59 K HA -0.211 4.076 4.320 -0.054 0.000 0.268 59 K C 0.076 176.648 176.600 -0.047 0.000 1.078 59 K CA 0.278 56.421 56.287 -0.239 0.000 0.775 59 K CB -1.082 31.399 32.500 -0.032 0.000 1.253 59 K HN 0.124 nan 8.250 nan 0.000 0.486 60 R N 1.123 121.531 120.500 -0.152 0.000 2.534 60 R HA 0.401 4.708 4.340 -0.054 0.000 0.301 60 R C -1.218 175.169 176.300 0.145 0.000 0.961 60 R CA -0.893 55.214 56.100 0.012 0.000 0.871 60 R CB 0.984 31.252 30.300 -0.053 0.000 1.170 60 R HN 0.103 nan 8.270 nan 0.000 0.446 61 L N 2.920 124.314 121.223 0.286 0.000 2.265 61 L HA 0.460 4.767 4.340 -0.054 0.000 0.289 61 L C -1.154 175.840 176.870 0.206 0.000 1.033 61 L CA 0.357 55.389 54.840 0.320 0.000 0.814 61 L CB 1.652 43.931 42.059 0.368 0.000 1.203 61 L HN 0.529 nan 8.230 nan 0.000 0.423 62 S N 3.271 119.055 115.700 0.139 0.000 2.600 62 S HA 0.986 5.423 4.470 -0.054 0.000 0.300 62 S C -0.834 173.827 174.600 0.103 0.000 1.087 62 S CA -0.370 57.893 58.200 0.105 0.000 0.965 62 S CB 1.875 65.105 63.200 0.050 0.000 1.089 62 S HN 0.919 nan 8.310 nan 0.000 0.496 63 A N 1.195 124.068 122.820 0.087 0.000 2.549 63 A HA 0.829 5.116 4.320 -0.054 0.000 0.297 63 A C -1.662 175.944 177.584 0.037 0.000 1.061 63 A CA -0.661 51.415 52.037 0.065 0.000 0.690 63 A CB 1.374 20.415 19.000 0.069 0.000 1.287 63 A HN 0.658 nan 8.150 nan 0.000 0.402 64 V N 1.435 121.363 119.914 0.024 0.000 2.612 64 V HA 0.505 4.592 4.120 -0.054 0.000 0.301 64 V C -0.690 175.385 176.094 -0.031 0.000 1.059 64 V CA -0.590 61.727 62.300 0.028 0.000 0.886 64 V CB 1.471 33.347 31.823 0.089 0.000 1.007 64 V HN 0.751 nan 8.190 nan 0.000 0.426 65 V N 3.922 123.793 119.914 -0.072 0.000 2.459 65 V HA 0.877 4.964 4.120 -0.054 0.000 0.295 65 V C 0.123 176.230 176.094 0.021 0.000 1.029 65 V CA -0.196 62.031 62.300 -0.121 0.000 0.874 65 V CB 1.858 33.465 31.823 -0.360 0.000 0.985 65 V HN 1.081 nan 8.190 nan 0.000 0.438 66 S N 3.639 119.322 115.700 -0.029 0.000 2.579 66 S HA 0.819 5.256 4.470 -0.054 0.000 0.272 66 S C -1.597 172.921 174.600 -0.136 0.000 1.141 66 S CA -0.823 57.398 58.200 0.034 0.000 0.843 66 S CB 1.645 64.882 63.200 0.062 0.000 1.122 66 S HN 0.411 nan 8.310 nan 0.000 0.468 67 Y N 0.865 121.223 120.300 0.096 0.000 2.485 67 Y HA 0.627 5.145 4.550 -0.054 0.000 0.345 67 Y C -2.355 173.563 175.900 0.030 0.000 0.998 67 Y CA -2.181 55.944 58.100 0.042 0.000 1.059 67 Y CB 1.734 40.229 38.460 0.059 0.000 1.234 67 Y HN 0.515 nan 8.280 nan 0.000 0.461 68 P HA 0.021 nan 4.420 nan 0.000 0.268 68 P C -0.802 176.557 177.300 0.098 0.000 1.204 68 P CA 0.381 63.543 63.100 0.103 0.000 0.768 68 P CB 0.489 32.232 31.700 0.072 0.000 0.842 69 N N -1.216 117.527 118.700 0.073 0.000 2.800 69 N HA -0.157 4.551 4.740 -0.054 0.000 0.250 69 N C -0.171 175.376 175.510 0.062 0.000 1.078 69 N CA 0.876 53.959 53.050 0.055 0.000 0.804 69 N CB -1.421 37.089 38.487 0.039 0.000 1.135 69 N HN 0.699 nan 8.380 nan 0.000 0.565 70 A N -0.422 122.455 122.820 0.094 0.000 2.479 70 A HA 0.675 4.962 4.320 -0.054 0.000 0.296 70 A C -0.765 176.887 177.584 0.113 0.000 1.121 70 A CA -0.664 51.433 52.037 0.101 0.000 0.743 70 A CB 1.181 20.262 19.000 0.135 0.000 1.323 70 A HN 0.074 nan 8.150 nan 0.000 0.415 71 D N 0.823 121.285 120.400 0.104 0.000 2.371 71 D HA 0.468 5.075 4.640 -0.054 0.000 0.242 71 D C 0.571 176.961 176.300 0.150 0.000 1.218 71 D CA 0.678 54.740 54.000 0.102 0.000 0.945 71 D CB 0.741 41.589 40.800 0.079 0.000 1.137 71 D HN 0.598 nan 8.370 nan 0.000 0.464 72 S N -1.066 114.714 115.700 0.132 0.000 2.607 72 S HA 0.827 5.265 4.470 -0.054 0.000 0.303 72 S C -0.673 174.016 174.600 0.149 0.000 1.086 72 S CA -1.075 57.217 58.200 0.153 0.000 0.995 72 S CB 1.841 65.106 63.200 0.108 0.000 1.084 72 S HN 0.516 nan 8.310 nan 0.000 0.507 73 A N 1.267 124.187 122.820 0.165 0.000 2.324 73 A HA 0.815 5.102 4.320 -0.054 0.000 0.330 73 A C -0.163 177.467 177.584 0.077 0.000 1.165 73 A CA -0.671 51.453 52.037 0.145 0.000 0.813 73 A CB 0.908 20.037 19.000 0.216 0.000 1.197 73 A HN 0.814 nan 8.150 nan 0.000 0.484 74 T N 0.783 115.382 114.554 0.075 0.000 2.912 74 T HA 0.579 4.897 4.350 -0.054 0.000 0.299 74 T C -1.360 173.384 174.700 0.074 0.000 1.052 74 T CA -0.418 61.718 62.100 0.060 0.000 0.996 74 T CB 1.544 70.444 68.868 0.054 0.000 1.070 74 T HN 1.092 nan 8.240 nan 0.000 0.465 75 V N 2.189 122.149 119.914 0.077 0.000 2.808 75 V HA 0.810 4.897 4.120 -0.054 0.000 0.308 75 V C -1.338 174.827 176.094 0.118 0.000 1.099 75 V CA -0.260 62.102 62.300 0.103 0.000 0.920 75 V CB 2.311 34.200 31.823 0.112 0.000 1.014 75 V HN 0.973 nan 8.190 nan 0.000 0.425 76 S N 5.324 121.107 115.700 0.139 0.000 2.549 76 S HA 0.778 5.216 4.470 -0.054 0.000 0.280 76 S C -1.850 172.891 174.600 0.234 0.000 1.109 76 S CA -0.469 57.823 58.200 0.153 0.000 0.905 76 S CB 1.834 65.089 63.200 0.091 0.000 1.081 76 S HN 0.838 nan 8.310 nan 0.000 0.477 77 Y N 1.312 121.666 120.300 0.089 0.000 2.401 77 Y HA 0.292 4.810 4.550 -0.055 0.000 0.330 77 Y C -1.273 174.688 175.900 0.101 0.000 1.071 77 Y CA -0.774 57.379 58.100 0.088 0.000 1.049 77 Y CB 1.188 39.706 38.460 0.097 0.000 1.239 77 Y HN 0.595 nan 8.280 nan 0.000 0.437 78 D N 4.857 124.930 120.400 -0.546 0.000 2.358 78 D HA 0.321 4.929 4.640 -0.054 0.000 0.258 78 D C -1.165 174.904 176.300 -0.385 0.000 1.223 78 D CA 0.871 54.654 54.000 -0.362 0.000 0.886 78 D CB 1.397 42.005 40.800 -0.319 0.000 1.120 78 D HN 0.376 nan 8.370 nan 0.000 0.482 79 V N 3.527 123.426 119.914 -0.025 0.000 2.852 79 V HA 0.097 4.185 4.120 -0.054 0.000 0.300 79 V C -1.476 174.734 176.094 0.193 0.000 1.205 79 V CA -0.872 61.484 62.300 0.093 0.000 0.940 79 V CB 2.423 34.385 31.823 0.231 0.000 1.047 79 V HN 0.369 nan 8.190 nan 0.000 0.429 80 D N 5.658 126.126 120.400 0.112 0.000 2.456 80 D HA 0.290 4.898 4.640 -0.054 0.000 0.219 80 D C 1.145 177.472 176.300 0.045 0.000 1.126 80 D CA -0.175 53.891 54.000 0.109 0.000 0.890 80 D CB 1.211 42.021 40.800 0.016 0.000 1.025 80 D HN 0.600 nan 8.370 nan 0.000 0.511 81 L N 2.363 123.612 121.223 0.043 0.000 2.549 81 L HA -0.119 4.188 4.340 -0.054 0.000 0.230 81 L C 1.085 177.888 176.870 -0.111 0.000 1.162 81 L CA 0.560 55.377 54.840 -0.038 0.000 0.834 81 L CB -0.094 41.868 42.059 -0.161 0.000 0.947 81 L HN 0.274 nan 8.230 nan 0.000 0.452 82 D N -0.501 119.696 120.400 -0.339 0.000 2.277 82 D HA -0.108 4.500 4.640 -0.054 0.000 0.208 82 D C 1.574 177.530 176.300 -0.574 0.000 0.962 82 D CA 0.743 54.153 54.000 -0.983 0.000 0.865 82 D CB -0.145 40.060 40.800 -0.992 0.000 0.939 82 D HN 0.239 nan 8.370 nan 0.000 0.510 83 N N -0.277 118.277 118.700 -0.243 0.000 2.280 83 N HA 0.039 4.747 4.740 -0.054 0.000 0.192 83 N C 1.355 176.864 175.510 -0.002 0.000 1.109 83 N CA 0.082 53.069 53.050 -0.105 0.000 0.855 83 N CB 1.156 39.603 38.487 -0.066 0.000 0.974 83 N HN 0.064 nan 8.380 nan 0.000 0.482 84 V N -0.031 119.900 119.914 0.029 0.000 2.721 84 V HA 0.253 4.341 4.120 -0.054 0.000 0.236 84 V C 0.920 177.102 176.094 0.147 0.000 1.116 84 V CA 0.468 62.821 62.300 0.089 0.000 1.148 84 V CB 0.373 32.252 31.823 0.093 0.000 0.886 84 V HN -0.004 nan 8.190 nan 0.000 0.490 85 L N 1.872 123.220 121.223 0.208 0.000 2.387 85 L HA 0.442 4.750 4.340 -0.054 0.000 0.266 85 L C -2.326 174.849 176.870 0.509 0.000 1.059 85 L CA -1.743 53.273 54.840 0.292 0.000 0.801 85 L CB 1.266 43.492 42.059 0.277 0.000 1.223 85 L HN 0.130 nan 8.230 nan 0.000 0.456 86 P HA 0.155 nan 4.420 nan 0.000 0.278 86 P C -0.192 177.101 177.300 -0.011 0.000 1.258 86 P CA -0.480 62.801 63.100 0.301 0.000 0.811 86 P CB 1.003 32.800 31.700 0.163 0.000 1.063 87 E N 0.210 120.040 120.200 -0.616 0.000 2.070 87 E HA -0.176 4.141 4.350 -0.054 0.000 0.197 87 E C -0.162 176.080 176.600 -0.596 0.000 1.004 87 E CA 1.666 57.309 56.400 -1.260 0.000 0.805 87 E CB -0.103 29.002 29.700 -0.991 0.000 0.744 87 E HN 0.499 nan 8.360 nan 0.000 0.451 88 W N 0.576 121.722 121.300 -0.256 0.000 2.478 88 W HA 0.344 4.977 4.660 -0.045 0.000 0.318 88 W C -0.105 176.370 176.519 -0.074 0.000 1.062 88 W CA -0.694 56.564 57.345 -0.145 0.000 1.210 88 W CB 1.216 30.558 29.460 -0.197 0.000 1.325 88 W HN -0.209 nan 8.180 nan 0.000 0.496 89 V N 0.404 120.424 119.914 0.177 0.000 3.156 89 V HA 0.702 4.790 4.120 -0.054 0.000 0.310 89 V C -0.756 175.383 176.094 0.075 0.000 1.234 89 V CA -1.786 60.571 62.300 0.096 0.000 1.065 89 V CB 2.179 34.028 31.823 0.042 0.000 1.088 89 V HN 0.542 nan 8.190 nan 0.000 0.451 90 R N -0.145 120.354 120.500 -0.000 0.000 2.807 90 R HA 0.846 5.153 4.340 -0.054 0.000 0.276 90 R C -1.368 174.819 176.300 -0.188 0.000 0.979 90 R CA -0.543 55.530 56.100 -0.046 0.000 0.928 90 R CB 2.337 32.608 30.300 -0.048 0.000 1.191 90 R HN 1.044 nan 8.270 nan 0.000 0.471 91 V N -0.993 118.777 119.914 -0.240 0.000 2.680 91 V HA 1.021 5.108 4.120 -0.054 0.000 0.309 91 V C -0.173 175.699 176.094 -0.370 0.000 1.052 91 V CA -0.392 61.625 62.300 -0.471 0.000 0.908 91 V CB 1.666 33.184 31.823 -0.508 0.000 1.001 91 V HN 0.915 nan 8.190 nan 0.000 0.431 92 G N 2.494 110.714 108.800 -0.967 0.000 2.548 92 G HA2 0.629 4.557 3.960 -0.054 0.000 0.301 92 G HA3 0.629 4.557 3.960 -0.054 0.000 0.301 92 G C -1.905 172.379 174.900 -1.028 0.000 1.349 92 G CA -1.026 43.602 45.100 -0.785 0.000 0.792 92 G HN 0.884 nan 8.290 nan 0.000 0.481 93 L N 0.390 121.164 121.223 -0.748 0.000 2.334 93 L HA 0.814 5.121 4.340 -0.054 0.000 0.273 93 L C 0.201 176.990 176.870 -0.136 0.000 1.013 93 L CA -0.855 53.646 54.840 -0.564 0.000 0.816 93 L CB 2.102 43.627 42.059 -0.891 0.000 1.278 93 L HN 0.593 nan 8.230 nan 0.000 0.431 94 S N 1.146 116.793 115.700 -0.088 0.000 2.588 94 S HA 0.960 5.398 4.470 -0.054 0.000 0.275 94 S C -1.503 173.012 174.600 -0.141 0.000 1.130 94 S CA -0.142 58.001 58.200 -0.095 0.000 0.855 94 S CB 2.091 65.187 63.200 -0.172 0.000 1.116 94 S HN 0.857 nan 8.310 nan 0.000 0.472 95 A N 1.466 124.210 122.820 -0.128 0.000 2.599 95 A HA 0.821 5.109 4.320 -0.054 0.000 0.294 95 A C -0.706 176.832 177.584 -0.076 0.000 1.055 95 A CA -0.179 51.802 52.037 -0.093 0.000 0.683 95 A CB 1.007 19.955 19.000 -0.086 0.000 1.278 95 A HN 1.796 nan 8.150 nan 0.000 0.412 96 S N -0.398 115.273 115.700 -0.047 0.000 2.638 96 S HA 0.957 5.394 4.470 -0.054 0.000 0.274 96 S C -0.378 174.208 174.600 -0.022 0.000 1.157 96 S CA 0.130 58.304 58.200 -0.043 0.000 0.826 96 S CB 1.621 64.793 63.200 -0.046 0.000 1.139 96 S HN 2.260 nan 8.310 nan 0.000 0.474 97 T N -2.324 112.209 114.554 -0.035 0.000 2.865 97 T HA 0.909 5.226 4.350 -0.054 0.000 0.294 97 T C 0.329 174.984 174.700 -0.074 0.000 1.119 97 T CA -0.234 61.842 62.100 -0.040 0.000 1.007 97 T CB 1.206 70.055 68.868 -0.030 0.000 1.225 97 T HN 1.340 nan 8.240 nan 0.000 0.515 98 G N -0.205 108.524 108.800 -0.117 0.000 3.418 98 G HA2 0.458 4.385 3.960 -0.054 0.000 0.179 98 G HA3 0.458 4.385 3.960 -0.054 0.000 0.179 98 G C 0.366 175.124 174.900 -0.237 0.000 1.212 98 G CA -0.064 44.937 45.100 -0.165 0.000 0.935 98 G HN 0.752 nan 8.290 nan 0.000 0.716 99 L N -0.311 120.677 121.223 -0.391 0.000 2.056 99 L HA 0.336 4.643 4.340 -0.054 0.000 0.207 99 L C 0.410 176.871 176.870 -0.683 0.000 1.078 99 L CA 0.924 55.410 54.840 -0.590 0.000 0.749 99 L CB -0.652 40.873 42.059 -0.890 0.000 0.901 99 L HN 0.322 nan 8.230 nan 0.000 0.433 100 Y N 0.456 120.634 120.300 -0.203 0.000 2.403 100 Y HA 0.503 5.020 4.550 -0.054 0.000 0.323 100 Y C 0.469 176.308 175.900 -0.102 0.000 1.226 100 Y CA -1.036 56.978 58.100 -0.143 0.000 1.235 100 Y CB 0.721 39.060 38.460 -0.201 0.000 1.248 100 Y HN 0.044 nan 8.280 nan 0.000 0.489 101 K N 0.423 120.894 120.400 0.118 0.000 2.399 101 K HA 0.833 5.121 4.320 -0.054 0.000 0.260 101 K C -1.498 175.157 176.600 0.093 0.000 1.049 101 K CA -1.042 55.284 56.287 0.066 0.000 0.890 101 K CB 3.301 35.820 32.500 0.031 0.000 1.430 101 K HN 0.783 nan 8.250 nan 0.000 0.459 102 E N -0.385 119.860 120.200 0.075 0.000 2.398 102 E HA 0.123 4.440 4.350 -0.054 0.000 0.280 102 E C -1.479 175.167 176.600 0.077 0.000 1.122 102 E CA -0.969 55.484 56.400 0.089 0.000 0.873 102 E CB 1.076 30.845 29.700 0.115 0.000 1.294 102 E HN 0.708 nan 8.360 nan 0.000 0.435 103 T N -0.374 114.233 114.554 0.088 0.000 2.909 103 T HA 0.445 4.763 4.350 -0.054 0.000 0.289 103 T C -0.089 174.673 174.700 0.104 0.000 1.005 103 T CA -0.680 61.468 62.100 0.080 0.000 1.084 103 T CB 0.364 69.284 68.868 0.087 0.000 0.975 103 T HN 0.504 nan 8.240 nan 0.000 0.509 104 N N 0.967 119.712 118.700 0.075 0.000 2.735 104 N HA 0.241 4.949 4.740 -0.054 0.000 0.312 104 N C -0.972 174.575 175.510 0.061 0.000 1.843 104 N CA -0.492 52.604 53.050 0.076 0.000 0.945 104 N CB 0.835 39.333 38.487 0.018 0.000 1.299 104 N HN 0.597 nan 8.380 nan 0.000 0.489 105 T N 1.203 115.826 114.554 0.115 0.000 2.814 105 T HA 0.236 4.553 4.350 -0.054 0.000 0.297 105 T C 0.257 175.055 174.700 0.164 0.000 0.956 105 T CA -0.034 62.127 62.100 0.103 0.000 1.123 105 T CB 0.887 69.827 68.868 0.120 0.000 0.902 105 T HN 0.087 nan 8.240 nan 0.000 0.528 106 I N 4.486 125.111 120.570 0.092 0.000 2.354 106 I HA 0.227 4.364 4.170 -0.054 0.000 0.292 106 I C 0.448 176.738 176.117 0.288 0.000 0.989 106 I CA -0.731 60.681 61.300 0.186 0.000 1.188 106 I CB 1.474 39.478 38.000 0.006 0.000 1.342 106 I HN 0.532 nan 8.210 nan 0.000 0.457 107 L N 4.569 126.019 121.223 0.380 0.000 2.513 107 L HA 0.145 4.453 4.340 -0.054 0.000 0.222 107 L C 0.761 177.931 176.870 0.501 0.000 1.096 107 L CA 0.566 55.638 54.840 0.388 0.000 0.857 107 L CB -0.287 41.913 42.059 0.235 0.000 1.026 107 L HN 0.793 nan 8.230 nan 0.000 0.469 108 S N -2.996 113.055 115.700 0.585 0.000 2.595 108 S HA 0.554 4.991 4.470 -0.054 0.000 0.270 108 S C -2.127 172.913 174.600 0.734 0.000 1.145 108 S CA -0.844 57.658 58.200 0.502 0.000 0.825 108 S CB 1.502 64.872 63.200 0.283 0.000 1.107 108 S HN 0.086 nan 8.310 nan 0.000 0.461 109 W N 1.787 123.361 121.300 0.456 0.000 3.953 109 W HA 0.663 5.287 4.660 -0.061 0.000 0.286 109 W C -1.582 175.183 176.519 0.411 0.000 1.256 109 W CA 0.133 57.797 57.345 0.532 0.000 1.244 109 W CB 1.182 31.066 29.460 0.707 0.000 1.262 109 W HN 1.450 nan 8.180 nan 0.000 0.522 110 S N 4.352 120.148 115.700 0.161 0.000 2.595 110 S HA 0.907 5.345 4.470 -0.054 0.000 0.281 110 S C -1.624 172.710 174.600 -0.444 0.000 1.117 110 S CA -0.712 57.295 58.200 -0.322 0.000 0.873 110 S CB 2.808 65.914 63.200 -0.157 0.000 1.108 110 S HN 0.908 nan 8.310 nan 0.000 0.477 111 F N 0.243 119.493 119.950 -1.167 0.000 2.628 111 F HA 0.683 5.181 4.527 -0.048 0.000 0.309 111 F C -1.511 173.876 175.800 -0.687 0.000 1.108 111 F CA 0.015 57.474 58.000 -0.902 0.000 0.971 111 F CB 2.010 40.252 39.000 -1.263 0.000 1.279 111 F HN 0.787 nan 8.300 nan 0.000 0.441 112 T N 3.300 117.245 114.554 -1.016 0.000 2.971 112 T HA 0.561 4.879 4.350 -0.054 0.000 0.304 112 T C -1.537 172.699 174.700 -0.773 0.000 1.038 112 T CA -0.792 60.949 62.100 -0.599 0.000 1.007 112 T CB 1.650 70.380 68.868 -0.230 0.000 1.055 112 T HN 0.611 nan 8.240 nan 0.000 0.451 113 S N 2.172 117.626 115.700 -0.411 0.000 2.547 113 S HA 0.715 5.153 4.470 -0.054 0.000 0.281 113 S C -1.565 173.021 174.600 -0.024 0.000 1.118 113 S CA -0.794 57.313 58.200 -0.155 0.000 0.947 113 S CB 0.766 64.005 63.200 0.065 0.000 1.053 113 S HN 0.598 nan 8.310 nan 0.000 0.482 114 K N 2.524 122.926 120.400 0.003 0.000 2.482 114 K HA 0.535 4.823 4.320 -0.054 0.000 0.251 114 K C -1.863 174.741 176.600 0.007 0.000 0.936 114 K CA -0.801 55.485 56.287 -0.002 0.000 0.791 114 K CB 2.019 34.501 32.500 -0.030 0.000 1.213 114 K HN 0.375 nan 8.250 nan 0.000 0.428 115 L N 3.850 125.066 121.223 -0.012 0.000 2.353 115 L HA 0.356 4.664 4.340 -0.054 0.000 0.270 115 L C -0.813 176.039 176.870 -0.030 0.000 1.003 115 L CA -0.136 54.680 54.840 -0.040 0.000 0.862 115 L CB 0.735 42.718 42.059 -0.127 0.000 1.221 115 L HN 0.497 nan 8.230 nan 0.000 0.430 124 N N -0.463 118.250 118.700 0.021 0.000 2.635 124 N HA 0.716 5.424 4.740 -0.054 0.000 0.260 124 N C -1.537 173.997 175.510 0.041 0.000 1.078 124 N CA -0.354 52.723 53.050 0.045 0.000 1.012 124 N CB 2.057 40.578 38.487 0.057 0.000 1.677 124 N HN 1.147 nan 8.380 nan 0.000 0.514 125 A N 0.914 123.770 122.820 0.061 0.000 2.539 125 A HA 0.847 5.135 4.320 -0.054 0.000 0.296 125 A C -1.875 175.771 177.584 0.102 0.000 1.073 125 A CA -0.481 51.590 52.037 0.057 0.000 0.700 125 A CB 1.533 20.546 19.000 0.022 0.000 1.296 125 A HN 0.487 nan 8.150 nan 0.000 0.405 126 L N 1.109 122.399 121.223 0.111 0.000 2.431 126 L HA 0.843 5.151 4.340 -0.054 0.000 0.266 126 L C -1.118 175.819 176.870 0.113 0.000 0.978 126 L CA -0.073 54.869 54.840 0.171 0.000 0.822 126 L CB 2.048 44.279 42.059 0.288 0.000 1.310 126 L HN 0.991 nan 8.230 nan 0.000 0.409 127 H N 3.944 123.001 119.070 -0.021 0.000 3.029 127 H HA 0.711 5.235 4.556 -0.052 0.000 0.358 127 H C -1.878 173.350 175.328 -0.167 0.000 1.129 127 H CA -0.610 55.331 56.048 -0.178 0.000 1.230 127 H CB 1.369 31.028 29.762 -0.172 0.000 1.827 127 H HN 0.512 nan 8.280 nan 0.000 0.530 128 F N 3.060 122.338 119.950 -1.120 0.000 2.613 128 F HA 0.634 5.132 4.527 -0.048 0.000 0.310 128 F C -1.660 173.393 175.800 -1.244 0.000 1.085 128 F CA -1.344 55.968 58.000 -1.147 0.000 0.945 128 F CB 1.774 39.997 39.000 -1.295 0.000 1.298 128 F HN 0.622 nan 8.300 nan 0.000 0.455 129 M N 3.389 122.520 119.600 -0.782 0.000 2.324 129 M HA 0.645 5.093 4.480 -0.054 0.000 0.288 129 M C -2.543 173.375 176.300 -0.636 0.000 1.097 129 M CA -0.366 54.589 55.300 -0.576 0.000 0.928 129 M CB 1.882 34.322 32.600 -0.267 0.000 1.648 129 M HN 0.642 nan 8.290 nan 0.000 0.460 130 F N 3.888 123.781 119.950 -0.095 0.000 2.434 130 F HA 0.412 4.906 4.527 -0.056 0.000 0.367 130 F C 0.577 176.209 175.800 -0.279 0.000 1.093 130 F CA -0.715 57.116 58.000 -0.281 0.000 1.085 130 F CB 0.722 39.418 39.000 -0.506 0.000 1.322 130 F HN 0.620 nan 8.300 nan 0.000 0.452 131 N N 2.118 120.786 118.700 -0.053 0.000 2.398 131 N HA 0.011 4.718 4.740 -0.054 0.000 0.188 131 N C -0.359 175.123 175.510 -0.047 0.000 1.122 131 N CA 0.301 53.342 53.050 -0.015 0.000 0.866 131 N CB 0.230 38.721 38.487 0.006 0.000 0.970 131 N HN 0.756 nan 8.380 nan 0.000 0.462 132 Q N -1.747 117.940 119.800 -0.187 0.000 2.721 132 Q HA 0.375 4.682 4.340 -0.054 0.000 0.282 132 Q C -1.756 174.039 176.000 -0.342 0.000 0.932 132 Q CA -0.817 54.904 55.803 -0.138 0.000 0.816 132 Q CB 0.570 29.310 28.738 0.004 0.000 1.506 132 Q HN -0.144 nan 8.270 nan 0.000 0.399 133 F N 0.989 121.007 119.950 0.114 0.000 2.520 133 F HA 0.650 5.143 4.527 -0.056 0.000 0.322 133 F C 0.089 175.916 175.800 0.044 0.000 1.103 133 F CA -0.516 57.518 58.000 0.057 0.000 0.926 133 F CB 2.460 41.469 39.000 0.016 0.000 1.154 133 F HN 0.717 nan 8.300 nan 0.000 0.453 134 S N 0.702 116.523 115.700 0.202 0.000 2.693 134 S HA 0.560 4.998 4.470 -0.054 0.000 0.276 134 S C 1.125 175.784 174.600 0.098 0.000 1.192 134 S CA -0.333 57.941 58.200 0.124 0.000 0.994 134 S CB 1.358 64.611 63.200 0.089 0.000 1.012 134 S HN 0.762 nan 8.310 nan 0.000 0.550 135 K N -0.052 120.388 120.400 0.066 0.000 2.074 135 K HA -0.110 4.178 4.320 -0.054 0.000 0.209 135 K C 0.585 177.204 176.600 0.032 0.000 1.048 135 K CA 2.131 58.444 56.287 0.043 0.000 0.926 135 K CB -0.872 31.648 32.500 0.032 0.000 0.713 135 K HN 0.773 nan 8.250 nan 0.000 0.444 136 D N -0.154 120.265 120.400 0.032 0.000 2.404 136 D HA 0.234 4.841 4.640 -0.054 0.000 0.267 136 D C -1.167 175.148 176.300 0.024 0.000 1.194 136 D CA -0.509 53.503 54.000 0.019 0.000 0.910 136 D CB 0.988 41.793 40.800 0.007 0.000 1.090 136 D HN 0.230 nan 8.370 nan 0.000 0.511 137 Q N 2.857 122.677 119.800 0.033 0.000 2.534 137 Q HA 0.146 4.454 4.340 -0.054 0.000 0.223 137 Q C 0.905 176.911 176.000 0.010 0.000 1.239 137 Q CA 0.101 55.928 55.803 0.040 0.000 0.936 137 Q CB 0.464 29.232 28.738 0.050 0.000 1.457 137 Q HN 0.266 nan 8.270 nan 0.000 0.547 138 K N 1.360 121.752 120.400 -0.013 0.000 2.360 138 K HA -0.137 4.151 4.320 -0.054 0.000 0.201 138 K C 0.256 176.762 176.600 -0.156 0.000 1.046 138 K CA 1.300 57.538 56.287 -0.082 0.000 0.945 138 K CB 0.306 32.739 32.500 -0.113 0.000 0.750 138 K HN 0.629 nan 8.250 nan 0.000 0.464 139 D N -0.030 120.331 120.400 -0.063 0.000 2.328 139 D HA 0.010 4.618 4.640 -0.054 0.000 0.221 139 D C 0.196 176.503 176.300 0.012 0.000 1.072 139 D CA 0.127 54.077 54.000 -0.083 0.000 0.850 139 D CB -0.003 40.861 40.800 0.106 0.000 0.922 139 D HN 0.042 nan 8.370 nan 0.000 0.516 140 L N 0.676 121.925 121.223 0.044 0.000 2.341 140 L HA 0.453 4.760 4.340 -0.054 0.000 0.278 140 L C -0.311 176.604 176.870 0.076 0.000 1.005 140 L CA -0.964 53.909 54.840 0.054 0.000 0.818 140 L CB 2.448 44.502 42.059 -0.009 0.000 1.259 140 L HN -0.184 nan 8.230 nan 0.000 0.418 141 I N 4.828 125.430 120.570 0.055 0.000 2.307 141 I HA 0.258 4.396 4.170 -0.054 0.000 0.287 141 I C -0.238 175.877 176.117 -0.004 0.000 1.054 141 I CA -0.280 61.031 61.300 0.018 0.000 1.218 141 I CB 0.755 38.714 38.000 -0.068 0.000 1.398 141 I HN 0.339 nan 8.210 nan 0.000 0.475 142 L N 7.122 128.337 121.223 -0.013 0.000 2.326 142 L HA 0.420 4.727 4.340 -0.054 0.000 0.278 142 L C -0.109 176.737 176.870 -0.040 0.000 1.092 142 L CA -0.349 54.469 54.840 -0.037 0.000 0.810 142 L CB 0.713 42.744 42.059 -0.047 0.000 1.153 142 L HN 0.575 nan 8.230 nan 0.000 0.439 143 Q N 1.457 121.228 119.800 -0.049 0.000 2.397 143 Q HA 0.626 4.934 4.340 -0.054 0.000 0.275 143 Q C 0.259 176.220 176.000 -0.065 0.000 1.090 143 Q CA -0.312 55.459 55.803 -0.055 0.000 0.809 143 Q CB 2.589 31.294 28.738 -0.056 0.000 1.362 143 Q HN 0.819 nan 8.270 nan 0.000 0.431 144 G N 1.944 110.706 108.800 -0.064 0.000 2.527 144 G HA2 -0.288 3.639 3.960 -0.054 0.000 0.268 144 G HA3 -0.288 3.639 3.960 -0.054 0.000 0.268 144 G C -0.178 174.686 174.900 -0.059 0.000 1.175 144 G CA 0.254 45.315 45.100 -0.066 0.000 0.962 144 G HN 0.717 nan 8.290 nan 0.000 0.560 145 D N 2.007 122.370 120.400 -0.062 0.000 2.328 145 D HA 0.437 5.044 4.640 -0.054 0.000 0.226 145 D C 1.412 177.675 176.300 -0.062 0.000 1.066 145 D CA 0.926 54.892 54.000 -0.056 0.000 0.861 145 D CB -0.175 40.594 40.800 -0.052 0.000 0.912 145 D HN 0.877 nan 8.370 nan 0.000 0.521 146 A N 1.067 123.843 122.820 -0.074 0.000 2.488 146 A HA 0.415 4.703 4.320 -0.054 0.000 0.249 146 A C 0.740 178.274 177.584 -0.083 0.000 1.083 146 A CA 0.079 52.061 52.037 -0.092 0.000 0.768 146 A CB 0.037 18.972 19.000 -0.108 0.000 1.017 146 A HN 0.151 nan 8.150 nan 0.000 0.496 147 T N -0.309 114.190 114.554 -0.092 0.000 2.909 147 T HA 0.762 5.080 4.350 -0.054 0.000 0.299 147 T C -0.195 174.448 174.700 -0.095 0.000 1.073 147 T CA -0.076 61.980 62.100 -0.074 0.000 0.999 147 T CB 1.507 70.347 68.868 -0.047 0.000 1.098 147 T HN 1.097 nan 8.240 nan 0.000 0.477 148 T N -2.015 112.500 114.554 -0.064 0.000 2.927 148 T HA 0.725 5.043 4.350 -0.054 0.000 0.286 148 T C 1.292 176.002 174.700 0.016 0.000 1.040 148 T CA -0.126 61.949 62.100 -0.042 0.000 1.010 148 T CB 0.995 69.859 68.868 -0.007 0.000 1.177 148 T HN 2.092 nan 8.240 nan 0.000 0.546 149 G N 0.894 109.735 108.800 0.069 0.000 2.205 149 G HA2 -0.304 3.623 3.960 -0.054 0.000 0.261 149 G HA3 -0.304 3.623 3.960 -0.054 0.000 0.261 149 G C 0.432 175.367 174.900 0.058 0.000 0.980 149 G CA 0.365 45.508 45.100 0.072 0.000 0.632 149 G HN 1.573 nan 8.290 nan 0.000 0.533 150 T N -0.300 114.279 114.554 0.041 0.000 4.280 150 T HA 0.439 4.756 4.350 -0.054 0.000 0.245 150 T C 0.515 175.249 174.700 0.056 0.000 1.100 150 T CA 0.583 62.703 62.100 0.034 0.000 1.137 150 T CB 0.390 69.264 68.868 0.009 0.000 1.296 150 T HN 0.455 nan 8.240 nan 0.000 0.998 151 D N 0.890 121.329 120.400 0.065 0.000 3.124 151 D HA -0.153 4.455 4.640 -0.054 0.000 0.212 151 D C 1.293 177.655 176.300 0.104 0.000 1.092 151 D CA 1.558 55.603 54.000 0.075 0.000 0.939 151 D CB -1.423 39.420 40.800 0.071 0.000 1.088 151 D HN 1.018 nan 8.370 nan 0.000 0.432 152 G N -0.903 107.972 108.800 0.124 0.000 2.179 152 G HA2 -0.338 3.589 3.960 -0.054 0.000 0.260 152 G HA3 -0.338 3.589 3.960 -0.054 0.000 0.260 152 G C 0.315 175.388 174.900 0.288 0.000 0.977 152 G CA 0.512 45.715 45.100 0.173 0.000 0.641 152 G HN 0.445 nan 8.290 nan 0.000 0.533 153 N N -0.562 118.276 118.700 0.229 0.000 2.485 153 N HA 0.708 5.415 4.740 -0.054 0.000 0.280 153 N C -0.470 175.048 175.510 0.013 0.000 1.205 153 N CA -0.674 52.521 53.050 0.242 0.000 0.959 153 N CB 1.505 40.078 38.487 0.143 0.000 1.206 153 N HN 0.358 nan 8.380 nan 0.000 0.545 154 L N 0.700 121.749 121.223 -0.290 0.000 2.298 154 L HA 0.392 4.700 4.340 -0.054 0.000 0.284 154 L C -0.692 176.021 176.870 -0.262 0.000 1.013 154 L CA -0.254 54.258 54.840 -0.546 0.000 0.824 154 L CB 0.672 41.987 42.059 -1.240 0.000 1.221 154 L HN 0.308 nan 8.230 nan 0.000 0.418 155 E N 6.133 126.232 120.200 -0.168 0.000 2.081 155 E HA 0.201 4.518 4.350 -0.054 0.000 0.276 155 E C 0.656 177.187 176.600 -0.116 0.000 0.950 155 E CA -0.258 56.084 56.400 -0.097 0.000 0.776 155 E CB 1.816 31.486 29.700 -0.050 0.000 1.094 155 E HN 0.772 nan 8.360 nan 0.000 0.402 156 L N 1.369 122.523 121.223 -0.115 0.000 2.109 156 L HA -0.072 4.236 4.340 -0.054 0.000 0.207 156 L C 1.311 178.130 176.870 -0.086 0.000 1.086 156 L CA 1.106 55.873 54.840 -0.121 0.000 0.760 156 L CB -0.272 41.706 42.059 -0.135 0.000 0.910 156 L HN 0.432 nan 8.230 nan 0.000 0.437 157 T N -3.147 111.372 114.554 -0.059 0.000 2.930 157 T HA 0.414 4.731 4.350 -0.054 0.000 0.290 157 T C 0.073 174.753 174.700 -0.033 0.000 1.052 157 T CA -1.059 61.013 62.100 -0.046 0.000 1.017 157 T CB 1.747 70.595 68.868 -0.034 0.000 1.137 157 T HN -0.113 nan 8.240 nan 0.000 0.511 158 R N 0.684 121.165 120.500 -0.031 0.000 2.537 158 R HA 0.323 4.631 4.340 -0.054 0.000 0.281 158 R C -0.842 175.451 176.300 -0.012 0.000 0.988 158 R CA 0.082 56.168 56.100 -0.023 0.000 1.077 158 R CB -0.036 30.249 30.300 -0.025 0.000 0.932 158 R HN 0.544 nan 8.270 nan 0.000 0.409 159 V N 2.582 122.492 119.914 -0.008 0.000 2.623 159 V HA 0.164 4.251 4.120 -0.054 0.000 0.304 159 V C 0.168 176.263 176.094 0.001 0.000 1.054 159 V CA -0.820 61.482 62.300 0.003 0.000 0.882 159 V CB 2.132 33.961 31.823 0.009 0.000 1.002 159 V HN 0.937 nan 8.190 nan 0.000 0.424 160 S N 2.647 118.350 115.700 0.004 0.000 2.645 160 S HA 0.300 4.737 4.470 -0.054 0.000 0.266 160 S C 1.496 176.101 174.600 0.007 0.000 1.258 160 S CA 0.037 58.239 58.200 0.003 0.000 0.990 160 S CB 1.320 64.522 63.200 0.003 0.000 0.967 160 S HN 0.937 nan 8.310 nan 0.000 0.556 161 S N 2.193 117.897 115.700 0.006 0.000 2.380 161 S HA -0.343 4.094 4.470 -0.054 0.000 0.229 161 S C 1.527 176.134 174.600 0.012 0.000 1.050 161 S CA 1.866 60.071 58.200 0.009 0.000 1.100 161 S CB -1.595 61.610 63.200 0.007 0.000 0.984 161 S HN 0.991 nan 8.310 nan 0.000 0.434 162 N N 2.083 120.790 118.700 0.012 0.000 2.588 162 N HA 0.156 4.864 4.740 -0.054 0.000 0.190 162 N C 1.175 176.696 175.510 0.018 0.000 1.094 162 N CA 1.018 54.077 53.050 0.014 0.000 0.921 162 N CB -0.863 37.632 38.487 0.013 0.000 0.959 162 N HN 0.773 nan 8.380 nan 0.000 0.448 163 G N -2.266 106.545 108.800 0.019 0.000 2.157 163 G HA2 -0.266 3.662 3.960 -0.054 0.000 0.239 163 G HA3 -0.266 3.662 3.960 -0.054 0.000 0.239 163 G C -0.083 174.833 174.900 0.026 0.000 0.982 163 G CA 0.151 45.265 45.100 0.024 0.000 0.650 163 G HN 0.469 nan 8.290 nan 0.000 0.527 164 S N 2.369 118.081 115.700 0.021 0.000 2.562 164 S HA 0.627 5.064 4.470 -0.054 0.000 0.275 164 S C -1.782 172.830 174.600 0.020 0.000 1.281 164 S CA -0.786 57.427 58.200 0.022 0.000 1.045 164 S CB 1.862 65.073 63.200 0.019 0.000 0.962 164 S HN 0.347 nan 8.310 nan 0.000 0.503 165 P HA 0.314 nan 4.420 nan 0.000 0.281 165 P C -1.160 176.145 177.300 0.009 0.000 1.249 165 P CA -0.326 62.786 63.100 0.019 0.000 0.810 165 P CB 0.550 32.270 31.700 0.033 0.000 1.008 166 Q N 1.565 121.363 119.800 -0.003 0.000 2.266 166 Q HA 0.612 4.919 4.340 -0.054 0.000 0.261 166 Q C 0.559 176.544 176.000 -0.025 0.000 0.985 166 Q CA -0.562 55.232 55.803 -0.015 0.000 0.873 166 Q CB 0.938 29.665 28.738 -0.019 0.000 1.306 166 Q HN 0.685 nan 8.270 nan 0.000 0.447 167 G N -0.429 108.347 108.800 -0.040 0.000 2.616 167 G HA2 0.424 4.351 3.960 -0.054 0.000 0.268 167 G HA3 0.424 4.351 3.960 -0.054 0.000 0.268 167 G C 0.476 175.336 174.900 -0.066 0.000 1.213 167 G CA 0.400 45.462 45.100 -0.064 0.000 0.926 167 G HN 1.690 nan 8.290 nan 0.000 0.523 168 S N -1.671 113.980 115.700 -0.081 0.000 3.549 168 S HA -0.175 4.262 4.470 -0.054 0.000 0.366 168 S C 0.521 175.086 174.600 -0.059 0.000 1.012 168 S CA 1.019 59.175 58.200 -0.073 0.000 1.141 168 S CB -1.331 61.825 63.200 -0.073 0.000 0.910 168 S HN 1.010 nan 8.310 nan 0.000 0.471 169 S N -0.266 115.401 115.700 -0.055 0.000 2.578 169 S HA 0.825 5.262 4.470 -0.054 0.000 0.301 169 S C -0.416 174.150 174.600 -0.057 0.000 1.091 169 S CA -0.466 57.704 58.200 -0.051 0.000 1.032 169 S CB 1.536 64.710 63.200 -0.042 0.000 1.064 169 S HN 0.358 nan 8.310 nan 0.000 0.508 170 V N 2.007 121.883 119.914 -0.063 0.000 2.817 170 V HA 0.807 4.894 4.120 -0.054 0.000 0.303 170 V C 0.162 176.207 176.094 -0.083 0.000 1.151 170 V CA -0.321 61.933 62.300 -0.077 0.000 0.929 170 V CB 1.701 33.472 31.823 -0.086 0.000 1.030 170 V HN 1.094 nan 8.190 nan 0.000 0.427 171 G N 3.499 112.242 108.800 -0.094 0.000 2.720 171 G HA2 0.812 4.740 3.960 -0.054 0.000 0.295 171 G HA3 0.812 4.740 3.960 -0.054 0.000 0.295 171 G C -1.639 173.196 174.900 -0.108 0.000 1.437 171 G CA -0.756 44.286 45.100 -0.096 0.000 0.886 171 G HN 0.578 nan 8.290 nan 0.000 0.509 172 R N -0.815 119.629 120.500 -0.093 0.000 2.799 172 R HA 0.820 5.128 4.340 -0.054 0.000 0.270 172 R C -1.162 175.101 176.300 -0.061 0.000 1.010 172 R CA -0.879 55.184 56.100 -0.061 0.000 0.916 172 R CB 2.648 32.939 30.300 -0.014 0.000 1.228 172 R HN 0.887 nan 8.270 nan 0.000 0.469 173 A N 1.954 124.736 122.820 -0.063 0.000 2.402 173 A HA 0.592 4.879 4.320 -0.054 0.000 0.291 173 A C -1.591 175.996 177.584 0.005 0.000 1.051 173 A CA -0.554 51.450 52.037 -0.055 0.000 0.716 173 A CB 0.851 19.775 19.000 -0.127 0.000 1.223 173 A HN 0.359 nan 8.150 nan 0.000 0.425 174 L N 2.188 123.451 121.223 0.066 0.000 2.334 174 L HA 0.583 4.890 4.340 -0.054 0.000 0.276 174 L C -0.130 176.839 176.870 0.166 0.000 1.014 174 L CA -0.404 54.486 54.840 0.084 0.000 0.815 174 L CB 1.281 43.340 42.059 0.000 0.000 1.268 174 L HN 0.691 nan 8.230 nan 0.000 0.428 175 F N 1.267 121.243 119.950 0.043 0.000 2.529 175 F HA 0.038 4.542 4.527 -0.037 0.000 0.365 175 F C 1.088 176.855 175.800 -0.056 0.000 1.102 175 F CA -0.004 57.908 58.000 -0.147 0.000 1.271 175 F CB 0.438 39.139 39.000 -0.499 0.000 1.120 175 F HN 0.499 nan 8.300 nan 0.000 0.579 176 Y N 4.254 123.997 120.300 -0.928 0.000 2.114 176 Y HA -0.048 4.473 4.550 -0.049 0.000 0.282 176 Y C 1.313 176.890 175.900 -0.537 0.000 1.165 176 Y CA 1.621 59.325 58.100 -0.661 0.000 1.148 176 Y CB -0.520 37.578 38.460 -0.603 0.000 0.972 176 Y HN 0.600 nan 8.280 nan 0.000 0.504 177 A N 0.634 123.116 122.820 -0.563 0.000 2.340 177 A HA 0.394 4.682 4.320 -0.054 0.000 0.268 177 A C -2.450 175.171 177.584 0.062 0.000 1.100 177 A CA -1.376 50.597 52.037 -0.108 0.000 0.803 177 A CB -0.252 18.801 19.000 0.088 0.000 1.043 177 A HN 0.153 nan 8.150 nan 0.000 0.488 178 P HA 0.375 nan 4.420 nan 0.000 0.274 178 P C -0.988 176.575 177.300 0.438 0.000 1.231 178 P CA -0.203 63.026 63.100 0.215 0.000 0.790 178 P CB 1.003 32.787 31.700 0.140 0.000 0.951 179 V N 2.053 122.205 119.914 0.397 0.000 2.448 179 V HA 0.193 4.281 4.120 -0.054 0.000 0.295 179 V C 0.035 176.164 176.094 0.058 0.000 1.025 179 V CA -0.516 61.969 62.300 0.307 0.000 0.859 179 V CB 1.098 33.079 31.823 0.264 0.000 0.988 179 V HN 0.584 nan 8.190 nan 0.000 0.431 180 H N 3.974 122.757 119.070 -0.479 0.000 3.109 180 H HA 0.180 4.705 4.556 -0.051 0.000 0.266 180 H C 0.924 175.980 175.328 -0.453 0.000 1.334 180 H CA -0.542 54.830 56.048 -1.126 0.000 1.456 180 H CB 0.735 29.654 29.762 -1.405 0.000 1.587 180 H HN 0.637 nan 8.280 nan 0.000 0.500 181 I N 5.950 126.436 120.570 -0.140 0.000 2.394 181 I HA -0.117 4.021 4.170 -0.054 0.000 0.251 181 I C 0.308 176.523 176.117 0.164 0.000 1.136 181 I CA 0.861 62.204 61.300 0.073 0.000 1.425 181 I CB -0.056 38.033 38.000 0.148 0.000 1.079 181 I HN 0.589 nan 8.210 nan 0.000 0.425 182 W N -0.277 120.971 121.300 -0.087 0.000 3.025 182 W HA 0.594 5.224 4.660 -0.049 0.000 0.343 182 W C -1.119 175.252 176.519 -0.248 0.000 1.246 182 W CA -0.795 56.481 57.345 -0.114 0.000 1.178 182 W CB 0.838 30.310 29.460 0.020 0.000 1.463 182 W HN -0.067 nan 8.180 nan 0.000 0.578 183 E N 0.810 121.182 120.200 0.287 0.000 2.683 183 E HA 0.175 4.492 4.350 -0.054 0.000 0.339 183 E C 0.187 176.955 176.600 0.279 0.000 0.921 183 E CA -0.041 56.457 56.400 0.164 0.000 0.786 183 E CB 1.618 31.155 29.700 -0.272 0.000 1.363 183 E HN 0.412 nan 8.360 nan 0.000 0.401 184 S N 1.857 117.784 115.700 0.379 0.000 2.400 184 S HA -0.283 4.155 4.470 -0.054 0.000 0.234 184 S C 1.626 176.293 174.600 0.112 0.000 1.049 184 S CA 1.929 60.251 58.200 0.203 0.000 1.039 184 S CB -0.511 62.797 63.200 0.180 0.000 0.856 184 S HN 0.632 nan 8.310 nan 0.000 0.465 185 S N 1.317 117.076 115.700 0.099 0.000 2.660 185 S HA 0.486 4.924 4.470 -0.054 0.000 0.228 185 S C 0.468 175.092 174.600 0.039 0.000 0.966 185 S CA 0.052 58.288 58.200 0.061 0.000 0.940 185 S CB -0.477 62.759 63.200 0.061 0.000 0.773 185 S HN 0.639 nan 8.310 nan 0.000 0.535 186 A N 0.744 123.588 122.820 0.038 0.000 2.305 186 A HA 0.686 4.974 4.320 -0.054 0.000 0.322 186 A C 1.005 178.599 177.584 0.016 0.000 1.187 186 A CA -0.761 51.286 52.037 0.017 0.000 0.825 186 A CB 1.021 20.022 19.000 0.003 0.000 1.164 186 A HN 0.164 nan 8.150 nan 0.000 0.498 187 V N 2.105 122.020 119.914 0.002 0.000 2.446 187 V HA -0.007 4.081 4.120 -0.054 0.000 0.244 187 V C 0.462 176.546 176.094 -0.016 0.000 1.039 187 V CA 1.246 63.541 62.300 -0.007 0.000 1.045 187 V CB -0.283 31.533 31.823 -0.012 0.000 0.681 187 V HN 0.565 nan 8.190 nan 0.000 0.459 188 V N 0.471 120.375 119.914 -0.017 0.000 2.488 188 V HA 0.795 4.882 4.120 -0.054 0.000 0.293 188 V C -0.383 175.705 176.094 -0.010 0.000 1.027 188 V CA -0.452 61.831 62.300 -0.028 0.000 0.862 188 V CB 1.286 33.080 31.823 -0.047 0.000 1.008 188 V HN 0.301 nan 8.190 nan 0.000 0.428 189 A N 4.116 126.946 122.820 0.017 0.000 2.330 189 A HA 1.012 5.300 4.320 -0.054 0.000 0.327 189 A C -0.047 177.589 177.584 0.086 0.000 1.155 189 A CA -0.171 51.913 52.037 0.078 0.000 0.803 189 A CB 1.490 20.588 19.000 0.163 0.000 1.208 189 A HN 1.341 nan 8.150 nan 0.000 0.477 190 S N 0.586 116.350 115.700 0.108 0.000 2.567 190 S HA 0.834 5.271 4.470 -0.054 0.000 0.270 190 S C -0.844 173.826 174.600 0.117 0.000 1.152 190 S CA -0.635 57.595 58.200 0.049 0.000 0.835 190 S CB 0.891 64.039 63.200 -0.087 0.000 1.115 190 S HN 1.889 nan 8.310 nan 0.000 0.459 191 F N -0.892 119.086 119.950 0.047 0.000 2.711 191 F HA 0.962 5.459 4.527 -0.049 0.000 0.313 191 F C -1.173 174.556 175.800 -0.118 0.000 1.141 191 F CA -0.811 57.109 58.000 -0.133 0.000 0.941 191 F CB 1.142 40.133 39.000 -0.015 0.000 1.349 191 F HN 0.982 nan 8.300 nan 0.000 0.464 192 E N 1.417 121.616 120.200 -0.002 0.000 2.390 192 E HA 0.829 5.146 4.350 -0.054 0.000 0.280 192 E C -2.055 174.536 176.600 -0.015 0.000 0.992 192 E CA -1.367 55.034 56.400 0.002 0.000 0.790 192 E CB 2.106 31.750 29.700 -0.094 0.000 1.248 192 E HN 1.286 nan 8.360 nan 0.000 0.447 193 A N 1.241 124.078 122.820 0.029 0.000 2.572 193 A HA 0.850 5.137 4.320 -0.054 0.000 0.295 193 A C -1.064 176.586 177.584 0.111 0.000 1.072 193 A CA -0.635 51.443 52.037 0.067 0.000 0.691 193 A CB 2.348 21.220 19.000 -0.213 0.000 1.291 193 A HN 0.518 nan 8.150 nan 0.000 0.404 194 T N 1.334 116.050 114.554 0.270 0.000 2.993 194 T HA 0.687 5.004 4.350 -0.054 0.000 0.312 194 T C -1.197 173.784 174.700 0.468 0.000 1.115 194 T CA -0.212 62.008 62.100 0.199 0.000 1.027 194 T CB 0.894 69.841 68.868 0.133 0.000 1.116 194 T HN 1.273 nan 8.240 nan 0.000 0.464 195 F N -0.576 119.500 119.950 0.210 0.000 2.619 195 F HA 0.816 5.313 4.527 -0.051 0.000 0.308 195 F C -0.305 175.620 175.800 0.208 0.000 1.097 195 F CA -1.123 57.051 58.000 0.290 0.000 0.953 195 F CB 1.093 40.249 39.000 0.260 0.000 1.287 195 F HN 0.544 nan 8.300 nan 0.000 0.446 196 T N 0.563 115.349 114.554 0.386 0.000 2.888 196 T HA 0.838 5.156 4.350 -0.054 0.000 0.284 196 T C -0.942 173.966 174.700 0.347 0.000 1.017 196 T CA -0.557 61.626 62.100 0.137 0.000 1.022 196 T CB 1.696 70.591 68.868 0.045 0.000 1.013 196 T HN 0.910 nan 8.240 nan 0.000 0.465 197 F N 0.621 120.693 119.950 0.203 0.000 2.650 197 F HA 0.858 5.353 4.527 -0.054 0.000 0.320 197 F C -1.713 174.201 175.800 0.189 0.000 1.091 197 F CA -1.974 56.166 58.000 0.234 0.000 0.962 197 F CB 1.402 40.589 39.000 0.311 0.000 1.363 197 F HN 0.581 nan 8.300 nan 0.000 0.482 198 L N 3.081 124.524 121.223 0.367 0.000 2.485 198 L HA 0.553 4.861 4.340 -0.054 0.000 0.260 198 L C -1.510 175.559 176.870 0.332 0.000 0.998 198 L CA -0.915 54.087 54.840 0.269 0.000 0.883 198 L CB 0.865 43.023 42.059 0.166 0.000 1.196 198 L HN 0.674 nan 8.230 nan 0.000 0.443 199 I N 4.904 125.735 120.570 0.434 0.000 2.297 199 I HA 0.369 4.507 4.170 -0.054 0.000 0.291 199 I C -0.001 176.249 176.117 0.221 0.000 1.033 199 I CA -0.291 61.211 61.300 0.337 0.000 1.253 199 I CB 0.830 39.076 38.000 0.410 0.000 1.396 199 I HN 0.506 nan 8.210 nan 0.000 0.476 200 K N 5.449 125.942 120.400 0.155 0.000 2.507 200 K HA 0.507 4.794 4.320 -0.054 0.000 0.251 200 K C -1.434 175.218 176.600 0.086 0.000 0.943 200 K CA -0.321 56.029 56.287 0.105 0.000 0.794 200 K CB 2.115 34.668 32.500 0.089 0.000 1.188 200 K HN 0.535 nan 8.250 nan 0.000 0.428 201 S N 4.673 120.415 115.700 0.071 0.000 2.557 201 S HA 0.475 4.912 4.470 -0.054 0.000 0.291 201 S C -1.882 172.749 174.600 0.053 0.000 1.116 201 S CA -1.527 56.714 58.200 0.070 0.000 0.992 201 S CB 1.500 64.753 63.200 0.088 0.000 1.028 201 S HN 0.594 nan 8.310 nan 0.000 0.484 202 P HA 0.016 nan 4.420 nan 0.000 0.220 202 P C -0.117 177.211 177.300 0.047 0.000 1.152 202 P CA 0.726 63.851 63.100 0.043 0.000 0.812 202 P CB -0.451 31.274 31.700 0.041 0.000 0.792 203 D N -0.359 120.083 120.400 0.070 0.000 2.354 203 D HA 0.095 4.703 4.640 -0.054 0.000 0.247 203 D C 1.230 177.564 176.300 0.056 0.000 1.138 203 D CA -0.538 53.513 54.000 0.085 0.000 0.958 203 D CB 0.211 41.103 40.800 0.153 0.000 1.144 203 D HN -0.133 nan 8.370 nan 0.000 0.458 204 S N -0.730 114.992 115.700 0.036 0.000 2.419 204 S HA -0.206 4.232 4.470 -0.054 0.000 0.235 204 S C 0.660 175.214 174.600 -0.076 0.000 1.019 204 S CA 0.824 59.010 58.200 -0.024 0.000 0.982 204 S CB -0.489 62.696 63.200 -0.025 0.000 0.789 204 S HN 0.622 nan 8.310 nan 0.000 0.490 205 H N 2.319 121.332 119.070 -0.094 0.000 2.854 205 H HA 0.434 4.958 4.556 -0.054 0.000 0.275 205 H C -2.949 172.363 175.328 -0.028 0.000 1.198 205 H CA -2.497 53.473 56.048 -0.130 0.000 1.489 205 H CB 1.249 30.798 29.762 -0.356 0.000 1.519 205 H HN 0.188 nan 8.280 nan 0.000 0.503 206 P HA 0.368 nan 4.420 nan 0.000 0.272 206 P C -0.866 176.606 177.300 0.287 0.000 1.223 206 P CA -0.276 62.956 63.100 0.220 0.000 0.784 206 P CB 1.860 33.646 31.700 0.143 0.000 0.923 207 A N 1.902 124.836 122.820 0.191 0.000 2.612 207 A HA 0.479 4.767 4.320 -0.054 0.000 0.293 207 A C -0.430 177.204 177.584 0.083 0.000 1.075 207 A CA -0.412 51.707 52.037 0.136 0.000 0.680 207 A CB 0.850 19.809 19.000 -0.068 0.000 1.279 207 A HN 0.395 nan 8.150 nan 0.000 0.411 208 D N -0.665 119.778 120.400 0.071 0.000 2.473 208 D HA 0.451 5.058 4.640 -0.054 0.000 0.230 208 D C 0.664 177.045 176.300 0.135 0.000 1.097 208 D CA 1.416 55.480 54.000 0.107 0.000 0.861 208 D CB 1.061 41.894 40.800 0.055 0.000 1.114 208 D HN 1.240 nan 8.370 nan 0.000 0.500 209 G N -0.177 108.685 108.800 0.103 0.000 2.369 209 G HA2 0.226 4.153 3.960 -0.054 0.000 0.293 209 G HA3 0.226 4.153 3.960 -0.054 0.000 0.293 209 G C -1.777 173.136 174.900 0.022 0.000 1.301 209 G CA -0.950 44.210 45.100 0.099 0.000 0.913 209 G HN -0.001 nan 8.290 nan 0.000 0.540 210 I N 0.050 120.603 120.570 -0.027 0.000 2.785 210 I HA 0.789 4.926 4.170 -0.054 0.000 0.302 210 I C 0.207 176.269 176.117 -0.092 0.000 1.069 210 I CA -1.058 60.179 61.300 -0.104 0.000 1.045 210 I CB 2.165 40.060 38.000 -0.175 0.000 1.236 210 I HN 1.182 nan 8.210 nan 0.000 0.429 211 A N 3.567 126.321 122.820 -0.110 0.000 2.547 211 A HA 0.681 4.968 4.320 -0.054 0.000 0.297 211 A C -1.672 175.909 177.584 -0.004 0.000 1.056 211 A CA -0.406 51.629 52.037 -0.003 0.000 0.688 211 A CB 1.594 20.609 19.000 0.025 0.000 1.282 211 A HN 0.575 nan 8.150 nan 0.000 0.400 212 F N 2.889 122.838 119.950 -0.002 0.000 2.404 212 F HA 0.801 5.298 4.527 -0.051 0.000 0.339 212 F C -0.759 175.116 175.800 0.125 0.000 1.105 212 F CA -1.119 56.861 58.000 -0.033 0.000 1.087 212 F CB 0.830 39.928 39.000 0.162 0.000 1.143 212 F HN 0.639 nan 8.300 nan 0.000 0.491 213 F N 5.017 124.415 119.950 -0.920 0.000 2.643 213 F HA 0.801 5.291 4.527 -0.062 0.000 0.314 213 F C -1.995 173.349 175.800 -0.761 0.000 1.096 213 F CA -1.646 55.975 58.000 -0.633 0.000 0.953 213 F CB 1.310 40.086 39.000 -0.373 0.000 1.345 213 F HN 0.279 nan 8.300 nan 0.000 0.468 214 I N 2.515 122.930 120.570 -0.258 0.000 2.499 214 I HA 0.558 4.695 4.170 -0.054 0.000 0.288 214 I C -0.764 175.374 176.117 0.036 0.000 1.048 214 I CA -0.532 60.621 61.300 -0.245 0.000 1.062 214 I CB 2.069 39.955 38.000 -0.191 0.000 1.238 214 I HN 0.932 nan 8.210 nan 0.000 0.426 215 S N 4.606 120.343 115.700 0.060 0.000 2.732 215 S HA 0.515 4.952 4.470 -0.054 0.000 0.293 215 S C -0.784 173.856 174.600 0.065 0.000 1.159 215 S CA -1.042 57.222 58.200 0.107 0.000 0.847 215 S CB 1.720 65.028 63.200 0.180 0.000 1.169 215 S HN 0.650 nan 8.310 nan 0.000 0.501 216 N N 0.507 119.241 118.700 0.058 0.000 2.441 216 N HA 0.094 4.801 4.740 -0.054 0.000 0.251 216 N C 1.277 176.804 175.510 0.029 0.000 1.242 216 N CA -0.318 52.761 53.050 0.049 0.000 0.898 216 N CB 0.213 38.722 38.487 0.037 0.000 1.100 216 N HN 0.724 nan 8.380 nan 0.000 0.443 217 I N -0.180 120.403 120.570 0.023 0.000 2.315 217 I HA -0.291 3.847 4.170 -0.054 0.000 0.251 217 I C 0.975 177.066 176.117 -0.044 0.000 1.125 217 I CA 1.477 62.770 61.300 -0.011 0.000 1.392 217 I CB -0.527 37.455 38.000 -0.029 0.000 1.065 217 I HN 0.577 nan 8.210 nan 0.000 0.424 218 D N 0.557 120.934 120.400 -0.039 0.000 2.561 218 D HA 0.039 4.647 4.640 -0.054 0.000 0.232 218 D C 0.483 176.757 176.300 -0.044 0.000 1.198 218 D CA -0.112 53.856 54.000 -0.053 0.000 0.826 218 D CB -0.016 40.751 40.800 -0.054 0.000 0.992 218 D HN 0.026 nan 8.370 nan 0.000 0.490 219 S N 0.259 115.942 115.700 -0.028 0.000 2.564 219 S HA 0.451 4.888 4.470 -0.054 0.000 0.278 219 S C -0.021 174.544 174.600 -0.057 0.000 1.333 219 S CA -0.376 57.802 58.200 -0.038 0.000 1.048 219 S CB 0.408 63.603 63.200 -0.008 0.000 0.900 219 S HN 0.435 nan 8.310 nan 0.000 0.505 220 S N 3.724 119.368 115.700 -0.093 0.000 2.588 220 S HA 0.534 4.972 4.470 -0.054 0.000 0.275 220 S C -0.585 173.927 174.600 -0.146 0.000 1.130 220 S CA -1.007 57.132 58.200 -0.102 0.000 0.855 220 S CB 0.489 63.641 63.200 -0.080 0.000 1.116 220 S HN 0.694 nan 8.310 nan 0.000 0.472 221 I N 2.285 122.766 120.570 -0.148 0.000 2.742 221 I HA 0.132 4.269 4.170 -0.054 0.000 0.287 221 I C -2.150 173.885 176.117 -0.137 0.000 1.186 221 I CA -1.099 60.097 61.300 -0.173 0.000 1.417 221 I CB -0.257 37.656 38.000 -0.146 0.000 1.377 221 I HN 0.427 nan 8.210 nan 0.000 0.556 222 P HA 0.060 nan 4.420 nan 0.000 0.268 222 P C -0.643 176.608 177.300 -0.082 0.000 1.205 222 P CA -0.170 62.868 63.100 -0.103 0.000 0.771 222 P CB 0.495 32.134 31.700 -0.101 0.000 0.858 223 S N 1.692 117.355 115.700 -0.061 0.000 2.549 223 S HA 0.344 4.781 4.470 -0.054 0.000 0.286 223 S C 1.548 176.121 174.600 -0.045 0.000 1.314 223 S CA 0.555 58.724 58.200 -0.052 0.000 1.062 223 S CB -0.159 63.016 63.200 -0.041 0.000 0.865 223 S HN 0.940 nan 8.310 nan 0.000 0.498 224 G N 1.909 110.681 108.800 -0.046 0.000 2.184 224 G HA2 -0.341 3.586 3.960 -0.054 0.000 0.264 224 G HA3 -0.341 3.586 3.960 -0.054 0.000 0.264 224 G C 0.591 175.466 174.900 -0.041 0.000 0.975 224 G CA 0.344 45.420 45.100 -0.040 0.000 0.642 224 G HN 1.302 nan 8.290 nan 0.000 0.536 225 S N 0.751 116.419 115.700 -0.053 0.000 2.967 225 S HA 0.406 4.844 4.470 -0.054 0.000 0.254 225 S C 1.132 175.698 174.600 -0.057 0.000 1.089 225 S CA 0.894 59.062 58.200 -0.053 0.000 1.183 225 S CB -0.585 62.564 63.200 -0.084 0.000 0.848 225 S HN 1.353 nan 8.310 nan 0.000 0.477 226 T N -1.987 112.536 114.554 -0.051 0.000 2.753 226 T HA 0.662 4.979 4.350 -0.054 0.000 0.309 226 T C 1.356 176.032 174.700 -0.041 0.000 1.043 226 T CA -0.128 61.940 62.100 -0.054 0.000 0.964 226 T CB -0.130 68.703 68.868 -0.058 0.000 1.206 226 T HN 1.154 nan 8.240 nan 0.000 0.528 227 G N 1.732 110.504 108.800 -0.047 0.000 2.614 227 G HA2 -0.410 3.518 3.960 -0.054 0.000 0.303 227 G HA3 -0.410 3.518 3.960 -0.054 0.000 0.303 227 G C 0.810 175.713 174.900 0.004 0.000 1.270 227 G CA 1.080 46.156 45.100 -0.040 0.000 0.988 227 G HN 1.256 nan 8.290 nan 0.000 0.551 228 R N 0.543 121.063 120.500 0.033 0.000 2.293 228 R HA 0.193 4.501 4.340 -0.054 0.000 0.219 228 R C 2.257 178.608 176.300 0.085 0.000 1.091 228 R CA 1.870 58.018 56.100 0.080 0.000 1.004 228 R CB -0.420 29.938 30.300 0.098 0.000 0.865 228 R HN 0.475 nan 8.270 nan 0.000 0.469 229 L N 0.883 122.144 121.223 0.063 0.000 2.591 229 L HA 0.202 4.509 4.340 -0.054 0.000 0.228 229 L C 0.625 177.534 176.870 0.066 0.000 1.133 229 L CA -0.017 54.886 54.840 0.104 0.000 0.880 229 L CB -0.258 41.846 42.059 0.075 0.000 1.033 229 L HN 0.211 nan 8.230 nan 0.000 0.450 230 L N 0.548 121.781 121.223 0.017 0.000 4.312 230 L HA -0.323 3.985 4.340 -0.054 0.000 0.427 230 L C 1.202 177.987 176.870 -0.142 0.000 1.149 230 L CA 0.484 55.301 54.840 -0.038 0.000 0.978 230 L CB -2.359 39.701 42.059 0.003 0.000 1.963 230 L HN 0.589 nan 8.230 nan 0.000 0.970 231 G N -1.185 107.520 108.800 -0.159 0.000 2.153 231 G HA2 -0.321 3.607 3.960 -0.054 0.000 0.252 231 G HA3 -0.321 3.607 3.960 -0.054 0.000 0.252 231 G C 0.593 175.246 174.900 -0.412 0.000 0.994 231 G CA 0.560 45.517 45.100 -0.240 0.000 0.698 231 G HN 0.430 nan 8.290 nan 0.000 0.521 232 L N -2.303 118.627 121.223 -0.489 0.000 2.526 232 L HA 0.490 4.797 4.340 -0.054 0.000 0.210 232 L C 0.816 177.090 176.870 -0.995 0.000 1.048 232 L CA 0.169 54.458 54.840 -0.918 0.000 0.852 232 L CB 0.134 41.440 42.059 -1.256 0.000 1.128 232 L HN 0.119 nan 8.230 nan 0.000 0.482 233 F N 0.134 120.004 119.950 -0.134 0.000 2.522 233 F HA 0.399 4.896 4.527 -0.049 0.000 0.324 233 F C -1.599 174.155 175.800 -0.076 0.000 1.077 233 F CA -2.234 55.710 58.000 -0.093 0.000 0.944 233 F CB 0.384 39.344 39.000 -0.066 0.000 1.175 233 F HN -0.271 nan 8.300 nan 0.000 0.468 234 P HA 0.019 nan 4.420 nan 0.000 0.231 234 P C -0.816 176.514 177.300 0.051 0.000 1.168 234 P CA 0.973 64.100 63.100 0.044 0.000 0.779 234 P CB 0.236 31.952 31.700 0.028 0.000 0.844 235 D N -2.175 118.273 120.400 0.081 0.000 2.665 235 D HA 0.382 4.990 4.640 -0.054 0.000 0.287 235 D C -0.506 175.810 176.300 0.027 0.000 1.266 235 D CA -0.967 53.057 54.000 0.040 0.000 0.830 235 D CB -0.043 40.767 40.800 0.018 0.000 1.356 235 D HN -0.178 nan 8.370 nan 0.000 0.437 236 A N -0.045 122.773 122.820 -0.004 0.000 2.476 236 A HA 0.210 4.498 4.320 -0.054 0.000 0.263 236 A C 0.141 177.681 177.584 -0.072 0.000 1.342 236 A CA -0.385 51.629 52.037 -0.038 0.000 0.926 236 A CB -1.436 17.553 19.000 -0.018 0.000 1.019 236 A HN 0.450 nan 8.150 nan 0.000 0.515 237 N N 0.000 118.656 118.700 -0.073 0.000 1.763 237 N HA 0.000 4.708 4.740 -0.054 0.000 0.220 237 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 237 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667